For BMRB entry 19549: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.118 -0.987 RESID 2 (L): HA 4.628 4.628 4.914 -0.286 RESID 2 (L): CA 54.587 54.587 54.109 0.478 RESID 2 (L): CB 42.584 42.584 44.514 -1.930 RESID 2 (L): H 8.398 8.398 8.266 0.132 RESID 3 (I): N 130.553 130.553 121.719 8.834 RESID 3 (I): HA 5.008 5.008 4.389 0.619 RESID 3 (I): CA 60.327 60.327 61.110 -0.783 RESID 3 (I): CB 38.133 38.133 39.295 -1.162 RESID 3 (I): H 10.460 10.460 8.256 2.204 RESID 4 (L): N 125.358 125.358 127.660 -2.302 RESID 4 (L): HA 4.963 4.963 4.778 0.185 RESID 4 (L): CA 52.865 52.865 53.922 -1.057 RESID 4 (L): CB 46.677 46.677 44.031 2.646 RESID 4 (L): H 8.905 8.905 8.406 0.499 RESID 5 (T): N 116.751 116.751 118.297 -1.546 RESID 5 (T): HA 5.488 5.488 4.592 0.896 RESID 5 (T): CA 60.717 60.717 61.953 -1.236 RESID 5 (T): CB 69.781 69.781 69.017 0.764 RESID 5 (T): H 9.479 9.479 8.325 1.154 RESID 6 (R): N 124.665 124.665 125.311 -0.646 RESID 6 (R): HA 4.989 4.989 4.716 0.273 RESID 6 (R): CA 55.266 55.266 54.569 0.697 RESID 6 (R): CB 38.593 38.593 32.239 6.354 RESID 6 (R): H 9.293 9.293 8.124 1.169 RESID 7 (K): N 123.257 123.257 119.027 4.230 RESID 7 (K): HA 5.102 5.102 4.511 0.591 RESID 7 (K): CA 54.238 54.238 55.074 -0.836 RESID 7 (K): CB 34.302 34.302 33.594 0.708 RESID 7 (K): H 9.412 9.412 8.232 1.180 RESID 8 (V): N 118.052 118.052 118.030 0.022 RESID 8 (V): HA 3.277 3.277 3.835 -0.558 RESID 8 (V): CA 65.940 65.940 63.429 2.511 RESID 8 (V): CB 31.648 31.648 31.101 0.547 RESID 8 (V): H 7.480 7.480 8.286 -0.806 RESID 9 (G): N 115.983 115.983 114.623 1.360 RESID 9 (G): CA 44.555 44.555 44.926 -0.371 RESID 9 (G): H 9.192 9.192 9.320 -0.128 RESID 10 (E): N 119.194 119.194 121.153 -1.959 RESID 10 (E): HA 4.886 4.886 4.513 0.373 RESID 10 (E): CA 55.870 55.870 55.862 0.008 RESID 10 (E): CB 33.038 33.038 30.617 2.421 RESID 10 (E): H 8.294 8.294 8.066 0.228 RESID 11 (S): N 112.576 112.576 114.262 -1.686 RESID 11 (S): HA 5.875 5.875 5.234 0.641 RESID 11 (S): CA 58.033 58.033 57.289 0.744 RESID 11 (S): CB 67.006 67.006 66.252 0.754 RESID 11 (S): H 8.651 8.651 8.484 0.167 RESID 12 (I): N 124.514 124.514 121.322 3.192 RESID 12 (I): HA 4.383 4.383 4.537 -0.154 RESID 12 (I): CA 60.041 60.041 59.666 0.375 RESID 12 (I): CB 42.818 42.818 42.988 -0.170 RESID 12 (I): H 9.266 9.266 8.797 0.469 RESID 13 (N): N 126.280 126.280 119.826 6.454 RESID 13 (N): HA 4.991 4.991 5.031 -0.040 RESID 13 (N): CA 53.546 53.546 52.636 0.910 RESID 13 (N): CB 41.558 41.558 42.056 -0.498 RESID 13 (N): H 9.360 9.360 8.462 0.898 RESID 14 (I): N 123.986 123.986 120.741 3.245 RESID 14 (I): HA 4.439 4.439 4.494 -0.055 RESID 14 (I): CA 60.646 60.646 60.550 0.096 RESID 14 (I): CB 38.509 38.509 41.716 -3.207 RESID 14 (I): H 8.425 8.425 8.347 0.078 RESID 15 (G): N 115.388 115.388 112.382 3.006 RESID 15 (G): CA 46.004 46.004 46.037 -0.033 RESID 15 (G): H 9.067 9.067 8.625 0.442 RESID 16 (D): N 120.794 120.794 122.660 -1.866 RESID 16 (D): HA 4.958 4.958 4.739 0.219 RESID 16 (D): CA 55.353 55.353 54.292 1.061 RESID 16 (D): CB 42.388 42.388 41.436 0.952 RESID 16 (D): H 8.760 8.760 8.381 0.379 RESID 17 (D): N 115.630 115.630 119.777 -4.147 RESID 17 (D): HA 4.748 4.748 4.846 -0.098 RESID 17 (D): CA 54.200 54.200 54.044 0.156 RESID 17 (D): CB 42.610 42.610 43.727 -1.117 RESID 17 (D): H 8.159 8.159 7.961 0.198 RESID 18 (I): N 118.662 118.662 120.182 -1.520 RESID 18 (I): HA 5.229 5.229 5.266 -0.037 RESID 18 (I): CA 60.093 60.093 60.178 -0.085 RESID 18 (I): CB 39.842 39.842 42.029 -2.187 RESID 18 (I): H 7.168 7.168 7.675 -0.507 RESID 19 (T): N 122.951 122.951 121.079 1.872 RESID 19 (T): HA 5.125 5.125 5.010 0.115 RESID 19 (T): CA 60.957 60.957 61.648 -0.691 RESID 19 (T): CB 71.814 71.814 72.471 -0.657 RESID 19 (T): H 8.929 8.929 8.739 0.190 RESID 20 (I): N 123.522 123.522 122.351 1.171 RESID 20 (I): HA 4.929 4.929 4.985 -0.056 RESID 20 (I): CA 58.829 58.829 59.310 -0.481 RESID 20 (I): CB 40.386 40.386 41.745 -1.359 RESID 20 (I): H 8.933 8.933 9.221 -0.288 RESID 21 (T): N 123.651 123.651 120.647 3.004 RESID 21 (T): HA 4.830 4.830 4.978 -0.148 RESID 21 (T): CA 61.581 61.581 61.769 -0.188 RESID 21 (T): CB 72.037 72.037 72.386 -0.349 RESID 21 (T): H 9.395 9.395 8.915 0.480 RESID 22 (I): N 125.699 125.699 126.125 -0.426 RESID 22 (I): HA 4.061 4.061 4.545 -0.484 RESID 22 (I): CA 59.160 59.160 58.441 0.719 RESID 22 (I): CB 33.845 33.845 38.540 -4.695 RESID 22 (I): H 8.108 8.108 8.258 -0.150 RESID 23 (L): N 129.578 129.578 129.442 0.136 RESID 23 (L): HA 4.594 4.594 4.376 0.218 RESID 23 (L): CA 56.030 56.030 55.997 0.033 RESID 23 (L): CB 42.217 42.217 41.888 0.329 RESID 23 (L): H 8.756 8.756 8.531 0.225 RESID 24 (G): N 104.272 104.272 103.993 0.279 RESID 24 (G): CA 45.970 45.970 44.840 1.130 RESID 24 (G): H 7.514 7.514 7.653 -0.139 RESID 25 (V): N 120.134 120.134 115.220 4.914 RESID 25 (V): HA 4.647 4.647 5.028 -0.381 RESID 25 (V): CA 61.531 61.531 58.914 2.617 RESID 25 (V): CB 35.904 35.904 35.639 0.265 RESID 25 (V): H 8.395 8.395 8.361 0.034 RESID 26 (S): N 121.285 121.285 117.519 3.766 RESID 26 (S): HA 4.603 4.603 4.615 -0.012 RESID 26 (S): CA 54.493 54.493 57.923 -3.430 RESID 26 (S): CB 63.660 63.660 64.056 -0.396 RESID 26 (S): H 8.572 8.572 8.762 -0.190 RESID 27 (G): N 118.284 118.284 115.611 2.673 RESID 27 (G): CA 47.497 47.497 46.741 0.756 RESID 27 (G): H 9.023 9.023 8.601 0.422 RESID 28 (Q): N 124.451 124.451 122.811 1.640 RESID 28 (Q): HA 4.279 4.279 4.526 -0.247 RESID 28 (Q): CA 55.059 55.059 55.475 -0.416 RESID 28 (Q): CB 29.318 29.318 29.921 -0.603 RESID 28 (Q): H 8.677 8.677 8.439 0.238 RESID 29 (Q): N 117.498 117.498 120.731 -3.233 RESID 29 (Q): HA 4.634 4.634 4.430 0.204 RESID 29 (Q): CA 55.294 55.294 55.746 -0.452 RESID 29 (Q): CB 31.664 31.664 29.811 1.853 RESID 29 (Q): H 8.008 8.008 7.843 0.165 RESID 30 (V): N 124.525 124.525 121.707 2.818 RESID 30 (V): HA 4.529 4.529 4.581 -0.052 RESID 30 (V): CA 60.568 60.568 61.330 -0.762 RESID 30 (V): CB 34.606 34.606 33.234 1.372 RESID 30 (V): H 9.147 9.147 8.396 0.751 RESID 31 (R): N 128.593 128.593 128.594 -0.001 RESID 31 (R): HA 4.637 4.637 4.592 0.045 RESID 31 (R): CA 55.501 55.501 55.543 -0.042 RESID 31 (R): CB 31.889 31.889 31.640 0.249 RESID 31 (R): H 8.690 8.690 8.721 -0.031 RESID 32 (I): N 127.666 127.666 122.877 4.789 RESID 32 (I): HA 4.613 4.613 4.889 -0.276 RESID 32 (I): CA 59.838 59.838 59.349 0.489 RESID 32 (I): CB 41.183 41.183 42.087 -0.904 RESID 32 (I): H 9.114 9.114 8.377 0.737 RESID 33 (G): N 112.830 112.830 110.832 1.998 RESID 33 (G): CA 44.730 44.730 43.876 0.854 RESID 33 (G): H 9.177 9.177 8.855 0.322 RESID 34 (I): N 125.226 125.226 120.027 5.199 RESID 34 (I): HA 4.803 4.803 4.857 -0.054 RESID 34 (I): CA 61.001 61.001 60.454 0.547 RESID 34 (I): CB 41.080 41.080 42.492 -1.412 RESID 34 (I): H 9.637 9.637 8.207 1.430 RESID 35 (N): N 129.590 129.590 123.941 5.649 RESID 35 (N): HA 5.094 5.094 4.965 0.129 RESID 35 (N): CA 52.185 52.185 52.664 -0.479 RESID 35 (N): CB 40.108 40.108 40.792 -0.684 RESID 35 (N): H 9.029 9.029 8.781 0.248 RESID 36 (A): N 125.688 125.688 128.007 -2.319 RESID 36 (A): HA 5.063 5.063 5.233 -0.170 RESID 36 (A): CA 49.365 49.365 49.565 -0.200 RESID 36 (A): CB 19.873 19.873 20.998 -1.125 RESID 36 (A): H 8.208 8.208 8.160 0.048 RESID 37 (P): HA 4.415 4.415 4.561 -0.146 RESID 37 (P): CA 62.916 62.916 62.201 0.715 RESID 37 (P): CB 32.477 32.477 32.498 -0.021 RESID 38 (K): N 121.103 121.103 120.559 0.544 RESID 38 (K): HA 3.825 3.825 4.153 -0.328 RESID 38 (K): CA 58.927 58.927 57.693 1.234 RESID 38 (K): CB 32.014 32.014 31.889 0.125 RESID 38 (K): H 8.550 8.550 8.546 0.004 RESID 39 (D): N 113.829 113.829 119.070 -5.241 RESID 39 (D): HA 4.374 4.374 4.525 -0.151 RESID 39 (D): CA 54.078 54.078 54.929 -0.851 RESID 39 (D): CB 39.822 39.822 40.770 -0.948 RESID 39 (D): H 8.143 8.143 8.400 -0.257 RESID 40 (V): N 122.624 122.624 114.870 7.754 RESID 40 (V): HA 3.980 3.980 4.462 -0.482 RESID 40 (V): CA 62.040 62.040 59.635 2.405 RESID 40 (V): CB 31.928 31.928 35.190 -3.262 RESID 40 (V): H 8.020 8.020 7.487 0.533 RESID 41 (A): N 133.718 133.718 124.426 9.292 RESID 41 (A): HA 4.474 4.474 4.906 -0.432 RESID 41 (A): CA 52.263 52.263 51.122 1.141 RESID 41 (A): CB 19.155 19.155 20.212 -1.056 RESID 41 (A): H 8.897 8.897 8.286 0.611 RESID 42 (V): N 125.194 125.194 120.278 4.916 RESID 42 (V): HA 4.434 4.434 4.284 0.150 RESID 42 (V): CA 60.771 60.771 61.675 -0.904 RESID 42 (V): CB 33.599 33.599 33.136 0.463 RESID 42 (V): H 7.847 7.847 7.857 -0.010 RESID 43 (H): N 118.938 118.938 124.417 -5.479 RESID 43 (H): HA 5.566 5.566 5.032 0.534 RESID 43 (H): CA 53.931 53.931 55.292 -1.361 RESID 43 (H): CB 37.649 37.649 31.809 5.840 RESID 43 (H): H 8.644 8.644 8.275 0.369 RESID 44 (R): N 122.301 122.301 120.976 1.325 RESID 44 (R): HA 3.970 3.970 4.456 -0.486 RESID 44 (R): CA 58.580 58.580 55.632 2.948 RESID 44 (R): H 8.828 8.828 8.582 0.246 RESID 45 (E): N 126.010 126.010 121.106 4.904 RESID 45 (E): HA 4.417 4.417 4.001 0.416 RESID 45 (E): CA 59.945 59.945 59.452 0.493 RESID 45 (E): CB 29.981 29.981 29.486 0.495 RESID 45 (E): H 7.895 7.895 8.930 -1.035 RESID 46 (E): N 118.177 118.177 119.030 -0.853 RESID 46 (E): HA 4.269 4.269 4.159 0.110 RESID 46 (E): CA 58.726 58.726 58.992 -0.266 RESID 46 (E): CB 27.085 27.085 29.079 -1.994 RESID 46 (E): H 10.765 10.765 8.640 2.125 RESID 47 (I): N 122.543 122.543 119.092 3.451 RESID 47 (I): HA 3.796 3.796 3.946 -0.150 RESID 47 (I): CA 61.102 61.102 61.838 -0.736 RESID 47 (I): CB 35.713 35.713 36.967 -1.254 RESID 47 (I): H 7.197 7.197 7.682 -0.485 RESID 48 (Y): N 122.234 122.234 121.767 0.467 RESID 48 (Y): HA 3.655 3.655 4.026 -0.371 RESID 48 (Y): CA 62.312 62.312 61.840 0.472 RESID 48 (Y): CB 39.249 39.249 38.149 1.100 RESID 48 (Y): H 8.134 8.134 8.121 0.013 RESID 49 (Q): N 115.293 115.293 116.439 -1.146 RESID 49 (Q): HA 3.856 3.856 4.089 -0.233 RESID 49 (Q): CA 58.599 58.599 58.121 0.478 RESID 49 (Q): CB 28.265 28.265 28.583 -0.318 RESID 49 (Q): H 8.658 8.658 7.732 0.926 RESID 50 (R): N 120.188 120.188 117.549 2.639 RESID 50 (R): HA 3.983 3.983 4.178 -0.195 RESID 50 (R): CA 59.219 59.219 57.577 1.642 RESID 50 (R): CB 30.367 30.367 30.103 0.264 RESID 50 (R): H 7.135 7.135 7.650 -0.515 RESID 51 (I): N 120.791 120.791 120.247 0.544 RESID 51 (I): HA 3.628 3.628 3.925 -0.297 RESID 51 (I): CA 64.528 64.528 63.480 1.048 RESID 51 (I): CB 38.019 38.019 38.560 -0.541 RESID 51 (I): H 7.897 7.897 7.206 0.691 RESID 52 (Q): N 118.963 118.963 118.716 0.247 RESID 52 (Q): HA 3.808 3.808 3.956 -0.148 RESID 52 (Q): CA 57.546 57.546 56.643 0.903 RESID 52 (Q): CB 28.215 28.215 27.455 0.760 RESID 52 (Q): H 7.915 7.915 7.649 0.266 RESID 53 (A): N 120.242 120.242 120.224 0.018 RESID 53 (A): HA 4.190 4.190 4.194 -0.004 RESID 53 (A): CA 53.069 53.069 52.828 0.241 RESID 53 (A): CB 18.757 18.757 18.843 -0.086 RESID 53 (A): H 7.558 7.558 7.688 -0.130 RESID 54 (G): N 105.982 105.982 104.185 1.797 RESID 54 (G): CA 45.670 45.670 45.071 0.599 RESID 54 (G): H 7.714 7.714 7.827 -0.113 RESID 55 (L): N 120.632 120.632 116.813 3.819 RESID 55 (L): HA 4.320 4.320 5.022 -0.702 RESID 55 (L): CA 55.352 55.352 53.530 1.822 RESID 55 (L): CB 42.303 42.303 42.960 -0.657 RESID 55 (L): H 7.725 7.725 8.010 -0.285 RESID 56 (T): N 113.330 113.330 112.442 0.888 RESID 56 (T): HA 4.258 4.258 4.422 -0.164 RESID 56 (T): CA 61.410 61.410 61.989 -0.579 RESID 56 (T): CB 70.101 70.101 69.632 0.469 RESID 56 (T): H 7.902 7.902 8.294 -0.392 RESID 57 (A): N 127.054 127.054 124.252 2.802 RESID 57 (A): HA 4.475 4.475 4.773 -0.298 RESID 57 (A): CA 50.560 50.560 50.340 0.220 RESID 57 (A): CB 18.502 18.502 20.174 -1.672 RESID 57 (A): H 8.050 8.050 7.606 0.444 RESID 58 (P): HA 4.269 4.269 4.388 -0.119 RESID 58 (P): CA 63.723 63.723 62.703 1.020 RESID 58 (P): CB 31.907 31.907 32.330 -0.423 N HA C CA CB H RESID 3 (I): 8.834 0.619 ----- -0.783 -1.162 2.204 RESID 4 (L): -2.302 0.185 ----- -1.057 2.646 0.499 RESID 5 (T): -1.546 0.896 ----- -1.236 0.764 1.154 RESID 6 (R): -0.646 0.273 ----- 0.697 6.354 1.169 RESID 7 (K): 4.230 0.591 ----- -0.836 0.708 1.180 RESID 8 (V): 0.022 -0.558 ----- 2.511 0.547 -0.806 RESID 9 (G): 1.360 ----- ----- -0.371 ----- -0.128 RESID 10 (E): -1.959 0.373 ----- 0.008 2.421 0.228 RESID 11 (S): -1.686 0.641 ----- 0.744 0.754 0.167 RESID 12 (I): 3.192 -0.154 ----- 0.375 -0.170 0.469 RESID 13 (N): 6.454 -0.040 ----- 0.910 -0.498 0.898 RESID 14 (I): 3.245 -0.055 ----- 0.096 -3.207 0.078 RESID 15 (G): 3.006 ----- ----- -0.033 ----- 0.442 RESID 16 (D): -1.866 0.219 ----- 1.061 0.952 0.379 RESID 17 (D): -4.147 -0.098 ----- 0.156 -1.117 0.198 RESID 18 (I): -1.520 -0.037 ----- -0.085 -2.187 -0.507 RESID 19 (T): 1.872 0.115 ----- -0.691 -0.657 0.190 RESID 20 (I): 1.171 -0.056 ----- -0.481 -1.359 -0.288 RESID 21 (T): 3.004 -0.148 ----- -0.188 -0.349 0.480 RESID 22 (I): -0.426 -0.484 ----- 0.719 -4.695 -0.150 RESID 23 (L): 0.136 0.218 ----- 0.033 0.329 0.225 RESID 24 (G): 0.279 ----- ----- 1.130 ----- -0.139 RESID 25 (V): 4.914 -0.381 ----- 2.617 0.265 0.034 RESID 26 (S): 3.766 -0.012 ----- -3.430 -0.396 -0.190 RESID 27 (G): 2.673 ----- ----- 0.756 ----- 0.422 RESID 28 (Q): 1.640 -0.247 ----- -0.416 -0.603 0.238 RESID 29 (Q): -3.233 0.204 ----- -0.452 1.853 0.165 RESID 30 (V): 2.818 -0.052 ----- -0.762 1.372 0.751 RESID 31 (R): -0.001 0.045 ----- -0.042 0.249 -0.031 RESID 32 (I): 4.789 -0.276 ----- 0.489 -0.904 0.737 RESID 33 (G): 1.998 ----- ----- 0.854 ----- 0.322 RESID 34 (I): 5.199 -0.054 ----- 0.547 -1.412 1.430 RESID 35 (N): 5.649 0.129 ----- -0.479 -0.684 0.248 RESID 36 (A): -2.319 -0.170 ----- -0.200 -1.125 0.048 RESID 37 (P): ----- -0.146 ----- 0.715 -0.021 ----- RESID 38 (K): 0.544 -0.328 ----- 1.234 0.125 0.004 RESID 39 (D): -5.241 -0.151 ----- -0.851 -0.948 -0.257 RESID 40 (V): 7.754 -0.482 ----- 2.405 -3.262 0.533 RESID 41 (A): 9.292 -0.432 ----- 1.141 -1.056 0.611 RESID 42 (V): 4.916 0.150 ----- -0.904 0.463 -0.010 RESID 43 (H): -5.479 0.534 ----- -1.361 5.840 0.369 RESID 44 (R): 1.325 -0.486 ----- 2.948 ----- 0.246 RESID 45 (E): 4.904 0.416 ----- 0.493 0.495 -1.035 RESID 46 (E): -0.853 0.110 ----- -0.266 -1.994 2.125 RESID 47 (I): 3.451 -0.150 ----- -0.736 -1.254 -0.485 RESID 48 (Y): 0.467 -0.371 ----- 0.472 1.100 0.013 RESID 49 (Q): -1.146 -0.233 ----- 0.478 -0.318 0.926 RESID 50 (R): 2.639 -0.195 ----- 1.642 0.264 -0.515 RESID 51 (I): 0.544 -0.297 ----- 1.048 -0.541 0.691 RESID 52 (Q): 0.247 -0.148 ----- 0.903 0.760 0.266 RESID 53 (A): 0.018 -0.004 ----- 0.241 -0.086 -0.130 RESID 54 (G): 1.797 ----- ----- 0.599 ----- -0.113 RESID 55 (L): 3.819 -0.702 ----- 1.822 -0.657 -0.285 RESID 56 (T): 0.888 -0.164 ----- -0.579 0.469 -0.392 RESID 57 (A): 2.802 -0.298 ----- 0.220 -1.672 0.444 RESID 58 (P): ----- -0.119 ----- 1.020 -0.423 ----- DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 55 Average Difference: -1.460 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 63 Average Difference: 0.006 +/- 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: 1.111 ppm Count: 57 Average Difference: -0.269 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.852 ppm Count: 50 Average Difference: 0.119 +/- 1.867 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 55 Average Difference: -0.277 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.709 -1.578 RESID 2 (L): HA 4.628 4.628 5.153 -0.525 RESID 2 (L): CA 54.587 54.587 53.875 0.712 RESID 2 (L): CB 42.584 42.584 44.983 -2.399 RESID 2 (L): H 8.398 8.398 8.913 -0.515 RESID 3 (I): N 130.553 130.553 120.800 9.753 RESID 3 (I): HA 5.008 5.008 4.425 0.583 RESID 3 (I): CA 60.327 60.327 60.805 -0.478 RESID 3 (I): CB 38.133 38.133 39.083 -0.950 RESID 3 (I): H 10.460 10.460 8.044 2.416 RESID 4 (L): N 125.358 125.358 124.731 0.627 RESID 4 (L): HA 4.963 4.963 4.722 0.241 RESID 4 (L): CA 52.865 52.865 54.181 -1.317 RESID 4 (L): CB 46.677 46.677 44.340 2.337 RESID 4 (L): H 8.905 8.905 8.192 0.713 RESID 5 (T): N 116.751 116.751 117.051 -0.300 RESID 5 (T): HA 5.488 5.488 4.632 0.856 RESID 5 (T): CA 60.717 60.717 61.892 -1.175 RESID 5 (T): CB 69.781 69.781 69.326 0.455 RESID 5 (T): H 9.479 