For BMRB entry 19155: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 122.104 -2.143 RESID 2 (D): HA 4.440 4.440 4.270 0.170 RESID 2 (D): C 178.594 178.594 177.584 1.010 RESID 2 (D): CA 57.997 57.997 57.715 0.282 RESID 2 (D): CB 40.098 40.098 40.736 -0.638 RESID 2 (D): H 8.260 8.260 8.805 -0.545 RESID 3 (S): N 115.401 115.401 112.266 3.135 RESID 3 (S): HA 4.358 4.358 4.234 0.124 RESID 3 (S): C 177.657 177.657 176.457 1.200 RESID 3 (S): CA 60.656 60.656 60.531 0.125 RESID 3 (S): CB 62.319 62.319 62.896 -0.577 RESID 3 (S): H 8.112 8.112 8.289 -0.177 RESID 4 (E): N 122.287 122.287 123.450 -1.163 RESID 4 (E): HA 4.045 4.045 4.146 -0.101 RESID 4 (E): C 180.035 180.035 178.541 1.494 RESID 4 (E): CA 59.072 59.072 58.479 0.593 RESID 4 (E): CB 28.538 28.538 29.877 -1.339 RESID 4 (E): H 8.472 8.472 7.617 0.855 RESID 5 (R): N 121.026 121.026 118.742 2.284 RESID 5 (R): HA 3.894 3.894 4.060 -0.166 RESID 5 (R): C 178.298 178.298 178.472 -0.174 RESID 5 (R): CA 60.564 60.564 58.900 1.664 RESID 5 (R): CB 30.681 30.681 29.121 1.560 RESID 5 (R): H 8.771 8.771 8.612 0.159 RESID 6 (D): N 119.775 119.775 120.039 -0.264 RESID 6 (D): HA 4.455 4.455 4.480 -0.025 RESID 6 (D): C 178.676 178.676 178.326 0.350 RESID 6 (D): CA 57.956 57.956 57.222 0.734 RESID 6 (D): CB 40.774 40.774 40.640 0.134 RESID 6 (D): H 7.889 7.889 7.994 -0.105 RESID 7 (K): N 119.937 119.937 119.972 -0.035 RESID 7 (K): HA 4.014 4.014 4.040 -0.026 RESID 7 (K): C 178.977 178.977 178.703 0.274 RESID 7 (K): CA 59.793 59.793 59.245 0.548 RESID 7 (K): CB 32.850 32.850 32.307 0.543 RESID 7 (K): H 7.950 7.950 7.650 0.300 RESID 8 (A): N 122.436 122.436 121.676 0.760 RESID 8 (A): HA 4.478 4.478 4.073 0.405 RESID 8 (A): C 178.764 178.764 179.461 -0.697 RESID 8 (A): CA 55.168 55.168 55.182 -0.014 RESID 8 (A): CB 19.502 19.502 18.396 1.106 RESID 8 (A): H 7.976 7.976 8.089 -0.113 RESID 9 (R): N 118.059 118.059 116.405 1.654 RESID 9 (R): HA 3.801 3.801 4.025 -0.224 RESID 9 (R): C 177.874 177.874 178.421 -0.547 RESID 9 (R): CA 59.794 59.794 58.957 0.837 RESID 9 (R): CB 29.989 29.989 29.800 0.189 RESID 9 (R): H 8.489 8.489 8.124 0.365 RESID 10 (K): N 118.064 118.064 119.906 -1.842 RESID 10 (K): HA 4.138 4.138 4.106 0.032 RESID 10 (K): C 178.619 178.619 179.105 -0.486 RESID 10 (K): CA 59.421 59.421 58.741 0.680 RESID 10 (K): CB 32.467 32.467 31.753 0.714 RESID 10 (K): H 7.833 7.833 8.381 -0.548 RESID 11 (E): N 118.845 118.845 119.415 -0.570 RESID 11 (E): HA 4.107 4.107 4.094 0.013 RESID 11 (E): C 180.137 180.137 179.109 1.028 RESID 11 (E): CA 59.803 59.803 59.402 0.401 RESID 11 (E): CB 29.248 29.248 29.444 -0.196 RESID 11 (E): H 7.991 7.991 8.353 -0.362 RESID 12 (V): N 120.562 120.562 115.627 4.935 RESID 12 (V): HA 3.851 3.851 3.920 -0.069 RESID 12 (V): C 178.182 178.182 177.791 0.391 RESID 12 (V): CA 66.625 66.625 65.511 1.114 RESID 12 (V): CB 31.784 31.784 31.527 0.257 RESID 12 (V): H 8.173 8.173 7.353 0.820 RESID 13 (E): N 117.912 117.912 121.380 -3.468 RESID 13 (E): HA 3.841 3.841 3.953 -0.112 RESID 13 (E): C 179.959 179.959 178.810 1.149 RESID 13 (E): CA 60.498 60.498 60.321 0.177 RESID 13 (E): CB 30.014 30.014 29.428 0.586 RESID 13 (E): H 8.624 8.624 8.652 -0.028 RESID 14 (E): N 117.909 117.909 118.686 -0.777 RESID 14 (E): HA 4.025 4.025 4.067 -0.042 RESID 14 (E): C 179.020 179.020 178.853 0.167 RESID 14 (E): CA 59.442 59.442 59.061 0.381 RESID 14 (E): CB 29.257 29.257 29.152 0.105 RESID 14 (E): H 8.904 8.904 8.350 0.554 RESID 15 (Y): N 122.592 122.592 121.390 1.202 RESID 15 (Y): HA 4.359 4.359 4.151 0.208 RESID 15 (Y): C 177.581 177.581 177.753 -0.172 RESID 15 (Y): CA 62.430 62.430 61.911 0.519 RESID 15 (Y): CB 38.541 38.541 38.635 -0.094 RESID 15 (Y): H 8.170 8.170 7.689 0.481 RESID 16 (V): N 116.497 116.497 119.410 -2.913 RESID 16 (V): HA 3.386 3.386 3.511 -0.125 RESID 16 (V): C 177.221 177.221 177.653 -0.432 RESID 16 (V): CA 68.053 68.053 67.208 0.845 RESID 16 (V): CB 31.427 31.427 31.606 -0.179 RESID 16 (V): H 7.953 7.953 8.296 -0.343 RESID 17 (K): N 118.530 118.530 118.673 -0.143 RESID 17 (K): HA 3.922 3.922 3.991 -0.069 RESID 17 (K): C 179.742 179.742 178.855 0.887 RESID 17 (K): CA 60.145 60.145 59.559 0.586 RESID 17 (K): CB 32.827 32.827 31.843 0.984 RESID 17 (K): H 8.274 8.274 7.916 0.358 RESID 18 (K): N 121.031 121.031 120.711 0.320 RESID 18 (K): HA 4.018 4.018 4.081 -0.063 RESID 18 (K): C 178.962 178.962 178.610 0.352 RESID 18 (K): CA 59.085 59.085 59.492 -0.407 RESID 18 (K): CB 32.132 32.132 32.565 -0.433 RESID 18 (K): H 7.946 7.946 8.058 -0.112 RESID 19 (I): N 120.718 120.718 119.871 0.847 RESID 19 (I): HA 3.727 3.727 3.719 0.008 RESID 19 (I): C 172.120 172.120 178.033 -5.913 RESID 19 (I): CA 62.128 62.128 64.716 -2.588 RESID 19 (I): CB 35.988 35.988 37.964 -1.976 RESID 19 (I): H 7.796 7.796 8.074 -0.278 RESID 20 (V): N 124.792 124.792 121.536 3.256 RESID 20 (V): HA 3.312 3.312 3.497 -0.185 RESID 20 (V): C 177.873 177.873 178.024 -0.151 RESID 20 (V): CA 67.738 67.738 67.277 0.461 RESID 20 (V): CB 31.772 31.772 31.457 0.315 RESID 20 (V): H 9.190 9.190 8.734 0.456 RESID 21 (G): N 106.034 106.034 106.869 -0.835 RESID 21 (G): C 177.470 177.470 176.255 1.215 RESID 21 (G): CA 47.226 47.226 47.322 -0.096 RESID 21 (G): H 8.117 8.117 8.247 -0.130 RESID 22 (E): N 122.282 122.282 121.292 0.990 RESID 22 (E): HA 4.104 4.104 4.102 0.002 RESID 22 (E): C 178.827 178.827 178.799 0.028 RESID 22 (E): CA 59.016 59.016 59.033 -0.017 RESID 22 (E): CB 29.619 29.619 29.160 0.459 RESID 22 (E): H 8.197 8.197 8.267 -0.070 RESID 23 (S): N 116.812 116.812 116.991 -0.179 RESID 23 (S): HA 4.201 4.201 4.082 0.119 RESID 23 (S): C 177.084 177.084 176.786 0.298 RESID 23 (S): CA 61.998 61.998 61.728 0.270 RESID 23 (S): CB 62.105 62.105 62.905 -0.800 RESID 23 (S): H 8.285 8.285 8.393 -0.108 RESID 24 (Y): N 120.879 120.879 120.422 0.457 RESID 24 (Y): HA 4.396 4.396 4.259 0.137 RESID 24 (Y): C 178.846 178.846 176.746 2.100 RESID 24 (Y): CA 61.189 61.189 61.208 -0.019 RESID 24 (Y): CB 37.866 37.866 38.331 -0.466 RESID 24 (Y): H 8.254 8.254 8.179 0.075 RESID 25 (A): N 122.124 122.124 119.543 2.581 RESID 25 (A): HA 4.251 4.251 4.149 0.102 RESID 25 (A): C 178.999 178.999 178.513 0.486 RESID 25 (A): CA 54.608 54.608 53.975 0.633 RESID 25 (A): CB 18.108 18.108 19.107 -0.999 RESID 25 (A): H 8.018 8.018 8.092 -0.074 RESID 26 (K): N 115.251 115.251 116.824 -1.573 RESID 26 (K): HA 4.459 4.459 4.378 0.081 RESID 26 (K): C 176.598 176.598 177.262 -0.664 RESID 26 (K): CA 56.209 56.209 56.382 -0.173 RESID 26 (K): CB 33.191 33.191 33.210 -0.019 RESID 26 (K): H 7.533 7.533 8.086 -0.553 RESID 27 (S): N 115.400 115.400 117.378 -1.978 RESID 27 (S): HA 4.332 4.332 4.451 -0.119 RESID 27 (S): C 174.768 174.768 173.509 1.259 RESID 27 (S): CA 58.808 58.808 59.957 -1.149 RESID 27 (S): CB 63.397 63.397 64.010 -0.613 RESID 27 (S): H 7.570 7.570 7.861 -0.291 RESID 28 (T): N 114.468 114.468 112.693 1.775 RESID 28 (T): HA 4.649 4.649 4.646 0.003 RESID 28 (T): CA 60.242 60.242 60.080 0.162 RESID 28 (T): CB 71.544 71.544 71.188 0.356 RESID 28 (T): H 7.725 7.725 8.203 -0.478 RESID 29 (K): HA 4.300 4.300 3.992 0.308 RESID 29 (K): CA 57.974 57.974 59.400 -1.425 RESID 29 (K): CB 32.820 32.820 31.779 1.041 RESID 30 (K): HA 4.154 4.154 4.093 0.061 RESID 30 (K): CA 58.725 58.725 58.375 0.350 RESID 31 (R): HA 4.533 4.533 4.422 0.111 RESID 31 (R): CA 56.137 56.137 54.849 1.288 RESID 31 (R): CB 31.003 31.003 29.352 1.651 RESID 32 (H): HA 4.570 4.570 4.373 0.197 RESID 32 (H): C 176.136 176.136 176.485 -0.349 RESID 32 (H): CA 58.689 58.689 59.179 -0.490 RESID 32 (H): CB 30.731 30.731 29.472 1.259 RESID 33 (T): N 111.162 111.162 116.176 -5.014 RESID 33 (T): HA 3.976 3.976 3.800 0.176 RESID 33 (T): C 176.807 176.807 176.572 0.235 RESID 33 (T): CA 65.194 65.194 66.403 -1.209 RESID 33 (T): CB 68.428 68.428 68.534 -0.105 RESID 33 (T): H 8.355 8.355 8.181 0.174 RESID 34 (I): N 123.220 123.220 120.924 2.296 RESID 34 (I): HA 4.047 4.047 3.837 0.210 RESID 34 (I): C 176.944 176.944 177.595 -0.651 RESID 34 (I): CA 63.746 63.746 62.859 0.887 RESID 34 (I): CB 37.905 37.905 36.562 1.343 RESID 34 (I): H 7.824 7.824 7.880 -0.056 RESID 35 (T): N 118.694 118.694 118.439 0.255 RESID 35 (T): HA 4.103 4.103 3.800 0.303 RESID 35 (T): C 175.385 175.385 176.780 -1.395 RESID 35 (T): CA 63.339 63.339 67.013 -3.674 RESID 35 (T): CB 68.428 68.428 68.169 0.259 RESID 35 (T): H 8.053 8.053 7.465 0.588 RESID 36 (V): N 120.252 120.252 120.729 -0.477 RESID 36 (V): HA 3.494 3.494 3.432 0.062 RESID 36 (V): C 177.667 177.667 177.162 0.505 RESID 36 (V): CA 66.312 66.312 66.374 -0.062 RESID 36 (V): CB 31.787 31.787 31.035 0.752 RESID 36 (V): H 8.148 8.148 8.003 0.145 RESID 37 (A): N 121.815 121.815 122.995 -1.180 RESID 37 (A): HA 4.168 4.168 3.905 0.263 RESID 37 (A): C 180.404 180.404 179.227 1.177 RESID 37 (A): CA 55.062 55.062 55.098 -0.036 RESID 37 (A): CB 18.114 18.114 18.062 0.052 RESID 37 (A): H 7.526 7.526 7.708 -0.182 RESID 38 (L): N 122.124 122.124 119.089 3.035 RESID 38 (L): HA 3.574 3.574 3.597 -0.023 RESID 38 (L): C 177.815 177.815 178.486 -0.671 RESID 38 (L): CA 57.671 57.671 57.232 0.439 RESID 38 (L): CB 40.383 40.383 41.559 -1.176 RESID 38 (L): H 7.987 7.987 7.727 0.260 RESID 39 (V): N 119.627 119.627 119.860 -0.233 RESID 39 (V): HA 3.295 3.295 3.470 -0.175 RESID 39 (V): C 178.084 178.084 177.880 0.204 RESID 39 (V): CA 67.710 67.710 66.845 0.865 RESID 39 (V): CB 31.393 31.393 30.733 0.660 RESID 39 (V): H 8.410 8.410 8.261 0.149 RESID 40 (N): N 117.904 117.904 117.867 0.037 RESID 40 (N): HA 4.528 4.528 4.401 0.127 RESID 40 (N): C 177.814 177.814 178.271 -0.457 RESID 40 (N): CA 56.214 56.214 56.041 0.173 RESID 40 (N): CB 37.990 37.990 37.895 0.095 RESID 40 (N): H 8.211 8.211 8.460 -0.249 RESID 41 (E): N 122.117 122.117 121.322 0.795 RESID 41 (E): HA 4.330 4.330 4.228 0.102 RESID 41 (E): C 179.186 179.186 178.792 0.394 RESID 41 (E): CA 59.444 59.444 58.786 0.658 RESID 41 (E): CB 28.935 28.935 29.655 -0.720 RESID 41 (E): H 7.895 7.895 7.748 0.147 RESID 42 (L): N 118.997 118.997 119.883 -0.886 RESID 42 (L): HA 4.036 4.036 3.860 0.176 RESID 42 (L): C 179.072 179.072 178.915 0.157 RESID 42 (L): CA 58.028 58.028 58.424 -0.396 RESID 42 (L): CB 41.053 41.053 41.563 -0.510 RESID 42 (L): H 8.915 8.915 8.699 0.216 RESID 43 (N): N 117.439 117.439 116.922 0.517 RESID 43 (N): HA 4.560 4.560 4.465 0.095 RESID 43 (N): C 177.692 177.692 177.509 0.183 RESID 43 (N): CA 56.224 56.224 56.136 0.088 RESID 43 (N): CB 38.241 38.241 37.765 0.476 RESID 43 (N): H 8.436 8.436 8.612 -0.176 RESID 44 (N): N 121.188 121.188 120.185 1.003 RESID 44 (N): HA 4.647 4.647 4.582 0.065 RESID 44 (N): C 178.704 178.704 177.517 1.187 RESID 44 (N): CA 56.233 56.233 56.087 0.145 RESID 44 (N): CB 37.466 37.466 38.541 -1.075 RESID 44 (N): H 8.079 8.079 7.779 0.300 RESID 45 (I): N 124.315 124.315 120.953 3.362 RESID 45 (I): HA 3.985 3.985 3.767 0.218 RESID 45 (I): C 177.925 177.925 177.659 0.266 RESID 45 (I): CA 65.578 65.578 65.579 -0.001 RESID 45 (I): CB 38.903 38.903 37.680 1.223 RESID 45 (I): H 8.533 8.533 8.091 0.442 RESID 46 (K): N 119.624 119.624 120.087 -0.463 RESID 46 (K): HA 3.743 3.743 3.904 -0.161 RESID 46 (K): C 177.699 177.699 178.985 -1.286 RESID 46 (K): CA 60.161 60.161 60.386 -0.225 RESID 46 (K): CB 31.420 31.420 32.310 -0.890 RESID 46 (K): H 8.660 8.660 8.308 0.352 RESID 47 (N): N 116.034 116.034 118.198 -2.164 RESID 47 (N): HA 4.468 4.468 4.447 0.021 RESID 47 (N): C 177.768 177.768 177.177 0.591 RESID 47 (N): CA 56.538 56.538 56.326 0.212 RESID 47 (N): CB 37.882 37.882 38.282 -0.400 RESID 47 (N): H 8.344 8.344 8.314 0.030 RESID 48 (E): N 121.665 121.665 120.770 0.895 RESID 48 (E): HA 4.044 4.044 3.931 0.113 RESID 48 (E): C 179.915 179.915 179.020 0.895 RESID 48 (E): CA 59.444 59.444 59.690 -0.246 RESID 48 (E): CB 29.230 29.230 29.725 -0.495 RESID 48 (E): H 8.301 8.301 8.307 -0.006 RESID 49 (Y): N 117.600 117.600 118.634 -1.034 RESID 49 (Y): HA 3.992 3.992 4.330 -0.338 RESID 49 (Y): C 178.275 178.275 178.282 -0.007 RESID 49 (Y): CA 64.508 64.508 61.518 2.990 RESID 49 (Y): CB 37.881 37.881 38.467 -0.586 RESID 49 (Y): H 8.581 8.581 8.462 0.119 RESID 50 (L): N 122.126 122.126 120.983 1.143 RESID 50 (L): HA 4.181 4.181 3.798 0.383 RESID 50 (L): C 180.089 180.089 178.776 1.313 RESID 50 (L): CA 59.061 59.061 58.723 0.338 RESID 50 (L): CB 40.096 40.096 41.585 -1.489 RESID 50 (L): H 9.207 9.207 8.699 0.508 RESID 51 (N): N 117.124 117.124 116.645 0.479 RESID 51 (N): HA 4.535 4.535 4.386 0.149 RESID 51 (N): C 177.522 177.522 177.517 0.005 RESID 51 (N): CA 56.240 56.240 56.405 -0.165 RESID 51 (N): CB 37.898 37.898 38.640 -0.742 RESID 51 (N): H 7.634 7.634 8.075 -0.441 RESID 52 (K): N 119.154 119.154 119.202 -0.048 RESID 52 (K): HA 4.037 4.037 3.951 0.086 RESID 52 (K): C 179.905 179.905 178.248 1.657 RESID 52 (K): CA 59.803 59.803 59.217 0.586 RESID 52 (K): CB 33.215 33.215 32.281 0.934 RESID 52 (K): H 7.663 7.663 7.859 -0.196 RESID 53 (I): N 121.662 121.662 118.237 3.425 RESID 53 (I): HA 3.532 3.532 3.813 -0.281 RESID 53 (I): C 178.489 178.489 177.926 0.563 RESID 53 (I): CA 65.906 65.906 64.575 1.331 RESID 53 (I): CB 38.249 38.249 38.619 -0.370 RESID 53 (I): H 8.493 8.493 7.983 0.510 RESID 54 (V): N 119.477 119.477 119.322 0.155 RESID 54 (V): HA 3.647 3.647 3.855 -0.208 RESID 54 (V): C 176.683 176.683 176.225 0.458 RESID 54 (V): CA 66.643 66.643 64.513 2.130 RESID 54 (V): CB 31.448 31.448 32.175 -0.727 RESID 54 (V): H 7.598 7.598 8.318 -0.720 RESID 55 (E): N 114.467 114.467 118.578 -4.111 RESID 55 (E): HA 4.281 4.281 4.440 -0.159 RESID 55 (E): C 176.914 176.914 175.763 1.151 RESID 55 (E): CA 56.195 56.195 55.397 0.798 RESID 55 (E): CB 30.354 30.354 30.366 -0.012 RESID 55 (E): H 7.064 7.064 7.736 -0.671 RESID 56 (S): N 116.806 116.806 115.570 1.236 RESID 56 (S): HA 4.435 4.435 4.386 0.049 RESID 56 (S): C 175.566 175.566 175.411 0.155 RESID 56 (S): CA 60.163 60.163 58.913 1.250 RESID 56 (S): CB 64.439 64.439 63.656 0.783 RESID 56 (S): H 7.504 7.504 7.638 -0.134 RESID 57 (T): N 111.347 111.347 119.652 -8.305 RESID 57 (T): HA 4.539 4.539 4.284 0.255 RESID 57 (T): C 174.424 174.424 175.244 -0.820 RESID 57 (T): CA 61.518 61.518 63.596 -2.078 RESID 57 (T): CB 70.377 70.377 69.551 0.826 RESID 57 (T): H 9.083 9.083 8.347 0.736 RESID 58 (S): N 115.415 115.415 118.119 -2.704 RESID 58 (S): HA 5.059 5.059 4.617 0.442 RESID 58 (S): C 174.278 174.278 174.712 -0.434 RESID 58 (S): CA 56.928 56.928 57.910 -0.982 RESID 58 (S): CB 66.570 66.570 64.298 2.272 RESID 58 (S): H 7.689 7.689 7.805 -0.116 RESID 59 (E): N 124.305 124.305 127.474 -3.169 RESID 59 (E): HA 3.990 3.990 4.042 -0.052 RESID 59 (E): C 179.113 179.113 178.245 0.868 RESID 59 (E): CA 60.159 60.159 59.283 0.876 RESID 59 (E): CB 29.616 29.616 29.590 0.026 RESID 59 (E): H 9.719 9.719 9.149 0.570 RESID 60 (S): N 115.406 115.406 112.057 3.349 RESID 60 (S): HA 4.249 4.249 4.469 -0.220 RESID 60 (S): C 177.307 177.307 175.305 2.002 RESID 60 (S): CA 61.259 61.259 59.760 1.499 RESID 60 (S): CB 61.960 61.960 62.737 -0.777 RESID 60 (S): H 8.614 8.614 8.354 0.260 RESID 61 (Q): N 121.656 121.656 120.149 1.507 RESID 61 (Q): HA 4.107 4.107 4.369 -0.262 RESID 61 (Q): C 178.777 178.777 177.174 1.603 RESID 61 (Q): CA 58.743 58.743 56.982 1.761 RESID 61 (Q): CB 28.900 28.900 29.610 -0.710 RESID 61 (Q): H 7.669 7.669 7.397 0.272 RESID 62 (L): N 118.689 118.689 121.013 -2.324 RESID 62 (L): HA 4.035 4.035 3.845 0.190 RESID 62 (L): C 178.363 178.363 178.578 -0.215 RESID 62 (L): CA 58.725 58.725 58.213 0.512 RESID 62 (L): CB 41.836 41.836 41.732 0.104 RESID 62 (L): H 7.736 7.736 7.856 -0.120 RESID 63 (Q): N 117.441 117.441 116.515 0.926 RESID 63 (Q): HA 4.078 4.078 4.082 -0.004 RESID 63 (Q): C 179.312 179.312 177.396 1.916 RESID 63 (Q): CA 59.062 59.062 58.472 0.590 RESID 63 (Q): CB 27.819 27.819 28.451 -0.632 RESID 63 (Q): H 7.943 7.943 7.704 0.239 RESID 64 (I): N 120.406 120.406 118.485 1.921 RESID 64 (I): HA 3.809 3.809 4.093 -0.284 RESID 64 (I): C 178.734 178.734 177.574 1.160 RESID 64 (I): CA 64.722 64.722 60.642 4.080 RESID 64 (I): CB 37.971 37.971 37.705 0.266 RESID 64 (I): H 7.544 7.544 7.168 0.376 RESID 65 (L): N 120.247 120.247 121.676 -1.429 RESID 65 (L): HA 4.212 4.212 4.083 0.129 RESID 65 (L): C 179.685 179.685 179.518 0.167 RESID 65 (L): CA 58.004 58.004 58.227 -0.223 RESID 65 (L): CB 42.553 42.553 41.358 1.195 RESID 65 (L): H 8.361 8.361 8.411 -0.050 RESID 66 (M): N 118.685 118.685 117.660 1.025 RESID 66 (M): HA 3.918 3.918 3.992 -0.074 RESID 66 (M): C 178.906 178.906 178.639 0.267 RESID 66 (M): CA 59.467 59.467 59.361 0.106 RESID 66 (M): CB 33.519 33.519 32.461 1.058 RESID 66 (M): H 8.458 8.458 7.570 0.888 RESID 67 (M): N 118.685 118.685 118.262 0.423 RESID 67 (M): HA 4.098 4.098 4.022 0.076 RESID 67 (M): C 178.781 178.781 178.223 0.558 RESID 67 (M): CA 58.379 58.379 59.081 -0.702 RESID 67 (M): CB 32.031 32.031 32.468 -0.437 RESID 67 (M): H 7.559 7.559 7.880 -0.321 RESID 68 (E): N 122.128 122.128 120.347 1.781 RESID 68 (E): HA 3.990 3.990 3.901 0.089 RESID 68 (E): C 178.803 178.803 178.937 -0.134 RESID 68 (E): CA 59.459 59.459 59.743 -0.284 RESID 68 (E): CB 30.706 30.706 29.467 1.239 RESID 68 (E): H 8.895 8.895 8.470 0.425 RESID 69 (S): N 114.769 114.769 114.052 0.717 RESID 69 (S): HA 2.872 2.872 3.473 -0.601 RESID 69 (S): C 175.801 175.801 176.522 -0.721 RESID 69 (S): CA 62.000 62.000 60.551 1.449 RESID 69 (S): CB 62.282 62.282 62.497 -0.215 RESID 69 (S): H 8.161 8.161 8.065 0.096 RESID 70 (R): N 120.552 120.552 121.572 -1.020 RESID 70 (R): HA 3.744 3.744 3.810 -0.066 RESID 70 (R): C 177.654 177.654 178.388 -0.734 RESID 70 (R): CA 59.793 59.793 59.723 0.070 RESID 70 (R): CB 29.974 29.974 29.818 0.156 RESID 70 (R): H 6.945 6.945 7.500 -0.555 RESID 71 (S): N 113.064 113.064 115.058 -1.994 RESID 71 (S): HA 4.275 4.275 4.207 0.068 RESID 71 (S): C 177.491 177.491 176.596 0.895 RESID 71 (S): CA 61.571 61.571 61.854 -0.283 RESID 71 (S): CB 62.710 62.710 62.513 0.197 RESID 71 (S): H 7.721 7.721 8.572 -0.851 RESID 72 (K): N 121.657 121.657 121.849 -0.192 RESID 72 (K): HA 4.170 4.170 4.100 0.070 RESID 72 (K): C 180.429 180.429 178.991 1.438 RESID 72 (K): CA 58.725 58.725 58.951 -0.226 RESID 72 (K): CB 32.131 32.131 32.178 -0.047 RESID 72 (K): H 8.414 8.414 7.824 0.590 RESID 73 (V): N 123.222 123.222 120.431 2.791 RESID 73 (V): HA 3.598 3.598 3.691 -0.093 RESID 73 (V): C 176.929 176.929 177.758 -0.829 RESID 73 (V): CA 66.975 66.975 67.228 -0.253 RESID 73 (V): CB 31.704 31.704 31.671 0.033 RESID 73 (V): H 8.421 8.421 8.139 0.282 RESID 74 (D): N 120.101 120.101 119.487 0.614 RESID 74 (D): HA 4.393 4.393 4.366 0.027 RESID 74 (D): C 180.001 180.001 178.346 1.655 RESID 74 (D): CA 57.324 57.324 57.852 -0.528 RESID 74 (D): CB 39.326 39.326 40.952 -1.626 RESID 74 (D): H 8.674 8.674 8.626 0.048 RESID 75 (E): N 121.349 121.349 120.015 1.334 RESID 75 (E): HA 4.113 4.113 4.023 0.090 RESID 75 (E): C 178.732 178.732 178.672 0.060 RESID 75 (E): CA 59.083 59.083 59.424 -0.341 RESID 75 (E): CB 29.975 29.975 29.742 0.233 RESID 75 (E): H 8.475 8.475 8.130 0.345 RESID 76 (A): N 124.160 124.160 122.178 1.982 RESID 76 (A): HA 4.281 4.281 4.153 0.128 RESID 76 (A): C 179.906 179.906 179.978 -0.072 RESID 76 (A): CA 55.530 55.530 55.275 0.255 RESID 76 (A): CB 17.424 17.424 18.428 -1.004 RESID 76 (A): H 7.944 7.944 8.163 -0.219 RESID 77 (V): N 117.439 117.439 119.528 -2.089 RESID 77 (V): HA 3.644 3.644 3.646 -0.002 RESID 77 (V): C 178.784 178.784 177.955 0.829 RESID 77 (V): CA 66.958 66.958 67.140 -0.182 RESID 77 (V): CB 31.807 31.807 31.506 0.301 RESID 77 (V): H 8.204 8.204 8.382 -0.178 RESID 78 (S): N 113.687 113.687 113.591 0.096 RESID 78 (S): HA 4.266 4.266 4.185 0.081 RESID 78 (S): C 176.762 176.762 175.987 0.775 RESID 78 (S): CA 61.241 61.241 61.288 -0.047 RESID 78 (S): CB 62.678 62.678 62.997 -0.319 RESID 78 (S): H 7.935 7.935 8.124 -0.189 RESID 79 (K): N 121.029 121.029 121.458 -0.429 RESID 79 (K): HA 4.070 4.070 4.169 -0.099 RESID 79 (K): C 178.135 178.135 178.779 -0.644 RESID 79 (K): CA 58.723 58.723 58.356 0.367 RESID 79 (K): CB 32.489 32.489 32.809 -0.320 RESID 79 (K): H 7.989 7.989 7.820 0.169 RESID 80 (F): N 117.437 117.437 119.656 -2.219 RESID 80 (F): HA 4.490 4.490 4.430 0.060 RESID 80 (F): C 176.236 176.236 177.423 -1.187 RESID 80 (F): CA 59.444 59.444 59.876 -0.432 RESID 80 (F): CB 40.032 40.032 38.923 1.109 RESID 80 (F): H 7.838 7.838 8.300 -0.462 RESID 81 (E): N 120.092 120.092 117.660 2.432 RESID 81 (E): HA 4.290 4.290 4.216 0.074 RESID 81 (E): C 175.715 175.715 176.575 -0.860 RESID 81 (E): CA 56.928 56.928 58.423 -1.495 RESID 81 (E): CB 29.997 29.997 29.945 0.052 RESID 81 (E): H 7.864 7.864 8.331 -0.467 N HA C CA CB H RESID 3 (S): 3.135 0.124 1.200 0.125 -0.577 -0.177 RESID 4 (E): -1.163 -0.101 1.494 0.593 -1.339 0.855 RESID 5 (R): 2.284 -0.166 -0.174 1.664 1.560 0.159 RESID 6 (D): -0.264 -0.025 0.350 0.734 0.134 -0.105 RESID 7 (K): -0.035 -0.026 0.274 0.548 0.543 0.300 RESID 8 (A): 0.760 0.405 -0.697 -0.014 1.106 -0.113 RESID 9 (R): 1.654 -0.224 -0.547 0.837 0.189 0.365 RESID 10 (K): -1.842 0.032 -0.486 0.680 0.714 -0.548 RESID 11 (E): -0.570 0.013 1.028 0.401 -0.196 -0.362 RESID 12 (V): 4.935 -0.069 0.391 1.114 0.257 0.820 RESID 13 (E): -3.468 -0.112 1.149 0.177 0.586 -0.028 RESID 14 (E): -0.777 -0.042 0.167 0.381 0.105 0.554 RESID 15 (Y): 1.202 0.208 -0.172 0.519 -0.094 0.481 RESID 16 (V): -2.913 -0.125 -0.432 0.845 -0.179 -0.343 RESID 17 (K): -0.143 -0.069 0.887 0.586 0.984 0.358 RESID 18 (K): 0.320 -0.063 0.352 -0.407 -0.433 -0.112 RESID 19 (I): 0.847 0.008 -5.913 -2.588 -1.976 -0.278 RESID 20 (V): 3.256 -0.185 -0.151 0.461 0.315 0.456 RESID 21 (G): -0.835 ----- 1.215 -0.096 ----- -0.130 RESID 22 (E): 0.990 0.002 0.028 -0.017 0.459 -0.070 RESID 23 (S): -0.179 0.119 0.298 0.270 -0.800 -0.108 RESID 24 (Y): 0.457 0.137 2.100 -0.019 -0.466 0.075 RESID 25 (A): 2.581 0.102 0.486 0.633 -0.999 -0.074 RESID 26 (K): -1.573 0.081 -0.664 -0.173 -0.019 -0.553 RESID 27 (S): -1.978 -0.119 1.259 -1.149 -0.613 -0.291 RESID 28 (T): 1.775 0.003 ----- 0.162 0.356 -0.478 RESID 29 (K): ----- 0.308 ----- -1.425 1.041 ----- RESID 30 (K): ----- 0.061 ----- 0.350 ----- ----- RESID 31 (R): ----- 0.111 ----- 1.288 1.651 ----- RESID 32 (H): ----- 0.197 -0.349 -0.490 1.259 ----- RESID 33 (T): -5.014 0.176 0.235 -1.209 -0.105 0.174 RESID 34 (I): 2.296 0.210 -0.651 0.887 1.343 -0.056 RESID 35 (T): 0.255 0.303 -1.395 -3.674 0.259 0.588 RESID 36 (V): -0.477 0.062 0.505 -0.062 0.752 0.145 RESID 37 (A): -1.180 0.263 1.177 -0.036 0.052 -0.182 RESID 38 (L): 3.035 -0.023 -0.671 0.439 -1.176 0.260 RESID 39 (V): -0.233 -0.175 0.204 0.865 0.660 0.149 RESID 40 (N): 0.037 0.127 -0.457 0.173 0.095 -0.249 RESID 41 (E): 0.795 0.102 0.394 0.658 -0.720 0.147 RESID 42 (L): -0.886 0.176 0.157 -0.396 -0.510 0.216 RESID 43 (N): 0.517 0.095 0.183 0.088 0.476 -0.176 RESID 44 (N): 1.003 0.065 1.187 0.145 -1.075 0.300 RESID 45 (I): 3.362 0.218 0.266 -0.001 1.223 0.442 RESID 46 (K): -0.463 -0.161 -1.286 -0.225 -0.890 0.352 RESID 47 (N): -2.164 0.021 0.591 0.212 -0.400 0.030 RESID 48 (E): 0.895 0.113 0.895 -0.246 -0.495 -0.006 RESID 49 (Y): -1.034 -0.338 -0.007 2.990 -0.586 0.119 RESID 50 (L): 1.143 0.383 1.313 0.338 -1.489 0.508 RESID 51 (N): 0.479 0.149 0.005 -0.165 -0.742 -0.441 RESID 52 (K): -0.048 0.086 1.657 0.586 0.934 -0.196 RESID 53 (I): 3.425 -0.281 0.563 1.331 -0.370 0.510 RESID 54 (V): 0.155 -0.208 0.458 2.130 -0.727 -0.720 RESID 55 (E): -4.111 -0.159 1.151 0.798 -0.012 -0.671 RESID 56 (S): 1.236 0.049 0.155 1.250 0.783 -0.134 RESID 57 (T): -8.305 0.255 -0.820 -2.078 0.826 0.736 RESID 58 (S): -2.704 0.442 -0.434 -0.982 2.272 -0.116 RESID 59 (E): -3.169 -0.052 0.868 0.876 0.026 0.570 RESID 60 (S): 3.349 -0.220 2.002 1.499 -0.777 0.260 RESID 61 (Q): 1.507 -0.262 1.603 1.761 -0.710 0.272 RESID 62 (L): -2.324 0.190 -0.215 0.512 0.104 -0.120 RESID 63 (Q): 0.926 -0.004 1.916 0.590 -0.632 0.239 RESID 64 (I): 1.921 -0.284 1.160 4.080 0.266 0.376 RESID 65 (L): -1.429 0.129 0.167 -0.223 1.195 -0.050 RESID 66 (M): 1.025 -0.074 0.267 0.106 1.058 0.888 RESID 67 (M): 0.423 0.076 0.558 -0.702 -0.437 -0.321 RESID 68 (E): 1.781 0.089 -0.134 -0.284 1.239 0.425 RESID 69 (S): 0.717 -0.601 -0.721 1.449 -0.215 0.096 RESID 70 (R): -1.020 -0.066 -0.734 0.070 0.156 -0.555 RESID 71 (S): -1.994 0.068 0.895 -0.283 0.197 -0.851 RESID 72 (K): -0.192 0.070 1.438 -0.226 -0.047 0.590 RESID 73 (V): 2.791 -0.093 -0.829 -0.253 0.033 0.282 RESID 74 (D): 0.614 0.027 1.655 -0.528 -1.626 0.048 RESID 75 (E): 1.334 0.090 0.060 -0.341 0.233 0.345 RESID 76 (A): 1.982 0.128 -0.072 0.255 -1.004 -0.219 RESID 77 (V): -2.089 -0.002 0.829 -0.182 0.301 -0.178 RESID 78 (S): 0.096 0.081 0.775 -0.047 -0.319 -0.189 RESID 79 (K): -0.429 -0.099 -0.644 0.367 -0.320 0.169 RESID 80 (F): -2.219 0.060 -1.187 -0.432 1.109 -0.462 RESID 81 (E): 2.432 0.074 -0.860 -1.495 0.052 -0.467 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 76 Average Difference: -0.057 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 81 Average Difference: -0.032 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 76 Average Difference: -0.240 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 80 Average Difference: -0.208 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 78 Average Difference: -0.041 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 76 Average Difference: -0.039 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.130 -0.169 RESID 2 (D): HA 4.440 4.440 4.514 -0.074 RESID 2 (D): C 178.594 178.594 178.032 0.562 RESID 2 (D): CA 57.997 57.997 57.457 0.540 RESID 2 (D): CB 40.098 40.098 40.812 -0.715 RESID 2 (D): H 8.260 8.260 8.689 -0.429 RESID 3 (S): N 115.401 115.401 113.020 2.381 RESID 3 (S): HA 4.358 4.358 4.222 0.136 RESID 3 (S): C 177.657 177.657 176.159 1.498 RESID 3 (S): CA 60.656 60.656 60.547 0.109 RESID 3 (S): CB 62.319 62.319 62.845 -0.526 RESID 3 (S): H 8.112 8.112 8.533 -0.421 RESID 4 (E): N 122.287 122.287 122.911 -0.624 RESID 4 (E): HA 4.045 4.045 4.336 -0.291 RESID 4 (E): C 180.035 180.035 178.525 1.510 RESID 4 (E): CA 59.072 59.072 58.235 0.837 RESID 4 (E): CB 28.538 28.538 30.100 -1.562 RESID 4 (E): H 8.472 8.472 7.595 0.877 RESID 5 (R): N 121.026 121.026 119.229 1.797 RESID 5 (R): HA 3.894 3.894 4.072 -0.178 RESID 5 (R): C 178.298 178.298 178.289 0.009 RESID 5 (R): CA 60.564 60.564 58.967 1.597 RESID 5 (R): CB 30.681 30.681 29.326 1.355 RESID 5 (R): H 8.771 8.771 8.707 0.064 RESID 6 (D): N 119.775 119.775 119.575 0.200 RESID 6 (D): HA 4.455 4.455 4.442 0.013 RESID 6 (D): C 178.676 178.676 178.328 0.348 RESID 6 (D): CA 57.956 57.956 57.328 0.628 RESID 6 (D): CB 40.774 40.774 40.534 0.240 RESID 6 (D): H 7.889 7.889 8.042 -0.153 RESID 7 (K): N 119.937 119.937 119.349 0.588 RESID 7 (K): HA 4.014 4.014 4.057 -0.043 RESID 7 (K): C 178.977 178.977 178.554 0.423 RESID 7 (K): CA 59.793 59.793 59.254 0.539 RESID 7 (K): CB 32.850 32.850 32.307 0.543 RESID 7 (K): H 7.950 7.950 7.383 0.567 RESID 8 (A): N 122.436 122.436 121.783 0.653 RESID 8 (A): HA 4.478 4.478 4.151 0.327 RESID 8 (A): C 178.764 178.764 179.490 -0.726 RESID 8 (A): CA 55.168 55.168 54.947 0.221 RESID 8 (A): CB 19.502 19.502 18.525 0.977 RESID 8 (A): H 7.976 7.976 8.281 -0.305 RESID 9 (R): N 118.059 118.059 116.864 1.195 RESID 9 (R): HA 3.801 3.801 3.990 -0.189 RESID 9 (R): C 177.874 177.874 178.373 -0.499 RESID 9 (R): CA 59.794 59.794 59.124 0.670 RESID 9 (R): CB 29.989 29.989 29.640 0.349 RESID 9 (R): H 8.489 8.489 8.428 0.061 RESID 10 (K): N 118.064 118.064 119.780 -1.716 RESID 10 (K): HA 4.138 4.138 4.081 0.057 RESID 10 (K): C 178.619 178.619 179.022 -0.403 RESID 10 (K): CA 59.421 59.421 59.218 0.203 RESID 10 (K): CB 32.467 32.467 32.007 0.460 RESID 10 (K): H 7.833 7.833 7.910 -0.077 RESID 11 (E): N 118.845 118.845 119.428 -0.583 RESID 11 (E): HA 4.107 4.107 4.108 -0.001 RESID 11 (E): C 180.137 180.137 179.045 1.092 RESID 11 (E): CA 59.803 59.803 59.548 0.255 RESID 11 (E): CB 29.248 29.248 29.294 -0.046 RESID 11 (E): H 7.991 7.991 8.286 -0.295 RESID 12 (V): N 120.562 120.562 115.569 4.993 RESID 12 (V): HA 3.851 3.851 3.829 0.022 RESID 12 (V): C 178.182 178.182 177.900 0.282 RESID 12 (V): CA 66.625 66.625 65.910 0.715 RESID 12 (V): CB 31.784 31.784 30.663 1.121 RESID 12 (V): H 8.173 8.173 7.461 0.712 RESID 13 (E): N 117.912 117.912 121.640 -3.728 RESID 13 (E): HA 3.841 3.841 4.000 -0.159 RESID 13 (E): C 179.959 179.959 179.102 0.857 RESID 13 (E): CA 60.498 60.498 60.333 0.166 RESID 13 (E): CB 30.014 30.014 29.389 0.625 RESID 13 (E): H 8.624 8.624 8.492 0.132 RESID 14 (E): N 117.909 117.909 120.313 -2.404 RESID 14 (E): HA 4.025 4.025 4.111 -0.086 RESID 14 (E): C 179.020 179.020 178.963 0.057 RESID 14 (E): CA 59.442 59.442 59.233 0.209 RESID 14 (E): CB 29.257 29.257 29.770 -0.513 RESID 14 (E): H 8.904 8.904 8.374 0.530 RESID 15 (Y): N 122.592 122.592 121.436 1.156 RESID 15 (Y): HA 4.359 4.359 4.151 0.208 RESID 15 (Y): C 177.581 177.581 177.791 -0.210 RESID 15 (Y): CA 62.430 62.430 62.148 0.282 RESID 15 (Y): CB 38.541 38.541 38.728 -0.187 RESID 15 (Y): H 8.170 8.170 8.482 -0.312 RESID 16 (V): N 116.497 116.497 118.991 -2.494 RESID 16 (V): HA 3.386 3.386 3.397 -0.011 RESID 16 (V): C 177.221 177.221 177.389 -0.168 RESID 16 (V): CA 68.053 68.053 67.201 0.852 RESID 16 (V): CB 31.427 31.427 31.830 -0.403 RESID 16 (V): H 7.953 7.953 8.570 -0.617 RESID 17 (K): N 118.530 118.530 118.737 -0.207 RESID 17 (K): HA 3.922 3.922 3.981 -0.059 RESID 17 (K): C 179.742 179.742 178.480 1.262 RESID 17 (K): CA 60.145 60.145 59.523 0.622 RESID 17 (K): CB 32.827 32.827 31.892 0.935 RESID 17 (K): H 8.274 8.274 8.260 0.014 RESID 18 (K): N 121.031 121.031 120.679 0.352 RESID 18 (K): HA 4.018 4.018 4.007 0.011 RESID 18 (K): C 178.962 178.962 178.456 0.506 RESID 18 (K): CA 59.085 59.085 59.555 -0.470 RESID 18 (K): CB 32.132 32.132 32.344 -0.212 RESID 18 (K): H 7.946 7.946 8.093 -0.147 RESID 19 (I): N 120.718 120.718 119.142 1.576 RESID 19 (I): HA 3.727 3.727 3.793 -0.066 RESID 19 (I): C 172.120 172.120 178.303 -6.183 RESID 19 (I): CA 62.128 62.128 63.431 -1.304 RESID 19 (I): CB 35.988 35.988 37.329 -1.341 RESID 19 (I): H 7.796 7.796 7.785 0.011 RESID 20 (V): N 124.792 124.792 121.459 3.333 RESID 20 (V): HA 3.312 3.312 3.538 -0.226 RESID 20 (V): C 177.873 177.873 178.455 -0.582 RESID 20 (V): CA 67.738 67.738 66.969 0.769 RESID 20 (V): CB 31.772 31.772 31.409 0.363 RESID 20 (V): H 9.190 9.190 8.820 0.370 RESID 21 (G): N 106.034 106.034 107.599 -1.565 RESID 21 (G): C 177.470 177.470 176.102 1.368 RESID 21 (G): CA 47.226 47.226 47.344 -0.118 RESID 21 (G): H 8.117 8.117 8.450 -0.333 RESID 22 (E): N 122.282 122.282 121.684 0.598 RESID 22 (E): HA 4.104 4.104 4.035 0.069 RESID 22 (E): C 178.827 178.827 179.113 -0.286 RESID 22 (E): CA 59.016 59.016 59.303 -0.287 RESID 22 (E): CB 29.619 29.619 29.259 0.360 RESID 22 (E): H 8.197 8.197 8.358 -0.161 RESID 23 (S): N 116.812 116.812 116.413 0.399 RESID 23 (S): HA 4.201 4.201 4.037 0.164 RESID 23 (S): C 177.084 177.084 176.296 0.788 RESID 23 (S): CA 61.998 61.998 62.132 -0.134 RESID 23 (S): CB 62.105 62.105 62.397 -0.292 RESID 23 (S): H 8.285 8.285 8.218 0.067 RESID 24 (Y): N 120.879 120.879 122.153 -1.274 RESID 24 (Y): HA 4.396 4.396 4.337 0.059 RESID 24 (Y): C 178.846 178.846 178.570 0.276 RESID 24 (Y): CA 61.189 61.189 60.981 0.208 RESID 24 (Y): CB 37.866 37.866 37.619 0.247 RESID 24 (Y): H 8.254 8.254 7.366 0.888 RESID 25 (A): N 122.124 122.124 121.928 0.196 RESID 25 (A): HA 4.251 4.251 4.139 0.112 RESID 25 (A): C 178.999 178.999 178.726 0.273 RESID 25 (A): CA 54.608 54.608 54.535 0.073 RESID 25 (A): CB 18.108 18.108 18.407 -0.299 RESID 25 (A): H 8.018 8.018 8.013 0.005 RESID 26 (K): N 115.251 115.251 116.588 -1.337 RESID 26 (K): HA 4.459 4.459 4.257 0.202 RESID 26 (K): C 176.598 176.598 176.369 0.229 RESID 26 (K): CA 56.209 56.209 56.945 -0.736 RESID 26 (K): CB 33.191 33.191 32.876 0.315 RESID 26 (K): H 7.533 7.533 8.535 -1.002 RESID 27 (S): N 115.400 115.400 114.358 1.042 RESID 27 (S): HA 4.332 4.332 4.823 -0.491 RESID 27 (S): C 174.768 174.768 172.618 2.150 RESID 27 (S): CA 58.808 58.808 57.521 1.287 RESID 27 (S): CB 63.397 63.397 65.393 -1.996 RESID 27 (S): H 7.570 7.570 7.705 -0.135 RESID 28 (T): N 114.468 114.468 112.425 2.043 RESID 28 (T): HA 4.649 4.649 4.666 -0.017 RESID 28 (T): CA 60.242 60.242 60.302 -0.060 RESID 28 (T): CB 71.544 71.544 71.003 0.541 RESID 28 (T): H 7.725 7.725 7.897 -0.172 RESID 29 (K): HA 4.300 4.300 4.113 0.187 RESID 29 (K): CA 57.974 57.974 58.791 -0.817 RESID 29 (K): CB 32.820 32.820 32.076 0.744 RESID 30 (K): HA 4.154 4.154 4.134 0.020 RESID 30 (K): CA 58.725 58.725 58.044 0.681 RESID 31 (R): HA 4.533 4.533 4.641 -0.108 RESID 31 (R): CA 56.137 56.137 55.665 0.472 RESID 31 (R): CB 31.003 31.003 30.806 0.197 RESID 32 (H): HA 4.570 4.570 4.373 0.197 RESID 32 (H): C 176.136 176.136 177.167 -1.031 RESID 32 (H): CA 58.689 58.689 60.276 -1.587 RESID 32 (H): CB 30.731 30.731 30.075 0.656 RESID 33 (T): N 111.162 111.162 115.362 -4.200 RESID 33 (T): HA 3.976 3.976 4.125 -0.149 RESID 33 (T): C 176.807 176.807 176.177 0.630 RESID 33 (T): CA 65.194 65.194 66.291 -1.097 RESID 33 (T): CB 68.428 68.428 68.579 -0.151 RESID 33 (T): H 8.355 8.355 8.445 -0.090 RESID 34 (I): N 123.220 123.220 122.044 1.176 RESID 34 (I): HA 4.047 4.047 3.791 0.256 RESID 34 (I): C 176.944 176.944 177.170 -0.226 RESID 34 (I): CA 63.746 63.746 64.885 -1.139 RESID 34 (I): CB 37.905 37.905 37.529 0.376 RESID 34 (I): H 7.824 7.824 7.905 -0.081 RESID 35 (T): N 118.694 118.694 115.522 3.172 RESID 35 (T): HA 4.103 4.103 3.709 0.394 RESID 35 (T): C 175.385 175.385 176.204 -0.819 RESID 35 (T): CA 63.339 63.339 65.950 -2.611 RESID 35 (T): CB 68.428 68.428 68.361 0.067 RESID 35 (T): H 8.053 8.053 7.849 0.204 RESID 36 (V): N 120.252 120.252 122.334 -2.082 RESID 36 (V): HA 3.494 3.494 3.719 -0.225 RESID 36 (V): C 177.667 177.667 176.843 0.824 RESID 36 (V): CA 66.312 66.312 65.421 0.891 RESID 36 (V): CB 31.787 31.787 31.550 0.237 RESID 36 (V): H 8.148 8.148 7.745 0.403 RESID 37 (A): N 121.815 121.815 122.876 -1.061 RESID 37 (A): HA 4.168 4.168 4.049 0.119 RESID 37 (A): C 180.404 180.404 179.287 1.117 RESID 37 (A): CA 55.062 55.062 55.212 -0.150 RESID 37 (A): CB 18.114 18.114 18.184 -0.070 RESID 37 (A): H 7.526 7.526 7.412 0.114 RESID 38 (L): N 122.124 122.124 119.160 2.964 RESID 38 (L): HA 3.574 3.574 3.109 0.465 RESID 38 (L): C 177.815 177.815 178.285 -0.470 RESID 38 (L): CA 57.671 57.671 56.907 0.764 RESID 38 (L): CB 40.383 40.383 41.303 -0.920 RESID 38 (L): H 7.987 7.987 7.492 0.495 RESID 39 (V): N 119.627 119.627 119.754 -0.127 RESID 39 (V): HA 3.295 3.295 3.366 -0.071 RESID 39 (V): C 178.084 178.084 177.538 0.546 RESID 39 (V): CA 67.710 67.710 66.964 0.746 RESID 39 (V): CB 31.393 31.393 31.303 0.090 RESID 39 (V): H 8.410 8.410 8.413 -0.003 RESID 40 (N): N 117.904 117.904 118.460 -0.556 RESID 40 (N): HA 4.528 4.528 4.369 0.159 RESID 40 (N): C 177.814 177.814 177.971 -0.157 RESID 40 (N): CA 56.214 56.214 56.323 -0.109 RESID 40 (N): CB 37.990 37.990 37.786 0.204 RESID 40 (N): H 8.211 8.211 8.432 -0.221 RESID 41 (E): N 122.117 122.117 120.959 1.158 RESID 41 (E): HA 4.330 4.330 4.210 0.120 RESID 41 (E): C 179.186 179.186 178.707 0.479 RESID 41 (E): CA 59.444 59.444 58.722 0.722 RESID 41 (E): CB 28.935 28.935 29.549 -0.614 RESID 41 (E): H 7.895 7.895 7.443 0.452 RESID 42 (L): N 118.997 118.997 119.858 -0.861 RESID 42 (L): HA 4.036 4.036 3.796 0.240 RESID 42 (L): C 179.072 179.072 178.761 0.311 RESID 42 (L): CA 58.028 58.028 58.580 -0.552 RESID 42 (L): CB 41.053 41.053 41.583 -0.530 RESID 42 (L): H 8.915 8.915 8.493 0.422 RESID 43 (N): N 117.439 117.439 116.547 0.892 RESID 43 (N): HA 4.560 4.560 4.392 0.168 RESID 43 (N): C 177.692 177.692 177.250 0.442 RESID 43 (N): CA 56.224 56.224 56.850 -0.626 RESID 43 (N): CB 38.241 38.241 38.301 -0.060 RESID 43 (N): H 8.436 8.436 8.410 0.026 RESID 44 (N): N 121.188 121.188 119.746 1.442 RESID 44 (N): HA 4.647 4.647 4.591 0.056 RESID 44 (N): C 178.704 178.704 177.579 1.125 RESID 44 (N): CA 56.233 56.233 55.782 0.451 RESID 44 (N): CB 37.466 37.466 38.343 -0.877 RESID 44 (N): H 8.079 8.079 7.545 0.534 RESID 45 (I): N 124.315 124.315 121.163 3.152 RESID 45 (I): HA 3.985 3.985 3.805 0.180 RESID 45 (I): C 177.925 177.925 178.216 -0.291 RESID 45 (I): CA 65.578 65.578 65.591 -0.013 RESID 45 (I): CB 38.903 38.903 37.614 1.289 RESID 45 (I): H 8.533 8.533 8.384 0.149 RESID 46 (K): N 119.624 119.624 120.432 -0.808 RESID 46 (K): HA 3.743 3.743 3.891 -0.148 RESID 46 (K): C 177.699 177.699 179.113 -1.414 RESID 46 (K): CA 60.161 60.161 60.410 -0.249 RESID 46 (K): CB 31.420 31.420 32.366 -0.946 RESID 46 (K): H 8.660 8.660 8.257 0.403 RESID 47 (N): N 116.034 116.034 117.293 -1.259 RESID 47 (N): HA 4.468 4.468 4.572 -0.104 RESID 47 (N): C 177.768 177.768 177.480 0.288 RESID 47 (N): CA 56.538 56.538 55.793 0.745 RESID 47 (N): CB 37.882 37.882 38.071 -0.189 RESID 47 (N): H 8.344 8.344 8.219 0.125 RESID 48 (E): N 121.665 121.665 122.088 -0.423 RESID 48 (E): HA 4.044 4.044 3.951 0.093 RESID 48 (E): C 179.915 179.915 179.221 0.694 RESID 48 (E): CA 59.444 59.444 59.824 -0.380 RESID 48 (E): CB 29.230 29.230 29.770 -0.540 RESID 48 (E): H 8.301 8.301 8.488 -0.187 RESID 49 (Y): N 117.600 117.600 117.929 -0.329 RESID 49 (Y): HA 3.992 3.992 4.401 -0.409 RESID 49 (Y): C 178.275 178.275 178.054 0.221 RESID 49 (Y): CA 64.508 64.508 61.118 3.390 RESID 49 (Y): CB 37.881 37.881 38.760 -0.878 RESID 49 (Y): H 8.581 8.581 8.409 0.172 RESID 50 (L): N 122.126 122.126 121.482 0.644 RESID 50 (L): HA 4.181 4.181 3.785 0.396 RESID 50 (L): C 180.089 180.089 178.694 1.395 RESID 50 (L): CA 59.061 59.061 58.843 0.218 RESID 50 (L): CB 40.096 40.096 41.666 -1.570 RESID 50 (L): H 9.207 9.207 8.653 0.554 RESID 51 (N): N 117.124 117.124 116.847 0.277 RESID 51 (N): HA 4.535 4.535 4.398 0.137 RESID 51 (N): C 177.522 177.522 177.542 -0.020 RESID 51 (N): CA 56.240 56.240 56.345 -0.105 RESID 51 (N): CB 37.898 37.898 38.367 -0.469 RESID 51 (N): H 7.634 7.634 8.225 -0.591 RESID 52 (K): N 119.154 119.154 118.089 1.065 RESID 52 (K): HA 4.037 4.037 4.072 -0.035 RESID 52 (K): C 179.905 179.905 177.408 2.497 RESID 52 (K): CA 59.803 59.803 58.869 0.934 RESID 52 (K): CB 33.215 33.215 32.330 0.885 RESID 52 (K): H 7.663 7.663 7.268 0.395 RESID 53 (I): N 121.662 121.662 117.475 4.187 RESID 53 (I): HA 3.532 3.532 3.919 -0.387 RESID 53 (I): C 178.489 178.489 177.966 0.523 RESID 53 (I): CA 65.906 65.906 64.280 1.626 RESID 53 (I): CB 38.249 38.249 38.617 -0.368 RESID 53 (I): H 8.493 8.493 7.825 0.668 RESID 54 (V): N 119.477 119.477 119.459 0.018 RESID 54 (V): HA 3.647 3.647 3.780 -0.133 RESID 54 (V): C 176.683 176.683 176.272 0.411 RESID 54 (V): CA 66.643 66.643 65.239 1.404 RESID 54 (V): CB 31.448 31.448 32.444 -0.996 RESID 54 (V): H 7.598 7.598 8.118 -0.520 RESID 55 (E): N 114.467 114.467 117.872 -3.405 RESID 55 (E): HA 4.281 4.281 4.427 -0.146 RESID 55 (E): C 176.914 176.914 175.647 1.267 RESID 55 (E): CA 56.195 56.195 55.188 1.007 RESID 55 (E): CB 30.354 30.354 29.736 0.618 RESID 55 (E): H 7.064 7.064 7.684 -0.620 RESID 56 (S): N 116.806 116.806 114.821 1.985 RESID 56 (S): HA 4.435 4.435 4.456 -0.021 RESID 56 (S): C 175.566 175.566 175.099 0.467 RESID 56 (S): CA 60.163 60.163 59.197 0.966 RESID 56 (S): CB 64.439 64.439 64.243 0.196 RESID 56 (S): H 7.504 7.504 7.507 -0.003 RESID 57 (T): N 111.347 111.347 119.506 -8.159 RESID 57 (T): HA 4.539 4.539 4.555 -0.016 RESID 57 (T): C 174.424 174.424 173.925 0.499 RESID 57 (T): CA 61.518 61.518 61.613 -0.095 RESID 57 (T): CB 70.377 70.377 69.234 1.143 RESID 57 (T): H 9.083 9.083 8.901 0.182 RESID 58 (S): N 115.415 115.415 118.170 -2.755 RESID 58 (S): HA 5.059 5.059 4.741 0.318 RESID 58 (S): C 174.278 174.278 174.174 0.104 RESID 58 (S): CA 56.928 56.928 57.441 -0.513 RESID 58 (S): CB 66.570 66.570 65.611 0.959 RESID 58 (S): H 7.689 7.689 7.542 0.147 RESID 59 (E): N 124.305 124.305 126.449 -2.144 RESID 59 (E): HA 3.990 3.990 4.048 -0.058 RESID 59 (E): C 179.113 179.113 177.760 1.353 RESID 59 (E): CA 60.159 60.159 59.249 0.910 RESID 59 (E): CB 29.616 29.616 29.247 0.369 RESID 59 (E): H 9.719 9.719 9.102 0.617 RESID 60 (S): N 115.406 115.406 115.032 0.374 RESID 60 (S): HA 4.249 4.249 4.024 0.225 RESID 60 (S): C 177.307 177.307 176.286 1.021 RESID 60 (S): CA 61.259 61.259 61.338 -0.079 RESID 60 (S): CB 61.960 61.960 62.727 -0.767 RESID 60 (S): H 8.614 8.614 8.082 0.532 RESID 61 (Q): N 121.656 121.656 123.214 -1.558 RESID 61 (Q): HA 4.107 4.107 4.126 -0.019 RESID 61 (Q): C 178.777 178.777 178.064 0.713 RESID 61 (Q): CA 58.743 58.743 58.241 0.502 RESID 61 (Q): CB 28.900 28.900 28.476 0.424 RESID 61 (Q): H 7.669 7.669 7.964 -0.295 RESID 62 (L): N 118.689 118.689 118.841 -0.152 RESID 62 (L): HA 4.035 4.035 3.881 0.154 RESID 62 (L): C 178.363 178.363 178.995 -0.632 RESID 62 (L): CA 58.725 58.725 57.933 0.792 RESID 62 (L): CB 41.836 41.836 41.539 0.297 RESID 62 (L): H 7.736 7.736 7.871 -0.135 RESID 63 (Q): N 117.441 117.441 116.259 1.182 RESID 63 (Q): HA 4.078 4.078 4.144 -0.066 RESID 63 (Q): C 179.312 179.312 178.899 0.413 RESID 63 (Q): CA 59.062 59.062 57.828 1.234 RESID 63 (Q): CB 27.819 27.819 28.471 -0.652 RESID 63 (Q): H 7.943 7.943 7.674 0.269 RESID 64 (I): N 120.406 120.406 121.201 -0.795 RESID 64 (I): HA 3.809 3.809 3.880 -0.071 RESID 64 (I): C 178.734 178.734 177.941 0.793 RESID 64 (I): CA 64.722 64.722 61.794 2.928 RESID 64 (I): CB 37.971 37.971 36.692 1.279 RESID 64 (I): H 7.544 7.544 7.721 -0.177 RESID 65 (L): N 120.247 120.247 120.074 0.173 RESID 65 (L): HA 4.212 4.212 4.035 0.177 RESID 65 (L): C 179.685 179.685 178.885 0.800 RESID 65 (L): CA 58.004 58.004 58.158 -0.154 RESID 65 (L): CB 42.553 42.553 41.431 1.122 RESID 65 (L): H 8.361 8.361 8.661 -0.300 RESID 66 (M): N 118.685 118.685 116.540 2.145 RESID 66 (M): HA 3.918 3.918 4.074 -0.156 RESID 66 (M): C 178.906 178.906 177.965 0.941 RESID 66 (M): CA 59.467 59.467 58.861 0.606 RESID 66 (M): CB 33.519 33.519 32.505 1.014 RESID 66 (M): H 8.458 8.458 7.538 0.920 RESID 67 (M): N 118.685 118.685 118.805 -0.120 RESID 67 (M): HA 4.098 4.098 4.221 -0.123 RESID 67 (M): C 178.781 178.781 178.328 0.453 RESID 67 (M): CA 58.379 58.379 58.944 -0.565 RESID 67 (M): CB 32.031 32.031 33.019 -0.988 RESID 67 (M): H 7.559 7.559 8.420 -0.861 RESID 68 (E): N 122.128 122.128 121.004 1.124 RESID 68 (E): HA 3.990 3.990 4.073 -0.083 RESID 68 (E): C 178.803 178.803 178.917 -0.114 RESID 68 (E): CA 59.459 59.459 58.990 0.469 RESID 68 (E): CB 30.706 30.706 28.989 1.717 RESID 68 (E): H 8.895 8.895 8.392 0.503 RESID 69 (S): N 114.769 114.769 114.412 0.357 RESID 69 (S): HA 2.872 2.872 3.153 -0.281 RESID 69 (S): C 175.801 175.801 176.030 -0.229 RESID 69 (S): CA 62.000 62.000 61.061 0.939 RESID 69 (S): CB 62.282 62.282 62.438 -0.155 RESID 69 (S): H 8.161 8.161 8.073 0.088 RESID 70 (R): N 120.552 120.552 120.606 -0.054 RESID 70 (R): HA 3.744 3.744 3.734 0.010 RESID 70 (R): C 177.654 177.654 178.271 -0.617 RESID 70 (R): CA 59.793 59.793 59.270 0.523 RESID 70 (R): CB 29.974 29.974 29.765 0.209 RESID 70 (R): H 6.945 6.945 7.720 -0.775 RESID 71 (S): N 113.064 113.064 115.835 -2.771 RESID 71 (S): HA 4.275 4.275 4.080 0.195 RESID 71 (S): C 177.491 177.491 176.106 1.385 RESID 71 (S): CA 61.571 61.571 62.498 -0.927 RESID 71 (S): CB 62.710 62.710 62.627 0.083 RESID 71 (S): H 7.721 7.721 8.324 -0.603 RESID 72 (K): N 121.657 121.657 122.608 -0.951 RESID 72 (K): HA 4.170 4.170 4.114 0.056 RESID 72 (K): C 180.429 180.429 178.882 1.547 RESID 72 (K): CA 58.725 58.725 59.044 -0.319 RESID 72 (K): CB 32.131 32.131 32.297 -0.166 RESID 72 (K): H 8.414 8.414 7.489 0.925 RESID 73 (V): N 123.222 123.222 120.122 3.100 RESID 73 (V): HA 3.598 3.598 3.595 0.003 RESID 73 (V): C 176.929 176.929 177.172 -0.243 RESID 73 (V): CA 66.975 66.975 67.210 -0.235 RESID 73 (V): CB 31.704 31.704 31.885 -0.181 RESID 73 (V): H 8.421 8.421 8.132 0.289 RESID 74 (D): N 120.101 120.101 120.343 -0.242 RESID 74 (D): HA 4.393 4.393 4.354 0.039 RESID 74 (D): C 180.001 180.001 177.984 2.017 RESID 74 (D): CA 57.324 57.324 57.548 -0.224 RESID 74 (D): CB 39.326 39.326 40.691 -1.365 RESID 74 (D): H 8.674 8.674 8.379 0.295 RESID 75 (E): N 121.349 121.349 120.045 1.304 RESID 75 (E): HA 4.113 4.113 4.016 0.097 RESID 75 (E): C 178.732 178.732 178.637 0.095 RESID 75 (E): CA 59.083 59.083 59.525 -0.442 RESID 75 (E): CB 29.975 29.975 29.775 0.200 RESID 75 (E): H 8.475 8.475 8.240 0.235 RESID 76 (A): N 124.160 124.160 122.142 2.018 RESID 76 (A): HA 4.281 4.281 4.156 0.125 RESID 76 (A): C 179.906 179.906 179.851 0.055 RESID 76 (A): CA 55.530 55.530 55.339 0.191 RESID 76 (A): CB 17.424 17.424 18.617 -1.193 RESID 76 (A): H 7.944 7.944 7.965 -0.021 RESID 77 (V): N 117.439 117.439 119.039 -1.600 RESID 77 (V): HA 3.644 3.644 3.580 0.064 RESID 77 (V): C 178.784 178.784 178.075 0.709 RESID 77 (V): CA 66.958 66.958 67.049 -0.091 RESID 77 (V): CB 31.807 31.807 31.573 0.234 RESID 77 (V): H 8.204 8.204 8.575 -0.371 RESID 78 (S): N 113.687 113.687 114.104 -0.417 RESID 78 (S): HA 4.266 4.266 4.293 -0.027 RESID 78 (S): C 176.762 176.762 175.810 0.952 RESID 78 (S): CA 61.241 61.241 61.027 0.214 RESID 78 (S): CB 62.678 62.678 62.949 -0.271 RESID 78 (S): H 7.935 7.935 8.101 -0.166 RESID 79 (K): N 121.029 121.029 121.871 -0.842 RESID 79 (K): HA 4.070 4.070 4.103 -0.033 RESID 79 (K): C 178.135 178.135 179.029 -0.894 RESID 79 (K): CA 58.723 58.723 59.316 -0.593 RESID 79 (K): CB 32.489 32.489 32.733 -0.244 RESID 79 (K): H 7.989 7.989 7.976 0.013 RESID 80 (F): N 117.437 117.437 119.163 -1.726 RESID 80 (F): HA 4.490 4.490 4.373 0.117 RESID 80 (F): C 176.236 176.236 177.642 -1.406 RESID 80 (F): CA 59.444 59.444 60.764 -1.320 RESID 80 (F): CB 40.032 40.032 39.262 0.770 RESID 80 (F): H 7.838 7.838 8.328 -0.490 RESID 81 (E): N 120.092 120.092 117.014 3.078 RESID 81 (E): HA 4.290 4.290 4.176 0.114 RESID 81 (E): C 175.715 175.715 177.347 -1.632 RESID 81 (E): CA 56.928 56.928 57.847 -0.919 RESID 81 (E): CB 29.997 29.997 29.627 0.371 RESID 81 (E): H 7.864 7.864 8.460 -0.596 N HA C CA CB H RESID 3 (S): 2.381 0.136 1.498 0.109 -0.526 -0.421 RESID 4 (E): -0.624 -0.291 1.510 0.837 -1.562 0.877 RESID 5 (R): 1.797 -0.178 0.009 1.597 1.355 0.064 RESID 6 (D): 0.200 0.013 0.348 0.628 0.240 -0.153 RESID 7 (K): 0.588 -0.043 0.423 0.539 0.543 0.567 RESID 8 (A): 0.653 0.327 -0.726 0.221 0.977 -0.305 RESID 9 (R): 1.195 -0.189 -0.499 0.670 0.349 0.061 RESID 10 (K): -1.716 0.057 -0.403 0.203 0.460 -0.077 RESID 11 (E): -0.583 -0.001 1.092 0.255 -0.046 -0.295 RESID 12 (V): 4.993 0.022 0.282 0.715 1.121 0.712 RESID 13 (E): -3.728 -0.159 0.857 0.166 0.625 0.132 RESID 14 (E): -2.404 -0.086 0.057 0.209 -0.513 0.530 RESID 15 (Y): 1.156 0.208 -0.210 0.282 -0.187 -0.312 RESID 16 (V): -2.494 -0.011 -0.168 0.852 -0.403 -0.617 RESID 17 (K): -0.207 -0.059 1.262 0.622 0.935 0.014 RESID 18 (K): 0.352 0.011 0.506 -0.470 -0.212 -0.147 RESID 19 (I): 1.576 -0.066 -6.183 -1.304 -1.341 0.011 RESID 20 (V): 3.333 -0.226 -0.582 0.769 0.363 0.370 RESID 21 (G): -1.565 ----- 1.368 -0.118 ----- -0.333 RESID 22 (E): 0.598 0.069 -0.286 -0.287 0.360 -0.161 RESID 23 (S): 0.399 0.164 0.788 -0.134 -0.292 0.067 RESID 24 (Y): -1.274 0.059 0.276 0.208 0.247 0.888 RESID 25 (A): 0.196 0.112 0.273 0.073 -0.299 0.005 RESID 26 (K): -1.337 0.202 0.229 -0.736 0.315 -1.002 RESID 27 (S): 1.042 -0.491 2.150 1.287 -1.996 -0.135 RESID 28 (T): 2.043 -0.017 ----- -0.060 0.541 -0.172 RESID 29 (K): ----- 0.187 ----- -0.817 0.744 ----- RESID 30 (K): ----- 0.020 ----- 0.681 ----- ----- RESID 31 (R): ----- -0.108 ----- 0.472 0.197 ----- RESID 32 (H): ----- 0.197 -1.031 -1.587 0.656 ----- RESID 33 (T): -4.200 -0.149 0.630 -1.097 -0.151 -0.090 RESID 34 (I): 1.176 0.256 -0.226 -1.139 0.376 -0.081 RESID 35 (T): 3.172 0.394 -0.819 -2.611 0.067 0.204 RESID 36 (V): -2.082 -0.225 0.824 0.891 0.237 0.403 RESID 37 (A): -1.061 0.119 1.117 -0.150 -0.070 0.114 RESID 38 (L): 2.964 0.465 -0.470 0.764 -0.920 0.495 RESID 39 (V): -0.127 -0.071 0.546 0.746 0.090 -0.003 RESID 40 (N): -0.556 0.159 -0.157 -0.109 0.204 -0.221 RESID 41 (E): 1.158 0.120 0.479 0.722 -0.614 0.452 RESID 42 (L): -0.861 0.240 0.311 -0.552 -0.530 0.422 RESID 43 (N): 0.892 0.168 0.442 -0.626 -0.060 0.026 RESID 44 (N): 1.442 0.056 1.125 0.451 -0.877 0.534 RESID 45 (I): 3.152 0.180 -0.291 -0.013 1.289 0.149 RESID 46 (K): -0.808 -0.148 -1.414 -0.249 -0.946 0.403 RESID 47 (N): -1.259 -0.104 0.288 0.745 -0.189 0.125 RESID 48 (E): -0.423 0.093 0.694 -0.380 -0.540 -0.187 RESID 49 (Y): -0.329 -0.409 0.221 3.390 -0.878 0.172 RESID 50 (L): 0.644 0.396 1.395 0.218 -1.570 0.554 RESID 51 (N): 0.277 0.137 -0.020 -0.105 -0.469 -0.591 RESID 52 (K): 1.065 -0.035 2.497 0.934 0.885 0.395 RESID 53 (I): 4.187 -0.387 0.523 1.626 -0.368 0.668 RESID 54 (V): 0.018 -0.133 0.411 1.404 -0.996 -0.520 RESID 55 (E): -3.405 -0.146 1.267 1.007 0.618 -0.620 RESID 56 (S): 1.985 -0.021 0.467 0.966 0.196 -0.003 RESID 57 (T): -8.159 -0.016 0.499 -0.095 1.143 0.182 RESID 58 (S): -2.755 0.318 0.104 -0.513 0.959 0.147 RESID 59 (E): -2.144 -0.058 1.353 0.910 0.369 0.617 RESID 60 (S): 0.374 0.225 1.021 -0.079 -0.767 0.532 RESID 61 (Q): -1.558 -0.019 0.713 0.502 0.424 -0.295 RESID 62 (L): -0.152 0.154 -0.632 0.792 0.297 -0.135 RESID 63 (Q): 1.182 -0.066 0.413 1.234 -0.652 0.269 RESID 64 (I): -0.795 -0.071 0.793 2.928 1.279 -0.177 RESID 65 (L): 0.173 0.177 0.800 -0.154 1.122 -0.300 RESID 66 (M): 2.145 -0.156 0.941 0.606 1.014 0.920 RESID 67 (M): -0.120 -0.123 0.453 -0.565 -0.988 -0.861 RESID 68 (E): 1.124 -0.083 -0.114 0.469 1.717 0.503 RESID 69 (S): 0.357 -0.281 -0.229 0.939 -0.155 0.088 RESID 70 (R): -0.054 0.010 -0.617 0.523 0.209 -0.775 RESID 71 (S): -2.771 0.195 1.385 -0.927 0.083 -0.603 RESID 72 (K): -0.951 0.056 1.547 -0.319 -0.166 0.925 RESID 73 (V): 3.100 0.003 -0.243 -0.235 -0.181 0.289 RESID 74 (D): -0.242 0.039 2.017 -0.224 -1.365 0.295 RESID 75 (E): 1.304 0.097 0.095 -0.442 0.200 0.235 RESID 76 (A): 2.018 0.125 0.055 0.191 -1.193 -0.021 RESID 77 (V): -1.600 0.064 0.709 -0.091 0.234 -0.371 RESID 78 (S): -0.417 -0.027 0.952 0.214 -0.271 -0.166 RESID 79 (K): -0.842 -0.033 -0.894 -0.593 -0.244 0.013 RESID 80 (F): -1.726 0.117 -1.406 -1.320 0.770 -0.490 RESID 81 (E): 3.078 0.114 -1.632 -0.919 0.371 -0.596 DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 76 Average Difference: -0.053 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 81 Average Difference: -0.027 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 76 Average Difference: -0.281 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 80 Average Difference: -0.201 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.756 ppm Count: 78 Average Difference: -0.012 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 76 Average Difference: -0.036 +/- 0.433 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.023 -0.062 RESID 2 (D): HA 4.440 4.440 4.357 0.083 RESID 2 (D): C 178.594 178.594 177.653 0.941 RESID 2 (D): CA 57.997 57.997 57.084 0.913 RESID 2 (D): CB 40.098 40.098 40.180 -0.082 RESID 2 (D): H 8.260 8.260 8.866 -0.606 RESID 3 (S): N 115.401 115.401 113.945 1.456 RESID 3 (S): HA 4.358 4.358 4.285 0.073 RESID 3 (S): C 177.657 177.657 176.595 1.062 RESID 3 (S): CA 60.656 60.656 60.093 0.563 RESID 3 (S): CB 62.319 62.319 63.080 -0.760 RESID 3 (S): H 8.112 8.112 8.056 0.056 RESID 4 (E): N 122.287 122.287 123.433 -1.146 RESID 4 (E): HA 4.045 4.045 4.002 0.043 RESID 4 (E): C 180.035 180.035 178.444 1.591 RESID 4 (E): CA 59.072 59.072 59.657 -0.585 RESID 4 (E): CB 28.538 28.538 29.452 -0.914 RESID 4 (E): H 8.472 8.472 8.567 -0.095 RESID 5 (R): N 121.026 121.026 116.891 4.135 RESID 5 (R): HA 3.894 3.894 4.155 -0.261 RESID 5 (R): C 178.298 178.298 178.324 -0.026 RESID 5 (R): CA 60.564 60.564 59.150 1.414 RESID 5 (R): CB 30.681 30.681 29.535 1.145 RESID 5 (R): H 8.771 8.771 8.344 0.427 RESID 6 (D): N 119.775 119.775 119.951 -0.176 RESID 6 (D): HA 4.455 4.455 4.533 -0.078 RESID 6 (D): C 178.676 178.676 177.988 0.688 RESID 6 (D): CA 57.956 57.956 57.683 0.273 RESID 6 (D): CB 40.774 40.774 41.173 -0.399 RESID 6 (D): H 7.889 7.889 7.829 0.060 RESID 7 (K): N 119.937 119.937 119.590 0.347 RESID 7 (K): HA 4.014 4.014 4.074 -0.060 RESID 7 (K): C 178.977 178.977 178.447 0.530 RESID 7 (K): CA 59.793 59.793 59.236 0.557 RESID 7 (K): CB 32.850 32.850 32.133 0.717 RESID 7 (K): H 7.950 7.950 7.952 -0.002 RESID 8 (A): N 122.436 122.436 123.151 -0.715 RESID 8 (A): HA 4.478 4.478 4.082 0.396 RESID 8 (A): C 178.764 178.764 179.335 -0.571 RESID 8 (A): CA 55.168 55.168 55.137 0.031 RESID 8 (A): CB 19.502 19.502 18.514 0.988 RESID 8 (A): H 7.976 7.976 8.501 -0.525 RESID 9 (R): N 118.059 118.059 116.668 1.391 RESID 9 (R): HA 3.801 3.801 3.991 -0.190 RESID 9 (R): C 177.874 177.874 178.170 -0.296 RESID 9 (R): CA 59.794 59.794 59.092 0.702 RESID 9 (R): CB 29.989 29.989 29.685 0.304 RESID 9 (R): H 8.489 8.489 7.937 0.552 RESID 10 (K): N 118.064 118.064 120.314 -2.250 RESID 10 (K): HA 4.138 4.138 4.110 0.028 RESID 10 (K): C 178.619 178.619 178.881 -0.262 RESID 10 (K): CA 59.421 59.421 58.771 0.650 RESID 10 (K): CB 32.467 32.467 31.938 0.529 RESID 10 (K): H 7.833 7.833 7.542 0.291 RESID 11 (E): N 118.845 118.845 119.587 -0.742 RESID 11 (E): HA 4.107 4.107 4.139 -0.032 RESID 11 (E): C 180.137 180.137 179.048 1.089 RESID 11 (E): CA 59.803 59.803 59.361 0.442 RESID 11 (E): CB 29.248 29.248 29.482 -0.234 RESID 11 (E): H 7.991 7.991 8.255 -0.264 RESID 12 (V): N 120.562 120.562 115.755 4.807 RESID 12 (V): HA 3.851 3.851 3.766 0.085 RESID 12 (V): C 178.182 178.182 177.844 0.338 RESID 12 (V): CA 66.625 66.625 66.184 0.441 RESID 12 (V): CB 31.784 31.784 31.532 0.252 RESID 12 (V): H 8.173 8.173 7.816 0.357 RESID 13 (E): N 117.912 117.912 121.379 -3.467 RESID 13 (E): HA 3.841 3.841 3.932 -0.091 RESID 13 (E): C 179.959 179.959 179.108 0.851 RESID 13 (E): CA 60.498 60.498 60.341 0.157 RESID 13 (E): CB 30.014 30.014 29.389 0.625 RESID 13 (E): H 8.624 8.624 8.241 0.383 RESID 14 (E): N 117.909 117.909 119.855 -1.946 RESID 14 (E): HA 4.025 4.025 4.054 -0.029 RESID 14 (E): C 179.020 179.020 179.115 -0.095 RESID 14 (E): CA 59.442 59.442 59.358 0.084 RESID 14 (E): CB 29.257 29.257 29.732 -0.475 RESID 14 (E): H 8.904 8.904 8.337 0.567 RESID 15 (Y): N 122.592 122.592 121.047 1.545 RESID 15 (Y): HA 4.359 4.359 4.130 0.229 RESID 15 (Y): C 177.581 177.581 177.707 -0.126 RESID 15 (Y): CA 62.430 62.430 62.155 0.275 RESID 15 (Y): CB 38.541 38.541 38.666 -0.125 RESID 15 (Y): H 8.170 8.170 8.466 -0.296 RESID 16 (V): N 116.497 116.497 118.678 -2.181 RESID 16 (V): HA 3.386 3.386 3.409 -0.023 RESID 16 (V): C 177.221 177.221 177.523 -0.302 RESID 16 (V): CA 68.053 68.053 67.009 1.044 RESID 16 (V): CB 31.427 31.427 31.870 -0.443 RESID 16 (V): H 7.953 7.953 8.321 -0.368 RESID 17 (K): N 118.530 118.530 118.883 -0.353 RESID 17 (K): HA 3.922 3.922 3.958 -0.036 RESID 17 (K): C 179.742 179.742 178.544 1.198 RESID 17 (K): CA 60.145 60.145 59.612 0.533 RESID 17 (K): CB 32.827 32.827 31.842 0.985 RESID 17 (K): H 8.274 8.274 8.486 -0.212 RESID 18 (K): N 121.031 121.031 120.573 0.458 RESID 18 (K): HA 4.018 4.018 4.040 -0.022 RESID 18 (K): C 178.962 178.962 178.564 0.398 RESID 18 (K): CA 59.085 59.085 59.514 -0.429 RESID 18 (K): CB 32.132 32.132 32.451 -0.319 RESID 18 (K): H 7.946 7.946 7.832 0.114 RESID 19 (I): N 120.718 120.718 119.757 0.961 RESID 19 (I): HA 3.727 3.727 3.687 0.040 RESID 19 (I): C 172.120 172.120 178.242 -6.122 RESID 19 (I): CA 62.128 62.128 64.064 -1.936 RESID 19 (I): CB 35.988 35.988 37.067 -1.079 RESID 19 (I): H 7.796 7.796 7.777 0.019 RESID 20 (V): N 124.792 124.792 120.988 3.804 RESID 20 (V): HA 3.312 3.312 3.489 -0.177 RESID 20 (V): C 177.873 177.873 178.237 -0.364 RESID 20 (V): CA 67.738 67.738 66.975 0.763 RESID 20 (V): CB 31.772 31.772 31.409 0.363 RESID 20 (V): H 9.190 9.190 8.711 0.479 RESID 21 (G): N 106.034 106.034 107.041 -1.007 RESID 21 (G): C 177.470 177.470 176.134 1.336 RESID 21 (G): CA 47.226 47.226 47.211 0.015 RESID 21 (G): H 8.117 8.117 8.101 0.016 RESID 22 (E): N 122.282 122.282 121.364 0.918 RESID 22 (E): HA 4.104 4.104 3.998 0.106 RESID 22 (E): C 178.827 178.827 178.828 -0.001 RESID 22 (E): CA 59.016 59.016 58.996 0.020 RESID 22 (E): CB 29.619 29.619 29.033 0.586 RESID 22 (E): H 8.197 8.197 8.435 -0.238 RESID 23 (S): N 116.812 116.812 116.062 0.750 RESID 23 (S): HA 4.201 4.201 4.001 0.200 RESID 23 (S): C 177.084 177.084 176.414 0.670 RESID 23 (S): CA 61.998 61.998 61.637 0.361 RESID 23 (S): CB 62.105 62.105 62.818 -0.713 RESID 23 (S): H 8.285 8.285 8.356 -0.071 RESID 24 (Y): N 120.879 120.879 121.362 -0.483 RESID 24 (Y): HA 4.396 4.396 4.524 -0.128 RESID 24 (Y): C 178.846 178.846 178.604 0.242 RESID 24 (Y): CA 61.189 61.189 60.710 0.479 RESID 24 (Y): CB 37.866 37.866 38.217 -0.351 RESID 24 (Y): H 8.254 8.254 7.588 0.666 RESID 25 (A): N 122.124 122.124 120.406 1.718 RESID 25 (A): HA 4.251 4.251 4.177 0.074 RESID 25 (A): C 178.999 178.999 177.824 1.175 RESID 25 (A): CA 54.608 54.608 54.352 0.256 RESID 25 (A): CB 18.108 18.108 18.566 -0.458 RESID 25 (A): H 8.018 8.018 8.349 -0.331 RESID 26 (K): N 115.251 115.251 117.171 -1.920 RESID 26 (K): HA 4.459 4.459 4.451 0.008 RESID 26 (K): C 176.598 176.598 175.991 0.607 RESID 26 (K): CA 56.209 56.209 55.875 0.334 RESID 26 (K): CB 33.191 33.191 33.242 -0.051 RESID 26 (K): H 7.533 7.533 8.110 -0.577 RESID 27 (S): N 115.400 115.400 116.041 -0.641 RESID 27 (S): HA 4.332 4.332 4.800 -0.468 RESID 27 (S): C 174.768 174.768 173.402 1.366 RESID 27 (S): CA 58.808 58.808 57.343 1.465 RESID 27 (S): CB 63.397 63.397 66.019 -2.622 RESID 27 (S): H 7.570 7.570 7.694 -0.124 RESID 28 (T): N 114.468 114.468 110.810 3.658 RESID 28 (T): HA 4.649 4.649 4.830 -0.181 RESID 28 (T): CA 60.242 60.242 60.326 -0.084 RESID 28 (T): CB 71.544 71.544 71.636 -0.092 RESID 28 (T): H 7.725 7.725 8.277 -0.552 RESID 29 (K): HA 4.300 4.300 3.984 0.316 RESID 29 (K): CA 57.974 57.974 59.826 -1.852 RESID 29 (K): CB 32.820 32.820 32.187 0.633 RESID 30 (K): HA 4.154 4.154 4.131 0.023 RESID 30 (K): CA 58.725 58.725 58.425 0.300 RESID 31 (R): HA 4.533 4.533 4.624 -0.091 RESID 31 (R): CA 56.137 56.137 53.833 2.304 RESID 31 (R): CB 31.003 31.003 29.270 1.733 RESID 32 (H): HA 4.570 4.570 4.361 0.209 RESID 32 (H): C 176.136 176.136 176.616 -0.480 RESID 32 (H): CA 58.689 58.689 59.354 -0.665 RESID 32 (H): CB 30.731 30.731 29.541 1.190 RESID 33 (T): N 111.162 111.162 115.374 -4.212 RESID 33 (T): HA 3.976 3.976 4.095 -0.119 RESID 33 (T): C 176.807 176.807 176.459 0.348 RESID 33 (T): CA 65.194 65.194 66.853 -1.659 RESID 33 (T): CB 68.428 68.428 68.614 -0.186 RESID 33 (T): H 8.355 8.355 8.431 -0.076 RESID 34 (I): N 123.220 123.220 121.614 1.606 RESID 34 (I): HA 4.047 4.047 3.842 0.205 RESID 34 (I): C 176.944 176.944 177.689 -0.745 RESID 34 (I): CA 63.746 63.746 65.250 -1.504 RESID 34 (I): CB 37.905 37.905 37.564 0.341 RESID 34 (I): H 7.824 7.824 8.373 -0.549 RESID 35 (T): N 118.694 118.694 118.008 0.686 RESID 35 (T): HA 4.103 4.103 3.911 0.192 RESID 35 (T): C 175.385 175.385 176.801 -1.416 RESID 35 (T): CA 63.339 63.339 66.140 -2.801 RESID 35 (T): CB 68.428 68.428 68.174 0.254 RESID 35 (T): H 8.053 8.053 7.639 0.414 RESID 36 (V): N 120.252 120.252 122.195 -1.943 RESID 36 (V): HA 3.494 3.494 3.788 -0.294 RESID 36 (V): C 177.667 177.667 178.151 -0.484 RESID 36 (V): CA 66.312 66.312 66.381 -0.069 RESID 36 (V): CB 31.787 31.787 30.816 0.972 RESID 36 (V): H 8.148 8.148 8.547 -0.399 RESID 37 (A): N 121.815 121.815 123.439 -1.624 RESID 37 (A): HA 4.168 4.168 4.113 0.055 RESID 37 (A): C 180.404 180.404 179.754 0.650 RESID 37 (A): CA 55.062 55.062 55.513 -0.451 RESID 37 (A): CB 18.114 18.114 18.409 -0.295 RESID 37 (A): H 7.526 7.526 8.182 -0.656 RESID 38 (L): N 122.124 122.124 119.295 2.829 RESID 38 (L): HA 3.574 3.574 3.417 0.157 RESID 38 (L): C 177.815 177.815 178.637 -0.822 RESID 38 (L): CA 57.671 57.671 57.277 0.394 RESID 38 (L): CB 40.383 40.383 41.496 -1.113 RESID 38 (L): H 7.987 7.987 8.153 -0.166 RESID 39 (V): N 119.627 119.627 119.689 -0.062 RESID 39 (V): HA 3.295 3.295 3.506 -0.211 RESID 39 (V): C 178.084 178.084 177.978 0.106 RESID 39 (V): CA 67.710 67.710 67.145 0.565 RESID 39 (V): CB 31.393 31.393 31.412 -0.019 RESID 39 (V): H 8.410 8.410 8.494 -0.084 RESID 40 (N): N 117.904 117.904 118.197 -0.293 RESID 40 (N): HA 4.528 4.528 4.472 0.056 RESID 40 (N): C 177.814 177.814 177.970 -0.156 RESID 40 (N): CA 56.214 56.214 56.054 0.160 RESID 40 (N): CB 37.990 37.990 38.172 -0.182 RESID 40 (N): H 8.211 8.211 8.545 -0.334 RESID 41 (E): N 122.117 122.117 121.516 0.601 RESID 41 (E): HA 4.330 4.330 4.193 0.137 RESID 41 (E): C 179.186 179.186 178.661 0.525 RESID 41 (E): CA 59.444 59.444 58.654 0.790 RESID 41 (E): CB 28.935 28.935 29.449 -0.514 RESID 41 (E): H 7.895 7.895 7.882 0.013 RESID 42 (L): N 118.997 118.997 119.781 -0.784 RESID 42 (L): HA 4.036 4.036 3.757 0.279 RESID 42 (L): C 179.072 179.072 178.603 0.469 RESID 42 (L): CA 58.028 58.028 58.664 -0.636 RESID 42 (L): CB 41.053 41.053 41.666 -0.613 RESID 42 (L): H 8.915 8.915 8.577 0.338 RESID 43 (N): N 117.439 117.439 116.279 1.160 RESID 43 (N): HA 4.560 4.560 4.527 0.033 RESID 43 (N): C 177.692 177.692 177.302 0.390 RESID 43 (N): CA 56.224 56.224 56.054 0.170 RESID 43 (N): CB 38.241 38.241 38.126 0.115 RESID 43 (N): H 8.436 8.436 8.045 0.391 RESID 44 (N): N 121.188 121.188 120.866 0.322 RESID 44 (N): HA 4.647 4.647 4.597 0.050 RESID 44 (N): C 178.704 178.704 177.377 1.327 RESID 44 (N): CA 56.233 56.233 55.877 0.356 RESID 44 (N): CB 37.466 37.466 38.422 -0.956 RESID 44 (N): H 8.079 8.079 7.780 0.299 RESID 45 (I): N 124.315 124.315 120.928 3.387 RESID 45 (I): HA 3.985 3.985 3.718 0.267 RESID 45 (I): C 177.925 177.925 177.805 0.120 RESID 45 (I): CA 65.578 65.578 65.565 0.013 RESID 45 (I): CB 38.903 38.903 37.660 1.243 RESID 45 (I): H 8.533 8.533 8.407 0.126 RESID 46 (K): N 119.624 119.624 120.108 -0.484 RESID 46 (K): HA 3.743 3.743 3.917 -0.174 RESID 46 (K): C 177.699 177.699 178.627 -0.928 RESID 46 (K): CA 60.161 60.161 60.435 -0.274 RESID 46 (K): CB 31.420 31.420 32.309 -0.889 RESID 46 (K): H 8.660 8.660 8.307 0.353 RESID 47 (N): N 116.034 116.034 117.853 -1.819 RESID 47 (N): HA 4.468 4.468 4.373 0.095 RESID 47 (N): C 177.768 177.768 177.366 0.402 RESID 47 (N): CA 56.538 56.538 56.727 -0.189 RESID 47 (N): CB 37.882 37.882 38.417 -0.535 RESID 47 (N): H 8.344 8.344 8.301 0.043 RESID 48 (E): N 121.665 121.665 120.204 1.461 RESID 48 (E): HA 4.044 4.044 3.981 0.063 RESID 48 (E): C 179.915 179.915 179.097 0.818 RESID 48 (E): CA 59.444 59.444 59.380 0.064 RESID 48 (E): CB 29.230 29.230 29.844 -0.614 RESID 48 (E): H 8.301 8.301 8.475 -0.174 RESID 49 (Y): N 117.600 117.600 118.658 -1.058 RESID 49 (Y): HA 3.992 3.992 4.412 -0.420 RESID 49 (Y): C 178.275 178.275 178.142 0.133 RESID 49 (Y): CA 64.508 64.508 61.140 3.368 RESID 49 (Y): CB 37.881 37.881 38.735 -0.854 RESID 49 (Y): H 8.581 8.581 8.351 0.230 RESID 50 (L): N 122.126 122.126 121.624 0.502 RESID 50 (L): HA 4.181 4.181 3.793 0.388 RESID 50 (L): C 180.089 180.089 178.612 1.477 RESID 50 (L): CA 59.061 59.061 58.752 0.309 RESID 50 (L): CB 40.096 40.096 41.568 -1.472 RESID 50 (L): H 9.207 9.207 8.857 0.350 RESID 51 (N): N 117.124 117.124 117.226 -0.102 RESID 51 (N): HA 4.535 4.535 4.358 0.177 RESID 51 (N): C 177.522 177.522 177.452 0.070 RESID 51 (N): CA 56.240 56.240 56.565 -0.325 RESID 51 (N): CB 37.898 37.898 38.396 -0.498 RESID 51 (N): H 7.634 7.634 8.307 -0.673 RESID 52 (K): N 119.154 