For BMRB entry 19382: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 127.730 -7.019 RESID 2 (V): HA 4.240 4.240 4.360 -0.120 RESID 2 (V): CA 61.832 61.832 62.166 -0.334 RESID 2 (V): CB 33.321 33.321 32.259 1.062 RESID 2 (V): H 8.063 8.063 8.357 -0.294 RESID 3 (E): N 124.381 124.381 128.233 -3.852 RESID 3 (E): HA 4.432 4.432 4.654 -0.222 RESID 3 (E): CA 55.660 55.660 55.448 0.212 RESID 3 (E): CB 31.558 31.558 32.046 -0.488 RESID 3 (E): H 8.589 8.589 8.419 0.170 RESID 4 (A): N 124.910 124.910 126.281 -1.371 RESID 4 (A): HA 4.284 4.284 4.710 -0.426 RESID 4 (A): CA 53.537 53.537 51.472 2.065 RESID 4 (A): CB 19.535 19.535 21.439 -1.904 RESID 4 (A): H 8.442 8.442 8.372 0.070 RESID 5 (D): N 119.622 119.622 126.573 -6.951 RESID 5 (D): HA 4.643 4.643 4.497 0.145 RESID 5 (D): CB 42.674 42.674 40.454 2.220 RESID 5 (D): H 8.363 8.363 8.484 -0.121 RESID 7 (P): HA 4.651 4.651 4.241 0.410 RESID 7 (P): CA 64.065 64.065 63.531 0.534 RESID 7 (P): CB 31.924 31.924 31.683 0.240 RESID 8 (G): N 110.020 110.020 110.018 0.002 RESID 8 (G): CA 45.373 45.373 45.027 0.346 RESID 8 (G): H 8.879 8.879 8.485 0.394 RESID 9 (K): N 121.894 121.894 123.632 -1.738 RESID 9 (K): HA 5.137 5.137 5.499 -0.362 RESID 9 (K): CA 56.028 56.028 55.229 0.799 RESID 9 (K): CB 35.188 35.188 34.653 0.535 RESID 9 (K): H 8.011 8.011 7.471 0.540 RESID 10 (L): N 127.289 127.289 126.295 0.994 RESID 10 (L): HA 4.980 4.980 5.340 -0.360 RESID 10 (L): CA 53.494 53.494 53.137 0.357 RESID 10 (L): CB 44.494 44.494 45.676 -1.182 RESID 10 (L): H 9.536 9.536 9.122 0.414 RESID 11 (F): N 123.068 123.068 122.756 0.312 RESID 11 (F): HA 4.418 4.418 4.856 -0.438 RESID 11 (F): CA 57.168 57.168 55.691 1.477 RESID 11 (F): CB 41.206 41.206 42.424 -1.218 RESID 11 (F): H 9.386 9.386 9.309 0.077 RESID 12 (I): N 127.476 127.476 126.793 0.683 RESID 12 (I): HA 4.813 4.813 4.704 0.109 RESID 12 (I): CB 38.791 38.791 36.690 2.101 RESID 12 (I): H 7.949 7.949 8.100 -0.151 RESID 13 (G): N 110.661 110.661 110.334 0.327 RESID 13 (G): CA 43.750 43.750 43.432 0.318 RESID 13 (G): H 8.939 8.939 7.542 1.397 RESID 14 (G): N 107.213 107.213 111.660 -4.447 RESID 14 (G): CA 45.776 45.776 44.787 0.989 RESID 14 (G): H 8.126 8.126 8.752 -0.626 RESID 15 (L): N 115.288 115.288 119.531 -4.243 RESID 15 (L): HA 4.057 4.057 4.131 -0.074 RESID 15 (L): CA 54.639 54.639 55.032 -0.393 RESID 15 (L): CB 43.295 43.295 42.223 1.072 RESID 15 (L): H 7.621 7.621 7.777 -0.156 RESID 16 (N): N 120.674 120.674 117.737 2.937 RESID 16 (N): HA 4.573 4.573 4.688 -0.115 RESID 16 (N): CB 38.631 38.631 40.177 -1.546 RESID 16 (N): H 9.597 9.597 8.358 1.239 RESID 17 (T): N 122.538 122.538 111.226 11.312 RESID 17 (T): HA 3.900 3.900 4.138 -0.238 RESID 17 (T): CA 65.542 65.542 64.474 1.068 RESID 17 (T): CB 68.594 68.594 69.212 -0.618 RESID 17 (T): H 8.807 8.807 8.551 0.256 RESID 18 (E): N 118.149 118.149 117.993 0.156 RESID 18 (E): HA 4.361 4.361 4.450 -0.089 RESID 18 (E): CA 56.413 56.413 56.066 0.346 RESID 18 (E): CB 29.914 29.914 28.875 1.039 RESID 18 (E): H 8.757 8.757 8.527 0.230 RESID 19 (T): N 119.146 119.146 117.541 1.605 RESID 19 (T): HA 4.088 4.088 4.207 -0.119 RESID 19 (T): CA 64.959 64.959 64.098 0.861 RESID 19 (T): CB 68.536 68.536 69.727 -1.191 RESID 19 (T): H 7.627 7.627 7.368 0.259 RESID 20 (N): N 126.361 126.361 121.629 4.732 RESID 20 (N): HA 4.916 4.916 4.843 0.073 RESID 20 (N): CA 50.998 50.998 51.791 -0.793 RESID 20 (N): CB 40.354 40.354 41.072 -0.718 RESID 20 (N): H 8.076 8.076 8.345 -0.269 RESID 21 (E): N 118.317 118.317 121.279 -2.962 RESID 21 (E): HA 3.721 3.721 4.032 -0.311 RESID 21 (E): CA 61.820 61.820 60.093 1.728 RESID 21 (E): CB 28.871 28.871 29.547 -0.676 RESID 21 (E): H 10.233 10.233 8.744 1.489 RESID 22 (K): N 118.930 118.930 119.379 -0.449 RESID 22 (K): HA 4.164 4.164 4.113 0.051 RESID 22 (K): CA 58.795 58.795 58.676 0.119 RESID 22 (K): CB 31.727 31.727 31.925 -0.198 RESID 22 (K): H 7.920 7.920 8.372 -0.452 RESID 23 (A): N 123.201 123.201 121.033 2.168 RESID 23 (A): HA 4.323 4.323 4.246 0.077 RESID 23 (A): CA 55.021 55.021 54.538 0.483 RESID 23 (A): CB 19.024 19.024 18.378 0.646 RESID 23 (A): H 7.915 7.915 7.536 0.379 RESID 24 (L): N 116.213 116.213 118.529 -2.316 RESID 24 (L): HA 4.167 4.167 4.330 -0.163 RESID 24 (L): CA 58.095 58.095 57.206 0.889 RESID 24 (L): CB 42.458 42.458 42.357 0.101 RESID 24 (L): H 7.760 7.760 7.276 0.484 RESID 25 (E): N 119.637 119.637 118.789 0.848 RESID 25 (E): HA 3.763 3.763 4.062 -0.299 RESID 25 (E): CA 60.215 60.215 59.019 1.196 RESID 25 (E): CB 29.849 29.849 29.692 0.157 RESID 25 (E): H 8.545 8.545 8.699 -0.154 RESID 26 (A): N 121.001 121.001 120.489 0.512 RESID 26 (A): HA 4.198 4.198 4.243 -0.045 RESID 26 (A): CA 55.081 55.081 54.368 0.713 RESID 26 (A): CB 18.419 18.419 18.924 -0.505 RESID 26 (A): H 7.975 7.975 7.491 0.484 RESID 27 (V): N 115.732 115.732 116.186 -0.454 RESID 27 (V): HA 3.943 3.943 3.960 -0.017 RESID 27 (V): CA 65.247 65.247 64.321 0.926 RESID 27 (V): CB 32.754 32.754 32.849 -0.095 RESID 27 (V): H 7.817 7.817 7.490 0.327 RESID 28 (F): N 115.329 115.329 117.910 -2.581 RESID 28 (F): HA 4.642 4.642 4.963 -0.321 RESID 28 (F): CA 62.702 62.702 59.517 3.185 RESID 28 (F): CB 38.284 38.284 39.393 -1.109 RESID 28 (F): H 8.607 8.607 7.776 0.831 RESID 29 (G): N 108.306 108.306 107.256 1.050 RESID 29 (G): CA 46.405 46.405 45.618 0.787 RESID 29 (G): H 8.425 8.425 7.781 0.644 RESID 30 (K): N 117.374 117.374 118.856 -1.482 RESID 30 (K): HA 4.096 4.096 4.071 0.025 RESID 30 (K): CA 57.893 57.893 57.478 0.415 RESID 30 (K): CB 31.996 31.996 31.764 0.232 RESID 30 (K): H 6.970 6.970 7.673 -0.703 RESID 31 (Y): N 115.689 115.689 117.005 -1.316 RESID 31 (Y): HA 4.295 4.295 4.787 -0.492 RESID 31 (Y): CA 59.813 59.813 58.603 1.210 RESID 31 (Y): CB 38.793 38.793 40.861 -2.068 RESID 31 (Y): H 7.741 7.741 7.582 0.159 RESID 32 (G): N 104.475 104.475 104.568 -0.093 RESID 32 (G): CA 44.596 44.596 45.457 -0.861 RESID 32 (G): H 7.401 7.401 7.503 -0.102 RESID 33 (R): N 116.936 116.936 121.045 -4.109 RESID 33 (R): HA 4.282 4.282 4.420 -0.138 RESID 33 (R): CA 57.903 57.903 55.944 1.959 RESID 33 (R): CB 30.754 30.754 31.098 -0.344 RESID 33 (R): H 8.286 8.286 8.494 -0.208 RESID 34 (I): N 128.703 128.703 126.405 2.298 RESID 34 (I): HA 4.028 4.028 3.963 0.065 RESID 34 (I): CA 60.851 60.851 62.566 -1.715 RESID 34 (I): CB 39.937 39.937 38.616 1.321 RESID 34 (I): H 8.797 8.797 8.467 0.330 RESID 35 (V): N 122.207 122.207 123.020 -0.813 RESID 35 (V): HA 4.277 4.277 4.300 -0.023 RESID 35 (V): CA 62.388 62.388 62.582 -0.194 RESID 35 (V): CB 33.054 33.054 32.981 0.073 RESID 35 (V): H 8.859 8.859 8.939 -0.080 RESID 36 (E): N 118.922 118.922 118.956 -0.034 RESID 36 (E): HA 4.535 4.535 4.523 0.012 RESID 36 (E): CA 56.844 56.844 55.962 0.882 RESID 36 (E): CB 34.132 34.132 32.923 1.209 RESID 36 (E): H 7.228 7.228 7.723 -0.495 RESID 37 (V): N 126.068 126.068 123.265 2.803 RESID 37 (V): HA 4.420 4.420 4.388 0.032 RESID 37 (V): CA 62.410 62.410 60.985 1.425 RESID 37 (V): CB 33.908 33.908 34.638 -0.730 RESID 37 (V): H 8.607 8.607 8.569 0.038 RESID 38 (L): N 129.638 129.638 125.628 4.010 RESID 38 (L): HA 4.792 4.792 4.792 -0.000 RESID 38 (L): CA 53.395 53.395 53.902 -0.507 RESID 38 (L): CB 44.538 44.538 45.710 -1.172 RESID 38 (L): H 9.052 9.052 9.049 0.003 RESID 39 (L): N 128.599 128.599 123.398 5.201 RESID 39 (L): HA 4.400 4.400 4.560 -0.160 RESID 39 (L): CA 53.997 53.997 54.296 -0.299 RESID 39 (L): CB 44.232 44.232 44.941 -0.710 RESID 39 (L): H 9.030 9.030 8.388 0.642 RESID 40 (M): N 125.937 125.937 125.044 0.893 RESID 40 (M): HA 4.595 4.595 4.688 -0.093 RESID 40 (M): CA 54.617 54.617 53.346 1.271 RESID 40 (M): CB 29.778 29.778 32.549 -2.771 RESID 40 (M): H 7.848 7.848 8.129 -0.281 RESID 41 (K): N 122.049 122.049 120.254 1.795 RESID 41 (K): HA 4.911 4.911 4.395 0.516 RESID 41 (K): CA 54.708 54.708 53.986 0.723 RESID 41 (K): CB 36.342 36.342 34.972 1.370 RESID 41 (K): H 8.444 8.444 8.040 0.404 RESID 42 (D): N 123.896 123.896 120.715 3.181 RESID 42 (D): HA 4.685 4.685 4.510 0.175 RESID 42 (D): CB 43.050 43.050 42.589 0.461 RESID 42 (D): H 8.864 8.864 8.611 0.253 RESID 43 (R): N 126.892 126.892 123.169 3.723 RESID 43 (R): HA 4.155 4.155 4.299 -0.144 RESID 43 (R): CA 58.790 58.790 57.391 1.399 RESID 43 (R): CB 30.330 30.330 30.413 -0.083 RESID 43 (R): H 8.983 8.983 8.636 0.347 RESID 44 (E): N 117.468 117.468 118.878 -1.410 RESID 44 (E): HA 4.371 4.371 4.447 -0.076 RESID 44 (E): CA 58.683 58.683 57.139 1.544 RESID 44 (E): CB 30.160 30.160 31.030 -0.871 RESID 44 (E): H 8.687 8.687 9.058 -0.371 RESID 45 (T): N 107.088 107.088 109.611 -2.523 RESID 45 (T): HA 4.447 4.447 4.397 0.050 RESID 45 (T): CA 61.838 61.838 61.267 0.571 RESID 45 (T): CB 71.163 71.163 70.480 0.683 RESID 45 (T): H 8.172 8.172 7.700 0.472 RESID 46 (N): N 117.525 117.525 119.034 -1.509 RESID 46 (N): HA 4.496 4.496 4.371 0.125 RESID 46 (N): CA 55.027 55.027 54.896 0.131 RESID 46 (N): CB 38.541 38.541 37.839 0.702 RESID 46 (N): H 8.389 8.389 8.098 0.291 RESID 47 (K): N 117.695 117.695 118.384 -0.689 RESID 47 (K): HA 4.457 4.457 4.172 0.285 RESID 47 (K): CA 55.547 55.547 57.769 -2.222 RESID 47 (K): CB 34.068 34.068 33.277 0.791 RESID 47 (K): H 7.649 7.649 7.514 0.135 RESID 48 (S): N 116.260 116.260 108.878 7.382 RESID 48 (S): HA 4.384 4.384 4.759 -0.375 RESID 48 (S): CA 58.462 58.462 57.041 1.421 RESID 48 (S): CB 64.621 64.621 64.675 -0.054 RESID 48 (S): H 8.787 8.787 8.185 0.602 RESID 49 (R): N 124.026 124.026 122.944 1.082 RESID 49 (R): HA 4.459 4.459 4.461 -0.002 RESID 49 (R): CA 56.741 56.741 55.976 0.765 RESID 49 (R): CB 31.900 31.900 30.715 1.185 RESID 49 (R): H 9.079 9.079 8.737 0.342 RESID 50 (G): N 106.539 106.539 107.751 -1.212 RESID 50 (G): CA 45.848 45.848 45.757 0.091 RESID 50 (G): H 9.178 9.178 8.223 0.955 RESID 51 (F): N 112.056 112.056 114.780 -2.724 RESID 51 (F): HA 5.296 5.296 5.635 -0.339 RESID 51 (F): CA 55.113 55.113 54.066 1.047 RESID 51 (F): CB 41.402 41.402 41.654 -0.251 RESID 51 (F): H 7.004 7.004 7.161 -0.157 RESID 52 (A): N 120.974 120.974 119.996 0.978 RESID 52 (A): HA 4.839 4.839 4.883 -0.044 RESID 52 (A): CA 49.666 49.666 50.980 -1.314 RESID 52 (A): CB 25.592 25.592 22.025 3.567 RESID 52 (A): H 8.832 8.832 7.616 1.216 RESID 53 (F): N 113.680 113.680 114.990 -1.310 RESID 53 (F): HA 5.673 5.673 5.703 -0.030 RESID 53 (F): CA 56.140 56.140 56.967 -0.827 RESID 53 (F): CB 42.661 42.661 44.313 -1.652 RESID 53 (F): H 8.710 8.710 7.980 0.730 RESID 54 (V): N 124.889 124.889 119.965 4.924 RESID 54 (V): HA 4.680 4.680 4.658 0.022 RESID 54 (V): CB 35.343 35.343 36.260 -0.917 RESID 54 (V): H 8.800 8.800 8.587 0.213 RESID 55 (T): N 123.052 123.052 125.675 -2.623 RESID 55 (T): HA 5.159 5.159 5.396 -0.237 RESID 55 (T): CA 61.912 61.912 61.547 0.365 RESID 55 (T): CB 69.698 69.698 69.713 -0.015 RESID 55 (T): H 8.943 8.943 9.040 -0.097 RESID 56 (F): N 128.514 128.514 126.041 2.473 RESID 56 (F): HA 4.815 4.815 4.933 -0.118 RESID 56 (F): CA 58.294 58.294 56.989 1.304 RESID 56 (F): CB 40.666 40.666 40.429 0.237 RESID 56 (F): H 8.917 8.917 9.392 -0.475 RESID 57 (E): N 121.809 121.809 121.468 0.341 RESID 57 (E): HA 3.952 3.952 4.214 -0.262 RESID 57 (E): CA 59.502 59.502 58.644 0.858 RESID 57 (E): CB 30.551 30.551 30.432 0.119 RESID 57 (E): H 8.240 8.240 8.797 -0.557 RESID 58 (S): N 112.478 112.478 112.603 -0.125 RESID 58 (S): HA 5.333 5.333 4.994 0.339 RESID 58 (S): CA 53.261 53.261 54.091 -0.830 RESID 58 (S): CB 64.505 64.505 64.764 -0.259 RESID 58 (S): H 9.461 9.461 7.661 1.800 RESID 59 (P): HA 4.148 4.148 4.560 -0.412 RESID 59 (P): CA 65.069 65.069 64.205 0.864 RESID 59 (P): CB 32.402 32.402 31.961 0.441 RESID 60 (A): N 120.882 120.882 120.648 0.234 RESID 60 (A): HA 4.098 4.098 4.411 -0.313 RESID 60 (A): CA 55.355 55.355 53.131 2.224 RESID 60 (A): CB 18.413 18.413 19.548 -1.135 RESID 60 (A): H 7.957 7.957 7.638 0.319 RESID 61 (D): N 120.196 120.196 120.314 -0.118 RESID 61 (D): HA 4.304 4.304 4.485 -0.181 RESID 61 (D): CA 56.972 56.972 57.119 -0.147 RESID 61 (D): CB 40.288 40.288 40.504 -0.216 RESID 61 (D): H 7.157 7.157 7.784 -0.627 RESID 62 (A): N 119.636 119.636 121.300 -1.664 RESID 62 (A): HA 3.267 3.267 2.709 0.558 RESID 62 (A): CA 54.367 54.367 54.308 0.059 RESID 62 (A): CB 19.004 19.004 18.123 0.881 RESID 62 (A): H 6.901 6.901 7.366 -0.465 RESID 63 (K): N 117.322 117.322 118.691 -1.369 RESID 63 (K): HA 3.975 3.975 3.880 0.095 RESID 63 (K): CA 59.638 59.638 59.453 0.185 RESID 63 (K): CB 32.046 32.046 32.181 -0.135 RESID 63 (K): H 7.605 7.605 7.667 -0.062 RESID 64 (D): N 120.944 120.944 118.103 2.841 RESID 64 (D): HA 4.364 4.364 4.385 -0.021 RESID 64 (D): CA 57.495 57.495 56.512 0.983 RESID 64 (D): CB 40.504 40.504 40.931 -0.426 RESID 64 (D): H 7.488 7.488 7.719 -0.231 RESID 65 (A): N 122.197 122.197 120.526 1.671 RESID 65 (A): HA 2.353 2.353 2.815 -0.462 RESID 65 (A): CA 54.483 54.483 54.198 0.285 RESID 65 (A): CB 19.852 19.852 19.049 0.803 RESID 65 (A): H 7.806 7.806 7.151 0.655 RESID 66 (A): N 118.722 118.722 118.736 -0.014 RESID 66 (A): HA 3.859 3.859 4.103 -0.244 RESID 66 (A): CA 55.381 55.381 53.643 1.738 RESID 66 (A): CB 17.814 17.814 18.501 -0.687 RESID 66 (A): H 8.247 8.247 7.819 0.428 RESID 67 (R): N 116.529 116.529 115.405 1.124 RESID 67 (R): HA 4.106 4.106 4.345 -0.239 RESID 67 (R): CA 58.934 58.934 56.787 2.147 RESID 67 (R): CB 30.152 30.152 30.678 -0.526 RESID 67 (R): H 7.803 7.803 7.384 0.419 RESID 68 (D): N 116.394 116.394 118.153 -1.759 RESID 68 (D): HA 4.732 4.732 4.711 0.021 RESID 68 (D): CB 42.683 42.683 42.913 -0.230 RESID 68 (D): H 7.800 7.800 7.892 -0.092 RESID 69 (M): N 111.832 111.832 117.522 -5.690 RESID 69 (M): HA 4.902 4.902 4.433 0.469 RESID 69 (M): CA 53.703 53.703 54.640 -0.937 RESID 69 (M): CB 32.130 32.130 32.475 -0.345 RESID 69 (M): H 8.203 8.203 8.046 0.157 RESID 70 (N): N 116.507 116.507 118.362 -1.855 RESID 70 (N): HA 4.459 4.459 4.578 -0.119 RESID 70 (N): CA 56.973 56.973 54.727 2.246 RESID 70 (N): CB 38.772 38.772 38.393 0.379 RESID 70 (N): H 7.724 7.724 7.684 0.039 RESID 71 (G): N 117.038 117.038 113.812 3.226 RESID 71 (G): CA 45.945 45.945 45.515 0.430 RESID 71 (G): H 9.065 9.065 8.232 0.833 RESID 72 (K): N 120.950 120.950 120.566 0.384 RESID 72 (K): HA 4.435 4.435 4.580 -0.145 RESID 72 (K): CA 55.424 55.424 54.822 0.602 RESID 72 (K): CB 33.056 33.056 33.634 -0.578 RESID 72 (K): H 7.949 7.949 7.604 0.345 RESID 73 (S): N 112.847 112.847 113.286 -0.439 RESID 73 (S): HA 5.076 5.076 5.136 -0.060 RESID 73 (S): CA 57.821 57.821 56.685 1.136 RESID 73 (S): CB 64.481 64.481 64.905 -0.424 RESID 73 (S): H 8.078 8.078 8.386 -0.308 RESID 74 (L): N 127.515 127.515 123.917 3.598 RESID 74 (L): HA 4.591 4.591 4.713 -0.122 RESID 74 (L): CA 54.810 54.810 53.847 0.963 RESID 74 (L): CB 44.722 44.722 45.418 -0.696 RESID 74 (L): H 9.069 9.069 8.938 0.131 RESID 75 (D): N 128.803 128.803 125.839 2.964 RESID 75 (D): HA 4.341 4.341 4.285 0.056 RESID 75 (D): CA 55.686 55.686 55.293 0.393 RESID 75 (D): CB 39.429 39.429 40.520 -1.091 RESID 75 (D): H 9.565 9.565 9.192 0.373 RESID 76 (G): N 101.959 101.959 103.076 -1.117 RESID 76 (G): CA 45.659 45.659 44.988 0.671 RESID 76 (G): H 8.447 8.447 8.371 0.076 RESID 77 (K): N 120.026 120.026 121.909 -1.883 RESID 77 (K): HA 4.712 4.712 4.695 0.017 RESID 77 (K): CB 34.902 34.902 33.910 0.992 RESID 77 (K): H 7.417 7.417 8.040 -0.623 RESID 78 (A): N 125.190 125.190 127.952 -2.762 RESID 78 (A): HA 4.537 4.537 4.831 -0.294 RESID 78 (A): CA 51.602 51.602 52.107 -0.505 RESID 78 (A): CB 18.228 18.228 19.492 -1.264 RESID 78 (A): H 8.304 8.304 8.747 -0.443 RESID 79 (I): N 119.566 119.566 115.679 3.887 RESID 79 (I): HA 4.843 4.843 5.277 -0.434 RESID 79 (I): CA 60.777 60.777 58.776 2.001 RESID 79 (I): CB 40.554 40.554 42.282 -1.728 RESID 79 (I): H 8.293 8.293 8.773 -0.480 RESID 80 (K): N 123.948 123.948 120.503 3.445 RESID 80 (K): HA 5.003 5.003 5.063 -0.060 RESID 80 (K): CA 54.328 54.328 53.940 0.388 RESID 80 (K): CB 34.970 34.970 36.345 -1.375 RESID 80 (K): H 8.552 8.552 8.689 -0.137 RESID 81 (V): N 123.950 123.950 125.169 -1.219 RESID 81 (V): HA 5.300 5.300 5.197 0.103 RESID 81 (V): CA 61.023 61.023 60.612 0.411 RESID 81 (V): CB 34.701 34.701 34.313 0.388 RESID 81 (V): H 8.753 8.753 8.808 -0.055 RESID 82 (E): N 123.264 123.264 124.499 -1.235 RESID 82 (E): HA 4.753 4.753 4.664 0.089 RESID 82 (E): CB 34.973 34.973 33.840 1.133 RESID 82 (E): H 9.060 9.060 8.370 0.690 RESID 83 (Q): N 121.972 121.972 121.603 0.369 RESID 83 (Q): HA 4.338 4.338 4.536 -0.198 RESID 83 (Q): CA 57.364 57.364 56.699 0.665 RESID 83 (Q): CB 28.986 28.986 28.997 -0.011 RESID 83 (Q): H 8.790 8.790 8.542 0.248 RESID 84 (A): N 129.351 129.351 129.277 0.074 RESID 84 (A): HA 5.276 5.276 4.575 0.701 RESID 84 (A): CA 52.862 52.862 52.232 0.630 RESID 84 (A): CB 19.761 19.761 20.202 -0.441 RESID 84 (A): H 9.051 9.051 8.692 0.359 RESID 85 (T): HA 4.767 4.767 4.519 0.248 RESID 85 (T): CB 70.557 70.557 71.223 -0.666 RESID 86 (K): N 120.733 120.733 120.413 0.320 RESID 86 (K): HA 4.460 4.460 4.541 -0.081 RESID 86 (K): CB 32.313 32.313 31.906 0.407 RESID 86 (K): H 8.517 8.517 8.409 0.108 RESID 87 (P): HA 4.433 4.433 4.536 -0.103 RESID 87 (P): CA 63.096 63.096 62.741 0.355 RESID 87 (P): CB 32.118 32.118 32.583 -0.465 RESID 88 (S): N 117.293 117.293 113.828 3.465 RESID 88 (S): HA 4.262 4.262 4.500 -0.238 RESID 88 (S): CA 59.204 59.204 57.663 1.541 RESID 88 (S): CB 63.891 63.891 63.361 0.530 RESID 88 (S): H 8.508 8.508 8.471 0.037 RESID 89 (F): N 120.710 120.710 119.846 0.864 RESID 89 (F): HA 4.643 4.643 4.969 -0.326 RESID 89 (F): CA 57.469 57.469 58.000 -0.531 RESID 89 (F): CB 39.240 39.240 39.209 0.031 RESID 89 (F): H 7.930 7.930 7.960 -0.030 RESID 90 (E): N 121.794 121.794 119.539 2.255 RESID 90 (E): HA 4.287 4.287 4.562 -0.275 RESID 90 (E): CA 56.701 56.701 55.606 1.095 RESID 90 (E): CB 30.383 30.383 31.804 -1.421 RESID 90 (E): H 8.099 8.099 7.575 0.524 RESID 91 (S): N 116.607 116.607 116.022 0.585 RESID 91 (S): HA 4.419 4.419 4.677 -0.258 RESID 91 (S): CA 59.090 59.090 56.944 2.146 RESID 91 (S): CB 64.011 64.011 65.839 -1.828 RESID 91 (S): H 8.194 8.194 8.413 -0.219 RESID 92 (G): N 110.531 110.531 109.288 1.243 RESID 92 (G): CA 45.493 45.493 45.034 0.459 RESID 92 (G): H 8.395 8.395 8.376 0.019 RESID 93 (R): N 120.515 120.515 121.852 -1.337 RESID 93 (R): HA 4.398 4.398 4.528 -0.130 RESID 93 (R): CA 56.203 56.203 55.457 0.746 RESID 93 (R): CB 31.056 31.056 31.708 -0.652 RESID 93 (R): H 8.046 8.046 8.420 -0.374 RESID 94 (R): N 123.050 123.050 120.390 2.660 RESID 94 (R): HA 4.408 4.408 4.048 0.360 RESID 94 (R): CB 31.051 31.051 29.783 1.268 RESID 94 (R): H 8.403 8.403 8.663 -0.260 N HA C CA CB H RESID 3 (E): -3.852 -0.222 ----- 0.212 -0.488 0.170 RESID 4 (A): -1.371 -0.426 ----- 2.065 -1.904 0.070 RESID 5 (D): -6.951 0.145 ----- ----- 2.220 -0.121 RESID 7 (P): ----- 0.410 ----- 0.534 0.240 ----- RESID 8 (G): 0.002 ----- ----- 0.346 ----- 0.394 RESID 9 (K): -1.738 -0.362 ----- 0.799 0.535 0.540 RESID 10 (L): 0.994 -0.360 ----- 0.357 -1.182 0.414 RESID 11 (F): 0.312 -0.438 ----- 1.477 -1.218 0.077 RESID 12 (I): 0.683 0.109 ----- ----- 2.101 -0.151 RESID 13 (G): 0.327 ----- ----- 0.318 ----- 1.397 RESID 14 (G): -4.447 ----- ----- 0.989 ----- -0.626 RESID 15 (L): -4.243 -0.074 ----- -0.393 1.072 -0.156 RESID 16 (N): 2.937 -0.115 ----- ----- -1.546 1.239 RESID 17 (T): 11.312 -0.238 ----- 1.068 -0.618 0.256 RESID 18 (E): 0.156 -0.089 ----- 0.346 1.039 0.230 RESID 19 (T): 1.605 -0.119 ----- 0.861 -1.191 0.259 RESID 20 (N): 4.732 0.073 ----- -0.793 -0.718 -0.269 RESID 21 (E): -2.962 -0.311 ----- 1.728 -0.676 1.489 RESID 22 (K): -0.449 0.051 ----- 0.119 -0.198 -0.452 RESID 23 (A): 2.168 0.077 ----- 0.483 0.646 0.379 RESID 24 (L): -2.316 -0.163 ----- 0.889 0.101 0.484 RESID 25 (E): 0.848 -0.299 ----- 1.196 0.157 -0.154 RESID 26 (A): 0.512 -0.045 ----- 0.713 -0.505 0.484 RESID 27 (V): -0.454 -0.017 ----- 0.926 -0.095 0.327 RESID 28 (F): -2.581 -0.321 ----- 3.185 -1.109 0.831 RESID 29 (G): 1.050 ----- ----- 0.787 ----- 0.644 RESID 30 (K): -1.482 0.025 ----- 0.415 0.232 -0.703 RESID 31 (Y): -1.316 -0.492 ----- 1.210 -2.068 0.159 RESID 32 (G): -0.093 ----- ----- -0.861 ----- -0.102 RESID 33 (R): -4.109 -0.138 ----- 1.959 -0.344 -0.208 RESID 34 (I): 2.298 0.065 ----- -1.715 1.321 0.330 RESID 35 (V): -0.813 -0.023 ----- -0.194 0.073 -0.080 RESID 36 (E): -0.034 0.012 ----- 0.882 1.209 -0.495 RESID 37 (V): 2.803 0.032 ----- 1.425 -0.730 0.038 RESID 38 (L): 4.010 -0.000 ----- -0.507 -1.172 0.003 RESID 39 (L): 5.201 -0.160 ----- -0.299 -0.710 0.642 RESID 40 (M): 0.893 -0.093 ----- 1.271 -2.771 -0.281 RESID 41 (K): 1.795 0.516 ----- 0.723 1.370 0.404 RESID 42 (D): 3.181 0.175 ----- ----- 0.461 0.253 RESID 43 (R): 3.723 -0.144 ----- 1.399 -0.083 0.347 RESID 44 (E): -1.410 -0.076 ----- 1.544 -0.871 -0.371 RESID 45 (T): -2.523 0.050 ----- 0.571 0.683 0.472 RESID 46 (N): -1.509 0.125 ----- 0.131 0.702 0.291 RESID 47 (K): -0.689 0.285 ----- -2.222 0.791 0.135 RESID 48 (S): 7.382 -0.375 ----- 1.421 -0.054 0.602 RESID 49 (R): 1.082 -0.002 ----- 0.765 1.185 0.342 RESID 50 (G): -1.212 ----- ----- 0.091 ----- 0.955 RESID 51 (F): -2.724 -0.339 ----- 1.047 -0.251 -0.157 RESID 52 (A): 0.978 -0.044 ----- -1.314 3.567 1.216 RESID 53 (F): -1.310 -0.030 ----- -0.827 -1.652 0.730 RESID 54 (V): 4.924 0.022 ----- ----- -0.917 0.213 RESID 55 (T): -2.623 -0.237 ----- 0.365 -0.015 -0.097 RESID 56 (F): 2.473 -0.118 ----- 1.304 0.237 -0.475 RESID 57 (E): 0.341 -0.262 ----- 0.858 0.119 -0.557 RESID 58 (S): -0.125 0.339 ----- -0.830 -0.259 1.800 RESID 59 (P): ----- -0.412 ----- 0.864 0.441 ----- RESID 60 (A): 0.234 -0.313 ----- 2.224 -1.135 0.319 RESID 61 (D): -0.118 -0.181 ----- -0.147 -0.216 -0.627 RESID 62 (A): -1.664 0.558 ----- 0.059 0.881 -0.465 RESID 63 (K): -1.369 0.095 ----- 0.185 -0.135 -0.062 RESID 64 (D): 2.841 -0.021 ----- 0.983 -0.426 -0.231 RESID 65 (A): 1.671 -0.462 ----- 0.285 0.803 0.655 RESID 66 (A): -0.014 -0.244 ----- 1.738 -0.687 0.428 RESID 67 (R): 1.124 -0.239 ----- 2.147 -0.526 0.419 RESID 68 (D): -1.759 0.021 ----- ----- -0.230 -0.092 RESID 69 (M): -5.690 0.469 ----- -0.937 -0.345 0.157 RESID 70 (N): -1.855 -0.119 ----- 2.246 0.379 0.039 RESID 71 (G): 3.226 ----- ----- 0.430 ----- 0.833 RESID 72 (K): 0.384 -0.145 ----- 0.602 -0.578 0.345 RESID 73 (S): -0.439 -0.060 ----- 1.136 -0.424 -0.308 RESID 74 (L): 3.598 -0.122 ----- 0.963 -0.696 0.131 RESID 75 (D): 2.964 0.056 ----- 0.393 -1.091 0.373 RESID 76 (G): -1.117 ----- ----- 0.671 ----- 0.076 RESID 77 (K): -1.883 0.017 ----- ----- 0.992 -0.623 RESID 78 (A): -2.762 -0.294 ----- -0.505 -1.264 -0.443 RESID 79 (I): 3.887 -0.434 ----- 2.001 -1.728 -0.480 RESID 80 (K): 3.445 -0.060 ----- 0.388 -1.375 -0.137 RESID 81 (V): -1.219 0.103 ----- 0.411 0.388 -0.055 RESID 82 (E): -1.235 0.089 ----- ----- 1.133 0.690 RESID 83 (Q): 0.369 -0.198 ----- 0.665 -0.011 0.248 RESID 84 (A): 0.074 0.701 ----- 0.630 -0.441 0.359 RESID 85 (T): ----- 0.248 ----- ----- -0.666 ----- RESID 86 (K): 0.320 -0.081 ----- ----- 0.407 0.108 RESID 87 (P): ----- -0.103 ----- 0.355 -0.465 ----- RESID 88 (S): 3.465 -0.238 ----- 1.541 0.530 0.037 RESID 89 (F): 0.864 -0.326 ----- -0.531 0.031 -0.030 RESID 90 (E): 2.255 -0.275 ----- 1.095 -1.421 0.524 RESID 91 (S): 0.585 -0.258 ----- 2.146 -1.828 -0.219 RESID 92 (G): 1.243 ----- ----- 0.459 ----- 0.019 RESID 93 (R): -1.337 -0.130 ----- 0.746 -0.652 -0.374 RESID 94 (R): 2.660 0.360 ----- ----- 1.268 -0.260 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 88 Average Difference: -0.240 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 100 Average Difference: 0.015 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 81 Average Difference: -0.614 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 83 Average Difference: 0.136 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 88 Average Difference: -0.162 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 124.560 -3.849 RESID 2 (V): HA 4.240 4.240 4.327 -0.087 RESID 2 (V): CA 61.832 61.832 62.969 -1.137 RESID 2 (V): CB 33.321 33.321 32.598 0.723 RESID 2 (V): H 8.063 8.063 8.281 -0.218 RESID 3 (E): N 124.381 124.381 123.063 1.318 RESID 3 (E): HA 4.432 4.432 4.362 0.070 RESID 3 (E): CA 55.660 55.660 56.080 -0.420 RESID 3 (E): CB 31.558 31.558 30.739 0.819 RESID 3 (E): H 8.589 8.589 7.938 0.651 RESID 4 (A): N 124.910 124.910 127.628 -2.718 RESID 4 (A): HA 4.284 4.284 4.553 -0.269 RESID 4 (A): CA 53.537 53.537 51.122 2.415 RESID 4 (A): CB 19.535 19.535 21.075 -1.540 RESID 4 (A): H 8.442 8.442 8.190 0.252 RESID 5 (D): N 119.622 119.622 126.176 -6.554 RESID 5 (D): HA 4.643 4.643 4.353 0.290 RESID 5 (D): CB 42.674 42.674 41.575 1.099 RESID 5 (D): H 8.363 8.363 8.692 -0.329 RESID 7 (P): HA 4.651 4.651 4.222 0.429 RESID 7 (P): CA 64.065 64.065 63.708 0.358 RESID 7 (P): CB 31.924 31.924 31.813 0.111 RESID 8 (G): N 110.020 110.020 110.617 -0.597 RESID 8 (G): CA 45.373 45.373 45.028 0.345 RESID 8 (G): H 8.879 8.879 8.519 0.360 RESID 9 (K): N 121.894 121.894 123.637 -1.743 RESID 9 (K): HA 5.137 5.137 5.398 -0.261 RESID 9 (K): CA 56.028 56.028 55.481 0.547 RESID 9 (K): CB 35.188 35.188 34.388 0.800 RESID 9 (K): H 8.011 8.011 7.703 0.308 RESID 10 (L): N 127.289 127.289 126.549 0.740 RESID 10 (L): HA 4.980 4.980 5.272 -0.292 RESID 10 (L): CA 53.494 53.494 53.191 0.304 RESID 10 (L): CB 44.494 44.494 45.687 -1.193 RESID 10 (L): H 9.536 9.536 9.122 0.414 RESID 11 (F): N 123.068 123.068 123.065 0.003 RESID 11 (F): HA 4.418 4.418 4.753 -0.335 RESID 11 (F): CA 57.168 57.168 55.794 1.374 RESID 11 (F): CB 41.206 41.206 42.242 -1.036 RESID 11 (F): H 9.386 9.386 9.331 0.055 RESID 12 (I): N 127.476 127.476 127.009 0.467 RESID 12 (I): HA 4.813 4.813 4.692 0.121 RESID 12 (I): CB 38.791 38.791 36.565 2.226 RESID 12 (I): H 7.949 7.949 8.087 -0.138 RESID 13 (G): N 110.661 110.661 110.128 0.533 RESID 13 (G): CA 43.750 43.750 43.584 0.166 RESID 13 (G): H 8.939 8.939 7.502 1.437 RESID 14 (G): N 107.213 107.213 111.978 -4.765 RESID 14 (G): CA 45.776 45.776 44.753 1.023 RESID 14 (G): H 8.126 8.126 8.741 -0.615 RESID 15 (L): N 115.288 115.288 119.475 -4.187 RESID 15 (L): HA 4.057 4.057 4.135 -0.078 RESID 15 (L): CA 54.639 54.639 55.024 -0.385 RESID 15 (L): CB 43.295 43.295 42.244 1.051 RESID 15 (L): H 7.621 7.621 7.863 -0.242 RESID 16 (N): N 120.674 120.674 118.470 2.204 RESID 16 (N): HA 4.573 4.573 4.688 -0.115 RESID 16 (N): CB 38.631 38.631 40.269 -1.637 RESID 16 (N): H 9.597 9.597 8.161 1.436 RESID 17 (T): N 122.538 122.538 112.658 9.880 RESID 17 (T): HA 3.900 3.900 4.159 -0.259 RESID 17 (T): CA 65.542 65.542 64.101 1.441 RESID 17 (T): CB 68.594 68.594 68.696 -0.102 RESID 17 (T): H 8.807 8.807 8.626 0.181 RESID 18 (E): N 118.149 118.149 118.266 -0.117 RESID 18 (E): HA 4.361 4.361 4.427 -0.066 RESID 18 (E): CA 56.413 56.413 56.289 0.124 RESID 18 (E): CB 29.914 29.914 29.253 0.661 RESID 18 (E): H 8.757 8.757 8.576 0.181 RESID 19 (T): N 119.146 119.146 117.682 1.464 RESID 19 (T): HA 4.088 4.088 4.220 -0.132 RESID 19 (T): CA 64.959 64.959 63.768 1.191 RESID 19 (T): CB 68.536 68.536 69.755 -1.219 RESID 19 (T): H 7.627 7.627 7.442 0.185 RESID 20 (N): N 126.361 126.361 122.683 3.678 RESID 20 (N): HA 4.916 4.916 4.927 -0.011 RESID 20 (N): CA 50.998 50.998 51.910 -0.912 RESID 20 (N): CB 40.354 40.354 41.451 -1.097 RESID 20 (N): H 8.076 8.076 8.417 -0.341 RESID 21 (E): N 118.317 118.317 121.261 -2.944 RESID 21 (E): HA 3.721 3.721 4.005 -0.284 RESID 21 (E): CA 61.820 61.820 60.123 1.697 RESID 21 (E): CB 28.871 28.871 29.569 -0.698 RESID 21 (E): H 10.233 10.233 8.749 1.484 RESID 22 (K): N 118.930 118.930 119.273 -0.343 RESID 22 (K): HA 4.164 4.164 4.123 0.041 RESID 22 (K): CA 58.795 58.795 58.550 0.244 RESID 22 (K): CB 31.727 31.727 31.957 -0.230 RESID 22 (K): H 7.920 7.920 8.356 -0.436 RESID 23 (A): N 123.201 123.201 121.294 1.907 RESID 23 (A): HA 4.323 4.323 4.258 0.065 RESID 23 (A): CA 55.021 55.021 54.537 0.484 RESID 23 (A): CB 19.024 19.024 18.472 0.552 RESID 23 (A): H 7.915 7.915 7.497 0.418 RESID 24 (L): N 116.213 116.213 118.537 -2.324 RESID 24 (L): HA 4.167 4.167 4.329 -0.162 RESID 24 (L): CA 58.095 58.095 57.223 0.872 RESID 24 (L): CB 42.458 42.458 42.355 0.103 RESID 24 (L): H 7.760 7.760 7.271 0.489 RESID 25 (E): N 119.637 119.637 118.752 0.885 RESID 25 (E): HA 3.763 3.763 4.071 -0.308 RESID 25 (E): CA 60.215 60.215 58.964 1.251 RESID 25 (E): CB 29.849 29.849 29.686 0.163 RESID 25 (E): H 8.545 8.545 8.658 -0.113 RESID 26 (A): N 121.001 121.001 121.022 -0.021 RESID 26 (A): HA 4.198 4.198 4.280 -0.082 RESID 26 (A): CA 55.081 55.081 54.486 0.595 RESID 26 (A): CB 18.419 18.419 18.882 -0.463 RESID 26 (A): H 7.975 7.975 7.509 0.466 RESID 27 (V): N 115.732 115.732 116.201 -0.469 RESID 27 (V): HA 3.943 3.943 3.997 -0.054 RESID 27 (V): CA 65.247 65.247 64.085 1.163 RESID 27 (V): CB 32.754 32.754 32.541 0.213 RESID 27 (V): H 7.817 7.817 7.553 0.264 RESID 28 (F): N 115.329 115.329 118.352 -3.023 RESID 28 (F): HA 4.642 4.642 4.957 -0.315 RESID 28 (F): CA 62.702 62.702 59.803 2.899 RESID 28 (F): CB 38.284 38.284 39.216 -0.932 RESID 28 (F): H 8.607 8.607 7.807 0.800 RESID 29 (G): N 108.306 108.306 107.131 1.175 RESID 29 (G): CA 46.405 46.405 45.626 0.779 RESID 29 (G): H 8.425 8.425 7.795 0.630 RESID 30 (K): N 117.374 117.374 118.906 -1.532 RESID 30 (K): HA 4.096 4.096 4.082 0.014 RESID 30 (K): CA 57.893 57.893 57.451 0.442 RESID 30 (K): CB 31.996 31.996 31.801 0.195 RESID 30 (K): H 6.970 6.970 7.621 -0.651 RESID 31 (Y): N 115.689 115.689 117.089 -1.400 RESID 31 (Y): HA 4.295 4.295 4.784 -0.489 RESID 31 (Y): CA 59.813 59.813 58.691 1.122 RESID 31 (Y): CB 38.793 38.793 40.867 -2.074 RESID 31 (Y): H 7.741 7.741 7.627 0.114 RESID 32 (G): N 104.475 104.475 104.521 -0.046 RESID 32 (G): CA 44.596 44.596 45.446 -0.850 RESID 32 (G): H 7.401 7.401 7.509 -0.108 RESID 33 (R): N 116.936 116.936 120.972 -4.036 RESID 33 (R): HA 4.282 4.282 4.421 -0.139 RESID 33 (R): CA 57.903 57.903 55.933 1.970 RESID 33 (R): CB 30.754 30.754 31.106 -0.352 RESID 33 (R): H 8.286 8.286 8.517 -0.231 RESID 34 (I): N 128.703 128.703 126.362 2.341 RESID 34 (I): HA 4.028 4.028 3.968 0.060 RESID 34 (I): CA 60.851 60.851 62.550 -1.699 RESID 34 (I): CB 39.937 39.937 38.638 1.299 RESID 34 (I): H 8.797 8.797 8.467 0.330 RESID 35 (V): N 122.207 122.207 122.841 -0.634 RESID 35 (V): HA 4.277 4.277 4.306 -0.029 RESID 35 (V): CA 62.388 62.388 62.547 -0.159 RESID 35 (V): CB 33.054 33.054 32.992 0.062 RESID 35 (V): H 8.859 8.859 8.947 -0.088 RESID 36 (E): N 118.922 118.922 119.206 -0.284 RESID 36 (E): HA 4.535 4.535 4.526 0.009 RESID 36 (E): CA 56.844 56.844 55.982 0.862 RESID 36 (E): CB 34.132 34.132 32.947 1.185 RESID 36 (E): H 7.228 7.228 7.652 -0.424 RESID 37 (V): N 126.068 126.068 122.974 3.094 RESID 37 (V): HA 4.420 4.420 4.380 0.040 RESID 37 (V): CA 62.410 62.410 61.389 1.022 RESID 37 (V): CB 33.908 33.908 34.924 -1.016 RESID 37 (V): H 8.607 8.607 8.535 0.072 RESID 38 (L): N 129.638 129.638 125.651 3.987 RESID 38 (L): HA 4.792 4.792 4.819 -0.027 RESID 38 (L): CA 53.395 53.395 53.742 -0.347 RESID 38 (L): CB 44.538 44.538 45.605 -1.067 RESID 38 (L): H 9.052 9.052 8.973 0.079 RESID 39 (L): N 128.599 128.599 123.501 5.098 RESID 39 (L): HA 4.400 4.400 4.488 -0.088 RESID 39 (L): CA 53.997 53.997 54.345 -0.348 RESID 39 (L): CB 44.232 44.232 44.568 -0.336 RESID 39 (L): H 9.030 9.030 8.345 0.685 RESID 40 (M): N 125.937 125.937 124.976 0.961 RESID 40 (M): HA 4.595 4.595 4.688 -0.093 RESID 40 (M): CA 54.617 54.617 53.213 1.404 RESID 40 (M): CB 29.778 29.778 32.439 -2.661 RESID 40 (M): H 7.848 7.848 8.247 -0.399 RESID 41 (K): N 122.049 122.049 121.376 0.673 RESID 41 (K): HA 4.911 4.911 4.530 0.381 RESID 41 (K): CA 54.708 54.708 54.533 0.175 RESID 41 (K): CB 36.342 36.342 35.020 1.323 RESID 41 (K): H 8.444 8.444 8.250 0.194 RESID 42 (D): N 123.896 123.896 120.510 3.386 RESID 42 (D): HA 4.685 4.685 4.529 0.156 RESID 42 (D): CB 43.050 43.050 42.302 0.748 RESID 42 (D): H 8.864 8.864 8.665 0.199 RESID 43 (R): N 126.892 126.892 124.900 1.992 RESID 43 (R): HA 4.155 4.155 4.229 -0.074 RESID 43 (R): CA 58.790 58.790 57.358 1.432 RESID 43 (R): CB 30.330 30.330 30.312 0.017 RESID 43 (R): H 8.983 8.983 8.739 0.244 RESID 44 (E): N 117.468 117.468 117.174 0.294 RESID 44 (E): HA 4.371 4.371 4.447 -0.076 RESID 44 (E): CA 58.683 58.683 57.095 1.588 RESID 44 (E): CB 30.160 30.160 31.232 -1.072 RESID 44 (E): H 8.687 8.687 8.767 -0.080 RESID 45 (T): N 107.088 107.088 109.615 -2.527 RESID 45 (T): HA 4.447 4.447 4.461 -0.014 RESID 45 (T): CA 61.838 61.838 61.226 0.612 RESID 45 (T): CB 71.163 71.163 70.559 0.604 RESID 45 (T): H 8.172 8.172 7.779 0.393 RESID 46 (N): N 117.525 117.525 119.144 -1.619 RESID 46 (N): HA 4.496 4.496 4.376 0.120 RESID 46 (N): CA 55.027 55.027 54.674 0.353 RESID 46 (N): CB 38.541 38.541 37.391 1.150 RESID 46 (N): H 8.389 8.389 8.142 0.247 RESID 47 (K): N 117.695 117.695 118.317 -0.622 RESID 47 (K): HA 4.457 4.457 4.228 0.229 RESID 47 (K): CA 55.547 55.547 57.462 -1.915 RESID 47 (K): CB 34.068 34.068 33.296 0.772 RESID 47 (K): H 7.649 7.649 7.588 0.061 RESID 48 (S): N 116.260 116.260 110.337 5.923 RESID 48 (S): HA 4.384 4.384 4.728 -0.344 RESID 48 (S): CA 58.462 58.462 56.625 1.837 RESID 48 (S): CB 64.621 64.621 64.802 -0.181 RESID 48 (S): H 8.787 8.787 8.191 0.596 RESID 49 (R): N 124.026 124.026 125.744 -1.718 RESID 49 (R): HA 4.459 4.459 4.426 0.033 RESID 49 (R): CA 56.741 56.741 56.090 0.651 RESID 49 (R): CB 31.900 31.900 30.450 1.450 RESID 49 (R): H 9.079 9.079 8.705 0.374 RESID 50 (G): N 106.539 106.539 106.942 -0.403 RESID 50 (G): CA 45.848 45.848 45.727 0.121 RESID 50 (G): H 9.178 9.178 7.982 1.196 RESID 51 (F): N 112.056 112.056 115.204 -3.148 RESID 51 (F): HA 5.296 5.296 5.600 -0.304 RESID 51 (F): CA 55.113 55.113 54.114 0.999 RESID 51 (F): CB 41.402 41.402 41.726 -0.324 RESID 51 (F): H 7.004 7.004 7.256 -0.252 RESID 52 (A): N 120.974 120.974 120.427 0.547 RESID 52 (A): HA 4.839 4.839 4.845 -0.006 RESID 52 (A): CA 49.666 49.666 51.078 -1.411 RESID 52 (A): CB 25.592 25.592 22.009 3.583 RESID 52 (A): H 8.832 8.832 7.550 1.282 RESID 53 (F): N 113.680 113.680 114.938 -1.258 RESID 53 (F): HA 5.673 5.673 5.681 -0.008 RESID 53 (F): CA 56.140 56.140 56.890 -0.750 RESID 53 (F): CB 42.661 42.661 44.244 -1.583 RESID 53 (F): H 8.710 8.710 7.975 0.735 RESID 54 (V): N 124.889 124.889 119.749 5.140 RESID 54 (V): HA 4.680 4.680 4.652 0.028 RESID 54 (V): CB 35.343 35.343 36.264 -0.921 RESID 54 (V): H 8.800 8.800 8.555 0.245 RESID 55 (T): N 123.052 123.052 125.572 -2.520 RESID 55 (T): HA 5.159 5.159 5.345 -0.186 RESID 55 (T): CA 61.912 61.912 61.532 0.380 RESID 55 (T): CB 69.698 69.698 69.723 -0.025 RESID 55 (T): H 8.943 8.943 9.020 -0.077 RESID 56 (F): N 128.514 128.514 125.915 2.599 RESID 56 (F): HA 4.815 4.815 4.944 -0.129 RESID 56 (F): CA 58.294 58.294 56.954 1.340 RESID 56 (F): CB 40.666 40.666 40.566 0.100 RESID 56 (F): H 8.917 8.917 9.310 -0.393 RESID 57 (E): N 121.809 121.809 121.641 0.168 RESID 57 (E): HA 3.952 3.952 4.221 -0.269 RESID 57 (E): CA 59.502 59.502 58.706 0.796 RESID 57 (E): CB 30.551 30.551 30.426 0.125 RESID 57 (E): H 8.240 8.240 8.810 -0.570 RESID 58 (S): N 112.478 112.478 112.740 -0.262 RESID 58 (S): HA 5.333 5.333 4.990 0.343 RESID 58 (S): CA 53.261 53.261 54.124 -0.863 RESID 58 (S): CB 64.505 64.505 64.742 -0.237 RESID 58 (S): H 9.461 9.461 7.666 1.795 RESID 59 (P): HA 4.148 4.148 4.596 -0.448 RESID 59 (P): CA 65.069 65.069 63.803 1.266 RESID 59 (P): CB 32.402 32.402 31.885 0.517 RESID 60 (A): N 120.882 120.882 121.218 -0.336 RESID 60 (A): HA 4.098 4.098 4.447 -0.349 RESID 60 (A): CA 55.355 55.355 52.995 2.360 RESID 60 (A): CB 18.413 18.413 19.723 -1.310 RESID 60 (A): H 7.957 7.957 7.591 0.366 RESID 61 (D): N 120.196 120.196 120.490 -0.294 RESID 61 (D): HA 4.304 4.304 4.482 -0.178 RESID 61 (D): CA 56.972 56.972 57.089 -0.117 RESID 61 (D): CB 40.288 40.288 40.524 -0.236 RESID 61 (D): H 7.157 7.157 7.755 -0.598 RESID 62 (A): N 119.636 119.636 121.089 -1.453 RESID 62 (A): HA 3.267 3.267 2.602 0.665 RESID 62 (A): CA 54.367 54.367 54.347 0.020 RESID 62 (A): CB 19.004 19.004 18.141 0.863 RESID 62 (A): H 6.901 6.901 7.275 -0.374 RESID 63 (K): N 117.322 117.322 117.655 -0.333 RESID 63 (K): HA 3.975 3.975 3.891 0.084 RESID 63 (K): CA 59.638 59.638 59.444 0.194 RESID 63 (K): CB 32.046 32.046 32.047 -0.001 RESID 63 (K): H 7.605 7.605 7.877 -0.272 RESID 64 (D): N 120.944 120.944 117.967 2.977 RESID 64 (D): HA 4.364 4.364 4.397 -0.033 RESID 64 (D): CA 57.495 57.495 56.376 1.119 RESID 64 (D): CB 40.504 40.504 40.957 -0.453 RESID 64 (D): H 7.488 7.488 7.740 -0.252 RESID 65 (A): N 122.197 122.197 120.188 2.009 RESID 65 (A): HA 2.353 2.353 2.839 -0.486 RESID 65 (A): CA 54.483 54.483 53.947 0.536 RESID 65 (A): CB 19.852 19.852 19.189 0.663 RESID 65 (A): H 7.806 7.806 7.088 0.718 RESID 66 (A): N 118.722 118.722 118.903 -0.181 RESID 66 (A): HA 3.859 3.859 4.151 -0.292 RESID 66 (A): CA 55.381 55.381 53.617 1.764 RESID 66 (A): CB 17.814 17.814 18.589 -0.775 RESID 66 (A): H 8.247 8.247 7.803 0.444 RESID 67 (R): N 116.529 116.529 115.390 1.139 RESID 67 (R): HA 4.106 4.106 4.396 -0.290 RESID 67 (R): CA 58.934 58.934 56.320 2.614 RESID 67 (R): CB 30.152 30.152 30.317 -0.165 RESID 67 (R): H 7.803 7.803 7.610 0.193 RESID 68 (D): N 116.394 116.394 117.943 -1.549 RESID 68 (D): HA 4.732 4.732 4.719 0.013 RESID 68 (D): CB 42.683 42.683 42.768 -0.085 RESID 68 (D): H 7.800 7.800 7.983 -0.183 RESID 69 (M): N 111.832 111.832 117.583 -5.751 RESID 69 (M): HA 4.902 4.902 4.432 0.470 RESID 69 (M): CA 53.703 53.703 54.646 -0.943 RESID 69 (M): CB 32.130 32.130 32.470 -0.340 RESID 69 (M): H 8.203 8.203 8.049 0.154 RESID 70 (N): N 116.507 116.507 117.874 -1.367 RESID 70 (N): HA 4.459 4.459 4.521 -0.062 RESID 70 (N): CA 56.973 56.973 54.679 2.294 RESID 70 (N): CB 38.772 38.772 38.563 0.209 RESID 70 (N): H 7.724 7.724 7.641 0.083 RESID 71 (G): N 117.038 117.038 113.783 3.255 RESID 71 (G): CA 45.945 45.945 45.558 0.387 RESID 71 (G): H 9.065 9.065 8.221 0.844 RESID 72 (K): N 120.950 120.950 120.565 0.385 RESID 72 (K): HA 4.435 4.435 4.564 -0.129 RESID 72 (K): CA 55.424 55.424 54.873 0.551 RESID 72 (K): CB 33.056 33.056 33.604 -0.548 RESID 72 (K): H 7.949 7.949 7.574 0.375 RESID 73 (S): N 112.847 112.847 113.342 -0.495 RESID 73 (S): HA 5.076 5.076 5.141 -0.065 RESID 73 (S): CA 57.821 57.821 56.673 1.148 RESID 73 (S): CB 64.481 64.481 64.929 -0.448 RESID 73 (S): H 8.078 8.078 8.383 -0.305 RESID 74 (L): N 127.515 127.515 124.225 3.290 RESID 74 (L): HA 4.591 4.591 4.725 -0.134 RESID 74 (L): CA 54.810 54.810 53.666 1.144 RESID 74 (L): CB 44.722 44.722 45.166 -0.444 RESID 74 (L): H 9.069 9.069 8.778 0.291 RESID 75 (D): N 128.803 128.803 124.400 4.403 RESID 75 (D): HA 4.341 4.341 4.246 0.095 RESID 75 (D): CA 55.686 55.686 56.191 -0.505 RESID 75 (D): CB 39.429 39.429 40.891 -1.462 RESID 75 (D): H 9.565 9.565 9.184 0.381 RESID 76 (G): N 101.959 101.959 104.667 -2.708 RESID 76 (G): CA 45.659 45.659 44.911 0.748 RESID 76 (G): H 8.447 8.447 8.104 0.343 RESID 77 (K): N 120.026 120.026 122.264 -2.238 RESID 77 (K): HA 4.712 4.712 4.744 -0.032 RESID 77 (K): CB 34.902 34.902 34.530 0.372 RESID 77 (K): H 7.417 7.417 8.134 -0.717 RESID 78 (A): N 125.190 125.190 127.385 -2.195 RESID 78 (A): HA 4.537 4.537 4.857 -0.320 RESID 78 (A): CA 51.602 51.602 51.993 -0.391 RESID 78 (A): CB 18.228 18.228 19.466 -1.238 RESID 78 (A): H 8.304 8.304 8.698 -0.394 RESID 79 (I): N 119.566 119.566 116.028 3.538 RESID 79 (I): HA 4.843 4.843 5.260 -0.417 RESID 79 (I): CA 60.777 60.777 58.775 2.002 RESID 79 (I): CB 40.554 40.554 42.149 -1.595 RESID 79 (I): H 8.293 8.293 8.734 -0.441 RESID 80 (K): N 123.948 123.948 120.724 3.224 RESID 80 (K): HA 5.003 5.003 5.059 -0.056 RESID 80 (K): CA 54.328 54.328 54.175 0.153 RESID 80 (K): CB 34.970 34.970 36.333 -1.363 RESID 80 (K): H 8.552 8.552 8.715 -0.163 RESID 81 (V): N 123.950 123.950 124.455 -0.505 RESID 81 (V): HA 5.300 5.300 5.263 0.037 RESID 81 (V): CA 61.023 61.023 61.079 -0.056 RESID 81 (V): CB 34.701 34.701 34.701 -0.000 RESID 81 (V): H 8.753 8.753 8.708 0.045 RESID 82 (E): N 123.264 123.264 124.132 -0.868 RESID 82 (E): HA 4.753 4.753 4.690 0.063 RESID 82 (E): CB 34.973 34.973 33.868 1.105 RESID 82 (E): H 9.060 9.060 8.319 0.741 RESID 83 (Q): N 121.972 121.972 121.835 0.137 RESID 83 (Q): HA 4.338 4.338 4.492 -0.154 RESID 83 (Q): CA 57.364 57.364 56.658 0.706 RESID 83 (Q): CB 28.986 28.986 28.941 0.045 RESID 83 (Q): H 8.790 8.790 8.579 0.211 RESID 84 (A): N 129.351 129.351 129.339 0.012 RESID 84 (A): HA 5.276 5.276 4.510 0.766 RESID 84 (A): CA 52.862 52.862 52.443 0.419 RESID 84 (A): CB 19.761 19.761 20.403 -0.642 RESID 84 (A): H 9.051 9.051 8.856 0.195 RESID 85 (T): HA 4.767 4.767 4.558 0.209 RESID 85 (T): CB 70.557 70.557 71.290 -0.733 RESID 86 (K): N 120.733 120.733 121.920 -1.187 RESID 86 (K): HA 4.460 4.460 4.446 0.014 RESID 86 (K): CB 32.313 32.313 31.899 0.414 RESID 86 (K): H 8.517 8.517 8.438 0.079 RESID 87 (P): HA 4.433 4.433 4.682 -0.249 RESID 87 (P): CA 63.096 63.096 62.742 0.354 RESID 87 (P): CB 32.118 32.118 32.750 -0.632 RESID 88 (S): N 117.293 117.293 113.661 3.632 RESID 88 (S): HA 4.262 4.262 4.552 -0.290 RESID 88 (S): CA 59.204 59.204 58.321 0.883 RESID 88 (S): CB 63.891 63.891 64.013 -0.122 RESID 88 (S): H 8.508 8.508 8.409 0.099 RESID 89 (F): N 120.710 120.710 120.177 0.533 RESID 89 (F): HA 4.643 4.643 4.785 -0.142 RESID 89 (F): CA 57.469 57.469 57.190 0.279 RESID 89 (F): CB 39.240 39.240 38.937 0.304 RESID 89 (F): H 7.930 7.930 8.114 -0.184 RESID 90 (E): N 121.794 121.794 120.155 1.639 RESID 90 (E): HA 4.287 4.287 4.390 -0.103 RESID 90 (E): CA 56.701 56.701 55.086 1.615 RESID 90 (E): CB 30.383 30.383 31.131 -0.748 RESID 90 (E): H 8.099 8.099 7.825 0.274 RESID 91 (S): N 116.607 116.607 113.355 3.252 RESID 91 (S): HA 4.419 4.419 4.544 -0.125 RESID 91 (S): CA 59.090 59.090 57.073 2.017 RESID 91 (S): CB 64.011 64.011 64.243 -0.232 RESID 91 (S): H 8.194 8.194 8.161 0.033 RESID 92 (G): N 110.531 110.531 109.815 0.716 RESID 92 (G): CA 45.493 45.493 45.215 0.278 RESID 92 (G): H 8.395 8.395 8.499 -0.104 RESID 93 (R): N 120.515 120.515 123.036 -2.521 RESID 93 (R): HA 4.398 4.398 4.420 -0.022 RESID 93 (R): CA 56.203 56.203 54.777 1.426 RESID 93 (R): CB 31.056 31.056 31.957 -0.901 RESID 93 (R): H 8.046 8.046 7.945 0.101 RESID 94 (R): N 123.050 123.050 120.330 2.720 RESID 94 (R): HA 4.408 4.408 4.147 0.261 RESID 94 (R): CB 31.051 31.051 29.504 1.547 RESID 94 (R): H 8.403 8.403 8.747 -0.344 N HA C CA CB H RESID 3 (E): 1.318 0.070 ----- -0.420 0.819 0.651 RESID 4 (A): -2.718 -0.269 ----- 2.415 -1.540 0.252 RESID 5 (D): -6.554 0.290 ----- ----- 1.099 -0.329 RESID 7 (P): ----- 0.429 ----- 0.358 0.111 ----- RESID 8 (G): -0.597 ----- ----- 0.345 ----- 0.360 RESID 9 (K): -1.743 -0.261 ----- 0.547 0.800 0.308 RESID 10 (L): 0.740 -0.292 ----- 0.304 -1.193 0.414 RESID 11 (F): 0.003 -0.335 ----- 1.374 -1.036 0.055 RESID 12 (I): 0.467 0.121 ----- ----- 2.226 -0.138 RESID 13 (G): 0.533 ----- ----- 0.166 ----- 1.437 RESID 14 (G): -4.765 ----- ----- 1.023 ----- -0.615 RESID 15 (L): -4.187 -0.078 ----- -0.385 1.051 -0.242 RESID 16 (N): 2.204 -0.115 ----- ----- -1.637 1.436 RESID 17 (T): 9.880 -0.259 ----- 1.441 -0.102 0.181 RESID 18 (E): -0.117 -0.066 ----- 0.124 0.661 0.181 RESID 19 (T): 1.464 -0.132 ----- 1.191 -1.219 0.185 RESID 20 (N): 3.678 -0.011 ----- -0.912 -1.097 -0.341 RESID 21 (E): -2.944 -0.284 ----- 1.697 -0.698 1.484 RESID 22 (K): -0.343 0.041 ----- 0.244 -0.230 -0.436 RESID 23 (A): 1.907 0.065 ----- 0.484 0.552 0.418 RESID 24 (L): -2.324 -0.162 ----- 0.872 0.103 0.489 RESID 25 (E): 0.885 -0.308 ----- 1.251 0.163 -0.113 RESID 26 (A): -0.021 -0.082 ----- 0.595 -0.463 0.466 RESID 27 (V): -0.469 -0.054 ----- 1.163 0.213 0.264 RESID 28 (F): -3.023 -0.315 ----- 2.899 -0.932 0.800 RESID 29 (G): 1.175 ----- ----- 0.779 ----- 0.630 RESID 30 (K): -1.532 0.014 ----- 0.442 0.195 -0.651 RESID 31 (Y): -1.400 -0.489 ----- 1.122 -2.074 0.114 RESID 32 (G): -0.046 ----- ----- -0.850 ----- -0.108 RESID 33 (R): -4.036 -0.139 ----- 1.970 -0.352 -0.231 RESID 34 (I): 2.341 0.060 ----- -1.699 1.299 0.330 RESID 35 (V): -0.634 -0.029 ----- -0.159 0.062 -0.088 RESID 36 (E): -0.284 0.009 ----- 0.862 1.185 -0.424 RESID 37 (V): 3.094 0.040 ----- 1.022 -1.016 0.072 RESID 38 (L): 3.987 -0.027 ----- -0.347 -1.067 0.079 RESID 39 (L): 5.098 -0.088 ----- -0.348 -0.336 0.685 RESID 40 (M): 0.961 -0.093 ----- 1.404 -2.661 -0.399 RESID 41 (K): 0.673 0.381 ----- 0.175 1.323 0.194 RESID 42 (D): 3.386 0.156 ----- ----- 0.748 0.199 RESID 43 (R): 1.992 -0.074 ----- 1.432 0.017 0.244 RESID 44 (E): 0.294 -0.076 ----- 1.588 -1.072 -0.080 RESID 45 (T): -2.527 -0.014 ----- 0.612 0.604 0.393 RESID 46 (N): -1.619 0.120 ----- 0.353 1.150 0.247 RESID 47 (K): -0.622 0.229 ----- -1.915 0.772 0.061 RESID 48 (S): 5.923 -0.344 ----- 1.837 -0.181 0.596 RESID 49 (R): -1.718 0.033 ----- 0.651 1.450 0.374 RESID 50 (G): -0.403 ----- ----- 0.121 ----- 1.196 RESID 51 (F): -3.148 -0.304 ----- 0.999 -0.324 -0.252 RESID 52 (A): 0.547 -0.006 ----- -1.411 3.583 1.282 RESID 53 (F): -1.258 -0.008 ----- -0.750 -1.583 0.735 RESID 54 (V): 5.140 0.028 ----- ----- -0.921 0.245 RESID 55 (T): -2.520 -0.186 ----- 0.380 -0.025 -0.077 RESID 56 (F): 2.599 -0.129 ----- 1.340 0.100 -0.393 RESID 57 (E): 0.168 -0.269 ----- 0.796 0.125 -0.570 RESID 58 (S): -0.262 0.343 ----- -0.863 -0.237 1.795 RESID 59 (P): ----- -0.448 ----- 1.266 0.517 ----- RESID 60 (A): -0.336 -0.349 ----- 2.360 -1.310 0.366 RESID 61 (D): -0.294 -0.178 ----- -0.117 -0.236 -0.598 RESID 62 (A): -1.453 0.665 ----- 0.020 0.863 -0.374 RESID 63 (K): -0.333 0.084 ----- 0.194 -0.001 -0.272 RESID 64 (D): 2.977 -0.033 ----- 1.119 -0.453 -0.252 RESID 65 (A): 2.009 -0.486 ----- 0.536 0.663 0.718 RESID 66 (A): -0.181 -0.292 ----- 1.764 -0.775 0.444 RESID 67 (R): 1.139 -0.290 ----- 2.614 -0.165 0.193 RESID 68 (D): -1.549 0.013 ----- ----- -0.085 -0.183 RESID 69 (M): -5.751 0.470 ----- -0.943 -0.340 0.154 RESID 70 (N): -1.367 -0.062 ----- 2.294 0.209 0.083 RESID 71 (G): 3.255 ----- ----- 0.387 ----- 0.844 RESID 72 (K): 0.385 -0.129 ----- 0.551 -0.548 0.375 RESID 73 (S): -0.495 -0.065 ----- 1.148 -0.448 -0.305 RESID 74 (L): 3.290 -0.134 ----- 1.144 -0.444 0.291 RESID 75 (D): 4.403 0.095 ----- -0.505 -1.462 0.381 RESID 76 (G): -2.708 ----- ----- 0.748 ----- 0.343 RESID 77 (K): -2.238 -0.032 ----- ----- 0.372 -0.717 RESID 78 (A): -2.195 -0.320 ----- -0.391 -1.238 -0.394 RESID 79 (I): 3.538 -0.417 ----- 2.002 -1.595 -0.441 RESID 80 (K): 3.224 -0.056 ----- 0.153 -1.363 -0.163 RESID 81 (V): -0.505 0.037 ----- -0.056 -0.000 0.045 RESID 82 (E): -0.868 0.063 ----- ----- 1.105 0.741 RESID 83 (Q): 0.137 -0.154 ----- 0.706 0.045 0.211 RESID 84 (A): 0.012 0.766 ----- 0.419 -0.642 0.195 RESID 85 (T): ----- 0.209 ----- ----- -0.733 ----- RESID 86 (K): -1.187 0.014 ----- ----- 0.414 0.079 RESID 87 (P): ----- -0.249 ----- 0.354 -0.632 ----- RESID 88 (S): 3.632 -0.290 ----- 0.883 -0.122 0.099 RESID 89 (F): 0.533 -0.142 ----- 0.279 0.304 -0.184 RESID 90 (E): 1.639 -0.103 ----- 1.615 -0.748 0.274 RESID 91 (S): 3.252 -0.125 ----- 2.017 -0.232 0.033 RESID 92 (G): 0.716 ----- ----- 0.278 ----- -0.104 RESID 93 (R): -2.521 -0.022 ----- 1.426 -0.901 0.101 RESID 94 (R): 2.720 0.261 ----- ----- 1.547 -0.344 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 88 Average Difference: -0.201 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 100 Average Difference: 0.009 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 81 Average Difference: -0.610 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 83 Average Difference: 0.112 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 88 Average Difference: -0.168 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 123.893 -3.182 RESID 2 (V): HA 4.240 4.240 4.418 -0.178 RESID 2 (V): CA 61.832 61.832 62.221 -0.389 RESID 2 (V): CB 33.321 33.321 32.759 0.562 RESID 2 (V): H 8.063 8.063 8.179 -0.116 RESID 3 (E): N 124.381 124.381 122.527 1.854 RESID 3 (E): HA 4.432 4.432 4.364 0.068 RESID 3 (E): CA 55.660 55.660 56.038 -0.378 RESID 3 (E): CB 31.558 31.558 30.294 1.264 RESID 3 (E): H 8.589 8.589 7.843 0.746 RESID 4 (A): N 124.910 124.910 126.783 -1.873 RESID 4 (A): HA 4.284 4.284 4.494 -0.210 RESID 4 (A): CA 53.537 53.537 50.794 2.743 RESID 4 (A): CB 19.535 19.535 21.368 -1.833 RESID 4 (A): H 8.442 8.442 8.087 0.355 RESID 5 (D): N 119.622 119.622 127.395 -7.773 RESID 5 (D): HA 4.643 4.643 4.558 0.085 RESID 5 (D): CB 42.674 42.674 39.627 3.046 RESID 5 (D): H 8.363 8.363 8.534 -0.171 RESID 7 (P): HA 4.651 4.651 4.227 0.424 RESID 7 (P): CA 64.065 64.065 63.495 0.570 RESID 7 (P): CB 31.924 31.924 31.854 0.070 RESID 8 (G): N 110.020 110.020 108.989 1.031 RESID 8 (G): CA 45.373 45.373 45.053 0.320 RESID 8 (G): H 8.879 8.879 8.510 0.369 RESID 9 (K): N 121.894 121.894 123.442 -1.548 RESID 9 (K): HA 5.137 5.137 5.556 -0.419 RESID 9 (K): CA 56.028 56.028 55.085 0.943 RESID 9 (K): CB 35.188 35.188 34.860 0.328 RESID 9 (K): H 8.011 8.011 7.440 0.571 RESID 10 (L): N 127.289 127.289 126.189 1.100 RESID 10 (L): HA 4.980 4.980 5.318 -0.338 RESID 10 (L): CA 53.494 53.494 53.142 0.352 RESID 10 (L): CB 44.494 44.494 45.666 -1.171 RESID 10 (L): H 9.536 9.536 9.069 0.467 RESID 11 (F): N 123.068 123.068 122.990 0.078 RESID 11 (F): HA 4.418 4.418 4.824 -0.406 RESID 11 (F): CA 57.168 57.168 55.747 1.421 RESID 11 (F): CB 41.206 41.206 42.373 -1.167 RESID 11 (F): H 9.386 9.386 9.308 0.078 RESID 12 (I): N 127.476 127.476 126.785 0.691 RESID 12 (I): HA 4.813 4.813 4.687 0.126 RESID 12 (I): CB 38.791 38.791 36.816 1.975 RESID 12 (I): H 7.949 7.949 8.034 -0.085 RESID 13 (G): N 110.661 110.661 110.521 0.140 RESID 13 (G): CA 43.750 43.750 43.416 0.334 RESID 13 (G): H 8.939 8.939 7.611 1.328 RESID 14 (G): N 107.213 107.213 111.667 -4.454 RESID 14 (G): CA 45.776 45.776 44.781 0.995 RESID 14 (G): H 8.126 8.126 8.668 -0.542 RESID 15 (L): N 115.288 115.288 119.583 -4.295 RESID 15 (L): HA 4.057 4.057 4.108 -0.051 RESID 15 (L): CA 54.639 54.639 55.155 -0.516 RESID 15 (L): CB 43.295 43.295 42.165 1.130 RESID 15 (L): H 7.621 7.621 7.730 -0.109 RESID 16 (N): N 120.674 120.674 118.372 2.302 RESID 16 (N): HA 4.573 4.573 4.662 -0.089 RESID 16 (N): CB 38.631 38.631 40.049 -1.418 RESID 16 (N): H 9.597 9.597 8.158 1.439 RESID 17 (T): N 122.538 122.538 112.881 9.657 RESID 17 (T): HA 3.900 3.900 4.269 -0.369 RESID 17 (T): CA 65.542 65.542 64.033 1.509 RESID 17 (T): CB 68.594 68.594 68.812 -0.218 RESID 17 (T): H 8.807 8.807 8.658 0.149 RESID 18 (E): N 118.149 118.149 118.542 -0.393 RESID 18 (E): HA 4.361 4.361 4.548 -0.187 RESID 18 (E): CA 56.413 56.413 55.768 0.645 RESID 18 (E): CB 29.914 29.914 29.311 0.603 RESID 18 (E): H 8.757 8.757 8.586 0.171 RESID 19 (T): N 119.146 119.146 117.689 1.457 RESID 19 (T): HA 4.088 4.088 4.271 -0.183 RESID 19 (T): CA 64.959 64.959 64.069 0.891 RESID 19 (T): CB 68.536 68.536 69.789 -1.253 RESID 19 (T): H 7.627 7.627 7.372 0.255 RESID 20 (N): N 126.361 126.361 122.323 4.038 RESID 20 (N): HA 4.916 4.916 4.930 -0.014 RESID 20 (N): CA 50.998 50.998 51.904 -0.906 RESID 20 (N): CB 40.354 40.354 41.418 -1.064 RESID 20 (N): H 8.076 8.076 8.346 -0.270 RESID 21 (E): N 118.317 118.317 121.411 -3.094 RESID 21 (E): HA 3.721 3.721 4.025 -0.304 RESID 21 (E): CA 61.820 61.820 60.168 1.652 RESID 21 (E): CB 28.871 28.871 29.535 -0.664 RESID 21 (E): H 10.233 10.233 8.732 1.501 RESID 22 (K): N 118.930 118.930 119.311 -0.381 RESID 22 (K): HA 4.164 4.164 4.107 0.057 RESID 22 (K): CA 58.795 58.795 58.683 0.112 RESID 22 (K): CB 31.727 31.727 31.937 -0.210 RESID 22 (K): H 7.920 7.920 8.395 -0.475 RESID 23 (A): N 123.201 123.201 120.819 2.382 RESID 23 (A): HA 4.323 4.323 4.276 0.047 RESID 23 (A): CA 55.021 55.021 54.468 0.553 RESID 23 (A): CB 19.024 19.024 18.472 0.552 RESID 23 (A): H 7.915 7.915 7.462 0.453 RESID 24 (L): N 116.213 116.213 118.569 -2.356 RESID 24 (L): HA 4.167 4.167 4.331 -0.164 RESID 24 (L): CA 58.095 58.095 57.147 0.948 RESID 24 (L): CB 42.458 42.458 42.412 0.046 RESID 24 (L): H 7.760 7.760 7.269 0.491 RESID 25 (E): N 119.637 119.637 118.734 0.903 RESID 25 (E): HA 3.763 3.763 4.080 -0.317 RESID 25 (E): CA 60.215 60.215 58.934 1.282 RESID 25 (E): CB 29.849 29.849 29.712 0.137 RESID 25 (E): H 8.545 8.545 8.736 -0.191 RESID 26 (A): N 121.001 121.001 120.579 0.422 RESID 26 (A): HA 4.198 4.198 4.246 -0.048 RESID 26 (A): CA 55.081 55.081 54.367 0.714 RESID 26 (A): CB 18.419 18.419 18.920 -0.501 RESID 26 (A): H 7.975 7.975 7.485 0.490 RESID 27 (V): N 115.732 115.732 116.229 -0.497 RESID 27 (V): HA 3.943 3.943 3.950 -0.007 RESID 27 (V): CA 65.247 65.247 64.378 0.869 RESID 27 (V): CB 32.754 32.754 32.817 -0.063 RESID 27 (V): H 7.817 7.817 7.478 0.339 RESID 28 (F): N 115.329 115.329 117.848 -2.519 RESID 28 (F): HA 4.642 4.642 4.969 -0.327 RESID 28 (F): CA 62.702 62.702 59.495 3.207 RESID 28 (F): CB 38.284 38.284 39.373 -1.089 RESID 28 (F): H 8.607 8.607 7.758 0.849 RESID 29 (G): N 108.306 108.306 107.188 1.118 RESID 29 (G): CA 46.405 46.405 45.623 0.782 RESID 29 (G): H 8.425 8.425 7.785 0.640 RESID 30 (K): N 117.374 117.374 118.901 -1.527 RESID 30 (K): HA 4.096 4.096 4.071 0.025 RESID 30 (K): CA 57.893 57.893 57.465 0.428 RESID 30 (K): CB 31.996 31.996 31.765 0.231 RESID 30 (K): H 6.970 6.970 7.664 -0.694 RESID 31 (Y): N 115.689 115.689 116.935 -1.246 RESID 31 (Y): HA 4.295 4.295 4.797 -0.502 RESID 31 (Y): CA 59.813 59.813 58.528 1.285 RESID 31 (Y): CB 38.793 38.793 40.923 -2.130 RESID 31 (Y): H 7.741 7.741 7.576 0.165 RESID 32 (G): N 104.475 104.475 104.395 0.080 RESID 32 (G): CA 44.596 44.596 45.502 -0.905 RESID 32 (G): H 7.401 7.401 7.548 -0.147 RESID 33 (R): N 116.936 116.936 120.664 -3.728 RESID 33 (R): HA 4.282 4.282 4.391 -0.109 RESID 33 (R): CA 57.903 57.903 56.079 1.824 RESID 33 (R): CB 30.754 30.754 30.633 0.121 RESID 33 (R): H 8.286 8.286 8.496 -0.210 RESID 34 (I): N 128.703 128.703 125.516 3.187 RESID 34 (I): HA 4.028 4.028 4.006 0.022 RESID 34 (I): CA 60.851 60.851 62.047 -1.196 RESID 34 (I): CB 39.937 39.937 38.868 1.069 RESID 34 (I): H 8.797 8.797 8.490 0.307 RESID 35 (V): N 122.207 122.207 123.287 -1.080 RESID 35 (V): HA 4.277 4.277 4.315 -0.038 RESID 35 (V): CA 62.388 62.388 62.790 -0.402 RESID 35 (V): CB 33.054 33.054 33.194 -0.140 RESID 35 (V): H 8.859 8.859 8.759 0.100 RESID 36 (E): N 118.922 118.922 119.004 -0.082 RESID 36 (E): HA 4.535 4.535 4.545 -0.010 RESID 36 (E): CA 56.844 56.844 56.118 0.726 RESID 36 (E): CB 34.132 34.132 33.016 1.116 RESID 36 (E): H 7.228 7.228 7.669 -0.441 RESID 37 (V): N 126.068 126.068 123.118 2.950 RESID 37 (V): HA 4.420 4.420 4.340 0.080 RESID 37 (V): CA 62.410 62.410 61.011 1.399 RESID 37 (V): CB 33.908 33.908 35.087 -1.179 RESID 37 (V): H 8.607 8.607 8.560 0.047 RESID 38 (L): N 129.638 129.638 125.215 4.423 RESID 38 (L): HA 4.792 4.792 4.796 -0.004 RESID 38 (L): CA 53.395 53.395 54.008 -0.613 RESID 38 (L): CB 44.538 44.538 45.935 -1.397 RESID 38 (L): H 9.052 9.052 8.945 0.107 RESID 39 (L): N 128.599 128.599 123.526 5.073 RESID 39 (L): HA 4.400 4.400 4.559 -0.159 RESID 39 (L): CA 53.997 53.997 54.489 -0.492 RESID 39 (L): CB 44.232 44.232 45.043 -0.811 RESID 39 (L): H 9.030 9.030 8.404 0.626 RESID 40 (M): N 125.937 125.937 125.263 0.674 RESID 40 (M): HA 4.595 4.595 4.753 -0.158 RESID 40 (M): CA 54.617 54.617 53.246 1.371 RESID 40 (M): CB 29.778 29.778 32.379 -2.601 RESID 40 (M): H 7.848 7.848 8.134 -0.286 RESID 41 (K): N 122.049 122.049 120.160 1.889 RESID 41 (K): HA 4.911 4.911 4.919 -0.008 RESID 41 (K): CA 54.708 54.708 54.643 0.065 RESID 41 (K): CB 36.342 36.342 35.569 0.773 RESID 41 (K): H 8.444 8.444 8.348 0.096 RESID 42 (D): N 123.896 123.896 121.537 2.359 RESID 42 (D): HA 4.685 4.685 4.570 0.115 RESID 42 (D): CB 43.050 43.050 43.130 -0.080 RESID 42 (D): H 8.864 8.864 8.801 0.063 RESID 43 (R): N 126.892 126.892 120.188 6.704 RESID 43 (R): HA 4.155 4.155 4.515 -0.360 RESID 43 (R): CA 58.790 58.790 56.904 1.886 RESID 43 (R): CB 30.330 30.330 31.094 -0.764 RESID 43 (R): H 8.983 8.983 8.552 0.431 RESID 44 (E): N 117.468 117.468 120.184 -2.716 RESID 44 (E): HA 4.371 4.371 4.485 -0.114 RESID 44 (E): CA 58.683 58.683 57.377 1.306 RESID 44 (E): CB 30.160 30.160 30.268 -0.108 RESID 44 (E): H 8.687 8.687 9.200 -0.513 RESID 45 (T): N 107.088 107.088 109.520 -2.432 RESID 45 (T): HA 4.447 4.447 4.470 -0.023 RESID 45 (T): CA 61.838 61.838 61.699 0.139 RESID 45 (T): CB 71.163 71.163 70.342 0.821 RESID 45 (T): H 8.172 8.172 7.832 0.340 RESID 46 (N): N 117.525 117.525 116.386 1.139 RESID 46 (N): HA 4.496 4.496 4.475 0.021 RESID 46 (N): CA 55.027 55.027 54.633 0.394 RESID 46 (N): CB 38.541 38.541 38.123 0.417 RESID 46 (N): H 8.389 8.389 8.564 -0.175 RESID 47 (K): N 117.695 117.695 118.959 -1.264 RESID 47 (K): HA 4.457 4.457 4.480 -0.023 RESID 47 (K): CA 55.547 55.547 54.765 0.782 RESID 47 (K): CB 34.068 34.068 33.592 0.476 RESID 47 (K): H 7.649 7.649 7.473 0.176 RESID 48 (S): N 116.260 116.260 119.717 -3.457 RESID 48 (S): HA 4.384 4.384 4.452 -0.068 RESID 48 (S): CA 58.462 58.462 59.662 -1.200 RESID 48 (S): CB 64.621 64.621 63.428 1.193 RESID 48 (S): H 8.787 8.787 8.864 -0.077 RESID 49 (R): N 124.026 124.026 124.839 -0.813 RESID 49 (R): HA 4.459 4.459 4.328 0.131 RESID 49 (R): CA 56.741 56.741 56.321 0.420 RESID 49 (R): CB 31.900 31.900 30.186 1.714 RESID 49 (R): H 9.079 9.079 8.811 0.268 RESID 50 (G): N 106.539 106.539 106.606 -0.067 RESID 50 (G): CA 45.848 45.848 45.311 0.537 RESID 50 (G): H 9.178 9.178 8.605 0.573 RESID 51 (F): N 112.056 112.056 115.689 -3.633 RESID 51 (F): HA 5.296 5.296 5.648 -0.352 RESID 51 (F): CA 55.113 55.113 54.030 1.083 RESID 51 (F): CB 41.402 41.402 41.744 -0.342 RESID 51 (F): H 7.004 7.004 7.292 -0.288 RESID 52 (A): N 120.974 120.974 120.338 0.636 RESID 52 (A): HA 4.839 4.839 4.832 0.007 RESID 52 (A): CA 49.666 49.666 51.095 -1.429 RESID 52 (A): CB 25.592 25.592 22.019 3.573 RESID 52 (A): H 8.832 8.832 7.598 1.234 RESID 53 (F): N 113.680 113.680 114.970 -1.290 RESID 53 (F): HA 5.673 5.673 5.687 -0.014 RESID 53 (F): CA 56.140 56.140 56.877 -0.737 RESID 53 (F): CB 42.661 42.661 44.239 -1.578 RESID 53 (F): H 8.710 8.710 7.972 0.738 RESID 54 (V): N 124.889 124.889 119.676 5.213 RESID 54 (V): HA 4.680 4.680 4.629 0.051 RESID 54 (V): CB 35.343 35.343 36.019 -0.676 RESID 54 (V): H 8.800 8.800 8.512 0.288 RESID 55 (T): N 123.052 123.052 125.338 -2.286 RESID 55 (T): HA 5.159 5.159 5.380 -0.221 RESID 55 (T): CA 61.912 61.912 61.505 0.407 RESID 55 (T): CB 69.698 69.698 69.785 -0.087 RESID 55 (T): H 8.943 8.943 8.982 -0.039 RESID 56 (F): N 128.514 128.514 125.924 2.590 RESID 56 (F): HA 4.815 4.815 4.710 0.105 RESID 56 (F): CA 58.294 58.294 57.324 0.970 RESID 56 (F): CB 40.666 40.666 40.427 0.239 RESID 56 (F): H 8.917 8.917 9.608 -0.691 RESID 57 (E): N 121.809 121.809 121.162 0.647 RESID 57 (E): HA 3.952 3.952 4.220 -0.268 RESID 57 (E): CA 59.502 59.502 57.754 1.748 RESID 57 (E): CB 30.551 30.551 30.359 0.192 RESID 57 (E): H 8.240 8.240 8.411 -0.171 RESID 58 (S): N 112.478 112.478 113.122 -0.644 RESID 58 (S): HA 5.333 5.333 5.027 0.306 RESID 58 (S): CA 53.261 53.261 54.430 -1.169 RESID 58 (S): CB 64.505 64.505 64.697 -0.192 RESID 58 (S): H 9.461 9.461 7.774 1.687 RESID 59 (P): HA 4.148 4.148 4.509 -0.361 RESID 59 (P): CA 65.069 65.069 64.030 1.039 RESID 59 (P): CB 32.402 32.402 31.931 0.471 RESID 60 (A): N 120.882 120.882 120.451 0.431 RESID 60 (A): HA 4.098 4.098 4.443 -0.345 RESID 60 (A): CA 55.355 55.355 52.915 2.440 RESID 60 (A): CB 18.413 18.413 19.770 -1.357 RESID 60 (A): H 7.957 7.957 7.617 0.340 RESID 61 (D): N 120.196 120.196 120.554 -0.358 RESID 61 (D): HA 4.304 4.304 4.494 -0.190 