9.479 8.200 1.279 RESID 6 (R): N 124.665 124.665 126.966 -2.301 RESID 6 (R): HA 4.989 4.989 4.547 0.442 RESID 6 (R): CA 55.266 55.266 55.423 -0.157 RESID 6 (R): CB 38.593 38.593 32.513 6.080 RESID 6 (R): H 9.293 9.293 8.467 0.826 RESID 7 (K): N 123.257 123.257 122.416 0.841 RESID 7 (K): HA 5.102 5.102 4.671 0.431 RESID 7 (K): CA 54.238 54.238 54.878 -0.640 RESID 7 (K): CB 34.302 34.302 34.752 -0.450 RESID 7 (K): H 9.412 9.412 9.089 0.323 RESID 8 (V): N 118.052 118.052 118.031 0.021 RESID 8 (V): HA 3.277 3.277 3.928 -0.651 RESID 8 (V): CA 65.940 65.940 63.341 2.599 RESID 8 (V): CB 31.648 31.648 31.174 0.474 RESID 8 (V): H 7.480 7.480 8.291 -0.811 RESID 9 (G): N 115.983 115.983 114.392 1.591 RESID 9 (G): CA 44.555 44.555 44.952 -0.397 RESID 9 (G): H 9.192 9.192 9.218 -0.026 RESID 10 (E): N 119.194 119.194 119.878 -0.684 RESID 10 (E): HA 4.886 4.886 4.764 0.122 RESID 10 (E): CA 55.870 55.870 54.552 1.318 RESID 10 (E): CB 33.038 33.038 32.373 0.665 RESID 10 (E): H 8.294 8.294 7.828 0.466 RESID 11 (S): N 112.576 112.576 112.992 -0.416 RESID 11 (S): HA 5.875 5.875 5.319 0.556 RESID 11 (S): CA 58.033 58.033 57.204 0.829 RESID 11 (S): CB 67.006 67.006 66.080 0.926 RESID 11 (S): H 8.651 8.651 8.337 0.314 RESID 12 (I): N 124.514 124.514 119.362 5.152 RESID 12 (I): HA 4.383 4.383 4.456 -0.073 RESID 12 (I): CA 60.041 60.041 60.562 -0.520 RESID 12 (I): CB 42.818 42.818 42.914 -0.096 RESID 12 (I): H 9.266 9.266 8.778 0.488 RESID 13 (N): N 126.280 126.280 121.359 4.921 RESID 13 (N): HA 4.991 4.991 5.106 -0.115 RESID 13 (N): CA 53.546 53.546 52.204 1.342 RESID 13 (N): CB 41.558 41.558 41.975 -0.417 RESID 13 (N): H 9.360 9.360 8.408 0.952 RESID 14 (I): N 123.986 123.986 120.451 3.535 RESID 14 (I): HA 4.439 4.439 4.437 0.002 RESID 14 (I): CA 60.646 60.646 60.616 0.030 RESID 14 (I): CB 38.509 38.509 41.654 -3.146 RESID 14 (I): H 8.425 8.425 8.531 -0.106 RESID 15 (G): N 115.388 115.388 112.595 2.793 RESID 15 (G): CA 46.004 46.004 46.509 -0.505 RESID 15 (G): H 9.067 9.067 8.594 0.473 RESID 16 (D): N 120.794 120.794 121.638 -0.844 RESID 16 (D): HA 4.958 4.958 4.729 0.229 RESID 16 (D): CA 55.353 55.353 54.349 1.004 RESID 16 (D): CB 42.388 42.388 41.444 0.945 RESID 16 (D): H 8.760 8.760 8.284 0.476 RESID 17 (D): N 115.630 115.630 119.025 -3.395 RESID 17 (D): HA 4.748 4.748 4.777 -0.029 RESID 17 (D): CA 54.200 54.200 53.926 0.274 RESID 17 (D): CB 42.610 42.610 43.598 -0.988 RESID 17 (D): H 8.159 8.159 7.946 0.213 RESID 18 (I): N 118.662 118.662 120.181 -1.519 RESID 18 (I): HA 5.229 5.229 5.265 -0.036 RESID 18 (I): CA 60.093 60.093 60.266 -0.173 RESID 18 (I): CB 39.842 39.842 42.089 -2.247 RESID 18 (I): H 7.168 7.168 7.720 -0.552 RESID 19 (T): N 122.951 122.951 120.937 2.014 RESID 19 (T): HA 5.125 5.125 4.977 0.148 RESID 19 (T): CA 60.957 60.957 61.413 -0.456 RESID 19 (T): CB 71.814 71.814 72.227 -0.413 RESID 19 (T): H 8.929 8.929 8.840 0.089 RESID 20 (I): N 123.522 123.522 121.652 1.870 RESID 20 (I): HA 4.929 4.929 4.934 -0.005 RESID 20 (I): CA 58.829 58.829 59.328 -0.499 RESID 20 (I): CB 40.386 40.386 42.040 -1.654 RESID 20 (I): H 8.933 8.933 9.045 -0.112 RESID 21 (T): N 123.651 123.651 120.063 3.588 RESID 21 (T): HA 4.830 4.830 4.950 -0.120 RESID 21 (T): CA 61.581 61.581 61.468 0.113 RESID 21 (T): CB 72.037 72.037 72.324 -0.287 RESID 21 (T): H 9.395 9.395 8.845 0.550 RESID 22 (I): N 125.699 125.699 126.591 -0.892 RESID 22 (I): HA 4.061 4.061 4.518 -0.457 RESID 22 (I): CA 59.160 59.160 58.404 0.756 RESID 22 (I): CB 33.845 33.845 38.369 -4.524 RESID 22 (I): H 8.108 8.108 8.437 -0.329 RESID 23 (L): N 129.578 129.578 129.348 0.230 RESID 23 (L): HA 4.594 4.594 4.337 0.257 RESID 23 (L): CA 56.030 56.030 56.209 -0.179 RESID 23 (L): CB 42.217 42.217 41.878 0.339 RESID 23 (L): H 8.756 8.756 8.583 0.173 RESID 24 (G): N 104.272 104.272 103.562 0.710 RESID 24 (G): CA 45.970 45.970 44.971 0.999 RESID 24 (G): H 7.514 7.514 7.701 -0.187 RESID 25 (V): N 120.134 120.134 116.201 3.933 RESID 25 (V): HA 4.647 4.647 5.016 -0.369 RESID 25 (V): CA 61.531 61.531 58.562 2.969 RESID 25 (V): CB 35.904 35.904 35.870 0.034 RESID 25 (V): H 8.395 8.395 8.240 0.155 RESID 26 (S): N 121.285 121.285 117.429 3.856 RESID 26 (S): HA 4.603 4.603 4.633 -0.030 RESID 26 (S): CA 54.493 54.493 58.222 -3.729 RESID 26 (S): CB 63.660 63.660 63.809 -0.149 RESID 26 (S): H 8.572 8.572 8.782 -0.210 RESID 27 (G): N 118.284 118.284 118.083 0.201 RESID 27 (G): CA 47.497 47.497 46.360 1.137 RESID 27 (G): H 9.023 9.023 8.641 0.382 RESID 28 (Q): N 124.451 124.451 123.276 1.175 RESID 28 (Q): HA 4.279 4.279 4.502 -0.223 RESID 28 (Q): CA 55.059 55.059 55.546 -0.487 RESID 28 (Q): CB 29.318 29.318 29.771 -0.453 RESID 28 (Q): H 8.677 8.677 8.622 0.055 RESID 29 (Q): N 117.498 117.498 120.214 -2.716 RESID 29 (Q): HA 4.634 4.634 4.338 0.296 RESID 29 (Q): CA 55.294 55.294 56.356 -1.062 RESID 29 (Q): CB 31.664 31.664 29.572 2.092 RESID 29 (Q): H 8.008 8.008 7.722 0.286 RESID 30 (V): N 124.525 124.525 122.091 2.434 RESID 30 (V): HA 4.529 4.529 4.444 0.085 RESID 30 (V): CA 60.568 60.568 61.767 -1.199 RESID 30 (V): CB 34.606 34.606 33.536 1.070 RESID 30 (V): H 9.147 9.147 8.311 0.836 RESID 31 (R): N 128.593 128.593 128.523 0.070 RESID 31 (R): HA 4.637 4.637 4.609 0.028 RESID 31 (R): CA 55.501 55.501 55.697 -0.196 RESID 31 (R): CB 31.889 31.889 31.268 0.621 RESID 31 (R): H 8.690 8.690 8.660 0.030 RESID 32 (I): N 127.666 127.666 123.703 3.963 RESID 32 (I): HA 4.613 4.613 4.874 -0.261 RESID 32 (I): CA 59.838 59.838 59.386 0.452 RESID 32 (I): CB 41.183 41.183 41.901 -0.718 RESID 32 (I): H 9.114 9.114 8.380 0.734 RESID 33 (G): N 112.830 112.830 111.251 1.579 RESID 33 (G): CA 44.730 44.730 43.882 0.848 RESID 33 (G): H 9.177 9.177 8.969 0.208 RESID 34 (I): N 125.226 125.226 120.089 5.137 RESID 34 (I): HA 4.803 4.803 4.801 0.002 RESID 34 (I): CA 61.001 61.001 60.346 0.655 RESID 34 (I): CB 41.080 41.080 42.557 -1.477 RESID 34 (I): H 9.637 9.637 8.191 1.446 RESID 35 (N): N 129.590 129.590 123.914 5.676 RESID 35 (N): HA 5.094 5.094 4.985 0.109 RESID 35 (N): CA 52.185 52.185 52.715 -0.530 RESID 35 (N): CB 40.108 40.108 40.995 -0.886 RESID 35 (N): H 9.029 9.029 8.767 0.262 RESID 36 (A): N 125.688 125.688 128.060 -2.372 RESID 36 (A): HA 5.063 5.063 5.251 -0.188 RESID 36 (A): CA 49.365 49.365 49.533 -0.168 RESID 36 (A): CB 19.873 19.873 21.040 -1.167 RESID 36 (A): H 8.208 8.208 8.176 0.032 RESID 37 (P): HA 4.415 4.415 4.547 -0.132 RESID 37 (P): CA 62.916 62.916 62.214 0.702 RESID 37 (P): CB 32.477 32.477 32.462 0.015 RESID 38 (K): N 121.103 121.103 120.625 0.478 RESID 38 (K): HA 3.825 3.825 4.120 -0.295 RESID 38 (K): CA 58.927 58.927 57.651 1.276 RESID 38 (K): CB 32.014 32.014 31.804 0.210 RESID 38 (K): H 8.550 8.550 8.473 0.077 RESID 39 (D): N 113.829 113.829 118.748 -4.919 RESID 39 (D): HA 4.374 4.374 4.492 -0.118 RESID 39 (D): CA 54.078 54.078 54.834 -0.756 RESID 39 (D): CB 39.822 39.822 41.087 -1.265 RESID 39 (D): H 8.143 8.143 8.253 -0.110 RESID 40 (V): N 122.624 122.624 114.302 8.322 RESID 40 (V): HA 3.980 3.980 4.469 -0.489 RESID 40 (V): CA 62.040 62.040 59.707 2.333 RESID 40 (V): CB 31.928 31.928 35.419 -3.491 RESID 40 (V): H 8.020 8.020 7.441 0.579 RESID 41 (A): N 133.718 133.718 124.969 8.749 RESID 41 (A): HA 4.474 4.474 4.880 -0.406 RESID 41 (A): CA 52.263 52.263 51.117 1.146 RESID 41 (A): CB 19.155 19.155 20.142 -0.987 RESID 41 (A): H 8.897 8.897 8.259 0.638 RESID 42 (V): N 125.194 125.194 120.556 4.638 RESID 42 (V): HA 4.434 4.434 4.298 0.136 RESID 42 (V): CA 60.771 60.771 61.545 -0.774 RESID 42 (V): CB 33.599 33.599 33.089 0.510 RESID 42 (V): H 7.847 7.847 7.901 -0.054 RESID 43 (H): N 118.938 118.938 124.739 -5.801 RESID 43 (H): HA 5.566 5.566 4.973 0.593 RESID 43 (H): CA 53.931 53.931 55.325 -1.394 RESID 43 (H): CB 37.649 37.649 31.747 5.902 RESID 43 (H): H 8.644 8.644 8.342 0.302 RESID 44 (R): N 122.301 122.301 120.988 1.313 RESID 44 (R): HA 3.970 3.970 4.492 -0.522 RESID 44 (R): CA 58.580 58.580 55.574 3.006 RESID 44 (R): H 8.828 8.828 8.573 0.255 RESID 45 (E): N 126.010 126.010 120.984 5.026 RESID 45 (E): HA 4.417 4.417 4.022 0.395 RESID 45 (E): CA 59.945 59.945 59.328 0.617 RESID 45 (E): CB 29.981 29.981 29.526 0.455 RESID 45 (E): H 7.895 7.895 8.921 -1.026 RESID 46 (E): N 118.177 118.177 118.540 -0.363 RESID 46 (E): HA 4.269 4.269 4.163 0.106 RESID 46 (E): CA 58.726 58.726 59.172 -0.446 RESID 46 (E): CB 27.085 27.085 29.497 -2.412 RESID 46 (E): H 10.765 10.765 8.614 2.151 RESID 47 (I): N 122.543 122.543 118.596 3.947 RESID 47 (I): HA 3.796 3.796 3.962 -0.166 RESID 47 (I): CA 61.102 61.102 61.428 -0.326 RESID 47 (I): CB 35.713 35.713 36.880 -1.167 RESID 47 (I): H 7.197 7.197 7.696 -0.499 RESID 48 (Y): N 122.234 122.234 122.174 0.060 RESID 48 (Y): HA 3.655 3.655 3.990 -0.335 RESID 48 (Y): CA 62.312 62.312 62.306 0.006 RESID 48 (Y): CB 39.249 39.249 38.214 1.035 RESID 48 (Y): H 8.134 8.134 8.017 0.117 RESID 49 (Q): N 115.293 115.293 115.380 -0.087 RESID 49 (Q): HA 3.856 3.856 4.006 -0.150 RESID 49 (Q): CA 58.599 58.599 58.281 0.318 RESID 49 (Q): CB 28.265 28.265 28.383 -0.118 RESID 49 (Q): H 8.658 8.658 8.269 0.389 RESID 50 (R): N 120.188 120.188 116.977 3.211 RESID 50 (R): HA 3.983 3.983 4.186 -0.203 RESID 50 (R): CA 59.219 59.219 57.208 2.011 RESID 50 (R): CB 30.367 30.367 30.105 0.262 RESID 50 (R): H 7.135 7.135 7.649 -0.514 RESID 51 (I): N 120.791 120.791 118.027 2.764 RESID 51 (I): HA 3.628 3.628 3.762 -0.134 RESID 51 (I): CA 64.528 64.528 62.913 1.615 RESID 51 (I): CB 38.019 38.019 37.170 0.849 RESID 51 (I): H 7.897 7.897 7.018 0.879 RESID 52 (Q): N 118.963 118.963 117.641 1.322 RESID 52 (Q): HA 3.808 3.808 4.134 -0.326 RESID 52 (Q): CA 57.546 57.546 55.930 1.616 RESID 52 (Q): CB 28.215 28.215 27.377 0.838 RESID 52 (Q): H 7.915 7.915 7.585 0.330 RESID 53 (A): N 120.242 120.242 121.082 -0.840 RESID 53 (A): HA 4.190 4.190 4.179 0.011 RESID 53 (A): CA 53.069 53.069 53.054 0.015 RESID 53 (A): CB 18.757 18.757 19.033 -0.276 RESID 53 (A): H 7.558 7.558 7.843 -0.285 RESID 54 (G): N 105.982 105.982 105.040 0.942 RESID 54 (G): CA 45.670 45.670 45.066 0.604 RESID 54 (G): H 7.714 7.714 7.549 0.165 RESID 55 (L): N 120.632 120.632 114.698 5.934 RESID 55 (L): HA 4.320 4.320 4.863 -0.543 RESID 55 (L): CA 55.352 55.352 54.766 0.586 RESID 55 (L): CB 42.303 42.303 42.457 -0.154 RESID 55 (L): H 7.725 7.725 7.533 0.192 RESID 56 (T): N 113.330 113.330 115.418 -2.088 RESID 56 (T): HA 4.258 4.258 4.084 0.174 RESID 56 (T): CA 61.410 61.410 64.869 -3.459 RESID 56 (T): CB 70.101 70.101 68.640 1.461 RESID 56 (T): H 7.902 7.902 8.220 -0.318 RESID 57 (A): N 127.054 127.054 123.853 3.201 RESID 57 (A): HA 4.475 4.475 4.628 -0.153 RESID 57 (A): CA 50.560 50.560 49.992 0.568 RESID 57 (A): CB 18.502 18.502 19.534 -1.032 RESID 57 (A): H 8.050 8.050 7.616 0.434 RESID 58 (P): HA 4.269 4.269 4.373 -0.104 RESID 58 (P): CA 63.723 63.723 62.345 1.378 RESID 58 (P): CB 31.907 31.907 32.415 -0.508 N HA C CA CB H RESID 3 (I): 9.753 0.583 ----- -0.478 -0.950 2.416 RESID 4 (L): 0.627 0.241 ----- -1.317 2.337 0.713 RESID 5 (T): -0.300 0.856 ----- -1.175 0.455 1.279 RESID 6 (R): -2.301 0.442 ----- -0.157 6.080 0.826 RESID 7 (K): 0.841 0.431 ----- -0.640 -0.450 0.323 RESID 8 (V): 0.021 -0.651 ----- 2.599 0.474 -0.811 RESID 9 (G): 1.591 ----- ----- -0.397 ----- -0.026 RESID 10 (E): -0.684 0.122 ----- 1.318 0.665 0.466 RESID 11 (S): -0.416 0.556 ----- 0.829 0.926 0.314 RESID 12 (I): 5.152 -0.073 ----- -0.520 -0.096 0.488 RESID 13 (N): 4.921 -0.115 ----- 1.342 -0.417 0.952 RESID 14 (I): 3.535 0.002 ----- 0.030 -3.146 -0.106 RESID 15 (G): 2.793 ----- ----- -0.505 ----- 0.473 RESID 16 (D): -0.844 0.229 ----- 1.004 0.945 0.476 RESID 17 (D): -3.395 -0.029 ----- 0.274 -0.988 0.213 RESID 18 (I): -1.519 -0.036 ----- -0.173 -2.247 -0.552 RESID 19 (T): 2.014 0.148 ----- -0.456 -0.413 0.089 RESID 20 (I): 1.870 -0.005 ----- -0.499 -1.654 -0.112 RESID 21 (T): 3.588 -0.120 ----- 0.113 -0.287 0.550 RESID 22 (I): -0.892 -0.457 ----- 0.756 -4.524 -0.329 RESID 23 (L): 0.230 0.257 ----- -0.179 0.339 0.173 RESID 24 (G): 0.710 ----- ----- 0.999 ----- -0.187 RESID 25 (V): 3.933 -0.369 ----- 2.969 0.034 0.155 RESID 26 (S): 3.856 -0.030 ----- -3.729 -0.149 -0.210 RESID 27 (G): 0.201 ----- ----- 1.137 ----- 0.382 RESID 28 (Q): 1.175 -0.223 ----- -0.487 -0.453 0.055 RESID 29 (Q): -2.716 0.296 ----- -1.062 2.092 0.286 RESID 30 (V): 2.434 0.085 ----- -1.199 1.070 0.836 RESID 31 (R): 0.070 0.028 ----- -0.196 0.621 0.030 RESID 32 (I): 3.963 -0.261 ----- 0.452 -0.718 0.734 RESID 33 (G): 1.579 ----- ----- 0.848 ----- 0.208 RESID 34 (I): 5.137 0.002 ----- 0.655 -1.477 1.446 RESID 35 (N): 5.676 0.109 ----- -0.530 -0.886 0.262 RESID 36 (A): -2.372 -0.188 ----- -0.168 -1.167 0.032 RESID 37 (P): ----- -0.132 ----- 0.702 0.015 ----- RESID 38 (K): 0.478 -0.295 ----- 1.276 0.210 0.077 RESID 39 (D): -4.919 -0.118 ----- -0.756 -1.265 -0.110 RESID 40 (V): 8.322 -0.489 ----- 2.333 -3.491 0.579 RESID 41 (A): 8.749 -0.406 ----- 1.146 -0.987 0.638 RESID 42 (V): 4.638 0.136 ----- -0.774 0.510 -0.054 RESID 43 (H): -5.801 0.593 ----- -1.394 5.902 0.302 RESID 44 (R): 1.313 -0.522 ----- 3.006 ----- 0.255 RESID 45 (E): 5.026 0.395 ----- 0.617 0.455 -1.026 RESID 46 (E): -0.363 0.106 ----- -0.446 -2.412 2.151 RESID 47 (I): 3.947 -0.166 ----- -0.326 -1.167 -0.499 RESID 48 (Y): 0.060 -0.335 ----- 0.006 1.035 0.117 RESID 49 (Q): -0.087 -0.150 ----- 0.318 -0.118 0.389 RESID 50 (R): 3.211 -0.203 ----- 2.011 0.262 -0.514 RESID 51 (I): 2.764 -0.134 ----- 1.615 0.849 0.879 RESID 52 (Q): 1.322 -0.326 ----- 1.616 0.838 0.330 RESID 53 (A): -0.840 0.011 ----- 0.015 -0.276 -0.285 RESID 54 (G): 0.942 ----- ----- 0.604 ----- 0.165 RESID 55 (L): 5.934 -0.543 ----- 0.586 -0.154 0.192 RESID 56 (T): -2.088 0.174 ----- -3.459 1.461 -0.318 RESID 57 (A): 3.201 -0.153 ----- 0.568 -1.032 0.434 RESID 58 (P): ----- -0.104 ----- 1.378 -0.508 ----- DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 55 Average Difference: -1.536 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 63 Average Difference: -0.005 +/- 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: 1.282 ppm Count: 57 Average Difference: -0.225 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 50 Average Difference: 0.125 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 55 Average Difference: -0.273 +/- 0.619 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.617 -1.486 RESID 2 (L): HA 4.628 4.628 4.880 -0.252 RESID 2 (L): CA 54.587 54.587 54.520 0.067 RESID 2 (L): CB 42.584 42.584 43.313 -0.729 RESID 2 (L): H 8.398 8.398 8.465 -0.067 RESID 3 (I): N 130.553 130.553 122.694 7.859 RESID 3 (I): HA 5.008 5.008 4.352 0.656 RESID 3 (I): CA 60.327 60.327 61.412 -1.085 RESID 3 (I): CB 38.133 38.133 39.796 -1.663 RESID 3 (I): H 10.460 10.460 8.141 2.319 RESID 4 (L): N 125.358 125.358 124.803 0.555 RESID 4 (L): HA 4.963 4.963 4.816 0.147 RESID 4 (L): CA 52.865 52.865 53.992 -1.127 RESID 4 (L): CB 46.677 46.677 43.611 3.066 RESID 4 (L): H 8.905 8.905 8.301 0.604 RESID 5 (T): N 116.751 116.751 116.080 0.671 RESID 5 (T): HA 5.488 5.488 4.714 0.774 RESID 5 (T): CA 60.717 60.717 61.665 -0.948 RESID 5 (T): CB 69.781 69.781 69.859 -0.078 RESID 5 (T): H 9.479 9.479 8.284 1.195 RESID 6 (R): N 124.665 124.665 122.369 2.296 RESID 6 (R): HA 4.989 4.989 4.853 0.136 RESID 6 (R): CA 55.266 55.266 54.778 0.488 RESID 6 (R): CB 38.593 38.593 33.811 4.782 RESID 6 (R): H 9.293 9.293 8.452 0.841 RESID 7 (K): N 123.257 123.257 119.333 3.924 RESID 7 (K): HA 5.102 5.102 4.732 0.370 RESID 7 (K): CA 54.238 54.238 55.010 -0.772 RESID 7 (K): CB 34.302 34.302 34.770 -0.468 RESID 7 (K): H 9.412 9.412 9.251 0.161 RESID 8 (V): N 118.052 118.052 117.889 0.163 RESID 8 (V): HA 3.277 3.277 3.807 -0.530 RESID 8 (V): CA 65.940 65.940 63.550 2.390 RESID 8 (V): CB 31.648 31.648 31.106 0.542 RESID 8 (V): H 7.480 7.480 8.355 -0.875 RESID 9 (G): N 115.983 115.983 114.384 1.599 RESID 9 (G): CA 44.555 44.555 44.821 -0.266 RESID 9 (G): H 9.192 9.192 9.247 -0.055 RESID 10 (E): N 119.194 119.194 119.886 -0.692 RESID 10 (E): HA 4.886 4.886 4.795 0.091 RESID 10 (E): CA 55.870 