For BMRB entry 18225: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 123.789 -0.357 RESID 2 (E): HA 4.409 4.409 4.462 -0.053 RESID 2 (E): C 175.510 175.510 176.738 -1.228 RESID 2 (E): CA 56.216 56.216 56.168 0.048 RESID 2 (E): CB 29.538 29.538 30.133 -0.595 RESID 2 (E): H 8.824 8.824 8.438 0.386 RESID 3 (E): N 121.813 121.813 123.183 -1.370 RESID 3 (E): HA 4.378 4.378 4.199 0.179 RESID 3 (E): C 176.299 176.299 177.048 -0.749 RESID 3 (E): CA 56.292 56.292 57.070 -0.778 RESID 3 (E): CB 29.452 29.452 30.099 -0.647 RESID 3 (E): H 8.546 8.546 8.406 0.140 RESID 4 (G): N 109.619 109.619 105.078 4.541 RESID 4 (G): C 174.449 174.449 173.943 0.506 RESID 4 (G): CA 45.530 45.530 44.407 1.123 RESID 4 (G): H 8.463 8.463 8.469 -0.006 RESID 5 (G): N 108.241 108.241 109.177 -0.936 RESID 5 (G): C 173.965 173.965 174.308 -0.343 RESID 5 (G): CA 45.452 45.452 44.852 0.600 RESID 5 (G): H 8.220 8.220 7.918 0.302 RESID 6 (D): N 119.184 119.184 119.771 -0.587 RESID 6 (D): HA 4.598 4.598 4.419 0.179 RESID 6 (D): C 175.801 175.801 177.249 -1.448 RESID 6 (D): CA 53.912 53.912 54.682 -0.770 RESID 6 (D): CB 39.335 39.335 41.373 -2.038 RESID 6 (D): H 8.329 8.329 8.348 -0.019 RESID 7 (F): N 119.589 119.589 114.456 5.133 RESID 7 (F): HA 4.480 4.480 4.003 0.477 RESID 7 (F): C 175.881 175.881 173.987 1.894 RESID 7 (F): CA 58.821 58.821 58.499 0.322 RESID 7 (F): CB 39.082 39.082 38.308 0.774 RESID 7 (F): H 8.342 8.342 8.276 0.066 RESID 8 (D): N 118.430 118.430 121.191 -2.761 RESID 8 (D): HA 4.456 4.456 3.739 0.717 RESID 8 (D): C 175.642 175.642 175.059 0.583 RESID 8 (D): CA 54.603 54.603 54.691 -0.088 RESID 8 (D): CB 38.584 38.584 40.652 -2.068 RESID 8 (D): H 8.223 8.223 7.543 0.680 RESID 9 (N): N 117.097 117.097 122.168 -5.071 RESID 9 (N): HA 4.559 4.559 4.197 0.362 RESID 9 (N): C 175.264 175.264 174.838 0.426 RESID 9 (N): CA 53.844 53.844 52.718 1.127 RESID 9 (N): CB 38.715 38.715 38.576 0.139 RESID 9 (N): H 8.069 8.069 7.304 0.765 RESID 10 (Y): N 119.007 119.007 116.996 2.011 RESID 10 (Y): HA 4.349 4.349 4.028 0.321 RESID 10 (Y): C 175.387 175.387 175.382 0.005 RESID 10 (Y): CA 59.194 59.194 60.745 -1.551 RESID 10 (Y): CB 38.828 38.828 36.918 1.910 RESID 10 (Y): H 7.901 7.901 7.770 0.131 RESID 11 (Y): N 117.992 117.992 119.649 -1.657 RESID 11 (Y): HA 4.443 4.443 4.259 0.184 RESID 11 (Y): C 175.765 175.765 176.237 -0.472 RESID 11 (Y): CA 58.372 58.372 59.193 -0.821 RESID 11 (Y): CB 38.794 38.794 38.690 0.104 RESID 11 (Y): H 7.885 7.885 8.506 -0.621 RESID 12 (G): N 108.601 108.601 109.404 -0.803 RESID 12 (G): C 173.934 173.934 175.257 -1.323 RESID 12 (G): CA 45.489 45.489 45.999 -0.510 RESID 12 (G): H 7.861 7.861 8.595 -0.734 RESID 13 (A): N 122.926 122.926 121.855 1.071 RESID 13 (A): HA 4.279 4.279 4.066 0.213 RESID 13 (A): C 177.457 177.457 178.506 -1.049 RESID 13 (A): CA 52.782 52.782 53.640 -0.858 RESID 13 (A): CB 19.447 19.447 18.684 0.763 RESID 13 (A): H 7.985 7.985 8.353 -0.368 RESID 14 (D): N 117.380 117.380 118.159 -0.779 RESID 14 (D): HA 4.640 4.640 4.379 0.261 RESID 14 (D): C 175.428 175.428 177.808 -2.380 RESID 14 (D): CA 53.672 53.672 56.467 -2.795 RESID 14 (D): CB 39.365 39.365 40.087 -0.722 RESID 14 (D): H 8.330 8.330 8.529 -0.199 RESID 15 (N): N 118.465 118.465 117.113 1.352 RESID 15 (N): HA 4.639 4.639 4.538 0.101 RESID 15 (N): C 175.467 175.467 175.506 -0.039 RESID 15 (N): CA 53.657 53.657 54.586 -0.929 RESID 15 (N): CB 38.968 38.968 38.553 0.415 RESID 15 (N): H 8.207 8.207 7.692 0.515 RESID 16 (Q): N 119.741 119.741 117.298 2.443 RESID 16 (Q): HA 4.315 4.315 4.397 -0.082 RESID 16 (Q): C 176.350 176.350 174.257 2.093 RESID 16 (Q): CA 56.640 56.640 55.254 1.386 RESID 16 (Q): CB 29.096 29.096 29.541 -0.445 RESID 16 (Q): H 8.292 8.292 7.804 0.488 RESID 17 (S): N 115.772 115.772 115.453 0.319 RESID 17 (S): HA 4.390 4.390 4.616 -0.226 RESID 17 (S): C 174.799 174.799 172.920 1.879 RESID 17 (S): CA 59.165 59.165 56.772 2.393 RESID 17 (S): CB 63.651 63.651 65.363 -1.712 RESID 17 (S): H 8.224 8.224 7.798 0.426 RESID 18 (E): N 121.211 121.211 121.132 0.079 RESID 18 (E): HA 4.318 4.318 4.495 -0.177 RESID 18 (E): C 176.201 176.201 175.758 0.443 RESID 18 (E): CA 56.725 56.725 57.954 -1.229 RESID 18 (E): CB 28.965 28.965 29.040 -0.075 RESID 18 (E): H 8.285 8.285 8.836 -0.551 RESID 19 (C): N 118.653 118.653 124.129 -5.476 RESID 19 (C): HA 4.423 4.423 4.604 -0.181 RESID 19 (C): C 174.698 174.698 174.996 -0.298 RESID 19 (C): CA 59.075 59.075 59.909 -0.834 RESID 19 (C): CB 27.850 27.850 30.624 -2.774 RESID 19 (C): H 8.202 8.202 8.761 -0.559 RESID 20 (E): N 121.851 121.851 119.899 1.952 RESID 20 (E): HA 4.265 4.265 4.624 -0.359 RESID 20 (E): C 176.100 176.100 175.174 0.926 RESID 20 (E): CA 56.822 56.822 56.533 0.289 RESID 20 (E): CB 28.976 28.976 30.730 -1.754 RESID 20 (E): H 8.349 8.349 8.846 -0.497 RESID 21 (Y): N 118.491 118.491 116.552 1.939 RESID 21 (Y): HA 4.418 4.418 5.158 -0.740 RESID 21 (Y): C 175.881 175.881 174.458 1.423 RESID 21 (Y): CA 58.731 58.731 58.028 0.703 RESID 21 (Y): CB 38.626 38.626 39.569 -0.943 RESID 21 (Y): H 7.974 7.974 8.144 -0.170 RESID 22 (T): N 112.161 112.161 113.652 -1.491 RESID 22 (T): HA 4.105 4.105 3.974 0.131 RESID 22 (T): C 174.666 174.666 175.943 -1.277 RESID 22 (T): CA 63.190 63.190 61.752 1.438 RESID 22 (T): CB 69.306 69.306 68.979 0.327 RESID 22 (T): H 7.747 7.747 7.618 0.129 RESID 23 (D): N 120.529 120.529 122.490 -1.961 RESID 23 (D): HA 4.654 4.654 4.559 0.095 RESID 23 (D): C 176.119 176.119 176.908 -0.789 RESID 23 (D): CA 53.903 53.903 55.938 -2.035 RESID 23 (D): CB 39.138 39.138 40.945 -1.807 RESID 23 (D): H 8.114 8.114 8.592 -0.478 RESID 24 (W): N 121.466 121.466 117.062 4.404 RESID 24 (W): HA 4.476 4.476 4.913 -0.437 RESID 24 (W): C 176.578 176.578 176.323 0.255 RESID 24 (W): CA 58.311 58.311 56.031 2.280 RESID 24 (W): CB 29.186 29.186 28.664 0.522 RESID 24 (W): H 8.034 8.034 7.966 0.068 RESID 25 (K): N 119.430 119.430 120.711 -1.281 RESID 25 (K): HA 4.045 4.045 3.212 0.833 RESID 25 (K): C 176.798 176.798 176.308 0.490 RESID 25 (K): CA 57.761 57.761 58.216 -0.455 RESID 25 (K): CB 32.409 32.409 32.197 0.212 RESID 25 (K): H 7.880 7.880 7.118 0.762 RESID 26 (S): N 113.780 113.780 109.703 4.077 RESID 26 (S): HA 4.461 4.461 4.255 0.206 RESID 26 (S): C 174.957 174.957 174.805 0.152 RESID 26 (S): CA 58.760 58.760 58.216 0.544 RESID 26 (S): CB 63.889 63.889 63.637 0.252 RESID 26 (S): H 7.893 7.893 7.654 0.239 RESID 27 (S): N 116.730 116.730 117.659 -0.929 RESID 27 (S): HA 4.328 4.328 4.143 0.185 RESID 27 (S): C 175.563 175.563 174.949 0.614 RESID 27 (S): CA 59.856 59.856 60.479 -0.623 RESID 27 (S): CB 63.819 63.819 61.337 2.482 RESID 27 (S): H 8.137 8.137 8.612 -0.475 RESID 28 (G): N 110.734 110.734 108.951 1.783 RESID 28 (G): C 174.314 174.314 173.468 0.846 RESID 28 (G): CA 46.125 46.125 45.158 0.967 RESID 28 (G): H 8.477 8.477 8.006 0.471 RESID 29 (A): N 121.690 121.690 122.239 -0.549 RESID 29 (A): HA 4.289 4.289 4.616 -0.327 RESID 29 (A): C 177.330 177.330 176.081 1.249 RESID 29 (A): CA 53.174 53.174 52.651 0.523 RESID 29 (A): CB 19.884 19.884 19.531 0.353 RESID 29 (A): H 8.189 8.189 7.749 0.440 RESID 30 (L): N 117.292 117.292 117.206 0.086 RESID 30 (L): HA 4.079 4.079 4.338 -0.259 RESID 30 (L): C 177.377 177.377 176.427 0.950 RESID 30 (L): CA 58.234 58.234 57.066 1.167 RESID 30 (L): CB 42.414 42.414 42.983 -0.569 RESID 30 (L): H 7.873 7.873 7.926 -0.053 RESID 31 (I): N 116.517 116.517 119.407 -2.890 RESID 31 (I): HA 3.883 3.883 4.142 -0.259 RESID 31 (I): CA 66.266 66.266 63.596 2.670 RESID 31 (I): CB 34.756 34.756 34.747 0.009 RESID 31 (I): H 8.262 8.262 8.447 -0.185 RESID 32 (P): HA 4.212 4.212 4.342 -0.130 RESID 32 (P): CA 65.993 65.993 65.088 0.905 RESID 32 (P): CB 30.992 30.992 30.711 0.281 RESID 33 (A): N 118.208 118.208 120.481 -2.273 RESID 33 (A): HA 4.066 4.066 4.327 -0.261 RESID 33 (A): C 178.814 178.814 179.684 -0.870 RESID 33 (A): CA 55.689 55.689 53.368 2.321 RESID 33 (A): CB 18.379 18.379 19.723 -1.344 RESID 33 (A): H 7.613 7.613 7.389 0.224 RESID 34 (I): N 117.730 117.730 120.020 -2.290 RESID 34 (I): HA 3.665 3.665 3.649 0.016 RESID 34 (I): C 177.826 177.826 177.732 0.094 RESID 34 (I): CA 65.154 65.154 65.142 0.012 RESID 34 (I): CB 37.283 37.283 37.833 -0.549 RESID 34 (I): H 8.259 8.259 7.496 0.763 RESID 35 (Y): N 118.693 118.693 119.518 -0.825 RESID 35 (Y): HA 4.093 4.093 4.371 -0.278 RESID 35 (Y): C 177.885 177.885 176.462 1.423 RESID 35 (Y): CA 61.638 61.638 60.267 1.371 RESID 35 (Y): CB 37.924 37.924 38.937 -1.013 RESID 35 (Y): H 8.347 8.347 8.109 0.238 RESID 36 (M): N 117.356 117.356 118.951 -1.595 RESID 36 (M): HA 4.220 4.220 4.439 -0.219 RESID 36 (M): C 177.903 177.903 176.594 1.309 RESID 36 (M): CA 58.653 58.653 57.905 0.748 RESID 36 (M): CB 32.172 32.172 33.849 -1.677 RESID 36 (M): H 8.252 8.252 8.092 0.160 RESID 37 (L): N 119.978 119.978 118.360 1.618 RESID 37 (L): HA 4.028 4.028 4.253 -0.225 RESID 37 (L): C 178.393 178.393 177.981 0.412 RESID 37 (L): CA 58.642 58.642 56.972 1.670 RESID 37 (L): CB 41.989 41.989 42.279 -0.291 RESID 37 (L): H 8.301 8.301 8.095 0.206 RESID 38 (V): N 117.991 117.991 117.147 0.844 RESID 38 (V): HA 3.502 3.502 3.913 -0.411 RESID 38 (V): C 177.962 177.962 175.955 2.007 RESID 38 (V): CA 67.155 67.155 63.541 3.614 RESID 38 (V): CB 31.415 31.415 31.816 -0.401 RESID 38 (V): H 8.414 8.414 7.479 0.935 RESID 39 (F): N 119.830 119.830 120.765 -0.935 RESID 39 (F): HA 4.178 4.178 4.053 0.125 RESID 39 (F): C 178.233 178.233 175.427 2.806 RESID 39 (F): CA 61.503 61.503 60.808 0.695 RESID 39 (F): CB 39.058 39.058 39.233 -0.175 RESID 39 (F): H 8.337 8.337 7.843 0.493 RESID 40 (L): N 119.985 119.985 111.806 8.179 RESID 40 (L): HA 3.966 3.966 4.017 -0.051 RESID 40 (L): C 179.279 179.279 176.028 3.251 RESID 40 (L): CA 57.872 57.872 55.251 2.621 RESID 40 (L): CB 42.387 42.387 41.798 0.589 RESID 40 (L): H 8.603 8.603 7.649 0.954 RESID 41 (L): N 118.649 118.649 118.739 -0.090 RESID 41 (L): HA 4.044 4.044 4.525 -0.481 RESID 41 (L): C 178.670 178.670 176.593 2.077 RESID 41 (L): CA 57.683 57.683 54.841 2.842 RESID 41 (L): CB 41.931 41.931 42.564 -0.633 RESID 41 (L): H 8.486 8.486 7.192 1.294 RESID 42 (G): N 105.262 105.262 106.649 -1.387 RESID 42 (G): C 174.814 174.814 174.483 0.331 RESID 42 (G): CA 46.405 46.405 46.157 0.248 RESID 42 (G): H 8.289 8.289 7.844 0.445 RESID 43 (T): N 111.955 111.955 114.352 -2.397 RESID 43 (T): HA 4.243 4.243 4.382 -0.139 RESID 43 (T): C 175.888 175.888 175.717 0.171 RESID 43 (T): CA 63.505 63.505 63.333 0.172 RESID 43 (T): CB 69.598 69.598 69.552 0.046 RESID 43 (T): H 7.891 7.891 7.352 0.539 RESID 44 (T): N 111.997 111.997 118.015 -6.018 RESID 44 (T): HA 4.320 4.320 3.885 0.435 RESID 44 (T): C 175.543 175.543 176.069 -0.526 RESID 44 (T): CA 63.009 63.009 66.161 -3.152 RESID 44 (T): CB 69.881 69.881 68.874 1.007 RESID 44 (T): H 7.740 7.740 7.748 -0.008 RESID 45 (G): N 109.564 109.564 109.506 0.058 RESID 45 (G): C 174.928 174.928 174.709 0.219 RESID 45 (G): CA 46.420 46.420 46.742 -0.322 RESID 45 (G): H 8.243 8.243 8.461 -0.218 RESID 46 (N): N 117.851 117.851 117.653 0.198 RESID 46 (N): HA 4.717 4.717 4.715 0.002 RESID 46 (N): C 176.127 176.127 175.594 0.533 RESID 46 (N): CA 54.614 54.614 52.612 2.002 RESID 46 (N): CB 39.311 39.311 39.881 -0.570 RESID 46 (N): H 8.170 8.170 7.836 0.334 RESID 47 (G): N 108.287 108.287 108.711 -0.424 RESID 47 (G): C 174.612 174.612 174.018 0.594 RESID 47 (G): CA 47.241 47.241 46.519 0.722 RESID 47 (G): H 8.663 8.663 8.306 0.357 RESID 48 (L): N 120.479 120.479 117.573 2.906 RESID 48 (L): HA 4.268 4.268 4.589 -0.321 RESID 48 (L): C 179.407 179.407 178.379 1.028 RESID 48 (L): CA 57.592 57.592 55.827 1.765 RESID 48 (L): CB 41.738 41.738 42.477 -0.739 RESID 48 (L): H 8.149 8.149 7.337 0.812 RESID 49 (V): N 119.968 119.968 121.342 -1.374 RESID 49 (V): HA 3.816 3.816 3.807 0.009 RESID 49 (V): C 177.444 177.444 177.338 0.106 RESID 49 (V): CA 65.943 65.943 65.779 0.164 RESID 49 (V): CB 31.678 31.678 31.795 -0.117 RESID 49 (V): H 7.969 7.969 8.286 -0.317 RESID 50 (L): N 119.329 119.329 117.788 1.541 RESID 50 (L): HA 4.012 4.012 4.306 -0.294 RESID 50 (L): C 178.085 178.085 177.830 0.255 RESID 50 (L): CA 57.917 57.917 57.015 0.902 RESID 50 (L): CB 41.706 41.706 41.495 0.211 RESID 50 (L): H 7.814 7.814 7.767 0.047 RESID 51 (W): N 118.186 118.186 120.007 -1.821 RESID 51 (W): HA 4.489 4.489 4.357 0.132 RESID 51 (W): C 177.377 177.377 178.414 -1.037 RESID 51 (W): CA 60.058 60.058 59.386 0.672 RESID 51 (W): CB 29.781 29.781 29.440 0.341 RESID 51 (W): H 8.125 8.125 7.416 0.709 RESID 52 (T): N 113.180 113.180 114.650 -1.470 RESID 52 (T): HA 3.787 3.787 2.588 1.199 RESID 52 (T): C 176.309 176.309 176.417 -0.108 RESID 52 (T): CA 66.473 66.473 65.560 0.913 RESID 52 (T): CB 68.865 68.865 67.851 1.014 RESID 52 (T): H 8.079 8.079 7.715 0.364 RESID 53 (V): N 119.953 119.953 120.645 -0.692 RESID 53 (V): HA 3.648 3.648 3.784 -0.136 RESID 53 (V): C 177.252 177.252 176.778 0.474 RESID 53 (V): CA 66.086 66.086 64.429 1.657 RESID 53 (V): CB 31.704 31.704 30.597 1.107 RESID 53 (V): H 7.913 7.913 7.675 0.238 RESID 54 (F): N 118.204 118.204 120.807 -2.603 RESID 54 (F): HA 4.247 4.247 4.501 -0.254 RESID 54 (F): C 177.144 177.144 176.341 0.803 RESID 54 (F): CA 60.454 60.454 59.451 1.003 RESID 54 (F): CB 39.116 39.116 39.831 -0.715 RESID 54 (F): H 8.030 8.030 8.357 -0.327 RESID 55 (R): N 117.725 117.725 117.343 0.382 RESID 55 (R): HA 3.884 3.884 4.344 -0.460 RESID 55 (R): C 177.443 177.443 177.055 0.388 RESID 55 (R): CA 57.554 57.554 56.648 0.906 RESID 55 (R): CB 29.807 29.807 30.475 -0.668 RESID 55 (R): H 8.034 8.034 7.531 0.503 RESID 56 (K): N 118.622 118.622 118.636 -0.014 RESID 56 (K): HA 4.164 4.164 4.399 -0.235 RESID 56 (K): C 177.418 177.418 177.415 0.003 RESID 56 (K): CA 57.517 57.517 56.630 0.887 RESID 56 (K): CB 32.808 32.808 33.242 -0.434 RESID 56 (K): H 7.804 7.804 7.706 0.098 RESID 57 (K): N 118.937 118.937 117.046 1.891 RESID 57 (K): HA 4.258 4.258 3.934 0.324 RESID 57 (K): C 177.029 177.029 176.843 0.186 RESID 57 (K): CA 56.610 56.610 58.025 -1.415 RESID 57 (K): CB 32.878 32.878 31.643 1.234 RESID 57 (K): H 7.974 7.974 8.156 -0.182 RESID 58 (G): N 107.785 107.785 108.015 -0.230 RESID 58 (G): C 173.543 173.543 174.290 -0.747 RESID 58 (G): CA 45.473 45.473 45.458 0.015 RESID 58 (G): H 8.136 8.136 8.574 -0.438 RESID 59 (H): N 117.024 117.024 117.359 -0.335 RESID 59 (H): HA 4.622 4.622 4.771 -0.149 RESID 59 (H): C 174.183 174.183 174.265 -0.082 RESID 59 (H): CA 55.281 55.281 55.923 -0.642 RESID 59 (H): CB 29.081 29.081 32.306 -3.225 RESID 59 (H): H 8.163 8.163 8.158 0.005 RESID 60 (H): N 118.841 118.841 117.370 1.471 RESID 60 (H): HA 4.630 4.630 4.645 -0.015 RESID 60 (H): C 174.157 174.157 174.126 0.031 RESID 60 (H): CA 55.340 55.340 56.392 -1.052 RESID 60 (H): CB 29.104 29.104 30.605 -1.500 RESID 60 (H): H 8.507 8.507 8.779 -0.272 RESID 61 (H): N 119.636 119.636 118.705 0.931 RESID 61 (H): HA 4.654 4.654 4.210 0.444 RESID 61 (H): C 174.095 174.095 173.822 0.273 RESID 61 (H): CA 55.329 55.329 56.610 -1.281 RESID 61 (H): CB 29.234 29.234 28.600 0.634 RESID 61 (H): H 8.613 8.613 8.723 -0.110 RESID 62 (H): N 120.286 120.286 118.749 1.537 RESID 62 (H): HA 4.660 4.660 4.718 -0.058 RESID 62 (H): C 173.928 173.928 173.046 0.882 RESID 62 (H): CA 55.356 55.356 55.193 0.163 RESID 62 (H): CB 29.329 29.329 31.854 -2.525 RESID 62 (H): H 8.680 8.680 8.104 0.576 RESID 63 (H): N 120.408 120.408 121.199 -0.791 RESID 63 (H): HA 4.649 4.649 4.333 0.316 RESID 63 (H): C 173.437 173.437 174.252 -0.815 RESID 63 (H): CA 55.564 55.564 55.919 -0.355 RESID 63 (H): CB 29.483 29.483 29.330 0.153 RESID 63 (H): H 8.541 8.541 8.720 -0.179 N HA C CA CB H RESID 3 (E): -1.370 0.179 -0.749 -0.778 -0.647 0.140 RESID 4 (G): 4.541 ----- 0.506 1.123 ----- -0.006 RESID 5 (G): -0.936 ----- -0.343 0.600 ----- 0.302 RESID 6 (D): -0.587 0.179 -1.448 -0.770 -2.038 -0.019 RESID 7 (F): 5.133 0.477 1.894 0.322 0.774 0.066 RESID 8 (D): -2.761 0.717 0.583 -0.088 -2.068 0.680 RESID 9 (N): -5.071 0.362 0.426 1.127 0.139 0.765 RESID 10 (Y): 2.011 0.321 0.005 -1.551 1.910 0.131 RESID 11 (Y): -1.657 0.184 -0.472 -0.821 0.104 -0.621 RESID 12 (G): -0.803 ----- -1.323 -0.510 ----- -0.734 RESID 13 (A): 1.071 0.213 -1.049 -0.858 0.763 -0.368 RESID 14 (D): -0.779 0.261 -2.380 -2.795 -0.722 -0.199 RESID 15 (N): 1.352 0.101 -0.039 -0.929 0.415 0.515 RESID 16 (Q): 2.443 -0.082 2.093 1.386 -0.445 0.488 RESID 17 (S): 0.319 -0.226 1.879 2.393 -1.712 0.426 RESID 18 (E): 0.079 -0.177 0.443 -1.229 -0.075 -0.551 RESID 19 (C): -5.476 -0.181 -0.298 -0.834 -2.774 -0.559 RESID 20 (E): 1.952 -0.359 0.926 0.289 -1.754 -0.497 RESID 21 (Y): 1.939 -0.740 1.423 0.703 -0.943 -0.170 RESID 22 (T): -1.491 0.131 -1.277 1.438 0.327 0.129 RESID 23 (D): -1.961 0.095 -0.789 -2.035 -1.807 -0.478 RESID 24 (W): 4.404 -0.437 0.255 2.280 0.522 0.068 RESID 25 (K): -1.281 0.833 0.490 -0.455 0.212 0.762 RESID 26 (S): 4.077 0.206 0.152 0.544 0.252 0.239 RESID 27 (S): -0.929 0.185 0.614 -0.623 2.482 -0.475 RESID 28 (G): 1.783 ----- 0.846 0.967 ----- 0.471 RESID 29 (A): -0.549 -0.327 1.249 0.523 0.353 0.440 RESID 30 (L): 0.086 -0.259 0.950 1.167 -0.569 -0.053 RESID 31 (I): -2.890 -0.259 ----- 2.670 0.009 -0.185 RESID 32 (P): ----- -0.130 ----- 0.905 0.281 ----- RESID 33 (A): -2.273 -0.261 -0.870 2.321 -1.344 0.224 RESID 34 (I): -2.290 0.016 0.094 0.012 -0.549 0.763 RESID 35 (Y): -0.825 -0.278 1.423 1.371 -1.013 0.238 RESID 36 (M): -1.595 -0.219 1.309 0.748 -1.677 0.160 RESID 37 (L): 1.618 -0.225 0.412 1.670 -0.291 0.206 RESID 38 (V): 0.844 -0.411 2.007 3.614 -0.401 0.935 RESID 39 (F): -0.935 0.125 2.806 0.695 -0.175 0.493 RESID 40 (L): 8.179 -0.051 3.251 2.621 0.589 0.954 RESID 41 (L): -0.090 -0.481 2.077 2.842 -0.633 1.294 RESID 42 (G): -1.387 ----- 0.331 0.248 ----- 0.445 RESID 43 (T): -2.397 -0.139 0.171 0.172 0.046 0.539 RESID 44 (T): -6.018 0.435 -0.526 -3.152 1.007 -0.008 RESID 45 (G): 0.058 ----- 0.219 -0.322 ----- -0.218 RESID 46 (N): 0.198 0.002 0.533 2.002 -0.570 0.334 RESID 47 (G): -0.424 ----- 0.594 0.722 ----- 0.357 RESID 48 (L): 2.906 -0.321 1.028 1.765 -0.739 0.812 RESID 49 (V): -1.374 0.009 0.106 0.164 -0.117 -0.317 RESID 50 (L): 1.541 -0.294 0.255 0.902 0.211 0.047 RESID 51 (W): -1.821 0.132 -1.037 0.672 0.341 0.709 RESID 52 (T): -1.470 1.199 -0.108 0.913 1.014 0.364 RESID 53 (V): -0.692 -0.136 0.474 1.657 1.107 0.238 RESID 54 (F): -2.603 -0.254 0.803 1.003 -0.715 -0.327 RESID 55 (R): 0.382 -0.460 0.388 0.906 -0.668 0.503 RESID 56 (K): -0.014 -0.235 0.003 0.887 -0.434 0.098 RESID 57 (K): 1.891 0.324 0.186 -1.415 1.234 -0.182 RESID 58 (G): -0.230 ----- -0.747 0.015 ----- -0.438 RESID 59 (H): -0.335 -0.149 -0.082 -0.642 -3.225 0.005 RESID 60 (H): 1.471 -0.015 0.031 -1.052 -1.500 -0.272 RESID 61 (H): 0.931 0.444 0.273 -1.281 0.634 -0.110 RESID 62 (H): 1.537 -0.058 0.882 0.163 -2.525 0.576 RESID 63 (H): -0.791 0.316 -0.815 -0.355 0.153 -0.179 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 61 Average Difference: 0.061 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 67 Average Difference: -0.029 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 60 Average Difference: -0.313 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 62 Average Difference: -0.388 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 54 Average Difference: 0.330 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 61 Average Difference: -0.153 +/- 0.445 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 124.078 -0.646 RESID 2 (E): HA 4.409 4.409 4.508 -0.099 RESID 2 (E): C 175.510 175.510 176.271 -0.761 RESID 2 (E): CA 56.216 56.216 56.116 0.100 RESID 2 (E): CB 29.538 29.538 29.296 0.242 RESID 2 (E): H 8.824 8.824 8.629 0.195 RESID 3 (E): N 121.813 121.813 122.204 -0.391 RESID 3 (E): HA 4.378 4.378 4.209 0.169 RESID 3 (E): C 176.299 176.299 177.147 -0.848 RESID 3 (E): CA 56.292 56.292 56.777 -0.485 RESID 3 (E): CB 29.452 29.452 30.305 -0.853 RESID 3 (E): H 8.546 8.546 8.275 0.271 RESID 4 (G): N 109.619 109.619 108.090 1.529 RESID 4 (G): C 174.449 174.449 173.423 1.026 RESID 4 (G): CA 45.530 45.530 44.864 0.666 RESID 4 (G): H 8.463 8.463 8.546 -0.083 RESID 5 (G): N 108.241 108.241 108.490 -0.249 RESID 5 (G): C 173.965 173.965 174.104 -0.139 RESID 5 (G): CA 45.452 45.452 44.713 0.739 RESID 5 (G): H 8.220 8.220 7.730 0.490 RESID 6 (D): N 119.184 119.184 121.079 -1.895 RESID 6 (D): HA 4.598 4.598 4.475 0.123 RESID 6 (D): C 175.801 175.801 177.327 -1.526 RESID 6 (D): CA 53.912 53.912 56.129 -2.217 RESID 6 (D): CB 39.335 39.335 41.287 -1.952 RESID 6 (D): H 8.329 8.329 8.685 -0.356 RESID 7 (F): N 119.589 119.589 113.681 5.908 RESID 7 (F): HA 4.480 4.480 4.637 -0.157 RESID 7 (F): C 175.881 175.881 174.133 1.748 RESID 7 (F): CA 58.821 58.821 57.932 0.889 RESID 7 (F): CB 39.082 39.082 40.264 -1.182 RESID 7 (F): H 8.342 8.342 7.527 0.815 RESID 8 (D): N 118.430 118.430 122.055 -3.625 RESID 8 (D): HA 4.456 4.456 3.467 0.989 RESID 8 (D): C 175.642 175.642 175.581 0.061 RESID 8 (D): CA 54.603 54.603 54.635 -0.032 RESID 8 (D): CB 38.584 38.584 39.667 -1.083 RESID 8 (D): H 8.223 8.223 7.613 0.610 RESID 9 (N): N 117.097 117.097 122.483 -5.386 RESID 9 (N): HA 4.559 4.559 4.685 -0.126 RESID 9 (N): C 175.264 175.264 176.121 -0.857 RESID 9 (N): CA 53.844 53.844 53.970 -0.126 RESID 9 (N): CB 38.715 38.715 39.206 -0.491 RESID 9 (N): H 8.069 8.069 8.040 0.029 RESID 10 (Y): N 119.007 119.007 119.490 -0.483 RESID 10 (Y): HA 4.349 4.349 4.345 0.004 RESID 10 (Y): C 175.387 175.387 175.586 -0.199 RESID 10 (Y): CA 59.194 59.194 60.052 -0.858 RESID 10 (Y): CB 38.828 38.828 38.773 0.055 RESID 10 (Y): H 7.901 7.901 7.992 -0.091 RESID 11 (Y): N 117.992 117.992 116.475 1.517 RESID 11 (Y): HA 4.443 4.443 4.205 0.238 RESID 11 (Y): C 175.765 175.765 176.553 -0.788 RESID 11 (Y): CA 58.372 58.372 58.859 -0.487 RESID 11 (Y): CB 38.794 38.794 39.075 -0.281 RESID 11 (Y): H 7.885 7.885 7.685 0.200 RESID 12 (G): N 108.601 108.601 108.193 0.408 RESID 12 (G): C 173.934 173.934 173.565 0.369 RESID 12 (G): CA 45.489 45.489 45.941 -0.452 RESID 12 (G): H 7.861 7.861 8.917 -1.056 RESID 13 (A): N 122.926 122.926 122.526 0.400 RESID 13 (A): HA 4.279 4.279 4.410 -0.131 RESID 13 (A): C 177.457 177.457 178.383 -0.926 RESID 13 (A): CA 52.782 52.782 52.760 0.022 RESID 13 (A): CB 19.447 19.447 19.529 -0.082 RESID 13 (A): H 7.985 7.985 7.711 0.274 RESID 14 (D): N 117.380 117.380 119.323 -1.943 RESID 14 (D): HA 4.640 4.640 4.438 0.202 RESID 14 (D): C 175.428 175.428 178.056 -2.628 RESID 14 (D): CA 53.672 53.672 56.944 -3.272 RESID 14 (D): CB 39.365 39.365 40.123 -0.757 RESID 14 (D): H 8.330 8.330 8.629 -0.299 RESID 15 (N): N 118.465 118.465 115.345 3.120 RESID 15 (N): HA 4.639 4.639 4.488 0.151 RESID 15 (N): C 175.467 175.467 175.893 -0.426 RESID 15 (N): CA 53.657 53.657 55.210 -1.553 RESID 15 (N): CB 38.968 38.968 38.296 0.672 RESID 15 (N): H 8.207 8.207 8.173 0.034 RESID 16 (Q): N 119.741 119.741 117.407 2.334 RESID 16 (Q): HA 4.315 4.315 4.478 -0.163 RESID 16 (Q): C 176.350 176.350 175.064 1.286 RESID 16 (Q): CA 56.640 56.640 55.618 1.022 RESID 16 (Q): CB 29.096 29.096 28.671 0.425 RESID 16 (Q): H 8.292 8.292 7.749 0.543 RESID 17 (S): N 115.772 115.772 115.653 0.119 RESID 17 (S): HA 4.390 4.390 4.658 -0.268 RESID 17 (S): C 174.799 174.799 173.121 1.678 RESID 17 (S): CA 59.165 59.165 57.190 1.975 RESID 17 (S): CB 63.651 63.651 64.880 -1.230 RESID 17 (S): H 8.224 8.224 8.011 0.213 RESID 18 (E): N 121.211 121.211 122.796 -1.585 RESID 18 (E): HA 4.318 4.318 4.278 0.040 RESID 18 (E): C 176.201 176.201 175.707 0.494 RESID 18 (E): CA 56.725 56.725 57.952 -1.227 RESID 18 (E): CB 28.965 28.965 28.815 0.150 RESID 18 (E): H 8.285 8.285 8.637 -0.352 RESID 19 (C): N 118.653 118.653 122.468 -3.815 RESID 19 (C): HA 4.423 4.423 4.572 -0.149 RESID 19 (C): C 174.698 174.698 174.832 -0.134 RESID 19 (C): CA 59.075 59.075 59.017 0.058 RESID 19 (C): CB 27.850 27.850 29.914 -2.064 RESID 19 (C): H 8.202 8.202 8.944 -0.742 RESID 20 (E): N 121.851 121.851 117.780 4.071 RESID 20 (E): HA 4.265 4.265 4.493 -0.228 RESID 20 (E): C 176.100 176.100 174.846 1.254 RESID 20 (E): CA 56.822 56.822 56.111 0.711 RESID 20 (E): CB 28.976 28.976 29.773 -0.797 RESID 20 (E): H 8.349 8.349 8.468 -0.119 RESID 21 (Y): N 118.491 118.491 119.185 -0.694 RESID 21 (Y): HA 4.418 4.418 5.162 -0.744 RESID 21 (Y): C 175.881 175.881 175.266 0.615 RESID 21 (Y): CA 58.731 58.731 58.248 0.483 RESID 21 (Y): CB 38.626 38.626 39.624 -0.998 RESID 21 (Y): H 7.974 7.974 8.415 -0.441 RESID 22 (T): N 112.161 112.161 113.145 -0.984 RESID 22 (T): HA 4.105 4.105 4.369 -0.264 RESID 22 (T): C 174.666 174.666 173.355 1.311 RESID 22 (T): CA 63.190 63.190 62.368 0.822 RESID 22 (T): CB 69.306 69.306 69.169 0.137 RESID 22 (T): H 7.747 7.747 8.145 -0.398 RESID 23 (D): N 120.529 120.529 120.216 0.313 RESID 23 (D): HA 4.654 4.654 4.688 -0.034 RESID 23 (D): C 176.119 176.119 176.621 -0.502 RESID 23 (D): CA 53.903 53.903 54.432 -0.529 RESID 23 (D): CB 39.138 39.138 40.688 -1.550 RESID 23 (D): H 8.114 8.114 8.459 -0.345 RESID 24 (W): N 121.466 121.466 118.108 3.358 RESID 24 (W): HA 4.476 4.476 4.762 -0.286 RESID 24 (W): C 176.578 176.578 176.348 0.230 RESID 24 (W): CA 58.311 58.311 57.446 0.865 RESID 24 (W): CB 29.186 29.186 29.925 -0.739 RESID 24 (W): H 8.034 8.034 7.526 0.508 RESID 25 (K): N 119.430 119.430 119.441 -0.011 RESID 25 (K): HA 4.045 4.045 2.700 1.345 RESID 25 (K): C 176.798 176.798 175.392 1.406 RESID 25 (K): CA 57.761 57.761 57.431 0.331 RESID 25 (K): CB 32.409 32.409 30.720 1.689 RESID 25 (K): H 7.880 7.880 6.406 1.474 RESID 26 (S): N 113.780 113.780 114.365 -0.585 RESID 26 (S): HA 4.461 4.461 4.538 -0.077 RESID 26 (S): C 174.957 174.957 174.226 0.731 RESID 26 (S): CA 58.760 58.760 57.560 1.200 RESID 26 (S): CB 63.889 63.889 65.299 -1.410 RESID 26 (S): H 7.893 7.893 7.828 0.065 RESID 27 (S): N 116.730 116.730 121.290 -4.560 RESID 27 (S): HA 4.328 4.328 4.482 -0.154 RESID 27 (S): C 175.563 175.563 174.446 1.117 RESID 27 (S): CA 59.856 59.856 57.702 2.154 RESID 27 (S): CB 63.819 63.819 60.782 3.037 RESID 27 (S): H 8.137 8.137 8.932 -0.795 RESID 28 (G): N 110.734 110.734 110.201 0.533 RESID 28 (G): C 174.314 174.314 173.655 0.659 RESID 28 (G): CA 46.125 46.125 45.121 1.004 RESID 28 (G): H 8.477 8.477 7.690 0.787 RESID 29 (A): N 121.690 121.690 118.594 3.096 RESID 29 (A): HA 4.289 4.289 3.943 0.346 RESID 29 (A): C 177.330 177.330 176.557 0.773 RESID 29 (A): CA 53.174 53.174 52.699 0.475 RESID 29 (A): CB 19.884 19.884 17.631 2.253 RESID 29 (A): H 8.189 8.189 7.971 0.218 RESID 30 (L): N 117.292 117.292 119.022 -1.730 RESID 30 (L): HA 4.079 4.079 4.482 -0.403 RESID 30 (L): C 177.377 177.377 177.770 -0.393 RESID 30 (L): CA 58.234 58.234 55.205 3.029 RESID 30 (L): CB 42.414 42.414 41.694 0.720 RESID 30 (L): H 7.873 7.873 8.246 -0.373 RESID 31 (I): N 116.517 116.517 120.349 -3.832 RESID 31 (I): HA 3.883 3.883 4.474 -0.591 RESID 31 (I): CA 66.266 66.266 63.412 2.854 RESID 31 (I): CB 34.756 34.756 34.606 0.150 RESID 31 (I): H 8.262 8.262 8.086 0.176 RESID 32 (P): HA 4.212 4.212 4.431 -0.219 RESID 32 (P): CA 65.993 65.993 65.064 0.929 RESID 32 (P): CB 30.992 30.992 30.730 0.262 RESID 33 (A): N 118.208 118.208 117.809 0.399 RESID 33 (A): HA 4.066 4.066 4.401 -0.335 RESID 33 (A): C 178.814 178.814 178.342 0.472 RESID 33 (A): CA 55.689 55.689 52.705 2.984 RESID 33 (A): CB 18.379 18.379 19.880 -1.501 RESID 33 (A): H 7.613 7.613 7.367 0.246 RESID 34 (I): N 117.730 117.730 121.242 -3.512 RESID 34 (I): HA 3.665 3.665 3.603 0.062 RESID 34 (I): C 177.826 177.826 177.392 0.434 RESID 34 (I): CA 65.154 65.154 65.954 -0.800 RESID 34 (I): CB 37.283 37.283 38.288 -1.006 RESID 34 (I): H 8.259 8.259 7.645 0.614 RESID 35 (Y): N 118.693 118.693 118.502 0.191 RESID 35 (Y): HA 4.093 4.093 4.183 -0.090 RESID 35 (Y): C 177.885 177.885 177.000 0.885 RESID 35 (Y): CA 61.638 61.638 60.565 1.073 RESID 35 (Y): CB 37.924 37.924 38.298 -0.374 RESID 35 (Y): H 8.347 8.347 7.660 0.687 RESID 36 (M): N 117.356 117.356 118.809 -1.453 RESID 36 (M): HA 4.220 4.220 3.671 0.549 RESID 36 (M): C 177.903 177.903 177.985 -0.082 RESID 36 (M): CA 58.653 58.653 58.096 0.557 RESID 36 (M): CB 32.172 32.172 32.571 -0.399 RESID 36 (M): H 8.252 8.252 7.605 0.647 RESID 37 (L): N 119.978 119.978 119.316 0.662 RESID 37 (L): HA 4.028 4.028 4.133 -0.105 RESID 37 (L): C 178.393 178.393 178.841 -0.448 RESID 37 (L): CA 58.642 58.642 57.102 1.540 RESID 37 (L): CB 41.989 41.989 41.861 0.128 RESID 37 (L): H 8.301 8.301 8.361 -0.060 RESID 38 (V): N 117.991 117.991 119.941 -1.950 RESID 38 (V): HA 3.502 3.502 3.561 -0.059 RESID 38 (V): C 177.962 177.962 176.943 1.019 RESID 38 (V): CA 67.155 67.155 66.332 0.823 RESID 38 (V): CB 31.415 31.415 31.497 -0.081 RESID 38 (V): H 8.414 8.414 7.437 0.977 RESID 39 (F): N 119.830 119.830 118.927 0.903 RESID 39 (F): HA 4.178 4.178 4.135 0.043 RESID 39 (F): C 178.233 178.233 175.000 3.233 RESID 39 (F): CA 61.503 61.503 60.412 1.091 RESID 39 (F): CB 39.058 39.058 39.694 -0.636 RESID 39 (F): H 8.337 8.337 7.397 0.940 RESID 40 (L): N 119.985 119.985 111.054 8.931 RESID 40 (L): HA 3.966 3.966 4.766 -0.800 RESID 40 (L): C 179.279 179.279 176.013 3.266 RESID 40 (L): CA 57.872 57.872 53.853 4.019 RESID 40 (L): CB 42.387 42.387 42.705 -0.318 RESID 40 (L): H 8.603 8.603 7.663 0.940 RESID 41 (L): N 118.649 118.649 120.872 -2.223 RESID 41 (L): HA 4.044 4.044 4.527 -0.483 RESID 41 (L): C 178.670 178.670 175.890 2.780 RESID 41 (L): CA 57.683 57.683 55.474 2.209 RESID 41 (L): CB 41.931 41.931 42.839 -0.908 RESID 41 (L): H 8.486 8.486 7.355 1.131 RESID 42 (G): N 105.262 105.262 108.630 -3.368 RESID 42 (G): C 174.814 174.814 174.350 0.464 RESID 42 (G): CA 46.405 46.405 46.059 0.346 RESID 42 (G): H 8.289 8.289 8.259 0.030 RESID 43 (T): N 111.955 111.955 114.519 -2.564 RESID 43 (T): HA 4.243 4.243 4.445 -0.202 RESID 43 (T): C 175.888 175.888 175.331 0.557 RESID 43 (T): CA 63.505 63.505 63.217 0.288 RESID 43 (T): CB 69.598 69.598 70.702 -1.104 RESID 43 (T): H 7.891 7.891 7.894 -0.003 RESID 44 (T): N 111.997 111.997 117.978 -5.981 RESID 44 (T): HA 4.320 4.320 3.805 0.515 RESID 44 (T): C 175.543 175.543 176.087 -0.544 RESID 44 (T): CA 63.009 63.009 66.453 -3.444 RESID 44 (T): CB 69.881 69.881 68.770 1.111 RESID 44 (T): H 7.740 7.740 7.660 0.080 RESID 45 (G): N 109.564 109.564 109.130 0.434 RESID 45 (G): C 174.928 174.928 174.649 0.279 RESID 45 (G): CA 46.420 46.420 46.318 0.102 RESID 45 (G): H 8.243 8.243 8.469 -0.226 RESID 46 (N): N 117.851 117.851 119.085 -1.234 RESID 46 (N): HA 4.717 4.717 4.731 -0.014 RESID 46 (N): C 176.127 176.127 174.232 1.895 RESID 46 (N): CA 54.614 54.614 53.155 1.459 RESID 46 (N): CB 39.311 39.311 39.237 0.074 RESID 46 (N): H 8.170 8.170 7.852 0.318 RESID 47 (G): N 108.287 108.287 111.806 -3.519 RESID 47 (G): C 174.612 174.612 173.290 1.322 RESID 47 (G): CA 47.241 47.241 45.335 1.906 RESID 47 (G): H 8.663 8.663 8.671 -0.008 RESID 48 (L): N 120.479 120.479 120.153 0.326 RESID 48 (L): HA 4.268 4.268 4.625 -0.357 RESID 48 (L): C 179.407 179.407 178.313 1.094 RESID 48 (L): CA 57.592 57.592 56.068 1.524 RESID 48 (L): CB 41.738 41.738 42.090 -0.352 RESID 48 (L): H 8.149 8.149 7.689 0.460 RESID 49 (V): N 119.968 119.968 119.683 0.285 RESID 49 (V): HA 3.816 3.816 3.846 -0.030 RESID 49 (V): C 177.444 177.444 176.392 1.052 RESID 49 (V): CA 65.943 65.943 65.222 0.721 RESID 49 (V): CB 31.678 31.678 31.713 -0.035 RESID 49 (V): H 7.969 7.969 8.115 -0.146 RESID 50 (L): N 119.329 119.329 117.201 2.128 RESID 50 (L): HA 4.012 4.012 4.501 -0.489 RESID 50 (L): C 178.085 178.085 178.037 0.048 RESID 50 (L): CA 57.917 57.917 55.995 1.922 RESID 50 (L): CB 41.706 41.706 42.344 -0.638 RESID 50 (L): H 7.814 7.814 7.676 0.138 RESID 51 (W): N 118.186 118.186 122.534 -4.348 RESID 51 (W): HA 4.489 4.489 4.580 -0.091 RESID 51 (W): C 177.377 177.377 177.696 -0.319 RESID 51 (W): CA 60.058 60.058 60.327 -0.269 RESID 51 (W): CB 29.781 29.781 29.876 -0.095 RESID 51 (W): H 8.125 8.125 8.538 -0.413 RESID 52 (T): N 113.180 113.180 115.621 -2.441 RESID 52 (T): HA 3.787 3.787 2.312 1.475 RESID 52 (T): C 176.309 176.309 176.446 -0.137 RESID 52 (T): CA 66.473 66.473 66.325 0.148 RESID 52 (T): CB 68.865 68.865 67.846 1.019 RESID 52 (T): H 8.079 8.079 7.873 0.206 RESID 53 (V): N 119.953 119.953 119.673 0.280 RESID 53 (V): HA 3.648 3.648 3.651 -0.003 RESID 53 (V): C 177.252 177.252 177.121 0.131 RESID 53 (V): CA 66.086 66.086 65.419 0.667 RESID 53 (V): CB 31.704 31.704 31.749 -0.045 RESID 53 (V): H 7.913 7.913 7.835 0.078 RESID 54 (F): N 118.204 118.204 119.500 -1.296 RESID 54 (F): HA 4.247 4.247 4.125 0.122 RESID 54 (F): C 177.144 177.144 176.487 0.657 RESID 54 (F): CA 60.454 60.454 60.940 -0.486 RESID 54 (F): CB 39.116 39.116 39.134 -0.018 RESID 54 (F): H 8.030 8.030 7.978 0.052 RESID 55 (R): N 117.725 117.725 116.741 0.984 RESID 55 (R): HA 3.884 3.884 4.221 -0.337 RESID 55 (R): C 177.443 177.443 178.069 -0.626 RESID 55 (R): CA 57.554 57.554 56.835 0.719 RESID 55 (R): CB 29.807 29.807 29.988 -0.181 RESID 55 (R): H 8.034 8.034 7.635 0.399 RESID 56 (K): N 118.622 118.622 119.735 -1.113 RESID 56 (K): HA 4.164 4.164 3.982 0.182 RESID 56 (K): C 177.418 177.418 177.544 -0.126 RESID 56 (K): CA 57.517 57.517 58.043 -0.526 RESID 56 (K): CB 32.808 32.808 31.917 0.891 RESID 56 (K): H 7.804 7.804 7.469 0.335 RESID 57 (K): N 118.937 118.937 116.704 2.233 RESID 57 (K): HA 4.258 4.258 3.937 0.321 RESID 57 (K): C 177.029 177.029 177.717 -0.688 RESID 57 (K): CA 56.610 56.610 57.968 -1.358 RESID 57 (K): CB 32.878 32.878 32.696 0.182 RESID 57 (K): H 7.974 7.974 7.411 0.563 RESID 58 (G): N 107.785 107.785 106.414 1.371 RESID 58 (G): C 173.543 173.543 175.259 -1.716 RESID 58 (G): CA 45.473 45.473 45.115 0.358 RESID 58 (G): H 8.136 8.136 7.987 0.149 RESID 59 (H): N 117.024 117.024 121.212 -4.188 RESID 59 (H): HA 4.622 4.622 4.452 0.170 RESID 59 (H): C 174.183 174.183 174.844 -0.661 RESID 59 (H): CA 55.281 55.281 56.902 -1.621 RESID 59 (H): CB 29.081 29.081 29.754 -0.673 RESID 59 (H): H 8.163 8.163 8.200 -0.037 RESID 60 (H): N 118.841 118.841 118.937 -0.096 RESID 60 (H): HA 4.630 4.630 4.569 0.061 RESID 60 (H): C 174.157 174.157 172.853 1.304 RESID 60 (H): CA 55.340 55.340 56.303 -0.963 RESID 60 (H): CB 29.104 29.104 30.655 -1.551 RESID 60 (H): H 8.507 8.507 8.268 0.239 RESID 61 (H): N 119.636 119.636 116.019 3.617 RESID 61 (H): HA 4.654 4.654 4.477 0.177 RESID 61 (H): C 174.095 174.095 173.603 0.492 RESID 61 (H): CA 55.329 55.329 56.211 -0.882 RESID 61 (H): CB 29.234 29.234 32.159 -2.925 RESID 61 (H): H 8.613 8.613 8.336 0.277 RESID 62 (H): N 120.286 120.286 125.724 -5.438 RESID 62 (H): HA 4.660 4.660 4.939 -0.279 RESID 62 (H): C 173.928 173.928 173.998 -0.070 RESID 62 (H): CA 55.356 55.356 56.623 -1.267 RESID 62 (H): CB 29.329 29.329 29.750 -0.420 RESID 62 (H): H 8.680 8.680 8.730 -0.050 RESID 63 (H): N 120.408 120.408 122.518 -2.110 RESID 63 (H): HA 4.649 4.649 4.691 -0.042 RESID 63 (H): C 173.437 173.437 174.589 -1.152 RESID 63 (H): CA 55.564 55.564 56.549 -0.985 RESID 63 (H): CB 29.483 29.483 29.268 0.214 RESID 63 (H): H 8.541 8.541 8.540 0.001 N HA C CA CB H RESID 3 (E): -0.391 0.169 -0.848 -0.485 -0.853 0.271 RESID 4 (G): 1.529 ----- 1.026 0.666 ----- -0.083 RESID 5 (G): -0.249 ----- -0.139 0.739 ----- 0.490 RESID 6 (D): -1.895 0.123 -1.526 -2.217 -1.952 -0.356 RESID 7 (F): 5.908 -0.157 1.748 0.889 -1.182 0.815 RESID 8 (D): -3.625 0.989 0.061 -0.032 -1.083 0.610 RESID 9 (N): -5.386 -0.126 -0.857 -0.126 -0.491 0.029 RESID 10 (Y): -0.483 0.004 -0.199 -0.858 0.055 -0.091 RESID 11 (Y): 1.517 0.238 -0.788 -0.487 -0.281 0.200 RESID 12 (G): 0.408 ----- 0.369 -0.452 ----- -1.056 RESID 13 (A): 0.400 -0.131 -0.926 0.022 -0.082 0.274 RESID 14 (D): -1.943 0.202 -2.628 -3.272 -0.757 -0.299 RESID 15 (N): 3.120 0.151 -0.426 -1.553 0.672 0.034 RESID 16 (Q): 2.334 -0.163 1.286 1.022 0.425 0.543 RESID 17 (S): 0.119 -0.268 1.678 1.975 -1.230 0.213 RESID 18 (E): -1.585 0.040 0.494 -1.227 0.150 -0.352 RESID 19 (C): -3.815 -0.149 -0.134 0.058 -2.064 -0.742 RESID 20 (E): 4.071 -0.228 1.254 0.711 -0.797 -0.119 RESID 21 (Y): -0.694 -0.744 0.615 0.483 -0.998 -0.441 RESID 22 (T): -0.984 -0.264 1.311 0.822 0.137 -0.398 RESID 23 (D): 0.313 -0.034 -0.502 -0.529 -1.550 -0.345 RESID 24 (W): 3.358 -0.286 0.230 0.865 -0.739 0.508 RESID 25 (K): -0.011 1.345 1.406 0.331 1.689 1.474 RESID 26 (S): -0.585 -0.077 0.731 1.200 -1.410 0.065 RESID 27 (S): -4.560 -0.154 1.117 2.154 3.037 -0.795 RESID 28 (G): 0.533 ----- 0.659 1.004 ----- 0.787 RESID 29 (A): 3.096 0.346 0.773 0.475 2.253 0.218 RESID 30 (L): -1.730 -0.403 -0.393 3.029 0.720 -0.373 RESID 31 (I): -3.832 -0.591 ----- 2.854 0.150 0.176 RESID 32 (P): ----- -0.219 ----- 0.929 0.262 ----- RESID 33 (A): 0.399 -0.335 0.472 2.984 -1.501 0.246 RESID 34 (I): -3.512 0.062 0.434 -0.800 -1.006 0.614 RESID 35 (Y): 0.191 -0.090 0.885 1.073 -0.374 0.687 RESID 36 (M): -1.453 0.549 -0.082 0.557 -0.399 0.647 RESID 37 (L): 0.662 -0.105 -0.448 1.540 0.128 -0.060 RESID 38 (V): -1.950 -0.059 1.019 0.823 -0.081 0.977 RESID 39 (F): 0.903 0.043 3.233 1.091 -0.636 0.940 RESID 40 (L): 8.931 -0.800 3.266 4.019 -0.318 0.940 RESID 41 (L): -2.223 -0.483 2.780 2.209 -0.908 1.131 RESID 42 (G): -3.368 ----- 0.464 0.346 ----- 0.030 RESID 43 (T): -2.564 -0.202 0.557 0.288 -1.104 -0.003 RESID 44 (T): -5.981 0.515 -0.544 -3.444 1.111 0.080 RESID 45 (G): 0.434 ----- 0.279 0.102 ----- -0.226 RESID 46 (N): -1.234 -0.014 1.895 1.459 0.074 0.318 RESID 47 (G): -3.519 ----- 1.322 1.906 ----- -0.008 RESID 48 (L): 0.326 -0.357 1.094 1.524 -0.352 0.460 RESID 49 (V): 0.285 -0.030 1.052 0.721 -0.035 -0.146 RESID 50 (L): 2.128 -0.489 0.048 1.922 -0.638 0.138 RESID 51 (W): -4.348 -0.091 -0.319 -0.269 -0.095 -0.413 RESID 52 (T): -2.441 1.475 -0.137 0.148 1.019 0.206 RESID 53 (V): 0.280 -0.003 0.131 0.667 -0.045 0.078 RESID 54 (F): -1.296 0.122 0.657 -0.486 -0.018 0.052 RESID 55 (R): 0.984 -0.337 -0.626 0.719 -0.181 0.399 RESID 56 (K): -1.113 0.182 -0.126 -0.526 0.891 0.335 RESID 57 (K): 2.233 0.321 -0.688 -1.358 0.182 0.563 RESID 58 (G): 1.371 ----- -1.716 0.358 ----- 0.149 RESID 59 (H): -4.188 0.170 -0.661 -1.621 -0.673 -0.037 RESID 60 (H): -0.096 0.061 1.304 -0.963 -1.551 0.239 RESID 61 (H): 3.617 0.177 0.492 -0.882 -2.925 0.277 RESID 62 (H): -5.438 -0.279 -0.070 -1.267 -0.420 -0.050 RESID 63 (H): -2.110 -0.042 -1.152 -0.985 0.214 0.001 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 61 Average Difference: 0.488 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 67 Average Difference: -0.010 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 60 Average Difference: -0.324 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 62 Average Difference: -0.338 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 54 Average Difference: 0.284 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 61 Average Difference: -0.164 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.926 0.506 RESID 2 (E): HA 4.409 4.409 4.296 0.113 RESID 2 (E): C 175.510 175.510 175.556 -0.046 RESID 2 (E): CA 56.216 56.216 55.802 0.414 RESID 2 (E): CB 29.538 29.538 27.983 1.555 RESID 2 (E): H 8.824 8.824 8.653 0.171 RESID 3 (E): N 121.813 121.813 120.221 1.592 RESID 3 (E): HA 4.378 4.378 4.143 0.235 RESID 3 (E): C 176.299 176.299 177.676 -1.377 RESID 3 (E): CA 56.292 56.292 56.925 -0.633 RESID 3 (E): CB 29.452 29.452 30.106 -0.654 RESID 3 (E): H 8.546 8.546 7.671 0.875 RESID 4 (G): N 109.619 109.619 111.698 -2.079 RESID 4 (G): C 174.449 174.449 173.912 0.537 RESID 4 (G): CA 45.530 45.530 45.528 0.002 RESID 4 (G): H 8.463 8.463 8.880 -0.417 RESID 5 (G): N 108.241 108.241 106.914 1.327 RESID 5 (G): C 173.965 173.965 173.239 0.726 RESID 5 (G): CA 45.452 45.452 45.078 0.374 RESID 5 (G): H 8.220 8.220 7.738 0.482 RESID 6 (D): N 119.184 119.184 119.546 -0.362 RESID 6 (D): HA 4.598 4.598 4.393 0.205 RESID 6 (D): C 175.801 175.801 176.835 -1.034 RESID 6 (D): CA 53.912 53.912 55.925 -2.013 RESID 6 (D): CB 39.335 39.335 41.357 -2.022 RESID 6 (D): H 8.329 8.329 8.398 -0.069 RESID 7 (F): N 119.589 119.589 116.398 3.191 RESID 7 (F): HA 4.480 4.480 4.665 -0.185 RESID 7 (F): C 175.881 175.881 174.882 0.999 RESID 7 (F): CA 58.821 58.821 58.072 0.749 RESID 7 (F): CB 39.082 39.082 40.314 -1.232 RESID 7 (F): H 8.342 8.342 7.564 0.778 RESID 8 (D): N 118.430 118.430 120.671 -2.241 RESID 8 (D): HA 4.456 4.456 3.269 1.187 RESID 8 (D): C 175.642 175.642 175.184 0.458 RESID 8 (D): CA 54.603 54.603 54.440 0.163 RESID 8 (D): CB 38.584 38.584 41.005 -2.421 RESID 8 (D): H 8.223 8.223 7.545 0.678 RESID 9 (N): N 117.097 117.097 117.603 -0.506 RESID 9 (N): HA 4.559 4.559 4.556 0.003 RESID 9 (N): C 175.264 175.264 175.727 -0.463 RESID 9 (N): CA 53.844 53.844 53.656 0.188 RESID 9 (N): CB 38.715 38.715 38.941 -0.226 RESID 9 (N): H 8.069 8.069 8.168 -0.099 RESID 10 (Y): N 119.007 119.007 118.742 0.265 RESID 10 (Y): HA 4.349 4.349 4.239 0.110 RESID 10 (Y): C 175.387 175.387 176.792 -1.405 RESID 10 (Y): CA 59.194 59.194 60.373 -1.179 RESID 10 (Y): CB 38.828 38.828 38.230 0.598 RESID 10 (Y): H 7.901 7.901 7.499 0.402 RESID 11 (Y): N 117.992 117.992 117.083 0.909 RESID 11 (Y): HA 4.443 4.443 4.104 0.339 RESID 11 (Y): C 175.765 175.765 176.813 -1.048 RESID 11 (Y): CA 58.372 58.372 59.002 -0.630 RESID 11 (Y): CB 38.794 38.794 37.772 1.022 RESID 11 (Y): H 7.885 7.885 7.728 0.157 RESID 12 (G): N 108.601 108.601 106.788 1.813 RESID 12 (G): C 173.934 173.934 173.777 0.157 RESID 12 (G): CA 45.489 45.489 45.449 0.040 RESID 12 (G): H 7.861 7.861 8.649 -0.788 RESID 13 (A): N 122.926 122.926 122.178 0.748 RESID 13 (A): HA 4.279 4.279 3.944 0.335 RESID 13 (A): C 177.457 177.457 177.430 0.027 RESID 13 (A): CA 52.782 52.782 52.744 0.038 RESID 13 (A): CB 19.447 19.447 18.104 1.343 RESID 13 (A): H 7.985 7.985 7.468 0.517 RESID 14 (D): N 117.380 117.380 120.852 -3.472 RESID 14 (D): HA 4.640 4.640 4.312 0.328 RESID 14 (D): C 175.428 175.428 177.971 -2.543 RESID 14 (D): CA 53.672 53.672 56.937 -3.265 RESID 14 (D): CB 39.365 39.365 40.749 -1.384 RESID 14 (D): H 8.330 8.330 8.733 -0.403 RESID 15 (N): N 118.465 118.465 117.006 1.459 RESID 15 (N): HA 4.639 4.639 4.438 0.201 RESID 15 (N): C 175.467 175.467 176.895 -1.428 RESID 15 (N): CA 53.657 53.657 55.611 -1.954 RESID 15 (N): CB 38.968 38.968 38.620 0.348 RESID 15 (N): H 8.207 8.207 8.343 -0.136 RESID 16 (Q): N 119.741 119.741 118.132 1.609 RESID 16 (Q): HA 4.315 4.315 4.480 -0.165 RESID 16 (Q): C 176.350 176.350 175.098 1.252 RESID 16 (Q): CA 56.640 56.640 55.135 1.505 RESID 16 (Q): CB 29.096 29.096 28.334 0.762 RESID 16 (Q): H 8.292 8.292 7.780 0.512 RESID 17 (S): N 115.772 115.772 115.662 0.110 RESID 17 (S): HA 4.390 4.390 4.677 -0.287 RESID 17 (S): C 174.799 174.799 172.894 1.905 RESID 17 (S): CA 59.165 59.165 56.913 2.252 RESID 17 (S): CB 63.651 63.651 65.801 -2.150 RESID 17 (S): H 8.224 8.224 7.885 0.339 RESID 18 (E): N 121.211 121.211 122.543 -1.332 RESID 18 (E): HA 4.318 4.318 4.308 0.010 RESID 18 (E): C 176.201 176.201 175.907 0.294 RESID 18 (E): CA 56.725 56.725 57.716 -0.991 RESID 18 (E): CB 28.965 28.965 29.640 -0.675 RESID 18 (E): H 8.285 8.285 8.576 -0.291 RESID 19 (C): N 118.653 118.653 123.555 -4.902 RESID 19 (C): HA 4.423 4.423 4.468 -0.045 RESID 19 (C): C 174.698 174.698 175.061 -0.363 RESID 19 (C): CA 59.075 59.075 59.827 -0.752 RESID 19 (C): CB 27.850 27.850 28.953 -1.103 RESID 19 (C): H 8.202 8.202 8.649 -0.447 RESID 20 (E): N 121.851 121.851 118.810 3.041 RESID 20 (E): HA 4.265 4.265 4.368 -0.103 RESID 20 (E): C 176.100 176.100 175.855 0.245 RESID 20 (E): CA 56.822 56.822 56.792 0.030 RESID 20 (E): CB 28.976 28.976 30.433 -1.457 RESID 20 (E): H 8.349 8.349 8.507 -0.158 RESID 21 (Y): N 118.491 118.491 120.379 -1.888 RESID 21 (Y): HA 4.418 4.418 4.646 -0.228 RESID 21 (Y): C 175.881 175.881 175.244 0.637 RESID 21 (Y): CA 58.731 58.731 58.667 0.064 RESID 21 (Y): CB 38.626 38.626 36.292 2.334 RESID 21 (Y): H 7.974 7.974 8.039 -0.065 RESID 22 (T): N 112.161 112.161 113.339 -1.178 RESID 22 (T): HA 4.105 4.105 4.232 -0.127 RESID 22 (T): C 174.666 174.666 174.778 -0.112 RESID 22 (T): CA 63.190 63.190 62.910 0.280 RESID 22 (T): CB 69.306 69.306 69.775 -0.469 RESID 22 (T): H 7.747 7.747 8.274 -0.527 RESID 23 (D): N 120.529 120.529 123.395 -2.866 RESID 23 (D): HA 4.654 4.654 4.506 0.148 RESID 23 (D): C 176.119 176.119 177.203 -1.084 RESID 23 (D): CA 53.903 53.903 57.642 -3.739 RESID 23 (D): CB 39.138 39.138 40.675 -1.537 RESID 23 (D): H 8.114 8.114 7.946 0.168 RESID 24 (W): N 121.466 121.466 119.234 2.232 RESID 24 (W): HA 4.476 4.476 4.463 0.013 RESID 24 (W): C 176.578 176.578 175.639 0.939 RESID 24 (W): CA 58.311 58.311 56.328 1.983 RESID 24 (W): CB 29.186 29.186 29.234 -0.048 RESID 24 (W): H 8.034 8.034 7.825 0.209 RESID 25 (K): N 119.430 119.430 121.456 -2.026 RESID 25 (K): HA 4.045 4.045 2.734 1.311 RESID 25 (K): C 176.798 176.798 175.978 0.820 RESID 25 (K): CA 57.761 57.761 56.423 1.338 RESID 25 (K): CB 32.409 32.409 32.552 -0.143 RESID 25 (K): H 7.880 7.880 7.150 0.730 RESID 26 (S): N 113.780 113.780 121.339 -7.559 RESID 26 (S): HA 4.461 4.461 4.219 0.242 RESID 26 (S): C 174.957 174.957 174.574 0.383 RESID 26 (S): CA 58.760 58.760 59.543 -0.783 RESID 26 (S): CB 63.889 63.889 63.550 0.339 RESID 26 (S): H 7.893 7.893 7.898 -0.005 RESID 27 (S): N 116.730 116.730 116.595 0.135 RESID 27 (S): HA 4.328 4.328 4.232 0.096 RESID 27 (S): C 175.563 175.563 173.934 1.629 RESID 27 (S): CA 59.856 59.856 59.425 0.431 RESID 27 (S): CB 63.819 63.819 62.636 1.183 RESID 27 (S): H 8.137 8.137 8.182 -0.045 RESID 28 (G): N 110.734 110.734 106.228 4.506 RESID 28 (G): C 174.314 174.314 173.517 0.797 RESID 28 (G): CA 46.125 46.125 44.958 1.167 RESID 28 (G): H 8.477 8.477 7.912 0.565 RESID 29 (A): N 121.690 121.690 122.739 -1.049 RESID 29 (A): HA 4.289 4.289 4.649 -0.360 RESID 29 (A): C 177.330 177.330 178.347 -1.017 RESID 29 (A): CA 53.174 53.174 53.409 -0.235 RESID 29 (A): CB 19.884 19.884 19.328 0.557 RESID 29 (A): H 8.189 8.189 8.095 0.094 RESID 30 (L): N 117.292 117.292 115.556 1.736 RESID 30 (L): HA 4.079 4.079 4.836 -0.757 RESID 30 (L): C 177.377 177.377 177.268 0.109 RESID 30 (L): CA 58.234 58.234 55.597 2.637 RESID 30 (L): CB 42.414 42.414 42.117 0.297 RESID 30 (L): H 7.873 7.873 8.054 -0.181 RESID 31 (I): N 116.517 116.517 120.879 -4.362 RESID 31 (I): HA 3.883 3.883 4.350 -0.467 RESID 31 (I): CA 66.266 66.266 63.661 2.605 RESID 31 (I): CB 34.756 34.756 34.796 -0.040 RESID 31 (I): H 8.262 8.262 8.150 0.112 RESID 32 (P): HA 4.212 4.212 4.365 -0.153 RESID 32 (P): CA 65.993 65.993 65.296 0.697 RESID 32 (P): CB 30.992 30.992 30.919 0.073 RESID 33 (A): N 118.208 118.208 119.643 -1.435 RESID 33 (A): HA 4.066 4.066 4.314 -0.248 RESID 33 (A): C 178.814 178.814 179.134 -0.320 RESID 33 (A): CA 55.689 55.689 53.673 2.016 RESID 33 (A): CB 18.379 18.379 19.569 -1.190 RESID 33 (A): H 7.613 7.613 7.447 0.166 RESID 34 (I): N 117.730 117.730 120.002 -2.272 RESID 34 (I): HA 3.665 3.665 3.658 0.007 RESID 34 (I): C 177.826 177.826 177.394 0.432 RESID 34 (I): CA 65.154 65.154 65.552 -0.398 RESID 34 (I): CB 37.283 37.283 38.078 -0.794 RESID 34 (I): H 8.259 8.259 7.337 0.922 RESID 35 (Y): N 118.693 118.693 118.070 0.623 RESID 35 (Y): HA 4.093 4.093 4.064 0.029 RESID 35 (Y): C 177.885 177.885 177.357 0.528 RESID 35 (Y): CA 61.638 61.638 61.206 0.432 RESID 35 (Y): CB 37.924 37.924 38.571 -0.646 RESID 35 (Y): H 8.347 8.347 7.696 0.651 RESID 36 (M): N 117.356 117.356 117.527 -0.171 RESID 36 (M): HA 4.220 4.220 4.174 0.046 RESID 36 (M): C 177.903 177.903 178.073 -0.170 RESID 36 (M): CA 58.653 58.653 57.926 0.727 RESID 36 (M): CB 32.172 32.172 32.629 -0.457 RESID 36 (M): H 8.252 8.252 7.914 0.338 RESID 37 (L): N 119.978 119.978 116.302 3.676 RESID 37 (L): HA 4.028 4.028 4.226 -0.198 RESID 37 (L): C 178.393 178.393 176.887 1.506 RESID 37 (L): CA 58.642 58.642 55.581 3.061 RESID 37 (L): CB 41.989 41.989 40.138 1.851 RESID 37 (L): H 8.301 8.301 8.191 0.110 RESID 38 (V): N 117.991 117.991 115.472 2.519 RESID 38 (V): HA 3.502 3.502 4.121 -0.619 RESID 38 (V): C 177.962 177.962 175.915 2.047 RESID 38 (V): CA 67.155 67.155 62.876 4.279 RESID 38 (V): CB 31.415 31.415 34.165 -2.750 RESID 38 (V): H 8.414 8.414 7.779 0.635 RESID 39 (F): N 119.830 119.830 121.273 -1.443 RESID 39 (F): HA 4.178 4.178 4.213 -0.035 RESID 39 (F): C 178.233 178.233 175.715 2.518 RESID 39 (F): CA 61.503 61.503 59.992 1.512 RESID 39 (F): CB 39.058 39.058 40.300 -1.242 RESID 39 (F): H 8.337 8.337 7.390 0.947 RESID 40 (L): N 119.985 119.985 113.255 6.730 RESID 40 (L): HA 3.966 3.966 4.001 -0.035 RESID 40 (L): C 179.279 179.279 176.641 2.638 RESID 40 (L): CA 57.872 57.872 55.452 2.420 RESID 40 (L): CB 42.387 42.387 42.186 0.201 RESID 40 (L): H 8.603 8.603 7.090 1.513 RESID 41 (L): N 118.649 118.649 117.132 1.517 RESID 41 (L): HA 4.044 4.044 4.492 -0.448 RESID 41 (L): C 178.670 178.670 176.735 1.935 RESID 41 (L): CA 57.683 57.683 54.761 2.922 RESID 41 (L): CB 41.931 41.931 42.732 -0.801 RESID 41 (L): H 8.486 8.486 7.620 0.866 RESID 42 (G): N 105.262 105.262 105.942 -0.680 RESID 42 (G): C 174.814 174.814 174.142 0.672 RESID 42 (G): CA 46.405 46.405 45.582 0.823 RESID 42 (G): H 8.289 8.289 7.633 0.656 RESID 43 (T): N 111.955 111.955 113.015 -1.060 RESID 43 (T): HA 4.243 4.243 4.373 -0.130 RESID 43 (T): C 175.888 175.888 175.138 0.750 RESID 43 (T): CA 63.505 63.505 62.963 0.542 RESID 43 (T): CB 69.598 69.598 69.944 -0.346 RESID 43 (T): H 7.891 7.891 7.660 0.231 RESID 44 (T): N 111.997 111.997 117.199 -5.202 RESID 44 (T): HA 4.320 4.320 4.327 -0.007 RESID 44 (T): C 175.543 175.543 175.271 0.272 RESID 44 (T): CA 63.009 63.009 64.665 -1.656 RESID 44 (T): CB 69.881 69.881 69.081 0.800 RESID 44 (T): H 7.740 7.740 7.831 -0.091 RESID 45 (G): N 109.564 109.564 108.686 0.878 RESID 45 (G): C 174.928 174.928 174.138 0.790 RESID 45 (G): CA 46.420 46.420 45.211 1.209 RESID 45 (G): H 8.243 8.243 8.464 -0.221 RESID 46 (N): N 117.851 117.851 115.702 2.149 RESID 46 (N): HA 4.717 4.717 4.816 -0.099 RESID 46 (N): C 176.127 176.127 175.773 0.354 RESID 46 (N): CA 54.614 54.614 52.964 1.650 RESID 46 (N): CB 39.311 39.311 38.965 0.346 RESID 46 (N): H 8.170 8.170 7.800 0.370 RESID 47 (G): N 108.287 108.287 106.898 1.389 RESID 47 (G): C 174.612 174.612 174.261 0.351 RESID 47 (G): CA 47.241 47.241 45.199 2.042 RESID 47 (G): H 8.663 8.663 8.268 0.395 RESID 48 (L): N 120.479 120.479 118.903 1.576 RESID 48 (L): HA 4.268 4.268 4.796 -0.528 RESID 48 (L): C 179.407 179.407 178.045 1.362 RESID 48 (L): CA 57.592 57.592 55.698 1.894 RESID 48 (L): CB 41.738 41.738 43.777 -2.039 RESID 48 (L): H 8.149 8.149 7.643 0.506 RESID 49 (V): N 119.968 119.968 122.017 -2.049 RESID 49 (V): HA 3.816 3.816 4.031 -0.215 RESID 49 (V): C 177.444 177.444 175.429 2.015 RESID 49 (V): CA 65.943 65.943 64.672 1.271 RESID 49 (V): CB 31.678 31.678 31.457 0.221 RESID 49 (V): H 7.969 7.969 8.020 -0.051 RESID 50 (L): N 119.329 119.329 115.738 3.591 RESID 50 (L): HA 4.012 4.012 4.838 -0.826 RESID 50 (L): C 178.085 178.085 175.702 2.383 RESID 50 (L): CA 57.917 57.917 55.032 2.885 RESID 50 (L): CB 41.706 41.706 41.529 0.177 RESID 50 (L): H 7.814 7.814 7.848 -0.034 RESID 51 (W): N 118.186 118.186 123.813 -5.627 RESID 51 (W): HA 4.489 4.489 4.941 -0.452 RESID 51 (W): C 177.377 177.377 177.017 0.360 RESID 51 (W): CA 60.058 60.058 59.586 0.472 RESID 51 (W): CB 29.781 29.781 30.964 -1.183 RESID 51 (W): H 8.125 8.125 8.023 0.102 RESID 52 (T): N 113.180 113.180 113.578 -0.398 RESID 52 (T): HA 3.787 3.787 3.402 0.385 RESID 52 (T): C 176.309 176.309 176.782 -0.473 RESID 52 (T): CA 66.473 66.473 64.409 2.064 RESID 52 (T): CB 68.865 68.865 68.410 0.455 RESID 52 (T): H 8.079 8.079 7.534 0.545 RESID 53 (V): N 119.953 119.953 121.380 -1.427 RESID 53 (V): HA 3.648 3.648 3.715 -0.067 RESID 53 (V): C 177.252 177.252 177.465 -0.213 RESID 53 (V): CA 66.086 66.086 65.179 0.907 RESID 53 (V): CB 31.704 31.704 31.432 0.272 RESID 53 (V): H 7.913 7.913 7.978 -0.065 RESID 54 (F): N 118.204 118.204 118.117 0.087 RESID 54 (F): HA 4.247 4.247 4.227 0.020 RESID 54 (F): C 177.144 177.144 175.749 1.395 RESID 54 (F): CA 60.454 60.454 60.841 -0.387 RESID 54 (F): CB 39.116 39.116 38.886 0.230 RESID 54 (F): H 8.030 8.030 8.454 -0.424 RESID 55 (R): N 117.725 117.725 116.490 1.235 RESID 55 (R): HA 3.884 3.884 4.331 -0.447 RESID 55 (R): C 177.443 177.443 176.438 1.005 RESID 55 (R): CA 57.554 57.554 56.396 1.158 RESID 55 (R): CB 29.807 29.807 30.106 -0.299 RESID 55 (R): H 8.034 8.034 7.281 0.753 RESID 56 (K): N 118.622 118.622 121.481 -2.859 RESID 56 (K): HA 4.164 4.164 4.197 -0.033 RESID 56 (K): C 177.418 177.418 177.616 -0.198 RESID 56 (K): CA 57.517 57.517 57.385 0.132 RESID 56 (K): CB 32.808 32.808 33.084 -0.276 RESID 56 (K): H 7.804 7.804 8.205 -0.401 RESID 57 (K): N 118.937 118.937 120.421 -1.484 RESID 57 (K): HA 4.258 4.258 4.367 -0.109 RESID 57 (K): C 177.029 177.029 178.975 -1.946 RESID 57 (K): CA 56.610 56.610 58.567 -1.957 RESID 57 (K): CB 32.878 32.878 31.386 1.492 RESID 57 (K): H 7.974 7.974 7.508 0.466 RESID 58 (G): N 107.785 107.785 106.901 0.884 RESID 58 (G): C 173.543 173.543 174.650 -1.107 RESID 58 (G): CA 45.473 45.473 46.398 -0.925 RESID 58 (G): H 8.136 8.136 8.927 -0.791 RESID 59 (H): N 117.024 117.024 114.218 2.806 RESID 59 (H): HA 4.622 4.622 4.885 -0.263 RESID 59 (H): C 174.183 174.183 174.742 -0.559 RESID 59 (H): CA 55.281 55.281 55.277 0.004 RESID 59 (H): CB 29.081 29.081 30.637 -1.556 RESID 59 (H): H 8.163 8.163 8.100 0.063 RESID 60 (H): N 118.841 118.841 118.661 0.180 RESID 60 (H): HA 4.630 4.630 4.572 0.058 RESID 60 (H): C 174.157 174.157 174.735 -0.578 RESID 60 (H): CA 55.340 55.340 57.119 -1.779 RESID 60 (H): CB 29.104 29.104 32.885 -3.781 RESID 60 (H): H 8.507 8.507 8.513 -0.006 RESID 61 (H): N 119.636 119.636 118.001 1.635 RESID 61 (H): HA 4.654 4.654 4.346 0.308 RESID 61 (H): C 174.095 174.095 173.749 0.346 RESID 61 (H): CA 55.329 55.329 56.611 -1.282 RESID 61 (H): CB 29.234 29.234 30.005 -0.771 RESID 61 (H): H 8.613 8.613 8.458 0.155 RESID 62 (H): N 120.286 120.286 122.916 -2.630 RESID 62 (H): HA 4.660 4.660 4.756 -0.096 RESID 62 (H): C 173.928 173.928 174.304 -0.376 RESID 62 (H): CA 55.356 55.356 55.532 -0.176 RESID 62 (H): CB 29.329 29.329 31.997 -2.668 RESID 62 (H): H 8.680 8.680 8.325 0.355 RESID 63 (H): N 120.408 120.408 120.389 0.019 RESID 63 (H): HA 4.649 4.649 4.496 0.153 RESID 63 (H): C 173.437 173.437 174.237 -0.800 RESID 63 (H): CA 55.564 55.564 56.064 -0.500 RESID 63 (H): CB 29.483 29.483 29.884 -0.401 RESID 63 (H): H 8.541 8.541 8.851 -0.310 N HA C CA CB H RESID 3 (E): 1.592 0.235 -1.377 -0.633 -0.654 0.875 RESID 4 (G): -2.079 ----- 0.537 0.002 ----- -0.417 RESID 5 (G): 1.327 ----- 0.726 0.374 ----- 0.482 RESID 6 (D): -0.362 0.205 -1.034 -2.013 -2.022 -0.069 RESID 7 (F): 3.191 -0.185 0.999 0.749 -1.232 0.778 RESID 8 (D): -2.241 1.187 0.458 0.163 -2.421 0.678 RESID 9 (N): -0.506 0.003 -0.463 0.188 -0.226 -0.099 RESID 10 (Y): 0.265 0.110 -1.405 -1.179 0.598 0.402 RESID 11 (Y): 0.909 0.339 -1.048 -0.630 1.022 0.157 RESID 12 (G): 1.813 ----- 0.157 0.040 ----- -0.788 RESID 13 (A): 0.748 0.335 0.027 0.038 1.343 0.517 RESID 14 (D): -3.472 0.328 -2.543 -3.265 -1.384 -0.403 RESID 15 (N): 1.459 0.201 -1.428 -1.954 0.348 -0.136 RESID 16 (Q): 1.609 -0.165 1.252 1.505 0.762 0.512 RESID 17 (S): 0.110 -0.287 1.905 2.252 -2.150 0.339 RESID 18 (E): -1.332 0.010 0.294 -0.991 -0.675 -0.291 RESID 19 (C): -4.902 -0.045 -0.363 -0.752 -1.103 -0.447 RESID 20 (E): 3.041 -0.103 0.245 0.030 -1.457 -0.158 RESID 21 (Y): -1.888 -0.228 0.637 0.064 2.334 -0.065 RESID 22 (T): -1.178 -0.127 -0.112 0.280 -0.469 -0.527 RESID 23 (D): -2.866 0.148 -1.084 -3.739 -1.537 0.168 RESID 24 (W): 2.232 0.013 0.939 1.983 -0.048 0.209 RESID 25 (K): -2.026 1.311 0.820 1.338 -0.143 0.730 RESID 26 (S): -7.559 0.242 0.383 -0.783 0.339 -0.005 RESID 27 (S): 0.135 0.096 1.629 0.431 1.183 -0.045 RESID 28 (G): 4.506 ----- 0.797 1.167 ----- 0.565 RESID 29 (A): -1.049 -0.360 -1.017 -0.235 0.557 0.094 RESID 30 (L): 1.736 -0.757 0.109 2.637 0.297 -0.181 RESID 31 (I): -4.362 -0.467 ----- 2.605 -0.040 0.112 RESID 32 (P): ----- -0.153 ----- 0.697 0.073 ----- RESID 33 (A): -1.435 -0.248 -0.320 2.016 -1.190 0.166 RESID 34 (I): -2.272 0.007 0.432 -0.398 -0.794 0.922 RESID 35 (Y): 0.623 0.029 0.528 0.432 -0.646 0.651 RESID 36 (M): -0.171 0.046 -0.170 0.727 -0.457 0.338 RESID 37 (L): 3.676 -0.198 1.506 3.061 1.851 0.110 RESID 38 (V): 2.519 -0.619 2.047 4.279 -2.750 0.635 RESID 39 (F): -1.443 -0.035 2.518 1.512 -1.242 0.947 RESID 40 (L): 6.730 -0.035 2.638 2.420 0.201 1.513 RESID 41 (L): 1.517 -0.448 1.935 2.922 -0.801 0.866 RESID 42 (G): -0.680 ----- 0.672 0.823 ----- 0.656 RESID 43 (T): -1.060 -0.130 0.750 0.542 -0.346 0.231 RESID 44 (T): -5.202 -0.007 0.272 -1.656 0.800 -0.091 RESID 45 (G): 0.878 ----- 0.790 1.209 ----- -0.221 RESID 46 (N): 2.149 -0.099 0.354 1.650 0.346 0.370 RESID 47 (G): 1.389 ----- 0.351 2.042 ----- 0.395 RESID 48 (L): 1.576 -0.528 1.362 1.894 -2.039 0.506 RESID 49 (V): -2.049 -0.215 2.015 1.271 0.221 -0.051 RESID 50 (L): 3.591 -0.826 2.383 2.885 0.177 -0.034 RESID 51 (W): -5.627 -0.452 0.360 0.472 -1.183 0.102 RESID 52 (T): -0.398 0.385 -0.473 2.064 0.455 0.545 RESID 53 (V): -1.427 -0.067 -0.213 0.907 0.272 -0.065 RESID 54 (F): 0.087 0.020 1.395 -0.387 0.230 -0.424 RESID 55 (R): 1.235 -0.447 1.005 1.158 -0.299 0.753 RESID 56 (K): -2.859 -0.033 -0.198 0.132 -0.276 -0.401 RESID 57 (K): -1.484 -0.109 -1.946 -1.957 1.492 0.466 RESID 58 (G): 0.884 ----- -1.107 -0.925 ----- -0.791 RESID 59 (H): 2.806 -0.263 -0.559 0.004 -1.556 0.063 RESID 60 (H): 0.180 0.058 -0.578 -1.779 -3.781 -0.006 RESID 61 (H): 1.635 0.308 0.346 -1.282 -0.771 0.155 RESID 62 (H): -2.630 -0.096 -0.376 -0.176 -2.668 0.355 RESID 63 (H): 0.019 0.153 -0.800 -0.500 -0.401 -0.310 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 61 Average Difference: 0.129 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 67 Average Difference: 0.042 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 60 Average Difference: -0.282 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.598 ppm Count: 62 Average Difference: -0.422 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 54 Average Difference: 0.376 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 61 Average Difference: -0.189 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.495 1.937 RESID 2 (E): HA 4.409 4.409 4.528 -0.119 RESID 2 (E): C 175.510 175.510 175.566 -0.056 RESID 2 (E): CA 56.216 56.216 56.652 -0.436 RESID 2 (E): CB 29.538 29.538 30.358 -0.820 RESID 2 (E): H 8.824 8.824 8.309 0.515 RESID 3 (E): N 121.813 121.813 120.298 1.515 RESID 3 (E): HA 4.378 4.378 4.171 0.207 RESID 3 (E): C 176.299 176.299 177.226 -0.927 RESID 3 (E): CA 56.292 56.292 57.036 -0.744 RESID 3 (E): CB 29.452 29.452 29.991 -0.539 RESID 3 (E): H 8.546 8.546 8.364 0.182 RESID 4 (G): N 109.619 109.619 108.867 0.752 RESID 4 (G): C 174.449 174.449 175.060 -0.611 RESID 4 (G): CA 45.530 45.530 45.171 0.359 RESID 4 (G): H 8.463 8.463 8.927 -0.464 RESID 5 (G): N 108.241 108.241 108.023 0.218 RESID 5 (G): C 173.965 173.965 175.300 -1.335 RESID 5 (G): CA 45.452 45.452 46.463 -1.011 RESID 5 (G): H 8.220 8.220 8.534 -0.314 RESID 6 (D): N 119.184 119.184 118.126 1.058 RESID 6 (D): HA 4.598 4.598 4.411 0.187 RESID 6 (D): C 175.801 175.801 175.514 0.287 RESID 6 (D): CA 53.912 53.912 54.850 -0.938 RESID 6 (D): CB 39.335 39.335 40.391 -1.056 RESID 6 (D): H 8.329 8.329 8.329 0.000 RESID 7 (F): N 119.589 119.589 114.130 5.459 RESID 7 (F): HA 4.480 4.480 4.732 -0.252 RESID 7 (F): C 175.881 175.881 174.177 1.704 RESID 7 (F): CA 58.821 58.821 56.663 2.158 RESID 7 (F): CB 39.082 39.082 39.292 -0.210 RESID 7 (F): H 8.342 8.342 8.016 0.326 RESID 8 (D): N 118.430 118.430 122.705 -4.275 RESID 8 (D): HA 4.456 4.456 3.893 0.563 RESID 8 (D): C 175.642 175.642 175.763 -0.121 RESID 8 (D): CA 54.603 54.603 55.401 -0.798 RESID 8 (D): CB 38.584 38.584 41.248 -2.664 RESID 8 (D): H 8.223 8.223 8.354 -0.131 RESID 9 (N): N 117.097 117.097 122.449 -5.352 RESID 9 (N): HA 4.559 4.559 4.611 -0.052 RESID 9 (N): C 175.264 175.264 176.040 -0.776 RESID 9 (N): CA 53.844 53.844 53.529 0.315 RESID 9 (N): CB 38.715 38.715 38.935 -0.220 RESID 9 (N): H 8.069 8.069 8.080 -0.011 RESID 10 (Y): N 119.007 119.007 120.546 -1.539 RESID 10 (Y): HA 4.349 4.349 4.227 0.122 RESID 10 (Y): C 175.387 175.387 177.688 -2.301 RESID 10 (Y): CA 59.194 59.194 60.778 -1.584 RESID 10 (Y): CB 38.828 38.828 38.654 0.173 RESID 10 (Y): H 7.901 7.901 8.080 -0.179 RESID 11 (Y): N 117.992 117.992 117.211 0.781 RESID 11 (Y): HA 4.443 4.443 3.938 0.505 RESID 11 (Y): C 175.765 175.765 177.865 -2.100 RESID 11 (Y): CA 58.372 58.372 60.598 -2.226 RESID 11 (Y): CB 38.794 38.794 36.749 2.045 RESID 11 (Y): H 7.885 7.885 8.284 -0.399 RESID 12 (G): N 108.601 108.601 107.797 0.804 RESID 12 (G): C 173.934 173.934 175.324 -1.390 RESID 12 (G): CA 45.489 45.489 47.527 -2.038 RESID 12 (G): H 7.861 7.861 8.915 -1.054 RESID 13 (A): N 122.926 122.926 124.457 -1.531 RESID 13 (A): HA 4.279 4.279 3.911 0.368 RESID 13 (A): C 177.457 177.457 179.166 -1.709 RESID 13 (A): CA 52.782 52.782 54.750 -1.968 RESID 13 (A): CB 19.447 19.447 18.411 1.036 RESID 13 (A): H 7.985 7.985 8.307 -0.322 RESID 14 (D): N 117.380 117.380 118.326 -0.946 RESID 14 (D): HA 4.640 4.640 4.245 0.395 RESID 14 (D): C 175.428 175.428 178.383 -2.955 RESID 14 (D): CA 53.672 53.672 56.195 -2.523 RESID 14 (D): CB 39.365 39.365 39.554 -0.189 RESID 14 (D): H 8.330 8.330 8.362 -0.032 RESID 15 (N): N 118.465 118.465 118.106 0.359 RESID 15 (N): HA 4.639 4.639 4.445 0.194 RESID 15 (N): C 175.467 175.467 176.840 -1.373 RESID 15 (N): CA 53.657 53.657 55.270 -1.613 RESID 15 (N): CB 38.968 38.968 38.739 0.229 RESID 15 (N): H 8.207 8.207 8.492 -0.285 RESID 16 (Q): N 119.741 119.741 117.249 2.492 RESID 16 (Q): HA 4.315 4.315 4.503 -0.188 RESID 16 (Q): C 176.350 176.350 174.691 1.659 RESID 16 (Q): CA 56.640 56.640 55.799 0.841 RESID 16 (Q): CB 29.096 29.096 29.154 -0.058 RESID 16 (Q): H 8.292 8.292 8.056 0.236 RESID 17 (S): N 115.772 115.772 116.399 -0.627 RESID 17 (S): HA 4.390 4.390 4.715 -0.325 RESID 17 (S): C 174.799 174.799 173.203 1.596 RESID 17 (S): CA 59.165 59.165 56.888 2.277 RESID 17 (S): CB 63.651 63.651 65.159 -1.508 RESID 17 (S): H 8.224 8.224 7.912 0.312 RESID 18 (E): N 121.211 121.211 123.238 -2.027 RESID 18 (E): HA 4.318 4.318 4.300 0.018 RESID 18 (E): C 176.201 176.201 176.180 0.021 RESID 18 (E): CA 56.725 56.725 57.956 -1.231 RESID 18 (E): CB 28.965 28.965 29.256 -0.291 RESID 18 (E): H 8.285 8.285 8.665 -0.380 RESID 19 (C): N 118.653 118.653 123.028 -4.375 RESID 19 (C): HA 4.423 4.423 4.645 -0.222 RESID 19 (C): C 174.698 174.698 175.108 -0.410 RESID 19 (C): CA 59.075 59.075 58.729 0.346 RESID 19 (C): CB 27.850 27.850 29.927 -2.076 RESID 19 (C): H 8.202 8.202 8.730 -0.528 RESID 20 (E): N 121.851 121.851 119.118 2.733 RESID 20 (E): HA 4.265 4.265 4.627 -0.362 RESID 20 (E): C 176.100 176.100 174.482 1.618 RESID 20 (E): CA 56.822 56.822 55.703 1.119 RESID 20 (E): CB 28.976 28.976 30.750 -1.774 RESID 20 (E): H 8.349 8.349 8.198 0.151 RESID 21 (Y): N 118.491 118.491 117.372 1.119 RESID 21 (Y): HA 4.418 4.418 5.189 -0.771 RESID 21 (Y): C 175.881 175.881 175.250 0.631 RESID 21 (Y): CA 58.731 58.731 58.268 0.463 RESID 21 (Y): CB 38.626 38.626 39.557 -0.931 RESID 21 (Y): H 7.974 7.974 8.322 -0.348 RESID 22 (T): N 112.161 112.161 113.421 -1.260 RESID 22 (T): HA 4.105 4.105 4.284 -0.179 RESID 22 (T): C 174.666 174.666 174.803 -0.137 RESID 22 (T): CA 63.190 63.190 63.675 -0.485 RESID 22 (T): CB 69.306 69.306 68.939 0.367 RESID 22 (T): H 7.747 7.747 8.129 -0.382 RESID 23 (D): N 120.529 120.529 123.165 -2.636 RESID 23 (D): HA 4.654 4.654 4.695 -0.041 RESID 23 (D): C 176.119 176.119 176.098 0.021 RESID 23 (D): CA 53.903 53.903 54.455 -0.552 RESID 23 (D): CB 39.138 39.138 40.040 -0.902 RESID 23 (D): H 8.114 8.114 8.594 -0.480 RESID 24 (W): N 121.466 121.466 117.775 3.691 RESID 24 (W): HA 4.476 4.476 4.884 -0.408 RESID 24 (W): C 176.578 176.578 174.943 1.635 RESID 24 (W): CA 58.311 58.311 54.831 3.480 RESID 24 (W): CB 29.186 29.186 28.457 0.729 RESID 24 (W): H 8.034 8.034 7.650 0.384 RESID 25 (K): N 119.430 119.430 122.521 -3.091 RESID 25 (K): HA 4.045 4.045 3.560 0.485 RESID 25 (K): C 176.798 176.798 177.230 -0.432 RESID 25 (K): CA 57.761 57.761 56.999 0.762 RESID 25 (K): CB 32.409 32.409 32.643 -0.234 RESID 25 (K): H 7.880 7.880 7.545 0.335 RESID 26 (S): N 113.780 113.780 116.841 -3.061 RESID 26 (S): HA 4.461 4.461 4.057 0.404 RESID 26 (S): C 174.957 174.957 174.763 0.194 RESID 26 (S): CA 58.760 58.760 59.916 -1.156 RESID 26 (S): CB 63.889 63.889 63.764 0.125 RESID 26 (S): H 7.893 7.893 8.076 -0.183 RESID 27 (S): N 116.730 116.730 114.604 2.126 RESID 27 (S): HA 4.328 4.328 4.309 0.019 RESID 27 (S): C 175.563 175.563 174.208 1.355 RESID 27 (S): CA 59.856 59.856 58.573 1.283 RESID 27 (S): CB 63.819 63.819 63.107 0.712 RESID 27 (S): H 8.137 8.137 8.090 0.047 RESID 28 (G): N 110.734 110.734 106.142 4.592 RESID 28 (G): C 174.314 174.314 173.861 0.453 RESID 28 (G): CA 46.125 46.125 45.855 0.270 RESID 28 (G): H 8.477 8.477 8.098 0.379 RESID 29 (A): N 121.690 121.690 121.433 0.257 RESID 29 (A): HA 4.289 4.289 4.738 -0.449 RESID 29 (A): C 177.330 177.330 177.512 -0.182 RESID 29 (A): CA 53.174 53.174 52.534 0.640 RESID 29 (A): CB 19.884 19.884 19.973 -0.089 RESID 29 (A): H 8.189 8.189 7.886 0.303 RESID 30 (L): N 117.292 117.292 119.674 -2.382 RESID 30 (L): HA 4.079 4.079 4.618 -0.539 RESID 30 (L): C 177.377 177.377 177.562 -0.185 RESID 30 (L): CA 58.234 58.234 56.269 1.965 RESID 30 (L): CB 42.414 42.414 42.363 0.051 RESID 30 (L): H 7.873 7.873 8.082 -0.209 RESID 31 (I): N 116.517 116.517 119.242 -2.725 RESID 31 (I): HA 3.883 3.883 4.433 -0.550 RESID 31 (I): CA 66.266 66.266 63.553 2.712 RESID 31 (I): CB 34.756 34.756 34.383 0.373 RESID 31 (I): H 8.262 8.262 8.089 0.173 RESID 32 (P): HA 4.212 4.212 4.354 -0.142 RESID 32 (P): CA 65.993 65.993 65.292 0.701 RESID 32 (P): CB 30.992 30.992 31.125 -0.133 RESID 33 (A): N 118.208 118.208 117.218 0.990 RESID 33 (A): HA 4.066 4.066 4.318 -0.252 RESID 33 (A): C 178.814 178.814 178.970 -0.156 RESID 33 (A): CA 55.689 55.689 53.652 2.037 RESID 33 (A): CB 18.379 18.379 19.596 -1.217 RESID 33 (A): H 7.613 7.613 7.715 -0.102 RESID 34 (I): N 117.730 117.730 120.812 -3.082 RESID 34 (I): HA 3.665 3.665 3.604 0.061 RESID 34 (I): C 177.826 177.826 177.239 0.587 RESID 34 (I): CA 65.154 65.154 65.621 -0.467 RESID 34 (I): CB 37.283 37.283 37.862 -0.579 RESID 34 (I): H 8.259 8.259 7.458 0.801 RESID 35 (Y): N 118.693 118.693 119.223 -0.530 RESID 35 (Y): HA 4.093 4.093 4.075 0.018 RESID 35 (Y): C 177.885 177.885 176.770 1.115 RESID 35 (Y): CA 61.638 61.638 61.196 0.442 RESID 35 (Y): CB 37.924 37.924 38.280 -0.356 RESID 35 (Y): H 8.347 8.347 7.713 0.634 RESID 36 (M): N 117.356 117.356 117.413 -0.057 RESID 36 (M): HA 4.220 4.220 4.002 0.218 RESID 36 (M): C 177.903 177.903 178.326 -0.423 RESID 36 (M): CA 58.653 58.653 58.544 0.109 RESID 36 (M): CB 32.172 32.172 33.065 -0.893 RESID 36 (M): H 8.252 8.252 7.475 0.777 RESID 37 (L): N 119.978 119.978 119.535 0.443 RESID 37 (L): HA 4.028 4.028 4.023 0.005 RESID 37 (L): C 178.393 178.393 179.193 -0.800 RESID 37 (L): CA 58.642 58.642 57.660 0.982 RESID 37 (L): CB 41.989 41.989 41.689 0.300 RESID 37 (L): H 8.301 8.301 8.453 -0.152 RESID 38 (V): N 117.991 117.991 115.887 2.104 RESID 38 (V): HA 3.502 3.502 3.912 -0.410 RESID 38 (V): C 177.962 177.962 176.020 1.942 RESID 38 (V): CA 67.155 67.155 62.206 4.949 RESID 38 (V): CB 31.415 31.415 29.299 2.116 RESID 38 (V): H 8.414 8.414 7.743 0.671 RESID 39 (F): N 119.830 119.830 122.250 -2.420 RESID 39 (F): HA 4.178 4.178 4.562 -0.384 RESID 39 (F): C 178.233 178.233 175.614 2.619 RESID 39 (F): CA 61.503 61.503 59.614 1.889 RESID 39 (F): CB 39.058 39.058 42.008 -2.950 RESID 39 (F): H 8.337 8.337 8.452 -0.115 RESID 40 (L): N 119.985 119.985 116.669 3.316 RESID 40 (L): HA 3.966 3.966 4.217 -0.251 RESID 40 (L): C 179.279 179.279 176.783 2.496 RESID 40 (L): CA 57.872 57.872 56.672 1.200 RESID 40 (L): CB 42.387 42.387 42.115 0.272 RESID 40 (L): H 8.603 8.603 7.619 0.984 RESID 41 (L): N 118.649 118.649 115.749 2.900 RESID 41 (L): HA 4.044 4.044 4.558 -0.514 RESID 41 (L): C 178.670 178.670 177.316 1.354 RESID 41 (L): CA 57.683 57.683 55.136 2.547 RESID 41 (L): CB 41.931 41.931 42.938 -1.007 RESID 41 (L): H 8.486 8.486 7.411 1.075 RESID 42 (G): N 105.262 105.262 107.191 -1.929 RESID 42 (G): C 174.814 174.814 174.830 -0.016 RESID 42 (G): CA 46.405 46.405 45.454 0.951 RESID 42 (G): H 8.289 8.289 7.712 0.577 RESID 43 (T): N 111.955 111.955 113.140 -1.185 RESID 43 (T): HA 4.243 4.243 4.318 -0.075 RESID 43 (T): C 175.888 175.888 176.007 -0.119 RESID 43 (T): CA 63.505 63.505 62.984 0.520 RESID 43 (T): CB 69.598 69.598 68.941 0.657 RESID 43 (T): H 7.891 7.891 7.230 0.661 RESID 44 (T): N 111.997 111.997 119.260 -7.263 RESID 44 (T): HA 4.320 4.320 3.815 0.505 RESID 44 (T): C 175.543 175.543 175.977 -0.434 RESID 44 (T): CA 63.009 63.009 65.824 -2.815 RESID 44 (T): CB 69.881 69.881 68.657 1.224 RESID 44 (T): H 7.740 7.740 7.486 0.254 RESID 45 (G): N 109.564 109.564 108.072 1.492 RESID 45 (G): C 174.928 174.928 174.888 0.040 RESID 45 (G): CA 46.420 46.420 44.976 1.444 RESID 45 (G): H 8.243 8.243 8.144 0.099 RESID 46 (N): N 117.851 117.851 116.311 1.540 RESID 46 (N): HA 4.717 4.717 4.382 0.335 RESID 46 (N): C 176.127 176.127 174.943 1.184 RESID 46 (N): CA 54.614 54.614 53.867 0.747 RESID 46 (N): CB 39.311 39.311 38.340 0.971 RESID 46 (N): H 8.170 8.170 8.008 0.162 RESID 47 (G): N 108.287 108.287 103.454 4.833 RESID 47 (G): C 174.612 174.612 173.198 1.414 RESID 47 (G): CA 47.241 47.241 44.862 2.379 RESID 47 (G): H 8.663 8.663 7.906 0.757 RESID 48 (L): N 120.479 120.479 119.542 0.937 RESID 48 (L): HA 4.268 4.268 4.940 -0.672 RESID 48 (L): C 179.407 179.407 177.950 1.457 RESID 48 (L): CA 57.592 57.592 55.506 2.086 RESID 48 (L): CB 41.738 41.738 43.775 -2.037 RESID 48 (L): H 8.149 8.149 7.641 0.508 RESID 49 (V): N 119.968 119.968 120.823 -0.855 RESID 49 (V): HA 3.816 3.816 4.063 -0.247 RESID 49 (V): C 177.444 177.444 176.229 1.215 RESID 49 (V): CA 65.943 65.943 64.177 1.766 RESID 49 (V): CB 31.678 31.678 31.968 -0.290 RESID 49 (V): H 7.969 7.969 7.830 0.139 RESID 50 (L): N 119.329 119.329 114.775 4.554 RESID 50 (L): HA 4.012 4.012 4.755 -0.743 RESID 50 (L): C 178.085 178.085 176.748 1.337 RESID 50 (L): CA 57.917 57.917 55.379 2.538 RESID 50 (L): CB 41.706 41.706 41.989 -0.282 RESID 50 (L): H 7.814 7.814 7.856 -0.042 RESID 51 (W): N 118.186 118.186 122.645 -4.459 RESID 51 (W): HA 4.489 4.489 4.728 -0.239 RESID 51 (W): C 177.377 177.377 178.121 -0.744 RESID 51 (W): CA 60.058 60.058 60.040 0.018 RESID 51 (W): CB 29.781 29.781 29.871 -0.090 RESID 51 (W): H 8.125 8.125 7.745 0.380 RESID 52 (T): N 113.180 113.180 115.507 -2.327 RESID 52 (T): HA 3.787 3.787 2.691 1.096 RESID 52 (T): C 176.309 176.309 176.261 0.048 RESID 52 (T): CA 66.473 66.473 65.037 1.436 RESID 52 (T): CB 68.865 68.865 67.537 1.328 RESID 52 (T): H 8.079 8.079 7.925 0.154 RESID 53 (V): N 119.953 119.953 120.651 -0.698 RESID 53 (V): HA 3.648 3.648 3.599 0.049 RESID 53 (V): C 177.252 177.252 177.736 -0.484 RESID 53 (V): CA 66.086 66.086 66.122 -0.036 RESID 53 (V): CB 31.704 31.704 31.247 0.457 RESID 53 (V): H 7.913 7.913 7.991 -0.078 RESID 54 (F): N 118.204 118.204 118.166 0.038 RESID 54 (F): HA 4.247 4.247 4.170 0.077 RESID 54 (F): C 177.144 177.144 176.065 1.079 RESID 54 (F): CA 60.454 60.454 60.631 -0.177 RESID 54 (F): CB 39.116 39.116 39.205 -0.089 RESID 54 (F): H 8.030 8.030 8.179 -0.149 RESID 55 (R): N 117.725 117.725 117.535 0.190 RESID 55 (R): HA 3.884 3.884 4.196 -0.312 RESID 55 (R): C 177.443 177.443 177.356 0.087 RESID 55 (R): CA 57.554 57.554 57.558 -0.004 RESID 55 (R): CB 29.807 29.807 30.869 -1.062 RESID 55 (R): H 8.034 8.034 7.959 0.075 RESID 56 (K): N 118.622 118.622 117.971 0.651 RESID 56 (K): HA 4.164 4.164 4.009 0.155 RESID 56 (K): C 177.418 177.418 177.917 -0.499 RESID 56 (K): CA 57.517 57.517 57.619 -0.102 RESID 56 (K): CB 32.808 32.808 32.499 0.309 RESID 56 (K): H 7.804 7.804 8.108 -0.304 RESID 57 (K): N 118.937 118.937 121.191 -2.254 RESID 57 (K): HA 4.258 4.258 4.072 0.186 RESID 57 (K): C 177.029 177.029 177.363 -0.334 RESID 57 (K): CA 56.610 56.610 56.191 0.418 RESID 57 (K): CB 32.878 32.878 30.688 2.190 RESID 57 (K): H 7.974 7.974 7.601 0.373 RESID 58 (G): N 107.785 107.785 110.637 -2.852 RESID 58 (G): C 173.543 173.543 173.621 -0.078 RESID 58 (G): CA 45.473 45.473 45.519 -0.046 RESID 58 (G): H 8.136 8.136 8.812 -0.676 RESID 59 (H): N 117.024 117.024 114.688 2.336 RESID 59 (H): HA 4.622 4.622 4.388 0.234 RESID 59 (H): C 174.183 174.183 174.173 0.010 RESID 59 (H): CA 55.281 55.281 55.166 0.115 RESID 59 (H): CB 29.081 29.081 29.089 -0.008 RESID 59 (H): H 8.163 8.163 7.430 0.733 RESID 60 (H): N 118.841 118.841 120.617 -1.776 RESID 60 (H): HA 4.630 4.630 4.737 -0.107 RESID 60 (H): C 174.157 174.157 175.653 -1.496 RESID 60 (H): CA 55.340 55.340 55.733 -0.393 RESID 60 (H): CB 29.104 29.104 30.731 -1.627 RESID 60 (H): H 8.507 8.507 8.236 0.271 RESID 61 (H): N 119.636 119.636 121.465 -1.829 RESID 61 (H): HA 4.654 4.654 4.443 0.211 RESID 61 (H): C 174.095 174.095 176.029 -1.934 RESID 61 (H): CA 55.329 55.329 56.937 -1.608 RESID 61 (H): CB 29.234 29.234 30.287 -1.053 RESID 61 (H): H 8.613 8.613 8.890 -0.277 RESID 62 (H): N 120.286 120.286 118.316 1.970 RESID 62 (H): HA 4.660 4.660 4.226 0.434 RESID 62 (H): C 173.928 173.928 173.565 0.363 RESID 62 (H): CA 55.356 55.356 55.866 -0.510 RESID 62 (H): CB 29.329 29.329 30.253 -0.924 RESID 62 (H): H 8.680 8.680 8.085 0.595 RESID 63 (H): N 120.408 120.408 119.034 1.374 RESID 63 (H): HA 4.649 4.649 4.784 -0.135 RESID 63 (H): C 173.437 173.437 174.815 -1.378 RESID 63 (H): CA 55.564 55.564 56.164 -0.600 RESID 63 (H): CB 29.483 29.483 29.605 -0.122 RESID 63 (H): H 8.541 8.541 8.860 -0.319 N HA C CA CB H RESID 3 (E): 1.515 0.207 -0.927 -0.744 -0.539 0.182 RESID 4 (G): 0.752 ----- -0.611 0.359 ----- -0.464 RESID 5 (G): 0.218 ----- -1.335 -1.011 ----- -0.314 RESID 6 (D): 1.058 0.187 0.287 -0.938 -1.056 0.000 RESID 7 (F): 5.459 -0.252 1.704 2.158 -0.210 0.326 RESID 8 (D): -4.275 0.563 -0.121 -0.798 -2.664 -0.131 RESID 9 (N): -5.352 -0.052 -0.776 0.315 -0.220 -0.011 RESID 10 (Y): -1.539 0.122 -2.301 -1.584 0.173 -0.179 RESID 11 (Y): 0.781 0.505 -2.100 -2.226 2.045 -0.399 RESID 12 (G): 0.804 ----- -1.390 -2.038 ----- -1.054 RESID 13 (A): -1.531 0.368 -1.709 -1.968 1.036 -0.322 RESID 14 (D): -0.946 0.395 -2.955 -2.523 -0.189 -0.032 RESID 15 (N): 0.359 0.194 -1.373 -1.613 0.229 -0.285 RESID 16 (Q): 2.492 -0.188 1.659 0.841 -0.058 0.236 RESID 17 (S): -0.627 -0.325 1.596 2.277 -1.508 0.312 RESID 18 (E): -2.027 0.018 0.021 -1.231 -0.291 -0.380 RESID 19 (C): -4.375 -0.222 -0.410 0.346 -2.076 -0.528 RESID 20 (E): 2.733 -0.362 1.618 1.119 -1.774 0.151 RESID 21 (Y): 1.119 -0.771 0.631 0.463 -0.931 -0.348 RESID 22 (T): -1.260 -0.179 -0.137 -0.485 0.367 -0.382 RESID 23 (D): -2.636 -0.041 0.021 -0.552 -0.902 -0.480 RESID 24 (W): 3.691 -0.408 1.635 3.480 0.729 0.384 RESID 25 (K): -3.091 0.485 -0.432 0.762 -0.234 0.335 RESID 26 (S): -3.061 0.404 0.194 -1.156 0.125 -0.183 RESID 27 (S): 2.126 0.019 1.355 1.283 0.712 0.047 RESID 28 (G): 4.592 ----- 0.453 0.270 ----- 0.379 RESID 29 (A): 0.257 -0.449 -0.182 0.640 -0.089 0.303 RESID 30 (L): -2.382 -0.539 -0.185 1.965 0.051 -0.209 RESID 31 (I): -2.725 -0.550 ----- 2.712 0.373 0.173 RESID 32 (P): ----- -0.142 ----- 0.701 -0.133 ----- RESID 33 (A): 0.990 -0.252 -0.156 2.037 -1.217 -0.102 RESID 34 (I): -3.082 0.061 0.587 -0.467 -0.579 0.801 RESID 35 (Y): -0.530 0.018 1.115 0.442 -0.356 0.634 RESID 36 (M): -0.057 0.218 -0.423 0.109 -0.893 0.777 RESID 37 (L): 0.443 0.005 -0.800 0.982 0.300 -0.152 RESID 38 (V): 2.104 -0.410 1.942 4.949 2.116 0.671 RESID 39 (F): -2.420 -0.384 2.619 1.889 -2.950 -0.115 RESID 40 (L): 3.316 -0.251 2.496 1.200 0.272 0.984 RESID 41 (L): 2.900 -0.514 1.354 2.547 -1.007 1.075 RESID 42 (G): -1.929 ----- -0.016 0.951 ----- 0.577 RESID 43 (T): -1.185 -0.075 -0.119 0.520 0.657 0.661 RESID 44 (T): -7.263 0.505 -0.434 -2.815 1.224 0.254 RESID 45 (G): 1.492 ----- 0.040 1.444 ----- 0.099 RESID 46 (N): 1.540 0.335 1.184 0.747 0.971 0.162 RESID 47 (G): 4.833 ----- 1.414 2.379 ----- 0.757 RESID 48 (L): 0.937 -0.672 1.457 2.086 -2.037 0.508 RESID 49 (V): -0.855 -0.247 1.215 1.766 -0.290 0.139 RESID 50 (L): 4.554 -0.743 1.337 2.538 -0.282 -0.042 RESID 51 (W): -4.459 -0.239 -0.744 0.018 -0.090 0.380 RESID 52 (T): -2.327 1.096 0.048 1.436 1.328 0.154 RESID 53 (V): -0.698 0.049 -0.484 -0.036 0.457 -0.078 RESID 54 (F): 0.038 0.077 1.079 -0.177 -0.089 -0.149 RESID 55 (R): 0.190 -0.312 0.087 -0.004 -1.062 0.075 RESID 56 (K): 0.651 0.155 -0.499 -0.102 0.309 -0.304 RESID 57 (K): -2.254 0.186 -0.334 0.418 2.190 0.373 RESID 58 (G): -2.852 ----- -0.078 -0.046 ----- -0.676 RESID 59 (H): 2.336 0.234 0.010 0.115 -0.008 0.733 RESID 60 (H): -1.776 -0.107 -1.496 -0.393 -1.627 0.271 RESID 61 (H): -1.829 0.211 -1.934 -1.608 -1.053 -0.277 RESID 62 (H): 1.970 0.434 0.363 -0.510 -0.924 0.595 RESID 63 (H): 1.374 -0.135 -1.378 -0.600 -0.122 -0.319 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 61 Average Difference: 0.160 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 67 Average Difference: 0.014 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 60 Average Difference: -0.060 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 62 Average Difference: -0.358 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 54 Average Difference: 0.234 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 61 Average Difference: -0.100 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.359 3.073 RESID 2 (E): HA 4.409 4.409 4.043 0.366 RESID 2 (E): C 175.510 175.510 175.484 0.026 RESID 2 (E): CA 56.216 56.216 56.633 -0.417 RESID 2 (E): CB 29.538 29.538 28.502 1.036 RESID 2 (E): H 8.824 8.824 8.290 0.534 RESID 3 (E): N 121.813 121.813 119.315 2.498 RESID 3 (E): HA 4.378 4.378 4.229 0.149 RESID 3 (E): C 176.299 176.299 177.543 -1.244 RESID 3 (E): CA 56.292 56.292 56.677 -0.385 RESID 3 (E): CB 29.452 29.452 30.274 -0.822 RESID 3 (E): H 8.546 8.546 8.311 0.235 RESID 4 (G): N 109.619 109.619 107.613 2.006 RESID 4 (G): C 174.449 174.449 173.899 0.550 RESID 4 (G): CA 45.530 45.530 44.720 0.810 RESID 4 (G): H 8.463 8.463 8.464 -0.001 RESID 5 (G): N 108.241 108.241 108.997 -0.756 RESID 5 (G): C 173.965 173.965 175.142 -1.177 RESID 5 (G): CA 45.452 45.452 44.450 1.002 RESID 5 (G): H 8.220 8.220 7.336 0.884 RESID 6 (D): N 119.184 119.184 123.685 -4.501 RESID 6 (D): HA 4.598 4.598 4.405 0.193 RESID 6 (D): C 175.801 175.801 176.618 -0.817 RESID 6 (D): CA 53.912 53.912 55.568 -1.656 RESID 6 (D): CB 39.335 39.335 40.952 -1.617 RESID 6 (D): H 8.329 8.329 8.701 -0.372 RESID 7 (F): N 119.589 119.589 110.915 8.674 RESID 7 (F): HA 4.480 4.480 4.713 -0.233 RESID 7 (F): C 175.881 175.881 173.750 2.131 RESID 7 (F): CA 58.821 58.821 55.270 3.551 RESID 7 (F): CB 39.082 39.082 38.138 0.944 RESID 7 (F): H 8.342 8.342 6.675 1.667 RESID 8 (D): N 118.430 118.430 123.420 -4.990 RESID 8 (D): HA 4.456 4.456 4.410 0.046 RESID 8 (D): C 175.642 175.642 175.834 -0.192 RESID 8 (D): CA 54.603 54.603 55.404 -0.801 RESID 8 (D): CB 38.584 38.584 39.744 -1.160 RESID 8 (D): H 8.223 8.223 8.040 0.183 RESID 9 (N): N 117.097 117.097 120.531 -3.434 RESID 9 (N): HA 4.559 4.559 4.618 -0.059 RESID 9 (N): C 175.264 175.264 175.425 -0.161 RESID 9 (N): CA 53.844 53.844 53.644 0.200 RESID 9 (N): CB 38.715 38.715 39.863 -1.148 RESID 9 (N): H 8.069 8.069 8.546 -0.477 RESID 10 (Y): N 119.007 119.007 119.068 -0.061 RESID 10 (Y): HA 4.349 4.349 4.654 -0.305 RESID 10 (Y): C 175.387 175.387 176.972 -1.585 RESID 10 (Y): CA 59.194 59.194 58.855 0.339 RESID 10 (Y): CB 38.828 38.828 39.545 -0.717 RESID 10 (Y): H 7.901 7.901 8.289 -0.388 RESID 11 (Y): N 117.992 117.992 118.289 -0.297 RESID 11 (Y): HA 4.443 4.443 4.105 0.338 RESID 11 (Y): C 175.765 175.765 177.491 -1.726 RESID 11 (Y): CA 58.372 58.372 59.982 -1.610 RESID 11 (Y): CB 38.794 38.794 37.441 1.353 RESID 11 (Y): H 7.885 7.885 8.613 -0.728 RESID 12 (G): N 108.601 108.601 109.108 -0.507 RESID 12 (G): C 173.934 173.934 173.867 0.067 RESID 12 (G): CA 45.489 45.489 44.719 0.770 RESID 12 (G): H 7.861 7.861 8.583 -0.722 RESID 13 (A): N 122.926 122.926 123.313 -0.387 RESID 13 (A): HA 4.279 4.279 4.218 0.061 RESID 13 (A): C 177.457 177.457 177.393 0.064 RESID 13 (A): CA 52.782 52.782 52.251 0.531 RESID 13 (A): CB 19.447 19.447 19.578 -0.131 RESID 13 (A): H 7.985 7.985 7.255 0.730 RESID 14 (D): N 117.380 117.380 115.930 1.450 RESID 14 (D): HA 4.640 4.640 4.298 0.342 RESID 14 (D): C 175.428 175.428 175.710 -0.282 RESID 14 (D): CA 53.672 53.672 55.703 -2.030 RESID 14 (D): CB 39.365 39.365 40.160 -0.795 RESID 14 (D): H 8.330 8.330 8.694 -0.364 RESID 15 (N): N 118.465 118.465 114.589 3.876 RESID 15 (N): HA 4.639 4.639 4.634 0.005 RESID 15 (N): C 175.467 175.467 175.289 0.178 RESID 15 (N): CA 53.657 53.657 54.031 -0.374 RESID 15 (N): CB 38.968 38.968 38.971 -0.004 RESID 15 (N): H 8.207 8.207 8.357 -0.150 RESID 16 (Q): N 119.741 119.741 117.622 2.119 RESID 16 (Q): HA 4.315 4.315 4.551 -0.236 RESID 16 (Q): C 176.350 176.350 174.972 1.378 RESID 16 (Q): CA 56.640 56.640 55.267 1.373 RESID 16 (Q): CB 29.096 29.096 27.983 1.113 RESID 16 (Q): H 8.292 8.292 8.217 0.075 RESID 17 (S): N 115.772 115.772 115.370 0.402 RESID 17 (S): HA 4.390 4.390 4.646 -0.256 RESID 17 (S): C 174.799 174.799 173.389 1.410 RESID 17 (S): CA 59.165 59.165 57.023 2.142 RESID 17 (S): CB 63.651 63.651 64.639 -0.988 RESID 17 (S): H 8.224 8.224 7.464 0.760 RESID 18 (E): N 121.211 121.211 123.607 -2.396 RESID 18 (E): HA 4.318 4.318 4.324 -0.006 RESID 18 (E): C 176.201 176.201 177.099 -0.898 RESID 18 (E): CA 56.725 56.725 57.041 -0.316 RESID 18 (E): CB 28.965 28.965 28.263 0.702 RESID 18 (E): H 8.285 8.285 8.769 -0.484 RESID 19 (C): N 118.653 118.653 121.630 -2.977 RESID 19 (C): HA 4.423 4.423 4.383 0.040 RESID 19 (C): C 174.698 174.698 175.841 -1.143 RESID 19 (C): CA 59.075 59.075 61.161 -2.086 RESID 19 (C): CB 27.850 27.850 28.068 -0.218 RESID 19 (C): H 8.202 8.202 8.741 -0.539 RESID 20 (E): N 121.851 121.851 117.149 4.702 RESID 20 (E): HA 4.265 4.265 4.514 -0.249 RESID 20 (E): C 176.100 176.100 175.943 0.157 RESID 20 (E): CA 56.822 56.822 55.456 1.366 RESID 20 (E): CB 28.976 28.976 30.844 -1.868 RESID 20 (E): H 8.349 8.349 8.438 -0.089 RESID 21 (Y): N 118.491 118.491 122.108 -3.617 RESID 21 (Y): HA 4.418 4.418 4.897 -0.479 RESID 21 (Y): C 175.881 175.881 175.305 0.576 RESID 21 (Y): CA 58.731 58.731 59.595 -0.864 RESID 21 (Y): CB 38.626 38.626 36.621 2.005 RESID 21 (Y): H 7.974 7.974 8.376 -0.402 RESID 22 (T): N 112.161 112.161 113.108 -0.947 RESID 22 (T): HA 4.105 4.105 4.015 0.090 RESID 22 (T): C 174.666 174.666 173.792 0.874 RESID 22 (T): CA 63.190 63.190 63.091 0.099 RESID 22 (T): CB 69.306 69.306 69.928 -0.622 RESID 22 (T): H 7.747 7.747 8.217 -0.470 RESID 23 (D): N 120.529 120.529 123.805 -3.276 RESID 23 (D): HA 4.654 4.654 4.606 0.048 RESID 23 (D): C 176.119 176.119 175.544 0.575 RESID 23 (D): CA 53.903 53.903 55.659 -1.756 RESID 23 (D): CB 39.138 39.138 39.040 0.098 RESID 23 (D): H 8.114 8.114 8.350 -0.236 RESID 24 (W): N 121.466 121.466 116.382 5.084 RESID 24 (W): HA 4.476 4.476 4.655 -0.179 RESID 24 (W): C 176.578 176.578 175.298 1.280 RESID 24 (W): CA 58.311 58.311 57.371 0.940 RESID 24 (W): CB 29.186 29.186 29.807 -0.621 RESID 24 (W): H 8.034 8.034 7.712 0.322 RESID 25 (K): N 119.430 119.430 124.760 -5.330 RESID 25 (K): HA 4.045 4.045 3.368 0.677 RESID 25 (K): C 176.798 176.798 175.778 1.020 RESID 25 (K): CA 57.761 57.761 57.204 0.557 RESID 25 (K): CB 32.409 32.409 30.247 2.162 RESID 25 (K): H 7.880 7.880 6.614 1.266 RESID 26 (S): N 113.780 113.780 116.833 -3.053 RESID 26 (S): HA 4.461 4.461 4.374 0.087 RESID 26 (S): C 174.957 174.957 174.399 0.558 RESID 26 (S): CA 58.760 58.760 58.544 0.216 RESID 26 (S): CB 63.889 63.889 62.987 0.902 RESID 26 (S): H 7.893 7.893 8.117 -0.224 RESID 27 (S): N 116.730 116.730 120.111 -3.381 RESID 27 (S): HA 4.328 4.328 4.563 -0.235 RESID 27 (S): C 175.563 175.563 175.002 0.561 RESID 27 (S): CA 59.856 59.856 57.810 2.046 RESID 27 (S): CB 63.819 63.819 62.295 1.524 RESID 27 (S): H 8.137 8.137 8.858 -0.721 RESID 28 (G): N 110.734 110.734 109.080 1.654 RESID 28 (G): C 174.314 174.314 173.352 0.962 RESID 28 (G): CA 46.125 46.125 45.880 0.245 RESID 28 (G): H 8.477 8.477 7.446 1.031 RESID 29 (A): N 121.690 121.690 120.452 1.238 RESID 29 (A): HA 4.289 4.289 4.113 0.176 RESID 29 (A): C 177.330 177.330 176.872 0.458 RESID 29 (A): CA 53.174 53.174 52.737 0.437 RESID 29 (A): CB 19.884 19.884 17.159 2.725 RESID 29 (A): H 8.189 8.189 8.224 -0.035 RESID 30 (L): N 117.292 117.292 113.854 3.438 RESID 30 (L): HA 4.079 4.079 4.707 -0.628 RESID 30 (L): C 177.377 177.377 177.223 0.154 RESID 30 (L): CA 58.234 58.234 55.459 2.775 RESID 30 (L): CB 42.414 42.414 42.420 -0.006 RESID 30 (L): H 7.873 7.873 8.030 -0.157 RESID 31 (I): N 116.517 116.517 119.726 -3.209 RESID 31 (I): HA 3.883 3.883 4.325 -0.442 RESID 31 (I): CA 66.266 66.266 65.226 1.040 RESID 31 (I): CB 34.756 34.756 35.348 -0.592 RESID 31 (I): H 8.262 8.262 8.055 0.207 RESID 32 (P): HA 4.212 4.212 4.328 -0.116 RESID 32 (P): CA 65.993 65.993 64.980 1.013 RESID 32 (P): CB 30.992 30.992 30.827 0.165 RESID 33 (A): N 118.208 118.208 120.687 -2.479 RESID 33 (A): HA 4.066 4.066 4.370 -0.304 RESID 33 (A): C 178.814 178.814 178.907 -0.093 RESID 33 (A): CA 55.689 55.689 52.815 2.874 RESID 33 (A): CB 18.379 18.379 19.594 -1.215 RESID 33 (A): H 7.613 7.613 7.310 0.303 RESID 34 (I): N 117.730 117.730 118.080 -0.350 RESID 34 (I): HA 3.665 3.665 3.608 0.057 RESID 34 (I): C 177.826 177.826 177.312 0.514 RESID 34 (I): CA 65.154 65.154 64.916 0.238 RESID 34 (I): CB 37.283 37.283 37.658 -0.375 RESID 34 (I): H 8.259 8.259 7.764 0.495 RESID 35 (Y): N 118.693 118.693 119.953 -1.260 RESID 35 (Y): HA 4.093 4.093 4.263 -0.170 RESID 35 (Y): C 177.885 177.885 177.541 0.344 RESID 35 (Y): CA 61.638 61.638 61.480 0.158 RESID 35 (Y): CB 37.924 37.924 38.995 -1.071 RESID 35 (Y): H 8.347 8.347 7.893 0.454 RESID 36 (M): N 117.356 117.356 120.525 -3.169 RESID 36 (M): HA 4.220 4.220 4.273 -0.053 RESID 36 (M): C 177.903 177.903 178.341 -0.438 RESID 36 (M): CA 58.653 58.653 58.628 0.025 RESID 36 (M): CB 32.172 32.172 32.620 -0.448 RESID 36 (M): H 8.252 8.252 8.265 -0.013 RESID 37 (L): N 119.978 119.978 118.726 1.252 RESID 37 (L): HA 4.028 4.028 4.245 -0.217 RESID 37 (L): C 178.393 178.393 177.573 0.820 RESID 37 (L): CA 58.642 58.642 56.810 1.832 RESID 37 (L): CB 41.989 41.989 42.039 -0.050 RESID 37 (L): H 8.301 8.301 8.445 -0.144 RESID 38 (V): N 117.991 117.991 116.570 1.421 RESID 38 (V): HA 3.502 3.502 4.013 -0.511 RESID 38 (V): C 177.962 177.962 175.929 2.033 RESID 38 (V): CA 67.155 67.155 63.330 3.825 RESID 38 (V): CB 31.415 31.415 32.060 -0.645 RESID 38 (V): H 8.414 8.414 7.666 0.748 RESID 39 (F): N 119.830 119.830 120.651 -0.821 RESID 39 (F): HA 4.178 4.178 4.174 0.004 RESID 39 (F): C 178.233 178.233 175.805 2.428 RESID 39 (F): CA 61.503 61.503 61.512 -0.009 RESID 39 (F): CB 39.058 39.058 39.884 -0.826 RESID 39 (F): H 8.337 8.337 7.502 0.835 RESID 40 (L): N 119.985 119.985 113.470 6.515 RESID 40 (L): HA 3.966 3.966 4.062 -0.096 RESID 40 (L): C 179.279 179.279 176.236 3.043 RESID 40 (L): CA 57.872 57.872 55.477 2.395 RESID 40 (L): CB 42.387 42.387 42.234 0.152 RESID 40 (L): H 8.603 8.603 7.401 1.202 RESID 41 (L): N 118.649 118.649 121.144 -2.495 RESID 41 (L): HA 4.044 4.044 4.502 -0.458 RESID 41 (L): C 178.670 178.670 176.679 1.991 RESID 41 (L): CA 57.683 57.683 54.516 3.167 RESID 41 (L): CB 41.931 41.931 42.143 -0.212 RESID 41 (L): H 8.486 8.486 7.236 1.250 RESID 42 (G): N 105.262 105.262 108.651 -3.389 RESID 42 (G): C 174.814 174.814 174.616 0.198 RESID 42 (G): CA 46.405 46.405 45.744 0.661 RESID 42 (G): H 8.289 8.289 8.415 -0.126 RESID 43 (T): N 111.955 111.955 114.541 -2.586 RESID 43 (T): HA 4.243 4.243 4.438 -0.195 RESID 43 (T): C 175.888 175.888 175.296 0.592 RESID 43 (T): CA 63.505 63.505 62.084 1.421 RESID 43 (T): CB 69.598 69.598 69.857 -0.259 RESID 43 (T): H 7.891 7.891 7.879 0.012 RESID 44 (T): N 111.997 111.997 117.025 -5.028 RESID 44 (T): HA 4.320 4.320 3.905 0.415 RESID 44 (T): C 175.543 175.543 176.051 -0.508 RESID 44 (T): CA 63.009 63.009 64.329 -1.319 RESID 44 (T): CB 69.881 69.881 68.830 1.051 RESID 44 (T): H 7.740 7.740 7.718 0.022 RESID 45 (G): N 109.564 109.564 109.369 0.195 RESID 45 (G): C 174.928 174.928 174.543 0.385 RESID 45 (G): CA 46.420 46.420 46.809 -0.389 RESID 45 (G): H 8.243 8.243 8.118 0.125 RESID 46 (N): N 117.851 117.851 116.535 1.316 RESID 46 (N): HA 4.717 4.717 4.647 0.070 RESID 46 (N): C 176.127 176.127 175.611 0.516 RESID 46 (N): CA 54.614 54.614 52.745 1.869 RESID 46 (N): CB 39.311 39.311 38.720 0.591 RESID 46 (N): H 8.170 8.170 7.921 0.249 RESID 47 (G): N 108.287 108.287 108.333 -0.046 RESID 47 (G): C 174.612 174.612 174.178 0.434 RESID 47 (G): CA 47.241 47.241 46.474 0.767 RESID 47 (G): H 8.663 8.663 8.566 0.097 RESID 48 (L): N 120.479 120.479 118.438 2.041 RESID 48 (L): HA 4.268 4.268 4.629 -0.361 RESID 48 (L): C 179.407 179.407 177.253 2.154 RESID 48 (L): CA 57.592 57.592 55.341 2.251 RESID 48 (L): CB 41.738 41.738 42.214 -0.476 RESID 48 (L): H 8.149 8.149 7.961 0.188 RESID 49 (V): N 119.968 119.968 116.806 3.162 RESID 49 (V): HA 3.816 3.816 4.013 -0.197 RESID 49 (V): C 177.444 177.444 176.219 1.225 RESID 49 (V): CA 65.943 65.943 62.964 2.979 RESID 49 (V): CB 31.678 31.678 31.699 -0.021 RESID 49 (V): H 7.969 7.969 8.033 -0.064 RESID 50 (L): N 119.329 119.329 114.560 4.769 RESID 50 (L): HA 4.012 4.012 4.760 -0.748 RESID 50 (L): C 178.085 178.085 177.148 0.937 RESID 50 (L): CA 57.917 57.917 55.279 2.638 RESID 50 (L): CB 41.706 41.706 42.418 -0.712 RESID 50 (L): H 7.814 7.814 7.313 0.501 RESID 51 (W): N 118.186 118.186 123.934 -5.748 RESID 51 (W): HA 4.489 4.489 4.804 -0.315 RESID 51 (W): C 177.377 177.377 176.896 0.481 RESID 51 (W): CA 60.058 60.058 59.337 0.721 RESID 51 (W): CB 29.781 29.781 29.596 0.185 RESID 51 (W): H 8.125 8.125 7.604 0.521 RESID 52 (T): N 113.180 113.180 114.150 -0.970 RESID 52 (T): HA 3.787 3.787 3.605 0.182 RESID 52 (T): C 176.309 176.309 176.388 -0.079 RESID 52 (T): CA 66.473 66.473 64.405 2.068 RESID 52 (T): CB 68.865 68.865 68.480 0.385 RESID 52 (T): H 8.079 8.079 7.985 0.094 RESID 53 (V): N 119.953 119.953 119.980 -0.027 RESID 53 (V): HA 3.648 3.648 3.729 -0.081 RESID 53 (V): C 177.252 177.252 176.641 0.611 RESID 53 (V): CA 66.086 66.086 65.268 0.818 RESID 53 (V): CB 31.704 31.704 31.634 0.070 RESID 53 (V): H 7.913 7.913 7.348 0.565 RESID 54 (F): N 118.204 118.204 115.986 2.218 RESID 54 (F): HA 4.247 4.247 4.261 -0.014 RESID 54 (F): C 177.144 177.144 174.800 2.344 RESID 54 (F): CA 60.454 60.454 58.724 1.730 RESID 54 (F): CB 39.116 39.116 37.250 1.866 RESID 54 (F): H 8.030 8.030 8.384 -0.354 RESID 55 (R): N 117.725 117.725 112.994 4.731 RESID 55 (R): HA 3.884 3.884 4.305 -0.421 RESID 55 (R): C 177.443 177.443 176.764 0.679 RESID 55 (R): CA 57.554 57.554 56.089 1.465 RESID 55 (R): CB 29.807 29.807 30.173 -0.366 RESID 55 (R): H 8.034 8.034 7.386 0.648 RESID 56 (K): N 118.622 118.622 122.720 -4.098 RESID 56 (K): HA 4.164 4.164 3.968 0.196 RESID 56 (K): C 177.418 177.418 177.527 -0.109 RESID 56 (K): CA 57.517 57.517 59.369 -1.852 RESID 56 (K): CB 32.808 32.808 32.276 0.532 RESID 56 (K): H 7.804 7.804 7.928 -0.124 RESID 57 (K): N 118.937 118.937 114.834 4.103 RESID 57 (K): HA 4.258 4.258 4.007 0.251 RESID 57 (K): C 177.029 177.029 177.009 0.020 RESID 57 (K): CA 56.610 56.610 56.844 -0.234 RESID 57 (K): CB 32.878 32.878 32.011 0.867 RESID 57 (K): H 7.974 7.974 7.558 0.416 RESID 58 (G): N 107.785 107.785 106.547 1.238 RESID 58 (G): C 173.543 173.543 174.326 -0.783 RESID 58 (G): CA 45.473 45.473 44.573 0.900 RESID 58 (G): H 8.136 8.136 7.511 0.625 RESID 59 (H): N 117.024 117.024 117.701 -0.677 RESID 59 (H): HA 4.622 4.622 3.597 1.025 RESID 59 (H): C 174.183 174.183 175.053 -0.870 RESID 59 (H): CA 55.281 55.281 59.039 -3.758 RESID 59 (H): CB 29.081 29.081 28.433 0.648 RESID 59 (H): H 8.163 8.163 8.375 -0.212 RESID 60 (H): N 118.841 118.841 117.050 1.791 RESID 60 (H): HA 4.630 4.630 4.700 -0.070 RESID 60 (H): C 174.157 174.157 174.241 -0.084 RESID 60 (H): CA 55.340 55.340 56.973 -1.633 RESID 60 (H): CB 29.104 29.104 32.175 -3.071 RESID 60 (H): H 8.507 8.507 8.271 0.236 RESID 61 (H): N 119.636 119.636 115.037 4.599 RESID 61 (H): HA 4.654 4.654 4.570 0.084 RESID 61 (H): C 174.095 174.095 174.686 -0.591 RESID 61 (H): CA 55.329 55.329 55.280 0.049 RESID 61 (H): CB 29.234 29.234 31.895 -2.661 RESID 61 (H): H 8.613 8.613 8.369 0.244 RESID 62 (H): N 120.286 120.286 122.901 -2.615 RESID 62 (H): HA 4.660 4.660 4.716 -0.056 RESID 62 (H): C 173.928 173.928 175.255 -1.327 RESID 62 (H): CA 55.356 55.356 55.374 -0.018 RESID 62 (H): CB 29.329 29.329 30.581 -1.252 RESID 62 (H): H 8.680 8.680 9.004 -0.324 RESID 63 (H): N 120.408 120.408 114.139 6.269 RESID 63 (H): HA 4.649 4.649 4.690 -0.041 RESID 63 (H): C 173.437 173.437 174.385 -0.948 RESID 63 (H): CA 55.564 55.564 55.832 -0.268 RESID 63 (H): CB 29.483 29.483 28.895 0.588 RESID 63 (H): H 8.541 8.541 8.510 0.031 N HA C CA CB H RESID 3 (E): 2.498 0.149 -1.244 -0.385 -0.822 0.235 RESID 4 (G): 2.006 ----- 0.550 0.810 ----- -0.001 RESID 5 (G): -0.756 ----- -1.177 1.002 ----- 0.884 RESID 6 (D): -4.501 0.193 -0.817 -1.656 -1.617 -0.372 RESID 7 (F): 8.674 -0.233 2.131 3.551 0.944 1.667 RESID 8 (D): -4.990 0.046 -0.192 -0.801 -1.160 0.183 RESID 9 (N): -3.434 -0.059 -0.161 0.200 -1.148 -0.477 RESID 10 (Y): -0.061 -0.305 -1.585 0.339 -0.717 -0.388 RESID 11 (Y): -0.297 0.338 -1.726 -1.610 1.353 -0.728 RESID 12 (G): -0.507 ----- 0.067 0.770 ----- -0.722 RESID 13 (A): -0.387 0.061 0.064 0.531 -0.131 0.730 RESID 14 (D): 1.450 0.342 -0.282 -2.030 -0.795 -0.364 RESID 15 (N): 3.876 0.005 0.178 -0.374 -0.004 -0.150 RESID 16 (Q): 2.119 -0.236 1.378 1.373 1.113 0.075 RESID 17 (S): 0.402 -0.256 1.410 2.142 -0.988 0.760 RESID 18 (E): -2.396 -0.006 -0.898 -0.316 0.702 -0.484 RESID 19 (C): -2.977 0.040 -1.143 -2.086 -0.218 -0.539 RESID 20 (E): 4.702 -0.249 0.157 1.366 -1.868 -0.089 RESID 21 (Y): -3.617 -0.479 0.576 -0.864 2.005 -0.402 RESID 22 (T): -0.947 0.090 0.874 0.099 -0.622 -0.470 RESID 23 (D): -3.276 0.048 0.575 -1.756 0.098 -0.236 RESID 24 (W): 5.084 -0.179 1.280 0.940 -0.621 0.322 RESID 25 (K): -5.330 0.677 1.020 0.557 2.162 1.266 RESID 26 (S): -3.053 0.087 0.558 0.216 0.902 -0.224 RESID 27 (S): -3.381 -0.235 0.561 2.046 1.524 -0.721 RESID 28 (G): 1.654 ----- 0.962 0.245 ----- 1.031 RESID 29 (A): 1.238 0.176 0.458 0.437 2.725 -0.035 RESID 30 (L): 3.438 -0.628 0.154 2.775 -0.006 -0.157 RESID 31 (I): -3.209 -0.442 ----- 1.040 -0.592 0.207 RESID 32 (P): ----- -0.116 ----- 1.013 0.165 ----- RESID 33 (A): -2.479 -0.304 -0.093 2.874 -1.215 0.303 RESID 34 (I): -0.350 0.057 0.514 0.238 -0.375 0.495 RESID 35 (Y): -1.260 -0.170 0.344 0.158 -1.071 0.454 RESID 36 (M): -3.169 -0.053 -0.438 0.025 -0.448 -0.013 RESID 37 (L): 1.252 -0.217 0.820 1.832 -0.050 -0.144 RESID 38 (V): 1.421 -0.511 2.033 3.825 -0.645 0.748 RESID 39 (F): -0.821 0.004 2.428 -0.009 -0.826 0.835 RESID 40 (L): 6.515 -0.096 3.043 2.395 0.152 1.202 RESID 41 (L): -2.495 -0.458 1.991 3.167 -0.212 1.250 RESID 42 (G): -3.389 ----- 0.198 0.661 ----- -0.126 RESID 43 (T): -2.586 -0.195 0.592 1.421 -0.259 0.012 RESID 44 (T): -5.028 0.415 -0.508 -1.319 1.051 0.022 RESID 45 (G): 0.195 ----- 0.385 -0.389 ----- 0.125 RESID 46 (N): 1.316 0.070 0.516 1.869 0.591 0.249 RESID 47 (G): -0.046 ----- 0.434 0.767 ----- 0.097 RESID 48 (L): 2.041 -0.361 2.154 2.251 -0.476 0.188 RESID 49 (V): 3.162 -0.197 1.225 2.979 -0.021 -0.064 RESID 50 (L): 4.769 -0.748 0.937 2.638 -0.712 0.501 RESID 51 (W): -5.748 -0.315 0.481 0.721 0.185 0.521 RESID 52 (T): -0.970 0.182 -0.079 2.068 0.385 0.094 RESID 53 (V): -0.027 -0.081 0.611 0.818 0.070 0.565 RESID 54 (F): 2.218 -0.014 2.344 1.730 1.866 -0.354 RESID 55 (R): 4.731 -0.421 0.679 1.465 -0.366 0.648 RESID 56 (K): -4.098 0.196 -0.109 -1.852 0.532 -0.124 RESID 57 (K): 4.103 0.251 0.020 -0.234 0.867 0.416 RESID 58 (G): 1.238 ----- -0.783 0.900 ----- 0.625 RESID 59 (H): -0.677 1.025 -0.870 -3.758 0.648 -0.212 RESID 60 (H): 1.791 -0.070 -0.084 -1.633 -3.071 0.236 RESID 61 (H): 4.599 0.084 -0.591 0.049 -2.661 0.244 RESID 62 (H): -2.615 -0.056 -1.327 -0.018 -1.252 -0.324 RESID 63 (H): 6.269 -0.041 -0.948 -0.268 0.588 0.031 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 61 Average Difference: -0.114 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 67 Average Difference: 0.005 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 60 Average Difference: -0.328 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 62 Average Difference: -0.557 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 54 Average Difference: 0.061 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 61 Average Difference: -0.161 +/- 0.529 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 123.154 0.278 RESID 2 (E): HA 4.409 4.409 4.614 -0.205 RESID 2 (E): C 175.510 175.510 175.186 0.324 RESID 2 (E): CA 56.216 56.216 56.267 -0.051 RESID 2 (E): CB 29.538 29.538 30.828 -1.290 RESID 2 (E): H 8.824 8.824 8.499 0.325 RESID 3 (E): N 121.813 121.813 121.477 0.336 RESID 3 (E): HA 4.378 4.378 4.259 0.119 RESID 3 (E): C 176.299 176.299 176.261 0.038 RESID 3 (E): CA 56.292 56.292 57.218 -0.926 RESID 3 (E): CB 29.452 29.452 30.173 -0.721 RESID 3 (E): H 8.546 8.546 8.295 0.251 RESID 4 (G): N 109.619 109.619 111.693 -2.074 RESID 4 (G): C 174.449 174.449 173.626 0.823 RESID 4 (G): CA 45.530 45.530 45.350 0.180 RESID 4 (G): H 8.463 8.463 8.748 -0.285 RESID 5 (G): N 108.241 108.241 108.639 -0.398 RESID 5 (G): C 173.965 173.965 173.846 0.119 RESID 5 (G): CA 45.452 45.452 44.664 0.788 RESID 5 (G): H 8.220 8.220 7.540 0.680 RESID 6 (D): N 119.184 119.184 122.593 -3.409 RESID 6 (D): HA 4.598 4.598 4.577 0.021 RESID 6 (D): C 175.801 175.801 175.698 0.103 RESID 6 (D): CA 53.912 53.912 54.546 -0.634 RESID 6 (D): CB 39.335 39.335 40.955 -1.620 RESID 6 (D): H 8.329 8.329 8.758 -0.428 RESID 7 (F): N 119.589 119.589 117.535 2.054 RESID 7 (F): HA 4.480 4.480 4.557 -0.077 RESID 7 (F): C 175.881 175.881 174.412 1.469 RESID 7 (F): CA 58.821 58.821 57.565 1.256 RESID 7 (F): CB 39.082 39.082 40.629 -1.547 RESID 7 (F): H 8.342 8.342 7.638 0.704 RESID 8 (D): N 118.430 118.430 121.219 -2.789 RESID 8 (D): HA 4.456 4.456 4.345 0.111 RESID 8 (D): C 175.642 175.642 175.396 0.246 RESID 8 (D): CA 54.603 54.603 54.488 0.115 RESID 8 (D): CB 38.584 38.584 41.348 -2.764 RESID 8 (D): H 8.223 8.223 7.829 0.394 RESID 9 (N): N 117.097 117.097 120.087 -2.990 RESID 9 (N): HA 4.559 4.559 4.483 0.076 RESID 9 (N): C 175.264 175.264 175.450 -0.186 RESID 9 (N): CA 53.844 53.844 53.093 0.751 RESID 9 (N): CB 38.715 38.715 38.696 0.020 RESID 9 (N): H 8.069 8.069 8.540 -0.471 RESID 10 (Y): N 119.007 119.007 117.228 1.779 RESID 10 (Y): HA 4.349 4.349 4.112 0.237 RESID 10 (Y): C 175.387 175.387 176.239 -0.852 RESID 10 (Y): CA 59.194 59.194 60.639 -1.445 RESID 10 (Y): CB 38.828 38.828 37.031 1.797 RESID 10 (Y): H 7.901 7.901 7.164 0.737 RESID 11 (Y): N 117.992 117.992 120.199 -2.207 RESID 11 (Y): HA 4.443 4.443 4.311 0.132 RESID 11 (Y): C 175.765 175.765 175.743 0.022 RESID 11 (Y): CA 58.372 58.372 59.008 -0.636 RESID 11 (Y): CB 38.794 38.794 38.734 0.060 RESID 11 (Y): H 7.885 7.885 8.785 -0.900 RESID 12 (G): N 108.601 108.601 108.473 0.128 RESID 12 (G): C 173.934 173.934 174.377 -0.443 RESID 12 (G): CA 45.489 45.489 45.695 -0.206 RESID 12 (G): H 7.861 7.861 8.161 -0.300 RESID 13 (A): N 122.926 122.926 122.005 0.921 RESID 13 (A): HA 4.279 4.279 4.090 0.189 RESID 13 (A): C 177.457 177.457 178.747 -1.290 RESID 13 (A): CA 52.782 52.782 53.803 -1.021 RESID 13 (A): CB 19.447 19.447 19.149 0.298 RESID 13 (A): H 7.985 7.985 8.126 -0.141 RESID 14 (D): N 117.380 117.380 116.769 0.611 RESID 14 (D): HA 4.640 4.640 4.315 0.325 RESID 14 (D): C 175.428 175.428 178.255 -2.827 RESID 14 (D): CA 53.672 53.672 56.593 -2.921 RESID 14 (D): CB 39.365 39.365 40.138 -0.773 RESID 14 (D): H 8.330 8.330 8.577 -0.247 RESID 15 (N): N 118.465 118.465 116.381 2.084 RESID 15 (N): HA 4.639 4.639 4.512 0.127 RESID 15 (N): C 175.467 175.467 176.361 -0.894 RESID 15 (N): CA 53.657 53.657 55.346 -1.689 RESID 15 (N): CB 38.968 38.968 38.531 0.437 RESID 15 (N): H 8.207 8.207 8.289 -0.082 RESID 16 (Q): N 119.741 119.741 118.088 1.653 RESID 16 (Q): HA 4.315 4.315 4.310 0.005 RESID 16 (Q): C 176.350 176.350 174.489 1.861 RESID 16 (Q): CA 56.640 56.640 54.677 1.963 RESID 16 (Q): CB 29.096 29.096 28.389 0.707 RESID 16 (Q): H 8.292 8.292 7.669 0.623 RESID 17 (S): N 115.772 115.772 117.028 -1.256 RESID 17 (S): HA 4.390 4.390 4.475 -0.085 RESID 17 (S): C 174.799 174.799 174.586 0.213 RESID 17 (S): CA 59.165 59.165 58.479 0.686 RESID 17 (S): CB 63.651 63.651 63.016 0.635 RESID 17 (S): H 8.224 8.224 7.545 0.679 RESID 18 (E): N 121.211 121.211 123.679 -2.468 RESID 18 (E): HA 4.318 4.318 4.105 0.213 RESID 18 (E): C 176.201 176.201 175.634 0.567 RESID 18 (E): CA 56.725 56.725 57.549 -0.824 RESID 18 (E): CB 28.965 28.965 29.088 -0.123 RESID 18 (E): H 8.285 8.285 8.887 -0.602 RESID 19 (C): N 118.653 118.653 118.269 0.384 RESID 19 (C): HA 4.423 4.423 4.564 -0.141 RESID 19 (C): C 174.698 174.698 174.742 -0.044 RESID 19 (C): CA 59.075 59.075 56.319 2.756 RESID 19 (C): CB 27.850 27.850 25.729 2.121 RESID 19 (C): H 8.202 8.202 8.616 -0.414 RESID 20 (E): N 121.851 121.851 118.109 3.742 RESID 20 (E): HA 4.265 4.265 3.912 0.353 RESID 20 (E): C 176.100 176.100 175.215 0.885 RESID 20 (E): CA 56.822 56.822 57.642 -0.820 RESID 20 (E): CB 28.976 28.976 27.067 1.909 RESID 20 (E): H 8.349 8.349 8.563 -0.214 RESID 21 (Y): N 118.491 118.491 111.926 6.565 RESID 21 (Y): HA 4.418 4.418 5.489 -1.071 RESID 21 (Y): C 175.881 175.881 174.545 1.336 RESID 21 (Y): CA 58.731 58.731 56.946 1.785 RESID 21 (Y): CB 38.626 38.626 39.395 -0.769 RESID 21 (Y): H 7.974 7.974 7.794 0.180 RESID 22 (T): N 112.161 112.161 109.983 2.178 RESID 22 (T): HA 4.105 4.105 4.252 -0.147 RESID 22 (T): C 174.666 174.666 175.135 -0.469 RESID 22 (T): CA 63.190 63.190 61.996 1.194 RESID 22 (T): CB 69.306 69.306 69.670 -0.364 RESID 22 (T): H 7.747 7.747 8.024 -0.277 RESID 23 (D): N 120.529 120.529 122.166 -1.637 RESID 23 (D): HA 4.654 4.654 4.767 -0.113 RESID 23 (D): C 176.119 176.119 175.820 0.299 RESID 23 (D): CA 53.903 53.903 54.501 -0.598 RESID 23 (D): CB 39.138 39.138 41.498 -2.360 RESID 23 (D): H 8.114 8.114 8.655 -0.541 RESID 24 (W): N 121.466 121.466 118.407 3.059 RESID 24 (W): HA 4.476 4.476 4.703 -0.227 RESID 24 (W): C 176.578 176.578 176.280 0.298 RESID 24 (W): CA 58.311 58.311 57.633 0.678 RESID 24 (W): CB 29.186 29.186 29.833 -0.647 RESID 24 (W): H 8.034 8.034 7.709 0.325 RESID 25 (K): N 119.430 119.430 120.358 -0.928 RESID 25 (K): HA 4.045 4.045 3.436 0.609 RESID 25 (K): C 176.798 176.798 175.196 1.602 RESID 25 (K): CA 57.761 57.761 58.258 -0.497 RESID 25 (K): CB 32.409 32.409 30.985 1.424 RESID 25 (K): H 7.880 7.880 8.288 -0.408 RESID 26 (S): N 113.780 113.780 110.403 3.377 RESID 26 (S): HA 4.461 4.461 2.765 1.696 RESID 26 (S): C 174.957 174.957 173.505 1.452 RESID 26 (S): CA 58.760 58.760 57.562 1.198 RESID 26 (S): CB 63.889 63.889 63.520 0.368 RESID 26 (S): H 7.893 7.893 7.964 -0.071 RESID 27 (S): N 116.730 116.730 115.528 1.202 RESID 27 (S): HA 4.328 4.328 4.242 0.086 RESID 27 (S): C 175.563 175.563 173.956 1.607 RESID 27 (S): CA 59.856 59.856 59.054 0.802 RESID 27 (S): CB 63.819 63.819 63.044 0.775 RESID 27 (S): H 8.137 8.137 8.072 0.065 RESID 28 (G): N 110.734 110.734 105.515 5.219 RESID 28 (G): C 174.314 174.314 172.768 1.546 RESID 28 (G): CA 46.125 46.125 45.604 0.521 RESID 28 (G): H 8.477 8.477 7.857 0.620 RESID 29 (A): N 121.690 121.690 121.157 0.533 RESID 29 (A): HA 4.289 4.289 4.443 -0.154 RESID 29 (A): C 177.330 177.330 175.852 1.478 RESID 29 (A): CA 53.174 53.174 52.343 0.831 RESID 29 (A): CB 19.884 19.884 19.348 0.536 RESID 29 (A): H 8.189 8.189 7.499 0.690 RESID 30 (L): N 117.292 117.292 119.673 -2.381 RESID 30 (L): HA 4.079 4.079 4.519 -0.440 RESID 30 (L): C 177.377 177.377 176.443 0.934 RESID 30 (L): CA 58.234 58.234 56.719 1.515 RESID 30 (L): CB 42.414 42.414 42.316 0.098 RESID 30 (L): H 7.873 7.873 8.074 -0.201 RESID 31 (I): N 116.517 116.517 119.258 -2.741 RESID 31 (I): HA 3.883 3.883 4.112 -0.229 RESID 31 (I): CA 66.266 66.266 65.491 0.775 RESID 31 (I): CB 34.756 34.756 35.346 -0.590 RESID 31 (I): H 8.262 8.262 8.055 0.207 RESID 32 (P): HA 4.212 4.212 4.434 -0.222 RESID 32 (P): CA 65.993 65.993 65.010 0.983 RESID 32 (P): CB 30.992 30.992 30.749 0.243 RESID 33 (A): N 118.208 118.208 119.630 -1.422 RESID 33 (A): HA 4.066 4.066 4.324 -0.258 RESID 33 (A): C 178.814 178.814 179.079 -0.265 RESID 33 (A): CA 55.689 55.689 53.558 2.131 RESID 33 (A): CB 18.379 18.379 19.685 -1.306 RESID 33 (A): H 7.613 7.613 7.435 0.178 RESID 34 (I): N 117.730 117.730 120.805 -3.075 RESID 34 (I): HA 3.665 3.665 3.694 -0.029 RESID 34 (I): C 177.826 177.826 177.485 0.341 RESID 34 (I): CA 65.154 65.154 64.773 0.381 RESID 34 (I): CB 37.283 37.283 37.667 -0.384 RESID 34 (I): H 8.259 8.259 7.487 0.772 RESID 35 (Y): N 118.693 118.693 119.722 -1.029 RESID 35 (Y): HA 4.093 4.093 4.088 0.005 RESID 35 (Y): C 177.885 177.885 177.327 0.558 RESID 35 (Y): CA 61.638 61.638 61.231 0.407 RESID 35 (Y): CB 37.924 37.924 38.203 -0.279 RESID 35 (Y): H 8.347 8.347 7.862 0.485 RESID 36 (M): N 117.356 117.356 118.950 -1.594 RESID 36 (M): HA 4.220 4.220 3.541 0.679 RESID 36 (M): C 177.903 177.903 177.843 0.060 RESID 36 (M): CA 58.653 58.653 58.053 0.600 RESID 36 (M): CB 32.172 32.172 32.534 -0.362 RESID 36 (M): H 8.252 8.252 7.670 0.582 RESID 37 (L): N 119.978 119.978 120.453 -0.475 RESID 37 (L): HA 4.028 4.028 3.927 0.101 RESID 37 (L): C 178.393 178.393 179.509 -1.116 RESID 37 (L): CA 58.642 58.642 57.835 0.807 RESID 37 (L): CB 41.989 41.989 41.677 0.312 RESID 37 (L): H 8.301 8.301 8.311 -0.010 RESID 38 (V): N 117.991 117.991 118.832 -0.841 RESID 38 (V): HA 3.502 3.502 3.565 -0.063 RESID 38 (V): C 177.962 177.962 177.597 0.365 RESID 38 (V): CA 67.155 67.155 66.401 0.754 RESID 38 (V): CB 31.415 31.415 31.066 0.349 RESID 38 (V): H 8.414 8.414 7.792 0.622 RESID 39 (F): N 119.830 119.830 119.034 0.796 RESID 39 (F): HA 4.178 4.178 4.201 -0.023 RESID 39 (F): C 178.233 178.233 175.931 2.302 RESID 39 (F): CA 61.503 61.503 60.588 0.915 RESID 39 (F): CB 39.058 39.058 39.174 -0.116 RESID 39 (F): H 8.337 8.337 7.378 0.959 RESID 40 (L): N 119.985 119.985 116.825 3.160 RESID 40 (L): HA 3.966 3.966 4.077 -0.111 RESID 40 (L): C 179.279 179.279 176.842 2.437 RESID 40 (L): CA 57.872 57.872 54.878 2.994 RESID 40 (L): CB 42.387 42.387 42.265 0.122 RESID 40 (L): H 8.603 8.603 7.745 0.858 RESID 41 (L): N 118.649 118.649 117.505 1.144 RESID 41 (L): HA 4.044 4.044 4.434 -0.390 RESID 41 (L): C 178.670 178.670 177.272 1.398 RESID 41 (L): CA 57.683 57.683 54.269 3.414 RESID 41 (L): CB 41.931 41.931 42.806 -0.875 RESID 41 (L): H 8.486 8.486 7.789 0.697 RESID 42 (G): N 105.262 105.262 108.140 -2.878 RESID 42 (G): C 174.814 174.814 174.696 0.118 RESID 42 (G): CA 46.405 46.405 47.119 -0.714 RESID 42 (G): H 8.289 8.289 8.288 0.001 RESID 43 (T): N 111.955 111.955 114.111 -2.156 RESID 43 (T): HA 4.243 4.243 4.512 -0.269 RESID 43 (T): C 175.888 175.888 175.959 -0.071 RESID 43 (T): CA 63.505 63.505 63.133 0.372 RESID 43 (T): CB 69.598 69.598 69.515 0.083 RESID 43 (T): H 7.891 7.891 7.723 0.168 RESID 44 (T): N 111.997 111.997 119.308 -7.311 RESID 44 (T): HA 4.320 4.320 3.955 0.365 RESID 44 (T): C 175.543 175.543 175.840 -0.297 RESID 44 (T): CA 63.009 63.009 65.320 -2.311 RESID 44 (T): CB 69.881 69.881 68.380 1.501 RESID 44 (T): H 7.740 7.740 8.207 -0.467 RESID 45 (G): N 109.564 109.564 109.617 -0.053 RESID 45 (G): C 174.928 174.928 174.827 0.101 RESID 45 (G): CA 46.420 46.420 46.645 -0.225 RESID 45 (G): H 8.243 8.243 8.489 -0.246 RESID 46 (N): N 117.851 117.851 118.739 -0.888 RESID 46 (N): HA 4.717 4.717 4.840 -0.123 RESID 46 (N): C 176.127 176.127 175.225 0.902 RESID 46 (N): CA 54.614 54.614 52.467 2.147 RESID 46 (N): CB 39.311 39.311 38.526 0.784 RESID 46 (N): H 8.170 8.170 7.582 0.588 RESID 47 (G): N 108.287 108.287 106.101 2.186 RESID 47 (G): C 174.612 174.612 173.736 0.876 RESID 47 (G): CA 47.241 47.241 45.473 1.768 RESID 47 (G): H 8.663 8.663 8.623 0.040 RESID 48 (L): N 120.479 120.479 120.881 -0.402 RESID 48 (L): HA 4.268 4.268 4.617 -0.349 RESID 48 (L): C 179.407 179.407 177.123 2.284 RESID 48 (L): CA 57.592 57.592 55.562 2.030 RESID 48 (L): CB 41.738 41.738 42.863 -1.125 RESID 48 (L): H 8.149 8.149 7.720 0.429 RESID 49 (V): N 119.968 119.968 115.167 4.801 RESID 49 (V): HA 3.816 3.816 4.086 -0.270 RESID 49 (V): C 177.444 177.444 175.709 1.735 RESID 49 (V): CA 65.943 65.943 63.840 2.103 RESID 49 (V): CB 31.678 31.678 31.198 0.480 RESID 49 (V): H 7.969 7.969 8.017 -0.048 RESID 50 (L): N 119.329 119.329 112.725 6.604 RESID 50 (L): HA 4.012 4.012 4.812 -0.800 RESID 50 (L): C 178.085 178.085 176.382 1.703 RESID 50 (L): CA 57.917 57.917 54.739 3.178 RESID 50 (L): CB 41.706 41.706 40.854 0.852 RESID 50 (L): H 7.814 7.814 7.495 0.319 RESID 51 (W): N 118.186 118.186 123.810 -5.624 RESID 51 (W): HA 4.489 4.489 4.764 -0.275 RESID 51 (W): C 177.377 177.377 178.121 -0.744 RESID 51 (W): CA 60.058 60.058 59.575 0.482 RESID 51 (W): CB 29.781 29.781 30.121 -0.340 RESID 51 (W): H 8.125 8.125 7.553 0.572 RESID 52 (T): N 113.180 113.180 115.553 -2.373 RESID 52 (T): HA 3.787 3.787 3.025 0.762 RESID 52 (T): C 176.309 176.309 175.691 0.618 RESID 52 (T): CA 66.473 66.473 64.878 1.595 RESID 52 (T): CB 68.865 68.865 67.902 0.963 RESID 52 (T): H 8.079 8.079 8.242 -0.163 RESID 53 (V): N 119.953 119.953 117.893 2.060 RESID 53 (V): HA 3.648 3.648 3.705 -0.057 RESID 53 (V): C 177.252 177.252 177.159 0.093 RESID 53 (V): CA 66.086 66.086 65.075 1.011 RESID 53 (V): CB 31.704 31.704 31.543 0.161 RESID 53 (V): H 7.913 7.913 8.082 -0.169 RESID 54 (F): N 118.204 118.204 120.183 -1.979 RESID 54 (F): HA 4.247 4.247 4.139 0.108 RESID 54 (F): C 177.144 177.144 175.597 1.547 RESID 54 (F): CA 60.454 60.454 61.570 -1.116 RESID 54 (F): CB 39.116 39.116 39.344 -0.228 RESID 54 (F): H 8.030 8.030 7.783 0.247 RESID 55 (R): N 117.725 117.725 115.183 2.542 RESID 55 (R): HA 3.884 3.884 4.318 -0.434 RESID 55 (R): C 177.443 177.443 175.856 1.587 RESID 55 (R): CA 57.554 57.554 55.573 1.981 RESID 55 (R): CB 29.807 29.807 28.901 0.906 RESID 55 (R): H 8.034 8.034 7.606 0.428 RESID 56 (K): N 118.622 118.622 120.168 -1.546 RESID 56 (K): HA 4.164 4.164 4.057 0.107 RESID 56 (K): C 177.418 177.418 177.715 -0.297 RESID 56 (K): CA 57.517 57.517 57.924 -0.407 RESID 56 (K): CB 32.808 32.808 32.751 0.057 RESID 56 (K): H 7.804 7.804 7.417 0.387 RESID 57 (K): N 118.937 118.937 117.669 1.268 RESID 57 (K): HA 4.258 4.258 3.991 0.267 RESID 57 (K): C 177.029 177.029 177.163 -0.134 RESID 57 (K): CA 56.610 56.610 57.846 -1.236 RESID 57 (K): CB 32.878 32.878 32.197 0.681 RESID 57 (K): H 7.974 7.974 7.692 0.282 RESID 58 (G): N 107.785 107.785 107.653 0.132 RESID 58 (G): C 173.543 173.543 172.444 1.099 RESID 58 (G): CA 45.473 45.473 44.164 1.309 RESID 58 (G): H 8.136 8.136 8.022 0.114 RESID 59 (H): N 117.024 117.024 118.647 -1.623 RESID 59 (H): HA 4.622 4.622 4.643 -0.021 RESID 59 (H): C 174.183 174.183 173.945 0.238 RESID 59 (H): CA 55.281 55.281 54.792 0.489 RESID 59 (H): CB 29.081 29.081 29.782 -0.701 RESID 59 (H): H 8.163 8.163 7.951 0.212 RESID 60 (H): N 118.841 118.841 121.927 -3.086 RESID 60 (H): HA 4.630 4.630 4.042 0.588 RESID 60 (H): C 174.157 174.157 174.715 -0.558 RESID 60 (H): CA 55.340 55.340 57.894 -2.554 RESID 60 (H): CB 29.104 29.104 29.710 -0.606 RESID 60 (H): H 8.507 8.507 8.729 -0.222 RESID 61 (H): N 119.636 119.636 118.374 1.262 RESID 61 (H): HA 4.654 4.654 4.440 0.214 RESID 61 (H): C 174.095 174.095 175.204 -1.109 RESID 61 (H): CA 55.329 55.329 56.051 -0.723 RESID 61 (H): CB 29.234 29.234 30.483 -1.249 RESID 61 (H): H 8.613 8.613 8.254 0.359 RESID 62 (H): N 120.286 120.286 120.459 -0.173 RESID 62 (H): HA 4.660 4.660 4.215 0.445 RESID 62 (H): C 173.928 173.928 174.057 -0.129 RESID 62 (H): CA 55.356 55.356 56.828 -1.472 RESID 62 (H): CB 29.329 29.329 30.613 -1.284 RESID 62 (H): H 8.680 8.680 8.337 0.343 RESID 63 (H): N 120.408 120.408 118.674 1.734 RESID 63 (H): HA 4.649 4.649 4.642 0.007 RESID 63 (H): C 173.437 173.437 174.606 -1.169 RESID 63 (H): CA 55.564 55.564 55.789 -0.225 RESID 63 (H): CB 29.483 29.483 29.591 -0.108 RESID 63 (H): H 8.541 8.541 9.099 -0.558 N HA C CA CB H RESID 3 (E): 0.336 0.119 0.038 -0.926 -0.721 0.251 RESID 4 (G): -2.074 ----- 0.823 0.180 ----- -0.285 RESID 5 (G): -0.398 ----- 0.119 0.788 ----- 0.680 RESID 6 (D): -3.409 0.021 0.103 -0.634 -1.620 -0.428 RESID 7 (F): 2.054 -0.077 1.469 1.256 -1.547 0.704 RESID 8 (D): -2.789 0.111 0.246 0.115 -2.764 0.394 RESID 9 (N): -2.990 0.076 -0.186 0.751 0.020 -0.471 RESID 10 (Y): 1.779 0.237 -0.852 -1.445 1.797 0.737 RESID 11 (Y): -2.207 0.132 0.022 -0.636 0.060 -0.900 RESID 12 (G): 0.128 ----- -0.443 -0.206 ----- -0.300 RESID 13 (A): 0.921 0.189 -1.290 -1.021 0.298 -0.141 RESID 14 (D): 0.611 0.325 -2.827 -2.921 -0.773 -0.247 RESID 15 (N): 2.084 0.127 -0.894 -1.689 0.437 -0.082 RESID 16 (Q): 1.653 0.005 1.861 1.963 0.707 0.623 RESID 17 (S): -1.256 -0.085 0.213 0.686 0.635 0.679 RESID 18 (E): -2.468 0.213 0.567 -0.824 -0.123 -0.602 RESID 19 (C): 0.384 -0.141 -0.044 2.756 2.121 -0.414 RESID 20 (E): 3.742 0.353 0.885 -0.820 1.909 -0.214 RESID 21 (Y): 6.565 -1.071 1.336 1.785 -0.769 0.180 RESID 22 (T): 2.178 -0.147 -0.469 1.194 -0.364 -0.277 RESID 23 (D): -1.637 -0.113 0.299 -0.598 -2.360 -0.541 RESID 24 (W): 3.059 -0.227 0.298 0.678 -0.647 0.325 RESID 25 (K): -0.928 0.609 1.602 -0.497 1.424 -0.408 RESID 26 (S): 3.377 1.696 1.452 1.198 0.368 -0.071 RESID 27 (S): 1.202 0.086 1.607 0.802 0.775 0.065 RESID 28 (G): 5.219 ----- 1.546 0.521 ----- 0.620 RESID 29 (A): 0.533 -0.154 1.478 0.831 0.536 0.690 RESID 30 (L): -2.381 -0.440 0.934 1.515 0.098 -0.201 RESID 31 (I): -2.741 -0.229 ----- 0.775 -0.590 0.207 RESID 32 (P): ----- -0.222 ----- 0.983 0.243 ----- RESID 33 (A): -1.422 -0.258 -0.265 2.131 -1.306 0.178 RESID 34 (I): -3.075 -0.029 0.341 0.381 -0.384 0.772 RESID 35 (Y): -1.029 0.005 0.558 0.407 -0.279 0.485 RESID 36 (M): -1.594 0.679 0.060 0.600 -0.362 0.582 RESID 37 (L): -0.475 0.101 -1.116 0.807 0.312 -0.010 RESID 38 (V): -0.841 -0.063 0.365 0.754 0.349 0.622 RESID 39 (F): 0.796 -0.023 2.302 0.915 -0.116 0.959 RESID 40 (L): 3.160 -0.111 2.437 2.994 0.122 0.858 RESID 41 (L): 1.144 -0.390 1.398 3.414 -0.875 0.697 RESID 42 (G): -2.878 ----- 0.118 -0.714 ----- 0.001 RESID 43 (T): -2.156 -0.269 -0.071 0.372 0.083 0.168 RESID 44 (T): -7.311 0.365 -0.297 -2.311 1.501 -0.467 RESID 45 (G): -0.053 ----- 0.101 -0.225 ----- -0.246 RESID 46 (N): -0.888 -0.123 0.902 2.147 0.784 0.588 RESID 47 (G): 2.186 ----- 0.876 1.768 ----- 0.040 RESID 48 (L): -0.402 -0.349 2.284 2.030 -1.125 0.429 RESID 49 (V): 4.801 -0.270 1.735 2.103 0.480 -0.048 RESID 50 (L): 6.604 -0.800 1.703 3.178 0.852 0.319 RESID 51 (W): -5.624 -0.275 -0.744 0.482 -0.340 0.572 RESID 52 (T): -2.373 0.762 0.618 1.595 0.963 -0.163 RESID 53 (V): 2.060 -0.057 0.093 1.011 0.161 -0.169 RESID 54 (F): -1.979 0.108 1.547 -1.116 -0.228 0.247 RESID 55 (R): 2.542 -0.434 1.587 1.981 0.906 0.428 RESID 56 (K): -1.546 0.107 -0.297 -0.407 0.057 0.387 RESID 57 (K): 1.268 0.267 -0.134 -1.236 0.681 0.282 RESID 58 (G): 0.132 ----- 1.099 1.309 ----- 0.114 RESID 59 (H): -1.623 -0.021 0.238 0.489 -0.701 0.212 RESID 60 (H): -3.086 0.588 -0.558 -2.554 -0.606 -0.222 RESID 61 (H): 1.262 0.214 -1.109 -0.723 -1.249 0.359 RESID 62 (H): -0.173 0.445 -0.129 -1.472 -1.284 0.343 RESID 63 (H): 1.734 0.007 -1.169 -0.225 -0.108 -0.558 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 61 Average Difference: 0.000 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 67 Average Difference: -0.033 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 60 Average Difference: -0.412 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 62 Average Difference: -0.426 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 54 Average Difference: 0.071 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 61 Average Difference: -0.142 +/- 0.434 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.511 2.921 RESID 2 (E): HA 4.409 4.409 3.987 0.422 RESID 2 (E): C 175.510 175.510 175.679 -0.169 RESID 2 (E): CA 56.216 56.216 56.894 -0.678 RESID 2 (E): CB 29.538 29.538 29.012 0.526 RESID 2 (E): H 8.824 8.824 8.723 0.101 RESID 3 (E): N 121.813 121.813 119.974 1.839 RESID 3 (E): HA 4.378 4.378 4.090 0.288 RESID 3 (E): C 176.299 176.299 177.561 -1.262 RESID 3 (E): CA 56.292 56.292 57.644 -1.352 RESID 3 (E): CB 29.452 29.452 30.126 -0.674 RESID 3 (E): H 8.546 8.546 8.296 0.250 RESID 4 (G): N 109.619 109.619 106.832 2.787 RESID 4 (G): C 174.449 174.449 174.775 -0.326 RESID 4 (G): CA 45.530 45.530 44.985 0.545 RESID 4 (G): H 8.463 8.463 8.978 -0.515 RESID 5 (G): N 108.241 108.241 108.542 -0.301 RESID 5 (G): C 173.965 173.965 175.183 -1.218 RESID 5 (G): CA 45.452 45.452 44.334 1.118 RESID 5 (G): H 8.220 8.220 7.990 0.230 RESID 6 (D): N 119.184 119.184 122.451 -3.267 RESID 6 (D): HA 4.598 4.598 4.443 0.155 RESID 6 (D): C 175.801 175.801 177.005 -1.204 RESID 6 (D): CA 53.912 53.912 55.825 -1.913 RESID 6 (D): CB 39.335 39.335 41.088 -1.753 RESID 6 (D): H 8.329 8.329 8.560 -0.231 RESID 7 (F): N 119.589 119.589 113.835 5.754 RESID 7 (F): HA 4.480 4.480 4.707 -0.227 RESID 7 (F): C 175.881 175.881 173.986 1.895 RESID 7 (F): CA 58.821 58.821 55.056 3.765 RESID 7 (F): CB 39.082 39.082 38.175 0.908 RESID 7 (F): H 8.342 8.342 7.439 0.903 RESID 8 (D): N 118.430 118.430 123.556 -5.126 RESID 8 (D): HA 4.456 4.456 4.090 0.366 RESID 8 (D): C 175.642 175.642 176.562 -0.920 RESID 8 (D): CA 54.603 54.603 54.715 -0.112 RESID 8 (D): CB 38.584 38.584 41.279 -2.695 RESID 8 (D): H 8.223 8.223 7.825 0.398 RESID 9 (N): N 117.097 117.097 123.964 -6.867 RESID 9 (N): HA 4.559 4.559 4.079 0.480 RESID 9 (N): C 175.264 175.264 174.958 0.306 RESID 9 (N): CA 53.844 53.844 52.676 1.168 RESID 9 (N): CB 38.715 38.715 38.310 0.405 RESID 9 (N): H 8.069 8.069 8.438 -0.369 RESID 10 (Y): N 119.007 119.007 114.472 4.535 RESID 10 (Y): HA 4.349 4.349 4.150 0.199 RESID 10 (Y): C 175.387 175.387 175.804 -0.417 RESID 10 (Y): CA 59.194 59.194 59.994 -0.800 RESID 10 (Y): CB 38.828 38.828 36.172 2.656 RESID 10 (Y): H 7.901 7.901 7.449 0.452 RESID 11 (Y): N 117.992 117.992 118.345 -0.353 RESID 11 (Y): HA 4.443 4.443 4.163 0.280 RESID 11 (Y): C 175.765 175.765 176.273 -0.508 RESID 11 (Y): CA 58.372 58.372 59.071 -0.699 RESID 11 (Y): CB 38.794 38.794 37.866 0.928 RESID 11 (Y): H 7.885 7.885 8.115 -0.230 RESID 12 (G): N 108.601 108.601 106.465 2.136 RESID 12 (G): C 173.934 173.934 174.058 -0.124 RESID 12 (G): CA 45.489 45.489 46.164 -0.675 RESID 12 (G): H 7.861 7.861 8.620 -0.759 RESID 13 (A): N 122.926 122.926 123.326 -0.400 RESID 13 (A): HA 4.279 4.279 3.861 0.418 RESID 13 (A): C 177.457 177.457 179.343 -1.886 RESID 13 (A): CA 52.782 52.782 54.712 -1.930 RESID 13 (A): CB 19.447 19.447 16.786 2.661 RESID 13 (A): H 7.985 7.985 7.683 0.302 RESID 14 (D): N 117.380 117.380 121.755 -4.375 RESID 14 (D): HA 4.640 4.640 4.410 0.230 RESID 14 (D): C 175.428 175.428 178.460 -3.032 RESID 14 (D): CA 53.672 53.672 56.652 -2.980 RESID 14 (D): CB 39.365 39.365 40.504 -1.139 RESID 14 (D): H 8.330 8.330 8.586 -0.256 RESID 15 (N): N 118.465 118.465 116.861 1.604 RESID 15 (N): HA 4.639 4.639 4.532 0.107 RESID 15 (N): C 175.467 175.467 175.355 0.112 RESID 15 (N): CA 53.657 53.657 55.391 -1.734 RESID 15 (N): CB 38.968 38.968 38.817 0.151 RESID 15 (N): H 8.207 8.207 7.947 0.260 RESID 16 (Q): N 119.741 119.741 115.656 4.085 RESID 16 (Q): HA 4.315 4.315 4.506 -0.191 RESID 16 (Q): C 176.350 176.350 175.046 1.304 RESID 16 (Q): CA 56.640 56.640 55.498 1.141 RESID 16 (Q): CB 29.096 29.096 28.711 0.385 RESID 16 (Q): H 8.292 8.292 7.731 0.561 RESID 17 (S): N 115.772 115.772 115.249 0.523 RESID 17 (S): HA 4.390 4.390 4.739 -0.349 RESID 17 (S): C 174.799 174.799 172.707 2.092 RESID 17 (S): CA 59.165 59.165 57.311 1.854 RESID 17 (S): CB 63.651 63.651 66.025 -2.374 RESID 17 (S): H 8.224 8.224 8.197 0.027 RESID 18 (E): N 121.211 121.211 121.773 -0.562 RESID 18 (E): HA 4.318 4.318 4.210 0.108 RESID 18 (E): C 176.201 176.201 175.305 0.896 RESID 18 (E): CA 56.725 56.725 57.519 -0.794 RESID 18 (E): CB 28.965 28.965 28.047 0.918 RESID 18 (E): H 8.285 8.285 8.636 -0.351 RESID 19 (C): N 118.653 118.653 123.840 -5.187 RESID 19 (C): HA 4.423 4.423 4.398 0.025 RESID 19 (C): C 174.698 174.698 173.289 1.409 RESID 19 (C): CA 59.075 59.075 57.630 1.444 RESID 19 (C): CB 27.850 27.850 28.331 -0.481 RESID 19 (C): H 8.202 8.202 8.047 0.155 RESID 20 (E): N 121.851 121.851 120.463 1.388 RESID 20 (E): HA 4.265 4.265 3.999 0.266 RESID 20 (E): C 176.100 176.100 175.294 0.806 RESID 20 (E): CA 56.822 56.822 58.263 -1.441 RESID 20 (E): CB 28.976 28.976 28.255 0.721 RESID 20 (E): H 8.349 8.349 8.598 -0.249 RESID 21 (Y): N 118.491 118.491 114.591 3.900 RESID 21 (Y): HA 4.418 4.418 5.004 -0.586 RESID 21 (Y): C 175.881 175.881 175.175 0.706 RESID 21 (Y): CA 58.731 58.731 56.417 2.314 RESID 21 (Y): CB 38.626 38.626 37.712 0.914 RESID 21 (Y): H 7.974 7.974 7.853 0.121 RESID 22 (T): N 112.161 112.161 112.114 0.047 RESID 22 (T): HA 4.105 4.105 4.197 -0.092 RESID 22 (T): C 174.666 174.666 174.233 0.433 RESID 22 (T): CA 63.190 63.190 62.482 0.708 RESID 22 (T): CB 69.306 69.306 69.429 -0.123 RESID 22 (T): H 7.747 7.747 7.861 -0.114 RESID 23 (D): N 120.529 120.529 124.046 -3.517 RESID 23 (D): HA 4.654 4.654 4.632 0.022 RESID 23 (D): C 176.119 176.119 175.810 0.309 RESID 23 (D): CA 53.903 53.903 55.836 -1.933 RESID 23 (D): CB 39.138 39.138 38.820 0.318 RESID 23 (D): H 8.114 8.114 8.839 -0.725 RESID 24 (W): N 121.466 121.466 116.735 4.731 RESID 24 (W): HA 4.476 4.476 4.713 -0.237 RESID 24 (W): C 176.578 176.578 174.696 1.882 RESID 24 (W): CA 58.311 58.311 57.371 0.940 RESID 24 (W): CB 29.186 29.186 30.012 -0.826 RESID 24 (W): H 8.034 8.034 7.775 0.259 RESID 25 (K): N 119.430 119.430 124.241 -4.811 RESID 25 (K): HA 4.045 4.045 2.639 1.406 RESID 25 (K): C 176.798 176.798 175.680 1.118 RESID 25 (K): CA 57.761 57.761 56.635 1.126 RESID 25 (K): CB 32.409 32.409 31.361 1.048 RESID 25 (K): H 7.880 7.880 6.666 1.214 RESID 26 (S): N 113.780 113.780 118.329 -4.549 RESID 26 (S): HA 4.461 4.461 4.314 0.147 RESID 26 (S): C 174.957 174.957 173.628 1.329 RESID 26 (S): CA 58.760 58.760 58.559 0.202 RESID 26 (S): CB 63.889 63.889 62.589 1.300 RESID 26 (S): H 7.893 7.893 7.947 -0.054 RESID 27 (S): N 116.730 116.730 118.505 -1.775 RESID 27 (S): HA 4.328 4.328 4.414 -0.086 RESID 27 (S): C 175.563 175.563 176.110 -0.547 RESID 27 (S): CA 59.856 59.856 60.605 -0.750 RESID 27 (S): CB 63.819 63.819 63.284 0.535 RESID 27 (S): H 8.137 8.137 8.790 -0.653 RESID 28 (G): N 110.734 110.734 109.327 1.407 RESID 28 (G): C 174.314 174.314 173.382 0.932 RESID 28 (G): CA 46.125 46.125 45.409 0.716 RESID 28 (G): H 8.477 8.477 8.253 0.224 RESID 29 (A): N 121.690 121.690 120.424 1.266 RESID 29 (A): HA 4.289 4.289 4.146 0.143 RESID 29 (A): C 177.330 177.330 176.865 0.465 RESID 29 (A): CA 53.174 53.174 52.427 0.747 RESID 29 (A): CB 19.884 19.884 17.222 2.662 RESID 29 (A): H 8.189 8.189 7.968 0.221 RESID 30 (L): N 117.292 117.292 113.288 4.004 RESID 30 (L): HA 4.079 4.079 4.546 -0.467 RESID 30 (L): C 177.377 177.377 176.763 0.614 RESID 30 (L): CA 58.234 58.234 54.684 3.550 RESID 30 (L): CB 42.414 42.414 42.195 0.219 RESID 30 (L): H 7.873 7.873 8.041 -0.168 RESID 31 (I): N 116.517 116.517 120.682 -4.165 RESID 31 (I): HA 3.883 3.883 4.185 -0.302 RESID 31 (I): CA 66.266 66.266 64.839 1.427 RESID 31 (I): CB 34.756 34.756 35.530 -0.774 RESID 31 (I): H 8.262 8.262 8.185 0.077 RESID 32 (P): HA 4.212 4.212 4.578 -0.366 RESID 32 (P): CA 65.993 65.993 63.390 2.603 RESID 32 (P): CB 30.992 30.992 30.623 0.369 RESID 33 (A): N 118.208 118.208 120.809 -2.601 RESID 33 (A): HA 4.066 4.066 4.421 -0.355 RESID 33 (A): C 178.814 178.814 177.901 0.913 RESID 33 (A): CA 55.689 55.689 53.154 2.535 RESID 33 (A): CB 18.379 18.379 20.540 -2.161 RESID 33 (A): H 7.613 7.613 7.549 0.064 RESID 34 (I): N 117.730 117.730 116.965 0.765 RESID 34 (I): HA 3.665 3.665 4.044 -0.379 RESID 34 (I): C 177.826 177.826 176.471 1.355 RESID 34 (I): CA 65.154 65.154 62.742 2.412 RESID 34 (I): CB 37.283 37.283 39.392 -2.110 RESID 34 (I): H 8.259 8.259 7.465 0.794 RESID 35 (Y): N 118.693 118.693 118.513 0.180 RESID 35 (Y): HA 4.093 4.093 4.323 -0.230 RESID 35 (Y): C 177.885 177.885 176.960 0.925 RESID 35 (Y): CA 61.638 61.638 60.940 0.698 RESID 35 (Y): CB 37.924 37.924 39.520 -1.596 RESID 35 (Y): H 8.347 8.347 7.786 0.561 RESID 36 (M): N 117.356 117.356 117.683 -0.327 RESID 36 (M): HA 4.220 4.220 4.447 -0.227 RESID 36 (M): C 177.903 177.903 177.630 0.273 RESID 36 (M): CA 58.653 58.653 58.191 0.462 RESID 36 (M): CB 32.172 32.172 32.910 -0.738 RESID 36 (M): H 8.252 8.252 7.822 0.430 RESID 37 (L): N 119.978 119.978 118.103 1.875 RESID 37 (L): HA 4.028 4.028 4.254 -0.226 RESID 37 (L): C 178.393 178.393 176.861 1.532 RESID 37 (L): CA 58.642 58.642 55.821 2.821 RESID 37 (L): CB 41.989 41.989 40.416 1.573 RESID 37 (L): H 8.301 8.301 8.188 0.113 RESID 38 (V): N 117.991 117.991 116.348 1.643 RESID 38 (V): HA 3.502 3.502 4.167 -0.665 RESID 38 (V): C 177.962 177.962 175.568 2.394 RESID 38 (V): CA 67.155 67.155 63.255 3.900 RESID 38 (V): CB 31.415 31.415 33.611 -2.196 RESID 38 (V): H 8.414 8.414 7.216 1.198 RESID 39 (F): N 119.830 119.830 122.784 -2.954 RESID 39 (F): HA 4.178 4.178 4.566 -0.388 RESID 39 (F): C 178.233 178.233 175.515 2.718 RESID 39 (F): CA 61.503 61.503 60.453 1.050 RESID 39 (F): CB 39.058 39.058 41.030 -1.972 RESID 39 (F): H 8.337 8.337 7.765 0.572 RESID 40 (L): N 119.985 119.985 114.915 5.070 RESID 40 (L): HA 3.966 3.966 4.121 -0.155 RESID 40 (L): C 179.279 179.279 176.456 2.823 RESID 40 (L): CA 57.872 57.872 55.006 2.866 RESID 40 (L): CB 42.387 42.387 41.337 1.050 RESID 40 (L): H 8.603 8.603 7.389 1.214 RESID 41 (L): N 118.649 118.649 118.225 0.424 RESID 41 (L): HA 4.044 4.044 4.378 -0.334 RESID 41 (L): C 178.670 178.670 177.080 1.590 RESID 41 (L): CA 57.683 57.683 55.201 2.482 RESID 41 (L): CB 41.931 41.931 42.525 -0.594 RESID 41 (L): H 8.486 8.486 7.467 1.019 RESID 42 (G): N 105.262 105.262 106.563 -1.301 RESID 42 (G): C 174.814 174.814 174.676 0.138 RESID 42 (G): CA 46.405 46.405 45.215 1.190 RESID 42 (G): H 8.289 8.289 8.165 0.124 RESID 43 (T): N 111.955 111.955 113.067 -1.112 RESID 43 (T): HA 4.243 4.243 4.331 -0.088 RESID 43 (T): C 175.888 175.888 175.466 0.422 RESID 43 (T): CA 63.505 63.505 62.309 1.196 RESID 43 (T): CB 69.598 69.598 69.666 -0.068 RESID 43 (T): H 7.891 7.891 7.376 0.515 RESID 44 (T): N 111.997 111.997 118.176 -6.179 RESID 44 (T): HA 4.320 4.320 3.856 0.464 RESID 44 (T): C 175.543 175.543 176.079 -0.536 RESID 44 (T): CA 63.009 63.009 65.850 -2.841 RESID 44 (T): CB 69.881 69.881 68.446 1.435 RESID 44 (T): H 7.740 7.740 7.597 0.143 RESID 45 (G): N 109.564 109.564 109.161 0.403 RESID 45 (G): C 174.928 174.928 174.503 0.425 RESID 45 (G): CA 46.420 46.420 45.639 0.781 RESID 45 (G): H 8.243 8.243 8.371 -0.128 RESID 46 (N): N 117.851 117.851 117.572 0.279 RESID 46 (N): HA 4.717 4.717 4.670 0.047 RESID 46 (N): C 176.127 176.127 175.292 0.835 RESID 46 (N): CA 54.614 54.614 52.453 2.162 RESID 46 (N): CB 39.311 39.311 39.402 -0.091 RESID 46 (N): H 8.170 8.170 7.903 0.267 RESID 47 (G): N 108.287 108.287 107.168 1.119 RESID 47 (G): C 174.612 174.612 174.082 0.530 RESID 47 (G): CA 47.241 47.241 46.344 0.897 RESID 47 (G): H 8.663 8.663 8.344 0.319 RESID 48 (L): N 120.479 120.479 119.903 0.576 RESID 48 (L): HA 4.268 4.268 4.650 -0.382 RESID 48 (L): C 179.407 179.407 177.634 1.773 RESID 48 (L): CA 57.592 57.592 55.471 2.121 RESID 48 (L): CB 41.738 41.738 42.804 -1.067 RESID 48 (L): H 8.149 8.149 7.758 0.391 RESID 49 (V): N 119.968 119.968 115.151 4.817 RESID 49 (V): HA 3.816 3.816 4.248 -0.432 RESID 49 (V): C 177.444 177.444 175.743 1.701 RESID 49 (V): CA 65.943 65.943 63.757 2.186 RESID 49 (V): CB 31.678 31.678 31.877 -0.199 RESID 49 (V): H 7.969 7.969 7.851 0.118 RESID 50 (L): N 119.329 119.329 114.499 4.830 RESID 50 (L): HA 4.012 4.012 4.817 -0.805 RESID 50 (L): C 178.085 178.085 176.780 1.305 RESID 50 (L): CA 57.917 57.917 55.144 2.773 RESID 50 (L): CB 41.706 41.706 42.490 -0.784 RESID 50 (L): H 7.814 7.814 8.130 -0.316 RESID 51 (W): N 118.186 118.186 123.054 -4.868 RESID 51 (W): HA 4.489 4.489 4.839 -0.350 RESID 51 (W): C 177.377 177.377 177.945 -0.568 RESID 51 (W): CA 60.058 60.058 59.125 0.933 RESID 51 (W): CB 29.781 29.781 30.013 -0.232 RESID 51 (W): H 8.125 8.125 7.868 0.257 RESID 52 (T): N 113.180 113.180 116.080 -2.900 RESID 52 (T): HA 3.787 3.787 2.546 1.241 RESID 52 (T): C 176.309 176.309 176.152 0.157 RESID 52 (T): CA 66.473 66.473 65.793 0.680 RESID 52 (T): CB 68.865 68.865 67.720 1.145 RESID 52 (T): H 8.079 8.079 7.907 0.172 RESID 53 (V): N 119.953 119.953 120.429 -0.476 RESID 53 (V): HA 3.648 3.648 3.549 0.099 RESID 53 (V): C 177.252 177.252 177.906 -0.654 RESID 53 (V): CA 66.086 66.086 65.484 0.602 RESID 53 (V): CB 31.704 31.704 31.566 0.138 RESID 53 (V): H 7.913 7.913 7.890 0.023 RESID 54 (F): N 118.204 118.204 119.072 -0.868 RESID 54 (F): HA 4.247 4.247 4.364 -0.117 RESID 54 (F): C 177.144 177.144 176.927 0.217 RESID 54 (F): CA 60.454 60.454 61.190 -0.736 RESID 54 (F): CB 39.116 39.116 39.346 -0.230 RESID 54 (F): H 8.030 8.030 8.431 -0.401 RESID 55 (R): N 117.725 117.725 119.243 -1.518 RESID 55 (R): HA 3.884 3.884 4.086 -0.202 RESID 55 (R): C 177.443 177.443 178.839 -1.396 RESID 55 (R): CA 57.554 57.554 57.812 -0.258 RESID 55 (R): CB 29.807 29.807 29.533 0.274 RESID 55 (R): H 8.034 8.034 8.005 0.029 RESID 56 (K): N 118.622 118.622 119.706 -1.084 RESID 56 (K): HA 4.164 4.164 3.900 0.264 RESID 56 (K): C 177.418 177.418 178.415 -0.997 RESID 56 (K): CA 57.517 57.517 58.345 -0.828 RESID 56 (K): CB 32.808 32.808 31.871 0.937 RESID 56 (K): H 7.804 7.804 8.315 -0.511 RESID 57 (K): N 118.937 118.937 117.470 1.467 RESID 57 (K): HA 4.258 4.258 3.832 0.426 RESID 57 (K): C 177.029 177.029 177.757 -0.728 RESID 57 (K): CA 56.610 56.610 57.778 -1.168 RESID 57 (K): CB 32.878 32.878 32.234 0.644 RESID 57 (K): H 7.974 7.974 7.431 0.543 RESID 58 (G): N 107.785 107.785 105.478 2.307 RESID 58 (G): C 173.543 173.543 173.680 -0.137 RESID 58 (G): CA 45.473 45.473 45.461 0.012 RESID 58 (G): H 8.136 8.136 7.473 0.663 RESID 59 (H): N 117.024 117.024 112.444 4.580 RESID 59 (H): HA 4.622 4.622 3.936 0.686 RESID 59 (H): C 174.183 174.183 175.427 -1.244 RESID 59 (H): CA 55.281 55.281 56.275 -0.994 RESID 59 (H): CB 29.081 29.081 26.419 2.662 RESID 59 (H): H 8.163 8.163 8.126 0.037 RESID 60 (H): N 118.841 118.841 119.722 -0.881 RESID 60 (H): HA 4.630 4.630 4.588 0.042 RESID 60 (H): C 174.157 174.157 175.037 -0.880 RESID 60 (H): CA 55.340 55.340 55.150 0.190 RESID 60 (H): CB 29.104 29.104 27.779 1.325 RESID 60 (H): H 8.507 8.507 7.879 0.628 RESID 61 (H): N 119.636 119.636 120.108 -0.472 RESID 61 (H): HA 4.654 4.654 4.358 0.296 RESID 61 (H): C 174.095 174.095 175.500 -1.405 RESID 61 (H): CA 55.329 55.329 55.761 -0.432 RESID 61 (H): CB 29.234 29.234 30.867 -1.633 RESID 61 (H): H 8.613 8.613 8.105 0.508 RESID 62 (H): N 120.286 120.286 119.937 0.349 RESID 62 (H): HA 4.660 4.660 4.848 -0.188 RESID 62 (H): C 173.928 173.928 174.259 -0.331 RESID 62 (H): CA 55.356 55.356 55.303 0.053 RESID 62 (H): CB 29.329 29.329 30.314 -0.985 RESID 62 (H): H 8.680 8.680 8.439 0.241 RESID 63 (H): N 120.408 120.408 122.226 -1.818 RESID 63 (H): HA 4.649 4.649 4.682 -0.033 RESID 63 (H): C 173.437 173.437 174.922 -1.485 RESID 63 (H): CA 55.564 55.564 56.334 -0.770 RESID 63 (H): CB 29.483 29.483 29.389 0.094 RESID 63 (H): H 8.541 8.541 8.826 -0.285 N HA C CA CB H RESID 3 (E): 1.839 0.288 -1.262 -1.352 -0.674 0.250 RESID 4 (G): 2.787 ----- -0.326 0.545 ----- -0.515 RESID 5 (G): -0.301 ----- -1.218 1.118 ----- 0.230 RESID 6 (D): -3.267 0.155 -1.204 -1.913 -1.753 -0.231 RESID 7 (F): 5.754 -0.227 1.895 3.765 0.908 0.903 RESID 8 (D): -5.126 0.366 -0.920 -0.112 -2.695 0.398 RESID 9 (N): -6.867 0.480 0.306 1.168 0.405 -0.369 RESID 10 (Y): 4.535 0.199 -0.417 -0.800 2.656 0.452 RESID 11 (Y): -0.353 0.280 -0.508 -0.699 0.928 -0.230 RESID 12 (G): 2.136 ----- -0.124 -0.675 ----- -0.759 RESID 13 (A): -0.400 0.418 -1.886 -1.930 2.661 0.302 RESID 14 (D): -4.375 0.230 -3.032 -2.980 -1.139 -0.256 RESID 15 (N): 1.604 0.107 0.112 -1.734 0.151 0.260 RESID 16 (Q): 4.085 -0.191 1.304 1.141 0.385 0.561 RESID 17 (S): 0.523 -0.349 2.092 1.854 -2.374 0.027 RESID 18 (E): -0.562 0.108 0.896 -0.794 0.918 -0.351 RESID 19 (C): -5.187 0.025 1.409 1.444 -0.481 0.155 RESID 20 (E): 1.388 0.266 0.806 -1.441 0.721 -0.249 RESID 21 (Y): 3.900 -0.586 0.706 2.314 0.914 0.121 RESID 22 (T): 0.047 -0.092 0.433 0.708 -0.123 -0.114 RESID 23 (D): -3.517 0.022 0.309 -1.933 0.318 -0.725 RESID 24 (W): 4.731 -0.237 1.882 0.940 -0.826 0.259 RESID 25 (K): -4.811 1.406 1.118 1.126 1.048 1.214 RESID 26 (S): -4.549 0.147 1.329 0.202 1.300 -0.054 RESID 27 (S): -1.775 -0.086 -0.547 -0.750 0.535 -0.653 RESID 28 (G): 1.407 ----- 0.932 0.716 ----- 0.224 RESID 29 (A): 1.266 0.143 0.465 0.747 2.662 0.221 RESID 30 (L): 4.004 -0.467 0.614 3.550 0.219 -0.168 RESID 31 (I): -4.165 -0.302 ----- 1.427 -0.774 0.077 RESID 32 (P): ----- -0.366 ----- 2.603 0.369 ----- RESID 33 (A): -2.601 -0.355 0.913 2.535 -2.161 0.064 RESID 34 (I): 0.765 -0.379 1.355 2.412 -2.110 0.794 RESID 35 (Y): 0.180 -0.230 0.925 0.698 -1.596 0.561 RESID 36 (M): -0.327 -0.227 0.273 0.462 -0.738 0.430 RESID 37 (L): 1.875 -0.226 1.532 2.821 1.573 0.113 RESID 38 (V): 1.643 -0.665 2.394 3.900 -2.196 1.198 RESID 39 (F): -2.954 -0.388 2.718 1.050 -1.972 0.572 RESID 40 (L): 5.070 -0.155 2.823 2.866 1.050 1.214 RESID 41 (L): 0.424 -0.334 1.590 2.482 -0.594 1.019 RESID 42 (G): -1.301 ----- 0.138 1.190 ----- 0.124 RESID 43 (T): -1.112 -0.088 0.422 1.196 -0.068 0.515 RESID 44 (T): -6.179 0.464 -0.536 -2.841 1.435 0.143 RESID 45 (G): 0.403 ----- 0.425 0.781 ----- -0.128 RESID 46 (N): 0.279 0.047 0.835 2.162 -0.091 0.267 RESID 47 (G): 1.119 ----- 0.530 0.897 ----- 0.319 RESID 48 (L): 0.576 -0.382 1.773 2.121 -1.067 0.391 RESID 49 (V): 4.817 -0.432 1.701 2.186 -0.199 0.118 RESID 50 (L): 4.830 -0.805 1.305 2.773 -0.784 -0.316 RESID 51 (W): -4.868 -0.350 -0.568 0.933 -0.232 0.257 RESID 52 (T): -2.900 1.241 0.157 0.680 1.145 0.172 RESID 53 (V): -0.476 0.099 -0.654 0.602 0.138 0.023 RESID 54 (F): -0.868 -0.117 0.217 -0.736 -0.230 -0.401 RESID 55 (R): -1.518 -0.202 -1.396 -0.258 0.274 0.029 RESID 56 (K): -1.084 0.264 -0.997 -0.828 0.937 -0.511 RESID 57 (K): 1.467 0.426 -0.728 -1.168 0.644 0.543 RESID 58 (G): 2.307 ----- -0.137 0.012 ----- 0.663 RESID 59 (H): 4.580 0.686 -1.244 -0.994 2.662 0.037 RESID 60 (H): -0.881 0.042 -0.880 0.190 1.325 0.628 RESID 61 (H): -0.472 0.296 -1.405 -0.432 -1.633 0.508 RESID 62 (H): 0.349 -0.188 -0.331 0.053 -0.985 0.241 RESID 63 (H): -1.818 -0.033 -1.485 -0.770 0.094 -0.285 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 61 Average Difference: 0.016 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 67 Average Difference: -0.043 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 60 Average Difference: -0.278 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 62 Average Difference: -0.557 +/- 1.605 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 54 Average Difference: -0.026 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 61 Average Difference: -0.170 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 119.640 3.792 RESID 2 (E): HA 4.409 4.409 4.447 -0.038 RESID 2 (E): C 175.510 175.510 175.294 0.216 RESID 2 (E): CA 56.216 56.216 55.984 0.232 RESID 2 (E): CB 29.538 29.538 30.712 -1.174 RESID 2 (E): H 8.824 8.824 8.645 0.179 RESID 3 (E): N 121.813 121.813 121.244 0.569 RESID 3 (E): HA 4.378 4.378 4.317 0.061 RESID 3 (E): C 176.299 176.299 177.107 -0.808 RESID 3 (E): CA 56.292 56.292 56.887 -0.595 RESID 3 (E): CB 29.452 29.452 30.125 -0.673 RESID 3 (E): H 8.546 8.546 8.255 0.291 RESID 4 (G): N 109.619 109.619 109.737 -0.118 RESID 4 (G): C 174.449 174.449 173.706 0.743 RESID 4 (G): CA 45.530 45.530 44.520 1.010 RESID 4 (G): H 8.463 8.463 8.569 -0.106 RESID 5 (G): N 108.241 108.241 108.640 -0.399 RESID 5 (G): C 173.965 173.965 173.898 0.067 RESID 5 (G): CA 45.452 45.452 44.226 1.226 RESID 5 (G): H 8.220 8.220 7.954 0.266 RESID 6 (D): N 119.184 119.184 123.104 -3.920 RESID 6 (D): HA 4.598 4.598 3.527 1.071 RESID 6 (D): C 175.801 175.801 174.804 0.997 RESID 6 (D): CA 53.912 53.912 54.442 -0.530 RESID 6 (D): CB 39.335 39.335 39.944 -0.609 RESID 6 (D): H 8.329 8.329 8.483 -0.154 RESID 7 (F): N 119.589 119.589 110.669 8.920 RESID 7 (F): HA 4.480 4.480 3.994 0.486 RESID 7 (F): C 175.881 175.881 175.058 0.823 RESID 7 (F): CA 58.821 58.821 57.459 1.362 RESID 7 (F): CB 39.082 39.082 35.737 3.345 RESID 7 (F): H 8.342 8.342 7.514 0.828 RESID 8 (D): N 118.430 118.430 119.295 -0.865 RESID 8 (D): HA 4.456 4.456 4.367 0.089 RESID 8 (D): C 175.642 175.642 176.535 -0.893 RESID 8 (D): CA 54.603 54.603 54.449 0.154 RESID 8 (D): CB 38.584 38.584 41.808 -3.224 RESID 8 (D): H 8.223 8.223 7.966 0.257 RESID 9 (N): N 117.097 117.097 117.908 -0.811 RESID 9 (N): HA 4.559 4.559 4.285 0.274 RESID 9 (N): C 175.264 175.264 175.223 0.041 RESID 9 (N): CA 53.844 53.844 53.895 -0.051 RESID 9 (N): CB 38.715 38.715 38.373 0.342 RESID 9 (N): H 8.069 8.069 8.554 -0.485 RESID 10 (Y): N 119.007 119.007 116.517 2.490 RESID 10 (Y): HA 4.349 4.349 4.110 0.239 RESID 10 (Y): C 175.387 175.387 176.003 -0.616 RESID 10 (Y): CA 59.194 59.194 60.552 -1.358 RESID 10 (Y): CB 38.828 38.828 37.006 1.822 RESID 10 (Y): H 7.901 7.901 7.652 0.249 RESID 11 (Y): N 117.992 117.992 121.699 -3.707 RESID 11 (Y): HA 4.443 4.443 4.303 0.140 RESID 11 (Y): C 175.765 175.765 177.475 -1.710 RESID 11 (Y): CA 58.372 58.372 58.861 -0.489 RESID 11 (Y): CB 38.794 38.794 37.689 1.105 RESID 11 (Y): H 7.885 7.885 8.871 -0.986 RESID 12 (G): N 108.601 108.601 115.362 -6.761 RESID 12 (G): C 173.934 173.934 174.623 -0.689 RESID 12 (G): CA 45.489 45.489 45.558 -0.069 RESID 12 (G): H 7.861 7.861 9.102 -1.241 RESID 13 (A): N 122.926 122.926 124.242 -1.316 RESID 13 (A): HA 4.279 4.279 3.988 0.291 RESID 13 (A): C 177.457 177.457 176.796 0.661 RESID 13 (A): CA 52.782 52.782 52.644 0.138 RESID 13 (A): CB 19.447 19.447 17.622 1.825 RESID 13 (A): H 7.985 7.985 8.295 -0.310 RESID 14 (D): N 117.380 117.380 115.430 1.950 RESID 14 (D): HA 4.640 4.640 4.256 0.384 RESID 14 (D): C 175.428 175.428 177.132 -1.704 RESID 14 (D): CA 53.672 53.672 55.654 -1.982 RESID 14 (D): CB 39.365 39.365 40.526 -1.161 RESID 14 (D): H 8.330 8.330 8.701 -0.371 RESID 15 (N): N 118.465 118.465 117.124 1.341 RESID 15 (N): HA 4.639 4.639 4.498 0.141 RESID 15 (N): C 175.467 175.467 175.860 -0.393 RESID 15 (N): CA 53.657 53.657 55.393 -1.736 RESID 15 (N): CB 38.968 38.968 39.340 -0.372 RESID 15 (N): H 8.207 8.207 8.418 -0.211 RESID 16 (Q): N 119.741 119.741 117.156 2.585 RESID 16 (Q): HA 4.315 4.315 4.569 -0.254 RESID 16 (Q): C 176.350 176.350 174.848 1.502 RESID 16 (Q): CA 56.640 56.640 55.847 0.793 RESID 16 (Q): CB 29.096 29.096 28.411 0.685 RESID 16 (Q): H 8.292 8.292 8.013 0.279 RESID 17 (S): N 115.772 115.772 115.763 0.009 RESID 17 (S): HA 4.390 4.390 4.471 -0.081 RESID 17 (S): C 174.799 174.799 173.132 1.667 RESID 17 (S): CA 59.165 59.165 58.125 1.040 RESID 17 (S): CB 63.651 63.651 64.646 -0.995 RESID 17 (S): H 8.224 8.224 7.597 0.627 RESID 18 (E): N 121.211 121.211 120.401 0.810 RESID 18 (E): HA 4.318 4.318 4.110 0.208 RESID 18 (E): C 176.201 176.201 175.170 1.031 RESID 18 (E): CA 56.725 56.725 57.790 -1.065 RESID 18 (E): CB 28.965 28.965 28.859 0.106 RESID 18 (E): H 8.285 8.285 8.750 -0.465 RESID 19 (C): N 118.653 118.653 119.209 -0.556 RESID 19 (C): HA 4.423 4.423 4.394 0.029 RESID 19 (C): C 174.698 174.698 174.273 0.425 RESID 19 (C): CA 59.075 59.075 58.183 0.892 RESID 19 (C): CB 27.850 27.850 27.237 0.613 RESID 19 (C): H 8.202 8.202 8.332 -0.130 RESID 20 (E): N 121.851 121.851 121.746 0.105 RESID 20 (E): HA 4.265 4.265 3.765 0.500 RESID 20 (E): C 176.100 176.100 175.075 1.025 RESID 20 (E): CA 56.822 56.822 57.679 -0.858 RESID 20 (E): CB 28.976 28.976 27.586 1.390 RESID 20 (E): H 8.349 8.349 8.772 -0.423 RESID 21 (Y): N 118.491 118.491 115.969 2.522 RESID 21 (Y): HA 4.418 4.418 4.683 -0.265 RESID 21 (Y): C 175.881 175.881 175.422 0.459 RESID 21 (Y): CA 58.731 58.731 58.907 -0.176 RESID 21 (Y): CB 38.626 38.626 38.393 0.233 RESID 21 (Y): H 7.974 7.974 8.287 -0.313 RESID 22 (T): N 112.161 112.161 111.926 0.235 RESID 22 (T): HA 4.105 4.105 4.640 -0.535 RESID 22 (T): C 174.666 174.666 174.912 -0.246 RESID 22 (T): CA 63.190 63.190 62.608 0.582 RESID 22 (T): CB 69.306 69.306 69.444 -0.138 RESID 22 (T): H 7.747 7.747 7.892 -0.145 RESID 23 (D): N 120.529 120.529 126.273 -5.744 RESID 23 (D): HA 4.654 4.654 4.650 0.004 RESID 23 (D): C 176.119 176.119 175.702 0.417 RESID 23 (D): CA 53.903 53.903 55.594 -1.691 RESID 23 (D): CB 39.138 39.138 39.576 -0.438 RESID 23 (D): H 8.114 8.114 8.968 -0.854 RESID 24 (W): N 121.466 121.466 118.192 3.274 RESID 24 (W): HA 4.476 4.476 4.664 -0.188 RESID 24 (W): C 176.578 176.578 175.630 0.948 RESID 24 (W): CA 58.311 58.311 57.714 0.597 RESID 24 (W): CB 29.186 29.186 30.439 -1.253 RESID 24 (W): H 8.034 8.034 8.187 -0.153 RESID 25 (K): N 119.430 119.430 118.711 0.719 RESID 25 (K): HA 4.045 4.045 3.266 0.779 RESID 25 (K): C 176.798 176.798 175.062 1.736 RESID 25 (K): CA 57.761 57.761 57.893 -0.132 RESID 25 (K): CB 32.409 32.409 30.815 1.594 RESID 25 (K): H 7.880 7.880 7.585 0.295 RESID 26 (S): N 113.780 113.780 114.250 -0.470 RESID 26 (S): HA 4.461 4.461 4.273 0.188 RESID 26 (S): C 174.957 174.957 174.006 0.951 RESID 26 (S): CA 58.760 58.760 57.787 0.973 RESID 26 (S): CB 63.889 63.889 64.862 -0.974 RESID 26 (S): H 7.893 7.893 7.627 0.266 RESID 27 (S): N 116.730 116.730 121.110 -4.380 RESID 27 (S): HA 4.328 4.328 4.667 -0.339 RESID 27 (S): C 175.563 175.563 174.706 0.857 RESID 27 (S): CA 59.856 59.856 57.185 2.671 RESID 27 (S): CB 63.819 63.819 61.582 2.237 RESID 27 (S): H 8.137 8.137 8.663 -0.526 RESID 28 (G): N 110.734 110.734 109.700 1.034 RESID 28 (G): C 174.314 174.314 173.452 0.862 RESID 28 (G): CA 46.125 46.125 45.829 0.296 RESID 28 (G): H 8.477 8.477 7.866 0.611 RESID 29 (A): N 121.690 121.690 120.375 1.315 RESID 29 (A): HA 4.289 4.289 3.881 0.408 RESID 29 (A): C 177.330 177.330 176.480 0.850 RESID 29 (A): CA 53.174 53.174 53.212 -0.038 RESID 29 (A): CB 19.884 19.884 16.874 3.010 RESID 29 (A): H 8.189 8.189 8.181 0.008 RESID 30 (L): N 117.292 117.292 113.251 4.041 RESID 30 (L): HA 4.079 4.079 4.625 -0.546 RESID 30 (L): C 177.377 177.377 177.455 -0.078 RESID 30 (L): CA 58.234 58.234 54.438 3.796 RESID 30 (L): CB 42.414 42.414 42.561 -0.147 RESID 30 (L): H 7.873 7.873 7.730 0.143 RESID 31 (I): N 116.517 116.517 121.318 -4.801 RESID 31 (I): HA 3.883 3.883 4.326 -0.443 RESID 31 (I): CA 66.266 66.266 65.369 0.897 RESID 31 (I): CB 34.756 34.756 35.574 -0.818 RESID 31 (I): H 8.262 8.262 8.141 0.121 RESID 32 (P): HA 4.212 4.212 4.360 -0.148 RESID 32 (P): CA 65.993 65.993 65.987 0.006 RESID 32 (P): CB 30.992 30.992 30.979 0.013 RESID 33 (A): N 118.208 118.208 120.235 -2.027 RESID 33 (A): HA 4.066 4.066 4.226 -0.160 RESID 33 (A): C 178.814 178.814 179.707 -0.893 RESID 33 (A): CA 55.689 55.689 54.707 0.982 RESID 33 (A): CB 18.379 18.379 18.547 -0.169 RESID 33 (A): H 7.613 7.613 7.936 -0.323 RESID 34 (I): N 117.730 117.730 118.769 -1.039 RESID 34 (I): HA 3.665 3.665 3.695 -0.030 RESID 34 (I): C 177.826 177.826 177.189 0.637 RESID 34 (I): CA 65.154 65.154 64.689 0.465 RESID 34 (I): CB 37.283 37.283 37.936 -0.653 RESID 34 (I): H 8.259 8.259 7.383 0.876 RESID 35 (Y): N 118.693 118.693 117.756 0.937 RESID 35 (Y): HA 4.093 4.093 4.308 -0.214 RESID 35 (Y): C 177.885 177.885 175.998 1.887 RESID 35 (Y): CA 61.638 61.638 59.862 1.776 RESID 35 (Y): CB 37.924 37.924 39.413 -1.489 RESID 35 (Y): H 8.347 8.347 7.951 0.396 RESID 36 (M): N 117.356 117.356 119.307 -1.951 RESID 36 (M): HA 4.220 4.220 4.437 -0.217 RESID 36 (M): C 177.903 177.903 176.992 0.911 RESID 36 (M): CA 58.653 58.653 58.242 0.411 RESID 36 (M): CB 32.172 32.172 33.760 -1.588 RESID 36 (M): H 8.252 8.252 7.954 0.298 RESID 37 (L): N 119.978 119.978 118.199 1.779 RESID 37 (L): HA 4.028 4.028 4.191 -0.163 RESID 37 (L): C 178.393 178.393 176.691 1.702 RESID 37 (L): CA 58.642 58.642 56.050 2.592 RESID 37 (L): CB 41.989 41.989 40.917 1.072 RESID 37 (L): H 8.301 8.301 8.116 0.185 RESID 38 (V): N 117.991 117.991 113.927 4.064 RESID 38 (V): HA 3.502 3.502 4.238 -0.736 RESID 38 (V): C 177.962 177.962 175.593 2.369 RESID 38 (V): CA 67.155 67.155 62.657 4.498 RESID 38 (V): CB 31.415 31.415 33.829 -2.414 RESID 38 (V): H 8.414 8.414 7.253 1.161 RESID 39 (F): N 119.830 119.830 121.725 -1.895 RESID 39 (F): HA 4.178 4.178 4.007 0.171 RESID 39 (F): C 178.233 178.233 175.170 3.063 RESID 39 (F): CA 61.503 61.503 60.036 1.467 RESID 39 (F): CB 39.058 39.058 39.364 -0.306 RESID 39 (F): H 8.337 8.337 7.405 0.932 RESID 40 (L): N 119.985 119.985 110.750 9.235 RESID 40 (L): HA 3.966 3.966 4.281 -0.315 RESID 40 (L): C 179.279 179.279 175.460 3.819 RESID 40 (L): CA 57.872 57.872 54.126 3.746 RESID 40 (L): CB 42.387 42.387 43.436 -1.049 RESID 40 (L): H 8.603 8.603 7.024 1.579 RESID 41 (L): N 118.649 118.649 120.785 -2.136 RESID 41 (L): HA 4.044 4.044 4.483 -0.439 RESID 41 (L): C 178.670 178.670 176.865 1.805 RESID 41 (L): CA 57.683 57.683 54.776 2.908 RESID 41 (L): CB 41.931 41.931 42.602 -0.671 RESID 41 (L): H 8.486 8.486 7.602 0.884 RESID 42 (G): N 105.262 105.262 109.366 -4.104 RESID 42 (G): C 174.814 174.814 174.511 0.303 RESID 42 (G): CA 46.405 46.405 46.009 0.396 RESID 42 (G): H 8.289 8.289 8.411 -0.122 RESID 43 (T): N 111.955 111.955 115.529 -3.574 RESID 43 (T): HA 4.243 4.243 4.569 -0.326 RESID 43 (T): C 175.888 175.888 175.899 -0.011 RESID 43 (T): CA 63.505 63.505 63.464 0.042 RESID 43 (T): CB 69.598 69.598 70.008 -0.410 RESID 43 (T): H 7.891 7.891 7.489 0.402 RESID 44 (T): N 111.997 111.997 117.572 -5.575 RESID 44 (T): HA 4.320 4.320 3.762 0.558 RESID 44 (T): C 175.543 175.543 176.134 -0.591 RESID 44 (T): CA 63.009 63.009 66.675 -3.666 RESID 44 (T): CB 69.881 69.881 68.646 1.235 RESID 44 (T): H 7.740 7.740 8.162 -0.422 RESID 45 (G): N 109.564 109.564 109.375 0.189 RESID 45 (G): C 174.928 174.928 175.177 -0.249 RESID 45 (G): CA 46.420 46.420 47.083 -0.663 RESID 45 (G): H 8.243 8.243 8.293 -0.050 RESID 46 (N): N 117.851 117.851 119.136 -1.285 RESID 46 (N): HA 4.717 4.717 4.749 -0.032 RESID 46 (N): C 176.127 176.127 175.117 1.010 RESID 46 (N): CA 54.614 54.614 52.919 1.695 RESID 46 (N): CB 39.311 39.311 39.613 -0.302 RESID 46 (N): H 8.170 8.170 8.183 -0.013 RESID 47 (G): N 108.287 108.287 108.746 -0.459 RESID 47 (G): C 174.612 174.612 174.086 0.526 RESID 47 (G): CA 47.241 47.241 45.269 1.972 RESID 47 (G): H 8.663 8.663 8.058 0.605 RESID 48 (L): N 120.479 120.479 119.407 1.072 RESID 48 (L): HA 4.268 4.268 4.854 -0.586 RESID 48 (L): C 179.407 179.407 177.415 1.992 RESID 48 (L): CA 57.592 57.592 55.397 2.195 RESID 48 (L): CB 41.738 41.738 42.455 -0.717 RESID 48 (L): H 8.149 8.149 7.245 0.903 RESID 49 (V): N 119.968 119.968 118.748 1.220 RESID 49 (V): HA 3.816 3.816 4.106 -0.290 RESID 49 (V): C 177.444 177.444 176.838 0.606 RESID 49 (V): CA 65.943 65.943 64.469 1.474 RESID 49 (V): CB 31.678 31.678 32.555 -0.877 RESID 49 (V): H 7.969 7.969 7.841 0.128 RESID 50 (L): N 119.329 119.329 113.354 5.975 RESID 50 (L): HA 4.012 4.012 4.757 -0.745 RESID 50 (L): C 178.085 178.085 176.648 1.437 RESID 50 (L): CA 57.917 57.917 55.169 2.748 RESID 50 (L): CB 41.706 41.706 43.154 -1.448 RESID 50 (L): H 7.814 7.814 8.046 -0.232 RESID 51 (W): N 118.186 118.186 123.737 -5.551 RESID 51 (W): HA 4.489 4.489 4.594 -0.105 RESID 51 (W): C 177.377 177.377 177.143 0.234 RESID 51 (W): CA 60.058 60.058 60.142 -0.084 RESID 51 (W): CB 29.781 29.781 30.010 -0.229 RESID 51 (W): H 8.125 8.125 7.752 0.373 RESID 52 (T): N 113.180 113.180 113.947 -0.767 RESID 52 (T): HA 3.787 3.787 3.172 0.615 RESID 52 (T): C 176.309 176.309 176.645 -0.336 RESID 52 (T): CA 66.473 66.473 64.439 2.034 RESID 52 (T): CB 68.865 68.865 67.648 1.217 RESID 52 (T): H 8.079 8.079 7.971 0.108 RESID 53 (V): N 119.953 119.953 121.196 -1.243 RESID 53 (V): HA 3.648 3.648 3.650 -0.002 RESID 53 (V): C 177.252 177.252 177.036 0.216 RESID 53 (V): CA 66.086 66.086 65.547 0.539 RESID 53 (V): CB 31.704 31.704 31.396 0.308 RESID 53 (V): H 7.913 7.913 7.981 -0.068 RESID 54 (F): N 118.204 118.204 119.781 -1.577 RESID 54 (F): HA 4.247 4.247 4.183 0.064 RESID 54 (F): C 177.144 177.144 176.859 0.285 RESID 54 (F): CA 60.454 60.454 61.593 -1.139 RESID 54 (F): CB 39.116 39.116 39.074 0.042 RESID 54 (F): H 8.030 8.030 7.488 0.542 RESID 55 (R): N 117.725 117.725 115.737 1.988 RESID 55 (R): HA 3.884 3.884 4.133 -0.249 RESID 55 (R): C 177.443 177.443 177.255 0.188 RESID 55 (R): CA 57.554 57.554 57.133 0.421 RESID 55 (R): CB 29.807 29.807 29.275 0.532 RESID 55 (R): H 8.034 8.034 7.643 0.391 RESID 56 (K): N 118.622 118.622 118.566 0.056 RESID 56 (K): HA 4.164 4.164 4.253 -0.089 RESID 56 (K): C 177.418 177.418 177.766 -0.348 RESID 56 (K): CA 57.517 57.517 56.998 0.519 RESID 56 (K): CB 32.808 32.808 32.870 -0.062 RESID 56 (K): H 7.804 7.804 7.623 0.181 RESID 57 (K): N 118.937 118.937 118.858 0.079 RESID 57 (K): HA 4.258 4.258 3.826 0.432 RESID 57 (K): C 177.029 177.029 178.324 -1.295 RESID 57 (K): CA 56.610 56.610 58.947 -2.337 RESID 57 (K): CB 32.878 32.878 32.620 0.258 RESID 57 (K): H 7.974 7.974 7.721 0.253 RESID 58 (G): N 107.785 107.785 106.915 0.870 RESID 58 (G): C 173.543 173.543 173.516 0.027 RESID 58 (G): CA 45.473 45.473 45.209 0.264 RESID 58 (G): H 8.136 8.136 7.613 0.523 RESID 59 (H): N 117.024 117.024 116.864 0.160 RESID 59 (H): HA 4.622 4.622 4.856 -0.234 RESID 59 (H): C 174.183 174.183 173.057 1.126 RESID 59 (H): CA 55.281 55.281 54.993 0.288 RESID 59 (H): CB 29.081 29.081 30.612 -1.531 RESID 59 (H): H 8.163 8.163 7.896 0.267 RESID 60 (H): N 118.841 118.841 120.359 -1.518 RESID 60 (H): HA 4.630 4.630 4.547 0.083 RESID 60 (H): C 174.157 174.157 174.880 -0.723 RESID 60 (H): CA 55.340 55.340 56.072 -0.732 RESID 60 (H): CB 29.104 29.104 31.112 -2.008 RESID 60 (H): H 8.507 8.507 8.905 -0.398 RESID 61 (H): N 119.636 119.636 120.039 -0.403 RESID 61 (H): HA 4.654 4.654 4.645 0.009 RESID 61 (H): C 174.095 174.095 174.752 -0.657 RESID 61 (H): CA 55.329 55.329 58.233 -2.904 RESID 61 (H): CB 29.234 29.234 30.347 -1.113 RESID 61 (H): H 8.613 8.613 8.724 -0.111 RESID 62 (H): N 120.286 120.286 119.822 0.464 RESID 62 (H): HA 4.660 4.660 4.895 -0.235 RESID 62 (H): C 173.928 173.928 173.915 0.013 RESID 62 (H): CA 55.356 55.356 55.077 0.279 RESID 62 (H): CB 29.329 29.329 31.946 -2.617 RESID 62 (H): H 8.680 8.680 9.636 -0.956 RESID 63 (H): N 120.408 120.408 119.764 0.644 RESID 63 (H): HA 4.649 4.649 4.433 0.216 RESID 63 (H): C 173.437 173.437 174.463 -1.026 RESID 63 (H): CA 55.564 55.564 56.057 -0.493 RESID 63 (H): CB 29.483 29.483 29.748 -0.265 RESID 63 (H): H 8.541 8.541 8.780 -0.239 N HA C CA CB H RESID 3 (E): 0.569 0.061 -0.808 -0.595 -0.673 0.291 RESID 4 (G): -0.118 ----- 0.743 1.010 ----- -0.106 RESID 5 (G): -0.399 ----- 0.067 1.226 ----- 0.266 RESID 6 (D): -3.920 1.071 0.997 -0.530 -0.609 -0.154 RESID 7 (F): 8.920 0.486 0.823 1.362 3.345 0.828 RESID 8 (D): -0.865 0.089 -0.893 0.154 -3.224 0.257 RESID 9 (N): -0.811 0.274 0.041 -0.051 0.342 -0.485 RESID 10 (Y): 2.490 0.239 -0.616 -1.358 1.822 0.249 RESID 11 (Y): -3.707 0.140 -1.710 -0.489 1.105 -0.986 RESID 12 (G): -6.761 ----- -0.689 -0.069 ----- -1.241 RESID 13 (A): -1.316 0.291 0.661 0.138 1.825 -0.310 RESID 14 (D): 1.950 0.384 -1.704 -1.982 -1.161 -0.371 RESID 15 (N): 1.341 0.141 -0.393 -1.736 -0.372 -0.211 RESID 16 (Q): 2.585 -0.254 1.502 0.793 0.685 0.279 RESID 17 (S): 0.009 -0.081 1.667 1.040 -0.995 0.627 RESID 18 (E): 0.810 0.208 1.031 -1.065 0.106 -0.465 RESID 19 (C): -0.556 0.029 0.425 0.892 0.613 -0.130 RESID 20 (E): 0.105 0.500 1.025 -0.858 1.390 -0.423 RESID 21 (Y): 2.522 -0.265 0.459 -0.176 0.233 -0.313 RESID 22 (T): 0.235 -0.535 -0.246 0.582 -0.138 -0.145 RESID 23 (D): -5.744 0.004 0.417 -1.691 -0.438 -0.854 RESID 24 (W): 3.274 -0.188 0.948 0.597 -1.253 -0.153 RESID 25 (K): 0.719 0.779 1.736 -0.132 1.594 0.295 RESID 26 (S): -0.470 0.188 0.951 0.973 -0.974 0.266 RESID 27 (S): -4.380 -0.339 0.857 2.671 2.237 -0.526 RESID 28 (G): 1.034 ----- 0.862 0.296 ----- 0.611 RESID 29 (A): 1.315 0.408 0.850 -0.038 3.010 0.008 RESID 30 (L): 4.041 -0.546 -0.078 3.796 -0.147 0.143 RESID 31 (I): -4.801 -0.443 ----- 0.897 -0.818 0.121 RESID 32 (P): ----- -0.148 ----- 0.006 0.013 ----- RESID 33 (A): -2.027 -0.160 -0.893 0.982 -0.169 -0.323 RESID 34 (I): -1.039 -0.030 0.637 0.465 -0.653 0.876 RESID 35 (Y): 0.937 -0.214 1.887 1.776 -1.489 0.396 RESID 36 (M): -1.951 -0.217 0.911 0.411 -1.588 0.298 RESID 37 (L): 1.779 -0.163 1.702 2.592 1.072 0.185 RESID 38 (V): 4.064 -0.736 2.369 4.498 -2.414 1.161 RESID 39 (F): -1.895 0.171 3.063 1.467 -0.306 0.932 RESID 40 (L): 9.235 -0.315 3.819 3.746 -1.049 1.579 RESID 41 (L): -2.136 -0.439 1.805 2.908 -0.671 0.884 RESID 42 (G): -4.104 ----- 0.303 0.396 ----- -0.122 RESID 43 (T): -3.574 -0.326 -0.011 0.042 -0.410 0.402 RESID 44 (T): -5.575 0.558 -0.591 -3.666 1.235 -0.422 RESID 45 (G): 0.189 ----- -0.249 -0.663 ----- -0.050 RESID 46 (N): -1.285 -0.032 1.010 1.695 -0.302 -0.013 RESID 47 (G): -0.459 ----- 0.526 1.972 ----- 0.605 RESID 48 (L): 1.072 -0.586 1.992 2.195 -0.717 0.903 RESID 49 (V): 1.220 -0.290 0.606 1.474 -0.877 0.128 RESID 50 (L): 5.975 -0.745 1.437 2.748 -1.448 -0.232 RESID 51 (W): -5.551 -0.105 0.234 -0.084 -0.229 0.373 RESID 52 (T): -0.767 0.615 -0.336 2.034 1.217 0.108 RESID 53 (V): -1.243 -0.002 0.216 0.539 0.308 -0.068 RESID 54 (F): -1.577 0.064 0.285 -1.139 0.042 0.542 RESID 55 (R): 1.988 -0.249 0.188 0.421 0.532 0.391 RESID 56 (K): 0.056 -0.089 -0.348 0.519 -0.062 0.181 RESID 57 (K): 0.079 0.432 -1.295 -2.337 0.258 0.253 RESID 58 (G): 0.870 ----- 0.027 0.264 ----- 0.523 RESID 59 (H): 0.160 -0.234 1.126 0.288 -1.531 0.267 RESID 60 (H): -1.518 0.083 -0.723 -0.732 -2.008 -0.398 RESID 61 (H): -0.403 0.009 -0.657 -2.904 -1.113 -0.111 RESID 62 (H): 0.464 -0.235 0.013 0.279 -2.617 -0.956 RESID 63 (H): 0.644 0.216 -1.026 -0.493 -0.265 -0.239 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 61 Average Difference: 0.074 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 67 Average Difference: -0.017 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 60 Average Difference: -0.453 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 62 Average Difference: -0.445 +/- 1.546 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 54 Average Difference: 0.165 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 61 Average Difference: -0.092 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.897 0.535 RESID 2 (E): HA 4.409 4.409 4.619 -0.210 RESID 2 (E): C 175.510 175.510 175.851 -0.341 RESID 2 (E): CA 56.216 56.216 56.105 0.111 RESID 2 (E): CB 29.538 29.538 28.823 0.715 RESID 2 (E): H 8.824 8.824 8.584 0.240 RESID 3 (E): N 121.813 121.813 119.831 1.982 RESID 3 (E): HA 4.378 4.378 4.044 0.334 RESID 3 (E): C 176.299 176.299 177.840 -1.541 RESID 3 (E): CA 56.292 56.292 57.304 -1.012 RESID 3 (E): CB 29.452 29.452 29.930 -0.478 RESID 3 (E): H 8.546 8.546 8.022 0.524 RESID 4 (G): N 109.619 109.619 109.567 0.052 RESID 4 (G): C 174.449 174.449 174.735 -0.286 RESID 4 (G): CA 45.530 45.530 44.786 0.744 RESID 4 (G): H 8.463 8.463 8.723 -0.260 RESID 5 (G): N 108.241 108.241 108.036 0.205 RESID 5 (G): C 173.965 173.965 174.124 -0.159 RESID 5 (G): CA 45.452 45.452 44.384 1.068 RESID 5 (G): H 8.220 8.220 8.176 0.044 RESID 6 (D): N 119.184 119.184 118.892 0.292 RESID 6 (D): HA 4.598 4.598 4.155 0.443 RESID 6 (D): C 175.801 175.801 174.576 1.225 RESID 6 (D): CA 53.912 53.912 55.447 -1.535 RESID 6 (D): CB 39.335 39.335 40.602 -1.267 RESID 6 (D): H 8.329 8.329 8.180 0.149 RESID 7 (F): N 119.589 119.589 117.011 2.578 RESID 7 (F): HA 4.480 4.480 4.703 -0.223 RESID 7 (F): C 175.881 175.881 174.260 1.621 RESID 7 (F): CA 58.821 58.821 57.505 1.316 RESID 7 (F): CB 39.082 39.082 41.321 -2.239 RESID 7 (F): H 8.342 8.342 7.567 0.775 RESID 8 (D): N 118.430 118.430 121.858 -3.428 RESID 8 (D): HA 4.456 4.456 4.708 -0.253 RESID 8 (D): C 175.642 175.642 175.964 -0.322 RESID 8 (D): CA 54.603 54.603 55.509 -0.906 RESID 8 (D): CB 38.584 38.584 42.564 -3.980 RESID 8 (D): H 8.223 8.223 8.472 -0.249 RESID 9 (N): N 117.097 117.097 116.578 0.519 RESID 9 (N): HA 4.559 4.559 4.129 0.430 RESID 9 (N): C 175.264 175.264 175.792 -0.528 RESID 9 (N): CA 53.844 53.844 52.444 1.401 RESID 9 (N): CB 38.715 38.715 38.863 -0.148 RESID 9 (N): H 8.069 8.069 8.103 -0.034 RESID 10 (Y): N 119.007 119.007 115.258 3.749 RESID 10 (Y): HA 4.349 4.349 4.279 0.070 RESID 10 (Y): C 175.387 175.387 175.770 -0.383 RESID 10 (Y): CA 59.194 59.194 59.161 0.033 RESID 10 (Y): CB 38.828 38.828 36.956 1.872 RESID 10 (Y): H 7.901 7.901 7.839 0.062 RESID 11 (Y): N 117.992 117.992 121.672 -3.680 RESID 11 (Y): HA 4.443 4.443 4.299 0.144 RESID 11 (Y): C 175.765 175.765 177.264 -1.499 RESID 11 (Y): CA 58.372 58.372 58.750 -0.378 RESID 11 (Y): CB 38.794 38.794 37.953 0.841 RESID 11 (Y): H 7.885 7.885 8.763 -0.878 RESID 12 (G): N 108.601 108.601 113.695 -5.094 RESID 12 (G): C 173.934 173.934 174.799 -0.865 RESID 12 (G): CA 45.489 45.489 45.719 -0.230 RESID 12 (G): H 7.861 7.861 8.819 -0.958 RESID 13 (A): N 122.926 122.926 124.420 -1.494 RESID 13 (A): HA 4.279 4.279 3.827 0.452 RESID 13 (A): C 177.457 177.457 178.857 -1.400 RESID 13 (A): CA 52.782 52.782 54.784 -2.002 RESID 13 (A): CB 19.447 19.447 17.129 2.318 RESID 13 (A): H 7.985 7.985 8.508 -0.523 RESID 14 (D): N 117.380 117.380 121.649 -4.269 RESID 14 (D): HA 4.640 4.640 4.328 0.312 RESID 14 (D): C 175.428 175.428 177.947 -2.519 RESID 14 (D): CA 53.672 53.672 56.963 -3.291 RESID 14 (D): CB 39.365 39.365 40.536 -1.171 RESID 14 (D): H 8.330 8.330 8.516 -0.186 RESID 15 (N): N 118.465 118.465 117.033 1.432 RESID 15 (N): HA 4.639 4.639 4.413 0.226 RESID 15 (N): C 175.467 175.467 176.062 -0.595 RESID 15 (N): CA 53.657 53.657 55.198 -1.541 RESID 15 (N): CB 38.968 38.968 38.693 0.275 RESID 15 (N): H 8.207 8.207 7.782 0.425 RESID 16 (Q): N 119.741 119.741 117.617 2.124 RESID 16 (Q): HA 4.315 4.315 4.516 -0.201 RESID 16 (Q): C 176.350 176.350 175.013 1.337 RESID 16 (Q): CA 56.640 56.640 55.333 1.307 RESID 16 (Q): CB 29.096 29.096 28.957 0.139 RESID 16 (Q): H 8.292 8.292 7.788 0.504 RESID 17 (S): N 115.772 115.772 115.518 0.254 RESID 17 (S): HA 4.390 4.390 4.715 -0.325 RESID 17 (S): C 174.799 174.799 173.029 1.770 RESID 17 (S): CA 59.165 59.165 56.990 2.175 RESID 17 (S): CB 63.651 63.651 65.227 -1.576 RESID 17 (S): H 8.224 8.224 8.061 0.163 RESID 18 (E): N 121.211 121.211 122.619 -1.408 RESID 18 (E): HA 4.318 4.318 4.307 0.011 RESID 18 (E): C 176.201 176.201 175.740 0.461 RESID 18 (E): CA 56.725 56.725 57.232 -0.507 RESID 18 (E): CB 28.965 28.965 28.501 0.464 RESID 18 (E): H 8.285 8.285 8.819 -0.534 RESID 19 (C): N 118.653 118.653 123.028 -4.375 RESID 19 (C): HA 4.423 4.423 4.515 -0.092 RESID 19 (C): C 174.698 174.698 174.385 0.313 RESID 19 (C): CA 59.075 59.075 58.756 0.319 RESID 19 (C): CB 27.850 27.850 27.620 0.230 RESID 19 (C): H 8.202 8.202 8.534 -0.332 RESID 20 (E): N 121.851 121.851 118.570 3.281 RESID 20 (E): HA 4.265 4.265 4.304 -0.039 RESID 20 (E): C 176.100 176.100 176.314 -0.214 RESID 20 (E): CA 56.822 56.822 56.977 -0.155 RESID 20 (E): CB 28.976 28.976 29.884 -0.907 RESID 20 (E): H 8.349 8.349 8.175 0.174 RESID 21 (Y): N 118.491 118.491 118.844 -0.353 RESID 21 (Y): HA 4.418 4.418 4.997 -0.579 RESID 21 (Y): C 175.881 175.881 176.064 -0.183 RESID 21 (Y): CA 58.731 58.731 59.603 -0.872 RESID 21 (Y): CB 38.626 38.626 38.365 0.260 RESID 21 (Y): H 7.974 7.974 8.192 -0.218 RESID 22 (T): N 112.161 112.161 107.083 5.078 RESID 22 (T): HA 4.105 4.105 3.969 0.136 RESID 22 (T): C 174.666 174.666 175.196 -0.530 RESID 22 (T): CA 63.190 63.190 61.582 1.608 RESID 22 (T): CB 69.306 69.306 69.827 -0.521 RESID 22 (T): H 7.747 7.747 7.519 0.228 RESID 23 (D): N 120.529 120.529 122.135 -1.606 RESID 23 (D): HA 4.654 4.654 4.356 0.298 RESID 23 (D): C 176.119 176.119 176.577 -0.458 RESID 23 (D): CA 53.903 53.903 57.340 -3.437 RESID 23 (D): CB 39.138 39.138 40.669 -1.531 RESID 23 (D): H 8.114 8.114 8.735 -0.621 RESID 24 (W): N 121.466 121.466 115.966 5.500 RESID 24 (W): HA 4.476 4.476 4.683 -0.207 RESID 24 (W): C 176.578 176.578 176.158 0.420 RESID 24 (W): CA 58.311 58.311 56.841 1.470 RESID 24 (W): CB 29.186 29.186 29.318 -0.132 RESID 24 (W): H 8.034 8.034 7.558 0.476 RESID 25 (K): N 119.430 119.430 117.694 1.736 RESID 25 (K): HA 4.045 4.045 3.019 1.026 RESID 25 (K): C 176.798 176.798 176.022 0.776 RESID 25 (K): CA 57.761 57.761 56.961 0.800 RESID 25 (K): CB 32.409 32.409 32.122 0.287 RESID 25 (K): H 7.880 7.880 6.308 1.572 RESID 26 (S): N 113.780 113.780 115.692 -1.912 RESID 26 (S): HA 4.461 4.461 4.581 -0.120 RESID 26 (S): C 174.957 174.957 175.151 -0.194 RESID 26 (S): CA 58.760 58.760 58.410 0.350 RESID 26 (S): CB 63.889 63.889 62.730 1.159 RESID 26 (S): H 7.893 7.893 8.151 -0.258 RESID 27 (S): N 116.730 116.730 121.811 -5.081 RESID 27 (S): HA 4.328 4.328 4.303 0.025 RESID 27 (S): C 175.563 175.563 174.567 0.996 RESID 27 (S): CA 59.856 59.856 59.102 0.754 RESID 27 (S): CB 63.819 63.819 61.932 1.887 RESID 27 (S): H 8.137 8.137 8.944 -0.807 RESID 28 (G): N 110.734 110.734 108.843 1.891 RESID 28 (G): C 174.314 174.314 173.536 0.778 RESID 28 (G): CA 46.125 46.125 45.339 0.786 RESID 28 (G): H 8.477 8.477 8.139 0.338 RESID 29 (A): N 121.690 121.690 119.699 1.991 RESID 29 (A): HA 4.289 4.289 4.012 0.277 RESID 29 (A): C 177.330 177.330 176.666 0.664 RESID 29 (A): CA 53.174 53.174 53.553 -0.379 RESID 29 (A): CB 19.884 19.884 16.993 2.891 RESID 29 (A): H 8.189 8.189 7.948 0.241 RESID 30 (L): N 117.292 117.292 118.095 -0.803 RESID 30 (L): HA 4.079 4.079 4.407 -0.328 RESID 30 (L): C 177.377 177.377 177.882 -0.505 RESID 30 (L): CA 58.234 58.234 54.631 3.603 RESID 30 (L): CB 42.414 42.414 41.395 1.019 RESID 30 (L): H 7.873 7.873 8.131 -0.258 RESID 31 (I): N 116.517 116.517 119.989 -3.472 RESID 31 (I): HA 3.883 3.883 4.494 -0.611 RESID 31 (I): CA 66.266 66.266 63.523 2.743 RESID 31 (I): CB 34.756 34.756 34.614 0.142 RESID 31 (I): H 8.262 8.262 8.068 0.194 RESID 32 (P): HA 4.212 4.212 4.404 -0.192 RESID 32 (P): CA 65.993 65.993 65.340 0.653 RESID 32 (P): CB 30.992 30.992 31.053 -0.061 RESID 33 (A): N 118.208 118.208 118.830 -0.622 RESID 33 (A): HA 4.066 4.066 4.429 -0.363 RESID 33 (A): C 178.814 178.814 179.339 -0.525 RESID 33 (A): CA 55.689 55.689 53.206 2.483 RESID 33 (A): CB 18.379 18.379 19.401 -1.022 RESID 33 (A): H 7.613 7.613 7.762 -0.149 RESID 34 (I): N 117.730 117.730 120.771 -3.041 RESID 34 (I): HA 3.665 3.665 3.577 0.088 RESID 34 (I): C 177.826 177.826 177.732 0.094 RESID 34 (I): CA 65.154 65.154 65.577 -0.423 RESID 34 (I): CB 37.283 37.283 37.989 -0.706 RESID 34 (I): H 8.259 8.259 7.615 0.644 RESID 35 (Y): N 118.693 118.693 119.193 -0.500 RESID 35 (Y): HA 4.093 4.093 4.145 -0.052 RESID 35 (Y): C 177.885 177.885 177.812 0.073 RESID 35 (Y): CA 61.638 61.638 62.178 -0.540 RESID 35 (Y): CB 37.924 37.924 38.504 -0.580 RESID 35 (Y): H 8.347 8.347 8.034 0.313 RESID 36 (M): N 117.356 117.356 119.153 -1.797 RESID 36 (M): HA 4.220 4.220 4.057 0.163 RESID 36 (M): C 177.903 177.903 177.956 -0.053 RESID 36 (M): CA 58.653 58.653 59.049 -0.396 RESID 36 (M): CB 32.172 32.172 32.468 -0.296 RESID 36 (M): H 8.252 8.252 7.469 0.783 RESID 37 (L): N 119.978 119.978 119.560 0.418 RESID 37 (L): HA 4.028 4.028 3.963 0.065 RESID 37 (L): C 178.393 178.393 179.482 -1.089 RESID 37 (L): CA 58.642 58.642 57.651 0.991 RESID 37 (L): CB 41.989 41.989 41.436 0.553 RESID 37 (L): H 8.301 8.301 8.624 -0.323 RESID 38 (V): N 117.991 117.991 118.139 -0.148 RESID 38 (V): HA 3.502 3.502 3.562 -0.060 RESID 38 (V): C 177.962 177.962 177.485 0.477 RESID 38 (V): CA 67.155 67.155 66.263 0.893 RESID 38 (V): CB 31.415 31.415 30.956 0.459 RESID 38 (V): H 8.414 8.414 8.161 0.253 RESID 39 (F): N 119.830 119.830 118.628 1.202 RESID 39 (F): HA 4.178 4.178 4.023 0.155 RESID 39 (F): C 178.233 178.233 176.554 1.679 RESID 39 (F): CA 61.503 61.503 62.001 -0.498 RESID 39 (F): CB 39.058 39.058 38.996 0.062 RESID 39 (F): H 8.337 8.337 7.158 1.179 RESID 40 (L): N 119.985 119.985 115.424 4.561 RESID 40 (L): HA 3.966 3.966 4.203 -0.237 RESID 40 (L): C 179.279 179.279 176.276 3.003 RESID 40 (L): CA 57.872 57.872 56.387 1.485 RESID 40 (L): CB 42.387 42.387 41.880 0.507 RESID 40 (L): H 8.603 8.603 7.912 0.691 RESID 41 (L): N 118.649 118.649 115.629 3.020 RESID 41 (L): HA 4.044 4.044 4.464 -0.420 RESID 41 (L): C 178.670 178.670 176.709 1.961 RESID 41 (L): CA 57.683 57.683 54.364 3.319 RESID 41 (L): CB 41.931 41.931 43.008 -1.077 RESID 41 (L): H 8.486 8.486 6.967 1.519 RESID 42 (G): N 105.262 105.262 105.545 -0.283 RESID 42 (G): C 174.814 174.814 173.821 0.993 RESID 42 (G): CA 46.405 46.405 45.884 0.521 RESID 42 (G): H 8.289 8.289 7.658 0.631 RESID 43 (T): N 111.955 111.955 115.583 -3.628 RESID 43 (T): HA 4.243 4.243 4.265 -0.022 RESID 43 (T): C 175.888 175.888 175.433 0.455 RESID 43 (T): CA 63.505 63.505 62.942 0.563 RESID 43 (T): CB 69.598 69.598 69.015 0.583 RESID 43 (T): H 7.891 7.891 7.421 0.470 RESID 44 (T): N 111.997 111.997 118.721 -6.724 RESID 44 (T): HA 4.320 4.320 3.992 0.328 RESID 44 (T): C 175.543 175.543 176.590 -1.047 RESID 44 (T): CA 63.009 63.009 66.746 -3.737 RESID 44 (T): CB 69.881 69.881 68.619 1.262 RESID 44 (T): H 7.740 7.740 7.560 0.180 RESID 45 (G): N 109.564 109.564 109.228 0.336 RESID 45 (G): C 174.928 174.928 175.346 -0.418 RESID 45 (G): CA 46.420 46.420 46.827 -0.407 RESID 45 (G): H 8.243 8.243 8.541 -0.298 RESID 46 (N): N 117.851 117.851 117.850 0.001 RESID 46 (N): HA 4.717 4.717 4.787 -0.070 RESID 46 (N): C 176.127 176.127 175.324 0.803 RESID 46 (N): CA 54.614 54.614 52.856 1.758 RESID 46 (N): CB 39.311 39.311 39.915 -0.604 RESID 46 (N): H 8.170 8.170 7.903 0.267 RESID 47 (G): N 108.287 108.287 108.904 -0.617 RESID 47 (G): C 174.612 174.612 174.270 0.342 RESID 47 (G): CA 47.241 47.241 45.887 1.354 RESID 47 (G): H 8.663 8.663 8.761 -0.098 RESID 48 (L): N 120.479 120.479 118.663 1.816 RESID 48 (L): HA 4.268 4.268 4.768 -0.500 RESID 48 (L): C 179.407 179.407 177.144 2.263 RESID 48 (L): CA 57.592 57.592 54.996 2.596 RESID 48 (L): CB 41.738 41.738 41.972 -0.234 RESID 48 (L): H 8.149 8.149 7.841 0.308 RESID 49 (V): N 119.968 119.968 118.769 1.199 RESID 49 (V): HA 3.816 3.816 3.966 -0.150 RESID 49 (V): C 177.444 177.444 176.659 0.785 RESID 49 (V): CA 65.943 65.943 64.707 1.236 RESID 49 (V): CB 31.678 31.678 32.370 -0.692 RESID 49 (V): H 7.969 7.969 7.568 0.401 RESID 50 (L): N 119.329 119.329 114.679 4.650 RESID 50 (L): HA 4.012 4.012 4.744 -0.732 RESID 50 (L): C 178.085 178.085 177.737 0.348 RESID 50 (L): CA 57.917 57.917 55.404 2.513 RESID 50 (L): CB 41.706 41.706 42.249 -0.543 RESID 50 (L): H 7.814 7.814 7.393 0.421 RESID 51 (W): N 118.186 118.186 124.345 -6.159 RESID 51 (W): HA 4.489 4.489 4.228 0.261 RESID 51 (W): C 177.377 177.377 178.348 -0.971 RESID 51 (W): CA 60.058 60.058 61.720 -1.662 RESID 51 (W): CB 29.781 29.781 28.947 0.834 RESID 51 (W): H 8.125 8.125 7.714 0.411 RESID 52 (T): N 113.180 113.180 113.086 0.094 RESID 52 (T): HA 3.787 3.787 2.903 0.884 RESID 52 (T): C 176.309 176.309 176.279 0.030 RESID 52 (T): CA 66.473 66.473 65.100 1.373 RESID 52 (T): CB 68.865 68.865 67.913 0.952 RESID 52 (T): H 8.079 8.079 8.390 -0.311 RESID 53 (V): N 119.953 119.953 119.734 0.219 RESID 53 (V): HA 3.648 3.648 3.605 0.043 RESID 53 (V): C 177.252 177.252 177.596 -0.344 RESID 53 (V): CA 66.086 66.086 65.694 0.392 RESID 53 (V): CB 31.704 31.704 31.492 0.212 RESID 53 (V): H 7.913 7.913 7.732 0.181 RESID 54 (F): N 118.204 118.204 119.826 -1.622 RESID 54 (F): HA 4.247 4.247 4.189 0.058 RESID 54 (F): C 177.144 177.144 175.654 1.490 RESID 54 (F): CA 60.454 60.454 61.449 -0.995 RESID 54 (F): CB 39.116 39.116 39.453 -0.337 RESID 54 (F): H 8.030 8.030 8.400 -0.370 RESID 55 (R): N 117.725 117.725 115.126 2.599 RESID 55 (R): HA 3.884 3.884 4.470 -0.586 RESID 55 (R): C 177.443 177.443 176.077 1.366 RESID 55 (R): CA 57.554 57.554 55.494 2.060 RESID 55 (R): CB 29.807 29.807 29.209 0.598 RESID 55 (R): H 8.034 8.034 7.416 0.618 RESID 56 (K): N 118.622 118.622 120.127 -1.505 RESID 56 (K): HA 4.164 4.164 4.154 0.010 RESID 56 (K): C 177.418 177.418 177.372 0.046 RESID 56 (K): CA 57.517 57.517 58.066 -0.549 RESID 56 (K): CB 32.808 32.808 33.011 -0.203 RESID 56 (K): H 7.804 7.804 7.583 0.221 RESID 57 (K): N 118.937 118.937 118.490 0.447 RESID 57 (K): HA 4.258 4.258 4.071 0.187 RESID 57 (K): C 177.029 177.029 176.938 0.091 RESID 57 (K): CA 56.610 56.610 57.929 -1.319 RESID 57 (K): CB 32.878 32.878 32.172 0.706 RESID 57 (K): H 7.974 7.974 7.503 0.471 RESID 58 (G): N 107.785 107.785 106.536 1.249 RESID 58 (G): C 173.543 173.543 173.527 0.016 RESID 58 (G): CA 45.473 45.473 44.953 0.520 RESID 58 (G): H 8.136 8.136 7.931 0.205 RESID 59 (H): N 117.024 117.024 116.360 0.664 RESID 59 (H): HA 4.622 4.622 4.694 -0.072 RESID 59 (H): C 174.183 174.183 173.664 0.519 RESID 59 (H): CA 55.281 55.281 56.018 -0.737 RESID 59 (H): CB 29.081 29.081 31.191 -2.110 RESID 59 (H): H 8.163 8.163 8.542 -0.379 RESID 60 (H): N 118.841 118.841 121.682 -2.841 RESID 60 (H): HA 4.630 4.630 4.512 0.118 RESID 60 (H): C 174.157 174.157 172.728 1.429 RESID 60 (H): CA 55.340 55.340 56.390 -1.050 RESID 60 (H): CB 29.104 29.104 29.358 -0.254 RESID 60 (H): H 8.507 8.507 7.653 0.854 RESID 61 (H): N 119.636 119.636 121.499 -1.863 RESID 61 (H): HA 4.654 4.654 3.674 0.980 RESID 61 (H): C 174.095 174.095 174.259 -0.164 RESID 61 (H): CA 55.329 55.329 56.345 -1.016 RESID 61 (H): CB 29.234 29.234 29.936 -0.702 RESID 61 (H): H 8.613 8.613 8.251 0.362 RESID 62 (H): N 120.286 120.286 117.239 3.047 RESID 62 (H): HA 4.660 4.660 4.494 0.166 RESID 62 (H): C 173.928 173.928 175.820 -1.892 RESID 62 (H): CA 55.356 55.356 57.102 -1.746 RESID 62 (H): CB 29.329 29.329 30.490 -1.161 RESID 62 (H): H 8.680 8.680 7.616 1.064 RESID 63 (H): N 120.408 120.408 115.162 5.246 RESID 63 (H): HA 4.649 4.649 4.853 -0.204 RESID 63 (H): C 173.437 173.437 173.795 -0.358 RESID 63 (H): CA 55.564 55.564 54.982 0.582 RESID 63 (H): CB 29.483 29.483 29.237 0.246 RESID 63 (H): H 8.541 8.541 8.359 0.182 N HA C CA CB H RESID 3 (E): 1.982 0.334 -1.541 -1.012 -0.478 0.524 RESID 4 (G): 0.052 ----- -0.286 0.744 ----- -0.260 RESID 5 (G): 0.205 ----- -0.159 1.068 ----- 0.044 RESID 6 (D): 0.292 0.443 1.225 -1.535 -1.267 0.149 RESID 7 (F): 2.578 -0.223 1.621 1.316 -2.239 0.775 RESID 8 (D): -3.428 -0.253 -0.322 -0.906 -3.980 -0.249 RESID 9 (N): 0.519 0.430 -0.528 1.401 -0.148 -0.034 RESID 10 (Y): 3.749 0.070 -0.383 0.033 1.872 0.062 RESID 11 (Y): -3.680 0.144 -1.499 -0.378 0.841 -0.878 RESID 12 (G): -5.094 ----- -0.865 -0.230 ----- -0.958 RESID 13 (A): -1.494 0.452 -1.400 -2.002 2.318 -0.523 RESID 14 (D): -4.269 0.312 -2.519 -3.291 -1.171 -0.186 RESID 15 (N): 1.432 0.226 -0.595 -1.541 0.275 0.425 RESID 16 (Q): 2.124 -0.201 1.337 1.307 0.139 0.504 RESID 17 (S): 0.254 -0.325 1.770 2.175 -1.576 0.163 RESID 18 (E): -1.408 0.011 0.461 -0.507 0.464 -0.534 RESID 19 (C): -4.375 -0.092 0.313 0.319 0.230 -0.332 RESID 20 (E): 3.281 -0.039 -0.214 -0.155 -0.907 0.174 RESID 21 (Y): -0.353 -0.579 -0.183 -0.872 0.260 -0.218 RESID 22 (T): 5.078 0.136 -0.530 1.608 -0.521 0.228 RESID 23 (D): -1.606 0.298 -0.458 -3.437 -1.531 -0.621 RESID 24 (W): 5.500 -0.207 0.420 1.470 -0.132 0.476 RESID 25 (K): 1.736 1.026 0.776 0.800 0.287 1.572 RESID 26 (S): -1.912 -0.120 -0.194 0.350 1.159 -0.258 RESID 27 (S): -5.081 0.025 0.996 0.754 1.887 -0.807 RESID 28 (G): 1.891 ----- 0.778 0.786 ----- 0.338 RESID 29 (A): 1.991 0.277 0.664 -0.379 2.891 0.241 RESID 30 (L): -0.803 -0.328 -0.505 3.603 1.019 -0.258 RESID 31 (I): -3.472 -0.611 ----- 2.743 0.142 0.194 RESID 32 (P): ----- -0.192 ----- 0.653 -0.061 ----- RESID 33 (A): -0.622 -0.363 -0.525 2.483 -1.022 -0.149 RESID 34 (I): -3.041 0.088 0.094 -0.423 -0.706 0.644 RESID 35 (Y): -0.500 -0.052 0.073 -0.540 -0.580 0.313 RESID 36 (M): -1.797 0.163 -0.053 -0.396 -0.296 0.783 RESID 37 (L): 0.418 0.065 -1.089 0.991 0.553 -0.323 RESID 38 (V): -0.148 -0.060 0.477 0.893 0.459 0.253 RESID 39 (F): 1.202 0.155 1.679 -0.498 0.062 1.179 RESID 40 (L): 4.561 -0.237 3.003 1.485 0.507 0.691 RESID 41 (L): 3.020 -0.420 1.961 3.319 -1.077 1.519 RESID 42 (G): -0.283 ----- 0.993 0.521 ----- 0.631 RESID 43 (T): -3.628 -0.022 0.455 0.563 0.583 0.470 RESID 44 (T): -6.724 0.328 -1.047 -3.737 1.262 0.180 RESID 45 (G): 0.336 ----- -0.418 -0.407 ----- -0.298 RESID 46 (N): 0.001 -0.070 0.803 1.758 -0.604 0.267 RESID 47 (G): -0.617 ----- 0.342 1.354 ----- -0.098 RESID 48 (L): 1.816 -0.500 2.263 2.596 -0.234 0.308 RESID 49 (V): 1.199 -0.150 0.785 1.236 -0.692 0.401 RESID 50 (L): 4.650 -0.732 0.348 2.513 -0.543 0.421 RESID 51 (W): -6.159 0.261 -0.971 -1.662 0.834 0.411 RESID 52 (T): 0.094 0.884 0.030 1.373 0.952 -0.311 RESID 53 (V): 0.219 0.043 -0.344 0.392 0.212 0.181 RESID 54 (F): -1.622 0.058 1.490 -0.995 -0.337 -0.370 RESID 55 (R): 2.599 -0.586 1.366 2.060 0.598 0.618 RESID 56 (K): -1.505 0.010 0.046 -0.549 -0.203 0.221 RESID 57 (K): 0.447 0.187 0.091 -1.319 0.706 0.471 RESID 58 (G): 1.249 ----- 0.016 0.520 ----- 0.205 RESID 59 (H): 0.664 -0.072 0.519 -0.737 -2.110 -0.379 RESID 60 (H): -2.841 0.118 1.429 -1.050 -0.254 0.854 RESID 61 (H): -1.863 0.980 -0.164 -1.016 -0.702 0.362 RESID 62 (H): 3.047 0.166 -1.892 -1.746 -1.161 1.064 RESID 63 (H): 5.246 -0.204 -0.358 0.582 0.246 0.182 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 61 Average Difference: 0.071 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 67 Average Difference: -0.027 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 60 Average Difference: -0.154 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 62 Average Difference: -0.235 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 54 Average Difference: 0.057 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 61 Average Difference: -0.175 +/- 0.522 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.903 0.529 RESID 2 (E): HA 4.409 4.409 4.367 0.042 RESID 2 (E): C 175.510 175.510 175.784 -0.274 RESID 2 (E): CA 56.216 56.216 55.947 0.269 RESID 2 (E): CB 29.538 29.538 28.472 1.066 RESID 2 (E): H 8.824 8.824 8.627 0.197 RESID 3 (E): N 121.813 121.813 120.478 1.335 RESID 3 (E): HA 4.378 4.378 3.963 0.415 RESID 3 (E): C 176.299 176.299 177.168 -0.869 RESID 3 (E): CA 56.292 56.292 57.905 -1.613 RESID 3 (E): CB 29.452 29.452 29.945 -0.493 RESID 3 (E): H 8.546 8.546 8.228 0.318 RESID 4 (G): N 109.619 109.619 112.699 -3.080 RESID 4 (G): C 174.449 174.449 174.277 0.172 RESID 4 (G): CA 45.530 45.530 44.808 0.722 RESID 4 (G): H 8.463 8.463 8.442 0.021 RESID 5 (G): N 108.241 108.241 110.707 -2.466 RESID 5 (G): C 173.965 173.965 174.893 -0.928 RESID 5 (G): CA 45.452 45.452 45.350 0.102 RESID 5 (G): H 8.220 8.220 8.217 0.003 RESID 6 (D): N 119.184 119.184 123.032 -3.848 RESID 6 (D): HA 4.598 4.598 4.371 0.227 RESID 6 (D): C 175.801 175.801 177.020 -1.219 RESID 6 (D): CA 53.912 53.912 56.071 -2.159 RESID 6 (D): CB 39.335 39.335 41.415 -2.080 RESID 6 (D): H 8.329 8.329 8.601 -0.272 RESID 7 (F): N 119.589 119.589 111.715 7.874 RESID 7 (F): HA 4.480 4.480 4.753 -0.273 RESID 7 (F): C 175.881 175.881 173.788 2.093 RESID 7 (F): CA 58.821 58.821 56.983 1.838 RESID 7 (F): CB 39.082 39.082 39.472 -0.390 RESID 7 (F): H 8.342 8.342 7.567 0.775 RESID 8 (D): N 118.430 118.430 123.326 -4.896 RESID 8 (D): HA 4.456 4.456 3.894 0.562 RESID 8 (D): C 175.642 175.642 175.381 0.261 RESID 8 (D): CA 54.603 54.603 54.181 0.422 RESID 8 (D): CB 38.584 38.584 40.801 -2.217 RESID 8 (D): H 8.223 8.223 8.092 0.131 RESID 9 (N): N 117.097 117.097 119.858 -2.761 RESID 9 (N): HA 4.559 4.559 4.298 0.261 RESID 9 (N): C 175.264 175.264 175.286 -0.022 RESID 9 (N): CA 53.844 53.844 52.903 0.942 RESID 9 (N): CB 38.715 38.715 38.519 0.196 RESID 9 (N): H 8.069 8.069 8.319 -0.250 RESID 10 (Y): N 119.007 119.007 116.738 2.269 RESID 10 (Y): HA 4.349 4.349 3.854 0.495 RESID 10 (Y): C 175.387 175.387 176.728 -1.341 RESID 10 (Y): CA 59.194 59.194 60.752 -1.558 RESID 10 (Y): CB 38.828 38.828 36.323 2.505 RESID 10 (Y): H 7.901 7.901 7.612 0.289 RESID 11 (Y): N 117.992 117.992 119.288 -1.296 RESID 11 (Y): HA 4.443 4.443 4.009 0.434 RESID 11 (Y): C 175.765 175.765 177.360 -1.595 RESID 11 (Y): CA 58.372 58.372 60.303 -1.931 RESID 11 (Y): CB 38.794 38.794 37.290 1.504 RESID 11 (Y): H 7.885 7.885 8.955 -1.070 RESID 12 (G): N 108.601 108.601 108.365 0.236 RESID 12 (G): C 173.934 173.934 173.290 0.644 RESID 12 (G): CA 45.489 45.489 44.355 1.133 RESID 12 (G): H 7.861 7.861 8.616 -0.755 RESID 13 (A): N 122.926 122.926 125.147 -2.221 RESID 13 (A): HA 4.279 4.279 4.187 0.092 RESID 13 (A): C 177.457 177.457 178.829 -1.372 RESID 13 (A): CA 52.782 52.782 54.190 -1.408 RESID 13 (A): CB 19.447 19.447 19.583 -0.136 RESID 13 (A): H 7.985 7.985 7.988 -0.003 RESID 14 (D): N 117.380 117.380 118.853 -1.473 RESID 14 (D): HA 4.640 4.640 4.263 0.377 RESID 14 (D): C 175.428 175.428 178.249 -2.821 RESID 14 (D): CA 53.672 53.672 56.898 -3.226 RESID 14 (D): CB 39.365 39.365 39.633 -0.268 RESID 14 (D): H 8.330 8.330 8.710 -0.380 RESID 15 (N): N 118.465 118.465 117.249 1.216 RESID 15 (N): HA 4.639 4.639 4.399 0.240 RESID 15 (N): C 175.467 175.467 175.964 -0.497 RESID 15 (N): CA 53.657 53.657 55.225 -1.569 RESID 15 (N): CB 38.968 38.968 38.388 0.580 RESID 15 (N): H 8.207 8.207 8.415 -0.208 RESID 16 (Q): N 119.741 119.741 117.884 1.857 RESID 16 (Q): HA 4.315 4.315 4.595 -0.280 RESID 16 (Q): C 176.350 176.350 174.778 1.572 RESID 16 (Q): CA 56.640 56.640 55.075 1.565 RESID 16 (Q): CB 29.096 29.096 28.645 0.451 RESID 16 (Q): H 8.292 8.292 8.044 0.248 RESID 17 (S): N 115.772 115.772 115.247 0.525 RESID 17 (S): HA 4.390 4.390 4.590 -0.200 RESID 17 (S): C 174.799 174.799 173.870 0.929 RESID 17 (S): CA 59.165 59.165 57.365 1.800 RESID 17 (S): CB 63.651 63.651 64.963 -1.312 RESID 17 (S): H 8.224 8.224 7.701 0.523 RESID 18 (E): N 121.211 121.211 127.365 -6.154 RESID 18 (E): HA 4.318 4.318 3.825 0.493 RESID 18 (E): C 176.201 176.201 175.666 0.535 RESID 18 (E): CA 56.725 56.725 57.850 -1.125 RESID 18 (E): CB 28.965 28.965 28.415 0.550 RESID 18 (E): H 8.285 8.285 8.884 -0.599 RESID 19 (C): N 118.653 118.653 123.758 -5.105 RESID 19 (C): HA 4.423 4.423 4.418 0.005 RESID 19 (C): C 174.698 174.698 174.650 0.048 RESID 19 (C): CA 59.075 59.075 60.205 -1.130 RESID 19 (C): CB 27.850 27.850 28.922 -1.072 RESID 19 (C): H 8.202 8.202 8.431 -0.229 RESID 20 (E): N 121.851 121.851 117.192 4.659 RESID 20 (E): HA 4.265 4.265 4.599 -0.334 RESID 20 (E): C 176.100 176.100 175.364 0.736 RESID 20 (E): CA 56.822 56.822 56.547 0.275 RESID 20 (E): CB 28.976 28.976 29.464 -0.488 RESID 20 (E): H 8.349 8.349 8.759 -0.410 RESID 21 (Y): N 118.491 118.491 117.360 1.131 RESID 21 (Y): HA 4.418 4.418 4.940 -0.522 RESID 21 (Y): C 175.881 175.881 173.610 2.271 RESID 21 (Y): CA 58.731 58.731 55.797 2.934 RESID 21 (Y): CB 38.626 38.626 38.368 0.258 RESID 21 (Y): H 7.974 7.974 7.671 0.303 RESID 22 (T): N 112.161 112.161 112.246 -0.085 RESID 22 (T): HA 4.105 4.105 3.915 0.190 RESID 22 (T): C 174.666 174.666 174.085 0.581 RESID 22 (T): CA 63.190 63.190 62.577 0.613 RESID 22 (T): CB 69.306 69.306 68.879 0.427 RESID 22 (T): H 7.747 7.747 7.501 0.246 RESID 23 (D): N 120.529 120.529 120.721 -0.192 RESID 23 (D): HA 4.654 4.654 4.501 0.153 RESID 23 (D): C 176.119 176.119 176.549 -0.430 RESID 23 (D): CA 53.903 53.903 55.968 -2.065 RESID 23 (D): CB 39.138 39.138 41.147 -2.009 RESID 23 (D): H 8.114 8.114 8.486 -0.372 RESID 24 (W): N 121.466 121.466 116.369 5.097 RESID 24 (W): HA 4.476 4.476 4.705 -0.229 RESID 24 (W): C 176.578 176.578 175.518 1.060 RESID 24 (W): CA 58.311 58.311 56.701 1.610 RESID 24 (W): CB 29.186 29.186 29.608 -0.422 RESID 24 (W): H 8.034 8.034 7.140 0.894 RESID 25 (K): N 119.430 119.430 120.151 -0.721 RESID 25 (K): HA 4.045 4.045 3.303 0.742 RESID 25 (K): C 176.798 176.798 174.773 2.025 RESID 25 (K): CA 57.761 57.761 56.705 1.056 RESID 25 (K): CB 32.409 32.409 31.762 0.647 RESID 25 (K): H 7.880 7.880 6.739 1.141 RESID 26 (S): N 113.780 113.780 116.906 -3.126 RESID 26 (S): HA 4.461 4.461 4.617 -0.157 RESID 26 (S): C 174.957 174.957 174.784 0.173 RESID 26 (S): CA 58.760 58.760 57.933 0.827 RESID 26 (S): CB 63.889 63.889 64.517 -0.628 RESID 26 (S): H 7.893 7.893 8.065 -0.172 RESID 27 (S): N 116.730 116.730 120.628 -3.898 RESID 27 (S): HA 4.328 4.328 4.447 -0.119 RESID 27 (S): C 175.563 175.563 174.966 0.597 RESID 27 (S): CA 59.856 59.856 57.596 2.260 RESID 27 (S): CB 63.819 63.819 61.624 2.195 RESID 27 (S): H 8.137 8.137 8.705 -0.568 RESID 28 (G): N 110.734 110.734 108.923 1.811 RESID 28 (G): C 174.314 174.314 173.815 0.499 RESID 28 (G): CA 46.125 46.125 44.677 1.448 RESID 28 (G): H 8.477 8.477 7.928 0.549 RESID 29 (A): N 121.690 121.690 120.330 1.360 RESID 29 (A): HA 4.289 4.289 4.040 0.249 RESID 29 (A): C 177.330 177.330 176.353 0.977 RESID 29 (A): CA 53.174 53.174 52.982 0.192 RESID 29 (A): CB 19.884 19.884 17.747 2.136 RESID 29 (A): H 8.189 8.189 7.937 0.252 RESID 30 (L): N 117.292 117.292 111.616 5.676 RESID 30 (L): HA 4.079 4.079 4.599 -0.520 RESID 30 (L): C 177.377 177.377 176.889 0.488 RESID 30 (L): CA 58.234 58.234 55.358 2.876 RESID 30 (L): CB 42.414 42.414 42.207 0.207 RESID 30 (L): H 7.873 7.873 7.660 0.213 RESID 31 (I): N 116.517 116.517 122.048 -5.531 RESID 31 (I): HA 3.883 3.883 4.288 -0.405 RESID 31 (I): CA 66.266 66.266 62.511 3.755 RESID 31 (I): CB 34.756 34.756 34.787 -0.031 RESID 31 (I): H 8.262 8.262 8.356 -0.094 RESID 32 (P): HA 4.212 4.212 4.337 -0.125 RESID 32 (P): CA 65.993 65.993 65.510 0.482 RESID 32 (P): CB 30.992 30.992 30.756 0.236 RESID 33 (A): N 118.208 118.208 120.471 -2.263 RESID 33 (A): HA 4.066 4.066 4.307 -0.241 RESID 33 (A): C 178.814 178.814 179.162 -0.348 RESID 33 (A): CA 55.689 55.689 54.010 1.679 RESID 33 (A): CB 18.379 18.379 19.129 -0.750 RESID 33 (A): H 7.613 7.613 7.413 0.200 RESID 34 (I): N 117.730 117.730 119.446 -1.716 RESID 34 (I): HA 3.665 3.665 3.642 0.023 RESID 34 (I): C 177.826 177.826 178.021 -0.195 RESID 34 (I): CA 65.154 65.154 65.012 0.142 RESID 34 (I): CB 37.283 37.283 37.982 -0.699 RESID 34 (I): H 8.259 8.259 7.447 0.812 RESID 35 (Y): N 118.693 118.693 119.044 -0.351 RESID 35 (Y): HA 4.093 4.093 4.252 -0.159 RESID 35 (Y): C 177.885 177.885 177.019 0.866 RESID 35 (Y): CA 61.638 61.638 61.044 0.594 RESID 35 (Y): CB 37.924 37.924 38.887 -0.963 RESID 35 (Y): H 8.347 8.347 7.984 0.363 RESID 36 (M): N 117.356 117.356 119.394 -2.038 RESID 36 (M): HA 4.220 4.220 4.136 0.084 RESID 36 (M): C 177.903 177.903 177.466 0.437 RESID 36 (M): CA 58.653 58.653 58.728 -0.075 RESID 36 (M): CB 32.172 32.172 32.455 -0.283 RESID 36 (M): H 8.252 8.252 7.777 0.475 RESID 37 (L): N 119.978 119.978 116.514 3.464 RESID 37 (L): HA 4.028 4.028 4.249 -0.221 RESID 37 (L): C 178.393 178.393 178.218 0.175 RESID 37 (L): CA 58.642 58.642 56.630 2.011 RESID 37 (L): CB 41.989 41.989 41.910 0.079 RESID 37 (L): H 8.301 8.301 7.727 0.574 RESID 38 (V): N 117.991 117.991 116.994 0.997 RESID 38 (V): HA 3.502 3.502 4.006 -0.504 RESID 38 (V): C 177.962 177.962 176.058 1.904 RESID 38 (V): CA 67.155 67.155 63.746 3.409 RESID 38 (V): CB 31.415 31.415 31.975 -0.560 RESID 38 (V): H 8.414 8.414 7.206 1.208 RESID 39 (F): N 119.830 119.830 120.172 -0.342 RESID 39 (F): HA 4.178 4.178 4.034 0.144 RESID 39 (F): C 178.233 178.233 176.515 1.718 RESID 39 (F): CA 61.503 61.503 60.747 0.756 RESID 39 (F): CB 39.058 39.058 39.692 -0.634 RESID 39 (F): H 8.337 8.337 7.342 0.995 RESID 40 (L): N 119.985 119.985 113.732 6.253 RESID 40 (L): HA 3.966 3.966 4.229 -0.263 RESID 40 (L): C 179.279 179.279 176.193 3.086 RESID 40 (L): CA 57.872 57.872 55.476 2.396 RESID 40 (L): CB 42.387 42.387 42.386 0.001 RESID 40 (L): H 8.603 8.603 7.291 1.312 RESID 41 (L): N 118.649 118.649 121.031 -2.382 RESID 41 (L): HA 4.044 4.044 4.479 -0.435 RESID 41 (L): C 178.670 178.670 176.585 2.085 RESID 41 (L): CA 57.683 57.683 54.530 3.153 RESID 41 (L): CB 41.931 41.931 42.059 -0.128 RESID 41 (L): H 8.486 8.486 7.445 1.041 RESID 42 (G): N 105.262 105.262 109.596 -4.334 RESID 42 (G): C 174.814 174.814 175.002 -0.188 RESID 42 (G): CA 46.405 46.405 45.865 0.540 RESID 42 (G): H 8.289 8.289 8.546 -0.257 RESID 43 (T): N 111.955 111.955 112.788 -0.833 RESID 43 (T): HA 4.243 4.243 4.400 -0.157 RESID 43 (T): C 175.888 175.888 175.419 0.469 RESID 43 (T): CA 63.505 63.505 62.821 0.684 RESID 43 (T): CB 69.598 69.598 69.913 -0.315 RESID 43 (T): H 7.891 7.891 7.798 0.093 RESID 44 (T): N 111.997 111.997 117.898 -5.901 RESID 44 (T): HA 4.320 4.320 3.893 0.427 RESID 44 (T): C 175.543 175.543 175.780 -0.237 RESID 44 (T): CA 63.009 63.009 64.828 -1.819 RESID 44 (T): CB 69.881 69.881 68.634 1.247 RESID 44 (T): H 7.740 7.740 7.882 -0.142 RESID 45 (G): N 109.564 109.564 109.510 0.054 RESID 45 (G): C 174.928 174.928 174.335 0.593 RESID 45 (G): CA 46.420 46.420 45.848 0.572 RESID 45 (G): H 8.243 8.243 8.271 -0.028 RESID 46 (N): N 117.851 117.851 119.067 -1.216 RESID 46 (N): HA 4.717 4.717 4.758 -0.041 RESID 46 (N): C 176.127 176.127 174.452 1.675 RESID 46 (N): CA 54.614 54.614 53.005 1.609 RESID 46 (N): CB 39.311 39.311 38.813 0.498 RESID 46 (N): H 8.170 8.170 7.900 0.270 RESID 47 (G): N 108.287 108.287 108.197 0.090 RESID 47 (G): C 174.612 174.612 174.782 -0.170 RESID 47 (G): CA 47.241 47.241 45.562 1.679 RESID 47 (G): H 8.663 8.663 8.270 0.393 RESID 48 (L): N 120.479 120.479 119.403 1.076 RESID 48 (L): HA 4.268 4.268 4.622 -0.354 RESID 48 (L): C 179.407 179.407 177.996 1.411 RESID 48 (L): CA 57.592 57.592 56.306 1.286 RESID 48 (L): CB 41.738 41.738 42.100 -0.362 RESID 48 (L): H 8.149 8.149 7.705 0.444 RESID 49 (V): N 119.968 119.968 117.471 2.497 RESID 49 (V): HA 3.816 3.816 3.733 0.083 RESID 49 (V): C 177.444 177.444 176.686 0.758 RESID 49 (V): CA 65.943 65.943 64.344 1.599 RESID 49 (V): CB 31.678 31.678 30.557 1.121 RESID 49 (V): H 7.969 7.969 8.224 -0.255 RESID 50 (L): N 119.329 119.329 117.623 1.706 RESID 50 (L): HA 4.012 4.012 4.282 -0.270 RESID 50 (L): C 178.085 178.085 176.961 1.124 RESID 50 (L): CA 57.917 57.917 55.898 2.019 RESID 50 (L): CB 41.706 41.706 40.748 0.958 RESID 50 (L): H 7.814 7.814 7.709 0.105 RESID 51 (W): N 118.186 118.186 121.615 -3.429 RESID 51 (W): HA 4.489 4.489 4.589 -0.100 RESID 51 (W): C 177.377 177.377 177.259 0.118 RESID 51 (W): CA 60.058 60.058 58.672 1.387 RESID 51 (W): CB 29.781 29.781 31.113 -1.332 RESID 51 (W): H 8.125 8.125 8.525 -0.400 RESID 52 (T): N 113.180 113.180 115.978 -2.798 RESID 52 (T): HA 3.787 3.787 3.331 0.456 RESID 52 (T): C 176.309 176.309 176.315 -0.006 RESID 52 (T): CA 66.473 66.473 65.168 1.305 RESID 52 (T): CB 68.865 68.865 68.125 0.740 RESID 52 (T): H 8.079 8.079 7.280 0.799 RESID 53 (V): N 119.953 119.953 121.769 -1.816 RESID 53 (V): HA 3.648 3.648 3.560 0.088 RESID 53 (V): C 177.252 177.252 177.614 -0.362 RESID 53 (V): CA 66.086 66.086 65.797 0.289 RESID 53 (V): CB 31.704 31.704 31.595 0.109 RESID 53 (V): H 7.913 7.913 7.304 0.609 RESID 54 (F): N 118.204 118.204 116.174 2.030 RESID 54 (F): HA 4.247 4.247 4.098 0.149 RESID 54 (F): C 177.144 177.144 177.574 -0.430 RESID 54 (F): CA 60.454 60.454 61.247 -0.793 RESID 54 (F): CB 39.116 39.116 38.413 0.703 RESID 54 (F): H 8.030 8.030 8.212 -0.182 RESID 55 (R): N 117.725 117.725 118.029 -0.304 RESID 55 (R): HA 3.884 3.884 4.115 -0.231 RESID 55 (R): C 177.443 177.443 178.779 -1.336 RESID 55 (R): CA 57.554 57.554 58.864 -1.310 RESID 55 (R): CB 29.807 29.807 30.285 -0.478 RESID 55 (R): H 8.034 8.034 8.262 -0.228 RESID 56 (K): N 118.622 118.622 118.704 -0.082 RESID 56 (K): HA 4.164 4.164 4.153 0.011 RESID 56 (K): C 177.418 177.418 177.944 -0.526 RESID 56 (K): CA 57.517 57.517 56.083 1.434 RESID 56 (K): CB 32.808 32.808 31.300 1.508 RESID 56 (K): H 7.804 7.804 8.185 -0.381 RESID 57 (K): N 118.937 118.937 120.012 -1.075 RESID 57 (K): HA 4.258 4.258 3.966 0.292 RESID 57 (K): C 177.029 177.029 178.449 -1.420 RESID 57 (K): CA 56.610 56.610 59.228 -2.618 RESID 57 (K): CB 32.878 32.878 32.477 0.401 RESID 57 (K): H 7.974 7.974 7.348 0.626 RESID 58 (G): N 107.785 107.785 106.831 0.954 RESID 58 (G): C 173.543 173.543 173.772 -0.229 RESID 58 (G): CA 45.473 45.473 45.951 -0.478 RESID 58 (G): H 8.136 8.136 8.081 0.055 RESID 59 (H): N 117.024 117.024 116.623 0.401 RESID 59 (H): HA 4.622 4.622 5.031 -0.409 RESID 59 (H): C 174.183 174.183 173.385 0.798 RESID 59 (H): CA 55.281 55.281 54.897 0.384 RESID 59 (H): CB 29.081 29.081 29.588 -0.507 RESID 59 (H): H 8.163 8.163 8.542 -0.379 RESID 60 (H): N 118.841 118.841 123.075 -4.234 RESID 60 (H): HA 4.630 4.630 4.549 0.081 RESID 60 (H): C 174.157 174.157 173.589 0.568 RESID 60 (H): CA 55.340 55.340 55.719 -0.379 RESID 60 (H): CB 29.104 29.104 31.977 -2.873 RESID 60 (H): H 8.507 8.507 8.561 -0.054 RESID 61 (H): N 119.636 119.636 122.072 -2.436 RESID 61 (H): HA 4.654 4.654 4.314 0.340 RESID 61 (H): C 174.095 174.095 175.085 -0.990 RESID 61 (H): CA 55.329 55.329 56.536 -1.207 RESID 61 (H): CB 29.234 29.234 29.033 0.201 RESID 61 (H): H 8.613 8.613 8.847 -0.234 RESID 62 (H): N 120.286 120.286 118.826 1.460 RESID 62 (H): HA 4.660 4.660 4.457 0.203 RESID 62 (H): C 173.928 173.928 174.581 -0.653 RESID 62 (H): CA 55.356 55.356 56.552 -1.196 RESID 62 (H): CB 29.329 29.329 29.954 -0.625 RESID 62 (H): H 8.680 8.680 8.370 0.310 RESID 63 (H): N 120.408 120.408 117.105 3.303 RESID 63 (H): HA 4.649 4.649 4.650 -0.001 RESID 63 (H): C 173.437 173.437 174.116 -0.679 RESID 63 (H): CA 55.564 55.564 55.975 -0.411 RESID 63 (H): CB 29.483 29.483 29.233 0.250 RESID 63 (H): H 8.541 8.541 7.802 0.739 N HA C CA CB H RESID 3 (E): 1.335 0.415 -0.869 -1.613 -0.493 0.318 RESID 4 (G): -3.080 ----- 0.172 0.722 ----- 0.021 RESID 5 (G): -2.466 ----- -0.928 0.102 ----- 0.003 RESID 6 (D): -3.848 0.227 -1.219 -2.159 -2.080 -0.272 RESID 7 (F): 7.874 -0.273 2.093 1.838 -0.390 0.775 RESID 8 (D): -4.896 0.562 0.261 0.422 -2.217 0.131 RESID 9 (N): -2.761 0.261 -0.022 0.942 0.196 -0.250 RESID 10 (Y): 2.269 0.495 -1.341 -1.558 2.505 0.289 RESID 11 (Y): -1.296 0.434 -1.595 -1.931 1.504 -1.070 RESID 12 (G): 0.236 ----- 0.644 1.133 ----- -0.755 RESID 13 (A): -2.221 0.092 -1.372 -1.408 -0.136 -0.003 RESID 14 (D): -1.473 0.377 -2.821 -3.226 -0.268 -0.380 RESID 15 (N): 1.216 0.240 -0.497 -1.569 0.580 -0.208 RESID 16 (Q): 1.857 -0.280 1.572 1.565 0.451 0.248 RESID 17 (S): 0.525 -0.200 0.929 1.800 -1.312 0.523 RESID 18 (E): -6.154 0.493 0.535 -1.125 0.550 -0.599 RESID 19 (C): -5.105 0.005 0.048 -1.130 -1.072 -0.229 RESID 20 (E): 4.659 -0.334 0.736 0.275 -0.488 -0.410 RESID 21 (Y): 1.131 -0.522 2.271 2.934 0.258 0.303 RESID 22 (T): -0.085 0.190 0.581 0.613 0.427 0.246 RESID 23 (D): -0.192 0.153 -0.430 -2.065 -2.009 -0.372 RESID 24 (W): 5.097 -0.229 1.060 1.610 -0.422 0.894 RESID 25 (K): -0.721 0.742 2.025 1.056 0.647 1.141 RESID 26 (S): -3.126 -0.157 0.173 0.827 -0.628 -0.172 RESID 27 (S): -3.898 -0.119 0.597 2.260 2.195 -0.568 RESID 28 (G): 1.811 ----- 0.499 1.448 ----- 0.549 RESID 29 (A): 1.360 0.249 0.977 0.192 2.136 0.252 RESID 30 (L): 5.676 -0.520 0.488 2.876 0.207 0.213 RESID 31 (I): -5.531 -0.405 ----- 3.755 -0.031 -0.094 RESID 32 (P): ----- -0.125 ----- 0.482 0.236 ----- RESID 33 (A): -2.263 -0.241 -0.348 1.679 -0.750 0.200 RESID 34 (I): -1.716 0.023 -0.195 0.142 -0.699 0.812 RESID 35 (Y): -0.351 -0.159 0.866 0.594 -0.963 0.363 RESID 36 (M): -2.038 0.084 0.437 -0.075 -0.283 0.475 RESID 37 (L): 3.464 -0.221 0.175 2.011 0.079 0.574 RESID 38 (V): 0.997 -0.504 1.904 3.409 -0.560 1.208 RESID 39 (F): -0.342 0.144 1.718 0.756 -0.634 0.995 RESID 40 (L): 6.253 -0.263 3.086 2.396 0.001 1.312 RESID 41 (L): -2.382 -0.435 2.085 3.153 -0.128 1.041 RESID 42 (G): -4.334 ----- -0.188 0.540 ----- -0.257 RESID 43 (T): -0.833 -0.157 0.469 0.684 -0.315 0.093 RESID 44 (T): -5.901 0.427 -0.237 -1.819 1.247 -0.142 RESID 45 (G): 0.054 ----- 0.593 0.572 ----- -0.028 RESID 46 (N): -1.216 -0.041 1.675 1.609 0.498 0.270 RESID 47 (G): 0.090 ----- -0.170 1.679 ----- 0.393 RESID 48 (L): 1.076 -0.354 1.411 1.286 -0.362 0.444 RESID 49 (V): 2.497 0.083 0.758 1.599 1.121 -0.255 RESID 50 (L): 1.706 -0.270 1.124 2.019 0.958 0.105 RESID 51 (W): -3.429 -0.100 0.118 1.387 -1.332 -0.400 RESID 52 (T): -2.798 0.456 -0.006 1.305 0.740 0.799 RESID 53 (V): -1.816 0.088 -0.362 0.289 0.109 0.609 RESID 54 (F): 2.030 0.149 -0.430 -0.793 0.703 -0.182 RESID 55 (R): -0.304 -0.231 -1.336 -1.310 -0.478 -0.228 RESID 56 (K): -0.082 0.011 -0.526 1.434 1.508 -0.381 RESID 57 (K): -1.075 0.292 -1.420 -2.618 0.401 0.626 RESID 58 (G): 0.954 ----- -0.229 -0.478 ----- 0.055 RESID 59 (H): 0.401 -0.409 0.798 0.384 -0.507 -0.379 RESID 60 (H): -4.234 0.081 0.568 -0.379 -2.873 -0.054 RESID 61 (H): -2.436 0.340 -0.990 -1.207 0.201 -0.234 RESID 62 (H): 1.460 0.203 -0.653 -1.196 -0.625 0.310 RESID 63 (H): 3.303 -0.001 -0.679 -0.411 0.250 0.739 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 61 Average Difference: 0.402 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 67 Average Difference: -0.039 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 60 Average Difference: -0.238 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 62 Average Difference: -0.451 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 54 Average Difference: 0.024 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 61 Average Difference: -0.157 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.770 0.662 RESID 2 (E): HA 4.409 