For BMRB entry 19033: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 120.107 3.065 RESID 3 (R): HA 4.298 4.298 4.523 -0.225 RESID 3 (R): CA 54.177 54.177 54.965 -0.788 RESID 3 (R): CB 29.313 29.313 32.276 -2.963 RESID 3 (R): H 8.600 8.600 8.108 0.492 RESID 4 (R): N 122.811 122.811 123.900 -1.089 RESID 4 (R): HA 5.445 5.445 4.784 0.661 RESID 4 (R): CA 51.948 51.948 55.080 -3.132 RESID 4 (R): CB 30.814 30.814 34.808 -3.994 RESID 4 (R): H 8.458 8.458 8.376 0.082 RESID 5 (V): N 112.133 112.133 114.060 -1.927 RESID 5 (V): HA 5.084 5.084 5.055 0.029 RESID 5 (V): CA 55.894 55.894 59.244 -3.350 RESID 5 (V): CB 33.614 33.614 35.816 -2.202 RESID 5 (V): H 8.173 8.173 8.664 -0.491 RESID 6 (R): N 120.981 120.981 120.867 0.114 RESID 6 (R): HA 5.615 5.615 4.717 0.898 RESID 6 (R): CA 50.883 50.883 53.861 -2.978 RESID 6 (R): CB 32.664 32.664 34.375 -1.711 RESID 6 (R): H 9.102 9.102 8.647 0.455 RESID 7 (A): N 127.309 127.309 127.401 -0.092 RESID 7 (A): HA 4.825 4.825 4.654 0.171 RESID 7 (A): CA 50.010 50.010 51.995 -1.985 RESID 7 (A): CB 18.560 18.560 20.414 -1.854 RESID 7 (A): H 9.300 9.300 8.373 0.927 RESID 8 (I): N 119.944 119.944 114.865 5.079 RESID 8 (I): HA 4.293 4.293 4.467 -0.174 RESID 8 (I): CA 59.073 59.073 60.697 -1.623 RESID 8 (I): CB 36.125 36.125 38.419 -2.294 RESID 8 (I): H 9.095 9.095 8.716 0.379 RESID 9 (L): N 123.267 123.267 120.006 3.261 RESID 9 (L): HA 4.549 4.549 4.997 -0.448 RESID 9 (L): CA 49.936 49.936 52.007 -2.071 RESID 9 (L): CB 44.882 44.882 45.583 -0.701 RESID 9 (L): H 7.738 7.738 7.544 0.194 RESID 10 (P): HA 4.534 4.534 4.635 -0.101 RESID 10 (P): CA 59.146 59.146 62.297 -3.151 RESID 10 (P): CB 30.365 30.365 32.633 -2.268 RESID 11 (Y): N 117.178 117.178 119.055 -1.877 RESID 11 (Y): HA 4.070 4.070 4.400 -0.330 RESID 11 (Y): CA 56.303 56.303 57.317 -1.014 RESID 11 (Y): CB 39.864 39.864 40.889 -1.024 RESID 11 (Y): H 7.754 7.754 8.675 -0.921 RESID 12 (T): N 125.004 125.004 120.457 4.547 RESID 12 (T): HA 4.224 4.224 4.279 -0.055 RESID 12 (T): CA 57.833 57.833 61.163 -3.330 RESID 12 (T): CB 66.962 66.962 69.666 -2.704 RESID 12 (T): H 7.149 7.149 8.018 -0.869 RESID 13 (K): N 123.175 123.175 123.006 0.169 RESID 13 (K): HA 4.148 4.148 4.268 -0.120 RESID 13 (K): CA 52.749 52.749 55.239 -2.490 RESID 13 (K): CB 30.350 30.350 33.202 -2.852 RESID 13 (K): H 8.121 8.121 8.151 -0.030 RESID 14 (V): N 126.091 126.091 120.676 5.415 RESID 14 (V): HA 4.048 4.048 4.231 -0.183 RESID 14 (V): CA 58.059 58.059 60.521 -2.462 RESID 14 (V): CB 29.394 29.394 31.292 -1.898 RESID 14 (V): H 8.061 8.061 8.993 -0.932 RESID 15 (P): HA 4.120 4.120 4.523 -0.403 RESID 15 (P): CA 61.050 61.050 63.168 -2.118 RESID 15 (P): CB 29.695 29.695 32.221 -2.526 RESID 16 (D): N 115.188 115.188 118.197 -3.009 RESID 16 (D): HA 4.287 4.287 4.398 -0.111 RESID 16 (D): CA 53.189 53.189 55.208 -2.019 RESID 16 (D): CB 36.311 36.311 40.495 -4.184 RESID 16 (D): H 8.808 8.808 8.809 -0.001 RESID 17 (T): N 106.185 106.185 111.279 -5.094 RESID 17 (T): HA 4.704 4.704 4.534 0.170 RESID 17 (T): CA 58.069 58.069 60.964 -2.895 RESID 17 (T): CB 70.764 70.764 70.707 0.057 RESID 17 (T): H 7.264 7.264 7.599 -0.335 RESID 18 (D): N 117.426 117.426 119.024 -1.598 RESID 18 (D): HA 4.963 4.963 4.722 0.241 RESID 18 (D): CA 51.920 51.920 53.796 -1.876 RESID 18 (D): CB 38.059 38.059 40.349 -2.290 RESID 18 (D): H 8.855 8.855 8.587 0.268 RESID 19 (E): N 119.666 119.666 119.357 0.309 RESID 19 (E): HA 4.694 4.694 4.367 0.327 RESID 19 (E): CA 54.515 54.515 56.794 -2.279 RESID 19 (E): CB 29.535 29.535 31.123 -1.588 RESID 19 (E): H 7.603 7.603 7.287 0.316 RESID 20 (I): N 109.127 109.127 116.530 -7.403 RESID 20 (I): HA 4.853 4.853 4.610 0.243 RESID 20 (I): CA 56.257 56.257 59.479 -3.222 RESID 20 (I): CB 38.401 38.401 40.803 -2.401 RESID 20 (I): H 6.909 6.909 8.077 -1.168 RESID 21 (S): N 117.834 117.834 117.882 -0.048 RESID 21 (S): HA 4.796 4.796 4.877 -0.081 RESID 21 (S): CA 54.907 54.907 57.965 -3.058 RESID 21 (S): CB 61.426 61.426 65.338 -3.912 RESID 21 (S): H 8.738 8.738 8.331 0.407 RESID 22 (F): N 116.177 116.177 115.121 1.056 RESID 22 (F): HA 4.665 4.665 5.132 -0.467 RESID 22 (F): CA 53.807 53.807 56.999 -3.192 RESID 22 (F): CB 38.324 38.324 40.735 -2.411 RESID 22 (F): H 8.860 8.860 8.545 0.315 RESID 23 (L): N 121.283 121.283 119.871 1.412 RESID 23 (L): HA 4.611 4.611 4.819 -0.208 RESID 23 (L): CA 49.953 49.953 53.129 -3.176 RESID 23 (L): CB 41.634 41.634 45.728 -4.094 RESID 23 (L): H 8.681 8.681 8.776 -0.095 RESID 24 (K): N 119.660 119.660 121.439 -1.779 RESID 24 (K): HA 3.322 3.322 4.011 -0.689 RESID 24 (K): CA 56.428 56.428 58.439 -2.011 RESID 24 (K): CB 29.987 29.987 31.824 -1.837 RESID 24 (K): H 8.076 8.076 8.677 -0.601 RESID 25 (G): N 115.402 115.402 114.953 0.449 RESID 25 (G): CA 42.313 42.313 44.751 -2.438 RESID 25 (G): H 8.569 8.569 8.685 -0.116 RESID 26 (D): N 122.287 122.287 122.739 -0.452 RESID 26 (D): HA 4.307 4.307 4.722 -0.415 RESID 26 (D): CA 53.273 53.273 54.797 -1.524 RESID 26 (D): CB 37.932 37.932 41.897 -3.965 RESID 26 (D): H 7.847 7.847 7.825 0.022 RESID 27 (M): N 119.570 119.570 116.963 2.607 RESID 27 (M): HA 5.070 5.070 4.528 0.542 RESID 27 (M): CA 50.485 50.485 54.527 -4.042 RESID 27 (M): CB 32.786 32.786 37.239 -4.453 RESID 27 (M): H 8.117 8.117 8.295 -0.178 RESID 28 (F): N 116.911 116.911 117.459 -0.548 RESID 28 (F): HA 5.659 5.659 5.615 0.044 RESID 28 (F): CA 52.237 52.237 55.525 -3.288 RESID 28 (F): CB 39.127 39.127 43.260 -4.133 RESID 28 (F): H 8.909 8.909 8.812 0.097 RESID 29 (I): N 118.126 118.126 116.335 1.791 RESID 29 (I): HA 4.554 4.554 4.656 -0.102 RESID 29 (I): CA 56.548 56.548 59.468 -2.920 RESID 29 (I): CB 37.618 37.618 41.165 -3.547 RESID 29 (I): H 8.060 8.060 8.225 -0.165 RESID 30 (V): N 125.411 125.411 124.541 0.870 RESID 30 (V): HA 3.864 3.864 3.979 -0.115 RESID 30 (V): CA 59.874 59.874 63.794 -3.920 RESID 30 (V): CB 29.863 29.863 31.302 -1.439 RESID 30 (V): H 8.331 8.331 8.102 0.229 RESID 31 (H): N 127.208 127.208 126.692 0.516 RESID 31 (H): HA 4.698 4.698 4.883 -0.185 RESID 31 (H): CA 54.672 54.672 57.003 -2.331 RESID 31 (H): CB 28.040 28.040 33.368 -5.328 RESID 31 (H): H 9.289 9.289 9.138 0.151 RESID 32 (N): N 112.446 112.446 117.530 -5.084 RESID 32 (N): HA 4.950 4.950 4.948 0.002 RESID 32 (N): CA 50.672 50.672 52.901 -2.229 RESID 32 (N): CB 39.290 39.290 41.387 -2.097 RESID 32 (N): H 7.866 7.866 8.119 -0.253 RESID 33 (E): N 123.553 123.553 121.394 2.159 RESID 33 (E): HA 4.405 4.405 4.668 -0.263 RESID 33 (E): CA 54.104 54.104 56.015 -1.911 RESID 33 (E): CB 27.678 27.678 31.455 -3.777 RESID 33 (E): H 8.723 8.723 8.682 0.041 RESID 34 (L): N 125.739 125.739 124.375 1.364 RESID 34 (L): HA 4.650 4.650 4.715 -0.065 RESID 34 (L): CA 51.344 51.344 53.969 -2.625 RESID 34 (L): CB 39.813 39.813 44.719 -4.906 RESID 34 (L): H 8.488 8.488 8.294 0.194 RESID 35 (E): N 117.915 117.915 119.334 -1.419 RESID 35 (E): HA 4.289 4.289 4.558 -0.269 RESID 35 (E): CA 54.432 54.432 56.723 -2.291 RESID 35 (E): CB 27.756 27.756 30.250 -2.494 RESID 35 (E): H 8.174 8.174 8.612 -0.438 RESID 36 (D): N 116.640 116.640 119.974 -3.334 RESID 36 (D): HA 4.363 4.363 4.828 -0.465 RESID 36 (D): CA 52.392 52.392 53.822 -1.430 RESID 36 (D): CB 37.268 37.268 40.831 -3.562 RESID 36 (D): H 8.755 8.755 8.269 0.486 RESID 37 (G): N 104.775 104.775 106.713 -1.938 RESID 37 (G): CA 43.066 43.066 44.919 -1.853 RESID 37 (G): H 8.235 8.235 8.259 -0.024 RESID 38 (W): N 119.789 119.789 119.969 -0.180 RESID 38 (W): HA 4.952 4.952 5.363 -0.411 RESID 38 (W): CA 54.689 54.689 55.643 -0.954 RESID 38 (W): CB 28.348 28.348 32.424 -4.076 RESID 38 (W): H 7.331 7.331 7.818 -0.487 RESID 39 (M): N 118.460 118.460 117.331 1.129 RESID 39 (M): HA 4.941 4.941 4.944 -0.003 RESID 39 (M): CA 52.194 52.194 55.119 -2.925 RESID 39 (M): CB 35.101 35.101 37.535 -2.434 RESID 39 (M): H 9.330 9.330 8.925 0.405 RESID 40 (W): N 123.201 123.201 124.489 -1.288 RESID 40 (W): HA 5.068 5.068 5.124 -0.056 RESID 40 (W): CA 54.321 54.321 58.037 -3.716 RESID 40 (W): CB 27.857 27.857 31.850 -3.993 RESID 40 (W): H 8.777 8.777 8.546 0.231 RESID 41 (V): N 120.754 120.754 118.391 2.363 RESID 41 (V): HA 5.447 5.447 5.599 -0.152 RESID 41 (V): CA 56.711 56.711 59.053 -2.342 RESID 41 (V): CB 34.428 34.428 34.762 -0.334 RESID 41 (V): H 8.755 8.755 8.567 0.188 RESID 42 (T): N 112.967 112.967 114.664 -1.697 RESID 42 (T): HA 4.999 4.999 5.091 -0.092 RESID 42 (T): CA 59.763 59.763 61.257 -1.494 RESID 42 (T): CB 68.696 68.696 72.056 -3.361 RESID 42 (T): H 8.142 8.142 8.178 -0.036 RESID 43 (N): N 124.680 124.680 121.883 2.797 RESID 43 (N): HA 4.409 4.409 5.345 -0.936 RESID 43 (N): CA 50.340 50.340 51.163 -0.823 RESID 43 (N): CB 36.786 36.786 39.700 -2.914 RESID 43 (N): H 8.848 8.848 8.907 -0.059 RESID 44 (L): N 126.753 126.753 127.003 -0.250 RESID 44 (L): HA 4.049 4.049 4.180 -0.131 RESID 44 (L): CA 54.255 54.255 57.406 -3.151 RESID 44 (L): CB 38.647 38.647 41.263 -2.616 RESID 44 (L): H 8.841 8.841 8.485 0.356 RESID 45 (R): N 119.154 119.154 119.463 -0.309 RESID 45 (R): HA 4.155 4.155 4.120 0.035 RESID 45 (R): CA 56.319 56.319 58.651 -2.332 RESID 45 (R): CB 27.552 27.552 31.021 -3.469 RESID 45 (R): H 8.452 8.452 8.413 0.039 RESID 46 (T): N 105.128 105.128 109.741 -4.613 RESID 46 (T): HA 4.180 4.180 4.425 -0.245 RESID 46 (T): CA 58.368 58.368 62.580 -4.212 RESID 46 (T): CB 67.991 67.991 69.825 -1.834 RESID 46 (T): H 6.842 6.842 7.713 -0.871 RESID 47 (D): N 120.147 120.147 120.879 -0.732 RESID 47 (D): HA 4.273 4.273 4.343 -0.070 RESID 47 (D): CA 53.593 53.593 55.670 -2.078 RESID 47 (D): CB 37.748 37.748 40.689 -2.941 RESID 47 (D): H 8.650 8.650 8.008 0.642 RESID 48 (E): N 117.574 117.574 118.296 -0.722 RESID 48 (E): HA 4.294 4.294 4.349 -0.055 RESID 48 (E): CA 53.743 53.743 57.549 -3.806 RESID 48 (E): CB 29.503 29.503 31.528 -2.025 RESID 48 (E): H 7.454 7.454 7.687 -0.233 RESID 49 (Q): N 119.154 119.154 119.028 0.126 RESID 49 (Q): HA 5.649 5.649 4.803 0.846 RESID 49 (Q): CA 50.614 50.614 54.667 -4.053 RESID 49 (Q): CB 29.447 29.447 33.561 -4.114 RESID 49 (Q): H 8.314 8.314 8.527 -0.213 RESID 50 (G): N 108.506 108.506 107.179 1.327 RESID 50 (G): CA 42.255 42.255 44.156 -1.901 RESID 50 (G): H 7.795 7.795 7.458 0.337 RESID 51 (L): N 119.484 119.484 120.591 -1.107 RESID 51 (L): HA 5.378 5.378 5.224 0.154 RESID 51 (L): CA 51.274 51.274 53.557 -2.283 RESID 51 (L): CB 43.574 43.574 44.111 -0.537 RESID 51 (L): H 7.748 7.748 8.027 -0.279 RESID 52 (I): N 114.127 114.127 116.354 -2.227 RESID 52 (I): HA 4.645 4.645 4.739 -0.094 RESID 52 (I): CA 57.340 57.340 59.715 -2.375 RESID 52 (I): CB 39.906 39.906 41.080 -1.174 RESID 52 (I): H 8.802 8.802 8.558 0.244 RESID 53 (V): N 120.370 120.370 121.435 -1.065 RESID 53 (V): HA 4.018 4.018 3.984 0.034 RESID 53 (V): CA 56.467 56.467 59.587 -3.119 RESID 53 (V): CB 30.327 30.327 33.883 -3.556 RESID 53 (V): H 7.495 7.495 7.980 -0.485 RESID 54 (E): N 122.759 122.759 127.156 -4.397 RESID 54 (E): HA 3.590 3.590 4.040 -0.450 RESID 54 (E): CA 55.564 55.564 58.635 -3.071 RESID 54 (E): CB 26.426 26.426 29.246 -2.820 RESID 54 (E): H 8.104 8.104 8.636 -0.532 RESID 55 (D): N 114.708 114.708 120.156 -5.448 RESID 55 (D): HA 4.204 4.204 4.401 -0.197 RESID 55 (D): CA 53.286 53.286 56.370 -3.084 RESID 55 (D): CB 38.115 38.115 40.810 -2.695 RESID 55 (D): H 7.394 7.394 8.435 -1.041 RESID 56 (L): N 116.100 116.100 117.867 -1.767 RESID 56 (L): HA 4.398 4.398 4.714 -0.316 RESID 56 (L): CA 51.899 51.899 54.203 -2.304 RESID 56 (L): CB 39.564 39.564 43.147 -3.583 RESID 56 (L): H 7.121 7.121 7.417 -0.296 RESID 57 (V): N 109.850 109.850 114.410 -4.560 RESID 57 (V): HA 5.381 5.381 5.075 0.306 RESID 57 (V): CA 55.560 55.560 58.591 -3.031 RESID 57 (V): CB 33.744 33.744 35.686 -1.942 RESID 57 (V): H 7.438 7.438 7.344 0.094 RESID 58 (E): N 116.558 116.558 120.233 -3.675 RESID 58 (E): HA 4.835 4.835 4.729 0.106 RESID 58 (E): CA 50.156 50.156 54.192 -4.036 RESID 58 (E): CB 30.354 30.354 32.532 -2.179 RESID 58 (E): H 8.886 8.886 8.925 -0.039 RESID 59 (E): N 121.900 121.900 121.990 -0.090 RESID 59 (E): HA 4.229 4.229 4.287 -0.058 RESID 59 (E): CA 54.417 54.417 55.549 -1.132 RESID 59 (E): CB 27.517 27.517 27.602 -0.084 RESID 59 (E): H 8.659 8.659 8.915 -0.256 RESID 60 (V): N 122.505 122.505 120.255 2.250 RESID 60 (V): HA 4.087 4.087 3.866 0.221 RESID 60 (V): CA 59.466 59.466 62.976 -3.510 RESID 60 (V): CB 30.306 30.306 32.823 -2.517 RESID 60 (V): H 8.069 8.069 7.775 0.294 RESID 61 (G): N 112.799 112.799 111.931 0.868 RESID 61 (G): CA 42.709 42.709 44.550 -1.841 RESID 61 (G): H 8.383 8.383 8.653 -0.270 N HA C CA CB H RESID 4 (R): -1.089 0.661 ----- -3.132 -3.994 0.082 RESID 5 (V): -1.927 0.029 ----- -3.350 -2.202 -0.491 RESID 6 (R): 0.114 0.898 ----- -2.978 -1.711 0.455 RESID 7 (A): -0.092 0.171 ----- -1.985 -1.854 0.927 RESID 8 (I): 5.079 -0.174 ----- -1.623 -2.294 0.379 RESID 9 (L): 3.261 -0.448 ----- -2.071 -0.701 0.194 RESID 10 (P): ----- -0.101 ----- -3.151 -2.268 ----- RESID 11 (Y): -1.877 -0.330 ----- -1.014 -1.024 -0.921 RESID 12 (T): 4.547 -0.055 ----- -3.330 -2.704 -0.869 RESID 13 (K): 0.169 -0.120 ----- -2.490 -2.852 -0.030 RESID 14 (V): 5.415 -0.183 ----- -2.462 -1.898 -0.932 RESID 15 (P): ----- -0.403 ----- -2.118 -2.526 ----- RESID 16 (D): -3.009 -0.111 ----- -2.019 -4.184 -0.001 RESID 17 (T): -5.094 0.170 ----- -2.895 0.057 -0.335 RESID 18 (D): -1.598 0.241 ----- -1.876 -2.290 0.268 RESID 19 (E): 0.309 0.327 ----- -2.279 -1.588 0.316 RESID 20 (I): -7.403 0.243 ----- -3.222 -2.401 -1.168 RESID 21 (S): -0.048 -0.081 ----- -3.058 -3.912 0.407 RESID 22 (F): 1.056 -0.467 ----- -3.192 -2.411 0.315 RESID 23 (L): 1.412 -0.208 ----- -3.176 -4.094 -0.095 RESID 24 (K): -1.779 -0.689 ----- -2.011 -1.837 -0.601 RESID 25 (G): 0.449 ----- ----- -2.438 ----- -0.116 RESID 26 (D): -0.452 -0.415 ----- -1.524 -3.965 0.022 RESID 27 (M): 2.607 0.542 ----- -4.042 -4.453 -0.178 RESID 28 (F): -0.548 0.044 ----- -3.288 -4.133 0.097 RESID 29 (I): 1.791 -0.102 ----- -2.920 -3.547 -0.165 RESID 30 (V): 0.870 -0.115 ----- -3.920 -1.439 0.229 RESID 31 (H): 0.516 -0.185 ----- -2.331 -5.328 0.151 RESID 32 (N): -5.084 0.002 ----- -2.229 -2.097 -0.253 RESID 33 (E): 2.159 -0.263 ----- -1.911 -3.777 0.041 RESID 34 (L): 1.364 -0.065 ----- -2.625 -4.906 0.194 RESID 35 (E): -1.419 -0.269 ----- -2.291 -2.494 -0.438 RESID 36 (D): -3.334 -0.465 ----- -1.430 -3.562 0.486 RESID 37 (G): -1.938 ----- ----- -1.853 ----- -0.024 RESID 38 (W): -0.180 -0.411 ----- -0.954 -4.076 -0.487 RESID 39 (M): 1.129 -0.003 ----- -2.925 -2.434 0.405 RESID 40 (W): -1.288 -0.056 ----- -3.716 -3.993 0.231 RESID 41 (V): 2.363 -0.152 ----- -2.342 -0.334 0.188 RESID 42 (T): -1.697 -0.092 ----- -1.494 -3.361 -0.036 RESID 43 (N): 2.797 -0.936 ----- -0.823 -2.914 -0.059 RESID 44 (L): -0.250 -0.131 ----- -3.151 -2.616 0.356 RESID 45 (R): -0.309 0.035 ----- -2.332 -3.469 0.039 RESID 46 (T): -4.613 -0.245 ----- -4.212 -1.834 -0.871 RESID 47 (D): -0.732 -0.070 ----- -2.078 -2.941 0.642 RESID 48 (E): -0.722 -0.055 ----- -3.806 -2.025 -0.233 RESID 49 (Q): 0.126 0.846 ----- -4.053 -4.114 -0.213 RESID 50 (G): 1.327 ----- ----- -1.901 ----- 0.337 RESID 51 (L): -1.107 0.154 ----- -2.283 -0.537 -0.279 RESID 52 (I): -2.227 -0.094 ----- -2.375 -1.174 0.244 RESID 53 (V): -1.065 0.034 ----- -3.119 -3.556 -0.485 RESID 54 (E): -4.397 -0.450 ----- -3.071 -2.820 -0.532 RESID 55 (D): -5.448 -0.197 ----- -3.084 -2.695 -1.041 RESID 56 (L): -1.767 -0.316 ----- -2.304 -3.583 -0.296 RESID 57 (V): -4.560 0.306 ----- -3.031 -1.942 0.094 RESID 58 (E): -3.675 0.106 ----- -4.036 -2.179 -0.039 RESID 59 (E): -0.090 -0.058 ----- -1.132 -0.084 -0.256 RESID 60 (V): 2.250 0.221 ----- -3.510 -2.517 0.294 RESID 61 (G): 0.868 ----- ----- -1.841 ----- -0.270 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 57 Average Difference: 0.452 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 55 Average Difference: 0.068 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.691 ppm Count: 59 Average Difference: 2.552 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 2.925 ppm Count: 55 Average Difference: 2.665 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 57 Average Difference: 0.067 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 119.395 3.777 RESID 3 (R): HA 4.298 4.298 4.764 -0.466 RESID 3 (R): CA 54.177 54.177 54.743 -0.566 RESID 3 (R): CB 29.313 29.313 32.713 -3.400 RESID 3 (R): H 8.600 8.600 8.243 0.357 RESID 4 (R): N 122.811 122.811 119.234 3.577 RESID 4 (R): HA 5.445 5.445 4.932 0.513 RESID 4 (R): CA 51.948 51.948 55.563 -3.615 RESID 4 (R): CB 30.814 30.814 34.487 -3.673 RESID 4 (R): H 8.458 8.458 8.632 -0.174 RESID 5 (V): N 112.133 112.133 113.391 -1.258 RESID 5 (V): HA 5.084 5.084 4.878 0.206 RESID 5 (V): CA 55.894 55.894 59.761 -3.867 RESID 5 (V): CB 33.614 33.614 35.816 -2.202 RESID 5 (V): H 8.173 8.173 8.964 -0.791 RESID 6 (R): N 120.981 120.981 119.440 1.541 RESID 6 (R): HA 5.615 5.615 4.744 0.871 RESID 6 (R): CA 50.883 50.883 54.202 -3.319 RESID 6 (R): CB 32.664 32.664 34.657 -1.994 RESID 6 (R): H 9.102 9.102 8.440 0.662 RESID 7 (A): N 127.309 127.309 128.071 -0.762 RESID 7 (A): HA 4.825 4.825 4.744 0.081 RESID 7 (A): CA 50.010 50.010 51.752 -1.742 RESID 7 (A): CB 18.560 18.560 20.125 -1.565 RESID 7 (A): H 9.300 9.300 8.733 0.567 RESID 8 (I): N 119.944 119.944 118.174 1.770 RESID 8 (I): HA 4.293 4.293 4.469 -0.176 RESID 8 (I): CA 59.073 59.073 60.981 -1.908 RESID 8 (I): CB 36.125 36.125 38.536 -2.411 RESID 8 (I): H 9.095 9.095 8.797 0.298 RESID 9 (L): N 123.267 123.267 120.828 2.439 RESID 9 (L): HA 4.549 4.549 4.912 -0.363 RESID 9 (L): CA 49.936 49.936 52.183 -2.247 RESID 9 (L): CB 44.882 44.882 45.404 -0.522 RESID 9 (L): H 7.738 7.738 7.624 0.114 RESID 10 (P): HA 4.534 4.534 4.856 -0.322 RESID 10 (P): CA 59.146 59.146 62.341 -3.195 RESID 10 (P): CB 30.365 30.365 32.796 -2.431 RESID 11 (Y): N 117.178 117.178 118.720 -1.542 RESID 11 (Y): HA 4.070 4.070 4.568 -0.498 RESID 11 (Y): CA 56.303 56.303 57.480 -1.177 RESID 11 (Y): CB 39.864 39.864 41.730 -1.866 RESID 11 (Y): H 7.754 7.754 8.029 -0.275 RESID 12 (T): N 125.004 125.004 119.117 5.887 RESID 12 (T): HA 4.224 4.224 4.399 -0.175 RESID 12 (T): CA 57.833 57.833 61.406 -3.573 RESID 12 (T): CB 66.962 66.962 69.193 -2.231 RESID 12 (T): H 7.149 7.149 7.499 -0.350 RESID 13 (K): N 123.175 123.175 126.650 -3.475 RESID 13 (K): HA 4.148 4.148 4.473 -0.325 RESID 13 (K): CA 52.749 52.749 56.328 -3.579 RESID 13 (K): CB 30.350 30.350 32.889 -2.539 RESID 13 (K): H 8.121 8.121 8.271 -0.150 RESID 14 (V): N 126.091 126.091 121.926 4.165 RESID 14 (V): HA 4.048 4.048 4.080 -0.032 RESID 14 (V): CA 58.059 58.059 60.410 -2.351 RESID 14 (V): CB 29.394 29.394 32.584 -3.189 RESID 14 (V): H 8.061 8.061 8.349 -0.288 RESID 15 (P): HA 4.120 4.120 4.627 -0.507 RESID 15 (P): CA 61.050 61.050 62.433 -1.383 RESID 15 (P): CB 29.695 29.695 32.329 -2.634 RESID 16 (D): N 115.188 115.188 119.143 -3.955 RESID 16 (D): HA 4.287 4.287 4.362 -0.075 RESID 16 (D): CA 53.189 53.189 55.535 -2.346 RESID 16 (D): CB 36.311 36.311 39.218 -2.908 RESID 16 (D): H 8.808 8.808 8.915 -0.107 RESID 17 (T): N 106.185 106.185 107.725 -1.540 RESID 17 (T): HA 4.704 4.704 4.568 0.136 RESID 17 (T): CA 58.069 58.069 60.071 -2.002 RESID 17 (T): CB 70.764 70.764 71.500 -0.736 RESID 17 (T): H 7.264 7.264 7.626 -0.362 RESID 18 (D): N 117.426 117.426 120.063 -2.637 RESID 18 (D): HA 4.963 4.963 4.684 0.279 RESID 18 (D): CA 51.920 51.920 54.551 -2.631 RESID 18 (D): CB 38.059 38.059 40.946 -2.887 RESID 18 (D): H 8.855 8.855 8.546 0.309 RESID 19 (E): N 119.666 119.666 118.283 1.383 RESID 19 (E): HA 4.694 4.694 4.866 -0.172 RESID 19 (E): CA 54.515 54.515 56.077 -1.562 RESID 19 (E): CB 29.535 29.535 32.117 -2.583 RESID 19 (E): H 7.603 7.603 7.846 -0.243 RESID 20 (I): N 109.127 109.127 117.621 -8.494 RESID 20 (I): HA 4.853 4.853 4.564 0.289 RESID 20 (I): CA 56.257 56.257 60.066 -3.809 RESID 20 (I): CB 38.401 38.401 40.499 -2.099 RESID 20 (I): H 6.909 6.909 7.732 -0.823 RESID 21 (S): N 117.834 117.834 119.788 -1.954 RESID 21 (S): HA 4.796 4.796 4.594 0.202 RESID 21 (S): CA 54.907 54.907 58.325 -3.418 RESID 21 (S): CB 61.426 61.426 63.911 -2.485 RESID 21 (S): H 8.738 8.738 8.567 0.171 RESID 22 (F): N 116.177 116.177 116.292 -0.115 RESID 22 (F): HA 4.665 4.665 5.425 -0.760 RESID 22 (F): CA 53.807 53.807 56.649 -2.842 RESID 22 (F): CB 38.324 38.324 41.468 -3.144 RESID 22 (F): H 8.860 8.860 7.591 1.269 RESID 23 (L): N 121.283 121.283 121.122 0.161 RESID 23 (L): HA 4.611 4.611 4.807 -0.196 RESID 23 (L): CA 49.953 49.953 53.154 -3.201 RESID 23 (L): CB 41.634 41.634 44.898 -3.264 RESID 23 (L): H 8.681 8.681 9.552 -0.871 RESID 24 (K): N 119.660 119.660 120.507 -0.847 RESID 24 (K): HA 3.322 3.322 3.895 -0.573 RESID 24 (K): CA 56.428 56.428 58.415 -1.987 RESID 24 (K): CB 29.987 29.987 32.365 -2.378 RESID 24 (K): H 8.076 8.076 8.468 -0.392 RESID 25 (G): N 115.402 115.402 115.109 0.293 RESID 25 (G): CA 42.313 42.313 44.780 -2.467 RESID 25 (G): H 8.569 8.569 8.646 -0.077 RESID 26 (D): N 122.287 122.287 121.641 0.646 RESID 26 (D): HA 4.307 4.307 4.461 -0.154 RESID 26 (D): CA 53.273 53.273 55.618 -2.345 RESID 26 (D): CB 37.932 37.932 41.540 -3.608 RESID 26 (D): H 7.847 7.847 7.603 0.244 RESID 27 (M): N 119.570 119.570 118.156 1.414 RESID 27 (M): HA 5.070 5.070 4.322 0.748 RESID 27 (M): CA 50.485 50.485 54.572 -4.087 RESID 27 (M): CB 32.786 32.786 36.410 -3.624 RESID 27 (M): H 8.117 8.117 8.378 -0.261 RESID 28 (F): N 116.911 116.911 121.027 -4.116 RESID 28 (F): HA 5.659 5.659 5.619 0.040 RESID 28 (F): CA 52.237 52.237 55.288 -3.051 RESID 28 (F): CB 39.127 39.127 42.686 -3.559 RESID 28 (F): H 8.909 8.909 8.827 0.082 RESID 29 (I): N 118.126 118.126 118.021 0.105 RESID 29 (I): HA 4.554 4.554 4.627 -0.073 RESID 29 (I): CA 56.548 56.548 59.718 -3.170 RESID 29 (I): CB 37.618 37.618 40.088 -2.470 RESID 29 (I): H 8.060 8.060 8.413 -0.353 RESID 30 (V): N 125.411 125.411 125.505 -0.094 RESID 30 (V): HA 3.864 3.864 3.939 -0.075 RESID 30 (V): CA 59.874 59.874 63.844 -3.970 RESID 30 (V): CB 29.863 29.863 30.953 -1.090 RESID 30 (V): H 8.331 8.331 8.508 -0.177 RESID 31 (H): N 127.208 127.208 128.426 -1.218 RESID 31 (H): HA 4.698 4.698 4.846 -0.148 RESID 31 (H): CA 54.672 54.672 57.625 -2.953 RESID 31 (H): CB 28.040 28.040 32.995 -4.955 RESID 31 (H): H 9.289 9.289 9.132 0.157 RESID 32 (N): N 112.446 112.446 116.528 -4.082 RESID 32 (N): HA 4.950 4.950 4.972 -0.022 RESID 32 (N): CA 50.672 50.672 52.466 -1.794 RESID 32 (N): CB 39.290 39.290 41.812 -2.522 RESID 32 (N): H 7.866 7.866 8.189 -0.323 RESID 33 (E): N 123.553 123.553 121.522 2.031 RESID 33 (E): HA 4.405 4.405 4.728 -0.323 RESID 33 (E): CA 54.104 54.104 55.806 -1.702 RESID 33 (E): CB 27.678 27.678 31.646 -3.968 RESID 33 (E): H 8.723 8.723 8.616 0.107 RESID 34 (L): N 125.739 125.739 124.843 0.896 RESID 34 (L): HA 4.650 4.650 4.791 -0.141 RESID 34 (L): CA 51.344 51.344 53.815 -2.471 RESID 34 (L): CB 39.813 39.813 44.420 -4.607 RESID 34 (L): H 8.488 8.488 8.637 -0.149 RESID 35 (E): N 117.915 117.915 121.644 -3.729 RESID 35 (E): HA 4.289 4.289 4.364 -0.075 RESID 35 (E): CA 54.432 54.432 57.650 -3.217 RESID 35 (E): CB 27.756 27.756 29.526 -1.770 RESID 35 (E): H 8.174 8.174 8.881 -0.707 RESID 36 (D): N 116.640 116.640 116.440 0.200 RESID 36 (D): HA 4.363 4.363 4.755 -0.392 RESID 36 (D): CA 52.392 52.392 53.439 -1.047 RESID 36 (D): CB 37.268 37.268 40.395 -3.127 RESID 36 (D): H 8.755 8.755 7.881 0.874 RESID 37 (G): N 104.775 104.775 107.220 -2.445 RESID 37 (G): CA 43.066 43.066 45.064 -1.998 RESID 37 (G): H 8.235 8.235 7.934 0.301 RESID 38 (W): N 119.789 119.789 120.458 -0.669 RESID 38 (W): HA 4.952 4.952 5.319 -0.367 RESID 38 (W): CA 54.689 54.689 55.801 -1.112 RESID 38 (W): CB 28.348 28.348 32.902 -4.554 RESID 38 (W): H 7.331 7.331 7.451 -0.120 RESID 39 (M): N 118.460 118.460 118.657 -0.197 RESID 39 (M): HA 4.941 4.941 5.188 -0.247 RESID 39 (M): CA 52.194 52.194 54.917 -2.723 RESID 39 (M): CB 35.101 35.101 37.237 -2.136 RESID 39 (M): H 9.330 9.330 9.297 0.033 RESID 40 (W): N 123.201 123.201 126.467 -3.266 RESID 40 (W): HA 5.068 5.068 4.994 0.074 RESID 40 (W): CA 54.321 54.321 58.106 -3.785 RESID 40 (W): CB 27.857 27.857 31.028 -3.171 RESID 40 (W): H 8.777 8.777 8.982 -0.205 RESID 41 (V): N 120.754 120.754 120.024 0.730 RESID 41 (V): HA 5.447 5.447 5.506 -0.059 RESID 41 (V): CA 56.711 56.711 59.012 -2.301 RESID 41 (V): CB 34.428 34.428 35.378 -0.950 RESID 41 (V): H 8.755 8.755 8.647 0.108 RESID 42 (T): N 112.967 112.967 116.237 -3.270 RESID 42 (T): HA 4.999 4.999 4.941 0.057 RESID 42 (T): CA 59.763 59.763 61.918 -2.155 RESID 42 (T): CB 68.696 68.696 70.349 -1.653 RESID 42 (T): H 8.142 8.142 8.167 -0.025 RESID 43 (N): N 124.680 124.680 123.544 1.136 RESID 43 (N): HA 4.409 4.409 5.135 -0.726 RESID 43 (N): CA 50.340 50.340 51.683 -1.343 RESID 43 (N): CB 36.786 36.786 39.383 -2.597 RESID 43 (N): H 8.848 8.848 9.091 -0.243 RESID 44 (L): N 126.753 126.753 126.548 0.205 RESID 44 (L): HA 4.049 4.049 4.191 -0.142 RESID 44 (L): CA 54.255 54.255 56.513 -2.258 RESID 44 (L): CB 38.647 38.647 41.400 -2.753 RESID 44 (L): H 8.841 8.841 8.056 0.785 RESID 45 (R): N 119.154 119.154 119.048 0.106 RESID 45 (R): HA 4.155 4.155 4.104 0.051 RESID 45 (R): CA 56.319 56.319 58.579 -2.260 RESID 45 (R): CB 27.552 27.552 31.036 -3.484 RESID 45 (R): H 8.452 8.452 8.230 0.222 RESID 46 (T): N 105.128 105.128 106.332 -1.204 RESID 46 (T): HA 4.180 4.180 4.571 -0.391 RESID 46 (T): CA 58.368 58.368 61.679 -3.311 RESID 46 (T): CB 67.991 67.991 71.379 -3.388 RESID 46 (T): H 6.842 6.842 7.634 -0.792 RESID 47 (D): N 120.147 120.147 119.993 0.154 RESID 47 (D): HA 4.273 4.273 4.395 -0.122 RESID 47 (D): CA 53.593 53.593 55.657 -2.064 RESID 47 (D): CB 37.748 37.748 40.245 -2.497 RESID 47 (D): H 8.650 8.650 8.300 0.350 RESID 48 (E): N 117.574 117.574 118.631 -1.057 RESID 48 (E): HA 4.294 4.294 4.188 0.106 RESID 48 (E): CA 53.743 53.743 57.595 -3.852 RESID 48 (E): CB 29.503 29.503 30.640 -1.137 RESID 48 (E): H 7.454 7.454 7.865 -0.411 RESID 49 (Q): N 119.154 119.154 120.134 -0.980 RESID 49 (Q): HA 5.649 5.649 5.187 0.462 RESID 49 (Q): CA 50.614 50.614 54.727 -4.113 RESID 49 (Q): CB 29.447 29.447 33.485 -4.038 RESID 49 (Q): H 8.314 8.314 8.492 -0.178 RESID 50 (G): N 108.506 108.506 107.403 1.103 RESID 50 (G): CA 42.255 42.255 44.615 -2.360 RESID 50 (G): H 7.795 7.795 8.299 -0.504 RESID 51 (L): N 119.484 119.484 120.801 -1.317 RESID 51 (L): HA 5.378 5.378 5.000 0.378 RESID 51 (L): CA 51.274 51.274 54.984 -3.710 RESID 51 (L): CB 43.574 43.574 42.796 0.778 RESID 51 (L): H 7.748 7.748 7.915 -0.167 RESID 52 (I): N 114.127 114.127 115.850 -1.723 RESID 52 (I): HA 4.645 4.645 4.652 -0.007 RESID 52 (I): CA 57.340 57.340 59.832 -2.492 RESID 52 (I): CB 39.906 39.906 41.252 -1.347 RESID 52 (I): H 8.802 8.802 8.804 -0.002 RESID 53 (V): N 120.370 120.370 120.687 -0.317 RESID 53 (V): HA 4.018 4.018 4.136 -0.118 RESID 53 (V): CA 56.467 56.467 59.605 -3.139 RESID 53 (V): CB 30.327 30.327 34.136 -3.809 RESID 53 (V): H 7.495 7.495 7.841 -0.346 RESID 54 (E): N 122.759 122.759 127.047 -4.288 RESID 54 (E): HA 3.590 3.590 3.969 -0.379 RESID 54 (E): CA 55.564 55.564 58.812 -3.248 RESID 54 (E): CB 26.426 26.426 29.249 -2.823 RESID 54 (E): H 8.104 8.104 8.563 -0.459 RESID 55 (D): N 114.708 114.708 120.752 -6.044 RESID 55 (D): HA 4.204 4.204 4.364 -0.160 RESID 55 (D): CA 53.286 53.286 56.449 -3.163 RESID 55 (D): CB 38.115 38.115 40.803 -2.688 RESID 55 (D): H 7.394 7.394 8.348 -0.954 RESID 56 (L): N 116.100 116.100 117.640 -1.540 RESID 56 (L): HA 4.398 4.398 4.696 -0.298 RESID 56 (L): CA 51.899 51.899 54.104 -2.205 RESID 56 (L): CB 39.564 39.564 43.100 -3.537 RESID 56 (L): H 7.121 7.121 7.326 -0.205 RESID 57 (V): N 109.850 109.850 114.186 -4.336 RESID 57 (V): HA 5.381 5.381 5.131 0.250 RESID 57 (V): CA 55.560 55.560 58.550 -2.990 RESID 57 (V): CB 33.744 33.744 35.327 -1.583 RESID 57 (V): H 7.438 7.438 7.259 0.179 RESID 58 (E): N 116.558 116.558 120.767 -4.209 RESID 58 (E): HA 4.835 4.835 4.638 0.197 RESID 58 (E): CA 50.156 50.156 54.127 -3.970 RESID 58 (E): CB 30.354 30.354 32.808 -2.454 RESID 58 (E): H 8.886 8.886 8.929 -0.043 RESID 59 (E): N 121.900 121.900 123.671 -1.771 RESID 59 (E): HA 4.229 4.229 4.244 -0.015 RESID 59 (E): CA 54.417 54.417 56.684 -2.268 RESID 59 (E): CB 27.517 27.517 29.124 -1.607 RESID 59 (E): H 8.659 8.659 8.710 -0.051 RESID 60 (V): N 122.505 122.505 125.811 -3.306 RESID 60 (V): HA 4.087 4.087 4.050 0.037 RESID 60 (V): CA 59.466 59.466 62.190 -2.724 RESID 60 (V): CB 30.306 30.306 32.450 -2.144 RESID 60 (V): H 8.069 8.069 7.813 0.256 RESID 61 (G): N 112.799 112.799 115.491 -2.692 RESID 61 (G): CA 42.709 42.709 45.005 -2.296 RESID 61 (G): H 8.383 8.383 8.432 -0.049 N HA C CA CB H RESID 4 (R): 3.577 0.513 ----- -3.615 -3.673 -0.174 RESID 5 (V): -1.258 0.206 ----- -3.867 -2.202 -0.791 RESID 6 (R): 1.541 0.871 ----- -3.319 -1.994 0.662 RESID 7 (A): -0.762 0.081 ----- -1.742 -1.565 0.567 RESID 8 (I): 1.770 -0.176 ----- -1.908 -2.411 0.298 RESID 9 (L): 2.439 -0.363 ----- -2.247 -0.522 0.114 RESID 10 (P): ----- -0.322 ----- -3.195 -2.431 ----- RESID 11 (Y): -1.542 -0.498 ----- -1.177 -1.866 -0.275 RESID 12 (T): 5.887 -0.175 ----- -3.573 -2.231 -0.350 RESID 13 (K): -3.475 -0.325 ----- -3.579 -2.539 -0.150 RESID 14 (V): 4.165 -0.032 ----- -2.351 -3.189 -0.288 RESID 15 (P): ----- -0.507 ----- -1.383 -2.634 ----- RESID 16 (D): -3.955 -0.075 ----- -2.346 -2.908 -0.107 RESID 17 (T): -1.540 0.136 ----- -2.002 -0.736 -0.362 RESID 18 (D): -2.637 0.279 ----- -2.631 -2.887 0.309 RESID 19 (E): 1.383 -0.172 ----- -1.562 -2.583 -0.243 RESID 20 (I): -8.494 0.289 ----- -3.809 -2.099 -0.823 RESID 21 (S): -1.954 0.202 ----- -3.418 -2.485 0.171 RESID 22 (F): -0.115 -0.760 ----- -2.842 -3.144 1.269 RESID 23 (L): 0.161 -0.196 ----- -3.201 -3.264 -0.871 RESID 24 (K): -0.847 -0.573 ----- -1.987 -2.378 -0.392 RESID 25 (G): 0.293 ----- ----- -2.467 ----- -0.077 RESID 26 (D): 0.646 -0.154 ----- -2.345 -3.608 0.244 RESID 27 (M): 1.414 0.748 ----- -4.087 -3.624 -0.261 RESID 28 (F): -4.116 0.040 ----- -3.051 -3.559 0.082 RESID 29 (I): 0.105 -0.073 ----- -3.170 -2.470 -0.353 RESID 30 (V): -0.094 -0.075 ----- -3.970 -1.090 -0.177 RESID 31 (H): -1.218 -0.148 ----- -2.953 -4.955 0.157 RESID 32 (N): -4.082 -0.022 ----- -1.794 -2.522 -0.323 RESID 33 (E): 2.031 -0.323 ----- -1.702 -3.968 0.107 RESID 34 (L): 0.896 -0.141 ----- -2.471 -4.607 -0.149 RESID 35 (E): -3.729 -0.075 ----- -3.217 -1.770 -0.707 RESID 36 (D): 0.200 -0.392 ----- -1.047 -3.127 0.874 RESID 37 (G): -2.445 ----- ----- -1.998 ----- 0.301 RESID 38 (W): -0.669 -0.367 ----- -1.112 -4.554 -0.120 RESID 39 (M): -0.197 -0.247 ----- -2.723 -2.136 0.033 RESID 40 (W): -3.266 0.074 ----- -3.785 -3.171 -0.205 RESID 41 (V): 0.730 -0.059 ----- -2.301 -0.950 0.108 RESID 42 (T): -3.270 0.057 ----- -2.155 -1.653 -0.025 RESID 43 (N): 1.136 -0.726 ----- -1.343 -2.597 -0.243 RESID 44 (L): 0.205 -0.142 ----- -2.258 -2.753 0.785 RESID 45 (R): 0.106 0.051 ----- -2.260 -3.484 0.222 RESID 46 (T): -1.204 -0.391 ----- -3.311 -3.388 -0.792 RESID 47 (D): 0.154 -0.122 ----- -2.064 -2.497 0.350 RESID 48 (E): -1.057 0.106 ----- -3.852 -1.137 -0.411 RESID 49 (Q): -0.980 0.462 ----- -4.113 -4.038 -0.178 RESID 50 (G): 1.103 ----- ----- -2.360 ----- -0.504 RESID 51 (L): -1.317 0.378 ----- -3.710 0.778 -0.167 RESID 52 (I): -1.723 -0.007 ----- -2.492 -1.347 -0.002 RESID 53 (V): -0.317 -0.118 ----- -3.139 -3.809 -0.346 RESID 54 (E): -4.288 -0.379 ----- -3.248 -2.823 -0.459 RESID 55 (D): -6.044 -0.160 ----- -3.163 -2.688 -0.954 RESID 56 (L): -1.540 -0.298 ----- -2.205 -3.537 -0.205 RESID 57 (V): -4.336 0.250 ----- -2.990 -1.583 0.179 RESID 58 (E): -4.209 0.197 ----- -3.970 -2.454 -0.043 RESID 59 (E): -1.771 -0.015 ----- -2.268 -1.607 -0.051 RESID 60 (V): -3.306 0.037 ----- -2.724 -2.144 0.256 RESID 61 (G): -2.692 ----- ----- -2.296 ----- -0.049 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 57 Average Difference: 0.890 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 55 Average Difference: 0.075 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.786 ppm Count: 59 Average Difference: 2.651 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 2.793 ppm Count: 55 Average Difference: 2.582 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 57 Average Difference: 0.073 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 122.162 1.010 RESID 3 (R): HA 4.298 4.298 4.504 -0.206 RESID 3 (R): CA 54.177 54.177 54.894 -0.717 RESID 3 (R): CB 29.313 29.313 31.450 -2.137 RESID 3 (R): H 8.600 8.600 7.749 0.851 RESID 4 (R): N 122.811 122.811 124.630 -1.819 RESID 4 (R): HA 5.445 5.445 5.208 0.237 RESID 4 (R): CA 51.948 51.948 55.042 -3.094 RESID 4 (R): CB 30.814 30.814 34.185 -3.371 RESID 4 (R): H 8.458 8.458 8.771 -0.313 RESID 5 (V): N 112.133 112.133 114.531 -2.398 RESID 5 (V): HA 5.084 5.084 5.149 -0.065 RESID 5 (V): CA 55.894 55.894 59.188 -3.294 RESID 5 (V): CB 33.614 33.614 36.122 -2.508 RESID 5 (V): H 8.173 8.173 8.647 -0.474 RESID 6 (R): N 120.981 120.981 121.630 -0.649 RESID 6 (R): HA 5.615 5.615 4.898 0.717 RESID 6 (R): CA 50.883 50.883 54.439 -3.556 RESID 6 (R): CB 32.664 32.664 34.247 -1.583 RESID 6 (R): H 9.102 9.102 8.568 0.534 RESID 7 (A): N 127.309 127.309 129.855 -2.546 RESID 7 (A): HA 4.825 4.825 5.026 -0.201 RESID 7 (A): CA 50.010 50.010 51.508 -1.498 RESID 7 (A): CB 18.560 18.560 20.379 -1.819 RESID 7 (A): H 9.300 9.300 8.842 0.458 RESID 8 (I): N 119.944 119.944 118.131 1.813 RESID 8 (I): HA 4.293 4.293 4.672 -0.379 RESID 8 (I): CA 59.073 59.073 60.804 -1.731 RESID 8 (I): CB 36.125 36.125 38.139 -2.014 RESID 8 (I): H 9.095 9.095 8.687 0.408 RESID 9 (L): N 123.267 123.267 120.971 2.296 RESID 9 (L): HA 4.549 4.549 4.965 -0.416 RESID 9 (L): CA 49.936 49.936 51.990 -2.054 RESID 9 (L): CB 44.882 44.882 45.292 -0.410 RESID 9 (L): H 7.738 7.738 7.696 0.042 RESID 10 (P): HA 4.534 4.534 4.772 -0.238 RESID 10 (P): CA 59.146 59.146 62.276 -3.131 RESID 10 (P): CB 30.365 30.365 32.686 -2.321 RESID 11 (Y): N 117.178 117.178 118.403 -1.225 RESID 11 (Y): HA 4.070 4.070 4.615 -0.545 RESID 11 (Y): CA 56.303 56.303 57.429 -1.126 RESID 11 (Y): CB 39.864 39.864 42.108 -2.244 RESID 11 (Y): H 7.754 7.754 7.865 -0.111 RESID 12 (T): N 125.004 125.004 119.364 5.640 RESID 12 (T): HA 4.224 4.224 4.514 -0.290 RESID 12 (T): CA 57.833 57.833 61.112 -3.279 RESID 12 (T): CB 66.962 66.962 69.216 -2.254 RESID 12 (T): H 7.149 7.149 7.485 -0.336 RESID 13 (K): N 123.175 123.175 125.949 -2.774 RESID 13 (K): HA 4.148 4.148 4.652 -0.504 RESID 13 (K): CA 52.749 52.749 56.120 -3.372 RESID 13 (K): CB 30.350 30.350 33.404 -3.054 RESID 13 (K): H 8.121 8.121 8.482 -0.361 RESID 14 (V): N 126.091 126.091 121.926 4.165 RESID 14 (V): HA 4.048 4.048 4.331 -0.283 RESID 14 (V): CA 58.059 58.059 59.989 -1.930 RESID 14 (V): CB 29.394 29.394 31.252 -1.858 RESID 14 (V): H 8.061 8.061 9.025 -0.964 RESID 15 (P): HA 4.120 4.120 4.475 -0.355 RESID 15 (P): CA 61.050 61.050 63.602 -2.552 RESID 15 (P): CB 29.695 29.695 32.126 -2.431 RESID 16 (D): N 115.188 115.188 117.818 -2.630 RESID 16 (D): HA 4.287 4.287 4.411 -0.124 RESID 16 (D): CA 53.189 53.189 55.070 -1.881 RESID 16 (D): CB 36.311 36.311 40.465 -4.154 RESID 16 (D): H 8.808 8.808 8.751 0.057 RESID 17 (T): N 106.185 106.185 110.055 -3.870 RESID 17 (T): HA 4.704 4.704 4.559 0.145 RESID 17 (T): CA 58.069 58.069 60.701 -2.632 RESID 17 (T): CB 70.764 70.764 71.123 -0.359 RESID 17 (T): H 7.264 7.264 7.518 -0.254 RESID 18 (D): N 117.426 117.426 119.514 -2.088 RESID 18 (D): HA 4.963 4.963 4.619 0.344 RESID 18 (D): CA 51.920 51.920 54.150 -2.230 RESID 18 (D): CB 38.059 38.059 40.286 -2.227 RESID 18 (D): H 8.855 8.855 8.647 0.208 RESID 19 (E): N 119.666 119.666 119.051 0.615 RESID 19 (E): HA 4.694 4.694 4.354 0.340 RESID 19 (E): CA 54.515 54.515 56.866 -2.351 RESID 19 (E): CB 29.535 29.535 30.919 -1.384 RESID 19 (E): H 7.603 7.603 7.295 0.308 RESID 20 (I): N 109.127 109.127 116.322 -7.195 RESID 20 (I): HA 4.853 4.853 4.561 0.292 RESID 20 (I): CA 56.257 56.257 59.563 -3.306 RESID 20 (I): CB 38.401 38.401 41.097 -2.696 RESID 20 (I): H 6.909 6.909 7.780 -0.871 RESID 21 (S): N 117.834 117.834 120.286 -2.452 RESID 21 (S): HA 4.796 4.796 4.581 0.215 RESID 21 (S): CA 54.907 54.907 58.723 -3.816 RESID 21 (S): CB 61.426 61.426 63.601 -2.175 RESID 21 (S): H 8.738 8.738 8.187 0.551 RESID 22 (F): N 116.177 116.177 119.368 -3.191 RESID 22 (F): HA 4.665 4.665 5.052 -0.387 RESID 22 (F): CA 53.807 53.807 56.090 -2.283 RESID 22 (F): CB 38.324 38.324 41.217 -2.893 RESID 22 (F): H 8.860 8.860 7.608 1.252 RESID 23 (L): N 121.283 121.283 120.395 0.888 RESID 23 (L): HA 4.611 4.611 4.856 -0.245 RESID 23 (L): CA 49.953 49.953 52.975 -3.022 RESID 23 (L): CB 41.634 41.634 45.284 -3.650 RESID 23 (L): H 8.681 8.681 9.738 -1.057 RESID 24 (K): N 119.660 119.660 121.090 -1.430 RESID 24 (K): HA 3.322 3.322 3.964 -0.642 RESID 24 (K): CA 56.428 56.428 58.346 -1.919 RESID 24 (K): CB 29.987 29.987 32.314 -2.327 RESID 24 (K): H 8.076 8.076 8.502 -0.426 RESID 25 (G): N 115.402 115.402 115.560 -0.158 RESID 25 (G): CA 42.313 42.313 44.722 -2.409 RESID 25 (G): H 8.569 8.569 9.025 -0.456 RESID 26 (D): N 122.287 122.287 121.579 0.708 RESID 26 (D): HA 4.307 4.307 4.525 -0.218 RESID 26 (D): CA 53.273 53.273 55.364 -2.091 RESID 26 (D): CB 37.932 37.932 41.913 -3.981 RESID 26 (D): H 7.847 7.847 7.819 0.028 RESID 27 (M): N 119.570 119.570 117.252 2.318 RESID 27 (M): HA 5.070 5.070 4.526 0.544 RESID 27 (M): CA 50.485 50.485 54.623 -4.138 RESID 27 (M): CB 32.786 32.786 36.955 -4.169 RESID 27 (M): H 8.117 8.117 7.492 0.625 RESID 28 (F): N 116.911 116.911 118.973 -2.062 RESID 28 (F): HA 5.659 5.659 5.570 0.089 RESID 28 (F): CA 52.237 52.237 55.834 -3.597 RESID 28 (F): CB 39.127 39.127 43.305 -4.178 RESID 28 (F): H 8.909 8.909 8.921 -0.012 RESID 29 (I): N 118.126 118.126 117.875 0.251 RESID 29 (I): HA 4.554 4.554 4.647 -0.093 RESID 29 (I): CA 56.548 56.548 59.802 -3.254 RESID 29 (I): CB 37.618 37.618 39.801 -2.183 RESID 29 (I): H 8.060 8.060 8.383 -0.323 RESID 30 (V): N 125.411 125.411 125.331 0.080 RESID 30 (V): HA 3.864 3.864 3.864 -0.000 RESID 30 (V): CA 59.874 59.874 64.036 -4.162 RESID 30 (V): CB 29.863 29.863 30.924 -1.061 RESID 30 (V): H 8.331 8.331 8.373 -0.042 RESID 31 (H): N 127.208 127.208 127.320 -0.112 RESID 31 (H): HA 4.698 4.698 4.878 -0.180 RESID 31 (H): CA 54.672 54.672 57.122 -2.450 RESID 31 (H): CB 28.040 28.040 33.125 -5.085 RESID 31 (H): H 9.289 9.289 9.113 0.176 RESID 32 (N): N 112.446 112.446 117.165 -4.719 RESID 32 (N): HA 4.950 4.950 4.978 -0.028 RESID 32 (N): CA 50.672 50.672 53.137 -2.465 RESID 32 (N): CB 39.290 39.290 41.846 -2.556 RESID 32 (N): H 7.866 7.866 8.081 -0.215 RESID 33 (E): N 123.553 123.553 121.550 2.003 RESID 33 (E): HA 4.405 4.405 4.682 -0.277 RESID 33 (E): CA 54.104 54.104 55.956 -1.852 RESID 33 (E): CB 27.678 27.678 30.887 -3.208 RESID 33 (E): H 8.723 8.723 8.710 0.013 RESID 34 (L): N 125.739 125.739 125.727 0.012 RESID 34 (L): HA 4.650 4.650 4.662 -0.012 RESID 34 (L): CA 51.344 51.344 54.008 -2.664 RESID 34 (L): CB 39.813 39.813 43.327 -3.514 RESID 34 (L): H 8.488 8.488 8.425 0.063 RESID 35 (E): N 117.915 117.915 119.569 -1.654 RESID 35 (E): HA 4.289 4.289 4.560 -0.271 RESID 35 (E): CA 54.432 54.432 56.490 -2.058 RESID 35 (E): CB 27.756 27.756 30.205 -2.449 RESID 35 (E): H 8.174 8.174 8.658 -0.484 RESID 36 (D): N 116.640 116.640 121.047 -4.407 RESID 36 (D): HA 4.363 4.363 4.799 -0.436 RESID 36 (D): CA 52.392 52.392 54.275 -1.883 RESID 36 (D): CB 37.268 37.268 40.763 -3.495 RESID 36 (D): H 8.755 8.755 8.290 0.465 RESID 37 (G): N 104.775 104.775 107.832 -3.057 RESID 37 (G): CA 43.066 43.066 45.438 -2.372 RESID 37 (G): H 8.235 8.235 8.629 -0.394 RESID 38 (W): N 119.789 119.789 119.847 -0.058 RESID 38 (W): HA 4.952 4.952 5.222 -0.270 RESID 38 (W): CA 54.689 54.689 56.395 -1.706 RESID 38 (W): CB 28.348 28.348 31.072 -2.724 RESID 38 (W): H 7.331 7.331 7.787 -0.456 RESID 39 (M): N 118.460 118.460 117.042 1.418 RESID 39 (M): HA 4.941 4.941 4.945 -0.004 RESID 39 (M): CA 52.194 52.194 54.790 -2.596 RESID 39 (M): CB 35.101 35.101 37.434 -2.333 RESID 39 (M): H 9.330 9.330 8.944 0.386 RESID 40 (W): N 123.201 123.201 125.204 -2.003 RESID 40 (W): HA 5.068 5.068 5.050 0.018 RESID 40 (W): CA 54.321 54.321 58.302 -3.981 RESID 40 (W): CB 27.857 27.857 30.907 -3.050 RESID 40 (W): H 8.777 