55.870 54.499 1.371 RESID 10 (E): CB 33.038 33.038 32.129 0.909 RESID 10 (E): H 8.294 8.294 7.901 0.393 RESID 11 (S): N 112.576 112.576 113.097 -0.521 RESID 11 (S): HA 5.875 5.875 5.347 0.528 RESID 11 (S): CA 58.033 58.033 57.349 0.684 RESID 11 (S): CB 67.006 67.006 66.339 0.667 RESID 11 (S): H 8.651 8.651 8.374 0.277 RESID 12 (I): N 124.514 124.514 120.374 4.140 RESID 12 (I): HA 4.383 4.383 4.602 -0.219 RESID 12 (I): CA 60.041 60.041 59.610 0.431 RESID 12 (I): CB 42.818 42.818 42.739 0.079 RESID 12 (I): H 9.266 9.266 8.856 0.410 RESID 13 (N): N 126.280 126.280 120.749 5.531 RESID 13 (N): HA 4.991 4.991 5.149 -0.158 RESID 13 (N): CA 53.546 53.546 52.032 1.514 RESID 13 (N): CB 41.558 41.558 41.874 -0.316 RESID 13 (N): H 9.360 9.360 8.356 1.004 RESID 14 (I): N 123.986 123.986 121.624 2.362 RESID 14 (I): HA 4.439 4.439 4.439 0.000 RESID 14 (I): CA 60.646 60.646 60.737 -0.091 RESID 14 (I): CB 38.509 38.509 41.677 -3.168 RESID 14 (I): H 8.425 8.425 8.562 -0.137 RESID 15 (G): N 115.388 115.388 113.082 2.306 RESID 15 (G): CA 46.004 46.004 46.108 -0.103 RESID 15 (G): H 9.067 9.067 8.627 0.440 RESID 16 (D): N 120.794 120.794 122.558 -1.764 RESID 16 (D): HA 4.958 4.958 4.732 0.226 RESID 16 (D): CA 55.353 55.353 54.346 1.007 RESID 16 (D): CB 42.388 42.388 41.792 0.596 RESID 16 (D): H 8.760 8.760 8.426 0.334 RESID 17 (D): N 115.630 115.630 119.794 -4.164 RESID 17 (D): HA 4.748 4.748 4.848 -0.100 RESID 17 (D): CA 54.200 54.200 54.090 0.110 RESID 17 (D): CB 42.610 42.610 43.750 -1.140 RESID 17 (D): H 8.159 8.159 7.955 0.204 RESID 18 (I): N 118.662 118.662 120.324 -1.662 RESID 18 (I): HA 5.229 5.229 5.168 0.061 RESID 18 (I): CA 60.093 60.093 60.357 -0.264 RESID 18 (I): CB 39.842 39.842 41.972 -2.130 RESID 18 (I): H 7.168 7.168 7.696 -0.528 RESID 19 (T): N 122.951 122.951 121.636 1.315 RESID 19 (T): HA 5.125 5.125 4.981 0.144 RESID 19 (T): CA 60.957 60.957 61.515 -0.558 RESID 19 (T): CB 71.814 71.814 72.342 -0.528 RESID 19 (T): H 8.929 8.929 8.859 0.070 RESID 20 (I): N 123.522 123.522 122.294 1.228 RESID 20 (I): HA 4.929 4.929 4.976 -0.047 RESID 20 (I): CA 58.829 58.829 59.270 -0.441 RESID 20 (I): CB 40.386 40.386 41.911 -1.525 RESID 20 (I): H 8.933 8.933 8.954 -0.021 RESID 21 (T): N 123.651 123.651 120.089 3.562 RESID 21 (T): HA 4.830 4.830 5.035 -0.205 RESID 21 (T): CA 61.581 61.581 61.511 0.070 RESID 21 (T): CB 72.037 72.037 72.554 -0.517 RESID 21 (T): H 9.395 9.395 8.926 0.469 RESID 22 (I): N 125.699 125.699 126.906 -1.207 RESID 22 (I): HA 4.061 4.061 4.509 -0.448 RESID 22 (I): CA 59.160 59.160 58.500 0.660 RESID 22 (I): CB 33.845 33.845 38.402 -4.557 RESID 22 (I): H 8.108 8.108 8.485 -0.377 RESID 23 (L): N 129.578 129.578 129.550 0.028 RESID 23 (L): HA 4.594 4.594 4.360 0.234 RESID 23 (L): CA 56.030 56.030 56.120 -0.090 RESID 23 (L): CB 42.217 42.217 41.931 0.286 RESID 23 (L): H 8.756 8.756 8.565 0.191 RESID 24 (G): N 104.272 104.272 103.653 0.619 RESID 24 (G): CA 45.970 45.970 44.982 0.988 RESID 24 (G): H 7.514 7.514 7.703 -0.189 RESID 25 (V): N 120.134 120.134 116.392 3.742 RESID 25 (V): HA 4.647 4.647 5.034 -0.387 RESID 25 (V): CA 61.531 61.531 58.512 3.019 RESID 25 (V): CB 35.904 35.904 35.846 0.058 RESID 25 (V): H 8.395 8.395 8.298 0.097 RESID 26 (S): N 121.285 121.285 117.783 3.502 RESID 26 (S): HA 4.603 4.603 4.674 -0.071 RESID 26 (S): CA 54.493 54.493 57.911 -3.418 RESID 26 (S): CB 63.660 63.660 64.064 -0.404 RESID 26 (S): H 8.572 8.572 8.669 -0.097 RESID 27 (G): N 118.284 118.284 117.211 1.073 RESID 27 (G): CA 47.497 47.497 46.803 0.694 RESID 27 (G): H 9.023 9.023 8.738 0.285 RESID 28 (Q): N 124.451 124.451 122.885 1.566 RESID 28 (Q): HA 4.279 4.279 4.514 -0.235 RESID 28 (Q): CA 55.059 55.059 55.377 -0.318 RESID 28 (Q): CB 29.318 29.318 29.804 -0.486 RESID 28 (Q): H 8.677 8.677 8.535 0.142 RESID 29 (Q): N 117.498 117.498 120.701 -3.203 RESID 29 (Q): HA 4.634 4.634 4.387 0.247 RESID 29 (Q): CA 55.294 55.294 56.512 -1.218 RESID 29 (Q): CB 31.664 31.664 29.862 1.802 RESID 29 (Q): H 8.008 8.008 7.865 0.143 RESID 30 (V): N 124.525 124.525 122.271 2.254 RESID 30 (V): HA 4.529 4.529 4.498 0.031 RESID 30 (V): CA 60.568 60.568 61.445 -0.877 RESID 30 (V): CB 34.606 34.606 33.258 1.347 RESID 30 (V): H 9.147 9.147 8.323 0.824 RESID 31 (R): N 128.593 128.593 128.693 -0.100 RESID 31 (R): HA 4.637 4.637 4.581 0.056 RESID 31 (R): CA 55.501 55.501 55.565 -0.064 RESID 31 (R): CB 31.889 31.889 31.438 0.451 RESID 31 (R): H 8.690 8.690 8.811 -0.121 RESID 32 (I): N 127.666 127.666 123.203 4.463 RESID 32 (I): HA 4.613 4.613 4.887 -0.274 RESID 32 (I): CA 59.838 59.838 59.368 0.470 RESID 32 (I): CB 41.183 41.183 41.955 -0.772 RESID 32 (I): H 9.114 9.114 8.390 0.724 RESID 33 (G): N 112.830 112.830 111.165 1.665 RESID 33 (G): CA 44.730 44.730 43.833 0.897 RESID 33 (G): H 9.177 9.177 8.991 0.186 RESID 34 (I): N 125.226 125.226 120.212 5.014 RESID 34 (I): HA 4.803 4.803 4.820 -0.017 RESID 34 (I): CA 61.001 61.001 60.347 0.654 RESID 34 (I): CB 41.080 41.080 42.550 -1.470 RESID 34 (I): H 9.637 9.637 8.188 1.449 RESID 35 (N): N 129.590 129.590 124.117 5.473 RESID 35 (N): HA 5.094 5.094 4.986 0.108 RESID 35 (N): CA 52.185 52.185 52.656 -0.471 RESID 35 (N): CB 40.108 40.108 40.783 -0.675 RESID 35 (N): H 9.029 9.029 8.845 0.184 RESID 36 (A): N 125.688 125.688 128.149 -2.461 RESID 36 (A): HA 5.063 5.063 5.229 -0.166 RESID 36 (A): CA 49.365 49.365 49.567 -0.202 RESID 36 (A): CB 19.873 19.873 20.980 -1.107 RESID 36 (A): H 8.208 8.208 8.171 0.037 RESID 37 (P): HA 4.415 4.415 4.576 -0.161 RESID 37 (P): CA 62.916 62.916 62.264 0.652 RESID 37 (P): CB 32.477 32.477 32.246 0.231 RESID 38 (K): N 121.103 121.103 120.618 0.485 RESID 38 (K): HA 3.825 3.825 4.126 -0.301 RESID 38 (K): CA 58.927 58.927 57.586 1.341 RESID 38 (K): CB 32.014 32.014 31.798 0.216 RESID 38 (K): H 8.550 8.550 8.468 0.082 RESID 39 (D): N 113.829 113.829 118.740 -4.911 RESID 39 (D): HA 4.374 4.374 4.490 -0.116 RESID 39 (D): CA 54.078 54.078 54.829 -0.751 RESID 39 (D): CB 39.822 39.822 41.074 -1.252 RESID 39 (D): H 8.143 8.143 8.259 -0.116 RESID 40 (V): N 122.624 122.624 114.207 8.417 RESID 40 (V): HA 3.980 3.980 4.476 -0.496 RESID 40 (V): CA 62.040 62.040 59.702 2.338 RESID 40 (V): CB 31.928 31.928 35.467 -3.539 RESID 40 (V): H 8.020 8.020 7.434 0.586 RESID 41 (A): N 133.718 133.718 124.514 9.204 RESID 41 (A): HA 4.474 4.474 4.886 -0.412 RESID 41 (A): CA 52.263 52.263 51.161 1.102 RESID 41 (A): CB 19.155 19.155 20.065 -0.910 RESID 41 (A): H 8.897 8.897 8.302 0.595 RESID 42 (V): N 125.194 125.194 120.093 5.101 RESID 42 (V): HA 4.434 4.434 4.250 0.184 RESID 42 (V): CA 60.771 60.771 61.692 -0.921 RESID 42 (V): CB 33.599 33.599 33.188 0.411 RESID 42 (V): H 7.847 7.847 7.837 0.010 RESID 43 (H): N 118.938 118.938 124.107 -5.169 RESID 43 (H): HA 5.566 5.566 4.958 0.608 RESID 43 (H): CA 53.931 53.931 55.220 -1.289 RESID 43 (H): CB 37.649 37.649 31.749 5.900 RESID 43 (H): H 8.644 8.644 8.289 0.355 RESID 44 (R): N 122.301 122.301 121.341 0.960 RESID 44 (R): HA 3.970 3.970 4.353 -0.383 RESID 44 (R): CA 58.580 58.580 55.873 2.708 RESID 44 (R): H 8.828 8.828 8.699 0.129 RESID 45 (E): N 126.010 126.010 122.088 3.922 RESID 45 (E): HA 4.417 4.417 4.035 0.382 RESID 45 (E): CA 59.945 59.945 59.504 0.441 RESID 45 (E): CB 29.981 29.981 29.800 0.181 RESID 45 (E): H 7.895 7.895 8.889 -0.994 RESID 46 (E): N 118.177 118.177 119.189 -1.012 RESID 46 (E): HA 4.269 4.269 4.171 0.098 RESID 46 (E): CA 58.726 58.726 58.983 -0.257 RESID 46 (E): CB 27.085 27.085 29.142 -2.058 RESID 46 (E): H 10.765 10.765 8.671 2.094 RESID 47 (I): N 122.543 122.543 119.426 3.117 RESID 47 (I): HA 3.796 3.796 3.922 -0.126 RESID 47 (I): CA 61.102 61.102 61.961 -0.859 RESID 47 (I): CB 35.713 35.713 37.004 -1.290 RESID 47 (I): H 7.197 7.197 7.529 -0.332 RESID 48 (Y): N 122.234 122.234 121.699 0.535 RESID 48 (Y): HA 3.655 3.655 4.033 -0.378 RESID 48 (Y): CA 62.312 62.312 61.788 0.524 RESID 48 (Y): CB 39.249 39.249 38.206 1.043 RESID 48 (Y): H 8.134 8.134 8.314 -0.180 RESID 49 (Q): N 115.293 115.293 117.111 -1.818 RESID 49 (Q): HA 3.856 3.856 4.017 -0.161 RESID 49 (Q): CA 58.599 58.599 57.918 0.681 RESID 49 (Q): CB 28.265 28.265 28.444 -0.179 RESID 49 (Q): H 8.658 8.658 7.790 0.868 RESID 50 (R): N 120.188 120.188 117.044 3.144 RESID 50 (R): HA 3.983 3.983 4.142 -0.159 RESID 50 (R): CA 59.219 59.219 57.543 1.676 RESID 50 (R): CB 30.367 30.367 30.104 0.263 RESID 50 (R): H 7.135 7.135 7.569 -0.434 RESID 51 (I): N 120.791 120.791 118.261 2.530 RESID 51 (I): HA 3.628 3.628 3.905 -0.277 RESID 51 (I): CA 64.528 64.528 63.030 1.498 RESID 51 (I): CB 38.019 38.019 38.532 -0.513 RESID 51 (I): H 7.897 7.897 7.238 0.659 RESID 52 (Q): N 118.963 118.963 118.515 0.448 RESID 52 (Q): HA 3.808 3.808 3.983 -0.175 RESID 52 (Q): CA 57.546 57.546 56.303 1.243 RESID 52 (Q): CB 28.215 28.215 27.492 0.723 RESID 52 (Q): H 7.915 7.915 7.689 0.226 RESID 53 (A): N 120.242 120.242 120.406 -0.164 RESID 53 (A): HA 4.190 4.190 4.203 -0.013 RESID 53 (A): CA 53.069 53.069 52.765 0.304 RESID 53 (A): CB 18.757 18.757 18.806 -0.049 RESID 53 (A): H 7.558 7.558 7.672 -0.114 RESID 54 (G): N 105.982 105.982 104.533 1.449 RESID 54 (G): CA 45.670 45.670 44.928 0.742 RESID 54 (G): H 7.714 7.714 7.740 -0.026 RESID 55 (L): N 120.632 120.632 116.518 4.114 RESID 55 (L): HA 4.320 4.320 5.012 -0.692 RESID 55 (L): CA 55.352 55.352 53.653 1.699 RESID 55 (L): CB 42.303 42.303 42.597 -0.294 RESID 55 (L): H 7.725 7.725 7.789 -0.064 RESID 56 (T): N 113.330 113.330 112.554 0.776 RESID 56 (T): HA 4.258 4.258 4.429 -0.171 RESID 56 (T): CA 61.410 61.410 61.822 -0.412 RESID 56 (T): CB 70.101 70.101 69.782 0.319 RESID 56 (T): H 7.902 7.902 8.322 -0.420 RESID 57 (A): N 127.054 127.054 124.628 2.426 RESID 57 (A): HA 4.475 4.475 4.743 -0.268 RESID 57 (A): CA 50.560 50.560 50.894 -0.334 RESID 57 (A): CB 18.502 18.502 19.367 -0.865 RESID 57 (A): H 8.050 8.050 7.796 0.254 RESID 58 (P): HA 4.269 4.269 4.380 -0.111 RESID 58 (P): CA 63.723 63.723 63.536 0.187 RESID 58 (P): CB 31.907 31.907 32.201 -0.294 N HA C CA CB H RESID 3 (I): 7.859 0.656 ----- -1.085 -1.663 2.319 RESID 4 (L): 0.555 0.147 ----- -1.127 3.066 0.604 RESID 5 (T): 0.671 0.774 ----- -0.948 -0.078 1.195 RESID 6 (R): 2.296 0.136 ----- 0.488 4.782 0.841 RESID 7 (K): 3.924 0.370 ----- -0.772 -0.468 0.161 RESID 8 (V): 0.163 -0.530 ----- 2.390 0.542 -0.875 RESID 9 (G): 1.599 ----- ----- -0.266 ----- -0.055 RESID 10 (E): -0.692 0.091 ----- 1.371 0.909 0.393 RESID 11 (S): -0.521 0.528 ----- 0.684 0.667 0.277 RESID 12 (I): 4.140 -0.219 ----- 0.431 0.079 0.410 RESID 13 (N): 5.531 -0.158 ----- 1.514 -0.316 1.004 RESID 14 (I): 2.362 0.000 ----- -0.091 -3.168 -0.137 RESID 15 (G): 2.306 ----- ----- -0.103 ----- 0.440 RESID 16 (D): -1.764 0.226 ----- 1.007 0.596 0.334 RESID 17 (D): -4.164 -0.100 ----- 0.110 -1.140 0.204 RESID 18 (I): -1.662 0.061 ----- -0.264 -2.130 -0.528 RESID 19 (T): 1.315 0.144 ----- -0.558 -0.528 0.070 RESID 20 (I): 1.228 -0.047 ----- -0.441 -1.525 -0.021 RESID 21 (T): 3.562 -0.205 ----- 0.070 -0.517 0.469 RESID 22 (I): -1.207 -0.448 ----- 0.660 -4.557 -0.377 RESID 23 (L): 0.028 0.234 ----- -0.090 0.286 0.191 RESID 24 (G): 0.619 ----- ----- 0.988 ----- -0.189 RESID 25 (V): 3.742 -0.387 ----- 3.019 0.058 0.097 RESID 26 (S): 3.502 -0.071 ----- -3.418 -0.404 -0.097 RESID 27 (G): 1.073 ----- ----- 0.694 ----- 0.285 RESID 28 (Q): 1.566 -0.235 ----- -0.318 -0.486 0.142 RESID 29 (Q): -3.203 0.247 ----- -1.218 1.802 0.143 RESID 30 (V): 2.254 0.031 ----- -0.877 1.347 0.824 RESID 31 (R): -0.100 0.056 ----- -0.064 0.451 -0.121 RESID 32 (I): 4.463 -0.274 ----- 0.470 -0.772 0.724 RESID 33 (G): 1.665 ----- ----- 0.897 ----- 0.186 RESID 34 (I): 5.014 -0.017 ----- 0.654 -1.470 1.449 RESID 35 (N): 5.473 0.108 ----- -0.471 -0.675 0.184 RESID 36 (A): -2.461 -0.166 ----- -0.202 -1.107 0.037 RESID 37 (P): ----- -0.161 ----- 0.652 0.231 ----- RESID 38 (K): 0.485 -0.301 ----- 1.341 0.216 0.082 RESID 39 (D): -4.911 -0.116 ----- -0.751 -1.252 -0.116 RESID 40 (V): 8.417 -0.496 ----- 2.338 -3.539 0.586 RESID 41 (A): 9.204 -0.412 ----- 1.102 -0.910 0.595 RESID 42 (V): 5.101 0.184 ----- -0.921 0.411 0.010 RESID 43 (H): -5.169 0.608 ----- -1.289 5.900 0.355 RESID 44 (R): 0.960 -0.383 ----- 2.708 ----- 0.129 RESID 45 (E): 3.922 0.382 ----- 0.441 0.181 -0.994 RESID 46 (E): -1.012 0.098 ----- -0.257 -2.058 2.094 RESID 47 (I): 3.117 -0.126 ----- -0.859 -1.290 -0.332 RESID 48 (Y): 0.535 -0.378 ----- 0.524 1.043 -0.180 RESID 49 (Q): -1.818 -0.161 ----- 0.681 -0.179 0.868 RESID 50 (R): 3.144 -0.159 ----- 1.676 0.263 -0.434 RESID 51 (I): 2.530 -0.277 ----- 1.498 -0.513 0.659 RESID 52 (Q): 0.448 -0.175 ----- 1.243 0.723 0.226 RESID 53 (A): -0.164 -0.013 ----- 0.304 -0.049 -0.114 RESID 54 (G): 1.449 ----- ----- 0.742 ----- -0.026 RESID 55 (L): 4.114 -0.692 ----- 1.699 -0.294 -0.064 RESID 56 (T): 0.776 -0.171 ----- -0.412 0.319 -0.420 RESID 57 (A): 2.426 -0.268 ----- -0.334 -0.865 0.254 RESID 58 (P): ----- -0.111 ----- 0.187 -0.294 ----- DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 55 Average Difference: -1.513 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 63 Average Difference: 0.011 +/- 0.338 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: 1.145 ppm Count: 57 Average Difference: -0.272 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 50 Average Difference: 0.182 +/- 1.719 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 55 Average Difference: -0.249 +/- 0.599 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.334 -1.203 RESID 2 (L): HA 4.628 4.628 5.147 -0.519 RESID 2 (L): CA 54.587 54.587 53.881 0.706 RESID 2 (L): CB 42.584 42.584 45.041 -2.457 RESID 2 (L): H 8.398 8.398 8.910 -0.512 RESID 3 (I): N 130.553 130.553 120.723 9.830 RESID 3 (I): HA 5.008 5.008 4.415 0.593 RESID 3 (I): CA 60.327 60.327 60.830 -0.503 RESID 3 (I): CB 38.133 38.133 39.110 -0.977 RESID 3 (I): H 10.460 10.460 8.047 2.413 RESID 4 (L): N 125.358 125.358 124.796 0.562 RESID 4 (L): HA 4.963 4.963 4.729 0.234 RESID 4 (L): CA 52.865 52.865 54.115 -1.250 RESID 4 (L): CB 46.677 46.677 44.339 2.338 RESID 4 (L): H 8.905 8.905 8.181 0.724 RESID 5 (T): N 116.751 116.751 116.658 0.093 RESID 5 (T): HA 5.488 5.488 4.627 0.861 RESID 5 (T): CA 60.717 60.717 61.863 -1.146 RESID 5 (T): CB 69.781 69.781 69.339 0.442 RESID 5 (T): H 9.479 9.479 8.197 1.282 RESID 6 (R): N 124.665 124.665 126.578 -1.913 RESID 6 (R): HA 4.989 4.989 4.495 0.494 RESID 6 (R): CA 55.266 55.266 55.446 -0.180 RESID 6 (R): CB 38.593 38.593 32.469 6.124 RESID 6 (R): H 9.293 9.293 8.431 0.862 RESID 7 (K): N 123.257 123.257 122.301 0.956 RESID 7 (K): HA 5.102 5.102 4.684 0.418 RESID 7 (K): CA 54.238 54.238 54.981 -0.743 RESID 7 (K): CB 34.302 34.302 34.628 -0.326 RESID 7 (K): H 9.412 9.412 8.879 0.533 RESID 8 (V): N 118.052 118.052 118.645 -0.593 RESID 8 (V): HA 3.277 3.277 3.961 -0.684 RESID 8 (V): CA 65.940 65.940 63.413 2.527 RESID 8 (V): CB 31.648 31.648 30.684 0.964 RESID 8 (V): H 7.480 7.480 8.314 -0.834 RESID 9 (G): N 115.983 115.983 116.060 -0.077 RESID 9 (G): CA 44.555 44.555 44.897 -0.342 RESID 9 (G): H 9.192 9.192 9.217 -0.025 RESID 10 (E): N 119.194 119.194 120.134 -0.940 RESID 10 (E): HA 4.886 4.886 4.761 0.125 RESID 10 (E): CA 55.870 55.870 54.678 1.192 RESID 10 (E): CB 33.038 33.038 32.299 0.739 RESID 10 (E): H 8.294 8.294 7.837 0.457 RESID 11 (S): N 112.576 112.576 113.103 -0.527 RESID 11 (S): HA 5.875 5.875 5.305 0.570 RESID 11 (S): CA 58.033 58.033 56.956 1.077 RESID 11 (S): CB 67.006 67.006 66.102 0.904 RESID 11 (S): H 8.651 8.651 8.328 0.323 RESID 12 (I): N 124.514 124.514 119.069 5.445 RESID 12 (I): HA 4.383 4.383 4.478 -0.095 RESID 12 (I): CA 60.041 60.041 60.411 -0.370 RESID 12 (I): CB 42.818 42.818 42.970 -0.152 RESID 12 (I): H 9.266 9.266 8.782 0.484 RESID 13 (N): N 126.280 126.280 120.106 6.174 RESID 13 (N): HA 4.991 4.991 5.141 -0.150 RESID 13 (N): CA 53.546 53.546 52.535 1.011 RESID 13 (N): CB 41.558 41.558 41.580 -0.022 RESID 13 (N): H 9.360 9.360 8.462 0.898 RESID 14 (I): N 123.986 123.986 120.359 3.627 RESID 14 (I): HA 4.439 4.439 4.501 -0.062 RESID 14 (I): CA 60.646 60.646 