4.409 4.606 -0.197 RESID 2 (E): C 175.510 175.510 175.230 0.280 RESID 2 (E): CA 56.216 56.216 56.932 -0.716 RESID 2 (E): CB 29.538 29.538 30.254 -0.716 RESID 2 (E): H 8.824 8.824 8.779 0.045 RESID 3 (E): N 121.813 121.813 121.384 0.429 RESID 3 (E): HA 4.378 4.378 4.308 0.070 RESID 3 (E): C 176.299 176.299 176.971 -0.672 RESID 3 (E): CA 56.292 56.292 58.043 -1.751 RESID 3 (E): CB 29.452 29.452 29.997 -0.545 RESID 3 (E): H 8.546 8.546 8.666 -0.120 RESID 4 (G): N 109.619 109.619 111.620 -2.001 RESID 4 (G): C 174.449 174.449 173.890 0.559 RESID 4 (G): CA 45.530 45.530 44.916 0.614 RESID 4 (G): H 8.463 8.463 9.171 -0.708 RESID 5 (G): N 108.241 108.241 108.428 -0.187 RESID 5 (G): C 173.965 173.965 173.919 0.046 RESID 5 (G): CA 45.452 45.452 46.084 -0.632 RESID 5 (G): H 8.220 8.220 7.881 0.339 RESID 6 (D): N 119.184 119.184 121.261 -2.077 RESID 6 (D): HA 4.598 4.598 4.130 0.468 RESID 6 (D): C 175.801 175.801 174.546 1.255 RESID 6 (D): CA 53.912 53.912 55.183 -1.271 RESID 6 (D): CB 39.335 39.335 40.233 -0.898 RESID 6 (D): H 8.329 8.329 8.088 0.241 RESID 7 (F): N 119.589 119.589 114.474 5.115 RESID 7 (F): HA 4.480 4.480 4.731 -0.251 RESID 7 (F): C 175.881 175.881 174.056 1.825 RESID 7 (F): CA 58.821 58.821 55.358 3.463 RESID 7 (F): CB 39.082 39.082 38.246 0.836 RESID 7 (F): H 8.342 8.342 7.335 1.007 RESID 8 (D): N 118.430 118.430 123.875 -5.445 RESID 8 (D): HA 4.456 4.456 4.814 -0.358 RESID 8 (D): C 175.642 175.642 174.689 0.953 RESID 8 (D): CA 54.603 54.603 54.476 0.127 RESID 8 (D): CB 38.584 38.584 42.925 -4.341 RESID 8 (D): H 8.223 8.223 8.751 -0.528 RESID 9 (N): N 117.097 117.097 122.027 -4.930 RESID 9 (N): HA 4.559 4.559 4.515 0.044 RESID 9 (N): C 175.264 175.264 174.297 0.967 RESID 9 (N): CA 53.844 53.844 53.172 0.672 RESID 9 (N): CB 38.715 38.715 39.671 -0.956 RESID 9 (N): H 8.069 8.069 8.524 -0.455 RESID 10 (Y): N 119.007 119.007 117.714 1.293 RESID 10 (Y): HA 4.349 4.349 4.655 -0.306 RESID 10 (Y): C 175.387 175.387 176.391 -1.004 RESID 10 (Y): CA 59.194 59.194 58.288 0.906 RESID 10 (Y): CB 38.828 38.828 38.946 -0.118 RESID 10 (Y): H 7.901 7.901 7.741 0.160 RESID 11 (Y): N 117.992 117.992 118.631 -0.639 RESID 11 (Y): HA 4.443 4.443 4.059 0.384 RESID 11 (Y): C 175.765 175.765 176.315 -0.550 RESID 11 (Y): CA 58.372 58.372 60.190 -1.818 RESID 11 (Y): CB 38.794 38.794 37.569 1.226 RESID 11 (Y): H 7.885 7.885 8.507 -0.622 RESID 12 (G): N 108.601 108.601 105.507 3.094 RESID 12 (G): C 173.934 173.934 173.810 0.124 RESID 12 (G): CA 45.489 45.489 45.150 0.339 RESID 12 (G): H 7.861 7.861 8.809 -0.948 RESID 13 (A): N 122.926 122.926 123.222 -0.296 RESID 13 (A): HA 4.279 4.279 4.047 0.232 RESID 13 (A): C 177.457 177.457 176.823 0.634 RESID 13 (A): CA 52.782 52.782 53.366 -0.584 RESID 13 (A): CB 19.447 19.447 18.085 1.362 RESID 13 (A): H 7.985 7.985 7.607 0.378 RESID 14 (D): N 117.380 117.380 119.664 -2.284 RESID 14 (D): HA 4.640 4.640 4.403 0.237 RESID 14 (D): C 175.428 175.428 178.049 -2.621 RESID 14 (D): CA 53.672 53.672 56.486 -2.814 RESID 14 (D): CB 39.365 39.365 40.408 -1.043 RESID 14 (D): H 8.330 8.330 8.572 -0.242 RESID 15 (N): N 118.465 118.465 118.640 -0.175 RESID 15 (N): HA 4.639 4.639 4.569 0.070 RESID 15 (N): C 175.467 175.467 176.638 -1.171 RESID 15 (N): CA 53.657 53.657 55.420 -1.763 RESID 15 (N): CB 38.968 38.968 39.146 -0.178 RESID 15 (N): H 8.207 8.207 7.787 0.420 RESID 16 (Q): N 119.741 119.741 118.180 1.561 RESID 16 (Q): HA 4.315 4.315 4.619 -0.304 RESID 16 (Q): C 176.350 176.350 174.903 1.447 RESID 16 (Q): CA 56.640 56.640 55.666 0.974 RESID 16 (Q): CB 29.096 29.096 28.436 0.660 RESID 16 (Q): H 8.292 8.292 8.186 0.106 RESID 17 (S): N 115.772 115.772 115.463 0.309 RESID 17 (S): HA 4.390 4.390 4.626 -0.236 RESID 17 (S): C 174.799 174.799 173.424 1.375 RESID 17 (S): CA 59.165 59.165 57.656 1.509 RESID 17 (S): CB 63.651 63.651 63.661 -0.010 RESID 17 (S): H 8.224 8.224 7.627 0.597 RESID 18 (E): N 121.211 121.211 120.938 0.273 RESID 18 (E): HA 4.318 4.318 4.192 0.126 RESID 18 (E): C 176.201 176.201 175.589 0.612 RESID 18 (E): CA 56.725 56.725 57.816 -1.091 RESID 18 (E): CB 28.965 28.965 29.274 -0.309 RESID 18 (E): H 8.285 8.285 8.630 -0.345 RESID 19 (C): N 118.653 118.653 123.724 -5.071 RESID 19 (C): HA 4.423 4.423 4.644 -0.221 RESID 19 (C): C 174.698 174.698 174.936 -0.238 RESID 19 (C): CA 59.075 59.075 58.888 0.187 RESID 19 (C): CB 27.850 27.850 27.382 0.468 RESID 19 (C): H 8.202 8.202 9.220 -1.018 RESID 20 (E): N 121.851 121.851 117.849 4.002 RESID 20 (E): HA 4.265 4.265 4.102 0.163 RESID 20 (E): C 176.100 176.100 174.885 1.215 RESID 20 (E): CA 56.822 56.822 57.371 -0.549 RESID 20 (E): CB 28.976 28.976 27.430 1.546 RESID 20 (E): H 8.349 8.349 8.503 -0.154 RESID 21 (Y): N 118.491 118.491 114.276 4.215 RESID 21 (Y): HA 4.418 4.418 5.196 -0.778 RESID 21 (Y): C 175.881 175.881 174.793 1.088 RESID 21 (Y): CA 58.731 58.731 57.894 0.837 RESID 21 (Y): CB 38.626 38.626 38.698 -0.072 RESID 21 (Y): H 7.974 7.974 8.071 -0.097 RESID 22 (T): N 112.161 112.161 112.816 -0.655 RESID 22 (T): HA 4.105 4.105 4.034 0.071 RESID 22 (T): C 174.666 174.666 175.821 -1.155 RESID 22 (T): CA 63.190 63.190 62.133 1.056 RESID 22 (T): CB 69.306 69.306 68.320 0.986 RESID 22 (T): H 7.747 7.747 7.439 0.308 RESID 23 (D): N 120.529 120.529 120.891 -0.362 RESID 23 (D): HA 4.654 4.654 4.533 0.121 RESID 23 (D): C 176.119 176.119 176.508 -0.389 RESID 23 (D): CA 53.903 53.903 56.005 -2.102 RESID 23 (D): CB 39.138 39.138 40.806 -1.667 RESID 23 (D): H 8.114 8.114 8.405 -0.291 RESID 24 (W): N 121.466 121.466 117.319 4.147 RESID 24 (W): HA 4.476 4.476 4.473 0.003 RESID 24 (W): C 176.578 176.578 175.467 1.111 RESID 24 (W): CA 58.311 58.311 55.676 2.635 RESID 24 (W): CB 29.186 29.186 28.815 0.371 RESID 24 (W): H 8.034 8.034 7.688 0.346 RESID 25 (K): N 119.430 119.430 123.039 -3.609 RESID 25 (K): HA 4.045 4.045 3.221 0.824 RESID 25 (K): C 176.798 176.798 175.773 1.025 RESID 25 (K): CA 57.761 57.761 56.828 0.933 RESID 25 (K): CB 32.409 32.409 32.582 -0.173 RESID 25 (K): H 7.880 7.880 6.904 0.976 RESID 26 (S): N 113.780 113.780 121.938 -8.158 RESID 26 (S): HA 4.461 4.461 4.458 0.003 RESID 26 (S): C 174.957 174.957 174.350 0.607 RESID 26 (S): CA 58.760 58.760 57.395 1.365 RESID 26 (S): CB 63.889 63.889 62.677 1.212 RESID 26 (S): H 7.893 7.893 7.862 0.031 RESID 27 (S): N 116.730 116.730 120.749 -4.019 RESID 27 (S): HA 4.328 4.328 4.232 0.096 RESID 27 (S): C 175.563 175.563 175.516 0.047 RESID 27 (S): CA 59.856 59.856 60.625 -0.769 RESID 27 (S): CB 63.819 63.819 63.301 0.518 RESID 27 (S): H 8.137 8.137 8.192 -0.055 RESID 28 (G): N 110.734 110.734 106.173 4.561 RESID 28 (G): C 174.314 174.314 173.480 0.834 RESID 28 (G): CA 46.125 46.125 44.598 1.527 RESID 28 (G): H 8.477 8.477 7.768 0.709 RESID 29 (A): N 121.690 121.690 121.207 0.483 RESID 29 (A): HA 4.289 4.289 4.012 0.277 RESID 29 (A): C 177.330 177.330 176.601 0.729 RESID 29 (A): CA 53.174 53.174 53.452 -0.278 RESID 29 (A): CB 19.884 19.884 17.480 2.405 RESID 29 (A): H 8.189 8.189 8.033 0.156 RESID 30 (L): N 117.292 117.292 111.167 6.125 RESID 30 (L): HA 4.079 4.079 4.562 -0.483 RESID 30 (L): C 177.377 177.377 177.456 -0.079 RESID 30 (L): CA 58.234 58.234 55.245 2.989 RESID 30 (L): CB 42.414 42.414 42.479 -0.065 RESID 30 (L): H 7.873 7.873 7.834 0.039 RESID 31 (I): N 116.517 116.517 123.893 -7.376 RESID 31 (I): HA 3.883 3.883 4.182 -0.299 RESID 31 (I): CA 66.266 66.266 63.783 2.483 RESID 31 (I): CB 34.756 34.756 35.800 -1.044 RESID 31 (I): H 8.262 8.262 8.208 0.054 RESID 32 (P): HA 4.212 4.212 4.378 -0.166 RESID 32 (P): CA 65.993 65.993 65.129 0.864 RESID 32 (P): CB 30.992 30.992 30.740 0.252 RESID 33 (A): N 118.208 118.208 119.400 -1.192 RESID 33 (A): HA 4.066 4.066 4.452 -0.386 RESID 33 (A): C 178.814 178.814 178.955 -0.141 RESID 33 (A): CA 55.689 55.689 53.269 2.420 RESID 33 (A): CB 18.379 18.379 19.619 -1.240 RESID 33 (A): H 7.613 7.613 7.347 0.266 RESID 34 (I): N 117.730 117.730 119.413 -1.683 RESID 34 (I): HA 3.665 3.665 3.714 -0.049 RESID 34 (I): C 177.826 177.826 177.796 0.030 RESID 34 (I): CA 65.154 65.154 64.696 0.458 RESID 34 (I): CB 37.283 37.283 38.083 -0.800 RESID 34 (I): H 8.259 8.259 7.603 0.656 RESID 35 (Y): N 118.693 118.693 118.756 -0.063 RESID 35 (Y): HA 4.093 4.093 4.170 -0.077 RESID 35 (Y): C 177.885 177.885 177.033 0.852 RESID 35 (Y): CA 61.638 61.638 60.964 0.674 RESID 35 (Y): CB 37.924 37.924 38.502 -0.578 RESID 35 (Y): H 8.347 8.347 8.158 0.189 RESID 36 (M): N 117.356 117.356 119.801 -2.445 RESID 36 (M): HA 4.220 4.220 3.609 0.611 RESID 36 (M): C 177.903 177.903 177.709 0.194 RESID 36 (M): CA 58.653 58.653 57.690 0.963 RESID 36 (M): CB 32.172 32.172 32.382 -0.210 RESID 36 (M): H 8.252 8.252 7.849 0.403 RESID 37 (L): N 119.978 119.978 119.152 0.826 RESID 37 (L): HA 4.028 4.028 4.140 -0.112 RESID 37 (L): C 178.393 178.393 177.028 1.365 RESID 37 (L): CA 58.642 58.642 56.718 1.924 RESID 37 (L): CB 41.989 41.989 41.002 0.987 RESID 37 (L): H 8.301 8.301 7.738 0.563 RESID 38 (V): N 117.991 117.991 116.314 1.677 RESID 38 (V): HA 3.502 3.502 4.198 -0.696 RESID 38 (V): C 177.962 177.962 174.852 3.110 RESID 38 (V): CA 67.155 67.155 62.171 4.984 RESID 38 (V): CB 31.415 31.415 32.440 -1.025 RESID 38 (V): H 8.414 8.414 7.317 1.097 RESID 39 (F): N 119.830 119.830 123.025 -3.195 RESID 39 (F): HA 4.178 4.178 4.542 -0.364 RESID 39 (F): C 178.233 178.233 175.718 2.515 RESID 39 (F): CA 61.503 61.503 61.445 0.058 RESID 39 (F): CB 39.058 39.058 41.011 -1.953 RESID 39 (F): H 8.337 8.337 7.798 0.539 RESID 40 (L): N 119.985 119.985 115.427 4.558 RESID 40 (L): HA 3.966 3.966 3.751 0.215 RESID 40 (L): C 179.279 179.279 176.530 2.749 RESID 40 (L): CA 57.872 57.872 56.579 1.293 RESID 40 (L): CB 42.387 42.387 41.398 0.990 RESID 40 (L): H 8.603 8.603 7.349 1.254 RESID 41 (L): N 118.649 118.649 115.589 3.060 RESID 41 (L): HA 4.044 4.044 4.341 -0.297 RESID 41 (L): C 178.670 178.670 178.469 0.201 RESID 41 (L): CA 57.683 57.683 55.181 2.502 RESID 41 (L): CB 41.931 41.931 42.702 -0.770 RESID 41 (L): H 8.486 8.486 7.466 1.020 RESID 42 (G): N 105.262 105.262 108.632 -3.370 RESID 42 (G): C 174.814 174.814 175.475 -0.661 RESID 42 (G): CA 46.405 46.405 47.227 -0.822 RESID 42 (G): H 8.289 8.289 8.050 0.239 RESID 43 (T): N 111.955 111.955 114.711 -2.756 RESID 43 (T): HA 4.243 4.243 4.462 -0.219 RESID 43 (T): C 175.888 175.888 176.246 -0.358 RESID 43 (T): CA 63.505 63.505 64.126 -0.621 RESID 43 (T): CB 69.598 69.598 69.730 -0.132 RESID 43 (T): H 7.891 7.891 7.486 0.405 RESID 44 (T): N 111.997 111.997 116.799 -4.802 RESID 44 (T): HA 4.320 4.320 4.100 0.220 RESID 44 (T): C 175.543 175.543 175.772 -0.229 RESID 44 (T): CA 63.009 63.009 63.883 -0.874 RESID 44 (T): CB 69.881 69.881 67.910 1.971 RESID 44 (T): H 7.740 7.740 7.329 0.411 RESID 45 (G): N 109.564 109.564 108.058 1.506 RESID 45 (G): C 174.928 174.928 173.970 0.958 RESID 45 (G): CA 46.420 46.420 44.755 1.665 RESID 45 (G): H 8.243 8.243 8.286 -0.043 RESID 46 (N): N 117.851 117.851 118.134 -0.283 RESID 46 (N): HA 4.717 4.717 4.812 -0.095 RESID 46 (N): C 176.127 176.127 176.172 -0.045 RESID 46 (N): CA 54.614 54.614 53.491 1.123 RESID 46 (N): CB 39.311 39.311 39.829 -0.518 RESID 46 (N): H 8.170 8.170 7.613 0.557 RESID 47 (G): N 108.287 108.287 109.099 -0.812 RESID 47 (G): C 174.612 174.612 174.078 0.534 RESID 47 (G): CA 47.241 47.241 46.089 1.152 RESID 47 (G): H 8.663 8.663 8.360 0.303 RESID 48 (L): N 120.479 120.479 123.652 -3.173 RESID 48 (L): HA 4.268 4.268 4.857 -0.589 RESID 48 (L): C 179.407 179.407 176.422 2.985 RESID 48 (L): CA 57.592 57.592 55.399 2.193 RESID 48 (L): CB 41.738 41.738 44.111 -2.373 RESID 48 (L): H 8.149 8.149 8.566 -0.417 RESID 49 (V): N 119.968 119.968 120.411 -0.443 RESID 49 (V): HA 3.816 3.816 4.097 -0.281 RESID 49 (V): C 177.444 177.444 176.036 1.408 RESID 49 (V): CA 65.943 65.943 64.194 1.749 RESID 49 (V): CB 31.678 31.678 32.483 -0.805 RESID 49 (V): H 7.969 7.969 7.541 0.428 RESID 50 (L): N 119.329 119.329 114.564 4.765 RESID 50 (L): HA 4.012 4.012 4.707 -0.695 RESID 50 (L): C 178.085 178.085 176.414 1.671 RESID 50 (L): CA 57.917 57.917 55.028 2.889 RESID 50 (L): CB 41.706 41.706 42.086 -0.380 RESID 50 (L): H 7.814 7.814 7.696 0.118 RESID 51 (W): N 118.186 118.186 122.083 -3.897 RESID 51 (W): HA 4.489 4.489 4.646 -0.157 RESID 51 (W): C 177.377 177.377 178.011 -0.634 RESID 51 (W): CA 60.058 60.058 59.061 0.997 RESID 51 (W): CB 29.781 29.781 30.172 -0.391 RESID 51 (W): H 8.125 8.125 7.684 0.441 RESID 52 (T): N 113.180 113.180 115.016 -1.836 RESID 52 (T): HA 3.787 3.787 2.861 0.926 RESID 52 (T): C 176.309 176.309 176.277 0.032 RESID 52 (T): CA 66.473 66.473 65.259 1.214 RESID 52 (T): CB 68.865 68.865 67.840 1.025 RESID 52 (T): H 8.079 8.079 8.235 -0.156 RESID 53 (V): N 119.953 119.953 120.360 -0.407 RESID 53 (V): HA 3.648 3.648 3.646 0.002 RESID 53 (V): C 177.252 177.252 177.693 -0.441 RESID 53 (V): CA 66.086 66.086 65.654 0.432 RESID 53 (V): CB 31.704 31.704 31.132 0.572 RESID 53 (V): H 7.913 7.913 8.008 -0.095 RESID 54 (F): N 118.204 118.204 118.394 -0.190 RESID 54 (F): HA 4.247 4.247 4.236 0.011 RESID 54 (F): C 177.144 177.144 176.337 0.807 RESID 54 (F): CA 60.454 60.454 60.656 -0.202 RESID 54 (F): CB 39.116 39.116 39.211 -0.095 RESID 54 (F): H 8.030 8.030 8.035 -0.005 RESID 55 (R): N 117.725 117.725 118.844 -1.119 RESID 55 (R): HA 3.884 3.884 4.468 -0.584 RESID 55 (R): C 177.443 177.443 178.940 -1.497 RESID 55 (R): CA 57.554 57.554 56.847 0.707 RESID 55 (R): CB 29.807 29.807 30.149 -0.342 RESID 55 (R): H 8.034 8.034 8.191 -0.157 RESID 56 (K): N 118.622 118.622 120.620 -1.998 RESID 56 (K): HA 4.164 4.164 4.016 0.148 RESID 56 (K): C 177.418 177.418 178.332 -0.914 RESID 56 (K): CA 57.517 57.517 58.581 -1.064 RESID 56 (K): CB 32.808 32.808 32.307 0.501 RESID 56 (K): H 7.804 7.804 8.365 -0.561 RESID 57 (K): N 118.937 118.937 114.637 4.300 RESID 57 (K): HA 4.258 4.258 4.043 0.215 RESID 57 (K): C 177.029 177.029 177.469 -0.440 RESID 57 (K): CA 56.610 56.610 57.463 -0.853 RESID 57 (K): CB 32.878 32.878 32.345 0.533 RESID 57 (K): H 7.974 7.974 7.597 0.377 RESID 58 (G): N 107.785 107.785 108.010 -0.225 RESID 58 (G): C 173.543 173.543 174.563 -1.020 RESID 58 (G): CA 45.473 45.473 44.474 1.000 RESID 58 (G): H 8.136 8.136 7.523 0.613 RESID 59 (H): N 117.024 117.024 116.373 0.651 RESID 59 (H): HA 4.622 4.622 3.948 0.674 RESID 59 (H): C 174.183 174.183 174.854 -0.671 RESID 59 (H): CA 55.281 55.281 56.721 -1.440 RESID 59 (H): CB 29.081 29.081 28.695 0.386 RESID 59 (H): H 8.163 8.163 8.361 -0.198 RESID 60 (H): N 118.841 118.841 118.575 0.266 RESID 60 (H): HA 4.630 4.630 3.830 0.800 RESID 60 (H): C 174.157 174.157 173.560 0.597 RESID 60 (H): CA 55.340 55.340 57.369 -2.029 RESID 60 (H): CB 29.104 29.104 30.050 -0.946 RESID 60 (H): H 8.507 8.507 8.374 0.133 RESID 61 (H): N 119.636 119.636 118.598 1.038 RESID 61 (H): HA 4.654 4.654 4.672 -0.018 RESID 61 (H): C 174.095 174.095 175.133 -1.038 RESID 61 (H): CA 55.329 55.329 55.443 -0.114 RESID 61 (H): CB 29.234 29.234 30.692 -1.458 RESID 61 (H): H 8.613 8.613 7.557 1.056 RESID 62 (H): N 120.286 120.286 120.341 -0.055 RESID 62 (H): HA 4.660 4.660 4.908 -0.248 RESID 62 (H): C 173.928 173.928 173.912 0.016 RESID 62 (H): CA 55.356 55.356 55.473 -0.117 RESID 62 (H): CB 29.329 29.329 29.129 0.200 RESID 62 (H): H 8.680 8.680 8.194 0.486 RESID 63 (H): N 120.408 120.408 117.688 2.720 RESID 63 (H): HA 4.649 4.649 4.680 -0.031 RESID 63 (H): C 173.437 173.437 174.323 -0.886 RESID 63 (H): CA 55.564 55.564 54.861 0.703 RESID 63 (H): CB 29.483 29.483 28.509 0.974 RESID 63 (H): H 8.541 8.541 7.923 0.618 N HA C CA CB H RESID 3 (E): 0.429 0.070 -0.672 -1.751 -0.545 -0.120 RESID 4 (G): -2.001 ----- 0.559 0.614 ----- -0.708 RESID 5 (G): -0.187 ----- 0.046 -0.632 ----- 0.339 RESID 6 (D): -2.077 0.468 1.255 -1.271 -0.898 0.241 RESID 7 (F): 5.115 -0.251 1.825 3.463 0.836 1.007 RESID 8 (D): -5.445 -0.358 0.953 0.127 -4.341 -0.528 RESID 9 (N): -4.930 0.044 0.967 0.672 -0.956 -0.455 RESID 10 (Y): 1.293 -0.306 -1.004 0.906 -0.118 0.160 RESID 11 (Y): -0.639 0.384 -0.550 -1.818 1.226 -0.622 RESID 12 (G): 3.094 ----- 0.124 0.339 ----- -0.948 RESID 13 (A): -0.296 0.232 0.634 -0.584 1.362 0.378 RESID 14 (D): -2.284 0.237 -2.621 -2.814 -1.043 -0.242 RESID 15 (N): -0.175 0.070 -1.171 -1.763 -0.178 0.420 RESID 16 (Q): 1.561 -0.304 1.447 0.974 0.660 0.106 RESID 17 (S): 0.309 -0.236 1.375 1.509 -0.010 0.597 RESID 18 (E): 0.273 0.126 0.612 -1.091 -0.309 -0.345 RESID 19 (C): -5.071 -0.221 -0.238 0.187 0.468 -1.018 RESID 20 (E): 4.002 0.163 1.215 -0.549 1.546 -0.154 RESID 21 (Y): 4.215 -0.778 1.088 0.837 -0.072 -0.097 RESID 22 (T): -0.655 0.071 -1.155 1.056 0.986 0.308 RESID 23 (D): -0.362 0.121 -0.389 -2.102 -1.667 -0.291 RESID 24 (W): 4.147 0.003 1.111 2.635 0.371 0.346 RESID 25 (K): -3.609 0.824 1.025 0.933 -0.173 0.976 RESID 26 (S): -8.158 0.003 0.607 1.365 1.212 0.031 RESID 27 (S): -4.019 0.096 0.047 -0.769 0.518 -0.055 RESID 28 (G): 4.561 ----- 0.834 1.527 ----- 0.709 RESID 29 (A): 0.483 0.277 0.729 -0.278 2.405 0.156 RESID 30 (L): 6.125 -0.483 -0.079 2.989 -0.065 0.039 RESID 31 (I): -7.376 -0.299 ----- 2.483 -1.044 0.054 RESID 32 (P): ----- -0.166 ----- 0.864 0.252 ----- RESID 33 (A): -1.192 -0.386 -0.141 2.420 -1.240 0.266 RESID 34 (I): -1.683 -0.049 0.030 0.458 -0.800 0.656 RESID 35 (Y): -0.063 -0.077 0.852 0.674 -0.578 0.189 RESID 36 (M): -2.445 0.611 0.194 0.963 -0.210 0.403 RESID 37 (L): 0.826 -0.112 1.365 1.924 0.987 0.563 RESID 38 (V): 1.677 -0.696 3.110 4.984 -1.025 1.097 RESID 39 (F): -3.195 -0.364 2.515 0.058 -1.953 0.539 RESID 40 (L): 4.558 0.215 2.749 1.293 0.990 1.254 RESID 41 (L): 3.060 -0.297 0.201 2.502 -0.770 1.020 RESID 42 (G): -3.370 ----- -0.661 -0.822 ----- 0.239 RESID 43 (T): -2.756 -0.219 -0.358 -0.621 -0.132 0.405 RESID 44 (T): -4.802 0.220 -0.229 -0.874 1.971 0.411 RESID 45 (G): 1.506 ----- 0.958 1.665 ----- -0.043 RESID 46 (N): -0.283 -0.095 -0.045 1.123 -0.518 0.557 RESID 47 (G): -0.812 ----- 0.534 1.152 ----- 0.303 RESID 48 (L): -3.173 -0.589 2.985 2.193 -2.373 -0.417 RESID 49 (V): -0.443 -0.281 1.408 1.749 -0.805 0.428 RESID 50 (L): 4.765 -0.695 1.671 2.889 -0.380 0.118 RESID 51 (W): -3.897 -0.157 -0.634 0.997 -0.391 0.441 RESID 52 (T): -1.836 0.926 0.032 1.214 1.025 -0.156 RESID 53 (V): -0.407 0.002 -0.441 0.432 0.572 -0.095 RESID 54 (F): -0.190 0.011 0.807 -0.202 -0.095 -0.005 RESID 55 (R): -1.119 -0.584 -1.497 0.707 -0.342 -0.157 RESID 56 (K): -1.998 0.148 -0.914 -1.064 0.501 -0.561 RESID 57 (K): 4.300 0.215 -0.440 -0.853 0.533 0.377 RESID 58 (G): -0.225 ----- -1.020 1.000 ----- 0.613 RESID 59 (H): 0.651 0.674 -0.671 -1.440 0.386 -0.198 RESID 60 (H): 0.266 0.800 0.597 -2.029 -0.946 0.133 RESID 61 (H): 1.038 -0.018 -1.038 -0.114 -1.458 1.056 RESID 62 (H): -0.055 -0.248 0.016 -0.117 0.200 0.486 RESID 63 (H): 2.720 -0.031 -0.886 0.703 0.974 0.618 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 61 Average Difference: 0.321 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 67 Average Difference: 0.030 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 60 Average Difference: -0.332 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 62 Average Difference: -0.489 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 54 Average Difference: 0.114 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 61 Average Difference: -0.178 +/- 0.491 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 119.628 3.804 RESID 2 (E): HA 4.409 4.409 4.092 0.317 RESID 2 (E): C 175.510 175.510 175.457 0.053 RESID 2 (E): CA 56.216 56.216 56.883 -0.667 RESID 2 (E): CB 29.538 29.538 28.410 1.128 RESID 2 (E): H 8.824 8.824 8.530 0.294 RESID 3 (E): N 121.813 121.813 119.275 2.538 RESID 3 (E): HA 4.378 4.378 4.178 0.200 RESID 3 (E): C 176.299 176.299 177.006 -0.707 RESID 3 (E): CA 56.292 56.292 57.591 -1.299 RESID 3 (E): CB 29.452 29.452 29.897 -0.445 RESID 3 (E): H 8.546 8.546 8.184 0.362 RESID 4 (G): N 109.619 109.619 112.557 -2.938 RESID 4 (G): C 174.449 174.449 174.612 -0.163 RESID 4 (G): CA 45.530 45.530 44.858 0.672 RESID 4 (G): H 8.463 8.463 8.600 -0.137 RESID 5 (G): N 108.241 108.241 108.202 0.039 RESID 5 (G): C 173.965 173.965 174.309 -0.344 RESID 5 (G): CA 45.452 45.452 45.915 -0.463 RESID 5 (G): H 8.220 8.220 8.081 0.139 RESID 6 (D): N 119.184 119.184 122.397 -3.213 RESID 6 (D): HA 4.598 4.598 4.193 0.405 RESID 6 (D): C 175.801 175.801 174.878 0.923 RESID 6 (D): CA 53.912 53.912 55.244 -1.332 RESID 6 (D): CB 39.335 39.335 40.199 -0.864 RESID 6 (D): H 8.329 8.329 8.710 -0.381 RESID 7 (F): N 119.589 119.589 116.691 2.898 RESID 7 (F): HA 4.480 4.480 4.689 -0.209 RESID 7 (F): C 175.881 175.881 174.946 0.935 RESID 7 (F): CA 58.821 58.821 58.732 0.089 RESID 7 (F): CB 39.082 39.082 41.511 -2.429 RESID 7 (F): H 8.342 8.342 7.631 0.711 RESID 8 (D): N 118.430 118.430 119.217 -0.787 RESID 8 (D): HA 4.456 4.456 4.807 -0.351 RESID 8 (D): C 175.642 175.642 173.960 1.682 RESID 8 (D): CA 54.603 54.603 54.489 0.114 RESID 8 (D): CB 38.584 38.584 43.694 -5.110 RESID 8 (D): H 8.223 8.223 7.697 0.526 RESID 9 (N): N 117.097 117.097 118.238 -1.141 RESID 9 (N): HA 4.559 4.559 4.220 0.339 RESID 9 (N): C 175.264 175.264 175.790 -0.526 RESID 9 (N): CA 53.844 53.844 52.559 1.285 RESID 9 (N): CB 38.715 38.715 40.402 -1.687 RESID 9 (N): H 8.069 8.069 8.471 -0.402 RESID 10 (Y): N 119.007 119.007 117.669 1.338 RESID 10 (Y): HA 4.349 4.349 4.193 0.156 RESID 10 (Y): C 175.387 175.387 175.984 -0.597 RESID 10 (Y): CA 59.194 59.194 60.362 -1.168 RESID 10 (Y): CB 38.828 38.828 36.448 2.380 RESID 10 (Y): H 7.901 7.901 8.020 -0.119 RESID 11 (Y): N 117.992 117.992 120.681 -2.689 RESID 11 (Y): HA 4.443 4.443 4.255 0.188 RESID 11 (Y): C 175.765 175.765 175.672 0.093 RESID 11 (Y): CA 58.372 58.372 58.255 0.117 RESID 11 (Y): CB 38.794 38.794 38.368 0.426 RESID 11 (Y): H 7.885 7.885 7.990 -0.105 RESID 12 (G): N 108.601 108.601 110.080 -1.479 RESID 12 (G): C 173.934 173.934 174.386 -0.452 RESID 12 (G): CA 45.489 45.489 45.614 -0.125 RESID 12 (G): H 7.861 7.861 8.385 -0.524 RESID 13 (A): N 122.926 122.926 121.159 1.767 RESID 13 (A): HA 4.279 4.279 4.175 0.104 RESID 13 (A): C 177.457 177.457 178.447 -0.990 RESID 13 (A): CA 52.782 52.782 52.503 0.279 RESID 13 (A): CB 19.447 19.447 19.729 -0.282 RESID 13 (A): H 7.985 7.985 8.168 -0.183 RESID 14 (D): N 117.380 117.380 119.020 -1.640 RESID 14 (D): HA 4.640 4.640 4.256 0.384 RESID 14 (D): C 175.428 175.428 177.722 -2.294 RESID 14 (D): CA 53.672 53.672 56.514 -2.842 RESID 14 (D): CB 39.365 39.365 40.146 -0.781 RESID 14 (D): H 8.330 8.330 8.687 -0.357 RESID 15 (N): N 118.465 118.465 115.713 2.752 RESID 15 (N): HA 4.639 4.639 4.461 0.178 RESID 15 (N): C 175.467 175.467 176.286 -0.819 RESID 15 (N): CA 53.657 53.657 55.594 -1.937 RESID 15 (N): CB 38.968 38.968 38.504 0.464 RESID 15 (N): H 8.207 8.207 8.341 -0.134 RESID 16 (Q): N 119.741 119.741 117.316 2.425 RESID 16 (Q): HA 4.315 4.315 4.487 -0.172 RESID 16 (Q): C 176.350 176.350 175.041 1.309 RESID 16 (Q): CA 56.640 56.640 55.224 1.416 RESID 16 (Q): CB 29.096 29.096 28.671 0.425 RESID 16 (Q): H 8.292 8.292 7.893 0.399 RESID 17 (S): N 115.772 115.772 116.611 -0.839 RESID 17 (S): HA 4.390 4.390 4.618 -0.228 RESID 17 (S): C 174.799 174.799 174.158 0.641 RESID 17 (S): CA 59.165 59.165 56.554 2.611 RESID 17 (S): CB 63.651 63.651 64.968 -1.317 RESID 17 (S): H 8.224 8.224 8.125 0.099 RESID 18 (E): N 121.211 121.211 121.136 0.075 RESID 18 (E): HA 4.318 4.318 4.254 0.064 RESID 18 (E): C 176.201 176.201 175.650 0.551 RESID 18 (E): CA 56.725 56.725 58.067 -1.342 RESID 18 (E): CB 28.965 28.965 28.329 0.636 RESID 18 (E): H 8.285 8.285 8.734 -0.449 RESID 19 (C): N 118.653 118.653 122.732 -4.079 RESID 19 (C): HA 4.423 4.423 4.623 -0.200 RESID 19 (C): C 174.698 174.698 174.816 -0.118 RESID 19 (C): CA 59.075 59.075 59.406 -0.331 RESID 19 (C): CB 27.850 27.850 29.353 -1.503 RESID 19 (C): H 8.202 8.202 8.900 -0.698 RESID 20 (E): N 121.851 121.851 117.862 3.989 RESID 20 (E): HA 4.265 4.265 4.547 -0.282 RESID 20 (E): C 176.100 176.100 176.523 -0.423 RESID 20 (E): CA 56.822 56.822 56.315 0.507 RESID 20 (E): CB 28.976 28.976 31.625 -2.649 RESID 20 (E): H 8.349 8.349 8.544 -0.195 RESID 21 (Y): N 118.491 118.491 119.151 -0.660 RESID 21 (Y): HA 4.418 4.418 4.963 -0.545 RESID 21 (Y): C 175.881 175.881 175.239 0.642 RESID 21 (Y): CA 58.731 58.731 60.358 -1.627 RESID 21 (Y): CB 38.626 38.626 38.913 -0.288 RESID 21 (Y): H 7.974 7.974 8.165 -0.191 RESID 22 (T): N 112.161 112.161 107.757 4.404 RESID 22 (T): HA 4.105 4.105 4.000 0.105 RESID 22 (T): C 174.666 174.666 174.715 -0.049 RESID 22 (T): CA 63.190 63.190 62.105 1.085 RESID 22 (T): CB 69.306 69.306 69.303 0.003 RESID 22 (T): H 7.747 7.747 7.656 0.091 RESID 23 (D): N 120.529 120.529 122.161 -1.632 RESID 23 (D): HA 4.654 4.654 4.410 0.244 RESID 23 (D): C 176.119 176.119 177.405 -1.286 RESID 23 (D): CA 53.903 53.903 56.961 -3.058 RESID 23 (D): CB 39.138 39.138 40.811 -1.673 RESID 23 (D): H 8.114 8.114 8.471 -0.357 RESID 24 (W): N 121.466 121.466 116.314 5.152 RESID 24 (W): HA 4.476 4.476 4.672 -0.196 RESID 24 (W): C 176.578 176.578 175.619 0.959 RESID 24 (W): CA 58.311 58.311 56.959 1.352 RESID 24 (W): CB 29.186 29.186 29.780 -0.594 RESID 24 (W): H 8.034 8.034 7.655 0.379 RESID 25 (K): N 119.430 119.430 120.299 -0.869 RESID 25 (K): HA 4.045 4.045 2.770 1.275 RESID 25 (K): C 176.798 176.798 174.261 2.537 RESID 25 (K): CA 57.761 57.761 56.614 1.147 RESID 25 (K): CB 32.409 32.409 31.873 0.536 RESID 25 (K): H 7.880 7.880 6.183 1.697 RESID 26 (S): N 113.780 113.780 117.836 -4.056 RESID 26 (S): HA 4.461 4.461 4.630 -0.169 RESID 26 (S): C 174.957 174.957 174.484 0.473 RESID 26 (S): CA 58.760 58.760 57.741 1.019 RESID 26 (S): CB 63.889 63.889 65.308 -1.419 RESID 26 (S): H 7.893 7.893 7.385 0.508 RESID 27 (S): N 116.730 116.730 120.059 -3.329 RESID 27 (S): HA 4.328 4.328 4.635 -0.307 RESID 27 (S): C 175.563 175.563 174.997 0.566 RESID 27 (S): CA 59.856 59.856 59.105 0.751 RESID 27 (S): CB 63.819 63.819 63.495 0.324 RESID 27 (S): H 8.137 8.137 8.904 -0.767 RESID 28 (G): N 110.734 110.734 108.053 2.681 RESID 28 (G): C 174.314 174.314 173.784 0.530 RESID 28 (G): CA 46.125 46.125 45.419 0.707 RESID 28 (G): H 8.477 8.477 8.025 0.452 RESID 29 (A): N 121.690 121.690 121.347 0.343 RESID 29 (A): HA 4.289 4.289 4.240 0.049 RESID 29 (A): C 177.330 177.330 177.664 -0.334 RESID 29 (A): CA 53.174 53.174 53.949 -0.775 RESID 29 (A): CB 19.884 19.884 16.589 3.295 RESID 29 (A): H 8.189 8.189 8.688 -0.499 RESID 30 (L): N 117.292 117.292 113.438 3.854 RESID 30 (L): HA 4.079 4.079 4.585 -0.506 RESID 30 (L): C 177.377 177.377 176.890 0.487 RESID 30 (L): CA 58.234 58.234 54.685 3.549 RESID 30 (L): CB 42.414 42.414 42.160 0.255 RESID 30 (L): H 7.873 7.873 8.073 -0.200 RESID 31 (I): N 116.517 116.517 120.817 -4.300 RESID 31 (I): HA 3.883 3.883 4.216 -0.333 RESID 31 (I): CA 66.266 66.266 65.171 1.095 RESID 31 (I): CB 34.756 34.756 35.269 -0.513 RESID 31 (I): H 8.262 8.262 8.289 -0.027 RESID 32 (P): HA 4.212 4.212 4.316 -0.104 RESID 32 (P): CA 65.993 65.993 65.255 0.738 RESID 32 (P): CB 30.992 30.992 30.618 0.374 RESID 33 (A): N 118.208 118.208 120.184 -1.976 RESID 33 (A): HA 4.066 4.066 4.442 -0.376 RESID 33 (A): C 178.814 178.814 178.807 0.007 RESID 33 (A): CA 55.689 55.689 53.319 2.370 RESID 33 (A): CB 18.379 18.379 19.651 -1.272 RESID 33 (A): H 7.613 7.613 7.241 0.372 RESID 34 (I): N 117.730 117.730 119.742 -2.012 RESID 34 (I): HA 3.665 3.665 3.651 0.014 RESID 34 (I): C 177.826 177.826 177.937 -0.111 RESID 34 (I): CA 65.154 65.154 65.262 -0.108 RESID 34 (I): CB 37.283 37.283 37.900 -0.617 RESID 34 (I): H 8.259 8.259 7.531 0.728 RESID 35 (Y): N 118.693 118.693 120.125 -1.432 RESID 35 (Y): HA 4.093 4.093 4.200 -0.107 RESID 35 (Y): C 177.885 177.885 177.600 0.285 RESID 35 (Y): CA 61.638 61.638 62.088 -0.450 RESID 35 (Y): CB 37.924 37.924 39.242 -1.318 RESID 35 (Y): H 8.347 8.347 8.118 0.229 RESID 36 (M): N 117.356 117.356 118.743 -1.387 RESID 36 (M): HA 4.220 4.220 4.241 -0.021 RESID 36 (M): C 177.903 177.903 178.103 -0.200 RESID 36 (M): CA 58.653 58.653 58.607 0.046 RESID 36 (M): CB 32.172 32.172 32.102 0.070 RESID 36 (M): H 8.252 8.252 8.065 0.187 RESID 37 (L): N 119.978 119.978 120.182 -0.204 RESID 37 (L): HA 4.028 4.028 4.054 -0.026 RESID 37 (L): C 178.393 178.393 178.908 -0.515 RESID 37 (L): CA 58.642 58.642 57.684 0.958 RESID 37 (L): CB 41.989 41.989 41.826 0.163 RESID 37 (L): H 8.301 8.301 8.138 0.163 RESID 38 (V): N 117.991 117.991 119.818 -1.827 RESID 38 (V): HA 3.502 3.502 3.507 -0.005 RESID 38 (V): C 177.962 177.962 177.988 -0.026 RESID 38 (V): CA 67.155 67.155 66.380 0.775 RESID 38 (V): CB 31.415 31.415 31.483 -0.068 RESID 38 (V): H 8.414 8.414 8.187 0.227 RESID 39 (F): N 119.830 119.830 119.233 0.597 RESID 39 (F): HA 4.178 4.178 4.225 -0.047 RESID 39 (F): C 178.233 178.233 175.396 2.837 RESID 39 (F): CA 61.503 61.503 60.654 0.849 RESID 39 (F): CB 39.058 39.058 39.210 -0.152 RESID 39 (F): H 8.337 8.337 7.539 0.798 RESID 40 (L): N 119.985 119.985 117.086 2.899 RESID 40 (L): HA 3.966 3.966 4.015 -0.049 RESID 40 (L): C 179.279 179.279 177.880 1.399 RESID 40 (L): CA 57.872 57.872 55.593 2.279 RESID 40 (L): CB 42.387 42.387 42.982 -0.595 RESID 40 (L): H 8.603 8.603 7.572 1.031 RESID 41 (L): N 118.649 118.649 118.321 0.328 RESID 41 (L): HA 4.044 4.044 4.400 -0.356 RESID 41 (L): C 178.670 178.670 178.717 -0.047 RESID 41 (L): CA 57.683 57.683 54.985 2.698 RESID 41 (L): CB 41.931 41.931 41.212 0.719 RESID 41 (L): H 8.486 8.486 8.438 0.048 RESID 42 (G): N 105.262 105.262 108.455 -3.193 RESID 42 (G): C 174.814 174.814 175.195 -0.381 RESID 42 (G): CA 46.405 46.405 47.223 -0.818 RESID 42 (G): H 8.289 8.289 8.215 0.074 RESID 43 (T): N 111.955 111.955 111.476 0.479 RESID 43 (T): HA 4.243 4.243 4.399 -0.156 RESID 43 (T): C 175.888 175.888 175.947 -0.059 RESID 43 (T): CA 63.505 63.505 63.156 0.349 RESID 43 (T): CB 69.598 69.598 68.967 0.631 RESID 43 (T): H 7.891 7.891 7.815 0.076 RESID 44 (T): N 111.997 111.997 118.508 -6.511 RESID 44 (T): HA 4.320 4.320 4.100 0.220 RESID 44 (T): C 175.543 175.543 175.991 -0.448 RESID 44 (T): CA 63.009 63.009 65.808 -2.799 RESID 44 (T): CB 69.881 69.881 68.563 1.318 RESID 44 (T): H 7.740 7.740 8.224 -0.484 RESID 45 (G): N 109.564 109.564 108.049 1.515 RESID 45 (G): C 174.928 174.928 173.293 1.635 RESID 45 (G): CA 46.420 46.420 44.743 1.677 RESID 45 (G): H 8.243 8.243 7.967 0.276 RESID 46 (N): N 117.851 117.851 117.426 0.425 RESID 46 (N): HA 4.717 4.717 4.696 0.021 RESID 46 (N): C 176.127 176.127 174.824 1.303 RESID 46 (N): CA 54.614 54.614 53.010 1.604 RESID 46 (N): CB 39.311 39.311 39.806 -0.495 RESID 46 (N): H 8.170 8.170 7.649 0.521 RESID 47 (G): N 108.287 108.287 110.763 -2.476 RESID 47 (G): C 174.612 174.612 173.464 1.148 RESID 47 (G): CA 47.241 47.241 45.225 2.016 RESID 47 (G): H 8.663 8.663 8.642 0.021 RESID 48 (L): N 120.479 120.479 119.335 1.144 RESID 48 (L): HA 4.268 4.268 4.920 -0.652 RESID 48 (L): C 179.407 179.407 177.258 2.149 RESID 48 (L): CA 57.592 57.592 55.396 2.196 RESID 48 (L): CB 41.738 41.738 43.267 -1.529 RESID 48 (L): H 8.149 8.149 7.639 0.510 RESID 49 (V): N 119.968 119.968 121.357 -1.389 RESID 49 (V): HA 3.816 3.816 4.064 -0.248 RESID 49 (V): C 177.444 177.444 176.176 1.268 RESID 49 (V): CA 65.943 65.943 64.541 1.401 RESID 49 (V): CB 31.678 31.678 31.671 0.007 RESID 49 (V): H 7.969 7.969 7.890 0.079 RESID 50 (L): N 119.329 119.329 113.793 5.536 RESID 50 (L): HA 4.012 4.012 4.738 -0.726 RESID 50 (L): C 178.085 178.085 176.049 2.036 RESID 50 (L): CA 57.917 57.917 55.324 2.593 RESID 50 (L): CB 41.706 41.706 42.127 -0.421 RESID 50 (L): H 7.814 7.814 7.705 0.109 RESID 51 (W): N 118.186 118.186 122.764 -4.578 RESID 51 (W): HA 4.489 4.489 4.816 -0.327 RESID 51 (W): C 177.377 177.377 177.394 -0.017 RESID 51 (W): CA 60.058 60.058 58.579 1.479 RESID 51 (W): CB 29.781 29.781 30.019 -0.238 RESID 51 (W): H 8.125 8.125 7.658 0.467 RESID 52 (T): N 113.180 113.180 115.966 -2.786 RESID 52 (T): HA 3.787 3.787 3.248 0.539 RESID 52 (T): C 176.309 176.309 176.395 -0.086 RESID 52 (T): CA 66.473 66.473 64.531 1.942 RESID 52 (T): CB 68.865 68.865 67.612 1.253 RESID 52 (T): H 8.079 8.079 7.700 0.379 RESID 53 (V): N 119.953 119.953 121.188 -1.235 RESID 53 (V): HA 3.648 3.648 3.671 -0.024 RESID 53 (V): C 177.252 177.252 177.068 0.184 RESID 53 (V): CA 66.086 66.086 66.150 -0.064 RESID 53 (V): CB 31.704 31.704 31.332 0.372 RESID 53 (V): H 7.913 7.913 7.778 0.135 RESID 54 (F): N 118.204 118.204 119.676 -1.472 RESID 54 (F): HA 4.247 4.247 4.033 0.214 RESID 54 (F): C 177.144 177.144 177.751 -0.607 RESID 54 (F): CA 60.454 60.454 62.068 -1.614 RESID 54 (F): CB 39.116 39.116 39.086 0.031 RESID 54 (F): H 8.030 8.030 7.680 0.350 RESID 55 (R): N 117.725 117.725 117.337 0.388 RESID 55 (R): HA 3.884 3.884 4.091 -0.207 RESID 55 (R): C 177.443 177.443 178.062 -0.619 RESID 55 (R): CA 57.554 57.554 58.615 -1.062 RESID 55 (R): CB 29.807 29.807 29.990 -0.183 RESID 55 (R): H 8.034 8.034 7.774 0.260 RESID 56 (K): N 118.622 118.622 120.325 -1.703 RESID 56 (K): HA 4.164 4.164 3.942 0.222 RESID 56 (K): C 177.418 177.418 178.590 -1.172 RESID 56 (K): CA 57.517 57.517 58.921 -1.404 RESID 56 (K): CB 32.808 32.808 32.223 0.585 RESID 56 (K): H 7.804 7.804 7.864 -0.060 RESID 57 (K): N 118.937 118.937 117.970 0.967 RESID 57 (K): HA 4.258 4.258 3.981 0.277 RESID 57 (K): C 177.029 177.029 178.159 -1.130 RESID 57 (K): CA 56.610 56.610 58.738 -2.128 RESID 57 (K): CB 32.878 32.878 32.469 0.409 RESID 57 (K): H 7.974 7.974 8.020 -0.046 RESID 58 (G): N 107.785 107.785 107.316 0.469 RESID 58 (G): C 173.543 173.543 174.408 -0.865 RESID 58 (G): CA 45.473 45.473 46.469 -0.996 RESID 58 (G): H 8.136 8.136 7.955 0.181 RESID 59 (H): N 117.024 117.024 117.623 -0.599 RESID 59 (H): HA 4.622 4.622 4.764 -0.142 RESID 59 (H): C 174.183 174.183 173.581 0.602 RESID 59 (H): CA 55.281 55.281 53.810 1.471 RESID 59 (H): CB 29.081 29.081 30.658 -1.577 RESID 59 (H): H 8.163 8.163 8.608 -0.445 RESID 60 (H): N 118.841 118.841 119.922 -1.081 RESID 60 (H): HA 4.630 4.630 4.175 0.455 RESID 60 (H): C 174.157 174.157 175.393 -1.236 RESID 60 (H): CA 55.340 55.340 57.377 -2.037 RESID 60 (H): CB 29.104 29.104 29.657 -0.552 RESID 60 (H): H 8.507 8.507 8.376 0.131 RESID 61 (H): N 119.636 119.636 126.672 -7.036 RESID 61 (H): HA 4.654 4.654 4.085 0.569 RESID 61 (H): C 174.095 174.095 175.960 -1.865 RESID 61 (H): CA 55.329 55.329 58.581 -3.252 RESID 61 (H): CB 29.234 29.234 30.280 -1.046 RESID 61 (H): H 8.613 8.613 8.549 0.064 RESID 62 (H): N 120.286 120.286 117.270 3.016 RESID 62 (H): HA 4.660 4.660 4.123 0.537 RESID 62 (H): C 173.928 173.928 174.053 -0.125 RESID 62 (H): CA 55.356 55.356 57.363 -2.007 RESID 62 (H): CB 29.329 29.329 29.476 -0.147 RESID 62 (H): H 8.680 8.680 8.154 0.526 RESID 63 (H): N 120.408 120.408 113.196 7.212 RESID 63 (H): HA 4.649 4.649 4.531 0.118 RESID 63 (H): C 173.437 173.437 174.038 -0.601 RESID 63 (H): CA 55.564 55.564 55.421 0.143 RESID 63 (H): CB 29.483 29.483 29.447 0.036 RESID 63 (H): H 8.541 8.541 8.290 0.251 N HA C CA CB H RESID 3 (E): 2.538 0.200 -0.707 -1.299 -0.445 0.362 RESID 4 (G): -2.938 ----- -0.163 0.672 ----- -0.137 RESID 5 (G): 0.039 ----- -0.344 -0.463 ----- 0.139 RESID 6 (D): -3.213 0.405 0.923 -1.332 -0.864 -0.381 RESID 7 (F): 2.898 -0.209 0.935 0.089 -2.429 0.711 RESID 8 (D): -0.787 -0.351 1.682 0.114 -5.110 0.526 RESID 9 (N): -1.141 0.339 -0.526 1.285 -1.687 -0.402 RESID 10 (Y): 1.338 0.156 -0.597 -1.168 2.380 -0.119 RESID 11 (Y): -2.689 0.188 0.093 0.117 0.426 -0.105 RESID 12 (G): -1.479 ----- -0.452 -0.125 ----- -0.524 RESID 13 (A): 1.767 0.104 -0.990 0.279 -0.282 -0.183 RESID 14 (D): -1.640 0.384 -2.294 -2.842 -0.781 -0.357 RESID 15 (N): 2.752 0.178 -0.819 -1.937 0.464 -0.134 RESID 16 (Q): 2.425 -0.172 1.309 1.416 0.425 0.399 RESID 17 (S): -0.839 -0.228 0.641 2.611 -1.317 0.099 RESID 18 (E): 0.075 0.064 0.551 -1.342 0.636 -0.449 RESID 19 (C): -4.079 -0.200 -0.118 -0.331 -1.503 -0.698 RESID 20 (E): 3.989 -0.282 -0.423 0.507 -2.649 -0.195 RESID 21 (Y): -0.660 -0.545 0.642 -1.627 -0.288 -0.191 RESID 22 (T): 4.404 0.105 -0.049 1.085 0.003 0.091 RESID 23 (D): -1.632 0.244 -1.286 -3.058 -1.673 -0.357 RESID 24 (W): 5.152 -0.196 0.959 1.352 -0.594 0.379 RESID 25 (K): -0.869 1.275 2.537 1.147 0.536 1.697 RESID 26 (S): -4.056 -0.169 0.473 1.019 -1.419 0.508 RESID 27 (S): -3.329 -0.307 0.566 0.751 0.324 -0.767 RESID 28 (G): 2.681 ----- 0.530 0.707 ----- 0.452 RESID 29 (A): 0.343 0.049 -0.334 -0.775 3.295 -0.499 RESID 30 (L): 3.854 -0.506 0.487 3.549 0.255 -0.200 RESID 31 (I): -4.300 -0.333 ----- 1.095 -0.513 -0.027 RESID 32 (P): ----- -0.104 ----- 0.738 0.374 ----- RESID 33 (A): -1.976 -0.376 0.007 2.370 -1.272 0.372 RESID 34 (I): -2.012 0.014 -0.111 -0.108 -0.617 0.728 RESID 35 (Y): -1.432 -0.107 0.285 -0.450 -1.318 0.229 RESID 36 (M): -1.387 -0.021 -0.200 0.046 0.070 0.187 RESID 37 (L): -0.204 -0.026 -0.515 0.958 0.163 0.163 RESID 38 (V): -1.827 -0.005 -0.026 0.775 -0.068 0.227 RESID 39 (F): 0.597 -0.047 2.837 0.849 -0.152 0.798 RESID 40 (L): 2.899 -0.049 1.399 2.279 -0.595 1.031 RESID 41 (L): 0.328 -0.356 -0.047 2.698 0.719 0.048 RESID 42 (G): -3.193 ----- -0.381 -0.818 ----- 0.074 RESID 43 (T): 0.479 -0.156 -0.059 0.349 0.631 0.076 RESID 44 (T): -6.511 0.220 -0.448 -2.799 1.318 -0.484 RESID 45 (G): 1.515 ----- 1.635 1.677 ----- 0.276 RESID 46 (N): 0.425 0.021 1.303 1.604 -0.495 0.521 RESID 47 (G): -2.476 ----- 1.148 2.016 ----- 0.021 RESID 48 (L): 1.144 -0.652 2.149 2.196 -1.529 0.510 RESID 49 (V): -1.389 -0.248 1.268 1.401 0.007 0.079 RESID 50 (L): 5.536 -0.726 2.036 2.593 -0.421 0.109 RESID 51 (W): -4.578 -0.327 -0.017 1.479 -0.238 0.467 RESID 52 (T): -2.786 0.539 -0.086 1.942 1.253 0.379 RESID 53 (V): -1.235 -0.024 0.184 -0.064 0.372 0.135 RESID 54 (F): -1.472 0.214 -0.607 -1.614 0.031 0.350 RESID 55 (R): 0.388 -0.207 -0.619 -1.062 -0.183 0.260 RESID 56 (K): -1.703 0.222 -1.172 -1.404 0.585 -0.060 RESID 57 (K): 0.967 0.277 -1.130 -2.128 0.409 -0.046 RESID 58 (G): 0.469 ----- -0.865 -0.996 ----- 0.181 RESID 59 (H): -0.599 -0.142 0.602 1.471 -1.577 -0.445 RESID 60 (H): -1.081 0.455 -1.236 -2.037 -0.552 0.131 RESID 61 (H): -7.036 0.569 -1.865 -3.252 -1.046 0.064 RESID 62 (H): 3.016 0.537 -0.125 -2.007 -0.147 0.526 RESID 63 (H): 7.212 0.118 -0.601 0.143 0.036 0.251 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 61 Average Difference: 0.222 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 67 Average Difference: -0.021 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 60 Average Difference: -0.134 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 62 Average Difference: -0.156 +/- 1.582 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 54 Average Difference: 0.295 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 61 Average Difference: -0.116 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.614 2.818 RESID 2 (E): HA 4.409 4.409 4.046 0.363 RESID 2 (E): C 175.510 175.510 175.574 -0.064 RESID 2 (E): CA 56.216 56.216 56.617 -0.401 RESID 2 (E): CB 29.538 29.538 28.985 0.553 RESID 2 (E): H 8.824 8.824 8.571 0.253 RESID 3 (E): N 121.813 121.813 117.927 3.886 RESID 3 (E): HA 4.378 4.378 4.136 0.242 RESID 3 (E): C 176.299 176.299 177.145 -0.846 RESID 3 (E): CA 56.292 56.292 57.409 -1.117 RESID 3 (E): CB 29.452 29.452 30.202 -0.750 RESID 3 (E): H 8.546 8.546 8.279 0.267 RESID 4 (G): N 109.619 109.619 111.718 -2.099 RESID 4 (G): C 174.449 174.449 173.510 0.939 RESID 4 (G): CA 45.530 45.530 45.509 0.021 RESID 4 (G): H 8.463 8.463 8.652 -0.189 RESID 5 (G): N 108.241 108.241 108.313 -0.072 RESID 5 (G): C 173.965 173.965 172.140 1.825 RESID 5 (G): CA 45.452 45.452 45.169 0.283 RESID 5 (G): H 8.220 8.220 7.722 0.498 RESID 6 (D): N 119.184 119.184 121.449 -2.265 RESID 6 (D): HA 4.598 4.598 4.418 0.180 RESID 6 (D): C 175.801 175.801 174.768 1.033 RESID 6 (D): CA 53.912 53.912 55.186 -1.274 RESID 6 (D): CB 39.335 39.335 39.601 -0.266 RESID 6 (D): H 8.329 8.329 8.328 0.001 RESID 7 (F): N 119.589 119.589 120.004 -0.415 RESID 7 (F): HA 4.480 4.480 4.641 -0.161 RESID 7 (F): C 175.881 175.881 174.944 0.937 RESID 7 (F): CA 58.821 58.821 57.868 0.953 RESID 7 (F): CB 39.082 39.082 40.008 -0.926 RESID 7 (F): H 8.342 8.342 7.993 0.349 RESID 8 (D): N 118.430 118.430 122.052 -3.622 RESID 8 (D): HA 4.456 4.456 4.370 0.086 RESID 8 (D): C 175.642 175.642 174.680 0.962 RESID 8 (D): CA 54.603 54.603 55.048 -0.445 RESID 8 (D): CB 38.584 38.584 40.138 -1.554 RESID 8 (D): H 8.223 8.223 8.541 -0.318 RESID 9 (N): N 117.097 117.097 114.559 2.538 RESID 9 (N): HA 4.559 4.559 4.464 0.095 RESID 9 (N): C 175.264 175.264 175.533 -0.269 RESID 9 (N): CA 53.844 53.844 52.081 1.763 RESID 9 (N): CB 38.715 38.715 38.823 -0.108 RESID 9 (N): H 8.069 8.069 8.110 -0.041 RESID 10 (Y): N 119.007 119.007 117.588 1.419 RESID 10 (Y): HA 4.349 4.349 3.969 0.380 RESID 10 (Y): C 175.387 175.387 176.952 -1.565 RESID 10 (Y): CA 59.194 59.194 61.142 -1.948 RESID 10 (Y): CB 38.828 38.828 36.498 2.330 RESID 10 (Y): H 7.901 7.901 7.946 -0.045 RESID 11 (Y): N 117.992 117.992 117.883 0.109 RESID 11 (Y): HA 4.443 4.443 4.146 0.297 RESID 11 (Y): C 175.765 175.765 177.634 -1.869 RESID 11 (Y): CA 58.372 58.372 60.585 -2.213 RESID 11 (Y): CB 38.794 38.794 37.285 1.509 RESID 11 (Y): H 7.885 7.885 9.115 -1.230 RESID 12 (G): N 108.601 108.601 108.794 -0.193 RESID 12 (G): C 173.934 173.934 173.597 0.337 RESID 12 (G): CA 45.489 45.489 45.263 0.226 RESID 12 (G): H 7.861 7.861 8.575 -0.714 RESID 13 (A): N 122.926 122.926 124.192 -1.266 RESID 13 (A): HA 4.279 4.279 4.294 -0.015 RESID 13 (A): C 177.457 177.457 178.769 -1.312 RESID 13 (A): CA 52.782 52.782 52.657 0.125 RESID 13 (A): CB 19.447 19.447 19.820 -0.373 RESID 13 (A): H 7.985 7.985 7.898 0.087 RESID 14 (D): N 117.380 117.380 119.159 -1.779 RESID 14 (D): HA 4.640 4.640 4.351 0.289 RESID 14 (D): C 175.428 175.428 178.089 -2.661 RESID 14 (D): CA 53.672 53.672 56.842 -3.170 RESID 14 (D): CB 39.365 39.365 39.900 -0.535 RESID 14 (D): H 8.330 8.330 8.651 -0.321 RESID 15 (N): N 118.465 118.465 117.126 1.339 RESID 15 (N): HA 4.639 4.639 4.487 0.152 RESID 15 (N): C 175.467 175.467 175.720 -0.253 RESID 15 (N): CA 53.657 53.657 55.543 -1.886 RESID 15 (N): CB 38.968 38.968 38.867 0.101 RESID 15 (N): H 8.207 8.207 8.071 0.136 RESID 16 (Q): N 119.741 119.741 117.218 2.523 RESID 16 (Q): HA 4.315 4.315 4.518 -0.203 RESID 16 (Q): C 176.350 176.350 175.035 1.315 RESID 16 (Q): CA 56.640 56.640 55.428 1.212 RESID 16 (Q): CB 29.096 29.096 28.711 0.385 RESID 16 (Q): H 8.292 8.292 7.837 0.455 RESID 17 (S): N 115.772 115.772 115.497 0.275 RESID 17 (S): HA 4.390 4.390 4.668 -0.278 RESID 17 (S): C 174.799 174.799 172.974 1.825 RESID 17 (S): CA 59.165 59.165 56.721 2.444 RESID 17 (S): CB 63.651 63.651 65.021 -1.370 RESID 17 (S): H 8.224 8.224 7.695 0.529 RESID 18 (E): N 121.211 121.211 122.737 -1.526 RESID 18 (E): HA 4.318 4.318 4.162 0.156 RESID 18 (E): C 176.201 176.201 175.730 0.471 RESID 18 (E): CA 56.725 56.725 57.445 -0.720 RESID 18 (E): CB 28.965 28.965 28.844 0.121 RESID 18 (E): H 8.285 8.285 8.749 -0.464 RESID 19 (C): N 118.653 118.653 123.457 -4.804 RESID 19 (C): HA 4.423 4.423 4.549 -0.126 RESID 19 (C): C 174.698 174.698 174.573 0.125 RESID 19 (C): CA 59.075 59.075 59.539 -0.464 RESID 19 (C): CB 27.850 27.850 29.361 -1.511 RESID 19 (C): H 8.202 8.202 8.418 -0.216 RESID 20 (E): N 121.851 121.851 117.506 4.345 RESID 20 (E): HA 4.265 4.265 4.168 0.097 RESID 20 (E): C 176.100 176.100 174.728 1.372 RESID 20 (E): CA 56.822 56.822 55.839 0.983 RESID 20 (E): CB 28.976 28.976 29.182 -0.206 RESID 20 (E): H 8.349 8.349 8.259 0.090 RESID 21 (Y): N 118.491 118.491 118.755 -0.264 RESID 21 (Y): HA 4.418 4.418 5.049 -0.631 RESID 21 (Y): C 175.881 175.881 176.261 -0.380 RESID 21 (Y): CA 58.731 58.731 58.776 -0.045 RESID 21 (Y): CB 38.626 38.626 40.010 -1.384 RESID 21 (Y): H 7.974 7.974 8.306 -0.332 RESID 22 (T): N 112.161 112.161 113.320 -1.159 RESID 22 (T): HA 4.105 4.105 4.318 -0.213 RESID 22 (T): C 174.666 174.666 173.849 0.817 RESID 22 (T): CA 63.190 63.190 63.333 -0.143 RESID 22 (T): CB 69.306 69.306 69.153 0.153 RESID 22 (T): H 7.747 7.747 8.176 -0.429 RESID 23 (D): N 120.529 120.529 123.983 -3.454 RESID 23 (D): HA 4.654 4.654 4.761 -0.107 RESID 23 (D): C 176.119 176.119 176.501 -0.382 RESID 23 (D): CA 53.903 53.903 52.961 0.942 RESID 23 (D): CB 39.138 39.138 38.505 0.632 RESID 23 (D): H 8.114 8.114 8.845 -0.731 RESID 24 (W): N 121.466 121.466 119.005 2.461 RESID 24 (W): HA 4.476 4.476 4.650 -0.174 RESID 24 (W): C 176.578 176.578 175.092 1.486 RESID 24 (W): CA 58.311 58.311 57.823 0.488 RESID 24 (W): CB 29.186 29.186 29.209 -0.023 RESID 24 (W): H 8.034 8.034 7.590 0.444 RESID 25 (K): N 119.430 119.430 118.202 1.228 RESID 25 (K): HA 4.045 4.045 2.782 1.263 RESID 25 (K): C 176.798 176.798 174.592 2.206 RESID 25 (K): CA 57.761 57.761 56.299 1.462 RESID 25 (K): CB 32.409 32.409 31.373 1.036 RESID 25 (K): H 7.880 7.880 6.391 1.489 RESID 26 (S): N 113.780 113.780 110.813 2.967 RESID 26 (S): HA 4.461 4.461 4.492 -0.031 RESID 26 (S): C 174.957 174.957 174.564 0.393 RESID 26 (S): CA 58.760 58.760 58.399 0.361 RESID 26 (S): CB 63.889 63.889 63.005 0.884 RESID 26 (S): H 7.893 7.893 7.991 -0.098 RESID 27 (S): N 116.730 116.730 116.446 0.284 RESID 27 (S): HA 4.328 4.328 4.380 -0.052 RESID 27 (S): C 175.563 175.563 175.099 0.464 RESID 27 (S): CA 59.856 59.856 59.799 0.057 RESID 27 (S): CB 63.819 63.819 63.854 -0.035 RESID 27 (S): H 8.137 8.137 8.611 -0.474 RESID 28 (G): N 110.734 110.734 108.035 2.699 RESID 28 (G): C 174.314 174.314 173.602 0.712 RESID 28 (G): CA 46.125 46.125 45.051 1.073 RESID 28 (G): H 8.477 8.477 7.788 0.689 RESID 29 (A): N 121.690 121.690 120.933 0.757 RESID 29 (A): HA 4.289 4.289 4.045 0.244 RESID 29 (A): C 177.330 177.330 177.204 0.126 RESID 29 (A): CA 53.174 53.174 53.884 -0.710 RESID 29 (A): CB 19.884 19.884 18.025 1.859 RESID 29 (A): H 8.189 8.189 8.291 -0.102 RESID 30 (L): N 117.292 117.292 116.532 0.760 RESID 30 (L): HA 4.079 4.079 4.329 -0.250 RESID 30 (L): C 177.377 177.377 177.806 -0.429 RESID 30 (L): CA 58.234 58.234 56.544 1.690 RESID 30 (L): CB 42.414 42.414 42.701 -0.287 RESID 30 (L): H 7.873 7.873 7.875 -0.002 RESID 31 (I): N 116.517 116.517 121.450 -4.933 RESID 31 (I): HA 3.883 3.883 4.044 -0.161 RESID 31 (I): CA 66.266 66.266 65.075 1.191 RESID 31 (I): CB 34.756 34.756 35.581 -0.825 RESID 31 (I): H 8.262 8.262 8.472 -0.210 RESID 32 (P): HA 4.212 4.212 4.330 -0.118 RESID 32 (P): CA 65.993 65.993 65.995 -0.002 RESID 32 (P): CB 30.992 30.992 30.794 0.198 RESID 33 (A): N 118.208 118.208 121.083 -2.875 RESID 33 (A): HA 4.066 4.066 4.098 -0.032 RESID 33 (A): C 178.814 178.814 179.296 -0.482 RESID 33 (A): CA 55.689 55.689 54.905 0.784 RESID 33 (A): CB 18.379 18.379 18.471 -0.092 RESID 33 (A): H 7.613 7.613 7.195 0.418 RESID 34 (I): N 117.730 117.730 118.996 -1.266 RESID 34 (I): HA 3.665 3.665 3.689 -0.024 RESID 34 (I): C 177.826 177.826 177.193 0.633 RESID 34 (I): CA 65.154 65.154 64.648 0.506 RESID 34 (I): CB 37.283 37.283 37.923 -0.640 RESID 34 (I): H 8.259 8.259 7.364 0.895 RESID 35 (Y): N 118.693 118.693 117.742 0.951 RESID 35 (Y): HA 4.093 4.093 4.198 -0.105 RESID 35 (Y): C 177.885 177.885 176.619 1.266 RESID 35 (Y): CA 61.638 61.638 59.424 2.214 RESID 35 (Y): CB 37.924 37.924 39.329 -1.405 RESID 35 (Y): H 8.347 8.347 7.906 0.441 RESID 36 (M): N 117.356 117.356 119.808 -2.452 RESID 36 (M): HA 4.220 4.220 4.086 0.134 RESID 36 (M): C 177.903 177.903 177.122 0.781 RESID 36 (M): CA 58.653 58.653 58.578 0.076 RESID 36 (M): CB 32.172 32.172 33.099 -0.927 RESID 36 (M): H 8.252 8.252 7.947 0.305 RESID 37 (L): N 119.978 119.978 117.802 2.176 RESID 37 (L): HA 4.028 4.028 4.147 -0.119 RESID 37 (L): C 178.393 178.393 176.865 1.528 RESID 37 (L): CA 58.642 58.642 56.188 2.454 RESID 37 (L): CB 41.989 41.989 40.931 1.058 RESID 37 (L): H 8.301 8.301 7.905 0.396 RESID 38 (V): N 117.991 117.991 114.729 3.262 RESID 38 (V): HA 3.502 3.502 4.251 -0.749 RESID 38 (V): C 177.962 177.962 175.979 1.983 RESID 38 (V): CA 67.155 67.155 62.642 4.513 RESID 38 (V): CB 31.415 31.415 34.151 -2.736 RESID 38 (V): H 8.414 8.414 7.073 1.341 RESID 39 (F): N 119.830 119.830 122.409 -2.579 RESID 39 (F): HA 4.178 4.178 4.136 0.042 RESID 39 (F): C 178.233 178.233 175.978 2.255 RESID 39 (F): CA 61.503 61.503 60.877 0.626 RESID 39 (F): CB 39.058 39.058 39.168 -0.110 RESID 39 (F): H 8.337 8.337 7.362 0.975 RESID 40 (L): N 119.985 119.985 112.399 7.586 RESID 40 (L): HA 3.966 3.966 4.056 -0.090 RESID 40 (L): C 179.279 179.279 176.335 2.944 RESID 40 (L): CA 57.872 57.872 55.058 2.814 RESID 40 (L): CB 42.387 42.387 42.481 -0.094 RESID 40 (L): H 8.603 8.603 7.081 1.522 RESID 41 (L): N 118.649 118.649 120.252 -1.603 RESID 41 (L): HA 4.044 4.044 4.473 -0.429 RESID 41 (L): C 178.670 178.670 176.664 2.006 RESID 41 (L): CA 57.683 57.683 54.616 3.067 RESID 41 (L): CB 41.931 41.931 42.203 -0.272 RESID 41 (L): H 8.486 8.486 7.504 0.982 RESID 42 (G): N 105.262 105.262 109.080 -3.818 RESID 42 (G): C 174.814 174.814 174.407 0.407 RESID 42 (G): CA 46.405 46.405 45.934 0.471 RESID 42 (G): H 8.289 8.289 8.540 -0.251 RESID 43 (T): N 111.955 111.955 114.506 -2.551 RESID 43 (T): HA 4.243 4.243 4.519 -0.276 RESID 43 (T): C 175.888 175.888 175.339 0.549 RESID 43 (T): CA 63.505 63.505 62.406 1.099 RESID 43 (T): CB 69.598 69.598 70.045 -0.447 RESID 43 (T): H 7.891 7.891 7.929 -0.038 RESID 44 (T): N 111.997 111.997 117.489 -5.492 RESID 44 (T): HA 4.320 4.320 4.024 0.296 RESID 44 (T): C 175.543 175.543 176.254 -0.711 RESID 44 (T): CA 63.009 63.009 64.674 -1.665 RESID 44 (T): CB 69.881 69.881 68.825 1.056 RESID 44 (T): H 7.740 7.740 7.699 0.041 RESID 45 (G): N 109.564 109.564 109.156 0.408 RESID 45 (G): C 174.928 174.928 174.735 0.193 RESID 45 (G): CA 46.420 46.420 47.116 -0.696 RESID 45 (G): H 8.243 8.243 8.560 -0.317 RESID 46 (N): N 117.851 117.851 117.833 0.018 RESID 46 (N): HA 4.717 4.717 4.762 -0.045 RESID 46 (N): C 176.127 176.127 175.527 0.600 RESID 46 (N): CA 54.614 54.614 52.431 2.183 RESID 46 (N): CB 39.311 39.311 39.672 -0.361 RESID 46 (N): H 8.170 8.170 8.244 -0.074 RESID 47 (G): N 108.287 108.287 108.216 0.071 RESID 47 (G): C 174.612 174.612 174.257 0.355 RESID 47 (G): CA 47.241 47.241 46.463 0.778 RESID 47 (G): H 8.663 8.663 8.297 0.366 RESID 48 (L): N 120.479 120.479 118.740 1.739 RESID 48 (L): HA 4.268 4.268 4.781 -0.513 RESID 48 (L): C 179.407 179.407 177.952 1.455 RESID 48 (L): CA 57.592 57.592 55.397 2.195 RESID 48 (L): CB 41.738 41.738 43.086 -1.348 RESID 48 (L): H 8.149 8.149 7.712 0.437 RESID 49 (V): N 119.968 119.968 121.958 -1.990 RESID 49 (V): HA 3.816 3.816 4.065 -0.249 RESID 49 (V): C 177.444 177.444 176.358 1.086 RESID 49 (V): CA 65.943 65.943 64.982 0.961 RESID 49 (V): CB 31.678 31.678 31.363 0.315 RESID 49 (V): H 7.969 7.969 8.135 -0.166 RESID 50 (L): N 119.329 119.329 114.192 5.137 RESID 50 (L): HA 4.012 4.012 4.731 -0.719 RESID 50 (L): C 178.085 178.085 176.077 2.008 RESID 50 (L): CA 57.917 57.917 54.792 3.125 RESID 50 (L): CB 41.706 41.706 42.051 -0.345 RESID 50 (L): H 7.814 7.814 8.014 -0.200 RESID 51 (W): N 118.186 118.186 123.212 -5.026 RESID 51 (W): HA 4.489 4.489 4.857 -0.368 RESID 51 (W): C 177.377 177.377 177.131 0.246 RESID 51 (W): CA 60.058 60.058 59.596 0.462 RESID 51 (W): CB 29.781 29.781 30.553 -0.772 RESID 51 (W): H 8.125 8.125 7.720 0.405 RESID 52 (T): N 113.180 113.180 115.370 -2.190 RESID 52 (T): HA 3.787 3.787 3.208 0.579 RESID 52 (T): C 176.309 176.309 176.520 -0.211 RESID 52 (T): CA 66.473 66.473 64.562 1.911 RESID 52 (T): CB 68.865 68.865 67.588 1.277 RESID 52 (T): H 8.079 8.079 6.939 1.140 RESID 53 (V): N 119.953 119.953 121.049 -1.096 RESID 53 (V): HA 3.648 3.648 3.630 0.018 RESID 53 (V): C 177.252 177.252 176.193 1.059 RESID 53 (V): CA 66.086 66.086 65.506 0.580 RESID 53 (V): CB 31.704 31.704 31.987 -0.283 RESID 53 (V): H 7.913 7.913 7.903 0.010 RESID 54 (F): N 118.204 118.204 117.050 1.154 RESID 54 (F): HA 4.247 4.247 4.456 -0.209 RESID 54 (F): C 177.144 177.144 175.447 1.697 RESID 54 (F): CA 60.454 60.454 58.170 2.284 RESID 54 (F): CB 39.116 39.116 38.240 0.876 RESID 54 (F): H 8.030 8.030 7.530 0.500 RESID 55 (R): N 117.725 117.725 117.127 0.598 RESID 55 (R): HA 3.884 3.884 4.475 -0.591 RESID 55 (R): C 177.443 177.443 176.769 0.674 RESID 55 (R): CA 57.554 57.554 56.326 1.228 RESID 55 (R): CB 29.807 29.807 32.082 -2.275 RESID 55 (R): H 8.034 8.034 7.823 0.211 RESID 56 (K): N 118.622 118.622 121.482 -2.860 RESID 56 (K): HA 4.164 4.164 4.182 -0.018 RESID 56 (K): C 177.418 177.418 175.716 1.702 RESID 56 (K): CA 57.517 57.517 57.532 -0.015 RESID 56 (K): CB 32.808 32.808 31.914 0.894 RESID 56 (K): H 7.804 7.804 7.525 0.279 RESID 57 (K): N 118.937 118.937 115.364 3.573 RESID 57 (K): HA 4.258 4.258 4.701 -0.443 RESID 57 (K): C 177.029 177.029 176.768 0.261 RESID 57 (K): CA 56.610 56.610 55.644 0.966 RESID 57 (K): CB 32.878 32.878 31.228 1.650 RESID 57 (K): H 7.974 7.974 7.410 0.564 RESID 58 (G): N 107.785 107.785 109.168 -1.383 RESID 58 (G): C 173.543 173.543 175.054 -1.511 RESID 58 (G): CA 45.473 45.473 47.428 -1.955 RESID 58 (G): H 8.136 8.136 7.827 0.309 RESID 59 (H): N 117.024 117.024 114.442 2.582 RESID 59 (H): HA 4.622 4.622 4.741 -0.119 RESID 59 (H): C 174.183 174.183 174.453 -0.270 RESID 59 (H): CA 55.281 55.281 54.756 0.525 RESID 59 (H): CB 29.081 29.081 28.413 0.668 RESID 59 (H): H 8.163 8.163 8.265 -0.102 RESID 60 (H): N 118.841 118.841 118.939 -0.098 RESID 60 (H): HA 4.630 4.630 4.719 -0.089 RESID 60 (H): C 174.157 174.157 173.452 0.705 RESID 60 (H): CA 55.340 55.340 56.320 -0.980 RESID 60 (H): CB 29.104 29.104 31.111 -2.007 RESID 60 (H): H 8.507 8.507 8.040 0.467 RESID 61 (H): N 119.636 119.636 118.010 1.626 RESID 61 (H): HA 4.654 4.654 4.855 -0.201 RESID 61 (H): C 174.095 174.095 173.149 0.946 RESID 61 (H): CA 55.329 55.329 56.368 -1.040 RESID 61 (H): CB 29.234 29.234 30.559 -1.325 RESID 61 (H): H 8.613 8.613 7.824 0.789 RESID 62 (H): N 120.286 120.286 119.605 0.681 RESID 62 (H): HA 4.660 4.660 4.741 -0.081 RESID 62 (H): C 173.928 173.928 174.335 -0.407 RESID 62 (H): CA 55.356 55.356 56.722 -1.366 RESID 62 (H): CB 29.329 29.329 31.233 -1.904 RESID 62 (H): H 8.680 8.680 8.123 0.557 RESID 63 (H): N 120.408 120.408 119.740 0.668 RESID 63 (H): HA 4.649 4.649 4.761 -0.112 RESID 63 (H): C 173.437 173.437 174.725 -1.288 RESID 63 (H): CA 55.564 55.564 55.724 -0.160 RESID 63 (H): CB 29.483 29.483 28.540 0.943 RESID 63 (H): H 8.541 8.541 7.939 0.602 N HA C CA CB H RESID 3 (E): 3.886 0.242 -0.846 -1.117 -0.750 0.267 RESID 4 (G): -2.099 ----- 0.939 0.021 ----- -0.189 RESID 5 (G): -0.072 ----- 1.825 0.283 ----- 0.498 RESID 6 (D): -2.265 0.180 1.033 -1.274 -0.266 0.001 RESID 7 (F): -0.415 -0.161 0.937 0.953 -0.926 0.349 RESID 8 (D): -3.622 0.086 0.962 -0.445 -1.554 -0.318 RESID 9 (N): 2.538 0.095 -0.269 1.763 -0.108 -0.041 RESID 10 (Y): 1.419 0.380 -1.565 -1.948 2.330 -0.045 RESID 11 (Y): 0.109 0.297 -1.869 -2.213 1.509 -1.230 RESID 12 (G): -0.193 ----- 0.337 0.226 ----- -0.714 RESID 13 (A): -1.266 -0.015 -1.312 0.125 -0.373 0.087 RESID 14 (D): -1.779 0.289 -2.661 -3.170 -0.535 -0.321 RESID 15 (N): 1.339 0.152 -0.253 -1.886 0.101 0.136 RESID 16 (Q): 2.523 -0.203 1.315 1.212 0.385 0.455 RESID 17 (S): 0.275 -0.278 1.825 2.444 -1.370 0.529 RESID 18 (E): -1.526 0.156 0.471 -0.720 0.121 -0.464 RESID 19 (C): -4.804 -0.126 0.125 -0.464 -1.511 -0.216 RESID 20 (E): 4.345 0.097 1.372 0.983 -0.206 0.090 RESID 21 (Y): -0.264 -0.631 -0.380 -0.045 -1.384 -0.332 RESID 22 (T): -1.159 -0.213 0.817 -0.143 0.153 -0.429 RESID 23 (D): -3.454 -0.107 -0.382 0.942 0.632 -0.731 RESID 24 (W): 2.461 -0.174 1.486 0.488 -0.023 0.444 RESID 25 (K): 1.228 1.263 2.206 1.462 1.036 1.489 RESID 26 (S): 2.967 -0.031 0.393 0.361 0.884 -0.098 RESID 27 (S): 0.284 -0.052 0.464 0.057 -0.035 -0.474 RESID 28 (G): 2.699 ----- 0.712 1.073 ----- 0.689 RESID 29 (A): 0.757 0.244 0.126 -0.710 1.859 -0.102 RESID 30 (L): 0.760 -0.250 -0.429 1.690 -0.287 -0.002 RESID 31 (I): -4.933 -0.161 ----- 1.191 -0.825 -0.210 RESID 32 (P): ----- -0.118 ----- -0.002 0.198 ----- RESID 33 (A): -2.875 -0.032 -0.482 0.784 -0.092 0.418 RESID 34 (I): -1.266 -0.024 0.633 0.506 -0.640 0.895 RESID 35 (Y): 0.951 -0.105 1.266 2.214 -1.405 0.441 RESID 36 (M): -2.452 0.134 0.781 0.076 -0.927 0.305 RESID 37 (L): 2.176 -0.119 1.528 2.454 1.058 0.396 RESID 38 (V): 3.262 -0.749 1.983 4.513 -2.736 1.341 RESID 39 (F): -2.579 0.042 2.255 0.626 -0.110 0.975 RESID 40 (L): 7.586 -0.090 2.944 2.814 -0.094 1.522 RESID 41 (L): -1.603 -0.429 2.006 3.067 -0.272 0.982 RESID 42 (G): -3.818 ----- 0.407 0.471 ----- -0.251 RESID 43 (T): -2.551 -0.276 0.549 1.099 -0.447 -0.038 RESID 44 (T): -5.492 0.296 -0.711 -1.665 1.056 0.041 RESID 45 (G): 0.408 ----- 0.193 -0.696 ----- -0.317 RESID 46 (N): 0.018 -0.045 0.600 2.183 -0.361 -0.074 RESID 47 (G): 0.071 ----- 0.355 0.778 ----- 0.366 RESID 48 (L): 1.739 -0.513 1.455 2.195 -1.348 0.437 RESID 49 (V): -1.990 -0.249 1.086 0.961 0.315 -0.166 RESID 50 (L): 5.137 -0.719 2.008 3.125 -0.345 -0.200 RESID 51 (W): -5.026 -0.368 0.246 0.462 -0.772 0.405 RESID 52 (T): -2.190 0.579 -0.211 1.911 1.277 1.140 RESID 53 (V): -1.096 0.018 1.059 0.580 -0.283 0.010 RESID 54 (F): 1.154 -0.209 1.697 2.284 0.876 0.500 RESID 55 (R): 0.598 -0.591 0.674 1.228 -2.275 0.211 RESID 56 (K): -2.860 -0.018 1.702 -0.015 0.894 0.279 RESID 57 (K): 3.573 -0.443 0.261 0.966 1.650 0.564 RESID 58 (G): -1.383 ----- -1.511 -1.955 ----- 0.309 RESID 59 (H): 2.582 -0.119 -0.270 0.525 0.668 -0.102 RESID 60 (H): -0.098 -0.089 0.705 -0.980 -2.007 0.467 RESID 61 (H): 1.626 -0.201 0.946 -1.040 -1.325 0.789 RESID 62 (H): 0.681 -0.081 -0.407 -1.366 -1.904 0.557 RESID 63 (H): 0.668 -0.112 -1.288 -0.160 0.943 0.602 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 61 Average Difference: 0.041 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 67 Average Difference: 0.035 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 60 Average Difference: -0.496 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 62 Average Difference: -0.463 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 54 Average Difference: 0.167 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 61 Average Difference: -0.200 +/- 0.531 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.652 0.780 RESID 2 (E): HA 4.409 4.409 4.492 -0.083 RESID 2 (E): C 175.510 175.510 175.866 -0.356 RESID 2 (E): CA 56.216 56.216 56.188 0.028 RESID 2 (E): CB 29.538 29.538 29.872 -0.334 RESID 2 (E): H 8.824 8.824 8.644 0.180 RESID 3 (E): N 121.813 121.813 121.507 0.306 RESID 3 (E): HA 4.378 4.378 4.187 0.191 RESID 3 (E): C 176.299 176.299 177.173 -0.874 RESID 3 (E): CA 56.292 56.292 56.574 -0.282 RESID 3 (E): CB 29.452 29.452 30.241 -0.788 RESID 3 (E): H 8.546 8.546 8.446 0.100 RESID 4 (G): N 109.619 109.619 109.907 -0.288 RESID 4 (G): C 174.449 174.449 175.057 -0.608 RESID 4 (G): CA 45.530 45.530 44.980 0.550 RESID 4 (G): H 8.463 8.463 8.485 -0.022 RESID 5 (G): N 108.241 108.241 109.707 -1.466 RESID 5 (G): C 173.965 173.965 175.531 -1.566 RESID 5 (G): CA 45.452 45.452 45.802 -0.350 RESID 5 (G): H 8.220 8.220 8.020 0.200 RESID 6 (D): N 119.184 119.184 119.729 -0.545 RESID 6 (D): HA 4.598 4.598 4.552 0.046 RESID 6 (D): C 175.801 175.801 176.581 -0.780 RESID 6 (D): CA 53.912 53.912 54.413 -0.501 RESID 6 (D): CB 39.335 39.335 40.357 -1.022 RESID 6 (D): H 8.329 8.329 8.734 -0.405 RESID 7 (F): N 119.589 119.589 117.340 2.249 RESID 7 (F): HA 4.480 4.480 4.555 -0.075 RESID 7 (F): C 175.881 175.881 175.354 0.527 RESID 7 (F): CA 58.821 58.821 57.493 1.327 RESID 7 (F): CB 39.082 39.082 40.370 -1.288 RESID 7 (F): H 8.342 8.342 7.752 0.590 RESID 8 (D): N 118.430 118.430 122.192 -3.762 RESID 8 (D): HA 4.456 4.456 4.180 0.276 RESID 8 (D): C 175.642 175.642 175.201 0.441 RESID 8 (D): CA 54.603 54.603 54.625 -0.022 RESID 8 (D): CB 38.584 38.584 41.467 -2.883 RESID 8 (D): H 8.223 8.223 7.755 0.468 RESID 9 (N): N 117.097 117.097 120.821 -3.724 RESID 9 (N): HA 4.559 4.559 3.882 0.677 RESID 9 (N): C 175.264 175.264 175.125 0.139 RESID 9 (N): CA 53.844 53.844 52.745 1.099 RESID 9 (N): CB 38.715 38.715 38.029 0.686 RESID 9 (N): H 8.069 8.069 8.375 -0.306 RESID 10 (Y): N 119.007 119.007 116.121 2.886 RESID 10 (Y): HA 4.349 4.349 4.106 0.243 RESID 10 (Y): C 175.387 175.387 175.561 -0.174 RESID 10 (Y): CA 59.194 59.194 61.116 -1.922 RESID 10 (Y): CB 38.828 38.828 36.100 2.728 RESID 10 (Y): H 7.901 7.901 8.163 -0.262 RESID 11 (Y): N 117.992 117.992 118.680 -0.688 RESID 11 (Y): HA 4.443 4.443 4.183 0.260 RESID 11 (Y): C 175.765 175.765 176.459 -0.694 RESID 11 (Y): CA 58.372 58.372 59.428 -1.056 RESID 11 (Y): CB 38.794 38.794 37.765 1.029 RESID 11 (Y): H 7.885 7.885 7.944 -0.059 RESID 12 (G): N 108.601 108.601 107.157 1.444 RESID 12 (G): C 173.934 173.934 174.823 -0.889 RESID 12 (G): CA 45.489 45.489 46.168 -0.679 RESID 12 (G): H 7.861 7.861 8.670 -0.809 RESID 13 (A): N 122.926 122.926 121.887 1.039 RESID 13 (A): HA 4.279 4.279 3.886 0.393 RESID 13 (A): C 177.457 177.457 178.402 -0.945 RESID 13 (A): CA 52.782 52.782 54.370 -1.587 RESID 13 (A): CB 19.447 19.447 17.117 2.329 RESID 13 (A): H 7.985 7.985 8.421 -0.436 RESID 14 (D): N 117.380 117.380 120.010 -2.630 RESID 14 (D): HA 4.640 4.640 4.388 0.252 RESID 14 (D): C 175.428 175.428 177.916 -2.488 RESID 14 (D): CA 53.672 53.672 56.323 -2.651 RESID 14 (D): CB 39.365 39.365 40.107 -0.742 RESID 14 (D): H 8.330 8.330 8.527 -0.197 RESID 15 (N): N 118.465 118.465 116.573 1.892 RESID 15 (N): HA 4.639 4.639 4.395 0.244 RESID 15 (N): C 175.467 175.467 175.667 -0.200 RESID 15 (N): CA 53.657 53.657 55.675 -2.018 RESID 15 (N): CB 38.968 38.968 38.449 0.519 RESID 15 (N): H 8.207 8.207 8.613 -0.406 RESID 16 (Q): N 119.741 119.741 116.736 3.005 RESID 16 (Q): HA 4.315 4.315 4.484 -0.169 RESID 16 (Q): C 176.350 176.350 175.289 1.061 RESID 16 (Q): CA 56.640 56.640 55.633 1.007 RESID 16 (Q): CB 29.096 29.096 28.550 0.545 RESID 16 (Q): H 8.292 8.292 7.780 0.512 RESID 17 (S): N 115.772 115.772 116.632 -0.860 RESID 17 (S): HA 4.390 4.390 4.664 -0.274 RESID 17 (S): C 174.799 174.799 173.177 1.622 RESID 17 (S): CA 59.165 59.165 56.981 2.184 RESID 17 (S): CB 63.651 63.651 65.247 -1.596 RESID 17 (S): H 8.224 8.224 8.061 0.163 RESID 18 (E): N 121.211 121.211 123.234 -2.023 RESID 18 (E): HA 4.318 4.318 4.189 0.129 RESID 18 (E): C 176.201 176.201 176.273 -0.072 RESID 18 (E): CA 56.725 56.725 57.268 -0.543 RESID 18 (E): CB 28.965 28.965 28.247 0.718 RESID 18 (E): H 8.285 8.285 8.640 -0.355 RESID 19 (C): N 118.653 118.653 122.926 -4.273 RESID 19 (C): HA 4.423 4.423 4.577 -0.154 RESID 19 (C): C 174.698 174.698 174.884 -0.186 RESID 19 (C): CA 59.075 59.075 58.628 0.447 RESID 19 (C): CB 27.850 27.850 26.938 0.912 RESID 19 (C): H 8.202 8.202 8.590 -0.388 RESID 20 (E): N 121.851 121.851 118.148 3.703 RESID 20 (E): HA 4.265 4.265 4.043 0.222 RESID 20 (E): C 176.100 176.100 175.076 1.024 RESID 20 (E): CA 56.822 56.822 57.586 -0.764 RESID 20 (E): CB 28.976 28.976 26.982 1.994 RESID 20 (E): H 8.349 8.349 8.865 -0.516 RESID 21 (Y): N 118.491 118.491 115.319 3.172 RESID 21 (Y): HA 4.418 4.418 4.675 -0.257 RESID 21 (Y): C 175.881 175.881 176.223 -0.342 RESID 21 (Y): CA 58.731 58.731 58.994 -0.263 RESID 21 (Y): CB 38.626 38.626 39.120 -0.494 RESID 21 (Y): H 7.974 7.974 8.192 -0.218 RESID 22 (T): N 112.161 112.161 110.468 1.693 RESID 22 (T): HA 4.105 4.105 4.286 -0.181 RESID 22 (T): C 174.666 174.666 173.820 0.846 RESID 22 (T): CA 63.190 63.190 63.343 -0.152 RESID 22 (T): CB 69.306 69.306 69.717 -0.411 RESID 22 (T): H 7.747 7.747 7.966 -0.219 RESID 23 (D): N 120.529 120.529 124.256 -3.727 RESID 23 (D): HA 4.654 4.654 4.636 0.018 RESID 23 (D): C 176.119 176.119 175.834 0.285 RESID 23 (D): CA 53.903 53.903 54.840 -0.937 RESID 23 (D): CB 39.138 39.138 38.504 0.634 RESID 23 (D): H 8.114 8.114 8.661 -0.547 RESID 24 (W): N 121.466 121.466 121.675 -0.209 RESID 24 (W): HA 4.476 4.476 4.809 -0.333 RESID 24 (W): C 176.578 176.578 175.133 1.445 RESID 24 (W): CA 58.311 58.311 57.319 0.992 RESID 24 (W): CB 29.186 29.186 29.866 -0.680 RESID 24 (W): H 8.034 8.034 7.779 0.255 RESID 25 (K): N 119.430 119.430 123.337 -3.907 RESID 25 (K): HA 4.045 4.045 2.289 1.756 RESID 25 (K): C 176.798 176.798 175.657 1.141 RESID 25 (K): CA 57.761 57.761 56.377 1.384 RESID 25 (K): CB 32.409 32.409 31.740 0.669 RESID 25 (K): H 7.880 7.880 6.391 1.489 RESID 26 (S): N 113.780 113.780 119.252 -5.472 RESID 26 (S): HA 4.461 4.461 4.215 0.246 RESID 26 (S): C 174.957 174.957 175.242 -0.285 RESID 26 (S): CA 58.760 58.760 59.435 -0.675 RESID 26 (S): CB 63.889 63.889 63.495 0.394 RESID 26 (S): H 7.893 7.893 8.117 -0.224 RESID 27 (S): N 116.730 116.730 114.500 2.230 RESID 27 (S): HA 4.328 4.328 4.225 0.103 RESID 27 (S): C 175.563 175.563 173.655 1.908 RESID 27 (S): CA 59.856 59.856 59.709 0.147 RESID 27 (S): CB 63.819 63.819 62.568 1.252 RESID 27 (S): H 8.137 8.137 8.463 -0.326 RESID 28 (G): N 110.734 110.734 105.215 5.519 RESID 28 (G): C 174.314 174.314 173.510 0.804 RESID 28 (G): CA 46.125 46.125 45.167 0.958 RESID 28 (G): H 8.477 8.477 7.755 0.722 RESID 29 (A): N 121.690 121.690 123.000 -1.310 RESID 29 (A): HA 4.289 4.289 4.546 -0.257 RESID 29 (A): C 177.330 177.330 178.488 -1.158 RESID 29 (A): CA 53.174 53.174 53.663 -0.489 RESID 29 (A): CB 19.884 19.884 19.279 0.605 RESID 29 (A): H 8.189 8.189 8.028 0.161 RESID 30 (L): N 117.292 117.292 114.540 2.752 RESID 30 (L): HA 4.079 4.079 4.787 -0.708 RESID 30 (L): C 177.377 177.377 177.689 -0.312 RESID 30 (L): CA 58.234 58.234 56.087 2.147 RESID 30 (L): CB 42.414 42.414 42.327 0.087 RESID 30 (L): H 7.873 7.873 7.902 -0.029 RESID 31 (I): N 116.517 116.517 121.200 -4.683 RESID 31 (I): HA 3.883 3.883 4.017 -0.134 RESID 31 (I): CA 66.266 66.266 64.181 2.085 RESID 31 (I): CB 34.756 34.756 35.680 -0.924 RESID 31 (I): H 8.262 8.262 8.143 0.119 RESID 32 (P): HA 4.212 4.212 4.102 0.110 RESID 32 (P): CA 65.993 65.993 65.117 0.876 RESID 32 (P): CB 30.992 30.992 30.707 0.285 RESID 33 (A): N 118.208 118.208 121.041 -2.833 RESID 33 (A): HA 4.066 4.066 4.288 -0.222 RESID 33 (A): C 178.814 178.814 179.277 -0.463 RESID 33 (A): CA 55.689 55.689 54.032 1.657 RESID 33 (A): CB 18.379 18.379 18.954 -0.575 RESID 33 (A): H 7.613 7.613 7.131 0.482 RESID 34 (I): N 117.730 117.730 119.850 -2.120 RESID 34 (I): HA 3.665 3.665 3.575 0.090 RESID 34 (I): C 177.826 177.826 178.243 -0.417 RESID 34 (I): CA 65.154 65.154 65.478 -0.324 RESID 34 (I): CB 37.283 37.283 37.884 -0.601 RESID 34 (I): H 8.259 8.259 7.451 0.808 RESID 35 (Y): N 118.693 118.693 118.327 0.366 RESID 35 (Y): HA 4.093 4.093 4.098 -0.005 RESID 35 (Y): C 177.885 177.885 177.954 -0.069 RESID 35 (Y): CA 61.638 61.638 61.785 -0.146 RESID 35 (Y): CB 37.924 37.924 37.881 0.043 RESID 35 (Y): H 8.347 8.347 8.175 0.172 RESID 36 (M): N 117.356 117.356 117.412 -0.056 RESID 36 (M): HA 4.220 4.220 4.196 0.024 RESID 36 (M): C 177.903 177.903 177.893 0.010 RESID 36 (M): CA 58.653 58.653 58.531 0.122 RESID 36 (M): CB 32.172 32.172 32.324 -0.152 RESID 36 (M): H 8.252 8.252 7.864 0.388 RESID 37 (L): N 119.978 119.978 117.670 2.308 RESID 37 (L): HA 4.028 4.028 4.279 -0.251 RESID 37 (L): C 178.393 178.393 177.929 0.464 RESID 37 (L): CA 58.642 58.642 56.681 1.961 RESID 37 (L): CB 41.989 41.989 42.148 -0.159 RESID 37 (L): H 8.301 8.301 7.684 0.617 RESID 38 (V): N 117.991 117.991 116.851 1.140 RESID 38 (V): HA 3.502 3.502 3.991 -0.489 RESID 38 (V): C 177.962 177.962 176.415 1.547 RESID 38 (V): CA 67.155 67.155 64.510 2.645 RESID 38 (V): CB 31.415 31.415 31.626 -0.211 RESID 38 (V): H 8.414 8.414 8.114 0.300 RESID 39 (F): N 119.830 119.830 121.812 -1.982 RESID 39 (F): HA 4.178 4.178 4.408 -0.230 RESID 39 (F): C 178.233 178.233 175.795 2.438 RESID 39 (F): CA 61.503 61.503 61.291 0.212 RESID 39 (F): CB 39.058 39.058 40.541 -1.483 RESID 39 (F): H 8.337 8.337 7.527 0.810 RESID 40 (L): N 119.985 119.985 117.654 2.331 RESID 40 (L): HA 3.966 3.966 4.191 -0.225 RESID 40 (L): C 179.279 179.279 177.003 2.276 RESID 40 (L): CA 57.872 57.872 56.581 1.291 RESID 40 (L): CB 42.387 42.387 41.764 0.623 RESID 40 (L): H 8.603 8.603 7.717 0.886 RESID 41 (L): N 118.649 118.649 114.256 4.393 RESID 41 (L): HA 4.044 4.044 4.444 -0.400 RESID 41 (L): C 178.670 178.670 177.786 0.884 RESID 41 (L): CA 57.683 57.683 54.925 2.758 RESID 41 (L): CB 41.931 41.931 42.052 -0.121 RESID 41 (L): H 8.486 8.486 7.433 1.053 RESID 42 (G): N 105.262 105.262 107.634 -2.372 RESID 42 (G): C 174.814 174.814 175.072 -0.258 RESID 42 (G): CA 46.405 46.405 46.899 -0.494 RESID 42 (G): H 8.289 8.289 7.634 0.655 RESID 43 (T): N 111.955 111.955 114.799 -2.844 RESID 43 (T): HA 4.243 4.243 4.500 -0.257 RESID 43 (T): C 175.888 175.888 176.286 -0.398 RESID 43 (T): CA 63.505 63.505 63.217 0.289 RESID 43 (T): CB 69.598 69.598 69.086 0.512 RESID 43 (T): H 7.891 7.891 7.319 0.572 RESID 44 (T): N 111.997 111.997 119.698 -7.701 RESID 44 (T): HA 4.320 4.320 3.929 0.391 RESID 44 (T): C 175.543 175.543 175.957 -0.414 RESID 44 (T): CA 63.009 63.009 66.931 -3.922 RESID 44 (T): CB 69.881 69.881 68.651 1.230 RESID 44 (T): H 7.740 7.740 7.407 0.333 RESID 45 (G): N 109.564 109.564 107.005 2.559 RESID 45 (G): C 174.928 174.928 174.914 0.014 RESID 45 (G): CA 46.420 46.420 46.774 -0.354 RESID 45 (G): H 8.243 8.243 8.611 -0.368 RESID 46 (N): N 117.851 117.851 116.535 1.316 RESID 46 (N): HA 4.717 4.717 4.852 -0.135 RESID 46 (N): C 176.127 176.127 175.109 1.018 RESID 46 (N): CA 54.614 54.614 52.920 1.694 RESID 46 (N): CB 39.311 39.311 40.186 -0.875 RESID 46 (N): H 8.170 8.170 7.946 0.224 RESID 47 (G): N 108.287 108.287 107.822 0.465 RESID 47 (G): C 174.612 174.612 174.553 0.059 RESID 47 (G): CA 47.241 47.241 45.650 1.591 RESID 47 (G): H 8.663 8.663 7.988 0.675 RESID 48 (L): N 120.479 120.479 120.993 -0.514 RESID 48 (L): HA 4.268 4.268 4.601 -0.333 RESID 48 (L): C 179.407 179.407 177.362 2.045 RESID 48 (L): CA 57.592 57.592 55.821 1.771 RESID 48 (L): CB 41.738 41.738 43.177 -1.439 RESID 48 (L): H 8.149 8.149 7.351 0.798 RESID 49 (V): N 119.968 119.968 115.719 4.249 RESID 49 (V): HA 3.816 3.816 3.885 -0.069 RESID 49 (V): C 177.444 177.444 175.757 1.687 RESID 49 (V): CA 65.943 65.943 64.899 1.044 RESID 49 (V): CB 31.678 31.678 30.474 1.204 RESID 49 (V): H 7.969 7.969 7.958 0.011 RESID 50 (L): N 119.329 119.329 117.882 1.447 RESID 50 (L): HA 4.012 4.012 4.541 -0.529 RESID 50 (L): C 178.085 178.085 177.734 0.351 RESID 50 (L): CA 57.917 57.917 56.039 1.878 RESID 50 (L): CB 41.706 41.706 42.381 -0.675 RESID 50 (L): H 7.814 7.814 7.377 0.437 RESID 51 (W): N 118.186 118.186 121.286 -3.100 RESID 51 (W): HA 4.489 4.489 4.724 -0.235 RESID 51 (W): C 177.377 177.377 177.072 0.305 RESID 51 (W): CA 60.058 60.058 59.557 0.501 RESID 51 (W): CB 29.781 29.781 30.512 -0.731 RESID 51 (W): H 8.125 8.125 8.066 0.059 RESID 52 (T): N 113.180 113.180 116.519 -3.339 RESID 52 (T): HA 3.787 3.787 3.504 0.283 RESID 52 (T): C 176.309 176.309 176.367 -0.058 RESID 52 (T): CA 66.473 66.473 65.852 0.621 RESID 52 (T): CB 68.865 68.865 68.076 0.789 RESID 52 (T): H 8.079 8.079 8.271 -0.192 RESID 53 (V): N 119.953 119.953 121.657 -1.704 RESID 53 (V): HA 3.648 3.648 3.677 -0.029 RESID 53 (V): C 177.252 177.252 176.235 1.017 RESID 53 (V): CA 66.086 66.086 65.942 0.144 RESID 53 (V): CB 31.704 31.704 32.059 -0.355 RESID 53 (V): H 7.913 7.913 7.581 0.332 RESID 54 (F): N 118.204 118.204 115.834 2.370 RESID 54 (F): HA 4.247 4.247 4.481 -0.234 RESID 54 (F): C 177.144 177.144 175.334 1.810 RESID 54 (F): CA 60.454 60.454 58.136 2.318 RESID 54 (F): CB 39.116 39.116 38.316 0.799 RESID 54 (F): H 8.030 8.030 7.920 0.110 RESID 55 (R): N 117.725 117.725 117.307 0.418 RESID 55 (R): HA 3.884 3.884 4.509 -0.625 RESID 55 (R): C 177.443 177.443 176.456 0.987 RESID 55 (R): CA 57.554 57.554 56.385 1.169 RESID 55 (R): CB 29.807 29.807 32.018 -2.211 RESID 55 (R): H 8.034 8.034 8.365 -0.331 RESID 56 (K): N 118.622 118.622 118.874 -0.252 RESID 56 (K): HA 4.164 4.164 4.242 -0.078 RESID 56 (K): C 177.418 177.418 178.152 -0.734 RESID 56 (K): CA 57.517 57.517 57.571 -0.054 RESID 56 (K): CB 32.808 32.808 32.241 0.567 RESID 56 (K): H 7.804 7.804 7.688 0.116 RESID 57 (K): N 118.937 118.937 120.669 -1.732 RESID 57 (K): HA 4.258 4.258 4.074 0.184 RESID 57 (K): C 177.029 177.029 177.360 -0.331 RESID 57 (K): CA 56.610 56.610 57.626 -1.016 RESID 57 (K): CB 32.878 32.878 32.314 0.564 RESID 57 (K): H 7.974 7.974 7.636 0.338 RESID 58 (G): N 107.785 107.785 104.216 3.569 RESID 58 (G): C 173.543 173.543 173.594 -0.051 RESID 58 (G): CA 45.473 45.473 45.319 0.154 RESID 58 (G): H 8.136 8.136 8.435 -0.299 RESID 59 (H): N 117.024 117.024 116.867 0.157 RESID 59 (H): HA 4.622 4.622 4.679 -0.057 RESID 59 (H): C 174.183 174.183 173.628 0.555 RESID 59 (H): CA 55.281 55.281 54.311 0.970 RESID 59 (H): CB 29.081 29.081 29.780 -0.699 RESID 59 (H): H 8.163 8.163 7.935 0.228 RESID 60 (H): N 118.841 118.841 118.179 0.662 RESID 60 (H): HA 4.630 4.630 4.446 0.184 RESID 60 (H): C 174.157 174.157 174.426 -0.269 RESID 60 (H): CA 55.340 55.340 56.176 -0.836 RESID 60 (H): CB 29.104 29.104 30.383 -1.279 RESID 60 (H): H 8.507 8.507 8.020 0.487 RESID 61 (H): N 119.636 119.636 117.067 2.569 RESID 61 (H): HA 4.654 4.654 4.449 0.205 RESID 61 (H): C 174.095 174.095 176.303 -2.208 RESID 61 (H): CA 55.329 55.329 56.616 -1.287 RESID 61 (H): CB 29.234 29.234 30.590 -1.357 RESID 61 (H): H 8.613 8.613 8.076 0.537 RESID 62 (H): N 120.286 120.286 120.917 -0.631 RESID 62 (H): HA 4.660 4.660 4.323 0.337 RESID 62 (H): C 173.928 173.928 175.230 -1.302 RESID 62 (H): CA 55.356 55.356 57.550 -2.194 RESID 62 (H): CB 29.329 29.329 30.590 -1.261 RESID 62 (H): H 8.680 8.680 8.414 0.266 RESID 63 (H): N 120.408 120.408 117.401 3.007 RESID 63 (H): HA 4.649 4.649 4.480 0.169 RESID 63 (H): C 173.437 173.437 173.874 -0.437 RESID 63 (H): CA 55.564 55.564 55.523 0.041 RESID 63 (H): CB 29.483 29.483 28.752 0.731 RESID 63 (H): H 8.541 8.541 8.238 0.303 N HA C CA CB H RESID 3 (E): 0.306 0.191 -0.874 -0.282 -0.788 0.100 RESID 4 (G): -0.288 ----- -0.608 0.550 ----- -0.022 RESID 5 (G): -1.466 ----- -1.566 -0.350 ----- 0.200 RESID 6 (D): -0.545 0.046 -0.780 -0.501 -1.022 -0.405 RESID 7 (F): 2.249 -0.075 0.527 1.327 -1.288 0.590 RESID 8 (D): -3.762 0.276 0.441 -0.022 -2.883 0.468 RESID 9 (N): -3.724 0.677 0.139 1.099 0.686 -0.306 RESID 10 (Y): 2.886 0.243 -0.174 -1.922 2.728 -0.262 RESID 11 (Y): -0.688 0.260 -0.694 -1.056 1.029 -0.059 RESID 12 (G): 1.444 ----- -0.889 -0.679 ----- -0.809 RESID 13 (A): 1.039 0.393 -0.945 -1.587 2.329 -0.436 RESID 14 (D): -2.630 0.252 -2.488 -2.651 -0.742 -0.197 RESID 15 (N): 1.892 0.244 -0.200 -2.018 0.519 -0.406 RESID 16 (Q): 3.005 -0.169 1.061 1.007 0.545 0.512 RESID 17 (S): -0.860 -0.274 1.622 2.184 -1.596 0.163 RESID 18 (E): -2.023 0.129 -0.072 -0.543 0.718 -0.355 RESID 19 (C): -4.273 -0.154 -0.186 0.447 0.912 -0.388 RESID 20 (E): 3.703 0.222 1.024 -0.764 1.994 -0.516 RESID 21 (Y): 3.172 -0.257 -0.342 -0.263 -0.494 -0.218 RESID 22 (T): 1.693 -0.181 0.846 -0.152 -0.411 -0.219 RESID 23 (D): -3.727 0.018 0.285 -0.937 0.634 -0.547 RESID 24 (W): -0.209 -0.333 1.445 0.992 -0.680 0.255 RESID 25 (K): -3.907 1.756 1.141 1.384 0.669 1.489 RESID 26 (S): -5.472 0.246 -0.285 -0.675 0.394 -0.224 RESID 27 (S): 2.230 0.103 1.908 0.147 1.252 -0.326 RESID 28 (G): 5.519 ----- 0.804 0.958 ----- 0.722 RESID 29 (A): -1.310 -0.257 -1.158 -0.489 0.605 0.161 RESID 30 (L): 2.752 -0.708 -0.312 2.147 0.087 -0.029 RESID 31 (I): -4.683 -0.134 ----- 2.085 -0.924 0.119 RESID 32 (P): ----- 0.110 ----- 0.876 0.285 ----- RESID 33 (A): -2.833 -0.222 -0.463 1.657 -0.575 0.482 RESID 34 (I): -2.120 0.090 -0.417 -0.324 -0.601 0.808 RESID 35 (Y): 0.366 -0.005 -0.069 -0.146 0.043 0.172 RESID 36 (M): -0.056 0.024 0.010 0.122 -0.152 0.388 RESID 37 (L): 2.308 -0.251 0.464 1.961 -0.159 0.617 RESID 38 (V): 1.140 -0.489 1.547 2.645 -0.211 0.300 RESID 39 (F): -1.982 -0.230 2.438 0.212 -1.483 0.810 RESID 40 (L): 2.331 -0.225 2.276 1.291 0.623 0.886 RESID 41 (L): 4.393 -0.400 0.884 2.758 -0.121 1.053 RESID 42 (G): -2.372 ----- -0.258 -0.494 ----- 0.655 RESID 43 (T): -2.844 -0.257 -0.398 0.289 0.512 0.572 RESID 44 (T): -7.701 0.391 -0.414 -3.922 1.230 0.333 RESID 45 (G): 2.559 ----- 0.014 -0.354 ----- -0.368 RESID 46 (N): 1.316 -0.135 1.018 1.694 -0.875 0.224 RESID 47 (G): 0.465 ----- 0.059 1.591 ----- 0.675 RESID 48 (L): -0.514 -0.333 2.045 1.771 -1.439 0.798 RESID 49 (V): 4.249 -0.069 1.687 1.044 1.204 0.011 RESID 50 (L): 1.447 -0.529 0.351 1.878 -0.675 0.437 RESID 51 (W): -3.100 -0.235 0.305 0.501 -0.731 0.059 RESID 52 (T): -3.339 0.283 -0.058 0.621 0.789 -0.192 RESID 53 (V): -1.704 -0.029 1.017 0.144 -0.355 0.332 RESID 54 (F): 2.370 -0.234 1.810 2.318 0.799 0.110 RESID 55 (R): 0.418 -0.625 0.987 1.169 -2.211 -0.331 RESID 56 (K): -0.252 -0.078 -0.734 -0.054 0.567 0.116 RESID 57 (K): -1.732 0.184 -0.331 -1.016 0.564 0.338 RESID 58 (G): 3.569 ----- -0.051 0.154 ----- -0.299 RESID 59 (H): 0.157 -0.057 0.555 0.970 -0.699 0.228 RESID 60 (H): 0.662 0.184 -0.269 -0.836 -1.279 0.487 RESID 61 (H): 2.569 0.205 -2.208 -1.287 -1.357 0.537 RESID 62 (H): -0.631 0.337 -1.302 -2.194 -1.261 0.266 RESID 63 (H): 3.007 0.169 -0.437 0.041 0.731 0.303 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 61 Average Difference: 0.078 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 67 Average Difference: -0.009 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 60 Average Difference: -0.156 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 62 Average Difference: -0.235 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 54 Average Difference: 0.054 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 61 Average Difference: -0.165 +/- 0.452 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.648 1.784 RESID 2 (E): HA 4.409 4.409 4.582 -0.173 RESID 2 (E): C 175.510 175.510 175.395 0.115 RESID 2 (E): CA 56.216 56.216 56.732 -0.516 RESID 2 (E): CB 29.538 29.538 30.773 -1.235 RESID 2 (E): H 8.824 8.824 8.625 0.199 RESID 3 (E): N 121.813 121.813 120.157 1.656 RESID 3 (E): HA 4.378 4.378 4.178 0.200 RESID 3 (E): C 176.299 176.299 176.250 0.049 RESID 3 (E): CA 56.292 56.292 56.614 -0.322 RESID 3 (E): CB 29.452 29.452 30.009 -0.557 RESID 3 (E): H 8.546 8.546 8.454 0.092 RESID 4 (G): N 109.619 109.619 111.544 -1.925 RESID 4 (G): C 174.449 174.449 175.631 -1.182 RESID 4 (G): CA 45.530 45.530 44.650 0.880 RESID 4 (G): H 8.463 8.463 8.584 -0.121 RESID 5 (G): N 108.241 108.241 110.213 -1.972 RESID 5 (G): C 173.965 173.965 175.535 -1.570 RESID 5 (G): CA 45.452 45.452 46.034 -0.582 RESID 5 (G): H 8.220 8.220 7.966 0.254 RESID 6 (D): N 119.184 119.184 122.039 -2.855 RESID 6 (D): HA 4.598 4.598 3.713 0.885 RESID 6 (D): C 175.801 175.801 175.049 0.752 RESID 6 (D): CA 53.912 53.912 52.544 1.368 RESID 6 (D): CB 39.335 39.335 38.722 0.613 RESID 6 (D): H 8.329 8.329 8.319 0.010 RESID 7 (F): N 119.589 119.589 113.296 6.293 RESID 7 (F): HA 4.480 4.480 4.093 0.387 RESID 7 (F): C 175.881 175.881 174.796 1.085 RESID 7 (F): CA 58.821 58.821 57.439 1.382 RESID 7 (F): CB 39.082 39.082 35.811 3.271 RESID 7 (F): H 8.342 8.342 7.806 0.536 RESID 8 (D): N 118.430 118.430 118.386 0.044 RESID 8 (D): HA 4.456 4.456 4.338 0.118 RESID 8 (D): C 175.642 175.642 176.309 -0.667 RESID 8 (D): CA 54.603 54.603 54.904 -0.301 RESID 8 (D): CB 38.584 38.584 40.809 -2.224 RESID 8 (D): H 8.223 8.223 8.389 -0.166 RESID 9 (N): N 117.097 117.097 119.015 -1.918 RESID 9 (N): HA 4.559 4.559 4.356 0.203 RESID 9 (N): C 175.264 175.264 176.510 -1.246 RESID 9 (N): CA 53.844 53.844 55.046 -1.202 RESID 9 (N): CB 38.715 38.715 38.216 0.499 RESID 9 (N): H 8.069 8.069 8.507 -0.438 RESID 10 (Y): N 119.007 119.007 119.915 -0.908 RESID 10 (Y): HA 4.349 4.349 4.176 0.173 RESID 10 (Y): C 175.387 175.387 177.051 -1.664 RESID 10 (Y): CA 59.194 59.194 60.522 -1.328 RESID 10 (Y): CB 38.828 38.828 38.530 0.298 RESID 10 (Y): H 7.901 7.901 7.880 0.021 RESID 11 (Y): N 117.992 117.992 117.936 0.056 RESID 11 (Y): HA 4.443 4.443 4.146 0.297 RESID 11 (Y): C 175.765 175.765 177.278 -1.513 RESID 11 (Y): CA 58.372 58.372 60.171 -1.799 RESID 11 (Y): CB 38.794 38.794 37.058 1.736 RESID 11 (Y): H 7.885 7.885 8.835 -0.950 RESID 12 (G): N 108.601 108.601 107.267 1.334 RESID 12 (G): C 173.934 173.934 174.722 -0.788 RESID 12 (G): CA 45.489 45.489 45.432 0.057 RESID 12 (G): H 7.861 7.861 8.700 -0.839 RESID 13 (A): N 122.926 122.926 123.723 -0.797 RESID 13 (A): HA 4.279 4.279 3.946 0.333 RESID 13 (A): C 177.457 177.457 178.580 -1.123 RESID 13 (A): CA 52.782 52.782 54.401 -1.619 RESID 13 (A): CB 19.447 19.447 17.296 2.151 RESID 13 (A): H 7.985 7.985 8.026 -0.041 RESID 14 (D): N 117.380 117.380 119.991 -2.611 RESID 14 (D): HA 4.640 4.640 4.401 0.239 RESID 14 (D): C 175.428 175.428 177.669 -2.241 RESID 14 (D): CA 53.672 53.672 56.493 -2.821 RESID 14 (D): CB 39.365 39.365 40.213 -0.848 RESID 14 (D): H 8.330 8.330 8.473 -0.143 RESID 15 (N): N 118.465 118.465 116.324 2.141 RESID 15 (N): HA 4.639 4.639 4.592 0.047 RESID 15 (N): C 175.467 175.467 174.871 0.596 RESID 15 (N): CA 53.657 53.657 54.363 -0.706 RESID 15 (N): CB 38.968 38.968 38.408 0.560 RESID 15 (N): H 8.207 8.207 8.386 -0.179 RESID 16 (Q): N 119.741 119.741 117.895 1.846 RESID 16 (Q): HA 4.315 4.315 4.322 -0.007 RESID 16 (Q): C 176.350 176.350 174.001 2.349 RESID 16 (Q): CA 56.640 56.640 54.633 2.007 RESID 16 (Q): CB 29.096 29.096 29.634 -0.538 RESID 16 (Q): H 8.292 8.292 7.756 0.536 RESID 17 (S): N 115.772 115.772 116.936 -1.164 RESID 17 (S): HA 4.390 4.390 4.595 -0.205 RESID 17 (S): C 174.799 174.799 174.083 0.716 RESID 17 (S): CA 59.165 59.165 58.127 1.038 RESID 17 (S): CB 63.651 63.651 63.365 0.286 RESID 17 (S): H 8.224 8.224 7.863 0.361 RESID 18 (E): N 121.211 121.211 121.325 -0.114 RESID 18 (E): HA 4.318 4.318 4.187 0.131 RESID 18 (E): C 176.201 176.201 175.867 0.334 RESID 18 (E): CA 56.725 56.725 57.400 -0.675 RESID 18 (E): CB 28.965 28.965 29.463 -0.498 RESID 18 (E): H 8.285 8.285 9.130 -0.845 RESID 19 (C): N 118.653 118.653 120.254 -1.601 RESID 19 (C): HA 4.423 4.423 4.456 -0.033 RESID 19 (C): C 174.698 174.698 174.534 0.164 RESID 19 (C): CA 59.075 59.075 59.146 -0.071 RESID 19 (C): CB 27.850 27.850 25.015 2.835 RESID 19 (C): H 8.202 8.202 8.470 -0.268 RESID 20 (E): N 121.851 121.851 120.336 1.515 RESID 20 (E): HA 4.265 4.265 4.543 -0.278 RESID 20 (E): C 176.100 176.100 174.935 1.165 RESID 20 (E): CA 56.822 56.822 58.181 -1.359 RESID 20 (E): CB 28.976 28.976 27.584 1.393 RESID 20 (E): H 8.349 8.349 8.214 0.135 RESID 21 (Y): N 118.491 118.491 113.042 5.449 RESID 21 (Y): HA 4.418 4.418 4.584 -0.166 RESID 21 (Y): C 175.881 175.881 173.511 2.370 RESID 21 (Y): CA 58.731 58.731 56.188 2.543 RESID 21 (Y): CB 38.626 38.626 38.866 -0.240 RESID 21 (Y): H 7.974 7.974 8.361 -0.387 RESID 22 (T): N 112.161 112.161 113.175 -1.014 RESID 22 (T): HA 4.105 4.105 3.961 0.144 RESID 22 (T): C 174.666 174.666 174.386 0.280 RESID 22 (T): CA 63.190 63.190 62.035 1.155 RESID 22 (T): CB 69.306 69.306 69.398 -0.092 RESID 22 (T): H 7.747 7.747 7.413 0.334 RESID 23 (D): N 120.529 120.529 119.820 0.709 RESID 23 (D): HA 4.654 4.654 4.576 0.078 RESID 23 (D): C 176.119 176.119 176.761 -0.642 RESID 23 (D): CA 53.903 53.903 56.347 -2.445 RESID 23 (D): CB 39.138 39.138 41.067 -1.929 RESID 23 (D): H 8.114 8.114 8.392 -0.278 RESID 24 (W): N 121.466 121.466 115.030 6.436 RESID 24 (W): HA 4.476 4.476 4.641 -0.165 RESID 24 (W): C 176.578 176.578 175.076 1.502 RESID 24 (W): CA 58.311 58.311 57.474 0.837 RESID 24 (W): CB 29.186 29.186 29.274 -0.088 RESID 24 (W): H 8.034 8.034 7.074 0.960 RESID 25 (K): N 119.430 119.430 121.223 -1.793 RESID 25 (K): HA 4.045 4.045 3.355 0.690 RESID 25 (K): C 176.798 176.798 174.933 1.865 RESID 25 (K): CA 57.761 57.761 56.840 0.921 RESID 25 (K): CB 32.409 32.409 31.380 1.029 RESID 25 (K): H 7.880 7.880 6.684 1.196 RESID 26 (S): N 113.780 113.780 114.737 -0.957 RESID 26 (S): HA 4.461 4.461 4.538 -0.077 RESID 26 (S): C 174.957 174.957 174.201 0.756 RESID 26 (S): CA 58.760 58.760 57.766 0.994 RESID 26 (S): CB 63.889 63.889 65.083 -1.194 RESID 26 (S): H 7.893 7.893 7.929 -0.036 RESID 27 (S): N 116.730 116.730 118.147 -1.417 RESID 27 (S): HA 4.328 4.328 4.524 -0.196 RESID 27 (S): C 175.563 175.563 174.954 0.609 RESID 27 (S): CA 59.856 59.856 58.701 1.155 RESID 27 (S): CB 63.819 63.819 62.561 1.258 RESID 27 (S): H 8.137 8.137 8.563 -0.426 RESID 28 (G): N 110.734 110.734 108.950 1.784 RESID 28 (G): C 174.314 174.314 173.602 0.712 RESID 28 (G): CA 46.125 46.125 44.712 1.413 RESID 28 (G): H 8.477 8.477 7.568 0.909 RESID 29 (A): N 121.690 121.690 120.249 1.441 RESID 29 (A): HA 4.289 4.289 4.032 0.257 RESID 29 (A): C 177.330 177.330 176.233 1.097 RESID 29 (A): CA 53.174 53.174 52.748 0.426 RESID 29 (A): CB 19.884 19.884 17.565 2.319 RESID 29 (A): H 8.189 8.189 7.956 0.233 RESID 30 (L): N 117.292 117.292 114.166 3.126 RESID 30 (L): HA 4.079 4.079 4.658 -0.579 RESID 30 (L): C 177.377 177.377 177.020 0.357 RESID 30 (L): CA 58.234 58.234 54.180 4.054 RESID 30 (L): CB 42.414 42.414 42.343 0.071 RESID 30 (L): H 7.873 7.873 8.034 -0.161 RESID 31 (I): N 116.517 116.517 120.737 -4.220 RESID 31 (I): HA 3.883 3.883 4.293 -0.410 RESID 31 (I): CA 66.266 66.266 63.091 3.175 RESID 31 (I): CB 34.756 34.756 34.925 -0.169 RESID 31 (I): H 8.262 8.262 8.202 0.060 RESID 32 (P): HA 4.212 4.212 4.580 -0.368 RESID 32 (P): CA 65.993 65.993 63.213 2.780 RESID 32 (P): CB 30.992 30.992 30.282 0.710 RESID 33 (A): N 118.208 118.208 120.499 -2.291 RESID 33 (A): HA 4.066 4.066 4.476 -0.410 RESID 33 (A): C 178.814 178.814 177.776 1.038 RESID 33 (A): CA 55.689 55.689 52.998 2.691 RESID 33 (A): CB 18.379 18.379 20.592 -2.213 RESID 33 (A): H 7.613 7.613 7.589 0.024 RESID 34 (I): N 117.730 117.730 118.320 -0.590 RESID 34 (I): HA 3.665 3.665 4.186 -0.521 RESID 34 (I): C 177.826 177.826 177.180 0.646 RESID 34 (I): CA 65.154 65.154 63.455 1.699 RESID 34 (I): CB 37.283 37.283 39.573 -2.290 RESID 34 (I): H 8.259 8.259 7.491 0.768 RESID 35 (Y): N 118.693 118.693 120.515 -1.822 RESID 35 (Y): HA 4.093 4.093 4.260 -0.167 RESID 35 (Y): C 177.885 177.885 176.279 1.606 RESID 35 (Y): CA 61.638 61.638 61.105 0.533 RESID 35 (Y): CB 37.924 37.924 38.833 -0.909 RESID 35 (Y): H 8.347 8.347 7.711 0.636 RESID 36 (M): N 117.356 117.356 119.334 -1.978 RESID 36 (M): HA 4.220 4.220 4.406 -0.186 RESID 36 (M): C 177.903 177.903 177.123 0.780 RESID 36 (M): CA 58.653 58.653 58.265 0.388 RESID 36 (M): CB 32.172 32.172 32.972 -0.800 RESID 36 (M): H 8.252 8.252 7.904 0.348 RESID 37 (L): N 119.978 119.978 120.987 -1.009 RESID 37 (L): HA 4.028 4.028 4.040 -0.012 RESID 37 (L): C 178.393 178.393 177.634 0.759 RESID 37 (L): CA 58.642 58.642 57.270 1.372 RESID 37 (L): CB 41.989 41.989 41.495 0.494 RESID 37 (L): H 8.301 8.301 8.108 0.193 RESID 38 (V): N 117.991 117.991 116.327 1.664 RESID 38 (V): HA 3.502 3.502 4.004 -0.502 RESID 38 (V): C 177.962 177.962 176.742 1.220 RESID 38 (V): CA 67.155 67.155 62.911 4.244 RESID 38 (V): CB 31.415 31.415 31.687 -0.272 RESID 38 (V): H 8.414 8.414 7.612 0.802 RESID 39 (F): N 119.830 119.830 122.119 -2.289 RESID 39 (F): HA 4.178 4.178 4.018 0.160 RESID 39 (F): C 178.233 178.233 176.063 2.170 RESID 39 (F): CA 61.503 61.503 61.893 -0.390 RESID 39 (F): CB 39.058 39.058 39.822 -0.764 RESID 39 (F): H 8.337 8.337 8.216 0.121 RESID 40 (L): N 119.985 119.985 111.190 8.795 RESID 40 (L): HA 3.966 3.966 4.461 -0.495 RESID 40 (L): C 179.279 179.279 175.993 3.286 RESID 40 (L): CA 57.872 57.872 54.935 2.937 RESID 40 (L): CB 42.387 42.387 42.491 -0.104 RESID 40 (L): H 8.603 8.603 7.291 1.312 RESID 41 (L): N 118.649 118.649 119.829 -1.180 RESID 41 (L): HA 4.044 4.044 4.489 -0.445 RESID 41 (L): C 178.670 178.670 176.568 2.102 RESID 41 (L): CA 57.683 57.683 54.409 3.274 RESID 41 (L): CB 41.931 41.931 41.950 -0.019 RESID 41 (L): H 8.486 8.486 7.488 0.998 RESID 42 (G): N 105.262 105.262 108.229 -2.967 RESID 42 (G): C 174.814 174.814 174.643 0.171 RESID 42 (G): CA 46.405 46.405 46.134 0.271 RESID 42 (G): H 8.289 8.289 8.383 -0.094 RESID 43 (T): N 111.955 111.955 116.219 -4.264 RESID 43 (T): HA 4.243 4.243 4.573 -0.330 RESID 43 (T): C 175.888 175.888 175.752 0.136 RESID 43 (T): CA 63.505 63.505 63.637 -0.132 RESID 43 (T): CB 69.598 69.598 70.125 -0.527 RESID 43 (T): H 7.891 7.891 7.654 0.237 RESID 44 (T): N 111.997 111.997 117.907 -5.910 RESID 44 (T): HA 4.320 4.320 3.748 0.572 RESID 44 (T): C 175.543 175.543 176.048 -0.505 RESID 44 (T): CA 63.009 63.009 66.156 -3.147 RESID 44 (T): CB 69.881 69.881 68.394 1.486 RESID 44 (T): H 7.740 7.740 7.283 0.457 RESID 45 (G): N 109.564 109.564 108.811 0.753 RESID 45 (G): C 174.928 174.928 175.278 -0.350 RESID 45 (G): CA 46.420 46.420 46.934 -0.514 RESID 45 (G): H 8.243 8.243 8.214 0.029 RESID 46 (N): N 117.851 117.851 118.828 -0.977 RESID 46 (N): HA 4.717 4.717 4.736 -0.019 RESID 46 (N): C 176.127 176.127 175.010 1.117 RESID 46 (N): CA 54.614 54.614 53.026 1.588 RESID 46 (N): CB 39.311 39.311 39.423 -0.112 RESID 46 (N): H 8.170 8.170 8.061 0.109 RESID 47 (G): N 108.287 108.287 108.664 -0.377 RESID 47 (G): C 174.612 174.612 174.126 0.486 RESID 47 (G): CA 47.241 47.241 45.381 1.860 RESID 47 (G): H 8.663 8.663 8.323 0.340 RESID 48 (L): N 120.479 120.479 119.367 1.112 RESID 48 (L): HA 4.268 4.268 4.768 -0.500 RESID 48 (L): C 179.407 179.407 177.365 2.042 RESID 48 (L): CA 57.592 57.592 55.176 2.416 RESID 48 (L): CB 41.738 41.738 42.116 -0.378 RESID 48 (L): H 8.149 8.149 7.818 0.331 RESID 49 (V): N 119.968 119.968 119.258 0.710 RESID 49 (V): HA 3.816 3.816 3.923 -0.107 RESID 49 (V): C 177.444 177.444 176.408 1.036 RESID 49 (V): CA 65.943 65.943 65.485 0.458 RESID 49 (V): CB 31.678 31.678 32.386 -0.709 RESID 49 (V): H 7.969 7.969 7.597 0.372 RESID 50 (L): N 119.329 119.329 114.979 4.350 RESID 50 (L): HA 4.012 4.012 4.660 -0.648 RESID 50 (L): C 178.085 178.085 177.098 0.987 RESID 50 (L): CA 57.917 57.917 55.669 2.248 RESID 50 (L): CB 41.706 41.706 41.576 0.130 RESID 50 (L): H 7.814 7.814 7.780 0.034 RESID 51 (W): N 118.186 118.186 123.271 -5.085 RESID 51 (W): HA 4.489 4.489 4.619 -0.130 RESID 51 (W): C 177.377 177.377 177.581 -0.204 RESID 51 (W): CA 60.058 60.058 59.409 0.649 RESID 51 (W): CB 29.781 29.781 29.847 -0.066 RESID 51 (W): H 8.125 8.125 7.701 0.424 RESID 52 (T): N 113.180 113.180 115.992 -2.812 RESID 52 (T): HA 3.787 3.787 3.110 0.677 RESID 52 (T): C 176.309 176.309 176.815 -0.506 RESID 52 (T): CA 66.473 66.473 65.966 0.507 RESID 52 (T): CB 68.865 68.865 68.020 0.845 RESID 52 (T): H 8.079 8.079 8.052 0.027 RESID 53 (V): N 119.953 119.953 120.616 -0.663 RESID 53 (V): HA 3.648 3.648 3.712 -0.064 RESID 53 (V): C 177.252 177.252 177.508 -0.256 RESID 53 (V): CA 66.086 66.086 64.963 1.123 RESID 53 (V): CB 31.704 31.704 31.701 0.003 RESID 53 (V): H 7.913 7.913 7.709 0.204 RESID 54 (F): N 118.204 118.204 120.756 -2.552 RESID 54 (F): HA 4.247 4.247 4.256 -0.009 RESID 54 (F): C 177.144 177.144 177.115 0.029 RESID 54 (F): CA 60.454 60.454 61.275 -0.821 RESID 54 (F): CB 39.116 39.116 39.135 -0.019 RESID 54 (F): H 8.030 8.030 8.623 -0.593 RESID 55 (R): N 117.725 117.725 118.248 -0.523 RESID 55 (R): HA 3.884 3.884 4.184 -0.300 RESID 55 (R): C 177.443 177.443 177.097 0.346 RESID 55 (R): CA 57.554 57.554 57.998 -0.444 RESID 55 (R): CB 29.807 29.807 29.835 -0.028 RESID 55 (R): H 8.034 8.034 7.558 0.476 RESID 56 (K): N 118.622 118.622 117.646 0.976 RESID 56 (K): HA 4.164 4.164 4.406 -0.242 RESID 56 (K): C 177.418 177.418 176.360 1.058 RESID 56 (K): CA 57.517 57.517 55.649 1.868 RESID 56 (K): CB 32.808 32.808 31.619 1.189 RESID 56 (K): H 7.804 7.804 7.478 0.326 RESID 57 (K): N 118.937 118.937 119.936 -0.999 RESID 57 (K): HA 4.258 4.258 3.797 0.461 RESID 57 (K): C 177.029 177.029 177.037 -0.008 RESID 57 (K): CA 56.610 56.610 58.472 -1.863 RESID 57 (K): CB 32.878 32.878 32.383 0.494 RESID 57 (K): H 7.974 7.974 7.528 0.446 RESID 58 (G): N 107.785 107.785 105.205 2.580 RESID 58 (G): C 173.543 173.543 174.033 -0.490 RESID 58 (G): CA 45.473 45.473 44.571 0.902 RESID 58 (G): H 8.136 8.136 8.322 -0.186 RESID 59 (H): N 117.024 117.024 116.537 0.487 RESID 59 (H): HA 4.622 4.622 4.919 -0.297 RESID 59 (H): C 174.183 174.183 174.769 -0.586 RESID 59 (H): CA 55.281 55.281 55.374 -0.093 RESID 59 (H): CB 29.081 29.081 30.653 -1.572 RESID 59 (H): H 8.163 8.163 8.079 0.084 RESID 60 (H): N 118.841 118.841 118.165 0.676 RESID 60 (H): HA 4.630 4.630 4.928 -0.298 RESID 60 (H): C 174.157 174.157 173.831 0.326 RESID 60 (H): CA 55.340 55.340 55.841 -0.501 RESID 60 (H): CB 29.104 29.104 31.761 -2.657 RESID 60 (H): H 8.507 8.507 8.130 0.377 RESID 61 (H): N 119.636 119.636 118.594 1.042 RESID 61 (H): HA 4.654 4.654 4.345 0.309 RESID 61 (H): C 174.095 174.095 175.694 -1.599 RESID 61 (H): CA 55.329 55.329 56.920 -1.591 RESID 61 (H): CB 29.234 29.234 30.511 -1.277 RESID 61 (H): H 8.613 8.613 8.424 0.189 RESID 62 (H): N 120.286 120.286 116.458 3.828 RESID 62 (H): HA 4.660 4.660 4.360 0.300 RESID 62 (H): C 173.928 173.928 174.192 -0.264 RESID 62 (H): CA 55.356 55.356 55.885 -0.529 RESID 62 (H): CB 29.329 29.329 30.604 -1.275 RESID 62 (H): H 8.680 8.680 8.238 0.442 RESID 63 (H): N 120.408 120.408 114.631 5.777 RESID 63 (H): HA 4.649 4.649 4.549 0.100 RESID 63 (H): C 173.437 173.437 174.819 -1.382 RESID 63 (H): CA 55.564 55.564 55.242 0.322 RESID 63 (H): CB 29.483 29.483 28.902 0.581 RESID 63 (H): H 8.541 8.541 8.088 0.453 N HA C CA CB H RESID 3 (E): 1.656 0.200 0.049 -0.322 -0.557 0.092 RESID 4 (G): -1.925 ----- -1.182 0.880 ----- -0.121 RESID 5 (G): -1.972 ----- -1.570 -0.582 ----- 0.254 RESID 6 (D): -2.855 0.885 0.752 1.368 0.613 0.010 RESID 7 (F): 6.293 0.387 1.085 1.382 3.271 0.536 RESID 8 (D): 0.044 0.118 -0.667 -0.301 -2.224 -0.166 RESID 9 (N): -1.918 0.203 -1.246 -1.202 0.499 -0.438 RESID 10 (Y): -0.908 0.173 -1.664 -1.328 0.298 0.021 RESID 11 (Y): 0.056 0.297 -1.513 -1.799 1.736 -0.950 RESID 12 (G): 1.334 ----- -0.788 0.057 ----- -0.839 RESID 13 (A): -0.797 0.333 -1.123 -1.619 2.151 -0.041 RESID 14 (D): -2.611 0.239 -2.241 -2.821 -0.848 -0.143 RESID 15 (N): 2.141 0.047 0.596 -0.706 0.560 -0.179 RESID 16 (Q): 1.846 -0.007 2.349 2.007 -0.538 0.536 RESID 17 (S): -1.164 -0.205 0.716 1.038 0.286 0.361 RESID 18 (E): -0.114 0.131 0.334 -0.675 -0.498 -0.845 RESID 19 (C): -1.601 -0.033 0.164 -0.071 2.835 -0.268 RESID 20 (E): 1.515 -0.278 1.165 -1.359 1.393 0.135 RESID 21 (Y): 5.449 -0.166 2.370 2.543 -0.240 -0.387 RESID 22 (T): -1.014 0.144 0.280 1.155 -0.092 0.334 RESID 23 (D): 0.709 0.078 -0.642 -2.445 -1.929 -0.278 RESID 24 (W): 6.436 -0.165 1.502 0.837 -0.088 0.960 RESID 25 (K): -1.793 0.690 1.865 0.921 1.029 1.196 RESID 26 (S): -0.957 -0.077 0.756 0.994 -1.194 -0.036 RESID 27 (S): -1.417 -0.196 0.609 1.155 1.258 -0.426 RESID 28 (G): 1.784 ----- 0.712 1.413 ----- 0.909 RESID 29 (A): 1.441 0.257 1.097 0.426 2.319 0.233 RESID 30 (L): 3.126 -0.579 0.357 4.054 0.071 -0.161 RESID 31 (I): -4.220 -0.410 ----- 3.175 -0.169 0.060 RESID 32 (P): ----- -0.368 ----- 2.780 0.710 ----- RESID 33 (A): -2.291 -0.410 1.038 2.691 -2.213 0.024 RESID 34 (I): -0.590 -0.521 0.646 1.699 -2.290 0.768 RESID 35 (Y): -1.822 -0.167 1.606 0.533 -0.909 0.636 RESID 36 (M): -1.978 -0.186 0.780 0.388 -0.800 0.348 RESID 37 (L): -1.009 -0.012 0.759 1.372 0.494 0.193 RESID 38 (V): 1.664 -0.502 1.220 4.244 -0.272 0.802 RESID 39 (F): -2.289 0.160 2.170 -0.390 -0.764 0.121 RESID 40 (L): 8.795 -0.495 3.286 2.937 -0.104 1.312 RESID 41 (L): -1.180 -0.445 2.102 3.274 -0.019 0.998 RESID 42 (G): -2.967 ----- 0.171 0.271 ----- -0.094 RESID 43 (T): -4.264 -0.330 0.136 -0.132 -0.527 0.237 RESID 44 (T): -5.910 0.572 -0.505 -3.147 1.486 0.457 RESID 45 (G): 0.753 ----- -0.350 -0.514 ----- 0.029 RESID 46 (N): -0.977 -0.019 1.117 1.588 -0.112 0.109 RESID 47 (G): -0.377 ----- 0.486 1.860 ----- 0.340 RESID 48 (L): 1.112 -0.500 2.042 2.416 -0.378 0.331 RESID 49 (V): 0.710 -0.107 1.036 0.458 -0.709 0.372 RESID 50 (L): 4.350 -0.648 0.987 2.248 0.130 0.034 RESID 51 (W): -5.085 -0.130 -0.204 0.649 -0.066 0.424 RESID 52 (T): -2.812 0.677 -0.506 0.507 0.845 0.027 RESID 53 (V): -0.663 -0.064 -0.256 1.123 0.003 0.204 RESID 54 (F): -2.552 -0.009 0.029 -0.821 -0.019 -0.593 RESID 55 (R): -0.523 -0.300 0.346 -0.444 -0.028 0.476 RESID 56 (K): 0.976 -0.242 1.058 1.868 1.189 0.326 RESID 57 (K): -0.999 0.461 -0.008 -1.863 0.494 0.446 RESID 58 (G): 2.580 ----- -0.490 0.902 ----- -0.186 RESID 59 (H): 0.487 -0.297 -0.586 -0.093 -1.572 0.084 RESID 60 (H): 0.676 -0.298 0.326 -0.501 -2.657 0.377 RESID 61 (H): 1.042 0.309 -1.599 -1.591 -1.277 0.189 RESID 62 (H): 3.828 0.300 -0.264 -0.529 -1.275 0.442 RESID 63 (H): 5.777 0.100 -1.382 0.322 0.581 0.453 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 61 Average Difference: -0.079 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 67 Average Difference: 0.007 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 60 Average Difference: -0.324 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 62 Average Difference: -0.512 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 54 Average Difference: 0.025 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 61 Average Difference: -0.168 +/- 0.456 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.731 0.701 RESID 