119.154 117.826 1.328 RESID 52 (K): HA 4.037 4.037 4.031 0.006 RESID 52 (K): C 179.905 179.905 177.743 2.162 RESID 52 (K): CA 59.803 59.803 59.199 0.604 RESID 52 (K): CB 33.215 33.215 32.367 0.848 RESID 52 (K): H 7.663 7.663 7.470 0.193 RESID 53 (I): N 121.662 121.662 116.893 4.769 RESID 53 (I): HA 3.532 3.532 3.976 -0.444 RESID 53 (I): C 178.489 178.489 177.716 0.773 RESID 53 (I): CA 65.906 65.906 63.689 2.217 RESID 53 (I): CB 38.249 38.249 38.661 -0.412 RESID 53 (I): H 8.493 8.493 7.792 0.701 RESID 54 (V): N 119.477 119.477 120.215 -0.738 RESID 54 (V): HA 3.647 3.647 3.874 -0.227 RESID 54 (V): C 176.683 176.683 176.963 -0.280 RESID 54 (V): CA 66.643 66.643 64.864 1.779 RESID 54 (V): CB 31.448 31.448 32.149 -0.701 RESID 54 (V): H 7.598 7.598 8.234 -0.636 RESID 55 (E): N 114.467 114.467 118.217 -3.750 RESID 55 (E): HA 4.281 4.281 4.442 -0.161 RESID 55 (E): C 176.914 176.914 175.434 1.480 RESID 55 (E): CA 56.195 56.195 54.663 1.532 RESID 55 (E): CB 30.354 30.354 29.012 1.342 RESID 55 (E): H 7.064 7.064 7.792 -0.728 RESID 56 (S): N 116.806 116.806 114.876 1.930 RESID 56 (S): HA 4.435 4.435 4.399 0.036 RESID 56 (S): C 175.566 175.566 175.132 0.434 RESID 56 (S): CA 60.163 60.163 59.169 0.994 RESID 56 (S): CB 64.439 64.439 63.346 1.093 RESID 56 (S): H 7.504 7.504 7.771 -0.267 RESID 57 (T): N 111.347 111.347 120.918 -9.571 RESID 57 (T): HA 4.539 4.539 4.380 0.159 RESID 57 (T): C 174.424 174.424 174.494 -0.070 RESID 57 (T): CA 61.518 61.518 62.047 -0.529 RESID 57 (T): CB 70.377 70.377 68.912 1.465 RESID 57 (T): H 9.083 9.083 8.520 0.563 RESID 58 (S): N 115.415 115.415 116.793 -1.378 RESID 58 (S): HA 5.059 5.059 4.780 0.279 RESID 58 (S): C 174.278 174.278 174.275 0.003 RESID 58 (S): CA 56.928 56.928 56.996 -0.068 RESID 58 (S): CB 66.570 66.570 65.463 1.107 RESID 58 (S): H 7.689 7.689 7.686 0.003 RESID 59 (E): N 124.305 124.305 127.600 -3.295 RESID 59 (E): HA 3.990 3.990 4.101 -0.111 RESID 59 (E): C 179.113 179.113 177.914 1.199 RESID 59 (E): CA 60.159 60.159 59.267 0.892 RESID 59 (E): CB 29.616 29.616 28.628 0.988 RESID 59 (E): H 9.719 9.719 9.064 0.655 RESID 60 (S): N 115.406 115.406 115.625 -0.219 RESID 60 (S): HA 4.249 4.249 4.308 -0.059 RESID 60 (S): C 177.307 177.307 176.690 0.617 RESID 60 (S): CA 61.259 61.259 60.947 0.312 RESID 60 (S): CB 61.960 61.960 62.535 -0.575 RESID 60 (S): H 8.614 8.614 8.316 0.298 RESID 61 (Q): N 121.656 121.656 122.437 -0.781 RESID 61 (Q): HA 4.107 4.107 4.103 0.004 RESID 61 (Q): C 178.777 178.777 177.874 0.903 RESID 61 (Q): CA 58.743 58.743 58.641 0.102 RESID 61 (Q): CB 28.900 28.900 28.057 0.843 RESID 61 (Q): H 7.669 7.669 8.327 -0.658 RESID 62 (L): N 118.689 118.689 117.889 0.800 RESID 62 (L): HA 4.035 4.035 3.890 0.145 RESID 62 (L): C 178.363 178.363 179.008 -0.645 RESID 62 (L): CA 58.725 58.725 57.673 1.052 RESID 62 (L): CB 41.836 41.836 41.563 0.273 RESID 62 (L): H 7.736 7.736 7.973 -0.237 RESID 63 (Q): N 117.441 117.441 117.058 0.383 RESID 63 (Q): HA 4.078 4.078 4.074 0.004 RESID 63 (Q): C 179.312 179.312 178.407 0.905 RESID 63 (Q): CA 59.062 59.062 58.365 0.697 RESID 63 (Q): CB 27.819 27.819 28.864 -1.046 RESID 63 (Q): H 7.943 7.943 7.526 0.417 RESID 64 (I): N 120.406 120.406 120.120 0.286 RESID 64 (I): HA 3.809 3.809 3.917 -0.108 RESID 64 (I): C 178.734 178.734 177.828 0.906 RESID 64 (I): CA 64.722 64.722 61.522 3.200 RESID 64 (I): CB 37.971 37.971 36.892 1.079 RESID 64 (I): H 7.544 7.544 7.469 0.075 RESID 65 (L): N 120.247 120.247 120.384 -0.137 RESID 65 (L): HA 4.212 4.212 4.129 0.083 RESID 65 (L): C 179.685 179.685 179.499 0.186 RESID 65 (L): CA 58.004 58.004 57.966 0.038 RESID 65 (L): CB 42.553 42.553 41.307 1.246 RESID 65 (L): H 8.361 8.361 8.567 -0.206 RESID 66 (M): N 118.685 118.685 117.571 1.114 RESID 66 (M): HA 3.918 3.918 4.088 -0.170 RESID 66 (M): C 178.906 178.906 178.626 0.280 RESID 66 (M): CA 59.467 59.467 59.182 0.285 RESID 66 (M): CB 33.519 33.519 32.635 0.884 RESID 66 (M): H 8.458 8.458 7.460 0.998 RESID 67 (M): N 118.685 118.685 118.587 0.098 RESID 67 (M): HA 4.098 4.098 4.026 0.072 RESID 67 (M): C 178.781 178.781 178.399 0.382 RESID 67 (M): CA 58.379 58.379 58.983 -0.604 RESID 67 (M): CB 32.031 32.031 32.382 -0.351 RESID 67 (M): H 7.559 7.559 7.782 -0.223 RESID 68 (E): N 122.128 122.128 120.250 1.878 RESID 68 (E): HA 3.990 3.990 3.895 0.095 RESID 68 (E): C 178.803 178.803 178.969 -0.166 RESID 68 (E): CA 59.459 59.459 59.789 -0.330 RESID 68 (E): CB 30.706 30.706 29.540 1.166 RESID 68 (E): H 8.895 8.895 8.591 0.304 RESID 69 (S): N 114.769 114.769 114.830 -0.061 RESID 69 (S): HA 2.872 2.872 3.508 -0.636 RESID 69 (S): C 175.801 175.801 176.579 -0.778 RESID 69 (S): CA 62.000 62.000 61.515 0.485 RESID 69 (S): CB 62.282 62.282 62.479 -0.197 RESID 69 (S): H 8.161 8.161 8.085 0.076 RESID 70 (R): N 120.552 120.552 122.126 -1.574 RESID 70 (R): HA 3.744 3.744 3.660 0.084 RESID 70 (R): C 177.654 177.654 178.630 -0.976 RESID 70 (R): CA 59.793 59.793 59.297 0.496 RESID 70 (R): CB 29.974 29.974 29.495 0.479 RESID 70 (R): H 6.945 6.945 7.770 -0.825 RESID 71 (S): N 113.064 113.064 113.957 -0.893 RESID 71 (S): HA 4.275 4.275 4.197 0.078 RESID 71 (S): C 177.491 177.491 176.177 1.314 RESID 71 (S): CA 61.571 61.571 61.232 0.339 RESID 71 (S): CB 62.710 62.710 62.831 -0.122 RESID 71 (S): H 7.721 7.721 8.016 -0.295 RESID 72 (K): N 121.657 121.657 122.005 -0.348 RESID 72 (K): HA 4.170 4.170 4.037 0.133 RESID 72 (K): C 180.429 180.429 179.015 1.414 RESID 72 (K): CA 58.725 58.725 59.415 -0.690 RESID 72 (K): CB 32.131 32.131 32.381 -0.250 RESID 72 (K): H 8.414 8.414 7.849 0.565 RESID 73 (V): N 123.222 123.222 119.951 3.271 RESID 73 (V): HA 3.598 3.598 3.626 -0.028 RESID 73 (V): C 176.929 176.929 177.487 -0.558 RESID 73 (V): CA 66.975 66.975 67.359 -0.384 RESID 73 (V): CB 31.704 31.704 31.845 -0.141 RESID 73 (V): H 8.421 8.421 8.430 -0.009 RESID 74 (D): N 120.101 120.101 118.231 1.870 RESID 74 (D): HA 4.393 4.393 4.470 -0.077 RESID 74 (D): C 180.001 180.001 178.664 1.337 RESID 74 (D): CA 57.324 57.324 56.858 0.466 RESID 74 (D): CB 39.326 39.326 40.931 -1.605 RESID 74 (D): H 8.674 8.674 8.469 0.205 RESID 75 (E): N 121.349 121.349 120.968 0.381 RESID 75 (E): HA 4.113 4.113 4.188 -0.075 RESID 75 (E): C 178.732 178.732 178.165 0.567 RESID 75 (E): CA 59.083 59.083 59.008 0.075 RESID 75 (E): CB 29.975 29.975 29.335 0.640 RESID 75 (E): H 8.475 8.475 7.750 0.725 RESID 76 (A): N 124.160 124.160 122.782 1.378 RESID 76 (A): HA 4.281 4.281 4.223 0.058 RESID 76 (A): C 179.906 179.906 179.832 0.074 RESID 76 (A): CA 55.530 55.530 55.287 0.243 RESID 76 (A): CB 17.424 17.424 18.117 -0.693 RESID 76 (A): H 7.944 7.944 7.736 0.208 RESID 77 (V): N 117.439 117.439 118.742 -1.303 RESID 77 (V): HA 3.644 3.644 3.564 0.080 RESID 77 (V): C 178.784 178.784 177.800 0.984 RESID 77 (V): CA 66.958 66.958 66.832 0.126 RESID 77 (V): CB 31.807 31.807 30.796 1.011 RESID 77 (V): H 8.204 8.204 8.224 -0.020 RESID 78 (S): N 113.687 113.687 114.369 -0.682 RESID 78 (S): HA 4.266 4.266 4.114 0.152 RESID 78 (S): C 176.762 176.762 176.312 0.450 RESID 78 (S): CA 61.241 61.241 61.486 -0.245 RESID 78 (S): CB 62.678 62.678 63.006 -0.328 RESID 78 (S): H 7.935 7.935 7.936 -0.001 RESID 79 (K): N 121.029 121.029 120.527 0.502 RESID 79 (K): HA 4.070 4.070 4.272 -0.202 RESID 79 (K): C 178.135 178.135 179.327 -1.192 RESID 79 (K): CA 58.723 58.723 58.365 0.358 RESID 79 (K): CB 32.489 32.489 33.053 -0.564 RESID 79 (K): H 7.989 7.989 7.992 -0.003 RESID 80 (F): N 117.437 117.437 120.884 -3.447 RESID 80 (F): HA 4.490 4.490 4.339 0.151 RESID 80 (F): C 176.236 176.236 177.624 -1.388 RESID 80 (F): CA 59.444 59.444 60.712 -1.268 RESID 80 (F): CB 40.032 40.032 38.949 1.083 RESID 80 (F): H 7.838 7.838 8.579 -0.741 RESID 81 (E): N 120.092 120.092 118.066 2.026 RESID 81 (E): HA 4.290 4.290 4.210 0.080 RESID 81 (E): C 175.715 175.715 176.560 -0.845 RESID 81 (E): CA 56.928 56.928 57.999 -1.071 RESID 81 (E): CB 29.997 29.997 29.588 0.409 RESID 81 (E): H 7.864 7.864 8.218 -0.354 N HA C CA CB H RESID 3 (S): 1.456 0.073 1.062 0.563 -0.760 0.056 RESID 4 (E): -1.146 0.043 1.591 -0.585 -0.914 -0.095 RESID 5 (R): 4.135 -0.261 -0.026 1.414 1.145 0.427 RESID 6 (D): -0.176 -0.078 0.688 0.273 -0.399 0.060 RESID 7 (K): 0.347 -0.060 0.530 0.557 0.717 -0.002 RESID 8 (A): -0.715 0.396 -0.571 0.031 0.988 -0.525 RESID 9 (R): 1.391 -0.190 -0.296 0.702 0.304 0.552 RESID 10 (K): -2.250 0.028 -0.262 0.650 0.529 0.291 RESID 11 (E): -0.742 -0.032 1.089 0.442 -0.234 -0.264 RESID 12 (V): 4.807 0.085 0.338 0.441 0.252 0.357 RESID 13 (E): -3.467 -0.091 0.851 0.157 0.625 0.383 RESID 14 (E): -1.946 -0.029 -0.095 0.084 -0.475 0.567 RESID 15 (Y): 1.545 0.229 -0.126 0.275 -0.125 -0.296 RESID 16 (V): -2.181 -0.023 -0.302 1.044 -0.443 -0.368 RESID 17 (K): -0.353 -0.036 1.198 0.533 0.985 -0.212 RESID 18 (K): 0.458 -0.022 0.398 -0.429 -0.319 0.114 RESID 19 (I): 0.961 0.040 -6.122 -1.936 -1.079 0.019 RESID 20 (V): 3.804 -0.177 -0.364 0.763 0.363 0.479 RESID 21 (G): -1.007 ----- 1.336 0.015 ----- 0.016 RESID 22 (E): 0.918 0.106 -0.001 0.020 0.586 -0.238 RESID 23 (S): 0.750 0.200 0.670 0.361 -0.713 -0.071 RESID 24 (Y): -0.483 -0.128 0.242 0.479 -0.351 0.666 RESID 25 (A): 1.718 0.074 1.175 0.256 -0.458 -0.331 RESID 26 (K): -1.920 0.008 0.607 0.334 -0.051 -0.577 RESID 27 (S): -0.641 -0.468 1.366 1.465 -2.622 -0.124 RESID 28 (T): 3.658 -0.181 ----- -0.084 -0.092 -0.552 RESID 29 (K): ----- 0.316 ----- -1.852 0.633 ----- RESID 30 (K): ----- 0.023 ----- 0.300 ----- ----- RESID 31 (R): ----- -0.091 ----- 2.304 1.733 ----- RESID 32 (H): ----- 0.209 -0.480 -0.665 1.190 ----- RESID 33 (T): -4.212 -0.119 0.348 -1.659 -0.186 -0.076 RESID 34 (I): 1.606 0.205 -0.745 -1.504 0.341 -0.549 RESID 35 (T): 0.686 0.192 -1.416 -2.801 0.254 0.414 RESID 36 (V): -1.943 -0.294 -0.484 -0.069 0.972 -0.399 RESID 37 (A): -1.624 0.055 0.650 -0.451 -0.295 -0.656 RESID 38 (L): 2.829 0.157 -0.822 0.394 -1.113 -0.166 RESID 39 (V): -0.062 -0.211 0.106 0.565 -0.019 -0.084 RESID 40 (N): -0.293 0.056 -0.156 0.160 -0.182 -0.334 RESID 41 (E): 0.601 0.137 0.525 0.790 -0.514 0.013 RESID 42 (L): -0.784 0.279 0.469 -0.636 -0.613 0.338 RESID 43 (N): 1.160 0.033 0.390 0.170 0.115 0.391 RESID 44 (N): 0.322 0.050 1.327 0.356 -0.956 0.299 RESID 45 (I): 3.387 0.267 0.120 0.013 1.243 0.126 RESID 46 (K): -0.484 -0.174 -0.928 -0.274 -0.889 0.353 RESID 47 (N): -1.819 0.095 0.402 -0.189 -0.535 0.043 RESID 48 (E): 1.461 0.063 0.818 0.064 -0.614 -0.174 RESID 49 (Y): -1.058 -0.420 0.133 3.368 -0.854 0.230 RESID 50 (L): 0.502 0.388 1.477 0.309 -1.472 0.350 RESID 51 (N): -0.102 0.177 0.070 -0.325 -0.498 -0.673 RESID 52 (K): 1.328 0.006 2.162 0.604 0.848 0.193 RESID 53 (I): 4.769 -0.444 0.773 2.217 -0.412 0.701 RESID 54 (V): -0.738 -0.227 -0.280 1.779 -0.701 -0.636 RESID 55 (E): -3.750 -0.161 1.480 1.532 1.342 -0.728 RESID 56 (S): 1.930 0.036 0.434 0.994 1.093 -0.267 RESID 57 (T): -9.571 0.159 -0.070 -0.529 1.465 0.563 RESID 58 (S): -1.378 0.279 0.003 -0.068 1.107 0.003 RESID 59 (E): -3.295 -0.111 1.199 0.892 0.988 0.655 RESID 60 (S): -0.219 -0.059 0.617 0.312 -0.575 0.298 RESID 61 (Q): -0.781 0.004 0.903 0.102 0.843 -0.658 RESID 62 (L): 0.800 0.145 -0.645 1.052 0.273 -0.237 RESID 63 (Q): 0.383 0.004 0.905 0.697 -1.046 0.417 RESID 64 (I): 0.286 -0.108 0.906 3.200 1.079 0.075 RESID 65 (L): -0.137 0.083 0.186 0.038 1.246 -0.206 RESID 66 (M): 1.114 -0.170 0.280 0.285 0.884 0.998 RESID 67 (M): 0.098 0.072 0.382 -0.604 -0.351 -0.223 RESID 68 (E): 1.878 0.095 -0.166 -0.330 1.166 0.304 RESID 69 (S): -0.061 -0.636 -0.778 0.485 -0.197 0.076 RESID 70 (R): -1.574 0.084 -0.976 0.496 0.479 -0.825 RESID 71 (S): -0.893 0.078 1.314 0.339 -0.122 -0.295 RESID 72 (K): -0.348 0.133 1.414 -0.690 -0.250 0.565 RESID 73 (V): 3.271 -0.028 -0.558 -0.384 -0.141 -0.009 RESID 74 (D): 1.870 -0.077 1.337 0.466 -1.605 0.205 RESID 75 (E): 0.381 -0.075 0.567 0.075 0.640 0.725 RESID 76 (A): 1.378 0.058 0.074 0.243 -0.693 0.208 RESID 77 (V): -1.303 0.080 0.984 0.126 1.011 -0.020 RESID 78 (S): -0.682 0.152 0.450 -0.245 -0.328 -0.001 RESID 79 (K): 0.502 -0.202 -1.192 0.358 -0.564 -0.003 RESID 80 (F): -3.447 0.151 -1.388 -1.268 1.083 -0.741 RESID 81 (E): 2.026 0.080 -0.845 -1.071 0.409 -0.354 DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 76 Average Difference: -0.038 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 81 Average Difference: -0.013 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 76 Average Difference: -0.226 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 80 Average Difference: -0.228 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 78 Average Difference: -0.052 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 76 Average Difference: 0.001 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.353 -1.392 RESID 2 (D): HA 4.440 4.440 4.330 0.110 RESID 2 (D): C 178.594 178.594 177.778 0.816 RESID 2 (D): CA 57.997 57.997 57.400 0.597 RESID 2 (D): CB 40.098 40.098 39.645 0.453 RESID 2 (D): H 8.260 8.260 8.887 -0.627 RESID 3 (S): N 115.401 115.401 114.104 1.297 RESID 3 (S): HA 4.358 4.358 4.173 0.185 RESID 3 (S): C 177.657 177.657 176.552 1.105 RESID 3 (S): CA 60.656 60.656 61.272 -0.616 RESID 3 (S): CB 62.319 62.319 62.871 -0.552 RESID 3 (S): H 8.112 8.112 8.255 -0.143 RESID 4 (E): N 122.287 122.287 123.326 -1.039 RESID 4 (E): HA 4.045 4.045 4.082 -0.037 RESID 4 (E): C 180.035 180.035 178.344 1.691 RESID 4 (E): CA 59.072 59.072 59.407 -0.335 RESID 4 (E): CB 28.538 28.538 29.453 -0.915 RESID 4 (E): H 8.472 8.472 8.377 0.095 RESID 5 (R): N 121.026 121.026 117.708 3.318 RESID 5 (R): HA 3.894 3.894 4.135 -0.241 RESID 5 (R): C 178.298 178.298 178.584 -0.286 RESID 5 (R): CA 60.564 60.564 58.630 1.934 RESID 5 (R): CB 30.681 30.681 29.222 1.459 RESID 5 (R): H 8.771 8.771 8.592 0.179 RESID 6 (D): N 119.775 119.775 120.299 -0.524 RESID 6 (D): HA 4.455 4.455 4.512 -0.057 RESID 6 (D): C 178.676 178.676 177.574 1.102 RESID 6 (D): CA 57.956 57.956 57.365 0.591 RESID 6 (D): CB 40.774 40.774 41.404 -0.630 RESID 6 (D): H 7.889 7.889 8.014 -0.125 RESID 7 (K): N 119.937 119.937 119.400 0.537 RESID 7 (K): HA 4.014 4.014 4.155 -0.141 RESID 7 (K): C 178.977 178.977 178.687 0.290 RESID 7 (K): CA 59.793 59.793 59.032 0.761 RESID 7 (K): CB 32.850 32.850 32.290 0.560 RESID 7 (K): H 7.950 7.950 7.798 0.152 RESID 8 (A): N 122.436 122.436 122.465 -0.029 RESID 8 (A): HA 4.478 4.478 4.124 0.354 RESID 8 (A): C 178.764 178.764 179.153 -0.389 RESID 8 (A): CA 55.168 55.168 55.099 0.069 RESID 8 (A): CB 19.502 19.502 18.540 0.963 RESID 8 (A): H 7.976 7.976 8.723 -0.747 RESID 9 (R): N 118.059 118.059 117.612 0.447 RESID 9 (R): HA 3.801 3.801 4.076 -0.275 RESID 9 (R): C 177.874 177.874 178.438 -0.564 RESID 9 (R): CA 59.794 59.794 59.008 0.786 RESID 9 (R): CB 29.989 29.989 29.743 0.246 RESID 9 (R): H 8.489 8.489 7.687 0.802 RESID 10 (K): N 118.064 118.064 120.296 -2.232 RESID 10 (K): HA 4.138 4.138 4.051 0.087 RESID 10 (K): C 178.619 178.619 178.821 -0.202 RESID 10 (K): CA 59.421 59.421 59.516 -0.095 RESID 10 (K): CB 32.467 32.467 31.987 0.480 RESID 10 (K): H 7.833 7.833 7.644 0.189 RESID 11 (E): N 118.845 118.845 119.292 -0.447 RESID 11 (E): HA 4.107 4.107 4.066 0.041 RESID 11 (E): C 180.137 180.137 179.115 1.022 RESID 11 (E): CA 59.803 59.803 59.539 0.264 RESID 11 (E): CB 29.248 29.248 29.319 -0.071 RESID 11 (E): H 7.991 7.991 8.263 -0.272 RESID 12 (V): N 120.562 120.562 115.623 4.939 RESID 12 (V): HA 3.851 3.851 3.794 0.057 RESID 12 (V): C 178.182 178.182 177.781 0.401 RESID 12 (V): CA 66.625 66.625 66.212 0.413 RESID 12 (V): CB 31.784 31.784 30.773 1.011 RESID 12 (V): H 8.173 8.173 7.607 0.566 RESID 13 (E): N 117.912 117.912 120.746 -2.834 RESID 13 (E): HA 3.841 3.841 4.070 -0.229 RESID 13 (E): C 179.959 179.959 179.428 0.531 RESID 13 (E): CA 60.498 60.498 59.827 0.671 RESID 13 (E): CB 30.014 30.014 29.321 0.693 RESID 13 (E): H 8.624 8.624 7.823 0.801 RESID 14 (E): N 117.909 117.909 120.656 -2.747 RESID 14 (E): HA 4.025 4.025 4.125 -0.100 RESID 14 (E): C 179.020 179.020 178.855 0.165 RESID 14 (E): CA 59.442 59.442 59.196 0.246 RESID 14 (E): CB 29.257 29.257 29.381 -0.124 RESID 14 (E): H 8.904 8.904 8.578 0.326 RESID 15 (Y): N 122.592 122.592 121.230 1.362 RESID 15 (Y): HA 4.359 4.359 4.237 0.122 RESID 15 (Y): C 177.581 177.581 177.745 -0.164 RESID 15 (Y): CA 62.430 62.430 61.842 0.588 RESID 15 (Y): CB 38.541 38.541 38.675 -0.134 RESID 15 (Y): H 8.170 8.170 7.959 0.211 RESID 16 (V): N 116.497 116.497 119.299 -2.802 RESID 16 (V): HA 3.386 3.386 3.481 -0.095 RESID 16 (V): C 177.221 177.221 177.447 -0.226 RESID 16 (V): CA 68.053 68.053 67.114 0.939 RESID 16 (V): CB 31.427 31.427 31.522 -0.095 RESID 16 (V): H 7.953 7.953 8.500 -0.547 RESID 17 (K): N 118.530 118.530 118.973 -0.443 RESID 17 (K): HA 3.922 3.922 3.965 -0.043 RESID 17 (K): C 179.742 179.742 178.576 1.166 RESID 17 (K): CA 60.145 60.145 59.481 0.664 RESID 17 (K): CB 32.827 32.827 31.779 1.048 RESID 17 (K): H 8.274 8.274 8.033 0.241 RESID 18 (K): N 121.031 121.031 121.238 -0.207 RESID 18 (K): HA 4.018 4.018 4.030 -0.012 RESID 18 (K): C 178.962 178.962 178.481 0.481 RESID 18 (K): CA 59.085 59.085 59.481 -0.396 RESID 18 (K): CB 32.132 32.132 32.404 -0.272 RESID 18 (K): H 7.946 7.946 7.370 0.576 RESID 19 (I): N 120.718 120.718 119.818 0.900 RESID 19 (I): HA 3.727 3.727 3.716 0.011 RESID 19 (I): C 172.120 172.120 178.377 -6.257 RESID 19 (I): CA 62.128 62.128 64.209 -2.081 RESID 19 (I): CB 35.988 35.988 36.898 -0.910 RESID 19 (I): H 7.796 7.796 7.999 -0.203 RESID 20 (V): N 124.792 124.792 120.538 4.254 RESID 20 (V): HA 3.312 3.312 3.611 -0.299 RESID 20 (V): C 177.873 177.873 178.376 -0.503 RESID 20 (V): CA 67.738 67.738 66.912 0.826 RESID 20 (V): CB 31.772 31.772 30.794 0.978 RESID 20 (V): H 9.190 9.190 8.712 0.478 RESID 21 (G): N 106.034 106.034 107.642 -1.608 RESID 21 (G): C 177.470 177.470 176.428 1.042 RESID 21 (G): CA 47.226 47.226 47.395 -0.169 RESID 21 (G): H 8.117 8.117 8.299 -0.182 RESID 22 (E): N 122.282 122.282 120.914 1.368 RESID 22 (E): HA 4.104 4.104 4.079 0.025 RESID 22 (E): C 178.827 178.827 178.887 -0.060 RESID 22 (E): CA 59.016 59.016 58.708 0.308 RESID 22 (E): CB 29.619 29.619 29.049 0.570 RESID 22 (E): H 8.197 8.197 8.335 -0.138 RESID 23 (S): N 116.812 116.812 117.021 -0.209 RESID 23 (S): HA 4.201 4.201 4.020 0.181 RESID 23 (S): C 177.084 177.084 176.307 0.777 RESID 23 (S): CA 61.998 61.998 61.694 0.304 RESID 23 (S): CB 62.105 62.105 62.911 -0.806 RESID 23 (S): H 8.285 8.285 8.315 -0.030 RESID 24 (Y): N 120.879 120.879 120.831 0.048 RESID 24 (Y): HA 4.396 4.396 4.147 0.249 RESID 24 (Y): C 178.846 178.846 177.526 1.320 RESID 24 (Y): CA 61.189 61.189 61.391 -0.202 RESID 24 (Y): CB 37.866 37.866 38.300 -0.434 RESID 24 (Y): H 8.254 8.254 8.276 -0.022 RESID 25 (A): N 122.124 122.124 119.806 2.318 RESID 25 (A): HA 4.251 4.251 4.222 0.029 RESID 25 (A): C 178.999 178.999 178.298 0.701 RESID 25 (A): CA 54.608 54.608 54.074 0.534 RESID 25 (A): CB 18.108 18.108 18.930 -0.822 RESID 25 (A): H 8.018 8.018 7.447 0.571 RESID 26 (K): N 115.251 115.251 117.725 -2.474 RESID 26 (K): HA 4.459 4.459 4.280 0.179 RESID 26 (K): C 176.598 176.598 177.788 -1.190 RESID 26 (K): CA 56.209 56.209 56.609 -0.400 RESID 26 (K): CB 33.191 33.191 33.411 -0.220 RESID 26 (K): H 7.533 7.533 7.676 -0.143 RESID 27 (S): N 115.400 115.400 118.425 -3.025 RESID 27 (S): HA 4.332 4.332 4.170 0.162 RESID 27 (S): C 174.768 174.768 173.539 1.229 RESID 27 (S): CA 58.808 58.808 60.542 -1.734 RESID 27 (S): CB 63.397 63.397 63.576 -0.179 RESID 27 (S): H 7.570 7.570 8.019 -0.449 RESID 28 (T): N 114.468 114.468 118.648 -4.180 RESID 28 (T): HA 4.649 4.649 4.740 -0.091 RESID 28 (T): CA 60.242 60.242 61.153 -0.911 RESID 28 (T): CB 71.544 71.544 71.824 -0.280 RESID 28 (T): H 7.725 7.725 8.428 -0.703 RESID 29 (K): HA 4.300 4.300 3.989 0.311 RESID 29 (K): CA 57.974 57.974 59.083 -1.109 RESID 29 (K): CB 32.820 32.820 32.040 0.780 RESID 30 (K): HA 4.154 4.154 4.159 -0.005 RESID 30 (K): CA 58.725 58.725 57.839 0.886 RESID 31 (R): HA 4.533 4.533 4.661 -0.128 RESID 31 (R): CA 56.137 56.137 55.324 0.813 RESID 31 (R): CB 31.003 31.003 30.317 0.686 RESID 32 (H): HA 4.570 4.570 4.261 0.309 RESID 32 (H): C 176.136 176.136 176.374 -0.238 RESID 32 (H): CA 58.689 58.689 60.239 -1.550 RESID 32 (H): CB 30.731 30.731 30.307 0.424 RESID 33 (T): N 111.162 111.162 113.899 -2.737 RESID 33 (T): HA 3.976 3.976 4.010 -0.034 RESID 33 (T): C 176.807 176.807 176.541 0.266 RESID 33 (T): CA 65.194 65.194 65.796 -0.602 RESID 33 (T): CB 68.428 68.428 68.252 0.176 RESID 33 (T): H 8.355 8.355 8.347 0.008 RESID 34 (I): N 123.220 123.220 121.954 1.266 RESID 34 (I): HA 4.047 4.047 3.843 0.204 RESID 34 (I): C 176.944 176.944 177.658 -0.714 RESID 34 (I): CA 63.746 63.746 64.698 -0.952 RESID 34 (I): CB 37.905 37.905 37.493 0.412 RESID 34 (I): H 7.824 7.824 7.809 0.015 RESID 35 (T): N 118.694 118.694 117.756 0.938 RESID 35 (T): HA 4.103 4.103 3.793 0.310 RESID 35 (T): C 175.385 175.385 176.274 -0.889 RESID 35 (T): CA 63.339 63.339 67.390 -4.051 RESID 35 (T): CB 68.428 68.428 68.244 0.184 RESID 35 (T): H 8.053 8.053 7.645 0.408 RESID 36 (V): N 120.252 120.252 120.993 -0.741 RESID 36 (V): HA 3.494 3.494 3.530 -0.036 RESID 36 (V): C 177.667 177.667 176.939 0.728 RESID 36 (V): CA 66.312 66.312 65.293 1.019 RESID 36 (V): CB 31.787 31.787 31.315 0.472 RESID 36 (V): H 8.148 8.148 7.644 0.504 RESID 37 (A): N 121.815 121.815 123.238 -1.423 RESID 37 (A): HA 4.168 4.168 4.039 0.129 RESID 37 (A): C 180.404 180.404 179.243 1.161 RESID 37 (A): CA 55.062 55.062 55.405 -0.343 RESID 37 (A): CB 18.114 18.114 18.305 -0.191 RESID 37 (A): H 7.526 7.526 7.949 -0.423 RESID 38 (L): N 122.124 122.124 119.375 2.749 RESID 38 (L): HA 3.574 3.574 3.480 0.094 RESID 38 (L): C 177.815 177.815 178.562 -0.747 RESID 38 (L): CA 57.671 57.671 57.123 0.548 RESID 38 (L): CB 40.383 40.383 41.250 -0.867 RESID 38 (L): H 7.987 7.987 7.853 0.134 RESID 39 (V): N 119.627 119.627 119.334 0.293 RESID 39 (V): HA 3.295 3.295 3.450 -0.155 RESID 39 (V): C 178.084 178.084 177.899 0.185 RESID 39 (V): CA 67.710 67.710 66.677 1.033 RESID 39 (V): CB 31.393 31.393 30.683 0.710 RESID 39 (V): H 8.410 8.410 8.453 -0.043 RESID 40 (N): N 117.904 117.904 118.754 -0.850 RESID 40 (N): HA 4.528 4.528 4.420 0.108 RESID 40 (N): C 177.814 177.814 177.765 0.049 RESID 40 (N): CA 56.214 56.214 56.785 -0.571 RESID 40 (N): CB 37.990 37.990 38.409 -0.419 RESID 40 (N): H 8.211 8.211 8.152 0.059 RESID 41 (E): N 122.117 122.117 121.624 0.493 RESID 41 (E): HA 4.330 4.330 4.110 0.220 RESID 41 (E): C 179.186 179.186 178.710 0.476 RESID 41 (E): CA 59.444 59.444 59.037 0.407 RESID 41 (E): CB 28.935 28.935 29.381 -0.446 RESID 41 (E): H 7.895 7.895 7.978 -0.083 RESID 42 (L): N 118.997 118.997 119.186 -0.189 RESID 42 (L): HA 4.036 4.036 3.794 0.242 RESID 42 (L): C 179.072 179.072 178.734 0.338 RESID 42 (L): CA 58.028 58.028 58.554 -0.526 RESID 42 (L): CB 41.053 41.053 41.711 -0.658 RESID 42 (L): H 8.915 8.915 8.503 0.412 RESID 43 (N): N 117.439 117.439 117.094 0.345 RESID 43 (N): HA 4.560 4.560 4.471 0.089 RESID 43 (N): C 177.692 177.692 177.719 -0.027 RESID 43 (N): CA 56.224 56.224 56.184 0.040 RESID 43 (N): CB 38.241 38.241 38.109 0.132 RESID 43 (N): H 8.436 8.436 7.998 0.438 RESID 44 (N): N 121.188 121.188 120.810 0.378 RESID 44 (N): HA 4.647 4.647 4.593 0.054 RESID 44 (N): C 178.704 178.704 177.517 1.187 RESID 44 (N): CA 56.233 56.233 56.017 0.216 RESID 44 (N): CB 37.466 37.466 38.391 -0.925 RESID 44 (N): H 8.079 8.079 8.117 -0.038 RESID 45 (I): N 124.315 124.315 120.688 3.627 RESID 45 (I): HA 3.985 3.985 3.726 0.259 RESID 45 (I): C 177.925 177.925 177.796 0.129 RESID 45 (I): CA 65.578 65.578 65.555 0.023 RESID 45 (I): CB 38.903 38.903 37.574 1.329 RESID 45 (I): H 8.533 8.533 8.154 0.379 RESID 46 (K): N 119.624 119.624 120.720 -1.096 RESID 46 (K): HA 3.743 3.743 3.932 -0.189 RESID 46 (K): C 177.699 177.699 178.914 -1.215 RESID 46 (K): CA 60.161 60.161 60.309 -0.147 RESID 46 (K): CB 31.420 31.420 32.270 -0.850 RESID 46 (K): H 8.660 8.660 8.018 0.642 RESID 47 (N): N 116.034 116.034 117.585 -1.551 RESID 47 (N): HA 4.468 4.468 4.452 0.016 RESID 47 (N): C 177.768 177.768 177.800 -0.032 RESID 47 (N): CA 56.538 56.538 56.238 0.300 RESID 47 (N): CB 37.882 37.882 38.189 -0.307 RESID 47 (N): H 8.344 8.344 8.347 -0.003 RESID 48 (E): N 121.665 121.665 120.944 0.721 RESID 48 (E): HA 4.044 4.044 4.010 0.034 RESID 48 (E): C 179.915 179.915 179.109 0.806 RESID 48 (E): CA 59.444 59.444 59.580 -0.135 RESID 48 (E): CB 29.230 29.230 29.597 -0.367 RESID 48 (E): H 8.301 8.301 8.118 0.183 RESID 49 (Y): N 117.600 117.600 118.942 -1.342 RESID 49 (Y): HA 3.992 3.992 4.335 -0.343 RESID 49 (Y): C 178.275 178.275 178.327 -0.052 RESID 49 (Y): CA 64.508 64.508 61.779 2.729 RESID 49 (Y): CB 37.881 37.881 38.537 -0.656 RESID 49 (Y): H 8.581 8.581 8.578 0.003 RESID 50 (L): N 122.126 122.126 120.436 1.690 RESID 50 (L): HA 4.181 4.181 3.825 0.356 RESID 50 (L): C 180.089 180.089 179.098 0.991 RESID 50 (L): CA 59.061 59.061 58.640 0.421 RESID 50 (L): CB 40.096 40.096 41.492 -1.396 RESID 50 (L): H 9.207 9.207 8.933 0.274 RESID 51 (N): N 117.124 117.124 117.306 -0.182 RESID 51 (N): HA 4.535 4.535 4.462 0.073 RESID 51 (N): C 177.522 177.522 177.408 0.114 RESID 51 (N): CA 56.240 56.240 56.378 -0.138 RESID 51 (N): CB 37.898 37.898 38.540 -0.642 RESID 51 (N): H 7.634 7.634 7.965 -0.331 RESID 52 (K): N 119.154 119.154 119.403 -0.249 RESID 52 (K): HA 4.037 4.037 3.982 0.055 RESID 52 (K): C 179.905 179.905 178.125 1.780 RESID 52 (K): CA 59.803 59.803 59.394 0.409 RESID 52 (K): CB 33.215 33.215 32.330 0.885 RESID 52 (K): H 7.663 7.663 7.831 -0.168 RESID 53 (I): N 121.662 121.662 118.093 3.569 RESID 53 (I): HA 3.532 3.532 3.777 -0.245 RESID 53 (I): C 178.489 178.489 177.911 0.578 RESID 53 (I): CA 65.906 65.906 64.583 1.323 RESID 53 (I): CB 38.249 38.249 38.364 -0.115 RESID 53 (I): H 8.493 8.493 8.090 0.403 RESID 54 (V): N 119.477 119.477 120.048 -0.571 RESID 54 (V): HA 3.647 3.647 3.745 -0.099 RESID 54 (V): C 176.683 176.683 176.945 -0.262 RESID 54 (V): CA 66.643 66.643 65.122 1.521 RESID 54 (V): CB 31.448 31.448 31.413 0.035 RESID 54 (V): H 7.598 7.598 7.689 -0.091 RESID 55 (E): N 114.467 114.467 118.883 -4.416 RESID 55 (E): HA 4.281 4.281 4.271 0.010 RESID 55 (E): C 176.914 176.914 176.279 0.635 RESID 55 (E): CA 56.195 56.195 56.293 -0.098 RESID 55 (E): CB 30.354 30.354 29.961 0.393 RESID 55 (E): H 7.064 7.064 7.660 -0.596 RESID 56 (S): N 116.806 116.806 114.246 2.560 RESID 56 (S): HA 4.435 4.435 4.445 -0.010 RESID 56 (S): C 175.566 175.566 174.361 1.205 RESID 56 (S): CA 60.163 60.163 58.884 1.279 RESID 56 (S): CB 64.439 64.439 63.901 0.538 RESID 56 (S): H 7.504 7.504 7.450 0.054 RESID 57 (T): N 111.347 111.347 116.501 -5.154 RESID 57 (T): HA 4.539 4.539 4.441 0.098 RESID 57 (T): C 174.424 174.424 174.259 0.165 RESID 57 (T): CA 61.518 61.518 62.443 -0.925 RESID 57 (T): CB 70.377 70.377 69.580 0.797 RESID 57 (T): H 9.083 9.083 8.484 0.599 RESID 58 (S): N 115.415 115.415 116.590 -1.175 RESID 58 (S): HA 5.059 5.059 4.769 0.290 RESID 58 (S): C 174.278 174.278 174.206 0.072 RESID 58 (S): CA 56.928 56.928 57.285 -0.356 RESID 58 (S): CB 66.570 66.570 65.679 0.891 RESID 58 (S): H 7.689 7.689 7.729 -0.040 RESID 59 (E): N 124.305 124.305 126.871 -2.566 RESID 59 (E): HA 3.990 3.990 3.912 0.078 RESID 59 (E): C 179.113 179.113 177.603 1.510 RESID 59 (E): CA 60.159 60.159 59.590 0.569 RESID 59 (E): CB 29.616 29.616 28.989 0.626 RESID 59 (E): H 9.719 9.719 9.097 0.622 RESID 60 (S): N 115.406 115.406 115.474 -0.068 RESID 60 (S): HA 4.249 4.249 4.088 0.161 RESID 60 (S): C 177.307 177.307 176.817 0.490 RESID 60 (S): CA 61.259 61.259 60.915 0.344 RESID 60 (S): CB 61.960 61.960 62.514 -0.554 RESID 60 (S): H 8.614 8.614 8.159 0.455 RESID 61 (Q): N 121.656 121.656 122.172 -0.516 RESID 61 (Q): HA 4.107 4.107 4.193 -0.086 RESID 61 (Q): C 178.777 178.777 178.227 0.550 RESID 61 (Q): CA 58.743 58.743 58.223 0.520 RESID 61 (Q): CB 28.900 28.900 28.193 0.707 RESID 61 (Q): H 7.669 7.669 7.871 -0.202 RESID 62 (L): N 118.689 118.689 120.403 -1.714 RESID 62 (L): HA 4.035 4.035 3.900 0.135 RESID 62 (L): C 178.363 178.363 179.229 -0.866 RESID 62 (L): CA 58.725 58.725 57.958 0.767 RESID 62 (L): CB 41.836 41.836 41.681 0.155 RESID 62 (L): H 7.736 7.736 8.256 -0.520 RESID 63 (Q): N 117.441 117.441 117.633 -0.192 RESID 63 (Q): HA 4.078 4.078 4.002 0.076 RESID 63 (Q): C 179.312 179.312 178.669 0.643 RESID 63 (Q): CA 59.062 59.062 58.736 0.326 RESID 63 (Q): CB 27.819 27.819 28.812 -0.993 RESID 63 (Q): H 7.943 7.943 7.715 0.228 RESID 64 (I): N 120.406 120.406 119.829 0.577 RESID 64 (I): HA 3.809 3.809 3.907 -0.098 RESID 64 (I): C 178.734 178.734 177.969 0.765 RESID 64 (I): CA 64.722 64.722 61.724 2.998 RESID 64 (I): CB 37.971 37.971 36.825 1.146 RESID 64 (I): H 7.544 7.544 7.641 -0.097 RESID 65 (L): N 120.247 120.247 119.903 0.344 RESID 65 (L): HA 4.212 4.212 4.033 0.179 RESID 65 (L): C 179.685 179.685 179.071 0.614 RESID 65 (L): CA 58.004 58.004 58.083 -0.079 RESID 65 (L): CB 42.553 42.553 41.326 1.227 RESID 65 (L): H 8.361 8.361 8.546 -0.185 RESID 66 (M): N 118.685 118.685 117.773 0.912 RESID 66 (M): HA 3.918 3.918 4.027 -0.109 RESID 66 (M): C 178.906 178.906 178.518 0.388 RESID 66 (M): CA 59.467 59.467 59.521 -0.054 RESID 66 (M): CB 33.519 33.519 32.373 1.145 RESID 66 (M): H 8.458 8.458 7.424 1.034 RESID 67 (M): N 118.685 118.685 118.372 0.313 RESID 67 (M): HA 4.098 4.098 3.996 0.102 RESID 67 (M): C 178.781 178.781 178.567 0.214 RESID 67 (M): CA 58.379 58.379 59.090 -0.710 RESID 67 (M): CB 32.031 32.031 32.107 -0.076 RESID 67 (M): H 7.559 7.559 7.600 -0.041 RESID 68 (E): N 122.128 122.128 120.064 2.064 RESID 68 (E): HA 3.990 3.990 3.944 0.046 RESID 68 (E): C 178.803 178.803 179.020 -0.217 RESID 68 (E): CA 59.459 59.459 59.877 -0.418 RESID 68 (E): CB 30.706 30.706 29.212 1.494 RESID 68 (E): H 8.895 8.895 8.729 0.166 RESID 69 (S): N 114.769 114.769 114.521 0.248 RESID 69 (S): HA 2.872 2.872 3.573 -0.701 RESID 69 (S): C 175.801 175.801 176.868 -1.067 RESID 69 (S): CA 62.000 62.000 60.706 1.294 RESID 69 (S): CB 62.282 62.282 62.669 -0.387 RESID 69 (S): H 8.161 8.161 7.939 0.222 RESID 70 (R): N 120.552 120.552 121.400 -0.848 RESID 70 (R): HA 3.744 3.744 3.950 -0.206 RESID 70 (R): C 177.654 177.654 178.409 -0.755 RESID 70 (R): CA 59.793 59.793 59.553 0.240 RESID 70 (R): CB 29.974 29.974 29.686 0.288 RESID 70 (R): H 6.945 6.945 8.229 -1.284 RESID 71 (S): N 113.064 113.064 115.190 -2.126 RESID 71 (S): HA 4.275 4.275 4.072 0.203 RESID 71 (S): C 177.491 177.491 176.340 1.151 RESID 71 (S): CA 61.571 61.571 62.023 -0.452 RESID 71 (S): CB 62.710 62.710 62.880 -0.170 RESID 71 (S): H 7.721 7.721 8.421 -0.700 RESID 72 (K): N 121.657 121.657 121.099 0.558 RESID 72 (K): HA 4.170 4.170 4.090 0.080 RESID 72 (K): C 180.429 180.429 179.214 1.215 RESID 72 (K): CA 58.725 58.725 59.005 -0.280 RESID 72 (K): CB 32.131 32.131 32.417 -0.286 RESID 72 (K): H 8.414 8.414 8.009 0.405 RESID 73 (V): N 123.222 123.222 121.263 1.959 RESID 73 (V): HA 3.598 3.598 3.524 0.074 RESID 73 (V): C 176.929 176.929 177.231 -0.302 RESID 73 (V): CA 66.975 66.975 67.309 -0.334 RESID 73 (V): CB 31.704 31.704 31.912 -0.208 RESID 73 (V): H 8.421 8.421 8.001 0.420 RESID 74 (D): N 120.101 120.101 119.676 0.425 RESID 74 (D): HA 4.393 4.393 4.377 0.016 RESID 74 (D): C 180.001 180.001 178.404 1.597 RESID 74 (D): CA 57.324 57.324 57.642 -0.318 RESID 74 (D): CB 39.326 39.326 40.918 -1.592 RESID 74 (D): H 8.674 8.674 8.406 0.268 RESID 75 (E): N 121.349 121.349 120.237 1.112 RESID 75 (E): HA 4.113 4.113 4.115 -0.002 RESID 75 (E): C 178.732 178.732 178.494 0.238 RESID 75 (E): CA 59.083 59.083 59.324 -0.241 RESID 75 (E): CB 29.975 29.975 29.423 0.552 RESID 75 (E): H 8.475 8.475 8.520 -0.045 RESID 76 (A): N 124.160 124.160 122.084 2.076 RESID 76 (A): HA 4.281 4.281 4.167 0.114 RESID 76 (A): C 179.906 179.906 179.743 0.163 RESID 76 (A): CA 55.530 55.530 55.135 0.395 RESID 76 (A): CB 17.424 17.424 18.494 -1.070 RESID 76 (A): H 7.944 7.944 7.707 0.237 RESID 77 (V): N 117.439 117.439 119.105 -1.666 RESID 77 (V): HA 3.644 3.644 3.475 0.169 RESID 77 (V): C 178.784 178.784 177.944 0.840 RESID 77 (V): CA 66.958 66.958 66.928 0.030 RESID 77 (V): CB 31.807 31.807 31.681 0.126 RESID 77 (V): H 8.204 8.204 8.354 -0.150 RESID 78 (S): N 113.687 113.687 114.646 -0.959 RESID 78 (S): HA 4.266 4.266 4.088 0.178 RESID 78 (S): C 176.762 176.762 176.032 0.730 RESID 78 (S): CA 61.241 61.241 61.993 -0.752 RESID 78 (S): CB 62.678 62.678 63.067 -0.389 RESID 78 (S): H 7.935 7.935 8.408 -0.473 RESID 79 (K): N 121.029 121.029 120.701 0.328 RESID 79 (K): HA 4.070 4.070 4.059 0.011 RESID 79 (K): C 178.135 178.135 178.173 -0.038 RESID 79 (K): CA 58.723 58.723 59.108 -0.385 RESID 79 (K): CB 32.489 32.489 32.608 -0.119 RESID 79 (K): H 7.989 7.989 8.142 -0.153 RESID 80 (F): N 117.437 117.437 116.050 1.387 RESID 80 (F): HA 4.490 4.490 4.555 -0.065 RESID 80 (F): C 176.236 176.236 176.571 -0.335 RESID 80 (F): CA 59.444 59.444 59.921 -0.477 RESID 80 (F): CB 40.032 40.032 39.953 0.079 RESID 80 (F): H 7.838 7.838 7.763 0.075 RESID 81 (E): N 120.092 120.092 117.594 2.498 RESID 81 (E): HA 4.290 4.290 4.278 0.012 RESID 81 (E): C 175.715 175.715 177.225 -1.510 RESID 81 (E): CA 56.928 56.928 57.164 -0.236 RESID 81 (E): CB 29.997 29.997 29.948 0.049 RESID 81 (E): H 7.864 7.864 8.421 -0.557 N HA C CA CB H RESID 3 (S): 1.297 0.185 1.105 -0.616 -0.552 -0.143 RESID 4 (E): -1.039 -0.037 1.691 -0.335 -0.915 0.095 RESID 5 (R): 3.318 -0.241 -0.286 1.934 1.459 0.179 RESID 6 (D): -0.524 -0.057 1.102 0.591 -0.630 -0.125 RESID 7 (K): 0.537 -0.141 0.290 0.761 0.560 0.152 RESID 8 (A): -0.029 0.354 -0.389 0.069 0.963 -0.747 RESID 9 (R): 0.447 -0.275 -0.564 0.786 0.246 0.802 RESID 10 (K): -2.232 0.087 -0.202 -0.095 0.480 0.189 RESID 11 (E): -0.447 0.041 1.022 0.264 -0.071 -0.272 RESID 12 (V): 4.939 0.057 0.401 0.413 1.011 0.566 RESID 13 (E): -2.834 -0.229 0.531 0.671 0.693 0.801 RESID 14 (E): -2.747 -0.100 0.165 0.246 -0.124 0.326 RESID 15 (Y): 1.362 0.122 -0.164 0.588 -0.134 0.211 RESID 16 (V): -2.802 -0.095 -0.226 0.939 -0.095 -0.547 RESID 17 (K): -0.443 -0.043 1.166 0.664 1.048 0.241 RESID 18 (K): -0.207 -0.012 0.481 -0.396 -0.272 0.576 RESID 19 (I): 0.900 0.011 -6.257 -2.081 -0.910 -0.203 RESID 20 (V): 4.254 -0.299 -0.503 0.826 0.978 0.478 RESID 21 (G): -1.608 ----- 1.042 -0.169 ----- -0.182 RESID 22 (E): 1.368 0.025 -0.060 0.308 0.570 -0.138 RESID 23 (S): -0.209 0.181 0.777 0.304 -0.806 -0.030 RESID 24 (Y): 0.048 0.249 1.320 -0.202 -0.434 -0.022 RESID 25 (A): 2.318 0.029 0.701 0.534 -0.822 0.571 RESID 26 (K): -2.474 0.179 -1.190 -0.400 -0.220 -0.143 RESID 27 (S): -3.025 0.162 1.229 -1.734 -0.179 -0.449 RESID 28 (T): -4.180 -0.091 ----- -0.911 -0.280 -0.703 RESID 29 (K): ----- 0.311 ----- -1.109 0.780 ----- RESID 30 (K): ----- -0.005 ----- 0.886 ----- ----- RESID 31 (R): ----- -0.128 ----- 0.813 0.686 ----- RESID 32 (H): ----- 0.309 -0.238 -1.550 0.424 ----- RESID 33 (T): -2.737 -0.034 0.266 -0.602 0.176 0.008 RESID 34 (I): 1.266 0.204 -0.714 -0.952 0.412 0.015 RESID 35 (T): 0.938 0.310 -0.889 -4.051 0.184 0.408 RESID 36 (V): -0.741 -0.036 0.728 1.019 0.472 0.504 RESID 37 (A): -1.423 0.129 1.161 -0.343 -0.191 -0.423 RESID 38 (L): 2.749 0.094 -0.747 0.548 -0.867 0.134 RESID 39 (V): 0.293 -0.155 0.185 1.033 0.710 -0.043 RESID 40 (N): -0.850 0.108 0.049 -0.571 -0.419 0.059 RESID 41 (E): 0.493 0.220 0.476 0.407 -0.446 -0.083 RESID 42 (L): -0.189 0.242 0.338 -0.526 -0.658 0.412 RESID 43 (N): 0.345 0.089 -0.027 0.040 0.132 0.438 RESID 44 (N): 0.378 0.054 1.187 0.216 -0.925 -0.038 RESID 45 (I): 3.627 0.259 0.129 0.023 1.329 0.379 RESID 46 (K): -1.096 -0.189 -1.215 -0.147 -0.850 0.642 RESID 47 (N): -1.551 0.016 -0.032 0.300 -0.307 -0.003 RESID 48 (E): 0.721 0.034 0.806 -0.135 -0.367 0.183 RESID 49 (Y): -1.342 -0.343 -0.052 2.729 -0.656 0.003 RESID 50 (L): 1.690 0.356 0.991 0.421 -1.396 0.274 RESID 51 (N): -0.182 0.073 0.114 -0.138 -0.642 -0.331 RESID 52 (K): -0.249 0.055 1.780 0.409 0.885 -0.168 RESID 53 (I): 3.569 -0.245 0.578 1.323 -0.115 0.403 RESID 54 (V): -0.571 -0.099 -0.262 1.521 0.035 -0.091 RESID 55 (E): -4.416 0.010 0.635 -0.098 0.393 -0.596 RESID 56 (S): 2.560 -0.010 1.205 1.279 0.538 0.054 RESID 57 (T): -5.154 0.098 0.165 -0.925 0.797 0.599 RESID 58 (S): -1.175 0.290 0.072 -0.356 0.891 -0.040 RESID 59 (E): -2.566 0.078 1.510 0.569 0.626 0.622 RESID 60 (S): -0.068 0.161 0.490 0.344 -0.554 0.455 RESID 61 (Q): -0.516 -0.086 0.550 0.520 0.707 -0.202 RESID 62 (L): -1.714 0.135 -0.866 0.767 0.155 -0.520 RESID 63 (Q): -0.192 0.076 0.643 0.326 -0.993 0.228 RESID 64 (I): 0.577 -0.098 0.765 2.998 1.146 -0.097 RESID 65 (L): 0.344 0.179 0.614 -0.079 1.227 -0.185 RESID 66 (M): 0.912 -0.109 0.388 -0.054 1.145 1.034 RESID 67 (M): 0.313 0.102 0.214 -0.710 -0.076 -0.041 RESID 68 (E): 2.064 0.046 -0.217 -0.418 1.494 0.166 RESID 69 (S): 0.248 -0.701 -1.067 1.294 -0.387 0.222 RESID 70 (R): -0.848 -0.206 -0.755 0.240 0.288 -1.284 RESID 71 (S): -2.126 0.203 1.151 -0.452 -0.170 -0.700 RESID 72 (K): 0.558 0.080 1.215 -0.280 -0.286 0.405 RESID 73 (V): 1.959 0.074 -0.302 -0.334 -0.208 0.420 RESID 74 (D): 0.425 0.016 1.597 -0.318 -1.592 0.268 RESID 75 (E): 1.112 -0.002 0.238 -0.241 0.552 -0.045 RESID 76 (A): 2.076 0.114 0.163 0.395 -1.070 0.237 RESID 77 (V): -1.666 0.169 0.840 0.030 0.126 -0.150 RESID 78 (S): -0.959 0.178 0.730 -0.752 -0.389 -0.473 RESID 79 (K): 0.328 0.011 -0.038 -0.385 -0.119 -0.153 RESID 80 (F): 1.387 -0.065 -0.335 -0.477 0.079 0.075 RESID 81 (E): 2.498 0.012 -1.510 -0.236 0.049 -0.557 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 76 Average Difference: 0.057 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 81 Average Difference: -0.040 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 76 Average Difference: -0.220 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 80 Average Difference: -0.097 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.697 ppm Count: 78 Average Difference: -0.061 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 76 Average Difference: -0.043 +/- 0.414 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.394 -1.433 RESID 2 (D): HA 4.440 4.440 4.380 0.060 RESID 2 (D): C 178.594 178.594 178.015 0.579 RESID 2 (D): CA 57.997 57.997 57.666 0.331 RESID 2 (D): CB 40.098 40.098 40.703 -0.605 RESID 2 (D): H 8.260 8.260 8.793 -0.533 RESID 3 (S): N 115.401 115.401 114.082 1.319 RESID 3 (S): HA 4.358 4.358 4.323 0.035 RESID 3 (S): C 177.657 177.657 176.377 1.280 RESID 3 (S): CA 60.656 60.656 60.472 0.184 RESID 3 (S): CB 62.319 62.319 62.825 -0.506 RESID 3 (S): H 8.112 8.112 8.076 0.036 RESID 4 (E): N 122.287 122.287 121.771 0.516 RESID 4 (E): HA 4.045 4.045 4.140 -0.095 RESID 4 (E): C 180.035 180.035 178.601 1.434 RESID 4 (E): CA 59.072 59.072 59.678 -0.606 RESID 4 (E): CB 28.538 28.538 29.309 -0.771 RESID 4 (E): H 8.472 8.472 8.535 -0.063 RESID 5 (R): N 121.026 121.026 118.098 2.928 RESID 5 (R): HA 3.894 3.894 4.041 -0.147 RESID 5 (R): C 178.298 178.298 178.399 -0.101 RESID 5 (R): CA 60.564 60.564 59.197 1.367 RESID 5 (R): CB 30.681 30.681 29.781 0.900 RESID 5 (R): H 8.771 8.771 8.332 0.439 RESID 6 (D): N 119.775 119.775 120.444 -0.669 RESID 6 (D): HA 4.455 4.455 4.373 0.082 RESID 6 (D): C 178.676 178.676 178.190 0.486 RESID 6 (D): CA 57.956 57.956 57.420 0.536 RESID 6 (D): CB 40.774 40.774 40.745 0.029 RESID 6 (D): H 7.889 7.889 8.158 -0.269 RESID 7 (K): N 119.937 119.937 119.620 0.317 RESID 7 (K): HA 4.014 4.014 3.958 0.056 RESID 7 (K): C 178.977 178.977 178.967 0.010 RESID 7 (K): CA 59.793 59.793 59.609 0.184 RESID 7 (K): CB 32.850 32.850 32.416 0.434 RESID 7 (K): H 7.950 7.950 8.212 -0.262 RESID 8 (A): N 122.436 122.436 121.635 0.801 RESID 8 (A): HA 4.478 4.478 4.145 0.333 RESID 8 (A): C 178.764 178.764 179.326 -0.562 RESID 8 (A): CA 55.168 55.168 54.988 0.180 RESID 8 (A): CB 19.502 19.502 18.543 0.959 RESID 8 (A): H 7.976 7.976 7.936 0.040 RESID 9 (R): N 118.059 118.059 117.225 0.834 RESID 9 (R): HA 3.801 3.801 3.977 -0.176 RESID 9 (R): C 177.874 177.874 178.532 -0.658 RESID 9 (R): CA 59.794 59.794 59.107 0.687 RESID 9 (R): CB 29.989 29.989 29.681 0.308 RESID 9 (R): H 8.489 8.489 8.448 0.041 RESID 10 (K): N 118.064 118.064 119.293 -1.229 RESID 10 (K): HA 4.138 4.138 4.072 0.066 RESID 10 (K): C 178.619 178.619 179.024 -0.405 RESID 10 (K): CA 59.421 59.421 58.781 0.640 RESID 10 (K): CB 32.467 32.467 31.958 0.509 RESID 10 (K): H 7.833 7.833 8.376 -0.543 RESID 11 (E): N 118.845 118.845 119.485 -0.640 RESID 11 (E): HA 4.107 4.107 4.162 -0.055 RESID 11 (E): C 180.137 180.137 178.985 1.152 RESID 11 (E): CA 59.803 59.803 59.391 0.412 RESID 11 (E): CB 29.248 29.248 29.503 -0.255 RESID 11 (E): H 7.991 7.991 7.970 0.021 RESID 12 (V): N 120.562 120.562 117.137 3.425 RESID 12 (V): HA 3.851 3.851 3.838 0.013 RESID 12 (V): C 178.182 178.182 177.860 0.322 RESID 12 (V): CA 66.625 66.625 66.123 0.502 RESID 12 (V): CB 31.784 31.784 30.722 1.062 RESID 12 (V): H 8.173 8.173 7.909 0.264 RESID 13 (E): N 117.912 117.912 121.829 -3.917 RESID 13 (E): HA 3.841 3.841 3.937 -0.096 RESID 13 (E): C 179.959 179.959 179.169 0.790 RESID 13 (E): CA 60.498 60.498 60.625 -0.127 RESID 13 (E): CB 30.014 30.014 29.416 0.598 RESID 13 (E): H 8.624 8.624 8.461 0.163 RESID 14 (E): N 117.909 117.909 119.810 -1.901 RESID 14 (E): HA 4.025 4.025 4.028 -0.003 RESID 14 (E): C 179.020 179.020 179.041 -0.021 RESID 14 (E): CA 59.442 59.442 59.379 0.063 RESID 14 (E): CB 29.257 29.257 29.627 -0.370 RESID 14 (E): H 8.904 8.904 8.208 0.696 RESID 15 (Y): N 122.592 122.592 120.897 1.695 RESID 15 (Y): HA 4.359 4.359 4.136 0.223 RESID 15 (Y): C 177.581 177.581 177.923 -0.342 RESID 15 (Y): CA 62.430 62.430 62.096 0.334 RESID 15 (Y): CB 38.541 38.541 38.588 -0.047 RESID 15 (Y): H 8.170 8.170 8.376 -0.206 RESID 16 (V): N 116.497 116.497 119.597 -3.100 RESID 16 (V): HA 3.386 3.386 3.555 -0.169 RESID 16 (V): C 177.221 177.221 177.642 -0.421 RESID 16 (V): CA 68.053 68.053 66.709 1.344 RESID 16 (V): CB 31.427 31.427 31.573 -0.146 RESID 16 (V): H 7.953 7.953 8.205 -0.252 RESID 17 (K): N 118.530 118.530 119.378 -0.848 RESID 17 (K): HA 3.922 3.922 3.936 -0.014 RESID 17 (K): C 179.742 179.742 179.034 0.708 RESID 17 (K): CA 60.145 60.145 59.829 0.316 RESID 17 (K): CB 32.827 32.827 32.052 0.775 RESID 17 (K): H 8.274 8.274 8.437 -0.163 RESID 18 (K): N 121.031 121.031 120.397 0.634 RESID 18 (K): HA 4.018 4.018 3.975 0.043 RESID 18 (K): C 178.962 178.962 178.368 0.594 RESID 18 (K): CA 59.085 59.085 59.526 -0.441 RESID 18 (K): CB 32.132 32.132 32.329 -0.197 RESID 18 (K): H 7.946 7.946 8.061 -0.115 RESID 19 (I): N 120.718 120.718 119.404 1.314 RESID 19 (I): HA 3.727 3.727 3.785 -0.058 RESID 19 (I): C 172.120 172.120 178.265 -6.145 RESID 19 (I): CA 62.128 62.128 63.852 -1.724 RESID 19 (I): CB 35.988 35.988 37.044 -1.056 RESID 19 (I): H 7.796 7.796 7.817 -0.021 RESID 20 (V): N 124.792 124.792 121.315 3.477 RESID 20 (V): HA 3.312 3.312 3.602 -0.290 RESID 20 (V): C 177.873 177.873 177.988 -0.115 RESID 20 (V): CA 67.738 67.738 67.644 0.094 RESID 20 (V): CB 31.772 31.772 30.843 0.929 RESID 20 (V): H 9.190 9.190 8.839 0.351 RESID 21 (G): N 106.034 106.034 106.513 -0.479 RESID 21 (G): C 177.470 177.470 176.570 0.900 RESID 21 (G): CA 47.226 47.226 47.107 0.119 RESID 21 (G): H 8.117 8.117 7.611 0.506 RESID 22 (E): N 122.282 122.282 122.447 -0.165 RESID 22 (E): HA 4.104 4.104 4.004 0.100 RESID 22 (E): C 178.827 178.827 179.102 -0.275 RESID 22 (E): CA 59.016 59.016 59.439 -0.423 RESID 22 (E): CB 29.619 29.619 29.193 0.426 RESID 22 (E): H 8.197 8.197 8.549 -0.352 RESID 23 (S): N 116.812 116.812 116.579 0.233 RESID 23 (S): HA 4.201 4.201 4.131 0.070 RESID 23 (S): C 177.084 177.084 176.858 0.226 RESID 23 (S): CA 61.998 61.998 61.859 0.139 RESID 23 (S): CB 62.105 62.105 62.781 -0.676 RESID 23 (S): H 8.285 8.285 8.190 0.095 RESID 24 (Y): N 120.879 120.879 122.186 -1.307 RESID 24 (Y): HA 4.396 4.396 4.524 -0.128 RESID 24 (Y): C 178.846 178.846 178.599 0.247 RESID 24 (Y): CA 61.189 61.189 61.054 0.135 RESID 24 (Y): CB 37.866 37.866 38.071 -0.205 RESID 24 (Y): H 8.254 8.254 8.022 0.232 RESID 25 (A): N 122.124 122.124 121.458 0.666 RESID 25 (A): HA 4.251 4.251 4.145 0.106 RESID 25 (A): C 178.999 178.999 178.635 0.364 RESID 25 (A): CA 54.608 54.608 54.438 0.170 RESID 25 (A): CB 18.108 18.108 18.532 -0.424 RESID 25 (A): H 8.018 8.018 7.871 0.147 RESID 26 (K): N 115.251 115.251 117.774 -2.523 RESID 26 (K): HA 4.459 4.459 4.346 0.113 RESID 26 (K): C 176.598 176.598 176.086 0.512 RESID 26 (K): CA 56.209 56.209 56.675 -0.466 RESID 26 (K): CB 33.191 33.191 32.664 0.527 RESID 26 (K): H 7.533 7.533 8.331 -0.798 RESID 27 (S): N 115.400 115.400 113.837 1.563 RESID 27 (S): HA 4.332 4.332 4.866 -0.534 RESID 27 (S): C 174.768 174.768 173.326 1.442 RESID 27 (S): CA 58.808 58.808 57.071 1.737 RESID 27 (S): CB 63.397 63.397 65.440 -2.043 RESID 27 (S): H 7.570 7.570 7.676 -0.106 RESID 28 (T): N 114.468 114.468 114.577 -0.109 RESID 28 (T): HA 4.649 4.649 4.706 -0.057 RESID 28 (T): CA 60.242 60.242 61.237 -0.995 RESID 28 (T): CB 71.544 71.544 71.961 -0.417 RESID 28 (T): H 7.725 7.725 8.447 -0.722 RESID 29 (K): HA 4.300 4.300 4.116 0.184 RESID 29 (K): CA 57.974 57.974 59.585 -1.611 RESID 29 (K): CB 32.820 32.820 32.002 0.818 RESID 30 (K): HA 4.154 4.154 4.204 -0.050 RESID 30 (K): CA 58.725 58.725 58.326 0.399 RESID 31 (R): HA 4.533 4.533 4.638 -0.105 RESID 31 (R): CA 56.137 56.137 54.666 1.471 RESID 31 (R): CB 31.003 31.003 30.413 0.590 RESID 32 (H): HA 4.570 4.570 4.435 0.135 RESID 32 (H): C 176.136 176.136 176.341 -0.205 RESID 32 (H): CA 58.689 58.689 59.722 -1.033 RESID 32 (H): CB 30.731 30.731 28.711 2.020 RESID 33 (T): N 111.162 111.162 116.393 -5.231 RESID 33 (T): HA 3.976 3.976 3.732 0.244 RESID 33 (T): C 176.807 176.807 176.547 0.260 RESID 33 (T): CA 65.194 65.194 66.558 -1.363 RESID 33 (T): CB 68.428 68.428 68.278 0.149 RESID 33 (T): H 8.355 8.355 7.311 1.044 RESID 34 (I): N 123.220 123.220 120.556 2.664 RESID 34 (I): HA 4.047 4.047 3.984 0.063 RESID 34 (I): C 176.944 176.944 177.637 -0.693 RESID 34 (I): CA 63.746 63.746 63.727 0.019 RESID 34 (I): CB 37.905 37.905 36.609 1.296 RESID 34 (I): H 7.824 7.824 8.010 -0.186 RESID 35 (T): N 118.694 118.694 117.599 1.095 RESID 35 (T): HA 4.103 4.103 3.796 0.307 RESID 35 (T): C 175.385 175.385 176.983 -1.598 RESID 35 (T): CA 63.339 63.339 66.769 -3.430 RESID 35 (T): CB 68.428 68.428 68.211 0.217 RESID 35 (T): H 8.053 8.053 7.493 0.560 RESID 36 (V): N 120.252 120.252 122.007 -1.755 RESID 36 (V): HA 3.494 3.494 3.675 -0.181 RESID 36 (V): C 177.667 177.667 177.955 -0.288 RESID 36 (V): CA 66.312 66.312 66.333 -0.021 RESID 36 (V): CB 31.787 31.787 31.312 0.475 RESID 36 (V): H 8.148 8.148 8.640 -0.492 RESID 37 (A): N 121.815 121.815 123.103 -1.288 RESID 37 (A): HA 4.168 4.168 4.094 0.074 RESID 37 (A): C 180.404 180.404 179.394 1.010 RESID 37 (A): CA 55.062 55.062 55.268 -0.206 RESID 37 (A): CB 18.114 18.114 18.344 -0.230 RESID 37 (A): H 7.526 7.526 7.385 0.141 RESID 38 (L): N 122.124 122.124 119.403 2.721 RESID 38 (L): HA 3.574 3.574 3.580 -0.006 RESID 38 (L): C 177.815 177.815 178.554 -0.739 RESID 38 (L): CA 57.671 57.671 57.146 0.525 RESID 38 (L): CB 40.383 40.383 41.233 -0.850 RESID 38 (L): H 7.987 7.987 7.620 0.367 RESID 39 (V): N 119.627 119.627 118.777 0.850 RESID 39 (V): HA 3.295 3.295 3.408 -0.113 RESID 39 (V): C 178.084 178.084 177.554 0.530 RESID 39 (V): CA 67.710 67.710 66.742 0.968 RESID 39 (V): CB 31.393 31.393 31.206 0.187 RESID 39 (V): H 8.410 8.410 8.529 -0.119 RESID 40 (N): N 117.904 117.904 118.895 -0.991 RESID 40 (N): HA 4.528 4.528 4.387 0.141 RESID 40 (N): C 177.814 177.814 177.762 0.052 RESID 40 (N): CA 56.214 56.214 56.899 -0.685 RESID 40 (N): CB 37.990 37.990 38.394 -0.404 RESID 40 (N): H 8.211 8.211 8.147 0.064 RESID 41 (E): N 122.117 122.117 121.098 1.019 RESID 41 (E): HA 4.330 4.330 4.164 0.166 RESID 41 (E): C 179.186 179.186 178.708 0.478 RESID 41 (E): CA 59.444 59.444 58.686 0.758 RESID 41 (E): CB 28.935 28.935 29.384 -0.449 RESID 41 (E): H 7.895 7.895 7.955 -0.060 RESID 42 (L): N 118.997 118.997 119.853 -0.856 RESID 42 (L): HA 4.036 4.036 3.846 0.190 RESID 42 (L): C 179.072 179.072 179.213 -0.141 RESID 42 (L): CA 58.028 58.028 58.174 -0.146 RESID 42 (L): CB 41.053 41.053 41.444 -0.391 RESID 42 (L): H 8.915 8.915 8.506 0.409 RESID 43 (N): N 117.439 117.439 116.318 1.121 RESID 43 (N): HA 4.560 4.560 4.439 0.121 RESID 43 (N): C 177.692 177.692 177.169 0.523 RESID 43 (N): CA 56.224 56.224 56.692 -0.468 RESID 43 (N): CB 38.241 38.241 38.368 -0.127 RESID 43 (N): H 8.436 8.436 8.246 0.190 RESID 44 (N): N 121.188 121.188 119.894 1.294 RESID 44 (N): HA 4.647 4.647 4.586 0.061 RESID 44 (N): C 178.704 178.704 177.633 1.071 RESID 44 (N): CA 56.233 56.233 55.912 0.321 RESID 44 (N): CB 37.466 37.466 38.519 -1.053 RESID 44 (N): H 8.079 8.079 7.678 0.401 RESID 45 (I): N 124.315 124.315 120.888 3.427 RESID 45 (I): HA 3.985 3.985 3.659 0.326 RESID 45 (I): C 177.925 177.925 177.691 0.234 RESID 45 (I): CA 65.578 65.578 65.599 -0.021 RESID 45 (I): CB 38.903 38.903 37.688 1.215 RESID 45 (I): H 8.533 8.533 8.541 -0.008 RESID 46 (K): N 119.624 119.624 120.451 -0.827 RESID 46 (K): HA 3.743 3.743 3.918 -0.175 RESID 46 (K): C 177.699 177.699 179.027 -1.328 RESID 46 (K): CA 60.161 60.161 60.237 -0.076 RESID 46 (K): CB 31.420 31.420 32.363 -0.943 RESID 46 (K): H 8.660 8.660 8.047 0.613 RESID 47 (N): N 116.034 116.034 115.705 0.329 RESID 47 (N): HA 4.468 4.468 4.723 -0.255 RESID 47 (N): C 177.768 177.768 177.540 0.228 RESID 47 (N): CA 56.538 56.538 54.763 1.775 RESID 47 (N): CB 37.882 37.882 38.198 -0.316 RESID 47 (N): H 8.344 8.344 8.324 0.020 RESID 48 (E): N 121.665 121.665 123.273 -1.608 RESID 48 (E): HA 4.044 4.044 3.959 0.085 RESID 48 (E): C 179.915 179.915 178.483 1.432 RESID 48 (E): CA 59.444 59.444 59.852 -0.408 RESID 48 (E): CB 29.230 29.230 29.762 -0.532 RESID 48 (E): H 8.301 8.301 8.383 -0.082 RESID 49 (Y): N 117.600 117.600 119.070 -1.470 RESID 49 (Y): HA 3.992 3.992 4.300 -0.308 RESID 49 (Y): C 178.275 178.275 178.264 0.011 RESID 49 (Y): CA 64.508 64.508 61.312 3.196 RESID 49 (Y): CB 37.881 37.881 38.423 -0.542 RESID 49 (Y): H 8.581 8.581 8.329 0.252 RESID 50 (L): N 122.126 122.126 119.027 3.099 RESID 50 (L): HA 4.181 4.181 3.847 0.334 RESID 50 (L): C 180.089 180.089 178.703 1.386 RESID 50 (L): CA 59.061 59.061 58.205 0.856 RESID 50 (L): CB 40.096 40.096 41.350 -1.254 RESID 50 (L): H 9.207 9.207 8.861 0.346 RESID 51 (N): N 117.124 117.124 117.692 -0.568 RESID 51 (N): HA 4.535 4.535 4.489 0.046 RESID 51 (N): C 177.522 177.522 177.183 0.339 RESID 51 (N): CA 56.240 56.240 56.052 0.188 RESID 51 (N): CB 37.898 37.898 38.206 -0.308 RESID 51 (N): H 7.634 7.634 7.843 -0.209 RESID 52 (K): N 119.154 119.154 119.542 -0.388 RESID 52 (K): HA 4.037 4.037 3.891 0.146 RESID 52 (K): C 179.905 179.905 178.697 1.208 RESID 52 (K): CA 59.803 59.803 59.287 0.516 RESID 52 (K): CB 33.215 33.215 32.205 1.010 RESID 52 (K): H 7.663 7.663 7.693 -0.030 RESID 53 (I): N 121.662 121.662 118.234 3.428 RESID 53 (I): HA 3.532 3.532 3.937 -0.405 RESID 53 (I): C 178.489 178.489 178.562 -0.073 RESID 53 (I): CA 65.906 65.906 64.325 1.581 RESID 53 (I): CB 38.249 38.249 38.691 -0.442 RESID 53 (I): H 8.493 8.493 8.138 0.355 RESID 54 (V): N 119.477 119.477 121.868 -2.391 RESID 54 (V): HA 3.647 3.647 3.645 0.002 RESID 54 (V): C 176.683 176.683 176.625 0.058 RESID 54 (V): CA 66.643 66.643 65.727 0.916 RESID 54 (V): CB 31.448 31.448 32.348 -0.900 RESID 54 (V): H 7.598 7.598 8.086 -0.488 RESID 55 (E): N 114.467 114.467 117.363 -2.896 RESID 55 (E): HA 4.281 4.281 4.281 0.000 RESID 55 (E): C 176.914 176.914 176.038 0.876 RESID 55 (E): CA 56.195 56.195 55.798 0.397 RESID 55 (E): CB 30.354 30.354 29.329 1.024 RESID 55 (E): H 7.064 7.064 7.979 -0.915 RESID 56 (S): N 116.806 116.806 114.634 2.172 RESID 56 (S): HA 4.435 4.435 4.480 -0.045 RESID 56 (S): C 175.566 175.566 174.329 1.237 RESID 56 (S): CA 60.163 60.163 58.765 1.398 RESID 56 (S): CB 64.439 64.439 64.106 0.333 RESID 56 (S): H 7.504 7.504 7.471 0.033 RESID 57 (T): N 111.347 111.347 118.152 -6.805 RESID 57 (T): HA 4.539 4.539 4.518 0.021 RESID 57 (T): C 174.424 174.424 173.369 1.055 RESID 57 (T): CA 61.518 61.518 61.529 -0.010 RESID 57 (T): CB 70.377 70.377 69.078 1.299 RESID 57 (T): H 9.083 9.083 8.601 0.482 RESID 58 (S): N 115.415 115.415 118.306 -2.891 RESID 58 (S): HA 5.059 5.059 4.800 0.259 RESID 58 (S): C 174.278 174.278 174.462 -0.184 RESID 58 (S): CA 56.928 56.928 57.306 -0.378 RESID 58 (S): CB 66.570 66.570 65.477 1.093 RESID 58 (S): H 7.689 7.689 7.669 0.020 RESID 59 (E): N 124.305 124.305 127.887 -3.582 RESID 59 (E): HA 3.990 3.990 3.966 0.024 RESID 59 (E): C 179.113 179.113 177.661 1.452 RESID 59 (E): CA 60.159 60.159 59.568 0.591 RESID 59 (E): CB 29.616 29.616 28.953 0.663 RESID 59 (E): H 9.719 9.719 9.103 0.616 RESID 60 (S): N 115.406 115.406 114.343 1.063 RESID 60 (S): HA 4.249 4.249 4.305 -0.056 RESID 60 (S): C 177.307 177.307 175.615 1.692 RESID 60 (S): CA 61.259 61.259 59.775 1.484 RESID 60 (S): CB 61.960 61.960 62.778 -0.818 RESID 60 (S): H 8.614 8.614 8.393 0.221 RESID 61 (Q): N 121.656 121.656 121.805 -0.149 RESID 61 (Q): HA 4.107 4.107 4.344 -0.237 RESID 61 (Q): C 178.777 178.777 177.199 1.578 RESID 61 (Q): CA 58.743 58.743 57.663 1.080 RESID 61 (Q): CB 28.900 28.900 29.022 -0.122 RESID 61 (Q): H 7.669 7.669 7.430 0.239 RESID 62 (L): N 118.689 118.689 121.827 -3.138 RESID 62 (L): HA 4.035 4.035 3.835 0.200 RESID 62 (L): C 178.363 178.363 179.105 -0.742 RESID 62 (L): CA 58.725 58.725 58.304 0.421 RESID 62 (L): CB 41.836 41.836 41.892 -0.056 RESID 62 (L): H 7.736 7.736 8.245 -0.509 RESID 63 (Q): N 117.441 117.441 115.739 1.702 RESID 63 (Q): HA 4.078 4.078 4.058 0.020 RESID 63 (Q): C 179.312 179.312 178.406 0.906 RESID 63 (Q): CA 59.062 59.062 58.373 0.689 RESID 63 (Q): CB 27.819 27.819 28.711 -0.892 RESID 63 (Q): H 7.943 7.943 7.816 0.127 RESID 64 (I): N 120.406 120.406 119.735 0.671 RESID 64 (I): HA 3.809 3.809 4.029 -0.220 RESID 64 (I): C 178.734 178.734 177.412 1.322 RESID 64 (I): CA 64.722 64.722 61.151 3.571 RESID 64 (I): CB 37.971 37.971 37.067 0.904 RESID 64 (I): H 7.544 7.544 7.831 -0.287 RESID 65 (L): N 120.247 120.247 121.558 -1.311 RESID 65 (L): HA 4.212 4.212 4.083 0.129 RESID 65 (L): C 179.685 179.685 179.421 0.264 RESID 65 (L): CA 58.004 58.004 58.270 -0.266 RESID 65 (L): CB 42.553 42.553 40.400 2.154 RESID 65 (L): H 8.361 8.361 7.940 0.421 RESID 66 (M): N 118.685 118.685 117.189 1.496 RESID 66 (M): HA 3.918 3.918 4.025 -0.107 RESID 66 (M): C 178.906 178.906 179.117 -0.211 RESID 66 (M): CA 59.467 59.467 59.398 0.069 RESID 66 (M): CB 33.519 33.519 32.235 1.284 RESID 66 (M): H 8.458 8.458 7.566 0.892 RESID 67 (M): N 118.685 118.685 118.673 0.012 RESID 67 (M): HA 4.098 4.098 3.946 0.152 RESID 67 (M): C 178.781 178.781 178.267 0.514 RESID 67 (M): CA 58.379 58.379 59.476 -1.097 RESID 67 (M): CB 32.031 32.031 32.285 -0.254 RESID 67 (M): H 7.559 7.559 7.747 -0.188 RESID 68 (E): N 122.128 122.128 119.179 2.949 RESID 68 (E): HA 3.990 3.990 4.009 -0.019 RESID 68 (E): C 178.803 178.803 179.407 -0.604 RESID 68 (E): CA 59.459 59.459 59.624 -0.165 RESID 68 (E): CB 30.706 30.706 29.398 1.308 RESID 68 (E): H 8.895 8.895 8.519 0.376 RESID 69 (S): N 114.769 114.769 115.070 -0.301 RESID 69 (S): HA 2.872 2.872 3.456 -0.584 RESID 69 (S): C 175.801 175.801 176.109 -0.308 RESID 69 (S): CA 62.000 62.000 61.366 0.634 RESID 69 (S): CB 62.282 62.282 62.357 -0.075 RESID 69 (S): H 8.161 8.161 8.153 0.008 RESID 70 (R): N 120.552 120.552 122.191 -1.639 RESID 70 (R): HA 3.744 3.744 3.650 0.094 RESID 70 (R): C 177.654 177.654 178.393 -0.739 RESID 70 (R): CA 59.793 59.793 59.396 0.397 RESID 70 (R): CB 29.974 29.974 29.517 0.457 RESID 70 (R): H 6.945 6.945 7.861 -0.916 RESID 71 (S): N 113.064 113.064 114.699 -1.635 RESID 71 (S): HA 4.275 4.275 4.026 0.249 RESID 71 (S): C 177.491 177.491 176.150 1.341 RESID 71 (S): CA 61.571 61.571 61.989 -0.418 RESID 71 (S): CB 62.710 62.710 62.881 -0.171 RESID 71 (S): H 7.721 7.721 8.248 -0.527 RESID 72 (K): N 121.657 121.657 121.555 0.102 RESID 72 (K): HA 4.170 4.170 4.053 0.117 RESID 72 (K): C 180.429 180.429 179.018 1.411 RESID 72 (K): CA 58.725 58.725 59.198 -0.473 RESID 72 (K): CB 32.131 32.131 32.397 -0.266 RESID 72 (K): H 8.414 8.414 7.369 1.045 RESID 73 (V): N 123.222 123.222 120.261 2.961 RESID 73 (V): HA 3.598 3.598 3.619 -0.021 RESID 73 (V): C 176.929 176.929 177.645 -0.716 RESID 73 (V): CA 66.975 66.975 66.886 0.089 RESID 73 (V): CB 31.704 31.704 31.309 0.395 RESID 73 (V): H 8.421 8.421 8.303 0.118 RESID 74 (D): N 120.101 120.101 119.702 0.399 RESID 74 (D): HA 4.393 4.393 4.480 -0.087 RESID 74 (D): C 180.001 180.001 178.690 1.311 RESID 74 (D): CA 57.324 57.324 57.826 -0.502 RESID 74 (D): CB 39.326 39.326 40.883 -1.557 RESID 74 (D): H 8.674 8.674 8.016 0.658 RESID 75 (E): N 121.349 121.349 121.335 0.014 RESID 75 (E): HA 4.113 4.113 3.948 0.165 RESID 75 (E): C 178.732 178.732 178.529 0.203 RESID 75 (E): CA 59.083 59.083 59.435 -0.352 RESID 75 (E): CB 29.975 29.975 29.628 0.347 RESID 75 (E): H 8.475 8.475 8.393 0.082 RESID 76 (A): N 124.160 124.160 122.412 1.748 RESID 76 (A): HA 4.281 4.281 4.161 0.120 RESID 76 (A): C 179.906 179.906 179.977 -0.071 RESID 76 (A): CA 55.530 55.530 55.354 0.176 RESID 76 (A): CB 17.424 17.424 18.255 -0.831 RESID 76 (A): H 7.944 7.944 8.269 -0.325 RESID 77 (V): N 117.439 117.439 117.688 -0.249 RESID 77 (V): HA 3.644 3.644 3.636 0.008 RESID 77 (V): C 178.784 178.784 178.198 0.586 RESID 77 (V): CA 66.958 66.958 65.849 1.109 RESID 77 (V): CB 31.807 31.807 30.768 1.039 RESID 77 (V): H 8.204 8.204 7.556 0.648 RESID 78 (S): N 113.687 113.687 115.209 -1.522 RESID 78 (S): HA 4.266 4.266 4.381 -0.115 RESID 78 (S): C 176.762 176.762 175.801 0.961 RESID 78 (S): CA 61.241 61.241 61.410 -0.169 RESID 78 (S): CB 62.678 62.678 63.174 -0.496 RESID 78 (S): H 7.935 7.935 8.357 -0.422 RESID 79 (K): N 121.029 121.029 119.272 1.757 RESID 79 (K): HA 4.070 4.070 4.159 -0.089 RESID 79 (K): C 178.135 178.135 179.342 -1.207 RESID 79 (K): CA 58.723 58.723 58.944 -0.221 RESID 79 (K): CB 32.489 32.489 32.692 -0.203 RESID 79 (K): H 7.989 7.989 7.948 0.041 RESID 80 (F): N 117.437 117.437 118.371 -0.934 RESID 80 (F): HA 4.490 4.490 4.431 0.059 RESID 80 (F): C 176.236 176.236 177.210 -0.974 RESID 80 (F): CA 59.444 59.444 59.879 -0.435 RESID 80 (F): CB 40.032 40.032 39.623 0.409 RESID 80 (F): H 7.838 7.838 7.931 -0.093 RESID 81 (E): N 120.092 120.092 115.727 4.365 RESID 81 (E): HA 4.290 4.290 4.387 -0.097 RESID 81 (E): C 175.715 175.715 176.723 -1.008 RESID 81 (E): CA 56.928 56.928 55.625 1.303 RESID 81 (E): CB 29.997 29.997 29.570 0.427 RESID 81 (E): H 7.864 7.864 8.721 -0.857 N HA C CA CB H RESID 3 (S): 1.319 0.035 1.280 0.184 -0.506 0.036 RESID 4 (E): 0.516 -0.095 1.434 -0.606 -0.771 -0.063 RESID 5 (R): 2.928 -0.147 -0.101 1.367 0.900 0.439 RESID 6 (D): -0.669 0.082 0.486 0.536 0.029 -0.269 RESID 7 (K): 0.317 0.056 0.010 0.184 0.434 -0.262 RESID 8 (A): 0.801 0.333 -0.562 0.180 0.959 0.040 RESID 9 (R): 0.834 -0.176 -0.658 0.687 0.308 0.041 RESID 10 (K): -1.229 0.066 -0.405 0.640 0.509 -0.543 RESID 11 (E): -0.640 -0.055 1.152 0.412 -0.255 0.021 RESID 12 (V): 3.425 0.013 0.322 0.502 1.062 0.264 RESID 13 (E): -3.917 -0.096 0.790 -0.127 0.598 0.163 RESID 14 (E): -1.901 -0.003 -0.021 0.063 -0.370 0.696 RESID 15 (Y): 1.695 0.223 -0.342 0.334 -0.047 -0.206 RESID 16 (V): -3.100 -0.169 -0.421 1.344 -0.146 -0.252 RESID 17 (K): -0.848 -0.014 0.708 0.316 0.775 -0.163 RESID 18 (K): 0.634 0.043 0.594 -0.441 -0.197 -0.115 RESID 19 (I): 1.314 -0.058 -6.145 -1.724 -1.056 -0.021 RESID 20 (V): 3.477 -0.290 -0.115 0.094 0.929 0.351 RESID 21 (G): -0.479 ----- 0.900 0.119 ----- 0.506 RESID 22 (E): -0.165 0.100 -0.275 -0.423 0.426 -0.352 RESID 23 (S): 0.233 0.070 0.226 0.139 -0.676 0.095 RESID 24 (Y): -1.307 -0.128 0.247 0.135 -0.205 0.232 RESID 25 (A): 0.666 0.106 0.364 0.170 -0.424 0.147 RESID 26 (K): -2.523 0.113 0.512 -0.466 0.527 -0.798 RESID 27 (S): 1.563 -0.534 1.442 1.737 -2.043 -0.106 RESID 28 (T): -0.109 -0.057 ----- -0.995 -0.417 -0.722 RESID 29 (K): ----- 0.184 ----- -1.611 0.818 ----- RESID 30 (K): ----- -0.050 ----- 0.399 ----- ----- RESID 31 (R): ----- -0.105 ----- 1.471 0.590 ----- RESID 32 (H): ----- 0.135 -0.205 -1.033 2.020 ----- RESID 33 (T): -5.231 0.244 0.260 -1.363 0.149 1.044 RESID 34 (I): 2.664 0.063 -0.693 0.019 1.296 -0.186 RESID 35 (T): 1.095 0.307 -1.598 -3.430 0.217 0.560 RESID 36 (V): -1.755 -0.181 -0.288 -0.021 0.475 -0.492 RESID 37 (A): -1.288 0.074 1.010 -0.206 -0.230 0.141 RESID 38 (L): 2.721 -0.006 -0.739 0.525 -0.850 0.367 RESID 39 (V): 0.850 -0.113 0.530 0.968 0.187 -0.119 RESID 40 (N): -0.991 0.141 0.052 -0.685 -0.404 0.064 RESID 41 (E): 1.019 0.166 0.478 0.758 -0.449 -0.060 RESID 42 (L): -0.856 0.190 -0.141 -0.146 -0.391 0.409 RESID 43 (N): 1.121 0.121 0.523 -0.468 -0.127 0.190 RESID 44 (N): 1.294 0.061 1.071 0.321 -1.053 0.401 RESID 45 (I): 3.427 0.326 0.234 -0.021 1.215 -0.008 RESID 46 (K): -0.827 -0.175 -1.328 -0.076 -0.943 0.613 RESID 47 (N): 0.329 -0.255 0.228 1.775 -0.316 0.020 RESID 48 (E): -1.608 0.085 1.432 -0.408 -0.532 -0.082 RESID 49 (Y): -1.470 -0.308 0.011 3.196 -0.542 0.252 RESID 50 (L): 3.099 0.334 1.386 0.856 -1.254 0.346 RESID 51 (N): -0.568 0.046 0.339 0.188 -0.308 -0.209 RESID 52 (K): -0.388 0.146 1.208 0.516 1.010 -0.030 RESID 53 (I): 3.428 -0.405 -0.073 1.581 -0.442 0.355 RESID 54 (V): -2.391 0.002 0.058 0.916 -0.900 -0.488 RESID 55 (E): -2.896 0.000 0.876 0.397 1.024 -0.915 RESID 56 (S): 2.172 -0.045 1.237 1.398 0.333 0.033 RESID 57 (T): -6.805 0.021 1.055 -0.010 1.299 0.482 RESID 58 (S): -2.891 0.259 -0.184 -0.378 1.093 0.020 RESID 59 (E): -3.582 0.024 1.452 0.591 0.663 0.616 RESID 60 (S): 1.063 -0.056 1.692 1.484 -0.818 0.221 RESID 61 (Q): -0.149 -0.237 1.578 1.080 -0.122 0.239 RESID 62 (L): -3.138 0.200 -0.742 0.421 -0.056 -0.509 RESID 63 (Q): 1.702 0.020 0.906 0.689 -0.892 0.127 RESID 64 (I): 0.671 -0.220 1.322 3.571 0.904 -0.287 RESID 65 (L): -1.311 0.129 0.264 -0.266 2.154 0.421 RESID 66 (M): 1.496 -0.107 -0.211 0.069 1.284 0.892 RESID 67 (M): 0.012 0.152 0.514 -1.097 -0.254 -0.188 RESID 68 (E): 2.949 -0.019 -0.604 -0.165 1.308 0.376 RESID 69 (S): -0.301 -0.584 -0.308 0.634 -0.075 0.008 RESID 70 (R): -1.639 0.094 -0.739 0.397 0.457 -0.916 RESID 71 (S): -1.635 0.249 1.341 -0.418 -0.171 -0.527 RESID 72 (K): 0.102 0.117 1.411 -0.473 -0.266 1.045 RESID 73 (V): 2.961 -0.021 -0.716 0.089 0.395 0.118 RESID 74 (D): 0.399 -0.087 1.311 -0.502 -1.557 0.658 RESID 75 (E): 0.014 0.165 0.203 -0.352 0.347 0.082 RESID 76 (A): 1.748 0.120 -0.071 0.176 -0.831 -0.325 RESID 77 (V): -0.249 0.008 0.586 1.109 1.039 0.648 RESID 78 (S): -1.522 -0.115 0.961 -0.169 -0.496 -0.422 RESID 79 (K): 1.757 -0.089 -1.207 -0.221 -0.203 0.041 RESID 80 (F): -0.934 0.059 -0.974 -0.435 0.409 -0.093 RESID 81 (E): 4.365 -0.097 -1.008 1.303 0.427 -0.857 DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 76 Average Difference: 0.007 +/- 2.114 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 81 Average Difference: -0.011 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 76 Average Difference: -0.207 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 80 Average Difference: -0.220 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 0.799 ppm Count: 78 Average Difference: -0.082 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 