RESID 61 (D): CA 56.972 56.972 57.115 -0.143 RESID 61 (D): CB 40.288 40.288 40.543 -0.255 RESID 61 (D): H 7.157 7.157 7.735 -0.578 RESID 62 (A): N 119.636 119.636 121.176 -1.540 RESID 62 (A): HA 3.267 3.267 2.701 0.566 RESID 62 (A): CA 54.367 54.367 54.374 -0.007 RESID 62 (A): CB 19.004 19.004 18.154 0.850 RESID 62 (A): H 6.901 6.901 7.356 -0.455 RESID 63 (K): N 117.322 117.322 118.687 -1.365 RESID 63 (K): HA 3.975 3.975 3.875 0.100 RESID 63 (K): CA 59.638 59.638 59.478 0.160 RESID 63 (K): CB 32.046 32.046 32.166 -0.120 RESID 63 (K): H 7.605 7.605 7.719 -0.114 RESID 64 (D): N 120.944 120.944 118.134 2.810 RESID 64 (D): HA 4.364 4.364 4.378 -0.014 RESID 64 (D): CA 57.495 57.495 56.537 0.958 RESID 64 (D): CB 40.504 40.504 40.921 -0.417 RESID 64 (D): H 7.488 7.488 7.846 -0.358 RESID 65 (A): N 122.197 122.197 120.467 1.730 RESID 65 (A): HA 2.353 2.353 2.776 -0.423 RESID 65 (A): CA 54.483 54.483 54.173 0.310 RESID 65 (A): CB 19.852 19.852 19.031 0.821 RESID 65 (A): H 7.806 7.806 7.132 0.674 RESID 66 (A): N 118.722 118.722 118.801 -0.079 RESID 66 (A): HA 3.859 3.859 4.095 -0.236 RESID 66 (A): CA 55.381 55.381 53.650 1.731 RESID 66 (A): CB 17.814 17.814 18.507 -0.693 RESID 66 (A): H 8.247 8.247 7.796 0.451 RESID 67 (R): N 116.529 116.529 115.356 1.173 RESID 67 (R): HA 4.106 4.106 4.334 -0.228 RESID 67 (R): CA 58.934 58.934 56.802 2.132 RESID 67 (R): CB 30.152 30.152 30.634 -0.481 RESID 67 (R): H 7.803 7.803 7.404 0.399 RESID 68 (D): N 116.394 116.394 118.126 -1.732 RESID 68 (D): HA 4.732 4.732 4.709 0.023 RESID 68 (D): CB 42.683 42.683 42.934 -0.251 RESID 68 (D): H 7.800 7.800 7.872 -0.072 RESID 69 (M): N 111.832 111.832 117.547 -5.715 RESID 69 (M): HA 4.902 4.902 4.435 0.467 RESID 69 (M): CA 53.703 53.703 54.650 -0.947 RESID 69 (M): CB 32.130 32.130 32.506 -0.376 RESID 69 (M): H 8.203 8.203 8.046 0.157 RESID 70 (N): N 116.507 116.507 117.926 -1.419 RESID 70 (N): HA 4.459 4.459 4.576 -0.117 RESID 70 (N): CA 56.973 56.973 54.709 2.264 RESID 70 (N): CB 38.772 38.772 38.487 0.285 RESID 70 (N): H 7.724 7.724 7.680 0.044 RESID 71 (G): N 117.038 117.038 113.580 3.458 RESID 71 (G): CA 45.945 45.945 45.548 0.397 RESID 71 (G): H 9.065 9.065 8.154 0.911 RESID 72 (K): N 120.950 120.950 120.590 0.360 RESID 72 (K): HA 4.435 4.435 4.568 -0.133 RESID 72 (K): CA 55.424 55.424 54.859 0.565 RESID 72 (K): CB 33.056 33.056 33.605 -0.549 RESID 72 (K): H 7.949 7.949 7.597 0.352 RESID 73 (S): N 112.847 112.847 113.336 -0.489 RESID 73 (S): HA 5.076 5.076 5.146 -0.070 RESID 73 (S): CA 57.821 57.821 56.672 1.149 RESID 73 (S): CB 64.481 64.481 64.916 -0.435 RESID 73 (S): H 8.078 8.078 8.384 -0.306 RESID 74 (L): N 127.515 127.515 124.228 3.287 RESID 74 (L): HA 4.591 4.591 4.722 -0.131 RESID 74 (L): CA 54.810 54.810 53.687 1.123 RESID 74 (L): CB 44.722 44.722 45.200 -0.478 RESID 74 (L): H 9.069 9.069 8.798 0.271 RESID 75 (D): N 128.803 128.803 124.357 4.446 RESID 75 (D): HA 4.341 4.341 4.247 0.094 RESID 75 (D): CA 55.686 55.686 56.182 -0.496 RESID 75 (D): CB 39.429 39.429 40.894 -1.465 RESID 75 (D): H 9.565 9.565 9.183 0.382 RESID 76 (G): N 101.959 101.959 104.597 -2.638 RESID 76 (G): CA 45.659 45.659 44.917 0.742 RESID 76 (G): H 8.447 8.447 8.098 0.349 RESID 77 (K): N 120.026 120.026 122.223 -2.197 RESID 77 (K): HA 4.712 4.712 4.746 -0.034 RESID 77 (K): CB 34.902 34.902 34.558 0.344 RESID 77 (K): H 7.417 7.417 8.134 -0.717 RESID 78 (A): N 125.190 125.190 127.261 -2.071 RESID 78 (A): HA 4.537 4.537 4.827 -0.290 RESID 78 (A): CA 51.602 51.602 52.115 -0.513 RESID 78 (A): CB 18.228 18.228 19.422 -1.194 RESID 78 (A): H 8.304 8.304 8.692 -0.388 RESID 79 (I): N 119.566 119.566 115.906 3.660 RESID 79 (I): HA 4.843 4.843 5.229 -0.386 RESID 79 (I): CA 60.777 60.777 58.783 1.994 RESID 79 (I): CB 40.554 40.554 42.093 -1.539 RESID 79 (I): H 8.293 8.293 8.771 -0.478 RESID 80 (K): N 123.948 123.948 120.211 3.737 RESID 80 (K): HA 5.003 5.003 5.064 -0.061 RESID 80 (K): CA 54.328 54.328 54.285 0.043 RESID 80 (K): CB 34.970 34.970 36.569 -1.599 RESID 80 (K): H 8.552 8.552 8.681 -0.129 RESID 81 (V): N 123.950 123.950 124.572 -0.622 RESID 81 (V): HA 5.300 5.300 5.199 0.101 RESID 81 (V): CA 61.023 61.023 60.771 0.252 RESID 81 (V): CB 34.701 34.701 34.762 -0.061 RESID 81 (V): H 8.753 8.753 8.738 0.015 RESID 82 (E): N 123.264 123.264 124.202 -0.938 RESID 82 (E): HA 4.753 4.753 4.664 0.089 RESID 82 (E): CB 34.973 34.973 33.614 1.359 RESID 82 (E): H 9.060 9.060 8.438 0.622 RESID 83 (Q): N 121.972 121.972 122.417 -0.445 RESID 83 (Q): HA 4.338 4.338 4.498 -0.160 RESID 83 (Q): CA 57.364 57.364 56.529 0.835 RESID 83 (Q): CB 28.986 28.986 28.988 -0.002 RESID 83 (Q): H 8.790 8.790 8.464 0.326 RESID 84 (A): N 129.351 129.351 130.261 -0.910 RESID 84 (A): HA 5.276 5.276 4.596 0.680 RESID 84 (A): CA 52.862 52.862 52.285 0.577 RESID 84 (A): CB 19.761 19.761 20.125 -0.364 RESID 84 (A): H 9.051 9.051 8.736 0.315 RESID 85 (T): HA 4.767 4.767 4.441 0.326 RESID 85 (T): CB 70.557 70.557 71.293 -0.736 RESID 86 (K): N 120.733 120.733 120.811 -0.078 RESID 86 (K): HA 4.460 4.460 4.364 0.096 RESID 86 (K): CB 32.313 32.313 31.356 0.957 RESID 86 (K): H 8.517 8.517 8.537 -0.019 RESID 87 (P): HA 4.433 4.433 4.380 0.053 RESID 87 (P): CA 63.096 63.096 62.551 0.545 RESID 87 (P): CB 32.118 32.118 31.852 0.266 RESID 88 (S): N 117.293 117.293 115.409 1.884 RESID 88 (S): HA 4.262 4.262 4.332 -0.070 RESID 88 (S): CA 59.204 59.204 59.478 -0.275 RESID 88 (S): CB 63.891 63.891 63.181 0.710 RESID 88 (S): H 8.508 8.508 8.410 0.098 RESID 89 (F): N 120.710 120.710 117.579 3.131 RESID 89 (F): HA 4.643 4.643 4.647 -0.004 RESID 89 (F): CA 57.469 57.469 56.372 1.097 RESID 89 (F): CB 39.240 39.240 38.536 0.704 RESID 89 (F): H 7.930 7.930 7.258 0.672 RESID 90 (E): N 121.794 121.794 120.997 0.797 RESID 90 (E): HA 4.287 4.287 4.611 -0.324 RESID 90 (E): CA 56.701 56.701 55.675 1.026 RESID 90 (E): CB 30.383 30.383 32.207 -1.824 RESID 90 (E): H 8.099 8.099 7.425 0.674 RESID 91 (S): N 116.607 116.607 117.261 -0.654 RESID 91 (S): HA 4.419 4.419 4.728 -0.309 RESID 91 (S): CA 59.090 59.090 57.931 1.159 RESID 91 (S): CB 64.011 64.011 64.278 -0.267 RESID 91 (S): H 8.194 8.194 8.579 -0.385 RESID 92 (G): N 110.531 110.531 110.032 0.499 RESID 92 (G): CA 45.493 45.493 44.963 0.530 RESID 92 (G): H 8.395 8.395 7.981 0.414 RESID 93 (R): N 120.515 120.515 119.939 0.576 RESID 93 (R): HA 4.398 4.398 4.075 0.323 RESID 93 (R): CA 56.203 56.203 57.307 -1.104 RESID 93 (R): CB 31.056 31.056 30.500 0.556 RESID 93 (R): H 8.046 8.046 8.507 -0.461 RESID 94 (R): N 123.050 123.050 119.599 3.451 RESID 94 (R): HA 4.408 4.408 4.516 -0.108 RESID 94 (R): CB 31.051 31.051 31.598 -0.547 RESID 94 (R): H 8.403 8.403 8.666 -0.263 N HA C CA CB H RESID 3 (E): 1.854 0.068 ----- -0.378 1.264 0.746 RESID 4 (A): -1.873 -0.210 ----- 2.743 -1.833 0.355 RESID 5 (D): -7.773 0.085 ----- ----- 3.046 -0.171 RESID 7 (P): ----- 0.424 ----- 0.570 0.070 ----- RESID 8 (G): 1.031 ----- ----- 0.320 ----- 0.369 RESID 9 (K): -1.548 -0.419 ----- 0.943 0.328 0.571 RESID 10 (L): 1.100 -0.338 ----- 0.352 -1.171 0.467 RESID 11 (F): 0.078 -0.406 ----- 1.421 -1.167 0.078 RESID 12 (I): 0.691 0.126 ----- ----- 1.975 -0.085 RESID 13 (G): 0.140 ----- ----- 0.334 ----- 1.328 RESID 14 (G): -4.454 ----- ----- 0.995 ----- -0.542 RESID 15 (L): -4.295 -0.051 ----- -0.516 1.130 -0.109 RESID 16 (N): 2.302 -0.089 ----- ----- -1.418 1.439 RESID 17 (T): 9.657 -0.369 ----- 1.509 -0.218 0.149 RESID 18 (E): -0.393 -0.187 ----- 0.645 0.603 0.171 RESID 19 (T): 1.457 -0.183 ----- 0.891 -1.253 0.255 RESID 20 (N): 4.038 -0.014 ----- -0.906 -1.064 -0.270 RESID 21 (E): -3.094 -0.304 ----- 1.652 -0.664 1.501 RESID 22 (K): -0.381 0.057 ----- 0.112 -0.210 -0.475 RESID 23 (A): 2.382 0.047 ----- 0.553 0.552 0.453 RESID 24 (L): -2.356 -0.164 ----- 0.948 0.046 0.491 RESID 25 (E): 0.903 -0.317 ----- 1.282 0.137 -0.191 RESID 26 (A): 0.422 -0.048 ----- 0.714 -0.501 0.490 RESID 27 (V): -0.497 -0.007 ----- 0.869 -0.063 0.339 RESID 28 (F): -2.519 -0.327 ----- 3.207 -1.089 0.849 RESID 29 (G): 1.118 ----- ----- 0.782 ----- 0.640 RESID 30 (K): -1.527 0.025 ----- 0.428 0.231 -0.694 RESID 31 (Y): -1.246 -0.502 ----- 1.285 -2.130 0.165 RESID 32 (G): 0.080 ----- ----- -0.905 ----- -0.147 RESID 33 (R): -3.728 -0.109 ----- 1.824 0.121 -0.210 RESID 34 (I): 3.187 0.022 ----- -1.196 1.069 0.307 RESID 35 (V): -1.080 -0.038 ----- -0.402 -0.140 0.100 RESID 36 (E): -0.082 -0.010 ----- 0.726 1.116 -0.441 RESID 37 (V): 2.950 0.080 ----- 1.399 -1.179 0.047 RESID 38 (L): 4.423 -0.004 ----- -0.613 -1.397 0.107 RESID 39 (L): 5.073 -0.159 ----- -0.492 -0.811 0.626 RESID 40 (M): 0.674 -0.158 ----- 1.371 -2.601 -0.286 RESID 41 (K): 1.889 -0.008 ----- 0.065 0.773 0.096 RESID 42 (D): 2.359 0.115 ----- ----- -0.080 0.063 RESID 43 (R): 6.704 -0.360 ----- 1.886 -0.764 0.431 RESID 44 (E): -2.716 -0.114 ----- 1.306 -0.108 -0.513 RESID 45 (T): -2.432 -0.023 ----- 0.139 0.821 0.340 RESID 46 (N): 1.139 0.021 ----- 0.394 0.417 -0.175 RESID 47 (K): -1.264 -0.023 ----- 0.782 0.476 0.176 RESID 48 (S): -3.457 -0.068 ----- -1.200 1.193 -0.077 RESID 49 (R): -0.813 0.131 ----- 0.420 1.714 0.268 RESID 50 (G): -0.067 ----- ----- 0.537 ----- 0.573 RESID 51 (F): -3.633 -0.352 ----- 1.083 -0.342 -0.288 RESID 52 (A): 0.636 0.007 ----- -1.429 3.573 1.234 RESID 53 (F): -1.290 -0.014 ----- -0.737 -1.578 0.738 RESID 54 (V): 5.213 0.051 ----- ----- -0.676 0.288 RESID 55 (T): -2.286 -0.221 ----- 0.407 -0.087 -0.039 RESID 56 (F): 2.590 0.105 ----- 0.970 0.239 -0.691 RESID 57 (E): 0.647 -0.268 ----- 1.748 0.192 -0.171 RESID 58 (S): -0.644 0.306 ----- -1.169 -0.192 1.687 RESID 59 (P): ----- -0.361 ----- 1.039 0.471 ----- RESID 60 (A): 0.431 -0.345 ----- 2.440 -1.357 0.340 RESID 61 (D): -0.358 -0.190 ----- -0.143 -0.255 -0.578 RESID 62 (A): -1.540 0.566 ----- -0.007 0.850 -0.455 RESID 63 (K): -1.365 0.100 ----- 0.160 -0.120 -0.114 RESID 64 (D): 2.810 -0.014 ----- 0.958 -0.417 -0.358 RESID 65 (A): 1.730 -0.423 ----- 0.310 0.821 0.674 RESID 66 (A): -0.079 -0.236 ----- 1.731 -0.693 0.451 RESID 67 (R): 1.173 -0.228 ----- 2.132 -0.481 0.399 RESID 68 (D): -1.732 0.023 ----- ----- -0.251 -0.072 RESID 69 (M): -5.715 0.467 ----- -0.947 -0.376 0.157 RESID 70 (N): -1.419 -0.117 ----- 2.264 0.285 0.044 RESID 71 (G): 3.458 ----- ----- 0.397 ----- 0.911 RESID 72 (K): 0.360 -0.133 ----- 0.565 -0.549 0.352 RESID 73 (S): -0.489 -0.070 ----- 1.149 -0.435 -0.306 RESID 74 (L): 3.287 -0.131 ----- 1.123 -0.478 0.271 RESID 75 (D): 4.446 0.094 ----- -0.496 -1.465 0.382 RESID 76 (G): -2.638 ----- ----- 0.742 ----- 0.349 RESID 77 (K): -2.197 -0.034 ----- ----- 0.344 -0.717 RESID 78 (A): -2.071 -0.290 ----- -0.513 -1.194 -0.388 RESID 79 (I): 3.660 -0.386 ----- 1.994 -1.539 -0.478 RESID 80 (K): 3.737 -0.061 ----- 0.043 -1.599 -0.129 RESID 81 (V): -0.622 0.101 ----- 0.252 -0.061 0.015 RESID 82 (E): -0.938 0.089 ----- ----- 1.359 0.622 RESID 83 (Q): -0.445 -0.160 ----- 0.835 -0.002 0.326 RESID 84 (A): -0.910 0.680 ----- 0.577 -0.364 0.315 RESID 85 (T): ----- 0.326 ----- ----- -0.736 ----- RESID 86 (K): -0.078 0.096 ----- ----- 0.957 -0.019 RESID 87 (P): ----- 0.053 ----- 0.545 0.266 ----- RESID 88 (S): 1.884 -0.070 ----- -0.275 0.710 0.098 RESID 89 (F): 3.131 -0.004 ----- 1.097 0.704 0.672 RESID 90 (E): 0.797 -0.324 ----- 1.026 -1.824 0.674 RESID 91 (S): -0.654 -0.309 ----- 1.159 -0.267 -0.385 RESID 92 (G): 0.499 ----- ----- 0.530 ----- 0.414 RESID 93 (R): 0.576 0.323 ----- -1.104 0.556 -0.461 RESID 94 (R): 3.451 -0.108 ----- ----- -0.547 -0.263 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 88 Average Difference: -0.208 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 100 Average Difference: 0.017 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 81 Average Difference: -0.579 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 83 Average Difference: 0.106 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 88 Average Difference: -0.170 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 124.889 -4.178 RESID 2 (V): HA 4.240 4.240 4.353 -0.113 RESID 2 (V): CA 61.832 61.832 62.205 -0.373 RESID 2 (V): CB 33.321 33.321 33.175 0.146 RESID 2 (V): H 8.063 8.063 8.224 -0.161 RESID 3 (E): N 124.381 124.381 127.204 -2.823 RESID 3 (E): HA 4.432 4.432 4.498 -0.066 RESID 3 (E): CA 55.660 55.660 55.354 0.306 RESID 3 (E): CB 31.558 31.558 31.519 0.039 RESID 3 (E): H 8.589 8.589 8.299 0.290 RESID 4 (A): N 124.910 124.910 127.718 -2.808 RESID 4 (A): HA 4.284 4.284 4.709 -0.425 RESID 4 (A): CA 53.537 53.537 51.019 2.518 RESID 4 (A): CB 19.535 19.535 20.272 -0.737 RESID 4 (A): H 8.442 8.442 8.534 -0.092 RESID 5 (D): N 119.622 119.622 124.031 -4.409 RESID 5 (D): HA 4.643 4.643 4.469 0.174 RESID 5 (D): CB 42.674 42.674 41.497 1.177 RESID 5 (D): H 8.363 8.363 8.796 -0.433 RESID 7 (P): HA 4.651 4.651 4.432 0.219 RESID 7 (P): CA 64.065 64.065 63.683 0.382 RESID 7 (P): CB 31.924 31.924 32.153 -0.229 RESID 8 (G): N 110.020 110.020 109.778 0.242 RESID 8 (G): CA 45.373 45.373 45.084 0.289 RESID 8 (G): H 8.879 8.879 8.660 0.219 RESID 9 (K): N 121.894 121.894 124.092 -2.198 RESID 9 (K): HA 5.137 5.137 5.248 -0.111 RESID 9 (K): CA 56.028 56.028 55.965 0.063 RESID 9 (K): CB 35.188 35.188 33.960 1.228 RESID 9 (K): H 8.011 8.011 7.399 0.613 RESID 10 (L): N 127.289 127.289 126.220 1.069 RESID 10 (L): HA 4.980 4.980 5.269 -0.289 RESID 10 (L): CA 53.494 53.494 53.102 0.391 RESID 10 (L): CB 44.494 44.494 45.875 -1.381 RESID 10 (L): H 9.536 9.536 9.060 0.476 RESID 11 (F): N 123.068 123.068 123.173 -0.105 RESID 11 (F): HA 4.418 4.418 4.773 -0.355 RESID 11 (F): CA 57.168 57.168 55.820 1.348 RESID 11 (F): CB 41.206 41.206 42.488 -1.282 RESID 11 (F): H 9.386 9.386 9.326 0.060 RESID 12 (I): N 127.476 127.476 126.730 0.746 RESID 12 (I): HA 4.813 4.813 4.684 0.129 RESID 12 (I): CB 38.791 38.791 36.829 1.962 RESID 12 (I): H 7.949 7.949 8.107 -0.158 RESID 13 (G): N 110.661 110.661 110.440 0.221 RESID 13 (G): CA 43.750 43.750 43.419 0.331 RESID 13 (G): H 8.939 8.939 7.577 1.362 RESID 14 (G): N 107.213 107.213 111.257 -4.044 RESID 14 (G): CA 45.776 45.776 44.787 0.989 RESID 14 (G): H 8.126 8.126 8.666 -0.540 RESID 15 (L): N 115.288 115.288 119.790 -4.502 RESID 15 (L): HA 4.057 4.057 4.093 -0.036 RESID 15 (L): CA 54.639 54.639 55.099 -0.460 RESID 15 (L): CB 43.295 43.295 42.213 1.082 RESID 15 (L): H 7.621 7.621 7.767 -0.146 RESID 16 (N): N 120.674 120.674 117.747 2.927 RESID 16 (N): HA 4.573 4.573 4.674 -0.101 RESID 16 (N): CB 38.631 38.631 39.629 -0.998 RESID 16 (N): H 9.597 9.597 8.444 1.153 RESID 17 (T): N 122.538 122.538 110.778 11.760 RESID 17 (T): HA 3.900 3.900 4.260 -0.360 RESID 17 (T): CA 65.542 65.542 64.310 1.232 RESID 17 (T): CB 68.594 68.594 69.090 -0.496 RESID 17 (T): H 8.807 8.807 8.631 0.176 RESID 18 (E): N 118.149 118.149 118.764 -0.615 RESID 18 (E): HA 4.361 4.361 4.539 -0.178 RESID 18 (E): CA 56.413 56.413 55.904 0.509 RESID 18 (E): CB 29.914 29.914 29.120 0.794 RESID 18 (E): H 8.757 8.757 8.566 0.191 RESID 19 (T): N 119.146 119.146 117.882 1.264 RESID 19 (T): HA 4.088 4.088 4.284 -0.196 RESID 19 (T): CA 64.959 64.959 64.143 0.816 RESID 19 (T): CB 68.536 68.536 69.844 -1.308 RESID 19 (T): H 7.627 7.627 7.335 0.292 RESID 20 (N): N 126.361 126.361 122.157 4.204 RESID 20 (N): HA 4.916 4.916 4.946 -0.030 RESID 20 (N): CA 50.998 50.998 51.801 -0.803 RESID 20 (N): CB 40.354 40.354 41.369 -1.015 RESID 20 (N): H 8.076 8.076 8.336 -0.260 RESID 21 (E): N 118.317 118.317 121.370 -3.053 RESID 21 (E): HA 3.721 3.721 4.017 -0.296 RESID 21 (E): CA 61.820 61.820 60.202 1.618 RESID 21 (E): CB 28.871 28.871 29.541 -0.670 RESID 21 (E): H 10.233 10.233 8.728 1.505 RESID 22 (K): N 118.930 118.930 119.310 -0.380 RESID 22 (K): HA 4.164 4.164 4.110 0.054 RESID 22 (K): CA 58.795 58.795 58.657 0.138 RESID 22 (K): CB 31.727 31.727 31.941 -0.214 RESID 22 (K): H 7.920 7.920 8.383 -0.463 RESID 23 (A): N 123.201 123.201 121.129 2.072 RESID 23 (A): HA 4.323 4.323 4.259 0.064 RESID 23 (A): CA 55.021 55.021 54.544 0.477 RESID 23 (A): CB 19.024 19.024 18.488 0.536 RESID 23 (A): H 7.915 7.915 7.501 0.414 RESID 24 (L): N 116.213 116.213 118.471 -2.258 RESID 24 (L): HA 4.167 4.167 4.337 -0.170 RESID 24 (L): CA 58.095 58.095 57.139 0.956 RESID 24 (L): CB 42.458 42.458 42.405 0.053 RESID 24 (L): H 7.760 7.760 7.269 0.491 RESID 25 (E): N 119.637 119.637 118.769 0.868 RESID 25 (E): HA 3.763 3.763 4.076 -0.313 RESID 25 (E): CA 60.215 60.215 58.955 1.260 RESID 25 (E): CB 29.849 29.849 29.706 0.143 RESID 25 (E): H 8.545 8.545 8.766 -0.221 RESID 26 (A): N 121.001 121.001 120.590 0.411 RESID 26 (A): HA 4.198 4.198 4.256 -0.058 RESID 26 (A): CA 55.081 55.081 54.400 0.681 RESID 26 (A): CB 18.419 18.419 18.872 -0.453 RESID 26 (A): H 7.975 7.975 7.524 0.451 RESID 27 (V): N 115.732 115.732 116.094 -0.362 RESID 27 (V): HA 3.943 3.943 3.942 0.001 RESID 27 (V): CA 65.247 65.247 63.889 1.358 RESID 27 (V): CB 32.754 32.754 32.580 0.174 RESID 27 (V): H 7.817 7.817 7.495 0.322 RESID 28 (F): N 115.329 115.329 118.061 -2.732 RESID 28 (F): HA 4.642 4.642 4.988 -0.346 RESID 28 (F): CA 62.702 62.702 59.489 3.213 RESID 28 (F): CB 38.284 38.284 39.236 -0.952 RESID 28 (F): H 8.607 8.607 7.783 0.824 RESID 29 (G): N 108.306 108.306 107.151 1.155 RESID 29 (G): CA 46.405 46.405 45.629 0.776 RESID 29 (G): H 8.425 8.425 7.795 0.630 RESID 30 (K): N 117.374 117.374 118.903 -1.529 RESID 30 (K): HA 4.096 4.096 4.081 0.015 RESID 30 (K): CA 57.893 57.893 57.434 0.459 RESID 30 (K): CB 31.996 31.996 31.813 0.183 RESID 30 (K): H 6.970 6.970 7.606 -0.636 RESID 31 (Y): N 115.689 115.689 117.064 -1.375 RESID 31 (Y): HA 4.295 4.295 4.780 -0.485 RESID 31 (Y): CA 59.813 59.813 58.667 1.146 RESID 31 (Y): CB 38.793 38.793 40.898 -2.105 RESID 31 (Y): H 7.741 7.741 7.594 0.147 RESID 32 (G): N 104.475 104.475 104.551 -0.076 RESID 32 (G): CA 44.596 44.596 45.445 -0.849 RESID 32 (G): H 7.401 7.401 7.507 -0.106 RESID 33 (R): N 116.936 116.936 121.004 -4.068 RESID 33 (R): HA 4.282 4.282 4.412 -0.130 RESID 33 (R): CA 57.903 57.903 55.960 1.943 RESID 33 (R): CB 30.754 30.754 31.126 -0.372 RESID 33 (R): H 8.286 8.286 8.519 -0.233 RESID 34 (I): N 128.703 128.703 126.437 2.266 RESID 34 (I): HA 4.028 4.028 3.966 0.062 RESID 34 (I): CA 60.851 60.851 62.555 -1.704 RESID 34 (I): CB 39.937 39.937 38.605 1.332 RESID 34 (I): H 8.797 8.797 8.465 0.332 RESID 35 (V): N 122.207 122.207 123.209 -1.002 RESID 35 (V): HA 4.277 4.277 4.293 -0.016 RESID 35 (V): CA 62.388 62.388 62.613 -0.225 RESID 35 (V): CB 33.054 33.054 32.983 0.071 RESID 35 (V): H 8.859 8.859 8.961 -0.102 RESID 36 (E): N 118.922 118.922 118.907 0.015 RESID 36 (E): HA 4.535 4.535 4.548 -0.013 RESID 36 (E): CA 56.844 56.844 56.063 0.781 RESID 36 (E): CB 34.132 34.132 33.020 1.112 RESID 36 (E): H 7.228 7.228 7.679 -0.451 RESID 37 (V): N 126.068 126.068 123.068 3.000 RESID 37 (V): HA 4.420 4.420 4.370 0.050 RESID 37 (V): CA 62.410 62.410 61.003 1.407 RESID 37 (V): CB 33.908 33.908 35.124 -1.216 RESID 37 (V): H 8.607 8.607 8.564 0.043 RESID 38 (L): N 129.638 129.638 125.362 4.276 RESID 38 (L): HA 4.792 4.792 4.796 -0.004 RESID 38 (L): CA 53.395 53.395 54.011 -0.616 RESID 38 (L): CB 44.538 44.538 45.797 -1.259 RESID 38 (L): H 9.052 9.052 8.973 0.079 RESID 39 (L): N 128.599 128.599 123.534 5.065 RESID 39 (L): HA 4.400 4.400 4.544 -0.144 RESID 39 (L): CA 53.997 53.997 54.514 -0.517 RESID 39 (L): CB 44.232 44.232 45.095 -0.863 RESID 39 (L): H 9.030 9.030 8.386 0.644 RESID 40 (M): N 125.937 125.937 125.112 0.825 RESID 40 (M): HA 4.595 4.595 4.750 -0.155 RESID 40 (M): CA 54.617 54.617 53.176 1.441 RESID 40 (M): CB 29.778 29.778 32.468 -2.690 RESID 40 (M): H 7.848 7.848 8.151 -0.303 RESID 41 (K): N 122.049 122.049 119.632 2.417 RESID 41 (K): HA 4.911 4.911 4.929 -0.018 RESID 41 (K): CA 54.708 54.708 54.604 0.104 RESID 41 (K): CB 36.342 36.342 35.850 0.492 RESID 41 (K): H 8.444 8.444 8.190 0.254 RESID 42 (D): N 123.896 123.896 121.199 2.697 RESID 42 (D): HA 4.685 4.685 4.534 0.151 RESID 42 (D): CB 43.050 43.050 42.613 0.437 RESID 42 (D): H 8.864 8.864 8.840 0.024 RESID 43 (R): N 126.892 126.892 121.180 5.712 RESID 43 (R): HA 4.155 4.155 4.461 -0.306 RESID 43 (R): CA 58.790 58.790 57.260 1.530 RESID 43 (R): CB 30.330 30.330 30.728 -0.398 RESID 43 (R): H 8.983 8.983 8.622 0.361 RESID 44 (E): N 117.468 117.468 119.439 -1.971 RESID 44 (E): HA 4.371 4.371 4.457 -0.086 RESID 44 (E): CA 58.683 58.683 57.210 1.473 RESID 44 (E): CB 30.160 30.160 30.974 -0.814 RESID 44 (E): H 8.687 8.687 9.125 -0.438 RESID 45 (T): N 107.088 107.088 110.054 -2.966 RESID 45 (T): HA 4.447 4.447 4.465 -0.018 RESID 45 (T): CA 61.838 61.838 61.120 0.718 RESID 45 (T): CB 71.163 71.163 69.883 1.280 RESID 45 (T): H 8.172 8.172 7.727 0.445 RESID 46 (N): N 117.525 117.525 117.404 0.121 RESID 46 (N): HA 4.496 4.496 4.540 -0.044 RESID 46 (N): CA 55.027 55.027 54.758 0.269 RESID 46 (N): CB 38.541 38.541 37.704 0.837 RESID 46 (N): H 8.389 8.389 8.558 -0.169 RESID 47 (K): N 117.695 117.695 118.969 -1.274 RESID 47 (K): HA 4.457 4.457 4.445 0.012 RESID 47 (K): CA 55.547 55.547 54.870 0.677 RESID 47 (K): CB 34.068 34.068 33.295 0.773 RESID 47 (K): H 7.649 7.649 7.503 0.146 RESID 48 (S): N 116.260 116.260 118.891 -2.631 RESID 48 (S): HA 4.384 4.384 4.480 -0.096 RESID 48 (S): CA 58.462 58.462 59.575 -1.113 RESID 48 (S): CB 64.621 64.621 63.477 1.144 RESID 48 (S): H 8.787 8.787 8.287 0.500 RESID 49 (R): N 124.026 124.026 125.083 -1.057 RESID 49 (R): HA 4.459 4.459 4.290 0.169 RESID 49 (R): CA 56.741 56.741 56.557 0.184 RESID 49 (R): CB 31.900 31.900 30.061 1.839 RESID 49 (R): H 9.079 9.079 8.869 0.210 RESID 50 (G): N 106.539 106.539 106.661 -0.122 RESID 50 (G): CA 45.848 45.848 45.278 0.570 RESID 50 (G): H 9.178 9.178 8.606 0.572 RESID 51 (F): N 112.056 112.056 115.300 -3.244 RESID 51 (F): HA 5.296 5.296 5.645 -0.349 RESID 51 (F): CA 55.113 55.113 54.184 0.930 RESID 51 (F): CB 41.402 41.402 41.704 -0.302 RESID 51 (F): H 7.004 7.004 7.273 -0.269 RESID 52 (A): N 120.974 120.974 120.347 0.627 RESID 52 (A): HA 4.839 4.839 4.892 -0.053 RESID 52 (A): CA 49.666 49.666 51.060 -1.394 RESID 52 (A): CB 25.592 25.592 22.097 3.495 RESID 52 (A): H 8.832 8.832 7.807 1.025 RESID 53 (F): N 113.680 113.680 114.933 -1.253 RESID 53 (F): HA 5.673 5.673 5.629 0.044 RESID 53 (F): CA 56.140 56.140 56.920 -0.780 RESID 53 (F): CB 42.661 42.661 44.246 -1.585 RESID 53 (F): H 8.710 8.710 7.996 0.714 RESID 54 (V): N 124.889 124.889 119.863 5.026 RESID 54 (V): HA 4.680 4.680 4.646 0.034 RESID 54 (V): CB 35.343 35.343 36.251 -0.908 RESID 54 (V): H 8.800 8.800 8.607 0.193 RESID 55 (T): N 123.052 123.052 125.750 -2.698 RESID 55 (T): HA 5.159 5.159 5.244 -0.085 RESID 55 (T): CA 61.912 61.912 61.579 0.333 RESID 55 (T): CB 69.698 69.698 69.574 0.124 RESID 55 (T): H 8.943 8.943 9.030 -0.087 RESID 56 (F): N 128.514 128.514 126.063 2.451 RESID 56 (F): HA 4.815 4.815 4.939 -0.124 RESID 56 (F): CA 58.294 58.294 57.040 1.254 RESID 56 (F): CB 40.666 40.666 40.508 0.158 RESID 56 (F): H 8.917 8.917 9.278 -0.361 RESID 57 (E): N 121.809 121.809 121.655 0.154 RESID 57 (E): HA 3.952 3.952 4.217 -0.265 RESID 57 (E): CA 59.502 59.502 58.678 0.824 RESID 57 (E): CB 30.551 30.551 30.423 0.128 RESID 57 (E): H 8.240 8.240 8.816 -0.576 RESID 58 (S): N 112.478 112.478 112.663 -0.185 RESID 58 (S): HA 5.333 5.333 4.990 0.343 RESID 58 (S): CA 53.261 53.261 54.096 -0.835 RESID 58 (S): CB 64.505 64.505 64.772 -0.267 RESID 58 (S): H 9.461 9.461 7.653 1.808 RESID 59 (P): HA 4.148 4.148 4.580 -0.432 RESID 59 (P): CA 65.069 65.069 64.053 1.016 RESID 59 (P): CB 32.402 32.402 31.870 0.532 RESID 60 (A): N 120.882 120.882 120.546 0.336 RESID 60 (A): HA 4.098 4.098 4.432 -0.334 RESID 60 (A): CA 55.355 55.355 53.018 2.337 RESID 60 (A): CB 18.413 18.413 19.714 -1.301 RESID 60 (A): H 7.957 7.957 7.635 0.322 RESID 61 (D): N 120.196 120.196 120.485 -0.289 RESID 61 (D): HA 4.304 4.304 4.478 -0.174 RESID 61 (D): CA 56.972 56.972 57.128 -0.156 RESID 61 (D): CB 40.288 40.288 40.507 -0.219 RESID 61 (D): H 7.157 7.157 7.740 -0.583 RESID 62 (A): N 119.636 119.636 121.189 -1.553 RESID 62 (A): HA 3.267 3.267 2.713 0.554 RESID 62 (A): CA 54.367 54.367 54.408 -0.041 RESID 62 (A): CB 19.004 19.004 18.173 0.831 RESID 62 (A): H 6.901 6.901 7.351 -0.450 RESID 63 (K): N 117.322 117.322 118.697 -1.375 RESID 63 (K): HA 3.975 3.975 3.876 0.099 RESID 63 (K): CA 59.638 59.638 59.459 0.180 RESID 63 (K): CB 32.046 32.046 32.165 -0.119 RESID 63 (K): H 7.605 7.605 7.700 -0.095 RESID 64 (D): N 120.944 120.944 118.728 2.216 RESID 64 (D): HA 4.364 4.364 4.365 -0.001 RESID 64 (D): CA 57.495 57.495 56.624 0.871 RESID 64 (D): CB 40.504 40.504 40.824 -0.320 RESID 64 (D): H 7.488 7.488 7.762 -0.274 RESID 65 (A): N 122.197 122.197 120.528 1.669 RESID 65 (A): HA 2.353 2.353 2.779 -0.426 RESID 65 (A): CA 54.483 54.483 54.256 0.227 RESID 65 (A): CB 19.852 19.852 18.955 0.897 RESID 65 (A): H 7.806 7.806 7.255 0.551 RESID 66 (A): N 118.722 118.722 118.671 0.051 RESID 66 (A): HA 3.859 3.859 4.093 -0.234 RESID 66 (A): CA 55.381 55.381 53.621 1.760 RESID 66 (A): CB 17.814 17.814 18.505 -0.691 RESID 66 (A): H 8.247 8.247 7.773 0.474 RESID 67 (R): N 116.529 116.529 115.717 0.812 RESID 67 (R): HA 4.106 4.106 4.369 -0.263 RESID 67 (R): CA 58.934 58.934 56.807 2.127 RESID 67 (R): CB 30.152 30.152 30.600 -0.448 RESID 67 (R): H 7.803 7.803 7.383 0.420 RESID 68 (D): N 116.394 116.394 118.258 -1.864 RESID 68 (D): HA 4.732 4.732 4.695 0.037 RESID 68 (D): CB 42.683 42.683 43.395 -0.713 RESID 68 (D): H 7.800 7.800 7.877 -0.077 RESID 69 (M): N 111.832 111.832 117.692 -5.860 RESID 69 (M): HA 4.902 4.902 4.442 0.460 RESID 69 (M): CA 53.703 53.703 54.617 -0.914 RESID 69 (M): CB 32.130 32.130 32.370 -0.240 RESID 69 (M): H 8.203 8.203 8.060 0.143 RESID 70 (N): N 116.507 116.507 117.941 -1.434 RESID 70 (N): HA 4.459 4.459 4.580 -0.121 RESID 70 (N): CA 56.973 56.973 54.673 2.300 RESID 70 (N): CB 38.772 38.772 38.463 0.309 RESID 70 (N): H 7.724 7.724 7.692 0.032 RESID 71 (G): N 117.038 117.038 113.621 3.417 RESID 71 (G): CA 45.945 45.945 45.562 0.383 RESID 71 (G): H 9.065 9.065 8.161 0.904 RESID 72 (K): N 120.950 120.950 120.591 0.359 RESID 72 (K): HA 4.435 4.435 4.554 -0.119 RESID 72 (K): CA 55.424 55.424 54.919 0.505 RESID 72 (K): CB 33.056 33.056 33.580 -0.524 RESID 72 (K): H 7.949 7.949 7.586 0.363 RESID 73 (S): N 112.847 112.847 113.308 -0.461 RESID 73 (S): HA 5.076 5.076 5.143 -0.067 RESID 73 (S): CA 57.821 57.821 56.669 1.151 RESID 73 (S): CB 64.481 64.481 64.907 -0.426 RESID 73 (S): H 8.078 8.078 8.384 -0.306 RESID 74 (L): N 127.515 127.515 123.932 3.583 RESID 74 (L): HA 4.591 4.591 4.715 -0.124 RESID 74 (L): CA 54.810 54.810 53.887 0.923 RESID 74 (L): CB 44.722 44.722 45.409 -0.687 RESID 74 (L): H 9.069 9.069 8.939 0.130 RESID 75 (D): N 128.803 128.803 125.877 2.926 RESID 75 (D): HA 4.341 4.341 4.292 0.049 RESID 75 (D): CA 55.686 55.686 55.236 0.450 RESID 75 (D): CB 39.429 39.429 40.499 -1.070 RESID 75 (D): H 9.565 9.565 9.175 0.390 RESID 76 (G): N 101.959 101.959 102.907 -0.948 RESID 76 (G): CA 45.659 45.659 44.998 0.661 RESID 76 (G): H 8.447 8.447 8.389 0.058 RESID 77 (K): N 120.026 120.026 121.872 -1.846 RESID 77 (K): HA 4.712 4.712 4.692 0.020 RESID 77 (K): CB 34.902 34.902 33.904 0.998 RESID 77 (K): H 7.417 7.417 8.039 -0.622 RESID 78 (A): N 125.190 125.190 127.974 -2.784 RESID 78 (A): HA 4.537 4.537 4.816 -0.279 RESID 78 (A): CA 51.602 51.602 52.117 -0.515 RESID 78 (A): CB 18.228 18.228 19.451 -1.222 RESID 78 (A): H 8.304 8.304 8.740 -0.436 RESID 79 (I): N 119.566 119.566 115.987 3.579 RESID 79 (I): HA 4.843 4.843 5.177 -0.334 RESID 79 (I): CA 60.777 60.777 58.832 1.945 RESID 79 (I): CB 40.554 40.554 42.167 -1.613 RESID 79 (I): H 8.293 8.293 8.779 -0.486 RESID 80 (K): N 123.948 123.948 120.678 3.270 RESID 80 (K): HA 5.003 5.003 4.999 0.004 RESID 80 (K): CA 54.328 54.328 54.155 0.173 RESID 80 (K): CB 34.970 34.970 36.334 -1.364 RESID 80 (K): H 8.552 8.552 8.722 -0.170 RESID 81 (V): N 123.950 123.950 125.049 -1.099 RESID 81 (V): HA 5.300 5.300 5.303 -0.003 RESID 81 (V): CA 61.023 61.023 59.959 1.064 RESID 81 (V): CB 34.701 34.701 33.812 0.889 RESID 81 (V): H 8.753 8.753 8.772 -0.019 RESID 82 (E): N 123.264 123.264 124.282 -1.018 RESID 82 (E): HA 4.753 4.753 4.634 0.119 RESID 82 (E): CB 34.973 34.973 33.530 1.443 RESID 82 (E): H 9.060 9.060 8.456 0.604 RESID 83 (Q): N 121.972 121.972 121.381 0.591 RESID 83 (Q): HA 4.338 4.338 4.474 -0.136 RESID 83 (Q): CA 57.364 57.364 56.312 1.052 RESID 83 (Q): CB 28.986 28.986 29.311 -0.325 RESID 83 (Q): H 8.790 8.790 8.536 0.254 RESID 84 (A): N 129.351 129.351 129.813 -0.462 RESID 84 (A): HA 5.276 5.276 4.629 0.647 RESID 84 (A): CA 52.862 52.862 52.163 0.699 RESID 84 (A): CB 19.761 19.761 20.565 -0.804 RESID 84 (A): H 9.051 9.051 8.360 0.691 RESID 85 (T): HA 4.767 4.767 4.978 -0.211 RESID 85 (T): CB 70.557 70.557 71.316 -0.759 RESID 86 (K): N 120.733 120.733 121.588 -0.855 RESID 86 (K): HA 4.460 4.460 4.219 0.241 RESID 86 (K): CB 32.313 32.313 31.729 0.584 RESID 86 (K): H 8.517 8.517 8.178 0.339 RESID 87 (P): HA 4.433 4.433 4.449 -0.016 RESID 87 (P): CA 63.096 63.096 62.456 0.640 RESID 87 (P): CB 32.118 32.118 32.213 -0.095 RESID 88 (S): N 117.293 117.293 114.841 2.452 RESID 88 (S): HA 4.262 4.262 4.311 -0.049 RESID 88 (S): CA 59.204 59.204 59.464 -0.260 RESID 88 (S): CB 63.891 63.891 63.002 0.889 RESID 88 (S): H 8.508 8.508 8.493 0.015 RESID 89 (F): N 120.710 120.710 118.526 2.184 RESID 89 (F): HA 4.643 4.643 4.885 -0.242 RESID 89 (F): CA 57.469 57.469 56.726 0.743 RESID 89 (F): CB 39.240 39.240 38.319 0.922 RESID 89 (F): H 7.930 7.930 7.466 0.464 RESID 90 (E): N 121.794 121.794 118.561 3.233 RESID 90 (E): HA 4.287 4.287 3.665 0.622 RESID 90 (E): CA 56.701 56.701 57.331 -0.630 RESID 90 (E): CB 30.383 30.383 28.985 1.398 RESID 90 (E): H 8.099 8.099 7.387 0.712 RESID 91 (S): N 116.607 116.607 113.515 3.092 RESID 91 (S): HA 4.419 4.419 4.592 -0.173 RESID 91 (S): CA 59.090 59.090 56.709 2.381 RESID 91 (S): CB 64.011 64.011 64.418 -0.407 RESID 91 (S): H 8.194 8.194 8.131 0.063 RESID 92 (G): N 110.531 110.531 111.975 -1.444 RESID 92 (G): CA 45.493 45.493 45.810 -0.317 RESID 92 (G): H 8.395 8.395 8.830 -0.435 RESID 93 (R): N 120.515 120.515 119.533 0.982 RESID 93 (R): HA 4.398 4.398 4.349 0.049 RESID 93 (R): CA 56.203 56.203 57.075 -0.872 RESID 93 (R): CB 31.056 31.056 31.285 -0.229 RESID 93 (R): H 8.046 8.046 7.579 0.467 RESID 94 (R): N 123.050 123.050 117.683 5.367 RESID 94 (R): HA 4.408 4.408 4.503 -0.095 RESID 94 (R): CB 31.051 31.051 31.809 -0.758 RESID 94 (R): H 8.403 8.403 7.974 0.429 N HA C CA CB H RESID 3 (E): -2.823 -0.066 ----- 0.306 0.039 0.290 RESID 4 (A): -2.808 -0.425 ----- 2.518 -0.737 -0.092 RESID 5 (D): -4.409 0.174 ----- ----- 1.177 -0.433 RESID 7 (P): ----- 0.219 ----- 0.382 -0.229 ----- RESID 8 (G): 0.242 ----- ----- 0.289 ----- 0.219 RESID 9 (K): -2.198 -0.111 ----- 0.063 1.228 0.613 RESID 10 (L): 1.069 -0.289 ----- 0.391 -1.381 0.476 RESID 11 (F): -0.105 -0.355 ----- 1.348 -1.282 0.060 RESID 12 (I): 0.746 0.129 ----- ----- 1.962 -0.158 RESID 13 (G): 0.221 ----- ----- 0.331 ----- 1.362 RESID 14 (G): -4.044 ----- ----- 0.989 ----- -0.540 RESID 15 (L): -4.502 -0.036 ----- -0.460 1.082 -0.146 RESID 16 (N): 2.927 -0.101 ----- ----- -0.998 1.153 RESID 17 (T): 11.760 -0.360 ----- 1.232 -0.496 0.176 RESID 18 (E): -0.615 -0.178 ----- 0.509 0.794 0.191 RESID 19 (T): 1.264 -0.196 ----- 0.816 -1.308 0.292 RESID 20 (N): 4.204 -0.030 ----- -0.803 -1.015 -0.260 RESID 21 (E): -3.053 -0.296 ----- 1.618 -0.670 1.505 RESID 22 (K): -0.380 0.054 ----- 0.138 -0.214 -0.463 RESID 23 (A): 2.072 0.064 ----- 0.477 0.536 0.414 RESID 24 (L): -2.258 -0.170 ----- 0.956 0.053 0.491 RESID 25 (E): 0.868 -0.313 ----- 1.260 0.143 -0.221 RESID 26 (A): 0.411 -0.058 ----- 0.681 -0.453 0.451 RESID 27 (V): -0.362 0.001 ----- 1.358 0.174 0.322 RESID 28 (F): -2.732 -0.346 ----- 3.213 -0.952 0.824 RESID 29 (G): 1.155 ----- ----- 0.776 ----- 0.630 RESID 30 (K): -1.529 0.015 ----- 0.459 0.183 -0.636 RESID 31 (Y): -1.375 -0.485 ----- 1.146 -2.105 0.147 RESID 32 (G): -0.076 ----- ----- -0.849 ----- -0.106 RESID 33 (R): -4.068 -0.130 ----- 1.943 -0.372 -0.233 RESID 34 (I): 2.266 0.062 ----- -1.704 1.332 0.332 RESID 35 (V): -1.002 -0.016 ----- -0.225 0.071 -0.102 RESID 36 (E): 0.015 -0.013 ----- 0.781 1.112 -0.451 RESID 37 (V): 3.000 0.050 ----- 1.407 -1.216 0.043 RESID 38 (L): 4.276 -0.004 ----- -0.616 -1.259 0.079 RESID 39 (L): 5.065 -0.144 ----- -0.517 -0.863 0.644 RESID 40 (M): 0.825 -0.155 ----- 1.441 -2.690 -0.303 RESID 41 (K): 2.417 -0.018 ----- 0.104 0.492 0.254 RESID 42 (D): 2.697 0.151 ----- ----- 0.437 0.024 RESID 43 (R): 5.712 -0.306 ----- 1.530 -0.398 0.361 RESID 44 (E): -1.971 -0.086 ----- 1.473 -0.814 -0.438 RESID 45 (T): -2.966 -0.018 ----- 0.718 1.280 0.445 RESID 46 (N): 0.121 -0.044 ----- 0.269 0.837 -0.169 RESID 47 (K): -1.274 0.012 ----- 0.677 0.773 0.146 RESID 48 (S): -2.631 -0.096 ----- -1.113 1.144 0.500 RESID 49 (R): -1.057 0.169 ----- 0.184 1.839 0.210 RESID 50 (G): -0.122 ----- ----- 0.570 ----- 0.572 RESID 51 (F): -3.244 -0.349 ----- 0.930 -0.302 -0.269 RESID 52 (A): 0.627 -0.053 ----- -1.394 3.495 1.025 RESID 53 (F): -1.253 0.044 ----- -0.780 -1.585 0.714 RESID 54 (V): 5.026 0.034 ----- ----- -0.908 0.193 RESID 55 (T): -2.698 -0.085 ----- 0.333 0.124 -0.087 RESID 56 (F): 2.451 -0.124 ----- 1.254 0.158 -0.361 RESID 57 (E): 0.154 -0.265 ----- 0.824 0.128 -0.576 RESID 58 (S): -0.185 0.343 ----- -0.835 -0.267 1.808 RESID 59 (P): ----- -0.432 ----- 1.016 0.532 ----- RESID 60 (A): 0.336 -0.334 ----- 2.337 -1.301 0.322 RESID 61 (D): -0.289 -0.174 ----- -0.156 -0.219 -0.583 RESID 62 (A): -1.553 0.554 ----- -0.041 0.831 -0.450 RESID 63 (K): -1.375 0.099 ----- 0.180 -0.119 -0.095 RESID 64 (D): 2.216 -0.001 ----- 0.871 -0.320 -0.274 RESID 65 (A): 1.669 -0.426 ----- 0.227 0.897 0.551 RESID 66 (A): 0.051 -0.234 ----- 1.760 -0.691 0.474 RESID 67 (R): 0.812 -0.263 ----- 2.127 -0.448 0.420 RESID 68 (D): -1.864 0.037 ----- ----- -0.713 -0.077 RESID 69 (M): -5.860 0.460 ----- -0.914 -0.240 0.143 RESID 70 (N): -1.434 -0.121 ----- 2.300 0.309 0.032 RESID 71 (G): 3.417 ----- ----- 0.383 ----- 0.904 RESID 72 (K): 0.359 -0.119 ----- 0.505 -0.524 0.363 RESID 73 (S): -0.461 -0.067 ----- 1.151 -0.426 -0.306 RESID 74 (L): 3.583 -0.124 ----- 0.923 -0.687 0.130 RESID 75 (D): 2.926 0.049 ----- 0.450 -1.070 0.390 RESID 76 (G): -0.948 ----- ----- 0.661 ----- 0.058 RESID 77 (K): -1.846 0.020 ----- ----- 0.998 -0.622 RESID 78 (A): -2.784 -0.279 ----- -0.515 -1.222 -0.436 RESID 79 (I): 3.579 -0.334 ----- 1.945 -1.613 -0.486 RESID 80 (K): 3.270 0.004 ----- 0.173 -1.364 -0.170 RESID 81 (V): -1.099 -0.003 ----- 1.064 0.889 -0.019 RESID 82 (E): -1.018 0.119 ----- ----- 1.443 0.604 RESID 83 (Q): 0.591 -0.136 ----- 1.052 -0.325 0.254 RESID 84 (A): -0.462 0.647 ----- 0.699 -0.804 0.691 RESID 85 (T): ----- -0.211 ----- ----- -0.759 ----- RESID 86 (K): -0.855 0.241 ----- ----- 0.584 0.339 RESID 87 (P): ----- -0.016 ----- 0.640 -0.095 ----- RESID 88 (S): 2.452 -0.049 ----- -0.260 0.889 0.015 RESID 89 (F): 2.184 -0.242 ----- 0.743 0.922 0.464 RESID 90 (E): 3.233 0.622 ----- -0.630 1.398 0.712 RESID 91 (S): 3.092 -0.173 ----- 2.381 -0.407 0.063 RESID 92 (G): -1.444 ----- ----- -0.317 ----- -0.435 RESID 93 (R): 0.982 0.049 ----- -0.872 -0.229 0.467 RESID 94 (R): 5.367 -0.095 ----- ----- -0.758 0.429 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 88 Average Difference: -0.210 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 100 Average Difference: 0.014 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 81 Average Difference: -0.567 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 83 Average Difference: 0.077 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 88 Average Difference: -0.166 +/- 0.485 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 128.013 -7.302 RESID 2 (V): HA 4.240 4.240 4.422 -0.182 RESID 2 (V): CA 61.832 61.832 62.277 -0.445 RESID 2 (V): CB 33.321 33.321 32.096 1.225 RESID 2 (V): H 8.063 8.063 8.345 -0.282 RESID 3 (E): N 124.381 124.381 127.342 -2.961 RESID 3 (E): HA 4.432 4.432 4.633 -0.201 RESID 3 (E): CA 55.660 55.660 55.523 0.137 RESID 3 (E): CB 31.558 31.558 32.136 -0.578 RESID 3 (E): H 8.589 8.589 8.360 0.229 RESID 4 (A): N 124.910 124.910 126.314 -1.404 RESID 4 (A): HA 4.284 4.284 4.597 -0.313 RESID 4 (A): CA 53.537 53.537 51.600 1.937 RESID 4 (A): CB 19.535 19.535 20.556 -1.022 RESID 4 (A): H 8.442 8.442 8.333 0.109 RESID 5 (D): N 119.622 119.622 123.147 -3.525 RESID 5 (D): HA 4.643 4.643 4.512 0.131 RESID 5 (D): CB 42.674 42.674 42.300 0.374 RESID 5 (D): H 8.363 8.363 8.303 0.060 RESID 7 (P): HA 4.651 4.651 4.285 0.366 RESID 7 (P): CA 64.065 64.065 64.152 -0.087 RESID 7 (P): CB 31.924 31.924 31.711 0.213 RESID 8 (G): N 110.020 110.020 110.030 -0.010 RESID 8 (G): CA 45.373 45.373 45.066 0.307 RESID 8 (G): H 8.879 8.879 8.579 0.300 RESID 9 (K): N 121.894 121.894 124.177 -2.283 RESID 9 (K): HA 5.137 5.137 5.169 -0.032 RESID 9 (K): CA 56.028 56.028 56.218 -0.190 RESID 9 (K): CB 35.188 35.188 33.863 1.325 RESID 9 (K): H 8.011 8.011 7.738 0.273 RESID 10 (L): N 127.289 127.289 125.942 1.347 RESID 10 (L): HA 4.980 4.980 5.263 -0.283 RESID 10 (L): CA 53.494 53.494 53.065 0.429 RESID 10 (L): CB 44.494 44.494 46.077 -1.583 RESID 10 (L): H 9.536 9.536 9.000 0.536 RESID 11 (F): N 123.068 123.068 122.783 0.285 RESID 11 (F): HA 4.418 4.418 4.833 -0.415 RESID 11 (F): CA 57.168 57.168 55.763 1.405 RESID 11 (F): CB 41.206 41.206 42.678 -1.472 RESID 11 (F): H 9.386 9.386 9.305 0.081 RESID 12 (I): N 127.476 127.476 126.645 0.831 RESID 12 (I): HA 4.813 4.813 4.704 0.110 RESID 12 (I): CB 38.791 38.791 36.885 1.906 RESID 12 (I): H 7.949 7.949 8.097 -0.148 RESID 13 (G): N 110.661 110.661 110.489 0.172 RESID 13 (G): CA 43.750 43.750 43.440 0.310 RESID 13 (G): H 8.939 8.939 7.612 1.327 RESID 14 (G): N 107.213 107.213 111.217 -4.004 RESID 14 (G): CA 45.776 45.776 44.761 1.015 RESID 14 (G): H 8.126 8.126 8.646 -0.520 RESID 15 (L): N 115.288 115.288 118.794 -3.506 RESID 15 (L): HA 4.057 4.057 3.988 0.069 RESID 15 (L): CA 54.639 54.639 55.214 -0.575 RESID 15 (L): CB 43.295 43.295 42.198 1.097 RESID 15 (L): H 7.621 7.621 7.852 -0.231 RESID 16 (N): N 120.674 120.674 116.596 4.078 RESID 16 (N): HA 4.573 4.573 4.562 0.011 RESID 16 (N): CB 38.631 38.631 38.645 -0.014 RESID 16 (N): H 9.597 9.597 8.558 1.039 RESID 17 (T): N 122.538 122.538 105.711 16.827 RESID 17 (T): HA 3.900 3.900 4.049 -0.149 RESID 17 (T): CA 65.542 65.542 64.533 1.009 RESID 17 (T): CB 68.594 68.594 67.318 1.276 RESID 17 (T): H 8.807 8.807 8.026 0.781 RESID 18 (E): N 118.149 118.149 119.138 -0.989 RESID 18 (E): HA 4.361 4.361 4.397 -0.036 RESID 18 (E): CA 56.413 56.413 56.472 -0.059 RESID 18 (E): CB 29.914 29.914 29.437 0.477 RESID 18 (E): H 8.757 8.757 8.540 0.217 RESID 19 (T): N 119.146 119.146 115.886 3.260 RESID 19 (T): HA 4.088 4.088 4.344 -0.256 RESID 19 (T): CA 64.959 64.959 62.918 2.041 RESID 19 (T): CB 68.536 68.536 69.630 -1.094 RESID 19 (T): H 7.627 7.627 7.943 -0.316 RESID 20 (N): N 126.361 126.361 122.218 4.143 RESID 20 (N): HA 4.916 4.916 4.919 -0.003 RESID 20 (N): CA 50.998 50.998 51.744 -0.746 RESID 20 (N): CB 40.354 40.354 40.845 -0.491 RESID 20 (N): H 8.076 8.076 8.391 -0.315 RESID 21 (E): N 118.317 118.317 121.081 -2.764 RESID 21 (E): HA 3.721 3.721 4.043 -0.322 RESID 21 (E): CA 61.820 61.820 60.563 1.257 RESID 21 (E): CB 28.871 28.871 29.260 -0.389 RESID 21 (E): H 10.233 10.233 8.704 1.528 RESID 22 (K): N 118.930 118.930 118.611 0.319 RESID 22 (K): HA 4.164 4.164 4.106 0.058 RESID 22 (K): CA 58.795 58.795 58.762 0.033 RESID 22 (K): CB 31.727 31.727 32.206 -0.479 RESID 22 (K): H 7.920 7.920 8.444 -0.524 RESID 23 (A): N 123.201 123.201 121.030 2.171 RESID 23 (A): HA 4.323 4.323 4.275 0.048 RESID 23 (A): CA 55.021 55.021 54.473 0.548 RESID 23 (A): CB 19.024 19.024 18.563 0.461 RESID 23 (A): H 7.915 7.915 7.468 0.447 RESID 24 (L): N 116.213 116.213 118.750 -2.537 RESID 24 (L): HA 4.167 4.167 4.296 -0.129 RESID 24 (L): CA 58.095 58.095 57.219 0.876 RESID 24 (L): CB 42.458 42.458 42.298 0.160 RESID 24 (L): H 7.760 7.760 7.320 0.440 RESID 25 (E): N 119.637 119.637 118.702 0.935 RESID 25 (E): HA 3.763 3.763 4.064 -0.301 RESID 25 (E): CA 60.215 60.215 58.991 1.224 RESID 25 (E): CB 29.849 29.849 29.625 0.224 RESID 25 (E): H 8.545 8.545 8.476 0.069 RESID 26 (A): N 121.001 121.001 120.477 0.524 RESID 26 (A): HA 4.198 4.198 4.249 -0.051 RESID 26 (A): CA 55.081 55.081 54.344 0.737 RESID 26 (A): CB 18.419 18.419 18.922 -0.503 RESID 26 (A): H 7.975 7.975 7.477 0.498 RESID 27 (V): N 115.732 115.732 116.231 -0.499 RESID 27 (V): HA 3.943 3.943 3.963 -0.020 RESID 27 (V): CA 65.247 65.247 64.338 0.909 RESID 27 (V): CB 32.754 32.754 32.870 -0.116 RESID 27 (V): H 7.817 7.817 7.375 0.442 RESID 28 (F): N 115.329 115.329 117.855 -2.526 RESID 28 (F): HA 4.642 4.642 4.974 -0.332 RESID 28 (F): CA 62.702 62.702 59.472 3.230 RESID 28 (F): CB 38.284 38.284 39.409 -1.125 RESID 28 (F): H 8.607 8.607 7.872 0.735 RESID 29 (G): N 108.306 108.306 107.236 1.070 RESID 29 (G): CA 46.405 46.405 45.654 0.751 RESID 29 (G): H 8.425 8.425 7.778 0.647 RESID 30 (K): N 117.374 117.374 118.858 -1.484 RESID 30 (K): HA 4.096 4.096 4.081 0.015 RESID 30 (K): CA 57.893 57.893 57.489 0.404 RESID 30 (K): CB 31.996 31.996 31.777 0.219 RESID 30 (K): H 6.970 6.970 7.696 -0.726 RESID 31 (Y): N 115.689 115.689 117.062 -1.373 RESID 31 (Y): HA 4.295 4.295 4.772 -0.477 RESID 31 (Y): CA 59.813 59.813 58.693 1.120 RESID 31 (Y): CB 38.793 38.793 40.820 -2.027 RESID 31 (Y): H 7.741 7.741 7.602 0.139 RESID 32 (G): N 104.475 104.475 104.510 -0.035 RESID 32 (G): CA 44.596 44.596 45.453 -0.857 RESID 32 (G): H 7.401 7.401 7.513 -0.112 RESID 33 (R): N 116.936 116.936 120.999 -4.063 RESID 33 (R): HA 4.282 4.282 4.409 -0.127 RESID 33 (R): CA 57.903 57.903 55.926 1.976 RESID 33 (R): CB 30.754 30.754 31.105 -0.351 RESID 33 (R): H 8.286 8.286 8.547 -0.261 RESID 34 (I): N 128.703 128.703 126.596 2.107 RESID 34 (I): HA 4.028 4.028 3.945 0.083 RESID 34 (I): CA 60.851 60.851 62.560 -1.709 RESID 34 (I): CB 39.937 39.937 38.556 1.381 RESID 34 (I): H 8.797 8.797 8.457 0.340 RESID 35 (V): N 122.207 122.207 122.146 0.061 RESID 35 (V): HA 4.277 4.277 4.265 0.012 RESID 35 (V): CA 62.388 62.388 62.420 -0.032 RESID 35 (V): CB 33.054 33.054 33.176 -0.122 RESID 35 (V): H 8.859 8.859 8.805 0.054 RESID 36 (E): N 118.922 118.922 118.967 -0.045 RESID 36 (E): HA 4.535 4.535 4.498 0.037 RESID 36 (E): CA 56.844 56.844 55.716 1.128 RESID 36 (E): CB 34.132 34.132 33.577 0.555 RESID 36 (E): H 7.228 7.228 7.690 -0.462 RESID 37 (V): N 126.068 126.068 123.358 2.710 RESID 37 (V): HA 4.420 4.420 4.316 0.104 RESID 37 (V): CA 62.410 62.410 61.230 1.180 RESID 37 (V): CB 33.908 33.908 34.824 -0.916 RESID 37 (V): H 8.607 8.607 8.552 0.055 RESID 38 (L): N 129.638 129.638 125.719 3.919 RESID 38 (L): HA 4.792 4.792 4.871 -0.079 RESID 38 (L): CA 53.395 53.395 53.986 -0.591 RESID 38 (L): CB 44.538 44.538 45.678 -1.141 RESID 38 (L): H 9.052 9.052 8.925 0.127 RESID 39 (L): N 128.599 128.599 123.763 4.836 RESID 39 (L): HA 4.400 4.400 4.564 -0.164 RESID 39 (L): CA 53.997 53.997 54.496 -0.499 RESID 39 (L): CB 44.232 44.232 44.930 -0.698 RESID 39 (L): H 9.030 9.030 8.410 0.620 RESID 40 (M): N 125.937 125.937 125.137 0.800 RESID 40 (M): HA 4.595 4.595 4.729 -0.134 RESID 40 (M): CA 54.617 54.617 53.215 1.403 RESID 40 (M): CB 29.778 29.778 32.533 -2.755 RESID 40 (M): H 7.848 7.848 8.116 -0.268 RESID 41 (K): N 122.049 122.049 120.111 1.938 RESID 41 (K): HA 4.911 4.911 4.751 0.160 RESID 41 (K): CA 54.708 54.708 54.620 0.088 RESID 41 (K): CB 36.342 36.342 35.628 0.714 RESID 41 (K): H 8.444 8.444 8.266 0.178 RESID 42 (D): N 123.896 123.896 121.775 2.121 RESID 42 (D): HA 4.685 4.685 4.547 0.138 RESID 42 (D): CB 43.050 43.050 43.065 -0.015 RESID 42 (D): H 8.864 8.864 8.897 -0.033 RESID 43 (R): N 126.892 126.892 120.219 6.673 RESID 43 (R): HA 4.155 4.155 4.499 -0.344 RESID 43 (R): CA 58.790 58.790 57.026 1.764 RESID 43 (R): CB 30.330 30.330 31.085 -0.755 RESID 43 (R): H 8.983 8.983 8.500 0.483 RESID 44 (E): N 117.468 117.468 119.308 -1.840 RESID 44 (E): HA 4.371 4.371 4.514 -0.143 RESID 44 (E): CA 58.683 58.683 57.210 1.473 RESID 44 (E): CB 30.160 30.160 31.231 -1.071 RESID 44 (E): H 8.687 8.687 9.046 -0.359 RESID 45 (T): N 107.088 107.088 109.188 -2.100 RESID 45 (T): HA 4.447 4.447 4.467 -0.020 RESID 45 (T): CA 61.838 61.838 61.292 0.546 RESID 45 (T): CB 71.163 71.163 69.868 1.295 RESID 45 (T): H 8.172 8.172 7.692 0.480 RESID 46 (N): N 117.525 117.525 116.022 1.503 RESID 46 (N): HA 4.496 4.496 4.533 -0.037 RESID 46 (N): CA 55.027 55.027 55.052 -0.025 RESID 46 (N): CB 38.541 38.541 37.684 0.857 RESID 46 (N): H 8.389 8.389 8.564 -0.175 RESID 47 (K): N 117.695 117.695 118.192 -0.497 RESID 47 (K): HA 4.457 4.457 4.392 0.065 RESID 47 (K): CA 55.547 55.547 55.079 0.468 RESID 47 (K): CB 34.068 34.068 33.569 0.499 RESID 47 (K): H 7.649 7.649 7.480 0.169 RESID 48 (S): N 116.260 116.260 115.850 0.410 RESID 48 (S): HA 4.384 4.384 4.455 -0.071 RESID 48 (S): CA 58.462 58.462 59.268 -0.806 RESID 48 (S): CB 64.621 64.621 63.821 0.800 RESID 48 (S): H 8.787 8.787 8.279 0.508 RESID 49 (R): N 124.026 124.026 125.741 -1.715 RESID 49 (R): HA 4.459 4.459 4.314 0.145 RESID 49 (R): CA 56.741 56.741 56.351 0.390 RESID 49 (R): CB 31.900 31.900 30.044 1.857 RESID 49 (R): H 9.079 9.079 8.547 0.532 RESID 50 (G): N 106.539 106.539 106.947 -0.408 RESID 50 (G): CA 45.848 45.848 45.485 0.363 RESID 50 (G): H 9.178 9.178 8.050 1.128 RESID 51 (F): N 112.056 112.056 115.591 -3.535 RESID 51 (F): HA 5.296 5.296 5.633 -0.337 RESID 51 (F): CA 55.113 55.113 54.094 1.019 RESID 51 (F): CB 41.402 41.402 41.640 -0.238 RESID 51 (F): H 7.004 7.004 7.186 -0.182 RESID 52 (A): N 120.974 120.974 120.428 0.546 RESID 52 (A): HA 4.839 4.839 4.907 -0.068 RESID 52 (A): CA 49.666 49.666 50.986 -1.320 RESID 52 (A): CB 25.592 25.592 22.091 3.501 RESID 52 (A): H 8.832 8.832 7.665 1.167 RESID 53 (F): N 113.680 113.680 114.859 -1.179 RESID 53 (F): HA 5.673 5.673 5.571 0.102 RESID 53 (F): CA 56.140 56.140 56.955 -0.815 RESID 53 (F): CB 42.661 42.661 44.229 -1.568 RESID 53 (F): H 8.710 8.710 8.047 0.663 RESID 54 (V): N 124.889 124.889 119.835 5.054 RESID 54 (V): HA 4.680 4.680 4.698 -0.018 RESID 54 (V): CB 35.343 35.343 35.892 -0.549 RESID 54 (V): H 8.800 8.800 8.540 0.260 RESID 55 (T): N 123.052 123.052 126.117 -3.065 RESID 55 (T): HA 5.159 5.159 5.080 0.079 RESID 55 (T): CA 61.912 61.912 61.413 0.499 RESID 55 (T): CB 69.698 69.698 69.881 -0.183 RESID 55 (T): H 8.943 8.943 9.018 -0.075 RESID 56 (F): N 128.514 128.514 126.020 2.494 RESID 56 (F): HA 4.815 4.815 4.871 -0.056 RESID 56 (F): CA 58.294 58.294 57.196 1.098 RESID 56 (F): CB 40.666 40.666 40.314 0.352 RESID 56 (F): H 8.917 8.917 9.276 -0.359 RESID 57 (E): N 121.809 121.809 121.593 0.216 RESID 57 (E): HA 3.952 3.952 4.206 -0.254 RESID 57 (E): CA 59.502 59.502 58.828 0.674 RESID 57 (E): CB 30.551 30.551 30.432 0.119 RESID 57 (E): H 8.240 8.240 8.872 -0.632 RESID 58 (S): N 112.478 112.478 112.618 -0.140 RESID 58 (S): HA 5.333 5.333 4.990 0.343 RESID 58 (S): CA 53.261 53.261 54.100 -0.839 RESID 58 (S): CB 64.505 64.505 64.750 -0.245 RESID 58 (S): H 9.461 9.461 7.660 1.801 RESID 59 (P): HA 4.148 4.148 4.606 -0.458 RESID 59 (P): CA 65.069 65.069 63.926 1.143 RESID 59 (P): CB 32.402 32.402 31.795 0.607 RESID 60 (A): N 120.882 120.882 120.555 0.327 RESID 60 (A): HA 4.098 4.098 4.447 -0.349 RESID 60 (A): CA 55.355 55.355 52.906 2.449 RESID 60 (A): CB 18.413 18.413 19.838 -1.425 RESID 60 (A): H 7.957 7.957 7.625 0.332 RESID 61 (D): N 120.196 120.196 120.459 -0.263 RESID 61 (D): HA 4.304 4.304 4.474 -0.170 RESID 61 (D): CA 56.972 56.972 57.113 -0.141 RESID 61 (D): CB 40.288 40.288 40.499 -0.211 RESID 61 (D): H 7.157 7.157 7.765 -0.608 RESID 62 (A): N 119.636 119.636 121.131 -1.495 RESID 62 (A): HA 3.267 3.267 2.704 0.563 RESID 62 (A): CA 54.367 54.367 54.532 -0.166 RESID 62 (A): CB 19.004 19.004 18.214 0.790 RESID 62 (A): H 6.901 6.901 7.332 -0.431 RESID 63 (K): N 117.322 117.322 117.853 -0.531 RESID 63 (K): HA 3.975 3.975 3.863 0.112 RESID 63 (K): CA 59.638 59.638 59.743 -0.105 RESID 63 (K): CB 32.046 32.046 32.049 -0.003 RESID 63 (K): H 7.605 7.605 7.890 -0.285 RESID 64 (D): N 120.944 120.944 118.115 2.829 RESID 64 (D): HA 4.364 4.364 4.379 -0.015 RESID 64 (D): CA 57.495 57.495 56.552 0.943 RESID 64 (D): CB 40.504 40.504 40.941 -0.437 RESID 64 (D): H 7.488 7.488 7.753 -0.265 RESID 65 (A): N 122.197 122.197 120.540 1.657 RESID 65 (A): HA 2.353 2.353 2.837 -0.484 RESID 65 (A): CA 54.483 54.483 54.215 0.268 RESID 65 (A): CB 19.852 19.852 18.996 0.856 RESID 65 (A): H 7.806 7.806 7.136 0.670 RESID 66 (A): N 118.722 118.722 118.753 -0.031 RESID 66 (A): HA 3.859 3.859 4.091 -0.232 RESID 66 (A): CA 55.381 55.381 53.667 1.714 RESID 66 (A): CB 17.814 17.814 18.497 -0.683 RESID 66 (A): H 8.247 8.247 7.835 0.412 RESID 67 (R): N 116.529 116.529 115.268 1.261 RESID 67 (R): HA 4.106 4.106 4.342 -0.236 RESID 67 (R): CA 58.934 58.934 56.794 2.140 RESID 67 (R): CB 30.152 30.152 30.663 -0.511 RESID 67 (R): H 7.803 7.803 7.397 0.406 RESID 68 (D): N 116.394 116.394 118.182 -1.788 RESID 68 (D): HA 4.732 4.732 4.714 0.018 RESID 68 (D): CB 42.683 42.683 42.887 -0.204 RESID 68 (D): H 7.800 7.800 7.893 -0.093 RESID 69 (M): N 111.832 111.832 117.550 -5.718 RESID 69 (M): HA 4.902 4.902 4.431 0.471 RESID 69 (M): CA 53.703 53.703 54.690 -0.987 RESID 69 (M): CB 32.130 32.130 32.456 -0.326 RESID 69 (M): H 8.203 8.203 8.042 0.161 RESID 70 (N): N 116.507 116.507 117.882 -1.375 RESID 70 (N): HA 4.459 4.459 4.576 -0.117 RESID 70 (N): CA 56.973 56.973 54.713 2.260 RESID 70 (N): CB 38.772 38.772 38.512 0.260 RESID 70 (N): H 7.724 7.724 7.658 0.066 RESID 71 (G): N 117.038 117.038 113.778 3.260 RESID 71 (G): CA 45.945 45.945 45.555 0.390 RESID 71 (G): H 9.065 9.065 8.195 0.870 RESID 72 (K): N 120.950 120.950 120.612 0.338 RESID 72 (K): HA 4.435 4.435 4.566 -0.131 RESID 72 (K): CA 55.424 55.424 54.861 0.563 RESID 72 (K): CB 33.056 33.056 33.600 -0.544 RESID 72 (K): H 7.949 7.949 7.595 0.354 RESID 73 (S): N 112.847 112.847 113.341 -0.494 RESID 73 (S): HA 5.076 5.076 5.142 -0.066 RESID 73 (S): CA 57.821 57.821 56.609 1.212 RESID 73 (S): CB 64.481 64.481 64.892 -0.411 RESID 73 (S): H 8.078 8.078 8.395 -0.317 RESID 74 (L): N 127.515 127.515 124.094 3.421 RESID 74 (L): HA 4.591 4.591 4.749 -0.158 RESID 74 (L): CA 54.810 54.810 53.881 0.929 RESID 74 (L): CB 44.722 44.722 44.899 -0.177 RESID 74 (L): H 9.069 9.069 8.846 0.223 RESID 75 (D): N 128.803 128.803 124.966 3.837 RESID 75 (D): HA 4.341 4.341 4.250 0.091 RESID 75 (D): CA 55.686 55.686 55.714 -0.028 RESID 75 (D): CB 39.429 39.429 40.809 -1.380 RESID 75 (D): H 9.565 9.565 9.247 0.318 RESID 76 (G): N 101.959 101.959 103.353 -1.394 RESID 76 (G): CA 45.659 45.659 45.044 0.616 RESID 76 (G): H 8.447 8.447 7.828 0.619 RESID 77 (K): N 120.026 120.026 122.214 -2.188 RESID 77 (K): HA 4.712 4.712 4.745 -0.033 RESID 77 (K): CB 34.902 34.902 34.639 0.263 RESID 77 (K): H 7.417 7.417 8.123 -0.706 RESID 78 (A): N 125.190 125.190 126.968 -1.778 RESID 78 (A): HA 4.537 4.537 4.849 -0.312 RESID 78 (A): CA 51.602 51.602 52.219 -0.617 RESID 78 (A): CB 18.228 18.228 19.406 -1.178 RESID 78 (A): H 8.304 8.304 8.684 -0.380 RESID 79 (I): N 119.566 119.566 115.516 4.050 RESID 79 (I): HA 4.843 4.843 5.215 -0.372 RESID 79 (I): CA 60.777 60.777 58.808 1.969 RESID 79 (I): CB 40.554 40.554 42.162 -1.608 RESID 79 (I): H 8.293 8.293 8.747 -0.454 RESID 80 (K): N 123.948 123.948 120.514 3.434 RESID 80 (K): HA 5.003 5.003 5.032 -0.029 RESID 80 (K): CA 54.328 54.328 54.275 0.053 RESID 80 (K): CB 34.970 34.970 36.358 -1.388 RESID 80 (K): H 8.552 8.552 8.689 -0.137 RESID 81 (V): N 123.950 123.950 124.654 -0.704 RESID 81 (V): HA 5.300 5.300 5.263 0.037 RESID 81 (V): CA 61.023 61.023 60.926 0.097 RESID 81 (V): CB 34.701 34.701 34.399 0.302 RESID 81 (V): H 8.753 8.753 8.725 0.028 RESID 82 (E): N 123.264 123.264 124.583 -1.319 RESID 82 (E): HA 4.753 4.753 4.657 0.096 RESID 82 (E): CB 34.973 34.973 33.625 1.348 RESID 82 (E): H 9.060 9.060 8.419 0.641 RESID 83 (Q): N 121.972 121.972 121.898 0.074 RESID 83 (Q): HA 4.338 4.338 4.433 -0.095 RESID 83 (Q): CA 57.364 57.364 56.189 1.175 RESID 83 (Q): CB 28.986 28.986 29.327 -0.341 RESID 83 (Q): H 8.790 8.790 8.509 0.281 RESID 84 (A): N 129.351 129.351 130.642 -1.291 RESID 84 (A): HA 5.276 5.276 4.659 0.617 RESID 84 (A): CA 52.862 52.862 52.038 0.825 RESID 84 (A): CB 19.761 19.761 20.452 -0.691 RESID 84 (A): H 9.051 9.051 8.469 0.582 RESID 85 (T): HA 4.767 4.767 4.404 0.363 RESID 85 (T): CB 70.557 70.557 70.564 -0.007 RESID 86 (K): N 120.733 120.733 121.339 -0.606 RESID 86 (K): HA 4.460 4.460 4.288 0.172 RESID 86 (K): CB 32.313 32.313 31.679 0.634 RESID 86 (K): H 8.517 8.517 8.473 0.044 RESID 87 (P): HA 4.433 4.433 4.354 0.079 RESID 87 (P): CA 63.096 63.096 62.640 0.456 RESID 87 (P): CB 32.118 32.118 32.361 -0.243 RESID 88 (S): N 117.293 117.293 114.998 2.295 RESID 88 (S): HA 4.262 4.262 4.438 -0.176 RESID 88 (S): CA 59.204 59.204 57.904 1.300 RESID 88 (S): CB 63.891 63.891 63.010 0.881 RESID 88 (S): H 8.508 8.508 8.308 0.200 RESID 89 (F): N 120.710 120.710 119.894 0.816 RESID 89 (F): HA 4.643 4.643 4.873 -0.230 RESID 89 (F): CA 57.469 57.469 58.106 -0.637 RESID 89 (F): CB 39.240 39.240 38.983 0.257 RESID 89 (F): H 7.930 7.930 7.717 0.213 RESID 90 (E): N 121.794 121.794 119.835 1.959 RESID 90 (E): HA 4.287 4.287 4.596 -0.309 RESID 90 (E): CA 56.701 56.701 55.571 1.130 RESID 90 (E): CB 30.383 30.383 32.016 -1.633 RESID 90 (E): H 8.099 8.099 7.593 0.506 RESID 91 (S): N 116.607 116.607 117.812 -1.205 RESID 91 (S): HA 4.419 4.419 4.575 -0.156 RESID 91 (S): CA 59.090 59.090 57.912 1.178 RESID 91 (S): CB 64.011 64.011 63.721 0.290 RESID 91 (S): H 8.194 8.194 8.577 -0.383 RESID 92 (G): N 110.531 110.531 110.656 -0.125 RESID 92 (G): CA 45.493 45.493 45.211 0.282 RESID 92 (G): H 8.395 8.395 7.844 0.551 RESID 93 (R): N 120.515 120.515 120.809 -0.294 RESID 93 (R): HA 4.398 4.398 4.668 -0.270 RESID 93 (R): CA 56.203 56.203 55.004 1.199 RESID 93 (R): CB 31.056 31.056 32.331 -1.275 RESID 93 (R): H 8.046 8.046 8.242 -0.196 RESID 94 (R): N 123.050 123.050 120.719 2.331 RESID 94 (R): HA 4.408 4.408 4.604 -0.196 RESID 94 (R): CB 31.051 31.051 31.030 0.021 RESID 94 (R): H 8.403 8.403 8.542 -0.139 N HA C CA CB H RESID 3 (E): -2.961 -0.201 ----- 0.137 -0.578 0.229 RESID 4 (A): -1.404 -0.313 ----- 1.937 -1.022 0.109 RESID 5 (D): -3.525 0.131 ----- ----- 0.374 0.060 RESID 7 (P): ----- 0.366 ----- -0.087 0.213 ----- RESID 8 (G): -0.010 ----- ----- 0.307 ----- 0.300 RESID 9 (K): -2.283 -0.032 ----- -0.190 1.325 0.273 RESID 10 (L): 1.347 -0.283 ----- 0.429 -1.583 0.536 RESID 11 (F): 0.285 -0.415 ----- 1.405 -1.472 0.081 RESID 12 (I): 0.831 0.110 ----- ----- 1.906 -0.148 RESID 13 (G): 0.172 ----- ----- 0.310 ----- 1.327 RESID 14 (G): -4.004 ----- ----- 1.015 ----- -0.520 RESID 15 (L): -3.506 0.069 ----- -0.575 1.097 -0.231 RESID 16 (N): 4.078 0.011 ----- ----- -0.014 1.039 RESID 17 (T): 16.827 -0.149 ----- 1.009 1.276 0.781 RESID 18 (E): -0.989 -0.036 ----- -0.059 0.477 0.217 RESID 19 (T): 3.260 -0.256 ----- 2.041 -1.094 -0.316 RESID 20 (N): 4.143 -0.003 ----- -0.746 -0.491 -0.315 RESID 21 (E): -2.764 -0.322 ----- 1.257 -0.389 1.528 RESID 22 (K): 0.319 0.058 ----- 0.033 -0.479 -0.524 RESID 23 (A): 2.171 0.048 ----- 0.548 0.461 0.447 RESID 24 (L): -2.537 -0.129 ----- 0.876 0.160 0.440 RESID 25 (E): 0.935 -0.301 ----- 1.224 0.224 0.069 RESID 26 (A): 0.524 -0.051 ----- 0.737 -0.503 0.498 RESID 27 (V): -0.499 -0.020 ----- 0.909 -0.116 0.442 RESID 28 (F): -2.526 -0.332 ----- 3.230 -1.125 0.735 RESID 29 (G): 1.070 ----- ----- 0.751 ----- 0.647 RESID 30 (K): -1.484 0.015 ----- 0.404 0.219 -0.726 RESID 31 (Y): -1.373 -0.477 ----- 1.120 -2.027 0.139 RESID 32 (G): -0.035 ----- ----- -0.857 ----- -0.112 RESID 33 (R): -4.063 -0.127 ----- 1.976 -0.351 -0.261 RESID 34 (I): 2.107 0.083 ----- -1.709 1.381 0.340 RESID 35 (V): 0.061 0.012 ----- -0.032 -0.122 0.054 RESID 36 (E): -0.045 0.037 ----- 1.128 0.555 -0.462 RESID 37 (V): 2.710 0.104 ----- 1.180 -0.916 0.055 RESID 38 (L): 3.919 -0.079 ----- -0.591 -1.141 0.127 RESID 39 (L): 4.836 -0.164 ----- -0.499 -0.698 0.620 RESID 40 (M): 0.800 -0.134 ----- 1.403 -2.755 -0.268 RESID 41 (K): 1.938 0.160 ----- 0.088 0.714 0.178 RESID 42 (D): 2.121 0.138 ----- ----- -0.015 -0.033 RESID 43 (R): 6.673 -0.344 ----- 1.764 -0.755 0.483 RESID 44 (E): -1.840 -0.143 ----- 1.473 -1.071 -0.359 RESID 45 (T): -2.100 -0.020 ----- 0.546 1.295 0.480 RESID 46 (N): 1.503 -0.037 ----- -0.025 0.857 -0.175 RESID 47 (K): -0.497 0.065 ----- 0.468 0.499 0.169 RESID 48 (S): 0.410 -0.071 ----- -0.806 0.800 0.508 RESID 49 (R): -1.715 0.145 ----- 0.390 1.857 0.532 RESID 50 (G): -0.408 ----- ----- 0.363 ----- 1.128 RESID 51 (F): -3.535 -0.337 ----- 1.019 -0.238 -0.182 RESID 52 (A): 0.546 -0.068 ----- -1.320 3.501 1.167 RESID 53 (F): -1.179 0.102 ----- -0.815 -1.568 0.663 RESID 54 (V): 5.054 -0.018 ----- ----- -0.549 0.260 RESID 55 (T): -3.065 0.079 ----- 0.499 -0.183 -0.075 RESID 56 (F): 2.494 -0.056 ----- 1.098 0.352 -0.359 RESID 57 (E): 0.216 -0.254 ----- 0.674 0.119 -0.632 RESID 58 (S): -0.140 0.343 ----- -0.839 -0.245 1.801 RESID 59 (P): ----- -0.458 ----- 1.143 0.607 ----- RESID 60 (A): 0.327 -0.349 ----- 2.449 -1.425 0.332 RESID 61 (D): -0.263 -0.170 ----- -0.141 -0.211 -0.608 RESID 62 (A): -1.495 0.563 ----- -0.166 0.790 -0.431 RESID 63 (K): -0.531 0.112 ----- -0.105 -0.003 -0.285 RESID 64 (D): 2.829 -0.015 ----- 0.943 -0.437 -0.265 RESID 65 (A): 1.657 -0.484 ----- 0.268 0.856 0.670 RESID 66 (A): -0.031 -0.232 ----- 1.714 -0.683 0.412 RESID 67 (R): 1.261 -0.236 ----- 2.140 -0.511 0.406 RESID 68 (D): -1.788 0.018 ----- ----- -0.204 -0.093 RESID 69 (M): -5.718 0.471 ----- -0.987 -0.326 0.161 RESID 70 (N): -1.375 -0.117 ----- 2.260 0.260 0.066 RESID 71 (G): 3.260 ----- ----- 0.390 ----- 0.870 RESID 72 (K): 0.338 -0.131 ----- 0.563 -0.544 0.354 RESID 73 (S): -0.494 -0.066 ----- 1.212 -0.411 -0.317 RESID 74 (L): 3.421 -0.158 ----- 0.929 -0.177 0.223 RESID 75 (D): 3.837 0.091 ----- -0.028 -1.380 0.318 RESID 76 (G): -1.394 ----- ----- 0.616 ----- 0.619 RESID 77 (K): -2.188 -0.033 ----- ----- 0.263 -0.706 RESID 78 (A): -1.778 -0.312 ----- -0.617 -1.178 -0.380 RESID 79 (I): 4.050 -0.372 ----- 1.969 -1.608 -0.454 RESID 80 (K): 3.434 -0.029 ----- 0.053 -1.388 -0.137 RESID 81 (V): -0.704 0.037 ----- 0.097 0.302 0.028 RESID 82 (E): -1.319 0.096 ----- ----- 1.348 0.641 RESID 83 (Q): 0.074 -0.095 ----- 1.175 -0.341 0.281 RESID 84 (A): -1.291 0.617 ----- 0.825 -0.691 0.582 RESID 85 (T): ----- 0.363 ----- ----- -0.007 ----- RESID 86 (K): -0.606 0.172 ----- ----- 0.634 0.044 RESID 87 (P): ----- 0.079 ----- 0.456 -0.243 ----- RESID 88 (S): 2.295 -0.176 ----- 1.300 0.881 0.200 RESID 89 (F): 0.816 -0.230 ----- -0.637 0.257 0.213 RESID 90 (E): 1.959 -0.309 ----- 1.130 -1.633 0.506 RESID 91 (S): -1.205 -0.156 ----- 1.178 0.290 -0.383 RESID 92 (G): -0.125 ----- ----- 0.282 ----- 0.551 RESID 93 (R): -0.294 -0.270 ----- 1.199 -1.275 -0.196 RESID 94 (R): 2.331 -0.196 ----- ----- 0.021 -0.139 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 88 Average Difference: -0.282 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 100 Average Difference: 0.015 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 81 Average Difference: -0.565 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 83 Average Difference: 0.106 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 88 Average Difference: -0.177 +/- 0.499 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 120.383 0.328 RESID 2 (V): HA 4.240 4.240 3.948 0.292 RESID 2 (V): CA 61.832 61.832 62.594 -0.762 RESID 2 (V): CB 33.321 33.321 32.230 1.091 RESID 2 (V): H 8.063 8.063 8.218 -0.155 RESID 3 (E): N 124.381 124.381 120.555 3.826 RESID 3 (E): HA 4.432 4.432 4.326 0.106 RESID 3 (E): CA 55.660 55.660 56.150 -0.490 RESID 3 (E): CB 31.558 31.558 30.276 1.282 RESID 3 (E): H 8.589 8.589 7.596 0.993 RESID 4 (A): N 124.910 124.910 128.354 -3.444 RESID 4 (A): HA 4.284 4.284 4.742 -0.458 RESID 4 (A): CA 53.537 53.537 50.345 3.192 RESID 4 (A): CB 19.535 19.535 20.008 -0.473 RESID 4 (A): H 8.442 8.442 8.382 0.060 RESID 5 (D): N 119.622 119.622 127.320 -7.698 RESID 5 (D): HA 4.643 4.643 4.449 0.194 RESID 5 (D): CB 42.674 42.674 39.933 2.741 RESID 5 (D): H 8.363 8.363 8.497 -0.134 RESID 7 (P): HA 4.651 4.651 4.232 0.419 RESID 7 (P): CA 64.065 64.065 63.752 0.313 RESID 7 (P): CB 31.924 31.924 31.747 0.177 RESID 8 (G): N 110.020 110.020 109.579 0.441 RESID 8 (G): CA 45.373 45.373 44.990 0.383 RESID 8 (G): H 8.879 8.879 8.487 0.392 RESID 9 (K): N 121.894 121.894 123.890 -1.996 RESID 9 (K): HA 5.137 5.137 5.431 -0.294 RESID 9 (K): CA 56.028 56.028 55.491 0.537 RESID 9 (K): CB 35.188 35.188 34.334 0.854 RESID 9 (K): H 8.011 8.011 7.469 0.542 RESID 10 (L): N 127.289 127.289 126.679 0.610 RESID 10 (L): HA 4.980 4.980 5.243 -0.263 RESID 10 (L): CA 53.494 53.494 53.225 0.269 RESID 10 (L): CB 44.494 44.494 45.563 -1.069 RESID 10 (L): H 9.536 9.536 9.128 0.408 RESID 11 (F): N 123.068 123.068 123.505 -0.437 RESID 11 (F): HA 4.418 4.418 4.760 -0.342 RESID 11 (F): CA 57.168 57.168 55.991 1.177 RESID 11 (F): CB 41.206 41.206 42.096 -0.890 RESID 11 (F): H 9.386 9.386 9.373 0.013 RESID 12 (I): N 127.476 127.476 127.157 0.319 RESID 12 (I): HA 4.813 4.813 4.703 0.110 RESID 12 (I): CB 38.791 38.791 36.497 2.294 RESID 12 (I): H 7.949 7.949 8.049 -0.100 RESID 13 (G): N 110.661 110.661 110.161 0.500 RESID 13 (G): CA 43.750 43.750 43.513 0.237 RESID 13 (G): H 8.939 8.939 7.557 1.382 RESID 14 (G): N 107.213 107.213 111.784 -4.571 RESID 14 (G): CA 45.776 45.776 44.783 0.993 RESID 14 (G): H 8.126 8.126 8.751 -0.625 RESID 15 (L): N 115.288 115.288 119.552 -4.264 RESID 15 (L): HA 4.057 4.057 4.128 -0.071 RESID 15 (L): CA 54.639 54.639 55.075 -0.436 RESID 15 (L): CB 43.295 43.295 42.230 1.065 RESID 15 (L): H 7.621 7.621 7.687 -0.066 RESID 16 (N): N 120.674 120.674 117.654 3.020 RESID 16 (N): HA 4.573 4.573 4.681 -0.108 RESID 16 (N): CB 38.631 38.631 39.835 -1.204 RESID 16 (N): H 9.597 9.597 8.551 1.046 RESID 17 (T): N 122.538 122.538 112.726 9.812 RESID 17 (T): HA 3.900 3.900 4.234 -0.334 RESID 17 (T): CA 65.542 65.542 63.883 1.659 RESID 17 (T): CB 68.594 68.594 69.104 -0.510 RESID 17 (T): H 8.807 8.807 8.621 0.186 RESID 18 (E): N 118.149 118.149 118.098 0.051 RESID 18 (E): HA 4.361 4.361 4.516 -0.155 RESID 18 (E): CA 56.413 56.413 55.552 0.861 RESID 18 (E): CB 29.914 29.914 29.799 0.115 RESID 18 (E): H 8.757 8.757 8.215 0.542 RESID 19 (T): N 119.146 119.146 118.651 0.495 RESID 19 (T): HA 4.088 4.088 4.318 -0.230 RESID 19 (T): CA 64.959 64.959 63.539 1.420 RESID 19 (T): CB 68.536 68.536 69.627 -1.091 RESID 19 (T): H 7.627 7.627 7.584 0.043 RESID 20 (N): N 126.361 126.361 122.555 3.806 RESID 20 (N): HA 4.916 4.916 4.980 -0.064 RESID 20 (N): CA 50.998 50.998 51.905 -0.907 RESID 20 (N): CB 40.354 40.354 41.286 -0.932 RESID 20 (N): H 8.076 8.076 8.366 -0.290 RESID 21 (E): N 118.317 118.317 121.358 -3.041 RESID 21 (E): HA 3.721 3.721 4.006 -0.285 RESID 21 (E): CA 61.820 61.820 60.192 1.628 RESID 21 (E): CB 28.871 28.871 29.563 -0.692 RESID 21 (E): H 10.233 10.233 8.723 1.510 RESID 22 (K): N 118.930 118.930 119.224 -0.294 RESID 22 (K): HA 4.164 4.164 4.120 0.044 RESID 22 (K): CA 58.795 58.795 58.591 0.204 RESID 22 (K): CB 31.727 31.727 31.958 -0.231 RESID 22 (K): H 7.920 7.920 8.373 -0.453 RESID 23 (A): N 123.201 123.201 121.137 2.064 RESID 23 (A): HA 4.323 4.323 4.274 0.049 RESID 23 (A): CA 55.021 55.021 54.512 0.509 RESID 23 (A): CB 19.024 19.024 18.497 0.527 RESID 23 (A): H 7.915 7.915 7.501 0.414 RESID 24 (L): N 116.213 116.213 118.566 -2.353 RESID 24 (L): HA 4.167 4.167 4.339 -0.172 RESID 24 (L): CA 58.095 58.095 57.174 0.921 RESID 24 (L): CB 42.458 42.458 42.379 0.079 RESID 24 (L): H 7.760 7.760 7.268 0.492 RESID 25 (E): N 119.637 119.637 118.757 0.880 RESID 25 (E): HA 3.763 3.763 4.070 -0.307 RESID 25 (E): CA 60.215 60.215 58.978 1.237 RESID 25 (E): CB 29.849 29.849 29.692 0.157 RESID 25 (E): H 8.545 8.545 8.690 -0.145 RESID 26 (A): N 121.001 121.001 121.024 -0.023 RESID 26 (A): HA 4.198 4.198 4.266 -0.068 RESID 26 (A): CA 55.081 55.081 54.514 0.568 RESID 26 (A): CB 18.419 18.419 18.870 -0.451 RESID 26 (A): H 7.975 7.975 7.493 0.482 RESID 27 (V): N 115.732 115.732 116.162 -0.430 RESID 27 (V): HA 3.943 3.943 3.989 -0.046 RESID 27 (V): CA 65.247 65.247 64.018 1.229 RESID 27 (V): CB 32.754 32.754 32.514 0.240 RESID 27 (V): H 7.817 7.817 7.556 0.261 RESID 28 (F): N 115.329 115.329 118.299 -2.970 RESID 28 (F): HA 4.642 4.642 4.973 -0.331 RESID 28 (F): CA 62.702 62.702 59.754 2.948 RESID 28 (F): CB 38.284 38.284 39.270 -0.986 RESID 28 (F): H 8.607 8.607 7.815 0.792 RESID 29 (G): N 108.306 108.306 107.130 1.176 RESID 29 (G): CA 46.405 46.405 45.563 0.842 RESID 29 (G): H 8.425 8.425 7.781 0.644 RESID 30 (K): N 117.374 117.374 118.878 -1.504 RESID 30 (K): HA 4.096 4.096 4.077 0.019 RESID 30 (K): CA 57.893 57.893 57.437 0.456 RESID 30 (K): CB 31.996 31.996 31.757 0.239 RESID 30 (K): H 6.970 6.970 7.649 -0.679 RESID 31 (Y): N 115.689 115.689 116.981 -1.292 RESID 31 (Y): HA 4.295 4.295 4.794 -0.499 RESID 31 (Y): CA 59.813 59.813 58.536 1.277 RESID 31 (Y): CB 38.793 38.793 40.883 -2.090 RESID 31 (Y): H 7.741 7.741 7.559 0.181 RESID 32 (G): N 104.475 104.475 104.560 -0.085 RESID 32 (G): CA 44.596 44.596 45.454 -0.858 RESID 32 (G): H 7.401 7.401 7.504 -0.103 RESID 33 (R): N 116.936 116.936 120.975 -4.039 RESID 33 (R): HA 4.282 4.282 4.427 -0.145 RESID 33 (R): CA 57.903 57.903 55.914 1.989 RESID 33 (R): CB 30.754 30.754 31.104 -0.350 RESID 33 (R): H 8.286 8.286 8.488 -0.202 RESID 34 (I): N 128.703 128.703 126.425 2.278 RESID 34 (I): HA 4.028 4.028 3.957 0.071 RESID 34 (I): CA 60.851 60.851 62.541 -1.690 RESID 34 (I): CB 39.937 39.937 38.601 1.336 RESID 34 (I): H 8.797 8.797 8.465 0.332 RESID 35 (V): N 122.207 122.207 123.104 -0.897 RESID 35 (V): HA 4.277 4.277 4.292 -0.015 RESID 35 (V): CA 62.388 62.388 62.572 -0.184 RESID 35 (V): CB 33.054 33.054 32.957 0.097 RESID 35 (V): H 8.859 8.859 8.932 -0.073 RESID 36 (E): N 118.922 118.922 119.158 -0.236 RESID 36 (E): HA 4.535 4.535 4.526 0.009 RESID 36 (E): CA 56.844 56.844 55.944 0.900 RESID 36 (E): CB 34.132 34.132 32.974 1.158 RESID 36 (E): H 7.228 7.228 7.640 -0.412 RESID 37 (V): N 126.068 126.068 123.058 3.010 RESID 37 (V): HA 4.420 4.420 4.350 0.070 RESID 37 (V): CA 62.410 62.410 61.415 0.995 RESID 37 (V): CB 33.908 33.908 34.796 -0.888 RESID 37 (V): H 8.607 8.607 8.538 0.069 RESID 38 (L): N 129.638 129.638 125.885 3.753 RESID 38 (L): HA 4.792 4.792 4.818 -0.026 RESID 38 (L): CA 53.395 53.395 53.681 -0.286 RESID 38 (L): CB 44.538 44.538 45.602 -1.064 RESID 38 (L): H 9.052 9.052 8.940 0.112 RESID 39 (L): N 128.599 128.599 122.851 5.748 RESID 39 (L): HA 4.400 4.400 4.477 -0.077 RESID 39 (L): CA 53.997 53.997 54.469 -0.472 RESID 39 (L): CB 44.232 44.232 44.962 -0.730 RESID 39 (L): H 9.030 9.030 8.325 0.705 RESID 40 (M): N 125.937 125.937 125.333 0.604 RESID 40 (M): HA 4.595 4.595 4.719 -0.124 RESID 40 (M): CA 54.617 54.617 53.343 1.274 RESID 40 (M): CB 29.778 29.778 32.771 -2.993 RESID 40 (M): H 7.848 7.848 8.114 -0.266 RESID 41 (K): N 122.049 122.049 120.665 1.384 RESID 41 (K): HA 4.911 4.911 4.906 0.005 RESID 41 (K): CA 54.708 54.708 54.387 0.321 RESID 41 (K): CB 36.342 36.342 35.584 0.757 RESID 41 (K): H 8.444 8.444 8.345 0.099 RESID 42 (D): N 123.896 123.896 121.392 2.504 RESID 42 (D): HA 4.685 4.685 4.601 0.084 RESID 42 (D): CB 43.050 43.050 43.264 -0.214 RESID 42 (D): H 8.864 8.864 8.775 0.089 RESID 43 (R): N 126.892 126.892 122.363 4.529 RESID 43 (R): HA 4.155 4.155 4.229 -0.074 RESID 43 (R): CA 58.790 58.790 57.784 1.006 RESID 43 (R): CB 30.330 30.330 30.518 -0.188 RESID 43 (R): H 8.983 8.983 8.619 0.364 RESID 44 (E): N 117.468 117.468 118.495 -1.027 RESID 44 (E): HA 4.371 4.371 4.389 -0.018 RESID 44 (E): CA 58.683 58.683 57.465 1.218 RESID 44 (E): CB 30.160 30.160 30.160 0.000 RESID 44 (E): H 8.687 8.687 8.747 -0.060 RESID 45 (T): N 107.088 107.088 107.772 -0.684 RESID 45 (T): HA 4.447 4.447 4.510 -0.063 RESID 45 (T): CA 61.838 61.838 60.998 0.840 RESID 45 (T): CB 71.163 71.163 70.416 0.747 RESID 45 (T): H 8.172 8.172 7.521 0.651 RESID 46 (N): N 117.525 117.525 117.276 0.249 RESID 46 (N): HA 4.496 4.496 4.477 0.019 RESID 46 (N): CA 55.027 55.027 55.019 0.008 RESID 46 (N): CB 38.541 38.541 37.691 0.850 RESID 46 (N): H 8.389 8.389 8.129 0.260 RESID 47 (K): N 117.695 117.695 119.231 -1.536 RESID 47 (K): HA 4.457 4.457 4.442 0.015 RESID 47 (K): CA 55.547 55.547 54.894 0.653 RESID 47 (K): CB 34.068 34.068 33.614 0.454 RESID 47 (K): H 7.649 7.649 7.407 0.242 RESID 48 (S): N 116.260 116.260 119.257 -2.997 RESID 48 (S): HA 4.384 4.384 4.503 -0.119 RESID 48 (S): CA 58.462 58.462 59.573 -1.111 RESID 48 (S): CB 64.621 64.621 63.402 1.219 RESID 48 (S): H 8.787 8.787 8.466 0.321 RESID 49 (R): N 124.026 124.026 125.889 -1.863 RESID 49 (R): HA 4.459 4.459 4.337 0.122 RESID 49 (R): CA 56.741 56.741 56.656 0.086 RESID 49 (R): CB 31.900 31.900 30.055 1.845 RESID 49 (R): H 9.079 9.079 8.768 0.311 RESID 50 (G): N 106.539 106.539 106.775 -0.236 RESID 50 (G): CA 45.848 45.848 45.256 0.592 RESID 50 (G): H 9.178 9.178 8.643 0.535 RESID 51 (F): N 112.056 112.056 115.466 -3.410 RESID 51 (F): HA 5.296 5.296 5.633 -0.337 RESID 51 (F): CA 55.113 55.113 54.070 1.043 RESID 51 (F): CB 41.402 41.402 41.630 -0.228 RESID 51 (F): H 7.004 7.004 7.369 -0.365 RESID 52 (A): N 120.974 120.974 119.695 1.279 RESID 52 (A): HA 4.839 4.839 4.490 0.349 RESID 52 (A): CA 49.666 49.666 51.107 -1.441 RESID 52 (A): CB 25.592 25.592 21.714 3.878 RESID 52 (A): H 8.832 8.832 7.487 1.345 RESID 53 (F): N 113.680 113.680 115.356 -1.676 RESID 53 (F): HA 5.673 5.673 5.704 -0.031 RESID 53 (F): CA 56.140 56.140 56.587 -0.448 RESID 53 (F): CB 42.661 42.661 44.253 -1.592 RESID 53 (F): H 8.710 8.710 7.906 0.804 RESID 54 (V): N 124.889 124.889 118.967 5.922 RESID 54 (V): HA 4.680 4.680 4.726 -0.046 RESID 54 (V): CB 35.343 35.343 35.191 0.152 RESID 54 (V): H 8.800 8.800 8.589 0.211 RESID 55 (T): N 123.052 123.052 123.901 -0.849 RESID 55 (T): HA 5.159 5.159 5.348 -0.189 RESID 55 (T): CA 61.912 61.912 61.236 0.676 RESID 55 (T): CB 69.698 69.698 70.211 -0.513 RESID 55 (T): H 8.943 8.943 8.952 -0.009 RESID 56 (F): N 128.514 128.514 125.884 2.630 RESID 56 (F): HA 4.815 4.815 4.885 -0.070 RESID 56 (F): CA 58.294 58.294 57.185 1.109 RESID 56 (F): CB 40.666 40.666 40.404 0.262 RESID 56 (F): H 8.917 8.917 9.370 -0.453 RESID 57 (E): N 121.809 121.809 121.577 0.232 RESID 57 (E): HA 3.952 3.952 4.216 -0.264 RESID 57 (E): CA 59.502 59.502 58.670 0.831 RESID 57 (E): CB 30.551 30.551 30.436 0.115 RESID 57 (E): H 8.240 8.240 8.781 -0.541 RESID 58 (S): N 112.478 112.478 112.625 -0.147 RESID 58 (S): HA 5.333 5.333 4.992 0.341 RESID 58 (S): CA 53.261 53.261 54.102 -0.841 RESID 58 (S): CB 64.505 64.505 64.771 -0.266 RESID 58 (S): H 9.461 9.461 7.662 1.799 RESID 59 (P): HA 4.148 4.148 4.507 -0.359 RESID 59 (P): CA 65.069 65.069 64.138 0.931 RESID 59 (P): CB 32.402 32.402 31.973 0.429 RESID 60 (A): N 120.882 120.882 120.555 0.327 RESID 60 (A): HA 4.098 4.098 4.422 -0.324 RESID 60 (A): CA 55.355 55.355 53.058 2.297 RESID 60 (A): CB 18.413 18.413 19.662 -1.249 RESID 60 (A): H 7.957 7.957 7.651 0.306 RESID 61 (D): N 120.196 120.196 120.405 -0.209 RESID 61 (D): HA 4.304 4.304 4.487 -0.183 RESID 61 (D): CA 56.972 56.972 57.093 -0.121 RESID 61 (D): CB 40.288 40.288 40.526 -0.238 RESID 61 (D): H 7.157 7.157 7.734 -0.577 RESID 62 (A): N 119.636 119.636 121.270 -1.634 RESID 62 (A): HA 3.267 3.267 2.711 0.556 RESID 62 (A): CA 54.367 54.367 54.368 -0.001 RESID 62 (A): CB 19.004 19.004 18.140 0.864 RESID 62 (A): H 6.901 6.901 7.383 -0.482 RESID 63 (K): N 117.322 117.322 117.953 -0.631 RESID 63 (K): HA 3.975 3.975 3.875 0.100 RESID 63 (K): CA 59.638 59.638 59.719 -0.082 RESID 63 (K): CB 32.046 32.046 32.093 -0.047 RESID 63 (K): H 7.605 7.605 7.815 -0.210 RESID 64 (D): N 120.944 120.944 118.242 2.702 RESID 64 (D): HA 4.364 4.364 4.382 -0.018 RESID 64 (D): CA 57.495 57.495 56.486 1.010 RESID 64 (D): CB 40.504 40.504 40.905 -0.401 RESID 64 (D): H 7.488 7.488 7.701 -0.213 RESID 65 (A): N 122.197 122.197 120.657 1.540 RESID 65 (A): HA 2.353 2.353 2.679 -0.326 RESID 65 (A): CA 54.483 54.483 54.222 0.261 RESID 65 (A): CB 19.852 19.852 18.997 0.855 RESID 65 (A): H 7.806 7.806 7.180 0.626 RESID 66 (A): N 118.722 118.722 118.817 -0.095 RESID 66 (A): HA 3.859 3.859 4.061 -0.202 RESID 66 (A): CA 55.381 55.381 53.716 1.665 RESID 66 (A): CB 17.814 17.814 18.544 -0.730 RESID 66 (A): H 8.247 8.247 7.905 0.342 RESID 67 (R): N 116.529 116.529 115.799 0.730 RESID 67 (R): HA 4.106 4.106 4.314 -0.208 RESID 67 (R): CA 58.934 58.934 56.747 2.187 RESID 67 (R): CB 30.152 30.152 30.497 -0.345 RESID 67 (R): H 7.803 7.803 7.434 0.369 RESID 68 (D): N 116.394 116.394 119.187 -2.793 RESID 68 (D): HA 4.732 4.732 4.658 0.074 RESID 68 (D): CB 42.683 42.683 42.918 -0.235 RESID 68 (D): H 7.800 7.800 8.215 -0.415 RESID 69 (M): N 111.832 111.832 117.348 -5.516 RESID 69 (M): HA 4.902 4.902 4.400 0.502 RESID 69 (M): CA 53.703 53.703 55.061 -1.358 RESID 69 (M): CB 32.130 32.130 32.456 -0.326 RESID 69 (M): H 8.203 8.203 8.078 0.125 RESID 70 (N): N 116.507 116.507 117.957 -1.450 RESID 70 (N): HA 4.459 4.459 4.569 -0.110 RESID 70 (N): CA 56.973 56.973 54.728 2.245 RESID 70 (N): CB 38.772 38.772 38.172 0.600 RESID 70 (N): H 7.724 7.724 7.656 0.068 RESID 71 (G): N 117.038 117.038 112.919 4.119 RESID 71 (G): CA 45.945 45.945 45.202 0.743 RESID 71 (G): H 9.065 9.065 8.387 0.678 RESID 72 (K): N 120.950 120.950 120.367 0.583 RESID 72 (K): HA 4.435 4.435 4.553 -0.118 RESID 72 (K): CA 55.424 55.424 55.278 0.146 RESID 72 (K): CB 33.056 33.056 34.383 -1.327 RESID 72 (K): H 7.949 7.949 7.633 0.316 RESID 73 (S): N 112.847 112.847 113.799 -0.952 RESID 73 (S): HA 5.076 5.076 5.034 0.042 RESID 73 (S): CA 57.821 57.821 57.149 0.672 RESID 73 (S): CB 64.481 64.481 64.630 -0.149 RESID 73 (S): H 8.078 8.078 8.365 -0.287 RESID 74 (L): N 127.515 127.515 125.937 1.578 RESID 74 (L): HA 4.591 4.591 4.582 0.009 RESID 74 (L): CA 54.810 54.810 56.412 -1.602 RESID 74 (L): CB 44.722 44.722 42.907 1.815 RESID 74 (L): H 9.069 9.069 8.506 0.563 RESID 75 (D): N 128.803 128.803 115.516 13.287 RESID 75 (D): HA 4.341 4.341 4.740 -0.399 RESID 75 (D): CA 55.686 55.686 53.865 1.821 RESID 75 (D): CB 39.429 39.429 42.697 -3.268 RESID 75 (D): H 9.565 9.565 8.278 1.287 RESID 76 (G): N 101.959 101.959 106.957 -4.998 RESID 76 (G): CA 45.659 45.659 45.505 0.154 RESID 76 (G): H 8.447 8.447 7.660 0.787 RESID 77 (K): N 120.026 120.026 120.520 -0.494 RESID 77 (K): HA 4.712 4.712 4.691 0.021 RESID 77 (K): CB 34.902 34.902 34.142 0.760 RESID 77 (K): H 7.417 7.417 7.919 -0.502 RESID 78 (A): N 125.190 125.190 127.229 -2.039 RESID 78 (A): HA 4.537 4.537 4.723 -0.186 RESID 78 (A): CA 51.602 51.602 51.876 -0.274 RESID 78 (A): CB 18.228 18.228 19.439 -1.211 RESID 78 (A): H 8.304 8.304 8.714 -0.410 RESID 79 (I): N 119.566 119.566 116.445 3.121 RESID 79 (I): HA 4.843 4.843 5.204 -0.361 RESID 79 (I): CA 60.777 60.777 58.724 2.053 RESID 79 (I): CB 40.554 40.554 41.868 -1.314 RESID 79 (I): H 8.293 8.293 9.050 -0.757 RESID 80 (K): N 123.948 123.948 121.092 2.856 RESID 80 (K): HA 5.003 5.003 5.074 -0.071 RESID 80 (K): CA 54.328 54.328 54.334 -0.006 RESID 80 (K): CB 34.970 34.970 36.402 -1.432 RESID 80 (K): H 8.552 8.552 8.816 -0.264 RESID 81 (V): N 123.950 123.950 124.555 -0.605 RESID 81 (V): HA 5.300 5.300 5.236 0.064 RESID 81 (V): CA 61.023 61.023 60.902 0.121 RESID 81 (V): CB 34.701 34.701 34.437 0.265 RESID 81 (V): H 8.753 8.753 8.290 0.463 RESID 82 (E): N 123.264 123.264 125.764 -2.500 RESID 82 (E): HA 4.753 4.753 4.573 0.180 RESID 82 (E): CB 34.973 34.973 33.972 1.001 RESID 82 (E): H 9.060 9.060 8.236 0.824 RESID 83 (Q): N 121.972 121.972 122.988 -1.016 RESID 83 (Q): HA 4.338 4.338 4.596 -0.258 RESID 83 (Q): CA 57.364 57.364 56.434 0.930 RESID 83 (Q): CB 28.986 28.986 28.913 0.073 RESID 83 (Q): H 8.790 8.790 8.482 0.308 RESID 84 (A): N 129.351 129.351 130.012 -0.661 RESID 84 (A): HA 5.276 5.276 4.711 0.565 RESID 84 (A): CA 52.862 52.862 52.086 0.776 RESID 84 (A): CB 19.761 19.761 20.308 -0.548 RESID 84 (A): H 9.051 9.051 8.572 0.479 RESID 85 (T): HA 4.767 4.767 5.110 -0.343 RESID 85 (T): CB 70.557 70.557 71.418 -0.861 RESID 86 (K): N 120.733 120.733 122.005 -1.272 RESID 86 (K): HA 4.460 4.460 4.272 0.188 RESID 86 (K): CB 32.313 32.313 31.725 0.588 RESID 86 (K): H 8.517 8.517 8.056 0.461 RESID 87 (P): HA 4.433 4.433 4.439 -0.006 RESID 87 (P): CA 63.096 63.096 62.607 0.489 RESID 87 (P): CB 32.118 32.118 32.114 0.004 RESID 88 (S): N 117.293 117.293 115.449 1.844 RESID 88 (S): HA 4.262 4.262 4.325 -0.063 RESID 88 (S): CA 59.204 59.204 59.974 -0.770 RESID 88 (S): CB 63.891 63.891 63.188 0.703 RESID 88 (S): H 8.508 8.508 8.511 -0.003 RESID 89 (F): N 120.710 120.710 116.869 3.841 RESID 89 (F): HA 4.643 4.643 4.909 -0.266 RESID 89 (F): CA 57.469 57.469 56.461 1.008 RESID 89 (F): CB 39.240 39.240 38.411 0.829 RESID 89 (F): H 7.930 7.930 7.378 0.552 RESID 90 (E): N 121.794 121.794 120.204 1.590 RESID 90 (E): HA 4.287 4.287 4.528 -0.241 RESID 90 (E): CA 56.701 56.701 54.794 1.907 RESID 90 (E): CB 30.383 30.383 32.868 -2.485 RESID 90 (E): H 8.099 8.099 7.315 0.784 RESID 91 (S): N 116.607 116.607 116.246 0.361 RESID 91 (S): HA 4.419 4.419 4.633 -0.214 RESID 91 (S): CA 59.090 59.090 57.761 1.329 RESID 91 (S): CB 64.011 64.011 63.222 0.789 RESID 91 (S): H 8.194 8.194 8.597 -0.403 RESID 92 (G): N 110.531 110.531 109.729 0.802 RESID 92 (G): CA 45.493 45.493 45.531 -0.038 RESID 92 (G): H 8.395 8.395 8.219 0.176 RESID 93 (R): N 120.515 120.515 117.177 3.338 RESID 93 (R): HA 4.398 4.398 4.211 0.187 RESID 93 (R): CA 56.203 56.203 56.399 -0.196 RESID 93 (R): CB 31.056 31.056 30.304 0.752 RESID 93 (R): H 8.046 8.046 8.339 -0.293 RESID 94 (R): N 123.050 123.050 119.548 3.502 RESID 94 (R): HA 4.408 4.408 4.568 -0.160 RESID 94 (R): CB 31.051 31.051 32.760 -1.709 RESID 94 (R): H 8.403 8.403 7.825 0.578 N HA C CA CB H RESID 3 (E): 3.826 0.106 ----- -0.490 1.282 0.993 RESID 4 (A): -3.444 -0.458 ----- 3.192 -0.473 0.060 RESID 5 (D): -7.698 0.194 ----- ----- 2.741 -0.134 RESID 7 (P): ----- 0.419 ----- 0.313 0.177 ----- RESID 8 (G): 0.441 ----- ----- 0.383 ----- 0.392 RESID 9 (K): -1.996 -0.294 ----- 0.537 0.854 0.542 RESID 10 (L): 0.610 -0.263 ----- 0.269 -1.069 0.408 RESID 11 (F): -0.437 -0.342 ----- 1.177 -0.890 0.013 RESID 12 (I): 0.319 0.110 ----- ----- 2.294 -0.100 RESID 13 (G): 0.500 ----- ----- 0.237 ----- 1.382 RESID 14 (G): -4.571 ----- ----- 0.993 ----- -0.625 RESID 15 (L): -4.264 -0.071 ----- -0.436 1.065 -0.066 RESID 16 (N): 3.020 -0.108 ----- ----- -1.204 1.046 RESID 17 (T): 9.812 -0.334 ----- 1.659 -0.510 0.186 RESID 18 (E): 0.051 -0.155 ----- 0.861 0.115 0.542 RESID 19 (T): 0.495 -0.230 ----- 1.420 -1.091 0.043 RESID 20 (N): 3.806 -0.064 ----- -0.907 -0.932 -0.290 RESID 21 (E): -3.041 -0.285 ----- 1.628 -0.692 1.510 RESID 22 (K): -0.294 0.044 ----- 0.204 -0.231 -0.453 RESID 23 (A): 2.064 0.049 ----- 0.509 0.527 0.414 RESID 24 (L): -2.353 -0.172 ----- 0.921 0.079 0.492 RESID 25 (E): 0.880 -0.307 ----- 1.237 0.157 -0.145 RESID 26 (A): -0.023 -0.068 ----- 0.568 -0.451 0.482 RESID 27 (V): -0.430 -0.046 ----- 1.229 0.240 0.261 RESID 28 (F): -2.970 -0.331 ----- 2.948 -0.986 0.792 RESID 29 (G): 1.176 ----- ----- 0.842 ----- 0.644 RESID 30 (K): -1.504 0.019 ----- 0.456 0.239 -0.679 RESID 31 (Y): -1.292 -0.499 ----- 1.277 -2.090 0.181 RESID 32 (G): -0.085 ----- ----- -0.858 ----- -0.103 RESID 33 (R): -4.039 -0.145 ----- 1.989 -0.350 -0.202 RESID 34 (I): 2.278 0.071 ----- -1.690 1.336 0.332 RESID 35 (V): -0.897 -0.015 ----- -0.184 0.097 -0.073 RESID 36 (E): -0.236 0.009 ----- 0.900 1.158 -0.412 RESID 37 (V): 3.010 0.070 ----- 0.995 -0.888 0.069 RESID 38 (L): 3.753 -0.026 ----- -0.286 -1.064 0.112 RESID 39 (L): 5.748 -0.077 ----- -0.472 -0.730 0.705 RESID 40 (M): 0.604 -0.124 ----- 1.274 -2.993 -0.266 RESID 41 (K): 1.384 0.005 ----- 0.321 0.757 0.099 RESID 42 (D): 2.504 0.084 ----- ----- -0.214 0.089 RESID 43 (R): 4.529 -0.074 ----- 1.006 -0.188 0.364 RESID 44 (E): -1.027 -0.018 ----- 1.218 0.000 -0.060 RESID 45 (T): -0.684 -0.063 ----- 0.840 0.747 0.651 RESID 46 (N): 0.249 0.019 ----- 0.008 0.850 0.260 RESID 47 (K): -1.536 0.015 ----- 0.653 0.454 0.242 RESID 48 (S): -2.997 -0.119 ----- -1.111 1.219 0.321 RESID 49 (R): -1.863 0.122 ----- 0.086 1.845 0.311 RESID 50 (G): -0.236 ----- ----- 0.592 ----- 0.535 RESID 51 (F): -3.410 -0.337 ----- 1.043 -0.228 -0.365 RESID 52 (A): 1.279 0.349 ----- -1.441 3.878 1.345 RESID 53 (F): -1.676 -0.031 ----- -0.448 -1.592 0.804 RESID 54 (V): 5.922 -0.046 ----- ----- 0.152 0.211 RESID 55 (T): -0.849 -0.189 ----- 0.676 -0.513 -0.009 RESID 56 (F): 2.630 -0.070 ----- 1.109 0.262 -0.453 RESID 57 (E): 0.232 -0.264 ----- 0.831 0.115 -0.541 RESID 58 (S): -0.147 0.341 ----- -0.841 -0.266 1.799 RESID 59 (P): ----- -0.359 ----- 0.931 0.429 ----- RESID 60 (A): 0.327 -0.324 ----- 2.297 -1.249 0.306 RESID 61 (D): -0.209 -0.183 ----- -0.121 -0.238 -0.577 RESID 62 (A): -1.634 0.556 ----- -0.001 0.864 -0.482 RESID 63 (K): -0.631 0.100 ----- -0.082 -0.047 -0.210 RESID 64 (D): 2.702 -0.018 ----- 1.010 -0.401 -0.213 RESID 65 (A): 1.540 -0.326 ----- 0.261 0.855 0.626 RESID 66 (A): -0.095 -0.202 ----- 1.665 -0.730 0.342 RESID 67 (R): 0.730 -0.208 ----- 2.187 -0.345 0.369 RESID 68 (D): -2.793 0.074 ----- ----- -0.235 -0.415 RESID 69 (M): -5.516 0.502 ----- -1.358 -0.326 0.125 RESID 70 (N): -1.450 -0.110 ----- 2.245 0.600 0.068 RESID 71 (G): 4.119 ----- ----- 0.743 ----- 0.678 RESID 72 (K): 0.583 -0.118 ----- 0.146 -1.327 0.316 RESID 73 (S): -0.952 0.042 ----- 0.672 -0.149 -0.287 RESID 74 (L): 1.578 0.009 ----- -1.602 1.815 0.563 RESID 75 (D): 13.287 -0.399 ----- 1.821 -3.268 1.287 RESID 76 (G): -4.998 ----- ----- 0.154 ----- 0.787 RESID 77 (K): -0.494 0.021 ----- ----- 0.760 -0.502 RESID 78 (A): -2.039 -0.186 ----- -0.274 -1.211 -0.410 RESID 79 (I): 3.121 -0.361 ----- 2.053 -1.314 -0.757 RESID 80 (K): 2.856 -0.071 ----- -0.006 -1.432 -0.264 RESID 81 (V): -0.605 0.064 ----- 0.121 0.265 0.463 RESID 82 (E): -2.500 0.180 ----- ----- 1.001 0.824 RESID 83 (Q): -1.016 -0.258 ----- 0.930 0.073 0.308 RESID 84 (A): -0.661 0.565 ----- 0.776 -0.548 0.479 RESID 85 (T): ----- -0.343 ----- ----- -0.861 ----- RESID 86 (K): -1.272 0.188 ----- ----- 0.588 0.461 RESID 87 (P): ----- -0.006 ----- 0.489 0.004 ----- RESID 88 (S): 1.844 -0.063 ----- -0.770 0.703 -0.003 RESID 89 (F): 3.841 -0.266 ----- 1.008 0.829 0.552 RESID 90 (E): 1.590 -0.241 ----- 1.907 -2.485 0.784 RESID 91 (S): 0.361 -0.214 ----- 1.329 0.789 -0.403 RESID 92 (G): 0.802 ----- ----- -0.038 ----- 0.176 RESID 93 (R): 3.338 0.187 ----- -0.196 0.752 -0.293 RESID 94 (R): 3.502 -0.160 ----- ----- -1.709 0.578 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 88 Average Difference: -0.303 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 100 Average Difference: 0.013 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 81 Average Difference: -0.553 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 83 Average Difference: 0.042 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 88 Average Difference: -0.213 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 121.696 -0.985 RESID 2 (V): HA 4.240 4.240 4.103 0.137 RESID 2 (V): CA 61.832 61.832 63.284 -1.452 RESID 2 (V): CB 33.321 33.321 32.222 1.099 RESID 2 (V): H 8.063 8.063 8.097 -0.034 RESID 3 (E): N 124.381 124.381 121.509 2.872 RESID 3 (E): HA 4.432 4.432 4.321 0.111 RESID 3 (E): CA 55.660 55.660 55.907 -0.247 RESID 3 (E): CB 31.558 31.558 30.972 0.586 RESID 3 (E): H 8.589 8.589 8.007 0.582 RESID 4 (A): N 124.910 124.910 126.605 -1.695 RESID 4 (A): HA 4.284 4.284 4.738 -0.454 RESID 4 (A): CA 53.537 53.537 50.908 2.629 RESID 4 (A): CB 19.535 19.535 20.727 -1.192 RESID 4 (A): H 8.442 8.442 8.384 0.058 RESID 5 (D): N 119.622 119.622 124.580 -4.958 RESID 5 (D): HA 4.643 4.643 4.592 0.051 RESID 5 (D): CB 42.674 42.674 42.404 0.270 RESID 5 (D): H 8.363 8.363 8.149 0.214 RESID 7 (P): HA 4.651 4.651 4.298 0.353 RESID 7 (P): CA 64.065 64.065 64.038 0.027 RESID 7 (P): CB 31.924 31.924 31.700 0.224 RESID 8 (G): N 110.020 110.020 111.501 -1.481 RESID 8 (G): CA 45.373 45.373 44.998 0.375 RESID 8 (G): H 8.879 8.879 8.332 0.547 RESID 9 (K): N 121.894 121.894 123.790 -1.896 RESID 9 (K): HA 5.137 5.137 5.327 -0.190 RESID 9 (K): CA 56.028 56.028 55.608 0.420 RESID 9 (K): CB 35.188 35.188 34.271 0.917 RESID 9 (K): H 8.011 8.011 7.936 0.075 RESID 10 (L): N 127.289 127.289 126.562 0.727 RESID 10 (L): HA 4.980 4.980 5.351 -0.371 RESID 10 (L): CA 53.494 53.494 53.077 0.417 RESID 10 (L): CB 44.494 44.494 45.722 -1.228 RESID 10 (L): H 9.536 9.536 9.109 0.427 RESID 11 (F): N 123.068 123.068 123.000 0.068 RESID 11 (F): HA 4.418 4.418 4.764 -0.346 RESID 11 (F): CA 57.168 57.168 55.748 1.420 RESID 11 (F): CB 41.206 41.206 42.227 -1.021 RESID 11 (F): H 9.386 9.386 9.307 0.079 RESID 12 (I): N 127.476 127.476 126.990 0.486 RESID 12 (I): HA 4.813 4.813 4.671 0.142 RESID 12 (I): CB 38.791 38.791 36.551 2.240 RESID 12 (I): H 7.949 7.949 8.120 -0.171 RESID 13 (G): N 110.661 110.661 110.122 0.539 RESID 13 (G): CA 43.750 43.750 43.436 0.314 RESID 13 (G): H 8.939 8.939 7.474 1.465 RESID 14 (G): N 107.213 107.213 111.634 -4.421 RESID 14 (G): CA 45.776 45.776 44.785 0.991 RESID 14 (G): H 8.126 8.126 8.669 -0.543 RESID 15 (L): N 115.288 115.288 119.554 -4.266 RESID 15 (L): HA 4.057 4.057 4.121 -0.064 RESID 15 (L): CA 54.639 54.639 55.114 -0.475 RESID 15 (L): CB 43.295 43.295 42.218 1.077 RESID 15 (L): H 7.621 7.621 7.782 -0.161 RESID 16 (N): N 120.674 120.674 118.327 2.347 RESID 16 (N): HA 4.573 4.573 4.663 -0.090 RESID 16 (N): CB 38.631 38.631 40.054 -1.423 RESID 16 (N): H 9.597 9.597 8.231 1.366 RESID 17 (T): N 122.538 122.538 112.811 9.727 RESID 17 (T): HA 3.900 3.900 4.277 -0.377 RESID 17 (T): CA 65.542 65.542 63.975 1.567 RESID 17 (T): CB 68.594 68.594 68.799 -0.205 RESID 17 (T): H 8.807 8.807 8.652 0.155 RESID 18 (E): N 118.149 118.149 119.023 -0.874 RESID 18 (E): HA 4.361 4.361 4.519 -0.158 RESID 18 (E): CA 56.413 56.413 55.860 0.553 RESID 18 (E): CB 29.914 29.914 29.342 0.572 RESID 18 (E): H 8.757 8.757 8.423 0.334 RESID 19 (T): N 119.146 119.146 117.745 1.401 RESID 19 (T): HA 4.088 4.088 4.235 -0.147 RESID 19 (T): CA 64.959 64.959 63.830 1.129 RESID 19 (T): CB 68.536 68.536 69.720 -1.184 RESID 19 (T): H 7.627 7.627 7.360 0.267 RESID 20 (N): N 126.361 126.361 122.656 3.705 RESID 20 (N): HA 4.916 4.916 4.956 -0.040 RESID 20 (N): CA 50.998 50.998 52.015 -1.017 RESID 20 (N): CB 40.354 40.354 41.360 -1.006 RESID 20 (N): H 8.076 8.076 8.337 -0.261 RESID 21 (E): N 118.317 118.317 121.411 -3.094 RESID 21 (E): HA 3.721 3.721 4.022 -0.301 RESID 21 (E): CA 61.820 61.820 60.183 1.637 RESID 21 (E): CB 28.871 28.871 29.564 -0.693 RESID 21 (E): H 10.233 10.233 8.729 1.504 RESID 22 (K): N 118.930 118.930 119.252 -0.322 RESID 22 (K): HA 4.164 4.164 4.116 0.048 RESID 22 (K): CA 58.795 58.795 58.606 0.189 RESID 22 (K): CB 31.727 31.727 31.950 -0.223 RESID 22 (K): H 7.920 7.920 8.402 -0.482 RESID 23 (A): N 123.201 123.201 121.048 2.153 RESID 23 (A): HA 4.323 4.323 4.277 0.046 RESID 23 (A): CA 55.021 55.021 54.481 0.540 RESID 23 (A): CB 19.024 19.024 18.500 0.523 RESID 23 (A): H 7.915 7.915 7.498 0.417 RESID 24 (L): N 116.213 116.213 118.665 -2.452 RESID 24 (L): HA 4.167 4.167 4.316 -0.149 RESID 24 (L): CA 58.095 58.095 57.197 0.898 RESID 24 (L): CB 42.458 42.458 42.402 0.056 RESID 24 (L): H 7.760 7.760 7.268 0.492 RESID 25 (E): N 119.637 119.637 118.754 0.883 RESID 25 (E): HA 3.763 3.763 4.067 -0.304 RESID 25 (E): CA 60.215 60.215 59.013 1.202 RESID 25 (E): CB 29.849 29.849 29.693 0.156 RESID 25 (E): H 8.545 8.545 8.741 -0.196 RESID 26 (A): N 121.001 121.001 120.446 0.555 RESID 26 (A): HA 4.198 4.198 4.238 -0.040 RESID 26 (A): CA 55.081 55.081 54.362 0.719 RESID 26 (A): CB 18.419 18.419 18.917 -0.498 RESID 26 (A): H 7.975 7.975 7.480 0.495 RESID 27 (V): N 115.732 115.732 116.193 -0.461 RESID 27 (V): HA 3.943 3.943 3.948 -0.005 RESID 27 (V): CA 65.247 65.247 64.330 0.917 RESID 27 (V): CB 32.754 32.754 32.790 -0.036 RESID 27 (V): H 7.817 7.817 7.473 0.344 RESID 28 (F): N 115.329 115.329 117.804 -2.475 RESID 28 (F): HA 4.642 4.642 4.985 -0.343 RESID 28 (F): CA 62.702 62.702 59.334 3.368 RESID 28 (F): CB 38.284 38.284 39.429 -1.145 RESID 28 (F): H 8.607 8.607 7.740 0.867 RESID 29 (G): N 108.306 108.306 107.426 0.880 RESID 29 (G): CA 46.405 46.405 45.660 0.745 RESID 29 (G): H 8.425 8.425 7.773 0.652 RESID 30 (K): N 117.374 117.374 118.812 -1.438 RESID 30 (K): HA 4.096 4.096 4.069 0.027 RESID 30 (K): CA 57.893 57.893 57.501 0.392 RESID 30 (K): CB 31.996 31.996 31.741 0.255 RESID 30 (K): H 6.970 6.970 7.733 -0.763 RESID 31 (Y): N 115.689 115.689 117.021 -1.332 RESID 31 (Y): HA 4.295 4.295 4.790 -0.495 RESID 31 (Y): CA 59.813 59.813 58.642 1.171 RESID 31 (Y): CB 38.793 38.793 40.836 -2.043 RESID 31 (Y): H 7.741 7.741 7.596 0.145 RESID 32 (G): N 104.475 104.475 104.505 -0.030 RESID 32 (G): CA 44.596 44.596 45.434 -0.838 RESID 32 (G): H 7.401 7.401 7.512 -0.111 RESID 33 (R): N 116.936 116.936 121.292 -4.356 RESID 33 (R): HA 4.282 4.282 4.325 -0.043 RESID 33 (R): CA 57.903 57.903 56.279 1.624 RESID 33 (R): CB 30.754 30.754 30.917 -0.163 RESID 33 (R): H 8.286 8.286 8.546 -0.260 RESID 34 (I): N 128.703 128.703 126.498 2.205 RESID 34 (I): HA 4.028 4.028 3.946 0.082 RESID 34 (I): CA 60.851 60.851 62.567 -1.716 RESID 34 (I): CB 39.937 39.937 38.590 1.347 RESID 34 (I): H 8.797 8.797 8.423 0.374 RESID 35 (V): N 122.207 122.207 123.368 -1.161 RESID 35 (V): HA 4.277 4.277 4.327 -0.050 RESID 35 (V): CA 62.388 62.388 62.693 -0.305 RESID 35 (V): CB 33.054 33.054 33.217 -0.163 RESID 35 (V): H 8.859 8.859 8.822 0.037 RESID 36 (E): N 118.922 118.922 119.218 -0.296 RESID 36 (E): HA 4.535 4.535 4.531 0.004 RESID 36 (E): CA 56.844 56.844 55.985 0.859 RESID 36 (E): CB 34.132 34.132 32.900 1.232 RESID 36 (E): H 7.228 7.228 7.635 -0.407 RESID 37 (V): N 126.068 126.068 123.086 2.982 RESID 37 (V): HA 4.420 4.420 4.388 0.032 RESID 37 (V): CA 62.410 62.410 61.447 0.963 RESID 37 (V): CB 33.908 33.908 34.837 -0.929 RESID 37 (V): H 8.607 8.607 8.551 0.056 RESID 38 (L): N 129.638 129.638 125.827 3.811 RESID 38 (L): HA 4.792 4.792 4.832 -0.040 RESID 38 (L): CA 53.395 53.395 53.800 -0.405 RESID 38 (L): CB 44.538 44.538 45.552 -1.014 RESID 38 (L): H 9.052 9.052 8.970 0.082 RESID 39 (L): N 128.599 128.599 123.256 5.343 RESID 39 (L): HA 4.400 4.400 4.530 -0.130 RESID 39 (L): CA 53.997 53.997 54.399 -0.402 RESID 39 (L): CB 44.232 44.232 44.576 -0.344 RESID 39 (L): H 9.030 9.030 8.357 0.673 RESID 40 (M): N 125.937 125.937 125.222 0.715 RESID 40 (M): HA 4.595 4.595 4.764 -0.169 RESID 40 (M): CA 54.617 54.617 53.211 1.406 RESID 40 (M): CB 29.778 29.778 32.531 -2.752 RESID 40 (M): H 7.848 7.848 8.142 -0.294 RESID 41 (K): N 122.049 122.049 119.947 2.102 RESID 41 (K): HA 4.911 4.911 4.872 0.039 RESID 41 (K): CA 54.708 54.708 54.505 0.203 RESID 41 (K): CB 36.342 36.342 35.621 0.721 RESID 41 (K): H 8.444 8.444 8.255 0.189 RESID 42 (D): N 123.896 123.896 121.300 2.596 RESID 42 (D): HA 4.685 4.685 4.551 0.134 RESID 42 (D): CB 43.050 43.050 43.201 -0.151 RESID 42 (D): H 8.864 8.864 8.877 -0.013 RESID 43 (R): N 126.892 126.892 120.620 6.272 RESID 43 (R): HA 4.155 4.155 4.444 -0.289 RESID 43 (R): CA 58.790 58.790 57.222 1.568 RESID 43 (R): CB 30.330 30.330 30.883 -0.553 RESID 43 (R): H 8.983 8.983 8.496 0.487 RESID 44 (E): N 117.468 117.468 119.421 -1.953 RESID 44 (E): HA 4.371 4.371 4.444 -0.073 RESID 44 (E): CA 58.683 58.683 57.377 1.306 RESID 44 (E): CB 30.160 30.160 30.959 -0.798 RESID 44 (E): H 8.687 8.687 8.996 -0.309 RESID 45 (T): N 107.088 107.088 109.093 -2.005 RESID 45 (T): HA 4.447 4.447 4.490 -0.043 RESID 45 (T): CA 61.838 61.838 61.600 0.238 RESID 45 (T): CB 71.163 71.163 70.524 0.639 RESID 45 (T): H 8.172 8.172 7.880 0.292 RESID 46 (N): N 117.525 117.525 115.886 1.639 RESID 46 (N): HA 4.496 4.496 4.498 -0.002 RESID 46 (N): CA 55.027 55.027 54.952 0.076 RESID 46 (N): CB 38.541 38.541 37.589 0.952 RESID 46 (N): H 8.389 8.389 8.507 -0.118 RESID 47 (K): N 117.695 117.695 119.387 -1.692 RESID 47 (K): HA 4.457 4.457 4.424 0.033 RESID 47 (K): CA 55.547 55.547 54.875 0.672 RESID 47 (K): CB 34.068 34.068 33.457 0.611 RESID 47 (K): H 7.649 7.649 7.444 0.205 RESID 48 (S): N 116.260 116.260 119.330 -3.070 RESID 48 (S): HA 4.384 4.384 4.439 -0.055 RESID 48 (S): CA 58.462 58.462 59.712 -1.250 RESID 48 (S): CB 64.621 64.621 63.412 1.209 RESID 48 (S): H 8.787 8.787 8.886 -0.099 RESID 49 (R): N 124.026 124.026 124.927 -0.901 RESID 49 (R): HA 4.459 4.459 4.298 0.161 RESID 49 (R): CA 56.741 56.741 56.389 0.352 RESID 49 (R): CB 31.900 31.900 30.217 1.683 RESID 49 (R): H 9.079 9.079 8.725 0.354 RESID 50 (G): N 106.539 106.539 106.687 -0.148 RESID 50 (G): CA 45.848 45.848 45.373 0.475 RESID 50 (G): H 9.178 9.178 8.616 0.562 RESID 51 (F): N 112.056 112.056 114.941 -2.885 RESID 51 (F): HA 5.296 5.296 5.640 -0.344 RESID 51 (F): CA 55.113 55.113 54.189 0.924 RESID 51 (F): CB 41.402 41.402 41.682 -0.280 RESID 51 (F): H 7.004 7.004 7.214 -0.210 RESID 52 (A): N 120.974 120.974 119.885 1.089 RESID 52 (A): HA 4.839 4.839 4.898 -0.059 RESID 52 (A): CA 49.666 49.666 51.074 -1.408 RESID 52 (A): CB 25.592 25.592 22.024 3.567 RESID 52 (A): H 8.832 8.832 7.614 1.218 RESID 53 (F): N 113.680 113.680 114.998 -1.318 RESID 53 (F): HA 5.673 5.673 5.711 -0.038 RESID 53 (F): CA 56.140 56.140 56.869 -0.729 RESID 53 (F): CB 42.661 42.661 44.261 -1.600 RESID 53 (F): H 8.710 8.710 7.991 0.719 RESID 54 (V): N 124.889 124.889 119.768 5.121 RESID 54 (V): HA 4.680 4.680 4.699 -0.019 RESID 54 (V): CB 35.343 35.343 35.928 -0.585 RESID 54 (V): H 8.800 8.800 8.560 0.240 RESID 55 (T): N 123.052 123.052 126.067 -3.015 RESID 55 (T): HA 5.159 5.159 5.258 -0.099 RESID 55 (T): CA 61.912 61.912 61.502 0.410 RESID 55 (T): CB 69.698 69.698 69.941 -0.242 RESID 55 (T): H 8.943 8.943 8.989 -0.046 RESID 56 (F): N 128.514 128.514 126.121 2.393 RESID 56 (F): HA 4.815 4.815 4.881 -0.066 RESID 56 (F): CA 58.294 58.294 57.364 0.930 RESID 56 (F): CB 40.666 40.666 40.380 0.286 RESID 56 (F): H 8.917 8.917 9.425 -0.508 RESID 57 (E): N 121.809 121.809 121.728 0.081 RESID 57 (E): HA 3.952 3.952 4.246 -0.294 RESID 57 (E): CA 59.502 59.502 58.359 1.143 RESID 57 (E): CB 30.551 30.551 30.502 0.049 RESID 57 (E): H 8.240 8.240 8.672 -0.432 RESID 58 (S): N 112.478 112.478 112.959 -0.481 RESID 58 (S): HA 5.333 5.333 5.008 0.325 RESID 58 (S): CA 53.261 53.261 54.211 -0.950 RESID 58 (S): CB 64.505 64.505 64.679 -0.174 RESID 58 (S): H 9.461 9.461 7.639 1.822 RESID 59 (P): HA 4.148 4.148 4.582 -0.434 RESID 59 (P): CA 65.069 65.069 63.920 1.149 RESID 59 (P): CB 32.402 32.402 31.932 0.470 RESID 60 (A): N 120.882 120.882 121.114 -0.232 RESID 60 (A): HA 4.098 4.098 4.430 -0.332 RESID 60 (A): CA 55.355 55.355 53.001 2.354 RESID 60 (A): CB 18.413 18.413 19.619 -1.206 RESID 60 (A): H 7.957 7.957 7.589 0.368 RESID 61 (D): N 120.196 120.196 120.425 -0.229 RESID 61 (D): HA 4.304 4.304 4.480 -0.176 RESID 61 (D): CA 56.972 56.972 57.119 -0.147 RESID 61 (D): CB 40.288 40.288 40.503 -0.215 RESID 61 (D): H 7.157 7.157 7.775 -0.618 RESID 62 (A): N 119.636 119.636 121.170 -1.534 RESID 62 (A): HA 3.267 3.267 2.665 0.602 RESID 62 (A): CA 54.367 54.367 54.449 -0.082 RESID 62 (A): CB 19.004 19.004 18.167 0.837 RESID 62 (A): H 6.901 6.901 7.280 -0.379 RESID 63 (K): N 117.322 117.322 118.514 -1.192 RESID 63 (K): HA 3.975 3.975 3.856 0.119 RESID 63 (K): CA 59.638 59.638 59.399 0.239 RESID 63 (K): CB 32.046 32.046 32.144 -0.098 RESID 63 (K): H 7.605 7.605 7.735 -0.130 RESID 64 (D): N 120.944 120.944 118.138 2.806 RESID 64 (D): HA 4.364 4.364 4.386 -0.022 RESID 64 (D): CA 57.495 57.495 56.513 0.982 RESID 64 (D): CB 40.504 40.504 40.933 -0.429 RESID 64 (D): H 7.488 7.488 7.711 -0.223 RESID 65 (A): N 122.197 122.197 120.503 1.694 RESID 65 (A): HA 2.353 2.353 2.824 -0.471 RESID 65 (A): CA 54.483 54.483 54.161 0.322 RESID 65 (A): CB 19.852 19.852 19.024 0.828 RESID 65 (A): H 7.806 7.806 7.119 0.687 RESID 66 (A): N 118.722 118.722 118.833 -0.111 RESID 66 (A): HA 3.859 3.859 4.087 -0.228 RESID 66 (A): CA 55.381 55.381 53.660 1.721 RESID 66 (A): CB 17.814 17.814 18.493 -0.679 RESID 66 (A): H 8.247 8.247 7.810 0.437 RESID 67 (R): N 116.529 116.529 115.323 1.206 RESID 67 (R): HA 4.106 4.106 4.339 -0.233 RESID 67 (R): CA 58.934 58.934 56.804 2.130 RESID 67 (R): CB 30.152 30.152 30.663 -0.511 RESID 67 (R): H 7.803 7.803 7.433 0.370 RESID 68 (D): N 116.394 116.394 119.070 -2.676 RESID 68 (D): HA 4.732 4.732 4.741 -0.009 RESID 68 (D): CB 42.683 42.683 43.276 -0.593 RESID 68 (D): H 7.800 7.800 7.907 -0.107 RESID 69 (M): N 111.832 111.832 117.063 -5.231 RESID 69 (M): HA 4.902 4.902 4.443 0.459 RESID 69 (M): CA 53.703 53.703 54.901 -1.198 RESID 69 (M): CB 32.130 32.130 32.234 -0.104 RESID 69 (M): H 8.203 8.203 8.092 0.111 RESID 70 (N): N 116.507 116.507 117.593 -1.086 RESID 70 (N): HA 4.459 4.459 4.512 -0.053 RESID 70 (N): CA 56.973 56.973 54.073 2.900 RESID 70 (N): CB 38.772 38.772 38.751 0.021 RESID 70 (N): H 7.724 7.724 7.628 0.096 RESID 71 (G): N 117.038 117.038 113.551 3.487 RESID 71 (G): CA 45.945 45.945 45.851 0.094 RESID 71 (G): H 9.065 9.065 8.263 0.802 RESID 72 (K): N 120.950 120.950 120.603 0.347 RESID 72 (K): HA 4.435 4.435 4.570 -0.135 RESID 72 (K): CA 55.424 55.424 54.834 0.590 RESID 72 (K): CB 33.056 33.056 33.620 -0.564 RESID 72 (K): H 7.949 7.949 7.595 0.354 RESID 73 (S): N 112.847 112.847 113.277 -0.430 RESID 73 (S): HA 5.076 5.076 5.144 -0.068 RESID 73 (S): CA 57.821 57.821 56.643 1.178 RESID 73 (S): CB 64.481 64.481 64.918 -0.437 RESID 73 (S): H 8.078 8.078 8.388 -0.310 RESID 74 (L): N 127.515 127.515 124.245 3.270 RESID 74 (L): HA 4.591 4.591 4.722 -0.131 RESID 74 (L): CA 54.810 54.810 53.685 1.125 RESID 74 (L): CB 44.722 44.722 45.116 -0.394 RESID 74 (L): H 9.069 9.069 8.768 0.301 RESID 75 (D): N 128.803 128.803 124.382 4.421 RESID 75 (D): HA 4.341 4.341 4.247 0.094 RESID 75 (D): CA 55.686 55.686 56.181 -0.495 RESID 75 (D): CB 39.429 39.429 40.895 -1.466 RESID 75 (D): H 9.565 9.565 9.183 0.382 RESID 76 (G): N 101.959 101.959 104.580 -2.621 RESID 76 (G): CA 45.659 45.659 44.927 0.732 RESID 76 (G): H 8.447 8.447 8.104 0.343 RESID 77 (K): N 120.026 120.026 122.273 -2.247 RESID 77 (K): HA 4.712 4.712 4.747 -0.035 RESID 77 (K): CB 34.902 34.902 34.568 0.334 RESID 77 (K): H 7.417 7.417 8.135 -0.718 RESID 78 (A): N 125.190 125.190 127.268 -2.078 RESID 78 (A): HA 4.537 4.537 4.847 -0.310 RESID 78 (A): CA 51.602 51.602 52.056 -0.454 RESID 78 (A): CB 18.228 18.228 19.449 -1.221 RESID 78 (A): H 8.304 8.304 8.691 -0.387 RESID 79 (I): N 119.566 119.566 115.877 3.689 RESID 79 (I): HA 4.843 4.843 5.253 -0.410 RESID 79 (I): CA 60.777 60.777 58.764 2.013 RESID 79 (I): CB 40.554 40.554 42.132 -1.578 RESID 79 (I): H 8.293 8.293 8.771 -0.478 RESID 80 (K): N 123.948 123.948 120.502 3.446 RESID 80 (K): HA 5.003 5.003 5.065 -0.062 RESID 80 (K): CA 54.328 54.328 54.200 0.128 RESID 80 (K): CB 34.970 34.970 36.420 -1.450 RESID 80 (K): H 8.552 8.552 8.682 -0.130 RESID 81 (V): N 123.950 123.950 124.910 -0.960 RESID 81 (V): HA 5.300 5.300 5.199 0.101 RESID 81 (V): CA 61.023 61.023 60.840 0.183 RESID 81 (V): CB 34.701 34.701 34.624 0.077 RESID 81 (V): H 8.753 8.753 8.668 0.085 RESID 82 (E): N 123.264 123.264 124.224 -0.960 RESID 82 (E): HA 4.753 4.753 4.660 0.093 RESID 82 (E): CB 34.973 34.973 33.621 1.352 RESID 82 (E): H 9.060 9.060 8.346 0.714 RESID 83 (Q): N 121.972 121.972 122.399 -0.427 RESID 83 (Q): HA 4.338 4.338 4.542 -0.204 RESID 83 (Q): CA 57.364 57.364 56.571 0.793 RESID 83 (Q): CB 28.986 28.986 28.967 0.019 RESID 83 (Q): H 8.790 8.790 8.448 0.342 RESID 84 (A): N 129.351 129.351 130.076 -0.725 RESID 84 (A): HA 5.276 5.276 4.642 0.634 RESID 84 (A): CA 52.862 52.862 52.293 0.569 RESID 84 (A): CB 19.761 19.761 20.802 -1.041 RESID 84 (A): H 9.051 9.051 8.454 0.597 RESID 85 (T): HA 4.767 4.767 4.666 0.101 RESID 85 (T): CB 70.557 70.557 71.240 -0.683 RESID 86 (K): N 120.733 120.733 121.491 -0.758 RESID 86 (K): HA 4.460 4.460 4.409 0.051 RESID 86 (K): CB 32.313 32.313 31.802 0.511 RESID 86 (K): H 8.517 8.517 8.483 0.034 RESID 87 (P): HA 4.433 4.433 4.513 -0.080 RESID 87 (P): CA 63.096 63.096 62.375 0.721 RESID 87 (P): CB 32.118 32.118 32.455 -0.337 RESID 88 (S): N 117.293 117.293 114.351 2.942 RESID 88 (S): HA 4.262 4.262 4.389 -0.127 RESID 88 (S): CA 59.204 59.204 59.732 -0.528 RESID 88 (S): CB 63.891 63.891 62.905 0.986 RESID 88 (S): H 8.508 8.508 8.757 -0.249 RESID 89 (F): N 120.710 120.710 118.518 2.192 RESID 89 (F): HA 4.643 4.643 4.987 -0.344 RESID 89 (F): CA 57.469 57.469 55.585 1.884 RESID 89 (F): CB 39.240 39.240 38.349 0.891 RESID 89 (F): H 7.930 7.930 7.930 0.000 RESID 90 (E): N 121.794 121.794 121.068 0.726 RESID 90 (E): HA 4.287 4.287 4.432 -0.145 RESID 90 (E): CA 56.701 56.701 55.056 1.645 RESID 90 (E): CB 30.383 30.383 31.758 -1.375 RESID 90 (E): H 8.099 8.099 7.421 0.678 RESID 91 (S): N 116.607 116.607 119.316 -2.709 RESID 91 (S): HA 4.419 4.419 4.479 -0.060 RESID 91 (S): CA 59.090 59.090 58.434 0.656 RESID 91 (S): CB 64.011 64.011 63.076 0.935 RESID 91 (S): H 8.194 8.194 8.753 -0.559 RESID 92 (G): N 110.531 110.531 109.288 1.243 RESID 92 (G): CA 45.493 45.493 45.478 0.015 RESID 92 (G): H 8.395 8.395 8.585 -0.190 RESID 93 (R): N 120.515 120.515 117.726 2.789 RESID 93 (R): HA 4.398 4.398 4.244 0.154 RESID 93 (R): CA 56.203 56.203 56.652 -0.449 RESID 93 (R): CB 31.056 31.056 29.887 1.169 RESID 93 (R): H 8.046 8.046 7.930 0.116 RESID 94 (R): N 123.050 123.050 118.837 4.213 RESID 94 (R): HA 4.408 4.408 4.540 -0.132 RESID 94 (R): CB 31.051 31.051 31.576 -0.525 RESID 94 (R): H 8.403 8.403 7.625 0.778 N HA C CA CB H RESID 3 (E): 2.872 0.111 ----- -0.247 0.586 0.582 RESID 4 (A): -1.695 -0.454 ----- 2.629 -1.192 0.058 RESID 5 (D): -4.958 0.051 ----- ----- 0.270 0.214 RESID 7 (P): ----- 0.353 ----- 0.027 0.224 ----- RESID 8 (G): -1.481 ----- ----- 0.375 ----- 0.547 RESID 9 (K): -1.896 -0.190 ----- 0.420 0.917 0.075 RESID 10 (L): 0.727 -0.371 ----- 0.417 -1.228 0.427 RESID 11 (F): 0.068 -0.346 ----- 1.420 -1.021 0.079 RESID 12 (I): 0.486 0.142 ----- ----- 2.240 -0.171 RESID 13 (G): 0.539 ----- ----- 0.314 ----- 1.465 RESID 14 (G): -4.421 ----- ----- 0.991 ----- -0.543 RESID 15 (L): -4.266 -0.064 ----- -0.475 1.077 -0.161 RESID 16 (N): 2.347 -0.090 ----- ----- -1.423 1.366 RESID 17 (T): 9.727 -0.377 ----- 1.567 -0.205 0.155 RESID 18 (E): -0.874 -0.158 ----- 0.553 0.572 0.334 RESID 19 (T): 1.401 -0.147 ----- 1.129 -1.184 0.267 RESID 20 (N): 3.705 -0.040 ----- -1.017 -1.006 -0.261 RESID 21 (E): -3.094 -0.301 ----- 1.637 -0.693 1.504 RESID 22 (K): -0.322 0.048 ----- 0.189 -0.223 -0.482 RESID 23 (A): 2.153 0.046 ----- 0.540 0.523 0.417 RESID 24 (L): -2.452 -0.149 ----- 0.898 0.056 0.492 RESID 25 (E): 0.883 -0.304 ----- 1.202 0.156 -0.196 RESID 26 (A): 0.555 -0.040 ----- 0.719 -0.498 0.495 RESID 27 (V): -0.461 -0.005 ----- 0.917 -0.036 0.344 RESID 28 (F): -2.475 -0.343 ----- 3.368 -1.145 0.867 RESID 29 (G): 0.880 ----- ----- 0.745 ----- 0.652 RESID 30 (K): -1.438 0.027 ----- 0.392 0.255 -0.763 RESID 31 (Y): -1.332 -0.495 ----- 1.171 -2.043 0.145 RESID 32 (G): -0.030 ----- ----- -0.838 ----- -0.111 RESID 33 (R): -4.356 -0.043 ----- 1.624 -0.163 -0.260 RESID 34 (I): 2.205 0.082 ----- -1.716 1.347 0.374 RESID 35 (V): -1.161 -0.050 ----- -0.305 -0.163 0.037 RESID 36 (E): -0.296 0.004 ----- 0.859 1.232 -0.407 RESID 37 (V): 2.982 0.032 ----- 0.963 -0.929 0.056 RESID 38 (L): 3.811 -0.040 ----- -0.405 -1.014 0.082 RESID 39 (L): 5.343 -0.130 ----- -0.402 -0.344 0.673 RESID 40 (M): 0.715 -0.169 ----- 1.406 -2.752 -0.294 RESID 41 (K): 2.102 0.039 ----- 0.203 0.721 0.189 RESID 42 (D): 2.596 0.134 ----- ----- -0.151 -0.013 RESID 43 (R): 6.272 -0.289 ----- 1.568 -0.553 0.487 RESID 44 (E): -1.953 -0.073 ----- 1.306 -0.798 -0.309 RESID 45 (T): -2.005 -0.043 ----- 0.238 0.639 0.292 RESID 46 (N): 1.639 -0.002 ----- 0.076 0.952 -0.118 RESID 47 (K): -1.692 0.033 ----- 0.672 0.611 0.205 RESID 48 (S): -3.070 -0.055 ----- -1.250 1.209 -0.099 RESID 49 (R): -0.901 0.161 ----- 0.352 1.683 0.354 RESID 50 (G): -0.148 ----- ----- 0.475 ----- 0.562 RESID 51 (F): -2.885 -0.344 ----- 0.924 -0.280 -0.210 RESID 52 (A): 1.089 -0.059 ----- -1.408 3.567 1.218 RESID 53 (F): -1.318 -0.038 ----- -0.729 -1.600 0.719 RESID 54 (V): 5.121 -0.019 ----- ----- -0.585 0.240 RESID 55 (T): -3.015 -0.099 ----- 0.410 -0.242 -0.046 RESID 56 (F): 2.393 -0.066 ----- 0.930 0.286 -0.508 RESID 57 (E): 0.081 -0.294 ----- 1.143 0.049 -0.432 RESID 58 (S): -0.481 0.325 ----- -0.950 -0.174 1.822 RESID 59 (P): ----- -0.434 ----- 1.149 0.470 ----- RESID 60 (A): -0.232 -0.332 ----- 2.354 -1.206 0.368 RESID 61 (D): -0.229 -0.176 ----- -0.147 -0.215 -0.618 RESID 62 (A): -1.534 0.602 ----- -0.082 0.837 -0.379 RESID 63 (K): -1.192 0.119 ----- 0.239 -0.098 -0.130 RESID 64 (D): 2.806 -0.022 ----- 0.982 -0.429 -0.223 RESID 65 (A): 1.694 -0.471 ----- 0.322 0.828 0.687 RESID 66 (A): -0.111 -0.228 ----- 1.721 -0.679 0.437 RESID 67 (R): 1.206 -0.233 ----- 2.130 -0.511 0.370 RESID 68 (D): -2.676 -0.009 ----- ----- -0.593 -0.107 RESID 69 (M): -5.231 0.459 ----- -1.198 -0.104 0.111 RESID 70 (N): -1.086 -0.053 ----- 2.900 0.021 0.096 RESID 71 (G): 3.487 ----- ----- 0.094 ----- 0.802 RESID 72 (K): 0.347 -0.135 ----- 0.590 -0.564 0.354 RESID 73 (S): -0.430 -0.068 ----- 1.178 -0.437 -0.310 RESID 74 (L): 3.270 -0.131 ----- 1.125 -0.394 0.301 RESID 75 (D): 4.421 0.094 ----- -0.495 -1.466 0.382 RESID 76 (G): -2.621 ----- ----- 0.732 ----- 0.343 RESID 77 (K): -2.247 -0.035 ----- ----- 0.334 -0.718 RESID 78 (A): -2.078 -0.310 ----- -0.454 -1.221 -0.387 RESID 79 (I): 3.689 -0.410 ----- 2.013 -1.578 -0.478 RESID 80 (K): 3.446 -0.062 ----- 0.128 -1.450 -0.130 RESID 81 (V): -0.960 0.101 ----- 0.183 0.077 0.085 RESID 82 (E): -0.960 0.093 ----- ----- 1.352 0.714 RESID 83 (Q): -0.427 -0.204 ----- 0.793 0.019 0.342 RESID 84 (A): -0.725 0.634 ----- 0.569 -1.041 0.597 RESID 85 (T): ----- 0.101 ----- ----- -0.683 ----- RESID 86 (K): -0.758 0.051 ----- ----- 0.511 0.034 RESID 87 (P): ----- -0.080 ----- 0.721 -0.337 ----- RESID 88 (S): 2.942 -0.127 ----- -0.528 0.986 -0.249 RESID 89 (F): 2.192 -0.344 ----- 1.884 0.891 0.000 RESID 90 (E): 0.726 -0.145 ----- 1.645 -1.375 0.678 RESID 91 (S): -2.709 -0.060 ----- 0.656 0.935 -0.559 RESID 92 (G): 1.243 ----- ----- 0.015 ----- -0.190 RESID 93 (R): 2.789 0.154 ----- -0.449 1.169 0.116 RESID 94 (R): 4.213 -0.132 ----- ----- -0.525 0.778 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 88 Average Difference: -0.222 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 100 Average Difference: 0.016 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 81 Average Difference: -0.547 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 83 Average Difference: 0.095 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 88 Average Difference: -0.176 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 125.482 -4.771 RESID 2 (V): HA 4.240 4.240 4.487 -0.247 RESID 2 (V): CA 61.832 61.832 61.953 -0.121 RESID 2 (V): CB 33.321 33.321 33.432 -0.111 RESID 2 (V): H 8.063 8.063 8.337 -0.274 RESID 3 (E): N 124.381 124.381 126.747 -2.366 RESID 3 (E): HA 4.432 4.432 4.742 -0.310 RESID 3 (E): CA 55.660 55.660 55.611 0.049 RESID 3 (E): CB 31.558 31.558 31.270 0.288 RESID 3 (E): H 8.589 8.589 8.605 -0.016 RESID 4 (A): N 124.910 124.910 126.093 -1.183 RESID 4 (A): HA 4.284 4.284 4.541 -0.257 RESID 4 (A): CA 53.537 53.537 51.711 1.826 RESID 4 (A): CB 19.535 19.535 21.490 -1.955 RESID 4 (A): H 8.442 8.442 8.325 0.117 RESID 5 (D): N 119.622 119.622 126.840 -7.218 RESID 5 (D): HA 4.643 4.643 4.580 0.063 RESID 5 (D): CB 42.674 42.674 39.841 2.833 RESID 5 (D): H 8.363 8.363 8.710 -0.347 RESID 7 (P): HA 4.651 4.651 4.297 0.354 RESID 7 (P): CA 64.065 64.065 63.596 0.469 RESID 7 (P): CB 31.924 31.924 31.907 0.017 RESID 8 (G): N 110.020 110.020 108.518 1.502 RESID 8 (G): CA 45.373 45.373 45.025 0.348 RESID 8 (G): H 8.879 8.879 8.528 0.351 RESID 9 (K): N 121.894 121.894 123.523 -1.629 RESID 9 (K): HA 5.137 5.137 5.511 -0.374 RESID 9 (K): CA 56.028 56.028 55.145 0.882 RESID 9 (K): CB 35.188 35.188 34.539 0.649 RESID 9 (K): H 8.011 8.011 7.598 0.413 RESID 10 (L): N 127.289 127.289 126.150 1.139 RESID 10 (L): HA 4.980 4.980 5.348 -0.368 RESID 10 (L): CA 53.494 53.494 53.132 0.362 RESID 10 (L): CB 44.494 44.494 45.669 -1.175 RESID 10 (L): H 9.536 9.536 9.109 0.427 RESID 11 (F): N 123.068 123.068 123.233 -0.165 RESID 11 (F): HA 4.418 4.418 4.787 -0.369 RESID 11 (F): CA 57.168 57.168 55.837 1.331 RESID 11 (F): CB 41.206 41.206 42.454 -1.248 RESID 11 (F): H 9.386 9.386 9.316 0.070 RESID 12 (I): N 127.476 127.476 126.772 0.704 RESID 12 (I): HA 4.813 4.813 4.715 0.098 RESID 12 (I): CB 38.791 38.791 36.789 2.002 RESID 12 (I): H 7.949 7.949 8.073 -0.124 RESID 13 (G): N 110.661 110.661 110.416 0.245 RESID 13 (G): CA 43.750 43.750 43.508 0.242 RESID 13 (G): H 8.939 8.939 7.587 1.352 RESID 14 (G): N 107.213 107.213 110.871 -3.658 RESID 14 (G): CA 45.776 45.776 44.821 0.956 RESID 14 (G): H 8.126 8.126 8.460 -0.334 RESID 15 (L): N 115.288 115.288 119.748 -4.460 RESID 15 (L): HA 4.057 4.057 4.126 -0.069 RESID 15 (L): CA 54.639 54.639 55.028 -0.389 RESID 15 (L): CB 43.295 43.295 42.226 1.069 RESID 15 (L): H 7.621 7.621 7.955 -0.334 RESID 16 (N): N 120.674 120.674 118.226 2.448 RESID 16 (N): HA 4.573 4.573 4.619 -0.046 RESID 16 (N): CB 38.631 38.631 40.197 -1.566 RESID 16 (N): H 9.597 9.597 8.351 1.246 RESID 17 (T): N 122.538 122.538 111.418 11.120 RESID 17 (T): HA 3.900 3.900 4.184 -0.284 RESID 17 (T): CA 65.542 65.542 63.827 1.715 RESID 17 (T): CB 68.594 68.594 68.767 -0.173 RESID 17 (T): H 8.807 8.807 8.612 0.195 RESID 18 (E): N 118.149 118.149 116.773 1.376 RESID 18 (E): HA 4.361 4.361 4.484 -0.123 RESID 18 (E): CA 56.413 56.413 55.434 0.979 RESID 18 (E): CB 29.914 29.914 29.410 0.504 RESID 18 (E): H 8.757 8.757 8.262 0.495 RESID 19 (T): N 119.146 119.146 118.408 0.738 RESID 19 (T): HA 4.088 4.088 4.270 -0.182 RESID 19 (T): CA 64.959 64.959 63.823 1.136 RESID 19 (T): CB 68.536 68.536 69.788 -1.252 RESID 19 (T): H 7.627 7.627 7.415 0.212 RESID 20 (N): N 126.361 126.361 122.743 3.618 RESID 20 (N): HA 4.916 4.916 4.932 -0.016 RESID 20 (N): CA 50.998 50.998 52.042 -1.044 RESID 20 (N): CB 40.354 40.354 41.016 -0.662 RESID 20 (N): H 8.076 8.076 8.394 -0.318 RESID 21 (E): N 118.317 118.317 121.263 -2.946 RESID 21 (E): HA 3.721 3.721 4.062 -0.341 RESID 21 (E): CA 61.820 61.820 59.986 1.834 RESID 21 (E): CB 28.871 28.871 29.526 -0.655 RESID 21 (E): H 10.233 10.233 8.715 1.518 RESID 22 (K): N 118.930 118.930 118.888 0.042 RESID 22 (K): HA 4.164 4.164 4.104 0.060 RESID 22 (K): CA 58.795 58.795 58.931 -0.137 RESID 22 (K): CB 31.727 31.727 32.157 -0.430 RESID 22 (K): H 7.920 7.920 8.393 -0.473 RESID 23 (A): N 123.201 123.201 120.636 2.565 RESID 23 (A): HA 4.323 4.323 4.291 0.032 RESID 23 (A): CA 55.021 55.021 54.277 0.744 RESID 23 (A): CB 19.024 19.024 18.594 0.430 RESID 23 (A): H 7.915 7.915 7.462 0.453 RESID 24 (L): N 116.213 116.213 118.899 -2.686 RESID 24 (L): HA 4.167 4.167 4.316 -0.149 RESID 24 (L): CA 58.095 58.095 57.336 0.759 RESID 24 (L): CB 42.458 42.458 42.421 0.037 RESID 24 (L): H 7.760 7.760 7.571 0.189 RESID 25 (E): N 119.637 119.637 118.782 0.855 RESID 25 (E): HA 3.763 3.763 4.076 -0.313 RESID 25 (E): CA 60.215 60.215 58.974 1.241 RESID 25 (E): CB 29.849 29.849 29.715 0.134 RESID 25 (E): H 8.545 8.545 8.609 -0.064 RESID 26 (A): N 121.001 121.001 120.459 0.542 RESID 26 (A): HA 4.198 4.198 4.251 -0.053 RESID 26 (A): CA 55.081 55.081 54.331 0.750 RESID 26 (A): CB 18.419 18.419 18.931 -0.512 RESID 26 (A): H 7.975 7.975 7.486 0.489 RESID 27 (V): N 115.732 115.732 116.170 -0.438 RESID 27 (V): HA 3.943 3.943 3.969 -0.026 RESID 27 (V): CA 65.247 65.247 64.314 0.934 RESID 27 (V): CB 32.754 32.754 32.888 -0.134 RESID 27 (V): H 7.817 7.817 7.490 0.327 RESID 28 (F): N 115.329 115.329 117.947 -2.618 RESID 28 (F): HA 4.642 4.642 4.964 -0.322 RESID 28 (F): CA 62.702 62.702 59.570 3.132 RESID 28 (F): CB 38.284 38.284 39.414 -1.130 RESID 28 (F): H 8.607 8.607 7.760 0.847 RESID 29 (G): N 108.306 108.306 107.274 1.032 RESID 29 (G): CA 46.405 46.405 45.659 0.746 RESID 29 (G): H 8.425 8.425 7.788 0.637 RESID 30 (K): N 117.374 117.374 118.851 -1.477 RESID 30 (K): HA 4.096 4.096 4.063 0.033 RESID 30 (K): CA 57.893 57.893 57.516 0.377 RESID 30 (K): CB 31.996 31.996 31.750 0.246 RESID 30 (K): H 6.970 6.970 7.692 -0.722 RESID 31 (Y): N 115.689 115.689 116.972 -1.283 RESID 31 (Y): HA 4.295 4.295 4.779 -0.484 RESID 31 (Y): CA 59.813 59.813 58.645 1.168 RESID 31 (Y): CB 38.793 38.793 40.832 -2.039 RESID 31 (Y): H 7.741 7.741 7.586 0.155 RESID 32 (G): N 104.475 104.475 104.507 -0.032 RESID 32 (G): CA 44.596 44.596 45.435 -0.839 RESID 32 (G): H 7.401 7.401 7.496 -0.095 RESID 33 (R): N 116.936 116.936 121.113 -4.177 RESID 33 (R): HA 4.282 4.282 4.395 -0.113 RESID 33 (R): CA 57.903 57.903 55.965 1.938 RESID 33 (R): CB 30.754 30.754 31.073 -0.319 RESID 33 (R): H 8.286 8.286 8.545 -0.259 RESID 34 (I): N 128.703 128.703 126.575 2.128 RESID 34 (I): HA 4.028 4.028 3.959 0.069 RESID 34 (I): CA 60.851 60.851 62.603 -1.752 RESID 34 (I): CB 39.937 39.937 38.596 1.341 RESID 34 (I): H 8.797 8.797 8.456 0.341 RESID 35 (V): N 122.207 122.207 123.392 -1.185 RESID 35 (V): HA 4.277 4.277 4.289 -0.012 RESID 35 (V): CA 62.388 62.388 62.702 -0.314 RESID 35 (V): CB 33.054 33.054 32.932 0.122 RESID 35 (V): H 8.859 8.859 8.959 -0.100 RESID 36 (E): N 118.922 118.922 119.142 -0.220 RESID 36 (E): HA 4.535 4.535 4.531 0.004 RESID 36 (E): CA 56.844 56.844 55.972 0.872 RESID 36 (E): CB 34.132 34.132 32.938 1.194 RESID 36 (E): H 7.228 7.228 7.651 -0.423 RESID 37 (V): N 126.068 126.068 122.955 3.113 RESID 37 (V): HA 4.420 4.420 4.378 0.042 RESID 37 (V): CA 62.410 62.410 61.365 1.045 RESID 37 (V): CB 33.908 33.908 34.920 -1.012 RESID 37 (V): H 8.607 8.607 8.547 0.060 RESID 38 (L): N 129.638 129.638 124.951 4.687 RESID 38 (L): HA 4.792 4.792 4.786 0.006 RESID 38 (L): CA 53.395 53.395 54.012 -0.617 RESID 38 (L): CB 44.538 44.538 45.733 -1.195 RESID 38 (L): H 9.052 9.052 9.039 0.013 RESID 39 (L): N 128.599 128.599 123.329 5.270 RESID 39 (L): HA 4.400 4.400 4.550 -0.150 RESID 39 (L): CA 53.997 53.997 54.483 -0.486 RESID 39 (L): CB 44.232 44.232 44.955 -0.723 RESID 39 (L): H 9.030 9.030 8.390 0.640 RESID 40 (M): N 125.937 125.937 124.885 1.052 RESID 40 (M): HA 4.595 4.595 4.756 -0.161 RESID 40 (M): CA 54.617 54.617 53.161 1.456 RESID 40 (M): CB 29.778 29.778 32.747 -2.969 RESID 40 (M): H 7.848 7.848 8.293 -0.445 RESID 41 (K): N 122.049 122.049 120.943 1.106 RESID 41 (K): HA 4.911 4.911 4.506 0.405 RESID 41 (K): CA 54.708 54.708 54.837 -0.129 RESID 41 (K): CB 36.342 36.342 35.193 1.149 RESID 41 (K): H 8.444 8.444 8.238 0.206 RESID 42 (D): N 123.896 123.896 120.947 2.949 RESID 42 (D): HA 4.685 4.685 4.549 0.136 RESID 42 (D): CB 43.050 43.050 42.454 0.596 RESID 42 (D): H 8.864 8.864 8.829 0.035 RESID 43 (R): N 126.892 126.892 123.044 3.848 RESID 43 (R): HA 4.155 4.155 4.340 -0.185 RESID 43 (R): CA 58.790 58.790 56.988 1.802 RESID 43 (R): CB 30.330 30.330 30.622 -0.292 RESID 43 (R): H 8.983 8.983 8.589 0.394 RESID 44 (E): N 117.468 117.468 119.158 -1.690 RESID 44 (E): HA 4.371 4.371 4.512 -0.141 RESID 44 (E): CA 58.683 58.683 57.363 1.320 RESID 44 (E): CB 30.160 30.160 30.710 -0.550 RESID 44 (E): H 8.687 8.687 9.077 -0.390 RESID 45 (T): N 107.088 107.088 109.950 -2.862 RESID 45 (T): HA 4.447 4.447 4.487 -0.040 RESID 45 (T): CA 61.838 61.838 61.528 0.310 RESID 45 (T): CB 71.163 71.163 70.946 0.217 RESID 45 (T): H 8.172 8.172 7.687 0.485 RESID 46 (N): N 117.525 117.525 118.031 -0.506 RESID 46 (N): HA 4.496 4.496 4.379 0.117 RESID 46 (N): CA 55.027 55.027 55.008 0.019 RESID 46 (N): CB 38.541 38.541 36.833 1.708 RESID 46 (N): H 8.389 8.389 8.103 0.286 RESID 47 (K): N 117.695 117.695 118.565 -0.870 RESID 47 (K): HA 4.457 4.457 4.238 0.219 RESID 47 (K): CA 55.547 55.547 56.913 -1.366 RESID 47 (K): CB 34.068 34.068 33.526 0.542 RESID 47 (K): H 7.649 7.649 7.597 0.052 RESID 48 (S): N 116.260 116.260 111.644 4.616 RESID 48 (S): HA 4.384 4.384 4.816 -0.432 RESID 48 (S): CA 58.462 58.462 56.512 1.950 RESID 48 (S): CB 64.621 64.621 66.110 -1.489 RESID 48 (S): H 8.787 8.787 8.213 0.574 RESID 49 (R): N 124.026 124.026 123.159 0.867 RESID 49 (R): HA 4.459 4.459 4.320 0.139 RESID 49 (R): CA 56.741 56.741 56.056 0.685 RESID 49 (R): CB 31.900 31.900 30.450 1.450 RESID 49 (R): H 9.079 9.079 8.694 0.385 RESID 50 (G): N 106.539 106.539 106.218 0.321 RESID 50 (G): CA 45.848 45.848 45.608 0.241 RESID 50 (G): H 9.178 9.178 8.363 0.815 RESID 51 (F): N 112.056 112.056 115.360 -3.304 RESID 51 (F): HA 5.296 5.296 5.610 -0.314 RESID 51 (F): CA 55.113 55.113 54.098 1.015 RESID 51 (F): CB 41.402 41.402 41.743 -0.341 RESID 51 (F): H 7.004 7.004 7.151 -0.147 RESID 52 (A): N 120.974 120.974 120.186 0.788 RESID 52 (A): HA 4.839 4.839 4.901 -0.062 RESID 52 (A): CA 49.666 49.666 51.011 -1.345 RESID 52 (A): CB 25.592 25.592 22.053 3.539 RESID 52 (A): H 8.832 8.832 7.710 1.122 RESID 53 (F): N 113.680 113.680 115.461 -1.781 RESID 53 (F): HA 5.673 5.673 5.651 0.022 RESID 53 (F): CA 56.140 56.140 56.726 -0.586 RESID 53 (F): CB 42.661 42.661 44.354 -1.693 RESID 53 (F): H 8.710 8.710 7.963 0.747 RESID 54 (V): N 124.889 124.889 119.206 5.683 RESID 54 (V): HA 4.680 4.680 4.743 -0.063 RESID 54 (V): CB 35.343 35.343 35.166 0.177 RESID 54 (V): H 8.800 8.800 8.615 0.185 RESID 55 (T): N 123.052 123.052 124.451 -1.399 RESID 55 (T): HA 5.159 5.159 5.436 -0.277 RESID 55 (T): CA 61.912 61.912 61.356 0.556 RESID 55 (T): CB 69.698 69.698 70.129 -0.431 RESID 55 (T): H 8.943 8.943 8.991 -0.048 RESID 56 (F): N 128.514 128.514 126.104 2.410 RESID 56 (F): HA 4.815 4.815 4.870 -0.055 RESID 56 (F): CA 58.294 58.294 57.121 1.173 RESID 56 (F): CB 40.666 40.666 40.274 0.392 RESID 56 (F): H 8.917 8.917 9.502 -0.585 RESID 57 (E): N 121.809 121.809 121.360 0.449 RESID 57 (E): HA 3.952 3.952 4.198 -0.246 RESID 57 (E): CA 59.502 59.502 58.712 0.790 RESID 57 (E): CB 30.551 30.551 30.413 0.138 RESID 57 (E): H 8.240 8.240 8.797 -0.557 RESID 58 (S): N 112.478 112.478 112.571 -0.093 RESID 58 (S): HA 5.333 5.333 4.991 0.342 RESID 58 (S): CA 53.261 53.261 54.105 -0.844 RESID 58 (S): CB 64.505 64.505 64.783 -0.278 RESID 58 (S): H 9.461 9.461 7.654 1.807 RESID 59 (P): HA 4.148 4.148 4.486 -0.338 RESID 59 (P): CA 65.069 65.069 64.239 0.830 RESID 59 (P): CB 32.402 32.402 31.977 0.425 RESID 60 (A): N 120.882 120.882 120.523 0.359 RESID 60 (A): HA 4.098 4.098 4.427 -0.329 RESID 60 (A): CA 55.355 55.355 53.069 2.286 RESID 60 (A): CB 18.413 18.413 19.597 -1.184 RESID 60 (A): H 7.957 7.957 7.676 0.281 RESID 61 (D): N 120.196 120.196 120.492 -0.296 RESID 61 (D): HA 4.304 4.304 