2 (E): HA 4.409 4.409 4.537 -0.128 RESID 2 (E): C 175.510 175.510 175.541 -0.031 RESID 2 (E): CA 56.216 56.216 56.490 -0.274 RESID 2 (E): CB 29.538 29.538 30.630 -1.091 RESID 2 (E): H 8.824 8.824 8.541 0.283 RESID 3 (E): N 121.813 121.813 119.578 2.235 RESID 3 (E): HA 4.378 4.378 4.197 0.181 RESID 3 (E): C 176.299 176.299 176.419 -0.120 RESID 3 (E): CA 56.292 56.292 57.181 -0.888 RESID 3 (E): CB 29.452 29.452 30.066 -0.614 RESID 3 (E): H 8.546 8.546 8.160 0.386 RESID 4 (G): N 109.619 109.619 110.911 -1.292 RESID 4 (G): C 174.449 174.449 175.052 -0.603 RESID 4 (G): CA 45.530 45.530 45.268 0.262 RESID 4 (G): H 8.463 8.463 8.794 -0.331 RESID 5 (G): N 108.241 108.241 108.823 -0.582 RESID 5 (G): C 173.965 173.965 175.178 -1.213 RESID 5 (G): CA 45.452 45.452 45.136 0.316 RESID 5 (G): H 8.220 8.220 8.013 0.207 RESID 6 (D): N 119.184 119.184 118.579 0.605 RESID 6 (D): HA 4.598 4.598 4.485 0.113 RESID 6 (D): C 175.801 175.801 175.636 0.165 RESID 6 (D): CA 53.912 53.912 54.789 -0.877 RESID 6 (D): CB 39.335 39.335 40.685 -1.350 RESID 6 (D): H 8.329 8.329 8.335 -0.006 RESID 7 (F): N 119.589 119.589 118.350 1.239 RESID 7 (F): HA 4.480 4.480 4.410 0.070 RESID 7 (F): C 175.881 175.881 174.255 1.626 RESID 7 (F): CA 58.821 58.821 59.001 -0.180 RESID 7 (F): CB 39.082 39.082 39.857 -0.775 RESID 7 (F): H 8.342 8.342 7.536 0.806 RESID 8 (D): N 118.430 118.430 120.690 -2.260 RESID 8 (D): HA 4.456 4.456 4.320 0.136 RESID 8 (D): C 175.642 175.642 173.962 1.680 RESID 8 (D): CA 54.603 54.603 54.256 0.347 RESID 8 (D): CB 38.584 38.584 41.186 -2.602 RESID 8 (D): H 8.223 8.223 8.691 -0.468 RESID 9 (N): N 117.097 117.097 118.258 -1.161 RESID 9 (N): HA 4.559 4.559 3.359 1.200 RESID 9 (N): C 175.264 175.264 175.140 0.124 RESID 9 (N): CA 53.844 53.844 53.512 0.332 RESID 9 (N): CB 38.715 38.715 38.246 0.469 RESID 9 (N): H 8.069 8.069 8.178 -0.109 RESID 10 (Y): N 119.007 119.007 113.792 5.215 RESID 10 (Y): HA 4.349 4.349 4.210 0.139 RESID 10 (Y): C 175.387 175.387 175.727 -0.340 RESID 10 (Y): CA 59.194 59.194 59.214 -0.020 RESID 10 (Y): CB 38.828 38.828 36.574 2.254 RESID 10 (Y): H 7.901 7.901 7.487 0.414 RESID 11 (Y): N 117.992 117.992 119.847 -1.855 RESID 11 (Y): HA 4.443 4.443 4.258 0.185 RESID 11 (Y): C 175.765 175.765 176.200 -0.435 RESID 11 (Y): CA 58.372 58.372 58.896 -0.524 RESID 11 (Y): CB 38.794 38.794 37.727 1.067 RESID 11 (Y): H 7.885 7.885 8.394 -0.509 RESID 12 (G): N 108.601 108.601 109.345 -0.744 RESID 12 (G): C 173.934 173.934 174.671 -0.737 RESID 12 (G): CA 45.489 45.489 45.524 -0.035 RESID 12 (G): H 7.861 7.861 8.891 -1.030 RESID 13 (A): N 122.926 122.926 121.706 1.220 RESID 13 (A): HA 4.279 4.279 3.986 0.293 RESID 13 (A): C 177.457 177.457 178.359 -0.902 RESID 13 (A): CA 52.782 52.782 53.457 -0.675 RESID 13 (A): CB 19.447 19.447 18.829 0.618 RESID 13 (A): H 7.985 7.985 8.239 -0.254 RESID 14 (D): N 117.380 117.380 117.847 -0.467 RESID 14 (D): HA 4.640 4.640 4.312 0.328 RESID 14 (D): C 175.428 175.428 178.245 -2.817 RESID 14 (D): CA 53.672 53.672 56.578 -2.906 RESID 14 (D): CB 39.365 39.365 39.757 -0.392 RESID 14 (D): H 8.330 8.330 8.542 -0.212 RESID 15 (N): N 118.465 118.465 118.755 -0.290 RESID 15 (N): HA 4.639 4.639 4.455 0.184 RESID 15 (N): C 175.467 175.467 176.684 -1.217 RESID 15 (N): CA 53.657 53.657 55.334 -1.677 RESID 15 (N): CB 38.968 38.968 38.473 0.495 RESID 15 (N): H 8.207 8.207 7.682 0.525 RESID 16 (Q): N 119.741 119.741 118.112 1.629 RESID 16 (Q): HA 4.315 4.315 4.482 -0.167 RESID 16 (Q): C 176.350 176.350 174.586 1.764 RESID 16 (Q): CA 56.640 56.640 55.211 1.429 RESID 16 (Q): CB 29.096 29.096 28.362 0.734 RESID 16 (Q): H 8.292 8.292 7.671 0.621 RESID 17 (S): N 115.772 115.772 113.834 1.938 RESID 17 (S): HA 4.390 4.390 4.628 -0.238 RESID 17 (S): C 174.799 174.799 173.448 1.351 RESID 17 (S): CA 59.165 59.165 57.855 1.310 RESID 17 (S): CB 63.651 63.651 65.392 -1.741 RESID 17 (S): H 8.224 8.224 7.905 0.319 RESID 18 (E): N 121.211 121.211 124.575 -3.364 RESID 18 (E): HA 4.318 4.318 4.234 0.084 RESID 18 (E): C 176.201 176.201 176.389 -0.188 RESID 18 (E): CA 56.725 56.725 57.577 -0.852 RESID 18 (E): CB 28.965 28.965 28.821 0.144 RESID 18 (E): H 8.285 8.285 8.705 -0.420 RESID 19 (C): N 118.653 118.653 124.200 -5.547 RESID 19 (C): HA 4.423 4.423 4.487 -0.064 RESID 19 (C): C 174.698 174.698 174.816 -0.118 RESID 19 (C): CA 59.075 59.075 59.188 -0.112 RESID 19 (C): CB 27.850 27.850 27.399 0.451 RESID 19 (C): H 8.202 8.202 8.617 -0.415 RESID 20 (E): N 121.851 121.851 118.689 3.162 RESID 20 (E): HA 4.265 4.265 4.312 -0.047 RESID 20 (E): C 176.100 176.100 175.751 0.349 RESID 20 (E): CA 56.822 56.822 56.610 0.212 RESID 20 (E): CB 28.976 28.976 29.739 -0.763 RESID 20 (E): H 8.349 8.349 8.036 0.313 RESID 21 (Y): N 118.491 118.491 122.403 -3.912 RESID 21 (Y): HA 4.418 4.418 4.696 -0.278 RESID 21 (Y): C 175.881 175.881 175.854 0.027 RESID 21 (Y): CA 58.731 58.731 58.965 -0.234 RESID 21 (Y): CB 38.626 38.626 36.308 2.318 RESID 21 (Y): H 7.974 7.974 8.314 -0.340 RESID 22 (T): N 112.161 112.161 114.931 -2.770 RESID 22 (T): HA 4.105 4.105 4.315 -0.210 RESID 22 (T): C 174.666 174.666 174.990 -0.324 RESID 22 (T): CA 63.190 63.190 63.335 -0.145 RESID 22 (T): CB 69.306 69.306 69.006 0.300 RESID 22 (T): H 7.747 7.747 9.094 -1.347 RESID 23 (D): N 120.529 120.529 121.913 -1.384 RESID 23 (D): HA 4.654 4.654 4.617 0.037 RESID 23 (D): C 176.119 176.119 176.499 -0.380 RESID 23 (D): CA 53.903 53.903 56.616 -2.713 RESID 23 (D): CB 39.138 39.138 41.459 -2.321 RESID 23 (D): H 8.114 8.114 8.175 -0.061 RESID 24 (W): N 121.466 121.466 117.171 4.295 RESID 24 (W): HA 4.476 4.476 4.794 -0.318 RESID 24 (W): C 176.578 176.578 175.731 0.847 RESID 24 (W): CA 58.311 58.311 56.704 1.607 RESID 24 (W): CB 29.186 29.186 30.107 -0.921 RESID 24 (W): H 8.034 8.034 7.548 0.486 RESID 25 (K): N 119.430 119.430 121.173 -1.743 RESID 25 (K): HA 4.045 4.045 2.930 1.115 RESID 25 (K): C 176.798 176.798 174.470 2.328 RESID 25 (K): CA 57.761 57.761 56.589 1.172 RESID 25 (K): CB 32.409 32.409 31.255 1.154 RESID 25 (K): H 7.880 7.880 6.943 0.937 RESID 26 (S): N 113.780 113.780 110.420 3.360 RESID 26 (S): HA 4.461 4.461 4.291 0.170 RESID 26 (S): C 174.957 174.957 174.433 0.524 RESID 26 (S): CA 58.760 58.760 58.620 0.140 RESID 26 (S): CB 63.889 63.889 63.171 0.718 RESID 26 (S): H 7.893 7.893 6.740 1.153 RESID 27 (S): N 116.730 116.730 120.577 -3.847 RESID 27 (S): HA 4.328 4.328 4.628 -0.300 RESID 27 (S): C 175.563 175.563 174.858 0.705 RESID 27 (S): CA 59.856 59.856 57.874 1.982 RESID 27 (S): CB 63.819 63.819 62.423 1.395 RESID 27 (S): H 8.137 8.137 8.883 -0.746 RESID 28 (G): N 110.734 110.734 109.472 1.262 RESID 28 (G): C 174.314 174.314 173.872 0.442 RESID 28 (G): CA 46.125 46.125 44.670 1.455 RESID 28 (G): H 8.477 8.477 7.870 0.607 RESID 29 (A): N 121.690 121.690 120.745 0.945 RESID 29 (A): HA 4.289 4.289 3.980 0.309 RESID 29 (A): C 177.330 177.330 176.728 0.602 RESID 29 (A): CA 53.174 53.174 53.497 -0.323 RESID 29 (A): CB 19.884 19.884 17.344 2.540 RESID 29 (A): H 8.189 8.189 8.246 -0.057 RESID 30 (L): N 117.292 117.292 113.374 3.918 RESID 30 (L): HA 4.079 4.079 4.603 -0.524 RESID 30 (L): C 177.377 177.377 177.652 -0.275 RESID 30 (L): CA 58.234 58.234 54.829 3.405 RESID 30 (L): CB 42.414 42.414 42.769 -0.355 RESID 30 (L): H 7.873 7.873 7.795 0.078 RESID 31 (I): N 116.517 116.517 120.163 -3.646 RESID 31 (I): HA 3.883 3.883 4.243 -0.360 RESID 31 (I): CA 66.266 66.266 65.339 0.927 RESID 31 (I): CB 34.756 34.756 35.410 -0.653 RESID 31 (I): H 8.262 8.262 8.087 0.175 RESID 32 (P): HA 4.212 4.212 4.618 -0.406 RESID 32 (P): CA 65.993 65.993 63.126 2.867 RESID 32 (P): CB 30.992 30.992 30.601 0.391 RESID 33 (A): N 118.208 118.208 120.033 -1.825 RESID 33 (A): HA 4.066 4.066 4.444 -0.378 RESID 33 (A): C 178.814 178.814 177.820 0.994 RESID 33 (A): CA 55.689 55.689 53.396 2.293 RESID 33 (A): CB 18.379 18.379 20.271 -1.892 RESID 33 (A): H 7.613 7.613 7.481 0.132 RESID 34 (I): N 117.730 117.730 116.761 0.969 RESID 34 (I): HA 3.665 3.665 4.221 -0.556 RESID 34 (I): C 177.826 177.826 176.764 1.062 RESID 34 (I): CA 65.154 65.154 62.847 2.307 RESID 34 (I): CB 37.283 37.283 39.725 -2.442 RESID 34 (I): H 8.259 8.259 7.610 0.649 RESID 35 (Y): N 118.693 118.693 120.145 -1.452 RESID 35 (Y): HA 4.093 4.093 4.343 -0.250 RESID 35 (Y): C 177.885 177.885 176.541 1.344 RESID 35 (Y): CA 61.638 61.638 61.410 0.228 RESID 35 (Y): CB 37.924 37.924 39.310 -1.386 RESID 35 (Y): H 8.347 8.347 8.084 0.263 RESID 36 (M): N 117.356 117.356 119.605 -2.249 RESID 36 (M): HA 4.220 4.220 4.423 -0.203 RESID 36 (M): C 177.903 177.903 177.616 0.287 RESID 36 (M): CA 58.653 58.653 58.652 0.001 RESID 36 (M): CB 32.172 32.172 32.703 -0.531 RESID 36 (M): H 8.252 8.252 7.958 0.294 RESID 37 (L): N 119.978 119.978 118.886 1.092 RESID 37 (L): HA 4.028 4.028 4.102 -0.074 RESID 37 (L): C 178.393 178.393 177.538 0.855 RESID 37 (L): CA 58.642 58.642 57.294 1.348 RESID 37 (L): CB 41.989 41.989 41.466 0.523 RESID 37 (L): H 8.301 8.301 8.255 0.046 RESID 38 (V): N 117.991 117.991 115.313 2.678 RESID 38 (V): HA 3.502 3.502 3.996 -0.494 RESID 38 (V): C 177.962 177.962 176.113 1.849 RESID 38 (V): CA 67.155 67.155 63.376 3.779 RESID 38 (V): CB 31.415 31.415 31.953 -0.538 RESID 38 (V): H 8.414 8.414 7.409 1.005 RESID 39 (F): N 119.830 119.830 121.565 -1.735 RESID 39 (F): HA 4.178 4.178 4.484 -0.306 RESID 39 (F): C 178.233 178.233 174.952 3.281 RESID 39 (F): CA 61.503 61.503 59.858 1.645 RESID 39 (F): CB 39.058 39.058 41.171 -2.113 RESID 39 (F): H 8.337 8.337 8.331 0.006 RESID 40 (L): N 119.985 119.985 117.517 2.468 RESID 40 (L): HA 3.966 3.966 4.119 -0.153 RESID 40 (L): C 179.279 179.279 176.654 2.625 RESID 40 (L): CA 57.872 57.872 55.697 2.175 RESID 40 (L): CB 42.387 42.387 42.242 0.145 RESID 40 (L): H 8.603 8.603 7.504 1.099 RESID 41 (L): N 118.649 118.649 116.342 2.307 RESID 41 (L): HA 4.044 4.044 4.393 -0.349 RESID 41 (L): C 178.670 178.670 177.639 1.031 RESID 41 (L): CA 57.683 57.683 54.783 2.900 RESID 41 (L): CB 41.931 41.931 42.486 -0.555 RESID 41 (L): H 8.486 8.486 7.441 1.045 RESID 42 (G): N 105.262 105.262 107.449 -2.187 RESID 42 (G): C 174.814 174.814 175.060 -0.246 RESID 42 (G): CA 46.405 46.405 46.236 0.169 RESID 42 (G): H 8.289 8.289 8.158 0.131 RESID 43 (T): N 111.955 111.955 113.073 -1.118 RESID 43 (T): HA 4.243 4.243 4.481 -0.238 RESID 43 (T): C 175.888 175.888 175.609 0.279 RESID 43 (T): CA 63.505 63.505 63.326 0.179 RESID 43 (T): CB 69.598 69.598 69.195 0.403 RESID 43 (T): H 7.891 7.891 7.689 0.202 RESID 44 (T): N 111.997 111.997 119.029 -7.032 RESID 44 (T): HA 4.320 4.320 4.063 0.257 RESID 44 (T): C 175.543 175.543 176.165 -0.622 RESID 44 (T): CA 63.009 63.009 65.615 -2.606 RESID 44 (T): CB 69.881 69.881 68.568 1.313 RESID 44 (T): H 7.740 7.740 7.986 -0.246 RESID 45 (G): N 109.564 109.564 109.155 0.409 RESID 45 (G): C 174.928 174.928 174.392 0.536 RESID 45 (G): CA 46.420 46.420 45.572 0.848 RESID 45 (G): H 8.243 8.243 8.126 0.117 RESID 46 (N): N 117.851 117.851 117.389 0.462 RESID 46 (N): HA 4.717 4.717 4.802 -0.085 RESID 46 (N): C 176.127 176.127 174.063 2.064 RESID 46 (N): CA 54.614 54.614 53.499 1.115 RESID 46 (N): CB 39.311 39.311 40.210 -0.899 RESID 46 (N): H 8.170 8.170 7.824 0.346 RESID 47 (G): N 108.287 108.287 110.630 -2.343 RESID 47 (G): C 174.612 174.612 174.752 -0.140 RESID 47 (G): CA 47.241 47.241 45.199 2.042 RESID 47 (G): H 8.663 8.663 8.541 0.122 RESID 48 (L): N 120.479 120.479 121.472 -0.993 RESID 48 (L): HA 4.268 4.268 4.668 -0.400 RESID 48 (L): C 179.407 179.407 177.194 2.213 RESID 48 (L): CA 57.592 57.592 56.352 1.240 RESID 48 (L): CB 41.738 41.738 42.439 -0.701 RESID 48 (L): H 8.149 8.149 8.329 -0.180 RESID 49 (V): N 119.968 119.968 117.464 2.504 RESID 49 (V): HA 3.816 3.816 3.871 -0.055 RESID 49 (V): C 177.444 177.444 175.789 1.655 RESID 49 (V): CA 65.943 65.943 63.882 2.061 RESID 49 (V): CB 31.678 31.678 30.795 0.883 RESID 49 (V): H 7.969 7.969 7.967 0.002 RESID 50 (L): N 119.329 119.329 118.723 0.606 RESID 50 (L): HA 4.012 4.012 4.551 -0.539 RESID 50 (L): C 178.085 178.085 177.473 0.612 RESID 50 (L): CA 57.917 57.917 55.853 2.064 RESID 50 (L): CB 41.706 41.706 43.529 -1.823 RESID 50 (L): H 7.814 7.814 7.515 0.299 RESID 51 (W): N 118.186 118.186 122.188 -4.002 RESID 51 (W): HA 4.489 4.489 4.692 -0.203 RESID 51 (W): C 177.377 177.377 177.911 -0.534 RESID 51 (W): CA 60.058 60.058 60.503 -0.445 RESID 51 (W): CB 29.781 29.781 30.033 -0.252 RESID 51 (W): H 8.125 8.125 7.642 0.483 RESID 52 (T): N 113.180 113.180 117.009 -3.829 RESID 52 (T): HA 3.787 3.787 2.659 1.128 RESID 52 (T): C 176.309 176.309 176.188 0.121 RESID 52 (T): CA 66.473 66.473 65.618 0.855 RESID 52 (T): CB 68.865 68.865 67.635 1.230 RESID 52 (T): H 8.079 8.079 7.877 0.202 RESID 53 (V): N 119.953 119.953 120.632 -0.679 RESID 53 (V): HA 3.648 3.648 3.732 -0.084 RESID 53 (V): C 177.252 177.252 177.073 0.179 RESID 53 (V): CA 66.086 66.086 65.021 1.065 RESID 53 (V): CB 31.704 31.704 31.283 0.421 RESID 53 (V): H 7.913 7.913 7.618 0.295 RESID 54 (F): N 118.204 118.204 120.346 -2.142 RESID 54 (F): HA 4.247 4.247 4.067 0.180 RESID 54 (F): C 177.144 177.144 177.437 -0.293 RESID 54 (F): CA 60.454 60.454 61.699 -1.245 RESID 54 (F): CB 39.116 39.116 39.197 -0.081 RESID 54 (F): H 8.030 8.030 8.599 -0.569 RESID 55 (R): N 117.725 117.725 116.312 1.413 RESID 55 (R): HA 3.884 3.884 4.244 -0.360 RESID 55 (R): C 177.443 177.443 177.890 -0.447 RESID 55 (R): CA 57.554 57.554 57.350 0.204 RESID 55 (R): CB 29.807 29.807 29.455 0.352 RESID 55 (R): H 8.034 8.034 7.756 0.278 RESID 56 (K): N 118.622 118.622 120.921 -2.299 RESID 56 (K): HA 4.164 4.164 4.085 0.079 RESID 56 (K): C 177.418 177.418 177.881 -0.463 RESID 56 (K): CA 57.517 57.517 56.929 0.588 RESID 56 (K): CB 32.808 32.808 31.599 1.209 RESID 56 (K): H 7.804 7.804 7.522 0.282 RESID 57 (K): N 118.937 118.937 118.663 0.274 RESID 57 (K): HA 4.258 4.258 3.861 0.397 RESID 57 (K): C 177.029 177.029 177.666 -0.637 RESID 57 (K): CA 56.610 56.610 58.636 -2.026 RESID 57 (K): CB 32.878 32.878 32.418 0.460 RESID 57 (K): H 7.974 7.974 7.495 0.479 RESID 58 (G): N 107.785 107.785 105.870 1.915 RESID 58 (G): C 173.543 173.543 175.260 -1.717 RESID 58 (G): CA 45.473 45.473 46.475 -1.002 RESID 58 (G): H 8.136 8.136 7.538 0.598 RESID 59 (H): N 117.024 117.024 120.382 -3.358 RESID 59 (H): HA 4.622 4.622 4.121 0.501 RESID 59 (H): C 174.183 174.183 175.611 -1.428 RESID 59 (H): CA 55.281 55.281 58.626 -3.345 RESID 59 (H): CB 29.081 29.081 29.069 0.012 RESID 59 (H): H 8.163 8.163 8.189 -0.026 RESID 60 (H): N 118.841 118.841 117.438 1.403 RESID 60 (H): HA 4.630 4.630 4.683 -0.053 RESID 60 (H): C 174.157 174.157 174.152 0.005 RESID 60 (H): CA 55.340 55.340 55.784 -0.444 RESID 60 (H): CB 29.104 29.104 31.634 -2.530 RESID 60 (H): H 8.507 8.507 8.699 -0.192 RESID 61 (H): N 119.636 119.636 118.107 1.529 RESID 61 (H): HA 4.654 4.654 4.259 0.395 RESID 61 (H): C 174.095 174.095 174.553 -0.458 RESID 61 (H): CA 55.329 55.329 56.638 -1.308 RESID 61 (H): CB 29.234 29.234 29.220 0.014 RESID 61 (H): H 8.613 8.613 8.316 0.297 RESID 62 (H): N 120.286 120.286 121.318 -1.032 RESID 62 (H): HA 4.660 4.660 4.494 0.166 RESID 62 (H): C 173.928 173.928 174.389 -0.461 RESID 62 (H): CA 55.356 55.356 56.983 -1.627 RESID 62 (H): CB 29.329 29.329 30.700 -1.371 RESID 62 (H): H 8.680 8.680 8.532 0.148 RESID 63 (H): N 120.408 120.408 118.522 1.886 RESID 63 (H): HA 4.649 4.649 4.707 -0.058 RESID 63 (H): C 173.437 173.437 174.018 -0.581 RESID 63 (H): CA 55.564 55.564 55.117 0.447 RESID 63 (H): CB 29.483 29.483 28.888 0.595 RESID 63 (H): H 8.541 8.541 8.801 -0.260 N HA C CA CB H RESID 3 (E): 2.235 0.181 -0.120 -0.888 -0.614 0.386 RESID 4 (G): -1.292 ----- -0.603 0.262 ----- -0.331 RESID 5 (G): -0.582 ----- -1.213 0.316 ----- 0.207 RESID 6 (D): 0.605 0.113 0.165 -0.877 -1.350 -0.006 RESID 7 (F): 1.239 0.070 1.626 -0.180 -0.775 0.806 RESID 8 (D): -2.260 0.136 1.680 0.347 -2.602 -0.468 RESID 9 (N): -1.161 1.200 0.124 0.332 0.469 -0.109 RESID 10 (Y): 5.215 0.139 -0.340 -0.020 2.254 0.414 RESID 11 (Y): -1.855 0.185 -0.435 -0.524 1.067 -0.509 RESID 12 (G): -0.744 ----- -0.737 -0.035 ----- -1.030 RESID 13 (A): 1.220 0.293 -0.902 -0.675 0.618 -0.254 RESID 14 (D): -0.467 0.328 -2.817 -2.906 -0.392 -0.212 RESID 15 (N): -0.290 0.184 -1.217 -1.677 0.495 0.525 RESID 16 (Q): 1.629 -0.167 1.764 1.429 0.734 0.621 RESID 17 (S): 1.938 -0.238 1.351 1.310 -1.741 0.319 RESID 18 (E): -3.364 0.084 -0.188 -0.852 0.144 -0.420 RESID 19 (C): -5.547 -0.064 -0.118 -0.112 0.451 -0.415 RESID 20 (E): 3.162 -0.047 0.349 0.212 -0.763 0.313 RESID 21 (Y): -3.912 -0.278 0.027 -0.234 2.318 -0.340 RESID 22 (T): -2.770 -0.210 -0.324 -0.145 0.300 -1.347 RESID 23 (D): -1.384 0.037 -0.380 -2.713 -2.321 -0.061 RESID 24 (W): 4.295 -0.318 0.847 1.607 -0.921 0.486 RESID 25 (K): -1.743 1.115 2.328 1.172 1.154 0.937 RESID 26 (S): 3.360 0.170 0.524 0.140 0.718 1.153 RESID 27 (S): -3.847 -0.300 0.705 1.982 1.395 -0.746 RESID 28 (G): 1.262 ----- 0.442 1.455 ----- 0.607 RESID 29 (A): 0.945 0.309 0.602 -0.323 2.540 -0.057 RESID 30 (L): 3.918 -0.524 -0.275 3.405 -0.355 0.078 RESID 31 (I): -3.646 -0.360 ----- 0.927 -0.653 0.175 RESID 32 (P): ----- -0.406 ----- 2.867 0.391 ----- RESID 33 (A): -1.825 -0.378 0.994 2.293 -1.892 0.132 RESID 34 (I): 0.969 -0.556 1.062 2.307 -2.442 0.649 RESID 35 (Y): -1.452 -0.250 1.344 0.228 -1.386 0.263 RESID 36 (M): -2.249 -0.203 0.287 0.001 -0.531 0.294 RESID 37 (L): 1.092 -0.074 0.855 1.348 0.523 0.046 RESID 38 (V): 2.678 -0.494 1.849 3.779 -0.538 1.005 RESID 39 (F): -1.735 -0.306 3.281 1.645 -2.113 0.006 RESID 40 (L): 2.468 -0.153 2.625 2.175 0.145 1.099 RESID 41 (L): 2.307 -0.349 1.031 2.900 -0.555 1.045 RESID 42 (G): -2.187 ----- -0.246 0.169 ----- 0.131 RESID 43 (T): -1.118 -0.238 0.279 0.179 0.403 0.202 RESID 44 (T): -7.032 0.257 -0.622 -2.606 1.313 -0.246 RESID 45 (G): 0.409 ----- 0.536 0.848 ----- 0.117 RESID 46 (N): 0.462 -0.085 2.064 1.115 -0.899 0.346 RESID 47 (G): -2.343 ----- -0.140 2.042 ----- 0.122 RESID 48 (L): -0.993 -0.400 2.213 1.240 -0.701 -0.180 RESID 49 (V): 2.504 -0.055 1.655 2.061 0.883 0.002 RESID 50 (L): 0.606 -0.539 0.612 2.064 -1.823 0.299 RESID 51 (W): -4.002 -0.203 -0.534 -0.445 -0.252 0.483 RESID 52 (T): -3.829 1.128 0.121 0.855 1.230 0.202 RESID 53 (V): -0.679 -0.084 0.179 1.065 0.421 0.295 RESID 54 (F): -2.142 0.180 -0.293 -1.245 -0.081 -0.569 RESID 55 (R): 1.413 -0.360 -0.447 0.204 0.352 0.278 RESID 56 (K): -2.299 0.079 -0.463 0.588 1.209 0.282 RESID 57 (K): 0.274 0.397 -0.637 -2.026 0.460 0.479 RESID 58 (G): 1.915 ----- -1.717 -1.002 ----- 0.598 RESID 59 (H): -3.358 0.501 -1.428 -3.345 0.012 -0.026 RESID 60 (H): 1.403 -0.053 0.005 -0.444 -2.530 -0.192 RESID 61 (H): 1.529 0.395 -0.458 -1.308 0.014 0.297 RESID 62 (H): -1.032 0.166 -0.461 -1.627 -1.371 0.148 RESID 63 (H): 1.886 -0.058 -0.581 0.447 0.595 -0.260 DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 61 Average Difference: 0.320 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 67 Average Difference: -0.037 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 60 Average Difference: -0.263 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.542 ppm Count: 62 Average Difference: -0.336 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 54 Average Difference: 0.150 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 61 Average Difference: -0.137 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.168 3.264 RESID 2 (E): HA 4.409 4.409 4.034 0.375 RESID 2 (E): C 175.510 175.510 175.473 0.037 RESID 2 (E): CA 56.216 56.216 56.659 -0.443 RESID 2 (E): CB 29.538 29.538 29.272 0.266 RESID 2 (E): H 8.824 8.824 8.534 0.290 RESID 3 (E): N 121.813 121.813 119.075 2.738 RESID 3 (E): HA 4.378 4.378 4.117 0.261 RESID 3 (E): C 176.299 176.299 176.760 -0.461 RESID 3 (E): CA 56.292 56.292 57.203 -0.910 RESID 3 (E): CB 29.452 29.452 29.994 -0.542 RESID 3 (E): H 8.546 8.546 8.402 0.144 RESID 4 (G): N 109.619 109.619 109.142 0.477 RESID 4 (G): C 174.449 174.449 174.301 0.148 RESID 4 (G): CA 45.530 45.530 44.883 0.647 RESID 4 (G): H 8.463 8.463 8.462 0.001 RESID 5 (G): N 108.241 108.241 111.945 -3.704 RESID 5 (G): C 173.965 173.965 175.435 -1.470 RESID 5 (G): CA 45.452 45.452 45.753 -0.301 RESID 5 (G): H 8.220 8.220 8.304 -0.084 RESID 6 (D): N 119.184 119.184 125.991 -6.807 RESID 6 (D): HA 4.598 4.598 4.775 -0.177 RESID 6 (D): C 175.801 175.801 176.073 -0.272 RESID 6 (D): CA 53.912 53.912 53.241 0.671 RESID 6 (D): CB 39.335 39.335 39.699 -0.364 RESID 6 (D): H 8.329 8.329 8.077 0.252 RESID 7 (F): N 119.589 119.589 116.863 2.726 RESID 7 (F): HA 4.480 4.480 4.055 0.425 RESID 7 (F): C 175.881 175.881 175.162 0.719 RESID 7 (F): CA 58.821 58.821 59.166 -0.346 RESID 7 (F): CB 39.082 39.082 37.848 1.234 RESID 7 (F): H 8.342 8.342 8.092 0.250 RESID 8 (D): N 118.430 118.430 119.004 -0.574 RESID 8 (D): HA 4.456 4.456 4.361 0.095 RESID 8 (D): C 175.642 175.642 175.665 -0.023 RESID 8 (D): CA 54.603 54.603 55.849 -1.246 RESID 8 (D): CB 38.584 38.584 41.067 -2.483 RESID 8 (D): H 8.223 8.223 7.900 0.323 RESID 9 (N): N 117.097 117.097 123.776 -6.679 RESID 9 (N): HA 4.559 4.559 4.117 0.442 RESID 9 (N): C 175.264 175.264 174.478 0.786 RESID 9 (N): CA 53.844 53.844 52.555 1.289 RESID 9 (N): CB 38.715 38.715 38.981 -0.266 RESID 9 (N): H 8.069 8.069 8.623 -0.554 RESID 10 (Y): N 119.007 119.007 118.477 0.530 RESID 10 (Y): HA 4.349 4.349 4.152 0.197 RESID 10 (Y): C 175.387 175.387 176.047 -0.660 RESID 10 (Y): CA 59.194 59.194 60.428 -1.234 RESID 10 (Y): CB 38.828 38.828 36.721 2.107 RESID 10 (Y): H 7.901 7.901 7.561 0.340 RESID 11 (Y): N 117.992 117.992 120.033 -2.041 RESID 11 (Y): HA 4.443 4.443 4.290 0.153 RESID 11 (Y): C 175.765 175.765 175.960 -0.195 RESID 11 (Y): CA 58.372 58.372 59.271 -0.899 RESID 11 (Y): CB 38.794 38.794 38.717 0.077 RESID 11 (Y): H 7.885 7.885 8.686 -0.801 RESID 12 (G): N 108.601 108.601 108.523 0.078 RESID 12 (G): C 173.934 173.934 174.973 -1.039 RESID 12 (G): CA 45.489 45.489 45.797 -0.308 RESID 12 (G): H 7.861 7.861 8.296 -0.435 RESID 13 (A): N 122.926 122.926 121.969 0.957 RESID 13 (A): HA 4.279 4.279 4.134 0.145 RESID 13 (A): C 177.457 177.457 178.602 -1.145 RESID 13 (A): CA 52.782 52.782 53.372 -0.590 RESID 13 (A): CB 19.447 19.447 18.893 0.554 RESID 13 (A): H 7.985 7.985 8.301 -0.316 RESID 14 (D): N 117.380 117.380 118.093 -0.713 RESID 14 (D): HA 4.640 4.640 4.396 0.244 RESID 14 (D): C 175.428 175.428 178.260 -2.832 RESID 14 (D): CA 53.672 53.672 56.670 -2.998 RESID 14 (D): CB 39.365 39.365 40.548 -1.183 RESID 14 (D): H 8.330 8.330 8.641 -0.311 RESID 15 (N): N 118.465 118.465 117.677 0.788 RESID 15 (N): HA 4.639 4.639 4.458 0.181 RESID 15 (N): C 175.467 175.467 175.819 -0.352 RESID 15 (N): CA 53.657 53.657 55.340 -1.683 RESID 15 (N): CB 38.968 38.968 38.906 0.062 RESID 15 (N): H 8.207 8.207 7.676 0.531 RESID 16 (Q): N 119.741 119.741 115.971 3.770 RESID 16 (Q): HA 4.315 4.315 4.194 0.121 RESID 16 (Q): C 176.350 176.350 175.369 0.981 RESID 16 (Q): CA 56.640 56.640 55.175 1.465 RESID 16 (Q): CB 29.096 29.096 28.585 0.511 RESID 16 (Q): H 8.292 8.292 7.664 0.628 RESID 17 (S): N 115.772 115.772 115.855 -0.083 RESID 17 (S): HA 4.390 4.390 4.692 -0.302 RESID 17 (S): C 174.799 174.799 174.125 0.674 RESID 17 (S): CA 59.165 59.165 56.718 2.447 RESID 17 (S): CB 63.651 63.651 65.016 -1.365 RESID 17 (S): H 8.224 8.224 8.059 0.165 RESID 18 (E): N 121.211 121.211 121.008 0.203 RESID 18 (E): HA 4.318 4.318 4.294 0.024 RESID 18 (E): C 176.201 176.201 175.469 0.732 RESID 18 (E): CA 56.725 56.725 57.332 -0.607 RESID 18 (E): CB 28.965 28.965 27.450 1.515 RESID 18 (E): H 8.285 8.285 8.628 -0.343 RESID 19 (C): N 118.653 118.653 123.360 -4.707 RESID 19 (C): HA 4.423 4.423 4.532 -0.109 RESID 19 (C): C 174.698 174.698 173.647 1.051 RESID 19 (C): CA 59.075 59.075 58.610 0.465 RESID 19 (C): CB 27.850 27.850 28.593 -0.743 RESID 19 (C): H 8.202 8.202 8.605 -0.403 RESID 20 (E): N 121.851 121.851 118.314 3.537 RESID 20 (E): HA 4.265 4.265 3.990 0.275 RESID 20 (E): C 176.100 176.100 174.958 1.142 RESID 20 (E): CA 56.822 56.822 57.469 -0.647 RESID 20 (E): CB 28.976 28.976 27.701 1.275 RESID 20 (E): H 8.349 8.349 8.719 -0.370 RESID 21 (Y): N 118.491 118.491 117.027 1.464 RESID 21 (Y): HA 4.418 4.418 5.277 -0.859 RESID 21 (Y): C 175.881 175.881 174.823 1.058 RESID 21 (Y): CA 58.731 58.731 56.829 1.902 RESID 21 (Y): CB 38.626 38.626 38.367 0.259 RESID 21 (Y): H 7.974 7.974 8.029 -0.055 RESID 22 (T): N 112.161 112.161 113.233 -1.072 RESID 22 (T): HA 4.105 4.105 4.356 -0.251 RESID 22 (T): C 174.666 174.666 175.022 -0.356 RESID 22 (T): CA 63.190 63.190 62.917 0.273 RESID 22 (T): CB 69.306 69.306 69.285 0.021 RESID 22 (T): H 7.747 7.747 7.958 -0.211 RESID 23 (D): N 120.529 120.529 124.047 -3.518 RESID 23 (D): HA 4.654 4.654 4.635 0.019 RESID 23 (D): C 176.119 176.119 176.352 -0.233 RESID 23 (D): CA 53.903 53.903 55.356 -1.453 RESID 23 (D): CB 39.138 39.138 40.047 -0.909 RESID 23 (D): H 8.114 8.114 8.828 -0.714 RESID 24 (W): N 121.466 121.466 115.270 6.196 RESID 24 (W): HA 4.476 4.476 4.860 -0.384 RESID 24 (W): C 176.578 176.578 175.162 1.416 RESID 24 (W): CA 58.311 58.311 55.249 3.062 RESID 24 (W): CB 29.186 29.186 29.669 -0.483 RESID 24 (W): H 8.034 8.034 7.481 0.553 RESID 25 (K): N 119.430 119.430 123.519 -4.089 RESID 25 (K): HA 4.045 4.045 3.269 0.776 RESID 25 (K): C 176.798 176.798 177.108 -0.310 RESID 25 (K): CA 57.761 57.761 56.602 1.159 RESID 25 (K): CB 32.409 32.409 32.275 0.134 RESID 25 (K): H 7.880 7.880 7.143 0.737 RESID 26 (S): N 113.780 113.780 121.117 -7.337 RESID 26 (S): HA 4.461 4.461 4.161 0.300 RESID 26 (S): C 174.957 174.957 174.580 0.377 RESID 26 (S): CA 58.760 58.760 59.815 -1.055 RESID 26 (S): CB 63.889 63.889 63.275 0.614 RESID 26 (S): H 7.893 7.893 8.043 -0.150 RESID 27 (S): N 116.730 116.730 113.833 2.897 RESID 27 (S): HA 4.328 4.328 4.233 0.095 RESID 27 (S): C 175.563 175.563 174.069 1.494 RESID 27 (S): CA 59.856 59.856 59.993 -0.137 RESID 27 (S): CB 63.819 63.819 62.540 1.279 RESID 27 (S): H 8.137 8.137 8.546 -0.409 RESID 28 (G): N 110.734 110.734 105.970 4.764 RESID 28 (G): C 174.314 174.314 173.728 0.586 RESID 28 (G): CA 46.125 46.125 45.534 0.591 RESID 28 (G): H 8.477 8.477 8.115 0.362 RESID 29 (A): N 121.690 121.690 122.079 -0.389 RESID 29 (A): HA 4.289 4.289 4.717 -0.428 RESID 29 (A): C 177.330 177.330 178.375 -1.045 RESID 29 (A): CA 53.174 53.174 53.768 -0.594 RESID 29 (A): CB 19.884 19.884 19.553 0.331 RESID 29 (A): H 8.189 8.189 8.108 0.081 RESID 30 (L): N 117.292 117.292 116.040 1.252 RESID 30 (L): HA 4.079 4.079 4.734 -0.655 RESID 30 (L): C 177.377 177.377 177.958 -0.581 RESID 30 (L): CA 58.234 58.234 56.340 1.894 RESID 30 (L): CB 42.414 42.414 42.392 0.021 RESID 30 (L): H 7.873 7.873 8.026 -0.153 RESID 31 (I): N 116.517 116.517 118.799 -2.282 RESID 31 (I): HA 3.883 3.883 4.088 -0.205 RESID 31 (I): CA 66.266 66.266 65.140 1.126 RESID 31 (I): CB 34.756 34.756 35.200 -0.444 RESID 31 (I): H 8.262 8.262 7.975 0.287 RESID 32 (P): HA 4.212 4.212 4.627 -0.415 RESID 32 (P): CA 65.993 65.993 63.482 2.511 RESID 32 (P): CB 30.992 30.992 30.943 0.049 RESID 33 (A): N 118.208 118.208 120.255 -2.047 RESID 33 (A): HA 4.066 4.066 4.445 -0.379 RESID 33 (A): C 178.814 178.814 177.294 1.520 RESID 33 (A): CA 55.689 55.689 53.010 2.679 RESID 33 (A): CB 18.379 18.379 20.372 -1.993 RESID 33 (A): H 7.613 7.613 7.735 -0.122 RESID 34 (I): N 117.730 117.730 116.813 0.917 RESID 34 (I): HA 3.665 3.665 4.243 -0.578 RESID 34 (I): C 177.826 177.826 176.340 1.486 RESID 34 (I): CA 65.154 65.154 62.251 2.903 RESID 34 (I): CB 37.283 37.283 39.709 -2.426 RESID 34 (I): H 8.259 8.259 7.420 0.839 RESID 35 (Y): N 118.693 118.693 120.433 -1.740 RESID 35 (Y): HA 4.093 4.093 4.237 -0.144 RESID 35 (Y): C 177.885 177.885 175.988 1.897 RESID 35 (Y): CA 61.638 61.638 60.865 0.773 RESID 35 (Y): CB 37.924 37.924 38.580 -0.656 RESID 35 (Y): H 8.347 8.347 7.799 0.548 RESID 36 (M): N 117.356 117.356 118.612 -1.256 RESID 36 (M): HA 4.220 4.220 4.072 0.148 RESID 36 (M): C 177.903 177.903 176.676 1.227 RESID 36 (M): CA 58.653 58.653 57.772 0.881 RESID 36 (M): CB 32.172 32.172 32.818 -0.645 RESID 36 (M): H 8.252 8.252 7.805 0.447 RESID 37 (L): N 119.978 119.978 120.592 -0.614 RESID 37 (L): HA 4.028 4.028 4.141 -0.113 RESID 37 (L): C 178.393 178.393 176.981 1.412 RESID 37 (L): CA 58.642 58.642 56.843 1.799 RESID 37 (L): CB 41.989 41.989 40.903 1.086 RESID 37 (L): H 8.301 8.301 8.062 0.239 RESID 38 (V): N 117.991 117.991 115.639 2.352 RESID 38 (V): HA 3.502 3.502 4.317 -0.815 RESID 38 (V): C 177.962 177.962 175.984 1.978 RESID 38 (V): CA 67.155 67.155 61.765 5.390 RESID 38 (V): CB 31.415 31.415 32.436 -1.021 RESID 38 (V): H 8.414 8.414 7.322 1.092 RESID 39 (F): N 119.830 119.830 122.072 -2.242 RESID 39 (F): HA 4.178 4.178 4.121 0.057 RESID 39 (F): C 178.233 178.233 175.515 2.718 RESID 39 (F): CA 61.503 61.503 61.342 0.161 RESID 39 (F): CB 39.058 39.058 39.641 -0.583 RESID 39 (F): H 8.337 8.337 7.465 0.872 RESID 40 (L): N 119.985 119.985 111.406 8.579 RESID 40 (L): HA 3.966 3.966 4.129 -0.163 RESID 40 (L): C 179.279 179.279 176.072 3.207 RESID 40 (L): CA 57.872 57.872 54.562 3.310 RESID 40 (L): CB 42.387 42.387 42.333 0.054 RESID 40 (L): H 8.603 8.603 7.166 1.437 RESID 41 (L): N 118.649 118.649 120.748 -2.099 RESID 41 (L): HA 4.044 4.044 4.722 -0.678 RESID 41 (L): C 178.670 178.670 176.496 2.174 RESID 41 (L): CA 57.683 57.683 54.422 3.261 RESID 41 (L): CB 41.931 41.931 42.040 -0.109 RESID 41 (L): H 8.486 8.486 7.423 1.063 RESID 42 (G): N 105.262 105.262 109.441 -4.179 RESID 42 (G): C 174.814 174.814 174.157 0.657 RESID 42 (G): CA 46.405 46.405 45.782 0.623 RESID 42 (G): H 8.289 8.289 8.500 -0.211 RESID 43 (T): N 111.955 111.955 114.232 -2.277 RESID 43 (T): HA 4.243 4.243 4.488 -0.245 RESID 43 (T): C 175.888 175.888 175.875 0.013 RESID 43 (T): CA 63.505 63.505 62.525 0.980 RESID 43 (T): CB 69.598 69.598 69.936 -0.338 RESID 43 (T): H 7.891 7.891 7.863 0.028 RESID 44 (T): N 111.997 111.997 118.888 -6.891 RESID 44 (T): HA 4.320 4.320 3.938 0.382 RESID 44 (T): C 175.543 175.543 175.047 0.496 RESID 44 (T): CA 63.009 63.009 65.111 -2.102 RESID 44 (T): CB 69.881 69.881 68.935 0.946 RESID 44 (T): H 7.740 7.740 7.640 0.100 RESID 45 (G): N 109.564 109.564 106.710 2.854 RESID 45 (G): C 174.928 174.928 173.377 1.551 RESID 45 (G): CA 46.420 46.420 44.852 1.569 RESID 45 (G): H 8.243 8.243 8.308 -0.065 RESID 46 (N): N 117.851 117.851 118.529 -0.678 RESID 46 (N): HA 4.717 4.717 4.882 -0.165 RESID 46 (N): C 176.127 176.127 174.214 1.913 RESID 46 (N): CA 54.614 54.614 52.905 1.709 RESID 46 (N): CB 39.311 39.311 38.036 1.275 RESID 46 (N): H 8.170 8.170 8.172 -0.002 RESID 47 (G): N 108.287 108.287 108.989 -0.702 RESID 47 (G): C 174.612 174.612 173.825 0.787 RESID 47 (G): CA 47.241 47.241 45.545 1.696 RESID 47 (G): H 8.663 8.663 8.144 0.519 RESID 48 (L): N 120.479 120.479 121.921 -1.442 RESID 48 (L): HA 4.268 4.268 4.693 -0.425 RESID 48 (L): C 179.407 179.407 178.095 1.312 RESID 48 (L): CA 57.592 57.592 55.881 1.711 RESID 48 (L): CB 41.738 41.738 41.934 -0.196 RESID 48 (L): H 8.149 8.149 7.822 0.327 RESID 49 (V): N 119.968 119.968 119.442 0.526 RESID 49 (V): HA 3.816 3.816 3.722 0.094 RESID 49 (V): C 177.444 177.444 175.021 2.423 RESID 49 (V): CA 65.943 65.943 64.304 1.639 RESID 49 (V): CB 31.678 31.678 31.343 0.335 RESID 49 (V): H 7.969 7.969 8.398 -0.429 RESID 50 (L): N 119.329 119.329 116.729 2.600 RESID 50 (L): HA 4.012 4.012 4.638 -0.626 RESID 50 (L): C 178.085 178.085 177.173 0.912 RESID 50 (L): CA 57.917 57.917 55.794 2.123 RESID 50 (L): CB 41.706 41.706 43.319 -1.613 RESID 50 (L): H 7.814 7.814 7.823 -0.009 RESID 51 (W): N 118.186 118.186 121.640 -3.454 RESID 51 (W): HA 4.489 4.489 4.723 -0.234 RESID 51 (W): C 177.377 177.377 177.544 -0.167 RESID 51 (W): CA 60.058 60.058 59.718 0.340 RESID 51 (W): CB 29.781 29.781 30.508 -0.727 RESID 51 (W): H 8.125 8.125 7.595 0.530 RESID 52 (T): N 113.180 113.180 115.848 -2.668 RESID 52 (T): HA 3.787 3.787 3.167 0.620 RESID 52 (T): C 176.309 176.309 175.967 0.342 RESID 52 (T): CA 66.473 66.473 64.171 2.302 RESID 52 (T): CB 68.865 68.865 67.461 1.404 RESID 52 (T): H 8.079 8.079 7.931 0.148 RESID 53 (V): N 119.953 119.953 121.094 -1.141 RESID 53 (V): HA 3.648 3.648 3.749 -0.101 RESID 53 (V): C 177.252 177.252 176.752 0.500 RESID 53 (V): CA 66.086 66.086 65.191 0.895 RESID 53 (V): CB 31.704 31.704 31.654 0.050 RESID 53 (V): H 7.913 7.913 7.898 0.015 RESID 54 (F): N 118.204 118.204 118.716 -0.512 RESID 54 (F): HA 4.247 4.247 4.416 -0.169 RESID 54 (F): C 177.144 177.144 176.214 0.930 RESID 54 (F): CA 60.454 60.454 59.625 0.829 RESID 54 (F): CB 39.116 39.116 37.892 1.224 RESID 54 (F): H 8.030 8.030 7.893 0.137 RESID 55 (R): N 117.725 117.725 117.276 0.449 RESID 55 (R): HA 3.884 3.884 4.395 -0.511 RESID 55 (R): C 177.443 177.443 176.367 1.076 RESID 55 (R): CA 57.554 57.554 56.757 0.797 RESID 55 (R): CB 29.807 29.807 31.563 -1.756 RESID 55 (R): H 8.034 8.034 7.659 0.375 RESID 56 (K): N 118.622 118.622 118.477 0.145 RESID 56 (K): HA 4.164 4.164 4.371 -0.207 RESID 56 (K): C 177.418 177.418 177.360 0.058 RESID 56 (K): CA 57.517 57.517 56.702 0.815 RESID 56 (K): CB 32.808 32.808 33.838 -1.030 RESID 56 (K): H 7.804 7.804 7.575 0.229 RESID 57 (K): N 118.937 118.937 118.412 0.525 RESID 57 (K): HA 4.258 4.258 3.724 0.534 RESID 57 (K): C 177.029 177.029 176.360 0.669 RESID 57 (K): CA 56.610 56.610 58.350 -1.740 RESID 57 (K): CB 32.878 32.878 31.837 1.041 RESID 57 (K): H 7.974 7.974 8.540 -0.566 RESID 58 (G): N 107.785 107.785 106.175 1.610 RESID 58 (G): C 173.543 173.543 173.866 -0.323 RESID 58 (G): CA 45.473 45.473 44.675 0.798 RESID 58 (G): H 8.136 8.136 8.301 -0.165 RESID 59 (H): N 117.024 117.024 116.600 0.424 RESID 59 (H): HA 4.622 4.622 4.608 0.014 RESID 59 (H): C 174.183 174.183 174.220 -0.037 RESID 59 (H): CA 55.281 55.281 55.096 0.185 RESID 59 (H): CB 29.081 29.081 30.978 -1.897 RESID 59 (H): H 8.163 8.163 7.869 0.294 RESID 60 (H): N 118.841 118.841 116.853 1.988 RESID 60 (H): HA 4.630 4.630 4.724 -0.094 RESID 60 (H): C 174.157 174.157 173.962 0.195 RESID 60 (H): CA 55.340 55.340 56.800 -1.460 RESID 60 (H): CB 29.104 29.104 31.406 -2.302 RESID 60 (H): H 8.507 8.507 8.252 0.255 RESID 61 (H): N 119.636 119.636 116.483 3.153 RESID 61 (H): HA 4.654 4.654 4.621 0.033 RESID 61 (H): C 174.095 174.095 174.005 0.090 RESID 61 (H): CA 55.329 55.329 56.505 -1.176 RESID 61 (H): CB 29.234 29.234 31.202 -1.968 RESID 61 (H): H 8.613 8.613 8.433 0.180 RESID 62 (H): N 120.286 120.286 119.096 1.190 RESID 62 (H): HA 4.660 4.660 4.328 0.332 RESID 62 (H): C 173.928 173.928 173.493 0.435 RESID 62 (H): CA 55.356 55.356 57.185 -1.829 RESID 62 (H): CB 29.329 29.329 28.230 1.099 RESID 62 (H): H 8.680 8.680 8.318 0.362 RESID 63 (H): N 120.408 120.408 120.645 -0.237 RESID 63 (H): HA 4.649 4.649 4.769 -0.120 RESID 63 (H): C 173.437 173.437 174.199 -0.762 RESID 63 (H): CA 55.564 55.564 56.135 -0.571 RESID 63 (H): CB 29.483 29.483 29.913 -0.430 RESID 63 (H): H 8.541 8.541 8.526 0.015 N HA C CA CB H RESID 3 (E): 2.738 0.261 -0.461 -0.910 -0.542 0.144 RESID 4 (G): 0.477 ----- 0.148 0.647 ----- 0.001 RESID 5 (G): -3.704 ----- -1.470 -0.301 ----- -0.084 RESID 6 (D): -6.807 -0.177 -0.272 0.671 -0.364 0.252 RESID 7 (F): 2.726 0.425 0.719 -0.346 1.234 0.250 RESID 8 (D): -0.574 0.095 -0.023 -1.246 -2.483 0.323 RESID 9 (N): -6.679 0.442 0.786 1.289 -0.266 -0.554 RESID 10 (Y): 0.530 0.197 -0.660 -1.234 2.107 0.340 RESID 11 (Y): -2.041 0.153 -0.195 -0.899 0.077 -0.801 RESID 12 (G): 0.078 ----- -1.039 -0.308 ----- -0.435 RESID 13 (A): 0.957 0.145 -1.145 -0.590 0.554 -0.316 RESID 14 (D): -0.713 0.244 -2.832 -2.998 -1.183 -0.311 RESID 15 (N): 0.788 0.181 -0.352 -1.683 0.062 0.531 RESID 16 (Q): 3.770 0.121 0.981 1.465 0.511 0.628 RESID 17 (S): -0.083 -0.302 0.674 2.447 -1.365 0.165 RESID 18 (E): 0.203 0.024 0.732 -0.607 1.515 -0.343 RESID 19 (C): -4.707 -0.109 1.051 0.465 -0.743 -0.403 RESID 20 (E): 3.537 0.275 1.142 -0.647 1.275 -0.370 RESID 21 (Y): 1.464 -0.859 1.058 1.902 0.259 -0.055 RESID 22 (T): -1.072 -0.251 -0.356 0.273 0.021 -0.211 RESID 23 (D): -3.518 0.019 -0.233 -1.453 -0.909 -0.714 RESID 24 (W): 6.196 -0.384 1.416 3.062 -0.483 0.553 RESID 25 (K): -4.089 0.776 -0.310 1.159 0.134 0.737 RESID 26 (S): -7.337 0.300 0.377 -1.055 0.614 -0.150 RESID 27 (S): 2.897 0.095 1.494 -0.137 1.279 -0.409 RESID 28 (G): 4.764 ----- 0.586 0.591 ----- 0.362 RESID 29 (A): -0.389 -0.428 -1.045 -0.594 0.331 0.081 RESID 30 (L): 1.252 -0.655 -0.581 1.894 0.021 -0.153 RESID 31 (I): -2.282 -0.205 ----- 1.126 -0.444 0.287 RESID 32 (P): ----- -0.415 ----- 2.511 0.049 ----- RESID 33 (A): -2.047 -0.379 1.520 2.679 -1.993 -0.122 RESID 34 (I): 0.917 -0.578 1.486 2.903 -2.426 0.839 RESID 35 (Y): -1.740 -0.144 1.897 0.773 -0.656 0.548 RESID 36 (M): -1.256 0.148 1.227 0.881 -0.645 0.447 RESID 37 (L): -0.614 -0.113 1.412 1.799 1.086 0.239 RESID 38 (V): 2.352 -0.815 1.978 5.390 -1.021 1.092 RESID 39 (F): -2.242 0.057 2.718 0.161 -0.583 0.872 RESID 40 (L): 8.579 -0.163 3.207 3.310 0.054 1.437 RESID 41 (L): -2.099 -0.678 2.174 3.261 -0.109 1.063 RESID 42 (G): -4.179 ----- 0.657 0.623 ----- -0.211 RESID 43 (T): -2.277 -0.245 0.013 0.980 -0.338 0.028 RESID 44 (T): -6.891 0.382 0.496 -2.102 0.946 0.100 RESID 45 (G): 2.854 ----- 1.551 1.569 ----- -0.065 RESID 46 (N): -0.678 -0.165 1.913 1.709 1.275 -0.002 RESID 47 (G): -0.702 ----- 0.787 1.696 ----- 0.519 RESID 48 (L): -1.442 -0.425 1.312 1.711 -0.196 0.327 RESID 49 (V): 0.526 0.094 2.423 1.639 0.335 -0.429 RESID 50 (L): 2.600 -0.626 0.912 2.123 -1.613 -0.009 RESID 51 (W): -3.454 -0.234 -0.167 0.340 -0.727 0.530 RESID 52 (T): -2.668 0.620 0.342 2.302 1.404 0.148 RESID 53 (V): -1.141 -0.101 0.500 0.895 0.050 0.015 RESID 54 (F): -0.512 -0.169 0.930 0.829 1.224 0.137 RESID 55 (R): 0.449 -0.511 1.076 0.797 -1.756 0.375 RESID 56 (K): 0.145 -0.207 0.058 0.815 -1.030 0.229 RESID 57 (K): 0.525 0.534 0.669 -1.740 1.041 -0.566 RESID 58 (G): 1.610 ----- -0.323 0.798 ----- -0.165 RESID 59 (H): 0.424 0.014 -0.037 0.185 -1.897 0.294 RESID 60 (H): 1.988 -0.094 0.195 -1.460 -2.302 0.255 RESID 61 (H): 3.153 0.033 0.090 -1.176 -1.968 0.180 RESID 62 (H): 1.190 0.332 0.435 -1.829 1.099 0.362 RESID 63 (H): -0.237 -0.120 -0.762 -0.571 -0.430 0.015 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 61 Average Difference: 0.250 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 67 Average Difference: 0.019 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 60 Average Difference: -0.515 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.669 ppm Count: 62 Average Difference: -0.570 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 54 Average Difference: 0.179 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 61 Average Difference: -0.133 +/- 0.445 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.184 2.248 RESID 2 (E): HA 4.409 4.409 4.099 0.310 RESID 2 (E): C 175.510 175.510 174.776 0.734 RESID 2 (E): CA 56.216 56.216 58.365 -2.149 RESID 2 (E): CB 29.538 29.538 28.845 0.693 RESID 2 (E): H 8.824 8.824 8.861 -0.037 RESID 3 (E): N 121.813 121.813 118.724 3.089 RESID 3 (E): HA 4.378 4.378 4.379 -0.001 RESID 3 (E): C 176.299 176.299 175.088 1.211 RESID 3 (E): CA 56.292 56.292 55.934 0.359 RESID 3 (E): CB 29.452 29.452 30.858 -1.405 RESID 3 (E): H 8.546 8.546 8.180 0.366 RESID 4 (G): N 109.619 109.619 111.359 -1.740 RESID 4 (G): C 174.449 174.449 173.543 0.906 RESID 4 (G): CA 45.530 45.530 44.832 0.698 RESID 4 (G): H 8.463 8.463 8.545 -0.082 RESID 5 (G): N 108.241 108.241 108.490 -0.249 RESID 5 (G): C 173.965 173.965 173.017 0.948 RESID 5 (G): CA 45.452 45.452 45.036 0.416 RESID 5 (G): H 8.220 8.220 7.699 0.521 RESID 6 (D): N 119.184 119.184 118.943 0.241 RESID 6 (D): HA 4.598 4.598 4.264 0.334 RESID 6 (D): C 175.801 175.801 175.490 0.311 RESID 6 (D): CA 53.912 53.912 54.695 -0.783 RESID 6 (D): CB 39.335 39.335 40.729 -1.394 RESID 6 (D): H 8.329 8.329 8.050 0.279 RESID 7 (F): N 119.589 119.589 114.345 5.244 RESID 7 (F): HA 4.480 4.480 3.993 0.487 RESID 7 (F): C 175.881 175.881 174.963 0.918 RESID 7 (F): CA 58.821 58.821 57.762 1.059 RESID 7 (F): CB 39.082 39.082 36.632 2.450 RESID 7 (F): H 8.342 8.342 7.337 1.005 RESID 8 (D): N 118.430 118.430 120.049 -1.619 RESID 8 (D): HA 4.456 4.456 4.535 -0.079 RESID 8 (D): C 175.642 175.642 175.621 0.021 RESID 8 (D): CA 54.603 54.603 55.468 -0.865 RESID 8 (D): CB 38.584 38.584 41.851 -3.267 RESID 8 (D): H 8.223 8.223 7.779 0.444 RESID 9 (N): N 117.097 117.097 122.795 -5.698 RESID 9 (N): HA 4.559 4.559 4.598 -0.039 RESID 9 (N): C 175.264 175.264 176.191 -0.927 RESID 9 (N): CA 53.844 53.844 53.915 -0.071 RESID 9 (N): CB 38.715 38.715 39.225 -0.510 RESID 9 (N): H 8.069 8.069 8.503 -0.434 RESID 10 (Y): N 119.007 119.007 120.124 -1.117 RESID 10 (Y): HA 4.349 4.349 4.158 0.191 RESID 10 (Y): C 175.387 175.387 178.380 -2.993 RESID 10 (Y): CA 59.194 59.194 60.974 -1.780 RESID 10 (Y): CB 38.828 38.828 37.678 1.151 RESID 10 (Y): H 7.901 7.901 8.048 -0.147 RESID 11 (Y): N 117.992 117.992 119.910 -1.918 RESID 11 (Y): HA 4.443 4.443 4.068 0.375 RESID 11 (Y): C 175.765 175.765 177.935 -2.170 RESID 11 (Y): CA 58.372 58.372 61.019 -2.647 RESID 11 (Y): CB 38.794 38.794 37.321 1.473 RESID 11 (Y): H 7.885 7.885 8.124 -0.239 RESID 12 (G): N 108.601 108.601 103.741 4.860 RESID 12 (G): C 173.934 173.934 174.961 -1.027 RESID 12 (G): CA 45.489 45.489 45.804 -0.315 RESID 12 (G): H 7.861 7.861 8.176 -0.315 RESID 13 (A): N 122.926 122.926 125.222 -2.296 RESID 13 (A): HA 4.279 4.279 3.795 0.484 RESID 13 (A): C 177.457 177.457 179.169 -1.712 RESID 13 (A): CA 52.782 52.782 54.891 -2.109 RESID 13 (A): CB 19.447 19.447 17.275 2.172 RESID 13 (A): H 7.985 7.985 8.323 -0.338 RESID 14 (D): N 117.380 117.380 122.203 -4.823 RESID 14 (D): HA 4.640 4.640 4.358 0.282 RESID 14 (D): C 175.428 175.428 178.171 -2.743 RESID 14 (D): CA 53.672 53.672 56.704 -3.032 RESID 14 (D): CB 39.365 39.365 40.480 -1.115 RESID 14 (D): H 8.330 8.330 8.489 -0.159 RESID 15 (N): N 118.465 118.465 117.630 0.835 RESID 15 (N): HA 4.639 4.639 4.439 0.200 RESID 15 (N): C 175.467 175.467 175.876 -0.409 RESID 15 (N): CA 53.657 53.657 55.338 -1.681 RESID 15 (N): CB 38.968 38.968 38.771 0.197 RESID 15 (N): H 8.207 8.207 8.276 -0.069 RESID 16 (Q): N 119.741 119.741 117.492 2.249 RESID 16 (Q): HA 4.315 4.315 4.471 -0.156 RESID 16 (Q): C 176.350 176.350 175.491 0.859 RESID 16 (Q): CA 56.640 56.640 55.313 1.327 RESID 16 (Q): CB 29.096 29.096 28.692 0.404 RESID 16 (Q): H 8.292 8.292 7.928 0.364 RESID 17 (S): N 115.772 115.772 116.145 -0.373 RESID 17 (S): HA 4.390 4.390 4.673 -0.283 RESID 17 (S): C 174.799 174.799 173.231 1.568 RESID 17 (S): CA 59.165 59.165 57.111 2.054 RESID 17 (S): CB 63.651 63.651 65.676 -2.025 RESID 17 (S): H 8.224 8.224 8.169 0.055 RESID 18 (E): N 121.211 121.211 120.675 0.536 RESID 18 (E): HA 4.318 4.318 4.196 0.122 RESID 18 (E): C 176.201 176.201 175.747 0.454 RESID 18 (E): CA 56.725 56.725 58.228 -1.504 RESID 18 (E): CB 28.965 28.965 29.207 -0.242 RESID 18 (E): H 8.285 8.285 8.701 -0.416 RESID 19 (C): N 118.653 118.653 123.346 -4.693 RESID 19 (C): HA 4.423 4.423 4.647 -0.224 RESID 19 (C): C 174.698 174.698 174.024 0.674 RESID 19 (C): CA 59.075 59.075 59.386 -0.311 RESID 19 (C): CB 27.850 27.850 29.305 -1.454 RESID 19 (C): H 8.202 8.202 8.608 -0.406 RESID 20 (E): N 121.851 121.851 119.137 2.714 RESID 20 (E): HA 4.265 4.265 4.520 -0.255 RESID 20 (E): C 176.100 176.100 175.639 0.461 RESID 20 (E): CA 56.822 56.822 56.163 0.659 RESID 20 (E): CB 28.976 28.976 30.686 -1.710 RESID 20 (E): H 8.349 8.349 8.719 -0.370 RESID 21 (Y): N 118.491 118.491 118.557 -0.066 RESID 21 (Y): HA 4.418 4.418 4.920 -0.502 RESID 21 (Y): C 175.881 175.881 176.764 -0.883 RESID 21 (Y): CA 58.731 58.731 59.639 -0.908 RESID 21 (Y): CB 38.626 38.626 38.897 -0.271 RESID 21 (Y): H 7.974 7.974 8.306 -0.332 RESID 22 (T): N 112.161 112.161 112.467 -0.306 RESID 22 (T): HA 4.105 4.105 4.310 -0.205 RESID 22 (T): C 174.666 174.666 174.580 0.086 RESID 22 (T): CA 63.190 63.190 62.794 0.396 RESID 22 (T): CB 69.306 69.306 69.053 0.253 RESID 22 (T): H 7.747 7.747 8.390 -0.643 RESID 23 (D): N 120.529 120.529 126.293 -5.764 RESID 23 (D): HA 4.654 4.654 4.633 0.021 RESID 23 (D): C 176.119 176.119 175.656 0.463 RESID 23 (D): CA 53.903 53.903 55.859 -1.956 RESID 23 (D): CB 39.138 39.138 39.496 -0.358 RESID 23 (D): H 8.114 8.114 8.927 -0.813 RESID 24 (W): N 121.466 121.466 116.018 5.448 RESID 24 (W): HA 4.476 4.476 4.693 -0.217 RESID 24 (W): C 176.578 176.578 176.062 0.516 RESID 24 (W): CA 58.311 58.311 57.877 0.434 RESID 24 (W): CB 29.186 29.186 31.133 -1.947 RESID 24 (W): H 8.034 8.034 7.924 0.110 RESID 25 (K): N 119.430 119.430 119.595 -0.165 RESID 25 (K): HA 4.045 4.045 2.650 1.395 RESID 25 (K): C 176.798 176.798 177.273 -0.475 RESID 25 (K): CA 57.761 57.761 57.916 -0.155 RESID 25 (K): CB 32.409 32.409 30.713 1.696 RESID 25 (K): H 7.880 7.880 6.269 1.611 RESID 26 (S): N 113.780 113.780 113.877 -0.097 RESID 26 (S): HA 4.461 4.461 4.551 -0.090 RESID 26 (S): C 174.957 174.957 174.087 0.870 RESID 26 (S): CA 58.760 58.760 59.679 -0.919 RESID 26 (S): CB 63.889 63.889 64.041 -0.152 RESID 26 (S): H 7.893 7.893 8.065 -0.172 RESID 27 (S): N 116.730 116.730 114.885 1.845 RESID 27 (S): HA 4.328 4.328 4.259 0.069 RESID 27 (S): C 175.563 175.563 174.202 1.361 RESID 27 (S): CA 59.856 59.856 59.678 0.178 RESID 27 (S): CB 63.819 63.819 62.650 1.169 RESID 27 (S): H 8.137 8.137 8.405 -0.268 RESID 28 (G): N 110.734 110.734 104.916 5.818 RESID 28 (G): C 174.314 174.314 173.254 1.060 RESID 28 (G): CA 46.125 46.125 45.515 0.610 RESID 28 (G): H 8.477 8.477 8.131 0.346 RESID 29 (A): N 121.690 121.690 120.985 0.705 RESID 29 (A): HA 4.289 4.289 4.508 -0.219 RESID 29 (A): C 177.330 177.330 176.473 0.857 RESID 29 (A): CA 53.174 53.174 52.337 0.837 RESID 29 (A): CB 19.884 19.884 19.557 0.327 RESID 29 (A): H 8.189 8.189 7.860 0.329 RESID 30 (L): N 117.292 117.292 118.898 -1.606 RESID 30 (L): HA 4.079 4.079 4.682 -0.603 RESID 30 (L): C 177.377 177.377 177.057 0.320 RESID 30 (L): CA 58.234 58.234 56.049 2.185 RESID 30 (L): CB 42.414 42.414 42.772 -0.358 RESID 30 (L): H 7.873 7.873 7.929 -0.056 RESID 31 (I): N 116.517 116.517 117.716 -1.199 RESID 31 (I): HA 3.883 3.883 4.489 -0.606 RESID 31 (I): CA 66.266 66.266 63.145 3.121 RESID 31 (I): CB 34.756 34.756 35.306 -0.550 RESID 31 (I): H 8.262 8.262 7.944 0.318 RESID 32 (P): HA 4.212 4.212 4.670 -0.458 RESID 32 (P): CA 65.993 65.993 63.092 2.901 RESID 32 (P): CB 30.992 30.992 30.848 0.144 RESID 33 (A): N 118.208 118.208 119.625 -1.417 RESID 33 (A): HA 4.066 4.066 4.471 -0.405 RESID 33 (A): C 178.814 178.814 176.609 2.205 RESID 33 (A): CA 55.689 55.689 52.414 3.275 RESID 33 (A): CB 18.379 18.379 20.072 -1.693 RESID 33 (A): H 7.613 7.613 7.932 -0.319 RESID 34 (I): N 117.730 117.730 117.301 0.429 RESID 34 (I): HA 3.665 3.665 4.198 -0.533 RESID 34 (I): C 177.826 177.826 175.976 1.850 RESID 34 (I): CA 65.154 65.154 62.069 3.085 RESID 34 (I): CB 37.283 37.283 40.355 -3.072 RESID 34 (I): H 8.259 8.259 7.415 0.844 RESID 35 (Y): N 118.693 118.693 119.693 -1.000 RESID 35 (Y): HA 4.093 4.093 4.425 -0.332 RESID 35 (Y): C 177.885 177.885 176.306 1.579 RESID 35 (Y): CA 61.638 61.638 59.973 1.665 RESID 35 (Y): CB 37.924 37.924 40.189 -2.265 RESID 35 (Y): H 8.347 8.347 7.760 0.587 RESID 36 (M): N 117.356 117.356 119.692 -2.336 RESID 36 (M): HA 4.220 4.220 3.853 0.367 RESID 36 (M): C 177.903 177.903 176.304 1.599 RESID 36 (M): CA 58.653 58.653 58.331 0.322 RESID 36 (M): CB 32.172 32.172 32.884 -0.712 RESID 36 (M): H 8.252 8.252 7.450 0.802 RESID 37 (L): N 119.978 119.978 116.652 3.326 RESID 37 (L): HA 4.028 4.028 4.174 -0.146 RESID 37 (L): C 178.393 178.393 175.904 2.489 RESID 37 (L): CA 58.642 58.642 55.187 3.455 RESID 37 (L): CB 41.989 41.989 39.619 2.370 RESID 37 (L): H 8.301 8.301 8.259 0.042 RESID 38 (V): N 117.991 117.991 114.896 3.095 RESID 38 (V): HA 3.502 3.502 4.182 -0.680 RESID 38 (V): C 177.962 177.962 176.072 1.890 RESID 38 (V): CA 67.155 67.155 62.818 4.337 RESID 38 (V): CB 31.415 31.415 34.242 -2.828 RESID 38 (V): H 8.414 8.414 7.493 0.921 RESID 39 (F): N 119.830 119.830 121.632 -1.802 RESID 39 (F): HA 4.178 4.178 4.186 -0.008 RESID 39 (F): C 178.233 178.233 175.359 2.874 RESID 39 (F): CA 61.503 61.503 60.387 1.116 RESID 39 (F): CB 39.058 39.058 39.687 -0.629 RESID 39 (F): H 8.337 8.337 7.584 0.753 RESID 40 (L): N 119.985 119.985 110.655 9.330 RESID 40 (L): HA 3.966 3.966 4.323 -0.357 RESID 40 (L): C 179.279 179.279 175.305 3.974 RESID 40 (L): CA 57.872 57.872 53.809 4.063 RESID 40 (L): CB 42.387 42.387 43.256 -0.869 RESID 40 (L): H 8.603 8.603 7.032 1.571 RESID 41 (L): N 118.649 118.649 121.367 -2.718 RESID 41 (L): HA 4.044 4.044 4.503 -0.459 RESID 41 (L): C 178.670 178.670 176.083 2.587 RESID 41 (L): CA 57.683 57.683 54.792 2.891 RESID 41 (L): CB 41.931 41.931 42.884 -0.953 RESID 41 (L): H 8.486 8.486 7.447 1.039 RESID 42 (G): N 105.262 105.262 110.812 -5.550 RESID 42 (G): C 174.814 174.814 174.013 0.801 RESID 42 (G): CA 46.405 46.405 45.989 0.416 RESID 42 (G): H 8.289 8.289 8.392 -0.103 RESID 43 (T): N 111.955 111.955 114.919 -2.964 RESID 43 (T): HA 4.243 4.243 4.520 -0.277 RESID 43 (T): C 175.888 175.888 175.658 0.230 RESID 43 (T): CA 63.505 63.505 62.358 1.147 RESID 43 (T): CB 69.598 69.598 69.639 -0.041 RESID 43 (T): H 7.891 7.891 7.755 0.136 RESID 44 (T): N 111.997 111.997 118.750 -6.753 RESID 44 (T): HA 4.320 4.320 4.104 0.216 RESID 44 (T): C 175.543 175.543 176.324 -0.781 RESID 44 (T): CA 63.009 63.009 64.960 -1.951 RESID 44 (T): CB 69.881 69.881 68.483 1.398 RESID 44 (T): H 7.740 7.740 8.198 -0.458 RESID 45 (G): N 109.564 109.564 109.972 -0.408 RESID 45 (G): C 174.928 174.928 175.216 -0.288 RESID 45 (G): CA 46.420 46.420 46.678 -0.259 RESID 45 (G): H 8.243 8.243 8.400 -0.157 RESID 46 (N): N 117.851 117.851 119.481 -1.630 RESID 46 (N): HA 4.717 4.717 4.831 -0.114 RESID 46 (N): C 176.127 176.127 177.082 -0.955 RESID 46 (N): CA 54.614 54.614 52.876 1.738 RESID 46 (N): CB 39.311 39.311 39.168 0.143 RESID 46 (N): H 8.170 8.170 7.772 0.398 RESID 47 (G): N 108.287 108.287 108.831 -0.544 RESID 47 (G): C 174.612 174.612 174.996 -0.384 RESID 47 (G): CA 47.241 47.241 45.327 1.914 RESID 47 (G): H 8.663 8.663 7.465 1.198 RESID 48 (L): N 120.479 120.479 121.233 -0.754 RESID 48 (L): HA 4.268 4.268 4.716 -0.448 RESID 48 (L): C 179.407 179.407 177.900 1.507 RESID 48 (L): CA 57.592 57.592 55.328 2.264 RESID 48 (L): CB 41.738 41.738 42.489 -0.751 RESID 48 (L): H 8.149 8.149 7.864 0.285 RESID 49 (V): N 119.968 119.968 116.738 3.230 RESID 49 (V): HA 3.816 3.816 4.119 -0.303 RESID 49 (V): C 177.444 177.444 176.933 0.511 RESID 49 (V): CA 65.943 65.943 65.216 0.727 RESID 49 (V): CB 31.678 31.678 31.702 -0.024 RESID 49 (V): H 7.969 7.969 7.341 0.628 RESID 50 (L): N 119.329 119.329 116.057 3.272 RESID 50 (L): HA 4.012 4.012 4.529 -0.517 RESID 50 (L): C 178.085 178.085 176.982 1.103 RESID 50 (L): CA 57.917 57.917 55.437 2.480 RESID 50 (L): CB 41.706 41.706 40.887 0.819 RESID 50 (L): H 7.814 7.814 8.014 -0.200 RESID 51 (W): N 118.186 118.186 120.873 -2.687 RESID 51 (W): HA 4.489 4.489 4.660 -0.171 RESID 51 (W): C 177.377 177.377 177.477 -0.100 RESID 51 (W): CA 60.058 60.058 58.013 2.045 RESID 51 (W): CB 29.781 29.781 30.469 -0.688 RESID 51 (W): H 8.125 8.125 7.438 0.687 RESID 52 (T): N 113.180 113.180 114.881 -1.701 RESID 52 (T): HA 3.787 3.787 2.882 0.905 RESID 52 (T): C 176.309 176.309 176.604 -0.295 RESID 52 (T): CA 66.473 66.473 65.655 0.818 RESID 52 (T): CB 68.865 68.865 68.159 0.706 RESID 52 (T): H 8.079 8.079 7.865 0.214 RESID 53 (V): N 119.953 119.953 120.987 -1.034 RESID 53 (V): HA 3.648 3.648 3.543 0.105 RESID 53 (V): C 177.252 177.252 177.651 -0.399 RESID 53 (V): CA 66.086 66.086 66.216 -0.130 RESID 53 (V): CB 31.704 31.704 31.625 0.079 RESID 53 (V): H 7.913 7.913 7.601 0.312 RESID 54 (F): N 118.204 118.204 118.901 -0.697 RESID 54 (F): HA 4.247 4.247 4.126 0.121 RESID 54 (F): C 177.144 177.144 177.114 0.030 RESID 54 (F): CA 60.454 60.454 61.533 -1.079 RESID 54 (F): CB 39.116 39.116 38.966 0.150 RESID 54 (F): H 8.030 8.030 7.362 0.668 RESID 55 (R): N 117.725 117.725 116.548 1.177 RESID 55 (R): HA 3.884 3.884 4.067 -0.183 RESID 55 (R): C 177.443 177.443 178.734 -1.291 RESID 55 (R): CA 57.554 57.554 58.049 -0.495 RESID 55 (R): CB 29.807 29.807 29.450 0.357 RESID 55 (R): H 8.034 8.034 7.797 0.237 RESID 56 (K): N 118.622 118.622 119.829 -1.207 RESID 56 (K): HA 4.164 4.164 4.142 0.022 RESID 56 (K): C 177.418 177.418 178.429 -1.011 RESID 56 (K): CA 57.517 57.517 57.766 -0.249 RESID 56 (K): CB 32.808 32.808 32.048 0.760 RESID 56 (K): H 7.804 7.804 7.734 0.070 RESID 57 (K): N 118.937 118.937 118.348 0.589 RESID 57 (K): HA 4.258 4.258 4.012 0.246 RESID 57 (K): C 177.029 177.029 177.180 -0.151 RESID 57 (K): CA 56.610 56.610 57.559 -0.949 RESID 57 (K): CB 32.878 32.878 32.257 0.621 RESID 57 (K): H 7.974 7.974 7.820 0.154 RESID 58 (G): N 107.785 107.785 107.108 0.677 RESID 58 (G): C 173.543 173.543 174.721 -1.178 RESID 58 (G): CA 45.473 45.473 45.269 0.204 RESID 58 (G): H 8.136 8.136 7.627 0.509 RESID 59 (H): N 117.024 117.024 116.217 0.807 RESID 59 (H): HA 4.622 4.622 3.840 0.782 RESID 59 (H): C 174.183 174.183 174.689 -0.506 RESID 59 (H): CA 55.281 55.281 55.918 -0.637 RESID 59 (H): CB 29.081 29.081 29.595 -0.514 RESID 59 (H): H 8.163 8.163 8.095 0.068 RESID 60 (H): N 118.841 118.841 116.631 2.210 RESID 60 (H): HA 4.630 4.630 4.087 0.543 RESID 60 (H): C 174.157 174.157 173.637 0.520 RESID 60 (H): CA 55.340 55.340 56.533 -1.193 RESID 60 (H): CB 29.104 29.104 30.005 -0.901 RESID 60 (H): H 8.507 8.507 8.400 0.107 RESID 61 (H): N 119.636 119.636 122.815 -3.179 RESID 61 (H): HA 4.654 4.654 4.779 -0.125 RESID 61 (H): C 174.095 174.095 175.352 -1.257 RESID 61 (H): CA 55.329 55.329 55.205 0.124 RESID 61 (H): CB 29.234 29.234 30.776 -1.542 RESID 61 (H): H 8.613 8.613 7.872 0.741 RESID 62 (H): N 120.286 120.286 122.741 -2.455 RESID 62 (H): HA 4.660 4.660 4.834 -0.174 RESID 62 (H): C 173.928 173.928 175.391 -1.463 RESID 62 (H): CA 55.356 55.356 56.647 -1.291 RESID 62 (H): CB 29.329 29.329 30.388 -1.059 RESID 62 (H): H 8.680 8.680 8.708 -0.028 RESID 63 (H): N 120.408 120.408 124.809 -4.401 RESID 63 (H): HA 4.649 4.649 4.571 0.078 RESID 63 (H): C 173.437 173.437 174.312 -0.875 RESID 63 (H): CA 55.564 55.564 56.077 -0.513 RESID 63 (H): CB 29.483 29.483 28.831 0.652 RESID 63 (H): H 8.541 8.541 8.573 -0.032 N HA C CA CB H RESID 3 (E): 3.089 -0.001 1.211 0.359 -1.405 0.366 RESID 4 (G): -1.740 ----- 0.906 0.698 ----- -0.082 RESID 5 (G): -0.249 ----- 0.948 0.416 ----- 0.521 RESID 6 (D): 0.241 0.334 0.311 -0.783 -1.394 0.279 RESID 7 (F): 5.244 0.487 0.918 1.059 2.450 1.005 RESID 8 (D): -1.619 -0.079 0.021 -0.865 -3.267 0.444 RESID 9 (N): -5.698 -0.039 -0.927 -0.071 -0.510 -0.434 RESID 10 (Y): -1.117 0.191 -2.993 -1.780 1.151 -0.147 RESID 11 (Y): -1.918 0.375 -2.170 -2.647 1.473 -0.239 RESID 12 (G): 4.860 ----- -1.027 -0.315 ----- -0.315 RESID 13 (A): -2.296 0.484 -1.712 -2.109 2.172 -0.338 RESID 14 (D): -4.823 0.282 -2.743 -3.032 -1.115 -0.159 RESID 15 (N): 0.835 0.200 -0.409 -1.681 0.197 -0.069 RESID 16 (Q): 2.249 -0.156 0.859 1.327 0.404 0.364 RESID 17 (S): -0.373 -0.283 1.568 2.054 -2.025 0.055 RESID 18 (E): 0.536 0.122 0.454 -1.504 -0.242 -0.416 RESID 19 (C): -4.693 -0.224 0.674 -0.311 -1.454 -0.406 RESID 20 (E): 2.714 -0.255 0.461 0.659 -1.710 -0.370 RESID 21 (Y): -0.066 -0.502 -0.883 -0.908 -0.271 -0.332 RESID 22 (T): -0.306 -0.205 0.086 0.396 0.253 -0.643 RESID 23 (D): -5.764 0.021 0.463 -1.956 -0.358 -0.813 RESID 24 (W): 5.448 -0.217 0.516 0.434 -1.947 0.110 RESID 25 (K): -0.165 1.395 -0.475 -0.155 1.696 1.611 RESID 26 (S): -0.097 -0.090 0.870 -0.919 -0.152 -0.172 RESID 27 (S): 1.845 0.069 1.361 0.178 1.169 -0.268 RESID 28 (G): 5.818 ----- 1.060 0.610 ----- 0.346 RESID 29 (A): 0.705 -0.219 0.857 0.837 0.327 0.329 RESID 30 (L): -1.606 -0.603 0.320 2.185 -0.358 -0.056 RESID 31 (I): -1.199 -0.606 ----- 3.121 -0.550 0.318 RESID 32 (P): ----- -0.458 ----- 2.901 0.144 ----- RESID 33 (A): -1.417 -0.405 2.205 3.275 -1.693 -0.319 RESID 34 (I): 0.429 -0.533 1.850 3.085 -3.072 0.844 RESID 35 (Y): -1.000 -0.332 1.579 1.665 -2.265 0.587 RESID 36 (M): -2.336 0.367 1.599 0.322 -0.712 0.802 RESID 37 (L): 3.326 -0.146 2.489 3.455 2.370 0.042 RESID 38 (V): 3.095 -0.680 1.890 4.337 -2.828 0.921 RESID 39 (F): -1.802 -0.008 2.874 1.116 -0.629 0.753 RESID 40 (L): 9.330 -0.357 3.974 4.063 -0.869 1.571 RESID 41 (L): -2.718 -0.459 2.587 2.891 -0.953 1.039 RESID 42 (G): -5.550 ----- 0.801 0.416 ----- -0.103 RESID 43 (T): -2.964 -0.277 0.230 1.147 -0.041 0.136 RESID 44 (T): -6.753 0.216 -0.781 -1.951 1.398 -0.458 RESID 45 (G): -0.408 ----- -0.288 -0.259 ----- -0.157 RESID 46 (N): -1.630 -0.114 -0.955 1.738 0.143 0.398 RESID 47 (G): -0.544 ----- -0.384 1.914 ----- 1.198 RESID 48 (L): -0.754 -0.448 1.507 2.264 -0.751 0.285 RESID 49 (V): 3.230 -0.303 0.511 0.727 -0.024 0.628 RESID 50 (L): 3.272 -0.517 1.103 2.480 0.819 -0.200 RESID 51 (W): -2.687 -0.171 -0.100 2.045 -0.688 0.687 RESID 52 (T): -1.701 0.905 -0.295 0.818 0.706 0.214 RESID 53 (V): -1.034 0.105 -0.399 -0.130 0.079 0.312 RESID 54 (F): -0.697 0.121 0.030 -1.079 0.150 0.668 RESID 55 (R): 1.177 -0.183 -1.291 -0.495 0.357 0.237 RESID 56 (K): -1.207 0.022 -1.011 -0.249 0.760 0.070 RESID 57 (K): 0.589 0.246 -0.151 -0.949 0.621 0.154 RESID 58 (G): 0.677 ----- -1.178 0.204 ----- 0.509 RESID 59 (H): 0.807 0.782 -0.506 -0.637 -0.514 0.068 RESID 60 (H): 2.210 0.543 0.520 -1.193 -0.901 0.107 RESID 61 (H): -3.179 -0.125 -1.257 0.124 -1.542 0.741 RESID 62 (H): -2.455 -0.174 -1.463 -1.291 -1.059 -0.028 RESID 63 (H): -4.401 0.078 -0.875 -0.513 0.652 -0.032 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 61 Average Difference: 0.246 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 67 Average Difference: -0.001 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 60 Average Difference: -0.268 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.742 ppm Count: 62 Average Difference: -0.409 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 54 Average Difference: 0.280 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 61 Average Difference: -0.199 +/- 0.512 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 125.394 -1.962 RESID 2 (E): HA 4.409 4.409 4.393 0.016 RESID 2 (E): C 175.510 175.510 176.188 -0.678 RESID 2 (E): CA 56.216 56.216 56.102 0.114 RESID 2 (E): CB 29.538 29.538 29.253 0.285 RESID 2 (E): H 8.824 8.824 8.673 0.151 RESID 3 (E): N 121.813 121.813 121.726 0.087 RESID 3 (E): HA 4.378 4.378 4.136 0.242 RESID 3 (E): C 176.299 176.299 176.947 -0.648 RESID 3 (E): CA 56.292 56.292 57.044 -0.752 RESID 3 (E): CB 29.452 29.452 30.080 -0.628 RESID 3 (E): H 8.546 8.546 7.882 0.664 RESID 4 (G): N 109.619 109.619 109.376 0.243 RESID 4 (G): C 174.449 174.449 174.369 0.080 RESID 4 (G): CA 45.530 45.530 45.186 0.344 RESID 4 (G): H 8.463 8.463 8.608 -0.145 RESID 5 (G): N 108.241 108.241 108.545 -0.304 RESID 5 (G): C 173.965 173.965 173.417 0.548 RESID 5 (G): CA 45.452 45.452 44.763 0.689 RESID 5 (G): H 8.220 8.220 7.714 0.506 RESID 6 (D): N 119.184 119.184 125.979 -6.795 RESID 6 (D): HA 4.598 4.598 4.556 0.042 RESID 6 (D): C 175.801 175.801 175.849 -0.048 RESID 6 (D): CA 53.912 53.912 54.738 -0.826 RESID 6 (D): CB 39.335 39.335 39.276 0.059 RESID 6 (D): H 8.329 8.329 8.828 -0.499 RESID 7 (F): N 119.589 119.589 116.157 3.432 RESID 7 (F): HA 4.480 4.480 4.660 -0.180 RESID 7 (F): C 175.881 175.881 174.378 1.503 RESID 7 (F): CA 58.821 58.821 58.246 0.575 RESID 7 (F): CB 39.082 39.082 40.870 -1.788 RESID 7 (F): H 8.342 8.342 7.980 0.362 RESID 8 (D): N 118.430 118.430 124.044 -5.614 RESID 8 (D): HA 4.456 4.456 3.394 1.062 RESID 8 (D): C 175.642 175.642 175.680 -0.038 RESID 8 (D): CA 54.603 54.603 55.541 -0.938 RESID 8 (D): CB 38.584 38.584 40.248 -1.664 RESID 8 (D): H 8.223 8.223 7.582 0.641 RESID 9 (N): N 117.097 117.097 121.422 -4.325 RESID 9 (N): HA 4.559 4.559 4.088 0.471 RESID 9 (N): C 175.264 175.264 174.474 0.790 RESID 9 (N): CA 53.844 53.844 52.712 1.132 RESID 9 (N): CB 38.715 38.715 39.690 -0.975 RESID 9 (N): H 8.069 8.069 7.964 0.105 RESID 10 (Y): N 119.007 119.007 118.427 0.580 RESID 10 (Y): HA 4.349 4.349 4.108 0.241 RESID 10 (Y): C 175.387 175.387 175.968 -0.581 RESID 10 (Y): CA 59.194 59.194 60.211 -1.016 RESID 10 (Y): CB 38.828 38.828 36.625 2.203 RESID 10 (Y): H 7.901 7.901 8.048 -0.147 RESID 11 (Y): N 117.992 117.992 120.583 -2.591 RESID 11 (Y): HA 4.443 4.443 4.284 0.159 RESID 11 (Y): C 175.765 175.765 175.787 -0.022 RESID 11 (Y): CA 58.372 58.372 58.887 -0.515 RESID 11 (Y): CB 38.794 38.794 38.783 0.010 RESID 11 (Y): H 7.885 7.885 8.631 -0.746 RESID 12 (G): N 108.601 108.601 110.164 -1.563 RESID 12 (G): C 173.934 173.934 174.462 -0.528 RESID 12 (G): CA 45.489 45.489 45.734 -0.245 RESID 12 (G): H 7.861 7.861 8.354 -0.493 RESID 13 (A): N 122.926 122.926 121.552 1.374 RESID 13 (A): HA 4.279 4.279 4.240 0.039 RESID 13 (A): C 177.457 177.457 178.473 -1.016 RESID 13 (A): CA 52.782 52.782 52.849 -0.066 RESID 13 (A): CB 19.447 19.447 19.316 0.131 RESID 13 (A): H 7.985 7.985 8.278 -0.293 RESID 14 (D): N 117.380 117.380 118.285 -0.905 RESID 14 (D): HA 4.640 4.640 4.327 0.313 RESID 14 (D): C 175.428 175.428 178.138 -2.710 RESID 14 (D): CA 53.672 53.672 56.983 -3.311 RESID 14 (D): CB 39.365 39.365 39.976 -0.611 RESID 14 (D): H 8.330 8.330 8.673 -0.343 RESID 15 (N): N 118.465 118.465 117.649 0.816 RESID 15 (N): HA 4.639 4.639 4.480 0.159 RESID 15 (N): C 175.467 175.467 176.783 -1.316 RESID 15 (N): CA 53.657 53.657 55.793 -2.136 RESID 15 (N): CB 38.968 38.968 38.576 0.392 RESID 15 (N): H 8.207 8.207 8.108 0.099 RESID 16 (Q): N 119.741 119.741 117.419 2.322 RESID 16 (Q): HA 4.315 4.315 4.448 -0.133 RESID 16 (Q): C 176.350 176.350 175.095 1.255 RESID 16 (Q): CA 56.640 56.640 55.898 0.742 RESID 16 (Q): CB 29.096 29.096 28.719 0.377 RESID 16 (Q): H 8.292 8.292 7.854 0.438 RESID 17 (S): N 115.772 115.772 115.624 0.148 RESID 17 (S): HA 4.390 4.390 4.635 -0.245 RESID 17 (S): C 174.799 174.799 172.708 2.091 RESID 17 (S): CA 59.165 59.165 57.166 1.999 RESID 17 (S): CB 63.651 63.651 65.061 -1.410 RESID 17 (S): H 8.224 8.224 7.986 0.238 RESID 18 (E): N 121.211 121.211 121.709 -0.498 RESID 18 (E): HA 4.318 4.318 4.204 0.114 RESID 18 (E): C 176.201 176.201 175.445 0.756 RESID 18 (E): CA 56.725 56.725 58.109 -1.384 RESID 18 (E): CB 28.965 28.965 29.635 -0.670 RESID 18 (E): H 8.285 8.285 8.568 -0.283 RESID 19 (C): N 118.653 118.653 126.090 -7.437 RESID 19 (C): HA 4.423 4.423 4.637 -0.214 RESID 19 (C): C 174.698 174.698 174.069 0.629 RESID 19 (C): CA 59.075 59.075 58.244 0.831 RESID 19 (C): CB 27.850 27.850 28.462 -0.612 RESID 19 (C): H 8.202 8.202 8.174 0.028 RESID 20 (E): N 121.851 121.851 121.592 0.259 RESID 20 (E): HA 4.265 4.265 4.050 0.215 RESID 20 (E): C 176.100 176.100 175.506 0.594 RESID 20 (E): CA 56.822 56.822 58.651 -1.829 RESID 20 (E): CB 28.976 28.976 27.670 1.306 RESID 20 (E): H 8.349 8.349 9.140 -0.791 RESID 21 (Y): N 118.491 118.491 116.684 1.807 RESID 21 (Y): HA 4.418 4.418 4.711 -0.293 RESID 21 (Y): C 175.881 175.881 175.661 0.220 RESID 21 (Y): CA 58.731 58.731 58.834 -0.103 RESID 21 (Y): CB 38.626 38.626 37.603 1.023 RESID 21 (Y): H 7.974 7.974 8.259 -0.285 RESID 22 (T): N 112.161 112.161 112.691 -0.530 RESID 22 (T): HA 4.105 4.105 4.097 0.008 RESID 22 (T): C 174.666 174.666 174.968 -0.302 RESID 22 (T): CA 63.190 63.190 63.167 0.023 RESID 22 (T): CB 69.306 69.306 68.866 0.440 RESID 22 (T): H 7.747 7.747 7.483 0.264 RESID 23 (D): N 120.529 120.529 121.822 -1.293 RESID 23 (D): HA 4.654 4.654 4.525 0.129 RESID 23 (D): C 176.119 176.119 176.379 -0.260 RESID 23 (D): CA 53.903 53.903 56.156 -2.253 RESID 23 (D): CB 39.138 39.138 40.954 -1.816 RESID 23 (D): H 8.114 8.114 8.697 -0.583 RESID 24 (W): N 121.466 121.466 114.460 7.006 RESID 24 (W): HA 4.476 4.476 4.675 -0.199 RESID 24 (W): C 176.578 176.578 175.772 0.806 RESID 24 (W): CA 58.311 58.311 56.652 1.659 RESID 24 (W): CB 29.186 29.186 30.638 -1.452 RESID 24 (W): H 8.034 8.034 7.195 0.839 RESID 25 (K): N 119.430 119.430 119.589 -0.159 RESID 25 (K): HA 4.045 4.045 2.870 1.175 RESID 25 (K): C 176.798 176.798 174.244 2.554 RESID 25 (K): CA 57.761 57.761 56.957 0.804 RESID 25 (K): CB 32.409 32.409 31.840 0.569 RESID 25 (K): H 7.880 7.880 6.829 1.051 RESID 26 (S): N 113.780 113.780 112.739 1.041 RESID 26 (S): HA 4.461 4.461 4.524 -0.063 RESID 26 (S): C 174.957 174.957 173.445 1.512 RESID 26 (S): CA 58.760 58.760 57.518 1.242 RESID 26 (S): CB 63.889 63.889 64.734 -0.845 RESID 26 (S): H 7.893 7.893 7.897 -0.004 RESID 27 (S): N 116.730 116.730 120.295 -3.565 RESID 27 (S): HA 4.328 4.328 4.402 -0.074 RESID 27 (S): C 175.563 175.563 175.066 0.497 RESID 27 (S): CA 59.856 59.856 59.369 0.487 RESID 27 (S): CB 63.819 63.819 63.191 0.628 RESID 27 (S): H 8.137 8.137 8.825 -0.688 RESID 28 (G): N 110.734 110.734 107.207 3.527 RESID 28 (G): C 174.314 174.314 174.410 -0.096 RESID 28 (G): CA 46.125 46.125 45.027 1.098 RESID 28 (G): H 8.477 8.477 7.981 0.496 RESID 29 (A): N 121.690 121.690 119.370 2.320 RESID 29 (A): HA 4.289 4.289 4.023 0.266 RESID 29 (A): C 177.330 177.330 176.353 0.977 RESID 29 (A): CA 53.174 53.174 53.023 0.151 RESID 29 (A): CB 19.884 19.884 18.160 1.724 RESID 29 (A): H 8.189 8.189 7.955 0.234 RESID 30 (L): N 117.292 117.292 118.314 -1.022 RESID 30 (L): HA 4.079 4.079 4.568 -0.489 RESID 30 (L): C 177.377 177.377 177.820 -0.443 RESID 30 (L): CA 58.234 58.234 55.166 3.068 RESID 30 (L): CB 42.414 42.414 42.227 0.187 RESID 30 (L): H 7.873 7.873 7.909 -0.036 RESID 31 (I): N 116.517 116.517 121.958 -5.441 RESID 31 (I): HA 3.883 3.883 4.160 -0.277 RESID 31 (I): CA 66.266 66.266 65.382 0.884 RESID 31 (I): CB 34.756 34.756 35.814 -1.058 RESID 31 (I): H 8.262 8.262 8.174 0.088 RESID 32 (P): HA 4.212 4.212 4.285 -0.073 RESID 32 (P): CA 65.993 65.993 66.195 -0.202 RESID 32 (P): CB 30.992 30.992 30.785 0.207 RESID 33 (A): N 118.208 118.208 120.775 -2.567 RESID 33 (A): HA 4.066 4.066 4.211 -0.145 RESID 33 (A): C 178.814 178.814 179.578 -0.764 RESID 33 (A): CA 55.689 55.689 54.621 1.068 RESID 33 (A): CB 18.379 18.379 18.582 -0.203 RESID 33 (A): H 7.613 7.613 7.865 -0.252 RESID 34 (I): N 117.730 117.730 119.060 -1.330 RESID 34 (I): HA 3.665 3.665 3.699 -0.034 RESID 34 (I): C 177.826 177.826 177.793 0.033 RESID 34 (I): CA 65.154 65.154 64.884 0.270 RESID 34 (I): CB 37.283 37.283 38.205 -0.922 RESID 34 (I): H 8.259 8.259 7.663 0.596 RESID 35 (Y): N 118.693 118.693 119.132 -0.439 RESID 35 (Y): HA 4.093 4.093 4.386 -0.293 RESID 35 (Y): C 177.885 177.885 177.017 0.868 RESID 35 (Y): CA 61.638 61.638 60.884 0.754 RESID 35 (Y): CB 37.924 37.924 38.787 -0.863 RESID 35 (Y): H 8.347 8.347 8.228 0.119 RESID 36 (M): N 117.356 117.356 120.567 -3.211 RESID 36 (M): HA 4.220 4.220 4.344 -0.124 RESID 36 (M): C 177.903 177.903 177.240 0.663 RESID 36 (M): CA 58.653 58.653 58.419 0.235 RESID 36 (M): CB 32.172 32.172 33.002 -0.830 RESID 36 (M): H 8.252 8.252 7.975 0.277 RESID 37 (L): N 119.978 119.978 119.485 0.493 RESID 37 (L): HA 4.028 4.028 4.248 -0.220 RESID 37 (L): C 178.393 178.393 176.762 1.631 RESID 37 (L): CA 58.642 58.642 56.371 2.271 RESID 37 (L): CB 41.989 41.989 40.958 1.032 RESID 37 (L): H 8.301 8.301 8.007 0.294 RESID 38 (V): N 117.991 117.991 116.929 1.062 RESID 38 (V): HA 3.502 3.502 4.160 -0.658 RESID 38 (V): C 177.962 177.962 174.838 3.124 RESID 38 (V): CA 67.155 67.155 62.300 4.855 RESID 38 (V): CB 31.415 31.415 32.486 -1.071 RESID 38 (V): H 8.414 8.414 7.399 1.015 RESID 39 (F): N 119.830 119.830 122.522 -2.692 RESID 39 (F): HA 4.178 4.178 4.611 -0.433 RESID 39 (F): C 178.233 178.233 175.068 3.165 RESID 39 (F): CA 61.503 61.503 60.179 1.324 RESID 39 (F): CB 39.058 39.058 41.862 -2.804 RESID 39 (F): H 8.337 8.337 7.730 0.607 RESID 40 (L): N 119.985 119.985 116.646 3.339 RESID 40 (L): HA 3.966 3.966 4.038 -0.072 RESID 40 (L): C 179.279 179.279 176.555 2.724 RESID 40 (L): CA 57.872 57.872 56.469 1.403 RESID 40 (L): CB 42.387 42.387 41.523 0.864 RESID 40 (L): H 8.603 8.603 7.857 0.746 RESID 41 (L): N 118.649 118.649 112.361 6.288 RESID 41 (L): HA 4.044 4.044 4.544 -0.500 RESID 41 (L): C 178.670 178.670 178.711 -0.041 RESID 41 (L): CA 57.683 57.683 55.416 2.267 RESID 41 (L): CB 41.931 41.931 41.605 0.326 RESID 41 (L): H 8.486 8.486 7.306 1.180 RESID 42 (G): N 105.262 105.262 108.083 -2.821 RESID 42 (G): C 174.814 174.814 174.956 -0.142 RESID 42 (G): CA 46.405 46.405 47.029 -0.624 RESID 42 (G): H 8.289 8.289 8.415 -0.126 RESID 43 (T): N 111.955 111.955 111.317 0.638 RESID 43 (T): HA 4.243 4.243 4.437 -0.194 RESID 43 (T): C 175.888 175.888 176.643 -0.755 RESID 43 (T): CA 63.505 63.505 63.032 0.473 RESID 43 (T): CB 69.598 69.598 69.188 0.410 RESID 43 (T): H 7.891 7.891 7.165 0.726 RESID 44 (T): N 111.997 111.997 119.199 -7.202 RESID 44 (T): HA 4.320 4.320 3.892 0.428 RESID 44 (T): C 175.543 175.543 176.056 -0.513 RESID 44 (T): CA 63.009 63.009 66.632 -3.623 RESID 44 (T): CB 69.881 69.881 68.520 1.361 RESID 44 (T): H 7.740 7.740 7.766 -0.026 RESID 45 (G): N 109.564 109.564 107.840 1.724 RESID 45 (G): C 174.928 174.928 174.512 0.416 RESID 45 (G): CA 46.420 46.420 44.799 1.621 RESID 45 (G): H 8.243 8.243 8.240 0.003 RESID 46 (N): N 117.851 117.851 119.037 -1.186 RESID 46 (N): HA 4.717 4.717 4.335 0.382 RESID 46 (N): C 176.127 176.127 175.375 0.752 RESID 46 (N): CA 54.614 54.614 54.571 0.043 RESID 46 (N): CB 39.311 39.311 37.593 1.718 RESID 46 (N): H 8.170 8.170 8.046 0.124 RESID 47 (G): N 108.287 108.287 108.018 0.269 RESID 47 (G): C 174.612 174.612 174.298 0.314 RESID 47 (G): CA 47.241 47.241 45.118 2.123 RESID 47 (G): H 8.663 8.663 8.338 0.326 RESID 48 (L): N 120.479 120.479 122.614 -2.135 RESID 48 (L): HA 4.268 4.268 4.341 -0.073 RESID 48 (L): C 179.407 179.407 179.101 0.306 RESID 48 (L): CA 57.592 57.592 57.658 -0.066 RESID 48 (L): CB 41.738 41.738 41.690 0.048 RESID 48 (L): H 8.149 8.149 7.968 0.181 RESID 49 (V): N 119.968 119.968 119.433 0.535 RESID 49 (V): HA 3.816 3.816 3.819 -0.003 RESID 49 (V): C 177.444 177.444 176.967 0.477 RESID 49 (V): CA 65.943 65.943 65.149 0.794 RESID 49 (V): CB 31.678 31.678 31.511 0.167 RESID 49 (V): H 7.969 7.969 8.317 -0.348 RESID 50 (L): N 119.329 119.329 116.219 3.110 RESID 50 (L): HA 4.012 4.012 4.314 -0.302 RESID 50 (L): C 178.085 178.085 177.187 0.898 RESID 50 (L): CA 57.917 57.917 55.943 1.974 RESID 50 (L): CB 41.706 41.706 41.501 0.206 RESID 50 (L): H 7.814 7.814 7.798 0.016 RESID 51 (W): N 118.186 118.186 121.550 -3.364 RESID 51 (W): HA 4.489 4.489 4.723 -0.234 RESID 51 (W): C 177.377 177.377 178.443 -1.066 RESID 51 (W): CA 60.058 60.058 59.564 0.494 RESID 51 (W): CB 29.781 29.781 30.546 -0.765 RESID 51 (W): H 8.125 8.125 8.245 -0.120 RESID 52 (T): N 113.180 113.180 116.500 -3.320 RESID 52 (T): HA 3.787 3.787 2.477 1.310 RESID 52 (T): C 176.309 176.309 176.101 0.208 RESID 52 (T): CA 66.473 66.473 65.686 0.787 RESID 52 (T): CB 68.865 68.865 67.833 1.032 RESID 52 (T): H 8.079 8.079 7.875 0.204 RESID 53 (V): N 119.953 119.953 120.409 -0.456 RESID 53 (V): HA 3.648 3.648 3.554 0.094 RESID 53 (V): C 177.252 177.252 177.497 -0.245 RESID 53 (V): CA 66.086 66.086 65.539 0.547 RESID 53 (V): CB 31.704 31.704 31.555 0.149 RESID 53 (V): H 7.913 7.913 7.584 0.329 RESID 54 (F): N 118.204 118.204 118.852 -0.648 RESID 54 (F): HA 4.247 4.247 4.116 0.131 RESID 54 (F): C 177.144 177.144 176.551 0.593 RESID 54 (F): CA 60.454 60.454 61.033 -0.579 RESID 54 (F): CB 39.116 39.116 39.149 -0.033 RESID 54 (F): H 8.030 8.030 7.833 0.197 RESID 55 (R): N 117.725 117.725 117.014 0.711 RESID 55 (R): HA 3.884 3.884 4.302 -0.418 RESID 55 (R): C 177.443 177.443 177.610 -0.167 RESID 55 (R): CA 57.554 57.554 57.590 -0.036 RESID 55 (R): CB 29.807 29.807 30.335 -0.528 RESID 55 (R): H 8.034 8.034 7.489 0.544 RESID 56 (K): N 118.622 118.622 120.333 -1.711 RESID 56 (K): HA 4.164 4.164 4.007 0.157 RESID 56 (K): C 177.418 177.418 178.371 -0.953 RESID 56 (K): CA 57.517 57.517 58.029 -0.512 RESID 56 (K): CB 32.808 32.808 31.830 0.978 RESID 56 (K): H 7.804 7.804 7.936 -0.132 RESID 57 (K): N 118.937 118.937 118.835 0.102 RESID 57 (K): HA 4.258 4.258 4.081 0.177 RESID 57 (K): C 177.029 177.029 178.184 -1.155 RESID 57 (K): CA 56.610 56.610 58.053 -1.443 RESID 57 (K): CB 32.878 32.878 32.296 0.582 RESID 57 (K): H 7.974 7.974 7.538 0.435 RESID 58 (G): N 107.785 107.785 106.018 1.767 RESID 58 (G): C 173.543 173.543 174.918 -1.375 RESID 58 (G): CA 45.473 45.473 46.171 -0.698 RESID 58 (G): H 8.136 8.136 7.962 0.174 RESID 59 (H): N 117.024 117.024 117.744 -0.720 RESID 59 (H): HA 4.622 4.622 4.644 -0.022 RESID 59 (H): C 174.183 174.183 176.072 -1.889 RESID 59 (H): CA 55.281 55.281 56.426 -1.145 RESID 59 (H): CB 29.081 29.081 30.914 -1.833 RESID 59 (H): H 8.163 8.163 7.840 0.323 RESID 60 (H): N 118.841 118.841 117.303 1.538 RESID 60 (H): HA 4.630 4.630 4.267 0.363 RESID 60 (H): C 174.157 174.157 174.417 -0.260 RESID 60 (H): CA 55.340 55.340 56.242 -0.902 RESID 60 (H): CB 29.104 29.104 28.541 0.563 RESID 60 (H): H 8.507 8.507 8.210 0.297 RESID 61 (H): N 119.636 119.636 116.481 3.155 RESID 61 (H): HA 4.654 4.654 4.181 0.473 RESID 61 (H): C 174.095 174.095 173.384 0.711 RESID 61 (H): CA 55.329 55.329 56.705 -1.376 RESID 61 (H): CB 29.234 29.234 28.510 0.724 RESID 61 (H): H 8.613 8.613 8.410 0.203 RESID 62 (H): N 120.286 120.286 124.482 -4.196 RESID 62 (H): HA 4.660 4.660 4.590 0.070 RESID 62 (H): C 173.928 173.928 173.089 0.839 RESID 62 (H): CA 55.356 55.356 55.700 -0.344 RESID 62 (H): CB 29.329 29.329 32.260 -2.931 RESID 62 (H): H 8.680 8.680 8.821 -0.141 RESID 63 (H): N 120.408 120.408 122.816 -2.408 RESID 63 (H): HA 4.649 4.649 4.333 0.316 RESID 63 (H): C 173.437 173.437 173.552 -0.115 RESID 63 (H): CA 55.564 55.564 55.798 -0.234 RESID 63 (H): CB 29.483 29.483 29.711 -0.228 RESID 63 (H): H 8.541 8.541 8.639 -0.098 N HA C CA CB H RESID 3 (E): 0.087 0.242 -0.648 -0.752 -0.628 0.664 RESID 4 (G): 0.243 ----- 0.080 0.344 ----- -0.145 RESID 5 (G): -0.304 ----- 0.548 0.689 ----- 0.506 RESID 6 (D): -6.795 0.042 -0.048 -0.826 0.059 -0.499 RESID 7 (F): 3.432 -0.180 1.503 0.575 -1.788 0.362 RESID 8 (D): -5.614 1.062 -0.038 -0.938 -1.664 0.641 RESID 9 (N): -4.325 0.471 0.790 1.132 -0.975 0.105 RESID 10 (Y): 0.580 0.241 -0.581 -1.016 2.203 -0.147 RESID 11 (Y): -2.591 0.159 -0.022 -0.515 0.010 -0.746 RESID 12 (G): -1.563 ----- -0.528 -0.245 ----- -0.493 RESID 13 (A): 1.374 0.039 -1.016 -0.066 0.131 -0.293 RESID 14 (D): -0.905 0.313 -2.710 -3.311 -0.611 -0.343 RESID 15 (N): 0.816 0.159 -1.316 -2.136 0.392 0.099 RESID 16 (Q): 2.322 -0.133 1.255 0.742 0.377 0.438 RESID 17 (S): 0.148 -0.245 2.091 1.999 -1.410 0.238 RESID 18 (E): -0.498 0.114 0.756 -1.384 -0.670 -0.283 RESID 19 (C): -7.437 -0.214 0.629 0.831 -0.612 0.028 RESID 20 (E): 0.259 0.215 0.594 -1.829 1.306 -0.791 RESID 21 (Y): 1.807 -0.293 0.220 -0.103 1.023 -0.285 RESID 22 (T): -0.530 0.008 -0.302 0.023 0.440 0.264 RESID 23 (D): -1.293 0.129 -0.260 -2.253 -1.816 -0.583 RESID 24 (W): 7.006 -0.199 0.806 1.659 -1.452 0.839 RESID 25 (K): -0.159 1.175 2.554 0.804 0.569 1.051 RESID 26 (S): 1.041 -0.063 1.512 1.242 -0.845 -0.004 RESID 27 (S): -3.565 -0.074 0.497 0.487 0.628 -0.688 RESID 28 (G): 3.527 ----- -0.096 1.098 ----- 0.496 RESID 29 (A): 2.320 0.266 0.977 0.151 1.724 0.234 RESID 30 (L): -1.022 -0.489 -0.443 3.068 0.187 -0.036 RESID 31 (I): -5.441 -0.277 ----- 0.884 -1.058 0.088 RESID 32 (P): ----- -0.073 ----- -0.202 0.207 ----- RESID 33 (A): -2.567 -0.145 -0.764 1.068 -0.203 -0.252 RESID 34 (I): -1.330 -0.034 0.033 0.270 -0.922 0.596 RESID 35 (Y): -0.439 -0.293 0.868 0.754 -0.863 0.119 RESID 36 (M): -3.211 -0.124 0.663 0.235 -0.830 0.277 RESID 37 (L): 0.493 -0.220 1.631 2.271 1.032 0.294 RESID 38 (V): 1.062 -0.658 3.124 4.855 -1.071 1.015 RESID 39 (F): -2.692 -0.433 3.165 1.324 -2.804 0.607 RESID 40 (L): 3.339 -0.072 2.724 1.403 0.864 0.746 RESID 41 (L): 6.288 -0.500 -0.041 2.267 0.326 1.180 RESID 42 (G): -2.821 ----- -0.142 -0.624 ----- -0.126 RESID 43 (T): 0.638 -0.194 -0.755 0.473 0.410 0.726 RESID 44 (T): -7.202 0.428 -0.513 -3.623 1.361 -0.026 RESID 45 (G): 1.724 ----- 0.416 1.621 ----- 0.003 RESID 46 (N): -1.186 0.382 0.752 0.043 1.718 0.124 RESID 47 (G): 0.269 ----- 0.314 2.123 ----- 0.326 RESID 48 (L): -2.135 -0.073 0.306 -0.066 0.048 0.181 RESID 49 (V): 0.535 -0.003 0.477 0.794 0.167 -0.348 RESID 50 (L): 3.110 -0.302 0.898 1.974 0.206 0.016 RESID 51 (W): -3.364 -0.234 -1.066 0.494 -0.765 -0.120 RESID 52 (T): -3.320 1.310 0.208 0.787 1.032 0.204 RESID 53 (V): -0.456 0.094 -0.245 0.547 0.149 0.329 RESID 54 (F): -0.648 0.131 0.593 -0.579 -0.033 0.197 RESID 55 (R): 0.711 -0.418 -0.167 -0.036 -0.528 0.544 RESID 56 (K): -1.711 0.157 -0.953 -0.512 0.978 -0.132 RESID 57 (K): 0.102 0.177 -1.155 -1.443 0.582 0.435 RESID 58 (G): 1.767 ----- -1.375 -0.698 ----- 0.174 RESID 59 (H): -0.720 -0.022 -1.889 -1.145 -1.833 0.323 RESID 60 (H): 1.538 0.363 -0.260 -0.902 0.563 0.297 RESID 61 (H): 3.155 0.473 0.711 -1.376 0.724 0.203 RESID 62 (H): -4.196 0.070 0.839 -0.344 -2.931 -0.141 RESID 63 (H): -2.408 0.316 -0.115 -0.234 -0.228 -0.098 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 61 Average Difference: 0.569 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 67 Average Difference: -0.064 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 60 Average Difference: -0.240 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 62 Average Difference: -0.193 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 54 Average Difference: 0.127 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 61 Average Difference: -0.140 +/- 0.432 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.569 0.863 RESID 2 (E): HA 4.409 4.409 4.522 -0.113 RESID 2 (E): C 175.510 175.510 176.046 -0.536 RESID 2 (E): CA 56.216 56.216 56.045 0.171 RESID 2 (E): CB 29.538 29.538 28.797 0.741 RESID 2 (E): H 8.824 8.824 8.525 0.299 RESID 3 (E): N 121.813 121.813 122.164 -0.351 RESID 3 (E): HA 4.378 4.378 4.100 0.278 RESID 3 (E): C 176.299 176.299 177.415 -1.116 RESID 3 (E): CA 56.292 56.292 57.334 -1.042 RESID 3 (E): CB 29.452 29.452 30.013 -0.561 RESID 3 (E): H 8.546 8.546 8.305 0.241 RESID 4 (G): N 109.619 109.619 109.711 -0.092 RESID 4 (G): C 174.449 174.449 173.593 0.856 RESID 4 (G): CA 45.530 45.530 44.514 1.016 RESID 4 (G): H 8.463 8.463 8.566 -0.103 RESID 5 (G): N 108.241 108.241 108.904 -0.663 RESID 5 (G): C 173.965 173.965 172.589 1.376 RESID 5 (G): CA 45.452 45.452 44.526 0.926 RESID 5 (G): H 8.220 8.220 7.337 0.883 RESID 6 (D): N 119.184 119.184 119.097 0.087 RESID 6 (D): HA 4.598 4.598 4.247 0.351 RESID 6 (D): C 175.801 175.801 175.364 0.437 RESID 6 (D): CA 53.912 53.912 55.107 -1.195 RESID 6 (D): CB 39.335 39.335 40.501 -1.166 RESID 6 (D): H 8.329 8.329 8.237 0.092 RESID 7 (F): N 119.589 119.589 110.749 8.840 RESID 7 (F): HA 4.480 4.480 4.607 -0.127 RESID 7 (F): C 175.881 175.881 173.985 1.896 RESID 7 (F): CA 58.821 58.821 57.123 1.698 RESID 7 (F): CB 39.082 39.082 38.063 1.019 RESID 7 (F): H 8.342 8.342 7.321 1.021 RESID 8 (D): N 118.430 118.430 121.335 -2.905 RESID 8 (D): HA 4.456 4.456 4.392 0.064 RESID 8 (D): C 175.642 175.642 176.079 -0.437 RESID 8 (D): CA 54.603 54.603 54.512 0.091 RESID 8 (D): CB 38.584 38.584 38.438 0.146 RESID 8 (D): H 8.223 8.223 8.230 -0.007 RESID 9 (N): N 117.097 117.097 119.280 -2.183 RESID 9 (N): HA 4.559 4.559 4.404 0.155 RESID 9 (N): C 175.264 175.264 174.828 0.436 RESID 9 (N): CA 53.844 53.844 52.918 0.926 RESID 9 (N): CB 38.715 38.715 39.182 -0.467 RESID 9 (N): H 8.069 8.069 8.570 -0.501 RESID 10 (Y): N 119.007 119.007 116.762 2.245 RESID 10 (Y): HA 4.349 4.349 4.073 0.276 RESID 10 (Y): C 175.387 175.387 175.723 -0.336 RESID 10 (Y): CA 59.194 59.194 59.864 -0.670 RESID 10 (Y): CB 38.828 38.828 36.931 1.897 RESID 10 (Y): H 7.901 7.901 7.743 0.158 RESID 11 (Y): N 117.992 117.992 121.797 -3.805 RESID 11 (Y): HA 4.443 4.443 4.311 0.132 RESID 11 (Y): C 175.765 175.765 177.265 -1.500 RESID 11 (Y): CA 58.372 58.372 58.665 -0.293 RESID 11 (Y): CB 38.794 38.794 37.974 0.820 RESID 11 (Y): H 7.885 7.885 8.858 -0.973 RESID 12 (G): N 108.601 108.601 115.279 -6.678 RESID 12 (G): C 173.934 173.934 174.566 -0.632 RESID 12 (G): CA 45.489 45.489 45.429 0.060 RESID 12 (G): H 7.861 7.861 8.890 -1.029 RESID 13 (A): N 122.926 122.926 124.555 -1.629 RESID 13 (A): HA 4.279 4.279 4.009 0.270 RESID 13 (A): C 177.457 177.457 176.646 0.811 RESID 13 (A): CA 52.782 52.782 52.705 0.077 RESID 13 (A): CB 19.447 19.447 17.249 2.198 RESID 13 (A): H 7.985 7.985 8.318 -0.333 RESID 14 (D): N 117.380 117.380 116.066 1.314 RESID 14 (D): HA 4.640 4.640 4.332 0.308 RESID 14 (D): C 175.428 175.428 175.880 -0.452 RESID 14 (D): CA 53.672 53.672 55.657 -1.985 RESID 14 (D): CB 39.365 39.365 40.419 -1.054 RESID 14 (D): H 8.330 8.330 8.891 -0.561 RESID 15 (N): N 118.465 118.465 116.137 2.328 RESID 15 (N): HA 4.639 4.639 4.758 -0.119 RESID 15 (N): C 175.467 175.467 175.800 -0.333 RESID 15 (N): CA 53.657 53.657 54.439 -0.782 RESID 15 (N): CB 38.968 38.968 40.331 -1.363 RESID 15 (N): H 8.207 8.207 8.375 -0.168 RESID 16 (Q): N 119.741 119.741 117.258 2.483 RESID 16 (Q): HA 4.315 4.315 4.542 -0.227 RESID 16 (Q): C 176.350 176.350 174.516 1.834 RESID 16 (Q): CA 56.640 56.640 55.880 0.760 RESID 16 (Q): CB 29.096 29.096 29.589 -0.493 RESID 16 (Q): H 8.292 8.292 7.934 0.358 RESID 17 (S): N 115.772 115.772 115.698 0.074 RESID 17 (S): HA 4.390 4.390 4.682 -0.292 RESID 17 (S): C 174.799 174.799 173.384 1.415 RESID 17 (S): CA 59.165 59.165 57.111 2.054 RESID 17 (S): CB 63.651 63.651 64.708 -1.057 RESID 17 (S): H 8.224 8.224 7.699 0.525 RESID 18 (E): N 121.211 121.211 122.759 -1.548 RESID 18 (E): HA 4.318 4.318 4.368 -0.050 RESID 18 (E): C 176.201 176.201 175.744 0.457 RESID 18 (E): CA 56.725 56.725 57.687 -0.962 RESID 18 (E): CB 28.965 28.965 29.160 -0.195 RESID 18 (E): H 8.285 8.285 8.739 -0.454 RESID 19 (C): N 118.653 118.653 124.322 -5.669 RESID 19 (C): HA 4.423 4.423 4.548 -0.124 RESID 19 (C): C 174.698 174.698 175.113 -0.415 RESID 19 (C): CA 59.075 59.075 59.554 -0.479 RESID 19 (C): CB 27.850 27.850 29.294 -1.444 RESID 19 (C): H 8.202 8.202 8.596 -0.394 RESID 20 (E): N 121.851 121.851 116.468 5.383 RESID 20 (E): HA 4.265 4.265 4.418 -0.152 RESID 20 (E): C 176.100 176.100 175.596 0.504 RESID 20 (E): CA 56.822 56.822 56.092 0.730 RESID 20 (E): CB 28.976 28.976 31.003 -2.027 RESID 20 (E): H 8.349 8.349 7.978 0.371 RESID 21 (Y): N 118.491 118.491 121.019 -2.528 RESID 21 (Y): HA 4.418 4.418 4.910 -0.492 RESID 21 (Y): C 175.881 175.881 175.309 0.572 RESID 21 (Y): CA 58.731 58.731 57.506 1.225 RESID 21 (Y): CB 38.626 38.626 35.936 2.690 RESID 21 (Y): H 7.974 7.974 7.970 0.004 RESID 22 (T): N 112.161 112.161 110.589 1.572 RESID 22 (T): HA 4.105 4.105 4.347 -0.242 RESID 22 (T): C 174.666 174.666 175.308 -0.642 RESID 22 (T): CA 63.190 63.190 62.645 0.545 RESID 22 (T): CB 69.306 69.306 70.486 -1.179 RESID 22 (T): H 7.747 7.747 7.833 -0.086 RESID 23 (D): N 120.529 120.529 124.389 -3.860 RESID 23 (D): HA 4.654 4.654 4.565 0.089 RESID 23 (D): C 176.119 176.119 177.772 -1.653 RESID 23 (D): CA 53.903 53.903 56.415 -2.512 RESID 23 (D): CB 39.138 39.138 41.058 -1.920 RESID 23 (D): H 8.114 8.114 7.997 0.117 RESID 24 (W): N 121.466 121.466 119.267 2.199 RESID 24 (W): HA 4.476 4.476 4.636 -0.160 RESID 24 (W): C 176.578 176.578 175.298 1.280 RESID 24 (W): CA 58.311 58.311 55.417 2.894 RESID 24 (W): CB 29.186 29.186 26.817 2.369 RESID 24 (W): H 8.034 8.034 8.638 -0.604 RESID 25 (K): N 119.430 119.430 120.905 -1.475 RESID 25 (K): HA 4.045 4.045 3.719 0.326 RESID 25 (K): C 176.798 176.798 175.804 0.994 RESID 25 (K): CA 57.761 57.761 57.004 0.757 RESID 25 (K): CB 32.409 32.409 32.178 0.231 RESID 25 (K): H 7.880 7.880 7.984 -0.104 RESID 26 (S): N 113.780 113.780 111.896 1.884 RESID 26 (S): HA 4.461 4.461 4.538 -0.077 RESID 26 (S): C 174.957 174.957 173.772 1.185 RESID 26 (S): CA 58.760 58.760 57.557 1.203 RESID 26 (S): CB 63.889 63.889 64.714 -0.825 RESID 26 (S): H 7.893 7.893 7.734 0.159 RESID 27 (S): N 116.730 116.730 120.492 -3.762 RESID 27 (S): HA 4.328 4.328 4.479 -0.151 RESID 27 (S): C 175.563 175.563 175.192 0.371 RESID 27 (S): CA 59.856 59.856 59.305 0.551 RESID 27 (S): CB 63.819 63.819 63.447 0.372 RESID 27 (S): H 8.137 8.137 8.876 -0.739 RESID 28 (G): N 110.734 110.734 105.623 5.111 RESID 28 (G): C 174.314 174.314 174.375 -0.061 RESID 28 (G): CA 46.125 46.125 44.817 1.308 RESID 28 (G): H 8.477 8.477 8.121 0.356 RESID 29 (A): N 121.690 121.690 119.545 2.145 RESID 29 (A): HA 4.289 4.289 4.009 0.280 RESID 29 (A): C 177.330 177.330 176.705 0.625 RESID 29 (A): CA 53.174 53.174 52.564 0.610 RESID 29 (A): CB 19.884 19.884 17.839 2.045 RESID 29 (A): H 8.189 8.189 8.131 0.058 RESID 30 (L): N 117.292 117.292 118.360 -1.068 RESID 30 (L): HA 4.079 4.079 4.526 -0.447 RESID 30 (L): C 177.377 177.377 178.011 -0.634 RESID 30 (L): CA 58.234 58.234 55.088 3.146 RESID 30 (L): CB 42.414 42.414 41.695 0.719 RESID 30 (L): H 7.873 7.873 8.162 -0.289 RESID 31 (I): N 116.517 116.517 120.511 -3.994 RESID 31 (I): HA 3.883 3.883 4.211 -0.328 RESID 31 (I): CA 66.266 66.266 65.333 0.933 RESID 31 (I): CB 34.756 34.756 35.879 -1.123 RESID 31 (I): H 8.262 8.262 8.113 0.149 RESID 32 (P): HA 4.212 4.212 4.251 -0.039 RESID 32 (P): CA 65.993 65.993 64.624 1.369 RESID 32 (P): CB 30.992 30.992 30.782 0.210 RESID 33 (A): N 118.208 118.208 118.206 0.002 RESID 33 (A): HA 4.066 4.066 4.438 -0.372 RESID 33 (A): C 178.814 178.814 178.640 0.174 RESID 33 (A): CA 55.689 55.689 52.805 2.884 RESID 33 (A): CB 18.379 18.379 20.004 -1.625 RESID 33 (A): H 7.613 7.613 7.343 0.270 RESID 34 (I): N 117.730 117.730 120.867 -3.137 RESID 34 (I): HA 3.665 3.665 3.687 -0.022 RESID 34 (I): C 177.826 177.826 176.731 1.095 RESID 34 (I): CA 65.154 65.154 66.136 -0.982 RESID 34 (I): CB 37.283 37.283 38.231 -0.948 RESID 34 (I): H 8.259 8.259 7.830 0.429 RESID 35 (Y): N 118.693 118.693 118.034 0.659 RESID 35 (Y): HA 4.093 4.093 4.162 -0.069 RESID 35 (Y): C 177.885 177.885 177.099 0.786 RESID 35 (Y): CA 61.638 61.638 60.741 0.897 RESID 35 (Y): CB 37.924 37.924 38.555 -0.631 RESID 35 (Y): H 8.347 8.347 7.659 0.688 RESID 36 (M): N 117.356 117.356 119.316 -1.960 RESID 36 (M): HA 4.220 4.220 4.133 0.087 RESID 36 (M): C 177.903 177.903 178.068 -0.165 RESID 36 (M): CA 58.653 58.653 58.515 0.138 RESID 36 (M): CB 32.172 32.172 33.287 -1.115 RESID 36 (M): H 8.252 8.252 7.606 0.646 RESID 37 (L): N 119.978 119.978 119.396 0.582 RESID 37 (L): HA 4.028 4.028 4.134 -0.106 RESID 37 (L): C 178.393 178.393 176.310 2.083 RESID 37 (L): CA 58.642 58.642 55.597 3.045 RESID 37 (L): CB 41.989 41.989 39.793 2.196 RESID 37 (L): H 8.301 8.301 8.552 -0.251 RESID 38 (V): N 117.991 117.991 117.817 0.174 RESID 38 (V): HA 3.502 3.502 4.087 -0.585 RESID 38 (V): C 177.962 177.962 176.614 1.348 RESID 38 (V): CA 67.155 67.155 64.128 3.027 RESID 38 (V): CB 31.415 31.415 34.474 -3.059 RESID 38 (V): H 8.414 8.414 8.197 0.217 RESID 39 (F): N 119.830 119.830 123.185 -3.355 RESID 39 (F): HA 4.178 4.178 4.370 -0.192 RESID 39 (F): C 178.233 178.233 175.609 2.624 RESID 39 (F): CA 61.503 61.503 60.418 1.085 RESID 39 (F): CB 39.058 39.058 40.184 -1.126 RESID 39 (F): H 8.337 8.337 7.592 0.745 RESID 40 (L): N 119.985 119.985 113.722 6.263 RESID 40 (L): HA 3.966 3.966 4.239 -0.273 RESID 40 (L): C 179.279 179.279 175.798 3.481 RESID 40 (L): CA 57.872 57.872 54.638 3.234 RESID 40 (L): CB 42.387 42.387 42.147 0.240 RESID 40 (L): H 8.603 8.603 7.150 1.453 RESID 41 (L): N 118.649 118.649 117.357 1.292 RESID 41 (L): HA 4.044 4.044 4.472 -0.428 RESID 41 (L): C 178.670 178.670 176.888 1.782 RESID 41 (L): CA 57.683 57.683 55.399 2.284 RESID 41 (L): CB 41.931 41.931 42.783 -0.853 RESID 41 (L): H 8.486 8.486 7.539 0.947 RESID 42 (G): N 105.262 105.262 107.218 -1.956 RESID 42 (G): C 174.814 174.814 175.128 -0.314 RESID 42 (G): CA 46.405 46.405 46.697 -0.292 RESID 42 (G): H 8.289 8.289 7.967 0.322 RESID 43 (T): N 111.955 111.955 113.680 -1.725 RESID 43 (T): HA 4.243 4.243 4.477 -0.234 RESID 43 (T): C 175.888 175.888 176.357 -0.469 RESID 43 (T): CA 63.505 63.505 63.298 0.207 RESID 43 (T): CB 69.598 69.598 68.776 0.822 RESID 43 (T): H 7.891 7.891 7.758 0.133 RESID 44 (T): N 111.997 111.997 119.033 -7.036 RESID 44 (T): HA 4.320 4.320 4.006 0.314 RESID 44 (T): C 175.543 175.543 176.343 -0.800 RESID 44 (T): CA 63.009 63.009 66.022 -3.013 RESID 44 (T): CB 69.881 69.881 68.838 1.044 RESID 44 (T): H 7.740 7.740 8.293 -0.553 RESID 45 (G): N 109.564 109.564 108.461 1.103 RESID 45 (G): C 174.928 174.928 174.357 0.571 RESID 45 (G): CA 46.420 46.420 45.868 0.552 RESID 45 (G): H 8.243 8.243 8.127 0.116 RESID 46 (N): N 117.851 117.851 118.979 -1.128 RESID 46 (N): HA 4.717 4.717 4.763 -0.046 RESID 46 (N): C 176.127 176.127 173.891 2.236 RESID 46 (N): CA 54.614 54.614 53.548 1.066 RESID 46 (N): CB 39.311 39.311 39.916 -0.605 RESID 46 (N): H 8.170 8.170 7.683 0.487 RESID 47 (G): N 108.287 108.287 110.510 -2.223 RESID 47 (G): C 174.612 174.612 172.939 1.673 RESID 47 (G): CA 47.241 47.241 45.261 1.980 RESID 47 (G): H 8.663 8.663 8.604 0.059 RESID 48 (L): N 120.479 120.479 120.348 0.131 RESID 48 (L): HA 4.268 4.268 4.890 -0.622 RESID 48 (L): C 179.407 179.407 177.792 1.615 RESID 48 (L): CA 57.592 57.592 55.511 2.081 RESID 48 (L): CB 41.738 41.738 43.042 -1.304 RESID 48 (L): H 8.149 8.149 7.842 0.307 RESID 49 (V): N 119.968 119.968 121.618 -1.650 RESID 49 (V): HA 3.816 3.816 3.993 -0.177 RESID 49 (V): C 177.444 177.444 175.467 1.977 RESID 49 (V): CA 65.943 65.943 64.293 1.650 RESID 49 (V): CB 31.678 31.678 31.630 0.048 RESID 49 (V): H 7.969 7.969 7.991 -0.022 RESID 50 (L): N 119.329 119.329 114.605 4.724 RESID 50 (L): HA 4.012 4.012 4.682 -0.670 RESID 50 (L): C 178.085 178.085 175.876 2.209 RESID 50 (L): CA 57.917 57.917 54.276 3.641 RESID 50 (L): CB 41.706 41.706 41.303 0.403 RESID 50 (L): H 7.814 7.814 7.756 0.058 RESID 51 (W): N 118.186 118.186 121.993 -3.807 RESID 51 (W): HA 4.489 4.489 4.866 -0.377 RESID 51 (W): C 177.377 177.377 176.918 0.459 RESID 51 (W): CA 60.058 60.058 58.469 1.589 RESID 51 (W): CB 29.781 29.781 31.032 -1.251 RESID 51 (W): H 8.125 8.125 7.476 0.649 RESID 52 (T): N 113.180 113.180 115.223 -2.043 RESID 52 (T): HA 3.787 3.787 2.905 0.882 RESID 52 (T): C 176.309 176.309 176.643 -0.334 RESID 52 (T): CA 66.473 66.473 65.386 1.087 RESID 52 (T): CB 68.865 68.865 67.917 0.948 RESID 52 (T): H 8.079 8.079 6.990 1.089 RESID 53 (V): N 119.953 119.953 120.324 -0.371 RESID 53 (V): HA 3.648 3.648 3.506 0.142 RESID 53 (V): C 177.252 177.252 176.727 0.525 RESID 53 (V): CA 66.086 66.086 65.530 0.556 RESID 53 (V): CB 31.704 31.704 31.314 0.390 RESID 53 (V): H 7.913 7.913 8.177 -0.264 RESID 54 (F): N 118.204 118.204 119.458 -1.254 RESID 54 (F): HA 4.247 4.247 4.158 0.089 RESID 54 (F): C 177.144 177.144 177.435 -0.291 RESID 54 (F): CA 60.454 60.454 61.100 -0.646 RESID 54 (F): CB 39.116 39.116 38.882 0.234 RESID 54 (F): H 8.030 8.030 7.324 0.706 RESID 55 (R): N 117.725 117.725 118.038 -0.313 RESID 55 (R): HA 3.884 3.884 4.054 -0.170 RESID 55 (R): C 177.443 177.443 176.714 0.729 RESID 55 (R): CA 57.554 57.554 58.538 -0.984 RESID 55 (R): CB 29.807 29.807 29.973 -0.166 RESID 55 (R): H 8.034 8.034 8.129 -0.095 RESID 56 (K): N 118.622 118.622 116.054 2.568 RESID 56 (K): HA 4.164 4.164 4.574 -0.410 RESID 56 (K): C 177.418 177.418 175.987 1.431 RESID 56 (K): CA 57.517 57.517 55.044 2.473 RESID 56 (K): CB 32.808 32.808 32.159 0.649 RESID 56 (K): H 7.804 7.804 7.379 0.425 RESID 57 (K): N 118.937 118.937 121.814 -2.877 RESID 57 (K): HA 4.258 4.258 3.966 0.292 RESID 57 (K): C 177.029 177.029 178.145 -1.116 RESID 57 (K): CA 56.610 56.610 59.318 -2.708 RESID 57 (K): CB 32.878 32.878 32.642 0.236 RESID 57 (K): H 7.974 7.974 8.270 -0.296 RESID 58 (G): N 107.785 107.785 106.303 1.482 RESID 58 (G): C 173.543 173.543 175.116 -1.573 RESID 58 (G): CA 45.473 45.473 45.022 0.451 RESID 58 (G): H 8.136 8.136 8.456 -0.320 RESID 59 (H): N 117.024 117.024 121.050 -4.026 RESID 59 (H): HA 4.622 4.622 4.439 0.183 RESID 59 (H): C 174.183 174.183 174.384 -0.201 RESID 59 (H): CA 55.281 55.281 56.166 -0.885 RESID 59 (H): CB 29.081 29.081 30.367 -1.286 RESID 59 (H): H 8.163 8.163 8.327 -0.164 RESID 60 (H): N 118.841 118.841 116.993 1.848 RESID 60 (H): HA 4.630 4.630 4.933 -0.303 RESID 60 (H): C 174.157 174.157 174.091 0.066 RESID 60 (H): CA 55.340 55.340 55.904 -0.564 RESID 60 (H): CB 29.104 29.104 30.121 -1.017 RESID 60 (H): H 8.507 8.507 8.684 -0.177 RESID 61 (H): N 119.636 119.636 123.305 -3.669 RESID 61 (H): HA 4.654 4.654 4.603 0.051 RESID 61 (H): C 174.095 174.095 176.240 -2.145 RESID 61 (H): CA 55.329 55.329 55.986 -0.657 RESID 61 (H): CB 29.234 29.234 30.683 -1.449 RESID 61 (H): H 8.613 8.613 8.797 -0.184 RESID 62 (H): N 120.286 120.286 123.423 -3.137 RESID 62 (H): HA 4.660 4.660 4.845 -0.185 RESID 62 (H): C 173.928 173.928 174.379 -0.451 RESID 62 (H): CA 55.356 55.356 56.387 -1.031 RESID 62 (H): CB 29.329 29.329 28.198 1.131 RESID 62 (H): H 8.680 8.680 9.065 -0.385 RESID 63 (H): N 120.408 120.408 121.855 -1.447 RESID 63 (H): HA 4.649 4.649 4.718 -0.069 RESID 63 (H): C 173.437 173.437 173.862 -0.425 RESID 63 (H): CA 55.564 55.564 56.230 -0.666 RESID 63 (H): CB 29.483 29.483 29.651 -0.168 RESID 63 (H): H 8.541 8.541 7.878 0.663 N HA C CA CB H RESID 3 (E): -0.351 0.278 -1.116 -1.042 -0.561 0.241 RESID 4 (G): -0.092 ----- 0.856 1.016 ----- -0.103 RESID 5 (G): -0.663 ----- 1.376 0.926 ----- 0.883 RESID 6 (D): 0.087 0.351 0.437 -1.195 -1.166 0.092 RESID 7 (F): 8.840 -0.127 1.896 1.698 1.019 1.021 RESID 8 (D): -2.905 0.064 -0.437 0.091 0.146 -0.007 RESID 9 (N): -2.183 0.155 0.436 0.926 -0.467 -0.501 RESID 10 (Y): 2.245 0.276 -0.336 -0.670 1.897 0.158 RESID 11 (Y): -3.805 0.132 -1.500 -0.293 0.820 -0.973 RESID 12 (G): -6.678 ----- -0.632 0.060 ----- -1.029 RESID 13 (A): -1.629 0.270 0.811 0.077 2.198 -0.333 RESID 14 (D): 1.314 0.308 -0.452 -1.985 -1.054 -0.561 RESID 15 (N): 2.328 -0.119 -0.333 -0.782 -1.363 -0.168 RESID 16 (Q): 2.483 -0.227 1.834 0.760 -0.493 0.358 RESID 17 (S): 0.074 -0.292 1.415 2.054 -1.057 0.525 RESID 18 (E): -1.548 -0.050 0.457 -0.962 -0.195 -0.454 RESID 19 (C): -5.669 -0.124 -0.415 -0.479 -1.444 -0.394 RESID 20 (E): 5.383 -0.152 0.504 0.730 -2.027 0.371 RESID 21 (Y): -2.528 -0.492 0.572 1.225 2.690 0.004 RESID 22 (T): 1.572 -0.242 -0.642 0.545 -1.179 -0.086 RESID 23 (D): -3.860 0.089 -1.653 -2.512 -1.920 0.117 RESID 24 (W): 2.199 -0.160 1.280 2.894 2.369 -0.604 RESID 25 (K): -1.475 0.326 0.994 0.757 0.231 -0.104 RESID 26 (S): 1.884 -0.077 1.185 1.203 -0.825 0.159 RESID 27 (S): -3.762 -0.151 0.371 0.551 0.372 -0.739 RESID 28 (G): 5.111 ----- -0.061 1.308 ----- 0.356 RESID 29 (A): 2.145 0.280 0.625 0.610 2.045 0.058 RESID 30 (L): -1.068 -0.447 -0.634 3.146 0.719 -0.289 RESID 31 (I): -3.994 -0.328 ----- 0.933 -1.123 0.149 RESID 32 (P): ----- -0.039 ----- 1.369 0.210 ----- RESID 33 (A): 0.002 -0.372 0.174 2.884 -1.625 0.270 RESID 34 (I): -3.137 -0.022 1.095 -0.982 -0.948 0.429 RESID 35 (Y): 0.659 -0.069 0.786 0.897 -0.631 0.688 RESID 36 (M): -1.960 0.087 -0.165 0.138 -1.115 0.646 RESID 37 (L): 0.582 -0.106 2.083 3.045 2.196 -0.251 RESID 38 (V): 0.174 -0.585 1.348 3.027 -3.059 0.217 RESID 39 (F): -3.355 -0.192 2.624 1.085 -1.126 0.745 RESID 40 (L): 6.263 -0.273 3.481 3.234 0.240 1.453 RESID 41 (L): 1.292 -0.428 1.782 2.284 -0.853 0.947 RESID 42 (G): -1.956 ----- -0.314 -0.292 ----- 0.322 RESID 43 (T): -1.725 -0.234 -0.469 0.207 0.822 0.133 RESID 44 (T): -7.036 0.314 -0.800 -3.013 1.044 -0.553 RESID 45 (G): 1.103 ----- 0.571 0.552 ----- 0.116 RESID 46 (N): -1.128 -0.046 2.236 1.066 -0.605 0.487 RESID 47 (G): -2.223 ----- 1.673 1.980 ----- 0.059 RESID 48 (L): 0.131 -0.622 1.615 2.081 -1.304 0.307 RESID 49 (V): -1.650 -0.177 1.977 1.650 0.048 -0.022 RESID 50 (L): 4.724 -0.670 2.209 3.641 0.403 0.058 RESID 51 (W): -3.807 -0.377 0.459 1.589 -1.251 0.649 RESID 52 (T): -2.043 0.882 -0.334 1.087 0.948 1.089 RESID 53 (V): -0.371 0.142 0.525 0.556 0.390 -0.264 RESID 54 (F): -1.254 0.089 -0.291 -0.646 0.234 0.706 RESID 55 (R): -0.313 -0.170 0.729 -0.984 -0.166 -0.095 RESID 56 (K): 2.568 -0.410 1.431 2.473 0.649 0.425 RESID 57 (K): -2.877 0.292 -1.116 -2.708 0.236 -0.296 RESID 58 (G): 1.482 ----- -1.573 0.451 ----- -0.320 RESID 59 (H): -4.026 0.183 -0.201 -0.885 -1.286 -0.164 RESID 60 (H): 1.848 -0.303 0.066 -0.564 -1.017 -0.177 RESID 61 (H): -3.669 0.051 -2.145 -0.657 -1.449 -0.184 RESID 62 (H): -3.137 -0.185 -0.451 -1.031 1.131 -0.385 RESID 63 (H): -1.447 -0.069 -0.425 -0.666 -0.168 0.663 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 61 Average Difference: 0.524 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 67 Average Difference: 0.037 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 60 Average Difference: -0.415 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 62 Average Difference: -0.559 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 54 Average Difference: 0.142 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 61 Average Difference: -0.101 +/- 0.501 