76 Average Difference: -0.036 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.419 -1.458 RESID 2 (D): HA 4.440 4.440 4.596 -0.156 RESID 2 (D): C 178.594 178.594 177.666 0.928 RESID 2 (D): CA 57.997 57.997 56.973 1.024 RESID 2 (D): CB 40.098 40.098 41.005 -0.907 RESID 2 (D): H 8.260 8.260 8.888 -0.628 RESID 3 (S): N 115.401 115.401 114.298 1.103 RESID 3 (S): HA 4.358 4.358 4.268 0.090 RESID 3 (S): C 177.657 177.657 176.100 1.557 RESID 3 (S): CA 60.656 60.656 60.578 0.078 RESID 3 (S): CB 62.319 62.319 63.039 -0.720 RESID 3 (S): H 8.112 8.112 8.235 -0.123 RESID 4 (E): N 122.287 122.287 121.909 0.378 RESID 4 (E): HA 4.045 4.045 4.184 -0.139 RESID 4 (E): C 180.035 180.035 178.630 1.405 RESID 4 (E): CA 59.072 59.072 58.456 0.616 RESID 4 (E): CB 28.538 28.538 29.613 -1.075 RESID 4 (E): H 8.472 8.472 8.265 0.207 RESID 5 (R): N 121.026 121.026 118.640 2.386 RESID 5 (R): HA 3.894 3.894 4.091 -0.197 RESID 5 (R): C 178.298 178.298 178.306 -0.008 RESID 5 (R): CA 60.564 60.564 58.711 1.853 RESID 5 (R): CB 30.681 30.681 29.338 1.343 RESID 5 (R): H 8.771 8.771 8.217 0.554 RESID 6 (D): N 119.775 119.775 119.109 0.666 RESID 6 (D): HA 4.455 4.455 4.496 -0.041 RESID 6 (D): C 178.676 178.676 178.048 0.628 RESID 6 (D): CA 57.956 57.956 56.721 1.235 RESID 6 (D): CB 40.774 40.774 40.796 -0.022 RESID 6 (D): H 7.889 7.889 8.563 -0.674 RESID 7 (K): N 119.937 119.937 119.636 0.301 RESID 7 (K): HA 4.014 4.014 4.162 -0.148 RESID 7 (K): C 178.977 178.977 178.404 0.573 RESID 7 (K): CA 59.793 59.793 58.879 0.914 RESID 7 (K): CB 32.850 32.850 32.585 0.265 RESID 7 (K): H 7.950 7.950 7.651 0.299 RESID 8 (A): N 122.436 122.436 122.622 -0.186 RESID 8 (A): HA 4.478 4.478 4.116 0.362 RESID 8 (A): C 178.764 178.764 179.443 -0.679 RESID 8 (A): CA 55.168 55.168 55.098 0.070 RESID 8 (A): CB 19.502 19.502 18.435 1.067 RESID 8 (A): H 7.976 7.976 8.318 -0.342 RESID 9 (R): N 118.059 118.059 115.762 2.297 RESID 9 (R): HA 3.801 3.801 4.067 -0.266 RESID 9 (R): C 177.874 177.874 178.090 -0.216 RESID 9 (R): CA 59.794 59.794 59.013 0.781 RESID 9 (R): CB 29.989 29.989 29.904 0.085 RESID 9 (R): H 8.489 8.489 8.285 0.204 RESID 10 (K): N 118.064 118.064 120.123 -2.059 RESID 10 (K): HA 4.138 4.138 4.246 -0.108 RESID 10 (K): C 178.619 178.619 178.529 0.090 RESID 10 (K): CA 59.421 59.421 58.531 0.890 RESID 10 (K): CB 32.467 32.467 32.203 0.264 RESID 10 (K): H 7.833 7.833 7.707 0.126 RESID 11 (E): N 118.845 118.845 120.457 -1.612 RESID 11 (E): HA 4.107 4.107 4.087 0.020 RESID 11 (E): C 180.137 180.137 178.924 1.213 RESID 11 (E): CA 59.803 59.803 59.288 0.515 RESID 11 (E): CB 29.248 29.248 29.355 -0.107 RESID 11 (E): H 7.991 7.991 8.328 -0.337 RESID 12 (V): N 120.562 120.562 114.108 6.454 RESID 12 (V): HA 3.851 3.851 3.794 0.057 RESID 12 (V): C 178.182 178.182 177.698 0.484 RESID 12 (V): CA 66.625 66.625 65.770 0.855 RESID 12 (V): CB 31.784 31.784 31.546 0.238 RESID 12 (V): H 8.173 8.173 7.432 0.741 RESID 13 (E): N 117.912 117.912 121.598 -3.686 RESID 13 (E): HA 3.841 3.841 3.974 -0.133 RESID 13 (E): C 179.959 179.959 178.894 1.065 RESID 13 (E): CA 60.498 60.498 60.087 0.411 RESID 13 (E): CB 30.014 30.014 29.491 0.523 RESID 13 (E): H 8.624 8.624 7.693 0.931 RESID 14 (E): N 117.909 117.909 119.109 -1.200 RESID 14 (E): HA 4.025 4.025 4.128 -0.103 RESID 14 (E): C 179.020 179.020 178.868 0.152 RESID 14 (E): CA 59.442 59.442 58.759 0.683 RESID 14 (E): CB 29.257 29.257 29.459 -0.202 RESID 14 (E): H 8.904 8.904 8.453 0.451 RESID 15 (Y): N 122.592 122.592 121.611 0.981 RESID 15 (Y): HA 4.359 4.359 4.264 0.095 RESID 15 (Y): C 177.581 177.581 177.441 0.140 RESID 15 (Y): CA 62.430 62.430 61.815 0.615 RESID 15 (Y): CB 38.541 38.541 38.636 -0.095 RESID 15 (Y): H 8.170 8.170 7.723 0.447 RESID 16 (V): N 116.497 116.497 119.422 -2.925 RESID 16 (V): HA 3.386 3.386 3.432 -0.046 RESID 16 (V): C 177.221 177.221 178.039 -0.818 RESID 16 (V): CA 68.053 68.053 67.322 0.731 RESID 16 (V): CB 31.427 31.427 31.485 -0.058 RESID 16 (V): H 7.953 7.953 8.418 -0.465 RESID 17 (K): N 118.530 118.530 118.163 0.367 RESID 17 (K): HA 3.922 3.922 3.974 -0.052 RESID 17 (K): C 179.742 179.742 178.410 1.332 RESID 17 (K): CA 60.145 60.145 59.841 0.304 RESID 17 (K): CB 32.827 32.827 31.913 0.913 RESID 17 (K): H 8.274 8.274 8.649 -0.375 RESID 18 (K): N 121.031 121.031 120.816 0.215 RESID 18 (K): HA 4.018 4.018 4.095 -0.077 RESID 18 (K): C 178.962 178.962 178.600 0.362 RESID 18 (K): CA 59.085 59.085 59.282 -0.197 RESID 18 (K): CB 32.132 32.132 32.331 -0.199 RESID 18 (K): H 7.946 7.946 7.340 0.606 RESID 19 (I): N 120.718 120.718 120.275 0.443 RESID 19 (I): HA 3.727 3.727 3.600 0.127 RESID 19 (I): C 172.120 172.120 178.314 -6.194 RESID 19 (I): CA 62.128 62.128 64.314 -2.186 RESID 19 (I): CB 35.988 35.988 36.905 -0.917 RESID 19 (I): H 7.796 7.796 8.344 -0.548 RESID 20 (V): N 124.792 124.792 120.911 3.881 RESID 20 (V): HA 3.312 3.312 3.413 -0.101 RESID 20 (V): C 177.873 177.873 178.250 -0.377 RESID 20 (V): CA 67.738 67.738 66.906 0.832 RESID 20 (V): CB 31.772 31.772 31.474 0.298 RESID 20 (V): H 9.190 9.190 8.667 0.523 RESID 21 (G): N 106.034 106.034 106.442 -0.408 RESID 21 (G): C 177.470 177.470 176.568 0.902 RESID 21 (G): CA 47.226 47.226 47.272 -0.046 RESID 21 (G): H 8.117 8.117 8.130 -0.013 RESID 22 (E): N 122.282 122.282 120.923 1.359 RESID 22 (E): HA 4.104 4.104 4.251 -0.147 RESID 22 (E): C 178.827 178.827 178.871 -0.044 RESID 22 (E): CA 59.016 59.016 58.465 0.551 RESID 22 (E): CB 29.619 29.619 29.184 0.435 RESID 22 (E): H 8.197 8.197 8.551 -0.354 RESID 23 (S): N 116.812 116.812 115.264 1.548 RESID 23 (S): HA 4.201 4.201 4.265 -0.064 RESID 23 (S): C 177.084 177.084 176.122 0.962 RESID 23 (S): CA 61.998 61.998 59.593 2.405 RESID 23 (S): CB 62.105 62.105 62.278 -0.173 RESID 23 (S): H 8.285 8.285 8.236 0.049 RESID 24 (Y): N 120.879 120.879 121.854 -0.975 RESID 24 (Y): HA 4.396 4.396 4.521 -0.125 RESID 24 (Y): C 178.846 178.846 178.038 0.808 RESID 24 (Y): CA 61.189 61.189 60.667 0.522 RESID 24 (Y): CB 37.866 37.866 37.988 -0.122 RESID 24 (Y): H 8.254 8.254 7.849 0.405 RESID 25 (A): N 122.124 122.124 122.185 -0.061 RESID 25 (A): HA 4.251 4.251 4.171 0.080 RESID 25 (A): C 178.999 178.999 178.303 0.696 RESID 25 (A): CA 54.608 54.608 54.508 0.100 RESID 25 (A): CB 18.108 18.108 18.721 -0.613 RESID 25 (A): H 8.018 8.018 7.762 0.256 RESID 26 (K): N 115.251 115.251 116.424 -1.173 RESID 26 (K): HA 4.459 4.459 4.338 0.121 RESID 26 (K): C 176.598 176.598 176.223 0.375 RESID 26 (K): CA 56.209 56.209 56.578 -0.369 RESID 26 (K): CB 33.191 33.191 31.995 1.196 RESID 26 (K): H 7.533 7.533 8.112 -0.579 RESID 27 (S): N 115.400 115.400 115.285 0.115 RESID 27 (S): HA 4.332 4.332 4.652 -0.320 RESID 27 (S): C 174.768 174.768 172.669 2.099 RESID 27 (S): CA 58.808 58.808 57.301 1.507 RESID 27 (S): CB 63.397 63.397 65.731 -2.334 RESID 27 (S): H 7.570 7.570 7.442 0.128 RESID 28 (T): N 114.468 114.468 115.979 -1.511 RESID 28 (T): HA 4.649 4.649 4.758 -0.109 RESID 28 (T): CA 60.242 60.242 61.048 -0.806 RESID 28 (T): CB 71.544 71.544 71.605 -0.061 RESID 28 (T): H 7.725 7.725 8.268 -0.542 RESID 29 (K): HA 4.300 4.300 3.935 0.365 RESID 29 (K): CA 57.974 57.974 60.795 -2.821 RESID 29 (K): CB 32.820 32.820 32.446 0.374 RESID 30 (K): HA 4.154 4.154 4.129 0.025 RESID 30 (K): CA 58.725 58.725 58.518 0.207 RESID 31 (R): HA 4.533 4.533 4.387 0.146 RESID 31 (R): CA 56.137 56.137 54.646 1.491 RESID 31 (R): CB 31.003 31.003 29.453 1.550 RESID 32 (H): HA 4.570 4.570 4.329 0.241 RESID 32 (H): C 176.136 176.136 176.355 -0.219 RESID 32 (H): CA 58.689 58.689 59.993 -1.304 RESID 32 (H): CB 30.731 30.731 28.826 1.905 RESID 33 (T): N 111.162 111.162 116.638 -5.476 RESID 33 (T): HA 3.976 3.976 3.603 0.373 RESID 33 (T): C 176.807 176.807 176.675 0.132 RESID 33 (T): CA 65.194 65.194 65.927 -0.733 RESID 33 (T): CB 68.428 68.428 68.263 0.165 RESID 33 (T): H 8.355 8.355 7.403 0.952 RESID 34 (I): N 123.220 123.220 121.233 1.987 RESID 34 (I): HA 4.047 4.047 3.809 0.238 RESID 34 (I): C 176.944 176.944 177.706 -0.762 RESID 34 (I): CA 63.746 63.746 64.907 -1.161 RESID 34 (I): CB 37.905 37.905 37.766 0.139 RESID 34 (I): H 7.824 7.824 7.891 -0.067 RESID 35 (T): N 118.694 118.694 116.930 1.764 RESID 35 (T): HA 4.103 4.103 3.855 0.248 RESID 35 (T): C 175.385 175.385 176.346 -0.961 RESID 35 (T): CA 63.339 63.339 66.575 -3.236 RESID 35 (T): CB 68.428 68.428 67.923 0.505 RESID 35 (T): H 8.053 8.053 7.498 0.555 RESID 36 (V): N 120.252 120.252 122.368 -2.116 RESID 36 (V): HA 3.494 3.494 3.683 -0.189 RESID 36 (V): C 177.667 177.667 177.425 0.242 RESID 36 (V): CA 66.312 66.312 66.988 -0.676 RESID 36 (V): CB 31.787 31.787 31.268 0.519 RESID 36 (V): H 8.148 8.148 8.481 -0.333 RESID 37 (A): N 121.815 121.815 122.313 -0.498 RESID 37 (A): HA 4.168 4.168 4.107 0.061 RESID 37 (A): C 180.404 180.404 179.723 0.681 RESID 37 (A): CA 55.062 55.062 55.229 -0.167 RESID 37 (A): CB 18.114 18.114 18.436 -0.322 RESID 37 (A): H 7.526 7.526 7.807 -0.281 RESID 38 (L): N 122.124 122.124 118.925 3.199 RESID 38 (L): HA 3.574 3.574 3.518 0.056 RESID 38 (L): C 177.815 177.815 178.340 -0.525 RESID 38 (L): CA 57.671 57.671 56.848 0.823 RESID 38 (L): CB 40.383 40.383 41.300 -0.916 RESID 38 (L): H 7.987 7.987 7.578 0.409 RESID 39 (V): N 119.627 119.627 120.825 -1.198 RESID 39 (V): HA 3.295 3.295 3.423 -0.128 RESID 39 (V): C 178.084 178.084 177.698 0.386 RESID 39 (V): CA 67.710 67.710 67.460 0.250 RESID 39 (V): CB 31.393 31.393 31.351 0.042 RESID 39 (V): H 8.410 8.410 8.495 -0.085 RESID 40 (N): N 117.904 117.904 117.556 0.348 RESID 40 (N): HA 4.528 4.528 4.404 0.124 RESID 40 (N): C 177.814 177.814 178.158 -0.344 RESID 40 (N): CA 56.214 56.214 56.072 0.142 RESID 40 (N): CB 37.990 37.990 37.900 0.090 RESID 40 (N): H 8.211 8.211 8.436 -0.225 RESID 41 (E): N 122.117 122.117 121.447 0.670 RESID 41 (E): HA 4.330 4.330 4.205 0.125 RESID 41 (E): C 179.186 179.186 178.592 0.594 RESID 41 (E): CA 59.444 59.444 58.769 0.675 RESID 41 (E): CB 28.935 28.935 29.519 -0.584 RESID 41 (E): H 7.895 7.895 7.410 0.485 RESID 42 (L): N 118.997 118.997 119.833 -0.836 RESID 42 (L): HA 4.036 4.036 3.789 0.247 RESID 42 (L): C 179.072 179.072 178.896 0.176 RESID 42 (L): CA 58.028 58.028 58.500 -0.472 RESID 42 (L): CB 41.053 41.053 41.548 -0.495 RESID 42 (L): H 8.915 8.915 8.592 0.323 RESID 43 (N): N 117.439 117.439 117.329 0.110 RESID 43 (N): HA 4.560 4.560 4.458 0.102 RESID 43 (N): C 177.692 177.692 177.457 0.235 RESID 43 (N): CA 56.224 56.224 56.077 0.147 RESID 43 (N): CB 38.241 38.241 37.697 0.544 RESID 43 (N): H 8.436 8.436 8.643 -0.207 RESID 44 (N): N 121.188 121.188 120.036 1.152 RESID 44 (N): HA 4.647 4.647 4.550 0.097 RESID 44 (N): C 178.704 178.704 177.431 1.273 RESID 44 (N): CA 56.233 56.233 55.989 0.244 RESID 44 (N): CB 37.466 37.466 38.330 -0.864 RESID 44 (N): H 8.079 8.079 7.449 0.630 RESID 45 (I): N 124.315 124.315 120.645 3.670 RESID 45 (I): HA 3.985 3.985 3.639 0.346 RESID 45 (I): C 177.925 177.925 177.774 0.151 RESID 45 (I): CA 65.578 65.578 65.478 0.100 RESID 45 (I): CB 38.903 38.903 37.497 1.406 RESID 45 (I): H 8.533 8.533 8.271 0.262 RESID 46 (K): N 119.624 119.624 120.364 -0.740 RESID 46 (K): HA 3.743 3.743 3.871 -0.128 RESID 46 (K): C 177.699 177.699 178.886 -1.187 RESID 46 (K): CA 60.161 60.161 60.428 -0.267 RESID 46 (K): CB 31.420 31.420 32.281 -0.861 RESID 46 (K): H 8.660 8.660 8.290 0.370 RESID 47 (N): N 116.034 116.034 117.681 -1.647 RESID 47 (N): HA 4.468 4.468 4.472 -0.004 RESID 47 (N): C 177.768 177.768 177.404 0.364 RESID 47 (N): CA 56.538 56.538 56.471 0.067 RESID 47 (N): CB 37.882 37.882 38.485 -0.603 RESID 47 (N): H 8.344 8.344 8.318 0.026 RESID 48 (E): N 121.665 121.665 120.833 0.832 RESID 48 (E): HA 4.044 4.044 4.012 0.032 RESID 48 (E): C 179.915 179.915 179.145 0.770 RESID 48 (E): CA 59.444 59.444 59.645 -0.201 RESID 48 (E): CB 29.230 29.230 29.830 -0.600 RESID 48 (E): H 8.301 8.301 8.408 -0.107 RESID 49 (Y): N 117.600 117.600 118.976 -1.376 RESID 49 (Y): HA 3.992 3.992 4.353 -0.361 RESID 49 (Y): C 178.275 178.275 178.165 0.110 RESID 49 (Y): CA 64.508 64.508 61.085 3.423 RESID 49 (Y): CB 37.881 37.881 38.515 -0.634 RESID 49 (Y): H 8.581 8.581 8.603 -0.022 RESID 50 (L): N 122.126 122.126 120.892 1.234 RESID 50 (L): HA 4.181 4.181 3.793 0.388 RESID 50 (L): C 180.089 180.089 178.868 1.221 RESID 50 (L): CA 59.061 59.061 58.874 0.187 RESID 50 (L): CB 40.096 40.096 41.653 -1.557 RESID 50 (L): H 9.207 9.207 8.839 0.368 RESID 51 (N): N 117.124 117.124 116.687 0.437 RESID 51 (N): HA 4.535 4.535 4.467 0.068 RESID 51 (N): C 177.522 177.522 177.528 -0.006 RESID 51 (N): CA 56.240 56.240 56.307 -0.067 RESID 51 (N): CB 37.898 37.898 38.552 -0.654 RESID 51 (N): H 7.634 7.634 8.082 -0.448 RESID 52 (K): N 119.154 119.154 120.639 -1.485 RESID 52 (K): HA 4.037 4.037 3.912 0.125 RESID 52 (K): C 179.905 179.905 179.089 0.816 RESID 52 (K): CA 59.803 59.803 59.603 0.200 RESID 52 (K): CB 33.215 33.215 32.338 0.877 RESID 52 (K): H 7.663 7.663 7.897 -0.234 RESID 53 (I): N 121.662 121.662 117.167 4.495 RESID 53 (I): HA 3.532 3.532 3.885 -0.353 RESID 53 (I): C 178.489 178.489 177.413 1.076 RESID 53 (I): CA 65.906 65.906 63.916 1.990 RESID 53 (I): CB 38.249 38.249 38.352 -0.103 RESID 53 (I): H 8.493 8.493 8.209 0.284 RESID 54 (V): N 119.477 119.477 118.997 0.480 RESID 54 (V): HA 3.647 3.647 3.873 -0.226 RESID 54 (V): C 176.683 176.683 177.022 -0.339 RESID 54 (V): CA 66.643 66.643 64.382 2.261 RESID 54 (V): CB 31.448 31.448 32.552 -1.104 RESID 54 (V): H 7.598 7.598 7.742 -0.144 RESID 55 (E): N 114.467 114.467 118.530 -4.063 RESID 55 (E): HA 4.281 4.281 4.388 -0.107 RESID 55 (E): C 176.914 176.914 176.391 0.523 RESID 55 (E): CA 56.195 56.195 55.555 0.640 RESID 55 (E): CB 30.354 30.354 30.294 0.060 RESID 55 (E): H 7.064 7.064 7.850 -0.786 RESID 56 (S): N 116.806 116.806 113.779 3.027 RESID 56 (S): HA 4.435 4.435 4.323 0.112 RESID 56 (S): C 175.566 175.566 174.802 0.764 RESID 56 (S): CA 60.163 60.163 58.693 1.470 RESID 56 (S): CB 64.439 64.439 63.653 0.786 RESID 56 (S): H 7.504 7.504 7.834 -0.330 RESID 57 (T): N 111.347 111.347 117.815 -6.468 RESID 57 (T): HA 4.539 4.539 4.531 0.008 RESID 57 (T): C 174.424 174.424 173.910 0.514 RESID 57 (T): CA 61.518 61.518 61.770 -0.252 RESID 57 (T): CB 70.377 70.377 68.934 1.443 RESID 57 (T): H 9.083 9.083 8.483 0.600 RESID 58 (S): N 115.415 115.415 118.406 -2.991 RESID 58 (S): HA 5.059 5.059 4.833 0.226 RESID 58 (S): C 174.278 174.278 174.167 0.111 RESID 58 (S): CA 56.928 56.928 57.753 -0.825 RESID 58 (S): CB 66.570 66.570 65.354 1.216 RESID 58 (S): H 7.689 7.689 7.824 -0.135 RESID 59 (E): N 124.305 124.305 127.490 -3.185 RESID 59 (E): HA 3.990 3.990 4.005 -0.015 RESID 59 (E): C 179.113 179.113 177.831 1.282 RESID 59 (E): CA 60.159 60.159 59.141 1.018 RESID 59 (E): CB 29.616 29.616 28.954 0.662 RESID 59 (E): H 9.719 9.719 9.053 0.666 RESID 60 (S): N 115.406 115.406 116.160 -0.754 RESID 60 (S): HA 4.249 4.249 4.044 0.205 RESID 60 (S): C 177.307 177.307 176.703 0.604 RESID 60 (S): CA 61.259 61.259 60.864 0.395 RESID 60 (S): CB 61.960 61.960 62.645 -0.685 RESID 60 (S): H 8.614 8.614 7.989 0.625 RESID 61 (Q): N 121.656 121.656 123.218 -1.562 RESID 61 (Q): HA 4.107 4.107 4.106 0.001 RESID 61 (Q): C 178.777 178.777 178.132 0.645 RESID 61 (Q): CA 58.743 58.743 58.393 0.350 RESID 61 (Q): CB 28.900 28.900 28.103 0.797 RESID 61 (Q): H 7.669 7.669 8.129 -0.460 RESID 62 (L): N 118.689 118.689 118.391 0.298 RESID 62 (L): HA 4.035 4.035 3.848 0.187 RESID 62 (L): C 178.363 178.363 179.068 -0.705 RESID 62 (L): CA 58.725 58.725 57.929 0.795 RESID 62 (L): CB 41.836 41.836 41.605 0.230 RESID 62 (L): H 7.736 7.736 8.004 -0.268 RESID 63 (Q): N 117.441 117.441 116.933 0.508 RESID 63 (Q): HA 4.078 4.078 4.082 -0.004 RESID 63 (Q): C 179.312 179.312 178.486 0.826 RESID 63 (Q): CA 59.062 59.062 58.448 0.614 RESID 63 (Q): CB 27.819 27.819 28.853 -1.034 RESID 63 (Q): H 7.943 7.943 7.582 0.361 RESID 64 (I): N 120.406 120.406 120.475 -0.069 RESID 64 (I): HA 3.809 3.809 3.881 -0.072 RESID 64 (I): C 178.734 178.734 177.934 0.800 RESID 64 (I): CA 64.722 64.722 62.033 2.688 RESID 64 (I): CB 37.971 37.971 36.793 1.178 RESID 64 (I): H 7.544 7.544 7.722 -0.178 RESID 65 (L): N 120.247 120.247 119.976 0.271 RESID 65 (L): HA 4.212 4.212 4.008 0.204 RESID 65 (L): C 179.685 179.685 179.228 0.457 RESID 65 (L): CA 58.004 58.004 58.152 -0.148 RESID 65 (L): CB 42.553 42.553 41.218 1.335 RESID 65 (L): H 8.361 8.361 8.772 -0.411 RESID 66 (M): N 118.685 118.685 117.152 1.533 RESID 66 (M): HA 3.918 3.918 4.068 -0.150 RESID 66 (M): C 178.906 178.906 178.345 0.561 RESID 66 (M): CA 59.467 59.467 59.275 0.192 RESID 66 (M): CB 33.519 33.519 32.431 1.088 RESID 66 (M): H 8.458 8.458 7.587 0.871 RESID 67 (M): N 118.685 118.685 117.587 1.098 RESID 67 (M): HA 4.098 4.098 4.181 -0.083 RESID 67 (M): C 178.781 178.781 178.868 -0.087 RESID 67 (M): CA 58.379 58.379 56.894 1.485 RESID 67 (M): CB 32.031 32.031 30.693 1.338 RESID 67 (M): H 7.559 7.559 7.690 -0.131 RESID 68 (E): N 122.128 122.128 120.846 1.282 RESID 68 (E): HA 3.990 3.990 4.034 -0.044 RESID 68 (E): C 178.803 178.803 179.217 -0.414 RESID 68 (E): CA 59.459 59.459 59.767 -0.309 RESID 68 (E): CB 30.706 30.706 29.150 1.556 RESID 68 (E): H 8.895 8.895 8.711 0.184 RESID 69 (S): N 114.769 114.769 115.370 -0.601 RESID 69 (S): HA 2.872 2.872 3.614 -0.742 RESID 69 (S): C 175.801 175.801 176.578 -0.777 RESID 69 (S): CA 62.000 62.000 61.484 0.515 RESID 69 (S): CB 62.282 62.282 62.773 -0.491 RESID 69 (S): H 8.161 8.161 8.212 -0.051 RESID 70 (R): N 120.552 120.552 121.069 -0.517 RESID 70 (R): HA 3.744 3.744 3.635 0.109 RESID 70 (R): C 177.654 177.654 178.326 -0.672 RESID 70 (R): CA 59.793 59.793 59.889 -0.096 RESID 70 (R): CB 29.974 29.974 29.693 0.281 RESID 70 (R): H 6.945 6.945 8.253 -1.308 RESID 71 (S): N 113.064 113.064 113.724 -0.660 RESID 71 (S): HA 4.275 4.275 4.246 0.029 RESID 71 (S): C 177.491 177.491 176.464 1.027 RESID 71 (S): CA 61.571 61.571 60.955 0.616 RESID 71 (S): CB 62.710 62.710 62.597 0.112 RESID 71 (S): H 7.721 7.721 8.288 -0.567 RESID 72 (K): N 121.657 121.657 121.695 -0.038 RESID 72 (K): HA 4.170 4.170 4.036 0.134 RESID 72 (K): C 180.429 180.429 179.220 1.209 RESID 72 (K): CA 58.725 58.725 59.282 -0.557 RESID 72 (K): CB 32.131 32.131 32.313 -0.182 RESID 72 (K): H 8.414 8.414 8.270 0.144 RESID 73 (V): N 123.222 123.222 120.646 2.576 RESID 73 (V): HA 3.598 3.598 3.492 0.106 RESID 73 (V): C 176.929 176.929 177.355 -0.426 RESID 73 (V): CA 66.975 66.975 67.454 -0.479 RESID 73 (V): CB 31.704 31.704 31.811 -0.107 RESID 73 (V): H 8.421 8.421 8.455 -0.034 RESID 74 (D): N 120.101 120.101 119.640 0.461 RESID 74 (D): HA 4.393 4.393 4.364 0.029 RESID 74 (D): C 180.001 180.001 178.460 1.541 RESID 74 (D): CA 57.324 57.324 58.328 -1.004 RESID 74 (D): CB 39.326 39.326 40.967 -1.641 RESID 74 (D): H 8.674 8.674 8.372 0.302 RESID 75 (E): N 121.349 121.349 119.864 1.485 RESID 75 (E): HA 4.113 4.113 4.086 0.027 RESID 75 (E): C 178.732 178.732 178.590 0.142 RESID 75 (E): CA 59.083 59.083 59.381 -0.298 RESID 75 (E): CB 29.975 29.975 29.796 0.179 RESID 75 (E): H 8.475 8.475 8.170 0.305 RESID 76 (A): N 124.160 124.160 122.270 1.890 RESID 76 (A): HA 4.281 4.281 4.123 0.158 RESID 76 (A): C 179.906 179.906 179.962 -0.056 RESID 76 (A): CA 55.530 55.530 55.081 0.449 RESID 76 (A): CB 17.424 17.424 18.444 -1.020 RESID 76 (A): H 7.944 7.944 7.732 0.212 RESID 77 (V): N 117.439 117.439 118.453 -1.014 RESID 77 (V): HA 3.644 3.644 3.487 0.157 RESID 77 (V): C 178.784 178.784 178.665 0.119 RESID 77 (V): CA 66.958 66.958 66.352 0.606 RESID 77 (V): CB 31.807 31.807 31.599 0.208 RESID 77 (V): H 8.204 8.204 8.195 0.009 RESID 78 (S): N 113.687 113.687 115.227 -1.540 RESID 78 (S): HA 4.266 4.266 4.159 0.107 RESID 78 (S): C 176.762 176.762 176.047 0.715 RESID 78 (S): CA 61.241 61.241 61.716 -0.475 RESID 78 (S): CB 62.678 62.678 63.123 -0.445 RESID 78 (S): H 7.935 7.935 8.039 -0.104 RESID 79 (K): N 121.029 121.029 120.113 0.916 RESID 79 (K): HA 4.070 4.070 4.100 -0.030 RESID 79 (K): C 178.135 178.135 177.847 0.288 RESID 79 (K): CA 58.723 58.723 58.633 0.090 RESID 79 (K): CB 32.489 32.489 32.602 -0.113 RESID 79 (K): H 7.989 7.989 8.146 -0.157 RESID 80 (F): N 117.437 117.437 115.515 1.922 RESID 80 (F): HA 4.490 4.490 4.652 -0.162 RESID 80 (F): C 176.236 176.236 175.800 0.436 RESID 80 (F): CA 59.444 59.444 58.658 0.786 RESID 80 (F): CB 40.032 40.032 40.075 -0.043 RESID 80 (F): H 7.838 7.838 7.839 -0.001 RESID 81 (E): N 120.092 120.092 118.794 1.298 RESID 81 (E): HA 4.290 4.290 4.199 0.091 RESID 81 (E): C 175.715 175.715 176.452 -0.737 RESID 81 (E): CA 56.928 56.928 58.208 -1.280 RESID 81 (E): CB 29.997 29.997 30.216 -0.219 RESID 81 (E): H 7.864 7.864 7.954 -0.090 N HA C CA CB H RESID 3 (S): 1.103 0.090 1.557 0.078 -0.720 -0.123 RESID 4 (E): 0.378 -0.139 1.405 0.616 -1.075 0.207 RESID 5 (R): 2.386 -0.197 -0.008 1.853 1.343 0.554 RESID 6 (D): 0.666 -0.041 0.628 1.235 -0.022 -0.674 RESID 7 (K): 0.301 -0.148 0.573 0.914 0.265 0.299 RESID 8 (A): -0.186 0.362 -0.679 0.070 1.067 -0.342 RESID 9 (R): 2.297 -0.266 -0.216 0.781 0.085 0.204 RESID 10 (K): -2.059 -0.108 0.090 0.890 0.264 0.126 RESID 11 (E): -1.612 0.020 1.213 0.515 -0.107 -0.337 RESID 12 (V): 6.454 0.057 0.484 0.855 0.238 0.741 RESID 13 (E): -3.686 -0.133 1.065 0.411 0.523 0.931 RESID 14 (E): -1.200 -0.103 0.152 0.683 -0.202 0.451 RESID 15 (Y): 0.981 0.095 0.140 0.615 -0.095 0.447 RESID 16 (V): -2.925 -0.046 -0.818 0.731 -0.058 -0.465 RESID 17 (K): 0.367 -0.052 1.332 0.304 0.913 -0.375 RESID 18 (K): 0.215 -0.077 0.362 -0.197 -0.199 0.606 RESID 19 (I): 0.443 0.127 -6.194 -2.186 -0.917 -0.548 RESID 20 (V): 3.881 -0.101 -0.377 0.832 0.298 0.523 RESID 21 (G): -0.408 ----- 0.902 -0.046 ----- -0.013 RESID 22 (E): 1.359 -0.147 -0.044 0.551 0.435 -0.354 RESID 23 (S): 1.548 -0.064 0.962 2.405 -0.173 0.049 RESID 24 (Y): -0.975 -0.125 0.808 0.522 -0.122 0.405 RESID 25 (A): -0.061 0.080 0.696 0.100 -0.613 0.256 RESID 26 (K): -1.173 0.121 0.375 -0.369 1.196 -0.579 RESID 27 (S): 0.115 -0.320 2.099 1.507 -2.334 0.128 RESID 28 (T): -1.511 -0.109 ----- -0.806 -0.061 -0.542 RESID 29 (K): ----- 0.365 ----- -2.821 0.374 ----- RESID 30 (K): ----- 0.025 ----- 0.207 ----- ----- RESID 31 (R): ----- 0.146 ----- 1.491 1.550 ----- RESID 32 (H): ----- 0.241 -0.219 -1.304 1.905 ----- RESID 33 (T): -5.476 0.373 0.132 -0.733 0.165 0.952 RESID 34 (I): 1.987 0.238 -0.762 -1.161 0.139 -0.067 RESID 35 (T): 1.764 0.248 -0.961 -3.236 0.505 0.555 RESID 36 (V): -2.116 -0.189 0.242 -0.676 0.519 -0.333 RESID 37 (A): -0.498 0.061 0.681 -0.167 -0.322 -0.281 RESID 38 (L): 3.199 0.056 -0.525 0.823 -0.916 0.409 RESID 39 (V): -1.198 -0.128 0.386 0.250 0.042 -0.085 RESID 40 (N): 0.348 0.124 -0.344 0.142 0.090 -0.225 RESID 41 (E): 0.670 0.125 0.594 0.675 -0.584 0.485 RESID 42 (L): -0.836 0.247 0.176 -0.472 -0.495 0.323 RESID 43 (N): 0.110 0.102 0.235 0.147 0.544 -0.207 RESID 44 (N): 1.152 0.097 1.273 0.244 -0.864 0.630 RESID 45 (I): 3.670 0.346 0.151 0.100 1.406 0.262 RESID 46 (K): -0.740 -0.128 -1.187 -0.267 -0.861 0.370 RESID 47 (N): -1.647 -0.004 0.364 0.067 -0.603 0.026 RESID 48 (E): 0.832 0.032 0.770 -0.201 -0.600 -0.107 RESID 49 (Y): -1.376 -0.361 0.110 3.423 -0.634 -0.022 RESID 50 (L): 1.234 0.388 1.221 0.187 -1.557 0.368 RESID 51 (N): 0.437 0.068 -0.006 -0.067 -0.654 -0.448 RESID 52 (K): -1.485 0.125 0.816 0.200 0.877 -0.234 RESID 53 (I): 4.495 -0.353 1.076 1.990 -0.103 0.284 RESID 54 (V): 0.480 -0.226 -0.339 2.261 -1.104 -0.144 RESID 55 (E): -4.063 -0.107 0.523 0.640 0.060 -0.786 RESID 56 (S): 3.027 0.112 0.764 1.470 0.786 -0.330 RESID 57 (T): -6.468 0.008 0.514 -0.252 1.443 0.600 RESID 58 (S): -2.991 0.226 0.111 -0.825 1.216 -0.135 RESID 59 (E): -3.185 -0.015 1.282 1.018 0.662 0.666 RESID 60 (S): -0.754 0.205 0.604 0.395 -0.685 0.625 RESID 61 (Q): -1.562 0.001 0.645 0.350 0.797 -0.460 RESID 62 (L): 0.298 0.187 -0.705 0.795 0.230 -0.268 RESID 63 (Q): 0.508 -0.004 0.826 0.614 -1.034 0.361 RESID 64 (I): -0.069 -0.072 0.800 2.688 1.178 -0.178 RESID 65 (L): 0.271 0.204 0.457 -0.148 1.335 -0.411 RESID 66 (M): 1.533 -0.150 0.561 0.192 1.088 0.871 RESID 67 (M): 1.098 -0.083 -0.087 1.485 1.338 -0.131 RESID 68 (E): 1.282 -0.044 -0.414 -0.309 1.556 0.184 RESID 69 (S): -0.601 -0.742 -0.777 0.515 -0.491 -0.051 RESID 70 (R): -0.517 0.109 -0.672 -0.096 0.281 -1.308 RESID 71 (S): -0.660 0.029 1.027 0.616 0.112 -0.567 RESID 72 (K): -0.038 0.134 1.209 -0.557 -0.182 0.144 RESID 73 (V): 2.576 0.106 -0.426 -0.479 -0.107 -0.034 RESID 74 (D): 0.461 0.029 1.541 -1.004 -1.641 0.302 RESID 75 (E): 1.485 0.027 0.142 -0.298 0.179 0.305 RESID 76 (A): 1.890 0.158 -0.056 0.449 -1.020 0.212 RESID 77 (V): -1.014 0.157 0.119 0.606 0.208 0.009 RESID 78 (S): -1.540 0.107 0.715 -0.475 -0.445 -0.104 RESID 79 (K): 0.916 -0.030 0.288 0.090 -0.113 -0.157 RESID 80 (F): 1.922 -0.162 0.436 0.786 -0.043 -0.001 RESID 81 (E): 1.298 0.091 -0.737 -1.280 -0.219 -0.090 DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 76 Average Difference: -0.070 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 81 Average Difference: -0.021 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 76 Average Difference: -0.263 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 80 Average Difference: -0.275 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 78 Average Difference: -0.056 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 76 Average Difference: -0.036 +/- 0.439 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 119.310 0.651 RESID 2 (D): HA 4.440 4.440 4.369 0.071 RESID 2 (D): C 178.594 178.594 177.892 0.702 RESID 2 (D): CA 57.997 57.997 57.572 0.425 RESID 2 (D): CB 40.098 40.098 39.998 0.100 RESID 2 (D): H 8.260 8.260 8.702 -0.442 RESID 3 (S): N 115.401 115.401 115.538 -0.137 RESID 3 (S): HA 4.358 4.358 4.196 0.162 RESID 3 (S): C 177.657 177.657 176.627 1.030 RESID 3 (S): CA 60.656 60.656 60.894 -0.238 RESID 3 (S): CB 62.319 62.319 62.883 -0.564 RESID 3 (S): H 8.112 8.112 8.301 -0.189 RESID 4 (E): N 122.287 122.287 121.896 0.391 RESID 4 (E): HA 4.045 4.045 4.076 -0.031 RESID 4 (E): C 180.035 180.035 178.469 1.566 RESID 4 (E): CA 59.072 59.072 59.270 -0.198 RESID 4 (E): CB 28.538 28.538 29.241 -0.703 RESID 4 (E): H 8.472 8.472 8.569 -0.097 RESID 5 (R): N 121.026 121.026 118.273 2.753 RESID 5 (R): HA 3.894 3.894 4.100 -0.206 RESID 5 (R): C 178.298 178.298 178.101 0.197 RESID 5 (R): CA 60.564 60.564 59.404 1.159 RESID 5 (R): CB 30.681 30.681 29.790 0.891 RESID 5 (R): H 8.771 8.771 8.170 0.601 RESID 6 (D): N 119.775 119.775 120.375 -0.600 RESID 6 (D): HA 4.455 4.455 4.466 -0.011 RESID 6 (D): C 178.676 178.676 178.072 0.604 RESID 6 (D): CA 57.956 57.956 57.556 0.400 RESID 6 (D): CB 40.774 40.774 40.987 -0.213 RESID 6 (D): H 7.889 7.889 8.493 -0.604 RESID 7 (K): N 119.937 119.937 119.446 0.491 RESID 7 (K): HA 4.014 4.014 3.997 0.017 RESID 7 (K): C 178.977 178.977 178.558 0.419 RESID 7 (K): CA 59.793 59.793 59.455 0.339 RESID 7 (K): CB 32.850 32.850 32.135 0.715 RESID 7 (K): H 7.950 7.950 8.114 -0.164 RESID 8 (A): N 122.436 122.436 122.946 -0.510 RESID 8 (A): HA 4.478 4.478 4.107 0.371 RESID 8 (A): C 178.764 178.764 179.511 -0.747 RESID 8 (A): CA 55.168 55.168 54.978 0.189 RESID 8 (A): CB 19.502 19.502 18.585 0.917 RESID 8 (A): H 7.976 7.976 8.064 -0.088 RESID 9 (R): N 118.059 118.059 116.980 1.079 RESID 9 (R): HA 3.801 3.801 3.979 -0.178 RESID 9 (R): C 177.874 177.874 178.314 -0.440 RESID 9 (R): CA 59.794 59.794 59.118 0.676 RESID 9 (R): CB 29.989 29.989 29.847 0.142 RESID 9 (R): H 8.489 8.489 8.424 0.065 RESID 10 (K): N 118.064 118.064 120.269 -2.205 RESID 10 (K): HA 4.138 4.138 4.072 0.066 RESID 10 (K): C 178.619 178.619 178.800 -0.181 RESID 10 (K): CA 59.421 59.421 58.952 0.470 RESID 10 (K): CB 32.467 32.467 32.031 0.436 RESID 10 (K): H 7.833 7.833 8.022 -0.189 RESID 11 (E): N 118.845 118.845 119.576 -0.731 RESID 11 (E): HA 4.107 4.107 4.103 0.004 RESID 11 (E): C 180.137 180.137 179.151 0.986 RESID 11 (E): CA 59.803 59.803 59.607 0.196 RESID 11 (E): CB 29.248 29.248 29.609 -0.361 RESID 11 (E): H 7.991 7.991 8.204 -0.213 RESID 12 (V): N 120.562 120.562 115.145 5.417 RESID 12 (V): HA 3.851 3.851 3.849 0.002 RESID 12 (V): C 178.182 178.182 177.758 0.424 RESID 12 (V): CA 66.625 66.625 65.958 0.667 RESID 12 (V): CB 31.784 31.784 31.755 0.029 RESID 12 (V): H 8.173 8.173 7.875 0.298 RESID 13 (E): N 117.912 117.912 121.487 -3.575 RESID 13 (E): HA 3.841 3.841 3.960 -0.119 RESID 13 (E): C 179.959 179.959 178.774 1.185 RESID 13 (E): CA 60.498 60.498 60.105 0.393 RESID 13 (E): CB 30.014 30.014 29.393 0.621 RESID 13 (E): H 8.624 8.624 8.340 0.284 RESID 14 (E): N 117.909 117.909 118.935 -1.026 RESID 14 (E): HA 4.025 4.025 4.028 -0.003 RESID 14 (E): C 179.020 179.020 179.065 -0.045 RESID 14 (E): CA 59.442 59.442 59.087 0.355 RESID 14 (E): CB 29.257 29.257 29.180 0.077 RESID 14 (E): H 8.904 8.904 8.227 0.677 RESID 15 (Y): N 122.592 122.592 121.599 0.993 RESID 15 (Y): HA 4.359 4.359 4.206 0.153 RESID 15 (Y): C 177.581 177.581 177.430 0.151 RESID 15 (Y): CA 62.430 62.430 60.600 1.830 RESID 15 (Y): CB 38.541 38.541 38.725 -0.184 RESID 15 (Y): H 8.170 8.170 7.893 0.277 RESID 16 (V): N 116.497 116.497 119.267 -2.770 RESID 16 (V): HA 3.386 3.386 3.241 0.145 RESID 16 (V): C 177.221 177.221 177.537 -0.316 RESID 16 (V): CA 68.053 68.053 67.150 0.903 RESID 16 (V): CB 31.427 31.427 31.765 -0.338 RESID 16 (V): H 7.953 7.953 8.274 -0.321 RESID 17 (K): N 118.530 118.530 118.360 0.170 RESID 17 (K): HA 3.922 3.922 3.957 -0.035 RESID 17 (K): C 179.742 179.742 178.601 1.141 RESID 17 (K): CA 60.145 60.145 59.523 0.622 RESID 17 (K): CB 32.827 32.827 31.827 1.000 RESID 17 (K): H 8.274 8.274 8.244 0.030 RESID 18 (K): N 121.031 121.031 120.615 0.416 RESID 18 (K): HA 4.018 4.018 4.093 -0.075 RESID 18 (K): C 178.962 178.962 178.715 0.247 RESID 18 (K): CA 59.085 59.085 59.397 -0.312 RESID 18 (K): CB 32.132 32.132 32.552 -0.420 RESID 18 (K): H 7.946 7.946 7.773 0.173 RESID 19 (I): N 120.718 120.718 120.044 0.674 RESID 19 (I): HA 3.727 3.727 3.755 -0.028 RESID 19 (I): C 172.120 172.120 178.228 -6.108 RESID 19 (I): CA 62.128 62.128 63.902 -1.774 RESID 19 (I): CB 35.988 35.988 36.843 -0.855 RESID 19 (I): H 7.796 7.796 8.264 -0.468 RESID 20 (V): N 124.792 124.792 121.340 3.452 RESID 20 (V): HA 3.312 3.312 3.575 -0.263 RESID 20 (V): C 177.873 177.873 178.023 -0.150 RESID 20 (V): CA 67.738 67.738 67.315 0.423 RESID 20 (V): CB 31.772 31.772 30.972 0.800 RESID 20 (V): H 9.190 9.190 8.549 0.641 RESID 21 (G): N 106.034 106.034 107.175 -1.141 RESID 21 (G): C 177.470 177.470 176.317 1.153 RESID 21 (G): CA 47.226 47.226 47.281 -0.055 RESID 21 (G): H 8.117 8.117 8.002 0.115 RESID 22 (E): N 122.282 122.282 121.002 1.280 RESID 22 (E): HA 4.104 4.104 4.043 0.061 RESID 22 (E): C 178.827 178.827 179.007 -0.180 RESID 22 (E): CA 59.016 59.016 58.857 0.159 RESID 22 (E): CB 29.619 29.619 28.985 0.633 RESID 22 (E): H 8.197 8.197 8.333 -0.136 RESID 23 (S): N 116.812 116.812 116.627 0.185 RESID 23 (S): HA 4.201 4.201 4.105 0.096 RESID 23 (S): C 177.084 177.084 176.374 0.710 RESID 23 (S): CA 61.998 61.998 61.492 0.506 RESID 23 (S): CB 62.105 62.105 63.022 -0.917 RESID 23 (S): H 8.285 8.285 8.203 0.082 RESID 24 (Y): N 120.879 120.879 117.258 3.621 RESID 24 (Y): HA 4.396 4.396 4.484 -0.088 RESID 24 (Y): C 178.846 178.846 176.066 2.780 RESID 24 (Y): CA 61.189 61.189 59.594 1.595 RESID 24 (Y): CB 37.866 37.866 38.142 -0.276 RESID 24 (Y): H 8.254 8.254 7.996 0.258 RESID 25 (A): N 122.124 122.124 120.726 1.398 RESID 25 (A): HA 4.251 4.251 4.289 -0.038 RESID 25 (A): C 178.999 178.999 177.976 1.023 RESID 25 (A): CA 54.608 54.608 53.388 1.220 RESID 25 (A): CB 18.108 18.108 19.446 -1.338 RESID 25 (A): H 8.018 8.018 7.252 0.766 RESID 26 (K): N 115.251 115.251 118.926 -3.675 RESID 26 (K): HA 4.459 4.459 4.320 0.139 RESID 26 (K): C 176.598 176.598 177.645 -1.047 RESID 26 (K): CA 56.209 56.209 56.489 -0.280 RESID 26 (K): CB 33.191 33.191 33.105 0.086 RESID 26 (K): H 7.533 7.533 8.201 -0.668 RESID 27 (S): N 115.400 115.400 116.634 -1.234 RESID 27 (S): HA 4.332 4.332 4.649 -0.317 RESID 27 (S): C 174.768 174.768 173.707 1.061 RESID 27 (S): CA 58.808 58.808 57.968 0.840 RESID 27 (S): CB 63.397 63.397 64.906 -1.509 RESID 27 (S): H 7.570 7.570 7.951 -0.381 RESID 28 (T): N 114.468 114.468 113.353 1.115 RESID 28 (T): HA 4.649 4.649 4.676 -0.027 RESID 28 (T): CA 60.242 60.242 60.605 -0.363 RESID 28 (T): CB 71.544 71.544 70.366 1.178 RESID 28 (T): H 7.725 7.725 8.457 -0.732 RESID 29 (K): HA 4.300 4.300 4.085 0.215 RESID 29 (K): CA 57.974 57.974 59.093 -1.119 RESID 29 (K): CB 32.820 32.820 32.311 0.509 RESID 30 (K): HA 4.154 4.154 4.153 0.001 RESID 30 (K): CA 58.725 58.725 57.791 0.934 RESID 31 (R): HA 4.533 4.533 4.675 -0.142 RESID 31 (R): CA 56.137 56.137 54.068 2.070 RESID 31 (R): CB 31.003 31.003 29.472 1.531 RESID 32 (H): HA 4.570 4.570 4.225 0.345 RESID 32 (H): C 176.136 176.136 176.359 -0.223 RESID 32 (H): CA 58.689 58.689 60.952 -2.263 RESID 32 (H): CB 30.731 30.731 29.756 0.975 RESID 33 (T): N 111.162 111.162 115.602 -4.440 RESID 33 (T): HA 3.976 3.976 3.999 -0.023 RESID 33 (T): C 176.807 176.807 176.705 0.102 RESID 33 (T): CA 65.194 65.194 67.281 -2.087 RESID 33 (T): CB 68.428 68.428 68.298 0.130 RESID 33 (T): H 8.355 8.355 8.707 -0.352 RESID 34 (I): N 123.220 123.220 120.572 2.648 RESID 34 (I): HA 4.047 4.047 4.002 0.045 RESID 34 (I): C 176.944 176.944 177.815 -0.871 RESID 34 (I): CA 63.746 63.746 63.166 0.579 RESID 34 (I): CB 37.905 37.905 36.696 1.209 RESID 34 (I): H 7.824 7.824 7.480 0.344 RESID 35 (T): N 118.694 118.694 118.380 0.314 RESID 35 (T): HA 4.103 4.103 3.861 0.242 RESID 35 (T): C 175.385 175.385 176.882 -1.497 RESID 35 (T): CA 63.339 63.339 66.779 -3.440 RESID 35 (T): CB 68.428 68.428 68.477 -0.049 RESID 35 (T): H 8.053 8.053 7.849 0.204 RESID 36 (V): N 120.252 120.252 122.398 -2.146 RESID 36 (V): HA 3.494 3.494 3.540 -0.046 RESID 36 (V): C 177.667 177.667 177.791 -0.124 RESID 36 (V): CA 66.312 66.312 66.667 -0.355 RESID 36 (V): CB 31.787 31.787 31.442 0.345 RESID 36 (V): H 8.148 8.148 8.249 -0.101 RESID 37 (A): N 121.815 121.815 122.999 -1.184 RESID 37 (A): HA 4.168 4.168 4.091 0.077 RESID 37 (A): C 180.404 180.404 179.413 0.991 RESID 37 (A): CA 55.062 55.062 55.466 -0.404 RESID 37 (A): CB 18.114 18.114 18.496 -0.382 RESID 37 (A): H 7.526 7.526 8.371 -0.845 RESID 38 (L): N 122.124 122.124 119.248 2.876 RESID 38 (L): HA 3.574 3.574 3.410 0.164 RESID 38 (L): C 177.815 177.815 178.438 -0.623 RESID 38 (L): CA 57.671 57.671 56.870 0.801 RESID 38 (L): CB 40.383 40.383 41.219 -0.836 RESID 38 (L): H 7.987 7.987 7.880 0.107 RESID 39 (V): N 119.627 119.627 120.432 -0.805 RESID 39 (V): HA 3.295 3.295 3.313 -0.018 RESID 39 (V): C 178.084 178.084 177.665 0.419 RESID 39 (V): CA 67.710 67.710 67.394 0.316 RESID 39 (V): CB 31.393 31.393 31.396 -0.003 RESID 39 (V): H 8.410 8.410 8.489 -0.079 RESID 40 (N): N 117.904 117.904 117.396 0.508 RESID 40 (N): HA 4.528 4.528 4.436 0.092 RESID 40 (N): C 177.814 177.814 177.876 -0.062 RESID 40 (N): CA 56.214 56.214 56.361 -0.147 RESID 40 (N): CB 37.990 37.990 38.352 -0.362 RESID 40 (N): H 8.211 8.211 8.149 0.062 RESID 41 (E): N 122.117 122.117 121.758 0.359 RESID 41 (E): HA 4.330 4.330 4.147 0.183 RESID 41 (E): C 179.186 179.186 178.572 0.614 RESID 41 (E): CA 59.444 59.444 58.796 0.648 RESID 41 (E): CB 28.935 28.935 29.369 -0.433 RESID 41 (E): H 7.895 7.895 8.011 -0.116 RESID 42 (L): N 118.997 118.997 119.135 -0.138 RESID 42 (L): HA 4.036 4.036 3.765 0.271 RESID 42 (L): C 179.072 179.072 178.823 0.249 RESID 42 (L): CA 58.028 58.028 58.396 -0.368 RESID 42 (L): CB 41.053 41.053 41.474 -0.421 RESID 42 (L): H 8.915 8.915 8.601 0.314 RESID 43 (N): N 117.439 117.439 116.861 0.578 RESID 43 (N): HA 4.560 4.560 4.472 0.088 RESID 43 (N): C 177.692 177.692 177.249 0.443 RESID 43 (N): CA 56.224 56.224 56.379 -0.155 RESID 43 (N): CB 38.241 38.241 38.257 -0.016 RESID 43 (N): H 8.436 8.436 8.287 0.149 RESID 44 (N): N 121.188 121.188 120.589 0.599 RESID 44 (N): HA 4.647 4.647 4.608 0.039 RESID 44 (N): C 178.704 178.704 177.376 1.328 RESID 44 (N): CA 56.233 56.233 55.852 0.381 RESID 44 (N): CB 37.466 37.466 38.545 -1.079 RESID 44 (N): H 8.079 8.079 7.790 0.289 RESID 45 (I): N 124.315 124.315 121.489 2.826 RESID 45 (I): HA 3.985 3.985 3.768 0.217 RESID 45 (I): C 177.925 177.925 178.328 -0.403 RESID 45 (I): CA 65.578 65.578 65.608 -0.030 RESID 45 (I): CB 38.903 38.903 37.750 1.153 RESID 45 (I): H 8.533 8.533 8.586 -0.053 RESID 46 (K): N 119.624 119.624 119.942 -0.318 RESID 46 (K): HA 3.743 3.743 3.899 -0.156 RESID 46 (K): C 177.699 177.699 178.628 -0.929 RESID 46 (K): CA 60.161 60.161 60.374 -0.213 RESID 46 (K): CB 31.420 31.420 32.293 -0.873 RESID 46 (K): H 8.660 8.660 8.222 0.438 RESID 47 (N): N 116.034 116.034 117.930 -1.896 RESID 47 (N): HA 4.468 4.468 4.395 0.073 RESID 47 (N): C 177.768 177.768 177.275 0.493 RESID 47 (N): CA 56.538 56.538 56.682 -0.144 RESID 47 (N): CB 37.882 37.882 38.420 -0.538 RESID 47 (N): H 8.344 8.344 8.315 0.029 RESID 48 (E): N 121.665 121.665 120.702 0.963 RESID 48 (E): HA 4.044 4.044 3.969 0.075 RESID 48 (E): C 179.915 179.915 179.074 0.841 RESID 48 (E): CA 59.444 59.444 59.635 -0.191 RESID 48 (E): CB 29.230 29.230 29.839 -0.609 RESID 48 (E): H 8.301 8.301 8.455 -0.154 RESID 49 (Y): N 117.600 117.600 118.343 -0.743 RESID 49 (Y): HA 3.992 3.992 4.264 -0.272 RESID 49 (Y): C 178.275 178.275 178.144 0.131 RESID 49 (Y): CA 64.508 64.508 61.597 2.911 RESID 49 (Y): CB 37.881 37.881 38.704 -0.823 RESID 49 (Y): H 8.581 8.581 8.391 0.190 RESID 50 (L): N 122.126 122.126 121.427 0.699 RESID 50 (L): HA 4.181 4.181 3.823 0.358 RESID 50 (L): C 180.089 180.089 178.602 1.487 RESID 50 (L): CA 59.061 59.061 58.827 0.234 RESID 50 (L): CB 40.096 40.096 41.482 -1.386 RESID 50 (L): H 9.207 9.207 8.968 0.239 RESID 51 (N): N 117.124 117.124 116.773 0.351 RESID 51 (N): HA 4.535 4.535 4.444 0.091 RESID 51 (N): C 177.522 177.522 177.769 -0.247 RESID 51 (N): CA 56.240 56.240 56.294 -0.054 RESID 51 (N): CB 37.898 37.898 38.600 -0.702 RESID 51 (N): H 7.634 7.634 8.191 -0.557 RESID 52 (K): N 119.154 119.154 120.690 -1.536 RESID 52 (K): HA 4.037 4.037 3.967 0.070 RESID 52 (K): C 179.905 179.905 179.121 0.784 RESID 52 (K): CA 59.803 59.803 59.427 0.376 RESID 52 (K): CB 33.215 33.215 32.340 0.875 RESID 52 (K): H 7.663 7.663 7.522 0.141 RESID 53 (I): N 121.662 121.662 121.582 0.080 RESID 53 (I): HA 3.532 3.532 3.812 -0.280 RESID 53 (I): C 178.489 178.489 178.908 -0.419 RESID 53 (I): CA 65.906 65.906 65.223 0.683 RESID 53 (I): CB 38.249 38.249 38.153 0.096 RESID 53 (I): H 8.493 8.493 8.452 0.041 RESID 54 (V): N 119.477 119.477 119.614 -0.137 RESID 54 (V): HA 3.647 3.647 3.690 -0.043 RESID 54 (V): C 176.683 176.683 176.761 -0.078 RESID 54 (V): CA 66.643 66.643 65.860 0.783 RESID 54 (V): CB 31.448 31.448 31.964 -0.516 RESID 54 (V): H 7.598 7.598 8.300 -0.702 RESID 55 (E): N 114.467 114.467 118.136 -3.669 RESID 55 (E): HA 4.281 4.281 4.376 -0.095 RESID 55 (E): C 176.914 176.914 175.750 1.164 RESID 55 (E): CA 56.195 56.195 55.105 1.090 RESID 55 (E): CB 30.354 30.354 29.311 1.043 RESID 55 (E): H 7.064 7.064 7.982 -0.918 RESID 56 (S): N 116.806 116.806 116.736 0.070 RESID 56 (S): HA 4.435 4.435 4.414 0.021 RESID 56 (S): C 175.566 175.566 175.216 0.350 RESID 56 (S): CA 60.163 60.163 59.271 0.892 RESID 56 (S): CB 64.439 64.439 63.155 1.284 RESID 56 (S): H 7.504 7.504 7.435 0.069 RESID 57 (T): N 111.347 111.347 122.427 -11.080 RESID 57 (T): HA 4.539 4.539 4.308 0.231 RESID 57 (T): C 174.424 174.424 173.585 0.839 RESID 57 (T): CA 61.518 61.518 61.948 -0.430 RESID 57 (T): CB 70.377 70.377 68.107 2.270 RESID 57 (T): H 9.083 9.083 8.822 0.261 RESID 58 (S): N 115.415 115.415 116.240 -0.825 RESID 58 (S): HA 5.059 5.059 4.633 0.426 RESID 58 (S): C 174.278 174.278 173.611 0.667 RESID 58 (S): CA 56.928 56.928 57.803 -0.875 RESID 58 (S): CB 66.570 66.570 65.137 1.433 RESID 58 (S): H 7.689 7.689 7.527 0.162 RESID 59 (E): N 124.305 124.305 126.606 -2.301 RESID 59 (E): HA 3.990 3.990 4.081 -0.091 RESID 59 (E): C 179.113 179.113 177.820 1.293 RESID 59 (E): CA 60.159 60.159 59.095 1.064 RESID 59 (E): CB 29.616 29.616 29.576 0.039 RESID 59 (E): H 9.719 9.719 8.881 0.838 RESID 60 (S): N 115.406 115.406 116.507 -1.101 RESID 60 (S): HA 4.249 4.249 4.044 0.205 RESID 60 (S): C 177.307 177.307 176.846 0.461 RESID 60 (S): CA 61.259 61.259 60.980 0.279 RESID 60 (S): CB 61.960 61.960 62.314 -0.354 RESID 60 (S): H 8.614 8.614 8.323 0.291 RESID 61 (Q): N 121.656 121.656 121.789 -0.133 RESID 61 (Q): HA 4.107 4.107 4.124 -0.017 RESID 61 (Q): C 178.777 178.777 178.383 0.394 RESID 61 (Q): CA 58.743 58.743 58.535 0.208 RESID 61 (Q): CB 28.900 28.900 28.363 0.537 RESID 61 (Q): H 7.669 7.669 8.252 -0.583 RESID 62 (L): N 118.689 118.689 118.719 -0.030 RESID 62 (L): HA 4.035 4.035 3.980 0.055 RESID 62 (L): C 178.363 178.363 179.454 -1.091 RESID 62 (L): CA 58.725 58.725 57.829 0.896 RESID 62 (L): CB 41.836 41.836 41.759 0.077 RESID 62 (L): H 7.736 7.736 7.863 -0.127 RESID 63 (Q): N 117.441 117.441 117.269 0.172 RESID 63 (Q): HA 4.078 4.078 4.027 0.051 RESID 63 (Q): C 179.312 179.312 178.642 0.670 RESID 63 (Q): CA 59.062 59.062 58.658 0.404 RESID 63 (Q): CB 27.819 27.819 28.810 -0.991 RESID 63 (Q): H 7.943 7.943 7.561 0.382 RESID 64 (I): N 120.406 120.406 119.845 0.561 RESID 64 (I): HA 3.809 3.809 3.923 -0.114 RESID 64 (I): C 178.734 178.734 178.008 0.726 RESID 64 (I): CA 64.722 64.722 61.794 2.928 RESID 64 (I): CB 37.971 37.971 36.756 1.215 RESID 64 (I): H 7.544 7.544 7.550 -0.005 RESID 65 (L): N 120.247 120.247 119.879 0.368 RESID 65 (L): HA 4.212 4.212 4.115 0.097 RESID 65 (L): C 179.685 179.685 179.118 0.567 RESID 65 (L): CA 58.004 58.004 58.090 -0.086 RESID 65 (L): CB 42.553 42.553 41.222 1.331 RESID 65 (L): H 8.361 8.361 8.538 -0.177 RESID 66 (M): N 118.685 118.685 118.288 0.397 RESID 66 (M): HA 3.918 3.918 4.135 -0.217 RESID 66 (M): C 178.906 178.906 178.752 0.154 RESID 66 (M): CA 59.467 59.467 59.388 0.079 RESID 66 (M): CB 33.519 33.519 32.588 0.931 RESID 66 (M): H 8.458 8.458 7.514 0.944 RESID 67 (M): N 118.685 118.685 118.631 0.054 RESID 67 (M): HA 4.098 4.098 4.041 0.057 RESID 67 (M): C 178.781 178.781 178.637 0.144 RESID 67 (M): CA 58.379 58.379 59.273 -0.894 RESID 67 (M): CB 32.031 32.031 32.181 -0.150 RESID 67 (M): H 7.559 7.559 7.516 0.043 RESID 68 (E): N 122.128 122.128 119.449 2.679 RESID 68 (E): HA 3.990 3.990 4.010 -0.020 RESID 68 (E): C 178.803 178.803 179.164 -0.361 RESID 68 (E): CA 59.459 59.459 59.787 -0.328 RESID 68 (E): CB 30.706 30.706 29.365 1.341 RESID 68 (E): H 8.895 8.895 8.713 0.183 RESID 69 (S): N 114.769 114.769 114.686 0.083 RESID 69 (S): HA 2.872 2.872 3.520 -0.648 RESID 69 (S): C 175.801 175.801 176.461 -0.660 RESID 69 (S): CA 62.000 62.000 61.681 0.319 RESID 69 (S): CB 62.282 62.282 62.316 -0.034 RESID 69 (S): H 8.161 8.161 8.069 0.092 RESID 70 (R): N 120.552 120.552 122.361 -1.809 RESID 70 (R): HA 3.744 3.744 4.130 -0.386 RESID 70 (R): C 177.654 177.654 178.663 -1.009 RESID 70 (R): CA 59.793 59.793 59.987 -0.194 RESID 70 (R): CB 29.974 29.974 29.927 0.047 RESID 70 (R): H 6.945 6.945 8.276 -1.331 RESID 71 (S): N 113.064 113.064 115.730 -2.666 RESID 71 (S): HA 4.275 4.275 4.091 0.184 RESID 71 (S): C 177.491 177.491 176.355 1.136 RESID 71 (S): CA 61.571 61.571 62.255 -0.684 RESID 71 (S): CB 62.710 62.710 62.868 -0.158 RESID 71 (S): H 7.721 7.721 8.475 -0.754 RESID 72 (K): N 121.657 121.657 122.586 -0.929 RESID 72 (K): HA 4.170 4.170 4.055 0.115 RESID 72 (K): C 180.429 180.429 178.937 1.492 RESID 72 (K): CA 58.725 58.725 59.364 -0.639 RESID 72 (K): CB 32.131 32.131 32.392 -0.261 RESID 72 (K): H 8.414 8.414 7.849 0.565 RESID 73 (V): N 123.222 123.222 120.212 3.010 RESID 73 (V): HA 3.598 3.598 3.535 0.063 RESID 73 (V): C 176.929 176.929 177.454 -0.525 RESID 73 (V): CA 66.975 66.975 66.970 0.005 RESID 73 (V): CB 31.704 31.704 30.981 0.723 RESID 73 (V): H 8.421 8.421 8.361 0.060 RESID 74 (D): N 120.101 120.101 120.256 -0.155 RESID 74 (D): HA 4.393 4.393 4.360 0.033 RESID 74 (D): C 180.001 180.001 178.294 1.707 RESID 74 (D): CA 57.324 57.324 58.289 -0.965 RESID 74 (D): CB 39.326 39.326 41.141 -1.815 RESID 74 (D): H 8.674 8.674 8.348 0.326 RESID 75 (E): N 121.349 121.349 120.373 0.976 RESID 75 (E): HA 4.113 4.113 4.001 0.112 RESID 75 (E): C 178.732 178.732 178.704 0.028 RESID 75 (E): CA 59.083 59.083 59.553 -0.470 RESID 75 (E): CB 29.975 29.975 29.718 0.257 RESID 75 (E): H 8.475 8.475 8.317 0.158 RESID 76 (A): N 124.160 124.160 122.418 1.742 RESID 76 (A): HA 4.281 4.281 4.227 0.054 RESID 76 (A): C 179.906 179.906 179.920 -0.014 RESID 76 (A): CA 55.530 55.530 55.289 0.241 RESID 76 (A): CB 17.424 17.424 18.334 -0.910 RESID 76 (A): H 7.944 7.944 8.129 -0.185 RESID 77 (V): N 117.439 117.439 118.803 -1.364 RESID 77 (V): HA 3.644 3.644 3.568 0.076 RESID 77 (V): C 178.784 178.784 178.317 0.467 RESID 77 (V): CA 66.958 66.958 66.623 0.335 RESID 77 (V): CB 31.807 31.807 30.886 0.921 RESID 77 (V): H 8.204 8.204 8.074 0.130 RESID 78 (S): N 113.687 113.687 114.174 -0.487 RESID 78 (S): HA 4.266 4.266 4.370 -0.104 RESID 78 (S): C 176.762 176.762 175.188 1.574 RESID 78 (S): CA 61.241 61.241 61.001 0.240 RESID 78 (S): CB 62.678 62.678 63.310 -0.632 RESID 78 (S): H 7.935 7.935 8.440 -0.505 RESID 79 (K): N 121.029 121.029 119.279 1.750 RESID 79 (K): HA 4.070 4.070 4.115 -0.045 RESID 79 (K): C 178.135 178.135 179.494 -1.359 RESID 79 (K): CA 58.723 58.723 58.894 -0.171 RESID 79 (K): CB 32.489 32.489 32.725 -0.236 RESID 79 (K): H 7.989 7.989 7.875 0.114 RESID 80 (F): N 117.437 117.437 118.551 -1.114 RESID 80 (F): HA 4.490 4.490 4.401 0.089 RESID 80 (F): C 176.236 176.236 177.159 -0.923 RESID 80 (F): CA 59.444 59.444 60.524 -1.080 RESID 80 (F): CB 40.032 40.032 39.839 0.193 RESID 80 (F): H 7.838 7.838 8.196 -0.358 RESID 81 (E): N 120.092 120.092 117.397 2.695 RESID 81 (E): HA 4.290 4.290 4.353 -0.063 RESID 81 (E): C 175.715 175.715 176.396 -0.681 RESID 81 (E): CA 56.928 56.928 56.099 0.829 RESID 81 (E): CB 29.997 29.997 29.463 0.534 RESID 81 (E): H 7.864 7.864 8.092 -0.228 N HA C CA CB H RESID 3 (S): -0.137 0.162 1.030 -0.238 -0.564 -0.189 RESID 4 (E): 0.391 -0.031 1.566 -0.198 -0.703 -0.097 RESID 5 (R): 2.753 -0.206 0.197 1.159 0.891 0.601 RESID 6 (D): -0.600 -0.011 0.604 0.400 -0.213 -0.604 RESID 7 (K): 0.491 0.017 0.419 0.339 0.715 -0.164 RESID 8 (A): -0.510 0.371 -0.747 0.189 0.917 -0.088 RESID 9 (R): 1.079 -0.178 -0.440 0.676 0.142 0.065 RESID 10 (K): -2.205 0.066 -0.181 0.470 0.436 -0.189 RESID 11 (E): -0.731 0.004 0.986 0.196 -0.361 -0.213 RESID 12 (V): 5.417 0.002 0.424 0.667 0.029 0.298 RESID 13 (E): -3.575 -0.119 1.185 0.393 0.621 0.284 RESID 14 (E): -1.026 -0.003 -0.045 0.355 0.077 0.677 RESID 15 (Y): 0.993 0.153 0.151 1.830 -0.184 0.277 RESID 16 (V): -2.770 0.145 -0.316 0.903 -0.338 -0.321 RESID 17 (K): 0.170 -0.035 1.141 0.622 1.000 0.030 RESID 18 (K): 0.416 -0.075 0.247 -0.312 -0.420 0.173 RESID 19 (I): 0.674 -0.028 -6.108 -1.774 -0.855 -0.468 RESID 20 (V): 3.452 -0.263 -0.150 0.423 0.800 0.641 RESID 21 (G): -1.141 ----- 1.153 -0.055 ----- 0.115 RESID 22 (E): 1.280 0.061 -0.180 0.159 0.633 -0.136 RESID 23 (S): 0.185 0.096 0.710 0.506 -0.917 0.082 RESID 24 (Y): 3.621 -0.088 2.780 1.595 -0.276 0.258 RESID 25 (A): 1.398 -0.038 1.023 1.220 -1.338 0.766 RESID 26 (K): -3.675 0.139 -1.047 -0.280 0.086 -0.668 RESID 27 (S): -1.234 -0.317 1.061 0.840 -1.509 -0.381 RESID 28 (T): 1.115 -0.027 ----- -0.363 1.178 -0.732 RESID 29 (K): ----- 0.215 ----- -1.119 0.509 ----- RESID 30 (K): ----- 0.001 ----- 0.934 ----- ----- RESID 31 (R): ----- -0.142 ----- 2.070 1.531 ----- RESID 32 (H): ----- 0.345 -0.223 -2.263 0.975 ----- RESID 33 (T): -4.440 -0.023 0.102 -2.087 0.130 -0.352 RESID 34 (I): 2.648 0.045 -0.871 0.579 1.209 0.344 RESID 35 (T): 0.314 0.242 -1.497 -3.440 -0.049 0.204 RESID 36 (V): -2.146 -0.046 -0.124 -0.355 0.345 -0.101 RESID 37 (A): -1.184 0.077 0.991 -0.404 -0.382 -0.845 RESID 38 (L): 2.876 0.164 -0.623 0.801 -0.836 0.107 RESID 39 (V): -0.805 -0.018 0.419 0.316 -0.003 -0.079 RESID 40 (N): 0.508 0.092 -0.062 -0.147 -0.362 0.062 RESID 41 (E): 0.359 0.183 0.614 0.648 -0.433 -0.116 RESID 42 (L): -0.138 0.271 0.249 -0.368 -0.421 0.314 RESID 43 (N): 0.578 0.088 0.443 -0.155 -0.016 0.149 RESID 44 (N): 0.599 0.039 1.328 0.381 -1.079 0.289 RESID 45 (I): 2.826 0.217 -0.403 -0.030 1.153 -0.053 RESID 46 (K): -0.318 -0.156 -0.929 -0.213 -0.873 0.438 RESID 47 (N): -1.896 0.073 0.493 -0.144 -0.538 0.029 RESID 48 (E): 0.963 0.075 0.841 -0.191 -0.609 -0.154 RESID 49 (Y): -0.743 -0.272 0.131 2.911 -0.823 0.190 RESID 50 (L): 0.699 0.358 1.487 0.234 -1.386 0.239 RESID 51 (N): 0.351 0.091 -0.247 -0.054 -0.702 -0.557 RESID 52 (K): -1.536 0.070 0.784 0.376 0.875 0.141 RESID 53 (I): 0.080 -0.280 -0.419 0.683 0.096 0.041 RESID 54 (V): -0.137 -0.043 -0.078 0.783 -0.516 -0.702 RESID 55 (E): -3.669 -0.095 1.164 1.090 1.043 -0.918 RESID 56 (S): 0.070 0.021 0.350 0.892 1.284 0.069 RESID 57 (T): -11.080 0.231 0.839 -0.430 2.270 0.261 RESID 58 (S): -0.825 0.426 0.667 -0.875 1.433 0.162 RESID 59 (E): -2.301 -0.091 1.293 1.064 0.039 0.838 RESID 60 (S): -1.101 0.205 0.461 0.279 -0.354 0.291 RESID 61 (Q): -0.133 -0.017 0.394 0.208 0.537 -0.583 RESID 62 (L): -0.030 0.055 -1.091 0.896 0.077 -0.127 RESID 63 (Q): 0.172 0.051 0.670 0.404 -0.991 0.382 RESID 64 (I): 0.561 -0.114 0.726 2.928 1.215 -0.005 RESID 65 (L): 0.368 0.097 0.567 -0.086 1.331 -0.177 RESID 66 (M): 0.397 -0.217 0.154 0.079 0.931 0.944 RESID 67 (M): 0.054 0.057 0.144 -0.894 -0.150 0.043 RESID 68 (E): 2.679 -0.020 -0.361 -0.328 1.341 0.183 RESID 69 (S): 0.083 -0.648 -0.660 0.319 -0.034 0.092 RESID 70 (R): -1.809 -0.386 -1.009 -0.194 0.047 -1.331 RESID 71 (S): -2.666 0.184 1.136 -0.684 -0.158 -0.754 RESID 72 (K): -0.929 0.115 1.492 -0.639 -0.261 0.565 RESID 73 (V): 3.010 0.063 -0.525 0.005 0.723 0.060 RESID 74 (D): -0.155 0.033 1.707 -0.965 -1.815 0.326 RESID 75 (E): 0.976 0.112 0.028 -0.470 0.257 0.158 RESID 76 (A): 1.742 0.054 -0.014 0.241 -0.910 -0.185 RESID 77 (V): -1.364 0.076 0.467 0.335 0.921 0.130 RESID 78 (S): -0.487 -0.104 1.574 0.240 -0.632 -0.505 RESID 79 (K): 1.750 -0.045 -1.359 -0.171 -0.236 0.114 RESID 80 (F): -1.114 0.089 -0.923 -1.080 0.193 -0.358 RESID 81 (E): 2.695 -0.063 -0.681 0.829 0.534 -0.228 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 76 Average Difference: 0.094 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 81 Average Difference: -0.028 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 76 Average Difference: -0.208 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 80 Average Difference: -0.161 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 78 Average Difference: -0.082 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 76 Average Difference: 0.018 +/- 0.420 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 122.350 -2.389 RESID 2 (D): HA 4.440 4.440 4.228 0.212 RESID 2 (D): C 178.594 178.594 177.539 1.055 RESID 2 (D): CA 57.997 57.997 57.086 0.911 RESID 2 (D): CB 40.098 40.098 39.574 0.524 RESID 2 (D): H 8.260 8.260 8.865 -0.605 RESID 3 (S): N 115.401 115.401 115.844 -0.443 RESID 3 (S): HA 4.358 4.358 4.329 0.029 RESID 3 (S): C 177.657 177.657 176.314 1.343 RESID 3 (S): CA 60.656 60.656 60.579 0.077 RESID 3 (S): CB 62.319 62.319 62.993 -0.674 RESID 3 (S): H 8.112 8.112 8.177 -0.065 RESID 4 (E): N 122.287 122.287 122.800 -0.513 RESID 4 (E): HA 4.045 4.045 4.205 -0.160 RESID 4 (E): C 180.035 180.035 178.421 1.614 RESID 4 (E): CA 59.072 59.072 58.754 0.318 RESID 4 (E): CB 28.538 28.538 29.694 -1.156 RESID 4 (E): H 8.472 8.472 7.507 0.965 RESID 5 (R): N 121.026 121.026 117.281 3.745 RESID 5 (R): HA 3.894 3.894 4.183 -0.289 RESID 5 (R): C 178.298 178.298 177.128 1.170 RESID 5 (R): CA 60.564 60.564 57.789 2.775 RESID 5 (R): CB 30.681 30.681 29.496 1.185 RESID 5 (R): H 8.771 8.771 8.296 0.475 RESID 6 (D): N 119.775 119.775 118.744 1.031 RESID 6 (D): HA 4.455 4.455 4.714 -0.259 RESID 6 (D): C 178.676 178.676 177.530 1.146 RESID 6 (D): CA 57.956 57.956 56.795 1.161 RESID 6 (D): CB 40.774 40.774 41.235 -0.461 RESID 6 (D): H 7.889 7.889 7.765 0.124 RESID 7 (K): N 119.937 119.937 121.104 -1.167 RESID 7 (K): HA 4.014 4.014 4.070 -0.056 RESID 7 (K): C 178.977 178.977 178.662 0.315 RESID 7 (K): CA 59.793 59.793 59.424 0.369 RESID 7 (K): CB 32.850 32.850 32.442 0.408 RESID 7 (K): H 7.950 7.950 7.620 0.330 RESID 8 (A): N 122.436 122.436 121.051 1.385 RESID 8 (A): HA 4.478 4.478 4.139 0.339 RESID 8 (A): C 178.764 178.764 178.914 -0.150 RESID 8 (A): CA 55.168 55.168 55.293 -0.125 RESID 8 (A): CB 19.502 19.502 18.666 0.836 RESID 8 (A): H 7.976 7.976 8.348 -0.372 RESID 9 (R): N 118.059 118.059 117.346 0.713 RESID 9 (R): HA 3.801 3.801 4.122 -0.321 RESID 9 (R): C 177.874 177.874 178.225 -0.351 RESID 9 (R): CA 59.794 59.794 58.741 1.053 RESID 9 (R): CB 29.989 29.989 29.730 0.259 RESID 9 (R): H 8.489 8.489 7.966 0.523 RESID 10 (K): N 118.064 118.064 120.716 -2.652 RESID 10 (K): HA 4.138 4.138 4.028 0.110 RESID 10 (K): C 178.619 178.619 178.761 -0.142 RESID 10 (K): CA 59.421 59.421 59.011 0.410 RESID 10 (K): CB 32.467 32.467 31.816 0.651 RESID 10 (K): H 7.833 7.833 8.223 -0.390 RESID 11 (E): N 118.845 118.845 119.173 -0.328 RESID 11 (E): HA 4.107 4.107 4.120 -0.013 RESID 11 (E): C 180.137 180.137 178.875 1.262 RESID 11 (E): CA 59.803 59.803 59.117 0.686 RESID 11 (E): CB 29.248 29.248 29.384 -0.136 RESID 11 (E): H 7.991 7.991 7.837 0.154 RESID 12 (V): N 120.562 120.562 115.499 5.063 RESID 12 (V): HA 3.851 3.851 3.926 -0.075 RESID 12 (V): C 178.182 178.182 177.841 0.341 RESID 12 (V): CA 66.625 66.625 65.411 1.214 RESID 12 (V): CB 31.784 31.784 30.768 1.016 RESID 12 (V): H 8.173 8.173 7.389 0.784 RESID 13 (E): N 117.912 117.912 122.296 -4.384 RESID 13 (E): HA 3.841 3.841 3.934 -0.093 RESID 13 (E): C 179.959 179.959 179.031 0.928 RESID 13 (E): CA 60.498 60.498 60.727 -0.229 RESID 13 (E): CB 30.014 30.014 29.573 0.441 RESID 13 (E): H 8.624 8.624 8.688 -0.064 RESID 14 (E): N 117.909 117.909 118.581 -0.672 RESID 14 (E): HA 4.025 4.025 4.094 -0.069 RESID 14 (E): C 179.020 179.020 178.975 0.045 RESID 14 (E): CA 59.442 59.442 58.776 0.666 RESID 14 (E): CB 29.257 29.257 29.209 0.048 RESID 14 (E): H 8.904 8.904 7.982 0.922 RESID 15 (Y): N 122.592 122.592 122.332 0.260 RESID 15 (Y): HA 4.359 4.359 4.151 0.208 RESID 15 (Y): C 177.581 177.581 177.568 0.013 RESID 15 (Y): CA 62.430 62.430 61.873 0.557 RESID 15 (Y): CB 38.541 38.541 38.733 -0.192 RESID 15 (Y): H 8.170 8.170 7.972 0.198 RESID 16 (V): N 116.497 116.497 119.109 -2.612 RESID 16 (V): HA 3.386 3.386 3.458 -0.072 RESID 16 (V): C 177.221 177.221 177.878 -0.657 RESID 16 (V): CA 68.053 68.053 67.240 0.813 RESID 16 (V): CB 31.427 31.427 31.063 0.364 RESID 16 (V): H 7.953 7.953 8.730 -0.777 RESID 17 (K): N 118.530 118.530 119.513 -0.983 RESID 17 (K): HA 3.922 3.922 3.923 -0.001 RESID 17 (K): C 179.742 179.742 178.946 0.796 RESID 17 (K): CA 60.145 60.145 59.797 0.348 RESID 17 (K): CB 32.827 32.827 32.096 0.731 RESID 17 (K): H 8.274 8.274 8.489 -0.215 RESID 18 (K): N 121.031 121.031 119.854 1.177 RESID 18 (K): HA 4.018 4.018 4.072 -0.054 RESID 18 (K): C 178.962 178.962 178.907 0.055 RESID 18 (K): CA 59.085 59.085 59.396 -0.311 RESID 18 (K): CB 32.132 32.132 32.417 -0.285 RESID 18 (K): H 7.946 7.946 7.786 0.160 RESID 19 (I): N 120.718 120.718 120.126 0.592 RESID 19 (I): HA 3.727 3.727 3.766 -0.039 RESID 19 (I): C 172.120 172.120 178.248 -6.128 RESID 19 (I): CA 62.128 62.128 64.045 -1.917 RESID 19 (I): CB 35.988 35.988 36.843 -0.855 RESID 19 (I): H 7.796 7.796 8.132 -0.336 RESID 20 (V): N 124.792 124.792 121.037 3.755 RESID 20 (V): HA 3.312 3.312 3.662 -0.350 RESID 20 (V): C 177.873 177.873 178.433 -0.560 RESID 20 (V): CA 67.738 67.738 66.888 0.850 RESID 20 (V): CB 31.772 31.772 30.773 0.999 RESID 20 (V): H 9.190 9.190 8.772 0.418 RESID 21 (G): N 106.034 106.034 107.385 -1.351 RESID 21 (G): C 177.470 177.470 176.385 1.085 RESID 21 (G): CA 47.226 47.226 47.358 -0.132 RESID 21 (G): H 8.117 8.117 8.033 0.084 RESID 22 (E): N 122.282 122.282 121.283 0.999 RESID 22 (E): HA 4.104 4.104 4.138 -0.034 RESID 22 (E): C 178.827 178.827 178.818 0.009 RESID 22 (E): CA 59.016 59.016 58.789 0.227 RESID 22 (E): CB 29.619 29.619 29.162 0.457 RESID 22 (E): H 8.197 8.197 8.491 -0.294 RESID 23 (S): N 116.812 116.812 116.391 0.421 RESID 23 (S): HA 4.201 4.201 4.059 0.142 RESID 23 (S): C 177.084 177.084 176.084 1.000 RESID 23 (S): CA 61.998 61.998 61.400 0.598 RESID 23 (S): CB 62.105 62.105 63.044 -0.939 RESID 23 (S): H 8.285 8.285 8.220 0.065 RESID 24 (Y): N 120.879 120.879 118.632 2.247 RESID 24 (Y): HA 4.396 4.396 4.278 0.118 RESID 24 (Y): C 178.846 178.846 178.197 0.649 RESID 24 (Y): CA 61.189 61.189 61.377 -0.188 RESID 24 (Y): CB 37.866 37.866 38.827 -0.960 RESID 24 (Y): H 8.254 8.254 7.617 0.637 RESID 25 (A): N 122.124 122.124 121.371 0.753 RESID 25 (A): HA 4.251 4.251 4.109 0.142 RESID 25 (A): C 178.999 178.999 178.589 0.410 RESID 25 (A): CA 54.608 54.608 54.661 -0.053 RESID 25 (A): CB 18.108 18.108 18.559 -0.451 RESID 25 (A): H 8.018 8.018 8.465 -0.447 RESID 26 (K): N 115.251 115.251 116.538 -1.287 RESID 26 (K): HA 4.459 4.459 4.206 0.253 RESID 26 (K): C 176.598 176.598 176.991 -0.393 RESID 26 (K): CA 56.209 56.209 57.481 -1.272 RESID 26 (K): CB 33.191 33.191 32.834 0.357 RESID 26 (K): H 7.533 7.533 8.334 -0.801 RESID 27 (S): N 115.400 115.400 114.137 1.263 RESID 27 (S): HA 4.332 4.332 4.644 -0.312 RESID 27 (S): C 174.768 174.768 172.756 2.012 RESID 27 (S): CA 58.808 58.808 57.133 1.675 RESID 27 (S): CB 63.397 63.397 64.391 -0.994 RESID 27 (S): H 7.570 7.570 7.815 -0.245 RESID 28 (T): N 114.468 114.468 112.544 1.924 RESID 28 (T): HA 4.649 4.649 4.714 -0.065 RESID 28 (T): CA 60.242 60.242 61.132 -0.889 RESID 28 (T): CB 71.544 71.544 71.321 0.223 RESID 28 (T): H 7.725 7.725 7.978 -0.253 RESID 29 (K): HA 4.300 4.300 4.077 0.223 RESID 29 (K): CA 57.974 57.974 59.134 -1.160 RESID 29 (K): CB 32.820 32.820 32.137 0.683 RESID 30 (K): HA 4.154 4.154 4.109 0.045 RESID 30 (K): CA 58.725 58.725 58.612 0.113 RESID 31 (R): HA 4.533 4.533 4.512 0.021 RESID 31 (R): CA 56.137 56.137 55.571 0.566 RESID 31 (R): CB 31.003 31.003 29.838 1.165 RESID 32 (H): HA 4.570 4.570 4.227 0.343 RESID 32 (H): C 176.136 176.136 176.850 -0.714 RESID 32 (H): CA 58.689 58.689 60.054 -1.365 RESID 32 (H): CB 30.731 30.731 30.072 0.659 RESID 33 (T): N 111.162 111.162 115.434 -4.272 RESID 33 (T): HA 3.976 3.976 3.928 0.048 RESID 33 (T): C 176.807 176.807 176.217 0.590 RESID 33 (T): CA 65.194 65.194 66.842 -1.648 RESID 33 (T): CB 68.428 68.428 68.277 0.151 RESID 33 (T): H 8.355 8.355 8.529 -0.174 RESID 34 (I): N 123.220 123.220 121.162 2.058 RESID 34 (I): HA 4.047 4.047 3.722 0.325 RESID 34 (I): C 176.944 176.944 177.129 -0.185 RESID 34 (I): CA 63.746 63.746 64.812 -1.066 RESID 34 (I): CB 37.905 37.905 37.541 0.363 RESID 34 (I): H 7.824 7.824 7.729 0.095 RESID 35 (T): N 118.694 118.694 115.837 2.857 RESID 35 (T): HA 4.103 4.103 3.780 0.323 RESID 35 (T): C 175.385 175.385 176.470 -1.085 RESID 35 (T): CA 63.339 63.339 65.535 -2.196 RESID 35 (T): CB 68.428 68.428 68.410 0.018 RESID 35 (T): H 8.053 8.053 7.562 0.491 RESID 36 (V): N 120.252 120.252 122.527 -2.275 RESID 36 (V): HA 3.494 3.494 3.505 -0.011 RESID 36 (V): C 177.667 177.667 177.600 0.067 RESID 36 (V): CA 66.312 66.312 66.596 -0.284 RESID 36 (V): CB 31.787 31.787 30.946 0.841 RESID 36 (V): H 8.148 8.148 7.958 0.190 RESID 37 (A): N 121.815 121.815 122.573 -0.758 RESID 37 (A): HA 4.168 4.168 4.008 0.160 RESID 37 (A): C 180.404 180.404 179.218 1.186 RESID 37 (A): CA 55.062 55.062 55.162 -0.100 RESID 37 (A): CB 18.114 18.114 18.212 -0.098 RESID 37 (A): H 7.526 7.526 7.963 -0.437 RESID 38 (L): N 122.124 122.124 119.108 3.016 RESID 38 (L): HA 3.574 3.574 3.257 0.317 RESID 38 (L): C 177.815 177.815 178.505 -0.690 RESID 38 (L): CA 57.671 57.671 57.112 0.559 RESID 38 (L): CB 40.383 40.383 41.289 -0.907 RESID 38 (L): H 7.987 7.987 7.554 0.433 RESID 39 (V): N 119.627 119.627 119.315 0.312 RESID 39 (V): HA 3.295 3.295 3.504 -0.209 RESID 39 (V): C 178.084 178.084 177.913 0.171 RESID 39 (V): CA 67.710 67.710 66.679 1.031 RESID 39 (V): CB 31.393 31.393 30.727 0.666 RESID 39 (V): H 8.410 8.410 8.374 0.036 RESID 40 (N): N 117.904 117.904 118.889 -0.985 RESID 40 (N): HA 4.528 4.528 4.357 0.171 RESID 40 (N): C 177.814 177.814 177.922 -0.108 RESID 40 (N): CA 56.214 56.214 56.917 -0.703 RESID 40 (N): CB 37.990 37.990 38.397 -0.407 RESID 40 (N): H 8.211 8.211 8.363 -0.152 RESID 41 (E): N 122.117 122.117 121.029 1.088 RESID 41 (E): HA 4.330 4.330 4.210 0.120 RESID 41 (E): C 179.186 179.186 178.749 0.437 RESID 41 (E): CA 59.444 59.444 58.751 0.693 RESID 41 (E): CB 28.935 28.935 29.542 -0.607 RESID 41 (E): H 7.895 7.895 7.912 -0.017 RESID 42 (L): N 118.997 118.997 119.459 -0.462 RESID 42 (L): HA 4.036 4.036 3.849 0.187 RESID 42 (L): C 179.072 179.072 179.021 0.051 RESID 42 (L): CA 58.028 58.028 58.472 -0.444 RESID 42 (L): CB 41.053 41.053 41.629 -0.576 RESID 42 (L): H 8.915 8.915 8.636 0.279 RESID 43 (N): N 117.439 117.439 115.437 2.002 RESID 43 (N): HA 4.560 4.560 4.554 0.006 RESID 43 (N): C 177.692 177.692 177.129 0.563 RESID 43 (N): CA 56.224 56.224 55.548 0.676 RESID 43 (N): CB 38.241 38.241 38.036 0.205 RESID 43 (N): H 8.436 8.436 8.353 0.083 RESID 44 (N): N 121.188 121.188 120.582 0.606 RESID 44 (N): HA 4.647 4.647 4.615 0.032 RESID 44 (N): C 178.704 178.704 177.348 1.356 RESID 44 (N): CA 56.233 56.233 55.956 0.277 RESID 44 (N): CB 37.466 37.466 38.630 -1.164 RESID 44 (N): H 8.079 8.079 7.727 0.352 RESID 45 (I): N 124.315 124.315 120.780 3.535 RESID 45 (I): HA 3.985 3.985 3.652 0.333 RESID 45 (I): C 177.925 177.925 177.673 0.252 RESID 45 (I): CA 65.578 65.578 65.770 -0.192 RESID 45 (I): CB 38.903 38.903 37.674 1.229 RESID 45 (I): H 8.533 8.533 8.575 -0.042 RESID 46 (K): N 119.624 119.624 120.377 -0.753 RESID 46 (K): HA 3.743 3.743 3.948 -0.205 RESID 46 (K): C 177.699 177.699 178.845 -1.146 RESID 46 (K): CA 60.161 60.161 60.337 -0.176 RESID 46 (K): CB 31.420 31.420 32.257 -0.837 RESID 46 (K): H 8.660 8.660 7.811 0.849 RESID 47 (N): N 116.034 116.034 117.753 -1.719 RESID 47 (N): HA 4.468 4.468 4.467 0.001 RESID 47 (N): C 177.768 177.768 177.888 -0.120 RESID 47 (N): CA 56.538 56.538 56.082 0.456 RESID 47 (N): CB 37.882 37.882 37.991 -0.109 RESID 47 (N): H 8.344 8.344 8.410 -0.066 RESID 48 (E): N 121.665 121.665 121.692 -0.027 RESID 48 (E): HA 4.044 4.044 4.043 0.001 RESID 48 (E): C 179.915 179.915 179.079 0.836 RESID 48 (E): CA 59.444 59.444 59.665 -0.221 RESID 48 (E): CB 29.230 29.230 29.937 -0.707 RESID 48 (E): H 8.301 8.301 8.193 0.108 RESID 49 (Y): N 117.600 117.600 118.767 -1.167 RESID 49 (Y): HA 3.992 3.992 4.373 -0.381 RESID 49 (Y): C 178.275 178.275 178.237 0.038 RESID 49 (Y): CA 64.508 64.508 61.106 3.402 RESID 49 (Y): CB 37.881 37.881 38.455 -0.574 RESID 49 (Y): H 8.581 8.581 8.659 -0.078 RESID 50 (L): N 122.126 122.126 121.311 0.815 RESID 50 (L): HA 4.181 4.181 3.830 0.351 RESID 50 (L): C 180.089 180.089 178.534 1.555 RESID 50 (L): CA 59.061 59.061 58.844 0.217 RESID 50 (L): CB 40.096 40.096 41.538 -1.442 RESID 50 (L): H 9.207 9.207 8.920 0.287 RESID 51 (N): N 117.124 117.124 116.056 1.068 RESID 51 (N): HA 4.535 4.535 4.509 0.026 RESID 51 (N): C 177.522 177.522 177.006 0.516 RESID 51 (N): CA 56.240 56.240 55.761 0.479 RESID 51 (N): CB 37.898 37.898 38.627 -0.729 RESID 51 (N): H 7.634 7.634 7.728 -0.094 RESID 52 (K): N 119.154 119.154 