8.777 8.407 0.370 RESID 41 (V): N 120.754 120.754 117.677 3.077 RESID 41 (V): HA 5.447 5.447 5.494 -0.047 RESID 41 (V): CA 56.711 56.711 59.365 -2.654 RESID 41 (V): CB 34.428 34.428 35.358 -0.930 RESID 41 (V): H 8.755 8.755 8.506 0.249 RESID 42 (T): N 112.967 112.967 114.343 -1.376 RESID 42 (T): HA 4.999 4.999 4.806 0.193 RESID 42 (T): CA 59.763 59.763 61.502 -1.739 RESID 42 (T): CB 68.696 68.696 71.566 -2.870 RESID 42 (T): H 8.142 8.142 8.222 -0.080 RESID 43 (N): N 124.680 124.680 124.731 -0.051 RESID 43 (N): HA 4.409 4.409 5.143 -0.734 RESID 43 (N): CA 50.340 50.340 51.965 -1.625 RESID 43 (N): CB 36.786 36.786 38.809 -2.023 RESID 43 (N): H 8.848 8.848 9.020 -0.172 RESID 44 (L): N 126.753 126.753 126.182 0.571 RESID 44 (L): HA 4.049 4.049 4.281 -0.232 RESID 44 (L): CA 54.255 54.255 56.042 -1.787 RESID 44 (L): CB 38.647 38.647 41.400 -2.753 RESID 44 (L): H 8.841 8.841 7.950 0.891 RESID 45 (R): N 119.154 119.154 121.005 -1.851 RESID 45 (R): HA 4.155 4.155 4.121 0.034 RESID 45 (R): CA 56.319 56.319 58.755 -2.436 RESID 45 (R): CB 27.552 27.552 30.931 -3.380 RESID 45 (R): H 8.452 8.452 8.674 -0.222 RESID 46 (T): N 105.128 105.128 107.677 -2.549 RESID 46 (T): HA 4.180 4.180 4.497 -0.317 RESID 46 (T): CA 58.368 58.368 61.757 -3.389 RESID 46 (T): CB 67.991 67.991 70.715 -2.724 RESID 46 (T): H 6.842 6.842 7.741 -0.899 RESID 47 (D): N 120.147 120.147 118.831 1.316 RESID 47 (D): HA 4.273 4.273 4.359 -0.086 RESID 47 (D): CA 53.593 53.593 55.851 -2.258 RESID 47 (D): CB 37.748 37.748 38.832 -1.084 RESID 47 (D): H 8.650 8.650 8.228 0.422 RESID 48 (E): N 117.574 117.574 121.343 -3.769 RESID 48 (E): HA 4.294 4.294 4.141 0.153 RESID 48 (E): CA 53.743 53.743 56.555 -2.812 RESID 48 (E): CB 29.503 29.503 29.610 -0.107 RESID 48 (E): H 7.454 7.454 7.720 -0.266 RESID 49 (Q): N 119.154 119.154 124.176 -5.022 RESID 49 (Q): HA 5.649 5.649 4.393 1.256 RESID 49 (Q): CA 50.614 50.614 56.171 -5.557 RESID 49 (Q): CB 29.447 29.447 29.736 -0.289 RESID 49 (Q): H 8.314 8.314 8.204 0.110 RESID 50 (G): N 108.506 108.506 106.175 2.331 RESID 50 (G): CA 42.255 42.255 44.238 -1.983 RESID 50 (G): H 7.795 7.795 7.493 0.302 RESID 51 (L): N 119.484 119.484 121.363 -1.879 RESID 51 (L): HA 5.378 5.378 5.357 0.021 RESID 51 (L): CA 51.274 51.274 53.694 -2.420 RESID 51 (L): CB 43.574 43.574 44.230 -0.656 RESID 51 (L): H 7.748 7.748 7.812 -0.064 RESID 52 (I): N 114.127 114.127 116.706 -2.579 RESID 52 (I): HA 4.645 4.645 4.760 -0.115 RESID 52 (I): CA 57.340 57.340 59.971 -2.631 RESID 52 (I): CB 39.906 39.906 40.908 -1.002 RESID 52 (I): H 8.802 8.802 8.399 0.403 RESID 53 (V): N 120.370 120.370 122.151 -1.781 RESID 53 (V): HA 4.018 4.018 3.907 0.111 RESID 53 (V): CA 56.467 56.467 59.404 -2.937 RESID 53 (V): CB 30.327 30.327 33.972 -3.646 RESID 53 (V): H 7.495 7.495 7.978 -0.483 RESID 54 (E): N 122.759 122.759 127.403 -4.644 RESID 54 (E): HA 3.590 3.590 4.010 -0.420 RESID 54 (E): CA 55.564 55.564 58.429 -2.865 RESID 54 (E): CB 26.426 26.426 29.177 -2.751 RESID 54 (E): H 8.104 8.104 8.400 -0.296 RESID 55 (D): N 114.708 114.708 120.468 -5.760 RESID 55 (D): HA 4.204 4.204 4.377 -0.173 RESID 55 (D): CA 53.286 53.286 56.395 -3.109 RESID 55 (D): CB 38.115 38.115 40.738 -2.623 RESID 55 (D): H 7.394 7.394 8.441 -1.047 RESID 56 (L): N 116.100 116.100 117.881 -1.781 RESID 56 (L): HA 4.398 4.398 4.696 -0.298 RESID 56 (L): CA 51.899 51.899 54.235 -2.336 RESID 56 (L): CB 39.564 39.564 43.124 -3.560 RESID 56 (L): H 7.121 7.121 7.370 -0.249 RESID 57 (V): N 109.850 109.850 113.270 -3.420 RESID 57 (V): HA 5.381 5.381 5.143 0.238 RESID 57 (V): CA 55.560 55.560 58.669 -3.108 RESID 57 (V): CB 33.744 33.744 35.576 -1.832 RESID 57 (V): H 7.438 7.438 7.325 0.113 RESID 58 (E): N 116.558 116.558 122.994 -6.436 RESID 58 (E): HA 4.835 4.835 4.680 0.155 RESID 58 (E): CA 50.156 50.156 53.965 -3.809 RESID 58 (E): CB 30.354 30.354 31.804 -1.450 RESID 58 (E): H 8.886 8.886 8.797 0.089 RESID 59 (E): N 121.900 121.900 121.702 0.198 RESID 59 (E): HA 4.229 4.229 4.179 0.050 RESID 59 (E): CA 54.417 54.417 56.348 -1.931 RESID 59 (E): CB 27.517 27.517 28.242 -0.725 RESID 59 (E): H 8.659 8.659 8.808 -0.149 RESID 60 (V): N 122.505 122.505 123.023 -0.518 RESID 60 (V): HA 4.087 4.087 3.966 0.121 RESID 60 (V): CA 59.466 59.466 63.157 -3.691 RESID 60 (V): CB 30.306 30.306 33.106 -2.800 RESID 60 (V): H 8.069 8.069 7.770 0.299 RESID 61 (G): N 112.799 112.799 113.983 -1.184 RESID 61 (G): CA 42.709 42.709 45.212 -2.503 RESID 61 (G): H 8.383 8.383 8.662 -0.279 N HA C CA CB H RESID 4 (R): -1.819 0.237 ----- -3.094 -3.371 -0.313 RESID 5 (V): -2.398 -0.065 ----- -3.294 -2.508 -0.474 RESID 6 (R): -0.649 0.717 ----- -3.556 -1.583 0.534 RESID 7 (A): -2.546 -0.201 ----- -1.498 -1.819 0.458 RESID 8 (I): 1.813 -0.379 ----- -1.731 -2.014 0.408 RESID 9 (L): 2.296 -0.416 ----- -2.054 -0.410 0.042 RESID 10 (P): ----- -0.238 ----- -3.131 -2.321 ----- RESID 11 (Y): -1.225 -0.545 ----- -1.126 -2.244 -0.111 RESID 12 (T): 5.640 -0.290 ----- -3.279 -2.254 -0.336 RESID 13 (K): -2.774 -0.504 ----- -3.372 -3.054 -0.361 RESID 14 (V): 4.165 -0.283 ----- -1.930 -1.858 -0.964 RESID 15 (P): ----- -0.355 ----- -2.552 -2.431 ----- RESID 16 (D): -2.630 -0.124 ----- -1.881 -4.154 0.057 RESID 17 (T): -3.870 0.145 ----- -2.632 -0.359 -0.254 RESID 18 (D): -2.088 0.344 ----- -2.230 -2.227 0.208 RESID 19 (E): 0.615 0.340 ----- -2.351 -1.384 0.308 RESID 20 (I): -7.195 0.292 ----- -3.306 -2.696 -0.871 RESID 21 (S): -2.452 0.215 ----- -3.816 -2.175 0.551 RESID 22 (F): -3.191 -0.387 ----- -2.283 -2.893 1.252 RESID 23 (L): 0.888 -0.245 ----- -3.022 -3.650 -1.057 RESID 24 (K): -1.430 -0.642 ----- -1.919 -2.327 -0.426 RESID 25 (G): -0.158 ----- ----- -2.409 ----- -0.456 RESID 26 (D): 0.708 -0.218 ----- -2.091 -3.981 0.028 RESID 27 (M): 2.318 0.544 ----- -4.138 -4.169 0.625 RESID 28 (F): -2.062 0.089 ----- -3.597 -4.178 -0.012 RESID 29 (I): 0.251 -0.093 ----- -3.254 -2.183 -0.323 RESID 30 (V): 0.080 -0.000 ----- -4.162 -1.061 -0.042 RESID 31 (H): -0.112 -0.180 ----- -2.450 -5.085 0.176 RESID 32 (N): -4.719 -0.028 ----- -2.465 -2.556 -0.215 RESID 33 (E): 2.003 -0.277 ----- -1.852 -3.208 0.013 RESID 34 (L): 0.012 -0.012 ----- -2.664 -3.514 0.063 RESID 35 (E): -1.654 -0.271 ----- -2.058 -2.449 -0.484 RESID 36 (D): -4.407 -0.436 ----- -1.883 -3.495 0.465 RESID 37 (G): -3.057 ----- ----- -2.372 ----- -0.394 RESID 38 (W): -0.058 -0.270 ----- -1.706 -2.724 -0.456 RESID 39 (M): 1.418 -0.004 ----- -2.596 -2.333 0.386 RESID 40 (W): -2.003 0.018 ----- -3.981 -3.050 0.370 RESID 41 (V): 3.077 -0.047 ----- -2.654 -0.930 0.249 RESID 42 (T): -1.376 0.193 ----- -1.739 -2.870 -0.080 RESID 43 (N): -0.051 -0.734 ----- -1.625 -2.023 -0.172 RESID 44 (L): 0.571 -0.232 ----- -1.787 -2.753 0.891 RESID 45 (R): -1.851 0.034 ----- -2.436 -3.380 -0.222 RESID 46 (T): -2.549 -0.317 ----- -3.389 -2.724 -0.899 RESID 47 (D): 1.316 -0.086 ----- -2.258 -1.084 0.422 RESID 48 (E): -3.769 0.153 ----- -2.812 -0.107 -0.266 RESID 49 (Q): -5.022 1.256 ----- -5.557 -0.289 0.110 RESID 50 (G): 2.331 ----- ----- -1.983 ----- 0.302 RESID 51 (L): -1.879 0.021 ----- -2.420 -0.656 -0.064 RESID 52 (I): -2.579 -0.115 ----- -2.631 -1.002 0.403 RESID 53 (V): -1.781 0.111 ----- -2.937 -3.646 -0.483 RESID 54 (E): -4.644 -0.420 ----- -2.865 -2.751 -0.296 RESID 55 (D): -5.760 -0.173 ----- -3.109 -2.623 -1.047 RESID 56 (L): -1.781 -0.298 ----- -2.336 -3.560 -0.249 RESID 57 (V): -3.420 0.238 ----- -3.108 -1.832 0.113 RESID 58 (E): -6.436 0.155 ----- -3.809 -1.450 0.089 RESID 59 (E): 0.198 0.050 ----- -1.931 -0.725 -0.149 RESID 60 (V): -0.518 0.121 ----- -3.691 -2.800 0.299 RESID 61 (G): -1.184 ----- ----- -2.503 ----- -0.279 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 57 Average Difference: 1.165 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 55 Average Difference: 0.069 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.775 ppm Count: 59 Average Difference: 2.645 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 2.623 ppm Count: 55 Average Difference: 2.383 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 57 Average Difference: 0.037 +/- 0.478 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 119.537 3.635 RESID 3 (R): HA 4.298 4.298 4.393 -0.095 RESID 3 (R): CA 54.177 54.177 55.636 -1.459 RESID 3 (R): CB 29.313 29.313 30.905 -1.592 RESID 3 (R): H 8.600 8.600 7.825 0.775 RESID 4 (R): N 122.811 122.811 118.664 4.147 RESID 4 (R): HA 5.445 5.445 4.930 0.515 RESID 4 (R): CA 51.948 51.948 54.976 -3.028 RESID 4 (R): CB 30.814 30.814 32.946 -2.132 RESID 4 (R): H 8.458 8.458 8.428 0.030 RESID 5 (V): N 112.133 112.133 114.344 -2.211 RESID 5 (V): HA 5.084 5.084 5.002 0.082 RESID 5 (V): CA 55.894 55.894 58.936 -3.042 RESID 5 (V): CB 33.614 33.614 36.251 -2.637 RESID 5 (V): H 8.173 8.173 8.725 -0.552 RESID 6 (R): N 120.981 120.981 120.890 0.091 RESID 6 (R): HA 5.615 5.615 5.115 0.500 RESID 6 (R): CA 50.883 50.883 54.191 -3.308 RESID 6 (R): CB 32.664 32.664 34.839 -2.175 RESID 6 (R): H 9.102 9.102 8.400 0.702 RESID 7 (A): N 127.309 127.309 129.714 -2.405 RESID 7 (A): HA 4.825 4.825 4.854 -0.029 RESID 7 (A): CA 50.010 50.010 51.998 -1.988 RESID 7 (A): CB 18.560 18.560 20.218 -1.658 RESID 7 (A): H 9.300 9.300 9.025 0.275 RESID 8 (I): N 119.944 119.944 118.151 1.793 RESID 8 (I): HA 4.293 4.293 4.656 -0.363 RESID 8 (I): CA 59.073 59.073 60.894 -1.821 RESID 8 (I): CB 36.125 36.125 38.270 -2.145 RESID 8 (I): H 9.095 9.095 8.996 0.099 RESID 9 (L): N 123.267 123.267 121.437 1.830 RESID 9 (L): HA 4.549 4.549 4.963 -0.414 RESID 9 (L): CA 49.936 49.936 51.832 -1.896 RESID 9 (L): CB 44.882 44.882 45.262 -0.380 RESID 9 (L): H 7.738 7.738 7.687 0.051 RESID 10 (P): HA 4.534 4.534 4.785 -0.251 RESID 10 (P): CA 59.146 59.146 62.228 -3.082 RESID 10 (P): CB 30.365 30.365 32.781 -2.416 RESID 11 (Y): N 117.178 117.178 121.510 -4.332 RESID 11 (Y): HA 4.070 4.070 4.518 -0.448 RESID 11 (Y): CA 56.303 56.303 57.490 -1.187 RESID 11 (Y): CB 39.864 39.864 41.254 -1.390 RESID 11 (Y): H 7.754 7.754 8.833 -1.079 RESID 12 (T): N 125.004 125.004 123.728 1.276 RESID 12 (T): HA 4.224 4.224 4.142 0.082 RESID 12 (T): CA 57.833 57.833 62.387 -4.554 RESID 12 (T): CB 66.962 66.962 68.688 -1.726 RESID 12 (T): H 7.149 7.149 7.789 -0.640 RESID 13 (K): N 123.175 123.175 124.599 -1.424 RESID 13 (K): HA 4.148 4.148 4.398 -0.250 RESID 13 (K): CA 52.749 52.749 56.032 -3.283 RESID 13 (K): CB 30.350 30.350 33.161 -2.811 RESID 13 (K): H 8.121 8.121 8.234 -0.113 RESID 14 (V): N 126.091 126.091 121.618 4.473 RESID 14 (V): HA 4.048 4.048 4.214 -0.166 RESID 14 (V): CA 58.059 58.059 60.535 -2.476 RESID 14 (V): CB 29.394 29.394 31.384 -1.990 RESID 14 (V): H 8.061 8.061 8.597 -0.536 RESID 15 (P): HA 4.120 4.120 4.373 -0.253 RESID 15 (P): CA 61.050 61.050 63.153 -2.103 RESID 15 (P): CB 29.695 29.695 32.223 -2.528 RESID 16 (D): N 115.188 115.188 115.819 -0.631 RESID 16 (D): HA 4.287 4.287 4.402 -0.115 RESID 16 (D): CA 53.189 53.189 55.270 -2.081 RESID 16 (D): CB 36.311 36.311 40.351 -4.040 RESID 16 (D): H 8.808 8.808 9.019 -0.211 RESID 17 (T): N 106.185 106.185 109.846 -3.661 RESID 17 (T): HA 4.704 4.704 4.550 0.154 RESID 17 (T): CA 58.069 58.069 60.055 -1.986 RESID 17 (T): CB 70.764 70.764 71.124 -0.360 RESID 17 (T): H 7.264 7.264 7.406 -0.142 RESID 18 (D): N 117.426 117.426 119.813 -2.387 RESID 18 (D): HA 4.963 4.963 4.703 0.260 RESID 18 (D): CA 51.920 51.920 54.135 -2.215 RESID 18 (D): CB 38.059 38.059 40.216 -2.157 RESID 18 (D): H 8.855 8.855 8.659 0.196 RESID 19 (E): N 119.666 119.666 118.785 0.881 RESID 19 (E): HA 4.694 4.694 4.337 0.357 RESID 19 (E): CA 54.515 54.515 56.643 -2.128 RESID 19 (E): CB 29.535 29.535 31.254 -1.719 RESID 19 (E): H 7.603 7.603 7.346 0.257 RESID 20 (I): N 109.127 109.127 117.633 -8.506 RESID 20 (I): HA 4.853 4.853 4.630 0.223 RESID 20 (I): CA 56.257 56.257 59.309 -3.052 RESID 20 (I): CB 38.401 38.401 40.632 -2.231 RESID 20 (I): H 6.909 6.909 8.242 -1.333 RESID 21 (S): N 117.834 117.834 118.238 -0.404 RESID 21 (S): HA 4.796 4.796 4.880 -0.084 RESID 21 (S): CA 54.907 54.907 58.170 -3.263 RESID 21 (S): CB 61.426 61.426 64.799 -3.373 RESID 21 (S): H 8.738 8.738 8.373 0.365 RESID 22 (F): N 116.177 116.177 114.537 1.640 RESID 22 (F): HA 4.665 4.665 5.299 -0.634 RESID 22 (F): CA 53.807 53.807 57.082 -3.275 RESID 22 (F): CB 38.324 38.324 41.473 -3.149 RESID 22 (F): H 8.860 8.860 7.941 0.919 RESID 23 (L): N 121.283 121.283 119.948 1.335 RESID 23 (L): HA 4.611 4.611 4.816 -0.205 RESID 23 (L): CA 49.953 49.953 53.140 -3.187 RESID 23 (L): CB 41.634 41.634 45.404 -3.770 RESID 23 (L): H 8.681 8.681 8.862 -0.181 RESID 24 (K): N 119.660 119.660 121.665 -2.005 RESID 24 (K): HA 3.322 3.322 3.889 -0.567 RESID 24 (K): CA 56.428 56.428 58.341 -1.913 RESID 24 (K): CB 29.987 29.987 32.088 -2.101 RESID 24 (K): H 8.076 8.076 8.538 -0.462 RESID 25 (G): N 115.402 115.402 115.733 -0.331 RESID 25 (G): CA 42.313 42.313 44.629 -2.316 RESID 25 (G): H 8.569 8.569 8.970 -0.401 RESID 26 (D): N 122.287 122.287 121.645 0.642 RESID 26 (D): HA 4.307 4.307 4.479 -0.172 RESID 26 (D): CA 53.273 53.273 55.591 -2.318 RESID 26 (D): CB 37.932 37.932 41.433 -3.501 RESID 26 (D): H 7.847 7.847 7.993 -0.146 RESID 27 (M): N 119.570 119.570 116.587 2.983 RESID 27 (M): HA 5.070 5.070 4.784 0.286 RESID 27 (M): CA 50.485 50.485 54.446 -3.961 RESID 27 (M): CB 32.786 32.786 37.332 -4.546 RESID 27 (M): H 8.117 8.117 7.898 0.219 RESID 28 (F): N 116.911 116.911 116.978 -0.067 RESID 28 (F): HA 5.659 5.659 5.650 0.009 RESID 28 (F): CA 52.237 52.237 56.080 -3.843 RESID 28 (F): CB 39.127 39.127 43.278 -4.151 RESID 28 (F): H 8.909 8.909 9.218 -0.309 RESID 29 (I): N 118.126 118.126 117.045 1.081 RESID 29 (I): HA 4.554 4.554 4.590 -0.036 RESID 29 (I): CA 56.548 56.548 59.835 -3.287 RESID 29 (I): CB 37.618 37.618 40.800 -3.182 RESID 29 (I): H 8.060 8.060 8.271 -0.211 RESID 30 (V): N 125.411 125.411 125.527 -0.116 RESID 30 (V): HA 3.864 3.864 3.942 -0.078 RESID 30 (V): CA 59.874 59.874 64.023 -4.149 RESID 30 (V): CB 29.863 29.863 31.374 -1.511 RESID 30 (V): H 8.331 8.331 8.440 -0.109 RESID 31 (H): N 127.208 127.208 127.878 -0.670 RESID 31 (H): HA 4.698 4.698 4.864 -0.166 RESID 31 (H): CA 54.672 54.672 56.769 -2.097 RESID 31 (H): CB 28.040 28.040 33.169 -5.129 RESID 31 (H): H 9.289 9.289 9.168 0.121 RESID 32 (N): N 112.446 112.446 117.243 -4.797 RESID 32 (N): HA 4.950 4.950 4.941 0.009 RESID 32 (N): CA 50.672 50.672 52.691 -2.019 RESID 32 (N): CB 39.290 39.290 41.517 -2.227 RESID 32 (N): H 7.866 7.866 8.137 -0.271 RESID 33 (E): N 123.553 123.553 121.181 2.372 RESID 33 (E): HA 4.405 4.405 4.705 -0.300 RESID 33 (E): CA 54.104 54.104 56.083 -1.978 RESID 33 (E): CB 27.678 27.678 31.796 -4.118 RESID 33 (E): H 8.723 8.723 8.723 0.000 RESID 34 (L): N 125.739 125.739 124.890 0.849 RESID 34 (L): HA 4.650 4.650 4.715 -0.065 RESID 34 (L): CA 51.344 51.344 53.797 -2.453 RESID 34 (L): CB 39.813 39.813 44.557 -4.744 RESID 34 (L): H 8.488 8.488 8.680 -0.192 RESID 35 (E): N 117.915 117.915 120.703 -2.788 RESID 35 (E): HA 4.289 4.289 4.609 -0.320 RESID 35 (E): CA 54.432 54.432 56.736 -2.304 RESID 35 (E): CB 27.756 27.756 29.860 -2.104 RESID 35 (E): H 8.174 8.174 8.796 -0.622 RESID 36 (D): N 116.640 116.640 121.387 -4.747 RESID 36 (D): HA 4.363 4.363 4.763 -0.400 RESID 36 (D): CA 52.392 52.392 54.851 -2.459 RESID 36 (D): CB 37.268 37.268 41.510 -4.242 RESID 36 (D): H 8.755 8.755 8.597 0.158 RESID 37 (G): N 104.775 104.775 107.303 -2.528 RESID 37 (G): CA 43.066 43.066 45.236 -2.170 RESID 37 (G): H 8.235 8.235 8.359 -0.124 RESID 38 (W): N 119.789 119.789 118.663 1.126 RESID 38 (W): HA 4.952 4.952 5.288 -0.336 RESID 38 (W): CA 54.689 54.689 55.600 -0.911 RESID 38 (W): CB 28.348 28.348 32.706 -4.358 RESID 38 (W): H 7.331 7.331 7.465 -0.134 RESID 39 (M): N 118.460 118.460 116.359 2.101 RESID 39 (M): HA 4.941 4.941 5.053 -0.112 RESID 39 (M): CA 52.194 52.194 54.797 -2.603 RESID 39 (M): CB 35.101 35.101 37.275 -2.174 RESID 39 (M): H 9.330 9.330 8.437 0.893 RESID 40 (W): N 123.201 123.201 123.055 0.146 RESID 40 (W): HA 5.068 5.068 5.478 -0.410 RESID 40 (W): CA 54.321 54.321 56.885 -2.564 RESID 40 (W): CB 27.857 27.857 32.360 -4.503 RESID 40 (W): H 8.777 8.777 8.325 0.452 RESID 41 (V): N 120.754 120.754 117.571 3.183 RESID 41 (V): HA 5.447 5.447 5.513 -0.066 RESID 41 (V): CA 56.711 56.711 59.202 -2.491 RESID 41 (V): CB 34.428 34.428 35.430 -1.002 RESID 41 (V): H 8.755 8.755 7.699 1.056 RESID 42 (T): N 112.967 112.967 115.091 -2.124 RESID 42 (T): HA 4.999 4.999 4.985 0.014 RESID 42 (T): CA 59.763 59.763 61.546 -1.783 RESID 42 (T): CB 68.696 68.696 70.843 -2.147 RESID 42 (T): H 8.142 8.142 8.221 -0.079 RESID 43 (N): N 124.680 124.680 124.063 0.617 RESID 43 (N): HA 4.409 4.409 5.086 -0.677 RESID 43 (N): CA 50.340 50.340 52.200 -1.861 RESID 43 (N): CB 36.786 36.786 39.305 -2.519 RESID 43 (N): H 8.848 8.848 9.039 -0.191 RESID 44 (L): N 126.753 126.753 125.914 0.839 RESID 44 (L): HA 4.049 4.049 4.121 -0.072 RESID 44 (L): CA 54.255 54.255 56.588 -2.333 RESID 44 (L): CB 38.647 38.647 41.310 -2.663 RESID 44 (L): H 8.841 8.841 8.492 0.349 RESID 45 (R): N 119.154 119.154 118.653 0.501 RESID 45 (R): HA 4.155 4.155 4.091 0.064 RESID 45 (R): CA 56.319 56.319 58.424 -2.105 RESID 45 (R): CB 27.552 27.552 30.945 -3.393 RESID 45 (R): H 8.452 8.452 8.119 0.333 RESID 46 (T): N 105.128 105.128 109.776 -4.648 RESID 46 (T): HA 4.180 4.180 4.411 -0.231 RESID 46 (T): CA 58.368 58.368 62.660 -4.293 RESID 46 (T): CB 67.991 67.991 69.880 -1.889 RESID 46 (T): H 6.842 6.842 7.880 -1.038 RESID 47 (D): N 120.147 120.147 120.440 -0.293 RESID 47 (D): HA 4.273 4.273 4.402 -0.129 RESID 47 (D): CA 53.593 53.593 55.824 -2.231 RESID 47 (D): CB 37.748 37.748 40.686 -2.938 RESID 47 (D): H 8.650 8.650 8.337 0.313 RESID 48 (E): N 117.574 117.574 118.985 -1.411 RESID 48 (E): HA 4.294 4.294 4.128 0.166 RESID 48 (E): CA 53.743 53.743 57.537 -3.794 RESID 48 (E): CB 29.503 29.503 29.977 -0.474 RESID 48 (E): H 7.454 7.454 8.325 -0.871 RESID 49 (Q): N 119.154 119.154 121.893 -2.739 RESID 49 (Q): HA 5.649 5.649 5.129 0.520 RESID 49 (Q): CA 50.614 50.614 54.525 -3.911 RESID 49 (Q): CB 29.447 29.447 31.461 -2.014 RESID 49 (Q): H 8.314 8.314 8.350 -0.036 RESID 50 (G): N 108.506 108.506 105.839 2.667 RESID 50 (G): CA 42.255 42.255 44.308 -2.053 RESID 50 (G): H 7.795 7.795 7.286 0.509 RESID 51 (L): N 119.484 119.484 120.983 -1.499 RESID 51 (L): HA 5.378 5.378 5.145 0.233 RESID 51 (L): CA 51.274 51.274 53.428 -2.154 RESID 51 (L): CB 43.574 43.574 45.238 -1.664 RESID 51 (L): H 7.748 7.748 7.768 -0.020 RESID 52 (I): N 114.127 114.127 117.576 -3.449 RESID 52 (I): HA 4.645 4.645 4.772 -0.127 RESID 52 (I): CA 57.340 57.340 59.956 -2.616 RESID 52 (I): CB 39.906 39.906 41.173 -1.267 RESID 52 (I): H 8.802 8.802 8.010 0.792 RESID 53 (V): N 120.370 120.370 122.048 -1.678 RESID 53 (V): HA 4.018 4.018 3.417 0.601 RESID 53 (V): CA 56.467 56.467 59.869 -3.402 RESID 53 (V): CB 30.327 30.327 33.466 -3.139 RESID 53 (V): H 7.495 7.495 7.988 -0.493 RESID 54 (E): N 122.759 122.759 127.244 -4.485 RESID 54 (E): HA 3.590 3.590 3.900 -0.310 RESID 54 (E): CA 55.564 55.564 59.029 -3.465 RESID 54 (E): CB 26.426 26.426 29.177 -2.751 RESID 54 (E): H 8.104 8.104 7.999 0.105 RESID 55 (D): N 114.708 114.708 118.822 -4.114 RESID 55 (D): HA 4.204 4.204 4.431 -0.227 RESID 55 (D): CA 53.286 53.286 56.318 -3.032 RESID 55 (D): CB 38.115 38.115 40.760 -2.645 RESID 55 (D): H 7.394 7.394 8.278 -0.884 RESID 56 (L): N 116.100 116.100 117.681 -1.581 RESID 56 (L): HA 4.398 4.398 4.729 -0.331 RESID 56 (L): CA 51.899 51.899 54.415 -2.516 RESID 56 (L): CB 39.564 39.564 43.585 -4.021 RESID 56 (L): H 7.121 7.121 7.352 -0.231 RESID 57 (V): N 109.850 109.850 115.430 -5.580 RESID 57 (V): HA 5.381 5.381 5.093 0.288 RESID 57 (V): CA 55.560 55.560 58.450 -2.890 RESID 57 (V): CB 33.744 33.744 34.556 -0.812 RESID 57 (V): H 7.438 7.438 7.300 0.138 RESID 58 (E): N 116.558 116.558 121.185 -4.627 RESID 58 (E): HA 4.835 4.835 4.679 0.156 RESID 58 (E): CA 50.156 50.156 54.050 -3.894 RESID 58 (E): CB 30.354 30.354 32.055 -1.701 RESID 58 (E): H 8.886 8.886 8.926 -0.040 RESID 59 (E): N 121.900 121.900 122.481 -0.581 RESID 59 (E): HA 4.229 4.229 4.198 0.031 RESID 59 (E): CA 54.417 54.417 56.069 -1.652 RESID 59 (E): CB 27.517 27.517 28.351 -0.834 RESID 59 (E): H 8.659 8.659 8.734 -0.075 RESID 60 (V): N 122.505 122.505 120.658 1.847 RESID 60 (V): HA 4.087 4.087 4.019 0.068 RESID 60 (V): CA 59.466 59.466 62.523 -3.057 RESID 60 (V): CB 30.306 30.306 33.019 -2.713 RESID 60 (V): H 8.069 8.069 7.875 0.194 RESID 61 (G): N 112.799 112.799 115.310 -2.511 RESID 61 (G): CA 42.709 42.709 44.558 -1.849 RESID 61 (G): H 8.383 8.383 8.524 -0.141 N HA C CA CB H RESID 4 (R): 4.147 0.515 ----- -3.028 -2.132 0.030 RESID 5 (V): -2.211 0.082 ----- -3.042 -2.637 -0.552 RESID 6 (R): 0.091 0.500 ----- -3.308 -2.175 0.702 RESID 7 (A): -2.405 -0.029 ----- -1.988 -1.658 0.275 RESID 8 (I): 1.793 -0.363 ----- -1.821 -2.145 0.099 RESID 9 (L): 1.830 -0.414 ----- -1.896 -0.380 0.051 RESID 10 (P): ----- -0.251 ----- -3.082 -2.416 ----- RESID 11 (Y): -4.332 -0.448 ----- -1.187 -1.390 -1.079 RESID 12 (T): 1.276 0.082 ----- -4.554 -1.726 -0.640 RESID 13 (K): -1.424 -0.250 ----- -3.283 -2.811 -0.113 RESID 14 (V): 4.473 -0.166 ----- -2.476 -1.990 -0.536 RESID 15 (P): ----- -0.253 ----- -2.103 -2.528 ----- RESID 16 (D): -0.631 -0.115 ----- -2.081 -4.040 -0.211 RESID 17 (T): -3.661 0.154 ----- -1.986 -0.360 -0.142 RESID 18 (D): -2.387 0.260 ----- -2.215 -2.157 0.196 RESID 19 (E): 0.881 0.357 ----- -2.128 -1.719 0.257 RESID 20 (I): -8.506 0.223 ----- -3.052 -2.231 -1.333 RESID 21 (S): -0.404 -0.084 ----- -3.263 -3.373 0.365 RESID 22 (F): 1.640 -0.634 ----- -3.275 -3.149 0.919 RESID 23 (L): 1.335 -0.205 ----- -3.187 -3.770 -0.181 RESID 24 (K): -2.005 -0.567 ----- -1.913 -2.101 -0.462 RESID 25 (G): -0.331 ----- ----- -2.316 ----- -0.401 RESID 26 (D): 0.642 -0.172 ----- -2.318 -3.501 -0.146 RESID 27 (M): 2.983 0.286 ----- -3.961 -4.546 0.219 RESID 28 (F): -0.067 0.009 ----- -3.843 -4.151 -0.309 RESID 29 (I): 1.081 -0.036 ----- -3.287 -3.182 -0.211 RESID 30 (V): -0.116 -0.078 ----- -4.149 -1.511 -0.109 RESID 31 (H): -0.670 -0.166 ----- -2.097 -5.129 0.121 RESID 32 (N): -4.797 0.009 ----- -2.019 -2.227 -0.271 RESID 33 (E): 2.372 -0.300 ----- -1.978 -4.118 0.000 RESID 34 (L): 0.849 -0.065 ----- -2.453 -4.744 -0.192 RESID 35 (E): -2.788 -0.320 ----- -2.304 -2.104 -0.622 RESID 36 (D): -4.747 -0.400 ----- -2.459 -4.242 0.158 RESID 37 (G): -2.528 ----- ----- -2.170 ----- -0.124 RESID 38 (W): 1.126 -0.336 ----- -0.911 -4.358 -0.134 RESID 39 (M): 2.101 -0.112 ----- -2.603 -2.174 0.893 RESID 40 (W): 0.146 -0.410 ----- -2.564 -4.503 0.452 RESID 41 (V): 3.183 -0.066 ----- -2.491 -1.002 1.056 RESID 42 (T): -2.124 0.014 ----- -1.783 -2.147 -0.079 RESID 43 (N): 0.617 -0.677 ----- -1.861 -2.519 -0.191 RESID 44 (L): 0.839 -0.072 ----- -2.333 -2.663 0.349 RESID 45 (R): 0.501 0.064 ----- -2.105 -3.393 0.333 RESID 46 (T): -4.648 -0.231 ----- -4.293 -1.889 -1.038 RESID 47 (D): -0.293 -0.129 ----- -2.231 -2.938 0.313 RESID 48 (E): -1.411 0.166 ----- -3.794 -0.474 -0.871 RESID 49 (Q): -2.739 0.520 ----- -3.911 -2.014 -0.036 RESID 50 (G): 2.667 ----- ----- -2.053 ----- 0.509 RESID 51 (L): -1.499 0.233 ----- -2.154 -1.664 -0.020 RESID 52 (I): -3.449 -0.127 ----- -2.616 -1.267 0.792 RESID 53 (V): -1.678 0.601 ----- -3.402 -3.139 -0.493 RESID 54 (E): -4.485 -0.310 ----- -3.465 -2.751 0.105 RESID 55 (D): -4.114 -0.227 ----- -3.032 -2.645 -0.884 RESID 56 (L): -1.581 -0.331 ----- -2.516 -4.021 -0.231 RESID 57 (V): -5.580 0.288 ----- -2.890 -0.812 0.138 RESID 58 (E): -4.627 0.156 ----- -3.894 -1.701 -0.040 RESID 59 (E): -0.581 0.031 ----- -1.652 -0.834 -0.075 RESID 60 (V): 1.847 0.068 ----- -3.057 -2.713 0.194 RESID 61 (G): -2.511 ----- ----- -1.849 ----- -0.141 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 57 Average Difference: 0.759 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 55 Average Difference: 0.069 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.746 ppm Count: 59 Average Difference: 2.629 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 2.788 ppm Count: 55 Average Difference: 2.537 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 57 Average Difference: 0.045 +/- 0.496 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 123.830 -0.658 RESID 3 (R): HA 4.298 4.298 4.941 -0.643 RESID 3 (R): CA 54.177 54.177 54.980 -0.803 RESID 3 (R): CB 29.313 29.313 32.425 -3.112 RESID 3 (R): H 8.600 8.600 8.471 0.129 RESID 4 (R): N 122.811 122.811 117.817 4.994 RESID 4 (R): HA 5.445 5.445 4.604 0.841 RESID 4 (R): CA 51.948 51.948 55.308 -3.360 RESID 4 (R): CB 30.814 30.814 33.964 -3.150 RESID 4 (R): H 8.458 8.458 8.549 -0.091 RESID 5 (V): N 112.133 112.133 114.721 -2.588 RESID 5 (V): HA 5.084 5.084 5.085 -0.001 RESID 5 (V): CA 55.894 55.894 59.090 -3.196 RESID 5 (V): CB 33.614 33.614 35.911 -2.297 RESID 5 (V): H 8.173 8.173 8.262 -0.089 RESID 6 (R): N 120.981 120.981 120.596 0.385 RESID 6 (R): HA 5.615 5.615 4.879 0.736 RESID 6 (R): CA 50.883 50.883 53.863 -2.980 RESID 6 (R): CB 32.664 32.664 34.772 -2.108 RESID 6 (R): H 9.102 9.102 8.621 0.481 RESID 7 (A): N 127.309 127.309 128.086 -0.777 RESID 7 (A): HA 4.825 4.825 4.757 0.068 RESID 7 (A): CA 50.010 50.010 51.961 -1.951 RESID 7 (A): CB 18.560 18.560 20.242 -1.683 RESID 7 (A): H 9.300 9.300 8.950 0.350 RESID 8 (I): N 119.944 119.944 117.850 2.094 RESID 8 (I): HA 4.293 4.293 4.536 -0.243 RESID 8 (I): CA 59.073 59.073 60.591 -1.518 RESID 8 (I): CB 36.125 36.125 38.238 -2.113 RESID 8 (I): H 9.095 9.095 8.934 0.161 RESID 9 (L): N 123.267 123.267 121.472 1.795 RESID 9 (L): HA 4.549 4.549 4.986 -0.437 RESID 9 (L): CA 49.936 49.936 52.011 -2.075 RESID 9 (L): CB 44.882 44.882 45.544 -0.662 RESID 9 (L): H 7.738 7.738 7.711 0.027 RESID 10 (P): HA 4.534 4.534 4.753 -0.219 RESID 10 (P): CA 59.146 59.146 62.013 -2.867 RESID 10 (P): CB 30.365 30.365 32.885 -2.520 RESID 11 (Y): N 117.178 117.178 118.286 -1.108 RESID 11 (Y): HA 4.070 4.070 4.491 -0.421 RESID 11 (Y): CA 56.303 56.303 57.713 -1.410 RESID 11 (Y): CB 39.864 39.864 42.319 -2.455 RESID 11 (Y): H 7.754 7.754 8.624 -0.870 RESID 12 (T): N 125.004 125.004 119.662 5.342 RESID 12 (T): HA 4.224 4.224 4.570 -0.346 RESID 12 (T): CA 57.833 57.833 61.001 -3.168 RESID 12 (T): CB 66.962 66.962 69.276 -2.314 RESID 12 (T): H 7.149 7.149 7.547 -0.398 RESID 13 (K): N 123.175 123.175 126.881 -3.706 RESID 13 (K): HA 4.148 4.148 4.682 -0.534 RESID 13 (K): CA 52.749 52.749 56.049 -3.300 RESID 13 (K): CB 30.350 30.350 33.264 -2.913 RESID 13 (K): H 8.121 8.121 8.571 -0.450 RESID 14 (V): N 126.091 126.091 121.524 4.567 RESID 14 (V): HA 4.048 4.048 4.201 -0.153 RESID 14 (V): CA 58.059 58.059 60.401 -2.341 RESID 14 (V): CB 29.394 29.394 30.744 -1.350 RESID 14 (V): H 8.061 8.061 9.177 -1.116 RESID 15 (P): HA 4.120 4.120 4.432 -0.312 RESID 15 (P): CA 61.050 61.050 63.071 -2.021 RESID 15 (P): CB 29.695 29.695 32.288 -2.594 RESID 16 (D): N 115.188 115.188 116.993 -1.805 RESID 16 (D): HA 4.287 4.287 4.397 -0.110 RESID 16 (D): CA 53.189 53.189 55.465 -2.276 RESID 16 (D): CB 36.311 36.311 40.516 -4.205 RESID 16 (D): H 8.808 8.808 9.041 -0.233 RESID 17 (T): N 106.185 106.185 109.245 -3.060 RESID 17 (T): HA 4.704 4.704 4.575 0.129 RESID 17 (T): CA 58.069 58.069 60.228 -2.159 RESID 17 (T): CB 70.764 70.764 71.526 -0.762 RESID 17 (T): H 7.264 7.264 7.488 -0.224 RESID 18 (D): N 117.426 117.426 119.026 -1.600 RESID 18 (D): HA 4.963 4.963 4.683 0.280 RESID 18 (D): CA 51.920 51.920 54.397 -2.477 RESID 18 (D): CB 38.059 38.059 40.750 -2.691 RESID 18 (D): H 8.855 8.855 8.617 0.238 RESID 19 (E): N 119.666 119.666 119.657 0.009 RESID 19 (E): HA 4.694 4.694 4.501 0.193 RESID 19 (E): CA 54.515 54.515 56.956 -2.441 RESID 19 (E): CB 29.535 29.535 30.901 -1.366 RESID 19 (E): H 7.603 7.603 7.341 0.262 RESID 20 (I): N 109.127 109.127 116.756 -7.629 RESID 20 (I): HA 4.853 4.853 4.638 0.215 RESID 20 (I): CA 56.257 56.257 59.918 -3.661 RESID 20 (I): CB 38.401 38.401 40.876 -2.475 RESID 20 (I): H 6.909 6.909 8.113 -1.204 RESID 21 (S): N 117.834 117.834 120.522 -2.688 RESID 21 (S): HA 4.796 4.796 4.561 0.235 RESID 21 (S): CA 54.907 54.907 59.664 -4.757 RESID 21 (S): CB 61.426 61.426 63.787 -2.361 RESID 21 (S): H 8.738 8.738 8.278 0.460 RESID 22 (F): N 116.177 116.177 115.237 0.940 RESID 22 (F): HA 4.665 4.665 5.069 -0.404 RESID 22 (F): CA 53.807 53.807 56.673 -2.866 RESID 22 (F): CB 38.324 38.324 40.627 -2.303 RESID 22 (F): H 8.860 8.860 7.829 1.031 RESID 23 (L): N 121.283 121.283 119.593 1.690 RESID 23 (L): HA 4.611 4.611 4.787 -0.176 RESID 23 (L): CA 49.953 49.953 53.070 -3.117 RESID 23 (L): CB 41.634 41.634 46.374 -4.740 RESID 23 (L): H 8.681 8.681 8.909 -0.228 RESID 24 (K): N 119.660 119.660 122.099 -2.439 RESID 24 (K): HA 3.322 3.322 3.929 -0.607 RESID 24 (K): CA 56.428 56.428 58.281 -1.853 RESID 24 (K): CB 29.987 29.987 31.893 -1.906 RESID 24 (K): H 8.076 8.076 8.601 -0.525 RESID 25 (G): N 115.402 115.402 115.503 -0.101 RESID 25 (G): CA 42.313 42.313 44.725 -2.412 RESID 25 (G): H 8.569 8.569 8.828 -0.259 RESID 26 (D): N 122.287 122.287 121.314 0.973 RESID 26 (D): HA 4.307 4.307 4.602 -0.295 RESID 26 (D): CA 53.273 53.273 55.245 -1.972 RESID 26 (D): CB 37.932 37.932 41.491 -3.559 RESID 26 (D): H 7.847 7.847 7.960 -0.113 RESID 27 (M): N 119.570 119.570 119.165 0.405 RESID 27 (M): HA 5.070 5.070 4.613 0.457 RESID 27 (M): CA 50.485 50.485 54.859 -4.374 RESID 27 (M): CB 32.786 32.786 35.589 -2.803 RESID 27 (M): H 8.117 8.117 8.490 -0.373 RESID 28 (F): N 116.911 116.911 122.100 -5.189 RESID 28 (F): HA 5.659 5.659 5.550 0.109 RESID 28 (F): CA 52.237 52.237 55.535 -3.298 RESID 28 (F): CB 39.127 39.127 42.732 -3.605 RESID 28 (F): H 8.909 8.909 8.824 0.085 RESID 29 (I): N 118.126 118.126 115.952 2.174 RESID 29 (I): HA 4.554 4.554 4.621 -0.067 RESID 29 (I): CA 56.548 56.548 59.528 -2.979 RESID 29 (I): CB 37.618 37.618 41.378 -3.760 RESID 29 (I): H 8.060 8.060 8.375 -0.315 RESID 30 (V): N 125.411 125.411 123.574 1.837 RESID 30 (V): HA 3.864 3.864 3.985 -0.121 RESID 30 (V): CA 59.874 59.874 62.912 -3.038 RESID 30 (V): CB 29.863 29.863 33.036 -3.174 RESID 30 (V): H 8.331 8.331 8.016 0.315 RESID 31 (H): N 127.208 127.208 126.018 1.190 RESID 31 (H): HA 4.698 4.698 4.903 -0.205 RESID 31 (H): CA 54.672 54.672 56.261 -1.589 RESID 31 (H): CB 28.040 28.040 33.764 -5.724 RESID 31 (H): H 9.289 9.289 9.203 0.086 RESID 32 (N): N 112.446 112.446 118.003 -5.557 RESID 32 (N): HA 4.950 4.950 4.985 -0.035 RESID 32 (N): CA 50.672 50.672 52.699 -2.026 RESID 32 (N): CB 39.290 39.290 41.288 -1.998 RESID 32 (N): H 7.866 7.866 8.046 -0.180 RESID 33 (E): N 123.553 123.553 121.781 1.772 RESID 33 (E): HA 4.405 4.405 4.671 -0.266 RESID 33 (E): CA 54.104 54.104 56.006 -1.902 RESID 33 (E): CB 27.678 27.678 31.197 -3.519 RESID 33 (E): H 8.723 8.723 8.731 -0.008 RESID 34 (L): N 125.739 125.739 125.948 -0.209 RESID 34 (L): HA 4.650 4.650 4.631 0.019 RESID 34 (L): CA 51.344 51.344 53.826 -2.482 RESID 34 (L): CB 39.813 39.813 43.530 -3.717 RESID 34 (L): H 8.488 8.488 8.237 0.251 RESID 35 (E): N 117.915 117.915 119.131 -1.216 RESID 35 (E): HA 4.289 4.289 4.559 -0.270 RESID 35 (E): CA 54.432 54.432 56.414 -1.982 RESID 35 (E): CB 27.756 27.756 30.295 -2.539 RESID 35 (E): H 8.174 8.174 8.452 -0.278 RESID 36 (D): N 116.640 116.640 120.373 -3.733 RESID 36 (D): HA 4.363 4.363 4.830 -0.467 RESID 36 (D): CA 52.392 52.392 54.040 -1.648 RESID 36 (D): CB 37.268 37.268 40.508 -3.240 RESID 36 (D): H 8.755 8.755 8.204 0.551 RESID 37 (G): N 104.775 104.775 106.499 -1.724 RESID 37 (G): CA 43.066 43.066 45.221 -2.155 RESID 37 (G): H 8.235 8.235 8.277 -0.042 RESID 38 (W): N 119.789 119.789 119.709 0.080 RESID 38 (W): HA 4.952 4.952 5.375 -0.423 RESID 38 (W): CA 54.689 54.689 55.697 -1.008 RESID 38 (W): CB 28.348 28.348 31.810 -3.462 RESID 38 (W): H 7.331 7.331 7.748 -0.417 RESID 39 (M): N 118.460 118.460 117.119 1.341 RESID 39 (M): HA 4.941 4.941 4.991 -0.050 RESID 39 (M): CA 52.194 52.194 54.819 -2.625 RESID 39 (M): CB 35.101 35.101 37.438 -2.337 RESID 39 (M): H 9.330 9.330 8.707 0.623 RESID 40 (W): N 123.201 123.201 124.379 -1.178 RESID 40 (W): HA 5.068 5.068 5.158 -0.090 RESID 40 (W): CA 54.321 54.321 58.209 -3.889 RESID 40 (W): CB 27.857 27.857 31.764 -3.907 RESID 40 (W): H 8.777 8.777 8.278 0.499 RESID 41 (V): N 120.754 120.754 117.699 3.055 RESID 41 (V): HA 5.447 5.447 5.346 0.102 RESID 41 (V): CA 56.711 56.711 59.504 -2.793 RESID 41 (V): CB 34.428 34.428 35.080 -0.652 RESID 41 (V): H 8.755 8.755 8.106 0.649 RESID 42 (T): N 112.967 112.967 115.177 -2.210 RESID 42 (T): HA 4.999 4.999 4.815 0.184 RESID 42 (T): CA 59.763 59.763 61.860 -2.097 RESID 42 (T): CB 68.696 68.696 71.145 -2.449 RESID 42 (T): H 8.142 8.142 8.152 -0.010 RESID 43 (N): N 124.680 124.680 125.369 -0.689 RESID 43 (N): HA 4.409 4.409 4.716 -0.307 RESID 43 (N): CA 50.340 50.340 52.142 -1.802 RESID 43 (N): CB 36.786 36.786 38.531 -1.745 RESID 43 (N): H 8.848 8.848 9.022 -0.174 RESID 44 (L): N 126.753 126.753 126.746 0.007 RESID 44 (L): HA 4.049 4.049 4.082 -0.033 RESID 44 (L): CA 54.255 54.255 56.897 -2.642 RESID 44 (L): CB 38.647 38.647 41.395 -2.748 RESID 44 (L): H 8.841 8.841 7.878 0.963 RESID 45 (R): N 119.154 119.154 118.118 1.036 RESID 45 (R): HA 4.155 4.155 4.076 0.079 RESID 45 (R): CA 56.319 56.319 58.328 -2.009 RESID 45 (R): CB 27.552 27.552 30.673 -3.121 RESID 45 (R): H 8.452 8.452 7.884 0.568 RESID 46 (T): N 105.128 105.128 110.568 -5.440 RESID 46 (T): HA 4.180 4.180 4.373 -0.193 RESID 46 (T): CA 58.368 58.368 62.187 -3.819 RESID 46 (T): CB 67.991 67.991 69.725 -1.734 RESID 46 (T): H 6.842 6.842 7.879 -1.037 RESID 47 (D): N 120.147 120.147 120.788 -0.641 RESID 47 (D): HA 4.273 4.273 4.339 -0.066 RESID 47 (D): CA 53.593 53.593 55.886 -2.293 RESID 47 (D): CB 37.748 37.748 40.755 -3.006 RESID 47 (D): H 8.650 8.650 8.237 0.413 RESID 48 (E): N 117.574 117.574 119.565 -1.991 RESID 48 (E): HA 4.294 4.294 4.198 0.096 RESID 48 (E): CA 53.743 53.743 56.730 -2.987 RESID 48 (E): CB 29.503 29.503 29.591 -0.088 RESID 48 (E): H 7.454 7.454 7.836 -0.382 RESID 49 (Q): N 119.154 119.154 123.766 -4.612 RESID 49 (Q): HA 5.649 5.649 4.565 1.084 RESID 49 (Q): CA 50.614 50.614 55.291 -4.677 RESID 49 (Q): CB 29.447 29.447 31.191 -1.744 RESID 49 (Q): H 8.314 8.314 8.161 0.153 RESID 50 (G): N 108.506 108.506 106.001 2.505 RESID 50 (G): CA 42.255 42.255 44.077 -1.822 RESID 50 (G): H 7.795 7.795 7.057 0.738 RESID 51 (L): N 119.484 119.484 120.448 -0.964 RESID 51 (L): HA 5.378 5.378 5.227 0.151 RESID 51 (L): CA 51.274 51.274 53.832 -2.558 RESID 51 (L): CB 43.574 43.574 43.938 -0.364 RESID 51 (L): H 7.748 7.748 7.897 -0.149 RESID 52 (I): N 114.127 114.127 116.069 -1.942 RESID 52 (I): HA 4.645 4.645 4.736 -0.091 RESID 52 (I): CA 57.340 57.340 59.617 -2.277 RESID 52 (I): CB 39.906 39.906 41.133 -1.226 RESID 52 (I): H 8.802 8.802 8.353 0.449 RESID 53 (V): N 120.370 120.370 122.664 -2.294 RESID 53 (V): HA 4.018 4.018 3.745 0.273 RESID 53 (V): CA 56.467 56.467 60.376 -3.909 RESID 53 (V): CB 30.327 30.327 32.874 -2.547 RESID 53 (V): H 7.495 7.495 8.186 -0.691 RESID 54 (E): N 122.759 122.759 128.015 -5.256 RESID 54 (E): HA 3.590 3.590 3.848 -0.258 RESID 54 (E): CA 55.564 55.564 59.283 -3.719 RESID 54 (E): CB 26.426 26.426 29.177 -2.751 RESID 54 (E): H 8.104 8.104 8.495 -0.391 RESID 55 (D): N 114.708 114.708 118.892 -4.184 RESID 55 (D): HA 4.204 4.204 4.407 -0.203 RESID 55 (D): CA 53.286 53.286 56.380 -3.094 RESID 55 (D): CB 38.115 38.115 40.662 -2.547 RESID 55 (D): H 7.394 7.394 8.329 -0.935 RESID 56 (L): N 116.100 116.100 117.827 -1.727 RESID 56 (L): HA 4.398 4.398 4.753 -0.355 RESID 56 (L): CA 51.899 51.899 54.289 -2.390 RESID 56 (L): CB 39.564 39.564 43.293 -3.729 RESID 56 (L): H 7.121 7.121 7.376 -0.255 RESID 57 (V): N 109.850 109.850 115.486 -5.636 RESID 57 (V): HA 5.381 5.381 5.073 0.308 RESID 57 (V): CA 55.560 55.560 58.505 -2.945 RESID 57 (V): CB 33.744 33.744 35.099 -1.355 RESID 57 (V): H 7.438 7.438 7.592 -0.154 RESID 58 (E): N 116.558 116.558 118.693 -2.135 RESID 58 (E): HA 4.835 4.835 4.622 0.213 RESID 58 (E): CA 50.156 50.156 53.844 -3.688 RESID 58 (E): CB 30.354 30.354 32.409 -2.055 RESID 58 (E): H 8.886 8.886 8.908 -0.022 RESID 59 (E): N 121.900 121.900 122.570 -0.670 RESID 59 (E): HA 4.229 4.229 4.163 0.066 RESID 59 (E): CA 54.417 54.417 56.628 -2.211 RESID 59 (E): CB 27.517 27.517 28.261 -0.744 RESID 59 (E): H 8.659 8.659 8.806 -0.147 RESID 60 (V): N 122.505 122.505 120.848 1.657 RESID 60 (V): HA 4.087 4.087 3.875 0.212 RESID 60 (V): CA 59.466 59.466 62.802 -3.336 RESID 60 (V): CB 30.306 30.306 32.692 -2.386 RESID 60 (V): H 8.069 8.069 8.234 -0.165 RESID 61 (G): N 112.799 112.799 113.836 -1.037 RESID 61 (G): CA 42.709 42.709 44.822 -2.113 RESID 61 (G): H 8.383 8.383 8.562 -0.179 N HA C CA CB H RESID 4 (R): 4.994 0.841 ----- -3.360 -3.150 -0.091 RESID 5 (V): -2.588 -0.001 ----- -3.196 -2.297 -0.089 RESID 6 (R): 0.385 0.736 ----- -2.980 -2.108 0.481 RESID 7 (A): -0.777 0.068 ----- -1.951 -1.683 0.350 RESID 8 (I): 2.094 -0.243 ----- -1.518 -2.113 0.161 RESID 9 (L): 1.795 -0.437 ----- -2.075 -0.662 0.027 RESID 10 (P): ----- -0.219 ----- -2.867 -2.520 ----- RESID 11 (Y): -1.108 -0.421 ----- -1.410 -2.455 -0.870 RESID 12 (T): 5.342 -0.346 ----- -3.168 -2.314 -0.398 RESID 13 (K): -3.706 -0.534 ----- -3.300 -2.913 -0.450 RESID 14 (V): 4.567 -0.153 ----- -2.341 -1.350 -1.116 RESID 15 (P): ----- -0.312 ----- -2.021 -2.594 ----- RESID 16 (D): -1.805 -0.110 ----- -2.276 -4.205 -0.233 RESID 17 (T): -3.060 0.129 ----- -2.159 -0.762 -0.224 RESID 18 (D): -1.600 0.280 ----- -2.477 -2.691 0.238 RESID 19 (E): 0.009 0.193 ----- -2.441 -1.366 0.262 RESID 20 (I): -7.629 0.215 ----- -3.661 -2.475 -1.204 RESID 21 (S): -2.688 0.235 ----- -4.757 -2.361 0.460 RESID 22 (F): 0.940 -0.404 ----- -2.866 -2.303 1.031 RESID 23 (L): 1.690 -0.176 ----- -3.117 -4.740 -0.228 RESID 24 (K): -2.439 -0.607 ----- -1.853 -1.906 -0.525 RESID 25 (G): -0.101 ----- ----- -2.412 ----- -0.259 RESID 26 (D): 0.973 -0.295 ----- -1.972 -3.559 -0.113 RESID 27 (M): 0.405 0.457 ----- -4.374 -2.803 -0.373 RESID 28 (F): -5.189 0.109 ----- -3.298 -3.605 0.085 RESID 29 (I): 2.174 -0.067 ----- -2.979 -3.760 -0.315 RESID 30 (V): 1.837 -0.121 ----- -3.038 -3.174 0.315 RESID 31 (H): 1.190 -0.205 ----- -1.589 -5.724 0.086 RESID 32 (N): -5.557 -0.035 ----- -2.026 -1.998 -0.180 RESID 33 (E): 1.772 -0.266 ----- -1.902 -3.519 -0.008 RESID 34 (L): -0.209 0.019 ----- -2.482 -3.717 0.251 RESID 35 (E): -1.216 -0.270 ----- -1.982 -2.539 -0.278 RESID 36 (D): -3.733 -0.467 ----- -1.648 -3.240 0.551 RESID 37 (G): -1.724 ----- ----- -2.155 ----- -0.042 RESID 38 (W): 0.080 -0.423 ----- -1.008 -3.462 -0.417 RESID 39 (M): 1.341 -0.050 ----- -2.625 -2.337 0.623 RESID 40 (W): -1.178 -0.090 ----- -3.889 -3.907 0.499 RESID 41 (V): 3.055 0.102 ----- -2.793 -0.652 0.649 RESID 42 (T): -2.210 0.184 ----- -2.097 -2.449 -0.010 RESID 43 (N): -0.689 -0.307 ----- -1.802 -1.745 -0.174 RESID 44 (L): 0.007 -0.033 ----- -2.642 -2.748 0.963 RESID 45 (R): 1.036 0.079 ----- -2.009 -3.121 0.568 RESID 46 (T): -5.440 -0.193 ----- -3.819 -1.734 -1.037 RESID 47 (D): -0.641 -0.066 ----- -2.293 -3.006 0.413 RESID 48 (E): -1.991 0.096 ----- -2.987 -0.088 -0.382 RESID 49 (Q): -4.612 1.084 ----- -4.677 -1.744 0.153 RESID 50 (G): 2.505 ----- ----- -1.822 ----- 0.738 RESID 51 (L): -0.964 0.151 ----- -2.558 -0.364 -0.149 RESID 52 (I): -1.942 -0.091 ----- -2.277 -1.226 0.449 RESID 53 (V): -2.294 0.273 ----- -3.909 -2.547 -0.691 RESID 54 (E): -5.256 -0.258 ----- -3.719 -2.751 -0.391 RESID 55 (D): -4.184 -0.203 ----- -3.094 -2.547 -0.935 RESID 56 (L): -1.727 -0.355 ----- -2.390 -3.729 -0.255 RESID 57 (V): -5.636 0.308 ----- -2.945 -1.355 -0.154 RESID 58 (E): -2.135 0.213 ----- -3.688 -2.055 -0.022 RESID 59 (E): -0.670 0.066 ----- -2.211 -0.744 -0.147 RESID 60 (V): 1.657 0.212 ----- -3.336 -2.386 -0.165 RESID 61 (G): -1.037 ----- ----- -2.113 ----- -0.179 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 57 Average Difference: 0.852 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 55 Average Difference: 0.043 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.760 ppm Count: 59 Average Difference: 2.630 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 2.707 ppm Count: 55 Average Difference: 2.480 