For BMRB entry 19546: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.435 -1.071 RESID 2 (L): HA 4.547 4.547 4.822 -0.275 RESID 2 (L): CA 54.353 54.353 54.403 -0.050 RESID 2 (L): CB 42.514 42.514 42.822 -0.308 RESID 2 (L): H 8.494 8.494 8.381 0.113 RESID 3 (I): N 130.774 130.774 123.320 7.454 RESID 3 (I): HA 5.071 5.071 4.426 0.645 RESID 3 (I): CA 60.083 60.083 61.097 -1.014 RESID 3 (I): CB 37.710 37.710 39.614 -1.904 RESID 3 (I): H 10.676 10.676 8.264 2.412 RESID 4 (L): N 122.204 122.204 127.506 -5.302 RESID 4 (L): HA 4.535 4.535 4.861 -0.326 RESID 4 (L): CA 52.555 52.555 53.979 -1.424 RESID 4 (L): CB 47.177 47.177 44.322 2.855 RESID 4 (L): H 8.587 8.587 8.379 0.208 RESID 5 (T): N 119.940 119.940 116.326 3.614 RESID 5 (T): HA 5.476 5.476 4.797 0.679 RESID 5 (T): CA 61.923 61.923 61.666 0.257 RESID 5 (T): CB 68.963 68.963 71.553 -2.591 RESID 5 (T): H 9.161 9.161 8.184 0.977 RESID 6 (R): N 126.862 126.862 123.901 2.961 RESID 6 (R): HA 5.023 5.023 4.559 0.464 RESID 6 (R): CA 55.325 55.325 55.080 0.245 RESID 6 (R): CB 38.076 38.076 33.529 4.547 RESID 6 (R): H 9.619 9.619 8.521 1.098 RESID 7 (K): N 123.703 123.703 120.663 3.040 RESID 7 (K): HA 5.069 5.069 4.671 0.398 RESID 7 (K): CA 54.427 54.427 54.992 -0.566 RESID 7 (K): CB 34.217 34.217 35.748 -1.531 RESID 7 (K): H 9.450 9.450 8.535 0.915 RESID 8 (V): N 118.617 118.617 121.157 -2.540 RESID 8 (V): HA 3.315 3.315 3.648 -0.333 RESID 8 (V): CA 66.050 66.050 64.196 1.854 RESID 8 (V): CB 31.491 31.491 30.781 0.710 RESID 8 (V): H 7.741 7.741 8.502 -0.761 RESID 9 (G): N 116.069 116.069 115.106 0.963 RESID 9 (G): CA 44.524 44.524 44.690 -0.166 RESID 9 (G): H 9.269 9.269 8.942 0.327 RESID 10 (E): N 119.364 119.364 119.401 -0.037 RESID 10 (E): HA 4.891 4.891 4.796 0.095 RESID 10 (E): CA 55.788 55.788 54.265 1.523 RESID 10 (E): CB 32.873 32.873 33.260 -0.387 RESID 10 (E): H 8.426 8.426 7.973 0.453 RESID 11 (S): N 112.510 112.510 113.480 -0.970 RESID 11 (S): HA 5.882 5.882 5.343 0.539 RESID 11 (S): CA 57.997 57.997 57.067 0.930 RESID 11 (S): CB 66.884 66.884 66.069 0.815 RESID 11 (S): H 8.672 8.672 8.358 0.314 RESID 12 (I): N 124.592 124.592 119.482 5.110 RESID 12 (I): HA 4.365 4.365 4.562 -0.197 RESID 12 (I): CA 59.814 59.814 59.052 0.762 RESID 12 (I): CB 42.616 42.616 42.267 0.349 RESID 12 (I): H 9.265 9.265 8.851 0.414 RESID 13 (N): N 126.127 126.127 121.417 4.710 RESID 13 (N): HA 4.947 4.947 5.252 -0.305 RESID 13 (N): CA 53.571 53.571 52.149 1.422 RESID 13 (N): CB 41.491 41.491 41.687 -0.196 RESID 13 (N): H 9.318 9.318 8.381 0.937 RESID 14 (I): N 123.984 123.984 122.714 1.270 RESID 14 (I): HA 4.475 4.475 4.451 0.024 RESID 14 (I): CA 60.582 60.582 60.757 -0.175 RESID 14 (I): CB 38.573 38.573 41.767 -3.193 RESID 14 (I): H 8.392 8.392 8.653 -0.261 RESID 15 (G): N 115.533 115.533 112.463 3.070 RESID 15 (G): CA 45.893 45.893 46.474 -0.581 RESID 15 (G): H 9.148 9.148 8.581 0.567 RESID 16 (D): N 121.039 121.039 121.914 -0.875 RESID 16 (D): HA 4.969 4.969 4.726 0.243 RESID 16 (D): CA 55.256 55.256 54.380 0.876 RESID 16 (D): CB 42.342 42.342 41.666 0.676 RESID 16 (D): H 8.809 8.809 8.292 0.517 RESID 17 (D): N 115.538 115.538 119.208 -3.670 RESID 17 (D): HA 4.749 4.749 4.792 -0.043 RESID 17 (D): CA 54.134 54.134 54.125 0.009 RESID 17 (D): CB 42.578 42.578 43.562 -0.984 RESID 17 (D): H 8.140 8.140 7.941 0.199 RESID 18 (I): N 118.702 118.702 119.880 -1.178 RESID 18 (I): HA 5.239 5.239 4.716 0.523 RESID 18 (I): CA 60.037 60.037 60.486 -0.449 RESID 18 (I): CB 39.755 39.755 41.912 -2.157 RESID 18 (I): H 7.183 7.183 7.662 -0.479 RESID 19 (T): N 122.806 122.806 122.233 0.573 RESID 19 (T): HA 5.110 5.110 4.999 0.111 RESID 19 (T): CA 60.845 60.845 61.732 -0.887 RESID 19 (T): CB 71.703 71.703 72.027 -0.324 RESID 19 (T): H 8.993 8.993 8.232 0.761 RESID 20 (I): N 123.302 123.302 122.507 0.795 RESID 20 (I): HA 4.891 4.891 4.831 0.060 RESID 20 (I): CA 58.946 58.946 59.249 -0.303 RESID 20 (I): CB 40.382 40.382 41.828 -1.446 RESID 20 (I): H 8.918 8.918 9.123 -0.205 RESID 21 (T): N 123.751 123.751 118.949 4.802 RESID 21 (T): HA 4.837 4.837 4.980 -0.143 RESID 21 (T): CA 61.523 61.523 61.437 0.086 RESID 21 (T): CB 71.939 71.939 72.287 -0.348 RESID 21 (T): H 9.398 9.398 8.649 0.749 RESID 22 (I): N 125.736 125.736 125.869 -0.133 RESID 22 (I): HA 4.119 4.119 4.505 -0.386 RESID 22 (I): CA 59.111 59.111 58.660 0.451 RESID 22 (I): CB 33.929 33.929 38.526 -4.597 RESID 22 (I): H 8.053 8.053 8.424 -0.371 RESID 23 (L): N 129.499 129.499 129.135 0.364 RESID 23 (L): HA 4.529 4.529 4.446 0.083 RESID 23 (L): CA 55.574 55.574 55.801 -0.227 RESID 23 (L): CB 41.923 41.923 42.027 -0.104 RESID 23 (L): H 8.890 8.890 8.427 0.463 RESID 24 (G): N 104.858 104.858 104.171 0.687 RESID 24 (G): CA 46.001 46.001 45.191 0.810 RESID 24 (G): H 7.565 7.565 7.652 -0.087 RESID 25 (V): N 120.794 120.794 115.764 5.030 RESID 25 (V): HA 4.670 4.670 4.705 -0.035 RESID 25 (V): CA 61.459 61.459 59.224 2.236 RESID 25 (V): CB 35.692 35.692 35.656 0.036 RESID 25 (V): H 8.477 8.477 8.242 0.235 RESID 26 (S): N 122.022 122.022 117.852 4.170 RESID 26 (S): HA 4.691 4.691 4.722 -0.031 RESID 26 (S): CA 56.322 56.322 58.089 -1.767 RESID 26 (S): CB 63.731 63.731 63.594 0.136 RESID 26 (S): H 8.619 8.619 8.659 -0.040 RESID 27 (G): N 118.775 118.775 112.408 6.367 RESID 27 (G): CA 47.626 47.626 45.937 1.689 RESID 27 (G): H 8.969 8.969 8.122 0.847 RESID 28 (Q): N 124.390 124.390 125.104 -0.714 RESID 28 (Q): HA 4.324 4.324 4.269 0.055 RESID 28 (Q): CA 54.980 54.980 56.791 -1.812 RESID 28 (Q): CB 29.553 29.553 28.904 0.649 RESID 28 (Q): H 8.761 8.761 8.615 0.146 RESID 29 (Q): N 116.885 116.885 118.152 -1.267 RESID 29 (Q): HA 4.651 4.651 4.569 0.082 RESID 29 (Q): CA 55.364 55.364 55.018 0.346 RESID 29 (Q): CB 31.289 31.289 31.630 -0.341 RESID 29 (Q): H 8.307 8.307 7.498 0.809 RESID 30 (V): N 123.399 123.399 119.461 3.938 RESID 30 (V): HA 4.602 4.602 4.241 0.361 RESID 30 (V): CA 60.710 60.710 61.206 -0.496 RESID 30 (V): CB 34.560 34.560 34.956 -0.396 RESID 30 (V): H 9.103 9.103 8.317 0.786 RESID 31 (R): N 128.722 128.722 126.443 2.279 RESID 31 (R): HA 4.659 4.659 4.799 -0.140 RESID 31 (R): CA 55.755 55.755 54.330 1.425 RESID 31 (R): CB 31.871 31.871 31.391 0.480 RESID 31 (R): H 8.750 8.750 8.439 0.311 RESID 32 (I): N 127.760 127.760 119.379 8.381 RESID 32 (I): HA 4.652 4.652 5.055 -0.403 RESID 32 (I): CA 59.738 59.738 58.883 0.855 RESID 32 (I): CB 41.082 41.082 42.189 -1.107 RESID 32 (I): H 9.069 9.069 8.504 0.565 RESID 33 (G): N 112.098 112.098 109.490 2.608 RESID 33 (G): CA 44.565 44.565 43.800 0.765 RESID 33 (G): H 9.075 9.075 8.638 0.437 RESID 34 (I): N 124.988 124.988 118.880 6.108 RESID 34 (I): HA 4.863 4.863 4.561 0.302 RESID 34 (I): CA 61.053 61.053 60.835 0.218 RESID 34 (I): CB 41.339 41.339 42.108 -0.769 RESID 34 (I): H 9.654 9.654 8.195 1.459 RESID 35 (N): N 129.566 129.566 124.867 4.699 RESID 35 (N): HA 5.102 5.102 4.899 0.203 RESID 35 (N): CA 52.166 52.166 52.337 -0.171 RESID 35 (N): CB 40.191 40.191 39.486 0.706 RESID 35 (N): H 9.013 9.013 9.049 -0.036 RESID 36 (A): N 125.469 125.469 125.431 0.038 RESID 36 (A): HA 5.066 5.066 5.372 -0.306 RESID 36 (A): CA 49.445 49.445 48.811 0.634 RESID 36 (A): CB 19.884 19.884 20.434 -0.550 RESID 36 (A): H 8.205 8.205 7.908 0.297 RESID 37 (P): HA 4.415 4.415 4.673 -0.258 RESID 37 (P): CA 62.961 62.961 62.328 0.633 RESID 37 (P): CB 32.374 32.374 33.531 -1.157 RESID 38 (K): N 121.088 121.088 120.252 0.836 RESID 38 (K): HA 3.794 3.794 4.138 -0.344 RESID 38 (K): CA 58.747 58.747 57.946 0.801 RESID 38 (K): CB 31.857 31.857 32.252 -0.395 RESID 38 (K): H 8.581 8.581 8.626 -0.045 RESID 39 (D): N 113.879 113.879 117.530 -3.651 RESID 39 (D): HA 4.364 4.364 4.567 -0.203 RESID 39 (D): CA 54.027 54.027 55.456 -1.429 RESID 39 (D): CB 39.749 39.749 41.133 -1.384 RESID 39 (D): H 8.164 8.164 8.059 0.105 RESID 40 (V): N 122.755 122.755 116.046 6.709 RESID 40 (V): HA 3.975 3.975 4.411 -0.436 RESID 40 (V): CA 61.937 61.937 60.015 1.922 RESID 40 (V): CB 31.941 31.941 34.436 -2.495 RESID 40 (V): H 8.053 8.053 7.477 0.576 RESID 41 (A): N 133.718 133.718 127.710 6.008 RESID 41 (A): HA 4.445 4.445 4.394 0.051 RESID 41 (A): CA 52.269 52.269 52.549 -0.280 RESID 41 (A): CB 19.053 19.053 19.196 -0.143 RESID 41 (A): H 8.927 8.927 8.223 0.704 RESID 42 (V): N 125.374 125.374 124.388 0.986 RESID 42 (V): HA 4.384 4.384 4.416 -0.032 RESID 42 (V): CA 60.485 60.485 63.250 -2.765 RESID 42 (V): CB 33.636 33.636 33.754 -0.118 RESID 42 (V): H 7.899 7.899 8.625 -0.726 RESID 43 (H): N 118.709 118.709 125.077 -6.368 RESID 43 (H): HA 5.505 5.505 5.060 0.445 RESID 43 (H): CA 53.758 53.758 55.144 -1.386 RESID 43 (H): CB 37.671 37.671 32.052 5.619 RESID 43 (H): H 8.580 8.580 8.204 0.376 RESID 44 (R): N 121.721 121.721 121.134 0.587 RESID 44 (R): HA 3.923 3.923 4.388 -0.465 RESID 44 (R): CA 58.392 58.392 56.086 2.306 RESID 44 (R): H 8.396 8.396 8.670 -0.274 RESID 45 (E): N 126.002 126.002 121.803 4.199 RESID 45 (E): HA 4.384 4.384 4.063 0.321 RESID 45 (E): CA 59.792 59.792 59.029 0.763 RESID 45 (E): CB 29.945 29.945 29.167 0.778 RESID 45 (E): H 7.892 7.892 8.986 -1.094 RESID 46 (E): N 118.201 118.201 117.737 0.464 RESID 46 (E): HA 4.212 4.212 4.207 0.005 RESID 46 (E): CA 58.717 58.717 58.029 0.688 RESID 46 (E): CB 27.031 27.031 29.479 -2.448 RESID 46 (E): H 10.804 10.804 8.552 2.252 RESID 47 (I): N 122.295 122.295 116.429 5.866 RESID 47 (I): HA 3.526 3.526 4.136 -0.610 RESID 47 (I): CA 60.756 60.756 62.065 -1.309 RESID 47 (I): CB 34.770 34.770 40.484 -5.715 RESID 47 (I): H 7.177 7.177 7.455 -0.278 RESID 48 (Y): N 122.359 122.359 122.047 0.312 RESID 48 (Y): HA 3.542 3.542 3.836 -0.294 RESID 48 (Y): CA 62.507 62.507 63.047 -0.540 RESID 48 (Y): CB 39.069 39.069 38.786 0.283 RESID 48 (Y): H 7.949 7.949 8.685 -0.736 RESID 49 (Q): N 115.099 115.099 115.248 -0.149 RESID 49 (Q): HA 3.821 3.821 4.060 -0.239 RESID 49 (Q): CA 58.633 58.633 57.707 0.926 RESID 49 (Q): CB 28.038 28.038 28.790 -0.751 RESID 49 (Q): H 8.597 8.597 8.108 0.489 RESID 50 (R): N 120.635 120.635 117.574 3.061 RESID 50 (R): HA 3.938 3.938 4.232 -0.294 RESID 50 (R): CA 59.616 59.616 57.713 1.903 RESID 50 (R): CB 30.462 30.462 30.620 -0.158 RESID 50 (R): H 7.134 7.134 7.450 -0.316 RESID 51 (I): N 120.637 120.637 121.869 -1.232 RESID 51 (I): HA 3.521 3.521 3.698 -0.177 RESID 51 (I): CA 65.010 65.010 64.550 0.460 RESID 51 (I): CB 37.878 37.878 38.010 -0.132 RESID 51 (I): H 7.694 7.694 7.661 0.033 RESID 52 (Q): N 118.700 118.700 116.412 2.288 RESID 52 (Q): HA 3.768 3.768 3.989 -0.221 RESID 52 (Q): CA 57.616 57.616 56.040 1.576 RESID 52 (Q): CB 28.095 28.095 27.353 0.742 RESID 52 (Q): H 7.910 7.910 7.609 0.301 RESID 53 (A): N 120.010 120.010 120.813 -0.803 RESID 53 (A): HA 4.185 4.185 4.186 -0.001 RESID 53 (A): CA 53.071 53.071 52.825 0.246 RESID 53 (A): CB 18.546 18.546 19.348 -0.801 RESID 53 (A): H 7.554 7.554 7.053 0.501 RESID 54 (G): N 105.898 105.898 104.586 1.312 RESID 54 (G): CA 45.605 45.605 44.838 0.767 RESID 54 (G): H 7.692 7.692 7.771 -0.079 RESID 55 (L): N 120.793 120.793 117.647 3.146 RESID 55 (L): HA 4.352 4.352 5.111 -0.759 RESID 55 (L): CA 54.964 54.964 53.545 1.419 RESID 55 (L): CB 42.006 42.006 42.765 -0.759 RESID 55 (L): H 7.669 7.669 7.745 -0.076 RESID 56 (T): N 114.129 114.129 109.740 4.389 RESID 56 (T): HA 4.278 4.278 4.450 -0.172 RESID 56 (T): CA 61.492 61.492 60.212 1.280 RESID 56 (T): CB 69.957 69.957 70.832 -0.875 RESID 56 (T): H 7.928 7.928 7.871 0.057 RESID 57 (A): N 127.280 127.280 123.599 3.681 RESID 57 (A): HA 4.178 4.178 4.323 -0.145 RESID 57 (A): CA 50.568 50.568 51.580 -1.012 RESID 57 (A): CB 17.738 17.738 18.384 -0.646 RESID 57 (A): H 8.110 8.110 8.210 -0.100 RESID 58 (P): HA 4.279 4.279 4.312 -0.033 RESID 58 (P): CA 63.266 63.266 63.404 -0.138 RESID 58 (P): CB 31.983 31.983 32.044 -0.061 N HA C CA CB H RESID 3 (I): 7.454 0.645 ----- -1.014 -1.904 2.412 RESID 4 (L): -5.302 -0.326 ----- -1.424 2.855 0.208 RESID 5 (T): 3.614 0.679 ----- 0.257 -2.591 0.977 RESID 6 (R): 2.961 0.464 ----- 0.245 4.547 1.098 RESID 7 (K): 3.040 0.398 ----- -0.566 -1.531 0.915 RESID 8 (V): -2.540 -0.333 ----- 1.854 0.710 -0.761 RESID 9 (G): 0.963 ----- ----- -0.166 ----- 0.327 RESID 10 (E): -0.037 0.095 ----- 1.523 -0.387 0.453 RESID 11 (S): -0.970 0.539 ----- 0.930 0.815 0.314 RESID 12 (I): 5.110 -0.197 ----- 0.762 0.349 0.414 RESID 13 (N): 4.710 -0.305 ----- 1.422 -0.196 0.937 RESID 14 (I): 1.270 0.024 ----- -0.175 -3.193 -0.261 RESID 15 (G): 3.070 ----- ----- -0.581 ----- 0.567 RESID 16 (D): -0.875 0.243 ----- 0.876 0.676 0.517 RESID 17 (D): -3.670 -0.043 ----- 0.009 -0.984 0.199 RESID 18 (I): -1.178 0.523 ----- -0.449 -2.157 -0.479 RESID 19 (T): 0.573 0.111 ----- -0.887 -0.324 0.761 RESID 20 (I): 0.795 0.060 ----- -0.303 -1.446 -0.205 RESID 21 (T): 4.802 -0.143 ----- 0.086 -0.348 0.749 RESID 22 (I): -0.133 -0.386 ----- 0.451 -4.597 -0.371 RESID 23 (L): 0.364 0.083 ----- -0.227 -0.104 0.463 RESID 24 (G): 0.687 ----- ----- 0.810 ----- -0.087 RESID 25 (V): 5.030 -0.035 ----- 2.236 0.036 0.235 RESID 26 (S): 4.170 -0.031 ----- -1.767 0.136 -0.040 RESID 27 (G): 6.367 ----- ----- 1.689 ----- 0.847 RESID 28 (Q): -0.714 0.055 ----- -1.812 0.649 0.146 RESID 29 (Q): -1.267 0.082 ----- 0.346 -0.341 0.809 RESID 30 (V): 3.938 0.361 ----- -0.496 -0.396 0.786 RESID 31 (R): 2.279 -0.140 ----- 1.425 0.480 0.311 RESID 32 (I): 8.381 -0.403 ----- 0.855 -1.107 0.565 RESID 33 (G): 2.608 ----- ----- 0.765 ----- 0.437 RESID 34 (I): 6.108 0.302 ----- 0.218 -0.769 1.459 RESID 35 (N): 4.699 0.203 ----- -0.171 0.706 -0.036 RESID 36 (A): 0.038 -0.306 ----- 0.634 -0.550 0.297 RESID 37 (P): ----- -0.258 ----- 0.633 -1.157 ----- RESID 38 (K): 0.836 -0.344 ----- 0.801 -0.395 -0.045 RESID 39 (D): -3.651 -0.203 ----- -1.429 -1.384 0.105 RESID 40 (V): 6.709 -0.436 ----- 1.922 -2.495 0.576 RESID 41 (A): 6.008 0.051 ----- -0.280 -0.143 0.704 RESID 42 (V): 0.986 -0.032 ----- -2.765 -0.118 -0.726 RESID 43 (H): -6.368 0.445 ----- -1.386 5.619 0.376 RESID 44 (R): 0.587 -0.465 ----- 2.306 ----- -0.274 RESID 45 (E): 4.199 0.321 ----- 0.763 0.778 -1.094 RESID 46 (E): 0.464 0.005 ----- 0.688 -2.448 2.252 RESID 47 (I): 5.866 -0.610 ----- -1.309 -5.715 -0.278 RESID 48 (Y): 0.312 -0.294 ----- -0.540 0.283 -0.736 RESID 49 (Q): -0.149 -0.239 ----- 0.926 -0.751 0.489 RESID 50 (R): 3.061 -0.294 ----- 1.903 -0.158 -0.316 RESID 51 (I): -1.232 -0.177 ----- 0.460 -0.132 0.033 RESID 52 (Q): 2.288 -0.221 ----- 1.576 0.742 0.301 RESID 53 (A): -0.803 -0.001 ----- 0.246 -0.801 0.501 RESID 54 (G): 1.312 ----- ----- 0.767 ----- -0.079 RESID 55 (L): 3.146 -0.759 ----- 1.419 -0.759 -0.076 RESID 56 (T): 4.389 -0.172 ----- 1.280 -0.875 0.057 RESID 57 (A): 3.681 -0.145 ----- -1.012 -0.646 -0.100 RESID 58 (P): ----- -0.033 ----- -0.138 -0.061 ----- DATA CS_STAT_INFO N RMS: 3.610 ppm Count: 55 Average Difference: -1.762 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.014 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 57 Average Difference: -0.248 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 50 Average Difference: 0.438 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 55 Average Difference: -0.304 +/- 0.643 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.864 -1.500 RESID 2 (L): HA 4.547 4.547 4.744 -0.197 RESID 2 (L): CA 54.353 54.353 54.414 -0.061 RESID 2 (L): CB 42.514 42.514 42.661 -0.147 RESID 2 (L): H 8.494 8.494 8.364 0.130 RESID 3 (I): N 130.774 130.774 123.405 7.369 RESID 3 (I): HA 5.071 5.071 4.460 0.611 RESID 3 (I): CA 60.083 60.083 61.016 -0.933 RESID 3 (I): CB 37.710 37.710 39.758 -2.048 RESID 3 (I): H 10.676 10.676 8.345 2.331 RESID 4 (L): N 122.204 122.204 125.908 -3.704 RESID 4 (L): HA 4.535 4.535 4.674 -0.139 RESID 4 (L): CA 52.555 52.555 53.762 -1.207 RESID 4 (L): CB 47.177 47.177 45.043 2.134 RESID 4 (L): H 8.587 8.587 8.219 0.368 RESID 5 (T): N 119.940 119.940 116.531 3.409 RESID 5 (T): HA 5.476 5.476 4.681 0.795 RESID 5 (T): CA 61.923 61.923 61.556 0.367 RESID 5 (T): CB 68.963 68.963 69.817 -0.854 RESID 5 (T): H 9.161 9.161 8.268 0.893 RESID 6 (R): N 126.862 126.862 122.293 4.569 RESID 6 (R): HA 5.023 5.023 4.977 0.046 RESID 6 (R): CA 55.325 55.325 54.662 0.663 RESID 6 (R): CB 38.076 38.076 33.609 4.467 RESID 6 (R): H 9.619 9.619 8.420 1.199 RESID 7 (K): N 123.703 123.703 120.119 3.584 RESID 7 (K): HA 5.069 5.069 4.575 0.494 RESID 7 (K): CA 54.427 54.427 55.042 -0.615 RESID 7 (K): CB 34.217 34.217 35.438 -1.222 RESID 7 (K): H 9.450 9.450 8.437 1.013 RESID 8 (V): N 118.617 118.617 120.953 -2.336 RESID 8 (V): HA 3.315 3.315 3.732 -0.417 RESID 8 (V): CA 66.050 66.050 63.651 2.399 RESID 8 (V): CB 31.491 31.491 30.676 0.815 RESID 8 (V): H 7.741 7.741 8.494 -0.753 RESID 9 (G): N 116.069 116.069 115.424 0.645 RESID 9 (G): CA 44.524 44.524 44.788 -0.264 RESID 9 (G): H 9.269 9.269 8.898 0.371 RESID 10 (E): N 119.364 119.364 119.459 -0.095 RESID 10 (E): HA 4.891 4.891 4.797 0.094 RESID 10 (E): CA 55.788 55.788 54.231 1.557 RESID 10 (E): CB 32.873 32.873 33.215 -0.342 RESID 10 (E): H 8.426 8.426 7.981 0.445 RESID 11 (S): N 112.510 112.510 113.380 -0.870 RESID 11 (S): HA 5.882 5.882 5.380 0.502 RESID 11 (S): CA 57.997 57.997 57.158 0.839 RESID 11 (S): CB 66.884 66.884 66.092 0.792 RESID 11 (S): H 8.672 8.672 8.367 0.305 RESID 12 (I): N 124.592 124.592 119.796 4.796 RESID 12 (I): HA 4.365 4.365 4.514 -0.149 RESID 12 (I): CA 59.814 59.814 59.333 0.481 RESID 12 (I): CB 42.616 42.616 42.371 0.245 RESID 12 (I): H 9.265 9.265 8.897 0.368 RESID 13 (N): N 126.127 126.127 120.143 5.984 RESID 13 (N): HA 4.947 4.947 5.242 -0.295 RESID 13 (N): CA 53.571 53.571 52.664 0.906 RESID 13 (N): CB 41.491 41.491 41.924 -0.433 RESID 13 (N): H 9.318 9.318 8.488 0.830 RESID 14 (I): N 123.984 123.984 121.130 2.854 RESID 14 (I): HA 4.475 4.475 4.481 -0.006 RESID 14 (I): CA 60.582 60.582 60.611 -0.029 RESID 14 (I): CB 38.573 38.573 41.752 -3.179 RESID 14 (I): H 8.392 8.392 8.600 -0.208 RESID 15 (G): N 115.533 115.533 112.684 2.849 RESID 15 (G): CA 45.893 45.893 46.109 -0.216 RESID 15 (G): H 9.148 9.148 8.630 0.518 RESID 16 (D): N 121.039 121.039 122.712 -1.673 RESID 16 (D): HA 4.969 4.969 4.726 0.243 RESID 16 (D): CA 55.256 55.256 54.258 0.998 RESID 16 (D): CB 42.342 42.342 41.533 0.809 RESID 16 (D): H 8.809 8.809 8.374 0.435 RESID 17 (D): N 115.538 115.538 119.960 -4.422 RESID 17 (D): HA 4.749 4.749 4.873 -0.124 RESID 17 (D): CA 54.134 54.134 54.195 -0.061 RESID 17 (D): CB 42.578 42.578 43.547 -0.969 RESID 17 (D): H 8.140 8.140 8.083 0.057 RESID 18 (I): N 118.702 118.702 119.769 -1.067 RESID 18 (I): HA 5.239 5.239 4.848 0.391 RESID 18 (I): CA 60.037 60.037 60.443 -0.406 RESID 18 (I): CB 39.755 39.755 41.910 -2.155 RESID 18 (I): H 7.183 7.183 7.682 -0.499 RESID 19 (T): N 122.806 122.806 122.560 0.246 RESID 19 (T): HA 5.110 5.110 4.994 0.116 RESID 19 (T): CA 60.845 60.845 61.571 -0.726 RESID 19 (T): CB 71.703 71.703 71.957 -0.254 RESID 19 (T): H 8.993 8.993 8.335 0.658 RESID 20 (I): N 123.302 123.302 122.935 0.367 RESID 20 (I): HA 4.891 4.891 4.947 -0.056 RESID 20 (I): CA 58.946 58.946 58.842 0.104 RESID 20 (I): CB 40.382 40.382 41.574 -1.192 RESID 20 (I): H 8.918 8.918 9.140 -0.222 RESID 21 (T): N 123.751 123.751 119.085 4.666 RESID 21 (T): HA 4.837 4.837 5.002 -0.165 RESID 21 (T): CA 61.523 61.523 61.740 -0.217 RESID 21 (T): CB 71.939 71.939 72.349 -0.410 RESID 21 (T): H 9.398 9.398 8.788 0.610 RESID 22 (I): N 125.736 125.736 125.424 0.312 RESID 22 (I): HA 4.119 4.119 4.527 -0.408 RESID 22 (I): CA 59.111 59.111 58.704 0.407 RESID 22 (I): CB 33.929 33.929 38.757 -4.828 RESID 22 (I): H 8.053 8.053 8.581 -0.528 RESID 23 (L): N 129.499 129.499 129.474 0.025 RESID 23 (L): HA 4.529 4.529 4.513 0.016 RESID 23 (L): CA 55.574 55.574 55.609 -0.035 RESID 23 (L): CB 41.923 41.923 42.139 -0.216 RESID 23 (L): H 8.890 8.890 8.404 0.486 RESID 24 (G): N 104.858 104.858 103.599 1.259 RESID 24 (G): CA 46.001 46.001 45.290 0.711 RESID 24 (G): H 7.565 7.565 7.717 -0.152 RESID 25 (V): N 120.794 120.794 118.719 2.075 RESID 25 (V): HA 4.670 4.670 4.579 0.091 RESID 25 (V): CA 61.459 61.459 59.352 2.107 RESID 25 (V): CB 35.692 35.692 35.362 0.330 RESID 25 (V): H 8.477 8.477 8.284 0.193 RESID 26 (S): N 122.022 122.022 121.832 0.190 RESID 26 (S): HA 4.691 4.691 4.724 -0.033 RESID 26 (S): CA 56.322 56.322 57.856 -1.534 RESID 26 (S): CB 63.731 63.731 63.627 0.104 RESID 26 (S): H 8.619 8.619 8.672 -0.053 RESID 27 (G): N 118.775 118.775 112.504 6.271 RESID 27 (G): CA 47.626 47.626 46.275 1.351 RESID 27 (G): H 8.969 8.969 8.284 0.685 RESID 28 (Q): N 124.390 124.390 125.171 -0.781 RESID 28 (Q): HA 4.324 4.324 4.237 0.087 RESID 28 (Q): CA 54.980 54.980 56.852 -1.872 RESID 28 (Q): CB 29.553 29.553 29.132 0.421 RESID 28 (Q): H 8.761 8.761 8.705 0.056 RESID 29 (Q): N 116.885 116.885 117.898 -1.013 RESID 29 (Q): HA 4.651 4.651 4.598 0.053 RESID 29 (Q): CA 55.364 55.364 54.779 0.585 RESID 29 (Q): CB 31.289 31.289 32.045 -0.757 RESID 29 (Q): H 8.307 8.307 7.654 0.653 RESID 30 (V): N 123.399 123.399 118.319 5.080 RESID 30 (V): HA 4.602 4.602 4.329 0.273 RESID 30 (V): CA 60.710 60.710 61.339 -0.629 RESID 30 (V): CB 34.560 34.560 35.541 -0.981 RESID 30 (V): H 9.103 9.103 8.265 0.838 RESID 31 (R): N 128.722 128.722 125.124 3.598 RESID 31 (R): HA 4.659 4.659 4.834 -0.175 RESID 31 (R): CA 55.755 55.755 55.061 0.694 RESID 31 (R): CB 31.871 31.871 33.111 -1.240 RESID 31 (R): H 8.750 8.750 8.696 0.054 RESID 32 (I): N 127.760 127.760 119.297 8.463 RESID 32 (I): HA 4.652 4.652 4.998 -0.346 RESID 32 (I): CA 59.738 59.738 58.731 1.007 RESID 32 (I): CB 41.082 41.082 42.075 -0.993 RESID 32 (I): H 9.069 9.069 8.453 0.616 RESID 33 (G): N 112.098 112.098 109.705 2.393 RESID 33 (G): CA 44.565 44.565 43.483 1.082 RESID 33 (G): H 9.075 9.075 8.721 0.354 RESID 34 (I): N 124.988 124.988 120.144 4.844 RESID 34 (I): HA 4.863 4.863 4.377 0.486 RESID 34 (I): CA 61.053 61.053 60.843 0.210 RESID 34 (I): CB 41.339 41.339 41.686 -0.347 RESID 34 (I): H 9.654 9.654 8.268 1.386 RESID 35 (N): N 129.566 129.566 125.838 3.728 RESID 35 (N): HA 5.102 5.102 4.971 0.131 RESID 35 (N): CA 52.166 52.166 52.527 -0.361 RESID 35 (N): CB 40.191 40.191 38.911 1.280 RESID 35 (N): H 9.013 9.013 9.076 -0.063 RESID 36 (A): N 125.469 125.469 124.345 1.124 RESID 36 (A): HA 5.066 5.066 5.220 -0.154 RESID 36 (A): CA 49.445 49.445 48.929 0.516 RESID 36 (A): CB 19.884 19.884 20.586 -0.702 RESID 36 (A): H 8.205 8.205 7.676 0.529 RESID 37 (P): HA 4.415 4.415 4.564 -0.149 RESID 37 (P): CA 62.961 62.961 62.334 0.627 RESID 37 (P): CB 32.374 32.374 32.783 -0.409 RESID 38 (K): N 121.088 121.088 120.261 0.827 RESID 38 (K): HA 3.794 3.794 4.142 -0.348 RESID 38 (K): CA 58.747 58.747 57.828 0.919 RESID 38 (K): CB 31.857 31.857 32.097 -0.240 RESID 38 (K): H 8.581 8.581 8.564 0.017 RESID 39 (D): N 113.879 113.879 117.379 -3.500 RESID 39 (D): HA 4.364 4.364 4.546 -0.182 RESID 39 (D): CA 54.027 54.027 55.535 -1.508 RESID 39 (D): CB 39.749 39.749 41.096 -1.347 RESID 39 (D): H 8.164 8.164 8.064 0.100 RESID 40 (V): N 122.755 122.755 115.713 7.042 RESID 40 (V): HA 3.975 3.975 4.409 -0.434 RESID 40 (V): CA 61.937 61.937 60.017 1.920 RESID 40 (V): CB 31.941 31.941 34.544 -2.603 RESID 40 (V): H 8.053 8.053 7.484 0.569 RESID 41 (A): N 133.718 133.718 127.669 6.049 RESID 41 (A): HA 4.445 4.445 4.469 -0.024 RESID 41 (A): CA 52.269 52.269 52.621 -0.352 RESID 41 (A): CB 19.053 19.053 19.554 -0.501 RESID 41 (A): H 8.927 8.927 8.322 0.605 RESID 42 (V): N 125.374 125.374 122.003 3.371 RESID 42 (V): HA 4.384 4.384 4.239 0.145 RESID 42 (V): CA 60.485 60.485 62.420 -1.935 RESID 42 (V): CB 33.636 33.636 33.501 0.135 RESID 42 (V): H 7.899 7.899 7.928 -0.029 RESID 43 (H): N 118.709 118.709 124.911 -6.202 RESID 43 (H): HA 5.505 5.505 4.982 0.523 RESID 43 (H): CA 53.758 53.758 55.010 -1.252 RESID 43 (H): CB 37.671 37.671 33.042 4.629 RESID 43 (H): H 8.580 8.580 8.197 0.383 RESID 44 (R): N 121.721 121.721 121.025 0.696 RESID 44 (R): HA 3.923 3.923 4.402 -0.479 RESID 44 (R): CA 58.392 58.392 56.039 2.353 RESID 44 (R): H 8.396 8.396 8.655 -0.259 RESID 45 (E): N 126.002 126.002 121.370 4.632 RESID 45 (E): HA 4.384 4.384 4.064 0.320 RESID 45 (E): CA 59.792 59.792 59.072 0.721 RESID 45 (E): CB 29.945 29.945 29.127 0.818 RESID 45 (E): H 7.892 7.892 8.977 -1.085 RESID 46 (E): N 118.201 118.201 117.857 0.344 RESID 46 (E): HA 4.212 4.212 4.194 0.018 RESID 46 (E): CA 58.717 58.717 58.142 0.576 RESID 46 (E): CB 27.031 27.031 29.473 -2.442 RESID 46 (E): H 10.804 10.804 8.582 2.222 RESID 47 (I): N 122.295 122.295 116.335 5.960 RESID 47 (I): HA 3.526 3.526 4.124 -0.598 RESID 47 (I): CA 60.756 60.756 62.168 -1.412 RESID 47 (I): CB 34.770 34.770 40.456 -5.686 RESID 47 (I): H 7.177 7.177 7.546 -0.369 RESID 48 (Y): N 122.359 122.359 121.983 0.376 RESID 48 (Y): HA 3.542 3.542 3.899 -0.357 RESID 48 (Y): CA 62.507 62.507 63.096 -0.589 RESID 48 (Y): CB 39.069 39.069 38.896 0.173 RESID 48 (Y): H 7.949 7.949 8.938 -0.989 RESID 49 (Q): N 115.099 115.099 115.094 0.005 RESID 49 (Q): HA 3.821 3.821 4.086 -0.265 RESID 49 (Q): CA 58.633 58.633 57.600 1.033 RESID 49 (Q): CB 28.038 28.038 28.809 -0.771 RESID 49 (Q): H 8.597 8.597 8.135 0.462 RESID 50 (R): N 120.635 120.635 117.646 2.989 RESID 50 (R): HA 3.938 3.938 4.228 -0.290 RESID 50 (R): CA 59.616 59.616 57.812 1.804 RESID 50 (R): CB 30.462 30.462 30.656 -0.194 RESID 50 (R): H 7.134 7.134 7.382 -0.248 RESID 51 (I): N 120.637 120.637 122.585 -1.948 RESID 51 (I): HA 3.521 3.521 3.637 -0.116 RESID 51 (I): CA 65.010 65.010 64.685 0.325 RESID 51 (I): CB 37.878 37.878 37.880 -0.002 RESID 51 (I): H 7.694 7.694 7.881 -0.187 RESID 52 (Q): N 118.700 118.700 115.920 2.780 RESID 52 (Q): HA 3.768 3.768 4.009 -0.241 RESID 52 (Q): CA 57.616 57.616 55.886 1.730 RESID 52 (Q): CB 28.095 28.095 27.204 0.891 RESID 52 (Q): H 7.910 7.910 7.607 0.303 RESID 53 (A): N 120.010 120.010 120.987 -0.977 RESID 53 (A): HA 4.185 4.185 4.196 -0.011 RESID 53 (A): CA 53.071 53.071 52.848 0.223 RESID 53 (A): CB 18.546 18.546 19.462 -0.916 RESID 53 (A): H 7.554 7.554 7.024 0.530 RESID 54 (G): N 105.898 105.898 104.598 1.300 RESID 54 (G): CA 45.605 45.605 44.810 0.795 RESID 54 (G): H 7.692 7.692 7.777 -0.085 RESID 55 (L): N 120.793 120.793 117.658 3.135 RESID 55 (L): HA 4.352 4.352 5.111 -0.759 RESID 55 (L): CA 54.964 54.964 53.580 1.385 RESID 55 (L): CB 42.006 42.006 42.772 -0.766 RESID 55 (L): H 7.669 7.669 7.690 -0.021 RESID 56 (T): N 114.129 114.129 109.936 4.193 RESID 56 (T): HA 4.278 4.278 4.449 -0.171 RESID 56 (T): CA 61.492 61.492 60.296 1.196 RESID 56 (T): CB 69.957 69.957 70.794 -0.837 RESID 56 (T): H 7.928 7.928 7.863 0.065 RESID 57 (A): N 127.280 127.280 123.384 3.896 RESID 57 (A): HA 4.178 4.178 4.362 -0.184 RESID 57 (A): CA 50.568 50.568 51.173 -0.605 RESID 57 (A): CB 17.738 17.738 18.585 -0.847 RESID 57 (A): H 8.110 8.110 8.280 -0.170 RESID 58 (P): HA 4.279 4.279 4.368 -0.089 RESID 58 (P): CA 63.266 63.266 63.563 -0.297 RESID 58 (P): CB 31.983 31.983 32.227 -0.244 N HA C CA CB H RESID 3 (I): 7.369 0.611 ----- -0.933 -2.048 2.331 RESID 4 (L): -3.704 -0.139 ----- -1.207 2.134 0.368 RESID 5 (T): 3.409 0.795 ----- 0.367 -0.854 0.893 RESID 6 (R): 4.569 0.046 ----- 0.663 4.467 1.199 RESID 7 (K): 3.584 0.494 ----- -0.615 -1.222 1.013 RESID 8 (V): -2.336 -0.417 ----- 2.399 0.815 -0.753 RESID 9 (G): 0.645 ----- ----- -0.264 ----- 0.371 RESID 10 (E): -0.095 0.094 ----- 1.557 -0.342 0.445 RESID 11 (S): -0.870 0.502 ----- 0.839 0.792 0.305 RESID 12 (I): 4.796 -0.149 ----- 0.481 0.245 0.368 RESID 13 (N): 5.984 -0.295 ----- 0.906 -0.433 0.830 RESID 14 (I): 2.854 -0.006 ----- -0.029 -3.179 -0.208 RESID 15 (G): 2.849 ----- ----- -0.216 ----- 0.518 RESID 16 (D): -1.673 0.243 ----- 0.998 0.809 0.435 RESID 17 (D): -4.422 -0.124 ----- -0.061 -0.969 0.057 RESID 18 (I): -1.067 0.391 ----- -0.406 -2.155 -0.499 RESID 19 (T): 0.246 0.116 ----- -0.726 -0.254 0.658 RESID 20 (I): 0.367 -0.056 ----- 0.104 -1.192 -0.222 RESID 21 (T): 4.666 -0.165 ----- -0.217 -0.410 0.610 RESID 22 (I): 0.312 -0.408 ----- 0.407 -4.828 -0.528 RESID 23 (L): 0.025 0.016 ----- -0.035 -0.216 0.486 RESID 24 (G): 1.259 ----- ----- 0.711 ----- -0.152 RESID 25 (V): 2.075 0.091 ----- 2.107 0.330 0.193 RESID 26 (S): 0.190 -0.033 ----- -1.534 0.104 -0.053 RESID 27 (G): 6.271 ----- ----- 1.351 ----- 0.685 RESID 28 (Q): -0.781 0.087 ----- -1.872 0.421 0.056 RESID 29 (Q): -1.013 0.053 ----- 0.585 -0.757 0.653 RESID 30 (V): 5.080 0.273 ----- -0.629 -0.981 0.838 RESID 31 (R): 3.598 -0.175 ----- 0.694 -1.240 0.054 RESID 32 (I): 8.463 -0.346 ----- 1.007 -0.993 0.616 RESID 33 (G): 2.393 ----- ----- 1.082 ----- 0.354 RESID 34 (I): 4.844 0.486 ----- 0.210 -0.347 1.386 RESID 35 (N): 3.728 0.131 ----- -0.361 1.280 -0.063 RESID 36 (A): 1.124 -0.154 ----- 0.516 -0.702 0.529 RESID 37 (P): ----- -0.149 ----- 0.627 -0.409 ----- RESID 38 (K): 0.827 -0.348 ----- 0.919 -0.240 0.017 RESID 39 (D): -3.500 -0.182 ----- -1.508 -1.347 0.100 RESID 40 (V): 7.042 -0.434 ----- 1.920 -2.603 0.569 RESID 41 (A): 6.049 -0.024 ----- -0.352 -0.501 0.605 RESID 42 (V): 3.371 0.145 ----- -1.935 0.135 -0.029 RESID 43 (H): -6.202 0.523 ----- -1.252 4.629 0.383 RESID 44 (R): 0.696 -0.479 ----- 2.353 ----- -0.259 RESID 45 (E): 4.632 0.320 ----- 0.721 0.818 -1.085 RESID 46 (E): 0.344 0.018 ----- 0.576 -2.442 2.222 RESID 47 (I): 5.960 -0.598 ----- -1.412 -5.686 -0.369 RESID 48 (Y): 0.376 -0.357 ----- -0.589 0.173 -0.989 RESID 49 (Q): 0.005 -0.265 ----- 1.033 -0.771 0.462 RESID 50 (R): 2.989 -0.290 ----- 1.804 -0.194 -0.248 RESID 51 (I): -1.948 -0.116 ----- 0.325 -0.002 -0.187 RESID 52 (Q): 2.780 -0.241 ----- 1.730 0.891 0.303 RESID 53 (A): -0.977 -0.011 ----- 0.223 -0.916 0.530 RESID 54 (G): 1.300 ----- ----- 0.795 ----- -0.085 RESID 55 (L): 3.135 -0.759 ----- 1.385 -0.766 -0.021 RESID 56 (T): 4.193 -0.171 ----- 1.196 -0.837 0.065 RESID 57 (A): 3.896 -0.184 ----- -0.605 -0.847 -0.170 RESID 58 (P): ----- -0.089 ----- -0.297 -0.244 ----- DATA CS_STAT_INFO N RMS: 3.610 ppm Count: 55 Average Difference: -1.786 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 63 Average Difference: -0.012 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 57 Average Difference: -0.271 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.757 ppm Count: 50 Average Difference: 0.461 +/- 1.713 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 55 Average Difference: -0.286 +/- 0.632 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.777 -1.413 RESID 2 (L): HA 4.547 4.547 4.707 -0.160 RESID 2 (L): CA 54.353 54.353 54.480 -0.127 RESID 2 (L): CB 42.514 42.514 42.640 -0.126 RESID 2 (L): H 8.494 8.494 8.390 0.104 RESID 3 (I): N 130.774 130.774 123.278 7.496 RESID 3 (I): HA 5.071 5.071 4.367 0.704 RESID 3 (I): CA 60.083 60.083 60.881 -0.798 RESID 3 (I): CB 37.710 37.710 39.858 -2.148 RESID 3 (I): H 10.676 10.676 8.342 2.334 RESID 4 (L): N 122.204 122.204 125.418 -3.214 RESID 4 (L): HA 4.535 4.535 4.708 -0.173 RESID 4 (L): CA 52.555 52.555 53.716 -1.161 RESID 4 (L): CB 47.177 47.177 44.896 2.281 RESID 4 (L): H 8.587 8.587 8.265 0.322 RESID 5 (T): N 119.940 119.940 117.446 2.494 RESID 5 (T): HA 5.476 5.476 4.748 0.728 RESID 5 (T): CA 61.923 61.923 61.478 0.445 RESID 5 (T): CB 68.963 68.963 69.536 -0.573 RESID 5 (T): H 9.161 9.161 8.253 0.908 RESID 6 (R): N 126.862 126.862 121.334 5.528 RESID 6 (R): HA 5.023 5.023 5.194 -0.171 RESID 6 (R): CA 55.325 55.325 54.485 0.840 RESID 6 (R): CB 38.076 38.076 33.673 4.403 RESID 6 (R): H 9.619 9.619 8.406 1.213 RESID 7 (K): N 123.703 123.703 120.339 3.364 RESID 7 (K): HA 5.069 5.069 4.590 0.479 RESID 7 (K): CA 54.427 54.427 54.923 -0.496 RESID 7 (K): CB 34.217 34.217 35.108 -0.891 RESID 7 (K): H 9.450 9.450 8.607 0.843 RESID 8 (V): N 118.617 118.617 121.776 -3.159 RESID 8 (V): HA 3.315 3.315 3.734 -0.419 RESID 8 (V): CA 66.050 66.050 64.408 1.642 RESID 8 (V): CB 31.491 31.491 29.890 1.601 RESID 8 (V): H 7.741 7.741 8.590 -0.849 RESID 9 (G): N 116.069 116.069 116.672 -0.603 RESID 9 (G): CA 44.524 44.524 44.734 -0.210 RESID 9 (G): H 9.269 9.269 9.036 0.233 RESID 10 (E): N 119.364 119.364 121.119 -1.755 RESID 10 (E): HA 4.891 4.891 4.660 0.231 RESID 10 (E): CA 55.788 55.788 55.637 0.151 RESID 10 (E): CB 32.873 32.873 31.250 1.623 RESID 10 (E): H 8.426 8.426 8.515 -0.089 RESID 11 (S): N 112.510 112.510 112.868 -0.358 RESID 11 (S): HA 5.882 5.882 5.312 0.570 RESID 11 (S): CA 57.997 57.997 57.344 0.653 RESID 11 (S): CB 66.884 66.884 66.401 0.483 RESID 11 (S): H 8.672 8.672 8.333 0.339 RESID 12 (I): N 124.592 124.592 120.840 3.752 RESID 12 (I): HA 4.365 4.365 4.635 -0.270 RESID 12 (I): CA 59.814 59.814 59.115 0.698 RESID 12 (I): CB 42.616 42.616 42.457 0.159 RESID 12 (I): H 9.265 9.265 8.960 0.305 RESID 13 (N): N 126.127 126.127 121.678 4.449 RESID 13 (N): HA 4.947 4.947 5.158 -0.211 RESID 13 (N): CA 53.571 53.571 52.126 1.446 RESID 13 (N): CB 41.491 41.491 41.653 -0.162 RESID 13 (N): H 9.318 9.318 8.408 0.910 RESID 14 (I): N 123.984 123.984 123.082 0.902 RESID 14 (I): HA 4.475 4.475 4.455 0.020 RESID 14 (I): CA 60.582 60.582 60.188 0.394 RESID 14 (I): CB 38.573 38.573 40.972 -2.399 RESID 14 (I): H 8.392 8.392 8.760 -0.368 RESID 15 (G): N 115.533 115.533 114.098 1.435 RESID 15 (G): CA 45.893 45.893 46.205 -0.312 RESID 15 (G): H 9.148 9.148 8.548 0.600 RESID 16 (D): N 121.039 121.039 120.470 0.569 RESID 16 (D): HA 4.969 4.969 4.655 0.314 RESID 16 (D): CA 55.256 55.256 54.134 1.122 RESID 16 (D): CB 42.342 42.342 41.740 0.602 RESID 16 (D): H 8.809 8.809 8.378 0.431 RESID 17 (D): N 115.538 115.538 120.196 -4.658 RESID 17 (D): HA 4.749 4.749 4.872 -0.123 RESID 17 (D): CA 54.134 54.134 54.117 0.017 RESID 17 (D): CB 42.578 42.578 43.572 -0.994 RESID 17 (D): H 8.140 8.140 7.993 0.147 RESID 18 (I): N 118.702 118.702 119.920 -1.218 RESID 18 (I): HA 5.239 5.239 4.807 0.432 RESID 18 (I): CA 60.037 60.037 60.330 -0.293 RESID 18 (I): CB 39.755 39.755 42.060 -2.305 RESID 18 (I): H 7.183 7.183 7.713 -0.530 RESID 19 (T): N 122.806 122.806 121.814 0.992 RESID 19 (T): HA 5.110 5.110 5.041 0.069 RESID 19 (T): CA 60.845 60.845 61.329 -0.484 RESID 19 (T): CB 71.703 71.703 72.295 -0.592 RESID 19 (T): H 8.993 8.993 8.302 0.691 RESID 20 (I): N 123.302 123.302 121.776 1.526 RESID 20 (I): HA 4.891 4.891 5.015 -0.124 RESID 20 (I): CA 58.946 58.946 59.130 -0.184 RESID 20 (I): CB 40.382 40.382 41.949 -1.567 RESID 20 (I): H 8.918 8.918 9.079 -0.161 RESID 21 (T): N 123.751 123.751 118.984 4.767 RESID 21 (T): HA 4.837 4.837 5.006 -0.169 RESID 21 (T): CA 61.523 61.523 61.420 0.103 RESID 21 (T): CB 71.939 71.939 72.558 -0.619 RESID 21 (T): H 9.398 9.398 8.819 0.579 RESID 22 (I): N 125.736 125.736 126.339 -0.603 RESID 22 (I): HA 4.119 4.119 4.535 -0.416 RESID 22 (I): CA 59.111 59.111 58.522 0.589 RESID 22 (I): CB 33.929 33.929 38.142 -4.213 RESID 22 (I): H 8.053 8.053 8.297 -0.244 RESID 23 (L): N 129.499 129.499 128.679 0.820 RESID 23 (L): HA 4.529 4.529 4.326 0.203 RESID 23 (L): CA 55.574 55.574 56.100 -0.526 RESID 23 (L): CB 41.923 41.923 41.883 0.040 RESID 23 (L): H 8.890 8.890 8.430 0.460 RESID 24 (G): N 104.858 104.858 103.407 1.451 RESID 24 (G): CA 46.001 46.001 45.168 0.833 RESID 24 (G): H 7.565 7.565 7.750 -0.185 RESID 25 (V): N 120.794 120.794 115.822 4.972 RESID 25 (V): HA 4.670 4.670 4.674 -0.004 RESID 25 (V): CA 61.459 61.459 58.934 2.525 RESID 25 (V): CB 35.692 35.692 35.032 0.660 RESID 25 (V): H 8.477 8.477 8.283 0.194 RESID 26 (S): N 122.022 122.022 117.370 4.652 RESID 26 (S): HA 4.691 4.691 4.609 0.082 RESID 26 (S): CA 56.322 56.322 57.972 -1.650 RESID 26 (S): CB 63.731 63.731 63.617 0.113 RESID 26 (S): H 8.619 8.619 8.701 -0.082 RESID 27 (G): N 118.775 118.775 112.038 6.737 RESID 27 (G): CA 47.626 47.626 45.600 2.026 RESID 27 (G): H 8.969 8.969 8.149 0.820 RESID 28 (Q): N 124.390 124.390 124.512 -0.122 RESID 28 (Q): HA 4.324 4.324 4.245 0.079 RESID 28 (Q): CA 54.980 54.980 56.512 -1.532 RESID 28 (Q): CB 29.553 29.553 28.938 0.615 RESID 28 (Q): H 8.761 8.761 8.650 0.111 RESID 29 (Q): N 116.885 116.885 118.493 -1.608 RESID 29 (Q): HA 4.651 4.651 4.530 0.121 RESID 29 (Q): CA 55.364 55.364 55.337 0.027 RESID 29 (Q): CB 31.289 31.289 31.084 0.205 RESID 29 (Q): H 8.307 8.307 7.582 0.725 RESID 30 (V): N 123.399 123.399 119.167 4.232 RESID 30 (V): HA 4.602 4.602 4.229 0.373 RESID 30 (V): CA 60.710 60.710 61.606 -0.896 RESID 30 (V): CB 34.560 34.560 35.311 -0.751 RESID 30 (V): H 9.103 9.103 8.331 0.772 RESID 31 (R): N 128.722 128.722 125.995 2.727 RESID 31 (R): HA 4.659 4.659 4.861 -0.202 RESID 31 (R): CA 55.755 55.755 54.398 1.357 RESID 31 (R): CB 31.871 31.871 31.638 0.233 RESID 31 (R): H 8.750 8.750 8.593 0.157 RESID 32 (I): N 127.760 127.760 119.365 8.395 RESID 32 (I): HA 4.652 4.652 5.225 -0.573 RESID 32 (I): CA 59.738 59.738 58.626 1.112 RESID 32 (I): CB 41.082 41.082 42.333 -1.251 RESID 32 (I): H 9.069 9.069 8.523 0.546 RESID 33 (G): N 112.098 112.098 108.598 3.500 RESID 33 (G): CA 44.565 44.565 44.211 0.354 RESID 33 (G): H 9.075 9.075 8.448 0.627 RESID 34 (I): N 124.988 124.988 119.326 5.662 RESID 34 (I): HA 4.863 4.863 4.664 0.199 RESID 34 (I): CA 61.053 61.053 60.204 0.849 RESID 34 (I): CB 41.339 41.339 41.813 -0.474 RESID 34 (I): H 9.654 9.654 8.220 1.434 RESID 35 (N): N 129.566 129.566 124.754 4.812 RESID 35 (N): HA 5.102 5.102 4.901 0.201 RESID 35 (N): CA 52.166 52.166 52.261 -0.095 RESID 35 (N): CB 40.191 40.191 39.269 0.922 RESID 35 (N): H 9.013 9.013 9.013 -0.000 RESID 36 (A): N 125.469 125.469 125.188 0.281 RESID 36 (A): HA 5.066 5.066 5.219 -0.153 RESID 36 (A): CA 49.445 49.445 49.060 0.385 RESID 36 (A): CB 19.884 19.884 20.802 -0.917 RESID 36 (A): H 8.205 8.205 7.719 0.486 RESID 37 (P): HA 4.415 4.415 4.568 -0.153 RESID 37 (P): CA 62.961 62.961 62.312 0.649 RESID 37 (P): CB 32.374 32.374 32.784 -0.410 RESID 38 (K): N 121.088 121.088 119.988 1.100 RESID 38 (K): HA 3.794 3.794 4.131 -0.337 RESID 38 (K): CA 58.747 58.747 57.816 0.931 RESID 38 (K): CB 31.857 31.857 32.069 -0.211 RESID 38 (K): H 8.581 8.581 8.553 0.028 