118.923 0.231 RESID 52 (K): HA 4.037 4.037 4.030 0.007 RESID 52 (K): C 179.905 179.905 177.909 1.996 RESID 52 (K): CA 59.803 59.803 59.033 0.770 RESID 52 (K): CB 33.215 33.215 32.772 0.443 RESID 52 (K): H 7.663 7.663 7.539 0.124 RESID 53 (I): N 121.662 121.662 119.796 1.866 RESID 53 (I): HA 3.532 3.532 3.729 -0.197 RESID 53 (I): C 178.489 178.489 178.355 0.134 RESID 53 (I): CA 65.906 65.906 65.226 0.680 RESID 53 (I): CB 38.249 38.249 38.102 0.147 RESID 53 (I): H 8.493 8.493 8.271 0.222 RESID 54 (V): N 119.477 119.477 118.342 1.135 RESID 54 (V): HA 3.647 3.647 3.751 -0.104 RESID 54 (V): C 176.683 176.683 176.009 0.674 RESID 54 (V): CA 66.643 66.643 65.654 0.989 RESID 54 (V): CB 31.448 31.448 32.142 -0.694 RESID 54 (V): H 7.598 7.598 8.032 -0.434 RESID 55 (E): N 114.467 114.467 116.259 -1.792 RESID 55 (E): HA 4.281 4.281 4.388 -0.107 RESID 55 (E): C 176.914 176.914 175.864 1.050 RESID 55 (E): CA 56.195 56.195 55.289 0.906 RESID 55 (E): CB 30.354 30.354 30.020 0.334 RESID 55 (E): H 7.064 7.064 7.434 -0.370 RESID 56 (S): N 116.806 116.806 116.553 0.253 RESID 56 (S): HA 4.435 4.435 4.346 0.089 RESID 56 (S): C 175.566 175.566 175.326 0.240 RESID 56 (S): CA 60.163 60.163 59.446 0.717 RESID 56 (S): CB 64.439 64.439 63.733 0.706 RESID 56 (S): H 7.504 7.504 7.514 -0.010 RESID 57 (T): N 111.347 111.347 120.766 -9.419 RESID 57 (T): HA 4.539 4.539 4.228 0.311 RESID 57 (T): C 174.424 174.424 175.102 -0.678 RESID 57 (T): CA 61.518 61.518 63.744 -2.226 RESID 57 (T): CB 70.377 70.377 69.186 1.191 RESID 57 (T): H 9.083 9.083 8.422 0.661 RESID 58 (S): N 115.415 115.415 116.000 -0.585 RESID 58 (S): HA 5.059 5.059 4.561 0.498 RESID 58 (S): C 174.278 174.278 174.822 -0.544 RESID 58 (S): CA 56.928 56.928 56.632 0.296 RESID 58 (S): CB 66.570 66.570 64.348 2.222 RESID 58 (S): H 7.689 7.689 7.677 0.012 RESID 59 (E): N 124.305 124.305 129.209 -4.904 RESID 59 (E): HA 3.990 3.990 4.237 -0.247 RESID 59 (E): C 179.113 179.113 177.243 1.870 RESID 59 (E): CA 60.159 60.159 57.849 2.310 RESID 59 (E): CB 29.616 29.616 29.629 -0.013 RESID 59 (E): H 9.719 9.719 9.219 0.500 RESID 60 (S): N 115.406 115.406 114.932 0.474 RESID 60 (S): HA 4.249 4.249 4.530 -0.281 RESID 60 (S): C 177.307 177.307 175.760 1.547 RESID 60 (S): CA 61.259 61.259 60.541 0.718 RESID 60 (S): CB 61.960 61.960 63.962 -2.002 RESID 60 (S): H 8.614 8.614 7.836 0.778 RESID 61 (Q): N 121.656 121.656 122.281 -0.625 RESID 61 (Q): HA 4.107 4.107 4.067 0.040 RESID 61 (Q): C 178.777 178.777 178.070 0.707 RESID 61 (Q): CA 58.743 58.743 58.604 0.139 RESID 61 (Q): CB 28.900 28.900 28.628 0.272 RESID 61 (Q): H 7.669 7.669 7.658 0.011 RESID 62 (L): N 118.689 118.689 118.762 -0.073 RESID 62 (L): HA 4.035 4.035 3.823 0.212 RESID 62 (L): C 178.363 178.363 178.645 -0.282 RESID 62 (L): CA 58.725 58.725 57.959 0.766 RESID 62 (L): CB 41.836 41.836 41.569 0.266 RESID 62 (L): H 7.736 7.736 7.885 -0.149 RESID 63 (Q): N 117.441 117.441 116.683 0.758 RESID 63 (Q): HA 4.078 4.078 4.117 -0.039 RESID 63 (Q): C 179.312 179.312 177.732 1.580 RESID 63 (Q): CA 59.062 59.062 58.359 0.703 RESID 63 (Q): CB 27.819 27.819 28.519 -0.700 RESID 63 (Q): H 7.943 7.943 7.787 0.156 RESID 64 (I): N 120.406 120.406 120.750 -0.344 RESID 64 (I): HA 3.809 3.809 3.976 -0.167 RESID 64 (I): C 178.734 178.734 177.649 1.085 RESID 64 (I): CA 64.722 64.722 61.629 3.093 RESID 64 (I): CB 37.971 37.971 37.359 0.612 RESID 64 (I): H 7.544 7.544 7.562 -0.018 RESID 65 (L): N 120.247 120.247 121.574 -1.327 RESID 65 (L): HA 4.212 4.212 4.314 -0.102 RESID 65 (L): C 179.685 179.685 179.689 -0.004 RESID 65 (L): CA 58.004 58.004 57.950 0.054 RESID 65 (L): CB 42.553 42.553 40.331 2.222 RESID 65 (L): H 8.361 8.361 8.352 0.009 RESID 66 (M): N 118.685 118.685 117.565 1.120 RESID 66 (M): HA 3.918 3.918 3.998 -0.080 RESID 66 (M): C 178.906 178.906 178.901 0.005 RESID 66 (M): CA 59.467 59.467 59.658 -0.191 RESID 66 (M): CB 33.519 33.519 32.310 1.208 RESID 66 (M): H 8.458 8.458 7.544 0.914 RESID 67 (M): N 118.685 118.685 118.261 0.424 RESID 67 (M): HA 4.098 4.098 4.028 0.070 RESID 67 (M): C 178.781 178.781 178.388 0.393 RESID 67 (M): CA 58.379 58.379 59.065 -0.686 RESID 67 (M): CB 32.031 32.031 32.314 -0.283 RESID 67 (M): H 7.559 7.559 7.889 -0.330 RESID 68 (E): N 122.128 122.128 120.423 1.705 RESID 68 (E): HA 3.990 3.990 3.945 0.045 RESID 68 (E): C 178.803 178.803 178.959 -0.156 RESID 68 (E): CA 59.459 59.459 59.725 -0.266 RESID 68 (E): CB 30.706 30.706 29.532 1.174 RESID 68 (E): H 8.895 8.895 8.428 0.467 RESID 69 (S): N 114.769 114.769 114.548 0.221 RESID 69 (S): HA 2.872 2.872 3.700 -0.828 RESID 69 (S): C 175.801 175.801 176.429 -0.628 RESID 69 (S): CA 62.000 62.000 60.589 1.411 RESID 69 (S): CB 62.282 62.282 62.717 -0.435 RESID 69 (S): H 8.161 8.161 8.371 -0.210 RESID 70 (R): N 120.552 120.552 122.023 -1.471 RESID 70 (R): HA 3.744 3.744 3.828 -0.084 RESID 70 (R): C 177.654 177.654 178.397 -0.743 RESID 70 (R): CA 59.793 59.793 59.916 -0.123 RESID 70 (R): CB 29.974 29.974 29.809 0.165 RESID 70 (R): H 6.945 6.945 8.044 -1.099 RESID 71 (S): N 113.064 113.064 115.121 -2.057 RESID 71 (S): HA 4.275 4.275 4.208 0.067 RESID 71 (S): C 177.491 177.491 176.552 0.939 RESID 71 (S): CA 61.571 61.571 61.943 -0.372 RESID 71 (S): CB 62.710 62.710 62.614 0.097 RESID 71 (S): H 7.721 7.721 8.406 -0.685 RESID 72 (K): N 121.657 121.657 121.992 -0.335 RESID 72 (K): HA 4.170 4.170 4.131 0.039 RESID 72 (K): C 180.429 180.429 179.292 1.137 RESID 72 (K): CA 58.725 58.725 58.697 0.028 RESID 72 (K): CB 32.131 32.131 32.062 0.069 RESID 72 (K): H 8.414 8.414 8.001 0.413 RESID 73 (V): N 123.222 123.222 120.448 2.774 RESID 73 (V): HA 3.598 3.598 3.590 0.008 RESID 73 (V): C 176.929 176.929 177.517 -0.588 RESID 73 (V): CA 66.975 66.975 67.358 -0.383 RESID 73 (V): CB 31.704 31.704 31.894 -0.190 RESID 73 (V): H 8.421 8.421 8.440 -0.019 RESID 74 (D): N 120.101 120.101 119.557 0.544 RESID 74 (D): HA 4.393 4.393 4.356 0.037 RESID 74 (D): C 180.001 180.001 178.147 1.854 RESID 74 (D): CA 57.324 57.324 57.862 -0.538 RESID 74 (D): CB 39.326 39.326 41.010 -1.684 RESID 74 (D): H 8.674 8.674 8.481 0.193 RESID 75 (E): N 121.349 121.349 120.131 1.218 RESID 75 (E): HA 4.113 4.113 3.974 0.139 RESID 75 (E): C 178.732 178.732 178.561 0.171 RESID 75 (E): CA 59.083 59.083 59.471 -0.388 RESID 75 (E): CB 29.975 29.975 29.752 0.223 RESID 75 (E): H 8.475 8.475 8.304 0.171 RESID 76 (A): N 124.160 124.160 122.268 1.892 RESID 76 (A): HA 4.281 4.281 4.168 0.113 RESID 76 (A): C 179.906 179.906 180.003 -0.097 RESID 76 (A): CA 55.530 55.530 55.328 0.202 RESID 76 (A): CB 17.424 17.424 18.402 -0.979 RESID 76 (A): H 7.944 7.944 8.096 -0.152 RESID 77 (V): N 117.439 117.439 118.697 -1.258 RESID 77 (V): HA 3.644 3.644 3.607 0.037 RESID 77 (V): C 178.784 178.784 178.053 0.731 RESID 77 (V): CA 66.958 66.958 66.847 0.111 RESID 77 (V): CB 31.807 31.807 31.379 0.428 RESID 77 (V): H 8.204 8.204 8.106 0.098 RESID 78 (S): N 113.687 113.687 114.044 -0.357 RESID 78 (S): HA 4.266 4.266 4.157 0.109 RESID 78 (S): C 176.762 176.762 177.103 -0.341 RESID 78 (S): CA 61.241 61.241 61.543 -0.302 RESID 78 (S): CB 62.678 62.678 62.830 -0.152 RESID 78 (S): H 7.935 7.935 8.429 -0.494 RESID 79 (K): N 121.029 121.029 122.345 -1.316 RESID 79 (K): HA 4.070 4.070 4.024 0.046 RESID 79 (K): C 178.135 178.135 179.150 -1.015 RESID 79 (K): CA 58.723 58.723 59.119 -0.396 RESID 79 (K): CB 32.489 32.489 32.341 0.148 RESID 79 (K): H 7.989 7.989 8.134 -0.145 RESID 80 (F): N 117.437 117.437 117.528 -0.091 RESID 80 (F): HA 4.490 4.490 4.489 0.001 RESID 80 (F): C 176.236 176.236 177.306 -1.070 RESID 80 (F): CA 59.444 59.444 60.208 -0.764 RESID 80 (F): CB 40.032 40.032 39.594 0.438 RESID 80 (F): H 7.838 7.838 8.195 -0.357 RESID 81 (E): N 120.092 120.092 117.505 2.587 RESID 81 (E): HA 4.290 4.290 4.315 -0.025 RESID 81 (E): C 175.715 175.715 176.673 -0.958 RESID 81 (E): CA 56.928 56.928 56.851 0.077 RESID 81 (E): CB 29.997 29.997 29.580 0.417 RESID 81 (E): H 7.864 7.864 8.140 -0.276 N HA C CA CB H RESID 3 (S): -0.443 0.029 1.343 0.077 -0.674 -0.065 RESID 4 (E): -0.513 -0.160 1.614 0.318 -1.156 0.965 RESID 5 (R): 3.745 -0.289 1.170 2.775 1.185 0.475 RESID 6 (D): 1.031 -0.259 1.146 1.161 -0.461 0.124 RESID 7 (K): -1.167 -0.056 0.315 0.369 0.408 0.330 RESID 8 (A): 1.385 0.339 -0.150 -0.125 0.836 -0.372 RESID 9 (R): 0.713 -0.321 -0.351 1.053 0.259 0.523 RESID 10 (K): -2.652 0.110 -0.142 0.410 0.651 -0.390 RESID 11 (E): -0.328 -0.013 1.262 0.686 -0.136 0.154 RESID 12 (V): 5.063 -0.075 0.341 1.214 1.016 0.784 RESID 13 (E): -4.384 -0.093 0.928 -0.229 0.441 -0.064 RESID 14 (E): -0.672 -0.069 0.045 0.666 0.048 0.922 RESID 15 (Y): 0.260 0.208 0.013 0.557 -0.192 0.198 RESID 16 (V): -2.612 -0.072 -0.657 0.813 0.364 -0.777 RESID 17 (K): -0.983 -0.001 0.796 0.348 0.731 -0.215 RESID 18 (K): 1.177 -0.054 0.055 -0.311 -0.285 0.160 RESID 19 (I): 0.592 -0.039 -6.128 -1.917 -0.855 -0.336 RESID 20 (V): 3.755 -0.350 -0.560 0.850 0.999 0.418 RESID 21 (G): -1.351 ----- 1.085 -0.132 ----- 0.084 RESID 22 (E): 0.999 -0.034 0.009 0.227 0.457 -0.294 RESID 23 (S): 0.421 0.142 1.000 0.598 -0.939 0.065 RESID 24 (Y): 2.247 0.118 0.649 -0.188 -0.960 0.637 RESID 25 (A): 0.753 0.142 0.410 -0.053 -0.451 -0.447 RESID 26 (K): -1.287 0.253 -0.393 -1.272 0.357 -0.801 RESID 27 (S): 1.263 -0.312 2.012 1.675 -0.994 -0.245 RESID 28 (T): 1.924 -0.065 ----- -0.889 0.223 -0.253 RESID 29 (K): ----- 0.223 ----- -1.160 0.683 ----- RESID 30 (K): ----- 0.045 ----- 0.113 ----- ----- RESID 31 (R): ----- 0.021 ----- 0.566 1.165 ----- RESID 32 (H): ----- 0.343 -0.714 -1.365 0.659 ----- RESID 33 (T): -4.272 0.048 0.590 -1.648 0.151 -0.174 RESID 34 (I): 2.058 0.325 -0.185 -1.066 0.363 0.095 RESID 35 (T): 2.857 0.323 -1.085 -2.196 0.018 0.491 RESID 36 (V): -2.275 -0.011 0.067 -0.284 0.841 0.190 RESID 37 (A): -0.758 0.160 1.186 -0.100 -0.098 -0.437 RESID 38 (L): 3.016 0.317 -0.690 0.559 -0.907 0.433 RESID 39 (V): 0.312 -0.209 0.171 1.031 0.666 0.036 RESID 40 (N): -0.985 0.171 -0.108 -0.703 -0.407 -0.152 RESID 41 (E): 1.088 0.120 0.437 0.693 -0.607 -0.017 RESID 42 (L): -0.462 0.187 0.051 -0.444 -0.576 0.279 RESID 43 (N): 2.002 0.006 0.563 0.676 0.205 0.083 RESID 44 (N): 0.606 0.032 1.356 0.277 -1.164 0.352 RESID 45 (I): 3.535 0.333 0.252 -0.192 1.229 -0.042 RESID 46 (K): -0.753 -0.205 -1.146 -0.176 -0.837 0.849 RESID 47 (N): -1.719 0.001 -0.120 0.456 -0.109 -0.066 RESID 48 (E): -0.027 0.001 0.836 -0.221 -0.707 0.108 RESID 49 (Y): -1.167 -0.381 0.038 3.402 -0.574 -0.078 RESID 50 (L): 0.815 0.351 1.555 0.217 -1.442 0.287 RESID 51 (N): 1.068 0.026 0.516 0.479 -0.729 -0.094 RESID 52 (K): 0.231 0.007 1.996 0.770 0.443 0.124 RESID 53 (I): 1.866 -0.197 0.134 0.680 0.147 0.222 RESID 54 (V): 1.135 -0.104 0.674 0.989 -0.694 -0.434 RESID 55 (E): -1.792 -0.107 1.050 0.906 0.334 -0.370 RESID 56 (S): 0.253 0.089 0.240 0.717 0.706 -0.010 RESID 57 (T): -9.419 0.311 -0.678 -2.226 1.191 0.661 RESID 58 (S): -0.585 0.498 -0.544 0.296 2.222 0.012 RESID 59 (E): -4.904 -0.247 1.870 2.310 -0.013 0.500 RESID 60 (S): 0.474 -0.281 1.547 0.718 -2.002 0.778 RESID 61 (Q): -0.625 0.040 0.707 0.139 0.272 0.011 RESID 62 (L): -0.073 0.212 -0.282 0.766 0.266 -0.149 RESID 63 (Q): 0.758 -0.039 1.580 0.703 -0.700 0.156 RESID 64 (I): -0.344 -0.167 1.085 3.093 0.612 -0.018 RESID 65 (L): -1.327 -0.102 -0.004 0.054 2.222 0.009 RESID 66 (M): 1.120 -0.080 0.005 -0.191 1.208 0.914 RESID 67 (M): 0.424 0.070 0.393 -0.686 -0.283 -0.330 RESID 68 (E): 1.705 0.045 -0.156 -0.266 1.174 0.467 RESID 69 (S): 0.221 -0.828 -0.628 1.411 -0.435 -0.210 RESID 70 (R): -1.471 -0.084 -0.743 -0.123 0.165 -1.099 RESID 71 (S): -2.057 0.067 0.939 -0.372 0.097 -0.685 RESID 72 (K): -0.335 0.039 1.137 0.028 0.069 0.413 RESID 73 (V): 2.774 0.008 -0.588 -0.383 -0.190 -0.019 RESID 74 (D): 0.544 0.037 1.854 -0.538 -1.684 0.193 RESID 75 (E): 1.218 0.139 0.171 -0.388 0.223 0.171 RESID 76 (A): 1.892 0.113 -0.097 0.202 -0.979 -0.152 RESID 77 (V): -1.258 0.037 0.731 0.111 0.428 0.098 RESID 78 (S): -0.357 0.109 -0.341 -0.302 -0.152 -0.494 RESID 79 (K): -1.316 0.046 -1.015 -0.396 0.148 -0.145 RESID 80 (F): -0.091 0.001 -1.070 -0.764 0.438 -0.357 RESID 81 (E): 2.587 -0.025 -0.958 0.077 0.417 -0.276 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 76 Average Difference: -0.036 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 81 Average Difference: -0.023 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 76 Average Difference: -0.256 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 80 Average Difference: -0.198 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 0.799 ppm Count: 78 Average Difference: -0.062 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 76 Average Difference: -0.041 +/- 0.419 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.604 -1.643 RESID 2 (D): HA 4.440 4.440 4.302 0.138 RESID 2 (D): C 178.594 178.594 177.834 0.760 RESID 2 (D): CA 57.997 57.997 58.005 -0.008 RESID 2 (D): CB 40.098 40.098 40.849 -0.751 RESID 2 (D): H 8.260 8.260 8.636 -0.376 RESID 3 (S): N 115.401 115.401 114.000 1.401 RESID 3 (S): HA 4.358 4.358 4.240 0.118 RESID 3 (S): C 177.657 177.657 176.559 1.098 RESID 3 (S): CA 60.656 60.656 60.818 -0.162 RESID 3 (S): CB 62.319 62.319 63.035 -0.716 RESID 3 (S): H 8.112 8.112 8.256 -0.144 RESID 4 (E): N 122.287 122.287 123.629 -1.342 RESID 4 (E): HA 4.045 4.045 4.054 -0.009 RESID 4 (E): C 180.035 180.035 178.512 1.523 RESID 4 (E): CA 59.072 59.072 59.299 -0.227 RESID 4 (E): CB 28.538 28.538 29.435 -0.897 RESID 4 (E): H 8.472 8.472 7.786 0.686 RESID 5 (R): N 121.026 121.026 117.739 3.287 RESID 5 (R): HA 3.894 3.894 4.084 -0.190 RESID 5 (R): C 178.298 178.298 178.216 0.082 RESID 5 (R): CA 60.564 60.564 59.480 1.084 RESID 5 (R): CB 30.681 30.681 29.779 0.902 RESID 5 (R): H 8.771 8.771 8.519 0.252 RESID 6 (D): N 119.775 119.775 120.632 -0.857 RESID 6 (D): HA 4.455 4.455 4.421 0.034 RESID 6 (D): C 178.676 178.676 178.060 0.616 RESID 6 (D): CA 57.956 57.956 57.686 0.270 RESID 6 (D): CB 40.774 40.774 40.938 -0.164 RESID 6 (D): H 7.889 7.889 8.307 -0.418 RESID 7 (K): N 119.937 119.937 118.932 1.005 RESID 7 (K): HA 4.014 4.014 4.073 -0.059 RESID 7 (K): C 178.977 178.977 178.644 0.333 RESID 7 (K): CA 59.793 59.793 59.333 0.460 RESID 7 (K): CB 32.850 32.850 32.175 0.674 RESID 7 (K): H 7.950 7.950 8.177 -0.227 RESID 8 (A): N 122.436 122.436 122.557 -0.121 RESID 8 (A): HA 4.478 4.478 4.107 0.371 RESID 8 (A): C 178.764 178.764 179.589 -0.825 RESID 8 (A): CA 55.168 55.168 54.875 0.293 RESID 8 (A): CB 19.502 19.502 18.531 0.971 RESID 8 (A): H 7.976 7.976 8.012 -0.036 RESID 9 (R): N 118.059 118.059 117.662 0.397 RESID 9 (R): HA 3.801 3.801 4.110 -0.309 RESID 9 (R): C 177.874 177.874 178.276 -0.402 RESID 9 (R): CA 59.794 59.794 59.094 0.700 RESID 9 (R): CB 29.989 29.989 29.968 0.021 RESID 9 (R): H 8.489 8.489 8.329 0.160 RESID 10 (K): N 118.064 118.064 120.043 -1.979 RESID 10 (K): HA 4.138 4.138 4.113 0.025 RESID 10 (K): C 178.619 178.619 178.929 -0.310 RESID 10 (K): CA 59.421 59.421 58.322 1.099 RESID 10 (K): CB 32.467 32.467 31.944 0.523 RESID 10 (K): H 7.833 7.833 8.353 -0.520 RESID 11 (E): N 118.845 118.845 119.884 -1.039 RESID 11 (E): HA 4.107 4.107 4.055 0.052 RESID 11 (E): C 180.137 180.137 178.704 1.433 RESID 11 (E): CA 59.803 59.803 59.517 0.285 RESID 11 (E): CB 29.248 29.248 29.271 -0.023 RESID 11 (E): H 7.991 7.991 8.373 -0.382 RESID 12 (V): N 120.562 120.562 115.952 4.610 RESID 12 (V): HA 3.851 3.851 3.817 0.034 RESID 12 (V): C 178.182 178.182 177.984 0.198 RESID 12 (V): CA 66.625 66.625 65.794 0.831 RESID 12 (V): CB 31.784 31.784 31.273 0.512 RESID 12 (V): H 8.173 8.173 7.376 0.797 RESID 13 (E): N 117.912 117.912 120.093 -2.181 RESID 13 (E): HA 3.841 3.841 4.034 -0.193 RESID 13 (E): C 179.959 179.959 178.708 1.251 RESID 13 (E): CA 60.498 60.498 60.009 0.489 RESID 13 (E): CB 30.014 30.014 29.274 0.740 RESID 13 (E): H 8.624 8.624 8.849 -0.225 RESID 14 (E): N 117.909 117.909 121.039 -3.130 RESID 14 (E): HA 4.025 4.025 4.104 -0.079 RESID 14 (E): C 179.020 179.020 178.573 0.447 RESID 14 (E): CA 59.442 59.442 58.926 0.516 RESID 14 (E): CB 29.257 29.257 29.003 0.254 RESID 14 (E): H 8.904 8.904 7.842 1.062 RESID 15 (Y): N 122.592 122.592 120.943 1.649 RESID 15 (Y): HA 4.359 4.359 4.192 0.167 RESID 15 (Y): C 177.581 177.581 177.926 -0.345 RESID 15 (Y): CA 62.430 62.430 62.042 0.388 RESID 15 (Y): CB 38.541 38.541 38.744 -0.203 RESID 15 (Y): H 8.170 8.170 8.449 -0.279 RESID 16 (V): N 116.497 116.497 118.372 -1.875 RESID 16 (V): HA 3.386 3.386 3.547 -0.161 RESID 16 (V): C 177.221 177.221 177.870 -0.649 RESID 16 (V): CA 68.053 68.053 67.060 0.993 RESID 16 (V): CB 31.427 31.427 31.444 -0.017 RESID 16 (V): H 7.953 7.953 8.574 -0.621 RESID 17 (K): N 118.530 118.530 118.298 0.232 RESID 17 (K): HA 3.922 3.922 4.037 -0.115 RESID 17 (K): C 179.742 179.742 178.882 0.860 RESID 17 (K): CA 60.145 60.145 59.330 0.815 RESID 17 (K): CB 32.827 32.827 31.913 0.914 RESID 17 (K): H 8.274 8.274 7.609 0.665 RESID 18 (K): N 121.031 121.031 120.948 0.083 RESID 18 (K): HA 4.018 4.018 4.091 -0.073 RESID 18 (K): C 178.962 178.962 178.499 0.463 RESID 18 (K): CA 59.085 59.085 59.473 -0.388 RESID 18 (K): CB 32.132 32.132 32.684 -0.552 RESID 18 (K): H 7.946 7.946 8.149 -0.203 RESID 19 (I): N 120.718 120.718 120.342 0.376 RESID 19 (I): HA 3.727 3.727 3.761 -0.034 RESID 19 (I): C 172.120 172.120 178.266 -6.146 RESID 19 (I): CA 62.128 62.128 64.041 -1.913 RESID 19 (I): CB 35.988 35.988 36.892 -0.904 RESID 19 (I): H 7.796 7.796 8.321 -0.525 RESID 20 (V): N 124.792 124.792 120.746 4.046 RESID 20 (V): HA 3.312 3.312 3.760 -0.448 RESID 20 (V): C 177.873 177.873 179.097 -1.224 RESID 20 (V): CA 67.738 67.738 66.959 0.779 RESID 20 (V): CB 31.772 31.772 30.751 1.021 RESID 20 (V): H 9.190 9.190 8.611 0.579 RESID 21 (G): N 106.034 106.034 108.078 -2.044 RESID 21 (G): C 177.470 177.470 176.109 1.361 RESID 21 (G): CA 47.226 47.226 47.368 -0.142 RESID 21 (G): H 8.117 8.117 7.814 0.303 RESID 22 (E): N 122.282 122.282 121.507 0.775 RESID 22 (E): HA 4.104 4.104 4.066 0.038 RESID 22 (E): C 178.827 178.827 179.468 -0.641 RESID 22 (E): CA 59.016 59.016 59.091 -0.075 RESID 22 (E): CB 29.619 29.619 29.165 0.454 RESID 22 (E): H 8.197 8.197 8.607 -0.410 RESID 23 (S): N 116.812 116.812 116.650 0.162 RESID 23 (S): HA 4.201 4.201 4.165 0.036 RESID 23 (S): C 177.084 177.084 176.837 0.247 RESID 23 (S): CA 61.998 61.998 61.333 0.665 RESID 23 (S): CB 62.105 62.105 62.797 -0.693 RESID 23 (S): H 8.285 8.285 8.127 0.158 RESID 24 (Y): N 120.879 120.879 123.248 -2.369 RESID 24 (Y): HA 4.396 4.396 4.210 0.186 RESID 24 (Y): C 178.846 178.846 178.027 0.819 RESID 24 (Y): CA 61.189 61.189 61.763 -0.574 RESID 24 (Y): CB 37.866 37.866 38.208 -0.342 RESID 24 (Y): H 8.254 8.254 7.922 0.332 RESID 25 (A): N 122.124 122.124 121.533 0.591 RESID 25 (A): HA 4.251 4.251 4.129 0.122 RESID 25 (A): C 178.999 178.999 177.683 1.316 RESID 25 (A): CA 54.608 54.608 54.999 -0.391 RESID 25 (A): CB 18.108 18.108 18.453 -0.345 RESID 25 (A): H 8.018 8.018 8.561 -0.543 RESID 26 (K): N 115.251 115.251 116.655 -1.404 RESID 26 (K): HA 4.459 4.459 4.472 -0.013 RESID 26 (K): C 176.598 176.598 176.503 0.095 RESID 26 (K): CA 56.209 56.209 55.613 0.596 RESID 26 (K): CB 33.191 33.191 32.675 0.517 RESID 26 (K): H 7.533 7.533 7.544 -0.011 RESID 27 (S): N 115.400 115.400 117.156 -1.756 RESID 27 (S): HA 4.332 4.332 4.482 -0.150 RESID 27 (S): C 174.768 174.768 174.466 0.302 RESID 27 (S): CA 58.808 58.808 58.544 0.264 RESID 27 (S): CB 63.397 63.397 65.055 -1.658 RESID 27 (S): H 7.570 7.570 7.694 -0.124 RESID 28 (T): N 114.468 114.468 111.616 2.852 RESID 28 (T): HA 4.649 4.649 4.793 -0.144 RESID 28 (T): CA 60.242 60.242 60.374 -0.132 RESID 28 (T): CB 71.544 71.544 71.844 -0.300 RESID 28 (T): H 7.725 7.725 7.981 -0.256 RESID 29 (K): HA 4.300 4.300 3.863 0.437 RESID 29 (K): CA 57.974 57.974 59.092 -1.118 RESID 29 (K): CB 32.820 32.820 31.773 1.046 RESID 30 (K): HA 4.154 4.154 4.150 0.004 RESID 30 (K): CA 58.725 58.725 57.824 0.901 RESID 31 (R): HA 4.533 4.533 4.638 -0.105 RESID 31 (R): CA 56.137 56.137 54.314 1.823 RESID 31 (R): CB 31.003 31.003 29.639 1.364 RESID 32 (H): HA 4.570 4.570 4.230 0.340 RESID 32 (H): C 176.136 176.136 176.016 0.120 RESID 32 (H): CA 58.689 58.689 60.391 -1.702 RESID 32 (H): CB 30.731 30.731 30.061 0.670 RESID 33 (T): N 111.162 111.162 115.522 -4.360 RESID 33 (T): HA 3.976 3.976 3.838 0.138 RESID 33 (T): C 176.807 176.807 176.497 0.310 RESID 33 (T): CA 65.194 65.194 66.721 -1.527 RESID 33 (T): CB 68.428 68.428 68.198 0.230 RESID 33 (T): H 8.355 8.355 8.434 -0.079 RESID 34 (I): N 123.220 123.220 119.750 3.470 RESID 34 (I): HA 4.047 4.047 3.745 0.302 RESID 34 (I): C 176.944 176.944 177.457 -0.513 RESID 34 (I): CA 63.746 63.746 63.390 0.356 RESID 34 (I): CB 37.905 37.905 36.446 1.460 RESID 34 (I): H 7.824 7.824 7.601 0.223 RESID 35 (T): N 118.694 118.694 117.755 0.939 RESID 35 (T): HA 4.103 4.103 3.705 0.398 RESID 35 (T): C 175.385 175.385 176.469 -1.084 RESID 35 (T): CA 63.339 63.339 66.538 -3.199 RESID 35 (T): CB 68.428 68.428 68.185 0.243 RESID 35 (T): H 8.053 8.053 7.151 0.902 RESID 36 (V): N 120.252 120.252 122.217 -1.965 RESID 36 (V): HA 3.494 3.494 3.428 0.066 RESID 36 (V): C 177.667 177.667 177.489 0.178 RESID 36 (V): CA 66.312 66.312 66.972 -0.660 RESID 36 (V): CB 31.787 31.787 31.011 0.776 RESID 36 (V): H 8.148 8.148 8.023 0.125 RESID 37 (A): N 121.815 121.815 121.567 0.248 RESID 37 (A): HA 4.168 4.168 3.860 0.308 RESID 37 (A): C 180.404 180.404 179.171 1.233 RESID 37 (A): CA 55.062 55.062 54.889 0.173 RESID 37 (A): CB 18.114 18.114 17.940 0.174 RESID 37 (A): H 7.526 7.526 7.825 -0.299 RESID 38 (L): N 122.124 122.124 119.254 2.870 RESID 38 (L): HA 3.574 3.574 3.682 -0.108 RESID 38 (L): C 177.815 177.815 178.588 -0.773 RESID 38 (L): CA 57.671 57.671 57.392 0.279 RESID 38 (L): CB 40.383 40.383 41.513 -1.130 RESID 38 (L): H 7.987 7.987 7.367 0.620 RESID 39 (V): N 119.627 119.627 118.383 1.244 RESID 39 (V): HA 3.295 3.295 3.536 -0.241 RESID 39 (V): C 178.084 178.084 178.084 0.000 RESID 39 (V): CA 67.710 67.710 66.660 1.050 RESID 39 (V): CB 31.393 31.393 30.650 0.743 RESID 39 (V): H 8.410 8.410 8.367 0.043 RESID 40 (N): N 117.904 117.904 117.710 0.194 RESID 40 (N): HA 4.528 4.528 4.476 0.052 RESID 40 (N): C 177.814 177.814 177.437 0.377 RESID 40 (N): CA 56.214 56.214 56.277 -0.063 RESID 40 (N): CB 37.990 37.990 38.524 -0.534 RESID 40 (N): H 8.211 8.211 8.176 0.035 RESID 41 (E): N 122.117 122.117 120.971 1.146 RESID 41 (E): HA 4.330 4.330 4.341 -0.011 RESID 41 (E): C 179.186 179.186 178.366 0.820 RESID 41 (E): CA 59.444 59.444 58.098 1.346 RESID 41 (E): CB 28.935 28.935 29.938 -1.003 RESID 41 (E): H 7.895 7.895 7.682 0.213 RESID 42 (L): N 118.997 118.997 119.473 -0.476 RESID 42 (L): HA 4.036 4.036 3.921 0.115 RESID 42 (L): C 179.072 179.072 178.777 0.295 RESID 42 (L): CA 58.028 58.028 58.587 -0.559 RESID 42 (L): CB 41.053 41.053 41.745 -0.692 RESID 42 (L): H 8.915 8.915 8.661 0.254 RESID 43 (N): N 117.439 117.439 115.202 2.237 RESID 43 (N): HA 4.560 4.560 4.452 0.108 RESID 43 (N): C 177.692 177.692 176.817 0.875 RESID 43 (N): CA 56.224 56.224 55.668 0.556 RESID 43 (N): CB 38.241 38.241 37.923 0.318 RESID 43 (N): H 8.436 8.436 8.026 0.410 RESID 44 (N): N 121.188 121.188 119.963 1.225 RESID 44 (N): HA 4.647 4.647 4.777 -0.130 RESID 44 (N): C 178.704 178.704 177.514 1.190 RESID 44 (N): CA 56.233 56.233 55.834 0.399 RESID 44 (N): CB 37.466 37.466 38.437 -0.971 RESID 44 (N): H 8.079 8.079 7.563 0.516 RESID 45 (I): N 124.315 124.315 120.032 4.283 RESID 45 (I): HA 3.985 3.985 3.758 0.227 RESID 45 (I): C 177.925 177.925 177.785 0.140 RESID 45 (I): CA 65.578 65.578 65.645 -0.067 RESID 45 (I): CB 38.903 38.903 37.543 1.360 RESID 45 (I): H 8.533 8.533 8.177 0.356 RESID 46 (K): N 119.624 119.624 120.434 -0.810 RESID 46 (K): HA 3.743 3.743 3.958 -0.215 RESID 46 (K): C 177.699 177.699 178.861 -1.162 RESID 46 (K): CA 60.161 60.161 60.464 -0.303 RESID 46 (K): CB 31.420 31.420 32.337 -0.917 RESID 46 (K): H 8.660 8.660 7.803 0.857 RESID 47 (N): N 116.034 116.034 117.865 -1.831 RESID 47 (N): HA 4.468 4.468 4.370 0.098 RESID 47 (N): C 177.768 177.768 177.472 0.296 RESID 47 (N): CA 56.538 56.538 56.625 -0.087 RESID 47 (N): CB 37.882 37.882 38.296 -0.414 RESID 47 (N): H 8.344 8.344 8.143 0.201 RESID 48 (E): N 121.665 121.665 120.867 0.798 RESID 48 (E): HA 4.044 4.044 3.973 0.071 RESID 48 (E): C 179.915 179.915 179.151 0.764 RESID 48 (E): CA 59.444 59.444 59.392 0.052 RESID 48 (E): CB 29.230 29.230 29.833 -0.603 RESID 48 (E): H 8.301 8.301 7.905 0.396 RESID 49 (Y): N 117.600 117.600 118.303 -0.703 RESID 49 (Y): HA 3.992 3.992 4.442 -0.450 RESID 49 (Y): C 178.275 178.275 177.998 0.277 RESID 49 (Y): CA 64.508 64.508 60.993 3.515 RESID 49 (Y): CB 37.881 37.881 38.778 -0.897 RESID 49 (Y): H 8.581 8.581 8.334 0.247 RESID 50 (L): N 122.126 122.126 121.272 0.854 RESID 50 (L): HA 4.181 4.181 3.822 0.359 RESID 50 (L): C 180.089 180.089 178.916 1.173 RESID 50 (L): CA 59.061 59.061 58.599 0.462 RESID 50 (L): CB 40.096 40.096 41.646 -1.550 RESID 50 (L): H 9.207 9.207 8.823 0.384 RESID 51 (N): N 117.124 117.124 117.424 -0.300 RESID 51 (N): HA 4.535 4.535 4.379 0.156 RESID 51 (N): C 177.522 177.522 177.139 0.383 RESID 51 (N): CA 56.240 56.240 56.505 -0.265 RESID 51 (N): CB 37.898 37.898 38.363 -0.465 RESID 51 (N): H 7.634 7.634 8.028 -0.394 RESID 52 (K): N 119.154 119.154 120.123 -0.969 RESID 52 (K): HA 4.037 4.037 3.945 0.092 RESID 52 (K): C 179.905 179.905 179.208 0.697 RESID 52 (K): CA 59.803 59.803 59.493 0.310 RESID 52 (K): CB 33.215 33.215 32.273 0.942 RESID 52 (K): H 7.663 7.663 7.338 0.325 RESID 53 (I): N 121.662 121.662 119.211 2.451 RESID 53 (I): HA 3.532 3.532 3.929 -0.397 RESID 53 (I): C 178.489 178.489 178.205 0.284 RESID 53 (I): CA 65.906 65.906 64.891 1.015 RESID 53 (I): CB 38.249 38.249 38.224 0.025 RESID 53 (I): H 8.493 8.493 8.351 0.142 RESID 54 (V): N 119.477 119.477 118.881 0.596 RESID 54 (V): HA 3.647 3.647 3.846 -0.199 RESID 54 (V): C 176.683 176.683 176.978 -0.295 RESID 54 (V): CA 66.643 66.643 64.319 2.324 RESID 54 (V): CB 31.448 31.448 32.357 -0.909 RESID 54 (V): H 7.598 7.598 7.510 0.088 RESID 55 (E): N 114.467 114.467 119.442 -4.975 RESID 55 (E): HA 4.281 4.281 4.272 0.009 RESID 55 (E): C 176.914 176.914 176.418 0.496 RESID 55 (E): CA 56.195 56.195 56.355 -0.160 RESID 55 (E): CB 30.354 30.354 29.999 0.355 RESID 55 (E): H 7.064 7.064 8.181 -1.117 RESID 56 (S): N 116.806 116.806 113.689 3.117 RESID 56 (S): HA 4.435 4.435 4.423 0.012 RESID 56 (S): C 175.566 175.566 175.471 0.095 RESID 56 (S): CA 60.163 60.163 59.280 0.883 RESID 56 (S): CB 64.439 64.439 63.831 0.608 RESID 56 (S): H 7.504 7.504 7.638 -0.134 RESID 57 (T): N 111.347 111.347 114.783 -3.436 RESID 57 (T): HA 4.539 4.539 4.335 0.204 RESID 57 (T): C 174.424 174.424 174.104 0.320 RESID 57 (T): CA 61.518 61.518 62.132 -0.614 RESID 57 (T): CB 70.377 70.377 69.496 0.881 RESID 57 (T): H 9.083 9.083 8.302 0.781 RESID 58 (S): N 115.415 115.415 116.931 -1.516 RESID 58 (S): HA 5.059 5.059 4.698 0.361 RESID 58 (S): C 174.278 174.278 174.289 -0.011 RESID 58 (S): CA 56.928 56.928 57.372 -0.444 RESID 58 (S): CB 66.570 66.570 66.218 0.352 RESID 58 (S): H 7.689 7.689 7.697 -0.008 RESID 59 (E): N 124.305 124.305 125.899 -1.594 RESID 59 (E): HA 3.990 3.990 3.922 0.068 RESID 59 (E): C 179.113 179.113 178.319 0.794 RESID 59 (E): CA 60.159 60.159 60.243 -0.084 RESID 59 (E): CB 29.616 29.616 29.250 0.365 RESID 59 (E): H 9.719 9.719 9.053 0.666 RESID 60 (S): N 115.406 115.406 114.185 1.221 RESID 60 (S): HA 4.249 4.249 3.990 0.259 RESID 60 (S): C 177.307 177.307 176.178 1.129 RESID 60 (S): CA 61.259 61.259 61.761 -0.502 RESID 60 (S): CB 61.960 61.960 62.653 -0.693 RESID 60 (S): H 8.614 8.614 8.336 0.278 RESID 61 (Q): N 121.656 121.656 121.703 -0.047 RESID 61 (Q): HA 4.107 4.107 4.158 -0.051 RESID 61 (Q): C 178.777 178.777 178.319 0.458 RESID 61 (Q): CA 58.743 58.743 58.454 0.289 RESID 61 (Q): CB 28.900 28.900 28.449 0.451 RESID 61 (Q): H 7.669 7.669 8.093 -0.424 RESID 62 (L): N 118.689 118.689 119.874 -1.185 RESID 62 (L): HA 4.035 4.035 3.967 0.068 RESID 62 (L): C 178.363 178.363 179.484 -1.121 RESID 62 (L): CA 58.725 58.725 58.004 0.721 RESID 62 (L): CB 41.836 41.836 41.688 0.148 RESID 62 (L): H 7.736 7.736 8.018 -0.282 RESID 63 (Q): N 117.441 117.441 117.395 0.046 RESID 63 (Q): HA 4.078 4.078 4.005 0.073 RESID 63 (Q): C 179.312 179.312 178.711 0.601 RESID 63 (Q): CA 59.062 59.062 58.733 0.329 RESID 63 (Q): CB 27.819 27.819 28.812 -0.993 RESID 63 (Q): H 7.943 7.943 7.751 0.192 RESID 64 (I): N 120.406 120.406 119.916 0.490 RESID 64 (I): HA 3.809 3.809 3.907 -0.098 RESID 64 (I): C 178.734 178.734 178.005 0.729 RESID 64 (I): CA 64.722 64.722 61.844 2.878 RESID 64 (I): CB 37.971 37.971 36.710 1.261 RESID 64 (I): H 7.544 7.544 7.527 0.017 RESID 65 (L): N 120.247 120.247 119.972 0.275 RESID 65 (L): HA 4.212 4.212 4.059 0.153 RESID 65 (L): C 179.685 179.685 179.107 0.578 RESID 65 (L): CA 58.004 58.004 58.110 -0.106 RESID 65 (L): CB 42.553 42.553 41.342 1.211 RESID 65 (L): H 8.361 8.361 8.650 -0.289 RESID 66 (M): N 118.685 118.685 118.275 0.410 RESID 66 (M): HA 3.918 3.918 3.960 -0.042 RESID 66 (M): C 178.906 178.906 178.515 0.391 RESID 66 (M): CA 59.467 59.467 59.391 0.076 RESID 66 (M): CB 33.519 33.519 32.501 1.018 RESID 66 (M): H 8.458 8.458 7.492 0.966 RESID 67 (M): N 118.685 118.685 118.205 0.480 RESID 67 (M): HA 4.098 4.098 3.902 0.196 RESID 67 (M): C 178.781 178.781 178.651 0.130 RESID 67 (M): CA 58.379 58.379 59.853 -1.474 RESID 67 (M): CB 32.031 32.031 32.282 -0.251 RESID 67 (M): H 7.559 7.559 7.690 -0.131 RESID 68 (E): N 122.128 122.128 119.950 2.178 RESID 68 (E): HA 3.990 3.990 4.019 -0.029 RESID 68 (E): C 178.803 178.803 178.947 -0.144 RESID 68 (E): CA 59.459 59.459 59.773 -0.313 RESID 68 (E): CB 30.706 30.706 29.229 1.477 RESID 68 (E): H 8.895 8.895 8.781 0.114 RESID 69 (S): N 114.769 114.769 115.385 -0.616 RESID 69 (S): HA 2.872 2.872 3.389 -0.517 RESID 69 (S): C 175.801 175.801 176.388 -0.587 RESID 69 (S): CA 62.000 62.000 61.173 0.827 RESID 69 (S): CB 62.282 62.282 62.650 -0.368 RESID 69 (S): H 8.161 8.161 7.998 0.163 RESID 70 (R): N 120.552 120.552 120.858 -0.306 RESID 70 (R): HA 3.744 3.744 3.920 -0.176 RESID 70 (R): C 177.654 177.654 178.482 -0.828 RESID 70 (R): CA 59.793 59.793 59.718 0.075 RESID 70 (R): CB 29.974 29.974 29.898 0.076 RESID 70 (R): H 6.945 6.945 8.410 -1.465 RESID 71 (S): N 113.064 113.064 115.860 -2.796 RESID 71 (S): HA 4.275 4.275 4.164 0.111 RESID 71 (S): C 177.491 177.491 176.450 1.041 RESID 71 (S): CA 61.571 61.571 62.350 -0.779 RESID 71 (S): CB 62.710 62.710 62.695 0.015 RESID 71 (S): H 7.721 7.721 8.303 -0.582 RESID 72 (K): N 121.657 121.657 121.621 0.036 RESID 72 (K): HA 4.170 4.170 4.112 0.058 RESID 72 (K): C 180.429 180.429 179.013 1.416 RESID 72 (K): CA 58.725 58.725 59.123 -0.398 RESID 72 (K): CB 32.131 32.131 32.368 -0.237 RESID 72 (K): H 8.414 8.414 7.798 0.615 RESID 73 (V): N 123.222 123.222 122.096 1.126 RESID 73 (V): HA 3.598 3.598 3.654 -0.056 RESID 73 (V): C 176.929 176.929 177.482 -0.553 RESID 73 (V): CA 66.975 66.975 67.002 -0.027 RESID 73 (V): CB 31.704 31.704 31.373 0.331 RESID 73 (V): H 8.421 8.421 8.279 0.142 RESID 74 (D): N 120.101 120.101 119.776 0.325 RESID 74 (D): HA 4.393 4.393 4.400 -0.007 RESID 74 (D): C 180.001 180.001 178.709 1.292 RESID 74 (D): CA 57.324 57.324 57.793 -0.469 RESID 74 (D): CB 39.326 39.326 40.360 -1.034 RESID 74 (D): H 8.674 8.674 8.649 0.025 RESID 75 (E): N 121.349 121.349 120.341 1.008 RESID 75 (E): HA 4.113 4.113 3.985 0.128 RESID 75 (E): C 178.732 178.732 178.483 0.249 RESID 75 (E): CA 59.083 59.083 59.497 -0.414 RESID 75 (E): CB 29.975 29.975 29.754 0.221 RESID 75 (E): H 8.475 8.475 8.222 0.253 RESID 76 (A): N 124.160 124.160 122.350 1.810 RESID 76 (A): HA 4.281 4.281 4.028 0.253 RESID 76 (A): C 179.906 179.906 180.031 -0.125 RESID 76 (A): CA 55.530 55.530 55.245 0.285 RESID 76 (A): CB 17.424 17.424 18.327 -0.903 RESID 76 (A): H 7.944 7.944 8.014 -0.070 RESID 77 (V): N 117.439 117.439 118.594 -1.155 RESID 77 (V): HA 3.644 3.644 3.597 0.047 RESID 77 (V): C 178.784 178.784 178.378 0.406 RESID 77 (V): CA 66.958 66.958 66.727 0.231 RESID 77 (V): CB 31.807 31.807 31.506 0.301 RESID 77 (V): H 8.204 8.204 8.380 -0.176 RESID 78 (S): N 113.687 113.687 113.756 -0.069 RESID 78 (S): HA 4.266 4.266 4.259 0.007 RESID 78 (S): C 176.762 176.762 175.379 1.383 RESID 78 (S): CA 61.241 61.241 61.589 -0.348 RESID 78 (S): CB 62.678 62.678 63.164 -0.486 RESID 78 (S): H 7.935 7.935 7.778 0.157 RESID 79 (K): N 121.029 121.029 120.897 0.132 RESID 79 (K): HA 4.070 4.070 4.012 0.058 RESID 79 (K): C 178.135 178.135 179.162 -1.027 RESID 79 (K): CA 58.723 58.723 58.911 -0.188 RESID 79 (K): CB 32.489 32.489 32.340 0.149 RESID 79 (K): H 7.989 7.989 8.030 -0.041 RESID 80 (F): N 117.437 117.437 117.479 -0.042 RESID 80 (F): HA 4.490 4.490 4.549 -0.059 RESID 80 (F): C 176.236 176.236 176.392 -0.156 RESID 80 (F): CA 59.444 59.444 59.096 0.348 RESID 80 (F): CB 40.032 40.032 38.926 1.106 RESID 80 (F): H 7.838 7.838 7.852 -0.014 RESID 81 (E): N 120.092 120.092 116.474 3.618 RESID 81 (E): HA 4.290 4.290 4.209 0.081 RESID 81 (E): C 175.715 175.715 176.474 -0.759 RESID 81 (E): CA 56.928 56.928 57.706 -0.778 RESID 81 (E): CB 29.997 29.997 29.684 0.313 RESID 81 (E): H 7.864 7.864 7.821 0.043 N HA C CA CB H RESID 3 (S): 1.401 0.118 1.098 -0.162 -0.716 -0.144 RESID 4 (E): -1.342 -0.009 1.523 -0.227 -0.897 0.686 RESID 5 (R): 3.287 -0.190 0.082 1.084 0.902 0.252 RESID 6 (D): -0.857 0.034 0.616 0.270 -0.164 -0.418 RESID 7 (K): 1.005 -0.059 0.333 0.460 0.674 -0.227 RESID 8 (A): -0.121 0.371 -0.825 0.293 0.971 -0.036 RESID 9 (R): 0.397 -0.309 -0.402 0.700 0.021 0.160 RESID 10 (K): -1.979 0.025 -0.310 1.099 0.523 -0.520 RESID 11 (E): -1.039 0.052 1.433 0.285 -0.023 -0.382 RESID 12 (V): 4.610 0.034 0.198 0.831 0.512 0.797 RESID 13 (E): -2.181 -0.193 1.251 0.489 0.740 -0.225 RESID 14 (E): -3.130 -0.079 0.447 0.516 0.254 1.062 RESID 15 (Y): 1.649 0.167 -0.345 0.388 -0.203 -0.279 RESID 16 (V): -1.875 -0.161 -0.649 0.993 -0.017 -0.621 RESID 17 (K): 0.232 -0.115 0.860 0.815 0.914 0.665 RESID 18 (K): 0.083 -0.073 0.463 -0.388 -0.552 -0.203 RESID 19 (I): 0.376 -0.034 -6.146 -1.913 -0.904 -0.525 RESID 20 (V): 4.046 -0.448 -1.224 0.779 1.021 0.579 RESID 21 (G): -2.044 ----- 1.361 -0.142 ----- 0.303 RESID 22 (E): 0.775 0.038 -0.641 -0.075 0.454 -0.410 RESID 23 (S): 0.162 0.036 0.247 0.665 -0.693 0.158 RESID 24 (Y): -2.369 0.186 0.819 -0.574 -0.342 0.332 RESID 25 (A): 0.591 0.122 1.316 -0.391 -0.345 -0.543 RESID 26 (K): -1.404 -0.013 0.095 0.596 0.517 -0.011 RESID 27 (S): -1.756 -0.150 0.302 0.264 -1.658 -0.124 RESID 28 (T): 2.852 -0.144 ----- -0.132 -0.300 -0.256 RESID 29 (K): ----- 0.437 ----- -1.118 1.046 ----- RESID 30 (K): ----- 0.004 ----- 0.901 ----- ----- RESID 31 (R): ----- -0.105 ----- 1.823 1.364 ----- RESID 32 (H): ----- 0.340 0.120 -1.702 0.670 ----- RESID 33 (T): -4.360 0.138 0.310 -1.527 0.230 -0.079 RESID 34 (I): 3.470 0.302 -0.513 0.356 1.460 0.223 RESID 35 (T): 0.939 0.398 -1.084 -3.199 0.243 0.902 RESID 36 (V): -1.965 0.066 0.178 -0.660 0.776 0.125 RESID 37 (A): 0.248 0.308 1.233 0.173 0.174 -0.299 RESID 38 (L): 2.870 -0.108 -0.773 0.279 -1.130 0.620 RESID 39 (V): 1.244 -0.241 0.000 1.050 0.743 0.043 RESID 40 (N): 0.194 0.052 0.377 -0.063 -0.534 0.035 RESID 41 (E): 1.146 -0.011 0.820 1.346 -1.003 0.213 RESID 42 (L): -0.476 0.115 0.295 -0.559 -0.692 0.254 RESID 43 (N): 2.237 0.108 0.875 0.556 0.318 0.410 RESID 44 (N): 1.225 -0.130 1.190 0.399 -0.971 0.516 RESID 45 (I): 4.283 0.227 0.140 -0.067 1.360 0.356 RESID 46 (K): -0.810 -0.215 -1.162 -0.303 -0.917 0.857 RESID 47 (N): -1.831 0.098 0.296 -0.087 -0.414 0.201 RESID 48 (E): 0.798 0.071 0.764 0.052 -0.603 0.396 RESID 49 (Y): -0.703 -0.450 0.277 3.515 -0.897 0.247 RESID 50 (L): 0.854 0.359 1.173 0.462 -1.550 0.384 RESID 51 (N): -0.300 0.156 0.383 -0.265 -0.465 -0.394 RESID 52 (K): -0.969 0.092 0.697 0.310 0.942 0.325 RESID 53 (I): 2.451 -0.397 0.284 1.015 0.025 0.142 RESID 54 (V): 0.596 -0.199 -0.295 2.324 -0.909 0.088 RESID 55 (E): -4.975 0.009 0.496 -0.160 0.355 -1.117 RESID 56 (S): 3.117 0.012 0.095 0.883 0.608 -0.134 RESID 57 (T): -3.436 0.204 0.320 -0.614 0.881 0.781 RESID 58 (S): -1.516 0.361 -0.011 -0.444 0.352 -0.008 RESID 59 (E): -1.594 0.068 0.794 -0.084 0.365 0.666 RESID 60 (S): 1.221 0.259 1.129 -0.502 -0.693 0.278 RESID 61 (Q): -0.047 -0.051 0.458 0.289 0.451 -0.424 RESID 62 (L): -1.185 0.068 -1.121 0.721 0.148 -0.282 RESID 63 (Q): 0.046 0.073 0.601 0.329 -0.993 0.192 RESID 64 (I): 0.490 -0.098 0.729 2.878 1.261 0.017 RESID 65 (L): 0.275 0.153 0.578 -0.106 1.211 -0.289 RESID 66 (M): 0.410 -0.042 0.391 0.076 1.018 0.966 RESID 67 (M): 0.480 0.196 0.130 -1.474 -0.251 -0.131 RESID 68 (E): 2.178 -0.029 -0.144 -0.313 1.477 0.114 RESID 69 (S): -0.616 -0.517 -0.587 0.827 -0.368 0.163 RESID 70 (R): -0.306 -0.176 -0.828 0.075 0.076 -1.465 RESID 71 (S): -2.796 0.111 1.041 -0.779 0.015 -0.582 RESID 72 (K): 0.036 0.058 1.416 -0.398 -0.237 0.615 RESID 73 (V): 1.126 -0.056 -0.553 -0.027 0.331 0.142 RESID 74 (D): 0.325 -0.007 1.292 -0.469 -1.034 0.025 RESID 75 (E): 1.008 0.128 0.249 -0.414 0.221 0.253 RESID 76 (A): 1.810 0.253 -0.125 0.285 -0.903 -0.070 RESID 77 (V): -1.155 0.047 0.406 0.231 0.301 -0.176 RESID 78 (S): -0.069 0.007 1.383 -0.348 -0.486 0.157 RESID 79 (K): 0.132 0.058 -1.027 -0.188 0.149 -0.041 RESID 80 (F): -0.042 -0.059 -0.156 0.348 1.106 -0.014 RESID 81 (E): 3.618 0.081 -0.759 -0.778 0.313 0.043 DATA CS_STAT_INFO N RMS: 1.919 ppm Count: 76 Average Difference: -0.124 +/- 1.928 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 81 Average Difference: -0.031 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 76 Average Difference: -0.190 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 80 Average Difference: -0.142 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 78 Average Difference: -0.063 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 76 Average Difference: -0.065 +/- 0.454 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 122.027 -2.066 RESID 2 (D): HA 4.440 4.440 4.443 -0.003 RESID 2 (D): C 178.594 178.594 178.080 0.514 RESID 2 (D): CA 57.997 57.997 57.469 0.527 RESID 2 (D): CB 40.098 40.098 40.254 -0.156 RESID 2 (D): H 8.260 8.260 8.673 -0.413 RESID 3 (S): N 115.401 115.401 112.903 2.498 RESID 3 (S): HA 4.358 4.358 4.235 0.123 RESID 3 (S): C 177.657 177.657 176.444 1.213 RESID 3 (S): CA 60.656 60.656 60.762 -0.106 RESID 3 (S): CB 62.319 62.319 62.795 -0.476 RESID 3 (S): H 8.112 8.112 8.473 -0.361 RESID 4 (E): N 122.287 122.287 123.128 -0.841 RESID 4 (E): HA 4.045 4.045 4.298 -0.253 RESID 4 (E): C 180.035 180.035 178.250 1.785 RESID 4 (E): CA 59.072 59.072 58.355 0.717 RESID 4 (E): CB 28.538 28.538 29.780 -1.242 RESID 4 (E): H 8.472 8.472 7.505 0.967 RESID 5 (R): N 121.026 121.026 118.694 2.332 RESID 5 (R): HA 3.894 3.894 4.035 -0.141 RESID 5 (R): C 178.298 178.298 178.130 0.168 RESID 5 (R): CA 60.564 60.564 59.505 1.059 RESID 5 (R): CB 30.681 30.681 29.695 0.986 RESID 5 (R): H 8.771 8.771 8.533 0.238 RESID 6 (D): N 119.775 119.775 120.236 -0.461 RESID 6 (D): HA 4.455 4.455 4.420 0.035 RESID 6 (D): C 178.676 178.676 178.188 0.488 RESID 6 (D): CA 57.956 57.956 57.398 0.558 RESID 6 (D): CB 40.774 40.774 40.602 0.172 RESID 6 (D): H 7.889 7.889 8.461 -0.572 RESID 7 (K): N 119.937 119.937 119.460 0.477 RESID 7 (K): HA 4.014 4.014 4.050 -0.036 RESID 7 (K): C 178.977 178.977 178.638 0.339 RESID 7 (K): CA 59.793 59.793 59.237 0.556 RESID 7 (K): CB 32.850 32.850 32.345 0.505 RESID 7 (K): H 7.950 7.950 7.440 0.510 RESID 8 (A): N 122.436 122.436 121.939 0.497 RESID 8 (A): HA 4.478 4.478 4.178 0.300 RESID 8 (A): C 178.764 178.764 179.408 -0.644 RESID 8 (A): CA 55.168 55.168 54.879 0.289 RESID 8 (A): CB 19.502 19.502 18.547 0.955 RESID 8 (A): H 7.976 7.976 7.777 0.199 RESID 9 (R): N 118.059 118.059 117.718 0.341 RESID 9 (R): HA 3.801 3.801 4.055 -0.254 RESID 9 (R): C 177.874 177.874 178.317 -0.443 RESID 9 (R): CA 59.794 59.794 59.031 0.763 RESID 9 (R): CB 29.989 29.989 29.872 0.117 RESID 9 (R): H 8.489 8.489 8.465 0.024 RESID 10 (K): N 118.064 118.064 120.570 -2.506 RESID 10 (K): HA 4.138 4.138 4.045 0.093 RESID 10 (K): C 178.619 178.619 178.653 -0.034 RESID 10 (K): CA 59.421 59.421 58.946 0.475 RESID 10 (K): CB 32.467 32.467 31.834 0.633 RESID 10 (K): H 7.833 7.833 7.878 -0.045 RESID 11 (E): N 118.845 118.845 119.533 -0.688 RESID 11 (E): HA 4.107 4.107 4.118 -0.011 RESID 11 (E): C 180.137 180.137 179.041 1.096 RESID 11 (E): CA 59.803 59.803 59.300 0.503 RESID 11 (E): CB 29.248 29.248 29.328 -0.080 RESID 11 (E): H 7.991 7.991 7.883 0.108 RESID 12 (V): N 120.562 120.562 115.242 5.320 RESID 12 (V): HA 3.851 3.851 3.836 0.015 RESID 12 (V): C 178.182 178.182 178.034 0.148 RESID 12 (V): CA 66.625 66.625 65.852 0.773 RESID 12 (V): CB 31.784 31.784 31.545 0.239 RESID 12 (V): H 8.173 8.173 7.452 0.721 RESID 13 (E): N 117.912 117.912 121.460 -3.548 RESID 13 (E): HA 3.841 3.841 4.017 -0.176 RESID 13 (E): C 179.959 179.959 179.084 0.875 RESID 13 (E): CA 60.498 60.498 60.093 0.405 RESID 13 (E): CB 30.014 30.014 29.239 0.775 RESID 13 (E): H 8.624 8.624 8.317 0.307 RESID 14 (E): N 117.909 117.909 120.272 -2.363 RESID 14 (E): HA 4.025 4.025 4.037 -0.012 RESID 14 (E): C 179.020 179.020 179.042 -0.022 RESID 14 (E): CA 59.442 59.442 59.430 0.012 RESID 14 (E): CB 29.257 29.257 29.716 -0.459 RESID 14 (E): H 8.904 8.904 8.474 0.430 RESID 15 (Y): N 122.592 122.592 120.534 2.058 RESID 15 (Y): HA 4.359 4.359 4.150 0.209 RESID 15 (Y): C 177.581 177.581 177.995 -0.414 RESID 15 (Y): CA 62.430 62.430 61.873 0.557 RESID 15 (Y): CB 38.541 38.541 38.713 -0.172 RESID 15 (Y): H 8.170 8.170 8.344 -0.174 RESID 16 (V): N 116.497 116.497 118.772 -2.275 RESID 16 (V): HA 3.386 3.386 3.538 -0.152 RESID 16 (V): C 177.221 177.221 177.761 -0.540 RESID 16 (V): CA 68.053 68.053 66.808 1.245 RESID 16 (V): CB 31.427 31.427 31.325 0.102 RESID 16 (V): H 7.953 7.953 8.139 -0.186 RESID 17 (K): N 118.530 118.530 118.760 -0.230 RESID 17 (K): HA 3.922 3.922 4.039 -0.117 RESID 17 (K): C 179.742 179.742 178.587 1.155 RESID 17 (K): CA 60.145 60.145 59.380 0.765 RESID 17 (K): CB 32.827 32.827 31.994 0.833 RESID 17 (K): H 8.274 8.274 8.290 -0.016 RESID 18 (K): N 121.031 121.031 121.344 -0.313 RESID 18 (K): HA 4.018 4.018 4.028 -0.010 RESID 18 (K): C 178.962 178.962 178.688 0.274 RESID 18 (K): CA 59.085 59.085 59.499 -0.414 RESID 18 (K): CB 32.132 32.132 32.338 -0.206 RESID 18 (K): H 7.946 7.946 8.138 -0.192 RESID 19 (I): N 120.718 120.718 118.894 1.824 RESID 19 (I): HA 3.727 3.727 3.797 -0.070 RESID 19 (I): C 172.120 172.120 177.911 -5.791 RESID 19 (I): CA 62.128 62.128 64.177 -2.050 RESID 19 (I): CB 35.988 35.988 37.974 -1.986 RESID 19 (I): H 7.796 7.796 7.509 0.287 RESID 20 (V): N 124.792 124.792 121.225 3.567 RESID 20 (V): HA 3.312 3.312 3.460 -0.148 RESID 20 (V): C 177.873 177.873 178.079 -0.206 RESID 20 (V): CA 67.738 67.738 67.037 0.701 RESID 20 (V): CB 31.772 31.772 30.814 0.958 RESID 20 (V): H 9.190 9.190 8.486 0.704 RESID 21 (G): N 106.034 106.034 106.672 -0.638 RESID 21 (G): C 177.470 177.470 176.251 1.219 RESID 21 (G): CA 47.226 47.226 47.084 0.142 RESID 21 (G): H 8.117 8.117 7.976 0.141 RESID 22 (E): N 122.282 122.282 120.738 1.544 RESID 22 (E): HA 4.104 4.104 4.088 0.016 RESID 22 (E): C 178.827 178.827 178.706 0.121 RESID 22 (E): CA 59.016 59.016 58.419 0.597 RESID 22 (E): CB 29.619 29.619 29.478 0.141 RESID 22 (E): H 8.197 8.197 8.294 -0.097 RESID 23 (S): N 116.812 116.812 117.055 -0.243 RESID 23 (S): HA 4.201 4.201 4.101 0.100 RESID 23 (S): C 177.084 177.084 176.513 0.571 RESID 23 (S): CA 61.998 61.998 61.662 0.336 RESID 23 (S): CB 62.105 62.105 62.897 -0.792 RESID 23 (S): H 8.285 8.285 7.940 0.345 RESID 24 (Y): N 120.879 120.879 119.137 1.742 RESID 24 (Y): HA 4.396 4.396 4.354 0.042 RESID 24 (Y): C 178.846 178.846 176.777 2.069 RESID 24 (Y): CA 61.189 61.189 60.475 0.714 RESID 24 (Y): CB 37.866 37.866 37.947 -0.081 RESID 24 (Y): H 8.254 8.254 7.628 0.626 RESID 25 (A): N 122.124 122.124 118.724 3.400 RESID 25 (A): HA 4.251 4.251 4.213 0.038 RESID 25 (A): C 178.999 178.999 177.743 1.256 RESID 25 (A): CA 54.608 54.608 53.634 0.974 RESID 25 (A): CB 18.108 18.108 18.979 -0.871 RESID 25 (A): H 8.018 8.018 7.600 0.418 RESID 26 (K): N 115.251 115.251 118.331 -3.080 RESID 26 (K): HA 4.459 4.459 4.372 0.087 RESID 26 (K): C 176.598 176.598 177.659 -1.061 RESID 26 (K): CA 56.209 56.209 55.994 0.215 RESID 26 (K): CB 33.191 33.191 33.555 -0.364 RESID 26 (K): H 7.533 7.533 8.027 -0.494 RESID 27 (S): N 115.400 115.400 117.188 -1.788 RESID 27 (S): HA 4.332 4.332 4.402 -0.070 RESID 27 (S): C 174.768 174.768 173.707 1.061 RESID 27 (S): CA 58.808 58.808 58.621 0.187 RESID 27 (S): CB 63.397 63.397 64.492 -1.095 RESID 27 (S): H 7.570 7.570 8.052 -0.482 RESID 28 (T): N 114.468 114.468 113.232 1.236 RESID 28 (T): HA 4.649 4.649 4.616 0.033 RESID 28 (T): CA 60.242 60.242 60.373 -0.131 RESID 28 (T): CB 71.544 71.544 71.029 0.515 RESID 28 (T): H 7.725 7.725 8.351 -0.626 RESID 29 (K): HA 4.300 4.300 4.249 0.051 RESID 29 (K): CA 57.974 57.974 59.215 -1.241 RESID 29 (K): CB 32.820 32.820 32.552 0.268 RESID 30 (K): HA 4.154 4.154 4.182 -0.028 RESID 30 (K): CA 58.725 58.725 57.505 1.220 RESID 31 (R): HA 4.533 4.533 4.590 -0.057 RESID 31 (R): CA 56.137 56.137 54.257 1.880 RESID 31 (R): CB 31.003 31.003 29.512 1.491 RESID 32 (H): HA 4.570 4.570 4.205 0.365 RESID 32 (H): C 176.136 176.136 176.818 -0.682 RESID 32 (H): CA 58.689 58.689 60.536 -1.847 RESID 32 (H): CB 30.731 30.731 29.706 1.025 RESID 33 (T): N 111.162 111.162 116.140 -4.978 RESID 33 (T): HA 3.976 3.976 3.926 0.050 RESID 33 (T): C 176.807 176.807 176.682 0.125 RESID 33 (T): CA 65.194 65.194 66.234 -1.040 RESID 33 (T): CB 68.428 68.428 68.536 -0.108 RESID 33 (T): H 8.355 8.355 8.320 0.035 RESID 34 (I): N 123.220 123.220 120.675 2.545 RESID 34 (I): HA 4.047 4.047 3.903 0.144 RESID 34 (I): C 176.944 176.944 177.714 -0.770 RESID 34 (I): CA 63.746 63.746 64.286 -0.540 RESID 34 (I): CB 37.905 37.905 36.662 1.243 RESID 34 (I): H 7.824 7.824 8.405 -0.581 RESID 35 (T): N 118.694 118.694 117.720 0.974 RESID 35 (T): HA 4.103 4.103 3.780 0.323 RESID 35 (T): C 175.385 175.385 176.556 -1.171 RESID 35 (T): CA 63.339 63.339 65.850 -2.510 RESID 35 (T): CB 68.428 68.428 68.006 0.422 RESID 35 (T): H 8.053 8.053 7.418 0.635 RESID 36 (V): N 120.252 120.252 121.319 -1.067 RESID 36 (V): HA 3.494 3.494 3.677 -0.183 RESID 36 (V): C 177.667 177.667 176.610 1.057 RESID 36 (V): CA 66.312 66.312 64.370 1.942 RESID 36 (V): CB 31.787 31.787 30.990 0.797 RESID 36 (V): H 8.148 8.148 8.105 0.043 RESID 37 (A): N 121.815 121.815 123.367 -1.552 RESID 37 (A): HA 4.168 4.168 3.988 0.180 RESID 37 (A): C 180.404 180.404 179.131 1.273 RESID 37 (A): CA 55.062 55.062 55.211 -0.149 RESID 37 (A): CB 18.114 18.114 18.155 -0.041 RESID 37 (A): H 7.526 7.526 7.912 -0.386 RESID 38 (L): N 122.124 122.124 119.330 2.794 RESID 38 (L): HA 3.574 3.574 3.355 0.219 RESID 38 (L): C 177.815 177.815 178.402 -0.587 RESID 38 (L): CA 57.671 57.671 57.095 0.576 RESID 38 (L): CB 40.383 40.383 41.351 -0.968 RESID 38 (L): H 7.987 7.987 7.405 0.582 RESID 39 (V): N 119.627 119.627 119.923 -0.296 RESID 39 (V): HA 3.295 3.295 3.312 -0.017 RESID 39 (V): C 178.084 178.084 177.546 0.538 RESID 39 (V): CA 67.710 67.710 67.156 0.554 RESID 39 (V): CB 31.393 31.393 31.262 0.132 RESID 39 (V): H 8.410 8.410 8.433 -0.023 RESID 40 (N): N 117.904 117.904 117.646 0.258 RESID 40 (N): HA 4.528 4.528 4.420 0.108 RESID 40 (N): C 177.814 177.814 177.341 0.473 RESID 40 (N): CA 56.214 56.214 55.952 0.263 RESID 40 (N): CB 37.990 37.990 37.957 0.033 RESID 40 (N): H 8.211 8.211 8.322 -0.111 RESID 41 (E): N 122.117 122.117 120.012 2.105 RESID 41 (E): HA 4.330 4.330 4.355 -0.025 RESID 41 (E): C 179.186 179.186 178.345 0.841 RESID 41 (E): CA 59.444 59.444 57.661 1.783 RESID 41 (E): CB 28.935 28.935 29.996 -1.061 RESID 41 (E): H 7.895 7.895 7.661 0.234 RESID 42 (L): N 118.997 118.997 119.962 -0.965 RESID 42 (L): HA 4.036 4.036 3.844 0.192 RESID 42 (L): C 179.072 179.072 178.700 0.372 RESID 42 (L): CA 58.028 58.028 58.709 -0.681 RESID 42 (L): CB 41.053 41.053 41.790 -0.737 RESID 42 (L): H 8.915 8.915 8.462 0.453 RESID 43 (N): N 117.439 117.439 115.907 1.532 RESID 43 (N): HA 4.560 4.560 4.443 0.117 RESID 43 (N): C 177.692 177.692 177.150 0.542 RESID 43 (N): CA 56.224 56.224 55.794 0.430 RESID 43 (N): CB 38.241 38.241 38.132 0.109 RESID 43 (N): H 8.436 8.436 8.346 0.090 RESID 44 (N): N 121.188 121.188 119.881 1.307 RESID 44 (N): HA 4.647 4.647 4.564 0.083 RESID 44 (N): C 178.704 178.704 177.287 1.417 RESID 44 (N): CA 56.233 56.233 55.682 0.551 RESID 44 (N): CB 37.466 37.466 38.468 -1.002 RESID 44 (N): H 8.079 8.079 7.780 0.299 RESID 45 (I): N 124.315 124.315 120.555 3.760 RESID 45 (I): HA 3.985 3.985 3.629 0.356 RESID 45 (I): C 177.925 177.925 177.836 0.089 RESID 45 (I): CA 65.578 65.578 65.910 -0.332 RESID 45 (I): CB 38.903 38.903 37.556 1.347 RESID 45 (I): H 8.533 8.533 8.365 0.168 RESID 46 (K): N 119.624 119.624 119.885 -0.261 RESID 46 (K): HA 3.743 3.743 3.900 -0.157 RESID 46 (K): C 177.699 177.699 178.663 -0.964 RESID 46 (K): CA 60.161 60.161 60.436 -0.275 RESID 46 (K): CB 31.420 31.420 32.288 -0.868 RESID 46 (K): H 8.660 8.660 7.772 0.888 RESID 47 (N): N 116.034 116.034 118.135 -2.101 RESID 47 (N): HA 4.468 4.468 4.406 0.062 RESID 47 (N): C 177.768 177.768 177.355 0.413 RESID 47 (N): CA 56.538 56.538 56.780 -0.242 RESID 47 (N): CB 37.882 37.882 38.333 -0.451 RESID 47 (N): H 8.344 8.344 8.417 -0.073 RESID 48 (E): N 121.665 121.665 120.613 1.052 RESID 48 (E): HA 4.044 4.044 4.076 -0.032 RESID 48 (E): C 179.915 179.915 179.087 0.828 RESID 48 (E): CA 59.444 59.444 59.309 0.135 RESID 48 (E): CB 29.230 29.230 29.949 -0.719 RESID 48 (E): H 8.301 8.301 8.068 0.233 RESID 49 (Y): N 117.600 117.600 119.592 -1.992 RESID 49 (Y): HA 3.992 3.992 4.260 -0.268 RESID 49 (Y): C 178.275 178.275 178.369 -0.094 RESID 49 (Y): CA 64.508 64.508 61.169 3.339 RESID 49 (Y): CB 37.881 37.881 38.465 -0.584 RESID 49 (Y): H 8.581 8.581 8.699 -0.118 RESID 50 (L): N 122.126 122.126 119.566 2.560 RESID 50 (L): HA 4.181 4.181 3.787 0.394 RESID 50 (L): C 180.089 180.089 178.617 1.472 RESID 50 (L): CA 59.061 59.061 58.484 0.577 RESID 50 (L): CB 40.096 40.096 41.479 -1.383 RESID 50 (L): H 9.207 9.207 8.813 0.394 RESID 51 (N): N 117.124 117.124 117.123 0.001 RESID 51 (N): HA 4.535 4.535 4.411 0.124 RESID 51 (N): C 177.522 177.522 177.422 0.100 RESID 51 (N): CA 56.240 56.240 56.203 0.037 RESID 51 (N): CB 37.898 37.898 38.421 -0.523 RESID 51 (N): H 7.634 7.634 7.783 -0.149 RESID 52 (K): N 119.154 119.154 119.672 -0.518 RESID 52 (K): HA 4.037 4.037 4.052 -0.015 RESID 52 (K): C 179.905 179.905 178.669 1.236 RESID 52 (K): CA 59.803 59.803 58.971 0.832 RESID 52 (K): CB 33.215 33.215 32.003 1.212 RESID 52 (K): H 7.663 7.663 7.697 -0.034 RESID 53 (I): N 121.662 121.662 121.860 -0.198 RESID 53 (I): HA 3.532 3.532 3.944 -0.412 RESID 53 (I): C 178.489 178.489 178.762 -0.273 RESID 53 (I): CA 65.906 65.906 62.727 3.179 RESID 53 (I): CB 38.249 38.249 36.962 1.287 RESID 53 (I): H 8.493 8.493 7.956 0.537 RESID 54 (V): N 119.477 119.477 120.260 -0.783 RESID 54 (V): HA 3.647 3.647 3.689 -0.042 RESID 54 (V): C 176.683 176.683 176.396 0.287 RESID 54 (V): CA 66.643 66.643 65.502 1.141 RESID 54 (V): CB 31.448 31.448 32.202 -0.754 RESID 54 (V): H 7.598 7.598 7.770 -0.172 RESID 55 (E): N 114.467 114.467 117.504 -3.037 RESID 55 (E): HA 4.281 4.281 4.366 -0.085 RESID 55 (E): C 176.914 176.914 175.739 1.175 RESID 55 (E): CA 56.195 56.195 55.171 1.024 RESID 55 (E): CB 30.354 30.354 29.551 0.803 RESID 55 (E): H 7.064 7.064 7.877 -0.813 RESID 56 (S): N 116.806 116.806 115.040 1.766 RESID 56 (S): HA 4.435 4.435 4.322 0.113 RESID 56 (S): C 175.566 175.566 175.433 0.133 RESID 56 (S): CA 60.163 60.163 59.773 0.390 RESID 56 (S): CB 64.439 64.439 63.970 0.469 RESID 56 (S): H 7.504 7.504 7.553 -0.049 RESID 57 (T): N 111.347 111.347 115.068 -3.721 RESID 57 (T): HA 4.539 4.539 4.560 -0.021 RESID 57 (T): C 174.424 174.424 174.792 -0.368 RESID 57 (T): CA 61.518 61.518 61.944 -0.426 RESID 57 (T): CB 70.377 70.377 70.320 0.057 RESID 57 (T): H 9.083 9.083 9.115 -0.032 RESID 58 (S): N 115.415 115.415 117.409 -1.994 RESID 58 (S): HA 5.059 5.059 4.774 0.285 RESID 58 (S): C 174.278 174.278 173.822 0.456 RESID 58 (S): CA 56.928 56.928 56.909 0.019 RESID 58 (S): CB 66.570 66.570 65.756 0.814 RESID 58 (S): H 7.689 7.689 7.553 0.136 RESID 59 (E): N 124.305 124.305 123.996 0.309 RESID 59 (E): HA 3.990 3.990 4.041 -0.051 RESID 59 (E): C 179.113 179.113 177.892 1.221 RESID 59 (E): CA 60.159 60.159 59.219 0.940 RESID 59 (E): CB 29.616 29.616 29.309 0.307 RESID 59 (E): H 9.719 9.719 8.902 0.817 RESID 60 (S): N 115.406 115.406 115.630 -0.224 RESID 60 (S): HA 4.249 4.249 4.177 0.072 RESID 60 (S): C 177.307 177.307 176.804 0.503 RESID 60 (S): CA 61.259 61.259 60.541 0.718 RESID 60 (S): CB 61.960 61.960 62.496 -0.536 RESID 60 (S): H 8.614 8.614 8.268 0.346 RESID 61 (Q): N 121.656 121.656 122.312 -0.656 RESID 61 (Q): HA 4.107 4.107 4.127 -0.020 RESID 61 (Q): C 178.777 178.777 178.146 0.631 RESID 61 (Q): CA 58.743 58.743 58.533 0.210 RESID 61 (Q): CB 28.900 28.900 28.287 0.613 RESID 61 (Q): H 7.669 7.669 8.314 -0.645 RESID 62 (L): N 118.689 118.689 118.346 0.343 RESID 62 (L): HA 4.035 4.035 4.041 -0.006 RESID 62 (L): C 178.363 178.363 179.343 -0.980 RESID 62 (L): CA 58.725 58.725 57.596 1.129 RESID 62 (L): CB 41.836 41.836 41.609 0.227 RESID 62 (L): H 7.736 7.736 7.762 -0.026 RESID 63 (Q): N 117.441 117.441 117.213 0.228 RESID 63 (Q): HA 4.078 4.078 4.055 0.023 RESID 63 (Q): C 179.312 179.312 178.523 0.789 RESID 63 (Q): CA 59.062 59.062 58.456 0.606 RESID 63 (Q): CB 27.819 27.819 28.641 -0.822 RESID 63 (Q): H 7.943 7.943 7.521 0.422 RESID 64 (I): N 120.406 120.406 120.122 0.284 RESID 64 (I): HA 3.809 3.809 3.901 -0.092 RESID 64 (I): C 178.734 178.734 178.229 0.505 RESID 64 (I): CA 64.722 64.722 62.198 2.524 RESID 64 (I): CB 37.971 37.971 36.660 1.311 RESID 64 (I): H 7.544 7.544 7.691 -0.147 RESID 65 (L): N 120.247 120.247 120.914 -0.667 RESID 65 (L): HA 4.212 4.212 4.027 0.185 RESID 65 (L): C 179.685 179.685 179.446 0.239 RESID 65 (L): CA 58.004 58.004 58.651 -0.647 RESID 65 (L): CB 42.553 42.553 40.656 1.897 RESID 65 (L): H 8.361 8.361 8.512 -0.151 RESID 66 (M): N 118.685 118.685 117.309 1.376 RESID 66 (M): HA 3.918 3.918 4.060 -0.142 RESID 66 (M): C 178.906 178.906 178.651 0.255 RESID 66 (M): CA 59.467 59.467 59.386 0.081 RESID 66 (M): CB 33.519 33.519 32.454 1.065 RESID 66 (M): H 8.458 8.458 7.575 0.883 RESID 67 (M): N 118.685 118.685 118.587 0.098 RESID 67 (M): HA 4.098 4.098 4.065 0.033 RESID 67 (M): C 178.781 178.781 178.588 0.193 RESID 67 (M): CA 58.379 58.379 58.672 -0.293 RESID 67 (M): CB 32.031 32.031 31.694 0.337 RESID 67 (M): H 7.559 7.559 7.710 -0.151 RESID 68 (E): N 122.128 122.128 119.651 2.477 RESID 68 (E): HA 3.990 3.990 4.052 -0.062 RESID 68 (E): C 178.803 178.803 179.277 -0.474 RESID 68 (E): CA 59.459 59.459 59.502 -0.043 RESID 68 (E): CB 30.706 30.706 29.159 1.547 RESID 68 (E): H 8.895 8.895 8.744 0.151 RESID 69 (S): N 114.769 114.769 115.717 -0.948 RESID 69 (S): HA 2.872 2.872 3.671 -0.799 RESID 69 (S): C 175.801 175.801 176.559 -0.758 RESID 69 (S): CA 62.000 62.000 60.955 1.045 RESID 69 (S): CB 62.282 62.282 62.792 -0.510 RESID 69 (S): H 8.161 8.161 8.246 -0.085 RESID 70 (R): N 120.552 120.552 121.353 -0.801 RESID 70 (R): HA 3.744 3.744 3.682 0.062 RESID 70 (R): C 177.654 177.654 178.630 -0.976 RESID 70 (R): CA 59.793 59.793 59.403 0.390 RESID 70 (R): CB 29.974 29.974 29.608 0.366 RESID 70 (R): H 6.945 6.945 8.266 -1.321 RESID 71 (S): N 113.064 113.064 114.385 -1.321 RESID 71 (S): HA 4.275 4.275 4.204 0.071 RESID 71 (S): C 177.491 177.491 176.411 1.080 RESID 71 (S): CA 61.571 61.571 61.552 0.019 RESID 71 (S): CB 62.710 62.710 62.842 -0.132 RESID 71 (S): H 7.721 7.721 8.340 -0.619 RESID 72 (K): N 121.657 121.657 121.879 -0.222 RESID 72 (K): HA 4.170 4.170 4.010 0.160 RESID 72 (K): C 180.429 180.429 179.105 1.324 RESID 72 (K): CA 58.725 58.725 59.408 -0.683 RESID 72 (K): CB 32.131 32.131 32.255 -0.124 RESID 72 (K): H 8.414 8.414 8.005 0.409 RESID 73 (V): N 123.222 123.222 120.204 3.018 RESID 73 (V): HA 3.598 3.598 3.675 -0.077 RESID 73 (V): C 176.929 176.929 177.629 -0.700 RESID 73 (V): CA 66.975 66.975 66.548 0.427 RESID 73 (V): CB 31.704 31.704 31.455 0.249 RESID 73 (V): H 8.421 8.421 8.404 0.017 RESID 74 (D): N 120.101 120.101 120.577 -0.476 RESID 74 (D): HA 4.393 4.393 4.347 0.046 RESID 74 (D): C 180.001 180.001 178.694 1.307 RESID 74 (D): CA 57.324 57.324 58.245 -0.921 RESID 74 (D): CB 39.326 39.326 40.523 -1.197 RESID 74 (D): H 8.674 8.674 8.504 0.171 RESID 75 (E): N 121.349 121.349 121.040 0.309 RESID 75 (E): HA 4.113 4.113 4.022 0.091 RESID 75 (E): C 178.732 178.732 178.711 0.021 RESID 75 (E): CA 59.083 59.083 59.290 -0.207 RESID 75 (E): CB 29.975 29.975 29.802 0.173 RESID 75 (E): H 8.475 8.475 8.164 0.311 RESID 76 (A): N 124.160 124.160 122.614 1.546 RESID 76 (A): HA 4.281 4.281 4.122 0.159 RESID 76 (A): C 179.906 179.906 179.982 -0.076 RESID 76 (A): CA 55.530 55.530 55.314 0.216 RESID 76 (A): CB 17.424 17.424 18.630 -1.206 RESID 76 (A): H 7.944 7.944 7.976 -0.032 RESID 77 (V): N 117.439 117.439 118.572 -1.133 RESID 77 (V): HA 3.644 3.644 3.612 0.032 RESID 77 (V): C 178.784 178.784 177.984 0.800 RESID 77 (V): CA 66.958 66.958 66.554 0.404 RESID 77 (V): CB 31.807 31.807 31.321 0.486 RESID 77 (V): H 8.204 8.204 8.357 -0.153 RESID 78 (S): N 113.687 113.687 115.191 -1.504 RESID 78 (S): HA 4.266 4.266 4.069 0.197 RESID 78 (S): C 176.762 176.762 176.874 -0.112 RESID 78 (S): CA 61.241 61.241 61.669 -0.428 RESID 78 (S): CB 62.678 62.678 63.048 -0.370 RESID 78 (S): H 7.935 7.935 8.426 -0.491 RESID 79 (K): N 121.029 121.029 120.108 0.921 RESID 79 (K): HA 4.070 4.070 4.076 -0.006 RESID 79 (K): C 178.135 178.135 177.000 1.135 RESID 79 (K): CA 58.723 58.723 57.843 0.880 RESID 79 (K): CB 32.489 32.489 32.509 -0.020 RESID 79 (K): H 7.989 7.989 8.036 -0.047 RESID 80 (F): N 117.437 117.437 117.703 -0.266 RESID 80 (F): HA 4.490 4.490 4.673 -0.183 RESID 80 (F): C 176.236 176.236 176.829 -0.593 RESID 80 (F): CA 59.444 59.444 58.583 0.861 RESID 80 (F): CB 40.032 40.032 40.765 -0.733 RESID 80 (F): H 7.838 7.838 7.718 0.120 RESID 81 (E): N 120.092 120.092 119.688 0.404 RESID 81 (E): HA 4.290 4.290 4.187 0.103 RESID 81 (E): C 175.715 175.715 176.438 -0.723 RESID 81 (E): CA 56.928 56.928 58.677 -1.749 RESID 81 (E): CB 29.997 29.997 30.117 -0.120 RESID 81 (E): H 7.864 7.864 8.365 -0.501 N HA C CA CB H RESID 3 (S): 2.498 0.123 1.213 -0.106 -0.476 -0.361 RESID 4 (E): -0.841 -0.253 1.785 0.717 -1.242 0.967 RESID 5 (R): 2.332 -0.141 0.168 1.059 0.986 0.238 RESID 6 (D): -0.461 0.035 0.488 0.558 0.172 -0.572 RESID 7 (K): 0.477 -0.036 0.339 0.556 0.505 0.510 RESID 8 (A): 0.497 0.300 -0.644 0.289 0.955 0.199 RESID 9 (R): 0.341 -0.254 -0.443 0.763 0.117 0.024 RESID 10 (K): -2.506 0.093 -0.034 0.475 0.633 -0.045 RESID 11 (E): -0.688 -0.011 1.096 0.503 -0.080 0.108 RESID 12 (V): 5.320 0.015 0.148 0.773 0.239 0.721 RESID 13 (E): -3.548 -0.176 0.875 0.405 0.775 0.307 RESID 14 (E): -2.363 -0.012 -0.022 0.012 -0.459 0.430 RESID 15 (Y): 2.058 0.209 -0.414 0.557 -0.172 -0.174 RESID 16 (V): -2.275 -0.152 -0.540 1.245 0.102 -0.186 RESID 17 (K): -0.230 -0.117 1.155 0.765 0.833 -0.016 RESID 18 (K): -0.313 -0.010 0.274 -0.414 -0.206 -0.192 RESID 19 (I): 1.824 -0.070 -5.791 -2.050 -1.986 0.287 RESID 20 (V): 3.567 -0.148 -0.206 0.701 0.958 0.704 RESID 21 (G): -0.638 ----- 1.219 0.142 ----- 0.141 RESID 22 (E): 1.544 0.016 0.121 0.597 0.141 -0.097 RESID 23 (S): -0.243 0.100 0.571 0.336 -0.792 0.345 RESID 24 (Y): 1.742 0.042 2.069 0.714 -0.081 0.626 RESID 25 (A): 3.400 0.038 1.256 0.974 -0.871 0.418 RESID 26 (K): -3.080 0.087 -1.061 0.215 -0.364 -0.494 RESID 27 (S): -1.788 -0.070 1.061 0.187 -1.095 -0.482 RESID 28 (T): 1.236 0.033 ----- -0.131 0.515 -0.626 RESID 29 (K): ----- 0.051 ----- -1.241 0.268 ----- RESID 30 (K): ----- -0.028 ----- 1.220 ----- ----- RESID 31 (R): ----- -0.057 ----- 1.880 1.491 ----- RESID 32 (H): ----- 0.365 -0.682 -1.847 1.025 ----- RESID 33 (T): -4.978 0.050 0.125 -1.040 -0.108 0.035 RESID 34 (I): 2.545 0.144 -0.770 -0.540 1.243 -0.581 RESID 35 (T): 0.974 0.323 -1.171 -2.510 0.422 0.635 RESID 36 (V): -1.067 -0.183 1.057 1.942 0.797 0.043 RESID 37 (A): -1.552 0.180 1.273 -0.149 -0.041 -0.386 RESID 38 (L): 2.794 0.219 -0.587 0.576 -0.968 0.582 RESID 39 (V): -0.296 -0.017 0.538 0.554 0.132 -0.023 RESID 40 (N): 0.258 0.108 0.473 0.263 0.033 -0.111 RESID 41 (E): 2.105 -0.025 0.841 1.783 -1.061 0.234 RESID 42 (L): -0.965 0.192 0.372 -0.681 -0.737 0.453 RESID 43 (N): 1.532 0.117 0.542 0.430 0.109 0.090 RESID 44 (N): 1.307 0.083 1.417 0.551 -1.002 0.299 RESID 45 (I): 3.760 0.356 0.089 -0.332 1.347 0.168 RESID 46 (K): -0.261 -0.157 -0.964 -0.275 -0.868 0.888 RESID 47 (N): -2.101 0.062 0.413 -0.242 -0.451 -0.073 RESID 48 (E): 1.052 -0.032 0.828 0.135 -0.719 0.233 RESID 49 (Y): -1.992 -0.268 -0.094 3.339 -0.584 -0.118 RESID 50 (L): 2.560 0.394 1.472 0.577 -1.383 0.394 RESID 51 (N): 0.001 0.124 0.100 0.037 -0.523 -0.149 RESID 52 (K): -0.518 -0.015 1.236 0.832 1.212 -0.034 RESID 53 (I): -0.198 -0.412 -0.273 3.179 1.287 0.537 RESID 54 (V): -0.783 -0.042 0.287 1.141 -0.754 -0.172 RESID 55 (E): -3.037 -0.085 1.175 1.024 0.803 -0.813 RESID 56 (S): 1.766 0.113 0.133 0.390 0.469 -0.049 RESID 57 (T): -3.721 -0.021 -0.368 -0.426 0.057 -0.032 RESID 58 (S): -1.994 0.285 0.456 0.019 0.814 0.136 RESID 59 (E): 0.309 -0.051 1.221 0.940 0.307 0.817 RESID 60 (S): -0.224 0.072 0.503 0.718 -0.536 0.346 RESID 61 (Q): -0.656 -0.020 0.631 0.210 0.613 -0.645 RESID 62 (L): 0.343 -0.006 -0.980 1.129 0.227 -0.026 RESID 63 (Q): 0.228 0.023 0.789 0.606 -0.822 0.422 RESID 64 (I): 0.284 -0.092 0.505 2.524 1.311 -0.147 RESID 65 (L): -0.667 0.185 0.239 -0.647 1.897 -0.151 RESID 66 (M): 1.376 -0.142 0.255 0.081 1.065 0.883 RESID 67 (M): 0.098 0.033 0.193 -0.293 0.337 -0.151 RESID 68 (E): 2.477 -0.062 -0.474 -0.043 1.547 0.151 RESID 69 (S): -0.948 -0.799 -0.758 1.045 -0.510 -0.085 RESID 70 (R): -0.801 0.062 -0.976 0.390 0.366 -1.321 RESID 71 (S): -1.321 0.071 1.080 0.019 -0.132 -0.619 RESID 72 (K): -0.222 0.160 1.324 -0.683 -0.124 0.409 RESID 73 (V): 3.018 -0.077 -0.700 0.427 0.249 0.017 RESID 74 (D): -0.476 0.046 1.307 -0.921 -1.197 0.171 RESID 75 (E): 0.309 0.091 0.021 -0.207 0.173 0.311 RESID 76 (A): 1.546 0.159 -0.076 0.216 -1.206 -0.032 RESID 77 (V): -1.133 0.032 0.800 0.404 0.486 -0.153 RESID 78 (S): -1.504 0.197 -0.112 -0.428 -0.370 -0.491 RESID 79 (K): 0.921 -0.006 1.135 0.880 -0.020 -0.047 RESID 80 (F): -0.266 -0.183 -0.593 0.861 -0.733 0.120 RESID 81 (E): 0.404 0.103 -0.723 -1.749 -0.120 -0.501 DATA CS_STAT_INFO N RMS: 1.890 ppm Count: 76 Average Difference: -0.080 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 81 Average Difference: -0.022 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 76 Average Difference: -0.233 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 80 Average Difference: -0.330 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.793 ppm Count: 78 Average Difference: -0.052 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 76 Average Difference: -0.050 +/- 0.427 