4.500 -0.196 RESID 61 (D): CA 56.972 56.972 57.062 -0.090 RESID 61 (D): CB 40.288 40.288 40.559 -0.271 RESID 61 (D): H 7.157 7.157 7.715 -0.558 RESID 62 (A): N 119.636 119.636 121.358 -1.722 RESID 62 (A): HA 3.267 3.267 2.717 0.550 RESID 62 (A): CA 54.367 54.367 54.288 0.080 RESID 62 (A): CB 19.004 19.004 18.120 0.884 RESID 62 (A): H 6.901 6.901 7.375 -0.474 RESID 63 (K): N 117.322 117.322 118.801 -1.479 RESID 63 (K): HA 3.975 3.975 3.874 0.101 RESID 63 (K): CA 59.638 59.638 59.459 0.179 RESID 63 (K): CB 32.046 32.046 32.190 -0.144 RESID 63 (K): H 7.605 7.605 7.619 -0.014 RESID 64 (D): N 120.944 120.944 118.121 2.823 RESID 64 (D): HA 4.364 4.364 4.374 -0.010 RESID 64 (D): CA 57.495 57.495 56.587 0.908 RESID 64 (D): CB 40.504 40.504 40.930 -0.426 RESID 64 (D): H 7.488 7.488 7.765 -0.277 RESID 65 (A): N 122.197 122.197 120.539 1.658 RESID 65 (A): HA 2.353 2.353 2.811 -0.458 RESID 65 (A): CA 54.483 54.483 54.231 0.252 RESID 65 (A): CB 19.852 19.852 19.002 0.850 RESID 65 (A): H 7.806 7.806 7.230 0.576 RESID 66 (A): N 118.722 118.722 118.719 0.003 RESID 66 (A): HA 3.859 3.859 4.098 -0.239 RESID 66 (A): CA 55.381 55.381 53.653 1.728 RESID 66 (A): CB 17.814 17.814 18.500 -0.686 RESID 66 (A): H 8.247 8.247 7.781 0.466 RESID 67 (R): N 116.529 116.529 115.285 1.244 RESID 67 (R): HA 4.106 4.106 4.342 -0.236 RESID 67 (R): CA 58.934 58.934 56.812 2.122 RESID 67 (R): CB 30.152 30.152 30.671 -0.519 RESID 67 (R): H 7.803 7.803 7.395 0.408 RESID 68 (D): N 116.394 116.394 118.186 -1.792 RESID 68 (D): HA 4.732 4.732 4.710 0.022 RESID 68 (D): CB 42.683 42.683 42.874 -0.192 RESID 68 (D): H 7.800 7.800 7.873 -0.073 RESID 69 (M): N 111.832 111.832 117.478 -5.646 RESID 69 (M): HA 4.902 4.902 4.426 0.476 RESID 69 (M): CA 53.703 53.703 54.700 -0.997 RESID 69 (M): CB 32.130 32.130 32.474 -0.344 RESID 69 (M): H 8.203 8.203 8.010 0.193 RESID 70 (N): N 116.507 116.507 117.827 -1.320 RESID 70 (N): HA 4.459 4.459 4.507 -0.048 RESID 70 (N): CA 56.973 56.973 54.785 2.188 RESID 70 (N): CB 38.772 38.772 38.516 0.256 RESID 70 (N): H 7.724 7.724 7.658 0.066 RESID 71 (G): N 117.038 117.038 113.916 3.122 RESID 71 (G): CA 45.945 45.945 45.563 0.382 RESID 71 (G): H 9.065 9.065 8.295 0.770 RESID 72 (K): N 120.950 120.950 120.565 0.385 RESID 72 (K): HA 4.435 4.435 4.567 -0.132 RESID 72 (K): CA 55.424 55.424 54.785 0.639 RESID 72 (K): CB 33.056 33.056 33.655 -0.599 RESID 72 (K): H 7.949 7.949 7.602 0.347 RESID 73 (S): N 112.847 112.847 112.931 -0.084 RESID 73 (S): HA 5.076 5.076 5.015 0.061 RESID 73 (S): CA 57.821 57.821 56.585 1.236 RESID 73 (S): CB 64.481 64.481 64.734 -0.253 RESID 73 (S): H 8.078 8.078 8.379 -0.301 RESID 74 (L): N 127.515 127.515 124.305 3.210 RESID 74 (L): HA 4.591 4.591 4.646 -0.055 RESID 74 (L): CA 54.810 54.810 55.977 -1.167 RESID 74 (L): CB 44.722 44.722 43.184 1.538 RESID 74 (L): H 9.069 9.069 8.500 0.569 RESID 75 (D): N 128.803 128.803 116.361 12.442 RESID 75 (D): HA 4.341 4.341 4.740 -0.399 RESID 75 (D): CA 55.686 55.686 53.592 2.094 RESID 75 (D): CB 39.429 39.429 42.140 -2.711 RESID 75 (D): H 9.565 9.565 8.289 1.276 RESID 76 (G): N 101.959 101.959 106.981 -5.022 RESID 76 (G): CA 45.659 45.659 45.302 0.357 RESID 76 (G): H 8.447 8.447 7.648 0.799 RESID 77 (K): N 120.026 120.026 120.482 -0.456 RESID 77 (K): HA 4.712 4.712 4.667 0.045 RESID 77 (K): CB 34.902 34.902 33.833 1.069 RESID 77 (K): H 7.417 7.417 7.873 -0.456 RESID 78 (A): N 125.190 125.190 127.486 -2.296 RESID 78 (A): HA 4.537 4.537 4.927 -0.390 RESID 78 (A): CA 51.602 51.602 51.662 -0.060 RESID 78 (A): CB 18.228 18.228 19.609 -1.381 RESID 78 (A): H 8.304 8.304 8.692 -0.388 RESID 79 (I): N 119.566 119.566 116.213 3.353 RESID 79 (I): HA 4.843 4.843 5.262 -0.419 RESID 79 (I): CA 60.777 60.777 58.662 2.115 RESID 79 (I): CB 40.554 40.554 42.009 -1.455 RESID 79 (I): H 8.293 8.293 8.793 -0.500 RESID 80 (K): N 123.948 123.948 121.325 2.623 RESID 80 (K): HA 5.003 5.003 5.065 -0.062 RESID 80 (K): CA 54.328 54.328 54.460 -0.132 RESID 80 (K): CB 34.970 34.970 36.219 -1.250 RESID 80 (K): H 8.552 8.552 8.790 -0.238 RESID 81 (V): N 123.950 123.950 125.455 -1.505 RESID 81 (V): HA 5.300 5.300 5.207 0.093 RESID 81 (V): CA 61.023 61.023 60.882 0.141 RESID 81 (V): CB 34.701 34.701 34.528 0.173 RESID 81 (V): H 8.753 8.753 8.770 -0.017 RESID 82 (E): N 123.264 123.264 124.400 -1.136 RESID 82 (E): HA 4.753 4.753 4.671 0.082 RESID 82 (E): CB 34.973 34.973 33.655 1.318 RESID 82 (E): H 9.060 9.060 8.387 0.673 RESID 83 (Q): N 121.972 121.972 122.424 -0.452 RESID 83 (Q): HA 4.338 4.338 4.515 -0.177 RESID 83 (Q): CA 57.364 57.364 56.547 0.817 RESID 83 (Q): CB 28.986 28.986 28.967 0.019 RESID 83 (Q): H 8.790 8.790 8.462 0.328 RESID 84 (A): N 129.351 129.351 130.363 -1.012 RESID 84 (A): HA 5.276 5.276 4.649 0.627 RESID 84 (A): CA 52.862 52.862 52.320 0.542 RESID 84 (A): CB 19.761 19.761 20.726 -0.965 RESID 84 (A): H 9.051 9.051 8.358 0.693 RESID 85 (T): HA 4.767 4.767 4.492 0.275 RESID 85 (T): CB 70.557 70.557 71.408 -0.851 RESID 86 (K): N 120.733 120.733 121.058 -0.325 RESID 86 (K): HA 4.460 4.460 4.401 0.059 RESID 86 (K): CB 32.313 32.313 31.908 0.405 RESID 86 (K): H 8.517 8.517 8.495 0.022 RESID 87 (P): HA 4.433 4.433 4.439 -0.006 RESID 87 (P): CA 63.096 63.096 62.517 0.579 RESID 87 (P): CB 32.118 32.118 32.264 -0.145 RESID 88 (S): N 117.293 117.293 114.846 2.447 RESID 88 (S): HA 4.262 4.262 4.291 -0.029 RESID 88 (S): CA 59.204 59.204 58.998 0.206 RESID 88 (S): CB 63.891 63.891 63.446 0.445 RESID 88 (S): H 8.508 8.508 8.537 -0.029 RESID 89 (F): N 120.710 120.710 117.998 2.712 RESID 89 (F): HA 4.643 4.643 4.821 -0.178 RESID 89 (F): CA 57.469 57.469 56.464 1.005 RESID 89 (F): CB 39.240 39.240 38.129 1.111 RESID 89 (F): H 7.930 7.930 7.580 0.350 RESID 90 (E): N 121.794 121.794 119.775 2.019 RESID 90 (E): HA 4.287 4.287 4.471 -0.184 RESID 90 (E): CA 56.701 56.701 55.211 1.490 RESID 90 (E): CB 30.383 30.383 32.796 -2.413 RESID 90 (E): H 8.099 8.099 7.270 0.829 RESID 91 (S): N 116.607 116.607 117.960 -1.353 RESID 91 (S): HA 4.419 4.419 4.490 -0.071 RESID 91 (S): CA 59.090 59.090 58.232 0.858 RESID 91 (S): CB 64.011 64.011 63.113 0.898 RESID 91 (S): H 8.194 8.194 8.937 -0.743 RESID 92 (G): N 110.531 110.531 108.938 1.593 RESID 92 (G): CA 45.493 45.493 45.784 -0.291 RESID 92 (G): H 8.395 8.395 8.742 -0.347 RESID 93 (R): N 120.515 120.515 118.989 1.526 RESID 93 (R): HA 4.398 4.398 4.534 -0.136 RESID 93 (R): CA 56.203 56.203 55.142 1.061 RESID 93 (R): CB 31.056 31.056 32.277 -1.221 RESID 93 (R): H 8.046 8.046 7.646 0.400 RESID 94 (R): N 123.050 123.050 120.205 2.845 RESID 94 (R): HA 4.408 4.408 4.521 -0.113 RESID 94 (R): CB 31.051 31.051 31.997 -0.946 RESID 94 (R): H 8.403 8.403 8.490 -0.087 N HA C CA CB H RESID 3 (E): -2.366 -0.310 ----- 0.049 0.288 -0.016 RESID 4 (A): -1.183 -0.257 ----- 1.826 -1.955 0.117 RESID 5 (D): -7.218 0.063 ----- ----- 2.833 -0.347 RESID 7 (P): ----- 0.354 ----- 0.469 0.017 ----- RESID 8 (G): 1.502 ----- ----- 0.348 ----- 0.351 RESID 9 (K): -1.629 -0.374 ----- 0.882 0.649 0.413 RESID 10 (L): 1.139 -0.368 ----- 0.362 -1.175 0.427 RESID 11 (F): -0.165 -0.369 ----- 1.331 -1.248 0.070 RESID 12 (I): 0.704 0.098 ----- ----- 2.002 -0.124 RESID 13 (G): 0.245 ----- ----- 0.242 ----- 1.352 RESID 14 (G): -3.658 ----- ----- 0.956 ----- -0.334 RESID 15 (L): -4.460 -0.069 ----- -0.389 1.069 -0.334 RESID 16 (N): 2.448 -0.046 ----- ----- -1.566 1.246 RESID 17 (T): 11.120 -0.284 ----- 1.715 -0.173 0.195 RESID 18 (E): 1.376 -0.123 ----- 0.979 0.504 0.495 RESID 19 (T): 0.738 -0.182 ----- 1.136 -1.252 0.212 RESID 20 (N): 3.618 -0.016 ----- -1.044 -0.662 -0.318 RESID 21 (E): -2.946 -0.341 ----- 1.834 -0.655 1.518 RESID 22 (K): 0.042 0.060 ----- -0.137 -0.430 -0.473 RESID 23 (A): 2.565 0.032 ----- 0.744 0.430 0.453 RESID 24 (L): -2.686 -0.149 ----- 0.759 0.037 0.189 RESID 25 (E): 0.855 -0.313 ----- 1.241 0.134 -0.064 RESID 26 (A): 0.542 -0.053 ----- 0.750 -0.512 0.489 RESID 27 (V): -0.438 -0.026 ----- 0.934 -0.134 0.327 RESID 28 (F): -2.618 -0.322 ----- 3.132 -1.130 0.847 RESID 29 (G): 1.032 ----- ----- 0.746 ----- 0.637 RESID 30 (K): -1.477 0.033 ----- 0.377 0.246 -0.722 RESID 31 (Y): -1.283 -0.484 ----- 1.168 -2.039 0.155 RESID 32 (G): -0.032 ----- ----- -0.839 ----- -0.095 RESID 33 (R): -4.177 -0.113 ----- 1.938 -0.319 -0.259 RESID 34 (I): 2.128 0.069 ----- -1.752 1.341 0.341 RESID 35 (V): -1.185 -0.012 ----- -0.314 0.122 -0.100 RESID 36 (E): -0.220 0.004 ----- 0.872 1.194 -0.423 RESID 37 (V): 3.113 0.042 ----- 1.045 -1.012 0.060 RESID 38 (L): 4.687 0.006 ----- -0.617 -1.195 0.013 RESID 39 (L): 5.270 -0.150 ----- -0.486 -0.723 0.640 RESID 40 (M): 1.052 -0.161 ----- 1.456 -2.969 -0.445 RESID 41 (K): 1.106 0.405 ----- -0.129 1.149 0.206 RESID 42 (D): 2.949 0.136 ----- ----- 0.596 0.035 RESID 43 (R): 3.848 -0.185 ----- 1.802 -0.292 0.394 RESID 44 (E): -1.690 -0.141 ----- 1.320 -0.550 -0.390 RESID 45 (T): -2.862 -0.040 ----- 0.310 0.217 0.485 RESID 46 (N): -0.506 0.117 ----- 0.019 1.708 0.286 RESID 47 (K): -0.870 0.219 ----- -1.366 0.542 0.052 RESID 48 (S): 4.616 -0.432 ----- 1.950 -1.489 0.574 RESID 49 (R): 0.867 0.139 ----- 0.685 1.450 0.385 RESID 50 (G): 0.321 ----- ----- 0.241 ----- 0.815 RESID 51 (F): -3.304 -0.314 ----- 1.015 -0.341 -0.147 RESID 52 (A): 0.788 -0.062 ----- -1.345 3.539 1.122 RESID 53 (F): -1.781 0.022 ----- -0.586 -1.693 0.747 RESID 54 (V): 5.683 -0.063 ----- ----- 0.177 0.185 RESID 55 (T): -1.399 -0.277 ----- 0.556 -0.431 -0.048 RESID 56 (F): 2.410 -0.055 ----- 1.173 0.392 -0.585 RESID 57 (E): 0.449 -0.246 ----- 0.790 0.138 -0.557 RESID 58 (S): -0.093 0.342 ----- -0.844 -0.278 1.807 RESID 59 (P): ----- -0.338 ----- 0.830 0.425 ----- RESID 60 (A): 0.359 -0.329 ----- 2.286 -1.184 0.281 RESID 61 (D): -0.296 -0.196 ----- -0.090 -0.271 -0.558 RESID 62 (A): -1.722 0.550 ----- 0.080 0.884 -0.474 RESID 63 (K): -1.479 0.101 ----- 0.179 -0.144 -0.014 RESID 64 (D): 2.823 -0.010 ----- 0.908 -0.426 -0.277 RESID 65 (A): 1.658 -0.458 ----- 0.252 0.850 0.576 RESID 66 (A): 0.003 -0.239 ----- 1.728 -0.686 0.466 RESID 67 (R): 1.244 -0.236 ----- 2.122 -0.519 0.408 RESID 68 (D): -1.792 0.022 ----- ----- -0.192 -0.073 RESID 69 (M): -5.646 0.476 ----- -0.997 -0.344 0.193 RESID 70 (N): -1.320 -0.048 ----- 2.188 0.256 0.066 RESID 71 (G): 3.122 ----- ----- 0.382 ----- 0.770 RESID 72 (K): 0.385 -0.132 ----- 0.639 -0.599 0.347 RESID 73 (S): -0.084 0.061 ----- 1.236 -0.253 -0.301 RESID 74 (L): 3.210 -0.055 ----- -1.167 1.538 0.569 RESID 75 (D): 12.442 -0.399 ----- 2.094 -2.711 1.276 RESID 76 (G): -5.022 ----- ----- 0.357 ----- 0.799 RESID 77 (K): -0.456 0.045 ----- ----- 1.069 -0.456 RESID 78 (A): -2.296 -0.390 ----- -0.060 -1.381 -0.388 RESID 79 (I): 3.353 -0.419 ----- 2.115 -1.455 -0.500 RESID 80 (K): 2.623 -0.062 ----- -0.132 -1.250 -0.238 RESID 81 (V): -1.505 0.093 ----- 0.141 0.173 -0.017 RESID 82 (E): -1.136 0.082 ----- ----- 1.318 0.673 RESID 83 (Q): -0.452 -0.177 ----- 0.817 0.019 0.328 RESID 84 (A): -1.012 0.627 ----- 0.542 -0.965 0.693 RESID 85 (T): ----- 0.275 ----- ----- -0.851 ----- RESID 86 (K): -0.325 0.059 ----- ----- 0.405 0.022 RESID 87 (P): ----- -0.006 ----- 0.579 -0.145 ----- RESID 88 (S): 2.447 -0.029 ----- 0.206 0.445 -0.029 RESID 89 (F): 2.712 -0.178 ----- 1.005 1.111 0.350 RESID 90 (E): 2.019 -0.184 ----- 1.490 -2.413 0.829 RESID 91 (S): -1.353 -0.071 ----- 0.858 0.898 -0.743 RESID 92 (G): 1.593 ----- ----- -0.291 ----- -0.347 RESID 93 (R): 1.526 -0.136 ----- 1.061 -1.221 0.400 RESID 94 (R): 2.845 -0.113 ----- ----- -0.946 -0.087 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 88 Average Difference: -0.348 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 100 Average Difference: 0.019 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 81 Average Difference: -0.599 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 83 Average Difference: 0.146 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 88 Average Difference: -0.183 +/- 0.518 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 121.064 -0.353 RESID 2 (V): HA 4.240 4.240 3.979 0.261 RESID 2 (V): CA 61.832 61.832 62.669 -0.837 RESID 2 (V): CB 33.321 33.321 32.120 1.201 RESID 2 (V): H 8.063 8.063 8.341 -0.278 RESID 3 (E): N 124.381 124.381 120.907 3.474 RESID 3 (E): HA 4.432 4.432 4.357 0.075 RESID 3 (E): CA 55.660 55.660 56.059 -0.399 RESID 3 (E): CB 31.558 31.558 30.041 1.517 RESID 3 (E): H 8.589 8.589 7.925 0.664 RESID 4 (A): N 124.910 124.910 128.749 -3.839 RESID 4 (A): HA 4.284 4.284 4.815 -0.531 RESID 4 (A): CA 53.537 53.537 50.340 3.197 RESID 4 (A): CB 19.535 19.535 19.967 -0.432 RESID 4 (A): H 8.442 8.442 8.304 0.138 RESID 5 (D): N 119.622 119.622 124.142 -4.520 RESID 5 (D): HA 4.643 4.643 4.508 0.135 RESID 5 (D): CB 42.674 42.674 42.370 0.304 RESID 5 (D): H 8.363 8.363 8.217 0.146 RESID 7 (P): HA 4.651 4.651 4.313 0.338 RESID 7 (P): CA 64.065 64.065 63.971 0.094 RESID 7 (P): CB 31.924 31.924 31.687 0.237 RESID 8 (G): N 110.020 110.020 111.744 -1.724 RESID 8 (G): CA 45.373 45.373 44.958 0.415 RESID 8 (G): H 8.879 8.879 8.378 0.501 RESID 9 (K): N 121.894 121.894 123.697 -1.803 RESID 9 (K): HA 5.137 5.137 5.341 -0.204 RESID 9 (K): CA 56.028 56.028 55.504 0.524 RESID 9 (K): CB 35.188 35.188 34.354 0.834 RESID 9 (K): H 8.011 8.011 7.924 0.087 RESID 10 (L): N 127.289 127.289 126.652 0.637 RESID 10 (L): HA 4.980 4.980 5.251 -0.271 RESID 10 (L): CA 53.494 53.494 53.183 0.311 RESID 10 (L): CB 44.494 44.494 45.485 -0.991 RESID 10 (L): H 9.536 9.536 9.140 0.396 RESID 11 (F): N 123.068 123.068 123.694 -0.626 RESID 11 (F): HA 4.418 4.418 4.800 -0.382 RESID 11 (F): CA 57.168 57.168 55.789 1.379 RESID 11 (F): CB 41.206 41.206 42.012 -0.806 RESID 11 (F): H 9.386 9.386 9.372 0.014 RESID 12 (I): N 127.476 127.476 127.257 0.219 RESID 12 (I): HA 4.813 4.813 4.727 0.086 RESID 12 (I): CB 38.791 38.791 36.622 2.169 RESID 12 (I): H 7.949 7.949 8.127 -0.178 RESID 13 (G): N 110.661 110.661 110.637 0.024 RESID 13 (G): CA 43.750 43.750 43.390 0.360 RESID 13 (G): H 8.939 8.939 7.549 1.390 RESID 14 (G): N 107.213 107.213 111.766 -4.553 RESID 14 (G): CA 45.776 45.776 44.759 1.017 RESID 14 (G): H 8.126 8.126 8.724 -0.598 RESID 15 (L): N 115.288 115.288 120.014 -4.726 RESID 15 (L): HA 4.057 4.057 4.079 -0.022 RESID 15 (L): CA 54.639 54.639 55.260 -0.621 RESID 15 (L): CB 43.295 43.295 42.148 1.147 RESID 15 (L): H 7.621 7.621 7.828 -0.207 RESID 16 (N): N 120.674 120.674 118.716 1.958 RESID 16 (N): HA 4.573 4.573 4.625 -0.052 RESID 16 (N): CB 38.631 38.631 40.091 -1.460 RESID 16 (N): H 9.597 9.597 8.028 1.569 RESID 17 (T): N 122.538 122.538 112.921 9.617 RESID 17 (T): HA 3.900 3.900 4.192 -0.292 RESID 17 (T): CA 65.542 65.542 64.266 1.276 RESID 17 (T): CB 68.594 68.594 68.825 -0.231 RESID 17 (T): H 8.807 8.807 8.672 0.135 RESID 18 (E): N 118.149 118.149 117.976 0.173 RESID 18 (E): HA 4.361 4.361 4.486 -0.125 RESID 18 (E): CA 56.413 56.413 56.060 0.353 RESID 18 (E): CB 29.914 29.914 29.368 0.546 RESID 18 (E): H 8.757 8.757 8.575 0.182 RESID 19 (T): N 119.146 119.146 118.232 0.914 RESID 19 (T): HA 4.088 4.088 4.270 -0.182 RESID 19 (T): CA 64.959 64.959 64.107 0.852 RESID 19 (T): CB 68.536 68.536 69.772 -1.236 RESID 19 (T): H 7.627 7.627 7.557 0.070 RESID 20 (N): N 126.361 126.361 123.087 3.274 RESID 20 (N): HA 4.916 4.916 4.964 -0.048 RESID 20 (N): CA 50.998 50.998 51.923 -0.925 RESID 20 (N): CB 40.354 40.354 41.147 -0.792 RESID 20 (N): H 8.076 8.076 8.391 -0.315 RESID 21 (E): N 118.317 118.317 121.301 -2.984 RESID 21 (E): HA 3.721 3.721 4.059 -0.338 RESID 21 (E): CA 61.820 61.820 60.084 1.736 RESID 21 (E): CB 28.871 28.871 29.457 -0.586 RESID 21 (E): H 10.233 10.233 8.712 1.521 RESID 22 (K): N 118.930 118.930 118.767 0.163 RESID 22 (K): HA 4.164 4.164 4.113 0.051 RESID 22 (K): CA 58.795 58.795 58.847 -0.053 RESID 22 (K): CB 31.727 31.727 32.142 -0.415 RESID 22 (K): H 7.920 7.920 8.441 -0.521 RESID 23 (A): N 123.201 123.201 120.911 2.290 RESID 23 (A): HA 4.323 4.323 4.284 0.039 RESID 23 (A): CA 55.021 55.021 54.493 0.528 RESID 23 (A): CB 19.024 19.024 18.618 0.406 RESID 23 (A): H 7.915 7.915 7.479 0.436 RESID 24 (L): N 116.213 116.213 118.449 -2.236 RESID 24 (L): HA 4.167 4.167 4.432 -0.265 RESID 24 (L): CA 58.095 58.095 57.010 1.085 RESID 24 (L): CB 42.458 42.458 42.586 -0.128 RESID 24 (L): H 7.760 7.760 7.251 0.509 RESID 25 (E): N 119.637 119.637 118.971 0.666 RESID 25 (E): HA 3.763 3.763 4.062 -0.299 RESID 25 (E): CA 60.215 60.215 59.063 1.152 RESID 25 (E): CB 29.849 29.849 29.767 0.082 RESID 25 (E): H 8.545 8.545 8.691 -0.146 RESID 26 (A): N 121.001 121.001 120.935 0.066 RESID 26 (A): HA 4.198 4.198 4.198 0.000 RESID 26 (A): CA 55.081 55.081 54.399 0.682 RESID 26 (A): CB 18.419 18.419 18.821 -0.402 RESID 26 (A): H 7.975 7.975 7.600 0.375 RESID 27 (V): N 115.732 115.732 116.555 -0.823 RESID 27 (V): HA 3.943 3.943 3.820 0.123 RESID 27 (V): CA 65.247 65.247 64.349 0.898 RESID 27 (V): CB 32.754 32.754 32.654 0.100 RESID 27 (V): H 7.817 7.817 7.593 0.224 RESID 28 (F): N 115.329 115.329 118.429 -3.100 RESID 28 (F): HA 4.642 4.642 5.084 -0.442 RESID 28 (F): CA 62.702 62.702 59.915 2.787 RESID 28 (F): CB 38.284 38.284 39.431 -1.147 RESID 28 (F): H 8.607 8.607 7.716 0.891 RESID 29 (G): N 108.306 108.306 107.169 1.137 RESID 29 (G): CA 46.405 46.405 45.517 0.888 RESID 29 (G): H 8.425 8.425 7.762 0.663 RESID 30 (K): N 117.374 117.374 118.941 -1.567 RESID 30 (K): HA 4.096 4.096 4.038 0.058 RESID 30 (K): CA 57.893 57.893 57.494 0.399 RESID 30 (K): CB 31.996 31.996 31.676 0.320 RESID 30 (K): H 6.970 6.970 7.613 -0.643 RESID 31 (Y): N 115.689 115.689 116.675 -0.986 RESID 31 (Y): HA 4.295 4.295 4.774 -0.479 RESID 31 (Y): CA 59.813 59.813 58.038 1.775 RESID 31 (Y): CB 38.793 38.793 40.614 -1.821 RESID 31 (Y): H 7.741 7.741 7.473 0.268 RESID 32 (G): N 104.475 104.475 105.367 -0.892 RESID 32 (G): CA 44.596 44.596 45.311 -0.715 RESID 32 (G): H 7.401 7.401 7.432 -0.031 RESID 33 (R): N 116.936 116.936 120.568 -3.632 RESID 33 (R): HA 4.282 4.282 4.517 -0.235 RESID 33 (R): CA 57.903 57.903 55.430 2.473 RESID 33 (R): CB 30.754 30.754 31.293 -0.539 RESID 33 (R): H 8.286 8.286 8.231 0.055 RESID 34 (I): N 128.703 128.703 126.407 2.296 RESID 34 (I): HA 4.028 4.028 3.919 0.109 RESID 34 (I): CA 60.851 60.851 62.658 -1.807 RESID 34 (I): CB 39.937 39.937 38.502 1.435 RESID 34 (I): H 8.797 8.797 8.408 0.389 RESID 35 (V): N 122.207 122.207 123.361 -1.154 RESID 35 (V): HA 4.277 4.277 4.309 -0.033 RESID 35 (V): CA 62.388 62.388 62.544 -0.155 RESID 35 (V): CB 33.054 33.054 32.904 0.150 RESID 35 (V): H 8.859 8.859 8.898 -0.039 RESID 36 (E): N 118.922 118.922 119.116 -0.194 RESID 36 (E): HA 4.535 4.535 4.524 0.011 RESID 36 (E): CA 56.844 56.844 55.988 0.856 RESID 36 (E): CB 34.132 34.132 32.911 1.221 RESID 36 (E): H 7.228 7.228 7.669 -0.441 RESID 37 (V): N 126.068 126.068 123.167 2.901 RESID 37 (V): HA 4.420 4.420 4.406 0.014 RESID 37 (V): CA 62.410 62.410 61.422 0.988 RESID 37 (V): CB 33.908 33.908 34.758 -0.850 RESID 37 (V): H 8.607 8.607 8.548 0.059 RESID 38 (L): N 129.638 129.638 125.101 4.537 RESID 38 (L): HA 4.792 4.792 4.785 0.007 RESID 38 (L): CA 53.395 53.395 54.089 -0.694 RESID 38 (L): CB 44.538 44.538 45.658 -1.120 RESID 38 (L): H 9.052 9.052 9.034 0.018 RESID 39 (L): N 128.599 128.599 123.648 4.951 RESID 39 (L): HA 4.400 4.400 4.590 -0.190 RESID 39 (L): CA 53.997 53.997 54.651 -0.654 RESID 39 (L): CB 44.232 44.232 45.324 -1.092 RESID 39 (L): H 9.030 9.030 8.446 0.584 RESID 40 (M): N 125.937 125.937 124.643 1.294 RESID 40 (M): HA 4.595 4.595 4.762 -0.167 RESID 40 (M): CA 54.617 54.617 52.908 1.709 RESID 40 (M): CB 29.778 29.778 32.365 -2.587 RESID 40 (M): H 7.848 7.848 8.022 -0.174 RESID 41 (K): N 122.049 122.049 119.648 2.401 RESID 41 (K): HA 4.911 4.911 4.880 0.031 RESID 41 (K): CA 54.708 54.708 54.598 0.110 RESID 41 (K): CB 36.342 36.342 35.491 0.851 RESID 41 (K): H 8.444 8.444 8.273 0.171 RESID 42 (D): N 123.896 123.896 121.794 2.102 RESID 42 (D): HA 4.685 4.685 4.524 0.161 RESID 42 (D): CB 43.050 43.050 43.049 0.001 RESID 42 (D): H 8.864 8.864 8.814 0.050 RESID 43 (R): N 126.892 126.892 122.791 4.101 RESID 43 (R): HA 4.155 4.155 4.212 -0.057 RESID 43 (R): CA 58.790 58.790 57.604 1.186 RESID 43 (R): CB 30.330 30.330 30.724 -0.394 RESID 43 (R): H 8.983 8.983 8.626 0.357 RESID 44 (E): N 117.468 117.468 117.545 -0.077 RESID 44 (E): HA 4.371 4.371 4.478 -0.107 RESID 44 (E): CA 58.683 58.683 57.413 1.270 RESID 44 (E): CB 30.160 30.160 30.597 -0.437 RESID 44 (E): H 8.687 8.687 8.944 -0.257 RESID 45 (T): N 107.088 107.088 108.944 -1.856 RESID 45 (T): HA 4.447 4.447 4.623 -0.176 RESID 45 (T): CA 61.838 61.838 61.300 0.538 RESID 45 (T): CB 71.163 71.163 70.612 0.551 RESID 45 (T): H 8.172 8.172 7.820 0.352 RESID 46 (N): N 117.525 117.525 116.663 0.862 RESID 46 (N): HA 4.496 4.496 4.476 0.020 RESID 46 (N): CA 55.027 55.027 54.916 0.111 RESID 46 (N): CB 38.541 38.541 37.097 1.444 RESID 46 (N): H 8.389 8.389 7.986 0.403 RESID 47 (K): N 117.695 117.695 119.178 -1.483 RESID 47 (K): HA 4.457 4.457 4.386 0.071 RESID 47 (K): CA 55.547 55.547 55.096 0.451 RESID 47 (K): CB 34.068 34.068 33.284 0.784 RESID 47 (K): H 7.649 7.649 7.473 0.176 RESID 48 (S): N 116.260 116.260 119.963 -3.703 RESID 48 (S): HA 4.384 4.384 4.438 -0.054 RESID 48 (S): CA 58.462 58.462 59.624 -1.162 RESID 48 (S): CB 64.621 64.621 63.430 1.191 RESID 48 (S): H 8.787 8.787 8.755 0.032 RESID 49 (R): N 124.026 124.026 124.700 -0.674 RESID 49 (R): HA 4.459 4.459 4.298 0.161 RESID 49 (R): CA 56.741 56.741 56.140 0.601 RESID 49 (R): CB 31.900 31.900 30.143 1.757 RESID 49 (R): H 9.079 9.079 8.699 0.380 RESID 50 (G): N 106.539 106.539 106.074 0.465 RESID 50 (G): CA 45.848 45.848 45.504 0.344 RESID 50 (G): H 9.178 9.178 8.447 0.731 RESID 51 (F): N 112.056 112.056 115.717 -3.661 RESID 51 (F): HA 5.296 5.296 5.658 -0.362 RESID 51 (F): CA 55.113 55.113 53.983 1.130 RESID 51 (F): CB 41.402 41.402 41.767 -0.365 RESID 51 (F): H 7.004 7.004 7.261 -0.257 RESID 52 (A): N 120.974 120.974 120.436 0.538 RESID 52 (A): HA 4.839 4.839 4.852 -0.013 RESID 52 (A): CA 49.666 49.666 50.946 -1.280 RESID 52 (A): CB 25.592 25.592 22.072 3.520 RESID 52 (A): H 8.832 8.832 7.734 1.098 RESID 53 (F): N 113.680 113.680 115.468 -1.788 RESID 53 (F): HA 5.673 5.673 5.762 -0.089 RESID 53 (F): CA 56.140 56.140 56.578 -0.438 RESID 53 (F): CB 42.661 42.661 44.316 -1.655 RESID 53 (F): H 8.710 8.710 7.933 0.777 RESID 54 (V): N 124.889 124.889 119.275 5.614 RESID 54 (V): HA 4.680 4.680 4.736 -0.056 RESID 54 (V): CB 35.343 35.343 35.131 0.212 RESID 54 (V): H 8.800 8.800 8.740 0.060 RESID 55 (T): N 123.052 123.052 124.740 -1.688 RESID 55 (T): HA 5.159 5.159 5.302 -0.143 RESID 55 (T): CA 61.912 61.912 61.472 0.440 RESID 55 (T): CB 69.698 69.698 70.147 -0.449 RESID 55 (T): H 8.943 8.943 8.941 0.002 RESID 56 (F): N 128.514 128.514 125.487 3.027 RESID 56 (F): HA 4.815 4.815 5.015 -0.200 RESID 56 (F): CA 58.294 58.294 56.332 1.962 RESID 56 (F): CB 40.666 40.666 40.707 -0.041 RESID 56 (F): H 8.917 8.917 9.331 -0.414 RESID 57 (E): N 121.809 121.809 120.347 1.462 RESID 57 (E): HA 3.952 3.952 4.184 -0.232 RESID 57 (E): CA 59.502 59.502 58.044 1.458 RESID 57 (E): CB 30.551 30.551 30.376 0.175 RESID 57 (E): H 8.240 8.240 8.699 -0.459 RESID 58 (S): N 112.478 112.478 112.018 0.460 RESID 58 (S): HA 5.333 5.333 4.816 0.517 RESID 58 (S): CA 53.261 53.261 54.783 -1.522 RESID 58 (S): CB 64.505 64.505 64.396 0.109 RESID 58 (S): H 9.461 9.461 7.896 1.565 RESID 59 (P): HA 4.148 4.148 4.653 -0.505 RESID 59 (P): CA 65.069 65.069 63.653 1.417 RESID 59 (P): CB 32.402 32.402 31.900 0.502 RESID 60 (A): N 120.882 120.882 121.325 -0.443 RESID 60 (A): HA 4.098 4.098 4.458 -0.360 RESID 60 (A): CA 55.355 55.355 52.997 2.358 RESID 60 (A): CB 18.413 18.413 19.792 -1.379 RESID 60 (A): H 7.957 7.957 7.788 0.169 RESID 61 (D): N 120.196 120.196 117.995 2.201 RESID 61 (D): HA 4.304 4.304 4.536 -0.232 RESID 61 (D): CA 56.972 56.972 56.331 0.641 RESID 61 (D): CB 40.288 40.288 40.095 0.193 RESID 61 (D): H 7.157 7.157 8.467 -1.310 RESID 62 (A): N 119.636 119.636 122.902 -3.266 RESID 62 (A): HA 3.267 3.267 2.554 0.713 RESID 62 (A): CA 54.367 54.367 54.256 0.111 RESID 62 (A): CB 19.004 19.004 18.166 0.838 RESID 62 (A): H 6.901 6.901 7.253 -0.352 RESID 63 (K): N 117.322 117.322 117.110 0.212 RESID 63 (K): HA 3.975 3.975 3.860 0.115 RESID 63 (K): CA 59.638 59.638 59.468 0.170 RESID 63 (K): CB 32.046 32.046 31.998 0.048 RESID 63 (K): H 7.605 7.605 8.075 -0.470 RESID 64 (D): N 120.944 120.944 117.759 3.185 RESID 64 (D): HA 4.364 4.364 4.403 -0.039 RESID 64 (D): CA 57.495 57.495 56.264 1.231 RESID 64 (D): CB 40.504 40.504 40.756 -0.252 RESID 64 (D): H 7.488 7.488 7.691 -0.203 RESID 65 (A): N 122.197 122.197 120.560 1.637 RESID 65 (A): HA 2.353 2.353 2.599 -0.246 RESID 65 (A): CA 54.483 54.483 54.076 0.407 RESID 65 (A): CB 19.852 19.852 19.134 0.718 RESID 65 (A): H 7.806 7.806 7.142 0.664 RESID 66 (A): N 118.722 118.722 118.899 -0.177 RESID 66 (A): HA 3.859 3.859 4.058 -0.199 RESID 66 (A): CA 55.381 55.381 53.758 1.623 RESID 66 (A): CB 17.814 17.814 18.551 -0.737 RESID 66 (A): H 8.247 8.247 7.854 0.393 RESID 67 (R): N 116.529 116.529 115.741 0.788 RESID 67 (R): HA 4.106 4.106 4.303 -0.197 RESID 67 (R): CA 58.934 58.934 56.729 2.205 RESID 67 (R): CB 30.152 30.152 30.423 -0.271 RESID 67 (R): H 7.803 7.803 7.434 0.369 RESID 68 (D): N 116.394 116.394 119.134 -2.740 RESID 68 (D): HA 4.732 4.732 4.697 0.035 RESID 68 (D): CB 42.683 42.683 43.213 -0.530 RESID 68 (D): H 7.800 7.800 8.102 -0.302 RESID 69 (M): N 111.832 111.832 115.590 -3.758 RESID 69 (M): HA 4.902 4.902 4.385 0.517 RESID 69 (M): CA 53.703 53.703 55.020 -1.317 RESID 69 (M): CB 32.130 32.130 32.671 -0.541 RESID 69 (M): H 8.203 8.203 7.935 0.268 RESID 70 (N): N 116.507 116.507 118.198 -1.691 RESID 70 (N): HA 4.459 4.459 4.581 -0.122 RESID 70 (N): CA 56.973 56.973 54.588 2.385 RESID 70 (N): CB 38.772 38.772 37.905 0.867 RESID 70 (N): H 7.724 7.724 7.695 0.029 RESID 71 (G): N 117.038 117.038 113.550 3.488 RESID 71 (G): CA 45.945 45.945 45.026 0.919 RESID 71 (G): H 9.065 9.065 8.749 0.316 RESID 72 (K): N 120.950 120.950 119.767 1.183 RESID 72 (K): HA 4.435 4.435 4.517 -0.082 RESID 72 (K): CA 55.424 55.424 55.156 0.268 RESID 72 (K): CB 33.056 33.056 34.650 -1.594 RESID 72 (K): H 7.949 7.949 7.430 0.519 RESID 73 (S): N 112.847 112.847 115.127 -2.280 RESID 73 (S): HA 5.076 5.076 5.203 -0.127 RESID 73 (S): CA 57.821 57.821 56.581 1.240 RESID 73 (S): CB 64.481 64.481 65.069 -0.588 RESID 73 (S): H 8.078 8.078 8.290 -0.212 RESID 74 (L): N 127.515 127.515 125.712 1.803 RESID 74 (L): HA 4.591 4.591 4.652 -0.061 RESID 74 (L): CA 54.810 54.810 54.621 0.189 RESID 74 (L): CB 44.722 44.722 45.832 -1.110 RESID 74 (L): H 9.069 9.069 8.822 0.247 RESID 75 (D): N 128.803 128.803 123.905 4.898 RESID 75 (D): HA 4.341 4.341 4.239 0.102 RESID 75 (D): CA 55.686 55.686 56.255 -0.569 RESID 75 (D): CB 39.429 39.429 40.834 -1.405 RESID 75 (D): H 9.565 9.565 9.217 0.348 RESID 76 (G): N 101.959 101.959 104.563 -2.604 RESID 76 (G): CA 45.659 45.659 44.966 0.693 RESID 76 (G): H 8.447 8.447 8.121 0.326 RESID 77 (K): N 120.026 120.026 122.387 -2.361 RESID 77 (K): HA 4.712 4.712 4.749 -0.037 RESID 77 (K): CB 34.902 34.902 34.511 0.391 RESID 77 (K): H 7.417 7.417 8.130 -0.713 RESID 78 (A): N 125.190 125.190 126.959 -1.769 RESID 78 (A): HA 4.537 4.537 4.816 -0.279 RESID 78 (A): CA 51.602 51.602 52.111 -0.509 RESID 78 (A): CB 18.228 18.228 19.382 -1.154 RESID 78 (A): H 8.304 8.304 8.708 -0.404 RESID 79 (I): N 119.566 119.566 115.419 4.147 RESID 79 (I): HA 4.843 4.843 5.217 -0.374 RESID 79 (I): CA 60.777 60.777 58.823 1.954 RESID 79 (I): CB 40.554 40.554 42.189 -1.635 RESID 79 (I): H 8.293 8.293 9.066 -0.773 RESID 80 (K): N 123.948 123.948 121.435 2.513 RESID 80 (K): HA 5.003 5.003 5.025 -0.022 RESID 80 (K): CA 54.328 54.328 54.398 -0.070 RESID 80 (K): CB 34.970 34.970 36.387 -1.417 RESID 80 (K): H 8.552 8.552 8.821 -0.269 RESID 81 (V): N 123.950 123.950 122.565 1.385 RESID 81 (V): HA 5.300 5.300 5.293 0.007 RESID 81 (V): CA 61.023 61.023 60.551 0.472 RESID 81 (V): CB 34.701 34.701 34.541 0.160 RESID 81 (V): H 8.753 8.753 8.653 0.100 RESID 82 (E): N 123.264 123.264 125.578 -2.314 RESID 82 (E): HA 4.753 4.753 4.569 0.184 RESID 82 (E): CB 34.973 34.973 33.960 1.013 RESID 82 (E): H 9.060 9.060 8.248 0.812 RESID 83 (Q): N 121.972 121.972 122.101 -0.129 RESID 83 (Q): HA 4.338 4.338 4.579 -0.241 RESID 83 (Q): CA 57.364 57.364 56.423 0.941 RESID 83 (Q): CB 28.986 28.986 29.027 -0.041 RESID 83 (Q): H 8.790 8.790 8.572 0.218 RESID 84 (A): N 129.351 129.351 129.040 0.311 RESID 84 (A): HA 5.276 5.276 4.610 0.666 RESID 84 (A): CA 52.862 52.862 52.031 0.831 RESID 84 (A): CB 19.761 19.761 20.588 -0.827 RESID 84 (A): H 9.051 9.051 8.570 0.481 RESID 85 (T): HA 4.767 4.767 5.076 -0.309 RESID 85 (T): CB 70.557 70.557 71.435 -0.878 RESID 86 (K): N 120.733 120.733 121.340 -0.607 RESID 86 (K): HA 4.460 4.460 4.301 0.159 RESID 86 (K): CB 32.313 32.313 31.826 0.487 RESID 86 (K): H 8.517 8.517 7.987 0.530 RESID 87 (P): HA 4.433 4.433 4.201 0.232 RESID 87 (P): CA 63.096 63.096 62.564 0.532 RESID 87 (P): CB 32.118 32.118 31.568 0.550 RESID 88 (S): N 117.293 117.293 115.207 2.086 RESID 88 (S): HA 4.262 4.262 4.281 -0.019 RESID 88 (S): CA 59.204 59.204 59.595 -0.391 RESID 88 (S): CB 63.891 63.891 63.141 0.750 RESID 88 (S): H 8.508 8.508 8.273 0.235 RESID 89 (F): N 120.710 120.710 117.668 3.042 RESID 89 (F): HA 4.643 4.643 4.998 -0.355 RESID 89 (F): CA 57.469 57.469 56.489 0.980 RESID 89 (F): CB 39.240 39.240 38.356 0.884 RESID 89 (F): H 7.930 7.930 7.443 0.487 RESID 90 (E): N 121.794 121.794 120.599 1.195 RESID 90 (E): HA 4.287 4.287 4.699 -0.412 RESID 90 (E): CA 56.701 56.701 55.432 1.269 RESID 90 (E): CB 30.383 30.383 33.066 -2.683 RESID 90 (E): H 8.099 8.099 7.612 0.487 RESID 91 (S): N 116.607 116.607 115.816 0.791 RESID 91 (S): HA 4.419 4.419 4.768 -0.349 RESID 91 (S): CA 59.090 59.090 56.841 2.249 RESID 91 (S): CB 64.011 64.011 65.020 -1.009 RESID 91 (S): H 8.194 8.194 8.616 -0.422 RESID 92 (G): N 110.531 110.531 109.195 1.336 RESID 92 (G): CA 45.493 45.493 45.513 -0.020 RESID 92 (G): H 8.395 8.395 8.684 -0.289 RESID 93 (R): N 120.515 120.515 118.554 1.961 RESID 93 (R): HA 4.398 4.398 4.676 -0.278 RESID 93 (R): CA 56.203 56.203 55.206 0.997 RESID 93 (R): CB 31.056 31.056 32.750 -1.694 RESID 93 (R): H 8.046 8.046 7.488 0.558 RESID 94 (R): N 123.050 123.050 119.783 3.267 RESID 94 (R): HA 4.408 4.408 4.665 -0.257 RESID 94 (R): CB 31.051 31.051 32.223 -1.172 RESID 94 (R): H 8.403 8.403 8.383 0.020 N HA C CA CB H RESID 3 (E): 3.474 0.075 ----- -0.399 1.517 0.664 RESID 4 (A): -3.839 -0.531 ----- 3.197 -0.432 0.138 RESID 5 (D): -4.520 0.135 ----- ----- 0.304 0.146 RESID 7 (P): ----- 0.338 ----- 0.094 0.237 ----- RESID 8 (G): -1.724 ----- ----- 0.415 ----- 0.501 RESID 9 (K): -1.803 -0.204 ----- 0.524 0.834 0.087 RESID 10 (L): 0.637 -0.271 ----- 0.311 -0.991 0.396 RESID 11 (F): -0.626 -0.382 ----- 1.379 -0.806 0.014 RESID 12 (I): 0.219 0.086 ----- ----- 2.169 -0.178 RESID 13 (G): 0.024 ----- ----- 0.360 ----- 1.390 RESID 14 (G): -4.553 ----- ----- 1.017 ----- -0.598 RESID 15 (L): -4.726 -0.022 ----- -0.621 1.147 -0.207 RESID 16 (N): 1.958 -0.052 ----- ----- -1.460 1.569 RESID 17 (T): 9.617 -0.292 ----- 1.276 -0.231 0.135 RESID 18 (E): 0.173 -0.125 ----- 0.353 0.546 0.182 RESID 19 (T): 0.914 -0.182 ----- 0.852 -1.236 0.070 RESID 20 (N): 3.274 -0.048 ----- -0.925 -0.792 -0.315 RESID 21 (E): -2.984 -0.338 ----- 1.736 -0.586 1.521 RESID 22 (K): 0.163 0.051 ----- -0.053 -0.415 -0.521 RESID 23 (A): 2.290 0.039 ----- 0.528 0.406 0.436 RESID 24 (L): -2.236 -0.265 ----- 1.085 -0.128 0.509 RESID 25 (E): 0.666 -0.299 ----- 1.152 0.082 -0.146 RESID 26 (A): 0.066 0.000 ----- 0.682 -0.402 0.375 RESID 27 (V): -0.823 0.123 ----- 0.898 0.100 0.224 RESID 28 (F): -3.100 -0.442 ----- 2.787 -1.147 0.891 RESID 29 (G): 1.137 ----- ----- 0.888 ----- 0.663 RESID 30 (K): -1.567 0.058 ----- 0.399 0.320 -0.643 RESID 31 (Y): -0.986 -0.479 ----- 1.775 -1.821 0.268 RESID 32 (G): -0.892 ----- ----- -0.715 ----- -0.031 RESID 33 (R): -3.632 -0.235 ----- 2.473 -0.539 0.055 RESID 34 (I): 2.296 0.109 ----- -1.807 1.435 0.389 RESID 35 (V): -1.154 -0.033 ----- -0.155 0.150 -0.039 RESID 36 (E): -0.194 0.011 ----- 0.856 1.221 -0.441 RESID 37 (V): 2.901 0.014 ----- 0.988 -0.850 0.059 RESID 38 (L): 4.537 0.007 ----- -0.694 -1.120 0.018 RESID 39 (L): 4.951 -0.190 ----- -0.654 -1.092 0.584 RESID 40 (M): 1.294 -0.167 ----- 1.709 -2.587 -0.174 RESID 41 (K): 2.401 0.031 ----- 0.110 0.851 0.171 RESID 42 (D): 2.102 0.161 ----- ----- 0.001 0.050 RESID 43 (R): 4.101 -0.057 ----- 1.186 -0.394 0.357 RESID 44 (E): -0.077 -0.107 ----- 1.270 -0.437 -0.257 RESID 45 (T): -1.856 -0.176 ----- 0.538 0.551 0.352 RESID 46 (N): 0.862 0.020 ----- 0.111 1.444 0.403 RESID 47 (K): -1.483 0.071 ----- 0.451 0.784 0.176 RESID 48 (S): -3.703 -0.054 ----- -1.162 1.191 0.032 RESID 49 (R): -0.674 0.161 ----- 0.601 1.757 0.380 RESID 50 (G): 0.465 ----- ----- 0.344 ----- 0.731 RESID 51 (F): -3.661 -0.362 ----- 1.130 -0.365 -0.257 RESID 52 (A): 0.538 -0.013 ----- -1.280 3.520 1.098 RESID 53 (F): -1.788 -0.089 ----- -0.438 -1.655 0.777 RESID 54 (V): 5.614 -0.056 ----- ----- 0.212 0.060 RESID 55 (T): -1.688 -0.143 ----- 0.440 -0.449 0.002 RESID 56 (F): 3.027 -0.200 ----- 1.962 -0.041 -0.414 RESID 57 (E): 1.462 -0.232 ----- 1.458 0.175 -0.459 RESID 58 (S): 0.460 0.517 ----- -1.522 0.109 1.565 RESID 59 (P): ----- -0.505 ----- 1.417 0.502 ----- RESID 60 (A): -0.443 -0.360 ----- 2.358 -1.379 0.169 RESID 61 (D): 2.201 -0.232 ----- 0.641 0.193 -1.310 RESID 62 (A): -3.266 0.713 ----- 0.111 0.838 -0.352 RESID 63 (K): 0.212 0.115 ----- 0.170 0.048 -0.470 RESID 64 (D): 3.185 -0.039 ----- 1.231 -0.252 -0.203 RESID 65 (A): 1.637 -0.246 ----- 0.407 0.718 0.664 RESID 66 (A): -0.177 -0.199 ----- 1.623 -0.737 0.393 RESID 67 (R): 0.788 -0.197 ----- 2.205 -0.271 0.369 RESID 68 (D): -2.740 0.035 ----- ----- -0.530 -0.302 RESID 69 (M): -3.758 0.517 ----- -1.317 -0.541 0.268 RESID 70 (N): -1.691 -0.122 ----- 2.385 0.867 0.029 RESID 71 (G): 3.488 ----- ----- 0.919 ----- 0.316 RESID 72 (K): 1.183 -0.082 ----- 0.268 -1.594 0.519 RESID 73 (S): -2.280 -0.127 ----- 1.240 -0.588 -0.212 RESID 74 (L): 1.803 -0.061 ----- 0.189 -1.110 0.247 RESID 75 (D): 4.898 0.102 ----- -0.569 -1.405 0.348 RESID 76 (G): -2.604 ----- ----- 0.693 ----- 0.326 RESID 77 (K): -2.361 -0.037 ----- ----- 0.391 -0.713 RESID 78 (A): -1.769 -0.279 ----- -0.509 -1.154 -0.404 RESID 79 (I): 4.147 -0.374 ----- 1.954 -1.635 -0.773 RESID 80 (K): 2.513 -0.022 ----- -0.070 -1.417 -0.269 RESID 81 (V): 1.385 0.007 ----- 0.472 0.160 0.100 RESID 82 (E): -2.314 0.184 ----- ----- 1.013 0.812 RESID 83 (Q): -0.129 -0.241 ----- 0.941 -0.041 0.218 RESID 84 (A): 0.311 0.666 ----- 0.831 -0.827 0.481 RESID 85 (T): ----- -0.309 ----- ----- -0.878 ----- RESID 86 (K): -0.607 0.159 ----- ----- 0.487 0.530 RESID 87 (P): ----- 0.232 ----- 0.532 0.550 ----- RESID 88 (S): 2.086 -0.019 ----- -0.391 0.750 0.235 RESID 89 (F): 3.042 -0.355 ----- 0.980 0.884 0.487 RESID 90 (E): 1.195 -0.412 ----- 1.269 -2.683 0.487 RESID 91 (S): 0.791 -0.349 ----- 2.249 -1.009 -0.422 RESID 92 (G): 1.336 ----- ----- -0.020 ----- -0.289 RESID 93 (R): 1.961 -0.278 ----- 0.997 -1.694 0.558 RESID 94 (R): 3.267 -0.257 ----- ----- -1.172 0.020 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 88 Average Difference: -0.276 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 100 Average Difference: 0.026 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 81 Average Difference: -0.608 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 83 Average Difference: 0.135 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 88 Average Difference: -0.163 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 121.107 -0.396 RESID 2 (V): HA 4.240 4.240 4.295 -0.055 RESID 2 (V): CA 61.832 61.832 62.621 -0.789 RESID 2 (V): CB 33.321 33.321 32.178 1.143 RESID 2 (V): H 8.063 8.063 8.034 0.029 RESID 3 (E): N 124.381 124.381 121.755 2.626 RESID 3 (E): HA 4.432 4.432 4.390 0.042 RESID 3 (E): CA 55.660 55.660 55.939 -0.279 RESID 3 (E): CB 31.558 31.558 29.887 1.671 RESID 3 (E): H 8.589 8.589 8.109 0.480 RESID 4 (A): N 124.910 124.910 128.506 -3.596 RESID 4 (A): HA 4.284 4.284 4.792 -0.508 RESID 4 (A): CA 53.537 53.537 50.379 3.158 RESID 4 (A): CB 19.535 19.535 20.299 -0.764 RESID 4 (A): H 8.442 8.442 8.321 0.121 RESID 5 (D): N 119.622 119.622 125.368 -5.746 RESID 5 (D): HA 4.643 4.643 4.554 0.089 RESID 5 (D): CB 42.674 42.674 41.997 0.677 RESID 5 (D): H 8.363 8.363 8.151 0.212 RESID 7 (P): HA 4.651 4.651 4.222 0.429 RESID 7 (P): CA 64.065 64.065 64.050 0.015 RESID 7 (P): CB 31.924 31.924 31.829 0.094 RESID 8 (G): N 110.020 110.020 109.754 0.266 RESID 8 (G): CA 45.373 45.373 45.141 0.232 RESID 8 (G): H 8.879 8.879 8.590 0.289 RESID 9 (K): N 121.894 121.894 124.216 -2.322 RESID 9 (K): HA 5.137 5.137 5.306 -0.169 RESID 9 (K): CA 56.028 56.028 56.000 0.028 RESID 9 (K): CB 35.188 35.188 34.032 1.156 RESID 9 (K): H 8.011 8.011 7.595 0.416 RESID 10 (L): N 127.289 127.289 126.386 0.903 RESID 10 (L): HA 4.980 4.980 5.299 -0.319 RESID 10 (L): CA 53.494 53.494 53.084 0.410 RESID 10 (L): CB 44.494 44.494 46.049 -1.555 RESID 10 (L): H 9.536 9.536 9.117 0.419 RESID 11 (F): N 123.068 123.068 123.255 -0.187 RESID 11 (F): HA 4.418 4.418 4.736 -0.318 RESID 11 (F): CA 57.168 57.168 55.803 1.365 RESID 11 (F): CB 41.206 41.206 42.417 -1.211 RESID 11 (F): H 9.386 9.386 9.325 0.061 RESID 12 (I): N 127.476 127.476 126.652 0.824 RESID 12 (I): HA 4.813 4.813 4.691 0.122 RESID 12 (I): CB 38.791 38.791 36.820 1.971 RESID 12 (I): H 7.949 7.949 8.085 -0.136 RESID 13 (G): N 110.661 110.661 110.386 0.275 RESID 13 (G): CA 43.750 43.750 43.410 0.340 RESID 13 (G): H 8.939 8.939 7.568 1.371 RESID 14 (G): N 107.213 107.213 111.203 -3.990 RESID 14 (G): CA 45.776 45.776 44.849 0.927 RESID 14 (G): H 8.126 8.126 8.681 -0.555 RESID 15 (L): N 115.288 115.288 119.388 -4.100 RESID 15 (L): HA 4.057 4.057 4.137 -0.080 RESID 15 (L): CA 54.639 54.639 55.055 -0.416 RESID 15 (L): CB 43.295 43.295 42.244 1.051 RESID 15 (L): H 7.621 7.621 7.785 -0.164 RESID 16 (N): N 120.674 120.674 117.722 2.952 RESID 16 (N): HA 4.573 4.573 4.679 -0.106 RESID 16 (N): CB 38.631 38.631 39.674 -1.043 RESID 16 (N): H 9.597 9.597 8.540 1.057 RESID 17 (T): N 122.538 122.538 112.983 9.555 RESID 17 (T): HA 3.900 3.900 4.210 -0.310 RESID 17 (T): CA 65.542 65.542 64.273 1.269 RESID 17 (T): CB 68.594 68.594 68.891 -0.298 RESID 17 (T): H 8.807 8.807 8.610 0.197 RESID 18 (E): N 118.149 118.149 118.629 -0.480 RESID 18 (E): HA 4.361 4.361 4.529 -0.168 RESID 18 (E): CA 56.413 56.413 55.546 0.867 RESID 18 (E): CB 29.914 29.914 29.749 0.165 RESID 18 (E): H 8.757 8.757 8.156 0.601 RESID 19 (T): N 119.146 119.146 118.709 0.437 RESID 19 (T): HA 4.088 4.088 4.350 -0.262 RESID 19 (T): CA 64.959 64.959 63.692 1.267 RESID 19 (T): CB 68.536 68.536 69.796 -1.260 RESID 19 (T): H 7.627 7.627 7.604 0.023 RESID 20 (N): N 126.361 126.361 122.536 3.825 RESID 20 (N): HA 4.916 4.916 4.951 -0.035 RESID 20 (N): CA 50.998 50.998 51.948 -0.950 RESID 20 (N): CB 40.354 40.354 41.021 -0.667 RESID 20 (N): H 8.076 8.076 8.393 -0.317 RESID 21 (E): N 118.317 118.317 121.320 -3.003 RESID 21 (E): HA 3.721 3.721 4.063 -0.342 RESID 21 (E): CA 61.820 61.820 60.063 1.756 RESID 21 (E): CB 28.871 28.871 29.486 -0.615 RESID 21 (E): H 10.233 10.233 8.719 1.514 RESID 22 (K): N 118.930 118.930 118.918 0.012 RESID 22 (K): HA 4.164 4.164 4.096 0.068 RESID 22 (K): CA 58.795 58.795 59.018 -0.223 RESID 22 (K): CB 31.727 31.727 32.148 -0.421 RESID 22 (K): H 7.920 7.920 8.408 -0.488 RESID 23 (A): N 123.201 123.201 120.495 2.706 RESID 23 (A): HA 4.323 4.323 4.297 0.026 RESID 23 (A): CA 55.021 55.021 54.275 0.746 RESID 23 (A): CB 19.024 19.024 18.578 0.446 RESID 23 (A): H 7.915 7.915 7.410 0.505 RESID 24 (L): N 116.213 116.213 119.002 -2.789 RESID 24 (L): HA 4.167 4.167 4.324 -0.157 RESID 24 (L): CA 58.095 58.095 57.387 0.708 RESID 24 (L): CB 42.458 42.458 42.433 0.025 RESID 24 (L): H 7.760 7.760 7.578 0.182 RESID 25 (E): N 119.637 119.637 118.688 0.949 RESID 25 (E): HA 3.763 3.763 4.079 -0.316 RESID 25 (E): CA 60.215 60.215 58.940 1.275 RESID 25 (E): CB 29.849 29.849 29.714 0.135 RESID 25 (E): H 8.545 8.545 8.674 -0.129 RESID 26 (A): N 121.001 121.001 120.517 0.484 RESID 26 (A): HA 4.198 4.198 4.254 -0.056 RESID 26 (A): CA 55.081 55.081 54.338 0.743 RESID 26 (A): CB 18.419 18.419 18.940 -0.521 RESID 26 (A): H 7.975 7.975 7.482 0.493 RESID 27 (V): N 115.732 115.732 116.198 -0.466 RESID 27 (V): HA 3.943 3.943 3.970 -0.027 RESID 27 (V): CA 65.247 65.247 64.300 0.947 RESID 27 (V): CB 32.754 32.754 32.898 -0.144 RESID 27 (V): H 7.817 7.817 7.503 0.314 RESID 28 (F): N 115.329 115.329 117.959 -2.630 RESID 28 (F): HA 4.642 4.642 4.974 -0.332 RESID 28 (F): CA 62.702 62.702 59.641 3.061 RESID 28 (F): CB 38.284 38.284 39.433 -1.149 RESID 28 (F): H 8.607 8.607 7.803 0.804 RESID 29 (G): N 108.306 108.306 107.184 1.122 RESID 29 (G): CA 46.405 46.405 45.631 0.774 RESID 29 (G): H 8.425 8.425 7.783 0.642 RESID 30 (K): N 117.374 117.374 118.857 -1.483 RESID 30 (K): HA 4.096 4.096 4.065 0.031 RESID 30 (K): CA 57.893 57.893 57.502 0.391 RESID 30 (K): CB 31.996 31.996 31.735 0.261 RESID 30 (K): H 6.970 6.970 7.674 -0.704 RESID 31 (Y): N 115.689 115.689 116.896 -1.207 RESID 31 (Y): HA 4.295 4.295 4.790 -0.495 RESID 31 (Y): CA 59.813 59.813 58.548 1.265 RESID 31 (Y): CB 38.793 38.793 40.851 -2.058 RESID 31 (Y): H 7.741 7.741 7.569 0.172 RESID 32 (G): N 104.475 104.475 104.546 -0.071 RESID 32 (G): CA 44.596 44.596 45.461 -0.865 RESID 32 (G): H 7.401 7.401 7.507 -0.106 RESID 33 (R): N 116.936 116.936 120.996 -4.060 RESID 33 (R): HA 4.282 4.282 4.425 -0.143 RESID 33 (R): CA 57.903 57.903 55.919 1.984 RESID 33 (R): CB 30.754 30.754 31.104 -0.350 RESID 33 (R): H 8.286 8.286 8.504 -0.218 RESID 34 (I): N 128.703 128.703 126.217 2.486 RESID 34 (I): HA 4.028 4.028 3.930 0.098 RESID 34 (I): CA 60.851 60.851 62.466 -1.615 RESID 34 (I): CB 39.937 39.937 38.498 1.439 RESID 34 (I): H 8.797 8.797 8.485 0.312 RESID 35 (V): N 122.207 122.207 122.963 -0.756 RESID 35 (V): HA 4.277 4.277 4.287 -0.010 RESID 35 (V): CA 62.388 62.388 62.554 -0.166 RESID 35 (V): CB 33.054 33.054 32.976 0.078 RESID 35 (V): H 8.859 8.859 9.001 -0.142 RESID 36 (E): N 118.922 118.922 119.459 -0.537 RESID 36 (E): HA 4.535 4.535 4.528 0.007 RESID 36 (E): CA 56.844 56.844 56.086 0.758 RESID 36 (E): CB 34.132 34.132 33.317 0.815 RESID 36 (E): H 7.228 7.228 7.699 -0.471 RESID 37 (V): N 126.068 126.068 123.071 2.997 RESID 37 (V): HA 4.420 4.420 4.371 0.049 RESID 37 (V): CA 62.410 62.410 60.988 1.422 RESID 37 (V): CB 33.908 33.908 34.705 -0.797 RESID 37 (V): H 8.607 8.607 8.566 0.041 RESID 38 (L): N 129.638 129.638 125.789 3.849 RESID 38 (L): HA 4.792 4.792 4.793 -0.001 RESID 38 (L): CA 53.395 53.395 53.947 -0.551 RESID 38 (L): CB 44.538 44.538 45.353 -0.815 RESID 38 (L): H 9.052 9.052 9.004 0.048 RESID 39 (L): N 128.599 128.599 123.670 4.929 RESID 39 (L): HA 4.400 4.400 4.588 -0.188 RESID 39 (L): CA 53.997 53.997 54.481 -0.484 RESID 39 (L): CB 44.232 44.232 44.962 -0.731 RESID 39 (L): H 9.030 9.030 8.423 0.607 RESID 40 (M): N 125.937 125.937 125.278 0.659 RESID 40 (M): HA 4.595 4.595 4.756 -0.161 RESID 40 (M): CA 54.617 54.617 53.213 1.404 RESID 40 (M): CB 29.778 29.778 32.488 -2.710 RESID 40 (M): H 7.848 7.848 8.150 -0.302 RESID 41 (K): N 122.049 122.049 120.130 1.919 RESID 41 (K): HA 4.911 4.911 4.892 0.019 RESID 41 (K): CA 54.708 54.708 54.444 0.264 RESID 41 (K): CB 36.342 36.342 35.858 0.484 RESID 41 (K): H 8.444 8.444 8.063 0.381 RESID 42 (D): N 123.896 123.896 121.707 2.189 RESID 42 (D): HA 4.685 4.685 4.579 0.106 RESID 42 (D): CB 43.050 43.050 42.265 0.785 RESID 42 (D): H 8.864 8.864 8.759 0.105 RESID 43 (R): N 126.892 126.892 120.247 6.645 RESID 43 (R): HA 4.155 4.155 4.582 -0.427 RESID 43 (R): CA 58.790 58.790 56.935 1.855 RESID 43 (R): CB 30.330 30.330 30.890 -0.560 RESID 43 (R): H 8.983 8.983 8.608 0.375 RESID 44 (E): N 117.468 117.468 119.795 -2.327 RESID 44 (E): HA 4.371 4.371 4.419 -0.048 RESID 44 (E): CA 58.683 58.683 57.272 1.411 RESID 44 (E): CB 30.160 30.160 30.613 -0.453 RESID 44 (E): H 8.687 8.687 8.941 -0.254 RESID 45 (T): N 107.088 107.088 108.480 -1.392 RESID 45 (T): HA 4.447 4.447 4.475 -0.028 RESID 45 (T): CA 61.838 61.838 61.255 0.583 RESID 45 (T): CB 71.163 71.163 69.862 1.301 RESID 45 (T): H 8.172 8.172 7.626 0.546 RESID 46 (N): N 117.525 117.525 116.152 1.373 RESID 46 (N): HA 4.496 4.496 4.557 -0.061 RESID 46 (N): CA 55.027 55.027 54.869 0.158 RESID 46 (N): CB 38.541 38.541 37.286 1.255 RESID 46 (N): H 8.389 8.389 8.562 -0.172 RESID 47 (K): N 117.695 117.695 119.042 -1.347 RESID 47 (K): HA 4.457 4.457 4.411 0.046 RESID 47 (K): CA 55.547 55.547 54.803 0.744 RESID 47 (K): CB 34.068 34.068 33.532 0.536 RESID 47 (K): H 7.649 7.649 7.448 0.201 RESID 48 (S): N 116.260 116.260 119.025 -2.765 RESID 48 (S): HA 4.384 4.384 4.420 -0.036 RESID 48 (S): CA 58.462 58.462 59.681 -1.219 RESID 48 (S): CB 64.621 64.621 63.418 1.203 RESID 48 (S): H 8.787 8.787 8.572 0.215 RESID 49 (R): N 124.026 124.026 124.594 -0.568 RESID 49 (R): HA 4.459 4.459 4.238 0.221 RESID 49 (R): CA 56.741 56.741 56.275 0.466 RESID 49 (R): CB 31.900 31.900 29.856 2.044 RESID 49 (R): H 9.079 9.079 8.728 0.351 RESID 50 (G): N 106.539 106.539 106.298 0.241 RESID 50 (G): CA 45.848 45.848 45.289 0.559 RESID 50 (G): H 9.178 9.178 8.562 0.616 RESID 51 (F): N 112.056 112.056 115.119 -3.063 RESID 51 (F): HA 5.296 5.296 5.654 -0.358 RESID 51 (F): CA 55.113 55.113 54.204 0.909 RESID 51 (F): CB 41.402 41.402 41.734 -0.332 RESID 51 (F): H 7.004 7.004 7.131 -0.127 RESID 52 (A): N 120.974 120.974 120.084 0.890 RESID 52 (A): HA 4.839 4.839 4.991 -0.152 RESID 52 (A): CA 49.666 49.666 51.088 -1.422 RESID 52 (A): CB 25.592 25.592 22.065 3.527 RESID 52 (A): H 8.832 8.832 7.866 0.966 RESID 53 (F): N 113.680 113.680 114.861 -1.181 RESID 53 (F): HA 5.673 5.673 5.650 0.023 RESID 53 (F): CA 56.140 56.140 56.975 -0.835 RESID 53 (F): CB 42.661 42.661 44.249 -1.588 RESID 53 (F): H 8.710 8.710 8.005 0.705 RESID 54 (V): N 124.889 124.889 119.661 5.228 RESID 54 (V): HA 4.680 4.680 4.641 0.039 RESID 54 (V): CB 35.343 35.343 36.351 -1.008 RESID 54 (V): H 8.800 8.800 8.697 0.103 RESID 55 (T): N 123.052 123.052 125.147 -2.095 RESID 55 (T): HA 5.159 5.159 5.228 -0.069 RESID 55 (T): CA 61.912 61.912 61.512 0.400 RESID 55 (T): CB 69.698 69.698 69.713 -0.015 RESID 55 (T): H 8.943 8.943 9.007 -0.064 RESID 56 (F): N 128.514 128.514 125.908 2.606 RESID 56 (F): HA 4.815 4.815 4.944 -0.129 RESID 56 (F): CA 58.294 58.294 57.003 1.291 RESID 56 (F): CB 40.666 40.666 40.507 0.159 RESID 56 (F): H 8.917 8.917 9.322 -0.405 RESID 57 (E): N 121.809 121.809 121.492 0.317 RESID 57 (E): HA 3.952 3.952 4.206 -0.254 RESID 57 (E): CA 59.502 59.502 58.776 0.726 RESID 57 (E): CB 30.551 30.551 30.448 0.103 RESID 57 (E): H 8.240 8.240 8.876 -0.636 RESID 58 (S): N 112.478 112.478 112.614 -0.136 RESID 58 (S): HA 5.333 5.333 4.992 0.341 RESID 58 (S): CA 53.261 53.261 54.104 -0.843 RESID 58 (S): CB 64.505 64.505 64.772 -0.267 RESID 58 (S): H 9.461 9.461 7.663 1.798 RESID 59 (P): HA 4.148 4.148 4.594 -0.446 RESID 59 (P): CA 65.069 65.069 64.045 1.024 RESID 59 (P): CB 32.402 32.402 31.873 0.529 RESID 60 (A): N 120.882 120.882 120.406 0.476 RESID 60 (A): HA 4.098 4.098 4.440 -0.342 RESID 60 (A): CA 55.355 55.355 52.929 2.426 RESID 60 (A): CB 18.413 18.413 19.788 -1.375 RESID 60 (A): H 7.957 7.957 7.653 0.304 RESID 61 (D): N 120.196 120.196 120.474 -0.278 RESID 61 (D): HA 4.304 4.304 4.485 -0.181 RESID 61 (D): CA 56.972 56.972 57.091 -0.119 RESID 61 (D): CB 40.288 40.288 40.534 -0.246 RESID 61 (D): H 7.157 7.157 7.717 -0.560 RESID 62 (A): N 119.636 119.636 121.175 -1.539 RESID 62 (A): HA 3.267 3.267 2.735 0.532 RESID 62 (A): CA 54.367 54.367 54.422 -0.055 RESID 62 (A): CB 19.004 19.004 18.177 0.827 RESID 62 (A): H 6.901 6.901 7.359 -0.458 RESID 63 (K): N 117.322 117.322 118.591 -1.269 RESID 63 (K): HA 3.975 3.975 3.889 0.086 RESID 63 (K): CA 59.638 59.638 59.466 0.172 RESID 63 (K): CB 32.046 32.046 32.159 -0.113 RESID 63 (K): H 7.605 7.605 7.742 -0.137 RESID 64 (D): N 120.944 120.944 118.219 2.725 RESID 64 (D): HA 4.364 4.364 4.389 -0.025 RESID 64 (D): CA 57.495 57.495 56.435 1.060 RESID 64 (D): CB 40.504 40.504 40.914 -0.410 RESID 64 (D): H 7.488 7.488 7.696 -0.208 RESID 65 (A): N 122.197 122.197 120.655 1.542 RESID 65 (A): HA 2.353 2.353 2.665 -0.312 RESID 65 (A): CA 54.483 54.483 54.202 0.281 RESID 65 (A): CB 19.852 19.852 19.007 0.845 RESID 65 (A): H 7.806 7.806 7.159 0.647 RESID 66 (A): N 118.722 118.722 118.837 -0.115 RESID 66 (A): HA 3.859 3.859 4.062 -0.203 RESID 66 (A): CA 55.381 55.381 53.728 1.653 RESID 66 (A): CB 17.814 17.814 18.564 -0.750 RESID 66 (A): H 8.247 8.247 7.895 0.352 RESID 67 (R): N 116.529 116.529 115.921 0.608 RESID 67 (R): HA 4.106 4.106 4.304 -0.198 RESID 67 (R): CA 58.934 58.934 56.730 2.204 RESID 67 (R): CB 30.152 30.152 30.477 -0.325 RESID 67 (R): H 7.803 7.803 7.434 0.369 RESID 68 (D): N 116.394 116.394 119.197 -2.803 RESID 68 (D): HA 4.732 4.732 4.652 0.079 RESID 68 (D): CB 42.683 42.683 42.938 -0.255 RESID 68 (D): H 7.800 7.800 8.220 -0.420 RESID 69 (M): N 111.832 111.832 117.370 -5.538 RESID 69 (M): HA 4.902 4.902 4.393 0.509 RESID 69 (M): CA 53.703 53.703 55.130 -1.427 RESID 69 (M): CB 32.130 32.130 32.456 -0.326 RESID 69 (M): H 8.203 8.203 8.089 0.114 RESID 70 (N): N 116.507 116.507 117.928 -1.421 RESID 70 (N): HA 4.459 4.459 4.502 -0.043 RESID 70 (N): CA 56.973 56.973 54.745 2.228 RESID 70 (N): CB 38.772 38.772 38.138 0.634 RESID 70 (N): H 7.724 7.724 7.678 0.046 RESID 71 (G): N 117.038 117.038 112.838 4.200 RESID 71 (G): CA 45.945 45.945 45.200 0.745 RESID 71 (G): H 9.065 9.065 8.336 0.729 RESID 72 (K): N 120.950 120.950 120.351 0.599 RESID 72 (K): HA 4.435 4.435 4.566 -0.131 RESID 72 (K): CA 55.424 55.424 55.191 0.234 RESID 72 (K): CB 33.056 33.056 34.465 -1.409 RESID 72 (K): H 7.949 7.949 7.559 0.390 RESID 73 (S): N 112.847 112.847 113.925 -1.078 RESID 73 (S): HA 5.076 5.076 5.028 0.048 RESID 73 (S): CA 57.821 57.821 57.229 0.592 RESID 73 (S): CB 64.481 64.481 64.576 -0.095 RESID 73 (S): H 8.078 8.078 8.380 -0.302 RESID 74 (L): N 127.515 127.515 125.928 1.587 RESID 74 (L): HA 4.591 4.591 4.579 0.012 RESID 74 (L): CA 54.810 54.810 56.432 -1.622 RESID 74 (L): CB 44.722 44.722 42.876 1.846 RESID 74 (L): H 9.069 9.069 8.511 0.558 RESID 75 (D): N 128.803 128.803 115.548 13.255 RESID 75 (D): HA 4.341 4.341 4.740 -0.399 RESID 75 (D): CA 55.686 55.686 53.865 1.821 RESID 75 (D): CB 39.429 39.429 42.697 -3.268 RESID 75 (D): H 9.565 9.565 8.290 1.275 RESID 76 (G): N 101.959 101.959 106.941 -4.982 RESID 76 (G): CA 45.659 45.659 45.512 0.147 RESID 76 (G): H 8.447 8.447 7.662 0.785 RESID 77 (K): N 120.026 120.026 120.504 -0.478 RESID 77 (K): HA 4.712 4.712 4.690 0.022 RESID 77 (K): CB 34.902 34.902 34.145 0.757 RESID 77 (K): H 7.417 7.417 7.920 -0.503 RESID 78 (A): N 125.190 125.190 127.211 -2.021 RESID 78 (A): HA 4.537 4.537 4.698 -0.161 RESID 78 (A): CA 51.602 51.602 51.863 -0.261 RESID 78 (A): CB 18.228 18.228 19.414 -1.186 RESID 78 (A): H 8.304 8.304 8.710 -0.406 RESID 79 (I): N 119.566 119.566 116.655 2.911 RESID 79 (I): HA 4.843 4.843 5.177 -0.334 RESID 79 (I): CA 60.777 60.777 58.776 2.001 RESID 79 (I): CB 40.554 40.554 41.757 -1.203 RESID 79 (I): H 8.293 8.293 9.039 -0.746 RESID 80 (K): N 123.948 123.948 121.154 2.794 RESID 80 (K): HA 5.003 5.003 5.077 -0.074 RESID 80 (K): CA 54.328 54.328 54.330 -0.002 RESID 80 (K): CB 34.970 34.970 36.367 -1.397 RESID 80 (K): H 8.552 8.552 8.824 -0.272 RESID 81 (V): N 123.950 123.950 124.861 -0.911 RESID 81 (V): HA 5.300 5.300 5.244 0.056 RESID 81 (V): CA 61.023 61.023 60.779 0.244 RESID 81 (V): CB 34.701 34.701 34.842 -0.141 RESID 81 (V): H 8.753 8.753 8.297 0.456 RESID 82 (E): N 123.264 123.264 124.298 -1.034 RESID 82 (E): HA 4.753 4.753 4.655 0.098 RESID 82 (E): CB 34.973 34.973 33.445 1.528 RESID 82 (E): H 9.060 9.060 8.405 0.655 RESID 83 (Q): N 121.972 121.972 121.715 0.257 RESID 83 (Q): HA 4.338 4.338 4.493 -0.155 RESID 83 (Q): CA 57.364 57.364 56.205 1.159 RESID 83 (Q): CB 28.986 28.986 29.047 -0.061 RESID 83 (Q): H 8.790 8.790 8.533 0.257 RESID 84 (A): N 129.351 129.351 130.416 -1.065 RESID 84 (A): HA 5.276 5.276 4.472 0.804 RESID 84 (A): CA 52.862 52.862 52.755 0.107 RESID 84 (A): CB 19.761 19.761 20.382 -0.621 RESID 84 (A): H 9.051 9.051 8.078 0.973 RESID 85 (T): HA 4.767 4.767 5.028 -0.261 RESID 85 (T): CB 70.557 70.557 71.110 -0.553 RESID 86 (K): N 120.733 120.733 121.627 -0.894 RESID 86 (K): HA 4.460 4.460 4.361 0.099 RESID 86 (K): CB 32.313 32.313 31.739 0.574 RESID 86 (K): H 8.517 8.517 8.048 0.469 RESID 87 (P): HA 4.433 4.433 4.498 -0.065 RESID 87 (P): CA 63.096 63.096 62.733 0.363 RESID 87 (P): CB 32.118 32.118 32.294 -0.176 RESID 88 (S): N 117.293 117.293 115.975 1.318 RESID 88 (S): HA 4.262 4.262 4.435 -0.173 RESID 88 (S): CA 59.204 59.204 59.498 -0.294 RESID 88 (S): CB 63.891 63.891 63.160 0.731 RESID 88 (S): H 8.508 8.508 8.604 -0.096 RESID 89 (F): N 120.710 120.710 118.359 2.351 RESID 89 (F): HA 4.643 4.643 4.881 -0.238 RESID 89 (F): CA 57.469 57.469 56.253 1.216 RESID 89 (F): CB 39.240 39.240 38.384 0.856 RESID 89 (F): H 7.930 7.930 7.548 0.382 RESID 90 (E): N 121.794 121.794 118.487 3.307 RESID 90 (E): HA 4.287 4.287 3.681 0.606 RESID 90 (E): CA 56.701 56.701 56.877 -0.176 RESID 90 (E): CB 30.383 30.383 28.800 1.583 RESID 90 (E): H 8.099 8.099 7.409 0.690 RESID 91 (S): N 116.607 116.607 116.130 0.477 RESID 91 (S): HA 4.419 4.419 4.341 0.078 RESID 91 (S): CA 59.090 59.090 57.285 1.804 RESID 91 (S): CB 64.011 64.011 63.820 0.191 RESID 91 (S): H 8.194 8.194 8.061 0.133 RESID 92 (G): N 110.531 110.531 112.321 -1.790 RESID 92 (G): CA 45.493 45.493 45.645 -0.152 RESID 92 (G): H 8.395 8.395 8.827 -0.432 RESID 93 (R): N 120.515 120.515 117.313 3.202 RESID 93 (R): HA 4.398 4.398 3.945 0.453 RESID 93 (R): CA 56.203 56.203 57.946 -1.743 RESID 93 (R): CB 31.056 31.056 30.018 1.038 RESID 93 (R): H 8.046 8.046 8.347 -0.301 RESID 94 (R): N 123.050 123.050 118.584 4.466 RESID 94 (R): HA 4.408 4.408 4.433 -0.025 RESID 94 (R): CB 31.051 31.051 33.330 -2.279 RESID 94 (R): H 8.403 8.403 7.757 0.646 N HA C CA CB H RESID 3 (E): 2.626 0.042 ----- -0.279 1.671 0.480 RESID 4 (A): -3.596 -0.508 ----- 3.158 -0.764 0.121 RESID 5 (D): -5.746 0.089 ----- ----- 0.677 0.212 RESID 7 (P): ----- 0.429 ----- 0.015 0.094 ----- RESID 8 (G): 0.266 ----- ----- 0.232 ----- 0.289 RESID 9 (K): -2.322 -0.169 ----- 0.028 1.156 0.416 RESID 10 (L): 0.903 -0.319 ----- 0.410 -1.555 0.419 RESID 11 (F): -0.187 -0.318 ----- 1.365 -1.211 0.061 RESID 12 (I): 0.824 0.122 ----- ----- 1.971 -0.136 RESID 13 (G): 0.275 ----- ----- 0.340 ----- 1.371 RESID 14 (G): -3.990 ----- ----- 0.927 ----- -0.555 RESID 15 (L): -4.100 -0.080 ----- -0.416 1.051 -0.164 RESID 16 (N): 2.952 -0.106 ----- ----- -1.043 1.057 RESID 17 (T): 9.555 -0.310 ----- 1.269 -0.298 0.197 RESID 18 (E): -0.480 -0.168 ----- 0.867 0.165 0.601 RESID 19 (T): 0.437 -0.262 ----- 1.267 -1.260 0.023 RESID 20 (N): 3.825 -0.035 ----- -0.950 -0.667 -0.317 RESID 21 (E): -3.003 -0.342 ----- 1.756 -0.615 1.514 RESID 22 (K): 0.012 0.068 ----- -0.223 -0.421 -0.488 RESID 23 (A): 2.706 0.026 ----- 0.746 0.446 0.505 RESID 24 (L): -2.789 -0.157 ----- 0.708 0.025 0.182 RESID 25 (E): 0.949 -0.316 ----- 1.275 0.135 -0.129 RESID 26 (A): 0.484 -0.056 ----- 0.743 -0.521 0.493 RESID 27 (V): -0.466 -0.027 ----- 0.947 -0.144 0.314 RESID 28 (F): -2.630 -0.332 ----- 3.061 -1.149 0.804 RESID 29 (G): 1.122 ----- ----- 0.774 ----- 0.642 RESID 30 (K): -1.483 0.031 ----- 0.391 0.261 -0.704 RESID 31 (Y): -1.207 -0.495 ----- 1.265 -2.058 0.172 RESID 32 (G): -0.071 ----- ----- -0.865 ----- -0.106 RESID 33 (R): -4.060 -0.143 ----- 1.984 -0.350 -0.218 RESID 34 (I): 2.486 0.098 ----- -1.615 1.439 0.312 RESID 35 (V): -0.756 -0.010 ----- -0.166 0.078 -0.142 RESID 36 (E): -0.537 0.007 ----- 0.758 0.815 -0.471 RESID 37 (V): 2.997 0.049 ----- 1.422 -0.797 0.041 RESID 38 (L): 3.849 -0.001 ----- -0.551 -0.815 0.048 RESID 39 (L): 4.929 -0.188 ----- -0.484 -0.731 0.607 RESID 40 (M): 0.659 -0.161 ----- 1.404 -2.710 -0.302 RESID 41 (K): 1.919 0.019 ----- 0.264 0.484 0.381 RESID 42 (D): 2.189 0.106 ----- ----- 0.785 0.105 RESID 43 (R): 6.645 -0.427 ----- 1.855 -0.560 0.375 RESID 44 (E): -2.327 -0.048 ----- 1.411 -0.453 -0.254 RESID 45 (T): -1.392 -0.028 ----- 0.583 1.301 0.546 RESID 46 (N): 1.373 -0.061 ----- 0.158 1.255 -0.172 RESID 47 (K): -1.347 0.046 ----- 0.744 0.536 0.201 RESID 48 (S): -2.765 -0.036 ----- -1.219 1.203 0.215 RESID 49 (R): -0.568 0.221 ----- 0.466 2.044 0.351 RESID 50 (G): 0.241 ----- ----- 0.559 ----- 0.616 RESID 51 (F): -3.063 -0.358 ----- 0.909 -0.332 -0.127 RESID 52 (A): 0.890 -0.152 ----- -1.422 3.527 0.966 RESID 53 (F): -1.181 0.023 ----- -0.835 -1.588 0.705 RESID 54 (V): 5.228 0.039 ----- ----- -1.008 0.103 RESID 55 (T): -2.095 -0.069 ----- 0.400 -0.015 -0.064 RESID 56 (F): 2.606 -0.129 ----- 1.291 0.159 -0.405 RESID 57 (E): 0.317 -0.254 ----- 0.726 0.103 -0.636 RESID 58 (S): -0.136 0.341 ----- -0.843 -0.267 1.798 RESID 59 (P): ----- -0.446 ----- 1.024 0.529 ----- RESID 60 (A): 0.476 -0.342 ----- 2.426 -1.375 0.304 RESID 61 (D): -0.278 -0.181 ----- -0.119 -0.246 -0.560 RESID 62 (A): -1.539 0.532 ----- -0.055 0.827 -0.458 RESID 63 (K): -1.269 0.086 ----- 0.172 -0.113 -0.137 RESID 64 (D): 2.725 -0.025 ----- 1.060 -0.410 -0.208 RESID 65 (A): 1.542 -0.312 ----- 0.281 0.845 0.647 RESID 66 (A): -0.115 -0.203 ----- 1.653 -0.750 0.352 RESID 67 (R): 0.608 -0.198 ----- 2.204 -0.325 0.369 RESID 68 (D): -2.803 0.079 ----- ----- -0.255 -0.420 RESID 69 (M): -5.538 0.509 ----- -1.427 -0.326 0.114 RESID 70 (N): -1.421 -0.043 ----- 2.228 0.634 0.046 RESID 71 (G): 4.200 ----- ----- 0.745 ----- 0.729 RESID 72 (K): 0.599 -0.131 ----- 0.234 -1.409 0.390 RESID 73 (S): -1.078 0.048 ----- 0.592 -0.095 -0.302 RESID 74 (L): 1.587 0.012 ----- -1.622 1.846 0.558 RESID 75 (D): 13.255 -0.399 ----- 1.821 -3.268 1.275 RESID 76 (G): -4.982 ----- ----- 0.147 ----- 0.785 RESID 77 (K): -0.478 0.022 ----- ----- 0.757 -0.503 RESID 78 (A): -2.021 -0.161 ----- -0.261 -1.186 -0.406 RESID 79 (I): 2.911 -0.334 ----- 2.001 -1.203 -0.746 RESID 80 (K): 2.794 -0.074 ----- -0.002 -1.397 -0.272 RESID 81 (V): -0.911 0.056 ----- 0.244 -0.141 0.456 RESID 82 (E): -1.034 0.098 ----- ----- 1.528 0.655 RESID 83 (Q): 0.257 -0.155 ----- 1.159 -0.061 0.257 RESID 84 (A): -1.065 0.804 ----- 0.107 -0.621 0.973 RESID 85 (T): ----- -0.261 ----- ----- -0.553 ----- RESID 86 (K): -0.894 0.099 ----- ----- 0.574 0.469 RESID 87 (P): ----- -0.065 ----- 0.363 -0.176 ----- RESID 88 (S): 1.318 -0.173 ----- -0.294 0.731 -0.096 RESID 89 (F): 2.351 -0.238 ----- 1.216 0.856 0.382 RESID 90 (E): 3.307 0.606 ----- -0.176 1.583 0.690 RESID 91 (S): 0.477 0.078 ----- 1.804 0.191 0.133 RESID 92 (G): -1.790 ----- ----- -0.152 ----- -0.432 RESID 93 (R): 3.202 0.453 ----- -1.743 1.038 -0.301 RESID 94 (R): 4.466 -0.025 ----- ----- -2.279 0.646 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 88 Average Difference: -0.334 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 100 Average Difference: 0.009 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 81 Average Difference: -0.512 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 83 Average Difference: 0.037 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 88 Average Difference: -0.196 +/- 0.508 