RESID 39 (D): N 113.879 113.879 117.482 -3.603 RESID 39 (D): HA 4.364 4.364 4.533 -0.169 RESID 39 (D): CA 54.027 54.027 55.435 -1.408 RESID 39 (D): CB 39.749 39.749 41.038 -1.289 RESID 39 (D): H 8.164 8.164 8.062 0.102 RESID 40 (V): N 122.755 122.755 115.838 6.917 RESID 40 (V): HA 3.975 3.975 4.441 -0.466 RESID 40 (V): CA 61.937 61.937 59.676 2.261 RESID 40 (V): CB 31.941 31.941 34.085 -2.144 RESID 40 (V): H 8.053 8.053 7.544 0.509 RESID 41 (A): N 133.718 133.718 127.995 5.723 RESID 41 (A): HA 4.445 4.445 4.368 0.077 RESID 41 (A): CA 52.269 52.269 52.470 -0.201 RESID 41 (A): CB 19.053 19.053 19.314 -0.261 RESID 41 (A): H 8.927 8.927 8.311 0.616 RESID 42 (V): N 125.374 125.374 122.876 2.498 RESID 42 (V): HA 4.384 4.384 4.331 0.053 RESID 42 (V): CA 60.485 60.485 62.266 -1.781 RESID 42 (V): CB 33.636 33.636 33.490 0.146 RESID 42 (V): H 7.899 7.899 7.883 0.016 RESID 43 (H): N 118.709 118.709 124.276 -5.567 RESID 43 (H): HA 5.505 5.505 5.165 0.340 RESID 43 (H): CA 53.758 53.758 54.840 -1.082 RESID 43 (H): CB 37.671 37.671 32.758 4.913 RESID 43 (H): H 8.580 8.580 8.501 0.079 RESID 44 (R): N 121.721 121.721 120.485 1.236 RESID 44 (R): HA 3.923 3.923 4.591 -0.668 RESID 44 (R): CA 58.392 58.392 54.571 3.821 RESID 44 (R): H 8.396 8.396 8.863 -0.467 RESID 45 (E): N 126.002 126.002 122.381 3.621 RESID 45 (E): HA 4.384 4.384 4.045 0.339 RESID 45 (E): CA 59.792 59.792 59.195 0.597 RESID 45 (E): CB 29.945 29.945 28.915 1.030 RESID 45 (E): H 7.892 7.892 8.877 -0.985 RESID 46 (E): N 118.201 118.201 117.851 0.350 RESID 46 (E): HA 4.212 4.212 4.253 -0.041 RESID 46 (E): CA 58.717 58.717 58.045 0.671 RESID 46 (E): CB 27.031 27.031 29.105 -2.074 RESID 46 (E): H 10.804 10.804 8.772 2.032 RESID 47 (I): N 122.295 122.295 117.922 4.373 RESID 47 (I): HA 3.526 3.526 4.154 -0.628 RESID 47 (I): CA 60.756 60.756 62.075 -1.319 RESID 47 (I): CB 34.770 34.770 40.470 -5.700 RESID 47 (I): H 7.177 7.177 7.912 -0.735 RESID 48 (Y): N 122.359 122.359 121.928 0.431 RESID 48 (Y): HA 3.542 3.542 3.918 -0.376 RESID 48 (Y): CA 62.507 62.507 62.762 -0.255 RESID 48 (Y): CB 39.069 39.069 38.845 0.224 RESID 48 (Y): H 7.949 7.949 8.683 -0.734 RESID 49 (Q): N 115.099 115.099 115.513 -0.414 RESID 49 (Q): HA 3.821 3.821 4.091 -0.270 RESID 49 (Q): CA 58.633 58.633 57.665 0.968 RESID 49 (Q): CB 28.038 28.038 28.787 -0.749 RESID 49 (Q): H 8.597 8.597 8.119 0.478 RESID 50 (R): N 120.635 120.635 117.737 2.898 RESID 50 (R): HA 3.938 3.938 4.233 -0.295 RESID 50 (R): CA 59.616 59.616 57.853 1.763 RESID 50 (R): CB 30.462 30.462 30.726 -0.264 RESID 50 (R): H 7.134 7.134 7.616 -0.482 RESID 51 (I): N 120.637 120.637 122.181 -1.544 RESID 51 (I): HA 3.521 3.521 3.657 -0.136 RESID 51 (I): CA 65.010 65.010 64.574 0.436 RESID 51 (I): CB 37.878 37.878 37.884 -0.006 RESID 51 (I): H 7.694 7.694 7.541 0.153 RESID 52 (Q): N 118.700 118.700 116.119 2.581 RESID 52 (Q): HA 3.768 3.768 4.007 -0.239 RESID 52 (Q): CA 57.616 57.616 55.923 1.693 RESID 52 (Q): CB 28.095 28.095 27.243 0.852 RESID 52 (Q): H 7.910 7.910 7.570 0.340 RESID 53 (A): N 120.010 120.010 120.979 -0.969 RESID 53 (A): HA 4.185 4.185 4.204 -0.019 RESID 53 (A): CA 53.071 53.071 52.819 0.252 RESID 53 (A): CB 18.546 18.546 19.418 -0.872 RESID 53 (A): H 7.554 7.554 7.028 0.526 RESID 54 (G): N 105.898 105.898 104.655 1.243 RESID 54 (G): CA 45.605 45.605 44.838 0.767 RESID 54 (G): H 7.692 7.692 7.775 -0.083 RESID 55 (L): N 120.793 120.793 117.716 3.077 RESID 55 (L): HA 4.352 4.352 5.109 -0.757 RESID 55 (L): CA 54.964 54.964 53.581 1.383 RESID 55 (L): CB 42.006 42.006 42.798 -0.792 RESID 55 (L): H 7.669 7.669 7.721 -0.051 RESID 56 (T): N 114.129 114.129 110.048 4.081 RESID 56 (T): HA 4.278 4.278 4.457 -0.179 RESID 56 (T): CA 61.492 61.492 60.309 1.183 RESID 56 (T): CB 69.957 69.957 70.724 -0.767 RESID 56 (T): H 7.928 7.928 7.866 0.062 RESID 57 (A): N 127.280 127.280 124.208 3.072 RESID 57 (A): HA 4.178 4.178 4.376 -0.198 RESID 57 (A): CA 50.568 50.568 51.644 -1.076 RESID 57 (A): CB 17.738 17.738 18.188 -0.450 RESID 57 (A): H 8.110 8.110 8.189 -0.079 RESID 58 (P): HA 4.279 4.279 4.562 -0.283 RESID 58 (P): CA 63.266 63.266 62.502 0.764 RESID 58 (P): CB 31.983 31.983 32.566 -0.583 N HA C CA CB H RESID 3 (I): 7.496 0.704 ----- -0.798 -2.148 2.334 RESID 4 (L): -3.214 -0.173 ----- -1.161 2.281 0.322 RESID 5 (T): 2.494 0.728 ----- 0.445 -0.573 0.908 RESID 6 (R): 5.528 -0.171 ----- 0.840 4.403 1.213 RESID 7 (K): 3.364 0.479 ----- -0.496 -0.891 0.843 RESID 8 (V): -3.159 -0.419 ----- 1.642 1.601 -0.849 RESID 9 (G): -0.603 ----- ----- -0.210 ----- 0.233 RESID 10 (E): -1.755 0.231 ----- 0.151 1.623 -0.089 RESID 11 (S): -0.358 0.570 ----- 0.653 0.483 0.339 RESID 12 (I): 3.752 -0.270 ----- 0.698 0.159 0.305 RESID 13 (N): 4.449 -0.211 ----- 1.446 -0.162 0.910 RESID 14 (I): 0.902 0.020 ----- 0.394 -2.399 -0.368 RESID 15 (G): 1.435 ----- ----- -0.312 ----- 0.600 RESID 16 (D): 0.569 0.314 ----- 1.122 0.602 0.431 RESID 17 (D): -4.658 -0.123 ----- 0.017 -0.994 0.147 RESID 18 (I): -1.218 0.432 ----- -0.293 -2.305 -0.530 RESID 19 (T): 0.992 0.069 ----- -0.484 -0.592 0.691 RESID 20 (I): 1.526 -0.124 ----- -0.184 -1.567 -0.161 RESID 21 (T): 4.767 -0.169 ----- 0.103 -0.619 0.579 RESID 22 (I): -0.603 -0.416 ----- 0.589 -4.213 -0.244 RESID 23 (L): 0.820 0.203 ----- -0.526 0.040 0.460 RESID 24 (G): 1.451 ----- ----- 0.833 ----- -0.185 RESID 25 (V): 4.972 -0.004 ----- 2.525 0.660 0.194 RESID 26 (S): 4.652 0.082 ----- -1.650 0.113 -0.082 RESID 27 (G): 6.737 ----- ----- 2.026 ----- 0.820 RESID 28 (Q): -0.122 0.079 ----- -1.532 0.615 0.111 RESID 29 (Q): -1.608 0.121 ----- 0.027 0.205 0.725 RESID 30 (V): 4.232 0.373 ----- -0.896 -0.751 0.772 RESID 31 (R): 2.727 -0.202 ----- 1.357 0.233 0.157 RESID 32 (I): 8.395 -0.573 ----- 1.112 -1.251 0.546 RESID 33 (G): 3.500 ----- ----- 0.354 ----- 0.627 RESID 34 (I): 5.662 0.199 ----- 0.849 -0.474 1.434 RESID 35 (N): 4.812 0.201 ----- -0.095 0.922 -0.000 RESID 36 (A): 0.281 -0.153 ----- 0.385 -0.917 0.486 RESID 37 (P): ----- -0.153 ----- 0.649 -0.410 ----- RESID 38 (K): 1.100 -0.337 ----- 0.931 -0.211 0.028 RESID 39 (D): -3.603 -0.169 ----- -1.408 -1.289 0.102 RESID 40 (V): 6.917 -0.466 ----- 2.261 -2.144 0.509 RESID 41 (A): 5.723 0.077 ----- -0.201 -0.261 0.616 RESID 42 (V): 2.498 0.053 ----- -1.781 0.146 0.016 RESID 43 (H): -5.567 0.340 ----- -1.082 4.913 0.079 RESID 44 (R): 1.236 -0.668 ----- 3.821 ----- -0.467 RESID 45 (E): 3.621 0.339 ----- 0.597 1.030 -0.985 RESID 46 (E): 0.350 -0.041 ----- 0.671 -2.074 2.032 RESID 47 (I): 4.373 -0.628 ----- -1.319 -5.700 -0.735 RESID 48 (Y): 0.431 -0.376 ----- -0.255 0.224 -0.734 RESID 49 (Q): -0.414 -0.270 ----- 0.968 -0.749 0.478 RESID 50 (R): 2.898 -0.295 ----- 1.763 -0.264 -0.482 RESID 51 (I): -1.544 -0.136 ----- 0.436 -0.006 0.153 RESID 52 (Q): 2.581 -0.239 ----- 1.693 0.852 0.340 RESID 53 (A): -0.969 -0.019 ----- 0.252 -0.872 0.526 RESID 54 (G): 1.243 ----- ----- 0.767 ----- -0.083 RESID 55 (L): 3.077 -0.757 ----- 1.383 -0.792 -0.051 RESID 56 (T): 4.081 -0.179 ----- 1.183 -0.767 0.062 RESID 57 (A): 3.072 -0.198 ----- -1.076 -0.450 -0.079 RESID 58 (P): ----- -0.283 ----- 0.764 -0.583 ----- DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 55 Average Difference: -1.780 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 63 Average Difference: 0.002 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 57 Average Difference: -0.348 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 50 Average Difference: 0.309 +/- 1.701 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 55 Average Difference: -0.275 +/- 0.626 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 127.730 -3.366 RESID 2 (L): HA 4.547 4.547 4.700 -0.153 RESID 2 (L): CA 54.353 54.353 54.407 -0.054 RESID 2 (L): CB 42.514 42.514 42.017 0.497 RESID 2 (L): H 8.494 8.494 8.505 -0.011 RESID 3 (I): N 130.774 130.774 126.031 4.743 RESID 3 (I): HA 5.071 5.071 4.205 0.866 RESID 3 (I): CA 60.083 60.083 61.683 -1.600 RESID 3 (I): CB 37.710 37.710 38.758 -1.048 RESID 3 (I): H 10.676 10.676 8.282 2.394 RESID 4 (L): N 122.204 122.204 125.733 -3.529 RESID 4 (L): HA 4.535 4.535 4.683 -0.148 RESID 4 (L): CA 52.555 52.555 53.812 -1.257 RESID 4 (L): CB 47.177 47.177 44.938 2.239 RESID 4 (L): H 8.587 8.587 8.179 0.408 RESID 5 (T): N 119.940 119.940 116.567 3.373 RESID 5 (T): HA 5.476 5.476 4.687 0.789 RESID 5 (T): CA 61.923 61.923 61.597 0.326 RESID 5 (T): CB 68.963 68.963 69.440 -0.477 RESID 5 (T): H 9.161 9.161 8.284 0.877 RESID 6 (R): N 126.862 126.862 124.519 2.343 RESID 6 (R): HA 5.023 5.023 4.556 0.467 RESID 6 (R): CA 55.325 55.325 55.256 0.069 RESID 6 (R): CB 38.076 38.076 33.201 4.875 RESID 6 (R): H 9.619 9.619 8.362 1.257 RESID 7 (K): N 123.703 123.703 121.005 2.698 RESID 7 (K): HA 5.069 5.069 4.603 0.466 RESID 7 (K): CA 54.427 54.427 55.043 -0.616 RESID 7 (K): CB 34.217 34.217 35.048 -0.832 RESID 7 (K): H 9.450 9.450 8.434 1.016 RESID 8 (V): N 118.617 118.617 121.688 -3.071 RESID 8 (V): HA 3.315 3.315 3.739 -0.424 RESID 8 (V): CA 66.050 66.050 63.848 2.202 RESID 8 (V): CB 31.491 31.491 30.757 0.734 RESID 8 (V): H 7.741 7.741 8.531 -0.790 RESID 9 (G): N 116.069 116.069 115.658 0.411 RESID 9 (G): CA 44.524 44.524 44.796 -0.272 RESID 9 (G): H 9.269 9.269 9.098 0.171 RESID 10 (E): N 119.364 119.364 121.146 -1.782 RESID 10 (E): HA 4.891 4.891 4.650 0.241 RESID 10 (E): CA 55.788 55.788 55.501 0.287 RESID 10 (E): CB 32.873 32.873 31.300 1.573 RESID 10 (E): H 8.426 8.426 8.254 0.172 RESID 11 (S): N 112.510 112.510 112.161 0.349 RESID 11 (S): HA 5.882 5.882 5.257 0.625 RESID 11 (S): CA 57.997 57.997 56.934 1.063 RESID 11 (S): CB 66.884 66.884 66.252 0.632 RESID 11 (S): H 8.672 8.672 8.274 0.398 RESID 12 (I): N 124.592 124.592 118.008 6.584 RESID 12 (I): HA 4.365 4.365 4.572 -0.207 RESID 12 (I): CA 59.814 59.814 59.051 0.763 RESID 12 (I): CB 42.616 42.616 42.507 0.109 RESID 12 (I): H 9.265 9.265 8.856 0.409 RESID 13 (N): N 126.127 126.127 121.366 4.761 RESID 13 (N): HA 4.947 4.947 5.192 -0.245 RESID 13 (N): CA 53.571 53.571 52.247 1.324 RESID 13 (N): CB 41.491 41.491 41.641 -0.150 RESID 13 (N): H 9.318 9.318 8.377 0.941 RESID 14 (I): N 123.984 123.984 122.870 1.114 RESID 14 (I): HA 4.475 4.475 4.456 0.019 RESID 14 (I): CA 60.582 60.582 60.756 -0.174 RESID 14 (I): CB 38.573 38.573 41.757 -3.184 RESID 14 (I): H 8.392 8.392 8.666 -0.274 RESID 15 (G): N 115.533 115.533 112.557 2.976 RESID 15 (G): CA 45.893 45.893 46.488 -0.595 RESID 15 (G): H 9.148 9.148 8.580 0.568 RESID 16 (D): N 121.039 121.039 121.799 -0.760 RESID 16 (D): HA 4.969 4.969 4.729 0.240 RESID 16 (D): CA 55.256 55.256 54.380 0.876 RESID 16 (D): CB 42.342 42.342 41.620 0.722 RESID 16 (D): H 8.809 8.809 8.285 0.524 RESID 17 (D): N 115.538 115.538 119.217 -3.679 RESID 17 (D): HA 4.749 4.749 4.794 -0.045 RESID 17 (D): CA 54.134 54.134 54.120 0.014 RESID 17 (D): CB 42.578 42.578 43.597 -1.019 RESID 17 (D): H 8.140 8.140 7.988 0.152 RESID 18 (I): N 118.702 118.702 120.112 -1.410 RESID 18 (I): HA 5.239 5.239 4.769 0.470 RESID 18 (I): CA 60.037 60.037 60.353 -0.316 RESID 18 (I): CB 39.755 39.755 41.883 -2.128 RESID 18 (I): H 7.183 7.183 7.755 -0.572 RESID 19 (T): N 122.806 122.806 122.183 0.623 RESID 19 (T): HA 5.110 5.110 5.016 0.094 RESID 19 (T): CA 60.845 60.845 61.429 -0.584 RESID 19 (T): CB 71.703 71.703 72.276 -0.573 RESID 19 (T): H 8.993 8.993 8.247 0.746 RESID 20 (I): N 123.302 123.302 122.267 1.035 RESID 20 (I): HA 4.891 4.891 4.794 0.097 RESID 20 (I): CA 58.946 58.946 59.186 -0.240 RESID 20 (I): CB 40.382 40.382 41.921 -1.539 RESID 20 (I): H 8.918 8.918 9.093 -0.175 RESID 21 (T): N 123.751 123.751 119.185 4.566 RESID 21 (T): HA 4.837 4.837 4.982 -0.145 RESID 21 (T): CA 61.523 61.523 61.455 0.068 RESID 21 (T): CB 71.939 71.939 72.488 -0.549 RESID 21 (T): H 9.398 9.398 8.858 0.540 RESID 22 (I): N 125.736 125.736 126.598 -0.862 RESID 22 (I): HA 4.119 4.119 4.532 -0.413 RESID 22 (I): CA 59.111 59.111 58.626 0.485 RESID 22 (I): CB 33.929 33.929 38.360 -4.431 RESID 22 (I): H 8.053 8.053 8.318 -0.265 RESID 23 (L): N 129.499 129.499 129.224 0.275 RESID 23 (L): HA 4.529 4.529 4.332 0.197 RESID 23 (L): CA 55.574 55.574 56.168 -0.594 RESID 23 (L): CB 41.923 41.923 42.041 -0.118 RESID 23 (L): H 8.890 8.890 8.449 0.441 RESID 24 (G): N 104.858 104.858 103.407 1.451 RESID 24 (G): CA 46.001 46.001 45.268 0.733 RESID 24 (G): H 7.565 7.565 7.680 -0.115 RESID 25 (V): N 120.794 120.794 118.724 2.070 RESID 25 (V): HA 4.670 4.670 4.538 0.132 RESID 25 (V): CA 61.459 61.459 60.046 1.413 RESID 25 (V): CB 35.692 35.692 35.362 0.330 RESID 25 (V): H 8.477 8.477 8.304 0.173 RESID 26 (S): N 122.022 122.022 122.214 -0.192 RESID 26 (S): HA 4.691 4.691 4.686 0.005 RESID 26 (S): CA 56.322 56.322 57.912 -1.590 RESID 26 (S): CB 63.731 63.731 63.900 -0.169 RESID 26 (S): H 8.619 8.619 8.834 -0.215 RESID 27 (G): N 118.775 118.775 112.634 6.141 RESID 27 (G): CA 47.626 47.626 45.755 1.871 RESID 27 (G): H 8.969 8.969 8.302 0.667 RESID 28 (Q): N 124.390 124.390 124.592 -0.202 RESID 28 (Q): HA 4.324 4.324 4.196 0.128 RESID 28 (Q): CA 54.980 54.980 56.584 -1.604 RESID 28 (Q): CB 29.553 29.553 29.007 0.546 RESID 28 (Q): H 8.761 8.761 8.707 0.054 RESID 29 (Q): N 116.885 116.885 117.642 -0.757 RESID 29 (Q): HA 4.651 4.651 4.658 -0.007 RESID 29 (Q): CA 55.364 55.364 54.617 0.747 RESID 29 (Q): CB 31.289 31.289 32.406 -1.117 RESID 29 (Q): H 8.307 8.307 7.436 0.871 RESID 30 (V): N 123.399 123.399 119.056 4.343 RESID 30 (V): HA 4.602 4.602 4.282 0.320 RESID 30 (V): CA 60.710 60.710 61.367 -0.657 RESID 30 (V): CB 34.560 34.560 35.570 -1.010 RESID 30 (V): H 9.103 9.103 8.377 0.726 RESID 31 (R): N 128.722 128.722 125.181 3.541 RESID 31 (R): HA 4.659 4.659 4.854 -0.195 RESID 31 (R): CA 55.755 55.755 54.352 1.403 RESID 31 (R): CB 31.871 31.871 32.507 -0.636 RESID 31 (R): H 8.750 8.750 8.695 0.055 RESID 32 (I): N 127.760 127.760 119.022 8.738 RESID 32 (I): HA 4.652 4.652 5.081 -0.429 RESID 32 (I): CA 59.738 59.738 58.700 1.038 RESID 32 (I): CB 41.082 41.082 42.374 -1.292 RESID 32 (I): H 9.069 9.069 8.460 0.609 RESID 33 (G): N 112.098 112.098 108.582 3.516 RESID 33 (G): CA 44.565 44.565 43.700 0.865 RESID 33 (G): H 9.075 9.075 8.655 0.420 RESID 34 (I): N 124.988 124.988 119.274 5.714 RESID 34 (I): HA 4.863 4.863 4.501 0.362 RESID 34 (I): CA 61.053 61.053 60.804 0.249 RESID 34 (I): CB 41.339 41.339 41.793 -0.454 RESID 34 (I): H 9.654 9.654 8.242 1.412 RESID 35 (N): N 129.566 129.566 124.694 4.872 RESID 35 (N): HA 5.102 5.102 4.978 0.124 RESID 35 (N): CA 52.166 52.166 52.745 -0.579 RESID 35 (N): CB 40.191 40.191 39.132 1.059 RESID 35 (N): H 9.013 9.013 9.027 -0.014 RESID 36 (A): N 125.469 125.469 123.684 1.785 RESID 36 (A): HA 5.066 5.066 5.269 -0.203 RESID 36 (A): CA 49.445 49.445 48.757 0.688 RESID 36 (A): CB 19.884 19.884 20.469 -0.585 RESID 36 (A): H 8.205 8.205 7.768 0.437 RESID 37 (P): HA 4.415 4.415 4.623 -0.208 RESID 37 (P): CA 62.961 62.961 62.427 0.534 RESID 37 (P): CB 32.374 32.374 32.443 -0.069 RESID 38 (K): N 121.088 121.088 120.583 0.505 RESID 38 (K): HA 3.794 3.794 4.114 -0.320 RESID 38 (K): CA 58.747 58.747 58.060 0.687 RESID 38 (K): CB 31.857 31.857 32.250 -0.393 RESID 38 (K): H 8.581 8.581 8.636 -0.055 RESID 39 (D): N 113.879 113.879 117.441 -3.562 RESID 39 (D): HA 4.364 4.364 4.622 -0.258 RESID 39 (D): CA 54.027 54.027 55.016 -0.989 RESID 39 (D): CB 39.749 39.749 41.236 -1.488 RESID 39 (D): H 8.164 8.164 8.005 0.159 RESID 40 (V): N 122.755 122.755 116.164 6.591 RESID 40 (V): HA 3.975 3.975 4.476 -0.501 RESID 40 (V): CA 61.937 61.937 60.458 1.479 RESID 40 (V): CB 31.941 31.941 34.266 -2.325 RESID 40 (V): H 8.053 8.053 7.548 0.505 RESID 41 (A): N 133.718 133.718 127.400 6.318 RESID 41 (A): HA 4.445 4.445 4.388 0.057 RESID 41 (A): CA 52.269 52.269 52.328 -0.059 RESID 41 (A): CB 19.053 19.053 19.284 -0.231 RESID 41 (A): H 8.927 8.927 8.315 0.612 RESID 42 (V): N 125.374 125.374 124.348 1.026 RESID 42 (V): HA 4.384 4.384 4.379 0.005 RESID 42 (V): CA 60.485 60.485 63.254 -2.769 RESID 42 (V): CB 33.636 33.636 33.635 0.001 RESID 42 (V): H 7.899 7.899 8.553 -0.654 RESID 43 (H): N 118.709 118.709 125.151 -6.442 RESID 43 (H): HA 5.505 5.505 5.052 0.453 RESID 43 (H): CA 53.758 53.758 55.248 -1.490 RESID 43 (H): CB 37.671 37.671 32.260 5.411 RESID 43 (H): H 8.580 8.580 8.163 0.417 RESID 44 (R): N 121.721 121.721 120.991 0.730 RESID 44 (R): HA 3.923 3.923 4.407 -0.484 RESID 44 (R): CA 58.392 58.392 55.994 2.398 RESID 44 (R): H 8.396 8.396 8.652 -0.256 RESID 45 (E): N 126.002 126.002 121.241 4.761 RESID 45 (E): HA 4.384 4.384 4.058 0.326 RESID 45 (E): CA 59.792 59.792 59.110 0.682 RESID 45 (E): CB 29.945 29.945 29.098 0.847 RESID 45 (E): H 7.892 7.892 8.963 -1.071 RESID 46 (E): N 118.201 118.201 118.188 0.013 RESID 46 (E): HA 4.212 4.212 4.190 0.022 RESID 46 (E): CA 58.717 58.717 58.369 0.348 RESID 46 (E): CB 27.031 27.031 29.445 -2.414 RESID 46 (E): H 10.804 10.804 8.637 2.167 RESID 47 (I): N 122.295 122.295 116.181 6.114 RESID 47 (I): HA 3.526 3.526 4.165 -0.639 RESID 47 (I): CA 60.756 60.756 62.173 -1.417 RESID 47 (I): CB 34.770 34.770 40.580 -5.810 RESID 47 (I): H 7.177 7.177 7.502 -0.325 RESID 48 (Y): N 122.359 122.359 121.925 0.434 RESID 48 (Y): HA 3.542 3.542 3.918 -0.376 RESID 48 (Y): CA 62.507 62.507 63.084 -0.577 RESID 48 (Y): CB 39.069 39.069 38.866 0.203 RESID 48 (Y): H 7.949 7.949 8.938 -0.989 RESID 49 (Q): N 115.099 115.099 115.303 -0.204 RESID 49 (Q): HA 3.821 3.821 4.079 -0.258 RESID 49 (Q): CA 58.633 58.633 57.705 0.928 RESID 49 (Q): CB 28.038 28.038 28.823 -0.785 RESID 49 (Q): H 8.597 8.597 8.186 0.411 RESID 50 (R): N 120.635 120.635 117.405 3.230 RESID 50 (R): HA 3.938 3.938 4.244 -0.306 RESID 50 (R): CA 59.616 59.616 57.709 1.907 RESID 50 (R): CB 30.462 30.462 30.709 -0.247 RESID 50 (R): H 7.134 7.134 7.482 -0.348 RESID 51 (I): N 120.637 120.637 120.425 0.212 RESID 51 (I): HA 3.521 3.521 3.706 -0.185 RESID 51 (I): CA 65.010 65.010 64.309 0.701 RESID 51 (I): CB 37.878 37.878 38.134 -0.256 RESID 51 (I): H 7.694 7.694 7.807 -0.113 RESID 52 (Q): N 118.700 118.700 116.596 2.104 RESID 52 (Q): HA 3.768 3.768 3.975 -0.207 RESID 52 (Q): CA 57.616 57.616 56.107 1.509 RESID 52 (Q): CB 28.095 28.095 27.354 0.741 RESID 52 (Q): H 7.910 7.910 7.646 0.264 RESID 53 (A): N 120.010 120.010 120.812 -0.802 RESID 53 (A): HA 4.185 4.185 4.184 0.001 RESID 53 (A): CA 53.071 53.071 52.806 0.265 RESID 53 (A): CB 18.546 18.546 19.336 -0.790 RESID 53 (A): H 7.554 7.554 7.085 0.469 RESID 54 (G): N 105.898 105.898 104.658 1.240 RESID 54 (G): CA 45.605 45.605 44.829 0.776 RESID 54 (G): H 7.692 7.692 7.793 -0.101 RESID 55 (L): N 120.793 120.793 118.089 2.704 RESID 55 (L): HA 4.352 4.352 5.101 -0.749 RESID 55 (L): CA 54.964 54.964 53.564 1.400 RESID 55 (L): CB 42.006 42.006 42.846 -0.840 RESID 55 (L): H 7.669 7.669 7.803 -0.134 RESID 56 (T): N 114.129 114.129 109.458 4.671 RESID 56 (T): HA 4.278 4.278 4.458 -0.180 RESID 56 (T): CA 61.492 61.492 60.253 1.239 RESID 56 (T): CB 69.957 69.957 70.803 -0.846 RESID 56 (T): H 7.928 7.928 7.789 0.139 RESID 57 (A): N 127.280 127.280 122.561 4.719 RESID 57 (A): HA 4.178 4.178 4.328 -0.150 RESID 57 (A): CA 50.568 50.568 51.242 -0.674 RESID 57 (A): CB 17.738 17.738 18.735 -0.997 RESID 57 (A): H 8.110 8.110 8.285 -0.175 RESID 58 (P): HA 4.279 4.279 4.370 -0.091 RESID 58 (P): CA 63.266 63.266 63.436 -0.170 RESID 58 (P): CB 31.983 31.983 32.279 -0.296 N HA C CA CB H RESID 3 (I): 4.743 0.866 ----- -1.600 -1.048 2.394 RESID 4 (L): -3.529 -0.148 ----- -1.257 2.239 0.408 RESID 5 (T): 3.373 0.789 ----- 0.326 -0.477 0.877 RESID 6 (R): 2.343 0.467 ----- 0.069 4.875 1.257 RESID 7 (K): 2.698 0.466 ----- -0.616 -0.832 1.016 RESID 8 (V): -3.071 -0.424 ----- 2.202 0.734 -0.790 RESID 9 (G): 0.411 ----- ----- -0.272 ----- 0.171 RESID 10 (E): -1.782 0.241 ----- 0.287 1.573 0.172 RESID 11 (S): 0.349 0.625 ----- 1.063 0.632 0.398 RESID 12 (I): 6.584 -0.207 ----- 0.763 0.109 0.409 RESID 13 (N): 4.761 -0.245 ----- 1.324 -0.150 0.941 RESID 14 (I): 1.114 0.019 ----- -0.174 -3.184 -0.274 RESID 15 (G): 2.976 ----- ----- -0.595 ----- 0.568 RESID 16 (D): -0.760 0.240 ----- 0.876 0.722 0.524 RESID 17 (D): -3.679 -0.045 ----- 0.014 -1.019 0.152 RESID 18 (I): -1.410 0.470 ----- -0.316 -2.128 -0.572 RESID 19 (T): 0.623 0.094 ----- -0.584 -0.573 0.746 RESID 20 (I): 1.035 0.097 ----- -0.240 -1.539 -0.175 RESID 21 (T): 4.566 -0.145 ----- 0.068 -0.549 0.540 RESID 22 (I): -0.862 -0.413 ----- 0.485 -4.431 -0.265 RESID 23 (L): 0.275 0.197 ----- -0.594 -0.118 0.441 RESID 24 (G): 1.451 ----- ----- 0.733 ----- -0.115 RESID 25 (V): 2.070 0.132 ----- 1.413 0.330 0.173 RESID 26 (S): -0.192 0.005 ----- -1.590 -0.169 -0.215 RESID 27 (G): 6.141 ----- ----- 1.871 ----- 0.667 RESID 28 (Q): -0.202 0.128 ----- -1.604 0.546 0.054 RESID 29 (Q): -0.757 -0.007 ----- 0.747 -1.117 0.871 RESID 30 (V): 4.343 0.320 ----- -0.657 -1.010 0.726 RESID 31 (R): 3.541 -0.195 ----- 1.403 -0.636 0.055 RESID 32 (I): 8.738 -0.429 ----- 1.038 -1.292 0.609 RESID 33 (G): 3.516 ----- ----- 0.865 ----- 0.420 RESID 34 (I): 5.714 0.362 ----- 0.249 -0.454 1.412 RESID 35 (N): 4.872 0.124 ----- -0.579 1.059 -0.014 RESID 36 (A): 1.785 -0.203 ----- 0.688 -0.585 0.437 RESID 37 (P): ----- -0.208 ----- 0.534 -0.069 ----- RESID 38 (K): 0.505 -0.320 ----- 0.687 -0.393 -0.055 RESID 39 (D): -3.562 -0.258 ----- -0.989 -1.488 0.159 RESID 40 (V): 6.591 -0.501 ----- 1.479 -2.325 0.505 RESID 41 (A): 6.318 0.057 ----- -0.059 -0.231 0.612 RESID 42 (V): 1.026 0.005 ----- -2.769 0.001 -0.654 RESID 43 (H): -6.442 0.453 ----- -1.490 5.411 0.417 RESID 44 (R): 0.730 -0.484 ----- 2.398 ----- -0.256 RESID 45 (E): 4.761 0.326 ----- 0.682 0.847 -1.071 RESID 46 (E): 0.013 0.022 ----- 0.348 -2.414 2.167 RESID 47 (I): 6.114 -0.639 ----- -1.417 -5.810 -0.325 RESID 48 (Y): 0.434 -0.376 ----- -0.577 0.203 -0.989 RESID 49 (Q): -0.204 -0.258 ----- 0.928 -0.785 0.411 RESID 50 (R): 3.230 -0.306 ----- 1.907 -0.247 -0.348 RESID 51 (I): 0.212 -0.185 ----- 0.701 -0.256 -0.113 RESID 52 (Q): 2.104 -0.207 ----- 1.509 0.741 0.264 RESID 53 (A): -0.802 0.001 ----- 0.265 -0.790 0.469 RESID 54 (G): 1.240 ----- ----- 0.776 ----- -0.101 RESID 55 (L): 2.704 -0.749 ----- 1.400 -0.840 -0.134 RESID 56 (T): 4.671 -0.180 ----- 1.239 -0.846 0.139 RESID 57 (A): 4.719 -0.150 ----- -0.674 -0.997 -0.175 RESID 58 (P): ----- -0.091 ----- -0.170 -0.296 ----- DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 55 Average Difference: -1.687 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 63 Average Difference: -0.028 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 57 Average Difference: -0.219 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.798 ppm Count: 50 Average Difference: 0.372 +/- 1.777 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 55 Average Difference: -0.271 +/- 0.649 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.833 -1.469 RESID 2 (L): HA 4.547 4.547 4.633 -0.086 RESID 2 (L): CA 54.353 54.353 54.582 -0.229 RESID 2 (L): CB 42.514 42.514 42.758 -0.244 RESID 2 (L): H 8.494 8.494 8.352 0.142 RESID 3 (I): N 130.774 130.774 122.807 7.967 RESID 3 (I): HA 5.071 5.071 4.415 0.656 RESID 3 (I): CA 60.083 60.083 60.769 -0.686 RESID 3 (I): CB 37.710 37.710 39.783 -2.073 RESID 3 (I): H 10.676 10.676 8.294 2.382 RESID 4 (L): N 122.204 122.204 126.838 -4.634 RESID 4 (L): HA 4.535 4.535 4.745 -0.210 RESID 4 (L): CA 52.555 52.555 53.822 -1.267 RESID 4 (L): CB 47.177 47.177 44.783 2.394 RESID 4 (L): H 8.587 8.587 8.405 0.182 RESID 5 (T): N 119.940 119.940 116.887 3.053 RESID 5 (T): HA 5.476 5.476 4.671 0.805 RESID 5 (T): CA 61.923 61.923 61.422 0.501 RESID 5 (T): CB 68.963 68.963 69.577 -0.614 RESID 5 (T): H 9.161 9.161 8.322 0.839 RESID 6 (R): N 126.862 126.862 122.554 4.308 RESID 6 (R): HA 5.023 5.023 5.133 -0.110 RESID 6 (R): CA 55.325 55.325 54.464 0.861 RESID 6 (R): CB 38.076 38.076 33.261 4.815 RESID 6 (R): H 9.619 9.619 8.349 1.270 RESID 7 (K): N 123.703 123.703 120.378 3.325 RESID 7 (K): HA 5.069 5.069 4.600 0.469 RESID 7 (K): CA 54.427 54.427 54.976 -0.549 RESID 7 (K): CB 34.217 34.217 34.541 -0.324 RESID 7 (K): H 9.450 9.450 8.673 0.777 RESID 8 (V): N 118.617 118.617 121.960 -3.343 RESID 8 (V): HA 3.315 3.315 3.848 -0.533 RESID 8 (V): CA 66.050 66.050 63.925 2.125 RESID 8 (V): CB 31.491 31.491 30.612 0.879 RESID 8 (V): H 7.741 7.741 8.526 -0.785 RESID 9 (G): N 116.069 116.069 115.572 0.497 RESID 9 (G): CA 44.524 44.524 44.825 -0.301 RESID 9 (G): H 9.269 9.269 9.191 0.078 RESID 10 (E): N 119.364 119.364 120.999 -1.635 RESID 10 (E): HA 4.891 4.891 4.531 0.360 RESID 10 (E): CA 55.788 55.788 56.066 -0.278 RESID 10 (E): CB 32.873 32.873 30.836 2.037 RESID 10 (E): H 8.426 8.426 8.480 -0.054 RESID 11 (S): N 112.510 112.510 112.279 0.231 RESID 11 (S): HA 5.882 5.882 5.221 0.661 RESID 11 (S): CA 57.997 57.997 57.513 0.484 RESID 11 (S): CB 66.884 66.884 66.425 0.459 RESID 11 (S): H 8.672 8.672 8.360 0.312 RESID 12 (I): N 124.592 124.592 120.293 4.299 RESID 12 (I): HA 4.365 4.365 4.621 -0.256 RESID 12 (I): CA 59.814 59.814 59.292 0.521 RESID 12 (I): CB 42.616 42.616 42.423 0.193 RESID 12 (I): H 9.265 9.265 8.880 0.385 RESID 13 (N): N 126.127 126.127 121.402 4.725 RESID 13 (N): HA 4.947 4.947 5.141 -0.194 RESID 13 (N): CA 53.571 53.571 52.102 1.469 RESID 13 (N): CB 41.491 41.491 41.593 -0.102 RESID 13 (N): H 9.318 9.318 8.399 0.919 RESID 14 (I): N 123.984 123.984 122.764 1.220 RESID 14 (I): HA 4.475 4.475 4.466 0.009 RESID 14 (I): CA 60.582 60.582 60.153 0.429 RESID 14 (I): CB 38.573 38.573 41.018 -2.445 RESID 14 (I): H 8.392 8.392 8.750 -0.358 RESID 15 (G): N 115.533 115.533 113.384 2.149 RESID 15 (G): CA 45.893 45.893 46.476 -0.583 RESID 15 (G): H 9.148 9.148 8.598 0.550 RESID 16 (D): N 121.039 121.039 121.976 -0.937 RESID 16 (D): HA 4.969 4.969 4.724 0.245 RESID 16 (D): CA 55.256 55.256 54.370 0.886 RESID 16 (D): CB 42.342 42.342 41.689 0.653 RESID 16 (D): H 8.809 8.809 8.294 0.515 RESID 17 (D): N 115.538 115.538 119.180 -3.642 RESID 17 (D): HA 4.749 4.749 4.791 -0.042 RESID 17 (D): CA 54.134 54.134 54.114 0.020 RESID 17 (D): CB 42.578 42.578 43.515 -0.937 RESID 17 (D): H 8.140 8.140 7.957 0.183 RESID 18 (I): N 118.702 118.702 119.805 -1.103 RESID 18 (I): HA 5.239 5.239 4.785 0.454 RESID 18 (I): CA 60.037 60.037 60.476 -0.439 RESID 18 (I): CB 39.755 39.755 41.954 -2.199 RESID 18 (I): H 7.183 7.183 7.707 -0.524 RESID 19 (T): N 122.806 122.806 122.102 0.704 RESID 19 (T): HA 5.110 5.110 4.989 0.121 RESID 19 (T): CA 60.845 60.845 61.422 -0.577 RESID 19 (T): CB 71.703 71.703 72.007 -0.304 RESID 19 (T): H 8.993 8.993 8.222 0.771 RESID 20 (I): N 123.302 123.302 121.800 1.502 RESID 20 (I): HA 4.891 4.891 4.950 -0.059 RESID 20 (I): CA 58.946 58.946 59.090 -0.144 RESID 20 (I): CB 40.382 40.382 41.981 -1.599 RESID 20 (I): H 8.918 8.918 9.056 -0.138 RESID 21 (T): N 123.751 123.751 118.730 5.021 RESID 21 (T): HA 4.837 4.837 4.939 -0.102 RESID 21 (T): CA 61.523 61.523 61.435 0.088 RESID 21 (T): CB 71.939 71.939 72.209 -0.270 RESID 21 (T): H 9.398 9.398 8.762 0.636 RESID 22 (I): N 125.736 125.736 126.374 -0.638 RESID 22 (I): HA 4.119 4.119 4.523 -0.404 RESID 22 (I): CA 59.111 59.111 58.545 0.566 RESID 22 (I): CB 33.929 33.929 38.117 -4.188 RESID 22 (I): H 8.053 8.053 8.432 -0.379 RESID 23 (L): N 129.499 129.499 128.621 0.878 RESID 23 (L): HA 4.529 4.529 4.312 0.217 RESID 23 (L): CA 55.574 55.574 56.098 -0.524 RESID 23 (L): CB 41.923 41.923 41.936 -0.013 RESID 23 (L): H 8.890 8.890 8.412 0.478 RESID 24 (G): N 104.858 104.858 103.086 1.772 RESID 24 (G): CA 46.001 46.001 45.237 0.764 RESID 24 (G): H 7.565 7.565 7.779 -0.214 RESID 25 (V): N 120.794 120.794 119.124 1.670 RESID 25 (V): HA 4.670 4.670 4.543 0.127 RESID 25 (V): CA 61.459 61.459 59.791 1.668 RESID 25 (V): CB 35.692 35.692 34.895 0.797 RESID 25 (V): H 8.477 8.477 8.328 0.149 RESID 26 (S): N 122.022 122.022 122.321 -0.299 RESID 26 (S): HA 4.691 4.691 4.641 0.050 RESID 26 (S): CA 56.322 56.322 57.902 -1.580 RESID 26 (S): CB 63.731 63.731 63.894 -0.163 RESID 26 (S): H 8.619 8.619 8.783 -0.164 RESID 27 (G): N 118.775 118.775 112.889 5.886 RESID 27 (G): CA 47.626 47.626 45.779 1.847 RESID 27 (G): H 8.969 8.969 8.319 0.650 RESID 28 (Q): N 124.390 124.390 124.503 -0.113 RESID 28 (Q): HA 4.324 4.324 4.181 0.143 RESID 28 (Q): CA 54.980 54.980 56.636 -1.656 RESID 28 (Q): CB 29.553 29.553 29.085 0.468 RESID 28 (Q): H 8.761 8.761 8.715 0.046 RESID 29 (Q): N 116.885 116.885 118.442 -1.557 RESID 29 (Q): HA 4.651 4.651 4.588 0.063 RESID 29 (Q): CA 55.364 55.364 55.086 0.278 RESID 29 (Q): CB 31.289 31.289 31.728 -0.439 RESID 29 (Q): H 8.307 8.307 7.570 0.737 RESID 30 (V): N 123.399 123.399 119.407 3.992 RESID 30 (V): HA 4.602 4.602 4.312 0.290 RESID 30 (V): CA 60.710 60.710 61.307 -0.597 RESID 30 (V): CB 34.560 34.560 35.238 -0.678 RESID 30 (V): H 9.103 9.103 8.294 0.809 RESID 31 (R): N 128.722 128.722 126.126 2.596 RESID 31 (R): HA 4.659 4.659 4.808 -0.149 RESID 31 (R): CA 55.755 55.755 54.178 1.577 RESID 31 (R): CB 31.871 31.871 31.718 0.153 RESID 31 (R): H 8.750 8.750 8.753 -0.003 RESID 32 (I): N 127.760 127.760 119.511 8.249 RESID 32 (I): HA 4.652 4.652 5.147 -0.495 RESID 32 (I): CA 59.738 59.738 58.610 1.128 RESID 32 (I): CB 41.082 41.082 42.289 -1.208 RESID 32 (I): H 9.069 9.069 8.493 0.576 RESID 33 (G): N 112.098 112.098 109.581 2.517 RESID 33 (G): CA 44.565 44.565 43.627 0.938 RESID 33 (G): H 9.075 9.075 8.556 0.519 RESID 34 (I): N 124.988 124.988 119.402 5.586 RESID 34 (I): HA 4.863 4.863 4.576 0.287 RESID 34 (I): CA 61.053 61.053 60.777 0.276 RESID 34 (I): CB 41.339 41.339 41.965 -0.626 RESID 34 (I): H 9.654 9.654 8.206 1.448 RESID 35 (N): N 129.566 129.566 125.397 4.169 RESID 35 (N): HA 5.102 5.102 4.904 0.198 RESID 35 (N): CA 52.166 52.166 52.216 -0.050 RESID 35 (N): CB 40.191 40.191 39.440 0.751 RESID 35 (N): H 9.013 9.013 9.093 -0.080 RESID 36 (A): N 125.469 125.469 125.464 0.005 RESID 36 (A): HA 5.066 5.066 5.224 -0.158 RESID 36 (A): CA 49.445 49.445 48.935 0.510 RESID 36 (A): CB 19.884 19.884 20.380 -0.496 RESID 36 (A): H 8.205 8.205 7.746 0.459 RESID 37 (P): HA 4.415 4.415 4.620 -0.205 RESID 37 (P): CA 62.961 62.961 62.369 0.592 RESID 37 (P): CB 32.374 32.374 32.769 -0.395 RESID 38 (K): N 121.088 121.088 120.248 0.840 RESID 38 (K): HA 3.794 3.794 4.139 -0.345 RESID 38 (K): CA 58.747 58.747 57.962 0.785 RESID 38 (K): CB 31.857 31.857 32.248 -0.391 RESID 38 (K): H 8.581 8.581 8.628 -0.047 RESID 39 (D): N 113.879 113.879 117.521 -3.642 RESID 39 (D): HA 4.364 4.364 4.559 -0.195 RESID 39 (D): CA 54.027 54.027 55.512 -1.485 RESID 39 (D): CB 39.749 39.749 41.123 -1.374 RESID 39 (D): H 8.164 8.164 8.065 0.099 RESID 40 (V): N 122.755 122.755 115.993 6.762 RESID 40 (V): HA 3.975 3.975 4.413 -0.438 RESID 40 (V): CA 61.937 61.937 60.048 1.889 RESID 40 (V): CB 31.941 31.941 34.416 -2.475 RESID 40 (V): H 8.053 8.053 7.474 0.579 RESID 41 (A): N 133.718 133.718 127.901 5.817 RESID 41 (A): HA 4.445 4.445 4.482 -0.037 RESID 41 (A): CA 52.269 52.269 52.617 -0.348 RESID 41 (A): CB 19.053 19.053 19.463 -0.410 RESID 41 (A): H 8.927 8.927 8.331 0.596 RESID 42 (V): N 125.374 125.374 122.778 2.596 RESID 42 (V): HA 4.384 4.384 4.322 0.062 RESID 42 (V): CA 60.485 60.485 62.425 -1.940 RESID 42 (V): CB 33.636 33.636 33.254 0.382 RESID 42 (V): H 7.899 7.899 7.975 -0.076 RESID 43 (H): N 118.709 118.709 124.854 -6.145 RESID 43 (H): HA 5.505 5.505 5.047 0.458 RESID 43 (H): CA 53.758 53.758 55.231 -1.473 RESID 43 (H): CB 37.671 37.671 32.162 5.509 RESID 43 (H): H 8.580 8.580 8.193 0.387 RESID 44 (R): N 121.721 121.721 121.307 0.414 RESID 44 (R): HA 3.923 3.923 4.462 -0.539 RESID 44 (R): CA 58.392 58.392 55.989 2.403 RESID 44 (R): H 8.396 8.396 8.662 -0.266 RESID 45 (E): N 126.002 126.002 121.062 4.940 RESID 45 (E): HA 4.384 4.384 4.102 0.282 RESID 45 (E): CA 59.792 59.792 59.679 0.113 RESID 45 (E): CB 29.945 29.945 29.411 0.534 RESID 45 (E): H 7.892 7.892 8.999 -1.107 RESID 46 (E): N 118.201 118.201 117.044 1.157 RESID 46 (E): HA 4.212 4.212 4.217 -0.005 RESID 46 (E): CA 58.717 58.717 58.427 0.290 RESID 46 (E): CB 27.031 27.031 28.480 -1.449 RESID 46 (E): H 10.804 10.804 8.978 1.826 RESID 47 (I): N 122.295 122.295 118.606 3.689 RESID 47 (I): HA 3.526 3.526 4.173 -0.647 RESID 47 (I): CA 60.756 60.756 62.396 -1.640 RESID 47 (I): CB 34.770 34.770 40.275 -5.505 RESID 47 (I): H 7.177 7.177 7.352 -0.175 RESID 48 (Y): N 122.359 122.359 122.288 0.071 RESID 48 (Y): HA 3.542 3.542 3.879 -0.337 RESID 48 (Y): CA 62.507 62.507 62.984 -0.477 RESID 48 (Y): CB 39.069 39.069 38.818 0.251 RESID 48 (Y): H 7.949 7.949 8.765 -0.816 RESID 49 (Q): N 115.099 115.099 115.520 -0.421 RESID 49 (Q): HA 3.821 3.821 4.070 -0.249 RESID 49 (Q): CA 58.633 58.633 57.791 0.842 RESID 49 (Q): CB 28.038 28.038 28.810 -0.772 RESID 49 (Q): H 8.597 8.597 7.862 0.735 RESID 50 (R): N 120.635 120.635 117.453 3.182 RESID 50 (R): HA 3.938 3.938 4.235 -0.297 RESID 50 (R): CA 59.616 59.616 57.758 1.859 RESID 50 (R): CB 30.462 30.462 30.647 -0.185 RESID 50 (R): H 7.134 7.134 7.462 -0.328 RESID 51 (I): N 120.637 120.637 120.485 0.152 RESID 51 (I): HA 3.521 3.521 3.703 -0.182 RESID 51 (I): CA 65.010 65.010 64.279 0.731 RESID 51 (I): CB 37.878 37.878 38.119 -0.241 RESID 51 (I): H 7.694 7.694 7.744 -0.050 RESID 52 (Q): N 118.700 118.700 116.641 2.059 RESID 52 (Q): HA 3.768 3.768 3.982 -0.214 RESID 52 (Q): CA 57.616 57.616 56.084 1.532 RESID 52 (Q): CB 28.095 28.095 27.423 0.672 RESID 52 (Q): H 7.910 7.910 7.675 0.235 RESID 53 (A): N 120.010 120.010 120.662 -0.652 RESID 53 (A): HA 4.185 4.185 4.186 -0.001 RESID 53 (A): CA 53.071 53.071 52.771 0.300 RESID 53 (A): CB 18.546 18.546 19.304 -0.758 RESID 53 (A): H 7.554 7.554 7.073 0.481 RESID 54 (G): N 105.898 105.898 104.622 1.276 RESID 54 (G): CA 45.605 45.605 44.838 0.767 RESID 54 (G): H 7.692 7.692 7.774 -0.082 RESID 55 (L): N 120.793 120.793 117.766 3.027 RESID 55 (L): HA 4.352 4.352 5.134 -0.782 RESID 55 (L): CA 54.964 54.964 53.597 1.367 RESID 55 (L): CB 42.006 42.006 43.019 -1.013 RESID 55 (L): H 7.669 7.669 7.752 -0.083 RESID 56 (T): N 114.129 114.129 108.893 5.236 RESID 56 (T): HA 4.278 4.278 4.499 -0.221 RESID 56 (T): CA 61.492 61.492 59.978 1.514 RESID 56 (T): CB 69.957 69.957 70.966 -1.009 RESID 56 (T): H 7.928 7.928 7.776 0.152 RESID 57 (A): N 127.280 127.280 123.485 3.795 RESID 57 (A): HA 4.178 4.178 4.355 -0.177 RESID 57 (A): CA 50.568 50.568 51.549 -0.981 RESID 57 (A): CB 17.738 17.738 18.352 -0.614 RESID 57 (A): H 8.110 8.110 8.315 -0.205 RESID 58 (P): HA 4.279 4.279 4.176 0.103 RESID 58 (P): CA 63.266 63.266 63.589 -0.323 RESID 58 (P): CB 31.983 31.983 31.964 0.019 N HA C CA CB H RESID 3 (I): 7.967 0.656 ----- -0.686 -2.073 2.382 RESID 4 (L): -4.634 -0.210 ----- -1.267 2.394 0.182 RESID 5 (T): 3.053 0.805 ----- 0.501 -0.614 0.839 RESID 6 (R): 4.308 -0.110 ----- 0.861 4.815 1.270 RESID 7 (K): 3.325 0.469 ----- -0.549 -0.324 0.777 RESID 8 (V): -3.343 -0.533 ----- 2.125 0.879 -0.785 RESID 9 (G): 0.497 ----- ----- -0.301 ----- 0.078 RESID 10 (E): -1.635 0.360 ----- -0.278 2.037 -0.054 RESID 11 (S): 0.231 0.661 ----- 0.484 0.459 0.312 RESID 12 (I): 4.299 -0.256 ----- 0.521 0.193 0.385 RESID 13 (N): 4.725 -0.194 ----- 1.469 -0.102 0.919 RESID 14 (I): 1.220 0.009 ----- 0.429 -2.445 -0.358 RESID 15 (G): 2.149 ----- ----- -0.583 ----- 0.550 RESID 16 (D): -0.937 0.245 ----- 0.886 0.653 0.515 RESID 17 (D): -3.642 -0.042 ----- 0.020 -0.937 0.183 RESID 18 (I): -1.103 0.454 ----- -0.439 -2.199 -0.524 RESID 19 (T): 0.704 0.121 ----- -0.577 -0.304 0.771 RESID 20 (I): 1.502 -0.059 ----- -0.144 -1.599 -0.138 RESID 21 (T): 5.021 -0.102 ----- 0.088 -0.270 0.636 RESID 22 (I): -0.638 -0.404 ----- 0.566 -4.188 -0.379 RESID 23 (L): 0.878 0.217 ----- -0.524 -0.013 0.478 RESID 24 (G): 1.772 ----- ----- 0.764 ----- -0.214 RESID 25 (V): 1.670 0.127 ----- 1.668 0.797 0.149 RESID 26 (S): -0.299 0.050 ----- -1.580 -0.163 -0.164 RESID 27 (G): 5.886 ----- ----- 1.847 ----- 0.650 RESID 28 (Q): -0.113 0.143 ----- -1.656 0.468 0.046 RESID 29 (Q): -1.557 0.063 ----- 0.278 -0.439 0.737 RESID 30 (V): 3.992 0.290 ----- -0.597 -0.678 0.809 RESID 31 (R): 2.596 -0.149 ----- 1.577 0.153 -0.003 RESID 32 (I): 8.249 -0.495 ----- 1.128 -1.208 0.576 RESID 33 (G): 2.517 ----- ----- 0.938 ----- 0.519 RESID 34 (I): 5.586 0.287 ----- 0.276 -0.626 1.448 RESID 35 (N): 4.169 0.198 ----- -0.050 0.751 -0.080 RESID 36 (A): 0.005 -0.158 ----- 0.510 -0.496 0.459 RESID 37 (P): ----- -0.205 ----- 0.592 -0.395 ----- RESID 38 (K): 0.840 -0.345 ----- 0.785 -0.391 -0.047 RESID 39 (D): -3.642 -0.195 ----- -1.485 -1.374 0.099 RESID 40 (V): 6.762 -0.438 ----- 1.889 -2.475 0.579 RESID 41 (A): 5.817 -0.037 ----- -0.348 -0.410 0.596 RESID 42 (V): 2.596 0.062 ----- -1.940 0.382 -0.076 RESID 43 (H): -6.145 0.458 ----- -1.473 5.509 0.387 RESID 44 (R): 0.414 -0.539 ----- 2.403 ----- -0.266 RESID 45 (E): 4.940 0.282 ----- 0.113 0.534 -1.107 RESID 46 (E): 1.157 -0.005 ----- 0.290 -1.449 1.826 RESID 47 (I): 3.689 -0.647 ----- -1.640 -5.505 -0.175 RESID 48 (Y): 0.071 -0.337 ----- -0.477 0.251 -0.816 RESID 49 (Q): -0.421 -0.249 ----- 0.842 -0.772 0.735 RESID 50 (R): 3.182 -0.297 ----- 1.859 -0.185 -0.328 RESID 51 (I): 0.152 -0.182 ----- 0.731 -0.241 -0.050 RESID 52 (Q): 2.059 -0.214 ----- 1.532 0.672 0.235 RESID 53 (A): -0.652 -0.001 ----- 0.300 -0.758 0.481 RESID 54 (G): 1.276 ----- ----- 0.767 ----- -0.082 RESID 55 (L): 3.027 -0.782 ----- 1.367 -1.013 -0.083 RESID 56 (T): 5.236 -0.221 ----- 1.514 -1.009 0.152 RESID 57 (A): 3.795 -0.177 ----- -0.981 -0.614 -0.205 RESID 58 (P): ----- 0.103 ----- -0.323 0.019 ----- DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 55 Average Difference: -1.656 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 63 Average Difference: -0.019 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 57 Average Difference: -0.242 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 50 Average Difference: 0.291 +/- 1.733 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 55 