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.566 -0.605 RESID 2 (D): HA 4.440 4.440 4.247 0.193 RESID 2 (D): C 178.594 178.594 177.955 0.639 RESID 2 (D): CA 57.997 57.997 57.273 0.725 RESID 2 (D): CB 40.098 40.098 39.563 0.535 RESID 2 (D): H 8.260 8.260 8.608 -0.348 RESID 3 (S): N 115.401 115.401 113.454 1.947 RESID 3 (S): HA 4.358 4.358 4.084 0.274 RESID 3 (S): C 177.657 177.657 176.649 1.008 RESID 3 (S): CA 60.656 60.656 60.822 -0.166 RESID 3 (S): CB 62.319 62.319 62.895 -0.576 RESID 3 (S): H 8.112 8.112 8.244 -0.132 RESID 4 (E): N 122.287 122.287 123.684 -1.397 RESID 4 (E): HA 4.045 4.045 4.114 -0.069 RESID 4 (E): C 180.035 180.035 178.337 1.698 RESID 4 (E): CA 59.072 59.072 58.794 0.278 RESID 4 (E): CB 28.538 28.538 29.468 -0.930 RESID 4 (E): H 8.472 8.472 8.325 0.147 RESID 5 (R): N 121.026 121.026 117.633 3.393 RESID 5 (R): HA 3.894 3.894 4.094 -0.200 RESID 5 (R): C 178.298 178.298 178.534 -0.236 RESID 5 (R): CA 60.564 60.564 59.075 1.489 RESID 5 (R): CB 30.681 30.681 29.581 1.100 RESID 5 (R): H 8.771 8.771 8.317 0.454 RESID 6 (D): N 119.775 119.775 120.898 -1.123 RESID 6 (D): HA 4.455 4.455 4.466 -0.011 RESID 6 (D): C 178.676 178.676 177.739 0.937 RESID 6 (D): CA 57.956 57.956 57.671 0.285 RESID 6 (D): CB 40.774 40.774 41.285 -0.511 RESID 6 (D): H 7.889 7.889 7.977 -0.088 RESID 7 (K): N 119.937 119.937 119.158 0.779 RESID 7 (K): HA 4.014 4.014 3.951 0.063 RESID 7 (K): C 178.977 178.977 179.144 -0.167 RESID 7 (K): CA 59.793 59.793 59.450 0.343 RESID 7 (K): CB 32.850 32.850 31.968 0.882 RESID 7 (K): H 7.950 7.950 7.916 0.034 RESID 8 (A): N 122.436 122.436 122.525 -0.089 RESID 8 (A): HA 4.478 4.478 4.098 0.380 RESID 8 (A): C 178.764 178.764 179.295 -0.531 RESID 8 (A): CA 55.168 55.168 55.020 0.148 RESID 8 (A): CB 19.502 19.502 18.594 0.908 RESID 8 (A): H 7.976 7.976 8.573 -0.597 RESID 9 (R): N 118.059 118.059 116.823 1.236 RESID 9 (R): HA 3.801 3.801 4.059 -0.258 RESID 9 (R): C 177.874 177.874 178.531 -0.657 RESID 9 (R): CA 59.794 59.794 58.767 1.028 RESID 9 (R): CB 29.989 29.989 29.916 0.073 RESID 9 (R): H 8.489 8.489 7.783 0.706 RESID 10 (K): N 118.064 118.064 119.417 -1.353 RESID 10 (K): HA 4.138 4.138 4.114 0.024 RESID 10 (K): C 178.619 178.619 178.913 -0.294 RESID 10 (K): CA 59.421 59.421 58.697 0.724 RESID 10 (K): CB 32.467 32.467 31.780 0.687 RESID 10 (K): H 7.833 7.833 8.413 -0.580 RESID 11 (E): N 118.845 118.845 119.866 -1.021 RESID 11 (E): HA 4.107 4.107 4.102 0.005 RESID 11 (E): C 180.137 180.137 178.881 1.256 RESID 11 (E): CA 59.803 59.803 59.409 0.394 RESID 11 (E): CB 29.248 29.248 29.216 0.032 RESID 11 (E): H 7.991 7.991 8.030 -0.039 RESID 12 (V): N 120.562 120.562 115.377 5.185 RESID 12 (V): HA 3.851 3.851 3.876 -0.025 RESID 12 (V): C 178.182 178.182 177.794 0.388 RESID 12 (V): CA 66.625 66.625 65.828 0.797 RESID 12 (V): CB 31.784 31.784 31.356 0.428 RESID 12 (V): H 8.173 8.173 7.451 0.722 RESID 13 (E): N 117.912 117.912 121.906 -3.994 RESID 13 (E): HA 3.841 3.841 3.965 -0.124 RESID 13 (E): C 179.959 179.959 178.963 0.996 RESID 13 (E): CA 60.498 60.498 60.207 0.291 RESID 13 (E): CB 30.014 30.014 29.358 0.656 RESID 13 (E): H 8.624 8.624 7.735 0.889 RESID 14 (E): N 117.909 117.909 120.441 -2.532 RESID 14 (E): HA 4.025 4.025 4.012 0.013 RESID 14 (E): C 179.020 179.020 178.972 0.048 RESID 14 (E): CA 59.442 59.442 59.478 -0.036 RESID 14 (E): CB 29.257 29.257 29.650 -0.393 RESID 14 (E): H 8.904 8.904 8.536 0.368 RESID 15 (Y): N 122.592 122.592 120.613 1.979 RESID 15 (Y): HA 4.359 4.359 4.181 0.178 RESID 15 (Y): C 177.581 177.581 177.672 -0.091 RESID 15 (Y): CA 62.430 62.430 61.324 1.106 RESID 15 (Y): CB 38.541 38.541 38.579 -0.038 RESID 15 (Y): H 8.170 8.170 8.315 -0.145 RESID 16 (V): N 116.497 116.497 119.162 -2.665 RESID 16 (V): HA 3.386 3.386 3.383 0.003 RESID 16 (V): C 177.221 177.221 178.115 -0.894 RESID 16 (V): CA 68.053 68.053 67.028 1.025 RESID 16 (V): CB 31.427 31.427 31.184 0.243 RESID 16 (V): H 7.953 7.953 7.927 0.026 RESID 17 (K): N 118.530 118.530 119.246 -0.716 RESID 17 (K): HA 3.922 3.922 3.945 -0.023 RESID 17 (K): C 179.742 179.742 178.800 0.942 RESID 17 (K): CA 60.145 60.145 59.976 0.169 RESID 17 (K): CB 32.827 32.827 32.097 0.730 RESID 17 (K): H 8.274 8.274 8.195 0.079 RESID 18 (K): N 121.031 121.031 120.825 0.206 RESID 18 (K): HA 4.018 4.018 4.011 0.007 RESID 18 (K): C 178.962 178.962 178.835 0.127 RESID 18 (K): CA 59.085 59.085 59.484 -0.399 RESID 18 (K): CB 32.132 32.132 32.424 -0.292 RESID 18 (K): H 7.946 7.946 8.020 -0.074 RESID 19 (I): N 120.718 120.718 119.344 1.374 RESID 19 (I): HA 3.727 3.727 3.780 -0.053 RESID 19 (I): C 172.120 172.120 178.526 -6.406 RESID 19 (I): CA 62.128 62.128 63.637 -1.509 RESID 19 (I): CB 35.988 35.988 37.013 -1.025 RESID 19 (I): H 7.796 7.796 7.948 -0.152 RESID 20 (V): N 124.792 124.792 120.928 3.864 RESID 20 (V): HA 3.312 3.312 3.422 -0.110 RESID 20 (V): C 177.873 177.873 178.180 -0.307 RESID 20 (V): CA 67.738 67.738 66.958 0.780 RESID 20 (V): CB 31.772 31.772 31.371 0.401 RESID 20 (V): H 9.190 9.190 8.634 0.556 RESID 21 (G): N 106.034 106.034 106.702 -0.668 RESID 21 (G): C 177.470 177.470 176.014 1.456 RESID 21 (G): CA 47.226 47.226 47.147 0.079 RESID 21 (G): H 8.117 8.117 7.744 0.373 RESID 22 (E): N 122.282 122.282 121.514 0.768 RESID 22 (E): HA 4.104 4.104 4.011 0.093 RESID 22 (E): C 178.827 178.827 178.718 0.109 RESID 22 (E): CA 59.016 59.016 59.189 -0.173 RESID 22 (E): CB 29.619 29.619 29.510 0.109 RESID 22 (E): H 8.197 8.197 8.279 -0.082 RESID 23 (S): N 116.812 116.812 115.575 1.237 RESID 23 (S): HA 4.201 4.201 4.119 0.082 RESID 23 (S): C 177.084 177.084 176.614 0.470 RESID 23 (S): CA 61.998 61.998 61.095 0.903 RESID 23 (S): CB 62.105 62.105 62.836 -0.731 RESID 23 (S): H 8.285 8.285 8.406 -0.121 RESID 24 (Y): N 120.879 120.879 121.464 -0.585 RESID 24 (Y): HA 4.396 4.396 4.551 -0.155 RESID 24 (Y): C 178.846 178.846 178.540 0.306 RESID 24 (Y): CA 61.189 61.189 60.808 0.381 RESID 24 (Y): CB 37.866 37.866 38.245 -0.379 RESID 24 (Y): H 8.254 8.254 7.629 0.625 RESID 25 (A): N 122.124 122.124 121.783 0.341 RESID 25 (A): HA 4.251 4.251 4.117 0.134 RESID 25 (A): C 178.999 178.999 178.510 0.489 RESID 25 (A): CA 54.608 54.608 54.693 -0.085 RESID 25 (A): CB 18.108 18.108 18.620 -0.512 RESID 25 (A): H 8.018 8.018 8.024 -0.006 RESID 26 (K): N 115.251 115.251 117.221 -1.970 RESID 26 (K): HA 4.459 4.459 4.227 0.232 RESID 26 (K): C 176.598 176.598 177.110 -0.512 RESID 26 (K): CA 56.209 56.209 57.288 -1.079 RESID 26 (K): CB 33.191 33.191 32.823 0.368 RESID 26 (K): H 7.533 7.533 8.050 -0.517 RESID 27 (S): N 115.400 115.400 115.927 -0.527 RESID 27 (S): HA 4.332 4.332 4.503 -0.171 RESID 27 (S): C 174.768 174.768 173.812 0.956 RESID 27 (S): CA 58.808 58.808 57.770 1.038 RESID 27 (S): CB 63.397 63.397 64.862 -1.464 RESID 27 (S): H 7.570 7.570 7.627 -0.057 RESID 28 (T): N 114.468 114.468 113.397 1.071 RESID 28 (T): HA 4.649 4.649 4.563 0.086 RESID 28 (T): CA 60.242 60.242 61.309 -1.067 RESID 28 (T): CB 71.544 71.544 72.070 -0.526 RESID 28 (T): H 7.725 7.725 8.066 -0.341 RESID 29 (K): HA 4.300 4.300 3.098 1.202 RESID 29 (K): CA 57.974 57.974 59.499 -1.525 RESID 29 (K): CB 32.820 32.820 32.295 0.525 RESID 30 (K): HA 4.154 4.154 4.073 0.081 RESID 30 (K): CA 58.725 58.725 57.976 0.749 RESID 31 (R): HA 4.533 4.533 4.507 0.026 RESID 31 (R): CA 56.137 56.137 55.367 0.770 RESID 31 (R): CB 31.003 31.003 30.589 0.414 RESID 32 (H): HA 4.570 4.570 4.296 0.274 RESID 32 (H): C 176.136 176.136 177.036 -0.900 RESID 32 (H): CA 58.689 58.689 60.004 -1.315 RESID 32 (H): CB 30.731 30.731 29.803 0.928 RESID 33 (T): N 111.162 111.162 115.825 -4.663 RESID 33 (T): HA 3.976 3.976 4.037 -0.061 RESID 33 (T): C 176.807 176.807 176.686 0.121 RESID 33 (T): CA 65.194 65.194 66.496 -1.302 RESID 33 (T): CB 68.428 68.428 68.278 0.150 RESID 33 (T): H 8.355 8.355 8.432 -0.077 RESID 34 (I): N 123.220 123.220 120.405 2.815 RESID 34 (I): HA 4.047 4.047 3.890 0.157 RESID 34 (I): C 176.944 176.944 177.656 -0.712 RESID 34 (I): CA 63.746 63.746 64.424 -0.679 RESID 34 (I): CB 37.905 37.905 36.611 1.294 RESID 34 (I): H 7.824 7.824 8.035 -0.211 RESID 35 (T): N 118.694 118.694 117.884 0.810 RESID 35 (T): HA 4.103 4.103 3.894 0.209 RESID 35 (T): C 175.385 175.385 176.854 -1.469 RESID 35 (T): CA 63.339 63.339 66.686 -3.347 RESID 35 (T): CB 68.428 68.428 68.649 -0.221 RESID 35 (T): H 8.053 8.053 7.952 0.101 RESID 36 (V): N 120.252 120.252 121.234 -0.982 RESID 36 (V): HA 3.494 3.494 3.540 -0.046 RESID 36 (V): C 177.667 177.667 177.512 0.155 RESID 36 (V): CA 66.312 66.312 66.923 -0.611 RESID 36 (V): CB 31.787 31.787 31.167 0.620 RESID 36 (V): H 8.148 8.148 8.373 -0.225 RESID 37 (A): N 121.815 121.815 122.671 -0.856 RESID 37 (A): HA 4.168 4.168 4.091 0.077 RESID 37 (A): C 180.404 180.404 179.330 1.074 RESID 37 (A): CA 55.062 55.062 55.251 -0.189 RESID 37 (A): CB 18.114 18.114 18.438 -0.324 RESID 37 (A): H 7.526 7.526 8.058 -0.532 RESID 38 (L): N 122.124 122.124 119.618 2.506 RESID 38 (L): HA 3.574 3.574 3.189 0.385 RESID 38 (L): C 177.815 177.815 178.458 -0.643 RESID 38 (L): CA 57.671 57.671 57.052 0.619 RESID 38 (L): CB 40.383 40.383 41.294 -0.911 RESID 38 (L): H 7.987 7.987 7.749 0.238 RESID 39 (V): N 119.627 119.627 119.259 0.368 RESID 39 (V): HA 3.295 3.295 3.397 -0.102 RESID 39 (V): C 178.084 178.084 177.834 0.250 RESID 39 (V): CA 67.710 67.710 66.783 0.927 RESID 39 (V): CB 31.393 31.393 30.519 0.874 RESID 39 (V): H 8.410 8.410 8.552 -0.142 RESID 40 (N): N 117.904 117.904 118.369 -0.465 RESID 40 (N): HA 4.528 4.528 4.360 0.168 RESID 40 (N): C 177.814 177.814 177.654 0.160 RESID 40 (N): CA 56.214 56.214 56.850 -0.636 RESID 40 (N): CB 37.990 37.990 38.387 -0.397 RESID 40 (N): H 8.211 8.211 7.999 0.212 RESID 41 (E): N 122.117 122.117 121.417 0.700 RESID 41 (E): HA 4.330 4.330 4.061 0.269 RESID 41 (E): C 179.186 179.186 178.795 0.391 RESID 41 (E): CA 59.444 59.444 59.316 0.129 RESID 41 (E): CB 28.935 28.935 29.614 -0.679 RESID 41 (E): H 7.895 7.895 7.736 0.159 RESID 42 (L): N 118.997 118.997 119.384 -0.387 RESID 42 (L): HA 4.036 4.036 3.757 0.279 RESID 42 (L): C 179.072 179.072 178.823 0.249 RESID 42 (L): CA 58.028 58.028 58.528 -0.499 RESID 42 (L): CB 41.053 41.053 41.624 -0.571 RESID 42 (L): H 8.915 8.915 8.552 0.363 RESID 43 (N): N 117.439 117.439 116.535 0.904 RESID 43 (N): HA 4.560 4.560 4.456 0.104 RESID 43 (N): C 177.692 177.692 177.662 0.030 RESID 43 (N): CA 56.224 56.224 56.371 -0.147 RESID 43 (N): CB 38.241 38.241 38.147 0.094 RESID 43 (N): H 8.436 8.436 8.397 0.039 RESID 44 (N): N 121.188 121.188 120.193 0.995 RESID 44 (N): HA 4.647 4.647 4.699 -0.052 RESID 44 (N): C 178.704 178.704 177.419 1.285 RESID 44 (N): CA 56.233 56.233 55.304 0.929 RESID 44 (N): CB 37.466 37.466 38.623 -1.157 RESID 44 (N): H 8.079 8.079 7.753 0.326 RESID 45 (I): N 124.315 124.315 121.712 2.603 RESID 45 (I): HA 3.985 3.985 3.678 0.307 RESID 45 (I): C 177.925 177.925 177.559 0.366 RESID 45 (I): CA 65.578 65.578 65.876 -0.298 RESID 45 (I): CB 38.903 38.903 37.653 1.250 RESID 45 (I): H 8.533 8.533 8.680 -0.147 RESID 46 (K): N 119.624 119.624 119.856 -0.232 RESID 46 (K): HA 3.743 3.743 3.818 -0.075 RESID 46 (K): C 177.699 177.699 178.635 -0.936 RESID 46 (K): CA 60.161 60.161 60.649 -0.488 RESID 46 (K): CB 31.420 31.420 32.293 -0.873 RESID 46 (K): H 8.660 8.660 8.496 0.164 RESID 47 (N): N 116.034 116.034 117.483 -1.449 RESID 47 (N): HA 4.468 4.468 4.429 0.039 RESID 47 (N): C 177.768 177.768 177.495 0.273 RESID 47 (N): CA 56.538 56.538 56.504 0.034 RESID 47 (N): CB 37.882 37.882 38.371 -0.489 RESID 47 (N): H 8.344 8.344 8.141 0.203 RESID 48 (E): N 121.665 121.665 120.420 1.245 RESID 48 (E): HA 4.044 4.044 4.009 0.035 RESID 48 (E): C 179.915 179.915 179.116 0.799 RESID 48 (E): CA 59.444 59.444 59.516 -0.072 RESID 48 (E): CB 29.230 29.230 29.719 -0.489 RESID 48 (E): H 8.301 8.301 8.413 -0.112 RESID 49 (Y): N 117.600 117.600 119.216 -1.616 RESID 49 (Y): HA 3.992 3.992 4.339 -0.347 RESID 49 (Y): C 178.275 178.275 178.073 0.202 RESID 49 (Y): CA 64.508 64.508 61.698 2.810 RESID 49 (Y): CB 37.881 37.881 38.538 -0.657 RESID 49 (Y): H 8.581 8.581 8.565 0.016 RESID 50 (L): N 122.126 122.126 120.822 1.304 RESID 50 (L): HA 4.181 4.181 3.799 0.382 RESID 50 (L): C 180.089 180.089 178.864 1.225 RESID 50 (L): CA 59.061 59.061 58.675 0.386 RESID 50 (L): CB 40.096 40.096 41.575 -1.479 RESID 50 (L): H 9.207 9.207 8.829 0.378 RESID 51 (N): N 117.124 117.124 117.358 -0.234 RESID 51 (N): HA 4.535 4.535 4.393 0.142 RESID 51 (N): C 177.522 177.522 177.292 0.230 RESID 51 (N): CA 56.240 56.240 56.389 -0.149 RESID 51 (N): CB 37.898 37.898 38.379 -0.481 RESID 51 (N): H 7.634 7.634 8.206 -0.572 RESID 52 (K): N 119.154 119.154 118.974 0.180 RESID 52 (K): HA 4.037 4.037 3.939 0.098 RESID 52 (K): C 179.905 179.905 178.225 1.680 RESID 52 (K): CA 59.803 59.803 59.200 0.603 RESID 52 (K): CB 33.215 33.215 32.257 0.958 RESID 52 (K): H 7.663 7.663 7.879 -0.216 RESID 53 (I): N 121.662 121.662 117.953 3.709 RESID 53 (I): HA 3.532 3.532 3.885 -0.353 RESID 53 (I): C 178.489 178.489 178.522 -0.033 RESID 53 (I): CA 65.906 65.906 64.513 1.393 RESID 53 (I): CB 38.249 38.249 38.578 -0.329 RESID 53 (I): H 8.493 8.493 8.102 0.391 RESID 54 (V): N 119.477 119.477 120.039 -0.562 RESID 54 (V): HA 3.647 3.647 3.681 -0.034 RESID 54 (V): C 176.683 176.683 177.217 -0.534 RESID 54 (V): CA 66.643 66.643 65.563 1.080 RESID 54 (V): CB 31.448 31.448 31.909 -0.461 RESID 54 (V): H 7.598 7.598 7.952 -0.354 RESID 55 (E): N 114.467 114.467 118.272 -3.805 RESID 55 (E): HA 4.281 4.281 4.271 0.010 RESID 55 (E): C 176.914 176.914 176.307 0.607 RESID 55 (E): CA 56.195 56.195 56.724 -0.529 RESID 55 (E): CB 30.354 30.354 29.893 0.461 RESID 55 (E): H 7.064 7.064 8.126 -1.062 RESID 56 (S): N 116.806 116.806 113.026 3.780 RESID 56 (S): HA 4.435 4.435 4.471 -0.036 RESID 56 (S): C 175.566 175.566 174.121 1.445 RESID 56 (S): CA 60.163 60.163 58.670 1.492 RESID 56 (S): CB 64.439 64.439 64.103 0.336 RESID 56 (S): H 7.504 7.504 7.415 0.089 RESID 57 (T): N 111.347 111.347 114.076 -2.729 RESID 57 (T): HA 4.539 4.539 4.368 0.171 RESID 57 (T): C 174.424 174.424 174.345 0.079 RESID 57 (T): CA 61.518 61.518 62.472 -0.954 RESID 57 (T): CB 70.377 70.377 70.189 0.188 RESID 57 (T): H 9.083 9.083 8.515 0.568 RESID 58 (S): N 115.415 115.415 119.976 -4.561 RESID 58 (S): HA 5.059 5.059 4.500 0.559 RESID 58 (S): C 174.278 174.278 174.316 -0.038 RESID 58 (S): CA 56.928 56.928 58.739 -1.811 RESID 58 (S): CB 66.570 66.570 63.834 2.736 RESID 58 (S): H 7.689 7.689 8.326 -0.637 RESID 59 (E): N 124.305 124.305 127.308 -3.003 RESID 59 (E): HA 3.990 3.990 4.253 -0.263 RESID 59 (E): C 179.113 179.113 175.886 3.227 RESID 59 (E): CA 60.159 60.159 57.592 2.567 RESID 59 (E): CB 29.616 29.616 28.381 1.235 RESID 59 (E): H 9.719 9.719 9.127 0.592 RESID 60 (S): N 115.406 115.406 114.879 0.527 RESID 60 (S): HA 4.249 4.249 4.517 -0.268 RESID 60 (S): C 177.307 177.307 175.520 1.787 RESID 60 (S): CA 61.259 61.259 59.660 1.599 RESID 60 (S): CB 61.960 61.960 63.927 -1.967 RESID 60 (S): H 8.614 8.614 7.944 0.670 RESID 61 (Q): N 121.656 121.656 122.742 -1.086 RESID 61 (Q): HA 4.107 4.107 4.146 -0.039 RESID 61 (Q): C 178.777 178.777 178.021 0.756 RESID 61 (Q): CA 58.743 58.743 58.935 -0.192 RESID 61 (Q): CB 28.900 28.900 28.509 0.391 RESID 61 (Q): H 7.669 7.669 8.428 -0.759 RESID 62 (L): N 118.689 118.689 118.460 0.229 RESID 62 (L): HA 4.035 4.035 3.916 0.119 RESID 62 (L): C 178.363 178.363 178.638 -0.275 RESID 62 (L): CA 58.725 58.725 57.811 0.914 RESID 62 (L): CB 41.836 41.836 41.660 0.175 RESID 62 (L): H 7.736 7.736 8.430 -0.694 RESID 63 (Q): N 117.441 117.441 116.629 0.812 RESID 63 (Q): HA 4.078 4.078 4.164 -0.086 RESID 63 (Q): C 179.312 179.312 178.825 0.487 RESID 63 (Q): CA 59.062 59.062 57.659 1.403 RESID 63 (Q): CB 27.819 27.819 28.535 -0.716 RESID 63 (Q): H 7.943 7.943 7.554 0.389 RESID 64 (I): N 120.406 120.406 121.336 -0.930 RESID 64 (I): HA 3.809 3.809 3.836 -0.027 RESID 64 (I): C 178.734 178.734 177.918 0.816 RESID 64 (I): CA 64.722 64.722 62.560 2.162 RESID 64 (I): CB 37.971 37.971 36.555 1.416 RESID 64 (I): H 7.544 7.544 7.949 -0.405 RESID 65 (L): N 120.247 120.247 120.371 -0.124 RESID 65 (L): HA 4.212 4.212 3.991 0.221 RESID 65 (L): C 179.685 179.685 178.911 0.774 RESID 65 (L): CA 58.004 58.004 58.301 -0.297 RESID 65 (L): CB 42.553 42.553 41.335 1.218 RESID 65 (L): H 8.361 8.361 8.593 -0.232 RESID 66 (M): N 118.685 118.685 118.089 0.596 RESID 66 (M): HA 3.918 3.918 4.044 -0.126 RESID 66 (M): C 178.906 178.906 178.407 0.499 RESID 66 (M): CA 59.467 59.467 59.645 -0.178 RESID 66 (M): CB 33.519 33.519 32.340 1.179 RESID 66 (M): H 8.458 8.458 7.560 0.898 RESID 67 (M): N 118.685 118.685 118.395 0.290 RESID 67 (M): HA 4.098 4.098 4.133 -0.035 RESID 67 (M): C 178.781 178.781 178.591 0.190 RESID 67 (M): CA 58.379 58.379 58.494 -0.115 RESID 67 (M): CB 32.031 32.031 31.435 0.596 RESID 67 (M): H 7.559 7.559 7.656 -0.097 RESID 68 (E): N 122.128 122.128 120.119 2.009 RESID 68 (E): HA 3.990 3.990 4.025 -0.035 RESID 68 (E): C 178.803 178.803 179.156 -0.353 RESID 68 (E): CA 59.459 59.459 59.751 -0.292 RESID 68 (E): CB 30.706 30.706 29.212 1.494 RESID 68 (E): H 8.895 8.895 8.756 0.139 RESID 69 (S): N 114.769 114.769 116.160 -1.391 RESID 69 (S): HA 2.872 2.872 3.629 -0.757 RESID 69 (S): C 175.801 175.801 176.594 -0.793 RESID 69 (S): CA 62.000 62.000 61.782 0.217 RESID 69 (S): CB 62.282 62.282 62.597 -0.315 RESID 69 (S): H 8.161 8.161 8.066 0.095 RESID 70 (R): N 120.552 120.552 121.242 -0.690 RESID 70 (R): HA 3.744 3.744 3.922 -0.178 RESID 70 (R): C 177.654 177.654 178.477 -0.823 RESID 70 (R): CA 59.793 59.793 59.339 0.454 RESID 70 (R): CB 29.974 29.974 29.614 0.360 RESID 70 (R): H 6.945 6.945 8.485 -1.540 RESID 71 (S): N 113.064 113.064 113.983 -0.919 RESID 71 (S): HA 4.275 4.275 4.218 0.057 RESID 71 (S): C 177.491 177.491 176.385 1.106 RESID 71 (S): CA 61.571 61.571 61.361 0.209 RESID 71 (S): CB 62.710 62.710 62.779 -0.069 RESID 71 (S): H 7.721 7.721 8.042 -0.321 RESID 72 (K): N 121.657 121.657 122.252 -0.595 RESID 72 (K): HA 4.170 4.170 4.125 0.045 RESID 72 (K): C 180.429 180.429 179.065 1.364 RESID 72 (K): CA 58.725 58.725 59.237 -0.512 RESID 72 (K): CB 32.131 32.131 32.395 -0.264 RESID 72 (K): H 8.414 8.414 7.904 0.510 RESID 73 (V): N 123.222 123.222 121.477 1.745 RESID 73 (V): HA 3.598 3.598 3.615 -0.017 RESID 73 (V): C 176.929 176.929 177.581 -0.652 RESID 73 (V): CA 66.975 66.975 66.833 0.142 RESID 73 (V): CB 31.704 31.704 31.329 0.375 RESID 73 (V): H 8.421 8.421 8.528 -0.107 RESID 74 (D): N 120.101 120.101 120.138 -0.037 RESID 74 (D): HA 4.393 4.393 4.420 -0.027 RESID 74 (D): C 180.001 180.001 178.507 1.494 RESID 74 (D): CA 57.324 57.324 58.017 -0.693 RESID 74 (D): CB 39.326 39.326 40.412 -1.086 RESID 74 (D): H 8.674 8.674 8.441 0.233 RESID 75 (E): N 121.349 121.349 120.354 0.995 RESID 75 (E): HA 4.113 4.113 4.026 0.087 RESID 75 (E): C 178.732 178.732 178.570 0.162 RESID 75 (E): CA 59.083 59.083 59.445 -0.362 RESID 75 (E): CB 29.975 29.975 29.790 0.185 RESID 75 (E): H 8.475 8.475 8.396 0.079 RESID 76 (A): N 124.160 124.160 122.838 1.322 RESID 76 (A): HA 4.281 4.281 4.170 0.111 RESID 76 (A): C 179.906 179.906 180.014 -0.108 RESID 76 (A): CA 55.530 55.530 55.131 0.399 RESID 76 (A): CB 17.424 17.424 18.497 -1.073 RESID 76 (A): H 7.944 7.944 7.913 0.031 RESID 77 (V): N 117.439 117.439 118.858 -1.419 RESID 77 (V): HA 3.644 3.644 3.611 0.033 RESID 77 (V): C 178.784 178.784 178.172 0.612 RESID 77 (V): CA 66.958 66.958 66.903 0.055 RESID 77 (V): CB 31.807 31.807 31.297 0.510 RESID 77 (V): H 8.204 8.204 8.372 -0.168 RESID 78 (S): N 113.687 113.687 113.450 0.237 RESID 78 (S): HA 4.266 4.266 4.319 -0.053 RESID 78 (S): C 176.762 176.762 175.874 0.888 RESID 78 (S): CA 61.241 61.241 60.942 0.299 RESID 78 (S): CB 62.678 62.678 62.991 -0.313 RESID 78 (S): H 7.935 7.935 8.326 -0.391 RESID 79 (K): N 121.029 121.029 120.221 0.808 RESID 79 (K): HA 4.070 4.070 4.185 -0.115 RESID 79 (K): C 178.135 178.135 177.742 0.393 RESID 79 (K): CA 58.723 58.723 58.533 0.190 RESID 79 (K): CB 32.489 32.489 32.869 -0.380 RESID 79 (K): H 7.989 7.989 8.054 -0.065 RESID 80 (F): N 117.437 117.437 116.362 1.075 RESID 80 (F): HA 4.490 4.490 4.407 0.083 RESID 80 (F): C 176.236 176.236 176.661 -0.425 RESID 80 (F): CA 59.444 59.444 60.353 -0.909 RESID 80 (F): CB 40.032 40.032 40.651 -0.619 RESID 80 (F): H 7.838 7.838 7.748 0.090 RESID 81 (E): N 120.092 120.092 118.065 2.027 RESID 81 (E): HA 4.290 4.290 4.257 0.033 RESID 81 (E): C 175.715 175.715 176.052 -0.337 RESID 81 (E): CA 56.928 56.928 56.937 -0.009 RESID 81 (E): CB 29.997 29.997 29.943 0.054 RESID 81 (E): H 7.864 7.864 8.432 -0.568 N HA C CA CB H RESID 3 (S): 1.947 0.274 1.008 -0.166 -0.576 -0.132 RESID 4 (E): -1.397 -0.069 1.698 0.278 -0.930 0.147 RESID 5 (R): 3.393 -0.200 -0.236 1.489 1.100 0.454 RESID 6 (D): -1.123 -0.011 0.937 0.285 -0.511 -0.088 RESID 7 (K): 0.779 0.063 -0.167 0.343 0.882 0.034 RESID 8 (A): -0.089 0.380 -0.531 0.148 0.908 -0.597 RESID 9 (R): 1.236 -0.258 -0.657 1.028 0.073 0.706 RESID 10 (K): -1.353 0.024 -0.294 0.724 0.687 -0.580 RESID 11 (E): -1.021 0.005 1.256 0.394 0.032 -0.039 RESID 12 (V): 5.185 -0.025 0.388 0.797 0.428 0.722 RESID 13 (E): -3.994 -0.124 0.996 0.291 0.656 0.889 RESID 14 (E): -2.532 0.013 0.048 -0.036 -0.393 0.368 RESID 15 (Y): 1.979 0.178 -0.091 1.106 -0.038 -0.145 RESID 16 (V): -2.665 0.003 -0.894 1.025 0.243 0.026 RESID 17 (K): -0.716 -0.023 0.942 0.169 0.730 0.079 RESID 18 (K): 0.206 0.007 0.127 -0.399 -0.292 -0.074 RESID 19 (I): 1.374 -0.053 -6.406 -1.509 -1.025 -0.152 RESID 20 (V): 3.864 -0.110 -0.307 0.780 0.401 0.556 RESID 21 (G): -0.668 ----- 1.456 0.079 ----- 0.373 RESID 22 (E): 0.768 0.093 0.109 -0.173 0.109 -0.082 RESID 23 (S): 1.237 0.082 0.470 0.903 -0.731 -0.121 RESID 24 (Y): -0.585 -0.155 0.306 0.381 -0.379 0.625 RESID 25 (A): 0.341 0.134 0.489 -0.085 -0.512 -0.006 RESID 26 (K): -1.970 0.232 -0.512 -1.079 0.368 -0.517 RESID 27 (S): -0.527 -0.171 0.956 1.038 -1.464 -0.057 RESID 28 (T): 1.071 0.086 ----- -1.067 -0.526 -0.341 RESID 29 (K): ----- 1.202 ----- -1.525 0.525 ----- RESID 30 (K): ----- 0.081 ----- 0.749 ----- ----- RESID 31 (R): ----- 0.026 ----- 0.770 0.414 ----- RESID 32 (H): ----- 0.274 -0.900 -1.315 0.928 ----- RESID 33 (T): -4.663 -0.061 0.121 -1.302 0.150 -0.077 RESID 34 (I): 2.815 0.157 -0.712 -0.679 1.294 -0.211 RESID 35 (T): 0.810 0.209 -1.469 -3.347 -0.221 0.101 RESID 36 (V): -0.982 -0.046 0.155 -0.611 0.620 -0.225 RESID 37 (A): -0.856 0.077 1.074 -0.189 -0.324 -0.532 RESID 38 (L): 2.506 0.385 -0.643 0.619 -0.911 0.238 RESID 39 (V): 0.368 -0.102 0.250 0.927 0.874 -0.142 RESID 40 (N): -0.465 0.168 0.160 -0.636 -0.397 0.212 RESID 41 (E): 0.700 0.269 0.391 0.129 -0.679 0.159 RESID 42 (L): -0.387 0.279 0.249 -0.499 -0.571 0.363 RESID 43 (N): 0.904 0.104 0.030 -0.147 0.094 0.039 RESID 44 (N): 0.995 -0.052 1.285 0.929 -1.157 0.326 RESID 45 (I): 2.603 0.307 0.366 -0.298 1.250 -0.147 RESID 46 (K): -0.232 -0.075 -0.936 -0.488 -0.873 0.164 RESID 47 (N): -1.449 0.039 0.273 0.034 -0.489 0.203 RESID 48 (E): 1.245 0.035 0.799 -0.072 -0.489 -0.112 RESID 49 (Y): -1.616 -0.347 0.202 2.810 -0.657 0.016 RESID 50 (L): 1.304 0.382 1.225 0.386 -1.479 0.378 RESID 51 (N): -0.234 0.142 0.230 -0.149 -0.481 -0.572 RESID 52 (K): 0.180 0.098 1.680 0.603 0.958 -0.216 RESID 53 (I): 3.709 -0.353 -0.033 1.393 -0.329 0.391 RESID 54 (V): -0.562 -0.034 -0.534 1.080 -0.461 -0.354 RESID 55 (E): -3.805 0.010 0.607 -0.529 0.461 -1.062 RESID 56 (S): 3.780 -0.036 1.445 1.492 0.336 0.089 RESID 57 (T): -2.729 0.171 0.079 -0.954 0.188 0.568 RESID 58 (S): -4.561 0.559 -0.038 -1.811 2.736 -0.637 RESID 59 (E): -3.003 -0.263 3.227 2.567 1.235 0.592 RESID 60 (S): 0.527 -0.268 1.787 1.599 -1.967 0.670 RESID 61 (Q): -1.086 -0.039 0.756 -0.192 0.391 -0.759 RESID 62 (L): 0.229 0.119 -0.275 0.914 0.175 -0.694 RESID 63 (Q): 0.812 -0.086 0.487 1.403 -0.716 0.389 RESID 64 (I): -0.930 -0.027 0.816 2.162 1.416 -0.405 RESID 65 (L): -0.124 0.221 0.774 -0.297 1.218 -0.232 RESID 66 (M): 0.596 -0.126 0.499 -0.178 1.179 0.898 RESID 67 (M): 0.290 -0.035 0.190 -0.115 0.596 -0.097 RESID 68 (E): 2.009 -0.035 -0.353 -0.292 1.494 0.139 RESID 69 (S): -1.391 -0.757 -0.793 0.217 -0.315 0.095 RESID 70 (R): -0.690 -0.178 -0.823 0.454 0.360 -1.540 RESID 71 (S): -0.919 0.057 1.106 0.209 -0.069 -0.321 RESID 72 (K): -0.595 0.045 1.364 -0.512 -0.264 0.510 RESID 73 (V): 1.745 -0.017 -0.652 0.142 0.375 -0.107 RESID 74 (D): -0.037 -0.027 1.494 -0.693 -1.086 0.233 RESID 75 (E): 0.995 0.087 0.162 -0.362 0.185 0.079 RESID 76 (A): 1.322 0.111 -0.108 0.399 -1.073 0.031 RESID 77 (V): -1.419 0.033 0.612 0.055 0.510 -0.168 RESID 78 (S): 0.237 -0.053 0.888 0.299 -0.313 -0.391 RESID 79 (K): 0.808 -0.115 0.393 0.190 -0.380 -0.065 RESID 80 (F): 1.075 0.083 -0.425 -0.909 -0.619 0.090 RESID 81 (E): 2.027 0.033 -0.337 -0.009 0.054 -0.568 DATA CS_STAT_INFO N RMS: 1.888 ppm Count: 76 Average Difference: -0.079 +/- 1.899 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 81 Average Difference: -0.046 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 76 Average Difference: -0.235 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 80 Average Difference: -0.149 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 78 Average Difference: -0.044 +/- 0.810 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 76 Average Difference: 0.013 +/- 0.436 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 122.095 -2.134 RESID 2 (D): HA 4.440 4.440 4.360 0.080 RESID 2 (D): C 178.594 178.594 177.692 0.902 RESID 2 (D): CA 57.997 57.997 57.005 0.992 RESID 2 (D): CB 40.098 40.098 40.533 -0.435 RESID 2 (D): H 8.260 8.260 8.906 -0.646 RESID 3 (S): N 115.401 115.401 114.114 1.287 RESID 3 (S): HA 4.358 4.358 4.139 0.219 RESID 3 (S): C 177.657 177.657 176.484 1.173 RESID 3 (S): CA 60.656 60.656 61.177 -0.521 RESID 3 (S): CB 62.319 62.319 62.958 -0.639 RESID 3 (S): H 8.112 8.112 8.431 -0.319 RESID 4 (E): N 122.287 122.287 122.402 -0.115 RESID 4 (E): HA 4.045 4.045 4.189 -0.144 RESID 4 (E): C 180.035 180.035 178.254 1.781 RESID 4 (E): CA 59.072 59.072 58.605 0.467 RESID 4 (E): CB 28.538 28.538 29.859 -1.321 RESID 4 (E): H 8.472 8.472 7.767 0.705 RESID 5 (R): N 121.026 121.026 119.438 1.588 RESID 5 (R): HA 3.894 3.894 4.034 -0.140 RESID 5 (R): C 178.298 178.298 177.991 0.307 RESID 5 (R): CA 60.564 60.564 59.580 0.984 RESID 5 (R): CB 30.681 30.681 29.593 1.089 RESID 5 (R): H 8.771 8.771 7.932 0.839 RESID 6 (D): N 119.775 119.775 120.161 -0.386 RESID 6 (D): HA 4.455 4.455 4.362 0.093 RESID 6 (D): C 178.676 178.676 177.955 0.721 RESID 6 (D): CA 57.956 57.956 57.671 0.285 RESID 6 (D): CB 40.774 40.774 41.175 -0.401 RESID 6 (D): H 7.889 7.889 8.315 -0.426 RESID 7 (K): N 119.937 119.937 118.822 1.115 RESID 7 (K): HA 4.014 4.014 4.112 -0.098 RESID 7 (K): C 178.977 178.977 178.578 0.399 RESID 7 (K): CA 59.793 59.793 59.026 0.767 RESID 7 (K): CB 32.850 32.850 32.042 0.808 RESID 7 (K): H 7.950 7.950 7.447 0.503 RESID 8 (A): N 122.436 122.436 122.991 -0.555 RESID 8 (A): HA 4.478 4.478 4.082 0.396 RESID 8 (A): C 178.764 178.764 179.527 -0.763 RESID 8 (A): CA 55.168 55.168 55.063 0.105 RESID 8 (A): CB 19.502 19.502 18.504 0.998 RESID 8 (A): H 7.976 7.976 7.992 -0.016 RESID 9 (R): N 118.059 118.059 116.931 1.128 RESID 9 (R): HA 3.801 3.801 3.971 -0.170 RESID 9 (R): C 177.874 177.874 178.409 -0.535 RESID 9 (R): CA 59.794 59.794 59.127 0.667 RESID 9 (R): CB 29.989 29.989 29.726 0.263 RESID 9 (R): H 8.489 8.489 8.487 0.002 RESID 10 (K): N 118.064 118.064 119.658 -1.594 RESID 10 (K): HA 4.138 4.138 4.091 0.047 RESID 10 (K): C 178.619 178.619 179.023 -0.404 RESID 10 (K): CA 59.421 59.421 59.020 0.402 RESID 10 (K): CB 32.467 32.467 31.926 0.541 RESID 10 (K): H 7.833 7.833 7.759 0.074 RESID 11 (E): N 118.845 118.845 119.805 -0.960 RESID 11 (E): HA 4.107 4.107 4.126 -0.019 RESID 11 (E): C 180.137 180.137 179.225 0.912 RESID 11 (E): CA 59.803 59.803 59.461 0.342 RESID 11 (E): CB 29.248 29.248 29.422 -0.174 RESID 11 (E): H 7.991 7.991 8.336 -0.345 RESID 12 (V): N 120.562 120.562 114.805 5.757 RESID 12 (V): HA 3.851 3.851 3.872 -0.021 RESID 12 (V): C 178.182 178.182 177.793 0.389 RESID 12 (V): CA 66.625 66.625 65.763 0.862 RESID 12 (V): CB 31.784 31.784 31.781 0.003 RESID 12 (V): H 8.173 8.173 7.502 0.671 RESID 13 (E): N 117.912 117.912 121.525 -3.613 RESID 13 (E): HA 3.841 3.841 4.001 -0.160 RESID 13 (E): C 179.959 179.959 178.895 1.064 RESID 13 (E): CA 60.498 60.498 60.140 0.358 RESID 13 (E): CB 30.014 30.014 29.478 0.536 RESID 13 (E): H 8.624 8.624 8.504 0.120 RESID 14 (E): N 117.909 117.909 119.386 -1.477 RESID 14 (E): HA 4.025 4.025 4.038 -0.013 RESID 14 (E): C 179.020 179.020 178.852 0.168 RESID 14 (E): CA 59.442 59.442 59.142 0.300 RESID 14 (E): CB 29.257 29.257 29.175 0.082 RESID 14 (E): H 8.904 8.904 8.662 0.241 RESID 15 (Y): N 122.592 122.592 121.634 0.958 RESID 15 (Y): HA 4.359 4.359 4.180 0.179 RESID 15 (Y): C 177.581 177.581 177.676 -0.095 RESID 15 (Y): CA 62.430 62.430 61.964 0.466 RESID 15 (Y): CB 38.541 38.541 38.863 -0.322 RESID 15 (Y): H 8.170 8.170 8.030 0.140 RESID 16 (V): N 116.497 116.497 118.983 -2.486 RESID 16 (V): HA 3.386 3.386 3.475 -0.089 RESID 16 (V): C 177.221 177.221 177.791 -0.570 RESID 16 (V): CA 68.053 68.053 66.915 1.138 RESID 16 (V): CB 31.427 31.427 31.221 0.206 RESID 16 (V): H 7.953 7.953 8.094 -0.141 RESID 17 (K): N 118.530 118.530 120.148 -1.618 RESID 17 (K): HA 3.922 3.922 3.861 0.061 RESID 17 (K): C 179.742 179.742 178.562 1.180 RESID 17 (K): CA 60.145 60.145 59.965 0.180 RESID 17 (K): CB 32.827 32.827 32.230 0.597 RESID 17 (K): H 8.274 8.274 8.293 -0.019 RESID 18 (K): N 121.031 121.031 119.788 1.243 RESID 18 (K): HA 4.018 4.018 4.009 0.009 RESID 18 (K): C 178.962 178.962 178.772 0.190 RESID 18 (K): CA 59.085 59.085 58.944 0.141 RESID 18 (K): CB 32.132 32.132 31.932 0.200 RESID 18 (K): H 7.946 7.946 8.003 -0.057 RESID 19 (I): N 120.718 120.718 119.864 0.854 RESID 19 (I): HA 3.727 3.727 3.607 0.120 RESID 19 (I): C 172.120 172.120 177.852 -5.732 RESID 19 (I): CA 62.128 62.128 64.442 -2.314 RESID 19 (I): CB 35.988 35.988 36.887 -0.899 RESID 19 (I): H 7.796 7.796 8.193 -0.397 RESID 20 (V): N 124.792 124.792 119.828 4.964 RESID 20 (V): HA 3.312 3.312 3.349 -0.037 RESID 20 (V): C 177.873 177.873 178.198 -0.325 RESID 20 (V): CA 67.738 67.738 66.576 1.162 RESID 20 (V): CB 31.772 31.772 30.491 1.281 RESID 20 (V): H 9.190 9.190 8.428 0.762 RESID 21 (G): N 106.034 106.034 107.225 -1.191 RESID 21 (G): C 177.470 177.470 176.457 1.013 RESID 21 (G): CA 47.226 47.226 47.237 -0.011 RESID 21 (G): H 8.117 8.117 8.380 -0.263 RESID 22 (E): N 122.282 122.282 121.622 0.660 RESID 22 (E): HA 4.104 4.104 4.217 -0.113 RESID 22 (E): C 178.827 178.827 179.228 -0.401 RESID 22 (E): CA 59.016 59.016 58.599 0.417 RESID 22 (E): CB 29.619 29.619 29.120 0.499 RESID 22 (E): H 8.197 8.197 8.201 -0.004 RESID 23 (S): N 116.812 116.812 116.753 0.059 RESID 23 (S): HA 4.201 4.201 4.224 -0.023 RESID 23 (S): C 177.084 177.084 176.490 0.594 RESID 23 (S): CA 61.998 61.998 62.056 -0.058 RESID 23 (S): CB 62.105 62.105 63.111 -1.006 RESID 23 (S): H 8.285 8.285 8.615 -0.330 RESID 24 (Y): N 120.879 120.879 119.175 1.704 RESID 24 (Y): HA 4.396 4.396 4.354 0.042 RESID 24 (Y): C 178.846 178.846 176.887 1.959 RESID 24 (Y): CA 61.189 61.189 58.524 2.665 RESID 24 (Y): CB 37.866 37.866 37.615 0.251 RESID 24 (Y): H 8.254 8.254 8.185 0.069 RESID 25 (A): N 122.124 122.124 120.545 1.579 RESID 25 (A): HA 4.251 4.251 4.191 0.060 RESID 25 (A): C 178.999 178.999 178.412 0.587 RESID 25 (A): CA 54.608 54.608 53.806 0.803 RESID 25 (A): CB 18.108 18.108 19.367 -1.260 RESID 25 (A): H 8.018 8.018 7.782 0.236 RESID 26 (K): N 115.251 115.251 116.972 -1.721 RESID 26 (K): HA 4.459 4.459 4.410 0.049 RESID 26 (K): C 176.598 176.598 177.465 -0.867 RESID 26 (K): CA 56.209 56.209 56.852 -0.643 RESID 26 (K): CB 33.191 33.191 33.404 -0.213 RESID 26 (K): H 7.533 7.533 8.063 -0.530 RESID 27 (S): N 115.400 115.400 116.562 -1.162 RESID 27 (S): HA 4.332 4.332 4.482 -0.150 RESID 27 (S): C 174.768 174.768 174.542 0.226 RESID 27 (S): CA 58.808 58.808 58.939 -0.131 RESID 27 (S): CB 63.397 63.397 63.875 -0.478 RESID 27 (S): H 7.570 7.570 7.769 -0.199 RESID 28 (T): N 114.468 114.468 120.605 -6.137 RESID 28 (T): HA 4.649 4.649 4.514 0.135 RESID 28 (T): CA 60.242 60.242 62.024 -1.782 RESID 28 (T): CB 71.544 71.544 70.093 1.451 RESID 28 (T): H 7.725 7.725 8.329 -0.604 RESID 29 (K): HA 4.300 4.300 3.844 0.456 RESID 29 (K): CA 57.974 57.974 59.621 -1.647 RESID 29 (K): CB 32.820 32.820 31.879 0.941 RESID 30 (K): HA 4.154 4.154 4.136 0.018 RESID 30 (K): CA 58.725 58.725 58.000 0.725 RESID 31 (R): HA 4.533 4.533 4.588 -0.055 RESID 31 (R): CA 56.137 56.137 55.560 0.577 RESID 31 (R): CB 31.003 31.003 30.650 0.353 RESID 32 (H): HA 4.570 4.570 4.289 0.281 RESID 32 (H): C 176.136 176.136 176.944 -0.808 RESID 32 (H): CA 58.689 58.689 60.150 -1.461 RESID 32 (H): CB 30.731 30.731 29.520 1.211 RESID 33 (T): N 111.162 111.162 116.303 -5.141 RESID 33 (T): HA 3.976 3.976 3.916 0.060 RESID 33 (T): C 176.807 176.807 176.411 0.396 RESID 33 (T): CA 65.194 65.194 66.737 -1.543 RESID 33 (T): CB 68.428 68.428 68.251 0.177 RESID 33 (T): H 8.355 8.355 8.418 -0.063 RESID 34 (I): N 123.220 123.220 119.264 3.956 RESID 34 (I): HA 4.047 4.047 3.987 0.060 RESID 34 (I): C 176.944 176.944 177.314 -0.370 RESID 34 (I): CA 63.746 63.746 62.860 0.886 RESID 34 (I): CB 37.905 37.905 36.352 1.553 RESID 34 (I): H 7.824 7.824 8.117 -0.293 RESID 35 (T): N 118.694 118.694 115.208 3.486 RESID 35 (T): HA 4.103 4.103 3.829 0.274 RESID 35 (T): C 175.385 175.385 176.594 -1.209 RESID 35 (T): CA 63.339 63.339 66.237 -2.898 RESID 35 (T): CB 68.428 68.428 68.500 -0.072 RESID 35 (T): H 8.053 8.053 7.275 0.778 RESID 36 (V): N 120.252 120.252 121.388 -1.136 RESID 36 (V): HA 3.494 3.494 3.599 -0.105 RESID 36 (V): C 177.667 177.667 176.793 0.874 RESID 36 (V): CA 66.312 66.312 65.253 1.059 RESID 36 (V): CB 31.787 31.787 31.508 0.279 RESID 36 (V): H 8.148 8.148 7.887 0.261 RESID 37 (A): N 121.815 121.815 123.086 -1.271 RESID 37 (A): HA 4.168 4.168 3.874 0.294 RESID 37 (A): C 180.404 180.404 178.883 1.521 RESID 37 (A): CA 55.062 55.062 55.069 -0.007 RESID 37 (A): CB 18.114 18.114 17.783 0.331 RESID 37 (A): H 7.526 7.526 7.422 0.104 RESID 38 (L): N 122.124 122.124 118.837 3.287 RESID 38 (L): HA 3.574 3.574 3.486 0.088 RESID 38 (L): C 177.815 177.815 178.495 -0.680 RESID 38 (L): CA 57.671 57.671 57.270 0.401 RESID 38 (L): CB 40.383 40.383 41.575 -1.192 RESID 38 (L): H 7.987 7.987 7.564 0.423 RESID 39 (V): N 119.627 119.627 120.033 -0.406 RESID 39 (V): HA 3.295 3.295 3.450 -0.155 RESID 39 (V): C 178.084 178.084 177.688 0.396 RESID 39 (V): CA 67.710 67.710 67.329 0.381 RESID 39 (V): CB 31.393 31.393 31.355 0.038 RESID 39 (V): H 8.410 8.410 8.449 -0.039 RESID 40 (N): N 117.904 117.904 118.038 -0.134 RESID 40 (N): HA 4.528 4.528 4.388 0.140 RESID 40 (N): C 177.814 177.814 177.897 -0.083 RESID 40 (N): CA 56.214 56.214 55.821 0.393 RESID 40 (N): CB 37.990 37.990 37.995 -0.005 RESID 40 (N): H 8.211 8.211 8.374 -0.163 RESID 41 (E): N 122.117 122.117 120.571 1.546 RESID 41 (E): HA 4.330 4.330 4.276 0.054 RESID 41 (E): C 179.186 179.186 178.660 0.526 RESID 41 (E): CA 59.444 59.444 58.899 0.545 RESID 41 (E): CB 28.935 28.935 30.021 -1.086 RESID 41 (E): H 7.895 7.895 7.900 -0.005 RESID 42 (L): N 118.997 118.997 119.537 -0.540 RESID 42 (L): HA 4.036 4.036 3.894 0.142 RESID 42 (L): C 179.072 179.072 178.879 0.193 RESID 42 (L): CA 58.028 58.028 57.958 0.070 RESID 42 (L): CB 41.053 41.053 41.790 -0.737 RESID 42 (L): H 8.915 8.915 8.476 0.439 RESID 43 (N): N 117.439 117.439 117.087 0.352 RESID 43 (N): HA 4.560 4.560 4.355 0.205 RESID 43 (N): C 177.692 177.692 177.419 0.273 RESID 43 (N): CA 56.224 56.224 56.275 -0.051 RESID 43 (N): CB 38.241 38.241 37.883 0.358 RESID 43 (N): H 8.436 8.436 8.571 -0.135 RESID 44 (N): N 121.188 121.188 119.305 1.883 RESID 44 (N): HA 4.647 4.647 4.665 -0.019 RESID 44 (N): C 178.704 178.704 177.395 1.309 RESID 44 (N): CA 56.233 56.233 55.374 0.859 RESID 44 (N): CB 37.466 37.466 38.601 -1.135 RESID 44 (N): H 8.079 8.079 7.765 0.314 RESID 45 (I): N 124.315 124.315 121.387 2.928 RESID 45 (I): HA 3.985 3.985 3.595 0.390 RESID 45 (I): C 177.925 177.925 177.664 0.261 RESID 45 (I): CA 65.578 65.578 65.727 -0.148 RESID 45 (I): CB 38.903 38.903 37.557 1.346 RESID 45 (I): H 8.533 8.533 8.330 0.203 RESID 46 (K): N 119.624 119.624 119.837 -0.213 RESID 46 (K): HA 3.743 3.743 3.871 -0.128 RESID 46 (K): C 177.699 177.699 178.689 -0.990 RESID 46 (K): CA 60.161 60.161 60.336 -0.175 RESID 46 (K): CB 31.420 31.420 32.306 -0.886 RESID 46 (K): H 8.660 8.660 8.299 0.361 RESID 47 (N): N 116.034 116.034 118.036 -2.002 RESID 47 (N): HA 4.468 4.468 4.387 0.081 RESID 47 (N): C 177.768 177.768 177.279 0.489 RESID 47 (N): CA 56.538 56.538 56.684 -0.146 RESID 47 (N): CB 37.882 37.882 38.348 -0.466 RESID 47 (N): H 8.344 8.344 8.383 -0.039 RESID 48 (E): N 121.665 121.665 120.244 1.421 RESID 48 (E): HA 4.044 4.044 4.054 -0.010 RESID 48 (E): C 179.915 179.915 179.278 0.637 RESID 48 (E): CA 59.444 59.444 59.537 -0.093 RESID 48 (E): CB 29.230 29.230 29.885 -0.655 RESID 48 (E): H 8.301 8.301 8.371 -0.070 RESID 49 (Y): N 117.600 117.600 119.028 -1.428 RESID 49 (Y): HA 3.992 3.992 4.310 -0.318 RESID 49 (Y): C 178.275 178.275 178.379 -0.104 RESID 49 (Y): CA 64.508 64.508 61.031 3.477 RESID 49 (Y): CB 37.881 37.881 38.517 -0.637 RESID 49 (Y): H 8.581 8.581 8.437 0.144 RESID 50 (L): N 122.126 122.126 120.684 1.442 RESID 50 (L): HA 4.181 4.181 3.807 0.374 RESID 50 (L): C 180.089 180.089 178.568 1.521 RESID 50 (L): CA 59.061 59.061 58.428 0.633 RESID 50 (L): CB 40.096 40.096 41.507 -1.411 RESID 50 (L): H 9.207 9.207 8.879 0.328 RESID 51 (N): N 117.124 117.124 117.670 -0.546 RESID 51 (N): HA 4.535 4.535 4.367 0.168 RESID 51 (N): C 177.522 177.522 177.526 -0.004 RESID 51 (N): CA 56.240 56.240 56.749 -0.509 RESID 51 (N): CB 37.898 37.898 38.552 -0.654 RESID 51 (N): H 7.634 7.634 8.325 -0.691 RESID 52 (K): N 119.154 119.154 118.581 0.573 RESID 52 (K): HA 4.037 4.037 4.097 -0.060 RESID 52 (K): C 179.905 179.905 177.945 1.960 RESID 52 (K): CA 59.803 59.803 58.618 1.185 RESID 52 (K): CB 33.215 33.215 32.269 0.946 RESID 52 (K): H 7.663 7.663 7.744 -0.081 RESID 53 (I): N 121.662 121.662 120.921 0.741 RESID 53 (I): HA 3.532 3.532 3.960 -0.428 RESID 53 (I): C 178.489 178.489 177.617 0.872 RESID 53 (I): CA 65.906 65.906 64.808 1.098 RESID 53 (I): CB 38.249 38.249 38.666 -0.417 RESID 53 (I): H 8.493 8.493 7.702 0.791 RESID 54 (V): N 119.477 119.477 119.295 0.182 RESID 54 (V): HA 3.647 3.647 3.771 -0.124 RESID 54 (V): C 176.683 176.683 176.894 -0.211 RESID 54 (V): CA 66.643 66.643 65.412 1.231 RESID 54 (V): CB 31.448 31.448 32.216 -0.768 RESID 54 (V): H 7.598 7.598 8.330 -0.732 RESID 55 (E): N 114.467 114.467 117.673 -3.206 RESID 55 (E): HA 4.281 4.281 4.463 -0.182 RESID 55 (E): C 176.914 176.914 175.531 1.383 RESID 55 (E): CA 56.195 56.195 55.387 0.808 RESID 55 (E): CB 30.354 30.354 29.640 0.714 RESID 55 (E): H 7.064 7.064 7.742 -0.678 RESID 56 (S): N 116.806 116.806 115.935 0.871 RESID 56 (S): HA 4.435 4.435 4.338 0.097 RESID 56 (S): C 175.566 175.566 175.322 0.244 RESID 56 (S): CA 60.163 60.163 59.453 0.710 RESID 56 (S): CB 64.439 64.439 64.035 0.404 RESID 56 (S): H 7.504 7.504 7.398 0.106 RESID 57 (T): N 111.347 111.347 118.555 -7.208 RESID 57 (T): HA 4.539 4.539 4.346 0.193 RESID 57 (T): C 174.424 174.424 173.906 0.518 RESID 57 (T): CA 61.518 61.518 62.225 -0.707 RESID 57 (T): CB 70.377 70.377 69.109 1.268 RESID 57 (T): H 9.083 9.083 8.685 0.398 RESID 58 (S): N 115.415 115.415 117.938 -2.523 RESID 58 (S): HA 5.059 5.059 4.749 0.310 RESID 58 (S): C 174.278 174.278 174.593 -0.315 RESID 58 (S): CA 56.928 56.928 57.574 -0.646 RESID 58 (S): CB 66.570 66.570 65.612 0.958 RESID 58 (S): H 7.689 7.689 7.832 -0.143 RESID 59 (E): N 124.305 124.305 127.416 -3.111 RESID 59 (E): HA 3.990 3.990 3.962 0.028 RESID 59 (E): C 179.113 179.113 177.684 1.429 RESID 59 (E): CA 60.159 60.159 59.749 0.410 RESID 59 (E): CB 29.616 29.616 28.933 0.683 RESID 59 (E): H 9.719 9.719 9.150 0.569 RESID 60 (S): N 115.406 115.406 112.893 2.513 RESID 60 (S): HA 4.249 4.249 4.506 -0.257 RESID 60 (S): C 177.307 177.307 175.782 1.525 RESID 60 (S): CA 61.259 61.259 59.935 1.324 RESID 60 (S): CB 61.960 61.960 62.838 -0.878 RESID 60 (S): H 8.614 8.614 8.430 0.184 RESID 61 (Q): N 121.656 121.656 121.382 0.274 RESID 61 (Q): HA 4.107 4.107 4.350 -0.243 RESID 61 (Q): C 178.777 178.777 177.637 1.140 RESID 61 (Q): CA 58.743 58.743 57.412 1.331 RESID 61 (Q): CB 28.900 28.900 29.744 -0.844 RESID 61 (Q): H 7.669 7.669 7.447 0.222 RESID 62 (L): N 118.689 118.689 121.369 -2.680 RESID 62 (L): HA 4.035 4.035 3.930 0.105 RESID 62 (L): C 178.363 178.363 178.854 -0.491 RESID 62 (L): CA 58.725 58.725 58.339 0.386 RESID 62 (L): CB 41.836 41.836 41.941 -0.105 RESID 62 (L): H 7.736 7.736 8.423 -0.687 RESID 63 (Q): N 117.441 117.441 116.475 0.966 RESID 63 (Q): HA 4.078 4.078 4.091 -0.013 RESID 63 (Q): C 179.312 179.312 177.533 1.779 RESID 63 (Q): CA 59.062 59.062 58.378 0.684 RESID 63 (Q): CB 27.819 27.819 28.588 -0.769 RESID 63 (Q): H 7.943 7.943 8.049 -0.106 RESID 64 (I): N 120.406 120.406 119.158 1.248 RESID 64 (I): HA 3.809 3.809 4.125 -0.316 RESID 64 (I): C 178.734 178.734 177.398 1.336 RESID 64 (I): CA 64.722 64.722 60.685 4.037 RESID 64 (I): CB 37.971 37.971 37.859 0.112 RESID 64 (I): H 7.544 7.544 7.612 -0.068 RESID 65 (L): N 120.247 120.247 121.853 -1.606 RESID 65 (L): HA 4.212 4.212 3.949 0.263 RESID 65 (L): C 179.685 179.685 179.065 0.620 RESID 65 (L): CA 58.004 58.004 58.713 -0.709 RESID 65 (L): CB 42.553 42.553 41.440 1.113 RESID 65 (L): H 8.361 8.361 8.352 0.009 RESID 66 (M): N 118.685 118.685 117.588 1.097 RESID 66 (M): HA 3.918 3.918 3.989 -0.071 RESID 66 (M): C 178.906 178.906 178.425 0.481 RESID 66 (M): CA 59.467 59.467 59.576 -0.109 RESID 66 (M): CB 33.519 33.519 32.373 1.146 RESID 66 (M): H 8.458 8.458 7.659 0.799 RESID 67 (M): N 118.685 118.685 117.242 1.443 RESID 67 (M): HA 4.098 4.098 4.083 0.015 RESID 67 (M): C 178.781 178.781 178.734 0.047 RESID 67 (M): CA 58.379 58.379 57.051 1.328 RESID 67 (M): CB 32.031 32.031 30.688 1.343 RESID 67 (M): H 7.559 7.559 7.714 -0.155 RESID 68 (E): N 122.128 122.128 120.525 1.603 RESID 68 (E): HA 3.990 3.990 4.003 -0.013 RESID 68 (E): C 178.803 178.803 179.302 -0.499 RESID 68 (E): CA 59.459 59.459 59.708 -0.249 RESID 68 (E): CB 30.706 30.706 29.034 1.673 RESID 68 (E): H 8.895 8.895 8.647 0.248 RESID 69 (S): N 114.769 114.769 116.236 -1.467 RESID 69 (S): HA 2.872 2.872 3.789 -0.917 RESID 69 (S): C 175.801 175.801 176.673 -0.872 RESID 69 (S): CA 62.000 62.000 61.984 0.016 RESID 69 (S): CB 62.282 62.282 62.757 -0.475 RESID 69 (S): H 8.161 8.161 8.213 -0.052 RESID 70 (R): N 120.552 120.552 121.329 -0.777 RESID 70 (R): HA 3.744 3.744 3.722 0.022 RESID 70 (R): C 177.654 177.654 178.443 -0.789 RESID 70 (R): CA 59.793 59.793 59.460 0.333 RESID 70 (R): CB 29.974 29.974 29.820 0.154 RESID 70 (R): H 6.945 6.945 8.184 -1.239 RESID 71 (S): N 113.064 113.064 115.270 -2.206 RESID 71 (S): HA 4.275 4.275 4.152 0.123 RESID 71 (S): C 177.491 177.491 176.196 1.295 RESID 71 (S): CA 61.571 61.571 61.816 -0.245 RESID 71 (S): CB 62.710 62.710 62.928 -0.218 RESID 71 (S): H 7.721 7.721 8.428 -0.707 RESID 72 (K): N 121.657 121.657 121.468 0.189 RESID 72 (K): HA 4.170 4.170 4.044 0.126 RESID 72 (K): C 180.429 180.429 179.177 1.252 RESID 72 (K): CA 58.725 58.725 59.389 -0.664 RESID 72 (K): CB 32.131 32.131 32.313 -0.182 RESID 72 (K): H 8.414 8.414 7.798 0.616 RESID 73 (V): N 123.222 123.222 121.175 2.047 RESID 73 (V): HA 3.598 3.598 3.615 -0.017 RESID 73 (V): C 176.929 176.929 177.582 -0.653 RESID 73 (V): CA 66.975 66.975 67.114 -0.139 RESID 73 (V): CB 31.704 31.704 31.720 -0.016 RESID 73 (V): H 8.421 8.421 8.523 -0.102 RESID 74 (D): N 120.101 120.101 119.794 0.307 RESID 74 (D): HA 4.393 4.393 4.384 0.009 RESID 74 (D): C 180.001 180.001 178.745 1.256 RESID 74 (D): CA 57.324 57.324 57.650 -0.326 RESID 74 (D): CB 39.326 39.326 40.601 -1.275 RESID 74 (D): H 8.674 8.674 7.879 0.795 RESID 75 (E): N 121.349 121.349 120.369 0.980 RESID 75 (E): HA 4.113 4.113 3.996 0.117 RESID 75 (E): C 178.732 178.732 178.569 0.163 RESID 75 (E): CA 59.083 59.083 59.559 -0.476 RESID 75 (E): CB 29.975 29.975 29.737 0.238 RESID 75 (E): H 8.475 8.475 8.363 0.112 RESID 76 (A): N 124.160 124.160 122.181 1.979 RESID 76 (A): HA 4.281 4.281 4.094 0.187 RESID 76 (A): C 179.906 179.906 180.049 -0.143 RESID 76 (A): CA 55.530 55.530 55.168 0.362 RESID 76 (A): CB 17.424 17.424 18.357 -0.933 RESID 76 (A): H 7.944 7.944 7.989 -0.045 RESID 77 (V): N 117.439 117.439 118.725 -1.286 RESID 77 (V): HA 3.644 3.644 3.557 0.087 RESID 77 (V): C 178.784 178.784 178.252 0.532 RESID 77 (V): CA 66.958 66.958 66.989 -0.031 RESID 77 (V): CB 31.807 31.807 31.724 0.083 RESID 77 (V): H 8.204 8.204 8.411 -0.207 RESID 78 (S): N 113.687 113.687 114.318 -0.631 RESID 78 (S): HA 4.266 4.266 4.163 0.103 RESID 78 (S): C 176.762 176.762 176.208 0.554 RESID 78 (S): CA 61.241 61.241 61.672 -0.431 RESID 78 (S): CB 62.678 62.678 63.016 -0.338 RESID 78 (S): H 7.935 7.935 8.295 -0.360 RESID 79 (K): N 121.029 121.029 121.085 -0.056 RESID 79 (K): HA 4.070 4.070 3.955 0.115 RESID 79 (K): C 178.135 178.135 178.471 -0.336 RESID 79 (K): CA 58.723 58.723 59.156 -0.433 RESID 79 (K): CB 32.489 32.489 32.353 0.136 RESID 79 (K): H 7.989 7.989 7.977 0.012 RESID 80 (F): N 117.437 117.437 117.796 -0.359 RESID 80 (F): HA 4.490 4.490 4.450 0.040 RESID 80 (F): C 176.236 176.236 177.397 -1.161 RESID 80 (F): CA 59.444 59.444 60.590 -1.146 RESID 80 (F): CB 40.032 40.032 39.639 0.393 RESID 80 (F): H 7.838 7.838 7.760 0.078 RESID 81 (E): N 120.092 120.092 117.640 2.452 RESID 81 (E): HA 4.290 4.290 4.373 -0.083 RESID 81 (E): C 175.715 175.715 177.029 -1.314 RESID 81 (E): CA 56.928 56.928 56.394 0.534 RESID 81 (E): CB 29.997 29.997 30.095 -0.098 RESID 81 (E): H 7.864 7.864 8.264 -0.400 N HA C CA CB H RESID 3 (S): 1.287 0.219 1.173 -0.521 -0.639 -0.319 RESID 4 (E): -0.115 -0.144 1.781 0.467 -1.321 0.705 RESID 5 (R): 1.588 -0.140 0.307 0.984 1.089 0.839 RESID 6 (D): -0.386 0.093 0.721 0.285 -0.401 -0.426 RESID 7 (K): 1.115 -0.098 0.399 0.767 0.808 0.503 RESID 8 (A): -0.555 0.396 -0.763 0.105 0.998 -0.016 RESID 9 (R): 1.128 -0.170 -0.535 0.667 0.263 0.002 RESID 10 (K): -1.594 0.047 -0.404 0.402 0.541 0.074 RESID 11 (E): -0.960 -0.019 0.912 0.342 -0.174 -0.345 RESID 12 (V): 5.757 -0.021 0.389 0.862 0.003 0.671 RESID 13 (E): -3.613 -0.160 1.064 0.358 0.536 0.120 RESID 14 (E): -1.477 -0.013 0.168 0.300 0.082 0.241 RESID 15 (Y): 0.958 0.179 -0.095 0.466 -0.322 0.140 RESID 16 (V): -2.486 -0.089 -0.570 1.138 0.206 -0.141 RESID 17 (K): -1.618 0.061 1.180 0.180 0.597 -0.019 RESID 18 (K): 1.243 0.009 0.190 0.141 0.200 -0.057 RESID 19 (I): 0.854 0.120 -5.732 -2.314 -0.899 -0.397 RESID 20 (V): 4.964 -0.037 -0.325 1.162 1.281 0.762 RESID 21 (G): -1.191 ----- 1.013 -0.011 ----- -0.263 RESID 22 (E): 0.660 -0.113 -0.401 0.417 0.499 -0.004 RESID 23 (S): 0.059 -0.023 0.594 -0.058 -1.006 -0.330 RESID 24 (Y): 1.704 0.042 1.959 2.665 0.251 0.069 RESID 25 (A): 1.579 0.060 0.587 0.803 -1.260 0.236 RESID 26 (K): -1.721 0.049 -0.867 -0.643 -0.213 -0.530 RESID 27 (S): -1.162 -0.150 0.226 -0.131 -0.478 -0.199 RESID 28 (T): -6.137 0.135 ----- -1.782 1.451 -0.604 RESID 29 (K): ----- 0.456 ----- -1.647 0.941 ----- RESID 30 (K): ----- 0.018 ----- 0.725 ----- ----- RESID 31 (R): ----- -0.055 ----- 0.577 0.353 ----- RESID 32 (H): ----- 0.281 -0.808 -1.461 1.211 ----- RESID 33 (T): -5.141 0.060 0.396 -1.543 0.177 -0.063 RESID 34 (I): 3.956 0.060 -0.370 0.886 1.553 -0.293 RESID 35 (T): 3.486 0.274 -1.209 -2.898 -0.072 0.778 RESID 36 (V): -1.136 -0.105 0.874 1.059 0.279 0.261 RESID 37 (A): -1.271 0.294 1.521 -0.007 0.331 0.104 RESID 38 (L): 3.287 0.088 -0.680 0.401 -1.192 0.423 RESID 39 (V): -0.406 -0.155 0.396 0.381 0.038 -0.039 RESID 40 (N): -0.134 0.140 -0.083 0.393 -0.005 -0.163 RESID 41 (E): 1.546 0.054 0.526 0.545 -1.086 -0.005 RESID 42 (L): -0.540 0.142 0.193 0.070 -0.737 0.439 RESID 43 (N): 0.352 0.205 0.273 -0.051 0.358 -0.135 RESID 44 (N): 1.883 -0.019 1.309 0.859 -1.135 0.314 RESID 45 (I): 2.928 0.390 0.261 -0.148 1.346 0.203 RESID 46 (K): -0.213 -0.128 -0.990 -0.175 -0.886 0.361 RESID 47 (N): -2.002 0.081 0.489 -0.146 -0.466 -0.039 RESID 48 (E): 1.421 -0.010 0.637 -0.093 -0.655 -0.070 RESID 49 (Y): -1.428 -0.318 -0.104 3.477 -0.637 0.144 RESID 50 (L): 1.442 0.374 1.521 0.633 -1.411 0.328 RESID 51 (N): -0.546 0.168 -0.004 -0.509 -0.654 -0.691 RESID 52 (K): 0.573 -0.060 1.960 1.185 0.946 -0.081 RESID 53 (I): 0.741 -0.428 0.872 1.098 -0.417 0.791 RESID 54 (V): 0.182 -0.124 -0.211 1.231 -0.768 -0.732 RESID 55 (E): -3.206 -0.182 1.383 0.808 0.714 -0.678 RESID 56 (S): 0.871 0.097 0.244 0.710 0.404 0.106 RESID 57 (T): -7.208 0.193 0.518 -0.707 1.268 0.398 RESID 58 (S): -2.523 0.310 -0.315 -0.646 0.958 -0.143 RESID 59 (E): -3.111 0.028 1.429 0.410 0.683 0.569 RESID 60 (S): 2.513 -0.257 1.525 1.324 -0.878 0.184 RESID 61 (Q): 0.274 -0.243 1.140 1.331 -0.844 0.222 RESID 62 (L): -2.680 0.105 -0.491 0.386 -0.105 -0.687 RESID 63 (Q): 0.966 -0.013 1.779 0.684 -0.769 -0.106 RESID 64 (I): 1.248 -0.316 1.336 4.037 0.112 -0.068 RESID 65 (L): -1.606 0.263 0.620 -0.709 1.113 0.009 RESID 66 (M): 1.097 -0.071 0.481 -0.109 1.146 0.799 RESID 67 (M): 1.443 0.015 0.047 1.328 1.343 -0.155 RESID 68 (E): 1.603 -0.013 -0.499 -0.249 1.673 0.248 RESID 69 (S): -1.467 -0.917 -0.872 0.016 -0.475 -0.052 RESID 70 (R): -0.777 0.022 -0.789 0.333 0.154 -1.239 RESID 71 (S): -2.206 0.123 1.295 -0.245 -0.218 -0.707 RESID 72 (K): 0.189 0.126 1.252 -0.664 -0.182 0.616 RESID 73 (V): 2.047 -0.017 -0.653 -0.139 -0.016 -0.102 RESID 74 (D): 0.307 0.009 1.256 -0.326 -1.275 0.795 RESID 75 (E): 0.980 0.117 0.163 -0.476 0.238 0.112 RESID 76 (A): 1.979 0.187 -0.143 0.362 -0.933 -0.045 RESID 77 (V): -1.286 0.087 0.532 -0.031 0.083 -0.207 RESID 78 (S): -0.631 0.103 0.554 -0.431 -0.338 -0.360 RESID 79 (K): -0.056 0.115 -0.336 -0.433 0.136 0.012 RESID 80 (F): -0.359 0.040 -1.161 -1.146 0.393 0.078 RESID 81 (E): 2.452 -0.083 -1.314 0.534 -0.098 -0.400 DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 76 Average Difference: 0.032 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 81 Average Difference: -0.032 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 76 Average Difference: -0.258 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 80 Average Difference: -0.235 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.783 ppm Count: 78 Average Difference: -0.043 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 76 Average Difference: -0.014 +/- 0.423 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.709 -0.748 RESID 2 (D): HA 4.440 4.440 4.255 0.185 RESID 2 (D): C 178.594 178.594 177.850 0.744 RESID 2 (D): CA 57.997 57.997 58.013 -0.016 RESID 2 (D): CB 40.098 40.098 40.191 -0.093 RESID 2 (D): H 8.260 8.260 8.741 -0.481 RESID 3 (S): N 115.401 115.401 114.150 1.251 RESID 3 (S): HA 4.358 4.358 4.192 0.166 RESID 3 (S): C 177.657 177.657 176.724 0.933 RESID 3 (S): CA 60.656 60.656 61.403 -0.747 RESID 3 (S): CB 62.319 62.319 62.731 -0.412 RESID 3 (S): H 8.112 8.112 8.354 -0.242 RESID 4 (E): N 122.287 122.287 122.777 -0.490 RESID 4 (E): HA 4.045 4.045 4.067 -0.022 RESID 4 (E): C 180.035 180.035 178.543 1.492 RESID 4 (E): CA 59.072 59.072 59.348 -0.276 RESID 4 (E): CB 28.538 28.538 29.497 -0.959 RESID 4 (E): H 8.472 8.472 7.498 0.974 RESID 5 (R): N 121.026 121.026 118.665 2.361 RESID 5 (R): HA 3.894 3.894 4.104 -0.210 RESID 5 (R): C 178.298 178.298 178.573 -0.275 RESID 5 (R): CA 60.564 60.564 59.082 1.482 RESID 5 (R): CB 30.681 30.681 29.861 0.820 RESID 5 (R): H 8.771 8.771 8.425 0.346 RESID 6 (D): N 119.775 119.775 120.745 -0.970 RESID 6 (D): HA 4.455 4.455 4.460 -0.005 RESID 6 (D): C 178.676 178.676 178.130 0.546 RESID 6 (D): CA 57.956 57.956 57.293 0.663 RESID 6 (D): CB 40.774 40.774 40.722 0.051 RESID 6 (D): H 7.889 7.889 8.610 -0.721 RESID 7 (K): N 119.937 119.937 120.036 -0.099 RESID 7 (K): HA 4.014 4.014 3.872 0.142 RESID 7 (K): C 178.977 178.977 178.923 0.054 RESID 7 (K): CA 59.793 59.793 59.953 -0.160 RESID 7 (K): CB 32.850 32.850 32.392 0.458 RESID 7 (K): H 7.950 7.950 7.967 -0.017 RESID 8 (A): N 122.436 122.436 121.374 1.062 RESID 8 (A): HA 4.478 4.478 4.132 0.346 RESID 8 (A): C 178.764 178.764 179.479 -0.715 RESID 8 (A): CA 55.168 55.168 55.032 0.136 RESID 8 (A): CB 19.502 19.502 18.513 0.989 RESID 8 (A): H 7.976 7.976 8.382 -0.406 RESID 9 (R): N 118.059 118.059 117.381 0.678 RESID 9 (R): HA 3.801 3.801 4.089 -0.288 RESID 9 (R): C 177.874 177.874 178.571 -0.697 RESID 9 (R): CA 59.794 59.794 59.167 0.627 RESID 9 (R): CB 29.989 29.989 29.822 0.167 RESID 9 (R): H 8.489 8.489 8.153 0.336 RESID 10 (K): N 118.064 118.064 119.542 -1.478 RESID 10 (K): HA 4.138 4.138 4.072 0.066 RESID 10 (K): C 178.619 178.619 179.072 -0.453 RESID 10 (K): CA 59.421 59.421 58.887 0.534 RESID 10 (K): CB 32.467 32.467 31.797 0.670 RESID 10 (K): H 7.833 7.833 8.662 -0.829 RESID 11 (E): N 118.845 118.845 119.877 -1.032 RESID 11 (E): HA 4.107 4.107 4.143 -0.036 RESID 11 (E): C 180.137 180.137 179.051 1.086 RESID 11 (E): CA 59.803 59.803 59.605 0.198 RESID 11 (E): CB 29.248 29.248 29.403 -0.155 RESID 11 (E): H 7.991 7.991 8.296 -0.305 RESID 12 (V): N 120.562 120.562 116.655 3.907 RESID 12 (V): HA 3.851 3.851 3.867 -0.016 RESID 12 (V): C 178.182 178.182 177.927 0.255 RESID 12 (V): CA 66.625 66.625 65.866 0.759 RESID 12 (V): CB 31.784 31.784 31.395 0.389 RESID 12 (V): H 8.173 8.173 7.610 0.563 RESID 13 (E): N 117.912 117.912 121.429 -3.517 RESID 13 (E): HA 3.841 3.841 3.942 -0.101 RESID 13 (E): C 179.959 179.959 178.736 1.223 RESID 13 (E): CA 60.498 60.498 60.340 0.159 RESID 13 (E): CB 30.014 30.014 29.369 0.645 RESID 13 (E): H 8.624 8.624 8.648 -0.024 RESID 14 (E): N 117.909 117.909 119.171 -1.262 RESID 14 (E): HA 4.025 4.025 4.033 -0.008 RESID 14 (E): C 179.020 179.020 178.972 0.048 RESID 14 (E): CA 59.442 59.442 59.085 0.357 RESID 14 (E): CB 29.257 29.257 29.109 0.148 RESID 14 (E): H 8.904 8.904 8.362 0.542 RESID 15 (Y): N 122.592 122.592 121.328 1.264 RESID 15 (Y): HA 4.359 4.359 4.154 0.205 RESID 15 (Y): C 177.581 177.581 177.589 -0.008 RESID 15 (Y): CA 62.430 62.430 62.089 0.341 RESID 15 (Y): CB 38.541 38.541 39.030 -0.489 RESID 15 (Y): H 8.170 8.170 8.167 0.003 RESID 16 (V): N 116.497 116.497 119.019 -2.522 RESID 16 (V): HA 3.386 3.386 3.451 -0.065 RESID 16 (V): C 177.221 177.221 177.580 -0.359 RESID 16 (V): CA 68.053 68.053 66.952 1.101 RESID 16 (V): CB 31.427 31.427 31.874 -0.447 RESID 16 (V): H 7.953 7.953 8.441 -0.488 RESID 17 (K): N 118.530 118.530 118.647 -0.117 RESID 17 (K): HA 3.922 3.922 4.018 -0.096 RESID 17 (K): C 179.742 179.742 178.420 1.322 RESID 17 (K): CA 60.145 60.145 59.086 1.059 RESID 17 (K): CB 32.827 32.827 31.544 1.283 RESID 17 (K): H 8.274 8.274 8.140 0.134 RESID 18 (K): N 121.031 121.031 120.906 0.125 RESID 18 (K): HA 4.018 4.018 4.007 0.011 RESID 18 (K): C 178.962 178.962 178.214 0.748 RESID 18 (K): CA 59.085 59.085 59.500 -0.415 RESID 18 (K): CB 32.132 32.132 32.407 -0.275 RESID 18 (K): H 7.946 7.946 7.915 0.031 RESID 19 (I): N 120.718 120.718 119.427 1.291 RESID 19 (I): HA 3.727 3.727 3.732 -0.005 RESID 19 (I): C 172.120 172.120 178.462 -6.342 RESID 19 (I): CA 62.128 62.128 63.895 -1.767 RESID 19 (I): CB 35.988 35.988 36.880 -0.892 RESID 19 (I): H 7.796 7.796 8.020 -0.224 RESID 20 (V): N 124.792 124.792 121.205 3.587 RESID 20 (V): HA 3.312 3.312 3.596 -0.284 RESID 20 (V): C 177.873 177.873 178.055 -0.182 RESID 20 (V): CA 67.738 67.738 67.519 0.219 RESID 20 (V): CB 31.772 31.772 31.014 0.758 RESID 20 (V): H 9.190 9.190 8.474 0.716 RESID 21 (G): N 106.034 106.034 106.856 -0.822 RESID 21 (G): C 177.470 177.470 176.257 1.213 RESID 21 (G): CA 47.226 47.226 47.370 -0.144 RESID 21 (G): H 8.117 8.117 7.854 0.263 RESID 22 (E): N 122.282 122.282 121.164 1.118 RESID 22 (E): HA 4.104 4.104 4.113 -0.009 RESID 22 (E): C 178.827 178.827 178.932 -0.105 RESID 22 (E): CA 59.016 59.016 58.729 0.287 RESID 22 (E): CB 29.619 29.619 29.084 0.535 RESID 22 (E): H 8.197 8.197 8.564 -0.367 RESID 23 (S): N 116.812 116.812 116.876 -0.064 RESID 23 (S): HA 4.201 4.201 4.205 -0.004 RESID 23 (S): C 177.084 177.084 176.536 0.548 RESID 23 (S): CA 61.998 61.998 61.582 0.416 RESID 23 (S): CB 62.105 62.105 62.976 -0.871 RESID 23 (S): H 8.285 8.285 8.046 0.239 RESID 24 (Y): N 120.879 120.879 121.127 -0.248 RESID 24 (Y): HA 4.396 4.396 4.410 -0.014 RESID 24 (Y): C 178.846 178.846 177.030 1.816 RESID 24 (Y): CA 61.189 61.189 61.356 -0.167 RESID 24 (Y): CB 37.866 37.866 38.254 -0.388 RESID 24 (Y): H 8.254 8.254 8.111 0.143 RESID 25 (A): N 122.124 122.124 119.470 2.654 RESID 25 (A): HA 4.251 4.251 4.158 0.093 RESID 25 (A): C 178.999 178.999 178.260 0.739 RESID 25 (A): CA 54.608 54.608 54.247 0.361 RESID 25 (A): CB 18.108 18.108 18.958 -0.850 RESID 25 (A): H 8.018 8.018 8.213 -0.195 RESID 26 (K): N 115.251 115.251 117.944 -2.693 RESID 26 (K): HA 4.459 4.459 4.360 0.099 RESID 26 (K): C 176.598 176.598 177.391 -0.793 RESID 26 (K): CA 56.209 56.209 55.978 0.231 RESID 26 (K): CB 33.191 33.191 33.163 0.028 RESID 26 (K): H 7.533 7.533 8.004 -0.471 RESID 27 (S): N 115.400 115.400 116.513 -1.113 RESID 27 (S): HA 4.332 4.332 4.531 -0.199 RESID 27 (S): C 174.768 174.768 173.456 1.312 RESID 27 (S): CA 58.808 58.808 58.051 0.757 RESID 27 (S): CB 63.397 63.397 64.857 -1.460 RESID 27 (S): H 7.570 7.570 8.130 -0.560 RESID 28 (T): N 114.468 114.468 112.945 1.523 RESID 28 (T): HA 4.649 4.649 4.703 -0.054 RESID 28 (T): CA 60.242 60.242 60.798 -0.556 RESID 28 (T): CB 71.544 71.544 70.979 0.565 RESID 28 (T): H 7.725 7.725 8.252 -0.527 RESID 29 (K): HA 4.300 4.300 4.035 0.265 RESID 29 (K): CA 57.974 57.974 59.401 -1.427 RESID 29 (K): CB 32.820 32.820 31.962 0.858 RESID 30 (K): HA 4.154 4.154 4.225 -0.071 RESID 30 (K): CA 58.725 58.725 57.912 0.813 RESID 31 (R): HA 4.533 4.533 4.698 -0.165 RESID 31 (R): CA 56.137 56.137 55.251 0.886 RESID 31 (R): CB 31.003 31.003 30.335 0.667 RESID 32 (H): HA 4.570 4.570 4.309 0.261 RESID 32 (H): C 176.136 176.136 177.191 -1.055 RESID 32 (H): CA 58.689 58.689 58.957 -0.268 RESID 32 (H): CB 30.731 30.731 29.299 1.432 RESID 33 (T): N 111.162 111.162 115.534 -4.372 RESID 33 (T): HA 3.976 3.976 3.634 0.342 RESID 33 (T): C 176.807 176.807 175.561 1.246 RESID 33 (T): CA 65.194 65.194 65.256 -0.062 RESID 33 (T): CB 68.428 68.428 67.908 0.520 RESID 33 (T): H 8.355 8.355 7.679 0.676 RESID 34 (I): N 123.220 123.220 120.842 2.378 RESID 34 (I): HA 4.047 4.047 3.937 0.110 RESID 34 (I): C 176.944 176.944 177.592 -0.648 RESID 34 (I): CA 63.746 63.746 64.343 -0.597 RESID 34 (I): CB 37.905 37.905 36.450 1.455 RESID 34 (I): H 7.824 7.824 7.911 -0.087 RESID 35 (T): N 118.694 118.694 116.551 2.143 RESID 35 (T): HA 4.103 4.103 3.798 0.305 RESID 35 (T): C 175.385 175.385 176.795 -1.410 RESID 35 (T): CA 63.339 63.339 65.669 -2.330 RESID 35 (T): CB 68.428 68.428 67.769 0.659 RESID 35 (T): H 8.053 8.053 7.357 0.696 RESID 36 (V): N 120.252 120.252 122.038 -1.786 RESID 36 (V): HA 3.494 3.494 3.605 -0.111 RESID 36 (V): C 177.667 177.667 177.922 -0.255 RESID 36 (V): CA 66.312 66.312 66.391 -0.079 RESID 36 (V): CB 31.787 31.787 30.683 1.104 RESID 36 (V): H 8.148 8.148 7.964 0.184 RESID 37 (A): N 121.815 121.815 122.275 -0.460 RESID 37 (A): HA 4.168 4.168 4.151 0.017 RESID 37 (A): C 180.404 180.404 179.811 0.593 RESID 37 (A): CA 55.062 55.062 55.201 -0.139 RESID 37 (A): CB 18.114 18.114 18.595 -0.481 RESID 37 (A): H 7.526 7.526 8.153 -0.627 RESID 38 (L): N 122.124 122.124 119.513 2.611 RESID 38 (L): HA 3.574 3.574 3.170 0.404 RESID 38 (L): C 177.815 177.815 178.249 -0.434 RESID 38 (L): CA 57.671 57.671 56.869 0.802 RESID 38 (L): CB 40.383 40.383 41.446 -1.063 RESID 38 (L): H 7.987 7.987 8.054 -0.067 RESID 39 (V): N 119.627 119.627 120.128 -0.501 RESID 39 (V): HA 3.295 3.295 3.450 -0.155 RESID 39 (V): C 178.084 178.084 177.786 0.298 RESID 39 (V): CA 67.710 67.710 66.894 0.816 RESID 39 (V): CB 31.393 31.393 30.820 0.573 RESID 39 (V): H 8.410 8.410 8.556 -0.146 RESID 40 (N): N 117.904 117.904 117.893 0.011 RESID 40 (N): HA 4.528 4.528 4.402 0.126 RESID 40 (N): C 177.814 177.814 177.927 -0.113 RESID 40 (N): CA 56.214 56.214 56.497 -0.283 RESID 40 (N): CB 37.990 37.990 38.014 -0.024 RESID 40 (N): H 8.211 8.211 7.970 0.241 RESID 41 (E): N 122.117 122.117 120.797 1.320 RESID 41 (E): HA 4.330 4.330 4.209 0.121 RESID 41 (E): C 179.186 179.186 178.468 0.718 RESID 41 (E): CA 59.444 59.444 58.647 0.797 RESID 41 (E): CB 28.935 28.935 29.359 -0.424 RESID 41 (E): H 7.895 7.895 7.427 0.468 RESID 42 (L): N 118.997 118.997 119.495 -0.498 RESID 42 (L): HA 4.036 4.036 3.841 0.195 RESID 42 (L): C 179.072 179.072 178.734 0.338 RESID 42 (L): CA 58.028 58.028 58.621 -0.593 RESID 42 (L): CB 41.053 41.053 41.842 -0.789 RESID 42 (L): H 8.915 8.915 8.578 0.337 RESID 43 (N): N 117.439 117.439 115.628 1.811 RESID 43 (N): HA 4.560 4.560 4.481 0.079 RESID 43 (N): C 177.692 177.692 177.056 0.636 RESID 43 (N): CA 56.224 56.224 55.656 0.568 RESID 43 (N): CB 38.241 38.241 38.135 0.106 RESID 43 (N): H 8.436 8.436 8.371 0.065 RESID 44 (N): N 121.188 121.188 120.164 1.024 RESID 44 (N): HA 4.647 4.647 4.497 0.150 RESID 44 (N): C 178.704 178.704 177.258 1.446 RESID 44 (N): CA 56.233 56.233 56.380 -0.147 RESID 44 (N): CB 37.466 37.466 38.695 -1.229 RESID 44 (N): H 8.079 8.079 7.724 0.355 RESID 45 (I): N 124.315 124.315 120.418 3.897 RESID 45 (I): HA 3.985 3.985 3.867 0.118 RESID 45 (I): C 177.925 177.925 178.359 -0.434 RESID 45 (I): CA 65.578 65.578 65.266 0.312 RESID 45 (I): CB 38.903 38.903 37.870 1.033 RESID 45 (I): H 8.533 8.533 8.465 0.068 RESID 46 (K): N 119.624 119.624 120.153 -0.529 RESID 46 (K): HA 3.743 3.743 3.925 -0.182 RESID 46 (K): C 177.699 177.699 178.851 -1.152 RESID 46 (K): CA 60.161 60.161 60.288 -0.127 RESID 46 (K): CB 31.420 31.420 32.258 -0.838 RESID 46 (K): H 8.660 8.660 7.784 0.876 RESID 47 (N): N 116.034 116.034 117.821 -1.787 RESID 47 (N): HA 4.468 4.468 4.445 0.023 RESID 47 (N): C 177.768 177.768 177.631 0.137 RESID 47 (N): CA 56.538 56.538 56.139 0.399 RESID 47 (N): CB 37.882 37.882 38.315 -0.433 RESID 47 (N): H 8.344 8.344 8.255 0.089 RESID 48 (E): N 121.665 121.665 120.675 0.990 RESID 48 (E): HA 4.044 4.044 3.994 0.050 RESID 48 (E): C 179.915 179.915 179.111 0.804 RESID 48 (E): CA 59.444 59.444 59.593 -0.149 RESID 48 (E): CB 29.230 29.230 29.857 -0.627 RESID 48 (E): H 8.301 8.301 8.357 -0.056 RESID 49 (Y): N 117.600 117.600 118.776 -1.176 RESID 49 (Y): HA 3.992 3.992 4.343 -0.351 RESID 49 (Y): C 178.275 178.275 178.277 -0.002 RESID 49 (Y): CA 64.508 64.508 61.144 3.364 RESID 49 (Y): CB 37.881 37.881 38.530 -0.649 RESID 49 (Y): H 8.581 8.581 8.449 0.132 RESID 50 (L): N 122.126 122.126 119.677 2.449 RESID 50 (L): HA 4.181 4.181 3.830 0.351 RESID 50 (L): C 180.089 180.089 178.381 1.708 RESID 50 (L): CA 59.061 59.061 58.522 0.539 RESID 50 (L): CB 40.096 40.096 41.417 -1.321 RESID 50 (L): H 9.207 9.207 8.987 0.220 RESID 51 (N): N 117.124 117.124 117.220 -0.096 RESID 51 (N): HA 4.535 4.535 4.405 0.130 RESID 51 (N): C 177.522 177.522 177.460 0.062 RESID 51 (N): CA 56.240 56.240 56.232 0.008 RESID 51 (N): CB 37.898 37.898 38.421 -0.523 RESID 51 (N): H 7.634 7.634 7.753 -0.119 RESID 52 (K): N 119.154 