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 126.792 -6.081 RESID 2 (V): HA 4.240 4.240 4.301 -0.061 RESID 2 (V): CA 61.832 61.832 62.022 -0.190 RESID 2 (V): CB 33.321 33.321 32.576 0.745 RESID 2 (V): H 8.063 8.063 8.349 -0.286 RESID 3 (E): N 124.381 124.381 128.021 -3.640 RESID 3 (E): HA 4.432 4.432 4.623 -0.191 RESID 3 (E): CA 55.660 55.660 54.976 0.684 RESID 3 (E): CB 31.558 31.558 32.674 -1.116 RESID 3 (E): H 8.589 8.589 8.332 0.257 RESID 4 (A): N 124.910 124.910 127.058 -2.148 RESID 4 (A): HA 4.284 4.284 4.832 -0.548 RESID 4 (A): CA 53.537 53.537 50.600 2.937 RESID 4 (A): CB 19.535 19.535 20.439 -0.904 RESID 4 (A): H 8.442 8.442 8.526 -0.084 RESID 5 (D): N 119.622 119.622 124.688 -5.066 RESID 5 (D): HA 4.643 4.643 4.510 0.133 RESID 5 (D): CB 42.674 42.674 42.623 0.051 RESID 5 (D): H 8.363 8.363 8.404 -0.041 RESID 7 (P): HA 4.651 4.651 4.270 0.381 RESID 7 (P): CA 64.065 64.065 63.595 0.470 RESID 7 (P): CB 31.924 31.924 31.907 0.017 RESID 8 (G): N 110.020 110.020 109.571 0.449 RESID 8 (G): CA 45.373 45.373 45.013 0.360 RESID 8 (G): H 8.879 8.879 8.386 0.493 RESID 9 (K): N 121.894 121.894 123.517 -1.623 RESID 9 (K): HA 5.137 5.137 5.483 -0.346 RESID 9 (K): CA 56.028 56.028 55.263 0.765 RESID 9 (K): CB 35.188 35.188 34.388 0.800 RESID 9 (K): H 8.011 8.011 7.600 0.411 RESID 10 (L): N 127.289 127.289 126.263 1.026 RESID 10 (L): HA 4.980 4.980 5.292 -0.312 RESID 10 (L): CA 53.494 53.494 53.131 0.363 RESID 10 (L): CB 44.494 44.494 45.800 -1.306 RESID 10 (L): H 9.536 9.536 9.049 0.487 RESID 11 (F): N 123.068 123.068 122.575 0.493 RESID 11 (F): HA 4.418 4.418 4.772 -0.354 RESID 11 (F): CA 57.168 57.168 55.825 1.343 RESID 11 (F): CB 41.206 41.206 42.509 -1.303 RESID 11 (F): H 9.386 9.386 9.279 0.107 RESID 12 (I): N 127.476 127.476 126.671 0.805 RESID 12 (I): HA 4.813 4.813 4.729 0.084 RESID 12 (I): CB 38.791 38.791 36.613 2.178 RESID 12 (I): H 7.949 7.949 8.030 -0.081 RESID 13 (G): N 110.661 110.661 110.050 0.611 RESID 13 (G): CA 43.750 43.750 43.612 0.138 RESID 13 (G): H 8.939 8.939 7.633 1.306 RESID 14 (G): N 107.213 107.213 110.962 -3.749 RESID 14 (G): CA 45.776 45.776 44.759 1.017 RESID 14 (G): H 8.126 8.126 8.613 -0.487 RESID 15 (L): N 115.288 115.288 119.041 -3.753 RESID 15 (L): HA 4.057 4.057 4.076 -0.019 RESID 15 (L): CA 54.639 54.639 55.169 -0.530 RESID 15 (L): CB 43.295 43.295 42.102 1.193 RESID 15 (L): H 7.621 7.621 7.968 -0.347 RESID 16 (N): N 120.674 120.674 117.523 3.151 RESID 16 (N): HA 4.573 4.573 4.597 -0.024 RESID 16 (N): CB 38.631 38.631 39.119 -0.488 RESID 16 (N): H 9.597 9.597 8.579 1.018 RESID 17 (T): N 122.538 122.538 106.685 15.853 RESID 17 (T): HA 3.900 3.900 3.961 -0.061 RESID 17 (T): CA 65.542 65.542 64.358 1.184 RESID 17 (T): CB 68.594 68.594 67.528 1.066 RESID 17 (T): H 8.807 8.807 8.333 0.474 RESID 18 (E): N 118.149 118.149 119.005 -0.856 RESID 18 (E): HA 4.361 4.361 4.365 -0.004 RESID 18 (E): CA 56.413 56.413 56.729 -0.316 RESID 18 (E): CB 29.914 29.914 29.428 0.486 RESID 18 (E): H 8.757 8.757 8.540 0.217 RESID 19 (T): N 119.146 119.146 114.997 4.149 RESID 19 (T): HA 4.088 4.088 4.303 -0.215 RESID 19 (T): CA 64.959 64.959 63.099 1.859 RESID 19 (T): CB 68.536 68.536 69.631 -1.095 RESID 19 (T): H 7.627 7.627 7.897 -0.270 RESID 20 (N): N 126.361 126.361 121.776 4.585 RESID 20 (N): HA 4.916 4.916 4.920 -0.004 RESID 20 (N): CA 50.998 50.998 51.822 -0.824 RESID 20 (N): CB 40.354 40.354 40.387 -0.033 RESID 20 (N): H 8.076 8.076 8.146 -0.070 RESID 21 (E): N 118.317 118.317 120.323 -2.006 RESID 21 (E): HA 3.721 3.721 4.038 -0.317 RESID 21 (E): CA 61.820 61.820 60.183 1.637 RESID 21 (E): CB 28.871 28.871 29.445 -0.574 RESID 21 (E): H 10.233 10.233 8.796 1.437 RESID 22 (K): N 118.930 118.930 118.547 0.383 RESID 22 (K): HA 4.164 4.164 4.102 0.062 RESID 22 (K): CA 58.795 58.795 58.821 -0.026 RESID 22 (K): CB 31.727 31.727 32.206 -0.479 RESID 22 (K): H 7.920 7.920 8.434 -0.514 RESID 23 (A): N 123.201 123.201 120.703 2.498 RESID 23 (A): HA 4.323 4.323 4.295 0.028 RESID 23 (A): CA 55.021 55.021 54.240 0.781 RESID 23 (A): CB 19.024 19.024 18.621 0.403 RESID 23 (A): H 7.915 7.915 7.488 0.427 RESID 24 (L): N 116.213 116.213 118.988 -2.775 RESID 24 (L): HA 4.167 4.167 4.294 -0.127 RESID 24 (L): CA 58.095 58.095 57.486 0.610 RESID 24 (L): CB 42.458 42.458 42.425 0.033 RESID 24 (L): H 7.760 7.760 7.661 0.099 RESID 25 (E): N 119.637 119.637 118.679 0.958 RESID 25 (E): HA 3.763 3.763 4.080 -0.317 RESID 25 (E): CA 60.215 60.215 58.951 1.264 RESID 25 (E): CB 29.849 29.849 29.683 0.166 RESID 25 (E): H 8.545 8.545 8.330 0.215 RESID 26 (A): N 121.001 121.001 120.480 0.521 RESID 26 (A): HA 4.198 4.198 4.264 -0.066 RESID 26 (A): CA 55.081 55.081 54.303 0.778 RESID 26 (A): CB 18.419 18.419 18.941 -0.522 RESID 26 (A): H 7.975 7.975 7.493 0.482 RESID 27 (V): N 115.732 115.732 116.226 -0.494 RESID 27 (V): HA 3.943 3.943 3.965 -0.022 RESID 27 (V): CA 65.247 65.247 64.270 0.977 RESID 27 (V): CB 32.754 32.754 32.875 -0.121 RESID 27 (V): H 7.817 7.817 7.479 0.338 RESID 28 (F): N 115.329 115.329 117.836 -2.507 RESID 28 (F): HA 4.642 4.642 4.980 -0.338 RESID 28 (F): CA 62.702 62.702 59.377 3.325 RESID 28 (F): CB 38.284 38.284 39.382 -1.098 RESID 28 (F): H 8.607 8.607 7.748 0.859 RESID 29 (G): N 108.306 108.306 107.274 1.032 RESID 29 (G): CA 46.405 46.405 45.640 0.765 RESID 29 (G): H 8.425 8.425 7.776 0.649 RESID 30 (K): N 117.374 117.374 118.914 -1.540 RESID 30 (K): HA 4.096 4.096 4.072 0.024 RESID 30 (K): CA 57.893 57.893 57.492 0.401 RESID 30 (K): CB 31.996 31.996 31.757 0.239 RESID 30 (K): H 6.970 6.970 7.706 -0.736 RESID 31 (Y): N 115.689 115.689 116.941 -1.252 RESID 31 (Y): HA 4.295 4.295 4.787 -0.492 RESID 31 (Y): CA 59.813 59.813 58.571 1.242 RESID 31 (Y): CB 38.793 38.793 40.916 -2.123 RESID 31 (Y): H 7.741 7.741 7.568 0.173 RESID 32 (G): N 104.475 104.475 104.390 0.085 RESID 32 (G): CA 44.596 44.596 45.503 -0.907 RESID 32 (G): H 7.401 7.401 7.549 -0.148 RESID 33 (R): N 116.936 116.936 120.707 -3.771 RESID 33 (R): HA 4.282 4.282 4.406 -0.124 RESID 33 (R): CA 57.903 57.903 55.983 1.920 RESID 33 (R): CB 30.754 30.754 30.656 0.098 RESID 33 (R): H 8.286 8.286 8.527 -0.241 RESID 34 (I): N 128.703 128.703 125.635 3.068 RESID 34 (I): HA 4.028 4.028 3.973 0.055 RESID 34 (I): CA 60.851 60.851 62.173 -1.322 RESID 34 (I): CB 39.937 39.937 38.820 1.117 RESID 34 (I): H 8.797 8.797 8.481 0.316 RESID 35 (V): N 122.207 122.207 122.990 -0.783 RESID 35 (V): HA 4.277 4.277 4.301 -0.024 RESID 35 (V): CA 62.388 62.388 62.636 -0.248 RESID 35 (V): CB 33.054 33.054 32.886 0.168 RESID 35 (V): H 8.859 8.859 8.906 -0.047 RESID 36 (E): N 118.922 118.922 118.439 0.483 RESID 36 (E): HA 4.535 4.535 4.529 0.006 RESID 36 (E): CA 56.844 56.844 55.970 0.874 RESID 36 (E): CB 34.132 34.132 33.391 0.741 RESID 36 (E): H 7.228 7.228 7.669 -0.441 RESID 37 (V): N 126.068 126.068 123.369 2.699 RESID 37 (V): HA 4.420 4.420 4.310 0.110 RESID 37 (V): CA 62.410 62.410 61.216 1.194 RESID 37 (V): CB 33.908 33.908 34.811 -0.903 RESID 37 (V): H 8.607 8.607 8.549 0.058 RESID 38 (L): N 129.638 129.638 126.205 3.433 RESID 38 (L): HA 4.792 4.792 4.839 -0.047 RESID 38 (L): CA 53.395 53.395 53.757 -0.362 RESID 38 (L): CB 44.538 44.538 45.087 -0.549 RESID 38 (L): H 9.052 9.052 8.959 0.093 RESID 39 (L): N 128.599 128.599 123.420 5.179 RESID 39 (L): HA 4.400 4.400 4.539 -0.139 RESID 39 (L): CA 53.997 53.997 54.351 -0.354 RESID 39 (L): CB 44.232 44.232 44.456 -0.224 RESID 39 (L): H 9.030 9.030 8.395 0.635 RESID 40 (M): N 125.937 125.937 125.205 0.732 RESID 40 (M): HA 4.595 4.595 4.758 -0.163 RESID 40 (M): CA 54.617 54.617 53.231 1.385 RESID 40 (M): CB 29.778 29.778 32.691 -2.913 RESID 40 (M): H 7.848 7.848 8.135 -0.287 RESID 41 (K): N 122.049 122.049 119.874 2.175 RESID 41 (K): HA 4.911 4.911 4.715 0.196 RESID 41 (K): CA 54.708 54.708 54.633 0.075 RESID 41 (K): CB 36.342 36.342 35.442 0.900 RESID 41 (K): H 8.444 8.444 8.282 0.162 RESID 42 (D): N 123.896 123.896 121.765 2.131 RESID 42 (D): HA 4.685 4.685 4.496 0.189 RESID 42 (D): CB 43.050 43.050 43.068 -0.018 RESID 42 (D): H 8.864 8.864 8.735 0.129 RESID 43 (R): N 126.892 126.892 122.741 4.151 RESID 43 (R): HA 4.155 4.155 4.249 -0.094 RESID 43 (R): CA 58.790 58.790 57.801 0.989 RESID 43 (R): CB 30.330 30.330 30.635 -0.305 RESID 43 (R): H 8.983 8.983 8.570 0.413 RESID 44 (E): N 117.468 117.468 117.986 -0.518 RESID 44 (E): HA 4.371 4.371 4.409 -0.038 RESID 44 (E): CA 58.683 58.683 57.332 1.351 RESID 44 (E): CB 30.160 30.160 30.224 -0.064 RESID 44 (E): H 8.687 8.687 8.981 -0.294 RESID 45 (T): N 107.088 107.088 109.724 -2.636 RESID 45 (T): HA 4.447 4.447 4.439 0.008 RESID 45 (T): CA 61.838 61.838 61.197 0.641 RESID 45 (T): CB 71.163 71.163 69.965 1.198 RESID 45 (T): H 8.172 8.172 7.645 0.527 RESID 46 (N): N 117.525 117.525 117.446 0.079 RESID 46 (N): HA 4.496 4.496 4.527 -0.031 RESID 46 (N): CA 55.027 55.027 54.798 0.229 RESID 46 (N): CB 38.541 38.541 37.701 0.840 RESID 46 (N): H 8.389 8.389 8.557 -0.168 RESID 47 (K): N 117.695 117.695 119.014 -1.319 RESID 47 (K): HA 4.457 4.457 4.377 0.080 RESID 47 (K): CA 55.547 55.547 55.362 0.185 RESID 47 (K): CB 34.068 34.068 33.279 0.789 RESID 47 (K): H 7.649 7.649 7.454 0.195 RESID 48 (S): N 116.260 116.260 117.484 -1.224 RESID 48 (S): HA 4.384 4.384 4.383 0.001 RESID 48 (S): CA 58.462 58.462 58.923 -0.461 RESID 48 (S): CB 64.621 64.621 63.644 0.977 RESID 48 (S): H 8.787 8.787 8.862 -0.075 RESID 49 (R): N 124.026 124.026 125.335 -1.309 RESID 49 (R): HA 4.459 4.459 4.240 0.219 RESID 49 (R): CA 56.741 56.741 56.497 0.244 RESID 49 (R): CB 31.900 31.900 29.871 2.029 RESID 49 (R): H 9.079 9.079 8.635 0.444 RESID 50 (G): N 106.539 106.539 106.744 -0.205 RESID 50 (G): CA 45.848 45.848 45.493 0.355 RESID 50 (G): H 9.178 9.178 8.109 1.069 RESID 51 (F): N 112.056 112.056 114.981 -2.925 RESID 51 (F): HA 5.296 5.296 5.594 -0.298 RESID 51 (F): CA 55.113 55.113 54.105 1.008 RESID 51 (F): CB 41.402 41.402 41.535 -0.133 RESID 51 (F): H 7.004 7.004 7.055 -0.051 RESID 52 (A): N 120.974 120.974 119.888 1.086 RESID 52 (A): HA 4.839 4.839 4.962 -0.123 RESID 52 (A): CA 49.666 49.666 50.907 -1.241 RESID 52 (A): CB 25.592 25.592 22.102 3.490 RESID 52 (A): H 8.832 8.832 7.580 1.252 RESID 53 (F): N 113.680 113.680 115.020 -1.340 RESID 53 (F): HA 5.673 5.673 5.669 0.004 RESID 53 (F): CA 56.140 56.140 56.564 -0.424 RESID 53 (F): CB 42.661 42.661 44.191 -1.530 RESID 53 (F): H 8.710 8.710 7.997 0.713 RESID 54 (V): N 124.889 124.889 119.870 5.019 RESID 54 (V): HA 4.680 4.680 4.693 -0.013 RESID 54 (V): CB 35.343 35.343 35.952 -0.609 RESID 54 (V): H 8.800 8.800 8.529 0.271 RESID 55 (T): N 123.052 123.052 125.308 -2.256 RESID 55 (T): HA 5.159 5.159 5.327 -0.168 RESID 55 (T): CA 61.912 61.912 61.644 0.268 RESID 55 (T): CB 69.698 69.698 69.706 -0.008 RESID 55 (T): H 8.943 8.943 9.035 -0.092 RESID 56 (F): N 128.514 128.514 125.867 2.647 RESID 56 (F): HA 4.815 4.815 4.803 0.012 RESID 56 (F): CA 58.294 58.294 57.075 1.219 RESID 56 (F): CB 40.666 40.666 40.409 0.257 RESID 56 (F): H 8.917 8.917 9.479 -0.562 RESID 57 (E): N 121.809 121.809 121.493 0.316 RESID 57 (E): HA 3.952 3.952 4.225 -0.273 RESID 57 (E): CA 59.502 59.502 58.429 1.073 RESID 57 (E): CB 30.551 30.551 30.605 -0.054 RESID 57 (E): H 8.240 8.240 8.546 -0.306 RESID 58 (S): N 112.478 112.478 112.905 -0.427 RESID 58 (S): HA 5.333 5.333 4.971 0.362 RESID 58 (S): CA 53.261 53.261 54.109 -0.848 RESID 58 (S): CB 64.505 64.505 64.725 -0.220 RESID 58 (S): H 9.461 9.461 7.759 1.702 RESID 59 (P): HA 4.148 4.148 4.573 -0.425 RESID 59 (P): CA 65.069 65.069 64.063 1.006 RESID 59 (P): CB 32.402 32.402 31.960 0.442 RESID 60 (A): N 120.882 120.882 120.357 0.525 RESID 60 (A): HA 4.098 4.098 4.447 -0.349 RESID 60 (A): CA 55.355 55.355 52.882 2.473 RESID 60 (A): CB 18.413 18.413 19.760 -1.347 RESID 60 (A): H 7.957 7.957 7.635 0.322 RESID 61 (D): N 120.196 120.196 120.662 -0.466 RESID 61 (D): HA 4.304 4.304 4.502 -0.198 RESID 61 (D): CA 56.972 56.972 57.066 -0.094 RESID 61 (D): CB 40.288 40.288 40.577 -0.289 RESID 61 (D): H 7.157 7.157 7.708 -0.551 RESID 62 (A): N 119.636 119.636 121.217 -1.581 RESID 62 (A): HA 3.267 3.267 2.705 0.562 RESID 62 (A): CA 54.367 54.367 54.343 0.024 RESID 62 (A): CB 19.004 19.004 18.148 0.856 RESID 62 (A): H 6.901 6.901 7.363 -0.462 RESID 63 (K): N 117.322 117.322 118.100 -0.778 RESID 63 (K): HA 3.975 3.975 3.865 0.110 RESID 63 (K): CA 59.638 59.638 59.718 -0.080 RESID 63 (K): CB 32.046 32.046 32.098 -0.052 RESID 63 (K): H 7.605 7.605 7.803 -0.198 RESID 64 (D): N 120.944 120.944 118.060 2.884 RESID 64 (D): HA 4.364 4.364 4.381 -0.017 RESID 64 (D): CA 57.495 57.495 56.549 0.946 RESID 64 (D): CB 40.504 40.504 40.934 -0.430 RESID 64 (D): H 7.488 7.488 7.747 -0.259 RESID 65 (A): N 122.197 122.197 120.480 1.717 RESID 65 (A): HA 2.353 2.353 2.844 -0.491 RESID 65 (A): CA 54.483 54.483 54.191 0.291 RESID 65 (A): CB 19.852 19.852 19.020 0.832 RESID 65 (A): H 7.806 7.806 7.134 0.672 RESID 66 (A): N 118.722 118.722 118.716 0.006 RESID 66 (A): HA 3.859 3.859 4.098 -0.239 RESID 66 (A): CA 55.381 55.381 53.628 1.753 RESID 66 (A): CB 17.814 17.814 18.498 -0.684 RESID 66 (A): H 8.247 8.247 7.790 0.458 RESID 67 (R): N 116.529 116.529 115.324 1.205 RESID 67 (R): HA 4.106 4.106 4.352 -0.246 RESID 67 (R): CA 58.934 58.934 56.781 2.153 RESID 67 (R): CB 30.152 30.152 30.699 -0.547 RESID 67 (R): H 7.803 7.803 7.388 0.415 RESID 68 (D): N 116.394 116.394 118.188 -1.794 RESID 68 (D): HA 4.732 4.732 4.712 0.020 RESID 68 (D): CB 42.683 42.683 42.875 -0.192 RESID 68 (D): H 7.800 7.800 7.881 -0.081 RESID 69 (M): N 111.832 111.832 117.529 -5.697 RESID 69 (M): HA 4.902 4.902 4.436 0.466 RESID 69 (M): CA 53.703 53.703 54.697 -0.994 RESID 69 (M): CB 32.130 32.130 32.480 -0.350 RESID 69 (M): H 8.203 8.203 8.033 0.170 RESID 70 (N): N 116.507 116.507 117.914 -1.407 RESID 70 (N): HA 4.459 4.459 4.583 -0.124 RESID 70 (N): CA 56.973 56.973 54.703 2.270 RESID 70 (N): CB 38.772 38.772 38.508 0.264 RESID 70 (N): H 7.724 7.724 7.638 0.086 RESID 71 (G): N 117.038 117.038 113.815 3.223 RESID 71 (G): CA 45.945 45.945 45.559 0.386 RESID 71 (G): H 9.065 9.065 8.205 0.860 RESID 72 (K): N 120.950 120.950 120.599 0.351 RESID 72 (K): HA 4.435 4.435 4.559 -0.124 RESID 72 (K): CA 55.424 55.424 54.898 0.526 RESID 72 (K): CB 33.056 33.056 33.586 -0.530 RESID 72 (K): H 7.949 7.949 7.494 0.455 RESID 73 (S): N 112.847 112.847 113.323 -0.476 RESID 73 (S): HA 5.076 5.076 5.146 -0.070 RESID 73 (S): CA 57.821 57.821 56.629 1.192 RESID 73 (S): CB 64.481 64.481 64.901 -0.420 RESID 73 (S): H 8.078 8.078 8.391 -0.313 RESID 74 (L): N 127.515 127.515 124.192 3.323 RESID 74 (L): HA 4.591 4.591 4.721 -0.130 RESID 74 (L): CA 54.810 54.810 53.714 1.096 RESID 74 (L): CB 44.722 44.722 45.167 -0.445 RESID 74 (L): H 9.069 9.069 8.785 0.284 RESID 75 (D): N 128.803 128.803 124.177 4.626 RESID 75 (D): HA 4.341 4.341 4.249 0.092 RESID 75 (D): CA 55.686 55.686 56.172 -0.486 RESID 75 (D): CB 39.429 39.429 40.913 -1.484 RESID 75 (D): H 9.565 9.565 9.191 0.374 RESID 76 (G): N 101.959 101.959 104.464 -2.505 RESID 76 (G): CA 45.659 45.659 44.942 0.717 RESID 76 (G): H 8.447 8.447 8.115 0.332 RESID 77 (K): N 120.026 120.026 122.080 -2.054 RESID 77 (K): HA 4.712 4.712 4.755 -0.043 RESID 77 (K): CB 34.902 34.902 34.898 0.004 RESID 77 (K): H 7.417 7.417 8.082 -0.665 RESID 78 (A): N 125.190 125.190 126.786 -1.596 RESID 78 (A): HA 4.537 4.537 4.871 -0.334 RESID 78 (A): CA 51.602 51.602 52.124 -0.522 RESID 78 (A): CB 18.228 18.228 19.405 -1.177 RESID 78 (A): H 8.304 8.304 8.667 -0.363 RESID 79 (I): N 119.566 119.566 115.828 3.738 RESID 79 (I): HA 4.843 4.843 5.233 -0.390 RESID 79 (I): CA 60.777 60.777 58.815 1.962 RESID 79 (I): CB 40.554 40.554 42.116 -1.562 RESID 79 (I): H 8.293 8.293 8.737 -0.444 RESID 80 (K): N 123.948 123.948 120.483 3.465 RESID 80 (K): HA 5.003 5.003 5.031 -0.028 RESID 80 (K): CA 54.328 54.328 54.068 0.260 RESID 80 (K): CB 34.970 34.970 36.297 -1.327 RESID 80 (K): H 8.552 8.552 8.721 -0.169 RESID 81 (V): N 123.950 123.950 125.199 -1.249 RESID 81 (V): HA 5.300 5.300 5.215 0.085 RESID 81 (V): CA 61.023 61.023 60.738 0.285 RESID 81 (V): CB 34.701 34.701 33.927 0.774 RESID 81 (V): H 8.753 8.753 8.800 -0.047 RESID 82 (E): N 123.264 123.264 124.588 -1.324 RESID 82 (E): HA 4.753 4.753 4.673 0.080 RESID 82 (E): CB 34.973 34.973 33.969 1.004 RESID 82 (E): H 9.060 9.060 8.326 0.734 RESID 83 (Q): N 121.972 121.972 122.741 -0.769 RESID 83 (Q): HA 4.338 4.338 4.512 -0.174 RESID 83 (Q): CA 57.364 57.364 56.517 0.847 RESID 83 (Q): CB 28.986 28.986 28.879 0.107 RESID 83 (Q): H 8.790 8.790 8.511 0.279 RESID 84 (A): N 129.351 129.351 130.662 -1.311 RESID 84 (A): HA 5.276 5.276 4.613 0.663 RESID 84 (A): CA 52.862 52.862 52.261 0.601 RESID 84 (A): CB 19.761 19.761 20.733 -0.972 RESID 84 (A): H 9.051 9.051 8.687 0.364 RESID 85 (T): HA 4.767 4.767 4.780 -0.013 RESID 85 (T): CB 70.557 70.557 71.155 -0.598 RESID 86 (K): N 120.733 120.733 121.254 -0.521 RESID 86 (K): HA 4.460 4.460 4.540 -0.080 RESID 86 (K): CB 32.313 32.313 31.901 0.411 RESID 86 (K): H 8.517 8.517 8.010 0.507 RESID 87 (P): HA 4.433 4.433 4.508 -0.075 RESID 87 (P): CA 63.096 63.096 62.587 0.509 RESID 87 (P): CB 32.118 32.118 32.453 -0.334 RESID 88 (S): N 117.293 117.293 114.559 2.734 RESID 88 (S): HA 4.262 4.262 4.408 -0.146 RESID 88 (S): CA 59.204 59.204 59.147 0.057 RESID 88 (S): CB 63.891 63.891 63.452 0.439 RESID 88 (S): H 8.508 8.508 8.469 0.039 RESID 89 (F): N 120.710 120.710 117.590 3.120 RESID 89 (F): HA 4.643 4.643 4.958 -0.315 RESID 89 (F): CA 57.469 57.469 56.698 0.771 RESID 89 (F): CB 39.240 39.240 38.254 0.986 RESID 89 (F): H 7.930 7.930 7.733 0.197 RESID 90 (E): N 121.794 121.794 118.976 2.818 RESID 90 (E): HA 4.287 4.287 4.483 -0.196 RESID 90 (E): CA 56.701 56.701 55.200 1.501 RESID 90 (E): CB 30.383 30.383 32.942 -2.559 RESID 90 (E): H 8.099 8.099 7.187 0.912 RESID 91 (S): N 116.607 116.607 117.350 -0.743 RESID 91 (S): HA 4.419 4.419 4.703 -0.284 RESID 91 (S): CA 59.090 59.090 57.051 2.039 RESID 91 (S): CB 64.011 64.011 63.839 0.172 RESID 91 (S): H 8.194 8.194 8.842 -0.648 RESID 92 (G): N 110.531 110.531 109.062 1.469 RESID 92 (G): CA 45.493 45.493 45.746 -0.253 RESID 92 (G): H 8.395 8.395 8.523 -0.128 RESID 93 (R): N 120.515 120.515 117.918 2.597 RESID 93 (R): HA 4.398 4.398 4.492 -0.094 RESID 93 (R): CA 56.203 56.203 55.974 0.229 RESID 93 (R): CB 31.056 31.056 31.634 -0.578 RESID 93 (R): H 8.046 8.046 8.280 -0.234 RESID 94 (R): N 123.050 123.050 119.234 3.816 RESID 94 (R): HA 4.408 4.408 4.735 -0.327 RESID 94 (R): CB 31.051 31.051 33.021 -1.970 RESID 94 (R): H 8.403 8.403 8.051 0.352 N HA C CA CB H RESID 3 (E): -3.640 -0.191 ----- 0.684 -1.116 0.257 RESID 4 (A): -2.148 -0.548 ----- 2.937 -0.904 -0.084 RESID 5 (D): -5.066 0.133 ----- ----- 0.051 -0.041 RESID 7 (P): ----- 0.381 ----- 0.470 0.017 ----- RESID 8 (G): 0.449 ----- ----- 0.360 ----- 0.493 RESID 9 (K): -1.623 -0.346 ----- 0.765 0.800 0.411 RESID 10 (L): 1.026 -0.312 ----- 0.363 -1.306 0.487 RESID 11 (F): 0.493 -0.354 ----- 1.343 -1.303 0.107 RESID 12 (I): 0.805 0.084 ----- ----- 2.178 -0.081 RESID 13 (G): 0.611 ----- ----- 0.138 ----- 1.306 RESID 14 (G): -3.749 ----- ----- 1.017 ----- -0.487 RESID 15 (L): -3.753 -0.019 ----- -0.530 1.193 -0.347 RESID 16 (N): 3.151 -0.024 ----- ----- -0.488 1.018 RESID 17 (T): 15.853 -0.061 ----- 1.184 1.066 0.474 RESID 18 (E): -0.856 -0.004 ----- -0.316 0.486 0.217 RESID 19 (T): 4.149 -0.215 ----- 1.859 -1.095 -0.270 RESID 20 (N): 4.585 -0.004 ----- -0.824 -0.033 -0.070 RESID 21 (E): -2.006 -0.317 ----- 1.637 -0.574 1.437 RESID 22 (K): 0.383 0.062 ----- -0.026 -0.479 -0.514 RESID 23 (A): 2.498 0.028 ----- 0.781 0.403 0.427 RESID 24 (L): -2.775 -0.127 ----- 0.610 0.033 0.099 RESID 25 (E): 0.958 -0.317 ----- 1.264 0.166 0.215 RESID 26 (A): 0.521 -0.066 ----- 0.778 -0.522 0.482 RESID 27 (V): -0.494 -0.022 ----- 0.977 -0.121 0.338 RESID 28 (F): -2.507 -0.338 ----- 3.325 -1.098 0.859 RESID 29 (G): 1.032 ----- ----- 0.765 ----- 0.649 RESID 30 (K): -1.540 0.024 ----- 0.401 0.239 -0.736 RESID 31 (Y): -1.252 -0.492 ----- 1.242 -2.123 0.173 RESID 32 (G): 0.085 ----- ----- -0.907 ----- -0.148 RESID 33 (R): -3.771 -0.124 ----- 1.920 0.098 -0.241 RESID 34 (I): 3.068 0.055 ----- -1.322 1.117 0.316 RESID 35 (V): -0.783 -0.024 ----- -0.248 0.168 -0.047 RESID 36 (E): 0.483 0.006 ----- 0.874 0.741 -0.441 RESID 37 (V): 2.699 0.110 ----- 1.194 -0.903 0.058 RESID 38 (L): 3.433 -0.047 ----- -0.362 -0.549 0.093 RESID 39 (L): 5.179 -0.139 ----- -0.354 -0.224 0.635 RESID 40 (M): 0.732 -0.163 ----- 1.385 -2.913 -0.287 RESID 41 (K): 2.175 0.196 ----- 0.075 0.900 0.162 RESID 42 (D): 2.131 0.189 ----- ----- -0.018 0.129 RESID 43 (R): 4.151 -0.094 ----- 0.989 -0.305 0.413 RESID 44 (E): -0.518 -0.038 ----- 1.351 -0.064 -0.294 RESID 45 (T): -2.636 0.008 ----- 0.641 1.198 0.527 RESID 46 (N): 0.079 -0.031 ----- 0.229 0.840 -0.168 RESID 47 (K): -1.319 0.080 ----- 0.185 0.789 0.195 RESID 48 (S): -1.224 0.001 ----- -0.461 0.977 -0.075 RESID 49 (R): -1.309 0.219 ----- 0.244 2.029 0.444 RESID 50 (G): -0.205 ----- ----- 0.355 ----- 1.069 RESID 51 (F): -2.925 -0.298 ----- 1.008 -0.133 -0.051 RESID 52 (A): 1.086 -0.123 ----- -1.241 3.490 1.252 RESID 53 (F): -1.340 0.004 ----- -0.424 -1.530 0.713 RESID 54 (V): 5.019 -0.013 ----- ----- -0.609 0.271 RESID 55 (T): -2.256 -0.168 ----- 0.268 -0.008 -0.092 RESID 56 (F): 2.647 0.012 ----- 1.219 0.257 -0.562 RESID 57 (E): 0.316 -0.273 ----- 1.073 -0.054 -0.306 RESID 58 (S): -0.427 0.362 ----- -0.848 -0.220 1.702 RESID 59 (P): ----- -0.425 ----- 1.006 0.442 ----- RESID 60 (A): 0.525 -0.349 ----- 2.473 -1.347 0.322 RESID 61 (D): -0.466 -0.198 ----- -0.094 -0.289 -0.551 RESID 62 (A): -1.581 0.562 ----- 0.024 0.856 -0.462 RESID 63 (K): -0.778 0.110 ----- -0.080 -0.052 -0.198 RESID 64 (D): 2.884 -0.017 ----- 0.946 -0.430 -0.259 RESID 65 (A): 1.717 -0.491 ----- 0.291 0.832 0.672 RESID 66 (A): 0.006 -0.239 ----- 1.753 -0.684 0.458 RESID 67 (R): 1.205 -0.246 ----- 2.153 -0.547 0.415 RESID 68 (D): -1.794 0.020 ----- ----- -0.192 -0.081 RESID 69 (M): -5.697 0.466 ----- -0.994 -0.350 0.170 RESID 70 (N): -1.407 -0.124 ----- 2.270 0.264 0.086 RESID 71 (G): 3.223 ----- ----- 0.386 ----- 0.860 RESID 72 (K): 0.351 -0.124 ----- 0.526 -0.530 0.455 RESID 73 (S): -0.476 -0.070 ----- 1.192 -0.420 -0.313 RESID 74 (L): 3.323 -0.130 ----- 1.096 -0.445 0.284 RESID 75 (D): 4.626 0.092 ----- -0.486 -1.484 0.374 RESID 76 (G): -2.505 ----- ----- 0.717 ----- 0.332 RESID 77 (K): -2.054 -0.043 ----- ----- 0.004 -0.665 RESID 78 (A): -1.596 -0.334 ----- -0.522 -1.177 -0.363 RESID 79 (I): 3.738 -0.390 ----- 1.962 -1.562 -0.444 RESID 80 (K): 3.465 -0.028 ----- 0.260 -1.327 -0.169 RESID 81 (V): -1.249 0.085 ----- 0.285 0.774 -0.047 RESID 82 (E): -1.324 0.080 ----- ----- 1.004 0.734 RESID 83 (Q): -0.769 -0.174 ----- 0.847 0.107 0.279 RESID 84 (A): -1.311 0.663 ----- 0.601 -0.972 0.364 RESID 85 (T): ----- -0.013 ----- ----- -0.598 ----- RESID 86 (K): -0.521 -0.080 ----- ----- 0.411 0.507 RESID 87 (P): ----- -0.075 ----- 0.509 -0.334 ----- RESID 88 (S): 2.734 -0.146 ----- 0.057 0.439 0.039 RESID 89 (F): 3.120 -0.315 ----- 0.771 0.986 0.197 RESID 90 (E): 2.818 -0.196 ----- 1.501 -2.559 0.912 RESID 91 (S): -0.743 -0.284 ----- 2.039 0.172 -0.648 RESID 92 (G): 1.469 ----- ----- -0.253 ----- -0.128 RESID 93 (R): 2.597 -0.094 ----- 0.229 -0.578 -0.234 RESID 94 (R): 3.816 -0.327 ----- ----- -1.970 0.352 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 88 Average Difference: -0.352 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 100 Average Difference: 0.025 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 81 Average Difference: -0.609 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 83 Average Difference: 0.124 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 88 Average Difference: -0.171 +/- 0.491 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 122.582 -1.871 RESID 2 (V): HA 4.240 4.240 4.178 0.062 RESID 2 (V): CA 61.832 61.832 62.257 -0.425 RESID 2 (V): CB 33.321 33.321 31.997 1.323 RESID 2 (V): H 8.063 8.063 8.206 -0.143 RESID 3 (E): N 124.381 124.381 121.185 3.196 RESID 3 (E): HA 4.432 4.432 4.420 0.012 RESID 3 (E): CA 55.660 55.660 56.105 -0.445 RESID 3 (E): CB 31.558 31.558 30.227 1.331 RESID 3 (E): H 8.589 8.589 7.997 0.592 RESID 4 (A): N 124.910 124.910 126.881 -1.971 RESID 4 (A): HA 4.284 4.284 4.498 -0.214 RESID 4 (A): CA 53.537 53.537 51.340 2.197 RESID 4 (A): CB 19.535 19.535 21.314 -1.779 RESID 4 (A): H 8.442 8.442 8.097 0.345 RESID 5 (D): N 119.622 119.622 126.372 -6.750 RESID 5 (D): HA 4.643 4.643 4.516 0.127 RESID 5 (D): CB 42.674 42.674 39.947 2.727 RESID 5 (D): H 8.363 8.363 8.752 -0.389 RESID 7 (P): HA 4.651 4.651 4.217 0.434 RESID 7 (P): CA 64.065 64.065 63.489 0.576 RESID 7 (P): CB 31.924 31.924 31.862 0.062 RESID 8 (G): N 110.020 110.020 108.567 1.453 RESID 8 (G): CA 45.373 45.373 45.020 0.353 RESID 8 (G): H 8.879 8.879 8.528 0.351 RESID 9 (K): N 121.894 121.894 123.722 -1.828 RESID 9 (K): HA 5.137 5.137 5.461 -0.324 RESID 9 (K): CA 56.028 56.028 55.269 0.759 RESID 9 (K): CB 35.188 35.188 34.426 0.762 RESID 9 (K): H 8.011 8.011 7.622 0.389 RESID 10 (L): N 127.289 127.289 126.139 1.150 RESID 10 (L): HA 4.980 4.980 5.319 -0.339 RESID 10 (L): CA 53.494 53.494 53.163 0.331 RESID 10 (L): CB 44.494 44.494 45.757 -1.262 RESID 10 (L): H 9.536 9.536 9.131 0.405 RESID 11 (F): N 123.068 123.068 123.225 -0.157 RESID 11 (F): HA 4.418 4.418 4.787 -0.369 RESID 11 (F): CA 57.168 57.168 55.695 1.473 RESID 11 (F): CB 41.206 41.206 42.502 -1.296 RESID 11 (F): H 9.386 9.386 9.328 0.058 RESID 12 (I): N 127.476 127.476 126.594 0.882 RESID 12 (I): HA 4.813 4.813 4.702 0.111 RESID 12 (I): CB 38.791 38.791 36.867 1.924 RESID 12 (I): H 7.949 7.949 8.060 -0.111 RESID 13 (G): N 110.661 110.661 110.437 0.224 RESID 13 (G): CA 43.750 43.750 43.508 0.242 RESID 13 (G): H 8.939 8.939 7.581 1.358 RESID 14 (G): N 107.213 107.213 111.828 -4.615 RESID 14 (G): CA 45.776 45.776 44.783 0.993 RESID 14 (G): H 8.126 8.126 8.630 -0.504 RESID 15 (L): N 115.288 115.288 119.458 -4.170 RESID 15 (L): HA 4.057 4.057 4.135 -0.078 RESID 15 (L): CA 54.639 54.639 55.060 -0.421 RESID 15 (L): CB 43.295 43.295 42.275 1.020 RESID 15 (L): H 7.621 7.621 7.953 -0.332 RESID 16 (N): N 120.674 120.674 117.929 2.745 RESID 16 (N): HA 4.573 4.573 4.719 -0.146 RESID 16 (N): CB 38.631 38.631 40.145 -1.514 RESID 16 (N): H 9.597 9.597 8.275 1.322 RESID 17 (T): N 122.538 122.538 112.306 10.232 RESID 17 (T): HA 3.900 3.900 4.160 -0.260 RESID 17 (T): CA 65.542 65.542 64.124 1.419 RESID 17 (T): CB 68.594 68.594 68.742 -0.148 RESID 17 (T): H 8.807 8.807 8.594 0.213 RESID 18 (E): N 118.149 118.149 118.261 -0.112 RESID 18 (E): HA 4.361 4.361 4.419 -0.058 RESID 18 (E): CA 56.413 56.413 56.320 0.093 RESID 18 (E): CB 29.914 29.914 29.210 0.704 RESID 18 (E): H 8.757 8.757 8.584 0.173 RESID 19 (T): N 119.146 119.146 117.758 1.388 RESID 19 (T): HA 4.088 4.088 4.220 -0.132 RESID 19 (T): CA 64.959 64.959 63.809 1.150 RESID 19 (T): CB 68.536 68.536 69.754 -1.218 RESID 19 (T): H 7.627 7.627 7.459 0.168 RESID 20 (N): N 126.361 126.361 122.614 3.747 RESID 20 (N): HA 4.916 4.916 4.906 0.010 RESID 20 (N): CA 50.998 50.998 51.926 -0.928 RESID 20 (N): CB 40.354 40.354 41.272 -0.918 RESID 20 (N): H 8.076 8.076 8.422 -0.346 RESID 21 (E): N 118.317 118.317 121.256 -2.939 RESID 21 (E): HA 3.721 3.721 4.047 -0.326 RESID 21 (E): CA 61.820 61.820 60.080 1.740 RESID 21 (E): CB 28.871 28.871 29.460 -0.589 RESID 21 (E): H 10.233 10.233 8.743 1.490 RESID 22 (K): N 118.930 118.930 118.887 0.043 RESID 22 (K): HA 4.164 4.164 4.104 0.060 RESID 22 (K): CA 58.795 58.795 58.955 -0.160 RESID 22 (K): CB 31.727 31.727 32.171 -0.444 RESID 22 (K): H 7.920 7.920 8.390 -0.470 RESID 23 (A): N 123.201 123.201 120.615 2.586 RESID 23 (A): HA 4.323 4.323 4.303 0.020 RESID 23 (A): CA 55.021 55.021 54.242 0.779 RESID 23 (A): CB 19.024 19.024 18.599 0.425 RESID 23 (A): H 7.915 7.915 7.470 0.445 RESID 24 (L): N 116.213 116.213 119.018 -2.805 RESID 24 (L): HA 4.167 4.167 4.302 -0.135 RESID 24 (L): CA 58.095 58.095 57.234 0.861 RESID 24 (L): CB 42.458 42.458 42.417 0.041 RESID 24 (L): H 7.760 7.760 7.654 0.106 RESID 25 (E): N 119.637 119.637 118.821 0.816 RESID 25 (E): HA 3.763 3.763 4.075 -0.312 RESID 25 (E): CA 60.215 60.215 58.977 1.238 RESID 25 (E): CB 29.849 29.849 29.708 0.141 RESID 25 (E): H 8.545 8.545 8.562 -0.017 RESID 26 (A): N 121.001 121.001 120.464 0.537 RESID 26 (A): HA 4.198 4.198 4.259 -0.061 RESID 26 (A): CA 55.081 55.081 54.341 0.740 RESID 26 (A): CB 18.419 18.419 18.944 -0.525 RESID 26 (A): H 7.975 7.975 7.500 0.475 RESID 27 (V): N 115.732 115.732 116.168 -0.436 RESID 27 (V): HA 3.943 3.943 3.987 -0.044 RESID 27 (V): CA 65.247 65.247 64.321 0.926 RESID 27 (V): CB 32.754 32.754 32.981 -0.227 RESID 27 (V): H 7.817 7.817 7.516 0.301 RESID 28 (F): N 115.329 115.329 118.359 -3.030 RESID 28 (F): HA 4.642 4.642 4.940 -0.298 RESID 28 (F): CA 62.702 62.702 59.894 2.808 RESID 28 (F): CB 38.284 38.284 39.313 -1.029 RESID 28 (F): H 8.607 8.607 7.847 0.760 RESID 29 (G): N 108.306 108.306 107.020 1.286 RESID 29 (G): CA 46.405 46.405 45.640 0.765 RESID 29 (G): H 8.425 8.425 7.828 0.597 RESID 30 (K): N 117.374 117.374 118.925 -1.551 RESID 30 (K): HA 4.096 4.096 4.088 0.008 RESID 30 (K): CA 57.893 57.893 57.447 0.446 RESID 30 (K): CB 31.996 31.996 31.819 0.177 RESID 30 (K): H 6.970 6.970 7.553 -0.583 RESID 31 (Y): N 115.689 115.689 117.189 -1.500 RESID 31 (Y): HA 4.295 4.295 4.781 -0.486 RESID 31 (Y): CA 59.813 59.813 58.709 1.105 RESID 31 (Y): CB 38.793 38.793 40.811 -2.018 RESID 31 (Y): H 7.741 7.741 7.516 0.225 RESID 32 (G): N 104.475 104.475 104.391 0.084 RESID 32 (G): CA 44.596 44.596 45.439 -0.843 RESID 32 (G): H 7.401 7.401 7.537 -0.136 RESID 33 (R): N 116.936 116.936 121.188 -4.252 RESID 33 (R): HA 4.282 4.282 4.333 -0.051 RESID 33 (R): CA 57.903 57.903 56.379 1.524 RESID 33 (R): CB 30.754 30.754 30.958 -0.204 RESID 33 (R): H 8.286 8.286 8.505 -0.219 RESID 34 (I): N 128.703 128.703 126.410 2.293 RESID 34 (I): HA 4.028 4.028 3.997 0.031 RESID 34 (I): CA 60.851 60.851 62.315 -1.464 RESID 34 (I): CB 39.937 39.937 38.746 1.191 RESID 34 (I): H 8.797 8.797 8.451 0.346 RESID 35 (V): N 122.207 122.207 123.212 -1.005 RESID 35 (V): HA 4.277 4.277 4.324 -0.047 RESID 35 (V): CA 62.388 62.388 62.712 -0.323 RESID 35 (V): CB 33.054 33.054 33.242 -0.188 RESID 35 (V): H 8.859 8.859 8.814 0.045 RESID 36 (E): N 118.922 118.922 119.236 -0.314 RESID 36 (E): HA 4.535 4.535 4.525 0.010 RESID 36 (E): CA 56.844 56.844 56.000 0.844 RESID 36 (E): CB 34.132 34.132 32.923 1.209 RESID 36 (E): H 7.228 7.228 7.638 -0.410 RESID 37 (V): N 126.068 126.068 122.935 3.133 RESID 37 (V): HA 4.420 4.420 4.369 0.051 RESID 37 (V): CA 62.410 62.410 61.413 0.997 RESID 37 (V): CB 33.908 33.908 34.918 -1.010 RESID 37 (V): H 8.607 8.607 8.524 0.083 RESID 38 (L): N 129.638 129.638 125.817 3.821 RESID 38 (L): HA 4.792 4.792 4.840 -0.048 RESID 38 (L): CA 53.395 53.395 53.663 -0.268 RESID 38 (L): CB 44.538 44.538 45.657 -1.119 RESID 38 (L): H 9.052 9.052 8.982 0.070 RESID 39 (L): N 128.599 128.599 123.573 5.026 RESID 39 (L): HA 4.400 4.400 4.531 -0.131 RESID 39 (L): CA 53.997 53.997 54.303 -0.306 RESID 39 (L): CB 44.232 44.232 44.636 -0.404 RESID 39 (L): H 9.030 9.030 8.394 0.636 RESID 40 (M): N 125.937 125.937 124.976 0.961 RESID 40 (M): HA 4.595 4.595 4.755 -0.160 RESID 40 (M): CA 54.617 54.617 53.227 1.390 RESID 40 (M): CB 29.778 29.778 32.635 -2.857 RESID 40 (M): H 7.848 7.848 8.266 -0.418 RESID 41 (K): N 122.049 122.049 121.157 0.892 RESID 41 (K): HA 4.911 4.911 4.514 0.397 RESID 41 (K): CA 54.708 54.708 54.650 0.058 RESID 41 (K): CB 36.342 36.342 35.040 1.302 RESID 41 (K): H 8.444 8.444 8.264 0.180 RESID 42 (D): N 123.896 123.896 120.580 3.316 RESID 42 (D): HA 4.685 4.685 4.479 0.206 RESID 42 (D): CB 43.050 43.050 42.332 0.718 RESID 42 (D): H 8.864 8.864 8.806 0.058 RESID 43 (R): N 126.892 126.892 124.067 2.825 RESID 43 (R): HA 4.155 4.155 4.250 -0.095 RESID 43 (R): CA 58.790 58.790 57.205 1.585 RESID 43 (R): CB 30.330 30.330 30.316 0.014 RESID 43 (R): H 8.983 8.983 8.687 0.296 RESID 44 (E): N 117.468 117.468 117.186 0.282 RESID 44 (E): HA 4.371 4.371 4.507 -0.136 RESID 44 (E): CA 58.683 58.683 57.093 1.590 RESID 44 (E): CB 30.160 30.160 31.471 -1.311 RESID 44 (E): H 8.687 8.687 9.060 -0.373 RESID 45 (T): N 107.088 107.088 109.692 -2.604 RESID 45 (T): HA 4.447 4.447 4.496 -0.049 RESID 45 (T): CA 61.838 61.838 61.061 0.777 RESID 45 (T): CB 71.163 71.163 70.482 0.681 RESID 45 (T): H 8.172 8.172 7.826 0.346 RESID 46 (N): N 117.525 117.525 119.715 -2.190 RESID 46 (N): HA 4.496 4.496 4.431 0.065 RESID 46 (N): CA 55.027 55.027 54.779 0.248 RESID 46 (N): CB 38.541 38.541 37.300 1.241 RESID 46 (N): H 8.389 8.389 7.960 0.429 RESID 47 (K): N 117.695 117.695 118.313 -0.618 RESID 47 (K): HA 4.457 4.457 4.203 0.254 RESID 47 (K): CA 55.547 55.547 57.653 -2.106 RESID 47 (K): CB 34.068 34.068 33.197 0.871 RESID 47 (K): H 7.649 7.649 7.596 0.053 RESID 48 (S): N 116.260 116.260 110.095 6.165 RESID 48 (S): HA 4.384 4.384 4.702 -0.318 RESID 48 (S): CA 58.462 58.462 56.624 1.838 RESID 48 (S): CB 64.621 64.621 64.812 -0.191 RESID 48 (S): H 8.787 8.787 8.186 0.601 RESID 49 (R): N 124.026 124.026 125.273 -1.247 RESID 49 (R): HA 4.459 4.459 4.367 0.092 RESID 49 (R): CA 56.741 56.741 55.980 0.761 RESID 49 (R): CB 31.900 31.900 30.150 1.750 RESID 49 (R): H 9.079 9.079 8.670 0.409 RESID 50 (G): N 106.539 106.539 106.885 -0.346 RESID 50 (G): CA 45.848 45.848 45.786 0.062 RESID 50 (G): H 9.178 9.178 8.110 1.068 RESID 51 (F): N 112.056 112.056 114.893 -2.837 RESID 51 (F): HA 5.296 5.296 5.641 -0.345 RESID 51 (F): CA 55.113 55.113 54.026 1.087 RESID 51 (F): CB 41.402 41.402 41.784 -0.382 RESID 51 (F): H 7.004 7.004 7.059 -0.055 RESID 52 (A): N 120.974 120.974 120.026 0.948 RESID 52 (A): HA 4.839 4.839 4.965 -0.126 RESID 52 (A): CA 49.666 49.666 51.062 -1.396 RESID 52 (A): CB 25.592 25.592 22.038 3.554 RESID 52 (A): H 8.832 8.832 7.721 1.111 RESID 53 (F): N 113.680 113.680 114.981 -1.301 RESID 53 (F): HA 5.673 5.673 5.661 0.012 RESID 53 (F): CA 56.140 56.140 57.006 -0.866 RESID 53 (F): CB 42.661 42.661 44.325 -1.664 RESID 53 (F): H 8.710 8.710 7.998 0.712 RESID 54 (V): N 124.889 124.889 119.742 5.147 RESID 54 (V): HA 4.680 4.680 4.627 0.053 RESID 54 (V): CB 35.343 35.343 36.290 -0.947 RESID 54 (V): H 8.800 8.800 8.672 0.128 RESID 55 (T): N 123.052 123.052 125.425 -2.373 RESID 55 (T): HA 5.159 5.159 5.375 -0.216 RESID 55 (T): CA 61.912 61.912 61.591 0.321 RESID 55 (T): CB 69.698 69.698 69.749 -0.051 RESID 55 (T): H 8.943 8.943 8.995 -0.052 RESID 56 (F): N 128.514 128.514 126.185 2.329 RESID 56 (F): HA 4.815 4.815 4.997 -0.182 RESID 56 (F): CA 58.294 58.294 57.200 1.094 RESID 56 (F): CB 40.666 40.666 40.758 -0.092 RESID 56 (F): H 8.917 8.917 9.500 -0.583 RESID 57 (E): N 121.809 121.809 121.425 0.384 RESID 57 (E): HA 3.952 3.952 4.222 -0.270 RESID 57 (E): CA 59.502 59.502 58.295 1.207 RESID 57 (E): CB 30.551 30.551 30.460 0.091 RESID 57 (E): H 8.240 8.240 8.666 -0.426 RESID 58 (S): N 112.478 112.478 113.105 -0.627 RESID 58 (S): HA 5.333 5.333 4.967 0.366 RESID 58 (S): CA 53.261 53.261 54.344 -1.083 RESID 58 (S): CB 64.505 64.505 64.741 -0.236 RESID 58 (S): H 9.461 9.461 7.644 1.817 RESID 59 (P): HA 4.148 4.148 4.502 -0.354 RESID 59 (P): CA 65.069 65.069 63.595 1.474 RESID 59 (P): CB 32.402 32.402 32.164 0.237 RESID 60 (A): N 120.882 120.882 121.066 -0.184 RESID 60 (A): HA 4.098 4.098 4.449 -0.351 RESID 60 (A): CA 55.355 55.355 52.918 2.437 RESID 60 (A): CB 18.413 18.413 19.770 -1.357 RESID 60 (A): H 7.957 7.957 7.523 0.434 RESID 61 (D): N 120.196 120.196 120.504 -0.308 RESID 61 (D): HA 4.304 4.304 4.479 -0.175 RESID 61 (D): CA 56.972 56.972 57.072 -0.100 RESID 61 (D): CB 40.288 40.288 40.532 -0.244 RESID 61 (D): H 7.157 7.157 7.764 -0.607 RESID 62 (A): N 119.636 119.636 121.144 -1.508 RESID 62 (A): HA 3.267 3.267 2.679 0.588 RESID 62 (A): CA 54.367 54.367 54.371 -0.004 RESID 62 (A): CB 19.004 19.004 18.188 0.816 RESID 62 (A): H 6.901 6.901 7.294 -0.393 RESID 63 (K): N 117.322 117.322 117.696 -0.374 RESID 63 (K): HA 3.975 3.975 3.884 0.091 RESID 63 (K): CA 59.638 59.638 59.599 0.039 RESID 63 (K): CB 32.046 32.046 32.029 0.017 RESID 63 (K): H 7.605 7.605 7.922 -0.317 RESID 64 (D): N 120.944 120.944 118.199 2.745 RESID 64 (D): HA 4.364 4.364 4.400 -0.036 RESID 64 (D): CA 57.495 57.495 56.410 1.085 RESID 64 (D): CB 40.504 40.504 40.946 -0.442 RESID 64 (D): H 7.488 7.488 7.765 -0.277 RESID 65 (A): N 122.197 122.197 120.379 1.818 RESID 65 (A): HA 2.353 2.353 2.724 -0.371 RESID 65 (A): CA 54.483 54.483 54.052 0.431 RESID 65 (A): CB 19.852 19.852 19.047 0.805 RESID 65 (A): H 7.806 7.806 7.102 0.704 RESID 66 (A): N 118.722 118.722 119.586 -0.864 RESID 66 (A): HA 3.859 3.859 4.104 -0.245 RESID 66 (A): CA 55.381 55.381 53.874 1.507 RESID 66 (A): CB 17.814 17.814 18.585 -0.771 RESID 66 (A): H 8.247 8.247 7.785 0.462 RESID 67 (R): N 116.529 116.529 115.400 1.129 RESID 67 (R): HA 4.106 4.106 4.320 -0.214 RESID 67 (R): CA 58.934 58.934 56.594 2.340 RESID 67 (R): CB 30.152 30.152 30.039 0.113 RESID 67 (R): H 7.803 7.803 7.757 0.046 RESID 68 (D): N 116.394 116.394 118.816 -2.422 RESID 68 (D): HA 4.732 4.732 4.753 -0.021 RESID 68 (D): CB 42.683 42.683 43.267 -0.584 RESID 68 (D): H 7.800 7.800 7.984 -0.184 RESID 69 (M): N 111.832 111.832 117.334 -5.502 RESID 69 (M): HA 4.902 4.902 4.307 0.595 RESID 69 (M): CA 53.703 53.703 57.453 -3.750 RESID 69 (M): CB 32.130 32.130 32.859 -0.729 RESID 69 (M): H 8.203 8.203 8.102 0.101 RESID 70 (N): N 116.507 116.507 117.135 -0.628 RESID 70 (N): HA 4.459 4.459 4.563 -0.104 RESID 70 (N): CA 56.973 56.973 54.106 2.867 RESID 70 (N): CB 38.772 38.772 38.575 0.197 RESID 70 (N): H 7.724 7.724 7.671 0.053 RESID 71 (G): N 117.038 117.038 113.936 3.102 RESID 71 (G): CA 45.945 45.945 45.642 0.303 RESID 71 (G): H 9.065 9.065 8.361 0.704 RESID 72 (K): N 120.950 120.950 120.622 0.328 RESID 72 (K): HA 4.435 4.435 4.545 -0.110 RESID 72 (K): CA 55.424 55.424 54.764 0.660 RESID 72 (K): CB 33.056 33.056 33.574 -0.518 RESID 72 (K): H 7.949 7.949 7.644 0.305 RESID 73 (S): N 112.847 112.847 112.915 -0.068 RESID 73 (S): HA 5.076 5.076 5.099 -0.023 RESID 73 (S): CA 57.821 57.821 56.552 1.269 RESID 73 (S): CB 64.481 64.481 65.215 -0.734 RESID 73 (S): H 8.078 8.078 8.190 -0.112 RESID 74 (L): N 127.515 127.515 124.320 3.195 RESID 74 (L): HA 4.591 4.591 4.734 -0.143 RESID 74 (L): CA 54.810 54.810 53.555 1.255 RESID 74 (L): CB 44.722 44.722 45.198 -0.476 RESID 74 (L): H 9.069 9.069 8.807 0.262 RESID 75 (D): N 128.803 128.803 124.450 4.353 RESID 75 (D): HA 4.341 4.341 4.248 0.093 RESID 75 (D): CA 55.686 55.686 56.227 -0.541 RESID 75 (D): CB 39.429 39.429 40.895 -1.466 RESID 75 (D): H 9.565 9.565 9.191 0.374 RESID 76 (G): N 101.959 101.959 104.693 -2.734 RESID 76 (G): CA 45.659 45.659 44.912 0.747 RESID 76 (G): H 8.447 8.447 8.121 0.326 RESID 77 (K): N 120.026 120.026 122.308 -2.282 RESID 77 (K): HA 4.712 4.712 4.746 -0.034 RESID 77 (K): CB 34.902 34.902 34.459 0.443 RESID 77 (K): H 7.417 7.417 8.153 -0.736 RESID 78 (A): N 125.190 125.190 127.367 -2.177 RESID 78 (A): HA 4.537 4.537 4.856 -0.319 RESID 78 (A): CA 51.602 51.602 52.020 -0.418 RESID 78 (A): CB 18.228 18.228 19.475 -1.247 RESID 78 (A): H 8.304 8.304 8.696 -0.392 RESID 79 (I): N 119.566 119.566 115.706 3.860 RESID 79 (I): HA 4.843 4.843 5.269 -0.426 RESID 79 (I): CA 60.777 60.777 58.703 2.074 RESID 79 (I): CB 40.554 40.554 42.225 -1.671 RESID 79 (I): H 8.293 8.293 8.739 -0.446 RESID 80 (K): N 123.948 123.948 121.185 2.763 RESID 80 (K): HA 5.003 5.003 5.062 -0.059 RESID 80 (K): CA 54.328 54.328 54.080 0.248 RESID 80 (K): CB 34.970 34.970 36.412 -1.442 RESID 80 (K): H 8.552 8.552 8.781 -0.229 RESID 81 (V): N 123.950 123.950 124.133 -0.183 RESID 81 (V): HA 5.300 5.300 5.344 -0.044 RESID 81 (V): CA 61.023 61.023 60.062 0.961 RESID 81 (V): CB 34.701 34.701 33.816 0.885 RESID 81 (V): H 8.753 8.753 8.406 0.347 RESID 82 (E): N 123.264 123.264 123.566 -0.302 RESID 82 (E): HA 4.753 4.753 4.650 0.103 RESID 82 (E): CB 34.973 34.973 33.785 1.188 RESID 82 (E): H 9.060 9.060 8.417 0.643 RESID 83 (Q): N 121.972 121.972 121.864 0.108 RESID 83 (Q): HA 4.338 4.338 4.534 -0.196 RESID 83 (Q): CA 57.364 57.364 56.486 0.878 RESID 83 (Q): CB 28.986 28.986 29.080 -0.094 RESID 83 (Q): H 8.790 8.790 8.574 0.216 RESID 84 (A): N 129.351 129.351 129.016 0.335 RESID 84 (A): HA 5.276 5.276 4.523 0.753 RESID 84 (A): CA 52.862 52.862 52.237 0.625 RESID 84 (A): CB 19.761 19.761 20.413 -0.652 RESID 84 (A): H 9.051 9.051 8.735 0.316 RESID 85 (T): HA 4.767 4.767 4.511 0.256 RESID 85 (T): CB 70.557 70.557 71.422 -0.865 RESID 86 (K): N 120.733 120.733 121.356 -0.623 RESID 86 (K): HA 4.460 4.460 4.339 0.121 RESID 86 (K): CB 32.313 32.313 31.746 0.567 RESID 86 (K): H 8.517 8.517 8.460 0.057 RESID 87 (P): HA 4.433 4.433 4.259 0.174 RESID 87 (P): CA 63.096 63.096 62.449 0.647 RESID 87 (P): CB 32.118 32.118 31.862 0.256 RESID 88 (S): N 117.293 117.293 115.562 1.731 RESID 88 (S): HA 4.262 4.262 4.229 0.033 RESID 88 (S): CA 59.204 59.204 59.713 -0.509 RESID 88 (S): CB 63.891 63.891 63.173 0.718 RESID 88 (S): H 8.508 8.508 8.292 0.216 RESID 89 (F): N 120.710 120.710 116.722 3.988 RESID 89 (F): HA 4.643 4.643 4.954 -0.311 RESID 89 (F): CA 57.469 57.469 56.820 0.649 RESID 89 (F): CB 39.240 39.240 38.574 0.666 RESID 89 (F): H 7.930 7.930 7.690 0.240 RESID 90 (E): N 121.794 121.794 119.800 1.994 RESID 90 (E): HA 4.287 4.287 4.641 -0.354 RESID 90 (E): CA 56.701 56.701 55.413 1.288 RESID 90 (E): CB 30.383 30.383 32.660 -2.277 RESID 90 (E): H 8.099 8.099 7.414 0.685 RESID 91 (S): N 116.607 116.607 115.596 1.011 RESID 91 (S): HA 4.419 4.419 4.745 -0.326 RESID 91 (S): CA 59.090 59.090 56.933 2.157 RESID 91 (S): CB 64.011 64.011 65.264 -1.253 RESID 91 (S): H 8.194 8.194 8.339 -0.145 RESID 92 (G): N 110.531 110.531 108.736 1.795 RESID 92 (G): CA 45.493 45.493 45.489 0.004 RESID 92 (G): H 8.395 8.395 8.749 -0.354 RESID 93 (R): N 120.515 120.515 118.138 2.377 RESID 93 (R): HA 4.398 4.398 3.927 0.471 RESID 93 (R): CA 56.203 56.203 57.001 -0.798 RESID 93 (R): CB 31.056 31.056 27.076 3.980 RESID 93 (R): H 8.046 8.046 7.915 0.131 RESID 94 (R): N 123.050 123.050 119.785 3.265 RESID 94 (R): HA 4.408 4.408 4.505 -0.097 RESID 94 (R): CB 31.051 31.051 31.935 -0.884 RESID 94 (R): H 8.403 8.403 7.937 0.466 N HA C CA CB H RESID 3 (E): 3.196 0.012 ----- -0.445 1.331 0.592 RESID 4 (A): -1.971 -0.214 ----- 2.197 -1.779 0.345 RESID 5 (D): -6.750 0.127 ----- ----- 2.727 -0.389 RESID 7 (P): ----- 0.434 ----- 0.576 0.062 ----- RESID 8 (G): 1.453 ----- ----- 0.353 ----- 0.351 RESID 9 (K): -1.828 -0.324 ----- 0.759 0.762 0.389 RESID 10 (L): 1.150 -0.339 ----- 0.331 -1.262 0.405 RESID 11 (F): -0.157 -0.369 ----- 1.473 -1.296 0.058 RESID 12 (I): 0.882 0.111 ----- ----- 1.924 -0.111 RESID 13 (G): 0.224 ----- ----- 0.242 ----- 1.358 RESID 14 (G): -4.615 ----- ----- 0.993 ----- -0.504 RESID 15 (L): -4.170 -0.078 ----- -0.421 1.020 -0.332 RESID 16 (N): 2.745 -0.146 ----- ----- -1.514 1.322 RESID 17 (T): 10.232 -0.260 ----- 1.419 -0.148 0.213 RESID 18 (E): -0.112 -0.058 ----- 0.093 0.704 0.173 RESID 19 (T): 1.388 -0.132 ----- 1.150 -1.218 0.168 RESID 20 (N): 3.747 0.010 ----- -0.928 -0.918 -0.346 RESID 21 (E): -2.939 -0.326 ----- 1.740 -0.589 1.490 RESID 22 (K): 0.043 0.060 ----- -0.160 -0.444 -0.470 RESID 23 (A): 2.586 0.020 ----- 0.779 0.425 0.445 RESID 24 (L): -2.805 -0.135 ----- 0.861 0.041 0.106 RESID 25 (E): 0.816 -0.312 ----- 1.238 0.141 -0.017 RESID 26 (A): 0.537 -0.061 ----- 0.740 -0.525 0.475 RESID 27 (V): -0.436 -0.044 ----- 0.926 -0.227 0.301 RESID 28 (F): -3.030 -0.298 ----- 2.808 -1.029 0.760 RESID 29 (G): 1.286 ----- ----- 0.765 ----- 0.597 RESID 30 (K): -1.551 0.008 ----- 0.446 0.177 -0.583 RESID 31 (Y): -1.500 -0.486 ----- 1.105 -2.018 0.225 RESID 32 (G): 0.084 ----- ----- -0.843 ----- -0.136 RESID 33 (R): -4.252 -0.051 ----- 1.524 -0.204 -0.219 RESID 34 (I): 2.293 0.031 ----- -1.464 1.191 0.346 RESID 35 (V): -1.005 -0.047 ----- -0.323 -0.188 0.045 RESID 36 (E): -0.314 0.010 ----- 0.844 1.209 -0.410 RESID 37 (V): 3.133 0.051 ----- 0.997 -1.010 0.083 RESID 38 (L): 3.821 -0.048 ----- -0.268 -1.119 0.070 RESID 39 (L): 5.026 -0.131 ----- -0.306 -0.404 0.636 RESID 40 (M): 0.961 -0.160 ----- 1.390 -2.857 -0.418 RESID 41 (K): 0.892 0.397 ----- 0.058 1.302 0.180 RESID 42 (D): 3.316 0.206 ----- ----- 0.718 0.058 RESID 43 (R): 2.825 -0.095 ----- 1.585 0.014 0.296 RESID 44 (E): 0.282 -0.136 ----- 1.590 -1.311 -0.373 RESID 45 (T): -2.604 -0.049 ----- 0.777 0.681 0.346 RESID 46 (N): -2.190 0.065 ----- 0.248 1.241 0.429 RESID 47 (K): -0.618 0.254 ----- -2.106 0.871 0.053 RESID 48 (S): 6.165 -0.318 ----- 1.838 -0.191 0.601 RESID 49 (R): -1.247 0.092 ----- 0.761 1.750 0.409 RESID 50 (G): -0.346 ----- ----- 0.062 ----- 1.068 RESID 51 (F): -2.837 -0.345 ----- 1.087 -0.382 -0.055 RESID 52 (A): 0.948 -0.126 ----- -1.396 3.554 1.111 RESID 53 (F): -1.301 0.012 ----- -0.866 -1.664 0.712 RESID 54 (V): 5.147 0.053 ----- ----- -0.947 0.128 RESID 55 (T): -2.373 -0.216 ----- 0.321 -0.051 -0.052 RESID 56 (F): 2.329 -0.182 ----- 1.094 -0.092 -0.583 RESID 57 (E): 0.384 -0.270 ----- 1.207 0.091 -0.426 RESID 58 (S): -0.627 0.366 ----- -1.083 -0.236 1.817 RESID 59 (P): ----- -0.354 ----- 1.474 0.237 ----- RESID 60 (A): -0.184 -0.351 ----- 2.437 -1.357 0.434 RESID 61 (D): -0.308 -0.175 ----- -0.100 -0.244 -0.607 RESID 62 (A): -1.508 0.588 ----- -0.004 0.816 -0.393 RESID 63 (K): -0.374 0.091 ----- 0.039 0.017 -0.317 RESID 64 (D): 2.745 -0.036 ----- 1.085 -0.442 -0.277 RESID 65 (A): 1.818 -0.371 ----- 0.431 0.805 0.704 RESID 66 (A): -0.864 -0.245 ----- 1.507 -0.771 0.462 RESID 67 (R): 1.129 -0.214 ----- 2.340 0.113 0.046 RESID 68 (D): -2.422 -0.021 ----- ----- -0.584 -0.184 RESID 69 (M): -5.502 0.595 ----- -3.750 -0.729 0.101 RESID 70 (N): -0.628 -0.104 ----- 2.867 0.197 0.053 RESID 71 (G): 3.102 ----- ----- 0.303 ----- 0.704 RESID 72 (K): 0.328 -0.110 ----- 0.660 -0.518 0.305 RESID 73 (S): -0.068 -0.023 ----- 1.269 -0.734 -0.112 RESID 74 (L): 3.195 -0.143 ----- 1.255 -0.476 0.262 RESID 75 (D): 4.353 0.093 ----- -0.541 -1.466 0.374 RESID 76 (G): -2.734 ----- ----- 0.747 ----- 0.326 RESID 77 (K): -2.282 -0.034 ----- ----- 0.443 -0.736 RESID 78 (A): -2.177 -0.319 ----- -0.418 -1.247 -0.392 RESID 79 (I): 3.860 -0.426 ----- 2.074 -1.671 -0.446 RESID 80 (K): 2.763 -0.059 ----- 0.248 -1.442 -0.229 RESID 81 (V): -0.183 -0.044 ----- 0.961 0.885 0.347 RESID 82 (E): -0.302 0.103 ----- ----- 1.188 0.643 RESID 83 (Q): 0.108 -0.196 ----- 0.878 -0.094 0.216 RESID 84 (A): 0.335 0.753 ----- 0.625 -0.652 0.316 RESID 85 (T): ----- 0.256 ----- ----- -0.865 ----- RESID 86 (K): -0.623 0.121 ----- ----- 0.567 0.057 RESID 87 (P): ----- 0.174 ----- 0.647 0.256 ----- RESID 88 (S): 1.731 0.033 ----- -0.509 0.718 0.216 RESID 89 (F): 3.988 -0.311 ----- 0.649 0.666 0.240 RESID 90 (E): 1.994 -0.354 ----- 1.288 -2.277 0.685 RESID 91 (S): 1.011 -0.326 ----- 2.157 -1.253 -0.145 RESID 92 (G): 1.795 ----- ----- 0.004 ----- -0.354 RESID 93 (R): 2.377 0.471 ----- -0.798 3.980 0.131 RESID 94 (R): 3.265 -0.097 ----- ----- -0.884 0.466 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 88 Average Difference: -0.388 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 100 Average Difference: 0.007 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 81 Average Difference: -0.558 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 83 Average Difference: 0.087 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 88 Average Difference: -0.176 +/- 0.488 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 124.447 -3.736 RESID 2 (V): HA 4.240 4.240 4.378 -0.138 RESID 2 (V): CA 61.832 61.832 62.674 -0.842 RESID 2 (V): CB 33.321 33.321 32.620 0.701 RESID 2 (V): H 8.063 8.063 8.194 -0.131 RESID 3 (E): N 124.381 124.381 121.523 2.858 RESID 3 (E): HA 4.432 4.432 4.405 0.027 RESID 3 (E): CA 55.660 55.660 55.998 -0.338 RESID 3 (E): CB 31.558 31.558 30.388 1.170 RESID 3 (E): H 8.589 8.589 8.052 0.537 RESID 4 (A): N 124.910 124.910 127.155 -2.245 RESID 4 (A): HA 4.284 4.284 4.542 -0.258 RESID 4 (A): CA 53.537 53.537 50.973 2.564 RESID 4 (A): CB 19.535 19.535 21.122 -1.587 RESID 4 (A): H 8.442 8.442 8.235 0.207 RESID 5 (D): N 119.622 119.622 127.283 -7.661 RESID 5 (D): HA 4.643 4.643 4.554 0.089 RESID 5 (D): CB 42.674 42.674 39.514 3.160 RESID 5 (D): H 8.363 8.363 8.790 -0.427 RESID 7 (P): HA 4.651 4.651 4.214 0.437 RESID 7 (P): CA 64.065 64.065 63.488 0.577 RESID 7 (P): CB 31.924 31.924 31.838 0.086 RESID 8 (G): N 110.020 110.020 109.091 0.929 RESID 8 (G): CA 45.373 45.373 44.997 0.376 RESID 8 (G): H 8.879 8.879 8.500 0.379 RESID 9 (K): N 121.894 121.894 123.769 -1.875 RESID 9 (K): HA 5.137 5.137 5.483 -0.346 RESID 9 (K): CA 56.028 56.028 55.171 0.857 RESID 9 (K): CB 35.188 35.188 34.467 0.721 RESID 9 (K): H 8.011 8.011 7.597 0.414 RESID 10 (L): N 127.289 127.289 126.368 0.921 RESID 10 (L): HA 4.980 4.980 5.239 -0.259 RESID 10 (L): CA 53.494 53.494 53.221 0.272 RESID 10 (L): CB 44.494 44.494 45.503 -1.009 RESID 10 (L): H 9.536 9.536 9.092 0.444 RESID 11 (F): N 123.068 123.068 123.254 -0.186 RESID 11 (F): HA 4.418 4.418 4.759 -0.341 RESID 11 (F): CA 57.168 57.168 55.940 1.228 RESID 11 (F): CB 41.206 41.206 42.230 -1.024 RESID 11 (F): H 9.386 9.386 9.327 0.059 RESID 12 (I): N 127.476 127.476 127.017 0.459 RESID 12 (I): HA 4.813 4.813 4.722 0.091 RESID 12 (I): CB 38.791 38.791 36.641 2.151 RESID 12 (I): H 7.949 7.949 8.059 -0.110 RESID 13 (G): N 110.661 110.661 110.311 0.350 RESID 13 (G): CA 43.750 43.750 43.480 0.270 RESID 13 (G): H 8.939 8.939 7.609 1.330 RESID 14 (G): N 107.213 107.213 111.492 -4.279 RESID 14 (G): CA 45.776 45.776 44.789 0.987 RESID 14 (G): H 8.126 8.126 8.763 -0.637 RESID 15 (L): N 115.288 115.288 119.473 -4.185 RESID 15 (L): HA 4.057 4.057 4.127 -0.070 RESID 15 (L): CA 54.639 54.639 55.121 -0.482 RESID 15 (L): CB 43.295 43.295 42.197 1.099 RESID 15 (L): H 7.621 7.621 7.749 -0.128 RESID 16 (N): N 120.674 120.674 117.655 3.019 RESID 16 (N): HA 4.573 4.573 4.714 -0.141 RESID 16 (N): CB 38.631 38.631 39.896 -1.265 RESID 16 (N): H 9.597 9.597 8.320 1.277 RESID 17 (T): N 122.538 122.538 112.012 10.526 RESID 17 (T): HA 3.900 3.900 4.224 -0.324 RESID 17 (T): CA 65.542 65.542 64.028 1.514 RESID 17 (T): CB 68.594 68.594 69.016 -0.422 RESID 17 (T): H 8.807 8.807 8.563 0.244 RESID 18 (E): N 118.149 118.149 117.906 0.243 RESID 18 (E): HA 4.361 4.361 4.521 -0.160 RESID 18 (E): CA 56.413 56.413 55.447 0.966 RESID 18 (E): CB 29.914 29.914 29.636 0.279 RESID 18 (E): H 8.757 8.757 8.187 0.570 RESID 19 (T): N 119.146 119.146 117.802 1.344 RESID 19 (T): HA 4.088 4.088 4.256 -0.168 RESID 19 (T): CA 64.959 64.959 63.745 1.214 RESID 19 (T): CB 68.536 68.536 69.650 -1.114 RESID 19 (T): H 7.627 7.627 7.514 0.113 RESID 20 (N): N 126.361 126.361 122.510 3.851 RESID 20 (N): HA 4.916 4.916 4.889 0.027 RESID 20 (N): CA 50.998 50.998 51.846 -0.848 RESID 20 (N): CB 40.354 40.354 41.355 -1.001 RESID 20 (N): H 8.076 8.076 8.368 -0.292 RESID 21 (E): N 118.317 118.317 121.115 -2.798 RESID 21 (E): HA 3.721 3.721 4.069 -0.348 RESID 21 (E): CA 61.820 61.820 60.449 1.371 RESID 21 (E): CB 28.871 28.871 29.259 -0.388 RESID 21 (E): H 10.233 10.233 8.690 1.543 RESID 22 (K): N 118.930 118.930 118.616 0.314 RESID 22 (K): HA 4.164 4.164 4.097 0.067 RESID 22 (K): CA 58.795 58.795 58.793 0.002 RESID 22 (K): CB 31.727 31.727 32.210 -0.483 RESID 22 (K): H 7.920 7.920 8.480 -0.560 RESID 23 (A): N 123.201 123.201 121.054 2.147 RESID 23 (A): HA 4.323 4.323 4.259 0.064 RESID 23 (A): CA 55.021 55.021 54.497 0.524 RESID 23 (A): CB 19.024 19.024 18.555 0.469 RESID 23 (A): H 7.915 7.915 7.428 0.487 RESID 24 (L): N 116.213 116.213 118.665 -2.452 RESID 24 (L): HA 4.167 4.167 4.279 -0.112 RESID 24 (L): CA 58.095 58.095 57.205 0.890 RESID 24 (L): CB 42.458 42.458 42.289 0.169 RESID 24 (L): H 7.760 7.760 7.324 0.436 RESID 25 (E): N 119.637 119.637 118.577 1.060 RESID 25 (E): HA 3.763 3.763 4.065 -0.302 RESID 25 (E): CA 60.215 60.215 58.941 1.274 RESID 25 (E): CB 29.849 29.849 29.615 0.234 RESID 25 (E): H 8.545 8.545 8.434 0.111 RESID 26 (A): N 121.001 121.001 121.068 -0.067 RESID 26 (A): HA 4.198 4.198 4.219 -0.021 RESID 26 (A): CA 55.081 55.081 54.349 0.732 RESID 26 (A): CB 18.419 18.419 18.845 -0.426 RESID 26 (A): H 7.975 7.975 7.521 0.454 RESID 27 (V): N 115.732 115.732 115.751 -0.019 RESID 27 (V): HA 3.943 3.943 3.969 -0.026 RESID 27 (V): CA 65.247 65.247 64.062 1.185 RESID 27 (V): CB 32.754 32.754 33.180 -0.426 RESID 27 (V): H 7.817 7.817 7.436 0.381 RESID 28 (F): N 115.329 115.329 116.902 -1.573 RESID 28 (F): HA 4.642 4.642 4.963 -0.321 RESID 28 (F): CA 62.702 62.702 59.102 3.599 RESID 28 (F): CB 38.284 38.284 39.282 -0.998 RESID 28 (F): H 8.607 8.607 7.851 0.756 RESID 29 (G): N 108.306 108.306 108.042 0.264 RESID 29 (G): CA 46.405 46.405 45.554 0.851 RESID 29 (G): H 8.425 8.425 7.704 0.721 RESID 30 (K): N 117.374 117.374 118.320 -0.946 RESID 30 (K): HA 4.096 4.096 4.048 0.048 RESID 30 (K): CA 57.893 57.893 57.914 -0.021 RESID 30 (K): CB 31.996 31.996 31.721 0.275 RESID 30 (K): H 6.970 6.970 8.030 -1.060 RESID 31 (Y): N 115.689 115.689 116.932 -1.243 RESID 31 (Y): HA 4.295 4.295 4.742 -0.447 RESID 31 (Y): CA 59.813 59.813 58.819 0.994 RESID 31 (Y): CB 38.793 38.793 40.403 -1.609 RESID 31 (Y): H 7.741 7.741 7.523 0.218 RESID 32 (G): N 104.475 104.475 104.198 0.277 RESID 32 (G): CA 44.596 44.596 45.393 -0.797 RESID 32 (G): H 7.401 7.401 7.496 -0.095 RESID 33 (R): N 116.936 116.936 121.025 -4.089 RESID 33 (R): HA 4.282 4.282 4.417 -0.135 RESID 33 (R): CA 57.903 57.903 55.882 2.021 RESID 33 (R): CB 30.754 30.754 31.117 -0.364 RESID 33 (R): H 8.286 8.286 8.523 -0.236 RESID 34 (I): N 128.703 128.703 126.566 2.137 RESID 34 (I): HA 4.028 4.028 3.949 0.079 RESID 34 (I): CA 60.851 60.851 62.591 -1.740 RESID 34 (I): CB 39.937 39.937 38.563 1.374 RESID 34 (I): H 8.797 8.797 8.451 0.346 RESID 35 (V): N 122.207 122.207 123.595 -1.388 RESID 35 (V): HA 4.277 4.277 4.272 0.005 RESID 35 (V): CA 62.388 62.388 62.679 -0.291 RESID 35 (V): CB 33.054 33.054 32.917 0.137 RESID 35 (V): H 8.859 8.859 8.893 -0.034 RESID 36 (E): N 118.922 118.922 118.397 0.525 RESID 36 (E): HA 4.535 4.535 4.535 0.000 RESID 36 (E): CA 56.844 56.844 55.897 0.947 RESID 36 (E): CB 34.132 34.132 33.389 0.743 RESID 36 (E): H 7.228 7.228 7.673 -0.445 RESID 37 (V): N 126.068 126.068 123.583 2.485 RESID 37 (V): HA 4.420 4.420 4.317 0.103 RESID 37 (V): CA 62.410 62.410 61.262 1.148 RESID 37 (V): CB 33.908 33.908 34.770 -0.862 RESID 37 (V): H 8.607 8.607 8.563 0.044 RESID 38 (L): N 129.638 129.638 125.953 3.685 RESID 38 (L): HA 4.792 4.792 4.871 -0.079 RESID 38 (L): CA 53.395 53.395 53.958 -0.563 RESID 38 (L): CB 44.538 44.538 45.616 -1.078 RESID 38 (L): H 9.052 9.052 8.917 0.135 RESID 39 (L): N 128.599 128.599 123.610 4.989 RESID 39 (L): HA 4.400 4.400 4.555 -0.155 RESID 39 (L): CA 53.997 53.997 54.553 -0.556 RESID 39 (L): CB 44.232 44.232 45.069 -0.837 RESID 39 (L): H 9.030 9.030 8.407 0.623 RESID 40 (M): N 125.937 125.937 125.271 0.666 RESID 40 (M): HA 4.595 4.595 4.763 -0.168 RESID 40 (M): CA 54.617 54.617 53.177 1.440 RESID 40 (M): CB 29.778 29.778 32.407 -2.629 RESID 40 (M): H 7.848 7.848 8.134 -0.286 RESID 41 (K): N 122.049 122.049 120.364 1.685 RESID 41 (K): HA 4.911 4.911 4.894 0.017 RESID 41 (K): CA 54.708 54.708 54.493 0.214 RESID 41 (K): CB 36.342 36.342 35.505 0.837 RESID 41 (K): H 8.444 8.444 8.400 0.044 RESID 42 (D): N 123.896 123.896 121.718 2.178 RESID 42 (D): HA 4.685 4.685 4.487 0.198 RESID 42 (D): CB 43.050 43.050 43.036 0.014 RESID 42 (D): H 8.864 8.864 8.797 0.067 RESID 43 (R): N 126.892 126.892 122.358 4.534 RESID 43 (R): HA 4.155 4.155 4.358 -0.203 RESID 43 (R): CA 58.790 58.790 57.356 1.433 RESID 43 (R): CB 30.330 30.330 30.506 -0.176 RESID 43 (R): H 8.983 8.983 8.661 0.322 RESID 44 (E): N 117.468 117.468 119.208 -1.740 RESID 44 (E): HA 4.371 4.371 4.486 -0.115 RESID 44 (E): CA 58.683 58.683 57.112 1.571 RESID 44 (E): CB 30.160 30.160 31.515 -1.355 RESID 44 (E): H 8.687 8.687 9.092 -0.405 RESID 45 (T): N 107.088 107.088 110.587 -3.499 RESID 45 (T): HA 4.447 4.447 4.463 -0.016 RESID 45 (T): CA 61.838 61.838 61.603 0.235 RESID 45 (T): CB 71.163 71.163 71.164 -0.001 RESID 45 (T): H 8.172 8.172 7.916 0.256 RESID 46 (N): N 117.525 117.525 118.666 -1.141 RESID 46 (N): HA 4.496 4.496 4.438 0.058 RESID 46 (N): CA 55.027 55.027 54.974 0.053 RESID 46 (N): CB 38.541 38.541 37.959 0.582 RESID 46 (N): H 8.389 8.389 7.964 0.425 RESID 47 (K): N 117.695 117.695 119.792 -2.097 RESID 47 (K): HA 4.457 4.457 4.390 0.067 RESID 47 (K): CA 55.547 55.547 55.208 0.339 RESID 47 (K): CB 34.068 34.068 33.160 0.908 RESID 47 (K): H 7.649 7.649 7.466 0.183 RESID 48 (S): N 116.260 116.260 119.975 -3.715 RESID 48 (S): HA 4.384 4.384 4.410 -0.026 RESID 48 (S): CA 58.462 58.462 59.738 -1.276 RESID 48 (S): CB 64.621 64.621 63.384 1.237 RESID 48 (S): H 8.787 8.787 8.849 -0.062 RESID 49 (R): N 124.026 124.026 124.997 -0.971 RESID 49 (R): HA 4.459 4.459 4.315 0.144 RESID 49 (R): CA 56.741 56.741 56.397 0.344 RESID 49 (R): CB 31.900 31.900 30.321 1.579 RESID 49 (R): H 9.079 9.079 8.772 0.307 RESID 50 (G): N 106.539 106.539 106.491 0.048 RESID 50 (G): CA 45.848 45.848 45.201 0.647 RESID 50 (G): H 9.178 9.178 8.590 0.588 RESID 51 (F): N 112.056 112.056 115.460 -3.404 RESID 51 (F): HA 5.296 5.296 5.633 -0.337 RESID 51 (F): CA 55.113 55.113 54.162 0.951 RESID 51 (F): CB 41.402 41.402 41.641 -0.239 RESID 51 (F): H 7.004 7.004 7.278 -0.274 RESID 52 (A): N 120.974 120.974 120.236 0.738 RESID 52 (A): HA 4.839 4.839 4.847 -0.008 RESID 52 (A): CA 49.666 49.666 51.054 -1.388 RESID 52 (A): CB 25.592 25.592 22.033 3.559 RESID 52 (A): H 8.832 8.832 7.658 1.174 RESID 53 (F): N 113.680 113.680 114.879 -1.199 RESID 53 (F): HA 5.673 5.673 5.692 -0.019 RESID 53 (F): CA 56.140 56.140 56.899 -0.759 RESID 53 (F): CB 42.661 42.661 44.225 -1.564 RESID 53 (F): H 8.710 8.710 7.968 0.742 RESID 54 (V): N 124.889 124.889 119.590 5.299 RESID 54 (V): HA 4.680 4.680 4.654 0.026 RESID 54 (V): CB 35.343 35.343 36.078 -0.735 RESID 54 (V): H 8.800 8.800 8.532 0.268 RESID 55 (T): N 123.052 123.052 125.036 -1.984 RESID 55 (T): HA 5.159 5.159 5.413 -0.254 RESID 55 (T): CA 61.912 61.912 61.402 0.510 RESID 55 (T): CB 69.698 69.698 69.887 -0.189 RESID 55 (T): H 8.943 8.943 8.976 -0.033 RESID 56 (F): N 128.514 128.514 125.804 2.710 RESID 56 (F): HA 4.815 4.815 4.820 -0.005 RESID 56 (F): CA 58.294 58.294 57.077 1.217 RESID 56 (F): CB 40.666 40.666 40.212 0.454 RESID 56 (F): H 8.917 8.917 9.416 -0.499 RESID 57 (E): N 121.809 121.809 121.291 0.518 RESID 57 (E): HA 3.952 3.952 4.214 -0.262 RESID 57 (E): CA 59.502 59.502 58.612 0.890 RESID 57 (E): CB 30.551 30.551 30.451 0.100 RESID 57 (E): H 8.240 8.240 8.817 -0.577 RESID 58 (S): N 112.478 112.478 112.671 -0.193 RESID 58 (S): HA 5.333 5.333 4.991 0.342 RESID 58 (S): CA 53.261 53.261 54.089 -0.828 RESID 58 (S): CB 64.505 64.505 64.773 -0.268 RESID 58 (S): H 9.461 9.461 7.663 1.798 RESID 59 (P): HA 4.148 4.148 4.468 -0.320 RESID 59 (P): CA 65.069 65.069 64.334 0.735 RESID 59 (P): CB 32.402 32.402 31.994 0.409 RESID 60 (A): N 120.882 120.882 120.606 0.276 RESID 60 (A): HA 4.098 4.098 4.402 -0.304 RESID 60 (A): CA 55.355 55.355 53.210 2.145 RESID 60 (A): CB 18.413 18.413 19.450 -1.037 RESID 60 (A): H 7.957 7.957 7.663 0.294 RESID 61 (D): N 120.196 120.196 120.509 -0.313 RESID 61 (D): HA 4.304 4.304 4.490 -0.186 RESID 61 (D): CA 56.972 56.972 57.123 -0.151 RESID 61 (D): CB 40.288 40.288 40.536 -0.248 RESID 61 (D): H 7.157 7.157 7.711 -0.554 RESID 62 (A): N 119.636 119.636 121.349 -1.713 RESID 62 (A): HA 3.267 3.267 2.701 0.566 RESID 62 (A): CA 54.367 54.367 54.234 0.133 RESID 62 (A): CB 19.004 19.004 18.074 0.930 RESID 62 (A): H 6.901 6.901 7.388 -0.487 RESID 63 (K): N 117.322 117.322 118.223 -0.901 RESID 63 (K): HA 3.975 3.975 3.862 0.113 RESID 63 (K): CA 59.638 59.638 59.665 -0.027 RESID 63 (K): CB 32.046 32.046 32.165 -0.119 RESID 63 (K): H 7.605 7.605 7.631 -0.026 RESID 64 (D): N 120.944 120.944 118.127 2.817 RESID 64 (D): HA 4.364 4.364 4.374 -0.010 RESID 64 (D): CA 57.495 57.495 56.567 0.928 RESID 64 (D): CB 40.504 40.504 40.942 -0.438 RESID 64 (D): H 7.488 7.488 7.689 -0.201 RESID 65 (A): N 122.197 122.197 120.549 1.648 RESID 65 (A): HA 2.353 2.353 2.840 -0.487 RESID 65 (A): CA 54.483 54.483 54.255 0.228 RESID 65 (A): CB 19.852 19.852 19.052 0.800 RESID 65 (A): H 7.806 7.806 7.180 0.626 RESID 66 (A): N 118.722 118.722 118.792 -0.070 RESID 66 (A): HA 3.859 3.859 4.095 -0.236 RESID 66 (A): CA 55.381 55.381 53.689 1.692 RESID 66 (A): CB 17.814 17.814 18.498 -0.684 RESID 66 (A): H 8.247 8.247 7.790 0.457 RESID 67 (R): N 116.529 116.529 115.341 1.188 RESID 67 (R): HA 4.106 4.106 4.344 -0.238 RESID 67 (R): CA 58.934 58.934 56.813 2.121 RESID 67 (R): CB 30.152 30.152 30.666 -0.514 RESID 67 (R): H 7.803 7.803 7.391 0.412 RESID 68 (D): N 116.394 116.394 118.158 -1.764 RESID 68 (D): HA 4.732 4.732 4.713 0.019 RESID 68 (D): CB 42.683 42.683 42.892 -0.208 RESID 68 (D): H 7.800 7.800 7.892 -0.092 RESID 69 (M): N 111.832 111.832 117.536 -5.704 RESID 69 (M): HA 4.902 4.902 4.445 0.457 RESID 69 (M): CA 53.703 53.703 54.670 -0.967 RESID 69 (M): CB 32.130 32.130 32.533 -0.403 RESID 69 (M): H 8.203 8.203 8.054 0.149 RESID 70 (N): N 116.507 116.507 117.856 -1.349 RESID 70 (N): HA 4.459 4.459 4.515 -0.056 RESID 70 (N): CA 56.973 56.973 54.773 2.200 RESID 70 (N): CB 38.772 38.772 38.533 0.239 RESID 70 (N): H 7.724 7.724 7.655 0.069 RESID 71 (G): N 117.038 117.038 113.886 3.152 RESID 71 (G): CA 45.945 45.945 45.562 0.383 RESID 71 (G): H 9.065 9.065 8.267 0.798 RESID 72 (K): N 120.950 120.950 120.571 0.379 RESID 72 (K): HA 4.435 4.435 4.569 -0.134 RESID 72 (K): CA 55.424 55.424 54.787 0.637 RESID 72 (K): CB 33.056 33.056 33.669 -0.613 RESID 72 (K): H 7.949 7.949 7.607 0.342 RESID 73 (S): N 112.847 112.847 112.956 -0.109 RESID 73 (S): HA 5.076 5.076 5.014 0.062 RESID 73 (S): CA 57.821 57.821 56.583 1.238 RESID 73 (S): CB 64.481 64.481 64.726 -0.245 RESID 73 (S): H 8.078 8.078 8.374 -0.296 RESID 74 (L): N 127.515 127.515 124.461 3.054 RESID 74 (L): HA 4.591 4.591 4.627 -0.036 RESID 74 (L): CA 54.810 54.810 56.048 -1.238 RESID 74 (L): CB 44.722 44.722 43.092 1.630 RESID 74 (L): H 9.069 9.069 8.474 0.595 RESID 75 (D): N 128.803 128.803 116.052 12.751 RESID 75 (D): HA 4.341 4.341 4.725 -0.384 RESID 75 (D): CA 55.686 55.686 53.718 1.968 RESID 75 (D): CB 39.429 39.429 42.353 -2.924 RESID 75 (D): H 9.565 9.565 8.362 1.203 RESID 76 (G): N 101.959 101.959 106.784 -4.825 RESID 76 (G): CA 45.659 45.659 45.323 0.336 RESID 76 (G): H 8.447 8.447 7.616 0.831 RESID 77 (K): N 120.026 120.026 120.459 -0.433 RESID 77 (K): HA 4.712 4.712 4.681 0.031 RESID 77 (K): CB 34.902 34.902 33.995 0.908 RESID 77 (K): H 7.417 7.417 7.929 -0.512 RESID 78 (A): N 125.190 125.190 127.383 -2.193 RESID 78 (A): HA 4.537 4.537 4.922 -0.385 RESID 78 (A): CA 51.602 51.602 51.657 -0.055 RESID 78 (A): CB 18.228 18.228 19.576 -1.348 RESID 78 (A): H 8.304 8.304 8.676 -0.372 RESID 79 (I): N 119.566 119.566 116.551 3.015 RESID 79 (I): HA 4.843 4.843 5.260 -0.417 RESID 79 (I): CA 60.777 60.777 58.663 2.114 RESID 79 (I): CB 40.554 40.554 41.870 -1.316 RESID 79 (I): H 8.293 8.293 8.778 -0.485 RESID 80 (K): N 123.948 123.948 121.294 2.654 RESID 80 (K): HA 5.003 5.003 5.057 -0.054 RESID 80 (K): CA 54.328 54.328 54.342 -0.014 RESID 80 (K): CB 34.970 34.970 36.285 -1.315 RESID 80 (K): H 8.552 8.552 8.814 -0.262 RESID 81 (V): N 123.950 123.950 124.835 -0.885 RESID 81 (V): HA 5.300 5.300 5.301 -0.001 RESID 81 (V): CA 61.023 61.023 60.068 0.955 RESID 81 (V): CB 34.701 34.701 33.328 1.373 RESID 81 (V): H 8.753 8.753 8.703 0.050 RESID 82 (E): N 123.264 123.264 124.100 -0.836 RESID 82 (E): HA 4.753 4.753 4.651 0.102 RESID 82 (E): CB 34.973 34.973 33.782 1.191 RESID 82 (E): H 9.060 9.060 8.346 0.714 RESID 83 (Q): N 121.972 121.972 122.968 -0.996 RESID 83 (Q): HA 4.338 4.338 4.531 -0.193 RESID 83 (Q): CA 57.364 57.364 56.476 0.888 RESID 83 (Q): CB 28.986 28.986 28.921 0.065 RESID 83 (Q): H 8.790 8.790 8.477 0.313 RESID 84 (A): N 129.351 129.351 130.430 -1.079 RESID 84 (A): HA 5.276 5.276 4.669 0.607 RESID 84 (A): CA 52.862 52.862 52.043 0.819 RESID 84 (A): CB 19.761 19.761 20.117 -0.356 RESID 84 (A): H 9.051 9.051 8.650 0.401 RESID 85 (T): HA 4.767 4.767 4.526 0.241 RESID 85 (T): CB 70.557 70.557 71.366 -0.809 RESID 86 (K): N 120.733 120.733 122.615 -1.882 RESID 86 (K): HA 4.460 4.460 4.279 0.181 RESID 86 (K): CB 32.313 32.313 31.513 0.800 RESID 86 (K): H 8.517 8.517 8.044 0.473 RESID 87 (P): HA 4.433 4.433 4.426 0.007 RESID 87 (P): CA 63.096 63.096 62.590 0.506 RESID 87 (P): CB 32.118 32.118 32.199 -0.081 RESID 88 (S): N 117.293 117.293 114.705 2.588 RESID 88 (S): HA 4.262 4.262 4.340 -0.078 RESID 88 (S): CA 59.204 59.204 59.061 0.143 RESID 88 (S): CB 63.891 63.891 63.154 0.737 RESID 88 (S): H 8.508 8.508 8.467 0.041 RESID 89 (F): N 120.710 120.710 117.485 3.225 RESID 89 (F): HA 4.643 4.643 5.014 -0.371 RESID 89 (F): CA 57.469 57.469 56.891 0.578 RESID 89 (F): CB 39.240 39.240 38.737 0.503 RESID 89 (F): H 7.930 7.930 7.781 0.149 RESID 90 (E): N 121.794 121.794 119.825 1.969 RESID 90 (E): HA 4.287 4.287 4.484 -0.197 RESID 90 (E): CA 56.701 56.701 55.566 1.135 RESID 90 (E): CB 30.383 30.383 32.635 -2.252 RESID 90 (E): H 8.099 8.099 7.449 0.650 RESID 91 (S): N 116.607 116.607 116.432 0.175 RESID 91 (S): HA 4.419 4.419 4.631 -0.212 RESID 91 (S): CA 59.090 59.090 57.174 1.916 RESID 91 (S): CB 64.011 64.011 64.861 -0.850 RESID 91 (S): H 8.194 8.194 8.328 -0.134 RESID 92 (G): N 110.531 110.531 112.130 -1.599 RESID 92 (G): CA 45.493 45.493 45.385 0.108 RESID 92 (G): H 8.395 8.395 9.140 -0.745 RESID 93 (R): N 120.515 120.515 117.712 2.803 RESID 93 (R): HA 4.398 4.398 3.994 0.404 RESID 93 (R): CA 56.203 56.203 57.129 -0.926 RESID 93 (R): CB 31.056 31.056 29.883 1.173 RESID 93 (R): H 8.046 8.046 8.452 -0.406 RESID 94 (R): N 123.050 123.050 120.077 2.973 RESID 94 (R): HA 4.408 4.408 4.496 -0.088 RESID 94 (R): CB 31.051 31.051 32.922 -1.871 RESID 94 (R): H 8.403 8.403 8.477 -0.074 N HA C CA CB H RESID 3 (E): 2.858 0.027 ----- -0.338 1.170 0.537 RESID 4 (A): -2.245 -0.258 ----- 2.564 -1.587 0.207 RESID 5 (D): -7.661 0.089 ----- ----- 3.160 -0.427 RESID 7 (P): ----- 0.437 ----- 0.577 0.086 ----- RESID 8 (G): 0.929 ----- ----- 0.376 ----- 0.379 RESID 9 (K): -1.875 -0.346 ----- 0.857 0.721 0.414 RESID 10 (L): 0.921 -0.259 ----- 0.272 -1.009 0.444 RESID 11 (F): -0.186 -0.341 ----- 1.228 -1.024 0.059 RESID 12 (I): 0.459 0.091 ----- ----- 2.151 -0.110 RESID 13 (G): 0.350 ----- ----- 0.270 ----- 1.330 RESID 14 (G): -4.279 ----- ----- 0.987 ----- -0.637 RESID 15 (L): -4.185 -0.070 ----- -0.482 1.099 -0.128 RESID 16 (N): 3.019 -0.141 ----- ----- -1.265 1.277 RESID 17 (T): 10.526 -0.324 ----- 1.514 -0.422 0.244 RESID 18 (E): 0.243 -0.160 ----- 0.966 0.279 0.570 RESID 19 (T): 1.344 -0.168 ----- 1.214 -1.114 0.113 RESID 20 (N): 3.851 0.027 ----- -0.848 -1.001 -0.292 RESID 21 (E): -2.798 -0.348 ----- 1.371 -0.388 1.543 RESID 22 (K): 0.314 0.067 ----- 0.002 -0.483 -0.560 RESID 23 (A): 2.147 0.064 ----- 0.524 0.469 0.487 RESID 24 (L): -2.452 -0.112 ----- 0.890 0.169 0.436 RESID 25 (E): 1.060 -0.302 ----- 1.274 0.234 0.111 RESID 26 (A): -0.067 -0.021 ----- 0.732 -0.426 0.454 RESID 27 (V): -0.019 -0.026 ----- 1.185 -0.426 0.381 RESID 28 (F): -1.573 -0.321 ----- 3.599 -0.998 0.756 RESID 29 (G): 0.264 ----- ----- 0.851 ----- 0.721 RESID 30 (K): -0.946 0.048 ----- -0.021 0.275 -1.060 RESID 31 (Y): -1.243 -0.447 ----- 0.994 -1.609 0.218 RESID 32 (G): 0.277 ----- ----- -0.797 ----- -0.095 RESID 33 (R): -4.089 -0.135 ----- 2.021 -0.364 -0.236 RESID 34 (I): 2.137 0.079 ----- -1.740 1.374 0.346 RESID 35 (V): -1.388 0.005 ----- -0.291 0.137 -0.034 RESID 36 (E): 0.525 0.000 ----- 0.947 0.743 -0.445 RESID 37 (V): 2.485 0.103 ----- 1.148 -0.862 0.044 RESID 38 (L): 3.685 -0.079 ----- -0.563 -1.078 0.135 RESID 39 (L): 4.989 -0.155 ----- -0.556 -0.837 0.623 RESID 40 (M): 0.666 -0.168 ----- 1.440 -2.629 -0.286 RESID 41 (K): 1.685 0.017 ----- 0.214 0.837 0.044 RESID 42 (D): 2.178 0.198 ----- ----- 0.014 0.067 RESID 43 (R): 4.534 -0.203 ----- 1.433 -0.176 0.322 RESID 44 (E): -1.740 -0.115 ----- 1.571 -1.355 -0.405 RESID 45 (T): -3.499 -0.016 ----- 0.235 -0.001 0.256 RESID 46 (N): -1.141 0.058 ----- 0.053 0.582 0.425 RESID 47 (K): -2.097 0.067 ----- 0.339 0.908 0.183 RESID 48 (S): -3.715 -0.026 ----- -1.276 1.237 -0.062 RESID 49 (R): -0.971 0.144 ----- 0.344 1.579 0.307 RESID 50 (G): 0.048 ----- ----- 0.647 ----- 0.588 RESID 51 (F): -3.404 -0.337 ----- 0.951 -0.239 -0.274 RESID 52 (A): 0.738 -0.008 ----- -1.388 3.559 1.174 RESID 53 (F): -1.199 -0.019 ----- -0.759 -1.564 0.742 RESID 54 (V): 5.299 0.026 ----- ----- -0.735 0.268 RESID 55 (T): -1.984 -0.254 ----- 0.510 -0.189 -0.033 RESID 56 (F): 2.710 -0.005 ----- 1.217 0.454 -0.499 RESID 57 (E): 0.518 -0.262 ----- 0.890 0.100 -0.577 RESID 58 (S): -0.193 0.342 ----- -0.828 -0.268 1.798 RESID 59 (P): ----- -0.320 ----- 0.735 0.409 ----- RESID 60 (A): 0.276 -0.304 ----- 2.145 -1.037 0.294 RESID 61 (D): -0.313 -0.186 ----- -0.151 -0.248 -0.554 RESID 62 (A): -1.713 0.566 ----- 0.133 0.930 -0.487 RESID 63 (K): -0.901 0.113 ----- -0.027 -0.119 -0.026 RESID 64 (D): 2.817 -0.010 ----- 0.928 -0.438 -0.201 RESID 65 (A): 1.648 -0.487 ----- 0.228 0.800 0.626 RESID 66 (A): -0.070 -0.236 ----- 1.692 -0.684 0.457 RESID 67 (R): 1.188 -0.238 ----- 2.121 -0.514 0.412 RESID 68 (D): -1.764 0.019 ----- ----- -0.208 -0.092 RESID 69 (M): -5.704 0.457 ----- -0.967 -0.403 0.149 RESID 70 (N): -1.349 -0.056 ----- 2.200 0.239 0.069 RESID 71 (G): 3.152 ----- ----- 0.383 ----- 0.798 RESID 72 (K): 0.379 -0.134 ----- 0.637 -0.613 0.342 RESID 73 (S): -0.109 0.062 ----- 1.238 -0.245 -0.296 RESID 74 (L): 3.054 -0.036 ----- -1.238 1.630 0.595 RESID 75 (D): 12.751 -0.384 ----- 1.968 -2.924 1.203 RESID 76 (G): -4.825 ----- ----- 0.336 ----- 0.831 RESID 77 (K): -0.433 0.031 ----- ----- 0.908 -0.512 RESID 78 (A): -2.193 -0.385 ----- -0.055 -1.348 -0.372 RESID 79 (I): 3.015 -0.417 ----- 2.114 -1.316 -0.485 RESID 80 (K): 2.654 -0.054 ----- -0.014 -1.315 -0.262 RESID 81 (V): -0.885 -0.001 ----- 0.955 1.373 0.050 RESID 82 (E): -0.836 0.102 ----- ----- 1.191 0.714 RESID 83 (Q): -0.996 -0.193 ----- 0.888 0.065 0.313 RESID 84 (A): -1.079 0.607 ----- 0.819 -0.356 0.401 RESID 85 (T): ----- 0.241 ----- ----- -0.809 ----- RESID 86 (K): -1.882 0.181 ----- ----- 0.800 0.473 RESID 87 (P): ----- 0.007 ----- 0.506 -0.081 ----- RESID 88 (S): 2.588 -0.078 ----- 0.143 0.737 0.041 RESID 89 (F): 3.225 -0.371 ----- 0.578 0.503 0.149 RESID 90 (E): 1.969 -0.197 ----- 1.135 -2.252 0.650 RESID 91 (S): 0.175 -0.212 ----- 1.916 -0.850 -0.134 RESID 92 (G): -1.599 ----- ----- 0.108 ----- -0.745 RESID 93 (R): 2.803 0.404 ----- -0.926 1.173 -0.406 RESID 94 (R): 2.973 -0.088 ----- ----- -1.871 -0.074 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 88 Average Difference: -0.228 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 100 Average Difference: 0.014 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 81 Average Difference: -0.568 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 83 Average Difference: 0.083 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 88 Average Difference: -0.178 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 123.563 -2.852 RESID 2 (V): HA 4.240 4.240 4.380 -0.140 RESID 2 (V): CA 61.832 61.832 61.702 0.131 RESID 2 (V): CB 33.321 33.321 32.584 0.737 RESID 2 (V): H 8.063 8.063 8.467 -0.404 RESID 3 (E): N 124.381 124.381 122.162 2.219 RESID 3 (E): HA 4.432 4.432 4.432 -0.000 RESID 3 (E): CA 55.660 55.660 55.622 0.038 RESID 3 (E): CB 31.558 31.558 30.955 0.603 RESID 3 (E): H 8.589 8.589 7.575 1.014 RESID 4 (A): N 124.910 124.910 127.798 -2.888 RESID 4 (A): HA 4.284 4.284 4.859 -0.575 RESID 4 (A): CA 53.537 53.537 50.535 3.002 RESID 4 (A): CB 19.535 19.535 20.377 -0.842 RESID 4 (A): H 8.442 8.442 8.286 0.156 RESID 5 (D): N 119.622 119.622 125.841 -6.219 RESID 5 (D): HA 4.643 4.643 4.381 0.262 RESID 5 (D): CB 42.674 42.674 41.458 1.216 RESID 5 (D): H 8.363 8.363 8.810 -0.447 RESID 7 (P): HA 4.651 4.651 4.392 0.259 RESID 7 (P): CA 64.065 64.065 63.740 0.325 RESID 7 (P): CB 31.924 31.924 31.690 0.234 RESID 8 (G): N 110.020 110.020 109.882 0.138 RESID 8 (G): CA 45.373 45.373 45.107 0.266 RESID 8 (G): H 8.879 8.879 8.646 0.233 RESID 9 (K): N 121.894 121.894 124.038 -2.144 RESID 9 (K): HA 5.137 5.137 5.277 -0.140 RESID 9 (K): CA 56.028 56.028 55.934 0.094 RESID 9 (K): CB 35.188 35.188 34.001 1.187 RESID 9 (K): H 8.011 8.011 7.397 0.614 RESID 10 (L): N 127.289 127.289 126.330 0.959 RESID 10 (L): HA 4.980 4.980 5.256 -0.276 RESID 10 (L): CA 53.494 53.494 53.102 0.392 RESID 10 (L): CB 44.494 44.494 46.000 -1.506 RESID 10 (L): H 9.536 9.536 9.043 0.493 RESID 11 (F): N 123.068 123.068 123.068 0.000 RESID 11 (F): HA 4.418 4.418 4.798 -0.380 RESID 11 (F): CA 57.168 57.168 55.807 1.361 RESID 11 (F): CB 41.206 41.206 42.212 -1.006 RESID 11 (F): H 9.386 9.386 9.302 0.084 RESID 12 (I): N 127.476 127.476 126.887 0.589 RESID 12 (I): HA 4.813 4.813 4.666 0.147 RESID 12 (I): CB 38.791 38.791 36.764 2.027 RESID 12 (I): H 7.949 7.949 8.115 -0.166 RESID 13 (G): N 110.661 110.661 110.442 0.219 RESID 13 (G): CA 43.750 43.750 43.366 0.384 RESID 13 (G): H 8.939 8.939 7.537 1.402 RESID 14 (G): N 107.213 107.213 111.361 -4.148 RESID 14 (G): CA 45.776 45.776 44.810 0.966 RESID 14 (G): H 8.126 8.126 8.655 -0.529 RESID 15 (L): N 115.288 115.288 119.524 -4.236 RESID 15 (L): HA 4.057 4.057 4.111 -0.054 RESID 15 (L): CA 54.639 54.639 55.117 -0.478 RESID 15 (L): CB 43.295 43.295 42.206 1.089 RESID 15 (L): H 7.621 7.621 7.717 -0.096 RESID 16 (N): N 120.674 120.674 118.293 2.381 RESID 16 (N): HA 4.573 4.573 4.659 -0.086 RESID 16 (N): CB 38.631 38.631 40.029 -1.398 RESID 16 (N): H 9.597 9.597 8.221 1.376 RESID 17 (T): N 122.538 122.538 112.737 9.801 RESID 17 (T): HA 3.900 3.900 4.277 -0.377 RESID 17 (T): CA 65.542 65.542 63.947 1.595 RESID 17 (T): CB 68.594 68.594 68.796 -0.202 RESID 17 (T): H 8.807 8.807 8.666 0.141 RESID 18 (E): N 118.149 118.149 118.512 -0.363 RESID 18 (E): HA 4.361 4.361 4.566 -0.205 RESID 18 (E): CA 56.413 56.413 55.713 0.700 RESID 18 (E): CB 29.914 29.914 29.376 0.538 RESID 18 (E): H 8.757 8.757 8.444 0.313 RESID 19 (T): N 119.146 119.146 117.667 1.479 RESID 19 (T): HA 4.088 4.088 4.276 -0.188 RESID 19 (T): CA 64.959 64.959 64.027 0.932 RESID 19 (T): CB 68.536 68.536 69.820 -1.284 RESID 19 (T): H 7.627 7.627 7.362 0.265 RESID 20 (N): N 126.361 126.361 122.107 4.254 RESID 20 (N): HA 4.916 4.916 4.944 -0.028 RESID 20 (N): CA 50.998 50.998 51.821 -0.823 RESID 20 (N): CB 40.354 40.354 41.393 -1.039 RESID 20 (N): H 8.076 8.076 8.339 -0.263 RESID 21 (E): N 118.317 118.317 121.390 -3.073 RESID 21 (E): HA 3.721 3.721 4.015 -0.294 RESID 21 (E): CA 61.820 61.820 60.200 1.620 RESID 21 (E): CB 28.871 28.871 29.552 -0.681 RESID 21 (E): H 10.233 10.233 8.731 1.502 RESID 22 (K): N 118.930 118.930 119.307 -0.377 RESID 22 (K): HA 4.164 4.164 4.109 0.055 RESID 22 (K): CA 58.795 58.795 58.702 0.093 RESID 22 (K): CB 31.727 31.727 31.961 -0.234 RESID 22 (K): H 7.920 7.920 8.378 -0.458 RESID 23 (A): N 123.201 123.201 120.912 2.289 RESID 23 (A): HA 4.323 4.323 4.279 0.044 RESID 23 (A): CA 55.021 55.021 54.483 0.538 RESID 23 (A): CB 19.024 19.024 18.498 0.526 RESID 23 (A): H 7.915 7.915 7.506 0.409 RESID 24 (L): N 116.213 116.213 118.154 -1.941 RESID 24 (L): HA 4.167 4.167 4.333 -0.166 RESID 24 (L): CA 58.095 58.095 56.934 1.161 RESID 24 (L): CB 42.458 42.458 42.382 0.076 RESID 24 (L): H 7.760 7.760 7.360 0.400 RESID 25 (E): N 119.637 119.637 118.792 0.845 RESID 25 (E): HA 3.763 3.763 4.076 -0.313 RESID 25 (E): CA 60.215 60.215 58.977 1.238 RESID 25 (E): CB 29.849 29.849 29.701 0.148 RESID 25 (E): H 8.545 8.545 8.667 -0.122 RESID 26 (A): N 121.001 121.001 121.040 -0.039 RESID 26 (A): HA 4.198 4.198 4.215 -0.017 RESID 26 (A): CA 55.081 55.081 54.367 0.714 RESID 26 (A): CB 18.419 18.419 18.836 -0.417 RESID 26 (A): H 7.975 7.975 7.531 0.444 RESID 27 (V): N 115.732 115.732 116.715 -0.983 RESID 27 (V): HA 3.943 3.943 3.951 -0.008 RESID 27 (V): CA 65.247 65.247 64.460 0.787 RESID 27 (V): CB 32.754 32.754 32.952 -0.198 RESID 27 (V): H 7.817 7.817 7.580 0.237 RESID 28 (F): N 115.329 115.329 118.339 -3.010 RESID 28 (F): HA 4.642 4.642 5.032 -0.390 RESID 28 (F): CA 62.702 62.702 59.723 2.979 RESID 28 (F): CB 38.284 38.284 39.215 -0.931 RESID 28 (F): H 8.607 8.607 7.776 0.831 RESID 29 (G): N 108.306 108.306 107.065 1.241 RESID 29 (G): CA 46.405 46.405 45.669 0.736 RESID 29 (G): H 8.425 8.425 7.835 0.590 RESID 30 (K): N 117.374 117.374 119.084 -1.710 RESID 30 (K): HA 4.096 4.096 4.060 0.036 RESID 30 (K): CA 57.893 57.893 57.583 0.310 RESID 30 (K): CB 31.996 31.996 31.900 0.096 RESID 30 (K): H 6.970 6.970 7.530 -0.560 RESID 31 (Y): N 115.689 115.689 116.936 -1.247 RESID 31 (Y): HA 4.295 4.295 4.780 -0.485 RESID 31 (Y): CA 59.813 59.813 58.679 1.134 RESID 31 (Y): CB 38.793 38.793 40.805 -2.012 RESID 31 (Y): H 7.741 7.741 7.609 0.132 RESID 32 (G): N 104.475 104.475 104.240 0.235 RESID 32 (G): CA 44.596 44.596 45.506 -0.910 RESID 32 (G): H 7.401 7.401 7.570 -0.169 RESID 33 (R): N 116.936 116.936 120.391 -3.455 RESID 33 (R): HA 4.282 4.282 4.435 -0.153 RESID 33 (R): CA 57.903 57.903 55.970 1.933 RESID 33 (R): CB 30.754 30.754 30.730 0.024 RESID 33 (R): H 8.286 8.286 8.474 -0.188 RESID 34 (I): N 128.703 128.703 125.399 3.304 RESID 34 (I): HA 4.028 4.028 4.039 -0.011 RESID 34 (I): CA 60.851 60.851 61.967 -1.116 RESID 34 (I): CB 39.937 39.937 38.977 0.960 RESID 34 (I): H 8.797 8.797 8.495 0.302 RESID 35 (V): N 122.207 122.207 122.575 -0.368 RESID 35 (V): HA 4.277 4.277 4.308 -0.031 RESID 35 (V): CA 62.388 62.388 62.590 -0.202 RESID 35 (V): CB 33.054 33.054 32.948 0.106 RESID 35 (V): H 8.859 8.859 8.908 -0.049 RESID 36 (E): N 118.922 118.922 119.244 -0.322 RESID 36 (E): HA 4.535 4.535 4.530 0.005 RESID 36 (E): CA 56.844 56.844 55.972 0.872 RESID 36 (E): CB 34.132 34.132 32.979 1.153 RESID 36 (E): H 7.228 7.228 7.647 -0.419 RESID 37 (V): N 126.068 126.068 122.812 3.256 RESID 37 (V): HA 4.420 4.420 4.369 0.051 RESID 37 (V): CA 62.410 62.410 61.380 1.030 RESID 37 (V): CB 33.908 33.908 34.981 -1.073 RESID 37 (V): H 8.607 8.607 8.538 0.069 RESID 38 (L): N 129.638 129.638 125.404 4.234 RESID 38 (L): HA 4.792 4.792 4.831 -0.039 RESID 38 (L): CA 53.395 53.395 53.815 -0.420 RESID 38 (L): CB 44.538 44.538 45.635 -1.097 RESID 38 (L): H 9.052 9.052 8.956 0.096 RESID 39 (L): N 128.599 128.599 123.148 5.451 RESID 39 (L): HA 4.400 4.400 4.504 -0.104 RESID 39 (L): CA 53.997 53.997 54.425 -0.428 RESID 39 (L): CB 44.232 44.232 44.852 -0.620 RESID 39 (L): H 9.030 9.030 8.336 0.694 RESID 40 (M): N 125.937 125.937 125.277 0.660 RESID 40 (M): HA 4.595 4.595 4.736 -0.141 RESID 40 (M): CA 54.617 54.617 53.286 1.331 RESID 40 (M): CB 29.778 29.778 32.377 -2.599 RESID 40 (M): H 7.848 7.848 8.162 -0.314 RESID 41 (K): N 122.049 122.049 119.613 2.436 RESID 41 (K): HA 4.911 4.911 4.845 0.066 RESID 41 (K): CA 54.708 54.708 54.492 0.216 RESID 41 (K): CB 36.342 36.342 35.744 0.598 RESID 41 (K): H 8.444 8.444 8.191 0.253 RESID 42 (D): N 123.896 123.896 121.074 2.822 RESID 42 (D): HA 4.685 4.685 4.530 0.155 RESID 42 (D): CB 43.050 43.050 42.605 0.445 RESID 42 (D): H 8.864 8.864 8.787 0.077 RESID 43 (R): N 126.892 126.892 122.107 4.785 RESID 43 (R): HA 4.155 4.155 4.386 -0.231 RESID 43 (R): CA 58.790 58.790 57.345 1.445 RESID 43 (R): CB 30.330 30.330 30.750 -0.420 RESID 43 (R): H 8.983 8.983 8.662 0.321 RESID 44 (E): N 117.468 117.468 118.118 -0.650 RESID 44 (E): HA 4.371 4.371 4.422 -0.051 RESID 44 (E): CA 58.683 58.683 57.306 1.377 RESID 44 (E): CB 30.160 30.160 31.286 -1.126 RESID 44 (E): H 8.687 8.687 9.034 -0.347 RESID 45 (T): N 107.088 107.088 109.768 -2.680 RESID 45 (T): HA 4.447 4.447 4.462 -0.015 RESID 45 (T): CA 61.838 61.838 61.524 0.314 RESID 45 (T): CB 71.163 71.163 70.468 0.695 RESID 45 (T): H 8.172 8.172 7.786 0.386 RESID 46 (N): N 117.525 117.525 116.030 1.495 RESID 46 (N): HA 4.496 4.496 4.499 -0.003 RESID 46 (N): CA 55.027 55.027 54.939 0.088 RESID 46 (N): CB 38.541 38.541 37.053 1.488 RESID 46 (N): H 8.389 8.389 8.499 -0.110 RESID 47 (K): N 117.695 117.695 119.109 -1.414 RESID 47 (K): HA 4.457 4.457 4.416 0.041 RESID 47 (K): CA 55.547 55.547 54.913 0.634 RESID 47 (K): CB 34.068 34.068 33.329 0.739 RESID 47 (K): H 7.649 7.649 7.484 0.165 RESID 48 (S): N 116.260 116.260 119.690 -3.430 RESID 48 (S): HA 4.384 4.384 4.515 -0.131 RESID 48 (S): CA 58.462 58.462 59.561 -1.099 RESID 48 (S): CB 64.621 64.621 63.485 1.136 RESID 48 (S): H 8.787 8.787 8.454 0.333 RESID 49 (R): N 124.026 124.026 125.046 -1.020 RESID 49 (R): HA 4.459 4.459 4.336 0.123 RESID 49 (R): CA 56.741 56.741 56.434 0.307 RESID 49 (R): CB 31.900 31.900 30.110 1.790 RESID 49 (R): H 9.079 9.079 8.774 0.305 RESID 50 (G): N 106.539 106.539 106.811 -0.272 RESID 50 (G): CA 45.848 45.848 45.333 0.515 RESID 50 (G): H 9.178 9.178 8.634 0.544 RESID 51 (F): N 112.056 112.056 115.296 -3.240 RESID 51 (F): HA 5.296 5.296 5.650 -0.354 RESID 51 (F): CA 55.113 55.113 54.153 0.960 RESID 51 (F): CB 41.402 41.402 41.751 -0.349 RESID 51 (F): H 7.004 7.004 7.260 -0.256 RESID 52 (A): N 120.974 120.974 119.631 1.343 RESID 52 (A): HA 4.839 4.839 4.599 0.240 RESID 52 (A): CA 49.666 49.666 50.965 -1.299 RESID 52 (A): CB 25.592 25.592 21.925 3.667 RESID 52 (A): H 8.832 8.832 7.699 1.133 RESID 53 (F): N 113.680 113.680 114.991 -1.311 RESID 53 (F): HA 5.673 5.673 5.737 -0.064 RESID 53 (F): CA 56.140 56.140 56.809 -0.669 RESID 53 (F): CB 42.661 42.661 44.231 -1.570 RESID 53 (F): H 8.710 8.710 7.976 0.734 RESID 54 (V): N 124.889 124.889 119.731 5.158 RESID 54 (V): HA 4.680 4.680 4.619 0.061 RESID 54 (V): CB 35.343 35.343 35.992 -0.649 RESID 54 (V): H 8.800 8.800 8.557 0.243 RESID 55 (T): N 123.052 123.052 125.586 -2.534 RESID 55 (T): HA 5.159 5.159 5.179 -0.020 RESID 55 (T): CA 61.912 61.912 61.523 0.389 RESID 55 (T): CB 69.698 69.698 69.619 0.079 RESID 55 (T): H 8.943 8.943 8.980 -0.037 RESID 56 (F): N 128.514 128.514 125.701 2.813 RESID 56 (F): HA 4.815 4.815 4.733 0.082 RESID 56 (F): CA 58.294 58.294 57.213 1.081 RESID 56 (F): CB 40.666 40.666 40.370 0.296 RESID 56 (F): H 8.917 8.917 9.330 -0.413 RESID 57 (E): N 121.809 121.809 121.398 0.411 RESID 57 (E): HA 3.952 3.952 4.251 -0.299 RESID 57 (E): CA 59.502 59.502 58.062 1.440 RESID 57 (E): CB 30.551 30.551 30.584 -0.033 RESID 57 (E): H 8.240 8.240 8.454 -0.214 RESID 58 (S): N 112.478 112.478 112.593 -0.115 RESID 58 (S): HA 5.333 5.333 4.972 0.361 RESID 58 (S): CA 53.261 53.261 54.303 -1.042 RESID 58 (S): CB 64.505 64.505 64.555 -0.050 RESID 58 (S): H 9.461 9.461 7.791 1.670 RESID 59 (P): HA 4.148 4.148 4.581 -0.433 RESID 59 (P): CA 65.069 65.069 63.706 1.363 RESID 59 (P): CB 32.402 32.402 31.794 0.609 RESID 60 (A): N 120.882 120.882 121.118 -0.236 RESID 60 (A): HA 4.098 4.098 4.459 -0.361 RESID 60 (A): CA 55.355 55.355 52.870 2.485 RESID 60 (A): CB 18.413 18.413 19.772 -1.359 RESID 60 (A): H 7.957 7.957 7.541 0.416 RESID 61 (D): N 120.196 120.196 120.687 -0.491 RESID 61 (D): HA 4.304 4.304 4.488 -0.184 RESID 61 (D): CA 56.972 56.972 57.085 -0.113 RESID 61 (D): CB 40.288 40.288 40.554 -0.267 RESID 61 (D): H 7.157 7.157 7.716 -0.559 RESID 62 (A): N 119.636 119.636 121.198 -1.562 RESID 62 (A): HA 3.267 3.267 2.645 0.622 RESID 62 (A): CA 54.367 54.367 54.482 -0.115 RESID 62 (A): CB 19.004 19.004 18.174 0.830 RESID 62 (A): H 6.901 6.901 7.303 -0.402 RESID 63 (K): N 117.322 117.322 118.519 -1.197 RESID 63 (K): HA 3.975 3.975 3.907 0.068 RESID 63 (K): CA 59.638 59.638 59.361 0.277 RESID 63 (K): CB 32.046 32.046 32.036 0.010 RESID 63 (K): H 7.605 7.605 7.785 -0.180 RESID 64 (D): N 120.944 120.944 119.270 1.674 RESID 64 (D): HA 4.364 4.364 4.401 -0.037 RESID 64 (D): CA 57.495 57.495 56.389 1.106 RESID 64 (D): CB 40.504 40.504 40.888 -0.384 RESID 64 (D): H 7.488 7.488 7.823 -0.335 RESID 65 (A): N 122.197 122.197 120.492 1.705 RESID 65 (A): HA 2.353 2.353 2.697 -0.344 RESID 65 (A): CA 54.483 54.483 54.182 0.301 RESID 65 (A): CB 19.852 19.852 18.958 0.894 RESID 65 (A): H 7.806 7.806 7.124 0.682 RESID 66 (A): N 118.722 118.722 119.001 -0.279 RESID 66 (A): HA 3.859 3.859 4.079 -0.220 RESID 66 (A): CA 55.381 55.381 53.711 1.671 RESID 66 (A): CB 17.814 17.814 18.512 -0.699 RESID 66 (A): H 8.247 8.247 7.764 0.483 RESID 67 (R): N 116.529 116.529 116.080 0.449 RESID 67 (R): HA 4.106 4.106 4.325 -0.219 RESID 67 (R): CA 58.934 58.934 56.840 2.094 RESID 67 (R): CB 30.152 30.152 30.533 -0.381 RESID 67 (R): H 7.803 7.803 7.558 0.245 RESID 68 (D): N 116.394 116.394 119.336 -2.942 RESID 68 (D): HA 4.732 4.732 4.699 0.033 RESID 68 (D): CB 42.683 42.683 43.086 -0.403 RESID 68 (D): H 7.800 7.800 8.116 -0.316 RESID 69 (M): N 111.832 111.832 117.781 -5.949 RESID 69 (M): HA 4.902 4.902 4.361 0.541 RESID 69 (M): CA 53.703 53.703 57.009 -3.306 RESID 69 (M): CB 32.130 32.130 33.412 -1.282 RESID 69 (M): H 8.203 8.203 8.103 0.100 RESID 70 (N): N 116.507 116.507 118.116 -1.609 RESID 70 (N): HA 4.459 4.459 4.594 -0.135 RESID 70 (N): CA 56.973 56.973 54.787 2.186 RESID 70 (N): CB 38.772 38.772 37.870 0.902 RESID 70 (N): H 7.724 7.724 7.874 -0.150 RESID 71 (G): N 117.038 117.038 113.594 3.444 RESID 71 (G): CA 45.945 45.945 45.231 0.714 RESID 71 (G): H 9.065 9.065 8.082 0.983 RESID 72 (K): N 120.950 120.950 120.735 0.215 RESID 72 (K): HA 4.435 4.435 4.550 -0.115 RESID 72 (K): CA 55.424 55.424 54.821 0.603 RESID 72 (K): CB 33.056 33.056 33.536 -0.480 RESID 72 (K): H 7.949 7.949 7.659 0.290 RESID 73 (S): N 112.847 112.847 112.843 0.004 RESID 73 (S): HA 5.076 5.076 5.144 -0.068 RESID 73 (S): CA 57.821 57.821 56.529 1.292 RESID 73 (S): CB 64.481 64.481 65.219 -0.738 RESID 73 (S): H 8.078 8.078 8.191 -0.113 RESID 74 (L): N 127.515 127.515 124.170 3.345 RESID 74 (L): HA 4.591 4.591 4.726 -0.135 RESID 74 (L): CA 54.810 54.810 53.642 1.167 RESID 74 (L): CB 44.722 44.722 45.400 -0.678 RESID 74 (L): H 9.069 9.069 8.776 0.293 RESID 75 (D): N 128.803 128.803 124.334 4.469 RESID 75 (D): HA 4.341 4.341 4.247 0.094 RESID 75 (D): CA 55.686 55.686 56.161 -0.475 RESID 75 (D): CB 39.429 39.429 40.898 -1.469 RESID 75 (D): H 9.565 9.565 9.182 0.383 RESID 76 (G): N 101.959 101.959 104.605 -2.646 RESID 76 (G): CA 45.659 45.659 44.895 0.763 RESID 76 (G): H 8.447 8.447 8.088 0.359 RESID 77 (K): N 120.026 120.026 122.242 -2.216 RESID 77 (K): HA 4.712 4.712 4.741 -0.029 RESID 77 (K): CB 34.902 34.902 34.507 0.395 RESID 77 (K): H 7.417 7.417 8.129 -0.712 RESID 78 (A): N 125.190 125.190 127.346 -2.156 RESID 78 (A): HA 4.537 4.537 4.841 -0.304 RESID 78 (A): CA 51.602 51.602 52.009 -0.407 RESID 78 (A): CB 18.228 18.228 19.420 -1.192 RESID 78 (A): H 8.304 8.304 8.685 -0.381 RESID 79 (I): N 119.566 119.566 116.215 3.351 RESID 79 (I): HA 4.843 4.843 5.171 -0.328 RESID 79 (I): CA 60.777 60.777 58.852 1.925 RESID 79 (I): CB 40.554 40.554 41.989 -1.435 RESID 79 (I): H 8.293 8.293 8.758 -0.465 RESID 80 (K): N 123.948 123.948 120.534 3.414 RESID 80 (K): HA 5.003 5.003 4.979 0.024 RESID 80 (K): CA 54.328 54.328 54.260 0.068 RESID 80 (K): CB 34.970 34.970 36.317 -1.347 RESID 80 (K): H 8.552 8.552 8.695 -0.143 RESID 81 (V): N 123.950 123.950 124.963 -1.013 RESID 81 (V): HA 5.300 5.300 5.122 0.178 RESID 81 (V): CA 61.023 61.023 60.837 0.186 RESID 81 (V): CB 34.701 34.701 34.878 -0.177 RESID 81 (V): H 8.753 8.753 8.648 0.105 RESID 82 (E): N 123.264 123.264 124.095 -0.831 RESID 82 (E): HA 4.753 4.753 4.650 0.103 RESID 82 (E): CB 34.973 34.973 33.382 1.591 RESID 82 (E): H 9.060 9.060 8.432 0.628 RESID 83 (Q): N 121.972 121.972 121.806 0.166 RESID 83 (Q): HA 4.338 4.338 4.407 -0.069 RESID 83 (Q): CA 57.364 57.364 56.497 0.867 RESID 83 (Q): CB 28.986 28.986 29.208 -0.222 RESID 83 (Q): H 8.790 8.790 8.505 0.285 RESID 84 (A): N 129.351 129.351 129.791 -0.440 RESID 84 (A): HA 5.276 5.276 4.611 0.665 RESID 84 (A): CA 52.862 52.862 52.394 0.468 RESID 84 (A): CB 19.761 19.761 20.453 -0.692 RESID 84 (A): H 9.051 9.051 8.552 0.499 RESID 85 (T): HA 4.767 4.767 4.881 -0.114 RESID 85 (T): CB 70.557 70.557 71.950 -1.393 RESID 86 (K): N 120.733 120.733 121.574 -0.841 RESID 86 (K): HA 4.460 4.460 4.387 0.073 RESID 86 (K): CB 32.313 32.313 31.766 0.547 RESID 86 (K): H 8.517 8.517 8.010 0.507 RESID 87 (P): HA 4.433 4.433 4.453 -0.020 RESID 87 (P): CA 63.096 63.096 62.922 0.174 RESID 87 (P): CB 32.118 32.118 32.471 -0.353 RESID 88 (S): N 117.293 117.293 113.062 4.231 RESID 88 (S): HA 4.262 4.262 4.499 -0.237 RESID 88 (S): CA 59.204 59.204 58.463 0.741 RESID 88 (S): CB 63.891 63.891 63.294 0.597 RESID 88 (S): H 8.508 8.508 8.041 0.467 RESID 89 (F): N 120.710 120.710 118.310 2.400 RESID 89 (F): HA 4.643 4.643 4.519 0.124 RESID 89 (F): CA 57.469 57.469 59.152 -1.683 RESID 89 (F): CB 39.240 39.240 38.109 1.131 RESID 89 (F): H 7.930 7.930 7.720 0.210 RESID 90 (E): N 121.794 121.794 113.878 7.916 RESID 90 (E): HA 4.287 4.287 4.512 -0.225 RESID 90 (E): CA 56.701 56.701 56.769 -0.068 RESID 90 (E): CB 30.383 30.383 30.319 0.064 RESID 90 (E): H 8.099 8.099 8.036 0.063 RESID 91 (S): N 116.607 116.607 113.706 2.901 RESID 91 (S): HA 4.419 4.419 4.567 -0.148 RESID 91 (S): CA 59.090 59.090 58.965 0.125 RESID 91 (S): CB 64.011 64.011 64.511 -0.500 RESID 91 (S): H 8.194 8.194 7.967 0.227 RESID 92 (G): N 110.531 110.531 108.343 2.188 RESID 92 (G): CA 45.493 45.493 45.710 -0.217 RESID 92 (G): H 8.395 8.395 8.076 0.319 RESID 93 (R): N 120.515 120.515 120.352 0.163 RESID 93 (R): HA 4.398 4.398 4.519 -0.121 RESID 93 (R): CA 56.203 56.203 55.018 1.185 RESID 93 (R): CB 31.056 31.056 32.656 -1.599 RESID 93 (R): H 8.046 8.046 7.955 0.091 RESID 94 (R): N 123.050 123.050 121.037 2.013 RESID 94 (R): HA 4.408 4.408 4.109 0.299 RESID 94 (R): CB 31.051 31.051 29.119 1.932 RESID 94 (R): H 8.403 8.403 9.015 -0.612 N HA C CA CB H RESID 3 (E): 2.219 -0.000 ----- 0.038 0.603 1.014 RESID 4 (A): -2.888 -0.575 ----- 3.002 -0.842 0.156 RESID 5 (D): -6.219 0.262 ----- ----- 1.216 -0.447 RESID 7 (P): ----- 0.259 ----- 0.325 0.234 ----- RESID 8 (G): 0.138 ----- ----- 0.266 ----- 0.233 RESID 9 (K): -2.144 -0.140 ----- 0.094 1.187 0.614 RESID 10 (L): 0.959 -0.276 ----- 0.392 -1.506 0.493 RESID 11 (F): 0.000 -0.380 ----- 1.361 -1.006 0.084 RESID 12 (I): 0.589 0.147 ----- ----- 2.027 -0.166 RESID 13 (G): 0.219 ----- ----- 0.384 ----- 1.402 RESID 14 (G): -4.148 ----- ----- 0.966 ----- -0.529 RESID 15 (L): -4.236 -0.054 ----- -0.478 1.089 -0.096 RESID 16 (N): 2.381 -0.086 ----- ----- -1.398 1.376 RESID 17 (T): 9.801 -0.377 ----- 1.595 -0.202 0.141 RESID 18 (E): -0.363 -0.205 ----- 0.700 0.538 0.313 RESID 19 (T): 1.479 -0.188 ----- 0.932 -1.284 0.265 RESID 20 (N): 4.254 -0.028 ----- -0.823 -1.039 -0.263 RESID 21 (E): -3.073 -0.294 ----- 1.620 -0.681 1.502 RESID 22 (K): -0.377 0.055 ----- 0.093 -0.234 -0.458 RESID 23 (A): 2.289 0.044 ----- 0.538 0.526 0.409 RESID 24 (L): -1.941 -0.166 ----- 1.161 0.076 0.400 RESID 25 (E): 0.845 -0.313 ----- 1.238 0.148 -0.122 RESID 26 (A): -0.039 -0.017 ----- 0.714 -0.417 0.444 RESID 27 (V): -0.983 -0.008 ----- 0.787 -0.198 0.237 RESID 28 (F): -3.010 -0.390 ----- 2.979 -0.931 0.831 RESID 29 (G): 1.241 ----- ----- 0.736 ----- 0.590 RESID 30 (K): -1.710 0.036 ----- 0.310 0.096 -0.560 RESID 31 (Y): -1.247 -0.485 ----- 1.134 -2.012 0.132 RESID 32 (G): 0.235 ----- ----- -0.910 ----- -0.169 RESID 33 (R): -3.455 -0.153 ----- 1.933 0.024 -0.188 RESID 34 (I): 3.304 -0.011 ----- -1.116 0.960 0.302 RESID 35 (V): -0.368 -0.031 ----- -0.202 0.106 -0.049 RESID 36 (E): -0.322 0.005 ----- 0.872 1.153 -0.419 RESID 37 (V): 3.256 0.051 ----- 1.030 -1.073 0.069 RESID 38 (L): 4.234 -0.039 ----- -0.420 -1.097 0.096 RESID 39 (L): 5.451 -0.104 ----- -0.428 -0.620 0.694 RESID 40 (M): 0.660 -0.141 ----- 1.331 -2.599 -0.314 RESID 41 (K): 2.436 0.066 ----- 0.216 0.598 0.253 RESID 42 (D): 2.822 0.155 ----- ----- 0.445 0.077 RESID 43 (R): 4.785 -0.231 ----- 1.445 -0.420 0.321 RESID 44 (E): -0.650 -0.051 ----- 1.377 -1.126 -0.347 RESID 45 (T): -2.680 -0.015 ----- 0.314 0.695 0.386 RESID 46 (N): 1.495 -0.003 ----- 0.088 1.488 -0.110 RESID 47 (K): -1.414 0.041 ----- 0.634 0.739 0.165 RESID 48 (S): -3.430 -0.131 ----- -1.099 1.136 0.333 RESID 49 (R): -1.020 0.123 ----- 0.307 1.790 0.305 RESID 50 (G): -0.272 ----- ----- 0.515 ----- 0.544 RESID 51 (F): -3.240 -0.354 ----- 0.960 -0.349 -0.256 RESID 52 (A): 1.343 0.240 ----- -1.299 3.667 1.133 RESID 53 (F): -1.311 -0.064 ----- -0.669 -1.570 0.734 RESID 54 (V): 5.158 0.061 ----- ----- -0.649 0.243 RESID 55 (T): -2.534 -0.020 ----- 0.389 0.079 -0.037 RESID 56 (F): 2.813 0.082 ----- 1.081 0.296 -0.413 RESID 57 (E): 0.411 -0.299 ----- 1.440 -0.033 -0.214 RESID 58 (S): -0.115 0.361 ----- -1.042 -0.050 1.670 RESID 59 (P): ----- -0.433 ----- 1.363 0.609 ----- RESID 60 (A): -0.236 -0.361 ----- 2.485 -1.359 0.416 RESID 61 (D): -0.491 -0.184 ----- -0.113 -0.267 -0.559 RESID 62 (A): -1.562 0.622 ----- -0.115 0.830 -0.402 RESID 63 (K): -1.197 0.068 ----- 0.277 0.010 -0.180 RESID 64 (D): 1.674 -0.037 ----- 1.106 -0.384 -0.335 RESID 65 (A): 1.705 -0.344 ----- 0.301 0.894 0.682 RESID 66 (A): -0.279 -0.220 ----- 1.671 -0.699 0.483 RESID 67 (R): 0.449 -0.219 ----- 2.094 -0.381 0.245 RESID 68 (D): -2.942 0.033 ----- ----- -0.403 -0.316 RESID 69 (M): -5.949 0.541 ----- -3.306 -1.282 0.100 RESID 70 (N): -1.609 -0.135 ----- 2.186 0.902 -0.150 RESID 71 (G): 3.444 ----- ----- 0.714 ----- 0.983 RESID 72 (K): 0.215 -0.115 ----- 0.603 -0.480 0.290 RESID 73 (S): 0.004 -0.068 ----- 1.292 -0.738 -0.113 RESID 74 (L): 3.345 -0.135 ----- 1.167 -0.678 0.293 RESID 75 (D): 4.469 0.094 ----- -0.475 -1.469 0.383 RESID 76 (G): -2.646 ----- ----- 0.763 ----- 0.359 RESID 77 (K): -2.216 -0.029 ----- ----- 0.395 -0.712 RESID 78 (A): -2.156 -0.304 ----- -0.407 -1.192 -0.381 RESID 79 (I): 3.351 -0.328 ----- 1.925 -1.435 -0.465 RESID 80 (K): 3.414 0.024 ----- 0.068 -1.347 -0.143 RESID 81 (V): -1.013 0.178 ----- 0.186 -0.177 0.105 RESID 82 (E): -0.831 0.103 ----- ----- 1.591 0.628 RESID 83 (Q): 0.166 -0.069 ----- 0.867 -0.222 0.285 RESID 84 (A): -0.440 0.665 ----- 0.468 -0.692 0.499 RESID 85 (T): ----- -0.114 ----- ----- -1.393 ----- RESID 86 (K): -0.841 0.073 ----- ----- 0.547 0.507 RESID 87 (P): ----- -0.020 ----- 0.174 -0.353 ----- RESID 88 (S): 4.231 -0.237 ----- 0.741 0.597 0.467 RESID 89 (F): 2.400 0.124 ----- -1.683 1.131 0.210 RESID 90 (E): 7.916 -0.225 ----- -0.068 0.064 0.063 RESID 91 (S): 2.901 -0.148 ----- 0.125 -0.500 0.227 RESID 92 (G): 2.188 ----- ----- -0.217 ----- 0.319 RESID 93 (R): 0.163 -0.121 ----- 1.185 -1.599 0.091 RESID 94 (R): 2.013 0.299 ----- ----- 1.932 -0.612 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 88 Average Difference: -0.323 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 100 Average Difference: 0.019 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 81 Average Difference: -0.522 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 83 Average Difference: 0.087 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 88 Average Difference: -0.178 +/- 0.489 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 120.305 0.406 RESID 2 (V): HA 4.240 4.240 3.665 0.575 RESID 2 (V): CA 61.832 61.832 63.498 -1.666 RESID 2 (V): CB 33.321 33.321 31.334 1.987 RESID 2 (V): H 8.063 8.063 8.806 -0.743 RESID 3 (E): N 124.381 124.381 120.974 3.407 RESID 3 (E): HA 4.432 4.432 4.470 -0.037 RESID 3 (E): CA 55.660 55.660 55.590 0.070 RESID 3 (E): CB 31.558 31.558 30.799 0.759 RESID 3 (E): H 8.589 8.589 8.047 0.542 RESID 4 (A): N 124.910 124.910 128.916 -4.006 RESID 4 (A): HA 4.284 4.284 4.566 -0.282 RESID 4 (A): CA 53.537 53.537 50.639 2.898 RESID 4 (A): CB 19.535 19.535 19.546 -0.011 RESID 4 (A): H 8.442 8.442 8.480 -0.038 RESID 5 (D): N 119.622 119.622 124.190 -4.568 RESID 5 (D): HA 4.643 4.643 4.495 0.148 RESID 5 (D): CB 42.674 42.674 42.761 -0.087 RESID 5 (D): H 8.363 8.363 8.365 -0.002 RESID 7 (P): HA 4.651 4.651 4.194 0.457 RESID 7 (P): CA 64.065 64.065 63.593 0.472 RESID 7 (P): CB 31.924 31.924 31.685 0.239 RESID 8 (G): N 110.020 110.020 109.449 0.571 RESID 8 (G): CA 45.373 45.373 44.991 0.382 RESID 8 (G): H 8.879 8.879 8.367 0.512 RESID 9 (K): N 121.894 121.894 123.487 -1.593 RESID 9 (K): HA 5.137 5.137 5.454 -0.317 RESID 9 (K): CA 56.028 56.028 55.246 0.782 RESID 9 (K): CB 35.188 35.188 34.352 0.835 RESID 9 (K): H 8.011 8.011 7.599 0.412 RESID 10 (L): N 127.289 127.289 126.376 0.913 RESID 10 (L): HA 4.980 4.980 5.330 -0.350 RESID 10 (L): CA 53.494 53.494 53.126 0.368 RESID 10 (L): CB 44.494 44.494 45.663 -1.169 RESID 10 (L): H 9.536 9.536 9.089 0.447 RESID 11 (F): N 123.068 123.068 122.955 0.113 RESID 11 (F): HA 4.418 4.418 4.763 -0.345 RESID 11 (F): CA 57.168 57.168 55.726 1.442 RESID 11 (F): CB 41.206 41.206 42.335 -1.129 RESID 11 (F): H 9.386 9.386 9.299 0.087 RESID 12 (I): N 127.476 127.476 126.815 0.661 RESID 12 (I): HA 4.813 4.813 4.702 0.111 RESID 12 (I): CB 38.791 38.791 36.774 2.017 RESID 12 (I): H 7.949 7.949 8.053 -0.104 RESID 13 (G): N 110.661 110.661 110.357 0.304 RESID 13 (G): CA 43.750 43.750 43.462 0.288 RESID 13 (G): H 8.939 8.939 7.545 1.394 RESID 14 (G): N 107.213 107.213 111.646 -4.433 RESID 14 (G): CA 45.776 45.776 44.784 0.992 RESID 14 (G): H 8.126 8.126 8.618 -0.492 RESID 15 (L): N 115.288 115.288 119.495 -4.207 RESID 15 (L): HA 4.057 4.057 4.138 -0.081 RESID 15 (L): CA 54.639 54.639 54.960 -0.321 RESID 15 (L): CB 43.295 43.295 42.268 1.027 RESID 15 (L): H 7.621 7.621 7.916 -0.295 RESID 16 (N): N 120.674 120.674 118.179 2.495 RESID 16 (N): HA 4.573 4.573 4.712 -0.139 RESID 16 (N): CB 38.631 38.631 40.135 -1.504 RESID 16 (N): H 9.597 9.597 8.244 1.353 RESID 17 (T): N 122.538 122.538 112.775 9.763 RESID 17 (T): HA 3.900 3.900 4.136 -0.236 RESID 17 (T): CA 65.542 65.542 64.276 1.266 RESID 17 (T): CB 68.594 68.594 68.756 -0.162 RESID 17 (T): H 8.807 8.807 8.616 0.191 RESID 18 (E): N 118.149 118.149 118.226 -0.077 RESID 18 (E): HA 4.361 4.361 4.411 -0.050 RESID 18 (E): CA 56.413 56.413 56.322 0.091 RESID 18 (E): CB 29.914 29.914 29.157 0.757 RESID 18 (E): H 8.757 8.757 8.587 0.170 RESID 19 (T): N 119.146 119.146 117.526 1.620 RESID 19 (T): HA 4.088 4.088 4.192 -0.104 RESID 19 (T): CA 64.959 64.959 63.891 1.068 RESID 19 (T): CB 68.536 68.536 69.698 -1.162 RESID 19 (T): H 7.627 7.627 7.517 0.110 RESID 20 (N): N 126.361 126.361 122.290 4.071 RESID 20 (N): HA 4.916 4.916 4.856 0.060 RESID 20 (N): CA 50.998 50.998 51.943 -0.945 RESID 20 (N): CB 40.354 40.354 41.343 -0.989 RESID 20 (N): H 8.076 8.076 8.419 -0.343 RESID 21 (E): N 118.317 118.317 121.306 -2.989 RESID 21 (E): HA 3.721 3.721 4.050 -0.329 RESID 21 (E): CA 61.820 61.820 60.432 1.388 RESID 21 (E): CB 28.871 28.871 29.344 -0.473 RESID 21 (E): H 10.233 10.233 8.702 1.531 RESID 22 (K): N 118.930 118.930 119.181 -0.251 RESID 22 (K): HA 4.164 4.164 4.131 0.033 RESID 22 (K): CA 58.795 58.795 58.392 0.403 RESID 22 (K): CB 31.727 31.727 31.944 -0.217 RESID 22 (K): H 7.920 7.920 8.423 -0.503 RESID 23 (A): N 123.201 123.201 120.415 2.786 RESID 23 (A): HA 4.323 4.323 4.297 0.026 RESID 23 (A): CA 55.021 55.021 54.378 0.643 RESID 23 (A): CB 19.024 19.024 18.417 0.607 RESID 23 (A): H 7.915 7.915 7.402 0.513 RESID 24 (L): N 116.213 116.213 118.585 -2.372 RESID 24 (L): HA 4.167 4.167 4.326 -0.159 RESID 24 (L): CA 58.095 58.095 57.104 0.991 RESID 24 (L): CB 42.458 42.458 42.355 0.103 RESID 24 (L): H 7.760 7.760 7.293 0.467 RESID 25 (E): N 119.637 119.637 118.843 0.794 RESID 25 (E): HA 3.763 3.763 4.051 -0.288 RESID 25 (E): CA 60.215 60.215 59.062 1.153 RESID 25 (E): CB 29.849 29.849 29.577 0.272 RESID 25 (E): H 8.545 8.545 8.514 0.031 RESID 26 (A): N 121.001 121.001 120.971 0.030 RESID 26 (A): HA 4.198 4.198 4.274 -0.076 RESID 26 (A): CA 55.081 55.081 54.497 0.584 RESID 26 (A): CB 18.419 18.419 18.872 -0.452 RESID 26 (A): H 7.975 7.975 7.490 0.485 RESID 27 (V): N 115.732 115.732 116.294 -0.562 RESID 27 (V): HA 3.943 3.943 3.989 -0.046 RESID 27 (V): CA 65.247 65.247 64.087 1.160 RESID 27 (V): CB 32.754 32.754 32.520 0.234 RESID 27 (V): H 7.817 7.817 7.443 0.374 RESID 28 (F): N 115.329 115.329 118.356 -3.027 RESID 28 (F): HA 4.642 4.642 4.955 -0.313 RESID 28 (F): CA 62.702 62.702 59.870 2.832 RESID 28 (F): CB 38.284 38.284 39.191 -0.906 RESID 28 (F): H 8.607 8.607 7.984 0.623 RESID 29 (G): N 108.306 108.306 107.036 1.270 RESID 29 (G): CA 46.405 46.405 45.672 0.733 RESID 29 (G): H 8.425 8.425 7.808 0.617 RESID 30 (K): N 117.374 117.374 118.970 -1.596 RESID 30 (K): HA 4.096 4.096 4.072 0.024 RESID 30 (K): CA 57.893 57.893 57.498 0.395 RESID 30 (K): CB 31.996 31.996 31.816 0.180 RESID 30 (K): H 6.970 6.970 7.595 -0.625 RESID 31 (Y): N 115.689 115.689 117.056 -1.367 RESID 31 (Y): HA 4.295 4.295 4.782 -0.487 RESID 31 (Y): CA 59.813 59.813 58.622 1.191 RESID 31 (Y): CB 38.793 38.793 40.879 -2.086 RESID 31 (Y): H 7.741 7.741 7.589 0.152 RESID 32 (G): N 104.475 104.475 104.336 0.139 RESID 32 (G): CA 44.596 44.596 45.509 -0.913 RESID 32 (G): H 7.401 7.401 7.555 -0.154 RESID 33 (R): N 116.936 116.936 120.518 -3.582 RESID 33 (R): HA 4.282 4.282 4.408 -0.126 RESID 33 (R): CA 57.903 57.903 56.010 1.893 RESID 33 (R): CB 30.754 30.754 30.711 0.043 RESID 33 (R): H 8.286 8.286 8.524 -0.238 RESID 34 (I): N 128.703 128.703 125.495 3.208 RESID 34 (I): HA 4.028 4.028 4.030 -0.002 RESID 34 (I): CA 60.851 60.851 61.938 -1.087 RESID 34 (I): CB 39.937 39.937 38.985 0.952 RESID 34 (I): H 8.797 8.797 8.480 0.317 RESID 35 (V): N 122.207 122.207 123.131 -0.924 RESID 35 (V): HA 4.277 4.277 4.325 -0.048 RESID 35 (V): CA 62.388 62.388 62.700 -0.312 RESID 35 (V): CB 33.054 33.054 33.201 -0.147 RESID 35 (V): H 8.859 8.859 8.798 0.061 RESID 36 (E): N 118.922 118.922 118.743 0.179 RESID 36 (E): HA 4.535 4.535 4.528 0.007 RESID 36 (E): CA 56.844 56.844 55.900 0.944 RESID 36 (E): CB 34.132 34.132 33.484 0.648 RESID 36 (E): H 7.228 7.228 7.670 -0.442 RESID 37 (V): N 126.068 126.068 123.709 2.359 RESID 37 (V): HA 4.420 4.420 4.456 -0.036 RESID 37 (V): CA 62.410 62.410 61.277 1.133 RESID 37 (V): CB 33.908 33.908 34.847 -0.939 RESID 37 (V): H 8.607 8.607 8.583 0.024 RESID 38 (L): N 129.638 129.638 126.554 3.084 RESID 38 (L): HA 4.792 4.792 4.867 -0.075 RESID 38 (L): CA 53.395 53.395 53.665 -0.270 RESID 38 (L): CB 44.538 44.538 45.160 -0.622 RESID 38 (L): H 9.052 9.052 8.982 0.070 RESID 39 (L): N 128.599 128.599 123.179 5.420 RESID 39 (L): HA 4.400 4.400 4.480 -0.080 RESID 39 (L): CA 53.997 53.997 54.392 -0.395 RESID 39 (L): CB 44.232 44.232 44.645 -0.413 RESID 39 (L): H 9.030 9.030 8.374 0.656 RESID 40 (M): N 125.937 125.937 124.835 1.102 RESID 40 (M): HA 4.595 4.595 4.745 -0.150 RESID 40 (M): CA 54.617 54.617 53.212 1.405 RESID 40 (M): CB 29.778 29.778 32.647 -2.869 RESID 40 (M): H 7.848 7.848 8.367 -0.519 RESID 41 (K): N 122.049 122.049 121.033 1.016 RESID 41 (K): HA 4.911 4.911 4.519 0.392 RESID 41 (K): CA 54.708 54.708 54.583 0.125 RESID 41 (K): CB 36.342 36.342 35.211 1.131 RESID 41 (K): H 8.444 8.444 8.233 0.211 RESID 42 (D): N 123.896 123.896 120.795 3.101 RESID 42 (D): HA 4.685 4.685 4.577 0.108 RESID 42 (D): CB 43.050 43.050 42.693 0.357 RESID 42 (D): H 8.864 8.864 8.703 0.161 RESID 43 (R): N 126.892 126.892 124.844 2.048 RESID 43 (R): HA 4.155 4.155 4.304 -0.149 RESID 43 (R): CA 58.790 58.790 57.263 1.527 RESID 43 (R): CB 30.330 30.330 29.726 0.604 RESID 43 (R): H 8.983 8.983 8.669 0.314 RESID 44 (E): N 117.468 117.468 118.676 -1.208 RESID 44 (E): HA 4.371 4.371 4.494 -0.123 RESID 44 (E): CA 58.683 58.683 56.976 1.707 RESID 44 (E): CB 30.160 30.160 31.076 -0.916 RESID 44 (E): H 8.687 8.687 8.996 -0.309 RESID 45 (T): N 107.088 107.088 109.604 -2.516 RESID 45 (T): HA 4.447 4.447 4.449 -0.002 RESID 45 (T): CA 61.838 61.838 61.238 0.600 RESID 45 (T): CB 71.163 71.163 70.445 0.717 RESID 45 (T): H 8.172 8.172 7.727 0.445 RESID 46 (N): N 117.525 117.525 119.273 -1.748 RESID 46 (N): HA 4.496 4.496 4.392 0.104 RESID 46 (N): CA 55.027 55.027 54.685 0.341 RESID 46 (N): CB 38.541 38.541 37.388 1.153 RESID 46 (N): H 8.389 8.389 8.103 0.286 RESID 47 (K): N 117.695 117.695 118.152 -0.457 RESID 47 (K): HA 4.457 4.457 4.182 0.275 RESID 47 (K): CA 55.547 55.547 57.686 -2.139 RESID 47 (K): CB 34.068 34.068 33.120 0.948 RESID 47 (K): H 7.649 7.649 7.583 0.066 RESID 48 (S): N 116.260 116.260 109.611 6.649 RESID 48 (S): HA 4.384 4.384 4.720 -0.336 RESID 48 (S): CA 58.462 58.462 56.871 1.591 RESID 48 (S): CB 64.621 64.621 65.203 -0.582 RESID 48 (S): H 8.787 8.787 8.104 0.683 RESID 49 (R): N 124.026 124.026 125.786 -1.760 RESID 49 (R): HA 4.459 4.459 4.364 0.095 RESID 49 (R): CA 56.741 56.741 56.124 0.617 RESID 49 (R): CB 31.900 31.900 30.260 1.640 RESID 49 (R): H 9.079 9.079 8.595 0.484 RESID 50 (G): N 106.539 106.539 106.851 -0.312 RESID 50 (G): CA 45.848 45.848 45.751 0.097 RESID 50 (G): H 9.178 9.178 8.125 1.053 RESID 51 (F): N 112.056 112.056 115.016 -2.960 RESID 51 (F): HA 5.296 5.296 5.610 -0.314 RESID 51 (F): CA 55.113 55.113 54.007 1.107 RESID 51 (F): CB 41.402 41.402 41.692 -0.290 RESID 51 (F): H 7.004 7.004 7.176 -0.172 RESID 52 (A): N 120.974 120.974 120.109 0.865 RESID 52 (A): HA 4.839 4.839 4.883 -0.044 RESID 52 (A): CA 49.666 49.666 51.045 -1.379 RESID 52 (A): CB 25.592 25.592 22.040 3.552 RESID 52 (A): H 8.832 8.832 7.636 1.196 RESID 53 (F): N 113.680 113.680 115.480 -1.800 RESID 53 (F): HA 5.673 5.673 5.655 0.018 RESID 53 (F): CA 56.140 56.140 56.717 -0.577 RESID 53 (F): CB 42.661 42.661 44.336 -1.675 RESID 53 (F): H 8.710 8.710 7.949 0.761 RESID 54 (V): N 124.889 124.889 119.051 5.838 RESID 54 (V): HA 4.680 4.680 4.696 -0.016 RESID 54 (V): CB 35.343 35.343 35.268 0.075 RESID 54 (V): H 8.800 8.800 8.599 0.201 RESID 55 (T): N 123.052 123.052 124.172 -1.120 RESID 55 (T): HA 5.159 5.159 5.411 -0.252 RESID 55 (T): CA 61.912 61.912 61.566 0.346 RESID 55 (T): CB 69.698 69.698 69.870 -0.172 RESID 55 (T): H 8.943 8.943 8.927 0.016 RESID 56 (F): N 128.514 128.514 125.963 2.551 RESID 56 (F): HA 4.815 4.815 4.703 0.112 RESID 56 (F): CA 58.294 58.294 57.418 0.876 RESID 56 (F): CB 40.666 40.666 40.461 0.206 RESID 56 (F): H 8.917 8.917 9.535 -0.618 RESID 57 (E): N 121.809 121.809 121.485 0.324 RESID 57 (E): HA 3.952 3.952 4.253 -0.301 RESID 57 (E): CA 59.502 59.502 58.115 1.387 RESID 57 (E): CB 30.551 30.551 30.628 -0.077 RESID 57 (E): H 8.240 8.240 8.545 -0.305 RESID 58 (S): N 112.478 112.478 113.393 -0.915 RESID 58 (S): HA 5.333 5.333 4.999 0.334 RESID 58 (S): CA 53.261 53.261 54.212 -0.951 RESID 58 (S): CB 64.505 64.505 64.640 -0.135 RESID 58 (S): H 9.461 9.461 7.698 1.763 RESID 59 (P): HA 4.148 4.148 4.510 -0.362 RESID 59 (P): CA 65.069 65.069 64.009 1.060 RESID 59 (P): CB 32.402 32.402 31.946 0.456 RESID 60 (A): N 120.882 120.882 120.455 0.427 RESID 60 (A): HA 4.098 4.098 4.444 -0.346 RESID 60 (A): CA 55.355 55.355 52.901 2.454 RESID 60 (A): CB 18.413 18.413 19.761 -1.347 RESID 60 (A): H 7.957 7.957 7.598 0.359 RESID 61 (D): N 120.196 120.196 120.605 -0.409 RESID 61 (D): HA 4.304 4.304 4.498 -0.194 RESID 61 (D): CA 56.972 56.972 57.085 -0.113 RESID 61 (D): CB 40.288 40.288 40.560 -0.272 RESID 61 (D): H 7.157 7.157 7.727 -0.570 RESID 62 (A): N 119.636 119.636 121.240 -1.604 RESID 62 (A): HA 3.267 3.267 2.692 0.575 RESID 62 (A): CA 54.367 54.367 54.384 -0.017 RESID 62 (A): CB 19.004 19.004 18.150 0.854 RESID 62 (A): H 6.901 6.901 7.376 -0.475 RESID 63 (K): N 117.322 117.322 118.668 -1.346 RESID 63 (K): HA 3.975 3.975 3.877 0.098 RESID 63 (K): CA 59.638 59.638 59.474 0.164 RESID 63 (K): CB 32.046 32.046 32.170 -0.124 RESID 63 (K): H 7.605 7.605 7.712 -0.107 RESID 64 (D): N 120.944 120.944 118.122 2.822 RESID 64 (D): HA 4.364 4.364 4.379 -0.015 RESID 64 (D): CA 57.495 57.495 56.538 0.956 RESID 64 (D): CB 40.504 40.504 40.936 -0.432 RESID 64 (D): H 7.488 7.488 7.756 -0.268 RESID 65 (A): N 122.197 122.197 120.553 1.644 RESID 65 (A): HA 2.353 2.353 2.794 -0.441 RESID 65 (A): CA 54.483 54.483 54.217 0.266 RESID 65 (A): CB 19.852 19.852 19.005 0.847 RESID 65 (A): H 7.806 7.806 7.146 0.660 RESID 66 (A): N 118.722 118.722 118.829 -0.107 RESID 66 (A): HA 3.859 3.859 4.087 -0.228 RESID 66 (A): CA 55.381 55.381 53.693 1.688 RESID 66 (A): CB 17.814 17.814 18.488 -0.674 RESID 66 (A): H 8.247 8.247 7.778 0.469 RESID 67 (R): N 116.529 116.529 115.279 1.250 RESID 67 (R): HA 4.106 4.106 4.326 -0.220 RESID 67 (R): CA 58.934 58.934 56.853 2.081 RESID 67 (R): CB 30.152 30.152 30.645 -0.493 RESID 67 (R): H 7.803 7.803 7.412 0.391 RESID 68 (D): N 116.394 116.394 118.142 -1.748 RESID 68 (D): HA 4.732 4.732 4.707 0.025 RESID 68 (D): CB 42.683 42.683 42.888 -0.205 RESID 68 (D): H 7.800 7.800 7.889 -0.089 RESID 69 (M): N 111.832 111.832 117.533 -5.701 RESID 69 (M): HA 4.902 4.902 4.415 0.487 RESID 69 (M): CA 53.703 53.703 54.701 -0.998 RESID 69 (M): CB 32.130 32.130 32.434 -0.304 RESID 69 (M): H 8.203 8.203 8.043 0.160 RESID 70 (N): N 116.507 116.507 117.903 -1.396 RESID 70 (N): HA 4.459 4.459 4.570 -0.111 RESID 70 (N): CA 56.973 56.973 54.711 2.262 RESID 70 (N): CB 38.772 38.772 38.492 0.280 RESID 70 (N): H 7.724 7.724 7.646 0.078 RESID 71 (G): N 117.038 117.038 113.626 3.412 RESID 71 (G): CA 45.945 45.945 45.541 0.404 RESID 71 (G): H 9.065 9.065 8.155 0.910 RESID 72 (K): N 120.950 120.950 120.603 0.347 RESID 72 (K): HA 4.435 4.435 4.550 -0.115 RESID 72 (K): CA 55.424 55.424 54.924 0.500 RESID 72 (K): CB 33.056 33.056 33.567 -0.511 RESID 72 (K): H 7.949 7.949 7.588 0.361 RESID 73 (S): N 112.847 112.847 113.324 -0.477 RESID 73 (S): HA 5.076 5.076 5.135 -0.059 RESID 73 (S): CA 57.821 57.821 56.647 1.175 RESID 73 (S): CB 64.481 64.481 64.927 -0.446 RESID 73 (S): H 8.078 8.078 8.381 -0.303 RESID 74 (L): N 127.515 127.515 124.270 3.245 RESID 74 (L): HA 4.591 4.591 4.723 -0.132 RESID 74 (L): CA 54.810 54.810 53.655 1.155 RESID 74 (L): CB 44.722 44.722 45.127 -0.405 RESID 74 (L): H 9.069 9.069 8.775 0.294 RESID 75 (D): N 128.803 128.803 124.459 4.344 RESID 75 (D): HA 4.341 4.341 4.244 0.097 RESID 75 (D): CA 55.686 55.686 56.180 -0.494 RESID 75 (D): CB 39.429 39.429 40.891 -1.462 RESID 75 (D): H 9.565 9.565 9.192 0.373 RESID 76 (G): N 101.959 101.959 104.574 -2.615 RESID 76 (G): CA 45.659 45.659 44.939 0.720 RESID 76 (G): H 8.447 8.447 8.137 0.310 RESID 77 (K): N 120.026 120.026 121.768 -1.742 RESID 77 (K): HA 4.712 4.712 4.756 -0.044 RESID 77 (K): CB 34.902 34.902 34.312 0.590 RESID 77 (K): H 7.417 7.417 8.052 -0.635 RESID 78 (A): N 125.190 125.190 127.550 -2.360 RESID 78 (A): HA 4.537 4.537 4.814 -0.277 RESID 78 (A): CA 51.602 51.602 52.089 -0.487 RESID 78 (A): CB 18.228 18.228 19.434 -1.206 RESID 78 (A): H 8.304 8.304 8.710 -0.406 RESID 79 (I): N 119.566 119.566 115.986 3.580 RESID 79 (I): HA 4.843 4.843 5.250 -0.407 RESID 79 (I): CA 60.777 60.777 58.763 2.014 RESID 79 (I): CB 40.554 40.554 42.124 -1.570 RESID 79 (I): H 8.293 8.293 8.762 -0.469 RESID 80 (K): N 123.948 123.948 120.520 3.428 RESID 80 (K): HA 5.003 5.003 5.029 -0.026 RESID 80 (K): CA 54.328 54.328 54.267 0.061 RESID 80 (K): CB 34.970 34.970 36.442 -1.472 RESID 80 (K): H 8.552 8.552 8.687 -0.135 RESID 81 (V): N 123.950 123.950 125.058 -1.108 RESID 81 (V): HA 5.300 5.300 5.222 0.078 RESID 81 (V): CA 61.023 61.023 60.808 0.215 RESID 81 (V): CB 34.701 34.701 34.676 0.025 RESID 81 (V): H 8.753 8.753 8.776 -0.023 RESID 82 (E): N 123.264 123.264 124.139 -0.875 RESID 82 (E): HA 4.753 4.753 4.656 0.097 RESID 82 (E): CB 34.973 34.973 33.617 1.356 RESID 82 (E): H 9.060 9.060 8.402 0.658 RESID 83 (Q): N 121.972 121.972 122.072 -0.100 RESID 83 (Q): HA 4.338 4.338 4.548 -0.210 RESID 83 (Q): CA 57.364 57.364 56.620 0.744 RESID 83 (Q): CB 28.986 28.986 28.887 0.099 RESID 83 (Q): H 8.790 8.790 8.540 0.250 RESID 84 (A): N 129.351 129.351 129.269 0.082 RESID 84 (A): HA 5.276 5.276 4.511 0.765 RESID 84 (A): CA 52.862 52.862 52.108 0.754 RESID 84 (A): CB 19.761 19.761 20.380 -0.619 RESID 84 (A): H 9.051 9.051 8.643 0.408 RESID 85 (T): HA 4.767 4.767 4.868 -0.101 RESID 85 (T): CB 70.557 70.557 71.460 -0.903 RESID 86 (K): N 120.733 120.733 122.282 -1.549 RESID 86 (K): HA 4.460 4.460 4.335 0.125 RESID 86 (K): CB 32.313 32.313 31.549 0.764 RESID 86 (K): H 8.517 8.517 8.469 0.048 RESID 87 (P): HA 4.433 4.433 4.188 0.245 RESID 87 (P): CA 63.096 63.096 62.625 0.471 RESID 87 (P): CB 32.118 32.118 31.411 0.707 RESID 88 (S): N 117.293 117.293 116.049 1.244 RESID 88 (S): HA 4.262 4.262 4.513 -0.251 RESID 88 (S): CA 59.204 59.204 58.531 0.673 RESID 88 (S): CB 63.891 63.891 63.420 0.471 RESID 88 (S): H 8.508 8.508 8.299 0.209 RESID 89 (F): N 120.710 120.710 118.153 2.557 RESID 89 (F): HA 4.643 4.643 4.665 -0.022 RESID 89 (F): CA 57.469 57.469 55.913 1.556 RESID 89 (F): CB 39.240 39.240 37.925 1.315 RESID 89 (F): H 7.930 7.930 7.570 0.360 RESID 90 (E): N 121.794 121.794 120.898 0.896 RESID 90 (E): HA 4.287 4.287 4.484 -0.197 RESID 90 (E): CA 56.701 56.701 55.881 0.820 RESID 90 (E): CB 30.383 30.383 30.395 -0.012 RESID 90 (E): H 8.099 8.099 7.813 0.286 RESID 91 (S): N 116.607 116.607 116.255 0.352 RESID 91 (S): HA 4.419 4.419 4.543 -0.124 RESID 91 (S): CA 59.090 59.090 58.481 0.609 RESID 91 (S): CB 64.011 64.011 62.998 1.013 RESID 91 (S): H 8.194 8.194 8.489 -0.295 RESID 92 (G): N 110.531 110.531 108.660 1.871 RESID 92 (G): CA 45.493 45.493 45.405 0.088 RESID 92 (G): H 8.395 8.395 8.291 0.104 RESID 93 (R): N 120.515 120.515 116.996 3.519 RESID 93 (R): HA 4.398 4.398 4.048 0.350 RESID 93 (R): CA 56.203 56.203 57.504 -1.301 RESID 93 (R): CB 31.056 31.056 29.845 1.211 RESID 93 (R): H 8.046 8.046 8.573 -0.527 RESID 94 (R): N 123.050 123.050 117.772 5.278 RESID 94 (R): HA 4.408 4.408 4.585 -0.177 RESID 94 (R): CB 31.051 31.051 32.710 -1.659 RESID 94 (R): H 8.403 8.403 7.405 0.998 N HA C CA CB H RESID 3 (E): 3.407 -0.037 ----- 0.070 0.759 0.542 RESID 4 (A): -4.006 -0.282 ----- 2.898 -0.011 -0.038 RESID 5 (D): -4.568 0.148 ----- ----- -0.087 -0.002 RESID 7 (P): ----- 0.457 ----- 0.472 0.239 ----- RESID 8 (G): 0.571 ----- ----- 0.382 ----- 0.512 RESID 9 (K): -1.593 -0.317 ----- 0.782 0.835 0.412 RESID 10 (L): 0.913 -0.350 ----- 0.368 -1.169 0.447 RESID 11 (F): 0.113 -0.345 ----- 1.442 -1.129 0.087 RESID 12 (I): 0.661 0.111 ----- ----- 2.017 -0.104 RESID 13 (G): 0.304 ----- ----- 0.288 ----- 1.394 RESID 14 (G): -4.433 ----- ----- 0.992 ----- -0.492 RESID 15 (L): -4.207 -0.081 ----- -0.321 1.027 -0.295 RESID 16 (N): 2.495 -0.139 ----- ----- -1.504 1.353 RESID 17 (T): 9.763 -0.236 ----- 1.266 -0.162 0.191 RESID 18 (E): -0.077 -0.050 ----- 0.091 0.757 0.170 RESID 19 (T): 1.620 -0.104 ----- 1.068 -1.162 0.110 RESID 20 (N): 4.071 0.060 ----- -0.945 -0.989 -0.343 RESID 21 (E): -2.989 -0.329 ----- 1.388 -0.473 1.531 RESID 22 (K): -0.251 0.033 ----- 0.403 -0.217 -0.503 RESID 23 (A): 2.786 0.026 ----- 0.643 0.607 0.513 RESID 24 (L): -2.372 -0.159 ----- 0.991 0.103 0.467 RESID 25 (E): 0.794 -0.288 ----- 1.153 0.272 0.031 RESID 26 (A): 0.030 -0.076 ----- 0.584 -0.452 0.485 RESID 27 (V): -0.562 -0.046 ----- 1.160 0.234 0.374 RESID 28 (F): -3.027 -0.313 ----- 2.832 -0.906 0.623 RESID 29 (G): 1.270 ----- ----- 0.733 ----- 0.617 RESID 30 (K): -1.596 0.024 ----- 0.395 0.180 -0.625 RESID 31 (Y): -1.367 -0.487 ----- 1.191 -2.086 0.152 RESID 32 (G): 0.139 ----- ----- -0.913 ----- -0.154 RESID 33 (R): -3.582 -0.126 ----- 1.893 0.043 -0.238 RESID 34 (I): 3.208 -0.002 ----- -1.087 0.952 0.317 RESID 35 (V): -0.924 -0.048 ----- -0.312 -0.147 0.061 RESID 36 (E): 0.179 0.007 ----- 0.944 0.648 -0.442 RESID 37 (V): 2.359 -0.036 ----- 1.133 -0.939 0.024 RESID 38 (L): 3.084 -0.075 ----- -0.270 -0.622 0.070 RESID 39 (L): 5.420 -0.080 ----- -0.395 -0.413 0.656 RESID 40 (M): 1.102 -0.150 ----- 1.405 -2.869 -0.519 RESID 41 (K): 1.016 0.392 ----- 0.125 1.131 0.211 RESID 42 (D): 3.101 0.108 ----- ----- 0.357 0.161 RESID 43 (R): 2.048 -0.149 ----- 1.527 0.604 0.314 RESID 44 (E): -1.208 -0.123 ----- 1.707 -0.916 -0.309 RESID 45 (T): -2.516 -0.002 ----- 0.600 0.717 0.445 RESID 46 (N): -1.748 0.104 ----- 0.341 1.153 0.286 RESID 47 (K): -0.457 0.275 ----- -2.139 0.948 0.066 RESID 48 (S): 6.649 -0.336 ----- 1.591 -0.582 0.683 RESID 49 (R): -1.760 0.095 ----- 0.617 1.640 0.484 RESID 50 (G): -0.312 ----- ----- 0.097 ----- 1.053 RESID 51 (F): -2.960 -0.314 ----- 1.107 -0.290 -0.172 RESID 52 (A): 0.865 -0.044 ----- -1.379 3.552 1.196 RESID 53 (F): -1.800 0.018 ----- -0.577 -1.675 0.761 RESID 54 (V): 5.838 -0.016 ----- ----- 0.075 0.201 RESID 55 (T): -1.120 -0.252 ----- 0.346 -0.172 0.016 RESID 56 (F): 2.551 0.112 ----- 0.876 0.206 -0.618 RESID 57 (E): 0.324 -0.301 ----- 1.387 -0.077 -0.305 RESID 58 (S): -0.915 0.334 ----- -0.951 -0.135 1.763 RESID 59 (P): ----- -0.362 ----- 1.060 0.456 ----- RESID 60 (A): 0.427 -0.346 ----- 2.454 -1.347 0.359 RESID 61 (D): -0.409 -0.194 ----- -0.113 -0.272 -0.570 RESID 62 (A): -1.604 0.575 ----- -0.017 0.854 -0.475 RESID 63 (K): -1.346 0.098 ----- 0.164 -0.124 -0.107 RESID 64 (D): 2.822 -0.015 ----- 0.956 -0.432 -0.268 RESID 65 (A): 1.644 -0.441 ----- 0.266 0.847 0.660 RESID 66 (A): -0.107 -0.228 ----- 1.688 -0.674 0.469 RESID 67 (R): 1.250 -0.220 ----- 2.081 -0.493 0.391 RESID 68 (D): -1.748 0.025 ----- ----- -0.205 -0.089 RESID 69 (M): -5.701 0.487 ----- -0.998 -0.304 0.160 RESID 70 (N): -1.396 -0.111 ----- 2.262 0.280 0.078 RESID 71 (G): 3.412 ----- ----- 0.404 ----- 0.910 RESID 72 (K): 0.347 -0.115 ----- 0.500 -0.511 0.361 RESID 73 (S): -0.477 -0.059 ----- 1.175 -0.446 -0.303 RESID 74 (L): 3.245 -0.132 ----- 1.155 -0.405 0.294 RESID 75 (D): 4.344 0.097 ----- -0.494 -1.462 0.373 RESID 76 (G): -2.615 ----- ----- 0.720 ----- 0.310 RESID 77 (K): -1.742 -0.044 ----- ----- 0.590 -0.635 RESID 78 (A): -2.360 -0.277 ----- -0.487 -1.206 -0.406 RESID 79 (I): 3.580 -0.407 ----- 2.014 -1.570 -0.469 RESID 80 (K): 3.428 -0.026 ----- 0.061 -1.472 -0.135 RESID 81 (V): -1.108 0.078 ----- 0.215 0.025 -0.023 RESID 82 (E): -0.875 0.097 ----- ----- 1.356 0.658 RESID 83 (Q): -0.100 -0.210 ----- 0.744 0.099 0.250 RESID 84 (A): 0.082 0.765 ----- 0.754 -0.619 0.408 RESID 85 (T): ----- -0.101 ----- ----- -0.903 ----- RESID 86 (K): -1.549 0.125 ----- ----- 0.764 0.048 RESID 87 (P): ----- 0.245 ----- 0.471 0.707 ----- RESID 88 (S): 1.244 -0.251 ----- 0.673 0.471 0.209 RESID 89 (F): 2.557 -0.022 ----- 1.556 1.315 0.360 RESID 90 (E): 0.896 -0.197 ----- 0.820 -0.012 0.286 RESID 91 (S): 0.352 -0.124 ----- 0.609 1.013 -0.295 RESID 92 (G): 1.871 ----- ----- 0.088 ----- 0.104 RESID 93 (R): 3.519 0.350 ----- -1.301 1.211 -0.527 RESID 94 (R): 5.278 -0.177 ----- ----- -1.659 0.998 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 88 Average Difference: -0.385 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 100 Average Difference: 0.004 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 81 Average Difference: -0.566 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 83 Average Difference: 0.027 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 88 Average Difference: -0.185 +/- 0.510 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 