Average Difference: -0.272 +/- 0.616 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 126.016 -1.652 RESID 2 (L): HA 4.547 4.547 4.669 -0.122 RESID 2 (L): CA 54.353 54.353 54.562 -0.209 RESID 2 (L): CB 42.514 42.514 42.704 -0.190 RESID 2 (L): H 8.494 8.494 8.345 0.149 RESID 3 (I): N 130.774 130.774 122.892 7.882 RESID 3 (I): HA 5.071 5.071 4.441 0.630 RESID 3 (I): CA 60.083 60.083 60.675 -0.592 RESID 3 (I): CB 37.710 37.710 39.985 -2.275 RESID 3 (I): H 10.676 10.676 8.311 2.365 RESID 4 (L): N 122.204 122.204 125.246 -3.042 RESID 4 (L): HA 4.535 4.535 4.672 -0.137 RESID 4 (L): CA 52.555 52.555 53.753 -1.198 RESID 4 (L): CB 47.177 47.177 44.997 2.180 RESID 4 (L): H 8.587 8.587 8.266 0.321 RESID 5 (T): N 119.940 119.940 116.900 3.040 RESID 5 (T): HA 5.476 5.476 4.688 0.788 RESID 5 (T): CA 61.923 61.923 61.643 0.280 RESID 5 (T): CB 68.963 68.963 69.686 -0.723 RESID 5 (T): H 9.161 9.161 8.281 0.880 RESID 6 (R): N 126.862 126.862 122.886 3.976 RESID 6 (R): HA 5.023 5.023 4.849 0.174 RESID 6 (R): CA 55.325 55.325 54.695 0.630 RESID 6 (R): CB 38.076 38.076 33.524 4.552 RESID 6 (R): H 9.619 9.619 8.445 1.174 RESID 7 (K): N 123.703 123.703 120.226 3.477 RESID 7 (K): HA 5.069 5.069 4.665 0.404 RESID 7 (K): CA 54.427 54.427 54.987 -0.560 RESID 7 (K): CB 34.217 34.217 35.410 -1.194 RESID 7 (K): H 9.450 9.450 8.633 0.817 RESID 8 (V): N 118.617 118.617 121.268 -2.651 RESID 8 (V): HA 3.315 3.315 3.671 -0.356 RESID 8 (V): CA 66.050 66.050 64.197 1.853 RESID 8 (V): CB 31.491 31.491 30.781 0.710 RESID 8 (V): H 7.741 7.741 8.501 -0.760 RESID 9 (G): N 116.069 116.069 115.081 0.988 RESID 9 (G): CA 44.524 44.524 44.670 -0.146 RESID 9 (G): H 9.269 9.269 8.941 0.328 RESID 10 (E): N 119.364 119.364 119.515 -0.151 RESID 10 (E): HA 4.891 4.891 4.829 0.062 RESID 10 (E): CA 55.788 55.788 54.254 1.534 RESID 10 (E): CB 32.873 32.873 32.810 0.063 RESID 10 (E): H 8.426 8.426 7.990 0.435 RESID 11 (S): N 112.510 112.510 113.753 -1.243 RESID 11 (S): HA 5.882 5.882 5.338 0.544 RESID 11 (S): CA 57.997 57.997 57.062 0.935 RESID 11 (S): CB 66.884 66.884 66.365 0.519 RESID 11 (S): H 8.672 8.672 8.392 0.280 RESID 12 (I): N 124.592 124.592 119.695 4.897 RESID 12 (I): HA 4.365 4.365 4.582 -0.217 RESID 12 (I): CA 59.814 59.814 59.204 0.610 RESID 12 (I): CB 42.616 42.616 42.520 0.096 RESID 12 (I): H 9.265 9.265 8.868 0.397 RESID 13 (N): N 126.127 126.127 121.378 4.749 RESID 13 (N): HA 4.947 4.947 5.234 -0.287 RESID 13 (N): CA 53.571 53.571 52.126 1.445 RESID 13 (N): CB 41.491 41.491 41.699 -0.208 RESID 13 (N): H 9.318 9.318 8.378 0.940 RESID 14 (I): N 123.984 123.984 122.975 1.009 RESID 14 (I): HA 4.475 4.475 4.448 0.027 RESID 14 (I): CA 60.582 60.582 60.744 -0.162 RESID 14 (I): CB 38.573 38.573 41.638 -3.064 RESID 14 (I): H 8.392 8.392 8.657 -0.265 RESID 15 (G): N 115.533 115.533 113.156 2.377 RESID 15 (G): CA 45.893 45.893 46.147 -0.254 RESID 15 (G): H 9.148 9.148 8.617 0.531 RESID 16 (D): N 121.039 121.039 123.131 -2.092 RESID 16 (D): HA 4.969 4.969 4.683 0.286 RESID 16 (D): CA 55.256 55.256 54.350 0.906 RESID 16 (D): CB 42.342 42.342 41.474 0.868 RESID 16 (D): H 8.809 8.809 8.406 0.403 RESID 17 (D): N 115.538 115.538 118.399 -2.861 RESID 17 (D): HA 4.749 4.749 4.748 0.001 RESID 17 (D): CA 54.134 54.134 54.382 -0.248 RESID 17 (D): CB 42.578 42.578 42.635 -0.057 RESID 17 (D): H 8.140 8.140 7.854 0.286 RESID 18 (I): N 118.702 118.702 119.742 -1.040 RESID 18 (I): HA 5.239 5.239 4.822 0.417 RESID 18 (I): CA 60.037 60.037 60.723 -0.686 RESID 18 (I): CB 39.755 39.755 41.750 -1.995 RESID 18 (I): H 7.183 7.183 7.641 -0.458 RESID 19 (T): N 122.806 122.806 122.073 0.733 RESID 19 (T): HA 5.110 5.110 5.015 0.095 RESID 19 (T): CA 60.845 60.845 61.399 -0.554 RESID 19 (T): CB 71.703 71.703 72.029 -0.326 RESID 19 (T): H 8.993 8.993 8.199 0.794 RESID 20 (I): N 123.302 123.302 121.839 1.463 RESID 20 (I): HA 4.891 4.891 4.962 -0.071 RESID 20 (I): CA 58.946 58.946 58.962 -0.016 RESID 20 (I): CB 40.382 40.382 41.761 -1.379 RESID 20 (I): H 8.918 8.918 9.088 -0.170 RESID 21 (T): N 123.751 123.751 118.890 4.861 RESID 21 (T): HA 4.837 4.837 4.996 -0.159 RESID 21 (T): CA 61.523 61.523 61.872 -0.349 RESID 21 (T): CB 71.939 71.939 72.403 -0.465 RESID 21 (T): H 9.398 9.398 8.781 0.617 RESID 22 (I): N 125.736 125.736 126.201 -0.465 RESID 22 (I): HA 4.119 4.119 4.564 -0.445 RESID 22 (I): CA 59.111 59.111 58.480 0.631 RESID 22 (I): CB 33.929 33.929 38.307 -4.378 RESID 22 (I): H 8.053 8.053 8.540 -0.487 RESID 23 (L): N 129.499 129.499 128.866 0.633 RESID 23 (L): HA 4.529 4.529 4.322 0.207 RESID 23 (L): CA 55.574 55.574 56.133 -0.559 RESID 23 (L): CB 41.923 41.923 42.032 -0.109 RESID 23 (L): H 8.890 8.890 8.415 0.475 RESID 24 (G): N 104.858 104.858 103.411 1.447 RESID 24 (G): CA 46.001 46.001 45.298 0.703 RESID 24 (G): H 7.565 7.565 7.681 -0.116 RESID 25 (V): N 120.794 120.794 118.667 2.127 RESID 25 (V): HA 4.670 4.670 4.573 0.097 RESID 25 (V): CA 61.459 61.459 60.043 1.416 RESID 25 (V): CB 35.692 35.692 35.554 0.138 RESID 25 (V): H 8.477 8.477 8.275 0.202 RESID 26 (S): N 122.022 122.022 121.710 0.312 RESID 26 (S): HA 4.691 4.691 4.663 0.028 RESID 26 (S): CA 56.322 56.322 58.128 -1.806 RESID 26 (S): CB 63.731 63.731 64.134 -0.403 RESID 26 (S): H 8.619 8.619 8.828 -0.209 RESID 27 (G): N 118.775 118.775 113.408 5.367 RESID 27 (G): CA 47.626 47.626 45.780 1.846 RESID 27 (G): H 8.969 8.969 8.379 0.590 RESID 28 (Q): N 124.390 124.390 124.608 -0.218 RESID 28 (Q): HA 4.324 4.324 4.182 0.142 RESID 28 (Q): CA 54.980 54.980 56.618 -1.638 RESID 28 (Q): CB 29.553 29.553 29.101 0.452 RESID 28 (Q): H 8.761 8.761 8.716 0.045 RESID 29 (Q): N 116.885 116.885 118.430 -1.545 RESID 29 (Q): HA 4.651 4.651 4.587 0.064 RESID 29 (Q): CA 55.364 55.364 55.073 0.291 RESID 29 (Q): CB 31.289 31.289 31.767 -0.478 RESID 29 (Q): H 8.307 8.307 7.575 0.732 RESID 30 (V): N 123.399 123.399 119.441 3.958 RESID 30 (V): HA 4.602 4.602 4.321 0.281 RESID 30 (V): CA 60.710 60.710 61.290 -0.580 RESID 30 (V): CB 34.560 34.560 35.391 -0.831 RESID 30 (V): H 9.103 9.103 8.303 0.800 RESID 31 (R): N 128.722 128.722 126.116 2.606 RESID 31 (R): HA 4.659 4.659 4.816 -0.157 RESID 31 (R): CA 55.755 55.755 54.088 1.667 RESID 31 (R): CB 31.871 31.871 31.967 -0.096 RESID 31 (R): H 8.750 8.750 8.691 0.059 RESID 32 (I): N 127.760 127.760 119.389 8.371 RESID 32 (I): HA 4.652 4.652 5.097 -0.445 RESID 32 (I): CA 59.738 59.738 58.682 1.056 RESID 32 (I): CB 41.082 41.082 42.312 -1.230 RESID 32 (I): H 9.069 9.069 8.489 0.580 RESID 33 (G): N 112.098 112.098 109.502 2.596 RESID 33 (G): CA 44.565 44.565 43.587 0.978 RESID 33 (G): H 9.075 9.075 8.639 0.436 RESID 34 (I): N 124.988 124.988 119.474 5.514 RESID 34 (I): HA 4.863 4.863 4.533 0.330 RESID 34 (I): CA 61.053 61.053 60.795 0.258 RESID 34 (I): CB 41.339 41.339 42.120 -0.781 RESID 34 (I): H 9.654 9.654 8.198 1.456 RESID 35 (N): N 129.566 129.566 125.630 3.936 RESID 35 (N): HA 5.102 5.102 4.935 0.167 RESID 35 (N): CA 52.166 52.166 52.175 -0.008 RESID 35 (N): CB 40.191 40.191 39.269 0.922 RESID 35 (N): H 9.013 9.013 9.022 -0.009 RESID 36 (A): N 125.469 125.469 125.247 0.222 RESID 36 (A): HA 5.066 5.066 5.241 -0.175 RESID 36 (A): CA 49.445 49.445 48.957 0.488 RESID 36 (A): CB 19.884 19.884 20.643 -0.759 RESID 36 (A): H 8.205 8.205 7.629 0.576 RESID 37 (P): HA 4.415 4.415 4.567 -0.152 RESID 37 (P): CA 62.961 62.961 62.302 0.659 RESID 37 (P): CB 32.374 32.374 32.794 -0.420 RESID 38 (K): N 121.088 121.088 119.970 1.118 RESID 38 (K): HA 3.794 3.794 4.144 -0.350 RESID 38 (K): CA 58.747 58.747 57.827 0.920 RESID 38 (K): CB 31.857 31.857 32.069 -0.212 RESID 38 (K): H 8.581 8.581 8.556 0.025 RESID 39 (D): N 113.879 113.879 117.416 -3.537 RESID 39 (D): HA 4.364 4.364 4.534 -0.170 RESID 39 (D): CA 54.027 54.027 55.645 -1.618 RESID 39 (D): CB 39.749 39.749 41.086 -1.337 RESID 39 (D): H 8.164 8.164 8.078 0.086 RESID 40 (V): N 122.755 122.755 115.530 7.225 RESID 40 (V): HA 3.975 3.975 4.413 -0.438 RESID 40 (V): CA 61.937 61.937 60.000 1.937 RESID 40 (V): CB 31.941 31.941 34.576 -2.635 RESID 40 (V): H 8.053 8.053 7.453 0.600 RESID 41 (A): N 133.718 133.718 127.994 5.724 RESID 41 (A): HA 4.445 4.445 4.485 -0.040 RESID 41 (A): CA 52.269 52.269 52.540 -0.271 RESID 41 (A): CB 19.053 19.053 19.443 -0.390 RESID 41 (A): H 8.927 8.927 8.307 0.620 RESID 42 (V): N 125.374 125.374 122.899 2.475 RESID 42 (V): HA 4.384 4.384 4.329 0.055 RESID 42 (V): CA 60.485 60.485 62.327 -1.842 RESID 42 (V): CB 33.636 33.636 33.262 0.374 RESID 42 (V): H 7.899 7.899 8.015 -0.116 RESID 43 (H): N 118.709 118.709 125.238 -6.529 RESID 43 (H): HA 5.505 5.505 4.957 0.548 RESID 43 (H): CA 53.758 53.758 55.209 -1.451 RESID 43 (H): CB 37.671 37.671 32.473 5.198 RESID 43 (H): H 8.580 8.580 8.279 0.301 RESID 44 (R): N 121.721 121.721 121.087 0.634 RESID 44 (R): HA 3.923 3.923 4.327 -0.404 RESID 44 (R): CA 58.392 58.392 56.246 2.146 RESID 44 (R): H 8.396 8.396 8.688 -0.292 RESID 45 (E): N 126.002 126.002 122.346 3.656 RESID 45 (E): HA 4.384 4.384 4.046 0.338 RESID 45 (E): CA 59.792 59.792 59.144 0.648 RESID 45 (E): CB 29.945 29.945 29.178 0.766 RESID 45 (E): H 7.892 7.892 8.997 -1.105 RESID 46 (E): N 118.201 118.201 118.553 -0.352 RESID 46 (E): HA 4.212 4.212 4.218 -0.006 RESID 46 (E): CA 58.717 58.717 58.049 0.668 RESID 46 (E): CB 27.031 27.031 29.458 -2.427 RESID 46 (E): H 10.804 10.804 8.725 2.079 RESID 47 (I): N 122.295 122.295 117.768 4.527 RESID 47 (I): HA 3.526 3.526 4.106 -0.580 RESID 47 (I): CA 60.756 60.756 62.103 -1.347 RESID 47 (I): CB 34.770 34.770 40.488 -5.718 RESID 47 (I): H 7.177 7.177 7.648 -0.471 RESID 48 (Y): N 122.359 122.359 122.121 0.238 RESID 48 (Y): HA 3.542 3.542 3.909 -0.367 RESID 48 (Y): CA 62.507 62.507 63.083 -0.576 RESID 48 (Y): CB 39.069 39.069 38.828 0.242 RESID 48 (Y): H 7.949 7.949 8.876 -0.927 RESID 49 (Q): N 115.099 115.099 115.287 -0.188 RESID 49 (Q): HA 3.821 3.821 4.086 -0.265 RESID 49 (Q): CA 58.633 58.633 57.688 0.945 RESID 49 (Q): CB 28.038 28.038 28.809 -0.771 RESID 49 (Q): H 8.597 8.597 8.140 0.457 RESID 50 (R): N 120.635 120.635 117.475 3.160 RESID 50 (R): HA 3.938 3.938 4.241 -0.303 RESID 50 (R): CA 59.616 59.616 57.743 1.873 RESID 50 (R): CB 30.462 30.462 30.687 -0.225 RESID 50 (R): H 7.134 7.134 7.479 -0.345 RESID 51 (I): N 120.637 120.637 120.457 0.180 RESID 51 (I): HA 3.521 3.521 3.693 -0.172 RESID 51 (I): CA 65.010 65.010 64.305 0.705 RESID 51 (I): CB 37.878 37.878 38.107 -0.229 RESID 51 (I): H 7.694 7.694 7.741 -0.047 RESID 52 (Q): N 118.700 118.700 116.596 2.104 RESID 52 (Q): HA 3.768 3.768 3.986 -0.218 RESID 52 (Q): CA 57.616 57.616 56.065 1.551 RESID 52 (Q): CB 28.095 28.095 27.398 0.697 RESID 52 (Q): H 7.910 7.910 7.632 0.278 RESID 53 (A): N 120.010 120.010 120.792 -0.782 RESID 53 (A): HA 4.185 4.185 4.178 0.007 RESID 53 (A): CA 53.071 53.071 52.836 0.235 RESID 53 (A): CB 18.546 18.546 19.319 -0.773 RESID 53 (A): H 7.554 7.554 7.076 0.478 RESID 54 (G): N 105.898 105.898 104.571 1.327 RESID 54 (G): CA 45.605 45.605 44.834 0.771 RESID 54 (G): H 7.692 7.692 7.783 -0.091 RESID 55 (L): N 120.793 120.793 117.659 3.134 RESID 55 (L): HA 4.352 4.352 5.109 -0.757 RESID 55 (L): CA 54.964 54.964 53.550 1.414 RESID 55 (L): CB 42.006 42.006 42.835 -0.829 RESID 55 (L): H 7.669 7.669 7.780 -0.111 RESID 56 (T): N 114.129 114.129 109.914 4.215 RESID 56 (T): HA 4.278 4.278 4.448 -0.170 RESID 56 (T): CA 61.492 61.492 60.215 1.277 RESID 56 (T): CB 69.957 69.957 70.748 -0.791 RESID 56 (T): H 7.928 7.928 7.868 0.060 RESID 57 (A): N 127.280 127.280 124.155 3.125 RESID 57 (A): HA 4.178 4.178 4.342 -0.164 RESID 57 (A): CA 50.568 50.568 51.706 -1.137 RESID 57 (A): CB 17.738 17.738 18.185 -0.447 RESID 57 (A): H 8.110 8.110 8.177 -0.067 RESID 58 (P): HA 4.279 4.279 4.579 -0.300 RESID 58 (P): CA 63.266 63.266 62.456 0.810 RESID 58 (P): CB 31.983 31.983 32.674 -0.691 N HA C CA CB H RESID 3 (I): 7.882 0.630 ----- -0.592 -2.275 2.365 RESID 4 (L): -3.042 -0.137 ----- -1.198 2.180 0.321 RESID 5 (T): 3.040 0.788 ----- 0.280 -0.723 0.880 RESID 6 (R): 3.976 0.174 ----- 0.630 4.552 1.174 RESID 7 (K): 3.477 0.404 ----- -0.560 -1.194 0.817 RESID 8 (V): -2.651 -0.356 ----- 1.853 0.710 -0.760 RESID 9 (G): 0.988 ----- ----- -0.146 ----- 0.328 RESID 10 (E): -0.151 0.062 ----- 1.534 0.063 0.435 RESID 11 (S): -1.243 0.544 ----- 0.935 0.519 0.280 RESID 12 (I): 4.897 -0.217 ----- 0.610 0.096 0.397 RESID 13 (N): 4.749 -0.287 ----- 1.445 -0.208 0.940 RESID 14 (I): 1.009 0.027 ----- -0.162 -3.064 -0.265 RESID 15 (G): 2.377 ----- ----- -0.254 ----- 0.531 RESID 16 (D): -2.092 0.286 ----- 0.906 0.868 0.403 RESID 17 (D): -2.861 0.001 ----- -0.248 -0.057 0.286 RESID 18 (I): -1.040 0.417 ----- -0.686 -1.995 -0.458 RESID 19 (T): 0.733 0.095 ----- -0.554 -0.326 0.794 RESID 20 (I): 1.463 -0.071 ----- -0.016 -1.379 -0.170 RESID 21 (T): 4.861 -0.159 ----- -0.349 -0.465 0.617 RESID 22 (I): -0.465 -0.445 ----- 0.631 -4.378 -0.487 RESID 23 (L): 0.633 0.207 ----- -0.559 -0.109 0.475 RESID 24 (G): 1.447 ----- ----- 0.703 ----- -0.116 RESID 25 (V): 2.127 0.097 ----- 1.416 0.138 0.202 RESID 26 (S): 0.312 0.028 ----- -1.806 -0.403 -0.209 RESID 27 (G): 5.367 ----- ----- 1.846 ----- 0.590 RESID 28 (Q): -0.218 0.142 ----- -1.638 0.452 0.045 RESID 29 (Q): -1.545 0.064 ----- 0.291 -0.478 0.732 RESID 30 (V): 3.958 0.281 ----- -0.580 -0.831 0.800 RESID 31 (R): 2.606 -0.157 ----- 1.667 -0.096 0.059 RESID 32 (I): 8.371 -0.445 ----- 1.056 -1.230 0.580 RESID 33 (G): 2.596 ----- ----- 0.978 ----- 0.436 RESID 34 (I): 5.514 0.330 ----- 0.258 -0.781 1.456 RESID 35 (N): 3.936 0.167 ----- -0.008 0.922 -0.009 RESID 36 (A): 0.222 -0.175 ----- 0.488 -0.759 0.576 RESID 37 (P): ----- -0.152 ----- 0.659 -0.420 ----- RESID 38 (K): 1.118 -0.350 ----- 0.920 -0.212 0.025 RESID 39 (D): -3.537 -0.170 ----- -1.618 -1.337 0.086 RESID 40 (V): 7.225 -0.438 ----- 1.937 -2.635 0.600 RESID 41 (A): 5.724 -0.040 ----- -0.271 -0.390 0.620 RESID 42 (V): 2.475 0.055 ----- -1.842 0.374 -0.116 RESID 43 (H): -6.529 0.548 ----- -1.451 5.198 0.301 RESID 44 (R): 0.634 -0.404 ----- 2.146 ----- -0.292 RESID 45 (E): 3.656 0.338 ----- 0.648 0.766 -1.105 RESID 46 (E): -0.352 -0.006 ----- 0.668 -2.427 2.079 RESID 47 (I): 4.527 -0.580 ----- -1.347 -5.718 -0.471 RESID 48 (Y): 0.238 -0.367 ----- -0.576 0.242 -0.927 RESID 49 (Q): -0.188 -0.265 ----- 0.945 -0.771 0.457 RESID 50 (R): 3.160 -0.303 ----- 1.873 -0.225 -0.345 RESID 51 (I): 0.180 -0.172 ----- 0.705 -0.229 -0.047 RESID 52 (Q): 2.104 -0.218 ----- 1.551 0.697 0.278 RESID 53 (A): -0.782 0.007 ----- 0.235 -0.773 0.478 RESID 54 (G): 1.327 ----- ----- 0.771 ----- -0.091 RESID 55 (L): 3.134 -0.757 ----- 1.414 -0.829 -0.111 RESID 56 (T): 4.215 -0.170 ----- 1.277 -0.791 0.060 RESID 57 (A): 3.125 -0.164 ----- -1.137 -0.447 -0.067 RESID 58 (P): ----- -0.300 ----- 0.810 -0.691 ----- DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 55 Average Difference: -1.655 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 63 Average Difference: -0.013 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 57 Average Difference: -0.286 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 50 Average Difference: 0.421 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 55 Average Difference: -0.284 +/- 0.627 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 126.305 -1.941 RESID 2 (L): HA 4.547 4.547 4.780 -0.233 RESID 2 (L): CA 54.353 54.353 54.406 -0.053 RESID 2 (L): CB 42.514 42.514 42.572 -0.058 RESID 2 (L): H 8.494 8.494 8.408 0.086 RESID 3 (I): N 130.774 130.774 123.820 6.954 RESID 3 (I): HA 5.071 5.071 4.322 0.749 RESID 3 (I): CA 60.083 60.083 60.937 -0.854 RESID 3 (I): CB 37.710 37.710 39.378 -1.668 RESID 3 (I): H 10.676 10.676 8.329 2.347 RESID 4 (L): N 122.204 122.204 127.317 -5.113 RESID 4 (L): HA 4.535 4.535 4.782 -0.247 RESID 4 (L): CA 52.555 52.555 53.601 -1.046 RESID 4 (L): CB 47.177 47.177 44.325 2.852 RESID 4 (L): H 8.587 8.587 8.383 0.204 RESID 5 (T): N 119.940 119.940 117.296 2.644 RESID 5 (T): HA 5.476 5.476 4.669 0.807 RESID 5 (T): CA 61.923 61.923 61.667 0.256 RESID 5 (T): CB 68.963 68.963 69.590 -0.627 RESID 5 (T): H 9.161 9.161 8.242 0.919 RESID 6 (R): N 126.862 126.862 122.830 4.032 RESID 6 (R): HA 5.023 5.023 4.964 0.059 RESID 6 (R): CA 55.325 55.325 54.735 0.590 RESID 6 (R): CB 38.076 38.076 33.601 4.475 RESID 6 (R): H 9.619 9.619 8.409 1.210 RESID 7 (K): N 123.703 123.703 120.025 3.678 RESID 7 (K): HA 5.069 5.069 4.685 0.384 RESID 7 (K): CA 54.427 54.427 54.878 -0.451 RESID 7 (K): CB 34.217 34.217 35.428 -1.212 RESID 7 (K): H 9.450 9.450 8.915 0.535 RESID 8 (V): N 118.617 118.617 120.654 -2.037 RESID 8 (V): HA 3.315 3.315 3.667 -0.352 RESID 8 (V): CA 66.050 66.050 64.242 1.808 RESID 8 (V): CB 31.491 31.491 30.702 0.789 RESID 8 (V): H 7.741 7.741 8.487 -0.746 RESID 9 (G): N 116.069 116.069 115.145 0.924 RESID 9 (G): CA 44.524 44.524 44.672 -0.149 RESID 9 (G): H 9.269 9.269 8.811 0.458 RESID 10 (E): N 119.364 119.364 119.716 -0.352 RESID 10 (E): HA 4.891 4.891 4.805 0.086 RESID 10 (E): CA 55.788 55.788 54.331 1.457 RESID 10 (E): CB 32.873 32.873 33.022 -0.149 RESID 10 (E): H 8.426 8.426 7.988 0.438 RESID 11 (S): N 112.510 112.510 113.295 -0.785 RESID 11 (S): HA 5.882 5.882 5.287 0.595 RESID 11 (S): CA 57.997 57.997 57.110 0.887 RESID 11 (S): CB 66.884 66.884 66.045 0.839 RESID 11 (S): H 8.672 8.672 8.347 0.325 RESID 12 (I): N 124.592 124.592 119.394 5.198 RESID 12 (I): HA 4.365 4.365 4.567 -0.202 RESID 12 (I): CA 59.814 59.814 59.137 0.677 RESID 12 (I): CB 42.616 42.616 42.535 0.081 RESID 12 (I): H 9.265 9.265 8.806 0.459 RESID 13 (N): N 126.127 126.127 121.296 4.831 RESID 13 (N): HA 4.947 4.947 5.058 -0.111 RESID 13 (N): CA 53.571 53.571 52.272 1.299 RESID 13 (N): CB 41.491 41.491 41.865 -0.374 RESID 13 (N): H 9.318 9.318 8.370 0.948 RESID 14 (I): N 123.984 123.984 123.269 0.715 RESID 14 (I): HA 4.475 4.475 4.448 0.027 RESID 14 (I): CA 60.582 60.582 60.419 0.163 RESID 14 (I): CB 38.573 38.573 40.845 -2.272 RESID 14 (I): H 8.392 8.392 8.801 -0.409 RESID 15 (G): N 115.533 115.533 113.206 2.327 RESID 15 (G): CA 45.893 45.893 46.214 -0.321 RESID 15 (G): H 9.148 9.148 8.595 0.553 RESID 16 (D): N 121.039 121.039 119.257 1.782 RESID 16 (D): HA 4.969 4.969 4.563 0.406 RESID 16 (D): CA 55.256 55.256 54.788 0.468 RESID 16 (D): CB 42.342 42.342 40.963 1.379 RESID 16 (D): H 8.809 8.809 7.875 0.934 RESID 17 (D): N 115.538 115.538 114.066 1.472 RESID 17 (D): HA 4.749 4.749 4.443 0.306 RESID 17 (D): CA 54.134 54.134 54.730 -0.597 RESID 17 (D): CB 42.578 42.578 39.361 3.217 RESID 17 (D): H 8.140 8.140 7.869 0.271 RESID 18 (I): N 118.702 118.702 118.416 0.286 RESID 18 (I): HA 5.239 5.239 4.983 0.256 RESID 18 (I): CA 60.037 60.037 60.305 -0.268 RESID 18 (I): CB 39.755 39.755 42.586 -2.830 RESID 18 (I): H 7.183 7.183 8.579 -1.396 RESID 19 (T): N 122.806 122.806 120.285 2.521 RESID 19 (T): HA 5.110 5.110 4.987 0.123 RESID 19 (T): CA 60.845 60.845 61.388 -0.543 RESID 19 (T): CB 71.703 71.703 71.865 -0.161 RESID 19 (T): H 8.993 8.993 8.328 0.665 RESID 20 (I): N 123.302 123.302 121.481 1.821 RESID 20 (I): HA 4.891 4.891 4.944 -0.053 RESID 20 (I): CA 58.946 58.946 59.021 -0.075 RESID 20 (I): CB 40.382 40.382 41.967 -1.585 RESID 20 (I): H 8.918 8.918 9.083 -0.165 RESID 21 (T): N 123.751 123.751 118.584 5.167 RESID 21 (T): HA 4.837 4.837 4.995 -0.158 RESID 21 (T): CA 61.523 61.523 61.416 0.106 RESID 21 (T): CB 71.939 71.939 72.236 -0.297 RESID 21 (T): H 9.398 9.398 8.763 0.635 RESID 22 (I): N 125.736 125.736 126.096 -0.360 RESID 22 (I): HA 4.119 4.119 4.513 -0.394 RESID 22 (I): CA 59.111 59.111 58.624 0.487 RESID 22 (I): CB 33.929 33.929 38.394 -4.465 RESID 22 (I): H 8.053 8.053 8.504 -0.451 RESID 23 (L): N 129.499 129.499 128.980 0.519 RESID 23 (L): HA 4.529 4.529 4.355 0.174 RESID 23 (L): CA 55.574 55.574 55.996 -0.422 RESID 23 (L): CB 41.923 41.923 42.041 -0.117 RESID 23 (L): H 8.890 8.890 8.421 0.469 RESID 24 (G): N 104.858 104.858 103.578 1.280 RESID 24 (G): CA 46.001 46.001 45.311 0.690 RESID 24 (G): H 7.565 7.565 7.676 -0.111 RESID 25 (V): N 120.794 120.794 118.795 1.999 RESID 25 (V): HA 4.670 4.670 4.542 0.128 RESID 25 (V): CA 61.459 61.459 60.151 1.308 RESID 25 (V): CB 35.692 35.692 35.348 0.344 RESID 25 (V): H 8.477 8.477 8.318 0.159 RESID 26 (S): N 122.022 122.022 122.651 -0.629 RESID 26 (S): HA 4.691 4.691 4.697 -0.006 RESID 26 (S): CA 56.322 56.322 57.912 -1.590 RESID 26 (S): CB 63.731 63.731 63.913 -0.182 RESID 26 (S): H 8.619 8.619 8.805 -0.186 RESID 27 (G): N 118.775 118.775 112.575 6.200 RESID 27 (G): CA 47.626 47.626 45.568 2.058 RESID 27 (G): H 8.969 8.969 8.190 0.779 RESID 28 (Q): N 124.390 124.390 124.486 -0.096 RESID 28 (Q): HA 4.324 4.324 4.249 0.075 RESID 28 (Q): CA 54.980 54.980 56.476 -1.496 RESID 28 (Q): CB 29.553 29.553 28.938 0.615 RESID 28 (Q): H 8.761 8.761 8.643 0.118 RESID 29 (Q): N 116.885 116.885 118.382 -1.497 RESID 29 (Q): HA 4.651 4.651 4.616 0.035 RESID 29 (Q): CA 55.364 55.364 55.122 0.242 RESID 29 (Q): CB 31.289 31.289 31.806 -0.517 RESID 29 (Q): H 8.307 8.307 7.504 0.803 RESID 30 (V): N 123.399 123.399 119.725 3.674 RESID 30 (V): HA 4.602 4.602 4.273 0.329 RESID 30 (V): CA 60.710 60.710 61.178 -0.468 RESID 30 (V): CB 34.560 34.560 35.132 -0.572 RESID 30 (V): H 9.103 9.103 8.339 0.764 RESID 31 (R): N 128.722 128.722 126.237 2.485 RESID 31 (R): HA 4.659 4.659 4.821 -0.162 RESID 31 (R): CA 55.755 55.755 54.181 1.574 RESID 31 (R): CB 31.871 31.871 31.844 0.027 RESID 31 (R): H 8.750 8.750 8.660 0.090 RESID 32 (I): N 127.760 127.760 119.290 8.470 RESID 32 (I): HA 4.652 4.652 5.120 -0.468 RESID 32 (I): CA 59.738 59.738 58.691 1.046 RESID 32 (I): CB 41.082 41.082 42.322 -1.240 RESID 32 (I): H 9.069 9.069 8.510 0.559 RESID 33 (G): N 112.098 112.098 109.227 2.871 RESID 33 (G): CA 44.565 44.565 43.726 0.839 RESID 33 (G): H 9.075 9.075 8.606 0.469 RESID 34 (I): N 124.988 124.988 119.005 5.983 RESID 34 (I): HA 4.863 4.863 4.609 0.254 RESID 34 (I): CA 61.053 61.053 60.700 0.353 RESID 34 (I): CB 41.339 41.339 41.933 -0.594 RESID 34 (I): H 9.654 9.654 8.248 1.406 RESID 35 (N): N 129.566 129.566 124.715 4.851 RESID 35 (N): HA 5.102 5.102 4.978 0.124 RESID 35 (N): CA 52.166 52.166 52.690 -0.524 RESID 35 (N): CB 40.191 40.191 39.038 1.153 RESID 35 (N): H 9.013 9.013 9.008 0.005 RESID 36 (A): N 125.469 125.469 123.790 1.679 RESID 36 (A): HA 5.066 5.066 4.961 0.105 RESID 36 (A): CA 49.445 49.445 48.915 0.530 RESID 36 (A): CB 19.884 19.884 20.498 -0.615 RESID 36 (A): H 8.205 8.205 7.866 0.339 RESID 37 (P): HA 4.415 4.415 4.549 -0.134 RESID 37 (P): CA 62.961 62.961 62.404 0.557 RESID 37 (P): CB 32.374 32.374 32.693 -0.319 RESID 38 (K): N 121.088 121.088 120.553 0.535 RESID 38 (K): HA 3.794 3.794 4.145 -0.351 RESID 38 (K): CA 58.747 58.747 57.875 0.872 RESID 38 (K): CB 31.857 31.857 32.086 -0.229 RESID 38 (K): H 8.581 8.581 8.543 0.038 RESID 39 (D): N 113.879 113.879 117.501 -3.622 RESID 39 (D): HA 4.364 4.364 4.561 -0.197 RESID 39 (D): CA 54.027 54.027 55.487 -1.460 RESID 39 (D): CB 39.749 39.749 41.135 -1.386 RESID 39 (D): H 8.164 8.164 8.056 0.108 RESID 40 (V): N 122.755 122.755 116.098 6.657 RESID 40 (V): HA 3.975 3.975 4.412 -0.437 RESID 40 (V): CA 61.937 61.937 60.022 1.915 RESID 40 (V): CB 31.941 31.941 34.389 -2.448 RESID 40 (V): H 8.053 8.053 7.485 0.568 RESID 41 (A): N 133.718 133.718 127.805 5.913 RESID 41 (A): HA 4.445 4.445 4.389 0.056 RESID 41 (A): CA 52.269 52.269 52.493 -0.224 RESID 41 (A): CB 19.053 19.053 19.253 -0.200 RESID 41 (A): H 8.927 8.927 8.195 0.732 RESID 42 (V): N 125.374 125.374 124.414 0.960 RESID 42 (V): HA 4.384 4.384 4.437 -0.053 RESID 42 (V): CA 60.485 60.485 62.987 -2.502 RESID 42 (V): CB 33.636 33.636 33.462 0.174 RESID 42 (V): H 7.899 7.899 8.691 -0.792 RESID 43 (H): N 118.709 118.709 124.990 -6.281 RESID 43 (H): HA 5.505 5.505 5.068 0.437 RESID 43 (H): CA 53.758 53.758 54.871 -1.113 RESID 43 (H): CB 37.671 37.671 33.075 4.596 RESID 43 (H): H 8.580 8.580 8.626 -0.046 RESID 44 (R): N 121.721 121.721 120.596 1.125 RESID 44 (R): HA 3.923 3.923 4.577 -0.654 RESID 44 (R): CA 58.392 58.392 54.672 3.720 RESID 44 (R): H 8.396 8.396 8.866 -0.470 RESID 45 (E): N 126.002 126.002 122.869 3.133 RESID 45 (E): HA 4.384 4.384 4.042 0.342 RESID 45 (E): CA 59.792 59.792 59.194 0.598 RESID 45 (E): CB 29.945 29.945 28.901 1.044 RESID 45 (E): H 7.892 7.892 8.884 -0.992 RESID 46 (E): N 118.201 118.201 117.901 0.300 RESID 46 (E): HA 4.212 4.212 4.241 -0.029 RESID 46 (E): CA 58.717 58.717 58.138 0.579 RESID 46 (E): CB 27.031 27.031 29.107 -2.076 RESID 46 (E): H 10.804 10.804 8.793 2.011 RESID 47 (I): N 122.295 122.295 117.889 4.406 RESID 47 (I): HA 3.526 3.526 4.163 -0.637 RESID 47 (I): CA 60.756 60.756 61.992 -1.236 RESID 47 (I): CB 34.770 34.770 40.424 -5.654 RESID 47 (I): H 7.177 7.177 7.915 -0.738 RESID 48 (Y): N 122.359 122.359 122.875 -0.516 RESID 48 (Y): HA 3.542 3.542 3.956 -0.414 RESID 48 (Y): CA 62.507 62.507 62.279 0.228 RESID 48 (Y): CB 39.069 39.069 38.715 0.354 RESID 48 (Y): H 7.949 7.949 8.757 -0.808 RESID 49 (Q): N 115.099 115.099 115.460 -0.361 RESID 49 (Q): HA 3.821 3.821 4.075 -0.254 RESID 49 (Q): CA 58.633 58.633 57.674 0.959 RESID 49 (Q): CB 28.038 28.038 28.786 -0.748 RESID 49 (Q): H 8.597 8.597 8.068 0.529 RESID 50 (R): N 120.635 120.635 117.559 3.076 RESID 50 (R): HA 3.938 3.938 4.241 -0.303 RESID 50 (R): CA 59.616 59.616 57.844 1.772 RESID 50 (R): CB 30.462 30.462 30.729 -0.267 RESID 50 (R): H 7.134 7.134 7.641 -0.507 RESID 51 (I): N 120.637 120.637 120.302 0.335 RESID 51 (I): HA 3.521 3.521 3.702 -0.181 RESID 51 (I): CA 65.010 65.010 64.240 0.770 RESID 51 (I): CB 37.878 37.878 38.052 -0.174 RESID 51 (I): H 7.694 7.694 7.407 0.287 RESID 52 (Q): N 118.700 118.700 116.556 2.144 RESID 52 (Q): HA 3.768 3.768 3.986 -0.218 RESID 52 (Q): CA 57.616 57.616 56.031 1.585 RESID 52 (Q): CB 28.095 28.095 27.380 0.715 RESID 52 (Q): H 7.910 7.910 7.584 0.326 RESID 53 (A): N 120.010 120.010 120.874 -0.864 RESID 53 (A): HA 4.185 4.185 4.180 0.005 RESID 53 (A): CA 53.071 53.071 52.837 0.234 RESID 53 (A): CB 18.546 18.546 19.310 -0.764 RESID 53 (A): H 7.554 7.554 7.114 0.440 RESID 54 (G): N 105.898 105.898 104.586 1.312 RESID 54 (G): CA 45.605 45.605 44.824 0.781 RESID 54 (G): H 7.692 7.692 7.779 -0.087 RESID 55 (L): N 120.793 120.793 117.680 3.113 RESID 55 (L): HA 4.352 4.352 5.112 -0.760 RESID 55 (L): CA 54.964 54.964 53.539 1.425 RESID 55 (L): CB 42.006 42.006 42.819 -0.812 RESID 55 (L): H 7.669 7.669 7.787 -0.118 RESID 56 (T): N 114.129 114.129 109.906 4.223 RESID 56 (T): HA 4.278 4.278 4.453 -0.175 RESID 56 (T): CA 61.492 61.492 60.257 1.235 RESID 56 (T): CB 69.957 69.957 70.721 -0.764 RESID 56 (T): H 7.928 7.928 7.870 0.058 RESID 57 (A): N 127.280 127.280 124.078 3.202 RESID 57 (A): HA 4.178 4.178 4.367 -0.189 RESID 57 (A): CA 50.568 50.568 51.708 -1.140 RESID 57 (A): CB 17.738 17.738 18.154 -0.416 RESID 57 (A): H 8.110 8.110 8.197 -0.087 RESID 58 (P): HA 4.279 4.279 4.530 -0.251 RESID 58 (P): CA 63.266 63.266 62.533 0.733 RESID 58 (P): CB 31.983 31.983 32.579 -0.596 N HA C CA CB H RESID 3 (I): 6.954 0.749 ----- -0.854 -1.668 2.347 RESID 4 (L): -5.113 -0.247 ----- -1.046 2.852 0.204 RESID 5 (T): 2.644 0.807 ----- 0.256 -0.627 0.919 RESID 6 (R): 4.032 0.059 ----- 0.590 4.475 1.210 RESID 7 (K): 3.678 0.384 ----- -0.451 -1.212 0.535 RESID 8 (V): -2.037 -0.352 ----- 1.808 0.789 -0.746 RESID 9 (G): 0.924 ----- ----- -0.149 ----- 0.458 RESID 10 (E): -0.352 0.086 ----- 1.457 -0.149 0.438 RESID 11 (S): -0.785 0.595 ----- 0.887 0.839 0.325 RESID 12 (I): 5.198 -0.202 ----- 0.677 0.081 0.459 RESID 13 (N): 4.831 -0.111 ----- 1.299 -0.374 0.948 RESID 14 (I): 0.715 0.027 ----- 0.163 -2.272 -0.409 RESID 15 (G): 2.327 ----- ----- -0.321 ----- 0.553 RESID 16 (D): 1.782 0.406 ----- 0.468 1.379 0.934 RESID 17 (D): 1.472 0.306 ----- -0.597 3.217 0.271 RESID 18 (I): 0.286 0.256 ----- -0.268 -2.830 -1.396 RESID 19 (T): 2.521 0.123 ----- -0.543 -0.161 0.665 RESID 20 (I): 1.821 -0.053 ----- -0.075 -1.585 -0.165 RESID 21 (T): 5.167 -0.158 ----- 0.106 -0.297 0.635 RESID 22 (I): -0.360 -0.394 ----- 0.487 -4.465 -0.451 RESID 23 (L): 0.519 0.174 ----- -0.422 -0.117 0.469 RESID 24 (G): 1.280 ----- ----- 0.690 ----- -0.111 RESID 25 (V): 1.999 0.128 ----- 1.308 0.344 0.159 RESID 26 (S): -0.629 -0.006 ----- -1.590 -0.182 -0.186 RESID 27 (G): 6.200 ----- ----- 2.058 ----- 0.779 RESID 28 (Q): -0.096 0.075 ----- -1.496 0.615 0.118 RESID 29 (Q): -1.497 0.035 ----- 0.242 -0.517 0.803 RESID 30 (V): 3.674 0.329 ----- -0.468 -0.572 0.764 RESID 31 (R): 2.485 -0.162 ----- 1.574 0.027 0.090 RESID 32 (I): 8.470 -0.468 ----- 1.046 -1.240 0.559 RESID 33 (G): 2.871 ----- ----- 0.839 ----- 0.469 RESID 34 (I): 5.983 0.254 ----- 0.353 -0.594 1.406 RESID 35 (N): 4.851 0.124 ----- -0.524 1.153 0.005 RESID 36 (A): 1.679 0.105 ----- 0.530 -0.615 0.339 RESID 37 (P): ----- -0.134 ----- 0.557 -0.319 ----- RESID 38 (K): 0.535 -0.351 ----- 0.872 -0.229 0.038 RESID 39 (D): -3.622 -0.197 ----- -1.460 -1.386 0.108 RESID 40 (V): 6.657 -0.437 ----- 1.915 -2.448 0.568 RESID 41 (A): 5.913 0.056 ----- -0.224 -0.200 0.732 RESID 42 (V): 0.960 -0.053 ----- -2.502 0.174 -0.792 RESID 43 (H): -6.281 0.437 ----- -1.113 4.596 -0.046 RESID 44 (R): 1.125 -0.654 ----- 3.720 ----- -0.470 RESID 45 (E): 3.133 0.342 ----- 0.598 1.044 -0.992 RESID 46 (E): 0.300 -0.029 ----- 0.579 -2.076 2.011 RESID 47 (I): 4.406 -0.637 ----- -1.236 -5.654 -0.738 RESID 48 (Y): -0.516 -0.414 ----- 0.228 0.354 -0.808 RESID 49 (Q): -0.361 -0.254 ----- 0.959 -0.748 0.529 RESID 50 (R): 3.076 -0.303 ----- 1.772 -0.267 -0.507 RESID 51 (I): 0.335 -0.181 ----- 0.770 -0.174 0.287 RESID 52 (Q): 2.144 -0.218 ----- 1.585 0.715 0.326 RESID 53 (A): -0.864 0.005 ----- 0.234 -0.764 0.440 RESID 54 (G): 1.312 ----- ----- 0.781 ----- -0.087 RESID 55 (L): 3.113 -0.760 ----- 1.425 -0.812 -0.118 RESID 56 (T): 4.223 -0.175 ----- 1.235 -0.764 0.058 RESID 57 (A): 3.202 -0.189 ----- -1.140 -0.416 -0.087 RESID 58 (P): ----- -0.251 ----- 0.733 -0.596 ----- DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 55 Average Difference: -1.824 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 63 Average Difference: -0.011 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 57 Average Difference: -0.321 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 50 Average Difference: 0.275 +/- 1.770 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 55 Average Difference: -0.253 +/- 0.679 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.735 -1.371 RESID 2 (L): HA 4.547 4.547 4.674 -0.127 RESID 2 (L): CA 54.353 54.353 54.520 -0.167 RESID 2 (L): CB 42.514 42.514 42.548 -0.034 RESID 2 (L): H 8.494 8.494 8.341 0.153 RESID 3 (I): N 130.774 130.774 123.431 7.343 RESID 3 (I): HA 5.071 5.071 4.453 0.618 RESID 3 (I): CA 60.083 60.083 60.943 -0.860 RESID 3 (I): CB 37.710 37.710 40.062 -2.353 RESID 3 (I): H 10.676 10.676 8.341 2.335 RESID 4 (L): N 122.204 122.204 125.900 -3.696 RESID 4 (L): HA 4.535 4.535 4.799 -0.264 RESID 4 (L): CA 52.555 52.555 54.111 -1.556 RESID 4 (L): CB 47.177 47.177 44.869 2.308 RESID 4 (L): H 8.587 8.587 8.264 0.323 RESID 5 (T): N 119.940 119.940 115.594 4.346 RESID 5 (T): HA 5.476 5.476 4.889 0.587 RESID 5 (T): CA 61.923 61.923 61.549 0.374 RESID 5 (T): CB 68.963 68.963 70.654 -1.691 RESID 5 (T): H 9.161 9.161 8.116 1.045 RESID 6 (R): N 126.862 126.862 123.238 3.624 RESID 6 (R): HA 5.023 5.023 4.646 0.377 RESID 6 (R): CA 55.325 55.325 54.962 0.362 RESID 6 (R): CB 38.076 38.076 33.179 4.897 RESID 6 (R): H 9.619 9.619 8.491 1.128 RESID 7 (K): N 123.703 123.703 121.012 2.691 RESID 7 (K): HA 5.069 5.069 4.575 0.494 RESID 7 (K): CA 54.427 54.427 54.988 -0.561 RESID 7 (K): CB 34.217 34.217 34.992 -0.776 RESID 7 (K): H 9.450 9.450 8.522 0.928 RESID 8 (V): N 118.617 118.617 122.307 -3.690 RESID 8 (V): HA 3.315 3.315 3.699 -0.384 RESID 8 (V): CA 66.050 66.050 64.364 1.686 RESID 8 (V): CB 31.491 31.491 30.216 1.275 RESID 8 (V): H 7.741 7.741 8.545 -0.804 RESID 9 (G): N 116.069 116.069 116.690 -0.621 RESID 9 (G): CA 44.524 44.524 44.786 -0.262 RESID 9 (G): H 9.269 9.269 9.143 0.126 RESID 10 (E): N 119.364 119.364 121.105 -1.741 RESID 10 (E): HA 4.891 4.891 4.656 0.235 RESID 10 (E): CA 55.788 55.788 55.632 0.156 RESID 10 (E): CB 32.873 32.873 31.195 1.677 RESID 10 (E): H 8.426 8.426 8.351 0.075 RESID 11 (S): N 112.510 112.510 112.825 -0.315 RESID 11 (S): HA 5.882 5.882 5.252 0.630 RESID 11 (S): CA 57.997 57.997 57.193 0.804 RESID 11 (S): CB 66.884 66.884 66.472 0.412 RESID 11 (S): H 8.672 8.672 8.282 0.390 RESID 12 (I): N 124.592 124.592 119.969 4.623 RESID 12 (I): HA 4.365 4.365 4.499 -0.134 RESID 12 (I): CA 59.814 59.814 59.350 0.464 RESID 12 (I): CB 42.616 42.616 42.416 0.200 RESID 12 (I): H 9.265 9.265 8.926 0.339 RESID 13 (N): N 126.127 126.127 120.593 5.534 RESID 13 (N): HA 4.947 4.947 5.267 -0.320 RESID 13 (N): CA 53.571 53.571 52.601 0.970 RESID 13 (N): CB 41.491 41.491 41.995 -0.504 RESID 13 (N): H 9.318 9.318 8.492 0.826 RESID 14 (I): N 123.984 123.984 120.796 3.188 RESID 14 (I): HA 4.475 4.475 4.476 -0.001 RESID 14 (I): CA 60.582 60.582 60.629 -0.047 RESID 14 (I): CB 38.573 38.573 41.783 -3.210 RESID 14 (I): H 8.392 8.392 8.578 -0.186 RESID 15 (G): N 115.533 115.533 112.243 3.290 RESID 15 (G): CA 45.893 45.893 46.456 -0.562 RESID 15 (G): H 9.148 9.148 8.601 0.547 RESID 16 (D): N 121.039 121.039 121.680 -0.641 RESID 16 (D): HA 4.969 4.969 4.736 0.234 RESID 16 (D): CA 55.256 55.256 54.399 0.857 RESID 16 (D): CB 42.342 42.342 41.400 0.942 RESID 16 (D): H 8.809 8.809 8.265 0.544 RESID 17 (D): N 115.538 115.538 118.933 -3.395 RESID 17 (D): HA 4.749 4.749 4.786 -0.037 RESID 17 (D): CA 54.134 54.134 54.115 0.018 RESID 17 (D): CB 42.578 42.578 43.772 -1.194 RESID 17 (D): H 8.140 8.140 8.022 0.118 RESID 18 (I): N 118.702 118.702 120.585 -1.883 RESID 18 (I): HA 5.239 5.239 4.654 0.585 RESID 18 (I): CA 60.037 60.037 60.394 -0.357 RESID 18 (I): CB 39.755 39.755 41.017 -1.262 RESID 18 (I): H 7.183 7.183 7.699 -0.516 RESID 19 (T): N 122.806 122.806 122.796 0.010 RESID 19 (T): HA 5.110 5.110 4.971 0.139 RESID 19 (T): CA 60.845 60.845 61.477 -0.632 RESID 19 (T): CB 71.703 71.703 71.925 -0.222 RESID 19 (T): H 8.993 8.993 8.095 0.898 RESID 20 (I): N 123.302 123.302 122.621 0.681 RESID 20 (I): HA 4.891 4.891 4.930 -0.039 RESID 20 (I): CA 58.946 58.946 58.881 0.065 RESID 20 (I): CB 40.382 40.382 41.680 -1.298 RESID 20 (I): H 8.918 8.918 9.064 -0.146 RESID 21 (T): N 123.751 123.751 118.955 4.796 RESID 21 (T): HA 4.837 4.837 4.937 -0.100 RESID 21 (T): CA 61.523 61.523 61.447 0.076 RESID 21 (T): CB 71.939 71.939 72.263 -0.323 RESID 21 (T): H 9.398 9.398 8.718 0.680 RESID 22 (I): N 125.736 125.736 126.146 -0.410 RESID 22 (I): HA 4.119 4.119 4.517 -0.398 RESID 22 (I): CA 59.111 59.111 58.609 0.502 RESID 22 (I): CB 33.929 33.929 38.402 -4.473 RESID 22 (I): H 8.053 8.053 8.410 -0.357 RESID 23 (L): N 129.499 129.499 129.147 0.352 RESID 23 (L): HA 4.529 4.529 4.337 0.192 RESID 23 (L): CA 55.574 55.574 56.155 -0.581 RESID 23 (L): CB 41.923 41.923 42.024 -0.101 RESID 23 (L): H 8.890 8.890 8.451 0.439 RESID 24 (G): N 104.858 104.858 103.442 1.416 RESID 24 (G): CA 46.001 46.001 45.312 0.688 RESID 24 (G): H 7.565 7.565 7.687 -0.122 RESID 25 (V): N 120.794 120.794 118.645 2.149 RESID 25 (V): HA 4.670 4.670 4.544 0.126 RESID 25 (V): CA 61.459 61.459 60.064 1.395 RESID 25 (V): CB 35.692 35.692 35.491 0.201 RESID 25 (V): H 8.477 8.477 8.254 0.223 RESID 26 (S): N 122.022 122.022 121.644 0.378 RESID 26 (S): HA 4.691 4.691 4.665 0.026 RESID 26 (S): CA 56.322 56.322 58.130 -1.808 RESID 26 (S): CB 63.731 63.731 64.128 -0.397 RESID 26 (S): H 8.619 8.619 8.759 -0.140 RESID 27 (G): N 118.775 118.775 112.990 5.785 RESID 27 (G): CA 47.626 47.626 45.521 2.105 RESID 27 (G): H 8.969 8.969 8.205 0.764 RESID 28 (Q): N 124.390 124.390 124.533 -0.143 RESID 28 (Q): HA 4.324 4.324 4.247 0.077 RESID 28 (Q): CA 54.980 54.980 56.472 -1.492 RESID 28 (Q): CB 29.553 29.553 28.933 0.620 RESID 28 (Q): H 8.761 8.761 8.640 0.121 RESID 29 (Q): N 116.885 116.885 118.409 -1.524 RESID 29 (Q): HA 4.651 4.651 4.613 0.038 RESID 29 (Q): CA 55.364 55.364 55.112 0.252 RESID 29 (Q): CB 31.289 31.289 31.803 -0.514 RESID 29 (Q): H 8.307 8.307 7.505 0.802 RESID 30 (V): N 123.399 123.399 119.877 3.522 RESID 30 (V): HA 4.602 4.602 4.268 0.334 RESID 30 (V): CA 60.710 60.710 61.271 -0.561 RESID 30 (V): CB 34.560 34.560 35.003 -0.443 RESID 30 (V): H 9.103 9.103 8.341 0.762 RESID 31 (R): N 128.722 128.722 126.888 1.834 RESID 31 (R): HA 4.659 4.659 4.818 -0.159 RESID 31 (R): CA 55.755 55.755 54.223 1.532 RESID 31 (R): CB 31.871 31.871 31.634 0.237 RESID 31 (R): H 8.750 8.750 8.594 0.156 RESID 32 (I): N 127.760 127.760 119.569 8.191 RESID 32 (I): HA 4.652 4.652 5.089 -0.437 RESID 32 (I): CA 59.738 59.738 58.610 1.128 RESID 32 (I): CB 41.082 41.082 42.179 -1.097 RESID 32 (I): H 9.069 9.069 8.521 0.548 RESID 33 (G): N 112.098 112.098 109.785 2.313 RESID 33 (G): CA 44.565 44.565 43.587 0.979 RESID 33 (G): H 9.075 9.075 8.693 0.382 RESID 34 (I): N 124.988 124.988 120.032 4.956 RESID 34 (I): HA 4.863 4.863 4.485 0.378 RESID 34 (I): CA 61.053 61.053 60.426 0.627 RESID 34 (I): CB 41.339 41.339 41.890 -0.551 RESID 34 (I): H 9.654 9.654 8.292 1.362 RESID 35 (N): N 129.566 129.566 124.754 4.812 RESID 35 (N): HA 5.102 5.102 4.896 0.206 RESID 35 (N): CA 52.166 52.166 51.842 0.324 RESID 35 (N): CB 40.191 40.191 40.008 0.183 RESID 35 (N): H 9.013 9.013 8.880 0.133 RESID 36 (A): N 125.469 125.469 123.382 2.087 RESID 36 (A): HA 5.066 5.066 4.828 0.238 RESID 36 (A): CA 49.445 49.445 49.708 -0.263 RESID 36 (A): CB 19.884 19.884 19.035 0.850 RESID 36 (A): H 8.205 8.205 7.932 0.273 RESID 37 (P): HA 4.415 4.415 4.564 -0.149 RESID 37 (P): CA 62.961 62.961 62.405 0.556 RESID 37 (P): CB 32.374 32.374 32.695 -0.321 RESID 38 (K): N 121.088 121.088 120.426 0.662 RESID 38 (K): HA 3.794 3.794 4.119 -0.325 RESID 38 (K): CA 58.747 58.747 58.089 0.658 RESID 38 (K): CB 31.857 31.857 32.216 -0.359 