119.154 120.314 -1.160 RESID 52 (K): HA 4.037 4.037 3.947 0.090 RESID 52 (K): C 179.905 179.905 179.136 0.769 RESID 52 (K): CA 59.803 59.803 59.290 0.513 RESID 52 (K): CB 33.215 33.215 32.224 0.992 RESID 52 (K): H 7.663 7.663 7.305 0.358 RESID 53 (I): N 121.662 121.662 119.643 2.019 RESID 53 (I): HA 3.532 3.532 3.836 -0.304 RESID 53 (I): C 178.489 178.489 177.963 0.526 RESID 53 (I): CA 65.906 65.906 63.553 2.353 RESID 53 (I): CB 38.249 38.249 36.871 1.378 RESID 53 (I): H 8.493 8.493 8.201 0.292 RESID 54 (V): N 119.477 119.477 119.330 0.147 RESID 54 (V): HA 3.647 3.647 3.845 -0.198 RESID 54 (V): C 176.683 176.683 177.272 -0.589 RESID 54 (V): CA 66.643 66.643 64.154 2.489 RESID 54 (V): CB 31.448 31.448 31.998 -0.551 RESID 54 (V): H 7.598 7.598 8.033 -0.435 RESID 55 (E): N 114.467 114.467 118.908 -4.441 RESID 55 (E): HA 4.281 4.281 4.155 0.126 RESID 55 (E): C 176.914 176.914 176.413 0.501 RESID 55 (E): CA 56.195 56.195 57.469 -1.274 RESID 55 (E): CB 30.354 30.354 29.695 0.659 RESID 55 (E): H 7.064 7.064 7.716 -0.652 RESID 56 (S): N 116.806 116.806 112.623 4.183 RESID 56 (S): HA 4.435 4.435 4.397 0.038 RESID 56 (S): C 175.566 175.566 173.911 1.655 RESID 56 (S): CA 60.163 60.163 58.869 1.294 RESID 56 (S): CB 64.439 64.439 63.974 0.465 RESID 56 (S): H 7.504 7.504 7.290 0.214 RESID 57 (T): N 111.347 111.347 119.136 -7.789 RESID 57 (T): HA 4.539 4.539 4.536 0.003 RESID 57 (T): C 174.424 174.424 173.307 1.117 RESID 57 (T): CA 61.518 61.518 61.029 0.489 RESID 57 (T): CB 70.377 70.377 68.569 1.808 RESID 57 (T): H 9.083 9.083 8.555 0.528 RESID 58 (S): N 115.415 115.415 118.872 -3.457 RESID 58 (S): HA 5.059 5.059 4.833 0.226 RESID 58 (S): C 174.278 174.278 174.514 -0.236 RESID 58 (S): CA 56.928 56.928 56.835 0.093 RESID 58 (S): CB 66.570 66.570 64.929 1.641 RESID 58 (S): H 7.689 7.689 7.753 -0.064 RESID 59 (E): N 124.305 124.305 128.122 -3.817 RESID 59 (E): HA 3.990 3.990 3.882 0.108 RESID 59 (E): C 179.113 179.113 177.777 1.336 RESID 59 (E): CA 60.159 60.159 59.816 0.343 RESID 59 (E): CB 29.616 29.616 28.852 0.764 RESID 59 (E): H 9.719 9.719 9.086 0.633 RESID 60 (S): N 115.406 115.406 115.245 0.161 RESID 60 (S): HA 4.249 4.249 4.106 0.143 RESID 60 (S): C 177.307 177.307 176.881 0.426 RESID 60 (S): CA 61.259 61.259 60.844 0.415 RESID 60 (S): CB 61.960 61.960 62.972 -1.012 RESID 60 (S): H 8.614 8.614 8.011 0.603 RESID 61 (Q): N 121.656 121.656 122.725 -1.069 RESID 61 (Q): HA 4.107 4.107 4.112 -0.005 RESID 61 (Q): C 178.777 178.777 178.461 0.316 RESID 61 (Q): CA 58.743 58.743 58.675 0.068 RESID 61 (Q): CB 28.900 28.900 27.969 0.931 RESID 61 (Q): H 7.669 7.669 8.057 -0.388 RESID 62 (L): N 118.689 118.689 120.167 -1.478 RESID 62 (L): HA 4.035 4.035 3.822 0.213 RESID 62 (L): C 178.363 178.363 179.076 -0.713 RESID 62 (L): CA 58.725 58.725 58.221 0.504 RESID 62 (L): CB 41.836 41.836 41.597 0.239 RESID 62 (L): H 7.736 7.736 8.514 -0.778 RESID 63 (Q): N 117.441 117.441 117.402 0.039 RESID 63 (Q): HA 4.078 4.078 4.029 0.049 RESID 63 (Q): C 179.312 179.312 178.674 0.638 RESID 63 (Q): CA 59.062 59.062 58.643 0.419 RESID 63 (Q): CB 27.819 27.819 28.885 -1.066 RESID 63 (Q): H 7.943 7.943 7.592 0.351 RESID 64 (I): N 120.406 120.406 120.377 0.029 RESID 64 (I): HA 3.809 3.809 3.859 -0.050 RESID 64 (I): C 178.734 178.734 177.971 0.763 RESID 64 (I): CA 64.722 64.722 62.033 2.688 RESID 64 (I): CB 37.971 37.971 36.769 1.202 RESID 64 (I): H 7.544 7.544 8.091 -0.547 RESID 65 (L): N 120.247 120.247 119.986 0.261 RESID 65 (L): HA 4.212 4.212 4.013 0.199 RESID 65 (L): C 179.685 179.685 179.014 0.671 RESID 65 (L): CA 58.004 58.004 58.092 -0.088 RESID 65 (L): CB 42.553 42.553 41.318 1.235 RESID 65 (L): H 8.361 8.361 8.658 -0.297 RESID 66 (M): N 118.685 118.685 117.887 0.798 RESID 66 (M): HA 3.918 3.918 4.042 -0.124 RESID 66 (M): C 178.906 178.906 178.746 0.160 RESID 66 (M): CA 59.467 59.467 59.025 0.442 RESID 66 (M): CB 33.519 33.519 32.233 1.286 RESID 66 (M): H 8.458 8.458 7.440 1.018 RESID 67 (M): N 118.685 118.685 118.354 0.331 RESID 67 (M): HA 4.098 4.098 4.024 0.074 RESID 67 (M): C 178.781 178.781 178.294 0.487 RESID 67 (M): CA 58.379 58.379 58.386 -0.007 RESID 67 (M): CB 32.031 32.031 31.251 0.780 RESID 67 (M): H 7.559 7.559 7.598 -0.039 RESID 68 (E): N 122.128 122.128 119.540 2.588 RESID 68 (E): HA 3.990 3.990 3.965 0.025 RESID 68 (E): C 178.803 178.803 179.100 -0.297 RESID 68 (E): CA 59.459 59.459 59.645 -0.186 RESID 68 (E): CB 30.706 30.706 29.223 1.483 RESID 68 (E): H 8.895 8.895 8.603 0.292 RESID 69 (S): N 114.769 114.769 115.030 -0.261 RESID 69 (S): HA 2.872 2.872 3.437 -0.565 RESID 69 (S): C 175.801 175.801 176.587 -0.786 RESID 69 (S): CA 62.000 62.000 61.357 0.643 RESID 69 (S): CB 62.282 62.282 62.564 -0.282 RESID 69 (S): H 8.161 8.161 8.096 0.065 RESID 70 (R): N 120.552 120.552 122.308 -1.756 RESID 70 (R): HA 3.744 3.744 3.735 0.009 RESID 70 (R): C 177.654 177.654 178.622 -0.968 RESID 70 (R): CA 59.793 59.793 59.290 0.503 RESID 70 (R): CB 29.974 29.974 29.659 0.315 RESID 70 (R): H 6.945 6.945 7.896 -0.951 RESID 71 (S): N 113.064 113.064 116.019 -2.955 RESID 71 (S): HA 4.275 4.275 3.999 0.276 RESID 71 (S): C 177.491 177.491 176.309 1.182 RESID 71 (S): CA 61.571 61.571 62.282 -0.711 RESID 71 (S): CB 62.710 62.710 62.827 -0.117 RESID 71 (S): H 7.721 7.721 8.283 -0.562 RESID 72 (K): N 121.657 121.657 121.705 -0.048 RESID 72 (K): HA 4.170 4.170 4.018 0.152 RESID 72 (K): C 180.429 180.429 179.150 1.279 RESID 72 (K): CA 58.725 58.725 59.309 -0.584 RESID 72 (K): CB 32.131 32.131 32.387 -0.256 RESID 72 (K): H 8.414 8.414 7.330 1.084 RESID 73 (V): N 123.222 123.222 120.527 2.695 RESID 73 (V): HA 3.598 3.598 3.649 -0.051 RESID 73 (V): C 176.929 176.929 177.623 -0.694 RESID 73 (V): CA 66.975 66.975 67.126 -0.151 RESID 73 (V): CB 31.704 31.704 31.767 -0.063 RESID 73 (V): H 8.421 8.421 8.293 0.128 RESID 74 (D): N 120.101 120.101 119.365 0.736 RESID 74 (D): HA 4.393 4.393 4.455 -0.062 RESID 74 (D): C 180.001 180.001 178.433 1.568 RESID 74 (D): CA 57.324 57.324 57.264 0.061 RESID 74 (D): CB 39.326 39.326 40.980 -1.654 RESID 74 (D): H 8.674 8.674 8.515 0.159 RESID 75 (E): N 121.349 121.349 120.468 0.881 RESID 75 (E): HA 4.113 4.113 4.010 0.103 RESID 75 (E): C 178.732 178.732 178.504 0.228 RESID 75 (E): CA 59.083 59.083 59.615 -0.532 RESID 75 (E): CB 29.975 29.975 29.755 0.220 RESID 75 (E): H 8.475 8.475 8.271 0.204 RESID 76 (A): N 124.160 124.160 121.791 2.369 RESID 76 (A): HA 4.281 4.281 4.173 0.108 RESID 76 (A): C 179.906 179.906 179.828 0.078 RESID 76 (A): CA 55.530 55.530 55.131 0.399 RESID 76 (A): CB 17.424 17.424 18.461 -1.037 RESID 76 (A): H 7.944 7.944 7.872 0.072 RESID 77 (V): N 117.439 117.439 119.248 -1.809 RESID 77 (V): HA 3.644 3.644 3.511 0.133 RESID 77 (V): C 178.784 178.784 178.020 0.764 RESID 77 (V): CA 66.958 66.958 67.050 -0.092 RESID 77 (V): CB 31.807 31.807 31.551 0.256 RESID 77 (V): H 8.204 8.204 7.955 0.249 RESID 78 (S): N 113.687 113.687 114.131 -0.444 RESID 78 (S): HA 4.266 4.266 4.132 0.134 RESID 78 (S): C 176.762 176.762 176.560 0.202 RESID 78 (S): CA 61.241 61.241 61.131 0.110 RESID 78 (S): CB 62.678 62.678 62.872 -0.194 RESID 78 (S): H 7.935 7.935 7.753 0.182 RESID 79 (K): N 121.029 121.029 120.669 0.360 RESID 79 (K): HA 4.070 4.070 4.079 -0.009 RESID 79 (K): C 178.135 178.135 178.663 -0.528 RESID 79 (K): CA 58.723 58.723 59.029 -0.306 RESID 79 (K): CB 32.489 32.489 32.573 -0.084 RESID 79 (K): H 7.989 7.989 8.321 -0.332 RESID 80 (F): N 117.437 117.437 116.085 1.352 RESID 80 (F): HA 4.490 4.490 4.586 -0.096 RESID 80 (F): C 176.236 176.236 176.097 0.139 RESID 80 (F): CA 59.444 59.444 58.784 0.660 RESID 80 (F): CB 40.032 40.032 39.708 0.324 RESID 80 (F): H 7.838 7.838 7.754 0.084 RESID 81 (E): N 120.092 120.092 117.831 2.261 RESID 81 (E): HA 4.290 4.290 4.217 0.073 RESID 81 (E): C 175.715 175.715 176.801 -1.086 RESID 81 (E): CA 56.928 56.928 58.059 -1.131 RESID 81 (E): CB 29.997 29.997 30.016 -0.019 RESID 81 (E): H 7.864 7.864 8.087 -0.223 N HA C CA CB H RESID 3 (S): 1.251 0.166 0.933 -0.747 -0.412 -0.242 RESID 4 (E): -0.490 -0.022 1.492 -0.276 -0.959 0.974 RESID 5 (R): 2.361 -0.210 -0.275 1.482 0.820 0.346 RESID 6 (D): -0.970 -0.005 0.546 0.663 0.051 -0.721 RESID 7 (K): -0.099 0.142 0.054 -0.160 0.458 -0.017 RESID 8 (A): 1.062 0.346 -0.715 0.136 0.989 -0.406 RESID 9 (R): 0.678 -0.288 -0.697 0.627 0.167 0.336 RESID 10 (K): -1.478 0.066 -0.453 0.534 0.670 -0.829 RESID 11 (E): -1.032 -0.036 1.086 0.198 -0.155 -0.305 RESID 12 (V): 3.907 -0.016 0.255 0.759 0.389 0.563 RESID 13 (E): -3.517 -0.101 1.223 0.159 0.645 -0.024 RESID 14 (E): -1.262 -0.008 0.048 0.357 0.148 0.542 RESID 15 (Y): 1.264 0.205 -0.008 0.341 -0.489 0.003 RESID 16 (V): -2.522 -0.065 -0.359 1.101 -0.447 -0.488 RESID 17 (K): -0.117 -0.096 1.322 1.059 1.283 0.134 RESID 18 (K): 0.125 0.011 0.748 -0.415 -0.275 0.031 RESID 19 (I): 1.291 -0.005 -6.342 -1.767 -0.892 -0.224 RESID 20 (V): 3.587 -0.284 -0.182 0.219 0.758 0.716 RESID 21 (G): -0.822 ----- 1.213 -0.144 ----- 0.263 RESID 22 (E): 1.118 -0.009 -0.105 0.287 0.535 -0.367 RESID 23 (S): -0.064 -0.004 0.548 0.416 -0.871 0.239 RESID 24 (Y): -0.248 -0.014 1.816 -0.167 -0.388 0.143 RESID 25 (A): 2.654 0.093 0.739 0.361 -0.850 -0.195 RESID 26 (K): -2.693 0.099 -0.793 0.231 0.028 -0.471 RESID 27 (S): -1.113 -0.199 1.312 0.757 -1.460 -0.560 RESID 28 (T): 1.523 -0.054 ----- -0.556 0.565 -0.527 RESID 29 (K): ----- 0.265 ----- -1.427 0.858 ----- RESID 30 (K): ----- -0.071 ----- 0.813 ----- ----- RESID 31 (R): ----- -0.165 ----- 0.886 0.667 ----- RESID 32 (H): ----- 0.261 -1.055 -0.268 1.432 ----- RESID 33 (T): -4.372 0.342 1.246 -0.062 0.520 0.676 RESID 34 (I): 2.378 0.110 -0.648 -0.597 1.455 -0.087 RESID 35 (T): 2.143 0.305 -1.410 -2.330 0.659 0.696 RESID 36 (V): -1.786 -0.111 -0.255 -0.079 1.104 0.184 RESID 37 (A): -0.460 0.017 0.593 -0.139 -0.481 -0.627 RESID 38 (L): 2.611 0.404 -0.434 0.802 -1.063 -0.067 RESID 39 (V): -0.501 -0.155 0.298 0.816 0.573 -0.146 RESID 40 (N): 0.011 0.126 -0.113 -0.283 -0.024 0.241 RESID 41 (E): 1.320 0.121 0.718 0.797 -0.424 0.468 RESID 42 (L): -0.498 0.195 0.338 -0.593 -0.789 0.337 RESID 43 (N): 1.811 0.079 0.636 0.568 0.106 0.065 RESID 44 (N): 1.024 0.150 1.446 -0.147 -1.229 0.355 RESID 45 (I): 3.897 0.118 -0.434 0.312 1.033 0.068 RESID 46 (K): -0.529 -0.182 -1.152 -0.127 -0.838 0.876 RESID 47 (N): -1.787 0.023 0.137 0.399 -0.433 0.089 RESID 48 (E): 0.990 0.050 0.804 -0.149 -0.627 -0.056 RESID 49 (Y): -1.176 -0.351 -0.002 3.364 -0.649 0.132 RESID 50 (L): 2.449 0.351 1.708 0.539 -1.321 0.220 RESID 51 (N): -0.096 0.130 0.062 0.008 -0.523 -0.119 RESID 52 (K): -1.160 0.090 0.769 0.513 0.992 0.358 RESID 53 (I): 2.019 -0.304 0.526 2.353 1.378 0.292 RESID 54 (V): 0.147 -0.198 -0.589 2.489 -0.551 -0.435 RESID 55 (E): -4.441 0.126 0.501 -1.274 0.659 -0.652 RESID 56 (S): 4.183 0.038 1.655 1.294 0.465 0.214 RESID 57 (T): -7.789 0.003 1.117 0.489 1.808 0.528 RESID 58 (S): -3.457 0.226 -0.236 0.093 1.641 -0.064 RESID 59 (E): -3.817 0.108 1.336 0.343 0.764 0.633 RESID 60 (S): 0.161 0.143 0.426 0.415 -1.012 0.603 RESID 61 (Q): -1.069 -0.005 0.316 0.068 0.931 -0.388 RESID 62 (L): -1.478 0.213 -0.713 0.504 0.239 -0.778 RESID 63 (Q): 0.039 0.049 0.638 0.419 -1.066 0.351 RESID 64 (I): 0.029 -0.050 0.763 2.688 1.202 -0.547 RESID 65 (L): 0.261 0.199 0.671 -0.088 1.235 -0.297 RESID 66 (M): 0.798 -0.124 0.160 0.442 1.286 1.018 RESID 67 (M): 0.331 0.074 0.487 -0.007 0.780 -0.039 RESID 68 (E): 2.588 0.025 -0.297 -0.186 1.483 0.292 RESID 69 (S): -0.261 -0.565 -0.786 0.643 -0.282 0.065 RESID 70 (R): -1.756 0.009 -0.968 0.503 0.315 -0.951 RESID 71 (S): -2.955 0.276 1.182 -0.711 -0.117 -0.562 RESID 72 (K): -0.048 0.152 1.279 -0.584 -0.256 1.084 RESID 73 (V): 2.695 -0.051 -0.694 -0.151 -0.063 0.128 RESID 74 (D): 0.736 -0.062 1.568 0.061 -1.654 0.159 RESID 75 (E): 0.881 0.103 0.228 -0.532 0.220 0.204 RESID 76 (A): 2.369 0.108 0.078 0.399 -1.037 0.072 RESID 77 (V): -1.809 0.133 0.764 -0.092 0.256 0.249 RESID 78 (S): -0.444 0.134 0.202 0.110 -0.194 0.182 RESID 79 (K): 0.360 -0.009 -0.528 -0.306 -0.084 -0.332 RESID 80 (F): 1.352 -0.096 0.139 0.660 0.324 0.084 RESID 81 (E): 2.261 0.073 -1.086 -1.131 -0.019 -0.223 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 76 Average Difference: -0.024 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 81 Average Difference: -0.041 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 76 Average Difference: -0.204 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 80 Average Difference: -0.225 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 78 Average Difference: -0.126 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 76 Average Difference: -0.039 +/- 0.451 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.412 -0.451 RESID 2 (D): HA 4.440 4.440 4.557 -0.117 RESID 2 (D): C 178.594 178.594 177.471 1.123 RESID 2 (D): CA 57.997 57.997 55.674 2.323 RESID 2 (D): CB 40.098 40.098 41.205 -1.107 RESID 2 (D): H 8.260 8.260 8.338 -0.078 RESID 3 (S): N 115.401 115.401 116.403 -1.002 RESID 3 (S): HA 4.358 4.358 4.168 0.190 RESID 3 (S): C 177.657 177.657 176.524 1.133 RESID 3 (S): CA 60.656 60.656 61.422 -0.766 RESID 3 (S): CB 62.319 62.319 62.951 -0.632 RESID 3 (S): H 8.112 8.112 8.310 -0.198 RESID 4 (E): N 122.287 122.287 121.049 1.238 RESID 4 (E): HA 4.045 4.045 4.006 0.039 RESID 4 (E): C 180.035 180.035 178.086 1.949 RESID 4 (E): CA 59.072 59.072 59.498 -0.426 RESID 4 (E): CB 28.538 28.538 29.477 -0.939 RESID 4 (E): H 8.472 8.472 8.916 -0.444 RESID 5 (R): N 121.026 121.026 117.289 3.737 RESID 5 (R): HA 3.894 3.894 4.282 -0.388 RESID 5 (R): C 178.298 178.298 178.347 -0.049 RESID 5 (R): CA 60.564 60.564 58.561 2.003 RESID 5 (R): CB 30.681 30.681 30.041 0.640 RESID 5 (R): H 8.771 8.771 7.597 1.174 RESID 6 (D): N 119.775 119.775 121.332 -1.557 RESID 6 (D): HA 4.455 4.455 4.368 0.087 RESID 6 (D): C 178.676 178.676 178.038 0.638 RESID 6 (D): CA 57.956 57.956 58.293 -0.337 RESID 6 (D): CB 40.774 40.774 41.076 -0.302 RESID 6 (D): H 7.889 7.889 8.502 -0.613 RESID 7 (K): N 119.937 119.937 118.918 1.019 RESID 7 (K): HA 4.014 4.014 4.063 -0.049 RESID 7 (K): C 178.977 178.977 178.548 0.429 RESID 7 (K): CA 59.793 59.793 59.458 0.335 RESID 7 (K): CB 32.850 32.850 32.167 0.683 RESID 7 (K): H 7.950 7.950 8.379 -0.429 RESID 8 (A): N 122.436 122.436 122.757 -0.321 RESID 8 (A): HA 4.478 4.478 4.106 0.372 RESID 8 (A): C 178.764 178.764 179.648 -0.884 RESID 8 (A): CA 55.168 55.168 54.979 0.189 RESID 8 (A): CB 19.502 19.502 18.518 0.984 RESID 8 (A): H 7.976 7.976 7.663 0.313 RESID 9 (R): N 118.059 118.059 117.365 0.694 RESID 9 (R): HA 3.801 3.801 3.999 -0.198 RESID 9 (R): C 177.874 177.874 178.099 -0.225 RESID 9 (R): CA 59.794 59.794 59.132 0.662 RESID 9 (R): CB 29.989 29.989 29.896 0.093 RESID 9 (R): H 8.489 8.489 8.369 0.120 RESID 10 (K): N 118.064 118.064 120.605 -2.541 RESID 10 (K): HA 4.138 4.138 4.122 0.016 RESID 10 (K): C 178.619 178.619 178.890 -0.271 RESID 10 (K): CA 59.421 59.421 58.653 0.768 RESID 10 (K): CB 32.467 32.467 31.864 0.603 RESID 10 (K): H 7.833 7.833 8.315 -0.482 RESID 11 (E): N 118.845 118.845 119.362 -0.517 RESID 11 (E): HA 4.107 4.107 4.087 0.020 RESID 11 (E): C 180.137 180.137 178.916 1.221 RESID 11 (E): CA 59.803 59.803 59.423 0.380 RESID 11 (E): CB 29.248 29.248 29.412 -0.164 RESID 11 (E): H 7.991 7.991 8.339 -0.348 RESID 12 (V): N 120.562 120.562 115.749 4.813 RESID 12 (V): HA 3.851 3.851 3.952 -0.101 RESID 12 (V): C 178.182 178.182 177.754 0.428 RESID 12 (V): CA 66.625 66.625 65.676 0.949 RESID 12 (V): CB 31.784 31.784 31.209 0.575 RESID 12 (V): H 8.173 8.173 7.350 0.823 RESID 13 (E): N 117.912 117.912 122.323 -4.411 RESID 13 (E): HA 3.841 3.841 3.931 -0.090 RESID 13 (E): C 179.959 179.959 178.752 1.207 RESID 13 (E): CA 60.498 60.498 60.464 0.034 RESID 13 (E): CB 30.014 30.014 29.485 0.529 RESID 13 (E): H 8.624 8.624 8.845 -0.221 RESID 14 (E): N 117.909 117.909 118.589 -0.680 RESID 14 (E): HA 4.025 4.025 4.098 -0.073 RESID 14 (E): C 179.020 179.020 178.999 0.021 RESID 14 (E): CA 59.442 59.442 58.843 0.599 RESID 14 (E): CB 29.257 29.257 28.994 0.263 RESID 14 (E): H 8.904 8.904 8.576 0.328 RESID 15 (Y): N 122.592 122.592 121.229 1.363 RESID 15 (Y): HA 4.359 4.359 4.317 0.042 RESID 15 (Y): C 177.581 177.581 177.066 0.515 RESID 15 (Y): CA 62.430 62.430 60.345 2.085 RESID 15 (Y): CB 38.541 38.541 39.082 -0.541 RESID 15 (Y): H 8.170 8.170 7.700 0.470 RESID 16 (V): N 116.497 116.497 119.554 -3.057 RESID 16 (V): HA 3.386 3.386 3.260 0.126 RESID 16 (V): C 177.221 177.221 177.537 -0.316 RESID 16 (V): CA 68.053 68.053 67.246 0.807 RESID 16 (V): CB 31.427 31.427 31.775 -0.348 RESID 16 (V): H 7.953 7.953 8.565 -0.612 RESID 17 (K): N 118.530 118.530 118.034 0.496 RESID 17 (K): HA 3.922 3.922 4.000 -0.078 RESID 17 (K): C 179.742 179.742 178.343 1.399 RESID 17 (K): CA 60.145 60.145 59.621 0.524 RESID 17 (K): CB 32.827 32.827 31.913 0.913 RESID 17 (K): H 8.274 8.274 8.366 -0.092 RESID 18 (K): N 121.031 121.031 120.917 0.114 RESID 18 (K): HA 4.018 4.018 4.152 -0.134 RESID 18 (K): C 178.962 178.962 178.465 0.497 RESID 18 (K): CA 59.085 59.085 59.306 -0.221 RESID 18 (K): CB 32.132 32.132 32.575 -0.443 RESID 18 (K): H 7.946 7.946 7.251 0.695 RESID 19 (I): N 120.718 120.718 120.462 0.256 RESID 19 (I): HA 3.727 3.727 3.720 0.007 RESID 19 (I): C 172.120 172.120 178.398 -6.278 RESID 19 (I): CA 62.128 62.128 64.324 -2.196 RESID 19 (I): CB 35.988 35.988 36.723 -0.735 RESID 19 (I): H 7.796 7.796 8.325 -0.529 RESID 20 (V): N 124.792 124.792 119.938 4.854 RESID 20 (V): HA 3.312 3.312 3.670 -0.358 RESID 20 (V): C 177.873 177.873 178.740 -0.867 RESID 20 (V): CA 67.738 67.738 66.804 0.934 RESID 20 (V): CB 31.772 31.772 30.806 0.966 RESID 20 (V): H 9.190 9.190 8.585 0.605 RESID 21 (G): N 106.034 106.034 107.821 -1.787 RESID 21 (G): C 177.470 177.470 176.480 0.990 RESID 21 (G): CA 47.226 47.226 47.287 -0.061 RESID 21 (G): H 8.117 8.117 8.314 -0.197 RESID 22 (E): N 122.282 122.282 121.098 1.184 RESID 22 (E): HA 4.104 4.104 4.167 -0.063 RESID 22 (E): C 178.827 178.827 179.028 -0.201 RESID 22 (E): CA 59.016 59.016 58.988 0.028 RESID 22 (E): CB 29.619 29.619 29.338 0.281 RESID 22 (E): H 8.197 8.197 8.555 -0.358 RESID 23 (S): N 116.812 116.812 115.998 0.814 RESID 23 (S): HA 4.201 4.201 4.134 0.067 RESID 23 (S): C 177.084 177.084 176.244 0.840 RESID 23 (S): CA 61.998 61.998 62.178 -0.180 RESID 23 (S): CB 62.105 62.105 62.541 -0.436 RESID 23 (S): H 8.285 8.285 8.122 0.163 RESID 24 (Y): N 120.879 120.879 120.966 -0.087 RESID 24 (Y): HA 4.396 4.396 4.287 0.109 RESID 24 (Y): C 178.846 178.846 176.013 2.833 RESID 24 (Y): CA 61.189 61.189 60.501 0.688 RESID 24 (Y): CB 37.866 37.866 37.821 0.045 RESID 24 (Y): H 8.254 8.254 7.564 0.690 RESID 25 (A): N 122.124 122.124 120.064 2.060 RESID 25 (A): HA 4.251 4.251 4.198 0.053 RESID 25 (A): C 178.999 178.999 178.642 0.357 RESID 25 (A): CA 54.608 54.608 53.672 0.936 RESID 25 (A): CB 18.108 18.108 19.198 -1.090 RESID 25 (A): H 8.018 8.018 7.673 0.345 RESID 26 (K): N 115.251 115.251 116.870 -1.619 RESID 26 (K): HA 4.459 4.459 4.237 0.223 RESID 26 (K): C 176.598 176.598 177.129 -0.531 RESID 26 (K): CA 56.209 56.209 57.203 -0.994 RESID 26 (K): CB 33.191 33.191 32.822 0.369 RESID 26 (K): H 7.533 7.533 7.974 -0.441 RESID 27 (S): N 115.400 115.400 116.035 -0.635 RESID 27 (S): HA 4.332 4.332 4.634 -0.302 RESID 27 (S): C 174.768 174.768 173.536 1.232 RESID 27 (S): CA 58.808 58.808 58.008 0.799 RESID 27 (S): CB 63.397 63.397 65.236 -1.839 RESID 27 (S): H 7.570 7.570 7.470 0.100 RESID 28 (T): N 114.468 114.468 117.896 -3.428 RESID 28 (T): HA 4.649 4.649 4.524 0.125 RESID 28 (T): CA 60.242 60.242 61.757 -1.515 RESID 28 (T): CB 71.544 71.544 70.214 1.330 RESID 28 (T): H 7.725 7.725 8.338 -0.613 RESID 29 (K): HA 4.300 4.300 3.985 0.315 RESID 29 (K): CA 57.974 57.974 60.246 -2.272 RESID 29 (K): CB 32.820 32.820 32.148 0.672 RESID 30 (K): HA 4.154 4.154 4.075 0.079 RESID 30 (K): CA 58.725 58.725 57.297 1.427 RESID 31 (R): HA 4.533 4.533 4.567 -0.034 RESID 31 (R): CA 56.137 56.137 54.056 2.080 RESID 31 (R): CB 31.003 31.003 30.076 0.927 RESID 32 (H): HA 4.570 4.570 4.411 0.159 RESID 32 (H): C 176.136 176.136 176.626 -0.490 RESID 32 (H): CA 58.689 58.689 58.097 0.592 RESID 32 (H): CB 30.731 30.731 28.521 2.210 RESID 33 (T): N 111.162 111.162 117.167 -6.005 RESID 33 (T): HA 3.976 3.976 3.977 -0.001 RESID 33 (T): C 176.807 176.807 176.519 0.288 RESID 33 (T): CA 65.194 65.194 66.198 -1.004 RESID 33 (T): CB 68.428 68.428 68.349 0.079 RESID 33 (T): H 8.355 8.355 7.852 0.503 RESID 34 (I): N 123.220 123.220 121.190 2.030 RESID 34 (I): HA 4.047 4.047 3.825 0.222 RESID 34 (I): C 176.944 176.944 177.205 -0.261 RESID 34 (I): CA 63.746 63.746 64.987 -1.242 RESID 34 (I): CB 37.905 37.905 37.878 0.027 RESID 34 (I): H 7.824 7.824 8.175 -0.351 RESID 35 (T): N 118.694 118.694 115.288 3.406 RESID 35 (T): HA 4.103 4.103 3.838 0.265 RESID 35 (T): C 175.385 175.385 176.299 -0.914 RESID 35 (T): CA 63.339 63.339 65.900 -2.561 RESID 35 (T): CB 68.428 68.428 67.907 0.521 RESID 35 (T): H 8.053 8.053 7.544 0.509 RESID 36 (V): N 120.252 120.252 121.683 -1.431 RESID 36 (V): HA 3.494 3.494 3.572 -0.078 RESID 36 (V): C 177.667 177.667 177.454 0.213 RESID 36 (V): CA 66.312 66.312 66.910 -0.598 RESID 36 (V): CB 31.787 31.787 31.085 0.702 RESID 36 (V): H 8.148 8.148 8.301 -0.153 RESID 37 (A): N 121.815 121.815 122.561 -0.746 RESID 37 (A): HA 4.168 4.168 4.049 0.119 RESID 37 (A): C 180.404 180.404 179.188 1.216 RESID 37 (A): CA 55.062 55.062 55.009 0.053 RESID 37 (A): CB 18.114 18.114 18.267 -0.153 RESID 37 (A): H 7.526 7.526 7.343 0.183 RESID 38 (L): N 122.124 122.124 119.203 2.921 RESID 38 (L): HA 3.574 3.574 3.369 0.205 RESID 38 (L): C 177.815 177.815 178.549 -0.734 RESID 38 (L): CA 57.671 57.671 57.063 0.608 RESID 38 (L): CB 40.383 40.383 41.358 -0.975 RESID 38 (L): H 7.987 7.987 7.659 0.328 RESID 39 (V): N 119.627 119.627 119.564 0.063 RESID 39 (V): HA 3.295 3.295 3.417 -0.122 RESID 39 (V): C 178.084 178.084 177.714 0.370 RESID 39 (V): CA 67.710 67.710 67.454 0.257 RESID 39 (V): CB 31.393 31.393 31.290 0.103 RESID 39 (V): H 8.410 8.410 8.516 -0.106 RESID 40 (N): N 117.904 117.904 117.565 0.339 RESID 40 (N): HA 4.528 4.528 4.393 0.135 RESID 40 (N): C 177.814 177.814 177.730 0.084 RESID 40 (N): CA 56.214 56.214 56.494 -0.280 RESID 40 (N): CB 37.990 37.990 38.385 -0.395 RESID 40 (N): H 8.211 8.211 7.732 0.479 RESID 41 (E): N 122.117 122.117 121.857 0.260 RESID 41 (E): HA 4.330 4.330 4.131 0.199 RESID 41 (E): C 179.186 179.186 178.808 0.378 RESID 41 (E): CA 59.444 59.444 59.453 -0.009 RESID 41 (E): CB 28.935 28.935 29.781 -0.846 RESID 41 (E): H 7.895 7.895 7.960 -0.065 RESID 42 (L): N 118.997 118.997 118.981 0.016 RESID 42 (L): HA 4.036 4.036 3.857 0.179 RESID 42 (L): C 179.072 179.072 178.903 0.169 RESID 42 (L): CA 58.028 58.028 58.139 -0.111 RESID 42 (L): CB 41.053 41.053 41.572 -0.519 RESID 42 (L): H 8.915 8.915 8.476 0.439 RESID 43 (N): N 117.439 117.439 117.409 0.030 RESID 43 (N): HA 4.560 4.560 4.422 0.138 RESID 43 (N): C 177.692 177.692 177.570 0.122 RESID 43 (N): CA 56.224 56.224 56.445 -0.221 RESID 43 (N): CB 38.241 38.241 37.969 0.272 RESID 43 (N): H 8.436 8.436 8.542 -0.106 RESID 44 (N): N 121.188 121.188 119.810 1.378 RESID 44 (N): HA 4.647 4.647 4.618 0.029 RESID 44 (N): C 178.704 178.704 177.557 1.147 RESID 44 (N): CA 56.233 56.233 55.734 0.499 RESID 44 (N): CB 37.466 37.466 38.456 -0.990 RESID 44 (N): H 8.079 8.079 7.686 0.393 RESID 45 (I): N 124.315 124.315 121.114 3.201 RESID 45 (I): HA 3.985 3.985 3.736 0.249 RESID 45 (I): C 177.925 177.925 178.129 -0.204 RESID 45 (I): CA 65.578 65.578 65.758 -0.180 RESID 45 (I): CB 38.903 38.903 37.758 1.145 RESID 45 (I): H 8.533 8.533 8.320 0.213 RESID 46 (K): N 119.624 119.624 119.966 -0.342 RESID 46 (K): HA 3.743 3.743 3.907 -0.164 RESID 46 (K): C 177.699 177.699 178.979 -1.280 RESID 46 (K): CA 60.161 60.161 60.158 0.003 RESID 46 (K): CB 31.420 31.420 32.252 -0.832 RESID 46 (K): H 8.660 8.660 8.082 0.578 RESID 47 (N): N 116.034 116.034 117.731 -1.697 RESID 47 (N): HA 4.468 4.468 4.526 -0.058 RESID 47 (N): C 177.768 177.768 177.503 0.265 RESID 47 (N): CA 56.538 56.538 55.959 0.579 RESID 47 (N): CB 37.882 37.882 38.371 -0.489 RESID 47 (N): H 8.344 8.344 8.211 0.133 RESID 48 (E): N 121.665 121.665 121.231 0.434 RESID 48 (E): HA 4.044 4.044 3.986 0.058 RESID 48 (E): C 179.915 179.915 179.041 0.874 RESID 48 (E): CA 59.444 59.444 59.844 -0.400 RESID 48 (E): CB 29.230 29.230 29.801 -0.571 RESID 48 (E): H 8.301 8.301 8.483 -0.182 RESID 49 (Y): N 117.600 117.600 118.883 -1.283 RESID 49 (Y): HA 3.992 3.992 4.303 -0.311 RESID 49 (Y): C 178.275 178.275 178.328 -0.053 RESID 49 (Y): CA 64.508 64.508 61.373 3.135 RESID 49 (Y): CB 37.881 37.881 38.481 -0.600 RESID 49 (Y): H 8.581 8.581 8.173 0.408 RESID 50 (L): N 122.126 122.126 120.523 1.603 RESID 50 (L): HA 4.181 4.181 3.791 0.390 RESID 50 (L): C 180.089 180.089 178.656 1.433 RESID 50 (L): CA 59.061 59.061 58.759 0.302 RESID 50 (L): CB 40.096 40.096 41.575 -1.479 RESID 50 (L): H 9.207 9.207 8.790 0.417 RESID 51 (N): N 117.124 117.124 117.121 0.003 RESID 51 (N): HA 4.535 4.535 4.407 0.128 RESID 51 (N): C 177.522 177.522 177.526 -0.004 RESID 51 (N): CA 56.240 56.240 56.578 -0.338 RESID 51 (N): CB 37.898 37.898 38.510 -0.612 RESID 51 (N): H 7.634 7.634 7.926 -0.292 RESID 52 (K): N 119.154 119.154 118.862 0.292 RESID 52 (K): HA 4.037 4.037 3.994 0.043 RESID 52 (K): C 179.905 179.905 178.258 1.647 RESID 52 (K): CA 59.803 59.803 59.372 0.431 RESID 52 (K): CB 33.215 33.215 32.210 1.005 RESID 52 (K): H 7.663 7.663 7.677 -0.014 RESID 53 (I): N 121.662 121.662 120.710 0.952 RESID 53 (I): HA 3.532 3.532 3.881 -0.349 RESID 53 (I): C 178.489 178.489 177.002 1.487 RESID 53 (I): CA 65.906 65.906 65.355 0.551 RESID 53 (I): CB 38.249 38.249 38.571 -0.322 RESID 53 (I): H 8.493 8.493 8.068 0.425 RESID 54 (V): N 119.477 119.477 119.675 -0.198 RESID 54 (V): HA 3.647 3.647 3.720 -0.073 RESID 54 (V): C 176.683 176.683 176.930 -0.247 RESID 54 (V): CA 66.643 66.643 65.608 1.035 RESID 54 (V): CB 31.448 31.448 31.342 0.106 RESID 54 (V): H 7.598 7.598 8.388 -0.790 RESID 55 (E): N 114.467 114.467 117.186 -2.719 RESID 55 (E): HA 4.281 4.281 4.375 -0.094 RESID 55 (E): C 176.914 176.914 175.928 0.986 RESID 55 (E): CA 56.195 56.195 56.245 -0.050 RESID 55 (E): CB 30.354 30.354 30.168 0.186 RESID 55 (E): H 7.064 7.064 7.686 -0.622 RESID 56 (S): N 116.806 116.806 114.649 2.157 RESID 56 (S): HA 4.435 4.435 4.335 0.100 RESID 56 (S): C 175.566 175.566 175.379 0.187 RESID 56 (S): CA 60.163 60.163 59.654 0.509 RESID 56 (S): CB 64.439 64.439 63.868 0.571 RESID 56 (S): H 7.504 7.504 7.342 0.162 RESID 57 (T): N 111.347 111.347 122.420 -11.073 RESID 57 (T): HA 4.539 4.539 4.467 0.072 RESID 57 (T): C 174.424 174.424 173.516 0.908 RESID 57 (T): CA 61.518 61.518 61.712 -0.194 RESID 57 (T): CB 70.377 70.377 68.949 1.428 RESID 57 (T): H 9.083 9.083 8.768 0.315 RESID 58 (S): N 115.415 115.415 118.032 -2.617 RESID 58 (S): HA 5.059 5.059 4.761 0.298 RESID 58 (S): C 174.278 174.278 174.299 -0.021 RESID 58 (S): CA 56.928 56.928 57.282 -0.354 RESID 58 (S): CB 66.570 66.570 65.479 1.091 RESID 58 (S): H 7.689 7.689 7.740 -0.051 RESID 59 (E): N 124.305 124.305 127.747 -3.442 RESID 59 (E): HA 3.990 3.990 4.062 -0.072 RESID 59 (E): C 179.113 179.113 177.349 1.764 RESID 59 (E): CA 60.159 60.159 59.261 0.898 RESID 59 (E): CB 29.616 29.616 29.375 0.241 RESID 59 (E): H 9.719 9.719 9.118 0.601 RESID 60 (S): N 115.406 115.406 114.466 0.940 RESID 60 (S): HA 4.249 4.249 4.279 -0.030 RESID 60 (S): C 177.307 177.307 176.975 0.332 RESID 60 (S): CA 61.259 61.259 60.103 1.155 RESID 60 (S): CB 61.960 61.960 63.100 -1.140 RESID 60 (S): H 8.614 8.614 8.099 0.515 RESID 61 (Q): N 121.656 121.656 122.355 -0.699 RESID 61 (Q): HA 4.107 4.107 4.182 -0.075 RESID 61 (Q): C 178.777 178.777 177.533 1.244 RESID 61 (Q): CA 58.743 58.743 58.257 0.486 RESID 61 (Q): CB 28.900 28.900 28.016 0.884 RESID 61 (Q): H 7.669 7.669 8.318 -0.649 RESID 62 (L): N 118.689 118.689 119.211 -0.522 RESID 62 (L): HA 4.035 4.035 3.939 0.096 RESID 62 (L): C 178.363 178.363 179.245 -0.882 RESID 62 (L): CA 58.725 58.725 57.993 0.732 RESID 62 (L): CB 41.836 41.836 41.617 0.219 RESID 62 (L): H 7.736 7.736 7.691 0.045 RESID 63 (Q): N 117.441 117.441 117.026 0.415 RESID 63 (Q): HA 4.078 4.078 4.047 0.031 RESID 63 (Q): C 179.312 179.312 178.567 0.745 RESID 63 (Q): CA 59.062 59.062 58.510 0.552 RESID 63 (Q): CB 27.819 27.819 28.783 -0.964 RESID 63 (Q): H 7.943 7.943 7.567 0.376 RESID 64 (I): N 120.406 120.406 120.012 0.394 RESID 64 (I): HA 3.809 3.809 3.864 -0.055 RESID 64 (I): C 178.734 178.734 177.994 0.740 RESID 64 (I): CA 64.722 64.722 62.578 2.144 RESID 64 (I): CB 37.971 37.971 36.788 1.183 RESID 64 (I): H 7.544 7.544 7.357 0.187 RESID 65 (L): N 120.247 120.247 120.009 0.238 RESID 65 (L): HA 4.212 4.212 4.182 0.030 RESID 65 (L): C 179.685 179.685 179.437 0.248 RESID 65 (L): CA 58.004 58.004 58.161 -0.157 RESID 65 (L): CB 42.553 42.553 41.258 1.295 RESID 65 (L): H 8.361 8.361 8.601 -0.240 RESID 66 (M): N 118.685 118.685 118.008 0.677 RESID 66 (M): HA 3.918 3.918 4.182 -0.264 RESID 66 (M): C 178.906 178.906 178.649 0.257 RESID 66 (M): CA 59.467 59.467 59.043 0.424 RESID 66 (M): CB 33.519 33.519 32.567 0.952 RESID 66 (M): H 8.458 8.458 7.651 0.807 RESID 67 (M): N 118.685 118.685 118.807 -0.122 RESID 67 (M): HA 4.098 4.098 4.197 -0.099 RESID 67 (M): C 178.781 178.781 178.374 0.407 RESID 67 (M): CA 58.379 58.379 58.413 -0.035 RESID 67 (M): CB 32.031 32.031 31.621 0.410 RESID 67 (M): H 7.559 7.559 7.536 0.023 RESID 68 (E): N 122.128 122.128 120.278 1.850 RESID 68 (E): HA 3.990 3.990 3.913 0.077 RESID 68 (E): C 178.803 178.803 179.127 -0.324 RESID 68 (E): CA 59.459 59.459 59.962 -0.503 RESID 68 (E): CB 30.706 30.706 29.522 1.184 RESID 68 (E): H 8.895 8.895 8.816 0.079 RESID 69 (S): N 114.769 114.769 114.326 0.443 RESID 69 (S): HA 2.872 2.872 3.618 -0.746 RESID 69 (S): C 175.801 175.801 176.805 -1.004 RESID 69 (S): CA 62.000 62.000 61.559 0.441 RESID 69 (S): CB 62.282 62.282 62.457 -0.175 RESID 69 (S): H 8.161 8.161 7.963 0.199 RESID 70 (R): N 120.552 120.552 122.266 -1.714 RESID 70 (R): HA 3.744 3.744 4.195 -0.451 RESID 70 (R): C 177.654 177.654 178.664 -1.010 RESID 70 (R): CA 59.793 59.793 59.922 -0.129 RESID 70 (R): CB 29.974 29.974 30.034 -0.060 RESID 70 (R): H 6.945 6.945 8.020 -1.075 RESID 71 (S): N 113.064 113.064 115.415 -2.351 RESID 71 (S): HA 4.275 4.275 4.178 0.097 RESID 71 (S): C 177.491 177.491 176.434 1.057 RESID 71 (S): CA 61.571 61.571 62.240 -0.669 RESID 71 (S): CB 62.710 62.710 62.903 -0.193 RESID 71 (S): H 7.721 7.721 8.487 -0.766 RESID 72 (K): N 121.657 121.657 122.354 -0.697 RESID 72 (K): HA 4.170 4.170 4.118 0.052 RESID 72 (K): C 180.429 180.429 179.078 1.351 RESID 72 (K): CA 58.725 58.725 59.320 -0.595 RESID 72 (K): CB 32.131 32.131 32.470 -0.339 RESID 72 (K): H 8.414 8.414 7.883 0.531 RESID 73 (V): N 123.222 123.222 120.609 2.613 RESID 73 (V): HA 3.598 3.598 3.608 -0.010 RESID 73 (V): C 176.929 176.929 177.518 -0.589 RESID 73 (V): CA 66.975 66.975 66.948 0.027 RESID 73 (V): CB 31.704 31.704 31.139 0.565 RESID 73 (V): H 8.421 8.421 8.426 -0.005 RESID 74 (D): N 120.101 120.101 119.815 0.286 RESID 74 (D): HA 4.393 4.393 4.387 0.006 RESID 74 (D): C 180.001 180.001 178.144 1.857 RESID 74 (D): CA 57.324 57.324 57.721 -0.397 RESID 74 (D): CB 39.326 39.326 41.124 -1.798 RESID 74 (D): H 8.674 8.674 8.560 0.114 RESID 75 (E): N 121.349 121.349 120.348 1.001 RESID 75 (E): HA 4.113 4.113 4.078 0.035 RESID 75 (E): C 178.732 178.732 178.409 0.323 RESID 75 (E): CA 59.083 59.083 59.129 -0.046 RESID 75 (E): CB 29.975 29.975 29.751 0.224 RESID 75 (E): H 8.475 8.475 7.976 0.499 RESID 76 (A): N 124.160 124.160 123.248 0.912 RESID 76 (A): HA 4.281 4.281 4.283 -0.002 RESID 76 (A): C 179.906 179.906 179.898 0.008 RESID 76 (A): CA 55.530 55.530 55.242 0.288 RESID 76 (A): CB 17.424 17.424 18.607 -1.183 RESID 76 (A): H 7.944 7.944 8.267 -0.323 RESID 77 (V): N 117.439 117.439 118.885 -1.446 RESID 77 (V): HA 3.644 3.644 3.634 0.010 RESID 77 (V): C 178.784 178.784 178.024 0.760 RESID 77 (V): CA 66.958 66.958 66.908 0.050 RESID 77 (V): CB 31.807 31.807 31.316 0.491 RESID 77 (V): H 8.204 8.204 8.329 -0.125 RESID 78 (S): N 113.687 113.687 114.554 -0.867 RESID 78 (S): HA 4.266 4.266 4.365 -0.099 RESID 78 (S): C 176.762 176.762 175.961 0.801 RESID 78 (S): CA 61.241 61.241 61.002 0.239 RESID 78 (S): CB 62.678 62.678 63.053 -0.375 RESID 78 (S): H 7.935 7.935 7.864 0.071 RESID 79 (K): N 121.029 121.029 120.985 0.044 RESID 79 (K): HA 4.070 4.070 4.083 -0.013 RESID 79 (K): C 178.135 178.135 178.957 -0.822 RESID 79 (K): CA 58.723 58.723 59.127 -0.404 RESID 79 (K): CB 32.489 32.489 32.790 -0.301 RESID 79 (K): H 7.989 7.989 7.663 0.326 RESID 80 (F): N 117.437 117.437 118.408 -0.971 RESID 80 (F): HA 4.490 4.490 4.451 0.039 RESID 80 (F): C 176.236 176.236 177.340 -1.104 RESID 80 (F): CA 59.444 59.444 60.371 -0.927 RESID 80 (F): CB 40.032 40.032 39.137 0.895 RESID 80 (F): H 7.838 7.838 8.405 -0.567 RESID 81 (E): N 120.092 120.092 118.235 1.857 RESID 81 (E): HA 4.290 4.290 4.252 0.038 RESID 81 (E): C 175.715 175.715 177.019 -1.304 RESID 81 (E): CA 56.928 56.928 57.200 -0.272 RESID 81 (E): CB 29.997 29.997 29.765 0.232 RESID 81 (E): H 7.864 7.864 8.525 -0.661 N HA C CA CB H RESID 3 (S): -1.002 0.190 1.133 -0.766 -0.632 -0.198 RESID 4 (E): 1.238 0.039 1.949 -0.426 -0.939 -0.444 RESID 5 (R): 3.737 -0.388 -0.049 2.003 0.640 1.174 RESID 6 (D): -1.557 0.087 0.638 -0.337 -0.302 -0.613 RESID 7 (K): 1.019 -0.049 0.429 0.335 0.683 -0.429 RESID 8 (A): -0.321 0.372 -0.884 0.189 0.984 0.313 RESID 9 (R): 0.694 -0.198 -0.225 0.662 0.093 0.120 RESID 10 (K): -2.541 0.016 -0.271 0.768 0.603 -0.482 RESID 11 (E): -0.517 0.020 1.221 0.380 -0.164 -0.348 RESID 12 (V): 4.813 -0.101 0.428 0.949 0.575 0.823 RESID 13 (E): -4.411 -0.090 1.207 0.034 0.529 -0.221 RESID 14 (E): -0.680 -0.073 0.021 0.599 0.263 0.328 RESID 15 (Y): 1.363 0.042 0.515 2.085 -0.541 0.470 RESID 16 (V): -3.057 0.126 -0.316 0.807 -0.348 -0.612 RESID 17 (K): 0.496 -0.078 1.399 0.524 0.913 -0.092 RESID 18 (K): 0.114 -0.134 0.497 -0.221 -0.443 0.695 RESID 19 (I): 0.256 0.007 -6.278 -2.196 -0.735 -0.529 RESID 20 (V): 4.854 -0.358 -0.867 0.934 0.966 0.605 RESID 21 (G): -1.787 ----- 0.990 -0.061 ----- -0.197 RESID 22 (E): 1.184 -0.063 -0.201 0.028 0.281 -0.358 RESID 23 (S): 0.814 0.067 0.840 -0.180 -0.436 0.163 RESID 24 (Y): -0.087 0.109 2.833 0.688 0.045 0.690 RESID 25 (A): 2.060 0.053 0.357 0.936 -1.090 0.345 RESID 26 (K): -1.619 0.223 -0.531 -0.994 0.369 -0.441 RESID 27 (S): -0.635 -0.302 1.232 0.799 -1.839 0.100 RESID 28 (T): -3.428 0.125 ----- -1.515 1.330 -0.613 RESID 29 (K): ----- 0.315 ----- -2.272 0.672 ----- RESID 30 (K): ----- 0.079 ----- 1.427 ----- ----- RESID 31 (R): ----- -0.034 ----- 2.080 0.927 ----- RESID 32 (H): ----- 0.159 -0.490 0.592 2.210 ----- RESID 33 (T): -6.005 -0.001 0.288 -1.004 0.079 0.503 RESID 34 (I): 2.030 0.222 -0.261 -1.242 0.027 -0.351 RESID 35 (T): 3.406 0.265 -0.914 -2.561 0.521 0.509 RESID 36 (V): -1.431 -0.078 0.213 -0.598 0.702 -0.153 RESID 37 (A): -0.746 0.119 1.216 0.053 -0.153 0.183 RESID 38 (L): 2.921 0.205 -0.734 0.608 -0.975 0.328 RESID 39 (V): 0.063 -0.122 0.370 0.257 0.103 -0.106 RESID 40 (N): 0.339 0.135 0.084 -0.280 -0.395 0.479 RESID 41 (E): 0.260 0.199 0.378 -0.009 -0.846 -0.065 RESID 42 (L): 0.016 0.179 0.169 -0.111 -0.519 0.439 RESID 43 (N): 0.030 0.138 0.122 -0.221 0.272 -0.106 RESID 44 (N): 1.378 0.029 1.147 0.499 -0.990 0.393 RESID 45 (I): 3.201 0.249 -0.204 -0.180 1.145 0.213 RESID 46 (K): -0.342 -0.164 -1.280 0.003 -0.832 0.578 RESID 47 (N): -1.697 -0.058 0.265 0.579 -0.489 0.133 RESID 48 (E): 0.434 0.058 0.874 -0.400 -0.571 -0.182 RESID 49 (Y): -1.283 -0.311 -0.053 3.135 -0.600 0.408 RESID 50 (L): 1.603 0.390 1.433 0.302 -1.479 0.417 RESID 51 (N): 0.003 0.128 -0.004 -0.338 -0.612 -0.292 RESID 52 (K): 0.292 0.043 1.647 0.431 1.005 -0.014 RESID 53 (I): 0.952 -0.349 1.487 0.551 -0.322 0.425 RESID 54 (V): -0.198 -0.073 -0.247 1.035 0.106 -0.790 RESID 55 (E): -2.719 -0.094 0.986 -0.050 0.186 -0.622 RESID 56 (S): 2.157 0.100 0.187 0.509 0.571 0.162 RESID 57 (T): -11.073 0.072 0.908 -0.194 1.428 0.315 RESID 58 (S): -2.617 0.298 -0.021 -0.354 1.091 -0.051 RESID 59 (E): -3.442 -0.072 1.764 0.898 0.241 0.601 RESID 60 (S): 0.940 -0.030 0.332 1.155 -1.140 0.515 RESID 61 (Q): -0.699 -0.075 1.244 0.486 0.884 -0.649 RESID 62 (L): -0.522 0.096 -0.882 0.732 0.219 0.045 RESID 63 (Q): 0.415 0.031 0.745 0.552 -0.964 0.376 RESID 64 (I): 0.394 -0.055 0.740 2.144 1.183 0.187 RESID 65 (L): 0.238 0.030 0.248 -0.157 1.295 -0.240 RESID 66 (M): 0.677 -0.264 0.257 0.424 0.952 0.807 RESID 67 (M): -0.122 -0.099 0.407 -0.035 0.410 0.023 RESID 68 (E): 1.850 0.077 -0.324 -0.503 1.184 0.079 RESID 69 (S): 0.443 -0.746 -1.004 0.441 -0.175 0.199 RESID 70 (R): -1.714 -0.451 -1.010 -0.129 -0.060 -1.075 RESID 71 (S): -2.351 0.097 1.057 -0.669 -0.193 -0.766 RESID 72 (K): -0.697 0.052 1.351 -0.595 -0.339 0.531 RESID 73 (V): 2.613 -0.010 -0.589 0.027 0.565 -0.005 RESID 74 (D): 0.286 0.006 1.857 -0.397 -1.798 0.114 RESID 75 (E): 1.001 0.035 0.323 -0.046 0.224 0.499 RESID 76 (A): 0.912 -0.002 0.008 0.288 -1.183 -0.323 RESID 77 (V): -1.446 0.010 0.760 0.050 0.491 -0.125 RESID 78 (S): -0.867 -0.099 0.801 0.239 -0.375 0.071 RESID 79 (K): 0.044 -0.013 -0.822 -0.404 -0.301 0.326 RESID 80 (F): -0.971 0.039 -1.104 -0.927 0.895 -0.567 RESID 81 (E): 1.857 0.038 -1.304 -0.272 0.232 -0.661 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 76 Average Difference: 0.127 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 81 Average Difference: -0.008 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 76 Average Difference: -0.258 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 80 Average Difference: -0.174 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 78 Average Difference: -0.054 +/- 0.810 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 76 Average Difference: -0.038 +/- 0.452 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.086 -1.125 RESID 2 (D): HA 4.440 4.440 4.576 -0.136 RESID 2 (D): C 178.594 178.594 177.638 0.956 RESID 2 (D): CA 57.997 57.997 57.623 0.374 RESID 2 (D): CB 40.098 40.098 40.849 -0.751 RESID 2 (D): H 8.260 8.260 8.802 -0.542 RESID 3 (S): N 115.401 115.401 114.370 1.031 RESID 3 (S): HA 4.358 4.358 4.328 0.030 RESID 3 (S): C 177.657 177.657 176.341 1.316 RESID 3 (S): CA 60.656 60.656 60.674 -0.018 RESID 3 (S): CB 62.319 62.319 62.979 -0.660 RESID 3 (S): H 8.112 8.112 8.231 -0.119 RESID 4 (E): N 122.287 122.287 122.467 -0.180 RESID 4 (E): HA 4.045 4.045 4.226 -0.181 RESID 4 (E): C 180.035 180.035 178.688 1.347 RESID 4 (E): CA 59.072 59.072 58.747 0.325 RESID 4 (E): CB 28.538 28.538 29.181 -0.643 RESID 4 (E): H 8.472 8.472 8.572 -0.100 RESID 5 (R): N 121.026 121.026 119.576 1.450 RESID 5 (R): HA 3.894 3.894 4.055 -0.161 RESID 5 (R): C 178.298 178.298 178.304 -0.006 RESID 5 (R): CA 60.564 60.564 59.141 1.423 RESID 5 (R): CB 30.681 30.681 29.757 0.924 RESID 5 (R): H 8.771 8.771 8.278 0.493 RESID 6 (D): N 119.775 119.775 120.059 -0.284 RESID 6 (D): HA 4.455 4.455 4.440 0.015 RESID 6 (D): C 178.676 178.676 178.376 0.300 RESID 6 (D): CA 57.956 57.956 57.341 0.615 RESID 6 (D): CB 40.774 40.774 40.697 0.077 RESID 6 (D): H 7.889 7.889 8.135 -0.246 RESID 7 (K): N 119.937 119.937 119.706 0.231 RESID 7 (K): HA 4.014 4.014 3.980 0.034 RESID 7 (K): C 178.977 178.977 178.614 0.363 RESID 7 (K): CA 59.793 59.793 59.546 0.247 RESID 7 (K): CB 32.850 32.850 32.417 0.433 RESID 7 (K): H 7.950 7.950 7.541 0.409 RESID 8 (A): N 122.436 122.436 121.788 0.648 RESID 8 (A): HA 4.478 4.478 4.182 0.296 RESID 8 (A): C 178.764 178.764 179.506 -0.742 RESID 8 (A): CA 55.168 55.168 54.888 0.280 RESID 8 (A): CB 19.502 19.502 18.544 0.958 RESID 8 (A): H 7.976 7.976 8.017 -0.041 RESID 9 (R): N 118.059 118.059 116.645 1.414 RESID 9 (R): HA 3.801 3.801 4.018 -0.217 RESID 9 (R): C 177.874 177.874 178.260 -0.386 RESID 9 (R): CA 59.794 59.794 59.129 0.665 RESID 9 (R): CB 29.989 29.989 29.711 0.278 RESID 9 (R): H 8.489 8.489 8.471 0.018 RESID 10 (K): N 118.064 118.064 119.870 -1.806 RESID 10 (K): HA 4.138 4.138 4.082 0.056 RESID 10 (K): C 178.619 178.619 179.037 -0.418 RESID 10 (K): CA 59.421 59.421 59.214 0.207 RESID 10 (K): CB 32.467 32.467 31.931 0.536 RESID 10 (K): H 7.833 7.833 7.681 0.152 RESID 11 (E): N 118.845 118.845 119.357 -0.512 RESID 11 (E): HA 4.107 4.107 4.083 0.024 RESID 11 (E): C 180.137 180.137 179.027 1.110 RESID 11 (E): CA 59.803 59.803 59.660 0.143 RESID 11 (E): CB 29.248 29.248 29.518 -0.270 RESID 11 (E): H 7.991 7.991 8.185 -0.194 RESID 12 (V): N 120.562 120.562 115.456 5.106 RESID 12 (V): HA 3.851 3.851 3.950 -0.099 RESID 12 (V): C 178.182 178.182 177.819 0.363 RESID 12 (V): CA 66.625 66.625 65.560 1.065 RESID 12 (V): CB 31.784 31.784 31.003 0.781 RESID 12 (V): H 8.173 8.173 7.357 0.816 RESID 13 (E): N 117.912 117.912 121.935 -4.023 RESID 13 (E): HA 3.841 3.841 3.913 -0.072 RESID 13 (E): C 179.959 179.959 178.982 0.977 RESID 13 (E): CA 60.498 60.498 60.700 -0.202 RESID 13 (E): CB 30.014 30.014 29.612 0.402 RESID 13 (E): H 8.624 8.624 8.581 0.043 RESID 14 (E): N 117.909 117.909 118.895 -0.986 RESID 14 (E): HA 4.025 4.025 4.056 -0.031 RESID 14 (E): C 179.020 179.020 178.934 0.086 RESID 14 (E): CA 59.442 59.442 59.093 0.349 RESID 14 (E): CB 29.257 29.257 29.176 0.081 RESID 14 (E): H 8.904 8.904 8.388 0.516 RESID 15 (Y): N 122.592 122.592 121.402 1.190 RESID 15 (Y): HA 4.359 4.359 4.190 0.169 RESID 15 (Y): C 177.581 177.581 177.487 0.094 RESID 15 (Y): CA 62.430 62.430 60.702 1.728 RESID 15 (Y): CB 38.541 38.541 38.514 0.027 RESID 15 (Y): H 8.170 8.170 7.803 0.367 RESID 16 (V): N 116.497 116.497 119.737 -3.240 RESID 16 (V): HA 3.386 3.386 3.372 0.014 RESID 16 (V): C 177.221 177.221 177.537 -0.316 RESID 16 (V): CA 68.053 68.053 66.966 1.087 RESID 16 (V): CB 31.427 31.427 31.558 -0.131 RESID 16 (V): H 7.953 7.953 8.082 -0.129 RESID 17 (K): N 118.530 118.530 118.660 -0.130 RESID 17 (K): HA 3.922 3.922 3.942 -0.020 RESID 17 (K): C 179.742 179.742 178.828 0.914 RESID 17 (K): CA 60.145 60.145 59.529 0.616 RESID 17 (K): CB 32.827 32.827 31.752 1.075 RESID 17 (K): H 8.274 8.274 8.022 0.252 RESID 18 (K): N 121.031 121.031 120.957 0.074 RESID 18 (K): HA 4.018 4.018 4.102 -0.084 RESID 18 (K): C 178.962 178.962 178.465 0.497 RESID 18 (K): CA 59.085 59.085 59.502 -0.417 RESID 18 (K): CB 32.132 32.132 32.670 -0.538 RESID 18 (K): H 7.946 7.946 7.892 0.054 RESID 19 (I): N 120.718 120.718 119.886 0.832 RESID 19 (I): HA 3.727 3.727 3.706 0.021 RESID 19 (I): C 172.120 172.120 178.451 -6.331 RESID 19 (I): CA 62.128 62.128 64.185 -2.057 RESID 19 (I): CB 35.988 35.988 36.889 -0.901 RESID 19 (I): H 7.796 7.796 8.064 -0.268 RESID 20 (V): N 124.792 124.792 120.381 4.411 RESID 20 (V): HA 3.312 3.312 3.643 -0.331 RESID 20 (V): C 177.873 177.873 178.712 -0.839 RESID 20 (V): CA 67.738 67.738 66.745 0.993 RESID 20 (V): CB 31.772 31.772 31.055 0.716 RESID 20 (V): H 9.190 9.190 8.342 0.848 RESID 21 (G): N 106.034 106.034 107.336 -1.302 RESID 21 (G): C 177.470 177.470 176.389 1.081 RESID 21 (G): CA 47.226 47.226 47.276 -0.050 RESID 21 (G): H 8.117 8.117 8.204 -0.087 RESID 22 (E): N 122.282 122.282 121.186 1.096 RESID 22 (E): HA 4.104 4.104 4.212 -0.108 RESID 22 (E): C 178.827 178.827 179.041 -0.214 RESID 22 (E): CA 59.016 59.016 58.598 0.418 RESID 22 (E): CB 29.619 29.619 29.209 0.410 RESID 22 (E): H 8.197 8.197 8.490 -0.293 RESID 23 (S): N 116.812 116.812 117.039 -0.227 RESID 23 (S): HA 4.201 4.201 4.166 0.035 RESID 23 (S): C 177.084 177.084 176.356 0.728 RESID 23 (S): CA 61.998 61.998 62.153 -0.155 RESID 23 (S): CB 62.105 62.105 62.362 -0.257 RESID 23 (S): H 8.285 8.285 7.989 0.296 RESID 24 (Y): N 120.879 120.879 123.426 -2.547 RESID 24 (Y): HA 4.396 4.396 4.604 -0.208 RESID 24 (Y): C 178.846 178.846 178.750 0.096 RESID 24 (Y): CA 61.189 61.189 60.914 0.275 RESID 24 (Y): CB 37.866 37.866 37.760 0.106 RESID 24 (Y): H 8.254 8.254 7.582 0.672 RESID 25 (A): N 122.124 122.124 122.180 -0.056 RESID 25 (A): HA 4.251 4.251 4.136 0.115 RESID 25 (A): C 178.999 178.999 178.405 0.594 RESID 25 (A): CA 54.608 54.608 54.570 0.038 RESID 25 (A): CB 18.108 18.108 18.754 -0.646 RESID 25 (A): H 8.018 8.018 7.638 0.380 RESID 26 (K): N 115.251 115.251 118.208 -2.957 RESID 26 (K): HA 4.459 4.459 4.307 0.152 RESID 26 (K): C 176.598 176.598 176.198 0.400 RESID 26 (K): CA 56.209 56.209 56.466 -0.257 RESID 26 (K): CB 33.191 33.191 32.485 0.706 RESID 26 (K): H 7.533 7.533 8.393 -0.860 RESID 27 (S): N 115.400 115.400 115.745 -0.345 RESID 27 (S): HA 4.332 4.332 4.711 -0.379 RESID 27 (S): C 174.768 174.768 173.197 1.571 RESID 27 (S): CA 58.808 58.808 57.822 0.986 RESID 27 (S): CB 63.397 63.397 65.073 -1.676 RESID 27 (S): H 7.570 7.570 7.618 -0.048 RESID 28 (T): N 114.468 114.468 115.884 -1.416 RESID 28 (T): HA 4.649 4.649 4.637 0.012 RESID 28 (T): CA 60.242 60.242 61.207 -0.965 RESID 28 (T): CB 71.544 71.544 72.013 -0.469 RESID 28 (T): H 7.725 7.725 8.168 -0.443 RESID 29 (K): HA 4.300 4.300 3.939 0.361 RESID 29 (K): CA 57.974 57.974 59.800 -1.826 RESID 29 (K): CB 32.820 32.820 31.710 1.110 RESID 30 (K): HA 4.154 4.154 4.121 0.033 RESID 30 (K): CA 58.725 58.725 58.437 0.288 RESID 31 (R): HA 4.533 4.533 4.589 -0.056 RESID 31 (R): CA 56.137 56.137 54.234 1.903 RESID 31 (R): CB 31.003 31.003 28.904 2.099 RESID 32 (H): HA 4.570 4.570 4.487 0.083 RESID 32 (H): C 176.136 176.136 176.605 -0.469 RESID 32 (H): CA 58.689 58.689 58.330 0.359 RESID 32 (H): CB 30.731 30.731 28.768 1.963 RESID 33 (T): N 111.162 111.162 114.537 -3.375 RESID 33 (T): HA 3.976 3.976 3.674 0.302 RESID 33 (T): C 176.807 176.807 176.428 0.379 RESID 33 (T): CA 65.194 65.194 65.634 -0.440 RESID 33 (T): CB 68.428 68.428 68.075 0.353 RESID 33 (T): H 8.355 8.355 7.989 0.366 RESID 34 (I): N 123.220 123.220 121.650 1.570 RESID 34 (I): HA 4.047 4.047 3.884 0.163 RESID 34 (I): C 176.944 176.944 177.433 -0.489 RESID 34 (I): CA 63.746 63.746 64.504 -0.758 RESID 34 (I): CB 37.905 37.905 37.629 0.276 RESID 34 (I): H 7.824 7.824 7.909 -0.085 RESID 35 (T): N 118.694 118.694 115.317 3.377 RESID 35 (T): HA 4.103 4.103 3.769 0.334 RESID 35 (T): C 175.385 175.385 176.260 -0.875 RESID 35 (T): CA 63.339 63.339 66.037 -2.698 RESID 35 (T): CB 68.428 68.428 67.958 0.470 RESID 35 (T): H 8.053 8.053 7.399 0.654 RESID 36 (V): N 120.252 120.252 121.726 -1.474 RESID 36 (V): HA 3.494 3.494 3.437 0.057 RESID 36 (V): C 177.667 177.667 177.679 -0.012 RESID 36 (V): CA 66.312 66.312 66.660 -0.349 RESID 36 (V): CB 31.787 31.787 31.300 0.487 RESID 36 (V): H 8.148 8.148 8.227 -0.079 RESID 37 (A): N 121.815 121.815 122.173 -0.358 RESID 37 (A): HA 4.168 4.168 3.986 0.182 RESID 37 (A): C 180.404 180.404 179.131 1.273 RESID 37 (A): CA 55.062 55.062 54.967 0.096 RESID 37 (A): CB 18.114 18.114 18.322 -0.207 RESID 37 (A): H 7.526 7.526 7.670 -0.144 RESID 38 (L): N 122.124 122.124 119.264 2.860 RESID 38 (L): HA 3.574 3.574 3.188 0.386 RESID 38 (L): C 177.815 177.815 178.400 -0.585 RESID 38 (L): CA 57.671 57.671 56.884 0.787 RESID 38 (L): CB 40.383 40.383 41.349 -0.966 RESID 38 (L): H 7.987 7.987 7.474 0.513 RESID 39 (V): N 119.627 119.627 119.409 0.218 RESID 39 (V): HA 3.295 3.295 3.356 -0.061 RESID 39 (V): C 178.084 178.084 177.663 0.421 RESID 39 (V): CA 67.710 67.710 67.521 0.189 RESID 39 (V): CB 31.393 31.393 31.221 0.172 RESID 39 (V): H 8.410 8.410 8.506 -0.096 RESID 40 (N): N 117.904 117.904 117.303 0.601 RESID 40 (N): HA 4.528 4.528 4.362 0.166 RESID 40 (N): C 177.814 177.814 177.792 0.022 RESID 40 (N): CA 56.214 56.214 56.647 -0.433 RESID 40 (N): CB 37.990 37.990 38.378 -0.388 RESID 40 (N): H 8.211 8.211 7.730 0.481 RESID 41 (E): N 122.117 122.117 121.242 0.875 RESID 41 (E): HA 4.330 4.330 4.181 0.149 RESID 41 (E): C 179.186 179.186 178.493 0.693 RESID 41 (E): CA 59.444 59.444 58.667 0.777 RESID 41 (E): CB 28.935 28.935 29.257 -0.322 RESID 41 (E): H 7.895 7.895 7.370 0.525 RESID 42 (L): N 118.997 118.997 119.313 -0.316 RESID 42 (L): HA 4.036 4.036 3.796 0.240 RESID 42 (L): C 179.072 179.072 178.840 0.232 RESID 42 (L): CA 58.028 58.028 58.218 -0.190 RESID 42 (L): CB 41.053 41.053 41.322 -0.269 RESID 42 (L): H 8.915 8.915 8.604 0.311 RESID 43 (N): N 117.439 117.439 117.337 0.102 RESID 43 (N): HA 4.560 4.560 4.385 0.175 RESID 43 (N): C 177.692 177.692 177.185 0.507 RESID 43 (N): CA 56.224 56.224 56.957 -0.733 RESID 43 (N): CB 38.241 38.241 38.358 -0.117 RESID 43 (N): H 8.436 8.436 8.561 -0.125 RESID 44 (N): N 121.188 121.188 119.554 1.634 RESID 44 (N): HA 4.647 4.647 4.562 0.085 RESID 44 (N): C 178.704 178.704 177.638 1.066 RESID 44 (N): CA 56.233 56.233 56.002 0.231 RESID 44 (N): CB 37.466 37.466 38.469 -1.003 RESID 44 (N): H 8.079 8.079 7.523 0.556 RESID 45 (I): N 124.315 124.315 120.719 3.596 RESID 45 (I): HA 3.985 3.985 3.769 0.216 RESID 45 (I): C 177.925 177.925 177.766 0.159 RESID 45 (I): CA 65.578 65.578 65.579 -0.001 RESID 45 (I): CB 38.903 38.903 37.650 1.253 RESID 45 (I): H 8.533 8.533 8.405 0.128 RESID 46 (K): N 119.624 119.624 120.838 -1.214 RESID 46 (K): HA 3.743 3.743 3.869 -0.126 RESID 46 (K): C 177.699 177.699 178.955 -1.256 RESID 46 (K): CA 60.161 60.161 60.474 -0.313 RESID 46 (K): CB 31.420 31.420 32.327 -0.907 RESID 46 (K): H 8.660 8.660 8.308 0.352 RESID 47 (N): N 116.034 116.034 117.145 -1.111 RESID 47 (N): HA 4.468 4.468 4.538 -0.070 RESID 47 (N): C 177.768 177.768 177.520 0.248 RESID 47 (N): CA 56.538 56.538 55.927 0.611 RESID 47 (N): CB 37.882 37.882 38.028 -0.146 RESID 47 (N): H 8.344 8.344 8.437 -0.093 RESID 48 (E): N 121.665 121.665 121.583 0.082 RESID 48 (E): HA 4.044 4.044 4.031 0.013 RESID 48 (E): C 179.915 179.915 179.343 0.572 RESID 48 (E): CA 59.444 59.444 59.733 -0.290 RESID 48 (E): CB 29.230 29.230 29.811 -0.581 RESID 48 (E): H 8.301 8.301 8.167 0.134 RESID 49 (Y): N 117.600 117.600 118.688 -1.088 RESID 49 (Y): HA 3.992 3.992 4.390 -0.398 RESID 49 (Y): C 178.275 178.275 178.082 0.193 RESID 49 (Y): CA 64.508 64.508 60.904 3.604 RESID 49 (Y): CB 37.881 37.881 38.580 -0.699 RESID 49 (Y): H 8.581 8.581 8.600 -0.019 RESID 50 (L): N 122.126 122.126 121.257 0.869 RESID 50 (L): HA 4.181 4.181 3.780 0.401 RESID 50 (L): C 180.089 180.089 178.712 1.377 RESID 50 (L): CA 59.061 59.061 58.758 0.303 RESID 50 (L): CB 40.096 40.096 41.569 -1.472 RESID 50 (L): H 9.207 9.207 8.748 0.459 RESID 51 (N): N 117.124 117.124 117.034 0.090 RESID 51 (N): HA 4.535 4.535 4.363 0.172 RESID 51 (N): C 177.522 177.522 177.375 0.147 RESID 51 (N): CA 56.240 56.240 56.345 -0.105 RESID 51 (N): CB 37.898 37.898 38.258 -0.360 RESID 51 (N): H 7.634 7.634 8.318 -0.684 RESID 52 (K): N 119.154 119.154 118.349 0.805 RESID 52 (K): HA 4.037 4.037 3.990 0.047 RESID 52 (K): C 179.905 179.905 178.265 1.640 RESID 52 (K): CA 59.803 59.803 59.019 0.784 RESID 52 (K): CB 33.215 33.215 32.288 0.927 RESID 52 (K): H 7.663 7.663 7.610 0.053 RESID 53 (I): N 121.662 121.662 118.008 3.654 RESID 53 (I): HA 3.532 3.532 3.871 -0.339 RESID 53 (I): C 178.489 178.489 177.067 1.422 RESID 53 (I): CA 65.906 65.906 64.069 1.837 RESID 53 (I): CB 38.249 38.249 38.975 -0.726 RESID 53 (I): H 8.493 8.493 7.962 0.531 RESID 54 (V): N 119.477 119.477 119.638 -0.161 RESID 54 (V): HA 3.647 3.647 3.754 -0.107 RESID 54 (V): C 176.683 176.683 177.228 -0.545 RESID 54 (V): CA 66.643 66.643 65.257 1.386 RESID 54 (V): CB 31.448 31.448 31.547 -0.099 RESID 54 (V): H 7.598 7.598 8.327 -0.729 RESID 55 (E): N 114.467 114.467 117.532 -3.065 RESID 55 (E): HA 4.281 4.281 4.320 -0.039 RESID 55 (E): C 176.914 176.914 176.118 0.796 RESID 55 (E): CA 56.195 56.195 56.369 -0.174 RESID 55 (E): CB 30.354 30.354 30.026 0.328 RESID 55 (E): H 7.064 7.064 7.783 -0.719 RESID 56 (S): N 116.806 116.806 114.572 2.234 RESID 56 (S): HA 4.435 4.435 4.407 0.028 RESID 56 (S): C 175.566 175.566 175.641 -0.075 RESID 56 (S): CA 60.163 60.163 58.484 1.679 RESID 56 (S): CB 64.439 64.439 63.529 0.910 RESID 56 (S): H 7.504 7.504 7.475 0.029 RESID 57 (T): N 111.347 111.347 118.546 -7.199 RESID 57 (T): HA 4.539 4.539 4.419 0.120 RESID 57 (T): C 174.424 174.424 175.150 -0.726 RESID 57 (T): CA 61.518 61.518 62.552 -1.034 RESID 57 (T): CB 70.377 70.377 69.249 1.128 RESID 57 (T): H 9.083 9.083 8.441 0.642 RESID 58 (S): N 115.415 115.415 119.519 -4.104 RESID 58 (S): HA 5.059 5.059 4.675 0.384 RESID 58 (S): C 174.278 174.278 174.924 -0.646 RESID 58 (S): CA 56.928 56.928 58.296 -1.368 RESID 58 (S): CB 66.570 66.570 64.259 2.311 RESID 58 (S): H 7.689 7.689 8.246 -0.557 RESID 59 (E): N 124.305 124.305 128.026 -3.721 RESID 59 (E): HA 3.990 3.990 4.019 -0.029 RESID 59 (E): C 179.113 179.113 177.856 1.257 RESID 59 (E): CA 60.159 60.159 59.229 0.930 RESID 59 (E): CB 29.616 29.616 29.008 0.608 RESID 59 (E): H 9.719 9.719 9.099 0.620 RESID 60 (S): N 115.406 115.406 114.696 0.710 RESID 60 (S): HA 4.249 4.249 4.344 -0.095 RESID 60 (S): C 177.307 177.307 175.520 1.787 RESID 60 (S): CA 61.259 61.259 59.770 1.489 RESID 60 (S): CB 61.960 61.960 62.647 -0.687 RESID 60 (S): H 8.614 8.614 8.371 0.243 RESID 61 (Q): N 121.656 121.656 121.544 0.112 RESID 61 (Q): HA 4.107 4.107 4.416 -0.309 RESID 61 (Q): C 178.777 178.777 176.879 1.898 RESID 61 (Q): CA 58.743 58.743 57.198 1.545 RESID 61 (Q): CB 28.900 28.900 29.103 -0.203 RESID 61 (Q): H 7.669 7.669 7.658 0.011 RESID 62 (L): N 118.689 118.689 121.419 -2.730 RESID 62 (L): HA 4.035 4.035 3.804 0.231 RESID 62 (L): C 178.363 178.363 178.740 -0.377 RESID 62 (L): CA 58.725 58.725 58.467 0.258 RESID 62 (L): CB 41.836 41.836 41.746 0.090 RESID 62 (L): H 7.736 7.736 8.109 -0.373 RESID 63 (Q): N 117.441 117.441 116.050 1.391 RESID 63 (Q): HA 4.078 4.078 4.096 -0.018 RESID 63 (Q): C 179.312 179.312 178.105 1.207 RESID 63 (Q): CA 59.062 59.062 58.314 0.748 RESID 63 (Q): CB 27.819 27.819 28.427 -0.608 RESID 63 (Q): H 7.943 7.943 7.755 0.188 RESID 64 (I): N 120.406 120.406 120.779 -0.373 RESID 64 (I): HA 3.809 3.809 4.024 -0.215 RESID 64 (I): C 178.734 178.734 177.703 1.031 RESID 64 (I): CA 64.722 64.722 61.728 2.994 RESID 64 (I): CB 37.971 37.971 37.053 0.918 RESID 64 (I): H 7.544 7.544 7.668 -0.124 RESID 65 (L): N 120.247 120.247 121.407 -1.160 RESID 65 (L): HA 4.212 4.212 4.095 0.117 RESID 65 (L): C 179.685 179.685 179.511 0.174 RESID 65 (L): CA 58.004 58.004 58.394 -0.390 RESID 65 (L): CB 42.553 42.553 40.396 2.157 RESID 65 (L): H 8.361 8.361 8.265 0.096 RESID 66 (M): N 118.685 118.685 117.605 1.080 RESID 66 (M): HA 3.918 3.918 4.069 -0.151 RESID 66 (M): C 178.906 178.906 178.811 0.095 RESID 66 (M): CA 59.467 59.467 59.790 -0.323 RESID 66 (M): CB 33.519 33.519 32.298 1.221 RESID 66 (M): H 8.458 8.458 7.472 0.986 RESID 67 (M): N 118.685 118.685 118.215 0.470 RESID 67 (M): HA 4.098 4.098 4.105 -0.007 RESID 67 (M): C 178.781 178.781 178.683 0.098 RESID 67 (M): CA 58.379 58.379 59.092 -0.712 RESID 67 (M): CB 32.031 32.031 32.177 -0.146 RESID 67 (M): H 7.559 7.559 7.642 -0.083 RESID 68 (E): N 122.128 122.128 120.009 2.119 RESID 68 (E): HA 3.990 3.990 4.104 -0.114 RESID 68 (E): C 178.803 178.803 179.173 -0.370 RESID 68 (E): CA 59.459 59.459 59.566 -0.107 RESID 68 (E): CB 30.706 30.706 29.202 1.504 RESID 68 (E): H 8.895 8.895 8.757 0.138 RESID 69 (S): N 114.769 114.769 115.572 -0.803 RESID 69 (S): HA 2.872 2.872 3.557 -0.685 RESID 69 (S): C 175.801 175.801 176.560 -0.759 RESID 69 (S): CA 62.000 62.000 61.185 0.814 RESID 69 (S): CB 62.282 62.282 62.832 -0.550 RESID 69 (S): H 8.161 8.161 8.199 -0.038 RESID 70 (R): N 120.552 120.552 121.108 -0.556 RESID 70 (R): HA 3.744 3.744 4.134 -0.390 RESID 70 (R): C 177.654 177.654 178.550 -0.896 RESID 70 (R): CA 59.793 59.793 59.697 0.096 RESID 70 (R): CB 29.974 29.974 29.813 0.161 RESID 70 (R): H 6.945 6.945 8.262 -1.317 RESID 71 (S): N 113.064 113.064 114.233 -1.169 RESID 71 (S): HA 4.275 4.275 4.204 0.071 RESID 71 (S): C 177.491 177.491 176.651 0.840 RESID 71 (S): CA 61.571 61.571 62.032 -0.461 RESID 71 (S): CB 62.710 62.710 62.915 -0.205 RESID 71 (S): H 7.721 7.721 8.446 -0.725 RESID 72 (K): N 121.657 121.657 121.040 0.617 RESID 72 (K): HA 4.170 4.170 4.150 0.020 RESID 72 (K): C 180.429 180.429 179.262 1.167 RESID 72 (K): CA 58.725 58.725 59.161 -0.436 RESID 72 (K): CB 32.131 32.131 32.585 -0.454 RESID 72 (K): H 8.414 8.414 7.788 0.626 RESID 73 (V): N 123.222 123.222 121.190 2.032 RESID 73 (V): HA 3.598 3.598 3.639 -0.041 RESID 73 (V): C 176.929 176.929 177.403 -0.474 RESID 73 (V): CA 66.975 66.975 66.580 0.395 RESID 73 (V): CB 31.704 31.704 31.120 0.584 RESID 73 (V): H 8.421 8.421 8.468 -0.047 RESID 74 (D): N 120.101 120.101 120.649 -0.548 RESID 74 (D): HA 4.393 4.393 4.448 -0.055 RESID 74 (D): C 180.001 180.001 178.390 1.611 RESID 74 (D): CA 57.324 57.324 57.490 -0.166 RESID 74 (D): CB 39.326 39.326 40.924 -1.598 RESID 74 (D): H 8.674 8.674 8.683 -0.009 RESID 75 (E): N 121.349 121.349 120.291 1.058 RESID 75 (E): HA 4.113 4.113 4.017 0.096 RESID 75 (E): C 178.732 178.732 178.448 0.284 RESID 75 (E): CA 59.083 59.083 59.608 -0.524 RESID 75 (E): CB 29.975 29.975 29.712 0.264 RESID 75 (E): H 8.475 8.475 8.156 0.319 RESID 76 (A): N 124.160 124.160 122.280 1.880 RESID 76 (A): HA 4.281 4.281 4.182 0.099 RESID 76 (A): C 179.906 179.906 179.963 -0.057 RESID 76 (A): CA 55.530 55.530 55.180 0.350 RESID 76 (A): CB 17.424 17.424 18.250 -0.826 RESID 76 (A): H 7.944 7.944 7.846 0.098 RESID 77 (V): N 117.439 117.439 118.936 -1.497 RESID 77 (V): HA 3.644 3.644 3.482 0.162 RESID 77 (V): C 178.784 178.784 177.912 0.872 RESID 77 (V): CA 66.958 66.958 67.029 -0.071 RESID 77 (V): CB 31.807 31.807 31.674 0.133 RESID 77 (V): H 8.204 8.204 8.377 -0.173 RESID 78 (S): N 113.687 113.687 114.805 -1.118 RESID 78 (S): HA 4.266 4.266 4.071 0.195 RESID 78 (S): C 176.762 176.762 176.321 0.441 RESID 78 (S): CA 61.241 61.241 62.461 -1.220 RESID 78 (S): CB 62.678 62.678 62.745 -0.067 RESID 78 (S): H 7.935 7.935 8.083 -0.148 RESID 79 (K): N 121.029 121.029 121.994 -0.965 RESID 79 (K): HA 4.070 4.070 4.043 0.028 RESID 79 (K): C 178.135 178.135 179.309 -1.174 RESID 79 (K): CA 58.723 58.723 59.231 -0.508 RESID 79 (K): CB 32.489 32.489 32.444 0.044 RESID 79 (K): H 7.989 7.989 8.269 -0.280 RESID 80 (F): N 117.437 117.437 118.765 -1.328 RESID 80 (F): HA 4.490 4.490 4.469 0.021 RESID 80 (F): C 176.236 176.236 177.161 -0.925 RESID 80 (F): CA 59.444 59.444 60.087 -0.644 RESID 80 (F): CB 40.032 40.032 39.415 0.617 RESID 80 (F): H 7.838 7.838 8.241 -0.403 RESID 81 (E): N 120.092 120.092 118.177 1.915 RESID 81 (E): HA 4.290 4.290 4.268 0.022 RESID 81 (E): C 175.715 175.715 177.161 -1.446 RESID 81 (E): CA 56.928 56.928 57.248 -0.320 RESID 81 (E): CB 29.997 29.997 29.472 0.525 RESID 81 (E): H 7.864 7.864 8.145 -0.281 N HA C CA CB H RESID 3 (S): 1.031 0.030 1.316 -0.018 -0.660 -0.119 RESID 4 (E): -0.180 -0.181 1.347 0.325 -0.643 -0.100 RESID 5 (R): 1.450 -0.161 -0.006 1.423 0.924 0.493 RESID 6 (D): -0.284 0.015 0.300 0.615 0.077 -0.246 RESID 7 (K): 0.231 0.034 0.363 0.247 0.433 0.409 RESID 8 (A): 0.648 0.296 -0.742 0.280 0.958 -0.041 RESID 9 (R): 1.414 -0.217 -0.386 0.665 0.278 0.018 RESID 10 (K): -1.806 0.056 -0.418 0.207 0.536 0.152 RESID 11 (E): -0.512 0.024 1.110 0.143 -0.270 -0.194 RESID 12 (V): 5.106 -0.099 0.363 1.065 0.781 0.816 RESID 13 (E): -4.023 -0.072 0.977 -0.202 0.402 0.043 RESID 14 (E): -0.986 -0.031 0.086 0.349 0.081 0.516 RESID 15 (Y): 1.190 0.169 0.094 1.728 0.027 0.367 RESID 16 (V): -3.240 0.014 -0.316 1.087 -0.131 -0.129 RESID 17 (K): -0.130 -0.020 0.914 0.616 1.075 0.252 RESID 18 (K): 0.074 -0.084 0.497 -0.417 -0.538 0.054 RESID 19 (I): 0.832 0.021 -6.331 -2.057 -0.901 -0.268 RESID 20 (V): 4.411 -0.331 -0.839 0.993 0.716 0.848 RESID 21 (G): -1.302 ----- 1.081 -0.050 ----- -0.087 RESID 22 (E): 1.096 -0.108 -0.214 0.418 0.410 -0.293 RESID 23 (S): -0.227 0.035 0.728 -0.155 -0.257 0.296 RESID 24 (Y): -2.547 -0.208 0.096 0.275 0.106 0.672 RESID 25 (A): -0.056 0.115 0.594 0.038 -0.646 0.380 RESID 26 (K): -2.957 0.152 0.400 -0.257 0.706 -0.860 RESID 27 (S): -0.345 -0.379 1.571 0.986 -1.676 -0.048 RESID 28 (T): -1.416 0.012 ----- -0.965 -0.469 -0.443 RESID 29 (K): ----- 0.361 ----- -1.826 1.110 ----- RESID 30 (K): ----- 0.033 ----- 0.288 ----- ----- RESID 31 (R): ----- -0.056 ----- 1.903 2.099 ----- RESID 32 (H): ----- 0.083 -0.469 0.359 1.963 ----- RESID 33 (T): -3.375 0.302 0.379 -0.440 0.353 0.366 RESID 34 (I): 1.570 0.163 -0.489 -0.758 0.276 -0.085 RESID 35 (T): 3.377 0.334 -0.875 -2.698 0.470 0.654 RESID 36 (V): -1.474 0.057 -0.012 -0.349 0.487 -0.079 RESID 37 (A): -0.358 0.182 1.273 0.096 -0.207 -0.144 RESID 38 (L): 2.860 0.386 -0.585 0.787 -0.966 0.513 RESID 39 (V): 0.218 -0.061 0.421 0.189 0.172 -0.096 RESID 40 (N): 0.601 0.166 0.022 -0.433 -0.388 0.481 RESID 41 (E): 0.875 0.149 0.693 0.777 -0.322 0.525 RESID 42 (L): -0.316 0.240 0.232 -0.190 -0.269 0.311 RESID 43 (N): 0.102 0.175 0.507 -0.733 -0.117 -0.125 RESID 44 (N): 1.634 0.085 1.066 0.231 -1.003 0.556 RESID 45 (I): 3.596 0.216 0.159 -0.001 1.253 0.128 RESID 46 (K): -1.214 -0.126 -1.256 -0.313 -0.907 0.352 RESID 47 (N): -1.111 -0.070 0.248 0.611 -0.146 -0.093 RESID 48 (E): 0.082 0.013 0.572 -0.290 -0.581 0.134 RESID 49 (Y): -1.088 -0.398 0.193 3.604 -0.699 -0.019 RESID 50 (L): 0.869 0.401 1.377 0.303 -1.472 0.459 RESID 51 (N): 0.090 0.172 0.147 -0.105 -0.360 -0.684 RESID 52 (K): 0.805 0.047 1.640 0.784 0.927 0.053 RESID 53 (I): 3.654 -0.339 1.422 1.837 -0.726 0.531 RESID 54 (V): -0.161 -0.107 -0.545 1.386 -0.099 -0.729 RESID 55 (E): -3.065 -0.039 0.796 -0.174 0.328 -0.719 RESID 56 (S): 2.234 0.028 -0.075 1.679 0.910 0.029 RESID 57 (T): -7.199 0.120 -0.726 -1.034 1.128 0.642 RESID 58 (S): -4.104 0.384 -0.646 -1.368 2.311 -0.557 RESID 59 (E): -3.721 -0.029 1.257 0.930 0.608 0.620 RESID 60 (S): 0.710 -0.095 1.787 1.489 -0.687 0.243 RESID 61 (Q): 0.112 -0.309 1.898 1.545 -0.203 0.011 RESID 62 (L): -2.730 0.231 -0.377 0.258 0.090 -0.373 RESID 63 (Q): 1.391 -0.018 1.207 0.748 -0.608 0.188 RESID 64 (I): -0.373 -0.215 1.031 2.994 0.918 -0.124 RESID 65 (L): -1.160 0.117 0.174 -0.390 2.157 0.096 RESID 66 (M): 1.080 -0.151 0.095 -0.323 1.221 0.986 RESID 67 (M): 0.470 -0.007 0.098 -0.712 -0.146 -0.083 RESID 68 (E): 2.119 -0.114 -0.370 -0.107 1.504 0.138 RESID 69 (S): -0.803 -0.685 -0.759 0.814 -0.550 -0.038 RESID 70 (R): -0.556 -0.390 -0.896 0.096 0.161 -1.317 RESID 71 (S): -1.169 0.071 0.840 -0.461 -0.205 -0.725 RESID 72 (K): 0.617 0.020 1.167 -0.436 -0.454 0.626 RESID 73 (V): 2.032 -0.041 -0.474 0.395 0.584 -0.047 RESID 74 (D): -0.548 -0.055 1.611 -0.166 -1.598 -0.009 RESID 75 (E): 1.058 0.096 0.284 -0.524 0.264 0.319 RESID 76 (A): 1.880 0.099 -0.057 0.350 -0.826 0.098 RESID 77 (V): -1.497 0.162 0.872 -0.071 0.133 -0.173 RESID 78 (S): -1.118 0.195 0.441 -1.220 -0.067 -0.148 RESID 79 (K): -0.965 0.028 -1.174 -0.508 0.044 -0.280 RESID 80 (F): -1.328 0.021 -0.925 -0.644 0.617 -0.403 RESID 81 (E): 1.915 0.022 -1.446 -0.320 0.525 -0.281 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 76 Average Difference: 0.094 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 81 Average Difference: -0.016 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 76 Average Difference: -0.201 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 80 Average Difference: -0.195 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 78 Average Difference: -0.123 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 76 Average Difference: -0.048 +/- 0.429 