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 57 Average Difference: 0.046 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 119.422 3.750 RESID 3 (R): HA 4.298 4.298 4.861 -0.563 RESID 3 (R): CA 54.177 54.177 54.684 -0.507 RESID 3 (R): CB 29.313 29.313 32.128 -2.815 RESID 3 (R): H 8.600 8.600 8.483 0.117 RESID 4 (R): N 122.811 122.811 118.413 4.398 RESID 4 (R): HA 5.445 5.445 4.606 0.839 RESID 4 (R): CA 51.948 51.948 55.605 -3.657 RESID 4 (R): CB 30.814 30.814 34.266 -3.452 RESID 4 (R): H 8.458 8.458 8.527 -0.069 RESID 5 (V): N 112.133 112.133 114.613 -2.480 RESID 5 (V): HA 5.084 5.084 4.982 0.102 RESID 5 (V): CA 55.894 55.894 59.413 -3.519 RESID 5 (V): CB 33.614 33.614 35.724 -2.110 RESID 5 (V): H 8.173 8.173 8.590 -0.417 RESID 6 (R): N 120.981 120.981 120.885 0.096 RESID 6 (R): HA 5.615 5.615 4.899 0.716 RESID 6 (R): CA 50.883 50.883 54.401 -3.518 RESID 6 (R): CB 32.664 32.664 34.550 -1.886 RESID 6 (R): H 9.102 9.102 8.427 0.675 RESID 7 (A): N 127.309 127.309 129.617 -2.308 RESID 7 (A): HA 4.825 4.825 4.846 -0.021 RESID 7 (A): CA 50.010 50.010 51.574 -1.564 RESID 7 (A): CB 18.560 18.560 19.606 -1.046 RESID 7 (A): H 9.300 9.300 8.750 0.550 RESID 8 (I): N 119.944 119.944 120.710 -0.766 RESID 8 (I): HA 4.293 4.293 4.302 -0.009 RESID 8 (I): CA 59.073 59.073 61.340 -2.267 RESID 8 (I): CB 36.125 36.125 37.483 -1.358 RESID 8 (I): H 9.095 9.095 8.383 0.712 RESID 9 (L): N 123.267 123.267 116.977 6.290 RESID 9 (L): HA 4.549 4.549 4.905 -0.356 RESID 9 (L): CA 49.936 49.936 52.834 -2.897 RESID 9 (L): CB 44.882 44.882 43.450 1.431 RESID 9 (L): H 7.738 7.738 7.604 0.134 RESID 10 (P): HA 4.534 4.534 4.733 -0.199 RESID 10 (P): CA 59.146 59.146 62.516 -3.370 RESID 10 (P): CB 30.365 30.365 32.742 -2.377 RESID 11 (Y): N 117.178 117.178 120.459 -3.281 RESID 11 (Y): HA 4.070 4.070 4.552 -0.482 RESID 11 (Y): CA 56.303 56.303 56.745 -0.442 RESID 11 (Y): CB 39.864 39.864 41.378 -1.514 RESID 11 (Y): H 7.754 7.754 8.746 -0.992 RESID 12 (T): N 125.004 125.004 120.094 4.910 RESID 12 (T): HA 4.224 4.224 4.106 0.118 RESID 12 (T): CA 57.833 57.833 61.111 -3.278 RESID 12 (T): CB 66.962 66.962 69.277 -2.315 RESID 12 (T): H 7.149 7.149 7.758 -0.609 RESID 13 (K): N 123.175 123.175 125.661 -2.486 RESID 13 (K): HA 4.148 4.148 3.853 0.295 RESID 13 (K): CA 52.749 52.749 55.612 -2.863 RESID 13 (K): CB 30.350 30.350 33.424 -3.074 RESID 13 (K): H 8.121 8.121 8.088 0.033 RESID 14 (V): N 126.091 126.091 120.919 5.172 RESID 14 (V): HA 4.048 4.048 4.367 -0.319 RESID 14 (V): CA 58.059 58.059 59.572 -1.513 RESID 14 (V): CB 29.394 29.394 31.758 -2.364 RESID 14 (V): H 8.061 8.061 8.785 -0.724 RESID 15 (P): HA 4.120 4.120 4.461 -0.341 RESID 15 (P): CA 61.050 61.050 63.618 -2.568 RESID 15 (P): CB 29.695 29.695 31.989 -2.294 RESID 16 (D): N 115.188 115.188 119.838 -4.650 RESID 16 (D): HA 4.287 4.287 4.406 -0.119 RESID 16 (D): CA 53.189 53.189 54.912 -1.723 RESID 16 (D): CB 36.311 36.311 40.440 -4.129 RESID 16 (D): H 8.808 8.808 8.852 -0.044 RESID 17 (T): N 106.185 106.185 110.204 -4.019 RESID 17 (T): HA 4.704 4.704 4.620 0.084 RESID 17 (T): CA 58.069 58.069 60.399 -2.330 RESID 17 (T): CB 70.764 70.764 70.679 0.085 RESID 17 (T): H 7.264 7.264 7.644 -0.380 RESID 18 (D): N 117.426 117.426 120.372 -2.946 RESID 18 (D): HA 4.963 4.963 4.651 0.312 RESID 18 (D): CA 51.920 51.920 54.844 -2.924 RESID 18 (D): CB 38.059 38.059 39.769 -1.710 RESID 18 (D): H 8.855 8.855 8.826 0.029 RESID 19 (E): N 119.666 119.666 117.837 1.829 RESID 19 (E): HA 4.694 4.694 4.535 0.159 RESID 19 (E): CA 54.515 54.515 55.182 -0.667 RESID 19 (E): CB 29.535 29.535 33.159 -3.624 RESID 19 (E): H 7.603 7.603 7.539 0.064 RESID 20 (I): N 109.127 109.127 116.016 -6.889 RESID 20 (I): HA 4.853 4.853 4.635 0.218 RESID 20 (I): CA 56.257 56.257 59.808 -3.551 RESID 20 (I): CB 38.401 38.401 41.570 -3.169 RESID 20 (I): H 6.909 6.909 7.898 -0.989 RESID 21 (S): N 117.834 117.834 117.400 0.434 RESID 21 (S): HA 4.796 4.796 4.815 -0.019 RESID 21 (S): CA 54.907 54.907 57.614 -2.708 RESID 21 (S): CB 61.426 61.426 65.093 -3.667 RESID 21 (S): H 8.738 8.738 8.121 0.617 RESID 22 (F): N 116.177 116.177 113.219 2.958 RESID 22 (F): HA 4.665 4.665 5.023 -0.358 RESID 22 (F): CA 53.807 53.807 57.101 -3.294 RESID 22 (F): CB 38.324 38.324 40.678 -2.354 RESID 22 (F): H 8.860 8.860 7.823 1.037 RESID 23 (L): N 121.283 121.283 120.666 0.617 RESID 23 (L): HA 4.611 4.611 4.829 -0.218 RESID 23 (L): CA 49.953 49.953 53.093 -3.140 RESID 23 (L): CB 41.634 41.634 45.314 -3.680 RESID 23 (L): H 8.681 8.681 9.679 -0.998 RESID 24 (K): N 119.660 119.660 120.051 -0.391 RESID 24 (K): HA 3.322 3.322 4.012 -0.690 RESID 24 (K): CA 56.428 56.428 58.413 -1.985 RESID 24 (K): CB 29.987 29.987 32.321 -2.334 RESID 24 (K): H 8.076 8.076 8.626 -0.550 RESID 25 (G): N 115.402 115.402 114.671 0.731 RESID 25 (G): CA 42.313 42.313 44.712 -2.399 RESID 25 (G): H 8.569 8.569 8.666 -0.097 RESID 26 (D): N 122.287 122.287 120.679 1.608 RESID 26 (D): HA 4.307 4.307 4.491 -0.184 RESID 26 (D): CA 53.273 53.273 55.011 -1.738 RESID 26 (D): CB 37.932 37.932 42.062 -4.130 RESID 26 (D): H 7.847 7.847 7.835 0.012 RESID 27 (M): N 119.570 119.570 117.720 1.850 RESID 27 (M): HA 5.070 5.070 4.569 0.501 RESID 27 (M): CA 50.485 50.485 54.464 -3.979 RESID 27 (M): CB 32.786 32.786 35.949 -3.163 RESID 27 (M): H 8.117 8.117 7.783 0.334 RESID 28 (F): N 116.911 116.911 119.233 -2.322 RESID 28 (F): HA 5.659 5.659 5.618 0.041 RESID 28 (F): CA 52.237 52.237 55.617 -3.380 RESID 28 (F): CB 39.127 39.127 43.294 -4.167 RESID 28 (F): H 8.909 8.909 9.061 -0.152 RESID 29 (I): N 118.126 118.126 115.963 2.163 RESID 29 (I): HA 4.554 4.554 4.638 -0.084 RESID 29 (I): CA 56.548 56.548 59.492 -2.944 RESID 29 (I): CB 37.618 37.618 41.565 -3.947 RESID 29 (I): H 8.060 8.060 8.544 -0.484 RESID 30 (V): N 125.411 125.411 124.357 1.054 RESID 30 (V): HA 3.864 3.864 3.987 -0.123 RESID 30 (V): CA 59.874 59.874 62.013 -2.139 RESID 30 (V): CB 29.863 29.863 32.781 -2.917 RESID 30 (V): H 8.331 8.331 8.101 0.230 RESID 31 (H): N 127.208 127.208 127.428 -0.220 RESID 31 (H): HA 4.698 4.698 4.933 -0.235 RESID 31 (H): CA 54.672 54.672 56.219 -1.547 RESID 31 (H): CB 28.040 28.040 32.758 -4.718 RESID 31 (H): H 9.289 9.289 9.084 0.205 RESID 32 (N): N 112.446 112.446 117.871 -5.425 RESID 32 (N): HA 4.950 4.950 4.949 0.001 RESID 32 (N): CA 50.672 50.672 53.024 -2.352 RESID 32 (N): CB 39.290 39.290 41.485 -2.195 RESID 32 (N): H 7.866 7.866 8.076 -0.210 RESID 33 (E): N 123.553 123.553 120.591 2.962 RESID 33 (E): HA 4.405 4.405 4.689 -0.284 RESID 33 (E): CA 54.104 54.104 55.928 -1.824 RESID 33 (E): CB 27.678 27.678 31.484 -3.806 RESID 33 (E): H 8.723 8.723 8.626 0.097 RESID 34 (L): N 125.739 125.739 124.234 1.505 RESID 34 (L): HA 4.650 4.650 4.794 -0.144 RESID 34 (L): CA 51.344 51.344 53.757 -2.413 RESID 34 (L): CB 39.813 39.813 44.656 -4.843 RESID 34 (L): H 8.488 8.488 8.913 -0.425 RESID 35 (E): N 117.915 117.915 123.218 -5.303 RESID 35 (E): HA 4.289 4.289 4.341 -0.052 RESID 35 (E): CA 54.432 54.432 57.326 -2.894 RESID 35 (E): CB 27.756 27.756 29.070 -1.314 RESID 35 (E): H 8.174 8.174 8.864 -0.690 RESID 36 (D): N 116.640 116.640 119.255 -2.615 RESID 36 (D): HA 4.363 4.363 4.751 -0.388 RESID 36 (D): CA 52.392 52.392 54.459 -2.067 RESID 36 (D): CB 37.268 37.268 41.400 -4.132 RESID 36 (D): H 8.755 8.755 7.894 0.861 RESID 37 (G): N 104.775 104.775 106.618 -1.843 RESID 37 (G): CA 43.066 43.066 45.482 -2.416 RESID 37 (G): H 8.235 8.235 8.195 0.040 RESID 38 (W): N 119.789 119.789 120.801 -1.012 RESID 38 (W): HA 4.952 4.952 4.986 -0.034 RESID 38 (W): CA 54.689 54.689 56.934 -2.245 RESID 38 (W): CB 28.348 28.348 30.883 -2.535 RESID 38 (W): H 7.331 7.331 7.453 -0.122 RESID 39 (M): N 118.460 118.460 118.052 0.408 RESID 39 (M): HA 4.941 4.941 5.053 -0.112 RESID 39 (M): CA 52.194 52.194 54.795 -2.601 RESID 39 (M): CB 35.101 35.101 37.124 -2.023 RESID 39 (M): H 9.330 9.330 9.408 -0.078 RESID 40 (W): N 123.201 123.201 125.770 -2.569 RESID 40 (W): HA 5.068 5.068 5.040 0.028 RESID 40 (W): CA 54.321 54.321 58.503 -4.182 RESID 40 (W): CB 27.857 27.857 31.592 -3.735 RESID 40 (W): H 8.777 8.777 8.596 0.181 RESID 41 (V): N 120.754 120.754 118.209 2.545 RESID 41 (V): HA 5.447 5.447 5.349 0.098 RESID 41 (V): CA 56.711 56.711 59.347 -2.636 RESID 41 (V): CB 34.428 34.428 35.121 -0.693 RESID 41 (V): H 8.755 8.755 8.021 0.734 RESID 42 (T): N 112.967 112.967 116.004 -3.037 RESID 42 (T): HA 4.999 4.999 4.852 0.147 RESID 42 (T): CA 59.763 59.763 61.660 -1.897 RESID 42 (T): CB 68.696 68.696 70.849 -2.152 RESID 42 (T): H 8.142 8.142 8.099 0.043 RESID 43 (N): N 124.680 124.680 125.385 -0.705 RESID 43 (N): HA 4.409 4.409 5.003 -0.594 RESID 43 (N): CA 50.340 50.340 53.096 -2.756 RESID 43 (N): CB 36.786 36.786 39.456 -2.670 RESID 43 (N): H 8.848 8.848 9.066 -0.218 RESID 44 (L): N 126.753 126.753 125.724 1.029 RESID 44 (L): HA 4.049 4.049 4.535 -0.486 RESID 44 (L): CA 54.255 54.255 55.281 -1.026 RESID 44 (L): CB 38.647 38.647 41.175 -2.529 RESID 44 (L): H 8.841 8.841 8.188 0.653 RESID 45 (R): N 119.154 119.154 120.082 -0.928 RESID 45 (R): HA 4.155 4.155 4.187 -0.032 RESID 45 (R): CA 56.319 56.319 58.170 -1.851 RESID 45 (R): CB 27.552 27.552 31.043 -3.490 RESID 45 (R): H 8.452 8.452 8.320 0.132 RESID 46 (T): N 105.128 105.128 110.516 -5.388 RESID 46 (T): HA 4.180 4.180 4.373 -0.193 RESID 46 (T): CA 58.368 58.368 62.829 -4.461 RESID 46 (T): CB 67.991 67.991 69.879 -1.889 RESID 46 (T): H 6.842 6.842 7.659 -0.817 RESID 47 (D): N 120.147 120.147 120.555 -0.408 RESID 47 (D): HA 4.273 4.273 4.285 -0.012 RESID 47 (D): CA 53.593 53.593 55.650 -2.057 RESID 47 (D): CB 37.748 37.748 40.375 -2.627 RESID 47 (D): H 8.650 8.650 8.117 0.533 RESID 48 (E): N 117.574 117.574 118.973 -1.399 RESID 48 (E): HA 4.294 4.294 4.171 0.123 RESID 48 (E): CA 53.743 53.743 57.362 -3.619 RESID 48 (E): CB 29.503 29.503 29.773 -0.270 RESID 48 (E): H 7.454 7.454 7.747 -0.293 RESID 49 (Q): N 119.154 119.154 124.278 -5.124 RESID 49 (Q): HA 5.649 5.649 4.658 0.991 RESID 49 (Q): CA 50.614 50.614 55.690 -5.076 RESID 49 (Q): CB 29.447 29.447 30.282 -0.835 RESID 49 (Q): H 8.314 8.314 8.249 0.065 RESID 50 (G): N 108.506 108.506 106.582 1.924 RESID 50 (G): CA 42.255 42.255 44.085 -1.830 RESID 50 (G): H 7.795 7.795 7.110 0.685 RESID 51 (L): N 119.484 119.484 120.731 -1.247 RESID 51 (L): HA 5.378 5.378 5.013 0.365 RESID 51 (L): CA 51.274 51.274 54.508 -3.234 RESID 51 (L): CB 43.574 43.574 43.201 0.373 RESID 51 (L): H 7.748 7.748 7.765 -0.017 RESID 52 (I): N 114.127 114.127 118.073 -3.946 RESID 52 (I): HA 4.645 4.645 4.820 -0.175 RESID 52 (I): CA 57.340 57.340 59.534 -2.194 RESID 52 (I): CB 39.906 39.906 41.224 -1.318 RESID 52 (I): H 8.802 8.802 8.810 -0.008 RESID 53 (V): N 120.370 120.370 121.016 -0.646 RESID 53 (V): HA 4.018 4.018 4.387 -0.369 RESID 53 (V): CA 56.467 56.467 59.375 -2.908 RESID 53 (V): CB 30.327 30.327 34.237 -3.910 RESID 53 (V): H 7.495 7.495 8.029 -0.534 RESID 54 (E): N 122.759 122.759 126.786 -4.027 RESID 54 (E): HA 3.590 3.590 3.945 -0.355 RESID 54 (E): CA 55.564 55.564 59.174 -3.610 RESID 54 (E): CB 26.426 26.426 29.228 -2.802 RESID 54 (E): H 8.104 8.104 8.841 -0.737 RESID 55 (D): N 114.708 114.708 119.529 -4.821 RESID 55 (D): HA 4.204 4.204 4.398 -0.194 RESID 55 (D): CA 53.286 53.286 56.712 -3.426 RESID 55 (D): CB 38.115 38.115 40.595 -2.480 RESID 55 (D): H 7.394 7.394 8.363 -0.969 RESID 56 (L): N 116.100 116.100 116.651 -0.551 RESID 56 (L): HA 4.398 4.398 4.636 -0.238 RESID 56 (L): CA 51.899 51.899 54.374 -2.475 RESID 56 (L): CB 39.564 39.564 43.238 -3.674 RESID 56 (L): H 7.121 7.121 7.336 -0.215 RESID 57 (V): N 109.850 109.850 114.256 -4.406 RESID 57 (V): HA 5.381 5.381 4.957 0.424 RESID 57 (V): CA 55.560 55.560 58.847 -3.288 RESID 57 (V): CB 33.744 33.744 35.381 -1.637 RESID 57 (V): H 7.438 7.438 7.333 0.105 RESID 58 (E): N 116.558 116.558 119.394 -2.836 RESID 58 (E): HA 4.835 4.835 4.583 0.252 RESID 58 (E): CA 50.156 50.156 53.883 -3.727 RESID 58 (E): CB 30.354 30.354 32.163 -1.809 RESID 58 (E): H 8.886 8.886 8.707 0.179 RESID 59 (E): N 121.900 121.900 121.963 -0.063 RESID 59 (E): HA 4.229 4.229 4.220 0.009 RESID 59 (E): CA 54.417 54.417 56.112 -1.696 RESID 59 (E): CB 27.517 27.517 28.541 -1.024 RESID 59 (E): H 8.659 8.659 8.850 -0.191 RESID 60 (V): N 122.505 122.505 121.307 1.198 RESID 60 (V): HA 4.087 4.087 4.023 0.064 RESID 60 (V): CA 59.466 59.466 62.458 -2.992 RESID 60 (V): CB 30.306 30.306 33.358 -3.052 RESID 60 (V): H 8.069 8.069 8.007 0.062 RESID 61 (G): N 112.799 112.799 111.269 1.530 RESID 61 (G): CA 42.709 42.709 45.034 -2.325 RESID 61 (G): H 8.383 8.383 8.424 -0.041 N HA C CA CB H RESID 4 (R): 4.398 0.839 ----- -3.657 -3.452 -0.069 RESID 5 (V): -2.480 0.102 ----- -3.519 -2.110 -0.417 RESID 6 (R): 0.096 0.716 ----- -3.518 -1.886 0.675 RESID 7 (A): -2.308 -0.021 ----- -1.564 -1.046 0.550 RESID 8 (I): -0.766 -0.009 ----- -2.267 -1.358 0.712 RESID 9 (L): 6.290 -0.356 ----- -2.897 1.431 0.134 RESID 10 (P): ----- -0.199 ----- -3.370 -2.377 ----- RESID 11 (Y): -3.281 -0.482 ----- -0.442 -1.514 -0.992 RESID 12 (T): 4.910 0.118 ----- -3.278 -2.315 -0.609 RESID 13 (K): -2.486 0.295 ----- -2.863 -3.074 0.033 RESID 14 (V): 5.172 -0.319 ----- -1.513 -2.364 -0.724 RESID 15 (P): ----- -0.341 ----- -2.568 -2.294 ----- RESID 16 (D): -4.650 -0.119 ----- -1.723 -4.129 -0.044 RESID 17 (T): -4.019 0.084 ----- -2.330 0.085 -0.380 RESID 18 (D): -2.946 0.312 ----- -2.924 -1.710 0.029 RESID 19 (E): 1.829 0.159 ----- -0.667 -3.624 0.064 RESID 20 (I): -6.889 0.218 ----- -3.551 -3.169 -0.989 RESID 21 (S): 0.434 -0.019 ----- -2.708 -3.667 0.617 RESID 22 (F): 2.958 -0.358 ----- -3.294 -2.354 1.037 RESID 23 (L): 0.617 -0.218 ----- -3.140 -3.680 -0.998 RESID 24 (K): -0.391 -0.690 ----- -1.985 -2.334 -0.550 RESID 25 (G): 0.731 ----- ----- -2.399 ----- -0.097 RESID 26 (D): 1.608 -0.184 ----- -1.738 -4.130 0.012 RESID 27 (M): 1.850 0.501 ----- -3.979 -3.163 0.334 RESID 28 (F): -2.322 0.041 ----- -3.380 -4.167 -0.152 RESID 29 (I): 2.163 -0.084 ----- -2.944 -3.947 -0.484 RESID 30 (V): 1.054 -0.123 ----- -2.139 -2.917 0.230 RESID 31 (H): -0.220 -0.235 ----- -1.547 -4.718 0.205 RESID 32 (N): -5.425 0.001 ----- -2.352 -2.195 -0.210 RESID 33 (E): 2.962 -0.284 ----- -1.824 -3.806 0.097 RESID 34 (L): 1.505 -0.144 ----- -2.413 -4.843 -0.425 RESID 35 (E): -5.303 -0.052 ----- -2.894 -1.314 -0.690 RESID 36 (D): -2.615 -0.388 ----- -2.067 -4.132 0.861 RESID 37 (G): -1.843 ----- ----- -2.416 ----- 0.040 RESID 38 (W): -1.012 -0.034 ----- -2.245 -2.535 -0.122 RESID 39 (M): 0.408 -0.112 ----- -2.601 -2.023 -0.078 RESID 40 (W): -2.569 0.028 ----- -4.182 -3.735 0.181 RESID 41 (V): 2.545 0.098 ----- -2.636 -0.693 0.734 RESID 42 (T): -3.037 0.147 ----- -1.897 -2.152 0.043 RESID 43 (N): -0.705 -0.594 ----- -2.756 -2.670 -0.218 RESID 44 (L): 1.029 -0.486 ----- -1.026 -2.529 0.653 RESID 45 (R): -0.928 -0.032 ----- -1.851 -3.490 0.132 RESID 46 (T): -5.388 -0.193 ----- -4.461 -1.889 -0.817 RESID 47 (D): -0.408 -0.012 ----- -2.057 -2.627 0.533 RESID 48 (E): -1.399 0.123 ----- -3.619 -0.270 -0.293 RESID 49 (Q): -5.124 0.991 ----- -5.076 -0.835 0.065 RESID 50 (G): 1.924 ----- ----- -1.830 ----- 0.685 RESID 51 (L): -1.247 0.365 ----- -3.234 0.373 -0.017 RESID 52 (I): -3.946 -0.175 ----- -2.194 -1.318 -0.008 RESID 53 (V): -0.646 -0.369 ----- -2.908 -3.910 -0.534 RESID 54 (E): -4.027 -0.355 ----- -3.610 -2.802 -0.737 RESID 55 (D): -4.821 -0.194 ----- -3.426 -2.480 -0.969 RESID 56 (L): -0.551 -0.238 ----- -2.475 -3.674 -0.215 RESID 57 (V): -4.406 0.424 ----- -3.288 -1.637 0.105 RESID 58 (E): -2.836 0.252 ----- -3.727 -1.809 0.179 RESID 59 (E): -0.063 0.009 ----- -1.696 -1.024 -0.191 RESID 60 (V): 1.198 0.064 ----- -2.992 -3.052 0.062 RESID 61 (G): 1.530 ----- ----- -2.325 ----- -0.041 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 57 Average Difference: 0.703 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 55 Average Difference: 0.038 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.778 ppm Count: 59 Average Difference: 2.618 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 2.788 ppm Count: 55 Average Difference: 2.470 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 57 Average Difference: 0.052 +/- 0.491 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 122.300 0.872 RESID 3 (R): HA 4.298 4.298 4.511 -0.213 RESID 3 (R): CA 54.177 54.177 55.322 -1.145 RESID 3 (R): CB 29.313 29.313 30.651 -1.338 RESID 3 (R): H 8.600 8.600 8.163 0.437 RESID 4 (R): N 122.811 122.811 122.211 0.600 RESID 4 (R): HA 5.445 5.445 4.805 0.640 RESID 4 (R): CA 51.948 51.948 54.971 -3.022 RESID 4 (R): CB 30.814 30.814 34.430 -3.616 RESID 4 (R): H 8.458 8.458 8.568 -0.110 RESID 5 (V): N 112.133 112.133 113.774 -1.641 RESID 5 (V): HA 5.084 5.084 4.996 0.088 RESID 5 (V): CA 55.894 55.894 59.794 -3.900 RESID 5 (V): CB 33.614 33.614 35.795 -2.181 RESID 5 (V): H 8.173 8.173 8.925 -0.752 RESID 6 (R): N 120.981 120.981 122.485 -1.504 RESID 6 (R): HA 5.615 5.615 5.028 0.587 RESID 6 (R): CA 50.883 50.883 53.789 -2.906 RESID 6 (R): CB 32.664 32.664 34.205 -1.541 RESID 6 (R): H 9.102 9.102 8.398 0.704 RESID 7 (A): N 127.309 127.309 128.335 -1.026 RESID 7 (A): HA 4.825 4.825 4.919 -0.094 RESID 7 (A): CA 50.010 50.010 50.735 -0.725 RESID 7 (A): CB 18.560 18.560 21.033 -2.473 RESID 7 (A): H 9.300 9.300 8.663 0.637 RESID 8 (I): N 119.944 119.944 115.333 4.611 RESID 8 (I): HA 4.293 4.293 4.571 -0.278 RESID 8 (I): CA 59.073 59.073 60.529 -1.456 RESID 8 (I): CB 36.125 36.125 37.868 -1.744 RESID 8 (I): H 9.095 9.095 8.769 0.326 RESID 9 (L): N 123.267 123.267 121.558 1.709 RESID 9 (L): HA 4.549 4.549 4.983 -0.434 RESID 9 (L): CA 49.936 49.936 52.180 -2.244 RESID 9 (L): CB 44.882 44.882 45.557 -0.675 RESID 9 (L): H 7.738 7.738 7.721 0.017 RESID 10 (P): HA 4.534 4.534 4.633 -0.099 RESID 10 (P): CA 59.146 59.146 62.172 -3.026 RESID 10 (P): CB 30.365 30.365 32.716 -2.351 RESID 11 (Y): N 117.178 117.178 119.149 -1.971 RESID 11 (Y): HA 4.070 4.070 4.386 -0.316 RESID 11 (Y): CA 56.303 56.303 57.555 -1.252 RESID 11 (Y): CB 39.864 39.864 41.189 -1.325 RESID 11 (Y): H 7.754 7.754 8.741 -0.987 RESID 12 (T): N 125.004 125.004 121.451 3.553 RESID 12 (T): HA 4.224 4.224 4.412 -0.188 RESID 12 (T): CA 57.833 57.833 60.652 -2.819 RESID 12 (T): CB 66.962 66.962 69.730 -2.768 RESID 12 (T): H 7.149 7.149 7.874 -0.725 RESID 13 (K): N 123.175 123.175 127.540 -4.365 RESID 13 (K): HA 4.148 4.148 4.777 -0.629 RESID 13 (K): CA 52.749 52.749 54.839 -2.090 RESID 13 (K): CB 30.350 30.350 33.292 -2.942 RESID 13 (K): H 8.121 8.121 8.082 0.039 RESID 14 (V): N 126.091 126.091 124.323 1.768 RESID 14 (V): HA 4.048 4.048 4.147 -0.099 RESID 14 (V): CA 58.059 58.059 61.113 -3.054 RESID 14 (V): CB 29.394 29.394 31.463 -2.069 RESID 14 (V): H 8.061 8.061 8.901 -0.840 RESID 15 (P): HA 4.120 4.120 4.383 -0.263 RESID 15 (P): CA 61.050 61.050 63.382 -2.332 RESID 15 (P): CB 29.695 29.695 32.251 -2.556 RESID 16 (D): N 115.188 115.188 114.899 0.289 RESID 16 (D): HA 4.287 4.287 4.406 -0.119 RESID 16 (D): CA 53.189 53.189 55.223 -2.034 RESID 16 (D): CB 36.311 36.311 40.019 -3.708 RESID 16 (D): H 8.808 8.808 8.939 -0.131 RESID 17 (T): N 106.185 106.185 110.895 -4.710 RESID 17 (T): HA 4.704 4.704 4.505 0.199 RESID 17 (T): CA 58.069 58.069 60.724 -2.655 RESID 17 (T): CB 70.764 70.764 71.467 -0.703 RESID 17 (T): H 7.264 7.264 7.408 -0.144 RESID 18 (D): N 117.426 117.426 120.269 -2.843 RESID 18 (D): HA 4.963 4.963 4.724 0.239 RESID 18 (D): CA 51.920 51.920 53.996 -2.076 RESID 18 (D): CB 38.059 38.059 40.558 -2.499 RESID 18 (D): H 8.855 8.855 8.647 0.208 RESID 19 (E): N 119.666 119.666 119.418 0.248 RESID 19 (E): HA 4.694 4.694 4.292 0.402 RESID 19 (E): CA 54.515 54.515 57.133 -2.618 RESID 19 (E): CB 29.535 29.535 30.743 -1.208 RESID 19 (E): H 7.603 7.603 7.706 -0.103 RESID 20 (I): N 109.127 109.127 117.203 -8.076 RESID 20 (I): HA 4.853 4.853 4.596 0.257 RESID 20 (I): CA 56.257 56.257 60.087 -3.830 RESID 20 (I): CB 38.401 38.401 40.978 -2.577 RESID 20 (I): H 6.909 6.909 8.368 -1.459 RESID 21 (S): N 117.834 117.834 119.987 -2.153 RESID 21 (S): HA 4.796 4.796 4.777 0.019 RESID 21 (S): CA 54.907 54.907 59.536 -4.629 RESID 21 (S): CB 61.426 61.426 64.317 -2.891 RESID 21 (S): H 8.738 8.738 8.461 0.277 RESID 22 (F): N 116.177 116.177 116.694 -0.517 RESID 22 (F): HA 4.665 4.665 5.022 -0.357 RESID 22 (F): CA 53.807 53.807 56.033 -2.226 RESID 22 (F): CB 38.324 38.324 40.641 -2.317 RESID 22 (F): H 8.860 8.860 8.743 0.117 RESID 23 (L): N 121.283 121.283 119.922 1.361 RESID 23 (L): HA 4.611 4.611 4.776 -0.165 RESID 23 (L): CA 49.953 49.953 52.981 -3.029 RESID 23 (L): CB 41.634 41.634 44.963 -3.329 RESID 23 (L): H 8.681 8.681 8.764 -0.083 RESID 24 (K): N 119.660 119.660 120.924 -1.264 RESID 24 (K): HA 3.322 3.322 4.134 -0.812 RESID 24 (K): CA 56.428 56.428 57.617 -1.189 RESID 24 (K): CB 29.987 29.987 32.305 -2.318 RESID 24 (K): H 8.076 8.076 8.379 -0.303 RESID 25 (G): N 115.402 115.402 115.737 -0.335 RESID 25 (G): CA 42.313 42.313 44.631 -2.318 RESID 25 (G): H 8.569 8.569 8.793 -0.223 RESID 26 (D): N 122.287 122.287 119.684 2.603 RESID 26 (D): HA 4.307 4.307 5.119 -0.812 RESID 26 (D): CA 53.273 53.273 53.330 -0.057 RESID 26 (D): CB 37.932 37.932 44.246 -6.314 RESID 26 (D): H 7.847 7.847 7.704 0.143 RESID 27 (M): N 119.570 119.570 117.490 2.080 RESID 27 (M): HA 5.070 5.070 4.761 0.309 RESID 27 (M): CA 50.485 50.485 54.642 -4.157 RESID 27 (M): CB 32.786 32.786 37.331 -4.545 RESID 27 (M): H 8.117 8.117 8.289 -0.172 RESID 28 (F): N 116.911 116.911 117.047 -0.136 RESID 28 (F): HA 5.659 5.659 5.490 0.169 RESID 28 (F): CA 52.237 52.237 55.802 -3.565 RESID 28 (F): CB 39.127 39.127 43.062 -3.934 RESID 28 (F): H 8.909 8.909 9.139 -0.230 RESID 29 (I): N 118.126 118.126 116.816 1.310 RESID 29 (I): HA 4.554 4.554 4.700 -0.146 RESID 29 (I): CA 56.548 56.548 59.581 -3.033 RESID 29 (I): CB 37.618 37.618 40.402 -2.784 RESID 29 (I): H 8.060 8.060 8.681 -0.621 RESID 30 (V): N 125.411 125.411 124.795 0.616 RESID 30 (V): HA 3.864 3.864 3.870 -0.006 RESID 30 (V): CA 59.874 59.874 63.822 -3.948 RESID 30 (V): CB 29.863 29.863 31.823 -1.960 RESID 30 (V): H 8.331 8.331 8.178 0.153 RESID 31 (H): N 127.208 127.208 127.477 -0.269 RESID 31 (H): HA 4.698 4.698 4.880 -0.182 RESID 31 (H): CA 54.672 54.672 57.331 -2.659 RESID 31 (H): CB 28.040 28.040 33.042 -5.002 RESID 31 (H): H 9.289 9.289 9.120 0.169 RESID 32 (N): N 112.446 112.446 117.254 -4.808 RESID 32 (N): HA 4.950 4.950 4.953 -0.003 RESID 32 (N): CA 50.672 50.672 52.867 -2.195 RESID 32 (N): CB 39.290 39.290 41.534 -2.244 RESID 32 (N): H 7.866 7.866 8.183 -0.317 RESID 33 (E): N 123.553 123.553 121.369 2.184 RESID 33 (E): HA 4.405 4.405 4.656 -0.251 RESID 33 (E): CA 54.104 54.104 56.044 -1.940 RESID 33 (E): CB 27.678 27.678 31.312 -3.634 RESID 33 (E): H 8.723 8.723 8.687 0.036 RESID 34 (L): N 125.739 125.739 125.166 0.573 RESID 34 (L): HA 4.650 4.650 4.644 0.006 RESID 34 (L): CA 51.344 51.344 53.650 -2.306 RESID 34 (L): CB 39.813 39.813 44.057 -4.244 RESID 34 (L): H 8.488 8.488 8.377 0.111 RESID 35 (E): N 117.915 117.915 119.075 -1.160 RESID 35 (E): HA 4.289 4.289 4.573 -0.284 RESID 35 (E): CA 54.432 54.432 56.487 -2.055 RESID 35 (E): CB 27.756 27.756 30.364 -2.608 RESID 35 (E): H 8.174 8.174 8.528 -0.354 RESID 36 (D): N 116.640 116.640 120.048 -3.408 RESID 36 (D): HA 4.363 4.363 4.855 -0.492 RESID 36 (D): CA 52.392 52.392 53.973 -1.581 RESID 36 (D): CB 37.268 37.268 41.041 -3.773 RESID 36 (D): H 8.755 8.755 8.376 0.379 RESID 37 (G): N 104.775 104.775 106.666 -1.891 RESID 37 (G): CA 43.066 43.066 45.013 -1.947 RESID 37 (G): H 8.235 8.235 8.214 0.021 RESID 38 (W): N 119.789 119.789 119.928 -0.139 RESID 38 (W): HA 4.952 4.952 5.431 -0.479 RESID 38 (W): CA 54.689 54.689 55.601 -0.912 RESID 38 (W): CB 28.348 28.348 32.329 -3.981 RESID 38 (W): H 7.331 7.331 7.795 -0.464 RESID 39 (M): N 118.460 118.460 117.977 0.483 RESID 39 (M): HA 4.941 4.941 4.963 -0.022 RESID 39 (M): CA 52.194 52.194 54.918 -2.724 RESID 39 (M): CB 35.101 35.101 37.480 -2.378 RESID 39 (M): H 9.330 9.330 8.865 0.465 RESID 40 (W): N 123.201 123.201 124.919 -1.718 RESID 40 (W): HA 5.068 5.068 5.177 -0.109 RESID 40 (W): CA 54.321 54.321 57.944 -3.623 RESID 40 (W): CB 27.857 27.857 31.621 -3.764 RESID 40 (W): H 8.777 8.777 8.510 0.267 RESID 41 (V): N 120.754 120.754 119.172 1.582 RESID 41 (V): HA 5.447 5.447 5.480 -0.033 RESID 41 (V): CA 56.711 56.711 58.863 -2.152 RESID 41 (V): CB 34.428 34.428 35.078 -0.650 RESID 41 (V): H 8.755 8.755 8.591 0.164 RESID 42 (T): N 112.967 112.967 116.196 -3.229 RESID 42 (T): HA 4.999 4.999 5.048 -0.049 RESID 42 (T): CA 59.763 59.763 61.822 -2.059 RESID 42 (T): CB 68.696 68.696 70.944 -2.248 RESID 42 (T): H 8.142 8.142 8.162 -0.020 RESID 43 (N): N 124.680 124.680 122.954 1.726 RESID 43 (N): HA 4.409 4.409 5.003 -0.594 RESID 43 (N): CA 50.340 50.340 52.501 -2.161 RESID 43 (N): CB 36.786 36.786 40.112 -3.326 RESID 43 (N): H 8.848 8.848 8.817 0.031 RESID 44 (L): N 126.753 126.753 120.159 6.594 RESID 44 (L): HA 4.049 4.049 4.400 -0.351 RESID 44 (L): CA 54.255 54.255 56.898 -2.643 RESID 44 (L): CB 38.647 38.647 41.997 -3.350 RESID 44 (L): H 8.841 8.841 7.953 0.888 RESID 45 (R): N 119.154 119.154 119.947 -0.793 RESID 45 (R): HA 4.155 4.155 4.072 0.083 RESID 45 (R): CA 56.319 56.319 58.707 -2.388 RESID 45 (R): CB 27.552 27.552 29.915 -2.363 RESID 45 (R): H 8.452 8.452 7.912 0.540 RESID 46 (T): N 105.128 105.128 110.431 -5.303 RESID 46 (T): HA 4.180 4.180 4.368 -0.188 RESID 46 (T): CA 58.368 58.368 61.324 -2.956 RESID 46 (T): CB 67.991 67.991 68.876 -0.885 RESID 46 (T): H 6.842 6.842 7.433 -0.591 RESID 47 (D): N 120.147 120.147 121.311 -1.164 RESID 47 (D): HA 4.273 4.273 4.368 -0.095 RESID 47 (D): CA 53.593 53.593 55.509 -1.916 RESID 47 (D): CB 37.748 37.748 40.725 -2.977 RESID 47 (D): H 8.650 8.650 7.810 0.840 RESID 48 (E): N 117.574 117.574 115.977 1.597 RESID 48 (E): HA 4.294 4.294 4.172 0.122 RESID 48 (E): CA 53.743 53.743 57.111 -3.368 RESID 48 (E): CB 29.503 29.503 30.184 -0.681 RESID 48 (E): H 7.454 7.454 8.016 -0.562 RESID 49 (Q): N 119.154 119.154 122.002 -2.848 RESID 49 (Q): HA 5.649 5.649 5.099 0.550 RESID 49 (Q): CA 50.614 50.614 54.553 -3.939 RESID 49 (Q): CB 29.447 29.447 33.436 -3.989 RESID 49 (Q): H 8.314 8.314 8.356 -0.042 RESID 50 (G): N 108.506 108.506 107.137 1.369 RESID 50 (G): CA 42.255 42.255 44.322 -2.067 RESID 50 (G): H 7.795 7.795 7.658 0.137 RESID 51 (L): N 119.484 119.484 120.890 -1.406 RESID 51 (L): HA 5.378 5.378 5.286 0.092 RESID 51 (L): CA 51.274 51.274 53.538 -2.264 RESID 51 (L): CB 43.574 43.574 44.676 -1.103 RESID 51 (L): H 7.748 7.748 7.900 -0.152 RESID 52 (I): N 114.127 114.127 115.243 -1.116 RESID 52 (I): HA 4.645 4.645 4.734 -0.089 RESID 52 (I): CA 57.340 57.340 59.809 -2.469 RESID 52 (I): CB 39.906 39.906 41.218 -1.312 RESID 52 (I): H 8.802 8.802 8.706 0.096 RESID 53 (V): N 120.370 120.370 122.695 -2.325 RESID 53 (V): HA 4.018 4.018 3.855 0.163 RESID 53 (V): CA 56.467 56.467 59.960 -3.493 RESID 53 (V): CB 30.327 30.327 33.119 -2.792 RESID 53 (V): H 7.495 7.495 7.984 -0.489 RESID 54 (E): N 122.759 122.759 127.532 -4.773 RESID 54 (E): HA 3.590 3.590 3.981 -0.391 RESID 54 (E): CA 55.564 55.564 58.438 -2.874 RESID 54 (E): CB 26.426 26.426 29.176 -2.750 RESID 54 (E): H 8.104 8.104 8.752 -0.648 RESID 55 (D): N 114.708 114.708 120.056 -5.348 RESID 55 (D): HA 4.204 4.204 4.410 -0.206 RESID 55 (D): CA 53.286 53.286 56.703 -3.417 RESID 55 (D): CB 38.115 38.115 40.866 -2.751 RESID 55 (D): H 7.394 7.394 8.384 -0.990 RESID 56 (L): N 116.100 116.100 117.769 -1.669 RESID 56 (L): HA 4.398 4.398 4.710 -0.312 RESID 56 (L): CA 51.899 51.899 54.367 -2.468 RESID 56 (L): CB 39.564 39.564 43.624 -4.060 RESID 56 (L): H 7.121 7.121 7.375 -0.254 RESID 57 (V): N 109.850 109.850 115.029 -5.179 RESID 57 (V): HA 5.381 5.381 5.057 0.324 RESID 57 (V): CA 55.560 55.560 58.402 -2.842 RESID 57 (V): CB 33.744 33.744 35.051 -1.307 RESID 57 (V): H 7.438 7.438 7.302 0.136 RESID 58 (E): N 116.558 116.558 119.748 -3.190 RESID 58 (E): HA 4.835 4.835 4.700 0.135 RESID 58 (E): CA 50.156 50.156 53.700 -3.544 RESID 58 (E): CB 30.354 30.354 32.302 -1.948 RESID 58 (E): H 8.886 8.886 8.802 0.084 RESID 59 (E): N 121.900 121.900 121.460 0.440 RESID 59 (E): HA 4.229 4.229 4.162 0.067 RESID 59 (E): CA 54.417 54.417 56.860 -2.443 RESID 59 (E): CB 27.517 27.517 28.358 -0.841 RESID 59 (E): H 8.659 8.659 8.730 -0.071 RESID 60 (V): N 122.505 122.505 122.093 0.412 RESID 60 (V): HA 4.087 4.087 4.003 0.084 RESID 60 (V): CA 59.466 59.466 62.898 -3.432 RESID 60 (V): CB 30.306 30.306 33.529 -3.223 RESID 60 (V): H 8.069 8.069 8.033 0.036 RESID 61 (G): N 112.799 112.799 110.390 2.409 RESID 61 (G): CA 42.709 42.709 44.843 -2.134 RESID 61 (G): H 8.383 8.383 8.386 -0.003 N HA C CA CB H RESID 4 (R): 0.600 0.640 ----- -3.022 -3.616 -0.110 RESID 5 (V): -1.641 0.088 ----- -3.900 -2.181 -0.752 RESID 6 (R): -1.504 0.587 ----- -2.906 -1.541 0.704 RESID 7 (A): -1.026 -0.094 ----- -0.725 -2.473 0.637 RESID 8 (I): 4.611 -0.278 ----- -1.456 -1.744 0.326 RESID 9 (L): 1.709 -0.434 ----- -2.244 -0.675 0.017 RESID 10 (P): ----- -0.099 ----- -3.026 -2.351 ----- RESID 11 (Y): -1.971 -0.316 ----- -1.252 -1.325 -0.987 RESID 12 (T): 3.553 -0.188 ----- -2.819 -2.768 -0.725 RESID 13 (K): -4.365 -0.629 ----- -2.090 -2.942 0.039 RESID 14 (V): 1.768 -0.099 ----- -3.054 -2.069 -0.840 RESID 15 (P): ----- -0.263 ----- -2.332 -2.556 ----- RESID 16 (D): 0.289 -0.119 ----- -2.034 -3.708 -0.131 RESID 17 (T): -4.710 0.199 ----- -2.655 -0.703 -0.144 RESID 18 (D): -2.843 0.239 ----- -2.076 -2.499 0.208 RESID 19 (E): 0.248 0.402 ----- -2.618 -1.208 -0.103 RESID 20 (I): -8.076 0.257 ----- -3.830 -2.577 -1.459 RESID 21 (S): -2.153 0.019 ----- -4.629 -2.891 0.277 RESID 22 (F): -0.517 -0.357 ----- -2.226 -2.317 0.117 RESID 23 (L): 1.361 -0.165 ----- -3.029 -3.329 -0.083 RESID 24 (K): -1.264 -0.812 ----- -1.189 -2.318 -0.303 RESID 25 (G): -0.335 ----- ----- -2.318 ----- -0.223 RESID 26 (D): 2.603 -0.812 ----- -0.057 -6.314 0.143 RESID 27 (M): 2.080 0.309 ----- -4.157 -4.545 -0.172 RESID 28 (F): -0.136 0.169 ----- -3.565 -3.934 -0.230 RESID 29 (I): 1.310 -0.146 ----- -3.033 -2.784 -0.621 RESID 30 (V): 0.616 -0.006 ----- -3.948 -1.960 0.153 RESID 31 (H): -0.269 -0.182 ----- -2.659 -5.002 0.169 RESID 32 (N): -4.808 -0.003 ----- -2.195 -2.244 -0.317 RESID 33 (E): 2.184 -0.251 ----- -1.940 -3.634 0.036 RESID 34 (L): 0.573 0.006 ----- -2.306 -4.244 0.111 RESID 35 (E): -1.160 -0.284 ----- -2.055 -2.608 -0.354 RESID 36 (D): -3.408 -0.492 ----- -1.581 -3.773 0.379 RESID 37 (G): -1.891 ----- ----- -1.947 ----- 0.021 RESID 38 (W): -0.139 -0.479 ----- -0.912 -3.981 -0.464 RESID 39 (M): 0.483 -0.022 ----- -2.724 -2.378 0.465 RESID 40 (W): -1.718 -0.109 ----- -3.623 -3.764 0.267 RESID 41 (V): 1.582 -0.033 ----- -2.152 -0.650 0.164 RESID 42 (T): -3.229 -0.049 ----- -2.059 -2.248 -0.020 RESID 43 (N): 1.726 -0.594 ----- -2.161 -3.326 0.031 RESID 44 (L): 6.594 -0.351 ----- -2.643 -3.350 0.888 RESID 45 (R): -0.793 0.083 ----- -2.388 -2.363 0.540 RESID 46 (T): -5.303 -0.188 ----- -2.956 -0.885 -0.591 RESID 47 (D): -1.164 -0.095 ----- -1.916 -2.977 0.840 RESID 48 (E): 1.597 0.122 ----- -3.368 -0.681 -0.562 RESID 49 (Q): -2.848 0.550 ----- -3.939 -3.989 -0.042 RESID 50 (G): 1.369 ----- ----- -2.067 ----- 0.137 RESID 51 (L): -1.406 0.092 ----- -2.264 -1.103 -0.152 RESID 52 (I): -1.116 -0.089 ----- -2.469 -1.312 0.096 RESID 53 (V): -2.325 0.163 ----- -3.493 -2.792 -0.489 RESID 54 (E): -4.773 -0.391 ----- -2.874 -2.750 -0.648 RESID 55 (D): -5.348 -0.206 ----- -3.417 -2.751 -0.990 RESID 56 (L): -1.669 -0.312 ----- -2.468 -4.060 -0.254 RESID 57 (V): -5.179 0.324 ----- -2.842 -1.307 0.136 RESID 58 (E): -3.190 0.135 ----- -3.544 -1.948 0.084 RESID 59 (E): 0.440 0.067 ----- -2.443 -0.841 -0.071 RESID 60 (V): 0.412 0.084 ----- -3.432 -3.223 0.036 RESID 61 (G): 2.409 ----- ----- -2.134 ----- -0.003 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 57 Average Difference: 0.724 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 55 Average Difference: 0.084 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.696 ppm Count: 59 Average Difference: 2.548 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 2.856 ppm Count: 55 Average Difference: 2.597 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 57 Average Difference: 0.077 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 116.921 6.251 RESID 3 (R): HA 4.298 4.298 4.981 -0.683 RESID 3 (R): CA 54.177 54.177 54.536 -0.359 RESID 3 (R): CB 29.313 29.313 32.190 -2.877 RESID 3 (R): H 8.600 8.600 7.827 0.773 RESID 4 (R): N 122.811 122.811 117.695 5.116 RESID 4 (R): HA 5.445 5.445 4.903 0.542 RESID 4 (R): CA 51.948 51.948 54.933 -2.985 RESID 4 (R): CB 30.814 30.814 33.422 -2.608 RESID 4 (R): H 8.458 8.458 8.077 0.381 RESID 5 (V): N 112.133 112.133 114.158 -2.025 RESID 5 (V): HA 5.084 5.084 4.946 0.138 RESID 5 (V): CA 55.894 55.894 59.458 -3.563 RESID 5 (V): CB 33.614 33.614 35.166 -1.552 RESID 5 (V): H 8.173 8.173 8.861 -0.688 RESID 6 (R): N 120.981 120.981 121.242 -0.261 RESID 6 (R): HA 5.615 5.615 4.808 0.807 RESID 6 (R): CA 50.883 50.883 53.235 -2.352 RESID 6 (R): CB 32.664 32.664 33.553 -0.889 RESID 6 (R): H 9.102 9.102 8.791 0.311 RESID 7 (A): N 127.309 127.309 129.728 -2.419 RESID 7 (A): HA 4.825 4.825 4.771 0.054 RESID 7 (A): CA 50.010 50.010 52.163 -2.153 RESID 7 (A): CB 18.560 18.560 19.872 -1.312 RESID 7 (A): H 9.300 9.300 8.928 0.372 RESID 8 (I): N 119.944 119.944 118.983 0.961 RESID 8 (I): HA 4.293 4.293 4.594 -0.301 RESID 8 (I): CA 59.073 59.073 61.325 -2.252 RESID 8 (I): CB 36.125 36.125 38.316 -2.191 RESID 8 (I): H 9.095 9.095 8.994 0.101 RESID 9 (L): N 123.267 123.267 120.610 2.657 RESID 9 (L): HA 4.549 4.549 4.927 -0.378 RESID 9 (L): CA 49.936 49.936 52.315 -2.379 RESID 9 (L): CB 44.882 44.882 45.559 -0.678 RESID 9 (L): H 7.738 7.738 7.630 0.108 RESID 10 (P): HA 4.534 4.534 5.029 -0.495 RESID 10 (P): CA 59.146 59.146 62.092 -2.946 RESID 10 (P): CB 30.365 30.365 32.599 -2.234 RESID 11 (Y): N 117.178 117.178 119.195 -2.017 RESID 11 (Y): HA 4.070 4.070 4.449 -0.379 RESID 11 (Y): CA 56.303 56.303 57.108 -0.805 RESID 11 (Y): CB 39.864 39.864 41.676 -1.812 RESID 11 (Y): H 7.754 7.754 8.509 -0.755 RESID 12 (T): N 125.004 125.004 117.473 7.531 RESID 12 (T): HA 4.224 4.224 4.477 -0.253 RESID 12 (T): CA 57.833 57.833 59.505 -1.672 RESID 12 (T): CB 66.962 66.962 69.394 -2.432 RESID 12 (T): H 7.149 7.149 7.078 0.071 RESID 13 (K): N 123.175 123.175 127.678 -4.503 RESID 13 (K): HA 4.148 4.148 4.306 -0.158 RESID 13 (K): CA 52.749 52.749 56.475 -3.726 RESID 13 (K): CB 30.350 30.350 32.886 -2.536 RESID 13 (K): H 8.121 8.121 8.410 -0.289 RESID 14 (V): N 126.091 126.091 122.186 3.905 RESID 14 (V): HA 4.048 4.048 4.264 -0.216 RESID 14 (V): CA 58.059 58.059 60.127 -2.068 RESID 14 (V): CB 29.394 29.394 31.739 -2.345 RESID 14 (V): H 8.061 8.061 8.590 -0.529 RESID 15 (P): HA 4.120 4.120 4.438 -0.318 RESID 15 (P): CA 61.050 61.050 63.941 -2.891 RESID 15 (P): CB 29.695 29.695 31.991 -2.296 RESID 16 (D): N 115.188 115.188 118.275 -3.087 RESID 16 (D): HA 4.287 4.287 4.413 -0.126 RESID 16 (D): CA 53.189 53.189 55.307 -2.118 RESID 16 (D): CB 36.311 36.311 40.500 -4.189 RESID 16 (D): H 8.808 8.808 8.909 -0.101 RESID 17 (T): N 106.185 106.185 109.740 -3.555 RESID 17 (T): HA 4.704 4.704 4.627 0.077 RESID 17 (T): CA 58.069 58.069 60.339 -2.269 RESID 17 (T): CB 70.764 70.764 71.165 -0.401 RESID 17 (T): H 7.264 7.264 7.476 -0.212 RESID 18 (D): N 117.426 117.426 117.751 -0.325 RESID 18 (D): HA 4.963 4.963 4.595 0.368 RESID 18 (D): CA 51.920 51.920 55.434 -3.514 RESID 18 (D): CB 38.059 38.059 40.709 -2.650 RESID 18 (D): H 8.855 8.855 8.526 0.329 RESID 19 (E): N 119.666 119.666 117.976 1.690 RESID 19 (E): HA 4.694 4.694 4.346 0.348 RESID 19 (E): CA 54.515 54.515 56.103 -1.588 RESID 19 (E): CB 29.535 29.535 30.190 -0.655 RESID 19 (E): H 7.603 7.603 7.378 0.225 RESID 20 (I): N 109.127 109.127 116.050 -6.923 RESID 20 (I): HA 4.853 4.853 4.623 0.230 RESID 20 (I): CA 56.257 56.257 59.721 -3.464 RESID 20 (I): CB 38.401 38.401 39.875 -1.474 RESID 20 (I): H 6.909 6.909 7.841 -0.932 RESID 21 (S): N 117.834 117.834 120.329 -2.495 RESID 21 (S): HA 4.796 4.796 4.698 0.098 RESID 21 (S): CA 54.907 54.907 59.542 -4.635 RESID 21 (S): CB 61.426 61.426 63.743 -2.317 RESID 21 (S): H 8.738 8.738 8.453 0.285 RESID 22 (F): N 116.177 116.177 116.241 -0.064 RESID 22 (F): HA 4.665 4.665 5.045 -0.380 RESID 22 (F): CA 53.807 53.807 56.758 -2.951 RESID 22 (F): CB 38.324 38.324 40.700 -2.376 RESID 22 (F): H 8.860 8.860 8.637 0.223 RESID 23 (L): N 121.283 121.283 119.976 1.307 RESID 23 (L): HA 4.611 4.611 4.802 -0.191 RESID 23 (L): CA 49.953 49.953 53.324 -3.371 RESID 23 (L): CB 41.634 41.634 46.478 -4.845 RESID 23 (L): H 8.681 8.681 8.670 0.011 RESID 24 (K): N 119.660 119.660 121.400 -1.740 RESID 24 (K): HA 3.322 3.322 3.928 -0.606 RESID 24 (K): CA 56.428 56.428 58.210 -1.782 RESID 24 (K): CB 29.987 29.987 32.500 -2.513 RESID 24 (K): H 8.076 8.076 8.473 -0.397 RESID 25 (G): N 115.402 115.402 114.425 0.977 RESID 25 (G): CA 42.313 42.313 45.104 -2.791 RESID 25 (G): H 8.569 8.569 8.828 -0.259 RESID 26 (D): N 122.287 122.287 121.427 0.860 RESID 26 (D): HA 4.307 4.307 4.691 -0.384 RESID 26 (D): CA 53.273 53.273 54.877 -1.604 RESID 26 (D): CB 37.932 37.932 41.531 -3.599 RESID 26 (D): H 7.847 7.847 7.550 0.297 RESID 27 (M): N 119.570 119.570 116.283 3.287 RESID 27 (M): HA 5.070 5.070 4.773 0.297 RESID 27 (M): CA 50.485 50.485 54.411 -3.926 RESID 27 (M): CB 32.786 32.786 37.332 -4.546 RESID 27 (M): H 8.117 8.117 8.263 -0.146 RESID 28 (F): N 116.911 116.911 117.634 -0.723 RESID 28 (F): HA 5.659 5.659 5.652 0.007 RESID 28 (F): CA 52.237 52.237 55.555 -3.318 RESID 28 (F): CB 39.127 39.127 43.196 -4.069 RESID 28 (F): H 8.909 8.909 8.738 0.171 RESID 29 (I): N 118.126 118.126 117.744 0.382 RESID 29 (I): HA 4.554 4.554 4.612 -0.058 RESID 29 (I): CA 56.548 56.548 59.654 -3.106 RESID 29 (I): CB 37.618 37.618 40.557 -2.939 RESID 29 (I): H 8.060 8.060 8.481 -0.421 RESID 30 (V): N 125.411 125.411 126.788 -1.377 RESID 30 (V): HA 3.864 3.864 3.894 -0.030 RESID 30 (V): CA 59.874 59.874 63.854 -3.980 RESID 30 (V): CB 29.863 29.863 31.449 -1.586 RESID 30 (V): H 8.331 8.331 7.996 0.335 RESID 31 (H): N 127.208 127.208 128.544 -1.336 RESID 31 (H): HA 4.698 4.698 4.915 -0.217 RESID 31 (H): CA 54.672 54.672 57.013 -2.341 RESID 31 (H): CB 28.040 28.040 32.233 -4.193 RESID 31 (H): H 9.289 9.289 9.075 0.214 RESID 32 (N): N 112.446 112.446 116.299 -3.853 RESID 32 (N): HA 4.950 4.950 4.993 -0.043 RESID 32 (N): CA 50.672 50.672 53.022 -2.350 RESID 32 (N): CB 39.290 39.290 41.890 -2.600 RESID 32 (N): H 7.866 7.866 8.009 -0.143 RESID 33 (E): N 123.553 123.553 120.291 3.262 RESID 33 (E): HA 4.405 4.405 4.698 -0.293 RESID 33 (E): CA 54.104 54.104 55.941 -1.837 RESID 33 (E): CB 27.678 27.678 32.008 -4.330 RESID 33 (E): H 8.723 8.723 8.648 0.075 RESID 34 (L): N 125.739 125.739 124.692 1.047 RESID 34 (L): HA 4.650 4.650 4.711 -0.061 RESID 34 (L): CA 51.344 51.344 53.502 -2.158 RESID 34 (L): CB 39.813 39.813 43.849 -4.036 RESID 34 (L): H 8.488 8.488 8.283 0.205 RESID 35 (E): N 117.915 117.915 120.002 -2.087 RESID 35 (E): HA 4.289 4.289 4.569 -0.280 RESID 35 (E): CA 54.432 54.432 56.495 -2.063 RESID 35 (E): CB 27.756 27.756 30.268 -2.512 RESID 35 (E): H 8.174 8.174 8.581 -0.407 RESID 36 (D): N 116.640 116.640 120.873 -4.233 RESID 36 (D): HA 4.363 4.363 4.819 -0.456 RESID 36 (D): CA 52.392 52.392 54.499 -2.107 RESID 36 (D): CB 37.268 37.268 41.289 -4.021 RESID 36 (D): H 8.755 8.755 8.553 0.202 RESID 37 (G): N 104.775 104.775 106.430 -1.655 RESID 37 (G): CA 43.066 43.066 45.430 -2.364 RESID 37 (G): H 8.235 8.235 8.446 -0.211 RESID 38 (W): N 119.789 119.789 119.293 0.496 RESID 38 (W): HA 4.952 4.952 5.300 -0.348 RESID 38 (W): CA 54.689 54.689 55.300 -0.611 RESID 38 (W): CB 28.348 28.348 32.839 -4.491 RESID 38 (W): H 7.331 7.331 7.602 -0.271 RESID 39 (M): N 118.460 118.460 118.272 0.188 RESID 39 (M): HA 4.941 4.941 4.996 -0.055 RESID 39 (M): CA 52.194 52.194 54.836 -2.642 RESID 39 (M): CB 35.101 35.101 37.071 -1.970 RESID 39 (M): H 9.330 9.330 8.962 0.368 RESID 40 (W): N 123.201 123.201 126.276 -3.075 RESID 40 (W): HA 5.068 5.068 4.897 0.171 RESID 40 (W): CA 54.321 54.321 58.774 -4.453 RESID 40 (W): CB 27.857 27.857 30.913 -3.056 