RESID 38 (K): H 8.581 8.581 8.637 -0.056 RESID 39 (D): N 113.879 113.879 117.482 -3.603 RESID 39 (D): HA 4.364 4.364 4.607 -0.243 RESID 39 (D): CA 54.027 54.027 55.095 -1.068 RESID 39 (D): CB 39.749 39.749 41.223 -1.474 RESID 39 (D): H 8.164 8.164 8.010 0.154 RESID 40 (V): N 122.755 122.755 115.964 6.791 RESID 40 (V): HA 3.975 3.975 4.480 -0.505 RESID 40 (V): CA 61.937 61.937 60.398 1.539 RESID 40 (V): CB 31.941 31.941 34.353 -2.412 RESID 40 (V): H 8.053 8.053 7.531 0.522 RESID 41 (A): N 133.718 133.718 127.338 6.380 RESID 41 (A): HA 4.445 4.445 4.394 0.051 RESID 41 (A): CA 52.269 52.269 52.414 -0.145 RESID 41 (A): CB 19.053 19.053 19.293 -0.239 RESID 41 (A): H 8.927 8.927 8.319 0.608 RESID 42 (V): N 125.374 125.374 124.309 1.065 RESID 42 (V): HA 4.384 4.384 4.397 -0.013 RESID 42 (V): CA 60.485 60.485 63.281 -2.796 RESID 42 (V): CB 33.636 33.636 33.694 -0.058 RESID 42 (V): H 7.899 7.899 8.613 -0.714 RESID 43 (H): N 118.709 118.709 125.041 -6.332 RESID 43 (H): HA 5.505 5.505 5.041 0.464 RESID 43 (H): CA 53.758 53.758 55.235 -1.477 RESID 43 (H): CB 37.671 37.671 32.261 5.410 RESID 43 (H): H 8.580 8.580 8.156 0.424 RESID 44 (R): N 121.721 121.721 121.402 0.319 RESID 44 (R): HA 3.923 3.923 4.456 -0.533 RESID 44 (R): CA 58.392 58.392 55.993 2.399 RESID 44 (R): H 8.396 8.396 8.669 -0.273 RESID 45 (E): N 126.002 126.002 121.716 4.286 RESID 45 (E): HA 4.384 4.384 4.083 0.301 RESID 45 (E): CA 59.792 59.792 59.723 0.069 RESID 45 (E): CB 29.945 29.945 29.580 0.365 RESID 45 (E): H 7.892 7.892 9.012 -1.120 RESID 46 (E): N 118.201 118.201 116.893 1.308 RESID 46 (E): HA 4.212 4.212 4.214 -0.002 RESID 46 (E): CA 58.717 58.717 58.332 0.385 RESID 46 (E): CB 27.031 27.031 28.773 -1.742 RESID 46 (E): H 10.804 10.804 8.932 1.872 RESID 47 (I): N 122.295 122.295 118.475 3.820 RESID 47 (I): HA 3.526 3.526 4.164 -0.638 RESID 47 (I): CA 60.756 60.756 62.539 -1.783 RESID 47 (I): CB 34.770 34.770 40.398 -5.628 RESID 47 (I): H 7.177 7.177 7.540 -0.363 RESID 48 (Y): N 122.359 122.359 122.133 0.226 RESID 48 (Y): HA 3.542 3.542 3.879 -0.337 RESID 48 (Y): CA 62.507 62.507 63.032 -0.525 RESID 48 (Y): CB 39.069 39.069 38.861 0.208 RESID 48 (Y): H 7.949 7.949 8.775 -0.826 RESID 49 (Q): N 115.099 115.099 115.374 -0.275 RESID 49 (Q): HA 3.821 3.821 4.072 -0.251 RESID 49 (Q): CA 58.633 58.633 57.705 0.928 RESID 49 (Q): CB 28.038 28.038 28.811 -0.772 RESID 49 (Q): H 8.597 8.597 7.880 0.717 RESID 50 (R): N 120.635 120.635 117.512 3.123 RESID 50 (R): HA 3.938 3.938 4.240 -0.302 RESID 50 (R): CA 59.616 59.616 57.752 1.864 RESID 50 (R): CB 30.462 30.462 30.690 -0.228 RESID 50 (R): H 7.134 7.134 7.484 -0.350 RESID 51 (I): N 120.637 120.637 120.422 0.215 RESID 51 (I): HA 3.521 3.521 3.714 -0.193 RESID 51 (I): CA 65.010 65.010 64.279 0.731 RESID 51 (I): CB 37.878 37.878 38.129 -0.251 RESID 51 (I): H 7.694 7.694 7.730 -0.036 RESID 52 (Q): N 118.700 118.700 116.599 2.101 RESID 52 (Q): HA 3.768 3.768 3.978 -0.210 RESID 52 (Q): CA 57.616 57.616 56.076 1.540 RESID 52 (Q): CB 28.095 28.095 27.375 0.720 RESID 52 (Q): H 7.910 7.910 7.638 0.272 RESID 53 (A): N 120.010 120.010 120.726 -0.716 RESID 53 (A): HA 4.185 4.185 4.182 0.003 RESID 53 (A): CA 53.071 53.071 52.786 0.285 RESID 53 (A): CB 18.546 18.546 19.318 -0.772 RESID 53 (A): H 7.554 7.554 7.097 0.457 RESID 54 (G): N 105.898 105.898 104.671 1.227 RESID 54 (G): CA 45.605 45.605 44.821 0.784 RESID 54 (G): H 7.692 7.692 7.779 -0.087 RESID 55 (L): N 120.793 120.793 118.110 2.683 RESID 55 (L): HA 4.352 4.352 5.104 -0.752 RESID 55 (L): CA 54.964 54.964 53.550 1.414 RESID 55 (L): CB 42.006 42.006 42.848 -0.842 RESID 55 (L): H 7.669 7.669 7.757 -0.088 RESID 56 (T): N 114.129 114.129 109.534 4.595 RESID 56 (T): HA 4.278 4.278 4.469 -0.191 RESID 56 (T): CA 61.492 61.492 60.237 1.254 RESID 56 (T): CB 69.957 69.957 70.837 -0.880 RESID 56 (T): H 7.928 7.928 7.795 0.133 RESID 57 (A): N 127.280 127.280 123.050 4.230 RESID 57 (A): HA 4.178 4.178 4.357 -0.179 RESID 57 (A): CA 50.568 50.568 51.386 -0.818 RESID 57 (A): CB 17.738 17.738 18.255 -0.517 RESID 57 (A): H 8.110 8.110 8.312 -0.202 RESID 58 (P): HA 4.279 4.279 4.373 -0.094 RESID 58 (P): CA 63.266 63.266 63.388 -0.122 RESID 58 (P): CB 31.983 31.983 32.255 -0.272 N HA C CA CB H RESID 3 (I): 7.343 0.618 ----- -0.860 -2.353 2.335 RESID 4 (L): -3.696 -0.264 ----- -1.556 2.308 0.323 RESID 5 (T): 4.346 0.587 ----- 0.374 -1.691 1.045 RESID 6 (R): 3.624 0.377 ----- 0.362 4.897 1.128 RESID 7 (K): 2.691 0.494 ----- -0.561 -0.776 0.928 RESID 8 (V): -3.690 -0.384 ----- 1.686 1.275 -0.804 RESID 9 (G): -0.621 ----- ----- -0.262 ----- 0.126 RESID 10 (E): -1.741 0.235 ----- 0.156 1.677 0.075 RESID 11 (S): -0.315 0.630 ----- 0.804 0.412 0.390 RESID 12 (I): 4.623 -0.134 ----- 0.464 0.200 0.339 RESID 13 (N): 5.534 -0.320 ----- 0.970 -0.504 0.826 RESID 14 (I): 3.188 -0.001 ----- -0.047 -3.210 -0.186 RESID 15 (G): 3.290 ----- ----- -0.562 ----- 0.547 RESID 16 (D): -0.641 0.234 ----- 0.857 0.942 0.544 RESID 17 (D): -3.395 -0.037 ----- 0.018 -1.194 0.118 RESID 18 (I): -1.883 0.585 ----- -0.357 -1.262 -0.516 RESID 19 (T): 0.010 0.139 ----- -0.632 -0.222 0.898 RESID 20 (I): 0.681 -0.039 ----- 0.065 -1.298 -0.146 RESID 21 (T): 4.796 -0.100 ----- 0.076 -0.323 0.680 RESID 22 (I): -0.410 -0.398 ----- 0.502 -4.473 -0.357 RESID 23 (L): 0.352 0.192 ----- -0.581 -0.101 0.439 RESID 24 (G): 1.416 ----- ----- 0.688 ----- -0.122 RESID 25 (V): 2.149 0.126 ----- 1.395 0.201 0.223 RESID 26 (S): 0.378 0.026 ----- -1.808 -0.397 -0.140 RESID 27 (G): 5.785 ----- ----- 2.105 ----- 0.764 RESID 28 (Q): -0.143 0.077 ----- -1.492 0.620 0.121 RESID 29 (Q): -1.524 0.038 ----- 0.252 -0.514 0.802 RESID 30 (V): 3.522 0.334 ----- -0.561 -0.443 0.762 RESID 31 (R): 1.834 -0.159 ----- 1.532 0.237 0.156 RESID 32 (I): 8.191 -0.437 ----- 1.128 -1.097 0.548 RESID 33 (G): 2.313 ----- ----- 0.979 ----- 0.382 RESID 34 (I): 4.956 0.378 ----- 0.627 -0.551 1.362 RESID 35 (N): 4.812 0.206 ----- 0.324 0.183 0.133 RESID 36 (A): 2.087 0.238 ----- -0.263 0.850 0.273 RESID 37 (P): ----- -0.149 ----- 0.556 -0.321 ----- RESID 38 (K): 0.662 -0.325 ----- 0.658 -0.359 -0.056 RESID 39 (D): -3.603 -0.243 ----- -1.068 -1.474 0.154 RESID 40 (V): 6.791 -0.505 ----- 1.539 -2.412 0.522 RESID 41 (A): 6.380 0.051 ----- -0.145 -0.239 0.608 RESID 42 (V): 1.065 -0.013 ----- -2.796 -0.058 -0.714 RESID 43 (H): -6.332 0.464 ----- -1.477 5.410 0.424 RESID 44 (R): 0.319 -0.533 ----- 2.399 ----- -0.273 RESID 45 (E): 4.286 0.301 ----- 0.069 0.365 -1.120 RESID 46 (E): 1.308 -0.002 ----- 0.385 -1.742 1.872 RESID 47 (I): 3.820 -0.638 ----- -1.783 -5.628 -0.363 RESID 48 (Y): 0.226 -0.337 ----- -0.525 0.208 -0.826 RESID 49 (Q): -0.275 -0.251 ----- 0.928 -0.772 0.717 RESID 50 (R): 3.123 -0.302 ----- 1.864 -0.228 -0.350 RESID 51 (I): 0.215 -0.193 ----- 0.731 -0.251 -0.036 RESID 52 (Q): 2.101 -0.210 ----- 1.540 0.720 0.272 RESID 53 (A): -0.716 0.003 ----- 0.285 -0.772 0.457 RESID 54 (G): 1.227 ----- ----- 0.784 ----- -0.087 RESID 55 (L): 2.683 -0.752 ----- 1.414 -0.842 -0.088 RESID 56 (T): 4.595 -0.191 ----- 1.254 -0.880 0.133 RESID 57 (A): 4.230 -0.179 ----- -0.818 -0.517 -0.202 RESID 58 (P): ----- -0.094 ----- -0.122 -0.272 ----- DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 55 Average Difference: -1.647 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 63 Average Difference: -0.028 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 57 Average Difference: -0.199 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 50 Average Difference: 0.334 +/- 1.768 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 55 Average Difference: -0.276 +/- 0.625 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.947 -1.583 RESID 2 (L): HA 4.547 4.547 4.636 -0.089 RESID 2 (L): CA 54.353 54.353 54.560 -0.207 RESID 2 (L): CB 42.514 42.514 42.659 -0.145 RESID 2 (L): H 8.494 8.494 8.356 0.138 RESID 3 (I): N 130.774 130.774 123.281 7.493 RESID 3 (I): HA 5.071 5.071 4.426 0.645 RESID 3 (I): CA 60.083 60.083 61.069 -0.986 RESID 3 (I): CB 37.710 37.710 39.779 -2.069 RESID 3 (I): H 10.676 10.676 8.327 2.349 RESID 4 (L): N 122.204 122.204 126.680 -4.476 RESID 4 (L): HA 4.535 4.535 4.705 -0.170 RESID 4 (L): CA 52.555 52.555 53.686 -1.131 RESID 4 (L): CB 47.177 47.177 44.852 2.325 RESID 4 (L): H 8.587 8.587 8.211 0.376 RESID 5 (T): N 119.940 119.940 116.672 3.268 RESID 5 (T): HA 5.476 5.476 4.683 0.793 RESID 5 (T): CA 61.923 61.923 61.604 0.319 RESID 5 (T): CB 68.963 68.963 69.755 -0.793 RESID 5 (T): H 9.161 9.161 8.274 0.887 RESID 6 (R): N 126.862 126.862 122.553 4.309 RESID 6 (R): HA 5.023 5.023 4.862 0.161 RESID 6 (R): CA 55.325 55.325 54.717 0.608 RESID 6 (R): CB 38.076 38.076 33.548 4.528 RESID 6 (R): H 9.619 9.619 8.438 1.181 RESID 7 (K): N 123.703 123.703 120.529 3.174 RESID 7 (K): HA 5.069 5.069 4.582 0.487 RESID 7 (K): CA 54.427 54.427 55.060 -0.633 RESID 7 (K): CB 34.217 34.217 35.313 -1.096 RESID 7 (K): H 9.450 9.450 8.568 0.882 RESID 8 (V): N 118.617 118.617 121.413 -2.796 RESID 8 (V): HA 3.315 3.315 3.714 -0.399 RESID 8 (V): CA 66.050 66.050 64.105 1.945 RESID 8 (V): CB 31.491 31.491 30.226 1.265 RESID 8 (V): H 7.741 7.741 8.494 -0.753 RESID 9 (G): N 116.069 116.069 116.506 -0.437 RESID 9 (G): CA 44.524 44.524 44.775 -0.251 RESID 9 (G): H 9.269 9.269 8.852 0.417 RESID 10 (E): N 119.364 119.364 119.424 -0.060 RESID 10 (E): HA 4.891 4.891 4.829 0.062 RESID 10 (E): CA 55.788 55.788 54.256 1.532 RESID 10 (E): CB 32.873 32.873 32.891 -0.018 RESID 10 (E): H 8.426 8.426 7.994 0.432 RESID 11 (S): N 112.510 112.510 113.649 -1.139 RESID 11 (S): HA 5.882 5.882 5.360 0.522 RESID 11 (S): CA 57.997 57.997 57.088 0.909 RESID 11 (S): CB 66.884 66.884 66.387 0.497 RESID 11 (S): H 8.672 8.672 8.382 0.290 RESID 12 (I): N 124.592 124.592 120.142 4.450 RESID 12 (I): HA 4.365 4.365 4.519 -0.154 RESID 12 (I): CA 59.814 59.814 59.194 0.620 RESID 12 (I): CB 42.616 42.616 42.438 0.178 RESID 12 (I): H 9.265 9.265 8.907 0.358 RESID 13 (N): N 126.127 126.127 121.088 5.039 RESID 13 (N): HA 4.947 4.947 5.172 -0.225 RESID 13 (N): CA 53.571 53.571 52.476 1.095 RESID 13 (N): CB 41.491 41.491 41.861 -0.370 RESID 13 (N): H 9.318 9.318 8.488 0.830 RESID 14 (I): N 123.984 123.984 121.394 2.590 RESID 14 (I): HA 4.475 4.475 4.476 -0.001 RESID 14 (I): CA 60.582 60.582 60.309 0.273 RESID 14 (I): CB 38.573 38.573 40.984 -2.411 RESID 14 (I): H 8.392 8.392 8.670 -0.278 RESID 15 (G): N 115.533 115.533 114.054 1.479 RESID 15 (G): CA 45.893 45.893 46.140 -0.247 RESID 15 (G): H 9.148 9.148 8.581 0.567 RESID 16 (D): N 121.039 121.039 122.804 -1.765 RESID 16 (D): HA 4.969 4.969 4.724 0.245 RESID 16 (D): CA 55.256 55.256 54.259 0.997 RESID 16 (D): CB 42.342 42.342 41.542 0.800 RESID 16 (D): H 8.809 8.809 8.376 0.433 RESID 17 (D): N 115.538 115.538 119.905 -4.367 RESID 17 (D): HA 4.749 4.749 4.863 -0.114 RESID 17 (D): CA 54.134 54.134 54.187 -0.053 RESID 17 (D): CB 42.578 42.578 43.583 -1.005 RESID 17 (D): H 8.140 8.140 8.054 0.086 RESID 18 (I): N 118.702 118.702 119.725 -1.023 RESID 18 (I): HA 5.239 5.239 4.914 0.325 RESID 18 (I): CA 60.037 60.037 60.356 -0.319 RESID 18 (I): CB 39.755 39.755 42.042 -2.287 RESID 18 (I): H 7.183 7.183 7.694 -0.511 RESID 19 (T): N 122.806 122.806 121.684 1.122 RESID 19 (T): HA 5.110 5.110 5.031 0.079 RESID 19 (T): CA 60.845 60.845 61.449 -0.604 RESID 19 (T): CB 71.703 71.703 72.066 -0.363 RESID 19 (T): H 8.993 8.993 8.313 0.680 RESID 20 (I): N 123.302 123.302 121.578 1.724 RESID 20 (I): HA 4.891 4.891 4.949 -0.058 RESID 20 (I): CA 58.946 58.946 59.017 -0.071 RESID 20 (I): CB 40.382 40.382 41.784 -1.402 RESID 20 (I): H 8.918 8.918 9.102 -0.184 RESID 21 (T): N 123.751 123.751 119.007 4.744 RESID 21 (T): HA 4.837 4.837 5.041 -0.204 RESID 21 (T): CA 61.523 61.523 61.432 0.091 RESID 21 (T): CB 71.939 71.939 72.595 -0.656 RESID 21 (T): H 9.398 9.398 8.839 0.559 RESID 22 (I): N 125.736 125.736 126.182 -0.446 RESID 22 (I): HA 4.119 4.119 4.511 -0.392 RESID 22 (I): CA 59.111 59.111 58.666 0.445 RESID 22 (I): CB 33.929 33.929 38.439 -4.510 RESID 22 (I): H 8.053 8.053 8.439 -0.386 RESID 23 (L): N 129.499 129.499 129.206 0.293 RESID 23 (L): HA 4.529 4.529 4.412 0.117 RESID 23 (L): CA 55.574 55.574 55.882 -0.308 RESID 23 (L): CB 41.923 41.923 42.074 -0.151 RESID 23 (L): H 8.890 8.890 8.425 0.465 RESID 24 (G): N 104.858 104.858 104.103 0.755 RESID 24 (G): CA 46.001 46.001 45.181 0.820 RESID 24 (G): H 7.565 7.565 7.669 -0.104 RESID 25 (V): N 120.794 120.794 115.656 5.138 RESID 25 (V): HA 4.670 4.670 4.688 -0.018 RESID 25 (V): CA 61.459 61.459 59.275 2.184 RESID 25 (V): CB 35.692 35.692 35.583 0.109 RESID 25 (V): H 8.477 8.477 8.275 0.202 RESID 26 (S): N 122.022 122.022 117.749 4.273 RESID 26 (S): HA 4.691 4.691 4.639 0.052 RESID 26 (S): CA 56.322 56.322 58.024 -1.702 RESID 26 (S): CB 63.731 63.731 63.571 0.160 RESID 26 (S): H 8.619 8.619 8.747 -0.128 RESID 27 (G): N 118.775 118.775 112.263 6.512 RESID 27 (G): CA 47.626 47.626 45.677 1.949 RESID 27 (G): H 8.969 8.969 8.165 0.804 RESID 28 (Q): N 124.390 124.390 124.742 -0.352 RESID 28 (Q): HA 4.324 4.324 4.245 0.079 RESID 28 (Q): CA 54.980 54.980 56.497 -1.517 RESID 28 (Q): CB 29.553 29.553 28.913 0.640 RESID 28 (Q): H 8.761 8.761 8.649 0.112 RESID 29 (Q): N 116.885 116.885 118.323 -1.438 RESID 29 (Q): HA 4.651 4.651 4.569 0.082 RESID 29 (Q): CA 55.364 55.364 55.074 0.290 RESID 29 (Q): CB 31.289 31.289 31.455 -0.166 RESID 29 (Q): H 8.307 8.307 7.483 0.824 RESID 30 (V): N 123.399 123.399 119.352 4.047 RESID 30 (V): HA 4.602 4.602 4.251 0.351 RESID 30 (V): CA 60.710 60.710 61.693 -0.983 RESID 30 (V): CB 34.560 34.560 35.247 -0.687 RESID 30 (V): H 9.103 9.103 8.378 0.725 RESID 31 (R): N 128.722 128.722 126.605 2.117 RESID 31 (R): HA 4.659 4.659 4.857 -0.198 RESID 31 (R): CA 55.755 55.755 54.417 1.338 RESID 31 (R): CB 31.871 31.871 31.626 0.245 RESID 31 (R): H 8.750 8.750 8.510 0.240 RESID 32 (I): N 127.760 127.760 119.265 8.495 RESID 32 (I): HA 4.652 4.652 5.100 -0.448 RESID 32 (I): CA 59.738 59.738 58.798 0.940 RESID 32 (I): CB 41.082 41.082 42.221 -1.139 RESID 32 (I): H 9.069 9.069 8.517 0.552 RESID 33 (G): N 112.098 112.098 109.218 2.880 RESID 33 (G): CA 44.565 44.565 43.825 0.740 RESID 33 (G): H 9.075 9.075 8.610 0.465 RESID 34 (I): N 124.988 124.988 118.851 6.137 RESID 34 (I): HA 4.863 4.863 4.620 0.243 RESID 34 (I): CA 61.053 61.053 60.732 0.321 RESID 34 (I): CB 41.339 41.339 41.970 -0.631 RESID 34 (I): H 9.654 9.654 8.244 1.410 RESID 35 (N): N 129.566 129.566 124.897 4.669 RESID 35 (N): HA 5.102 5.102 4.976 0.126 RESID 35 (N): CA 52.166 52.166 52.669 -0.503 RESID 35 (N): CB 40.191 40.191 38.978 1.213 RESID 35 (N): H 9.013 9.013 9.071 -0.058 RESID 36 (A): N 125.469 125.469 123.737 1.732 RESID 36 (A): HA 5.066 5.066 5.155 -0.089 RESID 36 (A): CA 49.445 49.445 48.947 0.498 RESID 36 (A): CB 19.884 19.884 20.678 -0.794 RESID 36 (A): H 8.205 8.205 7.832 0.373 RESID 37 (P): HA 4.415 4.415 4.559 -0.144 RESID 37 (P): CA 62.961 62.961 62.335 0.626 RESID 37 (P): CB 32.374 32.374 32.798 -0.424 RESID 38 (K): N 121.088 121.088 120.292 0.796 RESID 38 (K): HA 3.794 3.794 4.259 -0.465 RESID 38 (K): CA 58.747 58.747 57.790 0.957 RESID 38 (K): CB 31.857 31.857 32.075 -0.218 RESID 38 (K): H 8.581 8.581 8.570 0.011 RESID 39 (D): N 113.879 113.879 118.635 -4.756 RESID 39 (D): HA 4.364 4.364 4.561 -0.197 RESID 39 (D): CA 54.027 54.027 55.738 -1.711 RESID 39 (D): CB 39.749 39.749 41.018 -1.269 RESID 39 (D): H 8.164 8.164 8.234 -0.070 RESID 40 (V): N 122.755 122.755 115.088 7.667 RESID 40 (V): HA 3.975 3.975 4.439 -0.464 RESID 40 (V): CA 61.937 61.937 59.959 1.978 RESID 40 (V): CB 31.941 31.941 35.138 -3.196 RESID 40 (V): H 8.053 8.053 7.598 0.455 RESID 41 (A): N 133.718 133.718 127.510 6.208 RESID 41 (A): HA 4.445 4.445 4.595 -0.150 RESID 41 (A): CA 52.269 52.269 51.886 0.383 RESID 41 (A): CB 19.053 19.053 19.523 -0.470 RESID 41 (A): H 8.927 8.927 8.298 0.629 RESID 42 (V): N 125.374 125.374 121.171 4.203 RESID 42 (V): HA 4.384 4.384 4.337 0.047 RESID 42 (V): CA 60.485 60.485 61.654 -1.169 RESID 42 (V): CB 33.636 33.636 33.209 0.427 RESID 42 (V): H 7.899 7.899 8.059 -0.160 RESID 43 (H): N 118.709 118.709 124.933 -6.224 RESID 43 (H): HA 5.505 5.505 5.049 0.456 RESID 43 (H): CA 53.758 53.758 55.308 -1.550 RESID 43 (H): CB 37.671 37.671 31.878 5.793 RESID 43 (H): H 8.580 8.580 8.299 0.281 RESID 44 (R): N 121.721 121.721 121.050 0.671 RESID 44 (R): HA 3.923 3.923 4.432 -0.509 RESID 44 (R): CA 58.392 58.392 56.054 2.338 RESID 44 (R): H 8.396 8.396 8.626 -0.230 RESID 45 (E): N 126.002 126.002 120.922 5.080 RESID 45 (E): HA 4.384 4.384 4.200 0.184 RESID 45 (E): CA 59.792 59.792 58.785 1.007 RESID 45 (E): CB 29.945 29.945 29.103 0.842 RESID 45 (E): H 7.892 7.892 9.044 -1.152 RESID 46 (E): N 118.201 118.201 117.639 0.562 RESID 46 (E): HA 4.212 4.212 4.205 0.007 RESID 46 (E): CA 58.717 58.717 58.559 0.158 RESID 46 (E): CB 27.031 27.031 29.239 -2.208 RESID 46 (E): H 10.804 10.804 8.805 1.999 RESID 47 (I): N 122.295 122.295 116.590 5.705 RESID 47 (I): HA 3.526 3.526 4.232 -0.706 RESID 47 (I): CA 60.756 60.756 61.692 -0.936 RESID 47 (I): CB 34.770 34.770 40.160 -5.390 RESID 47 (I): H 7.177 7.177 7.338 -0.161 RESID 48 (Y): N 122.359 122.359 122.176 0.183 RESID 48 (Y): HA 3.542 3.542 3.906 -0.364 RESID 48 (Y): CA 62.507 62.507 62.365 0.141 RESID 48 (Y): CB 39.069 39.069 38.349 0.720 RESID 48 (Y): H 7.949 7.949 8.481 -0.532 RESID 49 (Q): N 115.099 115.099 115.061 0.038 RESID 49 (Q): HA 3.821 3.821 3.776 0.045 RESID 49 (Q): CA 58.633 58.633 57.659 0.974 RESID 49 (Q): CB 28.038 28.038 28.710 -0.672 RESID 49 (Q): H 8.597 8.597 8.094 0.503 RESID 50 (R): N 120.635 120.635 116.945 3.690 RESID 50 (R): HA 3.938 3.938 4.224 -0.286 RESID 50 (R): CA 59.616 59.616 57.514 2.102 RESID 50 (R): CB 30.462 30.462 30.734 -0.272 RESID 50 (R): H 7.134 7.134 7.304 -0.170 RESID 51 (I): N 120.637 120.637 120.998 -0.361 RESID 51 (I): HA 3.521 3.521 3.691 -0.170 RESID 51 (I): CA 65.010 65.010 64.584 0.426 RESID 51 (I): CB 37.878 37.878 38.239 -0.361 RESID 51 (I): H 7.694 7.694 7.867 -0.173 RESID 52 (Q): N 118.700 118.700 117.102 1.598 RESID 52 (Q): HA 3.768 3.768 4.078 -0.310 RESID 52 (Q): CA 57.616 57.616 56.107 1.509 RESID 52 (Q): CB 28.095 28.095 27.494 0.601 RESID 52 (Q): H 7.910 7.910 7.477 0.433 RESID 53 (A): N 120.010 120.010 121.169 -1.159 RESID 53 (A): HA 4.185 4.185 4.136 0.049 RESID 53 (A): CA 53.071 53.071 53.129 -0.058 RESID 53 (A): CB 18.546 18.546 19.136 -0.590 RESID 53 (A): H 7.554 7.554 7.793 -0.239 RESID 54 (G): N 105.898 105.898 104.351 1.547 RESID 54 (G): CA 45.605 45.605 44.869 0.736 RESID 54 (G): H 7.692 7.692 7.786 -0.094 RESID 55 (L): N 120.793 120.793 117.722 3.071 RESID 55 (L): HA 4.352 4.352 5.127 -0.775 RESID 55 (L): CA 54.964 54.964 53.393 1.571 RESID 55 (L): CB 42.006 42.006 42.738 -0.732 RESID 55 (L): H 7.669 7.669 7.835 -0.166 RESID 56 (T): N 114.129 114.129 109.896 4.233 RESID 56 (T): HA 4.278 4.278 4.505 -0.227 RESID 56 (T): CA 61.492 61.492 60.231 1.261 RESID 56 (T): CB 69.957 69.957 70.808 -0.851 RESID 56 (T): H 7.928 7.928 7.891 0.037 RESID 57 (A): N 127.280 127.280 124.160 3.120 RESID 57 (A): HA 4.178 4.178 4.394 -0.216 RESID 57 (A): CA 50.568 50.568 51.681 -1.113 RESID 57 (A): CB 17.738 17.738 18.160 -0.422 RESID 57 (A): H 8.110 8.110 8.213 -0.103 RESID 58 (P): HA 4.279 4.279 4.544 -0.265 RESID 58 (P): CA 63.266 63.266 62.560 0.706 RESID 58 (P): CB 31.983 31.983 32.565 -0.582 N HA C CA CB H RESID 3 (I): 7.493 0.645 ----- -0.986 -2.069 2.349 RESID 4 (L): -4.476 -0.170 ----- -1.131 2.325 0.376 RESID 5 (T): 3.268 0.793 ----- 0.319 -0.793 0.887 RESID 6 (R): 4.309 0.161 ----- 0.608 4.528 1.181 RESID 7 (K): 3.174 0.487 ----- -0.633 -1.096 0.882 RESID 8 (V): -2.796 -0.399 ----- 1.945 1.265 -0.753 RESID 9 (G): -0.437 ----- ----- -0.251 ----- 0.417 RESID 10 (E): -0.060 0.062 ----- 1.532 -0.018 0.432 RESID 11 (S): -1.139 0.522 ----- 0.909 0.497 0.290 RESID 12 (I): 4.450 -0.154 ----- 0.620 0.178 0.358 RESID 13 (N): 5.039 -0.225 ----- 1.095 -0.370 0.830 RESID 14 (I): 2.590 -0.001 ----- 0.273 -2.411 -0.278 RESID 15 (G): 1.479 ----- ----- -0.247 ----- 0.567 RESID 16 (D): -1.765 0.245 ----- 0.997 0.800 0.433 RESID 17 (D): -4.367 -0.114 ----- -0.053 -1.005 0.086 RESID 18 (I): -1.023 0.325 ----- -0.319 -2.287 -0.511 RESID 19 (T): 1.122 0.079 ----- -0.604 -0.363 0.680 RESID 20 (I): 1.724 -0.058 ----- -0.071 -1.402 -0.184 RESID 21 (T): 4.744 -0.204 ----- 0.091 -0.656 0.559 RESID 22 (I): -0.446 -0.392 ----- 0.445 -4.510 -0.386 RESID 23 (L): 0.293 0.117 ----- -0.308 -0.151 0.465 RESID 24 (G): 0.755 ----- ----- 0.820 ----- -0.104 RESID 25 (V): 5.138 -0.018 ----- 2.184 0.109 0.202 RESID 26 (S): 4.273 0.052 ----- -1.702 0.160 -0.128 RESID 27 (G): 6.512 ----- ----- 1.949 ----- 0.804 RESID 28 (Q): -0.352 0.079 ----- -1.517 0.640 0.112 RESID 29 (Q): -1.438 0.082 ----- 0.290 -0.166 0.824 RESID 30 (V): 4.047 0.351 ----- -0.983 -0.687 0.725 RESID 31 (R): 2.117 -0.198 ----- 1.338 0.245 0.240 RESID 32 (I): 8.495 -0.448 ----- 0.940 -1.139 0.552 RESID 33 (G): 2.880 ----- ----- 0.740 ----- 0.465 RESID 34 (I): 6.137 0.243 ----- 0.321 -0.631 1.410 RESID 35 (N): 4.669 0.126 ----- -0.503 1.213 -0.058 RESID 36 (A): 1.732 -0.089 ----- 0.498 -0.794 0.373 RESID 37 (P): ----- -0.144 ----- 0.626 -0.424 ----- RESID 38 (K): 0.796 -0.465 ----- 0.957 -0.218 0.011 RESID 39 (D): -4.756 -0.197 ----- -1.711 -1.269 -0.070 RESID 40 (V): 7.667 -0.464 ----- 1.978 -3.196 0.455 RESID 41 (A): 6.208 -0.150 ----- 0.383 -0.470 0.629 RESID 42 (V): 4.203 0.047 ----- -1.169 0.427 -0.160 RESID 43 (H): -6.224 0.456 ----- -1.550 5.793 0.281 RESID 44 (R): 0.671 -0.509 ----- 2.338 ----- -0.230 RESID 45 (E): 5.080 0.184 ----- 1.007 0.842 -1.152 RESID 46 (E): 0.562 0.007 ----- 0.158 -2.208 1.999 RESID 47 (I): 5.705 -0.706 ----- -0.936 -5.390 -0.161 RESID 48 (Y): 0.183 -0.364 ----- 0.141 0.720 -0.532 RESID 49 (Q): 0.038 0.045 ----- 0.974 -0.672 0.503 RESID 50 (R): 3.690 -0.286 ----- 2.102 -0.272 -0.170 RESID 51 (I): -0.361 -0.170 ----- 0.426 -0.361 -0.173 RESID 52 (Q): 1.598 -0.310 ----- 1.509 0.601 0.433 RESID 53 (A): -1.159 0.049 ----- -0.058 -0.590 -0.239 RESID 54 (G): 1.547 ----- ----- 0.736 ----- -0.094 RESID 55 (L): 3.071 -0.775 ----- 1.571 -0.732 -0.166 RESID 56 (T): 4.233 -0.227 ----- 1.261 -0.851 0.037 RESID 57 (A): 3.120 -0.216 ----- -1.113 -0.422 -0.103 RESID 58 (P): ----- -0.265 ----- 0.706 -0.582 ----- DATA CS_STAT_INFO N RMS: 3.762 ppm Count: 55 Average Difference: -1.862 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 63 Average Difference: 0.001 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 57 Average Difference: -0.329 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 50 Average Difference: 0.360 +/- 1.763 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 55 Average Difference: -0.279 +/- 0.606 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 126.094 -1.730 RESID 2 (L): HA 4.547 4.547 4.800 -0.253 RESID 2 (L): CA 54.353 54.353 54.400 -0.047 RESID 2 (L): CB 42.514 42.514 42.508 0.006 RESID 2 (L): H 8.494 8.494 8.442 0.052 RESID 3 (I): N 130.774 130.774 124.642 6.132 RESID 3 (I): HA 5.071 5.071 4.361 0.710 RESID 3 (I): CA 60.083 60.083 60.836 -0.753 RESID 3 (I): CB 37.710 37.710 39.251 -1.541 RESID 3 (I): H 10.676 10.676 8.404 2.272 RESID 4 (L): N 122.204 122.204 125.545 -3.341 RESID 4 (L): HA 4.535 4.535 4.704 -0.169 RESID 4 (L): CA 52.555 52.555 53.704 -1.149 RESID 4 (L): CB 47.177 47.177 44.900 2.277 RESID 4 (L): H 8.587 8.587 8.284 0.303 RESID 5 (T): N 119.940 119.940 116.893 3.047 RESID 5 (T): HA 5.476 5.476 4.715 0.761 RESID 5 (T): CA 61.923 61.923 61.538 0.385 RESID 5 (T): CB 68.963 68.963 69.595 -0.632 RESID 5 (T): H 9.161 9.161 8.230 0.931 RESID 6 (R): N 126.862 126.862 122.205 4.657 RESID 6 (R): HA 5.023 5.023 4.871 0.152 RESID 6 (R): CA 55.325 55.325 54.740 0.585 RESID 6 (R): CB 38.076 38.076 33.625 4.451 RESID 6 (R): H 9.619 9.619 8.392 1.227 RESID 7 (K): N 123.703 123.703 120.457 3.246 RESID 7 (K): HA 5.069 5.069 4.649 0.420 RESID 7 (K): CA 54.427 54.427 55.103 -0.676 RESID 7 (K): CB 34.217 34.217 35.396 -1.179 RESID 7 (K): H 9.450 9.450 8.577 0.873 RESID 8 (V): N 118.617 118.617 119.194 -0.577 RESID 8 (V): HA 3.315 3.315 3.938 -0.623 RESID 8 (V): CA 66.050 66.050 63.122 2.928 RESID 8 (V): CB 31.491 31.491 30.738 0.753 RESID 8 (V): H 7.741 7.741 8.401 -0.660 RESID 9 (G): N 116.069 116.069 115.201 0.868 RESID 9 (G): CA 44.524 44.524 44.861 -0.337 RESID 9 (G): H 9.269 9.269 8.911 0.358 RESID 10 (E): N 119.364 119.364 119.001 0.363 RESID 10 (E): HA 4.891 4.891 4.881 0.010 RESID 10 (E): CA 55.788 55.788 54.661 1.127 RESID 10 (E): CB 32.873 32.873 32.502 0.371 RESID 10 (E): H 8.426 8.426 7.912 0.514 RESID 11 (S): N 112.510 112.510 113.688 -1.178 RESID 11 (S): HA 5.882 5.882 5.028 0.854 RESID 11 (S): CA 57.997 57.997 57.287 0.710 RESID 11 (S): CB 66.884 66.884 66.204 0.680 RESID 11 (S): H 8.672 8.672 8.429 0.243 RESID 12 (I): N 124.592 124.592 118.471 6.121 RESID 12 (I): HA 4.365 4.365 4.582 -0.217 RESID 12 (I): CA 59.814 59.814 59.281 0.533 RESID 12 (I): CB 42.616 42.616 42.480 0.136 RESID 12 (I): H 9.265 9.265 8.896 0.369 RESID 13 (N): N 126.127 126.127 120.971 5.156 RESID 13 (N): HA 4.947 4.947 5.228 -0.281 RESID 13 (N): CA 53.571 53.571 52.149 1.422 RESID 13 (N): CB 41.491 41.491 41.585 -0.094 RESID 13 (N): H 9.318 9.318 8.378 0.940 RESID 14 (I): N 123.984 123.984 122.688 1.296 RESID 14 (I): HA 4.475 4.475 4.448 0.027 RESID 14 (I): CA 60.582 60.582 60.761 -0.179 RESID 14 (I): CB 38.573 38.573 41.819 -3.246 RESID 14 (I): H 8.392 8.392 8.680 -0.288 RESID 15 (G): N 115.533 115.533 112.399 3.134 RESID 15 (G): CA 45.893 45.893 46.505 -0.612 RESID 15 (G): H 9.148 9.148 8.584 0.564 RESID 16 (D): N 121.039 121.039 121.891 -0.852 RESID 16 (D): HA 4.969 4.969 4.726 0.243 RESID 16 (D): CA 55.256 55.256 54.356 0.900 RESID 16 (D): CB 42.342 42.342 41.651 0.691 RESID 16 (D): H 8.809 8.809 8.292 0.517 RESID 17 (D): N 115.538 115.538 119.274 -3.736 RESID 17 (D): HA 4.749 4.749 4.793 -0.044 RESID 17 (D): CA 54.134 54.134 54.106 0.028 RESID 17 (D): CB 42.578 42.578 43.479 -0.901 RESID 17 (D): H 8.140 8.140 7.972 0.168 RESID 18 (I): N 118.702 118.702 119.721 -1.019 RESID 18 (I): HA 5.239 5.239 4.728 0.511 RESID 18 (I): CA 60.037 60.037 60.530 -0.493 RESID 18 (I): CB 39.755 39.755 41.994 -2.239 RESID 18 (I): H 7.183 7.183 7.667 -0.484 RESID 19 (T): N 122.806 122.806 122.157 0.649 RESID 19 (T): HA 5.110 5.110 4.961 0.149 RESID 19 (T): CA 60.845 60.845 61.749 -0.904 RESID 19 (T): CB 71.703 71.703 72.089 -0.386 RESID 19 (T): H 8.993 8.993 8.237 0.756 RESID 20 (I): N 123.302 123.302 122.458 0.844 RESID 20 (I): HA 4.891 4.891 4.856 0.035 RESID 20 (I): CA 58.946 58.946 59.285 -0.339 RESID 20 (I): CB 40.382 40.382 41.719 -1.337 RESID 20 (I): H 8.918 8.918 9.100 -0.182 RESID 21 (T): N 123.751 123.751 119.527 4.224 RESID 21 (T): HA 4.837 4.837 4.929 -0.092 RESID 21 (T): CA 61.523 61.523 61.857 -0.334 RESID 21 (T): CB 71.939 71.939 72.257 -0.318 RESID 21 (T): H 9.398 9.398 8.891 0.507 RESID 22 (I): N 125.736 125.736 125.962 -0.226 RESID 22 (I): HA 4.119 4.119 4.552 -0.433 RESID 22 (I): CA 59.111 59.111 58.541 0.570 RESID 22 (I): CB 33.929 33.929 38.674 -4.745 RESID 22 (I): H 8.053 8.053 8.535 -0.482 RESID 23 (L): N 129.499 129.499 128.992 0.507 RESID 23 (L): HA 4.529 4.529 4.282 0.247 RESID 23 (L): CA 55.574 55.574 56.273 -0.699 RESID 23 (L): CB 41.923 41.923 42.075 -0.152 RESID 23 (L): H 8.890 8.890 8.310 0.580 RESID 24 (G): N 104.858 104.858 104.157 0.701 RESID 24 (G): CA 46.001 46.001 44.877 1.124 RESID 24 (G): H 7.565 7.565 7.698 -0.133 RESID 25 (V): N 120.794 120.794 118.867 1.927 RESID 25 (V): HA 4.670 4.670 4.552 0.118 RESID 25 (V): CA 61.459 61.459 59.317 2.142 RESID 25 (V): CB 35.692 35.692 34.548 1.144 RESID 25 (V): H 8.477 8.477 8.347 0.130 RESID 26 (S): N 122.022 122.022 121.455 0.567 RESID 26 (S): HA 4.691 4.691 4.645 0.046 RESID 26 (S): CA 56.322 56.322 57.839 -1.517 RESID 26 (S): CB 63.731 63.731 63.809 -0.078 RESID 26 (S): H 8.619 8.619 8.862 -0.243 RESID 27 (G): N 118.775 118.775 112.924 5.851 RESID 27 (G): CA 47.626 47.626 46.399 1.227 RESID 27 (G): H 8.969 8.969 8.385 0.584 RESID 28 (Q): N 124.390 124.390 125.084 -0.694 RESID 28 (Q): HA 4.324 4.324 4.238 0.086 RESID 28 (Q): CA 54.980 54.980 56.984 -2.004 RESID 28 (Q): CB 29.553 29.553 29.219 0.334 RESID 28 (Q): H 8.761 8.761 8.649 0.112 RESID 29 (Q): N 116.885 116.885 117.466 -0.581 RESID 29 (Q): HA 4.651 4.651 4.663 -0.012 RESID 29 (Q): CA 55.364 55.364 54.591 0.773 RESID 29 (Q): CB 31.289 31.289 32.706 -1.417 RESID 29 (Q): H 8.307 8.307 7.474 0.833 RESID 30 (V): N 123.399 123.399 119.092 4.307 RESID 30 (V): HA 4.602 4.602 4.348 0.254 RESID 30 (V): CA 60.710 60.710 61.025 -0.315 RESID 30 (V): CB 34.560 34.560 35.084 -0.524 RESID 30 (V): H 9.103 9.103 8.346 0.757 RESID 31 (R): N 128.722 128.722 125.675 3.047 RESID 31 (R): HA 4.659 4.659 4.822 -0.163 RESID 31 (R): CA 55.755 55.755 54.315 1.440 RESID 31 (R): CB 31.871 31.871 31.922 -0.051 RESID 31 (R): H 8.750 8.750 8.771 -0.021 RESID 32 (I): N 127.760 127.760 119.474 8.286 RESID 32 (I): HA 4.652 4.652 5.063 -0.411 RESID 32 (I): CA 59.738 59.738 58.789 0.949 RESID 32 (I): CB 41.082 41.082 42.234 -1.152 RESID 32 (I): H 9.069 9.069 8.525 0.544 RESID 33 (G): N 112.098 112.098 109.690 2.408 RESID 33 (G): CA 44.565 44.565 43.619 0.946 RESID 33 (G): H 9.075 9.075 8.760 0.315 RESID 34 (I): N 124.988 124.988 119.803 5.185 RESID 34 (I): HA 4.863 4.863 4.509 0.354 RESID 34 (I): CA 61.053 61.053 60.759 0.294 RESID 34 (I): CB 41.339 41.339 42.100 -0.761 RESID 34 (I): H 9.654 9.654 8.210 1.444 RESID 35 (N): N 129.566 129.566 125.606 3.960 RESID 35 (N): HA 5.102 5.102 4.935 0.167 RESID 35 (N): CA 52.166 52.166 52.210 -0.044 RESID 35 (N): CB 40.191 40.191 39.274 0.917 RESID 35 (N): H 9.013 9.013 8.998 0.015 RESID 36 (A): N 125.469 125.469 125.143 0.326 RESID 36 (A): HA 5.066 5.066 5.287 -0.221 RESID 36 (A): CA 49.445 49.445 48.966 0.479 RESID 36 (A): CB 19.884 19.884 20.647 -0.763 RESID 36 (A): H 8.205 8.205 7.648 0.557 RESID 37 (P): HA 4.415 4.415 4.546 -0.131 RESID 37 (P): CA 62.961 62.961 62.225 0.736 RESID 37 (P): CB 32.374 32.374 33.112 -0.738 RESID 38 (K): N 121.088 121.088 120.069 1.019 RESID 38 (K): HA 3.794 3.794 4.133 -0.339 RESID 38 (K): CA 58.747 58.747 57.834 0.913 RESID 38 (K): CB 31.857 31.857 32.069 -0.212 RESID 38 (K): H 8.581 8.581 8.554 0.027 RESID 39 (D): N 113.879 113.879 117.492 -3.613 RESID 39 (D): HA 4.364 4.364 4.537 -0.173 RESID 39 (D): CA 54.027 54.027 55.414 -1.387 RESID 39 (D): CB 39.749 39.749 41.059 -1.310 RESID 39 (D): H 8.164 8.164 8.052 0.112 RESID 40 (V): N 122.755 122.755 115.870 6.885 RESID 40 (V): HA 3.975 3.975 4.443 -0.468 RESID 40 (V): CA 61.937 61.937 59.683 2.254 RESID 40 (V): CB 31.941 31.941 34.075 -2.134 RESID 40 (V): H 8.053 8.053 7.545 0.508 RESID 41 (A): N 133.718 133.718 127.986 5.732 RESID 41 (A): HA 4.445 4.445 4.379 0.066 RESID 41 (A): CA 52.269 52.269 52.477 -0.208 RESID 41 (A): CB 19.053 19.053 19.359 -0.306 RESID 41 (A): H 8.927 8.927 8.311 0.616 RESID 42 (V): N 125.374 125.374 122.480 2.894 RESID 42 (V): HA 4.384 4.384 4.340 0.044 RESID 42 (V): CA 60.485 60.485 62.267 -1.782 RESID 42 (V): CB 33.636 33.636 33.572 0.064 RESID 42 (V): H 7.899 7.899 7.896 0.003 RESID 43 (H): N 118.709 118.709 124.241 -5.532 RESID 43 (H): HA 5.505 5.505 4.992 0.513 RESID 43 (H): CA 53.758 53.758 55.099 -1.341 RESID 43 (H): CB 37.671 37.671 31.926 5.745 RESID 43 (H): H 8.580 8.580 8.154 0.426 RESID 44 (R): N 121.721 121.721 121.041 0.680 RESID 44 (R): HA 3.923 3.923 4.407 -0.484 RESID 44 (R): CA 58.392 58.392 55.716 2.676 RESID 44 (R): H 8.396 8.396 8.781 -0.385 RESID 45 (E): N 126.002 126.002 122.386 3.616 RESID 45 (E): HA 4.384 4.384 4.041 0.343 RESID 45 (E): CA 59.792 59.792 59.330 0.462 RESID 45 (E): CB 29.945 29.945 29.134 0.812 RESID 45 (E): H 7.892 7.892 8.926 -1.034 RESID 46 (E): N 118.201 118.201 118.367 -0.166 RESID 46 (E): HA 4.212 4.212 4.192 0.020 RESID 46 (E): CA 58.717 58.717 58.434 0.284 RESID 46 (E): CB 27.031 27.031 29.527 -2.496 RESID 46 (E): H 10.804 10.804 8.680 2.124 RESID 47 (I): N 122.295 122.295 117.121 5.174 RESID 47 (I): HA 3.526 3.526 4.115 -0.589 RESID 47 (I): CA 60.756 60.756 62.190 -1.434 RESID 47 (I): CB 34.770 34.770 40.351 -5.581 RESID 47 (I): H 7.177 7.177 7.622 -0.445 RESID 48 (Y): N 122.359 122.359 121.999 0.360 RESID 48 (Y): HA 3.542 3.542 3.905 -0.363 RESID 48 (Y): CA 62.507 62.507 63.005 -0.498 RESID 48 (Y): CB 39.069 39.069 38.901 0.168 RESID 48 (Y): H 7.949 7.949 8.931 -0.982 RESID 49 (Q): N 115.099 115.099 115.336 -0.237 RESID 49 (Q): HA 3.821 3.821 4.075 -0.254 RESID 49 (Q): CA 58.633 58.633 57.644 0.989 RESID 49 (Q): CB 28.038 28.038 28.819 -0.781 RESID 49 (Q): H 8.597 8.597 8.117 0.480 RESID 50 (R): N 120.635 120.635 117.394 3.241 RESID 50 (R): HA 3.938 3.938 4.242 -0.304 RESID 50 (R): CA 59.616 59.616 57.739 1.877 RESID 50 (R): CB 30.462 30.462 30.693 -0.231 RESID 50 (R): H 7.134 7.134 7.474 -0.340 RESID 51 (I): N 120.637 120.637 120.385 0.252 RESID 51 (I): HA 3.521 3.521 3.713 -0.192 RESID 51 (I): CA 65.010 65.010 64.264 0.746 RESID 51 (I): CB 37.878 37.878 38.134 -0.256 RESID 51 (I): H 7.694 7.694 7.617 0.077 RESID 52 (Q): N 118.700 118.700 116.668 2.032 RESID 52 (Q): HA 3.768 3.768 3.978 -0.210 RESID 52 (Q): CA 57.616 57.616 56.107 1.509 RESID 52 (Q): CB 28.095 28.095 27.396 0.699 RESID 52 (Q): H 7.910 7.910 7.632 0.278 RESID 53 (A): N 120.010 120.010 120.815 -0.805 RESID 53 (A): HA 4.185 4.185 4.179 0.006 RESID 53 (A): CA 53.071 53.071 52.821 0.250 RESID 53 (A): CB 18.546 18.546 19.319 -0.773 RESID 53 (A): H 7.554 7.554 7.105 0.449 RESID 54 (G): N 105.898 105.898 104.620 1.278 RESID 54 (G): CA 45.605 45.605 44.821 0.784 RESID 54 (G): H 7.692 7.692 7.798 -0.106 RESID 55 (L): N 120.793 120.793 117.675 3.118 RESID 55 (L): HA 4.352 4.352 5.112 -0.760 RESID 55 (L): CA 54.964 54.964 53.539 1.425 RESID 55 (L): CB 42.006 42.006 42.845 -0.839 RESID 55 (L): H 7.669 7.669 7.796 -0.127 RESID 56 (T): N 114.129 114.129 109.882 4.247 RESID 56 (T): HA 4.278 4.278 4.446 -0.168 RESID 56 (T): CA 61.492 61.492 60.201 1.291 RESID 56 (T): CB 69.957 69.957 70.684 -0.727 RESID 56 (T): H 7.928 7.928 7.868 0.060 RESID 57 (A): N 127.280 127.280 124.084 3.196 RESID 57 (A): HA 4.178 4.178 4.340 -0.162 RESID 57 (A): CA 50.568 50.568 51.743 -1.175 RESID 57 (A): CB 17.738 17.738 18.181 -0.443 RESID 57 (A): H 8.110 8.110 8.180 -0.070 RESID 58 (P): HA 4.279 4.279 4.579 -0.300 RESID 58 (P): CA 63.266 63.266 62.453 0.813 RESID 58 (P): CB 31.983 31.983 32.686 -0.703 N HA C CA CB H RESID 3 (I): 6.132 0.710 ----- -0.753 -1.541 2.272 RESID 4 (L): -3.341 -0.169 ----- -1.149 2.277 0.303 RESID 5 (T): 3.047 0.761 ----- 0.385 -0.632 0.931 RESID 6 (R): 4.657 0.152 ----- 0.585 4.451 1.227 RESID 7 (K): 3.246 0.420 ----- -0.676 -1.179 0.873 RESID 8 (V): -0.577 -0.623 ----- 2.928 0.753 -0.660 RESID 9 (G): 0.868 ----- ----- -0.337 ----- 0.358 RESID 10 (E): 0.363 0.010 ----- 1.127 0.371 0.514 RESID 11 (S): -1.178 0.854 ----- 0.710 0.680 0.243 RESID 12 (I): 6.121 -0.217 ----- 0.533 0.136 0.369 RESID 13 (N): 5.156 -0.281 ----- 1.422 -0.094 0.940 RESID 14 (I): 1.296 0.027 ----- -0.179 -3.246 -0.288 RESID 15 (G): 3.134 ----- ----- -0.612 ----- 0.564 RESID 16 (D): -0.852 0.243 ----- 0.900 0.691 0.517 RESID 17 (D): -3.736 -0.044 ----- 0.028 -0.901 0.168 RESID 18 (I): -1.019 0.511 ----- -0.493 -2.239 -0.484 RESID 19 (T): 0.649 0.149 ----- -0.904 -0.386 0.756 RESID 20 (I): 0.844 0.035 ----- -0.339 -1.337 -0.182 RESID 21 (T): 4.224 -0.092 ----- -0.334 -0.318 0.507 RESID 22 (I): -0.226 -0.433 ----- 0.570 -4.745 -0.482 RESID 23 (L): 0.507 0.247 ----- -0.699 -0.152 0.580 RESID 24 (G): 0.701 ----- ----- 1.124 ----- -0.133 RESID 25 (V): 1.927 0.118 ----- 2.142 1.144 0.130 RESID 26 (S): 0.567 0.046 ----- -1.517 -0.078 -0.243 RESID 27 (G): 5.851 ----- ----- 1.227 ----- 0.584 RESID 28 (Q): -0.694 0.086 ----- -2.004 0.334 0.112 RESID 29 (Q): -0.581 -0.012 ----- 0.773 -1.417 0.833 RESID 30 (V): 4.307 0.254 ----- -0.315 -0.524 0.757 RESID 31 (R): 3.047 -0.163 ----- 1.440 -0.051 -0.021 RESID 32 (I): 8.286 -0.411 ----- 0.949 -1.152 0.544 RESID 33 (G): 2.408 ----- ----- 0.946 ----- 0.315 RESID 34 (I): 5.185 0.354 ----- 0.294 -0.761 1.444 RESID 35 (N): 3.960 0.167 ----- -0.044 0.917 0.015 RESID 36 (A): 0.326 -0.221 ----- 0.479 -0.763 0.557 RESID 37 (P): ----- -0.131 ----- 0.736 -0.738 ----- RESID 38 (K): 1.019 -0.339 ----- 0.913 -0.212 0.027 RESID 39 (D): -3.613 -0.173 ----- -1.387 -1.310 0.112 RESID 40 (V): 6.885 -0.468 ----- 2.254 -2.134 0.508 RESID 41 (A): 5.732 0.066 ----- -0.208 -0.306 0.616 RESID 42 (V): 2.894 0.044 ----- -1.782 0.064 0.003 RESID 43 (H): -5.532 0.513 ----- -1.341 5.745 0.426 RESID 44 (R): 0.680 -0.484 ----- 2.676 ----- -0.385 RESID 45 (E): 3.616 0.343 ----- 0.462 0.812 -1.034 RESID 46 (E): -0.166 0.020 ----- 0.284 -2.496 2.124 RESID 47 (I): 5.174 -0.589 ----- -1.434 -5.581 -0.445 RESID 48 (Y): 0.360 -0.363 ----- -0.498 0.168 -0.982 RESID 49 (Q): -0.237 -0.254 ----- 0.989 -0.781 0.480 RESID 50 (R): 3.241 -0.304 ----- 1.877 -0.231 -0.340 RESID 51 (I): 0.252 -0.192 ----- 0.746 -0.256 0.077 RESID 52 (Q): 2.032 -0.210 ----- 1.509 0.699 0.278 RESID 53 (A): -0.805 0.006 ----- 0.250 -0.773 0.449 RESID 54 (G): 1.278 ----- ----- 0.784 ----- -0.106 RESID 55 (L): 3.118 -0.760 ----- 1.425 -0.839 -0.127 RESID 56 (T): 4.247 -0.168 ----- 1.291 -0.727 0.060 RESID 57 (A): 3.196 -0.162 ----- -1.175 -0.443 -0.070 RESID 58 (P): ----- -0.300 ----- 0.813 -0.703 ----- DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 55 Average Difference: -1.750 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 63 Average Difference: -0.014 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 57 Average Difference: -0.304 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 50 Average Difference: 0.396 +/- 1.766 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 