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.924 -0.963 RESID 2 (D): HA 4.440 4.440 4.703 -0.263 RESID 2 (D): C 178.594 178.594 177.470 1.124 RESID 2 (D): CA 57.997 57.997 56.103 1.893 RESID 2 (D): CB 40.098 40.098 41.180 -1.082 RESID 2 (D): H 8.260 8.260 8.809 -0.549 RESID 3 (S): N 115.401 115.401 114.571 0.830 RESID 3 (S): HA 4.358 4.358 4.445 -0.087 RESID 3 (S): C 177.657 177.657 176.231 1.426 RESID 3 (S): CA 60.656 60.656 59.788 0.868 RESID 3 (S): CB 62.319 62.319 63.332 -1.013 RESID 3 (S): H 8.112 8.112 7.952 0.160 RESID 4 (E): N 122.287 122.287 121.470 0.817 RESID 4 (E): HA 4.045 4.045 4.095 -0.050 RESID 4 (E): C 180.035 180.035 178.998 1.037 RESID 4 (E): CA 59.072 59.072 59.588 -0.516 RESID 4 (E): CB 28.538 28.538 29.316 -0.778 RESID 4 (E): H 8.472 8.472 8.698 -0.226 RESID 5 (R): N 121.026 121.026 116.660 4.366 RESID 5 (R): HA 3.894 3.894 4.051 -0.157 RESID 5 (R): C 178.298 178.298 177.970 0.328 RESID 5 (R): CA 60.564 60.564 59.514 1.050 RESID 5 (R): CB 30.681 30.681 29.673 1.008 RESID 5 (R): H 8.771 8.771 8.096 0.675 RESID 6 (D): N 119.775 119.775 120.904 -1.129 RESID 6 (D): HA 4.455 4.455 4.535 -0.080 RESID 6 (D): C 178.676 178.676 178.139 0.537 RESID 6 (D): CA 57.956 57.956 56.903 1.053 RESID 6 (D): CB 40.774 40.774 40.907 -0.133 RESID 6 (D): H 7.889 7.889 7.739 0.150 RESID 7 (K): N 119.937 119.937 119.867 0.070 RESID 7 (K): HA 4.014 4.014 3.947 0.067 RESID 7 (K): C 178.977 178.977 178.855 0.122 RESID 7 (K): CA 59.793 59.793 59.629 0.164 RESID 7 (K): CB 32.850 32.850 32.364 0.486 RESID 7 (K): H 7.950 7.950 8.213 -0.263 RESID 8 (A): N 122.436 122.436 120.813 1.623 RESID 8 (A): HA 4.478 4.478 4.159 0.319 RESID 8 (A): C 178.764 178.764 179.485 -0.721 RESID 8 (A): CA 55.168 55.168 54.873 0.295 RESID 8 (A): CB 19.502 19.502 18.585 0.916 RESID 8 (A): H 7.976 7.976 7.904 0.072 RESID 9 (R): N 118.059 118.059 116.793 1.266 RESID 9 (R): HA 3.801 3.801 4.042 -0.241 RESID 9 (R): C 177.874 177.874 178.452 -0.578 RESID 9 (R): CA 59.794 59.794 58.826 0.968 RESID 9 (R): CB 29.989 29.989 29.846 0.143 RESID 9 (R): H 8.489 8.489 8.149 0.340 RESID 10 (K): N 118.064 118.064 119.312 -1.248 RESID 10 (K): HA 4.138 4.138 4.123 0.015 RESID 10 (K): C 178.619 178.619 178.912 -0.293 RESID 10 (K): CA 59.421 59.421 58.603 0.818 RESID 10 (K): CB 32.467 32.467 31.788 0.679 RESID 10 (K): H 7.833 7.833 8.407 -0.574 RESID 11 (E): N 118.845 118.845 119.857 -1.012 RESID 11 (E): HA 4.107 4.107 4.101 0.006 RESID 11 (E): C 180.137 180.137 179.052 1.085 RESID 11 (E): CA 59.803 59.803 59.379 0.424 RESID 11 (E): CB 29.248 29.248 29.254 -0.006 RESID 11 (E): H 7.991 7.991 7.992 -0.001 RESID 12 (V): N 120.562 120.562 114.288 6.274 RESID 12 (V): HA 3.851 3.851 3.874 -0.023 RESID 12 (V): C 178.182 178.182 177.783 0.399 RESID 12 (V): CA 66.625 66.625 65.533 1.092 RESID 12 (V): CB 31.784 31.784 31.581 0.203 RESID 12 (V): H 8.173 8.173 7.331 0.842 RESID 13 (E): N 117.912 117.912 122.194 -4.282 RESID 13 (E): HA 3.841 3.841 3.977 -0.136 RESID 13 (E): C 179.959 179.959 178.949 1.010 RESID 13 (E): CA 60.498 60.498 60.315 0.183 RESID 13 (E): CB 30.014 30.014 29.446 0.568 RESID 13 (E): H 8.624 8.624 8.438 0.186 RESID 14 (E): N 117.909 117.909 119.562 -1.653 RESID 14 (E): HA 4.025 4.025 4.082 -0.057 RESID 14 (E): C 179.020 179.020 179.023 -0.003 RESID 14 (E): CA 59.442 59.442 59.123 0.319 RESID 14 (E): CB 29.257 29.257 29.247 0.010 RESID 14 (E): H 8.904 8.904 8.436 0.468 RESID 15 (Y): N 122.592 122.592 121.417 1.175 RESID 15 (Y): HA 4.359 4.359 4.122 0.237 RESID 15 (Y): C 177.581 177.581 177.942 -0.361 RESID 15 (Y): CA 62.430 62.430 62.095 0.335 RESID 15 (Y): CB 38.541 38.541 38.615 -0.074 RESID 15 (Y): H 8.170 8.170 8.285 -0.115 RESID 16 (V): N 116.497 116.497 118.652 -2.155 RESID 16 (V): HA 3.386 3.386 3.544 -0.158 RESID 16 (V): C 177.221 177.221 177.978 -0.757 RESID 16 (V): CA 68.053 68.053 66.982 1.071 RESID 16 (V): CB 31.427 31.427 31.474 -0.047 RESID 16 (V): H 7.953 7.953 8.425 -0.472 RESID 17 (K): N 118.530 118.530 118.777 -0.247 RESID 17 (K): HA 3.922 3.922 4.005 -0.083 RESID 17 (K): C 179.742 179.742 178.680 1.062 RESID 17 (K): CA 60.145 60.145 59.615 0.530 RESID 17 (K): CB 32.827 32.827 31.928 0.899 RESID 17 (K): H 8.274 8.274 8.341 -0.067 RESID 18 (K): N 121.031 121.031 120.754 0.277 RESID 18 (K): HA 4.018 4.018 4.029 -0.011 RESID 18 (K): C 178.962 178.962 178.735 0.227 RESID 18 (K): CA 59.085 59.085 59.539 -0.455 RESID 18 (K): CB 32.132 32.132 32.408 -0.276 RESID 18 (K): H 7.946 7.946 8.023 -0.077 RESID 19 (I): N 120.718 120.718 119.486 1.232 RESID 19 (I): HA 3.727 3.727 3.780 -0.053 RESID 19 (I): C 172.120 172.120 178.182 -6.062 RESID 19 (I): CA 62.128 62.128 63.769 -1.641 RESID 19 (I): CB 35.988 35.988 37.210 -1.222 RESID 19 (I): H 7.796 7.796 8.090 -0.294 RESID 20 (V): N 124.792 124.792 121.536 3.256 RESID 20 (V): HA 3.312 3.312 3.497 -0.185 RESID 20 (V): C 177.873 177.873 178.024 -0.151 RESID 20 (V): CA 67.738 67.738 67.091 0.647 RESID 20 (V): CB 31.772 31.772 31.288 0.483 RESID 20 (V): H 9.190 9.190 8.655 0.535 RESID 21 (G): N 106.034 106.034 107.701 -1.667 RESID 21 (G): C 177.470 177.470 176.121 1.349 RESID 21 (G): CA 47.226 47.226 47.367 -0.141 RESID 21 (G): H 8.117 8.117 7.948 0.169 RESID 22 (E): N 122.282 122.282 121.791 0.491 RESID 22 (E): HA 4.104 4.104 3.997 0.107 RESID 22 (E): C 178.827 178.827 179.363 -0.536 RESID 22 (E): CA 59.016 59.016 58.995 0.021 RESID 22 (E): CB 29.619 29.619 28.966 0.653 RESID 22 (E): H 8.197 8.197 8.441 -0.244 RESID 23 (S): N 116.812 116.812 116.836 -0.024 RESID 23 (S): HA 4.201 4.201 4.159 0.042 RESID 23 (S): C 177.084 177.084 176.372 0.712 RESID 23 (S): CA 61.998 61.998 62.092 -0.094 RESID 23 (S): CB 62.105 62.105 62.984 -0.879 RESID 23 (S): H 8.285 8.285 8.422 -0.137 RESID 24 (Y): N 120.879 120.879 120.077 0.802 RESID 24 (Y): HA 4.396 4.396 4.343 0.053 RESID 24 (Y): C 178.846 178.846 176.154 2.692 RESID 24 (Y): CA 61.189 61.189 59.815 1.374 RESID 24 (Y): CB 37.866 37.866 37.938 -0.072 RESID 24 (Y): H 8.254 8.254 7.784 0.470 RESID 25 (A): N 122.124 122.124 120.395 1.729 RESID 25 (A): HA 4.251 4.251 4.279 -0.028 RESID 25 (A): C 178.999 178.999 178.169 0.830 RESID 25 (A): CA 54.608 54.608 53.633 0.975 RESID 25 (A): CB 18.108 18.108 19.499 -1.391 RESID 25 (A): H 8.018 8.018 7.833 0.185 RESID 26 (K): N 115.251 115.251 117.236 -1.985 RESID 26 (K): HA 4.459 4.459 4.443 0.016 RESID 26 (K): C 176.598 176.598 177.205 -0.607 RESID 26 (K): CA 56.209 56.209 56.655 -0.446 RESID 26 (K): CB 33.191 33.191 33.403 -0.212 RESID 26 (K): H 7.533 7.533 8.087 -0.554 RESID 27 (S): N 115.400 115.400 116.633 -1.233 RESID 27 (S): HA 4.332 4.332 4.675 -0.343 RESID 27 (S): C 174.768 174.768 173.783 0.985 RESID 27 (S): CA 58.808 58.808 58.405 0.403 RESID 27 (S): CB 63.397 63.397 64.215 -0.818 RESID 27 (S): H 7.570 7.570 7.750 -0.180 RESID 28 (T): N 114.468 114.468 117.043 -2.575 RESID 28 (T): HA 4.649 4.649 4.681 -0.032 RESID 28 (T): CA 60.242 60.242 61.456 -1.214 RESID 28 (T): CB 71.544 71.544 71.547 -0.003 RESID 28 (T): H 7.725 7.725 7.838 -0.113 RESID 29 (K): HA 4.300 4.300 3.928 0.372 RESID 29 (K): CA 57.974 57.974 59.263 -1.289 RESID 29 (K): CB 32.820 32.820 32.199 0.621 RESID 30 (K): HA 4.154 4.154 4.145 0.009 RESID 30 (K): CA 58.725 58.725 57.823 0.902 RESID 31 (R): HA 4.533 4.533 4.356 0.177 RESID 31 (R): CA 56.137 56.137 55.783 0.354 RESID 31 (R): CB 31.003 31.003 28.488 2.514 RESID 32 (H): HA 4.570 4.570 4.462 0.108 RESID 32 (H): C 176.136 176.136 177.000 -0.864 RESID 32 (H): CA 58.689 58.689 59.065 -0.376 RESID 32 (H): CB 30.731 30.731 29.701 1.030 RESID 33 (T): N 111.162 111.162 114.461 -3.299 RESID 33 (T): HA 3.976 3.976 3.966 0.010 RESID 33 (T): C 176.807 176.807 176.328 0.479 RESID 33 (T): CA 65.194 65.194 66.489 -1.295 RESID 33 (T): CB 68.428 68.428 68.230 0.198 RESID 33 (T): H 8.355 8.355 8.554 -0.199 RESID 34 (I): N 123.220 123.220 120.578 2.642 RESID 34 (I): HA 4.047 4.047 3.739 0.308 RESID 34 (I): C 176.944 176.944 177.730 -0.786 RESID 34 (I): CA 63.746 63.746 63.299 0.447 RESID 34 (I): CB 37.905 37.905 36.814 1.091 RESID 34 (I): H 7.824 7.824 7.962 -0.138 RESID 35 (T): N 118.694 118.694 116.028 2.666 RESID 35 (T): HA 4.103 4.103 3.838 0.265 RESID 35 (T): C 175.385 175.385 176.520 -1.135 RESID 35 (T): CA 63.339 63.339 65.809 -2.470 RESID 35 (T): CB 68.428 68.428 68.241 0.187 RESID 35 (T): H 8.053 8.053 8.354 -0.301 RESID 36 (V): N 120.252 120.252 122.730 -2.478 RESID 36 (V): HA 3.494 3.494 3.650 -0.156 RESID 36 (V): C 177.667 177.667 176.653 1.014 RESID 36 (V): CA 66.312 66.312 66.139 0.173 RESID 36 (V): CB 31.787 31.787 31.549 0.238 RESID 36 (V): H 8.148 8.148 8.023 0.125 RESID 37 (A): N 121.815 121.815 122.152 -0.337 RESID 37 (A): HA 4.168 4.168 3.934 0.234 RESID 37 (A): C 180.404 180.404 179.401 1.003 RESID 37 (A): CA 55.062 55.062 55.273 -0.211 RESID 37 (A): CB 18.114 18.114 17.952 0.162 RESID 37 (A): H 7.526 7.526 8.011 -0.485 RESID 38 (L): N 122.124 122.124 118.958 3.166 RESID 38 (L): HA 3.574 3.574 3.920 -0.346 RESID 38 (L): C 177.815 177.815 178.577 -0.762 RESID 38 (L): CA 57.671 57.671 57.523 0.148 RESID 38 (L): CB 40.383 40.383 41.709 -1.327 RESID 38 (L): H 7.987 7.987 7.938 0.049 RESID 39 (V): N 119.627 119.627 118.946 0.681 RESID 39 (V): HA 3.295 3.295 3.457 -0.162 RESID 39 (V): C 178.084 178.084 177.732 0.352 RESID 39 (V): CA 67.710 67.710 67.210 0.500 RESID 39 (V): CB 31.393 31.393 31.508 -0.115 RESID 39 (V): H 8.410 8.410 7.723 0.687 RESID 40 (N): N 117.904 117.904 117.941 -0.037 RESID 40 (N): HA 4.528 4.528 4.363 0.165 RESID 40 (N): C 177.814 177.814 177.379 0.435 RESID 40 (N): CA 56.214 56.214 56.533 -0.319 RESID 40 (N): CB 37.990 37.990 38.443 -0.453 RESID 40 (N): H 8.211 8.211 8.475 -0.264 RESID 41 (E): N 122.117 122.117 120.744 1.373 RESID 41 (E): HA 4.330 4.330 4.115 0.215 RESID 41 (E): C 179.186 179.186 178.798 0.388 RESID 41 (E): CA 59.444 59.444 58.894 0.550 RESID 41 (E): CB 28.935 28.935 29.427 -0.492 RESID 41 (E): H 7.895 7.895 8.042 -0.147 RESID 42 (L): N 118.997 118.997 118.687 0.310 RESID 42 (L): HA 4.036 4.036 3.879 0.157 RESID 42 (L): C 179.072 179.072 178.993 0.079 RESID 42 (L): CA 58.028 58.028 58.392 -0.363 RESID 42 (L): CB 41.053 41.053 41.551 -0.498 RESID 42 (L): H 8.915 8.915 8.605 0.310 RESID 43 (N): N 117.439 117.439 116.548 0.891 RESID 43 (N): HA 4.560 4.560 4.554 0.006 RESID 43 (N): C 177.692 177.692 177.231 0.461 RESID 43 (N): CA 56.224 56.224 56.237 -0.013 RESID 43 (N): CB 38.241 38.241 38.291 -0.050 RESID 43 (N): H 8.436 8.436 7.934 0.502 RESID 44 (N): N 121.188 121.188 120.724 0.464 RESID 44 (N): HA 4.647 4.647 4.871 -0.224 RESID 44 (N): C 178.704 178.704 177.694 1.010 RESID 44 (N): CA 56.233 56.233 55.433 0.800 RESID 44 (N): CB 37.466 37.466 38.565 -1.099 RESID 44 (N): H 8.079 8.079 7.822 0.257 RESID 45 (I): N 124.315 124.315 121.256 3.059 RESID 45 (I): HA 3.985 3.985 3.813 0.172 RESID 45 (I): C 177.925 177.925 178.233 -0.308 RESID 45 (I): CA 65.578 65.578 65.709 -0.131 RESID 45 (I): CB 38.903 38.903 37.723 1.180 RESID 45 (I): H 8.533 8.533 8.813 -0.280 RESID 46 (K): N 119.624 119.624 120.089 -0.465 RESID 46 (K): HA 3.743 3.743 3.976 -0.233 RESID 46 (K): C 177.699 177.699 178.861 -1.162 RESID 46 (K): CA 60.161 60.161 60.326 -0.165 RESID 46 (K): CB 31.420 31.420 32.211 -0.791 RESID 46 (K): H 8.660 8.660 7.881 0.779 RESID 47 (N): N 116.034 116.034 118.441 -2.407 RESID 47 (N): HA 4.468 4.468 4.365 0.103 RESID 47 (N): C 177.768 177.768 177.362 0.406 RESID 47 (N): CA 56.538 56.538 56.446 0.092 RESID 47 (N): CB 37.882 37.882 38.367 -0.485 RESID 47 (N): H 8.344 8.344 8.320 0.024 RESID 48 (E): N 121.665 121.665 121.279 0.386 RESID 48 (E): HA 4.044 4.044 3.926 0.118 RESID 48 (E): C 179.915 179.915 178.962 0.953 RESID 48 (E): CA 59.444 59.444 59.629 -0.185 RESID 48 (E): CB 29.230 29.230 29.789 -0.559 RESID 48 (E): H 8.301 8.301 8.507 -0.206 RESID 49 (Y): N 117.600 117.600 118.540 -0.940 RESID 49 (Y): HA 3.992 3.992 4.355 -0.363 RESID 49 (Y): C 178.275 178.275 178.242 0.033 RESID 49 (Y): CA 64.508 64.508 61.531 2.977 RESID 49 (Y): CB 37.881 37.881 38.654 -0.773 RESID 49 (Y): H 8.581 8.581 8.509 0.072 RESID 50 (L): N 122.126 122.126 121.225 0.901 RESID 50 (L): HA 4.181 4.181 3.799 0.382 RESID 50 (L): C 180.089 180.089 178.726 1.363 RESID 50 (L): CA 59.061 59.061 58.735 0.326 RESID 50 (L): CB 40.096 40.096 41.571 -1.475 RESID 50 (L): H 9.207 9.207 8.771 0.436 RESID 51 (N): N 117.124 117.124 117.216 -0.092 RESID 51 (N): HA 4.535 4.535 4.375 0.160 RESID 51 (N): C 177.522 177.522 177.554 -0.032 RESID 51 (N): CA 56.240 56.240 56.584 -0.344 RESID 51 (N): CB 37.898 37.898 38.507 -0.609 RESID 51 (N): H 7.634 7.634 8.471 -0.837 RESID 52 (K): N 119.154 119.154 120.009 -0.855 RESID 52 (K): HA 4.037 4.037 3.964 0.073 RESID 52 (K): C 179.905 179.905 179.197 0.708 RESID 52 (K): CA 59.803 59.803 59.499 0.304 RESID 52 (K): CB 33.215 33.215 32.320 0.895 RESID 52 (K): H 7.663 7.663 7.787 -0.124 RESID 53 (I): N 121.662 121.662 121.042 0.620 RESID 53 (I): HA 3.532 3.532 3.950 -0.418 RESID 53 (I): C 178.489 178.489 178.793 -0.304 RESID 53 (I): CA 65.906 65.906 64.821 1.085 RESID 53 (I): CB 38.249 38.249 38.370 -0.120 RESID 53 (I): H 8.493 8.493 8.605 -0.112 RESID 54 (V): N 119.477 119.477 119.550 -0.073 RESID 54 (V): HA 3.647 3.647 3.828 -0.181 RESID 54 (V): C 176.683 176.683 176.369 0.314 RESID 54 (V): CA 66.643 66.643 64.474 2.169 RESID 54 (V): CB 31.448 31.448 31.890 -0.442 RESID 54 (V): H 7.598 7.598 8.353 -0.755 RESID 55 (E): N 114.467 114.467 117.950 -3.483 RESID 55 (E): HA 4.281 4.281 4.326 -0.045 RESID 55 (E): C 176.914 176.914 176.022 0.892 RESID 55 (E): CA 56.195 56.195 56.007 0.188 RESID 55 (E): CB 30.354 30.354 29.871 0.483 RESID 55 (E): H 7.064 7.064 7.596 -0.532 RESID 56 (S): N 116.806 116.806 115.787 1.019 RESID 56 (S): HA 4.435 4.435 4.405 0.030 RESID 56 (S): C 175.566 175.566 174.993 0.573 RESID 56 (S): CA 60.163 60.163 59.793 0.370 RESID 56 (S): CB 64.439 64.439 63.725 0.714 RESID 56 (S): H 7.504 7.504 7.376 0.128 RESID 57 (T): N 111.347 111.347 118.004 -6.657 RESID 57 (T): HA 4.539 4.539 4.228 0.311 RESID 57 (T): C 174.424 174.424 174.048 0.376 RESID 57 (T): CA 61.518 61.518 63.410 -1.893 RESID 57 (T): CB 70.377 70.377 69.034 1.343 RESID 57 (T): H 9.083 9.083 8.350 0.733 RESID 58 (S): N 115.415 115.415 116.812 -1.397 RESID 58 (S): HA 5.059 5.059 4.795 0.264 RESID 58 (S): C 174.278 174.278 175.171 -0.893 RESID 58 (S): CA 56.928 56.928 57.474 -0.546 RESID 58 (S): CB 66.570 66.570 65.006 1.564 RESID 58 (S): H 7.689 7.689 7.777 -0.088 RESID 59 (E): N 124.305 124.305 126.938 -2.633 RESID 59 (E): HA 3.990 3.990 4.000 -0.010 RESID 59 (E): C 179.113 179.113 177.429 1.684 RESID 59 (E): CA 60.159 60.159 59.373 0.785 RESID 59 (E): CB 29.616 29.616 28.919 0.697 RESID 59 (E): H 9.719 9.719 9.079 0.640 RESID 60 (S): N 115.406 115.406 113.272 2.134 RESID 60 (S): HA 4.249 4.249 4.570 -0.321 RESID 60 (S): C 177.307 177.307 175.670 1.637 RESID 60 (S): CA 61.259 61.259 59.591 1.668 RESID 60 (S): CB 61.960 61.960 62.837 -0.877 RESID 60 (S): H 8.614 8.614 8.409 0.205 RESID 61 (Q): N 121.656 121.656 120.465 1.191 RESID 61 (Q): HA 4.107 4.107 4.425 -0.318 RESID 61 (Q): C 178.777 178.777 176.773 2.004 RESID 61 (Q): CA 58.743 58.743 56.777 1.966 RESID 61 (Q): CB 28.900 28.900 29.057 -0.157 RESID 61 (Q): H 7.669 7.669 7.493 0.176 RESID 62 (L): N 118.689 118.689 120.699 -2.010 RESID 62 (L): HA 4.035 4.035 3.968 0.067 RESID 62 (L): C 178.363 178.363 178.870 -0.507 RESID 62 (L): CA 58.725 58.725 58.009 0.716 RESID 62 (L): CB 41.836 41.836 41.727 0.109 RESID 62 (L): H 7.736 7.736 7.700 0.036 RESID 63 (Q): N 117.441 117.441 116.998 0.443 RESID 63 (Q): HA 4.078 4.078 4.019 0.059 RESID 63 (Q): C 179.312 179.312 177.831 1.481 RESID 63 (Q): CA 59.062 59.062 58.622 0.440 RESID 63 (Q): CB 27.819 27.819 28.312 -0.493 RESID 63 (Q): H 7.943 7.943 7.530 0.413 RESID 64 (I): N 120.406 120.406 120.000 0.406 RESID 64 (I): HA 3.809 3.809 4.017 -0.208 RESID 64 (I): C 178.734 178.734 177.676 1.058 RESID 64 (I): CA 64.722 64.722 61.275 3.447 RESID 64 (I): CB 37.971 37.971 36.827 1.145 RESID 64 (I): H 7.544 7.544 7.569 -0.025 RESID 65 (L): N 120.247 120.247 121.052 -0.805 RESID 65 (L): HA 4.212 4.212 3.995 0.217 RESID 65 (L): C 179.685 179.685 178.970 0.715 RESID 65 (L): CA 58.004 58.004 58.399 -0.395 RESID 65 (L): CB 42.553 42.553 41.203 1.351 RESID 65 (L): H 8.361 8.361 8.554 -0.193 RESID 66 (M): N 118.685 118.685 117.544 1.141 RESID 66 (M): HA 3.918 3.918 3.962 -0.044 RESID 66 (M): C 178.906 178.906 178.361 0.545 RESID 66 (M): CA 59.467 59.467 59.654 -0.187 RESID 66 (M): CB 33.519 33.519 32.167 1.352 RESID 66 (M): H 8.458 8.458 7.615 0.843 RESID 67 (M): N 118.685 118.685 118.116 0.569 RESID 67 (M): HA 4.098 4.098 4.032 0.066 RESID 67 (M): C 178.781 178.781 178.482 0.299 RESID 67 (M): CA 58.379 58.379 58.790 -0.411 RESID 67 (M): CB 32.031 32.031 32.249 -0.218 RESID 67 (M): H 7.559 7.559 7.698 -0.139 RESID 68 (E): N 122.128 122.128 120.812 1.316 RESID 68 (E): HA 3.990 3.990 3.932 0.058 RESID 68 (E): C 178.803 178.803 178.793 0.010 RESID 68 (E): CA 59.459 59.459 60.184 -0.725 RESID 68 (E): CB 30.706 30.706 29.375 1.331 RESID 68 (E): H 8.895 8.895 8.734 0.161 RESID 69 (S): N 114.769 114.769 115.320 -0.551 RESID 69 (S): HA 2.872 2.872 3.297 -0.425 RESID 69 (S): C 175.801 175.801 176.348 -0.547 RESID 69 (S): CA 62.000 62.000 61.855 0.145 RESID 69 (S): CB 62.282 62.282 62.371 -0.089 RESID 69 (S): H 8.161 8.161 7.943 0.218 RESID 70 (R): N 120.552 120.552 121.500 -0.948 RESID 70 (R): HA 3.744 3.744 3.692 0.052 RESID 70 (R): C 177.654 177.654 178.611 -0.957 RESID 70 (R): CA 59.793 59.793 59.419 0.374 RESID 70 (R): CB 29.974 29.974 29.774 0.200 RESID 70 (R): H 6.945 6.945 7.816 -0.871 RESID 71 (S): N 113.064 113.064 115.716 -2.652 RESID 71 (S): HA 4.275 4.275 4.107 0.168 RESID 71 (S): C 177.491 177.491 176.297 1.194 RESID 71 (S): CA 61.571 61.571 62.402 -0.831 RESID 71 (S): CB 62.710 62.710 62.623 0.087 RESID 71 (S): H 7.721 7.721 8.156 -0.435 RESID 72 (K): N 121.657 121.657 121.770 -0.113 RESID 72 (K): HA 4.170 4.170 4.004 0.166 RESID 72 (K): C 180.429 180.429 178.694 1.735 RESID 72 (K): CA 58.725 58.725 59.434 -0.709 RESID 72 (K): CB 32.131 32.131 32.262 -0.131 RESID 72 (K): H 8.414 8.414 7.802 0.612 RESID 73 (V): N 123.222 123.222 120.442 2.780 RESID 73 (V): HA 3.598 3.598 3.661 -0.063 RESID 73 (V): C 176.929 176.929 177.452 -0.523 RESID 73 (V): CA 66.975 66.975 67.155 -0.180 RESID 73 (V): CB 31.704 31.704 31.706 -0.002 RESID 73 (V): H 8.421 8.421 8.268 0.153 RESID 74 (D): N 120.101 120.101 119.706 0.395 RESID 74 (D): HA 4.393 4.393 4.286 0.107 RESID 74 (D): C 180.001 180.001 178.233 1.768 RESID 74 (D): CA 57.324 57.324 58.084 -0.760 RESID 74 (D): CB 39.326 39.326 41.020 -1.694 RESID 74 (D): H 8.674 8.674 8.478 0.196 RESID 75 (E): N 121.349 121.349 119.743 1.606 RESID 75 (E): HA 4.113 4.113 3.983 0.130 RESID 75 (E): C 178.732 178.732 178.687 0.045 RESID 75 (E): CA 59.083 59.083 59.336 -0.253 RESID 75 (E): CB 29.975 29.975 29.787 0.188 RESID 75 (E): H 8.475 8.475 8.111 0.364 RESID 76 (A): N 124.160 124.160 122.312 1.848 RESID 76 (A): HA 4.281 4.281 4.143 0.138 RESID 76 (A): C 179.906 179.906 180.035 -0.129 RESID 76 (A): CA 55.530 55.530 55.237 0.292 RESID 76 (A): CB 17.424 17.424 18.493 -1.069 RESID 76 (A): H 7.944 7.944 8.070 -0.126 RESID 77 (V): N 117.439 117.439 118.451 -1.012 RESID 77 (V): HA 3.644 3.644 3.600 0.044 RESID 77 (V): C 178.784 178.784 178.310 0.474 RESID 77 (V): CA 66.958 66.958 66.945 0.013 RESID 77 (V): CB 31.807 31.807 31.790 0.017 RESID 77 (V): H 8.204 8.204 8.524 -0.320 RESID 78 (S): N 113.687 113.687 113.183 0.504 RESID 78 (S): HA 4.266 4.266 4.501 -0.235 RESID 78 (S): C 176.762 176.762 175.476 1.286 RESID 78 (S): CA 61.241 61.241 60.544 0.697 RESID 78 (S): CB 62.678 62.678 63.155 -0.477 RESID 78 (S): H 7.935 7.935 8.339 -0.404 RESID 79 (K): N 121.029 121.029 120.039 0.990 RESID 79 (K): HA 4.070 4.070 4.077 -0.007 RESID 79 (K): C 178.135 178.135 177.873 0.262 RESID 79 (K): CA 58.723 58.723 58.781 -0.058 RESID 79 (K): CB 32.489 32.489 32.652 -0.163 RESID 79 (K): H 7.989 7.989 7.882 0.107 RESID 80 (F): N 117.437 117.437 115.613 1.824 RESID 80 (F): HA 4.490 4.490 4.375 0.115 RESID 80 (F): C 176.236 176.236 176.635 -0.399 RESID 80 (F): CA 59.444 59.444 59.716 -0.272 RESID 80 (F): CB 40.032 40.032 39.957 0.075 RESID 80 (F): H 7.838 7.838 7.605 0.233 RESID 81 (E): N 120.092 120.092 117.153 2.939 RESID 81 (E): HA 4.290 4.290 4.282 0.008 RESID 81 (E): C 175.715 175.715 176.259 -0.544 RESID 81 (E): CA 56.928 56.928 56.816 0.112 RESID 81 (E): CB 29.997 29.997 29.803 0.194 RESID 81 (E): H 7.864 7.864 8.427 -0.563 N HA C CA CB H RESID 3 (S): 0.830 -0.087 1.426 0.868 -1.013 0.160 RESID 4 (E): 0.817 -0.050 1.037 -0.516 -0.778 -0.226 RESID 5 (R): 4.366 -0.157 0.328 1.050 1.008 0.675 RESID 6 (D): -1.129 -0.080 0.537 1.053 -0.133 0.150 RESID 7 (K): 0.070 0.067 0.122 0.164 0.486 -0.263 RESID 8 (A): 1.623 0.319 -0.721 0.295 0.916 0.072 RESID 9 (R): 1.266 -0.241 -0.578 0.968 0.143 0.340 RESID 10 (K): -1.248 0.015 -0.293 0.818 0.679 -0.574 RESID 11 (E): -1.012 0.006 1.085 0.424 -0.006 -0.001 RESID 12 (V): 6.274 -0.023 0.399 1.092 0.203 0.842 RESID 13 (E): -4.282 -0.136 1.010 0.183 0.568 0.186 RESID 14 (E): -1.653 -0.057 -0.003 0.319 0.010 0.468 RESID 15 (Y): 1.175 0.237 -0.361 0.335 -0.074 -0.115 RESID 16 (V): -2.155 -0.158 -0.757 1.071 -0.047 -0.472 RESID 17 (K): -0.247 -0.083 1.062 0.530 0.899 -0.067 RESID 18 (K): 0.277 -0.011 0.227 -0.455 -0.276 -0.077 RESID 19 (I): 1.232 -0.053 -6.062 -1.641 -1.222 -0.294 RESID 20 (V): 3.256 -0.185 -0.151 0.647 0.483 0.535 RESID 21 (G): -1.667 ----- 1.349 -0.141 ----- 0.169 RESID 22 (E): 0.491 0.107 -0.536 0.021 0.653 -0.244 RESID 23 (S): -0.024 0.042 0.712 -0.094 -0.879 -0.137 RESID 24 (Y): 0.802 0.053 2.692 1.374 -0.072 0.470 RESID 25 (A): 1.729 -0.028 0.830 0.975 -1.391 0.185 RESID 26 (K): -1.985 0.016 -0.607 -0.446 -0.212 -0.554 RESID 27 (S): -1.233 -0.343 0.985 0.403 -0.818 -0.180 RESID 28 (T): -2.575 -0.032 ----- -1.214 -0.003 -0.113 RESID 29 (K): ----- 0.372 ----- -1.289 0.621 ----- RESID 30 (K): ----- 0.009 ----- 0.902 ----- ----- RESID 31 (R): ----- 0.177 ----- 0.354 2.514 ----- RESID 32 (H): ----- 0.108 -0.864 -0.376 1.030 ----- RESID 33 (T): -3.299 0.010 0.479 -1.295 0.198 -0.199 RESID 34 (I): 2.642 0.308 -0.786 0.447 1.091 -0.138 RESID 35 (T): 2.666 0.265 -1.135 -2.470 0.187 -0.301 RESID 36 (V): -2.478 -0.156 1.014 0.173 0.238 0.125 RESID 37 (A): -0.337 0.234 1.003 -0.211 0.162 -0.485 RESID 38 (L): 3.166 -0.346 -0.762 0.148 -1.327 0.049 RESID 39 (V): 0.681 -0.162 0.352 0.500 -0.115 0.687 RESID 40 (N): -0.037 0.165 0.435 -0.319 -0.453 -0.264 RESID 41 (E): 1.373 0.215 0.388 0.550 -0.492 -0.147 RESID 42 (L): 0.310 0.157 0.079 -0.363 -0.498 0.310 RESID 43 (N): 0.891 0.006 0.461 -0.013 -0.050 0.502 RESID 44 (N): 0.464 -0.224 1.010 0.800 -1.099 0.257 RESID 45 (I): 3.059 0.172 -0.308 -0.131 1.180 -0.280 RESID 46 (K): -0.465 -0.233 -1.162 -0.165 -0.791 0.779 RESID 47 (N): -2.407 0.103 0.406 0.092 -0.485 0.024 RESID 48 (E): 0.386 0.118 0.953 -0.185 -0.559 -0.206 RESID 49 (Y): -0.940 -0.363 0.033 2.977 -0.773 0.072 RESID 50 (L): 0.901 0.382 1.363 0.326 -1.475 0.436 RESID 51 (N): -0.092 0.160 -0.032 -0.344 -0.609 -0.837 RESID 52 (K): -0.855 0.073 0.708 0.304 0.895 -0.124 RESID 53 (I): 0.620 -0.418 -0.304 1.085 -0.120 -0.112 RESID 54 (V): -0.073 -0.181 0.314 2.169 -0.442 -0.755 RESID 55 (E): -3.483 -0.045 0.892 0.188 0.483 -0.532 RESID 56 (S): 1.019 0.030 0.573 0.370 0.714 0.128 RESID 57 (T): -6.657 0.311 0.376 -1.893 1.343 0.733 RESID 58 (S): -1.397 0.264 -0.893 -0.546 1.564 -0.088 RESID 59 (E): -2.633 -0.010 1.684 0.785 0.697 0.640 RESID 60 (S): 2.134 -0.321 1.637 1.668 -0.877 0.205 RESID 61 (Q): 1.191 -0.318 2.004 1.966 -0.157 0.176 RESID 62 (L): -2.010 0.067 -0.507 0.716 0.109 0.036 RESID 63 (Q): 0.443 0.059 1.481 0.440 -0.493 0.413 RESID 64 (I): 0.406 -0.208 1.058 3.447 1.145 -0.025 RESID 65 (L): -0.805 0.217 0.715 -0.395 1.351 -0.193 RESID 66 (M): 1.141 -0.044 0.545 -0.187 1.352 0.843 RESID 67 (M): 0.569 0.066 0.299 -0.411 -0.218 -0.139 RESID 68 (E): 1.316 0.058 0.010 -0.725 1.331 0.161 RESID 69 (S): -0.551 -0.425 -0.547 0.145 -0.089 0.218 RESID 70 (R): -0.948 0.052 -0.957 0.374 0.200 -0.871 RESID 71 (S): -2.652 0.168 1.194 -0.831 0.087 -0.435 RESID 72 (K): -0.113 0.166 1.735 -0.709 -0.131 0.612 RESID 73 (V): 2.780 -0.063 -0.523 -0.180 -0.002 0.153 RESID 74 (D): 0.395 0.107 1.768 -0.760 -1.694 0.196 RESID 75 (E): 1.606 0.130 0.045 -0.253 0.188 0.364 RESID 76 (A): 1.848 0.138 -0.129 0.292 -1.069 -0.126 RESID 77 (V): -1.012 0.044 0.474 0.013 0.017 -0.320 RESID 78 (S): 0.504 -0.235 1.286 0.697 -0.477 -0.404 RESID 79 (K): 0.990 -0.007 0.262 -0.058 -0.163 0.107 RESID 80 (F): 1.824 0.115 -0.399 -0.272 0.075 0.233 RESID 81 (E): 2.939 0.008 -0.544 0.112 0.194 -0.563 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 76 Average Difference: -0.119 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 81 Average Difference: -0.011 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 76 Average Difference: -0.290 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 80 Average Difference: -0.220 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 78 Average Difference: -0.030 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 76 Average Difference: -0.017 +/- 0.396 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 119.721 0.240 RESID 2 (D): HA 4.440 4.440 4.339 0.101 RESID 2 (D): C 178.594 178.594 178.062 0.532 RESID 2 (D): CA 57.997 57.997 57.271 0.726 RESID 2 (D): CB 40.098 40.098 40.477 -0.379 RESID 2 (D): H 8.260 8.260 8.670 -0.410 RESID 3 (S): N 115.401 115.401 115.161 0.240 RESID 3 (S): HA 4.358 4.358 4.084 0.274 RESID 3 (S): C 177.657 177.657 176.569 1.088 RESID 3 (S): CA 60.656 60.656 60.925 -0.269 RESID 3 (S): CB 62.319 62.319 62.851 -0.532 RESID 3 (S): H 8.112 8.112 8.228 -0.116 RESID 4 (E): N 122.287 122.287 122.568 -0.281 RESID 4 (E): HA 4.045 4.045 4.141 -0.096 RESID 4 (E): C 180.035 180.035 178.332 1.703 RESID 4 (E): CA 59.072 59.072 58.578 0.494 RESID 4 (E): CB 28.538 28.538 29.747 -1.209 RESID 4 (E): H 8.472 8.472 7.728 0.744 RESID 5 (R): N 121.026 121.026 119.166 1.860 RESID 5 (R): HA 3.894 3.894 4.053 -0.159 RESID 5 (R): C 178.298 178.298 178.440 -0.142 RESID 5 (R): CA 60.564 60.564 59.247 1.317 RESID 5 (R): CB 30.681 30.681 29.726 0.955 RESID 5 (R): H 8.771 8.771 8.028 0.743 RESID 6 (D): N 119.775 119.775 120.585 -0.810 RESID 6 (D): HA 4.455 4.455 4.460 -0.004 RESID 6 (D): C 178.676 178.676 177.838 0.838 RESID 6 (D): CA 57.956 57.956 57.512 0.444 RESID 6 (D): CB 40.774 40.774 41.095 -0.321 RESID 6 (D): H 7.889 7.889 8.206 -0.317 RESID 7 (K): N 119.937 119.937 119.412 0.525 RESID 7 (K): HA 4.014 4.014 3.976 0.038 RESID 7 (K): C 178.977 178.977 178.866 0.111 RESID 7 (K): CA 59.793 59.793 59.352 0.441 RESID 7 (K): CB 32.850 32.850 31.914 0.936 RESID 7 (K): H 7.950 7.950 7.505 0.446 RESID 8 (A): N 122.436 122.436 122.838 -0.402 RESID 8 (A): HA 4.478 4.478 4.101 0.377 RESID 8 (A): C 178.764 178.764 179.488 -0.724 RESID 8 (A): CA 55.168 55.168 54.967 0.201 RESID 8 (A): CB 19.502 19.502 18.574 0.928 RESID 8 (A): H 7.976 7.976 8.612 -0.636 RESID 9 (R): N 118.059 118.059 116.864 1.195 RESID 9 (R): HA 3.801 3.801 4.009 -0.208 RESID 9 (R): C 177.874 177.874 178.471 -0.597 RESID 9 (R): CA 59.794 59.794 59.087 0.707 RESID 9 (R): CB 29.989 29.989 29.753 0.236 RESID 9 (R): H 8.489 8.489 8.261 0.228 RESID 10 (K): N 118.064 118.064 119.308 -1.244 RESID 10 (K): HA 4.138 4.138 4.164 -0.026 RESID 10 (K): C 178.619 178.619 179.045 -0.426 RESID 10 (K): CA 59.421 59.421 58.565 0.856 RESID 10 (K): CB 32.467 32.467 31.784 0.683 RESID 10 (K): H 7.833 7.833 8.425 -0.592 RESID 11 (E): N 118.845 118.845 119.856 -1.011 RESID 11 (E): HA 4.107 4.107 4.124 -0.017 RESID 11 (E): C 180.137 180.137 179.023 1.114 RESID 11 (E): CA 59.803 59.803 59.587 0.216 RESID 11 (E): CB 29.248 29.248 29.309 -0.061 RESID 11 (E): H 7.991 7.991 8.417 -0.426 RESID 12 (V): N 120.562 120.562 115.925 4.637 RESID 12 (V): HA 3.851 3.851 3.919 -0.068 RESID 12 (V): C 178.182 178.182 177.617 0.565 RESID 12 (V): CA 66.625 66.625 65.591 1.034 RESID 12 (V): CB 31.784 31.784 31.529 0.255 RESID 12 (V): H 8.173 8.173 7.572 0.601 RESID 13 (E): N 117.912 117.912 122.052 -4.140 RESID 13 (E): HA 3.841 3.841 3.913 -0.072 RESID 13 (E): C 179.959 179.959 178.914 1.045 RESID 13 (E): CA 60.498 60.498 60.630 -0.132 RESID 13 (E): CB 30.014 30.014 29.561 0.453 RESID 13 (E): H 8.624 8.624 8.503 0.121 RESID 14 (E): N 117.909 117.909 118.219 -0.310 RESID 14 (E): HA 4.025 4.025 4.010 0.015 RESID 14 (E): C 179.020 179.020 178.813 0.207 RESID 14 (E): CA 59.442 59.442 59.092 0.350 RESID 14 (E): CB 29.257 29.257 29.023 0.234 RESID 14 (E): H 8.904 8.904 8.484 0.420 RESID 15 (Y): N 122.592 122.592 121.094 1.498 RESID 15 (Y): HA 4.359 4.359 4.193 0.166 RESID 15 (Y): C 177.581 177.581 177.497 0.084 RESID 15 (Y): CA 62.430 62.430 61.814 0.616 RESID 15 (Y): CB 38.541 38.541 38.889 -0.348 RESID 15 (Y): H 8.170 8.170 7.475 0.695 RESID 16 (V): N 116.497 116.497 120.130 -3.633 RESID 16 (V): HA 3.386 3.386 3.464 -0.078 RESID 16 (V): C 177.221 177.221 177.460 -0.239 RESID 16 (V): CA 68.053 68.053 67.332 0.721 RESID 16 (V): CB 31.427 31.427 31.503 -0.076 RESID 16 (V): H 7.953 7.953 8.193 -0.240 RESID 17 (K): N 118.530 118.530 118.949 -0.419 RESID 17 (K): HA 3.922 3.922 3.908 0.014 RESID 17 (K): C 179.742 179.742 178.660 1.082 RESID 17 (K): CA 60.145 60.145 59.650 0.495 RESID 17 (K): CB 32.827 32.827 32.208 0.619 RESID 17 (K): H 8.274 8.274 8.448 -0.174 RESID 18 (K): N 121.031 121.031 120.040 0.991 RESID 18 (K): HA 4.018 4.018 4.009 0.009 RESID 18 (K): C 178.962 178.962 178.788 0.174 RESID 18 (K): CA 59.085 59.085 59.389 -0.304 RESID 18 (K): CB 32.132 32.132 32.391 -0.259 RESID 18 (K): H 7.946 7.946 7.760 0.186 RESID 19 (I): N 120.718 120.718 119.713 1.005 RESID 19 (I): HA 3.727 3.727 3.657 0.070 RESID 19 (I): C 172.120 172.120 178.092 -5.972 RESID 19 (I): CA 62.128 62.128 64.751 -2.623 RESID 19 (I): CB 35.988 35.988 37.834 -1.846 RESID 19 (I): H 7.796 7.796 7.906 -0.110 RESID 20 (V): N 124.792 124.792 121.428 3.364 RESID 20 (V): HA 3.312 3.312 3.317 -0.005 RESID 20 (V): C 177.873 177.873 177.598 0.275 RESID 20 (V): CA 67.738 67.738 67.351 0.387 RESID 20 (V): CB 31.772 31.772 30.868 0.904 RESID 20 (V): H 9.190 9.190 8.695 0.495 RESID 21 (G): N 106.034 106.034 106.167 -0.133 RESID 21 (G): C 177.470 177.470 176.112 1.358 RESID 21 (G): CA 47.226 47.226 47.074 0.152 RESID 21 (G): H 8.117 8.117 7.674 0.443 RESID 22 (E): N 122.282 122.282 122.169 0.113 RESID 22 (E): HA 4.104 4.104 3.967 0.137 RESID 22 (E): C 178.827 178.827 178.986 -0.159 RESID 22 (E): CA 59.016 59.016 59.364 -0.348 RESID 22 (E): CB 29.619 29.619 29.562 0.057 RESID 22 (E): H 8.197 8.197 8.264 -0.067 RESID 23 (S): N 116.812 116.812 115.731 1.081 RESID 23 (S): HA 4.201 4.201 4.176 0.025 RESID 23 (S): C 177.084 177.084 175.625 1.459 RESID 23 (S): CA 61.998 61.998 61.454 0.544 RESID 23 (S): CB 62.105 62.105 62.904 -0.799 RESID 23 (S): H 8.285 8.285 7.860 0.425 RESID 24 (Y): N 120.879 120.879 118.613 2.266 RESID 24 (Y): HA 4.396 4.396 4.190 0.206 RESID 24 (Y): C 178.846 178.846 178.175 0.671 RESID 24 (Y): CA 61.189 61.189 59.360 1.829 RESID 24 (Y): CB 37.866 37.866 37.748 0.118 RESID 24 (Y): H 8.254 8.254 7.623 0.631 RESID 25 (A): N 122.124 122.124 121.867 0.257 RESID 25 (A): HA 4.251 4.251 4.141 0.110 RESID 25 (A): C 178.999 178.999 178.418 0.581 RESID 25 (A): CA 54.608 54.608 54.562 0.046 RESID 25 (A): CB 18.108 18.108 18.598 -0.490 RESID 25 (A): H 8.018 8.018 8.156 -0.138 RESID 26 (K): N 115.251 115.251 117.241 -1.990 RESID 26 (K): HA 4.459 4.459 4.426 0.033 RESID 26 (K): C 176.598 176.598 176.250 0.348 RESID 26 (K): CA 56.209 56.209 55.874 0.335 RESID 26 (K): CB 33.191 33.191 31.924 1.267 RESID 26 (K): H 7.533 7.533 8.085 -0.552 RESID 27 (S): N 115.400 115.400 115.343 0.057 RESID 27 (S): HA 4.332 4.332 4.359 -0.027 RESID 27 (S): C 174.768 174.768 174.493 0.275 RESID 27 (S): CA 58.808 58.808 58.497 0.311 RESID 27 (S): CB 63.397 63.397 63.755 -0.358 RESID 27 (S): H 7.570 7.570 7.537 0.033 RESID 28 (T): N 114.468 114.468 113.636 0.832 RESID 28 (T): HA 4.649 4.649 4.698 -0.049 RESID 28 (T): CA 60.242 60.242 60.229 0.013 RESID 28 (T): CB 71.544 71.544 70.708 0.836 RESID 28 (T): H 7.725 7.725 8.156 -0.431 RESID 29 (K): HA 4.300 4.300 4.269 0.031 RESID 29 (K): CA 57.974 57.974 58.791 -0.817 RESID 29 (K): CB 32.820 32.820 32.243 0.577 RESID 30 (K): HA 4.154 4.154 4.149 0.005 RESID 30 (K): CA 58.725 58.725 57.910 0.815 RESID 31 (R): HA 4.533 4.533 4.197 0.336 RESID 31 (R): CA 56.137 56.137 57.869 -1.732 RESID 31 (R): CB 31.003 31.003 30.086 0.917 RESID 32 (H): HA 4.570 4.570 4.251 0.319 RESID 32 (H): C 176.136 176.136 176.827 -0.691 RESID 32 (H): CA 58.689 58.689 60.015 -1.326 RESID 32 (H): CB 30.731 30.731 29.658 1.073 RESID 33 (T): N 111.162 111.162 115.833 -4.671 RESID 33 (T): HA 3.976 3.976 3.998 -0.022 RESID 33 (T): C 176.807 176.807 176.619 0.188 RESID 33 (T): CA 65.194 65.194 67.173 -1.979 RESID 33 (T): CB 68.428 68.428 68.361 0.068 RESID 33 (T): H 8.355 8.355 8.156 0.199 RESID 34 (I): N 123.220 123.220 121.242 1.978 RESID 34 (I): HA 4.047 4.047 3.628 0.419 RESID 34 (I): C 176.944 176.944 177.342 -0.398 RESID 34 (I): CA 63.746 63.746 64.961 -1.215 RESID 34 (I): CB 37.905 37.905 37.396 0.509 RESID 34 (I): H 7.824 7.824 8.025 -0.201 RESID 35 (T): N 118.694 118.694 117.654 1.040 RESID 35 (T): HA 4.103 4.103 3.842 0.261 RESID 35 (T): C 175.385 175.385 176.789 -1.404 RESID 35 (T): CA 63.339 63.339 66.931 -3.592 RESID 35 (T): CB 68.428 68.428 68.314 0.114 RESID 35 (T): H 8.053 8.053 7.636 0.417 RESID 36 (V): N 120.252 120.252 121.229 -0.977 RESID 36 (V): HA 3.494 3.494 3.723 -0.229 RESID 36 (V): C 177.667 177.667 177.141 0.526 RESID 36 (V): CA 66.312 66.312 66.456 -0.144 RESID 36 (V): CB 31.787 31.787 31.022 0.765 RESID 36 (V): H 8.148 8.148 8.173 -0.025 RESID 37 (A): N 121.815 121.815 122.478 -0.663 RESID 37 (A): HA 4.168 4.168 4.011 0.157 RESID 37 (A): C 180.404 180.404 179.395 1.009 RESID 37 (A): CA 55.062 55.062 54.973 0.089 RESID 37 (A): CB 18.114 18.114 18.111 0.003 RESID 37 (A): H 7.526 7.526 7.493 0.033 RESID 38 (L): N 122.124 122.124 119.538 2.586 RESID 38 (L): HA 3.574 3.574 3.594 -0.020 RESID 38 (L): C 177.815 177.815 178.157 -0.342 RESID 38 (L): CA 57.671 57.671 57.398 0.273 RESID 38 (L): CB 40.383 40.383 41.696 -1.313 RESID 38 (L): H 7.987 7.987 7.839 0.148 RESID 39 (V): N 119.627 119.627 119.384 0.243 RESID 39 (V): HA 3.295 3.295 3.450 -0.155 RESID 39 (V): C 178.084 178.084 177.978 0.106 RESID 39 (V): CA 67.710 67.710 66.627 1.083 RESID 39 (V): CB 31.393 31.393 30.646 0.747 RESID 39 (V): H 8.410 8.410 8.197 0.213 RESID 40 (N): N 117.904 117.904 118.088 -0.184 RESID 40 (N): HA 4.528 4.528 4.396 0.132 RESID 40 (N): C 177.814 177.814 178.040 -0.226 RESID 40 (N): CA 56.214 56.214 56.318 -0.104 RESID 40 (N): CB 37.990 37.990 37.993 -0.003 RESID 40 (N): H 8.211 8.211 8.493 -0.282 RESID 41 (E): N 122.117 122.117 121.385 0.732 RESID 41 (E): HA 4.330 4.330 4.206 0.124 RESID 41 (E): C 179.186 179.186 178.839 0.347 RESID 41 (E): CA 59.444 59.444 59.248 0.196 RESID 41 (E): CB 28.935 28.935 29.905 -0.970 RESID 41 (E): H 7.895 7.895 7.607 0.288 RESID 42 (L): N 118.997 118.997 119.199 -0.202 RESID 42 (L): HA 4.036 4.036 3.868 0.168 RESID 42 (L): C 179.072 179.072 178.869 0.203 RESID 42 (L): CA 58.028 58.028 58.675 -0.647 RESID 42 (L): CB 41.053 41.053 41.815 -0.762 RESID 42 (L): H 8.915 8.915 8.611 0.304 RESID 43 (N): N 117.439 117.439 116.124 1.315 RESID 43 (N): HA 4.560 4.560 4.399 0.161 RESID 43 (N): C 177.692 177.692 176.952 0.740 RESID 43 (N): CA 56.224 56.224 56.241 -0.017 RESID 43 (N): CB 38.241 38.241 38.246 -0.005 RESID 43 (N): H 8.436 8.436 8.345 0.091 RESID 44 (N): N 121.188 121.188 119.098 2.090 RESID 44 (N): HA 4.647 4.647 4.527 0.120 RESID 44 (N): C 178.704 178.704 177.383 1.321 RESID 44 (N): CA 56.233 56.233 56.002 0.231 RESID 44 (N): CB 37.466 37.466 38.428 -0.963 RESID 44 (N): H 8.079 8.079 7.553 0.526 RESID 45 (I): N 124.315 124.315 120.795 3.520 RESID 45 (I): HA 3.985 3.985 3.733 0.252 RESID 45 (I): C 177.925 177.925 177.921 0.004 RESID 45 (I): CA 65.578 65.578 65.558 0.020 RESID 45 (I): CB 38.903 38.903 37.470 1.433 RESID 45 (I): H 8.533 8.533 8.343 0.190 RESID 46 (K): N 119.624 119.624 121.058 -1.434 RESID 46 (K): HA 3.743 3.743 3.923 -0.180 RESID 46 (K): C 177.699 177.699 179.095 -1.396 RESID 46 (K): CA 60.161 60.161 60.450 -0.289 RESID 46 (K): CB 31.420 31.420 32.309 -0.889 RESID 46 (K): H 8.660 8.660 7.893 0.767 RESID 47 (N): N 116.034 116.034 117.600 -1.566 RESID 47 (N): HA 4.468 4.468 4.448 0.020 RESID 47 (N): C 177.768 177.768 177.775 -0.007 RESID 47 (N): CA 56.538 56.538 56.089 0.449 RESID 47 (N): CB 37.882 37.882 37.965 -0.083 RESID 47 (N): H 8.344 8.344 8.371 -0.027 RESID 48 (E): N 121.665 121.665 121.341 0.324 RESID 48 (E): HA 4.044 4.044 3.997 0.047 RESID 48 (E): C 179.915 179.915 178.952 0.963 RESID 48 (E): CA 59.444 59.444 59.641 -0.197 RESID 48 (E): CB 29.230 29.230 29.818 -0.588 RESID 48 (E): H 8.301 8.301 8.540 -0.239 RESID 49 (Y): N 117.600 117.600 119.096 -1.496 RESID 49 (Y): HA 3.992 3.992 4.325 -0.333 RESID 49 (Y): C 178.275 178.275 178.164 0.111 RESID 49 (Y): CA 64.508 64.508 61.371 3.137 RESID 49 (Y): CB 37.881 37.881 38.444 -0.563 RESID 49 (Y): H 8.581 8.581 8.632 -0.051 RESID 50 (L): N 122.126 122.126 121.123 1.003 RESID 50 (L): HA 4.181 4.181 3.800 0.381 RESID 50 (L): C 180.089 180.089 178.625 1.464 RESID 50 (L): CA 59.061 59.061 58.916 0.145 RESID 50 (L): CB 40.096 40.096 41.523 -1.427 RESID 50 (L): H 9.207 9.207 8.819 0.388 RESID 51 (N): N 117.124 117.124 117.126 -0.002 RESID 51 (N): HA 4.535 4.535 4.402 0.133 RESID 51 (N): C 177.522 177.522 177.667 -0.145 RESID 51 (N): CA 56.240 56.240 56.478 -0.238 RESID 51 (N): CB 37.898 37.898 38.557 -0.659 RESID 51 (N): H 7.634 7.634 7.944 -0.310 RESID 52 (K): N 119.154 119.154 120.422 -1.268 RESID 52 (K): HA 4.037 4.037 3.909 0.128 RESID 52 (K): C 179.905 179.905 178.969 0.936 RESID 52 (K): CA 59.803 59.803 59.583 0.220 RESID 52 (K): CB 33.215 33.215 32.303 0.912 RESID 52 (K): H 7.663 7.663 7.691 -0.028 RESID 53 (I): N 121.662 121.662 120.015 1.647 RESID 53 (I): HA 3.532 3.532 3.901 -0.369 RESID 53 (I): C 178.489 178.489 178.997 -0.508 RESID 53 (I): CA 65.906 65.906 64.922 0.984 RESID 53 (I): CB 38.249 38.249 38.276 -0.027 RESID 53 (I): H 8.493 8.493 8.456 0.037 RESID 54 (V): N 119.477 119.477 121.243 -1.766 RESID 54 (V): HA 3.647 3.647 3.706 -0.059 RESID 54 (V): C 176.683 176.683 176.688 -0.005 RESID 54 (V): CA 66.643 66.643 65.916 0.727 RESID 54 (V): CB 31.448 31.448 32.404 -0.956 RESID 54 (V): H 7.598 7.598 8.384 -0.786 RESID 55 (E): N 114.467 114.467 118.080 -3.613 RESID 55 (E): HA 4.281 4.281 4.346 -0.065 RESID 55 (E): C 176.914 176.914 175.835 1.079 RESID 55 (E): CA 56.195 56.195 55.468 0.727 RESID 55 (E): CB 30.354 30.354 29.275 1.079 RESID 55 (E): H 7.064 7.064 7.730 -0.666 RESID 56 (S): N 116.806 116.806 115.716 1.090 RESID 56 (S): HA 4.435 4.435 4.476 -0.041 RESID 56 (S): C 175.566 175.566 174.749 0.817 RESID 56 (S): CA 60.163 60.163 58.989 1.174 RESID 56 (S): CB 64.439 64.439 63.479 0.960 RESID 56 (S): H 7.504 7.504 7.473 0.031 RESID 57 (T): N 111.347 111.347 120.447 -9.100 RESID 57 (T): HA 4.539 4.539 4.304 0.235 RESID 57 (T): C 174.424 174.424 173.302 1.122 RESID 57 (T): CA 61.518 61.518 62.371 -0.853 RESID 57 (T): CB 70.377 70.377 68.879 1.498 RESID 57 (T): H 9.083 9.083 8.523 0.560 RESID 58 (S): N 115.415 115.415 116.753 -1.338 RESID 58 (S): HA 5.059 5.059 4.793 0.266 RESID 58 (S): C 174.278 174.278 174.292 -0.014 RESID 58 (S): CA 56.928 56.928 58.030 -1.102 RESID 58 (S): CB 66.570 66.570 65.295 1.275 RESID 58 (S): H 7.689 7.689 7.724 -0.035 RESID 59 (E): N 124.305 124.305 127.348 -3.043 RESID 59 (E): HA 3.990 3.990 4.061 -0.071 RESID 59 (E): C 179.113 179.113 177.668 1.445 RESID 59 (E): CA 60.159 60.159 59.227 0.931 RESID 59 (E): CB 29.616 29.616 29.107 0.509 RESID 59 (E): H 9.719 9.719 9.103 0.616 RESID 60 (S): N 115.406 115.406 112.919 2.487 RESID 60 (S): HA 4.249 4.249 4.238 0.011 RESID 60 (S): C 177.307 177.307 176.080 1.227 RESID 60 (S): CA 61.259 61.259 60.289 0.970 RESID 60 (S): CB 61.960 61.960 62.590 -0.630 RESID 60 (S): H 8.614 8.614 8.310 0.304 RESID 61 (Q): N 121.656 121.656 121.347 0.309 RESID 61 (Q): HA 4.107 4.107 4.282 -0.175 RESID 61 (Q): C 178.777 178.777 178.159 0.618 RESID 61 (Q): CA 58.743 58.743 57.571 1.172 RESID 61 (Q): CB 28.900 28.900 29.117 -0.217 RESID 61 (Q): H 7.669 7.669 7.383 0.286 RESID 62 (L): N 118.689 118.689 120.551 -1.862 RESID 62 (L): HA 4.035 4.035 3.933 0.102 RESID 62 (L): C 178.363 178.363 178.857 -0.494 RESID 62 (L): CA 58.725 58.725 58.130 0.595 RESID 62 (L): CB 41.836 41.836 41.789 0.047 RESID 62 (L): H 7.736 7.736 8.320 -0.584 RESID 63 (Q): N 117.441 117.441 116.546 0.895 RESID 63 (Q): HA 4.078 4.078 4.066 0.012 RESID 63 (Q): C 179.312 179.312 178.163 1.149 RESID 63 (Q): CA 59.062 59.062 58.290 0.772 RESID 63 (Q): CB 27.819 27.819 28.400 -0.581 RESID 63 (Q): H 7.943 7.943 7.660 0.283 RESID 64 (I): N 120.406 120.406 120.498 -0.092 RESID 64 (I): HA 3.809 3.809 4.002 -0.193 RESID 64 (I): C 178.734 178.734 177.548 1.186 RESID 64 (I): CA 64.722 64.722 61.665 3.057 RESID 64 (I): CB 37.971 37.971 37.074 0.897 RESID 64 (I): H 7.544 7.544 7.917 -0.373 RESID 65 (L): N 120.247 120.247 120.679 -0.432 RESID 65 (L): HA 4.212 4.212 4.225 -0.013 RESID 65 (L): C 179.685 179.685 179.566 0.119 RESID 65 (L): CA 58.004 58.004 57.904 0.100 RESID 65 (L): CB 42.553 42.553 40.204 2.349 RESID 65 (L): H 8.361 8.361 7.696 0.665 RESID 66 (M): N 118.685 118.685 117.542 1.143 RESID 66 (M): HA 3.918 3.918 4.025 -0.107 RESID 66 (M): C 178.906 178.906 178.757 0.149 RESID 66 (M): CA 59.467 59.467 59.642 -0.175 RESID 66 (M): CB 33.519 33.519 32.271 1.248 RESID 66 (M): H 8.458 8.458 7.487 0.971 RESID 67 (M): N 118.685 118.685 118.220 0.465 RESID 67 (M): HA 4.098 4.098 4.013 0.085 RESID 67 (M): C 178.781 178.781 178.493 0.288 RESID 67 (M): CA 58.379 58.379 58.919 -0.540 RESID 67 (M): CB 32.031 32.031 32.162 -0.131 RESID 67 (M): H 7.559 7.559 7.690 -0.131 RESID 68 (E): N 122.128 122.128 120.643 1.485 RESID 68 (E): HA 3.990 3.990 3.903 0.087 RESID 68 (E): C 178.803 178.803 178.745 0.058 RESID 68 (E): CA 59.459 59.459 59.817 -0.358 RESID 68 (E): CB 30.706 30.706 29.464 1.242 RESID 68 (E): H 8.895 8.895 8.580 0.315 RESID 69 (S): N 114.769 114.769 114.558 0.211 RESID 69 (S): HA 2.872 2.872 3.401 -0.529 RESID 69 (S): C 175.801 175.801 176.170 -0.369 RESID 69 (S): CA 62.000 62.000 61.493 0.507 RESID 69 (S): CB 62.282 62.282 62.607 -0.325 RESID 69 (S): H 8.161 8.161 7.878 0.283 RESID 70 (R): N 120.552 120.552 120.475 0.077 RESID 70 (R): HA 3.744 3.744 3.490 0.254 RESID 70 (R): C 177.654 177.654 178.433 -0.779 RESID 70 (R): CA 59.793 59.793 59.517 0.276 RESID 70 (R): CB 29.974 29.974 29.687 0.287 RESID 70 (R): H 6.945 6.945 7.968 -1.023 RESID 71 (S): N 113.064 113.064 115.636 -2.572 RESID 71 (S): HA 4.275 4.275 4.130 0.145 RESID 71 (S): C 177.491 177.491 176.321 1.170 RESID 71 (S): CA 61.571 61.571 62.256 -0.685 RESID 71 (S): CB 62.710 62.710 62.779 -0.069 RESID 71 (S): H 7.721 7.721 8.091 -0.370 RESID 72 (K): N 121.657 121.657 122.034 -0.377 RESID 72 (K): HA 4.170 4.170 4.060 0.110 RESID 72 (K): C 180.429 180.429 179.085 1.344 RESID 72 (K): CA 58.725 58.725 59.351 -0.626 RESID 72 (K): CB 32.131 32.131 32.410 -0.279 RESID 72 (K): H 8.414 8.414 7.907 0.507 RESID 73 (V): N 123.222 123.222 120.180 3.042 RESID 73 (V): HA 3.598 3.598 3.636 -0.038 RESID 73 (V): C 176.929 176.929 177.637 -0.708 RESID 73 (V): CA 66.975 66.975 67.636 -0.661 RESID 73 (V): CB 31.704 31.704 31.863 -0.159 RESID 73 (V): H 8.421 8.421 8.473 -0.052 RESID 74 (D): N 120.101 120.101 119.499 0.602 RESID 74 (D): HA 4.393 4.393 4.455 -0.062 RESID 74 (D): C 180.001 180.001 178.225 1.776 RESID 74 (D): CA 57.324 57.324 57.358 -0.035 RESID 74 (D): CB 39.326 39.326 41.133 -1.807 RESID 74 (D): H 8.674 8.674 7.910 0.764 RESID 75 (E): N 121.349 121.349 120.275 1.074 RESID 75 (E): HA 4.113 4.113 4.030 0.083 RESID 75 (E): C 178.732 178.732 178.562 0.170 RESID 75 (E): CA 59.083 59.083 59.307 -0.224 RESID 75 (E): CB 29.975 29.975 29.749 0.226 RESID 75 (E): H 8.475 8.475 8.352 0.123 RESID 76 (A): N 124.160 124.160 122.302 1.858 RESID 76 (A): HA 4.281 4.281 4.104 0.177 RESID 76 (A): C 179.906 179.906 179.754 0.152 RESID 76 (A): CA 55.530 55.530 55.203 0.327 RESID 76 (A): CB 17.424 17.424 18.553 -1.129 RESID 76 (A): H 7.944 7.944 8.104 -0.160 RESID 77 (V): N 117.439 117.439 119.322 -1.883 RESID 77 (V): HA 3.644 3.644 3.642 0.002 RESID 77 (V): C 178.784 178.784 178.024 0.760 RESID 77 (V): CA 66.958 66.958 67.221 -0.263 RESID 77 (V): CB 31.807 31.807 31.363 0.444 RESID 77 (V): H 8.204 8.204 7.655 0.549 RESID 78 (S): N 113.687 113.687 114.046 -0.359 RESID 78 (S): HA 4.266 4.266 4.275 -0.009 RESID 78 (S): C 176.762 176.762 175.883 0.879 RESID 78 (S): CA 61.241 61.241 61.226 0.015 RESID 78 (S): CB 62.678 62.678 62.944 -0.266 RESID 78 (S): H 7.935 7.935 7.891 0.044 RESID 79 (K): N 121.029 121.029 122.246 -1.217 RESID 79 (K): HA 4.070 4.070 4.040 0.030 RESID 79 (K): C 178.135 178.135 178.801 -0.666 RESID 79 (K): CA 58.723 58.723 59.292 -0.569 RESID 79 (K): CB 32.489 32.489 32.462 0.027 RESID 79 (K): H 7.989 7.989 8.028 -0.039 RESID 80 (F): N 117.437 117.437 118.013 -0.576 RESID 80 (F): HA 4.490 4.490 4.273 0.217 RESID 80 (F): C 176.236 176.236 177.611 -1.375 RESID 80 (F): CA 59.444 59.444 60.591 -1.147 RESID 80 (F): CB 40.032 40.032 39.351 0.681 RESID 80 (F): H 7.838 7.838 8.186 -0.348 RESID 81 (E): N 120.092 120.092 117.228 2.864 RESID 81 (E): HA 4.290 4.290 4.227 0.063 RESID 81 (E): C 175.715 175.715 176.828 -1.113 RESID 81 (E): CA 56.928 56.928 56.838 0.090 RESID 81 (E): CB 29.997 29.997 29.225 0.772 RESID 81 (E): H 7.864 7.864 8.702 -0.838 N HA C CA CB H RESID 3 (S): 0.240 0.274 1.088 -0.269 -0.532 -0.116 RESID 4 (E): -0.281 -0.096 1.703 0.494 -1.209 0.744 RESID 5 (R): 1.860 -0.159 -0.142 1.317 0.955 0.743 RESID 6 (D): -0.810 -0.004 0.838 0.444 -0.321 -0.317 RESID 7 (K): 0.525 0.038 0.111 0.441 0.936 0.446 RESID 8 (A): -0.402 0.377 -0.724 0.201 0.928 -0.636 RESID 9 (R): 1.195 -0.208 -0.597 0.707 0.236 0.228 RESID 10 (K): -1.244 -0.026 -0.426 0.856 0.683 -0.592 RESID 11 (E): -1.011 -0.017 1.114 0.216 -0.061 -0.426 RESID 12 (V): 4.637 -0.068 0.565 1.034 0.255 0.601 RESID 13 (E): -4.140 -0.072 1.045 -0.132 0.453 0.121 RESID 14 (E): -0.310 0.015 0.207 0.350 0.234 0.420 RESID 15 (Y): 1.498 0.166 0.084 0.616 -0.348 0.695 RESID 16 (V): -3.633 -0.078 -0.239 0.721 -0.076 -0.240 RESID 17 (K): -0.419 0.014 1.082 0.495 0.619 -0.174 RESID 18 (K): 0.991 0.009 0.174 -0.304 -0.259 0.186 RESID 19 (I): 1.005 0.070 -5.972 -2.623 -1.846 -0.110 RESID 20 (V): 3.364 -0.005 0.275 0.387 0.904 0.495 RESID 21 (G): -0.133 ----- 1.358 0.152 ----- 0.443 RESID 22 (E): 0.113 0.137 -0.159 -0.348 0.057 -0.067 RESID 23 (S): 1.081 0.025 1.459 0.544 -0.799 0.425 RESID 24 (Y): 2.266 0.206 0.671 1.829 0.118 0.631 RESID 25 (A): 0.257 0.110 0.581 0.046 -0.490 -0.138 RESID 26 (K): -1.990 0.033 0.348 0.335 1.267 -0.552 RESID 27 (S): 0.057 -0.027 0.275 0.311 -0.358 0.033 RESID 28 (T): 0.832 -0.049 ----- 0.013 0.836 -0.431 RESID 29 (K): ----- 0.031 ----- -0.817 0.577 ----- RESID 30 (K): ----- 0.005 ----- 0.815 ----- ----- RESID 31 (R): ----- 0.336 ----- -1.732 0.917 ----- RESID 32 (H): ----- 0.319 -0.691 -1.326 1.073 ----- RESID 33 (T): -4.671 -0.022 0.188 -1.979 0.068 0.199 RESID 34 (I): 1.978 0.419 -0.398 -1.215 0.509 -0.201 RESID 35 (T): 1.040 0.261 -1.404 -3.592 0.114 0.417 RESID 36 (V): -0.977 -0.229 0.526 -0.144 0.765 -0.025 RESID 37 (A): -0.663 0.157 1.009 0.089 0.003 0.033 RESID 38 (L): 2.586 -0.020 -0.342 0.273 -1.313 0.148 RESID 39 (V): 0.243 -0.155 0.106 1.083 0.747 0.213 RESID 40 (N): -0.184 0.132 -0.226 -0.104 -0.003 -0.282 RESID 41 (E): 0.732 0.124 0.347 0.196 -0.970 0.288 RESID 42 (L): -0.202 0.168 0.203 -0.647 -0.762 0.304 RESID 43 (N): 1.315 0.161 0.740 -0.017 -0.005 0.091 RESID 44 (N): 2.090 0.120 1.321 0.231 -0.963 0.526 RESID 45 (I): 3.520 0.252 0.004 0.020 1.433 0.190 RESID 46 (K): -1.434 -0.180 -1.396 -0.289 -0.889 0.767 RESID 47 (N): -1.566 0.020 -0.007 0.449 -0.083 -0.027 RESID 48 (E): 0.324 0.047 0.963 -0.197 -0.588 -0.239 RESID 49 (Y): -1.496 -0.333 0.111 3.137 -0.563 -0.051 RESID 50 (L): 1.003 0.381 1.464 0.145 -1.427 0.388 RESID 51 (N): -0.002 0.133 -0.145 -0.238 -0.659 -0.310 RESID 52 (K): -1.268 0.128 0.936 0.220 0.912 -0.028 RESID 53 (I): 1.647 -0.369 -0.508 0.984 -0.027 0.037 RESID 54 (V): -1.766 -0.059 -0.005 0.727 -0.956 -0.786 RESID 55 (E): -3.613 -0.065 1.079 0.727 1.079 -0.666 RESID 56 (S): 1.090 -0.041 0.817 1.174 0.960 0.031 RESID 57 (T): -9.100 0.235 1.122 -0.853 1.498 0.560 RESID 58 (S): -1.338 0.266 -0.014 -1.102 1.275 -0.035 RESID 59 (E): -3.043 -0.071 1.445 0.931 0.509 0.616 RESID 60 (S): 2.487 0.011 1.227 0.970 -0.630 0.304 RESID 61 (Q): 0.309 -0.175 0.618 1.172 -0.217 0.286 RESID 62 (L): -1.862 0.102 -0.494 0.595 0.047 -0.584 RESID 63 (Q): 0.895 0.012 1.149 0.772 -0.581 0.283 RESID 64 (I): -0.092 -0.193 1.186 3.057 0.897 -0.373 RESID 65 (L): -0.432 -0.013 0.119 0.100 2.349 0.665 RESID 66 (M): 1.143 -0.107 0.149 -0.175 1.248 0.971 RESID 67 (M): 0.465 0.085 0.288 -0.540 -0.131 -0.131 RESID 68 (E): 1.485 0.087 0.058 -0.358 1.242 0.315 RESID 69 (S): 0.211 -0.529 -0.369 0.507 -0.325 0.283 RESID 70 (R): 0.077 0.254 -0.779 0.276 0.287 -1.023 RESID 71 (S): -2.572 0.145 1.170 -0.685 -0.069 -0.370 RESID 72 (K): -0.377 0.110 1.344 -0.626 -0.279 0.507 RESID 73 (V): 3.042 -0.038 -0.708 -0.661 -0.159 -0.052 RESID 74 (D): 0.602 -0.062 1.776 -0.035 -1.807 0.764 RESID 75 (E): 1.074 0.083 0.170 -0.224 0.226 0.123 RESID 76 (A): 1.858 0.177 0.152 0.327 -1.129 -0.160 RESID 77 (V): -1.883 0.002 0.760 -0.263 0.444 0.549 RESID 78 (S): -0.359 -0.009 0.879 0.015 -0.266 0.044 RESID 79 (K): -1.217 0.030 -0.666 -0.569 0.027 -0.039 RESID 80 (F): -0.576 0.217 -1.375 -1.147 0.681 -0.348 RESID 81 (E): 2.864 0.063 -1.113 0.090 0.772 -0.838 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 76 Average Difference: 0.011 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 81 Average Difference: -0.048 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 76 Average Difference: -0.237 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 80 Average Difference: -0.101 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 78 Average Difference: -0.098 +/- 0.815 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 76 Average Difference: -0.070 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 120.290 -0.329 RESID 2 (D): HA 4.440 4.440 4.127 0.313 RESID 2 (D): C 178.594 178.594 177.778 0.816 RESID 2 (D): CA 57.997 57.997 57.532 0.465 RESID 2 (D): CB 40.098 40.098 39.754 0.344 RESID 2 (D): H 8.260 8.260 8.749 -0.489 RESID 3 (S): N 115.401 115.401 115.375 0.026 RESID 3 (S): HA 4.358 4.358 4.037 0.321 RESID 3 (S): C 177.657 177.657 176.724 0.933 RESID 3 (S): CA 60.656 60.656 61.049 -0.393 RESID 3 (S): CB 62.319 62.319 62.657 -0.338 RESID 3 (S): H 8.112 8.112 8.230 -0.118 RESID 4 (E): N 122.287 122.287 122.380 -0.093 RESID 4 (E): HA 4.045 4.045 4.058 -0.013 RESID 4 (E): C 180.035 180.035 178.647 1.388 RESID 4 (E): CA 59.072 59.072 59.062 0.010 RESID 4 (E): CB 28.538 28.538 29.475 -0.937 RESID 4 (E): H 8.472 8.472 7.735 0.737 RESID 5 (R): N 121.026 121.026 117.728 3.298 RESID 5 (R): HA 3.894 3.894 4.176 -0.282 RESID 5 (R): C 178.298 178.298 178.517 -0.219 RESID 5 (R): CA 60.564 60.564 58.721 1.843 RESID 5 (R): CB 30.681 30.681 29.679 1.002 RESID 5 (R): H 8.771 8.771 8.165 0.606 RESID 6 (D): N 119.775 119.775 121.562 -1.787 RESID 6 (D): HA 4.455 4.455 4.540 -0.085 RESID 6 (D): C 178.676 178.676 177.717 0.959 RESID 6 (D): CA 57.956 57.956 57.228 0.728 RESID 6 (D): CB 40.774 40.774 41.197 -0.423 RESID 6 (D): H 7.889 7.889 8.138 -0.249 RESID 7 (K): N 119.937 119.937 119.623 0.314 RESID 7 (K): HA 4.014 4.014 4.057 -0.043 RESID 7 (K): C 178.977 178.977 178.687 0.290 RESID 7 (K): CA 59.793 59.793 59.290 0.503 RESID 7 (K): CB 32.850 32.850 32.215 0.635 RESID 7 (K): H 7.950 7.950 7.788 0.162 RESID 8 (A): N 122.436 122.436 122.198 0.238 RESID 8 (A): HA 4.478 4.478 4.126 0.352 RESID 8 (A): C 178.764 178.764 179.167 -0.403 RESID 8 (A): CA 55.168 55.168 55.062 0.106 RESID 8 (A): CB 19.502 19.502 18.556 0.946 RESID 8 (A): H 7.976 7.976 8.388 -0.412 RESID 9 (R): N 118.059 118.059 117.225 0.834 RESID 9 (R): HA 3.801 3.801 4.023 -0.222 RESID 9 (R): C 177.874 177.874 178.242 -0.368 RESID 9 (R): CA 59.794 59.794 58.958 0.836 RESID 9 (R): CB 29.989 29.989 29.673 0.316 RESID 9 (R): H 8.489 8.489 7.626 0.863 RESID 10 (K): N 118.064 118.064 120.384 -2.320 RESID 10 (K): HA 4.138 4.138 4.115 0.023 RESID 10 (K): C 178.619 178.619 178.727 -0.108 RESID 10 (K): CA 59.421 59.421 58.794 0.627 RESID 10 (K): CB 32.467 32.467 31.979 0.488 RESID 10 (K): H 7.833 7.833 7.540 0.293 RESID 11 (E): N 118.845 118.845 119.598 -0.753 RESID 11 (E): HA 4.107 4.107 4.100 0.007 RESID 11 (E): C 180.137 180.137 179.106 1.031 RESID 11 (E): CA 59.803 59.803 59.740 0.062 RESID 11 (E): CB 29.248 29.248 29.445 -0.197 RESID 11 (E): H 7.991 7.991 8.298 -0.307 RESID 12 (V): N 120.562 120.562 115.906 4.656 RESID 12 (V): HA 3.851 3.851 3.984 -0.133 RESID 12 (V): C 178.182 178.182 177.862 0.320 RESID 12 (V): CA 66.625 66.625 65.677 0.948 RESID 12 (V): CB 31.784 31.784 31.603 0.181 RESID 12 (V): H 8.173 8.173 8.063 0.110 RESID 13 (E): N 117.912 117.912 121.801 -3.889 RESID 13 (E): HA 3.841 3.841 3.914 -0.073 RESID 13 (E): C 179.959 179.959 178.953 1.006 RESID 13 (E): CA 60.498 60.498 60.317 0.181 RESID 13 (E): CB 30.014 30.014 29.560 0.454 RESID 13 (E): H 8.624 8.624 8.062 0.562 RESID 14 (E): N 117.909 117.909 118.908 -0.999 RESID 14 (E): HA 4.025 4.025 4.046 -0.021 RESID 14 (E): C 179.020 179.020 178.849 0.171 RESID 14 (E): CA 59.442 59.442 59.021 0.421 RESID 14 (E): CB 29.257 29.257 29.248 0.009 RESID 14 (E): H 8.904 8.904 8.473 0.431 RESID 15 (Y): N 122.592 122.592 121.315 1.277 RESID 15 (Y): HA 4.359 4.359 4.139 0.220 RESID 15 (Y): C 177.581 177.581 177.744 -0.163 RESID 15 (Y): CA 62.430 62.430 62.121 0.309 RESID 15 (Y): CB 38.541 38.541 38.672 -0.131 RESID 15 (Y): H 8.170 8.170 8.330 -0.160 RESID 16 (V): N 116.497 116.497 119.000 -2.503 RESID 16 (V): HA 3.386 3.386 3.515 -0.129 RESID 16 (V): C 177.221 177.221 177.590 -0.369 RESID 16 (V): CA 68.053 68.053 66.856 1.197 RESID 16 (V): CB 31.427 31.427 31.568 -0.141 RESID 16 (V): H 7.953 7.953 7.836 0.117 RESID 17 (K): N 118.530 118.530 118.940 -0.410 RESID 17 (K): HA 3.922 3.922 3.964 -0.042 RESID 17 (K): C 179.742 179.742 178.597 1.145 RESID 17 (K): CA 60.145 60.145 59.496 0.649 RESID 17 (K): CB 32.827 32.827 31.811 1.016 RESID 17 (K): H 8.274 8.274 7.727 0.547 RESID 18 (K): N 121.031 121.031 121.273 -0.242 RESID 18 (K): HA 4.018 4.018 4.014 0.004 RESID 18 (K): C 178.962 178.962 178.884 0.078 RESID 18 (K): CA 59.085 59.085 59.409 -0.324 RESID 18 (K): CB 32.132 32.132 32.474 -0.342 RESID 18 (K): H 7.946 7.946 8.189 -0.243 RESID 19 (I): N 120.718 120.718 119.336 1.382 RESID 19 (I): HA 3.727 3.727 3.828 -0.101 RESID 19 (I): C 172.120 172.120 178.272 -6.152 RESID 19 (I): CA 62.128 62.128 63.450 -1.322 RESID 19 (I): CB 35.988 35.988 37.100 -1.112 RESID 19 (I): H 7.796 7.796 7.807 -0.011 RESID 20 (V): N 124.792 124.792 121.692 3.100 RESID 20 (V): HA 3.312 3.312 3.781 -0.469 RESID 20 (V): C 177.873 177.873 178.903 -1.030 RESID 20 (V): CA 67.738 67.738 66.891 0.847 RESID 20 (V): CB 31.772 31.772 31.099 0.673 RESID 20 (V): H 9.190 9.190 8.536 0.654 RESID 21 (G): N 106.034 106.034 107.632 -1.598 RESID 21 (G): C 177.470 177.470 176.045 1.425 RESID 21 (G): CA 47.226 47.226 47.349 -0.123 RESID 21 (G): H 8.117 8.117 8.514 -0.397 RESID 22 (E): N 122.282 122.282 121.669 0.613 RESID 22 (E): HA 4.104 4.104 4.048 0.056 RESID 22 (E): C 178.827 178.827 179.300 -0.473 RESID 22 (E): CA 59.016 59.016 59.301 -0.285 RESID 22 (E): CB 29.619 29.619 29.218 0.400 RESID 22 (E): H 8.197 8.197 8.259 -0.062 RESID 23 (S): N 116.812 116.812 116.373 0.439 RESID 23 (S): HA 4.201 4.201 4.239 -0.038 RESID 23 (S): C 177.084 177.084 176.568 0.516 RESID 23 (S): CA 61.998 61.998 62.100 -0.102 RESID 23 (S): CB 62.105 62.105 62.685 -0.580 RESID 23 (S): H 8.285 8.285 8.498 -0.213 RESID 24 (Y): N 120.879 120.879 121.591 -0.712 RESID 24 (Y): HA 4.396 4.396 4.351 0.045 RESID 24 (Y): C 178.846 178.846 176.942 1.904 RESID 24 (Y): CA 61.189 61.189 60.990 0.199 RESID 24 (Y): CB 37.866 37.866 37.940 -0.074 RESID 24 (Y): H 8.254 8.254 7.782 0.472 RESID 25 (A): N 122.124 122.124 120.388 1.736 RESID 25 (A): HA 4.251 4.251 4.149 0.102 RESID 25 (A): C 178.999 178.999 179.016 -0.017 RESID 25 (A): CA 54.608 54.608 54.086 0.522 RESID 25 (A): CB 18.108 18.108 18.901 -0.793 RESID 25 (A): H 8.018 8.018 7.885 0.133 RESID 26 (K): N 115.251 115.251 117.315 -2.064 RESID 26 (K): HA 4.459 4.459 4.217 0.242 RESID 26 (K): C 176.598 176.598 177.339 -0.741 RESID 26 (K): CA 56.209 56.209 57.775 -1.566 RESID 26 (K): CB 33.191 33.191 33.036 0.155 RESID 26 (K): H 7.533 7.533 8.468 -0.935 RESID 27 (S): N 115.400 115.400 114.467 0.933 RESID 27 (S): HA 4.332 4.332 4.441 -0.109 RESID 27 (S): C 174.768 174.768 173.382 1.386 RESID 27 (S): CA 58.808 58.808 59.329 -0.521 RESID 27 (S): CB 63.397 63.397 63.921 -0.524 RESID 27 (S): H 7.570 7.570 7.733 -0.163 RESID 28 (T): N 114.468 114.468 112.320 2.148 RESID 28 (T): HA 4.649 4.649 4.644 0.005 RESID 28 (T): CA 60.242 60.242 60.173 0.069 RESID 28 (T): CB 71.544 71.544 70.980 0.564 RESID 28 (T): H 7.725 7.725 7.828 -0.103 RESID 29 (K): HA 4.300 4.300 3.931 0.369 RESID 29 (K): CA 57.974 57.974 60.140 -2.166 RESID 29 (K): CB 32.820 32.820 32.233 0.587 RESID 30 (K): HA 4.154 4.154 4.100 0.054 RESID 30 (K): CA 58.725 58.725 58.224 0.501 RESID 31 (R): HA 4.533 4.533 4.541 -0.008 RESID 31 (R): CA 56.137 56.137 54.206 1.931 RESID 31 (R): CB 31.003 31.003 28.982 2.022 RESID 32 (H): HA 4.570 4.570 4.219 0.351 RESID 32 (H): C 176.136 176.136 176.382 -0.246 RESID 32 (H): CA 58.689 58.689 58.702 -0.013 RESID 32 (H): CB 30.731 30.731 29.078 1.653 RESID 33 (T): N 111.162 111.162 114.736 -3.574 RESID 33 (T): HA 3.976 3.976 3.737 0.239 RESID 33 (T): C 176.807 176.807 175.329 1.478 RESID 33 (T): CA 65.194 65.194 64.431 0.763 RESID 33 (T): CB 68.428 68.428 68.361 0.068 RESID 33 (T): H 8.355 8.355 7.942 0.413 RESID 34 (I): N 123.220 123.220 120.106 3.114 RESID 34 (I): HA 4.047 4.047 4.333 -0.286 RESID 34 (I): C 176.944 176.944 177.547 -0.603 RESID 34 (I): CA 63.746 63.746 61.473 2.273 RESID 34 (I): CB 37.905 37.905 38.376 -0.471 RESID 34 (I): H 7.824 7.824 7.937 -0.113 RESID 35 (T): N 118.694 118.694 116.826 1.868 RESID 35 (T): HA 4.103 4.103 3.857 0.246 RESID 35 (T): C 175.385 175.385 176.474 -1.089 RESID 35 (T): CA 63.339 63.339 66.450 -3.111 RESID 35 (T): CB 68.428 68.428 68.076 0.352 RESID 35 (T): H 8.053 8.053 7.771 0.282 RESID 36 (V): N 120.252 120.252 122.552 -2.300 RESID 36 (V): HA 3.494 3.494 3.731 -0.237 RESID 36 (V): C 177.667 177.667 177.236 0.431 RESID 36 (V): CA 66.312 66.312 65.664 0.648 RESID 36 (V): CB 31.787 31.787 30.798 0.989 RESID 36 (V): H 8.148 8.148 8.099 0.049 RESID 37 (A): N 121.815 121.815 122.344 -0.529 RESID 37 (A): HA 4.168 4.168 3.983 0.185 RESID 37 (A): C 180.404 180.404 179.168 1.236 RESID 37 (A): CA 55.062 55.062 54.838 0.224 RESID 37 (A): CB 18.114 18.114 18.044 0.070 RESID 37 (A): H 7.526 7.526 7.132 0.394 RESID 38 (L): N 122.124 122.124 119.384 2.740 RESID 38 (L): HA 3.574 3.574 3.510 0.064 RESID 38 (L): C 177.815 177.815 178.625 -0.810 RESID 38 (L): CA 57.671 57.671 57.100 0.571 RESID 38 (L): CB 40.383 40.383 41.616 -1.233 RESID 38 (L): H 7.987 7.987 7.632 0.355 RESID 39 (V): N 119.627 119.627 120.224 -0.597 RESID 39 (V): HA 3.295 3.295 3.524 -0.229 RESID 39 (V): C 178.084 178.084 177.679 0.405 RESID 39 (V): CA 67.710 67.710 67.628 0.082 RESID 39 (V): CB 31.393 31.393 31.481 -0.088 RESID 39 (V): H 8.410 8.410 8.785 -0.375 RESID 40 (N): N 117.904 117.904 117.164 0.740 RESID 40 (N): HA 4.528 4.528 4.479 0.049 RESID 40 (N): C 177.814 177.814 178.138 -0.324 RESID 40 (N): CA 56.214 56.214 55.598 0.616 RESID 40 (N): CB 37.990 37.990 38.055 -0.065 RESID 40 (N): H 8.211 8.211 7.773 0.438 RESID 41 (E): N 122.117 122.117 121.931 0.186 RESID 41 (E): HA 4.330 4.330 4.238 0.092 RESID 41 (E): C 179.186 179.186 178.570 0.616 RESID 41 (E): CA 59.444 59.444 58.742 0.702 RESID 41 (E): CB 28.935 28.935 29.588 -0.653 RESID 41 (E): H 7.895 7.895 8.027 -0.132 RESID 42 (L): N 118.997 118.997 119.701 -0.704 RESID 42 (L): HA 4.036 4.036 3.865 0.171 RESID 42 (L): C 179.072 179.072 178.851 0.221 RESID 42 (L): CA 58.028 58.028 58.415 -0.387 RESID 42 (L): CB 41.053 41.053 41.608 -0.554 RESID 42 (L): H 8.915 8.915 8.590 0.325 RESID 43 (N): N 117.439 117.439 117.409 0.030 RESID 43 (N): HA 4.560 4.560 4.422 0.138 RESID 43 (N): C 177.692 177.692 177.274 0.418 RESID 43 (N): CA 56.224 56.224 56.604 -0.380 RESID 43 (N): CB 38.241 38.241 37.997 0.244 RESID 43 (N): H 8.436 8.436 8.407 0.029 RESID 44 (N): N 121.188 121.188 119.987 1.201 RESID 44 (N): HA 4.647 4.647 4.570 0.077 RESID 44 (N): C 178.704 178.704 177.496 1.208 RESID 44 (N): CA 56.233 56.233 55.992 0.241 RESID 44 (N): CB 37.466 37.466 38.471 -1.004 RESID 44 (N): H 8.079 8.079 7.581 0.498 RESID 45 (I): N 124.315 124.315 120.747 3.568 RESID 45 (I): HA 3.985 3.985 3.698 0.287 RESID 45 (I): C 177.925 177.925 177.874 0.051 RESID 45 (I): CA 65.578 65.578 65.374 0.204 RESID 45 (I): CB 38.903 38.903 37.551 1.352 RESID 45 (I): H 8.533 8.533 8.576 -0.043 RESID 46 (K): N 119.624 119.624 120.914 -1.290 RESID 46 (K): HA 3.743 3.743 3.911 -0.168 RESID 46 (K): C 177.699 177.699 178.786 -1.087 RESID 46 (K): CA 60.161 60.161 60.651 -0.490 RESID 46 (K): CB 31.420 31.420 32.312 -0.892 RESID 46 (K): H 8.660 8.660 8.229 0.431 RESID 47 (N): N 116.034 116.034 117.755 -1.721 RESID 47 (N): HA 4.468 4.468 4.450 0.018 RESID 47 (N): C 177.768 177.768 177.480 0.288 RESID 47 (N): CA 56.538 56.538 56.652 -0.114 RESID 47 (N): CB 37.882 37.882 38.424 -0.542 RESID 47 (N): H 8.344 8.344 8.117 0.227 RESID 48 (E): N 121.665 121.665 121.510 0.155 RESID 48 (E): HA 4.044 4.044 3.932 0.112 RESID 48 (E): C 179.915 179.915 178.822 1.093 RESID 48 (E): CA 59.444 59.444 59.700 -0.256 RESID 48 (E): CB 29.230 29.230 29.699 -0.469 RESID 48 (E): H 8.301 8.301 8.505 -0.204 RESID 49 (Y): N 117.600 117.600 118.630 -1.030 RESID 49 (Y): HA 3.992 3.992 4.379 -0.387 RESID 49 (Y): C 178.275 178.275 178.215 0.060 RESID 49 (Y): CA 64.508 64.508 61.535 2.973 RESID 49 (Y): CB 37.881 37.881 38.918 -1.037 RESID 49 (Y): H 8.581 8.581 8.153 0.428 RESID 50 (L): N 122.126 122.126 120.873 1.253 RESID 50 (L): HA 4.181 4.181 3.815 0.366 RESID 50 (L): C 180.089 180.089 178.750 1.339 RESID 50 (L): CA 59.061 59.061 58.559 0.503 RESID 50 (L): CB 40.096 40.096 41.542 -1.446 RESID 50 (L): H 9.207 9.207 8.908 0.299 RESID 51 (N): N 117.124 117.124 116.805 0.319 RESID 51 (N): HA 4.535 4.535 4.428 0.107 RESID 51 (N): C 177.522 177.522 177.529 -0.007 RESID 51 (N): CA 56.240 56.240 56.124 0.116 RESID 51 (N): CB 37.898 37.898 38.420 -0.522 RESID 51 (N): H 7.634 7.634 8.321 -0.687 RESID 52 (K): N 119.154 119.154 119.831 -0.677 RESID 52 (K): HA 4.037 