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.427 2.005 RESID 2 (E): HA 4.409 4.409 4.580 -0.171 RESID 2 (E): C 175.510 175.510 176.510 -1.000 RESID 2 (E): CA 56.216 56.216 55.969 0.247 RESID 2 (E): CB 29.538 29.538 29.509 0.029 RESID 2 (E): H 8.824 8.824 8.492 0.332 RESID 3 (E): N 121.813 121.813 119.911 1.902 RESID 3 (E): HA 4.378 4.378 4.145 0.233 RESID 3 (E): C 176.299 176.299 177.398 -1.099 RESID 3 (E): CA 56.292 56.292 56.928 -0.636 RESID 3 (E): CB 29.452 29.452 30.041 -0.589 RESID 3 (E): H 8.546 8.546 8.030 0.516 RESID 4 (G): N 109.619 109.619 107.459 2.160 RESID 4 (G): C 174.449 174.449 174.658 -0.209 RESID 4 (G): CA 45.530 45.530 44.674 0.856 RESID 4 (G): H 8.463 8.463 8.519 -0.056 RESID 5 (G): N 108.241 108.241 106.710 1.531 RESID 5 (G): C 173.965 173.965 175.326 -1.361 RESID 5 (G): CA 45.452 45.452 44.673 0.779 RESID 5 (G): H 8.220 8.220 7.989 0.231 RESID 6 (D): N 119.184 119.184 123.615 -4.431 RESID 6 (D): HA 4.598 4.598 4.305 0.293 RESID 6 (D): C 175.801 175.801 177.965 -2.164 RESID 6 (D): CA 53.912 53.912 56.419 -2.507 RESID 6 (D): CB 39.335 39.335 40.934 -1.599 RESID 6 (D): H 8.329 8.329 8.847 -0.518 RESID 7 (F): N 119.589 119.589 119.985 -0.396 RESID 7 (F): HA 4.480 4.480 4.272 0.208 RESID 7 (F): C 175.881 175.881 176.377 -0.496 RESID 7 (F): CA 58.821 58.821 60.267 -1.446 RESID 7 (F): CB 39.082 39.082 39.366 -0.284 RESID 7 (F): H 8.342 8.342 7.771 0.571 RESID 8 (D): N 118.430 118.430 118.956 -0.526 RESID 8 (D): HA 4.456 4.456 4.539 -0.083 RESID 8 (D): C 175.642 175.642 176.459 -0.817 RESID 8 (D): CA 54.603 54.603 54.443 0.160 RESID 8 (D): CB 38.584 38.584 40.219 -1.635 RESID 8 (D): H 8.223 8.223 8.062 0.161 RESID 9 (N): N 117.097 117.097 117.113 -0.016 RESID 9 (N): HA 4.559 4.559 4.279 0.280 RESID 9 (N): C 175.264 175.264 174.929 0.335 RESID 9 (N): CA 53.844 53.844 54.684 -0.840 RESID 9 (N): CB 38.715 38.715 37.889 0.827 RESID 9 (N): H 8.069 8.069 7.795 0.274 RESID 10 (Y): N 119.007 119.007 117.218 1.789 RESID 10 (Y): HA 4.349 4.349 4.489 -0.140 RESID 10 (Y): C 175.387 175.387 175.048 0.339 RESID 10 (Y): CA 59.194 59.194 58.860 0.334 RESID 10 (Y): CB 38.828 38.828 40.421 -1.593 RESID 10 (Y): H 7.901 7.901 7.191 0.710 RESID 11 (Y): N 117.992 117.992 119.416 -1.424 RESID 11 (Y): HA 4.443 4.443 4.152 0.291 RESID 11 (Y): C 175.765 175.765 175.761 0.004 RESID 11 (Y): CA 58.372 58.372 58.977 -0.605 RESID 11 (Y): CB 38.794 38.794 39.091 -0.297 RESID 11 (Y): H 7.885 7.885 8.221 -0.336 RESID 12 (G): N 108.601 108.601 110.207 -1.606 RESID 12 (G): C 173.934 173.934 174.240 -0.306 RESID 12 (G): CA 45.489 45.489 45.412 0.077 RESID 12 (G): H 7.861 7.861 8.165 -0.304 RESID 13 (A): N 122.926 122.926 121.701 1.225 RESID 13 (A): HA 4.279 4.279 4.235 0.044 RESID 13 (A): C 177.457 177.457 178.301 -0.844 RESID 13 (A): CA 52.782 52.782 53.359 -0.577 RESID 13 (A): CB 19.447 19.447 19.371 0.076 RESID 13 (A): H 7.985 7.985 7.888 0.097 RESID 14 (D): N 117.380 117.380 118.390 -1.010 RESID 14 (D): HA 4.640 4.640 4.389 0.251 RESID 14 (D): C 175.428 175.428 177.993 -2.565 RESID 14 (D): CA 53.672 53.672 56.243 -2.571 RESID 14 (D): CB 39.365 39.365 39.605 -0.240 RESID 14 (D): H 8.330 8.330 8.762 -0.432 RESID 15 (N): N 118.465 118.465 117.382 1.083 RESID 15 (N): HA 4.639 4.639 4.500 0.139 RESID 15 (N): C 175.467 175.467 175.994 -0.527 RESID 15 (N): CA 53.657 53.657 55.185 -1.528 RESID 15 (N): CB 38.968 38.968 38.512 0.456 RESID 15 (N): H 8.207 8.207 7.783 0.424 RESID 16 (Q): N 119.741 119.741 117.702 2.039 RESID 16 (Q): HA 4.315 4.315 4.504 -0.189 RESID 16 (Q): C 176.350 176.350 175.237 1.113 RESID 16 (Q): CA 56.640 56.640 55.646 0.994 RESID 16 (Q): CB 29.096 29.096 28.454 0.642 RESID 16 (Q): H 8.292 8.292 7.757 0.535 RESID 17 (S): N 115.772 115.772 114.529 1.243 RESID 17 (S): HA 4.390 4.390 4.592 -0.202 RESID 17 (S): C 174.799 174.799 172.793 2.006 RESID 17 (S): CA 59.165 59.165 56.890 2.275 RESID 17 (S): CB 63.651 63.651 65.331 -1.679 RESID 17 (S): H 8.224 8.224 7.710 0.514 RESID 18 (E): N 121.211 121.211 122.008 -0.797 RESID 18 (E): HA 4.318 4.318 4.361 -0.043 RESID 18 (E): C 176.201 176.201 176.070 0.131 RESID 18 (E): CA 56.725 56.725 57.918 -1.193 RESID 18 (E): CB 28.965 28.965 28.454 0.511 RESID 18 (E): H 8.285 8.285 8.662 -0.377 RESID 19 (C): N 118.653 118.653 124.623 -5.970 RESID 19 (C): HA 4.423 4.423 4.414 0.009 RESID 19 (C): C 174.698 174.698 174.447 0.251 RESID 19 (C): CA 59.075 59.075 59.723 -0.648 RESID 19 (C): CB 27.850 27.850 29.481 -1.631 RESID 19 (C): H 8.202 8.202 8.682 -0.480 RESID 20 (E): N 121.851 121.851 116.982 4.869 RESID 20 (E): HA 4.265 4.265 4.266 -0.001 RESID 20 (E): C 176.100 176.100 173.934 2.166 RESID 20 (E): CA 56.822 56.822 55.430 1.392 RESID 20 (E): CB 28.976 28.976 30.413 -1.437 RESID 20 (E): H 8.349 8.349 7.683 0.666 RESID 21 (Y): N 118.491 118.491 117.178 1.313 RESID 21 (Y): HA 4.418 4.418 4.992 -0.574 RESID 21 (Y): C 175.881 175.881 175.143 0.738 RESID 21 (Y): CA 58.731 58.731 57.801 0.930 RESID 21 (Y): CB 38.626 38.626 39.602 -0.976 RESID 21 (Y): H 7.974 7.974 7.892 0.082 RESID 22 (T): N 112.161 112.161 111.971 0.190 RESID 22 (T): HA 4.105 4.105 4.318 -0.213 RESID 22 (T): C 174.666 174.666 174.862 -0.196 RESID 22 (T): CA 63.190 63.190 63.141 0.049 RESID 22 (T): CB 69.306 69.306 69.528 -0.222 RESID 22 (T): H 7.747 7.747 7.854 -0.107 RESID 23 (D): N 120.529 120.529 123.004 -2.475 RESID 23 (D): HA 4.654 4.654 4.596 0.058 RESID 23 (D): C 176.119 176.119 176.328 -0.209 RESID 23 (D): CA 53.903 53.903 54.947 -1.044 RESID 23 (D): CB 39.138 39.138 40.731 -1.593 RESID 23 (D): H 8.114 8.114 8.455 -0.341 RESID 24 (W): N 121.466 121.466 117.973 3.493 RESID 24 (W): HA 4.476 4.476 4.795 -0.319 RESID 24 (W): C 176.578 176.578 175.096 1.482 RESID 24 (W): CA 58.311 58.311 55.139 3.172 RESID 24 (W): CB 29.186 29.186 27.967 1.219 RESID 24 (W): H 8.034 8.034 7.765 0.269 RESID 25 (K): N 119.430 119.430 122.096 -2.666 RESID 25 (K): HA 4.045 4.045 3.439 0.606 RESID 25 (K): C 176.798 176.798 176.050 0.748 RESID 25 (K): CA 57.761 57.761 56.998 0.763 RESID 25 (K): CB 32.409 32.409 32.932 -0.523 RESID 25 (K): H 7.880 7.880 7.270 0.610 RESID 26 (S): N 113.780 113.780 118.464 -4.684 RESID 26 (S): HA 4.461 4.461 4.466 -0.005 RESID 26 (S): C 174.957 174.957 174.512 0.445 RESID 26 (S): CA 58.760 58.760 57.130 1.629 RESID 26 (S): CB 63.889 63.889 62.757 1.132 RESID 26 (S): H 7.893 7.893 8.024 -0.131 RESID 27 (S): N 116.730 116.730 119.267 -2.537 RESID 27 (S): HA 4.328 4.328 4.192 0.136 RESID 27 (S): C 175.563 175.563 175.372 0.191 RESID 27 (S): CA 59.856 59.856 58.866 0.990 RESID 27 (S): CB 63.819 63.819 63.269 0.550 RESID 27 (S): H 8.137 8.137 8.504 -0.367 RESID 28 (G): N 110.734 110.734 107.172 3.562 RESID 28 (G): C 174.314 174.314 173.413 0.901 RESID 28 (G): CA 46.125 46.125 44.723 1.402 RESID 28 (G): H 8.477 8.477 7.677 0.800 RESID 29 (A): N 121.690 121.690 121.920 -0.230 RESID 29 (A): HA 4.289 4.289 4.071 0.218 RESID 29 (A): C 177.330 177.330 177.041 0.289 RESID 29 (A): CA 53.174 53.174 53.645 -0.471 RESID 29 (A): CB 19.884 19.884 18.213 1.671 RESID 29 (A): H 8.189 8.189 8.310 -0.121 RESID 30 (L): N 117.292 117.292 116.387 0.905 RESID 30 (L): HA 4.079 4.079 4.386 -0.307 RESID 30 (L): C 177.377 177.377 177.495 -0.118 RESID 30 (L): CA 58.234 58.234 56.154 2.080 RESID 30 (L): CB 42.414 42.414 42.920 -0.506 RESID 30 (L): H 7.873 7.873 7.862 0.011 RESID 31 (I): N 116.517 116.517 121.972 -5.455 RESID 31 (I): HA 3.883 3.883 4.072 -0.189 RESID 31 (I): CA 66.266 66.266 64.995 1.271 RESID 31 (I): CB 34.756 34.756 35.475 -0.719 RESID 31 (I): H 8.262 8.262 8.523 -0.261 RESID 32 (P): HA 4.212 4.212 4.515 -0.303 RESID 32 (P): CA 65.993 65.993 66.382 -0.389 RESID 32 (P): CB 30.992 30.992 30.981 0.011 RESID 33 (A): N 118.208 118.208 120.887 -2.679 RESID 33 (A): HA 4.066 4.066 4.167 -0.101 RESID 33 (A): C 178.814 178.814 179.954 -1.140 RESID 33 (A): CA 55.689 55.689 55.048 0.641 RESID 33 (A): CB 18.379 18.379 18.351 0.028 RESID 33 (A): H 7.613 7.613 8.109 -0.496 RESID 34 (I): N 117.730 117.730 119.203 -1.473 RESID 34 (I): HA 3.665 3.665 3.655 0.010 RESID 34 (I): C 177.826 177.826 178.172 -0.346 RESID 34 (I): CA 65.154 65.154 65.282 -0.128 RESID 34 (I): CB 37.283 37.283 38.037 -0.754 RESID 34 (I): H 8.259 8.259 7.457 0.802 RESID 35 (Y): N 118.693 118.693 120.264 -1.571 RESID 35 (Y): HA 4.093 4.093 4.175 -0.082 RESID 35 (Y): C 177.885 177.885 177.384 0.501 RESID 35 (Y): CA 61.638 61.638 61.380 0.258 RESID 35 (Y): CB 37.924 37.924 38.650 -0.726 RESID 35 (Y): H 8.347 8.347 8.280 0.067 RESID 36 (M): N 117.356 117.356 118.842 -1.486 RESID 36 (M): HA 4.220 4.220 3.784 0.436 RESID 36 (M): C 177.903 177.903 178.595 -0.692 RESID 36 (M): CA 58.653 58.653 57.876 0.777 RESID 36 (M): CB 32.172 32.172 32.119 0.053 RESID 36 (M): H 8.252 8.252 8.272 -0.020 RESID 37 (L): N 119.978 119.978 117.153 2.825 RESID 37 (L): HA 4.028 4.028 4.050 -0.022 RESID 37 (L): C 178.393 178.393 178.656 -0.263 RESID 37 (L): CA 58.642 58.642 57.286 1.356 RESID 37 (L): CB 41.989 41.989 41.564 0.425 RESID 37 (L): H 8.301 8.301 8.231 0.070 RESID 38 (V): N 117.991 117.991 116.281 1.710 RESID 38 (V): HA 3.502 3.502 4.027 -0.525 RESID 38 (V): C 177.962 177.962 176.987 0.975 RESID 38 (V): CA 67.155 67.155 62.852 4.303 RESID 38 (V): CB 31.415 31.415 31.782 -0.367 RESID 38 (V): H 8.414 8.414 7.449 0.964 RESID 39 (F): N 119.830 119.830 122.213 -2.383 RESID 39 (F): HA 4.178 4.178 4.140 0.038 RESID 39 (F): C 178.233 178.233 175.776 2.457 RESID 39 (F): CA 61.503 61.503 60.900 0.603 RESID 39 (F): CB 39.058 39.058 38.906 0.152 RESID 39 (F): H 8.337 8.337 7.710 0.627 RESID 40 (L): N 119.985 119.985 110.891 9.094 RESID 40 (L): HA 3.966 3.966 4.142 -0.176 RESID 40 (L): C 179.279 179.279 175.835 3.444 RESID 40 (L): CA 57.872 57.872 54.652 3.220 RESID 40 (L): CB 42.387 42.387 42.209 0.178 RESID 40 (L): H 8.603 8.603 7.046 1.557 RESID 41 (L): N 118.649 118.649 119.845 -1.196 RESID 41 (L): HA 4.044 4.044 4.442 -0.398 RESID 41 (L): C 178.670 178.670 176.556 2.114 RESID 41 (L): CA 57.683 57.683 54.285 3.398 RESID 41 (L): CB 41.931 41.931 41.869 0.062 RESID 41 (L): H 8.486 8.486 7.336 1.150 RESID 42 (G): N 105.262 105.262 107.893 -2.631 RESID 42 (G): C 174.814 174.814 174.498 0.316 RESID 42 (G): CA 46.405 46.405 46.169 0.236 RESID 42 (G): H 8.289 8.289 8.475 -0.186 RESID 43 (T): N 111.955 111.955 114.996 -3.041 RESID 43 (T): HA 4.243 4.243 4.707 -0.464 RESID 43 (T): C 175.888 175.888 175.759 0.129 RESID 43 (T): CA 63.505 63.505 62.662 0.843 RESID 43 (T): CB 69.598 69.598 70.404 -0.806 RESID 43 (T): H 7.891 7.891 7.918 -0.027 RESID 44 (T): N 111.997 111.997 117.267 -5.270 RESID 44 (T): HA 4.320 4.320 3.970 0.350 RESID 44 (T): C 175.543 175.543 175.901 -0.358 RESID 44 (T): CA 63.009 63.009 65.718 -2.709 RESID 44 (T): CB 69.881 69.881 68.900 0.981 RESID 44 (T): H 7.740 7.740 7.533 0.207 RESID 45 (G): N 109.564 109.564 108.750 0.814 RESID 45 (G): C 174.928 174.928 173.998 0.930 RESID 45 (G): CA 46.420 46.420 45.397 1.023 RESID 45 (G): H 8.243 8.243 8.210 0.033 RESID 46 (N): N 117.851 117.851 117.369 0.482 RESID 46 (N): HA 4.717 4.717 4.440 0.277 RESID 46 (N): C 176.127 176.127 175.314 0.813 RESID 46 (N): CA 54.614 54.614 53.469 1.145 RESID 46 (N): CB 39.311 39.311 38.260 1.051 RESID 46 (N): H 8.170 8.170 8.006 0.164 RESID 47 (G): N 108.287 108.287 110.222 -1.935 RESID 47 (G): C 174.612 174.612 174.520 0.092 RESID 47 (G): CA 47.241 47.241 45.060 2.181 RESID 47 (G): H 8.663 8.663 8.409 0.254 RESID 48 (L): N 120.479 120.479 121.945 -1.466 RESID 48 (L): HA 4.268 4.268 4.797 -0.529 RESID 48 (L): C 179.407 179.407 177.407 2.000 RESID 48 (L): CA 57.592 57.592 55.596 1.996 RESID 48 (L): CB 41.738 41.738 42.256 -0.518 RESID 48 (L): H 8.149 8.149 8.132 0.017 RESID 49 (V): N 119.968 119.968 113.469 6.499 RESID 49 (V): HA 3.816 3.816 4.190 -0.374 RESID 49 (V): C 177.444 177.444 175.056 2.388 RESID 49 (V): CA 65.943 65.943 62.519 3.424 RESID 49 (V): CB 31.678 31.678 31.634 0.045 RESID 49 (V): H 7.969 7.969 7.667 0.302 RESID 50 (L): N 119.329 119.329 113.614 5.715 RESID 50 (L): HA 4.012 4.012 4.722 -0.710 RESID 50 (L): C 178.085 178.085 176.618 1.467 RESID 50 (L): CA 57.917 57.917 55.291 2.626 RESID 50 (L): CB 41.706 41.706 42.249 -0.543 RESID 50 (L): H 7.814 7.814 7.649 0.165 RESID 51 (W): N 118.186 118.186 122.862 -4.676 RESID 51 (W): HA 4.489 4.489 4.700 -0.211 RESID 51 (W): C 177.377 177.377 178.077 -0.700 RESID 51 (W): CA 60.058 60.058 59.324 0.734 RESID 51 (W): CB 29.781 29.781 30.093 -0.312 RESID 51 (W): H 8.125 8.125 7.742 0.383 RESID 52 (T): N 113.180 113.180 115.609 -2.429 RESID 52 (T): HA 3.787 3.787 3.120 0.667 RESID 52 (T): C 176.309 176.309 175.321 0.988 RESID 52 (T): CA 66.473 66.473 64.545 1.928 RESID 52 (T): CB 68.865 68.865 67.635 1.230 RESID 52 (T): H 8.079 8.079 8.107 -0.027 RESID 53 (V): N 119.953 119.953 118.785 1.168 RESID 53 (V): HA 3.648 3.648 3.824 -0.176 RESID 53 (V): C 177.252 177.252 176.811 0.441 RESID 53 (V): CA 66.086 66.086 63.899 2.187 RESID 53 (V): CB 31.704 31.704 31.559 0.145 RESID 53 (V): H 7.913 7.913 7.468 0.445 RESID 54 (F): N 118.204 118.204 121.970 -3.766 RESID 54 (F): HA 4.247 4.247 4.204 0.043 RESID 54 (F): C 177.144 177.144 176.155 0.989 RESID 54 (F): CA 60.454 60.454 60.856 -0.402 RESID 54 (F): CB 39.116 39.116 39.469 -0.353 RESID 54 (F): H 8.030 8.030 8.388 -0.358 RESID 55 (R): N 117.725 117.725 116.389 1.336 RESID 55 (R): HA 3.884 3.884 4.253 -0.369 RESID 55 (R): C 177.443 177.443 176.641 0.802 RESID 55 (R): CA 57.554 57.554 56.185 1.369 RESID 55 (R): CB 29.807 29.807 30.906 -1.099 RESID 55 (R): H 8.034 8.034 7.748 0.286 RESID 56 (K): N 118.622 118.622 118.789 -0.167 RESID 56 (K): HA 4.164 4.164 4.391 -0.227 RESID 56 (K): C 177.418 177.418 176.510 0.908 RESID 56 (K): CA 57.517 57.517 54.448 3.069 RESID 56 (K): CB 32.808 32.808 32.027 0.781 RESID 56 (K): H 7.804 7.804 7.522 0.282 RESID 57 (K): N 118.937 118.937 123.149 -4.212 RESID 57 (K): HA 4.258 4.258 4.060 0.198 RESID 57 (K): C 177.029 177.029 177.474 -0.445 RESID 57 (K): CA 56.610 56.610 55.901 0.709 RESID 57 (K): CB 32.878 32.878 30.646 2.232 RESID 57 (K): H 7.974 7.974 7.662 0.312 RESID 58 (G): N 107.785 107.785 111.149 -3.364 RESID 58 (G): C 173.543 173.543 174.409 -0.866 RESID 58 (G): CA 45.473 45.473 46.510 -1.037 RESID 58 (G): H 8.136 8.136 8.745 -0.609 RESID 59 (H): N 117.024 117.024 117.776 -0.752 RESID 59 (H): HA 4.622 4.622 4.599 0.023 RESID 59 (H): C 174.183 174.183 174.207 -0.024 RESID 59 (H): CA 55.281 55.281 55.651 -0.370 RESID 59 (H): CB 29.081 29.081 30.234 -1.153 RESID 59 (H): H 8.163 8.163 7.761 0.402 RESID 60 (H): N 118.841 118.841 122.740 -3.899 RESID 60 (H): HA 4.630 4.630 4.118 0.512 RESID 60 (H): C 174.157 174.157 173.095 1.062 RESID 60 (H): CA 55.340 55.340 57.140 -1.800 RESID 60 (H): CB 29.104 29.104 29.928 -0.824 RESID 60 (H): H 8.507 8.507 8.503 0.004 RESID 61 (H): N 119.636 119.636 117.194 2.442 RESID 61 (H): HA 4.654 4.654 4.744 -0.090 RESID 61 (H): C 174.095 174.095 174.627 -0.532 RESID 61 (H): CA 55.329 55.329 54.996 0.333 RESID 61 (H): CB 29.234 29.234 31.780 -2.546 RESID 61 (H): H 8.613 8.613 8.096 0.517 RESID 62 (H): N 120.286 120.286 120.103 0.183 RESID 62 (H): HA 4.660 4.660 4.181 0.479 RESID 62 (H): C 173.928 173.928 173.898 0.030 RESID 62 (H): CA 55.356 55.356 56.934 -1.577 RESID 62 (H): CB 29.329 29.329 28.361 0.968 RESID 62 (H): H 8.680 8.680 8.541 0.139 RESID 63 (H): N 120.408 120.408 122.800 -2.392 RESID 63 (H): HA 4.649 4.649 4.490 0.159 RESID 63 (H): C 173.437 173.437 173.804 -0.367 RESID 63 (H): CA 55.564 55.564 55.450 0.114 RESID 63 (H): CB 29.483 29.483 29.860 -0.377 RESID 63 (H): H 8.541 8.541 8.505 0.036 N HA C CA CB H RESID 3 (E): 1.902 0.233 -1.099 -0.636 -0.589 0.516 RESID 4 (G): 2.160 ----- -0.209 0.856 ----- -0.056 RESID 5 (G): 1.531 ----- -1.361 0.779 ----- 0.231 RESID 6 (D): -4.431 0.293 -2.164 -2.507 -1.599 -0.518 RESID 7 (F): -0.396 0.208 -0.496 -1.446 -0.284 0.571 RESID 8 (D): -0.526 -0.083 -0.817 0.160 -1.635 0.161 RESID 9 (N): -0.016 0.280 0.335 -0.840 0.827 0.274 RESID 10 (Y): 1.789 -0.140 0.339 0.334 -1.593 0.710 RESID 11 (Y): -1.424 0.291 0.004 -0.605 -0.297 -0.336 RESID 12 (G): -1.606 ----- -0.306 0.077 ----- -0.304 RESID 13 (A): 1.225 0.044 -0.844 -0.577 0.076 0.097 RESID 14 (D): -1.010 0.251 -2.565 -2.571 -0.240 -0.432 RESID 15 (N): 1.083 0.139 -0.527 -1.528 0.456 0.424 RESID 16 (Q): 2.039 -0.189 1.113 0.994 0.642 0.535 RESID 17 (S): 1.243 -0.202 2.006 2.275 -1.679 0.514 RESID 18 (E): -0.797 -0.043 0.131 -1.193 0.511 -0.377 RESID 19 (C): -5.970 0.009 0.251 -0.648 -1.631 -0.480 RESID 20 (E): 4.869 -0.001 2.166 1.392 -1.437 0.666 RESID 21 (Y): 1.313 -0.574 0.738 0.930 -0.976 0.082 RESID 22 (T): 0.190 -0.213 -0.196 0.049 -0.222 -0.107 RESID 23 (D): -2.475 0.058 -0.209 -1.044 -1.593 -0.341 RESID 24 (W): 3.493 -0.319 1.482 3.172 1.219 0.269 RESID 25 (K): -2.666 0.606 0.748 0.763 -0.523 0.610 RESID 26 (S): -4.684 -0.005 0.445 1.629 1.132 -0.131 RESID 27 (S): -2.537 0.136 0.191 0.990 0.550 -0.367 RESID 28 (G): 3.562 ----- 0.901 1.402 ----- 0.800 RESID 29 (A): -0.230 0.218 0.289 -0.471 1.671 -0.121 RESID 30 (L): 0.905 -0.307 -0.118 2.080 -0.506 0.011 RESID 31 (I): -5.455 -0.189 ----- 1.271 -0.719 -0.261 RESID 32 (P): ----- -0.303 ----- -0.389 0.011 ----- RESID 33 (A): -2.679 -0.101 -1.140 0.641 0.028 -0.496 RESID 34 (I): -1.473 0.010 -0.346 -0.128 -0.754 0.802 RESID 35 (Y): -1.571 -0.082 0.501 0.258 -0.726 0.067 RESID 36 (M): -1.486 0.436 -0.692 0.777 0.053 -0.020 RESID 37 (L): 2.825 -0.022 -0.263 1.356 0.425 0.070 RESID 38 (V): 1.710 -0.525 0.975 4.303 -0.367 0.964 RESID 39 (F): -2.383 0.038 2.457 0.603 0.152 0.627 RESID 40 (L): 9.094 -0.176 3.444 3.220 0.178 1.557 RESID 41 (L): -1.196 -0.398 2.114 3.398 0.062 1.150 RESID 42 (G): -2.631 ----- 0.316 0.236 ----- -0.186 RESID 43 (T): -3.041 -0.464 0.129 0.843 -0.806 -0.027 RESID 44 (T): -5.270 0.350 -0.358 -2.709 0.981 0.207 RESID 45 (G): 0.814 ----- 0.930 1.023 ----- 0.033 RESID 46 (N): 0.482 0.277 0.813 1.145 1.051 0.164 RESID 47 (G): -1.935 ----- 0.092 2.181 ----- 0.254 RESID 48 (L): -1.466 -0.529 2.000 1.996 -0.518 0.017 RESID 49 (V): 6.499 -0.374 2.388 3.424 0.045 0.302 RESID 50 (L): 5.715 -0.710 1.467 2.626 -0.543 0.165 RESID 51 (W): -4.676 -0.211 -0.700 0.734 -0.312 0.383 RESID 52 (T): -2.429 0.667 0.988 1.928 1.230 -0.027 RESID 53 (V): 1.168 -0.176 0.441 2.187 0.145 0.445 RESID 54 (F): -3.766 0.043 0.989 -0.402 -0.353 -0.358 RESID 55 (R): 1.336 -0.369 0.802 1.369 -1.099 0.286 RESID 56 (K): -0.167 -0.227 0.908 3.069 0.781 0.282 RESID 57 (K): -4.212 0.198 -0.445 0.709 2.232 0.312 RESID 58 (G): -3.364 ----- -0.866 -1.037 ----- -0.609 RESID 59 (H): -0.752 0.023 -0.024 -0.370 -1.153 0.402 RESID 60 (H): -3.899 0.512 1.062 -1.800 -0.824 0.004 RESID 61 (H): 2.442 -0.090 -0.532 0.333 -2.546 0.517 RESID 62 (H): 0.183 0.479 0.030 -1.577 0.968 0.139 RESID 63 (H): -2.392 0.159 -0.367 0.114 -0.377 0.036 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 61 Average Difference: 0.384 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 67 Average Difference: -0.004 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 60 Average Difference: -0.272 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.630 ppm Count: 62 Average Difference: -0.571 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 54 Average Difference: 0.193 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 61 Average Difference: -0.171 +/- 0.429 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 125.167 -1.735 RESID 2 (E): HA 4.409 4.409 4.512 -0.103 RESID 2 (E): C 175.510 175.510 175.957 -0.447 RESID 2 (E): CA 56.216 56.216 56.004 0.212 RESID 2 (E): CB 29.538 29.538 28.563 0.975 RESID 2 (E): H 8.824 8.824 8.635 0.189 RESID 3 (E): N 121.813 121.813 120.376 1.437 RESID 3 (E): HA 4.378 4.378 4.199 0.179 RESID 3 (E): C 176.299 176.299 177.300 -1.001 RESID 3 (E): CA 56.292 56.292 57.227 -0.935 RESID 3 (E): CB 29.452 29.452 30.217 -0.765 RESID 3 (E): H 8.546 8.546 7.856 0.690 RESID 4 (G): N 109.619 109.619 110.268 -0.649 RESID 4 (G): C 174.449 174.449 174.415 0.034 RESID 4 (G): CA 45.530 45.530 44.416 1.114 RESID 4 (G): H 8.463 8.463 8.415 0.048 RESID 5 (G): N 108.241 108.241 107.212 1.029 RESID 5 (G): C 173.965 173.965 174.650 -0.685 RESID 5 (G): CA 45.452 45.452 44.228 1.224 RESID 5 (G): H 8.220 8.220 7.825 0.395 RESID 6 (D): N 119.184 119.184 119.031 0.153 RESID 6 (D): HA 4.598 4.598 4.407 0.191 RESID 6 (D): C 175.801 175.801 177.028 -1.227 RESID 6 (D): CA 53.912 53.912 55.762 -1.850 RESID 6 (D): CB 39.335 39.335 40.949 -1.614 RESID 6 (D): H 8.329 8.329 8.585 -0.256 RESID 7 (F): N 119.589 119.589 119.072 0.517 RESID 7 (F): HA 4.480 4.480 4.283 0.197 RESID 7 (F): C 175.881 175.881 176.775 -0.894 RESID 7 (F): CA 58.821 58.821 59.988 -1.167 RESID 7 (F): CB 39.082 39.082 39.031 0.051 RESID 7 (F): H 8.342 8.342 7.952 0.390 RESID 8 (D): N 118.430 118.430 118.441 -0.011 RESID 8 (D): HA 4.456 4.456 4.587 -0.131 RESID 8 (D): C 175.642 175.642 175.625 0.017 RESID 8 (D): CA 54.603 54.603 55.392 -0.789 RESID 8 (D): CB 38.584 38.584 41.688 -3.104 RESID 8 (D): H 8.223 8.223 8.616 -0.393 RESID 9 (N): N 117.097 117.097 120.892 -3.795 RESID 9 (N): HA 4.559 4.559 4.595 -0.036 RESID 9 (N): C 175.264 175.264 175.884 -0.620 RESID 9 (N): CA 53.844 53.844 54.068 -0.224 RESID 9 (N): CB 38.715 38.715 38.942 -0.227 RESID 9 (N): H 8.069 8.069 8.610 -0.541 RESID 10 (Y): N 119.007 119.007 118.299 0.708 RESID 10 (Y): HA 4.349 4.349 4.511 -0.162 RESID 10 (Y): C 175.387 175.387 175.660 -0.273 RESID 10 (Y): CA 59.194 59.194 59.352 -0.158 RESID 10 (Y): CB 38.828 38.828 39.072 -0.244 RESID 10 (Y): H 7.901 7.901 7.862 0.039 RESID 11 (Y): N 117.992 117.992 117.813 0.179 RESID 11 (Y): HA 4.443 4.443 4.314 0.129 RESID 11 (Y): C 175.765 175.765 175.870 -0.105 RESID 11 (Y): CA 58.372 58.372 58.263 0.109 RESID 11 (Y): CB 38.794 38.794 39.276 -0.482 RESID 11 (Y): H 7.885 7.885 8.409 -0.524 RESID 12 (G): N 108.601 108.601 109.105 -0.504 RESID 12 (G): C 173.934 173.934 175.051 -1.117 RESID 12 (G): CA 45.489 45.489 45.552 -0.063 RESID 12 (G): H 7.861 7.861 8.123 -0.262 RESID 13 (A): N 122.926 122.926 122.139 0.787 RESID 13 (A): HA 4.279 4.279 4.138 0.141 RESID 13 (A): C 177.457 177.457 178.861 -1.404 RESID 13 (A): CA 52.782 52.782 53.917 -1.135 RESID 13 (A): CB 19.447 19.447 19.079 0.368 RESID 13 (A): H 7.985 7.985 8.159 -0.174 RESID 14 (D): N 117.380 117.380 117.360 0.020 RESID 14 (D): HA 4.640 4.640 4.374 0.266 RESID 14 (D): C 175.428 175.428 178.131 -2.703 RESID 14 (D): CA 53.672 53.672 56.123 -2.451 RESID 14 (D): CB 39.365 39.365 40.651 -1.286 RESID 14 (D): H 8.330 8.330 8.735 -0.405 RESID 15 (N): N 118.465 118.465 117.729 0.736 RESID 15 (N): HA 4.639 4.639 4.523 0.116 RESID 15 (N): C 175.467 175.467 176.487 -1.020 RESID 15 (N): CA 53.657 53.657 55.238 -1.581 RESID 15 (N): CB 38.968 38.968 38.747 0.221 RESID 15 (N): H 8.207 8.207 7.582 0.625 RESID 16 (Q): N 119.741 119.741 116.808 2.933 RESID 16 (Q): HA 4.315 4.315 4.594 -0.279 RESID 16 (Q): C 176.350 176.350 175.304 1.046 RESID 16 (Q): CA 56.640 56.640 55.073 1.567 RESID 16 (Q): CB 29.096 29.096 28.419 0.677 RESID 16 (Q): H 8.292 8.292 7.843 0.449 RESID 17 (S): N 115.772 115.772 115.824 -0.052 RESID 17 (S): HA 4.390 4.390 4.599 -0.209 RESID 17 (S): C 174.799 174.799 173.925 0.874 RESID 17 (S): CA 59.165 59.165 57.038 2.127 RESID 17 (S): CB 63.651 63.651 65.371 -1.720 RESID 17 (S): H 8.224 8.224 7.714 0.510 RESID 18 (E): N 121.211 121.211 122.411 -1.200 RESID 18 (E): HA 4.318 4.318 4.257 0.061 RESID 18 (E): C 176.201 176.201 175.516 0.685 RESID 18 (E): CA 56.725 56.725 58.349 -1.624 RESID 18 (E): CB 28.965 28.965 28.104 0.861 RESID 18 (E): H 8.285 8.285 8.857 -0.572 RESID 19 (C): N 118.653 118.653 121.772 -3.119 RESID 19 (C): HA 4.423 4.423 4.685 -0.262 RESID 19 (C): C 174.698 174.698 174.616 0.082 RESID 19 (C): CA 59.075 59.075 59.335 -0.260 RESID 19 (C): CB 27.850 27.850 30.685 -2.835 RESID 19 (C): H 8.202 8.202 9.031 -0.829 RESID 20 (E): N 121.851 121.851 118.034 3.817 RESID 20 (E): HA 4.265 4.265 4.443 -0.178 RESID 20 (E): C 176.100 176.100 174.968 1.132 RESID 20 (E): CA 56.822 56.822 55.940 0.882 RESID 20 (E): CB 28.976 28.976 30.325 -1.349 RESID 20 (E): H 8.349 8.349 8.059 0.290 RESID 21 (Y): N 118.491 118.491 117.829 0.662 RESID 21 (Y): HA 4.418 4.418 5.172 -0.754 RESID 21 (Y): C 175.881 175.881 174.975 0.906 RESID 21 (Y): CA 58.731 58.731 58.166 0.565 RESID 21 (Y): CB 38.626 38.626 38.967 -0.341 RESID 21 (Y): H 7.974 7.974 8.044 -0.070 RESID 22 (T): N 112.161 112.161 112.655 -0.494 RESID 22 (T): HA 4.105 4.105 4.424 -0.319 RESID 22 (T): C 174.666 174.666 174.237 0.429 RESID 22 (T): CA 63.190 63.190 62.861 0.329 RESID 22 (T): CB 69.306 69.306 69.511 -0.205 RESID 22 (T): H 7.747 7.747 7.870 -0.123 RESID 23 (D): N 120.529 120.529 122.499 -1.970 RESID 23 (D): HA 4.654 4.654 4.536 0.118 RESID 23 (D): C 176.119 176.119 177.994 -1.875 RESID 23 (D): CA 53.903 53.903 55.994 -2.091 RESID 23 (D): CB 39.138 39.138 40.885 -1.747 RESID 23 (D): H 8.114 8.114 8.286 -0.172 RESID 24 (W): N 121.466 121.466 120.256 1.210 RESID 24 (W): HA 4.476 4.476 4.236 0.240 RESID 24 (W): C 176.578 176.578 177.192 -0.614 RESID 24 (W): CA 58.311 58.311 58.206 0.105 RESID 24 (W): CB 29.186 29.186 28.423 0.763 RESID 24 (W): H 8.034 8.034 8.564 -0.530 RESID 25 (K): N 119.430 119.430 118.083 1.347 RESID 25 (K): HA 4.045 4.045 2.842 1.203 RESID 25 (K): C 176.798 176.798 176.977 -0.179 RESID 25 (K): CA 57.761 57.761 57.797 -0.035 RESID 25 (K): CB 32.409 32.409 31.051 1.358 RESID 25 (K): H 7.880 7.880 6.690 1.190 RESID 26 (S): N 113.780 113.780 113.537 0.243 RESID 26 (S): HA 4.461 4.461 4.271 0.190 RESID 26 (S): C 174.957 174.957 174.298 0.659 RESID 26 (S): CA 58.760 58.760 59.254 -0.494 RESID 26 (S): CB 63.889 63.889 63.734 0.155 RESID 26 (S): H 7.893 7.893 8.094 -0.201 RESID 27 (S): N 116.730 116.730 113.821 2.909 RESID 27 (S): HA 4.328 4.328 4.278 0.050 RESID 27 (S): C 175.563 175.563 174.288 1.275 RESID 27 (S): CA 59.856 59.856 59.919 -0.063 RESID 27 (S): CB 63.819 63.819 62.544 1.275 RESID 27 (S): H 8.137 8.137 8.484 -0.347 RESID 28 (G): N 110.734 110.734 104.152 6.582 RESID 28 (G): C 174.314 174.314 173.183 1.131 RESID 28 (G): CA 46.125 46.125 45.005 1.120 RESID 28 (G): H 8.477 8.477 7.954 0.523 RESID 29 (A): N 121.690 121.690 121.074 0.616 RESID 29 (A): HA 4.289 4.289 4.430 -0.141 RESID 29 (A): C 177.330 177.330 176.408 0.922 RESID 29 (A): CA 53.174 53.174 53.384 -0.210 RESID 29 (A): CB 19.884 19.884 19.229 0.655 RESID 29 (A): H 8.189 8.189 7.815 0.374 RESID 30 (L): N 117.292 117.292 117.904 -0.612 RESID 30 (L): HA 4.079 4.079 4.348 -0.269 RESID 30 (L): C 177.377 177.377 177.846 -0.469 RESID 30 (L): CA 58.234 58.234 56.162 2.072 RESID 30 (L): CB 42.414 42.414 42.116 0.298 RESID 30 (L): H 7.873 7.873 7.745 0.128 RESID 31 (I): N 116.517 116.517 120.727 -4.210 RESID 31 (I): HA 3.883 3.883 4.088 -0.205 RESID 31 (I): CA 66.266 66.266 63.851 2.415 RESID 31 (I): CB 34.756 34.756 35.723 -0.967 RESID 31 (I): H 8.262 8.262 8.164 0.098 RESID 32 (P): HA 4.212 4.212 4.243 -0.031 RESID 32 (P): CA 65.993 65.993 64.565 1.428 RESID 32 (P): CB 30.992 30.992 30.631 0.361 RESID 33 (A): N 118.208 118.208 119.437 -1.229 RESID 33 (A): HA 4.066 4.066 4.456 -0.390 RESID 33 (A): C 178.814 178.814 178.641 0.173 RESID 33 (A): CA 55.689 55.689 52.612 3.077 RESID 33 (A): CB 18.379 18.379 19.758 -1.379 RESID 33 (A): H 7.613 7.613 7.250 0.363 RESID 34 (I): N 117.730 117.730 120.994 -3.264 RESID 34 (I): HA 3.665 3.665 3.649 0.016 RESID 34 (I): C 177.826 177.826 177.560 0.266 RESID 34 (I): CA 65.154 65.154 65.055 0.099 RESID 34 (I): CB 37.283 37.283 37.910 -0.627 RESID 34 (I): H 8.259 8.259 7.779 0.480 RESID 35 (Y): N 118.693 118.693 119.655 -0.962 RESID 35 (Y): HA 4.093 4.093 4.281 -0.188 RESID 35 (Y): C 177.885 177.885 177.140 0.745 RESID 35 (Y): CA 61.638 61.638 61.251 0.387 RESID 35 (Y): CB 37.924 37.924 38.907 -0.983 RESID 35 (Y): H 8.347 8.347 7.640 0.707 RESID 36 (M): N 117.356 117.356 120.010 -2.654 RESID 36 (M): HA 4.220 4.220 4.048 0.172 RESID 36 (M): C 177.903 177.903 177.970 -0.067 RESID 36 (M): CA 58.653 58.653 58.903 -0.250 RESID 36 (M): CB 32.172 32.172 32.415 -0.243 RESID 36 (M): H 8.252 8.252 8.277 -0.025 RESID 37 (L): N 119.978 119.978 117.743 2.235 RESID 37 (L): HA 4.028 4.028 4.048 -0.020 RESID 37 (L): C 178.393 178.393 178.475 -0.082 RESID 37 (L): CA 58.642 58.642 57.463 1.179 RESID 37 (L): CB 41.989 41.989 41.724 0.265 RESID 37 (L): H 8.301 8.301 7.878 0.423 RESID 38 (V): N 117.991 117.991 115.504 2.487 RESID 38 (V): HA 3.502 3.502 4.044 -0.542 RESID 38 (V): C 177.962 177.962 176.824 1.138 RESID 38 (V): CA 67.155 67.155 63.406 3.749 RESID 38 (V): CB 31.415 31.415 32.209 -0.794 RESID 38 (V): H 8.414 8.414 7.296 1.118 RESID 39 (F): N 119.830 119.830 121.950 -2.120 RESID 39 (F): HA 4.178 4.178 3.878 0.300 RESID 39 (F): C 178.233 178.233 175.614 2.619 RESID 39 (F): CA 61.503 61.503 61.338 0.165 RESID 39 (F): CB 39.058 39.058 39.501 -0.443 RESID 39 (F): H 8.337 8.337 7.659 0.678 RESID 40 (L): N 119.985 119.985 112.655 7.330 RESID 40 (L): HA 3.966 3.966 4.425 -0.459 RESID 40 (L): C 179.279 179.279 176.380 2.899 RESID 40 (L): CA 57.872 57.872 55.188 2.684 RESID 40 (L): CB 42.387 42.387 42.696 -0.309 RESID 40 (L): H 8.603 8.603 7.302 1.301 RESID 41 (L): N 118.649 118.649 120.510 -1.861 RESID 41 (L): HA 4.044 4.044 4.570 -0.526 RESID 41 (L): C 178.670 178.670 176.477 2.193 RESID 41 (L): CA 57.683 57.683 54.199 3.484 RESID 41 (L): CB 41.931 41.931 41.671 0.260 RESID 41 (L): H 8.486 8.486 7.467 1.019 RESID 42 (G): N 105.262 105.262 108.063 -2.801 RESID 42 (G): C 174.814 174.814 174.425 0.389 RESID 42 (G): CA 46.405 46.405 46.252 0.153 RESID 42 (G): H 8.289 8.289 8.222 0.067 RESID 43 (T): N 111.955 111.955 114.570 -2.615 RESID 43 (T): HA 4.243 4.243 4.483 -0.240 RESID 43 (T): C 175.888 175.888 175.131 0.757 RESID 43 (T): CA 63.505 63.505 61.557 1.948 RESID 43 (T): CB 69.598 69.598 69.066 0.532 RESID 43 (T): H 7.891 7.891 8.009 -0.118 RESID 44 (T): N 111.997 111.997 117.742 -5.745 RESID 44 (T): HA 4.320 4.320 4.096 0.224 RESID 44 (T): C 175.543 175.543 175.355 0.188 RESID 44 (T): CA 63.009 63.009 64.826 -1.817 RESID 44 (T): CB 69.881 69.881 68.689 1.192 RESID 44 (T): H 7.740 7.740 7.928 -0.188 RESID 45 (G): N 109.564 109.564 107.685 1.879 RESID 45 (G): C 174.928 174.928 174.024 0.904 RESID 45 (G): CA 46.420 46.420 45.099 1.321 RESID 45 (G): H 8.243 8.243 8.307 -0.064 RESID 46 (N): N 117.851 117.851 117.104 0.747 RESID 46 (N): HA 4.717 4.717 4.846 -0.129 RESID 46 (N): C 176.127 176.127 176.259 -0.132 RESID 46 (N): CA 54.614 54.614 52.821 1.793 RESID 46 (N): CB 39.311 39.311 39.334 -0.023 RESID 46 (N): H 8.170 8.170 7.610 0.560 RESID 47 (G): N 108.287 108.287 108.596 -0.309 RESID 47 (G): C 174.612 174.612 174.851 -0.239 RESID 47 (G): CA 47.241 47.241 45.603 1.638 RESID 47 (G): H 8.663 8.663 8.629 0.034 RESID 48 (L): N 120.479 120.479 119.548 0.931 RESID 48 (L): HA 4.268 4.268 4.394 -0.126 RESID 48 (L): C 179.407 179.407 177.668 1.739 RESID 48 (L): CA 57.592 57.592 56.013 1.579 RESID 48 (L): CB 41.738 41.738 42.198 -0.460 RESID 48 (L): H 8.149 8.149 7.606 0.543 RESID 49 (V): N 119.968 119.968 114.890 5.078 RESID 49 (V): HA 3.816 3.816 3.705 0.111 RESID 49 (V): C 177.444 177.444 176.621 0.823 RESID 49 (V): CA 65.943 65.943 65.033 0.910 RESID 49 (V): CB 31.678 31.678 30.542 1.136 RESID 49 (V): H 7.969 7.969 7.887 0.082 RESID 50 (L): N 119.329 119.329 116.618 2.711 RESID 50 (L): HA 4.012 4.012 4.436 -0.424 RESID 50 (L): C 178.085 178.085 178.426 -0.341 RESID 50 (L): CA 57.917 57.917 56.458 1.459 RESID 50 (L): CB 41.706 41.706 42.081 -0.375 RESID 50 (L): H 7.814 7.814 7.316 0.498 RESID 51 (W): N 118.186 118.186 121.773 -3.587 RESID 51 (W): HA 4.489 4.489 4.594 -0.105 RESID 51 (W): C 177.377 177.377 178.200 -0.823 RESID 51 (W): CA 60.058 60.058 60.218 -0.160 RESID 51 (W): CB 29.781 29.781 29.159 0.622 RESID 51 (W): H 8.125 8.125 7.774 0.351 RESID 52 (T): N 113.180 113.180 116.820 -3.640 RESID 52 (T): HA 3.787 3.787 3.119 0.668 RESID 52 (T): C 176.309 176.309 176.164 0.145 RESID 52 (T): CA 66.473 66.473 65.962 0.511 RESID 52 (T): CB 68.865 68.865 67.556 1.309 RESID 52 (T): H 8.079 8.079 7.771 0.308 RESID 53 (V): N 119.953 119.953 120.380 -0.427 RESID 53 (V): HA 3.648 3.648 3.857 -0.209 RESID 53 (V): C 177.252 177.252 177.142 0.110 RESID 53 (V): CA 66.086 66.086 64.469 1.617 RESID 53 (V): CB 31.704 31.704 31.977 -0.273 RESID 53 (V): H 7.913 7.913 7.397 0.516 RESID 54 (F): N 118.204 118.204 122.466 -4.262 RESID 54 (F): HA 4.247 4.247 4.191 0.056 RESID 54 (F): C 177.144 177.144 176.368 0.776 RESID 54 (F): CA 60.454 60.454 60.869 -0.415 RESID 54 (F): CB 39.116 39.116 39.204 -0.088 RESID 54 (F): H 8.030 8.030 8.348 -0.318 RESID 55 (R): N 117.725 117.725 116.236 1.489 RESID 55 (R): HA 3.884 3.884 4.379 -0.495 RESID 55 (R): C 177.443 177.443 176.918 0.525 RESID 55 (R): CA 57.554 57.554 57.038 0.516 RESID 55 (R): CB 29.807 29.807 30.415 -0.608 RESID 55 (R): H 8.034 8.034 7.813 0.221 RESID 56 (K): N 118.622 118.622 119.430 -0.808 RESID 56 (K): HA 4.164 4.164 4.272 -0.108 RESID 56 (K): C 177.418 177.418 177.402 0.016 RESID 56 (K): CA 57.517 57.517 56.053 1.464 RESID 56 (K): CB 32.808 32.808 31.909 0.899 RESID 56 (K): H 7.804 7.804 8.126 -0.322 RESID 57 (K): N 118.937 118.937 119.421 -0.484 RESID 57 (K): HA 4.258 4.258 4.015 0.243 RESID 57 (K): C 177.029 177.029 177.428 -0.399 RESID 57 (K): CA 56.610 56.610 57.644 -1.034 RESID 57 (K): CB 32.878 32.878 31.762 1.116 RESID 57 (K): H 7.974 7.974 7.335 0.639 RESID 58 (G): N 107.785 107.785 109.125 -1.340 RESID 58 (G): C 173.543 173.543 174.301 -0.758 RESID 58 (G): CA 45.473 45.473 45.949 -0.476 RESID 58 (G): H 8.136 8.136 8.051 0.085 RESID 59 (H): N 117.024 117.024 120.310 -3.286 RESID 59 (H): HA 4.622 4.622 4.587 0.035 RESID 59 (H): C 174.183 174.183 175.679 -1.496 RESID 59 (H): CA 55.281 55.281 55.976 -0.695 RESID 59 (H): CB 29.081 29.081 30.405 -1.324 RESID 59 (H): H 8.163 8.163 7.988 0.175 RESID 60 (H): N 118.841 118.841 118.292 0.549 RESID 60 (H): HA 4.630 4.630 4.643 -0.013 RESID 60 (H): C 174.157 174.157 174.886 -0.729 RESID 60 (H): CA 55.340 55.340 56.831 -1.491 RESID 60 (H): CB 29.104 29.104 30.944 -1.840 RESID 60 (H): H 8.507 8.507 8.555 -0.048 RESID 61 (H): N 119.636 119.636 117.532 2.104 RESID 61 (H): HA 4.654 4.654 4.324 0.330 RESID 61 (H): C 174.095 174.095 174.304 -0.209 RESID 61 (H): CA 55.329 55.329 56.664 -1.335 RESID 61 (H): CB 29.234 29.234 29.859 -0.625 RESID 61 (H): H 8.613 8.613 8.712 -0.099 RESID 62 (H): N 120.286 120.286 122.852 -2.566 RESID 62 (H): HA 4.660 4.660 4.787 -0.127 RESID 62 (H): C 173.928 173.928 174.145 -0.217 RESID 62 (H): CA 55.356 55.356 55.286 0.070 RESID 62 (H): CB 29.329 29.329 30.968 -1.639 RESID 62 (H): H 8.680 8.680 9.095 -0.415 RESID 63 (H): N 120.408 120.408 116.549 3.859 RESID 63 (H): HA 4.649 4.649 4.451 0.198 RESID 63 (H): C 173.437 173.437 173.845 -0.408 RESID 63 (H): CA 55.564 55.564 55.601 -0.037 RESID 63 (H): CB 29.483 29.483 29.268 0.215 RESID 63 (H): H 8.541 8.541 8.394 0.147 N HA C CA CB H RESID 3 (E): 1.437 0.179 -1.001 -0.935 -0.765 0.690 RESID 4 (G): -0.649 ----- 0.034 1.114 ----- 0.048 RESID 5 (G): 1.029 ----- -0.685 1.224 ----- 0.395 RESID 6 (D): 0.153 0.191 -1.227 -1.850 -1.614 -0.256 RESID 7 (F): 0.517 0.197 -0.894 -1.167 0.051 0.390 RESID 8 (D): -0.011 -0.131 0.017 -0.789 -3.104 -0.393 RESID 9 (N): -3.795 -0.036 -0.620 -0.224 -0.227 -0.541 RESID 10 (Y): 0.708 -0.162 -0.273 -0.158 -0.244 0.039 RESID 11 (Y): 0.179 0.129 -0.105 0.109 -0.482 -0.524 RESID 12 (G): -0.504 ----- -1.117 -0.063 ----- -0.262 RESID 13 (A): 0.787 0.141 -1.404 -1.135 0.368 -0.174 RESID 14 (D): 0.020 0.266 -2.703 -2.451 -1.286 -0.405 RESID 15 (N): 0.736 0.116 -1.020 -1.581 0.221 0.625 RESID 16 (Q): 2.933 -0.279 1.046 1.567 0.677 0.449 RESID 17 (S): -0.052 -0.209 0.874 2.127 -1.720 0.510 RESID 18 (E): -1.200 0.061 0.685 -1.624 0.861 -0.572 RESID 19 (C): -3.119 -0.262 0.082 -0.260 -2.835 -0.829 RESID 20 (E): 3.817 -0.178 1.132 0.882 -1.349 0.290 RESID 21 (Y): 0.662 -0.754 0.906 0.565 -0.341 -0.070 RESID 22 (T): -0.494 -0.319 0.429 0.329 -0.205 -0.123 RESID 23 (D): -1.970 0.118 -1.875 -2.091 -1.747 -0.172 RESID 24 (W): 1.210 0.240 -0.614 0.105 0.763 -0.530 RESID 25 (K): 1.347 1.203 -0.179 -0.035 1.358 1.190 RESID 26 (S): 0.243 0.190 0.659 -0.494 0.155 -0.201 RESID 27 (S): 2.909 0.050 1.275 -0.063 1.275 -0.347 RESID 28 (G): 6.582 ----- 1.131 1.120 ----- 0.523 RESID 29 (A): 0.616 -0.141 0.922 -0.210 0.655 0.374 RESID 30 (L): -0.612 -0.269 -0.469 2.072 0.298 0.128 RESID 31 (I): -4.210 -0.205 ----- 2.415 -0.967 0.098 RESID 32 (P): ----- -0.031 ----- 1.428 0.361 ----- RESID 33 (A): -1.229 -0.390 0.173 3.077 -1.379 0.363 RESID 34 (I): -3.264 0.016 0.266 0.099 -0.627 0.480 RESID 35 (Y): -0.962 -0.188 0.745 0.387 -0.983 0.707 RESID 36 (M): -2.654 0.172 -0.067 -0.250 -0.243 -0.025 RESID 37 (L): 2.235 -0.020 -0.082 1.179 0.265 0.423 RESID 38 (V): 2.487 -0.542 1.138 3.749 -0.794 1.118 RESID 39 (F): -2.120 0.300 2.619 0.165 -0.443 0.678 RESID 40 (L): 7.330 -0.459 2.899 2.684 -0.309 1.301 RESID 41 (L): -1.861 -0.526 2.193 3.484 0.260 1.019 RESID 42 (G): -2.801 ----- 0.389 0.153 ----- 0.067 RESID 43 (T): -2.615 -0.240 0.757 1.948 0.532 -0.118 RESID 44 (T): -5.745 0.224 0.188 -1.817 1.192 -0.188 RESID 45 (G): 1.879 ----- 0.904 1.321 ----- -0.064 RESID 46 (N): 0.747 -0.129 -0.132 1.793 -0.023 0.560 RESID 47 (G): -0.309 ----- -0.239 1.638 ----- 0.034 RESID 48 (L): 0.931 -0.126 1.739 1.579 -0.460 0.543 RESID 49 (V): 5.078 0.111 0.823 0.910 1.136 0.082 RESID 50 (L): 2.711 -0.424 -0.341 1.459 -0.375 0.498 RESID 51 (W): -3.587 -0.105 -0.823 -0.160 0.622 0.351 RESID 52 (T): -3.640 0.668 0.145 0.511 1.309 0.308 RESID 53 (V): -0.427 -0.209 0.110 1.617 -0.273 0.516 RESID 54 (F): -4.262 0.056 0.776 -0.415 -0.088 -0.318 RESID 55 (R): 1.489 -0.495 0.525 0.516 -0.608 0.221 RESID 56 (K): -0.808 -0.108 0.016 1.464 0.899 -0.322 RESID 57 (K): -0.484 0.243 -0.399 -1.034 1.116 0.639 RESID 58 (G): -1.340 ----- -0.758 -0.476 ----- 0.085 RESID 59 (H): -3.286 0.035 -1.496 -0.695 -1.324 0.175 RESID 60 (H): 0.549 -0.013 -0.729 -1.491 -1.840 -0.048 RESID 61 (H): 2.104 0.330 -0.209 -1.335 -0.625 -0.099 RESID 62 (H): -2.566 -0.127 -0.217 0.070 -1.639 -0.415 RESID 63 (H): 3.859 0.198 -0.408 -0.037 0.215 0.147 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 61 Average Difference: 0.082 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 67 Average Difference: 0.016 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 60 Average Difference: -0.084 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 62 Average Difference: -0.359 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 54 Average Difference: 0.247 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 61 Average Difference: -0.152 +/- 0.458 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 123.210 0.222 RESID 2 (E): HA 4.409 4.409 4.453 -0.044 RESID 2 (E): C 175.510 175.510 175.966 -0.456 RESID 2 (E): CA 56.216 56.216 56.257 -0.041 RESID 2 (E): CB 29.538 29.538 29.652 -0.114 RESID 2 (E): H 8.824 8.824 8.430 0.394 RESID 3 (E): N 121.813 121.813 122.610 -0.797 RESID 3 (E): HA 4.378 4.378 4.080 0.298 RESID 3 (E): C 176.299 176.299 177.371 -1.072 RESID 3 (E): CA 56.292 56.292 56.802 -0.510 RESID 3 (E): CB 29.452 29.452 30.217 -0.765 RESID 3 (E): H 8.546 8.546 8.489 0.057 RESID 4 (G): N 109.619 109.619 111.884 -2.265 RESID 4 (G): C 174.449 174.449 174.865 -0.416 RESID 4 (G): CA 45.530 45.530 45.910 -0.380 RESID 4 (G): H 8.463 8.463 8.856 -0.393 RESID 5 (G): N 108.241 108.241 108.635 -0.394 RESID 5 (G): C 173.965 173.965 173.295 0.670 RESID 5 (G): CA 45.452 45.452 44.844 0.608 RESID 5 (G): H 8.220 8.220 7.751 0.469 RESID 6 (D): N 119.184 119.184 119.235 -0.051 RESID 6 (D): HA 4.598 4.598 4.427 0.171 RESID 6 (D): C 175.801 175.801 176.112 -0.311 RESID 6 (D): CA 53.912 53.912 54.867 -0.955 RESID 6 (D): CB 39.335 39.335 40.629 -1.294 RESID 6 (D): H 8.329 8.329 8.662 -0.333 RESID 7 (F): N 119.589 119.589 119.460 0.129 RESID 7 (F): HA 4.480 4.480 4.208 0.272 RESID 7 (F): C 175.881 175.881 176.328 -0.447 RESID 7 (F): CA 58.821 58.821 60.203 -1.382 RESID 7 (F): CB 39.082 39.082 38.987 0.095 RESID 7 (F): H 8.342 8.342 7.767 0.575 RESID 8 (D): N 118.430 118.430 119.442 -1.012 RESID 8 (D): HA 4.456 4.456 4.492 -0.036 RESID 8 (D): C 175.642 175.642 175.298 0.344 RESID 8 (D): CA 54.603 54.603 55.784 -1.181 RESID 8 (D): CB 38.584 38.584 41.586 -3.002 RESID 8 (D): H 8.223 8.223 8.418 -0.195 RESID 9 (N): N 117.097 117.097 121.269 -4.172 RESID 9 (N): HA 4.559 4.559 4.588 -0.029 RESID 9 (N): C 175.264 175.264 175.506 -0.242 RESID 9 (N): CA 53.844 53.844 53.596 0.248 RESID 9 (N): CB 38.715 38.715 39.216 -0.501 RESID 9 (N): H 8.069 8.069 8.422 -0.353 RESID 10 (Y): N 119.007 119.007 119.878 -0.871 RESID 10 (Y): HA 4.349 4.349 4.570 -0.221 RESID 10 (Y): C 175.387 175.387 177.061 -1.674 RESID 10 (Y): CA 59.194 59.194 58.907 0.287 RESID 10 (Y): CB 38.828 38.828 38.056 0.771 RESID 10 (Y): H 7.901 7.901 7.671 0.230 RESID 11 (Y): N 117.992 117.992 119.360 -1.368 RESID 11 (Y): HA 4.443 4.443 4.040 0.403 RESID 11 (Y): C 175.765 175.765 177.012 -1.247 RESID 11 (Y): CA 58.372 58.372 60.065 -1.693 RESID 11 (Y): CB 38.794 38.794 37.410 1.384 RESID 11 (Y): H 7.885 7.885 8.243 -0.358 RESID 12 (G): N 108.601 108.601 108.471 0.130 RESID 12 (G): C 173.934 173.934 173.527 0.407 RESID 12 (G): CA 45.489 45.489 45.044 0.445 RESID 12 (G): H 7.861 7.861 8.729 -0.868 RESID 13 (A): N 122.926 122.926 122.713 0.213 RESID 13 (A): HA 4.279 4.279 3.923 0.356 RESID 13 (A): C 177.457 177.457 177.610 -0.153 RESID 13 (A): CA 52.782 52.782 53.098 -0.316 RESID 13 (A): CB 19.447 19.447 17.875 1.572 RESID 13 (A): H 7.985 7.985 7.652 0.333 RESID 14 (D): N 117.380 117.380 119.794 -2.414 RESID 14 (D): HA 4.640 4.640 4.296 0.344 RESID 14 (D): C 175.428 175.428 178.659 -3.231 RESID 14 (D): CA 53.672 53.672 57.476 -3.804 RESID 14 (D): CB 39.365 39.365 40.487 -1.122 RESID 14 (D): H 8.330 8.330 8.800 -0.470 RESID 15 (N): N 118.465 118.465 116.001 2.464 RESID 15 (N): HA 4.639 4.639 4.458 0.181 RESID 15 (N): C 175.467 175.467 175.372 0.095 RESID 15 (N): CA 53.657 53.657 54.898 -1.240 RESID 15 (N): CB 38.968 38.968 38.531 0.437 RESID 15 (N): H 8.207 8.207 8.281 -0.074 RESID 16 (Q): N 119.741 119.741 116.804 2.937 RESID 16 (Q): HA 4.315 4.315 4.561 -0.246 RESID 16 (Q): C 176.350 176.350 173.975 2.375 RESID 16 (Q): CA 56.640 56.640 55.017 1.623 RESID 16 (Q): CB 29.096 29.096 29.166 -0.070 RESID 16 (Q): H 8.292 8.292 7.811 0.481 RESID 17 (S): N 115.772 115.772 115.170 0.602 RESID 17 (S): HA 4.390 4.390 4.633 -0.243 RESID 17 (S): C 174.799 174.799 173.629 1.170 RESID 17 (S): CA 59.165 59.165 57.819 1.346 RESID 17 (S): CB 63.651 63.651 63.962 -0.311 RESID 17 (S): H 8.224 8.224 7.693 0.531 RESID 18 (E): N 121.211 121.211 123.539 -2.328 RESID 18 (E): HA 4.318 4.318 4.014 0.304 RESID 18 (E): C 176.201 176.201 175.485 0.716 RESID 18 (E): CA 56.725 56.725 57.696 -0.971 RESID 18 (E): CB 28.965 28.965 27.327 1.638 RESID 18 (E): H 8.285 8.285 8.949 -0.664 RESID 19 (C): N 118.653 118.653 118.493 0.160 RESID 19 (C): HA 4.423 4.423 4.339 0.084 RESID 19 (C): C 174.698 174.698 175.354 -0.656 RESID 19 (C): CA 59.075 59.075 60.438 -1.363 RESID 19 (C): CB 27.850 27.850 28.752 -0.902 RESID 19 (C): H 8.202 8.202 8.233 -0.031 RESID 20 (E): N 121.851 121.851 116.530 5.321 RESID 20 (E): HA 4.265 4.265 4.573 -0.308 RESID 20 (E): C 176.100 176.100 176.137 -0.037 RESID 20 (E): CA 56.822 56.822 56.093 0.729 RESID 20 (E): CB 28.976 28.976 30.585 -1.609 RESID 20 (E): H 8.349 8.349 8.349 0.000 RESID 21 (Y): N 118.491 118.491 118.986 -0.495 RESID 21 (Y): HA 4.418 4.418 5.173 -0.755 RESID 21 (Y): C 175.881 175.881 175.770 0.111 RESID 21 (Y): CA 58.731 58.731 59.708 -0.977 RESID 21 (Y): CB 38.626 38.626 39.032 -0.406 RESID 21 (Y): H 7.974 7.974 8.220 -0.246 RESID 22 (T): N 112.161 112.161 108.182 3.979 RESID 22 (T): HA 4.105 4.105 3.947 0.158 RESID 22 (T): C 174.666 174.666 174.569 0.097 RESID 22 (T): CA 63.190 63.190 62.042 1.148 RESID 22 (T): CB 69.306 69.306 70.059 -0.753 RESID 22 (T): H 7.747 7.747 7.648 0.099 RESID 23 (D): N 120.529 120.529 121.071 -0.542 RESID 23 (D): HA 4.654 4.654 4.407 0.247 RESID 23 (D): C 176.119 176.119 176.525 -0.406 RESID 23 (D): CA 53.903 53.903 56.738 -2.835 RESID 23 (D): CB 39.138 39.138 40.893 -1.755 RESID 23 (D): H 8.114 8.114 8.460 -0.346 RESID 24 (W): N 121.466 121.466 115.615 5.851 RESID 24 (W): HA 4.476 4.476 4.726 -0.250 RESID 24 (W): C 176.578 176.578 176.447 0.131 RESID 24 (W): CA 58.311 58.311 57.824 0.487 RESID 24 (W): CB 29.186 29.186 29.701 -0.515 RESID 24 (W): H 8.034 8.034 7.142 0.892 RESID 25 (K): N 119.430 119.430 119.478 -0.048 RESID 25 (K): HA 4.045 4.045 3.721 0.324 RESID 25 (K): C 176.798 176.798 174.756 2.042 RESID 25 (K): CA 57.761 57.761 57.101 0.660 RESID 25 (K): CB 32.409 32.409 31.835 0.574 RESID 25 (K): H 7.880 7.880 8.346 -0.466 RESID 26 (S): N 113.780 113.780 111.337 2.443 RESID 26 (S): HA 4.461 4.461 4.558 -0.097 RESID 26 (S): C 174.957 174.957 174.149 0.808 RESID 26 (S): CA 58.760 58.760 57.970 0.790 RESID 26 (S): CB 63.889 63.889 64.671 -0.782 RESID 26 (S): H 7.893 7.893 7.640 0.253 RESID 27 (S): N 116.730 116.730 120.544 -3.814 RESID 27 (S): HA 4.328 4.328 4.577 -0.249 RESID 27 (S): C 175.563 175.563 174.798 0.765 RESID 27 (S): CA 59.856 59.856 58.201 1.655 RESID 27 (S): CB 63.819 63.819 61.846 1.973 RESID 27 (S): H 8.137 8.137 8.660 -0.523 RESID 28 (G): N 110.734 110.734 109.769 0.965 RESID 28 (G): C 174.314 174.314 174.239 0.075 RESID 28 (G): CA 46.125 46.125 44.660 1.465 RESID 28 (G): H 8.477 8.477 8.120 0.357 RESID 29 (A): N 121.690 121.690 120.196 1.494 RESID 29 (A): HA 4.289 4.289 3.982 0.307 RESID 29 (A): C 177.330 177.330 177.090 0.240 RESID 29 (A): CA 53.174 53.174 53.148 0.026 RESID 29 (A): CB 19.884 19.884 17.580 2.304 RESID 29 (A): H 8.189 8.189 8.033 0.156 RESID 30 (L): N 117.292 117.292 114.510 2.782 RESID 30 (L): HA 4.079 4.079 4.627 -0.548 RESID 30 (L): C 177.377 177.377 177.867 -0.490 RESID 30 (L): CA 58.234 58.234 56.151 2.083 RESID 30 (L): CB 42.414 42.414 42.238 0.176 RESID 30 (L): H 7.873 7.873 7.996 -0.123 RESID 31 (I): N 116.517 116.517 119.410 -2.893 RESID 31 (I): HA 3.883 3.883 4.255 -0.372 RESID 31 (I): CA 66.266 66.266 65.644 0.622 RESID 31 (I): CB 34.756 34.756 35.087 -0.331 RESID 31 (I): H 8.262 8.262 8.090 0.172 RESID 32 (P): HA 4.212 4.212 4.306 -0.094 RESID 32 (P): CA 65.993 65.993 65.210 0.782 RESID 32 (P): CB 30.992 30.992 30.680 0.312 RESID 33 (A): N 118.208 118.208 119.284 -1.076 RESID 33 (A): HA 4.066 4.066 4.286 -0.220 RESID 33 (A): C 178.814 178.814 178.971 -0.157 RESID 33 (A): CA 55.689 55.689 53.968 1.721 RESID 33 (A): CB 18.379 18.379 19.321 -0.942 RESID 33 (A): H 7.613 7.613 7.323 0.290 RESID 34 (I): N 117.730 117.730 119.564 -1.834 RESID 34 (I): HA 3.665 3.665 3.692 -0.027 RESID 34 (I): C 177.826 177.826 177.447 0.379 RESID 34 (I): CA 65.154 65.154 65.541 -0.387 RESID 34 (I): CB 37.283 37.283 38.206 -0.923 RESID 34 (I): H 8.259 8.259 7.349 0.910 RESID 35 (Y): N 118.693 118.693 117.729 0.964 RESID 35 (Y): HA 4.093 4.093 4.143 -0.050 RESID 35 (Y): C 177.885 177.885 177.901 -0.016 RESID 35 (Y): CA 61.638 61.638 61.240 0.398 RESID 35 (Y): CB 37.924 37.924 38.804 -0.880 RESID 35 (Y): H 8.347 8.347 7.916 0.431 RESID 36 (M): N 117.356 117.356 119.159 -1.803 RESID 36 (M): HA 4.220 4.220 4.401 -0.181 RESID 36 (M): C 177.903 177.903 177.628 0.275 RESID 36 (M): CA 58.653 58.653 58.270 0.383 RESID 36 (M): CB 32.172 32.172 33.156 -0.984 RESID 36 (M): H 8.252 8.252 7.592 0.660 RESID 37 (L): N 119.978 119.978 119.311 0.667 RESID 37 (L): HA 4.028 4.028 4.204 -0.176 RESID 37 (L): C 178.393 178.393 176.325 2.068 RESID 37 (L): CA 58.642 58.642 55.489 3.154 RESID 37 (L): CB 41.989 41.989 39.603 2.386 RESID 37 (L): H 8.301 8.301 8.068 0.233 RESID 38 (V): N 117.991 117.991 118.091 -0.100 RESID 38 (V): HA 3.502 3.502 4.037 -0.535 RESID 38 (V): C 177.962 177.962 176.379 1.583 RESID 38 (V): CA 67.155 67.155 64.066 3.089 RESID 38 (V): CB 31.415 31.415 33.948 -2.533 RESID 38 (V): H 8.414 8.414 8.225 0.189 RESID 39 (F): N 119.830 119.830 121.343 -1.513 RESID 39 (F): HA 4.178 4.178 4.397 -0.219 RESID 39 (F): C 178.233 178.233 176.021 2.212 RESID 39 (F): CA 61.503 61.503 60.366 1.137 RESID 39 (F): CB 39.058 39.058 41.150 -2.091 RESID 39 (F): H 8.337 8.337 7.826 0.511 RESID 40 (L): N 119.985 119.985 114.902 5.083 RESID 40 (L): HA 3.966 3.966 4.631 -0.665 RESID 40 (L): C 179.279 179.279 176.763 2.516 RESID 40 (L): CA 57.872 57.872 55.822 2.050 RESID 40 (L): CB 42.387 42.387 41.893 0.494 RESID 40 (L): H 8.603 8.603 7.475 1.128 RESID 41 (L): N 118.649 118.649 119.252 -0.603 RESID 41 (L): HA 4.044 4.044 4.419 -0.375 RESID 41 (L): C 178.670 178.670 178.664 0.006 RESID 41 (L): CA 57.683 57.683 56.176 1.507 RESID 41 (L): CB 41.931 41.931 42.614 -0.683 RESID 41 (L): H 8.486 8.486 7.566 0.920 RESID 42 (G): N 105.262 105.262 108.793 -3.531 RESID 42 (G): C 174.814 174.814 175.166 -0.352 RESID 42 (G): CA 46.405 46.405 47.405 -1.000 RESID 42 (G): H 8.289 8.289 8.478 -0.189 RESID 43 (T): N 111.955 111.955 110.883 1.072 RESID 43 (T): HA 4.243 4.243 4.346 -0.103 RESID 43 (T): C 175.888 175.888 175.874 0.014 RESID 43 (T): CA 63.505 63.505 63.279 0.227 RESID 43 (T): CB 69.598 69.598 68.947 0.651 RESID 43 (T): H 7.891 7.891 7.580 0.311 RESID 44 (T): N 111.997 111.997 118.672 -6.675 RESID 44 (T): HA 4.320 4.320 4.151 0.169 RESID 44 (T): C 175.543 175.543 175.869 -0.326 RESID 44 (T): CA 63.009 63.009 65.856 -2.846 RESID 44 (T): CB 69.881 69.881 68.848 1.033 RESID 44 (T): H 7.740 7.740 8.497 -0.757 RESID 45 (G): N 109.564 109.564 108.433 1.131 RESID 45 (G): C 174.928 174.928 174.469 0.459 RESID 45 (G): CA 46.420 46.420 46.037 0.383 RESID 45 (G): H 8.243 8.243 8.269 -0.026 RESID 46 (N): N 117.851 117.851 116.624 1.227 RESID 46 (N): HA 4.717 4.717 4.715 0.002 RESID 46 (N): C 176.127 176.127 175.094 1.033 RESID 46 (N): CA 54.614 54.614 53.537 1.077 RESID 46 (N): CB 39.311 39.311 41.352 -2.041 RESID 46 (N): H 8.170 8.170 8.123 0.047 RESID 47 (G): N 108.287 108.287 107.566 0.721 RESID 47 (G): C 174.612 174.612 174.863 -0.251 RESID 47 (G): CA 47.241 47.241 45.038 2.204 RESID 47 (G): H 8.663 8.663 8.257 0.406 RESID 48 (L): N 120.479 120.479 116.957 3.522 RESID 48 (L): HA 4.268 4.268 4.084 0.184 RESID 48 (L): C 179.407 179.407 176.799 2.608 RESID 48 (L): CA 57.592 57.592 56.871 0.721 RESID 48 (L): CB 41.738 41.738 40.120 1.617 RESID 48 (L): H 8.149 8.149 8.336 -0.187 RESID 49 (V): N 119.968 119.968 116.519 3.449 RESID 49 (V): HA 3.816 3.816 4.091 -0.275 RESID 49 (V): C 177.444 177.444 175.675 1.769 RESID 49 (V): CA 65.943 65.943 63.703 2.240 RESID 49 (V): CB 31.678 31.678 32.390 -0.712 RESID 49 (V): H 7.969 7.969 7.761 0.208 RESID 50 (L): N 119.329 119.329 114.396 4.933 RESID 50 (L): HA 4.012 4.012 4.724 -0.712 RESID 50 (L): C 178.085 178.085 177.789 0.296 RESID 50 (L): CA 57.917 57.917 55.645 2.272 RESID 50 (L): CB 41.706 41.706 41.632 0.074 RESID 50 (L): H 7.814 7.814 7.772 0.042 RESID 51 (W): N 118.186 118.186 123.355 -5.169 RESID 51 (W): HA 4.489 4.489 4.570 -0.081 RESID 51 (W): C 177.377 177.377 177.623 -0.246 RESID 51 (W): CA 60.058 60.058 60.232 -0.174 RESID 51 (W): CB 29.781 29.781 28.752 1.029 RESID 51 (W): H 8.125 8.125 7.982 0.143 RESID 52 (T): N 113.180 113.180 113.880 -0.700 RESID 52 (T): HA 3.787 3.787 2.940 0.847 RESID 52 (T): C 176.309 176.309 176.217 0.092 RESID 52 (T): CA 66.473 66.473 65.515 0.958 RESID 52 (T): CB 68.865 68.865 67.734 1.131 RESID 52 (T): H 8.079 8.079 7.991 0.088 RESID 53 (V): N 119.953 119.953 120.507 -0.554 RESID 53 (V): HA 3.648 3.648 3.644 0.004 RESID 53 (V): C 177.252 177.252 177.300 -0.048 RESID 53 (V): CA 66.086 66.086 65.783 0.303 RESID 53 (V): CB 31.704 31.704 31.276 0.429 RESID 53 (V): H 7.913 7.913 7.894 0.019 RESID 54 (F): N 118.204 118.204 116.566 1.638 RESID 54 (F): HA 4.247 4.247 4.180 0.067 RESID 54 (F): C 177.144 177.144 178.259 -1.115 RESID 54 (F): CA 60.454 60.454 61.095 -0.641 RESID 54 (F): CB 39.116 39.116 38.954 0.162 RESID 54 (F): H 8.030 8.030 7.765 0.265 RESID 55 (R): N 117.725 117.725 118.439 -0.714 RESID 55 (R): HA 3.884 3.884 4.119 -0.235 RESID 55 (R): C 177.443 177.443 177.597 -0.154 RESID 55 (R): CA 57.554 57.554 58.470 -0.916 RESID 55 (R): CB 29.807 29.807 30.304 -0.497 RESID 55 (R): H 8.034 8.034 7.700 0.334 RESID 56 (K): N 118.622 118.622 118.094 0.528 RESID 56 (K): HA 4.164 4.164 4.175 -0.011 RESID 56 (K): C 177.418 177.418 177.365 0.053 RESID 56 (K): CA 57.517 57.517 56.568 0.949 RESID 56 (K): CB 32.808 32.808 31.548 1.260 RESID 56 (K): H 7.804 7.804 8.166 -0.362 RESID 57 (K): N 118.937 118.937 119.794 -0.857 RESID 57 (K): HA 4.258 4.258 3.964 0.294 RESID 57 (K): C 177.029 177.029 178.438 -1.409 RESID 57 (K): CA 56.610 56.610 58.954 -2.344 RESID 57 (K): CB 32.878 32.878 32.738 0.140 RESID 57 (K): H 7.974 7.974 7.307 0.667 RESID 58 (G): N 107.785 107.785 106.368 1.417 RESID 58 (G): C 173.543 173.543 175.194 -1.651 RESID 58 (G): CA 45.473 45.473 46.091 -0.618 RESID 58 (G): H 8.136 8.136 8.149 -0.013 RESID 59 (H): N 117.024 117.024 124.785 -7.761 RESID 59 (H): HA 4.622 4.622 4.599 0.023 RESID 59 (H): C 174.183 174.183 174.863 -0.680 RESID 59 (H): CA 55.281 55.281 54.667 0.614 RESID 59 (H): CB 29.081 29.081 27.850 1.231 RESID 59 (H): H 8.163 8.163 8.136 0.027 RESID 60 (H): N 118.841 118.841 119.720 -0.879 RESID 60 (H): HA 4.630 4.630 4.284 0.346 RESID 60 (H): C 174.157 174.157 174.797 -0.640 RESID 60 (H): CA 55.340 55.340 56.224 -0.884 RESID 60 (H): CB 29.104 29.104 30.341 -1.238 RESID 60 (H): H 8.507 8.507 7.350 1.157 RESID 61 (H): N 119.636 119.636 124.759 -5.123 RESID 61 (H): HA 4.654 4.654 4.712 -0.058 RESID 61 (H): C 174.095 174.095 175.456 -1.361 RESID 61 (H): CA 55.329 55.329 55.886 -0.557 RESID 61 (H): CB 29.234 29.234 29.702 -0.468 RESID 61 (H): H 8.613 8.613 8.648 -0.035 RESID 62 (H): N 120.286 120.286 125.219 -4.933 RESID 62 (H): HA 4.660 4.660 4.684 -0.024 RESID 62 (H): C 173.928 173.928 174.982 -1.054 RESID 62 (H): CA 55.356 55.356 56.844 -1.488 RESID 62 (H): CB 29.329 29.329 30.124 -0.795 RESID 62 (H): H 8.680 8.680 9.260 -0.580 RESID 63 (H): N 120.408 120.408 119.061 1.347 RESID 63 (H): HA 4.649 4.649 4.720 -0.071 RESID 63 (H): C 173.437 173.437 174.070 -0.633 RESID 63 (H): CA 55.564 55.564 55.911 -0.347 RESID 63 (H): CB 29.483 29.483 29.563 -0.080 RESID 63 (H): H 8.541 8.541 8.014 0.527 N HA C CA CB H RESID 3 (E): -0.797 0.298 -1.072 -0.510 -0.765 0.057 RESID 4 (G): -2.265 ----- -0.416 -0.380 ----- -0.393 RESID 5 (G): -0.394 ----- 0.670 0.608 ----- 0.469 RESID 6 (D): -0.051 0.171 -0.311 -0.955 -1.294 -0.333 RESID 7 (F): 0.129 0.272 -0.447 -1.382 0.095 0.575 RESID 8 (D): -1.012 -0.036 0.344 -1.181 -3.002 -0.195 RESID 9 (N): -4.172 -0.029 -0.242 0.248 -0.501 -0.353 RESID 10 (Y): -0.871 -0.221 -1.674 0.287 0.771 0.230 RESID 11 (Y): -1.368 0.403 -1.247 -1.693 1.384 -0.358 RESID 12 (G): 0.130 ----- 0.407 0.445 ----- -0.868 RESID 13 (A): 0.213 0.356 -0.153 -0.316 1.572 0.333 RESID 14 (D): -2.414 0.344 -3.231 -3.804 -1.122 -0.470 RESID 15 (N): 2.464 0.181 0.095 -1.240 0.437 -0.074 RESID 16 (Q): 2.937 -0.246 2.375 1.623 -0.070 0.481 RESID 17 (S): 0.602 -0.243 1.170 1.346 -0.311 0.531 RESID 18 (E): -2.328 0.304 0.716 -0.971 1.638 -0.664 RESID 19 (C): 0.160 0.084 -0.656 -1.363 -0.902 -0.031 RESID 20 (E): 5.321 -0.308 -0.037 0.729 -1.609 0.000 RESID 21 (Y): -0.495 -0.755 0.111 -0.977 -0.406 -0.246 RESID 22 (T): 3.979 0.158 0.097 1.148 -0.753 0.099 RESID 23 (D): -0.542 0.247 -0.406 -2.835 -1.755 -0.346 RESID 24 (W): 5.851 -0.250 0.131 0.487 -0.515 0.892 RESID 25 (K): -0.048 0.324 2.042 0.660 0.574 -0.466 RESID 26 (S): 2.443 -0.097 0.808 0.790 -0.782 0.253 RESID 27 (S): -3.814 -0.249 0.765 1.655 1.973 -0.523 RESID 28 (G): 0.965 ----- 0.075 1.465 ----- 0.357 RESID 29 (A): 1.494 0.307 0.240 0.026 2.304 0.156 RESID 30 (L): 2.782 -0.548 -0.490 2.083 0.176 -0.123 RESID 31 (I): -2.893 -0.372 ----- 0.622 -0.331 0.172 RESID 32 (P): ----- -0.094 ----- 0.782 0.312 ----- RESID 33 (A): -1.076 -0.220 -0.157 1.721 -0.942 0.290 RESID 34 (I): -1.834 -0.027 0.379 -0.387 -0.923 0.910 RESID 35 (Y): 0.964 -0.050 -0.016 0.398 -0.880 0.431 RESID 36 (M): -1.803 -0.181 0.275 0.383 -0.984 0.660 RESID 37 (L): 0.667 -0.176 2.068 3.154 2.386 0.233 RESID 38 (V): -0.100 -0.535 1.583 3.089 -2.533 0.189 RESID 39 (F): -1.513 -0.219 2.212 1.137 -2.091 0.511 RESID 40 (L): 5.083 -0.665 2.516 2.050 0.494 1.128 RESID 41 (L): -0.603 -0.375 0.006 1.507 -0.683 0.920 RESID 42 (G): -3.531 ----- -0.352 -1.000 ----- -0.189 RESID 43 (T): 1.072 -0.103 0.014 0.227 0.651 0.311 RESID 44 (T): -6.675 0.169 -0.326 -2.846 1.033 -0.757 RESID 45 (G): 1.131 ----- 0.459 0.383 ----- -0.026 RESID 46 (N): 1.227 0.002 1.033 1.077 -2.041 0.047 RESID 47 (G): 0.721 ----- -0.251 2.204 ----- 0.406 RESID 48 (L): 3.522 0.184 2.608 0.721 1.617 -0.187 RESID 49 (V): 3.449 -0.275 1.769 2.240 -0.712 0.208 RESID 50 (L): 4.933 -0.712 0.296 2.272 0.074 0.042 RESID 51 (W): -5.169 -0.081 -0.246 -0.174 1.029 0.143 RESID 52 (T): -0.700 0.847 0.092 0.958 1.131 0.088 RESID 53 (V): -0.554 0.004 -0.048 0.303 0.429 0.019 RESID 54 (F): 1.638 0.067 -1.115 -0.641 0.162 0.265 RESID 55 (R): -0.714 -0.235 -0.154 -0.916 -0.497 0.334 RESID 56 (K): 0.528 -0.011 0.053 0.949 1.260 -0.362 RESID 57 (K): -0.857 0.294 -1.409 -2.344 0.140 0.667 RESID 58 (G): 1.417 ----- -1.651 -0.618 ----- -0.013 RESID 59 (H): -7.761 0.023 -0.680 0.614 1.231 0.027 RESID 60 (H): -0.879 0.346 -0.640 -0.884 -1.238 1.157 RESID 61 (H): -5.123 -0.058 -1.361 -0.557 -0.468 -0.035 RESID 62 (H): -4.933 -0.024 -1.054 -1.488 -0.795 -0.580 RESID 63 (H): 1.347 -0.071 -0.633 -0.347 -0.080 0.527 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 61 Average Difference: 0.162 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 67 Average Difference: 0.013 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 60 Average Difference: -0.075 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 62 Average Difference: -0.170 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 54 Average Difference: 0.115 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 61 Average Difference: -0.113 +/- 0.447 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.122 1.310 RESID 2 (E): HA 4.409 4.409 4.287 0.122 RESID 2 (E): C 175.510 175.510 176.144 -0.634 RESID 2 (E): CA 56.216 56.216 57.178 -0.962 RESID 2 (E): CB 29.538 29.538 30.114 -0.576 RESID 2 (E): H 8.824 8.824 8.320 0.504 RESID 3 (E): N 121.813 121.813 121.886 -0.073 RESID 3 (E): HA 4.378 4.378 4.418 -0.040 RESID 3 (E): C 176.299 176.299 177.133 -0.834 RESID 3 (E): CA 56.292 56.292 55.957 0.335 RESID 3 (E): CB 29.452 29.452 31.628 -2.176 RESID 3 (E): H 8.546 8.546 8.301 0.245 RESID 4 (G): N 109.619 109.619 109.110 0.509 RESID 4 (G): C 174.449 174.449 174.151 0.298 RESID 4 (G): CA 45.530 45.530 45.529 0.001 RESID 4 (G): H 8.463 8.463 8.446 0.017 RESID 5 (G): N 108.241 108.241 108.253 -0.012 RESID 5 (G): C 173.965 173.965 174.062 -0.097 RESID 5 (G): CA 45.452 45.452 44.583 0.869 RESID 5 (G): H 8.220 8.220 7.845 0.375 RESID 6 (D): N 119.184 119.184 123.350 -4.166 RESID 6 (D): HA 4.598 4.598 4.457 0.141 RESID 6 (D): C 175.801 175.801 176.807 -1.006 RESID 6 (D): CA 53.912 53.912 55.715 -1.803 RESID 6 (D): CB 39.335 39.335 40.705 -1.370 RESID 6 (D): H 8.329 8.329 8.805 -0.476 RESID 7 (F): N 119.589 119.589 117.639 1.950 RESID 7 (F): HA 4.480 4.480 4.674 -0.194 RESID 7 (F): C 175.881 175.881 175.279 0.602 RESID 7 (F): CA 58.821 58.821 57.944 0.877 RESID 7 (F): CB 39.082 39.082 40.239 -1.157 RESID 7 (F): H 8.342 8.342 7.574 0.768 RESID 8 (D): N 118.430 118.430 122.636 -4.206 RESID 8 (D): HA 4.456 4.456 4.391 0.065 RESID 8 (D): C 175.642 175.642 175.634 0.008 RESID 8 (D): CA 54.603 54.603 55.757 -1.154 RESID 8 (D): CB 38.584 38.584 41.345 -2.761 RESID 8 (D): H 8.223 8.223 7.931 0.292 RESID 9 (N): N 117.097 117.097 122.109 -5.012 RESID 9 (N): HA 4.559 4.559 4.580 -0.021 RESID 9 (N): C 175.264 175.264 176.508 -1.244 RESID 9 (N): CA 53.844 53.844 53.579 0.265 RESID 9 (N): CB 38.715 38.715 39.554 -0.839 RESID 9 (N): H 8.069 8.069 8.268 -0.199 RESID 10 (Y): N 119.007 119.007 120.932 -1.925 RESID 10 (Y): HA 4.349 4.349 4.057 0.292 RESID 10 (Y): C 175.387 175.387 177.776 -2.389 RESID 10 (Y): CA 59.194 59.194 61.220 -2.026 RESID 10 (Y): CB 38.828 38.828 38.473 0.355 RESID 10 (Y): H 7.901 7.901 7.848 0.053 RESID 11 (Y): N 117.992 117.992 117.826 0.166 RESID 11 (Y): HA 4.443 4.443 3.890 0.553 RESID 11 (Y): C 175.765 175.765 177.330 -1.565 RESID 11 (Y): CA 58.372 58.372 59.815 -1.443 RESID 11 (Y): CB 38.794 38.794 37.120 1.673 RESID 11 (Y): H 7.885 7.885 8.671 -0.786 RESID 12 (G): N 108.601 108.601 107.132 1.469 RESID 12 (G): C 173.934 173.934 175.002 -1.068 RESID 12 (G): CA 45.489 45.489 45.788 -0.298 RESID 12 (G): H 7.861 7.861 8.602 -0.741 RESID 13 (A): N 122.926 122.926 123.959 -1.033 RESID 13 (A): HA 4.279 4.279 3.781 0.498 RESID 13 (A): C 177.457 177.457 178.607 -1.150 RESID 13 (A): CA 52.782 52.782 54.672 -1.891 RESID 13 (A): CB 19.447 19.447 17.223 2.224 RESID 13 (A): H 7.985 7.985 7.700 0.285 RESID 14 (D): N 117.380 117.380 121.562 -4.182 RESID 14 (D): HA 4.640 4.640 4.300 0.340 RESID 14 (D): C 175.428 175.428 178.036 -2.608 RESID 14 (D): CA 53.672 53.672 56.566 -2.894 RESID 14 (D): CB 39.365 39.365 40.557 -1.192 RESID 14 (D): H 8.330 8.330 8.517 -0.187 RESID 15 (N): N 118.465 118.465 115.557 2.908 RESID 15 (N): HA 4.639 4.639 4.557 0.082 RESID 15 (N): C 175.467 175.467 175.203 0.264 RESID 15 (N): CA 53.657 53.657 54.336 -0.679 RESID 15 (N): CB 38.968 38.968 38.943 0.025 RESID 15 (N): H 8.207 8.207 7.820 0.387 RESID 16 (Q): N 119.741 119.741 116.011 3.730 RESID 16 (Q): HA 4.315 4.315 4.531 -0.216 RESID 16 (Q): C 176.350 176.350 174.047 2.303 RESID 16 (Q): CA 56.640 56.640 54.797 1.843 RESID 16 (Q): CB 29.096 29.096 29.477 -0.381 RESID 16 (Q): H 8.292 8.292 7.995 0.297 RESID 17 (S): N 115.772 115.772 115.270 0.502 RESID 17 (S): HA 4.390 4.390 4.421 -0.031 RESID 17 (S): C 174.799 174.799 174.114 0.685 RESID 17 (S): CA 59.165 59.165 56.941 2.224 RESID 17 (S): CB 63.651 63.651 64.601 -0.950 RESID 17 (S): H 8.224 8.224 7.613 0.611 RESID 18 (E): N 121.211 121.211 122.608 -1.397 RESID 18 (E): HA 4.318 4.318 4.122 0.196 RESID 18 (E): C 176.201 176.201 175.552 0.649 RESID 18 (E): CA 56.725 56.725 57.861 -1.136 RESID 18 (E): CB 28.965 28.965 28.907 0.058 RESID 18 (E): H 8.285 8.285 8.778 -0.493 RESID 19 (C): N 118.653 118.653 116.584 2.069 RESID 19 (C): HA 4.423 4.423 4.551 -0.128 RESID 19 (C): C 174.698 174.698 174.407 0.291 RESID 19 (C): CA 59.075 59.075 59.483 -0.408 RESID 19 (C): CB 27.850 27.850 28.676 -0.826 RESID 19 (C): H 8.202 8.202 8.177 0.025 RESID 20 (E): N 121.851 121.851 117.500 4.351 RESID 20 (E): HA 4.265 4.265 4.649 -0.384 RESID 20 (E): C 176.100 176.100 175.209 0.891 RESID 20 (E): CA 56.822 56.822 56.063 0.758 RESID 20 (E): CB 28.976 28.976 30.540 -1.563 RESID 20 (E): H 8.349 8.349 8.394 -0.045 RESID 21 (Y): N 118.491 118.491 122.853 -4.362 RESID 21 (Y): HA 4.418 4.418 5.162 -0.744 RESID 21 (Y): C 175.881 175.881 175.281 0.600 RESID 21 (Y): CA 58.731 58.731 57.616 1.115 RESID 21 (Y): CB 38.626 38.626 36.836 1.790 RESID 21 (Y): H 7.974 7.974 8.353 -0.379 RESID 22 (T): N 112.161 112.161 114.174 -2.013 RESID 22 (T): HA 4.105 4.105 4.353 -0.248 RESID 22 (T): C 174.666 174.666 174.256 0.410 RESID 22 (T): CA 63.190 63.190 63.187 0.003 RESID 22 (T): CB 69.306 69.306 69.401 -0.095 RESID 22 (T): H 7.747 7.747 7.919 -0.172 RESID 23 (D): N 120.529 120.529 120.741 -0.212 RESID 23 (D): HA 4.654 4.654 4.638 0.016 RESID 23 (D): C 176.119 176.119 176.307 -0.188 RESID 23 (D): CA 53.903 53.903 54.931 -1.028 RESID 23 (D): CB 39.138 39.138 40.466 -1.328 RESID 23 (D): H 8.114 8.114 8.567 -0.453 RESID 24 (W): N 121.466 121.466 117.366 4.100 RESID 24 (W): HA 4.476 4.476 4.769 -0.293 RESID 24 (W): C 176.578 176.578 175.825 0.753 RESID 24 (W): CA 58.311 58.311 57.349 0.962 RESID 24 (W): CB 29.186 29.186 29.806 -0.620 RESID 24 (W): H 8.034 8.034 7.503 0.531 RESID 25 (K): N 119.430 119.430 118.348 1.082 RESID 25 (K): HA 4.045 4.045 3.069 0.976 RESID 25 (K): C 176.798 176.798 176.446 0.352 RESID 25 (K): CA 57.761 57.761 58.035 -0.274 RESID 25 (K): CB 32.409 32.409 30.327 2.082 RESID 25 (K): H 7.880 7.880 7.430 0.450 RESID 26 (S): N 113.780 113.780 115.486 -1.706 RESID 26 (S): HA 4.461 4.461 3.973 0.488 RESID 26 (S): C 174.957 174.957 174.891 0.066 RESID 26 (S): CA 58.760 58.760 58.837 -0.077 RESID 26 (S): CB 63.889 63.889 64.279 -0.390 RESID 26 (S): H 7.893 7.893 8.082 -0.189 RESID 27 (S): N 116.730 116.730 116.495 0.235 RESID 27 (S): HA 4.328 4.328 4.255 0.073 RESID 27 (S): C 175.563 175.563 173.976 1.587 RESID 27 (S): CA 59.856 59.856 59.673 0.183 RESID 27 (S): CB 63.819 63.819 62.374 1.445 RESID 27 (S): H 8.137 8.137 8.477 -0.340 RESID 28 (G): N 110.734 110.734 103.207 7.527 RESID 28 (G): C 174.314 174.314 173.088 1.226 RESID 28 (G): CA 46.125 46.125 45.770 0.355 RESID 28 (G): H 8.477 8.477 8.009 0.468 RESID 29 (A): N 121.690 121.690 121.561 0.129 RESID 29 (A): HA 4.289 4.289 4.326 -0.037 RESID 29 (A): C 177.330 177.330 176.782 0.548 RESID 29 (A): CA 53.174 53.174 53.035 0.139 RESID 29 (A): CB 19.884 19.884 19.246 0.638 RESID 29 (A): H 8.189 8.189 7.964 0.225 RESID 30 (L): N 117.292 117.292 116.640 0.652 RESID 30 (L): HA 4.079 4.079 4.595 -0.516 RESID 30 (L): C 177.377 177.377 178.017 -0.640 RESID 30 (L): CA 58.234 58.234 55.725 2.509 RESID 30 (L): CB 42.414 42.414 42.203 0.211 RESID 30 (L): H 7.873 7.873 7.781 0.092 RESID 31 (I): N 116.517 116.517 119.504 -2.987 RESID 31 (I): HA 3.883 3.883 4.076 -0.193 RESID 31 (I): CA 66.266 66.266 65.523 0.743 RESID 31 (I): CB 34.756 34.756 35.016 -0.260 RESID 31 (I): H 8.262 8.262 8.086 0.176 RESID 32 (P): HA 4.212 4.212 4.503 -0.291 RESID 32 (P): CA 65.993 65.993 63.806 2.187 RESID 32 (P): CB 30.992 30.992 29.890 1.102 RESID 33 (A): N 118.208 118.208 120.464 -2.256 RESID 33 (A): HA 4.066 4.066 4.495 -0.429 RESID 33 (A): C 178.814 178.814 178.324 0.490 RESID 33 (A): CA 55.689 55.689 52.929 2.760 RESID 33 (A): CB 18.379 18.379 20.255 -1.876 RESID 33 (A): H 7.613 7.613 8.088 -0.475 RESID 34 (I): N 117.730 117.730 117.695 0.035 RESID 34 (I): HA 3.665 3.665 4.031 -0.366 RESID 34 (I): C 177.826 177.826 176.762 1.064 RESID 34 (I): CA 65.154 65.154 64.204 0.950 RESID 34 (I): CB 37.283 37.283 38.141 -0.858 RESID 34 (I): H 8.259 8.259 7.582 0.677 RESID 35 (Y): N 118.693 118.693 121.126 -2.433 RESID 35 (Y): HA 4.093 4.093 4.419 -0.326 RESID 35 (Y): C 177.885 177.885 175.466 2.419 RESID 35 (Y): CA 61.638 61.638 60.299 1.339 RESID 35 (Y): CB 37.924 37.924 39.366 -1.442 RESID 35 (Y): H 8.347 8.347 7.943 0.404 RESID 36 (M): N 117.356 117.356 115.876 1.480 RESID 36 (M): HA 4.220 4.220 3.830 0.390 RESID 36 (M): C 177.903 177.903 177.686 0.217 RESID 36 (M): CA 58.653 58.653 56.020 2.632 RESID 36 (M): CB 32.172 32.172 32.820 -0.648 RESID 36 (M): H 8.252 8.252 7.894 0.358 RESID 37 (L): N 119.978 119.978 121.137 -1.159 RESID 37 (L): HA 4.028 4.028 4.126 -0.098 RESID 37 (L): C 178.393 178.393 178.569 -0.176 RESID 37 (L): CA 58.642 58.642 57.214 1.428 RESID 37 (L): CB 41.989 41.989 41.780 0.209 RESID 37 (L): H 8.301 8.301 7.744 0.557 RESID 38 (V): N 117.991 117.991 117.576 0.415 RESID 38 (V): HA 3.502 3.502 3.725 -0.223 RESID 38 (V): C 177.962 177.962 176.602 1.360 RESID 38 (V): CA 67.155 67.155 64.328 2.827 RESID 38 (V): CB 31.415 31.415 31.557 -0.142 RESID 38 (V): H 8.414 8.414 7.603 0.811 RESID 39 (F): N 119.830 119.830 120.882 -1.052 RESID 39 (F): HA 4.178 4.178 4.167 0.011 RESID 39 (F): C 178.233 178.233 175.977 2.256 RESID 39 (F): CA 61.503 61.503 61.714 -0.211 RESID 39 (F): CB 39.058 39.058 39.613 -0.555 RESID 39 (F): H 8.337 8.337 7.596 0.741 RESID 40 (L): N 119.985 119.985 110.789 9.196 RESID 40 (L): HA 3.966 3.966 4.265 -0.299 RESID 40 (L): C 179.279 179.279 176.003 3.276 RESID 40 (L): CA 57.872 57.872 55.456 2.416 RESID 40 (L): CB 42.387 42.387 41.704 0.683 RESID 40 (L): H 8.603 8.603 7.451 1.152 RESID 41 (L): N 118.649 118.649 118.757 -0.108 RESID 41 (L): HA 4.044 4.044 4.521 -0.477 RESID 41 (L): C 178.670 178.670 176.686 1.984 RESID 41 (L): CA 57.683 57.683 54.721 2.962 RESID 41 (L): CB 41.931 41.931 42.547 -0.616 RESID 41 (L): H 8.486 8.486 6.992 1.494 RESID 42 (G): N 105.262 105.262 106.744 -1.482 RESID 42 (G): C 174.814 174.814 174.548 0.266 RESID 42 (G): CA 46.405 46.405 46.177 0.228 RESID 42 (G): H 8.289 8.289 7.775 0.514 RESID 43 (T): N 111.955 111.955 114.244 -2.289 RESID 43 (T): HA 4.243 4.243 4.270 -0.027 RESID 43 (T): C 175.888 175.888 174.917 0.971 RESID 43 (T): CA 63.505 63.505 64.027 -0.522 RESID 43 (T): CB 69.598 69.598 69.388 0.211 RESID 43 (T): H 7.891 7.891 7.462 0.429 RESID 44 (T): N 111.997 111.997 118.465 -6.468 RESID 44 (T): HA 4.320 4.320 3.986 0.334 RESID 44 (T): C 175.543 175.543 175.982 -0.439 RESID 44 (T): CA 63.009 63.009 65.752 -2.743 RESID 44 (T): CB 69.881 69.881 68.788 1.093 RESID 44 (T): H 7.740 7.740 7.840 -0.100 RESID 45 (G): N 109.564 109.564 110.253 -0.689 RESID 45 (G): C 174.928 174.928 174.304 0.624 RESID 45 (G): CA 46.420 46.420 46.304 0.116 RESID 45 (G): H 8.243 8.243 8.287 -0.044 RESID 46 (N): N 117.851 117.851 117.379 0.472 RESID 46 (N): HA 4.717 4.717 4.691 0.026 RESID 46 (N): C 176.127 176.127 174.533 1.594 RESID 46 (N): CA 54.614 54.614 53.204 1.410 RESID 46 (N): CB 39.311 39.311 39.106 0.205 RESID 46 (N): H 8.170 8.170 7.865 0.305 RESID 47 (G): N 108.287 108.287 112.153 -3.866 RESID 47 (G): C 174.612 174.612 175.334 -0.722 RESID 47 (G): CA 47.241 47.241 45.243 1.998 RESID 47 (G): H 8.663 8.663 8.553 0.110 RESID 48 (L): N 120.479 120.479 123.408 -2.929 RESID 48 (L): HA 4.268 4.268 4.466 -0.198 RESID 48 (L): C 179.407 179.407 177.568 1.839 RESID 48 (L): CA 57.592 57.592 56.331 1.261 RESID 48 (L): CB 41.738 41.738 41.740 -0.002 RESID 48 (L): H 8.149 8.149 8.392 -0.243 RESID 49 (V): N 119.968 119.968 111.305 8.663 RESID 49 (V): HA 3.816 3.816 4.140 -0.324 RESID 49 (V): C 177.444 177.444 175.693 1.751 RESID 49 (V): CA 65.943 65.943 63.535 2.408 RESID 49 (V): CB 31.678 31.678 30.934 0.744 RESID 49 (V): H 7.969 7.969 7.899 0.070 RESID 50 (L): N 119.329 119.329 119.919 -0.590 RESID 50 (L): HA 4.012 4.012 4.660 -0.648 RESID 50 (L): C 178.085 178.085 176.920 1.165 RESID 50 (L): CA 57.917 57.917 55.306 2.611 RESID 50 (L): CB 41.706 41.706 42.975 -1.269 RESID 50 (L): H 7.814 7.814 7.665 0.149 RESID 51 (W): N 118.186 118.186 122.088 -3.902 RESID 51 (W): HA 4.489 4.489 4.755 -0.266 RESID 51 (W): C 177.377 177.377 178.306 -0.929 RESID 51 (W): CA 60.058 60.058 59.735 0.323 RESID 51 (W): CB 29.781 29.781 30.381 -0.601 RESID 51 (W): H 8.125 8.125 7.577 0.548 RESID 52 (T): N 113.180 113.180 116.841 -3.661 RESID 52 (T): HA 3.787 3.787 2.998 0.789 RESID 52 (T): C 176.309 176.309 176.367 -0.058 RESID 52 (T): CA 66.473 66.473 65.747 0.726 RESID 52 (T): CB 68.865 68.865 67.970 0.895 RESID 52 (T): H 8.079 8.079 8.115 -0.036 RESID 53 (V): N 119.953 119.953 120.104 -0.151 RESID 53 (V): HA 3.648 3.648 3.746 -0.098 RESID 53 (V): C 177.252 177.252 176.873 0.379 RESID 53 (V): CA 66.086 66.086 64.768 1.318 RESID 53 (V): CB 31.704 31.704 31.495 0.209 RESID 53 (V): H 7.913 7.913 8.159 -0.246 RESID 54 (F): N 118.204 118.204 120.710 -2.506 RESID 54 (F): HA 4.247 4.247 4.550 -0.303 RESID 54 (F): C 177.144 177.144 174.906 2.238 RESID 54 (F): CA 60.454 60.454 57.576 2.878 RESID 54 (F): CB 39.116 39.116 40.632 -1.516 RESID 54 (F): H 8.030 8.030 7.882 0.148 RESID 55 (R): N 117.725 117.725 118.576 -0.851 RESID 55 (R): HA 3.884 3.884 4.489 -0.605 RESID 55 (R): C 177.443 177.443 174.157 3.286 RESID 55 (R): CA 57.554 57.554 55.629 1.925 RESID 55 (R): CB 29.807 29.807 30.268 -0.461 RESID 55 (R): H 8.034 8.034 8.055 -0.021 RESID 56 (K): N 118.622 118.622 120.126 -1.504 RESID 56 (K): HA 4.164 4.164 4.230 -0.066 RESID 56 (K): C 177.418 177.418 177.107 0.311 RESID 56 (K): CA 57.517 57.517 56.818 0.699 RESID 56 (K): CB 32.808 32.808 32.207 0.601 RESID 56 (K): H 7.804 7.804 8.054 -0.250 RESID 57 (K): N 118.937 118.937 121.935 -2.998 RESID 57 (K): HA 4.258 4.258 4.131 0.127 RESID 57 (K): C 177.029 177.029 177.699 -0.670 RESID 57 (K): CA 56.610 56.610 57.375 -0.765 RESID 57 (K): CB 32.878 32.878 31.680 1.198 RESID 57 (K): H 7.974 7.974 8.134 -0.160 RESID 58 (G): N 107.785 107.785 108.077 -0.292 RESID 58 (G): C 173.543 173.543 173.333 0.210 RESID 58 (G): CA 45.473 45.473 45.001 0.472 RESID 58 (G): H 8.136 8.136 7.977 0.159 RESID 59 (H): N 117.024 117.024 108.985 8.039 RESID 59 (H): HA 4.622 4.622 3.963 0.659 RESID 59 (H): C 174.183 174.183 174.238 -0.055 RESID 59 (H): CA 55.281 55.281 57.069 -1.788 RESID 59 (H): CB 29.081 29.081 27.474 1.607 RESID 59 (H): H 8.163 8.163 8.139 0.024 RESID 60 (H): N 118.841 118.841 119.134 -0.293 RESID 60 (H): HA 4.630 4.630 4.753 -0.123 RESID 60 (H): C 174.157 174.157 173.984 0.173 RESID 60 (H): CA 55.340 55.340 55.576 -0.236 RESID 60 (H): CB 29.104 29.104 30.037 -0.933 RESID 60 (H): H 8.507 8.507 7.970 0.537 RESID 61 (H): N 119.636 119.636 124.393 -4.757 RESID 61 (H): HA 4.654 4.654 4.644 0.010 RESID 61 (H): C 174.095 174.095 174.470 -0.375 RESID 61 (H): CA 55.329 55.329 56.002 -0.673 RESID 61 (H): CB 29.234 29.234 30.472 -1.238 RESID 61 (H): H 8.613 8.613 9.046 -0.433 RESID 62 (H): N 120.286 120.286 118.210 2.076 RESID 62 (H): HA 4.660 4.660 4.674 -0.014 RESID 62 (H): C 173.928 173.928 173.731 0.197 RESID 62 (H): CA 55.356 55.356 55.993 -0.637 RESID 62 (H): CB 29.329 29.329 31.283 -1.954 RESID 62 (H): H 8.680 8.680 8.416 0.264 RESID 63 (H): N 120.408 120.408 119.810 0.598 RESID 63 (H): HA 4.649 4.649 4.517 0.132 RESID 63 (H): C 173.437 173.437 174.635 -1.198 RESID 63 (H): CA 55.564 55.564 56.423 -0.859 RESID 63 (H): CB 29.483 29.483 29.732 -0.249 RESID 63 (H): H 8.541 8.541 8.290 0.251 N HA C CA CB H RESID 3 (E): -0.073 -0.040 -0.834 0.335 -2.176 0.245 RESID 4 (G): 0.509 ----- 0.298 0.001 ----- 0.017 RESID 5 (G): -0.012 ----- -0.097 0.869 ----- 0.375 RESID 6 (D): -4.166 0.141 -1.006 -1.803 -1.370 -0.476 RESID 7 (F): 1.950 -0.194 0.602 0.877 -1.157 0.768 RESID 8 (D): -4.206 0.065 0.008 -1.154 -2.761 0.292 RESID 9 (N): -5.012 -0.021 -1.244 0.265 -0.839 -0.199 RESID 10 (Y): -1.925 0.292 -2.389 -2.026 0.355 0.053 RESID 11 (Y): 0.166 0.553 -1.565 -1.443 1.673 -0.786 RESID 12 (G): 1.469 ----- -1.068 -0.298 ----- -0.741 RESID 13 (A): -1.033 0.498 -1.150 -1.891 2.224 0.285 RESID 14 (D): -4.182 0.340 -2.608 -2.894 -1.192 -0.187 RESID 15 (N): 2.908 0.082 0.264 -0.679 0.025 0.387 RESID 16 (Q): 3.730 -0.216 2.303 1.843 -0.381 0.297 RESID 17 (S): 0.502 -0.031 0.685 2.224 -0.950 0.611 RESID 18 (E): -1.397 0.196 0.649 -1.136 0.058 -0.493 RESID 19 (C): 2.069 -0.128 0.291 -0.408 -0.826 0.025 RESID 20 (E): 4.351 -0.384 0.891 0.758 -1.563 -0.045 RESID 21 (Y): -4.362 -0.744 0.600 1.115 1.790 -0.379 RESID 22 (T): -2.013 -0.248 0.410 0.003 -0.095 -0.172 RESID 23 (D): -0.212 0.016 -0.188 -1.028 -1.328 -0.453 RESID 24 (W): 4.100 -0.293 0.753 0.962 -0.620 0.531 RESID 25 (K): 1.082 0.976 0.352 -0.274 2.082 0.450 RESID 26 (S): -1.706 0.488 0.066 -0.077 -0.390 -0.189 RESID 27 (S): 0.235 0.073 1.587 0.183 1.445 -0.340 RESID 28 (G): 7.527 ----- 1.226 0.355 ----- 0.468 RESID 29 (A): 0.129 -0.037 0.548 0.139 0.638 0.225 RESID 30 (L): 0.652 -0.516 -0.640 2.509 0.211 0.092 RESID 31 (I): -2.987 -0.193 ----- 0.743 -0.260 0.176 RESID 32 (P): ----- -0.291 ----- 2.187 1.102 ----- RESID 33 (A): -2.256 -0.429 0.490 2.760 -1.876 -0.475 RESID 34 (I): 0.035 -0.366 1.064 0.950 -0.858 0.677 RESID 35 (Y): -2.433 -0.326 2.419 1.339 -1.442 0.404 RESID 36 (M): 1.480 0.390 0.217 2.632 -0.648 0.358 RESID 37 (L): -1.159 -0.098 -0.176 1.428 0.209 0.557 RESID 38 (V): 0.415 -0.223 1.360 2.827 -0.142 0.811 RESID 39 (F): -1.052 0.011 2.256 -0.211 -0.555 0.741 RESID 40 (L): 9.196 -0.299 3.276 2.416 0.683 1.152 RESID 41 (L): -0.108 -0.477 1.984 2.962 -0.616 1.494 RESID 42 (G): -1.482 ----- 0.266 0.228 ----- 0.514 RESID 43 (T): -2.289 -0.027 0.971 -0.522 0.211 0.429 RESID 44 (T): -6.468 0.334 -0.439 -2.743 1.093 -0.100 RESID 45 (G): -0.689 ----- 0.624 0.116 ----- -0.044 RESID 46 (N): 0.472 0.026 1.594 1.410 0.205 0.305 RESID 47 (G): -3.866 ----- -0.722 1.998 ----- 0.110 RESID 48 (L): -2.929 -0.198 1.839 1.261 -0.002 -0.243 RESID 49 (V): 8.663 -0.324 1.751 2.408 0.744 0.070 RESID 50 (L): -0.590 -0.648 1.165 2.611 -1.269 0.149 RESID 51 (W): -3.902 -0.266 -0.929 0.323 -0.601 0.548 RESID 52 (T): -3.661 0.789 -0.058 0.726 0.895 -0.036 RESID 53 (V): -0.151 -0.098 0.379 1.318 0.209 -0.246 RESID 54 (F): -2.506 -0.303 2.238 2.878 -1.516 0.148 RESID 55 (R): -0.851 -0.605 3.286 1.925 -0.461 -0.021 RESID 56 (K): -1.504 -0.066 0.311 0.699 0.601 -0.250 RESID 57 (K): -2.998 0.127 -0.670 -0.765 1.198 -0.160 RESID 58 (G): -0.292 ----- 0.210 0.472 ----- 0.159 RESID 59 (H): 8.039 0.659 -0.055 -1.788 1.607 0.024 RESID 60 (H): -0.293 -0.123 0.173 -0.236 -0.933 0.537 RESID 61 (H): -4.757 0.010 -0.375 -0.673 -1.238 -0.433 RESID 62 (H): 2.076 -0.014 0.197 -0.637 -1.954 0.264 RESID 63 (H): 0.598 0.132 -1.198 -0.859 -0.249 0.251 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 61 Average Difference: 0.260 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 67 Average Difference: -0.004 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 60 Average Difference: -0.359 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 62 Average Difference: -0.428 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 54 Average Difference: 0.215 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 61 Average Difference: -0.148 +/- 0.435 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.341 1.091 RESID 2 (E): HA 4.409 4.409 4.531 -0.122 RESID 2 (E): C 175.510 175.510 175.651 -0.141 RESID 2 (E): CA 56.216 56.216 55.861 0.355 RESID 2 (E): CB 29.538 29.538 28.715 0.823 RESID 2 (E): H 8.824 8.824 8.539 0.285 RESID 3 (E): N 121.813 121.813 120.213 1.600 RESID 3 (E): HA 4.378 4.378 4.163 0.215 RESID 3 (E): C 176.299 176.299 177.642 -1.343 RESID 3 (E): CA 56.292 56.292 57.590 -1.298 RESID 3 (E): CB 29.452 29.452 29.956 -0.504 RESID 3 (E): H 8.546 8.546 7.944 0.602 RESID 4 (G): N 109.619 109.619 111.438 -1.819 RESID 4 (G): C 174.449 174.449 174.234 0.215 RESID 4 (G): CA 45.530 45.530 44.969 0.561 RESID 4 (G): H 8.463 8.463 9.061 -0.598 RESID 5 (G): N 108.241 108.241 107.968 0.273 RESID 5 (G): C 173.965 173.965 174.033 -0.068 RESID 5 (G): CA 45.452 45.452 45.505 -0.053 RESID 5 (G): H 8.220 8.220 8.248 -0.028 RESID 6 (D): N 119.184 119.184 123.898 -4.714 RESID 6 (D): HA 4.598 4.598 4.262 0.336 RESID 6 (D): C 175.801 175.801 176.349 -0.548 RESID 6 (D): CA 53.912 53.912 55.521 -1.609 RESID 6 (D): CB 39.335 39.335 41.001 -1.666 RESID 6 (D): H 8.329 8.329 7.998 0.331 RESID 7 (F): N 119.589 119.589 115.621 3.968 RESID 7 (F): HA 4.480 4.480 4.031 0.449 RESID 7 (F): C 175.881 175.881 174.028 1.853 RESID 7 (F): CA 58.821 58.821 59.362 -0.541 RESID 7 (F): CB 39.082 39.082 38.600 0.482 RESID 7 (F): H 8.342 8.342 8.274 0.068 RESID 8 (D): N 118.430 118.430 120.457 -2.027 RESID 8 (D): HA 4.456 4.456 3.948 0.508 RESID 8 (D): C 175.642 175.642 175.533 0.109 RESID 8 (D): CA 54.603 54.603 55.659 -1.056 RESID 8 (D): CB 38.584 38.584 40.803 -2.219 RESID 8 (D): H 8.223 8.223 7.762 0.461 RESID 9 (N): N 117.097 117.097 122.553 -5.456 RESID 9 (N): HA 4.559 4.559 4.011 0.548 RESID 9 (N): C 175.264 175.264 174.672 0.592 RESID 9 (N): CA 53.844 53.844 52.582 1.262 RESID 9 (N): CB 38.715 38.715 38.476 0.239 RESID 9 (N): H 8.069 8.069 8.197 -0.128 RESID 10 (Y): N 119.007 119.007 116.729 2.278 RESID 10 (Y): HA 4.349 4.349 3.985 0.364 RESID 10 (Y): C 175.387 175.387 176.620 -1.233 RESID 10 (Y): CA 59.194 59.194 60.269 -1.075 RESID 10 (Y): CB 38.828 38.828 35.998 2.830 RESID 10 (Y): H 7.901 7.901 8.046 -0.145 RESID 11 (Y): N 117.992 117.992 117.855 0.137 RESID 11 (Y): HA 4.443 4.443 3.936 0.507 RESID 11 (Y): C 175.765 175.765 176.982 -1.217 RESID 11 (Y): CA 58.372 58.372 60.728 -2.356 RESID 11 (Y): CB 38.794 38.794 37.165 1.629 RESID 11 (Y): H 7.885 7.885 8.354 -0.469 RESID 12 (G): N 108.601 108.601 105.421 3.180 RESID 12 (G): C 173.934 173.934 174.923 -0.989 RESID 12 (G): CA 45.489 45.489 45.510 -0.021 RESID 12 (G): H 7.861 7.861 8.702 -0.841 RESID 13 (A): N 122.926 122.926 124.474 -1.548 RESID 13 (A): HA 4.279 4.279 3.749 0.530 RESID 13 (A): C 177.457 177.457 178.874 -1.417 RESID 13 (A): CA 52.782 52.782 54.695 -1.913 RESID 13 (A): CB 19.447 19.447 17.131 2.316 RESID 13 (A): H 7.985 7.985 8.010 -0.025 RESID 14 (D): N 117.380 117.380 122.047 -4.667 RESID 14 (D): HA 4.640 4.640 4.375 0.266 RESID 14 (D): C 175.428 175.428 178.398 -2.970 RESID 14 (D): CA 53.672 53.672 56.829 -3.157 RESID 14 (D): CB 39.365 39.365 40.493 -1.128 RESID 14 (D): H 8.330 8.330 8.550 -0.220 RESID 15 (N): N 118.465 118.465 118.011 0.454 RESID 15 (N): HA 4.639 4.639 4.511 0.128 RESID 15 (N): C 175.467 175.467 176.399 -0.932 RESID 15 (N): CA 53.657 53.657 55.378 -1.721 RESID 15 (N): CB 38.968 38.968 38.983 -0.015 RESID 15 (N): H 8.207 8.207 8.255 -0.048 RESID 16 (Q): N 119.741 119.741 117.617 2.124 RESID 16 (Q): HA 4.315 4.315 4.456 -0.141 RESID 16 (Q): C 176.350 176.350 174.387 1.963 RESID 16 (Q): CA 56.640 56.640 55.194 1.446 RESID 16 (Q): CB 29.096 29.096 28.562 0.534 RESID 16 (Q): H 8.292 8.292 7.800 0.492 RESID 17 (S): N 115.772 115.772 115.211 0.561 RESID 17 (S): HA 4.390 4.390 4.618 -0.228 RESID 17 (S): C 174.799 174.799 173.218 1.581 RESID 17 (S): CA 59.165 59.165 57.861 1.304 RESID 17 (S): CB 63.651 63.651 64.568 -0.917 RESID 17 (S): H 8.224 8.224 7.691 0.533 RESID 18 (E): N 121.211 121.211 122.854 -1.643 RESID 18 (E): HA 4.318 4.318 4.218 0.100 RESID 18 (E): C 176.201 176.201 176.135 0.066 RESID 18 (E): CA 56.725 56.725 57.452 -0.727 RESID 18 (E): CB 28.965 28.965 28.340 0.625 RESID 18 (E): H 8.285 8.285 8.948 -0.663 RESID 19 (C): N 118.653 118.653 121.508 -2.855 RESID 19 (C): HA 4.423 4.423 4.338 0.085 RESID 19 (C): C 174.698 174.698 174.471 0.227 RESID 19 (C): CA 59.075 59.075 58.925 0.150 RESID 19 (C): CB 27.850 27.850 25.595 2.255 RESID 19 (C): H 8.202 8.202 8.606 -0.404 RESID 20 (E): N 121.851 121.851 117.728 4.123 RESID 20 (E): HA 4.265 4.265 4.158 0.107 RESID 20 (E): C 176.100 176.100 174.998 1.102 RESID 20 (E): CA 56.822 56.822 57.713 -0.891 RESID 20 (E): CB 28.976 28.976 27.691 1.285 RESID 20 (E): H 8.349 8.349 8.644 -0.295 RESID 21 (Y): N 118.491 118.491 114.171 4.320 RESID 21 (Y): HA 4.418 4.418 5.078 -0.660 RESID 21 (Y): C 175.881 175.881 174.147 1.734 RESID 21 (Y): CA 58.731 58.731 57.820 0.911 RESID 21 (Y): CB 38.626 38.626 39.484 -0.858 RESID 21 (Y): H 7.974 7.974 8.048 -0.074 RESID 22 (T): N 112.161 112.161 112.926 -0.765 RESID 22 (T): HA 4.105 4.105 3.917 0.188 RESID 22 (T): C 174.666 174.666 176.077 -1.411 RESID 22 (T): CA 63.190 63.190 62.384 0.806 RESID 22 (T): CB 69.306 69.306 68.596 0.710 RESID 22 (T): H 7.747 7.747 7.395 0.352 RESID 23 (D): N 120.529 120.529 122.342 -1.813 RESID 23 (D): HA 4.654 4.654 4.477 0.177 RESID 23 (D): C 176.119 176.119 176.807 -0.688 RESID 23 (D): CA 53.903 53.903 56.250 -2.347 RESID 23 (D): CB 39.138 39.138 40.704 -1.566 RESID 23 (D): H 8.114 8.114 8.414 -0.300 RESID 24 (W): N 121.466 121.466 118.168 3.298 RESID 24 (W): HA 4.476 4.476 4.612 -0.136 RESID 24 (W): C 176.578 176.578 175.170 1.408 RESID 24 (W): CA 58.311 58.311 55.604 2.707 RESID 24 (W): CB 29.186 29.186 28.537 0.649 RESID 24 (W): H 8.034 8.034 7.639 0.395 RESID 25 (K): N 119.430 119.430 122.709 -3.279 RESID 25 (K): HA 4.045 4.045 3.231 0.814 RESID 25 (K): C 176.798 176.798 176.010 0.788 RESID 25 (K): CA 57.761 57.761 56.998 0.763 RESID 25 (K): CB 32.409 32.409 32.868 -0.459 RESID 25 (K): H 7.880 7.880 6.920 0.960 RESID 26 (S): N 113.780 113.780 121.669 -7.889 RESID 26 (S): HA 4.461 4.461 4.567 -0.106 RESID 26 (S): C 174.957 174.957 174.097 0.860 RESID 26 (S): CA 58.760 58.760 56.700 2.060 RESID 26 (S): CB 63.889 63.889 63.411 0.478 RESID 26 (S): H 7.893 7.893 7.898 -0.005 RESID 27 (S): N 116.730 116.730 120.333 -3.603 RESID 27 (S): HA 4.328 4.328 4.170 0.158 RESID 27 (S): C 175.563 175.563 175.720 -0.157 RESID 27 (S): CA 59.856 59.856 60.554 -0.699 RESID 27 (S): CB 63.819 63.819 63.397 0.422 RESID 27 (S): H 8.137 8.137 8.265 -0.128 RESID 28 (G): N 110.734 110.734 108.687 2.047 RESID 28 (G): C 174.314 174.314 173.812 0.502 RESID 28 (G): CA 46.125 46.125 44.576 1.549 RESID 28 (G): H 8.477 8.477 8.201 0.276 RESID 29 (A): N 121.690 121.690 120.881 0.809 RESID 29 (A): HA 4.289 4.289 4.051 0.238 RESID 29 (A): C 177.330 177.330 176.228 1.102 RESID 29 (A): CA 53.174 53.174 52.680 0.494 RESID 29 (A): CB 19.884 19.884 17.692 2.192 RESID 29 (A): H 8.189 8.189 7.948 0.241 RESID 30 (L): N 117.292 117.292 112.841 4.451 RESID 30 (L): HA 4.079 4.079 4.601 -0.522 RESID 30 (L): C 177.377 177.377 176.721 0.656 RESID 30 (L): CA 58.234 58.234 54.579 3.655 RESID 30 (L): CB 42.414 42.414 42.256 0.158 RESID 30 (L): H 7.873 7.873 8.002 -0.129 RESID 31 (I): N 116.517 116.517 121.898 -5.381 RESID 31 (I): HA 3.883 3.883 4.207 -0.324 RESID 31 (I): CA 66.266 66.266 64.984 1.282 RESID 31 (I): CB 34.756 34.756 35.814 -1.058 RESID 31 (I): H 8.262 8.262 8.258 0.004 RESID 32 (P): HA 4.212 4.212 4.576 -0.364 RESID 32 (P): CA 65.993 65.993 63.407 2.586 RESID 32 (P): CB 30.992 30.992 30.787 0.205 RESID 33 (A): N 118.208 118.208 121.605 -3.397 RESID 33 (A): HA 4.066 4.066 4.367 -0.301 RESID 33 (A): C 178.814 178.814 178.628 0.186 RESID 33 (A): CA 55.689 55.689 53.634 2.055 RESID 33 (A): CB 18.379 18.379 20.126 -1.747 RESID 33 (A): H 7.613 7.613 7.333 0.280 RESID 34 (I): N 117.730 117.730 118.783 -1.053 RESID 34 (I): HA 3.665 3.665 3.799 -0.134 RESID 34 (I): C 177.826 177.826 176.872 0.954 RESID 34 (I): CA 65.154 65.154 64.995 0.159 RESID 34 (I): CB 37.283 37.283 38.485 -1.202 RESID 34 (I): H 8.259 8.259 7.448 0.811 RESID 35 (Y): N 118.693 118.693 118.048 0.645 RESID 35 (Y): HA 4.093 4.093 4.244 -0.151 RESID 35 (Y): C 177.885 177.885 176.931 0.954 RESID 35 (Y): CA 61.638 61.638 60.947 0.691 RESID 35 (Y): CB 37.924 37.924 39.142 -1.218 RESID 35 (Y): H 8.347 8.347 7.540 0.807 RESID 36 (M): N 117.356 117.356 118.843 -1.487 RESID 36 (M): HA 4.220 4.220 4.472 -0.252 RESID 36 (M): C 177.903 177.903 177.448 0.455 RESID 36 (M): CA 58.653 58.653 57.990 0.663 RESID 36 (M): CB 32.172 32.172 33.393 -1.221 RESID 36 (M): H 8.252 8.252 7.715 0.537 RESID 37 (L): N 119.978 119.978 121.027 -1.049 RESID 37 (L): HA 4.028 4.028 4.176 -0.148 RESID 37 (L): C 178.393 178.393 176.271 2.122 RESID 37 (L): CA 58.642 58.642 55.927 2.715 RESID 37 (L): CB 41.989 41.989 39.796 2.193 RESID 37 (L): H 8.301 8.301 8.335 -0.034 RESID 38 (V): N 117.991 117.991 118.331 -0.340 RESID 38 (V): HA 3.502 3.502 4.192 -0.690 RESID 38 (V): C 177.962 177.962 176.266 1.696 RESID 38 (V): CA 67.155 67.155 64.078 3.077 RESID 38 (V): CB 31.415 31.415 34.067 -2.652 RESID 38 (V): H 8.414 8.414 8.207 0.207 RESID 39 (F): N 119.830 119.830 121.994 -2.164 RESID 39 (F): HA 4.178 4.178 4.188 -0.010 RESID 39 (F): C 178.233 178.233 175.494 2.739 RESID 39 (F): CA 61.503 61.503 60.922 0.581 RESID 39 (F): CB 39.058 39.058 39.657 -0.599 RESID 39 (F): H 8.337 8.337 7.601 0.736 RESID 40 (L): N 119.985 119.985 111.797 8.188 RESID 40 (L): HA 3.966 3.966 4.428 -0.462 RESID 40 (L): C 179.279 179.279 175.345 3.934 RESID 40 (L): CA 57.872 57.872 54.213 3.659 RESID 40 (L): CB 42.387 42.387 43.227 -0.840 RESID 40 (L): H 8.603 8.603 7.189 1.414 RESID 41 (L): N 118.649 118.649 121.719 -3.070 RESID 41 (L): HA 4.044 4.044 4.467 -0.423 RESID 41 (L): C 178.670 178.670 175.639 3.031 RESID 41 (L): CA 57.683 57.683 55.255 2.428 RESID 41 (L): CB 41.931 41.931 42.246 -0.315 RESID 41 (L): H 8.486 8.486 7.353 1.133 RESID 42 (G): N 105.262 105.262 106.965 -1.703 RESID 42 (G): C 174.814 174.814 173.848 0.966 RESID 42 (G): CA 46.405 46.405 45.773 0.632 RESID 42 (G): H 8.289 8.289 7.748 0.541 RESID 43 (T): N 111.955 111.955 115.404 -3.449 RESID 43 (T): HA 4.243 4.243 4.528 -0.285 RESID 43 (T): C 175.888 175.888 175.218 0.670 RESID 43 (T): CA 63.505 63.505 62.492 1.013 RESID 43 (T): CB 69.598 69.598 70.325 -0.727 RESID 43 (T): H 7.891 7.891 7.968 -0.077 RESID 44 (T): N 111.997 111.997 117.329 -5.332 RESID 44 (T): HA 4.320 4.320 3.782 0.538 RESID 44 (T): C 175.543 175.543 176.225 -0.682 RESID 44 (T): CA 63.009 63.009 66.137 -3.128 RESID 44 (T): CB 69.881 69.881 68.954 0.927 RESID 44 (T): H 7.740 7.740 7.546 0.194 RESID 45 (G): N 109.564 109.564 110.304 -0.740 RESID 45 (G): C 174.928 174.928 174.140 0.788 RESID 45 (G): CA 46.420 46.420 46.783 -0.363 RESID 45 (G): H 8.243 8.243 8.434 -0.191 RESID 46 (N): N 117.851 117.851 118.467 -0.616 RESID 46 (N): HA 4.717 4.717 4.745 -0.028 RESID 46 (N): C 176.127 176.127 174.329 1.798 RESID 46 (N): CA 54.614 54.614 53.702 0.912 RESID 46 (N): CB 39.311 39.311 39.916 -0.605 RESID 46 (N): H 8.170 8.170 8.041 0.129 RESID 47 (G): N 108.287 108.287 110.214 -1.927 RESID 47 (G): C 174.612 174.612 173.067 1.545 RESID 47 (G): CA 47.241 47.241 45.296 1.945 RESID 47 (G): H 8.663 8.663 8.355 0.308 RESID 48 (L): N 120.479 120.479 120.722 -0.243 RESID 48 (L): HA 4.268 4.268 4.794 -0.526 RESID 48 (L): C 179.407 179.407 178.415 0.992 RESID 48 (L): CA 57.592 57.592 55.521 2.071 RESID 48 (L): CB 41.738 41.738 43.269 -1.531 RESID 48 (L): H 8.149 8.149 7.981 0.168 RESID 49 (V): N 119.968 119.968 117.553 2.415 RESID 49 (V): HA 3.816 3.816 4.120 -0.304 RESID 49 (V): C 177.444 177.444 175.522 1.922 RESID 49 (V): CA 65.943 65.943 64.412 1.531 RESID 49 (V): CB 31.678 31.678 31.556 0.122 RESID 49 (V): H 7.969 7.969 8.051 -0.082 RESID 50 (L): N 119.329 119.329 114.979 4.350 RESID 50 (L): HA 4.012 4.012 4.979 -0.967 RESID 50 (L): C 178.085 178.085 175.858 2.227 RESID 50 (L): CA 57.917 57.917 54.882 3.035 RESID 50 (L): CB 41.706 41.706 41.336 0.370 RESID 50 (L): H 7.814 7.814 7.994 -0.180 RESID 51 (W): N 118.186 118.186 123.584 -5.398 RESID 51 (W): HA 4.489 4.489 4.930 -0.441 RESID 51 (W): C 177.377 177.377 177.161 0.216 RESID 51 (W): CA 60.058 60.058 59.391 0.667 RESID 51 (W): CB 29.781 29.781 30.562 -0.781 RESID 51 (W): H 8.125 8.125 7.846 0.279 RESID 52 (T): N 113.180 113.180 114.178 -0.998 RESID 52 (T): HA 3.787 3.787 3.219 0.568 RESID 52 (T): C 176.309 176.309 176.865 -0.556 RESID 52 (T): CA 66.473 66.473 64.137 2.336 RESID 52 (T): CB 68.865 68.865 67.806 1.059 RESID 52 (T): H 8.079 8.079 7.427 0.652 RESID 53 (V): N 119.953 119.953 121.155 -1.202 RESID 53 (V): HA 3.648 3.648 3.617 0.031 RESID 53 (V): C 177.252 177.252 177.599 -0.347 RESID 53 (V): CA 66.086 66.086 65.738 0.348 RESID 53 (V): CB 31.704 31.704 31.698 0.006 RESID 53 (V): H 7.913 7.913 7.770 0.143 RESID 54 (F): N 118.204 118.204 118.238 -0.034 RESID 54 (F): HA 4.247 4.247 4.332 -0.085 RESID 54 (F): C 177.144 177.144 175.522 1.622 RESID 54 (F): CA 60.454 60.454 60.012 0.442 RESID 54 (F): CB 39.116 39.116 39.087 0.030 RESID 54 (F): H 8.030 8.030 8.091 -0.061 RESID 55 (R): N 117.725 117.725 116.562 1.163 RESID 55 (R): HA 3.884 3.884 4.379 -0.495 RESID 55 (R): C 177.443 177.443 176.359 1.084 RESID 55 (R): CA 57.554 57.554 56.555 0.999 RESID 55 (R): CB 29.807 29.807 29.899 -0.093 RESID 55 (R): H 8.034 8.034 7.491 0.543 RESID 56 (K): N 118.622 118.622 118.510 0.112 RESID 56 (K): HA 4.164 4.164 4.273 -0.109 RESID 56 (K): C 177.418 177.418 178.033 -0.615 RESID 56 (K): CA 57.517 57.517 56.809 0.708 RESID 56 (K): CB 32.808 32.808 32.748 0.060 RESID 56 (K): H 7.804 7.804 7.573 0.231 RESID 57 (K): N 118.937 118.937 118.023 0.914 RESID 57 (K): HA 4.258 4.258 4.076 0.182 RESID 57 (K): C 177.029 177.029 177.358 -0.329 RESID 57 (K): CA 56.610 56.610 57.994 -1.384 RESID 57 (K): CB 32.878 32.878 32.094 0.784 RESID 57 (K): H 7.974 7.974 7.993 -0.019 RESID 58 (G): N 107.785 107.785 107.265 0.520 RESID 58 (G): C 173.543 173.543 173.268 0.275 RESID 58 (G): CA 45.473 45.473 44.525 0.948 RESID 58 (G): H 8.136 8.136 7.982 0.154 RESID 59 (H): N 117.024 117.024 118.228 -1.204 RESID 59 (H): HA 4.622 4.622 4.818 -0.196 RESID 59 (H): C 174.183 174.183 174.696 -0.513 RESID 59 (H): CA 55.281 55.281 54.924 0.357 RESID 59 (H): CB 29.081 29.081 29.931 -0.850 RESID 59 (H): H 8.163 8.163 8.415 -0.252 RESID 60 (H): N 118.841 118.841 119.917 -1.076 RESID 60 (H): HA 4.630 4.630 4.449 0.181 RESID 60 (H): C 174.157 174.157 173.346 0.811 RESID 60 (H): CA 55.340 55.340 57.631 -2.291 RESID 60 (H): CB 29.104 29.104 29.257 -0.153 RESID 60 (H): H 8.507 8.507 8.539 -0.032 RESID 61 (H): N 119.636 119.636 115.958 3.678 RESID 61 (H): HA 4.654 4.654 4.915 -0.261 RESID 61 (H): C 174.095 174.095 173.501 0.594 RESID 61 (H): CA 55.329 55.329 55.641 -0.312 RESID 61 (H): CB 29.234 29.234 31.159 -1.925 RESID 61 (H): H 8.613 8.613 7.932 0.681 RESID 62 (H): N 120.286 120.286 117.925 2.361 RESID 62 (H): HA 4.660 4.660 4.101 0.559 RESID 62 (H): C 173.928 173.928 172.999 0.929 RESID 62 (H): CA 55.356 55.356 56.514 -1.158 RESID 62 (H): CB 29.329 29.329 29.468 -0.140 RESID 62 (H): H 8.680 8.680 8.219 0.461 RESID 63 (H): N 120.408 120.408 118.574 1.834 RESID 63 (H): HA 4.649 4.649 4.355 0.294 RESID 63 (H): C 173.437 173.437 173.786 -0.349 RESID 63 (H): CA 55.564 55.564 54.937 0.627 RESID 63 (H): CB 29.483 29.483 28.982 0.501 RESID 63 (H): H 8.541 8.541 7.904 0.637 N HA C CA CB H RESID 3 (E): 1.600 0.215 -1.343 -1.298 -0.504 0.602 RESID 4 (G): -1.819 ----- 0.215 0.561 ----- -0.598 RESID 5 (G): 0.273 ----- -0.068 -0.053 ----- -0.028 RESID 6 (D): -4.714 0.336 -0.548 -1.609 -1.666 0.331 RESID 7 (F): 3.968 0.449 1.853 -0.541 0.482 0.068 RESID 8 (D): -2.027 0.508 0.109 -1.056 -2.219 0.461 RESID 9 (N): -5.456 0.548 0.592 1.262 0.239 -0.128 RESID 10 (Y): 2.278 0.364 -1.233 -1.075 2.830 -0.145 RESID 11 (Y): 0.137 0.507 -1.217 -2.356 1.629 -0.469 RESID 12 (G): 3.180 ----- -0.989 -0.021 ----- -0.841 RESID 13 (A): -1.548 0.530 -1.417 -1.913 2.316 -0.025 RESID 14 (D): -4.667 0.266 -2.970 -3.157 -1.128 -0.220 RESID 15 (N): 0.454 0.128 -0.932 -1.721 -0.015 -0.048 RESID 16 (Q): 2.124 -0.141 1.963 1.446 0.534 0.492 RESID 17 (S): 0.561 -0.228 1.581 1.304 -0.917 0.533 RESID 18 (E): -1.643 0.100 0.066 -0.727 0.625 -0.663 RESID 19 (C): -2.855 0.085 0.227 0.150 2.255 -0.404 RESID 20 (E): 4.123 0.107 1.102 -0.891 1.285 -0.295 RESID 21 (Y): 4.320 -0.660 1.734 0.911 -0.858 -0.074 RESID 22 (T): -0.765 0.188 -1.411 0.806 0.710 0.352 RESID 23 (D): -1.813 0.177 -0.688 -2.347 -1.566 -0.300 RESID 24 (W): 3.298 -0.136 1.408 2.707 0.649 0.395 RESID 25 (K): -3.279 0.814 0.788 0.763 -0.459 0.960 RESID 26 (S): -7.889 -0.106 0.860 2.060 0.478 -0.005 RESID 27 (S): -3.603 0.158 -0.157 -0.699 0.422 -0.128 RESID 28 (G): 2.047 ----- 0.502 1.549 ----- 0.276 RESID 29 (A): 0.809 0.238 1.102 0.494 2.192 0.241 RESID 30 (L): 4.451 -0.522 0.656 3.655 0.158 -0.129 RESID 31 (I): -5.381 -0.324 ----- 1.282 -1.058 0.004 RESID 32 (P): ----- -0.364 ----- 2.586 0.205 ----- RESID 33 (A): -3.397 -0.301 0.186 2.055 -1.747 0.280 RESID 34 (I): -1.053 -0.134 0.954 0.159 -1.202 0.811 RESID 35 (Y): 0.645 -0.151 0.954 0.691 -1.218 0.807 RESID 36 (M): -1.487 -0.252 0.455 0.663 -1.221 0.537 RESID 37 (L): -1.049 -0.148 2.122 2.715 2.193 -0.034 RESID 38 (V): -0.340 -0.690 1.696 3.077 -2.652 0.207 RESID 39 (F): -2.164 -0.010 2.739 0.581 -0.599 0.736 RESID 40 (L): 8.188 -0.462 3.934 3.659 -0.840 1.414 RESID 41 (L): -3.070 -0.423 3.031 2.428 -0.315 1.133 RESID 42 (G): -1.703 ----- 0.966 0.632 ----- 0.541 RESID 43 (T): -3.449 -0.285 0.670 1.013 -0.727 -0.077 RESID 44 (T): -5.332 0.538 -0.682 -3.128 0.927 0.194 RESID 45 (G): -0.740 ----- 0.788 -0.363 ----- -0.191 RESID 46 (N): -0.616 -0.028 1.798 0.912 -0.605 0.129 RESID 47 (G): -1.927 ----- 1.545 1.945 ----- 0.308 RESID 48 (L): -0.243 -0.526 0.992 2.071 -1.531 0.168 RESID 49 (V): 2.415 -0.304 1.922 1.531 0.122 -0.082 RESID 50 (L): 4.350 -0.967 2.227 3.035 0.370 -0.180 RESID 51 (W): -5.398 -0.441 0.216 0.667 -0.781 0.279 RESID 52 (T): -0.998 0.568 -0.556 2.336 1.059 0.652 RESID 53 (V): -1.202 0.031 -0.347 0.348 0.006 0.143 RESID 54 (F): -0.034 -0.085 1.622 0.442 0.030 -0.061 RESID 55 (R): 1.163 -0.495 1.084 0.999 -0.093 0.543 RESID 56 (K): 0.112 -0.109 -0.615 0.708 0.060 0.231 RESID 57 (K): 0.914 0.182 -0.329 -1.384 0.784 -0.019 RESID 58 (G): 0.520 ----- 0.275 0.948 ----- 0.154 RESID 59 (H): -1.204 -0.196 -0.513 0.357 -0.850 -0.252 RESID 60 (H): -1.076 0.181 0.811 -2.291 -0.153 -0.032 RESID 61 (H): 3.678 -0.261 0.594 -0.312 -1.925 0.681 RESID 62 (H): 2.361 0.559 0.929 -1.158 -0.140 0.461 RESID 63 (H): 1.834 0.294 -0.349 0.627 0.501 0.637 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 61 Average Difference: 0.378 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 67 Average Difference: 0.004 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 60 Average Difference: -0.513 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 62 Average Difference: -0.458 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 54 Average Difference: 0.057 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 61 Average Difference: -0.174 +/- 