60.526 0.120 RESID 14 (I): CB 38.509 38.509 41.719 -3.210 RESID 14 (I): H 8.425 8.425 8.314 0.111 RESID 15 (G): N 115.388 115.388 111.725 3.663 RESID 15 (G): CA 46.004 46.004 46.465 -0.461 RESID 15 (G): H 9.067 9.067 8.593 0.474 RESID 16 (D): N 120.794 120.794 121.681 -0.887 RESID 16 (D): HA 4.958 4.958 4.733 0.225 RESID 16 (D): CA 55.353 55.353 54.304 1.049 RESID 16 (D): CB 42.388 42.388 41.452 0.937 RESID 16 (D): H 8.760 8.760 8.281 0.479 RESID 17 (D): N 115.630 115.630 118.911 -3.281 RESID 17 (D): HA 4.748 4.748 4.782 -0.034 RESID 17 (D): CA 54.200 54.200 53.919 0.282 RESID 17 (D): CB 42.610 42.610 43.588 -0.978 RESID 17 (D): H 8.159 8.159 7.880 0.279 RESID 18 (I): N 118.662 118.662 120.285 -1.623 RESID 18 (I): HA 5.229 5.229 5.205 0.024 RESID 18 (I): CA 60.093 60.093 59.981 0.112 RESID 18 (I): CB 39.842 39.842 42.031 -2.189 RESID 18 (I): H 7.168 7.168 7.759 -0.591 RESID 19 (T): N 122.951 122.951 120.983 1.968 RESID 19 (T): HA 5.125 5.125 5.014 0.111 RESID 19 (T): CA 60.957 60.957 61.456 -0.499 RESID 19 (T): CB 71.814 71.814 72.528 -0.714 RESID 19 (T): H 8.929 8.929 8.837 0.092 RESID 20 (I): N 123.522 123.522 121.938 1.584 RESID 20 (I): HA 4.929 4.929 4.899 0.030 RESID 20 (I): CA 58.829 58.829 59.299 -0.470 RESID 20 (I): CB 40.386 40.386 42.128 -1.742 RESID 20 (I): H 8.933 8.933 9.093 -0.160 RESID 21 (T): N 123.651 123.651 119.456 4.195 RESID 21 (T): HA 4.830 4.830 4.919 -0.089 RESID 21 (T): CA 61.581 61.581 61.453 0.128 RESID 21 (T): CB 72.037 72.037 72.226 -0.189 RESID 21 (T): H 9.395 9.395 8.789 0.606 RESID 22 (I): N 125.699 125.699 126.687 -0.988 RESID 22 (I): HA 4.061 4.061 4.524 -0.463 RESID 22 (I): CA 59.160 59.160 58.300 0.860 RESID 22 (I): CB 33.845 33.845 38.155 -4.310 RESID 22 (I): H 8.108 8.108 8.537 -0.429 RESID 23 (L): N 129.578 129.578 128.946 0.632 RESID 23 (L): HA 4.594 4.594 4.284 0.310 RESID 23 (L): CA 56.030 56.030 56.340 -0.310 RESID 23 (L): CB 42.217 42.217 41.834 0.383 RESID 23 (L): H 8.756 8.756 8.414 0.342 RESID 24 (G): N 104.272 104.272 104.159 0.113 RESID 24 (G): CA 45.970 45.970 44.840 1.130 RESID 24 (G): H 7.514 7.514 7.603 -0.089 RESID 25 (V): N 120.134 120.134 116.386 3.748 RESID 25 (V): HA 4.647 4.647 4.995 -0.348 RESID 25 (V): CA 61.531 61.531 58.533 2.998 RESID 25 (V): CB 35.904 35.904 35.824 0.080 RESID 25 (V): H 8.395 8.395 8.237 0.158 RESID 26 (S): N 121.285 121.285 117.603 3.682 RESID 26 (S): HA 4.603 4.603 4.634 -0.031 RESID 26 (S): CA 54.493 54.493 58.211 -3.718 RESID 26 (S): CB 63.660 63.660 63.824 -0.164 RESID 26 (S): H 8.572 8.572 8.781 -0.209 RESID 27 (G): N 118.284 118.284 117.853 0.431 RESID 27 (G): CA 47.497 47.497 46.257 1.240 RESID 27 (G): H 9.023 9.023 8.619 0.404 RESID 28 (Q): N 124.451 124.451 122.882 1.569 RESID 28 (Q): HA 4.279 4.279 4.499 -0.220 RESID 28 (Q): CA 55.059 55.059 55.434 -0.375 RESID 28 (Q): CB 29.318 29.318 29.871 -0.553 RESID 28 (Q): H 8.677 8.677 8.555 0.122 RESID 29 (Q): N 117.498 117.498 120.791 -3.293 RESID 29 (Q): HA 4.634 4.634 4.371 0.263 RESID 29 (Q): CA 55.294 55.294 56.735 -1.441 RESID 29 (Q): CB 31.664 31.664 29.725 1.939 RESID 29 (Q): H 8.008 8.008 7.667 0.341 RESID 30 (V): N 124.525 124.525 122.356 2.169 RESID 30 (V): HA 4.529 4.529 4.447 0.082 RESID 30 (V): CA 60.568 60.568 61.692 -1.124 RESID 30 (V): CB 34.606 34.606 34.261 0.345 RESID 30 (V): H 9.147 9.147 8.403 0.744 RESID 31 (R): N 128.593 128.593 127.805 0.788 RESID 31 (R): HA 4.637 4.637 4.594 0.043 RESID 31 (R): CA 55.501 55.501 55.045 0.456 RESID 31 (R): CB 31.889 31.889 30.512 1.377 RESID 31 (R): H 8.690 8.690 8.596 0.094 RESID 32 (I): N 127.666 127.666 123.049 4.617 RESID 32 (I): HA 4.613 4.613 4.921 -0.308 RESID 32 (I): CA 59.838 59.838 59.395 0.443 RESID 32 (I): CB 41.183 41.183 41.935 -0.752 RESID 32 (I): H 9.114 9.114 8.430 0.684 RESID 33 (G): N 112.830 112.830 111.361 1.469 RESID 33 (G): CA 44.730 44.730 43.876 0.854 RESID 33 (G): H 9.177 9.177 8.985 0.192 RESID 34 (I): N 125.226 125.226 120.293 4.933 RESID 34 (I): HA 4.803 4.803 4.762 0.041 RESID 34 (I): CA 61.001 61.001 60.395 0.606 RESID 34 (I): CB 41.080 41.080 42.536 -1.456 RESID 34 (I): H 9.637 9.637 8.201 1.436 RESID 35 (N): N 129.590 129.590 124.130 5.460 RESID 35 (N): HA 5.094 5.094 4.983 0.111 RESID 35 (N): CA 52.185 52.185 52.720 -0.535 RESID 35 (N): CB 40.108 40.108 40.951 -0.843 RESID 35 (N): H 9.029 9.029 8.844 0.185 RESID 36 (A): N 125.688 125.688 128.123 -2.435 RESID 36 (A): HA 5.063 5.063 5.167 -0.104 RESID 36 (A): CA 49.365 49.365 49.597 -0.232 RESID 36 (A): CB 19.873 19.873 20.993 -1.120 RESID 36 (A): H 8.208 8.208 8.176 0.032 RESID 37 (P): HA 4.415 4.415 4.587 -0.172 RESID 37 (P): CA 62.916 62.916 62.237 0.679 RESID 37 (P): CB 32.477 32.477 32.270 0.207 RESID 38 (K): N 121.103 121.103 120.603 0.500 RESID 38 (K): HA 3.825 3.825 4.163 -0.338 RESID 38 (K): CA 58.927 58.927 57.622 1.305 RESID 38 (K): CB 32.014 32.014 31.871 0.143 RESID 38 (K): H 8.550 8.550 8.541 0.009 RESID 39 (D): N 113.829 113.829 119.134 -5.305 RESID 39 (D): HA 4.374 4.374 4.495 -0.121 RESID 39 (D): CA 54.078 54.078 55.129 -1.051 RESID 39 (D): CB 39.822 39.822 40.973 -1.151 RESID 39 (D): H 8.143 8.143 8.415 -0.272 RESID 40 (V): N 122.624 122.624 114.810 7.814 RESID 40 (V): HA 3.980 3.980 4.455 -0.475 RESID 40 (V): CA 62.040 62.040 59.746 2.294 RESID 40 (V): CB 31.928 31.928 35.017 -3.088 RESID 40 (V): H 8.020 8.020 7.482 0.538 RESID 41 (A): N 133.718 133.718 124.466 9.252 RESID 41 (A): HA 4.474 4.474 4.895 -0.421 RESID 41 (A): CA 52.263 52.263 51.136 1.127 RESID 41 (A): CB 19.155 19.155 20.129 -0.974 RESID 41 (A): H 8.897 8.897 8.302 0.595 RESID 42 (V): N 125.194 125.194 119.981 5.213 RESID 42 (V): HA 4.434 4.434 4.249 0.185 RESID 42 (V): CA 60.771 60.771 61.753 -0.982 RESID 42 (V): CB 33.599 33.599 33.183 0.416 RESID 42 (V): H 7.847 7.847 7.834 0.013 RESID 43 (H): N 118.938 118.938 123.957 -5.019 RESID 43 (H): HA 5.566 5.566 4.924 0.642 RESID 43 (H): CA 53.931 53.931 55.186 -1.255 RESID 43 (H): CB 37.649 37.649 31.809 5.840 RESID 43 (H): H 8.644 8.644 8.333 0.311 RESID 44 (R): N 122.301 122.301 121.673 0.628 RESID 44 (R): HA 3.970 3.970 4.326 -0.356 RESID 44 (R): CA 58.580 58.580 56.106 2.474 RESID 44 (R): H 8.828 8.828 8.662 0.166 RESID 45 (E): N 126.010 126.010 122.627 3.383 RESID 45 (E): HA 4.417 4.417 4.026 0.391 RESID 45 (E): CA 59.945 59.945 59.511 0.434 RESID 45 (E): CB 29.981 29.981 29.621 0.360 RESID 45 (E): H 7.895 7.895 8.954 -1.059 RESID 46 (E): N 118.177 118.177 119.154 -0.977 RESID 46 (E): HA 4.269 4.269 4.160 0.109 RESID 46 (E): CA 58.726 58.726 59.413 -0.687 RESID 46 (E): CB 27.085 27.085 29.379 -2.294 RESID 46 (E): H 10.765 10.765 8.485 2.280 RESID 47 (I): N 122.543 122.543 119.207 3.336 RESID 47 (I): HA 3.796 3.796 3.872 -0.076 RESID 47 (I): CA 61.102 61.102 63.214 -2.111 RESID 47 (I): CB 35.713 35.713 37.638 -1.925 RESID 47 (I): H 7.197 7.197 7.504 -0.307 RESID 48 (Y): N 122.234 122.234 121.560 0.674 RESID 48 (Y): HA 3.655 3.655 3.993 -0.338 RESID 48 (Y): CA 62.312 62.312 61.906 0.406 RESID 48 (Y): CB 39.249 39.249 38.218 1.031 RESID 48 (Y): H 8.134 8.134 8.580 -0.446 RESID 49 (Q): N 115.293 115.293 116.221 -0.928 RESID 49 (Q): HA 3.856 3.856 4.039 -0.183 RESID 49 (Q): CA 58.599 58.599 58.221 0.378 RESID 49 (Q): CB 28.265 28.265 28.548 -0.283 RESID 49 (Q): H 8.658 8.658 7.741 0.917 RESID 50 (R): N 120.188 120.188 117.023 3.165 RESID 50 (R): HA 3.983 3.983 4.164 -0.181 RESID 50 (R): CA 59.219 59.219 57.490 1.728 RESID 50 (R): CB 30.367 30.367 30.169 0.198 RESID 50 (R): H 7.135 7.135 7.534 -0.399 RESID 51 (I): N 120.791 120.791 118.309 2.482 RESID 51 (I): HA 3.628 3.628 3.950 -0.322 RESID 51 (I): CA 64.528 64.528 62.948 1.580 RESID 51 (I): CB 38.019 38.019 38.656 -0.637 RESID 51 (I): H 7.897 7.897 7.217 0.680 RESID 52 (Q): N 118.963 118.963 118.512 0.451 RESID 52 (Q): HA 3.808 3.808 4.001 -0.193 RESID 52 (Q): CA 57.546 57.546 56.155 1.391 RESID 52 (Q): CB 28.215 28.215 27.383 0.832 RESID 52 (Q): H 7.915 7.915 7.720 0.195 RESID 53 (A): N 120.242 120.242 120.607 -0.365 RESID 53 (A): HA 4.190 4.190 4.168 0.022 RESID 53 (A): CA 53.069 53.069 52.917 0.152 RESID 53 (A): CB 18.757 18.757 18.775 -0.018 RESID 53 (A): H 7.558 7.558 7.706 -0.148 RESID 54 (G): N 105.982 105.982 104.218 1.764 RESID 54 (G): CA 45.670 45.670 44.921 0.749 RESID 54 (G): H 7.714 7.714 7.729 -0.015 RESID 55 (L): N 120.632 120.632 116.805 3.827 RESID 55 (L): HA 4.320 4.320 5.029 -0.709 RESID 55 (L): CA 55.352 55.352 53.519 1.833 RESID 55 (L): CB 42.303 42.303 42.785 -0.482 RESID 55 (L): H 7.725 7.725 7.841 -0.116 RESID 56 (T): N 113.330 113.330 112.741 0.589 RESID 56 (T): HA 4.258 4.258 4.423 -0.165 RESID 56 (T): CA 61.410 61.410 61.874 -0.464 RESID 56 (T): CB 70.101 70.101 69.553 0.548 RESID 56 (T): H 7.902 7.902 8.308 -0.406 RESID 57 (A): N 127.054 127.054 124.357 2.697 RESID 57 (A): HA 4.475 4.475 4.710 -0.235 RESID 57 (A): CA 50.560 50.560 50.246 0.314 RESID 57 (A): CB 18.502 18.502 20.203 -1.701 RESID 57 (A): H 8.050 8.050 7.537 0.513 RESID 58 (P): HA 4.269 4.269 4.360 -0.091 RESID 58 (P): CA 63.723 63.723 62.285 1.438 RESID 58 (P): CB 31.907 31.907 32.451 -0.544 N HA C CA CB H RESID 3 (I): 9.830 0.593 ----- -0.503 -0.977 2.413 RESID 4 (L): 0.562 0.234 ----- -1.250 2.338 0.724 RESID 5 (T): 0.093 0.861 ----- -1.146 0.442 1.282 RESID 6 (R): -1.913 0.494 ----- -0.180 6.124 0.862 RESID 7 (K): 0.956 0.418 ----- -0.743 -0.326 0.533 RESID 8 (V): -0.593 -0.684 ----- 2.527 0.964 -0.834 RESID 9 (G): -0.077 ----- ----- -0.342 ----- -0.025 RESID 10 (E): -0.940 0.125 ----- 1.192 0.739 0.457 RESID 11 (S): -0.527 0.570 ----- 1.077 0.904 0.323 RESID 12 (I): 5.445 -0.095 ----- -0.370 -0.152 0.484 RESID 13 (N): 6.174 -0.150 ----- 1.011 -0.022 0.898 RESID 14 (I): 3.627 -0.062 ----- 0.120 -3.210 0.111 RESID 15 (G): 3.663 ----- ----- -0.461 ----- 0.474 RESID 16 (D): -0.887 0.225 ----- 1.049 0.937 0.479 RESID 17 (D): -3.281 -0.034 ----- 0.282 -0.978 0.279 RESID 18 (I): -1.623 0.024 ----- 0.112 -2.189 -0.591 RESID 19 (T): 1.968 0.111 ----- -0.499 -0.714 0.092 RESID 20 (I): 1.584 0.030 ----- -0.470 -1.742 -0.160 RESID 21 (T): 4.195 -0.089 ----- 0.128 -0.189 0.606 RESID 22 (I): -0.988 -0.463 ----- 0.860 -4.310 -0.429 RESID 23 (L): 0.632 0.310 ----- -0.310 0.383 0.342 RESID 24 (G): 0.113 ----- ----- 1.130 ----- -0.089 RESID 25 (V): 3.748 -0.348 ----- 2.998 0.080 0.158 RESID 26 (S): 3.682 -0.031 ----- -3.718 -0.164 -0.209 RESID 27 (G): 0.431 ----- ----- 1.240 ----- 0.404 RESID 28 (Q): 1.569 -0.220 ----- -0.375 -0.553 0.122 RESID 29 (Q): -3.293 0.263 ----- -1.441 1.939 0.341 RESID 30 (V): 2.169 0.082 ----- -1.124 0.345 0.744 RESID 31 (R): 0.788 0.043 ----- 0.456 1.377 0.094 RESID 32 (I): 4.617 -0.308 ----- 0.443 -0.752 0.684 RESID 33 (G): 1.469 ----- ----- 0.854 ----- 0.192 RESID 34 (I): 4.933 0.041 ----- 0.606 -1.456 1.436 RESID 35 (N): 5.460 0.111 ----- -0.535 -0.843 0.185 RESID 36 (A): -2.435 -0.104 ----- -0.232 -1.120 0.032 RESID 37 (P): ----- -0.172 ----- 0.679 0.207 ----- RESID 38 (K): 0.500 -0.338 ----- 1.305 0.143 0.009 RESID 39 (D): -5.305 -0.121 ----- -1.051 -1.151 -0.272 RESID 40 (V): 7.814 -0.475 ----- 2.294 -3.088 0.538 RESID 41 (A): 9.252 -0.421 ----- 1.127 -0.974 0.595 RESID 42 (V): 5.213 0.185 ----- -0.982 0.416 0.013 RESID 43 (H): -5.019 0.642 ----- -1.255 5.840 0.311 RESID 44 (R): 0.628 -0.356 ----- 2.474 ----- 0.166 RESID 45 (E): 3.383 0.391 ----- 0.434 0.360 -1.059 RESID 46 (E): -0.977 0.109 ----- -0.687 -2.294 2.280 RESID 47 (I): 3.336 -0.076 ----- -2.111 -1.925 -0.307 RESID 48 (Y): 0.674 -0.338 ----- 0.406 1.031 -0.446 RESID 49 (Q): -0.928 -0.183 ----- 0.378 -0.283 0.917 RESID 50 (R): 3.165 -0.181 ----- 1.728 0.198 -0.399 RESID 51 (I): 2.482 -0.322 ----- 1.580 -0.637 0.680 RESID 52 (Q): 0.451 -0.193 ----- 1.391 0.832 0.195 RESID 53 (A): -0.365 0.022 ----- 0.152 -0.018 -0.148 RESID 54 (G): 1.764 ----- ----- 0.749 ----- -0.015 RESID 55 (L): 3.827 -0.709 ----- 1.833 -0.482 -0.116 RESID 56 (T): 0.589 -0.165 ----- -0.464 0.548 -0.406 RESID 57 (A): 2.697 -0.235 ----- 0.314 -1.701 0.513 RESID 58 (P): ----- -0.091 ----- 1.438 -0.544 ----- DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 55 Average Difference: -1.511 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 63 Average Difference: -0.001 +/- 0.357 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: 1.227 ppm Count: 57 Average Difference: -0.260 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.810 ppm Count: 50 Average Difference: 0.182 +/- 1.819 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 55 Average Difference: -0.272 +/- 0.636 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.842 -1.711 RESID 2 (L): HA 4.628 4.628 5.151 -0.523 RESID 2 (L): CA 54.587 54.587 53.864 0.723 RESID 2 (L): CB 42.584 42.584 44.920 -2.336 RESID 2 (L): H 8.398 8.398 8.913 -0.515 RESID 3 (I): N 130.553 130.553 120.938 9.615 RESID 3 (I): HA 5.008 5.008 4.419 0.589 RESID 3 (I): CA 60.327 60.327 60.789 -0.462 RESID 3 (I): CB 38.133 38.133 39.076 -0.943 RESID 3 (I): H 10.460 10.460 8.055 2.405 RESID 4 (L): N 125.358 125.358 125.104 0.254 RESID 4 (L): HA 4.963 4.963 4.726 0.237 RESID 4 (L): CA 52.865 52.865 54.238 -1.373 RESID 4 (L): CB 46.677 46.677 44.310 2.367 RESID 4 (L): H 8.905 8.905 8.188 0.717 RESID 5 (T): N 116.751 116.751 116.731 0.020 RESID 5 (T): HA 5.488 5.488 4.603 0.885 RESID 5 (T): CA 60.717 60.717 61.910 -1.193 RESID 5 (T): CB 69.781 69.781 69.231 0.550 RESID 5 (T): H 9.479 9.479 8.177 1.302 RESID 6 (R): N 124.665 124.665 125.553 -0.888 RESID 6 (R): HA 4.989 4.989 4.533 0.456 RESID 6 (R): CA 55.266 55.266 55.441 -0.175 RESID 6 (R): CB 38.593 38.593 32.313 6.280 RESID 6 (R): H 9.293 9.293 8.349 0.944 RESID 7 (K): N 123.257 123.257 121.769 1.488 RESID 7 (K): HA 5.102 5.102 4.672 0.430 RESID 7 (K): CA 54.238 54.238 54.952 -0.714 RESID 7 (K): CB 34.302 34.302 34.622 -0.320 RESID 7 (K): H 9.412 9.412 9.125 0.287 RESID 8 (V): N 118.052 118.052 117.979 0.073 RESID 8 (V): HA 3.277 3.277 4.088 -0.811 RESID 8 (V): CA 65.940 65.940 63.178 2.763 RESID 8 (V): CB 31.648 31.648 31.174 0.474 RESID 8 (V): H 7.480 7.480 8.286 -0.806 RESID 9 (G): N 115.983 115.983 114.586 1.397 RESID 9 (G): CA 44.555 44.555 44.915 -0.360 RESID 9 (G): H 9.192 9.192 9.161 0.031 RESID 10 (E): N 119.194 119.194 120.038 -0.844 RESID 10 (E): HA 4.886 4.886 4.756 0.130 RESID 10 (E): CA 55.870 55.870 54.636 1.234 RESID 10 (E): CB 33.038 33.038 32.273 0.765 RESID 10 (E): H 8.294 8.294 7.824 0.470 RESID 11 (S): N 112.576 112.576 113.105 -0.529 RESID 11 (S): HA 5.875 5.875 5.217 0.658 RESID 11 (S): CA 58.033 58.033 56.986 1.047 RESID 11 (S): CB 67.006 67.006 66.117 0.889 RESID 11 (S): H 8.651 8.651 8.310 0.341 RESID 12 (I): N 124.514 124.514 119.489 5.025 RESID 12 (I): HA 4.383 4.383 4.529 -0.146 RESID 12 (I): CA 60.041 60.041 60.094 -0.053 RESID 12 (I): CB 42.818 42.818 42.730 0.089 RESID 12 (I): H 9.266 9.266 8.761 0.505 RESID 13 (N): N 126.280 126.280 119.832 6.448 RESID 13 (N): HA 4.991 4.991 5.011 -0.020 RESID 13 (N): CA 53.546 53.546 52.580 0.966 RESID 13 (N): CB 41.558 41.558 41.657 -0.099 RESID 13 (N): H 9.360 9.360 8.439 0.921 RESID 14 (I): N 123.986 123.986 120.369 3.617 RESID 14 (I): HA 4.439 4.439 4.489 -0.050 RESID 14 (I): CA 60.646 60.646 60.565 0.081 RESID 14 (I): CB 38.509 38.509 41.779 -3.270 RESID 14 (I): H 8.425 8.425 8.345 0.080 RESID 15 (G): N 115.388 115.388 112.257 3.131 RESID 15 (G): CA 46.004 46.004 46.181 -0.177 RESID 15 (G): H 9.067 9.067 8.582 0.485 RESID 16 (D): N 120.794 120.794 120.912 -0.118 RESID 16 (D): HA 4.958 4.958 4.696 0.262 RESID 16 (D): CA 55.353 55.353 54.144 1.209 RESID 16 (D): CB 42.388 42.388 41.406 0.982 RESID 16 (D): H 8.760 8.760 8.344 0.416 RESID 17 (D): N 115.630 115.630 119.871 -4.241 RESID 17 (D): HA 4.748 4.748 4.857 -0.109 RESID 17 (D): CA 54.200 54.200 53.943 0.257 RESID 17 (D): CB 42.610 42.610 43.821 -1.211 RESID 17 (D): H 8.159 8.159 7.923 0.236 RESID 18 (I): N 118.662 118.662 120.252 -1.590 RESID 18 (I): HA 5.229 5.229 5.281 -0.052 RESID 18 (I): CA 60.093 60.093 59.881 0.212 RESID 18 (I): CB 39.842 39.842 42.081 -2.239 RESID 18 (I): H 7.168 7.168 