RESID 40 (W): H 8.777 8.777 8.533 0.244 RESID 41 (V): N 120.754 120.754 119.358 1.396 RESID 41 (V): HA 5.447 5.447 5.423 0.024 RESID 41 (V): CA 56.711 56.711 59.203 -2.492 RESID 41 (V): CB 34.428 34.428 35.367 -0.939 RESID 41 (V): H 8.755 8.755 8.452 0.303 RESID 42 (T): N 112.967 112.967 115.037 -2.070 RESID 42 (T): HA 4.999 4.999 4.762 0.237 RESID 42 (T): CA 59.763 59.763 61.469 -1.706 RESID 42 (T): CB 68.696 68.696 70.727 -2.031 RESID 42 (T): H 8.142 8.142 7.951 0.191 RESID 43 (N): N 124.680 124.680 122.687 1.993 RESID 43 (N): HA 4.409 4.409 5.225 -0.816 RESID 43 (N): CA 50.340 50.340 51.888 -1.548 RESID 43 (N): CB 36.786 36.786 39.304 -2.518 RESID 43 (N): H 8.848 8.848 8.912 -0.065 RESID 44 (L): N 126.753 126.753 127.170 -0.417 RESID 44 (L): HA 4.049 4.049 4.288 -0.239 RESID 44 (L): CA 54.255 54.255 56.519 -2.264 RESID 44 (L): CB 38.647 38.647 41.259 -2.612 RESID 44 (L): H 8.841 8.841 8.338 0.503 RESID 45 (R): N 119.154 119.154 120.738 -1.584 RESID 45 (R): HA 4.155 4.155 4.150 0.005 RESID 45 (R): CA 56.319 56.319 58.773 -2.454 RESID 45 (R): CB 27.552 27.552 31.098 -3.546 RESID 45 (R): H 8.452 8.452 8.375 0.077 RESID 46 (T): N 105.128 105.128 105.215 -0.087 RESID 46 (T): HA 4.180 4.180 4.502 -0.322 RESID 46 (T): CA 58.368 58.368 61.491 -3.123 RESID 46 (T): CB 67.991 67.991 71.216 -3.225 RESID 46 (T): H 6.842 6.842 7.582 -0.740 RESID 47 (D): N 120.147 120.147 120.446 -0.299 RESID 47 (D): HA 4.273 4.273 4.355 -0.082 RESID 47 (D): CA 53.593 53.593 56.118 -2.525 RESID 47 (D): CB 37.748 37.748 40.015 -2.267 RESID 47 (D): H 8.650 8.650 8.354 0.296 RESID 48 (E): N 117.574 117.574 119.836 -2.262 RESID 48 (E): HA 4.294 4.294 4.144 0.150 RESID 48 (E): CA 53.743 53.743 57.020 -3.277 RESID 48 (E): CB 29.503 29.503 29.945 -0.442 RESID 48 (E): H 7.454 7.454 7.926 -0.472 RESID 49 (Q): N 119.154 119.154 123.302 -4.148 RESID 49 (Q): HA 5.649 5.649 4.644 1.005 RESID 49 (Q): CA 50.614 50.614 56.106 -5.492 RESID 49 (Q): CB 29.447 29.447 30.346 -0.899 RESID 49 (Q): H 8.314 8.314 8.553 -0.239 RESID 50 (G): N 108.506 108.506 105.104 3.402 RESID 50 (G): CA 42.255 42.255 44.112 -1.857 RESID 50 (G): H 7.795 7.795 7.761 0.034 RESID 51 (L): N 119.484 119.484 120.782 -1.298 RESID 51 (L): HA 5.378 5.378 4.902 0.476 RESID 51 (L): CA 51.274 51.274 53.928 -2.654 RESID 51 (L): CB 43.574 43.574 44.293 -0.719 RESID 51 (L): H 7.748 7.748 7.955 -0.207 RESID 52 (I): N 114.127 114.127 117.028 -2.901 RESID 52 (I): HA 4.645 4.645 4.777 -0.132 RESID 52 (I): CA 57.340 57.340 59.603 -2.263 RESID 52 (I): CB 39.906 39.906 41.147 -1.241 RESID 52 (I): H 8.802 8.802 8.358 0.444 RESID 53 (V): N 120.370 120.370 122.690 -2.320 RESID 53 (V): HA 4.018 4.018 3.613 0.405 RESID 53 (V): CA 56.467 56.467 60.226 -3.759 RESID 53 (V): CB 30.327 30.327 32.768 -2.441 RESID 53 (V): H 7.495 7.495 8.105 -0.610 RESID 54 (E): N 122.759 122.759 127.920 -5.161 RESID 54 (E): HA 3.590 3.590 3.963 -0.373 RESID 54 (E): CA 55.564 55.564 58.767 -3.203 RESID 54 (E): CB 26.426 26.426 29.220 -2.794 RESID 54 (E): H 8.104 8.104 8.510 -0.406 RESID 55 (D): N 114.708 114.708 120.291 -5.583 RESID 55 (D): HA 4.204 4.204 4.355 -0.151 RESID 55 (D): CA 53.286 53.286 56.439 -3.153 RESID 55 (D): CB 38.115 38.115 40.683 -2.568 RESID 55 (D): H 7.394 7.394 8.387 -0.993 RESID 56 (L): N 116.100 116.100 116.857 -0.757 RESID 56 (L): HA 4.398 4.398 4.689 -0.291 RESID 56 (L): CA 51.899 51.899 54.264 -2.365 RESID 56 (L): CB 39.564 39.564 43.400 -3.836 RESID 56 (L): H 7.121 7.121 7.306 -0.185 RESID 57 (V): N 109.850 109.850 114.092 -4.242 RESID 57 (V): HA 5.381 5.381 5.170 0.211 RESID 57 (V): CA 55.560 55.560 58.842 -3.282 RESID 57 (V): CB 33.744 33.744 35.389 -1.645 RESID 57 (V): H 7.438 7.438 7.429 0.009 RESID 58 (E): N 116.558 116.558 121.579 -5.021 RESID 58 (E): HA 4.835 4.835 4.647 0.188 RESID 58 (E): CA 50.156 50.156 53.949 -3.793 RESID 58 (E): CB 30.354 30.354 32.925 -2.571 RESID 58 (E): H 8.886 8.886 8.760 0.126 RESID 59 (E): N 121.900 121.900 122.940 -1.040 RESID 59 (E): HA 4.229 4.229 4.235 -0.006 RESID 59 (E): CA 54.417 54.417 57.111 -2.694 RESID 59 (E): CB 27.517 27.517 29.361 -1.844 RESID 59 (E): H 8.659 8.659 8.640 0.019 RESID 60 (V): N 122.505 122.505 123.451 -0.946 RESID 60 (V): HA 4.087 4.087 4.361 -0.274 RESID 60 (V): CA 59.466 59.466 60.103 -0.637 RESID 60 (V): CB 30.306 30.306 34.486 -4.180 RESID 60 (V): H 8.069 8.069 7.729 0.340 RESID 61 (G): N 112.799 112.799 114.927 -2.128 RESID 61 (G): CA 42.709 42.709 44.798 -2.090 RESID 61 (G): H 8.383 8.383 8.731 -0.348 N HA C CA CB H RESID 4 (R): 5.116 0.542 ----- -2.985 -2.608 0.381 RESID 5 (V): -2.025 0.138 ----- -3.563 -1.552 -0.688 RESID 6 (R): -0.261 0.807 ----- -2.352 -0.889 0.311 RESID 7 (A): -2.419 0.054 ----- -2.153 -1.312 0.372 RESID 8 (I): 0.961 -0.301 ----- -2.252 -2.191 0.101 RESID 9 (L): 2.657 -0.378 ----- -2.379 -0.678 0.108 RESID 10 (P): ----- -0.495 ----- -2.946 -2.234 ----- RESID 11 (Y): -2.017 -0.379 ----- -0.805 -1.812 -0.755 RESID 12 (T): 7.531 -0.253 ----- -1.672 -2.432 0.071 RESID 13 (K): -4.503 -0.158 ----- -3.726 -2.536 -0.289 RESID 14 (V): 3.905 -0.216 ----- -2.068 -2.345 -0.529 RESID 15 (P): ----- -0.318 ----- -2.891 -2.296 ----- RESID 16 (D): -3.087 -0.126 ----- -2.118 -4.189 -0.101 RESID 17 (T): -3.555 0.077 ----- -2.269 -0.401 -0.212 RESID 18 (D): -0.325 0.368 ----- -3.514 -2.650 0.329 RESID 19 (E): 1.690 0.348 ----- -1.588 -0.655 0.225 RESID 20 (I): -6.923 0.230 ----- -3.464 -1.474 -0.932 RESID 21 (S): -2.495 0.098 ----- -4.635 -2.317 0.285 RESID 22 (F): -0.064 -0.380 ----- -2.951 -2.376 0.223 RESID 23 (L): 1.307 -0.191 ----- -3.371 -4.845 0.011 RESID 24 (K): -1.740 -0.606 ----- -1.782 -2.513 -0.397 RESID 25 (G): 0.977 ----- ----- -2.791 ----- -0.259 RESID 26 (D): 0.860 -0.384 ----- -1.604 -3.599 0.297 RESID 27 (M): 3.287 0.297 ----- -3.926 -4.546 -0.146 RESID 28 (F): -0.723 0.007 ----- -3.318 -4.069 0.171 RESID 29 (I): 0.382 -0.058 ----- -3.106 -2.939 -0.421 RESID 30 (V): -1.377 -0.030 ----- -3.980 -1.586 0.335 RESID 31 (H): -1.336 -0.217 ----- -2.341 -4.193 0.214 RESID 32 (N): -3.853 -0.043 ----- -2.350 -2.600 -0.143 RESID 33 (E): 3.262 -0.293 ----- -1.837 -4.330 0.075 RESID 34 (L): 1.047 -0.061 ----- -2.158 -4.036 0.205 RESID 35 (E): -2.087 -0.280 ----- -2.063 -2.512 -0.407 RESID 36 (D): -4.233 -0.456 ----- -2.107 -4.021 0.202 RESID 37 (G): -1.655 ----- ----- -2.364 ----- -0.211 RESID 38 (W): 0.496 -0.348 ----- -0.611 -4.491 -0.271 RESID 39 (M): 0.188 -0.055 ----- -2.642 -1.970 0.368 RESID 40 (W): -3.075 0.171 ----- -4.453 -3.056 0.244 RESID 41 (V): 1.396 0.024 ----- -2.492 -0.939 0.303 RESID 42 (T): -2.070 0.237 ----- -1.706 -2.031 0.191 RESID 43 (N): 1.993 -0.816 ----- -1.548 -2.518 -0.065 RESID 44 (L): -0.417 -0.239 ----- -2.264 -2.612 0.503 RESID 45 (R): -1.584 0.005 ----- -2.454 -3.546 0.077 RESID 46 (T): -0.087 -0.322 ----- -3.123 -3.225 -0.740 RESID 47 (D): -0.299 -0.082 ----- -2.525 -2.267 0.296 RESID 48 (E): -2.262 0.150 ----- -3.277 -0.442 -0.472 RESID 49 (Q): -4.148 1.005 ----- -5.492 -0.899 -0.239 RESID 50 (G): 3.402 ----- ----- -1.857 ----- 0.034 RESID 51 (L): -1.298 0.476 ----- -2.654 -0.719 -0.207 RESID 52 (I): -2.901 -0.132 ----- -2.263 -1.241 0.444 RESID 53 (V): -2.320 0.405 ----- -3.759 -2.441 -0.610 RESID 54 (E): -5.161 -0.373 ----- -3.203 -2.794 -0.406 RESID 55 (D): -5.583 -0.151 ----- -3.153 -2.568 -0.993 RESID 56 (L): -0.757 -0.291 ----- -2.365 -3.836 -0.185 RESID 57 (V): -4.242 0.211 ----- -3.282 -1.645 0.009 RESID 58 (E): -5.021 0.188 ----- -3.793 -2.571 0.126 RESID 59 (E): -1.040 -0.006 ----- -2.694 -1.844 0.019 RESID 60 (V): -0.946 -0.274 ----- -0.637 -4.180 0.340 RESID 61 (G): -2.128 ----- ----- -2.090 ----- -0.348 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 57 Average Difference: 0.760 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 55 Average Difference: 0.065 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.785 ppm Count: 59 Average Difference: 2.612 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.750 ppm Count: 55 Average Difference: 2.499 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 57 Average Difference: 0.042 +/- 0.382 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 124.789 -1.617 RESID 3 (R): HA 4.298 4.298 4.624 -0.326 RESID 3 (R): CA 54.177 54.177 55.062 -0.885 RESID 3 (R): CB 29.313 29.313 31.566 -2.253 RESID 3 (R): H 8.600 8.600 8.662 -0.062 RESID 4 (R): N 122.811 122.811 124.964 -2.153 RESID 4 (R): HA 5.445 5.445 5.174 0.271 RESID 4 (R): CA 51.948 51.948 53.754 -1.806 RESID 4 (R): CB 30.814 30.814 33.233 -2.420 RESID 4 (R): H 8.458 8.458 8.584 -0.126 RESID 5 (V): N 112.133 112.133 113.348 -1.215 RESID 5 (V): HA 5.084 5.084 5.094 -0.010 RESID 5 (V): CA 55.894 55.894 59.036 -3.142 RESID 5 (V): CB 33.614 33.614 36.175 -2.561 RESID 5 (V): H 8.173 8.173 8.761 -0.588 RESID 6 (R): N 120.981 120.981 120.493 0.488 RESID 6 (R): HA 5.615 5.615 4.465 1.150 RESID 6 (R): CA 50.883 50.883 53.626 -2.743 RESID 6 (R): CB 32.664 32.664 33.803 -1.139 RESID 6 (R): H 9.102 9.102 8.615 0.487 RESID 7 (A): N 127.309 127.309 129.621 -2.312 RESID 7 (A): HA 4.825 4.825 4.547 0.278 RESID 7 (A): CA 50.010 50.010 51.754 -1.744 RESID 7 (A): CB 18.560 18.560 19.536 -0.976 RESID 7 (A): H 9.300 9.300 8.490 0.810 RESID 8 (I): N 119.944 119.944 119.229 0.715 RESID 8 (I): HA 4.293 4.293 4.629 -0.336 RESID 8 (I): CA 59.073 59.073 60.969 -1.896 RESID 8 (I): CB 36.125 36.125 38.340 -2.216 RESID 8 (I): H 9.095 9.095 8.549 0.546 RESID 9 (L): N 123.267 123.267 121.091 2.176 RESID 9 (L): HA 4.549 4.549 4.962 -0.413 RESID 9 (L): CA 49.936 49.936 51.899 -1.963 RESID 9 (L): CB 44.882 44.882 45.413 -0.531 RESID 9 (L): H 7.738 7.738 7.614 0.124 RESID 10 (P): HA 4.534 4.534 4.858 -0.324 RESID 10 (P): CA 59.146 59.146 62.385 -3.239 RESID 10 (P): CB 30.365 30.365 32.739 -2.374 RESID 11 (Y): N 117.178 117.178 118.640 -1.462 RESID 11 (Y): HA 4.070 4.070 4.619 -0.549 RESID 11 (Y): CA 56.303 56.303 57.638 -1.335 RESID 11 (Y): CB 39.864 39.864 42.397 -2.533 RESID 11 (Y): H 7.754 7.754 8.606 -0.852 RESID 12 (T): N 125.004 125.004 119.848 5.156 RESID 12 (T): HA 4.224 4.224 4.500 -0.276 RESID 12 (T): CA 57.833 57.833 60.851 -3.018 RESID 12 (T): CB 66.962 66.962 69.299 -2.337 RESID 12 (T): H 7.149 7.149 7.735 -0.586 RESID 13 (K): N 123.175 123.175 126.549 -3.374 RESID 13 (K): HA 4.148 4.148 4.539 -0.391 RESID 13 (K): CA 52.749 52.749 56.507 -3.757 RESID 13 (K): CB 30.350 30.350 32.816 -2.466 RESID 13 (K): H 8.121 8.121 8.476 -0.355 RESID 14 (V): N 126.091 126.091 123.412 2.679 RESID 14 (V): HA 4.048 4.048 4.193 -0.145 RESID 14 (V): CA 58.059 58.059 60.847 -2.788 RESID 14 (V): CB 29.394 29.394 31.490 -2.096 RESID 14 (V): H 8.061 8.061 8.920 -0.859 RESID 15 (P): HA 4.120 4.120 4.362 -0.242 RESID 15 (P): CA 61.050 61.050 63.734 -2.684 RESID 15 (P): CB 29.695 29.695 32.064 -2.369 RESID 16 (D): N 115.188 115.188 118.810 -3.622 RESID 16 (D): HA 4.287 4.287 4.370 -0.083 RESID 16 (D): CA 53.189 53.189 55.239 -2.050 RESID 16 (D): CB 36.311 36.311 40.352 -4.041 RESID 16 (D): H 8.808 8.808 8.977 -0.169 RESID 17 (T): N 106.185 106.185 108.779 -2.594 RESID 17 (T): HA 4.704 4.704 4.616 0.088 RESID 17 (T): CA 58.069 58.069 60.781 -2.712 RESID 17 (T): CB 70.764 70.764 70.941 -0.177 RESID 17 (T): H 7.264 7.264 7.662 -0.398 RESID 18 (D): N 117.426 117.426 120.072 -2.646 RESID 18 (D): HA 4.963 4.963 4.475 0.488 RESID 18 (D): CA 51.920 51.920 55.600 -3.680 RESID 18 (D): CB 38.059 38.059 40.572 -2.513 RESID 18 (D): H 8.855 8.855 8.769 0.086 RESID 19 (E): N 119.666 119.666 117.576 2.090 RESID 19 (E): HA 4.694 4.694 4.110 0.584 RESID 19 (E): CA 54.515 54.515 57.214 -2.699 RESID 19 (E): CB 29.535 29.535 30.621 -1.086 RESID 19 (E): H 7.603 7.603 7.327 0.276 RESID 20 (I): N 109.127 109.127 115.309 -6.182 RESID 20 (I): HA 4.853 4.853 4.582 0.271 RESID 20 (I): CA 56.257 56.257 59.890 -3.633 RESID 20 (I): CB 38.401 38.401 40.463 -2.062 RESID 20 (I): H 6.909 6.909 7.605 -0.696 RESID 21 (S): N 117.834 117.834 118.517 -0.683 RESID 21 (S): HA 4.796 4.796 4.502 0.294 RESID 21 (S): CA 54.907 54.907 58.207 -3.300 RESID 21 (S): CB 61.426 61.426 63.958 -2.532 RESID 21 (S): H 8.738 8.738 8.527 0.211 RESID 22 (F): N 116.177 116.177 116.917 -0.740 RESID 22 (F): HA 4.665 4.665 5.043 -0.378 RESID 22 (F): CA 53.807 53.807 56.905 -3.098 RESID 22 (F): CB 38.324 38.324 41.375 -3.051 RESID 22 (F): H 8.860 8.860 7.827 1.033 RESID 23 (L): N 121.283 121.283 120.539 0.744 RESID 23 (L): HA 4.611 4.611 4.900 -0.289 RESID 23 (L): CA 49.953 49.953 52.694 -2.741 RESID 23 (L): CB 41.634 41.634 44.422 -2.788 RESID 23 (L): H 8.681 8.681 9.060 -0.379 RESID 24 (K): N 119.660 119.660 120.462 -0.802 RESID 24 (K): HA 3.322 3.322 3.876 -0.554 RESID 24 (K): CA 56.428 56.428 58.371 -1.943 RESID 24 (K): CB 29.987 29.987 32.425 -2.438 RESID 24 (K): H 8.076 8.076 8.431 -0.355 RESID 25 (G): N 115.402 115.402 114.883 0.519 RESID 25 (G): CA 42.313 42.313 44.743 -2.430 RESID 25 (G): H 8.569 8.569 8.704 -0.135 RESID 26 (D): N 122.287 122.287 122.215 0.072 RESID 26 (D): HA 4.307 4.307 4.915 -0.608 RESID 26 (D): CA 53.273 53.273 54.304 -1.031 RESID 26 (D): CB 37.932 37.932 41.597 -3.665 RESID 26 (D): H 7.847 7.847 7.557 0.290 RESID 27 (M): N 119.570 119.570 114.145 5.425 RESID 27 (M): HA 5.070 5.070 4.592 0.478 RESID 27 (M): CA 50.485 50.485 54.263 -3.777 RESID 27 (M): CB 32.786 32.786 37.198 -4.412 RESID 27 (M): H 8.117 8.117 7.804 0.313 RESID 28 (F): N 116.911 116.911 115.780 1.131 RESID 28 (F): HA 5.659 5.659 5.663 -0.004 RESID 28 (F): CA 52.237 52.237 55.487 -3.250 RESID 28 (F): CB 39.127 39.127 43.541 -4.414 RESID 28 (F): H 8.909 8.909 8.623 0.286 RESID 29 (I): N 118.126 118.126 116.387 1.739 RESID 29 (I): HA 4.554 4.554 4.678 -0.124 RESID 29 (I): CA 56.548 56.548 59.552 -3.004 RESID 29 (I): CB 37.618 37.618 41.035 -3.417 RESID 29 (I): H 8.060 8.060 8.195 -0.135 RESID 30 (V): N 125.411 125.411 124.644 0.767 RESID 30 (V): HA 3.864 3.864 3.883 -0.019 RESID 30 (V): CA 59.874 59.874 63.853 -3.979 RESID 30 (V): CB 29.863 29.863 31.265 -1.403 RESID 30 (V): H 8.331 8.331 8.358 -0.027 RESID 31 (H): N 127.208 127.208 125.376 1.832 RESID 31 (H): HA 4.698 4.698 4.908 -0.210 RESID 31 (H): CA 54.672 54.672 55.969 -1.297 RESID 31 (H): CB 28.040 28.040 33.362 -5.322 RESID 31 (H): H 9.289 9.289 9.202 0.087 RESID 32 (N): N 112.446 112.446 117.741 -5.295 RESID 32 (N): HA 4.950 4.950 4.981 -0.031 RESID 32 (N): CA 50.672 50.672 53.143 -2.471 RESID 32 (N): CB 39.290 39.290 41.896 -2.606 RESID 32 (N): H 7.866 7.866 8.016 -0.150 RESID 33 (E): N 123.553 123.553 120.979 2.574 RESID 33 (E): HA 4.405 4.405 4.667 -0.262 RESID 33 (E): CA 54.104 54.104 56.125 -2.021 RESID 33 (E): CB 27.678 27.678 31.264 -3.586 RESID 33 (E): H 8.723 8.723 8.697 0.026 RESID 34 (L): N 125.739 125.739 125.775 -0.036 RESID 34 (L): HA 4.650 4.650 4.698 -0.048 RESID 34 (L): CA 51.344 51.344 54.070 -2.726 RESID 34 (L): CB 39.813 39.813 43.908 -4.095 RESID 34 (L): H 8.488 8.488 8.536 -0.048 RESID 35 (E): N 117.915 117.915 121.179 -3.264 RESID 35 (E): HA 4.289 4.289 4.621 -0.332 RESID 35 (E): CA 54.432 54.432 57.049 -2.617 RESID 35 (E): CB 27.756 27.756 29.811 -2.055 RESID 35 (E): H 8.174 8.174 8.475 -0.301 RESID 36 (D): N 116.640 116.640 121.261 -4.621 RESID 36 (D): HA 4.363 4.363 4.750 -0.387 RESID 36 (D): CA 52.392 52.392 54.686 -2.294 RESID 36 (D): CB 37.268 37.268 41.174 -3.906 RESID 36 (D): H 8.755 8.755 8.485 0.270 RESID 37 (G): N 104.775 104.775 106.816 -2.041 RESID 37 (G): CA 43.066 43.066 45.527 -2.461 RESID 37 (G): H 8.235 8.235 8.449 -0.214 RESID 38 (W): N 119.789 119.789 118.685 1.104 RESID 38 (W): HA 4.952 4.952 5.270 -0.318 RESID 38 (W): CA 54.689 54.689 55.514 -0.825 RESID 38 (W): CB 28.348 28.348 32.761 -4.413 RESID 38 (W): H 7.331 7.331 7.604 -0.273 RESID 39 (M): N 118.460 118.460 118.370 0.090 RESID 39 (M): HA 4.941 4.941 5.018 -0.077 RESID 39 (M): CA 52.194 52.194 54.743 -2.549 RESID 39 (M): CB 35.101 35.101 37.246 -2.145 RESID 39 (M): H 9.330 9.330 8.737 0.593 RESID 40 (W): N 123.201 123.201 125.178 -1.977 RESID 40 (W): HA 5.068 5.068 5.134 -0.066 RESID 40 (W): CA 54.321 54.321 58.262 -3.941 RESID 40 (W): CB 27.857 27.857 31.412 -3.555 RESID 40 (W): H 8.777 8.777 8.415 0.362 RESID 41 (V): N 120.754 120.754 119.138 1.616 RESID 41 (V): HA 5.447 5.447 5.512 -0.065 RESID 41 (V): CA 56.711 56.711 58.919 -2.208 RESID 41 (V): CB 34.428 34.428 34.822 -0.394 RESID 41 (V): H 8.755 8.755 8.563 0.192 RESID 42 (T): N 112.967 112.967 114.615 -1.648 RESID 42 (T): HA 4.999 4.999 5.031 -0.032 RESID 42 (T): CA 59.763 59.763 61.685 -1.923 RESID 42 (T): CB 68.696 68.696 72.024 -3.328 RESID 42 (T): H 8.142 8.142 8.112 0.030 RESID 43 (N): N 124.680 124.680 121.345 3.335 RESID 43 (N): HA 4.409 4.409 5.524 -1.115 RESID 43 (N): CA 50.340 50.340 51.486 -1.146 RESID 43 (N): CB 36.786 36.786 40.124 -3.338 RESID 43 (N): H 8.848 8.848 8.909 -0.061 RESID 44 (L): N 126.753 126.753 125.679 1.074 RESID 44 (L): HA 4.049 4.049 4.282 -0.233 RESID 44 (L): CA 54.255 54.255 56.992 -2.737 RESID 44 (L): CB 38.647 38.647 41.710 -3.063 RESID 44 (L): H 8.841 8.841 8.181 0.660 RESID 45 (R): N 119.154 119.154 120.275 -1.121 RESID 45 (R): HA 4.155 4.155 4.146 0.009 RESID 45 (R): CA 56.319 56.319 58.557 -2.238 RESID 45 (R): CB 27.552 27.552 30.918 -3.366 RESID 45 (R): H 8.452 8.452 8.109 0.343 RESID 46 (T): N 105.128 105.128 105.950 -0.822 RESID 46 (T): HA 4.180 4.180 4.461 -0.281 RESID 46 (T): CA 58.368 58.368 61.585 -3.217 RESID 46 (T): CB 67.991 67.991 70.221 -2.230 RESID 46 (T): H 6.842 6.842 7.684 -0.842 RESID 47 (D): N 120.147 120.147 120.885 -0.738 RESID 47 (D): HA 4.273 4.273 4.348 -0.075 RESID 47 (D): CA 53.593 53.593 55.687 -2.094 RESID 47 (D): CB 37.748 37.748 40.083 -2.335 RESID 47 (D): H 8.650 8.650 8.024 0.626 RESID 48 (E): N 117.574 117.574 116.662 0.912 RESID 48 (E): HA 4.294 4.294 4.301 -0.007 RESID 48 (E): CA 53.743 53.743 56.875 -3.132 RESID 48 (E): CB 29.503 29.503 30.538 -1.035 RESID 48 (E): H 7.454 7.454 7.750 -0.296 RESID 49 (Q): N 119.154 119.154 122.169 -3.015 RESID 49 (Q): HA 5.649 5.649 4.878 0.771 RESID 49 (Q): CA 50.614 50.614 54.393 -3.779 RESID 49 (Q): CB 29.447 29.447 33.310 -3.863 RESID 49 (Q): H 8.314 8.314 8.417 -0.103 RESID 50 (G): N 108.506 108.506 106.888 1.618 RESID 50 (G): CA 42.255 42.255 44.158 -1.903 RESID 50 (G): H 7.795 7.795 7.346 0.449 RESID 51 (L): N 119.484 119.484 120.959 -1.475 RESID 51 (L): HA 5.378 5.378 5.324 0.054 RESID 51 (L): CA 51.274 51.274 53.501 -2.227 RESID 51 (L): CB 43.574 43.574 44.597 -1.023 RESID 51 (L): H 7.748 7.748 7.768 -0.020 RESID 52 (I): N 114.127 114.127 117.093 -2.966 RESID 52 (I): HA 4.645 4.645 4.812 -0.167 RESID 52 (I): CA 57.340 57.340 59.499 -2.159 RESID 52 (I): CB 39.906 39.906 41.388 -1.482 RESID 52 (I): H 8.802 8.802 8.424 0.378 RESID 53 (V): N 120.370 120.370 122.394 -2.024 RESID 53 (V): HA 4.018 4.018 3.528 0.490 RESID 53 (V): CA 56.467 56.467 59.922 -3.455 RESID 53 (V): CB 30.327 30.327 32.971 -2.643 RESID 53 (V): H 7.495 7.495 8.141 -0.646 RESID 54 (E): N 122.759 122.759 125.477 -2.718 RESID 54 (E): HA 3.590 3.590 4.102 -0.512 RESID 54 (E): CA 55.564 55.564 57.683 -2.119 RESID 54 (E): CB 26.426 26.426 29.224 -2.798 RESID 54 (E): H 8.104 8.104 8.000 0.104 RESID 55 (D): N 114.708 114.708 120.201 -5.493 RESID 55 (D): HA 4.204 4.204 4.428 -0.224 RESID 55 (D): CA 53.286 53.286 56.213 -2.927 RESID 55 (D): CB 38.115 38.115 40.876 -2.761 RESID 55 (D): H 7.394 7.394 8.370 -0.976 RESID 56 (L): N 116.100 116.100 119.200 -3.100 RESID 56 (L): HA 4.398 4.398 4.720 -0.322 RESID 56 (L): CA 51.899 51.899 54.221 -2.322 RESID 56 (L): CB 39.564 39.564 43.185 -3.621 RESID 56 (L): H 7.121 7.121 7.645 -0.524 RESID 57 (V): N 109.850 109.850 114.949 -5.099 RESID 57 (V): HA 5.381 5.381 5.101 0.281 RESID 57 (V): CA 55.560 55.560 58.291 -2.731 RESID 57 (V): CB 33.744 33.744 34.939 -1.195 RESID 57 (V): H 7.438 7.438 7.401 0.037 RESID 58 (E): N 116.558 116.558 120.009 -3.451 RESID 58 (E): HA 4.835 4.835 4.673 0.162 RESID 58 (E): CA 50.156 50.156 53.873 -3.717 RESID 58 (E): CB 30.354 30.354 32.194 -1.841 RESID 58 (E): H 8.886 8.886 8.714 0.172 RESID 59 (E): N 121.900 121.900 123.122 -1.222 RESID 59 (E): HA 4.229 4.229 4.257 -0.028 RESID 59 (E): CA 54.417 54.417 56.127 -1.710 RESID 59 (E): CB 27.517 27.517 28.395 -0.878 RESID 59 (E): H 8.659 8.659 8.848 -0.189 RESID 60 (V): N 122.505 122.505 120.290 2.215 RESID 60 (V): HA 4.087 4.087 3.887 0.200 RESID 60 (V): CA 59.466 59.466 62.154 -2.688 RESID 60 (V): CB 30.306 30.306 33.167 -2.861 RESID 60 (V): H 8.069 8.069 8.056 0.013 RESID 61 (G): N 112.799 112.799 111.659 1.140 RESID 61 (G): CA 42.709 42.709 44.795 -2.086 RESID 61 (G): H 8.383 8.383 8.660 -0.277 N HA C CA CB H RESID 4 (R): -2.153 0.271 ----- -1.806 -2.420 -0.126 RESID 5 (V): -1.215 -0.010 ----- -3.142 -2.561 -0.588 RESID 6 (R): 0.488 1.150 ----- -2.743 -1.139 0.487 RESID 7 (A): -2.312 0.278 ----- -1.744 -0.976 0.810 RESID 8 (I): 0.715 -0.336 ----- -1.896 -2.216 0.546 RESID 9 (L): 2.176 -0.413 ----- -1.963 -0.531 0.124 RESID 10 (P): ----- -0.324 ----- -3.239 -2.374 ----- RESID 11 (Y): -1.462 -0.549 ----- -1.335 -2.533 -0.852 RESID 12 (T): 5.156 -0.276 ----- -3.018 -2.337 -0.586 RESID 13 (K): -3.374 -0.391 ----- -3.757 -2.466 -0.355 RESID 14 (V): 2.679 -0.145 ----- -2.788 -2.096 -0.859 RESID 15 (P): ----- -0.242 ----- -2.684 -2.369 ----- RESID 16 (D): -3.622 -0.083 ----- -2.050 -4.041 -0.169 RESID 17 (T): -2.594 0.088 ----- -2.712 -0.177 -0.398 RESID 18 (D): -2.646 0.488 ----- -3.680 -2.513 0.086 RESID 19 (E): 2.090 0.584 ----- -2.699 -1.086 0.276 RESID 20 (I): -6.182 0.271 ----- -3.633 -2.062 -0.696 RESID 21 (S): -0.683 0.294 ----- -3.300 -2.532 0.211 RESID 22 (F): -0.740 -0.378 ----- -3.098 -3.051 1.033 RESID 23 (L): 0.744 -0.289 ----- -2.741 -2.788 -0.379 RESID 24 (K): -0.802 -0.554 ----- -1.943 -2.438 -0.355 RESID 25 (G): 0.519 ----- ----- -2.430 ----- -0.135 RESID 26 (D): 0.072 -0.608 ----- -1.031 -3.665 0.290 RESID 27 (M): 5.425 0.478 ----- -3.777 -4.412 0.313 RESID 28 (F): 1.131 -0.004 ----- -3.250 -4.414 0.286 RESID 29 (I): 1.739 -0.124 ----- -3.004 -3.417 -0.135 RESID 30 (V): 0.767 -0.019 ----- -3.979 -1.403 -0.027 RESID 31 (H): 1.832 -0.210 ----- -1.297 -5.322 0.087 RESID 32 (N): -5.295 -0.031 ----- -2.471 -2.606 -0.150 RESID 33 (E): 2.574 -0.262 ----- -2.021 -3.586 0.026 RESID 34 (L): -0.036 -0.048 ----- -2.726 -4.095 -0.048 RESID 35 (E): -3.264 -0.332 ----- -2.617 -2.055 -0.301 RESID 36 (D): -4.621 -0.387 ----- -2.294 -3.906 0.270 RESID 37 (G): -2.041 ----- ----- -2.461 ----- -0.214 RESID 38 (W): 1.104 -0.318 ----- -0.825 -4.413 -0.273 RESID 39 (M): 0.090 -0.077 ----- -2.549 -2.145 0.593 RESID 40 (W): -1.977 -0.066 ----- -3.941 -3.555 0.362 RESID 41 (V): 1.616 -0.065 ----- -2.208 -0.394 0.192 RESID 42 (T): -1.648 -0.032 ----- -1.923 -3.328 0.030 RESID 43 (N): 3.335 -1.115 ----- -1.146 -3.338 -0.061 RESID 44 (L): 1.074 -0.233 ----- -2.737 -3.063 0.660 RESID 45 (R): -1.121 0.009 ----- -2.238 -3.366 0.343 RESID 46 (T): -0.822 -0.281 ----- -3.217 -2.230 -0.842 RESID 47 (D): -0.738 -0.075 ----- -2.094 -2.335 0.626 RESID 48 (E): 0.912 -0.007 ----- -3.132 -1.035 -0.296 RESID 49 (Q): -3.015 0.771 ----- -3.779 -3.863 -0.103 RESID 50 (G): 1.618 ----- ----- -1.903 ----- 0.449 RESID 51 (L): -1.475 0.054 ----- -2.227 -1.023 -0.020 RESID 52 (I): -2.966 -0.167 ----- -2.159 -1.482 0.378 RESID 53 (V): -2.024 0.490 ----- -3.455 -2.643 -0.646 RESID 54 (E): -2.718 -0.512 ----- -2.119 -2.798 0.104 RESID 55 (D): -5.493 -0.224 ----- -2.927 -2.761 -0.976 RESID 56 (L): -3.100 -0.322 ----- -2.322 -3.621 -0.524 RESID 57 (V): -5.099 0.281 ----- -2.731 -1.195 0.037 RESID 58 (E): -3.451 0.162 ----- -3.717 -1.841 0.172 RESID 59 (E): -1.222 -0.028 ----- -1.710 -0.878 -0.189 RESID 60 (V): 2.215 0.200 ----- -2.688 -2.861 0.013 RESID 61 (G): 1.140 ----- ----- -2.086 ----- -0.277 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 57 Average Difference: 0.707 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 55 Average Difference: 0.073 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.659 ppm Count: 59 Average Difference: 2.543 +/- 0.784 ppm DATA CS_STAT_INFO CB RMS: 2.780 ppm Count: 55 Average Difference: 2.546 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 57 Average Difference: 0.032 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 121.478 1.694 RESID 3 (R): HA 4.298 4.298 4.735 -0.437 RESID 3 (R): CA 54.177 54.177 54.420 -0.243 RESID 3 (R): CB 29.313 29.313 34.115 -4.802 RESID 3 (R): H 8.600 8.600 7.957 0.643 RESID 4 (R): N 122.811 122.811 121.851 0.960 RESID 4 (R): HA 5.445 5.445 5.049 0.396 RESID 4 (R): CA 51.948 51.948 53.713 -1.765 RESID 4 (R): CB 30.814 30.814 33.716 -2.902 RESID 4 (R): H 8.458 8.458 8.739 -0.281 RESID 5 (V): N 112.133 112.133 115.688 -3.555 RESID 5 (V): HA 5.084 5.084 4.635 0.449 RESID 5 (V): CA 55.894 55.894 60.045 -4.151 RESID 5 (V): CB 33.614 33.614 35.566 -1.952 RESID 5 (V): H 8.173 8.173 8.406 -0.233 RESID 6 (R): N 120.981 120.981 121.101 -0.120 RESID 6 (R): HA 5.615 5.615 4.868 0.747 RESID 6 (R): CA 50.883 50.883 53.325 -2.442 RESID 6 (R): CB 32.664 32.664 33.781 -1.117 RESID 6 (R): H 9.102 9.102 8.273 0.829 RESID 7 (A): N 127.309 127.309 128.011 -0.702 RESID 7 (A): HA 4.825 4.825 5.199 -0.374 RESID 7 (A): CA 50.010 50.010 50.338 -0.328 RESID 7 (A): CB 18.560 18.560 21.443 -2.883 RESID 7 (A): H 9.300 9.300 9.206 0.094 RESID 8 (I): N 119.944 119.944 118.245 1.699 RESID 8 (I): HA 4.293 4.293 4.627 -0.334 RESID 8 (I): CA 59.073 59.073 60.209 -1.136 RESID 8 (I): CB 36.125 36.125 37.357 -1.232 RESID 8 (I): H 9.095 9.095 8.809 0.286 RESID 9 (L): N 123.267 123.267 121.381 1.886 RESID 9 (L): HA 4.549 4.549 4.902 -0.353 RESID 9 (L): CA 49.936 49.936 52.133 -2.196 RESID 9 (L): CB 44.882 44.882 45.651 -0.769 RESID 9 (L): H 7.738 7.738 7.757 -0.019 RESID 10 (P): HA 4.534 4.534 4.053 0.481 RESID 10 (P): CA 59.146 59.146 61.856 -2.710 RESID 10 (P): CB 30.365 30.365 32.495 -2.130 RESID 11 (Y): N 117.178 117.178 119.142 -1.964 RESID 11 (Y): HA 4.070 4.070 4.656 -0.586 RESID 11 (Y): CA 56.303 56.303 58.055 -1.752 RESID 11 (Y): CB 39.864 39.864 41.940 -2.076 RESID 11 (Y): H 7.754 7.754 7.772 -0.018 RESID 12 (T): N 125.004 125.004 122.970 2.034 RESID 12 (T): HA 4.224 4.224 4.623 -0.399 RESID 12 (T): CA 57.833 57.833 61.350 -3.517 RESID 12 (T): CB 66.962 66.962 69.128 -2.166 RESID 12 (T): H 7.149 7.149 8.196 -1.047 RESID 13 (K): N 123.175 123.175 126.790 -3.615 RESID 13 (K): HA 4.148 4.148 4.628 -0.480 RESID 13 (K): CA 52.749 52.749 55.995 -3.246 RESID 13 (K): CB 30.350 30.350 33.651 -3.300 RESID 13 (K): H 8.121 8.121 8.626 -0.505 RESID 14 (V): N 126.091 126.091 122.355 3.736 RESID 14 (V): HA 4.048 4.048 4.436 -0.388 RESID 14 (V): CA 58.059 58.059 59.815 -1.756 RESID 14 (V): CB 29.394 29.394 31.880 -2.486 RESID 14 (V): H 8.061 8.061 9.324 -1.263 RESID 15 (P): HA 4.120 4.120 4.417 -0.297 RESID 15 (P): CA 61.050 61.050 63.668 -2.618 RESID 15 (P): CB 29.695 29.695 32.149 -2.454 RESID 16 (D): N 115.188 115.188 117.402 -2.214 RESID 16 (D): HA 4.287 4.287 4.427 -0.140 RESID 16 (D): CA 53.189 53.189 55.195 -2.006 RESID 16 (D): CB 36.311 36.311 40.401 -4.090 RESID 16 (D): H 8.808 8.808 9.041 -0.233 RESID 17 (T): N 106.185 106.185 108.887 -2.702 RESID 17 (T): HA 4.704 4.704 4.648 0.056 RESID 17 (T): CA 58.069 58.069 59.996 -1.927 RESID 17 (T): CB 70.764 70.764 70.988 -0.224 RESID 17 (T): H 7.264 7.264 7.559 -0.295 RESID 18 (D): N 117.426 117.426 119.446 -2.020 RESID 18 (D): HA 4.963 4.963 4.895 0.068 RESID 18 (D): CA 51.920 51.920 54.103 -2.183 RESID 18 (D): CB 38.059 38.059 40.676 -2.618 RESID 18 (D): H 8.855 8.855 8.674 0.181 RESID 19 (E): N 119.666 119.666 119.031 0.635 RESID 19 (E): HA 4.694 4.694 4.407 0.287 RESID 19 (E): CA 54.515 54.515 56.324 -1.809 RESID 19 (E): CB 29.535 29.535 31.649 -2.114 RESID 19 (E): H 7.603 7.603 7.512 0.091 RESID 20 (I): N 109.127 109.127 113.637 -4.510 RESID 20 (I): HA 4.853 4.853 4.587 0.266 RESID 20 (I): CA 56.257 56.257 59.852 -3.595 RESID 20 (I): CB 38.401 38.401 41.337 -2.937 RESID 20 (I): H 6.909 6.909 7.998 -1.089 RESID 21 (S): N 117.834 117.834 118.208 -0.374 RESID 21 (S): HA 4.796 4.796 5.209 -0.413 RESID 21 (S): CA 54.907 54.907 57.692 -2.785 RESID 21 (S): CB 61.426 61.426 65.965 -4.539 RESID 21 (S): H 8.738 8.738 8.283 0.455 RESID 22 (F): N 116.177 116.177 115.498 0.679 RESID 22 (F): HA 4.665 4.665 4.880 -0.215 RESID 22 (F): CA 53.807 53.807 57.254 -3.447 RESID 22 (F): CB 38.324 38.324 39.404 -1.080 RESID 22 (F): H 8.860 8.860 8.058 0.802 RESID 23 (L): N 121.283 121.283 119.332 1.951 RESID 23 (L): HA 4.611 4.611 4.528 0.083 RESID 23 (L): CA 49.953 49.953 53.094 -3.141 RESID 23 (L): CB 41.634 41.634 46.260 -4.626 RESID 23 (L): H 8.681 8.681 8.718 -0.037 RESID 24 (K): N 119.660 119.660 122.025 -2.365 RESID 24 (K): HA 3.322 3.322 3.882 -0.560 RESID 24 (K): CA 56.428 56.428 58.381 -1.953 RESID 24 (K): CB 29.987 29.987 32.130 -2.143 RESID 24 (K): H 8.076 8.076 8.448 -0.372 RESID 25 (G): N 115.402 115.402 115.221 0.181 RESID 25 (G): CA 42.313 42.313 44.724 -2.411 RESID 25 (G): H 8.569 8.569 9.152 -0.583 RESID 26 (D): N 122.287 122.287 121.287 1.000 RESID 26 (D): HA 4.307 4.307 4.743 -0.436 RESID 26 (D): CA 53.273 53.273 54.625 -1.352 RESID 26 (D): CB 37.932 37.932 42.838 -4.906 RESID 26 (D): H 7.847 7.847 7.997 -0.150 RESID 27 (M): N 119.570 119.570 118.742 0.828 RESID 27 (M): HA 5.070 5.070 4.792 0.278 RESID 27 (M): CA 50.485 50.485 54.709 -4.223 RESID 27 (M): CB 32.786 32.786 35.747 -2.961 RESID 27 (M): H 8.117 8.117 7.946 0.171 RESID 28 (F): N 116.911 116.911 120.169 -3.258 RESID 28 (F): HA 5.659 5.659 5.629 0.030 RESID 28 (F): CA 52.237 52.237 55.562 -3.325 RESID 28 (F): CB 39.127 39.127 43.525 -4.398 RESID 28 (F): H 8.909 8.909 8.579 0.330 RESID 29 (I): N 118.126 118.126 116.558 1.568 RESID 29 (I): HA 4.554 4.554 4.604 -0.050 RESID 29 (I): CA 56.548 56.548 59.781 -3.233 RESID 29 (I): CB 37.618 37.618 40.672 -3.054 RESID 29 (I): H 8.060 8.060 8.171 -0.111 RESID 30 (V): N 125.411 125.411 126.410 -0.999 RESID 30 (V): HA 3.864 3.864 3.956 -0.092 RESID 30 (V): CA 59.874 59.874 63.443 -3.569 RESID 30 (V): CB 29.863 29.863 30.365 -0.502 RESID 30 (V): H 8.331 8.331 8.477 -0.146 RESID 31 (H): N 127.208 127.208 128.610 -1.402 RESID 31 (H): HA 4.698 4.698 4.756 -0.058 RESID 31 (H): CA 54.672 54.672 57.352 -2.680 RESID 31 (H): CB 28.040 28.040 32.029 -3.989 RESID 31 (H): H 9.289 9.289 8.955 0.334 RESID 32 (N): N 112.446 112.446 116.595 -4.149 RESID 32 (N): HA 4.950 4.950 4.955 -0.005 RESID 32 (N): CA 50.672 50.672 52.694 -2.022 RESID 32 (N): CB 39.290 39.290 41.456 -2.166 RESID 32 (N): H 7.866 7.866 8.073 -0.207 RESID 33 (E): N 123.553 123.553 119.807 3.746 RESID 33 (E): HA 4.405 4.405 4.644 -0.239 RESID 33 (E): CA 54.104 54.104 55.988 -1.884 RESID 33 (E): CB 27.678 27.678 32.015 -4.337 RESID 33 (E): H 8.723 8.723 8.675 0.048 RESID 34 (L): N 125.739 125.739 124.975 0.764 RESID 34 (L): HA 4.650 4.650 4.716 -0.066 RESID 34 (L): CA 51.344 51.344 53.961 -2.617 RESID 34 (L): CB 39.813 39.813 43.759 -3.946 RESID 34 (L): H 8.488 8.488 8.455 0.033 RESID 35 (E): N 117.915 117.915 120.064 -2.149 RESID 35 (E): HA 4.289 4.289 4.562 -0.273 RESID 35 (E): CA 54.432 54.432 56.629 -2.197 RESID 35 (E): CB 27.756 27.756 29.859 -2.103 RESID 35 (E): H 8.174 8.174 8.629 -0.455 RESID 36 (D): N 116.640 116.640 119.595 -2.955 RESID 36 (D): HA 4.363 4.363 4.846 -0.483 RESID 36 (D): CA 52.392 52.392 54.823 -2.431 RESID 36 (D): CB 37.268 37.268 41.678 -4.410 RESID 36 (D): H 8.755 8.755 8.565 0.190 RESID 37 (G): N 104.775 104.775 107.815 -3.040 RESID 37 (G): CA 43.066 43.066 45.270 -2.204 RESID 37 (G): H 8.235 8.235 8.349 -0.114 RESID 38 (W): N 119.789 119.789 120.473 -0.684 RESID 38 (W): HA 4.952 4.952 5.402 -0.450 RESID 38 (W): CA 54.689 54.689 55.825 -1.136 RESID 38 (W): CB 28.348 28.348 31.703 -3.354 RESID 38 (W): H 7.331 7.331 7.703 -0.372 RESID 39 (M): N 118.460 118.460 117.565 0.895 RESID 39 (M): HA 4.941 4.941 4.889 0.052 RESID 39 (M): CA 52.194 52.194 54.691 -2.497 RESID 39 (M): CB 35.101 35.101 37.442 -2.341 RESID 39 (M): H 9.330 9.330 9.110 0.220 RESID 40 (W): N 123.201 123.201 125.515 -2.314 RESID 40 (W): HA 5.068 5.068 5.254 -0.186 RESID 40 (W): CA 54.321 54.321 57.756 -3.435 RESID 40 (W): CB 27.857 27.857 31.462 -3.605 RESID 40 (W): H 8.777 8.777 8.699 0.078 RESID 41 (V): N 120.754 120.754 118.102 2.652 RESID 41 (V): HA 5.447 5.447 5.388 0.059 RESID 41 (V): CA 56.711 56.711 59.315 -2.604 RESID 41 (V): CB 34.428 34.428 34.649 -0.221 RESID 41 (V): H 8.755 8.755 8.439 0.316 RESID 42 (T): N 112.967 112.967 113.882 -0.915 RESID 42 (T): HA 4.999 4.999 4.923 0.076 RESID 42 (T): CA 59.763 59.763 61.290 -1.527 RESID 42 (T): CB 68.696 68.696 72.344 -3.648 RESID 42 (T): H 8.142 8.142 8.225 -0.083 RESID 43 (N): N 124.680 124.680 122.672 2.008 RESID 43 (N): HA 4.409 4.409 4.771 -0.362 RESID 43 (N): CA 50.340 50.340 52.267 -1.927 RESID 43 (N): CB 36.786 36.786 39.707 -2.921 RESID 43 (N): H 8.848 8.848 8.813 0.035 RESID 44 (L): N 126.753 126.753 125.658 1.095 RESID 44 (L): HA 4.049 4.049 4.073 -0.024 RESID 44 (L): CA 54.255 54.255 57.041 -2.786 RESID 44 (L): CB 38.647 38.647 41.060 -2.413 RESID 44 (L): H 8.841 8.841 7.831 1.010 RESID 45 (R): N 119.154 119.154 116.870 2.284 RESID 45 (R): HA 4.155 4.155 4.189 -0.034 RESID 45 (R): CA 56.319 56.319 57.747 -1.428 RESID 45 (R): CB 27.552 27.552 30.341 -2.789 RESID 45 (R): H 8.452 8.452 7.977 0.475 RESID 46 (T): N 105.128 105.128 111.100 -5.972 RESID 46 (T): HA 4.180 4.180 4.323 -0.143 RESID 46 (T): CA 58.368 58.368 62.381 -4.013 RESID 46 (T): CB 67.991 67.991 69.673 -1.682 RESID 46 (T): H 6.842 6.842 7.876 -1.034 RESID 47 (D): N 120.147 120.147 121.214 -1.067 RESID 47 (D): HA 4.273 4.273 4.329 -0.056 RESID 47 (D): CA 53.593 53.593 55.637 -2.044 RESID 47 (D): CB 37.748 37.748 40.249 -2.501 RESID 47 (D): H 8.650 8.650 8.125 0.525 RESID 48 (E): N 117.574 117.574 119.635 -2.061 RESID 48 (E): HA 4.294 4.294 4.269 0.025 RESID 48 (E): CA 53.743 53.743 56.750 -3.007 RESID 48 (E): CB 29.503 29.503 29.570 -0.067 RESID 48 (E): H 7.454 7.454 7.789 -0.335 RESID 49 (Q): N 119.154 119.154 124.758 -5.604 RESID 49 (Q): HA 5.649 5.649 4.551 1.098 RESID 49 (Q): CA 50.614 50.614 56.212 -5.598 RESID 49 (Q): CB 29.447 29.447 30.258 -0.811 RESID 49 (Q): H 8.314 8.314 8.111 0.203 RESID 50 (G): N 108.506 108.506 107.510 0.996 RESID 50 (G): CA 42.255 42.255 44.250 -1.995 RESID 50 (G): H 7.795 7.795 7.344 0.451 RESID 51 (L): N 119.484 119.484 120.927 -1.443 RESID 51 (L): HA 5.378 5.378 4.991 0.387 RESID 51 (L): CA 51.274 51.274 54.346 -3.071 RESID 51 (L): CB 43.574 43.574 43.511 0.063 RESID 51 (L): H 7.748 7.748 7.943 -0.195 RESID 52 (I): N 114.127 114.127 116.969 -2.842 RESID 52 (I): HA 4.645 4.645 4.560 0.085 RESID 52 (I): CA 57.340 57.340 59.144 -1.804 RESID 52 (I): CB 39.906 39.906 41.080 -1.174 RESID 52 (I): H 8.802 8.802 8.804 -0.002 RESID 53 (V): N 120.370 120.370 117.022 3.348 RESID 53 (V): HA 4.018 4.018 4.160 -0.142 RESID 53 (V): CA 56.467 56.467 60.354 -3.887 RESID 53 (V): CB 30.327 30.327 32.395 -2.068 RESID 53 (V): H 7.495 7.495 7.764 -0.269 RESID 54 (E): N 122.759 122.759 121.635 1.124 RESID 54 (E): HA 3.590 3.590 3.821 -0.231 RESID 54 (E): CA 55.564 55.564 59.228 -3.664 RESID 54 (E): CB 26.426 26.426 29.140 -2.714 RESID 54 (E): H 8.104 8.104 8.043 0.061 RESID 55 (D): N 114.708 114.708 118.750 -4.042 RESID 55 (D): HA 4.204 4.204 4.395 -0.191 RESID 55 (D): CA 53.286 53.286 56.320 -3.034 RESID 55 (D): CB 38.115 38.115 40.563 -2.448 RESID 55 (D): H 7.394 7.394 8.366 -0.972 RESID 56 (L): N 116.100 116.100 116.791 -0.691 RESID 56 (L): HA 4.398 4.398 4.684 -0.286 RESID 56 (L): CA 51.899 51.899 54.246 -2.347 RESID 56 (L): CB 39.564 39.564 43.475 -3.911 RESID 56 (L): H 7.121 7.121 7.290 -0.169 RESID 57 (V): N 109.850 109.850 114.854 -5.004 RESID 57 (V): HA 5.381 5.381 4.962 0.419 RESID 57 (V): CA 55.560 55.560 59.095 -3.535 RESID 57 (V): CB 33.744 33.744 35.523 -1.780 RESID 57 (V): H 7.438 7.438 7.609 -0.171 RESID 58 (E): N 116.558 116.558 120.238 -3.680 RESID 58 (E): HA 4.835 4.835 4.649 0.186 RESID 58 (E): CA 50.156 50.156 54.031 -3.875 RESID 58 (E): CB 30.354 30.354 32.642 -2.288 RESID 58 (E): H 8.886 8.886 8.969 -0.083 RESID 59 (E): N 121.900 121.900 122.809 -0.909 RESID 59 (E): HA 4.229 4.229 4.254 -0.025 RESID 59 (E): CA 54.417 54.417 56.503 -2.086 RESID 59 (E): CB 27.517 27.517 29.850 -2.333 RESID 59 (E): H 8.659 8.659 8.732 -0.073 RESID 60 (V): N 122.505 122.505 126.133 -3.628 RESID 60 (V): HA 4.087 4.087 4.458 -0.371 RESID 60 (V): CA 59.466 59.466 59.979 -0.513 RESID 60 (V): CB 30.306 30.306 35.113 -4.807 RESID 60 (V): H 8.069 8.069 8.264 -0.195 RESID 61 (G): N 112.799 112.799 111.005 1.794 RESID 61 (G): CA 42.709 42.709 45.451 -2.742 RESID 61 (G): H 8.383 8.383 8.638 -0.255 N HA C CA CB H RESID 4 (R): 0.960 0.396 ----- -1.765 -2.902 -0.281 RESID 5 (V): -3.555 0.449 ----- -4.151 -1.952 -0.233 RESID 6 (R): -0.120 0.747 ----- -2.442 -1.117 0.829 RESID 7 (A): -0.702 -0.374 ----- -0.328 -2.883 0.094 RESID 8 (I): 1.699 -0.334 ----- -1.136 -1.232 0.286 RESID 9 (L): 1.886 -0.353 ----- -2.196 -0.769 -0.019 RESID 10 (P): ----- 0.481 ----- -2.710 -2.130 ----- RESID 11 (Y): -1.964 -0.586 ----- -1.752 -2.076 -0.018 RESID 12 (T): 2.034 -0.399 ----- -3.517 -2.166 -1.047 RESID 13 (K): -3.615 -0.480 ----- -3.246 -3.300 -0.505 RESID 14 (V): 3.736 -0.388 ----- -1.756 -2.486 -1.263 RESID 15 (P): ----- -0.297 ----- -2.618 -2.454 ----- RESID 16 (D): -2.214 -0.140 ----- -2.006 -4.090 -0.233 RESID 17 (T): -2.702 0.056 ----- -1.927 -0.224 -0.295 RESID 18 (D): -2.020 0.068 ----- -2.183 -2.618 0.181 RESID 19 (E): 0.635 0.287 ----- -1.809 -2.114 0.091 RESID 20 (I): -4.510 0.266 ----- -3.595 -2.937 -1.089 RESID 21 (S): -0.374 -0.413 ----- -2.785 -4.539 0.455 RESID 22 (F): 0.679 -0.215 ----- -3.447 -1.080 0.802 RESID 23 (L): 1.951 0.083 ----- -3.141 -4.626 -0.037 RESID 24 (K): -2.365 -0.560 ----- -1.953 -2.143 -0.372 RESID 25 (G): 0.181 ----- ----- -2.411 ----- -0.583 RESID 26 (D): 1.000 -0.436 ----- -1.352 -4.906 -0.150 RESID 27 (M): 0.828 0.278 ----- -4.223 -2.961 0.171 RESID 28 (F): -3.258 0.030 ----- -3.325 -4.398 0.330 RESID 29 (I): 1.568 -0.050 ----- -3.233 -3.054 -0.111 RESID 30 (V): -0.999 -0.092 ----- -3.569 -0.502 -0.146 RESID 31 (H): -1.402 -0.058 ----- -2.680 -3.989 0.334 RESID 32 (N): -4.149 -0.005 ----- -2.022 -2.166 -0.207 RESID 33 (E): 3.746 -0.239 ----- -1.884 -4.337 0.048 RESID 34 (L): 0.764 -0.066 ----- -2.617 -3.946 0.033 RESID 35 (E): -2.149 -0.273 ----- -2.197 -2.103 -0.455 RESID 36 (D): -2.955 -0.483 ----- -2.431 -4.410 0.190 RESID 37 (G): -3.040 ----- ----- -2.204 ----- -0.114 RESID 38 (W): -0.684 -0.450 ----- -1.136 -3.354 -0.372 RESID 39 (M): 0.895 0.052 ----- -2.497 -2.341 0.220 RESID 40 (W): -2.314 -0.186 ----- -3.435 -3.605 0.078 RESID 41 (V): 2.652 0.059 ----- -2.604 -0.221 0.316 RESID 42 (T): -0.915 0.076 ----- -1.527 -3.648 -0.083 RESID 43 (N): 2.008 -0.362 ----- -1.927 -2.921 0.035 RESID 44 (L): 1.095 -0.024 ----- -2.786 -2.413 1.010 RESID 45 (R): 2.284 -0.034 ----- -1.428 -2.789 0.475 RESID 46 (T): -5.972 -0.143 ----- -4.013 -1.682 -1.034 RESID 47 (D): -1.067 -0.056 ----- -2.044 -2.501 0.525 RESID 48 (E): -2.061 0.025 ----- -3.007 -0.067 -0.335 RESID 49 (Q): -5.604 1.098 ----- -5.598 -0.811 0.203 RESID 50 (G): 0.996 ----- ----- -1.995 ----- 0.451 RESID 51 (L): -1.443 0.387 ----- -3.071 0.063 -0.195 RESID 52 (I): -2.842 0.085 ----- -1.804 -1.174 -0.002 RESID 53 (V): 3.348 -0.142 ----- -3.887 -2.068 -0.269 RESID 54 (E): 1.124 -0.231 ----- -3.664 -2.714 0.061 RESID 55 (D): -4.042 -0.191 ----- -3.034 -2.448 -0.972 RESID 56 (L): -0.691 -0.286 ----- -2.347 -3.911 -0.169 RESID 57 (V): -5.004 0.419 ----- -3.535 -1.780 -0.171 RESID 58 (E): -3.680 0.186 ----- -3.875 -2.288 -0.083 RESID 59 (E): -0.909 -0.025 ----- -2.086 -2.333 -0.073 RESID 60 (V): -3.628 -0.371 ----- -0.513 -4.807 -0.195 RESID 61 (G): 1.794 ----- ----- -2.742 ----- -0.255 DATA CS_STAT_INFO N RMS: 2.552 ppm Count: 57 Average Difference: 0.761 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 55 Average Difference: 0.066 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 59 Average Difference: 2.532 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 55 Average Difference: 2.568 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 57 Average Difference: 