0.431 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.054 3.378 RESID 2 (E): HA 4.409 4.409 4.000 0.409 RESID 2 (E): C 175.510 175.510 175.275 0.235 RESID 2 (E): CA 56.216 56.216 56.871 -0.655 RESID 2 (E): CB 29.538 29.538 28.337 1.201 RESID 2 (E): H 8.824 8.824 8.502 0.322 RESID 3 (E): N 121.813 121.813 118.755 3.058 RESID 3 (E): HA 4.378 4.378 4.067 0.311 RESID 3 (E): C 176.299 176.299 177.141 -0.842 RESID 3 (E): CA 56.292 56.292 56.958 -0.666 RESID 3 (E): CB 29.452 29.452 29.782 -0.330 RESID 3 (E): H 8.546 8.546 8.010 0.536 RESID 4 (G): N 109.619 109.619 114.038 -4.419 RESID 4 (G): C 174.449 174.449 175.267 -0.818 RESID 4 (G): CA 45.530 45.530 45.144 0.386 RESID 4 (G): H 8.463 8.463 8.808 -0.345 RESID 5 (G): N 108.241 108.241 109.852 -1.611 RESID 5 (G): C 173.965 173.965 174.787 -0.822 RESID 5 (G): CA 45.452 45.452 45.365 0.086 RESID 5 (G): H 8.220 8.220 8.076 0.144 RESID 6 (D): N 119.184 119.184 121.625 -2.441 RESID 6 (D): HA 4.598 4.598 4.602 -0.004 RESID 6 (D): C 175.801 175.801 177.864 -2.063 RESID 6 (D): CA 53.912 53.912 54.533 -0.621 RESID 6 (D): CB 39.335 39.335 40.919 -1.585 RESID 6 (D): H 8.329 8.329 8.496 -0.167 RESID 7 (F): N 119.589 119.589 119.233 0.356 RESID 7 (F): HA 4.480 4.480 4.387 0.093 RESID 7 (F): C 175.881 175.881 175.963 -0.082 RESID 7 (F): CA 58.821 58.821 59.635 -0.813 RESID 7 (F): CB 39.082 39.082 39.214 -0.132 RESID 7 (F): H 8.342 8.342 7.769 0.573 RESID 8 (D): N 118.430 118.430 120.509 -2.079 RESID 8 (D): HA 4.456 4.456 4.452 0.004 RESID 8 (D): C 175.642 175.642 175.542 0.100 RESID 8 (D): CA 54.603 54.603 55.154 -0.551 RESID 8 (D): CB 38.584 38.584 40.822 -2.238 RESID 8 (D): H 8.223 8.223 8.265 -0.042 RESID 9 (N): N 117.097 117.097 122.338 -5.241 RESID 9 (N): HA 4.559 4.559 4.210 0.349 RESID 9 (N): C 175.264 175.264 175.876 -0.612 RESID 9 (N): CA 53.844 53.844 52.534 1.310 RESID 9 (N): CB 38.715 38.715 38.474 0.241 RESID 9 (N): H 8.069 8.069 8.280 -0.211 RESID 10 (Y): N 119.007 119.007 117.522 1.485 RESID 10 (Y): HA 4.349 4.349 4.064 0.285 RESID 10 (Y): C 175.387 175.387 175.627 -0.240 RESID 10 (Y): CA 59.194 59.194 61.090 -1.897 RESID 10 (Y): CB 38.828 38.828 36.721 2.107 RESID 10 (Y): H 7.901 7.901 7.744 0.157 RESID 11 (Y): N 117.992 117.992 121.607 -3.615 RESID 11 (Y): HA 4.443 4.443 4.217 0.226 RESID 11 (Y): C 175.765 175.765 175.673 0.092 RESID 11 (Y): CA 58.372 58.372 59.305 -0.933 RESID 11 (Y): CB 38.794 38.794 38.447 0.347 RESID 11 (Y): H 7.885 7.885 8.573 -0.688 RESID 12 (G): N 108.601 108.601 106.326 2.275 RESID 12 (G): C 173.934 173.934 174.954 -1.020 RESID 12 (G): CA 45.489 45.489 45.448 0.041 RESID 12 (G): H 7.861 7.861 7.446 0.415 RESID 13 (A): N 122.926 122.926 121.991 0.935 RESID 13 (A): HA 4.279 4.279 3.984 0.295 RESID 13 (A): C 177.457 177.457 178.621 -1.164 RESID 13 (A): CA 52.782 52.782 53.821 -1.039 RESID 13 (A): CB 19.447 19.447 18.763 0.684 RESID 13 (A): H 7.985 7.985 8.125 -0.140 RESID 14 (D): N 117.380 117.380 117.296 0.084 RESID 14 (D): HA 4.640 4.640 4.377 0.263 RESID 14 (D): C 175.428 175.428 178.235 -2.807 RESID 14 (D): CA 53.672 53.672 56.375 -2.703 RESID 14 (D): CB 39.365 39.365 40.355 -0.990 RESID 14 (D): H 8.330 8.330 8.492 -0.162 RESID 15 (N): N 118.465 118.465 118.718 -0.253 RESID 15 (N): HA 4.639 4.639 4.502 0.137 RESID 15 (N): C 175.467 175.467 176.173 -0.706 RESID 15 (N): CA 53.657 53.657 55.471 -1.814 RESID 15 (N): CB 38.968 38.968 39.184 -0.216 RESID 15 (N): H 8.207 8.207 7.676 0.531 RESID 16 (Q): N 119.741 119.741 117.404 2.337 RESID 16 (Q): HA 4.315 4.315 4.491 -0.176 RESID 16 (Q): C 176.350 176.350 175.233 1.117 RESID 16 (Q): CA 56.640 56.640 55.050 1.589 RESID 16 (Q): CB 29.096 29.096 27.925 1.171 RESID 16 (Q): H 8.292 8.292 7.761 0.531 RESID 17 (S): N 115.772 115.772 115.389 0.383 RESID 17 (S): HA 4.390 4.390 4.541 -0.151 RESID 17 (S): C 174.799 174.799 175.395 -0.596 RESID 17 (S): CA 59.165 59.165 56.625 2.540 RESID 17 (S): CB 63.651 63.651 64.597 -0.946 RESID 17 (S): H 8.224 8.224 7.577 0.647 RESID 18 (E): N 121.211 121.211 121.334 -0.123 RESID 18 (E): HA 4.318 4.318 4.259 0.059 RESID 18 (E): C 176.201 176.201 176.369 -0.168 RESID 18 (E): CA 56.725 56.725 56.935 -0.210 RESID 18 (E): CB 28.965 28.965 27.203 1.762 RESID 18 (E): H 8.285 8.285 8.831 -0.546 RESID 19 (C): N 118.653 118.653 117.883 0.770 RESID 19 (C): HA 4.423 4.423 4.365 0.058 RESID 19 (C): C 174.698 174.698 175.864 -1.166 RESID 19 (C): CA 59.075 59.075 60.762 -1.687 RESID 19 (C): CB 27.850 27.850 28.620 -0.770 RESID 19 (C): H 8.202 8.202 8.563 -0.361 RESID 20 (E): N 121.851 121.851 117.491 4.360 RESID 20 (E): HA 4.265 4.265 4.560 -0.295 RESID 20 (E): C 176.100 176.100 176.654 -0.554 RESID 20 (E): CA 56.822 56.822 56.437 0.385 RESID 20 (E): CB 28.976 28.976 31.062 -2.087 RESID 20 (E): H 8.349 8.349 8.536 -0.187 RESID 21 (Y): N 118.491 118.491 122.317 -3.826 RESID 21 (Y): HA 4.418 4.418 4.914 -0.496 RESID 21 (Y): C 175.881 175.881 175.108 0.773 RESID 21 (Y): CA 58.731 58.731 59.268 -0.537 RESID 21 (Y): CB 38.626 38.626 36.296 2.330 RESID 21 (Y): H 7.974 7.974 8.453 -0.479 RESID 22 (T): N 112.161 112.161 113.937 -1.776 RESID 22 (T): HA 4.105 4.105 4.296 -0.191 RESID 22 (T): C 174.666 174.666 174.680 -0.014 RESID 22 (T): CA 63.190 63.190 63.283 -0.093 RESID 22 (T): CB 69.306 69.306 70.194 -0.888 RESID 22 (T): H 7.747 7.747 8.318 -0.571 RESID 23 (D): N 120.529 120.529 122.325 -1.796 RESID 23 (D): HA 4.654 4.654 4.556 0.098 RESID 23 (D): C 176.119 176.119 177.340 -1.221 RESID 23 (D): CA 53.903 53.903 57.368 -3.465 RESID 23 (D): CB 39.138 39.138 41.172 -2.034 RESID 23 (D): H 8.114 8.114 7.838 0.276 RESID 24 (W): N 121.466 121.466 119.268 2.198 RESID 24 (W): HA 4.476 4.476 4.385 0.091 RESID 24 (W): C 176.578 176.578 175.304 1.274 RESID 24 (W): CA 58.311 58.311 56.774 1.537 RESID 24 (W): CB 29.186 29.186 29.095 0.091 RESID 24 (W): H 8.034 8.034 7.872 0.162 RESID 25 (K): N 119.430 119.430 120.930 -1.500 RESID 25 (K): HA 4.045 4.045 2.699 1.346 RESID 25 (K): C 176.798 176.798 176.535 0.263 RESID 25 (K): CA 57.761 57.761 56.418 1.343 RESID 25 (K): CB 32.409 32.409 32.687 -0.278 RESID 25 (K): H 7.880 7.880 7.175 0.705 RESID 26 (S): N 113.780 113.780 120.392 -6.612 RESID 26 (S): HA 4.461 4.461 4.137 0.324 RESID 26 (S): C 174.957 174.957 175.014 -0.057 RESID 26 (S): CA 58.760 58.760 60.582 -1.822 RESID 26 (S): CB 63.889 63.889 63.634 0.255 RESID 26 (S): H 7.893 7.893 8.012 -0.119 RESID 27 (S): N 116.730 116.730 113.700 3.030 RESID 27 (S): HA 4.328 4.328 4.179 0.148 RESID 27 (S): C 175.563 175.563 173.849 1.714 RESID 27 (S): CA 59.856 59.856 59.420 0.436 RESID 27 (S): CB 63.819 63.819 62.535 1.284 RESID 27 (S): H 8.137 8.137 8.328 -0.191 RESID 28 (G): N 110.734 110.734 106.041 4.693 RESID 28 (G): C 174.314 174.314 173.419 0.895 RESID 28 (G): CA 46.125 46.125 44.773 1.352 RESID 28 (G): H 8.477 8.477 7.907 0.570 RESID 29 (A): N 121.690 121.690 121.425 0.265 RESID 29 (A): HA 4.289 4.289 4.765 -0.476 RESID 29 (A): C 177.330 177.330 177.526 -0.196 RESID 29 (A): CA 53.174 53.174 52.551 0.623 RESID 29 (A): CB 19.884 19.884 20.038 -0.154 RESID 29 (A): H 8.189 8.189 7.912 0.277 RESID 30 (L): N 117.292 117.292 119.726 -2.434 RESID 30 (L): HA 4.079 4.079 4.681 -0.602 RESID 30 (L): C 177.377 177.377 177.628 -0.251 RESID 30 (L): CA 58.234 58.234 56.301 1.933 RESID 30 (L): CB 42.414 42.414 42.405 0.009 RESID 30 (L): H 7.873 7.873 8.118 -0.245 RESID 31 (I): N 116.517 116.517 119.509 -2.992 RESID 31 (I): HA 3.883 3.883 4.413 -0.530 RESID 31 (I): CA 66.266 66.266 63.294 2.971 RESID 31 (I): CB 34.756 34.756 34.650 0.106 RESID 31 (I): H 8.262 8.262 8.054 0.208 RESID 32 (P): HA 4.212 4.212 4.547 -0.335 RESID 32 (P): CA 65.993 65.993 63.510 2.483 RESID 32 (P): CB 30.992 30.992 30.290 0.702 RESID 33 (A): N 118.208 118.208 119.433 -1.225 RESID 33 (A): HA 4.066 4.066 4.522 -0.456 RESID 33 (A): C 178.814 178.814 177.970 0.844 RESID 33 (A): CA 55.689 55.689 53.068 2.622 RESID 33 (A): CB 18.379 18.379 20.106 -1.727 RESID 33 (A): H 7.613 7.613 7.681 -0.068 RESID 34 (I): N 117.730 117.730 121.537 -3.807 RESID 34 (I): HA 3.665 3.665 3.755 -0.090 RESID 34 (I): C 177.826 177.826 176.683 1.143 RESID 34 (I): CA 65.154 65.154 65.645 -0.491 RESID 34 (I): CB 37.283 37.283 38.505 -1.222 RESID 34 (I): H 8.259 8.259 7.593 0.666 RESID 35 (Y): N 118.693 118.693 118.949 -0.256 RESID 35 (Y): HA 4.093 4.093 4.097 -0.004 RESID 35 (Y): C 177.885 177.885 175.799 2.086 RESID 35 (Y): CA 61.638 61.638 60.806 0.832 RESID 35 (Y): CB 37.924 37.924 38.041 -0.117 RESID 35 (Y): H 8.347 8.347 7.736 0.611 RESID 36 (M): N 117.356 117.356 116.737 0.619 RESID 36 (M): HA 4.220 4.220 3.717 0.503 RESID 36 (M): C 177.903 177.903 178.591 -0.688 RESID 36 (M): CA 58.653 58.653 56.815 1.838 RESID 36 (M): CB 32.172 32.172 33.106 -0.934 RESID 36 (M): H 8.252 8.252 7.608 0.644 RESID 37 (L): N 119.978 119.978 121.280 -1.302 RESID 37 (L): HA 4.028 4.028 4.000 0.028 RESID 37 (L): C 178.393 178.393 178.195 0.198 RESID 37 (L): CA 58.642 58.642 57.689 0.953 RESID 37 (L): CB 41.989 41.989 41.920 0.069 RESID 37 (L): H 8.301 8.301 8.369 -0.068 RESID 38 (V): N 117.991 117.991 115.624 2.367 RESID 38 (V): HA 3.502 3.502 4.193 -0.691 RESID 38 (V): C 177.962 177.962 176.380 1.582 RESID 38 (V): CA 67.155 67.155 62.421 4.734 RESID 38 (V): CB 31.415 31.415 31.480 -0.064 RESID 38 (V): H 8.414 8.414 7.614 0.800 RESID 39 (F): N 119.830 119.830 121.539 -1.709 RESID 39 (F): HA 4.178 4.178 4.144 0.034 RESID 39 (F): C 178.233 178.233 176.098 2.135 RESID 39 (F): CA 61.503 61.503 61.318 0.185 RESID 39 (F): CB 39.058 39.058 39.741 -0.683 RESID 39 (F): H 8.337 8.337 8.020 0.317 RESID 40 (L): N 119.985 119.985 111.244 8.741 RESID 40 (L): HA 3.966 3.966 4.530 -0.564 RESID 40 (L): C 179.279 179.279 175.572 3.707 RESID 40 (L): CA 57.872 57.872 54.601 3.271 RESID 40 (L): CB 42.387 42.387 42.520 -0.133 RESID 40 (L): H 8.603 8.603 7.259 1.344 RESID 41 (L): N 118.649 118.649 120.021 -1.372 RESID 41 (L): HA 4.044 4.044 4.473 -0.429 RESID 41 (L): C 178.670 178.670 176.598 2.072 RESID 41 (L): CA 57.683 57.683 54.577 3.106 RESID 41 (L): CB 41.931 41.931 41.913 0.018 RESID 41 (L): H 8.486 8.486 7.556 0.930 RESID 42 (G): N 105.262 105.262 109.641 -4.379 RESID 42 (G): C 174.814 174.814 174.465 0.349 RESID 42 (G): CA 46.405 46.405 46.046 0.359 RESID 42 (G): H 8.289 8.289 8.236 0.053 RESID 43 (T): N 111.955 111.955 114.824 -2.869 RESID 43 (T): HA 4.243 4.243 4.545 -0.302 RESID 43 (T): C 175.888 175.888 176.018 -0.130 RESID 43 (T): CA 63.505 63.505 62.736 0.769 RESID 43 (T): CB 69.598 69.598 69.220 0.378 RESID 43 (T): H 7.891 7.891 7.844 0.047 RESID 44 (T): N 111.997 111.997 118.214 -6.217 RESID 44 (T): HA 4.320 4.320 3.987 0.333 RESID 44 (T): C 175.543 175.543 174.927 0.616 RESID 44 (T): CA 63.009 63.009 64.753 -1.744 RESID 44 (T): CB 69.881 69.881 69.144 0.737 RESID 44 (T): H 7.740 7.740 7.765 -0.025 RESID 45 (G): N 109.564 109.564 108.233 1.331 RESID 45 (G): C 174.928 174.928 174.437 0.491 RESID 45 (G): CA 46.420 46.420 44.425 1.996 RESID 45 (G): H 8.243 8.243 7.956 0.287 RESID 46 (N): N 117.851 117.851 119.452 -1.601 RESID 46 (N): HA 4.717 4.717 4.358 0.359 RESID 46 (N): C 176.127 176.127 175.732 0.395 RESID 46 (N): CA 54.614 54.614 55.089 -0.475 RESID 46 (N): CB 39.311 39.311 38.733 0.578 RESID 46 (N): H 8.170 8.170 8.577 -0.407 RESID 47 (G): N 108.287 108.287 105.197 3.090 RESID 47 (G): C 174.612 174.612 173.929 0.683 RESID 47 (G): CA 47.241 47.241 44.909 2.332 RESID 47 (G): H 8.663 8.663 8.139 0.524 RESID 48 (L): N 120.479 120.479 121.708 -1.229 RESID 48 (L): HA 4.268 4.268 4.804 -0.536 RESID 48 (L): C 179.407 179.407 177.157 2.250 RESID 48 (L): CA 57.592 57.592 55.820 1.772 RESID 48 (L): CB 41.738 41.738 43.040 -1.302 RESID 48 (L): H 8.149 8.149 7.963 0.186 RESID 49 (V): N 119.968 119.968 114.779 5.189 RESID 49 (V): HA 3.816 3.816 4.157 -0.341 RESID 49 (V): C 177.444 177.444 176.105 1.339 RESID 49 (V): CA 65.943 65.943 62.921 3.022 RESID 49 (V): CB 31.678 31.678 31.514 0.164 RESID 49 (V): H 7.969 7.969 7.657 0.312 RESID 50 (L): N 119.329 119.329 114.614 4.715 RESID 50 (L): HA 4.012 4.012 4.763 -0.751 RESID 50 (L): C 178.085 178.085 176.920 1.165 RESID 50 (L): CA 57.917 57.917 54.841 3.076 RESID 50 (L): CB 41.706 41.706 40.926 0.780 RESID 50 (L): H 7.814 7.814 7.633 0.181 RESID 51 (W): N 118.186 118.186 123.553 -5.367 RESID 51 (W): HA 4.489 4.489 4.834 -0.345 RESID 51 (W): C 177.377 177.377 177.986 -0.609 RESID 51 (W): CA 60.058 60.058 59.264 0.794 RESID 51 (W): CB 29.781 29.781 30.239 -0.458 RESID 51 (W): H 8.125 8.125 7.564 0.561 RESID 52 (T): N 113.180 113.180 116.344 -3.164 RESID 52 (T): HA 3.787 3.787 3.228 0.559 RESID 52 (T): C 176.309 176.309 176.497 -0.188 RESID 52 (T): CA 66.473 66.473 64.946 1.527 RESID 52 (T): CB 68.865 68.865 67.695 1.170 RESID 52 (T): H 8.079 8.079 8.062 0.017 RESID 53 (V): N 119.953 119.953 120.817 -0.864 RESID 53 (V): HA 3.648 3.648 3.700 -0.052 RESID 53 (V): C 177.252 177.252 176.913 0.339 RESID 53 (V): CA 66.086 66.086 65.149 0.937 RESID 53 (V): CB 31.704 31.704 31.310 0.394 RESID 53 (V): H 7.913 7.913 8.177 -0.264 RESID 54 (F): N 118.204 118.204 117.879 0.325 RESID 54 (F): HA 4.247 4.247 4.290 -0.043 RESID 54 (F): C 177.144 177.144 175.013 2.131 RESID 54 (F): CA 60.454 60.454 58.989 1.465 RESID 54 (F): CB 39.116 39.116 39.958 -0.842 RESID 54 (F): H 8.030 8.030 7.469 0.561 RESID 55 (R): N 117.725 117.725 115.312 2.413 RESID 55 (R): HA 3.884 3.884 4.416 -0.532 RESID 55 (R): C 177.443 177.443 175.602 1.841 RESID 55 (R): CA 57.554 57.554 55.108 2.446 RESID 55 (R): CB 29.807 29.807 30.023 -0.216 RESID 55 (R): H 8.034 8.034 7.678 0.356 RESID 56 (K): N 118.622 118.622 121.649 -3.027 RESID 56 (K): HA 4.164 4.164 4.147 0.017 RESID 56 (K): C 177.418 177.418 177.464 -0.046 RESID 56 (K): CA 57.517 57.517 58.255 -0.738 RESID 56 (K): CB 32.808 32.808 32.771 0.037 RESID 56 (K): H 7.804 7.804 7.522 0.282 RESID 57 (K): N 118.937 118.937 118.485 0.452 RESID 57 (K): HA 4.258 4.258 4.067 0.191 RESID 57 (K): C 177.029 177.029 177.994 -0.965 RESID 57 (K): CA 56.610 56.610 57.546 -0.936 RESID 57 (K): CB 32.878 32.878 31.675 1.203 RESID 57 (K): H 7.974 7.974 7.985 -0.011 RESID 58 (G): N 107.785 107.785 109.987 -2.202 RESID 58 (G): C 173.543 173.543 174.682 -1.139 RESID 58 (G): CA 45.473 45.473 46.318 -0.845 RESID 58 (G): H 8.136 8.136 8.333 -0.197 RESID 59 (H): N 117.024 117.024 119.215 -2.191 RESID 59 (H): HA 4.622 4.622 4.780 -0.158 RESID 59 (H): C 174.183 174.183 173.563 0.620 RESID 59 (H): CA 55.281 55.281 55.633 -0.352 RESID 59 (H): CB 29.081 29.081 30.704 -1.623 RESID 59 (H): H 8.163 8.163 8.269 -0.106 RESID 60 (H): N 118.841 118.841 122.566 -3.725 RESID 60 (H): HA 4.630 4.630 4.577 0.053 RESID 60 (H): C 174.157 174.157 173.552 0.605 RESID 60 (H): CA 55.340 55.340 56.134 -0.794 RESID 60 (H): CB 29.104 29.104 31.253 -2.149 RESID 60 (H): H 8.507 8.507 8.269 0.238 RESID 61 (H): N 119.636 119.636 118.498 1.138 RESID 61 (H): HA 4.654 4.654 4.276 0.378 RESID 61 (H): C 174.095 174.095 173.471 0.624 RESID 61 (H): CA 55.329 55.329 55.606 -0.277 RESID 61 (H): CB 29.234 29.234 30.455 -1.221 RESID 61 (H): H 8.613 8.613 8.334 0.279 RESID 62 (H): N 120.286 120.286 122.426 -2.140 RESID 62 (H): HA 4.660 4.660 4.108 0.552 RESID 62 (H): C 173.928 173.928 174.649 -0.721 RESID 62 (H): CA 55.356 55.356 54.893 0.463 RESID 62 (H): CB 29.329 29.329 30.632 -1.303 RESID 62 (H): H 8.680 8.680 8.869 -0.189 RESID 63 (H): N 120.408 120.408 115.315 5.093 RESID 63 (H): HA 4.649 4.649 4.649 -0.000 RESID 63 (H): C 173.437 173.437 174.631 -1.194 RESID 63 (H): CA 55.564 55.564 55.088 0.476 RESID 63 (H): CB 29.483 29.483 29.227 0.256 RESID 63 (H): H 8.541 8.541 8.220 0.321 N HA C CA CB H RESID 3 (E): 3.058 0.311 -0.842 -0.666 -0.330 0.536 RESID 4 (G): -4.419 ----- -0.818 0.386 ----- -0.345 RESID 5 (G): -1.611 ----- -0.822 0.086 ----- 0.144 RESID 6 (D): -2.441 -0.004 -2.063 -0.621 -1.585 -0.167 RESID 7 (F): 0.356 0.093 -0.082 -0.813 -0.132 0.573 RESID 8 (D): -2.079 0.004 0.100 -0.551 -2.238 -0.042 RESID 9 (N): -5.241 0.349 -0.612 1.310 0.241 -0.211 RESID 10 (Y): 1.485 0.285 -0.240 -1.897 2.107 0.157 RESID 11 (Y): -3.615 0.226 0.092 -0.933 0.347 -0.688 RESID 12 (G): 2.275 ----- -1.020 0.041 ----- 0.415 RESID 13 (A): 0.935 0.295 -1.164 -1.039 0.684 -0.140 RESID 14 (D): 0.084 0.263 -2.807 -2.703 -0.990 -0.162 RESID 15 (N): -0.253 0.137 -0.706 -1.814 -0.216 0.531 RESID 16 (Q): 2.337 -0.176 1.117 1.589 1.171 0.531 RESID 17 (S): 0.383 -0.151 -0.596 2.540 -0.946 0.647 RESID 18 (E): -0.123 0.059 -0.168 -0.210 1.762 -0.546 RESID 19 (C): 0.770 0.058 -1.166 -1.687 -0.770 -0.361 RESID 20 (E): 4.360 -0.295 -0.554 0.385 -2.087 -0.187 RESID 21 (Y): -3.826 -0.496 0.773 -0.537 2.330 -0.479 RESID 22 (T): -1.776 -0.191 -0.014 -0.093 -0.888 -0.571 RESID 23 (D): -1.796 0.098 -1.221 -3.465 -2.034 0.276 RESID 24 (W): 2.198 0.091 1.274 1.537 0.091 0.162 RESID 25 (K): -1.500 1.346 0.263 1.343 -0.278 0.705 RESID 26 (S): -6.612 0.324 -0.057 -1.822 0.255 -0.119 RESID 27 (S): 3.030 0.148 1.714 0.436 1.284 -0.191 RESID 28 (G): 4.693 ----- 0.895 1.352 ----- 0.570 RESID 29 (A): 0.265 -0.476 -0.196 0.623 -0.154 0.277 RESID 30 (L): -2.434 -0.602 -0.251 1.933 0.009 -0.245 RESID 31 (I): -2.992 -0.530 ----- 2.971 0.106 0.208 RESID 32 (P): ----- -0.335 ----- 2.483 0.702 ----- RESID 33 (A): -1.225 -0.456 0.844 2.622 -1.727 -0.068 RESID 34 (I): -3.807 -0.090 1.143 -0.491 -1.222 0.666 RESID 35 (Y): -0.256 -0.004 2.086 0.832 -0.117 0.611 RESID 36 (M): 0.619 0.503 -0.688 1.838 -0.934 0.644 RESID 37 (L): -1.302 0.028 0.198 0.953 0.069 -0.068 RESID 38 (V): 2.367 -0.691 1.582 4.734 -0.064 0.800 RESID 39 (F): -1.709 0.034 2.135 0.185 -0.683 0.317 RESID 40 (L): 8.741 -0.564 3.707 3.271 -0.133 1.344 RESID 41 (L): -1.372 -0.429 2.072 3.106 0.018 0.930 RESID 42 (G): -4.379 ----- 0.349 0.359 ----- 0.053 RESID 43 (T): -2.869 -0.302 -0.130 0.769 0.378 0.047 RESID 44 (T): -6.217 0.333 0.616 -1.744 0.737 -0.025 RESID 45 (G): 1.331 ----- 0.491 1.996 ----- 0.287 RESID 46 (N): -1.601 0.359 0.395 -0.475 0.578 -0.407 RESID 47 (G): 3.090 ----- 0.683 2.332 ----- 0.524 RESID 48 (L): -1.229 -0.536 2.250 1.772 -1.302 0.186 RESID 49 (V): 5.189 -0.341 1.339 3.022 0.164 0.312 RESID 50 (L): 4.715 -0.751 1.165 3.076 0.780 0.181 RESID 51 (W): -5.367 -0.345 -0.609 0.794 -0.458 0.561 RESID 52 (T): -3.164 0.559 -0.188 1.527 1.170 0.017 RESID 53 (V): -0.864 -0.052 0.339 0.937 0.394 -0.264 RESID 54 (F): 0.325 -0.043 2.131 1.465 -0.842 0.561 RESID 55 (R): 2.413 -0.532 1.841 2.446 -0.216 0.356 RESID 56 (K): -3.027 0.017 -0.046 -0.738 0.037 0.282 RESID 57 (K): 0.452 0.191 -0.965 -0.936 1.203 -0.011 RESID 58 (G): -2.202 ----- -1.139 -0.845 ----- -0.197 RESID 59 (H): -2.191 -0.158 0.620 -0.352 -1.623 -0.106 RESID 60 (H): -3.725 0.053 0.605 -0.794 -2.149 0.238 RESID 61 (H): 1.138 0.378 0.624 -0.277 -1.221 0.279 RESID 62 (H): -2.140 0.552 -0.721 0.463 -1.303 -0.189 RESID 63 (H): 5.093 -0.000 -1.194 0.476 0.256 0.321 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 61 Average Difference: 0.398 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 67 Average Difference: -0.028 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 60 Average Difference: -0.210 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.697 ppm Count: 62 Average Difference: -0.513 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 54 Average Difference: 0.159 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 61 Average Difference: -0.160 +/- 0.404 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.787 1.645 RESID 2 (E): HA 4.409 4.409 4.482 -0.073 RESID 2 (E): C 175.510 175.510 175.507 0.003 RESID 2 (E): CA 56.216 56.216 56.338 -0.122 RESID 2 (E): CB 29.538 29.538 27.834 1.704 RESID 2 (E): H 8.824 8.824 8.483 0.341 RESID 3 (E): N 121.813 121.813 119.931 1.882 RESID 3 (E): HA 4.378 4.378 4.144 0.234 RESID 3 (E): C 176.299 176.299 177.655 -1.356 RESID 3 (E): CA 56.292 56.292 57.001 -0.709 RESID 3 (E): CB 29.452 29.452 30.138 -0.686 RESID 3 (E): H 8.546 8.546 8.018 0.528 RESID 4 (G): N 109.619 109.619 109.421 0.198 RESID 4 (G): C 174.449 174.449 174.401 0.048 RESID 4 (G): CA 45.530 45.530 44.910 0.620 RESID 4 (G): H 8.463 8.463 8.994 -0.531 RESID 5 (G): N 108.241 108.241 108.180 0.061 RESID 5 (G): C 173.965 173.965 174.201 -0.236 RESID 5 (G): CA 45.452 45.452 44.290 1.162 RESID 5 (G): H 8.220 8.220 8.175 0.045 RESID 6 (D): N 119.184 119.184 122.055 -2.871 RESID 6 (D): HA 4.598 4.598 4.147 0.451 RESID 6 (D): C 175.801 175.801 177.360 -1.559 RESID 6 (D): CA 53.912 53.912 55.537 -1.625 RESID 6 (D): CB 39.335 39.335 41.310 -1.975 RESID 6 (D): H 8.329 8.329 8.324 0.005 RESID 7 (F): N 119.589 119.589 112.954 6.635 RESID 7 (F): HA 4.480 4.480 3.939 0.541 RESID 7 (F): C 175.881 175.881 175.754 0.127 RESID 7 (F): CA 58.821 58.821 60.420 -1.599 RESID 7 (F): CB 39.082 39.082 37.437 1.645 RESID 7 (F): H 8.342 8.342 7.798 0.544 RESID 8 (D): N 118.430 118.430 123.061 -4.631 RESID 8 (D): HA 4.456 4.456 4.402 0.054 RESID 8 (D): C 175.642 175.642 175.548 0.094 RESID 8 (D): CA 54.603 54.603 55.025 -0.422 RESID 8 (D): CB 38.584 38.584 39.125 -0.541 RESID 8 (D): H 8.223 8.223 8.529 -0.306 RESID 9 (N): N 117.097 117.097 118.206 -1.109 RESID 9 (N): HA 4.559 4.559 4.272 0.287 RESID 9 (N): C 175.264 175.264 175.831 -0.567 RESID 9 (N): CA 53.844 53.844 53.737 0.107 RESID 9 (N): CB 38.715 38.715 38.949 -0.234 RESID 9 (N): H 8.069 8.069 8.408 -0.339 RESID 10 (Y): N 119.007 119.007 116.628 2.379 RESID 10 (Y): HA 4.349 4.349 3.942 0.407 RESID 10 (Y): C 175.387 175.387 177.022 -1.635 RESID 10 (Y): CA 59.194 59.194 61.199 -2.005 RESID 10 (Y): CB 38.828 38.828 36.639 2.189 RESID 10 (Y): H 7.901 7.901 7.512 0.389 RESID 11 (Y): N 117.992 117.992 117.650 0.342 RESID 11 (Y): HA 4.443 4.443 3.990 0.453 RESID 11 (Y): C 175.765 175.765 177.413 -1.648 RESID 11 (Y): CA 58.372 58.372 60.763 -2.391 RESID 11 (Y): CB 38.794 38.794 37.085 1.709 RESID 11 (Y): H 7.885 7.885 8.983 -1.098 RESID 12 (G): N 108.601 108.601 105.892 2.709 RESID 12 (G): C 173.934 173.934 174.474 -0.540 RESID 12 (G): CA 45.489 45.489 45.937 -0.448 RESID 12 (G): H 7.861 7.861 8.718 -0.857 RESID 13 (A): N 122.926 122.926 124.274 -1.348 RESID 13 (A): HA 4.279 4.279 3.792 0.487 RESID 13 (A): C 177.457 177.457 179.555 -2.098 RESID 13 (A): CA 52.782 52.782 54.846 -2.064 RESID 13 (A): CB 19.447 19.447 17.230 2.217 RESID 13 (A): H 7.985 7.985 8.623 -0.638 RESID 14 (D): N 117.380 117.380 122.064 -4.684 RESID 14 (D): HA 4.640 4.640 4.289 0.351 RESID 14 (D): C 175.428 175.428 178.445 -3.017 RESID 14 (D): CA 53.672 53.672 56.663 -2.991 RESID 14 (D): CB 39.365 39.365 40.190 -0.825 RESID 14 (D): H 8.330 8.330 8.368 -0.038 RESID 15 (N): N 118.465 118.465 116.789 1.676 RESID 15 (N): HA 4.639 4.639 4.397 0.242 RESID 15 (N): C 175.467 175.467 176.036 -0.569 RESID 15 (N): CA 53.657 53.657 55.322 -1.665 RESID 15 (N): CB 38.968 38.968 38.383 0.585 RESID 15 (N): H 8.207 8.207 8.472 -0.265 RESID 16 (Q): N 119.741 119.741 116.603 3.138 RESID 16 (Q): HA 4.315 4.315 4.475 -0.160 RESID 16 (Q): C 176.350 176.350 174.869 1.481 RESID 16 (Q): CA 56.640 56.640 55.266 1.374 RESID 16 (Q): CB 29.096 29.096 28.965 0.131 RESID 16 (Q): H 8.292 8.292 7.628 0.664 RESID 17 (S): N 115.772 115.772 115.765 0.007 RESID 17 (S): HA 4.390 4.390 4.696 -0.306 RESID 17 (S): C 174.799 174.799 173.473 1.326 RESID 17 (S): CA 59.165 59.165 57.355 1.810 RESID 17 (S): CB 63.651 63.651 66.008 -2.357 RESID 17 (S): H 8.224 8.224 8.010 0.214 RESID 18 (E): N 121.211 121.211 124.292 -3.081 RESID 18 (E): HA 4.318 4.318 4.464 -0.146 RESID 18 (E): C 176.201 176.201 176.713 -0.512 RESID 18 (E): CA 56.725 56.725 57.170 -0.445 RESID 18 (E): CB 28.965 28.965 28.209 0.756 RESID 18 (E): H 8.285 8.285 8.940 -0.655 RESID 19 (C): N 118.653 118.653 123.307 -4.654 RESID 19 (C): HA 4.423 4.423 4.435 -0.012 RESID 19 (C): C 174.698 174.698 174.705 -0.007 RESID 19 (C): CA 59.075 59.075 57.572 1.503 RESID 19 (C): CB 27.850 27.850 25.811 2.039 RESID 19 (C): H 8.202 8.202 8.593 -0.391 RESID 20 (E): N 121.851 121.851 118.566 3.285 RESID 20 (E): HA 4.265 4.265 4.216 0.049 RESID 20 (E): C 176.100 176.100 175.227 0.873 RESID 20 (E): CA 56.822 56.822 58.003 -1.181 RESID 20 (E): CB 28.976 28.976 27.510 1.466 RESID 20 (E): H 8.349 8.349 8.866 -0.517 RESID 21 (Y): N 118.491 118.491 112.755 5.736 RESID 21 (Y): HA 4.418 4.418 5.247 -0.829 RESID 21 (Y): C 175.881 175.881 174.642 1.239 RESID 21 (Y): CA 58.731 58.731 57.044 1.687 RESID 21 (Y): CB 38.626 38.626 38.838 -0.212 RESID 21 (Y): H 7.974 7.974 8.268 -0.294 RESID 22 (T): N 112.161 112.161 114.787 -2.626 RESID 22 (T): HA 4.105 4.105 3.914 0.191 RESID 22 (T): C 174.666 174.666 175.333 -0.667 RESID 22 (T): CA 63.190 63.190 63.241 -0.051 RESID 22 (T): CB 69.306 69.306 68.892 0.414 RESID 22 (T): H 7.747 7.747 7.913 -0.166 RESID 23 (D): N 120.529 120.529 121.892 -1.363 RESID 23 (D): HA 4.654 4.654 4.437 0.217 RESID 23 (D): C 176.119 176.119 177.036 -0.917 RESID 23 (D): CA 53.903 53.903 56.176 -2.273 RESID 23 (D): CB 39.138 39.138 40.775 -1.637 RESID 23 (D): H 8.114 8.114 8.554 -0.440 RESID 24 (W): N 121.466 121.466 119.337 2.129 RESID 24 (W): HA 4.476 4.476 4.589 -0.113 RESID 24 (W): C 176.578 176.578 176.453 0.125 RESID 24 (W): CA 58.311 58.311 57.336 0.976 RESID 24 (W): CB 29.186 29.186 29.329 -0.143 RESID 24 (W): H 8.034 8.034 7.789 0.245 RESID 25 (K): N 119.430 119.430 118.977 0.453 RESID 25 (K): HA 4.045 4.045 2.714 1.331 RESID 25 (K): C 176.798 176.798 174.894 1.904 RESID 25 (K): CA 57.761 57.761 57.367 0.394 RESID 25 (K): CB 32.409 32.409 30.910 1.500 RESID 25 (K): H 7.880 7.880 6.938 0.942 RESID 26 (S): N 113.780 113.780 113.877 -0.097 RESID 26 (S): HA 4.461 4.461 4.233 0.228 RESID 26 (S): C 174.957 174.957 174.128 0.829 RESID 26 (S): CA 58.760 58.760 58.141 0.619 RESID 26 (S): CB 63.889 63.889 62.839 1.050 RESID 26 (S): H 7.893 7.893 8.044 -0.151 RESID 27 (S): N 116.730 116.730 118.009 -1.279 RESID 27 (S): HA 4.328 4.328 4.192 0.136 RESID 27 (S): C 175.563 175.563 175.355 0.208 RESID 27 (S): CA 59.856 59.856 60.825 -0.969 RESID 27 (S): CB 63.819 63.819 63.688 0.132 RESID 27 (S): H 8.137 8.137 8.237 -0.100 RESID 28 (G): N 110.734 110.734 105.783 4.951 RESID 28 (G): C 174.314 174.314 173.560 0.754 RESID 28 (G): CA 46.125 46.125 45.513 0.612 RESID 28 (G): H 8.477 8.477 8.340 0.137 RESID 29 (A): N 121.690 121.690 121.263 0.427 RESID 29 (A): HA 4.289 4.289 4.095 0.194 RESID 29 (A): C 177.330 177.330 176.020 1.310 RESID 29 (A): CA 53.174 53.174 52.664 0.510 RESID 29 (A): CB 19.884 19.884 17.710 2.174 RESID 29 (A): H 8.189 8.189 7.945 0.244 RESID 30 (L): N 117.292 117.292 114.113 3.179 RESID 30 (L): HA 4.079 4.079 4.642 -0.563 RESID 30 (L): C 177.377 177.377 176.850 0.527 RESID 30 (L): CA 58.234 58.234 54.254 3.980 RESID 30 (L): CB 42.414 42.414 42.407 0.007 RESID 30 (L): H 7.873 7.873 8.032 -0.159 RESID 31 (I): N 116.517 116.517 120.864 -4.347 RESID 31 (I): HA 3.883 3.883 4.298 -0.415 RESID 31 (I): CA 66.266 66.266 63.298 2.968 RESID 31 (I): CB 34.756 34.756 34.884 -0.128 RESID 31 (I): H 8.262 8.262 8.209 0.053 RESID 32 (P): HA 4.212 4.212 4.602 -0.390 RESID 32 (P): CA 65.993 65.993 63.715 2.278 RESID 32 (P): CB 30.992 30.992 30.769 0.223 RESID 33 (A): N 118.208 118.208 119.647 -1.439 RESID 33 (A): HA 4.066 4.066 4.461 -0.395 RESID 33 (A): C 178.814 178.814 177.762 1.052 RESID 33 (A): CA 55.689 55.689 53.067 2.622 RESID 33 (A): CB 18.379 18.379 20.391 -2.012 RESID 33 (A): H 7.613 7.613 7.323 0.290 RESID 34 (I): N 117.730 117.730 118.009 -0.279 RESID 34 (I): HA 3.665 3.665 4.047 -0.382 RESID 34 (I): C 177.826 177.826 176.665 1.161 RESID 34 (I): CA 65.154 65.154 63.000 2.154 RESID 34 (I): CB 37.283 37.283 39.357 -2.074 RESID 34 (I): H 8.259 8.259 7.462 0.797 RESID 35 (Y): N 118.693 118.693 118.726 -0.033 RESID 35 (Y): HA 4.093 4.093 4.226 -0.134 RESID 35 (Y): C 177.885 177.885 176.799 1.086 RESID 35 (Y): CA 61.638 61.638 61.064 0.574 RESID 35 (Y): CB 37.924 37.924 38.941 -1.017 RESID 35 (Y): H 8.347 8.347 7.769 0.578 RESID 36 (M): N 117.356 117.356 117.205 0.151 RESID 36 (M): HA 4.220 4.220 4.481 -0.261 RESID 36 (M): C 177.903 177.903 177.074 0.829 RESID 36 (M): CA 58.653 58.653 58.731 -0.078 RESID 36 (M): CB 32.172 32.172 33.536 -1.364 RESID 36 (M): H 8.252 8.252 7.978 0.274 RESID 37 (L): N 119.978 119.978 118.963 1.015 RESID 37 (L): HA 4.028 4.028 4.224 -0.196 RESID 37 (L): C 178.393 178.393 176.261 2.132 RESID 37 (L): CA 58.642 58.642 55.411 3.231 RESID 37 (L): CB 41.989 41.989 40.013 1.976 RESID 37 (L): H 8.301 8.301 7.968 0.333 RESID 38 (V): N 117.991 117.991 117.118 0.873 RESID 38 (V): HA 3.502 3.502 4.091 -0.589 RESID 38 (V): C 177.962 177.962 176.144 1.818 RESID 38 (V): CA 67.155 67.155 63.665 3.490 RESID 38 (V): CB 31.415 31.415 34.015 -2.600 RESID 38 (V): H 8.414 8.414 7.919 0.495 RESID 39 (F): N 119.830 119.830 123.155 -3.325 RESID 39 (F): HA 4.178 4.178 4.429 -0.251 RESID 39 (F): C 178.233 178.233 174.880 3.353 RESID 39 (F): CA 61.503 61.503 60.257 1.246 RESID 39 (F): CB 39.058 39.058 41.121 -2.063 RESID 39 (F): H 8.337 8.337 7.829 0.508 RESID 40 (L): N 119.985 119.985 116.068 3.917 RESID 40 (L): HA 3.966 3.966 4.036 -0.070 RESID 40 (L): C 179.279 179.279 176.726 2.553 RESID 40 (L): CA 57.872 57.872 56.053 1.819 RESID 40 (L): CB 42.387 42.387 41.283 1.104 RESID 40 (L): H 8.603 8.603 7.514 1.089 RESID 41 (L): N 118.649 118.649 119.466 -0.817 RESID 41 (L): HA 4.044 4.044 4.368 -0.324 RESID 41 (L): C 178.670 178.670 178.612 0.058 RESID 41 (L): CA 57.683 57.683 56.227 1.456 RESID 41 (L): CB 41.931 41.931 42.389 -0.458 RESID 41 (L): H 8.486 8.486 7.416 1.070 RESID 42 (G): N 105.262 105.262 107.914 -2.652 RESID 42 (G): C 174.814 174.814 175.023 -0.209 RESID 42 (G): CA 46.405 46.405 47.493 -1.089 RESID 42 (G): H 8.289 8.289 8.528 -0.239 RESID 43 (T): N 111.955 111.955 111.789 0.166 RESID 43 (T): HA 4.243 4.243 4.384 -0.141 RESID 43 (T): C 175.888 175.888 175.860 0.028 RESID 43 (T): CA 63.505 63.505 63.426 0.079 RESID 43 (T): CB 69.598 69.598 69.353 0.245 RESID 43 (T): H 7.891 7.891 7.538 0.353 RESID 44 (T): N 111.997 111.997 119.712 -7.715 RESID 44 (T): HA 4.320 4.320 3.964 0.356 RESID 44 (T): C 175.543 175.543 176.775 -1.232 RESID 44 (T): CA 63.009 63.009 65.960 -2.951 RESID 44 (T): CB 69.881 69.881 68.279 1.602 RESID 44 (T): H 7.740 7.740 7.859 -0.119 RESID 45 (G): N 109.564 109.564 109.637 -0.073 RESID 45 (G): C 174.928 174.928 174.609 0.319 RESID 45 (G): CA 46.420 46.420 46.502 -0.082 RESID 45 (G): H 8.243 8.243 8.711 -0.468 RESID 46 (N): N 117.851 117.851 116.180 1.671 RESID 46 (N): HA 4.717 4.717 4.855 -0.138 RESID 46 (N): C 176.127 176.127 175.536 0.591 RESID 46 (N): CA 54.614 54.614 52.634 1.980 RESID 46 (N): CB 39.311 39.311 39.394 -0.083 RESID 46 (N): H 8.170 8.170 7.757 0.413 RESID 47 (G): N 108.287 108.287 108.791 -0.504 RESID 47 (G): C 174.612 174.612 175.165 -0.553 RESID 47 (G): CA 47.241 47.241 45.440 1.801 RESID 47 (G): H 8.663 8.663 8.178 0.485 RESID 48 (L): N 120.479 120.479 119.914 0.565 RESID 48 (L): HA 4.268 4.268 4.764 -0.496 RESID 48 (L): C 179.407 179.407 177.197 2.210 RESID 48 (L): CA 57.592 57.592 55.739 1.853 RESID 48 (L): CB 41.738 41.738 41.580 0.158 RESID 48 (L): H 8.149 8.149 8.080 0.069 RESID 49 (V): N 119.968 119.968 117.751 2.217 RESID 49 (V): HA 3.816 3.816 4.127 -0.311 RESID 49 (V): C 177.444 177.444 176.493 0.951 RESID 49 (V): CA 65.943 65.943 64.335 1.608 RESID 49 (V): CB 31.678 31.678 32.542 -0.864 RESID 49 (V): H 7.969 7.969 7.607 0.362 RESID 50 (L): N 119.329 119.329 114.815 4.514 RESID 50 (L): HA 4.012 4.012 4.849 -0.837 RESID 50 (L): C 178.085 178.085 176.595 1.490 RESID 50 (L): CA 57.917 57.917 55.437 2.480 RESID 50 (L): CB 41.706 41.706 43.123 -1.417 RESID 50 (L): H 7.814 7.814 7.563 0.251 RESID 51 (W): N 118.186 118.186 124.032 -5.846 RESID 51 (W): HA 4.489 4.489 4.776 -0.287 RESID 51 (W): C 177.377 177.377 178.099 -0.722 RESID 51 (W): CA 60.058 60.058 59.563 0.495 RESID 51 (W): CB 29.781 29.781 29.901 -0.120 RESID 51 (W): H 8.125 8.125 7.911 0.214 RESID 52 (T): N 113.180 113.180 115.584 -2.404 RESID 52 (T): HA 3.787 3.787 3.213 0.574 RESID 52 (T): C 176.309 176.309 176.321 -0.012 RESID 52 (T): CA 66.473 66.473 64.322 2.151 RESID 52 (T): CB 68.865 68.865 67.709 1.156 RESID 52 (T): H 8.079 8.079 8.206 -0.127 RESID 53 (V): N 119.953 119.953 119.736 0.217 RESID 53 (V): HA 3.648 3.648 3.707 -0.059 RESID 53 (V): C 177.252 177.252 176.930 0.322 RESID 53 (V): CA 66.086 66.086 65.729 0.357 RESID 53 (V): CB 31.704 31.704 31.886 -0.182 RESID 53 (V): H 7.913 7.913 7.857 0.056 RESID 54 (F): N 118.204 118.204 118.231 -0.027 RESID 54 (F): HA 4.247 4.247 4.436 -0.189 RESID 54 (F): C 177.144 177.144 175.831 1.313 RESID 54 (F): CA 60.454 60.454 58.798 1.656 RESID 54 (F): CB 39.116 39.116 38.616 0.500 RESID 54 (F): H 8.030 8.030 7.575 0.455 RESID 55 (R): N 117.725 117.725 117.875 -0.150 RESID 55 (R): HA 3.884 3.884 4.328 -0.444 RESID 55 (R): C 177.443 177.443 176.990 0.453 RESID 55 (R): CA 57.554 57.554 57.291 0.263 RESID 55 (R): CB 29.807 29.807 32.244 -2.437 RESID 55 (R): H 8.034 8.034 7.733 0.301 RESID 56 (K): N 118.622 118.622 120.179 -1.557 RESID 56 (K): HA 4.164 4.164 4.124 0.040 RESID 56 (K): C 177.418 177.418 177.542 -0.124 RESID 56 (K): CA 57.517 57.517 57.508 0.009 RESID 56 (K): CB 32.808 32.808 31.633 1.175 RESID 56 (K): H 7.804 7.804 7.775 0.029 RESID 57 (K): N 118.937 118.937 119.021 -0.084 RESID 57 (K): HA 4.258 4.258 3.962 0.296 RESID 57 (K): C 177.029 177.029 177.584 -0.555 RESID 57 (K): CA 56.610 56.610 57.449 -0.839 RESID 57 (K): CB 32.878 32.878 32.512 0.366 RESID 57 (K): H 7.974 7.974 7.850 0.124 RESID 58 (G): N 107.785 107.785 106.397 1.388 RESID 58 (G): C 173.543 173.543 174.330 -0.787 RESID 58 (G): CA 45.473 45.473 45.582 -0.109 RESID 58 (G): H 8.136 8.136 7.852 0.284 RESID 59 (H): N 117.024 117.024 119.245 -2.221 RESID 59 (H): HA 4.622 4.622 4.958 -0.336 RESID 59 (H): C 174.183 174.183 174.522 -0.339 RESID 59 (H): CA 55.281 55.281 54.891 0.390 RESID 59 (H): CB 29.081 29.081 31.218 -2.137 RESID 59 (H): H 8.163 8.163 7.679 0.484 RESID 60 (H): N 118.841 118.841 117.880 0.961 RESID 60 (H): HA 4.630 4.630 4.632 -0.002 RESID 60 (H): C 174.157 174.157 173.941 0.216 RESID 60 (H): CA 55.340 55.340 55.794 -0.453 RESID 60 (H): CB 29.104 29.104 30.099 -0.995 RESID 60 (H): H 8.507 8.507 7.876 0.631 RESID 61 (H): N 119.636 119.636 118.852 0.784 RESID 61 (H): HA 4.654 4.654 4.690 -0.036 RESID 61 (H): C 174.095 174.095 174.418 -0.323 RESID 61 (H): CA 55.329 55.329 55.627 -0.298 RESID 61 (H): CB 29.234 29.234 30.578 -1.344 RESID 61 (H): H 8.613 8.613 8.309 0.304 RESID 62 (H): N 120.286 120.286 117.688 2.598 RESID 62 (H): HA 4.660 4.660 4.573 0.087 RESID 62 (H): C 173.928 173.928 173.991 -0.063 RESID 62 (H): CA 55.356 55.356 55.821 -0.465 RESID 62 (H): CB 29.329 29.329 31.648 -2.319 RESID 62 (H): H 8.680 8.680 8.598 0.082 RESID 63 (H): N 120.408 120.408 119.625 0.783 RESID 63 (H): HA 4.649 4.649 4.749 -0.100 RESID 63 (H): C 173.437 173.437 174.490 -1.053 RESID 63 (H): CA 55.564 55.564 56.013 -0.449 RESID 63 (H): CB 29.483 29.483 29.783 -0.300 RESID 63 (H): H 8.541 8.541 8.978 -0.437 N HA C CA CB H RESID 3 (E): 1.882 0.234 -1.356 -0.709 -0.686 0.528 RESID 4 (G): 0.198 ----- 0.048 0.620 ----- -0.531 RESID 5 (G): 0.061 ----- -0.236 1.162 ----- 0.045 RESID 6 (D): -2.871 0.451 -1.559 -1.625 -1.975 0.005 RESID 7 (F): 6.635 0.541 0.127 -1.599 1.645 0.544 RESID 8 (D): -4.631 0.054 0.094 -0.422 -0.541 -0.306 RESID 9 (N): -1.109 0.287 -0.567 0.107 -0.234 -0.339 RESID 10 (Y): 2.379 0.407 -1.635 -2.005 2.189 0.389 RESID 11 (Y): 0.342 0.453 -1.648 -2.391 1.709 -1.098 RESID 12 (G): 2.709 ----- -0.540 -0.448 ----- -0.857 RESID 13 (A): -1.348 0.487 -2.098 -2.064 2.217 -0.638 RESID 14 (D): -4.684 0.351 -3.017 -2.991 -0.825 -0.038 RESID 15 (N): 1.676 0.242 -0.569 -1.665 0.585 -0.265 RESID 16 (Q): 3.138 -0.160 1.481 1.374 0.131 0.664 RESID 17 (S): 0.007 -0.306 1.326 1.810 -2.357 0.214 RESID 18 (E): -3.081 -0.146 -0.512 -0.445 0.756 -0.655 RESID 19 (C): -4.654 -0.012 -0.007 1.503 2.039 -0.391 RESID 20 (E): 3.285 0.049 0.873 -1.181 1.466 -0.517 RESID 21 (Y): 5.736 -0.829 1.239 1.687 -0.212 -0.294 RESID 22 (T): -2.626 0.191 -0.667 -0.051 0.414 -0.166 RESID 23 (D): -1.363 0.217 -0.917 -2.273 -1.637 -0.440 RESID 24 (W): 2.129 -0.113 0.125 0.976 -0.143 0.245 RESID 25 (K): 0.453 1.331 1.904 0.394 1.500 0.942 RESID 26 (S): -0.097 0.228 0.829 0.619 1.050 -0.151 RESID 27 (S): -1.279 0.136 0.208 -0.969 0.132 -0.100 RESID 28 (G): 4.951 ----- 0.754 0.612 ----- 0.137 RESID 29 (A): 0.427 0.194 1.310 0.510 2.174 0.244 RESID 30 (L): 3.179 -0.563 0.527 3.980 0.007 -0.159 RESID 31 (I): -4.347 -0.415 ----- 2.968 -0.128 0.053 RESID 32 (P): ----- -0.390 ----- 2.278 0.223 ----- RESID 33 (A): -1.439 -0.395 1.052 2.622 -2.012 0.290 RESID 34 (I): -0.279 -0.382 1.161 2.154 -2.074 0.797 RESID 35 (Y): -0.033 -0.134 1.086 0.574 -1.017 0.578 RESID 36 (M): 0.151 -0.261 0.829 -0.078 -1.364 0.274 RESID 37 (L): 1.015 -0.196 2.132 3.231 1.976 0.333 RESID 38 (V): 0.873 -0.589 1.818 3.490 -2.600 0.495 RESID 39 (F): -3.325 -0.251 3.353 1.246 -2.063 0.508 RESID 40 (L): 3.917 -0.070 2.553 1.819 1.104 1.089 RESID 41 (L): -0.817 -0.324 0.058 1.456 -0.458 1.070 RESID 42 (G): -2.652 ----- -0.209 -1.089 ----- -0.239 RESID 43 (T): 0.166 -0.141 0.028 0.079 0.245 0.353 RESID 44 (T): -7.715 0.356 -1.232 -2.951 1.602 -0.119 RESID 45 (G): -0.073 ----- 0.319 -0.082 ----- -0.468 RESID 46 (N): 1.671 -0.138 0.591 1.980 -0.083 0.413 RESID 47 (G): -0.504 ----- -0.553 1.801 ----- 0.485 RESID 48 (L): 0.565 -0.496 2.210 1.853 0.158 0.069 RESID 49 (V): 2.217 -0.311 0.951 1.608 -0.864 0.362 RESID 50 (L): 4.514 -0.837 1.490 2.480 -1.417 0.251 RESID 51 (W): -5.846 -0.287 -0.722 0.495 -0.120 0.214 RESID 52 (T): -2.404 0.574 -0.012 2.151 1.156 -0.127 RESID 53 (V): 0.217 -0.059 0.322 0.357 -0.182 0.056 RESID 54 (F): -0.027 -0.189 1.313 1.656 0.500 0.455 RESID 55 (R): -0.150 -0.444 0.453 0.263 -2.437 0.301 RESID 56 (K): -1.557 0.040 -0.124 0.009 1.175 0.029 RESID 57 (K): -0.084 0.296 -0.555 -0.839 0.366 0.124 RESID 58 (G): 1.388 ----- -0.787 -0.109 ----- 0.284 RESID 59 (H): -2.221 -0.336 -0.339 0.390 -2.137 0.484 RESID 60 (H): 0.961 -0.002 0.216 -0.453 -0.995 0.631 RESID 61 (H): 0.784 -0.036 -0.323 -0.298 -1.344 0.304 RESID 62 (H): 2.598 0.087 -0.063 -0.465 -2.319 0.082 RESID 63 (H): 0.783 -0.100 -1.053 -0.449 -0.300 -0.437 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 61 Average Difference: -0.024 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 67 Average Difference: 0.006 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 60 Average Difference: -0.191 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 62 Average Difference: -0.396 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 54 Average Difference: 0.080 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 61 Average Difference: -0.104 +/- 0.453 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.545 1.887 RESID 2 (E): HA 4.409 4.409 4.558 -0.149 RESID 2 (E): C 175.510 175.510 175.620 -0.110 RESID 2 (E): CA 56.216 56.216 56.251 -0.035 RESID 2 (E): CB 29.538 29.538 29.539 -0.001 RESID 2 (E): H 8.824 8.824 8.362 0.462 RESID 3 (E): N 121.813 121.813 120.048 1.765 RESID 3 (E): HA 4.378 4.378 4.249 0.129 RESID 3 (E): C 176.299 176.299 177.513 -1.214 RESID 3 (E): CA 56.292 56.292 56.518 -0.226 RESID 3 (E): CB 29.452 29.452 30.409 -0.957 RESID 3 (E): H 8.546 8.546 7.901 0.645 RESID 4 (G): N 109.619 109.619 110.972 -1.353 RESID 4 (G): C 174.449 174.449 174.324 0.125 RESID 4 (G): CA 45.530 45.530 45.211 0.319 RESID 4 (G): H 8.463 8.463 8.539 -0.076 RESID 5 (G): N 108.241 108.241 108.897 -0.656 RESID 5 (G): C 173.965 173.965 173.723 0.242 RESID 5 (G): CA 45.452 45.452 45.038 0.414 RESID 5 (G): H 8.220 8.220 7.765 0.455 RESID 6 (D): N 119.184 119.184 125.601 -6.417 RESID 6 (D): HA 4.598 4.598 4.399 0.199 RESID 6 (D): C 175.801 175.801 176.983 -1.182 RESID 6 (D): CA 53.912 53.912 55.100 -1.188 RESID 6 (D): CB 39.335 39.335 40.611 -1.276 RESID 6 (D): H 8.329 8.329 8.828 -0.499 RESID 7 (F): N 119.589 119.589 118.954 0.635 RESID 7 (F): HA 4.480 4.480 4.269 0.211 RESID 7 (F): C 175.881 175.881 175.810 0.071 RESID 7 (F): CA 58.821 58.821 59.228 -0.407 RESID 7 (F): CB 39.082 39.082 39.532 -0.450 RESID 7 (F): H 8.342 8.342 7.714 0.628 RESID 8 (D): N 118.430 118.430 119.042 -0.612 RESID 8 (D): HA 4.456 4.456 4.467 -0.011 RESID 8 (D): C 175.642 175.642 175.557 0.085 RESID 8 (D): CA 54.603 54.603 56.108 -1.505 RESID 8 (D): CB 38.584 38.584 40.907 -2.324 RESID 8 (D): H 8.223 8.223 7.823 0.400 RESID 9 (N): N 117.097 117.097 121.403 -4.306 RESID 9 (N): HA 4.559 4.559 4.699 -0.140 RESID 9 (N): C 175.264 175.264 175.814 -0.550 RESID 9 (N): CA 53.844 53.844 53.900 -0.056 RESID 9 (N): CB 38.715 38.715 39.624 -0.909 RESID 9 (N): H 8.069 8.069 8.469 -0.400 RESID 10 (Y): N 119.007 119.007 119.872 -0.865 RESID 10 (Y): HA 4.349 4.349 4.565 -0.216 RESID 10 (Y): C 175.387 175.387 177.268 -1.881 RESID 10 (Y): CA 59.194 59.194 59.646 -0.452 RESID 10 (Y): CB 38.828 38.828 39.608 -0.780 RESID 10 (Y): H 7.901 7.901 8.565 -0.664 RESID 11 (Y): N 117.992 117.992 117.363 0.629 RESID 11 (Y): HA 4.443 4.443 4.125 0.318 RESID 11 (Y): C 175.765 175.765 176.699 -0.934 RESID 11 (Y): CA 58.372 58.372 60.020 -1.648 RESID 11 (Y): CB 38.794 38.794 37.558 1.236 RESID 11 (Y): H 7.885 7.885 8.563 -0.678 RESID 12 (G): N 108.601 108.601 108.004 0.597 RESID 12 (G): C 173.934 173.934 173.259 0.675 RESID 12 (G): CA 45.489 45.489 45.370 0.119 RESID 12 (G): H 7.861 7.861 8.554 -0.693 RESID 13 (A): N 122.926 122.926 124.936 -2.010 RESID 13 (A): HA 4.279 4.279 4.427 -0.148 RESID 13 (A): C 177.457 177.457 177.620 -0.163 RESID 13 (A): CA 52.782 52.782 52.797 -0.015 RESID 13 (A): CB 19.447 19.447 19.699 -0.252 RESID 13 (A): H 7.985 7.985 7.758 0.228 RESID 14 (D): N 117.380 117.380 120.738 -3.358 RESID 14 (D): HA 4.640 4.640 4.300 0.340 RESID 14 (D): C 175.428 175.428 177.605 -2.177 RESID 14 (D): CA 53.672 53.672 56.933 -3.261 RESID 14 (D): CB 39.365 39.365 40.666 -1.301 RESID 14 (D): H 8.330 8.330 8.475 -0.145 RESID 15 (N): N 118.465 118.465 116.841 1.624 RESID 15 (N): HA 4.639 4.639 4.538 0.101 RESID 15 (N): C 175.467 175.467 176.372 -0.905 RESID 15 (N): CA 53.657 53.657 55.400 -1.742 RESID 15 (N): CB 38.968 38.968 38.618 0.350 RESID 15 (N): H 8.207 8.207 8.599 -0.392 RESID 16 (Q): N 119.741 119.741 117.336 2.405 RESID 16 (Q): HA 4.315 4.315 4.480 -0.165 RESID 16 (Q): C 176.350 176.350 174.878 1.472 RESID 16 (Q): CA 56.640 56.640 55.941 0.699 RESID 16 (Q): CB 29.096 29.096 28.056 1.040 RESID 16 (Q): H 8.292 8.292 8.011 0.281 RESID 17 (S): N 115.772 115.772 115.214 0.558 RESID 17 (S): HA 4.390 4.390 4.614 -0.224 RESID 17 (S): C 174.799 174.799 173.224 1.575 RESID 17 (S): CA 59.165 59.165 56.471 2.694 RESID 17 (S): CB 63.651 63.651 64.507 -0.856 RESID 17 (S): H 8.224 8.224 7.413 0.811 RESID 18 (E): N 121.211 121.211 122.019 -0.808 RESID 18 (E): HA 4.318 4.318 4.179 0.139 RESID 18 (E): C 176.201 176.201 175.445 0.756 RESID 18 (E): CA 56.725 56.725 57.591 -0.866 RESID 18 (E): CB 28.965 28.965 28.331 0.634 RESID 18 (E): H 8.285 8.285 8.623 -0.338 RESID 19 (C): N 118.653 118.653 121.242 -2.589 RESID 19 (C): HA 4.423 4.423 4.731 -0.308 RESID 19 (C): C 174.698 174.698 174.312 0.386 RESID 19 (C): CA 59.075 59.075 58.482 0.593 RESID 19 (C): CB 27.850 27.850 28.829 -0.979 RESID 19 (C): H 8.202 8.202 8.518 -0.316 RESID 20 (E): N 121.851 121.851 118.236 3.615 RESID 20 (E): HA 4.265 4.265 4.451 -0.186 RESID 20 (E): C 176.100 176.100 176.372 -0.272 RESID 20 (E): CA 56.822 56.822 56.671 0.151 RESID 20 (E): CB 28.976 28.976 29.833 -0.857 RESID 20 (E): H 8.349 8.349 8.314 0.035 RESID 21 (Y): N 118.491 118.491 121.557 -3.066 RESID 21 (Y): HA 4.418 4.418 4.747 -0.329 RESID 21 (Y): C 175.881 175.881 177.746 -1.865 RESID 21 (Y): CA 58.731 58.731 60.971 -2.240 RESID 21 (Y): CB 38.626 38.626 37.340 1.286 RESID 21 (Y): H 7.974 7.974 8.353 -0.379 RESID 22 (T): N 112.161 112.161 113.098 -0.937 RESID 22 (T): HA 4.105 4.105 3.764 0.341 RESID 22 (T): C 174.666 174.666 175.166 -0.500 RESID 22 (T): CA 63.190 63.190 65.246 -2.056 RESID 22 (T): CB 69.306 69.306 67.922 1.384 RESID 22 (T): H 7.747 7.747 8.161 -0.414 RESID 23 (D): N 120.529 120.529 119.470 1.059 RESID 23 (D): HA 4.654 4.654 4.414 0.240 RESID 23 (D): C 176.119 176.119 176.779 -0.660 RESID 23 (D): CA 53.903 53.903 56.244 -2.341 RESID 23 (D): CB 39.138 39.138 41.035 -1.897 RESID 23 (D): H 8.114 8.114 8.367 -0.253 RESID 24 (W): N 121.466 121.466 116.460 5.006 RESID 24 (W): HA 4.476 4.476 4.666 -0.190 RESID 24 (W): C 176.578 176.578 176.205 0.373 RESID 24 (W): CA 58.311 58.311 57.343 0.968 RESID 24 (W): CB 29.186 29.186 29.799 -0.613 RESID 24 (W): H 8.034 8.034 7.458 0.576 RESID 25 (K): N 119.430 119.430 121.763 -2.333 RESID 25 (K): HA 4.045 4.045 3.305 0.740 RESID 25 (K): C 176.798 176.798 175.547 1.251 RESID 25 (K): CA 57.761 57.761 56.333 1.428 RESID 25 (K): CB 32.409 32.409 31.960 0.449 RESID 25 (K): H 7.880 7.880 6.592 1.288 RESID 26 (S): N 113.780 113.780 117.404 -3.624 RESID 26 (S): HA 4.461 4.461 4.644 -0.183 RESID 26 (S): C 174.957 174.957 174.641 0.316 RESID 26 (S): CA 58.760 58.760 57.491 1.269 RESID 26 (S): CB 63.889 63.889 62.363 1.526 RESID 26 (S): H 7.893 7.893 8.549 -0.656 RESID 27 (S): N 116.730 116.730 120.661 -3.931 RESID 27 (S): HA 4.328 4.328 4.203 0.125 RESID 27 (S): C 175.563 175.563 175.708 -0.145 RESID 27 (S): CA 59.856 59.856 60.700 -0.844 RESID 27 (S): CB 63.819 63.819 63.463 0.356 RESID 27 (S): H 8.137 8.137 7.933 0.204 RESID 28 (G): N 110.734 110.734 107.089 3.645 RESID 28 (G): C 174.314 174.314 173.481 0.833 RESID 28 (G): CA 46.125 46.125 44.745 1.380 RESID 28 (G): H 8.477 8.477 8.271 0.206 RESID 29 (A): N 121.690 121.690 122.330 -0.640 RESID 29 (A): HA 4.289 4.289 4.194 0.095 RESID 29 (A): C 177.330 177.330 176.314 1.016 RESID 29 (A): CA 53.174 53.174 52.722 0.452 RESID 29 (A): CB 19.884 19.884 16.866 3.018 RESID 29 (A): H 8.189 8.189 8.049 0.140 RESID 30 (L): N 117.292 117.292 113.797 3.495 RESID 30 (L): HA 4.079 4.079 4.647 -0.568 RESID 30 (L): C 177.377 177.377 177.289 0.088 RESID 30 (L): CA 58.234 58.234 53.745 4.489 RESID 30 (L): CB 42.414 42.414 42.826 -0.412 RESID 30 (L): H 7.873 7.873 7.878 -0.005 RESID 31 (I): N 116.517 116.517 121.325 -4.808 RESID 31 (I): HA 3.883 3.883 4.246 -0.363 RESID 31 (I): CA 66.266 66.266 63.107 3.159 RESID 31 (I): CB 34.756 34.756 35.104 -0.348 RESID 31 (I): H 8.262 8.262 8.268 -0.006 RESID 32 (P): HA 4.212 4.212 4.589 -0.377 RESID 32 (P): CA 65.993 65.993 63.155 2.838 RESID 32 (P): CB 30.992 30.992 30.342 0.650 RESID 33 (A): N 118.208 118.208 121.884 -3.676 RESID 33 (A): HA 4.066 4.066 4.473 -0.407 RESID 33 (A): C 178.814 178.814 178.868 -0.054 RESID 33 (A): CA 55.689 55.689 52.830 2.859 RESID 33 (A): CB 18.379 18.379 19.995 -1.616 RESID 33 (A): H 7.613 7.613 7.552 0.061 RESID 34 (I): N 117.730 117.730 118.744 -1.014 RESID 34 (I): HA 3.665 3.665 3.861 -0.196 RESID 34 (I): C 177.826 177.826 177.054 0.772 RESID 34 (I): CA 65.154 65.154 63.553 1.601 RESID 34 (I): CB 37.283 37.283 36.925 0.358 RESID 34 (I): H 8.259 8.259 7.527 0.732 RESID 35 (Y): N 118.693 118.693 119.792 -1.099 RESID 35 (Y): HA 4.093 4.093 4.271 -0.178 RESID 35 (Y): C 177.885 177.885 176.831 1.054 RESID 35 (Y): CA 61.638 61.638 60.559 1.079 RESID 35 (Y): CB 37.924 37.924 39.070 -1.146 RESID 35 (Y): H 8.347 8.347 7.648 0.699 RESID 36 (M): N 117.356 117.356 118.638 -1.282 RESID 36 (M): HA 4.220 4.220 4.391 -0.171 RESID 36 (M): C 177.903 177.903 177.786 0.117 RESID 36 (M): CA 58.653 58.653 58.103 0.550 RESID 36 (M): CB 32.172 32.172 33.463 -1.291 RESID 36 (M): H 8.252 8.252 7.706 0.546 RESID 37 (L): N 119.978 119.978 120.280 -0.302 RESID 37 (L): HA 4.028 4.028 4.189 -0.161 RESID 37 (L): C 178.393 178.393 176.579 1.814 RESID 37 (L): CA 58.642 58.642 56.053 2.589 RESID 37 (L): CB 41.989 41.989 40.198 1.791 RESID 37 (L): H 8.301 8.301 8.533 -0.232 RESID 38 (V): N 117.991 117.991 116.840 1.151 RESID 38 (V): HA 3.502 3.502 4.152 -0.650 RESID 38 (V): C 177.962 177.962 176.065 1.897 RESID 38 (V): CA 67.155 67.155 63.730 3.425 RESID 38 (V): CB 31.415 31.415 34.380 -2.965 RESID 38 (V): H 8.414 8.414 8.262 0.152 RESID 39 (F): N 119.830 119.830 122.731 -2.901 RESID 39 (F): HA 4.178 4.178 4.305 -0.127 RESID 39 (F): C 178.233 178.233 175.895 2.338 RESID 39 (F): CA 61.503 61.503 61.596 -0.094 RESID 39 (F): CB 39.058 39.058 40.998 -1.940 RESID 39 (F): H 8.337 8.337 7.780 0.557 RESID 40 (L): N 119.985 119.985 112.557 7.428 RESID 40 (L): HA 3.966 3.966 4.397 -0.431 RESID 40 (L): C 179.279 179.279 176.378 2.901 RESID 40 (L): CA 57.872 57.872 55.649 2.223 RESID 40 (L): CB 42.387 42.387 42.335 0.052 RESID 40 (L): H 8.603 8.603 7.368 1.235 RESID 41 (L): N 118.649 118.649 117.141 1.508 RESID 41 (L): HA 4.044 4.044 4.452 -0.408 RESID 41 (L): C 178.670 178.670 176.593 2.077 RESID 41 (L): CA 57.683 57.683 54.827 2.856 RESID 41 (L): CB 41.931 41.931 42.733 -0.802 RESID 41 (L): H 8.486 8.486 7.691 0.795 RESID 42 (G): N 105.262 105.262 105.694 -0.432 RESID 42 (G): C 174.814 174.814 174.523 0.291 RESID 42 (G): CA 46.405 46.405 45.838 0.567 RESID 42 (G): H 8.289 8.289 7.708 0.581 RESID 43 (T): N 111.955 111.955 114.957 -3.002 RESID 43 (T): HA 4.243 4.243 4.332 -0.089 RESID 43 (T): C 175.888 175.888 175.077 0.811 RESID 43 (T): CA 63.505 63.505 63.209 0.297 RESID 43 (T): CB 69.598 69.598 69.612 -0.014 RESID 43 (T): H 7.891 7.891 7.511 0.380 RESID 44 (T): N 111.997 111.997 117.688 -5.691 RESID 44 (T): HA 4.320 4.320 4.055 0.265 RESID 44 (T): C 175.543 175.543 175.662 -0.119 RESID 44 (T): CA 63.009 63.009 65.375 -2.366 RESID 44 (T): CB 69.881 69.881 68.581 1.300 RESID 44 (T): H 7.740 7.740 7.332 0.408 RESID 45 (G): N 109.564 109.564 107.970 1.594 RESID 45 (G): C 174.928 174.928 174.957 -0.029 RESID 45 (G): CA 46.420 46.420 46.650 -0.230 RESID 45 (G): H 8.243 8.243 8.454 -0.211 RESID 46 (N): N 117.851 117.851 116.269 1.582 RESID 46 (N): HA 4.717 4.717 4.780 -0.063 RESID 46 (N): C 176.127 176.127 176.047 0.080 RESID 46 (N): CA 54.614 54.614 52.890 1.724 RESID 46 (N): CB 39.311 39.311 39.672 -0.360 RESID 46 (N): H 8.170 8.170 7.560 0.610 RESID 47 (G): N 108.287 108.287 108.848 -0.561 RESID 47 (G): C 174.612 174.612 174.858 -0.246 RESID 47 (G): CA 47.241 47.241 45.718 1.523 RESID 47 (G): H 8.663 8.663 8.153 0.510 RESID 48 (L): N 120.479 120.479 119.039 1.440 RESID 48 (L): HA 4.268 4.268 4.718 -0.451 RESID 48 (L): C 179.407 179.407 176.878 2.529 RESID 48 (L): CA 57.592 57.592 55.344 2.248 RESID 48 (L): CB 41.738 41.738 41.813 -0.075 RESID 48 (L): H 8.149 8.149 7.731 0.418 RESID 49 (V): N 119.968 119.968 118.473 1.495 RESID 49 (V): HA 3.816 3.816 3.960 -0.144 RESID 49 (V): C 177.444 177.444 176.653 0.791 RESID 49 (V): CA 65.943 65.943 65.132 0.812 RESID 49 (V): CB 31.678 31.678 32.303 -0.625 RESID 49 (V): H 7.969 7.969 7.493 0.476 RESID 50 (L): N 119.329 119.329 114.387 4.942 RESID 50 (L): HA 4.012 4.012 4.803 -0.791 RESID 50 (L): C 178.085 178.085 177.852 0.233 RESID 50 (L): CA 57.917 57.917 55.786 2.131 RESID 50 (L): CB 41.706 41.706 41.926 -0.220 RESID 50 (L): H 7.814 7.814 7.468 0.346 RESID 51 (W): N 118.186 118.186 123.558 -5.372 RESID 51 (W): HA 4.489 4.489 4.334 0.155 RESID 51 (W): C 177.377 177.377 177.794 -0.417 RESID 51 (W): CA 60.058 60.058 61.897 -1.839 RESID 51 (W): CB 29.781 29.781 29.105 0.676 RESID 51 (W): H 8.125 8.125 7.802 0.323 RESID 52 (T): N 113.180 113.180 112.718 0.462 RESID 52 (T): HA 3.787 3.787 2.882 0.905 RESID 52 (T): C 176.309 176.309 176.270 0.039 RESID 52 (T): CA 66.473 66.473 65.228 1.245 RESID 52 (T): CB 68.865 68.865 67.836 1.029 RESID 52 (T): H 8.079 8.079 8.193 -0.114 RESID 53 (V): N 119.953 119.953 121.271 -1.318 RESID 53 (V): HA 3.648 3.648 3.535 0.113 RESID 53 (V): C 177.252 177.252 177.599 -0.347 RESID 53 (V): CA 66.086 66.086 66.943 -0.857 RESID 53 (V): CB 31.704 31.704 31.513 0.191 RESID 53 (V): H 7.913 7.913 7.583 0.330 RESID 54 (F): N 118.204 118.204 118.602 -0.398 RESID 54 (F): HA 4.247 4.247 4.094 0.153 RESID 54 (F): C 177.144 177.144 176.899 0.245 RESID 54 (F): CA 60.454 60.454 61.538 -1.084 RESID 54 (F): CB 39.116 39.116 38.963 0.153 RESID 54 (F): H 8.030 8.030 8.359 -0.329 RESID 55 (R): N 117.725 117.725 118.584 -0.859 RESID 55 (R): HA 3.884 3.884 4.070 -0.186 RESID 55 (R): C 177.443 177.443 177.285 0.158 RESID 55 (R): CA 57.554 57.554 57.958 -0.404 RESID 55 (R): CB 29.807 29.807 30.376 -0.569 RESID 55 (R): H 8.034 8.034 7.651 0.383 RESID 56 (K): N 118.622 118.622 117.374 1.248 RESID 56 (K): HA 4.164 4.164 4.018 0.146 RESID 56 (K): C 177.418 177.418 179.096 -1.678 RESID 56 (K): CA 57.517 57.517 58.256 -0.739 RESID 56 (K): CB 32.808 32.808 32.193 0.615 RESID 56 (K): H 7.804 7.804 8.139 -0.335 RESID 57 (K): N 118.937 118.937 120.116 -1.179 RESID 57 (K): HA 4.258 4.258 4.160 0.098 RESID 57 (K): C 177.029 177.029 176.821 0.208 RESID 57 (K): CA 56.610 56.610 56.092 0.518 RESID 57 (K): CB 32.878 32.878 30.746 2.132 RESID 57 (K): H 7.974 7.974 8.244 -0.270 RESID 58 (G): N 107.785 107.785 109.375 -1.590 RESID 58 (G): C 173.543 173.543 174.579 -1.036 RESID 58 (G): CA 45.473 45.473 45.022 0.452 RESID 58 (G): H 8.136 8.136 8.498 -0.362 RESID 59 (H): N 117.024 117.024 118.989 -1.965 RESID 59 (H): HA 4.622 4.622 4.705 -0.083 RESID 59 (H): C 174.183 174.183 174.734 -0.551 RESID 59 (H): CA 55.281 55.281 56.520 -1.239 RESID 59 (H): CB 29.081 29.081 31.190 -2.109 RESID 59 (H): H 8.163 8.163 7.863 0.300 RESID 60 (H): N 118.841 118.841 116.085 2.756 RESID 60 (H): HA 4.630 4.630 4.761 -0.131 RESID 60 (H): C 174.157 174.157 175.116 -0.959 RESID 60 (H): CA 55.340 55.340 56.032 -0.692 RESID 60 (H): CB 29.104 29.104 31.628 -2.524 RESID 60 (H): H 8.507 8.507 8.119 0.388 RESID 61 (H): N 119.636 119.636 123.700 -4.064 RESID 61 (H): HA 4.654 4.654 4.409 0.245 RESID 61 (H): C 174.095 174.095 174.978 -0.883 RESID 61 (H): CA 55.329 55.329 57.668 -2.339 RESID 61 (H): CB 29.234 29.234 30.442 -1.208 RESID 61 (H): H 8.613 8.613 8.785 -0.172 RESID 62 (H): N 120.286 120.286 117.224 3.062 RESID 62 (H): HA 4.660 4.660 4.628 0.032 RESID 62 (H): C 173.928 173.928 173.626 0.302 RESID 62 (H): CA 55.356 55.356 56.896 -1.540 RESID 62 (H): CB 29.329 29.329 28.936 0.393 RESID 62 (H): H 8.680 8.680 8.138 0.542 RESID 63 (H): N 120.408 120.408 124.311 -3.903 RESID 63 (H): HA 4.649 4.649 4.275 0.374 RESID 63 (H): C 173.437 173.437 173.975 -0.538 RESID 63 (H): CA 55.564 55.564 56.103 -0.539 RESID 63 (H): CB 29.483 29.483 29.015 0.468 RESID 63 (H): H 8.541 8.541 8.448 0.093 N HA C CA CB H RESID 3 (E): 1.765 0.129 -1.214 -0.226 -0.957 0.645 RESID 4 (G): -1.353 ----- 0.125 0.319 ----- -0.076 RESID 5 (G): -0.656 ----- 0.242 0.414 ----- 0.455 RESID 6 (D): -6.417 0.199 -1.182 -1.188 -1.276 -0.499 RESID 7 (F): 0.635 0.211 0.071 -0.407 -0.450 0.628 RESID 8 (D): -0.612 -0.011 0.085 -1.505 -2.324 0.400 RESID 9 (N): -4.306 -0.140 -0.550 -0.056 -0.909 -0.400 RESID 10 (Y): -0.865 -0.216 -1.881 -0.452 -0.780 -0.664 RESID 11 (Y): 0.629 0.318 -0.934 -1.648 1.236 -0.678 RESID 12 (G): 0.597 ----- 0.675 0.119 ----- -0.693 RESID 13 (A): -2.010 -0.148 -0.163 -0.015 -0.252 0.228 RESID 14 (D): -3.358 0.340 -2.177 -3.261 -1.301 -0.145 RESID 15 (N): 1.624 0.101 -0.905 -1.742 0.350 -0.392 RESID 16 (Q): 2.405 -0.165 1.472 0.699 1.040 0.281 RESID 17 (S): 0.558 -0.224 1.575 2.694 -0.856 0.811 RESID 18 (E): -0.808 0.139 0.756 -0.866 0.634 -0.338 RESID 19 (C): -2.589 -0.308 0.386 0.593 -0.979 -0.316 RESID 20 (E): 3.615 -0.186 -0.272 0.151 -0.857 0.035 RESID 21 (Y): -3.066 -0.329 -1.865 -2.240 1.286 -0.379 RESID 22 (T): -0.937 0.341 -0.500 -2.056 1.384 -0.414 RESID 23 (D): 1.059 0.240 -0.660 -2.341 -1.897 -0.253 RESID 24 (W): 5.006 -0.190 0.373 0.968 -0.613 0.576 RESID 25 (K): -2.333 0.740 1.251 1.428 0.449 1.288 RESID 26 (S): -3.624 -0.183 0.316 1.269 1.526 -0.656 RESID 27 (S): -3.931 0.125 -0.145 -0.844 0.356 0.204 RESID 28 (G): 3.645 ----- 0.833 1.380 ----- 0.206 RESID 29 (A): -0.640 0.095 1.016 0.452 3.018 0.140 RESID 30 (L): 3.495 -0.568 0.088 4.489 -0.412 -0.005 RESID 31 (I): -4.808 -0.363 ----- 3.159 -0.348 -0.006 RESID 32 (P): ----- -0.377 ----- 2.838 0.650 ----- RESID 33 (A): -3.676 -0.407 -0.054 2.859 -1.616 0.061 RESID 34 (I): -1.014 -0.196 0.772 1.601 0.358 0.732 RESID 35 (Y): -1.099 -0.178 1.054 1.079 -1.146 0.699 RESID 36 (M): -1.282 -0.171 0.117 0.550 -1.291 0.546 RESID 37 (L): -0.302 -0.161 1.814 2.589 1.791 -0.232 RESID 38 (V): 1.151 -0.650 1.897 3.425 -2.965 0.152 RESID 39 (F): -2.901 -0.127 2.338 -0.094 -1.940 0.557 RESID 40 (L): 7.428 -0.431 2.901 2.223 0.052 1.235 RESID 41 (L): 1.508 -0.408 2.077 2.856 -0.802 0.795 RESID 42 (G): -0.432 ----- 0.291 0.567 ----- 0.581 RESID 43 (T): -3.002 -0.089 0.811 0.297 -0.014 0.380 RESID 44 (T): -5.691 0.265 -0.119 -2.366 1.300 0.408 RESID 45 (G): 1.594 ----- -0.029 -0.230 ----- -0.211 RESID 46 (N): 1.582 -0.063 0.080 1.724 -0.360 0.610 RESID 47 (G): -0.561 ----- -0.246 1.523 ----- 0.510 RESID 48 (L): 1.440 -0.451 2.529 2.248 -0.075 0.418 RESID 49 (V): 1.495 -0.144 0.791 0.812 -0.625 0.476 RESID 50 (L): 4.942 -0.791 0.233 2.131 -0.220 0.346 RESID 51 (W): -5.372 0.155 -0.417 -1.839 0.676 0.323 RESID 52 (T): 0.462 0.905 0.039 1.245 1.029 -0.114 RESID 53 (V): -1.318 0.113 -0.347 -0.857 0.191 0.330 RESID 54 (F): -0.398 0.153 0.245 -1.084 0.153 -0.329 RESID 55 (R): -0.859 -0.186 0.158 -0.404 -0.569 0.383 RESID 56 (K): 1.248 0.146 -1.678 -0.739 0.615 -0.335 RESID 57 (K): -1.179 0.098 0.208 0.518 2.132 -0.270 RESID 58 (G): -1.590 ----- -1.036 0.452 ----- -0.362 RESID 59 (H): -1.965 -0.083 -0.551 -1.239 -2.109 0.300 RESID 60 (H): 2.756 -0.131 -0.959 -0.692 -2.524 0.388 RESID 61 (H): -4.064 0.245 -0.883 -2.339 -1.208 -0.172 RESID 62 (H): 3.062 0.032 0.302 -1.540 0.393 0.542 RESID 63 (H): -3.903 0.374 -0.538 -0.539 0.468 0.093 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 61 Average Difference: 0.448 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 67 Average Difference: 0.055 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 60 Average Difference: -0.142 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 62 Average Difference: -0.271 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 54 Average Difference: 0.196 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 61 Average Difference: -0.152 +/- 0.464 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.632 0.800 RESID 2 (E): HA 4.409 4.409 4.485 -0.076 RESID 2 (E): C 175.510 175.510 176.218 -0.708 RESID 2 (E): CA 56.216 56.216 55.771 0.445 RESID 2 (E): CB 29.538 29.538 29.333 0.205 RESID 2 (E): H 8.824 8.824 8.299 0.525 RESID 3 (E): N 121.813 121.813 122.435 -0.622 RESID 3 (E): HA 4.378 4.378 4.154 0.224 RESID 3 (E): C 176.299 176.299 177.260 -0.961 RESID 3 (E): CA 56.292 56.292 57.441 -1.149 RESID 3 (E): CB 29.452 29.452 29.846 -0.394 RESID 3 (E): H 8.546 8.546 7.984 0.562 RESID 4 (G): N 109.619 109.619 108.270 1.349 RESID 4 (G): C 174.449 174.449 173.836 0.613 RESID 4 (G): CA 45.530 45.530 45.023 0.507 RESID 4 (G): H 8.463 8.463 8.650 -0.187 RESID 5 (G): N 108.241 108.241 109.695 -1.454 RESID 5 (G): C 173.965 173.965 175.575 -1.610 RESID 5 (G): CA 45.452 45.452 44.929 0.523 RESID 5 (G): H 8.220 8.220 7.997 0.223 RESID 6 (D): N 119.184 119.184 122.915 -3.731 RESID 6 (D): HA 4.598 4.598 4.440 0.158 RESID 6 (D): C 175.801 175.801 176.581 -0.780 RESID 6 (D): CA 53.912 53.912 55.759 -1.847 RESID 6 (D): CB 39.335 39.335 40.986 -1.651 RESID 6 (D): H 8.329 8.329 8.654 -0.325 RESID 7 (F): N 119.589 119.589 110.862 8.727 RESID 7 (F): HA 4.480 4.480 4.662 -0.182 RESID 7 (F): C 175.881 175.881 174.477 1.404 RESID 7 (F): CA 58.821 58.821 56.099 2.723 RESID 7 (F): CB 39.082 39.082 38.164 0.918 RESID 7 (F): H 8.342 8.342 6.820 1.522 RESID 8 (D): N 118.430 118.430 124.427 -5.997 RESID 8 (D): HA 4.456 4.456 4.312 0.144 RESID 8 (D): C 175.642 175.642 175.621 0.021 RESID 8 (D): CA 54.603 54.603 55.538 -0.935 RESID 8 (D): CB 38.584 38.584 41.413 -2.829 RESID 8 (D): H 8.223 8.223 7.585 0.638 RESID 9 (N): N 117.097 117.097 122.919 -5.822 RESID 9 (N): HA 4.559 4.559 4.080 0.479 RESID 9 (N): C 175.264 175.264 174.944 0.320 RESID 9 (N): CA 53.844 53.844 52.617 1.227 RESID 9 (N): CB 38.715 38.715 38.184 0.531 RESID 9 (N): H 8.069 8.069 8.500 -0.431 RESID 10 (Y): N 119.007 119.007 117.191 1.816 RESID 10 (Y): HA 4.349 4.349 3.991 0.358 RESID 10 (Y): C 175.387 175.387 176.943 -1.556 RESID 10 (Y): CA 59.194 59.194 60.525 -1.331 RESID 10 (Y): CB 38.828 38.828 36.615 2.213 RESID 10 (Y): H 7.901 7.901 7.887 0.014 RESID 11 (Y): N 117.992 117.992 117.671 0.321 RESID 11 (Y): HA 4.443 4.443 3.996 0.447 RESID 11 (Y): C 175.765 175.765 177.933 -2.168 RESID 11 (Y): CA 58.372 58.372 60.902 -2.530 RESID 11 (Y): CB 38.794 38.794 37.076 1.718 RESID 11 (Y): H 7.885 7.885 9.043 -1.158 RESID 12 (G): N 108.601 108.601 107.126 1.475 RESID 12 (G): C 173.934 173.934 175.538 -1.604 RESID 12 (G): CA 45.489 45.489 46.580 -1.091 RESID 12 (G): H 7.861 7.861 8.637 -0.776 RESID 13 (A): N 122.926 122.926 124.440 -1.514 RESID 13 (A): HA 4.279 4.279 4.006 0.273 RESID 13 (A): C 177.457 177.457 179.373 -1.916 RESID 13 (A): CA 52.782 52.782 54.573 -1.791 RESID 13 (A): CB 19.447 19.447 18.527 0.920 RESID 13 (A): H 7.985 7.985 8.515 -0.530 RESID 14 (D): N 117.380 117.380 118.372 -0.992 RESID 14 (D): HA 4.640 4.640 4.304 0.336 RESID 14 (D): C 175.428 175.428 178.870 -3.442 RESID 14 (D): CA 53.672 53.672 57.278 -3.606 RESID 14 (D): CB 39.365 39.365 40.383 -1.018 RESID 14 (D): H 8.330 8.330 7.951 0.379 RESID 15 (N): N 118.465 118.465 117.790 0.675 RESID 15 (N): HA 4.639 4.639 4.589 0.050 RESID 15 (N): C 175.467 175.467 176.061 -0.594 RESID 15 (N): CA 53.657 53.657 55.322 -1.665 RESID 15 (N): CB 38.968 38.968 39.171 -0.203 RESID 15 (N): H 8.207 8.207 8.293 -0.086 RESID 16 (Q): N 119.741 119.741 118.456 1.285 RESID 16 (Q): HA 4.315 4.315 4.455 -0.140 RESID 16 (Q): C 176.350 176.350 174.575 1.775 RESID 16 (Q): CA 56.640 56.640 55.635 1.005 RESID 16 (Q): CB 29.096 29.096 28.388 0.708 RESID 16 (Q): H 8.292 8.292 7.867 0.425 RESID 17 (S): N 115.772 115.772 115.587 0.185 RESID 17 (S): HA 4.390 4.390 4.553 -0.163 RESID 17 (S): C 174.799 174.799 173.205 1.594 RESID 17 (S): CA 59.165 59.165 57.154 2.011 RESID 17 (S): CB 63.651 63.651 65.808 -2.157 RESID 17 (S): H 8.224 8.224 7.433 0.791 RESID 18 (E): N 121.211 121.211 120.764 0.447 RESID 18 (E): HA 4.318 4.318 4.262 0.056 RESID 18 (E): C 176.201 176.201 175.851 0.350 RESID 18 (E): CA 56.725 56.725 57.481 -0.756 RESID 18 (E): CB 28.965 28.965 28.792 0.173 RESID 18 (E): H 8.285 8.285 8.657 -0.372 RESID 19 (C): N 118.653 118.653 123.589 -4.936 RESID 19 (C): HA 4.423 4.423 4.554 -0.131 RESID 19 (C): C 174.698 174.698 174.902 -0.204 RESID 19 (C): CA 59.075 59.075 59.491 -0.416 RESID 19 (C): CB 27.850 27.850 29.621 -1.771 RESID 19 (C): H 8.202 8.202 8.765 -0.563 RESID 20 (E): N 121.851 121.851 119.827 2.024 RESID 20 (E): HA 4.265 4.265 4.470 -0.205 RESID 20 (E): C 176.100 176.100 174.479 1.621 RESID 20 (E): CA 56.822 56.822 56.152 0.670 RESID 20 (E): CB 28.976 28.976 30.004 -1.028 RESID 20 (E): H 8.349 8.349 8.696 -0.347 RESID 21 (Y): N 118.491 118.491 117.720 0.771 RESID 21 (Y): HA 4.418 4.418 5.189 -0.771 RESID 21 (Y): C 175.881 175.881 175.157 0.724 RESID 21 (Y): CA 58.731 58.731 58.406 0.325 RESID 21 (Y): CB 38.626 38.626 39.435 -0.809 RESID 21 (Y): H 7.974 7.974 8.243 -0.269 RESID 22 (T): N 112.161 112.161 111.698 0.463 RESID 22 (T): HA 4.105 4.105 4.476 -0.371 RESID 22 (T): C 174.666 174.666 175.063 -0.397 RESID 22 (T): CA 63.190 63.190 63.056 0.134 RESID 22 (T): CB 69.306 69.306 69.977 -0.671 RESID 22 (T): H 7.747 7.747 7.902 -0.155 RESID 23 (D): N 120.529 120.529 123.484 -2.955 RESID 23 (D): HA 4.654 4.654 4.672 -0.018 RESID 23 (D): C 176.119 176.119 176.233 -0.114 RESID 23 (D): CA 53.903 53.903 55.423 -1.520 RESID 23 (D): CB 39.138 39.138 40.652 -1.514 RESID 23 (D): H 8.114 8.114 8.794 -0.680 RESID 24 (W): N 121.466 121.466 117.081 4.385 RESID 24 (W): HA 4.476 4.476 4.761 -0.285 RESID 24 (W): C 176.578 176.578 175.071 1.507 RESID 24 (W): CA 58.311 58.311 55.029 3.282 RESID 24 (W): CB 29.186 29.186 28.929 0.257 RESID 24 (W): H 8.034 8.034 7.476 0.558 RESID 25 (K): N 119.430 119.430 123.310 -3.880 RESID 25 (K): HA 4.045 4.045 3.522 0.523 RESID 25 (K): C 176.798 176.798 176.392 0.406 RESID 25 (K): CA 57.761 57.761 56.922 0.839 RESID 25 (K): CB 32.409 32.409 32.855 -0.446 RESID 25 (K): H 7.880 7.880 7.456 0.424 RESID 26 (S): N 113.780 113.780 120.711 -6.931 RESID 26 (S): HA 4.461 4.461 4.413 0.048 RESID 26 (S): C 174.957 174.957 174.096 0.861 RESID 26 (S): CA 58.760 58.760 57.451 1.309 RESID 26 (S): CB 63.889 63.889 63.029 0.860 RESID 26 (S): H 7.893 7.893 7.743 0.150 RESID 27 (S): N 116.730 116.730 122.502 -5.772 RESID 27 (S): HA 4.328 4.328 4.256 0.072 RESID 27 (S): C 175.563 175.563 176.177 -0.614 RESID 27 (S): CA 59.856 59.856 59.548 0.308 RESID 27 (S): CB 63.819 63.819 63.071 0.748 RESID 27 (S): H 8.137 8.137 8.239 -0.102 RESID 28 (G): N 110.734 110.734 110.174 0.560 RESID 28 (G): C 174.314 174.314 174.331 -0.017 RESID 28 (G): CA 46.125 46.125 45.082 1.043 RESID 28 (G): H 8.477 8.477 8.470 0.008 RESID 29 (A): N 121.690 121.690 119.604 2.086 RESID 29 (A): HA 4.289 4.289 3.997 0.292 RESID 29 (A): C 177.330 177.330 176.362 0.968 RESID 29 (A): CA 53.174 53.174 52.580 0.594 RESID 29 (A): CB 19.884 19.884 17.758 2.127 RESID 29 (A): H 8.189 8.189 7.937 0.252 RESID 30 (L): N 117.292 117.292 113.170 4.122 RESID 30 (L): HA 4.079 4.079 4.563 -0.484 RESID 30 (L): C 177.377 177.377 176.736 0.641 RESID 30 (L): CA 58.234 58.234 54.719 3.515 RESID 30 (L): CB 42.414 42.414 42.220 0.194 RESID 30 (L): H 7.873 7.873 8.046 -0.173 RESID 31 (I): N 116.517 116.517 120.714 -4.197 RESID 31 (I): HA 3.883 3.883 4.178 -0.295 RESID 31 (I): CA 66.266 66.266 64.957 1.308 RESID 31 (I): CB 34.756 34.756 35.477 -0.721 RESID 31 (I): H 8.262 8.262 8.229 0.033 RESID 32 (P): HA 4.212 4.212 4.576 -0.364 RESID 32 (P): CA 65.993 65.993 63.709 2.284 RESID 32 (P): CB 30.992 30.992 30.926 0.066 RESID 33 (A): N 118.208 118.208 119.502 -1.294 RESID 33 (A): HA 4.066 4.066 4.408 -0.342 RESID 33 (A): C 178.814 178.814 178.384 0.430 RESID 33 (A): CA 55.689 55.689 53.323 2.366 RESID 33 (A): CB 18.379 18.379 20.203 -1.824 RESID 33 (A): H 7.613 7.613 7.388 0.225 RESID 34 (I): N 117.730 117.730 119.891 -2.161 RESID 34 (I): HA 3.665 3.665 3.991 -0.326 RESID 34 (I): C 177.826 177.826 176.756 1.070 RESID 34 (I): CA 65.154 65.154 62.724 2.430 RESID 34 (I): CB 37.283 37.283 38.683 -1.400 RESID 34 (I): H 8.259 8.259 7.713 0.546 RESID 35 (Y): N 118.693 118.693 118.793 -0.100 RESID 35 (Y): HA 4.093 4.093 4.226 -0.133 RESID 35 (Y): C 177.885 177.885 177.204 0.681 RESID 35 (Y): CA 61.638 61.638 61.053 0.585 RESID 35 (Y): CB 37.924 37.924 38.969 -1.045 RESID 35 (Y): H 8.347 8.347 7.719 0.628 RESID 36 (M): N 117.356 117.356 118.408 -1.052 RESID 36 (M): HA 4.220 4.220 4.439 -0.219 RESID 36 (M): C 177.903 177.903 177.093 0.810 RESID 36 (M): CA 58.653 58.653 58.165 0.488 RESID 36 (M): CB 32.172 32.172 33.256 -1.084 RESID 36 (M): H 8.252 8.252 7.998 0.254 RESID 37 (L): N 119.978 119.978 120.459 -0.481 RESID 37 (L): HA 4.028 4.028 4.192 -0.164 RESID 37 (L): C 178.393 178.393 176.438 1.955 RESID 37 (L): CA 58.642 58.642 55.813 2.829 RESID 37 (L): CB 41.989 41.989 40.029 1.960 RESID 37 (L): H 8.301 8.301 7.949 0.352 RESID 38 (V): N 117.991 117.991 117.938 0.053 RESID 38 (V): HA 3.502 3.502 4.143 -0.641 RESID 38 (V): C 177.962 177.962 176.606 1.356 RESID 38 (V): CA 67.155 67.155 64.159 2.996 RESID 38 (V): CB 31.415 31.415 34.236 -2.821 RESID 38 (V): H 8.414 8.414 8.209 0.205 RESID 39 (F): N 119.830 119.830 122.141 -2.311 RESID 39 (F): HA 4.178 4.178 4.222 -0.044 RESID 39 (F): C 178.233 178.233 175.990 2.243 RESID 39 (F): CA 61.503 61.503 60.627 0.875 RESID 39 (F): CB 39.058 39.058 39.651 -0.593 RESID 39 (F): H 8.337 8.337 7.580 0.757 RESID 40 (L): N 119.985 119.985 110.921 9.064 RESID 40 (L): HA 3.966 3.966 4.408 -0.442 RESID 40 (L): C 179.279 179.279 175.195 4.084 RESID 40 (L): CA 57.872 57.872 54.694 3.178 RESID 40 (L): CB 42.387 42.387 43.519 -1.132 RESID 40 (L): H 8.603 8.603 7.245 1.358 RESID 41 (L): N 118.649 118.649 120.122 -1.473 RESID 41 (L): HA 4.044 4.044 4.550 -0.506 RESID 41 (L): C 178.670 178.670 176.185 2.485 RESID 41 (L): CA 57.683 57.683 55.044 2.639 RESID 41 (L): CB 41.931 41.931 43.559 -1.628 RESID 41 (L): H 8.486 8.486 7.361 1.125 RESID 42 (G): N 105.262 105.262 106.400 -1.138 RESID 42 (G): C 174.814 174.814 173.727 1.087 RESID 42 (G): CA 46.405 46.405 45.590 0.815 RESID 42 (G): H 8.289 8.289 7.759 0.530 RESID 43 (T): N 111.955 111.955 113.030 -1.075 RESID 43 (T): HA 4.243 4.243 4.329 -0.086 RESID 43 (T): C 175.888 175.888 175.166 0.722 RESID 43 (T): CA 63.505 63.505 63.384 0.121 RESID 43 (T): CB 69.598 69.598 69.765 -0.167 RESID 43 (T): H 7.891 7.891 7.601 0.290 RESID 44 (T): N 111.997 111.997 117.901 -5.904 RESID 44 (T): HA 4.320 4.320 4.176 0.144 RESID 44 (T): C 175.543 175.543 176.652 -1.109 RESID 44 (T): CA 63.009 63.009 65.036 -2.027 RESID 44 (T): CB 69.881 69.881 68.422 1.459 RESID 44 (T): H 7.740 7.740 8.212 -0.472 RESID 45 (G): N 109.564 109.564 110.235 -0.671 RESID 45 (G): C 174.928 174.928 174.552 0.376 RESID 45 (G): CA 46.420 46.420 46.856 -0.436 RESID 45 (G): H 8.243 8.243 8.804 -0.561 RESID 46 (N): N 117.851 117.851 116.446 1.405 RESID 46 (N): HA 4.717 4.717 4.783 -0.066 RESID 46 (N): C 176.127 176.127 175.223 0.904 RESID 46 (N): CA 54.614 54.614 52.474 2.140 RESID 46 (N): CB 39.311 39.311 39.389 -0.078 RESID 46 (N): H 8.170 8.170 7.490 0.680 RESID 47 (G): N 108.287 108.287 108.412 -0.125 RESID 47 (G): C 174.612 174.612 174.662 -0.050 RESID 47 (G): CA 47.241 47.241 45.096 2.145 RESID 47 (G): H 8.663 8.663 8.301 0.362 RESID 48 (L): N 120.479 120.479 119.730 0.749 RESID 48 (L): HA 4.268 4.268 4.763 -0.495 RESID 48 (L): C 179.407 179.407 177.461 1.946 RESID 48 (L): CA 57.592 57.592 55.706 1.886 RESID 48 (L): CB 41.738 41.738 41.383 0.355 RESID 48 (L): H 8.149 8.149 7.959 0.190 RESID 49 (V): N 119.968 119.968 118.158 1.810 RESID 49 (V): HA 3.816 3.816 4.075 -0.259 RESID 49 (V): C 177.444 177.444 177.135 0.309 RESID 49 (V): CA 65.943 65.943 65.386 0.557 RESID 49 (V): CB 31.678 31.678 32.628 -0.950 RESID 49 (V): H 7.969 7.969 7.742 0.227 RESID 50 (L): N 119.329 119.329 114.629 4.700 RESID 50 (L): HA 4.012 4.012 4.463 -0.451 RESID 50 (L): C 178.085 178.085 177.412 0.673 RESID 50 (L): CA 57.917 57.917 56.128 1.789 RESID 50 (L): CB 41.706 41.706 41.191 0.514 RESID 50 (L): H 7.814 7.814 7.858 -0.044 RESID 51 (W): N 118.186 118.186 122.273 -4.087 RESID 51 (W): HA 4.489 4.489 4.689 -0.200 RESID 51 (W): C 177.377 177.377 177.440 -0.063 RESID 51 (W): CA 60.058 60.058 60.080 -0.022 RESID 51 (W): CB 29.781 29.781 29.870 -0.089 RESID 51 (W): H 8.125 8.125 7.597 0.528 RESID 52 (T): N 113.180 113.180 113.030 0.150 RESID 52 (T): HA 3.787 3.787 2.925 0.862 RESID 52 (T): C 176.309 176.309 175.621 0.688 RESID 52 (T): CA 66.473 66.473 64.938 1.535 RESID 52 (T): CB 68.865 68.865 67.947 0.918 RESID 52 (T): H 8.079 8.079 7.794 0.285 RESID 53 (V): N 119.953 119.953 120.365 -0.412 RESID 53 (V): HA 3.648 3.648 3.727 -0.079 RESID 53 (V): C 177.252 177.252 177.363 -0.111 RESID 53 (V): CA 66.086 66.086 65.259 0.827 RESID 53 (V): CB 31.704 31.704 31.893 -0.189 RESID 53 (V): H 7.913 7.913 7.527 0.386 RESID 54 (F): N 118.204 118.204 121.454 -3.250 RESID 54 (F): HA 4.247 4.247 4.257 -0.010 RESID 54 (F): C 177.144 177.144 175.935 1.209 RESID 54 (F): CA 60.454 60.454 60.669 -0.215 RESID 54 (F): CB 39.116 39.116 39.023 0.093 RESID 54 (F): H 8.030 8.030 7.290 0.740 RESID 55 (R): N 117.725 117.725 118.128 -0.403 RESID 55 (R): HA 3.884 3.884 3.249 0.635 RESID 55 (R): C 177.443 177.443 176.473 0.970 RESID 55 (R): CA 57.554 57.554 57.379 0.175 RESID 55 (R): CB 29.807 29.807 29.533 0.274 RESID 55 (R): H 8.034 8.034 7.660 0.374 RESID 56 (K): N 118.622 118.622 120.155 -1.533 RESID 56 (K): HA 4.164 4.164 4.202 -0.038 RESID 56 (K): C 177.418 177.418 176.637 0.781 RESID 56 (K): CA 57.517 57.517 56.230 1.287 RESID 56 (K): CB 32.808 32.808 33.080 -0.272 RESID 56 (K): H 7.804 7.804 7.171 0.633 RESID 57 (K): N 118.937 118.937 119.456 -0.519 RESID 57 (K): HA 4.258 4.258 3.922 0.336 RESID 57 (K): C 177.029 177.029 176.003 1.026 RESID 57 (K): CA 56.610 56.610 57.181 -0.570 RESID 57 (K): CB 32.878 32.878 31.264 1.614 RESID 57 (K): H 7.974 7.974 8.163 -0.189 RESID 58 (G): N 107.785 107.785 105.963 1.822 RESID 58 (G): C 173.543 173.543 173.685 -0.142 RESID 58 (G): CA 45.473 45.473 45.952 -0.479 RESID 58 (G): H 8.136 8.136 8.348 -0.212 RESID 59 (H): N 117.024 117.024 120.934 -3.910 RESID 59 (H): HA 4.622 4.622 4.715 -0.093 RESID 59 (H): C 174.183 174.183 174.851 -0.668 RESID 59 (H): CA 55.281 55.281 56.350 -1.069 RESID 59 (H): CB 29.081 29.081 31.777 -2.696 RESID 59 (H): H 8.163 8.163 7.707 0.456 RESID 60 (H): N 118.841 118.841 120.999 -2.158 RESID 60 (H): HA 4.630 4.630 4.609 0.021 RESID 60 (H): C 174.157 174.157 173.320 0.837 RESID 60 (H): CA 55.340 55.340 55.926 -0.586 RESID 60 (H): CB 29.104 29.104 30.028 -0.924 RESID 60 (H): H 8.507 8.507 8.482 0.025 RESID 61 (H): N 119.636 119.636 120.847 -1.211 RESID 61 (H): HA 4.654 4.654 3.983 0.671 RESID 61 (H): C 174.095 174.095 175.105 -1.010 RESID 61 (H): CA 55.329 55.329 56.531 -1.202 RESID 61 (H): CB 29.234 29.234 30.601 -1.367 RESID 61 (H): H 8.613 8.613 8.073 0.540 RESID 62 (H): N 120.286 120.286 121.698 -1.412 RESID 62 (H): HA 4.660 4.660 4.400 0.260 RESID 62 (H): C 173.928 173.928 175.393 -1.465 RESID 62 (H): CA 55.356 55.356 56.831 -1.474 RESID 62 (H): CB 29.329 29.329 30.421 -1.092 RESID 62 (H): H 8.680 8.680 7.515 1.165 RESID 63 (H): N 120.408 120.408 117.484 2.924 RESID 63 (H): HA 4.649 4.649 4.854 -0.205 RESID 63 (H): C 173.437 173.437 175.025 -1.588 RESID 63 (H): CA 55.564 55.564 56.004 -0.440 RESID 63 (H): CB 29.483 29.483 29.146 0.337 RESID 63 (H): H 8.541 8.541 9.029 -0.488 N HA C CA CB H RESID 3 (E): -0.622 0.224 -0.961 -1.149 -0.394 0.562 RESID 4 (G): 1.349 ----- 0.613 0.507 ----- -0.187 RESID 5 (G): -1.454 ----- -1.610 0.523 ----- 0.223 RESID 6 (D): -3.731 0.158 -0.780 -1.847 -1.651 -0.325 RESID 7 (F): 8.727 -0.182 1.404 2.723 0.918 1.522 RESID 8 (D): -5.997 0.144 0.021 -0.935 -2.829 0.638 RESID 9 (N): -5.822 0.479 0.320 1.227 0.531 -0.431 RESID 10 (Y): 1.816 0.358 -1.556 -1.331 2.213 0.014 RESID 11 (Y): 0.321 0.447 -2.168 -2.530 1.718 -1.158 RESID 12 (G): 1.475 ----- -1.604 -1.091 ----- -0.776 RESID 13 (A): -1.514 0.273 -1.916 -1.791 0.920 -0.530 RESID 14 (D): -0.992 0.336 -3.442 -3.606 -1.018 0.379 RESID 15 (N): 0.675 0.050 -0.594 -1.665 -0.203 -0.086 RESID 16 (Q): 1.285 -0.140 1.775 1.005 0.708 0.425 RESID 17 (S): 0.185 -0.163 1.594 2.011 -2.157 0.791 RESID 18 (E): 0.447 0.056 0.350 -0.756 0.173 -0.372 RESID 19 (C): -4.936 -0.131 -0.204 -0.416 -1.771 -0.563 RESID 20 (E): 2.024 -0.205 1.621 0.670 -1.028 -0.347 RESID 21 (Y): 0.771 -0.771 0.724 0.325 -0.809 -0.269 RESID 22 (T): 0.463 -0.371 -0.397 0.134 -0.671 -0.155 RESID 23 (D): -2.955 -0.018 -0.114 -1.520 -1.514 -0.680 RESID 24 (W): 4.385 -0.285 1.507 3.282 0.257 0.558 RESID 25 (K): -3.880 0.523 0.406 0.839 -0.446 0.424 RESID 26 (S): -6.931 0.048 0.861 1.309 0.860 0.150 RESID 27 (S): -5.772 0.072 -0.614 0.308 0.748 -0.102 RESID 28 (G): 0.560 ----- -0.017 1.043 ----- 0.008 RESID 29 (A): 2.086 0.292 0.968 0.594 2.127 0.252 RESID 30 (L): 4.122 -0.484 0.641 3.515 0.194 -0.173 RESID 31 (I): -4.197 -0.295 ----- 1.308 -0.721 0.033 RESID 32 (P): ----- -0.364 ----- 2.284 0.066 ----- RESID 33 (A): -1.294 -0.342 0.430 2.366 -1.824 0.225 RESID 34 (I): -2.161 -0.326 1.070 2.430 -1.400 0.546 RESID 35 (Y): -0.100 -0.133 0.681 0.585 -1.045 0.628 RESID 36 (M): -1.052 -0.219 0.810 0.488 -1.084 0.254 RESID 37 (L): -0.481 -0.164 1.955 2.829 1.960 0.352 RESID 38 (V): 0.053 -0.641 1.356 2.996 -2.821 0.205 RESID 39 (F): -2.311 -0.044 2.243 0.875 -0.593 0.757 RESID 40 (L): 9.064 -0.442 4.084 3.178 -1.132 1.358 RESID 41 (L): -1.473 -0.506 2.485 2.639 -1.628 1.125 RESID 42 (G): -1.138 ----- 1.087 0.815 ----- 0.530 RESID 43 (T): -1.075 -0.086 0.722 0.121 -0.167 0.290 RESID 44 (T): -5.904 0.144 -1.109 -2.027 1.459 -0.472 RESID 45 (G): -0.671 ----- 0.376 -0.436 ----- -0.561 RESID 46 (N): 1.405 -0.066 0.904 2.140 -0.078 0.680 RESID 47 (G): -0.125 ----- -0.050 2.145 ----- 0.362 RESID 48 (L): 0.749 -0.495 1.946 1.886 0.355 0.190 RESID 49 (V): 1.810 -0.259 0.309 0.557 -0.950 0.227 RESID 50 (L): 4.700 -0.451 0.673 1.789 0.514 -0.044 RESID 51 (W): -4.087 -0.200 -0.063 -0.022 -0.089 0.528 RESID 52 (T): 0.150 0.862 0.688 1.535 0.918 0.285 RESID 53 (V): -0.412 -0.079 -0.111 0.827 -0.189 0.386 RESID 54 (F): -3.250 -0.010 1.209 -0.215 0.093 0.740 RESID 55 (R): -0.403 0.635 0.970 0.175 0.274 0.374 RESID 56 (K): -1.533 -0.038 0.781 1.287 -0.272 0.633 RESID 57 (K): -0.519 0.336 1.026 -0.570 1.614 -0.189 RESID 58 (G): 1.822 ----- -0.142 -0.479 ----- -0.212 RESID 59 (H): -3.910 -0.093 -0.668 -1.069 -2.696 0.456 RESID 60 (H): -2.158 0.021 0.837 -0.586 -0.924 0.025 RESID 61 (H): -1.211 0.671 -1.010 -1.202 -1.367 0.540 RESID 62 (H): -1.412 0.260 -1.465 -1.474 -1.092 1.165 RESID 63 (H): 2.924 -0.205 -1.588 -0.440 0.337 -0.488 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 61 Average Difference: 0.513 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 67 Average Difference: 0.001 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 60 Average Difference: -0.276 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 62 Average Difference: -0.461 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 54 Average Difference: 0.285 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 61 Average Difference: -0.184 +/- 0.525 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.888 2.544 RESID 2 (E): HA 4.409 4.409 4.119 0.290 RESID 2 (E): C 175.510 175.510 174.787 0.723 RESID 2 (E): CA 56.216 56.216 58.303 -2.087 RESID 2 (E): CB 29.538 29.538 28.820 0.718 RESID 2 (E): H 8.824 8.824 8.788 0.036 RESID 3 (E): N 121.813 121.813 118.327 3.486 RESID 3 (E): HA 4.378 4.378 4.419 -0.041 RESID 3 (E): C 176.299 176.299 175.389 0.910 RESID 3 (E): CA 56.292 56.292 56.028 0.264 RESID 3 (E): CB 29.452 29.452 30.785 -1.333 RESID 3 (E): H 8.546 8.546 7.854 0.692 RESID 4 (G): N 109.619 109.619 112.513 -2.894 RESID 4 (G): C 174.449 174.449 174.082 0.367 RESID 4 (G): CA 45.530 45.530 45.139 0.391 RESID 4 (G): H 8.463 8.463 8.660 -0.197 RESID 5 (G): N 108.241 108.241 108.005 0.236 RESID 5 (G): C 173.965 173.965 174.629 -0.664 RESID 5 (G): CA 45.452 45.452 44.827 0.625 RESID 5 (G): H 8.220 8.220 7.511 0.709 RESID 6 (D): N 119.184 119.184 125.534 -6.350 RESID 6 (D): HA 4.598 4.598 4.489 0.109 RESID 6 (D): C 175.801 175.801 176.783 -0.982 RESID 6 (D): CA 53.912 53.912 55.940 -2.028 RESID 6 (D): CB 39.335 39.335 41.049 -1.714 RESID 6 (D): H 8.329 8.329 9.019 -0.690 RESID 7 (F): N 119.589 119.589 113.783 5.806 RESID 7 (F): HA 4.480 4.480 4.847 -0.367 RESID 7 (F): C 175.881 175.881 173.756 2.125 RESID 7 (F): CA 58.821 58.821 56.333 2.488 RESID 7 (F): CB 39.082 39.082 39.530 -0.448 RESID 7 (F): H 8.342 8.342 7.725 0.617 RESID 8 (D): N 118.430 118.430 123.667 -5.237 RESID 8 (D): HA 4.456 4.456 3.708 0.748 RESID 8 (D): C 175.642 175.642 175.659 -0.017 RESID 8 (D): CA 54.603 54.603 54.547 0.056 RESID 8 (D): CB 38.584 38.584 39.008 -0.423 RESID 8 (D): H 8.223 8.223 8.076 0.147 RESID 9 (N): N 117.097 117.097 120.408 -3.311 RESID 9 (N): HA 4.559 4.559 4.660 -0.101 RESID 9 (N): C 175.264 175.264 174.624 0.640 RESID 9 (N): CA 53.844 53.844 52.562 1.282 RESID 9 (N): CB 38.715 38.715 38.870 -0.155 RESID 9 (N): H 8.069 8.069 7.473 0.596 RESID 10 (Y): N 119.007 119.007 117.229 1.778 RESID 10 (Y): HA 4.349 4.349 3.961 0.388 RESID 10 (Y): C 175.387 175.387 175.489 -0.102 RESID 10 (Y): CA 59.194 59.194 60.723 -1.529 RESID 10 (Y): CB 38.828 38.828 37.314 1.514 RESID 10 (Y): H 7.901 7.901 7.360 0.541 RESID 11 (Y): N 117.992 117.992 119.716 -1.724 RESID 11 (Y): HA 4.443 4.443 4.336 0.107 RESID 11 (Y): C 175.765 175.765 175.585 0.180 RESID 11 (Y): CA 58.372 58.372 58.780 -0.408 RESID 11 (Y): CB 38.794 38.794 38.889 -0.095 RESID 11 (Y): H 7.885 7.885 8.426 -0.541 RESID 12 (G): N 108.601 108.601 108.476 0.125 RESID 12 (G): C 173.934 173.934 174.354 -0.420 RESID 12 (G): CA 45.489 45.489 45.748 -0.259 RESID 12 (G): H 7.861 7.861 8.267 -0.406 RESID 13 (A): N 122.926 122.926 121.794 1.132 RESID 13 (A): HA 4.279 4.279 4.113 0.166 RESID 13 (A): C 177.457 177.457 178.976 -1.519 RESID 13 (A): CA 52.782 52.782 53.810 -1.028 RESID 13 (A): CB 19.447 19.447 18.971 0.476 RESID 13 (A): H 7.985 7.985 8.087 -0.102 RESID 14 (D): N 117.380 117.380 118.041 -0.661 RESID 14 (D): HA 4.640 4.640 4.280 0.360 RESID 14 (D): C 175.428 175.428 178.118 -2.690 RESID 14 (D): CA 53.672 53.672 56.813 -3.141 RESID 14 (D): CB 39.365 39.365 39.986 -0.621 RESID 14 (D): H 8.330 8.330 8.729 -0.399 RESID 15 (N): N 118.465 118.465 116.279 2.186 RESID 15 (N): HA 4.639 4.639 4.427 0.212 RESID 15 (N): C 175.467 175.467 175.870 -0.403 RESID 15 (N): CA 53.657 53.657 55.020 -1.363 RESID 15 (N): CB 38.968 38.968 38.573 0.395 RESID 15 (N): H 8.207 8.207 8.043 0.164 RESID 16 (Q): N 119.741 119.741 117.119 2.622 RESID 16 (Q): HA 4.315 4.315 4.398 -0.083 RESID 16 (Q): C 176.350 176.350 174.869 1.481 RESID 16 (Q): CA 56.640 56.640 55.596 1.044 RESID 16 (Q): CB 29.096 29.096 28.945 0.151 RESID 16 (Q): H 8.292 8.292 7.958 0.334 RESID 17 (S): N 115.772 115.772 115.159 0.613 RESID 17 (S): HA 4.390 4.390 4.678 -0.288 RESID 17 (S): C 174.799 174.799 173.137 1.662 RESID 17 (S): CA 59.165 59.165 57.008 2.157 RESID 17 (S): CB 63.651 63.651 64.856 -1.205 RESID 17 (S): H 8.224 8.224 7.814 0.410 RESID 18 (E): N 121.211 121.211 120.738 0.473 RESID 18 (E): HA 4.318 4.318 4.275 0.043 RESID 18 (E): C 176.201 176.201 175.639 0.562 RESID 18 (E): CA 56.725 56.725 57.908 -1.183 RESID 18 (E): CB 28.965 28.965 29.349 -0.384 RESID 18 (E): H 8.285 8.285 8.558 -0.273 RESID 19 (C): N 118.653 118.653 126.053 -7.400 RESID 19 (C): HA 4.423 4.423 4.664 -0.241 RESID 19 (C): C 174.698 174.698 174.130 0.568 RESID 19 (C): CA 59.075 59.075 57.744 1.331 RESID 19 (C): CB 27.850 27.850 28.048 -0.198 RESID 19 (C): H 8.202 8.202 8.379 -0.177 RESID 20 (E): N 121.851 121.851 119.885 1.966 RESID 20 (E): HA 4.265 4.265 4.220 0.045 RESID 20 (E): C 176.100 176.100 175.936 0.164 RESID 20 (E): CA 56.822 56.822 58.186 -1.364 RESID 20 (E): CB 28.976 28.976 28.030 0.945 RESID 20 (E): H 8.349 8.349 9.117 -0.768 RESID 21 (Y): N 118.491 118.491 113.724 4.767 RESID 21 (Y): HA 4.418 4.418 5.076 -0.658 RESID 21 (Y): C 175.881 175.881 173.837 2.044 RESID 21 (Y): CA 58.731 58.731 57.410 1.321 RESID 21 (Y): CB 38.626 38.626 39.393 -0.767 RESID 21 (Y): H 7.974 7.974 8.257 -0.283 RESID 22 (T): N 112.161 112.161 112.535 -0.374 RESID 22 (T): HA 4.105 4.105 3.874 0.231 RESID 22 (T): C 174.666 174.666 175.263 -0.597 RESID 22 (T): CA 63.190 63.190 62.167 1.023 RESID 22 (T): CB 69.306 69.306 68.664 0.642 RESID 22 (T): H 7.747 7.747 7.828 -0.081 RESID 23 (D): N 120.529 120.529 123.553 -3.024 RESID 23 (D): HA 4.654 4.654 4.518 0.136 RESID 23 (D): C 176.119 176.119 176.032 0.087 RESID 23 (D): CA 53.903 53.903 56.103 -2.200 RESID 23 (D): CB 39.138 39.138 40.772 -1.634 RESID 23 (D): H 8.114 8.114 8.523 -0.409 RESID 24 (W): N 121.466 121.466 114.772 6.694 RESID 24 (W): HA 4.476 4.476 4.819 -0.343 RESID 24 (W): C 176.578 176.578 174.550 2.028 RESID 24 (W): CA 58.311 58.311 54.523 3.788 RESID 24 (W): CB 29.186 29.186 28.545 0.641 RESID 24 (W): H 8.034 8.034 7.357 0.677 RESID 25 (K): N 119.430 119.430 125.531 -6.101 RESID 25 (K): HA 4.045 4.045 3.523 0.522 RESID 25 (K): C 176.798 176.798 176.041 0.757 RESID 25 (K): CA 57.761 57.761 56.440 1.321 RESID 25 (K): CB 32.409 32.409 30.836 1.573 RESID 25 (K): H 7.880 7.880 7.856 0.024 RESID 26 (S): N 113.780 113.780 117.741 -3.961 RESID 26 (S): HA 4.461 4.461 4.297 0.164 RESID 26 (S): C 174.957 174.957 173.598 1.359 RESID 26 (S): CA 58.760 58.760 58.705 0.055 RESID 26 (S): CB 63.889 63.889 63.285 0.604 RESID 26 (S): H 7.893 7.893 7.841 0.052 RESID 27 (S): N 116.730 116.730 119.232 -2.502 RESID 27 (S): HA 4.328 4.328 4.449 -0.121 RESID 27 (S): C 175.563 175.563 174.662 0.901 RESID 27 (S): CA 59.856 59.856 59.313 0.543 RESID 27 (S): CB 63.819 63.819 62.806 1.013 RESID 27 (S): H 8.137 8.137 8.750 -0.613 RESID 28 (G): N 110.734 110.734 107.836 2.898 RESID 28 (G): C 174.314 174.314 173.649 0.665 RESID 28 (G): CA 46.125 46.125 44.874 1.251 RESID 28 (G): H 8.477 8.477 7.514 0.963 RESID 29 (A): N 121.690 121.690 119.899 1.791 RESID 29 (A): HA 4.289 4.289 4.075 0.214 RESID 29 (A): C 177.330 177.330 177.782 -0.452 RESID 29 (A): CA 53.174 53.174 53.848 -0.674 RESID 29 (A): CB 19.884 19.884 16.774 3.110 RESID 29 (A): H 8.189 8.189 8.094 0.095 RESID 30 (L): N 117.292 117.292 117.532 -0.240 RESID 30 (L): HA 4.079 4.079 4.557 -0.478 RESID 30 (L): C 177.377 177.377 177.962 -0.585 RESID 30 (L): CA 58.234 58.234 55.594 2.640 RESID 30 (L): CB 42.414 42.414 42.248 0.166 RESID 30 (L): H 7.873 7.873 8.045 -0.172 RESID 31 (I): N 116.517 116.517 120.312 -3.795 RESID 31 (I): HA 3.883 3.883 4.089 -0.206 RESID 31 (I): CA 66.266 66.266 65.998 0.268 RESID 31 (I): CB 34.756 34.756 35.499 -0.743 RESID 31 (I): H 8.262 8.262 7.993 0.269 RESID 32 (P): HA 4.212 4.212 4.303 -0.091 RESID 32 (P): CA 65.993 65.993 65.058 0.935 RESID 32 (P): CB 30.992 30.992 30.879 0.113 RESID 33 (A): N 118.208 118.208 119.709 -1.501 RESID 33 (A): HA 4.066 4.066 4.441 -0.375 RESID 33 (A): C 178.814 178.814 179.097 -0.283 RESID 33 (A): CA 55.689 55.689 53.035 2.654 RESID 33 (A): CB 18.379 18.379 19.390 -1.011 RESID 33 (A): H 7.613 7.613 7.175 0.438 RESID 34 (I): N 117.730 117.730 119.883 -2.153 RESID 34 (I): HA 3.665 3.665 3.725 -0.060 RESID 34 (I): C 177.826 177.826 177.780 0.046 RESID 34 (I): CA 65.154 65.154 64.371 0.783 RESID 34 (I): CB 37.283 37.283 37.413 -0.130 RESID 34 (I): H 8.259 8.259 7.965 0.294 RESID 35 (Y): N 118.693 118.693 120.362 -1.669 RESID 35 (Y): HA 4.093 4.093 4.242 -0.149 RESID 35 (Y): C 177.885 177.885 177.021 0.864 RESID 35 (Y): CA 61.638 61.638 62.326 -0.688 RESID 35 (Y): CB 37.924 37.924 38.724 -0.800 RESID 35 (Y): H 8.347 8.347 7.648 0.699 RESID 36 (M): N 117.356 117.356 118.764 -1.408 RESID 36 (M): HA 4.220 4.220 4.104 0.116 RESID 36 (M): C 177.903 177.903 177.953 -0.050 RESID 36 (M): CA 58.653 58.653 58.042 0.611 RESID 36 (M): CB 32.172 32.172 31.719 0.453 RESID 36 (M): H 8.252 8.252 8.053 0.199 RESID 37 (L): N 119.978 119.978 119.732 0.246 RESID 37 (L): HA 4.028 4.028 4.072 -0.044 RESID 37 (L): C 178.393 178.393 179.163 -0.770 RESID 37 (L): CA 58.642 58.642 57.813 0.829 RESID 37 (L): CB 41.989 41.989 41.835 0.154 RESID 37 (L): H 8.301 8.301 8.525 -0.224 RESID 38 (V): N 117.991 117.991 118.682 -0.691 RESID 38 (V): HA 3.502 3.502 3.504 -0.002 RESID 38 (V): C 177.962 177.962 177.575 0.387 RESID 38 (V): CA 67.155 67.155 66.102 1.053 RESID 38 (V): CB 31.415 31.415 31.429 -0.014 RESID 38 (V): H 8.414 8.414 7.697 0.717 RESID 39 (F): N 119.830 119.830 119.860 -0.030 RESID 39 (F): HA 4.178 4.178 4.048 0.130 RESID 39 (F): C 178.233 178.233 177.763 0.470 RESID 39 (F): CA 61.503 61.503 62.458 -0.955 RESID 39 (F): CB 39.058 39.058 39.242 -0.184 RESID 39 (F): H 8.337 8.337 7.539 0.798 RESID 40 (L): N 119.985 119.985 114.840 5.145 RESID 40 (L): HA 3.966 3.966 4.197 -0.231 RESID 40 (L): C 179.279 179.279 176.360 2.919 RESID 40 (L): CA 57.872 57.872 56.297 1.575 RESID 40 (L): CB 42.387 42.387 41.623 0.763 RESID 40 (L): H 8.603 8.603 7.600 1.003 RESID 41 (L): N 118.649 118.649 115.676 2.973 RESID 41 (L): HA 4.044 4.044 4.502 -0.458 RESID 41 (L): C 178.670 178.670 176.655 2.015 RESID 41 (L): CA 57.683 57.683 54.340 3.343 RESID 41 (L): CB 41.931 41.931 42.718 -0.787 RESID 41 (L): H 8.486 8.486 7.074 1.412 RESID 42 (G): N 105.262 105.262 105.878 -0.616 RESID 42 (G): C 174.814 174.814 174.275 0.539 RESID 42 (G): CA 46.405 46.405 46.010 0.395 RESID 42 (G): H 8.289 8.289 7.986 0.303 RESID 43 (T): N 111.955 111.955 114.270 -2.315 RESID 43 (T): HA 4.243 4.243 4.315 -0.072 RESID 43 (T): C 175.888 175.888 174.737 1.151 RESID 43 (T): CA 63.505 63.505 63.475 0.030 RESID 43 (T): CB 69.598 69.598 69.374 0.224 RESID 43 (T): H 7.891 7.891 7.507 0.384 RESID 44 (T): N 111.997 111.997 117.568 -5.571 RESID 44 (T): HA 4.320 4.320 4.214 0.106 RESID 44 (T): C 175.543 175.543 176.256 -0.713 RESID 44 (T): CA 63.009 63.009 66.397 -3.388 RESID 44 (T): CB 69.881 69.881 69.222 0.659 RESID 44 (T): H 7.740 7.740 7.414 0.326 RESID 45 (G): N 109.564 109.564 109.574 -0.010 RESID 45 (G): C 174.928 174.928 174.456 0.472 RESID 45 (G): CA 46.420 46.420 47.161 -0.741 RESID 45 (G): H 8.243 8.243 8.800 -0.557 RESID 46 (N): N 117.851 117.851 118.018 -0.167 RESID 46 (N): HA 4.717 4.717 4.695 0.022 RESID 46 (N): C 176.127 176.127 174.541 1.586 RESID 46 (N): CA 54.614 54.614 52.728 1.886 RESID 46 (N): CB 39.311 39.311 37.533 1.778 RESID 46 (N): H 8.170 8.170 7.869 0.301 RESID 47 (G): N 108.287 108.287 108.677 -0.390 RESID 47 (G): C 174.612 174.612 174.878 -0.266 RESID 47 (G): CA 47.241 47.241 45.684 1.557 RESID 47 (G): H 8.663 8.663 7.821 0.842 RESID 48 (L): N 120.479 120.479 119.707 0.772 RESID 48 (L): HA 4.268 4.268 4.928 -0.660 RESID 48 (L): C 179.407 179.407 178.186 1.221 RESID 48 (L): CA 57.592 57.592 56.496 1.096 RESID 48 (L): CB 41.738 41.738 43.236 -1.498 RESID 48 (L): H 8.149 8.149 7.458 0.691 RESID 49 (V): N 119.968 119.968 116.429 3.539 RESID 49 (V): HA 3.816 3.816 3.753 0.063 RESID 49 (V): C 177.444 177.444 176.578 0.866 RESID 49 (V): CA 65.943 65.943 65.301 0.642 RESID 49 (V): CB 31.678 31.678 31.362 0.316 RESID 49 (V): H 7.969 7.969 8.149 -0.180 RESID 50 (L): N 119.329 119.329 118.916 0.413 RESID 50 (L): HA 4.012 4.012 4.363 -0.351 RESID 50 (L): C 178.085 178.085 177.474 0.611 RESID 50 (L): CA 57.917 57.917 56.265 1.652 RESID 50 (L): CB 41.706 41.706 41.005 0.701 RESID 50 (L): H 7.814 7.814 7.584 0.230 RESID 51 (W): N 118.186 118.186 121.802 -3.616 RESID 51 (W): HA 4.489 4.489 4.796 -0.307 RESID 51 (W): C 177.377 177.377 177.328 0.049 RESID 51 (W): CA 60.058 60.058 58.235 1.823 RESID 51 (W): CB 29.781 29.781 30.438 -0.657 RESID 51 (W): H 8.125 8.125 8.582 -0.457 RESID 52 (T): N 113.180 113.180 114.897 -1.717 RESID 52 (T): HA 3.787 3.787 3.514 0.273 RESID 52 (T): C 176.309 176.309 176.529 -0.220 RESID 52 (T): CA 66.473 66.473 64.565 1.908 RESID 52 (T): CB 68.865 68.865 68.804 0.061 RESID 52 (T): H 8.079 8.079 7.529 0.550 RESID 53 (V): N 119.953 119.953 122.172 -2.219 RESID 53 (V): HA 3.648 3.648 3.662 -0.014 RESID 53 (V): C 177.252 177.252 176.456 0.796 RESID 53 (V): CA 66.086 66.086 65.077 1.009 RESID 53 (V): CB 31.704 31.704 31.271 0.433 RESID 53 (V): H 7.913 7.913 7.430 0.483 RESID 54 (F): N 118.204 118.204 117.770 0.434 RESID 54 (F): HA 4.247 4.247 4.442 -0.195 RESID 54 (F): C 177.144 177.144 175.953 1.191 RESID 54 (F): CA 60.454 60.454 59.196 1.258 RESID 54 (F): CB 39.116 39.116 39.213 -0.097 RESID 54 (F): H 8.030 8.030 7.867 0.163 RESID 55 (R): N 117.725 117.725 118.829 -1.104 RESID 55 (R): HA 3.884 3.884 4.406 -0.522 RESID 55 (R): C 177.443 177.443 177.513 -0.070 RESID 55 (R): CA 57.554 57.554 57.690 -0.136 RESID 55 (R): CB 29.807 29.807 30.949 -1.142 RESID 55 (R): H 8.034 8.034 8.173 -0.139 RESID 56 (K): N 118.622 118.622 118.429 0.193 RESID 56 (K): HA 4.164 4.164 4.301 -0.137 RESID 56 (K): C 177.418 177.418 177.158 0.260 RESID 56 (K): CA 57.517 57.517 55.883 1.634 RESID 56 (K): CB 32.808 32.808 32.954 -0.146 RESID 56 (K): H 7.804 7.804 7.608 0.196 RESID 57 (K): N 118.937 118.937 119.243 -0.306 RESID 57 (K): HA 4.258 4.258 3.808 0.450 RESID 57 (K): C 177.029 177.029 176.969 0.060 RESID 57 (K): CA 56.610 56.610 56.766 -0.156 RESID 57 (K): CB 32.878 32.878 31.043 1.835 RESID 57 (K): H 7.974 7.974 7.897 0.077 RESID 58 (G): N 107.785 107.785 107.834 -0.049 RESID 58 (G): C 173.543 173.543 173.781 -0.238 RESID 58 (G): CA 45.473 45.473 45.111 0.362 RESID 58 (G): H 8.136 8.136 8.575 -0.439 RESID 59 (H): N 117.024 117.024 117.179 -0.155 RESID 59 (H): HA 4.622 4.622 4.736 -0.114 RESID 59 (H): C 174.183 174.183 174.446 -0.263 RESID 59 (H): CA 55.281 55.281 55.584 -0.303 RESID 59 (H): CB 29.081 29.081 31.281 -2.200 RESID 59 (H): H 8.163 8.163 8.246 -0.083 RESID 60 (H): N 118.841 118.841 120.110 -1.269 RESID 60 (H): HA 4.630 4.630 4.507 0.123 RESID 60 (H): C 174.157 174.157 172.849 1.308 RESID 60 (H): CA 55.340 55.340 56.650 -1.310 RESID 60 (H): CB 29.104 29.104 29.977 -0.873 RESID 60 (H): H 8.507 8.507 8.367 0.140 RESID 61 (H): N 119.636 119.636 121.044 -1.408 RESID 61 (H): HA 4.654 4.654 4.809 -0.155 RESID 61 (H): C 174.095 174.095 175.432 -1.337 RESID 61 (H): CA 55.329 55.329 55.098 0.231 RESID 61 (H): CB 29.234 29.234 31.326 -2.092 RESID 61 (H): H 8.613 8.613 8.268 0.345 RESID 62 (H): N 120.286 120.286 123.570 -3.284 RESID 62 (H): HA 4.660 4.660 4.377 0.283 RESID 62 (H): C 173.928 173.928 174.220 -0.292 RESID 62 (H): CA 55.356 55.356 56.799 -1.443 RESID 62 (H): CB 29.329 29.329 30.567 -1.238 RESID 62 (H): H 8.680 8.680 8.385 0.295 RESID 63 (H): N 120.408 120.408 121.278 -0.870 RESID 63 (H): HA 4.649 4.649 3.908 0.741 RESID 63 (H): C 173.437 173.437 174.093 -0.656 RESID 63 (H): CA 55.564 55.564 55.400 0.164 RESID 63 (H): CB 29.483 29.483 29.584 -0.101 RESID 63 (H): H 8.541 8.541 8.487 0.054 N HA C CA CB H RESID 3 (E): 3.486 -0.041 0.910 0.264 -1.333 0.692 RESID 4 (G): -2.894 ----- 0.367 0.391 ----- -0.197 RESID 5 (G): 0.236 ----- -0.664 0.625 ----- 0.709 RESID 6 (D): -6.350 0.109 -0.982 -2.028 -1.714 -0.690 RESID 7 (F): 5.806 -0.367 2.125 2.488 -0.448 0.617 RESID 8 (D): -5.237 0.748 -0.017 0.056 -0.423 0.147 RESID 9 (N): -3.311 -0.101 0.640 1.282 -0.155 0.596 RESID 10 (Y): 1.778 0.388 -0.102 -1.529 1.514 0.541 RESID 11 (Y): -1.724 0.107 0.180 -0.408 -0.095 -0.541 RESID 12 (G): 0.125 ----- -0.420 -0.259 ----- -0.406 RESID 13 (A): 1.132 0.166 -1.519 -1.028 0.476 -0.102 RESID 14 (D): -0.661 0.360 -2.690 -3.141 -0.621 -0.399 RESID 15 (N): 2.186 0.212 -0.403 -1.363 0.395 0.164 RESID 16 (Q): 2.622 -0.083 1.481 1.044 0.151 0.334 RESID 17 (S): 0.613 -0.288 1.662 2.157 -1.205 0.410 RESID 18 (E): 0.473 0.043 0.562 -1.183 -0.384 -0.273 RESID 19 (C): -7.400 -0.241 0.568 1.331 -0.198 -0.177 RESID 20 (E): 1.966 0.045 0.164 -1.364 0.945 -0.768 RESID 21 (Y): 4.767 -0.658 2.044 1.321 -0.767 -0.283 RESID 22 (T): -0.374 0.231 -0.597 1.023 0.642 -0.081 RESID 23 (D): -3.024 0.136 0.087 -2.200 -1.634 -0.409 RESID 24 (W): 6.694 -0.343 2.028 3.788 0.641 0.677 RESID 25 (K): -6.101 0.522 0.757 1.321 1.573 0.024 RESID 26 (S): -3.961 0.164 1.359 0.055 0.604 0.052 RESID 27 (S): -2.502 -0.121 0.901 0.543 1.013 -0.613 RESID 28 (G): 2.898 ----- 0.665 1.251 ----- 0.963 RESID 29 (A): 1.791 0.214 -0.452 -0.674 3.110 0.095 RESID 30 (L): -0.240 -0.478 -0.585 2.640 0.166 -0.172 RESID 31 (I): -3.795 -0.206 ----- 0.268 -0.743 0.269 RESID 32 (P): ----- -0.091 ----- 0.935 0.113 ----- RESID 33 (A): -1.501 -0.375 -0.283 2.654 -1.011 0.438 RESID 34 (I): -2.153 -0.060 0.046 0.783 -0.130 0.294 RESID 35 (Y): -1.669 -0.149 0.864 -0.688 -0.800 0.699 RESID 36 (M): -1.408 0.116 -0.050 0.611 0.453 0.199 RESID 37 (L): 0.246 -0.044 -0.770 0.829 0.154 -0.224 RESID 38 (V): -0.691 -0.002 0.387 1.053 -0.014 0.717 RESID 39 (F): -0.030 0.130 0.470 -0.955 -0.184 0.798 RESID 40 (L): 5.145 -0.231 2.919 1.575 0.763 1.003 RESID 41 (L): 2.973 -0.458 2.015 3.343 -0.787 1.412 RESID 42 (G): -0.616 ----- 0.539 0.395 ----- 0.303 RESID 43 (T): -2.315 -0.072 1.151 0.030 0.224 0.384 RESID 44 (T): -5.571 0.106 -0.713 -3.388 0.659 0.326 RESID 45 (G): -0.010 ----- 0.472 -0.741 ----- -0.557 RESID 46 (N): -0.167 0.022 1.586 1.886 1.778 0.301 RESID 47 (G): -0.390 ----- -0.266 1.557 ----- 0.842 RESID 48 (L): 0.772 -0.660 1.221 1.096 -1.498 0.691 RESID 49 (V): 3.539 0.063 0.866 0.642 0.316 -0.180 RESID 50 (L): 0.413 -0.351 0.611 1.652 0.701 0.230 RESID 51 (W): -3.616 -0.307 0.049 1.823 -0.657 -0.457 RESID 52 (T): -1.717 0.273 -0.220 1.908 0.061 0.550 RESID 53 (V): -2.219 -0.014 0.796 1.009 0.433 0.483 RESID 54 (F): 0.434 -0.195 1.191 1.258 -0.097 0.163 RESID 55 (R): -1.104 -0.522 -0.070 -0.136 -1.142 -0.139 RESID 56 (K): 0.193 -0.137 0.260 1.634 -0.146 0.196 RESID 57 (K): -0.306 0.450 0.060 -0.156 1.835 0.077 RESID 58 (G): -0.049 ----- -0.238 0.362 ----- -0.439 RESID 59 (H): -0.155 -0.114 -0.263 -0.303 -2.200 -0.083 RESID 60 (H): -1.269 0.123 1.308 -1.310 -0.873 0.140 RESID 61 (H): -1.408 -0.155 -1.337 0.231 -2.092 0.345 RESID 62 (H): -3.284 0.283 -0.292 -1.443 -1.238 0.295 RESID 63 (H): -0.870 0.741 -0.656 0.164 -0.101 0.054 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 61 Average Difference: 0.447 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 67 Average Difference: 0.018 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 60 Average Difference: -0.341 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 62 Average Difference: -0.369 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 54 Average Difference: 0.060 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 