55 Average Difference: -0.284 +/- 0.625 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.814 -1.450 RESID 2 (L): HA 4.547 4.547 4.723 -0.176 RESID 2 (L): CA 54.353 54.353 54.451 -0.098 RESID 2 (L): CB 42.514 42.514 42.694 -0.180 RESID 2 (L): H 8.494 8.494 8.368 0.126 RESID 3 (I): N 130.774 130.774 123.249 7.525 RESID 3 (I): HA 5.071 5.071 4.403 0.668 RESID 3 (I): CA 60.083 60.083 61.106 -1.023 RESID 3 (I): CB 37.710 37.710 39.717 -2.007 RESID 3 (I): H 10.676 10.676 8.247 2.429 RESID 4 (L): N 122.204 122.204 127.487 -5.283 RESID 4 (L): HA 4.535 4.535 4.781 -0.246 RESID 4 (L): CA 52.555 52.555 53.699 -1.143 RESID 4 (L): CB 47.177 47.177 44.274 2.903 RESID 4 (L): H 8.587 8.587 8.406 0.181 RESID 5 (T): N 119.940 119.940 117.699 2.241 RESID 5 (T): HA 5.476 5.476 4.659 0.817 RESID 5 (T): CA 61.923 61.923 61.787 0.136 RESID 5 (T): CB 68.963 68.963 69.470 -0.507 RESID 5 (T): H 9.161 9.161 8.265 0.896 RESID 6 (R): N 126.862 126.862 123.062 3.800 RESID 6 (R): HA 5.023 5.023 4.766 0.257 RESID 6 (R): CA 55.325 55.325 54.703 0.622 RESID 6 (R): CB 38.076 38.076 33.200 4.876 RESID 6 (R): H 9.619 9.619 8.424 1.195 RESID 7 (K): N 123.703 123.703 120.679 3.024 RESID 7 (K): HA 5.069 5.069 4.674 0.395 RESID 7 (K): CA 54.427 54.427 55.105 -0.678 RESID 7 (K): CB 34.217 34.217 34.435 -0.218 RESID 7 (K): H 9.450 9.450 9.206 0.244 RESID 8 (V): N 118.617 118.617 118.321 0.296 RESID 8 (V): HA 3.315 3.315 3.811 -0.496 RESID 8 (V): CA 66.050 66.050 63.150 2.900 RESID 8 (V): CB 31.491 31.491 30.678 0.813 RESID 8 (V): H 7.741 7.741 8.357 -0.616 RESID 9 (G): N 116.069 116.069 115.386 0.683 RESID 9 (G): CA 44.524 44.524 44.900 -0.376 RESID 9 (G): H 9.269 9.269 8.522 0.747 RESID 10 (E): N 119.364 119.364 119.978 -0.614 RESID 10 (E): HA 4.891 4.891 4.802 0.089 RESID 10 (E): CA 55.788 55.788 54.425 1.363 RESID 10 (E): CB 32.873 32.873 32.818 0.055 RESID 10 (E): H 8.426 8.426 7.992 0.434 RESID 11 (S): N 112.510 112.510 113.072 -0.562 RESID 11 (S): HA 5.882 5.882 5.290 0.592 RESID 11 (S): CA 57.997 57.997 57.161 0.836 RESID 11 (S): CB 66.884 66.884 66.069 0.815 RESID 11 (S): H 8.672 8.672 8.320 0.352 RESID 12 (I): N 124.592 124.592 119.864 4.728 RESID 12 (I): HA 4.365 4.365 4.531 -0.166 RESID 12 (I): CA 59.814 59.814 59.130 0.684 RESID 12 (I): CB 42.616 42.616 42.261 0.354 RESID 12 (I): H 9.265 9.265 8.882 0.383 RESID 13 (N): N 126.127 126.127 121.273 4.854 RESID 13 (N): HA 4.947 4.947 5.214 -0.267 RESID 13 (N): CA 53.571 53.571 52.198 1.373 RESID 13 (N): CB 41.491 41.491 41.614 -0.123 RESID 13 (N): H 9.318 9.318 8.381 0.937 RESID 14 (I): N 123.984 123.984 122.723 1.261 RESID 14 (I): HA 4.475 4.475 4.448 0.027 RESID 14 (I): CA 60.582 60.582 60.755 -0.173 RESID 14 (I): CB 38.573 38.573 41.812 -3.239 RESID 14 (I): H 8.392 8.392 8.668 -0.276 RESID 15 (G): N 115.533 115.533 112.752 2.781 RESID 15 (G): CA 45.893 45.893 46.161 -0.268 RESID 15 (G): H 9.148 9.148 8.624 0.524 RESID 16 (D): N 121.039 121.039 122.756 -1.717 RESID 16 (D): HA 4.969 4.969 4.733 0.236 RESID 16 (D): CA 55.256 55.256 54.347 0.909 RESID 16 (D): CB 42.342 42.342 41.723 0.619 RESID 16 (D): H 8.809 8.809 8.404 0.405 RESID 17 (D): N 115.538 115.538 119.923 -4.385 RESID 17 (D): HA 4.749 4.749 4.866 -0.117 RESID 17 (D): CA 54.134 54.134 54.211 -0.077 RESID 17 (D): CB 42.578 42.578 43.587 -1.009 RESID 17 (D): H 8.140 8.140 8.055 0.085 RESID 18 (I): N 118.702 118.702 119.961 -1.259 RESID 18 (I): HA 5.239 5.239 4.717 0.522 RESID 18 (I): CA 60.037 60.037 60.377 -0.340 RESID 18 (I): CB 39.755 39.755 41.913 -2.158 RESID 18 (I): H 7.183 7.183 7.727 -0.544 RESID 19 (T): N 122.806 122.806 122.308 0.498 RESID 19 (T): HA 5.110 5.110 5.010 0.100 RESID 19 (T): CA 60.845 60.845 61.481 -0.636 RESID 19 (T): CB 71.703 71.703 72.107 -0.404 RESID 19 (T): H 8.993 8.993 8.326 0.667 RESID 20 (I): N 123.302 123.302 122.642 0.660 RESID 20 (I): HA 4.891 4.891 4.782 0.109 RESID 20 (I): CA 58.946 58.946 59.281 -0.335 RESID 20 (I): CB 40.382 40.382 41.837 -1.455 RESID 20 (I): H 8.918 8.918 9.137 -0.219 RESID 21 (T): N 123.751 123.751 118.866 4.885 RESID 21 (T): HA 4.837 4.837 4.966 -0.129 RESID 21 (T): CA 61.523 61.523 61.390 0.133 RESID 21 (T): CB 71.939 71.939 72.219 -0.280 RESID 21 (T): H 9.398 9.398 8.972 0.426 RESID 22 (I): N 125.736 125.736 125.364 0.372 RESID 22 (I): HA 4.119 4.119 4.484 -0.365 RESID 22 (I): CA 59.111 59.111 58.670 0.441 RESID 22 (I): CB 33.929 33.929 38.862 -4.933 RESID 22 (I): H 8.053 8.053 8.356 -0.303 RESID 23 (L): N 129.499 129.499 129.393 0.106 RESID 23 (L): HA 4.529 4.529 4.344 0.185 RESID 23 (L): CA 55.574 55.574 56.164 -0.590 RESID 23 (L): CB 41.923 41.923 42.235 -0.312 RESID 23 (L): H 8.890 8.890 8.285 0.605 RESID 24 (G): N 104.858 104.858 103.464 1.394 RESID 24 (G): CA 46.001 46.001 44.294 1.708 RESID 24 (G): H 7.565 7.565 7.647 -0.082 RESID 25 (V): N 120.794 120.794 118.306 2.488 RESID 25 (V): HA 4.670 4.670 4.359 0.311 RESID 25 (V): CA 61.459 61.459 61.490 -0.031 RESID 25 (V): CB 35.692 35.692 33.038 2.654 RESID 25 (V): H 8.477 8.477 8.133 0.344 RESID 26 (S): N 122.022 122.022 117.316 4.706 RESID 26 (S): HA 4.691 4.691 4.562 0.129 RESID 26 (S): CA 56.322 56.322 58.218 -1.896 RESID 26 (S): CB 63.731 63.731 63.850 -0.119 RESID 26 (S): H 8.619 8.619 8.757 -0.138 RESID 27 (G): N 118.775 118.775 112.028 6.747 RESID 27 (G): CA 47.626 47.626 45.434 2.192 RESID 27 (G): H 8.969 8.969 8.095 0.874 RESID 28 (Q): N 124.390 124.390 124.605 -0.215 RESID 28 (Q): HA 4.324 4.324 4.229 0.095 RESID 28 (Q): CA 54.980 54.980 56.540 -1.560 RESID 28 (Q): CB 29.553 29.553 28.843 0.710 RESID 28 (Q): H 8.761 8.761 8.651 0.110 RESID 29 (Q): N 116.885 116.885 118.151 -1.266 RESID 29 (Q): HA 4.651 4.651 4.596 0.055 RESID 29 (Q): CA 55.364 55.364 54.963 0.401 RESID 29 (Q): CB 31.289 31.289 31.865 -0.576 RESID 29 (Q): H 8.307 8.307 7.498 0.809 RESID 30 (V): N 123.399 123.399 118.338 5.061 RESID 30 (V): HA 4.602 4.602 4.559 0.043 RESID 30 (V): CA 60.710 60.710 61.108 -0.398 RESID 30 (V): CB 34.560 34.560 35.359 -0.799 RESID 30 (V): H 9.103 9.103 8.237 0.866 RESID 31 (R): N 128.722 128.722 126.907 1.815 RESID 31 (R): HA 4.659 4.659 4.849 -0.190 RESID 31 (R): CA 55.755 55.755 54.798 0.957 RESID 31 (R): CB 31.871 31.871 32.981 -1.110 RESID 31 (R): H 8.750 8.750 8.732 0.018 RESID 32 (I): N 127.760 127.760 119.605 8.155 RESID 32 (I): HA 4.652 4.652 4.968 -0.316 RESID 32 (I): CA 59.738 59.738 58.747 0.991 RESID 32 (I): CB 41.082 41.082 41.907 -0.825 RESID 32 (I): H 9.069 9.069 8.513 0.556 RESID 33 (G): N 112.098 112.098 109.666 2.432 RESID 33 (G): CA 44.565 44.565 43.582 0.983 RESID 33 (G): H 9.075 9.075 8.825 0.250 RESID 34 (I): N 124.988 124.988 119.384 5.604 RESID 34 (I): HA 4.863 4.863 4.532 0.331 RESID 34 (I): CA 61.053 61.053 60.728 0.325 RESID 34 (I): CB 41.339 41.339 42.245 -0.906 RESID 34 (I): H 9.654 9.654 8.259 1.395 RESID 35 (N): N 129.566 129.566 124.042 5.524 RESID 35 (N): HA 5.102 5.102 4.963 0.139 RESID 35 (N): CA 52.166 52.166 52.837 -0.671 RESID 35 (N): CB 40.191 40.191 39.652 0.539 RESID 35 (N): H 9.013 9.013 8.983 0.030 RESID 36 (A): N 125.469 125.469 124.119 1.350 RESID 36 (A): HA 5.066 5.066 5.250 -0.184 RESID 36 (A): CA 49.445 49.445 49.017 0.428 RESID 36 (A): CB 19.884 19.884 20.865 -0.981 RESID 36 (A): H 8.205 8.205 7.786 0.419 RESID 37 (P): HA 4.415 4.415 4.569 -0.154 RESID 37 (P): CA 62.961 62.961 62.321 0.640 RESID 37 (P): CB 32.374 32.374 32.782 -0.408 RESID 38 (K): N 121.088 121.088 120.069 1.019 RESID 38 (K): HA 3.794 3.794 4.133 -0.339 RESID 38 (K): CA 58.747 58.747 57.844 0.902 RESID 38 (K): CB 31.857 31.857 32.080 -0.223 RESID 38 (K): H 8.581 8.581 8.561 0.020 RESID 39 (D): N 113.879 113.879 117.485 -3.606 RESID 39 (D): HA 4.364 4.364 4.548 -0.184 RESID 39 (D): CA 54.027 54.027 55.407 -1.380 RESID 39 (D): CB 39.749 39.749 41.086 -1.337 RESID 39 (D): H 8.164 8.164 8.050 0.114 RESID 40 (V): N 122.755 122.755 115.860 6.895 RESID 40 (V): HA 3.975 3.975 4.451 -0.476 RESID 40 (V): CA 61.937 61.937 59.674 2.263 RESID 40 (V): CB 31.941 31.941 34.119 -2.178 RESID 40 (V): H 8.053 8.053 7.554 0.499 RESID 41 (A): N 133.718 133.718 127.874 5.844 RESID 41 (A): HA 4.445 4.445 4.439 0.006 RESID 41 (A): CA 52.269 52.269 52.738 -0.469 RESID 41 (A): CB 19.053 19.053 19.461 -0.408 RESID 41 (A): H 8.927 8.927 8.334 0.593 RESID 42 (V): N 125.374 125.374 123.124 2.250 RESID 42 (V): HA 4.384 4.384 4.327 0.057 RESID 42 (V): CA 60.485 60.485 62.436 -1.951 RESID 42 (V): CB 33.636 33.636 33.273 0.363 RESID 42 (V): H 7.899 7.899 7.967 -0.068 RESID 43 (H): N 118.709 118.709 125.045 -6.336 RESID 43 (H): HA 5.505 5.505 5.053 0.452 RESID 43 (H): CA 53.758 53.758 55.149 -1.391 RESID 43 (H): CB 37.671 37.671 32.018 5.653 RESID 43 (H): H 8.580 8.580 8.214 0.366 RESID 44 (R): N 121.721 121.721 121.241 0.480 RESID 44 (R): HA 3.923 3.923 4.377 -0.454 RESID 44 (R): CA 58.392 58.392 56.132 2.260 RESID 44 (R): H 8.396 8.396 8.670 -0.274 RESID 45 (E): N 126.002 126.002 122.076 3.926 RESID 45 (E): HA 4.384 4.384 4.064 0.320 RESID 45 (E): CA 59.792 59.792 58.961 0.831 RESID 45 (E): CB 29.945 29.945 29.192 0.753 RESID 45 (E): H 7.892 7.892 8.988 -1.096 RESID 46 (E): N 118.201 118.201 118.224 -0.023 RESID 46 (E): HA 4.212 4.212 4.233 -0.021 RESID 46 (E): CA 58.717 58.717 57.980 0.737 RESID 46 (E): CB 27.031 27.031 29.484 -2.453 RESID 46 (E): H 10.804 10.804 8.651 2.153 RESID 47 (I): N 122.295 122.295 117.917 4.378 RESID 47 (I): HA 3.526 3.526 4.097 -0.571 RESID 47 (I): CA 60.756 60.756 62.232 -1.476 RESID 47 (I): CB 34.770 34.770 40.119 -5.349 RESID 47 (I): H 7.177 7.177 7.545 -0.368 RESID 48 (Y): N 122.359 122.359 121.989 0.370 RESID 48 (Y): HA 3.542 3.542 3.832 -0.290 RESID 48 (Y): CA 62.507 62.507 62.937 -0.430 RESID 48 (Y): CB 39.069 39.069 38.778 0.291 RESID 48 (Y): H 7.949 7.949 8.543 -0.594 RESID 49 (Q): N 115.099 115.099 115.364 -0.265 RESID 49 (Q): HA 3.821 3.821 4.065 -0.244 RESID 49 (Q): CA 58.633 58.633 57.756 0.877 RESID 49 (Q): CB 28.038 28.038 28.782 -0.744 RESID 49 (Q): H 8.597 8.597 8.134 0.463 RESID 50 (R): N 120.635 120.635 117.429 3.206 RESID 50 (R): HA 3.938 3.938 4.239 -0.301 RESID 50 (R): CA 59.616 59.616 57.741 1.875 RESID 50 (R): CB 30.462 30.462 30.667 -0.205 RESID 50 (R): H 7.134 7.134 7.492 -0.358 RESID 51 (I): N 120.637 120.637 120.390 0.247 RESID 51 (I): HA 3.521 3.521 3.712 -0.191 RESID 51 (I): CA 65.010 65.010 64.240 0.770 RESID 51 (I): CB 37.878 37.878 38.101 -0.223 RESID 51 (I): H 7.694 7.694 7.511 0.183 RESID 52 (Q): N 118.700 118.700 116.661 2.039 RESID 52 (Q): HA 3.768 3.768 3.987 -0.219 RESID 52 (Q): CA 57.616 57.616 56.067 1.549 RESID 52 (Q): CB 28.095 28.095 27.450 0.645 RESID 52 (Q): H 7.910 7.910 7.567 0.343 RESID 53 (A): N 120.010 120.010 120.702 -0.692 RESID 53 (A): HA 4.185 4.185 4.186 -0.001 RESID 53 (A): CA 53.071 53.071 52.765 0.306 RESID 53 (A): CB 18.546 18.546 19.295 -0.749 RESID 53 (A): H 7.554 7.554 7.090 0.464 RESID 54 (G): N 105.898 105.898 104.687 1.211 RESID 54 (G): CA 45.605 45.605 44.833 0.772 RESID 54 (G): H 7.692 7.692 7.777 -0.085 RESID 55 (L): N 120.793 120.793 117.743 3.050 RESID 55 (L): HA 4.352 4.352 5.133 -0.781 RESID 55 (L): CA 54.964 54.964 53.627 1.337 RESID 55 (L): CB 42.006 42.006 43.034 -1.028 RESID 55 (L): H 7.669 7.669 7.760 -0.091 RESID 56 (T): N 114.129 114.129 109.189 4.940 RESID 56 (T): HA 4.278 4.278 4.525 -0.247 RESID 56 (T): CA 61.492 61.492 60.083 1.409 RESID 56 (T): CB 69.957 69.957 70.840 -0.883 RESID 56 (T): H 7.928 7.928 7.783 0.145 RESID 57 (A): N 127.280 127.280 123.948 3.332 RESID 57 (A): HA 4.178 4.178 4.359 -0.181 RESID 57 (A): CA 50.568 50.568 51.241 -0.673 RESID 57 (A): CB 17.738 17.738 18.218 -0.480 RESID 57 (A): H 8.110 8.110 8.316 -0.206 RESID 58 (P): HA 4.279 4.279 4.572 -0.293 RESID 58 (P): CA 63.266 63.266 62.072 1.194 RESID 58 (P): CB 31.983 31.983 32.499 -0.516 N HA C CA CB H RESID 3 (I): 7.525 0.668 ----- -1.023 -2.007 2.429 RESID 4 (L): -5.283 -0.246 ----- -1.143 2.903 0.181 RESID 5 (T): 2.241 0.817 ----- 0.136 -0.507 0.896 RESID 6 (R): 3.800 0.257 ----- 0.622 4.876 1.195 RESID 7 (K): 3.024 0.395 ----- -0.678 -0.218 0.244 RESID 8 (V): 0.296 -0.496 ----- 2.900 0.813 -0.616 RESID 9 (G): 0.683 ----- ----- -0.376 ----- 0.747 RESID 10 (E): -0.614 0.089 ----- 1.363 0.055 0.434 RESID 11 (S): -0.562 0.592 ----- 0.836 0.815 0.352 RESID 12 (I): 4.728 -0.166 ----- 0.684 0.354 0.383 RESID 13 (N): 4.854 -0.267 ----- 1.373 -0.123 0.937 RESID 14 (I): 1.261 0.027 ----- -0.173 -3.239 -0.276 RESID 15 (G): 2.781 ----- ----- -0.268 ----- 0.524 RESID 16 (D): -1.717 0.236 ----- 0.909 0.619 0.405 RESID 17 (D): -4.385 -0.117 ----- -0.077 -1.009 0.085 RESID 18 (I): -1.259 0.522 ----- -0.340 -2.158 -0.544 RESID 19 (T): 0.498 0.100 ----- -0.636 -0.404 0.667 RESID 20 (I): 0.660 0.109 ----- -0.335 -1.455 -0.219 RESID 21 (T): 4.885 -0.129 ----- 0.133 -0.280 0.426 RESID 22 (I): 0.372 -0.365 ----- 0.441 -4.933 -0.303 RESID 23 (L): 0.106 0.185 ----- -0.590 -0.312 0.605 RESID 24 (G): 1.394 ----- ----- 1.708 ----- -0.082 RESID 25 (V): 2.488 0.311 ----- -0.031 2.654 0.344 RESID 26 (S): 4.706 0.129 ----- -1.896 -0.119 -0.138 RESID 27 (G): 6.747 ----- ----- 2.192 ----- 0.874 RESID 28 (Q): -0.215 0.095 ----- -1.560 0.710 0.110 RESID 29 (Q): -1.266 0.055 ----- 0.401 -0.576 0.809 RESID 30 (V): 5.061 0.043 ----- -0.398 -0.799 0.866 RESID 31 (R): 1.815 -0.190 ----- 0.957 -1.110 0.018 RESID 32 (I): 8.155 -0.316 ----- 0.991 -0.825 0.556 RESID 33 (G): 2.432 ----- ----- 0.983 ----- 0.250 RESID 34 (I): 5.604 0.331 ----- 0.325 -0.906 1.395 RESID 35 (N): 5.524 0.139 ----- -0.671 0.539 0.030 RESID 36 (A): 1.350 -0.184 ----- 0.428 -0.981 0.419 RESID 37 (P): ----- -0.154 ----- 0.640 -0.408 ----- RESID 38 (K): 1.019 -0.339 ----- 0.902 -0.223 0.020 RESID 39 (D): -3.606 -0.184 ----- -1.380 -1.337 0.114 RESID 40 (V): 6.895 -0.476 ----- 2.263 -2.178 0.499 RESID 41 (A): 5.844 0.006 ----- -0.469 -0.408 0.593 RESID 42 (V): 2.250 0.057 ----- -1.951 0.363 -0.068 RESID 43 (H): -6.336 0.452 ----- -1.391 5.653 0.366 RESID 44 (R): 0.480 -0.454 ----- 2.260 ----- -0.274 RESID 45 (E): 3.926 0.320 ----- 0.831 0.753 -1.096 RESID 46 (E): -0.023 -0.021 ----- 0.737 -2.453 2.153 RESID 47 (I): 4.378 -0.571 ----- -1.476 -5.349 -0.368 RESID 48 (Y): 0.370 -0.290 ----- -0.430 0.291 -0.594 RESID 49 (Q): -0.265 -0.244 ----- 0.877 -0.744 0.463 RESID 50 (R): 3.206 -0.301 ----- 1.875 -0.205 -0.358 RESID 51 (I): 0.247 -0.191 ----- 0.770 -0.223 0.183 RESID 52 (Q): 2.039 -0.219 ----- 1.549 0.645 0.343 RESID 53 (A): -0.692 -0.001 ----- 0.306 -0.749 0.464 RESID 54 (G): 1.211 ----- ----- 0.772 ----- -0.085 RESID 55 (L): 3.050 -0.781 ----- 1.337 -1.028 -0.091 RESID 56 (T): 4.940 -0.247 ----- 1.409 -0.883 0.145 RESID 57 (A): 3.332 -0.181 ----- -0.673 -0.480 -0.206 RESID 58 (P): ----- -0.293 ----- 1.194 -0.516 ----- DATA CS_STAT_INFO N RMS: 3.567 ppm Count: 55 Average Difference: -1.791 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 63 Average Difference: -0.010 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 57 Average Difference: -0.299 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 50 Average Difference: 0.346 +/- 1.842 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 55 Average Difference: -0.297 +/- 0.614 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.538 -1.174 RESID 2 (L): HA 4.547 4.547 4.808 -0.261 RESID 2 (L): CA 54.353 54.353 54.383 -0.030 RESID 2 (L): CB 42.514 42.514 42.714 -0.200 RESID 2 (L): H 8.494 8.494 8.370 0.124 RESID 3 (I): N 130.774 130.774 123.436 7.338 RESID 3 (I): HA 5.071 5.071 4.470 0.601 RESID 3 (I): CA 60.083 60.083 60.973 -0.890 RESID 3 (I): CB 37.710 37.710 39.902 -2.192 RESID 3 (I): H 10.676 10.676 8.354 2.322 RESID 4 (L): N 122.204 122.204 125.240 -3.036 RESID 4 (L): HA 4.535 4.535 4.693 -0.158 RESID 4 (L): CA 52.555 52.555 53.808 -1.253 RESID 4 (L): CB 47.177 47.177 44.856 2.321 RESID 4 (L): H 8.587 8.587 8.281 0.306 RESID 5 (T): N 119.940 119.940 117.552 2.388 RESID 5 (T): HA 5.476 5.476 4.768 0.708 RESID 5 (T): CA 61.923 61.923 61.495 0.429 RESID 5 (T): CB 68.963 68.963 69.547 -0.584 RESID 5 (T): H 9.161 9.161 8.265 0.896 RESID 6 (R): N 126.862 126.862 121.398 5.464 RESID 6 (R): HA 5.023 5.023 5.028 -0.005 RESID 6 (R): CA 55.325 55.325 54.762 0.563 RESID 6 (R): CB 38.076 38.076 33.744 4.332 RESID 6 (R): H 9.619 9.619 8.404 1.215 RESID 7 (K): N 123.703 123.703 120.007 3.696 RESID 7 (K): HA 5.069 5.069 4.608 0.461 RESID 7 (K): CA 54.427 54.427 54.456 -0.029 RESID 7 (K): CB 34.217 34.217 34.216 0.001 RESID 7 (K): H 9.450 9.450 9.157 0.293 RESID 8 (V): N 118.617 118.617 120.935 -2.318 RESID 8 (V): HA 3.315 3.315 3.773 -0.458 RESID 8 (V): CA 66.050 66.050 64.499 1.551 RESID 8 (V): CB 31.491 31.491 29.926 1.565 RESID 8 (V): H 7.741 7.741 8.450 -0.709 RESID 9 (G): N 116.069 116.069 116.368 -0.299 RESID 9 (G): CA 44.524 44.524 44.774 -0.250 RESID 9 (G): H 9.269 9.269 8.832 0.437 RESID 10 (E): N 119.364 119.364 119.927 -0.563 RESID 10 (E): HA 4.891 4.891 4.823 0.068 RESID 10 (E): CA 55.788 55.788 54.445 1.343 RESID 10 (E): CB 32.873 32.873 32.400 0.473 RESID 10 (E): H 8.426 8.426 7.952 0.474 RESID 11 (S): N 112.510 112.510 113.411 -0.901 RESID 11 (S): HA 5.882 5.882 5.269 0.613 RESID 11 (S): CA 57.997 57.997 57.186 0.811 RESID 11 (S): CB 66.884 66.884 66.368 0.516 RESID 11 (S): H 8.672 8.672 8.352 0.320 RESID 12 (I): N 124.592 124.592 119.678 4.914 RESID 12 (I): HA 4.365 4.365 4.593 -0.228 RESID 12 (I): CA 59.814 59.814 59.266 0.548 RESID 12 (I): CB 42.616 42.616 42.465 0.151 RESID 12 (I): H 9.265 9.265 8.902 0.363 RESID 13 (N): N 126.127 126.127 121.473 4.654 RESID 13 (N): HA 4.947 4.947 5.229 -0.282 RESID 13 (N): CA 53.571 53.571 52.273 1.298 RESID 13 (N): CB 41.491 41.491 41.697 -0.206 RESID 13 (N): H 9.318 9.318 8.383 0.935 RESID 14 (I): N 123.984 123.984 122.856 1.128 RESID 14 (I): HA 4.475 4.475 4.460 0.015 RESID 14 (I): CA 60.582 60.582 60.752 -0.170 RESID 14 (I): CB 38.573 38.573 41.587 -3.014 RESID 14 (I): H 8.392 8.392 8.593 -0.201 RESID 15 (G): N 115.533 115.533 113.272 2.261 RESID 15 (G): CA 45.893 45.893 46.118 -0.225 RESID 15 (G): H 9.148 9.148 8.630 0.518 RESID 16 (D): N 121.039 121.039 122.758 -1.719 RESID 16 (D): HA 4.969 4.969 4.734 0.235 RESID 16 (D): CA 55.256 55.256 54.326 0.930 RESID 16 (D): CB 42.342 42.342 41.748 0.594 RESID 16 (D): H 8.809 8.809 8.395 0.414 RESID 17 (D): N 115.538 115.538 119.877 -4.339 RESID 17 (D): HA 4.749 4.749 4.851 -0.102 RESID 17 (D): CA 54.134 54.134 54.103 0.031 RESID 17 (D): CB 42.578 42.578 43.850 -1.272 RESID 17 (D): H 8.140 8.140 7.951 0.189 RESID 18 (I): N 118.702 118.702 120.263 -1.561 RESID 18 (I): HA 5.239 5.239 4.855 0.384 RESID 18 (I): CA 60.037 60.037 60.491 -0.454 RESID 18 (I): CB 39.755 39.755 41.876 -2.121 RESID 18 (I): H 7.183 7.183 7.671 -0.488 RESID 19 (T): N 122.806 122.806 122.327 0.479 RESID 19 (T): HA 5.110 5.110 4.979 0.131 RESID 19 (T): CA 60.845 60.845 61.690 -0.845 RESID 19 (T): CB 71.703 71.703 72.156 -0.453 RESID 19 (T): H 8.993 8.993 8.195 0.798 RESID 20 (I): N 123.302 123.302 122.536 0.766 RESID 20 (I): HA 4.891 4.891 4.994 -0.103 RESID 20 (I): CA 58.946 58.946 59.049 -0.103 RESID 20 (I): CB 40.382 40.382 41.794 -1.412 RESID 20 (I): H 8.918 8.918 9.149 -0.231 RESID 21 (T): N 123.751 123.751 119.091 4.660 RESID 21 (T): HA 4.837 4.837 5.011 -0.174 RESID 21 (T): CA 61.523 61.523 61.522 0.001 RESID 21 (T): CB 71.939 71.939 72.621 -0.682 RESID 21 (T): H 9.398 9.398 8.796 0.602 RESID 22 (I): N 125.736 125.736 126.616 -0.880 RESID 22 (I): HA 4.119 4.119 4.526 -0.407 RESID 22 (I): CA 59.111 59.111 58.631 0.480 RESID 22 (I): CB 33.929 33.929 38.172 -4.243 RESID 22 (I): H 8.053 8.053 8.412 -0.359 RESID 23 (L): N 129.499 129.499 128.987 0.512 RESID 23 (L): HA 4.529 4.529 4.340 0.189 RESID 23 (L): CA 55.574 55.574 56.035 -0.461 RESID 23 (L): CB 41.923 41.923 42.010 -0.087 RESID 23 (L): H 8.890 8.890 8.404 0.486 RESID 24 (G): N 104.858 104.858 103.141 1.717 RESID 24 (G): CA 46.001 46.001 45.317 0.684 RESID 24 (G): H 7.565 7.565 7.791 -0.226 RESID 25 (V): N 120.794 120.794 119.585 1.209 RESID 25 (V): HA 4.670 4.670 4.588 0.082 RESID 25 (V): CA 61.459 61.459 60.166 1.293 RESID 25 (V): CB 35.692 35.692 34.926 0.766 RESID 25 (V): H 8.477 8.477 8.346 0.131 RESID 26 (S): N 122.022 122.022 122.704 -0.682 RESID 26 (S): HA 4.691 4.691 4.678 0.013 RESID 26 (S): CA 56.322 56.322 58.001 -1.679 RESID 26 (S): CB 63.731 63.731 65.675 -1.944 RESID 26 (S): H 8.619 8.619 8.645 -0.026 RESID 27 (G): N 118.775 118.775 114.393 4.382 RESID 27 (G): CA 47.626 47.626 45.897 1.730 RESID 27 (G): H 8.969 8.969 8.683 0.286 RESID 28 (Q): N 124.390 124.390 122.874 1.516 RESID 28 (Q): HA 4.324 4.324 4.256 0.068 RESID 28 (Q): CA 54.980 54.980 56.345 -1.365 RESID 28 (Q): CB 29.553 29.553 28.890 0.663 RESID 28 (Q): H 8.761 8.761 8.751 0.010 RESID 29 (Q): N 116.885 116.885 118.138 -1.253 RESID 29 (Q): HA 4.651 4.651 4.698 -0.047 RESID 29 (Q): CA 55.364 55.364 54.564 0.800 RESID 29 (Q): CB 31.289 31.289 32.880 -1.591 RESID 29 (Q): H 8.307 8.307 7.964 0.343 RESID 30 (V): N 123.399 123.399 119.679 3.720 RESID 30 (V): HA 4.602 4.602 4.279 0.323 RESID 30 (V): CA 60.710 60.710 61.705 -0.994 RESID 30 (V): CB 34.560 34.560 35.607 -1.047 RESID 30 (V): H 9.103 9.103 8.449 0.654 RESID 31 (R): N 128.722 128.722 127.105 1.617 RESID 31 (R): HA 4.659 4.659 4.871 -0.212 RESID 31 (R): CA 55.755 55.755 54.113 1.642 RESID 31 (R): CB 31.871 31.871 31.595 0.276 RESID 31 (R): H 8.750 8.750 8.824 -0.074 RESID 32 (I): N 127.760 127.760 119.320 8.440 RESID 32 (I): HA 4.652 4.652 5.103 -0.451 RESID 32 (I): CA 59.738 59.738 58.654 1.083 RESID 32 (I): CB 41.082 41.082 42.342 -1.260 RESID 32 (I): H 9.069 9.069 8.494 0.575 RESID 33 (G): N 112.098 112.098 109.056 3.042 RESID 33 (G): CA 44.565 44.565 43.627 0.938 RESID 33 (G): H 9.075 9.075 8.611 0.464 RESID 34 (I): N 124.988 124.988 119.566 5.422 RESID 34 (I): HA 4.863 4.863 4.580 0.283 RESID 34 (I): CA 61.053 61.053 60.623 0.430 RESID 34 (I): CB 41.339 41.339 42.141 -0.802 RESID 34 (I): H 9.654 9.654 8.222 1.432 RESID 35 (N): N 129.566 129.566 125.023 4.543 RESID 35 (N): HA 5.102 5.102 4.905 0.197 RESID 35 (N): CA 52.166 52.166 52.561 -0.395 RESID 35 (N): CB 40.191 40.191 39.806 0.386 RESID 35 (N): H 9.013 9.013 8.966 0.047 RESID 36 (A): N 125.469 125.469 124.602 0.867 RESID 36 (A): HA 5.066 5.066 5.346 -0.280 RESID 36 (A): CA 49.445 49.445 48.898 0.547 RESID 36 (A): CB 19.884 19.884 20.458 -0.574 RESID 36 (A): H 8.205 8.205 7.725 0.480 RESID 37 (P): HA 4.415 4.415 4.543 -0.128 RESID 37 (P): CA 62.961 62.961 62.244 0.717 RESID 37 (P): CB 32.374 32.374 33.118 -0.744 RESID 38 (K): N 121.088 121.088 120.365 0.723 RESID 38 (K): HA 3.794 3.794 4.151 -0.357 RESID 38 (K): CA 58.747 58.747 57.822 0.925 RESID 38 (K): CB 31.857 31.857 32.066 -0.209 RESID 38 (K): H 8.581 8.581 8.564 0.017 RESID 39 (D): N 113.879 113.879 117.450 -3.571 RESID 39 (D): HA 4.364 4.364 4.537 -0.173 RESID 39 (D): CA 54.027 54.027 55.626 -1.599 RESID 39 (D): CB 39.749 39.749 41.103 -1.354 RESID 39 (D): H 8.164 8.164 8.067 0.097 RESID 40 (V): N 122.755 122.755 115.544 7.211 RESID 40 (V): HA 3.975 3.975 4.414 -0.439 RESID 40 (V): CA 61.937 61.937 59.989 1.948 RESID 40 (V): CB 31.941 31.941 34.578 -2.637 RESID 40 (V): H 8.053 8.053 7.475 0.578 RESID 41 (A): N 133.718 133.718 127.077 6.641 RESID 41 (A): HA 4.445 4.445 4.397 0.048 RESID 41 (A): CA 52.269 52.269 52.663 -0.395 RESID 41 (A): CB 19.053 19.053 19.398 -0.346 RESID 41 (A): H 8.927 8.927 8.211 0.716 RESID 42 (V): N 125.374 125.374 122.658 2.716 RESID 42 (V): HA 4.384 4.384 4.307 0.077 RESID 42 (V): CA 60.485 60.485 62.786 -2.301 RESID 42 (V): CB 33.636 33.636 33.531 0.105 RESID 42 (V): H 7.899 7.899 8.287 -0.388 RESID 43 (H): N 118.709 118.709 124.921 -6.212 RESID 43 (H): HA 5.505 5.505 5.013 0.492 RESID 43 (H): CA 53.758 53.758 54.878 -1.120 RESID 43 (H): CB 37.671 37.671 33.053 4.618 RESID 43 (H): H 8.580 8.580 8.208 0.372 RESID 44 (R): N 121.721 121.721 121.421 0.300 RESID 44 (R): HA 3.923 3.923 4.449 -0.526 RESID 44 (R): CA 58.392 58.392 55.982 2.410 RESID 44 (R): H 8.396 8.396 8.675 -0.279 RESID 45 (E): N 126.002 126.002 122.518 3.484 RESID 45 (E): HA 4.384 4.384 4.074 0.310 RESID 45 (E): CA 59.792 59.792 59.726 0.066 RESID 45 (E): CB 29.945 29.945 29.456 0.489 RESID 45 (E): H 7.892 7.892 8.989 -1.097 RESID 46 (E): N 118.201 118.201 118.428 -0.227 RESID 46 (E): HA 4.212 4.212 4.183 0.029 RESID 46 (E): CA 58.717 58.717 58.282 0.435 RESID 46 (E): CB 27.031 27.031 29.278 -2.247 RESID 46 (E): H 10.804 10.804 8.723 2.081 RESID 47 (I): N 122.295 122.295 117.406 4.889 RESID 47 (I): HA 3.526 3.526 4.101 -0.575 RESID 47 (I): CA 60.756 60.756 62.101 -1.345 RESID 47 (I): CB 34.770 34.770 40.453 -5.683 RESID 47 (I): H 7.177 7.177 7.507 -0.330 RESID 48 (Y): N 122.359 122.359 122.449 -0.090 RESID 48 (Y): HA 3.542 3.542 3.922 -0.380 RESID 48 (Y): CA 62.507 62.507 62.533 -0.026 RESID 48 (Y): CB 39.069 39.069 38.849 0.220 RESID 48 (Y): H 7.949 7.949 8.881 -0.932 RESID 49 (Q): N 115.099 115.099 115.498 -0.399 RESID 49 (Q): HA 3.821 3.821 4.063 -0.242 RESID 49 (Q): CA 58.633 58.633 57.755 0.878 RESID 49 (Q): CB 28.038 28.038 28.802 -0.764 RESID 49 (Q): H 8.597 8.597 7.864 0.733 RESID 50 (R): N 120.635 120.635 117.399 3.236 RESID 50 (R): HA 3.938 3.938 4.238 -0.300 RESID 50 (R): CA 59.616 59.616 57.741 1.875 RESID 50 (R): CB 30.462 30.462 30.680 -0.218 RESID 50 (R): H 7.134 7.134 7.494 -0.360 RESID 51 (I): N 120.637 120.637 120.332 0.305 RESID 51 (I): HA 3.521 3.521 3.726 -0.205 RESID 51 (I): CA 65.010 65.010 64.243 0.767 RESID 51 (I): CB 37.878 37.878 38.144 -0.266 RESID 51 (I): H 7.694 7.694 7.583 0.111 RESID 52 (Q): N 118.700 118.700 116.857 1.843 RESID 52 (Q): HA 3.768 3.768 3.977 -0.209 RESID 52 (Q): CA 57.616 57.616 56.083 1.533 RESID 52 (Q): CB 28.095 28.095 27.470 0.625 RESID 52 (Q): H 7.910 7.910 7.651 0.259 RESID 53 (A): N 120.010 120.010 120.717 -0.707 RESID 53 (A): HA 4.185 4.185 4.170 0.015 RESID 53 (A): CA 53.071 53.071 52.803 0.268 RESID 53 (A): CB 18.546 18.546 19.241 -0.695 RESID 53 (A): H 7.554 7.554 7.130 0.424 RESID 54 (G): N 105.898 105.898 104.575 1.323 RESID 54 (G): CA 45.605 45.605 44.827 0.778 RESID 54 (G): H 7.692 7.692 7.785 -0.093 RESID 55 (L): N 120.793 120.793 117.669 3.124 RESID 55 (L): HA 4.352 4.352 5.129 -0.777 RESID 55 (L): CA 54.964 54.964 53.632 1.332 RESID 55 (L): CB 42.006 42.006 43.095 -1.089 RESID 55 (L): H 7.669 7.669 7.877 -0.208 RESID 56 (T): N 114.129 114.129 108.706 5.423 RESID 56 (T): HA 4.278 4.278 4.485 -0.207 RESID 56 (T): CA 61.492 61.492 59.917 1.575 RESID 56 (T): CB 69.957 69.957 70.824 -0.867 RESID 56 (T): H 7.928 7.928 7.781 0.147 RESID 57 (A): N 127.280 127.280 123.202 4.078 RESID 57 (A): HA 4.178 4.178 4.325 -0.147 RESID 57 (A): CA 50.568 50.568 51.532 -0.964 RESID 57 (A): CB 17.738 17.738 18.416 -0.678 RESID 57 (A): H 8.110 8.110 8.299 -0.189 RESID 58 (P): HA 4.279 4.279 4.368 -0.089 RESID 58 (P): CA 63.266 63.266 63.287 -0.021 RESID 58 (P): CB 31.983 31.983 32.258 -0.275 N HA C CA CB H RESID 3 (I): 7.338 0.601 ----- -0.890 -2.192 2.322 RESID 4 (L): -3.036 -0.158 ----- -1.253 2.321 0.306 RESID 5 (T): 2.388 0.708 ----- 0.429 -0.584 0.896 RESID 6 (R): 5.464 -0.005 ----- 0.563 4.332 1.215 RESID 7 (K): 3.696 0.461 ----- -0.029 0.001 0.293 RESID 8 (V): -2.318 -0.458 ----- 1.551 1.565 -0.709 RESID 9 (G): -0.299 ----- ----- -0.250 ----- 0.437 RESID 10 (E): -0.563 0.068 ----- 1.343 0.473 0.474 RESID 11 (S): -0.901 0.613 ----- 0.811 0.516 0.320 RESID 12 (I): 4.914 -0.228 ----- 0.548 0.151 0.363 RESID 13 (N): 4.654 -0.282 ----- 1.298 -0.206 0.935 RESID 14 (I): 1.128 0.015 ----- -0.170 -3.014 -0.201 RESID 15 (G): 2.261 ----- ----- -0.225 ----- 0.518 RESID 16 (D): -1.719 0.235 ----- 0.930 0.594 0.414 RESID 17 (D): -4.339 -0.102 ----- 0.031 -1.272 0.189 RESID 18 (I): -1.561 0.384 ----- -0.454 -2.121 -0.488 RESID 19 (T): 0.479 0.131 ----- -0.845 -0.453 0.798 RESID 20 (I): 0.766 -0.103 ----- -0.103 -1.412 -0.231 RESID 21 (T): 4.660 -0.174 ----- 0.001 -0.682 0.602 RESID 22 (I): -0.880 -0.407 ----- 0.480 -4.243 -0.359 RESID 23 (L): 0.512 0.189 ----- -0.461 -0.087 0.486 RESID 24 (G): 1.717 ----- ----- 0.684 ----- -0.226 RESID 25 (V): 1.209 0.082 ----- 1.293 0.766 0.131 RESID 26 (S): -0.682 0.013 ----- -1.679 -1.944 -0.026 RESID 27 (G): 4.382 ----- ----- 1.730 ----- 0.286 RESID 28 (Q): 1.516 0.068 ----- -1.365 0.663 0.010 RESID 29 (Q): -1.253 -0.047 ----- 0.800 -1.591 0.343 RESID 30 (V): 3.720 0.323 ----- -0.994 -1.047 0.654 RESID 31 (R): 1.617 -0.212 ----- 1.642 0.276 -0.074 RESID 32 (I): 8.440 -0.451 ----- 1.083 -1.260 0.575 RESID 33 (G): 3.042 ----- ----- 0.938 ----- 0.464 RESID 34 (I): 5.422 0.283 ----- 0.430 -0.802 1.432 RESID 35 (N): 4.543 0.197 ----- -0.395 0.386 0.047 RESID 36 (A): 0.867 -0.280 ----- 0.547 -0.574 0.480 RESID 37 (P): ----- -0.128 ----- 0.717 -0.744 ----- RESID 38 (K): 0.723 -0.357 ----- 0.925 -0.209 0.017 RESID 39 (D): -3.571 -0.173 ----- -1.599 -1.354 0.097 RESID 40 (V): 7.211 -0.439 ----- 1.948 -2.637 0.578 RESID 41 (A): 6.641 0.048 ----- -0.395 -0.346 0.716 RESID 42 (V): 2.716 0.077 ----- -2.301 0.105 -0.388 RESID 43 (H): -6.212 0.492 ----- -1.120 4.618 0.372 RESID 44 (R): 0.300 -0.526 ----- 2.410 ----- -0.279 RESID 45 (E): 3.484 0.310 ----- 0.066 0.489 -1.097 RESID 46 (E): -0.227 0.029 ----- 0.435 -2.247 2.081 RESID 47 (I): 4.889 -0.575 ----- -1.345 -5.683 -0.330 RESID 48 (Y): -0.090 -0.380 ----- -0.026 0.220 -0.932 RESID 49 (Q): -0.399 -0.242 ----- 0.878 -0.764 0.733 RESID 50 (R): 3.236 -0.300 ----- 1.875 -0.218 -0.360 RESID 51 (I): 0.305 -0.205 ----- 0.767 -0.266 0.111 RESID 52 (Q): 1.843 -0.209 ----- 1.533 0.625 0.259 RESID 53 (A): -0.707 0.015 ----- 0.268 -0.695 0.424 RESID 54 (G): 1.323 ----- ----- 0.778 ----- -0.093 RESID 55 (L): 3.124 -0.777 ----- 1.332 -1.089 -0.208 RESID 56 (T): 5.423 -0.207 ----- 1.575 -0.867 0.147 RESID 57 (A): 4.078 -0.147 ----- -0.964 -0.678 -0.189 RESID 58 (P): ----- -0.089 ----- -0.021 -0.275 ----- DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 55 Average Difference: -1.638 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 63 Average Difference: 0.001 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 57 Average Difference: -0.276 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 50 Average Difference: 0.473 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 55 Average Difference: -0.263 +/- 0.617 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.928 -1.564 RESID 2 (L): HA 4.547 4.547 4.738 -0.191 RESID 2 (L): CA 54.353 54.353 54.447 -0.094 RESID 2 (L): CB 42.514 42.514 42.609 -0.095 RESID 2 (L): H 8.494 8.494 8.371 0.123 RESID 3 (I): N 130.774 130.774 123.368 7.406 RESID 3 (I): HA 5.071 5.071 4.457 0.614 RESID 3 (I): CA 60.083 60.083 60.974 -0.890 RESID 3 (I): CB 37.710 37.710 39.983 -2.273 RESID 3 (I): H 10.676 10.676 8.352 2.324 RESID 4 (L): N 122.204 122.204 125.382 -3.178 RESID 4 (L): HA 4.535 4.535 4.699 -0.164 RESID 4 (L): CA 52.555 52.555 53.754 -1.199 RESID 4 (L): CB 47.177 47.177 44.816 2.361 RESID 4 (L): H 8.587 8.587 8.270 0.317 RESID 5 (T): N 119.940 119.940 116.802 3.138 RESID 5 (T): HA 5.476 5.476 4.745 0.731 RESID 5 (T): CA 61.923 61.923 61.621 0.302 RESID 5 (T): CB 68.963 68.963 69.491 -0.528 RESID 5 (T): H 9.161 9.161 8.194 0.967 RESID 6 (R): N 126.862 126.862 123.720 3.142 RESID 6 (R): HA 5.023 5.023 4.546 0.477 RESID 6 (R): CA 55.325 55.325 55.312 0.013 RESID 6 (R): CB 38.076 38.076 33.392 4.684 RESID 6 (R): H 9.619 9.619 8.349 1.270 RESID 7 (K): N 123.703 123.703 121.032 2.671 RESID 7 (K): HA 5.069 5.069 4.589 0.480 RESID 7 (K): CA 54.427 54.427 55.074 -0.647 RESID 7 (K): CB 34.217 34.217 35.065 -0.848 RESID 7 (K): H 9.450 9.450 8.436 1.014 RESID 8 (V): N 118.617 118.617 121.997 -3.380 RESID 8 (V): HA 3.315 3.315 3.774 -0.459 RESID 8 (V): CA 66.050 66.050 63.822 2.228 RESID 8 (V): CB 31.491 31.491 30.721 0.769 RESID 8 (V): H 7.741 7.741 8.544 -0.803 RESID 9 (G): N 116.069 116.069 115.689 0.380 RESID 9 (G): CA 44.524 44.524 44.761 -0.237 RESID 9 (G): H 9.269 9.269 9.049 0.220 RESID 10 (E): N 119.364 119.364 121.091 -1.727 RESID 10 (E): HA 4.891 4.891 4.659 0.232 RESID 10 (E): CA 55.788 55.788 55.541 0.247 RESID 10 (E): CB 32.873 32.873 31.212 1.661 RESID 10 (E): H 8.426 8.426 8.351 0.075 RESID 11 (S): N 112.510 112.510 112.878 -0.368 RESID 11 (S): HA 5.882 5.882 5.357 0.525 RESID 11 (S): CA 57.997 57.997 57.253 0.744 RESID 11 (S): CB 66.884 66.884 66.417 0.467 RESID 11 (S): H 8.672 8.672 8.304 0.368 RESID 12 (I): N 124.592 124.592 120.337 4.255 RESID 12 (I): HA 4.365 4.365 4.549 -0.184 RESID 12 (I): CA 59.814 59.814 59.252 0.562 RESID 12 (I): CB 42.616 42.616 42.343 0.273 RESID 12 (I): H 9.265 9.265 8.968 0.297 RESID 13 (N): N 126.127 126.127 120.633 5.494 RESID 13 (N): HA 4.947 4.947 5.003 -0.056 RESID 13 (N): CA 53.571 53.571 52.528 1.043 RESID 13 (N): CB 41.491 41.491 42.042 -0.551 RESID 13 (N): H 9.318 9.318 8.490 0.828 RESID 14 (I): N 123.984 123.984 120.913 3.071 RESID 14 (I): HA 4.475 4.475 4.473 0.002 RESID 14 (I): CA 60.582 60.582 60.365 0.217 RESID 14 (I): CB 38.573 38.573 41.083 -2.510 RESID 14 (I): H 8.392 8.392 8.474 -0.082 RESID 15 (G): N 115.533 115.533 113.749 1.784 RESID 15 (G): CA 45.893 45.893 46.000 -0.107 RESID 15 (G): H 9.148 9.148 8.559 0.589 RESID 16 (D): N 121.039 121.039 122.775 -1.736 RESID 16 (D): HA 4.969 4.969 4.729 0.240 RESID 16 (D): CA 55.256 55.256 54.313 0.943 RESID 16 (D): CB 42.342 42.342 41.377 0.965 RESID 16 (D): H 8.809 8.809 8.378 0.431 RESID 17 (D): N 115.538 115.538 119.731 -4.193 RESID 17 (D): HA 4.749 4.749 4.862 -0.113 RESID 17 (D): CA 54.134 54.134 54.147 -0.013 RESID 17 (D): CB 42.578 42.578 43.531 -0.953 RESID 17 (D): H 8.140 8.140 8.102 0.038 RESID 18 (I): N 118.702 118.702 119.943 -1.241 RESID 18 (I): HA 5.239 5.239 4.851 0.388 RESID 18 (I): CA 60.037 60.037 60.109 -0.073 RESID 18 (I): CB 39.755 39.755 42.155 -2.400 RESID 18 (I): H 7.183 7.183 7.726 -0.543 RESID 19 (T): N 122.806 122.806 121.272 1.534 RESID 19 (T): HA 5.110 5.110 5.023 0.087 RESID 19 (T): CA 60.845 60.845 61.551 -0.706 RESID 19 (T): CB 71.703 71.703 72.214 -0.511 RESID 19 (T): H 8.993 8.993 8.185 0.808 RESID 20 (I): N 123.302 123.302 122.590 0.712 RESID 20 (I): HA 4.891 4.891 4.802 0.089 RESID 20 (I): CA 58.946 58.946 58.988 -0.042 RESID 20 (I): CB 40.382 40.382 41.522 -1.140 RESID 20 (I): H 8.918 8.918 9.139 -0.221 RESID 21 (T): N 123.751 123.751 119.295 4.456 RESID 21 (T): HA 4.837 4.837 4.926 -0.089 RESID 21 (T): CA 61.523 61.523 61.888 -0.365 RESID 21 (T): CB 71.939 71.939 72.389 -0.450 RESID 21 (T): H 9.398 9.398 8.610 0.788 RESID 22 (I): N 125.736 125.736 125.911 -0.175 RESID 22 (I): HA 4.119 4.119 4.564 -0.445 RESID 22 (I): CA 59.111 59.111 58.506 0.605 RESID 22 (I): CB 33.929 33.929 38.463 -4.534 RESID 22 (I): H 8.053 8.053 8.240 -0.187 RESID 23 (L): N 129.499 129.499 128.943 0.556 RESID 23 (L): HA 4.529 4.529 4.352 0.177 RESID 23 (L): CA 55.574 55.574 56.033 -0.459 RESID 23 (L): CB 41.923 41.923 41.916 0.007 RESID 23 (L): H 8.890 8.890 8.438 0.452 RESID 24 (G): N 104.858 104.858 103.281 1.577 RESID 24 (G): CA 46.001 46.001 45.107 0.894 RESID 24 (G): H 7.565 7.565 7.718 -0.153 RESID 25 (V): N 120.794 120.794 119.021 1.773 RESID 25 (V): HA 4.670 4.670 4.581 0.089 RESID 25 (V): CA 61.459 61.459 59.492 1.967 RESID 25 (V): CB 35.692 35.692 35.055 0.637 RESID 25 (V): H 8.477 8.477 8.265 0.212 RESID 26 (S): N 122.022 122.022 121.104 0.918 RESID 26 (S): HA 4.691 4.691 4.642 0.049 RESID 26 (S): CA 56.322 56.322 58.073 -1.751 RESID 26 (S): CB 63.731 63.731 64.075 -0.344 RESID 26 (S): H 8.619 8.619 8.770 -0.151 RESID 27 (G): N 118.775 118.775 112.688 6.087 RESID 27 (G): CA 47.626 47.626 45.589 2.037 RESID 27 (G): H 8.969 8.969 8.173 0.796 RESID 28 (Q): N 124.390 124.390 124.563 -0.173 RESID 28 (Q): HA 4.324 4.324 4.232 0.092 RESID 28 (Q): CA 54.980 54.980 56.613 -1.633 RESID 28 (Q): CB 29.553 29.553 28.897 0.656 RESID 28 (Q): H 8.761 8.761 8.650 0.111 RESID 29 (Q): N 116.885 116.885 118.302 -1.417 RESID 29 (Q): HA 4.651 4.651 4.582 0.069 RESID 29 (Q): CA 55.364 55.364 55.049 0.315 RESID 29 (Q): CB 31.289 31.289 31.760 -0.471 RESID 29 (Q): H 8.307 8.307 7.574 0.733 RESID 30 (V): N 123.399 123.399 119.319 4.080 RESID 30 (V): HA 4.602 4.602 4.287 0.315 RESID 30 (V): CA 60.710 60.710 61.368 -0.658 RESID 30 (V): CB 34.560 34.560 34.946 -0.385 RESID 30 (V): H 9.103 9.103 8.304 0.799 RESID 31 (R): N 128.722 128.722 126.280 2.442 RESID 31 (R): HA 4.659 4.659 4.802 -0.143 RESID 31 (R): CA 55.755 55.755 54.337 1.418 RESID 31 (R): CB 31.871 31.871 31.377 0.494 RESID 31 (R): H 8.750 8.750 8.478 0.272 RESID 32 (I): N 127.760 127.760 119.289 8.471 RESID 32 (I): HA 4.652 4.652 5.096 -0.444 RESID 32 (I): CA 59.738 59.738 58.901 0.837 RESID 32 (I): CB 41.082 41.082 42.221 -1.139 RESID 32 (I): H 9.069 9.069 8.508 0.561 RESID 33 (G): N 112.098 112.098 109.407 2.691 RESID 33 (G): CA 44.565 44.565 43.932 0.633 RESID 33 (G): H 9.075 9.075 8.554 0.521 RESID 34 (I): N 124.988 124.988 118.696 6.292 RESID 34 (I): HA 4.863 4.863 4.577 0.286 RESID 34 (I): CA 61.053 61.053 60.981 0.072 RESID 34 (I): CB 41.339 41.339 42.112 -0.773 RESID 34 (I): H 9.654 9.654 8.187 1.467 RESID 35 (N): N 129.566 129.566 125.087 4.479 RESID 35 (N): HA 5.102 5.102 4.913 0.189 RESID 35 (N): CA 52.166 52.166 52.042 0.124 RESID 35 (N): CB 40.191 40.191 39.285 0.906 RESID 35 (N): H 9.013 9.013 9.108 -0.095 RESID 36 (A): N 125.469 125.469 125.481 -0.012 RESID 36 (A): HA 5.066 5.066 5.147 -0.081 RESID 36 (A): CA 49.445 49.445 48.913 0.532 RESID 36 (A): CB 19.884 19.884 20.348 -0.464 RESID 36 (A): H 8.205 8.205 7.728 0.477 RESID 37 (P): HA 4.415 4.415 4.611 -0.196 RESID 37 (P): CA 62.961 62.961 62.382 0.579 RESID 37 (P): CB 32.374 32.374 32.753 -0.379 RESID 38 (K): N 121.088 121.088 120.266 0.822 RESID 38 (K): HA 3.794 3.794 4.130 -0.336 RESID 38 (K): CA 58.747 58.747 57.959 0.788 RESID 38 (K): CB 31.857 31.857 32.239 -0.382 RESID 38 (K): H 8.581 8.581 8.625 -0.044 RESID 39 (D): N 113.879 113.879 117.599 -3.720 RESID 39 (D): HA 4.364 4.364 4.561 -0.197 RESID 39 (D): CA 54.027 54.027 55.342 -1.315 RESID 39 (D): CB 39.749 39.749 41.120 -1.371 RESID 39 (D): H 8.164 8.164 8.044 0.120 RESID 40 (V): N 122.755 122.755 116.167 6.588 RESID 40 (V): HA 3.975 3.975 4.447 -0.472 RESID 40 (V): CA 61.937 61.937 59.660 2.277 RESID 40 (V): CB 31.941 31.941 33.974 -2.033 RESID 40 (V): H 8.053 8.053 7.555 0.498 RESID 41 (A): N 133.718 133.718 128.064 5.654 RESID 41 (A): HA 4.445 4.445 4.347 0.098 RESID 41 (A): CA 52.269 52.269 52.413 -0.145 RESID 41 (A): CB 19.053 19.053 19.206 -0.153 RESID 41 (A): H 8.927 8.927 8.227 0.700 RESID 42 (V): N 125.374 125.374 124.489 0.885 RESID 42 (V): HA 4.384 4.384 4.386 -0.002 RESID 42 (V): CA 60.485 60.485 62.910 -2.425 RESID 42 (V): CB 33.636 33.636 33.558 0.078 RESID 42 (V): H 7.899 7.899 8.582 -0.683 RESID 43 (H): N 118.709 118.709 125.334 -6.625 RESID 43 (H): HA 5.505 5.505 5.017 0.488 RESID 43 (H): CA 53.758 53.758 55.182 -1.424 RESID 43 (H): CB 37.671 37.671 32.078 5.593 RESID 43 (H): H 8.580 8.580 8.264 0.316 RESID 44 (R): N 121.721 121.721 121.174 0.547 RESID 44 (R): HA 3.923 3.923 4.432 -0.509 RESID 44 (R): CA 58.392 58.392 55.965 2.427 RESID 44 (R): H 8.396 8.396 8.668 -0.272 RESID 45 (E): N 126.002 126.002 121.668 4.334 RESID 45 (E): HA 4.384 4.384 4.069 0.315 RESID 45 (E): CA 59.792 59.792 58.977 0.815 RESID 45 (E): CB 29.945 29.945 29.145 0.799 RESID 45 (E): H 7.892 7.892 8.979 -1.087 RESID 46 (E): N 118.201 118.201 118.644 -0.443 RESID 46 (E): HA 4.212 4.212 4.213 -0.001 RESID 46 (E): CA 58.717 58.717 58.113 0.604 RESID 46 (E): CB 27.031 27.031 29.442 -2.411 RESID 46 (E): H 10.804 10.804 8.766 2.038 RESID 47 (I): N 122.295 122.295 117.621 4.674 RESID 47 (I): HA 3.526 3.526 4.104 -0.578 RESID 47 (I): CA 60.756 60.756 62.074 -1.318 RESID 47 (I): CB 34.770 34.770 40.503 -5.733 RESID 47 (I): H 7.177 7.177 7.436 -0.259 RESID 48 (Y): N 122.359 122.359 122.041 0.318 RESID 48 (Y): HA 3.542 3.542 3.854 -0.312 RESID 48 (Y): CA 62.507 62.507 62.952 -0.445 RESID 48 (Y): CB 39.069 39.069 38.780 0.289 RESID 48 (Y): H 7.949 7.949 8.619 -0.670 RESID 49 (Q): N 115.099 115.099 115.336 -0.237 RESID 49 (Q): HA 3.821 3.821 4.080 -0.259 RESID 49 (Q): CA 58.633 58.633 57.660 0.973 RESID 49 (Q): CB 28.038 28.038 28.808 -0.770 RESID 49 (Q): H 8.597 8.597 8.135 0.462 RESID 50 (R): N 120.635 120.635 117.655 2.980 RESID 50 (R): HA 3.938 3.938 4.236 -0.298 RESID 50 (R): CA 59.616 59.616 57.751 1.865 RESID 50 (R): CB 30.462 30.462 30.676 -0.214 RESID 50 (R): H 7.134 7.134 7.499 -0.365 RESID 51 (I): N 120.637 120.637 122.053 -1.416 RESID 51 (I): HA 3.521 3.521 3.689 -0.168 RESID 51 (I): CA 65.010 65.010 64.558 0.452 RESID 51 (I): CB 37.878 37.878 37.984 -0.106 RESID 51 (I): H 7.694 7.694 7.764 -0.070 RESID 52 (Q): N 118.700 118.700 116.278 2.422 RESID 52 (Q): HA 3.768 3.768 3.994 -0.226 RESID 52 (Q): CA 57.616 57.616 55.972 1.644 RESID 52 (Q): CB 28.095 28.095 27.309 0.786 RESID 52 (Q): H 7.910 7.910 7.599 0.311 RESID 53 (A): N 120.010 120.010 120.877 -0.867 RESID 53 (A): HA 4.185 4.185 4.197 -0.012 RESID 53 (A): CA 53.071 53.071 52.810 0.261 RESID 53 (A): CB 18.546 18.546 19.395 -0.849 RESID 53 (A): H 7.554 7.554 7.030 0.524 RESID 54 (G): N 105.898 105.898 104.674 1.224 RESID 54 (G): CA 45.605 45.605 44.833 0.772 RESID 54 (G): H 7.692 7.692 7.768 -0.076 RESID 55 (L): N 120.793 120.793 118.206 2.587 RESID 55 (L): HA 4.352 4.352 5.108 -0.756 RESID 55 (L): CA 54.964 54.964 53.523 1.441 RESID 55 (L): CB 42.006 42.006 42.761 -0.755 RESID 55 (L): H 7.669 7.669 7.680 -0.011 RESID 56 (T): N 114.129 114.129 109.857 4.272 RESID 56 (T): HA 4.278 4.278 4.493 -0.215 RESID 56 (T): CA 61.492 61.492 60.359 1.133 RESID 56 (T): CB 69.957 69.957 70.917 -0.960 RESID 56 (T): H 7.928 7.928 7.792 0.136 RESID 57 (A): N 127.280 127.280 123.899 3.381 RESID 57 (A): HA 4.178 4.178 4.418 -0.240 RESID 57 (A): CA 50.568 50.568 51.507 -0.938 RESID 57 (A): CB 17.738 17.738 18.189 -0.451 RESID 57 (A): H 8.110 8.110 8.286 -0.176 RESID 58 (P): HA 4.279 4.279 4.521 -0.242 RESID 58 (P): CA 63.266 63.266 62.505 0.761 RESID 58 (P): CB 31.983 31.983 32.477 -0.495 N HA C CA CB H RESID 3 (I): 7.406 0.614 ----- -0.890 -2.273 2.324 RESID 4 (L): -3.178 -0.164 ----- -1.199 2.361 0.317 RESID 5 (T): 3.138 0.731 ----- 0.302 -0.528 0.967 RESID 6 (R): 3.142 0.477 ----- 0.013 4.684 1.270 RESID 7 (K): 2.671 0.480 ----- -0.647 -0.848 1.014 RESID 8 (V): -3.380 -0.459 ----- 2.228 0.769 -0.803 RESID 9 (G): 0.380 ----- ----- -0.237 ----- 0.220 RESID 10 (E): -1.727 0.232 ----- 0.247 1.661 0.075 RESID 11 (S): -0.368 0.525 ----- 0.744 0.467 0.368 RESID 12 (I): 4.255 -0.184 ----- 0.562 0.273 0.297 RESID 13 (N): 5.494 -0.056 ----- 1.043 -0.551 0.828 RESID 14 (I): 3.071 0.002 ----- 0.217 -2.510 -0.082 RESID 15 (G): 1.784 ----- ----- -0.107 ----- 0.589 RESID 16 (D): -1.736 0.240 ----- 0.943 0.965 0.431 RESID 17 (D): -4.193 -0.113 ----- -0.013 -0.953 0.038 RESID 18 (I): -1.241 0.388 ----- -0.073 -2.400 -0.543 RESID 19 (T): 1.534 0.087 ----- -0.706 -0.511 0.808 RESID 20 (I): 0.712 0.089 ----- -0.042 -1.140 -0.221 RESID 21 (T): 4.456 -0.089 ----- -0.365 -0.450 0.788 RESID 22 (I): -0.175 -0.445 ----- 0.605 -4.534 -0.187 RESID 23 (L): 0.556 0.177 ----- -0.459 0.007 0.452 RESID 24 (G): 1.577 ----- ----- 0.894 ----- -0.153 RESID 25 (V): 1.773 0.089 ----- 1.967 0.637 0.212 RESID 26 (S): 0.918 0.049 ----- -1.751 -0.344 -0.151 RESID 27 (G): 6.087 ----- ----- 2.037 ----- 0.796 RESID 28 (Q): -0.173 0.092 ----- -1.633 0.656 0.111 RESID 29 (Q): -1.417 0.069 ----- 0.315 -0.471 0.733 RESID 30 (V): 4.080 0.315 ----- -0.658 -0.385 0.799 RESID 31 (R): 2.442 -0.143 ----- 1.418 0.494 0.272 RESID 32 (I): 8.471 -0.444 ----- 0.837 -1.139 0.561 RESID 33 (G): 2.691 ----- ----- 0.633 ----- 0.521 RESID 34 (I): 6.292 0.286 ----- 0.072 -0.773 1.467 RESID 35 (N): 4.479 0.189 ----- 0.124 0.906 -0.095 RESID 36 (A): -0.012 -0.081 ----- 0.532 -0.464 0.477 RESID 37 (P): ----- -0.196 ----- 0.579 -0.379 ----- RESID 38 (K): 0.822 -0.336 ----- 0.788 -0.382 -0.044 RESID 39 (D): -3.720 -0.197 ----- -1.315 -1.371 0.120 RESID 40 (V): 6.588 -0.472 ----- 2.277 -2.033 0.498 RESID 41 (A): 5.654 0.098 ----- -0.145 -0.153 0.700 RESID 42 (V): 0.885 -0.002 ----- -2.425 0.078 -0.683 RESID 43 (H): -6.625 0.488 ----- -1.424 5.593 0.316 RESID 44 (R): 0.547 -0.509 ----- 2.427 ----- -0.272 RESID 45 (E): 4.334 0.315 ----- 0.815 0.799 -1.087 RESID 46 (E): -0.443 -0.001 ----- 0.604 -2.411 2.038 RESID 47 (I): 4.674 -0.578 ----- -1.318 -5.733 -0.259 RESID 48 (Y): 0.318 -0.312 ----- -0.445 0.289 -0.670 RESID 49 (Q): -0.237 -0.259 ----- 0.973 -0.770 0.462 RESID 50 (R): 2.980 -0.298 ----- 1.865 -0.214 -0.365 RESID 51 (I): -1.416 -0.168 ----- 0.452 -0.106 -0.070 RESID 52 (Q): 2.422 -0.226 ----- 1.644 0.786 0.311 RESID 53 (A): -0.867 -0.012 ----- 0.261 -0.849 0.524 RESID 54 (G): 1.224 ----- ----- 0.772 ----- -0.076 RESID 55 (L): 2.587 -0.756 ----- 1.441 -0.755 -0.011 RESID 56 (T): 4.272 -0.215 ----- 1.133 -0.960 0.136 RESID 57 (A): 3.381 -0.240 ----- -0.938 -0.451 -0.176 RESID 58 (P): ----- -0.242 ----- 0.761 -0.495 ----- DATA CS_STAT_INFO N RMS: 3.446 ppm Count: 55 Average Difference: -1.557 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.022 +/- 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: 1.092 ppm Count: 57 Average Difference: -0.274 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 50 Average Difference: 0.320 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 55 Average Difference: -0.291 +/- 0.630 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.904 -1.540 RESID 2 (L): HA 4.547 4.547 4.642 -0.095 RESID 2 (L): CA 54.353 54.353 54.542 -0.189 RESID 2 (L): CB 42.514 42.514 42.664 -0.150 RESID 2 (L): H 8.494 8.494 8.356 0.138 RESID 3 (I): N 130.774 130.774 123.207 7.567 RESID 3 (I): HA 5.071 5.071 4.418 0.653 RESID 3 (I): CA 60.083 60.083 61.060 -0.977 RESID 3 (I): CB 37.710 37.710 39.751 -2.041 RESID 3 (I): H 10.676 10.676 8.315 2.361 RESID 4 (L): N 122.204 122.204 126.885 -4.681 RESID 4 (L): HA 4.535 4.535 4.731 -0.196 RESID 4 (L): CA 52.555 52.555 53.885 -1.330 RESID 4 (L): CB 47.177 47.177 44.844 2.333 RESID 4 (L): H 8.587 8.587 8.328 0.259 RESID 5 (T): N 119.940 119.940 116.964 2.976 RESID 5 (T): HA 5.476 5.476 4.676 0.800 RESID 5 (T): CA 61.923 61.923 61.472 0.451 RESID 5 (T): CB 68.963 68.963 69.457 -0.493 RESID 5 (T): H 9.161 9.161 8.332 0.829 RESID 6 (R): N 126.862 126.862 122.793 4.069 RESID 6 (R): HA 5.023 5.023 4.960 0.063 RESID 6 (R): CA 55.325 55.325 54.626 0.699 RESID 6 (R): CB 38.076 38.076 33.608 4.468 RESID 6 (R): H 9.619 9.619 8.442 1.177 RESID 7 (K): N 123.703 123.703 120.105 3.598 RESID 7 (K): HA 5.069 5.069 4.618 0.451 RESID 7 (K): CA 54.427 54.427 54.894 -0.467 RESID 7 (K): CB 34.217 34.217 34.956 -0.739 RESID 7 (K): H 9.450 9.450 8.677 0.773 RESID 8 (V): N 118.617 118.617 120.493 -1.876 RESID 8 (V): HA 3.315 3.315 3.723 -0.408 RESID 8 (V): CA 66.050 66.050 63.783 2.267 RESID 8 (V): CB 31.491 31.491 30.717 0.774 RESID 8 (V): H 7.741 7.741 8.449 -0.708 RESID 9 (G): N 116.069 116.069 115.403 0.666 RESID 9 (G): CA 44.524 44.524 44.785 -0.261 RESID 9 (G): H 9.269 9.269 8.952 0.317 RESID 10 (E): N 119.364 119.364 119.317 0.047 RESID 10 (E): HA 4.891 4.891 4.825 0.066 RESID 10 (E): CA 55.788 55.788 54.217 1.571 RESID 10 (E): CB 32.873 32.873 32.973 -0.100 RESID 10 (E): H 8.426 8.426 7.983 0.443 RESID 11 (S): N 112.510 112.510 113.636 -1.126 RESID 11 (S): HA 5.882 5.882 5.461 0.421 RESID 11 (S): CA 57.997 57.997 57.069 0.928 RESID 11 (S): CB 66.884 66.884 66.416 0.468 RESID 11 (S): H 8.672 8.672 8.371 0.301 RESID 12 (I): N 124.592 124.592 119.975 4.617 RESID 12 (I): HA 4.365 4.365 4.495 -0.130 RESID 12 (I): CA 59.814 59.814 59.293 0.521 RESID 12 (I): CB 42.616 42.616 42.451 0.165 RESID 12 (I): H 9.265 9.265 8.923 0.342 RESID 13 (N): N 126.127 126.127 120.860 5.267 RESID 13 (N): HA 4.947 4.947 5.279 -0.332 RESID 13 (N): CA 53.571 53.571 52.567 1.004 RESID 13 (N): CB 41.491 41.491 41.951 -0.460 RESID 13 (N): H 9.318 9.318 8.489 0.829 RESID 14 (I): N 123.984 123.984 120.868 3.116 RESID 14 (I): HA 4.475 4.475 4.474 0.001 RESID 14 (I): CA 60.582 60.582 60.592 -0.010 RESID 14 (I): CB 38.573 38.573 41.833 -3.260 RESID 14 (I): H 8.392 8.392 8.632 -0.240 RESID 15 (G): N 115.533 115.533 112.641 2.892 RESID 15 (G): CA 45.893 45.893 46.248 -0.355 RESID 15 (G): H 9.148 9.148 8.589 0.559 RESID 16 (D): N 121.039 121.039 121.167 -0.128 RESID 16 (D): HA 4.969 4.969 4.703 0.266 RESID 16 (D): CA 55.256 55.256 54.201 1.055 RESID 16 (D): CB 42.342 42.342 41.423 0.919 RESID 16 (D): H 8.809 8.809 8.328 0.481 RESID 17 (D): N 115.538 115.538 120.111 -4.573 RESID 17 (D): HA 4.749 4.749 4.873 -0.124 RESID 17 (D): CA 54.134 54.134 54.112 0.022 RESID 17 (D): CB 42.578 42.578 43.609 -1.031 RESID 17 (D): H 8.140 8.140 8.041 0.099 RESID 18 (I): N 118.702 118.702 119.919 -1.217 RESID 18 (I): HA 5.239 5.239 4.737 0.502 RESID 18 (I): CA 60.037 60.037 60.506 -0.469 RESID 18 (I): CB 39.755 39.755 41.684 -1.929 RESID 18 (I): H 7.183 7.183 7.709 -0.526 RESID 19 (T): N 122.806 122.806 122.562 0.244 RESID 19 (T): HA 5.110 5.110 5.025 0.085 RESID 19 (T): CA 60.845 60.845 61.483 -0.638 RESID 19 (T): CB 71.703 71.703 71.962 -0.259 RESID 19 (T): H 8.993 8.993 8.200 0.793 RESID 20 (I): N 123.302 123.302 122.516 0.786 RESID 20 (I): HA 4.891 4.891 4.950 -0.059 RESID 20 (I): CA 58.946 58.946 58.853 0.093 RESID 20 (I): CB 40.382 40.382 41.574 -1.192 RESID 20 (I): H 8.918 8.918 9.099 -0.181 RESID 21 (T): N 123.751 123.751 119.083 4.668 RESID 21 (T): HA 4.837 4.837 4.985 -0.148 RESID 21 (T): CA 61.523 61.523 61.828 -0.305 RESID 21 (T): CB 71.939 71.939 72.388 -0.449 RESID 21 (T): H 9.398 9.398 8.755 0.643 RESID 22 (I): N 125.736 125.736 125.382 0.354 RESID 22 (I): HA 4.119 4.119 4.539 -0.420 RESID 22 (I): CA 59.111 59.111 58.643 0.468 RESID 22 (I): CB 33.929 33.929 38.592 -4.663 RESID 22 (I): H 8.053 8.053 8.465 -0.412 RESID 23 (L): N 129.499 129.499 129.243 0.256 RESID 23 (L): HA 4.529 4.529 4.484 0.045 RESID 23 (L): CA 55.574 55.574 55.708 -0.133 RESID 23 (L): CB 41.923 41.923 42.082 -0.159 RESID 23 (L): H 8.890 8.890 8.392 0.498 RESID 24 (G): N 104.858 104.858 103.917 0.941 RESID 24 (G): CA 46.001 46.001 45.344 0.657 RESID 24 (G): H 7.565 7.565 7.616 -0.051 RESID 25 (V): N 120.794 120.794 118.491 2.303 RESID 25 (V): HA 4.670 4.670 4.510 0.160 RESID 25 (V): CA 61.459 61.459 60.036 1.423 RESID 25 (V): CB 35.692 35.692 35.701 -0.009 RESID 25 (V): H 8.477 8.477 8.280 0.197 RESID 26 (S): N 122.022 122.022 121.763 0.259 RESID 26 (S): HA 4.691 4.691 4.772 -0.081 RESID 26 (S): CA 56.322 56.322 57.877 -1.555 RESID 26 (S): CB 63.731 63.731 63.655 0.076 RESID 26 (S): H 8.619 8.619 8.804 -0.185 RESID 27 (G): N 118.775 118.775 112.792 5.983 RESID 27 (G): CA 47.626 47.626 46.085 1.541 RESID 27 (G): H 8.969 8.969 8.436 0.533 RESID 28 (Q): N 124.390 124.390 125.205 -0.815 RESID 28 (Q): HA 4.324 4.324 4.188 0.136 RESID 28 (Q): CA 54.980 54.980 56.658 -1.678 RESID 28 (Q): CB 29.553 29.553 29.189 0.364 RESID 28 (Q): H 8.761 8.761 8.715 0.046 RESID 29 (Q): N 116.885 116.885 117.332 -0.447 RESID 29 (Q): HA 4.651 4.651 4.692 -0.041 RESID 29 (Q): CA 55.364 55.364 54.484 0.880 RESID 29 (Q): CB 31.289 31.289 32.965 -1.676 RESID 29 (Q): H 8.307 8.307 7.483 0.824 RESID 30 (V): N 123.399 123.399 118.309 5.090 RESID 30 (V): HA 4.602 4.602 4.283 0.319 RESID 30 (V): CA 60.710 60.710 61.578 -0.868 RESID 30 (V): CB 34.560 34.560 35.330 -0.770 RESID 30 (V): H 9.103 9.103 8.339 0.764 RESID 31 (R): N 128.722 128.722 125.649 3.073 RESID 31 (R): HA 4.659 4.659 4.867 -0.208 RESID 31 (R): CA 55.755 55.755 55.082 0.673 RESID 31 (R): CB 31.871 31.871 32.182 -0.311 RESID 31 (R): H 8.750 8.750 8.526 0.224 RESID 32 (I): N 127.760 127.760 120.146 7.614 RESID 32 (I): HA 4.652 4.652 5.078 -0.426 RESID 32 (I): CA 59.738 59.738 58.605 1.133 RESID 32 (I): CB 41.082 41.082 41.860 -0.778 RESID 32 (I): H 9.069 9.069 8.515 0.554 RESID 33 (G): N 112.098 112.098 109.618 2.480 RESID 33 (G): CA 44.565 44.565 43.755 0.810 RESID 33 (G): H 9.075 9.075 8.642 0.433 RESID 34 (I): N 124.988 124.988 119.032 5.956 RESID 34 (I): HA 4.863 4.863 4.593 0.270 RESID 34 (I): CA 61.053 61.053 60.615 0.438 RESID 34 (I): CB 41.339 41.339 42.086 -0.747 RESID 34 (I): H 9.654 9.654 8.203 1.451 RESID 35 (N): N 129.566 129.566 124.659 4.907 RESID 35 (N): HA 5.102 5.102 4.891 0.211 RESID 35 (N): CA 52.166 52.166 52.493 -0.327 RESID 35 (N): CB 40.191 40.191 39.611 0.580 RESID 35 (N): H 9.013 9.013 9.055 -0.042 RESID 36 (A): N 125.469 125.469 125.286 0.183 RESID 36 (A): HA 5.066 5.066 5.293 -0.227 RESID 36 (A): CA 49.445 49.445 48.825 0.620 RESID 36 (A): CB 19.884 19.884 20.455 -0.571 RESID 36 (A): H 8.205 8.205 7.781 0.424 RESID 37 (P): HA 4.415 4.415 4.582 -0.167 RESID 37 (P): CA 62.961 62.961 62.472 0.488 RESID 37 (P): CB 32.374 32.374 32.703 -0.329 RESID 38 (K): N 121.088 121.088 120.685 0.403 RESID 38 (K): HA 3.794 3.794 4.113 -0.319 RESID 38 (K): CA 58.747 58.747 58.056 0.691 RESID 38 (K): CB 31.857 31.857 32.237 -0.380 RESID 38 (K): H 8.581 8.581 8.638 -0.057 RESID 39 (D): N 113.879 113.879 117.441 -3.562 RESID 39 (D): HA 4.364 4.364 4.605 -0.241 RESID 39 (D): CA 54.027 54.027 55.222 -1.195 RESID 39 (D): CB 39.749 39.749 41.245 -1.496 RESID 39 (D): H 8.164 8.164 7.997 0.167 RESID 40 (V): N 122.755 122.755 116.965 5.790 RESID 40 (V): HA 3.975 3.975 4.398 -0.423 RESID 40 (V): CA 61.937 61.937 60.134 1.803 RESID 40 (V): CB 31.941 31.941 34.029 -2.088 RESID 40 (V): H 8.053 8.053 7.509 0.544 RESID 41 (A): N 133.718 133.718 127.693 6.025 RESID 41 (A): HA 4.445 4.445 4.355 0.090 RESID 41 (A): CA 52.269 52.269 52.424 -0.155 RESID 41 (A): CB 19.053 19.053 19.210 -0.157 RESID 41 (A): H 8.927 8.927 8.158 0.769 RESID 42 (V): N 125.374 125.374 124.279 1.095 RESID 42 (V): HA 4.384 4.384 4.421 -0.037 RESID 42 (V): CA 60.485 60.485 62.895 -2.410 RESID 42 (V): CB 33.636 33.636 33.593 0.043 RESID 42 (V): H 7.899 7.899 8.633 -0.734 RESID 43 (H): N 118.709 118.709 124.886 -6.177 RESID 43 (H): HA 5.505 5.505 5.070 0.435 RESID 43 (H): CA 53.758 53.758 54.929 -1.171 RESID 43 (H): CB 37.671 37.671 33.068 4.603 RESID 43 (H): H 8.580 8.580 8.614 -0.034 RESID 44 (R): N 121.721 121.721 120.647 1.074 RESID 44 (R): HA 3.923 3.923 4.588 -0.665 RESID 44 (R): CA 58.392 58.392 54.634 3.758 RESID 44 (R): H 8.396 8.396 8.870 -0.474 RESID 45 (E): N 126.002 126.002 122.252 3.750 RESID 45 (E): HA 4.384 4.384 4.023 0.361 RESID 45 (E): CA 59.792 59.792 59.237 0.555 RESID 45 (E): CB 29.945 29.945 29.006 0.939 RESID 45 (E): H 7.892 7.892 8.836 -0.944 RESID 46 (E): N 118.201 118.201 118.755 -0.554 RESID 46 (E): HA 4.212 4.212 4.196 0.016 RESID 46 (E): CA 58.717 58.717 58.289 0.428 RESID 46 (E): CB 27.031 27.031 29.486 -2.455 RESID 46 (E): H 10.804 10.804 8.651 2.153 RESID 47 (I): N 122.295 122.295 117.569 4.726 RESID 47 (I): HA 3.526 3.526 4.107 -0.581 RESID 47 (I): CA 60.756 60.756 62.085 -1.329 RESID 47 (I): CB 34.770 34.770 40.500 -5.730 RESID 47 (I): H 7.177 7.177 7.907 -0.730 RESID 48 (Y): N 122.359 122.359 121.927 0.432 RESID 48 (Y): HA 3.542 3.542 3.872 -0.330 RESID 48 (Y): CA 62.507 62.507 62.836 -0.329 RESID 48 (Y): CB 39.069 39.069 38.809 0.260 RESID 48 (Y): H 7.949 7.949 8.682 -0.733 RESID 49 (Q): N 115.099 115.099 115.406 -0.307 RESID 49 (Q): HA 3.821 3.821 4.075 -0.254 RESID 49 (Q): CA 58.633 58.633 57.666 0.967 RESID 49 (Q): CB 28.038 28.038 28.796 -0.758 RESID 49 (Q): H 8.597 8.597 8.129 0.468 RESID 50 (R): N 120.635 120.635 117.683 2.952 RESID 50 (R): HA 3.938 3.938 4.234 -0.296 RESID 50 (R): CA 59.616 59.616 57.802 1.814 RESID 50 (R): CB 30.462 30.462 30.739 -0.277 RESID 50 (R): H 7.134 7.134 7.597 -0.463 RESID 51 (I): N 120.637 120.637 122.150 -1.513 RESID 51 (I): HA 3.521 3.521 3.669 -0.148 RESID 51 (I): CA 65.010 65.010 64.576 0.434 RESID 51 (I): CB 37.878 37.878 37.918 -0.040 RESID 51 (I): H 7.694 7.694 7.620 0.073 RESID 52 (Q): N 118.700 118.700 116.170 2.530 RESID 52 (Q): HA 3.768 3.768 3.996 -0.228 RESID 52 (Q): CA 57.616 57.616 55.953 1.663 RESID 52 (Q): CB 28.095 28.095 27.256 0.839 RESID 52 (Q): H 7.910 7.910 7.569 0.341 RESID 53 (A): N 120.010 120.010 120.981 -0.971 RESID 53 (A): HA 4.185 4.185 4.202 -0.017 RESID 53 (A): CA 53.071 53.071 52.812 0.258 RESID 53 (A): CB 18.546 18.546 19.424 -0.878 RESID 53 (A): H 7.554 7.554 7.040 0.514 RESID 54 (G): N 105.898 105.898 104.700 1.198 RESID 54 (G): CA 45.605 45.605 44.833 0.772 RESID 54 (G): H 7.692 7.692 7.778 -0.086 RESID 55 (L): N 120.793 120.793 117.749 3.044 RESID 55 (L): HA 4.352 4.352 5.132 -0.780 RESID 55 (L): CA 54.964 54.964 53.644 1.320 RESID 55 (L): CB 42.006 42.006 43.027 -1.021 RESID 55 (L): H 7.669 7.669 7.732 -0.063 RESID 56 (T): N 114.129 114.129 109.226 4.903 RESID 56 (T): HA 4.278 4.278 4.519 -0.241 RESID 56 (T): CA 61.492 61.492 60.108 1.384 RESID 56 (T): CB 69.957 69.957 70.800 -0.843 RESID 56 (T): H 7.928 7.928 7.780 0.148 RESID 57 (A): N 127.280 127.280 124.100 3.180 RESID 57 (A): HA 4.178 4.178 4.412 -0.234 RESID 57 (A): CA 50.568 50.568 51.528 -0.960 RESID 57 (A): CB 17.738 17.738 18.309 -0.571 RESID 57 (A): H 8.110 8.110 8.309 -0.199 RESID 58 (P): HA 4.279 4.279 4.599 -0.320 RESID 58 (P): CA 63.266 63.266 62.447 0.819 RESID 58 (P): CB 31.983 31.983 32.641 -0.658 N HA C CA CB H RESID 3 (I): 7.567 0.653 ----- -0.977 -2.041 2.361 RESID 4 (L): -4.681 -0.196 ----- -1.330 2.333 0.259 RESID 5 (T): 2.976 0.800 ----- 0.451 -0.493 0.829 RESID 6 (R): 4.069 0.063 ----- 0.699 4.468 1.177 RESID 7 (K): 3.598 0.451 ----- -0.467 -0.739 0.773 RESID 8 (V): -1.876 -0.408 ----- 2.267 0.774 -0.708 RESID 9 (G): 0.666 ----- ----- -0.261 ----- 0.317 RESID 10 (E): 0.047 0.066 ----- 1.571 -0.100 0.443 RESID 11 (S): -1.126 0.421 ----- 0.928 0.468 0.301 RESID 12 (I): 4.617 -0.130 ----- 0.521 0.165 0.342 RESID 13 (N): 5.267 -0.332 ----- 1.004 -0.460 0.829 RESID 14 (I): 3.116 0.001 ----- -0.010 -3.260 -0.240 RESID 15 (G): 2.892 ----- ----- -0.355 ----- 0.559 RESID 16 (D): -0.128 0.266 ----- 1.055 0.919 0.481 RESID 17 (D): -4.573 -0.124 ----- 0.022 -1.031 0.099 RESID 18 (I): -1.217 0.502 ----- -0.469 -1.929 -0.526 RESID 19 (T): 0.244 0.085 ----- -0.638 -0.259 0.793 RESID 20 (I): 0.786 -0.059 ----- 0.093 -1.192 -0.181 RESID 21 (T): 4.668 -0.148 ----- -0.305 -0.449 0.643 RESID 22 (I): 0.354 -0.420 ----- 0.468 -4.663 -0.412 RESID 23 (L): 0.256 0.045 ----- -0.133 -0.159 0.498 RESID 24 (G): 0.941 ----- ----- 0.657 ----- -0.051 RESID 25 (V): 2.303 0.160 ----- 1.423 -0.009 0.197 RESID 26 (S): 0.259 -0.081 ----- -1.555 0.076 -0.185 RESID 27 (G): 5.983 ----- ----- 1.541 ----- 0.533 RESID 28 (Q): -0.815 0.136 ----- -1.678 0.364 0.046 RESID 29 (Q): -0.447 -0.041 ----- 0.880 -1.676 0.824 RESID 30 (V): 5.090 0.319 ----- -0.868 -0.770 0.764 RESID 31 (R): 3.073 -0.208 ----- 0.673 -0.311 0.224 RESID 32 (I): 7.614 -0.426 ----- 1.133 -0.778 0.554 RESID 33 (G): 2.480 ----- ----- 0.810 ----- 0.433 RESID 34 (I): 5.956 0.270 ----- 0.438 -0.747 1.451 RESID 35 (N): 4.907 0.211 ----- -0.327 0.580 -0.042 RESID 36 (A): 0.183 -0.227 ----- 0.620 -0.571 0.424 RESID 37 (P): ----- -0.167 ----- 0.488 -0.329 ----- RESID 38 (K): 0.403 -0.319 ----- 0.691 -0.380 -0.057 RESID 39 (D): -3.562 -0.241 ----- -1.195 -1.496 0.167 RESID 40 (V): 5.790 -0.423 ----- 1.803 -2.088 0.544 RESID 41 (A): 6.025 0.090 ----- -0.155 -0.157 0.769 RESID 42 (V): 1.095 -0.037 ----- -2.410 0.043 -0.734 RESID 43 (H): -6.177 0.435 ----- -1.171 4.603 -0.034 RESID 44 (R): 1.074 -0.665 ----- 3.758 ----- -0.474 RESID 45 (E): 3.750 0.361 ----- 0.555 0.939 -0.944 RESID 46 (E): -0.554 0.016 ----- 0.428 -2.455 2.153 RESID 47 (I): 4.726 -0.581 ----- -1.329 -5.730 -0.730 RESID 48 (Y): 0.432 -0.330 ----- -0.329 0.260 -0.733 RESID 49 (Q): -0.307 -0.254 ----- 0.967 -0.758 0.468 RESID 50 (R): 2.952 -0.296 ----- 1.814 -0.277 -0.463 RESID 51 (I): -1.513 -0.148 ----- 0.434 -0.040 0.073 RESID 52 (Q): 2.530 -0.228 ----- 1.663 0.839 0.341 RESID 53 (A): -0.971 -0.017 ----- 0.258 -0.878 0.514 RESID 54 (G): 1.198 ----- ----- 0.772 ----- -0.086 RESID 55 (L): 3.044 -0.780 ----- 1.320 -1.021 -0.063 RESID 56 (T): 4.903 -0.241 ----- 1.384 -0.843 0.148 RESID 57 (A): 3.180 -0.234 ----- -0.960 -0.571 -0.199 RESID 58 (P): ----- -0.320 ----- 0.819 -0.658 ----- DATA CS_STAT_INFO N RMS: 3.471 ppm Count: 55 Average Difference: -1.664 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 63 Average Difference: 0.003 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 57 Average Difference: -0.303 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 50 Average Difference: 0.453 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 55 Average Difference: -0.266 +/- 0.641 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.950 -1.586 RESID 2 (L): HA 4.547 4.547 4.755 -0.208 RESID 2 (L): CA 54.353 54.353 54.419 -0.066 RESID 2 (L): CB 42.514 42.514 42.738 -0.224 RESID 2 (L): H 8.494 8.494 8.374 0.120 RESID 3 (I): N 130.774 130.774 123.268 7.506 RESID 3 (I): HA 5.071 5.071 4.414 0.657 RESID 3 (I): CA 60.083 60.083 61.103 -1.020 RESID 3 (I): CB 37.710 37.710 39.727 -2.017 RESID 3 (I): H 10.676 10.676 8.256 2.420 RESID 4 (L): N 122.204 122.204 127.628 -5.424 RESID 4 (L): HA 4.535 4.535 4.854 -0.319 RESID 4 (L): CA 52.555 52.555 53.942 -1.387 RESID 4 (L): CB 47.177 47.177 44.340 2.837 RESID 4 (L): H 8.587 8.587 8.352 0.235 RESID 5 (T): N 119.940 119.940 116.191 3.749 RESID 5 (T): HA 5.476 5.476 4.918 0.558 RESID 5 (T): CA 61.923 61.923 61.705 0.218 RESID 5 (T): CB 68.963 68.963 70.966 -2.003 RESID 5 (T): H 9.161 9.161 8.173 0.988 RESID 6 (R): N 126.862 126.862 123.791 3.071 RESID 6 (R): HA 5.023 5.023 4.629 0.394 RESID 6 (R): CA 55.325 55.325 55.002 0.323 RESID 6 (R): CB 38.076 38.076 33.204 4.872 RESID 6 (R): H 9.619 9.619 8.581 1.038 RESID 7 (K): N 123.703 123.703 120.798 2.905 RESID 7 (K): HA 5.069 5.069 4.629 0.440 RESID 7 (K): CA 54.427 54.427 54.943 -0.516 RESID 7 (K): CB 34.217 34.217 35.476 -1.259 RESID 7 (K): H 9.450 9.450 8.491 0.959 RESID 8 (V): N 118.617 118.617 120.737 -2.120 RESID 8 (V): HA 3.315 3.315 3.764 -0.449 RESID 8 (V): CA 66.050 66.050 63.694 2.356 RESID 8 (V): CB 31.491 31.491 30.722 0.769 RESID 8 (V): H 7.741 7.741 8.484 -0.743 RESID 9 (G): N 116.069 116.069 115.461 0.608 RESID 9 (G): CA 44.524 44.524 44.791 -0.268 RESID 9 (G): H 9.269 9.269 8.868 0.401 RESID 10 (E): N 119.364 119.364 119.537 -0.173 RESID 10 (E): HA 4.891 4.891 4.801 0.090 RESID 10 (E): CA 55.788 55.788 54.294 1.494 RESID 10 (E): CB 32.873 32.873 33.149 -0.276 RESID 10 (E): H 8.426 8.426 7.984 0.442 RESID 11 (S): N 112.510 112.510 113.313 -0.803 RESID 11 (S): HA 5.882 5.882 5.323 0.559 RESID 11 (S): CA 57.997 57.997 57.218 0.779 RESID 11 (S): CB 66.884 66.884 66.038 0.846 RESID 11 (S): H 8.672 8.672 8.355 0.317 RESID 12 (I): N 124.592 124.592 120.102 4.490 RESID 12 (I): HA 4.365 4.365 4.598 -0.233 RESID 12 (I): CA 59.814 59.814 59.008 0.806 RESID 12 (I): CB 42.616 42.616 42.366 0.250 RESID 12 (I): H 9.265 9.265 8.857 0.407 RESID 13 (N): N 126.127 126.127 121.035 5.092 RESID 13 (N): HA 4.947 4.947 5.287 -0.340 RESID 13 (N): CA 53.571 53.571 52.003 1.568 RESID 13 (N): CB 41.491 41.491 41.557 -0.066 RESID 13 (N): H 9.318 9.318 8.381 0.937 RESID 14 (I): N 123.984 123.984 122.460 1.524 RESID 14 (I): HA 4.475 4.475 4.452 0.023 RESID 14 (I): CA 60.582 60.582 60.749 -0.167 RESID 14 (I): CB 38.573 38.573 41.803 -3.230 RESID 14 (I): H 8.392 8.392 8.577 -0.185 RESID 15 (G): N 115.533 115.533 112.689 2.844 RESID 15 (G): CA 45.893 45.893 46.104 -0.211 RESID 15 (G): H 9.148 9.148 8.634 0.514 RESID 16 (D): N 121.039 121.039 122.775 -1.736 RESID 16 (D): HA 4.969 4.969 4.731 0.238 RESID 16 (D): CA 55.256 55.256 54.347 0.909 RESID 16 (D): CB 42.342 42.342 41.801 0.541 RESID 16 (D): H 8.809 8.809 8.404 0.405 RESID 17 (D): N 115.538 115.538 119.529 -3.991 RESID 17 (D): HA 4.749 4.749 4.832 -0.083 RESID 17 (D): CA 54.134 54.134 54.073 0.061 RESID 17 (D): CB 42.578 42.578 43.974 -1.396 RESID 17 (D): H 8.140 8.140 8.002 0.138 RESID 18 (I): N 118.702 118.702 121.003 -2.301 RESID 18 (I): HA 5.239 5.239 4.623 0.616 RESID 18 (I): CA 60.037 60.037 60.400 -0.363 RESID 18 (I): CB 39.755 39.755 40.931 -1.176 RESID 18 (I): H 7.183 7.183 7.684 -0.501 RESID 19 (T): N 122.806 122.806 122.279 0.527 RESID 19 (T): HA 5.110 5.110 4.969 0.141 RESID 19 (T): CA 60.845 60.845 61.690 -0.845 RESID 19 (T): CB 71.703 71.703 72.166 -0.463 RESID 19 (T): H 8.993 8.993 8.004 0.989 RESID 20 (I): N 123.302 123.302 122.546 0.756 RESID 20 (I): HA 4.891 4.891 4.805 0.086 RESID 20 (I): CA 58.946 58.946 59.034 -0.088 RESID 20 (I): CB 40.382 40.382 41.399 -1.017 RESID 20 (I): H 8.918 8.918 9.124 -0.206 RESID 21 (T): N 123.751 123.751 119.499 4.252 RESID 21 (T): HA 4.837 4.837 4.956 -0.119 RESID 21 (T): CA 61.523 61.523 61.772 -0.249 RESID 21 (T): CB 71.939 71.939 72.235 -0.296 RESID 21 (T): H 9.398 9.398 8.685 0.713 RESID 22 (I): N 125.736 125.736 126.129 -0.393 RESID 22 (I): HA 4.119 4.119 4.555 -0.436 RESID 22 (I): CA 59.111 59.111 58.574 0.537 RESID 22 (I): CB 33.929 33.929 38.526 -4.597 RESID 22 (I): H 8.053 8.053 8.327 -0.274 RESID 23 (L): N 129.499 129.499 129.073 0.426 RESID 23 (L): HA 4.529 4.529 4.414 0.115 RESID 23 (L): CA 55.574 55.574 55.879 -0.305 RESID 23 (L): CB 41.923 41.923 42.005 -0.083 RESID 23 (L): H 8.890 8.890 8.422 0.468 RESID 24 (G): N 104.858 104.858 103.977 0.881 RESID 24 (G): CA 46.001 46.001 45.005 0.996 RESID 24 (G): H 7.565 7.565 7.648 -0.083 RESID 25 (V): N 120.794 120.794 115.151 5.643 RESID 25 (V): HA 4.670 4.670 4.675 -0.005 RESID 25 (V): CA 61.459 61.459 59.234 2.225 RESID 25 (V): CB 35.692 35.692 35.083 0.609 RESID 25 (V): H 8.477 8.477 8.333 0.144 RESID 26 (S): N 122.022 122.022 117.348 4.674 RESID 26 (S): HA 4.691 4.691 4.599 0.092 RESID 26 (S): CA 56.322 56.322 57.959 -1.637 RESID 26 (S): CB 63.731 63.731 63.577 0.154 RESID 26 (S): H 8.619 8.619 8.797 -0.178 RESID 27 (G): N 118.775 118.775 112.026 6.749 RESID 27 (G): CA 47.626 47.626 45.697 1.929 RESID 27 (G): H 8.969 8.969 8.158 0.811 RESID 28 (Q): N 124.390 124.390 124.725 -0.335 RESID 28 (Q): HA 4.324 4.324 4.236 0.088 RESID 28 (Q): CA 54.980 54.980 56.489 -1.509 RESID 28 (Q): CB 29.553 29.553 28.931 0.622 RESID 28 (Q): H 8.761 8.761 8.628 0.133 RESID 29 (Q): N 116.885 116.885 118.351 -1.466 RESID 29 (Q): HA 4.651 4.651 4.570 0.081 RESID 29 (Q): CA 55.364 55.364 55.105 0.259 RESID 29 (Q): CB 31.289 31.289 31.495 -0.206 RESID 29 (Q): H 8.307 8.307 7.492 0.815 RESID 30 (V): N 123.399 123.399 119.161 4.238 RESID 30 (V): HA 4.602 4.602 4.240 0.362 RESID 30 (V): CA 60.710 60.710 61.630 -0.920 RESID 30 (V): CB 34.560 34.560 35.288 -0.727 RESID 30 (V): H 9.103 9.103 8.362 0.741 RESID 31 (R): N 128.722 128.722 126.564 2.158 RESID 31 (R): HA 4.659 4.659 4.848 -0.189 RESID 31 (R): CA 55.755 55.755 54.354 1.401 RESID 31 (R): CB 31.871 31.871 31.505 0.366 RESID 31 (R): H 8.750 8.750 8.470 0.280 RESID 32 (I): N 127.760 127.760 119.247 8.513 RESID 32 (I): HA 4.652 4.652 5.033 -0.381 RESID 32 (I): CA 59.738 59.738 58.879 0.859 RESID 32 (I): CB 41.082 41.082 42.227 -1.145 RESID 32 (I): H 9.069 9.069 8.501 0.568 RESID 33 (G): N 112.098 112.098 109.457 2.641 RESID 33 (G): CA 44.565 44.565 43.785 0.780 RESID 33 (G): H 9.075 9.075 8.585 0.490 RESID 34 (I): N 124.988 124.988 119.053 5.935 RESID 34 (I): HA 4.863 4.863 4.531 0.332 RESID 34 (I): CA 61.053 61.053 60.437 0.616 RESID 34 (I): CB 41.339 41.339 42.210 -0.871 RESID 34 (I): H 9.654 9.654 8.238 1.416 RESID 35 (N): N 129.566 129.566 124.266 5.300 RESID 35 (N): HA 5.102 5.102 4.886 0.216 RESID 35 (N): CA 52.166 52.166 51.682 0.484 RESID 35 (N): CB 40.191 40.191 39.917 0.274 RESID 35 (N): H 9.013 9.013 8.892 0.121 RESID 36 (A): N 125.469 125.469 122.702 2.767 RESID 36 (A): HA 5.066 5.066 4.801 0.265 RESID 36 (A): CA 49.445 49.445 49.804 -0.359 RESID 36 (A): CB 19.884 19.884 19.051 0.833 RESID 36 (A): H 8.205 8.205 7.811 0.394 RESID 37 (P): HA 4.415 4.415 4.552 -0.137 RESID 37 (P): CA 62.961 62.961 62.427 0.534 RESID 37 (P): CB 32.374 32.374 32.678 -0.305 RESID 38 (K): N 121.088 121.088 120.398 0.690 RESID 38 (K): HA 3.794 3.794 4.114 -0.320 RESID 38 (K): CA 58.747 58.747 58.077 0.670 RESID 38 (K): CB 31.857 31.857 32.213 -0.356 RESID 38 (K): H 8.581 8.581 8.636 -0.055 RESID 39 (D): N 113.879 113.879 117.508 -3.629 RESID 39 (D): HA 4.364 4.364 4.603 -0.239 RESID 39 (D): CA 54.027 54.027 55.105 -1.078 RESID 39 (D): CB 39.749 39.749 41.216 -1.467 RESID 39 (D): H 8.164 8.164 8.020 0.144 RESID 40 (V): N 122.755 122.755 115.823 6.932 RESID 40 (V): HA 3.975 3.975 4.484 -0.509 RESID 40 (V): CA 61.937 61.937 60.340 1.597 RESID 40 (V): CB 31.941 31.941 34.457 -2.516 RESID 40 (V): H 8.053 8.053 7.548 0.505 RESID 41 (A): N 133.718 133.718 127.325 6.393 RESID 41 (A): HA 4.445 4.445 4.367 0.078 RESID 41 (A): CA 52.269 52.269 52.531 -0.262 RESID 41 (A): CB 19.053 19.053 19.103 -0.050 RESID 41 (A): H 8.927 8.927 8.308 0.619 RESID 42 (V): N 125.374 125.374 124.241 1.133 RESID 42 (V): HA 4.384 4.384 4.417 -0.033 RESID 42 (V): CA 60.485 60.485 63.167 -2.683 RESID 42 (V): CB 33.636 33.636 33.869 -0.233 RESID 42 (V): H 7.899 7.899 8.563 -0.664 RESID 43 (H): N 118.709 118.709 125.044 -6.335 RESID 43 (H): HA 5.505 5.505 5.074 0.431 RESID 43 (H): CA 53.758 53.758 55.160 -1.402 RESID 43 (H): CB 37.671 37.671 32.017 5.654 RESID 43 (H): H 8.580 8.580 8.247 0.333 RESID 44 (R): N 121.721 121.721 121.037 0.684 RESID 44 (R): HA 3.923 3.923 4.417 -0.494 RESID 44 (R): CA 58.392 58.392 56.026 2.366 RESID 44 (R): H 8.396 8.396 8.670 -0.274 RESID 45 (E): N 126.002 126.002 121.511 4.491 RESID 45 (E): HA 4.384 4.384 4.092 0.292 RESID 45 (E): CA 59.792 59.792 58.944 0.848 RESID 45 (E): CB 29.945 29.945 29.199 0.746 RESID 45 (E): H 7.892 7.892 8.977 -1.085 RESID 46 (E): N 118.201 118.201 116.880 1.321 RESID 46 (E): HA 4.212 4.212 4.221 -0.009 RESID 46 (E): CA 58.717 58.717 57.820 0.897 RESID 46 (E): CB 27.031 27.031 28.805 -1.774 RESID 46 (E): H 10.804 10.804 8.752 2.052 RESID 47 (I): N 122.295 122.295 117.361 4.934 RESID 47 (I): HA 3.526 3.526 4.216 -0.690 RESID 47 (I): CA 60.756 60.756 61.945 -1.189 RESID 47 (I): CB 34.770 34.770 40.700 -5.931 RESID 47 (I): H 7.177 7.177 7.427 -0.250 RESID 48 (Y): N 122.359 122.359 121.978 0.381 RESID 48 (Y): HA 3.542 3.542 3.852 -0.310 RESID 48 (Y): CA 62.507 62.507 62.908 -0.402 RESID 48 (Y): CB 39.069 39.069 38.772 0.297 RESID 48 (Y): H 7.949 7.949 8.537 -0.588 RESID 49 (Q): N 115.099 115.099 115.358 -0.259 RESID 49 (Q): HA 3.821 3.821 4.057 -0.236 RESID 49 (Q): CA 58.633 58.633 57.754 0.879 RESID 49 (Q): CB 28.038 28.038 28.784 -0.746 RESID 49 (Q): H 8.597 8.597 8.076 0.521 RESID 50 (R): N 120.635 120.635 117.385 3.250 RESID 50 (R): HA 3.938 3.938 4.240 -0.302 RESID 50 (R): CA 59.616 59.616 57.721 1.895 RESID 50 (R): CB 30.462 30.462 30.678 -0.216 RESID 50 (R): H 7.134 7.134 7.484 -0.350 RESID 51 (I): N 120.637 120.637 120.435 0.202 RESID 51 (I): HA 3.521 3.521 3.709 -0.188 RESID 51 (I): CA 65.010 65.010 64.271 0.739 RESID 51 (I): CB 37.878 37.878 38.105 -0.227 RESID 51 (I): H 7.694 7.694 7.552 0.142 RESID 52 (Q): N 118.700 118.700 116.691 2.009 RESID 52 (Q): HA 3.768 3.768 3.978 -0.210 RESID 52 (Q): CA 57.616 57.616 56.094 1.522 RESID 52 (Q): CB 28.095 28.095 27.411 0.684 RESID 52 (Q): H 7.910 7.910 7.602 0.308 RESID 53 (A): N 120.010 120.010 120.760 -0.750 RESID 53 (A): HA 4.185 4.185 4.176 0.009 RESID 53 (A): CA 53.071 53.071 52.810 0.261 RESID 53 (A): CB 18.546 18.546 19.276 -0.730 RESID 53 (A): H 7.554 7.554 7.096 0.458 RESID 54 (G): N 105.898 105.898 104.546 1.352 RESID 54 (G): CA 45.605 45.605 44.835 0.770 RESID 54 (G): H 7.692 7.692 7.785 -0.093 RESID 55 (L): N 120.793 120.793 118.155 2.638 RESID 55 (L): HA 4.352 4.352 5.108 -0.756 RESID 55 (L): CA 54.964 54.964 53.503 1.461 RESID 55 (L): CB 42.006 42.006 42.807 -0.801 RESID 55 (L): H 7.669 7.669 7.795 -0.126 RESID 56 (T): N 114.129 114.129 109.509 4.620 RESID 56 (T): HA 4.278 4.278 4.473 -0.195 RESID 56 (T): CA 61.492 61.492 60.239 1.253 RESID 56 (T): CB 69.957 69.957 70.888 -0.931 RESID 56 (T): H 7.928 7.928 7.792 0.136 RESID 57 (A): N 127.280 127.280 122.608 4.672 RESID 57 (A): HA 4.178 4.178 4.372 -0.194 RESID 57 (A): CA 50.568 50.568 51.136 -0.568 RESID 57 (A): CB 17.738 17.738 18.714 -0.976 RESID 57 (A): H 8.110 8.110 8.316 -0.206 RESID 58 (P): HA 4.279 4.279 4.359 -0.080 RESID 58 (P): CA 63.266 63.266 63.459 -0.193 RESID 58 (P): CB 31.983 31.983 32.219 -0.236 N HA C CA CB H RESID 3 (I): 7.506 0.657 ----- -1.020 -2.017 2.420 RESID 4 (L): -5.424 -0.319 ----- -1.387 2.837 0.235 RESID 5 (T): 3.749 0.558 ----- 0.218 -2.003 0.988 RESID 6 (R): 3.071 0.394 ----- 0.323 4.872 1.038 RESID 7 (K): 2.905 0.440 ----- -0.516 -1.259 0.959 RESID 8 (V): -2.120 -0.449 ----- 2.356 0.769 -0.743 RESID 9 (G): 0.608 ----- ----- -0.268 ----- 0.401 RESID 10 (E): -0.173 0.090 ----- 1.494 -0.276 0.442 RESID 11 (S): -0.803 0.559 ----- 0.779 0.846 0.317 RESID 12 (I): 4.490 -0.233 ----- 0.806 0.250 0.407 RESID 13 (N): 5.092 -0.340 ----- 1.568 -0.066 0.937 RESID 14 (I): 1.524 0.023 ----- -0.167 -3.230 -0.185 RESID 15 (G): 2.844 ----- ----- -0.211 ----- 0.514 RESID 16 (D): -1.736 0.238 ----- 0.909 0.541 0.405 RESID 17 (D): -3.991 -0.083 ----- 0.061 -1.396 0.138 RESID 18 (I): -2.301 0.616 ----- -0.363 -1.176 -0.501 RESID 19 (T): 0.527 0.141 ----- -0.845 -0.463 0.989 RESID 20 (I): 0.756 0.086 ----- -0.088 -1.017 -0.206 RESID 21 (T): 4.252 -0.119 ----- -0.249 -0.296 0.713 RESID 22 (I): -0.393 -0.436 ----- 0.537 -4.597 -0.274 RESID 23 (L): 0.426 0.115 ----- -0.305 -0.083 0.468 RESID 24 (G): 0.881 ----- ----- 0.996 ----- -0.083 RESID 25 (V): 5.643 -0.005 ----- 2.225 0.609 0.144 RESID 26 (S): 4.674 0.092 ----- -1.637 0.154 -0.178 RESID 27 (G): 6.749 ----- ----- 1.929 ----- 0.811 RESID 28 (Q): -0.335 0.088 ----- -1.509 0.622 0.133 RESID 29 (Q): -1.466 0.081 ----- 0.259 -0.206 0.815 RESID 30 (V): 4.238 0.362 ----- -0.920 -0.727 0.741 RESID 31 (R): 2.158 -0.189 ----- 1.401 0.366 0.280 RESID 32 (I): 8.513 -0.381 ----- 0.859 -1.145 0.568 RESID 33 (G): 2.641 ----- ----- 0.780 ----- 0.490 RESID 34 (I): 5.935 0.332 ----- 0.616 -0.871 1.416 RESID 35 (N): 5.300 0.216 ----- 0.484 0.274 0.121 RESID 36 (A): 2.767 0.265 ----- -0.359 0.833 0.394 RESID 37 (P): ----- -0.137 ----- 0.534 -0.305 ----- RESID 38 (K): 0.690 -0.320 ----- 0.670 -0.356 -0.055 RESID 39 (D): -3.629 -0.239 ----- -1.078 -1.467 0.144 RESID 40 (V): 6.932 -0.509 ----- 1.597 -2.516 0.505 RESID 41 (A): 6.393 0.078 ----- -0.262 -0.050 0.619 RESID 42 (V): 1.133 -0.033 ----- -2.683 -0.233 -0.664 RESID 43 (H): -6.335 0.431 ----- -1.402 5.654 0.333 RESID 44 (R): 0.684 -0.494 ----- 2.366 ----- -0.274 RESID 45 (E): 4.491 0.292 ----- 0.848 0.746 -1.085 RESID 46 (E): 1.321 -0.009 ----- 0.897 -1.774 2.052 RESID 47 (I): 4.934 -0.690 ----- -1.189 -5.931 -0.250 RESID 48 (Y): 0.381 -0.310 ----- -0.402 0.297 -0.588 RESID 49 (Q): -0.259 -0.236 ----- 0.879 -0.746 0.521 RESID 50 (R): 3.250 -0.302 ----- 1.895 -0.216 -0.350 RESID 51 (I): 0.202 -0.188 ----- 0.739 -0.227 0.142 RESID 52 (Q): 2.009 -0.210 ----- 1.522 0.684 0.308 RESID 53 (A): -0.750 0.009 ----- 0.261 -0.730 0.458 RESID 54 (G): 1.352 ----- ----- 0.770 ----- -0.093 RESID 55 (L): 2.638 -0.756 ----- 1.461 -0.801 -0.126 RESID 56 (T): 4.620 -0.195 ----- 1.253 -0.931 0.136 RESID 57 (A): 4.672 -0.194 ----- -0.568 -0.976 -0.206 RESID 58 (P): ----- -0.080 ----- -0.193 -0.236 ----- DATA CS_STAT_INFO N RMS: 3.715 ppm Count: 55 Average Difference: -1.848 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 63 Average Difference: -0.017 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 57 Average Difference: -0.291 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.831 ppm Count: 50 Average Difference: 0.364 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 55 Average Difference: -0.305 +/- 0.624 