7.734 -0.566 RESID 19 (T): N 122.951 122.951 120.669 2.282 RESID 19 (T): HA 5.125 5.125 4.978 0.147 RESID 19 (T): CA 60.957 60.957 61.465 -0.508 RESID 19 (T): CB 71.814 71.814 72.532 -0.718 RESID 19 (T): H 8.929 8.929 8.776 0.153 RESID 20 (I): N 123.522 123.522 122.019 1.503 RESID 20 (I): HA 4.929 4.929 4.982 -0.053 RESID 20 (I): CA 58.829 58.829 59.113 -0.284 RESID 20 (I): CB 40.386 40.386 41.891 -1.504 RESID 20 (I): H 8.933 8.933 9.181 -0.248 RESID 21 (T): N 123.651 123.651 119.939 3.712 RESID 21 (T): HA 4.830 4.830 4.958 -0.128 RESID 21 (T): CA 61.581 61.581 61.769 -0.188 RESID 21 (T): CB 72.037 72.037 72.418 -0.381 RESID 21 (T): H 9.395 9.395 8.831 0.564 RESID 22 (I): N 125.699 125.699 125.847 -0.148 RESID 22 (I): HA 4.061 4.061 4.749 -0.688 RESID 22 (I): CA 59.160 59.160 58.318 0.842 RESID 22 (I): CB 33.845 33.845 38.421 -4.576 RESID 22 (I): H 8.108 8.108 8.309 -0.201 RESID 23 (L): N 129.578 129.578 128.348 1.230 RESID 23 (L): HA 4.594 4.594 4.359 0.235 RESID 23 (L): CA 56.030 56.030 56.121 -0.091 RESID 23 (L): CB 42.217 42.217 41.792 0.425 RESID 23 (L): H 8.756 8.756 8.503 0.253 RESID 24 (G): N 104.272 104.272 103.550 0.722 RESID 24 (G): CA 45.970 45.970 44.982 0.988 RESID 24 (G): H 7.514 7.514 7.683 -0.169 RESID 25 (V): N 120.134 120.134 116.526 3.608 RESID 25 (V): HA 4.647 4.647 5.040 -0.393 RESID 25 (V): CA 61.531 61.531 58.482 3.049 RESID 25 (V): CB 35.904 35.904 35.855 0.049 RESID 25 (V): H 8.395 8.395 8.300 0.095 RESID 26 (S): N 121.285 121.285 117.970 3.315 RESID 26 (S): HA 4.603 4.603 4.669 -0.066 RESID 26 (S): CA 54.493 54.493 57.958 -3.465 RESID 26 (S): CB 63.660 63.660 64.000 -0.340 RESID 26 (S): H 8.572 8.572 8.789 -0.217 RESID 27 (G): N 118.284 118.284 117.197 1.087 RESID 27 (G): CA 47.497 47.497 46.636 0.861 RESID 27 (G): H 9.023 9.023 8.718 0.305 RESID 28 (Q): N 124.451 124.451 122.753 1.698 RESID 28 (Q): HA 4.279 4.279 4.488 -0.209 RESID 28 (Q): CA 55.059 55.059 55.454 -0.395 RESID 28 (Q): CB 29.318 29.318 30.060 -0.742 RESID 28 (Q): H 8.677 8.677 8.537 0.140 RESID 29 (Q): N 117.498 117.498 120.865 -3.367 RESID 29 (Q): HA 4.634 4.634 4.390 0.244 RESID 29 (Q): CA 55.294 55.294 56.688 -1.394 RESID 29 (Q): CB 31.664 31.664 29.822 1.842 RESID 29 (Q): H 8.008 8.008 7.721 0.287 RESID 30 (V): N 124.525 124.525 122.548 1.977 RESID 30 (V): HA 4.529 4.529 4.443 0.086 RESID 30 (V): CA 60.568 60.568 61.677 -1.109 RESID 30 (V): CB 34.606 34.606 34.111 0.495 RESID 30 (V): H 9.147 9.147 8.401 0.746 RESID 31 (R): N 128.593 128.593 127.964 0.629 RESID 31 (R): HA 4.637 4.637 4.622 0.015 RESID 31 (R): CA 55.501 55.501 54.681 0.820 RESID 31 (R): CB 31.889 31.889 30.615 1.274 RESID 31 (R): H 8.690 8.690 8.776 -0.086 RESID 32 (I): N 127.666 127.666 123.116 4.550 RESID 32 (I): HA 4.613 4.613 4.887 -0.274 RESID 32 (I): CA 59.838 59.838 59.364 0.474 RESID 32 (I): CB 41.183 41.183 42.041 -0.858 RESID 32 (I): H 9.114 9.114 8.435 0.679 RESID 33 (G): N 112.830 112.830 111.348 1.482 RESID 33 (G): CA 44.730 44.730 43.749 0.981 RESID 33 (G): H 9.177 9.177 8.919 0.258 RESID 34 (I): N 125.226 125.226 120.494 4.732 RESID 34 (I): HA 4.803 4.803 4.752 0.051 RESID 34 (I): CA 61.001 61.001 60.407 0.594 RESID 34 (I): CB 41.080 41.080 42.375 -1.295 RESID 34 (I): H 9.637 9.637 8.197 1.440 RESID 35 (N): N 129.590 129.590 124.576 5.014 RESID 35 (N): HA 5.094 5.094 4.983 0.111 RESID 35 (N): CA 52.185 52.185 52.698 -0.513 RESID 35 (N): CB 40.108 40.108 40.875 -0.767 RESID 35 (N): H 9.029 9.029 8.763 0.266 RESID 36 (A): N 125.688 125.688 128.038 -2.350 RESID 36 (A): HA 5.063 5.063 5.233 -0.170 RESID 36 (A): CA 49.365 49.365 49.514 -0.148 RESID 36 (A): CB 19.873 19.873 21.023 -1.150 RESID 36 (A): H 8.208 8.208 8.163 0.045 RESID 37 (P): HA 4.415 4.415 4.554 -0.139 RESID 37 (P): CA 62.916 62.916 62.201 0.715 RESID 37 (P): CB 32.477 32.477 32.467 0.011 RESID 38 (K): N 121.103 121.103 120.524 0.579 RESID 38 (K): HA 3.825 3.825 4.121 -0.296 RESID 38 (K): CA 58.927 58.927 57.653 1.274 RESID 38 (K): CB 32.014 32.014 31.793 0.221 RESID 38 (K): H 8.550 8.550 8.472 0.078 RESID 39 (D): N 113.829 113.829 118.726 -4.897 RESID 39 (D): HA 4.374 4.374 4.500 -0.126 RESID 39 (D): CA 54.078 54.078 54.769 -0.691 RESID 39 (D): CB 39.822 39.822 41.088 -1.266 RESID 39 (D): H 8.143 8.143 8.253 -0.110 RESID 40 (V): N 122.624 122.624 114.393 8.231 RESID 40 (V): HA 3.980 3.980 4.469 -0.489 RESID 40 (V): CA 62.040 62.040 59.705 2.335 RESID 40 (V): CB 31.928 31.928 35.400 -3.472 RESID 40 (V): H 8.020 8.020 7.438 0.582 RESID 41 (A): N 133.718 133.718 124.239 9.479 RESID 41 (A): HA 4.474 4.474 4.928 -0.454 RESID 41 (A): CA 52.263 52.263 50.965 1.298 RESID 41 (A): CB 19.155 19.155 20.018 -0.863 RESID 41 (A): H 8.897 8.897 8.329 0.568 RESID 42 (V): N 125.194 125.194 119.979 5.215 RESID 42 (V): HA 4.434 4.434 4.297 0.137 RESID 42 (V): CA 60.771 60.771 61.410 -0.639 RESID 42 (V): CB 33.599 33.599 33.083 0.516 RESID 42 (V): H 7.847 7.847 7.920 -0.073 RESID 43 (H): N 118.938 118.938 123.899 -4.961 RESID 43 (H): HA 5.566 5.566 4.913 0.653 RESID 43 (H): CA 53.931 53.931 55.241 -1.310 RESID 43 (H): CB 37.649 37.649 31.859 5.790 RESID 43 (H): H 8.644 8.644 8.385 0.259 RESID 44 (R): N 122.301 122.301 121.267 1.034 RESID 44 (R): HA 3.970 3.970 4.362 -0.392 RESID 44 (R): CA 58.580 58.580 55.819 2.761 RESID 44 (R): H 8.828 8.828 8.700 0.128 RESID 45 (E): N 126.010 126.010 122.089 3.921 RESID 45 (E): HA 4.417 4.417 4.045 0.372 RESID 45 (E): CA 59.945 59.945 59.487 0.458 RESID 45 (E): CB 29.981 29.981 29.685 0.296 RESID 45 (E): H 7.895 7.895 8.892 -0.997 RESID 46 (E): N 118.177 118.177 117.672 0.505 RESID 46 (E): HA 4.269 4.269 4.179 0.090 RESID 46 (E): CA 58.726 58.726 58.839 -0.113 RESID 46 (E): CB 27.085 27.085 29.351 -2.266 RESID 46 (E): H 10.765 10.765 8.538 2.227 RESID 47 (I): N 122.543 122.543 118.443 4.100 RESID 47 (I): HA 3.796 3.796 4.035 -0.239 RESID 47 (I): CA 61.102 61.102 61.920 -0.818 RESID 47 (I): CB 35.713 35.713 38.644 -2.931 RESID 47 (I): H 7.197 7.197 7.575 -0.378 RESID 48 (Y): N 122.234 122.234 122.325 -0.091 RESID 48 (Y): HA 3.655 3.655 3.975 -0.320 RESID 48 (Y): CA 62.312 62.312 62.065 0.247 RESID 48 (Y): CB 39.249 39.249 38.239 1.010 RESID 48 (Y): H 8.134 8.134 8.602 -0.468 RESID 49 (Q): N 115.293 115.293 116.311 -1.018 RESID 49 (Q): HA 3.856 3.856 4.031 -0.175 RESID 49 (Q): CA 58.599 58.599 58.278 0.321 RESID 49 (Q): CB 28.265 28.265 28.484 -0.219 RESID 49 (Q): H 8.658 8.658 8.034 0.624 RESID 50 (R): N 120.188 120.188 116.678 3.510 RESID 50 (R): HA 3.983 3.983 4.168 -0.185 RESID 50 (R): CA 59.219 59.219 57.383 1.836 RESID 50 (R): CB 30.367 30.367 30.193 0.174 RESID 50 (R): H 7.135 7.135 7.611 -0.476 RESID 51 (I): N 120.791 120.791 117.954 2.837 RESID 51 (I): HA 3.628 3.628 3.929 -0.301 RESID 51 (I): CA 64.528 64.528 62.846 1.682 RESID 51 (I): CB 38.019 38.019 38.650 -0.631 RESID 51 (I): H 7.897 7.897 7.236 0.661 RESID 52 (Q): N 118.963 118.963 118.543 0.420 RESID 52 (Q): HA 3.808 3.808 3.998 -0.190 RESID 52 (Q): CA 57.546 57.546 56.193 1.353 RESID 52 (Q): CB 28.215 28.215 27.425 0.790 RESID 52 (Q): H 7.915 7.915 7.628 0.287 RESID 53 (A): N 120.242 120.242 120.514 -0.272 RESID 53 (A): HA 4.190 4.190 4.178 0.012 RESID 53 (A): CA 53.069 53.069 52.857 0.212 RESID 53 (A): CB 18.757 18.757 18.779 -0.022 RESID 53 (A): H 7.558 7.558 7.718 -0.160 RESID 54 (G): N 105.982 105.982 104.219 1.763 RESID 54 (G): CA 45.670 45.670 44.929 0.740 RESID 54 (G): H 7.714 7.714 7.737 -0.023 RESID 55 (L): N 120.632 120.632 116.856 3.776 RESID 55 (L): HA 4.320 4.320 5.024 -0.704 RESID 55 (L): CA 55.352 55.352 53.752 1.601 RESID 55 (L): CB 42.303 42.303 42.759 -0.456 RESID 55 (L): H 7.725 7.725 7.794 -0.069 RESID 56 (T): N 113.330 113.330 112.500 0.830 RESID 56 (T): HA 4.258 4.258 4.385 -0.127 RESID 56 (T): CA 61.410 61.410 62.017 -0.607 RESID 56 (T): CB 70.101 70.101 69.476 0.625 RESID 56 (T): H 7.902 7.902 8.217 -0.315 RESID 57 (A): N 127.054 127.054 124.360 2.694 RESID 57 (A): HA 4.475 4.475 4.691 -0.216 RESID 57 (A): CA 50.560 50.560 50.517 0.043 RESID 57 (A): CB 18.502 18.502 19.945 -1.443 RESID 57 (A): H 8.050 8.050 7.679 0.371 RESID 58 (P): HA 4.269 4.269 4.416 -0.147 RESID 58 (P): CA 63.723 63.723 62.768 0.955 RESID 58 (P): CB 31.907 31.907 32.495 -0.588 N HA C CA CB H RESID 3 (I): 9.615 0.589 ----- -0.462 -0.943 2.405 RESID 4 (L): 0.254 0.237 ----- -1.373 2.367 0.717 RESID 5 (T): 0.020 0.885 ----- -1.193 0.550 1.302 RESID 6 (R): -0.888 0.456 ----- -0.175 6.280 0.944 RESID 7 (K): 1.488 0.430 ----- -0.714 -0.320 0.287 RESID 8 (V): 0.073 -0.811 ----- 2.763 0.474 -0.806 RESID 9 (G): 1.397 ----- ----- -0.360 ----- 0.031 RESID 10 (E): -0.844 0.130 ----- 1.234 0.765 0.470 RESID 11 (S): -0.529 0.658 ----- 1.047 0.889 0.341 RESID 12 (I): 5.025 -0.146 ----- -0.053 0.089 0.505 RESID 13 (N): 6.448 -0.020 ----- 0.966 -0.099 0.921 RESID 14 (I): 3.617 -0.050 ----- 0.081 -3.270 0.080 RESID 15 (G): 3.131 ----- ----- -0.177 ----- 0.485 RESID 16 (D): -0.118 0.262 ----- 1.209 0.982 0.416 RESID 17 (D): -4.241 -0.109 ----- 0.257 -1.211 0.236 RESID 18 (I): -1.590 -0.052 ----- 0.212 -2.239 -0.566 RESID 19 (T): 2.282 0.147 ----- -0.508 -0.718 0.153 RESID 20 (I): 1.503 -0.053 ----- -0.284 -1.504 -0.248 RESID 21 (T): 3.712 -0.128 ----- -0.188 -0.381 0.564 RESID 22 (I): -0.148 -0.688 ----- 0.842 -4.576 -0.201 RESID 23 (L): 1.230 0.235 ----- -0.091 0.425 0.253 RESID 24 (G): 0.722 ----- ----- 0.988 ----- -0.169 RESID 25 (V): 3.608 -0.393 ----- 3.049 0.049 0.095 RESID 26 (S): 3.315 -0.066 ----- -3.465 -0.340 -0.217 RESID 27 (G): 1.087 ----- ----- 0.861 ----- 0.305 RESID 28 (Q): 1.698 -0.209 ----- -0.395 -0.742 0.140 RESID 29 (Q): -3.367 0.244 ----- -1.394 1.842 0.287 RESID 30 (V): 1.977 0.086 ----- -1.109 0.495 0.746 RESID 31 (R): 0.629 0.015 ----- 0.820 1.274 -0.086 RESID 32 (I): 4.550 -0.274 ----- 0.474 -0.858 0.679 RESID 33 (G): 1.482 ----- ----- 0.981 ----- 0.258 RESID 34 (I): 4.732 0.051 ----- 0.594 -1.295 1.440 RESID 35 (N): 5.014 0.111 ----- -0.513 -0.767 0.266 RESID 36 (A): -2.350 -0.170 ----- -0.148 -1.150 0.045 RESID 37 (P): ----- -0.139 ----- 0.715 0.011 ----- RESID 38 (K): 0.579 -0.296 ----- 1.274 0.221 0.078 RESID 39 (D): -4.897 -0.126 ----- -0.691 -1.266 -0.110 RESID 40 (V): 8.231 -0.489 ----- 2.335 -3.472 0.582 RESID 41 (A): 9.479 -0.454 ----- 1.298 -0.863 0.568 RESID 42 (V): 5.215 0.137 ----- -0.639 0.516 -0.073 RESID 43 (H): -4.961 0.653 ----- -1.310 5.790 0.259 RESID 44 (R): 1.034 -0.392 ----- 2.761 ----- 0.128 RESID 45 (E): 3.921 0.372 ----- 0.458 0.296 -0.997 RESID 46 (E): 0.505 0.090 ----- -0.113 -2.266 2.227 RESID 47 (I): 4.100 -0.239 ----- -0.818 -2.931 -0.378 RESID 48 (Y): -0.091 -0.320 ----- 0.247 1.010 -0.468 RESID 49 (Q): -1.018 -0.175 ----- 0.321 -0.219 0.624 RESID 50 (R): 3.510 -0.185 ----- 1.836 0.174 -0.476 RESID 51 (I): 2.837 -0.301 ----- 1.682 -0.631 0.661 RESID 52 (Q): 0.420 -0.190 ----- 1.353 0.790 0.287 RESID 53 (A): -0.272 0.012 ----- 0.212 -0.022 -0.160 RESID 54 (G): 1.763 ----- ----- 0.740 ----- -0.023 RESID 55 (L): 3.776 -0.704 ----- 1.601 -0.456 -0.069 RESID 56 (T): 0.830 -0.127 ----- -0.607 0.625 -0.315 RESID 57 (A): 2.694 -0.216 ----- 0.043 -1.443 0.371 RESID 58 (P): ----- -0.147 ----- 0.955 -0.588 ----- DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 55 Average Difference: -1.645 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 63 Average Difference: 0.011 +/- 0.369 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: 1.188 ppm Count: 57 Average Difference: -0.318 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.860 ppm Count: 50 Average Difference: 0.220 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 55 Average Difference: -0.260 +/- 0.622 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 124.758 -0.627 RESID 2 (L): HA 4.628 4.628 4.903 -0.275 RESID 2 (L): CA 54.587 54.587 54.177 0.410 RESID 2 (L): CB 42.584 42.584 44.580 -1.996 RESID 2 (L): H 8.398 8.398 8.282 0.116 RESID 3 (I): N 130.553 130.553 122.185 8.368 RESID 3 (I): HA 5.008 5.008 4.426 0.582 RESID 3 (I): CA 60.327 60.327 60.881 -0.554 RESID 3 (I): CB 38.133 38.133 39.138 -1.005 RESID 3 (I): H 10.460 10.460 8.307 2.153 RESID 4 (L): N 125.358 125.358 124.359 0.999 RESID 4 (L): HA 4.963 4.963 4.745 0.218 RESID 4 (L): CA 52.865 52.865 53.957 -1.092 RESID 4 (L): CB 46.677 46.677 43.683 2.994 RESID 4 (L): H 8.905 8.905 8.122 0.783 RESID 5 (T): N 116.751 116.751 115.868 0.883 RESID 5 (T): HA 5.488 5.488 4.696 0.792 RESID 5 (T): CA 60.717 60.717 61.828 -1.111 RESID 5 (T): CB 69.781 69.781 69.611 0.170 RESID 5 (T): H 9.479 9.479 8.236 1.243 RESID 6 (R): N 124.665 124.665 122.856 1.809 RESID 6 (R): HA 4.989 4.989 4.517 0.472 RESID 6 (R): CA 55.266 55.266 55.575 -0.309 RESID 6 (R): CB 38.593 38.593 31.965 6.628 RESID 6 (R): H 9.293 9.293 8.366 0.927 RESID 7 (K): N 123.257 123.257 124.447 -1.190 RESID 7 (K): HA 5.102 5.102 4.718 0.384 RESID 7 (K): CA 54.238 54.238 55.150 -0.912 RESID 7 (K): CB 34.302 34.302 34.295 0.007 RESID 7 (K): H 9.412 9.412 8.320 1.092 RESID 8 (V): N 118.052 118.052 118.596 -0.544 RESID 8 (V): HA 3.277 3.277 3.787 -0.510 RESID 8 (V): CA 65.940 65.940 63.315 2.625 RESID 8 (V): CB 31.648 31.648 30.990 0.658 RESID 8 (V): H 7.480 7.480 8.261 -0.781 RESID 9 (G): N 115.983 115.983 115.656 0.327 RESID 9 (G): CA 44.555 44.555 45.035 -0.480 RESID 9 (G): H 9.192 9.192 9.189 0.003 RESID 10 (E): N 119.194 119.194 120.298 -1.104 RESID 10 (E): HA 4.886 4.886 4.834 0.052 RESID 10 (E): CA 55.870 55.870 54.221 1.649 RESID 10 (E): CB 33.038 33.038 32.325 0.713 RESID 10 (E): H 8.294 8.294 7.821 0.473 RESID 11 (S): N 112.576 112.576 113.402 -0.826 RESID 11 (S): HA 5.875 5.875 5.262 0.613 RESID 11 (S): CA 58.033 58.033 56.894 1.139 RESID 11 (S): CB 67.006 67.006 66.174 0.831 RESID 11 (S): H 8.651 8.651 8.361 0.290 RESID 12 (I): N 124.514 124.514 119.808 4.706 RESID 12 (I): HA 4.383 4.383 4.514 -0.131 RESID 12 (I): CA 60.041 60.041 60.040 0.001 RESID 12 (I): CB 42.818 42.818 42.927 -0.109 RESID 12 (I): H 9.266 9.266 8.746 0.520 RESID 13 (N): N 126.280 126.280 120.621 5.659 RESID 13 (N): HA 4.991 4.991 5.088 -0.097 RESID 13 (N): CA 53.546 53.546 52.505 1.041 RESID 13 (N): CB 41.558 41.558 41.593 -0.035 RESID 13 (N): H 9.360 9.360 8.470 0.890 RESID 14 (I): N 123.986 123.986 120.680 3.306 RESID 14 (I): HA 4.439 4.439 4.482 -0.043 RESID 14 (I): CA 60.646 60.646 60.600 0.046 RESID 14 (I): CB 38.509 38.509 41.686 -3.177 RESID 14 (I): H 8.425 8.425 8.503 -0.078 RESID 15 (G): N 115.388 115.388 112.796 2.592 RESID 15 (G): CA 46.004 46.004 46.206 -0.202 RESID 15 (G): H 9.067 9.067 8.589 0.478 RESID 16 (D): N 120.794 120.794 120.898 -0.104 RESID 16 (D): HA 4.958 4.958 4.692 0.266 RESID 16 (D): CA 55.353 55.353 54.138 1.215 RESID 16 (D): CB 42.388 42.388 41.427 0.961 RESID 16 (D): H 8.760 8.760 8.349 0.411 RESID 17 (D): N 115.630 115.630 119.911 -4.281 RESID 17 (D): HA 4.748 4.748 4.865 -0.117 RESID 17 (D): CA 54.200 54.200 53.945 0.255 RESID 17 (D): CB 42.610 42.610 43.814 -1.204 RESID 17 (D): H 8.159 8.159 7.961 0.198 RESID 18 (I): N 118.662 118.662 120.207 -1.545 RESID 18 (I): HA 5.229 5.229 5.293 -0.064 RESID 18 (I): CA 60.093 60.093 60.250 -0.157 RESID 18 (I): CB 39.842 39.842 42.008 -2.166 RESID 18 (I): H 7.168 7.168 7.703 -0.535 RESID 19 (T): N 122.951 122.951 121.086 1.865 RESID 19 (T): HA 5.125 5.125 4.992 0.133 RESID 19 (T): CA 60.957 60.957 61.446 -0.489 RESID 19 (T): CB 71.814 71.814 72.272 -0.458 RESID 19 (T): H 8.929 8.929 8.694 0.235 RESID 20 (I): N 123.522 123.522 121.730 1.792 RESID 20 (I): HA 4.929 4.929 4.959 -0.030 RESID 20 (I): CA 58.829 58.829 59.053 -0.225 RESID 20 (I): CB 40.386 40.386 41.809 -1.423 RESID 20 (I): H 8.933 8.933 9.163 -0.230 RESID 21 (T): N 123.651 123.651 121.579 2.072 RESID 21 (T): HA 4.830 4.830 4.875 -0.045 RESID 21 (T): CA 61.581 61.581 61.972 -0.391 RESID 21 (T): CB 72.037 72.037 71.295 0.742 RESID 21 (T): H 9.395 9.395 8.889 0.506 RESID 22 (I): N 125.699 125.699 128.532 -2.833 RESID 22 (I): HA 4.061 4.061 4.275 -0.214 RESID 22 (I): CA 59.160 59.160 59.264 -0.104 RESID 22 (I): CB 33.845 33.845 38.087 -4.242 RESID 22 (I): H 8.108 