4.037 3.969 0.068 RESID 52 (K): C 179.905 179.905 178.735 1.170 RESID 52 (K): CA 59.803 59.803 59.400 0.404 RESID 52 (K): CB 33.215 33.215 32.293 0.922 RESID 52 (K): H 7.663 7.663 7.368 0.295 RESID 53 (I): N 121.662 121.662 120.267 1.395 RESID 53 (I): HA 3.532 3.532 3.717 -0.185 RESID 53 (I): C 178.489 178.489 177.085 1.404 RESID 53 (I): CA 65.906 65.906 65.397 0.509 RESID 53 (I): CB 38.249 38.249 38.163 0.087 RESID 53 (I): H 8.493 8.493 8.285 0.208 RESID 54 (V): N 119.477 119.477 118.507 0.970 RESID 54 (V): HA 3.647 3.647 3.742 -0.095 RESID 54 (V): C 176.683 176.683 176.702 -0.019 RESID 54 (V): CA 66.643 66.643 65.077 1.566 RESID 54 (V): CB 31.448 31.448 31.365 0.083 RESID 54 (V): H 7.598 7.598 7.650 -0.052 RESID 55 (E): N 114.467 114.467 118.009 -3.542 RESID 55 (E): HA 4.281 4.281 4.313 -0.032 RESID 55 (E): C 176.914 176.914 176.887 0.027 RESID 55 (E): CA 56.195 56.195 56.838 -0.643 RESID 55 (E): CB 30.354 30.354 30.479 -0.125 RESID 55 (E): H 7.064 7.064 7.454 -0.390 RESID 56 (S): N 116.806 116.806 114.960 1.846 RESID 56 (S): HA 4.435 4.435 4.367 0.068 RESID 56 (S): C 175.566 175.566 175.633 -0.067 RESID 56 (S): CA 60.163 60.163 59.005 1.158 RESID 56 (S): CB 64.439 64.439 63.915 0.524 RESID 56 (S): H 7.504 7.504 7.819 -0.315 RESID 57 (T): N 111.347 111.347 122.864 -11.517 RESID 57 (T): HA 4.539 4.539 4.367 0.172 RESID 57 (T): C 174.424 174.424 174.498 -0.074 RESID 57 (T): CA 61.518 61.518 62.676 -1.158 RESID 57 (T): CB 70.377 70.377 69.101 1.276 RESID 57 (T): H 9.083 9.083 8.500 0.583 RESID 58 (S): N 115.415 115.415 116.231 -0.816 RESID 58 (S): HA 5.059 5.059 4.689 0.370 RESID 58 (S): C 174.278 174.278 174.551 -0.273 RESID 58 (S): CA 56.928 56.928 57.022 -0.094 RESID 58 (S): CB 66.570 66.570 65.695 0.875 RESID 58 (S): H 7.689 7.689 7.484 0.205 RESID 59 (E): N 124.305 124.305 126.934 -2.629 RESID 59 (E): HA 3.990 3.990 3.938 0.052 RESID 59 (E): C 179.113 179.113 177.565 1.548 RESID 59 (E): CA 60.159 60.159 59.722 0.437 RESID 59 (E): CB 29.616 29.616 28.818 0.798 RESID 59 (E): H 9.719 9.719 9.079 0.640 RESID 60 (S): N 115.406 115.406 112.014 3.392 RESID 60 (S): HA 4.249 4.249 4.611 -0.361 RESID 60 (S): C 177.307 177.307 175.750 1.557 RESID 60 (S): CA 61.259 61.259 59.528 1.731 RESID 60 (S): CB 61.960 61.960 62.894 -0.934 RESID 60 (S): H 8.614 8.614 8.400 0.214 RESID 61 (Q): N 121.656 121.656 121.943 -0.287 RESID 61 (Q): HA 4.107 4.107 4.304 -0.197 RESID 61 (Q): C 178.777 178.777 177.659 1.118 RESID 61 (Q): CA 58.743 58.743 57.806 0.937 RESID 61 (Q): CB 28.900 28.900 29.665 -0.765 RESID 61 (Q): H 7.669 7.669 7.548 0.121 RESID 62 (L): N 118.689 118.689 121.555 -2.866 RESID 62 (L): HA 4.035 4.035 3.864 0.171 RESID 62 (L): C 178.363 178.363 179.010 -0.647 RESID 62 (L): CA 58.725 58.725 58.132 0.593 RESID 62 (L): CB 41.836 41.836 41.977 -0.141 RESID 62 (L): H 7.736 7.736 8.536 -0.800 RESID 63 (Q): N 117.441 117.441 116.761 0.680 RESID 63 (Q): HA 4.078 4.078 4.066 0.012 RESID 63 (Q): C 179.312 179.312 178.103 1.209 RESID 63 (Q): CA 59.062 59.062 58.395 0.667 RESID 63 (Q): CB 27.819 27.819 28.467 -0.648 RESID 63 (Q): H 7.943 7.943 8.095 -0.152 RESID 64 (I): N 120.406 120.406 119.933 0.473 RESID 64 (I): HA 3.809 3.809 4.019 -0.210 RESID 64 (I): C 178.734 178.734 177.603 1.131 RESID 64 (I): CA 64.722 64.722 61.458 3.264 RESID 64 (I): CB 37.971 37.971 36.942 1.029 RESID 64 (I): H 7.544 7.544 7.714 -0.170 RESID 65 (L): N 120.247 120.247 121.649 -1.402 RESID 65 (L): HA 4.212 4.212 4.126 0.086 RESID 65 (L): C 179.685 179.685 179.497 0.188 RESID 65 (L): CA 58.004 58.004 58.406 -0.401 RESID 65 (L): CB 42.553 42.553 40.443 2.110 RESID 65 (L): H 8.361 8.361 8.217 0.144 RESID 66 (M): N 118.685 118.685 118.075 0.610 RESID 66 (M): HA 3.918 3.918 4.047 -0.129 RESID 66 (M): C 178.906 178.906 178.702 0.204 RESID 66 (M): CA 59.467 59.467 59.371 0.096 RESID 66 (M): CB 33.519 33.519 32.250 1.269 RESID 66 (M): H 8.458 8.458 7.443 1.015 RESID 67 (M): N 118.685 118.685 117.050 1.635 RESID 67 (M): HA 4.098 4.098 4.126 -0.028 RESID 67 (M): C 178.781 178.781 178.550 0.231 RESID 67 (M): CA 58.379 58.379 57.001 1.378 RESID 67 (M): CB 32.031 32.031 30.251 1.780 RESID 67 (M): H 7.559 7.559 7.401 0.158 RESID 68 (E): N 122.128 122.128 119.680 2.448 RESID 68 (E): HA 3.990 3.990 4.152 -0.162 RESID 68 (E): C 178.803 178.803 179.155 -0.352 RESID 68 (E): CA 59.459 59.459 58.975 0.484 RESID 68 (E): CB 30.706 30.706 29.223 1.484 RESID 68 (E): H 8.895 8.895 8.762 0.133 RESID 69 (S): N 114.769 114.769 116.472 -1.703 RESID 69 (S): HA 2.872 2.872 3.129 -0.257 RESID 69 (S): C 175.801 175.801 176.247 -0.446 RESID 69 (S): CA 62.000 62.000 61.682 0.318 RESID 69 (S): CB 62.282 62.282 62.091 0.191 RESID 69 (S): H 8.161 8.161 8.199 -0.038 RESID 70 (R): N 120.552 120.552 121.767 -1.215 RESID 70 (R): HA 3.744 3.744 3.796 -0.052 RESID 70 (R): C 177.654 177.654 178.559 -0.905 RESID 70 (R): CA 59.793 59.793 59.134 0.659 RESID 70 (R): CB 29.974 29.974 29.522 0.452 RESID 70 (R): H 6.945 6.945 7.836 -0.891 RESID 71 (S): N 113.064 113.064 114.894 -1.830 RESID 71 (S): HA 4.275 4.275 4.040 0.235 RESID 71 (S): C 177.491 177.491 176.319 1.172 RESID 71 (S): CA 61.571 61.571 61.836 -0.265 RESID 71 (S): CB 62.710 62.710 62.847 -0.137 RESID 71 (S): H 7.721 7.721 8.313 -0.592 RESID 72 (K): N 121.657 121.657 121.331 0.326 RESID 72 (K): HA 4.170 4.170 4.185 -0.015 RESID 72 (K): C 180.429 180.429 179.116 1.313 RESID 72 (K): CA 58.725 58.725 58.981 -0.256 RESID 72 (K): CB 32.131 32.131 32.587 -0.456 RESID 72 (K): H 8.414 8.414 8.084 0.330 RESID 73 (V): N 123.222 123.222 121.248 1.974 RESID 73 (V): HA 3.598 3.598 3.694 -0.096 RESID 73 (V): C 176.929 176.929 177.404 -0.475 RESID 73 (V): CA 66.975 66.975 66.969 0.006 RESID 73 (V): CB 31.704 31.704 31.341 0.363 RESID 73 (V): H 8.421 8.421 8.515 -0.094 RESID 74 (D): N 120.101 120.101 120.059 0.042 RESID 74 (D): HA 4.393 4.393 4.393 -0.000 RESID 74 (D): C 180.001 180.001 178.216 1.785 RESID 74 (D): CA 57.324 57.324 57.927 -0.603 RESID 74 (D): CB 39.326 39.326 41.011 -1.685 RESID 74 (D): H 8.674 8.674 8.460 0.214 RESID 75 (E): N 121.349 121.349 119.994 1.355 RESID 75 (E): HA 4.113 4.113 3.993 0.120 RESID 75 (E): C 178.732 178.732 178.630 0.102 RESID 75 (E): CA 59.083 59.083 59.495 -0.412 RESID 75 (E): CB 29.975 29.975 29.753 0.222 RESID 75 (E): H 8.475 8.475 8.123 0.352 RESID 76 (A): N 124.160 124.160 122.349 1.811 RESID 76 (A): HA 4.281 4.281 4.237 0.044 RESID 76 (A): C 179.906 179.906 179.908 -0.002 RESID 76 (A): CA 55.530 55.530 55.224 0.306 RESID 76 (A): CB 17.424 17.424 18.481 -1.057 RESID 76 (A): H 7.944 7.944 7.825 0.119 RESID 77 (V): N 117.439 117.439 118.916 -1.477 RESID 77 (V): HA 3.644 3.644 3.543 0.101 RESID 77 (V): C 178.784 178.784 177.912 0.872 RESID 77 (V): CA 66.958 66.958 67.270 -0.312 RESID 77 (V): CB 31.807 31.807 31.674 0.133 RESID 77 (V): H 8.204 8.204 8.594 -0.390 RESID 78 (S): N 113.687 113.687 114.042 -0.355 RESID 78 (S): HA 4.266 4.266 4.086 0.180 RESID 78 (S): C 176.762 176.762 176.199 0.563 RESID 78 (S): CA 61.241 61.241 61.331 -0.090 RESID 78 (S): CB 62.678 62.678 62.922 -0.243 RESID 78 (S): H 7.935 7.935 8.505 -0.570 RESID 79 (K): N 121.029 121.029 121.495 -0.466 RESID 79 (K): HA 4.070 4.070 4.007 0.063 RESID 79 (K): C 178.135 178.135 178.104 0.031 RESID 79 (K): CA 58.723 58.723 59.009 -0.286 RESID 79 (K): CB 32.489 32.489 32.297 0.191 RESID 79 (K): H 7.989 7.989 7.967 0.022 RESID 80 (F): N 117.437 117.437 117.696 -0.259 RESID 80 (F): HA 4.490 4.490 4.472 0.018 RESID 80 (F): C 176.236 176.236 177.392 -1.156 RESID 80 (F): CA 59.444 59.444 59.597 -0.153 RESID 80 (F): CB 40.032 40.032 39.601 0.431 RESID 80 (F): H 7.838 7.838 8.140 -0.302 RESID 81 (E): N 120.092 120.092 117.270 2.822 RESID 81 (E): HA 4.290 4.290 4.292 -0.002 RESID 81 (E): C 175.715 175.715 177.346 -1.631 RESID 81 (E): CA 56.928 56.928 57.082 -0.154 RESID 81 (E): CB 29.997 29.997 29.623 0.374 RESID 81 (E): H 7.864 7.864 8.882 -1.018 N HA C CA CB H RESID 3 (S): 0.026 0.321 0.933 -0.393 -0.338 -0.118 RESID 4 (E): -0.093 -0.013 1.388 0.010 -0.937 0.737 RESID 5 (R): 3.298 -0.282 -0.219 1.843 1.002 0.606 RESID 6 (D): -1.787 -0.085 0.959 0.728 -0.423 -0.249 RESID 7 (K): 0.314 -0.043 0.290 0.503 0.635 0.162 RESID 8 (A): 0.238 0.352 -0.403 0.106 0.946 -0.412 RESID 9 (R): 0.834 -0.222 -0.368 0.836 0.316 0.863 RESID 10 (K): -2.320 0.023 -0.108 0.627 0.488 0.293 RESID 11 (E): -0.753 0.007 1.031 0.062 -0.197 -0.307 RESID 12 (V): 4.656 -0.133 0.320 0.948 0.181 0.110 RESID 13 (E): -3.889 -0.073 1.006 0.181 0.454 0.562 RESID 14 (E): -0.999 -0.021 0.171 0.421 0.009 0.431 RESID 15 (Y): 1.277 0.220 -0.163 0.309 -0.131 -0.160 RESID 16 (V): -2.503 -0.129 -0.369 1.197 -0.141 0.117 RESID 17 (K): -0.410 -0.042 1.145 0.649 1.016 0.547 RESID 18 (K): -0.242 0.004 0.078 -0.324 -0.342 -0.243 RESID 19 (I): 1.382 -0.101 -6.152 -1.322 -1.112 -0.011 RESID 20 (V): 3.100 -0.469 -1.030 0.847 0.673 0.654 RESID 21 (G): -1.598 ----- 1.425 -0.123 ----- -0.397 RESID 22 (E): 0.613 0.056 -0.473 -0.285 0.400 -0.062 RESID 23 (S): 0.439 -0.038 0.516 -0.102 -0.580 -0.213 RESID 24 (Y): -0.712 0.045 1.904 0.199 -0.074 0.472 RESID 25 (A): 1.736 0.102 -0.017 0.522 -0.793 0.133 RESID 26 (K): -2.064 0.242 -0.741 -1.566 0.155 -0.935 RESID 27 (S): 0.933 -0.109 1.386 -0.521 -0.524 -0.163 RESID 28 (T): 2.148 0.005 ----- 0.069 0.564 -0.103 RESID 29 (K): ----- 0.369 ----- -2.166 0.587 ----- RESID 30 (K): ----- 0.054 ----- 0.501 ----- ----- RESID 31 (R): ----- -0.008 ----- 1.931 2.022 ----- RESID 32 (H): ----- 0.351 -0.246 -0.013 1.653 ----- RESID 33 (T): -3.574 0.239 1.478 0.763 0.068 0.413 RESID 34 (I): 3.114 -0.286 -0.603 2.273 -0.471 -0.113 RESID 35 (T): 1.868 0.246 -1.089 -3.111 0.352 0.282 RESID 36 (V): -2.300 -0.237 0.431 0.648 0.989 0.049 RESID 37 (A): -0.529 0.185 1.236 0.224 0.070 0.394 RESID 38 (L): 2.740 0.064 -0.810 0.571 -1.233 0.355 RESID 39 (V): -0.597 -0.229 0.405 0.082 -0.088 -0.375 RESID 40 (N): 0.740 0.049 -0.324 0.616 -0.065 0.438 RESID 41 (E): 0.186 0.092 0.616 0.702 -0.653 -0.132 RESID 42 (L): -0.704 0.171 0.221 -0.387 -0.554 0.325 RESID 43 (N): 0.030 0.138 0.418 -0.380 0.244 0.029 RESID 44 (N): 1.201 0.077 1.208 0.241 -1.004 0.498 RESID 45 (I): 3.568 0.287 0.051 0.204 1.352 -0.043 RESID 46 (K): -1.290 -0.168 -1.087 -0.490 -0.892 0.431 RESID 47 (N): -1.721 0.018 0.288 -0.114 -0.542 0.227 RESID 48 (E): 0.155 0.112 1.093 -0.256 -0.469 -0.204 RESID 49 (Y): -1.030 -0.387 0.060 2.973 -1.037 0.428 RESID 50 (L): 1.253 0.366 1.339 0.503 -1.446 0.299 RESID 51 (N): 0.319 0.107 -0.007 0.116 -0.522 -0.687 RESID 52 (K): -0.677 0.068 1.170 0.404 0.922 0.295 RESID 53 (I): 1.395 -0.185 1.404 0.509 0.087 0.208 RESID 54 (V): 0.970 -0.095 -0.019 1.566 0.083 -0.052 RESID 55 (E): -3.542 -0.032 0.027 -0.643 -0.125 -0.390 RESID 56 (S): 1.846 0.068 -0.067 1.158 0.524 -0.315 RESID 57 (T): -11.517 0.172 -0.074 -1.158 1.276 0.583 RESID 58 (S): -0.816 0.370 -0.273 -0.094 0.875 0.205 RESID 59 (E): -2.629 0.052 1.548 0.437 0.798 0.640 RESID 60 (S): 3.392 -0.361 1.557 1.731 -0.934 0.214 RESID 61 (Q): -0.287 -0.197 1.118 0.937 -0.765 0.121 RESID 62 (L): -2.866 0.171 -0.647 0.593 -0.141 -0.800 RESID 63 (Q): 0.680 0.012 1.209 0.667 -0.648 -0.152 RESID 64 (I): 0.473 -0.210 1.131 3.264 1.029 -0.170 RESID 65 (L): -1.402 0.086 0.188 -0.401 2.110 0.144 RESID 66 (M): 0.610 -0.129 0.204 0.096 1.269 1.015 RESID 67 (M): 1.635 -0.028 0.231 1.378 1.780 0.158 RESID 68 (E): 2.448 -0.162 -0.352 0.484 1.484 0.133 RESID 69 (S): -1.703 -0.257 -0.446 0.318 0.191 -0.038 RESID 70 (R): -1.215 -0.052 -0.905 0.659 0.452 -0.891 RESID 71 (S): -1.830 0.235 1.172 -0.265 -0.137 -0.592 RESID 72 (K): 0.326 -0.015 1.313 -0.256 -0.456 0.330 RESID 73 (V): 1.974 -0.096 -0.475 0.006 0.363 -0.094 RESID 74 (D): 0.042 -0.000 1.785 -0.603 -1.685 0.214 RESID 75 (E): 1.355 0.120 0.102 -0.412 0.222 0.352 RESID 76 (A): 1.811 0.044 -0.002 0.306 -1.057 0.119 RESID 77 (V): -1.477 0.101 0.872 -0.312 0.133 -0.390 RESID 78 (S): -0.355 0.180 0.563 -0.090 -0.243 -0.570 RESID 79 (K): -0.466 0.063 0.031 -0.286 0.191 0.022 RESID 80 (F): -0.259 0.018 -1.156 -0.153 0.431 -0.302 RESID 81 (E): 2.822 -0.002 -1.631 -0.154 0.374 -1.018 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 76 Average Difference: 0.033 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 81 Average Difference: -0.030 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 76 Average Difference: -0.231 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 80 Average Difference: -0.262 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 78 Average Difference: -0.107 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 76 Average Difference: -0.045 +/- 0.420 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 122.073 -2.112 RESID 2 (D): HA 4.440 4.440 4.439 0.001 RESID 2 (D): C 178.594 178.594 177.937 0.657 RESID 2 (D): CA 57.997 57.997 58.000 -0.003 RESID 2 (D): CB 40.098 40.098 40.324 -0.226 RESID 2 (D): H 8.260 8.260 8.525 -0.265 RESID 3 (S): N 115.401 115.401 114.497 0.904 RESID 3 (S): HA 4.358 4.358 4.267 0.091 RESID 3 (S): C 177.657 177.657 176.517 1.140 RESID 3 (S): CA 60.656 60.656 60.856 -0.200 RESID 3 (S): CB 62.319 62.319 63.150 -0.831 RESID 3 (S): H 8.112 8.112 8.183 -0.071 RESID 4 (E): N 122.287 122.287 123.112 -0.825 RESID 4 (E): HA 4.045 4.045 4.048 -0.003 RESID 4 (E): C 180.035 180.035 178.539 1.496 RESID 4 (E): CA 59.072 59.072 59.518 -0.446 RESID 4 (E): CB 28.538 28.538 29.210 -0.672 RESID 4 (E): H 8.472 8.472 8.588 -0.116 RESID 5 (R): N 121.026 121.026 118.470 2.556 RESID 5 (R): HA 3.894 3.894 4.032 -0.138 RESID 5 (R): C 178.298 178.298 178.169 0.129 RESID 5 (R): CA 60.564 60.564 59.696 0.868 RESID 5 (R): CB 30.681 30.681 29.667 1.014 RESID 5 (R): H 8.771 8.771 8.481 0.290 RESID 6 (D): N 119.775 119.775 120.750 -0.975 RESID 6 (D): HA 4.455 4.455 4.460 -0.005 RESID 6 (D): C 178.676 178.676 178.795 -0.119 RESID 6 (D): CA 57.956 57.956 57.546 0.410 RESID 6 (D): CB 40.774 40.774 40.756 0.018 RESID 6 (D): H 7.889 7.889 7.942 -0.053 RESID 7 (K): N 119.937 119.937 120.428 -0.491 RESID 7 (K): HA 4.014 4.014 3.938 0.076 RESID 7 (K): C 178.977 178.977 178.762 0.215 RESID 7 (K): CA 59.793 59.793 59.767 0.026 RESID 7 (K): CB 32.850 32.850 32.454 0.396 RESID 7 (K): H 7.950 7.950 8.256 -0.306 RESID 8 (A): N 122.436 122.436 121.813 0.623 RESID 8 (A): HA 4.478 4.478 4.097 0.381 RESID 8 (A): C 178.764 178.764 179.396 -0.632 RESID 8 (A): CA 55.168 55.168 55.129 0.039 RESID 8 (A): CB 19.502 19.502 18.422 1.079 RESID 8 (A): H 7.976 7.976 8.460 -0.484 RESID 9 (R): N 118.059 118.059 117.128 0.931 RESID 9 (R): HA 3.801 3.801 3.940 -0.139 RESID 9 (R): C 177.874 177.874 178.126 -0.252 RESID 9 (R): CA 59.794 59.794 59.274 0.520 RESID 9 (R): CB 29.989 29.989 29.807 0.182 RESID 9 (R): H 8.489 8.489 8.436 0.053 RESID 10 (K): N 118.064 118.064 120.081 -2.017 RESID 10 (K): HA 4.138 4.138 4.107 0.031 RESID 10 (K): C 178.619 178.619 178.811 -0.192 RESID 10 (K): CA 59.421 59.421 58.909 0.512 RESID 10 (K): CB 32.467 32.467 32.001 0.466 RESID 10 (K): H 7.833 7.833 7.791 0.042 RESID 11 (E): N 118.845 118.845 119.791 -0.946 RESID 11 (E): HA 4.107 4.107 4.097 0.010 RESID 11 (E): C 180.137 180.137 179.016 1.121 RESID 11 (E): CA 59.803 59.803 59.440 0.363 RESID 11 (E): CB 29.248 29.248 29.483 -0.235 RESID 11 (E): H 7.991 7.991 8.229 -0.238 RESID 12 (V): N 120.562 120.562 115.452 5.110 RESID 12 (V): HA 3.851 3.851 3.787 0.064 RESID 12 (V): C 178.182 178.182 177.880 0.302 RESID 12 (V): CA 66.625 66.625 65.995 0.630 RESID 12 (V): CB 31.784 31.784 31.664 0.120 RESID 12 (V): H 8.173 8.173 7.502 0.671 RESID 13 (E): N 117.912 117.912 121.355 -3.443 RESID 13 (E): HA 3.841 3.841 3.980 -0.139 RESID 13 (E): C 179.959 179.959 178.869 1.090 RESID 13 (E): CA 60.498 60.498 60.297 0.201 RESID 13 (E): CB 30.014 30.014 29.530 0.484 RESID 13 (E): H 8.624 8.624 8.646 -0.022 RESID 14 (E): N 117.909 117.909 119.409 -1.500 RESID 14 (E): HA 4.025 4.025 4.088 -0.063 RESID 14 (E): C 179.020 179.020 178.758 0.262 RESID 14 (E): CA 59.442 59.442 58.894 0.548 RESID 14 (E): CB 29.257 29.257 29.191 0.066 RESID 14 (E): H 8.904 8.904 8.436 0.468 RESID 15 (Y): N 122.592 122.592 121.827 0.765 RESID 15 (Y): HA 4.359 4.359 4.138 0.221 RESID 15 (Y): C 177.581 177.581 177.528 0.053 RESID 15 (Y): CA 62.430 62.430 62.246 0.184 RESID 15 (Y): CB 38.541 38.541 38.745 -0.204 RESID 15 (Y): H 8.170 8.170 8.040 0.130 RESID 16 (V): N 116.497 116.497 119.577 -3.080 RESID 16 (V): HA 3.386 3.386 3.485 -0.099 RESID 16 (V): C 177.221 177.221 177.475 -0.254 RESID 16 (V): CA 68.053 68.053 66.855 1.198 RESID 16 (V): CB 31.427 31.427 31.435 -0.008 RESID 16 (V): H 7.953 7.953 8.102 -0.149 RESID 17 (K): N 118.530 118.530 120.104 -1.574 RESID 17 (K): HA 3.922 3.922 3.787 0.135 RESID 17 (K): C 179.742 179.742 178.587 1.155 RESID 17 (K): CA 60.145 60.145 60.224 -0.079 RESID 17 (K): CB 32.827 32.827 32.259 0.568 RESID 17 (K): H 8.274 8.274 8.322 -0.048 RESID 18 (K): N 121.031 121.031 119.488 1.543 RESID 18 (K): HA 4.018 4.018 4.016 0.002 RESID 18 (K): C 178.962 178.962 178.840 0.122 RESID 18 (K): CA 59.085 59.085 59.499 -0.414 RESID 18 (K): CB 32.132 32.132 32.453 -0.321 RESID 18 (K): H 7.946 7.946 7.959 -0.013 RESID 19 (I): N 120.718 120.718 119.304 1.414 RESID 19 (I): HA 3.727 3.727 3.707 0.020 RESID 19 (I): C 172.120 172.120 178.286 -6.166 RESID 19 (I): CA 62.128 62.128 64.415 -2.287 RESID 19 (I): CB 35.988 35.988 37.599 -1.611 RESID 19 (I): H 7.796 7.796 8.030 -0.234 RESID 20 (V): N 124.792 124.792 121.497 3.295 RESID 20 (V): HA 3.312 3.312 3.536 -0.224 RESID 20 (V): C 177.873 177.873 178.244 -0.371 RESID 20 (V): CA 67.738 67.738 67.047 0.690 RESID 20 (V): CB 31.772 31.772 30.895 0.876 RESID 20 (V): H 9.190 9.190 8.634 0.556 RESID 21 (G): N 106.034 106.034 106.802 -0.768 RESID 21 (G): C 177.470 177.470 176.425 1.045 RESID 21 (G): CA 47.226 47.226 47.188 0.038 RESID 21 (G): H 8.117 8.117 7.967 0.150 RESID 22 (E): N 122.282 122.282 121.299 0.983 RESID 22 (E): HA 4.104 4.104 4.099 0.005 RESID 22 (E): C 178.827 178.827 178.933 -0.106 RESID 22 (E): CA 59.016 59.016 59.111 -0.095 RESID 22 (E): CB 29.619 29.619 29.220 0.399 RESID 22 (E): H 8.197 8.197 8.568 -0.371 RESID 23 (S): N 116.812 116.812 115.859 0.953 RESID 23 (S): HA 4.201 4.201 4.141 0.060 RESID 23 (S): C 177.084 177.084 177.041 0.043 RESID 23 (S): CA 61.998 61.998 61.288 0.710 RESID 23 (S): CB 62.105 62.105 62.654 -0.549 RESID 23 (S): H 8.285 8.285 8.185 0.100 RESID 24 (Y): N 120.879 120.879 121.822 -0.943 RESID 24 (Y): HA 4.396 4.396 4.273 0.123 RESID 24 (Y): C 178.846 178.846 178.151 0.695 RESID 24 (Y): CA 61.189 61.189 61.059 0.130 RESID 24 (Y): CB 37.866 37.866 38.038 -0.172 RESID 24 (Y): H 8.254 8.254 7.711 0.543 RESID 25 (A): N 122.124 122.124 119.829 2.295 RESID 25 (A): HA 4.251 4.251 4.205 0.046 RESID 25 (A): C 178.999 178.999 177.251 1.748 RESID 25 (A): CA 54.608 54.608 54.250 0.358 RESID 25 (A): CB 18.108 18.108 18.459 -0.351 RESID 25 (A): H 8.018 8.018 7.993 0.025 RESID 26 (K): N 115.251 115.251 115.582 -0.331 RESID 26 (K): HA 4.459 4.459 4.513 -0.054 RESID 26 (K): C 176.598 176.598 175.673 0.925 RESID 26 (K): CA 56.209 56.209 55.713 0.496 RESID 26 (K): CB 33.191 33.191 33.038 0.153 RESID 26 (K): H 7.533 7.533 7.526 0.007 RESID 27 (S): N 115.400 115.400 115.979 -0.579 RESID 27 (S): HA 4.332 4.332 4.706 -0.374 RESID 27 (S): C 174.768 174.768 173.771 0.997 RESID 27 (S): CA 58.808 58.808 57.887 0.921 RESID 27 (S): CB 63.397 63.397 65.226 -1.829 RESID 27 (S): H 7.570 7.570 7.847 -0.277 RESID 28 (T): N 114.468 114.468 116.483 -2.015 RESID 28 (T): HA 4.649 4.649 4.728 -0.078 RESID 28 (T): CA 60.242 60.242 60.313 -0.071 RESID 28 (T): CB 71.544 71.544 70.209 1.335 RESID 28 (T): H 7.725 7.725 8.198 -0.473 RESID 29 (K): HA 4.300 4.300 4.095 0.205 RESID 29 (K): CA 57.974 57.974 59.192 -1.218 RESID 29 (K): CB 32.820 32.820 31.969 0.851 RESID 30 (K): HA 4.154 4.154 4.165 -0.011 RESID 30 (K): CA 58.725 58.725 57.380 1.345 RESID 31 (R): HA 4.533 4.533 4.604 -0.071 RESID 31 (R): CA 56.137 56.137 54.647 1.490 RESID 31 (R): CB 31.003 31.003 30.365 0.638 RESID 32 (H): HA 4.570 4.570 4.287 0.283 RESID 32 (H): C 176.136 176.136 176.854 -0.718 RESID 32 (H): CA 58.689 58.689 60.480 -1.791 RESID 32 (H): CB 30.731 30.731 29.538 1.193 RESID 33 (T): N 111.162 111.162 115.237 -4.075 RESID 33 (T): HA 3.976 3.976 4.007 -0.031 RESID 33 (T): C 176.807 176.807 176.854 -0.047 RESID 33 (T): CA 65.194 65.194 66.342 -1.148 RESID 33 (T): CB 68.428 68.428 68.561 -0.133 RESID 33 (T): H 8.355 8.355 8.439 -0.084 RESID 34 (I): N 123.220 123.220 122.144 1.076 RESID 34 (I): HA 4.047 4.047 3.895 0.152 RESID 34 (I): C 176.944 176.944 177.564 -0.620 RESID 34 (I): CA 63.746 63.746 64.796 -1.050 RESID 34 (I): CB 37.905 37.905 37.783 0.122 RESID 34 (I): H 7.824 7.824 8.232 -0.408 RESID 35 (T): N 118.694 118.694 118.180 0.514 RESID 35 (T): HA 4.103 4.103 3.856 0.247 RESID 35 (T): C 175.385 175.385 176.542 -1.157 RESID 35 (T): CA 63.339 63.339 66.426 -3.087 RESID 35 (T): CB 68.428 68.428 68.199 0.229 RESID 35 (T): H 8.053 8.053 7.966 0.087 RESID 36 (V): N 120.252 120.252 121.743 -1.491 RESID 36 (V): HA 3.494 3.494 3.520 -0.026 RESID 36 (V): C 177.667 177.667 176.796 0.871 RESID 36 (V): CA 66.312 66.312 65.846 0.466 RESID 36 (V): CB 31.787 31.787 31.349 0.438 RESID 36 (V): H 8.148 8.148 8.292 -0.144 RESID 37 (A): N 121.815 121.815 122.598 -0.783 RESID 37 (A): HA 4.168 4.168 4.001 0.167 RESID 37 (A): C 180.404 180.404 179.421 0.983 RESID 37 (A): CA 55.062 55.062 55.301 -0.239 RESID 37 (A): CB 18.114 18.114 18.223 -0.109 RESID 37 (A): H 7.526 7.526 7.530 -0.004 RESID 38 (L): N 122.124 122.124 119.318 2.806 RESID 38 (L): HA 3.574 3.574 3.400 0.174 RESID 38 (L): C 177.815 177.815 178.564 -0.749 RESID 38 (L): CA 57.671 57.671 57.360 0.311 RESID 38 (L): CB 40.383 40.383 41.533 -1.150 RESID 38 (L): H 7.987 7.987 8.096 -0.109 RESID 39 (V): N 119.627 119.627 118.918 0.709 RESID 39 (V): HA 3.295 3.295 3.452 -0.157 RESID 39 (V): C 178.084 178.084 177.552 0.532 RESID 39 (V): CA 67.710 67.710 67.593 0.117 RESID 39 (V): CB 31.393 31.393 31.439 -0.046 RESID 39 (V): H 8.410 8.410 8.108 0.302 RESID 40 (N): N 117.904 117.904 117.908 -0.004 RESID 40 (N): HA 4.528 4.528 4.312 0.216 RESID 40 (N): C 177.814 177.814 177.377 0.437 RESID 40 (N): CA 56.214 56.214 56.576 -0.362 RESID 40 (N): CB 37.990 37.990 38.464 -0.474 RESID 40 (N): H 8.211 8.211 8.522 -0.311 RESID 41 (E): N 122.117 122.117 120.894 1.223 RESID 41 (E): HA 4.330 4.330 4.029 0.301 RESID 41 (E): C 179.186 179.186 178.746 0.440 RESID 41 (E): CA 59.444 59.444 59.045 0.399 RESID 41 (E): CB 28.935 28.935 29.316 -0.381 RESID 41 (E): H 7.895 7.895 7.930 -0.035 RESID 42 (L): N 118.997 118.997 119.030 -0.033 RESID 42 (L): HA 4.036 4.036 3.816 0.220 RESID 42 (L): C 179.072 179.072 178.905 0.167 RESID 42 (L): CA 58.028 58.028 58.297 -0.269 RESID 42 (L): CB 41.053 41.053 41.336 -0.282 RESID 42 (L): H 8.915 8.915 8.484 0.431 RESID 43 (N): N 117.439 117.439 116.344 1.095 RESID 43 (N): HA 4.560 4.560 4.419 0.141 RESID 43 (N): C 177.692 177.692 177.310 0.382 RESID 43 (N): CA 56.224 56.224 56.307 -0.083 RESID 43 (N): CB 38.241 38.241 37.759 0.482 RESID 43 (N): H 8.436 8.436 8.584 -0.148 RESID 44 (N): N 121.188 121.188 120.052 1.136 RESID 44 (N): HA 4.647 4.647 4.572 0.075 RESID 44 (N): C 178.704 178.704 177.558 1.146 RESID 44 (N): CA 56.233 56.233 55.892 0.341 RESID 44 (N): CB 37.466 37.466 38.415 -0.949 RESID 44 (N): H 8.079 8.079 7.639 0.440 RESID 45 (I): N 124.315 124.315 121.392 2.923 RESID 45 (I): HA 3.985 3.985 3.727 0.258 RESID 45 (I): C 177.925 177.925 177.840 0.085 RESID 45 (I): CA 65.578 65.578 65.820 -0.242 RESID 45 (I): CB 38.903 38.903 37.663 1.240 RESID 45 (I): H 8.533 8.533 8.511 0.022 RESID 46 (K): N 119.624 119.624 120.274 -0.650 RESID 46 (K): HA 3.743 3.743 3.902 -0.159 RESID 46 (K): C 177.699 177.699 179.001 -1.302 RESID 46 (K): CA 60.161 60.161 60.332 -0.171 RESID 46 (K): CB 31.420 31.420 32.314 -0.894 RESID 46 (K): H 8.660 8.660 8.398 0.262 RESID 47 (N): N 116.034 116.034 117.695 -1.661 RESID 47 (N): HA 4.468 4.468 4.438 0.030 RESID 47 (N): C 177.768 177.768 178.024 -0.256 RESID 47 (N): CA 56.538 56.538 56.106 0.432 RESID 47 (N): CB 37.882 37.882 37.931 -0.049 RESID 47 (N): H 8.344 8.344 8.415 -0.071 RESID 48 (E): N 121.665 121.665 121.521 0.144 RESID 48 (E): HA 4.044 4.044 4.042 0.002 RESID 48 (E): C 179.915 179.915 179.183 0.732 RESID 48 (E): CA 59.444 59.444 59.474 -0.030 RESID 48 (E): CB 29.230 29.230 29.648 -0.418 RESID 48 (E): H 8.301 8.301 8.521 -0.220 RESID 49 (Y): N 117.600 117.600 118.699 -1.099 RESID 49 (Y): HA 3.992 3.992 4.311 -0.319 RESID 49 (Y): C 178.275 178.275 178.380 -0.105 RESID 49 (Y): CA 64.508 64.508 61.549 2.959 RESID 49 (Y): CB 37.881 37.881 38.502 -0.621 RESID 49 (Y): H 8.581 8.581 8.338 0.243 RESID 50 (L): N 122.126 122.126 120.828 1.298 RESID 50 (L): HA 4.181 4.181 3.816 0.365 RESID 50 (L): C 180.089 180.089 178.510 1.579 RESID 50 (L): CA 59.061 59.061 58.554 0.507 RESID 50 (L): CB 40.096 40.096 41.406 -1.310 RESID 50 (L): H 9.207 9.207 8.856 0.351 RESID 51 (N): N 117.124 117.124 117.318 -0.194 RESID 51 (N): HA 4.535 4.535 4.422 0.113 RESID 51 (N): C 177.522 177.522 177.352 0.170 RESID 51 (N): CA 56.240 56.240 56.629 -0.389 RESID 51 (N): CB 37.898 37.898 38.522 -0.624 RESID 51 (N): H 7.634 7.634 8.030 -0.396 RESID 52 (K): N 119.154 119.154 118.187 0.967 RESID 52 (K): HA 4.037 4.037 4.049 -0.012 RESID 52 (K): C 179.905 179.905 177.484 2.421 RESID 52 (K): CA 59.803 59.803 58.506 1.297 RESID 52 (K): CB 33.215 33.215 32.160 1.055 RESID 52 (K): H 7.663 7.663 7.219 0.444 RESID 53 (I): N 121.662 121.662 119.489 2.173 RESID 53 (I): HA 3.532 3.532 3.783 -0.251 RESID 53 (I): C 178.489 178.489 177.463 1.026 RESID 53 (I): CA 65.906 65.906 63.302 2.604 RESID 53 (I): CB 38.249 38.249 37.310 0.939 RESID 53 (I): H 8.493 8.493 7.889 0.604 RESID 54 (V): N 119.477 119.477 119.428 0.049 RESID 54 (V): HA 3.647 3.647 3.795 -0.148 RESID 54 (V): C 176.683 176.683 177.290 -0.607 RESID 54 (V): CA 66.643 66.643 65.868 0.775 RESID 54 (V): CB 31.448 31.448 31.784 -0.336 RESID 54 (V): H 7.598 7.598 8.007 -0.409 RESID 55 (E): N 114.467 114.467 117.961 -3.494 RESID 55 (E): HA 4.281 4.281 4.281 -0.000 RESID 55 (E): C 176.914 176.914 176.101 0.813 RESID 55 (E): CA 56.195 56.195 55.389 0.806 RESID 55 (E): CB 30.354 30.354 29.168 1.186 RESID 55 (E): H 7.064 7.064 7.599 -0.535 RESID 56 (S): N 116.806 116.806 114.967 1.839 RESID 56 (S): HA 4.435 4.435 4.440 -0.005 RESID 56 (S): C 175.566 175.566 175.599 -0.033 RESID 56 (S): CA 60.163 60.163 58.491 1.672 RESID 56 (S): CB 64.439 64.439 63.495 0.945 RESID 56 (S): H 7.504 7.504 7.341 0.163 RESID 57 (T): N 111.347 111.347 119.911 -8.564 RESID 57 (T): HA 4.539 4.539 4.432 0.107 RESID 57 (T): C 174.424 174.424 174.688 -0.264 RESID 57 (T): CA 61.518 61.518 62.002 -0.484 RESID 57 (T): CB 70.377 70.377 69.078 1.299 RESID 57 (T): H 9.083 9.083 8.876 0.207 RESID 58 (S): N 115.415 115.415 117.030 -1.615 RESID 58 (S): HA 5.059 5.059 4.649 0.410 RESID 58 (S): C 174.278 174.278 174.534 -0.256 RESID 58 (S): CA 56.928 56.928 56.393 0.535 RESID 58 (S): CB 66.570 66.570 64.847 1.723 RESID 58 (S): H 7.689 7.689 7.783 -0.094 RESID 59 (E): N 124.305 124.305 128.604 -4.299 RESID 59 (E): HA 3.990 3.990 4.117 -0.127 RESID 59 (E): C 179.113 179.113 177.741 1.372 RESID 59 (E): CA 60.159 60.159 58.945 1.214 RESID 59 (E): CB 29.616 29.616 29.244 0.372 RESID 59 (E): H 9.719 9.719 9.042 0.677 RESID 60 (S): N 115.406 115.406 116.482 -1.076 RESID 60 (S): HA 4.249 4.249 4.107 0.142 RESID 60 (S): C 177.307 177.307 176.307 1.000 RESID 60 (S): CA 61.259 61.259 60.564 0.695 RESID 60 (S): CB 61.960 61.960 62.839 -0.879 RESID 60 (S): H 8.614 8.614 7.904 0.710 RESID 61 (Q): N 121.656 121.656 122.762 -1.106 RESID 61 (Q): HA 4.107 4.107 4.007 0.100 RESID 61 (Q): C 178.777 178.777 178.134 0.643 RESID 61 (Q): CA 58.743 58.743 58.712 0.031 RESID 61 (Q): CB 28.900 28.900 28.765 0.135 RESID 61 (Q): H 7.669 7.669 7.881 -0.212 RESID 62 (L): N 118.689 118.689 119.109 -0.420 RESID 62 (L): HA 4.035 4.035 3.868 0.167 RESID 62 (L): C 178.363 178.363 179.211 -0.848 RESID 62 (L): CA 58.725 58.725 57.823 0.902 RESID 62 (L): CB 41.836 41.836 41.733 0.103 RESID 62 (L): H 7.736 7.736 7.883 -0.147 RESID 63 (Q): N 117.441 117.441 117.448 -0.007 RESID 63 (Q): HA 4.078 4.078 4.028 0.050 RESID 63 (Q): C 179.312 179.312 178.556 0.756 RESID 63 (Q): CA 59.062 59.062 58.659 0.403 RESID 63 (Q): CB 27.819 27.819 28.805 -0.986 RESID 63 (Q): H 7.943 7.943 7.532 0.411 RESID 64 (I): N 120.406 120.406 120.146 0.260 RESID 64 (I): HA 3.809 3.809 3.859 -0.050 RESID 64 (I): C 178.734 178.734 177.952 0.782 RESID 64 (I): CA 64.722 64.722 62.225 2.497 RESID 64 (I): CB 37.971 37.971 36.775 1.196 RESID 64 (I): H 7.544 7.544 7.419 0.125 RESID 65 (L): N 120.247 120.247 119.866 0.381 RESID 65 (L): HA 4.212 4.212 4.018 0.194 RESID 65 (L): C 179.685 179.685 179.032 0.653 RESID 65 (L): CA 58.004 58.004 58.068 -0.064 RESID 65 (L): CB 42.553 42.553 41.221 1.332 RESID 65 (L): H 8.361 8.361 8.478 -0.117 RESID 66 (M): N 118.685 118.685 117.984 0.701 RESID 66 (M): HA 3.918 3.918 4.073 -0.155 RESID 66 (M): C 178.906 178.906 178.576 0.330 RESID 66 (M): CA 59.467 59.467 59.080 0.387 RESID 66 (M): CB 33.519 33.519 32.455 1.065 RESID 66 (M): H 8.458 8.458 7.508 0.950 RESID 67 (M): N 118.685 118.685 118.605 0.080 RESID 67 (M): HA 4.098 4.098 4.071 0.027 RESID 67 (M): C 178.781 178.781 178.411 0.370 RESID 67 (M): CA 58.379 58.379 58.428 -0.049 RESID 67 (M): CB 32.031 32.031 31.606 0.425 RESID 67 (M): H 7.559 7.559 7.730 -0.171 RESID 68 (E): N 122.128 122.128 119.816 2.312 RESID 68 (E): HA 3.990 3.990 3.961 0.029 RESID 68 (E): C 178.803 178.803 179.200 -0.397 RESID 68 (E): CA 59.459 59.459 59.689 -0.230 RESID 68 (E): CB 30.706 30.706 29.531 1.175 RESID 68 (E): H 8.895 8.895 8.677 0.218 RESID 69 (S): N 114.769 114.769 115.304 -0.535 RESID 69 (S): HA 2.872 2.872 3.470 -0.598 RESID 69 (S): C 175.801 175.801 176.483 -0.682 RESID 69 (S): CA 62.000 62.000 61.517 0.483 RESID 69 (S): CB 62.282 62.282 62.501 -0.219 RESID 69 (S): H 8.161 8.161 8.132 0.029 RESID 70 (R): N 120.552 120.552 122.369 -1.817 RESID 70 (R): HA 3.744 3.744 3.518 0.226 RESID 70 (R): C 177.654 177.654 178.347 -0.693 RESID 70 (R): CA 59.793 59.793 59.619 0.174 RESID 70 (R): CB 29.974 29.974 29.424 0.550 RESID 70 (R): H 6.945 6.945 8.032 -1.087 RESID 71 (S): N 113.064 113.064 114.294 -1.230 RESID 71 (S): HA 4.275 4.275 4.084 0.191 RESID 71 (S): C 177.491 177.491 176.174 1.317 RESID 71 (S): CA 61.571 61.571 61.514 0.057 RESID 71 (S): CB 62.710 62.710 62.866 -0.156 RESID 71 (S): H 7.721 7.721 8.213 -0.492 RESID 72 (K): N 121.657 121.657 121.725 -0.068 RESID 72 (K): HA 4.170 4.170 4.040 0.130 RESID 72 (K): C 180.429 180.429 178.921 1.508 RESID 72 (K): CA 58.725 58.725 59.308 -0.583 RESID 72 (K): CB 32.131 32.131 32.397 -0.266 RESID 72 (K): H 8.414 8.414 7.632 0.782 RESID 73 (V): N 123.222 123.222 119.972 3.250 RESID 73 (V): HA 3.598 3.598 3.600 -0.002 RESID 73 (V): C 176.929 176.929 177.623 -0.694 RESID 73 (V): CA 66.975 66.975 67.644 -0.669 RESID 73 (V): CB 31.704 31.704 31.838 -0.134 RESID 73 (V): H 8.421 8.421 8.434 -0.013 RESID 74 (D): N 120.101 120.101 117.982 2.119 RESID 74 (D): HA 4.393 4.393 4.507 -0.114 RESID 74 (D): C 180.001 180.001 178.429 1.572 RESID 74 (D): CA 57.324 57.324 56.483 0.841 RESID 74 (D): CB 39.326 39.326 40.899 -1.573 RESID 74 (D): H 8.674 8.674 8.491 0.183 RESID 75 (E): N 121.349 121.349 121.287 0.062 RESID 75 (E): HA 4.113 4.113 4.158 -0.045 RESID 75 (E): C 178.732 178.732 178.258 0.474 RESID 75 (E): CA 59.083 59.083 59.219 -0.136 RESID 75 (E): CB 29.975 29.975 29.544 0.431 RESID 75 (E): H 8.475 8.475 7.895 0.580 RESID 76 (A): N 124.160 124.160 122.330 1.830 RESID 76 (A): HA 4.281 4.281 4.188 0.093 RESID 76 (A): C 179.906 179.906 179.882 0.024 RESID 76 (A): CA 55.530 55.530 55.225 0.305 RESID 76 (A): CB 17.424 17.424 18.349 -0.925 RESID 76 (A): H 7.944 7.944 7.873 0.071 RESID 77 (V): N 117.439 117.439 117.688 -0.249 RESID 77 (V): HA 3.644 3.644 3.514 0.130 RESID 77 (V): C 178.784 178.784 177.648 1.136 RESID 77 (V): CA 66.958 66.958 66.892 0.066 RESID 77 (V): CB 31.807 31.807 31.668 0.139 RESID 77 (V): H 8.204 8.204 8.496 -0.292 RESID 78 (S): N 113.687 113.687 114.713 -1.026 RESID 78 (S): HA 4.266 4.266 4.350 -0.084 RESID 78 (S): C 176.762 176.762 176.009 0.753 RESID 78 (S): CA 61.241 61.241 60.569 0.672 RESID 78 (S): CB 62.678 62.678 62.901 -0.223 RESID 78 (S): H 7.935 7.935 7.701 0.234 RESID 79 (K): N 121.029 121.029 121.529 -0.500 RESID 79 (K): HA 4.070 4.070 4.200 -0.130 RESID 79 (K): C 178.135 178.135 179.251 -1.116 RESID 79 (K): CA 58.723 58.723 59.048 -0.325 RESID 79 (K): CB 32.489 32.489 32.904 -0.415 RESID 79 (K): H 7.989 7.989 7.678 0.311 RESID 80 (F): N 117.437 117.437 119.152 -1.715 RESID 80 (F): HA 4.490 4.490 4.383 0.107 RESID 80 (F): C 176.236 176.236 177.441 -1.205 RESID 80 (F): CA 59.444 59.444 60.640 -1.196 RESID 80 (F): CB 40.032 40.032 39.604 0.428 RESID 80 (F): H 7.838 7.838 8.475 -0.637 RESID 81 (E): N 120.092 120.092 115.861 4.231 RESID 81 (E): HA 4.290 4.290 4.257 0.033 RESID 81 (E): C 175.715 175.715 176.228 -0.513 RESID 81 (E): CA 56.928 56.928 57.103 -0.175 RESID 81 (E): CB 29.997 29.997 29.908 0.089 RESID 81 (E): H 7.864 7.864 8.889 -1.025 N HA C CA CB H RESID 3 (S): 0.904 0.091 1.140 -0.200 -0.831 -0.071 RESID 4 (E): -0.825 -0.003 1.496 -0.446 -0.672 -0.116 RESID 5 (R): 2.556 -0.138 0.129 0.868 1.014 0.290 RESID 6 (D): -0.975 -0.005 -0.119 0.410 0.018 -0.053 RESID 7 (K): -0.491 0.076 0.215 0.026 0.396 -0.306 RESID 8 (A): 0.623 0.381 -0.632 0.039 1.079 -0.484 RESID 9 (R): 0.931 -0.139 -0.252 0.520 0.182 0.053 RESID 10 (K): -2.017 0.031 -0.192 0.512 0.466 0.042 RESID 11 (E): -0.946 0.010 1.121 0.363 -0.235 -0.238 RESID 12 (V): 5.110 0.064 0.302 0.630 0.120 0.671 RESID 13 (E): -3.443 -0.139 1.090 0.201 0.484 -0.022 RESID 14 (E): -1.500 -0.063 0.262 0.548 0.066 0.468 RESID 15 (Y): 0.765 0.221 0.053 0.184 -0.204 0.130 RESID 16 (V): -3.080 -0.099 -0.254 1.198 -0.008 -0.149 RESID 17 (K): -1.574 0.135 1.155 -0.079 0.568 -0.048 RESID 18 (K): 1.543 0.002 0.122 -0.414 -0.321 -0.013 RESID 19 (I): 1.414 0.020 -6.166 -2.287 -1.611 -0.234 RESID 20 (V): 3.295 -0.224 -0.371 0.690 0.876 0.556 RESID 21 (G): -0.768 ----- 1.045 0.038 ----- 0.150 RESID 22 (E): 0.983 0.005 -0.106 -0.095 0.399 -0.371 RESID 23 (S): 0.953 0.060 0.043 0.710 -0.549 0.100 RESID 24 (Y): -0.943 0.123 0.695 0.130 -0.172 0.543 RESID 25 (A): 2.295 0.046 1.748 0.358 -0.351 0.025 RESID 26 (K): -0.331 -0.054 0.925 0.496 0.153 0.007 RESID 27 (S): -0.579 -0.374 0.997 0.921 -1.829 -0.277 RESID 28 (T): -2.015 -0.078 ----- -0.071 1.335 -0.473 RESID 29 (K): ----- 0.205 ----- -1.218 0.851 ----- RESID 30 (K): ----- -0.011 ----- 1.345 ----- ----- RESID 31 (R): ----- -0.071 ----- 1.490 0.638 ----- RESID 32 (H): ----- 0.283 -0.718 -1.791 1.193 ----- RESID 33 (T): -4.075 -0.031 -0.047 -1.148 -0.133 -0.084 RESID 34 (I): 1.076 0.152 -0.620 -1.050 0.122 -0.408 RESID 35 (T): 0.514 0.247 -1.157 -3.087 0.229 0.087 RESID 36 (V): -1.491 -0.026 0.871 0.466 0.438 -0.144 RESID 37 (A): -0.783 0.167 0.983 -0.239 -0.109 -0.004 RESID 38 (L): 2.806 0.174 -0.749 0.311 -1.150 -0.109 RESID 39 (V): 0.709 -0.157 0.532 0.117 -0.046 0.302 RESID 40 (N): -0.004 0.216 0.437 -0.362 -0.474 -0.311 RESID 41 (E): 1.223 0.301 0.440 0.399 -0.381 -0.035 RESID 42 (L): -0.033 0.220 0.167 -0.269 -0.282 0.431 RESID 43 (N): 1.095 0.141 0.382 -0.083 0.482 -0.148 RESID 44 (N): 1.136 0.075 1.146 0.341 -0.949 0.440 RESID 45 (I): 2.923 0.258 0.085 -0.242 1.240 0.022 RESID 46 (K): -0.650 -0.159 -1.302 -0.171 -0.894 0.262 RESID 47 (N): -1.661 0.030 -0.256 0.432 -0.049 -0.071 RESID 48 (E): 0.144 0.002 0.732 -0.030 -0.418 -0.220 RESID 49 (Y): -1.099 -0.319 -0.105 2.959 -0.621 0.243 RESID 50 (L): 1.298 0.365 1.579 0.507 -1.310 0.351 RESID 51 (N): -0.194 0.113 0.170 -0.389 -0.624 -0.396 RESID 52 (K): 0.967 -0.012 2.421 1.297 1.055 0.444 RESID 53 (I): 2.173 -0.251 1.026 2.604 0.939 0.604 RESID 54 (V): 0.049 -0.148 -0.607 0.775 -0.336 -0.409 RESID 55 (E): -3.494 -0.000 0.813 0.806 1.186 -0.535 RESID 56 (S): 1.839 -0.005 -0.033 1.672 0.945 0.163 RESID 57 (T): -8.564 0.107 -0.264 -0.484 1.299 0.207 RESID 58 (S): -1.615 0.410 -0.256 0.535 1.723 -0.094 RESID 59 (E): -4.299 -0.127 1.372 1.214 0.372 0.677 RESID 60 (S): -1.076 0.142 1.000 0.695 -0.879 0.710 RESID 61 (Q): -1.106 0.100 0.643 0.031 0.135 -0.212 RESID 62 (L): -0.420 0.167 -0.848 0.902 0.103 -0.147 RESID 63 (Q): -0.007 0.050 0.756 0.403 -0.986 0.411 RESID 64 (I): 0.260 -0.050 0.782 2.497 1.196 0.125 RESID 65 (L): 0.381 0.194 0.653 -0.064 1.332 -0.117 RESID 66 (M): 0.701 -0.155 0.330 0.387 1.065 0.950 RESID 67 (M): 0.080 0.027 0.370 -0.049 0.425 -0.171 RESID 68 (E): 2.312 0.029 -0.397 -0.230 1.175 0.218 RESID 69 (S): -0.535 -0.598 -0.682 0.483 -0.219 0.029 RESID 70 (R): -1.817 0.226 -0.693 0.174 0.550 -1.087 RESID 71 (S): -1.230 0.191 1.317 0.057 -0.156 -0.492 RESID 72 (K): -0.068 0.130 1.508 -0.583 -0.266 0.782 RESID 73 (V): 3.250 -0.002 -0.694 -0.669 -0.134 -0.013 RESID 74 (D): 2.119 -0.114 1.572 0.841 -1.573 0.183 RESID 75 (E): 0.062 -0.045 0.474 -0.136 0.431 0.580 RESID 76 (A): 1.830 0.093 0.024 0.305 -0.925 0.071 RESID 77 (V): -0.249 0.130 1.136 0.066 0.139 -0.292 RESID 78 (S): -1.026 -0.084 0.753 0.672 -0.223 0.234 RESID 79 (K): -0.500 -0.130 -1.116 -0.325 -0.415 0.311 RESID 80 (F): -1.715 0.107 -1.205 -1.196 0.428 -0.637 RESID 81 (E): 4.231 0.033 -0.513 -0.175 0.089 -1.025 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 76 Average Difference: 0.063 +/- 2.061 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 81 Average Difference: -0.038 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 76 Average Difference: -0.228 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 80 Average Difference: -0.200 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 78 Average Difference: -0.082 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 76 Average Difference: -0.021 +/- 0.384 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 119.961 119.961 121.455 -1.494 RESID 2 (D): HA 4.440 4.440 4.252 0.188 RESID 2 (D): C 178.594 178.594 177.849 0.745 RESID 2 (D): CA 57.997 57.997 57.635 0.362 RESID 2 (D): CB 40.098 40.098 40.263 -0.165 RESID 2 (D): H 8.260 8.260 8.676 -0.416 RESID 3 (S): N 115.401 115.401 116.866 -1.465 RESID 3 (S): HA 4.358 4.358 4.218 0.140 RESID 3 (S): C 177.657 177.657 176.681 0.976 RESID 3 (S): CA 60.656 60.656 61.749 -1.093 RESID 3 (S): CB 62.319 62.319 62.489 -0.170 RESID 3 (S): H 8.112 8.112 8.313 -0.201 RESID 4 (E): N 122.287 122.287 122.953 -0.666 RESID 4 (E): HA 4.045 4.045 4.042 0.003 RESID 4 (E): C 180.035 180.035 178.542 1.493 RESID 4 (E): CA 59.072 59.072 58.895 0.177 RESID 4 (E): CB 28.538 28.538 29.423 -0.885 RESID 4 (E): H 8.472 8.472 7.587 0.885 RESID 5 (R): N 121.026 121.026 118.031 2.995 RESID 5 (R): HA 3.894 3.894 4.052 -0.158 RESID 5 (R): C 178.298 178.298 178.600 -0.302 RESID 5 (R): CA 60.564 60.564 59.289 1.275 RESID 5 (R): CB 30.681 30.681 29.668 1.013 RESID 5 (R): H 8.771 8.771 8.410 0.361 RESID 6 (D): N 119.775 119.775 120.659 -0.884 RESID 6 (D): HA 4.455 4.455 4.475 -0.020 RESID 6 (D): C 178.676 178.676 178.128 0.548 RESID 6 (D): CA 57.956 57.956 57.314 0.642 RESID 6 (D): CB 40.774 40.774 40.737 0.037 RESID 6 (D): H 7.889 7.889 7.806 0.083 RESID 7 (K): N 119.937 119.937 119.053 0.884 RESID 7 (K): HA 4.014 4.014 4.196 -0.182 RESID 7 (K): C 178.977 178.977 178.658 0.319 RESID 7 (K): CA 59.793 59.793 58.963 0.830 RESID 7 (K): CB 32.850 32.850 32.286 0.564 RESID 7 (K): H 7.950 7.950 7.744 0.206 RESID 8 (A): N 122.436 122.436 123.163 -0.727 RESID 8 (A): HA 4.478 4.478 4.108 0.370 RESID 8 (A): C 178.764 178.764 179.321 -0.557 RESID 8 (A): CA 55.168 55.168 55.039 0.128 RESID 8 (A): CB 19.502 19.502 18.594 0.908 RESID 8 (A): H 7.976 7.976 8.703 -0.727 RESID 9 (R): N 118.059 118.059 117.488 0.571 RESID 9 (R): HA 3.801 3.801 4.041 -0.240 RESID 9 (R): C 177.874 177.874 178.422 -0.548 RESID 9 (R): CA 59.794 59.794 59.361 0.433 RESID 9 (R): CB 29.989 29.989 29.721 0.268 RESID 9 (R): H 8.489 8.489 8.238 0.251 RESID 10 (K): N 118.064 118.064 119.240 -1.176 RESID 10 (K): HA 4.138 4.138 4.135 0.003 RESID 10 (K): C 178.619 178.619 179.016 -0.397 RESID 10 (K): CA 59.421 59.421 58.965 0.456 RESID 10 (K): CB 32.467 32.467 31.943 0.524 RESID 10 (K): H 7.833 7.833 7.587 0.246 RESID 11 (E): N 118.845 118.845 119.756 -0.911 RESID 11 (E): HA 4.107 4.107 4.129 -0.022 RESID 11 (E): C 180.137 180.137 179.039 1.098 RESID 11 (E): CA 59.803 59.803 59.294 0.509 RESID 11 (E): CB 29.248 29.248 29.300 -0.052 RESID 11 (E): H 7.991 7.991 8.143 -0.152 RESID 12 (V): N 120.562 120.562 116.471 4.091 RESID 12 (V): HA 3.851 3.851 3.776 0.075 RESID 12 (V): C 178.182 178.182 177.868 0.314 RESID 12 (V): CA 66.625 66.625 66.100 0.525 RESID 12 (V): CB 31.784 31.784 31.262 0.521 RESID 12 (V): H 8.173 8.173 7.598 0.575 RESID 13 (E): N 117.912 117.912 121.571 -3.659 RESID 13 (E): HA 3.841 3.841 3.923 -0.082 RESID 13 (E): C 179.959 179.959 179.034 0.925 RESID 13 (E): CA 60.498 60.498 60.419 0.079 RESID 13 (E): CB 30.014 30.014 29.401 0.613 RESID 13 (E): H 8.624 8.624 8.485 0.139 RESID 14 (E): N 117.909 117.909 120.102 -2.193 RESID 14 (E): HA 4.025 4.025 4.007 0.018 RESID 14 (E): C 179.020 179.020 178.916 0.104 RESID 14 (E): CA 59.442 59.442 59.470 -0.028 RESID 14 (E): CB 29.257 29.257 29.615 -0.358 RESID 14 (E): H 8.904 8.904 8.493 0.411 RESID 15 (Y): N 122.592 122.592 120.971 1.621 RESID 15 (Y): HA 4.359 4.359 4.083 0.276 RESID 15 (Y): C 177.581 177.581 177.830 -0.249 RESID 15 (Y): CA 62.430 62.430 61.990 0.439 RESID 15 (Y): CB 38.541 38.541 38.580 -0.039 RESID 15 (Y): H 8.170 8.170 8.387 -0.217 RESID 16 (V): N 116.497 116.497 119.044 -2.547 RESID 16 (V): HA 3.386 3.386 3.485 -0.099 RESID 16 (V): C 177.221 177.221 178.045 -0.824 RESID 16 (V): CA 68.053 68.053 67.083 0.970 RESID 16 (V): CB 31.427 31.427 31.127 0.300 RESID 16 (V): H 7.953 7.953 8.379 -0.426 RESID 17 (K): N 118.530 118.530 119.081 -0.551 RESID 17 (K): HA 3.922 3.922 3.968 -0.046 RESID 17 (K): C 179.742 179.742 179.021 0.721 RESID 17 (K): CA 60.145 60.145 59.963 0.182 RESID 17 (K): CB 32.827 32.827 32.160 0.667 RESID 17 (K): H 8.274 8.274 8.392 -0.118 RESID 18 (K): N 121.031 121.031 120.147 0.884 RESID 18 (K): HA 4.018 4.018 4.024 -0.006 RESID 18 (K): C 178.962 178.962 178.451 0.511 RESID 18 (K): CA 59.085 59.085 59.408 -0.323 RESID 18 (K): CB 32.132 32.132 32.343 -0.211 RESID 18 (K): H 7.946 7.946 8.125 -0.179 RESID 19 (I): N 120.718 120.718 120.206 0.512 RESID 19 (I): HA 3.727 3.727 3.694 0.033 RESID 19 (I): C 172.120 172.120 178.042 -5.922 RESID 19 (I): CA 62.128 62.128 64.124 -1.996 RESID 19 (I): CB 35.988 35.988 37.196 -1.208 RESID 19 (I): H 7.796 7.796 7.990 -0.194 RESID 20 (V): N 124.792 124.792 120.389 4.403 RESID 20 (V): HA 3.312 3.312 3.374 -0.062 RESID 20 (V): C 177.873 177.873 178.052 -0.179 RESID 20 (V): CA 67.738 67.738 66.956 0.782 RESID 20 (V): CB 31.772 31.772 31.231 0.541 RESID 20 (V): H 9.190 9.190 8.627 0.563 RESID 21 (G): N 106.034 106.034 107.092 -1.058 RESID 21 (G): C 177.470 177.470 176.099 1.371 RESID 21 (G): CA 47.226 47.226 47.241 -0.015 RESID 21 (G): H 8.117 8.117 7.676 0.441 RESID 22 (E): N 122.282 122.282 121.361 0.921 RESID 22 (E): HA 4.104 4.104 4.040 0.064 RESID 22 (E): C 178.827 178.827 178.443 0.384 RESID 22 (E): CA 59.016 59.016 59.157 -0.141 RESID 22 (E): CB 29.619 29.619 29.159 0.460 RESID 22 (E): H 8.197 8.197 8.319 -0.122 RESID 23 (S): N 116.812 116.812 113.309 3.503 RESID 23 (S): HA 4.201 4.201 4.253 -0.052 RESID 23 (S): C 177.084 177.084 177.181 -0.097 RESID 23 (S): CA 61.998 61.998 60.554 1.444 RESID 23 (S): CB 62.105 62.105 63.226 -1.121 RESID 23 (S): H 8.285 8.285 7.953 0.332 RESID 24 (Y): N 120.879 120.879 122.689 -1.810 RESID 24 (Y): HA 4.396 4.396 4.349 0.047 RESID 24 (Y): C 178.846 178.846 178.200 0.646 RESID 24 (Y): CA 61.189 61.189 60.142 1.047 RESID 24 (Y): CB 37.866 37.866 37.828 0.038 RESID 24 (Y): H 8.254 8.254 7.661 0.593 RESID 25 (A): N 122.124 122.124 120.590 1.534 RESID 25 (A): HA 4.251 4.251 4.193 0.058 RESID 25 (A): C 178.999 178.999 177.118 1.881 RESID 25 (A): CA 54.608 54.608 54.200 0.408 RESID 25 (A): CB 18.108 18.108 17.974 0.134 RESID 25 (A): H 8.018 8.018 8.482 -0.464 RESID 26 (K): N 115.251 115.251 116.268 -1.017 RESID 26 (K): HA 4.459 4.459 4.474 -0.015 RESID 26 (K): C 176.598 176.598 176.163 0.435 RESID 26 (K): CA 56.209 56.209 55.480 0.729 RESID 26 (K): CB 33.191 33.191 33.234 -0.043 RESID 26 (K): H 7.533 7.533 7.509 0.024 RESID 27 (S): N 115.400 115.400 117.347 -1.947 RESID 27 (S): HA 4.332 4.332 4.449 -0.117 RESID 27 (S): C 174.768 174.768 174.690 0.078 RESID 27 (S): CA 58.808 58.808 58.989 -0.181 RESID 27 (S): CB 63.397 63.397 64.170 -0.773 RESID 27 (S): H 7.570 7.570 7.681 -0.111 RESID 28 (T): N 114.468 114.468 117.215 -2.747 RESID 28 (T): HA 4.649 4.649 4.595 0.054 RESID 28 (T): CA 60.242 60.242 61.182 -0.940 RESID 28 (T): CB 71.544 71.544 71.816 -0.272 RESID 28 (T): H 7.725 7.725 8.206 -0.481 RESID 29 (K): HA 4.300 4.300 3.893 0.407 RESID 29 (K): CA 57.974 57.974 59.965 -1.991 RESID 29 (K): CB 32.820 32.820 32.281 0.539 RESID 30 (K): HA 4.154 4.154 4.204 -0.050 RESID 30 (K): CA 58.725 58.725 57.230 1.495 RESID 31 (R): HA 4.533 4.533 4.612 -0.079 RESID 31 (R): CA 56.137 56.137 54.653 1.484 RESID 31 (R): CB 31.003 31.003 29.645 1.358 RESID 32 (H): HA 4.570 4.570 4.219 0.351 RESID 32 (H): C 176.136 176.136 176.805 -0.669 RESID 32 (H): CA 58.689 58.689 60.609 -1.920 RESID 32 (H): CB 30.731 30.731 29.773 0.958 RESID 33 (T): N 111.162 111.162 115.022 -3.860 RESID 33 (T): HA 3.976 3.976 4.037 -0.061 RESID 33 (T): C 176.807 176.807 176.576 0.231 RESID 33 (T): CA 65.194 65.194 66.197 -1.003 RESID 33 (T): CB 68.428 68.428 68.521 -0.093 RESID 33 (T): H 8.355 8.355 8.407 -0.052 RESID 34 (I): N 123.220 123.220 121.590 1.630 RESID 34 (I): HA 4.047 4.047 3.825 0.222 RESID 34 (I): C 176.944 176.944 177.398 -0.454 RESID 34 (I): CA 63.746 63.746 64.488 -0.742 RESID 34 (I): CB 37.905 37.905 37.789 0.116 RESID 34 (I): H 7.824 7.824 8.114 -0.290 RESID 35 (T): N 118.694 118.694 116.789 1.905 RESID 35 (T): HA 4.103 4.103 3.855 0.248 RESID 35 (T): C 175.385 175.385 176.393 -1.008 RESID 35 (T): CA 63.339 63.339 65.535 -2.196 RESID 35 (T): CB 68.428 68.428 67.964 0.464 RESID 35 (T): H 8.053 8.053 7.603 0.450 RESID 36 (V): N 120.252 120.252 122.771 -2.519 RESID 36 (V): HA 3.494 3.494 3.480 0.014 RESID 36 (V): C 177.667 177.667 177.265 0.402 RESID 36 (V): CA 66.312 66.312 66.833 -0.521 RESID 36 (V): CB 31.787 31.787 30.910 0.877 RESID 36 (V): H 8.148 8.148 8.017 0.131 RESID 37 (A): N 121.815 121.815 121.775 0.040 RESID 37 (A): HA 4.168 4.168 3.988 0.180 RESID 37 (A): C 180.404 180.404 179.381 1.023 RESID 37 (A): CA 55.062 55.062 54.910 0.152 RESID 37 (A): CB 18.114 18.114 18.175 -0.061 RESID 37 (A): H 7.526 7.526 7.633 -0.107 RESID 38 (L): N 122.124 122.124 119.377 2.747 RESID 38 (L): HA 3.574 3.574 3.542 0.032 RESID 38 (L): C 177.815 177.815 178.309 -0.494 RESID 38 (L): CA 57.671 57.671 57.263 0.408 RESID 38 (L): CB 40.383 40.383 41.582 -1.199 RESID 38 (L): H 7.987 7.987 7.602 0.385 RESID 39 (V): N 119.627 119.627 120.041 -0.414 RESID 39 (V): HA 3.295 3.295 3.472 -0.177 RESID 39 (V): C 178.084 178.084 178.114 -0.030 RESID 39 (V): CA 67.710 67.710 66.693 1.017 RESID 39 (V): CB 31.393 31.393 30.433 0.960 RESID 39 (V): H 8.410 8.410 8.458 -0.048 RESID 40 (N): N 117.904 117.904 117.700 0.204 RESID 40 (N): HA 4.528 4.528 4.420 0.108 RESID 40 (N): C 177.814 177.814 177.303 0.511 RESID 40 (N): CA 56.214 56.214 56.086 0.129 RESID 40 (N): CB 37.990 37.990 37.973 0.017 RESID 40 (N): H 8.211 8.211 8.398 -0.187 RESID 41 (E): N 122.117 122.117 120.267 1.850 RESID 41 (E): HA 4.330 4.330 4.332 -0.002 RESID 41 (E): C 179.186 179.186 178.244 0.942 RESID 41 (E): CA 59.444 59.444 58.188 1.256 RESID 41 (E): CB 28.935 28.935 29.844 -0.909 RESID 41 (E): H 7.895 7.895 7.372 0.523 RESID 42 (L): N 118.997 118.997 119.854 -0.857 RESID 42 (L): HA 4.036 4.036 3.859 0.177 RESID 42 (L): C 179.072 179.072 178.800 0.272 RESID 42 (L): CA 58.028 58.028 58.797 -0.769 RESID 42 (L): CB 41.053 41.053 41.762 -0.709 RESID 42 (L): H 8.915 8.915 8.540 0.375 RESID 43 (N): N 117.439 117.439 115.708 1.731 RESID 43 (N): HA 4.560 4.560 4.403 0.157 RESID 43 (N): C 177.692 177.692 176.890 0.802 RESID 43 (N): CA 56.224 56.224 56.096 0.128 RESID 43 (N): CB 38.241 38.241 38.127 0.114 RESID 43 (N): H 8.436 8.436 8.448 -0.012 RESID 44 (N): N 121.188 121.188 119.371 1.817 RESID 44 (N): HA 4.647 4.647 4.570 0.077 RESID 44 (N): C 178.704 178.704 177.393 1.311 RESID 44 (N): CA 56.233 56.233 55.912 0.321 RESID 44 (N): CB 37.466 37.466 38.663 -1.197 RESID 44 (N): H 8.079 8.079 7.838 0.241 RESID 45 (I): N 124.315 124.315 120.952 3.363 RESID 45 (I): HA 3.985 3.985 3.724 0.261 RESID 45 (I): C 177.925 177.925 178.020 -0.095 RESID 45 (I): CA 65.578 65.578 65.700 -0.122 RESID 45 (I): CB 38.903 38.903 37.557 1.346 RESID 45 (I): H 8.533 8.533 8.592 -0.059 RESID 46 (K): N 119.624 119.624 120.661 -1.037 RESID 46 (K): HA 3.743 3.743 3.906 -0.163 RESID 46 (K): C 177.699 177.699 178.991 -1.292 RESID 46 (K): CA 60.161 60.161 60.439 -0.278 RESID 46 (K): CB 31.420 31.420 32.322 -0.902 RESID 46 (K): H 8.660 8.660 7.950 0.710 RESID 47 (N): N 116.034 116.034 117.894 -1.860 RESID 47 (N): HA 4.468 4.468 4.431 0.037 RESID 47 (N): C 177.768 177.768 177.619 0.149 RESID 47 (N): CA 56.538 56.538 56.186 0.352 RESID 47 (N): CB 37.882 37.882 37.940 -0.058 RESID 47 (N): H 8.344 8.344 8.461 -0.117 RESID 48 (E): N 121.665 121.665 121.132 0.533 RESID 48 (E): HA 4.044 4.044 3.969 0.075 RESID 48 (E): C 179.915 179.915 179.049 0.866 RESID 48 (E): CA 59.444 59.444 59.723 -0.279 RESID 48 (E): CB 29.230 29.230 29.781 -0.551 RESID 48 (E): H 8.301 8.301 8.497 -0.196 RESID 49 (Y): N 117.600 117.600 118.577 -0.977 RESID 49 (Y): HA 3.992 3.992 4.377 -0.385 RESID 49 (Y): C 178.275 178.275 178.132 0.143 RESID 49 (Y): CA 64.508 64.508 61.183 3.325 RESID 49 (Y): CB 37.881 37.881 38.631 -0.750 RESID 49 (Y): H 8.581 8.581 8.618 -0.037 RESID 50 (L): N 122.126 122.126 121.227 0.899 RESID 50 (L): HA 4.181 4.181 3.792 0.389 RESID 50 (L): C 180.089 180.089 178.772 1.317 RESID 50 (L): CA 59.061 59.061 58.831 0.230 RESID 50 (L): CB 40.096 40.096 41.564 -1.468 RESID 50 (L): H 9.207 9.207 8.763 0.444 RESID 51 (N): N 117.124 117.124 116.966 0.158 RESID 51 (N): HA 4.535 4.535 4.411 0.124 RESID 51 (N): C 177.522 177.522 177.587 -0.065 RESID 51 (N): CA 56.240 56.240 56.448 -0.208 RESID 51 (N): CB 37.898 37.898 38.579 -0.681 RESID 51 (N): H 7.634 7.634 8.263 -0.629 RESID 52 (K): N 119.154 119.154 119.188 -0.034 RESID 52 (K): HA 4.037 4.037 3.978 0.059 RESID 52 (K): C 179.905 179.905 178.055 1.850 RESID 52 (K): CA 59.803 59.803 59.253 0.550 RESID 52 (K): CB 33.215 33.215 32.361 0.854 RESID 52 (K): H 7.663 7.663 7.597 0.066 RESID 53 (I): N 121.662 121.662 118.603 3.059 RESID 53 (I): HA 3.532 3.532 3.729 -0.197 RESID 53 (I): C 178.489 178.489 178.016 0.473 RESID 53 (I): CA 65.906 65.906 64.883 1.023 RESID 53 (I): CB 38.249 38.249 38.252 -0.003 RESID 53 (I): H 8.493 8.493 8.251 0.242 RESID 54 (V): N 119.477 119.477 120.056 -0.579 RESID 54 (V): HA 3.647 3.647 3.793 -0.146 RESID 54 (V): C 176.683 176.683 177.148 -0.465 RESID 54 (V): CA 66.643 66.643 65.154 1.489 RESID 54 (V): CB 31.448 31.448 31.464 -0.016 RESID 54 (V): H 7.598 7.598 7.792 -0.194 RESID 55 (E): N 114.467 114.467 118.260 -3.793 RESID 55 (E): HA 4.281 4.281 4.223 0.058 RESID 55 (E): C 176.914 176.914 177.906 -0.992 RESID 55 (E): CA 56.195 56.195 57.252 -1.057 RESID 55 (E): CB 30.354 30.354 29.379 0.975 RESID 55 (E): H 7.064 7.064 7.539 -0.475 RESID 56 (S): N 116.806 116.806 114.842 1.964 RESID 56 (S): HA 4.435 4.435 4.247 0.188 RESID 56 (S): C 175.566 175.566 176.004 -0.438 RESID 56 (S): CA 60.163 60.163 60.706 -0.544 RESID 56 (S): CB 64.439 64.439 63.167 1.272 RESID 56 (S): H 7.504 7.504 7.441 0.063 RESID 57 (T): N 111.347 111.347 110.224 1.123 RESID 57 (T): HA 4.539 4.539 3.872 0.667 RESID 57 (T): C 174.424 174.424 174.208 0.216 RESID 57 (T): CA 61.518 61.518 63.835 -2.317 RESID 57 (T): CB 70.377 70.377 67.905 2.472 RESID 57 (T): H 9.083 9.083 8.562 0.521 RESID 58 (S): N 115.415 115.415 117.232 -1.817 RESID 58 (S): HA 5.059 5.059 4.668 0.391 RESID 58 (S): C 174.278 174.278 174.944 -0.666 RESID 58 (S): CA 56.928 56.928 56.169 0.759 RESID 58 (S): CB 66.570 66.570 65.300 1.270 RESID 58 (S): H 7.689 7.689 7.852 -0.163 RESID 59 (E): N 124.305 124.305 128.195 -3.890 RESID 59 (E): HA 3.990 3.990 4.075 -0.085 RESID 59 (E): C 179.113 179.113 177.994 1.119 RESID 59 (E): CA 60.159 60.159 59.895 0.264 RESID 59 (E): CB 29.616 29.616 29.644 -0.028 RESID 59 (E): H 9.719 9.719 9.158 0.561 RESID 60 (S): N 115.406 115.406 113.429 1.977 RESID 60 (S): HA 4.249 4.249 4.609 -0.360 RESID 60 (S): C 177.307 177.307 175.528 1.779 RESID 60 (S): CA 61.259 61.259 59.646 1.613 RESID 60 (S): CB 61.960 61.960 63.223 -1.263 RESID 60 (S): H 8.614 8.614 7.898 0.716 RESID 61 (Q): N 121.656 121.656 122.225 -0.569 RESID 61 (Q): HA 4.107 4.107 4.285 -0.178 RESID 61 (Q): C 178.777 178.777 177.176 1.601 RESID 61 (Q): CA 58.743 58.743 57.804 0.939 RESID 61 (Q): CB 28.900 28.900 28.792 0.108 RESID 61 (Q): H 7.669 7.669 7.424 0.245 RESID 62 (L): N 118.689 118.689 120.777 -2.088 RESID 62 (L): HA 4.035 4.035 3.911 0.124 RESID 62 (L): C 178.363 178.363 179.019 -0.656 RESID 62 (L): CA 58.725 58.725 58.099 0.626 RESID 62 (L): CB 41.836 41.836 41.829 0.007 RESID 62 (L): H 7.736 7.736 8.468 -0.732 RESID 63 (Q): N 117.441 117.441 117.197 0.244 RESID 63 (Q): HA 4.078 4.078 4.048 0.030 RESID 63 (Q): C 179.312 179.312 178.259 1.053 RESID 63 (Q): CA 59.062 59.062 58.452 0.610 RESID 63 (Q): CB 27.819 27.819 28.535 -0.716 RESID 63 (Q): H 7.943 7.943 7.957 -0.014 RESID 64 (I): N 120.406 120.406 120.130 0.276 RESID 64 (I): HA 3.809 3.809 4.083 -0.274 RESID 64 (I): C 178.734 178.734 177.423 1.311 RESID 64 (I): CA 64.722 64.722 60.992 3.730 RESID 64 (I): CB 37.971 37.971 37.392 0.579 RESID 64 (I): H 7.544 7.544 7.860 -0.316 RESID 65 (L): N 120.247 120.247 121.560 -1.313 RESID 65 (L): HA 4.212 4.212 4.065 0.147 RESID 65 (L): C 179.685 179.685 179.436 0.249 RESID 65 (L): CA 58.004 58.004 58.360 -0.356 RESID 65 (L): CB 42.553 42.553 40.438 2.115 RESID 65 (L): H 8.361 8.361 7.863 0.498 RESID 66 (M): N 118.685 118.685 117.342 1.343 RESID 66 (M): HA 3.918 3.918 3.978 -0.060 RESID 66 (M): C 178.906 178.906 178.713 0.193 RESID 66 (M): CA 59.467 59.467 59.716 -0.249 RESID 66 (M): CB 33.519 33.519 32.260 1.259 RESID 66 (M): H 8.458 8.458 7.508 0.950 RESID 67 (M): N 118.685 118.685 118.315 0.370 RESID 67 (M): HA 4.098 4.098 3.987 0.111 RESID 67 (M): C 178.781 178.781 178.643 0.138 RESID 67 (M): CA 58.379 58.379 58.948 -0.569 RESID 67 (M): CB 32.031 32.031 32.224 -0.193 RESID 67 (M): H 7.559 7.559 7.762 -0.203 RESID 68 (E): N 122.128 122.128 119.492 2.636 RESID 68 (E): HA 3.990 3.990 3.989 0.001 RESID 68 (E): C 178.803 178.803 178.694 0.109 RESID 68 (E): CA 59.459 59.459 59.762 -0.303 RESID 68 (E): CB 30.706 30.706 29.327 1.379 RESID 68 (E): H 8.895 8.895 8.680 0.215 RESID 69 (S): N 114.769 114.769 115.415 -0.646 RESID 69 (S): HA 2.872 2.872 3.306 -0.434 RESID 69 (S): C 175.801 175.801 176.253 -0.452 RESID 69 (S): CA 62.000 62.000 61.258 0.742 RESID 69 (S): CB 62.282 62.282 62.474 -0.192 RESID 69 (S): H 8.161 8.161 8.234 -0.073 RESID 70 (R): N 120.552 120.552 120.728 -0.176 RESID 70 (R): HA 3.744 3.744 3.471 0.273 RESID 70 (R): C 177.654 177.654 178.269 -0.615 RESID 70 (R): CA 59.793 59.793 59.349 0.444 RESID 70 (R): CB 29.974 29.974 29.670 0.304 RESID 70 (R): H 6.945 6.945 7.990 -1.045 RESID 71 (S): N 113.064 113.064 115.033 -1.969 RESID 71 (S): HA 4.275 4.275 4.055 0.220 RESID 71 (S): C 177.491 177.491 176.239 1.252 RESID 71 (S): CA 61.571 61.571 62.075 -0.504 RESID 71 (S): CB 62.710 62.710 62.904 -0.194 RESID 71 (S): H 7.721 7.721 8.278 -0.557 RESID 72 (K): N 121.657 121.657 121.666 -0.009 RESID 72 (K): HA 4.170 4.170 3.977 0.193 RESID 72 (K): C 180.429 180.429 179.325 1.104 RESID 72 (K): CA 58.725 58.725 59.410 -0.685 RESID 72 (K): CB 32.131 32.131 32.459 -0.328 RESID 72 (K): H 8.414 8.414 7.790 0.624 RESID 73 (V): N 123.222 123.222 120.063 3.159 RESID 73 (V): HA 3.598 3.598 3.525 0.073 RESID 73 (V): C 176.929 176.929 177.170 -0.241 RESID 73 (V): CA 66.975 66.975 67.412 -0.437 RESID 73 (V): CB 31.704 31.704 31.904 -0.200 RESID 73 (V): H 8.421 8.421 8.456 -0.035 RESID 74 (D): N 120.101 120.101 120.215 -0.114 RESID 74 (D): HA 4.393 4.393 4.325 0.068 RESID 74 (D): C 180.001 180.001 178.166 1.835 RESID 74 (D): CA 57.324 57.324 58.270 -0.946 RESID 74 (D): CB 39.326 39.326 40.998 -1.672 RESID 74 (D): H 8.674 8.674 8.193 0.481 RESID 75 (E): N 121.349 121.349 119.831 1.518 RESID 75 (E): HA 4.113 4.113 4.010 0.103 RESID 75 (E): C 178.732 178.732 178.793 -0.061 RESID 75 (E): CA 59.083 59.083 59.281 -0.198 RESID 75 (E): CB 29.975 29.975 29.714 0.261 RESID 75 (E): H 8.475 8.475 8.430 0.045 RESID 76 (A): N 124.160 124.160 122.236 1.924 RESID 76 (A): HA 4.281 4.281 4.086 0.195 RESID 76 (A): C 179.906 179.906 179.674 0.232 RESID 76 (A): CA 55.530 55.530 55.272 0.258 RESID 76 (A): CB 17.424 17.424 18.602 -1.177 RESID 76 (A): H 7.944 7.944 7.916 0.028 RESID 77 (V): N 117.439 117.439 118.848 -1.409 RESID 77 (V): HA 3.644 3.644 3.639 0.005 RESID 77 (V): C 178.784 178.784 178.027 0.757 RESID 77 (V): CA 66.958 66.958 66.535 0.423 RESID 77 (V): CB 31.807 31.807 30.799 1.008 RESID 77 (V): H 8.204 8.204 7.922 0.282 RESID 78 (S): N 113.687 113.687 114.260 -0.573 RESID 78 (S): HA 4.266 4.266 4.128 0.138 RESID 78 (S): C 176.762 176.762 176.808 -0.046 RESID 78 (S): CA 61.241 61.241 61.471 -0.230 RESID 78 (S): CB 62.678 62.678 62.818 -0.140 RESID 78 (S): H 7.935 7.935 8.660 -0.725 RESID 79 (K): N 121.029 121.029 121.636 -0.607 RESID 79 (K): HA 4.070 4.070 4.032 0.038 RESID 79 (K): C 178.135 178.135 178.640 -0.505 RESID 79 (K): CA 58.723 58.723 58.797 -0.074 RESID 79 (K): CB 32.489 32.489 32.178 0.311 RESID 79 (K): H 7.989 7.989 7.748 0.241 RESID 80 (F): N 117.437 117.437 117.587 -0.150 RESID 80 (F): HA 4.490 4.490 4.467 0.023 RESID 80 (F): C 176.236 176.236 177.560 -1.324 RESID 80 (F): CA 59.444 59.444 60.426 -0.982 RESID 80 (F): CB 40.032 40.032 39.742 0.290 RESID 80 (F): H 7.838 7.838 7.784 0.054 RESID 81 (E): N 120.092 120.092 118.413 1.679 RESID 81 (E): HA 4.290 4.290 4.176 0.114 RESID 81 (E): C 175.715 175.715 176.795 -1.080 RESID 81 (E): CA 56.928 56.928 57.596 -0.668 RESID 81 (E): CB 29.997 29.997 29.401 0.596 RESID 81 (E): H 7.864 7.864 8.441 -0.577 N HA C CA CB H RESID 3 (S): -1.465 0.140 0.976 -1.093 -0.170 -0.201 RESID 4 (E): -0.666 0.003 1.493 0.177 -0.885 0.885 RESID 5 (R): 2.995 -0.158 -0.302 1.275 1.013 0.361 RESID 6 (D): -0.884 -0.020 0.548 0.642 0.037 0.083 RESID 7 (K): 0.884 -0.182 0.319 0.830 0.564 0.206 RESID 8 (A): -0.727 0.370 -0.557 0.128 0.908 -0.727 RESID 9 (R): 0.571 -0.240 -0.548 0.433 0.268 0.251 RESID 10 (K): -1.176 0.003 -0.397 0.456 0.524 0.246 RESID 11 (E): -0.911 -0.022 1.098 0.509 -0.052 -0.152 RESID 12 (V): 4.091 0.075 0.314 0.525 0.521 0.575 RESID 13 (E): -3.659 -0.082 0.925 0.079 0.613 0.139 RESID 14 (E): -2.193 0.018 0.104 -0.028 -0.358 0.411 RESID 15 (Y): 1.621 0.276 -0.249 0.439 -0.039 -0.217 RESID 16 (V): -2.547 -0.099 -0.824 0.970 0.300 -0.426 RESID 17 (K): -0.551 -0.046 0.721 0.182 0.667 -0.118 RESID 18 (K): 0.884 -0.006 0.511 -0.323 -0.211 -0.179 RESID 19 (I): 0.512 0.033 -5.922 -1.996 -1.208 -0.194 RESID 20 (V): 4.403 -0.062 -0.179 0.782 0.541 0.563 RESID 21 (G): -1.058 ----- 1.371 -0.015 ----- 0.441 RESID 22 (E): 0.921 0.064 0.384 -0.141 0.460 -0.122 RESID 23 (S): 3.503 -0.052 -0.097 1.444 -1.121 0.332 RESID 24 (Y): -1.810 0.047 0.646 1.047 0.038 0.593 RESID 25 (A): 1.534 0.058 1.881 0.408 0.134 -0.464 RESID 26 (K): -1.017 -0.015 0.435 0.729 -0.043 0.024 RESID 27 (S): -1.947 -0.117 0.078 -0.181 -0.773 -0.111 RESID 28 (T): -2.747 0.054 ----- -0.940 -0.272 -0.481 RESID 29 (K): ----- 0.407 ----- -1.991 0.539 ----- RESID 30 (K): ----- -0.050 ----- 1.495 ----- ----- RESID 31 (R): ----- -0.079 ----- 1.484 1.358 ----- RESID 32 (H): ----- 0.351 -0.669 -1.920 0.958 ----- RESID 33 (T): -3.860 -0.061 0.231 -1.003 -0.093 -0.052 RESID 34 (I): 1.630 0.222 -0.454 -0.742 0.116 -0.290 RESID 35 (T): 1.905 0.248 -1.008 -2.196 0.464 0.450 RESID 36 (V): -2.519 0.014 0.402 -0.521 0.877 0.131 RESID 37 (A): 0.040 0.180 1.023 0.152 -0.061 -0.107 RESID 38 (L): 2.747 0.032 -0.494 0.408 -1.199 0.385 RESID 39 (V): -0.414 -0.177 -0.030 1.017 0.960 -0.048 RESID 40 (N): 0.204 0.108 0.511 0.129 0.017 -0.187 RESID 41 (E): 1.850 -0.002 0.942 1.256 -0.909 0.523 RESID 42 (L): -0.857 0.177 0.272 -0.769 -0.709 0.375 RESID 43 (N): 1.731 0.157 0.802 0.128 0.114 -0.012 RESID 44 (N): 1.817 0.077 1.311 0.321 -1.197 0.241 RESID 45 (I): 3.363 0.261 -0.095 -0.122 1.346 -0.059 RESID 46 (K): -1.037 -0.163 -1.292 -0.278 -0.902 0.710 RESID 47 (N): -1.860 0.037 0.149 0.352 -0.058 -0.117 RESID 48 (E): 0.533 0.075 0.866 -0.279 -0.551 -0.196 RESID 49 (Y): -0.977 -0.385 0.143 3.325 -0.750 -0.037 RESID 50 (L): 0.899 0.389 1.317 0.230 -1.468 0.444 RESID 51 (N): 0.158 0.124 -0.065 -0.208 -0.681 -0.629 RESID 52 (K): -0.034 0.059 1.850 0.550 0.854 0.066 RESID 53 (I): 3.059 -0.197 0.473 1.023 -0.003 0.242 RESID 54 (V): -0.579 -0.146 -0.465 1.489 -0.016 -0.194 RESID 55 (E): -3.793 0.058 -0.992 -1.057 0.975 -0.475 RESID 56 (S): 1.964 0.188 -0.438 -0.544 1.272 0.063 RESID 57 (T): 1.123 0.667 0.216 -2.317 2.472 0.521 RESID 58 (S): -1.817 0.391 -0.666 0.759 1.270 -0.163 RESID 59 (E): -3.890 -0.085 1.119 0.264 -0.028 0.561 RESID 60 (S): 1.977 -0.360 1.779 1.613 -1.263 0.716 RESID 61 (Q): -0.569 -0.178 1.601 0.939 0.108 0.245 RESID 62 (L): -2.088 0.124 -0.656 0.626 0.007 -0.732 RESID 63 (Q): 0.244 0.030 1.053 0.610 -0.716 -0.014 RESID 64 (I): 0.276 -0.274 1.311 3.730 0.579 -0.316 RESID 65 (L): -1.313 0.147 0.249 -0.356 2.115 0.498 RESID 66 (M): 1.343 -0.060 0.193 -0.249 1.259 0.950 RESID 67 (M): 0.370 0.111 0.138 -0.569 -0.193 -0.203 RESID 68 (E): 2.636 0.001 0.109 -0.303 1.379 0.215 RESID 69 (S): -0.646 -0.434 -0.452 0.742 -0.192 -0.073 RESID 70 (R): -0.176 0.273 -0.615 0.444 0.304 -1.045 RESID 71 (S): -1.969 0.220 1.252 -0.504 -0.194 -0.557 RESID 72 (K): -0.009 0.193 1.104 -0.685 -0.328 0.624 RESID 73 (V): 3.159 0.073 -0.241 -0.437 -0.200 -0.035 RESID 74 (D): -0.114 0.068 1.835 -0.946 -1.672 0.481 RESID 75 (E): 1.518 0.103 -0.061 -0.198 0.261 0.045 RESID 76 (A): 1.924 0.195 0.232 0.258 -1.177 0.028 RESID 77 (V): -1.409 0.005 0.757 0.423 1.008 0.282 RESID 78 (S): -0.573 0.138 -0.046 -0.230 -0.140 -0.725 RESID 79 (K): -0.607 0.038 -0.505 -0.074 0.311 0.241 RESID 80 (F): -0.150 0.023 -1.324 -0.982 0.290 0.054 RESID 81 (E): 1.679 0.114 -1.080 -0.668 0.596 -0.577 DATA CS_STAT_INFO N RMS: 1.892 ppm Count: 76 Average Difference: -0.052 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 81 Average Difference: -0.052 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 76 Average Difference: -0.198 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 80 Average Difference: -0.129 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 78 Average Difference: -0.108 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 76 Average Difference: -0.047 +/- 0.408 ppm