124.893 -4.182 RESID 2 (V): HA 4.240 4.240 4.418 -0.178 RESID 2 (V): CA 61.832 61.832 62.039 -0.207 RESID 2 (V): CB 33.321 33.321 32.988 0.333 RESID 2 (V): H 8.063 8.063 8.295 -0.232 RESID 3 (E): N 124.381 124.381 127.734 -3.353 RESID 3 (E): HA 4.432 4.432 4.485 -0.053 RESID 3 (E): CA 55.660 55.660 55.364 0.296 RESID 3 (E): CB 31.558 31.558 31.833 -0.275 RESID 3 (E): H 8.589 8.589 8.137 0.452 RESID 4 (A): N 124.910 124.910 127.838 -2.928 RESID 4 (A): HA 4.284 4.284 4.932 -0.648 RESID 4 (A): CA 53.537 53.537 50.869 2.668 RESID 4 (A): CB 19.535 19.535 20.490 -0.955 RESID 4 (A): H 8.442 8.442 8.491 -0.049 RESID 5 (D): N 119.622 119.622 125.561 -5.939 RESID 5 (D): HA 4.643 4.643 4.353 0.290 RESID 5 (D): CB 42.674 42.674 41.387 1.287 RESID 5 (D): H 8.363 8.363 8.832 -0.469 RESID 7 (P): HA 4.651 4.651 4.264 0.387 RESID 7 (P): CA 64.065 64.065 63.845 0.220 RESID 7 (P): CB 31.924 31.924 31.472 0.452 RESID 8 (G): N 110.020 110.020 110.990 -0.970 RESID 8 (G): CA 45.373 45.373 44.993 0.380 RESID 8 (G): H 8.879 8.879 8.520 0.359 RESID 9 (K): N 121.894 121.894 123.637 -1.743 RESID 9 (K): HA 5.137 5.137 5.324 -0.187 RESID 9 (K): CA 56.028 56.028 55.530 0.498 RESID 9 (K): CB 35.188 35.188 34.212 0.975 RESID 9 (K): H 8.011 8.011 7.631 0.380 RESID 10 (L): N 127.289 127.289 126.841 0.448 RESID 10 (L): HA 4.980 4.980 5.333 -0.353 RESID 10 (L): CA 53.494 53.494 53.197 0.297 RESID 10 (L): CB 44.494 44.494 45.435 -0.941 RESID 10 (L): H 9.536 9.536 9.149 0.387 RESID 11 (F): N 123.068 123.068 123.302 -0.234 RESID 11 (F): HA 4.418 4.418 4.815 -0.397 RESID 11 (F): CA 57.168 57.168 55.797 1.371 RESID 11 (F): CB 41.206 41.206 42.266 -1.060 RESID 11 (F): H 9.386 9.386 9.344 0.042 RESID 12 (I): N 127.476 127.476 126.984 0.492 RESID 12 (I): HA 4.813 4.813 4.659 0.154 RESID 12 (I): CB 38.791 38.791 36.634 2.157 RESID 12 (I): H 7.949 7.949 8.050 -0.101 RESID 13 (G): N 110.661 110.661 110.107 0.554 RESID 13 (G): CA 43.750 43.750 43.463 0.287 RESID 13 (G): H 8.939 8.939 7.573 1.366 RESID 14 (G): N 107.213 107.213 111.739 -4.526 RESID 14 (G): CA 45.776 45.776 44.775 1.002 RESID 14 (G): H 8.126 8.126 8.705 -0.579 RESID 15 (L): N 115.288 115.288 120.016 -4.728 RESID 15 (L): HA 4.057 4.057 4.060 -0.003 RESID 15 (L): CA 54.639 54.639 55.317 -0.678 RESID 15 (L): CB 43.295 43.295 42.159 1.136 RESID 15 (L): H 7.621 7.621 7.652 -0.031 RESID 16 (N): N 120.674 120.674 118.472 2.202 RESID 16 (N): HA 4.573 4.573 4.640 -0.067 RESID 16 (N): CB 38.631 38.631 40.097 -1.466 RESID 16 (N): H 9.597 9.597 8.392 1.205 RESID 17 (T): N 122.538 122.538 112.769 9.769 RESID 17 (T): HA 3.900 3.900 4.253 -0.353 RESID 17 (T): CA 65.542 65.542 64.024 1.518 RESID 17 (T): CB 68.594 68.594 68.815 -0.221 RESID 17 (T): H 8.807 8.807 8.677 0.130 RESID 18 (E): N 118.149 118.149 118.350 -0.201 RESID 18 (E): HA 4.361 4.361 4.523 -0.162 RESID 18 (E): CA 56.413 56.413 56.007 0.406 RESID 18 (E): CB 29.914 29.914 29.510 0.404 RESID 18 (E): H 8.757 8.757 8.493 0.264 RESID 19 (T): N 119.146 119.146 117.735 1.411 RESID 19 (T): HA 4.088 4.088 4.315 -0.227 RESID 19 (T): CA 64.959 64.959 63.518 1.441 RESID 19 (T): CB 68.536 68.536 69.875 -1.339 RESID 19 (T): H 7.627 7.627 7.487 0.140 RESID 20 (N): N 126.361 126.361 122.389 3.972 RESID 20 (N): HA 4.916 4.916 4.951 -0.035 RESID 20 (N): CA 50.998 50.998 51.899 -0.901 RESID 20 (N): CB 40.354 40.354 41.046 -0.692 RESID 20 (N): H 8.076 8.076 8.393 -0.317 RESID 21 (E): N 118.317 118.317 121.306 -2.989 RESID 21 (E): HA 3.721 3.721 4.011 -0.290 RESID 21 (E): CA 61.820 61.820 60.159 1.661 RESID 21 (E): CB 28.871 28.871 29.552 -0.681 RESID 21 (E): H 10.233 10.233 8.740 1.493 RESID 22 (K): N 118.930 118.930 119.151 -0.221 RESID 22 (K): HA 4.164 4.164 4.136 0.028 RESID 22 (K): CA 58.795 58.795 58.537 0.258 RESID 22 (K): CB 31.727 31.727 31.957 -0.230 RESID 22 (K): H 7.920 7.920 8.361 -0.441 RESID 23 (A): N 123.201 123.201 121.165 2.036 RESID 23 (A): HA 4.323 4.323 4.274 0.049 RESID 23 (A): CA 55.021 55.021 54.521 0.500 RESID 23 (A): CB 19.024 19.024 18.459 0.566 RESID 23 (A): H 7.915 7.915 7.459 0.456 RESID 24 (L): N 116.213 116.213 118.605 -2.392 RESID 24 (L): HA 4.167 4.167 4.333 -0.166 RESID 24 (L): CA 58.095 58.095 57.196 0.899 RESID 24 (L): CB 42.458 42.458 42.323 0.135 RESID 24 (L): H 7.760 7.760 7.280 0.480 RESID 25 (E): N 119.637 119.637 118.942 0.695 RESID 25 (E): HA 3.763 3.763 4.052 -0.289 RESID 25 (E): CA 60.215 60.215 59.111 1.104 RESID 25 (E): CB 29.849 29.849 29.686 0.163 RESID 25 (E): H 8.545 8.545 8.658 -0.113 RESID 26 (A): N 121.001 121.001 120.325 0.676 RESID 26 (A): HA 4.198 4.198 4.236 -0.038 RESID 26 (A): CA 55.081 55.081 54.359 0.722 RESID 26 (A): CB 18.419 18.419 18.925 -0.506 RESID 26 (A): H 7.975 7.975 7.485 0.490 RESID 27 (V): N 115.732 115.732 117.132 -1.400 RESID 27 (V): HA 3.943 3.943 3.877 0.066 RESID 27 (V): CA 65.247 65.247 63.889 1.358 RESID 27 (V): CB 32.754 32.754 33.000 -0.246 RESID 27 (V): H 7.817 7.817 7.483 0.334 RESID 28 (F): N 115.329 115.329 118.097 -2.768 RESID 28 (F): HA 4.642 4.642 4.967 -0.325 RESID 28 (F): CA 62.702 62.702 59.657 3.045 RESID 28 (F): CB 38.284 38.284 39.478 -1.194 RESID 28 (F): H 8.607 8.607 7.786 0.821 RESID 29 (G): N 108.306 108.306 107.270 1.036 RESID 29 (G): CA 46.405 46.405 45.658 0.747 RESID 29 (G): H 8.425 8.425 7.851 0.574 RESID 30 (K): N 117.374 117.374 118.849 -1.475 RESID 30 (K): HA 4.096 4.096 4.078 0.018 RESID 30 (K): CA 57.893 57.893 57.499 0.394 RESID 30 (K): CB 31.996 31.996 31.769 0.227 RESID 30 (K): H 6.970 6.970 7.682 -0.712 RESID 31 (Y): N 115.689 115.689 117.044 -1.355 RESID 31 (Y): HA 4.295 4.295 4.787 -0.492 RESID 31 (Y): CA 59.813 59.813 58.613 1.200 RESID 31 (Y): CB 38.793 38.793 40.794 -2.001 RESID 31 (Y): H 7.741 7.741 7.595 0.146 RESID 32 (G): N 104.475 104.475 104.502 -0.027 RESID 32 (G): CA 44.596 44.596 45.443 -0.847 RESID 32 (G): H 7.401 7.401 7.511 -0.110 RESID 33 (R): N 116.936 116.936 121.007 -4.071 RESID 33 (R): HA 4.282 4.282 4.406 -0.124 RESID 33 (R): CA 57.903 57.903 55.950 1.953 RESID 33 (R): CB 30.754 30.754 31.082 -0.328 RESID 33 (R): H 8.286 8.286 8.507 -0.221 RESID 34 (I): N 128.703 128.703 126.975 1.728 RESID 34 (I): HA 4.028 4.028 3.946 0.082 RESID 34 (I): CA 60.851 60.851 62.465 -1.614 RESID 34 (I): CB 39.937 39.937 38.513 1.424 RESID 34 (I): H 8.797 8.797 8.467 0.330 RESID 35 (V): N 122.207 122.207 121.995 0.212 RESID 35 (V): HA 4.277 4.277 4.366 -0.089 RESID 35 (V): CA 62.388 62.388 62.215 0.173 RESID 35 (V): CB 33.054 33.054 32.915 0.139 RESID 35 (V): H 8.859 8.859 8.940 -0.081 RESID 36 (E): N 118.922 118.922 119.910 -0.988 RESID 36 (E): HA 4.535 4.535 4.532 0.003 RESID 36 (E): CA 56.844 56.844 55.988 0.856 RESID 36 (E): CB 34.132 34.132 33.127 1.005 RESID 36 (E): H 7.228 7.228 7.701 -0.473 RESID 37 (V): N 126.068 126.068 123.677 2.391 RESID 37 (V): HA 4.420 4.420 4.517 -0.097 RESID 37 (V): CA 62.410 62.410 60.987 1.423 RESID 37 (V): CB 33.908 33.908 34.532 -0.624 RESID 37 (V): H 8.607 8.607 8.520 0.087 RESID 38 (L): N 129.638 129.638 125.993 3.645 RESID 38 (L): HA 4.792 4.792 4.790 0.002 RESID 38 (L): CA 53.395 53.395 53.947 -0.552 RESID 38 (L): CB 44.538 44.538 45.671 -1.133 RESID 38 (L): H 9.052 9.052 9.022 0.030 RESID 39 (L): N 128.599 128.599 123.208 5.391 RESID 39 (L): HA 4.400 4.400 4.547 -0.147 RESID 39 (L): CA 53.997 53.997 54.517 -0.520 RESID 39 (L): CB 44.232 44.232 45.126 -0.894 RESID 39 (L): H 9.030 9.030 8.392 0.638 RESID 40 (M): N 125.937 125.937 125.189 0.748 RESID 40 (M): HA 4.595 4.595 4.755 -0.160 RESID 40 (M): CA 54.617 54.617 53.157 1.460 RESID 40 (M): CB 29.778 29.778 32.401 -2.623 RESID 40 (M): H 7.848 7.848 8.127 -0.279 RESID 41 (K): N 122.049 122.049 120.115 1.934 RESID 41 (K): HA 4.911 4.911 4.892 0.019 RESID 41 (K): CA 54.708 54.708 54.624 0.084 RESID 41 (K): CB 36.342 36.342 35.581 0.761 RESID 41 (K): H 8.444 8.444 8.377 0.067 RESID 42 (D): N 123.896 123.896 121.701 2.195 RESID 42 (D): HA 4.685 4.685 4.541 0.144 RESID 42 (D): CB 43.050 43.050 43.273 -0.223 RESID 42 (D): H 8.864 8.864 8.905 -0.041 RESID 43 (R): N 126.892 126.892 123.285 3.607 RESID 43 (R): HA 4.155 4.155 4.373 -0.218 RESID 43 (R): CA 58.790 58.790 57.250 1.540 RESID 43 (R): CB 30.330 30.330 30.185 0.145 RESID 43 (R): H 8.983 8.983 8.587 0.396 RESID 44 (E): N 117.468 117.468 120.151 -2.683 RESID 44 (E): HA 4.371 4.371 4.468 -0.097 RESID 44 (E): CA 58.683 58.683 57.304 1.379 RESID 44 (E): CB 30.160 30.160 30.043 0.117 RESID 44 (E): H 8.687 8.687 8.932 -0.245 RESID 45 (T): N 107.088 107.088 108.662 -1.574 RESID 45 (T): HA 4.447 4.447 4.477 -0.030 RESID 45 (T): CA 61.838 61.838 60.947 0.891 RESID 45 (T): CB 71.163 71.163 70.346 0.817 RESID 45 (T): H 8.172 8.172 7.545 0.627 RESID 46 (N): N 117.525 117.525 118.120 -0.595 RESID 46 (N): HA 4.496 4.496 4.489 0.007 RESID 46 (N): CA 55.027 55.027 54.775 0.252 RESID 46 (N): CB 38.541 38.541 37.645 0.896 RESID 46 (N): H 8.389 8.389 8.092 0.297 RESID 47 (K): N 117.695 117.695 119.151 -1.456 RESID 47 (K): HA 4.457 4.457 4.470 -0.013 RESID 47 (K): CA 55.547 55.547 54.670 0.877 RESID 47 (K): CB 34.068 34.068 33.397 0.671 RESID 47 (K): H 7.649 7.649 7.467 0.182 RESID 48 (S): N 116.260 116.260 119.722 -3.462 RESID 48 (S): HA 4.384 4.384 4.453 -0.069 RESID 48 (S): CA 58.462 58.462 59.733 -1.271 RESID 48 (S): CB 64.621 64.621 63.415 1.206 RESID 48 (S): H 8.787 8.787 8.702 0.085 RESID 49 (R): N 124.026 124.026 124.727 -0.701 RESID 49 (R): HA 4.459 4.459 4.321 0.138 RESID 49 (R): CA 56.741 56.741 56.406 0.335 RESID 49 (R): CB 31.900 31.900 30.226 1.674 RESID 49 (R): H 9.079 9.079 8.834 0.245 RESID 50 (G): N 106.539 106.539 106.595 -0.056 RESID 50 (G): CA 45.848 45.848 45.258 0.590 RESID 50 (G): H 9.178 9.178 8.592 0.586 RESID 51 (F): N 112.056 112.056 115.908 -3.852 RESID 51 (F): HA 5.296 5.296 5.632 -0.336 RESID 51 (F): CA 55.113 55.113 53.980 1.133 RESID 51 (F): CB 41.402 41.402 41.718 -0.316 RESID 51 (F): H 7.004 7.004 7.326 -0.322 RESID 52 (A): N 120.974 120.974 120.548 0.426 RESID 52 (A): HA 4.839 4.839 4.807 0.032 RESID 52 (A): CA 49.666 49.666 51.036 -1.370 RESID 52 (A): CB 25.592 25.592 21.975 3.617 RESID 52 (A): H 8.832 8.832 7.461 1.371 RESID 53 (F): N 113.680 113.680 115.382 -1.702 RESID 53 (F): HA 5.673 5.673 5.716 -0.043 RESID 53 (F): CA 56.140 56.140 56.589 -0.449 RESID 53 (F): CB 42.661 42.661 44.302 -1.641 RESID 53 (F): H 8.710 8.710 7.914 0.796 RESID 54 (V): N 124.889 124.889 119.298 5.591 RESID 54 (V): HA 4.680 4.680 4.717 -0.037 RESID 54 (V): CB 35.343 35.343 35.337 0.006 RESID 54 (V): H 8.800 8.800 8.570 0.230 RESID 55 (T): N 123.052 123.052 124.518 -1.466 RESID 55 (T): HA 5.159 5.159 5.383 -0.224 RESID 55 (T): CA 61.912 61.912 61.571 0.341 RESID 55 (T): CB 69.698 69.698 69.839 -0.141 RESID 55 (T): H 8.943 8.943 8.941 0.002 RESID 56 (F): N 128.514 128.514 125.812 2.702 RESID 56 (F): HA 4.815 4.815 4.972 -0.157 RESID 56 (F): CA 58.294 58.294 56.920 1.374 RESID 56 (F): CB 40.666 40.666 40.596 0.070 RESID 56 (F): H 8.917 8.917 9.232 -0.315 RESID 57 (E): N 121.809 121.809 121.754 0.055 RESID 57 (E): HA 3.952 3.952 4.203 -0.251 RESID 57 (E): CA 59.502 59.502 58.794 0.708 RESID 57 (E): CB 30.551 30.551 30.399 0.152 RESID 57 (E): H 8.240 8.240 8.816 -0.576 RESID 58 (S): N 112.478 112.478 112.569 -0.091 RESID 58 (S): HA 5.333 5.333 4.991 0.342 RESID 58 (S): CA 53.261 53.261 54.125 -0.864 RESID 58 (S): CB 64.505 64.505 64.753 -0.248 RESID 58 (S): H 9.461 9.461 7.659 1.802 RESID 59 (P): HA 4.148 4.148 4.609 -0.461 RESID 59 (P): CA 65.069 65.069 63.959 1.110 RESID 59 (P): CB 32.402 32.402 31.911 0.491 RESID 60 (A): N 120.882 120.882 120.454 0.428 RESID 60 (A): HA 4.098 4.098 4.456 -0.358 RESID 60 (A): CA 55.355 55.355 52.875 2.480 RESID 60 (A): CB 18.413 18.413 19.897 -1.484 RESID 60 (A): H 7.957 7.957 7.666 0.291 RESID 61 (D): N 120.196 120.196 120.497 -0.301 RESID 61 (D): HA 4.304 4.304 4.482 -0.178 RESID 61 (D): CA 56.972 56.972 57.107 -0.135 RESID 61 (D): CB 40.288 40.288 40.518 -0.230 RESID 61 (D): H 7.157 7.157 7.721 -0.564 RESID 62 (A): N 119.636 119.636 121.113 -1.477 RESID 62 (A): HA 3.267 3.267 2.704 0.563 RESID 62 (A): CA 54.367 54.367 54.516 -0.149 RESID 62 (A): CB 19.004 19.004 18.217 0.787 RESID 62 (A): H 6.901 6.901 7.353 -0.452 RESID 63 (K): N 117.322 117.322 118.476 -1.154 RESID 63 (K): HA 3.975 3.975 3.889 0.086 RESID 63 (K): CA 59.638 59.638 59.455 0.183 RESID 63 (K): CB 32.046 32.046 32.142 -0.097 RESID 63 (K): H 7.605 7.605 7.740 -0.135 RESID 64 (D): N 120.944 120.944 118.218 2.726 RESID 64 (D): HA 4.364 4.364 4.381 -0.017 RESID 64 (D): CA 57.495 57.495 56.468 1.027 RESID 64 (D): CB 40.504 40.504 40.898 -0.394 RESID 64 (D): H 7.488 7.488 7.672 -0.184 RESID 65 (A): N 122.197 122.197 120.574 1.623 RESID 65 (A): HA 2.353 2.353 2.680 -0.327 RESID 65 (A): CA 54.483 54.483 54.172 0.311 RESID 65 (A): CB 19.852 19.852 19.010 0.842 RESID 65 (A): H 7.806 7.806 7.140 0.666 RESID 66 (A): N 118.722 118.722 118.900 -0.178 RESID 66 (A): HA 3.859 3.859 4.088 -0.229 RESID 66 (A): CA 55.381 55.381 53.704 1.677 RESID 66 (A): CB 17.814 17.814 18.496 -0.682 RESID 66 (A): H 8.247 8.247 7.790 0.457 RESID 67 (R): N 116.529 116.529 116.159 0.370 RESID 67 (R): HA 4.106 4.106 4.338 -0.232 RESID 67 (R): CA 58.934 58.934 56.798 2.136 RESID 67 (R): CB 30.152 30.152 30.545 -0.393 RESID 67 (R): H 7.803 7.803 7.522 0.281 RESID 68 (D): N 116.394 116.394 119.044 -2.650 RESID 68 (D): HA 4.732 4.732 4.699 0.033 RESID 68 (D): CB 42.683 42.683 43.138 -0.455 RESID 68 (D): H 7.800 7.800 8.115 -0.315 RESID 69 (M): N 111.832 111.832 116.090 -4.258 RESID 69 (M): HA 4.902 4.902 4.378 0.524 RESID 69 (M): CA 53.703 53.703 54.741 -1.038 RESID 69 (M): CB 32.130 32.130 32.507 -0.377 RESID 69 (M): H 8.203 8.203 7.956 0.247 RESID 70 (N): N 116.507 116.507 118.194 -1.687 RESID 70 (N): HA 4.459 4.459 4.627 -0.168 RESID 70 (N): CA 56.973 56.973 54.517 2.456 RESID 70 (N): CB 38.772 38.772 38.200 0.572 RESID 70 (N): H 7.724 7.724 7.671 0.053 RESID 71 (G): N 117.038 117.038 113.604 3.434 RESID 71 (G): CA 45.945 45.945 45.141 0.805 RESID 71 (G): H 9.065 9.065 8.658 0.407 RESID 72 (K): N 120.950 120.950 119.245 1.705 RESID 72 (K): HA 4.435 4.435 4.674 -0.239 RESID 72 (K): CA 55.424 55.424 54.401 1.023 RESID 72 (K): CB 33.056 33.056 34.889 -1.833 RESID 72 (K): H 7.949 7.949 7.562 0.387 RESID 73 (S): N 112.847 112.847 114.940 -2.093 RESID 73 (S): HA 5.076 5.076 5.009 0.067 RESID 73 (S): CA 57.821 57.821 56.829 0.992 RESID 73 (S): CB 64.481 64.481 64.523 -0.042 RESID 73 (S): H 8.078 8.078 8.396 -0.318 RESID 74 (L): N 127.515 127.515 125.485 2.030 RESID 74 (L): HA 4.591 4.591 4.695 -0.104 RESID 74 (L): CA 54.810 54.810 53.637 1.173 RESID 74 (L): CB 44.722 44.722 44.670 0.052 RESID 74 (L): H 9.069 9.069 8.844 0.225 RESID 75 (D): N 128.803 128.803 124.414 4.389 RESID 75 (D): HA 4.341 4.341 4.243 0.098 RESID 75 (D): CA 55.686 55.686 56.287 -0.601 RESID 75 (D): CB 39.429 39.429 40.888 -1.459 RESID 75 (D): H 9.565 9.565 9.183 0.382 RESID 76 (G): N 101.959 101.959 104.557 -2.598 RESID 76 (G): CA 45.659 45.659 45.016 0.643 RESID 76 (G): H 8.447 8.447 8.193 0.254 RESID 77 (K): N 120.026 120.026 121.769 -1.743 RESID 77 (K): HA 4.712 4.712 4.766 -0.054 RESID 77 (K): CB 34.902 34.902 34.340 0.562 RESID 77 (K): H 7.417 7.417 7.998 -0.581 RESID 78 (A): N 125.190 125.190 126.061 -0.871 RESID 78 (A): HA 4.537 4.537 4.294 0.243 RESID 78 (A): CA 51.602 51.602 52.305 -0.703 RESID 78 (A): CB 18.228 18.228 19.147 -0.919 RESID 78 (A): H 8.304 8.304 8.717 -0.413 RESID 79 (I): N 119.566 119.566 115.379 4.187 RESID 79 (I): HA 4.843 4.843 5.143 -0.300 RESID 79 (I): CA 60.777 60.777 58.853 1.924 RESID 79 (I): CB 40.554 40.554 42.342 -1.788 RESID 79 (I): H 8.293 8.293 8.876 -0.583 RESID 80 (K): N 123.948 123.948 121.123 2.825 RESID 80 (K): HA 5.003 5.003 5.006 -0.003 RESID 80 (K): CA 54.328 54.328 54.277 0.051 RESID 80 (K): CB 34.970 34.970 36.285 -1.315 RESID 80 (K): H 8.552 8.552 8.811 -0.259 RESID 81 (V): N 123.950 123.950 124.255 -0.305 RESID 81 (V): HA 5.300 5.300 5.233 0.067 RESID 81 (V): CA 61.023 61.023 60.750 0.273 RESID 81 (V): CB 34.701 34.701 34.887 -0.186 RESID 81 (V): H 8.753 8.753 8.011 0.742 RESID 82 (E): N 123.264 123.264 123.888 -0.624 RESID 82 (E): HA 4.753 4.753 4.665 0.088 RESID 82 (E): CB 34.973 34.973 33.602 1.371 RESID 82 (E): H 9.060 9.060 8.371 0.689 RESID 83 (Q): N 121.972 121.972 122.503 -0.531 RESID 83 (Q): HA 4.338 4.338 4.545 -0.207 RESID 83 (Q): CA 57.364 57.364 56.663 0.701 RESID 83 (Q): CB 28.986 28.986 28.911 0.075 RESID 83 (Q): H 8.790 8.790 8.456 0.334 RESID 84 (A): N 129.351 129.351 129.629 -0.278 RESID 84 (A): HA 5.276 5.276 4.608 0.668 RESID 84 (A): CA 52.862 52.862 52.186 0.676 RESID 84 (A): CB 19.761 19.761 20.361 -0.600 RESID 84 (A): H 9.051 9.051 8.732 0.319 RESID 85 (T): HA 4.767 4.767 4.935 -0.168 RESID 85 (T): CB 70.557 70.557 71.646 -1.089 RESID 86 (K): N 120.733 120.733 121.558 -0.825 RESID 86 (K): HA 4.460 4.460 4.275 0.185 RESID 86 (K): CB 32.313 32.313 31.597 0.716 RESID 86 (K): H 8.517 8.517 8.194 0.323 RESID 87 (P): HA 4.433 4.433 4.324 0.109 RESID 87 (P): CA 63.096 63.096 62.657 0.439 RESID 87 (P): CB 32.118 32.118 31.851 0.267 RESID 88 (S): N 117.293 117.293 115.522 1.771 RESID 88 (S): HA 4.262 4.262 4.315 -0.053 RESID 88 (S): CA 59.204 59.204 59.551 -0.347 RESID 88 (S): CB 63.891 63.891 63.251 0.640 RESID 88 (S): H 8.508 8.508 8.397 0.111 RESID 89 (F): N 120.710 120.710 118.109 2.601 RESID 89 (F): HA 4.643 4.643 4.884 -0.241 RESID 89 (F): CA 57.469 57.469 56.292 1.177 RESID 89 (F): CB 39.240 39.240 38.675 0.565 RESID 89 (F): H 7.930 7.930 7.319 0.611 RESID 90 (E): N 121.794 121.794 119.823 1.971 RESID 90 (E): HA 4.287 4.287 4.672 -0.385 RESID 90 (E): CA 56.701 56.701 55.466 1.235 RESID 90 (E): CB 30.383 30.383 32.726 -2.343 RESID 90 (E): H 8.099 8.099 7.429 0.670 RESID 91 (S): N 116.607 116.607 115.854 0.753 RESID 91 (S): HA 4.419 4.419 4.791 -0.372 RESID 91 (S): CA 59.090 59.090 56.509 2.581 RESID 91 (S): CB 64.011 64.011 64.990 -0.979 RESID 91 (S): H 8.194 8.194 8.310 -0.116 RESID 92 (G): N 110.531 110.531 108.502 2.029 RESID 92 (G): CA 45.493 45.493 45.361 0.132 RESID 92 (G): H 8.395 8.395 8.725 -0.330 RESID 93 (R): N 120.515 120.515 118.936 1.579 RESID 93 (R): HA 4.398 4.398 4.389 0.009 RESID 93 (R): CA 56.203 56.203 55.114 1.089 RESID 93 (R): CB 31.056 31.056 31.882 -0.826 RESID 93 (R): H 8.046 8.046 7.209 0.837 RESID 94 (R): N 123.050 123.050 120.600 2.450 RESID 94 (R): HA 4.408 4.408 4.131 0.277 RESID 94 (R): CB 31.051 31.051 28.558 2.493 RESID 94 (R): H 8.403 8.403 8.833 -0.430 N HA C CA CB H RESID 3 (E): -3.353 -0.053 ----- 0.296 -0.275 0.452 RESID 4 (A): -2.928 -0.648 ----- 2.668 -0.955 -0.049 RESID 5 (D): -5.939 0.290 ----- ----- 1.287 -0.469 RESID 7 (P): ----- 0.387 ----- 0.220 0.452 ----- RESID 8 (G): -0.970 ----- ----- 0.380 ----- 0.359 RESID 9 (K): -1.743 -0.187 ----- 0.498 0.975 0.380 RESID 10 (L): 0.448 -0.353 ----- 0.297 -0.941 0.387 RESID 11 (F): -0.234 -0.397 ----- 1.371 -1.060 0.042 RESID 12 (I): 0.492 0.154 ----- ----- 2.157 -0.101 RESID 13 (G): 0.554 ----- ----- 0.287 ----- 1.366 RESID 14 (G): -4.526 ----- ----- 1.002 ----- -0.579 RESID 15 (L): -4.728 -0.003 ----- -0.678 1.136 -0.031 RESID 16 (N): 2.202 -0.067 ----- ----- -1.466 1.205 RESID 17 (T): 9.769 -0.353 ----- 1.518 -0.221 0.130 RESID 18 (E): -0.201 -0.162 ----- 0.406 0.404 0.264 RESID 19 (T): 1.411 -0.227 ----- 1.441 -1.339 0.140 RESID 20 (N): 3.972 -0.035 ----- -0.901 -0.692 -0.317 RESID 21 (E): -2.989 -0.290 ----- 1.661 -0.681 1.493 RESID 22 (K): -0.221 0.028 ----- 0.258 -0.230 -0.441 RESID 23 (A): 2.036 0.049 ----- 0.500 0.566 0.456 RESID 24 (L): -2.392 -0.166 ----- 0.899 0.135 0.480 RESID 25 (E): 0.695 -0.289 ----- 1.104 0.163 -0.113 RESID 26 (A): 0.676 -0.038 ----- 0.722 -0.506 0.490 RESID 27 (V): -1.400 0.066 ----- 1.358 -0.246 0.334 RESID 28 (F): -2.768 -0.325 ----- 3.045 -1.194 0.821 RESID 29 (G): 1.036 ----- ----- 0.747 ----- 0.574 RESID 30 (K): -1.475 0.018 ----- 0.394 0.227 -0.712 RESID 31 (Y): -1.355 -0.492 ----- 1.200 -2.001 0.146 RESID 32 (G): -0.027 ----- ----- -0.847 ----- -0.110 RESID 33 (R): -4.071 -0.124 ----- 1.953 -0.328 -0.221 RESID 34 (I): 1.728 0.082 ----- -1.614 1.424 0.330 RESID 35 (V): 0.212 -0.089 ----- 0.173 0.139 -0.081 RESID 36 (E): -0.988 0.003 ----- 0.856 1.005 -0.473 RESID 37 (V): 2.391 -0.097 ----- 1.423 -0.624 0.087 RESID 38 (L): 3.645 0.002 ----- -0.552 -1.133 0.030 RESID 39 (L): 5.391 -0.147 ----- -0.520 -0.894 0.638 RESID 40 (M): 0.748 -0.160 ----- 1.460 -2.623 -0.279 RESID 41 (K): 1.934 0.019 ----- 0.084 0.761 0.067 RESID 42 (D): 2.195 0.144 ----- ----- -0.223 -0.041 RESID 43 (R): 3.607 -0.218 ----- 1.540 0.145 0.396 RESID 44 (E): -2.683 -0.097 ----- 1.379 0.117 -0.245 RESID 45 (T): -1.574 -0.030 ----- 0.891 0.817 0.627 RESID 46 (N): -0.595 0.007 ----- 0.252 0.896 0.297 RESID 47 (K): -1.456 -0.013 ----- 0.877 0.671 0.182 RESID 48 (S): -3.462 -0.069 ----- -1.271 1.206 0.085 RESID 49 (R): -0.701 0.138 ----- 0.335 1.674 0.245 RESID 50 (G): -0.056 ----- ----- 0.590 ----- 0.586 RESID 51 (F): -3.852 -0.336 ----- 1.133 -0.316 -0.322 RESID 52 (A): 0.426 0.032 ----- -1.370 3.617 1.371 RESID 53 (F): -1.702 -0.043 ----- -0.449 -1.641 0.796 RESID 54 (V): 5.591 -0.037 ----- ----- 0.006 0.230 RESID 55 (T): -1.466 -0.224 ----- 0.341 -0.141 0.002 RESID 56 (F): 2.702 -0.157 ----- 1.374 0.070 -0.315 RESID 57 (E): 0.055 -0.251 ----- 0.708 0.152 -0.576 RESID 58 (S): -0.091 0.342 ----- -0.864 -0.248 1.802 RESID 59 (P): ----- -0.461 ----- 1.110 0.491 ----- RESID 60 (A): 0.428 -0.358 ----- 2.480 -1.484 0.291 RESID 61 (D): -0.301 -0.178 ----- -0.135 -0.230 -0.564 RESID 62 (A): -1.477 0.563 ----- -0.149 0.787 -0.452 RESID 63 (K): -1.154 0.086 ----- 0.183 -0.097 -0.135 RESID 64 (D): 2.726 -0.017 ----- 1.027 -0.394 -0.184 RESID 65 (A): 1.623 -0.327 ----- 0.311 0.842 0.666 RESID 66 (A): -0.178 -0.229 ----- 1.677 -0.682 0.457 RESID 67 (R): 0.370 -0.232 ----- 2.136 -0.393 0.281 RESID 68 (D): -2.650 0.033 ----- ----- -0.455 -0.315 RESID 69 (M): -4.258 0.524 ----- -1.038 -0.377 0.247 RESID 70 (N): -1.687 -0.168 ----- 2.456 0.572 0.053 RESID 71 (G): 3.434 ----- ----- 0.805 ----- 0.407 RESID 72 (K): 1.705 -0.239 ----- 1.023 -1.833 0.387 RESID 73 (S): -2.093 0.067 ----- 0.992 -0.042 -0.318 RESID 74 (L): 2.030 -0.104 ----- 1.173 0.052 0.225 RESID 75 (D): 4.389 0.098 ----- -0.601 -1.459 0.382 RESID 76 (G): -2.598 ----- ----- 0.643 ----- 0.254 RESID 77 (K): -1.743 -0.054 ----- ----- 0.562 -0.581 RESID 78 (A): -0.871 0.243 ----- -0.703 -0.919 -0.413 RESID 79 (I): 4.187 -0.300 ----- 1.924 -1.788 -0.583 RESID 80 (K): 2.825 -0.003 ----- 0.051 -1.315 -0.259 RESID 81 (V): -0.305 0.067 ----- 0.273 -0.186 0.742 RESID 82 (E): -0.624 0.088 ----- ----- 1.371 0.689 RESID 83 (Q): -0.531 -0.207 ----- 0.701 0.075 0.334 RESID 84 (A): -0.278 0.668 ----- 0.676 -0.600 0.319 RESID 85 (T): ----- -0.168 ----- ----- -1.089 ----- RESID 86 (K): -0.825 0.185 ----- ----- 0.716 0.323 RESID 87 (P): ----- 0.109 ----- 0.439 0.267 ----- RESID 88 (S): 1.771 -0.053 ----- -0.347 0.640 0.111 RESID 89 (F): 2.601 -0.241 ----- 1.177 0.565 0.611 RESID 90 (E): 1.971 -0.385 ----- 1.235 -2.343 0.670 RESID 91 (S): 0.753 -0.372 ----- 2.581 -0.979 -0.116 RESID 92 (G): 2.029 ----- ----- 0.132 ----- -0.330 RESID 93 (R): 1.579 0.009 ----- 1.089 -0.826 0.837 RESID 94 (R): 2.450 0.277 ----- ----- 2.493 -0.430 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 88 Average Difference: -0.058 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 100 Average Difference: 0.019 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 81 Average Difference: -0.638 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 83 Average Difference: 0.090 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 88 Average Difference: -0.173 +/- 0.499 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 123.904 -3.193 RESID 2 (V): HA 4.240 4.240 4.392 -0.152 RESID 2 (V): CA 61.832 61.832 62.248 -0.416 RESID 2 (V): CB 33.321 33.321 32.585 0.736 RESID 2 (V): H 8.063 8.063 8.282 -0.219 RESID 3 (E): N 124.381 124.381 121.922 2.459 RESID 3 (E): HA 4.432 4.432 4.372 0.060 RESID 3 (E): CA 55.660 55.660 55.925 -0.265 RESID 3 (E): CB 31.558 31.558 30.880 0.678 RESID 3 (E): H 8.589 8.589 7.485 1.104 RESID 4 (A): N 124.910 124.910 126.393 -1.483 RESID 4 (A): HA 4.284 4.284 4.573 -0.289 RESID 4 (A): CA 53.537 53.537 50.930 2.607 RESID 4 (A): CB 19.535 19.535 20.060 -0.525 RESID 4 (A): H 8.442 8.442 8.137 0.305 RESID 5 (D): N 119.622 119.622 123.906 -4.284 RESID 5 (D): HA 4.643 4.643 4.519 0.124 RESID 5 (D): CB 42.674 42.674 42.377 0.297 RESID 5 (D): H 8.363 8.363 8.411 -0.048 RESID 7 (P): HA 4.651 4.651 4.116 0.535 RESID 7 (P): CA 64.065 64.065 63.794 0.271 RESID 7 (P): CB 31.924 31.924 31.891 0.033 RESID 8 (G): N 110.020 110.020 107.753 2.267 RESID 8 (G): CA 45.373 45.373 45.034 0.339 RESID 8 (G): H 8.879 8.879 8.534 0.345 RESID 9 (K): N 121.894 121.894 123.480 -1.586 RESID 9 (K): HA 5.137 5.137 5.456 -0.319 RESID 9 (K): CA 56.028 56.028 55.203 0.826 RESID 9 (K): CB 35.188 35.188 34.388 0.800 RESID 9 (K): H 8.011 8.011 7.587 0.424 RESID 10 (L): N 127.289 127.289 126.293 0.996 RESID 10 (L): HA 4.980 4.980 5.272 -0.292 RESID 10 (L): CA 53.494 53.494 53.169 0.326 RESID 10 (L): CB 44.494 44.494 45.647 -1.153 RESID 10 (L): H 9.536 9.536 9.048 0.488 RESID 11 (F): N 123.068 123.068 122.967 0.101 RESID 11 (F): HA 4.418 4.418 4.792 -0.374 RESID 11 (F): CA 57.168 57.168 55.646 1.522 RESID 11 (F): CB 41.206 41.206 42.230 -1.024 RESID 11 (F): H 9.386 9.386 9.308 0.078 RESID 12 (I): N 127.476 127.476 127.086 0.390 RESID 12 (I): HA 4.813 4.813 4.690 0.123 RESID 12 (I): CB 38.791 38.791 36.632 2.159 RESID 12 (I): H 7.949 7.949 8.120 -0.171 RESID 13 (G): N 110.661 110.661 110.366 0.295 RESID 13 (G): CA 43.750 43.750 43.405 0.345 RESID 13 (G): H 8.939 8.939 7.514 1.425 RESID 14 (G): N 107.213 107.213 111.765 -4.552 RESID 14 (G): CA 45.776 45.776 44.795 0.981 RESID 14 (G): H 8.126 8.126 8.714 -0.588 RESID 15 (L): N 115.288 115.288 119.399 -4.111 RESID 15 (L): HA 4.057 4.057 4.151 -0.094 RESID 15 (L): CA 54.639 54.639 54.916 -0.277 RESID 15 (L): CB 43.295 43.295 42.280 1.015 RESID 15 (L): H 7.621 7.621 7.899 -0.278 RESID 16 (N): N 120.674 120.674 117.705 2.969 RESID 16 (N): HA 4.573 4.573 4.696 -0.123 RESID 16 (N): CB 38.631 38.631 40.252 -1.621 RESID 16 (N): H 9.597 9.597 8.374 1.223 RESID 17 (T): N 122.538 122.538 110.238 12.300 RESID 17 (T): HA 3.900 3.900 4.131 -0.231 RESID 17 (T): CA 65.542 65.542 64.145 1.397 RESID 17 (T): CB 68.594 68.594 69.255 -0.661 RESID 17 (T): H 8.807 8.807 8.510 0.297 RESID 18 (E): N 118.149 118.149 118.414 -0.265 RESID 18 (E): HA 4.361 4.361 4.458 -0.097 RESID 18 (E): CA 56.413 56.413 55.993 0.420 RESID 18 (E): CB 29.914 29.914 29.262 0.652 RESID 18 (E): H 8.757 8.757 8.487 0.270 RESID 19 (T): N 119.146 119.146 118.229 0.917 RESID 19 (T): HA 4.088 4.088 4.223 -0.135 RESID 19 (T): CA 64.959 64.959 63.984 0.975 RESID 19 (T): CB 68.536 68.536 69.766 -1.230 RESID 19 (T): H 7.627 7.627 7.385 0.242 RESID 20 (N): N 126.361 126.361 122.328 4.033 RESID 20 (N): HA 4.916 4.916 4.887 0.029 RESID 20 (N): CA 50.998 50.998 52.037 -1.039 RESID 20 (N): CB 40.354 40.354 41.101 -0.747 RESID 20 (N): H 8.076 8.076 8.453 -0.377 RESID 21 (E): N 118.317 118.317 121.192 -2.875 RESID 21 (E): HA 3.721 3.721 4.070 -0.349 RESID 21 (E): CA 61.820 61.820 59.971 1.849 RESID 21 (E): CB 28.871 28.871 29.498 -0.627 RESID 21 (E): H 10.233 10.233 8.737 1.496 RESID 22 (K): N 118.930 118.930 118.988 -0.058 RESID 22 (K): HA 4.164 4.164 4.103 0.061 RESID 22 (K): CA 58.795 58.795 58.986 -0.191 RESID 22 (K): CB 31.727 31.727 32.167 -0.440 RESID 22 (K): H 7.920 7.920 8.399 -0.479 RESID 23 (A): N 123.201 123.201 120.528 2.673 RESID 23 (A): HA 4.323 4.323 4.293 0.030 RESID 23 (A): CA 55.021 55.021 54.267 0.754 RESID 23 (A): CB 19.024 19.024 18.561 0.463 RESID 23 (A): H 7.915 7.915 7.418 0.497 RESID 24 (L): N 116.213 116.213 119.045 -2.832 RESID 24 (L): HA 4.167 4.167 4.310 -0.143 RESID 24 (L): CA 58.095 58.095 57.436 0.659 RESID 24 (L): CB 42.458 42.458 42.426 0.032 RESID 24 (L): H 7.760 7.760 7.574 0.186 RESID 25 (E): N 119.637 119.637 118.791 0.846 RESID 25 (E): HA 3.763 3.763 4.062 -0.299 RESID 25 (E): CA 60.215 60.215 59.022 1.193 RESID 25 (E): CB 29.849 29.849 29.694 0.155 RESID 25 (E): H 8.545 8.545 8.587 -0.042 RESID 26 (A): N 121.001 121.001 120.814 0.187 RESID 26 (A): HA 4.198 4.198 4.226 -0.028 RESID 26 (A): CA 55.081 55.081 54.286 0.795 RESID 26 (A): CB 18.419 18.419 18.866 -0.447 RESID 26 (A): H 7.975 7.975 7.535 0.440 RESID 27 (V): N 115.732 115.732 116.193 -0.461 RESID 27 (V): HA 3.943 3.943 3.955 -0.012 RESID 27 (V): CA 65.247 65.247 64.013 1.234 RESID 27 (V): CB 32.754 32.754 32.759 -0.005 RESID 27 (V): H 7.817 7.817 7.619 0.198 RESID 28 (F): N 115.329 115.329 118.161 -2.832 RESID 28 (F): HA 4.642 4.642 4.992 -0.350 RESID 28 (F): CA 62.702 62.702 59.461 3.241 RESID 28 (F): CB 38.284 38.284 39.257 -0.973 RESID 28 (F): H 8.607 8.607 7.796 0.811 RESID 29 (G): N 108.306 108.306 107.282 1.024 RESID 29 (G): CA 46.405 46.405 45.653 0.752 RESID 29 (G): H 8.425 8.425 7.796 0.629 RESID 30 (K): N 117.374 117.374 118.919 -1.545 RESID 30 (K): HA 4.096 4.096 4.063 0.033 RESID 30 (K): CA 57.893 57.893 57.483 0.410 RESID 30 (K): CB 31.996 31.996 31.809 0.187 RESID 30 (K): H 6.970 6.970 7.608 -0.638 RESID 31 (Y): N 115.689 115.689 116.928 -1.239 RESID 31 (Y): HA 4.295 4.295 4.790 -0.495 RESID 31 (Y): CA 59.813 59.813 58.619 1.194 RESID 31 (Y): CB 38.793 38.793 40.866 -2.073 RESID 31 (Y): H 7.741 7.741 7.598 0.143 RESID 32 (G): N 104.475 104.475 104.532 -0.057 RESID 32 (G): CA 44.596 44.596 45.456 -0.860 RESID 32 (G): H 7.401 7.401 7.500 -0.099 RESID 33 (R): N 116.936 116.936 120.959 -4.023 RESID 33 (R): HA 4.282 4.282 4.434 -0.152 RESID 33 (R): CA 57.903 57.903 55.924 1.979 RESID 33 (R): CB 30.754 30.754 31.108 -0.354 RESID 33 (R): H 8.286 8.286 8.490 -0.204 RESID 34 (I): N 128.703 128.703 126.356 2.347 RESID 34 (I): HA 4.028 4.028 3.964 0.064 RESID 34 (I): CA 60.851 60.851 62.560 -1.710 RESID 34 (I): CB 39.937 39.937 38.634 1.303 RESID 34 (I): H 8.797 8.797 8.463 0.334 RESID 35 (V): N 122.207 122.207 122.833 -0.626 RESID 35 (V): HA 4.277 4.277 4.304 -0.027 RESID 35 (V): CA 62.388 62.388 62.563 -0.175 RESID 35 (V): CB 33.054 33.054 32.994 0.060 RESID 35 (V): H 8.859 8.859 8.949 -0.090 RESID 36 (E): N 118.922 118.922 119.158 -0.236 RESID 36 (E): HA 4.535 4.535 4.530 0.005 RESID 36 (E): CA 56.844 56.844 55.986 0.858 RESID 36 (E): CB 34.132 34.132 32.925 1.207 RESID 36 (E): H 7.228 7.228 7.649 -0.421 RESID 37 (V): N 126.068 126.068 122.974 3.094 RESID 37 (V): HA 4.420 4.420 4.393 0.027 RESID 37 (V): CA 62.410 62.410 61.364 1.046 RESID 37 (V): CB 33.908 33.908 34.963 -1.055 RESID 37 (V): H 8.607 8.607 8.542 0.065 RESID 38 (L): N 129.638 129.638 125.508 4.130 RESID 38 (L): HA 4.792 4.792 4.841 -0.049 RESID 38 (L): CA 53.395 53.395 53.655 -0.260 RESID 38 (L): CB 44.538 44.538 45.797 -1.259 RESID 38 (L): H 9.052 9.052 9.020 0.032 RESID 39 (L): N 128.599 128.599 123.187 5.412 RESID 39 (L): HA 4.400 4.400 4.518 -0.118 RESID 39 (L): CA 53.997 53.997 54.382 -0.385 RESID 39 (L): CB 44.232 44.232 44.583 -0.351 RESID 39 (L): H 9.030 9.030 8.362 0.668 RESID 40 (M): N 125.937 125.937 124.930 1.007 RESID 40 (M): HA 4.595 4.595 4.765 -0.170 RESID 40 (M): CA 54.617 54.617 53.273 1.344 RESID 40 (M): CB 29.778 29.778 32.676 -2.898 RESID 40 (M): H 7.848 7.848 8.300 -0.452 RESID 41 (K): N 122.049 122.049 121.404 0.645 RESID 41 (K): HA 4.911 4.911 4.520 0.391 RESID 41 (K): CA 54.708 54.708 54.680 0.028 RESID 41 (K): CB 36.342 36.342 35.584 0.758 RESID 41 (K): H 8.444 8.444 8.133 0.311 RESID 42 (D): N 123.896 123.896 120.906 2.990 RESID 42 (D): HA 4.685 4.685 4.605 0.080 RESID 42 (D): CB 43.050 43.050 42.176 0.874 RESID 42 (D): H 8.864 8.864 8.688 0.176 RESID 43 (R): N 126.892 126.892 123.735 3.157 RESID 43 (R): HA 4.155 4.155 4.287 -0.132 RESID 43 (R): CA 58.790 58.790 56.870 1.920 RESID 43 (R): CB 30.330 30.330 30.545 -0.215 RESID 43 (R): H 8.983 8.983 8.583 0.400 RESID 44 (E): N 117.468 117.468 117.359 0.109 RESID 44 (E): HA 4.371 4.371 4.504 -0.133 RESID 44 (E): CA 58.683 58.683 57.010 1.673 RESID 44 (E): CB 30.160 30.160 32.023 -1.863 RESID 44 (E): H 8.687 8.687 9.076 -0.389 RESID 45 (T): N 107.088 107.088 110.345 -3.257 RESID 45 (T): HA 4.447 4.447 4.462 -0.015 RESID 45 (T): CA 61.838 61.838 61.656 0.182 RESID 45 (T): CB 71.163 71.163 70.661 0.502 RESID 45 (T): H 8.172 8.172 7.868 0.304 RESID 46 (N): N 117.525 117.525 117.872 -0.347 RESID 46 (N): HA 4.496 4.496 4.373 0.123 RESID 46 (N): CA 55.027 55.027 55.154 -0.127 RESID 46 (N): CB 38.541 38.541 37.316 1.224 RESID 46 (N): H 8.389 8.389 7.987 0.402 RESID 47 (K): N 117.695 117.695 117.954 -0.259 RESID 47 (K): HA 4.457 4.457 4.261 0.196 RESID 47 (K): CA 55.547 55.547 57.004 -1.457 RESID 47 (K): CB 34.068 34.068 33.616 0.452 RESID 47 (K): H 7.649 7.649 7.575 0.074 RESID 48 (S): N 116.260 116.260 110.823 5.437 RESID 48 (S): HA 4.384 4.384 4.721 -0.337 RESID 48 (S): CA 58.462 58.462 56.504 1.958 RESID 48 (S): CB 64.621 64.621 64.866 -0.245 RESID 48 (S): H 8.787 8.787 8.199 0.588 RESID 49 (R): N 124.026 124.026 125.283 -1.257 RESID 49 (R): HA 4.459 4.459 4.381 0.078 RESID 49 (R): CA 56.741 56.741 56.271 0.470 RESID 49 (R): CB 31.900 31.900 30.307 1.593 RESID 49 (R): H 9.079 9.079 8.681 0.398 RESID 50 (G): N 106.539 106.539 106.914 -0.375 RESID 50 (G): CA 45.848 45.848 45.779 0.069 RESID 50 (G): H 9.178 9.178 8.148 1.030 RESID 51 (F): N 112.056 112.056 114.850 -2.794 RESID 51 (F): HA 5.296 5.296 5.636 -0.340 RESID 51 (F): CA 55.113 55.113 54.004 1.109 RESID 51 (F): CB 41.402 41.402 41.717 -0.315 RESID 51 (F): H 7.004 7.004 7.163 -0.159 RESID 52 (A): N 120.974 120.974 120.042 0.932 RESID 52 (A): HA 4.839 4.839 4.910 -0.071 RESID 52 (A): CA 49.666 49.666 51.080 -1.414 RESID 52 (A): CB 25.592 25.592 22.025 3.567 RESID 52 (A): H 8.832 8.832 7.661 1.171 RESID 53 (F): N 113.680 113.680 115.072 -1.392 RESID 53 (F): HA 5.673 5.673 5.703 -0.030 RESID 53 (F): CA 56.140 56.140 56.694 -0.554 RESID 53 (F): CB 42.661 42.661 44.284 -1.623 RESID 53 (F): H 8.710 8.710 7.971 0.739 RESID 54 (V): N 124.889 124.889 119.835 5.054 RESID 54 (V): HA 4.680 4.680 4.666 0.014 RESID 54 (V): CB 35.343 35.343 35.784 -0.441 RESID 54 (V): H 8.800 8.800 8.494 0.306 RESID 55 (T): N 123.052 123.052 125.341 -2.289 RESID 55 (T): HA 5.159 5.159 5.359 -0.200 RESID 55 (T): CA 61.912 61.912 61.540 0.372 RESID 55 (T): CB 69.698 69.698 69.828 -0.130 RESID 55 (T): H 8.943 8.943 8.970 -0.027 RESID 56 (F): N 128.514 128.514 125.890 2.624 RESID 56 (F): HA 4.815 4.815 4.847 -0.032 RESID 56 (F): CA 58.294 58.294 57.080 1.214 RESID 56 (F): CB 40.666 40.666 40.339 0.327 RESID 56 (F): H 8.917 8.917 9.408 -0.491 RESID 57 (E): N 121.809 121.809 121.534 0.275 RESID 57 (E): HA 3.952 3.952 4.206 -0.254 RESID 57 (E): CA 59.502 59.502 58.702 0.800 RESID 57 (E): CB 30.551 30.551 30.410 0.141 RESID 57 (E): H 8.240 8.240 8.809 -0.569 RESID 58 (S): N 112.478 112.478 112.662 -0.184 RESID 58 (S): HA 5.333 5.333 4.988 0.345 RESID 58 (S): CA 53.261 53.261 54.130 -0.869 RESID 58 (S): CB 64.505 64.505 64.758 -0.254 RESID 58 (S): H 9.461 9.461 7.663 1.798 RESID 59 (P): HA 4.148 4.148 4.515 -0.367 RESID 59 (P): CA 65.069 65.069 63.836 1.233 RESID 59 (P): CB 32.402 32.402 31.916 0.486 RESID 60 (A): N 120.882 120.882 121.043 -0.161 RESID 60 (A): HA 4.098 4.098 4.451 -0.353 RESID 60 (A): CA 55.355 55.355 52.917 2.438 RESID 60 (A): CB 18.413 18.413 19.771 -1.358 RESID 60 (A): H 7.957 7.957 7.605 0.352 RESID 61 (D): N 120.196 120.196 120.589 -0.393 RESID 61 (D): HA 4.304 4.304 4.489 -0.185 RESID 61 (D): CA 56.972 56.972 57.082 -0.110 RESID 61 (D): CB 40.288 40.288 40.545 -0.257 RESID 61 (D): H 7.157 7.157 7.720 -0.563 RESID 62 (A): N 119.636 119.636 121.110 -1.474 RESID 62 (A): HA 3.267 3.267 2.570 0.697 RESID 62 (A): CA 54.367 54.367 54.340 0.027 RESID 62 (A): CB 19.004 19.004 18.134 0.871 RESID 62 (A): H 6.901 6.901 7.262 -0.361 RESID 63 (K): N 117.322 117.322 117.849 -0.527 RESID 63 (K): HA 3.975 3.975 3.875 0.100 RESID 63 (K): CA 59.638 59.638 59.527 0.111 RESID 63 (K): CB 32.046 32.046 32.031 0.015 RESID 63 (K): H 7.605 7.605 7.878 -0.273 RESID 64 (D): N 120.944 120.944 117.945 2.999 RESID 64 (D): HA 4.364 4.364 4.394 -0.030 RESID 64 (D): CA 57.495 57.495 56.464 1.031 RESID 64 (D): CB 40.504 40.504 40.954 -0.450 RESID 64 (D): H 7.488 7.488 7.891 -0.403 RESID 65 (A): N 122.197 122.197 120.145 2.052 RESID 65 (A): HA 2.353 2.353 2.889 -0.536 RESID 65 (A): CA 54.483 54.483 53.952 0.531 RESID 65 (A): CB 19.852 19.852 19.190 0.662 RESID 65 (A): H 7.806 7.806 7.099 0.707 RESID 66 (A): N 118.722 118.722 118.969 -0.247 RESID 66 (A): HA 3.859 3.859 4.143 -0.284 RESID 66 (A): CA 55.381 55.381 53.601 1.780 RESID 66 (A): CB 17.814 17.814 18.586 -0.772 RESID 66 (A): H 8.247 8.247 7.809 0.438 RESID 67 (R): N 116.529 116.529 115.184 1.345 RESID 67 (R): HA 4.106 4.106 4.400 -0.294 RESID 67 (R): CA 58.934 58.934 56.292 2.642 RESID 67 (R): CB 30.152 30.152 30.287 -0.135 RESID 67 (R): H 7.803 7.803 7.675 0.128 RESID 68 (D): N 116.394 116.394 118.885 -2.491 RESID 68 (D): HA 4.732 4.732 4.742 -0.010 RESID 68 (D): CB 42.683 42.683 43.164 -0.481 RESID 68 (D): H 7.800 7.800 7.972 -0.172 RESID 69 (M): N 111.832 111.832 117.125 -5.293 RESID 69 (M): HA 4.902 4.902 4.413 0.489 RESID 69 (M): CA 53.703 53.703 54.904 -1.201 RESID 69 (M): CB 32.130 32.130 32.107 0.023 RESID 69 (M): H 8.203 8.203 8.035 0.168 RESID 70 (N): N 116.507 116.507 117.561 -1.054 RESID 70 (N): HA 4.459 4.459 4.574 -0.115 RESID 70 (N): CA 56.973 56.973 54.053 2.921 RESID 70 (N): CB 38.772 38.772 38.772 0.000 RESID 70 (N): H 7.724 7.724 7.617 0.107 RESID 71 (G): N 117.038 117.038 113.422 3.616 RESID 71 (G): CA 45.945 45.945 45.870 0.075 RESID 71 (G): H 9.065 9.065 8.259 0.806 RESID 72 (K): N 120.950 120.950 120.580 0.370 RESID 72 (K): HA 4.435 4.435 4.566 -0.131 RESID 72 (K): CA 55.424 55.424 54.840 0.584 RESID 72 (K): CB 33.056 33.056 33.615 -0.559 RESID 72 (K): H 7.949 7.949 7.575 0.374 RESID 73 (S): N 112.847 112.847 113.283 -0.436 RESID 73 (S): HA 5.076 5.076 5.126 -0.050 RESID 73 (S): CA 57.821 57.821 56.680 1.141 RESID 73 (S): CB 64.481 64.481 64.910 -0.429 RESID 73 (S): H 8.078 8.078 8.381 -0.303 RESID 74 (L): N 127.515 127.515 123.944 3.571 RESID 74 (L): HA 4.591 4.591 4.708 -0.117 RESID 74 (L): CA 54.810 54.810 53.817 0.993 RESID 74 (L): CB 44.722 44.722 45.437 -0.715 RESID 74 (L): H 9.069 9.069 8.919 0.150 RESID 75 (D): N 128.803 128.803 125.814 2.989 RESID 75 (D): HA 4.341 4.341 4.281 0.060 RESID 75 (D): CA 55.686 55.686 55.336 0.350 RESID 75 (D): CB 39.429 39.429 40.556 -1.127 RESID 75 (D): H 9.565 9.565 9.202 0.363 RESID 76 (G): N 101.959 101.959 103.196 -1.237 RESID 76 (G): CA 45.659 45.659 44.978 0.681 RESID 76 (G): H 8.447 8.447 8.360 0.087 RESID 77 (K): N 120.026 120.026 121.884 -1.858 RESID 77 (K): HA 4.712 4.712 4.696 0.016 RESID 77 (K): CB 34.902 34.902 33.920 0.982 RESID 77 (K): H 7.417 7.417 8.041 -0.624 RESID 78 (A): N 125.190 125.190 127.902 -2.712 RESID 78 (A): HA 4.537 4.537 4.830 -0.293 RESID 78 (A): CA 51.602 51.602 52.086 -0.484 RESID 78 (A): CB 18.228 18.228 19.483 -1.255 RESID 78 (A): H 8.304 8.304 8.742 -0.438 RESID 79 (I): N 119.566 119.566 115.705 3.861 RESID 79 (I): HA 4.843 4.843 5.264 -0.421 RESID 79 (I): CA 60.777 60.777 58.749 2.027 RESID 79 (I): CB 40.554 40.554 42.204 -1.650 RESID 79 (I): H 8.293 8.293 8.772 -0.479 RESID 80 (K): N 123.948 123.948 120.413 3.535 RESID 80 (K): HA 5.003 5.003 5.051 -0.048 RESID 80 (K): CA 54.328 54.328 54.197 0.131 RESID 80 (K): CB 34.970 34.970 36.430 -1.460 RESID 80 (K): H 8.552 8.552 8.654 -0.102 RESID 81 (V): N 123.950 123.950 124.350 -0.400 RESID 81 (V): HA 5.300 5.300 5.231 0.069 RESID 81 (V): CA 61.023 61.023 60.987 0.036 RESID 81 (V): CB 34.701 34.701 34.581 0.120 RESID 81 (V): H 8.753 8.753 8.730 0.023 RESID 82 (E): N 123.264 123.264 124.180 -0.916 RESID 82 (E): HA 4.753 4.753 4.683 0.070 RESID 82 (E): CB 34.973 34.973 33.868 1.105 RESID 82 (E): H 9.060 9.060 8.308 0.752 RESID 83 (Q): N 121.972 121.972 122.362 -0.390 RESID 83 (Q): HA 4.338 4.338 4.505 -0.167 RESID 83 (Q): CA 57.364 57.364 56.620 0.744 RESID 83 (Q): CB 28.986 28.986 28.953 0.034 RESID 83 (Q): H 8.790 8.790 8.510 0.280 RESID 84 (A): N 129.351 129.351 130.182 -0.831 RESID 84 (A): HA 5.276 5.276 4.675 0.601 RESID 84 (A): CA 52.862 52.862 51.888 0.974 RESID 84 (A): CB 19.761 19.761 20.945 -1.184 RESID 84 (A): H 9.051 9.051 8.647 0.404 RESID 85 (T): HA 4.767 4.767 4.546 0.221 RESID 85 (T): CB 70.557 70.557 71.253 -0.696 RESID 86 (K): N 120.733 120.733 121.065 -0.332 RESID 86 (K): HA 4.460 4.460 4.349 0.111 RESID 86 (K): CB 32.313 32.313 31.798 0.515 RESID 86 (K): H 8.517 8.517 7.983 0.534 RESID 87 (P): HA 4.433 4.433 4.332 0.101 RESID 87 (P): CA 63.096 63.096 62.621 0.475 RESID 87 (P): CB 32.118 32.118 32.027 0.091 RESID 88 (S): N 117.293 117.293 115.312 1.981 RESID 88 (S): HA 4.262 4.262 4.212 0.050 RESID 88 (S): CA 59.204 59.204 59.393 -0.189 RESID 88 (S): CB 63.891 63.891 63.267 0.624 RESID 88 (S): H 8.508 8.508 8.486 0.022 RESID 89 (F): N 120.710 120.710 116.870 3.840 RESID 89 (F): HA 4.643 4.643 4.786 -0.143 RESID 89 (F): CA 57.469 57.469 56.785 0.684 RESID 89 (F): CB 39.240 39.240 38.508 0.732 RESID 89 (F): H 7.930 7.930 7.524 0.406 RESID 90 (E): N 121.794 121.794 120.327 1.467 RESID 90 (E): HA 4.287 4.287 4.580 -0.293 RESID 90 (E): CA 56.701 56.701 55.725 0.976 RESID 90 (E): CB 30.383 30.383 32.459 -2.076 RESID 90 (E): H 8.099 8.099 7.387 0.712 RESID 91 (S): N 116.607 116.607 116.736 -0.129 RESID 91 (S): HA 4.419 4.419 4.868 -0.449 RESID 91 (S): CA 59.090 59.090 57.607 1.483 RESID 91 (S): CB 64.011 64.011 64.591 -0.580 RESID 91 (S): H 8.194 8.194 8.591 -0.397 RESID 92 (G): N 110.531 110.531 109.656 0.875 RESID 92 (G): CA 45.493 45.493 45.008 0.485 RESID 92 (G): H 8.395 8.395 7.975 0.420 RESID 93 (R): N 120.515 120.515 119.740 0.775 RESID 93 (R): HA 4.398 4.398 4.056 0.342 RESID 93 (R): CA 56.203 56.203 57.075 -0.872 RESID 93 (R): CB 31.056 31.056 30.667 0.389 RESID 93 (R): H 8.046 8.046 8.494 -0.448 RESID 94 (R): N 123.050 123.050 122.284 0.766 RESID 94 (R): HA 4.408 4.408 4.527 -0.119 RESID 94 (R): CB 31.051 31.051 32.016 -0.965 RESID 94 (R): H 8.403 8.403 8.513 -0.110 N HA C CA CB H RESID 3 (E): 2.459 0.060 ----- -0.265 0.678 1.104 RESID 4 (A): -1.483 -0.289 ----- 2.607 -0.525 0.305 RESID 5 (D): -4.284 0.124 ----- ----- 0.297 -0.048 RESID 7 (P): ----- 0.535 ----- 0.271 0.033 ----- RESID 8 (G): 2.267 ----- ----- 0.339 ----- 0.345 RESID 9 (K): -1.586 -0.319 ----- 0.826 0.800 0.424 RESID 10 (L): 0.996 -0.292 ----- 0.326 -1.153 0.488 RESID 11 (F): 0.101 -0.374 ----- 1.522 -1.024 0.078 RESID 12 (I): 0.390 0.123 ----- ----- 2.159 -0.171 RESID 13 (G): 0.295 ----- ----- 0.345 ----- 1.425 RESID 14 (G): -4.552 ----- ----- 0.981 ----- -0.588 RESID 15 (L): -4.111 -0.094 ----- -0.277 1.015 -0.278 RESID 16 (N): 2.969 -0.123 ----- ----- -1.621 1.223 RESID 17 (T): 12.300 -0.231 ----- 1.397 -0.661 0.297 RESID 18 (E): -0.265 -0.097 ----- 0.420 0.652 0.270 RESID 19 (T): 0.917 -0.135 ----- 0.975 -1.230 0.242 RESID 20 (N): 4.033 0.029 ----- -1.039 -0.747 -0.377 RESID 21 (E): -2.875 -0.349 ----- 1.849 -0.627 1.496 RESID 22 (K): -0.058 0.061 ----- -0.191 -0.440 -0.479 RESID 23 (A): 2.673 0.030 ----- 0.754 0.463 0.497 RESID 24 (L): -2.832 -0.143 ----- 0.659 0.032 0.186 RESID 25 (E): 0.846 -0.299 ----- 1.193 0.155 -0.042 RESID 26 (A): 0.187 -0.028 ----- 0.795 -0.447 0.440 RESID 27 (V): -0.461 -0.012 ----- 1.234 -0.005 0.198 RESID 28 (F): -2.832 -0.350 ----- 3.241 -0.973 0.811 RESID 29 (G): 1.024 ----- ----- 0.752 ----- 0.629 RESID 30 (K): -1.545 0.033 ----- 0.410 0.187 -0.638 RESID 31 (Y): -1.239 -0.495 ----- 1.194 -2.073 0.143 RESID 32 (G): -0.057 ----- ----- -0.860 ----- -0.099 RESID 33 (R): -4.023 -0.152 ----- 1.979 -0.354 -0.204 RESID 34 (I): 2.347 0.064 ----- -1.710 1.303 0.334 RESID 35 (V): -0.626 -0.027 ----- -0.175 0.060 -0.090 RESID 36 (E): -0.236 0.005 ----- 0.858 1.207 -0.421 RESID 37 (V): 3.094 0.027 ----- 1.046 -1.055 0.065 RESID 38 (L): 4.130 -0.049 ----- -0.260 -1.259 0.032 RESID 39 (L): 5.412 -0.118 ----- -0.385 -0.351 0.668 RESID 40 (M): 1.007 -0.170 ----- 1.344 -2.898 -0.452 RESID 41 (K): 0.645 0.391 ----- 0.028 0.758 0.311 RESID 42 (D): 2.990 0.080 ----- ----- 0.874 0.176 RESID 43 (R): 3.157 -0.132 ----- 1.920 -0.215 0.400 RESID 44 (E): 0.109 -0.133 ----- 1.673 -1.863 -0.389 RESID 45 (T): -3.257 -0.015 ----- 0.182 0.502 0.304 RESID 46 (N): -0.347 0.123 ----- -0.127 1.224 0.402 RESID 47 (K): -0.259 0.196 ----- -1.457 0.452 0.074 RESID 48 (S): 5.437 -0.337 ----- 1.958 -0.245 0.588 RESID 49 (R): -1.257 0.078 ----- 0.470 1.593 0.398 RESID 50 (G): -0.375 ----- ----- 0.069 ----- 1.030 RESID 51 (F): -2.794 -0.340 ----- 1.109 -0.315 -0.159 RESID 52 (A): 0.932 -0.071 ----- -1.414 3.567 1.171 RESID 53 (F): -1.392 -0.030 ----- -0.554 -1.623 0.739 RESID 54 (V): 5.054 0.014 ----- ----- -0.441 0.306 RESID 55 (T): -2.289 -0.200 ----- 0.372 -0.130 -0.027 RESID 56 (F): 2.624 -0.032 ----- 1.214 0.327 -0.491 RESID 57 (E): 0.275 -0.254 ----- 0.800 0.141 -0.569 RESID 58 (S): -0.184 0.345 ----- -0.869 -0.254 1.798 RESID 59 (P): ----- -0.367 ----- 1.233 0.486 ----- RESID 60 (A): -0.161 -0.353 ----- 2.438 -1.358 0.352 RESID 61 (D): -0.393 -0.185 ----- -0.110 -0.257 -0.563 RESID 62 (A): -1.474 0.697 ----- 0.027 0.871 -0.361 RESID 63 (K): -0.527 0.100 ----- 0.111 0.015 -0.273 RESID 64 (D): 2.999 -0.030 ----- 1.031 -0.450 -0.403 RESID 65 (A): 2.052 -0.536 ----- 0.531 0.662 0.707 RESID 66 (A): -0.247 -0.284 ----- 1.780 -0.772 0.438 RESID 67 (R): 1.345 -0.294 ----- 2.642 -0.135 0.128 RESID 68 (D): -2.491 -0.010 ----- ----- -0.481 -0.172 RESID 69 (M): -5.293 0.489 ----- -1.201 0.023 0.168 RESID 70 (N): -1.054 -0.115 ----- 2.921 0.000 0.107 RESID 71 (G): 3.616 ----- ----- 0.075 ----- 0.806 RESID 72 (K): 0.370 -0.131 ----- 0.584 -0.559 0.374 RESID 73 (S): -0.436 -0.050 ----- 1.141 -0.429 -0.303 RESID 74 (L): 3.571 -0.117 ----- 0.993 -0.715 0.150 RESID 75 (D): 2.989 0.060 ----- 0.350 -1.127 0.363 RESID 76 (G): -1.237 ----- ----- 0.681 ----- 0.087 RESID 77 (K): -1.858 0.016 ----- ----- 0.982 -0.624 RESID 78 (A): -2.712 -0.293 ----- -0.484 -1.255 -0.438 RESID 79 (I): 3.861 -0.421 ----- 2.027 -1.650 -0.479 RESID 80 (K): 3.535 -0.048 ----- 0.131 -1.460 -0.102 RESID 81 (V): -0.400 0.069 ----- 0.036 0.120 0.023 RESID 82 (E): -0.916 0.070 ----- ----- 1.105 0.752 RESID 83 (Q): -0.390 -0.167 ----- 0.744 0.034 0.280 RESID 84 (A): -0.831 0.601 ----- 0.974 -1.184 0.404 RESID 85 (T): ----- 0.221 ----- ----- -0.696 ----- RESID 86 (K): -0.332 0.111 ----- ----- 0.515 0.534 RESID 87 (P): ----- 0.101 ----- 0.475 0.091 ----- RESID 88 (S): 1.981 0.050 ----- -0.189 0.624 0.022 RESID 89 (F): 3.840 -0.143 ----- 0.684 0.732 0.406 RESID 90 (E): 1.467 -0.293 ----- 0.976 -2.076 0.712 RESID 91 (S): -0.129 -0.449 ----- 1.483 -0.580 -0.397 RESID 92 (G): 0.875 ----- ----- 0.485 ----- 0.420 RESID 93 (R): 0.775 0.342 ----- -0.872 0.389 -0.448 RESID 94 (R): 0.766 -0.119 ----- ----- -0.965 -0.110 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 88 Average Difference: -0.380 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 100 Average Difference: 0.004 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 81 Average Difference: -0.603 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 83 Average Difference: 0.154 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 88 Average Difference: -0.184 +/- 0.510 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 123.506 -2.795 RESID 2 (V): HA 4.240 4.240 4.365 -0.125 RESID 2 (V): CA 61.832 61.832 62.087 -0.254 RESID 2 (V): CB 33.321 33.321 32.483 0.838 RESID 2 (V): H 8.063 8.063 8.470 -0.407 RESID 3 (E): N 124.381 124.381 123.214 1.167 RESID 3 (E): HA 4.432 4.432 4.308 0.124 RESID 3 (E): CA 55.660 55.660 56.166 -0.506 RESID 3 (E): CB 31.558 31.558 30.733 0.825 RESID 3 (E): H 8.589 8.589 7.977 0.612 RESID 4 (A): N 124.910 124.910 126.253 -1.343 RESID 4 (A): HA 4.284 4.284 4.603 -0.319 RESID 4 (A): CA 53.537 53.537 51.142 2.395 RESID 4 (A): CB 19.535 19.535 20.601 -1.066 RESID 4 (A): H 8.442 8.442 8.278 0.164 RESID 5 (D): N 119.622 119.622 124.153 -4.531 RESID 5 (D): HA 4.643 4.643 4.562 0.081 RESID 5 (D): CB 42.674 42.674 42.336 0.338 RESID 5 (D): H 8.363 8.363 8.298 0.065 RESID 7 (P): HA 4.651 4.651 4.278 0.373 RESID 7 (P): CA 64.065 64.065 63.996 0.069 RESID 7 (P): CB 31.924 31.924 31.571 0.353 RESID 8 (G): N 110.020 110.020 111.745 -1.725 RESID 8 (G): CA 45.373 45.373 44.946 0.427 RESID 8 (G): H 8.879 8.879 8.384 0.495 RESID 9 (K): N 121.894 121.894 123.697 -1.803 RESID 9 (K): HA 5.137 5.137 5.346 -0.209 RESID 9 (K): CA 56.028 56.028 55.464 0.564 RESID 9 (K): CB 35.188 35.188 34.375 0.813 RESID 9 (K): H 8.011 8.011 7.958 0.053 RESID 10 (L): N 127.289 127.289 126.612 0.677 RESID 10 (L): HA 4.980 4.980 5.306 -0.326 RESID 10 (L): CA 53.494 53.494 53.159 0.335 RESID 10 (L): CB 44.494 44.494 45.522 -1.028 RESID 10 (L): H 9.536 9.536 9.136 0.400 RESID 11 (F): N 123.068 123.068 123.506 -0.438 RESID 11 (F): HA 4.418 4.418 4.791 -0.373 RESID 11 (F): CA 57.168 57.168 55.876 1.292 RESID 11 (F): CB 41.206 41.206 42.059 -0.853 RESID 11 (F): H 9.386 9.386 9.356 0.030 RESID 12 (I): N 127.476 127.476 127.152 0.324 RESID 12 (I): HA 4.813 4.813 4.713 0.100 RESID 12 (I): CB 38.791 38.791 36.507 2.284 RESID 12 (I): H 7.949 7.949 8.088 -0.139 RESID 13 (G): N 110.661 110.661 110.223 0.438 RESID 13 (G): CA 43.750 43.750 43.515 0.235 RESID 13 (G): H 8.939 8.939 7.527 1.412 RESID 14 (G): N 107.213 107.213 111.908 -4.695 RESID 14 (G): CA 45.776 45.776 44.810 0.966 RESID 14 (G): H 8.126 8.126 8.705 -0.579 RESID 15 (L): N 115.288 115.288 119.519 -4.231 RESID 15 (L): HA 4.057 4.057 4.207 -0.150 RESID 15 (L): CA 54.639 54.639 54.776 -0.137 RESID 15 (L): CB 43.295 43.295 42.476 0.819 RESID 15 (L): H 7.621 7.621 7.834 -0.213 RESID 16 (N): N 120.674 120.674 117.921 2.753 RESID 16 (N): HA 4.573 4.573 4.712 -0.139 RESID 16 (N): CB 38.631 38.631 39.931 -1.300 RESID 16 (N): H 9.597 9.597 8.727 0.870 RESID 17 (T): N 122.538 122.538 112.235 10.303 RESID 17 (T): HA 3.900 3.900 4.181 -0.281 RESID 17 (T): CA 65.542 65.542 63.830 1.712 RESID 17 (T): CB 68.594 68.594 68.673 -0.079 RESID 17 (T): H 8.807 8.807 8.568 0.239 RESID 18 (E): N 118.149 118.149 119.596 -1.447 RESID 18 (E): HA 4.361 4.361 4.477 -0.116 RESID 18 (E): CA 56.413 56.413 55.713 0.700 RESID 18 (E): CB 29.914 29.914 30.077 -0.163 RESID 18 (E): H 8.757 8.757 8.427 0.330 RESID 19 (T): N 119.146 119.146 117.649 1.497 RESID 19 (T): HA 4.088 4.088 4.181 -0.093 RESID 19 (T): CA 64.959 64.959 63.406 1.553 RESID 19 (T): CB 68.536 68.536 69.406 -0.870 RESID 19 (T): H 7.627 7.627 7.938 -0.311 RESID 20 (N): N 126.361 126.361 121.544 4.817 RESID 20 (N): HA 4.916 4.916 4.868 0.048 RESID 20 (N): CA 50.998 50.998 52.079 -1.081 RESID 20 (N): CB 40.354 40.354 41.111 -0.757 RESID 20 (N): H 8.076 8.076 8.292 -0.216 RESID 21 (E): N 118.317 118.317 121.307 -2.990 RESID 21 (E): HA 3.721 3.721 4.039 -0.318 RESID 21 (E): CA 61.820 61.820 60.055 1.765 RESID 21 (E): CB 28.871 28.871 29.576 -0.705 RESID 21 (E): H 10.233 10.233 8.730 1.503 RESID 22 (K): N 118.930 118.930 119.564 -0.634 RESID 22 (K): HA 4.164 4.164 4.109 0.055 RESID 22 (K): CA 58.795 58.795 58.765 0.030 RESID 22 (K): CB 31.727 31.727 31.930 -0.203 RESID 22 (K): H 7.920 7.920 8.354 -0.434 RESID 23 (A): N 123.201 123.201 120.177 3.024 RESID 23 (A): HA 4.323 4.323 4.282 0.041 RESID 23 (A): CA 55.021 55.021 54.322 0.699 RESID 23 (A): CB 19.024 19.024 18.293 0.731 RESID 23 (A): H 7.915 7.915 7.608 0.307 RESID 24 (L): N 116.213 116.213 118.781 -2.568 RESID 24 (L): HA 4.167 4.167 4.314 -0.147 RESID 24 (L): CA 58.095 58.095 57.156 0.939 RESID 24 (L): CB 42.458 42.458 42.341 0.117 RESID 24 (L): H 7.760 7.760 7.277 0.483 RESID 25 (E): N 119.637 119.637 118.803 0.834 RESID 25 (E): HA 3.763 3.763 4.048 -0.285 RESID 25 (E): CA 60.215 60.215 59.056 1.159 RESID 25 (E): CB 29.849 29.849 29.608 0.241 RESID 25 (E): H 8.545 8.545 8.759 -0.214 RESID 26 (A): N 121.001 121.001 120.434 0.567 RESID 26 (A): HA 4.198 4.198 4.247 -0.049 RESID 26 (A): CA 55.081 55.081 54.367 0.714 RESID 26 (A): CB 18.419 18.419 18.938 -0.519 RESID 26 (A): H 7.975 7.975 7.489 0.486 RESID 27 (V): N 115.732 115.732 116.272 -0.540 RESID 27 (V): HA 3.943 3.943 3.978 -0.035 RESID 27 (V): CA 65.247 65.247 64.334 0.913 RESID 27 (V): CB 32.754 32.754 32.896 -0.142 RESID 27 (V): H 7.817 7.817 7.404 0.413 RESID 28 (F): N 115.329 115.329 118.492 -3.163 RESID 28 (F): HA 4.642 4.642 5.092 -0.450 RESID 28 (F): CA 62.702 62.702 60.138 2.564 RESID 28 (F): CB 38.284 38.284 39.494 -1.210 RESID 28 (F): H 8.607 8.607 7.889 0.718 RESID 29 (G): N 108.306 108.306 107.219 1.087 RESID 29 (G): CA 46.405 46.405 45.656 0.749 RESID 29 (G): H 8.425 8.425 7.770 0.655 RESID 30 (K): N 117.374 117.374 118.836 -1.462 RESID 30 (K): HA 4.096 4.096 4.054 0.042 RESID 30 (K): CA 57.893 57.893 57.507 0.386 RESID 30 (K): CB 31.996 31.996 31.696 0.300 RESID 30 (K): H 6.970 6.970 7.699 -0.729 RESID 31 (Y): N 115.689 115.689 116.757 -1.068 RESID 31 (Y): HA 4.295 4.295 4.778 -0.483 RESID 31 (Y): CA 59.813 59.813 58.206 1.607 RESID 31 (Y): CB 38.793 38.793 40.578 -1.786 RESID 31 (Y): H 7.741 7.741 7.537 0.204 RESID 32 (G): N 104.475 104.475 105.233 -0.758 RESID 32 (G): CA 44.596 44.596 45.333 -0.737 RESID 32 (G): H 7.401 7.401 7.415 -0.014 RESID 33 (R): N 116.936 116.936 120.631 -3.695 RESID 33 (R): HA 4.282 4.282 4.501 -0.219 RESID 33 (R): CA 57.903 57.903 55.479 2.424 RESID 33 (R): CB 30.754 30.754 31.230 -0.476 RESID 33 (R): H 8.286 8.286 8.232 0.054 RESID 34 (I): N 128.703 128.703 126.447 2.256 RESID 34 (I): HA 4.028 4.028 3.950 0.078 RESID 34 (I): CA 60.851 60.851 62.625 -1.774 RESID 34 (I): CB 39.937 39.937 38.568 1.369 RESID 34 (I): H 8.797 8.797 8.407 0.390 RESID 35 (V): N 122.207 122.207 121.645 0.562 RESID 35 (V): HA 4.277 4.277 4.305 -0.028 RESID 35 (V): CA 62.388 62.388 62.178 0.210 RESID 35 (V): CB 33.054 33.054 33.249 -0.195 RESID 35 (V): H 8.859 8.859 8.835 0.024 RESID 36 (E): N 118.922 118.922 119.485 -0.563 RESID 36 (E): HA 4.535 4.535 4.511 0.024 RESID 36 (E): CA 56.844 56.844 55.825 1.019 RESID 36 (E): CB 34.132 34.132 33.015 1.117 RESID 36 (E): H 7.228 7.228 7.698 -0.470 RESID 37 (V): N 126.068 126.068 123.012 3.056 RESID 37 (V): HA 4.420 4.420 4.407 0.013 RESID 37 (V): CA 62.410 62.410 61.418 0.992 RESID 37 (V): CB 33.908 33.908 34.911 -1.003 RESID 37 (V): H 8.607 8.607 8.538 0.069 RESID 38 (L): N 129.638 129.638 125.797 3.841 RESID 38 (L): HA 4.792 4.792 4.844 -0.052 RESID 38 (L): CA 53.395 53.395 53.668 -0.273 RESID 38 (L): CB 44.538 44.538 45.851 -1.313 RESID 38 (L): H 9.052 9.052 9.014 0.038 RESID 39 (L): N 128.599 128.599 123.297 5.302 RESID 39 (L): HA 4.400 4.400 4.498 -0.098 RESID 39 (L): CA 53.997 53.997 54.391 -0.394 RESID 39 (L): CB 44.232 44.232 44.720 -0.488 RESID 39 (L): H 9.030 9.030 8.365 0.665 RESID 40 (M): N 125.937 125.937 124.949 0.988 RESID 40 (M): HA 4.595 4.595 4.738 -0.143 RESID 40 (M): CA 54.617 54.617 53.226 1.391 RESID 40 (M): CB 29.778 29.778 32.525 -2.747 RESID 40 (M): H 7.848 7.848 8.241 -0.393 RESID 41 (K): N 122.049 122.049 121.315 0.734 RESID 41 (K): HA 4.911 4.911 4.564 0.347 RESID 41 (K): CA 54.708 54.708 54.706 0.002 RESID 41 (K): CB 36.342 36.342 35.110 1.232 RESID 41 (K): H 8.444 8.444 8.300 0.144 RESID 42 (D): N 123.896 123.896 120.690 3.206 RESID 42 (D): HA 4.685 4.685 4.539 0.146 RESID 42 (D): CB 43.050 43.050 42.267 0.783 RESID 42 (D): H 8.864 8.864 8.819 0.045 RESID 43 (R): N 126.892 126.892 123.422 3.470 RESID 43 (R): HA 4.155 4.155 4.282 -0.127 RESID 43 (R): CA 58.790 58.790 57.267 1.523 RESID 43 (R): CB 30.330 30.330 30.798 -0.468 RESID 43 (R): H 8.983 8.983 8.638 0.345 RESID 44 (E): N 117.468 117.468 117.554 -0.086 RESID 44 (E): HA 4.371 4.371 4.417 -0.046 RESID 44 (E): CA 58.683 58.683 57.181 1.502 RESID 44 (E): CB 30.160 30.160 31.233 -1.073 RESID 44 (E): H 8.687 8.687 9.029 -0.342 RESID 45 (T): N 107.088 107.088 109.173 -2.085 RESID 45 (T): HA 4.447 4.447 4.478 -0.031 RESID 45 (T): CA 61.838 61.838 61.293 0.545 RESID 45 (T): CB 71.163 71.163 70.274 0.889 RESID 45 (T): H 8.172 8.172 7.793 0.379 RESID 46 (N): N 117.525 117.525 116.905 0.620 RESID 46 (N): HA 4.496 4.496 4.413 0.083 RESID 46 (N): CA 55.027 55.027 55.044 -0.017 RESID 46 (N): CB 38.541 38.541 36.855 1.686 RESID 46 (N): H 8.389 8.389 8.037 0.352 RESID 47 (K): N 117.695 117.695 118.040 -0.345 RESID 47 (K): HA 4.457 4.457 4.239 0.218 RESID 47 (K): CA 55.547 55.547 57.281 -1.734 RESID 47 (K): CB 34.068 34.068 33.600 0.468 RESID 47 (K): H 7.649 7.649 7.625 0.024 RESID 48 (S): N 116.260 116.260 110.104 6.156 RESID 48 (S): HA 4.384 4.384 4.713 -0.329 RESID 48 (S): CA 58.462 58.462 56.576 1.886 RESID 48 (S): CB 64.621 64.621 64.887 -0.266 RESID 48 (S): H 8.787 8.787 8.212 0.575 RESID 49 (R): N 124.026 124.026 124.904 -0.878 RESID 49 (R): HA 4.459 4.459 4.399 0.060 RESID 49 (R): CA 56.741 56.741 56.126 0.615 RESID 49 (R): CB 31.900 31.900 30.357 1.543 RESID 49 (R): H 9.079 9.079 8.708 0.371 RESID 50 (G): N 106.539 106.539 106.848 -0.309 RESID 50 (G): CA 45.848 45.848 45.684 0.164 RESID 50 (G): H 9.178 9.178 8.170 1.008 RESID 51 (F): N 112.056 112.056 115.137 -3.081 RESID 51 (F): HA 5.296 5.296 5.612 -0.316 RESID 51 (F): CA 55.113 55.113 54.014 1.099 RESID 51 (F): CB 41.402 41.402 41.632 -0.230 RESID 51 (F): H 7.004 7.004 7.246 -0.242 RESID 52 (A): N 120.974 120.974 120.439 0.535 RESID 52 (A): HA 4.839 4.839 4.844 -0.005 RESID 52 (A): CA 49.666 49.666 51.030 -1.364 RESID 52 (A): CB 25.592 25.592 22.021 3.571 RESID 52 (A): H 8.832 8.832 7.626 1.206 RESID 53 (F): N 113.680 113.680 115.023 -1.343 RESID 53 (F): HA 5.673 5.673 5.742 -0.069 RESID 53 (F): CA 56.140 56.140 56.617 -0.478 RESID 53 (F): CB 42.661 42.661 44.269 -1.608 RESID 53 (F): H 8.710 8.710 7.955 0.755 RESID 54 (V): N 124.889 124.889 119.896 4.993 RESID 54 (V): HA 4.680 4.680 4.680 -0.000 RESID 54 (V): CB 35.343 35.343 35.770 -0.427 RESID 54 (V): H 8.800 8.800 8.608 0.192 RESID 55 (T): N 123.052 123.052 125.523 -2.471 RESID 55 (T): HA 5.159 5.159 5.263 -0.103 RESID 55 (T): CA 61.912 61.912 61.649 0.263 RESID 55 (T): CB 69.698 69.698 69.956 -0.258 RESID 55 (T): H 8.943 8.943 8.961 -0.018 RESID 56 (F): N 128.514 128.514 125.327 3.187 RESID 56 (F): HA 4.815 4.815 4.976 -0.161 RESID 56 (F): CA 58.294 58.294 56.213 2.081 RESID 56 (F): CB 40.666 40.666 40.668 -0.002 RESID 56 (F): H 8.917 8.917 9.331 -0.414 RESID 57 (E): N 121.809 121.809 120.527 1.282 RESID 57 (E): HA 3.952 3.952 4.215 -0.263 RESID 57 (E): CA 59.502 59.502 57.995 1.508 RESID 57 (E): CB 30.551 30.551 30.372 0.179 RESID 57 (E): H 8.240 8.240 8.738 -0.498 RESID 58 (S): N 112.478 112.478 112.573 -0.095 RESID 58 (S): HA 5.333 5.333 4.839 0.494 RESID 58 (S): CA 53.261 53.261 54.677 -1.416 RESID 58 (S): CB 64.505 64.505 64.454 0.050 RESID 58 (S): H 9.461 9.461 7.906 1.555 RESID 59 (P): HA 4.148 4.148 4.644 -0.496 RESID 59 (P): CA 65.069 65.069 63.708 1.361 RESID 59 (P): CB 32.402 32.402 31.924 0.478 RESID 60 (A): N 120.882 120.882 121.323 -0.441 RESID 60 (A): HA 4.098 4.098 4.450 -0.352 RESID 60 (A): CA 55.355 55.355 52.994 2.361 RESID 60 (A): CB 18.413 18.413 19.730 -1.317 RESID 60 (A): H 7.957 7.957 7.800 0.157 RESID 61 (D): N 120.196 120.196 117.636 2.560 RESID 61 (D): HA 4.304 4.304 4.543 -0.239 RESID 61 (D): CA 56.972 56.972 56.213 0.759 