0.061 +/- 0.460 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 123.166 0.006 RESID 3 (R): HA 4.298 4.298 4.575 -0.277 RESID 3 (R): CA 54.177 54.177 54.417 -0.240 RESID 3 (R): CB 29.313 29.313 34.089 -4.776 RESID 3 (R): H 8.600 8.600 8.503 0.097 RESID 4 (R): N 122.811 122.811 120.323 2.488 RESID 4 (R): HA 5.445 5.445 4.884 0.561 RESID 4 (R): CA 51.948 51.948 55.277 -3.329 RESID 4 (R): CB 30.814 30.814 33.724 -2.910 RESID 4 (R): H 8.458 8.458 8.689 -0.231 RESID 5 (V): N 112.133 112.133 117.100 -4.967 RESID 5 (V): HA 5.084 5.084 5.002 0.082 RESID 5 (V): CA 55.894 55.894 58.938 -3.044 RESID 5 (V): CB 33.614 33.614 35.002 -1.388 RESID 5 (V): H 8.173 8.173 8.063 0.110 RESID 6 (R): N 120.981 120.981 122.220 -1.239 RESID 6 (R): HA 5.615 5.615 4.642 0.973 RESID 6 (R): CA 50.883 50.883 53.418 -2.535 RESID 6 (R): CB 32.664 32.664 33.024 -0.360 RESID 6 (R): H 9.102 9.102 8.586 0.516 RESID 7 (A): N 127.309 127.309 129.650 -2.341 RESID 7 (A): HA 4.825 4.825 4.724 0.101 RESID 7 (A): CA 50.010 50.010 51.547 -1.537 RESID 7 (A): CB 18.560 18.560 19.970 -1.410 RESID 7 (A): H 9.300 9.300 8.704 0.596 RESID 8 (I): N 119.944 119.944 119.103 0.841 RESID 8 (I): HA 4.293 4.293 4.481 -0.188 RESID 8 (I): CA 59.073 59.073 60.412 -1.339 RESID 8 (I): CB 36.125 36.125 37.968 -1.843 RESID 8 (I): H 9.095 9.095 8.523 0.572 RESID 9 (L): N 123.267 123.267 119.817 3.450 RESID 9 (L): HA 4.549 4.549 4.963 -0.414 RESID 9 (L): CA 49.936 49.936 52.112 -2.176 RESID 9 (L): CB 44.882 44.882 45.623 -0.741 RESID 9 (L): H 7.738 7.738 7.542 0.196 RESID 10 (P): HA 4.534 4.534 4.643 -0.109 RESID 10 (P): CA 59.146 59.146 62.377 -3.231 RESID 10 (P): CB 30.365 30.365 32.810 -2.445 RESID 11 (Y): N 117.178 117.178 118.158 -0.980 RESID 11 (Y): HA 4.070 4.070 4.509 -0.439 RESID 11 (Y): CA 56.303 56.303 57.563 -1.260 RESID 11 (Y): CB 39.864 39.864 41.859 -1.995 RESID 11 (Y): H 7.754 7.754 8.398 -0.644 RESID 12 (T): N 125.004 125.004 119.649 5.355 RESID 12 (T): HA 4.224 4.224 4.339 -0.115 RESID 12 (T): CA 57.833 57.833 60.882 -3.049 RESID 12 (T): CB 66.962 66.962 68.645 -1.683 RESID 12 (T): H 7.149 7.149 7.085 0.064 RESID 13 (K): N 123.175 123.175 126.389 -3.214 RESID 13 (K): HA 4.148 4.148 4.578 -0.430 RESID 13 (K): CA 52.749 52.749 56.125 -3.376 RESID 13 (K): CB 30.350 30.350 33.228 -2.878 RESID 13 (K): H 8.121 8.121 8.420 -0.299 RESID 14 (V): N 126.091 126.091 122.084 4.007 RESID 14 (V): HA 4.048 4.048 4.227 -0.179 RESID 14 (V): CA 58.059 58.059 60.156 -2.096 RESID 14 (V): CB 29.394 29.394 31.553 -2.159 RESID 14 (V): H 8.061 8.061 9.024 -0.963 RESID 15 (P): HA 4.120 4.120 4.468 -0.348 RESID 15 (P): CA 61.050 61.050 63.625 -2.575 RESID 15 (P): CB 29.695 29.695 32.056 -2.361 RESID 16 (D): N 115.188 115.188 118.088 -2.900 RESID 16 (D): HA 4.287 4.287 4.388 -0.101 RESID 16 (D): CA 53.189 53.189 55.087 -1.898 RESID 16 (D): CB 36.311 36.311 40.459 -4.148 RESID 16 (D): H 8.808 8.808 8.746 0.062 RESID 17 (T): N 106.185 106.185 108.945 -2.760 RESID 17 (T): HA 4.704 4.704 4.575 0.129 RESID 17 (T): CA 58.069 58.069 59.820 -1.751 RESID 17 (T): CB 70.764 70.764 71.324 -0.560 RESID 17 (T): H 7.264 7.264 7.465 -0.201 RESID 18 (D): N 117.426 117.426 119.416 -1.990 RESID 18 (D): HA 4.963 4.963 4.650 0.313 RESID 18 (D): CA 51.920 51.920 54.033 -2.113 RESID 18 (D): CB 38.059 38.059 40.405 -2.346 RESID 18 (D): H 8.855 8.855 8.628 0.227 RESID 19 (E): N 119.666 119.666 119.188 0.478 RESID 19 (E): HA 4.694 4.694 4.444 0.250 RESID 19 (E): CA 54.515 54.515 57.185 -2.670 RESID 19 (E): CB 29.535 29.535 30.694 -1.159 RESID 19 (E): H 7.603 7.603 7.324 0.279 RESID 20 (I): N 109.127 109.127 116.697 -7.570 RESID 20 (I): HA 4.853 4.853 4.627 0.226 RESID 20 (I): CA 56.257 56.257 59.234 -2.977 RESID 20 (I): CB 38.401 38.401 41.450 -3.050 RESID 20 (I): H 6.909 6.909 7.913 -1.004 RESID 21 (S): N 117.834 117.834 118.351 -0.517 RESID 21 (S): HA 4.796 4.796 4.399 0.397 RESID 21 (S): CA 54.907 54.907 58.729 -3.822 RESID 21 (S): CB 61.426 61.426 64.072 -2.646 RESID 21 (S): H 8.738 8.738 8.210 0.528 RESID 22 (F): N 116.177 116.177 117.973 -1.796 RESID 22 (F): HA 4.665 4.665 5.098 -0.433 RESID 22 (F): CA 53.807 53.807 55.985 -2.178 RESID 22 (F): CB 38.324 38.324 41.345 -3.021 RESID 22 (F): H 8.860 8.860 7.675 1.185 RESID 23 (L): N 121.283 121.283 120.304 0.979 RESID 23 (L): HA 4.611 4.611 4.847 -0.236 RESID 23 (L): CA 49.953 49.953 52.604 -2.651 RESID 23 (L): CB 41.634 41.634 45.350 -3.716 RESID 23 (L): H 8.681 8.681 8.995 -0.314 RESID 24 (K): N 119.660 119.660 121.079 -1.419 RESID 24 (K): HA 3.322 3.322 3.932 -0.610 RESID 24 (K): CA 56.428 56.428 58.409 -1.981 RESID 24 (K): CB 29.987 29.987 32.433 -2.446 RESID 24 (K): H 8.076 8.076 8.490 -0.414 RESID 25 (G): N 115.402 115.402 115.252 0.150 RESID 25 (G): CA 42.313 42.313 44.836 -2.522 RESID 25 (G): H 8.569 8.569 8.939 -0.370 RESID 26 (D): N 122.287 122.287 121.851 0.436 RESID 26 (D): HA 4.307 4.307 4.553 -0.246 RESID 26 (D): CA 53.273 53.273 55.248 -1.975 RESID 26 (D): CB 37.932 37.932 41.715 -3.784 RESID 26 (D): H 7.847 7.847 7.883 -0.036 RESID 27 (M): N 119.570 119.570 117.222 2.348 RESID 27 (M): HA 5.070 5.070 4.578 0.492 RESID 27 (M): CA 50.485 50.485 54.661 -4.176 RESID 27 (M): CB 32.786 32.786 36.750 -3.964 RESID 27 (M): H 8.117 8.117 7.561 0.556 RESID 28 (F): N 116.911 116.911 119.867 -2.956 RESID 28 (F): HA 5.659 5.659 5.823 -0.164 RESID 28 (F): CA 52.237 52.237 55.255 -3.018 RESID 28 (F): CB 39.127 39.127 43.492 -4.365 RESID 28 (F): H 8.909 8.909 8.577 0.332 RESID 29 (I): N 118.126 118.126 115.379 2.747 RESID 29 (I): HA 4.554 4.554 4.849 -0.295 RESID 29 (I): CA 56.548 56.548 59.556 -3.008 RESID 29 (I): CB 37.618 37.618 41.303 -3.685 RESID 29 (I): H 8.060 8.060 8.262 -0.202 RESID 30 (V): N 125.411 125.411 125.518 -0.107 RESID 30 (V): HA 3.864 3.864 3.909 -0.045 RESID 30 (V): CA 59.874 59.874 63.922 -4.048 RESID 30 (V): CB 29.863 29.863 32.014 -2.151 RESID 30 (V): H 8.331 8.331 8.562 -0.231 RESID 31 (H): N 127.208 127.208 127.950 -0.742 RESID 31 (H): HA 4.698 4.698 4.920 -0.222 RESID 31 (H): CA 54.672 54.672 56.350 -1.678 RESID 31 (H): CB 28.040 28.040 32.444 -4.404 RESID 31 (H): H 9.289 9.289 8.908 0.381 RESID 32 (N): N 112.446 112.446 117.472 -5.026 RESID 32 (N): HA 4.950 4.950 4.927 0.023 RESID 32 (N): CA 50.672 50.672 52.560 -1.889 RESID 32 (N): CB 39.290 39.290 41.045 -1.755 RESID 32 (N): H 7.866 7.866 7.862 0.004 RESID 33 (E): N 123.553 123.553 119.591 3.962 RESID 33 (E): HA 4.405 4.405 4.613 -0.208 RESID 33 (E): CA 54.104 54.104 55.922 -1.818 RESID 33 (E): CB 27.678 27.678 31.619 -3.941 RESID 33 (E): H 8.723 8.723 8.623 0.100 RESID 34 (L): N 125.739 125.739 126.020 -0.281 RESID 34 (L): HA 4.650 4.650 4.753 -0.103 RESID 34 (L): CA 51.344 51.344 54.630 -3.286 RESID 34 (L): CB 39.813 39.813 43.839 -4.026 RESID 34 (L): H 8.488 8.488 8.344 0.144 RESID 35 (E): N 117.915 117.915 118.895 -0.980 RESID 35 (E): HA 4.289 4.289 4.483 -0.194 RESID 35 (E): CA 54.432 54.432 56.606 -2.174 RESID 35 (E): CB 27.756 27.756 30.227 -2.471 RESID 35 (E): H 8.174 8.174 8.624 -0.450 RESID 36 (D): N 116.640 116.640 119.827 -3.187 RESID 36 (D): HA 4.363 4.363 4.841 -0.478 RESID 36 (D): CA 52.392 52.392 53.618 -1.226 RESID 36 (D): CB 37.268 37.268 41.310 -4.042 RESID 36 (D): H 8.755 8.755 8.234 0.521 RESID 37 (G): N 104.775 104.775 106.832 -2.057 RESID 37 (G): CA 43.066 43.066 45.291 -2.225 RESID 37 (G): H 8.235 8.235 8.361 -0.126 RESID 38 (W): N 119.789 119.789 119.342 0.447 RESID 38 (W): HA 4.952 4.952 5.343 -0.391 RESID 38 (W): CA 54.689 54.689 55.286 -0.598 RESID 38 (W): CB 28.348 28.348 32.446 -4.098 RESID 38 (W): H 7.331 7.331 7.651 -0.320 RESID 39 (M): N 118.460 118.460 117.887 0.573 RESID 39 (M): HA 4.941 4.941 5.058 -0.117 RESID 39 (M): CA 52.194 52.194 54.422 -2.228 RESID 39 (M): CB 35.101 35.101 37.119 -2.018 RESID 39 (M): H 9.330 9.330 8.831 0.499 RESID 40 (W): N 123.201 123.201 126.957 -3.756 RESID 40 (W): HA 5.068 5.068 4.918 0.150 RESID 40 (W): CA 54.321 54.321 58.245 -3.924 RESID 40 (W): CB 27.857 27.857 30.224 -2.367 RESID 40 (W): H 8.777 8.777 8.847 -0.070 RESID 41 (V): N 120.754 120.754 119.898 0.856 RESID 41 (V): HA 5.447 5.447 5.536 -0.089 RESID 41 (V): CA 56.711 56.711 58.907 -2.196 RESID 41 (V): CB 34.428 34.428 35.042 -0.614 RESID 41 (V): H 8.755 8.755 8.707 0.048 RESID 42 (T): N 112.967 112.967 115.514 -2.547 RESID 42 (T): HA 4.999 4.999 4.867 0.132 RESID 42 (T): CA 59.763 59.763 62.045 -2.282 RESID 42 (T): CB 68.696 68.696 71.225 -2.529 RESID 42 (T): H 8.142 8.142 8.362 -0.220 RESID 43 (N): N 124.680 124.680 124.454 0.226 RESID 43 (N): HA 4.409 4.409 5.408 -0.999 RESID 43 (N): CA 50.340 50.340 51.869 -1.529 RESID 43 (N): CB 36.786 36.786 39.184 -2.398 RESID 43 (N): H 8.848 8.848 9.118 -0.270 RESID 44 (L): N 126.753 126.753 127.383 -0.630 RESID 44 (L): HA 4.049 4.049 4.307 -0.258 RESID 44 (L): CA 54.255 54.255 56.851 -2.596 RESID 44 (L): CB 38.647 38.647 41.275 -2.628 RESID 44 (L): H 8.841 8.841 8.559 0.282 RESID 45 (R): N 119.154 119.154 119.044 0.110 RESID 45 (R): HA 4.155 4.155 4.152 0.003 RESID 45 (R): CA 56.319 56.319 58.416 -2.097 RESID 45 (R): CB 27.552 27.552 30.291 -2.739 RESID 45 (R): H 8.452 8.452 8.240 0.212 RESID 46 (T): N 105.128 105.128 106.731 -1.603 RESID 46 (T): HA 4.180 4.180 4.475 -0.295 RESID 46 (T): CA 58.368 58.368 61.844 -3.476 RESID 46 (T): CB 67.991 67.991 71.211 -3.220 RESID 46 (T): H 6.842 6.842 7.644 -0.802 RESID 47 (D): N 120.147 120.147 120.985 -0.838 RESID 47 (D): HA 4.273 4.273 4.367 -0.094 RESID 47 (D): CA 53.593 53.593 55.946 -2.353 RESID 47 (D): CB 37.748 37.748 40.062 -2.314 RESID 47 (D): H 8.650 8.650 8.431 0.219 RESID 48 (E): N 117.574 117.574 119.447 -1.873 RESID 48 (E): HA 4.294 4.294 4.169 0.125 RESID 48 (E): CA 53.743 53.743 57.286 -3.543 RESID 48 (E): CB 29.503 29.503 30.183 -0.680 RESID 48 (E): H 7.454 7.454 7.728 -0.274 RESID 49 (Q): N 119.154 119.154 122.183 -3.029 RESID 49 (Q): HA 5.649 5.649 4.747 0.902 RESID 49 (Q): CA 50.614 50.614 55.630 -5.016 RESID 49 (Q): CB 29.447 29.447 31.125 -1.677 RESID 49 (Q): H 8.314 8.314 8.482 -0.168 RESID 50 (G): N 108.506 108.506 106.247 2.259 RESID 50 (G): CA 42.255 42.255 43.805 -1.550 RESID 50 (G): H 7.795 7.795 7.830 -0.035 RESID 51 (L): N 119.484 119.484 121.892 -2.408 RESID 51 (L): HA 5.378 5.378 5.099 0.279 RESID 51 (L): CA 51.274 51.274 54.023 -2.749 RESID 51 (L): CB 43.574 43.574 43.097 0.477 RESID 51 (L): H 7.748 7.748 7.856 -0.108 RESID 52 (I): N 114.127 114.127 118.425 -4.298 RESID 52 (I): HA 4.645 4.645 4.871 -0.226 RESID 52 (I): CA 57.340 57.340 59.749 -2.409 RESID 52 (I): CB 39.906 39.906 41.289 -1.383 RESID 52 (I): H 8.802 8.802 8.302 0.500 RESID 53 (V): N 120.370 120.370 123.387 -3.017 RESID 53 (V): HA 4.018 4.018 3.620 0.398 RESID 53 (V): CA 56.467 56.467 60.269 -3.802 RESID 53 (V): CB 30.327 30.327 33.023 -2.696 RESID 53 (V): H 7.495 7.495 8.190 -0.695 RESID 54 (E): N 122.759 122.759 127.190 -4.431 RESID 54 (E): HA 3.590 3.590 3.993 -0.403 RESID 54 (E): CA 55.564 55.564 58.430 -2.866 RESID 54 (E): CB 26.426 26.426 29.110 -2.684 RESID 54 (E): H 8.104 8.104 8.412 -0.308 RESID 55 (D): N 114.708 114.708 119.628 -4.920 RESID 55 (D): HA 4.204 4.204 4.436 -0.232 RESID 55 (D): CA 53.286 53.286 56.249 -2.963 RESID 55 (D): CB 38.115 38.115 40.822 -2.707 RESID 55 (D): H 7.394 7.394 8.252 -0.858 RESID 56 (L): N 116.100 116.100 119.239 -3.139 RESID 56 (L): HA 4.398 4.398 4.749 -0.351 RESID 56 (L): CA 51.899 51.899 54.280 -2.381 RESID 56 (L): CB 39.564 39.564 43.154 -3.590 RESID 56 (L): H 7.121 7.121 7.423 -0.302 RESID 57 (V): N 109.850 109.850 115.061 -5.211 RESID 57 (V): HA 5.381 5.381 5.090 0.291 RESID 57 (V): CA 55.560 55.560 58.266 -2.706 RESID 57 (V): CB 33.744 33.744 35.564 -1.820 RESID 57 (V): H 7.438 7.438 7.362 0.076 RESID 58 (E): N 116.558 116.558 118.229 -1.671 RESID 58 (E): HA 4.835 4.835 4.662 0.173 RESID 58 (E): CA 50.156 50.156 54.242 -4.086 RESID 58 (E): CB 30.354 30.354 31.980 -1.627 RESID 58 (E): H 8.886 8.886 8.538 0.348 RESID 59 (E): N 121.900 121.900 120.029 1.871 RESID 59 (E): HA 4.229 4.229 4.204 0.025 RESID 59 (E): CA 54.417 54.417 55.803 -1.387 RESID 59 (E): CB 27.517 27.517 27.411 0.106 RESID 59 (E): H 8.659 8.659 8.898 -0.239 RESID 60 (V): N 122.505 122.505 121.008 1.497 RESID 60 (V): HA 4.087 4.087 3.773 0.314 RESID 60 (V): CA 59.466 59.466 63.904 -4.438 RESID 60 (V): CB 30.306 30.306 32.856 -2.550 RESID 60 (V): H 8.069 8.069 7.592 0.477 RESID 61 (G): N 112.799 112.799 114.602 -1.803 RESID 61 (G): CA 42.709 42.709 45.495 -2.786 RESID 61 (G): H 8.383 8.383 8.712 -0.329 N HA C CA CB H RESID 4 (R): 2.488 0.561 ----- -3.329 -2.910 -0.231 RESID 5 (V): -4.967 0.082 ----- -3.044 -1.388 0.110 RESID 6 (R): -1.239 0.973 ----- -2.535 -0.360 0.516 RESID 7 (A): -2.341 0.101 ----- -1.537 -1.410 0.596 RESID 8 (I): 0.841 -0.188 ----- -1.339 -1.843 0.572 RESID 9 (L): 3.450 -0.414 ----- -2.176 -0.741 0.196 RESID 10 (P): ----- -0.109 ----- -3.231 -2.445 ----- RESID 11 (Y): -0.980 -0.439 ----- -1.260 -1.995 -0.644 RESID 12 (T): 5.355 -0.115 ----- -3.049 -1.683 0.064 RESID 13 (K): -3.214 -0.430 ----- -3.376 -2.878 -0.299 RESID 14 (V): 4.007 -0.179 ----- -2.096 -2.159 -0.963 RESID 15 (P): ----- -0.348 ----- -2.575 -2.361 ----- RESID 16 (D): -2.900 -0.101 ----- -1.898 -4.148 0.062 RESID 17 (T): -2.760 0.129 ----- -1.751 -0.560 -0.201 RESID 18 (D): -1.990 0.313 ----- -2.113 -2.346 0.227 RESID 19 (E): 0.478 0.250 ----- -2.670 -1.159 0.279 RESID 20 (I): -7.570 0.226 ----- -2.977 -3.050 -1.004 RESID 21 (S): -0.517 0.397 ----- -3.822 -2.646 0.528 RESID 22 (F): -1.796 -0.433 ----- -2.178 -3.021 1.185 RESID 23 (L): 0.979 -0.236 ----- -2.651 -3.716 -0.314 RESID 24 (K): -1.419 -0.610 ----- -1.981 -2.446 -0.414 RESID 25 (G): 0.150 ----- ----- -2.522 ----- -0.370 RESID 26 (D): 0.436 -0.246 ----- -1.975 -3.784 -0.036 RESID 27 (M): 2.348 0.492 ----- -4.176 -3.964 0.556 RESID 28 (F): -2.956 -0.164 ----- -3.018 -4.365 0.332 RESID 29 (I): 2.747 -0.295 ----- -3.008 -3.685 -0.202 RESID 30 (V): -0.107 -0.045 ----- -4.048 -2.151 -0.231 RESID 31 (H): -0.742 -0.222 ----- -1.678 -4.404 0.381 RESID 32 (N): -5.026 0.023 ----- -1.889 -1.755 0.004 RESID 33 (E): 3.962 -0.208 ----- -1.818 -3.941 0.100 RESID 34 (L): -0.281 -0.103 ----- -3.286 -4.026 0.144 RESID 35 (E): -0.980 -0.194 ----- -2.174 -2.471 -0.450 RESID 36 (D): -3.187 -0.478 ----- -1.226 -4.042 0.521 RESID 37 (G): -2.057 ----- ----- -2.225 ----- -0.126 RESID 38 (W): 0.447 -0.391 ----- -0.598 -4.098 -0.320 RESID 39 (M): 0.573 -0.117 ----- -2.228 -2.018 0.499 RESID 40 (W): -3.756 0.150 ----- -3.924 -2.367 -0.070 RESID 41 (V): 0.856 -0.089 ----- -2.196 -0.614 0.048 RESID 42 (T): -2.547 0.132 ----- -2.282 -2.529 -0.220 RESID 43 (N): 0.226 -0.999 ----- -1.529 -2.398 -0.270 RESID 44 (L): -0.630 -0.258 ----- -2.596 -2.628 0.282 RESID 45 (R): 0.110 0.003 ----- -2.097 -2.739 0.212 RESID 46 (T): -1.603 -0.295 ----- -3.476 -3.220 -0.802 RESID 47 (D): -0.838 -0.094 ----- -2.353 -2.314 0.219 RESID 48 (E): -1.873 0.125 ----- -3.543 -0.680 -0.274 RESID 49 (Q): -3.029 0.902 ----- -5.016 -1.677 -0.168 RESID 50 (G): 2.259 ----- ----- -1.550 ----- -0.035 RESID 51 (L): -2.408 0.279 ----- -2.749 0.477 -0.108 RESID 52 (I): -4.298 -0.226 ----- -2.409 -1.383 0.500 RESID 53 (V): -3.017 0.398 ----- -3.802 -2.696 -0.695 RESID 54 (E): -4.431 -0.403 ----- -2.866 -2.684 -0.308 RESID 55 (D): -4.920 -0.232 ----- -2.963 -2.707 -0.858 RESID 56 (L): -3.139 -0.351 ----- -2.381 -3.590 -0.302 RESID 57 (V): -5.211 0.291 ----- -2.706 -1.820 0.076 RESID 58 (E): -1.671 0.173 ----- -4.086 -1.627 0.348 RESID 59 (E): 1.871 0.025 ----- -1.387 0.106 -0.239 RESID 60 (V): 1.497 0.314 ----- -4.438 -2.550 0.477 RESID 61 (G): -1.803 ----- ----- -2.786 ----- -0.329 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 57 Average Difference: 1.002 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 55 Average Difference: 0.054 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.720 ppm Count: 59 Average Difference: 2.556 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 2.716 ppm Count: 55 Average Difference: 2.443 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 57 Average Difference: 0.024 +/- 0.433 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 119.040 4.132 RESID 3 (R): HA 4.298 4.298 4.651 -0.353 RESID 3 (R): CA 54.177 54.177 54.349 -0.172 RESID 3 (R): CB 29.313 29.313 31.008 -1.695 RESID 3 (R): H 8.600 8.600 8.192 0.408 RESID 4 (R): N 122.811 122.811 118.550 4.261 RESID 4 (R): HA 5.445 5.445 4.847 0.598 RESID 4 (R): CA 51.948 51.948 55.937 -3.989 RESID 4 (R): CB 30.814 30.814 32.072 -1.258 RESID 4 (R): H 8.458 8.458 8.696 -0.238 RESID 5 (V): N 112.133 112.133 119.048 -6.915 RESID 5 (V): HA 5.084 5.084 5.051 0.033 RESID 5 (V): CA 55.894 55.894 59.420 -3.526 RESID 5 (V): CB 33.614 33.614 35.354 -1.740 RESID 5 (V): H 8.173 8.173 7.918 0.255 RESID 6 (R): N 120.981 120.981 120.278 0.703 RESID 6 (R): HA 5.615 5.615 5.042 0.573 RESID 6 (R): CA 50.883 50.883 54.261 -3.378 RESID 6 (R): CB 32.664 32.664 34.485 -1.821 RESID 6 (R): H 9.102 9.102 8.577 0.525 RESID 7 (A): N 127.309 127.309 128.866 -1.557 RESID 7 (A): HA 4.825 4.825 4.524 0.301 RESID 7 (A): CA 50.010 50.010 51.341 -1.331 RESID 7 (A): CB 18.560 18.560 20.613 -2.053 RESID 7 (A): H 9.300 9.300 8.969 0.331 RESID 8 (I): N 119.944 119.944 118.275 1.669 RESID 8 (I): HA 4.293 4.293 4.506 -0.213 RESID 8 (I): CA 59.073 59.073 60.390 -1.317 RESID 8 (I): CB 36.125 36.125 37.570 -1.445 RESID 8 (I): H 9.095 9.095 8.132 0.963 RESID 9 (L): N 123.267 123.267 121.012 2.255 RESID 9 (L): HA 4.549 4.549 4.962 -0.413 RESID 9 (L): CA 49.936 49.936 52.210 -2.274 RESID 9 (L): CB 44.882 44.882 45.444 -0.562 RESID 9 (L): H 7.738 7.738 7.707 0.031 RESID 10 (P): HA 4.534 4.534 4.899 -0.365 RESID 10 (P): CA 59.146 59.146 62.470 -3.324 RESID 10 (P): CB 30.365 30.365 33.078 -2.713 RESID 11 (Y): N 117.178 117.178 120.286 -3.108 RESID 11 (Y): HA 4.070 4.070 4.689 -0.619 RESID 11 (Y): CA 56.303 56.303 57.839 -1.536 RESID 11 (Y): CB 39.864 39.864 41.485 -1.621 RESID 11 (Y): H 7.754 7.754 7.960 -0.205 RESID 12 (T): N 125.004 125.004 118.552 6.452 RESID 12 (T): HA 4.224 4.224 4.520 -0.296 RESID 12 (T): CA 57.833 57.833 60.997 -3.164 RESID 12 (T): CB 66.962 66.962 69.548 -2.586 RESID 12 (T): H 7.149 7.149 6.986 0.163 RESID 13 (K): N 123.175 123.175 124.838 -1.663 RESID 13 (K): HA 4.148 4.148 4.385 -0.237 RESID 13 (K): CA 52.749 52.749 56.314 -3.565 RESID 13 (K): CB 30.350 30.350 33.067 -2.717 RESID 13 (K): H 8.121 8.121 8.158 -0.037 RESID 14 (V): N 126.091 126.091 122.100 3.991 RESID 14 (V): HA 4.048 4.048 4.203 -0.155 RESID 14 (V): CA 58.059 58.059 60.388 -2.329 RESID 14 (V): CB 29.394 29.394 32.766 -3.372 RESID 14 (V): H 8.061 8.061 8.839 -0.778 RESID 15 (P): HA 4.120 4.120 4.494 -0.374 RESID 15 (P): CA 61.050 61.050 63.914 -2.864 RESID 15 (P): CB 29.695 29.695 31.714 -2.019 RESID 16 (D): N 115.188 115.188 119.934 -4.746 RESID 16 (D): HA 4.287 4.287 4.383 -0.096 RESID 16 (D): CA 53.189 53.189 54.922 -1.733 RESID 16 (D): CB 36.311 36.311 40.504 -4.193 RESID 16 (D): H 8.808 8.808 8.758 0.050 RESID 17 (T): N 106.185 106.185 109.153 -2.968 RESID 17 (T): HA 4.704 4.704 4.583 0.121 RESID 17 (T): CA 58.069 58.069 60.812 -2.743 RESID 17 (T): CB 70.764 70.764 70.850 -0.086 RESID 17 (T): H 7.264 7.264 7.774 -0.510 RESID 18 (D): N 117.426 117.426 119.963 -2.537 RESID 18 (D): HA 4.963 4.963 4.668 0.295 RESID 18 (D): CA 51.920 51.920 53.991 -2.071 RESID 18 (D): CB 38.059 38.059 40.523 -2.464 RESID 18 (D): H 8.855 8.855 8.685 0.170 RESID 19 (E): N 119.666 119.666 119.476 0.190 RESID 19 (E): HA 4.694 4.694 4.482 0.212 RESID 19 (E): CA 54.515 54.515 57.417 -2.902 RESID 19 (E): CB 29.535 29.535 30.879 -1.344 RESID 19 (E): H 7.603 7.603 7.410 0.193 RESID 20 (I): N 109.127 109.127 115.408 -6.281 RESID 20 (I): HA 4.853 4.853 4.579 0.274 RESID 20 (I): CA 56.257 56.257 59.943 -3.686 RESID 20 (I): CB 38.401 38.401 40.169 -1.768 RESID 20 (I): H 6.909 6.909 7.812 -0.903 RESID 21 (S): N 117.834 117.834 122.513 -4.679 RESID 21 (S): HA 4.796 4.796 4.247 0.549 RESID 21 (S): CA 54.907 54.907 59.252 -4.345 RESID 21 (S): CB 61.426 61.426 63.518 -2.092 RESID 21 (S): H 8.738 8.738 8.307 0.431 RESID 22 (F): N 116.177 116.177 118.710 -2.533 RESID 22 (F): HA 4.665 4.665 5.012 -0.347 RESID 22 (F): CA 53.807 53.807 55.339 -1.532 RESID 22 (F): CB 38.324 38.324 41.383 -3.059 RESID 22 (F): H 8.860 8.860 7.360 1.500 RESID 23 (L): N 121.283 121.283 120.191 1.092 RESID 23 (L): HA 4.611 4.611 4.913 -0.302 RESID 23 (L): CA 49.953 49.953 52.941 -2.989 RESID 23 (L): CB 41.634 41.634 45.574 -3.940 RESID 23 (L): H 8.681 8.681 9.527 -0.846 RESID 24 (K): N 119.660 119.660 120.639 -0.979 RESID 24 (K): HA 3.322 3.322 4.063 -0.741 RESID 24 (K): CA 56.428 56.428 58.469 -2.042 RESID 24 (K): CB 29.987 29.987 32.569 -2.582 RESID 24 (K): H 8.076 8.076 8.439 -0.363 RESID 25 (G): N 115.402 115.402 114.859 0.543 RESID 25 (G): CA 42.313 42.313 45.021 -2.708 RESID 25 (G): H 8.569 8.569 9.007 -0.438 RESID 26 (D): N 122.287 122.287 121.284 1.003 RESID 26 (D): HA 4.307 4.307 4.708 -0.401 RESID 26 (D): CA 53.273 53.273 54.362 -1.089 RESID 26 (D): CB 37.932 37.932 42.112 -4.180 RESID 26 (D): H 7.847 7.847 7.691 0.156 RESID 27 (M): N 119.570 119.570 116.828 2.742 RESID 27 (M): HA 5.070 5.070 4.778 0.292 RESID 27 (M): CA 50.485 50.485 54.787 -4.302 RESID 27 (M): CB 32.786 32.786 37.113 -4.327 RESID 27 (M): H 8.117 8.117 7.533 0.584 RESID 28 (F): N 116.911 116.911 118.539 -1.628 RESID 28 (F): HA 5.659 5.659 5.858 -0.199 RESID 28 (F): CA 52.237 52.237 55.827 -3.590 RESID 28 (F): CB 39.127 39.127 43.782 -4.655 RESID 28 (F): H 8.909 8.909 8.823 0.086 RESID 29 (I): N 118.126 118.126 115.486 2.640 RESID 29 (I): HA 4.554 4.554 4.947 -0.393 RESID 29 (I): CA 56.548 56.548 59.473 -2.925 RESID 29 (I): CB 37.618 37.618 41.448 -3.830 RESID 29 (I): H 8.060 8.060 8.224 -0.164 RESID 30 (V): N 125.411 125.411 124.772 0.639 RESID 30 (V): HA 3.864 3.864 3.982 -0.118 RESID 30 (V): CA 59.874 59.874 63.927 -4.053 RESID 30 (V): CB 29.863 29.863 31.411 -1.548 RESID 30 (V): H 8.331 8.331 8.646 -0.315 RESID 31 (H): N 127.208 127.208 126.982 0.226 RESID 31 (H): HA 4.698 4.698 4.879 -0.181 RESID 31 (H): CA 54.672 54.672 56.804 -2.132 RESID 31 (H): CB 28.040 28.040 33.174 -5.134 RESID 31 (H): H 9.289 9.289 8.973 0.316 RESID 32 (N): N 112.446 112.446 117.172 -4.726 RESID 32 (N): HA 4.950 4.950 4.935 0.015 RESID 32 (N): CA 50.672 50.672 52.994 -2.322 RESID 32 (N): CB 39.290 39.290 41.088 -1.798 RESID 32 (N): H 7.866 7.866 7.874 -0.008 RESID 33 (E): N 123.553 123.553 119.653 3.900 RESID 33 (E): HA 4.405 4.405 4.631 -0.226 RESID 33 (E): CA 54.104 54.104 56.024 -1.920 RESID 33 (E): CB 27.678 27.678 31.639 -3.961 RESID 33 (E): H 8.723 8.723 8.638 0.085 RESID 34 (L): N 125.739 125.739 125.580 0.159 RESID 34 (L): HA 4.650 4.650 4.625 0.025 RESID 34 (L): CA 51.344 51.344 54.010 -2.666 RESID 34 (L): CB 39.813 39.813 43.469 -3.656 RESID 34 (L): H 8.488 8.488 8.372 0.116 RESID 35 (E): N 117.915 117.915 120.022 -2.107 RESID 35 (E): HA 4.289 4.289 4.568 -0.279 RESID 35 (E): CA 54.432 54.432 56.386 -1.954 RESID 35 (E): CB 27.756 27.756 29.922 -2.166 RESID 35 (E): H 8.174 8.174 8.469 -0.295 RESID 36 (D): N 116.640 116.640 119.970 -3.330 RESID 36 (D): HA 4.363 4.363 4.792 -0.429 RESID 36 (D): CA 52.392 52.392 55.037 -2.645 RESID 36 (D): CB 37.268 37.268 40.962 -3.694 RESID 36 (D): H 8.755 8.755 8.387 0.368 RESID 37 (G): N 104.775 104.775 107.559 -2.784 RESID 37 (G): CA 43.066 43.066 45.469 -2.403 RESID 37 (G): H 8.235 8.235 8.325 -0.090 RESID 38 (W): N 119.789 119.789 120.685 -0.896 RESID 38 (W): HA 4.952 4.952 4.916 0.036 RESID 38 (W): CA 54.689 54.689 57.139 -2.450 RESID 38 (W): CB 28.348 28.348 30.598 -2.250 RESID 38 (W): H 7.331 7.331 7.776 -0.445 RESID 39 (M): N 118.460 118.460 117.937 0.523 RESID 39 (M): HA 4.941 4.941 5.026 -0.085 RESID 39 (M): CA 52.194 52.194 54.355 -2.161 RESID 39 (M): CB 35.101 35.101 37.179 -2.078 RESID 39 (M): H 9.330 9.330 9.169 0.161 RESID 40 (W): N 123.201 123.201 126.826 -3.625 RESID 40 (W): HA 5.068 5.068 5.089 -0.021 RESID 40 (W): CA 54.321 54.321 57.912 -3.591 RESID 40 (W): CB 27.857 27.857 30.654 -2.797 RESID 40 (W): H 8.777 8.777 8.858 -0.081 RESID 41 (V): N 120.754 120.754 119.623 1.131 RESID 41 (V): HA 5.447 5.447 5.525 -0.078 RESID 41 (V): CA 56.711 56.711 59.007 -2.296 RESID 41 (V): CB 34.428 34.428 35.111 -0.683 RESID 41 (V): H 8.755 8.755 8.825 -0.070 RESID 42 (T): N 112.967 112.967 115.884 -2.917 RESID 42 (T): HA 4.999 4.999 5.004 -0.005 RESID 42 (T): CA 59.763 59.763 61.621 -1.858 RESID 42 (T): CB 68.696 68.696 71.172 -2.476 RESID 42 (T): H 8.142 8.142 8.328 -0.186 RESID 43 (N): N 124.680 124.680 124.288 0.392 RESID 43 (N): HA 4.409 4.409 4.861 -0.452 RESID 43 (N): CA 50.340 50.340 51.750 -1.410 RESID 43 (N): CB 36.786 36.786 39.120 -2.334 RESID 43 (N): H 8.848 8.848 9.050 -0.202 RESID 44 (L): N 126.753 126.753 125.719 1.034 RESID 44 (L): HA 4.049 4.049 4.147 -0.098 RESID 44 (L): CA 54.255 54.255 56.108 -1.853 RESID 44 (L): CB 38.647 38.647 40.928 -2.281 RESID 44 (L): H 8.841 8.841 8.360 0.481 RESID 45 (R): N 119.154 119.154 118.176 0.978 RESID 45 (R): HA 4.155 4.155 4.077 0.078 RESID 45 (R): CA 56.319 56.319 58.486 -2.167 RESID 45 (R): CB 27.552 27.552 30.541 -2.989 RESID 45 (R): H 8.452 8.452 8.280 0.172 RESID 46 (T): N 105.128 105.128 111.327 -6.199 RESID 46 (T): HA 4.180 4.180 4.399 -0.219 RESID 46 (T): CA 58.368 58.368 62.320 -3.952 RESID 46 (T): CB 67.991 67.991 69.724 -1.733 RESID 46 (T): H 6.842 6.842 7.489 -0.647 RESID 47 (D): N 120.147 120.147 120.345 -0.198 RESID 47 (D): HA 4.273 4.273 4.341 -0.068 RESID 47 (D): CA 53.593 53.593 55.888 -2.295 RESID 47 (D): CB 37.748 37.748 39.920 -2.172 RESID 47 (D): H 8.650 8.650 8.145 0.505 RESID 48 (E): N 117.574 117.574 118.426 -0.852 RESID 48 (E): HA 4.294 4.294 4.217 0.077 RESID 48 (E): CA 53.743 53.743 57.513 -3.770 RESID 48 (E): CB 29.503 29.503 30.614 -1.111 RESID 48 (E): H 7.454 7.454 7.810 -0.356 RESID 49 (Q): N 119.154 119.154 120.642 -1.488 RESID 49 (Q): HA 5.649 5.649 5.025 0.624 RESID 49 (Q): CA 50.614 50.614 54.673 -4.059 RESID 49 (Q): CB 29.447 29.447 32.975 -3.528 RESID 49 (Q): H 8.314 8.314 8.413 -0.099 RESID 50 (G): N 108.506 108.506 107.562 0.944 RESID 50 (G): CA 42.255 42.255 43.970 -1.715 RESID 50 (G): H 7.795 7.795 8.041 -0.246 RESID 51 (L): N 119.484 119.484 122.086 -2.602 RESID 51 (L): HA 5.378 5.378 5.212 0.166 RESID 51 (L): CA 51.274 51.274 54.219 -2.945 RESID 51 (L): CB 43.574 43.574 43.156 0.418 RESID 51 (L): H 7.748 7.748 7.795 -0.047 RESID 52 (I): N 114.127 114.127 116.992 -2.865 RESID 52 (I): HA 4.645 4.645 4.902 -0.257 RESID 52 (I): CA 57.340 57.340 59.646 -2.306 RESID 52 (I): CB 39.906 39.906 41.352 -1.446 RESID 52 (I): H 8.802 8.802 8.657 0.145 RESID 53 (V): N 120.370 120.370 121.585 -1.215 RESID 53 (V): HA 4.018 4.018 4.022 -0.004 RESID 53 (V): CA 56.467 56.467 59.381 -2.914 RESID 53 (V): CB 30.327 30.327 34.176 -3.849 RESID 53 (V): H 7.495 7.495 8.173 -0.678 RESID 54 (E): N 122.759 122.759 127.580 -4.821 RESID 54 (E): HA 3.590 3.590 3.878 -0.288 RESID 54 (E): CA 55.564 55.564 59.307 -3.744 RESID 54 (E): CB 26.426 26.426 29.228 -2.802 RESID 54 (E): H 8.104 8.104 8.408 -0.304 RESID 55 (D): N 114.708 114.708 119.312 -4.604 RESID 55 (D): HA 4.204 4.204 4.381 -0.177 RESID 55 (D): CA 53.286 53.286 56.181 -2.895 RESID 55 (D): CB 38.115 38.115 40.669 -2.554 RESID 55 (D): H 7.394 7.394 8.392 -0.998 RESID 56 (L): N 116.100 116.100 118.005 -1.905 RESID 56 (L): HA 4.398 4.398 4.645 -0.247 RESID 56 (L): CA 51.899 51.899 54.229 -2.330 RESID 56 (L): CB 39.564 39.564 43.269 -3.705 RESID 56 (L): H 7.121 7.121 7.260 -0.139 RESID 57 (V): N 109.850 109.850 115.867 -6.017 RESID 57 (V): HA 5.381 5.381 4.894 0.487 RESID 57 (V): CA 55.560 55.560 58.341 -2.781 RESID 57 (V): CB 33.744 33.744 34.093 -0.349 RESID 57 (V): H 7.438 7.438 7.281 0.157 RESID 58 (E): N 116.558 116.558 120.168 -3.610 RESID 58 (E): HA 4.835 4.835 4.607 0.228 RESID 58 (E): CA 50.156 50.156 54.215 -4.059 RESID 58 (E): CB 30.354 30.354 32.395 -2.041 RESID 58 (E): H 8.886 8.886 8.841 0.045 RESID 59 (E): N 121.900 121.900 123.610 -1.710 RESID 59 (E): HA 4.229 4.229 4.096 0.134 RESID 59 (E): CA 54.417 54.417 57.767 -3.350 RESID 59 (E): CB 27.517 27.517 29.610 -2.094 RESID 59 (E): H 8.659 8.659 8.690 -0.031 RESID 60 (V): N 122.505 122.505 126.643 -4.138 RESID 60 (V): HA 4.087 4.087 4.428 -0.341 RESID 60 (V): CA 59.466 59.466 59.490 -0.024 RESID 60 (V): CB 30.306 30.306 35.099 -4.793 RESID 60 (V): H 8.069 8.069 7.778 0.291 RESID 61 (G): N 112.799 112.799 110.793 2.006 RESID 61 (G): CA 42.709 42.709 45.365 -2.656 RESID 61 (G): H 8.383 8.383 8.517 -0.134 N HA C CA CB H RESID 4 (R): 4.261 0.598 ----- -3.989 -1.258 -0.238 RESID 5 (V): -6.915 0.033 ----- -3.526 -1.740 0.255 RESID 6 (R): 0.703 0.573 ----- -3.378 -1.821 0.525 RESID 7 (A): -1.557 0.301 ----- -1.331 -2.053 0.331 RESID 8 (I): 1.669 -0.213 ----- -1.317 -1.445 0.963 RESID 9 (L): 2.255 -0.413 ----- -2.274 -0.562 0.031 RESID 10 (P): ----- -0.365 ----- -3.324 -2.713 ----- RESID 11 (Y): -3.108 -0.619 ----- -1.536 -1.621 -0.205 RESID 12 (T): 6.452 -0.296 ----- -3.164 -2.586 0.163 RESID 13 (K): -1.663 -0.237 ----- -3.565 -2.717 -0.037 RESID 14 (V): 3.991 -0.155 ----- -2.329 -3.372 -0.778 RESID 15 (P): ----- -0.374 ----- -2.864 -2.019 ----- RESID 16 (D): -4.746 -0.096 ----- -1.733 -4.193 0.050 RESID 17 (T): -2.968 0.121 ----- -2.743 -0.086 -0.510 RESID 18 (D): -2.537 0.295 ----- -2.071 -2.464 0.170 RESID 19 (E): 0.190 0.212 ----- -2.902 -1.344 0.193 RESID 20 (I): -6.281 0.274 ----- -3.686 -1.768 -0.903 RESID 21 (S): -4.679 0.549 ----- -4.345 -2.092 0.431 RESID 22 (F): -2.533 -0.347 ----- -1.532 -3.059 1.500 RESID 23 (L): 1.092 -0.302 ----- -2.989 -3.940 -0.846 RESID 24 (K): -0.979 -0.741 ----- -2.042 -2.582 -0.363 RESID 25 (G): 0.543 ----- ----- -2.708 ----- -0.438 RESID 26 (D): 1.003 -0.401 ----- -1.089 -4.180 0.156 RESID 27 (M): 2.742 0.292 ----- -4.302 -4.327 0.584 RESID 28 (F): -1.628 -0.199 ----- -3.590 -4.655 0.086 RESID 29 (I): 2.640 -0.393 ----- -2.925 -3.830 -0.164 RESID 30 (V): 0.639 -0.118 ----- -4.053 -1.548 -0.315 RESID 31 (H): 0.226 -0.181 ----- -2.132 -5.134 0.316 RESID 32 (N): -4.726 0.015 ----- -2.322 -1.798 -0.008 RESID 33 (E): 3.900 -0.226 ----- -1.920 -3.961 0.085 RESID 34 (L): 0.159 0.025 ----- -2.666 -3.656 0.116 RESID 35 (E): -2.107 -0.279 ----- -1.954 -2.166 -0.295 RESID 36 (D): -3.330 -0.429 ----- -2.645 -3.694 0.368 RESID 37 (G): -2.784 ----- ----- -2.403 ----- -0.090 RESID 38 (W): -0.896 0.036 ----- -2.450 -2.250 -0.445 RESID 39 (M): 0.523 -0.085 ----- -2.161 -2.078 0.161 RESID 40 (W): -3.625 -0.021 ----- -3.591 -2.797 -0.081 RESID 41 (V): 1.131 -0.078 ----- -2.296 -0.683 -0.070 RESID 42 (T): -2.917 -0.005 ----- -1.858 -2.476 -0.186 RESID 43 (N): 0.392 -0.452 ----- -1.410 -2.334 -0.202 RESID 44 (L): 1.034 -0.098 ----- -1.853 -2.281 0.481 RESID 45 (R): 0.978 0.078 ----- -2.167 -2.989 0.172 RESID 46 (T): -6.199 -0.219 ----- -3.952 -1.733 -0.647 RESID 47 (D): -0.198 -0.068 ----- -2.295 -2.172 0.505 RESID 48 (E): -0.852 0.077 ----- -3.770 -1.111 -0.356 RESID 49 (Q): -1.488 0.624 ----- -4.059 -3.528 -0.099 RESID 50 (G): 0.944 ----- ----- -1.715 ----- -0.246 RESID 51 (L): -2.602 0.166 ----- -2.945 0.418 -0.047 RESID 52 (I): -2.865 -0.257 ----- -2.306 -1.446 0.145 RESID 53 (V): -1.215 -0.004 ----- -2.914 -3.849 -0.678 RESID 54 (E): -4.821 -0.288 ----- -3.744 -2.802 -0.304 RESID 55 (D): -4.604 -0.177 ----- -2.895 -2.554 -0.998 RESID 56 (L): -1.905 -0.247 ----- -2.330 -3.705 -0.139 RESID 57 (V): -6.017 0.487 ----- -2.781 -0.349 0.157 RESID 58 (E): -3.610 0.228 ----- -4.059 -2.041 0.045 RESID 59 (E): -1.710 0.134 ----- -3.350 -2.094 -0.031 RESID 60 (V): -4.138 -0.341 ----- -0.024 -4.793 0.291 RESID 61 (G): 2.006 ----- ----- -2.656 ----- -0.134 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 57 Average Difference: 1.028 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 55 Average Difference: 0.072 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.796 ppm Count: 59 Average Difference: 2.629 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 2.747 ppm Count: 55 Average Difference: 2.468 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 57 Average Difference: 0.020 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 120.418 2.754 RESID 3 (R): HA 4.298 4.298 4.565 -0.267 RESID 3 (R): CA 54.177 54.177 54.696 -0.519 RESID 3 (R): CB 29.313 29.313 34.238 -4.925 RESID 3 (R): H 8.600 8.600 8.129 0.471 RESID 4 (R): N 122.811 122.811 120.063 2.748 RESID 4 (R): HA 5.445 5.445 4.709 0.736 RESID 4 (R): CA 51.948 51.948 55.566 -3.618 RESID 4 (R): CB 30.814 30.814 34.088 -3.274 RESID 4 (R): H 8.458 8.458 8.727 -0.269 RESID 5 (V): N 112.133 112.133 116.891 -4.758 RESID 5 (V): HA 5.084 5.084 5.167 -0.083 RESID 5 (V): CA 55.894 55.894 59.313 -3.419 RESID 5 (V): CB 33.614 33.614 35.213 -1.599 RESID 5 (V): H 8.173 8.173 8.305 -0.132 RESID 6 (R): N 120.981 120.981 120.840 0.141 RESID 6 (R): HA 5.615 5.615 5.019 0.596 RESID 6 (R): CA 50.883 50.883 54.082 -3.199 RESID 6 (R): CB 32.664 32.664 34.450 -1.786 RESID 6 (R): H 9.102 9.102 8.398 0.704 RESID 7 (A): N 127.309 127.309 128.777 -1.468 RESID 7 (A): HA 4.825 4.825 4.810 0.015 RESID 7 (A): CA 50.010 50.010 51.202 -1.192 RESID 7 (A): CB 18.560 18.560 20.753 -2.193 RESID 7 (A): H 9.300 9.300 9.064 0.236 RESID 8 (I): N 119.944 119.944 118.346 1.598 RESID 8 (I): HA 4.293 4.293 4.527 -0.234 RESID 8 (I): CA 59.073 59.073 60.825 -1.752 RESID 8 (I): CB 36.125 36.125 38.385 -2.260 RESID 8 (I): H 9.095 9.095 8.412 0.683 RESID 9 (L): N 123.267 123.267 120.964 2.303 RESID 9 (L): HA 4.549 4.549 4.955 -0.406 RESID 9 (L): CA 49.936 49.936 51.979 -2.043 RESID 9 (L): CB 44.882 44.882 45.477 -0.595 RESID 9 (L): H 7.738 7.738 7.680 0.058 RESID 10 (P): HA 4.534 4.534 4.640 -0.106 RESID 10 (P): CA 59.146 59.146 62.158 -3.012 RESID 10 (P): CB 30.365 30.365 32.638 -2.273 RESID 11 (Y): N 117.178 117.178 118.459 -1.281 RESID 11 (Y): HA 4.070 4.070 4.433 -0.363 RESID 11 (Y): CA 56.303 56.303 57.391 -1.087 RESID 11 (Y): CB 39.864 39.864 40.949 -1.085 RESID 11 (Y): H 7.754 7.754 8.664 -0.910 RESID 12 (T): N 125.004 125.004 119.718 5.286 RESID 12 (T): HA 4.224 4.224 4.241 -0.017 RESID 12 (T): CA 57.833 57.833 59.982 -2.149 RESID 12 (T): CB 66.962 66.962 69.200 -2.238 RESID 12 (T): H 7.149 7.149 7.647 -0.498 RESID 13 (K): N 123.175 123.175 126.813 -3.638 RESID 13 (K): HA 4.148 4.148 4.353 -0.205 RESID 13 (K): CA 52.749 52.749 55.052 -2.303 RESID 13 (K): CB 30.350 30.350 33.728 -3.378 RESID 13 (K): H 8.121 8.121 8.139 -0.018 RESID 14 (V): N 126.091 126.091 120.542 5.549 RESID 14 (V): HA 4.048 4.048 4.427 -0.379 RESID 14 (V): CA 58.059 58.059 59.261 -1.202 RESID 14 (V): CB 29.394 29.394 32.124 -2.730 RESID 14 (V): H 8.061 8.061 8.534 -0.473 RESID 15 (P): HA 4.120 4.120 4.304 -0.184 RESID 15 (P): CA 61.050 61.050 63.894 -2.844 RESID 15 (P): CB 29.695 29.695 32.273 -2.579 RESID 16 (D): N 115.188 115.188 116.101 -0.913 RESID 16 (D): HA 4.287 4.287 4.397 -0.110 RESID 16 (D): CA 53.189 53.189 55.447 -2.258 RESID 16 (D): CB 36.311 36.311 40.673 -4.362 RESID 16 (D): H 8.808 8.808 8.963 -0.155 RESID 17 (T): N 106.185 106.185 112.506 -6.321 RESID 17 (T): HA 4.704 4.704 4.597 0.107 RESID 17 (T): CA 58.069 58.069 61.272 -3.203 RESID 17 (T): CB 70.764 70.764 70.456 0.308 RESID 17 (T): H 7.264 7.264 7.481 -0.217 RESID 18 (D): N 117.426 117.426 119.593 -2.167 RESID 18 (D): HA 4.963 4.963 4.720 0.243 RESID 18 (D): CA 51.920 51.920 54.306 -2.386 RESID 18 (D): CB 38.059 38.059 40.673 -2.614 RESID 18 (D): H 8.855 8.855 8.672 0.183 RESID 19 (E): N 119.666 119.666 118.978 0.688 RESID 19 (E): HA 4.694 4.694 4.248 0.446 RESID 19 (E): CA 54.515 54.515 56.784 -2.269 RESID 19 (E): CB 29.535 29.535 31.082 -1.547 RESID 19 (E): H 7.603 7.603 7.422 0.181 RESID 20 (I): N 109.127 109.127 113.463 -4.336 RESID 20 (I): HA 4.853 4.853 4.581 0.272 RESID 20 (I): CA 56.257 56.257 59.705 -3.448 RESID 20 (I): CB 38.401 38.401 41.904 -3.503 RESID 20 (I): H 6.909 6.909 7.965 -1.056 RESID 21 (S): N 117.834 117.834 116.245 1.589 RESID 21 (S): HA 4.796 4.796 5.408 -0.612 RESID 21 (S): CA 54.907 54.907 56.967 -2.060 RESID 21 (S): CB 61.426 61.426 65.372 -3.946 RESID 21 (S): H 8.738 8.738 8.357 0.381 RESID 22 (F): N 116.177 116.177 115.404 0.773 RESID 22 (F): HA 4.665 4.665 5.080 -0.415 RESID 22 (F): CA 53.807 53.807 57.027 -3.220 RESID 22 (F): CB 38.324 38.324 40.997 -2.673 RESID 22 (F): H 8.860 8.860 8.136 0.724 RESID 23 (L): N 121.283 121.283 119.196 2.087 RESID 23 (L): HA 4.611 4.611 4.796 -0.185 RESID 23 (L): CA 49.953 49.953 53.280 -3.327 RESID 23 (L): CB 41.634 41.634 46.397 -4.763 RESID 23 (L): H 8.681 8.681 8.731 -0.050 RESID 24 (K): N 119.660 119.660 121.374 -1.714 RESID 24 (K): HA 3.322 3.322 3.931 -0.609 RESID 24 (K): CA 56.428 56.428 58.404 -1.976 RESID 24 (K): CB 29.987 29.987 32.525 -2.538 RESID 24 (K): H 8.076 8.076 8.438 -0.362 RESID 25 (G): N 115.402 115.402 114.718 0.684 RESID 25 (G): CA 42.313 42.313 45.073 -2.760 RESID 25 (G): H 8.569 8.569 8.720 -0.151 RESID 26 (D): N 122.287 122.287 120.964 1.323 RESID 26 (D): HA 4.307 4.307 4.683 -0.376 RESID 26 (D): CA 53.273 53.273 54.918 -1.645 RESID 26 (D): CB 37.932 37.932 41.796 -3.864 RESID 26 (D): H 7.847 7.847 7.815 0.032 RESID 27 (M): N 119.570 119.570 116.131 3.439 RESID 27 (M): HA 5.070 5.070 4.955 0.115 RESID 27 (M): CA 50.485 50.485 54.255 -3.771 RESID 27 (M): CB 32.786 32.786 36.668 -3.882 RESID 27 (M): H 8.117 8.117 8.018 0.099 RESID 28 (F): N 116.911 116.911 117.692 -0.781 RESID 28 (F): HA 5.659 5.659 5.723 -0.064 RESID 28 (F): CA 52.237 52.237 56.395 -4.158 RESID 28 (F): CB 39.127 39.127 43.575 -4.448 RESID 28 (F): H 8.909 8.909 8.879 0.030 RESID 29 (I): N 118.126 118.126 113.151 4.975 RESID 29 (I): HA 4.554 4.554 4.545 0.009 RESID 29 (I): CA 56.548 56.548 59.775 -3.227 RESID 29 (I): CB 37.618 37.618 41.745 -4.127 RESID 29 (I): H 8.060 8.060 8.072 -0.012 RESID 30 (V): N 125.411 125.411 122.313 3.098 RESID 30 (V): HA 3.864 3.864 4.007 -0.143 RESID 30 (V): CA 59.874 59.874 63.708 -3.834 RESID 30 (V): CB 29.863 29.863 32.100 -2.237 RESID 30 (V): H 8.331 8.331 8.400 -0.069 RESID 31 (H): N 127.208 127.208 127.350 -0.142 RESID 31 (H): HA 4.698 4.698 4.876 -0.178 RESID 31 (H): CA 54.672 54.672 57.432 -2.760 RESID 31 (H): CB 28.040 28.040 33.177 -5.137 RESID 31 (H): H 9.289 9.289 8.944 0.345 RESID 32 (N): N 112.446 112.446 116.808 -4.362 RESID 32 (N): HA 4.950 4.950 5.004 -0.054 RESID 32 (N): CA 50.672 50.672 53.066 -2.394 RESID 32 (N): CB 39.290 39.290 42.149 -2.859 RESID 32 (N): H 7.866 7.866 8.231 -0.365 RESID 33 (E): N 123.553 123.553 120.788 2.765 RESID 33 (E): HA 4.405 4.405 4.674 -0.269 RESID 33 (E): CA 54.104 54.104 56.118 -2.014 RESID 33 (E): CB 27.678 27.678 31.730 -4.052 RESID 33 (E): H 8.723 8.723 8.671 0.052 RESID 34 (L): N 125.739 125.739 125.655 0.084 RESID 34 (L): HA 4.650 4.650 4.665 -0.015 RESID 34 (L): CA 51.344 51.344 54.018 -2.674 RESID 34 (L): CB 39.813 39.813 43.707 -3.894 RESID 34 (L): H 8.488 8.488 8.300 0.188 RESID 35 (E): N 117.915 117.915 120.540 -2.625 RESID 35 (E): HA 4.289 4.289 4.615 -0.326 RESID 35 (E): CA 54.432 54.432 56.704 -2.272 RESID 35 (E): CB 27.756 27.756 29.711 -1.955 RESID 35 (E): H 8.174 8.174 8.614 -0.440 RESID 36 (D): N 116.640 116.640 120.867 -4.227 RESID 36 (D): HA 4.363 4.363 4.827 -0.464 RESID 36 (D): CA 52.392 52.392 54.828 -2.436 RESID 36 (D): CB 37.268 37.268 41.704 -4.436 RESID 36 (D): H 8.755 8.755 8.632 0.123 RESID 37 (G): N 104.775 104.775 107.976 -3.201 RESID 37 (G): CA 43.066 43.066 45.318 -2.252 RESID 37 (G): H 8.235 8.235 8.380 -0.145 RESID 38 (W): N 119.789 119.789 119.807 -0.018 RESID 38 (W): HA 4.952 4.952 5.471 -0.519 RESID 38 (W): CA 54.689 54.689 55.680 -0.991 RESID 38 (W): CB 28.348 28.348 31.988 -3.640 RESID 38 (W): H 7.331 7.331 7.787 -0.456 RESID 39 (M): N 118.460 118.460 118.359 0.101 RESID 39 (M): HA 4.941 4.941 5.099 -0.158 RESID 39 (M): CA 52.194 52.194 54.823 -2.629 RESID 39 (M): CB 35.101 35.101 37.083 -1.982 RESID 39 (M): H 9.330 9.330 9.139 0.191 RESID 40 (W): N 123.201 123.201 124.542 -1.341 RESID 40 (W): HA 5.068 5.068 5.321 -0.253 RESID 40 (W): CA 54.321 54.321 57.468 -3.147 RESID 40 (W): CB 27.857 27.857 32.036 -4.179 RESID 40 (W): H 8.777 8.777 8.433 0.344 