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.854 -1.490 RESID 2 (L): HA 4.547 4.547 4.672 -0.125 RESID 2 (L): CA 54.353 54.353 54.519 -0.166 RESID 2 (L): CB 42.514 42.514 42.648 -0.134 RESID 2 (L): H 8.494 8.494 8.346 0.148 RESID 3 (I): N 130.774 130.774 123.002 7.772 RESID 3 (I): HA 5.071 5.071 4.444 0.627 RESID 3 (I): CA 60.083 60.083 60.952 -0.869 RESID 3 (I): CB 37.710 37.710 40.132 -2.422 RESID 3 (I): H 10.676 10.676 8.324 2.352 RESID 4 (L): N 122.204 122.204 125.221 -3.017 RESID 4 (L): HA 4.535 4.535 4.663 -0.128 RESID 4 (L): CA 52.555 52.555 53.811 -1.256 RESID 4 (L): CB 47.177 47.177 45.075 2.102 RESID 4 (L): H 8.587 8.587 8.198 0.389 RESID 5 (T): N 119.940 119.940 116.927 3.013 RESID 5 (T): HA 5.476 5.476 4.696 0.780 RESID 5 (T): CA 61.923 61.923 61.583 0.340 RESID 5 (T): CB 68.963 68.963 69.692 -0.729 RESID 5 (T): H 9.161 9.161 8.286 0.875 RESID 6 (R): N 126.862 126.862 122.766 4.096 RESID 6 (R): HA 5.023 5.023 4.903 0.120 RESID 6 (R): CA 55.325 55.325 54.763 0.562 RESID 6 (R): CB 38.076 38.076 33.392 4.684 RESID 6 (R): H 9.619 9.619 8.454 1.165 RESID 7 (K): N 123.703 123.703 120.956 2.747 RESID 7 (K): HA 5.069 5.069 4.642 0.427 RESID 7 (K): CA 54.427 54.427 55.095 -0.668 RESID 7 (K): CB 34.217 34.217 35.127 -0.910 RESID 7 (K): H 9.450 9.450 9.031 0.419 RESID 8 (V): N 118.617 118.617 119.319 -0.702 RESID 8 (V): HA 3.315 3.315 3.972 -0.657 RESID 8 (V): CA 66.050 66.050 63.319 2.731 RESID 8 (V): CB 31.491 31.491 30.122 1.369 RESID 8 (V): H 7.741 7.741 8.388 -0.647 RESID 9 (G): N 116.069 116.069 116.567 -0.498 RESID 9 (G): CA 44.524 44.524 44.858 -0.334 RESID 9 (G): H 9.269 9.269 8.711 0.558 RESID 10 (E): N 119.364 119.364 119.960 -0.596 RESID 10 (E): HA 4.891 4.891 4.807 0.084 RESID 10 (E): CA 55.788 55.788 54.380 1.408 RESID 10 (E): CB 32.873 32.873 32.848 0.025 RESID 10 (E): H 8.426 8.426 7.955 0.471 RESID 11 (S): N 112.510 112.510 112.973 -0.463 RESID 11 (S): HA 5.882 5.882 5.330 0.552 RESID 11 (S): CA 57.997 57.997 57.146 0.851 RESID 11 (S): CB 66.884 66.884 66.096 0.788 RESID 11 (S): H 8.672 8.672 8.300 0.372 RESID 12 (I): N 124.592 124.592 119.195 5.397 RESID 12 (I): HA 4.365 4.365 4.526 -0.161 RESID 12 (I): CA 59.814 59.814 59.288 0.526 RESID 12 (I): CB 42.616 42.616 42.336 0.280 RESID 12 (I): H 9.265 9.265 8.817 0.448 RESID 13 (N): N 126.127 126.127 121.227 4.900 RESID 13 (N): HA 4.947 4.947 5.272 -0.325 RESID 13 (N): CA 53.571 53.571 52.145 1.426 RESID 13 (N): CB 41.491 41.491 41.675 -0.184 RESID 13 (N): H 9.318 9.318 8.391 0.927 RESID 14 (I): N 123.984 123.984 122.382 1.602 RESID 14 (I): HA 4.475 4.475 4.448 0.027 RESID 14 (I): CA 60.582 60.582 60.769 -0.187 RESID 14 (I): CB 38.573 38.573 41.824 -3.251 RESID 14 (I): H 8.392 8.392 8.705 -0.313 RESID 15 (G): N 115.533 115.533 112.324 3.209 RESID 15 (G): CA 45.893 45.893 46.503 -0.610 RESID 15 (G): H 9.148 9.148 8.590 0.558 RESID 16 (D): N 121.039 121.039 121.917 -0.878 RESID 16 (D): HA 4.969 4.969 4.725 0.244 RESID 16 (D): CA 55.256 55.256 54.337 0.919 RESID 16 (D): CB 42.342 42.342 41.650 0.692 RESID 16 (D): H 8.809 8.809 8.291 0.518 RESID 17 (D): N 115.538 115.538 119.162 -3.624 RESID 17 (D): HA 4.749 4.749 4.793 -0.044 RESID 17 (D): CA 54.134 54.134 54.116 0.018 RESID 17 (D): CB 42.578 42.578 43.566 -0.988 RESID 17 (D): H 8.140 8.140 7.979 0.161 RESID 18 (I): N 118.702 118.702 119.984 -1.282 RESID 18 (I): HA 5.239 5.239 4.707 0.532 RESID 18 (I): CA 60.037 60.037 60.473 -0.436 RESID 18 (I): CB 39.755 39.755 41.819 -2.064 RESID 18 (I): H 7.183 7.183 7.655 -0.472 RESID 19 (T): N 122.806 122.806 122.457 0.349 RESID 19 (T): HA 5.110 5.110 4.990 0.120 RESID 19 (T): CA 60.845 60.845 61.738 -0.893 RESID 19 (T): CB 71.703 71.703 72.021 -0.318 RESID 19 (T): H 8.993 8.993 8.195 0.798 RESID 20 (I): N 123.302 123.302 122.862 0.440 RESID 20 (I): HA 4.891 4.891 4.892 -0.001 RESID 20 (I): CA 58.946 58.946 59.055 -0.109 RESID 20 (I): CB 40.382 40.382 41.846 -1.464 RESID 20 (I): H 8.918 8.918 9.075 -0.157 RESID 21 (T): N 123.751 123.751 118.809 4.942 RESID 21 (T): HA 4.837 4.837 4.987 -0.150 RESID 21 (T): CA 61.523 61.523 61.481 0.042 RESID 21 (T): CB 71.939 71.939 72.534 -0.595 RESID 21 (T): H 9.398 9.398 8.838 0.560 RESID 22 (I): N 125.736 125.736 126.449 -0.713 RESID 22 (I): HA 4.119 4.119 4.520 -0.401 RESID 22 (I): CA 59.111 59.111 58.590 0.521 RESID 22 (I): CB 33.929 33.929 38.285 -4.356 RESID 22 (I): H 8.053 8.053 8.410 -0.357 RESID 23 (L): N 129.499 129.499 128.738 0.761 RESID 23 (L): HA 4.529 4.529 4.262 0.267 RESID 23 (L): CA 55.574 55.574 56.248 -0.674 RESID 23 (L): CB 41.923 41.923 42.006 -0.083 RESID 23 (L): H 8.890 8.890 8.293 0.597 RESID 24 (G): N 104.858 104.858 104.051 0.807 RESID 24 (G): CA 46.001 46.001 44.883 1.118 RESID 24 (G): H 7.565 7.565 7.681 -0.116 RESID 25 (V): N 120.794 120.794 119.338 1.456 RESID 25 (V): HA 4.670 4.670 4.612 0.058 RESID 25 (V): CA 61.459 61.459 59.442 2.017 RESID 25 (V): CB 35.692 35.692 34.851 0.841 RESID 25 (V): H 8.477 8.477 8.317 0.160 RESID 26 (S): N 122.022 122.022 121.895 0.127 RESID 26 (S): HA 4.691 4.691 4.643 0.048 RESID 26 (S): CA 56.322 56.322 57.869 -1.547 RESID 26 (S): CB 63.731 63.731 63.830 -0.099 RESID 26 (S): H 8.619 8.619 8.753 -0.134 RESID 27 (G): N 118.775 118.775 112.238 6.537 RESID 27 (G): CA 47.626 47.626 45.594 2.032 RESID 27 (G): H 8.969 8.969 8.155 0.814 RESID 28 (Q): N 124.390 124.390 124.497 -0.107 RESID 28 (Q): HA 4.324 4.324 4.244 0.080 RESID 28 (Q): CA 54.980 54.980 56.536 -1.556 RESID 28 (Q): CB 29.553 29.553 28.910 0.643 RESID 28 (Q): H 8.761 8.761 8.651 0.110 RESID 29 (Q): N 116.885 116.885 118.278 -1.393 RESID 29 (Q): HA 4.651 4.651 4.601 0.050 RESID 29 (Q): CA 55.364 55.364 55.120 0.244 RESID 29 (Q): CB 31.289 31.289 31.700 -0.411 RESID 29 (Q): H 8.307 8.307 7.512 0.795 RESID 30 (V): N 123.399 123.399 119.454 3.945 RESID 30 (V): HA 4.602 4.602 4.311 0.291 RESID 30 (V): CA 60.710 60.710 61.178 -0.468 RESID 30 (V): CB 34.560 34.560 35.211 -0.651 RESID 30 (V): H 9.103 9.103 8.333 0.770 RESID 31 (R): N 128.722 128.722 126.186 2.536 RESID 31 (R): HA 4.659 4.659 4.823 -0.164 RESID 31 (R): CA 55.755 55.755 54.244 1.511 RESID 31 (R): CB 31.871 31.871 31.706 0.165 RESID 31 (R): H 8.750 8.750 8.693 0.057 RESID 32 (I): N 127.760 127.760 119.476 8.284 RESID 32 (I): HA 4.652 4.652 5.077 -0.425 RESID 32 (I): CA 59.738 59.738 58.788 0.951 RESID 32 (I): CB 41.082 41.082 42.144 -1.062 RESID 32 (I): H 9.069 9.069 8.552 0.517 RESID 33 (G): N 112.098 112.098 109.764 2.334 RESID 33 (G): CA 44.565 44.565 43.679 0.886 RESID 33 (G): H 9.075 9.075 8.705 0.370 RESID 34 (I): N 124.988 124.988 119.066 5.922 RESID 34 (I): HA 4.863 4.863 4.535 0.328 RESID 34 (I): CA 61.053 61.053 60.699 0.354 RESID 34 (I): CB 41.339 41.339 42.220 -0.881 RESID 34 (I): H 9.654 9.654 8.210 1.444 RESID 35 (N): N 129.566 129.566 124.749 4.817 RESID 35 (N): HA 5.102 5.102 4.911 0.191 RESID 35 (N): CA 52.166 52.166 52.629 -0.463 RESID 35 (N): CB 40.191 40.191 39.831 0.360 RESID 35 (N): H 9.013 9.013 9.011 0.002 RESID 36 (A): N 125.469 125.469 124.884 0.585 RESID 36 (A): HA 5.066 5.066 5.292 -0.226 RESID 36 (A): CA 49.445 49.445 48.848 0.597 RESID 36 (A): CB 19.884 19.884 20.404 -0.520 RESID 36 (A): H 8.205 8.205 7.736 0.469 RESID 37 (P): HA 4.415 4.415 4.595 -0.180 RESID 37 (P): CA 62.961 62.961 62.429 0.532 RESID 37 (P): CB 32.374 32.374 32.730 -0.356 RESID 38 (K): N 121.088 121.088 120.574 0.514 RESID 38 (K): HA 3.794 3.794 4.108 -0.314 RESID 38 (K): CA 58.747 58.747 58.055 0.692 RESID 38 (K): CB 31.857 31.857 32.226 -0.369 RESID 38 (K): H 8.581 8.581 8.635 -0.054 RESID 39 (D): N 113.879 113.879 117.479 -3.600 RESID 39 (D): HA 4.364 4.364 4.611 -0.247 RESID 39 (D): CA 54.027 54.027 55.018 -0.991 RESID 39 (D): CB 39.749 39.749 41.196 -1.447 RESID 39 (D): H 8.164 8.164 7.993 0.171 RESID 40 (V): N 122.755 122.755 117.106 5.649 RESID 40 (V): HA 3.975 3.975 4.439 -0.464 RESID 40 (V): CA 61.937 61.937 59.743 2.194 RESID 40 (V): CB 31.941 31.941 33.653 -1.712 RESID 40 (V): H 8.053 8.053 7.581 0.472 RESID 41 (A): N 133.718 133.718 127.667 6.051 RESID 41 (A): HA 4.445 4.445 4.332 0.113 RESID 41 (A): CA 52.269 52.269 52.386 -0.117 RESID 41 (A): CB 19.053 19.053 19.083 -0.030 RESID 41 (A): H 8.927 8.927 8.201 0.726 RESID 42 (V): N 125.374 125.374 124.253 1.121 RESID 42 (V): HA 4.384 4.384 4.464 -0.080 RESID 42 (V): CA 60.485 60.485 63.085 -2.600 RESID 42 (V): CB 33.636 33.636 33.923 -0.287 RESID 42 (V): H 7.899 7.899 8.573 -0.674 RESID 43 (H): N 118.709 118.709 124.709 -6.000 RESID 43 (H): HA 5.505 5.505 5.100 0.405 RESID 43 (H): CA 53.758 53.758 55.064 -1.306 RESID 43 (H): CB 37.671 37.671 33.225 4.446 RESID 43 (H): H 8.580 8.580 8.552 0.028 RESID 44 (R): N 121.721 121.721 121.543 0.178 RESID 44 (R): HA 3.923 3.923 4.538 -0.615 RESID 44 (R): CA 58.392 58.392 55.048 3.344 RESID 44 (R): H 8.396 8.396 8.891 -0.495 RESID 45 (E): N 126.002 126.002 122.520 3.482 RESID 45 (E): HA 4.384 4.384 4.081 0.303 RESID 45 (E): CA 59.792 59.792 59.171 0.621 RESID 45 (E): CB 29.945 29.945 28.934 1.011 RESID 45 (E): H 7.892 7.892 8.903 -1.011 RESID 46 (E): N 118.201 118.201 118.228 -0.027 RESID 46 (E): HA 4.212 4.212 4.205 0.007 RESID 46 (E): CA 58.717 58.717 58.108 0.609 RESID 46 (E): CB 27.031 27.031 29.454 -2.423 RESID 46 (E): H 10.804 10.804 8.591 2.213 RESID 47 (I): N 122.295 122.295 117.547 4.748 RESID 47 (I): HA 3.526 3.526 4.113 -0.587 RESID 47 (I): CA 60.756 60.756 62.341 -1.585 RESID 47 (I): CB 34.770 34.770 39.894 -5.124 RESID 47 (I): H 7.177 7.177 8.162 -0.985 RESID 48 (Y): N 122.359 122.359 122.132 0.227 RESID 48 (Y): HA 3.542 3.542 3.925 -0.383 RESID 48 (Y): CA 62.507 62.507 62.492 0.015 RESID 48 (Y): CB 39.069 39.069 38.640 0.429 RESID 48 (Y): H 7.949 7.949 8.249 -0.300 RESID 49 (Q): N 115.099 115.099 117.281 -2.182 RESID 49 (Q): HA 3.821 3.821 4.002 -0.181 RESID 49 (Q): CA 58.633 58.633 58.102 0.531 RESID 49 (Q): CB 28.038 28.038 28.443 -0.405 RESID 49 (Q): H 8.597 8.597 8.383 0.214 RESID 50 (R): N 120.635 120.635 118.983 1.652 RESID 50 (R): HA 3.938 3.938 4.134 -0.196 RESID 50 (R): CA 59.616 59.616 58.402 1.214 RESID 50 (R): CB 30.462 30.462 30.703 -0.241 RESID 50 (R): H 7.134 7.134 7.465 -0.331 RESID 51 (I): N 120.637 120.637 121.792 -1.155 RESID 51 (I): HA 3.521 3.521 3.613 -0.092 RESID 51 (I): CA 65.010 65.010 64.787 0.223 RESID 51 (I): CB 37.878 37.878 37.898 -0.020 RESID 51 (I): H 7.694 7.694 7.371 0.323 RESID 52 (Q): N 118.700 118.700 115.415 3.285 RESID 52 (Q): HA 3.768 3.768 4.083 -0.315 RESID 52 (Q): CA 57.616 57.616 55.252 2.364 RESID 52 (Q): CB 28.095 28.095 26.999 1.096 RESID 52 (Q): H 7.910 7.910 7.420 0.490 RESID 53 (A): N 120.010 120.010 120.627 -0.617 RESID 53 (A): HA 4.185 4.185 4.219 -0.034 RESID 53 (A): CA 53.071 53.071 52.865 0.206 RESID 53 (A): CB 18.546 18.546 19.501 -0.955 RESID 53 (A): H 7.554 7.554 7.288 0.266 RESID 54 (G): N 105.898 105.898 104.559 1.339 RESID 54 (G): CA 45.605 45.605 44.849 0.756 RESID 54 (G): H 7.692 7.692 7.775 -0.083 RESID 55 (L): N 120.793 120.793 117.804 2.989 RESID 55 (L): HA 4.352 4.352 5.137 -0.785 RESID 55 (L): CA 54.964 54.964 53.538 1.425 RESID 55 (L): CB 42.006 42.006 42.862 -0.856 RESID 55 (L): H 7.669 7.669 7.722 -0.053 RESID 56 (T): N 114.129 114.129 108.979 5.150 RESID 56 (T): HA 4.278 4.278 4.526 -0.248 RESID 56 (T): CA 61.492 61.492 60.103 1.389 RESID 56 (T): CB 69.957 69.957 70.847 -0.890 RESID 56 (T): H 7.928 7.928 7.784 0.144 RESID 57 (A): N 127.280 127.280 123.867 3.413 RESID 57 (A): HA 4.178 4.178 4.351 -0.173 RESID 57 (A): CA 50.568 50.568 51.322 -0.754 RESID 57 (A): CB 17.738 17.738 18.196 -0.458 RESID 57 (A): H 8.110 8.110 8.321 -0.211 RESID 58 (P): HA 4.279 4.279 4.592 -0.313 RESID 58 (P): CA 63.266 63.266 62.088 1.178 RESID 58 (P): CB 31.983 31.983 32.520 -0.537 N HA C CA CB H RESID 3 (I): 7.772 0.627 ----- -0.869 -2.422 2.352 RESID 4 (L): -3.017 -0.128 ----- -1.256 2.102 0.389 RESID 5 (T): 3.013 0.780 ----- 0.340 -0.729 0.875 RESID 6 (R): 4.096 0.120 ----- 0.562 4.684 1.165 RESID 7 (K): 2.747 0.427 ----- -0.668 -0.910 0.419 RESID 8 (V): -0.702 -0.657 ----- 2.731 1.369 -0.647 RESID 9 (G): -0.498 ----- ----- -0.334 ----- 0.558 RESID 10 (E): -0.596 0.084 ----- 1.408 0.025 0.471 RESID 11 (S): -0.463 0.552 ----- 0.851 0.788 0.372 RESID 12 (I): 5.397 -0.161 ----- 0.526 0.280 0.448 RESID 13 (N): 4.900 -0.325 ----- 1.426 -0.184 0.927 RESID 14 (I): 1.602 0.027 ----- -0.187 -3.251 -0.313 RESID 15 (G): 3.209 ----- ----- -0.610 ----- 0.558 RESID 16 (D): -0.878 0.244 ----- 0.919 0.692 0.518 RESID 17 (D): -3.624 -0.044 ----- 0.018 -0.988 0.161 RESID 18 (I): -1.282 0.532 ----- -0.436 -2.064 -0.472 RESID 19 (T): 0.349 0.120 ----- -0.893 -0.318 0.798 RESID 20 (I): 0.440 -0.001 ----- -0.109 -1.464 -0.157 RESID 21 (T): 4.942 -0.150 ----- 0.042 -0.595 0.560 RESID 22 (I): -0.713 -0.401 ----- 0.521 -4.356 -0.357 RESID 23 (L): 0.761 0.267 ----- -0.674 -0.083 0.597 RESID 24 (G): 0.807 ----- ----- 1.118 ----- -0.116 RESID 25 (V): 1.456 0.058 ----- 2.017 0.841 0.160 RESID 26 (S): 0.127 0.048 ----- -1.547 -0.099 -0.134 RESID 27 (G): 6.537 ----- ----- 2.032 ----- 0.814 RESID 28 (Q): -0.107 0.080 ----- -1.556 0.643 0.110 RESID 29 (Q): -1.393 0.050 ----- 0.244 -0.411 0.795 RESID 30 (V): 3.945 0.291 ----- -0.468 -0.651 0.770 RESID 31 (R): 2.536 -0.164 ----- 1.511 0.165 0.057 RESID 32 (I): 8.284 -0.425 ----- 0.951 -1.062 0.517 RESID 33 (G): 2.334 ----- ----- 0.886 ----- 0.370 RESID 34 (I): 5.922 0.328 ----- 0.354 -0.881 1.444 RESID 35 (N): 4.817 0.191 ----- -0.463 0.360 0.002 RESID 36 (A): 0.585 -0.226 ----- 0.597 -0.520 0.469 RESID 37 (P): ----- -0.180 ----- 0.532 -0.356 ----- RESID 38 (K): 0.514 -0.314 ----- 0.692 -0.369 -0.054 RESID 39 (D): -3.600 -0.247 ----- -0.991 -1.447 0.171 RESID 40 (V): 5.649 -0.464 ----- 2.194 -1.712 0.472 RESID 41 (A): 6.051 0.113 ----- -0.117 -0.030 0.726 RESID 42 (V): 1.121 -0.080 ----- -2.600 -0.287 -0.674 RESID 43 (H): -6.000 0.405 ----- -1.306 4.446 0.028 RESID 44 (R): 0.178 -0.615 ----- 3.344 ----- -0.495 RESID 45 (E): 3.482 0.303 ----- 0.621 1.011 -1.011 RESID 46 (E): -0.027 0.007 ----- 0.609 -2.423 2.213 RESID 47 (I): 4.748 -0.587 ----- -1.585 -5.124 -0.985 RESID 48 (Y): 0.227 -0.383 ----- 0.015 0.429 -0.300 RESID 49 (Q): -2.182 -0.181 ----- 0.531 -0.405 0.214 RESID 50 (R): 1.652 -0.196 ----- 1.214 -0.241 -0.331 RESID 51 (I): -1.155 -0.092 ----- 0.223 -0.020 0.323 RESID 52 (Q): 3.285 -0.315 ----- 2.364 1.096 0.490 RESID 53 (A): -0.617 -0.034 ----- 0.206 -0.955 0.266 RESID 54 (G): 1.339 ----- ----- 0.756 ----- -0.083 RESID 55 (L): 2.989 -0.785 ----- 1.425 -0.856 -0.053 RESID 56 (T): 5.150 -0.248 ----- 1.389 -0.890 0.144 RESID 57 (A): 3.413 -0.173 ----- -0.754 -0.458 -0.211 RESID 58 (P): ----- -0.313 ----- 1.178 -0.537 ----- DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 55 Average Difference: -1.601 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 63 Average Difference: -0.003 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 57 Average Difference: -0.329 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 50 Average Difference: 0.366 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 55 Average Difference: -0.281 +/- 0.638 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.881 -1.517 RESID 2 (L): HA 4.547 4.547 4.724 -0.177 RESID 2 (L): CA 54.353 54.353 54.458 -0.105 RESID 2 (L): CB 42.514 42.514 42.567 -0.053 RESID 2 (L): H 8.494 8.494 8.357 0.137 RESID 3 (I): N 130.774 130.774 123.608 7.166 RESID 3 (I): HA 5.071 5.071 4.461 0.610 RESID 3 (I): CA 60.083 60.083 60.931 -0.848 RESID 3 (I): CB 37.710 37.710 40.028 -2.318 RESID 3 (I): H 10.676 10.676 8.351 2.325 RESID 4 (L): N 122.204 122.204 125.315 -3.111 RESID 4 (L): HA 4.535 4.535 4.656 -0.121 RESID 4 (L): CA 52.555 52.555 53.887 -1.332 RESID 4 (L): CB 47.177 47.177 44.990 2.187 RESID 4 (L): H 8.587 8.587 8.182 0.405 RESID 5 (T): N 119.940 119.940 117.651 2.289 RESID 5 (T): HA 5.476 5.476 4.705 0.771 RESID 5 (T): CA 61.923 61.923 61.727 0.196 RESID 5 (T): CB 68.963 68.963 69.430 -0.467 RESID 5 (T): H 9.161 9.161 8.324 0.837 RESID 6 (R): N 126.862 126.862 123.262 3.600 RESID 6 (R): HA 5.023 5.023 4.869 0.154 RESID 6 (R): CA 55.325 55.325 54.627 0.698 RESID 6 (R): CB 38.076 38.076 33.126 4.950 RESID 6 (R): H 9.619 9.619 8.474 1.145 RESID 7 (K): N 123.703 123.703 120.082 3.621 RESID 7 (K): HA 5.069 5.069 4.649 0.420 RESID 7 (K): CA 54.427 54.427 54.873 -0.446 RESID 7 (K): CB 34.217 34.217 34.621 -0.404 RESID 7 (K): H 9.450 9.450 9.111 0.339 RESID 8 (V): N 118.617 118.617 120.680 -2.063 RESID 8 (V): HA 3.315 3.315 3.729 -0.414 RESID 8 (V): CA 66.050 66.050 64.046 2.004 RESID 8 (V): CB 31.491 31.491 30.396 1.095 RESID 8 (V): H 7.741 7.741 8.518 -0.777 RESID 9 (G): N 116.069 116.069 115.717 0.352 RESID 9 (G): CA 44.524 44.524 44.729 -0.205 RESID 9 (G): H 9.269 9.269 8.979 0.290 RESID 10 (E): N 119.364 119.364 121.186 -1.822 RESID 10 (E): HA 4.891 4.891 4.642 0.249 RESID 10 (E): CA 55.788 55.788 55.767 0.021 RESID 10 (E): CB 32.873 32.873 31.219 1.654 RESID 10 (E): H 8.426 8.426 8.305 0.121 RESID 11 (S): N 112.510 112.510 113.080 -0.570 RESID 11 (S): HA 5.882 5.882 5.308 0.574 RESID 11 (S): CA 57.997 57.997 57.241 0.756 RESID 11 (S): CB 66.884 66.884 66.386 0.498 RESID 11 (S): H 8.672 8.672 8.302 0.370 RESID 12 (I): N 124.592 124.592 120.275 4.317 RESID 12 (I): HA 4.365 4.365 4.563 -0.198 RESID 12 (I): CA 59.814 59.814 59.123 0.691 RESID 12 (I): CB 42.616 42.616 42.142 0.474 RESID 12 (I): H 9.265 9.265 8.961 0.304 RESID 13 (N): N 126.127 126.127 121.046 5.081 RESID 13 (N): HA 4.947 4.947 5.203 -0.256 RESID 13 (N): CA 53.571 53.571 52.230 1.341 RESID 13 (N): CB 41.491 41.491 41.637 -0.146 RESID 13 (N): H 9.318 9.318 8.357 0.961 RESID 14 (I): N 123.984 123.984 123.575 0.409 RESID 14 (I): HA 4.475 4.475 4.491 -0.016 RESID 14 (I): CA 60.582 60.582 60.527 0.055 RESID 14 (I): CB 38.573 38.573 41.428 -2.855 RESID 14 (I): H 8.392 8.392 8.527 -0.135 RESID 15 (G): N 115.533 115.533 113.010 2.523 RESID 15 (G): CA 45.893 45.893 46.386 -0.493 RESID 15 (G): H 9.148 9.148 8.541 0.607 RESID 16 (D): N 121.039 121.039 121.851 -0.812 RESID 16 (D): HA 4.969 4.969 4.726 0.243 RESID 16 (D): CA 55.256 55.256 54.366 0.890 RESID 16 (D): CB 42.342 42.342 41.657 0.685 RESID 16 (D): H 8.809 8.809 8.289 0.520 RESID 17 (D): N 115.538 115.538 119.255 -3.717 RESID 17 (D): HA 4.749 4.749 4.794 -0.045 RESID 17 (D): CA 54.134 54.134 54.125 0.009 RESID 17 (D): CB 42.578 42.578 43.572 -0.994 RESID 17 (D): H 8.140 8.140 7.960 0.180 RESID 18 (I): N 118.702 118.702 119.860 -1.158 RESID 18 (I): HA 5.239 5.239 4.718 0.521 RESID 18 (I): CA 60.037 60.037 60.515 -0.478 RESID 18 (I): CB 39.755 39.755 41.873 -2.118 RESID 18 (I): H 7.183 7.183 7.652 -0.469 RESID 19 (T): N 122.806 122.806 122.420 0.386 RESID 19 (T): HA 5.110 5.110 4.999 0.111 RESID 19 (T): CA 60.845 60.845 61.710 -0.865 RESID 19 (T): CB 71.703 71.703 72.039 -0.336 RESID 19 (T): H 8.993 8.993 8.213 0.780 RESID 20 (I): N 123.302 123.302 122.480 0.822 RESID 20 (I): HA 4.891 4.891 4.962 -0.071 RESID 20 (I): CA 58.946 58.946 59.261 -0.315 RESID 20 (I): CB 40.382 40.382 41.994 -1.612 RESID 20 (I): H 8.918 8.918 9.066 -0.148 RESID 21 (T): N 123.751 123.751 118.509 5.242 RESID 21 (T): HA 4.837 4.837 4.958 -0.121 RESID 21 (T): CA 61.523 61.523 61.411 0.112 RESID 21 (T): CB 71.939 71.939 72.309 -0.370 RESID 21 (T): H 9.398 9.398 8.790 0.608 RESID 22 (I): N 125.736 125.736 125.494 0.242 RESID 22 (I): HA 4.119 4.119 4.499 -0.380 RESID 22 (I): CA 59.111 59.111 58.642 0.469 RESID 22 (I): CB 33.929 33.929 38.498 -4.569 RESID 22 (I): H 8.053 8.053 8.371 -0.318 RESID 23 (L): N 129.499 129.499 129.140 0.359 RESID 23 (L): HA 4.529 4.529 4.432 0.097 RESID 23 (L): CA 55.574 55.574 55.868 -0.294 RESID 23 (L): CB 41.923 41.923 42.072 -0.149 RESID 23 (L): H 8.890 8.890 8.407 0.483 RESID 24 (G): N 104.858 104.858 103.770 1.088 RESID 24 (G): CA 46.001 46.001 45.370 0.631 RESID 24 (G): H 7.565 7.565 7.630 -0.065 RESID 25 (V): N 120.794 120.794 118.663 2.131 RESID 25 (V): HA 4.670 4.670 4.581 0.089 RESID 25 (V): CA 61.459 61.459 59.907 1.552 RESID 25 (V): CB 35.692 35.692 35.576 0.116 RESID 25 (V): H 8.477 8.477 8.270 0.207 RESID 26 (S): N 122.022 122.022 121.424 0.598 RESID 26 (S): HA 4.691 4.691 4.664 0.027 RESID 26 (S): CA 56.322 56.322 58.115 -1.793 RESID 26 (S): CB 63.731 63.731 64.138 -0.407 RESID 26 (S): H 8.619 8.619 8.871 -0.252 RESID 27 (G): N 118.775 118.775 113.338 5.437 RESID 27 (G): CA 47.626 47.626 46.063 1.563 RESID 27 (G): H 8.969 8.969 8.339 0.630 RESID 28 (Q): N 124.390 124.390 124.996 -0.606 RESID 28 (Q): HA 4.324 4.324 4.234 0.090 RESID 28 (Q): CA 54.980 54.980 56.853 -1.873 RESID 28 (Q): CB 29.553 29.553 29.151 0.402 RESID 28 (Q): H 8.761 8.761 8.711 0.050 RESID 29 (Q): N 116.885 116.885 118.100 -1.215 RESID 29 (Q): HA 4.651 4.651 4.572 0.079 RESID 29 (Q): CA 55.364 55.364 54.995 0.369 RESID 29 (Q): CB 31.289 31.289 31.536 -0.247 RESID 29 (Q): H 8.307 8.307 7.474 0.833 RESID 30 (V): N 123.399 123.399 118.665 4.734 RESID 30 (V): HA 4.602 4.602 4.285 0.317 RESID 30 (V): CA 60.710 60.710 61.580 -0.870 RESID 30 (V): CB 34.560 34.560 35.578 -1.018 RESID 30 (V): H 9.103 9.103 8.338 0.765 RESID 31 (R): N 128.722 128.722 126.031 2.691 RESID 31 (R): HA 4.659 4.659 4.882 -0.223 RESID 31 (R): CA 55.755 55.755 54.957 0.798 RESID 31 (R): CB 31.871 31.871 32.690 -0.819 RESID 31 (R): H 8.750 8.750 8.479 0.271 RESID 32 (I): N 127.760 127.760 119.617 8.143 RESID 32 (I): HA 4.652 4.652 5.064 -0.412 RESID 32 (I): CA 59.738 59.738 58.690 1.048 RESID 32 (I): CB 41.082 41.082 42.042 -0.960 RESID 32 (I): H 9.069 9.069 8.500 0.569 RESID 33 (G): N 112.098 112.098 109.606 2.492 RESID 33 (G): CA 44.565 44.565 43.693 0.872 RESID 33 (G): H 9.075 9.075 8.595 0.480 RESID 34 (I): N 124.988 124.988 119.458 5.530 RESID 34 (I): HA 4.863 4.863 4.599 0.264 RESID 34 (I): CA 61.053 61.053 60.672 0.381 RESID 34 (I): CB 41.339 41.339 42.024 -0.685 RESID 34 (I): H 9.654 9.654 8.213 1.441 RESID 35 (N): N 129.566 129.566 125.133 4.433 RESID 35 (N): HA 5.102 5.102 4.896 0.206 RESID 35 (N): CA 52.166 52.166 52.398 -0.232 RESID 35 (N): CB 40.191 40.191 39.572 0.620 RESID 35 (N): H 9.013 9.013 9.063 -0.050 RESID 36 (A): N 125.469 125.469 125.626 -0.157 RESID 36 (A): HA 5.066 5.066 5.308 -0.242 RESID 36 (A): CA 49.445 49.445 48.715 0.730 RESID 36 (A): CB 19.884 19.884 20.316 -0.432 RESID 36 (A): H 8.205 8.205 7.723 0.482 RESID 37 (P): HA 4.415 4.415 4.633 -0.218 RESID 37 (P): CA 62.961 62.961 62.422 0.539 RESID 37 (P): CB 32.374 32.374 32.636 -0.262 RESID 38 (K): N 121.088 121.088 120.684 0.404 RESID 38 (K): HA 3.794 3.794 4.105 -0.311 RESID 38 (K): CA 58.747 58.747 58.098 0.649 RESID 38 (K): CB 31.857 31.857 32.227 -0.370 RESID 38 (K): H 8.581 8.581 8.639 -0.058 RESID 39 (D): N 113.879 113.879 117.409 -3.530 RESID 39 (D): HA 4.364 4.364 4.593 -0.229 RESID 39 (D): CA 54.027 54.027 55.293 -1.266 RESID 39 (D): CB 39.749 39.749 41.214 -1.465 RESID 39 (D): H 8.164 8.164 8.004 0.160 RESID 40 (V): N 122.755 122.755 116.825 5.930 RESID 40 (V): HA 3.975 3.975 4.397 -0.422 RESID 40 (V): CA 61.937 61.937 60.109 1.828 RESID 40 (V): CB 31.941 31.941 34.063 -2.122 RESID 40 (V): H 8.053 8.053 7.493 0.560 RESID 41 (A): N 133.718 133.718 127.571 6.147 RESID 41 (A): HA 4.445 4.445 4.360 0.085 RESID 41 (A): CA 52.269 52.269 52.500 -0.231 RESID 41 (A): CB 19.053 19.053 19.134 -0.081 RESID 41 (A): H 8.927 8.927 8.184 0.743 RESID 42 (V): N 125.374 125.374 124.459 0.915 RESID 42 (V): HA 4.384 4.384 4.418 -0.034 RESID 42 (V): CA 60.485 60.485 63.179 -2.694 RESID 42 (V): CB 33.636 33.636 33.836 -0.200 RESID 42 (V): H 7.899 7.899 8.609 -0.710 RESID 43 (H): N 118.709 118.709 125.349 -6.640 RESID 43 (H): HA 5.505 5.505 5.072 0.433 RESID 43 (H): CA 53.758 53.758 55.122 -1.364 RESID 43 (H): CB 37.671 37.671 32.419 5.252 RESID 43 (H): H 8.580 8.580 8.177 0.403 RESID 44 (R): N 121.721 121.721 121.723 -0.002 RESID 44 (R): HA 3.923 3.923 4.506 -0.583 RESID 44 (R): CA 58.392 58.392 55.925 2.467 RESID 44 (R): H 8.396 8.396 8.668 -0.272 RESID 45 (E): N 126.002 126.002 123.415 2.587 RESID 45 (E): HA 4.384 4.384 4.100 0.284 RESID 45 (E): CA 59.792 59.792 59.486 0.306 RESID 45 (E): CB 29.945 29.945 29.373 0.572 RESID 45 (E): H 7.892 7.892 9.033 -1.141 RESID 46 (E): N 118.201 118.201 118.739 -0.538 RESID 46 (E): HA 4.212 4.212 4.183 0.029 RESID 46 (E): CA 58.717 58.717 58.325 0.392 RESID 46 (E): CB 27.031 27.031 29.310 -2.279 RESID 46 (E): H 10.804 10.804 8.721 2.083 RESID 47 (I): N 122.295 122.295 117.163 5.132 RESID 47 (I): HA 3.526 3.526 4.097 -0.571 RESID 47 (I): CA 60.756 60.756 62.096 -1.340 RESID 47 (I): CB 34.770 34.770 40.501 -5.731 RESID 47 (I): H 7.177 7.177 7.508 -0.331 RESID 48 (Y): N 122.359 122.359 122.131 0.228 RESID 48 (Y): HA 3.542 3.542 3.853 -0.311 RESID 48 (Y): CA 62.507 62.507 62.994 -0.487 RESID 48 (Y): CB 39.069 39.069 38.817 0.252 RESID 48 (Y): H 7.949 7.949 8.779 -0.830 RESID 49 (Q): N 115.099 115.099 115.470 -0.371 RESID 49 (Q): HA 3.821 3.821 4.060 -0.239 RESID 49 (Q): CA 58.633 58.633 57.763 0.870 RESID 49 (Q): CB 28.038 28.038 28.789 -0.751 RESID 49 (Q): H 8.597 8.597 7.923 0.674 RESID 50 (R): N 120.635 120.635 117.533 3.102 RESID 50 (R): HA 3.938 3.938 4.243 -0.305 RESID 50 (R): CA 59.616 59.616 57.804 1.812 RESID 50 (R): CB 30.462 30.462 30.723 -0.261 RESID 50 (R): H 7.134 7.134 7.591 -0.457 RESID 51 (I): N 120.637 120.637 120.354 0.283 RESID 51 (I): HA 3.521 3.521 3.716 -0.195 RESID 51 (I): CA 65.010 65.010 64.233 0.777 RESID 51 (I): CB 37.878 37.878 38.107 -0.229 RESID 51 (I): H 7.694 7.694 7.549 0.145 RESID 52 (Q): N 118.700 118.700 116.555 2.145 RESID 52 (Q): HA 3.768 3.768 3.980 -0.212 RESID 52 (Q): CA 57.616 57.616 56.041 1.575 RESID 52 (Q): CB 28.095 28.095 27.375 0.720 RESID 52 (Q): H 7.910 7.910 7.627 0.283 RESID 53 (A): N 120.010 120.010 120.747 -0.737 RESID 53 (A): HA 4.185 4.185 4.184 0.001 RESID 53 (A): CA 53.071 53.071 52.796 0.275 RESID 53 (A): CB 18.546 18.546 19.331 -0.784 RESID 53 (A): H 7.554 7.554 7.091 0.463 RESID 54 (G): N 105.898 105.898 104.690 1.208 RESID 54 (G): CA 45.605 45.605 44.825 0.780 RESID 54 (G): H 7.692 7.692 7.772 -0.080 RESID 55 (L): N 120.793 120.793 117.716 3.077 RESID 55 (L): HA 4.352 4.352 5.111 -0.759 RESID 55 (L): CA 54.964 54.964 53.568 1.396 RESID 55 (L): CB 42.006 42.006 42.832 -0.826 RESID 55 (L): H 7.669 7.669 7.721 -0.052 RESID 56 (T): N 114.129 114.129 109.788 4.341 RESID 56 (T): HA 4.278 4.278 4.446 -0.168 RESID 56 (T): CA 61.492 61.492 60.199 1.293 RESID 56 (T): CB 69.957 69.957 70.835 -0.878 RESID 56 (T): H 7.928 7.928 7.880 0.048 RESID 57 (A): N 127.280 127.280 123.428 3.852 RESID 57 (A): HA 4.178 4.178 4.326 -0.148 RESID 57 (A): CA 50.568 50.568 51.503 -0.935 RESID 57 (A): CB 17.738 17.738 18.465 -0.727 RESID 57 (A): H 8.110 8.110 8.263 -0.153 RESID 58 (P): HA 4.279 4.279 4.204 0.075 RESID 58 (P): CA 63.266 63.266 63.895 -0.630 RESID 58 (P): CB 31.983 31.983 32.130 -0.147 N HA C CA CB H RESID 3 (I): 7.166 0.610 ----- -0.848 -2.318 2.325 RESID 4 (L): -3.111 -0.121 ----- -1.332 2.187 0.405 RESID 5 (T): 2.289 0.771 ----- 0.196 -0.467 0.837 RESID 6 (R): 3.600 0.154 ----- 0.698 4.950 1.145 RESID 7 (K): 3.621 0.420 ----- -0.446 -0.404 0.339 RESID 8 (V): -2.063 -0.414 ----- 2.004 1.095 -0.777 RESID 9 (G): 0.352 ----- ----- -0.205 ----- 0.290 RESID 10 (E): -1.822 0.249 ----- 0.021 1.654 0.121 RESID 11 (S): -0.570 0.574 ----- 0.756 0.498 0.370 RESID 12 (I): 4.317 -0.198 ----- 0.691 0.474 0.304 RESID 13 (N): 5.081 -0.256 ----- 1.341 -0.146 0.961 RESID 14 (I): 0.409 -0.016 ----- 0.055 -2.855 -0.135 RESID 15 (G): 2.523 ----- ----- -0.493 ----- 0.607 RESID 16 (D): -0.812 0.243 ----- 0.890 0.685 0.520 RESID 17 (D): -3.717 -0.045 ----- 0.009 -0.994 0.180 RESID 18 (I): -1.158 0.521 ----- -0.478 -2.118 -0.469 RESID 19 (T): 0.386 0.111 ----- -0.865 -0.336 0.780 RESID 20 (I): 0.822 -0.071 ----- -0.315 -1.612 -0.148 RESID 21 (T): 5.242 -0.121 ----- 0.112 -0.370 0.608 RESID 22 (I): 0.242 -0.380 ----- 0.469 -4.569 -0.318 RESID 23 (L): 0.359 0.097 ----- -0.294 -0.149 0.483 RESID 24 (G): 1.088 ----- ----- 0.631 ----- -0.065 RESID 25 (V): 2.131 0.089 ----- 1.552 0.116 0.207 RESID 26 (S): 0.598 0.027 ----- -1.793 -0.407 -0.252 RESID 27 (G): 5.437 ----- ----- 1.563 ----- 0.630 RESID 28 (Q): -0.606 0.090 ----- -1.873 0.402 0.050 RESID 29 (Q): -1.215 0.079 ----- 0.369 -0.247 0.833 RESID 30 (V): 4.734 0.317 ----- -0.870 -1.018 0.765 RESID 31 (R): 2.691 -0.223 ----- 0.798 -0.819 0.271 RESID 32 (I): 8.143 -0.412 ----- 1.048 -0.960 0.569 RESID 33 (G): 2.492 ----- ----- 0.872 ----- 0.480 RESID 34 (I): 5.530 0.264 ----- 0.381 -0.685 1.441 RESID 35 (N): 4.433 0.206 ----- -0.232 0.620 -0.050 RESID 36 (A): -0.157 -0.242 ----- 0.730 -0.432 0.482 RESID 37 (P): ----- -0.218 ----- 0.539 -0.262 ----- RESID 38 (K): 0.404 -0.311 ----- 0.649 -0.370 -0.058 RESID 39 (D): -3.530 -0.229 ----- -1.266 -1.465 0.160 RESID 40 (V): 5.930 -0.422 ----- 1.828 -2.122 0.560 RESID 41 (A): 6.147 0.085 ----- -0.231 -0.081 0.743 RESID 42 (V): 0.915 -0.034 ----- -2.694 -0.200 -0.710 RESID 43 (H): -6.640 0.433 ----- -1.364 5.252 0.403 RESID 44 (R): -0.002 -0.583 ----- 2.467 ----- -0.272 RESID 45 (E): 2.587 0.284 ----- 0.306 0.572 -1.141 RESID 46 (E): -0.538 0.029 ----- 0.392 -2.279 2.083 RESID 47 (I): 5.132 -0.571 ----- -1.340 -5.731 -0.331 RESID 48 (Y): 0.228 -0.311 ----- -0.487 0.252 -0.830 RESID 49 (Q): -0.371 -0.239 ----- 0.870 -0.751 0.674 RESID 50 (R): 3.102 -0.305 ----- 1.812 -0.261 -0.457 RESID 51 (I): 0.283 -0.195 ----- 0.777 -0.229 0.145 RESID 52 (Q): 2.145 -0.212 ----- 1.575 0.720 0.283 RESID 53 (A): -0.737 0.001 ----- 0.275 -0.784 0.463 RESID 54 (G): 1.208 ----- ----- 0.780 ----- -0.080 RESID 55 (L): 3.077 -0.759 ----- 1.396 -0.826 -0.052 RESID 56 (T): 4.341 -0.168 ----- 1.293 -0.878 0.048 RESID 57 (A): 3.852 -0.148 ----- -0.935 -0.727 -0.153 RESID 58 (P): ----- 0.075 ----- -0.630 -0.147 ----- DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 55 Average Difference: -1.536 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 63 Average Difference: -0.018 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 57 Average Difference: -0.194 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 50 Average Difference: 0.372 +/- 1.757 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 55 Average Difference: -0.280 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.993 -1.629 RESID 2 (L): HA 4.547 4.547 4.693 -0.146 RESID 2 (L): CA 54.353 54.353 54.486 -0.133 RESID 2 (L): CB 42.514 42.514 42.666 -0.152 RESID 2 (L): H 8.494 8.494 8.362 0.132 RESID 3 (I): N 130.774 130.774 123.346 7.428 RESID 3 (I): HA 5.071 5.071 4.409 0.662 RESID 3 (I): CA 60.083 60.083 61.106 -1.023 RESID 3 (I): CB 37.710 37.710 39.765 -2.055 RESID 3 (I): H 10.676 10.676 8.250 2.426 RESID 4 (L): N 122.204 122.204 127.301 -5.097 RESID 4 (L): HA 4.535 4.535 4.752 -0.217 RESID 4 (L): CA 52.555 52.555 53.888 -1.333 RESID 4 (L): CB 47.177 47.177 44.438 2.739 RESID 4 (L): H 8.587 8.587 8.410 0.177 RESID 5 (T): N 119.940 119.940 117.378 2.562 RESID 5 (T): HA 5.476 5.476 4.625 0.851 RESID 5 (T): CA 61.923 61.923 61.675 0.248 RESID 5 (T): CB 68.963 68.963 69.337 -0.374 RESID 5 (T): H 9.161 9.161 8.347 0.814 RESID 6 (R): N 126.862 126.862 123.443 3.419 RESID 6 (R): HA 5.023 5.023 4.866 0.157 RESID 6 (R): CA 55.325 55.325 54.522 0.803 RESID 6 (R): CB 38.076 38.076 33.157 4.919 RESID 6 (R): H 9.619 9.619 8.467 1.152 RESID 7 (K): N 123.703 123.703 120.541 3.162 RESID 7 (K): HA 5.069 5.069 4.688 0.381 RESID 7 (K): CA 54.427 54.427 55.086 -0.659 RESID 7 (K): CB 34.217 34.217 34.656 -0.439 RESID 7 (K): H 9.450 9.450 9.181 0.268 RESID 8 (V): N 118.617 118.617 118.764 -0.147 RESID 8 (V): HA 3.315 3.315 3.895 -0.580 RESID 8 (V): CA 66.050 66.050 63.365 2.685 RESID 8 (V): CB 31.491 31.491 30.855 0.636 RESID 8 (V): H 7.741 7.741 8.386 -0.645 RESID 9 (G): N 116.069 116.069 115.438 0.631 RESID 9 (G): CA 44.524 44.524 44.828 -0.305 RESID 9 (G): H 9.269 9.269 8.834 0.435 RESID 10 (E): N 119.364 119.364 121.038 -1.674 RESID 10 (E): HA 4.891 4.891 4.678 0.213 RESID 10 (E): CA 55.788 55.788 55.471 0.317 RESID 10 (E): CB 32.873 32.873 31.619 1.254 RESID 10 (E): H 8.426 8.426 8.028 0.398 RESID 11 (S): N 112.510 112.510 112.709 -0.199 RESID 11 (S): HA 5.882 5.882 5.199 0.683 RESID 11 (S): CA 57.997 57.997 57.173 0.824 RESID 11 (S): CB 66.884 66.884 66.146 0.738 RESID 11 (S): H 8.672 8.672 8.292 0.380 RESID 12 (I): N 124.592 124.592 119.819 4.773 RESID 12 (I): HA 4.365 4.365 4.542 -0.177 RESID 12 (I): CA 59.814 59.814 59.098 0.716 RESID 12 (I): CB 42.616 42.616 42.280 0.336 RESID 12 (I): H 9.265 9.265 8.908 0.357 RESID 13 (N): N 126.127 126.127 121.396 4.731 RESID 13 (N): HA 4.947 4.947 5.078 -0.131 RESID 13 (N): CA 53.571 53.571 52.070 1.501 RESID 13 (N): CB 41.491 41.491 41.765 -0.274 RESID 13 (N): H 9.318 9.318 8.382 0.936 RESID 14 (I): N 123.984 123.984 122.340 1.644 RESID 14 (I): HA 4.475 4.475 4.437 0.038 RESID 14 (I): CA 60.582 60.582 60.774 -0.192 RESID 14 (I): CB 38.573 38.573 41.791 -3.218 RESID 14 (I): H 8.392 8.392 8.642 -0.250 RESID 15 (G): N 115.533 115.533 112.520 3.013 RESID 15 (G): CA 45.893 45.893 46.535 -0.642 RESID 15 (G): H 9.148 9.148 8.588 0.560 RESID 16 (D): N 121.039 121.039 121.898 -0.859 RESID 16 (D): HA 4.969 4.969 4.726 0.243 RESID 16 (D): CA 55.256 55.256 54.377 0.879 RESID 16 (D): CB 42.342 42.342 41.681 0.661 RESID 16 (D): H 8.809 8.809 8.297 0.512 RESID 17 (D): N 115.538 115.538 119.201 -3.663 RESID 17 (D): HA 4.749 4.749 4.792 -0.043 RESID 17 (D): CA 54.134 54.134 54.115 0.018 RESID 17 (D): CB 42.578 42.578 43.569 -0.991 RESID 17 (D): H 8.140 8.140 7.946 0.194 RESID 18 (I): N 118.702 118.702 119.812 -1.110 RESID 18 (I): HA 5.239 5.239 4.748 0.491 RESID 18 (I): CA 60.037 60.037 60.466 -0.429 RESID 18 (I): CB 39.755 39.755 42.004 -2.248 RESID 18 (I): H 7.183 7.183 7.669 -0.486 RESID 19 (T): N 122.806 122.806 121.919 0.887 RESID 19 (T): HA 5.110 5.110 4.960 0.150 RESID 19 (T): CA 60.845 60.845 61.713 -0.868 RESID 19 (T): CB 71.703 71.703 72.082 -0.378 RESID 19 (T): H 8.993 8.993 8.235 0.758 RESID 20 (I): N 123.302 123.302 122.093 1.209 RESID 20 (I): HA 4.891 4.891 4.838 0.053 RESID 20 (I): CA 58.946 58.946 59.251 -0.305 RESID 20 (I): CB 40.382 40.382 41.842 -1.460 RESID 20 (I): H 8.918 8.918 9.121 -0.203 RESID 21 (T): N 123.751 123.751 119.056 4.695 RESID 21 (T): HA 4.837 4.837 4.881 -0.044 RESID 21 (T): CA 61.523 61.523 61.504 0.019 RESID 21 (T): CB 71.939 71.939 72.158 -0.219 RESID 21 (T): H 9.398 9.398 8.788 0.610 RESID 22 (I): N 125.736 125.736 126.272 -0.536 RESID 22 (I): HA 4.119 4.119 4.509 -0.390 RESID 22 (I): CA 59.111 59.111 58.559 0.552 RESID 22 (I): CB 33.929 33.929 38.461 -4.532 RESID 22 (I): H 8.053 8.053 8.367 -0.314 RESID 23 (L): N 129.499 129.499 129.945 -0.446 RESID 23 (L): HA 4.529 4.529 4.155 0.374 RESID 23 (L): CA 55.574 55.574 56.077 -0.502 RESID 23 (L): CB 41.923 41.923 42.062 -0.139 RESID 23 (L): H 8.890 8.890 8.263 0.627 RESID 24 (G): N 104.858 104.858 104.119 0.739 RESID 24 (G): CA 46.001 46.001 44.885 1.116 RESID 24 (G): H 7.565 7.565 7.630 -0.065 RESID 25 (V): N 120.794 120.794 118.664 2.130 RESID 25 (V): HA 4.670 4.670 4.676 -0.006 RESID 25 (V): CA 61.459 61.459 59.348 2.111 RESID 25 (V): CB 35.692 35.692 34.779 0.914 RESID 25 (V): H 8.477 8.477 8.328 0.149 RESID 26 (S): N 122.022 122.022 120.493 1.529 RESID 26 (S): HA 4.691 4.691 4.619 0.072 RESID 26 (S): CA 56.322 56.322 58.149 -1.827 RESID 26 (S): CB 63.731 63.731 64.093 -0.362 RESID 26 (S): H 8.619 8.619 8.916 -0.297 RESID 27 (G): N 118.775 118.775 113.125 5.650 RESID 27 (G): CA 47.626 47.626 45.743 1.883 RESID 27 (G): H 8.969 8.969 8.321 0.648 RESID 28 (Q): N 124.390 124.390 124.541 -0.151 RESID 28 (Q): HA 4.324 4.324 4.204 0.120 RESID 28 (Q): CA 54.980 54.980 56.513 -1.533 RESID 28 (Q): CB 29.553 29.553 28.919 0.634 RESID 28 (Q): H 8.761 8.761 8.719 0.042 RESID 29 (Q): N 116.885 116.885 117.677 -0.792 RESID 29 (Q): HA 4.651 4.651 4.653 -0.002 RESID 29 (Q): CA 55.364 55.364 54.547 0.817 RESID 29 (Q): CB 31.289 31.289 32.575 -1.286 RESID 29 (Q): H 8.307 8.307 7.414 0.893 RESID 30 (V): N 123.399 123.399 119.778 3.621 RESID 30 (V): HA 4.602 4.602 4.391 0.211 RESID 30 (V): CA 60.710 60.710 61.298 -0.588 RESID 30 (V): CB 34.560 34.560 35.442 -0.882 RESID 30 (V): H 9.103 9.103 8.423 0.680 RESID 31 (R): N 128.722 128.722 126.116 2.606 RESID 31 (R): HA 4.659 4.659 4.856 -0.197 RESID 31 (R): CA 55.755 55.755 54.304 1.451 RESID 31 (R): CB 31.871 31.871 31.900 -0.029 RESID 31 (R): H 8.750 8.750 8.767 -0.017 RESID 32 (I): N 127.760 127.760 119.496 8.264 RESID 32 (I): HA 4.652 4.652 5.087 -0.435 RESID 32 (I): CA 59.738 59.738 58.816 0.922 RESID 32 (I): CB 41.082 41.082 42.246 -1.164 RESID 32 (I): H 9.069 9.069 8.520 0.549 RESID 33 (G): N 112.098 112.098 109.438 2.660 RESID 33 (G): CA 44.565 44.565 43.736 0.829 RESID 33 (G): H 9.075 9.075 8.589 0.486 RESID 34 (I): N 124.988 124.988 119.156 5.832 RESID 34 (I): HA 4.863 4.863 4.577 0.286 RESID 34 (I): CA 61.053 61.053 60.614 0.439 RESID 34 (I): CB 41.339 41.339 42.077 -0.738 RESID 34 (I): H 9.654 9.654 8.203 1.451 RESID 35 (N): N 129.566 129.566 124.663 4.903 RESID 35 (N): HA 5.102 5.102 4.889 0.213 RESID 35 (N): CA 52.166 52.166 52.392 -0.226 RESID 35 (N): CB 40.191 40.191 39.487 0.704 RESID 35 (N): H 9.013 9.013 9.039 -0.026 RESID 36 (A): N 125.469 125.469 125.379 0.090 RESID 36 (A): HA 5.066 5.066 5.363 -0.297 RESID 36 (A): CA 49.445 49.445 48.832 0.613 RESID 36 (A): CB 19.884 19.884 20.467 -0.583 RESID 36 (A): H 8.205 8.205 7.934 0.271 RESID 37 (P): HA 4.415 4.415 4.674 -0.259 RESID 37 (P): CA 62.961 62.961 62.320 0.641 RESID 37 (P): CB 32.374 32.374 33.536 -1.162 RESID 38 (K): N 121.088 121.088 120.196 0.892 RESID 38 (K): HA 3.794 3.794 4.146 -0.352 RESID 38 (K): CA 58.747 58.747 57.932 0.815 RESID 38 (K): CB 31.857 31.857 32.251 -0.394 RESID 38 (K): H 8.581 8.581 8.623 -0.042 