61 Average Difference: -0.165 +/- 0.464 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.488 0.944 RESID 2 (E): HA 4.409 4.409 4.475 -0.066 RESID 2 (E): C 175.510 175.510 176.361 -0.851 RESID 2 (E): CA 56.216 56.216 56.002 0.214 RESID 2 (E): CB 29.538 29.538 29.746 -0.208 RESID 2 (E): H 8.824 8.824 8.449 0.375 RESID 3 (E): N 121.813 121.813 123.842 -2.029 RESID 3 (E): HA 4.378 4.378 4.208 0.170 RESID 3 (E): C 176.299 176.299 178.296 -1.997 RESID 3 (E): CA 56.292 56.292 56.641 -0.349 RESID 3 (E): CB 29.452 29.452 30.528 -1.076 RESID 3 (E): H 8.546 8.546 8.493 0.053 RESID 4 (G): N 109.619 109.619 108.050 1.569 RESID 4 (G): C 174.449 174.449 174.103 0.346 RESID 4 (G): CA 45.530 45.530 45.886 -0.356 RESID 4 (G): H 8.463 8.463 8.453 0.010 RESID 5 (G): N 108.241 108.241 106.710 1.531 RESID 5 (G): C 173.965 173.965 173.936 0.029 RESID 5 (G): CA 45.452 45.452 44.438 1.014 RESID 5 (G): H 8.220 8.220 7.546 0.674 RESID 6 (D): N 119.184 119.184 120.303 -1.119 RESID 6 (D): HA 4.598 4.598 4.483 0.115 RESID 6 (D): C 175.801 175.801 176.551 -0.750 RESID 6 (D): CA 53.912 53.912 56.144 -2.232 RESID 6 (D): CB 39.335 39.335 41.364 -2.029 RESID 6 (D): H 8.329 8.329 8.625 -0.296 RESID 7 (F): N 119.589 119.589 116.146 3.443 RESID 7 (F): HA 4.480 4.480 4.833 -0.353 RESID 7 (F): C 175.881 175.881 173.956 1.925 RESID 7 (F): CA 58.821 58.821 57.010 1.811 RESID 7 (F): CB 39.082 39.082 40.352 -1.270 RESID 7 (F): H 8.342 8.342 7.566 0.776 RESID 8 (D): N 118.430 118.430 123.758 -5.328 RESID 8 (D): HA 4.456 4.456 4.533 -0.077 RESID 8 (D): C 175.642 175.642 175.248 0.394 RESID 8 (D): CA 54.603 54.603 53.651 0.952 RESID 8 (D): CB 38.584 38.584 43.395 -4.811 RESID 8 (D): H 8.223 8.223 8.147 0.076 RESID 9 (N): N 117.097 117.097 116.309 0.788 RESID 9 (N): HA 4.559 4.559 4.149 0.410 RESID 9 (N): C 175.264 175.264 173.003 2.261 RESID 9 (N): CA 53.844 53.844 54.491 -0.647 RESID 9 (N): CB 38.715 38.715 37.879 0.836 RESID 9 (N): H 8.069 8.069 8.711 -0.642 RESID 10 (Y): N 119.007 119.007 112.630 6.377 RESID 10 (Y): HA 4.349 4.349 4.514 -0.165 RESID 10 (Y): C 175.387 175.387 175.674 -0.287 RESID 10 (Y): CA 59.194 59.194 58.340 0.854 RESID 10 (Y): CB 38.828 38.828 39.505 -0.677 RESID 10 (Y): H 7.901 7.901 7.632 0.269 RESID 11 (Y): N 117.992 117.992 119.860 -1.868 RESID 11 (Y): HA 4.443 4.443 4.217 0.226 RESID 11 (Y): C 175.765 175.765 176.749 -0.984 RESID 11 (Y): CA 58.372 58.372 60.321 -1.949 RESID 11 (Y): CB 38.794 38.794 37.416 1.378 RESID 11 (Y): H 7.885 7.885 8.065 -0.180 RESID 12 (G): N 108.601 108.601 108.216 0.385 RESID 12 (G): C 173.934 173.934 173.942 -0.008 RESID 12 (G): CA 45.489 45.489 45.336 0.153 RESID 12 (G): H 7.861 7.861 8.671 -0.810 RESID 13 (A): N 122.926 122.926 122.339 0.587 RESID 13 (A): HA 4.279 4.279 4.003 0.276 RESID 13 (A): C 177.457 177.457 176.094 1.363 RESID 13 (A): CA 52.782 52.782 52.561 0.221 RESID 13 (A): CB 19.447 19.447 17.325 2.122 RESID 13 (A): H 7.985 7.985 8.136 -0.151 RESID 14 (D): N 117.380 117.380 114.969 2.411 RESID 14 (D): HA 4.640 4.640 4.233 0.407 RESID 14 (D): C 175.428 175.428 176.005 -0.577 RESID 14 (D): CA 53.672 53.672 55.387 -1.715 RESID 14 (D): CB 39.365 39.365 39.314 0.051 RESID 14 (D): H 8.330 8.330 8.555 -0.225 RESID 15 (N): N 118.465 118.465 117.631 0.834 RESID 15 (N): HA 4.639 4.639 4.526 0.113 RESID 15 (N): C 175.467 175.467 176.163 -0.696 RESID 15 (N): CA 53.657 53.657 54.771 -1.114 RESID 15 (N): CB 38.968 38.968 39.646 -0.678 RESID 15 (N): H 8.207 8.207 7.853 0.354 RESID 16 (Q): N 119.741 119.741 118.727 1.014 RESID 16 (Q): HA 4.315 4.315 4.341 -0.026 RESID 16 (Q): C 176.350 176.350 173.928 2.422 RESID 16 (Q): CA 56.640 56.640 54.907 1.733 RESID 16 (Q): CB 29.096 29.096 28.378 0.718 RESID 16 (Q): H 8.292 8.292 8.037 0.255 RESID 17 (S): N 115.772 115.772 114.463 1.309 RESID 17 (S): HA 4.390 4.390 4.482 -0.092 RESID 17 (S): C 174.799 174.799 173.989 0.810 RESID 17 (S): CA 59.165 59.165 57.736 1.429 RESID 17 (S): CB 63.651 63.651 64.588 -0.937 RESID 17 (S): H 8.224 8.224 7.586 0.638 RESID 18 (E): N 121.211 121.211 123.113 -1.902 RESID 18 (E): HA 4.318 4.318 4.253 0.065 RESID 18 (E): C 176.201 176.201 175.615 0.586 RESID 18 (E): CA 56.725 56.725 57.293 -0.568 RESID 18 (E): CB 28.965 28.965 29.441 -0.476 RESID 18 (E): H 8.285 8.285 9.007 -0.722 RESID 19 (C): N 118.653 118.653 120.018 -1.365 RESID 19 (C): HA 4.423 4.423 4.412 0.011 RESID 19 (C): C 174.698 174.698 174.043 0.655 RESID 19 (C): CA 59.075 59.075 58.190 0.885 RESID 19 (C): CB 27.850 27.850 26.383 1.467 RESID 19 (C): H 8.202 8.202 8.462 -0.260 RESID 20 (E): N 121.851 121.851 118.026 3.825 RESID 20 (E): HA 4.265 4.265 4.003 0.262 RESID 20 (E): C 176.100 176.100 175.067 1.033 RESID 20 (E): CA 56.822 56.822 57.379 -0.557 RESID 20 (E): CB 28.976 28.976 27.647 1.329 RESID 20 (E): H 8.349 8.349 8.049 0.300 RESID 21 (Y): N 118.491 118.491 113.590 4.901 RESID 21 (Y): HA 4.418 4.418 4.936 -0.518 RESID 21 (Y): C 175.881 175.881 174.535 1.346 RESID 21 (Y): CA 58.731 58.731 57.748 0.983 RESID 21 (Y): CB 38.626 38.626 38.425 0.201 RESID 21 (Y): H 7.974 7.974 8.131 -0.157 RESID 22 (T): N 112.161 112.161 110.955 1.206 RESID 22 (T): HA 4.105 4.105 4.177 -0.072 RESID 22 (T): C 174.666 174.666 174.952 -0.286 RESID 22 (T): CA 63.190 63.190 61.887 1.303 RESID 22 (T): CB 69.306 69.306 69.033 0.273 RESID 22 (T): H 7.747 7.747 7.729 0.018 RESID 23 (D): N 120.529 120.529 121.889 -1.360 RESID 23 (D): HA 4.654 4.654 4.493 0.161 RESID 23 (D): C 176.119 176.119 177.578 -1.459 RESID 23 (D): CA 53.903 53.903 55.799 -1.896 RESID 23 (D): CB 39.138 39.138 40.712 -1.574 RESID 23 (D): H 8.114 8.114 8.167 -0.053 RESID 24 (W): N 121.466 121.466 120.403 1.063 RESID 24 (W): HA 4.476 4.476 4.264 0.212 RESID 24 (W): C 176.578 176.578 176.553 0.025 RESID 24 (W): CA 58.311 58.311 57.524 0.787 RESID 24 (W): CB 29.186 29.186 28.569 0.617 RESID 24 (W): H 8.034 8.034 8.340 -0.306 RESID 25 (K): N 119.430 119.430 117.630 1.800 RESID 25 (K): HA 4.045 4.045 3.166 0.879 RESID 25 (K): C 176.798 176.798 174.549 2.249 RESID 25 (K): CA 57.761 57.761 57.202 0.559 RESID 25 (K): CB 32.409 32.409 31.480 0.929 RESID 25 (K): H 7.880 7.880 7.679 0.201 RESID 26 (S): N 113.780 113.780 113.264 0.516 RESID 26 (S): HA 4.461 4.461 4.396 0.065 RESID 26 (S): C 174.957 174.957 173.910 1.047 RESID 26 (S): CA 58.760 58.760 57.556 1.204 RESID 26 (S): CB 63.889 63.889 64.774 -0.885 RESID 26 (S): H 7.893 7.893 8.137 -0.244 RESID 27 (S): N 116.730 116.730 120.799 -4.069 RESID 27 (S): HA 4.328 4.328 4.277 0.051 RESID 27 (S): C 175.563 175.563 175.122 0.441 RESID 27 (S): CA 59.856 59.856 60.244 -0.388 RESID 27 (S): CB 63.819 63.819 63.192 0.627 RESID 27 (S): H 8.137 8.137 8.866 -0.729 RESID 28 (G): N 110.734 110.734 106.229 4.505 RESID 28 (G): C 174.314 174.314 174.288 0.026 RESID 28 (G): CA 46.125 46.125 44.910 1.215 RESID 28 (G): H 8.477 8.477 7.925 0.552 RESID 29 (A): N 121.690 121.690 119.513 2.177 RESID 29 (A): HA 4.289 4.289 3.986 0.303 RESID 29 (A): C 177.330 177.330 176.684 0.646 RESID 29 (A): CA 53.174 53.174 52.536 0.638 RESID 29 (A): CB 19.884 19.884 17.815 2.069 RESID 29 (A): H 8.189 8.189 8.057 0.132 RESID 30 (L): N 117.292 117.292 118.285 -0.993 RESID 30 (L): HA 4.079 4.079 4.509 -0.430 RESID 30 (L): C 177.377 177.377 177.981 -0.604 RESID 30 (L): CA 58.234 58.234 55.076 3.158 RESID 30 (L): CB 42.414 42.414 41.661 0.753 RESID 30 (L): H 7.873 7.873 8.095 -0.222 RESID 31 (I): N 116.517 116.517 121.060 -4.543 RESID 31 (I): HA 3.883 3.883 4.247 -0.364 RESID 31 (I): CA 66.266 66.266 65.076 1.190 RESID 31 (I): CB 34.756 34.756 36.095 -1.339 RESID 31 (I): H 8.262 8.262 7.999 0.263 RESID 32 (P): HA 4.212 4.212 4.593 -0.381 RESID 32 (P): CA 65.993 65.993 63.244 2.749 RESID 32 (P): CB 30.992 30.992 30.496 0.496 RESID 33 (A): N 118.208 118.208 119.807 -1.599 RESID 33 (A): HA 4.066 4.066 4.498 -0.432 RESID 33 (A): C 178.814 178.814 177.942 0.872 RESID 33 (A): CA 55.689 55.689 53.134 2.555 RESID 33 (A): CB 18.379 18.379 20.559 -2.180 RESID 33 (A): H 7.613 7.613 7.508 0.105 RESID 34 (I): N 117.730 117.730 119.697 -1.967 RESID 34 (I): HA 3.665 3.665 3.914 -0.249 RESID 34 (I): C 177.826 177.826 176.348 1.478 RESID 34 (I): CA 65.154 65.154 64.302 0.852 RESID 34 (I): CB 37.283 37.283 38.913 -1.630 RESID 34 (I): H 8.259 8.259 7.559 0.700 RESID 35 (Y): N 118.693 118.693 118.981 -0.288 RESID 35 (Y): HA 4.093 4.093 4.289 -0.196 RESID 35 (Y): C 177.885 177.885 176.164 1.721 RESID 35 (Y): CA 61.638 61.638 60.615 1.023 RESID 35 (Y): CB 37.924 37.924 38.815 -0.891 RESID 35 (Y): H 8.347 8.347 7.736 0.611 RESID 36 (M): N 117.356 117.356 116.553 0.803 RESID 36 (M): HA 4.220 4.220 4.350 -0.130 RESID 36 (M): C 177.903 177.903 177.236 0.667 RESID 36 (M): CA 58.653 58.653 58.540 0.113 RESID 36 (M): CB 32.172 32.172 33.582 -1.410 RESID 36 (M): H 8.252 8.252 7.913 0.339 RESID 37 (L): N 119.978 119.978 119.225 0.753 RESID 37 (L): HA 4.028 4.028 4.172 -0.144 RESID 37 (L): C 178.393 178.393 176.441 1.952 RESID 37 (L): CA 58.642 58.642 55.485 3.157 RESID 37 (L): CB 41.989 41.989 39.778 2.211 RESID 37 (L): H 8.301 8.301 7.800 0.501 RESID 38 (V): N 117.991 117.991 117.828 0.163 RESID 38 (V): HA 3.502 3.502 4.112 -0.610 RESID 38 (V): C 177.962 177.962 176.115 1.847 RESID 38 (V): CA 67.155 67.155 63.821 3.334 RESID 38 (V): CB 31.415 31.415 33.715 -2.300 RESID 38 (V): H 8.414 8.414 8.078 0.336 RESID 39 (F): N 119.830 119.830 123.486 -3.656 RESID 39 (F): HA 4.178 4.178 4.465 -0.287 RESID 39 (F): C 178.233 178.233 175.208 3.025 RESID 39 (F): CA 61.503 61.503 60.001 1.502 RESID 39 (F): CB 39.058 39.058 40.811 -1.753 RESID 39 (F): H 8.337 8.337 7.843 0.494 RESID 40 (L): N 119.985 119.985 115.925 4.060 RESID 40 (L): HA 3.966 3.966 3.908 0.058 RESID 40 (L): C 179.279 179.279 176.296 2.983 RESID 40 (L): CA 57.872 57.872 55.344 2.528 RESID 40 (L): CB 42.387 42.387 41.246 1.141 RESID 40 (L): H 8.603 8.603 7.222 1.381 RESID 41 (L): N 118.649 118.649 118.479 0.170 RESID 41 (L): HA 4.044 4.044 4.427 -0.383 RESID 41 (L): C 178.670 178.670 178.697 -0.027 RESID 41 (L): CA 57.683 57.683 56.342 1.341 RESID 41 (L): CB 41.931 41.931 42.881 -0.950 RESID 41 (L): H 8.486 8.486 7.257 1.229 RESID 42 (G): N 105.262 105.262 108.779 -3.517 RESID 42 (G): C 174.814 174.814 175.258 -0.444 RESID 42 (G): CA 46.405 46.405 47.656 -1.251 RESID 42 (G): H 8.289 8.289 8.532 -0.243 RESID 43 (T): N 111.955 111.955 111.628 0.327 RESID 43 (T): HA 4.243 4.243 4.471 -0.228 RESID 43 (T): C 175.888 175.888 175.515 0.373 RESID 43 (T): CA 63.505 63.505 63.421 0.084 RESID 43 (T): CB 69.598 69.598 69.305 0.293 RESID 43 (T): H 7.891 7.891 7.749 0.142 RESID 44 (T): N 111.997 111.997 119.279 -7.282 RESID 44 (T): HA 4.320 4.320 4.164 0.156 RESID 44 (T): C 175.543 175.543 175.305 0.238 RESID 44 (T): CA 63.009 63.009 64.933 -1.924 RESID 44 (T): CB 69.881 69.881 68.811 1.070 RESID 44 (T): H 7.740 7.740 8.023 -0.283 RESID 45 (G): N 109.564 109.564 108.500 1.064 RESID 45 (G): C 174.928 174.928 173.306 1.622 RESID 45 (G): CA 46.420 46.420 44.786 1.633 RESID 45 (G): H 8.243 8.243 7.582 0.661 RESID 46 (N): N 117.851 117.851 117.041 0.810 RESID 46 (N): HA 4.717 4.717 4.722 -0.005 RESID 46 (N): C 176.127 176.127 175.085 1.042 RESID 46 (N): CA 54.614 54.614 52.912 1.702 RESID 46 (N): CB 39.311 39.311 39.820 -0.509 RESID 46 (N): H 8.170 8.170 7.542 0.628 RESID 47 (G): N 108.287 108.287 114.007 -5.720 RESID 47 (G): C 174.612 174.612 174.778 -0.166 RESID 47 (G): CA 47.241 47.241 45.392 1.849 RESID 47 (G): H 8.663 8.663 8.472 0.191 RESID 48 (L): N 120.479 120.479 121.917 -1.438 RESID 48 (L): HA 4.268 4.268 4.979 -0.711 RESID 48 (L): C 179.407 179.407 176.927 2.480 RESID 48 (L): CA 57.592 57.592 54.918 2.674 RESID 48 (L): CB 41.738 41.738 41.221 0.517 RESID 48 (L): H 8.149 8.149 8.264 -0.115 RESID 49 (V): N 119.968 119.968 113.386 6.582 RESID 49 (V): HA 3.816 3.816 4.303 -0.487 RESID 49 (V): C 177.444 177.444 176.023 1.421 RESID 49 (V): CA 65.943 65.943 62.483 3.460 RESID 49 (V): CB 31.678 31.678 32.289 -0.611 RESID 49 (V): H 7.969 7.969 7.758 0.211 RESID 50 (L): N 119.329 119.329 120.474 -1.145 RESID 50 (L): HA 4.012 4.012 4.740 -0.728 RESID 50 (L): C 178.085 178.085 176.849 1.236 RESID 50 (L): CA 57.917 57.917 55.701 2.216 RESID 50 (L): CB 41.706 41.706 43.125 -1.419 RESID 50 (L): H 7.814 7.814 7.838 -0.024 RESID 51 (W): N 118.186 118.186 120.400 -2.214 RESID 51 (W): HA 4.489 4.489 4.816 -0.327 RESID 51 (W): C 177.377 177.377 176.701 0.676 RESID 51 (W): CA 60.058 60.058 59.537 0.521 RESID 51 (W): CB 29.781 29.781 30.295 -0.514 RESID 51 (W): H 8.125 8.125 7.573 0.552 RESID 52 (T): N 113.180 113.180 113.377 -0.197 RESID 52 (T): HA 3.787 3.787 3.507 0.280 RESID 52 (T): C 176.309 176.309 175.715 0.594 RESID 52 (T): CA 66.473 66.473 62.961 3.512 RESID 52 (T): CB 68.865 68.865 67.873 0.992 RESID 52 (T): H 8.079 8.079 7.688 0.391 RESID 53 (V): N 119.953 119.953 120.660 -0.707 RESID 53 (V): HA 3.648 3.648 3.915 -0.267 RESID 53 (V): C 177.252 177.252 176.761 0.491 RESID 53 (V): CA 66.086 66.086 64.453 1.633 RESID 53 (V): CB 31.704 31.704 31.631 0.073 RESID 53 (V): H 7.913 7.913 7.970 -0.057 RESID 54 (F): N 118.204 118.204 120.103 -1.899 RESID 54 (F): HA 4.247 4.247 4.633 -0.386 RESID 54 (F): C 177.144 177.144 176.656 0.488 RESID 54 (F): CA 60.454 60.454 59.889 0.565 RESID 54 (F): CB 39.116 39.116 38.383 0.734 RESID 54 (F): H 8.030 8.030 8.356 -0.326 RESID 55 (R): N 117.725 117.725 119.121 -1.396 RESID 55 (R): HA 3.884 3.884 4.346 -0.462 RESID 55 (R): C 177.443 177.443 178.132 -0.689 RESID 55 (R): CA 57.554 57.554 57.265 0.289 RESID 55 (R): CB 29.807 29.807 29.642 0.165 RESID 55 (R): H 8.034 8.034 8.108 -0.074 RESID 56 (K): N 118.622 118.622 118.785 -0.163 RESID 56 (K): HA 4.164 4.164 3.965 0.199 RESID 56 (K): C 177.418 177.418 177.292 0.126 RESID 56 (K): CA 57.517 57.517 58.097 -0.580 RESID 56 (K): CB 32.808 32.808 31.168 1.640 RESID 56 (K): H 7.804 7.804 7.417 0.387 RESID 57 (K): N 118.937 118.937 120.329 -1.392 RESID 57 (K): HA 4.258 4.258 4.220 0.038 RESID 57 (K): C 177.029 177.029 178.346 -1.317 RESID 57 (K): CA 56.610 56.610 58.290 -1.680 RESID 57 (K): CB 32.878 32.878 32.181 0.697 RESID 57 (K): H 7.974 7.974 7.712 0.262 RESID 58 (G): N 107.785 107.785 107.432 0.353 RESID 58 (G): C 173.543 173.543 174.019 -0.476 RESID 58 (G): CA 45.473 45.473 45.587 -0.114 RESID 58 (G): H 8.136 8.136 7.853 0.283 RESID 59 (H): N 117.024 117.024 114.791 2.233 RESID 59 (H): HA 4.622 4.622 4.776 -0.154 RESID 59 (H): C 174.183 174.183 174.924 -0.741 RESID 59 (H): CA 55.281 55.281 55.459 -0.178 RESID 59 (H): CB 29.081 29.081 31.131 -2.050 RESID 59 (H): H 8.163 8.163 8.445 -0.282 RESID 60 (H): N 118.841 118.841 118.369 0.472 RESID 60 (H): HA 4.630 4.630 4.406 0.224 RESID 60 (H): C 174.157 174.157 175.644 -1.487 RESID 60 (H): CA 55.340 55.340 56.080 -0.739 RESID 60 (H): CB 29.104 29.104 30.474 -1.370 RESID 60 (H): H 8.507 8.507 7.992 0.515 RESID 61 (H): N 119.636 119.636 118.492 1.144 RESID 61 (H): HA 4.654 4.654 4.474 0.180 RESID 61 (H): C 174.095 174.095 176.400 -2.305 RESID 61 (H): CA 55.329 55.329 57.437 -2.108 RESID 61 (H): CB 29.234 29.234 31.202 -1.968 RESID 61 (H): H 8.613 8.613 8.440 0.173 RESID 62 (H): N 120.286 120.286 116.036 4.250 RESID 62 (H): HA 4.660 4.660 4.800 -0.140 RESID 62 (H): C 173.928 173.928 174.969 -1.041 RESID 62 (H): CA 55.356 55.356 56.137 -0.781 RESID 62 (H): CB 29.329 29.329 29.488 -0.159 RESID 62 (H): H 8.680 8.680 8.465 0.215 RESID 63 (H): N 120.408 120.408 115.880 4.528 RESID 63 (H): HA 4.649 4.649 4.599 0.050 RESID 63 (H): C 173.437 173.437 173.876 -0.439 RESID 63 (H): CA 55.564 55.564 54.718 0.846 RESID 63 (H): CB 29.483 29.483 27.736 1.747 RESID 63 (H): H 8.541 8.541 8.303 0.238 N HA C CA CB H RESID 3 (E): -2.029 0.170 -1.997 -0.349 -1.076 0.053 RESID 4 (G): 1.569 ----- 0.346 -0.356 ----- 0.010 RESID 5 (G): 1.531 ----- 0.029 1.014 ----- 0.674 RESID 6 (D): -1.119 0.115 -0.750 -2.232 -2.029 -0.296 RESID 7 (F): 3.443 -0.353 1.925 1.811 -1.270 0.776 RESID 8 (D): -5.328 -0.077 0.394 0.952 -4.811 0.076 RESID 9 (N): 0.788 0.410 2.261 -0.647 0.836 -0.642 RESID 10 (Y): 6.377 -0.165 -0.287 0.854 -0.677 0.269 RESID 11 (Y): -1.868 0.226 -0.984 -1.949 1.378 -0.180 RESID 12 (G): 0.385 ----- -0.008 0.153 ----- -0.810 RESID 13 (A): 0.587 0.276 1.363 0.221 2.122 -0.151 RESID 14 (D): 2.411 0.407 -0.577 -1.715 0.051 -0.225 RESID 15 (N): 0.834 0.113 -0.696 -1.114 -0.678 0.354 RESID 16 (Q): 1.014 -0.026 2.422 1.733 0.718 0.255 RESID 17 (S): 1.309 -0.092 0.810 1.429 -0.937 0.638 RESID 18 (E): -1.902 0.065 0.586 -0.568 -0.476 -0.722 RESID 19 (C): -1.365 0.011 0.655 0.885 1.467 -0.260 RESID 20 (E): 3.825 0.262 1.033 -0.557 1.329 0.300 RESID 21 (Y): 4.901 -0.518 1.346 0.983 0.201 -0.157 RESID 22 (T): 1.206 -0.072 -0.286 1.303 0.273 0.018 RESID 23 (D): -1.360 0.161 -1.459 -1.896 -1.574 -0.053 RESID 24 (W): 1.063 0.212 0.025 0.787 0.617 -0.306 RESID 25 (K): 1.800 0.879 2.249 0.559 0.929 0.201 RESID 26 (S): 0.516 0.065 1.047 1.204 -0.885 -0.244 RESID 27 (S): -4.069 0.051 0.441 -0.388 0.627 -0.729 RESID 28 (G): 4.505 ----- 0.026 1.215 ----- 0.552 RESID 29 (A): 2.177 0.303 0.646 0.638 2.069 0.132 RESID 30 (L): -0.993 -0.430 -0.604 3.158 0.753 -0.222 RESID 31 (I): -4.543 -0.364 ----- 1.190 -1.339 0.263 RESID 32 (P): ----- -0.381 ----- 2.749 0.496 ----- RESID 33 (A): -1.599 -0.432 0.872 2.555 -2.180 0.105 RESID 34 (I): -1.967 -0.249 1.478 0.852 -1.630 0.700 RESID 35 (Y): -0.288 -0.196 1.721 1.023 -0.891 0.611 RESID 36 (M): 0.803 -0.130 0.667 0.113 -1.410 0.339 RESID 37 (L): 0.753 -0.144 1.952 3.157 2.211 0.501 RESID 38 (V): 0.163 -0.610 1.847 3.334 -2.300 0.336 RESID 39 (F): -3.656 -0.287 3.025 1.502 -1.753 0.494 RESID 40 (L): 4.060 0.058 2.983 2.528 1.141 1.381 RESID 41 (L): 0.170 -0.383 -0.027 1.341 -0.950 1.229 RESID 42 (G): -3.517 ----- -0.444 -1.251 ----- -0.243 RESID 43 (T): 0.327 -0.228 0.373 0.084 0.293 0.142 RESID 44 (T): -7.282 0.156 0.238 -1.924 1.070 -0.283 RESID 45 (G): 1.064 ----- 1.622 1.633 ----- 0.661 RESID 46 (N): 0.810 -0.005 1.042 1.702 -0.509 0.628 RESID 47 (G): -5.720 ----- -0.166 1.849 ----- 0.191 RESID 48 (L): -1.438 -0.711 2.480 2.674 0.517 -0.115 RESID 49 (V): 6.582 -0.487 1.421 3.460 -0.611 0.211 RESID 50 (L): -1.145 -0.728 1.236 2.216 -1.419 -0.024 RESID 51 (W): -2.214 -0.327 0.676 0.521 -0.514 0.552 RESID 52 (T): -0.197 0.280 0.594 3.512 0.992 0.391 RESID 53 (V): -0.707 -0.267 0.491 1.633 0.073 -0.057 RESID 54 (F): -1.899 -0.386 0.488 0.565 0.734 -0.326 RESID 55 (R): -1.396 -0.462 -0.689 0.289 0.165 -0.074 RESID 56 (K): -0.163 0.199 0.126 -0.580 1.640 0.387 RESID 57 (K): -1.392 0.038 -1.317 -1.680 0.697 0.262 RESID 58 (G): 0.353 ----- -0.476 -0.114 ----- 0.283 RESID 59 (H): 2.233 -0.154 -0.741 -0.178 -2.050 -0.282 RESID 60 (H): 0.472 0.224 -1.487 -0.739 -1.370 0.515 RESID 61 (H): 1.144 0.180 -2.305 -2.108 -1.968 0.173 RESID 62 (H): 4.250 -0.140 -1.041 -0.781 -0.159 0.215 RESID 63 (H): 4.528 0.050 -0.439 0.846 1.747 0.238 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 61 Average Difference: -0.160 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 67 Average Difference: 0.042 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 60 Average Difference: -0.422 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 62 Average Difference: -0.634 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 54 Average Difference: 0.195 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 61 Average Difference: -0.149 +/- 0.430 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 123.053 0.379 RESID 2 (E): HA 4.409 4.409 4.249 0.160 RESID 2 (E): C 175.510 175.510 176.206 -0.696 RESID 2 (E): CA 56.216 56.216 56.020 0.196 RESID 2 (E): CB 29.538 29.538 27.844 1.694 RESID 2 (E): H 8.824 8.824 8.549 0.275 RESID 3 (E): N 121.813 121.813 120.705 1.108 RESID 3 (E): HA 4.378 4.378 3.954 0.424 RESID 3 (E): C 176.299 176.299 177.918 -1.619 RESID 3 (E): CA 56.292 56.292 57.782 -1.490 RESID 3 (E): CB 29.452 29.452 30.155 -0.703 RESID 3 (E): H 8.546 8.546 8.461 0.085 RESID 4 (G): N 109.619 109.619 111.898 -2.279 RESID 4 (G): C 174.449 174.449 173.850 0.599 RESID 4 (G): CA 45.530 45.530 44.915 0.615 RESID 4 (G): H 8.463 8.463 8.670 -0.207 RESID 5 (G): N 108.241 108.241 109.069 -0.828 RESID 5 (G): C 173.965 173.965 173.675 0.290 RESID 5 (G): CA 45.452 45.452 44.870 0.582 RESID 5 (G): H 8.220 8.220 7.993 0.227 RESID 6 (D): N 119.184 119.184 121.192 -2.008 RESID 6 (D): HA 4.598 4.598 4.531 0.067 RESID 6 (D): C 175.801 175.801 176.392 -0.591 RESID 6 (D): CA 53.912 53.912 55.454 -1.542 RESID 6 (D): CB 39.335 39.335 41.154 -1.819 RESID 6 (D): H 8.329 8.329 8.582 -0.253 RESID 7 (F): N 119.589 119.589 119.583 0.006 RESID 7 (F): HA 4.480 4.480 4.639 -0.159 RESID 7 (F): C 175.881 175.881 175.316 0.565 RESID 7 (F): CA 58.821 58.821 58.490 0.331 RESID 7 (F): CB 39.082 39.082 39.599 -0.517 RESID 7 (F): H 8.342 8.342 7.614 0.728 RESID 8 (D): N 118.430 118.430 121.574 -3.144 RESID 8 (D): HA 4.456 4.456 4.052 0.404 RESID 8 (D): C 175.642 175.642 175.244 0.398 RESID 8 (D): CA 54.603 54.603 55.026 -0.423 RESID 8 (D): CB 38.584 38.584 41.389 -2.805 RESID 8 (D): H 8.223 8.223 8.338 -0.115 RESID 9 (N): N 117.097 117.097 120.280 -3.183 RESID 9 (N): HA 4.559 4.559 4.323 0.236 RESID 9 (N): C 175.264 175.264 173.501 1.763 RESID 9 (N): CA 53.844 53.844 53.538 0.306 RESID 9 (N): CB 38.715 38.715 39.538 -0.823 RESID 9 (N): H 8.069 8.069 8.354 -0.285 RESID 10 (Y): N 119.007 119.007 117.700 1.307 RESID 10 (Y): HA 4.349 4.349 4.575 -0.226 RESID 10 (Y): C 175.387 175.387 174.736 0.651 RESID 10 (Y): CA 59.194 59.194 58.490 0.704 RESID 10 (Y): CB 38.828 38.828 39.485 -0.657 RESID 10 (Y): H 7.901 7.901 7.822 0.079 RESID 11 (Y): N 117.992 117.992 119.934 -1.942 RESID 11 (Y): HA 4.443 4.443 4.264 0.179 RESID 11 (Y): C 175.765 175.765 176.208 -0.443 RESID 11 (Y): CA 58.372 58.372 58.151 0.221 RESID 11 (Y): CB 38.794 38.794 38.870 -0.076 RESID 11 (Y): H 7.885 7.885 7.898 -0.013 RESID 12 (G): N 108.601 108.601 110.168 -1.567 RESID 12 (G): C 173.934 173.934 174.361 -0.427 RESID 12 (G): CA 45.489 45.489 45.355 0.134 RESID 12 (G): H 7.861 7.861 8.051 -0.190 RESID 13 (A): N 122.926 122.926 121.875 1.051 RESID 13 (A): HA 4.279 4.279 4.215 0.064 RESID 13 (A): C 177.457 177.457 178.611 -1.154 RESID 13 (A): CA 52.782 52.782 53.396 -0.614 RESID 13 (A): CB 19.447 19.447 19.430 0.017 RESID 13 (A): H 7.985 7.985 8.007 -0.022 RESID 14 (D): N 117.380 117.380 117.812 -0.432 RESID 14 (D): HA 4.640 4.640 4.368 0.272 RESID 14 (D): C 175.428 175.428 178.163 -2.735 RESID 14 (D): CA 53.672 53.672 56.583 -2.911 RESID 14 (D): CB 39.365 39.365 40.624 -1.259 RESID 14 (D): H 8.330 8.330 8.643 -0.313 RESID 15 (N): N 118.465 118.465 116.086 2.379 RESID 15 (N): HA 4.639 4.639 4.493 0.146 RESID 15 (N): C 175.467 175.467 176.092 -0.625 RESID 15 (N): CA 53.657 53.657 55.076 -1.419 RESID 15 (N): CB 38.968 38.968 38.828 0.140 RESID 15 (N): H 8.207 8.207 7.633 0.574 RESID 16 (Q): N 119.741 119.741 117.394 2.347 RESID 16 (Q): HA 4.315 4.315 4.531 -0.216 RESID 16 (Q): C 176.350 176.350 175.207 1.143 RESID 16 (Q): CA 56.640 56.640 55.403 1.237 RESID 16 (Q): CB 29.096 29.096 28.626 0.470 RESID 16 (Q): H 8.292 8.292 7.784 0.508 RESID 17 (S): N 115.772 115.772 115.476 0.296 RESID 17 (S): HA 4.390 4.390 4.654 -0.264 RESID 17 (S): C 174.799 174.799 173.077 1.722 RESID 17 (S): CA 59.165 59.165 56.764 2.401 RESID 17 (S): CB 63.651 63.651 65.010 -1.359 RESID 17 (S): H 8.224 8.224 7.663 0.561 RESID 18 (E): N 121.211 121.211 121.038 0.173 RESID 18 (E): HA 4.318 4.318 4.263 0.055 RESID 18 (E): C 176.201 176.201 175.515 0.686 RESID 18 (E): CA 56.725 56.725 58.183 -1.458 RESID 18 (E): CB 28.965 28.965 29.480 -0.514 RESID 18 (E): H 8.285 8.285 8.764 -0.479 RESID 19 (C): N 118.653 118.653 121.802 -3.149 RESID 19 (C): HA 4.423 4.423 4.509 -0.086 RESID 19 (C): C 174.698 174.698 174.090 0.608 RESID 19 (C): CA 59.075 59.075 59.175 -0.100 RESID 19 (C): CB 27.850 27.850 29.384 -1.534 RESID 19 (C): H 8.202 8.202 8.487 -0.285 RESID 20 (E): N 121.851 121.851 118.795 3.056 RESID 20 (E): HA 4.265 4.265 4.233 0.032 RESID 20 (E): C 176.100 176.100 175.088 1.012 RESID 20 (E): CA 56.822 56.822 55.855 0.967 RESID 20 (E): CB 28.976 28.976 30.503 -1.526 RESID 20 (E): H 8.349 8.349 8.148 0.201 RESID 21 (Y): N 118.491 118.491 118.472 0.019 RESID 21 (Y): HA 4.418 4.418 5.023 -0.605 RESID 21 (Y): C 175.881 175.881 175.247 0.634 RESID 21 (Y): CA 58.731 58.731 58.246 0.485 RESID 21 (Y): CB 38.626 38.626 39.018 -0.392 RESID 21 (Y): H 7.974 7.974 7.808 0.166 RESID 22 (T): N 112.161 112.161 112.350 -0.189 RESID 22 (T): HA 4.105 4.105 4.397 -0.292 RESID 22 (T): C 174.666 174.666 174.053 0.613 RESID 22 (T): CA 63.190 63.190 63.319 -0.130 RESID 22 (T): CB 69.306 69.306 69.332 -0.026 RESID 22 (T): H 7.747 7.747 8.000 -0.253 RESID 23 (D): N 120.529 120.529 123.978 -3.449 RESID 23 (D): HA 4.654 4.654 4.749 -0.095 RESID 23 (D): C 176.119 176.119 175.804 0.315 RESID 23 (D): CA 53.903 53.903 54.245 -0.342 RESID 23 (D): CB 39.138 39.138 40.229 -1.091 RESID 23 (D): H 8.114 8.114 8.505 -0.391 RESID 24 (W): N 121.466 121.466 116.252 5.214 RESID 24 (W): HA 4.476 4.476 4.863 -0.387 RESID 24 (W): C 176.578 176.578 175.232 1.346 RESID 24 (W): CA 58.311 58.311 55.141 3.170 RESID 24 (W): CB 29.186 29.186 28.588 0.598 RESID 24 (W): H 8.034 8.034 7.423 0.611 RESID 25 (K): N 119.430 119.430 122.540 -3.110 RESID 25 (K): HA 4.045 4.045 3.424 0.621 RESID 25 (K): C 176.798 176.798 176.231 0.567 RESID 25 (K): CA 57.761 57.761 58.905 -1.144 RESID 25 (K): CB 32.409 32.409 32.316 0.093 RESID 25 (K): H 7.880 7.880 7.653 0.227 RESID 26 (S): N 113.780 113.780 110.581 3.199 RESID 26 (S): HA 4.461 4.461 4.319 0.142 RESID 26 (S): C 174.957 174.957 173.925 1.032 RESID 26 (S): CA 58.760 58.760 57.738 1.022 RESID 26 (S): CB 63.889 63.889 63.722 0.167 RESID 26 (S): H 7.893 7.893 8.014 -0.121 RESID 27 (S): N 116.730 116.730 118.052 -1.322 RESID 27 (S): HA 4.328 4.328 4.302 0.026 RESID 27 (S): C 175.563 175.563 174.151 1.412 RESID 27 (S): CA 59.856 59.856 58.474 1.382 RESID 27 (S): CB 63.819 63.819 62.443 1.376 RESID 27 (S): H 8.137 8.137 8.546 -0.409 RESID 28 (G): N 110.734 110.734 106.227 4.507 RESID 28 (G): C 174.314 174.314 173.817 0.497 RESID 28 (G): CA 46.125 46.125 44.957 1.168 RESID 28 (G): H 8.477 8.477 7.809 0.668 RESID 29 (A): N 121.690 121.690 122.357 -0.667 RESID 29 (A): HA 4.289 4.289 4.630 -0.341 RESID 29 (A): C 177.330 177.330 178.677 -1.347 RESID 29 (A): CA 53.174 53.174 54.525 -1.351 RESID 29 (A): CB 19.884 19.884 19.181 0.703 RESID 29 (A): H 8.189 8.189 8.133 0.056 RESID 30 (L): N 117.292 117.292 115.472 1.820 RESID 30 (L): HA 4.079 4.079 4.706 -0.627 RESID 30 (L): C 177.377 177.377 177.724 -0.347 RESID 30 (L): CA 58.234 58.234 56.385 1.849 RESID 30 (L): CB 42.414 42.414 42.054 0.360 RESID 30 (L): H 7.873 7.873 7.989 -0.116 RESID 31 (I): N 116.517 116.517 119.831 -3.314 RESID 31 (I): HA 3.883 3.883 4.124 -0.241 RESID 31 (I): CA 66.266 66.266 65.386 0.880 RESID 31 (I): CB 34.756 34.756 35.227 -0.471 RESID 31 (I): H 8.262 8.262 8.012 0.250 RESID 32 (P): HA 4.212 4.212 4.574 -0.362 RESID 32 (P): CA 65.993 65.993 63.103 2.890 RESID 32 (P): CB 30.992 30.992 30.350 0.642 RESID 33 (A): N 118.208 118.208 120.665 -2.457 RESID 33 (A): HA 4.066 4.066 4.505 -0.439 RESID 33 (A): C 178.814 178.814 178.005 0.809 RESID 33 (A): CA 55.689 55.689 53.003 2.686 RESID 33 (A): CB 18.379 18.379 20.645 -2.266 RESID 33 (A): H 7.613 7.613 7.574 0.039 RESID 34 (I): N 117.730 117.730 117.972 -0.242 RESID 34 (I): HA 3.665 3.665 4.151 -0.486 RESID 34 (I): C 177.826 177.826 176.816 1.010 RESID 34 (I): CA 65.154 65.154 63.670 1.484 RESID 34 (I): CB 37.283 37.283 39.322 -2.039 RESID 34 (I): H 8.259 8.259 7.900 0.359 RESID 35 (Y): N 118.693 118.693 120.545 -1.852 RESID 35 (Y): HA 4.093 4.093 4.367 -0.274 RESID 35 (Y): C 177.885 177.885 176.803 1.082 RESID 35 (Y): CA 61.638 61.638 61.907 -0.269 RESID 35 (Y): CB 37.924 37.924 39.296 -1.372 RESID 35 (Y): H 8.347 8.347 7.835 0.512 RESID 36 (M): N 117.356 117.356 119.709 -2.353 RESID 36 (M): HA 4.220 4.220 4.335 -0.115 RESID 36 (M): C 177.903 177.903 176.935 0.968 RESID 36 (M): CA 58.653 58.653 59.087 -0.434 RESID 36 (M): CB 32.172 32.172 32.955 -0.783 RESID 36 (M): H 8.252 8.252 7.920 0.332 RESID 37 (L): N 119.978 119.978 116.388 3.590 RESID 37 (L): HA 4.028 4.028 4.217 -0.189 RESID 37 (L): C 178.393 178.393 176.835 1.558 RESID 37 (L): CA 58.642 58.642 55.649 2.993 RESID 37 (L): CB 41.989 41.989 40.713 1.276 RESID 37 (L): H 8.301 8.301 7.883 0.418 RESID 38 (V): N 117.991 117.991 115.584 2.407 RESID 38 (V): HA 3.502 3.502 4.036 -0.534 RESID 38 (V): C 177.962 177.962 176.085 1.877 RESID 38 (V): CA 67.155 67.155 62.904 4.251 RESID 38 (V): CB 31.415 31.415 34.295 -2.880 RESID 38 (V): H 8.414 8.414 7.177 1.237 RESID 39 (F): N 119.830 119.830 122.653 -2.823 RESID 39 (F): HA 4.178 4.178 4.046 0.132 RESID 39 (F): C 178.233 178.233 175.936 2.297 RESID 39 (F): CA 61.503 61.503 61.522 -0.019 RESID 39 (F): CB 39.058 39.058 39.731 -0.673 RESID 39 (F): H 8.337 8.337 7.649 0.688 RESID 40 (L): N 119.985 119.985 113.147 6.838 RESID 40 (L): HA 3.966 3.966 3.881 0.085 RESID 40 (L): C 179.279 179.279 176.444 2.835 RESID 40 (L): CA 57.872 57.872 55.676 2.196 RESID 40 (L): CB 42.387 42.387 41.605 0.782 RESID 40 (L): H 8.603 8.603 7.388 1.215 RESID 41 (L): N 118.649 118.649 117.242 1.407 RESID 41 (L): HA 4.044 4.044 4.552 -0.508 RESID 41 (L): C 178.670 178.670 177.414 1.256 RESID 41 (L): CA 57.683 57.683 54.754 2.929 RESID 41 (L): CB 41.931 41.931 43.331 -1.400 RESID 41 (L): H 8.486 8.486 6.944 1.542 RESID 42 (G): N 105.262 105.262 108.286 -3.024 RESID 42 (G): C 174.814 174.814 174.799 0.015 RESID 42 (G): CA 46.405 46.405 46.960 -0.555 RESID 42 (G): H 8.289 8.289 8.306 -0.017 RESID 43 (T): N 111.955 111.955 112.300 -0.345 RESID 43 (T): HA 4.243 4.243 4.379 -0.136 RESID 43 (T): C 175.888 175.888 176.129 -0.241 RESID 43 (T): CA 63.505 63.505 62.962 0.542 RESID 43 (T): CB 69.598 69.598 69.069 0.529 RESID 43 (T): H 7.891 7.891 7.801 0.090 RESID 44 (T): N 111.997 111.997 119.665 -7.668 RESID 44 (T): HA 4.320 4.320 4.041 0.279 RESID 44 (T): C 175.543 175.543 176.030 -0.487 RESID 44 (T): CA 63.009 63.009 67.137 -4.128 RESID 44 (T): CB 69.881 69.881 68.703 1.178 RESID 44 (T): H 7.740 7.740 8.086 -0.346 RESID 45 (G): N 109.564 109.564 105.905 3.659 RESID 45 (G): C 174.928 174.928 174.299 0.629 RESID 45 (G): CA 46.420 46.420 45.676 0.744 RESID 45 (G): H 8.243 8.243 8.649 -0.406 RESID 46 (N): N 117.851 117.851 118.642 -0.791 RESID 46 (N): HA 4.717 4.717 4.787 -0.070 RESID 46 (N): C 176.127 176.127 173.831 2.296 RESID 46 (N): CA 54.614 54.614 53.125 1.489 RESID 46 (N): CB 39.311 39.311 39.336 -0.024 RESID 46 (N): H 8.170 8.170 7.433 0.737 RESID 47 (G): N 108.287 108.287 108.824 -0.537 RESID 47 (G): C 174.612 174.612 174.173 0.439 RESID 47 (G): CA 47.241 47.241 45.414 1.827 RESID 47 (G): H 8.663 8.663 8.422 0.241 RESID 48 (L): N 120.479 120.479 121.324 -0.845 RESID 48 (L): HA 4.268 4.268 4.827 -0.559 RESID 48 (L): C 179.407 179.407 177.583 1.824 RESID 48 (L): CA 57.592 57.592 55.563 2.029 RESID 48 (L): CB 41.738 41.738 42.342 -0.604 RESID 48 (L): H 8.149 8.149 7.471 0.678 RESID 49 (V): N 119.968 119.968 117.936 2.032 RESID 49 (V): HA 3.816 3.816 3.917 -0.101 RESID 49 (V): C 177.444 177.444 176.626 0.818 RESID 49 (V): CA 65.943 65.943 65.163 0.780 RESID 49 (V): CB 31.678 31.678 31.805 -0.127 RESID 49 (V): H 7.969 7.969 7.912 0.057 RESID 50 (L): N 119.329 119.329 115.559 3.770 RESID 50 (L): HA 4.012 4.012 4.610 -0.598 RESID 50 (L): C 178.085 178.085 177.760 0.325 RESID 50 (L): CA 57.917 57.917 55.908 2.009 RESID 50 (L): CB 41.706 41.706 41.671 0.035 RESID 50 (L): H 7.814 7.814 7.691 0.123 RESID 51 (W): N 118.186 118.186 122.223 -4.037 RESID 51 (W): HA 4.489 4.489 4.631 -0.142 RESID 51 (W): C 177.377 177.377 178.157 -0.780 RESID 51 (W): CA 60.058 60.058 59.759 0.299 RESID 51 (W): CB 29.781 29.781 29.508 0.273 RESID 51 (W): H 8.125 8.125 7.710 0.415 RESID 52 (T): N 113.180 113.180 114.681 -1.501 RESID 52 (T): HA 3.787 3.787 2.675 1.112 RESID 52 (T): C 176.309 176.309 176.066 0.243 RESID 52 (T): CA 66.473 66.473 65.592 0.881 RESID 52 (T): CB 68.865 68.865 67.922 0.943 RESID 52 (T): H 8.079 8.079 7.951 0.128 RESID 53 (V): N 119.953 119.953 119.079 0.874 RESID 53 (V): HA 3.648 3.648 3.790 -0.142 RESID 53 (V): C 177.252 177.252 176.678 0.574 RESID 53 (V): CA 66.086 66.086 65.041 1.045 RESID 53 (V): CB 31.704 31.704 31.542 0.162 RESID 53 (V): H 7.913 7.913 7.678 0.235 RESID 54 (F): N 118.204 118.204 119.348 -1.144 RESID 54 (F): HA 4.247 4.247 4.273 -0.026 RESID 54 (F): C 177.144 177.144 175.331 1.813 RESID 54 (F): CA 60.454 60.454 59.381 1.073 RESID 54 (F): CB 39.116 39.116 38.715 0.401 RESID 54 (F): H 8.030 8.030 8.436 -0.406 RESID 55 (R): N 117.725 117.725 118.216 -0.491 RESID 55 (R): HA 3.884 3.884 4.328 -0.444 RESID 55 (R): C 177.443 177.443 176.679 0.764 RESID 55 (R): CA 57.554 57.554 57.145 0.409 RESID 55 (R): CB 29.807 29.807 30.535 -0.728 RESID 55 (R): H 8.034 8.034 7.401 0.633 RESID 56 (K): N 118.622 118.622 118.521 0.101 RESID 56 (K): HA 4.164 4.164 4.103 0.061 RESID 56 (K): C 177.418 177.418 178.618 -1.200 RESID 56 (K): CA 57.517 57.517 57.691 -0.174 RESID 56 (K): CB 32.808 32.808 31.858 0.950 RESID 56 (K): H 7.804 7.804 7.656 0.148 RESID 57 (K): N 118.937 118.937 124.275 -5.338 RESID 57 (K): HA 4.258 4.258 4.262 -0.004 RESID 57 (K): C 177.029 177.029 176.057 0.972 RESID 57 (K): CA 56.610 56.610 55.696 0.914 RESID 57 (K): CB 32.878 32.878 30.718 2.160 RESID 57 (K): H 7.974 7.974 7.565 0.409 RESID 58 (G): N 107.785 107.785 108.823 -1.038 RESID 58 (G): C 173.543 173.543 174.404 -0.861 RESID 58 (G): CA 45.473 45.473 45.142 0.331 RESID 58 (G): H 8.136 8.136 8.159 -0.023 RESID 59 (H): N 117.024 117.024 117.010 0.014 RESID 59 (H): HA 4.622 4.622 4.028 0.594 RESID 59 (H): C 174.183 174.183 175.255 -1.072 RESID 59 (H): CA 55.281 55.281 56.907 -1.626 RESID 59 (H): CB 29.081 29.081 28.364 0.717 RESID 59 (H): H 8.163 8.163 8.475 -0.312 RESID 60 (H): N 118.841 118.841 116.086 2.755 RESID 60 (H): HA 4.630 4.630 4.655 -0.025 RESID 60 (H): C 174.157 174.157 175.644 -1.487 RESID 60 (H): CA 55.340 55.340 55.426 -0.086 RESID 60 (H): CB 29.104 29.104 30.200 -1.096 RESID 60 (H): H 8.507 8.507 8.335 0.172 RESID 61 (H): N 119.636 119.636 118.207 1.429 RESID 61 (H): HA 4.654 4.654 4.101 0.553 RESID 61 (H): C 174.095 174.095 175.525 -1.430 RESID 61 (H): CA 55.329 55.329 57.415 -2.086 RESID 61 (H): CB 29.234 29.234 30.242 -1.008 RESID 61 (H): H 8.613 8.613 8.328 0.285 RESID 62 (H): N 120.286 120.286 119.428 0.858 RESID 62 (H): HA 4.660 4.660 4.525 0.135 RESID 62 (H): C 173.928 173.928 174.776 -0.848 RESID 62 (H): CA 55.356 55.356 58.239 -2.883 RESID 62 (H): CB 29.329 29.329 30.320 -0.991 RESID 62 (H): H 8.680 8.680 8.558 0.122 RESID 63 (H): N 120.408 120.408 113.306 7.102 RESID 63 (H): HA 4.649 4.649 4.701 -0.052 RESID 63 (H): C 173.437 173.437 174.055 -0.618 RESID 63 (H): CA 55.564 55.564 54.775 0.789 RESID 63 (H): CB 29.483 29.483 28.276 1.207 RESID 63 (H): H 8.541 8.541 8.192 0.349 N HA C CA CB H RESID 3 (E): 1.108 0.424 -1.619 -1.490 -0.703 0.085 RESID 4 (G): -2.279 ----- 0.599 0.615 ----- -0.207 RESID 5 (G): -0.828 ----- 0.290 0.582 ----- 0.227 RESID 6 (D): -2.008 0.067 -0.591 -1.542 -1.819 -0.253 RESID 7 (F): 0.006 -0.159 0.565 0.331 -0.517 0.728 RESID 8 (D): -3.144 0.404 0.398 -0.423 -2.805 -0.115 RESID 9 (N): -3.183 0.236 1.763 0.306 -0.823 -0.285 RESID 10 (Y): 1.307 -0.226 0.651 0.704 -0.657 0.079 RESID 11 (Y): -1.942 0.179 -0.443 0.221 -0.076 -0.013 RESID 12 (G): -1.567 ----- -0.427 0.134 ----- -0.190 RESID 13 (A): 1.051 0.064 -1.154 -0.614 0.017 -0.022 RESID 14 (D): -0.432 0.272 -2.735 -2.911 -1.259 -0.313 RESID 15 (N): 2.379 0.146 -0.625 -1.419 0.140 0.574 RESID 16 (Q): 2.347 -0.216 1.143 1.237 0.470 0.508 RESID 17 (S): 0.296 -0.264 1.722 2.401 -1.359 0.561 RESID 18 (E): 0.173 0.055 0.686 -1.458 -0.514 -0.479 RESID 19 (C): -3.149 -0.086 0.608 -0.100 -1.534 -0.285 RESID 20 (E): 3.056 0.032 1.012 0.967 -1.526 0.201 RESID 21 (Y): 0.019 -0.605 0.634 0.485 -0.392 0.166 RESID 22 (T): -0.189 -0.292 0.613 -0.130 -0.026 -0.253 RESID 23 (D): -3.449 -0.095 0.315 -0.342 -1.091 -0.391 RESID 24 (W): 5.214 -0.387 1.346 3.170 0.598 0.611 RESID 25 (K): -3.110 0.621 0.567 -1.144 0.093 0.227 RESID 26 (S): 3.199 0.142 1.032 1.022 0.167 -0.121 RESID 27 (S): -1.322 0.026 1.412 1.382 1.376 -0.409 RESID 28 (G): 4.507 ----- 0.497 1.168 ----- 0.668 RESID 29 (A): -0.667 -0.341 -1.347 -1.351 0.703 0.056 RESID 30 (L): 1.820 -0.627 -0.347 1.849 0.360 -0.116 RESID 31 (I): -3.314 -0.241 ----- 0.880 -0.471 0.250 RESID 32 (P): ----- -0.362 ----- 2.890 0.642 ----- RESID 33 (A): -2.457 -0.439 0.809 2.686 -2.266 0.039 RESID 34 (I): -0.242 -0.486 1.010 1.484 -2.039 0.359 RESID 35 (Y): -1.852 -0.274 1.082 -0.269 -1.372 0.512 RESID 36 (M): -2.353 -0.115 0.968 -0.434 -0.783 0.332 RESID 37 (L): 3.590 -0.189 1.558 2.993 1.276 0.418 RESID 38 (V): 2.407 -0.534 1.877 4.251 -2.880 1.237 RESID 39 (F): -2.823 0.132 2.297 -0.019 -0.673 0.688 RESID 40 (L): 6.838 0.085 2.835 2.196 0.782 1.215 RESID 41 (L): 1.407 -0.508 1.256 2.929 -1.400 1.542 RESID 42 (G): -3.024 ----- 0.015 -0.555 ----- -0.017 RESID 43 (T): -0.345 -0.136 -0.241 0.542 0.529 0.090 RESID 44 (T): -7.668 0.279 -0.487 -4.128 1.178 -0.346 RESID 45 (G): 3.659 ----- 0.629 0.744 ----- -0.406 RESID 46 (N): -0.791 -0.070 2.296 1.489 -0.024 0.737 RESID 47 (G): -0.537 ----- 0.439 1.827 ----- 0.241 RESID 48 (L): -0.845 -0.559 1.824 2.029 -0.604 0.678 RESID 49 (V): 2.032 -0.101 0.818 0.780 -0.127 0.057 RESID 50 (L): 3.770 -0.598 0.325 2.009 0.035 0.123 RESID 51 (W): -4.037 -0.142 -0.780 0.299 0.273 0.415 RESID 52 (T): -1.501 1.112 0.243 0.881 0.943 0.128 RESID 53 (V): 0.874 -0.142 0.574 1.045 0.162 0.235 RESID 54 (F): -1.144 -0.026 1.813 1.073 0.401 -0.406 RESID 55 (R): -0.491 -0.444 0.764 0.409 -0.728 0.633 RESID 56 (K): 0.101 0.061 -1.200 -0.174 0.950 0.148 RESID 57 (K): -5.338 -0.004 0.972 0.914 2.160 0.409 RESID 58 (G): -1.038 ----- -0.861 0.331 ----- -0.023 RESID 59 (H): 0.014 0.594 -1.072 -1.626 0.717 -0.312 RESID 60 (H): 2.755 -0.025 -1.487 -0.086 -1.096 0.172 RESID 61 (H): 1.429 0.553 -1.430 -2.086 -1.008 0.285 RESID 62 (H): 0.858 0.135 -0.848 -2.883 -0.991 0.122 RESID 63 (H): 7.102 -0.052 -0.618 0.789 1.207 0.349 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 61 Average Difference: 0.055 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 67 Average Difference: 0.032 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 60 Average Difference: -0.354 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 62 Average Difference: -0.436 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 54 Average Difference: 0.272 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 61 Average Difference: -0.187 +/- 0.423 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 124.279 -0.847 RESID 2 (E): HA 4.409 4.409 4.447 -0.038 RESID 2 (E): C 175.510 175.510 175.861 -0.351 RESID 2 (E): CA 56.216 56.216 55.950 0.266 RESID 2 (E): CB 29.538 29.538 29.380 0.159 RESID 2 (E): H 8.824 8.824 8.665 0.159 RESID 3 (E): N 121.813 121.813 123.077 -1.264 RESID 3 (E): HA 4.378 4.378 4.178 0.200 RESID 3 (E): C 176.299 176.299 176.789 -0.490 RESID 3 (E): CA 56.292 56.292 56.948 -0.656 RESID 3 (E): CB 29.452 29.452 29.895 -0.443 RESID 3 (E): H 8.546 8.546 8.361 0.185 RESID 4 (G): N 109.619 109.619 113.227 -3.608 RESID 4 (G): C 174.449 174.449 173.956 0.493 RESID 4 (G): CA 45.530 45.530 44.983 0.547 RESID 4 (G): H 8.463 8.463 8.503 -0.040 RESID 5 (G): N 108.241 108.241 107.417 0.824 RESID 5 (G): C 173.965 173.965 173.886 0.079 RESID 5 (G): CA 45.452 45.452 44.187 1.265 RESID 5 (G): H 8.220 8.220 7.634 0.586 RESID 6 (D): N 119.184 119.184 118.541 0.643 RESID 6 (D): HA 4.598 4.598 3.463 1.135 RESID 6 (D): C 175.801 175.801 173.935 1.866 RESID 6 (D): CA 53.912 53.912 54.275 -0.363 RESID 6 (D): CB 39.335 39.335 40.373 -1.038 RESID 6 (D): H 8.329 8.329 8.214 0.115 RESID 7 (F): N 119.589 119.589 113.656 5.933 RESID 7 (F): HA 4.480 4.480 4.240 0.240 RESID 7 (F): C 175.881 175.881 174.852 1.029 RESID 7 (F): CA 58.821 58.821 57.791 1.030 RESID 7 (F): CB 39.082 39.082 38.203 0.879 RESID 7 (F): H 8.342 8.342 7.701 0.641 RESID 8 (D): N 118.430 118.430 123.038 -4.608 RESID 8 (D): HA 4.456 4.456 4.832 -0.376 RESID 8 (D): C 175.642 175.642 175.146 0.496 RESID 8 (D): CA 54.603 54.603 54.184 0.419 RESID 8 (D): CB 38.584 38.584 42.045 -3.461 RESID 8 (D): H 8.223 8.223 8.545 -0.322 RESID 9 (N): N 117.097 117.097 121.994 -4.897 RESID 9 (N): HA 4.559 4.559 4.842 -0.283 RESID 9 (N): C 175.264 175.264 176.854 -1.590 RESID 9 (N): CA 53.844 53.844 53.075 0.769 RESID 9 (N): CB 38.715 38.715 39.639 -0.924 RESID 9 (N): H 8.069 8.069 8.870 -0.801 RESID 10 (Y): N 119.007 119.007 117.809 1.198 RESID 10 (Y): HA 4.349 4.349 4.149 0.200 RESID 10 (Y): C 175.387 175.387 174.618 0.769 RESID 10 (Y): CA 59.194 59.194 60.264 -1.070 RESID 10 (Y): CB 38.828 38.828 37.565 1.263 RESID 10 (Y): H 7.901 7.901 8.339 -0.438 RESID 11 (Y): N 117.992 117.992 118.923 -0.931 RESID 11 (Y): HA 4.443 4.443 4.224 0.219 RESID 11 (Y): C 175.765 175.765 176.427 -0.662 RESID 11 (Y): CA 58.372 58.372 59.512 -1.140 RESID 11 (Y): CB 38.794 38.794 38.660 0.134 RESID 11 (Y): H 7.885 7.885 8.136 -0.251 RESID 12 (G): N 108.601 108.601 106.263 2.338 RESID 12 (G): C 173.934 173.934 173.819 0.115 RESID 12 (G): CA 45.489 45.489 45.707 -0.218 RESID 12 (G): H 7.861 7.861 8.349 -0.488 RESID 13 (A): N 122.926 122.926 121.612 1.314 RESID 13 (A): HA 4.279 4.279 4.323 -0.044 RESID 13 (A): C 177.457 177.457 177.470 -0.013 RESID 13 (A): CA 52.782 52.782 51.747 1.035 RESID 13 (A): CB 19.447 19.447 19.684 -0.237 RESID 13 (A): H 7.985 7.985 7.668 0.317 RESID 14 (D): N 117.380 117.380 117.619 -0.239 RESID 14 (D): HA 4.640 4.640 4.414 0.226 RESID 14 (D): C 175.428 175.428 176.434 -1.006 RESID 14 (D): CA 53.672 53.672 55.785 -2.113 RESID 14 (D): CB 39.365 39.365 40.400 -1.035 RESID 14 (D): H 8.330 8.330 8.839 -0.509 RESID 15 (N): N 118.465 118.465 116.552 1.913 RESID 15 (N): HA 4.639 4.639 4.707 -0.068 RESID 15 (N): C 175.467 175.467 175.812 -0.345 RESID 15 (N): CA 53.657 53.657 54.734 -1.077 RESID 15 (N): CB 38.968 38.968 39.138 -0.170 RESID 15 (N): H 8.207 8.207 8.630 -0.423 RESID 16 (Q): N 119.741 119.741 118.613 1.128 RESID 16 (Q): HA 4.315 4.315 4.581 -0.266 RESID 16 (Q): C 176.350 176.350 175.233 1.117 RESID 16 (Q): CA 56.640 56.640 55.507 1.133 RESID 16 (Q): CB 29.096 29.096 28.810 0.286 RESID 16 (Q): H 8.292 8.292 8.339 -0.047 RESID 17 (S): N 115.772 115.772 116.330 -0.558 RESID 17 (S): HA 4.390 4.390 4.685 -0.295 RESID 17 (S): C 174.799 174.799 173.230 1.569 RESID 17 (S): CA 59.165 59.165 57.158 2.007 RESID 17 (S): CB 63.651 63.651 65.637 -1.986 RESID 17 (S): H 8.224 8.224 7.736 0.488 RESID 18 (E): N 121.211 121.211 120.621 0.590 RESID 18 (E): HA 4.318 4.318 4.139 0.179 RESID 18 (E): C 176.201 176.201 175.198 1.003 RESID 18 (E): CA 56.725 56.725 57.451 -0.726 RESID 18 (E): CB 28.965 28.965 29.787 -0.822 RESID 18 (E): H 8.285 8.285 8.719 -0.434 RESID 19 (C): N 118.653 118.653 123.041 -4.388 RESID 19 (C): HA 4.423 4.423 4.197 0.226 RESID 19 (C): C 174.698 174.698 174.250 0.448 RESID 19 (C): CA 59.075 59.075 59.615 -0.540 RESID 19 (C): CB 27.850 27.850 29.141 -1.291 RESID 19 (C): H 8.202 8.202 7.351 0.851 RESID 20 (E): N 121.851 121.851 116.723 5.128 RESID 20 (E): HA 4.265 4.265 4.349 -0.084 RESID 20 (E): C 176.100 176.100 175.056 1.044 RESID 20 (E): CA 56.822 56.822 56.020 0.802 RESID 20 (E): CB 28.976 28.976 30.201 -1.225 RESID 20 (E): H 8.349 8.349 6.955 1.394 RESID 21 (Y): N 118.491 118.491 118.229 0.262 RESID 21 (Y): HA 4.418 4.418 4.887 -0.469 RESID 21 (Y): C 175.881 175.881 176.233 -0.352 RESID 21 (Y): CA 58.731 58.731 56.867 1.864 RESID 21 (Y): CB 38.626 38.626 38.618 0.008 RESID 21 (Y): H 7.974 7.974 7.678 0.296 RESID 22 (T): N 112.161 112.161 111.568 0.593 RESID 22 (T): HA 4.105 4.105 4.474 -0.369 RESID 22 (T): C 174.666 174.666 174.230 0.436 RESID 22 (T): CA 63.190 63.190 62.571 0.619 RESID 22 (T): CB 69.306 69.306 69.121 0.186 RESID 22 (T): H 7.747 7.747 7.723 0.025 RESID 23 (D): N 120.529 120.529 123.336 -2.807 RESID 23 (D): HA 4.654 4.654 4.484 0.170 RESID 23 (D): C 176.119 176.119 175.960 0.159 RESID 23 (D): CA 53.903 53.903 54.499 -0.596 RESID 23 (D): CB 39.138 39.138 39.594 -0.456 RESID 23 (D): H 8.114 8.114 8.550 -0.436 RESID 24 (W): N 121.466 121.466 115.362 6.104 RESID 24 (W): HA 4.476 4.476 4.711 -0.235 RESID 24 (W): C 176.578 176.578 174.794 1.784 RESID 24 (W): CA 58.311 58.311 54.110 4.201 RESID 24 (W): CB 29.186 29.186 29.884 -0.698 RESID 24 (W): H 8.034 8.034 6.958 1.076 RESID 25 (K): N 119.430 119.430 124.894 -5.464 RESID 25 (K): HA 4.045 4.045 3.199 0.846 RESID 25 (K): C 176.798 176.798 175.627 1.171 RESID 25 (K): CA 57.761 57.761 56.967 0.795 RESID 25 (K): CB 32.409 32.409 31.698 0.711 RESID 25 (K): H 7.880 7.880 7.255 0.625 RESID 26 (S): N 113.780 113.780 121.684 -7.904 RESID 26 (S): HA 4.461 4.461 4.539 -0.078 RESID 26 (S): C 174.957 174.957 173.741 1.216 RESID 26 (S): CA 58.760 58.760 57.611 1.149 RESID 26 (S): CB 63.889 63.889 63.173 0.716 RESID 26 (S): H 7.893 7.893 7.794 0.099 RESID 27 (S): N 116.730 116.730 122.119 -5.389 RESID 27 (S): HA 4.328 4.328 4.263 0.065 RESID 27 (S): C 175.563 175.563 175.910 -0.347 RESID 27 (S): CA 59.856 59.856 60.615 -0.759 RESID 27 (S): CB 63.819 63.819 63.408 0.410 RESID 27 (S): H 8.137 8.137 8.294 -0.157 RESID 28 (G): N 110.734 110.734 109.277 1.457 RESID 28 (G): C 174.314 174.314 173.915 0.399 RESID 28 (G): CA 46.125 46.125 45.096 1.029 RESID 28 (G): H 8.477 8.477 8.417 0.060 RESID 29 (A): N 121.690 121.690 120.181 1.509 RESID 29 (A): HA 4.289 4.289 4.047 0.242 RESID 29 (A): C 177.330 177.330 176.492 0.838 RESID 29 (A): CA 53.174 53.174 53.152 0.022 RESID 29 (A): CB 19.884 19.884 17.341 2.543 RESID 29 (A): H 8.189 8.189 8.133 0.056 RESID 30 (L): N 117.292 117.292 111.302 5.990 RESID 30 (L): HA 4.079 4.079 4.553 -0.474 RESID 30 (L): C 177.377 177.377 176.393 0.984 RESID 30 (L): CA 58.234 58.234 54.853 3.381 RESID 30 (L): CB 42.414 42.414 42.061 0.353 RESID 30 (L): H 7.873 7.873 7.784 0.089 RESID 31 (I): N 116.517 116.517 123.448 -6.931 RESID 31 (I): HA 3.883 3.883 4.053 -0.170 RESID 31 (I): CA 66.266 66.266 65.355 0.911 RESID 31 (I): CB 34.756 34.756 36.436 -1.680 RESID 31 (I): H 8.262 8.262 8.197 0.065 RESID 32 (P): HA 4.212 4.212 4.278 -0.066 RESID 32 (P): CA 65.993 65.993 65.097 0.896 RESID 32 (P): CB 30.992 30.992 30.895 0.097 RESID 33 (A): N 118.208 118.208 121.056 -2.848 RESID 33 (A): HA 4.066 4.066 4.313 -0.247 RESID 33 (A): C 178.814 178.814 179.043 -0.229 RESID 33 (A): CA 55.689 55.689 53.827 1.862 RESID 33 (A): CB 18.379 18.379 19.097 -0.718 RESID 33 (A): H 7.613 7.613 7.262 0.351 RESID 34 (I): N 117.730 117.730 117.617 0.113 RESID 34 (I): HA 3.665 3.665 3.604 0.061 RESID 34 (I): C 177.826 177.826 177.463 0.363 RESID 34 (I): CA 65.154 65.154 64.765 0.389 RESID 34 (I): CB 37.283 37.283 37.650 -0.367 RESID 34 (I): H 8.259 8.259 7.663 0.596 RESID 35 (Y): N 118.693 118.693 119.810 -1.117 RESID 35 (Y): HA 4.093 4.093 4.307 -0.214 RESID 35 (Y): C 177.885 177.885 177.530 0.355 RESID 35 (Y): CA 61.638 61.638 61.245 0.393 RESID 35 (Y): CB 37.924 37.924 38.820 -0.896 RESID 35 (Y): H 8.347 8.347 7.937 0.410 RESID 36 (M): N 117.356 117.356 120.482 -3.126 RESID 36 (M): HA 4.220 4.220 4.291 -0.071 RESID 36 (M): C 177.903 177.903 177.118 0.785 RESID 36 (M): CA 58.653 58.653 58.897 -0.244 RESID 36 (M): CB 32.172 32.172 32.741 -0.569 RESID 36 (M): H 8.252 8.252 8.109 0.143 RESID 37 (L): N 119.978 119.978 116.920 3.058 RESID 37 (L): HA 4.028 4.028 4.242 -0.214 RESID 37 (L): C 178.393 178.393 177.235 1.158 RESID 37 (L): CA 58.642 58.642 55.773 2.869 RESID 37 (L): CB 41.989 41.989 40.869 1.120 RESID 37 (L): H 8.301 8.301 7.906 0.395 RESID 38 (V): N 117.991 117.991 115.475 2.516 RESID 38 (V): HA 3.502 3.502 4.140 -0.638 RESID 38 (V): C 177.962 177.962 175.453 2.509 RESID 38 (V): CA 67.155 67.155 62.882 4.273 RESID 38 (V): CB 31.415 31.415 33.973 -2.558 RESID 38 (V): H 8.414 8.414 7.557 0.857 RESID 39 (F): N 119.830 119.830 122.964 -3.134 RESID 39 (F): HA 4.178 4.178 4.216 -0.038 RESID 39 (F): C 178.233 178.233 175.812 2.421 RESID 39 (F): CA 61.503 61.503 61.591 -0.088 RESID 39 (F): CB 39.058 39.058 39.993 -0.936 RESID 39 (F): H 8.337 8.337 7.506 0.831 RESID 40 (L): N 119.985 119.985 115.355 4.630 RESID 40 (L): HA 3.966 3.966 3.972 -0.006 RESID 40 (L): C 179.279 179.279 176.889 2.390 RESID 40 (L): CA 57.872 57.872 56.301 1.571 RESID 40 (L): CB 42.387 42.387 41.436 0.951 RESID 40 (L): H 8.603 8.603 7.512 1.091 RESID 41 (L): N 118.649 118.649 116.714 1.935 RESID 41 (L): HA 4.044 4.044 4.423 -0.379 RESID 41 (L): C 178.670 178.670 177.070 1.600 RESID 41 (L): CA 57.683 57.683 54.564 3.119 RESID 41 (L): CB 41.931 41.931 42.437 -0.506 RESID 41 (L): H 8.486 8.486 7.309 1.177 RESID 42 (G): N 105.262 105.262 107.986 -2.724 RESID 42 (G): C 174.814 174.814 174.841 -0.027 RESID 42 (G): CA 46.405 46.405 46.847 -0.442 RESID 42 (G): H 8.289 8.289 7.572 0.717 RESID 43 (T): N 111.955 111.955 114.214 -2.259 RESID 43 (T): HA 4.243 4.243 4.440 -0.197 RESID 43 (T): C 175.888 175.888 175.662 0.226 RESID 43 (T): CA 63.505 63.505 62.826 0.679 RESID 43 (T): CB 69.598 69.598 69.017 0.581 RESID 43 (T): H 7.891 7.891 7.546 0.345 RESID 44 (T): N 111.997 111.997 119.114 -7.117 RESID 44 (T): HA 4.320 4.320 4.022 0.298 RESID 44 (T): C 175.543 175.543 174.849 0.694 RESID 44 (T): CA 63.009 63.009 66.299 -3.290 RESID 44 (T): CB 69.881 69.881 68.905 0.976 RESID 44 (T): H 7.740 7.740 7.759 -0.019 RESID 45 (G): N 109.564 109.564 105.721 3.843 RESID 45 (G): C 174.928 174.928 173.247 1.681 RESID 45 (G): CA 46.420 46.420 44.553 1.867 RESID 45 (G): H 8.243 8.243 8.401 -0.158 RESID 46 (N): N 117.851 117.851 117.748 0.103 RESID 46 (N): HA 4.717 4.717 4.907 -0.190 RESID 46 (N): C 176.127 176.127 175.209 0.918 RESID 46 (N): CA 54.614 54.614 53.284 1.330 RESID 46 (N): CB 39.311 39.311 39.859 -0.548 RESID 46 (N): H 8.170 8.170 7.892 0.278 RESID 47 (G): N 108.287 108.287 108.276 0.011 RESID 47 (G): C 174.612 174.612 174.190 0.422 RESID 47 (G): CA 47.241 47.241 44.429 2.812 RESID 47 (G): H 8.663 8.663 7.662 1.001 RESID 48 (L): N 120.479 120.479 118.011 2.468 RESID 48 (L): HA 4.268 4.268 3.826 0.442 RESID 48 (L): C 179.407 179.407 177.567 1.840 RESID 48 (L): CA 57.592 57.592 57.136 0.456 RESID 48 (L): CB 41.738 41.738 41.538 0.200 RESID 48 (L): H 8.149 8.149 8.693 -0.544 RESID 49 (V): N 119.968 119.968 118.338 1.630 RESID 49 (V): HA 3.816 3.816 3.907 -0.091 RESID 49 (V): C 177.444 177.444 175.575 1.869 RESID 49 (V): CA 65.943 65.943 64.191 1.752 RESID 49 (V): CB 31.678 31.678 30.885 0.793 RESID 49 (V): H 7.969 7.969 8.424 -0.455 RESID 50 (L): N 119.329 119.329 114.023 5.306 RESID 50 (L): HA 4.012 4.012 4.646 -0.634 RESID 50 (L): C 178.085 178.085 176.620 1.465 RESID 50 (L): CA 57.917 57.917 56.063 1.854 RESID 50 (L): CB 41.706 41.706 41.235 0.471 RESID 50 (L): H 7.814 7.814 7.607 0.207 RESID 51 (W): N 118.186 118.186 123.841 -5.655 RESID 51 (W): HA 4.489 4.489 4.966 -0.477 RESID 51 (W): C 177.377 177.377 178.113 -0.736 RESID 51 (W): CA 60.058 60.058 59.714 0.344 RESID 51 (W): CB 29.781 29.781 29.273 0.508 RESID 51 (W): H 8.125 8.125 8.138 -0.013 RESID 52 (T): N 113.180 113.180 114.903 -1.723 RESID 52 (T): HA 3.787 3.787 3.298 0.489 RESID 52 (T): C 176.309 176.309 176.019 0.290 RESID 52 (T): CA 66.473 66.473 64.744 1.729 RESID 52 (T): CB 68.865 68.865 67.510 1.355 RESID 52 (T): H 8.079 8.079 7.781 0.298 RESID 53 (V): N 119.953 119.953 119.584 0.369 RESID 53 (V): HA 3.648 3.648 3.927 -0.279 RESID 53 (V): C 177.252 177.252 176.550 0.702 RESID 53 (V): CA 66.086 66.086 65.271 0.815 RESID 53 (V): CB 31.704 31.704 32.068 -0.364 RESID 53 (V): H 7.913 7.913 7.620 0.293 RESID 54 (F): N 118.204 118.204 121.538 -3.334 RESID 54 (F): HA 4.247 4.247 4.351 -0.104 RESID 54 (F): C 177.144 177.144 176.242 0.902 RESID 54 (F): CA 60.454 60.454 60.149 0.305 RESID 54 (F): CB 39.116 39.116 39.203 -0.087 RESID 54 (F): H 8.030 8.030 8.098 -0.068 RESID 55 (R): N 117.725 117.725 117.936 -0.211 RESID 55 (R): HA 3.884 3.884 4.210 -0.326 RESID 55 (R): C 177.443 177.443 177.124 0.319 RESID 55 (R): CA 57.554 57.554 56.329 1.225 RESID 55 (R): CB 29.807 29.807 29.902 -0.095 RESID 55 (R): H 8.034 8.034 7.759 0.275 RESID 56 (K): N 118.622 118.622 119.948 -1.326 RESID 56 (K): HA 4.164 4.164 4.237 -0.073 RESID 56 (K): C 177.418 177.418 177.188 0.230 RESID 56 (K): CA 57.517 57.517 56.860 0.657 RESID 56 (K): CB 32.808 32.808 32.991 -0.183 RESID 56 (K): H 7.804 7.804 7.520 0.284 RESID 57 (K): N 118.937 118.937 117.377 1.560 RESID 57 (K): HA 4.258 4.258 3.948 0.310 RESID 57 (K): C 177.029 177.029 177.034 -0.005 RESID 57 (K): CA 56.610 56.610 56.968 -0.358 RESID 57 (K): CB 32.878 32.878 31.049 1.829 RESID 57 (K): H 7.974 7.974 7.763 0.211 RESID 58 (G): N 107.785 107.785 106.669 1.116 RESID 58 (G): C 173.543 173.543 174.221 -0.678 RESID 58 (G): CA 45.473 45.473 45.022 0.451 RESID 58 (G): H 8.136 8.136 8.386 -0.250 RESID 59 (H): N 117.024 117.024 115.905 1.119 RESID 59 (H): HA 4.622 4.622 3.990 0.632 RESID 59 (H): C 174.183 174.183 173.578 0.605 RESID 59 (H): CA 55.281 55.281 57.179 -1.898 RESID 59 (H): CB 29.081 29.081 28.078 1.003 RESID 59 (H): H 8.163 8.163 8.672 -0.509 RESID 60 (H): N 118.841 118.841 114.051 4.790 RESID 60 (H): HA 4.630 4.630 4.493 0.137 RESID 60 (H): C 174.157 174.157 174.324 -0.167 RESID 60 (H): CA 55.340 55.340 55.414 -0.074 RESID 60 (H): CB 29.104 29.104 31.148 -2.044 RESID 60 (H): H 8.507 8.507 7.537 0.970 RESID 61 (H): N 119.636 119.636 117.721 1.915 RESID 61 (H): HA 4.654 4.654 4.472 0.182 RESID 61 (H): C 174.095 174.095 174.583 -0.488 RESID 61 (H): CA 55.329 55.329 58.431 -3.102 RESID 61 (H): CB 29.234 29.234 30.739 -1.505 RESID 61 (H): H 8.613 8.613 8.917 -0.304 RESID 62 (H): N 120.286 120.286 112.792 7.494 RESID 62 (H): HA 4.660 4.660 4.595 0.065 RESID 62 (H): C 173.928 173.928 172.910 1.018 RESID 62 (H): CA 55.356 55.356 55.501 -0.145 RESID 62 (H): CB 29.329 29.329 30.865 -1.536 RESID 62 (H): H 8.680 8.680 7.934 0.746 RESID 63 (H): N 120.408 120.408 118.392 2.016 RESID 63 (H): HA 4.649 4.649 4.314 0.335 RESID 63 (H): C 173.437 173.437 173.874 -0.437 RESID 63 (H): CA 55.564 55.564 55.791 -0.227 RESID 63 (H): CB 29.483 29.483 29.529 -0.046 RESID 63 (H): H 8.541 8.541 8.467 0.074 N HA C CA CB H RESID 3 (E): -1.264 0.200 -0.490 -0.656 -0.443 0.185 RESID 4 (G): -3.608 ----- 0.493 0.547 ----- -0.040 RESID 5 (G): 0.824 ----- 0.079 1.265 ----- 0.586 RESID 6 (D): 0.643 1.135 1.866 -0.363 -1.038 0.115 RESID 7 (F): 5.933 0.240 1.029 1.030 0.879 0.641 RESID 8 (D): -4.608 -0.376 0.496 0.419 -3.461 -0.322 RESID 9 (N): -4.897 -0.283 -1.590 0.769 -0.924 -0.801 RESID 10 (Y): 1.198 0.200 0.769 -1.070 1.263 -0.438 RESID 11 (Y): -0.931 0.219 -0.662 -1.140 0.134 -0.251 RESID 12 (G): 2.338 ----- 0.115 -0.218 ----- -0.488 RESID 13 (A): 1.314 -0.044 -0.013 1.035 -0.237 0.317 RESID 14 (D): -0.239 0.226 -1.006 -2.113 -1.035 -0.509 RESID 15 (N): 1.913 -0.068 -0.345 -1.077 -0.170 -0.423 RESID 16 (Q): 1.128 -0.266 1.117 1.133 0.286 -0.047 RESID 17 (S): -0.558 -0.295 1.569 2.007 -1.986 0.488 RESID 18 (E): 0.590 0.179 1.003 -0.726 -0.822 -0.434 RESID 19 (C): -4.388 0.226 0.448 -0.540 -1.291 0.851 RESID 20 (E): 5.128 -0.084 1.044 0.802 -1.225 1.394 RESID 21 (Y): 0.262 -0.469 -0.352 1.864 0.008 0.296 RESID 22 (T): 0.593 -0.369 0.436 0.619 0.186 0.025 RESID 23 (D): -2.807 0.170 0.159 -0.596 -0.456 -0.436 RESID 24 (W): 6.104 -0.235 1.784 4.201 -0.698 1.076 RESID 25 (K): -5.464 0.846 1.171 0.795 0.711 0.625 RESID 26 (S): -7.904 -0.078 1.216 1.149 0.716 0.099 RESID 27 (S): -5.389 0.065 -0.347 -0.759 0.410 -0.157 RESID 28 (G): 1.457 ----- 0.399 1.029 ----- 0.060 RESID 29 (A): 1.509 0.242 0.838 0.022 2.543 0.056 RESID 30 (L): 5.990 -0.474 0.984 3.381 0.353 0.089 RESID 31 (I): -6.931 -0.170 ----- 0.911 -1.680 0.065 RESID 32 (P): ----- -0.066 ----- 0.896 0.097 ----- RESID 33 (A): -2.848 -0.247 -0.229 1.862 -0.718 0.351 RESID 34 (I): 0.113 0.061 0.363 0.389 -0.367 0.596 RESID 35 (Y): -1.117 -0.214 0.355 0.393 -0.896 0.410 RESID 36 (M): -3.126 -0.071 0.785 -0.244 -0.569 0.143 RESID 37 (L): 3.058 -0.214 1.158 2.869 1.120 0.395 RESID 38 (V): 2.516 -0.638 2.509 4.273 -2.558 0.857 RESID 39 (F): -3.134 -0.038 2.421 -0.088 -0.936 0.831 RESID 40 (L): 4.630 -0.006 2.390 1.571 0.951 1.091 RESID 41 (L): 1.935 -0.379 1.600 3.119 -0.506 1.177 RESID 42 (G): -2.724 ----- -0.027 -0.442 ----- 0.717 RESID 43 (T): -2.259 -0.197 0.226 0.679 0.581 0.345 RESID 44 (T): -7.117 0.298 0.694 -3.290 0.976 -0.019 RESID 45 (G): 3.843 ----- 1.681 1.867 ----- -0.158 RESID 46 (N): 0.103 -0.190 0.918 1.330 -0.548 0.278 RESID 47 (G): 0.011 ----- 0.422 2.812 ----- 1.001 RESID 48 (L): 2.468 0.442 1.840 0.456 0.200 -0.544 RESID 49 (V): 1.630 -0.091 1.869 1.752 0.793 -0.455 RESID 50 (L): 5.306 -0.634 1.465 1.854 0.471 0.207 RESID 51 (W): -5.655 -0.477 -0.736 0.344 0.508 -0.013 RESID 52 (T): -1.723 0.489 0.290 1.729 1.355 0.298 RESID 53 (V): 0.369 -0.279 0.702 0.815 -0.364 0.293 RESID 54 (F): -3.334 -0.104 0.902 0.305 -0.087 -0.068 RESID 55 (R): -0.211 -0.326 0.319 1.225 -0.095 0.275 RESID 56 (K): -1.326 -0.073 0.230 0.657 -0.183 0.284 RESID 57 (K): 1.560 0.310 -0.005 -0.358 1.829 0.211 RESID 58 (G): 1.116 ----- -0.678 0.451 ----- -0.250 RESID 59 (H): 1.119 0.632 0.605 -1.898 1.003 -0.509 RESID 60 (H): 4.790 0.137 -0.167 -0.074 -2.044 0.970 RESID 61 (H): 1.915 0.182 -0.488 -3.102 -1.505 -0.304 RESID 62 (H): 7.494 0.065 1.018 -0.145 -1.536 0.746 RESID 63 (H): 2.016 0.335 -0.437 -0.227 -0.046 0.074 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 61 Average Difference: 0.024 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 67 Average Difference: 0.030 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 60 Average Difference: -0.564 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 62 Average Difference: -0.577 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 54 Average Difference: 0.202 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 61 Average Difference: -0.197 +/- 0.494 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 119.841 3.591 RESID 2 (E): HA 4.409 4.409 4.025 0.384 RESID 2 (E): C 175.510 175.510 175.465 0.045 RESID 2 (E): CA 56.216 56.216 56.619 -0.403 RESID 2 (E): CB 29.538 29.538 28.471 1.067 RESID 2 (E): H 8.824 8.824 8.442 0.382 RESID 3 (E): N 121.813 121.813 118.928 2.885 RESID 3 (E): HA 4.378 4.378 4.074 0.304 RESID 3 (E): C 176.299 176.299 177.935 -1.636 RESID 3 (E): CA 56.292 56.292 57.371 -1.079 RESID 3 (E): CB 29.452 29.452 29.965 -0.513 RESID 3 (E): H 8.546 8.546 8.221 0.325 RESID 4 (G): N 109.619 109.619 110.763 -1.144 RESID 4 (G): C 174.449 174.449 173.420 1.029 RESID 4 (G): CA 45.530 45.530 44.917 0.613 RESID 4 (G): H 8.463 8.463 8.581 -0.118 RESID 5 (G): N 108.241 108.241 108.665 -0.424 RESID 5 (G): C 173.965 173.965 173.356 0.609 RESID 5 (G): CA 45.452 45.452 45.617 -0.165 RESID 5 (G): H 8.220 8.220 8.033 0.187 RESID 6 (D): N 119.184 119.184 121.534 -2.350 RESID 6 (D): HA 4.598 4.598 4.501 0.097 RESID 6 (D): C 175.801 175.801 175.706 0.095 RESID 6 (D): CA 53.912 53.912 54.866 -0.954 RESID 6 (D): CB 39.335 39.335 38.724 0.611 RESID 6 (D): H 8.329 8.329 8.390 -0.061 RESID 7 (F): N 119.589 119.589 122.805 -3.216 RESID 7 (F): HA 4.480 4.480 4.577 -0.097 RESID 7 (F): C 175.881 175.881 174.561 1.320 RESID 7 (F): CA 58.821 58.821 58.596 0.225 RESID 7 (F): CB 39.082 39.082 40.625 -1.543 RESID 7 (F): H 8.342 8.342 8.341 0.001 RESID 8 (D): N 118.430 118.430 124.062 -5.632 RESID 8 (D): HA 4.456 4.456 3.899 0.557 RESID 8 (D): C 175.642 175.642 175.731 -0.089 RESID 8 (D): CA 54.603 54.603 55.027 -0.424 RESID 8 (D): CB 38.584 38.584 41.209 -2.625 RESID 8 (D): H 8.223 8.223 7.979 0.244 RESID 9 (N): N 117.097 117.097 122.340 -5.243 RESID 9 (N): HA 4.559 4.559 4.643 -0.084 RESID 9 (N): C 175.264 175.264 175.442 -0.178 RESID 9 (N): CA 53.844 53.844 52.671 1.173 RESID 9 (N): CB 38.715 38.715 39.838 -1.123 RESID 9 (N): H 8.069 8.069 8.162 -0.093 RESID 10 (Y): N 119.007 119.007 119.978 -0.971 RESID 10 (Y): HA 4.349 4.349 3.859 0.490 RESID 10 (Y): C 175.387 175.387 176.842 -1.455 RESID 10 (Y): CA 59.194 59.194 62.213 -3.019 RESID 10 (Y): CB 38.828 38.828 37.192 1.636 RESID 10 (Y): H 7.901 7.901 7.999 -0.098 RESID 11 (Y): N 117.992 117.992 117.048 0.944 RESID 11 (Y): HA 4.443 4.443 4.115 0.328 RESID 11 (Y): C 175.765 175.765 177.409 -1.644 RESID 11 (Y): CA 58.372 58.372 60.075 -1.703 RESID 11 (Y): CB 38.794 38.794 37.272 1.522 RESID 11 (Y): H 7.885 7.885 8.711 -0.826 RESID 12 (G): N 108.601 108.601 109.429 -0.828 RESID 12 (G): C 173.934 173.934 173.712 0.222 RESID 12 (G): CA 45.489 45.489 44.533 0.955 RESID 12 (G): H 7.861 7.861 8.279 -0.418 RESID 13 (A): N 122.926 122.926 123.489 -0.563 RESID 13 (A): HA 4.279 4.279 4.535 -0.256 RESID 13 (A): C 177.457 177.457 178.428 -0.971 RESID 13 (A): CA 52.782 52.782 51.707 1.075 RESID 13 (A): CB 19.447 19.447 19.756 -0.308 RESID 13 (A): H 7.985 7.985 7.645 0.340 RESID 14 (D): N 117.380 117.380 118.652 -1.272 RESID 14 (D): HA 4.640 4.640 4.397 0.243 RESID 14 (D): C 175.428 175.428 177.339 -1.911 RESID 14 (D): CA 53.672 53.672 56.451 -2.779 RESID 14 (D): CB 39.365 39.365 40.013 -0.647 RESID 14 (D): H 8.330 8.330 8.667 -0.337 RESID 15 (N): N 118.465 118.465 117.165 1.300 RESID 15 (N): HA 4.639 4.639 4.475 0.164 RESID 15 (N): C 175.467 175.467 175.346 0.121 RESID 15 (N): CA 53.657 53.657 54.608 -0.951 RESID 15 (N): CB 38.968 38.968 38.343 0.625 RESID 15 (N): H 8.207 8.207 8.614 -0.407 RESID 16 (Q): N 119.741 119.741 115.754 3.987 RESID 16 (Q): HA 4.315 4.315 4.605 -0.290 RESID 16 (Q): C 176.350 176.350 174.297 2.053 RESID 16 (Q): CA 56.640 56.640 55.287 1.353 RESID 16 (Q): CB 29.096 29.096 29.577 -0.481 RESID 16 (Q): H 8.292 8.292 7.620 0.672 RESID 17 (S): N 115.772 115.772 115.736 0.036 RESID 17 (S): HA 4.390 4.390 4.698 -0.308 RESID 17 (S): C 174.799 174.799 173.451 1.348 RESID 17 (S): CA 59.165 59.165 57.845 1.320 RESID 17 (S): CB 63.651 63.651 64.696 -1.045 RESID 17 (S): H 8.224 8.224 8.190 0.034 RESID 18 (E): N 121.211 121.211 122.942 -1.731 RESID 18 (E): HA 4.318 4.318 4.215 0.103 RESID 18 (E): C 176.201 176.201 175.815 0.386 RESID 18 (E): CA 56.725 56.725 57.781 -1.056 RESID 18 (E): CB 28.965 28.965 27.992 0.973 RESID 18 (E): H 8.285 8.285 8.978 -0.693 RESID 19 (C): N 118.653 118.653 119.103 -0.450 RESID 19 (C): HA 4.423 4.423 4.260 0.164 RESID 19 (C): C 174.698 174.698 174.644 0.054 RESID 19 (C): CA 59.075 59.075 60.753 -1.678 RESID 19 (C): CB 27.850 27.850 28.627 -0.777 RESID 19 (C): H 8.202 8.202 8.365 -0.163 RESID 20 (E): N 121.851 121.851 117.248 4.603 RESID 20 (E): HA 4.265 4.265 4.496 -0.231 RESID 20 (E): C 176.100 176.100 174.105 1.995 RESID 20 (E): CA 56.822 56.822 55.776 1.046 RESID 20 (E): CB 28.976 28.976 29.258 -0.282 RESID 20 (E): H 8.349 8.349 7.676 0.673 RESID 21 (Y): N 118.491 118.491 118.390 0.101 RESID 21 (Y): HA 4.418 4.418 5.033 -0.615 RESID 21 (Y): C 175.881 175.881 175.312 0.569 RESID 21 (Y): CA 58.731 58.731 58.133 0.598 RESID 21 (Y): CB 38.626 38.626 39.757 -1.131 RESID 21 (Y): H 7.974 7.974 8.243 -0.269 RESID 22 (T): N 112.161 112.161 110.565 1.596 RESID 22 (T): HA 4.105 4.105 4.200 -0.095 RESID 22 (T): C 174.666 174.666 174.478 0.188 RESID 22 (T): CA 63.190 63.190 62.537 0.653 RESID 22 (T): CB 69.306 69.306 69.394 -0.088 RESID 22 (T): H 7.747 7.747 7.739 0.008 RESID 23 (D): N 120.529 120.529 122.872 -2.343 RESID 23 (D): HA 4.654 4.654 4.391 0.263 RESID 23 (D): C 176.119 176.119 177.129 -1.010 RESID 23 (D): CA 53.903 53.903 57.010 -3.107 RESID 23 (D): CB 39.138 39.138 40.727 -1.589 RESID 23 (D): H 8.114 8.114 8.710 -0.596 RESID 24 (W): N 121.466 121.466 118.195 3.271 RESID 24 (W): HA 4.476 4.476 4.374 0.102 RESID 24 (W): C 176.578 176.578 175.549 1.029 RESID 24 (W): CA 58.311 58.311 57.054 1.257 RESID 24 (W): CB 29.186 29.186 28.707 0.479 RESID 24 (W): H 8.034 8.034 7.937 0.097 RESID 25 (K): N 119.430 119.430 120.995 -1.565 RESID 25 (K): HA 4.045 4.045 2.455 1.590 RESID 25 (K): C 176.798 176.798 175.697 1.101 RESID 25 (K): CA 57.761 57.761 56.296 1.465 RESID 25 (K): CB 32.409 32.409 31.998 0.411 RESID 25 (K): H 7.880 7.880 6.870 1.010 RESID 26 (S): N 113.780 113.780 119.643 -5.863 RESID 26 (S): HA 4.461 4.461 4.228 0.233 RESID 26 (S): C 174.957 174.957 174.864 0.093 RESID 26 (S): CA 58.760 58.760 60.318 -1.558 RESID 26 (S): CB 63.889 63.889 63.706 0.183 RESID 26 (S): H 7.893 7.893 7.995 -0.102 RESID 27 (S): N 116.730 116.730 113.859 2.871 RESID 27 (S): HA 4.328 4.328 4.272 0.056 RESID 27 (S): C 175.563 175.563 174.106 1.457 RESID 27 (S): CA 59.856 59.856 59.079 0.777 RESID 27 (S): CB 63.819 63.819 62.304 1.515 RESID 27 (S): H 8.137 8.137 8.182 -0.045 RESID 28 (G): N 110.734 110.734 107.356 3.378 RESID 28 (G): C 174.314 174.314 173.776 0.538 RESID 28 (G): CA 46.125 46.125 44.929 1.196 RESID 28 (G): H 8.477 8.477 8.025 0.452 RESID 29 (A): N 121.690 121.690 124.314 -2.624 RESID 29 (A): HA 4.289 4.289 4.430 -0.141 RESID 29 (A): C 177.330 177.330 178.560 -1.230 RESID 29 (A): CA 53.174 53.174 52.500 0.674 RESID 29 (A): CB 19.884 19.884 19.260 0.624 RESID 29 (A): H 8.189 8.189 7.943 0.246 RESID 30 (L): N 117.292 117.292 115.633 1.659 RESID 30 (L): HA 4.079 4.079 4.826 -0.747 RESID 30 (L): C 177.377 177.377 177.753 -0.376 RESID 30 (L): CA 58.234 58.234 55.804 2.430 RESID 30 (L): CB 42.414 42.414 42.060 0.354 RESID 30 (L): H 7.873 7.873 7.882 -0.009 RESID 31 (I): N 116.517 116.517 122.359 -5.842 RESID 31 (I): HA 3.883 3.883 4.107 -0.224 RESID 31 (I): CA 66.266 66.266 65.133 1.133 RESID 31 (I): CB 34.756 34.756 35.530 -0.774 RESID 31 (I): H 8.262 8.262 8.179 0.083 RESID 32 (P): HA 4.212 4.212 4.298 -0.086 RESID 32 (P): CA 65.993 65.993 66.487 -0.494 RESID 32 (P): CB 30.992 30.992 30.637 0.355 RESID 33 (A): N 118.208 118.208 119.118 -0.910 RESID 33 (A): HA 4.066 4.066 4.151 -0.085 RESID 33 (A): C 178.814 178.814 179.255 -0.441 RESID 33 (A): CA 55.689 55.689 54.787 0.902 RESID 33 (A): CB 18.379 18.379 18.386 -0.007 RESID 33 (A): H 7.613 7.613 8.606 -0.993 RESID 34 (I): N 117.730 117.730 116.653 1.077 RESID 34 (I): HA 3.665 3.665 4.034 -0.369 RESID 34 (I): C 177.826 177.826 176.630 1.196 RESID 34 (I): CA 65.154 65.154 63.097 2.057 RESID 34 (I): CB 37.283 37.283 38.550 -1.267 RESID 34 (I): H 8.259 8.259 7.336 0.923 RESID 35 (Y): N 118.693 118.693 118.191 0.502 RESID 35 (Y): HA 4.093 4.093 4.317 -0.224 RESID 35 (Y): C 177.885 177.885 177.898 -0.013 RESID 35 (Y): CA 61.638 61.638 61.301 0.337 RESID 35 (Y): CB 37.924 37.924 39.619 -1.695 RESID 35 (Y): H 8.347 8.347 8.062 0.285 RESID 36 (M): N 117.356 117.356 120.599 -3.243 RESID 36 (M): HA 4.220 4.220 4.229 -0.009 RESID 36 (M): C 177.903 177.903 178.348 -0.445 RESID 36 (M): CA 58.653 58.653 59.514 -0.861 RESID 36 (M): CB 32.172 32.172 32.667 -0.495 RESID 36 (M): H 8.252 8.252 8.645 -0.393 RESID 37 (L): N 119.978 119.978 118.328 1.650 RESID 37 (L): HA 4.028 4.028 4.179 -0.151 RESID 37 (L): C 178.393 178.393 177.381 1.012 RESID 37 (L): CA 58.642 58.642 56.686 1.956 RESID 37 (L): CB 41.989 41.989 41.107 0.882 RESID 37 (L): H 8.301 8.301 7.935 0.366 RESID 38 (V): N 117.991 117.991 116.426 1.565 RESID 38 (V): HA 3.502 3.502 4.366 -0.864 RESID 38 (V): C 177.962 177.962 176.496 1.466 RESID 38 (V): CA 67.155 67.155 62.546 4.609 RESID 38 (V): CB 31.415 31.415 33.610 -2.195 RESID 38 (V): H 8.414 8.414 8.038 0.376 RESID 39 (F): N 119.830 119.830 121.686 -1.856 RESID 39 (F): HA 4.178 4.178 4.301 -0.123 RESID 39 (F): C 178.233 178.233 175.356 2.877 RESID 39 (F): CA 61.503 61.503 61.007 0.496 RESID 39 (F): CB 39.058 39.058 39.857 -0.799 RESID 39 (F): H 8.337 8.337 8.080 0.257 RESID 40 (L): N 119.985 119.985 110.255 9.730 RESID 40 (L): HA 3.966 3.966 4.699 -0.733 RESID 40 (L): C 179.279 179.279 175.228 4.051 RESID 40 (L): CA 57.872 57.872 54.364 3.508 RESID 40 (L): CB 42.387 42.387 43.678 -1.291 RESID 40 (L): H 8.603 8.603 7.358 1.245 RESID 41 (L): N 118.649 118.649 120.730 -2.081 RESID 41 (L): HA 4.044 4.044 4.511 -0.467 RESID 41 (L): C 178.670 178.670 176.836 1.834 RESID 41 (L): CA 57.683 57.683 54.843 2.840 RESID 41 (L): CB 41.931 41.931 41.947 -0.016 RESID 41 (L): H 8.486 8.486 7.804 0.682 RESID 42 (G): N 105.262 105.262 110.076 -4.814 RESID 42 (G): C 174.814 174.814 174.500 0.314 RESID 42 (G): CA 46.405 46.405 46.186 0.219 RESID 42 (G): H 8.289 8.289 8.324 -0.035 RESID 43 (T): N 111.955 111.955 114.945 -2.990 RESID 43 (T): HA 4.243 4.243 4.483 -0.240 RESID 43 (T): C 175.888 175.888 175.819 0.069 RESID 43 (T): CA 63.505 63.505 62.648 0.858 RESID 43 (T): CB 69.598 69.598 69.271 0.327 RESID 43 (T): H 7.891 7.891 7.819 0.072 RESID 44 (T): N 111.997 111.997 117.713 -5.716 RESID 44 (T): HA 4.320 4.320 4.051 0.269 RESID 44 (T): C 175.543 175.543 175.463 0.080 RESID 44 (T): CA 63.009 63.009 64.810 -1.801 RESID 44 (T): CB 69.881 69.881 68.867 1.014 RESID 44 (T): H 7.740 7.740 8.360 -0.620 RESID 45 (G): N 109.564 109.564 107.928 1.636 RESID 45 (G): C 174.928 174.928 173.685 1.243 RESID 45 (G): CA 46.420 46.420 44.636 1.784 RESID 45 (G): H 8.243 8.243 7.996 0.247 RESID 46 (N): N 117.851 117.851 118.777 -0.926 RESID 46 (N): HA 4.717 4.717 4.302 0.415 RESID 46 (N): C 176.127 176.127 174.956 1.171 RESID 46 (N): CA 54.614 54.614 54.187 0.427 RESID 46 (N): CB 39.311 39.311 37.411 1.900 RESID 46 (N): H 8.170 8.170 8.242 -0.072 RESID 47 (G): N 108.287 108.287 105.226 3.061 RESID 47 (G): C 174.612 174.612 172.889 1.723 RESID 47 (G): CA 47.241 47.241 45.732 1.509 RESID 47 (G): H 8.663 8.663 8.478 0.185 RESID 48 (L): N 120.479 120.479 120.438 0.041 RESID 48 (L): HA 4.268 4.268 4.752 -0.484 RESID 48 (L): C 179.407 179.407 178.022 1.385 RESID 48 (L): CA 57.592 57.592 56.239 1.353 RESID 48 (L): CB 41.738 41.738 43.372 -1.634 RESID 48 (L): H 8.149 8.149 7.871 0.278 RESID 49 (V): N 119.968 119.968 121.578 -1.610 RESID 49 (V): HA 3.816 3.816 3.846 -0.030 RESID 49 (V): C 177.444 177.444 175.791 1.653 RESID 49 (V): CA 65.943 65.943 65.766 0.177 RESID 49 (V): CB 31.678 31.678 32.037 -0.359 RESID 49 (V): H 7.969 7.969 8.380 -0.411 RESID 50 (L): N 119.329 119.329 112.692 6.637 RESID 50 (L): HA 4.012 4.012 4.907 -0.895 RESID 50 (L): C 178.085 178.085 176.523 1.562 RESID 50 (L): CA 57.917 57.917 54.672 3.244 RESID 50 (L): CB 41.706 41.706 41.157 0.549 RESID 50 (L): H 7.814 7.814 7.547 0.267 RESID 51 (W): N 118.186 118.186 123.877 -5.691 RESID 51 (W): HA 4.489 4.489 4.669 -0.180 RESID 51 (W): C 177.377 177.377 177.945 -0.568 RESID 51 (W): CA 60.058 60.058 59.882 0.176 RESID 51 (W): CB 29.781 29.781 29.844 -0.063 RESID 51 (W): H 8.125 8.125 8.298 -0.173 RESID 52 (T): N 113.180 113.180 115.428 -2.248 RESID 52 (T): HA 3.787 3.787 2.984 0.803 RESID 52 (T): C 176.309 176.309 176.705 -0.396 RESID 52 (T): CA 66.473 66.473 65.429 1.044 RESID 52 (T): CB 68.865 68.865 67.898 0.967 RESID 52 (T): H 8.079 8.079 8.116 -0.037 RESID 53 (V): N 119.953 119.953 120.719 -0.766 RESID 53 (V): HA 3.648 3.648 3.583 0.065 RESID 53 (V): C 177.252 177.252 177.575 -0.323 RESID 53 (V): CA 66.086 66.086 66.927 -0.841 RESID 53 (V): CB 31.704 31.704 31.783 -0.079 RESID 53 (V): H 7.913 7.913 7.761 0.152 RESID 54 (F): N 118.204 118.204 118.539 -0.335 RESID 54 (F): HA 4.247 4.247 4.244 0.003 RESID 54 (F): C 177.144 177.144 176.865 0.279 RESID 54 (F): CA 60.454 60.454 60.980 -0.526 RESID 54 (F): CB 39.116 39.116 38.691 0.425 RESID 54 (F): H 8.030 8.030 8.372 -0.342 RESID 55 (R): N 117.725 117.725 117.026 0.699 RESID 55 (R): HA 3.884 3.884 4.366 -0.482 RESID 55 (R): C 177.443 177.443 177.279 0.164 RESID 55 (R): CA 57.554 57.554 55.963 1.591 RESID 55 (R): CB 29.807 29.807 30.301 -0.494 RESID 55 (R): H 8.034 8.034 7.353 0.681 RESID 56 (K): N 118.622 118.622 121.191 -2.569 RESID 56 (K): HA 4.164 4.164 4.104 0.060 RESID 56 (K): C 177.418 177.418 177.347 0.071 RESID 56 (K): CA 57.517 57.517 57.806 -0.289 RESID 56 (K): CB 32.808 32.808 32.668 0.140 RESID 56 (K): H 7.804 7.804 8.116 -0.312 RESID 57 (K): N 118.937 118.937 117.321 1.616 RESID 57 (K): HA 4.258 4.258 4.056 0.202 RESID 57 (K): C 177.029 177.029 176.789 0.240 RESID 57 (K): CA 56.610 56.610 57.076 -0.466 RESID 57 (K): CB 32.878 32.878 31.061 1.817 RESID 57 (K): H 7.974 7.974 8.039 -0.065 RESID 58 (G): N 107.785 107.785 106.773 1.012 RESID 58 (G): C 173.543 173.543 173.689 -0.146 RESID 58 (G): CA 45.473 45.473 44.912 0.561 RESID 58 (G): H 8.136 8.136 8.863 -0.727 RESID 59 (H): N 117.024 117.024 118.275 -1.251 RESID 59 (H): HA 4.622 4.622 4.691 -0.069 RESID 59 (H): C 174.183 174.183 174.604 -0.421 RESID 59 (H): CA 55.281 55.281 56.093 -0.812 RESID 59 (H): CB 29.081 29.081 32.312 -3.231 RESID 59 (H): H 8.163 8.163 7.720 0.443 RESID 60 (H): N 118.841 118.841 120.606 -1.765 RESID 60 (H): HA 4.630 4.630 4.908 -0.278 RESID 60 (H): C 174.157 174.157 173.073 1.084 RESID 60 (H): CA 55.340 55.340 56.527 -1.187 RESID 60 (H): CB 29.104 29.104 30.069 -0.965 RESID 60 (H): H 8.507 8.507 8.236 0.271 RESID 61 (H): N 119.636 119.636 123.232 -3.596 RESID 61 (H): HA 4.654 4.654 4.796 -0.142 RESID 61 (H): C 174.095 174.095 175.107 -1.012 RESID 61 (H): CA 55.329 55.329 55.560 -0.231 RESID 61 (H): CB 29.234 29.234 30.268 -1.034 RESID 61 (H): H 8.613 8.613 8.415 0.198 RESID 62 (H): N 120.286 120.286 123.489 -3.203 RESID 62 (H): HA 4.660 4.660 4.798 -0.138 RESID 62 (H): C 173.928 173.928 174.578 -0.650 RESID 62 (H): CA 55.356 55.356 55.420 -0.064 RESID 62 (H): CB 29.329 29.329 31.254 -1.925 RESID 62 (H): H 8.680 8.680 9.149 -0.469 RESID 63 (H): N 120.408 120.408 117.473 2.935 RESID 63 (H): HA 4.649 4.649 4.667 -0.018 RESID 63 (H): C 173.437 173.437 174.422 -0.985 RESID 63 (H): CA 55.564 55.564 56.236 -0.672 RESID 63 (H): CB 29.483 29.483 29.661 -0.178 RESID 63 (H): H 8.541 8.541 8.971 -0.430 N HA C CA CB H RESID 3 (E): 2.885 0.304 -1.636 -1.079 -0.513 0.325 RESID 4 (G): -1.144 ----- 1.029 0.613 ----- -0.118 RESID 5 (G): -0.424 ----- 0.609 -0.165 ----- 0.187 RESID 6 (D): -2.350 0.097 0.095 -0.954 0.611 -0.061 RESID 7 (F): -3.216 -0.097 1.320 0.225 -1.543 0.001 RESID 8 (D): -5.632 0.557 -0.089 -0.424 -2.625 0.244 RESID 9 (N): -5.243 -0.084 -0.178 1.173 -1.123 -0.093 RESID 10 (Y): -0.971 0.490 -1.455 -3.019 1.636 -0.098 RESID 11 (Y): 0.944 0.328 -1.644 -1.703 1.522 -0.826 RESID 12 (G): -0.828 ----- 0.222 0.955 ----- -0.418 RESID 13 (A): -0.563 -0.256 -0.971 1.075 -0.308 0.340 RESID 14 (D): -1.272 0.243 -1.911 -2.779 -0.647 -0.337 RESID 15 (N): 1.300 0.164 0.121 -0.951 0.625 -0.407 RESID 16 (Q): 3.987 -0.290 2.053 1.353 -0.481 0.672 RESID 17 (S): 0.036 -0.308 1.348 1.320 -1.045 0.034 RESID 18 (E): -1.731 0.103 0.386 -1.056 0.973 -0.693 RESID 19 (C): -0.450 0.164 0.054 -1.678 -0.777 -0.163 RESID 20 (E): 4.603 -0.231 1.995 1.046 -0.282 0.673 RESID 21 (Y): 0.101 -0.615 0.569 0.598 -1.131 -0.269 RESID 22 (T): 1.596 -0.095 0.188 0.653 -0.088 0.008 RESID 23 (D): -2.343 0.263 -1.010 -3.107 -1.589 -0.596 RESID 24 (W): 3.271 0.102 1.029 1.257 0.479 0.097 RESID 25 (K): -1.565 1.590 1.101 1.465 0.411 1.010 RESID 26 (S): -5.863 0.233 0.093 -1.558 0.183 -0.102 RESID 27 (S): 2.871 0.056 1.457 0.777 1.515 -0.045 RESID 28 (G): 3.378 ----- 0.538 1.196 ----- 0.452 RESID 29 (A): -2.624 -0.141 -1.230 0.674 0.624 0.246 RESID 30 (L): 1.659 -0.747 -0.376 2.430 0.354 -0.009 RESID 31 (I): -5.842 -0.224 ----- 1.133 -0.774 0.083 RESID 32 (P): ----- -0.086 ----- -0.494 0.355 ----- RESID 33 (A): -0.910 -0.085 -0.441 0.902 -0.007 -0.993 RESID 34 (I): 1.077 -0.369 1.196 2.057 -1.267 0.923 RESID 35 (Y): 0.502 -0.224 -0.013 0.337 -1.695 0.285 RESID 36 (M): -3.243 -0.009 -0.445 -0.861 -0.495 -0.393 RESID 37 (L): 1.650 -0.151 1.012 1.956 0.882 0.366 RESID 38 (V): 1.565 -0.864 1.466 4.609 -2.195 0.376 RESID 39 (F): -1.856 -0.123 2.877 0.496 -0.799 0.257 RESID 40 (L): 9.730 -0.733 4.051 3.508 -1.291 1.245 RESID 41 (L): -2.081 -0.467 1.834 2.840 -0.016 0.682 RESID 42 (G): -4.814 ----- 0.314 0.219 ----- -0.035 RESID 43 (T): -2.990 -0.240 0.069 0.858 0.327 0.072 RESID 44 (T): -5.716 0.269 0.080 -1.801 1.014 -0.620 RESID 45 (G): 1.636 ----- 1.243 1.784 ----- 0.247 RESID 46 (N): -0.926 0.415 1.171 0.427 1.900 -0.072 RESID 47 (G): 3.061 ----- 1.723 1.509 ----- 0.185 RESID 48 (L): 0.041 -0.484 1.385 1.353 -1.634 0.278 RESID 49 (V): -1.610 -0.030 1.653 0.177 -0.359 -0.411 RESID 50 (L): 6.637 -0.895 1.562 3.244 0.549 0.267 RESID 51 (W): -5.691 -0.180 -0.568 0.176 -0.063 -0.173 RESID 52 (T): -2.248 0.803 -0.396 1.044 0.967 -0.037 RESID 53 (V): -0.766 0.065 -0.323 -0.841 -0.079 0.152 RESID 54 (F): -0.335 0.003 0.279 -0.526 0.425 -0.342 RESID 55 (R): 0.699 -0.482 0.164 1.591 -0.494 0.681 RESID 56 (K): -2.569 0.060 0.071 -0.289 0.140 -0.312 RESID 57 (K): 1.616 0.202 0.240 -0.466 1.817 -0.065 RESID 58 (G): 1.012 ----- -0.146 0.561 ----- -0.727 RESID 59 (H): -1.251 -0.069 -0.421 -0.812 -3.231 0.443 RESID 60 (H): -1.765 -0.278 1.084 -1.187 -0.965 0.271 RESID 61 (H): -3.596 -0.142 -1.012 -0.231 -1.034 0.198 RESID 62 (H): -3.203 -0.138 -0.650 -0.064 -1.925 -0.469 RESID 63 (H): 2.935 -0.018 -0.985 -0.672 -0.178 -0.430 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 61 Average Difference: 0.414 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 67 Average Difference: 0.034 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 60 Average Difference: -0.364 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 62 Average Difference: -0.330 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 54 Average Difference: 0.227 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 61 Average Difference: -0.039 +/- 0.446 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.196 1.236 RESID 2 (E): HA 4.409 4.409 4.003 0.406 RESID 2 (E): C 175.510 175.510 175.826 -0.316 RESID 2 (E): CA 56.216 56.216 56.663 -0.447 RESID 2 (E): CB 29.538 29.538 29.564 -0.026 RESID 2 (E): H 8.824 8.824 8.563 0.261 RESID 3 (E): N 121.813 121.813 118.366 3.447 RESID 3 (E): HA 4.378 4.378 4.076 0.302 RESID 3 (E): C 176.299 176.299 176.493 -0.194 RESID 3 (E): CA 56.292 56.292 57.663 -1.371 RESID 3 (E): CB 29.452 29.452 30.004 -0.552 RESID 3 (E): H 8.546 8.546 8.339 0.207 RESID 4 (G): N 109.619 109.619 110.576 -0.957 RESID 4 (G): C 174.449 174.449 173.778 0.671 RESID 4 (G): CA 45.530 45.530 44.514 1.016 RESID 4 (G): H 8.463 8.463 8.408 0.055 RESID 5 (G): N 108.241 108.241 108.287 -0.046 RESID 5 (G): C 173.965 173.965 174.661 -0.696 RESID 5 (G): CA 45.452 45.452 44.670 0.782 RESID 5 (G): H 8.220 8.220 7.447 0.773 RESID 6 (D): N 119.184 119.184 118.632 0.552 RESID 6 (D): HA 4.598 4.598 4.440 0.158 RESID 6 (D): C 175.801 175.801 177.393 -1.592 RESID 6 (D): CA 53.912 53.912 56.345 -2.433 RESID 6 (D): CB 39.335 39.335 41.115 -1.780 RESID 6 (D): H 8.329 8.329 8.408 -0.079 RESID 7 (F): N 119.589 119.589 111.494 8.095 RESID 7 (F): HA 4.480 4.480 4.678 -0.198 RESID 7 (F): C 175.881 175.881 173.815 2.066 RESID 7 (F): CA 58.821 58.821 57.415 1.406 RESID 7 (F): CB 39.082 39.082 40.012 -0.930 RESID 7 (F): H 8.342 8.342 7.536 0.806 RESID 8 (D): N 118.430 118.430 122.242 -3.812 RESID 8 (D): HA 4.456 4.456 3.902 0.554 RESID 8 (D): C 175.642 175.642 175.598 0.044 RESID 8 (D): CA 54.603 54.603 54.936 -0.333 RESID 8 (D): CB 38.584 38.584 40.258 -1.674 RESID 8 (D): H 8.223 8.223 7.606 0.617 RESID 9 (N): N 117.097 117.097 122.053 -4.956 RESID 9 (N): HA 4.559 4.559 4.283 0.276 RESID 9 (N): C 175.264 175.264 174.082 1.182 RESID 9 (N): CA 53.844 53.844 54.222 -0.378 RESID 9 (N): CB 38.715 38.715 39.089 -0.374 RESID 9 (N): H 8.069 8.069 7.919 0.150 RESID 10 (Y): N 119.007 119.007 116.748 2.259 RESID 10 (Y): HA 4.349 4.349 4.669 -0.320 RESID 10 (Y): C 175.387 175.387 174.655 0.732 RESID 10 (Y): CA 59.194 59.194 57.087 2.107 RESID 10 (Y): CB 38.828 38.828 40.089 -1.261 RESID 10 (Y): H 7.901 7.901 7.396 0.505 RESID 11 (Y): N 117.992 117.992 119.413 -1.421 RESID 11 (Y): HA 4.443 4.443 4.292 0.151 RESID 11 (Y): C 175.765 175.765 176.576 -0.811 RESID 11 (Y): CA 58.372 58.372 58.205 0.167 RESID 11 (Y): CB 38.794 38.794 38.364 0.430 RESID 11 (Y): H 7.885 7.885 7.857 0.028 RESID 12 (G): N 108.601 108.601 112.080 -3.479 RESID 12 (G): C 173.934 173.934 174.833 -0.899 RESID 12 (G): CA 45.489 45.489 45.016 0.473 RESID 12 (G): H 7.861 7.861 8.228 -0.367 RESID 13 (A): N 122.926 122.926 122.299 0.627 RESID 13 (A): HA 4.279 4.279 4.396 -0.117 RESID 13 (A): C 177.457 177.457 178.061 -0.604 RESID 13 (A): CA 52.782 52.782 53.426 -0.644 RESID 13 (A): CB 19.447 19.447 19.204 0.243 RESID 13 (A): H 7.985 7.985 8.117 -0.132 RESID 14 (D): N 117.380 117.380 118.179 -0.799 RESID 14 (D): HA 4.640 4.640 4.560 0.080 RESID 14 (D): C 175.428 175.428 178.058 -2.630 RESID 14 (D): CA 53.672 53.672 56.622 -2.950 RESID 14 (D): CB 39.365 39.365 40.823 -1.458 RESID 14 (D): H 8.330 8.330 8.745 -0.415 RESID 15 (N): N 118.465 118.465 117.492 0.973 RESID 15 (N): HA 4.639 4.639 4.469 0.170 RESID 15 (N): C 175.467 175.467 176.159 -0.692 RESID 15 (N): CA 53.657 53.657 55.385 -1.728 RESID 15 (N): CB 38.968 38.968 38.966 0.002 RESID 15 (N): H 8.207 8.207 7.721 0.486 RESID 16 (Q): N 119.741 119.741 116.961 2.780 RESID 16 (Q): HA 4.315 4.315 4.474 -0.159 RESID 16 (Q): C 176.350 176.350 175.062 1.288 RESID 16 (Q): CA 56.640 56.640 55.854 0.786 RESID 16 (Q): CB 29.096 29.096 28.282 0.814 RESID 16 (Q): H 8.292 8.292 7.851 0.441 RESID 17 (S): N 115.772 115.772 115.222 0.550 RESID 17 (S): HA 4.390 4.390 4.607 -0.217 RESID 17 (S): C 174.799 174.799 173.067 1.732 RESID 17 (S): CA 59.165 59.165 58.193 0.972 RESID 17 (S): CB 63.651 63.651 65.472 -1.821 RESID 17 (S): H 8.224 8.224 7.701 0.523 RESID 18 (E): N 121.211 121.211 121.401 -0.190 RESID 18 (E): HA 4.318 4.318 4.165 0.153 RESID 18 (E): C 176.201 176.201 175.483 0.718 RESID 18 (E): CA 56.725 56.725 58.072 -1.347 RESID 18 (E): CB 28.965 28.965 29.018 -0.053 RESID 18 (E): H 8.285 8.285 8.910 -0.625 RESID 19 (C): N 118.653 118.653 119.014 -0.361 RESID 19 (C): HA 4.423 4.423 4.567 -0.144 RESID 19 (C): C 174.698 174.698 174.075 0.623 RESID 19 (C): CA 59.075 59.075 58.125 0.950 RESID 19 (C): CB 27.850 27.850 28.015 -0.165 RESID 19 (C): H 8.202 8.202 8.416 -0.214 RESID 20 (E): N 121.851 121.851 116.417 5.434 RESID 20 (E): HA 4.265 4.265 3.869 0.396 RESID 20 (E): C 176.100 176.100 174.826 1.274 RESID 20 (E): CA 56.822 56.822 58.126 -1.304 RESID 20 (E): CB 28.976 28.976 26.692 2.284 RESID 20 (E): H 8.349 8.349 8.745 -0.396 RESID 21 (Y): N 118.491 118.491 119.888 -1.397 RESID 21 (Y): HA 4.418 4.418 4.884 -0.466 RESID 21 (Y): C 175.881 175.881 175.590 0.291 RESID 21 (Y): CA 58.731 58.731 57.077 1.654 RESID 21 (Y): CB 38.626 38.626 37.593 1.033 RESID 21 (Y): H 7.974 7.974 8.783 -0.809 RESID 22 (T): N 112.161 112.161 116.667 -4.506 RESID 22 (T): HA 4.105 4.105 3.733 0.372 RESID 22 (T): C 174.666 174.666 173.495 1.171 RESID 22 (T): CA 63.190 63.190 63.502 -0.312 RESID 22 (T): CB 69.306 69.306 68.859 0.447 RESID 22 (T): H 7.747 7.747 8.934 -1.187 RESID 23 (D): N 120.529 120.529 119.098 1.431 RESID 23 (D): HA 4.654 4.654 4.690 -0.036 RESID 23 (D): C 176.119 176.119 175.744 0.375 RESID 23 (D): CA 53.903 53.903 54.562 -0.659 RESID 23 (D): CB 39.138 39.138 40.437 -1.299 RESID 23 (D): H 8.114 8.114 8.821 -0.707 RESID 24 (W): N 121.466 121.466 116.656 4.810 RESID 24 (W): HA 4.476 4.476 4.623 -0.147 RESID 24 (W): C 176.578 176.578 176.124 0.454 RESID 24 (W): CA 58.311 58.311 57.020 1.291 RESID 24 (W): CB 29.186 29.186 29.487 -0.301 RESID 24 (W): H 8.034 8.034 7.127 0.907 RESID 25 (K): N 119.430 119.430 118.859 0.571 RESID 25 (K): HA 4.045 4.045 3.141 0.904 RESID 25 (K): C 176.798 176.798 175.440 1.358 RESID 25 (K): CA 57.761 57.761 57.270 0.491 RESID 25 (K): CB 32.409 32.409 31.340 1.069 RESID 25 (K): H 7.880 7.880 7.054 0.826 RESID 26 (S): N 113.780 113.780 110.815 2.965 RESID 26 (S): HA 4.461 4.461 4.493 -0.032 RESID 26 (S): C 174.957 174.957 173.940 1.017 RESID 26 (S): CA 58.760 58.760 58.358 0.402 RESID 26 (S): CB 63.889 63.889 63.035 0.854 RESID 26 (S): H 7.893 7.893 7.889 0.004 RESID 27 (S): N 116.730 116.730 117.344 -0.614 RESID 27 (S): HA 4.328 4.328 4.233 0.095 RESID 27 (S): C 175.563 175.563 174.430 1.133 RESID 27 (S): CA 59.856 59.856 59.819 0.037 RESID 27 (S): CB 63.819 63.819 62.521 1.298 RESID 27 (S): H 8.137 8.137 8.543 -0.406 RESID 28 (G): N 110.734 110.734 105.101 5.633 RESID 28 (G): C 174.314 174.314 173.660 0.654 RESID 28 (G): CA 46.125 46.125 45.811 0.314 RESID 28 (G): H 8.477 8.477 8.027 0.450 RESID 29 (A): N 121.690 121.690 122.305 -0.615 RESID 29 (A): HA 4.289 4.289 4.400 -0.111 RESID 29 (A): C 177.330 177.330 177.549 -0.219 RESID 29 (A): CA 53.174 53.174 52.778 0.396 RESID 29 (A): CB 19.884 19.884 19.139 0.745 RESID 29 (A): H 8.189 8.189 8.289 -0.100 RESID 30 (L): N 117.292 117.292 112.626 4.666 RESID 30 (L): HA 4.079 4.079 4.874 -0.795 RESID 30 (L): C 177.377 177.377 177.056 0.321 RESID 30 (L): CA 58.234 58.234 55.566 2.668 RESID 30 (L): CB 42.414 42.414 42.590 -0.176 RESID 30 (L): H 7.873 7.873 7.869 0.004 RESID 31 (I): N 116.517 116.517 120.877 -4.360 RESID 31 (I): HA 3.883 3.883 4.337 -0.454 RESID 31 (I): CA 66.266 66.266 63.618 2.648 RESID 31 (I): CB 34.756 34.756 34.907 -0.151 RESID 31 (I): H 8.262 8.262 8.209 0.053 RESID 32 (P): HA 4.212 4.212 4.536 -0.324 RESID 32 (P): CA 65.993 65.993 64.879 1.114 RESID 32 (P): CB 30.992 30.992 30.851 0.141 RESID 33 (A): N 118.208 118.208 120.411 -2.203 RESID 33 (A): HA 4.066 4.066 4.363 -0.297 RESID 33 (A): C 178.814 178.814 178.900 -0.086 RESID 33 (A): CA 55.689 55.689 52.811 2.878 RESID 33 (A): CB 18.379 18.379 19.684 -1.305 RESID 33 (A): H 7.613 7.613 7.425 0.188 RESID 34 (I): N 117.730 117.730 119.269 -1.539 RESID 34 (I): HA 3.665 3.665 3.606 0.059 RESID 34 (I): C 177.826 177.826 177.974 -0.148 RESID 34 (I): CA 65.154 65.154 65.143 0.011 RESID 34 (I): CB 37.283 37.283 37.352 -0.069 RESID 34 (I): H 8.259 8.259 7.500 0.759 RESID 35 (Y): N 118.693 118.693 120.092 -1.399 RESID 35 (Y): HA 4.093 4.093 4.094 -0.001 RESID 35 (Y): C 177.885 177.885 177.136 0.749 RESID 35 (Y): CA 61.638 61.638 60.839 0.799 RESID 35 (Y): CB 37.924 37.924 38.036 -0.112 RESID 35 (Y): H 8.347 8.347 7.662 0.685 RESID 36 (M): N 117.356 117.356 118.640 -1.284 RESID 36 (M): HA 4.220 4.220 3.377 0.843 RESID 36 (M): C 177.903 177.903 178.087 -0.184 RESID 36 (M): CA 58.653 58.653 57.917 0.736 RESID 36 (M): CB 32.172 32.172 32.723 -0.551 RESID 36 (M): H 8.252 8.252 7.584 0.668 RESID 37 (L): N 119.978 119.978 119.877 0.101 RESID 37 (L): HA 4.028 4.028 4.146 -0.118 RESID 37 (L): C 178.393 178.393 176.035 2.358 RESID 37 (L): CA 58.642 58.642 55.903 2.739 RESID 37 (L): CB 41.989 41.989 40.299 1.690 RESID 37 (L): H 8.301 8.301 8.301 -0.000 RESID 38 (V): N 117.991 117.991 115.718 2.273 RESID 38 (V): HA 3.502 3.502 4.286 -0.784 RESID 38 (V): C 177.962 177.962 176.559 1.403 RESID 38 (V): CA 67.155 67.155 63.081 4.074 RESID 38 (V): CB 31.415 31.415 34.040 -2.625 RESID 38 (V): H 8.414 8.414 7.798 0.616 RESID 39 (F): N 119.830 119.830 122.743 -2.913 RESID 39 (F): HA 4.178 4.178 4.257 -0.079 RESID 39 (F): C 178.233 178.233 175.921 2.312 RESID 39 (F): CA 61.503 61.503 60.999 0.504 RESID 39 (F): CB 39.058 39.058 39.448 -0.390 RESID 39 (F): H 8.337 8.337 7.548 0.789 RESID 40 (L): N 119.985 119.985 112.038 7.947 RESID 40 (L): HA 3.966 3.966 4.235 -0.269 RESID 40 (L): C 179.279 179.279 174.963 4.316 RESID 40 (L): CA 57.872 57.872 54.385 3.487 RESID 40 (L): CB 42.387 42.387 43.337 -0.950 RESID 40 (L): H 8.603 8.603 7.228 1.375 RESID 41 (L): N 118.649 118.649 120.937 -2.288 RESID 41 (L): HA 4.044 4.044 4.503 -0.459 RESID 41 (L): C 178.670 178.670 175.975 2.695 RESID 41 (L): CA 57.683 57.683 55.128 2.555 RESID 41 (L): CB 41.931 41.931 42.764 -0.834 RESID 41 (L): H 8.486 8.486 7.433 1.053 RESID 42 (G): N 105.262 105.262 111.233 -5.971 RESID 42 (G): C 174.814 174.814 173.888 0.926 RESID 42 (G): CA 46.405 46.405 46.020 0.385 RESID 42 (G): H 8.289 8.289 8.361 -0.072 RESID 43 (T): N 111.955 111.955 115.361 -3.406 RESID 43 (T): HA 4.243 4.243 4.449 -0.206 RESID 43 (T): C 175.888 175.888 175.607 0.281 RESID 43 (T): CA 63.505 63.505 62.981 0.524 RESID 43 (T): CB 69.598 69.598 69.757 -0.159 RESID 43 (T): H 7.891 7.891 7.738 0.153 RESID 44 (T): N 111.997 111.997 117.645 -5.648 RESID 44 (T): HA 4.320 4.320 4.104 0.216 RESID 44 (T): C 175.543 175.543 174.742 0.801 RESID 44 (T): CA 63.009 63.009 64.220 -1.211 RESID 44 (T): CB 69.881 69.881 68.874 1.007 RESID 44 (T): H 7.740 7.740 8.313 -0.573 RESID 45 (G): N 109.564 109.564 108.250 1.314 RESID 45 (G): C 174.928 174.928 173.194 1.734 RESID 45 (G): CA 46.420 46.420 44.590 1.830 RESID 45 (G): H 8.243 8.243 8.116 0.127 RESID 46 (N): N 117.851 117.851 120.354 -2.503 RESID 46 (N): HA 4.717 4.717 4.386 0.331 RESID 46 (N): C 176.127 176.127 175.297 0.830 RESID 46 (N): CA 54.614 54.614 53.917 0.697 RESID 46 (N): CB 39.311 39.311 36.838 2.473 RESID 46 (N): H 8.170 8.170 8.485 -0.315 RESID 47 (G): N 108.287 108.287 112.357 -4.070 RESID 47 (G): C 174.612 174.612 175.142 -0.530 RESID 47 (G): CA 47.241 47.241 45.211 2.030 RESID 47 (G): H 8.663 8.663 8.554 0.109 RESID 48 (L): N 120.479 120.479 123.164 -2.685 RESID 48 (L): HA 4.268 4.268 4.823 -0.555 RESID 48 (L): C 179.407 179.407 177.635 1.772 RESID 48 (L): CA 57.592 57.592 56.688 0.904 RESID 48 (L): CB 41.738 41.738 42.801 -1.063 RESID 48 (L): H 8.149 8.149 8.547 -0.398 RESID 49 (V): N 119.968 119.968 112.966 7.002 RESID 49 (V): HA 3.816 3.816 4.131 -0.315 RESID 49 (V): C 177.444 177.444 176.254 1.190 RESID 49 (V): CA 65.943 65.943 62.961 2.982 RESID 49 (V): CB 31.678 31.678 31.294 0.384 RESID 49 (V): H 7.969 7.969 7.414 0.555 RESID 50 (L): N 119.329 119.329 119.333 -0.004 RESID 50 (L): HA 4.012 4.012 4.713 -0.701 RESID 50 (L): C 178.085 178.085 177.111 0.974 RESID 50 (L): CA 57.917 57.917 55.333 2.584 RESID 50 (L): CB 41.706 41.706 43.029 -1.323 RESID 50 (L): H 7.814 7.814 7.680 0.134 RESID 51 (W): N 118.186 118.186 122.273 -4.087 RESID 51 (W): HA 4.489 4.489 4.830 -0.341 RESID 51 (W): C 177.377 177.377 177.349 0.028 RESID 51 (W): CA 60.058 60.058 59.259 0.799 RESID 51 (W): CB 29.781 29.781 30.260 -0.479 RESID 51 (W): H 8.125 8.125 7.610 0.515 RESID 52 (T): N 113.180 113.180 113.815 -0.635 RESID 52 (T): HA 3.787 3.787 3.311 0.476 RESID 52 (T): C 176.309 176.309 176.160 0.149 RESID 52 (T): CA 66.473 66.473 64.093 2.380 RESID 52 (T): CB 68.865 68.865 67.791 1.074 RESID 52 (T): H 8.079 8.079 7.146 0.933 RESID 53 (V): N 119.953 119.953 120.171 -0.218 RESID 53 (V): HA 3.648 3.648 3.614 0.034 RESID 53 (V): C 177.252 177.252 176.959 0.293 RESID 53 (V): CA 66.086 66.086 65.366 0.720 RESID 53 (V): CB 31.704 31.704 31.559 0.145 RESID 53 (V): H 7.913 7.913 7.809 0.104 RESID 54 (F): N 118.204 118.204 116.636 1.568 RESID 54 (F): HA 4.247 4.247 4.249 -0.002 RESID 54 (F): C 177.144 177.144 175.683 1.461 RESID 54 (F): CA 60.454 60.454 59.457 0.997 RESID 54 (F): CB 39.116 39.116 39.088 0.028 RESID 54 (F): H 8.030 8.030 8.050 -0.020 RESID 55 (R): N 117.725 117.725 117.802 -0.077 RESID 55 (R): HA 3.884 3.884 4.328 -0.444 RESID 55 (R): C 177.443 177.443 177.616 -0.173 RESID 55 (R): CA 57.554 57.554 57.510 0.044 RESID 55 (R): CB 29.807 29.807 30.953 -1.146 RESID 55 (R): H 8.034 8.034 7.601 0.433 RESID 56 (K): N 118.622 118.622 120.065 -1.443 RESID 56 (K): HA 4.164 4.164 3.936 0.228 RESID 56 (K): C 177.418 177.418 178.143 -0.725 RESID 56 (K): CA 57.517 57.517 58.893 -1.376 RESID 56 (K): CB 32.808 32.808 32.528 0.280 RESID 56 (K): H 7.804 7.804 7.671 0.133 RESID 57 (K): N 118.937 118.937 115.747 3.190 RESID 57 (K): HA 4.258 4.258 3.932 0.326 RESID 57 (K): C 177.029 177.029 177.516 -0.487 RESID 57 (K): CA 56.610 56.610 56.834 -0.224 RESID 57 (K): CB 32.878 32.878 31.685 1.193 RESID 57 (K): H 7.974 7.974 7.482 0.492 RESID 58 (G): N 107.785 107.785 108.333 -0.548 RESID 58 (G): C 173.543 173.543 174.243 -0.700 RESID 58 (G): CA 45.473 45.473 46.154 -0.681 RESID 58 (G): H 8.136 8.136 7.351 0.785 RESID 59 (H): N 117.024 117.024 121.794 -4.770 RESID 59 (H): HA 4.622 4.622 4.740 -0.118 RESID 59 (H): C 174.183 174.183 173.779 0.404 RESID 59 (H): CA 55.281 55.281 55.606 -0.326 RESID 59 (H): CB 29.081 29.081 30.572 -1.491 RESID 59 (H): H 8.163 8.163 8.139 0.024 RESID 60 (H): N 118.841 118.841 118.835 0.006 RESID 60 (H): HA 4.630 4.630 4.732 -0.102 RESID 60 (H): C 174.157 174.157 173.398 0.759 RESID 60 (H): CA 55.340 55.340 56.159 -0.819 RESID 60 (H): CB 29.104 29.104 33.061 -3.957 RESID 60 (H): H 8.507 8.507 7.749 0.758 RESID 61 (H): N 119.636 119.636 119.425 0.211 RESID 61 (H): HA 4.654 4.654 4.849 -0.195 RESID 61 (H): C 174.095 174.095 174.776 -0.681 RESID 61 (H): CA 55.329 55.329 55.780 -0.451 RESID 61 (H): CB 29.234 29.234 30.527 -1.293 RESID 61 (H): H 8.613 8.613 8.725 -0.112 RESID 62 (H): N 120.286 120.286 123.136 -2.850 RESID 62 (H): HA 4.660 4.660 4.430 0.230 RESID 62 (H): C 173.928 173.928 175.486 -1.558 RESID 62 (H): CA 55.356 55.356 57.339 -1.983 RESID 62 (H): CB 29.329 29.329 30.223 -0.894 RESID 62 (H): H 8.680 8.680 8.742 -0.062 RESID 63 (H): N 120.408 120.408 113.818 6.590 RESID 63 (H): HA 4.649 4.649 4.754 -0.105 RESID 63 (H): C 173.437 173.437 175.127 -1.690 RESID 63 (H): CA 55.564 55.564 55.772 -0.208 RESID 63 (H): CB 29.483 29.483 28.935 0.548 RESID 63 (H): H 8.541 8.541 7.774 0.767 N HA C CA CB H RESID 3 (E): 3.447 0.302 -0.194 -1.371 -0.552 0.207 RESID 4 (G): -0.957 ----- 0.671 1.016 ----- 0.055 RESID 5 (G): -0.046 ----- -0.696 0.782 ----- 0.773 RESID 6 (D): 0.552 0.158 -1.592 -2.433 -1.780 -0.079 RESID 7 (F): 8.095 -0.198 2.066 1.406 -0.930 0.806 RESID 8 (D): -3.812 0.554 0.044 -0.333 -1.674 0.617 RESID 9 (N): -4.956 0.276 1.182 -0.378 -0.374 0.150 RESID 10 (Y): 2.259 -0.320 0.732 2.107 -1.261 0.505 RESID 11 (Y): -1.421 0.151 -0.811 0.167 0.430 0.028 RESID 12 (G): -3.479 ----- -0.899 0.473 ----- -0.367 RESID 13 (A): 0.627 -0.117 -0.604 -0.644 0.243 -0.132 RESID 14 (D): -0.799 0.080 -2.630 -2.950 -1.458 -0.415 RESID 15 (N): 0.973 0.170 -0.692 -1.728 0.002 0.486 RESID 16 (Q): 2.780 -0.159 1.288 0.786 0.814 0.441 RESID 17 (S): 0.550 -0.217 1.732 0.972 -1.821 0.523 RESID 18 (E): -0.190 0.153 0.718 -1.347 -0.053 -0.625 RESID 19 (C): -0.361 -0.144 0.623 0.950 -0.165 -0.214 RESID 20 (E): 5.434 0.396 1.274 -1.304 2.284 -0.396 RESID 21 (Y): -1.397 -0.466 0.291 1.654 1.033 -0.809 RESID 22 (T): -4.506 0.372 1.171 -0.312 0.447 -1.187 RESID 23 (D): 1.431 -0.036 0.375 -0.659 -1.299 -0.707 RESID 24 (W): 4.810 -0.147 0.454 1.291 -0.301 0.907 RESID 25 (K): 0.571 0.904 1.358 0.491 1.069 0.826 RESID 26 (S): 2.965 -0.032 1.017 0.402 0.854 0.004 RESID 27 (S): -0.614 0.095 1.133 0.037 1.298 -0.406 RESID 28 (G): 5.633 ----- 0.654 0.314 ----- 0.450 RESID 29 (A): -0.615 -0.111 -0.219 0.396 0.745 -0.100 RESID 30 (L): 4.666 -0.795 0.321 2.668 -0.176 0.004 RESID 31 (I): -4.360 -0.454 ----- 2.648 -0.151 0.053 RESID 32 (P): ----- -0.324 ----- 1.114 0.141 ----- RESID 33 (A): -2.203 -0.297 -0.086 2.878 -1.305 0.188 RESID 34 (I): -1.539 0.059 -0.148 0.011 -0.069 0.759 RESID 35 (Y): -1.399 -0.001 0.749 0.799 -0.112 0.685 RESID 36 (M): -1.284 0.843 -0.184 0.736 -0.551 0.668 RESID 37 (L): 0.101 -0.118 2.358 2.739 1.690 -0.000 RESID 38 (V): 2.273 -0.784 1.403 4.074 -2.625 0.616 RESID 39 (F): -2.913 -0.079 2.312 0.504 -0.390 0.789 RESID 40 (L): 7.947 -0.269 4.316 3.487 -0.950 1.375 RESID 41 (L): -2.288 -0.459 2.695 2.555 -0.834 1.053 RESID 42 (G): -5.971 ----- 0.926 0.385 ----- -0.072 RESID 43 (T): -3.406 -0.206 0.281 0.524 -0.159 0.153 RESID 44 (T): -5.648 0.216 0.801 -1.211 1.007 -0.573 RESID 45 (G): 1.314 ----- 1.734 1.830 ----- 0.127 RESID 46 (N): -2.503 0.331 0.830 0.697 2.473 -0.315 RESID 47 (G): -4.070 ----- -0.530 2.030 ----- 0.109 RESID 48 (L): -2.685 -0.555 1.772 0.904 -1.063 -0.398 RESID 49 (V): 7.002 -0.315 1.190 2.982 0.384 0.555 RESID 50 (L): -0.004 -0.701 0.974 2.584 -1.323 0.134 RESID 51 (W): -4.087 -0.341 0.028 0.799 -0.479 0.515 RESID 52 (T): -0.635 0.476 0.149 2.380 1.074 0.933 RESID 53 (V): -0.218 0.034 0.293 0.720 0.145 0.104 RESID 54 (F): 1.568 -0.002 1.461 0.997 0.028 -0.020 RESID 55 (R): -0.077 -0.444 -0.173 0.044 -1.146 0.433 RESID 56 (K): -1.443 0.228 -0.725 -1.376 0.280 0.133 RESID 57 (K): 3.190 0.326 -0.487 -0.224 1.193 0.492 RESID 58 (G): -0.548 ----- -0.700 -0.681 ----- 0.785 RESID 59 (H): -4.770 -0.118 0.404 -0.326 -1.491 0.024 RESID 60 (H): 0.006 -0.102 0.759 -0.819 -3.957 0.758 RESID 61 (H): 0.211 -0.195 -0.681 -0.451 -1.293 -0.112 RESID 62 (H): -2.850 0.230 -1.558 -1.983 -0.894 -0.062 RESID 63 (H): 6.590 -0.105 -1.690 -0.208 0.548 0.767 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 61 Average Difference: 0.030 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 67 Average Difference: 0.002 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 60 Average Difference: -0.449 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 62 Average Difference: -0.535 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 54 Average Difference: 0.231 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 61 Average Difference: -0.201 +/- 0.509 