8.108 8.310 -0.202 RESID 23 (L): N 129.578 129.578 129.363 0.215 RESID 23 (L): HA 4.594 4.594 4.319 0.275 RESID 23 (L): CA 56.030 56.030 56.050 -0.020 RESID 23 (L): CB 42.217 42.217 41.929 0.288 RESID 23 (L): H 8.756 8.756 8.574 0.182 RESID 24 (G): N 104.272 104.272 104.650 -0.378 RESID 24 (G): CA 45.970 45.970 44.757 1.213 RESID 24 (G): H 7.514 7.514 7.610 -0.096 RESID 25 (V): N 120.134 120.134 115.411 4.723 RESID 25 (V): HA 4.647 4.647 4.990 -0.343 RESID 25 (V): CA 61.531 61.531 58.843 2.688 RESID 25 (V): CB 35.904 35.904 35.923 -0.019 RESID 25 (V): H 8.395 8.395 8.335 0.060 RESID 26 (S): N 121.285 121.285 117.787 3.498 RESID 26 (S): HA 4.603 4.603 4.660 -0.057 RESID 26 (S): CA 54.493 54.493 57.788 -3.295 RESID 26 (S): CB 63.660 63.660 63.624 0.036 RESID 26 (S): H 8.572 8.572 8.796 -0.224 RESID 27 (G): N 118.284 118.284 117.203 1.081 RESID 27 (G): CA 47.497 47.497 46.450 1.047 RESID 27 (G): H 9.023 9.023 8.661 0.362 RESID 28 (Q): N 124.451 124.451 123.024 1.427 RESID 28 (Q): HA 4.279 4.279 4.503 -0.224 RESID 28 (Q): CA 55.059 55.059 55.546 -0.487 RESID 28 (Q): CB 29.318 29.318 29.563 -0.245 RESID 28 (Q): H 8.677 8.677 8.478 0.199 RESID 29 (Q): N 117.498 117.498 120.806 -3.308 RESID 29 (Q): HA 4.634 4.634 4.382 0.252 RESID 29 (Q): CA 55.294 55.294 56.240 -0.946 RESID 29 (Q): CB 31.664 31.664 29.699 1.965 RESID 29 (Q): H 8.008 8.008 7.695 0.313 RESID 30 (V): N 124.525 124.525 122.444 2.081 RESID 30 (V): HA 4.529 4.529 4.503 0.026 RESID 30 (V): CA 60.568 60.568 61.521 -0.953 RESID 30 (V): CB 34.606 34.606 33.806 0.799 RESID 30 (V): H 9.147 9.147 8.454 0.693 RESID 31 (R): N 128.593 128.593 128.892 -0.299 RESID 31 (R): HA 4.637 4.637 4.526 0.111 RESID 31 (R): CA 55.501 55.501 55.498 0.003 RESID 31 (R): CB 31.889 31.889 31.329 0.560 RESID 31 (R): H 8.690 8.690 8.704 -0.014 RESID 32 (I): N 127.666 127.666 122.739 4.927 RESID 32 (I): HA 4.613 4.613 4.955 -0.342 RESID 32 (I): CA 59.838 59.838 59.366 0.472 RESID 32 (I): CB 41.183 41.183 42.367 -1.184 RESID 32 (I): H 9.114 9.114 8.373 0.741 RESID 33 (G): N 112.830 112.830 110.907 1.923 RESID 33 (G): CA 44.730 44.730 43.666 1.064 RESID 33 (G): H 9.177 9.177 8.945 0.232 RESID 34 (I): N 125.226 125.226 119.917 5.309 RESID 34 (I): HA 4.803 4.803 4.777 0.026 RESID 34 (I): CA 61.001 61.001 60.372 0.629 RESID 34 (I): CB 41.080 41.080 42.451 -1.371 RESID 34 (I): H 9.637 9.637 8.179 1.458 RESID 35 (N): N 129.590 129.590 124.158 5.432 RESID 35 (N): HA 5.094 5.094 4.986 0.108 RESID 35 (N): CA 52.185 52.185 52.732 -0.547 RESID 35 (N): CB 40.108 40.108 40.880 -0.772 RESID 35 (N): H 9.029 9.029 8.709 0.320 RESID 36 (A): N 125.688 125.688 128.093 -2.405 RESID 36 (A): HA 5.063 5.063 5.262 -0.199 RESID 36 (A): CA 49.365 49.365 49.549 -0.184 RESID 36 (A): CB 19.873 19.873 20.992 -1.119 RESID 36 (A): H 8.208 8.208 8.171 0.037 RESID 37 (P): HA 4.415 4.415 4.582 -0.167 RESID 37 (P): CA 62.916 62.916 62.249 0.667 RESID 37 (P): CB 32.477 32.477 32.266 0.211 RESID 38 (K): N 121.103 121.103 120.650 0.453 RESID 38 (K): HA 3.825 3.825 4.144 -0.319 RESID 38 (K): CA 58.927 58.927 57.752 1.175 RESID 38 (K): CB 32.014 32.014 31.881 0.133 RESID 38 (K): H 8.550 8.550 8.544 0.006 RESID 39 (D): N 113.829 113.829 119.128 -5.299 RESID 39 (D): HA 4.374 4.374 4.492 -0.118 RESID 39 (D): CA 54.078 54.078 55.126 -1.048 RESID 39 (D): CB 39.822 39.822 40.948 -1.126 RESID 39 (D): H 8.143 8.143 8.423 -0.280 RESID 40 (V): N 122.624 122.624 114.861 7.763 RESID 40 (V): HA 3.980 3.980 4.453 -0.473 RESID 40 (V): CA 62.040 62.040 59.685 2.354 RESID 40 (V): CB 31.928 31.928 35.015 -3.087 RESID 40 (V): H 8.020 8.020 7.478 0.542 RESID 41 (A): N 133.718 133.718 124.012 9.706 RESID 41 (A): HA 4.474 4.474 4.935 -0.461 RESID 41 (A): CA 52.263 52.263 50.918 1.345 RESID 41 (A): CB 19.155 19.155 20.192 -1.037 RESID 41 (A): H 8.897 8.897 8.313 0.584 RESID 42 (V): N 125.194 125.194 119.906 5.288 RESID 42 (V): HA 4.434 4.434 4.327 0.107 RESID 42 (V): CA 60.771 60.771 61.345 -0.574 RESID 42 (V): CB 33.599 33.599 33.109 0.489 RESID 42 (V): H 7.847 7.847 7.938 -0.091 RESID 43 (H): N 118.938 118.938 123.442 -4.504 RESID 43 (H): HA 5.566 5.566 4.875 0.691 RESID 43 (H): CA 53.931 53.931 55.306 -1.375 RESID 43 (H): CB 37.649 37.649 31.803 5.846 RESID 43 (H): H 8.644 8.644 8.413 0.231 RESID 44 (R): N 122.301 122.301 121.837 0.464 RESID 44 (R): HA 3.970 3.970 4.366 -0.396 RESID 44 (R): CA 58.580 58.580 56.002 2.578 RESID 44 (R): H 8.828 8.828 8.634 0.194 RESID 45 (E): N 126.010 126.010 122.877 3.133 RESID 45 (E): HA 4.417 4.417 4.024 0.393 RESID 45 (E): CA 59.945 59.945 59.535 0.410 RESID 45 (E): CB 29.981 29.981 29.571 0.410 RESID 45 (E): H 7.895 7.895 8.963 -1.068 RESID 46 (E): N 118.177 118.177 118.202 -0.025 RESID 46 (E): HA 4.269 4.269 4.143 0.126 RESID 46 (E): CA 58.726 58.726 59.165 -0.439 RESID 46 (E): CB 27.085 27.085 29.363 -2.278 RESID 46 (E): H 10.765 10.765 8.594 2.171 RESID 47 (I): N 122.543 122.543 119.356 3.187 RESID 47 (I): HA 3.796 3.796 3.920 -0.124 RESID 47 (I): CA 61.102 61.102 62.381 -1.279 RESID 47 (I): CB 35.713 35.713 37.940 -2.227 RESID 47 (I): H 7.197 7.197 7.670 -0.473 RESID 48 (Y): N 122.234 122.234 122.417 -0.183 RESID 48 (Y): HA 3.655 3.655 3.979 -0.324 RESID 48 (Y): CA 62.312 62.312 62.093 0.219 RESID 48 (Y): CB 39.249 39.249 38.154 1.095 RESID 48 (Y): H 8.134 8.134 8.517 -0.383 RESID 49 (Q): N 115.293 115.293 115.890 -0.597 RESID 49 (Q): HA 3.856 3.856 4.008 -0.152 RESID 49 (Q): CA 58.599 58.599 58.268 0.331 RESID 49 (Q): CB 28.265 28.265 28.593 -0.328 RESID 49 (Q): H 8.658 8.658 7.981 0.677 RESID 50 (R): N 120.188 120.188 117.008 3.180 RESID 50 (R): HA 3.983 3.983 4.187 -0.204 RESID 50 (R): CA 59.219 59.219 57.189 2.030 RESID 50 (R): CB 30.367 30.367 30.251 0.116 RESID 50 (R): H 7.135 7.135 7.704 -0.569 RESID 51 (I): N 120.791 120.791 118.095 2.696 RESID 51 (I): HA 3.628 3.628 3.833 -0.205 RESID 51 (I): CA 64.528 64.528 62.629 1.899 RESID 51 (I): CB 38.019 38.019 37.315 0.704 RESID 51 (I): H 7.897 7.897 6.902 0.995 RESID 52 (Q): N 118.963 118.963 117.838 1.125 RESID 52 (Q): HA 3.808 3.808 3.981 -0.173 RESID 52 (Q): CA 57.546 57.546 56.327 1.219 RESID 52 (Q): CB 28.215 28.215 27.133 1.083 RESID 52 (Q): H 7.915 7.915 7.643 0.272 RESID 53 (A): N 120.242 120.242 120.821 -0.579 RESID 53 (A): HA 4.190 4.190 4.161 0.029 RESID 53 (A): CA 53.069 53.069 53.096 -0.027 RESID 53 (A): CB 18.757 18.757 18.963 -0.206 RESID 53 (A): H 7.558 7.558 7.843 -0.285 RESID 54 (G): N 105.982 105.982 104.245 1.737 RESID 54 (G): CA 45.670 45.670 44.972 0.698 RESID 54 (G): H 7.714 7.714 7.757 -0.043 RESID 55 (L): N 120.632 120.632 116.696 3.936 RESID 55 (L): HA 4.320 4.320 5.018 -0.698 RESID 55 (L): CA 55.352 55.352 53.779 1.573 RESID 55 (L): CB 42.303 42.303 42.947 -0.644 RESID 55 (L): H 7.725 7.725 7.861 -0.136 RESID 56 (T): N 113.330 113.330 112.526 0.804 RESID 56 (T): HA 4.258 4.258 4.390 -0.132 RESID 56 (T): CA 61.410 61.410 61.980 -0.570 RESID 56 (T): CB 70.101 70.101 69.475 0.626 RESID 56 (T): H 7.902 7.902 8.194 -0.292 RESID 57 (A): N 127.054 127.054 124.202 2.852 RESID 57 (A): HA 4.475 4.475 4.780 -0.305 RESID 57 (A): CA 50.560 50.560 50.242 0.318 RESID 57 (A): CB 18.502 18.502 20.349 -1.847 RESID 57 (A): H 8.050 8.050 7.626 0.424 RESID 58 (P): HA 4.269 4.269 4.390 -0.121 RESID 58 (P): CA 63.723 63.723 62.344 1.379 RESID 58 (P): CB 31.907 31.907 32.433 -0.526 N HA C CA CB H RESID 3 (I): 8.368 0.582 ----- -0.554 -1.005 2.153 RESID 4 (L): 0.999 0.218 ----- -1.092 2.994 0.783 RESID 5 (T): 0.883 0.792 ----- -1.111 0.170 1.243 RESID 6 (R): 1.809 0.472 ----- -0.309 6.628 0.927 RESID 7 (K): -1.190 0.384 ----- -0.912 0.007 1.092 RESID 8 (V): -0.544 -0.510 ----- 2.625 0.658 -0.781 RESID 9 (G): 0.327 ----- ----- -0.480 ----- 0.003 RESID 10 (E): -1.104 0.052 ----- 1.649 0.713 0.473 RESID 11 (S): -0.826 0.613 ----- 1.139 0.831 0.290 RESID 12 (I): 4.706 -0.131 ----- 0.001 -0.109 0.520 RESID 13 (N): 5.659 -0.097 ----- 1.041 -0.035 0.890 RESID 14 (I): 3.306 -0.043 ----- 0.046 -3.177 -0.078 RESID 15 (G): 2.592 ----- ----- -0.202 ----- 0.478 RESID 16 (D): -0.104 0.266 ----- 1.215 0.961 0.411 RESID 17 (D): -4.281 -0.117 ----- 0.255 -1.204 0.198 RESID 18 (I): -1.545 -0.064 ----- -0.157 -2.166 -0.535 RESID 19 (T): 1.865 0.133 ----- -0.489 -0.458 0.235 RESID 20 (I): 1.792 -0.030 ----- -0.225 -1.423 -0.230 RESID 21 (T): 2.072 -0.045 ----- -0.391 0.742 0.506 RESID 22 (I): -2.833 -0.214 ----- -0.104 -4.242 -0.202 RESID 23 (L): 0.215 0.275 ----- -0.020 0.288 0.182 RESID 24 (G): -0.378 ----- ----- 1.213 ----- -0.096 RESID 25 (V): 4.723 -0.343 ----- 2.688 -0.019 0.060 RESID 26 (S): 3.498 -0.057 ----- -3.295 0.036 -0.224 RESID 27 (G): 1.081 ----- ----- 1.047 ----- 0.362 RESID 28 (Q): 1.427 -0.224 ----- -0.487 -0.245 0.199 RESID 29 (Q): -3.308 0.252 ----- -0.946 1.965 0.313 RESID 30 (V): 2.081 0.026 ----- -0.953 0.799 0.693 RESID 31 (R): -0.299 0.111 ----- 0.003 0.560 -0.014 RESID 32 (I): 4.927 -0.342 ----- 0.472 -1.184 0.741 RESID 33 (G): 1.923 ----- ----- 1.064 ----- 0.232 RESID 34 (I): 5.309 0.026 ----- 0.629 -1.371 1.458 RESID 35 (N): 5.432 0.108 ----- -0.547 -0.772 0.320 RESID 36 (A): -2.405 -0.199 ----- -0.184 -1.119 0.037 RESID 37 (P): ----- -0.167 ----- 0.667 0.211 ----- RESID 38 (K): 0.453 -0.319 ----- 1.175 0.133 0.006 RESID 39 (D): -5.299 -0.118 ----- -1.048 -1.126 -0.280 RESID 40 (V): 7.763 -0.473 ----- 2.354 -3.087 0.542 RESID 41 (A): 9.706 -0.461 ----- 1.345 -1.037 0.584 RESID 42 (V): 5.288 0.107 ----- -0.574 0.489 -0.091 RESID 43 (H): -4.504 0.691 ----- -1.375 5.846 0.231 RESID 44 (R): 0.464 -0.396 ----- 2.578 ----- 0.194 RESID 45 (E): 3.133 0.393 ----- 0.410 0.410 -1.068 RESID 46 (E): -0.025 0.126 ----- -0.439 -2.278 2.171 RESID 47 (I): 3.187 -0.124 ----- -1.279 -2.227 -0.473 RESID 48 (Y): -0.183 -0.324 ----- 0.219 1.095 -0.383 RESID 49 (Q): -0.597 -0.152 ----- 0.331 -0.328 0.677 RESID 50 (R): 3.180 -0.204 ----- 2.030 0.116 -0.569 RESID 51 (I): 2.696 -0.205 ----- 1.899 0.704 0.995 RESID 52 (Q): 1.125 -0.173 ----- 1.219 1.083 0.272 RESID 53 (A): -0.579 0.029 ----- -0.027 -0.206 -0.285 RESID 54 (G): 1.737 ----- ----- 0.698 ----- -0.043 RESID 55 (L): 3.936 -0.698 ----- 1.573 -0.644 -0.136 RESID 56 (T): 0.804 -0.132 ----- -0.570 0.626 -0.292 RESID 57 (A): 2.852 -0.305 ----- 0.318 -1.847 0.424 RESID 58 (P): ----- -0.121 ----- 1.379 -0.526 ----- DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 55 Average Difference: -1.467 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 63 Average Difference: -0.001 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 57 Average Difference: -0.279 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.854 ppm Count: 50 Average Difference: 0.115 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 55 Average Difference: -0.277 +/- 0.619 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.490 -1.359 RESID 2 (L): HA 4.628 4.628 5.150 -0.522 RESID 2 (L): CA 54.587 54.587 53.839 0.748 RESID 2 (L): CB 42.584 42.584 44.972 -2.388 RESID 2 (L): H 8.398 8.398 8.915 -0.517 RESID 3 (I): N 130.553 130.553 122.050 8.503 RESID 3 (I): HA 5.008 5.008 4.411 0.597 RESID 3 (I): CA 60.327 60.327 61.179 -0.852 RESID 3 (I): CB 38.133 38.133 39.351 -1.218 RESID 3 (I): H 10.460 10.460 8.459 2.001 RESID 4 (L): N 125.358 125.358 124.830 0.528 RESID 4 (L): HA 4.963 4.963 4.733 0.230 RESID 4 (L): CA 52.865 52.865 54.086 -1.221 RESID 4 (L): CB 46.677 46.677 44.525 2.152 RESID 4 (L): H 8.905 8.905 8.285 0.620 RESID 5 (T): N 116.751 116.751 116.893 -0.142 RESID 5 (T): HA 5.488 5.488 4.626 0.862 RESID 5 (T): CA 60.717 60.717 61.858 -1.141 RESID 5 (T): CB 69.781 69.781 69.304 0.477 RESID 5 (T): H 9.479 9.479 8.195 1.284 RESID 6 (R): N 124.665 124.665 126.835 -2.170 RESID 6 (R): HA 4.989 4.989 4.578 0.411 RESID 6 (R): CA 55.266 55.266 55.461 -0.195 RESID 6 (R): CB 38.593 38.593 32.443 6.150 RESID 6 (R): H 9.293 9.293 8.472 0.821 RESID 7 (K): N 123.257 123.257 121.616 1.641 RESID 7 (K): HA 5.102 5.102 4.666 0.436 RESID 7 (K): CA 54.238 54.238 54.830 -0.591 RESID 7 (K): CB 34.302 34.302 35.084 -0.782 RESID 7 (K): H 9.412 9.412 9.187 0.225 RESID 8 (V): N 118.052 118.052 118.345 -0.293 RESID 8 (V): HA 3.277 3.277 3.953 -0.676 RESID 8 (V): CA 65.940 65.940 63.357 2.583 RESID 8 (V): CB 31.648 31.648 31.073 0.576 RESID 8 (V): H 7.480 7.480 8.325 -0.845 RESID 9 (G): N 115.983 115.983 114.652 1.331 RESID 9 (G): CA 44.555 44.555 44.903 -0.348 RESID 9 (G): H 9.192 9.192 9.171 0.021 RESID 10 (E): N 119.194 119.194 119.951 -0.757 RESID 10 (E): HA 4.886 4.886 4.796 0.090 RESID 10 (E): CA 55.870 55.870 54.524 1.346 RESID 10 (E): CB 33.038 33.038 32.098 0.940 RESID 10 (E): H 8.294 8.294 7.886 0.408 RESID 11 (S): N 112.576 112.576 113.116 -0.540 RESID 11 (S): HA 5.875 5.875 5.269 0.606 RESID 11 (S): CA 58.033 58.033 57.349 0.684 RESID 11 (S): CB 67.006 67.006 66.291 0.715 RESID 11 (S): H 8.651 8.651 8.378 0.273 RESID 12 (I): N 124.514 124.514 120.083 4.431 RESID 12 (I): HA 4.383 4.383 4.532 -0.149 RESID 12 (I): CA 60.041 60.041 60.089 -0.048 RESID 12 (I): CB 42.818 42.818 42.722 0.096 RESID 12 (I): H 9.266 9.266 8.840 0.426 RESID 13 (N): N 126.280 126.280 120.121 6.159 RESID 13 (N): HA 4.991 4.991 5.059 -0.068 RESID 13 (N): CA 53.546 53.546 52.556 0.990 RESID 13 (N): CB 41.558 41.558 41.647 -0.089 RESID 13 (N): H 9.360 9.360 8.464 0.896 RESID 14 (I): N 123.986 123.986 120.877 3.109 RESID 14 (I): HA 4.439 4.439 4.485 -0.046 RESID 14 (I): CA 60.646 60.646 60.578 0.068 RESID 14 (I): CB 38.509 38.509 41.681 -3.172 RESID 14 (I): H 8.425 8.425 8.316 0.109 RESID 15 (G): N 115.388 115.388 112.725 2.663 RESID 15 (G): CA 46.004 46.004 46.168 -0.164 RESID 15 (G): H 9.067 9.067 8.589 0.478 RESID 16 (D): N 120.794 120.794 120.886 -0.092 RESID 16 (D): HA 4.958 4.958 4.690 0.268 RESID 16 (D): CA 55.353 55.353 54.138 1.216 RESID 16 (D): CB 42.388 42.388 41.439 0.949 RESID 16 (D): H 8.760 8.760 8.351 0.409 RESID 17 (D): N 115.630 115.630 119.949 -4.319 RESID 17 (D): HA 4.748 4.748 4.862 -0.114 RESID 17 (D): CA 54.200 54.200 53.934 0.266 RESID 17 (D): CB 42.610 42.610 43.786 -1.176 RESID 17 (D): H 8.159 8.159 7.980 0.179 RESID 18 (I): N 118.662 118.662 120.124 -1.462 RESID 18 (I): HA 5.229 5.229 5.239 -0.010 RESID 18 (I): CA 60.093 60.093 60.209 -0.116 RESID 18 (I): CB 39.842 39.842 42.071 -2.229 RESID 18 (I): H 7.168 7.168 7.702 -0.534 RESID 19 (T): N 122.951 122.951 120.878 2.073 RESID 19 (T): HA 5.125 5.125 4.984 0.141 RESID 19 (T): CA 60.957 60.957 61.456 -0.499 RESID 19 (T): CB 71.814 71.814 72.248 -0.434 RESID 19 (T): H 8.929 8.929 8.793 0.136 RESID 20 (I): N 123.522 123.522 121.693 1.829 RESID 20 (I): HA 4.929 4.929 4.931 -0.002 RESID 20 (I): CA 58.829 58.829 59.139 -0.310 RESID 20 (I): CB 40.386 40.386 41.837 -1.451 RESID 20 (I): H 8.933 8.933 9.107 -0.174 RESID 21 (T): N 123.651 123.651 120.467 3.184 RESID 21 (T): HA 4.830 4.830 4.927 -0.097 RESID 21 (T): CA 61.581 61.581 61.931 -0.350 RESID 21 (T): CB 72.037 72.037 72.387 -0.350 RESID 21 (T): H 9.395 9.395 8.816 0.579 RESID 22 (I): N 125.699 125.699 126.347 -0.648 RESID 22 (I): HA 4.061 4.061 4.569 -0.508 RESID 22 (I): CA 59.160 59.160 58.306 0.854 RESID 22 (I): CB 33.845 33.845 38.364 -4.519 RESID 22 (I): H 8.108 8.108 8.348 -0.240 RESID 23 (L): N 129.578 129.578 128.929 0.649 RESID 23 (L): HA 4.594 4.594 4.311 0.283 RESID 23 (L): CA 56.030 56.030 56.125 -0.095 RESID 23 (L): CB 42.217 42.217 41.784 0.433 RESID 23 (L): H 8.756 8.756 8.417 0.339 RESID 24 (G): N 104.272 104.272 104.691 -0.419 RESID 24 (G): CA 45.970 45.970 44.792 1.178 RESID 24 (G): H 7.514 7.514 7.617 -0.103 RESID 25 (V): N 120.134 120.134 116.603 3.531 RESID 25 (V): HA 4.647 4.647 4.763 -0.116 RESID 25 (V): CA 61.531 61.531 58.741 2.790 RESID 25 (V): CB 35.904 35.904 35.159 0.745 RESID 25 (V): H 8.395 8.395 8.268 0.127 RESID 26 (S): N 121.285 121.285 118.273 3.012 RESID 26 (S): HA 4.603 4.603 4.608 -0.005 RESID 26 (S): CA 54.493 54.493 58.009 -3.516 RESID 26 (S): CB 63.660 63.660 64.049 -0.390 RESID 26 (S): H 8.572 8.572 8.741 -0.169 RESID 27 (G): N 118.284 118.284 114.118 4.166 RESID 27 (G): CA 47.497 47.497 45.585 1.912 