RESID 41 (V): N 120.754 120.754 117.254 3.500 RESID 41 (V): HA 5.447 5.447 5.412 0.035 RESID 41 (V): CA 56.711 56.711 59.635 -2.924 RESID 41 (V): CB 34.428 34.428 35.325 -0.897 RESID 41 (V): H 8.755 8.755 8.756 -0.001 RESID 42 (T): N 112.967 112.967 115.383 -2.416 RESID 42 (T): HA 4.999 4.999 5.048 -0.049 RESID 42 (T): CA 59.763 59.763 61.433 -1.670 RESID 42 (T): CB 68.696 68.696 71.063 -2.367 RESID 42 (T): H 8.142 8.142 8.316 -0.174 RESID 43 (N): N 124.680 124.680 124.982 -0.302 RESID 43 (N): HA 4.409 4.409 4.363 0.046 RESID 43 (N): CA 50.340 50.340 52.095 -1.755 RESID 43 (N): CB 36.786 36.786 39.151 -2.365 RESID 43 (N): H 8.848 8.848 9.138 -0.290 RESID 44 (L): N 126.753 126.753 124.987 1.766 RESID 44 (L): HA 4.049 4.049 4.158 -0.109 RESID 44 (L): CA 54.255 54.255 55.842 -1.587 RESID 44 (L): CB 38.647 38.647 40.744 -2.097 RESID 44 (L): H 8.841 8.841 8.431 0.410 RESID 45 (R): N 119.154 119.154 116.710 2.444 RESID 45 (R): HA 4.155 4.155 4.114 0.041 RESID 45 (R): CA 56.319 56.319 57.859 -1.540 RESID 45 (R): CB 27.552 27.552 30.760 -3.208 RESID 45 (R): H 8.452 8.452 7.764 0.688 RESID 46 (T): N 105.128 105.128 111.077 -5.949 RESID 46 (T): HA 4.180 4.180 4.367 -0.187 RESID 46 (T): CA 58.368 58.368 62.636 -4.268 RESID 46 (T): CB 67.991 67.991 69.494 -1.503 RESID 46 (T): H 6.842 6.842 7.569 -0.727 RESID 47 (D): N 120.147 120.147 120.521 -0.374 RESID 47 (D): HA 4.273 4.273 4.286 -0.013 RESID 47 (D): CA 53.593 53.593 55.677 -2.084 RESID 47 (D): CB 37.748 37.748 40.424 -2.676 RESID 47 (D): H 8.650 8.650 8.062 0.588 RESID 48 (E): N 117.574 117.574 118.580 -1.006 RESID 48 (E): HA 4.294 4.294 4.243 0.051 RESID 48 (E): CA 53.743 53.743 57.428 -3.685 RESID 48 (E): CB 29.503 29.503 30.602 -1.099 RESID 48 (E): H 7.454 7.454 7.789 -0.335 RESID 49 (Q): N 119.154 119.154 121.167 -2.013 RESID 49 (Q): HA 5.649 5.649 5.078 0.571 RESID 49 (Q): CA 50.614 50.614 54.426 -3.812 RESID 49 (Q): CB 29.447 29.447 33.141 -3.694 RESID 49 (Q): H 8.314 8.314 8.450 -0.136 RESID 50 (G): N 108.506 108.506 107.821 0.685 RESID 50 (G): CA 42.255 42.255 44.214 -1.959 RESID 50 (G): H 7.795 7.795 7.739 0.056 RESID 51 (L): N 119.484 119.484 121.075 -1.591 RESID 51 (L): HA 5.378 5.378 5.149 0.229 RESID 51 (L): CA 51.274 51.274 54.172 -2.898 RESID 51 (L): CB 43.574 43.574 44.047 -0.473 RESID 51 (L): H 7.748 7.748 7.609 0.139 RESID 52 (I): N 114.127 114.127 115.372 -1.245 RESID 52 (I): HA 4.645 4.645 4.649 -0.004 RESID 52 (I): CA 57.340 57.340 59.284 -1.944 RESID 52 (I): CB 39.906 39.906 41.007 -1.101 RESID 52 (I): H 8.802 8.802 8.828 -0.026 RESID 53 (V): N 120.370 120.370 121.311 -0.941 RESID 53 (V): HA 4.018 4.018 3.863 0.155 RESID 53 (V): CA 56.467 56.467 58.605 -2.138 RESID 53 (V): CB 30.327 30.327 33.718 -3.391 RESID 53 (V): H 7.495 7.495 7.853 -0.358 RESID 54 (E): N 122.759 122.759 125.176 -2.417 RESID 54 (E): HA 3.590 3.590 3.934 -0.344 RESID 54 (E): CA 55.564 55.564 58.203 -2.639 RESID 54 (E): CB 26.426 26.426 29.187 -2.761 RESID 54 (E): H 8.104 8.104 7.979 0.125 RESID 55 (D): N 114.708 114.708 119.293 -4.585 RESID 55 (D): HA 4.204 4.204 4.456 -0.252 RESID 55 (D): CA 53.286 53.286 55.909 -2.623 RESID 55 (D): CB 38.115 38.115 40.590 -2.475 RESID 55 (D): H 7.394 7.394 8.234 -0.840 RESID 56 (L): N 116.100 116.100 118.664 -2.564 RESID 56 (L): HA 4.398 4.398 4.665 -0.267 RESID 56 (L): CA 51.899 51.899 54.241 -2.342 RESID 56 (L): CB 39.564 39.564 43.218 -3.654 RESID 56 (L): H 7.121 7.121 7.328 -0.207 RESID 57 (V): N 109.850 109.850 114.091 -4.241 RESID 57 (V): HA 5.381 5.381 4.897 0.484 RESID 57 (V): CA 55.560 55.560 59.015 -3.455 RESID 57 (V): CB 33.744 33.744 35.834 -2.090 RESID 57 (V): H 7.438 7.438 7.251 0.187 RESID 58 (E): N 116.558 116.558 120.535 -3.977 RESID 58 (E): HA 4.835 4.835 4.616 0.219 RESID 58 (E): CA 50.156 50.156 53.935 -3.779 RESID 58 (E): CB 30.354 30.354 32.706 -2.352 RESID 58 (E): H 8.886 8.886 8.908 -0.022 RESID 59 (E): N 121.900 121.900 123.200 -1.300 RESID 59 (E): HA 4.229 4.229 4.165 0.064 RESID 59 (E): CA 54.417 54.417 57.584 -3.167 RESID 59 (E): CB 27.517 27.517 30.011 -2.494 RESID 59 (E): H 8.659 8.659 8.769 -0.110 RESID 60 (V): N 122.505 122.505 125.232 -2.727 RESID 60 (V): HA 4.087 4.087 4.480 -0.393 RESID 60 (V): CA 59.466 59.466 59.230 0.236 RESID 60 (V): CB 30.306 30.306 35.177 -4.871 RESID 60 (V): H 8.069 8.069 7.787 0.282 RESID 61 (G): N 112.799 112.799 111.630 1.169 RESID 61 (G): CA 42.709 42.709 45.460 -2.751 RESID 61 (G): H 8.383 8.383 8.531 -0.148 N HA C CA CB H RESID 4 (R): 2.748 0.736 ----- -3.618 -3.274 -0.269 RESID 5 (V): -4.758 -0.083 ----- -3.419 -1.599 -0.132 RESID 6 (R): 0.141 0.596 ----- -3.199 -1.786 0.704 RESID 7 (A): -1.468 0.015 ----- -1.192 -2.193 0.236 RESID 8 (I): 1.598 -0.234 ----- -1.752 -2.260 0.683 RESID 9 (L): 2.303 -0.406 ----- -2.043 -0.595 0.058 RESID 10 (P): ----- -0.106 ----- -3.012 -2.273 ----- RESID 11 (Y): -1.281 -0.363 ----- -1.087 -1.085 -0.910 RESID 12 (T): 5.286 -0.017 ----- -2.149 -2.238 -0.498 RESID 13 (K): -3.638 -0.205 ----- -2.303 -3.378 -0.018 RESID 14 (V): 5.549 -0.379 ----- -1.202 -2.730 -0.473 RESID 15 (P): ----- -0.184 ----- -2.844 -2.579 ----- RESID 16 (D): -0.913 -0.110 ----- -2.258 -4.362 -0.155 RESID 17 (T): -6.321 0.107 ----- -3.203 0.308 -0.217 RESID 18 (D): -2.167 0.243 ----- -2.386 -2.614 0.183 RESID 19 (E): 0.688 0.446 ----- -2.269 -1.547 0.181 RESID 20 (I): -4.336 0.272 ----- -3.448 -3.503 -1.056 RESID 21 (S): 1.589 -0.612 ----- -2.060 -3.946 0.381 RESID 22 (F): 0.773 -0.415 ----- -3.220 -2.673 0.724 RESID 23 (L): 2.087 -0.185 ----- -3.327 -4.763 -0.050 RESID 24 (K): -1.714 -0.609 ----- -1.976 -2.538 -0.362 RESID 25 (G): 0.684 ----- ----- -2.760 ----- -0.151 RESID 26 (D): 1.323 -0.376 ----- -1.645 -3.864 0.032 RESID 27 (M): 3.439 0.115 ----- -3.771 -3.882 0.099 RESID 28 (F): -0.781 -0.064 ----- -4.158 -4.448 0.030 RESID 29 (I): 4.975 0.009 ----- -3.227 -4.127 -0.012 RESID 30 (V): 3.098 -0.143 ----- -3.834 -2.237 -0.069 RESID 31 (H): -0.142 -0.178 ----- -2.760 -5.137 0.345 RESID 32 (N): -4.362 -0.054 ----- -2.394 -2.859 -0.365 RESID 33 (E): 2.765 -0.269 ----- -2.014 -4.052 0.052 RESID 34 (L): 0.084 -0.015 ----- -2.674 -3.894 0.188 RESID 35 (E): -2.625 -0.326 ----- -2.272 -1.955 -0.440 RESID 36 (D): -4.227 -0.464 ----- -2.436 -4.436 0.123 RESID 37 (G): -3.201 ----- ----- -2.252 ----- -0.145 RESID 38 (W): -0.018 -0.519 ----- -0.991 -3.640 -0.456 RESID 39 (M): 0.101 -0.158 ----- -2.629 -1.982 0.191 RESID 40 (W): -1.341 -0.253 ----- -3.147 -4.179 0.344 RESID 41 (V): 3.500 0.035 ----- -2.924 -0.897 -0.001 RESID 42 (T): -2.416 -0.049 ----- -1.670 -2.367 -0.174 RESID 43 (N): -0.302 0.046 ----- -1.755 -2.365 -0.290 RESID 44 (L): 1.766 -0.109 ----- -1.587 -2.097 0.410 RESID 45 (R): 2.444 0.041 ----- -1.540 -3.208 0.688 RESID 46 (T): -5.949 -0.187 ----- -4.268 -1.503 -0.727 RESID 47 (D): -0.374 -0.013 ----- -2.084 -2.676 0.588 RESID 48 (E): -1.006 0.051 ----- -3.685 -1.099 -0.335 RESID 49 (Q): -2.013 0.571 ----- -3.812 -3.694 -0.136 RESID 50 (G): 0.685 ----- ----- -1.959 ----- 0.056 RESID 51 (L): -1.591 0.229 ----- -2.898 -0.473 0.139 RESID 52 (I): -1.245 -0.004 ----- -1.944 -1.101 -0.026 RESID 53 (V): -0.941 0.155 ----- -2.138 -3.391 -0.358 RESID 54 (E): -2.417 -0.344 ----- -2.639 -2.761 0.125 RESID 55 (D): -4.585 -0.252 ----- -2.623 -2.475 -0.840 RESID 56 (L): -2.564 -0.267 ----- -2.342 -3.654 -0.207 RESID 57 (V): -4.241 0.484 ----- -3.455 -2.090 0.187 RESID 58 (E): -3.977 0.219 ----- -3.779 -2.352 -0.022 RESID 59 (E): -1.300 0.064 ----- -3.167 -2.494 -0.110 RESID 60 (V): -2.727 -0.393 ----- 0.236 -4.871 0.282 RESID 61 (G): 1.169 ----- ----- -2.751 ----- -0.148 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 57 Average Difference: 0.516 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 55 Average Difference: 0.076 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.670 ppm Count: 59 Average Difference: 2.512 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 3.037 ppm Count: 55 Average Difference: 2.778 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 57 Average Difference: 0.029 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 120.707 2.465 RESID 3 (R): HA 4.298 4.298 4.803 -0.505 RESID 3 (R): CA 54.177 54.177 54.754 -0.577 RESID 3 (R): CB 29.313 29.313 32.534 -3.221 RESID 3 (R): H 8.600 8.600 7.810 0.790 RESID 4 (R): N 122.811 122.811 117.704 5.107 RESID 4 (R): HA 5.445 5.445 4.744 0.701 RESID 4 (R): CA 51.948 51.948 55.053 -3.104 RESID 4 (R): CB 30.814 30.814 33.456 -2.642 RESID 4 (R): H 8.458 8.458 7.938 0.520 RESID 5 (V): N 112.133 112.133 113.345 -1.212 RESID 5 (V): HA 5.084 5.084 5.179 -0.095 RESID 5 (V): CA 55.894 55.894 59.559 -3.664 RESID 5 (V): CB 33.614 33.614 35.894 -2.280 RESID 5 (V): H 8.173 8.173 8.516 -0.343 RESID 6 (R): N 120.981 120.981 120.632 0.349 RESID 6 (R): HA 5.615 5.615 5.100 0.515 RESID 6 (R): CA 50.883 50.883 54.470 -3.587 RESID 6 (R): CB 32.664 32.664 35.238 -2.574 RESID 6 (R): H 9.102 9.102 8.770 0.332 RESID 7 (A): N 127.309 127.309 128.099 -0.790 RESID 7 (A): HA 4.825 4.825 5.123 -0.298 RESID 7 (A): CA 50.010 50.010 51.057 -1.047 RESID 7 (A): CB 18.560 18.560 20.520 -1.960 RESID 7 (A): H 9.300 9.300 9.063 0.237 RESID 8 (I): N 119.944 119.944 119.790 0.154 RESID 8 (I): HA 4.293 4.293 4.490 -0.197 RESID 8 (I): CA 59.073 59.073 60.675 -1.601 RESID 8 (I): CB 36.125 36.125 37.960 -1.835 RESID 8 (I): H 9.095 9.095 8.715 0.380 RESID 9 (L): N 123.267 123.267 121.057 2.210 RESID 9 (L): HA 4.549 4.549 4.917 -0.368 RESID 9 (L): CA 49.936 49.936 52.065 -2.129 RESID 9 (L): CB 44.882 44.882 45.471 -0.590 RESID 9 (L): H 7.738 7.738 7.662 0.076 RESID 10 (P): HA 4.534 4.534 4.705 -0.171 RESID 10 (P): CA 59.146 59.146 62.447 -3.301 RESID 10 (P): CB 30.365 30.365 32.539 -2.174 RESID 11 (Y): N 117.178 117.178 120.917 -3.739 RESID 11 (Y): HA 4.070 4.070 4.523 -0.453 RESID 11 (Y): CA 56.303 56.303 56.817 -0.514 RESID 11 (Y): CB 39.864 39.864 41.952 -2.088 RESID 11 (Y): H 7.754 7.754 8.646 -0.892 RESID 12 (T): N 125.004 125.004 119.306 5.698 RESID 12 (T): HA 4.224 4.224 4.297 -0.073 RESID 12 (T): CA 57.833 57.833 60.886 -3.053 RESID 12 (T): CB 66.962 66.962 69.895 -2.933 RESID 12 (T): H 7.149 7.149 6.886 0.263 RESID 13 (K): N 123.175 123.175 125.047 -1.872 RESID 13 (K): HA 4.148 4.148 4.319 -0.171 RESID 13 (K): CA 52.749 52.749 56.051 -3.302 RESID 13 (K): CB 30.350 30.350 33.172 -2.822 RESID 13 (K): H 8.121 8.121 8.066 0.055 RESID 14 (V): N 126.091 126.091 121.806 4.285 RESID 14 (V): HA 4.048 4.048 4.248 -0.200 RESID 14 (V): CA 58.059 58.059 59.811 -1.752 RESID 14 (V): CB 29.394 29.394 31.729 -2.335 RESID 14 (V): H 8.061 8.061 8.546 -0.485 RESID 15 (P): HA 4.120 4.120 4.527 -0.407 RESID 15 (P): CA 61.050 61.050 62.800 -1.750 RESID 15 (P): CB 29.695 29.695 32.355 -2.660 RESID 16 (D): N 115.188 115.188 116.804 -1.616 RESID 16 (D): HA 4.287 4.287 4.451 -0.164 RESID 16 (D): CA 53.189 53.189 55.063 -1.874 RESID 16 (D): CB 36.311 36.311 40.125 -3.814 RESID 16 (D): H 8.808 8.808 9.014 -0.206 RESID 17 (T): N 106.185 106.185 108.911 -2.726 RESID 17 (T): HA 4.704 4.704 4.594 0.110 RESID 17 (T): CA 58.069 58.069 59.844 -1.775 RESID 17 (T): CB 70.764 70.764 71.584 -0.820 RESID 17 (T): H 7.264 7.264 7.356 -0.092 RESID 18 (D): N 117.426 117.426 119.698 -2.272 RESID 18 (D): HA 4.963 4.963 4.640 0.323 RESID 18 (D): CA 51.920 51.920 54.883 -2.963 RESID 18 (D): CB 38.059 38.059 40.836 -2.777 RESID 18 (D): H 8.855 8.855 8.655 0.200 RESID 19 (E): N 119.666 119.666 118.137 1.529 RESID 19 (E): HA 4.694 4.694 4.689 0.005 RESID 19 (E): CA 54.515 54.515 55.534 -1.019 RESID 19 (E): CB 29.535 29.535 30.950 -1.415 RESID 19 (E): H 7.603 7.603 7.933 -0.330 RESID 20 (I): N 109.127 109.127 115.748 -6.621 RESID 20 (I): HA 4.853 4.853 4.602 0.251 RESID 20 (I): CA 56.257 56.257 59.668 -3.411 RESID 20 (I): CB 38.401 38.401 40.825 -2.424 RESID 20 (I): H 6.909 6.909 8.352 -1.443 RESID 21 (S): N 117.834 117.834 119.307 -1.473 RESID 21 (S): HA 4.796 4.796 4.886 -0.090 RESID 21 (S): CA 54.907 54.907 58.107 -3.200 RESID 21 (S): CB 61.426 61.426 63.815 -2.389 RESID 21 (S): H 8.738 8.738 8.558 0.180 RESID 22 (F): N 116.177 116.177 116.393 -0.216 RESID 22 (F): HA 4.665 4.665 4.935 -0.270 RESID 22 (F): CA 53.807 53.807 57.078 -3.271 RESID 22 (F): CB 38.324 38.324 41.318 -2.994 RESID 22 (F): H 8.860 8.860 7.718 1.142 RESID 23 (L): N 121.283 121.283 120.724 0.559 RESID 23 (L): HA 4.611 4.611 4.784 -0.173 RESID 23 (L): CA 49.953 49.953 53.148 -3.195 RESID 23 (L): CB 41.634 41.634 45.661 -4.027 RESID 23 (L): H 8.681 8.681 8.748 -0.067 RESID 24 (K): N 119.660 119.660 120.962 -1.302 RESID 24 (K): HA 3.322 3.322 4.076 -0.754 RESID 24 (K): CA 56.428 56.428 58.378 -1.950 RESID 24 (K): CB 29.987 29.987 32.392 -2.405 RESID 24 (K): H 8.076 8.076 8.489 -0.413 RESID 25 (G): N 115.402 115.402 115.138 0.264 RESID 25 (G): CA 42.313 42.313 44.906 -2.593 RESID 25 (G): H 8.569 8.569 8.873 -0.304 RESID 26 (D): N 122.287 122.287 121.229 1.058 RESID 26 (D): HA 4.307 4.307 4.841 -0.534 RESID 26 (D): CA 53.273 53.273 52.995 0.278 RESID 26 (D): CB 37.932 37.932 42.583 -4.651 RESID 26 (D): H 7.847 7.847 7.701 0.146 RESID 27 (M): N 119.570 119.570 118.063 1.507 RESID 27 (M): HA 5.070 5.070 4.719 0.351 RESID 27 (M): CA 50.485 50.485 54.351 -3.866 RESID 27 (M): CB 32.786 32.786 36.260 -3.474 RESID 27 (M): H 8.117 8.117 7.954 0.163 RESID 28 (F): N 116.911 116.911 116.428 0.483 RESID 28 (F): HA 5.659 5.659 5.625 0.034 RESID 28 (F): CA 52.237 52.237 55.609 -3.372 RESID 28 (F): CB 39.127 39.127 42.913 -3.787 RESID 28 (F): H 8.909 8.909 9.100 -0.191 RESID 29 (I): N 118.126 118.126 116.096 2.030 RESID 29 (I): HA 4.554 4.554 4.598 -0.044 RESID 29 (I): CA 56.548 56.548 59.896 -3.348 RESID 29 (I): CB 37.618 37.618 40.977 -3.359 RESID 29 (I): H 8.060 8.060 8.329 -0.269 RESID 30 (V): N 125.411 125.411 125.773 -0.362 RESID 30 (V): HA 3.864 3.864 3.994 -0.130 RESID 30 (V): CA 59.874 59.874 61.951 -2.077 RESID 30 (V): CB 29.863 29.863 32.055 -2.192 RESID 30 (V): H 8.331 8.331 8.034 0.297 RESID 31 (H): N 127.208 127.208 128.968 -1.760 RESID 31 (H): HA 4.698 4.698 4.672 0.026 RESID 31 (H): CA 54.672 54.672 58.979 -4.307 RESID 31 (H): CB 28.040 28.040 30.856 -2.816 RESID 31 (H): H 9.289 9.289 8.623 0.666 RESID 32 (N): N 112.446 112.446 115.461 -3.015 RESID 32 (N): HA 4.950 4.950 5.026 -0.076 RESID 32 (N): CA 50.672 50.672 52.864 -2.192 RESID 32 (N): CB 39.290 39.290 41.971 -2.681 RESID 32 (N): H 7.866 7.866 8.035 -0.169 RESID 33 (E): N 123.553 123.553 120.843 2.710 RESID 33 (E): HA 4.405 4.405 4.673 -0.268 RESID 33 (E): CA 54.104 54.104 55.861 -1.757 RESID 33 (E): CB 27.678 27.678 31.841 -4.163 RESID 33 (E): H 8.723 8.723 8.666 0.057 RESID 34 (L): N 125.739 125.739 125.147 0.592 RESID 34 (L): HA 4.650 4.650 4.648 0.002 RESID 34 (L): CA 51.344 51.344 53.588 -2.244 RESID 34 (L): CB 39.813 39.813 43.700 -3.887 RESID 34 (L): H 8.488 8.488 8.222 0.266 RESID 35 (E): N 117.915 117.915 119.775 -1.860 RESID 35 (E): HA 4.289 4.289 4.646 -0.357 RESID 35 (E): CA 54.432 54.432 56.383 -1.951 RESID 35 (E): CB 27.756 27.756 29.909 -2.153 RESID 35 (E): H 8.174 8.174 8.541 -0.367 RESID 36 (D): N 116.640 116.640 119.870 -3.230 RESID 36 (D): HA 4.363 4.363 4.785 -0.422 RESID 36 (D): CA 52.392 52.392 54.590 -2.198 RESID 36 (D): CB 37.268 37.268 41.211 -3.943 RESID 36 (D): H 8.755 8.755 8.274 0.481 RESID 37 (G): N 104.775 104.775 106.248 -1.473 RESID 37 (G): CA 43.066 43.066 45.439 -2.373 RESID 37 (G): H 8.235 8.235 8.509 -0.274 RESID 38 (W): N 119.789 119.789 119.562 0.227 RESID 38 (W): HA 4.952 4.952 5.400 -0.448 RESID 38 (W): CA 54.689 54.689 55.179 -0.490 RESID 38 (W): CB 28.348 28.348 32.560 -4.212 RESID 38 (W): H 7.331 7.331 7.531 -0.200 RESID 39 (M): N 118.460 118.460 117.638 0.822 RESID 39 (M): HA 4.941 4.941 4.961 -0.020 RESID 39 (M): CA 52.194 52.194 54.959 -2.764 RESID 39 (M): CB 35.101 35.101 36.837 -1.736 RESID 39 (M): H 9.330 9.330 9.071 0.259 RESID 40 (W): N 123.201 123.201 126.728 -3.527 RESID 40 (W): HA 5.068 5.068 4.974 0.094 RESID 40 (W): CA 54.321 54.321 58.662 -4.341 RESID 40 (W): CB 27.857 27.857 30.860 -3.003 RESID 40 (W): H 8.777 8.777 8.531 0.246 RESID 41 (V): N 120.754 120.754 120.138 0.616 RESID 41 (V): HA 5.447 5.447 5.371 0.076 RESID 41 (V): CA 56.711 56.711 59.114 -2.403 RESID 41 (V): CB 34.428 34.428 34.615 -0.188 RESID 41 (V): H 8.755 8.755 8.727 0.028 RESID 42 (T): N 112.967 112.967 114.352 -1.385 RESID 42 (T): HA 4.999 4.999 4.835 0.164 RESID 42 (T): CA 59.763 59.763 61.998 -2.235 RESID 42 (T): CB 68.696 68.696 71.639 -2.943 RESID 42 (T): H 8.142 8.142 8.328 -0.186 RESID 43 (N): N 124.680 124.680 124.799 -0.119 RESID 43 (N): HA 4.409 4.409 4.879 -0.470 RESID 43 (N): CA 50.340 50.340 52.464 -2.123 RESID 43 (N): CB 36.786 36.786 38.539 -1.753 RESID 43 (N): H 8.848 8.848 9.082 -0.234 RESID 44 (L): N 126.753 126.753 124.749 2.004 RESID 44 (L): HA 4.049 4.049 4.031 0.018 RESID 44 (L): CA 54.255 54.255 56.664 -2.409 RESID 44 (L): CB 38.647 38.647 40.974 -2.327 RESID 44 (L): H 8.841 8.841 8.073 0.768 RESID 45 (R): N 119.154 119.154 118.759 0.395 RESID 45 (R): HA 4.155 4.155 4.057 0.098 RESID 45 (R): CA 56.319 56.319 58.633 -2.313 RESID 45 (R): CB 27.552 27.552 30.555 -3.002 RESID 45 (R): H 8.452 8.452 7.952 0.500 RESID 46 (T): N 105.128 105.128 109.153 -4.025 RESID 46 (T): HA 4.180 4.180 4.413 -0.233 RESID 46 (T): CA 58.368 58.368 62.166 -3.798 RESID 46 (T): CB 67.991 67.991 69.781 -1.790 RESID 46 (T): H 6.842 6.842 7.917 -1.075 RESID 47 (D): N 120.147 120.147 120.530 -0.383 RESID 47 (D): HA 4.273 4.273 4.392 -0.119 RESID 47 (D): CA 53.593 53.593 55.685 -2.092 RESID 47 (D): CB 37.748 37.748 40.648 -2.900 RESID 47 (D): H 8.650 8.650 8.302 0.348 RESID 48 (E): N 117.574 117.574 119.643 -2.069 RESID 48 (E): HA 4.294 4.294 4.187 0.107 RESID 48 (E): CA 53.743 53.743 56.861 -3.118 RESID 48 (E): CB 29.503 29.503 29.669 -0.166 RESID 48 (E): H 7.454 7.454 7.895 -0.441 RESID 49 (Q): N 119.154 119.154 124.005 -4.851 RESID 49 (Q): HA 5.649 5.649 4.330 1.319 RESID 49 (Q): CA 50.614 50.614 56.557 -5.943 RESID 49 (Q): CB 29.447 29.447 30.082 -0.635 RESID 49 (Q): H 8.314 8.314 8.487 -0.173 RESID 50 (G): N 108.506 108.506 106.304 2.202 RESID 50 (G): CA 42.255 42.255 44.141 -1.885 RESID 50 (G): H 7.795 7.795 7.714 0.081 RESID 51 (L): N 119.484 119.484 120.758 -1.274 RESID 51 (L): HA 5.378 5.378 4.983 0.395 RESID 51 (L): CA 51.274 51.274 53.737 -2.463 RESID 51 (L): CB 43.574 43.574 44.718 -1.144 RESID 51 (L): H 7.748 7.748 7.745 0.003 RESID 52 (I): N 114.127 114.127 116.459 -2.332 RESID 52 (I): HA 4.645 4.645 4.780 -0.135 RESID 52 (I): CA 57.340 57.340 59.508 -2.168 RESID 52 (I): CB 39.906 39.906 41.392 -1.486 RESID 52 (I): H 8.802 8.802 8.455 0.347 RESID 53 (V): N 120.370 120.370 122.405 -2.035 RESID 53 (V): HA 4.018 4.018 3.636 0.382 RESID 53 (V): CA 56.467 56.467 60.422 -3.955 RESID 53 (V): CB 30.327 30.327 32.754 -2.427 RESID 53 (V): H 7.495 7.495 8.066 -0.571 RESID 54 (E): N 122.759 122.759 127.695 -4.936 RESID 54 (E): HA 3.590 3.590 3.913 -0.323 RESID 54 (E): CA 55.564 55.564 58.535 -2.971 RESID 54 (E): CB 26.426 26.426 29.198 -2.772 RESID 54 (E): H 8.104 8.104 8.492 -0.388 RESID 55 (D): N 114.708 114.708 120.794 -6.086 RESID 55 (D): HA 4.204 4.204 4.349 -0.145 RESID 55 (D): CA 53.286 53.286 56.544 -3.258 RESID 55 (D): CB 38.115 38.115 40.769 -2.654 RESID 55 (D): H 7.394 7.394 8.386 -0.992 RESID 56 (L): N 116.100 116.100 118.085 -1.985 RESID 56 (L): HA 4.398 4.398 4.721 -0.323 RESID 56 (L): CA 51.899 51.899 54.248 -2.349 RESID 56 (L): CB 39.564 39.564 43.251 -3.687 RESID 56 (L): H 7.121 7.121 7.408 -0.287 RESID 57 (V): N 109.850 109.850 114.776 -4.926 RESID 57 (V): HA 5.381 5.381 5.113 0.268 RESID 57 (V): CA 55.560 55.560 58.468 -2.908 RESID 57 (V): CB 33.744 33.744 34.862 -1.118 RESID 57 (V): H 7.438 7.438 7.264 0.174 RESID 58 (E): N 116.558 116.558 121.234 -4.676 RESID 58 (E): HA 4.835 4.835 4.659 0.176 RESID 58 (E): CA 50.156 50.156 53.980 -3.824 RESID 58 (E): CB 30.354 30.354 32.831 -2.477 RESID 58 (E): H 8.886 8.886 9.012 -0.126 RESID 59 (E): N 121.900 121.900 123.648 -1.748 RESID 59 (E): HA 4.229 4.229 4.234 -0.005 RESID 59 (E): CA 54.417 54.417 56.779 -2.362 RESID 59 (E): CB 27.517 27.517 29.263 -1.746 RESID 59 (E): H 8.659 8.659 8.640 0.019 RESID 60 (V): N 122.505 122.505 124.550 -2.045 RESID 60 (V): HA 4.087 4.087 4.176 -0.089 RESID 60 (V): CA 59.466 59.466 61.745 -2.279 RESID 60 (V): CB 30.306 30.306 33.121 -2.815 RESID 60 (V): H 8.069 8.069 7.749 0.320 RESID 61 (G): N 112.799 112.799 113.371 -0.572 RESID 61 (G): CA 42.709 42.709 44.530 -1.821 RESID 61 (G): H 8.383 8.383 8.509 -0.126 N HA C CA CB H RESID 4 (R): 5.107 0.701 ----- -3.104 -2.642 0.520 RESID 5 (V): -1.212 -0.095 ----- -3.664 -2.280 -0.343 RESID 6 (R): 0.349 0.515 ----- -3.587 -2.574 0.332 RESID 7 (A): -0.790 -0.298 ----- -1.047 -1.960 0.237 RESID 8 (I): 0.154 -0.197 ----- -1.601 -1.835 0.380 RESID 9 (L): 2.210 -0.368 ----- -2.129 -0.590 0.076 RESID 10 (P): ----- -0.171 ----- -3.301 -2.174 ----- RESID 11 (Y): -3.739 -0.453 ----- -0.514 -2.088 -0.892 RESID 12 (T): 5.698 -0.073 ----- -3.053 -2.933 0.263 RESID 13 (K): -1.872 -0.171 ----- -3.302 -2.822 0.055 RESID 14 (V): 4.285 -0.200 ----- -1.752 -2.335 -0.485 RESID 15 (P): ----- -0.407 ----- -1.750 -2.660 ----- RESID 16 (D): -1.616 -0.164 ----- -1.874 -3.814 -0.206 RESID 17 (T): -2.726 0.110 ----- -1.775 -0.820 -0.092 RESID 18 (D): -2.272 0.323 ----- -2.963 -2.777 0.200 RESID 19 (E): 1.529 0.005 ----- -1.019 -1.415 -0.330 RESID 20 (I): -6.621 0.251 ----- -3.411 -2.424 -1.443 RESID 21 (S): -1.473 -0.090 ----- -3.200 -2.389 0.180 RESID 22 (F): -0.216 -0.270 ----- -3.271 -2.994 1.142 RESID 23 (L): 0.559 -0.173 ----- -3.195 -4.027 -0.067 RESID 24 (K): -1.302 -0.754 ----- -1.950 -2.405 -0.413 RESID 25 (G): 0.264 ----- ----- -2.593 ----- -0.304 RESID 26 (D): 1.058 -0.534 ----- 0.278 -4.651 0.146 RESID 27 (M): 1.507 0.351 ----- -3.866 -3.474 0.163 RESID 28 (F): 0.483 0.034 ----- -3.372 -3.787 -0.191 RESID 29 (I): 2.030 -0.044 ----- -3.348 -3.359 -0.269 RESID 30 (V): -0.362 -0.130 ----- -2.077 -2.192 0.297 RESID 31 (H): -1.760 0.026 ----- -4.307 -2.816 0.666 RESID 32 (N): -3.015 -0.076 ----- -2.192 -2.681 -0.169 RESID 33 (E): 2.710 -0.268 ----- -1.757 -4.163 0.057 RESID 34 (L): 0.592 0.002 ----- -2.244 -3.887 0.266 RESID 35 (E): -1.860 -0.357 ----- -1.951 -2.153 -0.367 RESID 36 (D): -3.230 -0.422 ----- -2.198 -3.943 0.481 RESID 37 (G): -1.473 ----- ----- -2.373 ----- -0.274 RESID 38 (W): 0.227 -0.448 ----- -0.490 -4.212 -0.200 RESID 39 (M): 0.822 -0.020 ----- -2.764 -1.736 0.259 RESID 40 (W): -3.527 0.094 ----- -4.341 -3.003 0.246 RESID 41 (V): 0.616 0.076 ----- -2.403 -0.188 0.028 RESID 42 (T): -1.385 0.164 ----- -2.235 -2.943 -0.186 RESID 43 (N): -0.119 -0.470 ----- -2.123 -1.753 -0.234 RESID 44 (L): 2.004 0.018 ----- -2.409 -2.327 0.768 RESID 45 (R): 0.395 0.098 ----- -2.313 -3.002 0.500 RESID 46 (T): -4.025 -0.233 ----- -3.798 -1.790 -1.075 RESID 47 (D): -0.383 -0.119 ----- -2.092 -2.900 0.348 RESID 48 (E): -2.069 0.107 ----- -3.118 -0.166 -0.441 RESID 49 (Q): -4.851 1.319 ----- -5.943 -0.635 -0.173 RESID 50 (G): 2.202 ----- ----- -1.885 ----- 0.081 RESID 51 (L): -1.274 0.395 ----- -2.463 -1.144 0.003 RESID 52 (I): -2.332 -0.135 ----- -2.168 -1.486 0.347 RESID 53 (V): -2.035 0.382 ----- -3.955 -2.427 -0.571 RESID 54 (E): -4.936 -0.323 ----- -2.971 -2.772 -0.388 RESID 55 (D): -6.086 -0.145 ----- -3.258 -2.654 -0.992 RESID 56 (L): -1.985 -0.323 ----- -2.349 -3.687 -0.287 RESID 57 (V): -4.926 0.268 ----- -2.908 -1.118 0.174 RESID 58 (E): -4.676 0.176 ----- -3.824 -2.477 -0.126 RESID 59 (E): -1.748 -0.005 ----- -2.362 -1.746 0.019 RESID 60 (V): -2.045 -0.089 ----- -2.279 -2.815 0.320 RESID 61 (G): -0.572 ----- ----- -1.821 ----- -0.126 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 57 Average Difference: 0.829 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 55 Average Difference: 0.057 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.757 ppm Count: 59 Average Difference: 2.548 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.691 ppm Count: 55 Average Difference: 2.496 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 57 Average Difference: 0.023 +/- 0.462 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 116.431 6.741 RESID 3 (R): HA 4.298 4.298 4.516 -0.218 RESID 3 (R): CA 54.177 54.177 54.906 -0.729 RESID 3 (R): CB 29.313 29.313 29.392 -0.079 RESID 3 (R): H 8.600 8.600 8.365 0.235 RESID 4 (R): N 122.811 122.811 120.493 2.318 RESID 4 (R): HA 5.445 5.445 4.494 0.951 RESID 4 (R): CA 51.948 51.948 56.630 -4.682 RESID 4 (R): CB 30.814 30.814 31.129 -0.315 RESID 4 (R): H 8.458 8.458 8.039 0.419 RESID 5 (V): N 112.133 112.133 115.481 -3.348 RESID 5 (V): HA 5.084 5.084 5.090 -0.006 RESID 5 (V): CA 55.894 55.894 59.057 -3.163 RESID 5 (V): CB 33.614 33.614 35.940 -2.326 RESID 5 (V): H 8.173 8.173 7.911 0.262 RESID 6 (R): N 120.981 120.981 122.642 -1.661 RESID 6 (R): HA 5.615 5.615 5.028 0.587 RESID 6 (R): CA 50.883 50.883 53.947 -3.064 RESID 6 (R): CB 32.664 32.664 33.785 -1.121 RESID 6 (R): H 9.102 9.102 8.981 0.121 RESID 7 (A): N 127.309 127.309 129.503 -2.194 RESID 7 (A): HA 4.825 4.825 4.958 -0.133 RESID 7 (A): CA 50.010 50.010 51.239 -1.229 RESID 7 (A): CB 18.560 18.560 20.560 -2.000 RESID 7 (A): H 9.300 9.300 8.688 0.612 RESID 8 (I): N 119.944 119.944 115.686 4.258 RESID 8 (I): HA 4.293 4.293 4.540 -0.247 RESID 8 (I): CA 59.073 59.073 60.565 -1.492 RESID 8 (I): CB 36.125 36.125 37.992 -1.867 RESID 8 (I): H 9.095 9.095 8.744 0.351 RESID 9 (L): N 123.267 123.267 121.396 1.871 RESID 9 (L): HA 4.549 4.549 4.993 -0.444 RESID 9 (L): CA 49.936 49.936 51.920 -1.984 RESID 9 (L): CB 44.882 44.882 45.258 -0.376 RESID 9 (L): H 7.738 7.738 7.690 0.048 RESID 10 (P): HA 4.534 4.534 4.747 -0.213 RESID 10 (P): CA 59.146 59.146 62.242 -3.096 RESID 10 (P): CB 30.365 30.365 32.761 -2.396 RESID 11 (Y): N 117.178 117.178 118.066 -0.888 RESID 11 (Y): HA 4.070 4.070 4.476 -0.406 RESID 11 (Y): CA 56.303 56.303 57.427 -1.124 RESID 11 (Y): CB 39.864 39.864 41.961 -2.096 RESID 11 (Y): H 7.754 7.754 8.766 -1.012 RESID 12 (T): N 125.004 125.004 120.156 4.848 RESID 12 (T): HA 4.224 4.224 4.485 -0.261 RESID 12 (T): CA 57.833 57.833 61.463 -3.630 RESID 12 (T): CB 66.962 66.962 69.326 -2.364 RESID 12 (T): H 7.149 7.149 7.741 -0.592 RESID 13 (K): N 123.175 123.175 126.286 -3.111 RESID 13 (K): HA 4.148 4.148 4.577 -0.429 RESID 13 (K): CA 52.749 52.749 56.312 -3.563 RESID 13 (K): CB 30.350 30.350 33.177 -2.827 RESID 13 (K): H 8.121 8.121 8.369 -0.248 RESID 14 (V): N 126.091 126.091 120.400 5.691 RESID 14 (V): HA 4.048 4.048 4.263 -0.215 RESID 14 (V): CA 58.059 58.059 60.157 -2.098 RESID 14 (V): CB 29.394 29.394 31.120 -1.726 RESID 14 (V): H 8.061 8.061 8.790 -0.729 RESID 15 (P): HA 4.120 4.120 4.448 -0.328 RESID 15 (P): CA 61.050 61.050 62.755 -1.705 RESID 15 (P): CB 29.695 29.695 32.247 -2.552 RESID 16 (D): N 115.188 115.188 116.499 -1.311 RESID 16 (D): HA 4.287 4.287 4.423 -0.136 RESID 16 (D): CA 53.189 53.189 55.211 -2.022 RESID 16 (D): CB 36.311 36.311 40.004 -3.693 RESID 16 (D): H 8.808 8.808 9.000 -0.192 RESID 17 (T): N 106.185 106.185 108.454 -2.269 RESID 17 (T): HA 4.704 4.704 4.563 0.141 RESID 17 (T): CA 58.069 58.069 59.754 -1.685 RESID 17 (T): CB 70.764 70.764 71.208 -0.444 RESID 17 (T): H 7.264 7.264 7.220 0.044 RESID 18 (D): N 117.426 117.426 119.631 -2.205 RESID 18 (D): HA 4.963 4.963 4.648 0.315 RESID 18 (D): CA 51.920 51.920 54.847 -2.927 RESID 18 (D): CB 38.059 38.059 40.745 -2.686 RESID 18 (D): H 8.855 8.855 8.690 0.165 RESID 19 (E): N 119.666 119.666 118.598 1.068 RESID 19 (E): HA 4.694 4.694 4.238 0.456 RESID 19 (E): CA 54.515 54.515 57.444 -2.929 RESID 19 (E): CB 29.535 29.535 30.616 -1.081 RESID 19 (E): H 7.603 7.603 7.313 0.290 RESID 20 (I): N 109.127 109.127 116.286 -7.159 RESID 20 (I): HA 4.853 4.853 4.632 0.221 RESID 20 (I): CA 56.257 56.257 59.581 -3.324 RESID 20 (I): CB 38.401 38.401 41.083 -2.682 RESID 20 (I): H 6.909 6.909 7.891 -0.982 RESID 21 (S): N 117.834 117.834 119.080 -1.246 RESID 21 (S): HA 4.796 4.796 4.765 0.031 RESID 21 (S): CA 54.907 54.907 58.002 -3.095 RESID 21 (S): CB 61.426 61.426 64.588 -3.163 RESID 21 (S): H 8.738 8.738 8.578 0.160 RESID 22 (F): N 116.177 116.177 113.832 2.345 RESID 22 (F): HA 4.665 4.665 4.946 -0.281 RESID 22 (F): CA 53.807 53.807 56.852 -3.046 RESID 22 (F): CB 38.324 38.324 40.296 -1.972 RESID 22 (F): H 8.860 8.860 7.650 1.210 RESID 23 (L): N 121.283 121.283 119.508 1.775 RESID 23 (L): HA 4.611 4.611 4.764 -0.153 RESID 23 (L): CA 49.953 49.953 53.513 -3.560 RESID 23 (L): CB 41.634 41.634 45.702 -4.068 RESID 23 (L): H 8.681 8.681 8.716 -0.035 RESID 24 (K): N 119.660 119.660 121.319 -1.659 RESID 24 (K): HA 3.322 3.322 4.080 -0.758 RESID 24 (K): CA 56.428 56.428 57.611 -1.183 RESID 24 (K): CB 29.987 29.987 32.246 -2.259 RESID 24 (K): H 8.076 8.076 8.401 -0.325 RESID 25 (G): N 115.402 115.402 115.463 -0.061 RESID 25 (G): CA 42.313 42.313 44.690 -2.377 RESID 25 (G): H 8.569 8.569 8.551 0.018 RESID 26 (D): N 122.287 122.287 120.007 2.280 RESID 26 (D): HA 4.307 4.307 4.847 -0.540 RESID 26 (D): CA 53.273 53.273 53.438 -0.165 RESID 26 (D): CB 37.932 37.932 43.983 -6.051 RESID 26 (D): H 7.847 7.847 7.713 0.134 RESID 27 (M): N 119.570 119.570 118.700 0.870 RESID 27 (M): HA 5.070 5.070 4.779 0.291 RESID 27 (M): CA 50.485 50.485 54.861 -4.376 RESID 27 (M): CB 32.786 32.786 37.162 -4.376 RESID 27 (M): H 8.117 8.117 8.446 -0.329 RESID 28 (F): N 116.911 116.911 119.589 -2.678 RESID 28 (F): HA 5.659 5.659 5.448 0.211 RESID 28 (F): CA 52.237 52.237 55.542 -3.305 RESID 28 (F): CB 39.127 39.127 42.835 -3.708 RESID 28 (F): H 8.909 8.909 8.889 0.020 RESID 29 (I): N 118.126 118.126 117.240 0.886 RESID 29 (I): HA 4.554 4.554 4.677 -0.123 RESID 29 (I): CA 56.548 56.548 59.802 -3.254 RESID 29 (I): CB 37.618 37.618 40.048 -2.430 RESID 29 (I): H 8.060 8.060 8.259 -0.199 RESID 30 (V): N 125.411 125.411 125.839 -0.428 RESID 30 (V): HA 3.864 3.864 3.880 -0.016 RESID 30 (V): CA 59.874 59.874 64.179 -4.305 RESID 30 (V): CB 29.863 29.863 31.840 -1.977 RESID 30 (V): H 8.331 8.331 8.449 -0.118 RESID 31 (H): N 127.208 127.208 127.734 -0.526 RESID 31 (H): HA 4.698 4.698 4.899 -0.201 RESID 31 (H): CA 54.672 54.672 57.564 -2.892 RESID 31 (H): CB 28.040 28.040 33.084 -5.045 RESID 31 (H): H 9.289 9.289 9.087 0.202 RESID 32 (N): N 112.446 112.446 116.603 -4.157 RESID 32 (N): HA 4.950 4.950 5.035 -0.085 RESID 32 (N): CA 50.672 50.672 53.007 -2.334 RESID 32 (N): CB 39.290 39.290 42.107 -2.817 RESID 32 (N): H 7.866 7.866 8.146 -0.280 RESID 33 (E): N 123.553 123.553 120.530 3.023 RESID 33 (E): HA 4.405 4.405 4.716 -0.311 RESID 33 (E): CA 54.104 54.104 55.860 -1.756 RESID 33 (E): CB 27.678 27.678 32.231 -4.553 RESID 33 (E): H 8.723 8.723 8.672 0.051 RESID 34 (L): N 125.739 125.739 123.853 1.886 RESID 34 (L): HA 4.650 4.650 4.750 -0.100 RESID 34 (L): CA 51.344 51.344 53.826 -2.482 RESID 34 (L): CB 39.813 39.813 44.431 -4.618 RESID 34 (L): H 8.488 8.488 8.273 0.215 RESID 35 (E): N 117.915 117.915 120.083 -2.168 RESID 35 (E): HA 4.289 4.289 4.524 -0.235 RESID 35 (E): CA 54.432 54.432 56.740 -2.308 RESID 35 (E): CB 27.756 27.756 30.092 -2.336 RESID 35 (E): H 8.174 8.174 8.708 -0.534 RESID 36 (D): N 116.640 116.640 118.086 -1.446 RESID 36 (D): HA 4.363 4.363 4.763 -0.400 RESID 36 (D): CA 52.392 52.392 53.443 -1.051 RESID 36 (D): CB 37.268 37.268 40.229 -2.961 RESID 36 (D): H 8.755 8.755 8.098 0.657 RESID 37 (G): N 104.775 104.775 106.242 -1.467 RESID 37 (G): CA 43.066 43.066 44.957 -1.891 RESID 37 (G): H 8.235 8.235 8.359 -0.124 RESID 38 (W): N 119.789 119.789 120.229 -0.440 RESID 38 (W): HA 4.952 4.952 5.397 -0.445 RESID 38 (W): CA 54.689 54.689 55.719 -1.030 RESID 38 (W): CB 28.348 28.348 32.171 -3.823 RESID 38 (W): H 7.331 7.331 7.579 -0.248 RESID 39 (M): N 118.460 118.460 117.113 1.347 RESID 39 (M): HA 4.941 4.941 4.986 -0.045 RESID 39 (M): CA 52.194 52.194 54.826 -2.632 RESID 39 (M): CB 35.101 35.101 37.404 -2.303 RESID 39 (M): H 9.330 9.330 8.993 0.337 RESID 40 (W): N 123.201 123.201 124.978 -1.777 RESID 40 (W): HA 5.068 5.068 5.025 0.043 RESID 40 (W): CA 54.321 54.321 58.344 -4.023 RESID 40 (W): CB 27.857 27.857 31.199 -3.342 RESID 40 (W): H 8.777 8.777 8.496 0.281 RESID 41 (V): N 120.754 120.754 117.011 3.743 RESID 41 (V): HA 5.447 5.447 5.522 -0.075 RESID 41 (V): CA 56.711 56.711 59.157 -2.446 RESID 41 (V): CB 34.428 34.428 35.455 -1.027 RESID 41 (V): H 8.755 8.755 8.357 0.398 RESID 42 (T): N 112.967 112.967 114.953 -1.986 RESID 42 (T): HA 4.999 4.999 4.965 0.034 RESID 42 (T): CA 59.763 59.763 61.549 -1.786 RESID 42 (T): CB 68.696 68.696 71.037 -2.341 RESID 42 (T): H 8.142 8.142 8.279 -0.137 RESID 43 (N): N 124.680 124.680 123.232 1.448 RESID 43 (N): HA 4.409 4.409 5.018 -0.609 RESID 43 (N): CA 50.340 50.340 51.784 -1.444 RESID 43 (N): CB 36.786 36.786 39.294 -2.508 RESID 43 (N): H 8.848 8.848 9.083 -0.235 RESID 44 (L): N 126.753 126.753 126.884 -0.131 RESID 44 (L): HA 4.049 4.049 4.404 -0.355 RESID 44 (L): CA 54.255 54.255 56.195 -1.940 RESID 44 (L): CB 38.647 38.647 40.924 -2.277 RESID 44 (L): H 8.841 8.841 8.262 0.579 RESID 45 (R): N 119.154 119.154 121.062 -1.908 RESID 45 (R): HA 4.155 4.155 4.113 0.042 RESID 45 (R): CA 56.319 56.319 58.604 -2.285 RESID 45 (R): CB 27.552 27.552 30.934 -3.382 RESID 45 (R): H 8.452 8.452 8.167 0.285 RESID 46 (T): N 105.128 105.128 105.100 0.028 RESID 46 (T): HA 4.180 4.180 4.448 -0.268 RESID 46 (T): CA 58.368 58.368 61.680 -3.312 RESID 46 (T): CB 67.991 67.991 71.401 -3.410 RESID 46 (T): H 6.842 6.842 7.661 -0.819 RESID 47 (D): N 120.147 120.147 121.181 -1.034 RESID 47 (D): HA 4.273 4.273 4.336 -0.063 RESID 47 (D): CA 53.593 53.593 55.718 -2.125 RESID 47 (D): CB 37.748 37.748 40.317 -2.569 RESID 47 (D): H 8.650 8.650 8.439 0.211 RESID 48 (E): N 117.574 117.574 119.919 -2.345 RESID 48 (E): HA 4.294 4.294 4.135 0.159 RESID 48 (E): CA 53.743 53.743 57.124 -3.381 RESID 48 (E): CB 29.503 29.503 29.960 -0.457 RESID 48 (E): H 7.454 7.454 7.709 -0.255 RESID 49 (Q): N 119.154 119.154 123.613 -4.459 RESID 49 (Q): HA 5.649 5.649 4.800 0.849 RESID 49 (Q): CA 50.614 50.614 55.885 -5.271 RESID 49 (Q): CB 29.447 29.447 30.841 -1.394 RESID 49 (Q): H 8.314 8.314 8.493 -0.179 RESID 50 (G): N 108.506 108.506 106.786 1.720 RESID 50 (G): CA 42.255 42.255 44.287 -2.032 RESID 50 (G): H 7.795 7.795 7.744 0.051 RESID 51 (L): N 119.484 119.484 120.758 -1.274 RESID 51 (L): HA 5.378 5.378 5.148 0.230 RESID 51 (L): CA 51.274 51.274 54.215 -2.941 RESID 51 (L): CB 43.574 43.574 43.138 0.436 RESID 51 (L): H 7.748 7.748 7.785 -0.037 RESID 52 (I): N 114.127 114.127 116.319 -2.192 RESID 52 (I): HA 4.645 4.645 4.645 0.000 RESID 52 (I): CA 57.340 57.340 59.669 -2.329 RESID 52 (I): CB 39.906 39.906 41.178 -1.272 RESID 52 (I): H 8.802 8.802 8.482 0.320 RESID 53 (V): N 120.370 120.370 122.141 -1.771 RESID 53 (V): HA 4.018 4.018 3.887 0.131 RESID 53 (V): CA 56.467 56.467 59.642 -3.175 RESID 53 (V): CB 30.327 30.327 33.662 -3.335 RESID 53 (V): H 7.495 7.495 7.935 -0.440 RESID 54 (E): N 122.759 122.759 126.967 -4.208 RESID 54 (E): HA 3.590 3.590 3.919 -0.329 RESID 54 (E): CA 55.564 55.564 59.054 -3.490 RESID 54 (E): CB 26.426 26.426 29.219 -2.793 RESID 54 (E): H 8.104 8.104 8.784 -0.680 RESID 55 (D): N 114.708 114.708 118.897 -4.189 RESID 55 (D): HA 4.204 4.204 4.420 -0.216 RESID 55 (D): CA 53.286 53.286 56.371 -3.085 RESID 55 (D): CB 38.115 38.115 40.547 -2.432 RESID 55 (D): H 7.394 7.394 8.323 -0.929 RESID 56 (L): N 116.100 116.100 117.493 -1.393 RESID 56 (L): HA 4.398 4.398 4.702 -0.304 RESID 56 (L): CA 51.899 51.899 54.339 -2.440 RESID 56 (L): CB 39.564 39.564 43.898 -4.333 RESID 56 (L): H 7.121 7.121 7.319 -0.198 RESID 57 (V): N 109.850 109.850 115.008 -5.158 RESID 57 (V): HA 5.381 5.381 5.133 0.248 RESID 57 (V): CA 55.560 55.560 58.649 -3.089 RESID 57 (V): CB 33.744 33.744 34.918 -1.174 RESID 57 (V): H 7.438 7.438 7.442 -0.004 RESID 58 (E): N 116.558 116.558 121.124 -4.566 RESID 58 (E): HA 4.835 4.835 4.663 0.172 RESID 58 (E): CA 50.156 50.156 53.891 -3.735 RESID 58 (E): CB 30.354 30.354 33.192 -2.838 RESID 58 (E): H 8.886 8.886 8.965 -0.079 RESID 59 (E): N 121.900 121.900 123.685 -1.785 RESID 59 (E): HA 4.229 4.229 4.179 0.050 RESID 59 (E): CA 54.417 54.417 57.465 -3.048 RESID 59 (E): CB 27.517 27.517 29.394 -1.877 RESID 59 (E): H 8.659 8.659 8.671 -0.012 RESID 60 (V): N 122.505 122.505 127.154 -4.649 RESID 60 (V): HA 4.087 4.087 4.297 -0.210 RESID 60 (V): CA 59.466 59.466 60.293 -0.827 RESID 60 (V): CB 30.306 30.306 33.493 -3.187 RESID 60 (V): H 8.069 8.069 7.704 0.365 RESID 61 (G): N 112.799 112.799 113.184 -0.385 RESID 61 (G): CA 42.709 42.709 44.770 -2.061 RESID 61 (G): H 8.383 8.383 8.717 -0.334 N HA C CA CB H RESID 4 (R): 2.318 0.951 ----- -4.682 -0.315 0.419 RESID 5 (V): -3.348 -0.006 ----- -3.163 -2.326 0.262 RESID 6 (R): -1.661 0.587 ----- -3.064 -1.121 0.121 RESID 7 (A): -2.194 -0.133 ----- -1.229 -2.000 0.612 RESID 8 (I): 4.258 -0.247 ----- -1.492 -1.867 0.351 RESID 9 (L): 1.871 -0.444 ----- -1.984 -0.376 0.048 RESID 10 (P): ----- -0.213 ----- -3.096 -2.396 ----- RESID 11 (Y): -0.888 -0.406 ----- -1.124 -2.096 -1.012 RESID 12 (T): 4.848 -0.261 ----- -3.630 -2.364 -0.592 RESID 13 (K): -3.111 -0.429 ----- -3.563 -2.827 -0.248 RESID 14 (V): 5.691 -0.215 ----- -2.098 -1.726 -0.729 RESID 15 (P): ----- -0.328 ----- -1.705 -2.552 ----- RESID 16 (D): -1.311 -0.136 ----- -2.022 -3.693 -0.192 RESID 17 (T): -2.269 0.141 ----- -1.685 -0.444 0.044 RESID 18 (D): -2.205 0.315 ----- -2.927 -2.686 0.165 RESID 19 (E): 1.068 0.456 ----- -2.929 -1.081 0.290 RESID 20 (I): -7.159 0.221 ----- -3.324 -2.682 -0.982 RESID 21 (S): -1.246 0.031 ----- -3.095 -3.163 0.160 RESID 22 (F): 2.345 -0.281 ----- -3.046 -1.972 1.210 RESID 23 (L): 1.775 -0.153 ----- -3.560 -4.068 -0.035 RESID 24 (K): -1.659 -0.758 ----- -1.183 -2.259 -0.325 RESID 25 (G): -0.061 ----- ----- -2.377 ----- 0.018 RESID 26 (D): 2.280 -0.540 ----- -0.165 -6.051 0.134 RESID 27 (M): 0.870 0.291 ----- -4.376 -4.376 -0.329 RESID 28 (F): -2.678 0.211 ----- -3.305 -3.708 0.020 RESID 29 (I): 0.886 -0.123 ----- -3.254 -2.430 -0.199 RESID 30 (V): -0.428 -0.016 ----- -4.305 -1.977 -0.118 RESID 31 (H): -0.526 -0.201 ----- -2.892 -5.045 0.202 RESID 32 (N): -4.157 -0.085 ----- -2.334 -2.817 -0.280 RESID 33 (E): 3.023 -0.311 ----- -1.756 -4.553 0.051 RESID 34 (L): 1.886 -0.100 ----- -2.482 -4.618 0.215 RESID 35 (E): -2.168 -0.235 ----- -2.308 -2.336 -0.534 RESID 36 (D): -1.446 -0.400 ----- -1.051 -2.961 0.657 RESID 37 (G): -1.467 ----- ----- -1.891 ----- -0.124 RESID 38 (W): -0.440 -0.445 ----- -1.030 -3.823 -0.248 RESID 39 (M): 1.347 -0.045 ----- -2.632 -2.303 0.337 RESID 40 (W): -1.777 0.043 ----- -4.023 -3.342 0.281 RESID 41 (V): 3.743 -0.075 ----- -2.446 -1.027 0.398 RESID 42 (T): -1.986 0.034 ----- -1.786 -2.341 -0.137 RESID 43 (N): 1.448 -0.609 ----- -1.444 -2.508 -0.235 RESID 44 (L): -0.131 -0.355 ----- -1.940 -2.277 0.579 RESID 45 (R): -1.908 0.042 ----- -2.285 -3.382 0.285 RESID 46 (T): 0.028 -0.268 ----- -3.312 -3.410 -0.819 RESID 47 (D): -1.034 -0.063 ----- -2.125 -2.569 0.211 RESID 48 (E): -2.345 0.159 ----- -3.381 -0.457 -0.255 RESID 49 (Q): -4.459 0.849 ----- -5.271 -1.394 -0.179 RESID 50 (G): 1.720 ----- ----- -2.032 ----- 0.051 RESID 51 (L): -1.274 0.230 ----- -2.941 0.436 -0.037 RESID 52 (I): -2.192 0.000 ----- -2.329 -1.272 0.320 RESID 53 (V): -1.771 0.131 ----- -3.175 -3.335 -0.440 RESID 54 (E): -4.208 -0.329 ----- -3.490 -2.793 -0.680 RESID 55 (D): -4.189 -0.216 ----- -3.085 -2.432 -0.929 RESID 56 (L): -1.393 -0.304 ----- -2.440 -4.333 -0.198 RESID 57 (V): -5.158 0.248 ----- -3.089 -1.174 -0.004 RESID 58 (E): -4.566 0.172 ----- -3.735 -2.838 -0.079 RESID 59 (E): -1.785 0.050 ----- -3.048 -1.877 -0.012 RESID 60 (V): -4.649 -0.210 ----- -0.827 -3.187 0.365 RESID 61 (G): -0.385 ----- ----- -2.061 ----- -0.334 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 57 Average Difference: 0.658 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 55 Average Difference: 0.073 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.769 ppm Count: 59 Average Difference: 2.572 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 55 Average Difference: 2.484 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 57 Average Difference: 