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 123.563 -0.131 RESID 2 (E): HA 4.409 4.409 4.514 -0.105 RESID 2 (E): C 175.510 175.510 175.465 0.045 RESID 2 (E): CA 56.216 56.216 57.109 -0.893 RESID 2 (E): CB 29.538 29.538 30.950 -1.412 RESID 2 (E): H 8.824 8.824 8.765 0.059 RESID 3 (E): N 121.813 121.813 121.760 0.053 RESID 3 (E): HA 4.378 4.378 4.141 0.237 RESID 3 (E): C 176.299 176.299 177.294 -0.995 RESID 3 (E): CA 56.292 56.292 57.429 -1.137 RESID 3 (E): CB 29.452 29.452 30.068 -0.616 RESID 3 (E): H 8.546 8.546 8.611 -0.065 RESID 4 (G): N 109.619 109.619 107.975 1.644 RESID 4 (G): C 174.449 174.449 173.713 0.736 RESID 4 (G): CA 45.530 45.530 44.822 0.708 RESID 4 (G): H 8.463 8.463 8.659 -0.196 RESID 5 (G): N 108.241 108.241 110.314 -2.073 RESID 5 (G): C 173.965 173.965 173.391 0.574 RESID 5 (G): CA 45.452 45.452 44.919 0.533 RESID 5 (G): H 8.220 8.220 8.120 0.100 RESID 6 (D): N 119.184 119.184 123.784 -4.600 RESID 6 (D): HA 4.598 4.598 4.595 0.003 RESID 6 (D): C 175.801 175.801 175.263 0.538 RESID 6 (D): CA 53.912 53.912 55.784 -1.872 RESID 6 (D): CB 39.335 39.335 39.693 -0.358 RESID 6 (D): H 8.329 8.329 8.557 -0.228 RESID 7 (F): N 119.589 119.589 119.275 0.314 RESID 7 (F): HA 4.480 4.480 4.620 -0.140 RESID 7 (F): C 175.881 175.881 175.128 0.753 RESID 7 (F): CA 58.821 58.821 58.011 0.810 RESID 7 (F): CB 39.082 39.082 40.455 -1.373 RESID 7 (F): H 8.342 8.342 8.237 0.105 RESID 8 (D): N 118.430 118.430 120.428 -1.998 RESID 8 (D): HA 4.456 4.456 4.447 0.009 RESID 8 (D): C 175.642 175.642 175.572 0.070 RESID 8 (D): CA 54.603 54.603 55.405 -0.802 RESID 8 (D): CB 38.584 38.584 41.022 -2.438 RESID 8 (D): H 8.223 8.223 8.948 -0.725 RESID 9 (N): N 117.097 117.097 121.924 -4.827 RESID 9 (N): HA 4.559 4.559 4.829 -0.270 RESID 9 (N): C 175.264 175.264 176.057 -0.793 RESID 9 (N): CA 53.844 53.844 53.304 0.540 RESID 9 (N): CB 38.715 38.715 39.582 -0.867 RESID 9 (N): H 8.069 8.069 8.793 -0.724 RESID 10 (Y): N 119.007 119.007 118.223 0.784 RESID 10 (Y): HA 4.349 4.349 4.083 0.266 RESID 10 (Y): C 175.387 175.387 175.886 -0.499 RESID 10 (Y): CA 59.194 59.194 60.752 -1.558 RESID 10 (Y): CB 38.828 38.828 37.479 1.349 RESID 10 (Y): H 7.901 7.901 8.674 -0.773 RESID 11 (Y): N 117.992 117.992 119.344 -1.352 RESID 11 (Y): HA 4.443 4.443 4.157 0.286 RESID 11 (Y): C 175.765 175.765 176.504 -0.739 RESID 11 (Y): CA 58.372 58.372 59.104 -0.732 RESID 11 (Y): CB 38.794 38.794 37.273 1.520 RESID 11 (Y): H 7.885 7.885 8.352 -0.467 RESID 12 (G): N 108.601 108.601 108.094 0.507 RESID 12 (G): C 173.934 173.934 174.307 -0.373 RESID 12 (G): CA 45.489 45.489 45.843 -0.354 RESID 12 (G): H 7.861 7.861 8.859 -0.998 RESID 13 (A): N 122.926 122.926 123.059 -0.133 RESID 13 (A): HA 4.279 4.279 3.828 0.451 RESID 13 (A): C 177.457 177.457 179.257 -1.800 RESID 13 (A): CA 52.782 52.782 54.613 -1.831 RESID 13 (A): CB 19.447 19.447 17.172 2.275 RESID 13 (A): H 7.985 7.985 7.593 0.392 RESID 14 (D): N 117.380 117.380 119.874 -2.494 RESID 14 (D): HA 4.640 4.640 4.346 0.294 RESID 14 (D): C 175.428 175.428 178.437 -3.009 RESID 14 (D): CA 53.672 53.672 57.054 -3.382 RESID 14 (D): CB 39.365 39.365 40.499 -1.134 RESID 14 (D): H 8.330 8.330 8.724 -0.394 RESID 15 (N): N 118.465 118.465 115.485 2.980 RESID 15 (N): HA 4.639 4.639 4.418 0.221 RESID 15 (N): C 175.467 175.467 175.427 0.040 RESID 15 (N): CA 53.657 53.657 55.185 -1.528 RESID 15 (N): CB 38.968 38.968 38.564 0.404 RESID 15 (N): H 8.207 8.207 8.210 -0.003 RESID 16 (Q): N 119.741 119.741 117.378 2.363 RESID 16 (Q): HA 4.315 4.315 4.130 0.185 RESID 16 (Q): C 176.350 176.350 175.341 1.009 RESID 16 (Q): CA 56.640 56.640 54.083 2.557 RESID 16 (Q): CB 29.096 29.096 28.233 0.863 RESID 16 (Q): H 8.292 8.292 7.759 0.533 RESID 17 (S): N 115.772 115.772 117.306 -1.534 RESID 17 (S): HA 4.390 4.390 4.489 -0.099 RESID 17 (S): C 174.799 174.799 174.369 0.430 RESID 17 (S): CA 59.165 59.165 58.548 0.617 RESID 17 (S): CB 63.651 63.651 62.833 0.818 RESID 17 (S): H 8.224 8.224 7.674 0.550 RESID 18 (E): N 121.211 121.211 121.104 0.107 RESID 18 (E): HA 4.318 4.318 3.987 0.331 RESID 18 (E): C 176.201 176.201 175.622 0.579 RESID 18 (E): CA 56.725 56.725 57.598 -0.873 RESID 18 (E): CB 28.965 28.965 27.786 1.179 RESID 18 (E): H 8.285 8.285 8.568 -0.283 RESID 19 (C): N 118.653 118.653 118.956 -0.303 RESID 19 (C): HA 4.423 4.423 4.333 0.090 RESID 19 (C): C 174.698 174.698 175.048 -0.350 RESID 19 (C): CA 59.075 59.075 60.351 -1.276 RESID 19 (C): CB 27.850 27.850 28.956 -1.106 RESID 19 (C): H 8.202 8.202 8.256 -0.054 RESID 20 (E): N 121.851 121.851 116.545 5.306 RESID 20 (E): HA 4.265 4.265 4.338 -0.073 RESID 20 (E): C 176.100 176.100 174.820 1.280 RESID 20 (E): CA 56.822 56.822 56.376 0.446 RESID 20 (E): CB 28.976 28.976 29.040 -0.064 RESID 20 (E): H 8.349 8.349 8.223 0.126 RESID 21 (Y): N 118.491 118.491 119.663 -1.172 RESID 21 (Y): HA 4.418 4.418 5.021 -0.603 RESID 21 (Y): C 175.881 175.881 176.218 -0.337 RESID 21 (Y): CA 58.731 58.731 58.510 0.221 RESID 21 (Y): CB 38.626 38.626 38.992 -0.366 RESID 21 (Y): H 7.974 7.974 8.269 -0.295 RESID 22 (T): N 112.161 112.161 112.565 -0.404 RESID 22 (T): HA 4.105 4.105 4.377 -0.272 RESID 22 (T): C 174.666 174.666 174.092 0.574 RESID 22 (T): CA 63.190 63.190 63.541 -0.351 RESID 22 (T): CB 69.306 69.306 68.969 0.337 RESID 22 (T): H 7.747 7.747 8.224 -0.477 RESID 23 (D): N 120.529 120.529 121.570 -1.041 RESID 23 (D): HA 4.654 4.654 4.690 -0.036 RESID 23 (D): C 176.119 176.119 176.469 -0.350 RESID 23 (D): CA 53.903 53.903 54.791 -0.888 RESID 23 (D): CB 39.138 39.138 40.889 -1.751 RESID 23 (D): H 8.114 8.114 8.427 -0.313 RESID 24 (W): N 121.466 121.466 116.415 5.051 RESID 24 (W): HA 4.476 4.476 4.658 -0.182 RESID 24 (W): C 176.578 176.578 175.484 1.094 RESID 24 (W): CA 58.311 58.311 56.864 1.448 RESID 24 (W): CB 29.186 29.186 29.739 -0.553 RESID 24 (W): H 8.034 8.034 7.359 0.675 RESID 25 (K): N 119.430 119.430 121.066 -1.636 RESID 25 (K): HA 4.045 4.045 2.953 1.092 RESID 25 (K): C 176.798 176.798 175.039 1.759 RESID 25 (K): CA 57.761 57.761 56.614 1.147 RESID 25 (K): CB 32.409 32.409 31.658 0.751 RESID 25 (K): H 7.880 7.880 6.349 1.531 RESID 26 (S): N 113.780 113.780 117.475 -3.695 RESID 26 (S): HA 4.461 4.461 4.481 -0.020 RESID 26 (S): C 174.957 174.957 173.660 1.297 RESID 26 (S): CA 58.760 58.760 57.923 0.837 RESID 26 (S): CB 63.889 63.889 65.024 -1.135 RESID 26 (S): H 7.893 7.893 7.372 0.521 RESID 27 (S): N 116.730 116.730 122.043 -5.313 RESID 27 (S): HA 4.328 4.328 4.325 0.003 RESID 27 (S): C 175.563 175.563 174.505 1.058 RESID 27 (S): CA 59.856 59.856 58.390 1.466 RESID 27 (S): CB 63.819 63.819 62.030 1.789 RESID 27 (S): H 8.137 8.137 8.716 -0.579 RESID 28 (G): N 110.734 110.734 110.844 -0.110 RESID 28 (G): C 174.314 174.314 174.518 -0.204 RESID 28 (G): CA 46.125 46.125 44.668 1.457 RESID 28 (G): H 8.477 8.477 8.459 0.018 RESID 29 (A): N 121.690 121.690 118.570 3.120 RESID 29 (A): HA 4.289 4.289 3.973 0.316 RESID 29 (A): C 177.330 177.330 176.952 0.378 RESID 29 (A): CA 53.174 53.174 52.790 0.384 RESID 29 (A): CB 19.884 19.884 17.722 2.162 RESID 29 (A): H 8.189 8.189 7.869 0.320 RESID 30 (L): N 117.292 117.292 118.103 -0.811 RESID 30 (L): HA 4.079 4.079 4.366 -0.287 RESID 30 (L): C 177.377 177.377 178.367 -0.990 RESID 30 (L): CA 58.234 58.234 56.301 1.933 RESID 30 (L): CB 42.414 42.414 42.044 0.370 RESID 30 (L): H 7.873 7.873 7.950 -0.077 RESID 31 (I): N 116.517 116.517 121.432 -4.915 RESID 31 (I): HA 3.883 3.883 4.060 -0.177 RESID 31 (I): CA 66.266 66.266 66.137 0.129 RESID 31 (I): CB 34.756 34.756 35.121 -0.365 RESID 31 (I): H 8.262 8.262 8.076 0.186 RESID 32 (P): HA 4.212 4.212 4.289 -0.077 RESID 32 (P): CA 65.993 65.993 65.647 0.346 RESID 32 (P): CB 30.992 30.992 30.891 0.101 RESID 33 (A): N 118.208 118.208 120.296 -2.088 RESID 33 (A): HA 4.066 4.066 4.361 -0.295 RESID 33 (A): C 178.814 178.814 179.358 -0.544 RESID 33 (A): CA 55.689 55.689 53.062 2.627 RESID 33 (A): CB 18.379 18.379 19.752 -1.373 RESID 33 (A): H 7.613 7.613 7.071 0.542 RESID 34 (I): N 117.730 117.730 119.797 -2.067 RESID 34 (I): HA 3.665 3.665 3.641 0.024 RESID 34 (I): C 177.826 177.826 177.860 -0.034 RESID 34 (I): CA 65.154 65.154 65.024 0.130 RESID 34 (I): CB 37.283 37.283 38.087 -0.803 RESID 34 (I): H 8.259 8.259 7.920 0.339 RESID 35 (Y): N 118.693 118.693 119.310 -0.617 RESID 35 (Y): HA 4.093 4.093 4.324 -0.231 RESID 35 (Y): C 177.885 177.885 176.863 1.022 RESID 35 (Y): CA 61.638 61.638 61.298 0.340 RESID 35 (Y): CB 37.924 37.924 38.726 -0.802 RESID 35 (Y): H 8.347 8.347 8.301 0.046 RESID 36 (M): N 117.356 117.356 120.039 -2.683 RESID 36 (M): HA 4.220 4.220 4.329 -0.109 RESID 36 (M): C 177.903 177.903 177.247 0.656 RESID 36 (M): CA 58.653 58.653 58.824 -0.171 RESID 36 (M): CB 32.172 32.172 33.112 -0.940 RESID 36 (M): H 8.252 8.252 8.196 0.056 RESID 37 (L): N 119.978 119.978 118.000 1.978 RESID 37 (L): HA 4.028 4.028 4.147 -0.119 RESID 37 (L): C 178.393 178.393 177.189 1.204 RESID 37 (L): CA 58.642 58.642 56.733 1.909 RESID 37 (L): CB 41.989 41.989 40.959 1.030 RESID 37 (L): H 8.301 8.301 8.165 0.136 RESID 38 (V): N 117.991 117.991 116.899 1.092 RESID 38 (V): HA 3.502 3.502 3.979 -0.477 RESID 38 (V): C 177.962 177.962 176.053 1.909 RESID 38 (V): CA 67.155 67.155 62.949 4.206 RESID 38 (V): CB 31.415 31.415 33.819 -2.405 RESID 38 (V): H 8.414 8.414 7.250 1.164 RESID 39 (F): N 119.830 119.830 122.581 -2.751 RESID 39 (F): HA 4.178 4.178 4.057 0.121 RESID 39 (F): C 178.233 178.233 175.951 2.282 RESID 39 (F): CA 61.503 61.503 60.822 0.680 RESID 39 (F): CB 39.058 39.058 39.390 -0.332 RESID 39 (F): H 8.337 8.337 7.574 0.763 RESID 40 (L): N 119.985 119.985 111.519 8.466 RESID 40 (L): HA 3.966 3.966 3.991 -0.025 RESID 40 (L): C 179.279 179.279 176.215 3.064 RESID 40 (L): CA 57.872 57.872 55.106 2.765 RESID 40 (L): CB 42.387 42.387 41.670 0.717 RESID 40 (L): H 8.603 8.603 7.063 1.540 RESID 41 (L): N 118.649 118.649 116.724 1.925 RESID 41 (L): HA 4.044 4.044 4.431 -0.387 RESID 41 (L): C 178.670 178.670 176.902 1.768 RESID 41 (L): CA 57.683 57.683 54.682 3.001 RESID 41 (L): CB 41.931 41.931 42.441 -0.510 RESID 41 (L): H 8.486 8.486 7.331 1.155 RESID 42 (G): N 105.262 105.262 106.142 -0.880 RESID 42 (G): C 174.814 174.814 174.389 0.425 RESID 42 (G): CA 46.405 46.405 45.864 0.541 RESID 42 (G): H 8.289 8.289 7.689 0.600 RESID 43 (T): N 111.955 111.955 114.543 -2.588 RESID 43 (T): HA 4.243 4.243 4.420 -0.177 RESID 43 (T): C 175.888 175.888 175.810 0.078 RESID 43 (T): CA 63.505 63.505 63.626 -0.121 RESID 43 (T): CB 69.598 69.598 69.864 -0.266 RESID 43 (T): H 7.891 7.891 7.536 0.355 RESID 44 (T): N 111.997 111.997 118.480 -6.483 RESID 44 (T): HA 4.320 4.320 4.154 0.166 RESID 44 (T): C 175.543 175.543 175.941 -0.398 RESID 44 (T): CA 63.009 63.009 65.391 -2.382 RESID 44 (T): CB 69.881 69.881 68.827 1.054 RESID 44 (T): H 7.740 7.740 7.880 -0.140 RESID 45 (G): N 109.564 109.564 110.569 -1.005 RESID 45 (G): C 174.928 174.928 174.863 0.065 RESID 45 (G): CA 46.420 46.420 45.275 1.145 RESID 45 (G): H 8.243 8.243 8.279 -0.036 RESID 46 (N): N 117.851 117.851 118.282 -0.431 RESID 46 (N): HA 4.717 4.717 4.501 0.216 RESID 46 (N): C 176.127 176.127 175.264 0.863 RESID 46 (N): CA 54.614 54.614 53.473 1.141 RESID 46 (N): CB 39.311 39.311 38.099 1.212 RESID 46 (N): H 8.170 8.170 7.905 0.265 RESID 47 (G): N 108.287 108.287 109.570 -1.283 RESID 47 (G): C 174.612 174.612 174.982 -0.370 RESID 47 (G): CA 47.241 47.241 44.937 2.304 RESID 47 (G): H 8.663 8.663 8.256 0.407 RESID 48 (L): N 120.479 120.479 120.719 -0.240 RESID 48 (L): HA 4.268 4.268 4.730 -0.462 RESID 48 (L): C 179.407 179.407 177.257 2.150 RESID 48 (L): CA 57.592 57.592 55.655 1.937 RESID 48 (L): CB 41.738 41.738 41.971 -0.233 RESID 48 (L): H 8.149 8.149 7.983 0.166 RESID 49 (V): N 119.968 119.968 117.794 2.174 RESID 49 (V): HA 3.816 3.816 4.138 -0.322 RESID 49 (V): C 177.444 177.444 176.233 1.211 RESID 49 (V): CA 65.943 65.943 63.280 2.663 RESID 49 (V): CB 31.678 31.678 32.457 -0.779 RESID 49 (V): H 7.969 7.969 7.953 0.016 RESID 50 (L): N 119.329 119.329 117.518 1.811 RESID 50 (L): HA 4.012 4.012 4.866 -0.854 RESID 50 (L): C 178.085 178.085 176.984 1.101 RESID 50 (L): CA 57.917 57.917 55.521 2.396 RESID 50 (L): CB 41.706 41.706 42.152 -0.446 RESID 50 (L): H 7.814 7.814 7.508 0.306 RESID 51 (W): N 118.186 118.186 123.502 -5.316 RESID 51 (W): HA 4.489 4.489 4.737 -0.248 RESID 51 (W): C 177.377 177.377 177.395 -0.018 RESID 51 (W): CA 60.058 60.058 59.295 0.763 RESID 51 (W): CB 29.781 29.781 29.849 -0.068 RESID 51 (W): H 8.125 8.125 8.184 -0.059 RESID 52 (T): N 113.180 113.180 114.887 -1.707 RESID 52 (T): HA 3.787 3.787 3.250 0.537 RESID 52 (T): C 176.309 176.309 175.799 0.510 RESID 52 (T): CA 66.473 66.473 64.667 1.806 RESID 52 (T): CB 68.865 68.865 67.823 1.042 RESID 52 (T): H 8.079 8.079 7.869 0.210 RESID 53 (V): N 119.953 119.953 119.433 0.520 RESID 53 (V): HA 3.648 3.648 3.726 -0.078 RESID 53 (V): C 177.252 177.252 176.850 0.402 RESID 53 (V): CA 66.086 66.086 65.188 0.898 RESID 53 (V): CB 31.704 31.704 31.519 0.185 RESID 53 (V): H 7.913 7.913 8.031 -0.118 RESID 54 (F): N 118.204 118.204 117.648 0.556 RESID 54 (F): HA 4.247 4.247 4.399 -0.152 RESID 54 (F): C 177.144 177.144 175.637 1.507 RESID 54 (F): CA 60.454 60.454 59.229 1.225 RESID 54 (F): CB 39.116 39.116 38.047 1.069 RESID 54 (F): H 8.030 8.030 8.230 -0.200 RESID 55 (R): N 117.725 117.725 117.323 0.402 RESID 55 (R): HA 3.884 3.884 4.345 -0.461 RESID 55 (R): C 177.443 177.443 176.626 0.817 RESID 55 (R): CA 57.554 57.554 56.690 0.864 RESID 55 (R): CB 29.807 29.807 31.768 -1.961 RESID 55 (R): H 8.034 8.034 7.669 0.365 RESID 56 (K): N 118.622 118.622 119.327 -0.705 RESID 56 (K): HA 4.164 4.164 4.327 -0.163 RESID 56 (K): C 177.418 177.418 176.996 0.422 RESID 56 (K): CA 57.517 57.517 56.609 0.908 RESID 56 (K): CB 32.808 32.808 32.669 0.139 RESID 56 (K): H 7.804 7.804 7.691 0.113 RESID 57 (K): N 118.937 118.937 124.352 -5.415 RESID 57 (K): HA 4.258 4.258 4.159 0.099 RESID 57 (K): C 177.029 177.029 176.424 0.605 RESID 57 (K): CA 56.610 56.610 55.865 0.745 RESID 57 (K): CB 32.878 32.878 30.372 2.506 RESID 57 (K): H 7.974 7.974 7.507 0.467 RESID 58 (G): N 107.785 107.785 108.764 -0.979 RESID 58 (G): C 173.543 173.543 172.817 0.726 RESID 58 (G): CA 45.473 45.473 45.009 0.464 RESID 58 (G): H 8.136 8.136 8.146 -0.010 RESID 59 (H): N 117.024 117.024 114.932 2.092 RESID 59 (H): HA 4.622 4.622 4.212 0.410 RESID 59 (H): C 174.183 174.183 173.438 0.745 RESID 59 (H): CA 55.281 55.281 54.026 1.255 RESID 59 (H): CB 29.081 29.081 29.133 -0.052 RESID 59 (H): H 8.163 8.163 7.298 0.865 RESID 60 (H): N 118.841 118.841 122.399 -3.558 RESID 60 (H): HA 4.630 4.630 4.331 0.299 RESID 60 (H): C 174.157 174.157 175.527 -1.370 RESID 60 (H): CA 55.340 55.340 56.940 -1.600 RESID 60 (H): CB 29.104 29.104 29.791 -0.687 RESID 60 (H): H 8.507 8.507 7.648 0.859 RESID 61 (H): N 119.636 119.636 120.108 -0.472 RESID 61 (H): HA 4.654 4.654 4.277 0.377 RESID 61 (H): C 174.095 174.095 173.459 0.636 RESID 61 (H): CA 55.329 55.329 56.247 -0.918 RESID 61 (H): CB 29.234 29.234 30.169 -0.935 RESID 61 (H): H 8.613 8.613 8.600 0.013 RESID 62 (H): N 120.286 120.286 117.195 3.091 RESID 62 (H): HA 4.660 4.660 4.081 0.579 RESID 62 (H): C 173.928 173.928 173.543 0.385 RESID 62 (H): CA 55.356 55.356 55.313 0.043 RESID 62 (H): CB 29.329 29.329 32.316 -2.987 RESID 62 (H): H 8.680 8.680 7.496 1.184 RESID 63 (H): N 120.408 120.408 116.141 4.267 RESID 63 (H): HA 4.649 4.649 4.780 -0.131 RESID 63 (H): C 173.437 173.437 173.872 -0.435 RESID 63 (H): CA 55.564 55.564 55.599 -0.035 RESID 63 (H): CB 29.483 29.483 28.786 0.697 RESID 63 (H): H 8.541 8.541 8.614 -0.073 N HA C CA CB H RESID 3 (E): 0.053 0.237 -0.995 -1.137 -0.616 -0.065 RESID 4 (G): 1.644 ----- 0.736 0.708 ----- -0.196 RESID 5 (G): -2.073 ----- 0.574 0.533 ----- 0.100 RESID 6 (D): -4.600 0.003 0.538 -1.872 -0.358 -0.228 RESID 7 (F): 0.314 -0.140 0.753 0.810 -1.373 0.105 RESID 8 (D): -1.998 0.009 0.070 -0.802 -2.438 -0.725 RESID 9 (N): -4.827 -0.270 -0.793 0.540 -0.867 -0.724 RESID 10 (Y): 0.784 0.266 -0.499 -1.558 1.349 -0.773 RESID 11 (Y): -1.352 0.286 -0.739 -0.732 1.520 -0.467 RESID 12 (G): 0.507 ----- -0.373 -0.354 ----- -0.998 RESID 13 (A): -0.133 0.451 -1.800 -1.831 2.275 0.392 RESID 14 (D): -2.494 0.294 -3.009 -3.382 -1.134 -0.394 RESID 15 (N): 2.980 0.221 0.040 -1.528 0.404 -0.003 RESID 16 (Q): 2.363 0.185 1.009 2.557 0.863 0.533 RESID 17 (S): -1.534 -0.099 0.430 0.617 0.818 0.550 RESID 18 (E): 0.107 0.331 0.579 -0.873 1.179 -0.283 RESID 19 (C): -0.303 0.090 -0.350 -1.276 -1.106 -0.054 RESID 20 (E): 5.306 -0.073 1.280 0.446 -0.064 0.126 RESID 21 (Y): -1.172 -0.603 -0.337 0.221 -0.366 -0.295 RESID 22 (T): -0.404 -0.272 0.574 -0.351 0.337 -0.477 RESID 23 (D): -1.041 -0.036 -0.350 -0.888 -1.751 -0.313 RESID 24 (W): 5.051 -0.182 1.094 1.448 -0.553 0.675 RESID 25 (K): -1.636 1.092 1.759 1.147 0.751 1.531 RESID 26 (S): -3.695 -0.020 1.297 0.837 -1.135 0.521 RESID 27 (S): -5.313 0.003 1.058 1.466 1.789 -0.579 RESID 28 (G): -0.110 ----- -0.204 1.457 ----- 0.018 RESID 29 (A): 3.120 0.316 0.378 0.384 2.162 0.320 RESID 30 (L): -0.811 -0.287 -0.990 1.933 0.370 -0.077 RESID 31 (I): -4.915 -0.177 ----- 0.129 -0.365 0.186 RESID 32 (P): ----- -0.077 ----- 0.346 0.101 ----- RESID 33 (A): -2.088 -0.295 -0.544 2.627 -1.373 0.542 RESID 34 (I): -2.067 0.024 -0.034 0.130 -0.803 0.339 RESID 35 (Y): -0.617 -0.231 1.022 0.340 -0.802 0.046 RESID 36 (M): -2.683 -0.109 0.656 -0.171 -0.940 0.056 RESID 37 (L): 1.978 -0.119 1.204 1.909 1.030 0.136 RESID 38 (V): 1.092 -0.477 1.909 4.206 -2.405 1.164 RESID 39 (F): -2.751 0.121 2.282 0.680 -0.332 0.763 RESID 40 (L): 8.466 -0.025 3.064 2.765 0.717 1.540 RESID 41 (L): 1.925 -0.387 1.768 3.001 -0.510 1.155 RESID 42 (G): -0.880 ----- 0.425 0.541 ----- 0.600 RESID 43 (T): -2.588 -0.177 0.078 -0.121 -0.266 0.355 RESID 44 (T): -6.483 0.166 -0.398 -2.382 1.054 -0.140 RESID 45 (G): -1.005 ----- 0.065 1.145 ----- -0.036 RESID 46 (N): -0.431 0.216 0.863 1.141 1.212 0.265 RESID 47 (G): -1.283 ----- -0.370 2.304 ----- 0.407 RESID 48 (L): -0.240 -0.462 2.150 1.937 -0.233 0.166 RESID 49 (V): 2.174 -0.322 1.211 2.663 -0.779 0.016 RESID 50 (L): 1.811 -0.854 1.101 2.396 -0.446 0.306 RESID 51 (W): -5.316 -0.248 -0.018 0.763 -0.068 -0.059 RESID 52 (T): -1.707 0.537 0.510 1.806 1.042 0.210 RESID 53 (V): 0.520 -0.078 0.402 0.898 0.185 -0.118 RESID 54 (F): 0.556 -0.152 1.507 1.225 1.069 -0.200 RESID 55 (R): 0.402 -0.461 0.817 0.864 -1.961 0.365 RESID 56 (K): -0.705 -0.163 0.422 0.908 0.139 0.113 RESID 57 (K): -5.415 0.099 0.605 0.745 2.506 0.467 RESID 58 (G): -0.979 ----- 0.726 0.464 ----- -0.010 RESID 59 (H): 2.092 0.410 0.745 1.255 -0.052 0.865 RESID 60 (H): -3.558 0.299 -1.370 -1.600 -0.687 0.859 RESID 61 (H): -0.472 0.377 0.636 -0.918 -0.935 0.013 RESID 62 (H): 3.091 0.579 0.385 0.043 -2.987 1.184 RESID 63 (H): 4.267 -0.131 -0.435 -0.035 0.697 -0.073 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 61 Average Difference: 0.479 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 67 Average Difference: -0.023 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 60 Average Difference: -0.386 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 62 Average Difference: -0.478 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 54 Average Difference: 0.103 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 61 Average Difference: -0.160 +/- 0.527 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 120.746 2.686 RESID 2 (E): HA 4.409 4.409 4.136 0.273 RESID 2 (E): C 175.510 175.510 175.778 -0.268 RESID 2 (E): CA 56.216 56.216 56.626 -0.410 RESID 2 (E): CB 29.538 29.538 29.085 0.453 RESID 2 (E): H 8.824 8.824 8.458 0.366 RESID 3 (E): N 121.813 121.813 118.548 3.265 RESID 3 (E): HA 4.378 4.378 4.014 0.364 RESID 3 (E): C 176.299 176.299 177.614 -1.315 RESID 3 (E): CA 56.292 56.292 57.811 -1.519 RESID 3 (E): CB 29.452 29.452 29.897 -0.445 RESID 3 (E): H 8.546 8.546 8.383 0.163 RESID 4 (G): N 109.619 109.619 108.499 1.120 RESID 4 (G): C 174.449 174.449 173.492 0.957 RESID 4 (G): CA 45.530 45.530 44.732 0.798 RESID 4 (G): H 8.463 8.463 8.683 -0.220 RESID 5 (G): N 108.241 108.241 108.360 -0.119 RESID 5 (G): C 173.965 173.965 172.946 1.019 RESID 5 (G): CA 45.452 45.452 44.720 0.732 RESID 5 (G): H 8.220 8.220 7.735 0.485 RESID 6 (D): N 119.184 119.184 121.956 -2.772 RESID 6 (D): HA 4.598 4.598 4.477 0.121 RESID 6 (D): C 175.801 175.801 177.148 -1.347 RESID 6 (D): CA 53.912 53.912 54.670 -0.758 RESID 6 (D): CB 39.335 39.335 40.893 -1.558 RESID 6 (D): H 8.329 8.329 8.544 -0.215 RESID 7 (F): N 119.589 119.589 119.942 -0.353 RESID 7 (F): HA 4.480 4.480 4.242 0.238 RESID 7 (F): C 175.881 175.881 175.626 0.255 RESID 7 (F): CA 58.821 58.821 60.623 -1.802 RESID 7 (F): CB 39.082 39.082 39.584 -0.502 RESID 7 (F): H 8.342 8.342 7.820 0.522 RESID 8 (D): N 118.430 118.430 119.453 -1.023 RESID 8 (D): HA 4.456 4.456 4.534 -0.078 RESID 8 (D): C 175.642 175.642 175.656 -0.014 RESID 8 (D): CA 54.603 54.603 55.910 -1.307 RESID 8 (D): CB 38.584 38.584 40.323 -1.739 RESID 8 (D): H 8.223 8.223 8.171 0.052 RESID 9 (N): N 117.097 117.097 120.967 -3.870 RESID 9 (N): HA 4.559 4.559 4.621 -0.062 RESID 9 (N): C 175.264 175.264 175.224 0.040 RESID 9 (N): CA 53.844 53.844 53.835 0.009 RESID 9 (N): CB 38.715 38.715 39.892 -1.177 RESID 9 (N): H 8.069 8.069 8.185 -0.116 RESID 10 (Y): N 119.007 119.007 119.097 -0.090 RESID 10 (Y): HA 4.349 4.349 4.493 -0.144 RESID 10 (Y): C 175.387 175.387 177.090 -1.703 RESID 10 (Y): CA 59.194 59.194 58.737 0.457 RESID 10 (Y): CB 38.828 38.828 38.398 0.430 RESID 10 (Y): H 7.901 7.901 7.701 0.200 RESID 11 (Y): N 117.992 117.992 118.923 -0.931 RESID 11 (Y): HA 4.443 4.443 4.114 0.329 RESID 11 (Y): C 175.765 175.765 177.066 -1.301 RESID 11 (Y): CA 58.372 58.372 59.770 -1.398 RESID 11 (Y): CB 38.794 38.794 37.560 1.234 RESID 11 (Y): H 7.885 7.885 8.501 -0.616 RESID 12 (G): N 108.601 108.601 109.305 -0.704 RESID 12 (G): C 173.934 173.934 173.120 0.814 RESID 12 (G): CA 45.489 45.489 44.518 0.971 RESID 12 (G): H 7.861 7.861 8.592 -0.731 RESID 13 (A): N 122.926 122.926 125.299 -2.373 RESID 13 (A): HA 4.279 4.279 4.370 -0.091 RESID 13 (A): C 177.457 177.457 176.184 1.273 RESID 13 (A): CA 52.782 52.782 51.299 1.483 RESID 13 (A): CB 19.447 19.447 17.773 1.674 RESID 13 (A): H 7.985 7.985 8.075 -0.090 RESID 14 (D): N 117.380 117.380 121.143 -3.763 RESID 14 (D): HA 4.640 4.640 4.294 0.346 RESID 14 (D): C 175.428 175.428 175.510 -0.082 RESID 14 (D): CA 53.672 53.672 55.625 -1.953 RESID 14 (D): CB 39.365 39.365 40.265 -0.900 RESID 14 (D): H 8.330 8.330 8.316 0.014 RESID 15 (N): N 118.465 118.465 116.184 2.281 RESID 15 (N): HA 4.639 4.639 4.693 -0.054 RESID 15 (N): C 175.467 175.467 175.291 0.176 RESID 15 (N): CA 53.657 53.657 54.678 -1.021 RESID 15 (N): CB 38.968 38.968 39.946 -0.978 RESID 15 (N): H 8.207 8.207 8.536 -0.329 RESID 16 (Q): N 119.741 119.741 118.455 1.286 RESID 16 (Q): HA 4.315 4.315 4.579 -0.264 RESID 16 (Q): C 176.350 176.350 175.111 1.239 RESID 16 (Q): CA 56.640 56.640 55.371 1.269 RESID 16 (Q): CB 29.096 29.096 28.607 0.489 RESID 16 (Q): H 8.292 8.292 8.301 -0.009 RESID 17 (S): N 115.772 115.772 116.741 -0.969 RESID 17 (S): HA 4.390 4.390 4.379 0.011 RESID 17 (S): C 174.799 174.799 174.042 0.757 RESID 17 (S): CA 59.165 59.165 57.813 1.352 RESID 17 (S): CB 63.651 63.651 62.385 1.266 RESID 17 (S): H 8.224 8.224 7.912 0.312 RESID 18 (E): N 121.211 121.211 122.642 -1.431 RESID 18 (E): HA 4.318 4.318 4.001 0.317 RESID 18 (E): C 176.201 176.201 175.475 0.726 RESID 18 (E): CA 56.725 56.725 57.816 -1.091 RESID 18 (E): CB 28.965 28.965 28.947 0.018 RESID 18 (E): H 8.285 8.285 8.818 -0.533 RESID 19 (C): N 118.653 118.653 116.251 2.402 RESID 19 (C): HA 4.423 4.423 4.621 -0.198 RESID 19 (C): C 174.698 174.698 174.821 -0.123 RESID 19 (C): CA 59.075 59.075 59.275 -0.200 RESID 19 (C): CB 27.850 27.850 29.798 -1.948 RESID 19 (C): H 8.202 8.202 8.493 -0.291 RESID 20 (E): N 121.851 121.851 117.091 4.760 RESID 20 (E): HA 4.265 4.265 4.558 -0.293 RESID 20 (E): C 176.100 176.100 175.072 1.028 RESID 20 (E): CA 56.822 56.822 56.259 0.563 RESID 20 (E): CB 28.976 28.976 31.600 -2.624 RESID 20 (E): H 8.349 8.349 8.540 -0.191 RESID 21 (Y): N 118.491 118.491 117.527 0.964 RESID 21 (Y): HA 4.418 4.418 4.707 -0.289 RESID 21 (Y): C 175.881 175.881 176.342 -0.461 RESID 21 (Y): CA 58.731 58.731 59.049 -0.318 RESID 21 (Y): CB 38.626 38.626 38.281 0.345 RESID 21 (Y): H 7.974 7.974 8.085 -0.111 RESID 22 (T): N 112.161 112.161 111.243 0.918 RESID 22 (T): HA 4.105 4.105 3.635 0.470 RESID 22 (T): C 174.666 174.666 174.901 -0.235 RESID 22 (T): CA 63.190 63.190 62.047 1.143 RESID 22 (T): CB 69.306 69.306 68.252 1.054 RESID 22 (T): H 7.747 7.747 7.318 0.429 RESID 23 (D): N 120.529 120.529 121.618 -1.089 RESID 23 (D): HA 4.654 4.654 4.439 0.215 RESID 23 (D): C 176.119 176.119 175.500 0.619 RESID 23 (D): CA 53.903 53.903 56.278 -2.375 RESID 23 (D): CB 39.138 39.138 41.003 -1.865 RESID 23 (D): H 8.114 8.114 8.381 -0.267 RESID 24 (W): N 121.466 121.466 117.382 4.084 RESID 24 (W): HA 4.476 4.476 4.825 -0.349 RESID 24 (W): C 176.578 176.578 174.548 2.030 RESID 24 (W): CA 58.311 58.311 55.101 3.210 RESID 24 (W): CB 29.186 29.186 29.488 -0.302 RESID 24 (W): H 8.034 8.034 7.534 0.500 RESID 25 (K): N 119.430 119.430 124.017 -4.587 RESID 25 (K): HA 4.045 4.045 4.136 -0.091 RESID 25 (K): C 176.798 176.798 175.384 1.414 RESID 25 (K): CA 57.761 57.761 56.196 1.565 RESID 25 (K): CB 32.409 32.409 33.222 -0.813 RESID 25 (K): H 7.880 7.880 8.391 -0.511 RESID 26 (S): N 113.780 113.780 112.994 0.786 RESID 26 (S): HA 4.461 4.461 4.542 -0.081 RESID 26 (S): C 174.957 174.957 173.744 1.213 RESID 26 (S): CA 58.760 58.760 57.783 0.977 RESID 26 (S): CB 63.889 63.889 64.790 -0.901 RESID 26 (S): H 7.893 7.893 7.480 0.413 RESID 27 (S): N 116.730 116.730 117.576 -0.846 RESID 27 (S): HA 4.328 4.328 4.719 -0.391 RESID 27 (S): C 175.563 175.563 175.005 0.558 RESID 27 (S): CA 59.856 59.856 58.272 1.584 RESID 27 (S): CB 63.819 63.819 64.139 -0.320 RESID 27 (S): H 8.137 8.137 8.508 -0.371 RESID 28 (G): N 110.734 110.734 107.300 3.434 RESID 28 (G): C 174.314 174.314 174.309 0.005 RESID 28 (G): CA 46.125 46.125 44.924 1.201 RESID 28 (G): H 8.477 8.477 8.224 0.253 RESID 29 (A): N 121.690 121.690 120.733 0.957 RESID 29 (A): HA 4.289 4.289 4.073 0.216 RESID 29 (A): C 177.330 177.330 177.934 -0.604 RESID 29 (A): CA 53.174 53.174 54.504 -1.330 RESID 29 (A): CB 19.884 19.884 17.025 2.859 RESID 29 (A): H 8.189 8.189 8.334 -0.145 RESID 30 (L): N 117.292 117.292 112.742 4.550 RESID 30 (L): HA 4.079 4.079 4.628 -0.549 RESID 30 (L): C 177.377 177.377 178.325 -0.948 RESID 30 (L): CA 58.234 58.234 55.646 2.588 RESID 30 (L): CB 42.414 42.414 42.387 0.027 RESID 30 (L): H 7.873 7.873 7.924 -0.051 RESID 31 (I): N 116.517 116.517 122.816 -6.299 RESID 31 (I): HA 3.883 3.883 3.946 -0.063 RESID 31 (I): CA 66.266 66.266 67.058 -0.792 RESID 31 (I): CB 34.756 34.756 35.215 -0.459 RESID 31 (I): H 8.262 8.262 8.193 0.069 RESID 32 (P): HA 4.212 4.212 4.182 0.030 RESID 32 (P): CA 65.993 65.993 65.276 0.717 RESID 32 (P): CB 30.992 30.992 30.584 0.408 RESID 33 (A): N 118.208 118.208 120.764 -2.556 RESID 33 (A): HA 4.066 4.066 4.349 -0.283 RESID 33 (A): C 178.814 178.814 179.031 -0.217 RESID 33 (A): CA 55.689 55.689 53.788 1.901 RESID 33 (A): CB 18.379 18.379 19.487 -1.108 RESID 33 (A): H 7.613 7.613 7.812 -0.199 RESID 34 (I): N 117.730 117.730 119.279 -1.549 RESID 34 (I): HA 3.665 3.665 3.704 -0.039 RESID 34 (I): C 177.826 177.826 177.078 0.748 RESID 34 (I): CA 65.154 65.154 64.832 0.322 RESID 34 (I): CB 37.283 37.283 37.742 -0.459 RESID 34 (I): H 8.259 8.259 7.592 0.667 RESID 35 (Y): N 118.693 118.693 117.708 0.985 RESID 35 (Y): HA 4.093 4.093 4.305 -0.212 RESID 35 (Y): C 177.885 177.885 177.177 0.708 RESID 35 (Y): CA 61.638 61.638 61.171 0.467 RESID 35 (Y): CB 37.924 37.924 39.845 -1.921 RESID 35 (Y): H 8.347 8.347 7.882 0.465 RESID 36 (M): N 117.356 117.356 119.872 -2.516 RESID 36 (M): HA 4.220 4.220 4.298 -0.078 RESID 36 (M): C 177.903 177.903 177.831 0.072 RESID 36 (M): CA 58.653 58.653 58.504 0.149 RESID 36 (M): CB 32.172 32.172 32.630 -0.458 RESID 36 (M): H 8.252 8.252 7.505 0.747 RESID 37 (L): N 119.978 119.978 119.357 0.621 RESID 37 (L): HA 4.028 4.028 4.187 -0.159 RESID 37 (L): C 178.393 178.393 176.309 2.084 RESID 37 (L): CA 58.642 58.642 55.899 2.743 RESID 37 (L): CB 41.989 41.989 39.931 2.058 RESID 37 (L): H 8.301 8.301 8.111 0.190 RESID 38 (V): N 117.991 117.991 116.211 1.780 RESID 38 (V): HA 3.502 3.502 4.148 -0.646 RESID 38 (V): C 177.962 177.962 176.598 1.364 RESID 38 (V): CA 67.155 67.155 63.846 3.309 RESID 38 (V): CB 31.415 31.415 33.972 -2.557 RESID 38 (V): H 8.414 8.414 8.003 0.411 RESID 39 (F): N 119.830 119.830 120.014 -0.184 RESID 39 (F): HA 4.178 4.178 4.283 -0.105 RESID 39 (F): C 178.233 178.233 175.916 2.317 RESID 39 (F): CA 61.503 61.503 60.814 0.689 RESID 39 (F): CB 39.058 39.058 39.382 -0.324 RESID 39 (F): H 8.337 8.337 7.704 0.633 RESID 40 (L): N 119.985 119.985 114.066 5.919 RESID 40 (L): HA 3.966 3.966 4.634 -0.668 RESID 40 (L): C 179.279 179.279 175.334 3.945 RESID 40 (L): CA 57.872 57.872 54.871 3.001 RESID 40 (L): CB 42.387 42.387 41.706 0.681 RESID 40 (L): H 8.603 8.603 7.656 0.947 RESID 41 (L): N 118.649 118.649 119.961 -1.312 RESID 41 (L): HA 4.044 4.044 4.472 -0.428 RESID 41 (L): C 178.670 178.670 177.083 1.587 RESID 41 (L): CA 57.683 57.683 56.643 1.040 RESID 41 (L): CB 41.931 41.931 43.524 -1.593 RESID 41 (L): H 8.486 8.486 7.354 1.132 RESID 42 (G): N 105.262 105.262 106.504 -1.242 RESID 42 (G): C 174.814 174.814 175.171 -0.357 RESID 42 (G): CA 46.405 46.405 46.829 -0.424 RESID 42 (G): H 8.289 8.289 8.080 0.209 RESID 43 (T): N 111.955 111.955 114.400 -2.445 RESID 43 (T): HA 4.243 4.243 4.211 0.032 RESID 43 (T): C 175.888 175.888 175.528 0.360 RESID 43 (T): CA 63.505 63.505 63.818 -0.312 RESID 43 (T): CB 69.598 69.598 68.750 0.848 RESID 43 (T): H 7.891 7.891 7.863 0.028 RESID 44 (T): N 111.997 111.997 115.078 -3.081 RESID 44 (T): HA 4.320 4.320 4.286 0.034 RESID 44 (T): C 175.543 175.543 175.997 -0.454 RESID 44 (T): CA 63.009 63.009 64.125 -1.116 RESID 44 (T): CB 69.881 69.881 68.816 1.065 RESID 44 (T): H 7.740 7.740 7.993 -0.253 RESID 45 (G): N 109.564 109.564 109.798 -0.234 RESID 45 (G): C 174.928 174.928 173.832 1.096 RESID 45 (G): CA 46.420 46.420 45.318 1.102 RESID 45 (G): H 8.243 8.243 8.319 -0.076 RESID 46 (N): N 117.851 117.851 119.135 -1.284 RESID 46 (N): HA 4.717 4.717 4.730 -0.013 RESID 46 (N): C 176.127 176.127 173.977 2.150 RESID 46 (N): CA 54.614 54.614 53.697 0.917 RESID 46 (N): CB 39.311 39.311 39.771 -0.460 RESID 46 (N): H 8.170 8.170 7.484 0.686 RESID 47 (G): N 108.287 108.287 109.944 -1.657 RESID 47 (G): C 174.612 174.612 173.275 1.337 RESID 47 (G): CA 47.241 47.241 45.711 1.530 RESID 47 (G): H 8.663 8.663 8.509 0.154 RESID 48 (L): N 120.479 120.479 120.242 0.237 RESID 48 (L): HA 4.268 4.268 4.860 -0.592 RESID 48 (L): C 179.407 179.407 176.768 2.639 RESID 48 (L): CA 57.592 57.592 55.582 2.010 RESID 48 (L): CB 41.738 41.738 42.976 -1.238 RESID 48 (L): H 8.149 8.149 7.909 0.240 RESID 49 (V): N 119.968 119.968 116.646 3.322 RESID 49 (V): HA 3.816 3.816 4.039 -0.223 RESID 49 (V): C 177.444 177.444 175.706 1.738 RESID 49 (V): CA 65.943 65.943 63.898 2.046 RESID 49 (V): CB 31.678 31.678 32.293 -0.615 RESID 49 (V): H 7.969 7.969 7.804 0.165 RESID 50 (L): N 119.329 119.329 115.100 4.229 RESID 50 (L): HA 4.012 4.012 4.862 -0.850 RESID 50 (L): C 178.085 178.085 177.014 1.071 RESID 50 (L): CA 57.917 57.917 55.321 2.596 RESID 50 (L): CB 41.706 41.706 42.499 -0.793 RESID 50 (L): H 7.814 7.814 7.642 0.172 RESID 51 (W): N 118.186 118.186 123.419 -5.233 RESID 51 (W): HA 4.489 4.489 4.835 -0.346 RESID 51 (W): C 177.377 177.377 177.551 -0.174 RESID 51 (W): CA 60.058 60.058 59.308 0.750 RESID 51 (W): CB 29.781 29.781 30.303 -0.522 RESID 51 (W): H 8.125 8.125 7.963 0.162 RESID 52 (T): N 113.180 113.180 114.266 -1.086 RESID 52 (T): HA 3.787 3.787 3.687 0.100 RESID 52 (T): C 176.309 176.309 176.436 -0.127 RESID 52 (T): CA 66.473 66.473 65.232 1.241 RESID 52 (T): CB 68.865 68.865 68.881 -0.016 RESID 52 (T): H 8.079 8.079 7.476 0.603 RESID 53 (V): N 119.953 119.953 121.908 -1.955 RESID 53 (V): HA 3.648 3.648 3.674 -0.026 RESID 53 (V): C 177.252 177.252 178.005 -0.753 RESID 53 (V): CA 66.086 66.086 66.238 -0.152 RESID 53 (V): CB 31.704 31.704 31.301 0.403 RESID 53 (V): H 7.913 7.913 8.206 -0.293 RESID 54 (F): N 118.204 118.204 120.659 -2.455 RESID 54 (F): HA 4.247 4.247 4.114 0.133 RESID 54 (F): C 177.144 177.144 177.501 -0.357 RESID 54 (F): CA 60.454 60.454 62.044 -1.590 RESID 54 (F): CB 39.116 39.116 38.985 0.131 RESID 54 (F): H 8.030 8.030 8.183 -0.153 RESID 55 (R): N 117.725 117.725 118.106 -0.381 RESID 55 (R): HA 3.884 3.884 4.014 -0.130 RESID 55 (R): C 177.443 177.443 178.079 -0.636 RESID 55 (R): CA 57.554 57.554 59.256 -1.702 RESID 55 (R): CB 29.807 29.807 29.788 0.018 RESID 55 (R): H 8.034 8.034 8.088 -0.054 RESID 56 (K): N 118.622 118.622 117.926 0.696 RESID 56 (K): HA 4.164 4.164 3.990 0.174 RESID 56 (K): C 177.418 177.418 177.242 0.176 RESID 56 (K): CA 57.517 57.517 57.515 0.002 RESID 56 (K): CB 32.808 32.808 32.246 0.562 RESID 56 (K): H 7.804 7.804 7.598 0.206 RESID 57 (K): N 118.937 118.937 115.933 3.004 RESID 57 (K): HA 4.258 4.258 3.943 0.315 RESID 57 (K): C 177.029 177.029 177.551 -0.522 RESID 57 (K): CA 56.610 56.610 57.143 -0.533 RESID 57 (K): CB 32.878 32.878 31.796 1.083 RESID 57 (K): H 7.974 7.974 7.570 0.404 RESID 58 (G): N 107.785 107.785 108.258 -0.473 RESID 58 (G): C 173.543 173.543 174.886 -1.343 RESID 58 (G): CA 45.473 45.473 44.739 0.734 RESID 58 (G): H 8.136 8.136 7.270 0.866 RESID 59 (H): N 117.024 117.024 114.464 2.560 RESID 59 (H): HA 4.622 4.622 3.755 0.867 RESID 59 (H): C 174.183 174.183 176.102 -1.919 RESID 59 (H): CA 55.281 55.281 57.072 -1.792 RESID 59 (H): CB 29.081 29.081 29.309 -0.228 RESID 59 (H): H 8.163 8.163 6.824 1.339 RESID 60 (H): N 118.841 118.841 120.597 -1.756 RESID 60 (H): HA 4.630 4.630 4.515 0.115 RESID 60 (H): C 174.157 174.157 174.386 -0.229 RESID 60 (H): CA 55.340 55.340 53.709 1.631 RESID 60 (H): CB 29.104 29.104 27.404 1.700 RESID 60 (H): H 8.507 8.507 8.411 0.096 RESID 61 (H): N 119.636 119.636 119.124 0.512 RESID 61 (H): HA 4.654 4.654 4.250 0.404 RESID 61 (H): C 174.095 174.095 175.519 -1.424 RESID 61 (H): CA 55.329 55.329 56.831 -1.502 RESID 61 (H): CB 29.234 29.234 30.397 -1.163 RESID 61 (H): H 8.613 8.613 7.626 0.987 RESID 62 (H): N 120.286 120.286 120.844 -0.558 RESID 62 (H): HA 4.660 4.660 4.647 0.013 RESID 62 (H): C 173.928 173.928 175.256 -1.328 RESID 62 (H): CA 55.356 55.356 56.267 -0.910 RESID 62 (H): CB 29.329 29.329 29.692 -0.363 RESID 62 (H): H 8.680 8.680 8.817 -0.137 RESID 63 (H): N 120.408 120.408 123.837 -3.429 RESID 63 (H): HA 4.649 4.649 4.332 0.317 RESID 63 (H): C 173.437 173.437 174.255 -0.818 RESID 63 (H): CA 55.564 55.564 55.897 -0.333 RESID 63 (H): CB 29.483 29.483 29.441 0.042 RESID 63 (H): H 8.541 8.541 8.721 -0.180 N HA C CA CB H RESID 3 (E): 3.265 0.364 -1.315 -1.519 -0.445 0.163 RESID 4 (G): 1.120 ----- 0.957 0.798 ----- -0.220 RESID 5 (G): -0.119 ----- 1.019 0.732 ----- 0.485 RESID 6 (D): -2.772 0.121 -1.347 -0.758 -1.558 -0.215 RESID 7 (F): -0.353 0.238 0.255 -1.802 -0.502 0.522 RESID 8 (D): -1.023 -0.078 -0.014 -1.307 -1.739 0.052 RESID 9 (N): -3.870 -0.062 0.040 0.009 -1.177 -0.116 RESID 10 (Y): -0.090 -0.144 -1.703 0.457 0.430 0.200 RESID 11 (Y): -0.931 0.329 -1.301 -1.398 1.234 -0.616 RESID 12 (G): -0.704 ----- 0.814 0.971 ----- -0.731 RESID 13 (A): -2.373 -0.091 1.273 1.483 1.674 -0.090 RESID 14 (D): -3.763 0.346 -0.082 -1.953 -0.900 0.014 RESID 15 (N): 2.281 -0.054 0.176 -1.021 -0.978 -0.329 RESID 16 (Q): 1.286 -0.264 1.239 1.269 0.489 -0.009 RESID 17 (S): -0.969 0.011 0.757 1.352 1.266 0.312 RESID 18 (E): -1.431 0.317 0.726 -1.091 0.018 -0.533 RESID 19 (C): 2.402 -0.198 -0.123 -0.200 -1.948 -0.291 RESID 20 (E): 4.760 -0.293 1.028 0.563 -2.624 -0.191 RESID 21 (Y): 0.964 -0.289 -0.461 -0.318 0.345 -0.111 RESID 22 (T): 0.918 0.470 -0.235 1.143 1.054 0.429 RESID 23 (D): -1.089 0.215 0.619 -2.375 -1.865 -0.267 RESID 24 (W): 4.084 -0.349 2.030 3.210 -0.302 0.500 RESID 25 (K): -4.587 -0.091 1.414 1.565 -0.813 -0.511 RESID 26 (S): 0.786 -0.081 1.213 0.977 -0.901 0.413 RESID 27 (S): -0.846 -0.391 0.558 1.584 -0.320 -0.371 RESID 28 (G): 3.434 ----- 0.005 1.201 ----- 0.253 RESID 29 (A): 0.957 0.216 -0.604 -1.330 2.859 -0.145 RESID 30 (L): 4.550 -0.549 -0.948 2.588 0.027 -0.051 RESID 31 (I): -6.299 -0.063 ----- -0.792 -0.459 0.069 RESID 32 (P): ----- 0.030 ----- 0.717 0.408 ----- RESID 33 (A): -2.556 -0.283 -0.217 1.901 -1.108 -0.199 RESID 34 (I): -1.549 -0.039 0.748 0.322 -0.459 0.667 RESID 35 (Y): 0.985 -0.212 0.708 0.467 -1.921 0.465 RESID 36 (M): -2.516 -0.078 0.072 0.149 -0.458 0.747 RESID 37 (L): 0.621 -0.159 2.084 2.743 2.058 0.190 RESID 38 (V): 1.780 -0.646 1.364 3.309 -2.557 0.411 RESID 39 (F): -0.184 -0.105 2.317 0.689 -0.324 0.633 RESID 40 (L): 5.919 -0.668 3.945 3.001 0.681 0.947 RESID 41 (L): -1.312 -0.428 1.587 1.040 -1.593 1.132 RESID 42 (G): -1.242 ----- -0.357 -0.424 ----- 0.209 RESID 43 (T): -2.445 0.032 0.360 -0.312 0.848 0.028 RESID 44 (T): -3.081 0.034 -0.454 -1.116 1.065 -0.253 RESID 45 (G): -0.234 ----- 1.096 1.102 ----- -0.076 RESID 46 (N): -1.284 -0.013 2.150 0.917 -0.460 0.686 RESID 47 (G): -1.657 ----- 1.337 1.530 ----- 0.154 RESID 48 (L): 0.237 -0.592 2.639 2.010 -1.238 0.240 RESID 49 (V): 3.322 -0.223 1.738 2.046 -0.615 0.165 RESID 50 (L): 4.229 -0.850 1.071 2.596 -0.793 0.172 RESID 51 (W): -5.233 -0.346 -0.174 0.750 -0.522 0.162 RESID 52 (T): -1.086 0.100 -0.127 1.241 -0.016 0.603 RESID 53 (V): -1.955 -0.026 -0.753 -0.152 0.403 -0.293 RESID 54 (F): -2.455 0.133 -0.357 -1.590 0.131 -0.153 RESID 55 (R): -0.381 -0.130 -0.636 -1.702 0.018 -0.054 RESID 56 (K): 0.696 0.174 0.176 0.002 0.562 0.206 RESID 57 (K): 3.004 0.315 -0.522 -0.533 1.083 0.404 RESID 58 (G): -0.473 ----- -1.343 0.734 ----- 0.866 RESID 59 (H): 2.560 0.867 -1.919 -1.792 -0.228 1.339 RESID 60 (H): -1.756 0.115 -0.229 1.631 1.700 0.096 RESID 61 (H): 0.512 0.404 -1.424 -1.502 -1.163 0.987 RESID 62 (H): -0.558 0.013 -1.328 -0.910 -0.363 -0.137 RESID 63 (H): -3.429 0.317 -0.818 -0.333 0.042 -0.180 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 61 Average Difference: 0.152 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 67 Average Difference: 0.042 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 60 Average Difference: -0.308 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 62 Average Difference: -0.357 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 54 Average Difference: 0.213 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 61 Average Difference: -0.150 +/- 0.432 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 121.806 1.626 RESID 2 (E): HA 4.409 4.409 4.523 -0.114 RESID 2 (E): C 175.510 175.510 175.401 0.109 RESID 2 (E): CA 56.216 56.216 56.319 -0.103 RESID 2 (E): CB 29.538 29.538 30.486 -0.948 RESID 2 (E): H 8.824 8.824 8.518 0.306 RESID 3 (E): N 121.813 121.813 119.814 1.999 RESID 3 (E): HA 4.378 4.378 4.224 0.154 RESID 3 (E): C 176.299 176.299 176.757 -0.458 RESID 3 (E): CA 56.292 56.292 56.935 -0.643 RESID 3 (E): CB 29.452 29.452 30.026 -0.574 RESID 3 (E): H 8.546 8.546 8.144 0.402 RESID 4 (G): N 109.619 109.619 112.668 -3.049 RESID 4 (G): C 174.449 174.449 174.339 0.110 RESID 4 (G): CA 45.530 45.530 44.674 0.856 RESID 4 (G): H 8.463 8.463 8.430 0.033 RESID 5 (G): N 108.241 108.241 107.944 0.297 RESID 5 (G): C 173.965 173.965 175.206 -1.241 RESID 5 (G): CA 45.452 45.452 44.191 1.261 RESID 5 (G): H 8.220 8.220 7.794 0.426 RESID 6 (D): N 119.184 119.184 121.135 -1.951 RESID 6 (D): HA 4.598 4.598 4.450 0.148 RESID 6 (D): C 175.801 175.801 176.665 -0.864 RESID 6 (D): CA 53.912 53.912 56.252 -2.340 RESID 6 (D): CB 39.335 39.335 41.287 -1.952 RESID 6 (D): H 8.329 8.329 8.566 -0.237 RESID 7 (F): N 119.589 119.589 113.370 6.219 RESID 7 (F): HA 4.480 4.480 4.523 -0.043 RESID 7 (F): C 175.881 175.881 174.081 1.800 RESID 7 (F): CA 58.821 58.821 57.948 0.873 RESID 7 (F): CB 39.082 39.082 39.640 -0.558 RESID 7 (F): H 8.342 8.342 7.256 1.086 RESID 8 (D): N 118.430 118.430 123.057 -4.627 RESID 8 (D): HA 4.456 4.456 3.841 0.615 RESID 8 (D): C 175.642 175.642 174.802 0.840 RESID 8 (D): CA 54.603 54.603 54.143 0.460 RESID 8 (D): CB 38.584 38.584 40.425 -1.841 RESID 8 (D): H 8.223 8.223 6.077 2.146 RESID 9 (N): N 117.097 117.097 120.473 -3.376 RESID 9 (N): HA 4.559 4.559 4.679 -0.120 RESID 9 (N): C 175.264 175.264 174.720 0.544 RESID 9 (N): CA 53.844 53.844 53.418 0.426 RESID 9 (N): CB 38.715 38.715 39.072 -0.357 RESID 9 (N): H 8.069 8.069 8.305 -0.236 RESID 10 (Y): N 119.007 119.007 119.634 -0.627 RESID 10 (Y): HA 4.349 4.349 4.562 -0.213 RESID 10 (Y): C 175.387 175.387 175.455 -0.068 RESID 10 (Y): CA 59.194 59.194 58.912 0.282 RESID 10 (Y): CB 38.828 38.828 39.001 -0.173 RESID 10 (Y): H 7.901 7.901 8.023 -0.122 RESID 11 (Y): N 117.992 117.992 117.638 0.354 RESID 11 (Y): HA 4.443 4.443 4.337 0.106 RESID 11 (Y): C 175.765 175.765 175.774 -0.009 RESID 11 (Y): CA 58.372 58.372 58.148 0.224 RESID 11 (Y): CB 38.794 38.794 38.885 -0.091 RESID 11 (Y): H 7.885 7.885 8.124 -0.239 RESID 12 (G): N 108.601 108.601 107.049 1.552 RESID 12 (G): C 173.934 173.934 173.409 0.525 RESID 12 (G): CA 45.489 45.489 44.696 0.793 RESID 12 (G): H 7.861 7.861 7.561 0.300 RESID 13 (A): N 122.926 122.926 122.002 0.924 RESID 13 (A): HA 4.279 4.279 4.255 0.024 RESID 13 (A): C 177.457 177.457 177.890 -0.433 RESID 13 (A): CA 52.782 52.782 51.454 1.328 RESID 13 (A): CB 19.447 19.447 20.000 -0.553 RESID 13 (A): H 7.985 7.985 7.434 0.551 RESID 14 (D): N 117.380 117.380 118.481 -1.101 RESID 14 (D): HA 4.640 4.640 4.350 0.290 RESID 14 (D): C 175.428 175.428 177.827 -2.399 RESID 14 (D): CA 53.672 53.672 56.660 -2.988 RESID 14 (D): CB 39.365 39.365 40.362 -0.997 RESID 14 (D): H 8.330 8.330 8.615 -0.285 RESID 15 (N): N 118.465 118.465 115.773 2.692 RESID 15 (N): HA 4.639 4.639 4.444 0.195 RESID 15 (N): C 175.467 175.467 175.819 -0.352 RESID 15 (N): CA 53.657 53.657 55.289 -1.632 RESID 15 (N): CB 38.968 38.968 38.478 0.490 RESID 15 (N): H 8.207 8.207 8.054 0.153 RESID 16 (Q): N 119.741 119.741 116.972 2.769 RESID 16 (Q): HA 4.315 4.315 4.462 -0.147 RESID 16 (Q): C 176.350 176.350 175.106 1.244 RESID 16 (Q): CA 56.640 56.640 55.516 1.124 RESID 16 (Q): CB 29.096 29.096 28.690 0.406 RESID 16 (Q): H 8.292 8.292 7.609 0.683 RESID 17 (S): N 115.772 115.772 114.784 0.988 RESID 17 (S): HA 4.390 4.390 4.599 -0.209 RESID 17 (S): C 174.799 174.799 172.801 1.998 RESID 17 (S): CA 59.165 59.165 56.451 2.714 RESID 17 (S): CB 63.651 63.651 64.715 -1.064 RESID 17 (S): H 8.224 8.224 7.975 0.249 RESID 18 (E): N 121.211 121.211 122.890 -1.679 RESID 18 (E): HA 4.318 4.318 4.292 0.026 RESID 18 (E): C 176.201 176.201 175.932 0.269 RESID 18 (E): CA 56.725 56.725 57.338 -0.613 RESID 18 (E): CB 28.965 28.965 28.836 0.129 RESID 18 (E): H 8.285 8.285 8.673 -0.388 RESID 19 (C): N 118.653 118.653 125.804 -7.151 RESID 19 (C): HA 4.423 4.423 4.500 -0.077 RESID 19 (C): C 174.698 174.698 173.977 0.721 RESID 19 (C): CA 59.075 59.075 57.633 1.442 RESID 19 (C): CB 27.850 27.850 27.956 -0.106 RESID 19 (C): H 8.202 8.202 8.507 -0.305 RESID 20 (E): N 121.851 121.851 122.175 -0.324 RESID 20 (E): HA 4.265 4.265 3.628 0.637 RESID 20 (E): C 176.100 176.100 174.587 1.513 RESID 20 (E): CA 56.822 56.822 57.371 -0.549 RESID 20 (E): CB 28.976 28.976 27.315 1.661 RESID 20 (E): H 8.349 8.349 8.504 -0.155 RESID 21 (Y): N 118.491 118.491 115.949 2.542 RESID 21 (Y): HA 4.418 4.418 4.646 -0.228 RESID 21 (Y): C 175.881 175.881 175.834 0.047 RESID 21 (Y): CA 58.731 58.731 59.331 -0.600 RESID 21 (Y): CB 38.626 38.626 38.963 -0.337 RESID 21 (Y): H 7.974 7.974 8.095 -0.121 RESID 22 (T): N 112.161 112.161 111.233 0.928 RESID 22 (T): HA 4.105 4.105 4.479 -0.374 RESID 22 (T): C 174.666 174.666 175.011 -0.345 RESID 22 (T): CA 63.190 63.190 62.608 0.582 RESID 22 (T): CB 69.306 69.306 69.609 -0.302 RESID 22 (T): H 7.747 7.747 7.931 -0.184 RESID 23 (D): N 120.529 120.529 124.661 -4.132 RESID 23 (D): HA 4.654 4.654 4.701 -0.047 RESID 23 (D): C 176.119 176.119 176.210 -0.091 RESID 23 (D): CA 53.903 53.903 55.080 -1.177 RESID 23 (D): CB 39.138 39.138 39.835 -0.697 RESID 23 (D): H 8.114 8.114 9.005 -0.891 RESID 24 (W): N 121.466 121.466 118.957 2.509 RESID 24 (W): HA 4.476 4.476 4.820 -0.344 RESID 24 (W): C 176.578 176.578 175.339 1.239 RESID 24 (W): CA 58.311 58.311 57.423 0.888 RESID 24 (W): CB 29.186 29.186 29.102 0.084 RESID 24 (W): H 8.034 8.034 7.844 0.190 RESID 25 (K): N 119.430 119.430 119.412 0.018 RESID 25 (K): HA 4.045 4.045 2.882 1.163 RESID 25 (K): C 176.798 176.798 176.386 0.412 RESID 25 (K): CA 57.761 57.761 57.772 -0.011 RESID 25 (K): CB 32.409 32.409 30.581 1.828 RESID 25 (K): H 7.880 7.880 6.510 1.370 RESID 26 (S): N 113.780 113.780 113.695 0.085 RESID 26 (S): HA 4.461 4.461 4.394 0.067 RESID 26 (S): C 174.957 174.957 173.447 1.510 RESID 26 (S): CA 58.760 58.760 58.527 0.233 RESID 26 (S): CB 63.889 63.889 63.986 -0.097 RESID 26 (S): H 7.893 7.893 7.870 0.023 RESID 27 (S): N 116.730 116.730 117.725 -0.995 RESID 27 (S): HA 4.328 4.328 4.296 0.032 RESID 27 (S): C 175.563 175.563 174.370 1.193 RESID 27 (S): CA 59.856 59.856 58.797 1.059 RESID 27 (S): CB 63.819 63.819 61.979 1.840 RESID 27 (S): H 8.137 8.137 8.485 -0.348 RESID 28 (G): N 110.734 110.734 106.096 4.638 RESID 28 (G): C 174.314 174.314 174.134 0.180 RESID 28 (G): CA 46.125 46.125 45.530 0.595 RESID 28 (G): H 8.477 8.477 7.637 0.840 RESID 29 (A): N 121.690 121.690 122.612 -0.922 RESID 29 (A): HA 4.289 4.289 4.210 0.079 RESID 29 (A): C 177.330 177.330 178.249 -0.919 RESID 29 (A): CA 53.174 53.174 53.511 -0.337 RESID 29 (A): CB 19.884 19.884 18.842 1.042 RESID 29 (A): H 8.189 8.189 8.167 0.022 RESID 30 (L): N 117.292 117.292 112.698 4.594 RESID 30 (L): HA 4.079 4.079 4.714 -0.635 RESID 30 (L): C 177.377 177.377 177.265 0.112 RESID 30 (L): CA 58.234 58.234 55.190 3.045 RESID 30 (L): CB 42.414 42.414 42.397 0.017 RESID 30 (L): H 7.873 7.873 7.826 0.047 RESID 31 (I): N 116.517 116.517 120.797 -4.280 RESID 31 (I): HA 3.883 3.883 4.116 -0.233 RESID 31 (I): CA 66.266 66.266 65.497 0.769 RESID 31 (I): CB 34.756 34.756 35.316 -0.560 RESID 31 (I): H 8.262 8.262 8.207 0.055 RESID 32 (P): HA 4.212 4.212 4.363 -0.151 RESID 32 (P): CA 65.993 65.993 64.936 1.057 RESID 32 (P): CB 30.992 30.992 30.932 0.060 RESID 33 (A): N 118.208 118.208 120.752 -2.544 RESID 33 (A): HA 4.066 4.066 4.266 -0.200 RESID 33 (A): C 178.814 178.814 179.364 -0.550 RESID 33 (A): CA 55.689 55.689 54.423 1.266 RESID 33 (A): CB 18.379 18.379 19.374 -0.995 RESID 33 (A): H 7.613 7.613 7.442 0.171 RESID 34 (I): N 117.730 117.730 119.823 -2.093 RESID 34 (I): HA 3.665 3.665 3.692 -0.027 RESID 34 (I): C 177.826 177.826 177.808 0.018 RESID 34 (I): CA 65.154 65.154 63.317 1.837 RESID 34 (I): CB 37.283 37.283 36.361 0.922 RESID 34 (I): H 8.259 8.259 7.443 0.816 RESID 35 (Y): N 118.693 118.693 119.394 -0.701 RESID 35 (Y): HA 4.093 4.093 4.078 0.015 RESID 35 (Y): C 177.885 177.885 177.012 0.873 RESID 35 (Y): CA 61.638 61.638 60.971 0.667 RESID 35 (Y): CB 37.924 37.924 37.851 0.073 RESID 35 (Y): H 8.347 8.347 7.803 0.544 RESID 36 (M): N 117.356 117.356 118.625 -1.269 RESID 36 (M): HA 4.220 4.220 3.768 0.452 RESID 36 (M): C 177.903 177.903 177.664 0.239 RESID 36 (M): CA 58.653 58.653 57.995 0.658 RESID 36 (M): CB 32.172 32.172 33.170 -0.999 RESID 36 (M): H 8.252 8.252 7.751 0.501 RESID 37 (L): N 119.978 119.978 120.710 -0.732 RESID 37 (L): HA 4.028 4.028 3.967 0.061 RESID 37 (L): C 178.393 178.393 177.965 0.428 RESID 37 (L): CA 58.642 58.642 57.382 1.260 RESID 37 (L): CB 41.989 41.989 41.688 0.300 RESID 37 (L): H 8.301 8.301 8.390 -0.089 RESID 38 (V): N 117.991 117.991 117.309 0.682 RESID 38 (V): HA 3.502 3.502 3.976 -0.474 RESID 38 (V): C 177.962 177.962 175.992 1.970 RESID 38 (V): CA 67.155 67.155 63.606 3.549 RESID 38 (V): CB 31.415 31.415 31.618 -0.203 RESID 38 (V): H 8.414 8.414 7.469 0.945 RESID 39 (F): N 119.830 119.830 123.056 -3.226 RESID 39 (F): HA 4.178 4.178 4.519 -0.341 RESID 39 (F): C 178.233 178.233 175.786 2.447 RESID 39 (F): CA 61.503 61.503 60.578 0.925 RESID 39 (F): CB 39.058 39.058 39.949 -0.891 RESID 39 (F): H 8.337 8.337 8.206 0.131 RESID 40 (L): N 119.985 119.985 117.895 2.090 RESID 40 (L): HA 3.966 3.966 3.173 0.793 RESID 40 (L): C 179.279 179.279 177.585 1.694 RESID 40 (L): CA 57.872 57.872 57.589 0.283 RESID 40 (L): CB 42.387 42.387 41.065 1.322 RESID 40 (L): H 8.603 8.603 7.255 1.348 RESID 41 (L): N 118.649 118.649 117.512 1.137 RESID 41 (L): HA 4.044 4.044 4.175 -0.131 RESID 41 (L): C 178.670 178.670 179.073 -0.403 RESID 41 (L): CA 57.683 57.683 55.240 2.443 RESID 41 (L): CB 41.931 41.931 41.611 0.320 RESID 41 (L): H 8.486 8.486 7.607 0.879 RESID 42 (G): N 105.262 105.262 107.289 -2.027 RESID 42 (G): C 174.814 174.814 175.129 -0.315 RESID 42 (G): CA 46.405 46.405 47.142 -0.737 RESID 42 (G): H 8.289 8.289 8.151 0.138 RESID 43 (T): N 111.955 111.955 110.940 1.015 RESID 43 (T): HA 4.243 4.243 4.403 -0.160 RESID 43 (T): C 175.888 175.888 175.446 0.442 RESID 43 (T): CA 63.505 63.505 62.279 1.226 RESID 43 (T): CB 69.598 69.598 69.158 0.440 RESID 43 (T): H 7.891 7.891 7.567 0.324 RESID 44 (T): N 111.997 111.997 118.800 -6.803 RESID 44 (T): HA 4.320 4.320 4.234 0.086 RESID 44 (T): C 175.543 175.543 175.876 -0.333 RESID 44 (T): CA 63.009 63.009 65.110 -2.101 RESID 44 (T): CB 69.881 69.881 68.802 1.079 RESID 44 (T): H 7.740 7.740 7.599 0.141 RESID 45 (G): N 109.564 109.564 109.667 -0.103 RESID 45 (G): C 174.928 174.928 174.345 0.583 RESID 45 (G): CA 46.420 46.420 44.988 1.432 RESID 45 (G): H 8.243 8.243 8.336 -0.093 RESID 46 (N): N 117.851 117.851 117.214 0.637 RESID 46 (N): HA 4.717 4.717 4.303 0.414 RESID 46 (N): C 176.127 176.127 174.678 1.449 RESID 46 (N): CA 54.614 54.614 53.131 1.483 RESID 46 (N): CB 39.311 39.311 37.891 1.420 RESID 46 (N): H 8.170 8.170 7.452 0.718 RESID 47 (G): N 108.287 108.287 104.176 4.111 RESID 47 (G): C 174.612 174.612 175.523 -0.911 RESID 47 (G): CA 47.241 47.241 44.837 2.404 RESID 47 (G): H 8.663 8.663 8.141 0.522 RESID 48 (L): N 120.479 120.479 124.668 -4.189 RESID 48 (L): HA 4.268 4.268 4.099 0.169 RESID 48 (L): C 179.407 179.407 178.122 1.285 RESID 48 (L): CA 57.592 57.592 56.775 0.817 RESID 48 (L): CB 41.738 41.738 41.773 -0.035 RESID 48 (L): H 8.149 8.149 8.613 -0.464 RESID 49 (V): N 119.968 119.968 115.550 4.418 RESID 49 (V): HA 3.816 3.816 3.882 -0.066 RESID 49 (V): C 177.444 177.444 176.076 1.368 RESID 49 (V): CA 65.943 65.943 64.814 1.129 RESID 49 (V): CB 31.678 31.678 30.566 1.112 RESID 49 (V): H 7.969 7.969 7.993 -0.024 RESID 50 (L): N 119.329 119.329 118.357 0.972 RESID 50 (L): HA 4.012 4.012 4.530 -0.518 RESID 50 (L): C 178.085 178.085 176.745 1.340 RESID 50 (L): CA 57.917 57.917 55.098 2.819 RESID 50 (L): CB 41.706 41.706 41.429 0.277 RESID 50 (L): H 7.814 7.814 7.716 0.098 RESID 51 (W): N 118.186 118.186 121.572 -3.386 RESID 51 (W): HA 4.489 4.489 4.825 -0.336 RESID 51 (W): C 177.377 177.377 177.119 0.258 RESID 51 (W): CA 60.058 60.058 58.606 1.452 RESID 51 (W): CB 29.781 29.781 31.024 -1.243 RESID 51 (W): H 8.125 8.125 8.537 -0.412 RESID 52 (T): N 113.180 113.180 116.309 -3.129 RESID 52 (T): HA 3.787 3.787 3.272 0.515 RESID 52 (T): C 176.309 176.309 176.281 0.028 RESID 52 (T): CA 66.473 66.473 64.164 2.309 RESID 52 (T): CB 68.865 68.865 68.113 0.752 RESID 52 (T): H 8.079 8.079 7.751 0.328 RESID 53 (V): N 119.953 119.953 120.859 -0.906 RESID 53 (V): HA 3.648 3.648 3.750 -0.102 RESID 53 (V): C 177.252 177.252 177.684 -0.432 RESID 53 (V): CA 66.086 66.086 65.082 1.004 RESID 53 (V): CB 31.704 31.704 31.316 0.388 RESID 53 (V): H 7.913 7.913 7.632 0.281 RESID 54 (F): N 118.204 118.204 117.575 0.629 RESID 54 (F): HA 4.247 4.247 4.257 -0.010 RESID 54 (F): C 177.144 177.144 174.574 2.570 RESID 54 (F): CA 60.454 60.454 59.190 1.264 RESID 54 (F): CB 39.116 39.116 37.749 1.367 RESID 54 (F): H 8.030 8.030 8.495 -0.465 RESID 55 (R): N 117.725 117.725 115.838 1.887 RESID 55 (R): HA 3.884 3.884 4.603 -0.719 RESID 55 (R): C 177.443 177.443 176.357 1.086 RESID 55 (R): CA 57.554 57.554 55.698 1.856 RESID 55 (R): CB 29.807 29.807 30.906 -1.099 RESID 55 (R): H 8.034 8.034 7.758 0.276 RESID 56 (K): N 118.622 118.622 121.415 -2.793 RESID 56 (K): HA 4.164 4.164 4.011 0.153 RESID 56 (K): C 177.418 177.418 177.786 -0.368 RESID 56 (K): CA 57.517 57.517 58.484 -0.967 RESID 56 (K): CB 32.808 32.808 32.554 0.254 RESID 56 (K): H 7.804 7.804 7.674 0.130 RESID 57 (K): N 118.937 118.937 117.354 1.583 RESID 57 (K): HA 4.258 4.258 4.000 0.258 RESID 57 (K): C 177.029 177.029 176.826 0.203 RESID 57 (K): CA 56.610 56.610 56.975 -0.365 RESID 57 (K): CB 32.878 32.878 32.193 0.685 RESID 57 (K): H 7.974 7.974 7.882 0.092 RESID 58 (G): N 107.785 107.785 107.266 0.519 RESID 58 (G): C 173.543 173.543 174.592 -1.049 RESID 58 (G): CA 45.473 45.473 44.288 1.185 RESID 58 (G): H 8.136 8.136 7.652 0.484 RESID 59 (H): N 117.024 117.024 115.745 1.279 RESID 59 (H): HA 4.622 4.622 3.832 0.790 RESID 59 (H): C 174.183 174.183 174.238 -0.055 RESID 59 (H): CA 55.281 55.281 57.955 -2.674 RESID 59 (H): CB 29.081 29.081 28.532 0.549 RESID 59 (H): H 8.163 8.163 8.462 -0.299 RESID 60 (H): N 118.841 118.841 117.855 0.986 RESID 60 (H): HA 4.630 4.630 4.718 -0.088 RESID 60 (H): C 174.157 174.157 173.256 0.901 RESID 60 (H): CA 55.340 55.340 55.071 0.269 RESID 60 (H): CB 29.104 29.104 31.819 -2.715 RESID 60 (H): H 8.507 8.507 8.272 0.235 RESID 61 (H): N 119.636 119.636 124.204 -4.568 RESID 61 (H): HA 4.654 4.654 4.752 -0.098 RESID 61 (H): C 174.095 174.095 174.635 -0.540 RESID 61 (H): CA 55.329 55.329 55.192 0.137 RESID 61 (H): CB 29.234 29.234 31.499 -2.265 RESID 61 (H): H 8.613 8.613 8.512 0.101 RESID 62 (H): N 120.286 120.286 119.054 1.232 RESID 62 (H): HA 4.660 4.660 4.364 0.296 RESID 62 (H): C 173.928 173.928 174.356 -0.428 RESID 62 (H): CA 55.356 55.356 57.564 -2.208 RESID 62 (H): CB 29.329 29.329 30.426 -1.097 RESID 62 (H): H 8.680 8.680 7.922 0.758 RESID 63 (H): N 120.408 120.408 120.457 -0.049 RESID 63 (H): HA 4.649 4.649 4.804 -0.155 RESID 63 (H): C 173.437 173.437 174.727 -1.290 RESID 63 (H): CA 55.564 55.564 55.677 -0.113 RESID 63 (H): CB 29.483 29.483 30.160 -0.676 RESID 63 (H): H 8.541 8.541 8.480 0.061 N HA C CA CB H RESID 3 (E): 1.999 0.154 -0.458 -0.643 -0.574 0.402 RESID 4 (G): -3.049 ----- 0.110 0.856 ----- 0.033 RESID 5 (G): 0.297 ----- -1.241 1.261 ----- 0.426 RESID 6 (D): -1.951 0.148 -0.864 -2.340 -1.952 -0.237 RESID 7 (F): 6.219 -0.043 1.800 0.873 -0.558 1.086 RESID 8 (D): -4.627 0.615 0.840 0.460 -1.841 2.146 RESID 9 (N): -3.376 -0.120 0.544 0.426 -0.357 -0.236 RESID 10 (Y): -0.627 -0.213 -0.068 0.282 -0.173 -0.122 RESID 11 (Y): 0.354 0.106 -0.009 0.224 -0.091 -0.239 RESID 12 (G): 1.552 ----- 0.525 0.793 ----- 0.300 RESID 13 (A): 0.924 0.024 -0.433 1.328 -0.553 0.551 RESID 14 (D): -1.101 0.290 -2.399 -2.988 -0.997 -0.285 RESID 15 (N): 2.692 0.195 -0.352 -1.632 0.490 0.153 RESID 16 (Q): 2.769 -0.147 1.244 1.124 0.406 0.683 RESID 17 (S): 0.988 -0.209 1.998 2.714 -1.064 0.249 RESID 18 (E): -1.679 0.026 0.269 -0.613 0.129 -0.388 RESID 19 (C): -7.151 -0.077 0.721 1.442 -0.106 -0.305 RESID 20 (E): -0.324 0.637 1.513 -0.549 1.661 -0.155 RESID 21 (Y): 2.542 -0.228 0.047 -0.600 -0.337 -0.121 RESID 22 (T): 0.928 -0.374 -0.345 0.582 -0.302 -0.184 RESID 23 (D): -4.132 -0.047 -0.091 -1.177 -0.697 -0.891 RESID 24 (W): 2.509 -0.344 1.239 0.888 0.084 0.190 RESID 25 (K): 0.018 1.163 0.412 -0.011 1.828 1.370 RESID 26 (S): 0.085 0.067 1.510 0.233 -0.097 0.023 RESID 27 (S): -0.995 0.032 1.193 1.059 1.840 -0.348 RESID 28 (G): 4.638 ----- 0.180 0.595 ----- 0.840 RESID 29 (A): -0.922 0.079 -0.919 -0.337 1.042 0.022 RESID 30 (L): 4.594 -0.635 0.112 3.045 0.017 0.047 RESID 31 (I): -4.280 -0.233 ----- 0.769 -0.560 0.055 RESID 32 (P): ----- -0.151 ----- 1.057 0.060 ----- RESID 33 (A): -2.544 -0.200 -0.550 1.266 -0.995 0.171 RESID 34 (I): -2.093 -0.027 0.018 1.837 0.922 0.816 RESID 35 (Y): -0.701 0.015 0.873 0.667 0.073 0.544 RESID 36 (M): -1.269 0.452 0.239 0.658 -0.999 0.501 RESID 37 (L): -0.732 0.061 0.428 1.260 0.300 -0.089 RESID 38 (V): 0.682 -0.474 1.970 3.549 -0.203 0.945 RESID 39 (F): -3.226 -0.341 2.447 0.925 -0.891 0.131 RESID 40 (L): 2.090 0.793 1.694 0.283 1.322 1.348 RESID 41 (L): 1.137 -0.131 -0.403 2.443 0.320 0.879 RESID 42 (G): -2.027 ----- -0.315 -0.737 ----- 0.138 RESID 43 (T): 1.015 -0.160 0.442 1.226 0.440 0.324 RESID 44 (T): -6.803 0.086 -0.333 -2.101 1.079 0.141 RESID 45 (G): -0.103 ----- 0.583 1.432 ----- -0.093 RESID 46 (N): 0.637 0.414 1.449 1.483 1.420 0.718 RESID 47 (G): 4.111 ----- -0.911 2.404 ----- 0.522 RESID 48 (L): -4.189 0.169 1.285 0.817 -0.035 -0.464 RESID 49 (V): 4.418 -0.066 1.368 1.129 1.112 -0.024 RESID 50 (L): 0.972 -0.518 1.340 2.819 0.277 0.098 RESID 51 (W): -3.386 -0.336 0.258 1.452 -1.243 -0.412 RESID 52 (T): -3.129 0.515 0.028 2.309 0.752 0.328 RESID 53 (V): -0.906 -0.102 -0.432 1.004 0.388 0.281 RESID 54 (F): 0.629 -0.010 2.570 1.264 1.367 -0.465 RESID 55 (R): 1.887 -0.719 1.086 1.856 -1.099 0.276 RESID 56 (K): -2.793 0.153 -0.368 -0.967 0.254 0.130 RESID 57 (K): 1.583 0.258 0.203 -0.365 0.685 0.092 RESID 58 (G): 0.519 ----- -1.049 1.185 ----- 0.484 RESID 59 (H): 1.279 0.790 -0.055 -2.674 0.549 -0.299 RESID 60 (H): 0.986 -0.088 0.901 0.269 -2.715 0.235 RESID 61 (H): -4.568 -0.098 -0.540 0.137 -2.265 0.101 RESID 62 (H): 1.232 0.296 -0.428 -2.208 -1.097 0.758 RESID 63 (H): -0.049 -0.155 -1.290 -0.113 -0.676 0.061 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 61 Average Difference: 0.243 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 67 Average Difference: -0.081 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 60 Average Difference: -0.328 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 62 Average Difference: -0.541 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 54 Average Difference: 0.085 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 61 Average Difference: -0.222 +/- 0.514 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 124.443 -1.011 RESID 2 (E): HA 4.409 4.409 4.409 -0.000 RESID 2 (E): C 175.510 175.510 175.585 -0.075 RESID 2 (E): CA 56.216 56.216 56.297 -0.081 RESID 2 (E): CB 29.538 29.538 29.240 0.298 RESID 2 (E): H 8.824 8.824 8.703 0.121 RESID 3 (E): N 121.813 121.813 120.710 1.103 RESID 3 (E): HA 4.378 4.378 4.185 0.193 RESID 3 (E): C 176.299 176.299 177.580 -1.281 RESID 3 (E): CA 56.292 56.292 56.660 -0.367 RESID 3 (E): CB 29.452 29.452 30.045 -0.593 RESID 3 (E): H 8.546 8.546 8.034 0.512 RESID 4 (G): N 109.619 109.619 111.764 -2.145 RESID 4 (G): C 174.449 174.449 173.860 0.589 RESID 4 (G): CA 45.530 45.530 44.931 0.599 RESID 4 (G): H 8.463 8.463 8.618 -0.155 RESID 5 (G): N 108.241 108.241 109.118 -0.877 RESID 5 (G): C 173.965 173.965 174.255 -0.290 RESID 5 (G): CA 45.452 45.452 44.721 0.731 RESID 5 (G): H 8.220 8.220 7.783 0.437 RESID 6 (D): N 119.184 119.184 125.644 -6.460 RESID 6 (D): HA 4.598 4.598 4.298 0.300 RESID 6 (D): C 175.801 175.801 177.421 -1.620 RESID 6 (D): CA 53.912 53.912 55.133 -1.221 RESID 6 (D): CB 39.335 39.335 40.765 -1.430 RESID 6 (D): H 8.329 8.329 8.902 -0.573 RESID 7 (F): N 119.589 119.589 120.015 -0.426 RESID 7 (F): HA 4.480 4.480 4.288 0.192 RESID 7 (F): C 175.881 175.881 176.357 -0.476 RESID 7 (F): CA 58.821 58.821 59.546 -0.725 RESID 7 (F): CB 39.082 39.082 39.006 0.076 RESID 7 (F): H 8.342 8.342 7.963 0.379 RESID 8 (D): N 118.430 118.430 119.928 -1.498 RESID 8 (D): HA 4.456 4.456 4.038 0.418 RESID 8 (D): C 175.642 175.642 175.846 -0.204 RESID 8 (D): CA 54.603 54.603 56.197 -1.594 RESID 8 (D): CB 38.584 38.584 40.296 -1.712 RESID 8 (D): H 8.223 8.223 7.883 0.340 RESID 9 (N): N 117.097 117.097 113.783 3.314 RESID 9 (N): HA 4.559 4.559 3.860 0.699 RESID 9 (N): C 175.264 175.264 175.887 -0.623 RESID 9 (N): CA 53.844 53.844 51.743 2.101 RESID 9 (N): CB 38.715 38.715 39.380 -0.665 RESID 9 (N): H 8.069 8.069 7.243 0.826 RESID 10 (Y): N 119.007 119.007 114.783 4.224 RESID 10 (Y): HA 4.349 4.349 3.689 0.660 RESID 10 (Y): C 175.387 175.387 175.563 -0.176 RESID 10 (Y): CA 59.194 59.194 60.486 -1.292 RESID 10 (Y): CB 38.828 38.828 35.765 3.063 RESID 10 (Y): H 7.901 7.901 7.872 0.029 RESID 11 (Y): N 117.992 117.992 117.304 0.688 RESID 11 (Y): HA 4.443 4.443 4.133 0.310 RESID 11 (Y): C 175.765 175.765 175.952 -0.187 RESID 11 (Y): CA 58.372 58.372 59.284 -0.912 RESID 11 (Y): CB 38.794 38.794 38.044 0.750 RESID 11 (Y): H 7.885 7.885 7.611 0.274 RESID 12 (G): N 108.601 108.601 108.424 0.177 RESID 12 (G): C 173.934 173.934 173.547 0.387 RESID 12 (G): CA 45.489 45.489 45.766 -0.277 RESID 12 (G): H 7.861 7.861 8.703 -0.842 RESID 13 (A): N 122.926 122.926 127.793 -4.867 RESID 13 (A): HA 4.279 4.279 4.218 0.061 RESID 13 (A): C 177.457 177.457 178.999 -1.542 RESID 13 (A): CA 52.782 52.782 53.936 -1.154 RESID 13 (A): CB 19.447 19.447 19.604 -0.157 RESID 13 (A): H 7.985 7.985 8.228 -0.243 RESID 14 (D): N 117.380 117.380 118.683 -1.303 RESID 14 (D): HA 4.640 4.640 4.332 0.308 RESID 14 (D): C 175.428 175.428 177.836 -2.408 RESID 14 (D): CA 53.672 53.672 56.422 -2.750 RESID 14 (D): CB 39.365 39.365 39.377 -0.012 RESID 14 (D): H 8.330 8.330 8.811 -0.481 RESID 15 (N): N 118.465 118.465 116.174 2.291 RESID 15 (N): HA 4.639 4.639 4.418 0.221 RESID 15 (N): C 175.467 175.467 175.516 -0.049 RESID 15 (N): CA 53.657 53.657 55.493 -1.836 RESID 15 (N): CB 38.968 38.968 38.545 0.423 RESID 15 (N): H 8.207 8.207 8.572 -0.365 RESID 16 (Q): N 119.741 119.741 115.863 3.878 RESID 16 (Q): HA 4.315 4.315 4.159 0.156 RESID 16 (Q): C 176.350 176.350 176.103 0.247 RESID 16 (Q): CA 56.640 56.640 54.676 1.964 RESID 16 (Q): CB 29.096 29.096 28.525 0.571 RESID 16 (Q): H 8.292 8.292 7.502 0.790 RESID 17 (S): N 115.772 115.772 118.222 -2.450 RESID 17 (S): HA 4.390 4.390 4.503 -0.113 RESID 17 (S): C 174.799 174.799 173.309 1.490 RESID 17 (S): CA 59.165 59.165 57.444 1.721 RESID 17 (S): CB 63.651 63.651 61.929 1.722 RESID 17 (S): H 8.224 8.224 8.383 -0.159 RESID 18 (E): N 121.211 121.211 119.353 1.858 RESID 18 (E): HA 4.318 4.318 4.102 0.216 RESID 18 (E): C 176.201 176.201 176.324 -0.123 RESID 18 (E): CA 56.725 56.725 57.629 -0.904 RESID 18 (E): CB 28.965 28.965 28.384 0.581 RESID 18 (E): H 8.285 8.285 7.990 0.295 RESID 19 (C): N 118.653 118.653 117.444 1.209 RESID 19 (C): HA 4.423 4.423 4.389 0.034 RESID 19 (C): C 174.698 174.698 175.632 -0.934 RESID 19 (C): CA 59.075 59.075 59.912 -0.837 RESID 19 (C): CB 27.850 27.850 29.399 -1.549 RESID 19 (C): H 8.202 8.202 8.610 -0.408 RESID 20 (E): N 121.851 121.851 117.704 4.147 RESID 20 (E): HA 4.265 4.265 4.357 -0.092 RESID 20 (E): C 176.100 176.100 174.617 1.483 RESID 20 (E): CA 56.822 56.822 56.023 0.798 RESID 20 (E): CB 28.976 28.976 30.474 -1.498 RESID 20 (E): H 8.349 8.349 8.394 -0.045 RESID 21 (Y): N 118.491 118.491 118.838 -0.347 RESID 21 (Y): HA 4.418 4.418 5.106 -0.688 RESID 21 (Y): C 175.881 175.881 174.947 0.934 RESID 21 (Y): CA 58.731 58.731 57.788 0.943 RESID 21 (Y): CB 38.626 38.626 39.370 -0.744 RESID 21 (Y): H 7.974 7.974 8.317 -0.343 RESID 22 (T): N 112.161 112.161 113.141 -0.980 RESID 22 (T): HA 4.105 4.105 4.376 -0.271 RESID 22 (T): C 174.666 174.666 174.298 0.368 RESID 22 (T): CA 63.190 63.190 63.231 -0.041 RESID 22 (T): CB 69.306 69.306 69.626 -0.320 RESID 22 (T): H 7.747 7.747 7.994 -0.247 RESID 23 (D): N 120.529 120.529 124.237 -3.708 RESID 23 (D): HA 4.654 4.654 4.740 -0.086 RESID 23 (D): C 176.119 176.119 175.539 0.580 RESID 23 (D): CA 53.903 53.903 53.735 0.168 RESID 23 (D): CB 39.138 39.138 40.379 -1.241 RESID 23 (D): H 8.114 8.114 8.720 -0.606 RESID 24 (W): N 121.466 121.466 117.940 3.526 RESID 24 (W): HA 4.476 4.476 4.746 -0.270 RESID 24 (W): C 176.578 176.578 175.528 1.050 RESID 24 (W): CA 58.311 58.311 55.845 2.466 RESID 24 (W): CB 29.186 29.186 28.980 0.206 RESID 24 (W): H 8.034 8.034 7.309 0.725 RESID 25 (K): N 119.430 119.430 121.978 -2.548 RESID 25 (K): HA 4.045 4.045 3.499 0.546 RESID 25 (K): C 176.798 176.798 175.961 0.837 RESID 25 (K): CA 57.761 57.761 57.531 0.230 RESID 25 (K): CB 32.409 32.409 32.375 0.034 RESID 25 (K): H 7.880 7.880 7.503 0.377 RESID 26 (S): N 113.780 113.780 111.296 2.484 RESID 26 (S): HA 4.461 4.461 4.293 0.168 RESID 26 (S): C 174.957 174.957 174.134 0.823 RESID 26 (S): CA 58.760 58.760 58.055 0.705 RESID 26 (S): CB 63.889 63.889 63.068 0.821 RESID 26 (S): H 7.893 7.893 7.991 -0.098 RESID 27 (S): N 116.730 116.730 120.255 -3.525 RESID 27 (S): HA 4.328 4.328 4.382 -0.054 RESID 27 (S): C 175.563 175.563 174.479 1.084 RESID 27 (S): CA 59.856 59.856 57.923 1.933 RESID 27 (S): CB 63.819 63.819 62.083 1.736 RESID 27 (S): H 8.137 8.137 8.764 -0.627 RESID 28 (G): N 110.734 110.734 109.309 1.425 RESID 28 (G): C 174.314 174.314 173.410 0.904 RESID 28 (G): CA 46.125 46.125 44.771 1.354 RESID 28 (G): H 8.477 8.477 7.736 0.741 RESID 29 (A): N 121.690 121.690 121.103 0.587 RESID 29 (A): HA 4.289 4.289 4.039 0.250 RESID 29 (A): C 177.330 177.330 176.116 1.214 RESID 29 (A): CA 53.174 53.174 52.794 0.380 RESID 29 (A): CB 19.884 19.884 17.622 2.262 RESID 29 (A): H 8.189 8.189 7.963 0.226 RESID 30 (L): N 117.292 117.292 113.597 3.695 RESID 30 (L): HA 4.079 4.079 4.577 -0.498 RESID 30 (L): C 177.377 177.377 176.732 0.645 RESID 30 (L): CA 58.234 58.234 54.667 3.567 RESID 30 (L): CB 42.414 42.414 42.261 0.153 RESID 30 (L): H 7.873 7.873 8.064 -0.191 RESID 31 (I): N 116.517 116.517 120.299 -3.782 RESID 31 (I): HA 3.883 3.883 4.175 -0.292 RESID 31 (I): CA 66.266 66.266 64.762 1.504 RESID 31 (I): CB 34.756 34.756 35.590 -0.834 RESID 31 (I): H 8.262 8.262 8.177 0.085 RESID 32 (P): HA 4.212 4.212 4.707 -0.495 RESID 32 (P): CA 65.993 65.993 63.483 2.509 RESID 32 (P): CB 30.992 30.992 30.713 0.279 RESID 33 (A): N 118.208 118.208 119.826 -1.618 RESID 33 (A): HA 4.066 4.066 4.411 -0.345 RESID 33 (A): C 178.814 178.814 177.406 1.408 RESID 33 (A): CA 55.689 55.689 52.955 2.734 RESID 33 (A): CB 18.379 18.379 20.426 -2.047 RESID 33 (A): H 7.613 7.613 7.641 -0.028 RESID 34 (I): N 117.730 117.730 118.683 -0.953 RESID 34 (I): HA 3.665 3.665 4.074 -0.409 RESID 34 (I): C 177.826 177.826 176.860 0.966 RESID 34 (I): CA 65.154 65.154 61.741 3.413 RESID 34 (I): CB 37.283 37.283 38.980 -1.697 RESID 34 (I): H 8.259 8.259 7.603 0.656 RESID 35 (Y): N 118.693 118.693 119.769 -1.076 RESID 35 (Y): HA 4.093 4.093 4.097 -0.004 RESID 35 (Y): C 177.885 177.885 177.238 0.647 RESID 35 (Y): CA 61.638 61.638 61.144 0.494 RESID 35 (Y): CB 37.924 37.924 38.246 -0.322 RESID 35 (Y): H 8.347 8.347 7.669 0.678 RESID 36 (M): N 117.356 117.356 118.459 -1.103 RESID 36 (M): HA 4.220 4.220 3.604 0.616 RESID 36 (M): C 177.903 177.903 176.702 1.201 RESID 36 (M): CA 58.653 58.653 58.303 0.350 RESID 36 (M): CB 32.172 32.172 32.594 -0.422 RESID 36 (M): H 8.252 8.252 7.744 0.508 RESID 37 (L): N 119.978 119.978 116.813 3.165 RESID 37 (L): HA 4.028 4.028 4.206 -0.178 RESID 37 (L): C 178.393 178.393 176.477 1.916 RESID 37 (L): CA 58.642 58.642 55.464 3.178 RESID 37 (L): CB 41.989 41.989 40.078 1.911 RESID 37 (L): H 8.301 8.301 8.197 0.104 RESID 38 (V): N 117.991 117.991 116.464 1.527 RESID 38 (V): HA 3.502 3.502 4.170 -0.668 RESID 38 (V): C 177.962 177.962 176.149 1.813 RESID 38 (V): CA 67.155 67.155 63.600 3.555 RESID 38 (V): CB 31.415 31.415 34.253 -2.838 RESID 38 (V): H 8.414 8.414 7.530 0.884 RESID 39 (F): N 119.830 119.830 123.097 -3.267 RESID 39 (F): HA 4.178 4.178 4.318 -0.140 RESID 39 (F): C 178.233 178.233 175.474 2.759 RESID 39 (F): CA 61.503 61.503 60.683 0.820 RESID 39 (F): CB 39.058 39.058 39.604 -0.546 RESID 39 (F): H 8.337 8.337 7.454 0.883 RESID 40 (L): N 119.985 119.985 111.671 8.314 RESID 40 (L): HA 3.966 3.966 4.057 -0.091 RESID 40 (L): C 179.279 179.279 176.235 3.044 RESID 40 (L): CA 57.872 57.872 54.863 3.009 RESID 40 (L): CB 42.387 42.387 41.684 0.704 RESID 40 (L): H 8.603 8.603 7.063 1.540 RESID 41 (L): N 118.649 118.649 117.481 1.168 RESID 41 (L): HA 4.044 4.044 4.430 -0.386 RESID 41 (L): C 178.670 178.670 176.700 1.970 RESID 41 (L): CA 57.683 57.683 54.694 2.989 RESID 41 (L): CB 41.931 41.931 42.425 -0.493 RESID 41 (L): H 8.486 8.486 7.465 1.021 RESID 42 (G): N 105.262 105.262 105.619 -0.357 RESID 42 (G): C 174.814 174.814 174.416 0.398 RESID 42 (G): CA 46.405 46.405 45.779 0.625 RESID 42 (G): H 8.289 8.289 7.806 0.483 RESID 43 (T): N 111.955 111.955 115.264 -3.309 RESID 43 (T): HA 4.243 4.243 4.454 -0.211 RESID 43 (T): C 175.888 175.888 175.928 -0.040 RESID 43 (T): CA 63.505 63.505 62.866 0.639 RESID 43 (T): CB 69.598 69.598 69.945 -0.347 RESID 43 (T): H 7.891 7.891 7.527 0.364 RESID 44 (T): N 111.997 111.997 118.338 -6.341 RESID 44 (T): HA 4.320 4.320 4.067 0.253 RESID 44 (T): C 175.543 175.543 176.082 -0.539 RESID 44 (T): CA 63.009 63.009 65.917 -2.908 RESID 44 (T): CB 69.881 69.881 68.906 0.975 RESID 44 (T): H 7.740 7.740 7.746 -0.006 RESID 45 (G): N 109.564 109.564 109.238 0.326 RESID 45 (G): C 174.928 174.928 174.558 0.370 RESID 45 (G): CA 46.420 46.420 46.721 -0.301 RESID 45 (G): H 8.243 8.243 8.382 -0.139 RESID 46 (N): N 117.851 117.851 116.534 1.317 RESID 46 (N): HA 4.717 4.717 4.702 0.015 RESID 46 (N): C 176.127 176.127 175.954 0.173 RESID 46 (N): CA 54.614 54.614 52.518 2.096 RESID 46 (N): CB 39.311 39.311 38.320 0.991 RESID 46 (N): H 8.170 8.170 7.834 0.336 RESID 47 (G): N 108.287 108.287 108.040 0.247 RESID 47 (G): C 174.612 174.612 174.419 0.193 RESID 47 (G): CA 47.241 47.241 44.834 2.407 RESID 47 (G): H 8.663 8.663 8.235 0.428 RESID 48 (L): N 120.479 120.479 117.063 3.416 RESID 48 (L): HA 4.268 4.268 4.411 -0.143 RESID 48 (L): C 179.407 179.407 176.954 2.453 RESID 48 (L): CA 57.592 57.592 56.207 1.385 RESID 48 (L): CB 41.738 41.738 41.453 0.285 RESID 48 (L): H 8.149 8.149 8.548 -0.399 RESID 49 (V): N 119.968 119.968 117.374 2.594 RESID 49 (V): HA 3.816 3.816 4.249 -0.433 RESID 49 (V): C 177.444 177.444 176.374 1.070 RESID 49 (V): CA 65.943 65.943 64.141 1.802 RESID 49 (V): CB 31.678 31.678 32.750 -1.072 RESID 49 (V): H 7.969 7.969 7.899 0.070 RESID 50 (L): N 119.329 119.329 115.460 3.869 RESID 50 (L): HA 4.012 4.012 4.864 -0.852 RESID 50 (L): C 178.085 178.085 177.210 0.875 RESID 50 (L): CA 57.917 57.917 55.276 2.641 RESID 50 (L): CB 41.706 41.706 41.684 0.021 RESID 50 (L): H 7.814 7.814 7.931 -0.117 RESID 51 (W): N 118.186 118.186 123.527 -5.341 RESID 51 (W): HA 4.489 4.489 4.831 -0.342 RESID 51 (W): C 177.377 177.377 178.309 -0.932 RESID 51 (W): CA 60.058 60.058 60.261 -0.203 RESID 51 (W): CB 29.781 29.781 29.271 0.510 RESID 51 (W): H 8.125 8.125 8.088 0.037 RESID 52 (T): N 113.180 113.180 114.526 -1.346 RESID 52 (T): HA 3.787 3.787 2.912 0.875 RESID 52 (T): C 176.309 176.309 176.313 -0.004 RESID 52 (T): CA 66.473 66.473 65.587 0.886 RESID 52 (T): CB 68.865 68.865 67.748 1.117 RESID 52 (T): H 8.079 8.079 7.872 0.207 RESID 53 (V): N 119.953 119.953 119.552 0.401 RESID 53 (V): HA 3.648 3.648 3.652 -0.004 RESID 53 (V): C 177.252 177.252 177.513 -0.261 RESID 53 (V): CA 66.086 66.086 66.311 -0.225 RESID 53 (V): CB 31.704 31.704 31.228 0.476 RESID 53 (V): H 7.913 7.913 7.956 -0.043 RESID 54 (F): N 118.204 118.204 118.259 -0.055 RESID 54 (F): HA 4.247 4.247 4.290 -0.043 RESID 54 (F): C 177.144 177.144 175.428 1.716 RESID 54 (F): CA 60.454 60.454 58.941 1.513 RESID 54 (F): CB 39.116 39.116 38.389 0.728 RESID 54 (F): H 8.030 8.030 8.058 -0.028 RESID 55 (R): N 117.725 117.725 117.269 0.456 RESID 55 (R): HA 3.884 3.884 4.456 -0.572 RESID 55 (R): C 177.443 177.443 177.512 -0.069 RESID 55 (R): CA 57.554 57.554 56.474 1.081 RESID 55 (R): CB 29.807 29.807 32.260 -2.453 RESID 55 (R): H 8.034 8.034 8.195 -0.161 RESID 56 (K): N 118.622 118.622 120.917 -2.295 RESID 56 (K): HA 4.164 4.164 4.067 0.097 RESID 56 (K): C 177.418 177.418 178.095 -0.677 RESID 56 (K): CA 57.517 57.517 57.901 -0.384 RESID 56 (K): CB 32.808 32.808 32.110 0.698 RESID 56 (K): H 7.804 7.804 8.231 -0.427 RESID 57 (K): N 118.937 118.937 117.296 1.641 RESID 57 (K): HA 4.258 4.258 4.021 0.237 RESID 57 (K): C 177.029 177.029 177.998 -0.969 RESID 57 (K): CA 56.610 56.610 58.157 -1.547 RESID 57 (K): CB 32.878 32.878 31.829 1.049 RESID 57 (K): H 7.974 7.974 7.276 0.698 RESID 58 (G): N 107.785 107.785 108.277 -0.492 RESID 58 (G): C 173.543 173.543 175.143 -1.600 RESID 58 (G): CA 45.473 45.473 46.898 -1.425 RESID 58 (G): H 8.136 8.136 7.585 0.551 RESID 59 (H): N 117.024 117.024 121.077 -4.053 RESID 59 (H): HA 4.622 4.622 4.189 0.433 RESID 59 (H): C 174.183 174.183 175.578 -1.395 RESID 59 (H): CA 55.281 55.281 58.205 -2.924 RESID 59 (H): CB 29.081 29.081 29.254 -0.173 RESID 59 (H): H 8.163 8.163 8.223 -0.060 RESID 60 (H): N 118.841 118.841 115.274 3.567 RESID 60 (H): HA 4.630 4.630 4.980 -0.350 RESID 60 (H): C 174.157 174.157 173.903 0.254 RESID 60 (H): CA 55.340 55.340 55.182 0.158 RESID 60 (H): CB 29.104 29.104 32.377 -3.273 RESID 60 (H): H 8.507 8.507 8.457 0.050 RESID 61 (H): N 119.636 119.636 117.386 2.250 RESID 61 (H): HA 4.654 4.654 4.264 0.390 RESID 61 (H): C 174.095 174.095 174.532 -0.437 RESID 61 (H): CA 55.329 55.329 55.421 -0.092 RESID 61 (H): CB 29.234 29.234 31.450 -2.216 RESID 61 (H): H 8.613 8.613 8.652 -0.039 RESID 62 (H): N 120.286 120.286 117.678 2.608 RESID 62 (H): HA 4.660 4.660 4.444 0.216 RESID 62 (H): C 173.928 173.928 173.764 0.164 RESID 62 (H): CA 55.356 55.356 56.913 -1.556 RESID 62 (H): CB 29.329 29.329 29.216 0.113 RESID 62 (H): H 8.680 8.680 8.138 0.542 RESID 63 (H): N 120.408 120.408 121.574 -1.166 RESID 63 (H): HA 4.649 4.649 4.586 0.063 RESID 63 (H): C 173.437 173.437 174.189 -0.752 RESID 63 (H): CA 55.564 55.564 55.703 -0.139 RESID 63 (H): CB 29.483 29.483 30.163 -0.680 RESID 63 (H): H 8.541 8.541 8.483 0.058 N HA C CA CB H RESID 3 (E): 1.103 0.193 -1.281 -0.367 -0.593 0.512 RESID 4 (G): -2.145 ----- 0.589 0.599 ----- -0.155 RESID 5 (G): -0.877 ----- -0.290 0.731 ----- 0.437 RESID 6 (D): -6.460 0.300 -1.620 -1.221 -1.430 -0.573 RESID 7 (F): -0.426 0.192 -0.476 -0.725 0.076 0.379 RESID 8 (D): -1.498 0.418 -0.204 -1.594 -1.712 0.340 RESID 9 (N): 3.314 0.699 -0.623 2.101 -0.665 0.826 RESID 10 (Y): 4.224 0.660 -0.176 -1.292 3.063 0.029 RESID 11 (Y): 0.688 0.310 -0.187 -0.912 0.750 0.274 RESID 12 (G): 0.177 ----- 0.387 -0.277 ----- -0.842 RESID 13 (A): -4.867 0.061 -1.542 -1.154 -0.157 -0.243 RESID 14 (D): -1.303 0.308 -2.408 -2.750 -0.012 -0.481 RESID 15 (N): 2.291 0.221 -0.049 -1.836 0.423 -0.365 RESID 16 (Q): 3.878 0.156 0.247 1.964 0.571 0.790 RESID 17 (S): -2.450 -0.113 1.490 1.721 1.722 -0.159 RESID 18 (E): 1.858 0.216 -0.123 -0.904 0.581 0.295 RESID 19 (C): 1.209 0.034 -0.934 -0.837 -1.549 -0.408 RESID 20 (E): 4.147 -0.092 1.483 0.798 -1.498 -0.045 RESID 21 (Y): -0.347 -0.688 0.934 0.943 -0.744 -0.343 RESID 22 (T): -0.980 -0.271 0.368 -0.041 -0.320 -0.247 RESID 23 (D): -3.708 -0.086 0.580 0.168 -1.241 -0.606 RESID 24 (W): 3.526 -0.270 1.050 2.466 0.206 0.725 RESID 25 (K): -2.548 0.546 0.837 0.230 0.034 0.377 RESID 26 (S): 2.484 0.168 0.823 0.705 0.821 -0.098 RESID 27 (S): -3.525 -0.054 1.084 1.933 1.736 -0.627 RESID 28 (G): 1.425 ----- 0.904 1.354 ----- 0.741 RESID 29 (A): 0.587 0.250 1.214 0.380 2.262 0.226 RESID 30 (L): 3.695 -0.498 0.645 3.567 0.153 -0.191 RESID 31 (I): -3.782 -0.292 ----- 1.504 -0.834 0.085 RESID 32 (P): ----- -0.495 ----- 2.509 0.279 ----- RESID 33 (A): -1.618 -0.345 1.408 2.734 -2.047 -0.028 RESID 34 (I): -0.953 -0.409 0.966 3.413 -1.697 0.656 RESID 35 (Y): -1.076 -0.004 0.647 0.494 -0.322 0.678 RESID 36 (M): -1.103 0.616 1.201 0.350 -0.422 0.508 RESID 37 (L): 3.165 -0.178 1.916 3.178 1.911 0.104 RESID 38 (V): 1.527 -0.668 1.813 3.555 -2.838 0.884 RESID 39 (F): -3.267 -0.140 2.759 0.820 -0.546 0.883 RESID 40 (L): 8.314 -0.091 3.044 3.009 0.704 1.540 RESID 41 (L): 1.168 -0.386 1.970 2.989 -0.493 1.021 RESID 42 (G): -0.357 ----- 0.398 0.625 ----- 0.483 RESID 43 (T): -3.309 -0.211 -0.040 0.639 -0.347 0.364 RESID 44 (T): -6.341 0.253 -0.539 -2.908 0.975 -0.006 RESID 45 (G): 0.326 ----- 0.370 -0.301 ----- -0.139 RESID 46 (N): 1.317 0.015 0.173 2.096 0.991 0.336 RESID 47 (G): 0.247 ----- 0.193 2.407 ----- 0.428 RESID 48 (L): 3.416 -0.143 2.453 1.385 0.285 -0.399 RESID 49 (V): 2.594 -0.433 1.070 1.802 -1.072 0.070 RESID 50 (L): 3.869 -0.852 0.875 2.641 0.021 -0.117 RESID 51 (W): -5.341 -0.342 -0.932 -0.203 0.510 0.037 RESID 52 (T): -1.346 0.875 -0.004 0.886 1.117 0.207 RESID 53 (V): 0.401 -0.004 -0.261 -0.225 0.476 -0.043 RESID 54 (F): -0.055 -0.043 1.716 1.513 0.728 -0.028 RESID 55 (R): 0.456 -0.572 -0.069 1.081 -2.453 -0.161 RESID 56 (K): -2.295 0.097 -0.677 -0.384 0.698 -0.427 RESID 57 (K): 1.641 0.237 -0.969 -1.547 1.049 0.698 RESID 58 (G): -0.492 ----- -1.600 -1.425 ----- 0.551 RESID 59 (H): -4.053 0.433 -1.395 -2.924 -0.173 -0.060 RESID 60 (H): 3.567 -0.350 0.254 0.158 -3.273 0.050 RESID 61 (H): 2.250 0.390 -0.437 -0.092 -2.216 -0.039 RESID 62 (H): 2.608 0.216 0.164 -1.556 0.113 0.542 RESID 63 (H): -1.166 0.063 -0.752 -0.139 -0.680 0.058 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 61 Average Difference: -0.045 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 67 Average Difference: -0.008 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 60 Average Difference: -0.306 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 62 Average Difference: -0.544 +/- 1.632 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 54 Average Difference: 0.126 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 61 Average Difference: -0.154 +/- 0.466 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.432 123.432 122.510 0.922 RESID 2 (E): HA 4.409 4.409 4.528 -0.119 RESID 2 (E): C 175.510 175.510 175.857 -0.347 RESID 2 (E): CA 56.216 56.216 56.011 0.205 RESID 2 (E): CB 29.538 29.538 28.361 1.177 RESID 2 (E): H 8.824 8.824 8.685 0.139 RESID 3 (E): N 121.813 121.813 120.487 1.326 RESID 3 (E): HA 4.378 4.378 4.138 0.240 RESID 3 (E): C 176.299 176.299 177.399 -1.100 RESID 3 (E): CA 56.292 56.292 56.805 -0.513 RESID 3 (E): CB 29.452 29.452 30.003 -0.551 RESID 3 (E): H 8.546 8.546 7.742 0.804 RESID 4 (G): N 109.619 109.619 110.273 -0.654 RESID 4 (G): C 174.449 174.449 173.995 0.454 RESID 4 (G): CA 45.530 45.530 44.640 0.890 RESID 4 (G): H 8.463 8.463 8.677 -0.214 RESID 5 (G): N 108.241 108.241 108.496 -0.255 RESID 5 (G): C 173.965 173.965 174.206 -0.241 RESID 5 (G): CA 45.452 45.452 44.295 1.157 RESID 5 (G): H 8.220 8.220 7.625 0.595 RESID 6 (D): N 119.184 119.184 122.081 -2.897 RESID 6 (D): HA 4.598 4.598 4.497 0.101 RESID 6 (D): C 175.801 175.801 176.655 -0.854 RESID 6 (D): CA 53.912 53.912 55.519 -1.607 RESID 6 (D): CB 39.335 39.335 41.270 -1.935 RESID 6 (D): H 8.329 8.329 8.740 -0.411 RESID 7 (F): N 119.589 119.589 115.966 3.623 RESID 7 (F): HA 4.480 4.480 4.718 -0.238 RESID 7 (F): C 175.881 175.881 174.166 1.715 RESID 7 (F): CA 58.821 58.821 57.535 1.286 RESID 7 (F): CB 39.082 39.082 39.789 -0.707 RESID 7 (F): H 8.342 8.342 7.684 0.658 RESID 8 (D): N 118.430 118.430 121.346 -2.916 RESID 8 (D): HA 4.456 4.456 3.482 0.974 RESID 8 (D): C 175.642 175.642 175.559 0.083 RESID 8 (D): CA 54.603 54.603 54.059 0.544 RESID 8 (D): CB 38.584 38.584 41.350 -2.766 RESID 8 (D): H 8.223 8.223 7.652 0.571 RESID 9 (N): N 117.097 117.097 120.651 -3.554 RESID 9 (N): HA 4.559 4.559 4.130 0.429 RESID 9 (N): C 175.264 175.264 173.740 1.524 RESID 9 (N): CA 53.844 53.844 54.035 -0.191 RESID 9 (N): CB 38.715 38.715 39.185 -0.470 RESID 9 (N): H 8.069 8.069 8.298 -0.229 RESID 10 (Y): N 119.007 119.007 115.958 3.049 RESID 10 (Y): HA 4.349 4.349 4.536 -0.187 RESID 10 (Y): C 175.387 175.387 175.884 -0.497 RESID 10 (Y): CA 59.194 59.194 59.407 -0.214 RESID 10 (Y): CB 38.828 38.828 39.208 -0.380 RESID 10 (Y): H 7.901 7.901 7.616 0.285 RESID 11 (Y): N 117.992 117.992 118.494 -0.502 RESID 11 (Y): HA 4.443 4.443 4.103 0.340 RESID 11 (Y): C 175.765 175.765 177.230 -1.465 RESID 11 (Y): CA 58.372 58.372 60.370 -1.998 RESID 11 (Y): CB 38.794 38.794 37.626 1.168 RESID 11 (Y): H 7.885 7.885 8.682 -0.797 RESID 12 (G): N 108.601 108.601 109.140 -0.539 RESID 12 (G): C 173.934 173.934 173.780 0.154 RESID 12 (G): CA 45.489 45.489 44.656 0.833 RESID 12 (G): H 7.861 7.861 8.525 -0.664 RESID 13 (A): N 122.926 122.926 123.670 -0.744 RESID 13 (A): HA 4.279 4.279 4.263 0.016 RESID 13 (A): C 177.457 177.457 176.874 0.583 RESID 13 (A): CA 52.782 52.782 51.782 1.000 RESID 13 (A): CB 19.447 19.447 19.320 0.127 RESID 13 (A): H 7.985 7.985 7.234 0.751 RESID 14 (D): N 117.380 117.380 116.237 1.143 RESID 14 (D): HA 4.640 4.640 4.341 0.299 RESID 14 (D): C 175.428 175.428 175.700 -0.272 RESID 14 (D): CA 53.672 53.672 55.914 -2.242 RESID 14 (D): CB 39.365 39.365 39.401 -0.036 RESID 14 (D): H 8.330 8.330 8.406 -0.076 RESID 15 (N): N 118.465 118.465 117.389 1.076 RESID 15 (N): HA 4.639 4.639 4.660 -0.021 RESID 15 (N): C 175.467 175.467 175.006 0.461 RESID 15 (N): CA 53.657 53.657 54.391 -0.734 RESID 15 (N): CB 38.968 38.968 39.013 -0.045 RESID 15 (N): H 8.207 8.207 8.369 -0.162 RESID 16 (Q): N 119.741 119.741 118.106 1.635 RESID 16 (Q): HA 4.315 4.315 4.552 -0.237 RESID 16 (Q): C 176.350 176.350 174.833 1.517 RESID 16 (Q): CA 56.640 56.640 55.380 1.260 RESID 16 (Q): CB 29.096 29.096 28.860 0.236 RESID 16 (Q): H 8.292 8.292 8.178 0.114 RESID 17 (S): N 115.772 115.772 115.744 0.028 RESID 17 (S): HA 4.390 4.390 4.609 -0.219 RESID 17 (S): C 174.799 174.799 173.172 1.627 RESID 17 (S): CA 59.165 59.165 57.175 1.990 RESID 17 (S): CB 63.651 63.651 65.003 -1.352 RESID 17 (S): H 8.224 8.224 7.654 0.570 RESID 18 (E): N 121.211 121.211 121.363 -0.152 RESID 18 (E): HA 4.318 4.318 4.244 0.074 RESID 18 (E): C 176.201 176.201 175.709 0.492 RESID 18 (E): CA 56.725 56.725 57.828 -1.103 RESID 18 (E): CB 28.965 28.965 29.608 -0.643 RESID 18 (E): H 8.285 8.285 8.649 -0.364 RESID 19 (C): N 118.653 118.653 123.022 -4.369 RESID 19 (C): HA 4.423 4.423 4.657 -0.234 RESID 19 (C): C 174.698 174.698 173.587 1.111 RESID 19 (C): CA 59.075 59.075 59.655 -0.580 RESID 19 (C): CB 27.850 27.850 30.220 -2.370 RESID 19 (C): H 8.202 8.202 8.823 -0.621 RESID 20 (E): N 121.851 121.851 118.102 3.749 RESID 20 (E): HA 4.265 4.265 4.629 -0.364 RESID 20 (E): C 176.100 176.100 174.884 1.216 RESID 20 (E): CA 56.822 56.822 56.145 0.677 RESID 20 (E): CB 28.976 28.976 30.193 -1.217 RESID 20 (E): H 8.349 8.349 8.360 -0.011 RESID 21 (Y): N 118.491 118.491 118.668 -0.177 RESID 21 (Y): HA 4.418 4.418 5.211 -0.793 RESID 21 (Y): C 175.881 175.881 175.042 0.839 RESID 21 (Y): CA 58.731 58.731 57.162 1.569 RESID 21 (Y): CB 38.626 38.626 39.098 -0.472 RESID 21 (Y): H 7.974 7.974 8.030 -0.056 RESID 22 (T): N 112.161 112.161 112.958 -0.797 RESID 22 (T): HA 4.105 4.105 4.141 -0.036 RESID 22 (T): C 174.666 174.666 173.979 0.687 RESID 22 (T): CA 63.190 63.190 62.987 0.202 RESID 22 (T): CB 69.306 69.306 69.619 -0.313 RESID 22 (T): H 7.747 7.747 8.230 -0.483 RESID 23 (D): N 120.529 120.529 124.215 -3.686 RESID 23 (D): HA 4.654 4.654 4.608 0.046 RESID 23 (D): C 176.119 176.119 176.046 0.073 RESID 23 (D): CA 53.903 53.903 54.511 -0.608 RESID 23 (D): CB 39.138 39.138 38.657 0.481 RESID 23 (D): H 8.114 8.114 8.846 -0.732 RESID 24 (W): N 121.466 121.466 119.734 1.732 RESID 24 (W): HA 4.476 4.476 4.594 -0.118 RESID 24 (W): C 176.578 176.578 175.133 1.445 RESID 24 (W): CA 58.311 58.311 57.519 0.792 RESID 24 (W): CB 29.186 29.186 29.639 -0.453 RESID 24 (W): H 8.034 8.034 7.617 0.417 RESID 25 (K): N 119.430 119.430 120.667 -1.237 RESID 25 (K): HA 4.045 4.045 3.066 0.979 RESID 25 (K): C 176.798 176.798 174.466 2.332 RESID 25 (K): CA 57.761 57.761 56.685 1.076 RESID 25 (K): CB 32.409 32.409 30.975 1.434 RESID 25 (K): H 7.880 7.880 6.417 1.463 RESID 26 (S): N 113.780 113.780 114.432 -0.652 RESID 26 (S): HA 4.461 4.461 4.743 -0.282 RESID 26 (S): C 174.957 174.957 174.059 0.898 RESID 26 (S): CA 58.760 58.760 57.990 0.770 RESID 26 (S): CB 63.889 63.889 65.114 -1.225 RESID 26 (S): H 7.893 7.893 7.801 0.092 RESID 27 (S): N 116.730 116.730 119.628 -2.898 RESID 27 (S): HA 4.328 4.328 4.760 -0.432 RESID 27 (S): C 175.563 175.563 175.089 0.474 RESID 27 (S): CA 59.856 59.856 60.550 -0.694 RESID 27 (S): CB 63.819 63.819 63.395 0.424 RESID 27 (S): H 8.137 8.137 9.094 -0.957 RESID 28 (G): N 110.734 110.734 105.222 5.512 RESID 28 (G): C 174.314 174.314 173.211 1.103 RESID 28 (G): CA 46.125 46.125 44.826 1.299 RESID 28 (G): H 8.477 8.477 8.031 0.446 RESID 29 (A): N 121.690 121.690 120.687 1.003 RESID 29 (A): HA 4.289 4.289 4.045 0.244 RESID 29 (A): C 177.330 177.330 176.413 0.917 RESID 29 (A): CA 53.174 53.174 52.779 0.395 RESID 29 (A): CB 19.884 19.884 17.493 2.391 RESID 29 (A): H 8.189 8.189 7.910 0.279 RESID 30 (L): N 117.292 117.292 113.004 4.288 RESID 30 (L): HA 4.079 4.079 4.716 -0.637 RESID 30 (L): C 177.377 177.377 177.120 0.257 RESID 30 (L): CA 58.234 58.234 54.870 3.364 RESID 30 (L): CB 42.414 42.414 42.510 -0.096 RESID 30 (L): H 7.873 7.873 8.014 -0.141 RESID 31 (I): N 116.517 116.517 120.850 -4.333 RESID 31 (I): HA 3.883 3.883 4.283 -0.400 RESID 31 (I): CA 66.266 66.266 63.369 2.897 RESID 31 (I): CB 34.756 34.756 35.146 -0.390 RESID 31 (I): H 8.262 8.262 8.152 0.110 RESID 32 (P): HA 4.212 4.212 4.746 -0.534 RESID 32 (P): CA 65.993 65.993 63.191 2.802 RESID 32 (P): CB 30.992 30.992 30.696 0.296 RESID 33 (A): N 118.208 118.208 120.998 -2.790 RESID 33 (A): HA 4.066 4.066 4.402 -0.336 RESID 33 (A): C 178.814 178.814 177.692 1.122 RESID 33 (A): CA 55.689 55.689 53.672 2.018 RESID 33 (A): CB 18.379 18.379 19.776 -1.397 RESID 33 (A): H 7.613 7.613 7.780 -0.167 RESID 34 (I): N 117.730 117.730 115.225 2.505 RESID 34 (I): HA 3.665 3.665 4.342 -0.677 RESID 34 (I): C 177.826 177.826 177.036 0.790 RESID 34 (I): CA 65.154 65.154 62.569 2.585 RESID 34 (I): CB 37.283 37.283 38.638 -1.355 RESID 34 (I): H 8.259 8.259 7.353 0.906 RESID 35 (Y): N 118.693 118.693 122.146 -3.453 RESID 35 (Y): HA 4.093 4.093 4.212 -0.119 RESID 35 (Y): C 177.885 177.885 175.965 1.920 RESID 35 (Y): CA 61.638 61.638 61.334 0.305 RESID 35 (Y): CB 37.924 37.924 38.232 -0.308 RESID 35 (Y): H 8.347 8.347 7.924 0.423 RESID 36 (M): N 117.356 117.356 118.439 -1.083 RESID 36 (M): HA 4.220 4.220 3.969 0.251 RESID 36 (M): C 177.903 177.903 177.439 0.464 RESID 36 (M): CA 58.653 58.653 57.638 1.015 RESID 36 (M): CB 32.172 32.172 32.751 -0.579 RESID 36 (M): H 8.252 8.252 7.854 0.398 RESID 37 (L): N 119.978 119.978 121.338 -1.360 RESID 37 (L): HA 4.028 4.028 3.926 0.102 RESID 37 (L): C 178.393 178.393 179.301 -0.908 RESID 37 (L): CA 58.642 58.642 57.578 1.064 RESID 37 (L): CB 41.989 41.989 41.429 0.560 RESID 37 (L): H 8.301 8.301 7.969 0.332 RESID 38 (V): N 117.991 117.991 118.158 -0.167 RESID 38 (V): HA 3.502 3.502 3.593 -0.091 RESID 38 (V): C 177.962 177.962 177.579 0.383 RESID 38 (V): CA 67.155 67.155 65.969 1.186 RESID 38 (V): CB 31.415 31.415 31.015 0.400 RESID 38 (V): H 8.414 8.414 8.211 0.203 RESID 39 (F): N 119.830 119.830 119.053 0.777 RESID 39 (F): HA 4.178 4.178 4.173 0.005 RESID 39 (F): C 178.233 178.233 176.363 1.870 RESID 39 (F): CA 61.503 61.503 62.008 -0.505 RESID 39 (F): CB 39.058 39.058 39.382 -0.324 RESID 39 (F): H 8.337 8.337 8.063 0.274 RESID 40 (L): N 119.985 119.985 115.396 4.589 RESID 40 (L): HA 3.966 3.966 4.476 -0.510 RESID 40 (L): C 179.279 179.279 176.531 2.748 RESID 40 (L): CA 57.872 57.872 54.823 3.049 RESID 40 (L): CB 42.387 42.387 41.400 0.987 RESID 40 (L): H 8.603 8.603 7.735 0.868 RESID 41 (L): N 118.649 118.649 118.165 0.484 RESID 41 (L): HA 4.044 4.044 4.506 -0.462 RESID 41 (L): C 178.670 178.670 176.837 1.833 RESID 41 (L): CA 57.683 57.683 54.991 2.692 RESID 41 (L): CB 41.931 41.931 44.343 -2.412 RESID 41 (L): H 8.486 8.486 7.295 1.191 RESID 42 (G): N 105.262 105.262 106.253 -0.991 RESID 42 (G): C 174.814 174.814 174.085 0.729 RESID 42 (G): CA 46.405 46.405 45.957 0.448 RESID 42 (G): H 8.289 8.289 8.114 0.175 RESID 43 (T): N 111.955 111.955 114.270 -2.315 RESID 43 (T): HA 4.243 4.243 4.255 -0.012 RESID 43 (T): C 175.888 175.888 175.883 0.005 RESID 43 (T): CA 63.505 63.505 63.506 -0.001 RESID 43 (T): CB 69.598 69.598 69.097 0.501 RESID 43 (T): H 7.891 7.891 7.447 0.444 RESID 44 (T): N 111.997 111.997 118.850 -6.853 RESID 44 (T): HA 4.320 4.320 4.061 0.259 RESID 44 (T): C 175.543 175.543 176.127 -0.584 RESID 44 (T): CA 63.009 63.009 65.860 -2.851 RESID 44 (T): CB 69.881 69.881 69.096 0.785 RESID 44 (T): H 7.740 7.740 7.825 -0.085 RESID 45 (G): N 109.564 109.564 109.386 0.178 RESID 45 (G): C 174.928 174.928 174.567 0.361 RESID 45 (G): CA 46.420 46.420 45.263 1.157 RESID 45 (G): H 8.243 8.243 8.471 -0.228 RESID 46 (N): N 117.851 117.851 117.427 0.424 RESID 46 (N): HA 4.717 4.717 4.475 0.242 RESID 46 (N): C 176.127 176.127 175.028 1.099 RESID 46 (N): CA 54.614 54.614 53.691 0.923 RESID 46 (N): CB 39.311 39.311 38.562 0.749 RESID 46 (N): H 8.170 8.170 7.914 0.256 RESID 47 (G): N 108.287 108.287 108.553 -0.266 RESID 47 (G): C 174.612 174.612 174.737 -0.125 RESID 47 (G): CA 47.241 47.241 44.904 2.337 RESID 47 (G): H 8.663 8.663 8.417 0.246 RESID 48 (L): N 120.479 120.479 121.130 -0.651 RESID 48 (L): HA 4.268 4.268 4.688 -0.420 RESID 48 (L): C 179.407 179.407 177.448 1.959 RESID 48 (L): CA 57.592 57.592 56.602 0.990 RESID 48 (L): CB 41.738 41.738 41.550 0.188 RESID 48 (L): H 8.149 8.149 8.084 0.065 RESID 49 (V): N 119.968 119.968 115.018 4.950 RESID 49 (V): HA 3.816 3.816 4.239 -0.423 RESID 49 (V): C 177.444 177.444 176.175 1.269 RESID 49 (V): CA 65.943 65.943 63.155 2.788 RESID 49 (V): CB 31.678 31.678 31.193 0.485 RESID 49 (V): H 7.969 7.969 8.002 -0.033 RESID 50 (L): N 119.329 119.329 115.174 4.155 RESID 50 (L): HA 4.012 4.012 4.858 -0.846 RESID 50 (L): C 178.085 178.085 176.585 1.500 RESID 50 (L): CA 57.917 57.917 55.155 2.762 RESID 50 (L): CB 41.706 41.706 42.965 -1.259 RESID 50 (L): H 7.814 7.814 7.325 0.489 RESID 51 (W): N 118.186 118.186 122.786 -4.600 RESID 51 (W): HA 4.489 4.489 4.627 -0.138 RESID 51 (W): C 177.377 177.377 178.389 -1.012 RESID 51 (W): CA 60.058 60.058 60.019 0.039 RESID 51 (W): CB 29.781 29.781 30.188 -0.407 RESID 51 (W): H 8.125 8.125 7.838 0.287 RESID 52 (T): N 113.180 113.180 114.781 -1.601 RESID 52 (T): HA 3.787 3.787 2.840 0.947 RESID 52 (T): C 176.309 176.309 176.212 0.097 RESID 52 (T): CA 66.473 66.473 65.022 1.451 RESID 52 (T): CB 68.865 68.865 67.725 1.140 RESID 52 (T): H 8.079 8.079 8.274 -0.195 RESID 53 (V): N 119.953 119.953 120.246 -0.293 RESID 53 (V): HA 3.648 3.648 3.652 -0.004 RESID 53 (V): C 177.252 177.252 176.889 0.363 RESID 53 (V): CA 66.086 66.086 65.040 1.046 RESID 53 (V): CB 31.704 31.704 31.277 0.427 RESID 53 (V): H 7.913 7.913 7.909 0.004 RESID 54 (F): N 118.204 118.204 118.752 -0.548 RESID 54 (F): HA 4.247 4.247 4.394 -0.147 RESID 54 (F): C 177.144 177.144 176.075 1.069 RESID 54 (F): CA 60.454 60.454 58.934 1.520 RESID 54 (F): CB 39.116 39.116 38.816 0.300 RESID 54 (F): H 8.030 8.030 8.138 -0.108 RESID 55 (R): N 117.725 117.725 117.957 -0.232 RESID 55 (R): HA 3.884 3.884 4.507 -0.623 RESID 55 (R): C 177.443 177.443 176.758 0.685 RESID 55 (R): CA 57.554 57.554 56.849 0.706 RESID 55 (R): CB 29.807 29.807 32.358 -2.551 RESID 55 (R): H 8.034 8.034 7.948 0.086 RESID 56 (K): N 118.622 118.622 119.113 -0.491 RESID 56 (K): HA 4.164 4.164 4.405 -0.241 RESID 56 (K): C 177.418 177.418 177.229 0.189 RESID 56 (K): CA 57.517 57.517 56.225 1.292 RESID 56 (K): CB 32.808 32.808 32.348 0.460 RESID 56 (K): H 7.804 7.804 7.696 0.108 RESID 57 (K): N 118.937 118.937 121.388 -2.451 RESID 57 (K): HA 4.258 4.258 3.938 0.320 RESID 57 (K): C 177.029 177.029 176.796 0.233 RESID 57 (K): CA 56.610 56.610 57.051 -0.441 RESID 57 (K): CB 32.878 32.878 32.224 0.654 RESID 57 (K): H 7.974 7.974 7.586 0.388 RESID 58 (G): N 107.785 107.785 106.980 0.805 RESID 58 (G): C 173.543 173.543 173.897 -0.354 RESID 58 (G): CA 45.473 45.473 45.008 0.465 RESID 58 (G): H 8.136 8.136 8.353 -0.217 RESID 59 (H): N 117.024 117.024 114.938 2.086 RESID 59 (H): HA 4.622 4.622 4.127 0.495 RESID 59 (H): C 174.183 174.183 174.093 0.090 RESID 59 (H): CA 55.281 55.281 55.560 -0.279 RESID 59 (H): CB 29.081 29.081 29.073 0.008 RESID 59 (H): H 8.163 8.163 7.987 0.176 RESID 60 (H): N 118.841 118.841 121.319 -2.478 RESID 60 (H): HA 4.630 4.630 4.439 0.191 RESID 60 (H): C 174.157 174.157 175.148 -0.991 RESID 60 (H): CA 55.340 55.340 57.096 -1.756 RESID 60 (H): CB 29.104 29.104 29.713 -0.609 RESID 60 (H): H 8.507 8.507 8.428 0.079 RESID 61 (H): N 119.636 119.636 125.615 -5.979 RESID 61 (H): HA 4.654 4.654 4.496 0.158 RESID 61 (H): C 174.095 174.095 175.401 -1.306 RESID 61 (H): CA 55.329 55.329 56.159 -0.830 RESID 61 (H): CB 29.234 29.234 29.485 -0.251 RESID 61 (H): H 8.613 8.613 8.559 0.054 RESID 62 (H): N 120.286 120.286 124.328 -4.042 RESID 62 (H): HA 4.660 4.660 4.404 0.256 RESID 62 (H): C 173.928 173.928 174.013 -0.085 RESID 62 (H): CA 55.356 55.356 55.377 -0.021 RESID 62 (H): CB 29.329 29.329 30.927 -1.598 RESID 62 (H): H 8.680 8.680 8.964 -0.284 RESID 63 (H): N 120.408 120.408 121.121 -0.713 RESID 63 (H): HA 4.649 4.649 4.253 0.396 RESID 63 (H): C 173.437 173.437 173.850 -0.413 RESID 63 (H): CA 55.564 55.564 55.494 0.070 RESID 63 (H): CB 29.483 29.483 29.470 0.013 RESID 63 (H): H 8.541 8.541 8.622 -0.081 N HA C CA CB H RESID 3 (E): 1.326 0.240 -1.100 -0.513 -0.551 0.804 RESID 4 (G): -0.654 ----- 0.454 0.890 ----- -0.214 RESID 5 (G): -0.255 ----- -0.241 1.157 ----- 0.595 RESID 6 (D): -2.897 0.101 -0.854 -1.607 -1.935 -0.411 RESID 7 (F): 3.623 -0.238 1.715 1.286 -0.707 0.658 RESID 8 (D): -2.916 0.974 0.083 0.544 -2.766 0.571 RESID 9 (N): -3.554 0.429 1.524 -0.191 -0.470 -0.229 RESID 10 (Y): 3.049 -0.187 -0.497 -0.214 -0.380 0.285 RESID 11 (Y): -0.502 0.340 -1.465 -1.998 1.168 -0.797 RESID 12 (G): -0.539 ----- 0.154 0.833 ----- -0.664 RESID 13 (A): -0.744 0.016 0.583 1.000 0.127 0.751 RESID 14 (D): 1.143 0.299 -0.272 -2.242 -0.036 -0.076 RESID 15 (N): 1.076 -0.021 0.461 -0.734 -0.045 -0.162 RESID 16 (Q): 1.635 -0.237 1.517 1.260 0.236 0.114 RESID 17 (S): 0.028 -0.219 1.627 1.990 -1.352 0.570 RESID 18 (E): -0.152 0.074 0.492 -1.103 -0.643 -0.364 RESID 19 (C): -4.369 -0.234 1.111 -0.580 -2.370 -0.621 RESID 20 (E): 3.749 -0.364 1.216 0.677 -1.217 -0.011 RESID 21 (Y): -0.177 -0.793 0.839 1.569 -0.472 -0.056 RESID 22 (T): -0.797 -0.036 0.687 0.202 -0.313 -0.483 RESID 23 (D): -3.686 0.046 0.073 -0.608 0.481 -0.732 RESID 24 (W): 1.732 -0.118 1.445 0.792 -0.453 0.417 RESID 25 (K): -1.237 0.979 2.332 1.076 1.434 1.463 RESID 26 (S): -0.652 -0.282 0.898 0.770 -1.225 0.092 RESID 27 (S): -2.898 -0.432 0.474 -0.694 0.424 -0.957 RESID 28 (G): 5.512 ----- 1.103 1.299 ----- 0.446 RESID 29 (A): 1.003 0.244 0.917 0.395 2.391 0.279 RESID 30 (L): 4.288 -0.637 0.257 3.364 -0.096 -0.141 RESID 31 (I): -4.333 -0.400 ----- 2.897 -0.390 0.110 RESID 32 (P): ----- -0.534 ----- 2.802 0.296 ----- RESID 33 (A): -2.790 -0.336 1.122 2.018 -1.397 -0.167 RESID 34 (I): 2.505 -0.677 0.790 2.585 -1.355 0.906 RESID 35 (Y): -3.453 -0.119 1.920 0.305 -0.308 0.423 RESID 36 (M): -1.083 0.251 0.464 1.015 -0.579 0.398 RESID 37 (L): -1.360 0.102 -0.908 1.064 0.560 0.332 RESID 38 (V): -0.167 -0.091 0.383 1.186 0.400 0.203 RESID 39 (F): 0.777 0.005 1.870 -0.505 -0.324 0.274 RESID 40 (L): 4.589 -0.510 2.748 3.049 0.987 0.868 RESID 41 (L): 0.484 -0.462 1.833 2.692 -2.412 1.191 RESID 42 (G): -0.991 ----- 0.729 0.448 ----- 0.175 RESID 43 (T): -2.315 -0.012 0.005 -0.001 0.501 0.444 RESID 44 (T): -6.853 0.259 -0.584 -2.851 0.785 -0.085 RESID 45 (G): 0.178 ----- 0.361 1.157 ----- -0.228 RESID 46 (N): 0.424 0.242 1.099 0.923 0.749 0.256 RESID 47 (G): -0.266 ----- -0.125 2.337 ----- 0.246 RESID 48 (L): -0.651 -0.420 1.959 0.990 0.188 0.065 RESID 49 (V): 4.950 -0.423 1.269 2.788 0.485 -0.033 RESID 50 (L): 4.155 -0.846 1.500 2.762 -1.259 0.489 RESID 51 (W): -4.600 -0.138 -1.012 0.039 -0.407 0.287 RESID 52 (T): -1.601 0.947 0.097 1.451 1.140 -0.195 RESID 53 (V): -0.293 -0.004 0.363 1.046 0.427 0.004 RESID 54 (F): -0.548 -0.147 1.069 1.520 0.300 -0.108 RESID 55 (R): -0.232 -0.623 0.685 0.706 -2.551 0.086 RESID 56 (K): -0.491 -0.241 0.189 1.292 0.460 0.108 RESID 57 (K): -2.451 0.320 0.233 -0.441 0.654 0.388 RESID 58 (G): 0.805 ----- -0.354 0.465 ----- -0.217 RESID 59 (H): 2.086 0.495 0.090 -0.279 0.008 0.176 RESID 60 (H): -2.478 0.191 -0.991 -1.756 -0.609 0.079 RESID 61 (H): -5.979 0.158 -1.306 -0.830 -0.251 0.054 RESID 62 (H): -4.042 0.256 -0.085 -0.021 -1.598 -0.284 RESID 63 (H): -0.713 0.396 -0.413 0.070 0.013 -0.081 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 61 Average Difference: 0.388 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 67 Average Difference: 0.028 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 60 Average Difference: -0.503 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 62 Average Difference: -0.641 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 54 Average Difference: 0.242 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 61 Average Difference: -0.122 +/- 0.462 ppm