RESID 27 (G): H 9.023 9.023 8.365 0.658 RESID 28 (Q): N 124.451 124.451 121.867 2.584 RESID 28 (Q): HA 4.279 4.279 4.308 -0.029 RESID 28 (Q): CA 55.059 55.059 56.295 -1.236 RESID 28 (Q): CB 29.318 29.318 28.765 0.553 RESID 28 (Q): H 8.677 8.677 8.616 0.061 RESID 29 (Q): N 117.498 117.498 119.681 -2.183 RESID 29 (Q): HA 4.634 4.634 4.375 0.259 RESID 29 (Q): CA 55.294 55.294 56.641 -1.347 RESID 29 (Q): CB 31.664 31.664 30.163 1.501 RESID 29 (Q): H 8.008 8.008 7.615 0.393 RESID 30 (V): N 124.525 124.525 123.716 0.809 RESID 30 (V): HA 4.529 4.529 4.394 0.135 RESID 30 (V): CA 60.568 60.568 61.349 -0.781 RESID 30 (V): CB 34.606 34.606 34.221 0.385 RESID 30 (V): H 9.147 9.147 8.344 0.803 RESID 31 (R): N 128.593 128.593 128.853 -0.260 RESID 31 (R): HA 4.637 4.637 4.579 0.058 RESID 31 (R): CA 55.501 55.501 55.705 -0.204 RESID 31 (R): CB 31.889 31.889 31.257 0.632 RESID 31 (R): H 8.690 8.690 8.641 0.049 RESID 32 (I): N 127.666 127.666 123.809 3.857 RESID 32 (I): HA 4.613 4.613 4.912 -0.299 RESID 32 (I): CA 59.838 59.838 59.402 0.436 RESID 32 (I): CB 41.183 41.183 42.093 -0.910 RESID 32 (I): H 9.114 9.114 8.394 0.720 RESID 33 (G): N 112.830 112.830 111.136 1.694 RESID 33 (G): CA 44.730 44.730 43.877 0.854 RESID 33 (G): H 9.177 9.177 8.958 0.219 RESID 34 (I): N 125.226 125.226 119.751 5.475 RESID 34 (I): HA 4.803 4.803 4.735 0.068 RESID 34 (I): CA 61.001 61.001 60.434 0.567 RESID 34 (I): CB 41.080 41.080 42.434 -1.354 RESID 34 (I): H 9.637 9.637 8.187 1.450 RESID 35 (N): N 129.590 129.590 124.229 5.361 RESID 35 (N): HA 5.094 5.094 4.985 0.109 RESID 35 (N): CA 52.185 52.185 52.673 -0.488 RESID 35 (N): CB 40.108 40.108 40.792 -0.684 RESID 35 (N): H 9.029 9.029 8.789 0.240 RESID 36 (A): N 125.688 125.688 128.057 -2.369 RESID 36 (A): HA 5.063 5.063 5.218 -0.155 RESID 36 (A): CA 49.365 49.365 49.548 -0.183 RESID 36 (A): CB 19.873 19.873 21.001 -1.128 RESID 36 (A): H 8.208 8.208 8.163 0.045 RESID 37 (P): HA 4.415 4.415 4.555 -0.140 RESID 37 (P): CA 62.916 62.916 62.191 0.725 RESID 37 (P): CB 32.477 32.477 32.465 0.012 RESID 38 (K): N 121.103 121.103 120.587 0.516 RESID 38 (K): HA 3.825 3.825 4.118 -0.293 RESID 38 (K): CA 58.927 58.927 57.635 1.292 RESID 38 (K): CB 32.014 32.014 31.780 0.234 RESID 38 (K): H 8.550 8.550 8.471 0.079 RESID 39 (D): N 113.829 113.829 118.715 -4.886 RESID 39 (D): HA 4.374 4.374 4.492 -0.118 RESID 39 (D): CA 54.078 54.078 54.832 -0.754 RESID 39 (D): CB 39.822 39.822 41.078 -1.256 RESID 39 (D): H 8.143 8.143 8.255 -0.112 RESID 40 (V): N 122.624 122.624 114.394 8.230 RESID 40 (V): HA 3.980 3.980 4.472 -0.492 RESID 40 (V): CA 62.040 62.040 59.688 2.352 RESID 40 (V): CB 31.928 31.928 35.428 -3.500 RESID 40 (V): H 8.020 8.020 7.439 0.581 RESID 41 (A): N 133.718 133.718 124.609 9.109 RESID 41 (A): HA 4.474 4.474 4.881 -0.407 RESID 41 (A): CA 52.263 52.263 51.200 1.063 RESID 41 (A): CB 19.155 19.155 20.016 -0.861 RESID 41 (A): H 8.897 8.897 8.296 0.601 RESID 42 (V): N 125.194 125.194 120.483 4.711 RESID 42 (V): HA 4.434 4.434 4.236 0.198 RESID 42 (V): CA 60.771 60.771 61.707 -0.936 RESID 42 (V): CB 33.599 33.599 33.139 0.459 RESID 42 (V): H 7.847 7.847 7.828 0.019 RESID 43 (H): N 118.938 118.938 124.118 -5.180 RESID 43 (H): HA 5.566 5.566 4.935 0.631 RESID 43 (H): CA 53.931 53.931 55.170 -1.239 RESID 43 (H): CB 37.649 37.649 31.901 5.747 RESID 43 (H): H 8.644 8.644 8.295 0.349 RESID 44 (R): N 122.301 122.301 121.900 0.401 RESID 44 (R): HA 3.970 3.970 4.334 -0.364 RESID 44 (R): CA 58.580 58.580 56.095 2.485 RESID 44 (R): H 8.828 8.828 8.635 0.193 RESID 45 (E): N 126.010 126.010 123.142 2.868 RESID 45 (E): HA 4.417 4.417 4.014 0.403 RESID 45 (E): CA 59.945 59.945 59.469 0.476 RESID 45 (E): CB 29.981 29.981 29.578 0.403 RESID 45 (E): H 7.895 7.895 8.979 -1.084 RESID 46 (E): N 118.177 118.177 119.066 -0.889 RESID 46 (E): HA 4.269 4.269 4.166 0.103 RESID 46 (E): CA 58.726 58.726 59.049 -0.323 RESID 46 (E): CB 27.085 27.085 29.118 -2.033 RESID 46 (E): H 10.765 10.765 8.661 2.104 RESID 47 (I): N 122.543 122.543 119.638 2.905 RESID 47 (I): HA 3.796 3.796 3.898 -0.102 RESID 47 (I): CA 61.102 61.102 62.236 -1.134 RESID 47 (I): CB 35.713 35.713 36.895 -1.182 RESID 47 (I): H 7.197 7.197 7.571 -0.374 RESID 48 (Y): N 122.234 122.234 121.702 0.532 RESID 48 (Y): HA 3.655 3.655 4.031 -0.376 RESID 48 (Y): CA 62.312 62.312 61.905 0.407 RESID 48 (Y): CB 39.249 39.249 38.179 1.070 RESID 48 (Y): H 8.134 8.134 8.497 -0.363 RESID 49 (Q): N 115.293 115.293 116.376 -1.083 RESID 49 (Q): HA 3.856 3.856 4.075 -0.219 RESID 49 (Q): CA 58.599 58.599 58.179 0.419 RESID 49 (Q): CB 28.265 28.265 28.569 -0.304 RESID 49 (Q): H 8.658 8.658 7.720 0.938 RESID 50 (R): N 120.188 120.188 116.996 3.192 RESID 50 (R): HA 3.983 3.983 4.180 -0.197 RESID 50 (R): CA 59.219 59.219 57.392 1.827 RESID 50 (R): CB 30.367 30.367 30.244 0.123 RESID 50 (R): H 7.135 7.135 7.583 -0.448 RESID 51 (I): N 120.791 120.791 117.937 2.854 RESID 51 (I): HA 3.628 3.628 3.982 -0.354 RESID 51 (I): CA 64.528 64.528 62.760 1.768 RESID 51 (I): CB 38.019 38.019 38.768 -0.749 RESID 51 (I): H 7.897 7.897 7.177 0.720 RESID 52 (Q): N 118.963 118.963 118.411 0.552 RESID 52 (Q): HA 3.808 3.808 3.961 -0.153 RESID 52 (Q): CA 57.546 57.546 56.359 1.187 RESID 52 (Q): CB 28.215 28.215 27.342 0.873 RESID 52 (Q): H 7.915 7.915 7.723 0.192 RESID 53 (A): N 120.242 120.242 120.448 -0.206 RESID 53 (A): HA 4.190 4.190 4.180 0.010 RESID 53 (A): CA 53.069 53.069 52.835 0.234 RESID 53 (A): CB 18.757 18.757 18.826 -0.069 RESID 53 (A): H 7.558 7.558 7.695 -0.137 RESID 54 (G): N 105.982 105.982 104.380 1.602 RESID 54 (G): CA 45.670 45.670 44.947 0.723 RESID 54 (G): H 7.714 7.714 7.803 -0.089 RESID 55 (L): N 120.632 120.632 117.024 3.608 RESID 55 (L): HA 4.320 4.320 5.023 -0.703 RESID 55 (L): CA 55.352 55.352 53.616 1.736 RESID 55 (L): CB 42.303 42.303 42.962 -0.659 RESID 55 (L): H 7.725 7.725 8.010 -0.285 RESID 56 (T): N 113.330 113.330 109.058 4.272 RESID 56 (T): HA 4.258 4.258 4.423 -0.165 RESID 56 (T): CA 61.410 61.410 62.024 -0.614 RESID 56 (T): CB 70.101 70.101 69.675 0.426 RESID 56 (T): H 7.902 7.902 8.351 -0.449 RESID 57 (A): N 127.054 127.054 124.767 2.287 RESID 57 (A): HA 4.475 4.475 4.712 -0.237 RESID 57 (A): CA 50.560 50.560 50.669 -0.109 RESID 57 (A): CB 18.502 18.502 20.213 -1.711 RESID 57 (A): H 8.050 8.050 7.616 0.434 RESID 58 (P): HA 4.269 4.269 4.410 -0.141 RESID 58 (P): CA 63.723 63.723 62.346 1.377 RESID 58 (P): CB 31.907 31.907 32.461 -0.554 N HA C CA CB H RESID 3 (I): 8.503 0.597 ----- -0.852 -1.218 2.001 RESID 4 (L): 0.528 0.230 ----- -1.221 2.152 0.620 RESID 5 (T): -0.142 0.862 ----- -1.141 0.477 1.284 RESID 6 (R): -2.170 0.411 ----- -0.195 6.150 0.821 RESID 7 (K): 1.641 0.436 ----- -0.591 -0.782 0.225 RESID 8 (V): -0.293 -0.676 ----- 2.583 0.576 -0.845 RESID 9 (G): 1.331 ----- ----- -0.348 ----- 0.021 RESID 10 (E): -0.757 0.090 ----- 1.346 0.940 0.408 RESID 11 (S): -0.540 0.606 ----- 0.684 0.715 0.273 RESID 12 (I): 4.431 -0.149 ----- -0.048 0.096 0.426 RESID 13 (N): 6.159 -0.068 ----- 0.990 -0.089 0.896 RESID 14 (I): 3.109 -0.046 ----- 0.068 -3.172 0.109 RESID 15 (G): 2.663 ----- ----- -0.164 ----- 0.478 RESID 16 (D): -0.092 0.268 ----- 1.216 0.949 0.409 RESID 17 (D): -4.319 -0.114 ----- 0.266 -1.176 0.179 RESID 18 (I): -1.462 -0.010 ----- -0.116 -2.229 -0.534 RESID 19 (T): 2.073 0.141 ----- -0.499 -0.434 0.136 RESID 20 (I): 1.829 -0.002 ----- -0.310 -1.451 -0.174 RESID 21 (T): 3.184 -0.097 ----- -0.350 -0.350 0.579 RESID 22 (I): -0.648 -0.508 ----- 0.854 -4.519 -0.240 RESID 23 (L): 0.649 0.283 ----- -0.095 0.433 0.339 RESID 24 (G): -0.419 ----- ----- 1.178 ----- -0.103 RESID 25 (V): 3.531 -0.116 ----- 2.790 0.745 0.127 RESID 26 (S): 3.012 -0.005 ----- -3.516 -0.390 -0.169 RESID 27 (G): 4.166 ----- ----- 1.912 ----- 0.658 RESID 28 (Q): 2.584 -0.029 ----- -1.236 0.553 0.061 RESID 29 (Q): -2.183 0.259 ----- -1.347 1.501 0.393 RESID 30 (V): 0.809 0.135 ----- -0.781 0.385 0.803 RESID 31 (R): -0.260 0.058 ----- -0.204 0.632 0.049 RESID 32 (I): 3.857 -0.299 ----- 0.436 -0.910 0.720 RESID 33 (G): 1.694 ----- ----- 0.854 ----- 0.219 RESID 34 (I): 5.475 0.068 ----- 0.567 -1.354 1.450 RESID 35 (N): 5.361 0.109 ----- -0.488 -0.684 0.240 RESID 36 (A): -2.369 -0.155 ----- -0.183 -1.128 0.045 RESID 37 (P): ----- -0.140 ----- 0.725 0.012 ----- RESID 38 (K): 0.516 -0.293 ----- 1.292 0.234 0.079 RESID 39 (D): -4.886 -0.118 ----- -0.754 -1.256 -0.112 RESID 40 (V): 8.230 -0.492 ----- 2.352 -3.500 0.581 RESID 41 (A): 9.109 -0.407 ----- 1.063 -0.861 0.601 RESID 42 (V): 4.711 0.198 ----- -0.936 0.459 0.019 RESID 43 (H): -5.180 0.631 ----- -1.239 5.747 0.349 RESID 44 (R): 0.401 -0.364 ----- 2.485 ----- 0.193 RESID 45 (E): 2.868 0.403 ----- 0.476 0.403 -1.084 RESID 46 (E): -0.889 0.103 ----- -0.323 -2.033 2.104 RESID 47 (I): 2.905 -0.102 ----- -1.134 -1.182 -0.374 RESID 48 (Y): 0.532 -0.376 ----- 0.407 1.070 -0.363 RESID 49 (Q): -1.083 -0.219 ----- 0.419 -0.304 0.938 RESID 50 (R): 3.192 -0.197 ----- 1.827 0.123 -0.448 RESID 51 (I): 2.854 -0.354 ----- 1.768 -0.749 0.720 RESID 52 (Q): 0.552 -0.153 ----- 1.187 0.873 0.192 RESID 53 (A): -0.206 0.010 ----- 0.234 -0.069 -0.137 RESID 54 (G): 1.602 ----- ----- 0.723 ----- -0.089 RESID 55 (L): 3.608 -0.703 ----- 1.736 -0.659 -0.285 RESID 56 (T): 4.272 -0.165 ----- -0.614 0.426 -0.449 RESID 57 (A): 2.287 -0.237 ----- -0.109 -1.711 0.434 RESID 58 (P): ----- -0.141 ----- 1.377 -0.554 ----- DATA CS_STAT_INFO N RMS: 3.391 ppm Count: 55 Average Difference: -1.545 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 63 Average Difference: -0.004 +/- 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: 1.198 ppm Count: 57 Average Difference: -0.277 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 50 Average Difference: 0.190 +/- 1.801 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 55 Average Difference: -0.259 +/- 0.600 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.710 -1.579 RESID 2 (L): HA 4.628 4.628 5.139 -0.511 RESID 2 (L): CA 54.587 54.587 53.893 0.694 RESID 2 (L): CB 42.584 42.584 44.920 -2.336 RESID 2 (L): H 8.398 8.398 8.906 -0.508 RESID 3 (I): N 130.553 130.553 122.543 8.010 RESID 3 (I): HA 5.008 5.008 4.417 0.591 RESID 3 (I): CA 60.327 60.327 61.145 -0.819 RESID 3 (I): CB 38.133 38.133 39.362 -1.229 RESID 3 (I): H 10.460 10.460 8.476 1.984 RESID 4 (L): N 125.358 125.358 124.463 0.895 RESID 4 (L): HA 4.963 4.963 4.736 0.227 RESID 4 (L): CA 52.865 52.865 54.170 -1.305 RESID 4 (L): CB 46.677 46.677 44.761 1.916 RESID 4 (L): H 8.905 8.905 8.337 0.568 RESID 5 (T): N 116.751 116.751 117.438 -0.687 RESID 5 (T): HA 5.488 5.488 4.594 0.894 RESID 5 (T): CA 60.717 60.717 61.771 -1.054 RESID 5 (T): CB 69.781 69.781 69.038 0.743 RESID 5 (T): H 9.479 9.479 8.278 1.201 RESID 6 (R): N 124.665 124.665 127.112 -2.447 RESID 6 (R): HA 4.989 4.989 4.559 0.430 RESID 6 (R): CA 55.266 55.266 55.409 -0.143 RESID 6 (R): CB 38.593 38.593 32.535 6.058 RESID 6 (R): H 9.293 9.293 8.465 0.828 RESID 7 (K): N 123.257 123.257 121.914 1.343 RESID 7 (K): HA 5.102 5.102 4.687 0.415 RESID 7 (K): CA 54.238 54.238 54.896 -0.658 RESID 7 (K): CB 34.302 34.302 34.867 -0.565 RESID 7 (K): H 9.412 9.412 9.126 0.286 RESID 8 (V): N 118.052 118.052 118.190 -0.138 RESID 8 (V): HA 3.277 3.277 3.987 -0.710 RESID 8 (V): CA 65.940 65.940 63.328 2.612 RESID 8 (V): CB 31.648 31.648 31.143 0.505 RESID 8 (V): H 7.480 7.480 8.309 -0.829 RESID 9 (G): N 115.983 115.983 114.565 1.418 RESID 9 (G): CA 44.555 44.555 44.922 -0.367 RESID 9 (G): H 9.192 9.192 9.242 -0.050 RESID 10 (E): N 119.194 119.194 120.092 -0.898 RESID 10 (E): HA 4.886 4.886 4.773 0.113 RESID 10 (E): CA 55.870 55.870 54.694 1.176 RESID 10 (E): CB 33.038 33.038 31.898 1.140 RESID 10 (E): H 8.294 8.294 7.863 0.431 RESID 11 (S): N 112.576 112.576 113.269 -0.693 RESID 11 (S): HA 5.875 5.875 5.263 0.612 RESID 11 (S): CA 58.033 58.033 57.095 0.938 RESID 11 (S): CB 67.006 67.006 66.484 0.522 RESID 11 (S): H 8.651 8.651 8.342 0.309 RESID 12 (I): N 124.514 124.514 119.625 4.889 RESID 12 (I): HA 4.383 4.383 4.530 -0.147 RESID 12 (I): CA 60.041 60.041 60.205 -0.164 RESID 12 (I): CB 42.818 42.818 42.731 0.087 RESID 12 (I): H 9.266 9.266 8.825 0.441 RESID 13 (N): N 126.280 126.280 119.933 6.347 RESID 13 (N): HA 4.991 4.991 5.029 -0.038 RESID 13 (N): CA 53.546 53.546 52.571 0.975 RESID 13 (N): CB 41.558 41.558 41.696 -0.138 RESID 13 (N): H 9.360 9.360 8.445 0.915 RESID 14 (I): N 123.986 123.986 120.419 3.567 RESID 14 (I): HA 4.439 4.439 4.492 -0.053 RESID 14 (I): CA 60.646 60.646 60.568 0.078 RESID 14 (I): CB 38.509 38.509 41.728 -3.219 RESID 14 (I): H 8.425 8.425 8.281 0.144 RESID 15 (G): N 115.388 115.388 112.437 2.951 RESID 15 (G): CA 46.004 46.004 46.208 -0.204 RESID 15 (G): H 9.067 9.067 8.588 0.479 RESID 16 (D): N 120.794 120.794 121.007 -0.213 RESID 16 (D): HA 4.958 4.958 4.698 0.260 RESID 16 (D): CA 55.353 55.353 54.147 1.206 RESID 16 (D): CB 42.388 42.388 41.399 0.989 RESID 16 (D): H 8.760 8.760 8.342 0.418 RESID 17 (D): N 115.630 115.630 119.863 -4.233 RESID 17 (D): HA 4.748 4.748 4.858 -0.110 RESID 17 (D): CA 54.200 54.200 53.947 0.253 RESID 17 (D): CB 42.610 42.610 43.845 -1.235 RESID 17 (D): H 8.159 8.159 7.964 0.195 RESID 18 (I): N 118.662 118.662 120.172 -1.510 RESID 18 (I): HA 5.229 5.229 5.252 -0.023 RESID 18 (I): CA 60.093 60.093 60.208 -0.115 RESID 18 (I): CB 39.842 39.842 42.002 -2.160 RESID 18 (I): H 7.168 7.168 7.663 -0.495 RESID 19 (T): N 122.951 122.951 121.069 1.882 RESID 19 (T): HA 5.125 5.125 4.983 0.142 RESID 19 (T): CA 60.957 60.957 61.665 -0.708 RESID 19 (T): CB 71.814 71.814 72.533 -0.719 RESID 19 (T): H 8.929 8.929 8.874 0.055 RESID 20 (I): N 123.522 123.522 121.993 1.529 RESID 20 (I): HA 4.929 4.929 4.946 -0.017 RESID 20 (I): CA 58.829 58.829 59.282 -0.453 RESID 20 (I): CB 40.386 40.386 42.117 -1.731 RESID 20 (I): H 8.933 8.933 9.190 -0.257 RESID 21 (T): N 123.651 123.651 119.960 3.691 RESID 21 (T): HA 4.830 4.830 4.974 -0.144 RESID 21 (T): CA 61.581 61.581 61.541 0.040 RESID 21 (T): CB 72.037 72.037 72.486 -0.449 RESID 21 (T): H 9.395 9.395 8.884 0.511 RESID 22 (I): N 125.699 125.699 127.298 -1.599 RESID 22 (I): HA 4.061 4.061 4.547 -0.486 RESID 22 (I): CA 59.160 59.160 58.231 0.929 RESID 22 (I): CB 33.845 33.845 37.958 -4.113 RESID 22 (I): H 8.108 8.108 8.385 -0.277 RESID 23 (L): N 129.578 129.578 129.700 -0.122 RESID 23 (L): HA 4.594 4.594 4.144 0.450 RESID 23 (L): CA 56.030 56.030 56.227 -0.197 RESID 23 (L): CB 42.217 42.217 41.864 0.353 RESID 23 (L): H 8.756 8.756 8.289 0.467 RESID 24 (G): N 104.272 104.272 104.434 -0.162 RESID 24 (G): CA 45.970 45.970 44.751 1.219 RESID 24 (G): H 7.514 7.514 7.571 -0.057 RESID 25 (V): N 120.134 120.134 115.550 4.584 RESID 25 (V): HA 4.647 4.647 4.791 -0.144 RESID 25 (V): CA 61.531 61.531 58.965 2.566 RESID 25 (V): CB 35.904 35.904 35.429 0.475 RESID 25 (V): H 8.395 8.395 8.348 0.047 RESID 26 (S): N 121.285 121.285 118.024 3.261 RESID 26 (S): HA 4.603 4.603 4.593 0.010 RESID 26 (S): CA 54.493 54.493 58.029 -3.536 RESID 26 (S): CB 63.660 63.660 64.033 -0.373 RESID 26 (S): H 8.572 8.572 8.820 -0.248 RESID 27 (G): N 118.284 118.284 114.256 4.028 RESID 27 (G): CA 47.497 47.497 45.675 1.823 RESID 27 (G): H 9.023 9.023 8.387 0.636 RESID 28 (Q): N 124.451 124.451 122.032 2.419 RESID 28 (Q): HA 4.279 4.279 4.320 -0.041 RESID 28 (Q): CA 55.059 55.059 56.246 -1.187 RESID 28 (Q): CB 29.318 29.318 28.794 0.524 RESID 28 (Q): H 8.677 8.677 8.618 0.059 RESID 29 (Q): N 117.498 117.498 119.818 -2.320 RESID 29 (Q): HA 4.634 4.634 4.350 0.284 RESID 29 (Q): CA 55.294 55.294 56.771 -1.477 RESID 29 (Q): CB 31.664 31.664 30.060 1.604 RESID 29 (Q): H 8.008 8.008 7.567 0.441 RESID 30 (V): N 124.525 124.525 122.932 1.593 RESID 30 (V): HA 4.529 4.529 4.404 0.125 RESID 30 (V): CA 60.568 60.568 61.582 -1.014 RESID 30 (V): CB 34.606 34.606 34.313 0.293 RESID 30 (V): H 9.147 9.147 8.365 0.782 RESID 31 (R): N 128.593 128.593 128.419 0.174 RESID 31 (R): HA 4.637 4.637 4.613 0.024 RESID 31 (R): CA 55.501 55.501 55.609 -0.108 RESID 31 (R): CB 31.889 31.889 31.498 0.391 RESID 31 (R): H 8.690 