0.039 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 121.718 1.454 RESID 3 (R): HA 4.298 4.298 4.545 -0.247 RESID 3 (R): CA 54.177 54.177 54.607 -0.430 RESID 3 (R): CB 29.313 29.313 32.359 -3.046 RESID 3 (R): H 8.600 8.600 8.444 0.156 RESID 4 (R): N 122.811 122.811 118.772 4.039 RESID 4 (R): HA 5.445 5.445 4.806 0.639 RESID 4 (R): CA 51.948 51.948 55.467 -3.519 RESID 4 (R): CB 30.814 30.814 33.982 -3.168 RESID 4 (R): H 8.458 8.458 8.539 -0.081 RESID 5 (V): N 112.133 112.133 115.043 -2.910 RESID 5 (V): HA 5.084 5.084 4.927 0.157 RESID 5 (V): CA 55.894 55.894 59.259 -3.365 RESID 5 (V): CB 33.614 33.614 35.660 -2.046 RESID 5 (V): H 8.173 8.173 8.740 -0.567 RESID 6 (R): N 120.981 120.981 120.351 0.630 RESID 6 (R): HA 5.615 5.615 4.733 0.882 RESID 6 (R): CA 50.883 50.883 54.888 -4.005 RESID 6 (R): CB 32.664 32.664 34.217 -1.553 RESID 6 (R): H 9.102 9.102 8.634 0.468 RESID 7 (A): N 127.309 127.309 130.209 -2.900 RESID 7 (A): HA 4.825 4.825 4.775 0.050 RESID 7 (A): CA 50.010 50.010 52.495 -2.485 RESID 7 (A): CB 18.560 18.560 20.038 -1.478 RESID 7 (A): H 9.300 9.300 9.124 0.176 RESID 8 (I): N 119.944 119.944 117.812 2.132 RESID 8 (I): HA 4.293 4.293 4.655 -0.362 RESID 8 (I): CA 59.073 59.073 60.763 -1.690 RESID 8 (I): CB 36.125 36.125 38.298 -2.173 RESID 8 (I): H 9.095 9.095 8.849 0.246 RESID 9 (L): N 123.267 123.267 121.034 2.233 RESID 9 (L): HA 4.549 4.549 4.917 -0.368 RESID 9 (L): CA 49.936 49.936 51.880 -1.944 RESID 9 (L): CB 44.882 44.882 45.199 -0.317 RESID 9 (L): H 7.738 7.738 7.579 0.159 RESID 10 (P): HA 4.534 4.534 4.904 -0.370 RESID 10 (P): CA 59.146 59.146 62.423 -3.277 RESID 10 (P): CB 30.365 30.365 32.650 -2.285 RESID 11 (Y): N 117.178 117.178 121.967 -4.789 RESID 11 (Y): HA 4.070 4.070 4.827 -0.757 RESID 11 (Y): CA 56.303 56.303 56.770 -0.467 RESID 11 (Y): CB 39.864 39.864 41.944 -2.080 RESID 11 (Y): H 7.754 7.754 8.743 -0.989 RESID 12 (T): N 125.004 125.004 116.476 8.528 RESID 12 (T): HA 4.224 4.224 4.358 -0.134 RESID 12 (T): CA 57.833 57.833 60.290 -2.457 RESID 12 (T): CB 66.962 66.962 69.994 -3.032 RESID 12 (T): H 7.149 7.149 6.884 0.265 RESID 13 (K): N 123.175 123.175 126.127 -2.952 RESID 13 (K): HA 4.148 4.148 4.439 -0.291 RESID 13 (K): CA 52.749 52.749 55.975 -3.226 RESID 13 (K): CB 30.350 30.350 33.087 -2.737 RESID 13 (K): H 8.121 8.121 8.079 0.042 RESID 14 (V): N 126.091 126.091 123.384 2.707 RESID 14 (V): HA 4.048 4.048 4.094 -0.046 RESID 14 (V): CA 58.059 58.059 61.067 -3.008 RESID 14 (V): CB 29.394 29.394 31.313 -1.919 RESID 14 (V): H 8.061 8.061 8.757 -0.696 RESID 15 (P): HA 4.120 4.120 4.451 -0.331 RESID 15 (P): CA 61.050 61.050 63.934 -2.884 RESID 15 (P): CB 29.695 29.695 31.853 -2.158 RESID 16 (D): N 115.188 115.188 118.737 -3.549 RESID 16 (D): HA 4.287 4.287 4.395 -0.108 RESID 16 (D): CA 53.189 53.189 54.870 -1.681 RESID 16 (D): CB 36.311 36.311 40.346 -4.035 RESID 16 (D): H 8.808 8.808 8.699 0.109 RESID 17 (T): N 106.185 106.185 108.380 -2.195 RESID 17 (T): HA 4.704 4.704 4.674 0.030 RESID 17 (T): CA 58.069 58.069 59.686 -1.617 RESID 17 (T): CB 70.764 70.764 71.443 -0.679 RESID 17 (T): H 7.264 7.264 7.570 -0.306 RESID 18 (D): N 117.426 117.426 119.475 -2.049 RESID 18 (D): HA 4.963 4.963 4.624 0.339 RESID 18 (D): CA 51.920 51.920 55.029 -3.109 RESID 18 (D): CB 38.059 38.059 40.747 -2.688 RESID 18 (D): H 8.855 8.855 8.714 0.141 RESID 19 (E): N 119.666 119.666 119.327 0.339 RESID 19 (E): HA 4.694 4.694 4.331 0.363 RESID 19 (E): CA 54.515 54.515 57.329 -2.814 RESID 19 (E): CB 29.535 29.535 30.689 -1.154 RESID 19 (E): H 7.603 7.603 7.387 0.216 RESID 20 (I): N 109.127 109.127 115.423 -6.296 RESID 20 (I): HA 4.853 4.853 4.514 0.339 RESID 20 (I): CA 56.257 56.257 59.656 -3.399 RESID 20 (I): CB 38.401 38.401 40.457 -2.056 RESID 20 (I): H 6.909 6.909 7.789 -0.880 RESID 21 (S): N 117.834 117.834 121.293 -3.459 RESID 21 (S): HA 4.796 4.796 4.496 0.300 RESID 21 (S): CA 54.907 54.907 57.720 -2.813 RESID 21 (S): CB 61.426 61.426 63.520 -2.094 RESID 21 (S): H 8.738 8.738 7.977 0.761 RESID 22 (F): N 116.177 116.177 121.334 -5.157 RESID 22 (F): HA 4.665 4.665 4.736 -0.071 RESID 22 (F): CA 53.807 53.807 57.148 -3.341 RESID 22 (F): CB 38.324 38.324 41.946 -3.622 RESID 22 (F): H 8.860 8.860 8.415 0.445 RESID 23 (L): N 121.283 121.283 120.705 0.578 RESID 23 (L): HA 4.611 4.611 4.755 -0.144 RESID 23 (L): CA 49.953 49.953 53.400 -3.447 RESID 23 (L): CB 41.634 41.634 43.296 -1.662 RESID 23 (L): H 8.681 8.681 8.934 -0.253 RESID 24 (K): N 119.660 119.660 119.916 -0.256 RESID 24 (K): HA 3.322 3.322 3.913 -0.591 RESID 24 (K): CA 56.428 56.428 58.001 -1.573 RESID 24 (K): CB 29.987 29.987 32.738 -2.751 RESID 24 (K): H 8.076 8.076 8.222 -0.146 RESID 25 (G): N 115.402 115.402 113.919 1.483 RESID 25 (G): CA 42.313 42.313 45.314 -3.001 RESID 25 (G): H 8.569 8.569 8.751 -0.182 RESID 26 (D): N 122.287 122.287 120.775 1.512 RESID 26 (D): HA 4.307 4.307 4.530 -0.223 RESID 26 (D): CA 53.273 53.273 55.469 -2.196 RESID 26 (D): CB 37.932 37.932 42.109 -4.177 RESID 26 (D): H 7.847 7.847 7.616 0.231 RESID 27 (M): N 119.570 119.570 117.928 1.642 RESID 27 (M): HA 5.070 5.070 4.548 0.522 RESID 27 (M): CA 50.485 50.485 54.526 -4.040 RESID 27 (M): CB 32.786 32.786 36.281 -3.495 RESID 27 (M): H 8.117 8.117 7.838 0.279 RESID 28 (F): N 116.911 116.911 119.897 -2.986 RESID 28 (F): HA 5.659 5.659 5.706 -0.047 RESID 28 (F): CA 52.237 52.237 55.801 -3.564 RESID 28 (F): CB 39.127 39.127 43.715 -4.588 RESID 28 (F): H 8.909 8.909 9.066 -0.157 RESID 29 (I): N 118.126 118.126 117.593 0.533 RESID 29 (I): HA 4.554 4.554 4.795 -0.241 RESID 29 (I): CA 56.548 56.548 59.685 -3.138 RESID 29 (I): CB 37.618 37.618 41.038 -3.420 RESID 29 (I): H 8.060 8.060 8.814 -0.754 RESID 30 (V): N 125.411 125.411 125.250 0.161 RESID 30 (V): HA 3.864 3.864 3.919 -0.055 RESID 30 (V): CA 59.874 59.874 63.733 -3.859 RESID 30 (V): CB 29.863 29.863 31.812 -1.949 RESID 30 (V): H 8.331 8.331 8.409 -0.078 RESID 31 (H): N 127.208 127.208 127.982 -0.774 RESID 31 (H): HA 4.698 4.698 4.934 -0.236 RESID 31 (H): CA 54.672 54.672 56.835 -2.163 RESID 31 (H): CB 28.040 28.040 32.917 -4.877 RESID 31 (H): H 9.289 9.289 9.136 0.153 RESID 32 (N): N 112.446 112.446 117.381 -4.935 RESID 32 (N): HA 4.950 4.950 4.949 0.001 RESID 32 (N): CA 50.672 50.672 53.301 -2.629 RESID 32 (N): CB 39.290 39.290 41.578 -2.288 RESID 32 (N): H 7.866 7.866 7.965 -0.099 RESID 33 (E): N 123.553 123.553 121.552 2.001 RESID 33 (E): HA 4.405 4.405 4.722 -0.317 RESID 33 (E): CA 54.104 54.104 55.970 -1.866 RESID 33 (E): CB 27.678 27.678 31.224 -3.546 RESID 33 (E): H 8.723 8.723 8.725 -0.002 RESID 34 (L): N 125.739 125.739 125.877 -0.138 RESID 34 (L): HA 4.650 4.650 4.623 0.027 RESID 34 (L): CA 51.344 51.344 54.036 -2.692 RESID 34 (L): CB 39.813 39.813 43.342 -3.529 RESID 34 (L): H 8.488 8.488 8.139 0.349 RESID 35 (E): N 117.915 117.915 119.614 -1.699 RESID 35 (E): HA 4.289 4.289 4.591 -0.302 RESID 35 (E): CA 54.432 54.432 56.430 -1.998 RESID 35 (E): CB 27.756 27.756 30.121 -2.365 RESID 35 (E): H 8.174 8.174 8.474 -0.300 RESID 36 (D): N 116.640 116.640 119.711 -3.071 RESID 36 (D): HA 4.363 4.363 4.772 -0.409 RESID 36 (D): CA 52.392 52.392 54.649 -2.257 RESID 36 (D): CB 37.268 37.268 40.707 -3.439 RESID 36 (D): H 8.755 8.755 8.109 0.646 RESID 37 (G): N 104.775 104.775 106.197 -1.422 RESID 37 (G): CA 43.066 43.066 45.308 -2.242 RESID 37 (G): H 8.235 8.235 8.359 -0.124 RESID 38 (W): N 119.789 119.789 118.709 1.080 RESID 38 (W): HA 4.952 4.952 5.235 -0.283 RESID 38 (W): CA 54.689 54.689 55.261 -0.572 RESID 38 (W): CB 28.348 28.348 33.070 -4.722 RESID 38 (W): H 7.331 7.331 7.613 -0.282 RESID 39 (M): N 118.460 118.460 118.156 0.304 RESID 39 (M): HA 4.941 4.941 5.150 -0.209 RESID 39 (M): CA 52.194 52.194 54.780 -2.586 RESID 39 (M): CB 35.101 35.101 37.269 -2.168 RESID 39 (M): H 9.330 9.330 8.803 0.527 RESID 40 (W): N 123.201 123.201 124.956 -1.755 RESID 40 (W): HA 5.068 5.068 5.011 0.057 RESID 40 (W): CA 54.321 54.321 58.563 -4.242 RESID 40 (W): CB 27.857 27.857 31.408 -3.551 RESID 40 (W): H 8.777 8.777 8.581 0.196 RESID 41 (V): N 120.754 120.754 118.640 2.114 RESID 41 (V): HA 5.447 5.447 5.449 -0.002 RESID 41 (V): CA 56.711 56.711 59.273 -2.562 RESID 41 (V): CB 34.428 34.428 35.185 -0.757 RESID 41 (V): H 8.755 8.755 7.911 0.844 RESID 42 (T): N 112.967 112.967 115.583 -2.616 RESID 42 (T): HA 4.999 4.999 5.114 -0.115 RESID 42 (T): CA 59.763 59.763 61.377 -1.614 RESID 42 (T): CB 68.696 68.696 71.776 -3.080 RESID 42 (T): H 8.142 8.142 8.069 0.073 RESID 43 (N): N 124.680 124.680 123.393 1.287 RESID 43 (N): HA 4.409 4.409 4.933 -0.524 RESID 43 (N): CA 50.340 50.340 52.462 -2.122 RESID 43 (N): CB 36.786 36.786 39.749 -2.963 RESID 43 (N): H 8.848 8.848 8.980 -0.132 RESID 44 (L): N 126.753 126.753 125.401 1.352 RESID 44 (L): HA 4.049 4.049 4.381 -0.332 RESID 44 (L): CA 54.255 54.255 55.852 -1.597 RESID 44 (L): CB 38.647 38.647 40.998 -2.351 RESID 44 (L): H 8.841 8.841 8.429 0.412 RESID 45 (R): N 119.154 119.154 119.945 -0.791 RESID 45 (R): HA 4.155 4.155 4.215 -0.060 RESID 45 (R): CA 56.319 56.319 57.642 -1.323 RESID 45 (R): CB 27.552 27.552 31.710 -4.158 RESID 45 (R): H 8.452 8.452 7.420 1.032 RESID 46 (T): N 105.128 105.128 111.438 -6.310 RESID 46 (T): HA 4.180 4.180 4.409 -0.229 RESID 46 (T): CA 58.368 58.368 62.137 -3.769 RESID 46 (T): CB 67.991 67.991 69.795 -1.804 RESID 46 (T): H 6.842 6.842 8.341 -1.499 RESID 47 (D): N 120.147 120.147 120.118 0.029 RESID 47 (D): HA 4.273 4.273 4.354 -0.081 RESID 47 (D): CA 53.593 53.593 55.720 -2.127 RESID 47 (D): CB 37.748 37.748 40.355 -2.607 RESID 47 (D): H 8.650 8.650 7.918 0.732 RESID 48 (E): N 117.574 117.574 117.937 -0.363 RESID 48 (E): HA 4.294 4.294 4.388 -0.094 RESID 48 (E): CA 53.743 53.743 57.413 -3.670 RESID 48 (E): CB 29.503 29.503 31.576 -2.073 RESID 48 (E): H 7.454 7.454 7.616 -0.162 RESID 49 (Q): N 119.154 119.154 118.778 0.376 RESID 49 (Q): HA 5.649 5.649 4.809 0.840 RESID 49 (Q): CA 50.614 50.614 54.581 -3.967 RESID 49 (Q): CB 29.447 29.447 33.746 -4.300 RESID 49 (Q): H 8.314 8.314 8.553 -0.239 RESID 50 (G): N 108.506 108.506 106.655 1.851 RESID 50 (G): CA 42.255 42.255 44.399 -2.144 RESID 50 (G): H 7.795 7.795 7.343 0.452 RESID 51 (L): N 119.484 119.484 120.738 -1.254 RESID 51 (L): HA 5.378 5.378 5.066 0.312 RESID 51 (L): CA 51.274 51.274 53.996 -2.722 RESID 51 (L): CB 43.574 43.574 43.470 0.104 RESID 51 (L): H 7.748 7.748 7.394 0.354 RESID 52 (I): N 114.127 114.127 117.554 -3.427 RESID 52 (I): HA 4.645 4.645 4.806 -0.161 RESID 52 (I): CA 57.340 57.340 59.730 -2.390 RESID 52 (I): CB 39.906 39.906 41.310 -1.404 RESID 52 (I): H 8.802 8.802 8.354 0.448 RESID 53 (V): N 120.370 120.370 123.535 -3.165 RESID 53 (V): HA 4.018 4.018 3.740 0.278 RESID 53 (V): CA 56.467 56.467 60.005 -3.538 RESID 53 (V): CB 30.327 30.327 32.651 -2.324 RESID 53 (V): H 7.495 7.495 8.235 -0.740 RESID 54 (E): N 122.759 122.759 127.712 -4.953 RESID 54 (E): HA 3.590 3.590 3.945 -0.355 RESID 54 (E): CA 55.564 55.564 58.607 -3.043 RESID 54 (E): CB 26.426 26.426 29.143 -2.717 RESID 54 (E): H 8.104 8.104 8.093 0.011 RESID 55 (D): N 114.708 114.708 120.305 -5.597 RESID 55 (D): HA 4.204 4.204 4.310 -0.106 RESID 55 (D): CA 53.286 53.286 56.442 -3.156 RESID 55 (D): CB 38.115 38.115 40.695 -2.580 RESID 55 (D): H 7.394 7.394 8.328 -0.934 RESID 56 (L): N 116.100 116.100 117.301 -1.201 RESID 56 (L): HA 4.398 4.398 4.617 -0.219 RESID 56 (L): CA 51.899 51.899 54.055 -2.156 RESID 56 (L): CB 39.564 39.564 43.058 -3.494 RESID 56 (L): H 7.121 7.121 7.257 -0.136 RESID 57 (V): N 109.850 109.850 114.812 -4.962 RESID 57 (V): HA 5.381 5.381 5.011 0.370 RESID 57 (V): CA 55.560 55.560 58.769 -3.208 RESID 57 (V): CB 33.744 33.744 35.128 -1.384 RESID 57 (V): H 7.438 7.438 7.325 0.113 RESID 58 (E): N 116.558 116.558 120.667 -4.109 RESID 58 (E): HA 4.835 4.835 4.639 0.196 RESID 58 (E): CA 50.156 50.156 54.032 -3.876 RESID 58 (E): CB 30.354 30.354 32.461 -2.107 RESID 58 (E): H 8.886 8.886 8.793 0.093 RESID 59 (E): N 121.900 121.900 123.260 -1.360 RESID 59 (E): HA 4.229 4.229 4.221 0.008 RESID 59 (E): CA 54.417 54.417 56.270 -1.853 RESID 59 (E): CB 27.517 27.517 28.618 -1.101 RESID 59 (E): H 8.659 8.659 8.760 -0.101 RESID 60 (V): N 122.505 122.505 121.130 1.375 RESID 60 (V): HA 4.087 4.087 3.859 0.228 RESID 60 (V): CA 59.466 59.466 62.833 -3.367 RESID 60 (V): CB 30.306 30.306 32.929 -2.623 RESID 60 (V): H 8.069 8.069 8.123 -0.054 RESID 61 (G): N 112.799 112.799 113.901 -1.102 RESID 61 (G): CA 42.709 42.709 45.385 -2.676 RESID 61 (G): H 8.383 8.383 8.754 -0.371 N HA C CA CB H RESID 4 (R): 4.039 0.639 ----- -3.519 -3.168 -0.081 RESID 5 (V): -2.910 0.157 ----- -3.365 -2.046 -0.567 RESID 6 (R): 0.630 0.882 ----- -4.005 -1.553 0.468 RESID 7 (A): -2.900 0.050 ----- -2.485 -1.478 0.176 RESID 8 (I): 2.132 -0.362 ----- -1.690 -2.173 0.246 RESID 9 (L): 2.233 -0.368 ----- -1.944 -0.317 0.159 RESID 10 (P): ----- -0.370 ----- -3.277 -2.285 ----- RESID 11 (Y): -4.789 -0.757 ----- -0.467 -2.080 -0.989 RESID 12 (T): 8.528 -0.134 ----- -2.457 -3.032 0.265 RESID 13 (K): -2.952 -0.291 ----- -3.226 -2.737 0.042 RESID 14 (V): 2.707 -0.046 ----- -3.008 -1.919 -0.696 RESID 15 (P): ----- -0.331 ----- -2.884 -2.158 ----- RESID 16 (D): -3.549 -0.108 ----- -1.681 -4.035 0.109 RESID 17 (T): -2.195 0.030 ----- -1.617 -0.679 -0.306 RESID 18 (D): -2.049 0.339 ----- -3.109 -2.688 0.141 RESID 19 (E): 0.339 0.363 ----- -2.814 -1.154 0.216 RESID 20 (I): -6.296 0.339 ----- -3.399 -2.056 -0.880 RESID 21 (S): -3.459 0.300 ----- -2.813 -2.094 0.761 RESID 22 (F): -5.157 -0.071 ----- -3.341 -3.622 0.445 RESID 23 (L): 0.578 -0.144 ----- -3.447 -1.662 -0.253 RESID 24 (K): -0.256 -0.591 ----- -1.573 -2.751 -0.146 RESID 25 (G): 1.483 ----- ----- -3.001 ----- -0.182 RESID 26 (D): 1.512 -0.223 ----- -2.196 -4.177 0.231 RESID 27 (M): 1.642 0.522 ----- -4.040 -3.495 0.279 RESID 28 (F): -2.986 -0.047 ----- -3.564 -4.588 -0.157 RESID 29 (I): 0.533 -0.241 ----- -3.138 -3.420 -0.754 RESID 30 (V): 0.161 -0.055 ----- -3.859 -1.949 -0.078 RESID 31 (H): -0.774 -0.236 ----- -2.163 -4.877 0.153 RESID 32 (N): -4.935 0.001 ----- -2.629 -2.288 -0.099 RESID 33 (E): 2.001 -0.317 ----- -1.866 -3.546 -0.002 RESID 34 (L): -0.138 0.027 ----- -2.692 -3.529 0.349 RESID 35 (E): -1.699 -0.302 ----- -1.998 -2.365 -0.300 RESID 36 (D): -3.071 -0.409 ----- -2.257 -3.439 0.646 RESID 37 (G): -1.422 ----- ----- -2.242 ----- -0.124 RESID 38 (W): 1.080 -0.283 ----- -0.572 -4.722 -0.282 RESID 39 (M): 0.304 -0.209 ----- -2.586 -2.168 0.527 RESID 40 (W): -1.755 0.057 ----- -4.242 -3.551 0.196 RESID 41 (V): 2.114 -0.002 ----- -2.562 -0.757 0.844 RESID 42 (T): -2.616 -0.115 ----- -1.614 -3.080 0.073 RESID 43 (N): 1.287 -0.524 ----- -2.122 -2.963 -0.132 RESID 44 (L): 1.352 -0.332 ----- -1.597 -2.351 0.412 RESID 45 (R): -0.791 -0.060 ----- -1.323 -4.158 1.032 RESID 46 (T): -6.310 -0.229 ----- -3.769 -1.804 -1.499 RESID 47 (D): 0.029 -0.081 ----- -2.127 -2.607 0.732 RESID 48 (E): -0.363 -0.094 ----- -3.670 -2.073 -0.162 RESID 49 (Q): 0.376 0.840 ----- -3.967 -4.300 -0.239 RESID 50 (G): 1.851 ----- ----- -2.144 ----- 0.452 RESID 51 (L): -1.254 0.312 ----- -2.722 0.104 0.354 RESID 52 (I): -3.427 -0.161 ----- -2.390 -1.404 0.448 RESID 53 (V): -3.165 0.278 ----- -3.538 -2.324 -0.740 RESID 54 (E): -4.953 -0.355 ----- -3.043 -2.717 0.011 RESID 55 (D): -5.597 -0.106 ----- -3.156 -2.580 -0.934 RESID 56 (L): -1.201 -0.219 ----- -2.156 -3.494 -0.136 RESID 57 (V): -4.962 0.370 ----- -3.208 -1.384 0.113 RESID 58 (E): -4.109 0.196 ----- -3.876 -2.107 0.093 RESID 59 (E): -1.360 0.008 ----- -1.853 -1.101 -0.101 RESID 60 (V): 1.375 0.228 ----- -3.367 -2.623 -0.054 RESID 61 (G): -1.102 ----- ----- -2.676 ----- -0.371 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 57 Average Difference: 0.961 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 55 Average Difference: 0.045 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 59 Average Difference: 2.652 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 55 Average Difference: 2.556 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 57 Average Difference: 0.002 +/- 0.479 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 120.275 2.897 RESID 3 (R): HA 4.298 4.298 4.929 -0.631 RESID 3 (R): CA 54.177 54.177 55.184 -1.008 RESID 3 (R): CB 29.313 29.313 32.381 -3.068 RESID 3 (R): H 8.600 8.600 8.627 -0.027 RESID 4 (R): N 122.811 122.811 118.194 4.617 RESID 4 (R): HA 5.445 5.445 4.745 0.700 RESID 4 (R): CA 51.948 51.948 54.321 -2.373 RESID 4 (R): CB 30.814 30.814 34.298 -3.484 RESID 4 (R): H 8.458 8.458 8.468 -0.010 RESID 5 (V): N 112.133 112.133 114.311 -2.178 RESID 5 (V): HA 5.084 5.084 5.023 0.061 RESID 5 (V): CA 55.894 55.894 59.864 -3.970 RESID 5 (V): CB 33.614 33.614 35.863 -2.249 RESID 5 (V): H 8.173 8.173 8.480 -0.307 RESID 6 (R): N 120.981 120.981 122.424 -1.443 RESID 6 (R): HA 5.615 5.615 5.041 0.574 RESID 6 (R): CA 50.883 50.883 53.739 -2.856 RESID 6 (R): CB 32.664 32.664 34.487 -1.823 RESID 6 (R): H 9.102 9.102 8.783 0.319 RESID 7 (A): N 127.309 127.309 129.181 -1.872 RESID 7 (A): HA 4.825 4.825 4.845 -0.020 RESID 7 (A): CA 50.010 50.010 51.798 -1.788 RESID 7 (A): CB 18.560 18.560 20.088 -1.528 RESID 7 (A): H 9.300 9.300 8.729 0.571 RESID 8 (I): N 119.944 119.944 119.744 0.200 RESID 8 (I): HA 4.293 4.293 4.532 -0.239 RESID 8 (I): CA 59.073 59.073 60.398 -1.325 RESID 8 (I): CB 36.125 36.125 37.843 -1.718 RESID 8 (I): H 9.095 9.095 8.858 0.237 RESID 9 (L): N 123.267 123.267 121.453 1.814 RESID 9 (L): HA 4.549 4.549 4.949 -0.400 RESID 9 (L): CA 49.936 49.936 51.805 -1.869 RESID 9 (L): CB 44.882 44.882 45.397 -0.515 RESID 9 (L): H 7.738 7.738 7.730 0.008 RESID 10 (P): HA 4.534 4.534 4.612 -0.078 RESID 10 (P): CA 59.146 59.146 62.452 -3.306 RESID 10 (P): CB 30.365 30.365 32.480 -2.115 RESID 11 (Y): N 117.178 117.178 119.605 -2.427 RESID 11 (Y): HA 4.070 4.070 4.565 -0.495 RESID 11 (Y): CA 56.303 56.303 57.109 -0.806 RESID 11 (Y): CB 39.864 39.864 42.250 -2.386 RESID 11 (Y): H 7.754 7.754 8.473 -0.719 RESID 12 (T): N 125.004 125.004 118.004 7.000 RESID 12 (T): HA 4.224 4.224 4.394 -0.170 RESID 12 (T): CA 57.833 57.833 59.079 -1.246 RESID 12 (T): CB 66.962 66.962 69.786 -2.824 RESID 12 (T): H 7.149 7.149 7.076 0.073 RESID 13 (K): N 123.175 123.175 126.368 -3.193 RESID 13 (K): HA 4.148 4.148 4.538 -0.390 RESID 13 (K): CA 52.749 52.749 55.932 -3.183 RESID 13 (K): CB 30.350 30.350 32.788 -2.438 RESID 13 (K): H 8.121 8.121 8.239 -0.118 RESID 14 (V): N 126.091 126.091 116.797 9.294 RESID 14 (V): HA 4.048 4.048 4.152 -0.104 RESID 14 (V): CA 58.059 58.059 59.709 -1.650 RESID 14 (V): CB 29.394 29.394 30.411 -1.017 RESID 14 (V): H 8.061 8.061 8.198 -0.137 RESID 15 (P): HA 4.120 4.120 4.534 -0.414 RESID 15 (P): CA 61.050 61.050 62.926 -1.876 RESID 15 (P): CB 29.695 29.695 32.365 -2.670 RESID 16 (D): N 115.188 115.188 119.185 -3.997 RESID 16 (D): HA 4.287 4.287 4.302 -0.015 RESID 16 (D): CA 53.189 53.189 55.349 -2.160 RESID 16 (D): CB 36.311 36.311 40.173 -3.862 RESID 16 (D): H 8.808 8.808 8.830 -0.022 RESID 17 (T): N 106.185 106.185 108.246 -2.061 RESID 17 (T): HA 4.704 4.704 4.583 0.121 RESID 17 (T): CA 58.069 58.069 60.897 -2.828 RESID 17 (T): CB 70.764 70.764 71.471 -0.707 RESID 17 (T): H 7.264 7.264 7.685 -0.421 RESID 18 (D): N 117.426 117.426 121.204 -3.778 RESID 18 (D): HA 4.963 4.963 4.771 0.193 RESID 18 (D): CA 51.920 51.920 54.504 -2.584 RESID 18 (D): CB 38.059 38.059 40.964 -2.905 RESID 18 (D): H 8.855 8.855 8.648 0.207 RESID 19 (E): N 119.666 119.666 119.105 0.561 RESID 19 (E): HA 4.694 4.694 4.900 -0.206 RESID 19 (E): CA 54.515 54.515 56.656 -2.141 RESID 19 (E): CB 29.535 29.535 31.719 -2.184 RESID 19 (E): H 7.603 7.603 7.778 -0.175 RESID 20 (I): N 109.127 109.127 115.008 -5.881 RESID 20 (I): HA 4.853 4.853 4.632 0.221 RESID 20 (I): CA 56.257 56.257 59.385 -3.128 RESID 20 (I): CB 38.401 38.401 40.911 -2.510 RESID 20 (I): H 6.909 6.909 8.115 -1.206 RESID 21 (S): N 117.834 117.834 117.225 0.609 RESID 21 (S): HA 4.796 4.796 4.635 0.161 RESID 21 (S): CA 54.907 54.907 57.925 -3.018 RESID 21 (S): CB 61.426 61.426 64.177 -2.751 RESID 21 (S): H 8.738 8.738 8.384 0.354 RESID 22 (F): N 116.177 116.177 116.630 -0.453 RESID 22 (F): HA 4.665 4.665 5.071 -0.406 RESID 22 (F): CA 53.807 53.807 56.830 -3.023 RESID 22 (F): CB 38.324 38.324 40.718 -2.393 RESID 22 (F): H 8.860 8.860 8.307 0.553 RESID 23 (L): N 121.283 121.283 119.626 1.657 RESID 23 (L): HA 4.611 4.611 4.827 -0.216 RESID 23 (L): CA 49.953 49.953 53.158 -3.205 RESID 23 (L): CB 41.634 41.634 46.252 -4.618 RESID 23 (L): H 8.681 8.681 9.438 -0.757 RESID 24 (K): N 119.660 119.660 121.592 -1.932 RESID 24 (K): HA 3.322 3.322 3.988 -0.666 RESID 24 (K): CA 56.428 56.428 58.403 -1.975 RESID 24 (K): CB 29.987 29.987 32.297 -2.310 RESID 24 (K): H 8.076 8.076 8.486 -0.410 RESID 25 (G): N 115.402 115.402 115.701 -0.299 RESID 25 (G): CA 42.313 42.313 44.843 -2.530 RESID 25 (G): H 8.569 8.569 9.106 -0.537 RESID 26 (D): N 122.287 122.287 120.959 1.328 RESID 26 (D): HA 4.307 4.307 4.831 -0.524 RESID 26 (D): CA 53.273 53.273 54.096 -0.823 RESID 26 (D): CB 37.932 37.932 41.678 -3.746 RESID 26 (D): H 7.847 7.847 7.783 0.064 RESID 27 (M): N 119.570 119.570 116.980 2.590 RESID 27 (M): HA 5.070 5.070 4.771 0.299 RESID 27 (M): CA 50.485 50.485 54.752 -4.267 RESID 27 (M): CB 32.786 32.786 36.991 -4.205 RESID 27 (M): H 8.117 8.117 8.137 -0.020 RESID 28 (F): N 116.911 116.911 118.801 -1.890 RESID 28 (F): HA 5.659 5.659 5.559 0.100 RESID 28 (F): CA 52.237 52.237 55.321 -3.084 RESID 28 (F): CB 39.127 39.127 42.705 -3.578 RESID 28 (F): H 8.909 8.909 9.177 -0.268 RESID 29 (I): N 118.126 118.126 116.304 1.822 RESID 29 (I): HA 4.554 4.554 4.575 -0.021 RESID 29 (I): CA 56.548 56.548 59.449 -2.901 RESID 29 (I): CB 37.618 37.618 40.823 -3.205 RESID 29 (I): H 8.060 8.060 8.599 -0.539 RESID 30 (V): N 125.411 125.411 125.589 -0.178 RESID 30 (V): HA 3.864 3.864 3.898 -0.034 RESID 30 (V): CA 59.874 59.874 62.964 -3.090 RESID 30 (V): CB 29.863 29.863 32.497 -2.634 RESID 30 (V): H 8.331 8.331 8.018 0.313 RESID 31 (H): N 127.208 127.208 128.435 -1.227 RESID 31 (H): HA 4.698 4.698 4.905 -0.207 RESID 31 (H): CA 54.672 54.672 56.530 -1.858 RESID 31 (H): CB 28.040 28.040 32.821 -4.781 RESID 31 (H): H 9.289 9.289 9.211 0.078 RESID 32 (N): N 112.446 112.446 117.333 -4.887 RESID 32 (N): HA 4.950 4.950 4.980 -0.030 RESID 32 (N): CA 50.672 50.672 52.868 -2.196 RESID 32 (N): CB 39.290 39.290 41.537 -2.247 RESID 32 (N): H 7.866 7.866 8.108 -0.242 RESID 33 (E): N 123.553 123.553 121.794 1.759 RESID 33 (E): HA 4.405 4.405 4.666 -0.261 RESID 33 (E): CA 54.104 54.104 56.000 -1.896 RESID 33 (E): CB 27.678 27.678 31.203 -3.525 RESID 33 (E): H 8.723 8.723 8.712 0.011 RESID 34 (L): N 125.739 125.739 126.057 -0.318 RESID 34 (L): HA 4.650 4.650 4.652 -0.002 RESID 34 (L): CA 51.344 51.344 53.805 -2.461 RESID 34 (L): CB 39.813 39.813 43.481 -3.668 RESID 34 (L): H 8.488 8.488 8.373 0.115 RESID 35 (E): N 117.915 117.915 120.326 -2.411 RESID 35 (E): HA 4.289 4.289 4.532 -0.243 RESID 35 (E): CA 54.432 54.432 56.966 -2.534 RESID 35 (E): CB 27.756 27.756 30.008 -2.252 RESID 35 (E): H 8.174 8.174 8.673 -0.499 RESID 36 (D): N 116.640 116.640 117.896 -1.256 RESID 36 (D): HA 4.363 4.363 4.783 -0.420 RESID 36 (D): CA 52.392 52.392 53.948 -1.556 RESID 36 (D): CB 37.268 37.268 41.026 -3.758 RESID 36 (D): H 8.755 8.755 8.186 0.569 RESID 37 (G): N 104.775 104.775 106.769 -1.994 RESID 37 (G): CA 43.066 43.066 45.202 -2.136 RESID 37 (G): H 8.235 8.235 8.607 -0.372 RESID 38 (W): N 119.789 119.789 119.573 0.216 RESID 38 (W): HA 4.952 4.952 5.469 -0.517 RESID 38 (W): CA 54.689 54.689 54.895 -0.206 RESID 38 (W): CB 28.348 28.348 32.415 -4.067 RESID 38 (W): H 7.331 7.331 7.343 -0.012 RESID 39 (M): N 118.460 118.460 118.160 0.300 RESID 39 (M): HA 4.941 4.941 5.060 -0.119 RESID 39 (M): CA 52.194 52.194 54.807 -2.613 RESID 39 (M): CB 35.101 35.101 37.211 -2.110 RESID 39 (M): H 9.330 9.330 8.666 0.664 RESID 40 (W): N 123.201 123.201 125.074 -1.873 RESID 40 (W): HA 5.068 5.068 5.056 0.012 RESID 40 (W): CA 54.321 54.321 58.318 -3.997 RESID 40 (W): CB 27.857 27.857 31.608 -3.751 RESID 40 (W): H 8.777 8.777 8.467 0.310 RESID 41 (V): N 120.754 120.754 118.480 2.274 RESID 41 (V): HA 5.447 5.447 5.317 0.130 RESID 41 (V): CA 56.711 56.711 59.233 -2.522 RESID 41 (V): CB 34.428 34.428 35.173 -0.745 RESID 41 (V): H 8.755 8.755 8.045 0.710 RESID 42 (T): N 112.967 112.967 115.153 -2.186 RESID 42 (T): HA 4.999 4.999 4.803 0.196 RESID 42 (T): CA 59.763 59.763 61.507 -1.744 RESID 42 (T): CB 68.696 68.696 71.165 -2.469 RESID 42 (T): H 8.142 8.142 7.805 0.337 RESID 43 (N): N 124.680 124.680 124.427 0.253 RESID 43 (N): HA 4.409 4.409 4.800 -0.391 RESID 43 (N): CA 50.340 50.340 52.179 -1.839 RESID 43 (N): CB 36.786 36.786 38.808 -2.022 RESID 43 (N): H 8.848 8.848 9.052 -0.204 RESID 44 (L): N 126.753 126.753 126.815 -0.062 RESID 44 (L): HA 4.049 4.049 4.104 -0.055 RESID 44 (L): CA 54.255 54.255 56.352 -2.097 RESID 44 (L): CB 38.647 38.647 41.317 -2.670 RESID 44 (L): H 8.841 8.841 8.544 0.297 RESID 45 (R): N 119.154 119.154 118.777 0.377 RESID 45 (R): HA 4.155 4.155 4.038 0.117 RESID 45 (R): CA 56.319 56.319 58.476 -2.157 RESID 45 (R): CB 27.552 27.552 31.016 -3.464 RESID 45 (R): H 8.452 8.452 8.039 0.413 RESID 46 (T): N 105.128 105.128 110.072 -4.944 RESID 46 (T): HA 4.180 4.180 4.359 -0.179 RESID 46 (T): CA 58.368 58.368 62.386 -4.018 RESID 46 (T): CB 67.991 67.991 69.278 -1.287 RESID 46 (T): H 6.842 6.842 7.789 -0.947 RESID 47 (D): N 120.147 120.147 120.343 -0.196 RESID 47 (D): HA 4.273 4.273 4.262 0.011 RESID 47 (D): CA 53.593 53.593 55.890 -2.297 RESID 47 (D): CB 37.748 37.748 40.588 -2.840 RESID 47 (D): H 8.650 8.650 8.058 0.592 RESID 48 (E): N 117.574 117.574 118.822 -1.248 RESID 48 (E): HA 4.294 4.294 4.121 0.173 RESID 48 (E): CA 53.743 53.743 57.829 -4.086 RESID 48 (E): CB 29.503 29.503 29.753 -0.250 RESID 48 (E): H 7.454 7.454 8.317 -0.863 RESID 49 (Q): N 119.154 119.154 122.227 -3.073 RESID 49 (Q): HA 5.649 5.649 4.703 0.946 RESID 49 (Q): CA 50.614 50.614 54.941 -4.327 RESID 49 (Q): CB 29.447 29.447 31.301 -1.854 RESID 49 (Q): H 8.314 8.314 8.354 -0.040 RESID 50 (G): N 108.506 108.506 105.673 2.833 RESID 50 (G): CA 42.255 42.255 44.055 -1.800 RESID 50 (G): H 7.795 7.795 7.024 0.771 RESID 51 (L): N 119.484 119.484 120.638 -1.154 RESID 51 (L): HA 5.378 5.378 5.221 0.157 RESID 51 (L): CA 51.274 51.274 54.490 -3.216 RESID 51 (L): CB 43.574 43.574 43.386 0.188 RESID 51 (L): H 7.748 7.748 8.092 -0.344 RESID 52 (I): N 114.127 114.127 116.294 -2.167 RESID 52 (I): HA 4.645 4.645 4.975 -0.330 RESID 52 (I): CA 57.340 57.340 59.872 -2.532 RESID 52 (I): CB 39.906 39.906 41.235 -1.329 RESID 52 (I): H 8.802 8.802 8.234 0.568 RESID 53 (V): N 120.370 120.370 121.735 -1.365 RESID 53 (V): HA 4.018 4.018 4.045 -0.027 RESID 53 (V): CA 56.467 56.467 59.477 -3.010 RESID 53 (V): CB 30.327 30.327 33.836 -3.509 RESID 53 (V): H 7.495 7.495 8.256 -0.761 RESID 54 (E): N 122.759 122.759 127.810 -5.051 RESID 54 (E): HA 3.590 3.590 3.930 -0.340 RESID 54 (E): CA 55.564 55.564 58.820 -3.256 RESID 54 (E): CB 26.426 26.426 29.213 -2.787 RESID 54 (E): H 8.104 8.104 8.552 -0.448 RESID 55 (D): N 114.708 114.708 119.487 -4.779 RESID 55 (D): HA 4.204 4.204 4.373 -0.169 RESID 55 (D): CA 53.286 53.286 56.331 -3.045 RESID 55 (D): CB 38.115 38.115 40.642 -2.527 RESID 55 (D): H 7.394 7.394 8.300 -0.906 RESID 56 (L): N 116.100 116.100 117.368 -1.268 RESID 56 (L): HA 4.398 4.398 4.684 -0.286 RESID 56 (L): CA 51.899 51.899 54.153 -2.254 RESID 56 (L): CB 39.564 39.564 43.457 -3.893 RESID 56 (L): H 7.121 7.121 7.319 -0.198 RESID 57 (V): N 109.850 109.850 114.728 -4.878 RESID 57 (V): HA 5.381 5.381 4.980 0.401 RESID 57 (V): CA 55.560 55.560 58.877 -3.317 RESID 57 (V): CB 33.744 33.744 35.676 -1.932 RESID 57 (V): H 7.438 7.438 7.323 0.115 RESID 58 (E): N 116.558 116.558 119.425 -2.867 RESID 58 (E): HA 4.835 4.835 4.620 0.215 RESID 58 (E): CA 50.156 50.156 53.977 -3.821 RESID 58 (E): CB 30.354 30.354 32.185 -1.831 RESID 58 (E): H 8.886 8.886 8.819 0.067 RESID 59 (E): N 121.900 121.900 121.285 0.615 RESID 59 (E): HA 4.229 4.229 4.247 -0.018 RESID 59 (E): CA 54.417 54.417 55.785 -1.368 RESID 59 (E): CB 27.517 27.517 27.290 0.227 RESID 59 (E): H 8.659 8.659 8.943 -0.284 RESID 60 (V): N 122.505 122.505 121.244 1.261 RESID 60 (V): HA 4.087 4.087 3.939 0.148 RESID 60 (V): CA 59.466 59.466 63.877 -4.411 RESID 60 (V): CB 30.306 30.306 33.133 -2.827 RESID 60 (V): H 8.069 8.069 7.983 0.086 RESID 61 (G): N 112.799 112.799 112.517 0.282 RESID 61 (G): CA 42.709 42.709 45.081 -2.373 RESID 61 (G): H 8.383 8.383 8.461 -0.078 N HA C CA CB H RESID 4 (R): 4.617 0.700 ----- -2.373 -3.484 -0.010 RESID 5 (V): -2.178 0.061 ----- -3.970 -2.249 -0.307 RESID 6 (R): -1.443 0.574 ----- -2.856 -1.823 0.319 RESID 7 (A): -1.872 -0.020 ----- -1.788 -1.528 0.571 RESID 8 (I): 0.200 -0.239 ----- -1.325 -1.718 0.237 RESID 9 (L): 1.814 -0.400 ----- -1.869 -0.515 0.008 RESID 10 (P): ----- -0.078 ----- -3.306 -2.115 ----- RESID 11 (Y): -2.427 -0.495 ----- -0.806 -2.386 -0.719 RESID 12 (T): 7.000 -0.170 ----- -1.246 -2.824 0.073 RESID 13 (K): -3.193 -0.390 ----- -3.183 -2.438 -0.118 RESID 14 (V): 9.294 -0.104 ----- -1.650 -1.017 -0.137 RESID 15 (P): ----- -0.414 ----- -1.876 -2.670 ----- RESID 16 (D): -3.997 -0.015 ----- -2.160 -3.862 -0.022 RESID 17 (T): -2.061 0.121 ----- -2.828 -0.707 -0.421 RESID 18 (D): -3.778 0.193 ----- -2.584 -2.905 0.207 RESID 19 (E): 0.561 -0.206 ----- -2.141 -2.184 -0.175 RESID 20 (I): -5.881 0.221 ----- -3.128 -2.510 -1.206 RESID 21 (S): 0.609 0.161 ----- -3.018 -2.751 0.354 RESID 22 (F): -0.453 -0.406 ----- -3.023 -2.393 0.553 RESID 23 (L): 1.657 -0.216 ----- -3.205 -4.618 -0.757 RESID 24 (K): -1.932 -0.666 ----- -1.975 -2.310 -0.410 RESID 25 (G): -0.299 ----- ----- -2.530 ----- -0.537 RESID 26 (D): 1.328 -0.524 ----- -0.823 -3.746 0.064 RESID 27 (M): 2.590 0.299 ----- -4.267 -4.205 -0.020 RESID 28 (F): -1.890 0.100 ----- -3.084 -3.578 -0.268 RESID 29 (I): 1.822 -0.021 ----- -2.901 -3.205 -0.539 RESID 30 (V): -0.178 -0.034 ----- -3.090 -2.634 0.313 RESID 31 (H): -1.227 -0.207 ----- -1.858 -4.781 0.078 RESID 32 (N): -4.887 -0.030 ----- -2.196 -2.247 -0.242 RESID 33 (E): 1.759 -0.261 ----- -1.896 -3.525 0.011 RESID 34 (L): -0.318 -0.002 ----- -2.461 -3.668 0.115 RESID 35 (E): -2.411 -0.243 ----- -2.534 -2.252 -0.499 RESID 36 (D): -1.256 -0.420 ----- -1.556 -3.758 0.569 RESID 37 (G): -1.994 ----- ----- -2.136 ----- -0.372 RESID 38 (W): 0.216 -0.517 ----- -0.206 -4.067 -0.012 RESID 39 (M): 0.300 -0.119 ----- -2.613 -2.110 0.664 RESID 40 (W): -1.873 0.012 ----- -3.997 -3.751 0.310 RESID 41 (V): 2.274 0.130 ----- -2.522 -0.745 0.710 RESID 42 (T): -2.186 0.196 ----- -1.744 -2.469 0.337 RESID 43 (N): 0.253 -0.391 ----- -1.839 -2.022 -0.204 RESID 44 (L): -0.062 -0.055 ----- -2.097 -2.670 0.297 RESID 45 (R): 0.377 0.117 ----- -2.157 -3.464 0.413 RESID 46 (T): -4.944 -0.179 ----- -4.018 -1.287 -0.947 RESID 47 (D): -0.196 0.011 ----- -2.297 -2.840 0.592 RESID 48 (E): -1.248 0.173 ----- -4.086 -0.250 -0.863 RESID 49 (Q): -3.073 0.946 ----- -4.327 -1.854 -0.040 RESID 50 (G): 2.833 ----- ----- -1.800 ----- 0.771 RESID 51 (L): -1.154 0.157 ----- -3.216 0.188 -0.344 RESID 52 (I): -2.167 -0.330 ----- -2.532 -1.329 0.568 RESID 53 (V): -1.365 -0.027 ----- -3.010 -3.509 -0.761 RESID 54 (E): -5.051 -0.340 ----- -3.256 -2.787 -0.448 RESID 55 (D): -4.779 -0.169 ----- -3.045 -2.527 -0.906 RESID 56 (L): -1.268 -0.286 ----- -2.254 -3.893 -0.198 RESID 57 (V): -4.878 0.401 ----- -3.317 -1.932 0.115 RESID 58 (E): -2.867 0.215 ----- -3.821 -1.831 0.067 RESID 59 (E): 0.615 -0.018 ----- -1.368 0.227 -0.284 RESID 60 (V): 1.261 0.148 ----- -4.411 -2.827 0.086 RESID 61 (G): 0.282 ----- ----- -2.373 ----- -0.078 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 57 Average Difference: 0.636 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: 0.067 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.690 ppm Count: 59 Average Difference: 2.525 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 2.744 ppm Count: 55 Average Difference: 2.499 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 57 Average Difference: 0.061 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 118.268 4.904 RESID 3 (R): HA 4.298 4.298 4.366 -0.068 RESID 3 (R): CA 54.177 54.177 55.376 -1.199 RESID 3 (R): CB 29.313 29.313 31.116 -1.802 RESID 3 (R): H 8.600 8.600 8.112 0.488 RESID 4 (R): N 122.811 122.811 117.916 4.895 RESID 4 (R): HA 5.445 5.445 5.080 0.365 RESID 4 (R): CA 51.948 51.948 54.057 -2.109 RESID 4 (R): CB 30.814 30.814 33.099 -2.285 RESID 4 (R): H 8.458 8.458 8.495 -0.037 RESID 5 (V): N 112.133 112.133 113.974 -1.841 RESID 5 (V): HA 5.084 5.084 4.987 0.097 RESID 5 (V): CA 55.894 55.894 59.412 -3.518 RESID 5 (V): CB 33.614 33.614 35.754 -2.140 RESID 5 (V): H 8.173 8.173 8.623 -0.450 RESID 6 (R): N 120.981 120.981 124.099 -3.118 RESID 6 (R): HA 5.615 5.615 4.936 0.679 RESID 6 (R): CA 50.883 50.883 53.640 -2.757 RESID 6 (R): CB 32.664 32.664 34.393 -1.729 RESID 6 (R): H 9.102 9.102 8.443 0.659 RESID 7 (A): N 127.309 127.309 127.593 -0.284 RESID 7 (A): HA 4.825 4.825 4.845 -0.020 RESID 7 (A): CA 50.010 50.010 51.242 -1.232 RESID 7 (A): CB 18.560 18.560 20.260 -1.700 RESID 7 (A): H 9.300 9.300 8.419 0.881 RESID 8 (I): N 119.944 119.944 118.164 1.780 RESID 8 (I): HA 4.293 4.293 4.441 -0.148 RESID 8 (I): CA 59.073 59.073 60.764 -1.691 RESID 8 (I): CB 36.125 36.125 37.967 -1.842 RESID 8 (I): H 9.095 9.095 8.825 0.271 RESID 9 (L): N 123.267 123.267 120.907 2.360 RESID 9 (L): HA 4.549 4.549 4.846 -0.297 RESID 9 (L): CA 49.936 49.936 52.050 -2.114 RESID 9 (L): CB 44.882 44.882 45.416 -0.534 RESID 9 (L): H 7.738 7.738 7.562 0.176 RESID 10 (P): HA 4.534 4.534 4.570 -0.036 RESID 10 (P): CA 59.146 59.146 62.734 -3.588 RESID 10 (P): CB 30.365 30.365 31.895 -1.530 RESID 11 (Y): N 117.178 117.178 126.194 -9.016 RESID 11 (Y): HA 4.070 4.070 4.631 -0.561 RESID 11 (Y): CA 56.303 56.303 57.847 -1.544 RESID 11 (Y): CB 39.864 39.864 40.733 -0.869 RESID 11 (Y): H 7.754 7.754 8.156 -0.402 RESID 12 (T): N 125.004 125.004 116.513 8.491 RESID 12 (T): HA 4.224 4.224 4.279 -0.055 RESID 12 (T): CA 57.833 57.833 61.227 -3.394 RESID 12 (T): CB 66.962 66.962 69.978 -3.016 RESID 12 (T): H 7.149 7.149 6.237 0.912 RESID 13 (K): N 123.175 123.175 124.518 -1.343 RESID 13 (K): HA 4.148 4.148 4.593 -0.446 RESID 13 (K): CA 52.749 52.749 55.791 -3.042 RESID 13 (K): CB 30.350 30.350 33.402 -3.052 RESID 13 (K): H 8.121 8.121 7.984 0.137 RESID 14 (V): N 126.091 126.091 116.412 9.679 RESID 14 (V): HA 4.048 4.048 4.463 -0.415 RESID 14 (V): CA 58.059 58.059 58.932 -0.873 RESID 14 (V): CB 29.394 29.394 31.217 -1.823 RESID 14 (V): H 8.061 8.061 8.184 -0.123 RESID 15 (P): HA 4.120 4.120 4.610 -0.490 RESID 15 (P): CA 61.050 61.050 62.539 -1.489 RESID 15 (P): CB 29.695 29.695 32.792 -3.097 RESID 16 (D): N 115.188 115.188 118.521 -3.333 RESID 16 (D): HA 4.287 4.287 4.349 -0.062 RESID 16 (D): CA 53.189 53.189 55.720 -2.531 RESID 16 (D): CB 36.311 36.311 39.476 -3.165 RESID 16 (D): H 8.808 8.808 8.854 -0.046 RESID 17 (T): N 106.185 106.185 107.990 -1.805 RESID 17 (T): HA 4.704 4.704 4.648 0.056 RESID 17 (T): CA 58.069 58.069 60.379 -2.310 RESID 17 (T): CB 70.764 70.764 71.569 -0.805 RESID 17 (T): H 7.264 7.264 7.572 -0.308 RESID 18 (D): N 117.426 117.426 123.191 -5.765 RESID 18 (D): HA 4.963 4.963 4.744 0.219 RESID 18 (D): CA 51.920 51.920 54.343 -2.423 RESID 18 (D): CB 38.059 38.059 40.011 -1.952 RESID 18 (D): H 8.855 8.855 8.716 0.139 RESID 19 (E): N 119.666 119.666 118.452 1.214 RESID 19 (E): HA 4.694 4.694 4.900 -0.206 RESID 19 (E): CA 54.515 54.515 55.116 -0.601 RESID 19 (E): CB 29.535 29.535 33.276 -3.741 RESID 19 (E): H 7.603 7.603 7.641 -0.038 RESID 20 (I): N 109.127 109.127 115.515 -6.388 RESID 20 (I): HA 4.853 4.853 4.567 0.286 RESID 20 (I): CA 56.257 56.257 59.750 -3.493 RESID 20 (I): CB 38.401 38.401 40.567 -2.166 RESID 20 (I): H 6.909 6.909 7.889 -0.980 RESID 21 (S): N 117.834 117.834 117.825 0.009 RESID 21 (S): HA 4.796 4.796 5.006 -0.210 RESID 21 (S): CA 54.907 54.907 57.372 -2.465 RESID 21 (S): CB 61.426 61.426 66.201 -4.775 RESID 21 (S): H 8.738 8.738 8.457 0.281 RESID 22 (F): N 116.177 116.177 118.657 -2.480 RESID 22 (F): HA 4.665 4.665 4.831 -0.166 RESID 22 (F): CA 53.807 53.807 56.835 -3.028 RESID 22 (F): CB 38.324 38.324 41.573 -3.249 RESID 22 (F): H 8.860 8.860 8.771 0.089 RESID 23 (L): N 121.283 121.283 122.726 -1.443 RESID 23 (L): HA 4.611 4.611 4.667 -0.056 RESID 23 (L): CA 49.953 49.953 53.584 -3.631 RESID 23 (L): CB 41.634 41.634 43.448 -1.814 RESID 23 (L): H 8.681 8.681 8.137 0.544 RESID 24 (K): N 119.660 119.660 119.284 0.376 RESID 24 (K): HA 3.322 3.322 3.908 -0.586 RESID 24 (K): CA 56.428 56.428 58.128 -1.700 RESID 24 (K): CB 29.987 29.987 32.694 -2.707 RESID 24 (K): H 8.076 8.076 8.222 -0.146 RESID 25 (G): N 115.402 115.402 112.724 2.678 RESID 25 (G): CA 42.313 42.313 45.254 -2.941 RESID 25 (G): H 8.569 8.569 8.433 0.136 RESID 26 (D): N 122.287 122.287 119.059 3.228 RESID 26 (D): HA 4.307 4.307 4.536 -0.229 RESID 26 (D): CA 53.273 53.273 52.321 0.952 RESID 26 (D): CB 37.932 37.932 42.257 -4.325 RESID 26 (D): H 7.847 7.847 7.534 0.313 RESID 27 (M): N 119.570 119.570 116.383 3.187 RESID 27 (M): HA 5.070 5.070 4.617 0.453 RESID 27 (M): CA 50.485 50.485 54.890 -4.405 RESID 27 (M): CB 32.786 32.786 36.801 -4.015 RESID 27 (M): H 8.117 8.117 7.727 0.390 RESID 28 (F): N 116.911 116.911 119.158 -2.247 RESID 28 (F): HA 5.659 5.659 5.553 0.106 RESID 28 (F): CA 52.237 52.237 55.742 -3.505 RESID 28 (F): CB 39.127 39.127 43.564 -4.437 RESID 28 (F): H 8.909 8.909 8.778 0.131 RESID 29 (I): N 118.126 118.126 118.859 -0.733 RESID 29 (I): HA 4.554 4.554 4.724 -0.170 RESID 29 (I): CA 56.548 56.548 59.768 -3.220 RESID 29 (I): CB 37.618 37.618 39.950 -2.332 RESID 29 (I): H 8.060 8.060 8.370 -0.310 RESID 30 (V): N 125.411 125.411 126.129 -0.718 RESID 30 (V): HA 3.864 3.864 3.870 -0.006 RESID 30 (V): CA 59.874 59.874 63.206 -3.332 RESID 30 (V): CB 29.863 29.863 32.684 -2.821 RESID 30 (V): H 8.331 8.331 8.066 0.265 RESID 31 (H): N 127.208 127.208 128.367 -1.159 RESID 31 (H): HA 4.698 4.698 4.924 -0.226 RESID 31 (H): CA 54.672 54.672 56.970 -2.298 RESID 31 (H): CB 28.040 28.040 32.451 -4.411 RESID 31 (H): H 9.289 9.289 9.421 -0.132 RESID 32 (N): N 112.446 112.446 116.267 -3.821 RESID 32 (N): HA 4.950 4.950 5.024 -0.074 RESID 32 (N): CA 50.672 50.672 53.137 -2.465 RESID 32 (N): CB 39.290 39.290 41.994 -2.704 RESID 32 (N): H 7.866 7.866 8.070 -0.204 RESID 33 (E): N 123.553 123.553 120.856 2.697 RESID 33 (E): HA 4.405 4.405 4.693 -0.288 RESID 33 (E): CA 54.104 54.104 55.981 -1.877 RESID 33 (E): CB 27.678 27.678 31.603 -3.925 RESID 33 (E): H 8.723 8.723 8.701 0.022 RESID 34 (L): N 125.739 125.739 125.951 -0.212 RESID 34 (L): HA 4.650 4.650 4.602 0.048 RESID 34 (L): CA 51.344 51.344 54.059 -2.715 RESID 34 (L): CB 39.813 39.813 43.568 -3.755 RESID 34 (L): H 8.488 8.488 8.367 0.121 RESID 35 (E): N 117.915 117.915 120.755 -2.840 RESID 35 (E): HA 4.289 4.289 4.631 -0.342 RESID 35 (E): CA 54.432 54.432 56.629 -2.197 RESID 35 (E): CB 27.756 27.756 29.640 -1.884 RESID 35 (E): H 8.174 8.174 8.645 -0.471 RESID 36 (D): N 116.640 116.640 120.769 -4.129 RESID 36 (D): HA 4.363 4.363 4.678 -0.315 RESID 36 (D): CA 52.392 52.392 54.611 -2.219 RESID 36 (D): CB 37.268 37.268 40.023 -2.755 RESID 36 (D): H 8.755 8.755 8.329 0.426 RESID 37 (G): N 104.775 104.775 107.220 -2.445 RESID 37 (G): CA 43.066 43.066 45.127 -2.061 RESID 37 (G): H 8.235 8.235 8.480 -0.245 RESID 38 (W): N 119.789 119.789 120.626 -0.837 RESID 38 (W): HA 4.952 4.952 5.186 -0.234 RESID 38 (W): CA 54.689 54.689 56.738 -2.049 RESID 38 (W): CB 28.348 28.348 30.832 -2.484 RESID 38 (W): H 7.331 7.331 8.540 -1.209 RESID 39 (M): N 118.460 118.460 115.991 2.469 RESID 39 (M): HA 4.941 4.941 4.896 0.045 RESID 39 (M): CA 52.194 52.194 54.768 -2.574 RESID 39 (M): CB 35.101 35.101 37.466 -2.365 RESID 39 (M): H 9.330 9.330 8.511 0.819 RESID 40 (W): N 123.201 123.201 122.944 0.257 RESID 40 (W): HA 5.068 5.068 5.249 -0.181 RESID 40 (W): CA 54.321 54.321 57.102 -2.781 RESID 40 (W): CB 27.857 27.857 32.333 -4.476 RESID 40 (W): H 8.777 8.777 8.575 0.202 RESID 41 (V): N 120.754 120.754 120.450 0.304 RESID 41 (V): HA 5.447 