RESID 39 (D): N 113.879 113.879 117.561 -3.682 RESID 39 (D): HA 4.364 4.364 4.556 -0.192 RESID 39 (D): CA 54.027 54.027 55.534 -1.507 RESID 39 (D): CB 39.749 39.749 41.122 -1.373 RESID 39 (D): H 8.164 8.164 8.070 0.094 RESID 40 (V): N 122.755 122.755 115.936 6.819 RESID 40 (V): HA 3.975 3.975 4.411 -0.436 RESID 40 (V): CA 61.937 61.937 60.018 1.919 RESID 40 (V): CB 31.941 31.941 34.420 -2.479 RESID 40 (V): H 8.053 8.053 7.461 0.592 RESID 41 (A): N 133.718 133.718 127.847 5.871 RESID 41 (A): HA 4.445 4.445 4.464 -0.019 RESID 41 (A): CA 52.269 52.269 52.712 -0.443 RESID 41 (A): CB 19.053 19.053 19.416 -0.364 RESID 41 (A): H 8.927 8.927 8.330 0.597 RESID 42 (V): N 125.374 125.374 123.008 2.366 RESID 42 (V): HA 4.384 4.384 4.332 0.052 RESID 42 (V): CA 60.485 60.485 62.472 -1.987 RESID 42 (V): CB 33.636 33.636 33.227 0.409 RESID 42 (V): H 7.899 7.899 8.029 -0.130 RESID 43 (H): N 118.709 118.709 124.106 -5.397 RESID 43 (H): HA 5.505 5.505 4.963 0.542 RESID 43 (H): CA 53.758 53.758 55.197 -1.439 RESID 43 (H): CB 37.671 37.671 31.991 5.679 RESID 43 (H): H 8.580 8.580 8.247 0.333 RESID 44 (R): N 121.721 121.721 122.460 -0.739 RESID 44 (R): HA 3.923 3.923 4.319 -0.396 RESID 44 (R): CA 58.392 58.392 56.444 1.948 RESID 44 (R): H 8.396 8.396 8.712 -0.316 RESID 45 (E): N 126.002 126.002 125.402 0.600 RESID 45 (E): HA 4.384 4.384 4.100 0.284 RESID 45 (E): CA 59.792 59.792 59.800 -0.008 RESID 45 (E): CB 29.945 29.945 29.590 0.355 RESID 45 (E): H 7.892 7.892 9.033 -1.141 RESID 46 (E): N 118.201 118.201 118.322 -0.121 RESID 46 (E): HA 4.212 4.212 4.184 0.028 RESID 46 (E): CA 58.717 58.717 58.169 0.548 RESID 46 (E): CB 27.031 27.031 29.227 -2.196 RESID 46 (E): H 10.804 10.804 8.741 2.063 RESID 47 (I): N 122.295 122.295 117.720 4.575 RESID 47 (I): HA 3.526 3.526 4.096 -0.570 RESID 47 (I): CA 60.756 60.756 62.132 -1.376 RESID 47 (I): CB 34.770 34.770 40.409 -5.639 RESID 47 (I): H 7.177 7.177 7.471 -0.294 RESID 48 (Y): N 122.359 122.359 122.260 0.099 RESID 48 (Y): HA 3.542 3.542 3.882 -0.340 RESID 48 (Y): CA 62.507 62.507 62.884 -0.377 RESID 48 (Y): CB 39.069 39.069 38.789 0.280 RESID 48 (Y): H 7.949 7.949 8.732 -0.783 RESID 49 (Q): N 115.099 115.099 115.630 -0.531 RESID 49 (Q): HA 3.821 3.821 4.070 -0.249 RESID 49 (Q): CA 58.633 58.633 57.790 0.843 RESID 49 (Q): CB 28.038 28.038 28.801 -0.763 RESID 49 (Q): H 8.597 8.597 7.866 0.731 RESID 50 (R): N 120.635 120.635 117.589 3.046 RESID 50 (R): HA 3.938 3.938 4.236 -0.298 RESID 50 (R): CA 59.616 59.616 57.833 1.784 RESID 50 (R): CB 30.462 30.462 30.682 -0.220 RESID 50 (R): H 7.134 7.134 7.527 -0.393 RESID 51 (I): N 120.637 120.637 120.528 0.109 RESID 51 (I): HA 3.521 3.521 3.689 -0.168 RESID 51 (I): CA 65.010 65.010 64.317 0.693 RESID 51 (I): CB 37.878 37.878 38.091 -0.213 RESID 51 (I): H 7.694 7.694 7.712 -0.018 RESID 52 (Q): N 118.700 118.700 116.570 2.130 RESID 52 (Q): HA 3.768 3.768 3.982 -0.214 RESID 52 (Q): CA 57.616 57.616 56.068 1.548 RESID 52 (Q): CB 28.095 28.095 27.402 0.693 RESID 52 (Q): H 7.910 7.910 7.658 0.252 RESID 53 (A): N 120.010 120.010 120.712 -0.702 RESID 53 (A): HA 4.185 4.185 4.182 0.003 RESID 53 (A): CA 53.071 53.071 52.815 0.256 RESID 53 (A): CB 18.546 18.546 19.322 -0.776 RESID 53 (A): H 7.554 7.554 7.062 0.492 RESID 54 (G): N 105.898 105.898 104.552 1.346 RESID 54 (G): CA 45.605 45.605 44.845 0.760 RESID 54 (G): H 7.692 7.692 7.768 -0.076 RESID 55 (L): N 120.793 120.793 117.674 3.119 RESID 55 (L): HA 4.352 4.352 5.113 -0.761 RESID 55 (L): CA 54.964 54.964 53.480 1.484 RESID 55 (L): CB 42.006 42.006 42.713 -0.707 RESID 55 (L): H 7.669 7.669 7.755 -0.086 RESID 56 (T): N 114.129 114.129 110.262 3.867 RESID 56 (T): HA 4.278 4.278 4.428 -0.150 RESID 56 (T): CA 61.492 61.492 60.428 1.064 RESID 56 (T): CB 69.957 69.957 71.205 -1.248 RESID 56 (T): H 7.928 7.928 7.947 -0.019 RESID 57 (A): N 127.280 127.280 124.023 3.257 RESID 57 (A): HA 4.178 4.178 4.344 -0.166 RESID 57 (A): CA 50.568 50.568 51.601 -1.033 RESID 57 (A): CB 17.738 17.738 18.514 -0.776 RESID 57 (A): H 8.110 8.110 8.183 -0.073 RESID 58 (P): HA 4.279 4.279 4.169 0.110 RESID 58 (P): CA 63.266 63.266 63.665 -0.399 RESID 58 (P): CB 31.983 31.983 31.916 0.067 N HA C CA CB H RESID 3 (I): 7.428 0.662 ----- -1.023 -2.055 2.426 RESID 4 (L): -5.097 -0.217 ----- -1.333 2.739 0.177 RESID 5 (T): 2.562 0.851 ----- 0.248 -0.374 0.814 RESID 6 (R): 3.419 0.157 ----- 0.803 4.919 1.152 RESID 7 (K): 3.162 0.381 ----- -0.659 -0.439 0.268 RESID 8 (V): -0.147 -0.580 ----- 2.685 0.636 -0.645 RESID 9 (G): 0.631 ----- ----- -0.305 ----- 0.435 RESID 10 (E): -1.674 0.213 ----- 0.317 1.254 0.398 RESID 11 (S): -0.199 0.683 ----- 0.824 0.738 0.380 RESID 12 (I): 4.773 -0.177 ----- 0.716 0.336 0.357 RESID 13 (N): 4.731 -0.131 ----- 1.501 -0.274 0.936 RESID 14 (I): 1.644 0.038 ----- -0.192 -3.218 -0.250 RESID 15 (G): 3.013 ----- ----- -0.642 ----- 0.560 RESID 16 (D): -0.859 0.243 ----- 0.879 0.661 0.512 RESID 17 (D): -3.663 -0.043 ----- 0.018 -0.991 0.194 RESID 18 (I): -1.110 0.491 ----- -0.429 -2.248 -0.486 RESID 19 (T): 0.887 0.150 ----- -0.868 -0.378 0.758 RESID 20 (I): 1.209 0.053 ----- -0.305 -1.460 -0.203 RESID 21 (T): 4.695 -0.044 ----- 0.019 -0.219 0.610 RESID 22 (I): -0.536 -0.390 ----- 0.552 -4.532 -0.314 RESID 23 (L): -0.446 0.374 ----- -0.502 -0.139 0.627 RESID 24 (G): 0.739 ----- ----- 1.116 ----- -0.065 RESID 25 (V): 2.130 -0.006 ----- 2.111 0.914 0.149 RESID 26 (S): 1.529 0.072 ----- -1.827 -0.362 -0.297 RESID 27 (G): 5.650 ----- ----- 1.883 ----- 0.648 RESID 28 (Q): -0.151 0.120 ----- -1.533 0.634 0.042 RESID 29 (Q): -0.792 -0.002 ----- 0.817 -1.286 0.893 RESID 30 (V): 3.621 0.211 ----- -0.588 -0.882 0.680 RESID 31 (R): 2.606 -0.197 ----- 1.451 -0.029 -0.017 RESID 32 (I): 8.264 -0.435 ----- 0.922 -1.164 0.549 RESID 33 (G): 2.660 ----- ----- 0.829 ----- 0.486 RESID 34 (I): 5.832 0.286 ----- 0.439 -0.738 1.451 RESID 35 (N): 4.903 0.213 ----- -0.226 0.704 -0.026 RESID 36 (A): 0.090 -0.297 ----- 0.613 -0.583 0.271 RESID 37 (P): ----- -0.259 ----- 0.641 -1.162 ----- RESID 38 (K): 0.892 -0.352 ----- 0.815 -0.394 -0.042 RESID 39 (D): -3.682 -0.192 ----- -1.507 -1.373 0.094 RESID 40 (V): 6.819 -0.436 ----- 1.919 -2.479 0.592 RESID 41 (A): 5.871 -0.019 ----- -0.443 -0.364 0.597 RESID 42 (V): 2.366 0.052 ----- -1.987 0.409 -0.130 RESID 43 (H): -5.397 0.542 ----- -1.439 5.679 0.333 RESID 44 (R): -0.739 -0.396 ----- 1.948 ----- -0.316 RESID 45 (E): 0.600 0.284 ----- -0.008 0.355 -1.141 RESID 46 (E): -0.121 0.028 ----- 0.548 -2.196 2.063 RESID 47 (I): 4.575 -0.570 ----- -1.376 -5.639 -0.294 RESID 48 (Y): 0.099 -0.340 ----- -0.377 0.280 -0.783 RESID 49 (Q): -0.531 -0.249 ----- 0.843 -0.763 0.731 RESID 50 (R): 3.046 -0.298 ----- 1.784 -0.220 -0.393 RESID 51 (I): 0.109 -0.168 ----- 0.693 -0.213 -0.018 RESID 52 (Q): 2.130 -0.214 ----- 1.548 0.693 0.252 RESID 53 (A): -0.702 0.003 ----- 0.256 -0.776 0.492 RESID 54 (G): 1.346 ----- ----- 0.760 ----- -0.076 RESID 55 (L): 3.119 -0.761 ----- 1.484 -0.707 -0.086 RESID 56 (T): 3.867 -0.150 ----- 1.064 -1.248 -0.019 RESID 57 (A): 3.257 -0.166 ----- -1.033 -0.776 -0.073 RESID 58 (P): ----- 0.110 ----- -0.399 0.067 ----- DATA CS_STAT_INFO N RMS: 3.329 ppm Count: 55 Average Difference: -1.578 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 63 Average Difference: -0.024 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 57 Average Difference: -0.244 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 50 Average Difference: 0.376 +/- 1.815 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 55 Average Difference: -0.280 +/- 0.620 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 125.776 -1.412 RESID 2 (L): HA 4.547 4.547 4.692 -0.145 RESID 2 (L): CA 54.353 54.353 54.485 -0.132 RESID 2 (L): CB 42.514 42.514 42.673 -0.159 RESID 2 (L): H 8.494 8.494 8.362 0.132 RESID 3 (I): N 130.774 130.774 123.234 7.540 RESID 3 (I): HA 5.071 5.071 4.424 0.647 RESID 3 (I): CA 60.083 60.083 61.058 -0.975 RESID 3 (I): CB 37.710 37.710 39.800 -2.090 RESID 3 (I): H 10.676 10.676 8.332 2.344 RESID 4 (L): N 122.204 122.204 126.593 -4.389 RESID 4 (L): HA 4.535 4.535 4.733 -0.198 RESID 4 (L): CA 52.555 52.555 53.836 -1.281 RESID 4 (L): CB 47.177 47.177 44.764 2.413 RESID 4 (L): H 8.587 8.587 8.319 0.268 RESID 5 (T): N 119.940 119.940 116.497 3.443 RESID 5 (T): HA 5.476 5.476 4.682 0.794 RESID 5 (T): CA 61.923 61.923 61.575 0.348 RESID 5 (T): CB 68.963 68.963 69.497 -0.534 RESID 5 (T): H 9.161 9.161 8.273 0.888 RESID 6 (R): N 126.862 126.862 124.359 2.503 RESID 6 (R): HA 5.023 5.023 4.525 0.498 RESID 6 (R): CA 55.325 55.325 55.141 0.185 RESID 6 (R): CB 38.076 38.076 33.211 4.865 RESID 6 (R): H 9.619 9.619 8.399 1.220 RESID 7 (K): N 123.703 123.703 120.996 2.707 RESID 7 (K): HA 5.069 5.069 4.632 0.437 RESID 7 (K): CA 54.427 54.427 54.972 -0.545 RESID 7 (K): CB 34.217 34.217 35.425 -1.208 RESID 7 (K): H 9.450 9.450 8.436 1.014 RESID 8 (V): N 118.617 118.617 120.982 -2.365 RESID 8 (V): HA 3.315 3.315 3.716 -0.401 RESID 8 (V): CA 66.050 66.050 63.670 2.380 RESID 8 (V): CB 31.491 31.491 30.762 0.729 RESID 8 (V): H 7.741 7.741 8.488 -0.747 RESID 9 (G): N 116.069 116.069 115.407 0.662 RESID 9 (G): CA 44.524 44.524 44.810 -0.286 RESID 9 (G): H 9.269 9.269 8.845 0.424 RESID 10 (E): N 119.364 119.364 119.235 0.129 RESID 10 (E): HA 4.891 4.891 4.823 0.068 RESID 10 (E): CA 55.788 55.788 54.225 1.563 RESID 10 (E): CB 32.873 32.873 33.015 -0.142 RESID 10 (E): H 8.426 8.426 7.969 0.457 RESID 11 (S): N 112.510 112.510 113.483 -0.973 RESID 11 (S): HA 5.882 5.882 5.341 0.541 RESID 11 (S): CA 57.997 57.997 57.158 0.839 RESID 11 (S): CB 66.884 66.884 66.326 0.558 RESID 11 (S): H 8.672 8.672 8.370 0.302 RESID 12 (I): N 124.592 124.592 120.110 4.482 RESID 12 (I): HA 4.365 4.365 4.560 -0.195 RESID 12 (I): CA 59.814 59.814 59.028 0.786 RESID 12 (I): CB 42.616 42.616 42.335 0.281 RESID 12 (I): H 9.265 9.265 8.869 0.396 RESID 13 (N): N 126.127 126.127 121.460 4.667 RESID 13 (N): HA 4.947 4.947 5.262 -0.315 RESID 13 (N): CA 53.571 53.571 52.149 1.422 RESID 13 (N): CB 41.491 41.491 41.570 -0.079 RESID 13 (N): H 9.318 9.318 8.383 0.935 RESID 14 (I): N 123.984 123.984 122.740 1.244 RESID 14 (I): HA 4.475 4.475 4.460 0.015 RESID 14 (I): CA 60.582 60.582 60.728 -0.146 RESID 14 (I): CB 38.573 38.573 41.801 -3.228 RESID 14 (I): H 8.392 8.392 8.682 -0.290 RESID 15 (G): N 115.533 115.533 112.803 2.730 RESID 15 (G): CA 45.893 45.893 46.288 -0.395 RESID 15 (G): H 9.148 9.148 8.585 0.563 RESID 16 (D): N 121.039 121.039 120.604 0.435 RESID 16 (D): HA 4.969 4.969 4.661 0.308 RESID 16 (D): CA 55.256 55.256 54.141 1.115 RESID 16 (D): CB 42.342 42.342 41.658 0.684 RESID 16 (D): H 8.809 8.809 8.356 0.453 RESID 17 (D): N 115.538 115.538 120.073 -4.535 RESID 17 (D): HA 4.749 4.749 4.876 -0.127 RESID 17 (D): CA 54.134 54.134 54.134 0.000 RESID 17 (D): CB 42.578 42.578 43.718 -1.140 RESID 17 (D): H 8.140 8.140 7.998 0.142 RESID 18 (I): N 118.702 118.702 120.018 -1.316 RESID 18 (I): HA 5.239 5.239 4.748 0.491 RESID 18 (I): CA 60.037 60.037 60.548 -0.511 RESID 18 (I): CB 39.755 39.755 41.546 -1.791 RESID 18 (I): H 7.183 7.183 7.722 -0.539 RESID 19 (T): N 122.806 122.806 122.726 0.080 RESID 19 (T): HA 5.110 5.110 5.041 0.069 RESID 19 (T): CA 60.845 60.845 61.418 -0.573 RESID 19 (T): CB 71.703 71.703 72.073 -0.370 RESID 19 (T): H 8.993 8.993 8.243 0.750 RESID 20 (I): N 123.302 123.302 122.223 1.079 RESID 20 (I): HA 4.891 4.891 4.920 -0.029 RESID 20 (I): CA 58.946 58.946 58.961 -0.015 RESID 20 (I): CB 40.382 40.382 41.659 -1.277 RESID 20 (I): H 8.918 8.918 9.086 -0.168 RESID 21 (T): N 123.751 123.751 119.089 4.662 RESID 21 (T): HA 4.837 4.837 5.039 -0.202 RESID 21 (T): CA 61.523 61.523 61.398 0.125 RESID 21 (T): CB 71.939 71.939 72.462 -0.523 RESID 21 (T): H 9.398 9.398 8.997 0.401 RESID 22 (I): N 125.736 125.736 126.323 -0.587 RESID 22 (I): HA 4.119 4.119 4.515 -0.396 RESID 22 (I): CA 59.111 59.111 58.659 0.452 RESID 22 (I): CB 33.929 33.929 38.625 -4.696 RESID 22 (I): H 8.053 8.053 8.381 -0.328 RESID 23 (L): N 129.499 129.499 129.250 0.249 RESID 23 (L): HA 4.529 4.529 4.419 0.110 RESID 23 (L): CA 55.574 55.574 55.953 -0.379 RESID 23 (L): CB 41.923 41.923 42.076 -0.153 RESID 23 (L): H 8.890 8.890 8.448 0.442 RESID 24 (G): N 104.858 104.858 103.820 1.038 RESID 24 (G): CA 46.001 46.001 45.060 0.941 RESID 24 (G): H 7.565 7.565 7.707 -0.142 RESID 25 (V): N 120.794 120.794 115.362 5.432 RESID 25 (V): HA 4.670 4.670 4.651 0.019 RESID 25 (V): CA 61.459 61.459 59.023 2.436 RESID 25 (V): CB 35.692 35.692 35.072 0.620 RESID 25 (V): H 8.477 8.477 8.315 0.162 RESID 26 (S): N 122.022 122.022 116.970 5.052 RESID 26 (S): HA 4.691 4.691 4.590 0.101 RESID 26 (S): CA 56.322 56.322 57.995 -1.673 RESID 26 (S): CB 63.731 63.731 63.626 0.105 RESID 26 (S): H 8.619 8.619 8.823 -0.204 RESID 27 (G): N 118.775 118.775 112.663 6.112 RESID 27 (G): CA 47.626 47.626 45.807 1.819 RESID 27 (G): H 8.969 8.969 8.312 0.657 RESID 28 (Q): N 124.390 124.390 124.613 -0.223 RESID 28 (Q): HA 4.324 4.324 4.195 0.129 RESID 28 (Q): CA 54.980 54.980 56.622 -1.642 RESID 28 (Q): CB 29.553 29.553 29.041 0.512 RESID 28 (Q): H 8.761 8.761 8.723 0.038 RESID 29 (Q): N 116.885 116.885 117.686 -0.801 RESID 29 (Q): HA 4.651 4.651 4.659 -0.008 RESID 29 (Q): CA 55.364 55.364 54.618 0.746 RESID 29 (Q): CB 31.289 31.289 32.397 -1.108 RESID 29 (Q): H 8.307 8.307 7.442 0.865 RESID 30 (V): N 123.399 123.399 118.937 4.462 RESID 30 (V): HA 4.602 4.602 4.237 0.365 RESID 30 (V): CA 60.710 60.710 61.600 -0.890 RESID 30 (V): CB 34.560 34.560 35.363 -0.803 RESID 30 (V): H 9.103 9.103 8.356 0.747 RESID 31 (R): N 128.722 128.722 125.993 2.729 RESID 31 (R): HA 4.659 4.659 4.851 -0.192 RESID 31 (R): CA 55.755 55.755 54.414 1.341 RESID 31 (R): CB 31.871 31.871 31.634 0.237 RESID 31 (R): H 8.750 8.750 8.648 0.102 RESID 32 (I): N 127.760 127.760 119.625 8.135 RESID 32 (I): HA 4.652 4.652 5.089 -0.437 RESID 32 (I): CA 59.738 59.738 58.835 0.903 RESID 32 (I): CB 41.082 41.082 42.190 -1.108 RESID 32 (I): H 9.069 9.069 8.520 0.549 RESID 33 (G): N 112.098 112.098 109.314 2.784 RESID 33 (G): CA 44.565 44.565 43.939 0.626 RESID 33 (G): H 9.075 9.075 8.766 0.309 RESID 34 (I): N 124.988 124.988 119.271 5.717 RESID 34 (I): HA 4.863 4.863 4.600 0.263 RESID 34 (I): CA 61.053 61.053 60.474 0.579 RESID 34 (I): CB 41.339 41.339 42.200 -0.861 RESID 34 (I): H 9.654 9.654 8.252 1.402 RESID 35 (N): N 129.566 129.566 123.835 5.731 RESID 35 (N): HA 5.102 5.102 4.968 0.134 RESID 35 (N): CA 52.166 52.166 52.694 -0.528 RESID 35 (N): CB 40.191 40.191 39.357 0.834 RESID 35 (N): H 9.013 9.013 9.017 -0.004 RESID 36 (A): N 125.469 125.469 124.502 0.967 RESID 36 (A): HA 5.066 5.066 5.268 -0.202 RESID 36 (A): CA 49.445 49.445 48.620 0.825 RESID 36 (A): CB 19.884 19.884 20.297 -0.413 RESID 36 (A): H 8.205 8.205 7.756 0.449 RESID 37 (P): HA 4.415 4.415 4.665 -0.250 RESID 37 (P): CA 62.961 62.961 62.399 0.562 RESID 37 (P): CB 32.374 32.374 32.295 0.079 RESID 38 (K): N 121.088 121.088 120.648 0.440 RESID 38 (K): HA 3.794 3.794 4.110 -0.316 RESID 38 (K): CA 58.747 58.747 58.108 0.638 RESID 38 (K): CB 31.857 31.857 32.240 -0.383 RESID 38 (K): H 8.581 8.581 8.642 -0.061 RESID 39 (D): N 113.879 113.879 117.394 -3.515 RESID 39 (D): HA 4.364 4.364 4.603 -0.239 RESID 39 (D): CA 54.027 54.027 55.241 -1.214 RESID 39 (D): CB 39.749 39.749 41.218 -1.469 RESID 39 (D): H 8.164 8.164 8.006 0.158 RESID 40 (V): N 122.755 122.755 116.821 5.934 RESID 40 (V): HA 3.975 3.975 4.407 -0.432 RESID 40 (V): CA 61.937 61.937 60.085 1.852 RESID 40 (V): CB 31.941 31.941 34.136 -2.195 RESID 40 (V): H 8.053 8.053 7.510 0.543 RESID 41 (A): N 133.718 133.718 127.346 6.372 RESID 41 (A): HA 4.445 4.445 4.393 0.052 RESID 41 (A): CA 52.269 52.269 52.523 -0.254 RESID 41 (A): CB 19.053 19.053 19.304 -0.251 RESID 41 (A): H 8.927 8.927 8.230 0.697 RESID 42 (V): N 125.374 125.374 124.460 0.914 RESID 42 (V): HA 4.384 4.384 4.449 -0.065 RESID 42 (V): CA 60.485 60.485 63.300 -2.815 RESID 42 (V): CB 33.636 33.636 33.726 -0.090 RESID 42 (V): H 7.899 7.899 8.717 -0.818 RESID 43 (H): N 118.709 118.709 125.677 -6.968 RESID 43 (H): HA 5.505 5.505 5.081 0.424 RESID 43 (H): CA 53.758 53.758 55.280 -1.522 RESID 43 (H): CB 37.671 37.671 32.541 5.130 RESID 43 (H): H 8.580 8.580 8.214 0.366 RESID 44 (R): N 121.721 121.721 121.555 0.166 RESID 44 (R): HA 3.923 3.923 4.594 -0.671 RESID 44 (R): CA 58.392 58.392 55.891 2.501 RESID 44 (R): H 8.396 8.396 8.670 -0.274 RESID 45 (E): N 126.002 126.002 122.911 3.091 RESID 45 (E): HA 4.384 4.384 4.116 0.268 RESID 45 (E): CA 59.792 59.792 59.119 0.673 RESID 45 (E): CB 29.945 29.945 28.801 1.144 RESID 45 (E): H 7.892 7.892 8.881 -0.989 RESID 46 (E): N 118.201 118.201 118.495 -0.294 RESID 46 (E): HA 4.212 4.212 4.204 0.008 RESID 46 (E): CA 58.717 58.717 58.236 0.481 RESID 46 (E): CB 27.031 27.031 29.214 -2.183 RESID 46 (E): H 10.804 10.804 8.779 2.025 RESID 47 (I): N 122.295 122.295 117.243 5.052 RESID 47 (I): HA 3.526 3.526 4.139 -0.613 RESID 47 (I): CA 60.756 60.756 62.026 -1.270 RESID 47 (I): CB 34.770 34.770 40.003 -5.233 RESID 47 (I): H 7.177 7.177 7.777 -0.600 RESID 48 (Y): N 122.359 122.359 121.975 0.384 RESID 48 (Y): HA 3.542 3.542 3.897 -0.355 RESID 48 (Y): CA 62.507 62.507 62.859 -0.352 RESID 48 (Y): CB 39.069 39.069 38.832 0.237 RESID 48 (Y): H 7.949 7.949 8.769 -0.820 RESID 49 (Q): N 115.099 115.099 115.356 -0.257 RESID 49 (Q): HA 3.821 3.821 4.100 -0.279 RESID 49 (Q): CA 58.633 58.633 57.623 1.010 RESID 49 (Q): CB 28.038 28.038 28.820 -0.782 RESID 49 (Q): H 8.597 8.597 7.980 0.617 RESID 50 (R): N 120.635 120.635 117.598 3.037 RESID 50 (R): HA 3.938 3.938 4.264 -0.326 RESID 50 (R): CA 59.616 59.616 57.675 1.941 RESID 50 (R): CB 30.462 30.462 30.874 -0.412 RESID 50 (R): H 7.134 7.134 7.626 -0.492 RESID 51 (I): N 120.637 120.637 121.963 -1.326 RESID 51 (I): HA 3.521 3.521 3.702 -0.181 RESID 51 (I): CA 65.010 65.010 64.521 0.489 RESID 51 (I): CB 37.878 37.878 38.026 -0.148 RESID 51 (I): H 7.694 7.694 7.692 0.002 RESID 52 (Q): N 118.700 118.700 116.374 2.326 RESID 52 (Q): HA 3.768 3.768 3.986 -0.218 RESID 52 (Q): CA 57.616 57.616 55.997 1.619 RESID 52 (Q): CB 28.095 28.095 27.308 0.787 RESID 52 (Q): H 7.910 7.910 7.570 0.340 RESID 53 (A): N 120.010 120.010 120.916 -0.906 RESID 53 (A): HA 4.185 4.185 4.188 -0.003 RESID 53 (A): CA 53.071 53.071 52.826 0.245 RESID 53 (A): CB 18.546 18.546 19.399 -0.853 RESID 53 (A): H 7.554 7.554 7.069 0.485 RESID 54 (G): N 105.898 105.898 104.713 1.185 RESID 54 (G): CA 45.605 45.605 44.815 0.790 RESID 54 (G): H 7.692 7.692 7.782 -0.090 RESID 55 (L): N 120.793 120.793 118.205 2.588 RESID 55 (L): HA 4.352 4.352 5.103 -0.751 RESID 55 (L): CA 54.964 54.964 53.567 1.397 RESID 55 (L): CB 42.006 42.006 42.780 -0.774 RESID 55 (L): H 7.669 7.669 7.689 -0.020 RESID 56 (T): N 114.129 114.129 110.044 4.085 RESID 56 (T): HA 4.278 4.278 4.491 -0.213 RESID 56 (T): CA 61.492 61.492 60.345 1.147 RESID 56 (T): CB 69.957 69.957 70.862 -0.905 RESID 56 (T): H 7.928 7.928 7.791 0.137 RESID 57 (A): N 127.280 127.280 123.796 3.484 RESID 57 (A): HA 4.178 4.178 4.408 -0.230 RESID 57 (A): CA 50.568 50.568 51.622 -1.054 RESID 57 (A): CB 17.738 17.738 18.270 -0.532 RESID 57 (A): H 8.110 8.110 8.238 -0.128 RESID 58 (P): HA 4.279 4.279 4.656 -0.377 RESID 58 (P): CA 63.266 63.266 62.092 1.174 RESID 58 (P): CB 31.983 31.983 32.744 -0.761 N HA C CA CB H RESID 3 (I): 7.540 0.647 ----- -0.975 -2.090 2.344 RESID 4 (L): -4.389 -0.198 ----- -1.281 2.413 0.268 RESID 5 (T): 3.443 0.794 ----- 0.348 -0.534 0.888 RESID 6 (R): 2.503 0.498 ----- 0.185 4.865 1.220 RESID 7 (K): 2.707 0.437 ----- -0.545 -1.208 1.014 RESID 8 (V): -2.365 -0.401 ----- 2.380 0.729 -0.747 RESID 9 (G): 0.662 ----- ----- -0.286 ----- 0.424 RESID 10 (E): 0.129 0.068 ----- 1.563 -0.142 0.457 RESID 11 (S): -0.973 0.541 ----- 0.839 0.558 0.302 RESID 12 (I): 4.482 -0.195 ----- 0.786 0.281 0.396 RESID 13 (N): 4.667 -0.315 ----- 1.422 -0.079 0.935 RESID 14 (I): 1.244 0.015 ----- -0.146 -3.228 -0.290 RESID 15 (G): 2.730 ----- ----- -0.395 ----- 0.563 RESID 16 (D): 0.435 0.308 ----- 1.115 0.684 0.453 RESID 17 (D): -4.535 -0.127 ----- 0.000 -1.140 0.142 RESID 18 (I): -1.316 0.491 ----- -0.511 -1.791 -0.539 RESID 19 (T): 0.080 0.069 ----- -0.573 -0.370 0.750 RESID 20 (I): 1.079 -0.029 ----- -0.015 -1.277 -0.168 RESID 21 (T): 4.662 -0.202 ----- 0.125 -0.523 0.401 RESID 22 (I): -0.587 -0.396 ----- 0.452 -4.696 -0.328 RESID 23 (L): 0.249 0.110 ----- -0.379 -0.153 0.442 RESID 24 (G): 1.038 ----- ----- 0.941 ----- -0.142 RESID 25 (V): 5.432 0.019 ----- 2.436 0.620 0.162 RESID 26 (S): 5.052 0.101 ----- -1.673 0.105 -0.204 RESID 27 (G): 6.112 ----- ----- 1.819 ----- 0.657 RESID 28 (Q): -0.223 0.129 ----- -1.642 0.512 0.038 RESID 29 (Q): -0.801 -0.008 ----- 0.746 -1.108 0.865 RESID 30 (V): 4.462 0.365 ----- -0.890 -0.803 0.747 RESID 31 (R): 2.729 -0.192 ----- 1.341 0.237 0.102 RESID 32 (I): 8.135 -0.437 ----- 0.903 -1.108 0.549 RESID 33 (G): 2.784 ----- ----- 0.626 ----- 0.309 RESID 34 (I): 5.717 0.263 ----- 0.579 -0.861 1.402 RESID 35 (N): 5.731 0.134 ----- -0.528 0.834 -0.004 RESID 36 (A): 0.967 -0.202 ----- 0.825 -0.413 0.449 RESID 37 (P): ----- -0.250 ----- 0.562 0.079 ----- RESID 38 (K): 0.440 -0.316 ----- 0.638 -0.383 -0.061 RESID 39 (D): -3.515 -0.239 ----- -1.214 -1.469 0.158 RESID 40 (V): 5.934 -0.432 ----- 1.852 -2.195 0.543 RESID 41 (A): 6.372 0.052 ----- -0.254 -0.251 0.697 RESID 42 (V): 0.914 -0.065 ----- -2.815 -0.090 -0.818 RESID 43 (H): -6.968 0.424 ----- -1.522 5.130 0.366 RESID 44 (R): 0.166 -0.671 ----- 2.501 ----- -0.274 RESID 45 (E): 3.091 0.268 ----- 0.673 1.144 -0.989 RESID 46 (E): -0.294 0.008 ----- 0.481 -2.183 2.025 RESID 47 (I): 5.052 -0.613 ----- -1.270 -5.233 -0.600 RESID 48 (Y): 0.384 -0.355 ----- -0.352 0.237 -0.820 RESID 49 (Q): -0.257 -0.279 ----- 1.010 -0.782 0.617 RESID 50 (R): 3.037 -0.326 ----- 1.941 -0.412 -0.492 RESID 51 (I): -1.326 -0.181 ----- 0.489 -0.148 0.002 RESID 52 (Q): 2.326 -0.218 ----- 1.619 0.787 0.340 RESID 53 (A): -0.906 -0.003 ----- 0.245 -0.853 0.485 RESID 54 (G): 1.185 ----- ----- 0.790 ----- -0.090 RESID 55 (L): 2.588 -0.751 ----- 1.397 -0.774 -0.020 RESID 56 (T): 4.085 -0.213 ----- 1.147 -0.905 0.137 RESID 57 (A): 3.484 -0.230 ----- -1.054 -0.532 -0.128 RESID 58 (P): ----- -0.377 ----- 1.174 -0.761 ----- DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 55 Average Difference: -1.708 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 63 Average Difference: 0.003 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 57 Average Difference: -0.307 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 50 Average Difference: 0.389 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 55 Average Difference: -0.274 +/- 0.639 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.364 124.364 126.340 -1.976 RESID 2 (L): HA 4.547 4.547 4.602 -0.055 RESID 2 (L): CA 54.353 54.353 54.704 -0.351 RESID 2 (L): CB 42.514 42.514 42.530 -0.016 RESID 2 (L): H 8.494 8.494 8.365 0.129 RESID 3 (I): N 130.774 130.774 123.674 7.100 RESID 3 (I): HA 5.071 5.071 4.447 0.624 RESID 3 (I): CA 60.083 60.083 60.660 -0.577 RESID 3 (I): CB 37.710 37.710 39.809 -2.099 RESID 3 (I): H 10.676 10.676 8.334 2.342 RESID 4 (L): N 122.204 122.204 125.346 -3.142 RESID 4 (L): HA 4.535 4.535 4.714 -0.179 RESID 4 (L): CA 52.555 52.555 53.816 -1.261 RESID 4 (L): CB 47.177 47.177 44.773 2.404 RESID 4 (L): H 8.587 8.587 8.375 0.212 RESID 5 (T): N 119.940 119.940 116.484 3.456 RESID 5 (T): HA 5.476 5.476 4.683 0.793 RESID 5 (T): CA 61.923 61.923 61.618 0.305 RESID 5 (T): CB 68.963 68.963 69.461 -0.498 RESID 5 (T): H 9.161 9.161 8.265 0.896 RESID 6 (R): N 126.862 126.862 124.607 2.255 RESID 6 (R): HA 5.023 5.023 4.595 0.428 RESID 6 (R): CA 55.325 55.325 55.039 0.286 RESID 6 (R): CB 38.076 38.076 33.309 4.767 RESID 6 (R): H 9.619 9.619 8.414 1.205 RESID 7 (K): N 123.703 123.703 120.966 2.737 RESID 7 (K): HA 5.069 5.069 4.614 0.455 RESID 7 (K): CA 54.427 54.427 54.996 -0.569 RESID 7 (K): CB 34.217 34.217 35.535 -1.318 RESID 7 (K): H 9.450 9.450 8.426 1.024 RESID 8 (V): N 118.617 118.617 121.023 -2.406 RESID 8 (V): HA 3.315 3.315 3.741 -0.426 RESID 8 (V): CA 66.050 66.050 63.661 2.389 RESID 8 (V): CB 31.491 31.491 30.817 0.674 RESID 8 (V): H 7.741 7.741 8.482 -0.741 RESID 9 (G): N 116.069 116.069 115.407 0.662 RESID 9 (G): CA 44.524 44.524 44.799 -0.275 RESID 9 (G): H 9.269 9.269 8.811 0.458 RESID 10 (E): N 119.364 119.364 119.212 0.152 RESID 10 (E): HA 4.891 4.891 4.823 0.068 RESID 10 (E): CA 55.788 55.788 54.198 1.590 RESID 10 (E): CB 32.873 32.873 33.025 -0.152 RESID 10 (E): H 8.426 8.426 7.973 0.453 RESID 11 (S): N 112.510 112.510 113.482 -0.972 RESID 11 (S): HA 5.882 5.882 5.447 0.435 RESID 11 (S): CA 57.997 57.997 57.203 0.794 RESID 11 (S): CB 66.884 66.884 66.362 0.522 RESID 11 (S): H 8.672 8.672 8.400 0.272 RESID 12 (I): N 124.592 124.592 120.260 4.332 RESID 12 (I): HA 4.365 4.365 4.548 -0.183 RESID 12 (I): CA 59.814 59.814 59.292 0.522 RESID 12 (I): CB 42.616 42.616 42.282 0.334 RESID 12 (I): H 9.265 9.265 8.947 0.318 RESID 13 (N): N 126.127 126.127 120.449 5.678 RESID 13 (N): HA 4.947 4.947 5.260 -0.313 RESID 13 (N): CA 53.571 53.571 52.587 0.984 RESID 13 (N): CB 41.491 41.491 41.952 -0.461 RESID 13 (N): H 9.318 9.318 8.489 0.829 RESID 14 (I): N 123.984 123.984 121.056 2.928 RESID 14 (I): HA 4.475 4.475 4.473 0.002 RESID 14 (I): CA 60.582 60.582 60.633 -0.051 RESID 14 (I): CB 38.573 38.573 41.708 -3.135 RESID 14 (I): H 8.392 8.392 8.644 -0.252 RESID 15 (G): N 115.533 115.533 112.488 3.045 RESID 15 (G): CA 45.893 45.893 46.453 -0.560 RESID 15 (G): H 9.148 9.148 8.590 0.558 RESID 16 (D): N 121.039 121.039 121.732 -0.693 RESID 16 (D): HA 4.969 4.969 4.733 0.236 RESID 16 (D): CA 55.256 55.256 54.386 0.870 RESID 16 (D): CB 42.342 42.342 41.428 0.914 RESID 16 (D): H 8.809 8.809 8.274 0.535 RESID 17 (D): N 115.538 115.538 119.306 -3.768 RESID 17 (D): HA 4.749 4.749 4.801 -0.052 RESID 17 (D): CA 54.134 54.134 54.087 0.047 RESID 17 (D): CB 42.578 42.578 43.462 -0.884 RESID 17 (D): H 8.140 8.140 8.013 0.127 RESID 18 (I): N 118.702 118.702 119.723 -1.021 RESID 18 (I): HA 5.239 5.239 4.792 0.447 RESID 18 (I): CA 60.037 60.037 60.418 -0.381 RESID 18 (I): CB 39.755 39.755 42.022 -2.267 RESID 18 (I): H 7.183 7.183 7.639 -0.456 RESID 19 (T): N 122.806 122.806 122.117 0.689 RESID 19 (T): HA 5.110 5.110 5.035 0.075 RESID 19 (T): CA 60.845 60.845 61.648 -0.803 RESID 19 (T): CB 71.703 71.703 72.109 -0.406 RESID 19 (T): H 8.993 8.993 8.264 0.729 RESID 20 (I): N 123.302 123.302 122.777 0.525 RESID 20 (I): HA 4.891 4.891 4.914 -0.023 RESID 20 (I): CA 58.946 58.946 59.174 -0.228 RESID 20 (I): CB 40.382 40.382 41.799 -1.417 RESID 20 (I): H 8.918 8.918 9.116 -0.198 RESID 21 (T): N 123.751 123.751 119.053 4.698 RESID 21 (T): HA 4.837 4.837 5.028 -0.191 RESID 21 (T): CA 61.523 61.523 61.498 0.025 RESID 21 (T): CB 71.939 71.939 72.593 -0.654 RESID 21 (T): H 9.398 9.398 8.918 0.480 RESID 22 (I): N 125.736 125.736 126.353 -0.617 RESID 22 (I): HA 4.119 4.119 4.520 -0.401 RESID 22 (I): CA 59.111 59.111 58.618 0.493 RESID 22 (I): CB 33.929 33.929 38.350 -4.421 RESID 22 (I): H 8.053 8.053 8.360 -0.307 RESID 23 (L): N 129.499 129.499 128.997 0.502 RESID 23 (L): HA 4.529 4.529 4.373 0.156 RESID 23 (L): CA 55.574 55.574 55.947 -0.373 RESID 23 (L): CB 41.923 41.923 41.944 -0.021 RESID 23 (L): H 8.890 8.890 8.424 0.466 RESID 24 (G): N 104.858 104.858 103.328 1.530 RESID 24 (G): CA 46.001 46.001 45.169 0.832 RESID 24 (G): H 7.565 7.565 7.718 -0.153 RESID 25 (V): N 120.794 120.794 119.167 1.627 RESID 25 (V): HA 4.670 4.670 4.492 0.178 RESID 25 (V): CA 61.459 61.459 59.605 1.853 RESID 25 (V): CB 35.692 35.692 34.985 0.707 RESID 25 (V): H 8.477 8.477 8.281 0.196 RESID 26 (S): N 122.022 122.022 121.495 0.527 RESID 26 (S): HA 4.691 4.691 4.658 0.033 RESID 26 (S): CA 56.322 56.322 57.858 -1.536 RESID 26 (S): CB 63.731 63.731 63.829 -0.098 RESID 26 (S): H 8.619 8.619 8.729 -0.110 RESID 27 (G): N 118.775 118.775 112.177 6.598 RESID 27 (G): CA 47.626 47.626 45.701 1.925 RESID 27 (G): H 8.969 8.969 8.160 0.809 RESID 28 (Q): N 124.390 124.390 124.558 -0.168 RESID 28 (Q): HA 4.324 4.324 4.234 0.090 RESID 28 (Q): CA 54.980 54.980 56.604 -1.624 RESID 28 (Q): CB 29.553 29.553 28.956 0.597 RESID 28 (Q): H 8.761 8.761 8.646 0.115 RESID 29 (Q): N 116.885 116.885 118.347 -1.462 RESID 29 (Q): HA 4.651 4.651 4.555 0.096 RESID 29 (Q): CA 55.364 55.364 55.206 0.158 RESID 29 (Q): CB 31.289 31.289 31.294 -0.005 RESID 29 (Q): H 8.307 8.307 7.495 0.812 RESID 30 (V): N 123.399 123.399 119.391 4.008 RESID 30 (V): HA 4.602 4.602 4.222 0.380 RESID 30 (V): CA 60.710 60.710 61.661 -0.951 RESID 30 (V): CB 34.560 34.560 35.049 -0.489 RESID 30 (V): H 9.103 9.103 8.352 0.751 RESID 31 (R): N 128.722 128.722 126.427 2.295 RESID 31 (R): HA 4.659 4.659 4.832 -0.173 RESID 31 (R): CA 55.755 55.755 54.456 1.299 RESID 31 (R): CB 31.871 31.871 31.226 0.645 RESID 31 (R): H 8.750 8.750 8.533 0.217 RESID 32 (I): N 127.760 127.760 119.514 8.246 RESID 32 (I): HA 4.652 4.652 5.142 -0.490 RESID 32 (I): CA 59.738 59.738 58.864 0.874 RESID 32 (I): CB 41.082 41.082 42.167 -1.085 RESID 32 (I): H 9.069 9.069 8.491 0.578 RESID 33 (G): N 112.098 112.098 108.767 3.331 RESID 33 (G): CA 44.565 44.565 44.132 0.433 RESID 33 (G): H 9.075 9.075 8.791 0.284 RESID 34 (I): N 124.988 124.988 119.100 5.888 RESID 34 (I): HA 4.863 4.863 4.884 -0.021 RESID 34 (I): CA 61.053 61.053 59.694 1.359 RESID 34 (I): CB 41.339 41.339 42.026 -0.687 RESID 34 (I): H 9.654 9.654 8.170 1.484 RESID 35 (N): N 129.566 129.566 125.343 4.223 RESID 35 (N): HA 5.102 5.102 4.953 0.149 RESID 35 (N): CA 52.166 52.166 52.462 -0.296 RESID 35 (N): CB 40.191 40.191 39.274 0.917 RESID 35 (N): H 9.013 9.013 8.871 0.141 RESID 36 (A): N 125.469 125.469 125.718 -0.249 RESID 36 (A): HA 5.066 5.066 5.284 -0.218 RESID 36 (A): CA 49.445 49.445 48.902 0.543 RESID 36 (A): CB 19.884 19.884 20.669 -0.785 RESID 36 (A): H 8.205 8.205 7.795 0.410 RESID 37 (P): HA 4.415 4.415 4.555 -0.140 RESID 37 (P): CA 62.961 62.961 62.267 0.694 RESID 37 (P): CB 32.374 32.374 33.149 -0.775 RESID 38 (K): N 121.088 121.088 120.375 0.713 RESID 38 (K): HA 3.794 3.794 4.141 -0.347 RESID 38 (K): CA 58.747 58.747 57.829 0.918 RESID 38 (K): CB 31.857 31.857 32.066 -0.210 RESID 38 (K): H 8.581 8.581 8.568 0.013 RESID 39 (D): N 113.879 113.879 117.393 -3.514 RESID 39 (D): HA 4.364 4.364 4.541 -0.177 RESID 39 (D): CA 54.027 54.027 55.607 -1.580 RESID 39 (D): CB 39.749 39.749 41.093 -1.344 RESID 39 (D): H 8.164 8.164 8.067 0.097 RESID 40 (V): N 122.755 122.755 115.639 7.116 RESID 40 (V): HA 3.975 3.975 4.418 -0.443 RESID 40 (V): CA 61.937 61.937 60.014 1.923 RESID 40 (V): CB 31.941 31.941 34.581 -2.640 RESID 40 (V): H 8.053 8.053 7.473 0.580 RESID 41 (A): N 133.718 133.718 128.069 5.649 RESID 41 (A): HA 4.445 4.445 4.481 -0.036 RESID 41 (A): CA 52.269 52.269 52.566 -0.297 RESID 41 (A): CB 19.053 19.053 19.445 -0.392 RESID 41 (A): H 8.927 8.927 8.312 0.615 RESID 42 (V): N 125.374 125.374 123.154 2.220 RESID 42 (V): HA 4.384 4.384 4.379 0.005 RESID 42 (V): CA 60.485 60.485 62.324 -1.839 RESID 42 (V): CB 33.636 33.636 33.288 0.348 RESID 42 (V): H 7.899 7.899 8.039 -0.140 RESID 43 (H): N 118.709 118.709 125.012 -6.303 RESID 43 (H): HA 5.505 5.505 5.052 0.453 RESID 43 (H): CA 53.758 53.758 55.014 -1.256 RESID 43 (H): CB 37.671 37.671 33.061 4.610 RESID 43 (H): H 8.580 8.580 8.593 -0.013 RESID 44 (R): N 121.721 121.721 120.791 0.930 RESID 44 (R): HA 3.923 3.923 4.651 -0.728 RESID 44 (R): CA 58.392 58.392 54.891 3.501 RESID 44 (R): H 8.396 8.396 8.724 -0.328 RESID 45 (E): N 126.002 126.002 122.594 3.408 RESID 45 (E): HA 4.384 4.384 4.019 0.365 RESID 45 (E): CA 59.792 59.792 59.786 0.006 RESID 45 (E): CB 29.945 29.945 29.321 0.624 RESID 45 (E): H 7.892 7.892 8.929 -1.037 RESID 46 (E): N 118.201 118.201 116.845 1.356 RESID 46 (E): HA 4.212 4.212 4.176 0.036 RESID 46 (E): CA 58.717 58.717 58.510 0.207 RESID 46 (E): CB 27.031 27.031 28.974 -1.943 RESID 46 (E): H 10.804 10.804 8.813 1.991 RESID 47 (I): N 122.295 122.295 116.969 5.326 RESID 47 (I): HA 3.526 3.526 4.162 -0.636 RESID 47 (I): CA 60.756 60.756 62.153 -1.397 RESID 47 (I): CB 34.770 34.770 40.191 -5.421 RESID 47 (I): H 7.177 7.177 7.989 -0.812 RESID 48 (Y): N 122.359 122.359 122.144 0.215 RESID 48 (Y): HA 3.542 3.542 3.885 -0.343 RESID 48 (Y): CA 62.507 62.507 62.525 -0.018 RESID 48 (Y): CB 39.069 39.069 38.872 0.197 RESID 48 (Y): H 7.949 7.949 8.790 -0.841 RESID 49 (Q): N 115.099 115.099 115.295 -0.196 RESID 49 (Q): HA 3.821 3.821 4.076 -0.255 RESID 49 (Q): CA 58.633 58.633 57.657 0.975 RESID 49 (Q): CB 28.038 28.038 28.820 -0.782 RESID 49 (Q): H 8.597 8.597 7.893 0.704 RESID 50 (R): N 120.635 120.635 117.441 3.194 RESID 50 (R): HA 3.938 3.938 4.238 -0.300 RESID 50 (R): CA 59.616 59.616 57.724 1.892 RESID 50 (R): CB 30.462 30.462 30.677 -0.215 RESID 50 (R): H 7.134 7.134 7.482 -0.348 RESID 51 (I): N 120.637 120.637 120.265 0.372 RESID 51 (I): HA 3.521 3.521 3.739 -0.218 RESID 51 (I): CA 65.010 65.010 64.189 0.821 RESID 51 (I): CB 37.878 37.878 38.158 -0.281 RESID 51 (I): H 7.694 7.694 7.581 0.113 RESID 52 (Q): N 118.700 118.700 116.782 1.918 RESID 52 (Q): HA 3.768 3.768 3.975 -0.207 RESID 52 (Q): CA 57.616 57.616 56.118 1.498 RESID 52 (Q): CB 28.095 28.095 27.420 0.675 RESID 52 (Q): H 7.910 7.910 7.591 0.319 RESID 53 (A): N 120.010 120.010 120.788 -0.778 RESID 53 (A): HA 4.185 4.185 4.178 0.007 RESID 53 (A): CA 53.071 53.071 52.813 0.258 RESID 53 (A): CB 18.546 18.546 19.295 -0.749 RESID 53 (A): H 7.554 7.554 7.147 0.406 RESID 54 (G): N 105.898 105.898 104.608 1.290 RESID 54 (G): CA 45.605 45.605 44.828 0.777 RESID 54 (G): H 7.692 7.692 7.797 -0.105 RESID 55 (L): N 120.793 120.793 117.654 3.139 RESID 55 (L): HA 4.352 4.352 5.113 -0.761 RESID 55 (L): CA 54.964 54.964 53.553 1.411 RESID 55 (L): CB 42.006 42.006 42.835 -0.829 RESID 55 (L): H 7.669 7.669 7.806 -0.137 RESID 56 (T): N 114.129 114.129 109.867 4.262 RESID 56 (T): HA 4.278 4.278 4.456 -0.178 RESID 56 (T): CA 61.492 61.492 60.216 1.276 RESID 56 (T): CB 69.957 69.957 70.768 -0.811 RESID 56 (T): H 7.928 7.928 7.872 0.056 RESID 57 (A): N 127.280 127.280 124.165 3.115 RESID 57 (A): HA 4.178 4.178 4.359 -0.181 RESID 57 (A): CA 50.568 50.568 51.739 -1.171 RESID 57 (A): CB 17.738 17.738 18.192 -0.454 RESID 57 (A): H 8.110 8.110 8.201 -0.091 RESID 58 (P): HA 4.279 4.279 4.565 -0.286 RESID 58 (P): CA 63.266 63.266 62.475 0.791 RESID 58 (P): CB 31.983 31.983 32.692 -0.709 N HA C CA CB H RESID 3 (I): 7.100 0.624 ----- -0.577 -2.099 2.342 RESID 4 (L): -3.142 -0.179 ----- -1.261 2.404 0.212 RESID 5 (T): 3.456 0.793 ----- 0.305 -0.498 0.896 RESID 6 (R): 2.255 0.428 ----- 0.286 4.767 1.205 RESID 7 (K): 2.737 0.455 ----- -0.569 -1.318 1.024 RESID 8 (V): -2.406 -0.426 ----- 2.389 0.674 -0.741 RESID 9 (G): 0.662 ----- ----- -0.275 ----- 0.458 RESID 10 (E): 0.152 0.068 ----- 1.590 -0.152 0.453 RESID 11 (S): -0.972 0.435 ----- 0.794 0.522 0.272 RESID 12 (I): 4.332 -0.183 ----- 0.522 0.334 0.318 RESID 13 (N): 5.678 -0.313 ----- 0.984 -0.461 0.829 RESID 14 (I): 2.928 0.002 ----- -0.051 -3.135 -0.252 RESID 15 (G): 3.045 ----- ----- -0.560 ----- 0.558 RESID 16 (D): -0.693 0.236 ----- 0.870 0.914 0.535 RESID 17 (D): -3.768 -0.052 ----- 0.047 -0.884 0.127 RESID 18 (I): -1.021 0.447 ----- -0.381 -2.267 -0.456 RESID 19 (T): 0.689 0.075 ----- -0.803 -0.406 0.729 RESID 20 (I): 0.525 -0.023 ----- -0.228 -1.417 -0.198 RESID 21 (T): 4.698 -0.191 ----- 0.025 -0.654 0.480 RESID 22 (I): -0.617 -0.401 ----- 0.493 -4.421 -0.307 RESID 23 (L): 0.502 0.156 ----- -0.373 -0.021 0.466 RESID 24 (G): 1.530 ----- ----- 0.832 ----- -0.153 RESID 25 (V): 1.627 0.178 ----- 1.853 0.707 0.196 RESID 26 (S): 0.527 0.033 ----- -1.536 -0.098 -0.110 RESID 27 (G): 6.598 ----- ----- 1.925 ----- 0.809 RESID 28 (Q): -0.168 0.090 ----- -1.624 0.597 0.115 RESID 29 (Q): -1.462 0.096 ----- 0.158 -0.005 0.812 RESID 30 (V): 4.008 0.380 ----- -0.951 -0.489 0.751 RESID 31 (R): 2.295 -0.173 ----- 1.299 0.645 0.217 RESID 32 (I): 8.246 -0.490 ----- 0.874 -1.085 0.578 RESID 33 (G): 3.331 ----- ----- 0.433 ----- 0.284 RESID 34 (I): 5.888 -0.021 ----- 1.359 -0.687 1.484 RESID 35 (N): 4.223 0.149 ----- -0.296 0.917 0.141 RESID 36 (A): -0.249 -0.218 ----- 0.543 -0.785 0.410 RESID 37 (P): ----- -0.140 ----- 0.694 -0.775 ----- RESID 38 (K): 0.713 -0.347 ----- 0.918 -0.210 0.013 RESID 39 (D): -3.514 -0.177 ----- -1.580 -1.344 0.097 RESID 40 (V): 7.116 -0.443 ----- 1.923 -2.640 0.580 RESID 41 (A): 5.649 -0.036 ----- -0.297 -0.392 0.615 RESID 42 (V): 2.220 0.005 ----- -1.839 0.348 -0.140 RESID 43 (H): -6.303 0.453 ----- -1.256 4.610 -0.013 RESID 44 (R): 0.930 -0.728 ----- 3.501 ----- -0.328 RESID 45 (E): 3.408 0.365 ----- 0.006 0.624 -1.037 RESID 46 (E): 1.356 0.036 ----- 0.207 -1.943 1.991 RESID 47 (I): 5.326 -0.636 ----- -1.397 -5.421 -0.812 RESID 48 (Y): 0.215 -0.343 ----- -0.018 0.197 -0.841 RESID 49 (Q): -0.196 -0.255 ----- 0.975 -0.782 0.704 RESID 50 (R): 3.194 -0.300 ----- 1.892 -0.215 -0.348 RESID 51 (I): 0.372 -0.218 ----- 0.821 -0.281 0.113 RESID 52 (Q): 1.918 -0.207 ----- 1.498 0.675 0.319 RESID 53 (A): -0.778 0.007 ----- 0.258 -0.749 0.406 RESID 54 (G): 1.290 ----- ----- 0.777 ----- -0.105 RESID 55 (L): 3.139 -0.761 ----- 1.411 -0.829 -0.137 RESID 56 (T): 4.262 -0.178 ----- 1.276 -0.811 0.056 RESID 57 (A): 3.115 -0.181 ----- -1.171 -0.454 -0.091 RESID 58 (P): ----- -0.286 ----- 0.791 -0.709 ----- DATA CS_STAT_INFO N RMS: 3.424 ppm Count: 55 Average Difference: -1.709 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 63 Average Difference: -0.005 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 57 Average Difference: -0.301 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 50 Average Difference: 0.390 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 55 Average Difference: -0.285 +/- 0.627 ppm