RESID 61 (D): CB 40.288 40.288 40.178 0.110 RESID 61 (D): H 7.157 7.157 8.416 -1.259 RESID 62 (A): N 119.636 119.636 122.925 -3.289 RESID 62 (A): HA 3.267 3.267 2.570 0.697 RESID 62 (A): CA 54.367 54.367 54.208 0.159 RESID 62 (A): CB 19.004 19.004 18.163 0.841 RESID 62 (A): H 6.901 6.901 7.243 -0.342 RESID 63 (K): N 117.322 117.322 117.187 0.135 RESID 63 (K): HA 3.975 3.975 3.861 0.114 RESID 63 (K): CA 59.638 59.638 59.553 0.085 RESID 63 (K): CB 32.046 32.046 31.958 0.088 RESID 63 (K): H 7.605 7.605 8.109 -0.504 RESID 64 (D): N 120.944 120.944 117.595 3.349 RESID 64 (D): HA 4.364 4.364 4.419 -0.055 RESID 64 (D): CA 57.495 57.495 56.270 1.225 RESID 64 (D): CB 40.504 40.504 40.775 -0.271 RESID 64 (D): H 7.488 7.488 8.003 -0.515 RESID 65 (A): N 122.197 122.197 119.959 2.238 RESID 65 (A): HA 2.353 2.353 2.891 -0.538 RESID 65 (A): CA 54.483 54.483 53.826 0.657 RESID 65 (A): CB 19.852 19.852 18.997 0.855 RESID 65 (A): H 7.806 7.806 6.976 0.830 RESID 66 (A): N 118.722 118.722 119.622 -0.900 RESID 66 (A): HA 3.859 3.859 4.107 -0.248 RESID 66 (A): CA 55.381 55.381 53.910 1.472 RESID 66 (A): CB 17.814 17.814 18.592 -0.778 RESID 66 (A): H 8.247 8.247 7.829 0.418 RESID 67 (R): N 116.529 116.529 115.310 1.219 RESID 67 (R): HA 4.106 4.106 4.343 -0.237 RESID 67 (R): CA 58.934 58.934 56.522 2.412 RESID 67 (R): CB 30.152 30.152 30.122 0.030 RESID 67 (R): H 7.803 7.803 7.709 0.094 RESID 68 (D): N 116.394 116.394 118.855 -2.461 RESID 68 (D): HA 4.732 4.732 4.736 -0.004 RESID 68 (D): CB 42.683 42.683 43.069 -0.386 RESID 68 (D): H 7.800 7.800 7.974 -0.174 RESID 69 (M): N 111.832 111.832 117.129 -5.297 RESID 69 (M): HA 4.902 4.902 4.382 0.520 RESID 69 (M): CA 53.703 53.703 54.902 -1.199 RESID 69 (M): CB 32.130 32.130 32.054 0.076 RESID 69 (M): H 8.203 8.203 8.012 0.191 RESID 70 (N): N 116.507 116.507 117.379 -0.872 RESID 70 (N): HA 4.459 4.459 4.499 -0.040 RESID 70 (N): CA 56.973 56.973 54.192 2.781 RESID 70 (N): CB 38.772 38.772 38.836 -0.064 RESID 70 (N): H 7.724 7.724 7.616 0.108 RESID 71 (G): N 117.038 117.038 113.765 3.273 RESID 71 (G): CA 45.945 45.945 45.822 0.123 RESID 71 (G): H 9.065 9.065 8.393 0.672 RESID 72 (K): N 120.950 120.950 120.548 0.402 RESID 72 (K): HA 4.435 4.435 4.561 -0.126 RESID 72 (K): CA 55.424 55.424 54.748 0.675 RESID 72 (K): CB 33.056 33.056 33.697 -0.640 RESID 72 (K): H 7.949 7.949 7.570 0.379 RESID 73 (S): N 112.847 112.847 113.106 -0.259 RESID 73 (S): HA 5.076 5.076 5.025 0.051 RESID 73 (S): CA 57.821 57.821 56.488 1.333 RESID 73 (S): CB 64.481 64.481 64.726 -0.245 RESID 73 (S): H 8.078 8.078 8.347 -0.269 RESID 74 (L): N 127.515 127.515 124.575 2.940 RESID 74 (L): HA 4.591 4.591 4.606 -0.015 RESID 74 (L): CA 54.810 54.810 56.295 -1.485 RESID 74 (L): CB 44.722 44.722 43.063 1.659 RESID 74 (L): H 9.069 9.069 8.425 0.644 RESID 75 (D): N 128.803 128.803 115.090 13.713 RESID 75 (D): HA 4.341 4.341 4.732 -0.391 RESID 75 (D): CA 55.686 55.686 54.035 1.651 RESID 75 (D): CB 39.429 39.429 42.915 -3.486 RESID 75 (D): H 9.565 9.565 8.298 1.267 RESID 76 (G): N 101.959 101.959 106.845 -4.886 RESID 76 (G): CA 45.659 45.659 45.682 -0.023 RESID 76 (G): H 8.447 8.447 7.666 0.781 RESID 77 (K): N 120.026 120.026 120.552 -0.526 RESID 77 (K): HA 4.712 4.712 4.691 0.021 RESID 77 (K): CB 34.902 34.902 34.163 0.740 RESID 77 (K): H 7.417 7.417 7.899 -0.482 RESID 78 (A): N 125.190 125.190 127.133 -1.943 RESID 78 (A): HA 4.537 4.537 4.919 -0.382 RESID 78 (A): CA 51.602 51.602 51.675 -0.073 RESID 78 (A): CB 18.228 18.228 19.526 -1.298 RESID 78 (A): H 8.304 8.304 8.674 -0.370 RESID 79 (I): N 119.566 119.566 116.642 2.924 RESID 79 (I): HA 4.843 4.843 5.257 -0.414 RESID 79 (I): CA 60.777 60.777 58.671 2.106 RESID 79 (I): CB 40.554 40.554 41.777 -1.223 RESID 79 (I): H 8.293 8.293 8.812 -0.519 RESID 80 (K): N 123.948 123.948 121.152 2.796 RESID 80 (K): HA 5.003 5.003 5.113 -0.110 RESID 80 (K): CA 54.328 54.328 54.373 -0.045 RESID 80 (K): CB 34.970 34.970 36.267 -1.297 RESID 80 (K): H 8.552 8.552 8.762 -0.210 RESID 81 (V): N 123.950 123.950 124.746 -0.796 RESID 81 (V): HA 5.300 5.300 5.246 0.054 RESID 81 (V): CA 61.023 61.023 60.985 0.038 RESID 81 (V): CB 34.701 34.701 34.383 0.318 RESID 81 (V): H 8.753 8.753 8.548 0.205 RESID 82 (E): N 123.264 123.264 124.445 -1.181 RESID 82 (E): HA 4.753 4.753 4.674 0.079 RESID 82 (E): CB 34.973 34.973 33.820 1.153 RESID 82 (E): H 9.060 9.060 8.355 0.705 RESID 83 (Q): N 121.972 121.972 122.005 -0.033 RESID 83 (Q): HA 4.338 4.338 4.590 -0.252 RESID 83 (Q): CA 57.364 57.364 56.370 0.994 RESID 83 (Q): CB 28.986 28.986 29.034 -0.048 RESID 83 (Q): H 8.790 8.790 8.562 0.228 RESID 84 (A): N 129.351 129.351 129.090 0.261 RESID 84 (A): HA 5.276 5.276 4.629 0.647 RESID 84 (A): CA 52.862 52.862 52.124 0.738 RESID 84 (A): CB 19.761 19.761 20.524 -0.763 RESID 84 (A): H 9.051 9.051 8.616 0.435 RESID 85 (T): HA 4.767 4.767 4.533 0.234 RESID 85 (T): CB 70.557 70.557 71.155 -0.598 RESID 86 (K): N 120.733 120.733 122.142 -1.409 RESID 86 (K): HA 4.460 4.460 4.289 0.171 RESID 86 (K): CB 32.313 32.313 31.883 0.430 RESID 86 (K): H 8.517 8.517 8.453 0.064 RESID 87 (P): HA 4.433 4.433 4.449 -0.016 RESID 87 (P): CA 63.096 63.096 62.447 0.649 RESID 87 (P): CB 32.118 32.118 32.282 -0.164 RESID 88 (S): N 117.293 117.293 114.485 2.808 RESID 88 (S): HA 4.262 4.262 4.309 -0.047 RESID 88 (S): CA 59.204 59.204 59.772 -0.568 RESID 88 (S): CB 63.891 63.891 63.222 0.668 RESID 88 (S): H 8.508 8.508 8.457 0.051 RESID 89 (F): N 120.710 120.710 116.605 4.105 RESID 89 (F): HA 4.643 4.643 5.063 -0.420 RESID 89 (F): CA 57.469 57.469 56.652 0.817 RESID 89 (F): CB 39.240 39.240 38.662 0.578 RESID 89 (F): H 7.930 7.930 7.859 0.071 RESID 90 (E): N 121.794 121.794 119.913 1.881 RESID 90 (E): HA 4.287 4.287 4.488 -0.201 RESID 90 (E): CA 56.701 56.701 55.642 1.059 RESID 90 (E): CB 30.383 30.383 32.667 -2.284 RESID 90 (E): H 8.099 8.099 7.505 0.595 RESID 91 (S): N 116.607 116.607 117.337 -0.730 RESID 91 (S): HA 4.419 4.419 4.701 -0.282 RESID 91 (S): CA 59.090 59.090 57.080 2.010 RESID 91 (S): CB 64.011 64.011 64.381 -0.370 RESID 91 (S): H 8.194 8.194 8.252 -0.058 RESID 92 (G): N 110.531 110.531 111.140 -0.609 RESID 92 (G): CA 45.493 45.493 45.837 -0.344 RESID 92 (G): H 8.395 8.395 8.732 -0.337 RESID 93 (R): N 120.515 120.515 119.000 1.515 RESID 93 (R): HA 4.398 4.398 4.531 -0.133 RESID 93 (R): CA 56.203 56.203 54.951 1.252 RESID 93 (R): CB 31.056 31.056 31.437 -0.381 RESID 93 (R): H 8.046 8.046 8.112 -0.066 RESID 94 (R): N 123.050 123.050 118.584 4.466 RESID 94 (R): HA 4.408 4.408 4.010 0.398 RESID 94 (R): CB 31.051 31.051 27.796 3.255 RESID 94 (R): H 8.403 8.403 9.123 -0.720 N HA C CA CB H RESID 3 (E): 1.167 0.124 ----- -0.506 0.825 0.612 RESID 4 (A): -1.343 -0.319 ----- 2.395 -1.066 0.164 RESID 5 (D): -4.531 0.081 ----- ----- 0.338 0.065 RESID 7 (P): ----- 0.373 ----- 0.069 0.353 ----- RESID 8 (G): -1.725 ----- ----- 0.427 ----- 0.495 RESID 9 (K): -1.803 -0.209 ----- 0.564 0.813 0.053 RESID 10 (L): 0.677 -0.326 ----- 0.335 -1.028 0.400 RESID 11 (F): -0.438 -0.373 ----- 1.292 -0.853 0.030 RESID 12 (I): 0.324 0.100 ----- ----- 2.284 -0.139 RESID 13 (G): 0.438 ----- ----- 0.235 ----- 1.412 RESID 14 (G): -4.695 ----- ----- 0.966 ----- -0.579 RESID 15 (L): -4.231 -0.150 ----- -0.137 0.819 -0.213 RESID 16 (N): 2.753 -0.139 ----- ----- -1.300 0.870 RESID 17 (T): 10.303 -0.281 ----- 1.712 -0.079 0.239 RESID 18 (E): -1.447 -0.116 ----- 0.700 -0.163 0.330 RESID 19 (T): 1.497 -0.093 ----- 1.553 -0.870 -0.311 RESID 20 (N): 4.817 0.048 ----- -1.081 -0.757 -0.216 RESID 21 (E): -2.990 -0.318 ----- 1.765 -0.705 1.503 RESID 22 (K): -0.634 0.055 ----- 0.030 -0.203 -0.434 RESID 23 (A): 3.024 0.041 ----- 0.699 0.731 0.307 RESID 24 (L): -2.568 -0.147 ----- 0.939 0.117 0.483 RESID 25 (E): 0.834 -0.285 ----- 1.159 0.241 -0.214 RESID 26 (A): 0.567 -0.049 ----- 0.714 -0.519 0.486 RESID 27 (V): -0.540 -0.035 ----- 0.913 -0.142 0.413 RESID 28 (F): -3.163 -0.450 ----- 2.564 -1.210 0.718 RESID 29 (G): 1.087 ----- ----- 0.749 ----- 0.655 RESID 30 (K): -1.462 0.042 ----- 0.386 0.300 -0.729 RESID 31 (Y): -1.068 -0.483 ----- 1.607 -1.786 0.204 RESID 32 (G): -0.758 ----- ----- -0.737 ----- -0.014 RESID 33 (R): -3.695 -0.219 ----- 2.424 -0.476 0.054 RESID 34 (I): 2.256 0.078 ----- -1.774 1.369 0.390 RESID 35 (V): 0.562 -0.028 ----- 0.210 -0.195 0.024 RESID 36 (E): -0.563 0.024 ----- 1.019 1.117 -0.470 RESID 37 (V): 3.056 0.013 ----- 0.992 -1.003 0.069 RESID 38 (L): 3.841 -0.052 ----- -0.273 -1.313 0.038 RESID 39 (L): 5.302 -0.098 ----- -0.394 -0.488 0.665 RESID 40 (M): 0.988 -0.143 ----- 1.391 -2.747 -0.393 RESID 41 (K): 0.734 0.347 ----- 0.002 1.232 0.144 RESID 42 (D): 3.206 0.146 ----- ----- 0.783 0.045 RESID 43 (R): 3.470 -0.127 ----- 1.523 -0.468 0.345 RESID 44 (E): -0.086 -0.046 ----- 1.502 -1.073 -0.342 RESID 45 (T): -2.085 -0.031 ----- 0.545 0.889 0.379 RESID 46 (N): 0.620 0.083 ----- -0.017 1.686 0.352 RESID 47 (K): -0.345 0.218 ----- -1.734 0.468 0.024 RESID 48 (S): 6.156 -0.329 ----- 1.886 -0.266 0.575 RESID 49 (R): -0.878 0.060 ----- 0.615 1.543 0.371 RESID 50 (G): -0.309 ----- ----- 0.164 ----- 1.008 RESID 51 (F): -3.081 -0.316 ----- 1.099 -0.230 -0.242 RESID 52 (A): 0.535 -0.005 ----- -1.364 3.571 1.206 RESID 53 (F): -1.343 -0.069 ----- -0.478 -1.608 0.755 RESID 54 (V): 4.993 -0.000 ----- ----- -0.427 0.192 RESID 55 (T): -2.471 -0.103 ----- 0.263 -0.258 -0.018 RESID 56 (F): 3.187 -0.161 ----- 2.081 -0.002 -0.414 RESID 57 (E): 1.282 -0.263 ----- 1.508 0.179 -0.498 RESID 58 (S): -0.095 0.494 ----- -1.416 0.050 1.555 RESID 59 (P): ----- -0.496 ----- 1.361 0.478 ----- RESID 60 (A): -0.441 -0.352 ----- 2.361 -1.317 0.157 RESID 61 (D): 2.560 -0.239 ----- 0.759 0.110 -1.259 RESID 62 (A): -3.289 0.697 ----- 0.159 0.841 -0.342 RESID 63 (K): 0.135 0.114 ----- 0.085 0.088 -0.504 RESID 64 (D): 3.349 -0.055 ----- 1.225 -0.271 -0.515 RESID 65 (A): 2.238 -0.538 ----- 0.657 0.855 0.830 RESID 66 (A): -0.900 -0.248 ----- 1.472 -0.778 0.418 RESID 67 (R): 1.219 -0.237 ----- 2.412 0.030 0.094 RESID 68 (D): -2.461 -0.004 ----- ----- -0.386 -0.174 RESID 69 (M): -5.297 0.520 ----- -1.199 0.076 0.191 RESID 70 (N): -0.872 -0.040 ----- 2.781 -0.064 0.108 RESID 71 (G): 3.273 ----- ----- 0.123 ----- 0.672 RESID 72 (K): 0.402 -0.126 ----- 0.675 -0.640 0.379 RESID 73 (S): -0.259 0.051 ----- 1.333 -0.245 -0.269 RESID 74 (L): 2.940 -0.015 ----- -1.485 1.659 0.644 RESID 75 (D): 13.713 -0.391 ----- 1.651 -3.486 1.267 RESID 76 (G): -4.886 ----- ----- -0.023 ----- 0.781 RESID 77 (K): -0.526 0.021 ----- ----- 0.740 -0.482 RESID 78 (A): -1.943 -0.382 ----- -0.073 -1.298 -0.370 RESID 79 (I): 2.924 -0.414 ----- 2.106 -1.223 -0.519 RESID 80 (K): 2.796 -0.110 ----- -0.045 -1.297 -0.210 RESID 81 (V): -0.796 0.054 ----- 0.038 0.318 0.205 RESID 82 (E): -1.181 0.079 ----- ----- 1.153 0.705 RESID 83 (Q): -0.033 -0.252 ----- 0.994 -0.048 0.228 RESID 84 (A): 0.261 0.647 ----- 0.738 -0.763 0.435 RESID 85 (T): ----- 0.234 ----- ----- -0.598 ----- RESID 86 (K): -1.409 0.171 ----- ----- 0.430 0.064 RESID 87 (P): ----- -0.016 ----- 0.649 -0.164 ----- RESID 88 (S): 2.808 -0.047 ----- -0.568 0.668 0.051 RESID 89 (F): 4.105 -0.420 ----- 0.817 0.578 0.071 RESID 90 (E): 1.881 -0.201 ----- 1.059 -2.284 0.595 RESID 91 (S): -0.730 -0.282 ----- 2.010 -0.370 -0.058 RESID 92 (G): -0.609 ----- ----- -0.344 ----- -0.337 RESID 93 (R): 1.515 -0.133 ----- 1.252 -0.381 -0.066 RESID 94 (R): 4.466 0.398 ----- ----- 3.255 -0.720 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 88 Average Difference: -0.471 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 100 Average Difference: 0.012 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 81 Average Difference: -0.640 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 83 Average Difference: 0.061 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 88 Average Difference: -0.160 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 126.466 -5.755 RESID 2 (V): HA 4.240 4.240 4.339 -0.099 RESID 2 (V): CA 61.832 61.832 62.077 -0.245 RESID 2 (V): CB 33.321 33.321 33.158 0.163 RESID 2 (V): H 8.063 8.063 8.349 -0.286 RESID 3 (E): N 124.381 124.381 127.227 -2.846 RESID 3 (E): HA 4.432 4.432 4.733 -0.301 RESID 3 (E): CA 55.660 55.660 55.662 -0.002 RESID 3 (E): CB 31.558 31.558 31.414 0.144 RESID 3 (E): H 8.589 8.589 8.621 -0.032 RESID 4 (A): N 124.910 124.910 126.814 -1.904 RESID 4 (A): HA 4.284 4.284 4.726 -0.442 RESID 4 (A): CA 53.537 53.537 51.608 1.929 RESID 4 (A): CB 19.535 19.535 20.869 -1.333 RESID 4 (A): H 8.442 8.442 8.383 0.059 RESID 5 (D): N 119.622 119.622 123.132 -3.510 RESID 5 (D): HA 4.643 4.643 4.590 0.053 RESID 5 (D): CB 42.674 42.674 42.515 0.159 RESID 5 (D): H 8.363 8.363 8.238 0.125 RESID 7 (P): HA 4.651 4.651 4.250 0.401 RESID 7 (P): CA 64.065 64.065 63.960 0.105 RESID 7 (P): CB 31.924 31.924 31.806 0.118 RESID 8 (G): N 110.020 110.020 110.083 -0.063 RESID 8 (G): CA 45.373 45.373 45.174 0.199 RESID 8 (G): H 8.879 8.879 8.586 0.293 RESID 9 (K): N 121.894 121.894 124.241 -2.347 RESID 9 (K): HA 5.137 5.137 5.218 -0.081 RESID 9 (K): CA 56.028 56.028 56.095 -0.067 RESID 9 (K): CB 35.188 35.188 33.933 1.255 RESID 9 (K): H 8.011 8.011 7.679 0.332 RESID 10 (L): N 127.289 127.289 126.246 1.043 RESID 10 (L): HA 4.980 4.980 5.264 -0.284 RESID 10 (L): CA 53.494 53.494 53.089 0.405 RESID 10 (L): CB 44.494 44.494 46.061 -1.567 RESID 10 (L): H 9.536 9.536 9.081 0.455 RESID 11 (F): N 123.068 123.068 123.172 -0.104 RESID 11 (F): HA 4.418 4.418 4.772 -0.354 RESID 11 (F): CA 57.168 57.168 55.764 1.404 RESID 11 (F): CB 41.206 41.206 42.511 -1.305 RESID 11 (F): H 9.386 9.386 9.321 0.065 RESID 12 (I): N 127.476 127.476 126.709 0.767 RESID 12 (I): HA 4.813 4.813 4.744 0.069 RESID 12 (I): CB 38.791 38.791 37.076 1.715 RESID 12 (I): H 7.949 7.949 8.093 -0.144 RESID 13 (G): N 110.661 110.661 110.894 -0.233 RESID 13 (G): CA 43.750 43.750 43.286 0.464 RESID 13 (G): H 8.939 8.939 7.645 1.294 RESID 14 (G): N 107.213 107.213 111.335 -4.122 RESID 14 (G): CA 45.776 45.776 44.816 0.960 RESID 14 (G): H 8.126 8.126 8.640 -0.514 RESID 15 (L): N 115.288 115.288 120.030 -4.742 RESID 15 (L): HA 4.057 4.057 4.146 -0.089 RESID 15 (L): CA 54.639 54.639 54.956 -0.317 RESID 15 (L): CB 43.295 43.295 42.371 0.923 RESID 15 (L): H 7.621 7.621 7.806 -0.185 RESID 16 (N): N 120.674 120.674 118.868 1.806 RESID 16 (N): HA 4.573 4.573 4.633 -0.060 RESID 16 (N): CB 38.631 38.631 40.142 -1.511 RESID 16 (N): H 9.597 9.597 8.494 1.103 RESID 17 (T): N 122.538 122.538 113.669 8.869 RESID 17 (T): HA 3.900 3.900 4.156 -0.256 RESID 17 (T): CA 65.542 65.542 64.004 1.538 RESID 17 (T): CB 68.594 68.594 68.534 0.060 RESID 17 (T): H 8.807 8.807 8.680 0.127 RESID 18 (E): N 118.149 118.149 118.430 -0.281 RESID 18 (E): HA 4.361 4.361 4.576 -0.215 RESID 18 (E): CA 56.413 56.413 55.162 1.251 RESID 18 (E): CB 29.914 29.914 29.972 -0.058 RESID 18 (E): H 8.757 8.757 8.288 0.469 RESID 19 (T): N 119.146 119.146 118.103 1.043 RESID 19 (T): HA 4.088 4.088 4.218 -0.130 RESID 19 (T): CA 64.959 64.959 64.292 0.667 RESID 19 (T): CB 68.536 68.536 69.632 -1.096 RESID 19 (T): H 7.627 7.627 7.699 -0.072 RESID 20 (N): N 126.361 126.361 122.174 4.187 RESID 20 (N): HA 4.916 4.916 4.921 -0.005 RESID 20 (N): CA 50.998 50.998 51.897 -0.899 RESID 20 (N): CB 40.354 40.354 41.351 -0.997 RESID 20 (N): H 8.076 8.076 8.292 -0.216 RESID 21 (E): N 118.317 118.317 121.327 -3.010 RESID 21 (E): HA 3.721 3.721 4.050 -0.329 RESID 21 (E): CA 61.820 61.820 60.082 1.738 RESID 21 (E): CB 28.871 28.871 29.435 -0.564 RESID 21 (E): H 10.233 10.233 8.710 1.523 RESID 22 (K): N 118.930 118.930 118.755 0.175 RESID 22 (K): HA 4.164 4.164 4.107 0.057 RESID 22 (K): CA 58.795 58.795 58.843 -0.048 RESID 22 (K): CB 31.727 31.727 32.133 -0.406 RESID 22 (K): H 7.920 7.920 8.414 -0.494 RESID 23 (A): N 123.201 123.201 120.372 2.829 RESID 23 (A): HA 4.323 4.323 4.333 -0.010 RESID 23 (A): CA 55.021 55.021 54.170 0.851 RESID 23 (A): CB 19.024 19.024 18.700 0.324 RESID 23 (A): H 7.915 7.915 7.502 0.413 RESID 24 (L): N 116.213 116.213 119.009 -2.796 RESID 24 (L): HA 4.167 4.167 4.408 -0.241 RESID 24 (L): CA 58.095 58.095 57.208 0.887 RESID 24 (L): CB 42.458 42.458 42.623 -0.165 RESID 24 (L): H 7.760 7.760 7.592 0.168 RESID 25 (E): N 119.637 119.637 118.837 0.800 RESID 25 (E): HA 3.763 3.763 4.078 -0.315 RESID 25 (E): CA 60.215 60.215 58.947 1.268 RESID 25 (E): CB 29.849 29.849 29.764 0.085 RESID 25 (E): H 8.545 8.545 8.672 -0.127 RESID 26 (A): N 121.001 121.001 120.940 0.061 RESID 26 (A): HA 4.198 4.198 4.214 -0.016 RESID 26 (A): CA 55.081 55.081 54.288 0.793 RESID 26 (A): CB 18.419 18.419 18.811 -0.392 RESID 26 (A): H 7.975 7.975 7.619 0.356 RESID 27 (V): N 115.732 115.732 116.122 -0.390 RESID 27 (V): HA 3.943 3.943 3.793 0.150 RESID 27 (V): CA 65.247 65.247 64.028 1.218 RESID 27 (V): CB 32.754 32.754 32.572 0.182 RESID 27 (V): H 7.817 7.817 7.567 0.250 RESID 28 (F): N 115.329 115.329 117.792 -2.463 RESID 28 (F): HA 4.642 4.642 5.002 -0.360 RESID 28 (F): CA 62.702 62.702 59.414 3.288 RESID 28 (F): CB 38.284 38.284 39.301 -1.017 RESID 28 (F): H 8.607 8.607 7.744 0.863 RESID 29 (G): N 108.306 108.306 107.218 1.088 RESID 29 (G): CA 46.405 46.405 45.610 0.795 RESID 29 (G): H 8.425 8.425 7.785 0.640 RESID 30 (K): N 117.374 117.374 118.924 -1.550 RESID 30 (K): HA 4.096 4.096 4.051 0.045 RESID 30 (K): CA 57.893 57.893 57.545 0.348 RESID 30 (K): CB 31.996 31.996 31.787 0.209 RESID 30 (K): H 6.970 6.970 7.626 -0.656 RESID 31 (Y): N 115.689 115.689 116.859 -1.170 RESID 31 (Y): HA 4.295 4.295 4.790 -0.495 RESID 31 (Y): CA 59.813 59.813 58.520 1.293 RESID 31 (Y): CB 38.793 38.793 40.776 -1.983 RESID 31 (Y): H 7.741 7.741 7.561 0.180 RESID 32 (G): N 104.475 104.475 104.537 -0.062 RESID 32 (G): CA 44.596 44.596 45.445 -0.849 RESID 32 (G): H 7.401 7.401 7.497 -0.096 RESID 33 (R): N 116.936 116.936 121.103 -4.167 RESID 33 (R): HA 4.282 4.282 4.395 -0.113 RESID 33 (R): CA 57.903 57.903 55.962 1.941 RESID 33 (R): CB 30.754 30.754 31.068 -0.314 RESID 33 (R): H 8.286 8.286 8.566 -0.280 RESID 34 (I): N 128.703 128.703 126.584 2.119 RESID 34 (I): HA 4.028 4.028 3.944 0.084 RESID 34 (I): CA 60.851 60.851 62.627 -1.776 RESID 34 (I): CB 39.937 39.937 38.563 1.374 RESID 34 (I): H 8.797 8.797 8.459 0.338 RESID 35 (V): N 122.207 122.207 123.512 -1.305 RESID 35 (V): HA 4.277 4.277 4.295 -0.018 RESID 35 (V): CA 62.388 62.388 62.704 -0.316 RESID 35 (V): CB 33.054 33.054 32.929 0.125 RESID 35 (V): H 8.859 8.859 8.889 -0.030 RESID 36 (E): N 118.922 118.922 118.905 0.017 RESID 36 (E): HA 4.535 4.535 4.544 -0.009 RESID 36 (E): CA 56.844 56.844 56.097 0.747 RESID 36 (E): CB 34.132 34.132 32.979 1.153 RESID 36 (E): H 7.228 7.228 7.682 -0.454 RESID 37 (V): N 126.068 126.068 123.199 2.869 RESID 37 (V): HA 4.420 4.420 4.362 0.058 RESID 37 (V): CA 62.410 62.410 60.961 1.449 RESID 37 (V): CB 33.908 33.908 35.100 -1.192 RESID 37 (V): H 8.607 8.607 8.565 0.042 RESID 38 (L): N 129.638 129.638 125.430 4.208 RESID 38 (L): HA 4.792 4.792 4.790 0.002 RESID 38 (L): CA 53.395 53.395 54.047 -0.652 RESID 38 (L): CB 44.538 44.538 45.677 -1.139 RESID 38 (L): H 9.052 9.052 8.950 0.102 RESID 39 (L): N 128.599 128.599 123.814 4.785 RESID 39 (L): HA 4.400 4.400 4.549 -0.149 RESID 39 (L): CA 53.997 53.997 54.453 -0.456 RESID 39 (L): CB 44.232 44.232 45.026 -0.794 RESID 39 (L): H 9.030 9.030 8.382 0.648 RESID 40 (M): N 125.937 125.937 125.120 0.817 RESID 40 (M): HA 4.595 4.595 4.718 -0.123 RESID 40 (M): CA 54.617 54.617 53.151 1.466 RESID 40 (M): CB 29.778 29.778 32.471 -2.693 RESID 40 (M): H 7.848 7.848 8.142 -0.294 RESID 41 (K): N 122.049 122.049 120.285 1.764 RESID 41 (K): HA 4.911 4.911 4.875 0.036 RESID 41 (K): CA 54.708 54.708 54.597 0.111 RESID 41 (K): CB 36.342 36.342 35.650 0.692 RESID 41 (K): H 8.444 8.444 8.271 0.173 RESID 42 (D): N 123.896 123.896 121.759 2.137 RESID 42 (D): HA 4.685 4.685 4.552 0.133 RESID 42 (D): CB 43.050 43.050 43.045 0.005 RESID 42 (D): H 8.864 8.864 8.851 0.013 RESID 43 (R): N 126.892 126.892 120.210 6.682 RESID 43 (R): HA 4.155 4.155 4.473 -0.318 RESID 43 (R): CA 58.790 58.790 57.134 1.656 RESID 43 (R): CB 30.330 30.330 30.901 -0.571 RESID 43 (R): H 8.983 8.983 8.546 0.437 RESID 44 (E): N 117.468 117.468 120.172 -2.704 RESID 44 (E): HA 4.371 4.371 4.479 -0.108 RESID 44 (E): CA 58.683 58.683 57.566 1.117 RESID 44 (E): CB 30.160 30.160 30.252 -0.092 RESID 44 (E): H 8.687 8.687 9.155 -0.468 RESID 45 (T): N 107.088 107.088 108.361 -1.273 RESID 45 (T): HA 4.447 4.447 4.493 -0.046 RESID 45 (T): CA 61.838 61.838 60.855 0.983 RESID 45 (T): CB 71.163 71.163 69.868 1.295 RESID 45 (T): H 8.172 8.172 7.476 0.696 RESID 46 (N): N 117.525 117.525 117.987 -0.462 RESID 46 (N): HA 4.496 4.496 4.559 -0.063 RESID 46 (N): CA 55.027 55.027 54.824 0.203 RESID 46 (N): CB 38.541 38.541 37.709 0.832 RESID 46 (N): H 8.389 8.389 8.527 -0.138 RESID 47 (K): N 117.695 117.695 118.791 -1.096 RESID 47 (K): HA 4.457 4.457 4.434 0.023 RESID 47 (K): CA 55.547 55.547 54.886 0.661 RESID 47 (K): CB 34.068 34.068 33.401 0.667 RESID 47 (K): H 7.649 7.649 7.528 0.121 RESID 48 (S): N 116.260 116.260 118.229 -1.969 RESID 48 (S): HA 4.384 4.384 4.447 -0.063 RESID 48 (S): CA 58.462 58.462 59.597 -1.135 RESID 48 (S): CB 64.621 64.621 63.459 1.162 RESID 48 (S): H 8.787 8.787 8.293 0.494 RESID 49 (R): N 124.026 124.026 124.192 -0.166 RESID 49 (R): HA 4.459 4.459 4.301 0.158 RESID 49 (R): CA 56.741 56.741 56.097 0.644 RESID 49 (R): CB 31.900 31.900 30.192 1.708 RESID 49 (R): H 9.079 9.079 8.703 0.376 RESID 50 (G): N 106.539 106.539 106.129 0.410 RESID 50 (G): CA 45.848 45.848 45.474 0.374 RESID 50 (G): H 9.178 9.178 8.436 0.742 RESID 51 (F): N 112.056 112.056 115.639 -3.583 RESID 51 (F): HA 5.296 5.296 5.667 -0.371 RESID 51 (F): CA 55.113 55.113 54.166 0.947 RESID 51 (F): CB 41.402 41.402 41.764 -0.362 RESID 51 (F): H 7.004 7.004 7.260 -0.256 RESID 52 (A): N 120.974 120.974 120.337 0.637 RESID 52 (A): HA 4.839 4.839 4.899 -0.060 RESID 52 (A): CA 49.666 49.666 51.150 -1.484 RESID 52 (A): CB 25.592 25.592 22.058 3.534 RESID 52 (A): H 8.832 8.832 7.882 0.950 RESID 53 (F): N 113.680 113.680 114.923 -1.243 RESID 53 (F): HA 5.673 5.673 5.610 0.063 RESID 53 (F): CA 56.140 56.140 56.972 -0.832 RESID 53 (F): CB 42.661 42.661 44.274 -1.613 RESID 53 (F): H 8.710 8.710 8.048 0.662 RESID 54 (V): N 124.889 124.889 119.668 5.221 RESID 54 (V): HA 4.680 4.680 4.693 -0.013 RESID 54 (V): CB 35.343 35.343 35.966 -0.623 RESID 54 (V): H 8.800 8.800 8.632 0.168 RESID 55 (T): N 123.052 123.052 125.853 -2.801 RESID 55 (T): HA 5.159 5.159 5.231 -0.072 RESID 55 (T): CA 61.912 61.912 61.389 0.523 RESID 55 (T): CB 69.698 69.698 69.959 -0.261 RESID 55 (T): H 8.943 8.943 9.026 -0.083 RESID 56 (F): N 128.514 128.514 125.977 2.537 RESID 56 (F): HA 4.815 4.815 4.894 -0.079 RESID 56 (F): CA 58.294 58.294 57.089 1.205 RESID 56 (F): CB 40.666 40.666 40.376 0.291 RESID 56 (F): H 8.917 8.917 9.352 -0.435 RESID 57 (E): N 121.809 121.809 121.489 0.320 RESID 57 (E): HA 3.952 3.952 4.193 -0.241 RESID 57 (E): CA 59.502 59.502 58.864 0.638 RESID 57 (E): CB 30.551 30.551 30.422 0.129 RESID 57 (E): H 8.240 8.240 8.856 -0.616 RESID 58 (S): N 112.478 112.478 112.599 -0.121 RESID 58 (S): HA 5.333 5.333 4.991 0.342 RESID 58 (S): CA 53.261 53.261 54.142 -0.881 RESID 58 (S): CB 64.505 64.505 64.764 -0.260 RESID 58 (S): H 9.461 9.461 7.660 1.801 RESID 59 (P): HA 4.148 4.148 4.587 -0.439 RESID 59 (P): CA 65.069 65.069 63.856 1.212 RESID 59 (P): CB 32.402 32.402 31.786 0.616 RESID 60 (A): N 120.882 120.882 121.222 -0.340 RESID 60 (A): HA 4.098 4.098 4.460 -0.362 RESID 60 (A): CA 55.355 55.355 52.947 2.408 RESID 60 (A): CB 18.413 18.413 19.761 -1.347 RESID 60 (A): H 7.957 7.957 7.667 0.290 RESID 61 (D): N 120.196 120.196 120.759 -0.563 RESID 61 (D): HA 4.304 4.304 4.488 -0.184 RESID 61 (D): CA 56.972 56.972 57.107 -0.135 RESID 61 (D): CB 40.288 40.288 40.559 -0.271 RESID 61 (D): H 7.157 7.157 7.700 -0.543 RESID 62 (A): N 119.636 119.636 121.103 -1.467 RESID 62 (A): HA 3.267 3.267 2.573 0.694 RESID 62 (A): CA 54.367 54.367 54.422 -0.055 RESID 62 (A): CB 19.004 19.004 18.127 0.878 RESID 62 (A): H 6.901 6.901 7.283 -0.382 RESID 63 (K): N 117.322 117.322 118.594 -1.272 RESID 63 (K): HA 3.975 3.975 3.908 0.067 RESID 63 (K): CA 59.638 59.638 59.344 0.294 RESID 63 (K): CB 32.046 32.046 32.039 0.007 RESID 63 (K): H 7.605 7.605 7.740 -0.135 RESID 64 (D): N 120.944 120.944 119.258 1.686 RESID 64 (D): HA 4.364 4.364 4.388 -0.024 RESID 64 (D): CA 57.495 57.495 56.343 1.152 RESID 64 (D): CB 40.504 40.504 40.864 -0.360 RESID 64 (D): H 7.488 7.488 7.934 -0.446 RESID 65 (A): N 122.197 122.197 120.303 1.894 RESID 65 (A): HA 2.353 2.353 2.611 -0.258 RESID 65 (A): CA 54.483 54.483 54.167 0.316 RESID 65 (A): CB 19.852 19.852 19.166 0.685 RESID 65 (A): H 7.806 7.806 7.151 0.655 RESID 66 (A): N 118.722 118.722 119.072 -0.350 RESID 66 (A): HA 3.859 3.859 4.087 -0.228 RESID 66 (A): CA 55.381 55.381 53.772 1.609 RESID 66 (A): CB 17.814 17.814 18.623 -0.809 RESID 66 (A): H 8.247 8.247 7.813 0.434 RESID 67 (R): N 116.529 116.529 115.773 0.756 RESID 67 (R): HA 4.106 4.106 4.275 -0.169 RESID 67 (R): CA 58.934 58.934 56.840 2.094 RESID 67 (R): CB 30.152 30.152 30.408 -0.256 RESID 67 (R): H 7.803 7.803 7.587 0.216 RESID 68 (D): N 116.394 116.394 119.218 -2.824 RESID 68 (D): HA 4.732 4.732 4.652 0.080 RESID 68 (D): CB 42.683 42.683 42.805 -0.122 RESID 68 (D): H 7.800 7.800 8.136 -0.336 RESID 69 (M): N 111.832 111.832 117.181 -5.349 RESID 69 (M): HA 4.902 4.902 4.425 0.477 RESID 69 (M): CA 53.703 53.703 54.858 -1.155 RESID 69 (M): CB 32.130 32.130 32.466 -0.336 RESID 69 (M): H 8.203 8.203 8.164 0.039 RESID 70 (N): N 116.507 116.507 118.221 -1.714 RESID 70 (N): HA 4.459 4.459 4.519 -0.060 RESID 70 (N): CA 56.973 56.973 54.764 2.209 RESID 70 (N): CB 38.772 38.772 38.094 0.677 RESID 70 (N): H 7.724 7.724 7.752 -0.028 RESID 71 (G): N 117.038 117.038 114.669 2.369 RESID 71 (G): CA 45.945 45.945 45.158 0.787 RESID 71 (G): H 9.065 9.065 8.868 0.197 RESID 72 (K): N 120.950 120.950 120.594 0.356 RESID 72 (K): HA 4.435 4.435 4.569 -0.134 RESID 72 (K): CA 55.424 55.424 54.793 0.631 RESID 72 (K): CB 33.056 33.056 33.622 -0.566 RESID 72 (K): H 7.949 7.949 7.523 0.426 RESID 73 (S): N 112.847 112.847 113.638 -0.791 RESID 73 (S): HA 5.076 5.076 5.132 -0.056 RESID 73 (S): CA 57.821 57.821 56.773 1.048 RESID 73 (S): CB 64.481 64.481 64.977 -0.496 RESID 73 (S): H 8.078 8.078 8.332 -0.254 RESID 74 (L): N 127.515 127.515 124.640 2.875 RESID 74 (L): HA 4.591 4.591 4.659 -0.068 RESID 74 (L): CA 54.810 54.810 54.748 0.062 RESID 74 (L): CB 44.722 44.722 45.913 -1.191 RESID 74 (L): H 9.069 9.069 8.795 0.274 RESID 75 (D): N 128.803 128.803 123.759 5.044 RESID 75 (D): HA 4.341 4.341 4.224 0.117 RESID 75 (D): CA 55.686 55.686 56.288 -0.602 RESID 75 (D): CB 39.429 39.429 40.851 -1.422 RESID 75 (D): H 9.565 9.565 9.201 0.364 RESID 76 (G): N 101.959 101.959 104.712 -2.753 RESID 76 (G): CA 45.659 45.659 44.994 0.665 RESID 76 (G): H 8.447 8.447 8.194 0.253 RESID 77 (K): N 120.026 120.026 122.318 -2.292 RESID 77 (K): HA 4.712 4.712 4.757 -0.045 RESID 77 (K): CB 34.902 34.902 34.565 0.337 RESID 77 (K): H 7.417 7.417 8.013 -0.596 RESID 78 (A): N 125.190 125.190 126.910 -1.720 RESID 78 (A): HA 4.537 4.537 4.813 -0.276 RESID 78 (A): CA 51.602 51.602 51.978 -0.376 RESID 78 (A): CB 18.228 18.228 19.455 -1.227 RESID 78 (A): H 8.304 8.304 8.653 -0.349 RESID 79 (I): N 119.566 119.566 115.606 3.960 RESID 79 (I): HA 4.843 4.843 5.140 -0.297 RESID 79 (I): CA 60.777 60.777 58.936 1.841 RESID 79 (I): CB 40.554 40.554 42.103 -1.549 RESID 79 (I): H 8.293 8.293 8.669 -0.376 RESID 80 (K): N 123.948 123.948 121.924 2.024 RESID 80 (K): HA 5.003 5.003 5.070 -0.067 RESID 80 (K): CA 54.328 54.328 54.327 0.001 RESID 80 (K): CB 34.970 34.970 36.078 -1.108 RESID 80 (K): H 8.552 8.552 8.817 -0.265 RESID 81 (V): N 123.950 123.950 123.210 0.740 RESID 81 (V): HA 5.300 5.300 5.197 0.103 RESID 81 (V): CA 61.023 61.023 60.591 0.432 RESID 81 (V): CB 34.701 34.701 35.029 -0.328 RESID 81 (V): H 8.753 8.753 8.675 0.078 RESID 82 (E): N 123.264 123.264 124.123 -0.859 RESID 82 (E): HA 4.753 4.753 4.670 0.083 RESID 82 (E): CB 34.973 34.973 33.503 1.470 RESID 82 (E): H 9.060 9.060 8.484 0.576 RESID 83 (Q): N 121.972 121.972 121.805 0.167 RESID 83 (Q): HA 4.338 4.338 4.451 -0.113 RESID 83 (Q): CA 57.364 57.364 56.197 1.167 RESID 83 (Q): CB 28.986 28.986 29.075 -0.089 RESID 83 (Q): H 8.790 8.790 8.549 0.241 RESID 84 (A): N 129.351 129.351 130.829 -1.478 RESID 84 (A): HA 5.276 5.276 4.414 0.862 RESID 84 (A): CA 52.862 52.862 53.011 -0.149 RESID 84 (A): CB 19.761 19.761 20.312 -0.551 RESID 84 (A): H 9.051 9.051 8.158 0.893 RESID 85 (T): HA 4.767 4.767 4.554 0.213 RESID 85 (T): CB 70.557 70.557 70.629 -0.072 RESID 86 (K): N 120.733 120.733 121.102 -0.369 RESID 86 (K): HA 4.460 4.460 4.499 -0.039 RESID 86 (K): CB 32.313 32.313 31.851 0.462 RESID 86 (K): H 8.517 8.517 8.593 -0.076 RESID 87 (P): HA 4.433 4.433 4.557 -0.124 RESID 87 (P): CA 63.096 63.096 62.981 0.115 RESID 87 (P): CB 32.118 32.118 32.319 -0.201 RESID 88 (S): N 117.293 117.293 113.782 3.511 RESID 88 (S): HA 4.262 4.262 4.558 -0.296 RESID 88 (S): CA 59.204 59.204 58.630 0.574 RESID 88 (S): CB 63.891 63.891 64.117 -0.226 RESID 88 (S): H 8.508 8.508 8.564 -0.056 RESID 89 (F): N 120.710 120.710 119.612 1.098 RESID 89 (F): HA 4.643 4.643 4.779 -0.136 RESID 89 (F): CA 57.469 57.469 56.865 0.604 RESID 89 (F): CB 39.240 39.240 38.867 0.373 RESID 89 (F): H 7.930 7.930 8.030 -0.100 RESID 90 (E): N 121.794 121.794 120.675 1.119 RESID 90 (E): HA 4.287 4.287 4.379 -0.092 RESID 90 (E): CA 56.701 56.701 55.831 0.870 RESID 90 (E): CB 30.383 30.383 32.092 -1.709 RESID 90 (E): H 8.099 8.099 7.719 0.380 RESID 91 (S): N 116.607 116.607 116.865 -0.258 RESID 91 (S): HA 4.419 4.419 4.589 -0.170 RESID 91 (S): CA 59.090 59.090 58.005 1.085 RESID 91 (S): CB 64.011 64.011 64.496 -0.485 RESID 91 (S): H 8.194 8.194 8.504 -0.310 RESID 92 (G): N 110.531 110.531 109.791 0.740 RESID 92 (G): CA 45.493 45.493 45.249 0.244 RESID 92 (G): H 8.395 8.395 7.828 0.567 RESID 93 (R): N 120.515 120.515 120.481 0.034 RESID 93 (R): HA 4.398 4.398 4.010 0.388 RESID 93 (R): CA 56.203 56.203 56.705 -0.502 RESID 93 (R): CB 31.056 31.056 29.026 2.030 RESID 93 (R): H 8.046 8.046 8.462 -0.416 RESID 94 (R): N 123.050 123.050 118.184 4.866 RESID 94 (R): HA 4.408 4.408 4.464 -0.056 RESID 94 (R): CB 31.051 31.051 32.690 -1.639 RESID 94 (R): H 8.403 8.403 7.662 0.741 N HA C CA CB H RESID 3 (E): -2.846 -0.301 ----- -0.002 0.144 -0.032 RESID 4 (A): -1.904 -0.442 ----- 1.929 -1.333 0.059 RESID 5 (D): -3.510 0.053 ----- ----- 0.159 0.125 RESID 7 (P): ----- 0.401 ----- 0.105 0.118 ----- RESID 8 (G): -0.063 ----- ----- 0.199 ----- 0.293 RESID 9 (K): -2.347 -0.081 ----- -0.067 1.255 0.332 RESID 10 (L): 1.043 -0.284 ----- 0.405 -1.567 0.455 RESID 11 (F): -0.104 -0.354 ----- 1.404 -1.305 0.065 RESID 12 (I): 0.767 0.069 ----- ----- 1.715 -0.144 RESID 13 (G): -0.233 ----- ----- 0.464 ----- 1.294 RESID 14 (G): -4.122 ----- ----- 0.960 ----- -0.514 RESID 15 (L): -4.742 -0.089 ----- -0.317 0.923 -0.185 RESID 16 (N): 1.806 -0.060 ----- ----- -1.511 1.103 RESID 17 (T): 8.869 -0.256 ----- 1.538 0.060 0.127 RESID 18 (E): -0.281 -0.215 ----- 1.251 -0.058 0.469 RESID 19 (T): 1.043 -0.130 ----- 0.667 -1.096 -0.072 RESID 20 (N): 4.187 -0.005 ----- -0.899 -0.997 -0.216 RESID 21 (E): -3.010 -0.329 ----- 1.738 -0.564 1.523 RESID 22 (K): 0.175 0.057 ----- -0.048 -0.406 -0.494 RESID 23 (A): 2.829 -0.010 ----- 0.851 0.324 0.413 RESID 24 (L): -2.796 -0.241 ----- 0.887 -0.165 0.168 RESID 25 (E): 0.800 -0.315 ----- 1.268 0.085 -0.127 RESID 26 (A): 0.061 -0.016 ----- 0.793 -0.392 0.356 RESID 27 (V): -0.390 0.150 ----- 1.218 0.182 0.250 RESID 28 (F): -2.463 -0.360 ----- 3.288 -1.017 0.863 RESID 29 (G): 1.088 ----- ----- 0.795 ----- 0.640 RESID 30 (K): -1.550 0.045 ----- 0.348 0.209 -0.656 RESID 31 (Y): -1.170 -0.495 ----- 1.293 -1.983 0.180 RESID 32 (G): -0.062 ----- ----- -0.849 ----- -0.096 RESID 33 (R): -4.167 -0.113 ----- 1.941 -0.314 -0.280 RESID 34 (I): 2.119 0.084 ----- -1.776 1.374 0.338 RESID 35 (V): -1.305 -0.018 ----- -0.316 0.125 -0.030 RESID 36 (E): 0.017 -0.009 ----- 0.747 1.153 -0.454 RESID 37 (V): 2.869 0.058 ----- 1.449 -1.192 0.042 RESID 38 (L): 4.208 0.002 ----- -0.652 -1.139 0.102 RESID 39 (L): 4.785 -0.149 ----- -0.456 -0.794 0.648 RESID 40 (M): 0.817 -0.123 ----- 1.466 -2.693 -0.294 RESID 41 (K): 1.764 0.036 ----- 0.111 0.692 0.173 RESID 42 (D): 2.137 0.133 ----- ----- 0.005 0.013 RESID 43 (R): 6.682 -0.318 ----- 1.656 -0.571 0.437 RESID 44 (E): -2.704 -0.108 ----- 1.117 -0.092 -0.468 RESID 45 (T): -1.273 -0.046 ----- 0.983 1.295 0.696 RESID 46 (N): -0.462 -0.063 ----- 0.203 0.832 -0.138 RESID 47 (K): -1.096 0.023 ----- 0.661 0.667 0.121 RESID 48 (S): -1.969 -0.063 ----- -1.135 1.162 0.494 RESID 49 (R): -0.166 0.158 ----- 0.644 1.708 0.376 RESID 50 (G): 0.410 ----- ----- 0.374 ----- 0.742 RESID 51 (F): -3.583 -0.371 ----- 0.947 -0.362 -0.256 RESID 52 (A): 0.637 -0.060 ----- -1.484 3.534 0.950 RESID 53 (F): -1.243 0.063 ----- -0.832 -1.613 0.662 RESID 54 (V): 5.221 -0.013 ----- ----- -0.623 0.168 RESID 55 (T): -2.801 -0.072 ----- 0.523 -0.261 -0.083 RESID 56 (F): 2.537 -0.079 ----- 1.205 0.291 -0.435 RESID 57 (E): 0.320 -0.241 ----- 0.638 0.129 -0.616 RESID 58 (S): -0.121 0.342 ----- -0.881 -0.260 1.801 RESID 59 (P): ----- -0.439 ----- 1.212 0.616 ----- RESID 60 (A): -0.340 -0.362 ----- 2.408 -1.347 0.290 RESID 61 (D): -0.563 -0.184 ----- -0.135 -0.271 -0.543 RESID 62 (A): -1.467 0.694 ----- -0.055 0.878 -0.382 RESID 63 (K): -1.272 0.067 ----- 0.294 0.007 -0.135 RESID 64 (D): 1.686 -0.024 ----- 1.152 -0.360 -0.446 RESID 65 (A): 1.894 -0.258 ----- 0.316 0.685 0.655 RESID 66 (A): -0.350 -0.228 ----- 1.609 -0.809 0.434 RESID 67 (R): 0.756 -0.169 ----- 2.094 -0.256 0.216 RESID 68 (D): -2.824 0.080 ----- ----- -0.122 -0.336 RESID 69 (M): -5.349 0.477 ----- -1.155 -0.336 0.039 RESID 70 (N): -1.714 -0.060 ----- 2.209 0.677 -0.028 RESID 71 (G): 2.369 ----- ----- 0.787 ----- 0.197 RESID 72 (K): 0.356 -0.134 ----- 0.631 -0.566 0.426 RESID 73 (S): -0.791 -0.056 ----- 1.048 -0.496 -0.254 RESID 74 (L): 2.875 -0.068 ----- 0.062 -1.191 0.274 RESID 75 (D): 5.044 0.117 ----- -0.602 -1.422 0.364 RESID 76 (G): -2.753 ----- ----- 0.665 ----- 0.253 RESID 77 (K): -2.292 -0.045 ----- ----- 0.337 -0.596 RESID 78 (A): -1.720 -0.276 ----- -0.376 -1.227 -0.349 RESID 79 (I): 3.960 -0.297 ----- 1.841 -1.549 -0.376 RESID 80 (K): 2.024 -0.067 ----- 0.001 -1.108 -0.265 RESID 81 (V): 0.740 0.103 ----- 0.432 -0.328 0.078 RESID 82 (E): -0.859 0.083 ----- ----- 1.470 0.576 RESID 83 (Q): 0.167 -0.113 ----- 1.167 -0.089 0.241 RESID 84 (A): -1.478 0.862 ----- -0.149 -0.551 0.893 RESID 85 (T): ----- 0.213 ----- ----- -0.072 ----- RESID 86 (K): -0.369 -0.039 ----- ----- 0.462 -0.076 RESID 87 (P): ----- -0.124 ----- 0.115 -0.201 ----- RESID 88 (S): 3.511 -0.296 ----- 0.574 -0.226 -0.056 RESID 89 (F): 1.098 -0.136 ----- 0.604 0.373 -0.100 RESID 90 (E): 1.119 -0.092 ----- 0.870 -1.709 0.380 RESID 91 (S): -0.258 -0.170 ----- 1.085 -0.485 -0.310 RESID 92 (G): 0.740 ----- ----- 0.244 ----- 0.567 RESID 93 (R): 0.034 0.388 ----- -0.502 2.030 -0.416 RESID 94 (R): 4.866 -0.056 ----- ----- -1.639 0.741 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 88 Average Difference: -0.089 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 100 Average Difference: 0.016 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 81 Average Difference: -0.550 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 83 Average Difference: 0.155 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 88 Average Difference: -0.143 +/- 0.481 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.711 120.711 127.733 -7.022 RESID 2 (V): HA 4.240 4.240 4.348 -0.108 RESID 2 (V): CA 61.832 61.832 62.116 -0.284 RESID 2 (V): CB 33.321 33.321 32.232 1.089 RESID 2 (V): H 8.063 8.063 8.354 -0.291 RESID 3 (E): N 124.381 124.381 128.020 -3.639 RESID 3 (E): HA 4.432 4.432 4.627 -0.195 RESID 3 (E): CA 55.660 55.660 55.378 0.282 RESID 3 (E): CB 31.558 31.558 32.163 -0.605 RESID 3 (E): H 8.589 8.589 8.378 0.211 RESID 4 (A): N 124.910 124.910 127.047 -2.137 RESID 4 (A): HA 4.284 4.284 4.601 -0.317 RESID 4 (A): CA 53.537 53.537 51.310 2.227 RESID 4 (A): CB 19.535 19.535 20.736 -1.201 RESID 4 (A): H 8.442 8.442 8.369 0.073 RESID 5 (D): N 119.622 119.622 124.041 -4.419 RESID 5 (D): HA 4.643 4.643 4.473 0.170 RESID 5 (D): CB 42.674 42.674 42.508 0.166 RESID 5 (D): H 8.363 8.363 8.444 -0.081 RESID 7 (P): HA 4.651 4.651 4.107 0.544 RESID 7 (P): CA 64.065 64.065 63.806 0.259 RESID 7 (P): CB 31.924 31.924 31.895 0.029 RESID 8 (G): N 110.020 110.020 107.879 2.141 RESID 8 (G): CA 45.373 45.373 45.077 0.296 RESID 8 (G): H 8.879 8.879 8.535 0.344 RESID 9 (K): N 121.894 121.894 123.483 -1.589 RESID 9 (K): HA 5.137 5.137 5.474 -0.337 RESID 9 (K): CA 56.028 56.028 55.253 0.775 RESID 9 (K): CB 35.188 35.188 34.516 0.672 RESID 9 (K): H 8.011 8.011 7.470 0.541 RESID 10 (L): N 127.289 127.289 126.486 0.803 RESID 10 (L): HA 4.980 4.980 5.342 -0.362 RESID 10 (L): CA 53.494 53.494 53.133 0.361 RESID 10 (L): CB 44.494 44.494 45.697 -1.204 RESID 10 (L): H 9.536 9.536 9.092 0.444 RESID 11 (F): N 123.068 123.068 123.069 -0.001 RESID 11 (F): HA 4.418 4.418 4.810 -0.392 RESID 11 (F): CA 57.168 57.168 55.742 1.426 RESID 11 (F): CB 41.206 41.206 42.282 -1.077 RESID 11 (F): H 9.386 9.386 9.314 0.072 RESID 12 (I): N 127.476 127.476 126.885 0.591 RESID 12 (I): HA 4.813 4.813 4.704 0.109 RESID 12 (I): CB 38.791 38.791 36.744 2.047 RESID 12 (I): H 7.949 7.949 8.073 -0.124 RESID 13 (G): N 110.661 110.661 110.509 0.152 RESID 13 (G): CA 43.750 43.750 43.453 0.297 RESID 13 (G): H 8.939 8.939 7.561 1.378 RESID 14 (G): N 107.213 107.213 111.969 -4.756 RESID 14 (G): CA 45.776 45.776 44.779 0.997 RESID 14 (G): H 8.126 8.126 8.635 -0.509 RESID 15 (L): N 115.288 115.288 119.515 -4.227 RESID 15 (L): HA 4.057 4.057 4.150 -0.093 RESID 15 (L): CA 54.639 54.639 54.965 -0.326 RESID 15 (L): CB 43.295 43.295 42.240 1.055 RESID 15 (L): H 7.621 7.621 7.853 -0.232 RESID 16 (N): N 120.674 120.674 117.998 2.676 RESID 16 (N): HA 4.573 4.573 4.708 -0.135 RESID 16 (N): CB 38.631 38.631 39.990 -1.359 RESID 16 (N): H 9.597 9.597 8.324 1.273 RESID 17 (T): N 122.538 122.538 112.164 10.374 RESID 17 (T): HA 3.900 3.900 4.144 -0.244 RESID 17 (T): CA 65.542 65.542 64.316 1.226 RESID 17 (T): CB 68.594 68.594 69.100 -0.506 RESID 17 (T): H 8.807 8.807 8.408 0.399 RESID 18 (E): N 118.149 118.149 117.918 0.231 RESID 18 (E): HA 4.361 4.361 4.465 -0.104 RESID 18 (E): CA 56.413 56.413 55.846 0.567 RESID 18 (E): CB 29.914 29.914 29.711 0.203 RESID 18 (E): H 8.757 8.757 8.168 0.589 RESID 19 (T): N 119.146 119.146 119.014 0.132 RESID 19 (T): HA 4.088 4.088 4.258 -0.170 RESID 19 (T): CA 64.959 64.959 63.091 1.868 RESID 19 (T): CB 68.536 68.536 69.592 -1.056 RESID 19 (T): H 7.627 7.627 7.599 0.028 RESID 20 (N): N 126.361 126.361 121.683 4.678 RESID 20 (N): HA 4.916 4.916 4.871 0.045 RESID 20 (N): CA 50.998 50.998 51.982 -0.984 RESID 20 (N): CB 40.354 40.354 41.090 -0.736 RESID 20 (N): H 8.076 8.076 8.492 -0.416 RESID 21 (E): N 118.317 118.317 121.274 -2.957 RESID 21 (E): HA 3.721 3.721 4.035 -0.314 RESID 21 (E): CA 61.820 61.820 60.030 1.790 RESID 21 (E): CB 28.871 28.871 29.588 -0.717 RESID 21 (E): H 10.233 10.233 8.742 1.491 RESID 22 (K): N 118.930 118.930 119.415 -0.485 RESID 22 (K): HA 4.164 4.164 4.121 0.043 RESID 22 (K): CA 58.795 58.795 58.643 0.152 RESID 22 (K): CB 31.727 31.727 31.937 -0.210 RESID 22 (K): H 7.920 7.920 8.362 -0.442 RESID 23 (A): N 123.201 123.201 121.028 2.173 RESID 23 (A): HA 4.323 4.323 4.253 0.070 RESID 23 (A): CA 55.021 55.021 54.503 0.518 RESID 23 (A): CB 19.024 19.024 18.356 0.668 RESID 23 (A): H 7.915 7.915 7.539 0.376 RESID 24 (L): N 116.213 116.213 118.600 -2.387 RESID 24 (L): HA 4.167 4.167 4.324 -0.157 RESID 24 (L): CA 58.095 58.095 57.223 0.872 RESID 24 (L): CB 42.458 42.458 42.321 0.137 RESID 24 (L): H 7.760 7.760 7.275 0.485 RESID 25 (E): N 119.637 119.637 118.735 0.902 RESID 25 (E): HA 3.763 3.763 4.063 -0.300 RESID 25 (E): CA 60.215 60.215 59.011 1.204 RESID 25 (E): CB 29.849 29.849 29.662 0.187 RESID 25 (E): H 8.545 8.545 8.687 -0.142 RESID 26 (A): N 121.001 121.001 120.407 0.594 RESID 26 (A): HA 4.198 4.198 4.258 -0.060 RESID 26 (A): CA 55.081 55.081 54.330 0.751 RESID 26 (A): CB 18.419 18.419 18.943 -0.524 RESID 26 (A): H 7.975 7.975 7.498 0.477 RESID 27 (V): N 115.732 115.732 116.215 -0.483 RESID 27 (V): HA 3.943 3.943 3.981 -0.038 RESID 27 (V): CA 65.247 65.247 64.318 0.929 RESID 27 (V): CB 32.754 32.754 32.928 -0.174 RESID 27 (V): H 7.817 7.817 7.502 0.315 RESID 28 (F): N 115.329 115.329 117.922 -2.593 RESID 28 (F): HA 4.642 4.642 4.969 -0.327 RESID 28 (F): CA 62.702 62.702 59.582 3.120 RESID 28 (F): CB 38.284 38.284 39.438 -1.154 RESID 28 (F): H 8.607 8.607 7.851 0.756 RESID 29 (G): N 108.306 108.306 107.239 1.067 RESID 29 (G): CA 46.405 46.405 45.627 0.777 RESID 29 (G): H 8.425 8.425 7.785 0.640 RESID 30 (K): N 117.374 117.374 118.844 -1.470 RESID 30 (K): HA 4.096 4.096 4.079 0.017 RESID 30 (K): CA 57.893 57.893 57.450 0.443 RESID 30 (K): CB 31.996 31.996 31.759 0.237 RESID 30 (K): H 6.970 6.970 7.691 -0.721 RESID 31 (Y): N 115.689 115.689 117.054 -1.365 RESID 31 (Y): HA 4.295 4.295 4.791 -0.496 RESID 31 (Y): CA 59.813 59.813 58.636 1.177 RESID 31 (Y): CB 38.793 38.793 40.870 -2.077 RESID 31 (Y): H 7.741 7.741 7.600 0.141 RESID 32 (G): N 104.475 104.475 104.533 -0.058 RESID 32 (G): CA 44.596 44.596 45.452 -0.856 RESID 32 (G): H 7.401 7.401 7.502 -0.101 RESID 33 (R): N 116.936 116.936 120.997 -4.061 RESID 33 (R): HA 4.282 4.282 4.425 -0.143 RESID 33 (R): CA 57.903 57.903 55.943 1.960 RESID 33 (R): CB 30.754 30.754 31.099 -0.346 RESID 33 (R): H 8.286 8.286 8.492 -0.206 RESID 34 (I): N 128.703 128.703 126.349 2.354 RESID 34 (I): HA 4.028 4.028 3.969 0.059 RESID 34 (I): CA 60.851 60.851 62.544 -1.693 RESID 34 (I): CB 39.937 39.937 38.644 1.294 RESID 34 (I): H 8.797 8.797 8.464 0.333 RESID 35 (V): N 122.207 122.207 122.804 -0.597 RESID 35 (V): HA 4.277 4.277 4.308 -0.031 RESID 35 (V): CA 62.388 62.388 62.519 -0.131 RESID 35 (V): CB 33.054 33.054 32.993 0.061 RESID 35 (V): H 8.859 8.859 8.959 -0.100 RESID 36 (E): N 118.922 118.922 119.204 -0.282 RESID 36 (E): HA 4.535 4.535 4.528 0.007 RESID 36 (E): CA 56.844 56.844 55.997 0.847 RESID 36 (E): CB 34.132 34.132 32.960 1.172 RESID 36 (E): H 7.228 7.228 7.654 -0.426 RESID 37 (V): N 126.068 126.068 122.991 3.077 RESID 37 (V): HA 4.420 4.420 4.382 0.038 RESID 37 (V): CA 62.410 62.410 61.400 1.010 RESID 37 (V): CB 33.908 33.908 34.899 -0.991 RESID 37 (V): H 8.607 8.607 8.541 0.066 RESID 38 (L): N 129.638 129.638 125.833 3.805 RESID 38 (L): HA 4.792 4.792 4.829 -0.037 RESID 38 (L): CA 53.395 53.395 53.767 -0.372 RESID 38 (L): CB 44.538 44.538 45.723 -1.185 RESID 38 (L): H 9.052 9.052 8.989 0.063 RESID 39 (L): N 128.599 128.599 123.353 5.246 RESID 39 (L): HA 4.400 4.400 4.500 -0.100 RESID 39 (L): CA 53.997 53.997 54.371 -0.374 RESID 39 (L): CB 44.232 44.232 44.641 -0.409 RESID 39 (L): H 9.030 9.030 8.351 0.679 RESID 40 (M): N 125.937 125.937 124.941 0.996 RESID 40 (M): HA 4.595 4.595 4.737 -0.142 RESID 40 (M): CA 54.617 54.617 53.237 1.380 RESID 40 (M): CB 29.778 29.778 32.574 -2.796 RESID 40 (M): H 7.848 7.848 8.306 -0.458 RESID 41 (K): N 122.049 122.049 121.198 0.851 RESID 41 (K): HA 4.911 4.911 4.553 0.358 RESID 41 (K): CA 54.708 54.708 54.653 0.055 RESID 41 (K): CB 36.342 36.342 35.061 1.281 RESID 41 (K): H 8.444 8.444 8.264 0.180 RESID 42 (D): N 123.896 123.896 120.764 3.132 RESID 42 (D): HA 4.685 4.685 4.531 0.154 RESID 42 (D): CB 43.050 43.050 42.473 0.577 RESID 42 (D): H 8.864 8.864 8.858 0.006 RESID 43 (R): N 126.892 126.892 122.570 4.322 RESID 43 (R): HA 4.155 4.155 4.389 -0.234 RESID 43 (R): CA 58.790 58.790 57.283 1.507 RESID 43 (R): CB 30.330 30.330 30.513 -0.183 RESID 43 (R): H 8.983 8.983 8.655 0.328 RESID 44 (E): N 117.468 117.468 118.881 -1.413 RESID 44 (E): HA 4.371 4.371 4.468 -0.097 RESID 44 (E): CA 58.683 58.683 57.046 1.637 RESID 44 (E): CB 30.160 30.160 31.260 -1.100 RESID 44 (E): H 8.687 8.687 9.093 -0.406 RESID 45 (T): N 107.088 107.088 109.891 -2.803 RESID 45 (T): HA 4.447 4.447 4.452 -0.005 RESID 45 (T): CA 61.838 61.838 61.300 0.538 RESID 45 (T): CB 71.163 71.163 70.343 0.820 RESID 45 (T): H 8.172 8.172 7.831 0.341 RESID 46 (N): N 117.525 117.525 119.166 -1.641 RESID 46 (N): HA 4.496 4.496 4.413 0.083 RESID 46 (N): CA 55.027 55.027 54.671 0.356 RESID 46 (N): CB 38.541 38.541 37.396 1.145 RESID 46 (N): H 8.389 8.389 7.933 0.456 RESID 47 (K): N 117.695 117.695 118.400 -0.705 RESID 47 (K): HA 4.457 4.457 4.208 0.249 RESID 47 (K): CA 55.547 55.547 57.628 -2.081 RESID 47 (K): CB 34.068 34.068 33.209 0.859 RESID 47 (K): H 7.649 7.649 7.613 0.036 RESID 48 (S): N 116.260 116.260 110.133 6.127 RESID 48 (S): HA 4.384 4.384 4.714 -0.330 RESID 48 (S): CA 58.462 58.462 56.669 1.793 RESID 48 (S): CB 64.621 64.621 64.818 -0.197 RESID 48 (S): H 8.787 8.787 8.201 0.586 RESID 49 (R): N 124.026 124.026 123.830 0.196 RESID 49 (R): HA 4.459 4.459 4.388 0.071 RESID 49 (R): CA 56.741 56.741 56.321 0.420 RESID 49 (R): CB 31.900 31.900 30.465 1.435 RESID 49 (R): H 9.079 9.079 8.811 0.268 RESID 50 (G): N 106.539 106.539 107.340 -0.801 RESID 50 (G): CA 45.848 45.848 45.602 0.246 RESID 50 (G): H 9.178 9.178 8.135 1.043 RESID 51 (F): N 112.056 112.056 115.783 -3.727 RESID 51 (F): HA 5.296 5.296 5.625 -0.329 RESID 51 (F): CA 55.113 55.113 54.029 1.084 RESID 51 (F): CB 41.402 41.402 41.799 -0.397 RESID 51 (F): H 7.004 7.004 7.282 -0.278 RESID 52 (A): N 120.974 120.974 120.582 0.392 RESID 52 (A): HA 4.839 4.839 4.855 -0.016 RESID 52 (A): CA 49.666 49.666 51.102 -1.436 RESID 52 (A): CB 25.592 25.592 21.997 3.595 RESID 52 (A): H 8.832 8.832 7.606 1.226 RESID 53 (F): N 113.680 113.680 115.455 -1.775 RESID 53 (F): HA 5.673 5.673 5.715 -0.042 RESID 53 (F): CA 56.140 56.140 56.670 -0.530 RESID 53 (F): CB 42.661 42.661 44.358 -1.697 RESID 53 (F): H 8.710 8.710 7.949 0.761 RESID 54 (V): N 124.889 124.889 119.307 5.582 RESID 54 (V): HA 4.680 4.680 4.709 -0.029 RESID 54 (V): CB 35.343 35.343 35.303 0.040 RESID 54 (V): H 8.800 8.800 8.576 0.224 RESID 55 (T): N 123.052 123.052 124.575 -1.523 RESID 55 (T): HA 5.159 5.159 5.376 -0.217 RESID 55 (T): CA 61.912 61.912 61.651 0.261 RESID 55 (T): CB 69.698 69.698 69.713 -0.015 RESID 55 (T): H 8.943 8.943 8.979 -0.036 RESID 56 (F): N 128.514 128.514 126.041 2.473 RESID 56 (F): HA 4.815 4.815 4.933 -0.118 RESID 56 (F): CA 58.294 58.294 57.004 1.290 RESID 56 (F): CB 40.666 40.666 40.479 0.187 RESID 56 (F): H 8.917 8.917 9.403 -0.486 RESID 57 (E): N 121.809 121.809 121.498 0.311 RESID 57 (E): HA 3.952 3.952 4.220 -0.268 RESID 57 (E): CA 59.502 59.502 58.661 0.841 RESID 57 (E): CB 30.551 30.551 30.432 0.119 RESID 57 (E): H 8.240 8.240 8.793 -0.553 RESID 58 (S): N 112.478 112.478 112.716 -0.238 RESID 58 (S): HA 5.333 5.333 4.991 0.342 RESID 58 (S): CA 53.261 53.261 54.124 -0.863 RESID 58 (S): CB 64.505 64.505 64.761 -0.256 RESID 58 (S): H 9.461 9.461 7.654 1.807 RESID 59 (P): HA 4.148 4.148 4.585 -0.437 RESID 59 (P): CA 65.069 65.069 63.826 1.243 RESID 59 (P): CB 32.402 32.402 31.878 0.524 RESID 60 (A): N 120.882 120.882 121.200 -0.318 RESID 60 (A): HA 4.098 4.098 4.444 -0.346 RESID 60 (A): CA 55.355 55.355 52.987 2.368 RESID 60 (A): CB 18.413 18.413 19.710 -1.297 RESID 60 (A): H 7.957 7.957 7.586 0.371 RESID 61 (D): N 120.196 120.196 120.464 -0.268 RESID 61 (D): HA 4.304 4.304 4.488 -0.184 RESID 61 (D): CA 56.972 56.972 57.081 -0.109 RESID 61 (D): CB 40.288 40.288 40.528 -0.240 RESID 61 (D): H 7.157 7.157 7.767 -0.610 RESID 62 (A): N 119.636 119.636 121.163 -1.527 RESID 62 (A): HA 3.267 3.267 2.578 0.689 RESID 62 (A): CA 54.367 54.367 54.379 -0.012 RESID 62 (A): CB 19.004 19.004 18.125 0.879 RESID 62 (A): H 6.901 6.901 7.276 -0.375 RESID 63 (K): N 117.322 117.322 118.463 -1.141 RESID 63 (K): HA 3.975 3.975 3.874 0.101 RESID 63 (K): CA 59.638 59.638 59.401 0.237 RESID 63 (K): CB 32.046 32.046 32.128 -0.082 RESID 63 (K): H 7.605 7.605 7.698 -0.093 RESID 64 (D): N 120.944 120.944 118.024 2.920 RESID 64 (D): HA 4.364 4.364 4.397 -0.033 RESID 64 (D): CA 57.495 57.495 56.428 1.067 RESID 64 (D): CB 40.504 40.504 40.949 -0.445 RESID 64 (D): H 7.488 7.488 7.744 -0.256 RESID 65 (A): N 122.197 122.197 120.193 2.004 RESID 65 (A): HA 2.353 2.353 2.837 -0.484 RESID 65 (A): CA 54.483 54.483 53.979 0.504 RESID 65 (A): CB 19.852 19.852 19.182 0.670 RESID 65 (A): H 7.806 7.806 7.102 0.704 RESID 66 (A): N 118.722 118.722 119.091 -0.369 RESID 66 (A): HA 3.859 3.859 4.143 -0.284 RESID 66 (A): CA 55.381 55.381 53.657 1.724 RESID 66 (A): CB 17.814 17.814 18.603 -0.789 RESID 66 (A): H 8.247 8.247 7.818 0.429 RESID 67 (R): N 116.529 116.529 116.093 0.436 RESID 67 (R): HA 4.106 4.106 4.407 -0.301 RESID 67 (R): CA 58.934 58.934 56.221 2.713 RESID 67 (R): CB 30.152 30.152 30.227 -0.075 RESID 67 (R): H 7.803 7.803 7.757 0.046 RESID 68 (D): N 116.394 116.394 119.252 -2.858 RESID 68 (D): HA 4.732 4.732 4.683 0.049 RESID 68 (D): CB 42.683 42.683 42.730 -0.047 RESID 68 (D): H 7.800 7.800 8.206 -0.406 RESID 69 (M): N 111.832 111.832 117.623 -5.791 RESID 69 (M): HA 4.902 4.902 4.412 0.490 RESID 69 (M): CA 53.703 53.703 54.681 -0.978 RESID 69 (M): CB 32.130 32.130 32.397 -0.267 RESID 69 (M): H 8.203 8.203 8.011 0.192 RESID 70 (N): N 116.507 116.507 117.816 -1.309 RESID 70 (N): HA 4.459 4.459 4.507 -0.048 RESID 70 (N): CA 56.973 56.973 54.744 2.229 RESID 70 (N): CB 38.772 38.772 38.529 0.242 RESID 70 (N): H 7.724 7.724 7.664 0.060 RESID 71 (G): N 117.038 117.038 113.846 3.192 RESID 71 (G): CA 45.945 45.945 45.570 0.375 RESID 71 (G): H 9.065 9.065 8.266 0.799 RESID 72 (K): N 120.950 120.950 120.549 0.401 RESID 72 (K): HA 4.435 4.435 4.564 -0.129 RESID 72 (K): CA 55.424 55.424 54.785 0.639 RESID 72 (K): CB 33.056 33.056 33.645 -0.589 RESID 72 (K): H 7.949 7.949 7.592 0.357 RESID 73 (S): N 112.847 112.847 112.906 -0.059 RESID 73 (S): HA 5.076 5.076 5.003 0.073 RESID 73 (S): CA 57.821 57.821 56.609 1.212 RESID 73 (S): CB 64.481 64.481 64.732 -0.251 RESID 73 (S): H 8.078 8.078 8.373 -0.295 RESID 74 (L): N 127.515 127.515 124.330 3.185 RESID 74 (L): HA 4.591 4.591 4.653 -0.062 RESID 74 (L): CA 54.810 54.810 55.987 -1.177 RESID 74 (L): CB 44.722 44.722 43.208 1.514 RESID 74 (L): H 9.069 9.069 8.453 0.616 RESID 75 (D): N 128.803 128.803 116.312 12.491 RESID 75 (D): HA 4.341 4.341 4.740 -0.399 RESID 75 (D): CA 55.686 55.686 53.642 2.044 RESID 75 (D): CB 39.429 39.429 42.191 -2.762 RESID 75 (D): H 9.565 9.565 8.296 1.269 RESID 76 (G): N 101.959 101.959 106.986 -5.027 RESID 76 (G): CA 45.659 45.659 45.303 0.356 RESID 76 (G): H 8.447 8.447 7.633 0.814 RESID 77 (K): N 120.026 120.026 120.475 -0.449 RESID 77 (K): HA 4.712 4.712 4.668 0.044 RESID 77 (K): CB 34.902 34.902 33.889 1.013 RESID 77 (K): H 7.417 7.417 7.876 -0.459 RESID 78 (A): N 125.190 125.190 127.629 -2.439 RESID 78 (A): HA 4.537 4.537 4.933 -0.396 RESID 78 (A): CA 51.602 51.602 51.585 0.017 RESID 78 (A): CB 18.228 18.228 19.579 -1.351 RESID 78 (A): H 8.304 8.304 8.694 -0.390 RESID 79 (I): N 119.566 119.566 116.912 2.654 RESID 79 (I): HA 4.843 4.843 5.264 -0.421 RESID 79 (I): CA 60.777 60.777 58.649 2.128 RESID 79 (I): CB 40.554 40.554 41.854 -1.300 RESID 79 (I): H 8.293 8.293 8.765 -0.472 RESID 80 (K): N 123.948 123.948 121.193 2.755 RESID 80 (K): HA 5.003 5.003 5.077 -0.074 RESID 80 (K): CA 54.328 54.328 54.428 -0.100 RESID 80 (K): CB 34.970 34.970 36.325 -1.355 RESID 80 (K): H 8.552 8.552 8.786 -0.234 RESID 81 (V): N 123.950 123.950 125.110 -1.160 RESID 81 (V): HA 5.300 5.300 5.222 0.078 RESID 81 (V): CA 61.023 61.023 60.898 0.124 RESID 81 (V): CB 34.701 34.701 34.735 -0.034 RESID 81 (V): H 8.753 8.753 8.713 0.040 RESID 82 (E): N 123.264 123.264 124.042 -0.778 RESID 82 (E): HA 4.753 4.753 4.695 0.058 RESID 82 (E): CB 34.973 34.973 33.633 1.340 RESID 82 (E): H 9.060 9.060 8.301 0.759 RESID 83 (Q): N 121.972 121.972 122.440 -0.468 RESID 83 (Q): HA 4.338 4.338 4.495 -0.157 RESID 83 (Q): CA 57.364 57.364 56.603 0.761 RESID 83 (Q): CB 28.986 28.986 28.922 0.064 RESID 83 (Q): H 8.790 8.790 8.464 0.326 RESID 84 (A): N 129.351 129.351 130.846 -1.495 RESID 84 (A): HA 5.276 5.276 4.673 0.603 RESID 84 (A): CA 52.862 52.862 52.112 0.750 RESID 84 (A): CB 19.761 19.761 20.832 -1.071 RESID 84 (A): H 9.051 9.051 8.505 0.546 RESID 85 (T): HA 4.767 4.767 4.531 0.236 RESID 85 (T): CB 70.557 70.557 70.695 -0.138 RESID 86 (K): N 120.733 120.733 120.697 0.036 RESID 86 (K): HA 4.460 4.460 4.542 -0.082 RESID 86 (K): CB 32.313 32.313 31.825 0.488 RESID 86 (K): H 8.517 8.517 8.493 0.024 RESID 87 (P): HA 4.433 4.433 4.376 0.057 RESID 87 (P): CA 63.096 63.096 62.820 0.276 RESID 87 (P): CB 32.118 32.118 31.926 0.192 RESID 88 (S): N 117.293 117.293 113.926 3.367 RESID 88 (S): HA 4.262 4.262 4.462 -0.200 RESID 88 (S): CA 59.204 59.204 58.404 0.800 RESID 88 (S): CB 63.891 63.891 63.930 -0.039 RESID 88 (S): H 8.508 8.508 8.334 0.174 RESID 89 (F): N 120.710 120.710 119.485 1.225 RESID 89 (F): HA 4.643 4.643 4.711 -0.068 RESID 89 (F): CA 57.469 57.469 57.238 0.231 RESID 89 (F): CB 39.240 39.240 38.889 0.351 RESID 89 (F): H 7.930 7.930 7.539 0.391 RESID 90 (E): N 121.794 121.794 120.065 1.729 RESID 90 (E): HA 4.287 4.287 4.548 -0.261 RESID 90 (E): CA 56.701 56.701 56.198 0.503 RESID 90 (E): CB 30.383 30.383 32.635 -2.252 RESID 90 (E): H 8.099 8.099 7.696 0.403 RESID 91 (S): N 116.607 116.607 117.546 -0.939 RESID 91 (S): HA 4.419 4.419 4.774 -0.355 RESID 91 (S): CA 59.090 59.090 58.145 0.945 RESID 91 (S): CB 64.011 64.011 63.968 0.043 RESID 91 (S): H 8.194 8.194 8.542 -0.348 RESID 92 (G): N 110.531 110.531 109.182 1.349 RESID 92 (G): CA 45.493 45.493 45.569 -0.076 RESID 92 (G): H 8.395 8.395 8.211 0.184 RESID 93 (R): N 120.515 120.515 120.461 0.054 RESID 93 (R): HA 4.398 4.398 4.513 -0.115 RESID 93 (R): CA 56.203 56.203 55.481 0.722 RESID 93 (R): CB 31.056 31.056 31.024 0.032 RESID 93 (R): H 8.046 8.046 7.534 0.512 RESID 94 (R): N 123.050 123.050 121.095 1.955 RESID 94 (R): HA 4.408 4.408 4.044 0.364 RESID 94 (R): CB 31.051 31.051 29.917 1.134 RESID 94 (R): H 8.403 8.403 8.815 -0.412 N HA C CA CB H RESID 3 (E): -3.639 -0.195 ----- 0.282 -0.605 0.211 RESID 4 (A): -2.137 -0.317 ----- 2.227 -1.201 0.073 RESID 5 (D): -4.419 0.170 ----- ----- 0.166 -0.081 RESID 7 (P): ----- 0.544 ----- 0.259 0.029 ----- RESID 8 (G): 2.141 ----- ----- 0.296 ----- 0.344 RESID 9 (K): -1.589 -0.337 ----- 0.775 0.672 0.541 RESID 10 (L): 0.803 -0.362 ----- 0.361 -1.204 0.444 RESID 11 (F): -0.001 -0.392 ----- 1.426 -1.077 0.072 RESID 12 (I): 0.591 0.109 ----- ----- 2.047 -0.124 RESID 13 (G): 0.152 ----- ----- 0.297 ----- 1.378 RESID 14 (G): -4.756 ----- ----- 0.997 ----- -0.509 RESID 15 (L): -4.227 -0.093 ----- -0.326 1.055 -0.232 RESID 16 (N): 2.676 -0.135 ----- ----- -1.359 1.273 RESID 17 (T): 10.374 -0.244 ----- 1.226 -0.506 0.399 RESID 18 (E): 0.231 -0.104 ----- 0.567 0.203 0.589 RESID 19 (T): 0.132 -0.170 ----- 1.868 -1.056 0.028 RESID 20 (N): 4.678 0.045 ----- -0.984 -0.736 -0.416 RESID 21 (E): -2.957 -0.314 ----- 1.790 -0.717 1.491 RESID 22 (K): -0.485 0.043 ----- 0.152 -0.210 -0.442 RESID 23 (A): 2.173 0.070 ----- 0.518 0.668 0.376 RESID 24 (L): -2.387 -0.157 ----- 0.872 0.137 0.485 RESID 25 (E): 0.902 -0.300 ----- 1.204 0.187 -0.142 RESID 26 (A): 0.594 -0.060 ----- 0.751 -0.524 0.477 RESID 27 (V): -0.483 -0.038 ----- 0.929 -0.174 0.315 RESID 28 (F): -2.593 -0.327 ----- 3.120 -1.154 0.756 RESID 29 (G): 1.067 ----- ----- 0.777 ----- 0.640 RESID 30 (K): -1.470 0.017 ----- 0.443 0.237 -0.721 RESID 31 (Y): -1.365 -0.496 ----- 1.177 -2.077 0.141 RESID 32 (G): -0.058 ----- ----- -0.856 ----- -0.101 RESID 33 (R): -4.061 -0.143 ----- 1.960 -0.346 -0.206 RESID 34 (I): 2.354 0.059 ----- -1.693 1.294 0.333 RESID 35 (V): -0.597 -0.031 ----- -0.131 0.061 -0.100 RESID 36 (E): -0.282 0.007 ----- 0.847 1.172 -0.426 RESID 37 (V): 3.077 0.038 ----- 1.010 -0.991 0.066 RESID 38 (L): 3.805 -0.037 ----- -0.372 -1.185 0.063 RESID 39 (L): 5.246 -0.100 ----- -0.374 -0.409 0.679 RESID 40 (M): 0.996 -0.142 ----- 1.380 -2.796 -0.458 RESID 41 (K): 0.851 0.358 ----- 0.055 1.281 0.180 RESID 42 (D): 3.132 0.154 ----- ----- 0.577 0.006 RESID 43 (R): 4.322 -0.234 ----- 1.507 -0.183 0.328 RESID 44 (E): -1.413 -0.097 ----- 1.637 -1.100 -0.406 RESID 45 (T): -2.803 -0.005 ----- 0.538 0.820 0.341 RESID 46 (N): -1.641 0.083 ----- 0.356 1.145 0.456 RESID 47 (K): -0.705 0.249 ----- -2.081 0.859 0.036 RESID 48 (S): 6.127 -0.330 ----- 1.793 -0.197 0.586 RESID 49 (R): 0.196 0.071 ----- 0.420 1.435 0.268 RESID 50 (G): -0.801 ----- ----- 0.246 ----- 1.043 RESID 51 (F): -3.727 -0.329 ----- 1.084 -0.397 -0.278 RESID 52 (A): 0.392 -0.016 ----- -1.436 3.595 1.226 RESID 53 (F): -1.775 -0.042 ----- -0.530 -1.697 0.761 RESID 54 (V): 5.582 -0.029 ----- ----- 0.040 0.224 RESID 55 (T): -1.523 -0.217 ----- 0.261 -0.015 -0.036 RESID 56 (F): 2.473 -0.118 ----- 1.290 0.187 -0.486 RESID 57 (E): 0.311 -0.268 ----- 0.841 0.119 -0.553 RESID 58 (S): -0.238 0.342 ----- -0.863 -0.256 1.807 RESID 59 (P): ----- -0.437 ----- 1.243 0.524 ----- RESID 60 (A): -0.318 -0.346 ----- 2.368 -1.297 0.371 RESID 61 (D): -0.268 -0.184 ----- -0.109 -0.240 -0.610 RESID 62 (A): -1.527 0.689 ----- -0.012 0.879 -0.375 RESID 63 (K): -1.141 0.101 ----- 0.237 -0.082 -0.093 RESID 64 (D): 2.920 -0.033 ----- 1.067 -0.445 -0.256 RESID 65 (A): 2.004 -0.484 ----- 0.504 0.670 0.704 RESID 66 (A): -0.369 -0.284 ----- 1.724 -0.789 0.429 RESID 67 (R): 0.436 -0.301 ----- 2.713 -0.075 0.046 RESID 68 (D): -2.858 0.049 ----- ----- -0.047 -0.406 RESID 69 (M): -5.791 0.490 ----- -0.978 -0.267 0.192 RESID 70 (N): -1.309 -0.048 ----- 2.229 0.242 0.060 RESID 71 (G): 3.192 ----- ----- 0.375 ----- 0.799 RESID 72 (K): 0.401 -0.129 ----- 0.639 -0.589 0.357 RESID 73 (S): -0.059 0.073 ----- 1.212 -0.251 -0.295 RESID 74 (L): 3.185 -0.062 ----- -1.177 1.514 0.616 RESID 75 (D): 12.491 -0.399 ----- 2.044 -2.762 1.269 RESID 76 (G): -5.027 ----- ----- 0.356 ----- 0.814 RESID 77 (K): -0.449 0.044 ----- ----- 1.013 -0.459 RESID 78 (A): -2.439 -0.396 ----- 0.017 -1.351 -0.390 RESID 79 (I): 2.654 -0.421 ----- 2.128 -1.300 -0.472 RESID 80 (K): 2.755 -0.074 ----- -0.100 -1.355 -0.234 RESID 81 (V): -1.160 0.078 ----- 0.124 -0.034 0.040 RESID 82 (E): -0.778 0.058 ----- ----- 1.340 0.759 RESID 83 (Q): -0.468 -0.157 ----- 0.761 0.064 0.326 RESID 84 (A): -1.495 0.603 ----- 0.750 -1.071 0.546 RESID 85 (T): ----- 0.236 ----- ----- -0.138 ----- RESID 86 (K): 0.036 -0.082 ----- ----- 0.488 0.024 RESID 87 (P): ----- 0.057 ----- 0.276 0.192 ----- RESID 88 (S): 3.367 -0.200 ----- 0.800 -0.039 0.174 RESID 89 (F): 1.225 -0.068 ----- 0.231 0.351 0.391 RESID 90 (E): 1.729 -0.261 ----- 0.503 -2.252 0.403 RESID 91 (S): -0.939 -0.355 ----- 0.945 0.043 -0.348 RESID 92 (G): 1.349 ----- ----- -0.076 ----- 0.184 RESID 93 (R): 0.054 -0.115 ----- 0.722 0.032 0.512 RESID 94 (R): 1.955 0.364 ----- ----- 1.134 -0.412 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 88 Average Difference: -0.223 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 100 Average Difference: 0.020 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 81 Average Difference: -0.606 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 83 Average Difference: 0.108 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 88 Average Difference: -0.194 +/- 0.520 ppm