5.447 5.449 -0.002 RESID 41 (V): CA 56.711 56.711 59.047 -2.336 RESID 41 (V): CB 34.428 34.428 35.459 -1.031 RESID 41 (V): H 8.755 8.755 8.181 0.574 RESID 42 (T): N 112.967 112.967 115.677 -2.710 RESID 42 (T): HA 4.999 4.999 4.831 0.168 RESID 42 (T): CA 59.763 59.763 61.692 -1.929 RESID 42 (T): CB 68.696 68.696 70.522 -1.826 RESID 42 (T): H 8.142 8.142 7.956 0.186 RESID 43 (N): N 124.680 124.680 123.722 0.958 RESID 43 (N): HA 4.409 4.409 5.021 -0.612 RESID 43 (N): CA 50.340 50.340 53.611 -3.271 RESID 43 (N): CB 36.786 36.786 39.266 -2.480 RESID 43 (N): H 8.848 8.848 9.118 -0.270 RESID 44 (L): N 126.753 126.753 125.496 1.257 RESID 44 (L): HA 4.049 4.049 4.048 0.001 RESID 44 (L): CA 54.255 54.255 57.029 -2.774 RESID 44 (L): CB 38.647 38.647 41.648 -3.001 RESID 44 (L): H 8.841 8.841 7.834 1.007 RESID 45 (R): N 119.154 119.154 117.711 1.443 RESID 45 (R): HA 4.155 4.155 4.046 0.109 RESID 45 (R): CA 56.319 56.319 58.304 -1.985 RESID 45 (R): CB 27.552 27.552 29.931 -2.379 RESID 45 (R): H 8.452 8.452 7.842 0.610 RESID 46 (T): N 105.128 105.128 109.248 -4.120 RESID 46 (T): HA 4.180 4.180 4.333 -0.153 RESID 46 (T): CA 58.368 58.368 62.397 -4.029 RESID 46 (T): CB 67.991 67.991 70.045 -2.054 RESID 46 (T): H 6.842 6.842 7.695 -0.853 RESID 47 (D): N 120.147 120.147 120.131 0.016 RESID 47 (D): HA 4.273 4.273 4.368 -0.095 RESID 47 (D): CA 53.593 53.593 56.089 -2.496 RESID 47 (D): CB 37.748 37.748 40.264 -2.516 RESID 47 (D): H 8.650 8.650 8.261 0.389 RESID 48 (E): N 117.574 117.574 118.825 -1.251 RESID 48 (E): HA 4.294 4.294 4.248 0.046 RESID 48 (E): CA 53.743 53.743 57.282 -3.539 RESID 48 (E): CB 29.503 29.503 30.583 -1.080 RESID 48 (E): H 7.454 7.454 7.962 -0.508 RESID 49 (Q): N 119.154 119.154 120.066 -0.912 RESID 49 (Q): HA 5.649 5.649 5.170 0.479 RESID 49 (Q): CA 50.614 50.614 54.293 -3.679 RESID 49 (Q): CB 29.447 29.447 33.761 -4.314 RESID 49 (Q): H 8.314 8.314 8.410 -0.096 RESID 50 (G): N 108.506 108.506 106.307 2.199 RESID 50 (G): CA 42.255 42.255 44.479 -2.224 RESID 50 (G): H 7.795 7.795 7.427 0.368 RESID 51 (L): N 119.484 119.484 120.879 -1.395 RESID 51 (L): HA 5.378 5.378 5.335 0.043 RESID 51 (L): CA 51.274 51.274 53.617 -2.343 RESID 51 (L): CB 43.574 43.574 44.327 -0.753 RESID 51 (L): H 7.748 7.748 8.071 -0.323 RESID 52 (I): N 114.127 114.127 117.022 -2.895 RESID 52 (I): HA 4.645 4.645 4.290 0.355 RESID 52 (I): CA 57.340 57.340 59.639 -2.299 RESID 52 (I): CB 39.906 39.906 41.261 -1.355 RESID 52 (I): H 8.802 8.802 8.039 0.763 RESID 53 (V): N 120.370 120.370 122.122 -1.752 RESID 53 (V): HA 4.018 4.018 3.743 0.275 RESID 53 (V): CA 56.467 56.467 60.020 -3.553 RESID 53 (V): CB 30.327 30.327 33.444 -3.117 RESID 53 (V): H 7.495 7.495 7.670 -0.175 RESID 54 (E): N 122.759 122.759 127.513 -4.754 RESID 54 (E): HA 3.590 3.590 3.955 -0.365 RESID 54 (E): CA 55.564 55.564 58.929 -3.365 RESID 54 (E): CB 26.426 26.426 29.246 -2.820 RESID 54 (E): H 8.104 8.104 8.803 -0.699 RESID 55 (D): N 114.708 114.708 119.744 -5.036 RESID 55 (D): HA 4.204 4.204 4.393 -0.189 RESID 55 (D): CA 53.286 53.286 56.479 -3.193 RESID 55 (D): CB 38.115 38.115 40.622 -2.507 RESID 55 (D): H 7.394 7.394 8.297 -0.903 RESID 56 (L): N 116.100 116.100 117.578 -1.478 RESID 56 (L): HA 4.398 4.398 4.582 -0.184 RESID 56 (L): CA 51.899 51.899 54.357 -2.458 RESID 56 (L): CB 39.564 39.564 42.709 -3.145 RESID 56 (L): H 7.121 7.121 7.295 -0.174 RESID 57 (V): N 109.850 109.850 114.624 -4.774 RESID 57 (V): HA 5.381 5.381 5.152 0.229 RESID 57 (V): CA 55.560 55.560 58.671 -3.111 RESID 57 (V): CB 33.744 33.744 35.660 -1.916 RESID 57 (V): H 7.438 7.438 7.576 -0.138 RESID 58 (E): N 116.558 116.558 119.434 -2.876 RESID 58 (E): HA 4.835 4.835 4.671 0.164 RESID 58 (E): CA 50.156 50.156 54.004 -3.848 RESID 58 (E): CB 30.354 30.354 32.903 -2.549 RESID 58 (E): H 8.886 8.886 8.816 0.070 RESID 59 (E): N 121.900 121.900 122.632 -0.732 RESID 59 (E): HA 4.229 4.229 4.219 0.010 RESID 59 (E): CA 54.417 54.417 56.542 -2.125 RESID 59 (E): CB 27.517 27.517 28.613 -1.096 RESID 59 (E): H 8.659 8.659 8.653 0.006 RESID 60 (V): N 122.505 122.505 121.434 1.071 RESID 60 (V): HA 4.087 4.087 4.123 -0.036 RESID 60 (V): CA 59.466 59.466 62.117 -2.651 RESID 60 (V): CB 30.306 30.306 32.705 -2.399 RESID 60 (V): H 8.069 8.069 7.685 0.384 RESID 61 (G): N 112.799 112.799 109.167 3.632 RESID 61 (G): CA 42.709 42.709 44.628 -1.919 RESID 61 (G): H 8.383 8.383 8.529 -0.146 N HA C CA CB H RESID 4 (R): 4.895 0.365 ----- -2.109 -2.285 -0.037 RESID 5 (V): -1.841 0.097 ----- -3.518 -2.140 -0.450 RESID 6 (R): -3.118 0.679 ----- -2.757 -1.729 0.659 RESID 7 (A): -0.284 -0.020 ----- -1.232 -1.700 0.881 RESID 8 (I): 1.780 -0.148 ----- -1.691 -1.842 0.271 RESID 9 (L): 2.360 -0.297 ----- -2.114 -0.534 0.176 RESID 10 (P): ----- -0.036 ----- -3.588 -1.530 ----- RESID 11 (Y): -9.016 -0.561 ----- -1.544 -0.869 -0.402 RESID 12 (T): 8.491 -0.055 ----- -3.394 -3.016 0.912 RESID 13 (K): -1.343 -0.446 ----- -3.042 -3.052 0.137 RESID 14 (V): 9.679 -0.415 ----- -0.873 -1.823 -0.123 RESID 15 (P): ----- -0.490 ----- -1.489 -3.097 ----- RESID 16 (D): -3.333 -0.062 ----- -2.531 -3.165 -0.046 RESID 17 (T): -1.805 0.056 ----- -2.310 -0.805 -0.308 RESID 18 (D): -5.765 0.219 ----- -2.423 -1.952 0.139 RESID 19 (E): 1.214 -0.206 ----- -0.601 -3.741 -0.038 RESID 20 (I): -6.388 0.286 ----- -3.493 -2.166 -0.980 RESID 21 (S): 0.009 -0.210 ----- -2.465 -4.775 0.281 RESID 22 (F): -2.480 -0.166 ----- -3.028 -3.249 0.089 RESID 23 (L): -1.443 -0.056 ----- -3.631 -1.814 0.544 RESID 24 (K): 0.376 -0.586 ----- -1.700 -2.707 -0.146 RESID 25 (G): 2.678 ----- ----- -2.941 ----- 0.136 RESID 26 (D): 3.228 -0.229 ----- 0.952 -4.325 0.313 RESID 27 (M): 3.187 0.453 ----- -4.405 -4.015 0.390 RESID 28 (F): -2.247 0.106 ----- -3.505 -4.437 0.131 RESID 29 (I): -0.733 -0.170 ----- -3.220 -2.332 -0.310 RESID 30 (V): -0.718 -0.006 ----- -3.332 -2.821 0.265 RESID 31 (H): -1.159 -0.226 ----- -2.298 -4.411 -0.132 RESID 32 (N): -3.821 -0.074 ----- -2.465 -2.704 -0.204 RESID 33 (E): 2.697 -0.288 ----- -1.877 -3.925 0.022 RESID 34 (L): -0.212 0.048 ----- -2.715 -3.755 0.121 RESID 35 (E): -2.840 -0.342 ----- -2.197 -1.884 -0.471 RESID 36 (D): -4.129 -0.315 ----- -2.219 -2.755 0.426 RESID 37 (G): -2.445 ----- ----- -2.061 ----- -0.245 RESID 38 (W): -0.837 -0.234 ----- -2.049 -2.484 -1.209 RESID 39 (M): 2.469 0.045 ----- -2.574 -2.365 0.819 RESID 40 (W): 0.257 -0.181 ----- -2.781 -4.476 0.202 RESID 41 (V): 0.304 -0.002 ----- -2.336 -1.031 0.574 RESID 42 (T): -2.710 0.168 ----- -1.929 -1.826 0.186 RESID 43 (N): 0.958 -0.612 ----- -3.271 -2.480 -0.270 RESID 44 (L): 1.257 0.001 ----- -2.774 -3.001 1.007 RESID 45 (R): 1.443 0.109 ----- -1.985 -2.379 0.610 RESID 46 (T): -4.120 -0.153 ----- -4.029 -2.054 -0.853 RESID 47 (D): 0.016 -0.095 ----- -2.496 -2.516 0.389 RESID 48 (E): -1.251 0.046 ----- -3.539 -1.080 -0.508 RESID 49 (Q): -0.912 0.479 ----- -3.679 -4.314 -0.096 RESID 50 (G): 2.199 ----- ----- -2.224 ----- 0.368 RESID 51 (L): -1.395 0.043 ----- -2.343 -0.753 -0.323 RESID 52 (I): -2.895 0.355 ----- -2.299 -1.355 0.763 RESID 53 (V): -1.752 0.275 ----- -3.553 -3.117 -0.175 RESID 54 (E): -4.754 -0.365 ----- -3.365 -2.820 -0.699 RESID 55 (D): -5.036 -0.189 ----- -3.193 -2.507 -0.903 RESID 56 (L): -1.478 -0.184 ----- -2.458 -3.145 -0.174 RESID 57 (V): -4.774 0.229 ----- -3.111 -1.916 -0.138 RESID 58 (E): -2.876 0.164 ----- -3.848 -2.549 0.070 RESID 59 (E): -0.732 0.010 ----- -2.125 -1.096 0.006 RESID 60 (V): 1.071 -0.036 ----- -2.651 -2.399 0.384 RESID 61 (G): 3.632 ----- ----- -1.919 ----- -0.146 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 57 Average Difference: 0.553 +/- 3.382 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 55 Average Difference: 0.060 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.695 ppm Count: 59 Average Difference: 2.535 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 2.731 ppm Count: 55 Average Difference: 2.524 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 57 Average Difference: -0.042 +/- 0.476 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 122.492 0.680 RESID 3 (R): HA 4.298 4.298 4.536 -0.238 RESID 3 (R): CA 54.177 54.177 55.172 -0.995 RESID 3 (R): CB 29.313 29.313 31.614 -2.301 RESID 3 (R): H 8.600 8.600 8.553 0.047 RESID 4 (R): N 122.811 122.811 118.973 3.838 RESID 4 (R): HA 5.445 5.445 5.048 0.397 RESID 4 (R): CA 51.948 51.948 55.698 -3.750 RESID 4 (R): CB 30.814 30.814 33.844 -3.030 RESID 4 (R): H 8.458 8.458 8.659 -0.201 RESID 5 (V): N 112.133 112.133 116.911 -4.778 RESID 5 (V): HA 5.084 5.084 4.943 0.141 RESID 5 (V): CA 55.894 55.894 59.688 -3.794 RESID 5 (V): CB 33.614 33.614 36.029 -2.415 RESID 5 (V): H 8.173 8.173 8.719 -0.546 RESID 6 (R): N 120.981 120.981 121.002 -0.021 RESID 6 (R): HA 5.615 5.615 4.425 1.190 RESID 6 (R): CA 50.883 50.883 53.938 -3.055 RESID 6 (R): CB 32.664 32.664 34.416 -1.752 RESID 6 (R): H 9.102 9.102 8.559 0.543 RESID 7 (A): N 127.309 127.309 128.678 -1.369 RESID 7 (A): HA 4.825 4.825 4.538 0.287 RESID 7 (A): CA 50.010 50.010 52.570 -2.560 RESID 7 (A): CB 18.560 18.560 19.909 -1.349 RESID 7 (A): H 9.300 9.300 8.468 0.832 RESID 8 (I): N 119.944 119.944 114.164 5.780 RESID 8 (I): HA 4.293 4.293 4.574 -0.281 RESID 8 (I): CA 59.073 59.073 60.817 -1.744 RESID 8 (I): CB 36.125 36.125 38.544 -2.419 RESID 8 (I): H 9.095 9.095 8.602 0.493 RESID 9 (L): N 123.267 123.267 121.267 2.000 RESID 9 (L): HA 4.549 4.549 4.875 -0.326 RESID 9 (L): CA 49.936 49.936 52.776 -2.841 RESID 9 (L): CB 44.882 44.882 45.316 -0.434 RESID 9 (L): H 7.738 7.738 7.628 0.110 RESID 10 (P): HA 4.534 4.534 4.972 -0.438 RESID 10 (P): CA 59.146 59.146 62.513 -3.367 RESID 10 (P): CB 30.365 30.365 32.813 -2.448 RESID 11 (Y): N 117.178 117.178 119.685 -2.507 RESID 11 (Y): HA 4.070 4.070 4.650 -0.580 RESID 11 (Y): CA 56.303 56.303 57.752 -1.449 RESID 11 (Y): CB 39.864 39.864 42.281 -2.417 RESID 11 (Y): H 7.754 7.754 8.409 -0.655 RESID 12 (T): N 125.004 125.004 119.715 5.289 RESID 12 (T): HA 4.224 4.224 4.493 -0.269 RESID 12 (T): CA 57.833 57.833 61.017 -3.184 RESID 12 (T): CB 66.962 66.962 69.496 -2.534 RESID 12 (T): H 7.149 7.149 7.679 -0.530 RESID 13 (K): N 123.175 123.175 124.280 -1.105 RESID 13 (K): HA 4.148 4.148 4.381 -0.233 RESID 13 (K): CA 52.749 52.749 55.788 -3.039 RESID 13 (K): CB 30.350 30.350 33.127 -2.777 RESID 13 (K): H 8.121 8.121 8.248 -0.127 RESID 14 (V): N 126.091 126.091 122.687 3.404 RESID 14 (V): HA 4.048 4.048 4.146 -0.098 RESID 14 (V): CA 58.059 58.059 60.310 -2.251 RESID 14 (V): CB 29.394 29.394 31.442 -2.048 RESID 14 (V): H 8.061 8.061 8.774 -0.713 RESID 15 (P): HA 4.120 4.120 4.479 -0.359 RESID 15 (P): CA 61.050 61.050 63.783 -2.733 RESID 15 (P): CB 29.695 29.695 31.867 -2.172 RESID 16 (D): N 115.188 115.188 119.137 -3.949 RESID 16 (D): HA 4.287 4.287 4.405 -0.118 RESID 16 (D): CA 53.189 53.189 54.993 -1.804 RESID 16 (D): CB 36.311 36.311 40.376 -4.065 RESID 16 (D): H 8.808 8.808 8.756 0.052 RESID 17 (T): N 106.185 106.185 110.586 -4.401 RESID 17 (T): HA 4.704 4.704 4.656 0.048 RESID 17 (T): CA 58.069 58.069 60.345 -2.276 RESID 17 (T): CB 70.764 70.764 71.254 -0.491 RESID 17 (T): H 7.264 7.264 7.519 -0.255 RESID 18 (D): N 117.426 117.426 120.009 -2.583 RESID 18 (D): HA 4.963 4.963 4.834 0.129 RESID 18 (D): CA 51.920 51.920 54.303 -2.383 RESID 18 (D): CB 38.059 38.059 39.847 -1.788 RESID 18 (D): H 8.855 8.855 8.670 0.185 RESID 19 (E): N 119.666 119.666 118.196 1.470 RESID 19 (E): HA 4.694 4.694 4.548 0.146 RESID 19 (E): CA 54.515 54.515 55.227 -0.712 RESID 19 (E): CB 29.535 29.535 33.343 -3.808 RESID 19 (E): H 7.603 7.603 7.411 0.192 RESID 20 (I): N 109.127 109.127 115.093 -5.966 RESID 20 (I): HA 4.853 4.853 4.525 0.328 RESID 20 (I): CA 56.257 56.257 60.300 -4.043 RESID 20 (I): CB 38.401 38.401 39.867 -1.466 RESID 20 (I): H 6.909 6.909 8.330 -1.421 RESID 21 (S): N 117.834 117.834 121.469 -3.635 RESID 21 (S): HA 4.796 4.796 4.375 0.421 RESID 21 (S): CA 54.907 54.907 58.265 -3.358 RESID 21 (S): CB 61.426 61.426 63.749 -2.323 RESID 21 (S): H 8.738 8.738 8.418 0.320 RESID 22 (F): N 116.177 116.177 118.702 -2.525 RESID 22 (F): HA 4.665 4.665 4.968 -0.303 RESID 22 (F): CA 53.807 53.807 56.914 -3.107 RESID 22 (F): CB 38.324 38.324 40.944 -2.620 RESID 22 (F): H 8.860 8.860 7.437 1.423 RESID 23 (L): N 121.283 121.283 120.353 0.930 RESID 23 (L): HA 4.611 4.611 4.885 -0.274 RESID 23 (L): CA 49.953 49.953 52.840 -2.887 RESID 23 (L): CB 41.634 41.634 44.770 -3.136 RESID 23 (L): H 8.681 8.681 9.006 -0.325 RESID 24 (K): N 119.660 119.660 120.768 -1.108 RESID 24 (K): HA 3.322 3.322 4.025 -0.703 RESID 24 (K): CA 56.428 56.428 58.391 -1.963 RESID 24 (K): CB 29.987 29.987 32.141 -2.154 RESID 24 (K): H 8.076 8.076 8.638 -0.562 RESID 25 (G): N 115.402 115.402 114.003 1.399 RESID 25 (G): CA 42.313 42.313 44.702 -2.389 RESID 25 (G): H 8.569 8.569 8.553 0.016 RESID 26 (D): N 122.287 122.287 122.609 -0.322 RESID 26 (D): HA 4.307 4.307 4.668 -0.361 RESID 26 (D): CA 53.273 53.273 54.176 -0.903 RESID 26 (D): CB 37.932 37.932 41.804 -3.872 RESID 26 (D): H 7.847 7.847 7.614 0.233 RESID 27 (M): N 119.570 119.570 115.239 4.331 RESID 27 (M): HA 5.070 5.070 4.249 0.821 RESID 27 (M): CA 50.485 50.485 54.503 -4.018 RESID 27 (M): CB 32.786 32.786 36.929 -4.143 RESID 27 (M): H 8.117 8.117 8.157 -0.040 RESID 28 (F): N 116.911 116.911 116.854 0.057 RESID 28 (F): HA 5.659 5.659 5.655 0.004 RESID 28 (F): CA 52.237 52.237 55.222 -2.985 RESID 28 (F): CB 39.127 39.127 43.355 -4.229 RESID 28 (F): H 8.909 8.909 8.669 0.240 RESID 29 (I): N 118.126 118.126 117.013 1.113 RESID 29 (I): HA 4.554 4.554 4.781 -0.227 RESID 29 (I): CA 56.548 56.548 59.557 -3.009 RESID 29 (I): CB 37.618 37.618 39.983 -2.365 RESID 29 (I): H 8.060 8.060 8.236 -0.176 RESID 30 (V): N 125.411 125.411 126.105 -0.694 RESID 30 (V): HA 3.864 3.864 3.855 0.009 RESID 30 (V): CA 59.874 59.874 64.353 -4.479 RESID 30 (V): CB 29.863 29.863 31.517 -1.655 RESID 30 (V): H 8.331 8.331 8.491 -0.160 RESID 31 (H): N 127.208 127.208 126.798 0.410 RESID 31 (H): HA 4.698 4.698 4.925 -0.227 RESID 31 (H): CA 54.672 54.672 56.412 -1.740 RESID 31 (H): CB 28.040 28.040 33.408 -5.368 RESID 31 (H): H 9.289 9.289 9.118 0.171 RESID 32 (N): N 112.446 112.446 117.750 -5.304 RESID 32 (N): HA 4.950 4.950 4.957 -0.007 RESID 32 (N): CA 50.672 50.672 52.962 -2.290 RESID 32 (N): CB 39.290 39.290 41.387 -2.097 RESID 32 (N): H 7.866 7.866 8.183 -0.317 RESID 33 (E): N 123.553 123.553 121.512 2.041 RESID 33 (E): HA 4.405 4.405 4.683 -0.278 RESID 33 (E): CA 54.104 54.104 55.965 -1.861 RESID 33 (E): CB 27.678 27.678 31.489 -3.811 RESID 33 (E): H 8.723 8.723 8.706 0.017 RESID 34 (L): N 125.739 125.739 125.787 -0.048 RESID 34 (L): HA 4.650 4.650 4.660 -0.010 RESID 34 (L): CA 51.344 51.344 53.975 -2.631 RESID 34 (L): CB 39.813 39.813 43.792 -3.979 RESID 34 (L): H 8.488 8.488 8.476 0.012 RESID 35 (E): N 117.915 117.915 121.437 -3.522 RESID 35 (E): HA 4.289 4.289 4.614 -0.325 RESID 35 (E): CA 54.432 54.432 56.633 -2.201 RESID 35 (E): CB 27.756 27.756 30.208 -2.452 RESID 35 (E): H 8.174 8.174 8.536 -0.362 RESID 36 (D): N 116.640 116.640 123.331 -6.691 RESID 36 (D): HA 4.363 4.363 4.745 -0.382 RESID 36 (D): CA 52.392 52.392 54.980 -2.588 RESID 36 (D): CB 37.268 37.268 41.058 -3.790 RESID 36 (D): H 8.755 8.755 8.609 0.146 RESID 37 (G): N 104.775 104.775 107.187 -2.412 RESID 37 (G): CA 43.066 43.066 45.283 -2.217 RESID 37 (G): H 8.235 8.235 8.367 -0.132 RESID 38 (W): N 119.789 119.789 120.764 -0.975 RESID 38 (W): HA 4.952 4.952 5.165 -0.213 RESID 38 (W): CA 54.689 54.689 56.601 -1.912 RESID 38 (W): CB 28.348 28.348 31.012 -2.663 RESID 38 (W): H 7.331 7.331 7.758 -0.427 RESID 39 (M): N 118.460 118.460 117.794 0.666 RESID 39 (M): HA 4.941 4.941 4.948 -0.007 RESID 39 (M): CA 52.194 52.194 54.918 -2.724 RESID 39 (M): CB 35.101 35.101 37.522 -2.421 RESID 39 (M): H 9.330 9.330 9.380 -0.050 RESID 40 (W): N 123.201 123.201 124.754 -1.553 RESID 40 (W): HA 5.068 5.068 5.178 -0.110 RESID 40 (W): CA 54.321 54.321 58.045 -3.724 RESID 40 (W): CB 27.857 27.857 32.015 -4.158 RESID 40 (W): H 8.777 8.777 8.612 0.165 RESID 41 (V): N 120.754 120.754 118.763 1.991 RESID 41 (V): HA 5.447 5.447 5.486 -0.039 RESID 41 (V): CA 56.711 56.711 59.032 -2.321 RESID 41 (V): CB 34.428 34.428 34.219 0.209 RESID 41 (V): H 8.755 8.755 7.820 0.935 RESID 42 (T): N 112.967 112.967 113.431 -0.464 RESID 42 (T): HA 4.999 4.999 4.889 0.110 RESID 42 (T): CA 59.763 59.763 61.493 -1.730 RESID 42 (T): CB 68.696 68.696 72.355 -3.659 RESID 42 (T): H 8.142 8.142 8.024 0.118 RESID 43 (N): N 124.680 124.680 120.842 3.838 RESID 43 (N): HA 4.409 4.409 5.346 -0.937 RESID 43 (N): CA 50.340 50.340 51.469 -1.129 RESID 43 (N): CB 36.786 36.786 39.667 -2.881 RESID 43 (N): H 8.848 8.848 8.866 -0.018 RESID 44 (L): N 126.753 126.753 126.933 -0.180 RESID 44 (L): HA 4.049 4.049 4.291 -0.242 RESID 44 (L): CA 54.255 54.255 56.957 -2.702 RESID 44 (L): CB 38.647 38.647 41.271 -2.624 RESID 44 (L): H 8.841 8.841 8.356 0.485 RESID 45 (R): N 119.154 119.154 120.548 -1.394 RESID 45 (R): HA 4.155 4.155 4.158 -0.003 RESID 45 (R): CA 56.319 56.319 58.822 -2.503 RESID 45 (R): CB 27.552 27.552 31.000 -3.448 RESID 45 (R): H 8.452 8.452 8.485 -0.033 RESID 46 (T): N 105.128 105.128 106.199 -1.071 RESID 46 (T): HA 4.180 4.180 4.516 -0.336 RESID 46 (T): CA 58.368 58.368 61.825 -3.458 RESID 46 (T): CB 67.991 67.991 70.601 -2.610 RESID 46 (T): H 6.842 6.842 7.626 -0.784 RESID 47 (D): N 120.147 120.147 119.490 0.657 RESID 47 (D): HA 4.273 4.273 4.376 -0.103 RESID 47 (D): CA 53.593 53.593 55.672 -2.079 RESID 47 (D): CB 37.748 37.748 40.322 -2.574 RESID 47 (D): H 8.650 8.650 8.490 0.160 RESID 48 (E): N 117.574 117.574 118.245 -0.671 RESID 48 (E): HA 4.294 4.294 4.196 0.098 RESID 48 (E): CA 53.743 53.743 57.808 -4.065 RESID 48 (E): CB 29.503 29.503 30.786 -1.283 RESID 48 (E): H 7.454 7.454 7.882 -0.428 RESID 49 (Q): N 119.154 119.154 121.182 -2.028 RESID 49 (Q): HA 5.649 5.649 4.401 1.248 RESID 49 (Q): CA 50.614 50.614 54.723 -4.109 RESID 49 (Q): CB 29.447 29.447 33.712 -4.265 RESID 49 (Q): H 8.314 8.314 8.503 -0.189 RESID 50 (G): N 108.506 108.506 105.870 2.636 RESID 50 (G): CA 42.255 42.255 44.047 -1.792 RESID 50 (G): H 7.795 7.795 7.206 0.589 RESID 51 (L): N 119.484 119.484 120.702 -1.218 RESID 51 (L): HA 5.378 5.378 5.211 0.167 RESID 51 (L): CA 51.274 51.274 53.610 -2.336 RESID 51 (L): CB 43.574 43.574 44.687 -1.113 RESID 51 (L): H 7.748 7.748 7.961 -0.213 RESID 52 (I): N 114.127 114.127 116.813 -2.686 RESID 52 (I): HA 4.645 4.645 4.679 -0.034 RESID 52 (I): CA 57.340 57.340 59.419 -2.079 RESID 52 (I): CB 39.906 39.906 40.819 -0.914 RESID 52 (I): H 8.802 8.802 8.677 0.125 RESID 53 (V): N 120.370 120.370 117.819 2.551 RESID 53 (V): HA 4.018 4.018 4.426 -0.408 RESID 53 (V): CA 56.467 56.467 59.532 -3.065 RESID 53 (V): CB 30.327 30.327 32.277 -1.950 RESID 53 (V): H 7.495 7.495 7.916 -0.421 RESID 54 (E): N 122.759 122.759 123.733 -0.974 RESID 54 (E): HA 3.590 3.590 3.906 -0.316 RESID 54 (E): CA 55.564 55.564 59.332 -3.768 RESID 54 (E): CB 26.426 26.426 28.967 -2.541 RESID 54 (E): H 8.104 8.104 8.378 -0.274 RESID 55 (D): N 114.708 114.708 118.872 -4.164 RESID 55 (D): HA 4.204 4.204 4.404 -0.200 RESID 55 (D): CA 53.286 53.286 56.577 -3.291 RESID 55 (D): CB 38.115 38.115 40.742 -2.627 RESID 55 (D): H 7.394 7.394 8.314 -0.920 RESID 56 (L): N 116.100 116.100 117.037 -0.937 RESID 56 (L): HA 4.398 4.398 4.695 -0.297 RESID 56 (L): CA 51.899 51.899 54.298 -2.399 RESID 56 (L): CB 39.564 39.564 43.183 -3.619 RESID 56 (L): H 7.121 7.121 7.355 -0.234 RESID 57 (V): N 109.850 109.850 114.281 -4.431 RESID 57 (V): HA 5.381 5.381 4.850 0.531 RESID 57 (V): CA 55.560 55.560 58.814 -3.254 RESID 57 (V): CB 33.744 33.744 35.711 -1.967 RESID 57 (V): H 7.438 7.438 7.376 0.062 RESID 58 (E): N 116.558 116.558 119.676 -3.118 RESID 58 (E): HA 4.835 4.835 4.586 0.249 RESID 58 (E): CA 50.156 50.156 54.080 -3.924 RESID 58 (E): CB 30.354 30.354 31.753 -1.399 RESID 58 (E): H 8.886 8.886 8.814 0.072 RESID 59 (E): N 121.900 121.900 120.607 1.293 RESID 59 (E): HA 4.229 4.229 4.252 -0.023 RESID 59 (E): CA 54.417 54.417 55.760 -1.343 RESID 59 (E): CB 27.517 27.517 27.354 0.163 RESID 59 (E): H 8.659 8.659 8.802 -0.143 RESID 60 (V): N 122.505 122.505 122.218 0.287 RESID 60 (V): HA 4.087 4.087 3.962 0.125 RESID 60 (V): CA 59.466 59.466 63.095 -3.629 RESID 60 (V): CB 30.306 30.306 33.267 -2.961 RESID 60 (V): H 8.069 8.069 7.640 0.429 RESID 61 (G): N 112.799 112.799 109.907 2.892 RESID 61 (G): CA 42.709 42.709 45.413 -2.704 RESID 61 (G): H 8.383 8.383 8.338 0.046 N HA C CA CB H RESID 4 (R): 3.838 0.397 ----- -3.750 -3.030 -0.201 RESID 5 (V): -4.778 0.141 ----- -3.794 -2.415 -0.546 RESID 6 (R): -0.021 1.190 ----- -3.055 -1.752 0.543 RESID 7 (A): -1.369 0.287 ----- -2.560 -1.349 0.832 RESID 8 (I): 5.780 -0.281 ----- -1.744 -2.419 0.493 RESID 9 (L): 2.000 -0.326 ----- -2.841 -0.434 0.110 RESID 10 (P): ----- -0.438 ----- -3.367 -2.448 ----- RESID 11 (Y): -2.507 -0.580 ----- -1.449 -2.417 -0.655 RESID 12 (T): 5.289 -0.269 ----- -3.184 -2.534 -0.530 RESID 13 (K): -1.105 -0.233 ----- -3.039 -2.777 -0.127 RESID 14 (V): 3.404 -0.098 ----- -2.251 -2.048 -0.713 RESID 15 (P): ----- -0.359 ----- -2.733 -2.172 ----- RESID 16 (D): -3.949 -0.118 ----- -1.804 -4.065 0.052 RESID 17 (T): -4.401 0.048 ----- -2.276 -0.491 -0.255 RESID 18 (D): -2.583 0.129 ----- -2.383 -1.788 0.185 RESID 19 (E): 1.470 0.146 ----- -0.712 -3.808 0.192 RESID 20 (I): -5.966 0.328 ----- -4.043 -1.466 -1.421 RESID 21 (S): -3.635 0.421 ----- -3.358 -2.323 0.320 RESID 22 (F): -2.525 -0.303 ----- -3.107 -2.620 1.423 RESID 23 (L): 0.930 -0.274 ----- -2.887 -3.136 -0.325 RESID 24 (K): -1.108 -0.703 ----- -1.963 -2.154 -0.562 RESID 25 (G): 1.399 ----- ----- -2.389 ----- 0.016 RESID 26 (D): -0.322 -0.361 ----- -0.903 -3.872 0.233 RESID 27 (M): 4.331 0.821 ----- -4.018 -4.143 -0.040 RESID 28 (F): 0.057 0.004 ----- -2.985 -4.229 0.240 RESID 29 (I): 1.113 -0.227 ----- -3.009 -2.365 -0.176 RESID 30 (V): -0.694 0.009 ----- -4.479 -1.655 -0.160 RESID 31 (H): 0.410 -0.227 ----- -1.740 -5.368 0.171 RESID 32 (N): -5.304 -0.007 ----- -2.290 -2.097 -0.317 RESID 33 (E): 2.041 -0.278 ----- -1.861 -3.811 0.017 RESID 34 (L): -0.048 -0.010 ----- -2.631 -3.979 0.012 RESID 35 (E): -3.522 -0.325 ----- -2.201 -2.452 -0.362 RESID 36 (D): -6.691 -0.382 ----- -2.588 -3.790 0.146 RESID 37 (G): -2.412 ----- ----- -2.217 ----- -0.132 RESID 38 (W): -0.975 -0.213 ----- -1.912 -2.663 -0.427 RESID 39 (M): 0.666 -0.007 ----- -2.724 -2.421 -0.050 RESID 40 (W): -1.553 -0.110 ----- -3.724 -4.158 0.165 RESID 41 (V): 1.991 -0.039 ----- -2.321 0.209 0.935 RESID 42 (T): -0.464 0.110 ----- -1.730 -3.659 0.118 RESID 43 (N): 3.838 -0.937 ----- -1.129 -2.881 -0.018 RESID 44 (L): -0.180 -0.242 ----- -2.702 -2.624 0.485 RESID 45 (R): -1.394 -0.003 ----- -2.503 -3.448 -0.033 RESID 46 (T): -1.071 -0.336 ----- -3.458 -2.610 -0.784 RESID 47 (D): 0.657 -0.103 ----- -2.079 -2.574 0.160 RESID 48 (E): -0.671 0.098 ----- -4.065 -1.283 -0.428 RESID 49 (Q): -2.028 1.248 ----- -4.109 -4.265 -0.189 RESID 50 (G): 2.636 ----- ----- -1.792 ----- 0.589 RESID 51 (L): -1.218 0.167 ----- -2.336 -1.113 -0.213 RESID 52 (I): -2.686 -0.034 ----- -2.079 -0.914 0.125 RESID 53 (V): 2.551 -0.408 ----- -3.065 -1.950 -0.421 RESID 54 (E): -0.974 -0.316 ----- -3.768 -2.541 -0.274 RESID 55 (D): -4.164 -0.200 ----- -3.291 -2.627 -0.920 RESID 56 (L): -0.937 -0.297 ----- -2.399 -3.619 -0.234 RESID 57 (V): -4.431 0.531 ----- -3.254 -1.967 0.062 RESID 58 (E): -3.118 0.249 ----- -3.924 -1.399 0.072 RESID 59 (E): 1.293 -0.023 ----- -1.343 0.163 -0.143 RESID 60 (V): 0.287 0.125 ----- -3.629 -2.961 0.429 RESID 61 (G): 2.892 ----- ----- -2.704 ----- 0.046 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 57 Average Difference: 0.513 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 55 Average Difference: 0.052 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.795 ppm Count: 59 Average Difference: 2.655 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 2.772 ppm Count: 55 Average Difference: 2.527 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 57 Average Difference: 0.043 +/- 0.460 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (R): N 123.172 123.172 119.828 3.344 RESID 3 (R): HA 4.298 4.298 4.678 -0.380 RESID 3 (R): CA 54.177 54.177 55.512 -1.335 RESID 3 (R): CB 29.313 29.313 32.520 -3.207 RESID 3 (R): H 8.600 8.600 8.153 0.447 RESID 4 (R): N 122.811 122.811 124.232 -1.421 RESID 4 (R): HA 5.445 5.445 4.804 0.641 RESID 4 (R): CA 51.948 51.948 54.872 -2.924 RESID 4 (R): CB 30.814 30.814 35.267 -4.454 RESID 4 (R): H 8.458 8.458 8.419 0.039 RESID 5 (V): N 112.133 112.133 113.312 -1.179 RESID 5 (V): HA 5.084 5.084 5.263 -0.179 RESID 5 (V): CA 55.894 55.894 59.097 -3.203 RESID 5 (V): CB 33.614 33.614 36.462 -2.848 RESID 5 (V): H 8.173 8.173 8.254 -0.081 RESID 6 (R): N 120.981 120.981 121.232 -0.251 RESID 6 (R): HA 5.615 5.615 4.991 0.624 RESID 6 (R): CA 50.883 50.883 54.630 -3.747 RESID 6 (R): CB 32.664 32.664 34.946 -2.282 RESID 6 (R): H 9.102 9.102 8.642 0.460 RESID 7 (A): N 127.309 127.309 130.242 -2.933 RESID 7 (A): HA 4.825 4.825 4.849 -0.024 RESID 7 (A): CA 50.010 50.010 51.937 -1.927 RESID 7 (A): CB 18.560 18.560 19.931 -1.371 RESID 7 (A): H 9.300 9.300 9.160 0.140 RESID 8 (I): N 119.944 119.944 119.713 0.231 RESID 8 (I): HA 4.293 4.293 4.323 -0.030 RESID 8 (I): CA 59.073 59.073 61.082 -2.009 RESID 8 (I): CB 36.125 36.125 37.737 -1.612 RESID 8 (I): H 9.095 9.095 8.368 0.727 RESID 9 (L): N 123.267 123.267 119.086 4.181 RESID 9 (L): HA 4.549 4.549 4.880 -0.332 RESID 9 (L): CA 49.936 49.936 52.536 -2.600 RESID 9 (L): CB 44.882 44.882 45.522 -0.640 RESID 9 (L): H 7.738 7.738 7.401 0.337 RESID 10 (P): HA 4.534 4.534 4.984 -0.450 RESID 10 (P): CA 59.146 59.146 62.539 -3.393 RESID 10 (P): CB 30.365 30.365 32.643 -2.278 RESID 11 (Y): N 117.178 117.178 120.605 -3.427 RESID 11 (Y): HA 4.070 4.070 4.803 -0.733 RESID 11 (Y): CA 56.303 56.303 57.568 -1.265 RESID 11 (Y): CB 39.864 39.864 42.594 -2.731 RESID 11 (Y): H 7.754 7.754 9.003 -1.249 RESID 12 (T): N 125.004 125.004 115.679 9.325 RESID 12 (T): HA 4.224 4.224 4.555 -0.331 RESID 12 (T): CA 57.833 57.833 59.648 -1.815 RESID 12 (T): CB 66.962 66.962 70.122 -3.160 RESID 12 (T): H 7.149 7.149 7.417 -0.268 RESID 13 (K): N 123.175 123.175 123.723 -0.548 RESID 13 (K): HA 4.148 4.148 4.540 -0.392 RESID 13 (K): CA 52.749 52.749 55.088 -2.339 RESID 13 (K): CB 30.350 30.350 33.621 -3.271 RESID 13 (K): H 8.121 8.121 8.164 -0.043 RESID 14 (V): N 126.091 126.091 121.306 4.785 RESID 14 (V): HA 4.048 4.048 4.173 -0.125 RESID 14 (V): CA 58.059 58.059 59.787 -1.728 RESID 14 (V): CB 29.394 29.394 32.242 -2.848 RESID 14 (V): H 8.061 8.061 8.592 -0.531 RESID 15 (P): HA 4.120 4.120 4.514 -0.394 RESID 15 (P): CA 61.050 61.050 63.360 -2.310 RESID 15 (P): CB 29.695 29.695 32.042 -2.347 RESID 16 (D): N 115.188 115.188 119.705 -4.517 RESID 16 (D): HA 4.287 4.287 4.353 -0.066 RESID 16 (D): CA 53.189 53.189 54.883 -1.694 RESID 16 (D): CB 36.311 36.311 40.210 -3.899 RESID 16 (D): H 8.808 8.808 8.705 0.103 RESID 17 (T): N 106.185 106.185 109.199 -3.014 RESID 17 (T): HA 4.704 4.704 4.547 0.157 RESID 17 (T): CA 58.069 58.069 59.990 -1.921 RESID 17 (T): CB 70.764 70.764 71.064 -0.300 RESID 17 (T): H 7.264 7.264 7.524 -0.260 RESID 18 (D): N 117.426 117.426 120.053 -2.627 RESID 18 (D): HA 4.963 4.963 4.636 0.327 RESID 18 (D): CA 51.920 51.920 54.397 -2.477 RESID 18 (D): CB 38.059 38.059 40.897 -2.838 RESID 18 (D): H 8.855 8.855 8.565 0.290 RESID 19 (E): N 119.666 119.666 118.753 0.913 RESID 19 (E): HA 4.694 4.694 3.980 0.714 RESID 19 (E): CA 54.515 54.515 57.181 -2.666 RESID 19 (E): CB 29.535 29.535 30.843 -1.308 RESID 19 (E): H 7.603 7.603 7.404 0.199 RESID 20 (I): N 109.127 109.127 114.100 -4.973 RESID 20 (I): HA 4.853 4.853 4.287 0.566 RESID 20 (I): CA 56.257 56.257 59.224 -2.967 RESID 20 (I): CB 38.401 38.401 40.584 -2.183 RESID 20 (I): H 6.909 6.909 7.662 -0.753 RESID 21 (S): N 117.834 117.834 120.368 -2.534 RESID 21 (S): HA 4.796 4.796 4.587 0.209 RESID 21 (S): CA 54.907 54.907 57.264 -2.357 RESID 21 (S): CB 61.426 61.426 63.605 -2.179 RESID 21 (S): H 8.738 8.738 7.886 0.852 RESID 22 (F): N 116.177 116.177 122.557 -6.380 RESID 22 (F): HA 4.665 4.665 4.796 -0.131 RESID 22 (F): CA 53.807 53.807 57.123 -3.317 RESID 22 (F): CB 38.324 38.324 42.195 -3.871 RESID 22 (F): H 8.860 8.860 8.021 0.839 RESID 23 (L): N 121.283 121.283 120.866 0.417 RESID 23 (L): HA 4.611 4.611 4.713 -0.102 RESID 23 (L): CA 49.953 49.953 54.121 -4.168 RESID 23 (L): CB 41.634 41.634 43.321 -1.687 RESID 23 (L): H 8.681 8.681 8.951 -0.270 RESID 24 (K): N 119.660 119.660 119.865 -0.205 RESID 24 (K): HA 3.322 3.322 3.849 -0.527 RESID 24 (K): CA 56.428 56.428 57.966 -1.538 RESID 24 (K): CB 29.987 29.987 32.689 -2.702 RESID 24 (K): H 8.076 8.076 8.204 -0.128 RESID 25 (G): N 115.402 115.402 113.407 1.995 RESID 25 (G): CA 42.313 42.313 45.160 -2.847 RESID 25 (G): H 8.569 8.569 8.896 -0.327 RESID 26 (D): N 122.287 122.287 120.663 1.624 RESID 26 (D): HA 4.307 4.307 4.535 -0.228 RESID 26 (D): CA 53.273 53.273 53.905 -0.632 RESID 26 (D): CB 37.932 37.932 41.971 -4.039 RESID 26 (D): H 7.847 7.847 7.642 0.205 RESID 27 (M): N 119.570 119.570 118.372 1.198 RESID 27 (M): HA 5.070 5.070 4.659 0.411 RESID 27 (M): CA 50.485 50.485 54.613 -4.128 RESID 27 (M): CB 32.786 32.786 36.488 -3.702 RESID 27 (M): H 8.117 8.117 8.120 -0.003 RESID 28 (F): N 116.911 116.911 119.115 -2.204 RESID 28 (F): HA 5.659 5.659 5.823 -0.164 RESID 28 (F): CA 52.237 52.237 55.552 -3.315 RESID 28 (F): CB 39.127 39.127 43.501 -4.373 RESID 28 (F): H 8.909 8.909 8.921 -0.012 RESID 29 (I): N 118.126 118.126 115.881 2.245 RESID 29 (I): HA 4.554 4.554 4.760 -0.206 RESID 29 (I): CA 56.548 56.548 59.554 -3.006 RESID 29 (I): CB 37.618 37.618 41.261 -3.643 RESID 29 (I): H 8.060 8.060 8.230 -0.170 RESID 30 (V): N 125.411 125.411 124.741 0.670 RESID 30 (V): HA 3.864 3.864 4.018 -0.154 RESID 30 (V): CA 59.874 59.874 63.321 -3.447 RESID 30 (V): CB 29.863 29.863 31.119 -1.256 RESID 30 (V): H 8.331 8.331 8.575 -0.244 RESID 31 (H): N 127.208 127.208 127.543 -0.335 RESID 31 (H): HA 4.698 4.698 4.890 -0.192 RESID 31 (H): CA 54.672 54.672 56.833 -2.161 RESID 31 (H): CB 28.040 28.040 32.185 -4.146 RESID 31 (H): H 9.289 9.289 8.882 0.407 RESID 32 (N): N 112.446 112.446 117.229 -4.783 RESID 32 (N): HA 4.950 4.950 4.898 0.052 RESID 32 (N): CA 50.672 50.672 52.887 -2.215 RESID 32 (N): CB 39.290 39.290 41.462 -2.172 RESID 32 (N): H 7.866 7.866 7.858 0.008 RESID 33 (E): N 123.553 123.553 118.541 5.012 RESID 33 (E): HA 4.405 4.405 4.696 -0.291 RESID 33 (E): CA 54.104 54.104 55.971 -1.867 RESID 33 (E): CB 27.678 27.678 31.406 -3.728 RESID 33 (E): H 8.723 8.723 8.595 0.128 RESID 34 (L): N 125.739 125.739 125.552 0.187 RESID 34 (L): HA 4.650 4.650 4.657 -0.007 RESID 34 (L): CA 51.344 51.344 54.010 -2.666 RESID 34 (L): CB 39.813 39.813 43.666 -3.853 RESID 34 (L): H 8.488 8.488 8.569 -0.081 RESID 35 (E): N 117.915 117.915 120.866 -2.951 RESID 35 (E): HA 4.289 4.289 4.597 -0.308 RESID 35 (E): CA 54.432 54.432 56.605 -2.173 RESID 35 (E): CB 27.756 27.756 29.951 -2.195 RESID 35 (E): H 8.174 8.174 8.653 -0.479 RESID 36 (D): N 116.640 116.640 121.672 -5.032 RESID 36 (D): HA 4.363 4.363 4.712 -0.349 RESID 36 (D): CA 52.392 52.392 54.932 -2.540 RESID 36 (D): CB 37.268 37.268 40.841 -3.573 RESID 36 (D): H 8.755 8.755 8.267 0.488 RESID 37 (G): N 104.775 104.775 106.487 -1.712 RESID 37 (G): CA 43.066 43.066 45.362 -2.296 RESID 37 (G): H 8.235 8.235 8.512 -0.277 RESID 38 (W): N 119.789 119.789 119.229 0.560 RESID 38 (W): HA 4.952 4.952 5.146 -0.194 RESID 38 (W): CA 54.689 54.689 55.345 -0.656 RESID 38 (W): CB 28.348 28.348 33.071 -4.723 RESID 38 (W): H 7.331 7.331 7.586 -0.255 RESID 39 (M): N 118.460 118.460 118.071 0.389 RESID 39 (M): HA 4.941 4.941 4.944 -0.003 RESID 39 (M): CA 52.194 52.194 54.810 -2.616 RESID 39 (M): CB 35.101 35.101 37.379 -2.278 RESID 39 (M): H 9.330 9.330 9.144 0.186 RESID 40 (W): N 123.201 123.201 126.384 -3.183 RESID 40 (W): HA 5.068 5.068 5.118 -0.050 RESID 40 (W): CA 54.321 54.321 57.560 -3.239 RESID 40 (W): CB 27.857 27.857 30.657 -2.800 RESID 40 (W): H 8.777 8.777 8.801 -0.024 RESID 41 (V): N 120.754 120.754 118.520 2.234 RESID 41 (V): HA 5.447 5.447 5.526 -0.079 RESID 41 (V): CA 56.711 56.711 59.306 -2.595 RESID 41 (V): CB 34.428 34.428 35.405 -0.977 RESID 41 (V): H 8.755 8.755 8.693 0.062 RESID 42 (T): N 112.967 112.967 115.154 -2.187 RESID 42 (T): HA 4.999 4.999 4.895 0.104 RESID 42 (T): CA 59.763 59.763 62.030 -2.267 RESID 42 (T): CB 68.696 68.696 70.867 -2.171 RESID 42 (T): H 8.142 8.142 8.392 -0.250 RESID 43 (N): N 124.680 124.680 123.316 1.364 RESID 43 (N): HA 4.409 4.409 5.098 -0.689 RESID 43 (N): CA 50.340 50.340 51.747 -1.407 RESID 43 (N): CB 36.786 36.786 39.222 -2.436 RESID 43 (N): H 8.848 8.848 8.801 0.047 RESID 44 (L): N 126.753 126.753 125.916 0.837 RESID 44 (L): HA 4.049 4.049 4.309 -0.260 RESID 44 (L): CA 54.255 54.255 56.300 -2.045 RESID 44 (L): CB 38.647 38.647 40.941 -2.293 RESID 44 (L): H 8.841 8.841 7.950 0.891 RESID 45 (R): N 119.154 119.154 118.830 0.324 RESID 45 (R): HA 4.155 4.155 4.137 0.018 RESID 45 (R): CA 56.319 56.319 58.358 -2.039 RESID 45 (R): CB 27.552 27.552 30.538 -2.986 RESID 45 (R): H 8.452 8.452 8.046 0.406 RESID 46 (T): N 105.128 105.128 111.389 -6.261 RESID 46 (T): HA 4.180 4.180 4.405 -0.225 RESID 46 (T): CA 58.368 58.368 62.465 -4.097 RESID 46 (T): CB 67.991 67.991 69.420 -1.429 RESID 46 (T): H 6.842 6.842 7.594 -0.752 RESID 47 (D): N 120.147 120.147 121.014 -0.867 RESID 47 (D): HA 4.273 4.273 4.255 0.018 RESID 47 (D): CA 53.593 53.593 55.585 -1.992 RESID 47 (D): CB 37.748 37.748 40.512 -2.764 RESID 47 (D): H 8.650 8.650 8.013 0.637 RESID 48 (E): N 117.574 117.574 119.004 -1.430 RESID 48 (E): HA 4.294 4.294 4.259 0.035 RESID 48 (E): CA 53.743 53.743 57.251 -3.508 RESID 48 (E): CB 29.503 29.503 29.448 0.055 RESID 48 (E): H 7.454 7.454 7.959 -0.505 RESID 49 (Q): N 119.154 119.154 124.312 -5.158 RESID 49 (Q): HA 5.649 5.649 4.830 0.819 RESID 49 (Q): CA 50.614 50.614 56.084 -5.470 RESID 49 (Q): CB 29.447 29.447 30.115 -0.668 RESID 49 (Q): H 8.314 8.314 8.090 0.224 RESID 50 (G): N 108.506 108.506 105.957 2.549 RESID 50 (G): CA 42.255 42.255 44.031 -1.776 RESID 50 (G): H 7.795 7.795 8.036 -0.241 RESID 51 (L): N 119.484 119.484 121.360 -1.876 RESID 51 (L): HA 5.378 5.378 4.823 0.555 RESID 51 (L): CA 51.274 51.274 54.893 -3.619 RESID 51 (L): CB 43.574 43.574 42.811 0.763 RESID 51 (L): H 7.748 7.748 7.566 0.182 RESID 52 (I): N 114.127 114.127 116.863 -2.736 RESID 52 (I): HA 4.645 4.645 4.721 -0.076 RESID 52 (I): CA 57.340 57.340 59.249 -1.909 RESID 52 (I): CB 39.906 39.906 41.280 -1.374 RESID 52 (I): H 8.802 8.802 8.991 -0.189 RESID 53 (V): N 120.370 120.370 122.289 -1.919 RESID 53 (V): HA 4.018 4.018 3.709 0.309 RESID 53 (V): CA 56.467 56.467 60.087 -3.620 RESID 53 (V): CB 30.327 30.327 32.896 -2.569 RESID 53 (V): H 7.495 7.495 8.144 -0.649 RESID 54 (E): N 122.759 122.759 126.754 -3.995 RESID 54 (E): HA 3.590 3.590 3.995 -0.405 RESID 54 (E): CA 55.564 55.564 58.443 -2.879 RESID 54 (E): CB 26.426 26.426 29.222 -2.796 RESID 54 (E): H 8.104 8.104 8.130 -0.026 RESID 55 (D): N 114.708 114.708 119.701 -4.993 RESID 55 (D): HA 4.204 4.204 4.368 -0.164 RESID 55 (D): CA 53.286 53.286 56.296 -3.010 RESID 55 (D): CB 38.115 38.115 40.765 -2.650 RESID 55 (D): H 7.394 7.394 8.345 -0.951 RESID 56 (L): N 116.100 116.100 118.233 -2.133 RESID 56 (L): HA 4.398 4.398 4.665 -0.267 RESID 56 (L): CA 51.899 51.899 54.171 -2.272 RESID 56 (L): CB 39.564 39.564 43.544 -3.980 RESID 56 (L): H 7.121 7.121 7.377 -0.256 RESID 57 (V): N 109.850 109.850 115.963 -6.113 RESID 57 (V): HA 5.381 5.381 5.064 0.317 RESID 57 (V): CA 55.560 55.560 58.487 -2.927 RESID 57 (V): CB 33.744 33.744 34.487 -0.744 RESID 57 (V): H 7.438 7.438 7.350 0.088 RESID 58 (E): N 116.558 116.558 122.178 -5.620 RESID 58 (E): HA 4.835 4.835 4.650 0.185 RESID 58 (E): CA 50.156 50.156 54.593 -4.437 RESID 58 (E): CB 30.354 30.354 31.603 -1.249 RESID 58 (E): H 8.886 8.886 8.965 -0.079 RESID 59 (E): N 121.900 121.900 122.567 -0.667 RESID 59 (E): HA 4.229 4.229 4.234 -0.005 RESID 59 (E): CA 54.417 54.417 57.143 -2.726 RESID 59 (E): CB 27.517 27.517 30.122 -2.605 RESID 59 (E): H 8.659 8.659 8.618 0.041 RESID 60 (V): N 122.505 122.505 123.785 -1.280 RESID 60 (V): HA 4.087 4.087 4.407 -0.320 RESID 60 (V): CA 59.466 59.466 60.764 -1.298 RESID 60 (V): CB 30.306 30.306 34.850 -4.544 RESID 60 (V): H 8.069 8.069 8.134 -0.065 RESID 61 (G): N 112.799 112.799 110.229 2.570 RESID 61 (G): CA 42.709 42.709 44.591 -1.882 RESID 61 (G): H 8.383 8.383 8.611 -0.228 N HA C CA CB H RESID 4 (R): -1.421 0.641 ----- -2.924 -4.454 0.039 RESID 5 (V): -1.179 -0.179 ----- -3.203 -2.848 -0.081 RESID 6 (R): -0.251 0.624 ----- -3.747 -2.282 0.460 RESID 7 (A): -2.933 -0.024 ----- -1.927 -1.371 0.140 RESID 8 (I): 0.231 -0.030 ----- -2.009 -1.612 0.727 RESID 9 (L): 4.181 -0.332 ----- -2.600 -0.640 0.337 RESID 10 (P): ----- -0.450 ----- -3.393 -2.278 ----- RESID 11 (Y): -3.427 -0.733 ----- -1.265 -2.731 -1.249 RESID 12 (T): 9.325 -0.331 ----- -1.815 -3.160 -0.268 RESID 13 (K): -0.548 -0.392 ----- -2.339 -3.271 -0.043 RESID 14 (V): 4.785 -0.125 ----- -1.728 -2.848 -0.531 RESID 15 (P): ----- -0.394 ----- -2.310 -2.347 ----- RESID 16 (D): -4.517 -0.066 ----- -1.694 -3.899 0.103 RESID 17 (T): -3.014 0.157 ----- -1.921 -0.300 -0.260 RESID 18 (D): -2.627 0.327 ----- -2.477 -2.838 0.290 RESID 19 (E): 0.913 0.714 ----- -2.666 -1.308 0.199 RESID 20 (I): -4.973 0.566 ----- -2.967 -2.183 -0.753 RESID 21 (S): -2.534 0.209 ----- -2.357 -2.179 0.852 RESID 22 (F): -6.380 -0.131 ----- -3.317 -3.871 0.839 RESID 23 (L): 0.417 -0.102 ----- -4.168 -1.687 -0.270 RESID 24 (K): -0.205 -0.527 ----- -1.538 -2.702 -0.128 RESID 25 (G): 1.995 ----- ----- -2.847 ----- -0.327 RESID 26 (D): 1.624 -0.228 ----- -0.632 -4.039 0.205 RESID 27 (M): 1.198 0.411 ----- -4.128 -3.702 -0.003 RESID 28 (F): -2.204 -0.164 ----- -3.315 -4.373 -0.012 RESID 29 (I): 2.245 -0.206 ----- -3.006 -3.643 -0.170 RESID 30 (V): 0.670 -0.154 ----- -3.447 -1.256 -0.244 RESID 31 (H): -0.335 -0.192 ----- -2.161 -4.146 0.407 RESID 32 (N): -4.783 0.052 ----- -2.215 -2.172 0.008 RESID 33 (E): 5.012 -0.291 ----- -1.867 -3.728 0.128 RESID 34 (L): 0.187 -0.007 ----- -2.666 -3.853 -0.081 RESID 35 (E): -2.951 -0.308 ----- -2.173 -2.195 -0.479 RESID 36 (D): -5.032 -0.349 ----- -2.540 -3.573 0.488 RESID 37 (G): -1.712 ----- ----- -2.296 ----- -0.277 RESID 38 (W): 0.560 -0.194 ----- -0.656 -4.723 -0.255 RESID 39 (M): 0.389 -0.003 ----- -2.616 -2.278 0.186 RESID 40 (W): -3.183 -0.050 ----- -3.239 -2.800 -0.024 RESID 41 (V): 2.234 -0.079 ----- -2.595 -0.977 0.062 RESID 42 (T): -2.187 0.104 ----- -2.267 -2.171 -0.250 RESID 43 (N): 1.364 -0.689 ----- -1.407 -2.436 0.047 RESID 44 (L): 0.837 -0.260 ----- -2.045 -2.293 0.891 RESID 45 (R): 0.324 0.018 ----- -2.039 -2.986 0.406 RESID 46 (T): -6.261 -0.225 ----- -4.097 -1.429 -0.752 RESID 47 (D): -0.867 0.018 ----- -1.992 -2.764 0.637 RESID 48 (E): -1.430 0.035 ----- -3.508 0.055 -0.505 RESID 49 (Q): -5.158 0.819 ----- -5.470 -0.668 0.224 RESID 50 (G): 2.549 ----- ----- -1.776 ----- -0.241 RESID 51 (L): -1.876 0.555 ----- -3.619 0.763 0.182 RESID 52 (I): -2.736 -0.076 ----- -1.909 -1.374 -0.189 RESID 53 (V): -1.919 0.309 ----- -3.620 -2.569 -0.649 RESID 54 (E): -3.995 -0.405 ----- -2.879 -2.796 -0.026 RESID 55 (D): -4.993 -0.164 ----- -3.010 -2.650 -0.951 RESID 56 (L): -2.133 -0.267 ----- -2.272 -3.980 -0.256 RESID 57 (V): -6.113 0.317 ----- -2.927 -0.744 0.088 RESID 58 (E): -5.620 0.185 ----- -4.437 -1.249 -0.079 RESID 59 (E): -0.667 -0.005 ----- -2.726 -2.605 0.041 RESID 60 (V): -1.280 -0.320 ----- -1.298 -4.544 -0.065 RESID 61 (G): 2.570 ----- ----- -1.882 ----- -0.228 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 57 Average Difference: 0.956 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 55 Average Difference: 0.050 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.724 ppm Count: 59 Average Difference: 2.564 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 2.789 ppm Count: 55 Average Difference: 2.508 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 57 Average Difference: 0.021 +/- 0.427 ppm