8.690 8.697 -0.007 RESID 32 (I): N 127.666 127.666 123.165 4.501 RESID 32 (I): HA 4.613 4.613 4.911 -0.298 RESID 32 (I): CA 59.838 59.838 59.463 0.375 RESID 32 (I): CB 41.183 41.183 42.272 -1.089 RESID 32 (I): H 9.114 9.114 8.389 0.725 RESID 33 (G): N 112.830 112.830 111.153 1.677 RESID 33 (G): CA 44.730 44.730 43.941 0.789 RESID 33 (G): H 9.177 9.177 8.963 0.214 RESID 34 (I): N 125.226 125.226 120.175 5.051 RESID 34 (I): HA 4.803 4.803 4.754 0.049 RESID 34 (I): CA 61.001 61.001 60.385 0.616 RESID 34 (I): CB 41.080 41.080 42.508 -1.428 RESID 34 (I): H 9.637 9.637 8.202 1.435 RESID 35 (N): N 129.590 129.590 124.160 5.430 RESID 35 (N): HA 5.094 5.094 4.986 0.108 RESID 35 (N): CA 52.185 52.185 52.704 -0.519 RESID 35 (N): CB 40.108 40.108 40.906 -0.798 RESID 35 (N): H 9.029 9.029 8.836 0.193 RESID 36 (A): N 125.688 125.688 128.085 -2.397 RESID 36 (A): HA 5.063 5.063 5.238 -0.175 RESID 36 (A): CA 49.365 49.365 49.512 -0.147 RESID 36 (A): CB 19.873 19.873 21.038 -1.165 RESID 36 (A): H 8.208 8.208 8.171 0.037 RESID 37 (P): HA 4.415 4.415 4.552 -0.137 RESID 37 (P): CA 62.916 62.916 62.193 0.723 RESID 37 (P): CB 32.477 32.477 32.454 0.023 RESID 38 (K): N 121.103 121.103 120.558 0.545 RESID 38 (K): HA 3.825 3.825 4.130 -0.305 RESID 38 (K): CA 58.927 58.927 57.582 1.345 RESID 38 (K): CB 32.014 32.014 31.782 0.232 RESID 38 (K): H 8.550 8.550 8.469 0.081 RESID 39 (D): N 113.829 113.829 118.697 -4.868 RESID 39 (D): HA 4.374 4.374 4.492 -0.118 RESID 39 (D): CA 54.078 54.078 54.831 -0.753 RESID 39 (D): CB 39.822 39.822 41.091 -1.269 RESID 39 (D): H 8.143 8.143 8.263 -0.120 RESID 40 (V): N 122.624 122.624 114.212 8.412 RESID 40 (V): HA 3.980 3.980 4.479 -0.499 RESID 40 (V): CA 62.040 62.040 59.695 2.345 RESID 40 (V): CB 31.928 31.928 35.474 -3.546 RESID 40 (V): H 8.020 8.020 7.437 0.583 RESID 41 (A): N 133.718 133.718 124.967 8.751 RESID 41 (A): HA 4.474 4.474 4.904 -0.430 RESID 41 (A): CA 52.263 52.263 51.103 1.160 RESID 41 (A): CB 19.155 19.155 20.286 -1.131 RESID 41 (A): H 8.897 8.897 8.269 0.628 RESID 42 (V): N 125.194 125.194 120.481 4.713 RESID 42 (V): HA 4.434 4.434 4.314 0.120 RESID 42 (V): CA 60.771 60.771 61.559 -0.788 RESID 42 (V): CB 33.599 33.599 33.059 0.540 RESID 42 (V): H 7.847 7.847 7.905 -0.058 RESID 43 (H): N 118.938 118.938 124.347 -5.409 RESID 43 (H): HA 5.566 5.566 4.877 0.689 RESID 43 (H): CA 53.931 53.931 55.228 -1.298 RESID 43 (H): CB 37.649 37.649 31.875 5.774 RESID 43 (H): H 8.644 8.644 8.379 0.265 RESID 44 (R): N 122.301 122.301 121.965 0.336 RESID 44 (R): HA 3.970 3.970 4.325 -0.355 RESID 44 (R): CA 58.580 58.580 56.166 2.414 RESID 44 (R): H 8.828 8.828 8.632 0.196 RESID 45 (E): N 126.010 126.010 122.870 3.140 RESID 45 (E): HA 4.417 4.417 4.023 0.394 RESID 45 (E): CA 59.945 59.945 59.421 0.524 RESID 45 (E): CB 29.981 29.981 29.604 0.377 RESID 45 (E): H 7.895 7.895 8.978 -1.083 RESID 46 (E): N 118.177 118.177 118.960 -0.783 RESID 46 (E): HA 4.269 4.269 4.168 0.101 RESID 46 (E): CA 58.726 58.726 59.041 -0.314 RESID 46 (E): CB 27.085 27.085 29.110 -2.025 RESID 46 (E): H 10.765 10.765 8.674 2.091 RESID 47 (I): N 122.543 122.543 119.461 3.082 RESID 47 (I): HA 3.796 3.796 3.905 -0.109 RESID 47 (I): CA 61.102 61.102 62.112 -1.010 RESID 47 (I): CB 35.713 35.713 36.898 -1.185 RESID 47 (I): H 7.197 7.197 7.526 -0.329 RESID 48 (Y): N 122.234 122.234 121.760 0.474 RESID 48 (Y): HA 3.655 3.655 4.039 -0.384 RESID 48 (Y): CA 62.312 62.312 61.950 0.362 RESID 48 (Y): CB 39.249 39.249 38.203 1.046 RESID 48 (Y): H 8.134 8.134 8.345 -0.211 RESID 49 (Q): N 115.293 115.293 116.360 -1.067 RESID 49 (Q): HA 3.856 3.856 4.081 -0.225 RESID 49 (Q): CA 58.599 58.599 58.170 0.429 RESID 49 (Q): CB 28.265 28.265 28.563 -0.298 RESID 49 (Q): H 8.658 8.658 7.733 0.925 RESID 50 (R): N 120.188 120.188 117.116 3.072 RESID 50 (R): HA 3.983 3.983 4.183 -0.200 RESID 50 (R): CA 59.219 59.219 57.437 1.782 RESID 50 (R): CB 30.367 30.367 30.206 0.161 RESID 50 (R): H 7.135 7.135 7.577 -0.442 RESID 51 (I): N 120.791 120.791 118.291 2.500 RESID 51 (I): HA 3.628 3.628 3.973 -0.345 RESID 51 (I): CA 64.528 64.528 62.918 1.610 RESID 51 (I): CB 38.019 38.019 38.702 -0.682 RESID 51 (I): H 7.897 7.897 7.200 0.697 RESID 52 (Q): N 118.963 118.963 118.413 0.550 RESID 52 (Q): HA 3.808 3.808 3.965 -0.157 RESID 52 (Q): CA 57.546 57.546 56.413 1.133 RESID 52 (Q): CB 28.215 28.215 27.380 0.836 RESID 52 (Q): H 7.915 7.915 7.696 0.219 RESID 53 (A): N 120.242 120.242 120.438 -0.196 RESID 53 (A): HA 4.190 4.190 4.188 0.002 RESID 53 (A): CA 53.069 53.069 52.813 0.256 RESID 53 (A): CB 18.757 18.757 18.842 -0.085 RESID 53 (A): H 7.558 7.558 7.706 -0.148 RESID 54 (G): N 105.982 105.982 104.467 1.515 RESID 54 (G): CA 45.670 45.670 44.940 0.730 RESID 54 (G): H 7.714 7.714 7.807 -0.093 RESID 55 (L): N 120.632 120.632 117.455 3.177 RESID 55 (L): HA 4.320 4.320 5.007 -0.687 RESID 55 (L): CA 55.352 55.352 53.817 1.535 RESID 55 (L): CB 42.303 42.303 42.854 -0.551 RESID 55 (L): H 7.725 7.725 8.015 -0.290 RESID 56 (T): N 113.330 113.330 107.993 5.337 RESID 56 (T): HA 4.258 4.258 4.418 -0.161 RESID 56 (T): CA 61.410 61.410 61.415 -0.005 RESID 56 (T): CB 70.101 70.101 69.486 0.615 RESID 56 (T): H 7.902 7.902 8.177 -0.275 RESID 57 (A): N 127.054 127.054 123.837 3.217 RESID 57 (A): HA 4.475 4.475 4.733 -0.258 RESID 57 (A): CA 50.560 50.560 50.305 0.255 RESID 57 (A): CB 18.502 18.502 20.505 -2.003 RESID 57 (A): H 8.050 8.050 7.394 0.656 RESID 58 (P): HA 4.269 4.269 4.197 0.072 RESID 58 (P): CA 63.723 63.723 64.044 -0.321 RESID 58 (P): CB 31.907 31.907 32.178 -0.271 N HA C CA CB H RESID 3 (I): 8.010 0.591 ----- -0.819 -1.229 1.984 RESID 4 (L): 0.895 0.227 ----- -1.305 1.916 0.568 RESID 5 (T): -0.687 0.894 ----- -1.054 0.743 1.201 RESID 6 (R): -2.447 0.430 ----- -0.143 6.058 0.828 RESID 7 (K): 1.343 0.415 ----- -0.658 -0.565 0.286 RESID 8 (V): -0.138 -0.710 ----- 2.612 0.505 -0.829 RESID 9 (G): 1.418 ----- ----- -0.367 ----- -0.050 RESID 10 (E): -0.898 0.113 ----- 1.176 1.140 0.431 RESID 11 (S): -0.693 0.612 ----- 0.938 0.522 0.309 RESID 12 (I): 4.889 -0.147 ----- -0.164 0.087 0.441 RESID 13 (N): 6.347 -0.038 ----- 0.975 -0.138 0.915 RESID 14 (I): 3.567 -0.053 ----- 0.078 -3.219 0.144 RESID 15 (G): 2.951 ----- ----- -0.204 ----- 0.479 RESID 16 (D): -0.213 0.260 ----- 1.206 0.989 0.418 RESID 17 (D): -4.233 -0.110 ----- 0.253 -1.235 0.195 RESID 18 (I): -1.510 -0.023 ----- -0.115 -2.160 -0.495 RESID 19 (T): 1.882 0.142 ----- -0.708 -0.719 0.055 RESID 20 (I): 1.529 -0.017 ----- -0.453 -1.731 -0.257 RESID 21 (T): 3.691 -0.144 ----- 0.040 -0.449 0.511 RESID 22 (I): -1.599 -0.486 ----- 0.929 -4.113 -0.277 RESID 23 (L): -0.122 0.450 ----- -0.197 0.353 0.467 RESID 24 (G): -0.162 ----- ----- 1.219 ----- -0.057 RESID 25 (V): 4.584 -0.144 ----- 2.566 0.475 0.047 RESID 26 (S): 3.261 0.010 ----- -3.536 -0.373 -0.248 RESID 27 (G): 4.028 ----- ----- 1.823 ----- 0.636 RESID 28 (Q): 2.419 -0.041 ----- -1.187 0.524 0.059 RESID 29 (Q): -2.320 0.284 ----- -1.477 1.604 0.441 RESID 30 (V): 1.593 0.125 ----- -1.014 0.293 0.782 RESID 31 (R): 0.174 0.024 ----- -0.108 0.391 -0.007 RESID 32 (I): 4.501 -0.298 ----- 0.375 -1.089 0.725 RESID 33 (G): 1.677 ----- ----- 0.789 ----- 0.214 RESID 34 (I): 5.051 0.049 ----- 0.616 -1.428 1.435 RESID 35 (N): 5.430 0.108 ----- -0.519 -0.798 0.193 RESID 36 (A): -2.397 -0.175 ----- -0.147 -1.165 0.037 RESID 37 (P): ----- -0.137 ----- 0.723 0.023 ----- RESID 38 (K): 0.545 -0.305 ----- 1.345 0.232 0.081 RESID 39 (D): -4.868 -0.118 ----- -0.753 -1.269 -0.120 RESID 40 (V): 8.412 -0.499 ----- 2.345 -3.546 0.583 RESID 41 (A): 8.751 -0.430 ----- 1.160 -1.131 0.628 RESID 42 (V): 4.713 0.120 ----- -0.788 0.540 -0.058 RESID 43 (H): -5.409 0.689 ----- -1.298 5.774 0.265 RESID 44 (R): 0.336 -0.355 ----- 2.414 ----- 0.196 RESID 45 (E): 3.140 0.394 ----- 0.524 0.377 -1.083 RESID 46 (E): -0.783 0.101 ----- -0.314 -2.025 2.091 RESID 47 (I): 3.082 -0.109 ----- -1.010 -1.185 -0.329 RESID 48 (Y): 0.474 -0.384 ----- 0.362 1.046 -0.211 RESID 49 (Q): -1.067 -0.225 ----- 0.429 -0.298 0.925 RESID 50 (R): 3.072 -0.200 ----- 1.782 0.161 -0.442 RESID 51 (I): 2.500 -0.345 ----- 1.610 -0.682 0.697 RESID 52 (Q): 0.550 -0.157 ----- 1.133 0.836 0.219 RESID 53 (A): -0.196 0.002 ----- 0.256 -0.085 -0.148 RESID 54 (G): 1.515 ----- ----- 0.730 ----- -0.093 RESID 55 (L): 3.177 -0.687 ----- 1.535 -0.551 -0.290 RESID 56 (T): 5.337 -0.161 ----- -0.005 0.615 -0.275 RESID 57 (A): 3.217 -0.258 ----- 0.255 -2.003 0.656 RESID 58 (P): ----- 0.072 ----- -0.321 -0.271 ----- DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 55 Average Difference: -1.577 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 63 Average Difference: -0.006 +/- 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: 1.166 ppm Count: 57 Average Difference: -0.250 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 50 Average Difference: 0.212 +/- 1.788 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 55 Average Difference: -0.261 +/- 0.594 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.661 -1.530 RESID 2 (L): HA 4.628 4.628 5.129 -0.501 RESID 2 (L): CA 54.587 54.587 53.909 0.678 RESID 2 (L): CB 42.584 42.584 44.958 -2.374 RESID 2 (L): H 8.398 8.398 8.896 -0.498 RESID 3 (I): N 130.553 130.553 121.086 9.467 RESID 3 (I): HA 5.008 5.008 4.431 0.577 RESID 3 (I): CA 60.327 60.327 60.795 -0.468 RESID 3 (I): CB 38.133 38.133 38.937 -0.804 RESID 3 (I): H 10.460 10.460 8.047 2.413 RESID 4 (L): N 125.358 125.358 125.039 0.319 RESID 4 (L): HA 4.963 4.963 4.738 0.225 RESID 4 (L): CA 52.865 52.865 54.069 -1.204 RESID 4 (L): CB 46.677 46.677 44.456 2.221 RESID 4 (L): H 8.905 8.905 8.175 0.730 RESID 5 (T): N 116.751 116.751 117.411 -0.660 RESID 5 (T): HA 5.488 5.488 4.633 0.855 RESID 5 (T): CA 60.717 60.717 61.930 -1.213 RESID 5 (T): CB 69.781 69.781 69.001 0.780 RESID 5 (T): H 9.479 9.479 8.189 1.290 RESID 6 (R): N 124.665 124.665 126.697 -2.032 RESID 6 (R): HA 4.989 4.989 4.530 0.459 RESID 6 (R): CA 55.266 55.266 55.630 -0.365 RESID 6 (R): CB 38.593 38.593 32.555 6.038 RESID 6 (R): H 9.293 9.293 8.480 0.812 RESID 7 (K): N 123.257 123.257 121.762 1.495 RESID 7 (K): HA 5.102 5.102 4.669 0.433 RESID 7 (K): CA 54.238 54.238 54.824 -0.586 RESID 7 (K): CB 34.302 34.302 35.027 -0.725 RESID 7 (K): H 9.412 9.412 9.147 0.265 RESID 8 (V): N 118.052 118.052 118.238 -0.186 RESID 8 (V): HA 3.277 3.277 4.028 -0.751 RESID 8 (V): CA 65.940 65.940 63.315 2.625 RESID 8 (V): CB 31.648 31.648 31.088 0.560 RESID 8 (V): H 7.480 7.480 8.318 -0.838 RESID 9 (G): N 115.983 115.983 114.615 1.368 RESID 9 (G): CA 44.555 44.555 44.908 -0.353 RESID 9 (G): H 9.192 9.192 9.226 -0.034 RESID 10 (E): N 119.194 119.194 120.042 -0.848 RESID 10 (E): HA 4.886 4.886 4.757 0.129 RESID 10 (E): CA 55.870 55.870 54.561 1.309 RESID 10 (E): CB 33.038 33.038 32.345 0.693 RESID 10 (E): H 8.294 8.294 7.856 0.438 RESID 11 (S): N 112.576 112.576 113.050 -0.474 RESID 11 (S): HA 5.875 5.875 5.305 0.570 RESID 11 (S): CA 58.033 58.033 57.171 0.862 RESID 11 (S): CB 67.006 67.006 66.062 0.944 RESID 11 (S): H 8.651 8.651 8.354 0.297 RESID 12 (I): N 124.514 124.514 119.818 4.696 RESID 12 (I): HA 4.383 4.383 4.489 -0.106 RESID 12 (I): CA 60.041 60.041 60.065 -0.024 RESID 12 (I): CB 42.818 42.818 42.830 -0.012 RESID 12 (I): H 9.266 9.266 8.771 0.495 RESID 13 (N): N 126.280 126.280 120.090 6.190 RESID 13 (N): HA 4.991 4.991 5.155 -0.164 RESID 13 (N): CA 53.546 53.546 52.529 1.017 RESID 13 (N): CB 41.558 41.558 41.631 -0.073 RESID 13 (N): H 9.360 9.360 8.458 0.902 RESID 14 (I): N 123.986 123.986 120.617 3.369 RESID 14 (I): HA 4.439 4.439 4.493 -0.054 RESID 14 (I): CA 60.646 60.646 60.573 0.073 RESID 14 (I): CB 38.509 38.509 41.678 -3.169 RESID 14 (I): H 8.425 8.425 8.384 0.041 RESID 15 (G): N 115.388 115.388 112.650 2.738 RESID 15 (G): CA 46.004 46.004 46.145 -0.141 RESID 15 (G): H 9.067 9.067 8.636 0.431 RESID 16 (D): N 120.794 120.794 122.680 -1.886 RESID 16 (D): HA 4.958 4.958 4.732 0.226 RESID 16 (D): CA 55.353 55.353 54.286 1.067 RESID 16 (D): CB 42.388 42.388 41.481 0.907 RESID 16 (D): H 8.760 8.760 8.388 0.372 RESID 17 (D): N 115.630 115.630 119.816 -4.186 RESID 17 (D): HA 4.748 4.748 4.846 -0.098 RESID 17 (D): CA 54.200 54.200 54.035 0.165 RESID 17 (D): CB 42.610 42.610 43.688 -1.077 RESID 17 (D): H 8.159 8.159 8.032 0.127 RESID 18 (I): N 118.662 118.662 120.125 -1.463 RESID 18 (I): HA 5.229 5.229 5.209 0.020 RESID 18 (I): CA 60.093 60.093 60.271 -0.178 RESID 18 (I): CB 39.842 39.842 42.040 -2.198 RESID 18 (I): H 7.168 7.168 7.662 -0.494 RESID 19 (T): N 122.951 122.951 121.120 1.831 RESID 19 (T): HA 5.125 5.125 5.002 0.123 RESID 19 (T): CA 60.957 60.957 61.651 -0.694 RESID 19 (T): CB 71.814 71.814 72.519 -0.705 RESID 19 (T): H 8.929 8.929 8.713 0.216 RESID 20 (I): N 123.522 123.522 122.120 1.402 RESID 20 (I): HA 4.929 4.929 4.989 -0.060 RESID 20 (I): CA 58.829 58.829 59.172 -0.343 RESID 20 (I): CB 40.386 40.386 42.076 -1.690 RESID 20 (I): H 8.933 8.933 9.117 -0.184 RESID 21 (T): N 123.651 123.651 119.717 3.934 RESID 21 (T): HA 4.830 4.830 4.991 -0.161 RESID 21 (T): CA 61.581 61.581 61.545 0.036 RESID 21 (T): CB 72.037 72.037 72.524 -0.487 RESID 21 (T): H 9.395 9.395 8.834 0.561 RESID 22 (I): N 125.699 125.699 127.037 -1.338 RESID 22 (I): HA 4.061 4.061 4.568 -0.507 RESID 22 (I): CA 59.160 59.160 58.245 0.915 RESID 22 (I): CB 33.845 33.845 38.001 -4.156 RESID 22 (I): H 8.108 8.108 8.379 -0.271 RESID 23 (L): N 129.578 129.578 128.825 0.753 RESID 23 (L): HA 4.594 4.594 4.311 0.283 RESID 23 (L): CA 56.030 56.030 56.118 -0.088 RESID 23 (L): CB 42.217 42.217 41.752 0.465 RESID 23 (L): H 8.756 8.756 8.500 0.256 RESID 24 (G): N 104.272 104.272 103.995 0.277 RESID 24 (G): CA 45.970 45.970 45.021 0.949 RESID 24 (G): H 7.514 7.514 7.632 -0.118 RESID 25 (V): N 120.134 120.134 115.934 4.200 RESID 25 (V): HA 4.647 4.647 5.112 -0.465 RESID 25 (V): CA 61.531 61.531 58.762 2.769 RESID 25 (V): CB 35.904 35.904 36.212 -0.308 RESID 25 (V): H 8.395 8.395 8.283 0.112 RESID 26 (S): N 121.285 121.285 118.860 2.425 RESID 26 (S): HA 4.603 4.603 4.747 -0.144 RESID 26 (S): CA 54.493 54.493 58.095 -3.602 RESID 26 (S): CB 63.660 63.660 63.899 -0.239 RESID 26 (S): H 8.572 8.572 8.620 -0.048 RESID 27 (G): N 118.284 118.284 115.476 2.808 RESID 27 (G): CA 47.497 47.497 46.515 0.982 RESID 27 (G): H 9.023 9.023 8.545 0.478 RESID 28 (Q): N 124.451 124.451 123.233 1.218 RESID 28 (Q): HA 4.279 4.279 4.513 -0.234 RESID 28 (Q): CA 55.059 55.059 55.473 -0.414 RESID 28 (Q): CB 29.318 29.318 29.530 -0.212 RESID 28 (Q): H 8.677 8.677 8.490 0.187 RESID 29 (Q): N 117.498 117.498 120.780 -3.282 RESID 29 (Q): HA 4.634 4.634 4.392 0.242 RESID 29 (Q): CA 55.294 55.294 56.141 -0.847 RESID 29 (Q): CB 31.664 31.664 29.725 1.939 RESID 29 (Q): H 8.008 8.008 7.682 0.326 RESID 30 (V): N 124.525 124.525 122.521 2.004 RESID 30 (V): HA 4.529 4.529 4.483 0.046 RESID 30 (V): CA 60.568 60.568 61.653 -1.085 RESID 30 (V): CB 34.606 34.606 33.789 0.817 RESID 30 (V): H 9.147 9.147 8.485 0.662 RESID 31 (R): N 128.593 128.593 128.885 -0.292 RESID 31 (R): HA 4.637 4.637 4.476 0.161 RESID 31 (R): CA 55.501 55.501 55.621 -0.120 RESID 31 (R): CB 31.889 31.889 31.071 0.818 RESID 31 (R): H 8.690 8.690 8.732 -0.042 RESID 32 (I): N 127.666 127.666 123.733 3.933 RESID 32 (I): HA 4.613 4.613 4.974 -0.361 RESID 32 (I): CA 59.838 59.838 59.306 0.532 RESID 32 (I): CB 41.183 41.183 42.036 -0.853 RESID 32 (I): H 9.114 9.114 8.394 0.720 RESID 33 (G): N 112.830 112.830 111.209 1.621 RESID 33 (G): CA 44.730 44.730 43.800 0.930 RESID 33 (G): H 9.177 9.177 8.991 0.186 RESID 34 (I): N 125.226 125.226 120.395 4.831 RESID 34 (I): HA 4.803 4.803 4.651 0.152 RESID 34 (I): CA 61.001 61.001 60.633 0.368 RESID 34 (I): CB 41.080 41.080 42.072 -0.992 RESID 34 (I): H 9.637 9.637 8.189 1.448 RESID 35 (N): N 129.590 129.590 125.573 4.017 RESID 35 (N): HA 5.094 5.094 5.011 0.083 RESID 35 (N): CA 52.185 52.185 52.103 0.082 RESID 35 (N): CB 40.108 40.108 40.054 0.054 RESID 35 (N): H 9.029 9.029 8.985 0.044 RESID 36 (A): N 125.688 125.688 128.230 -2.542 RESID 36 (A): HA 5.063 5.063 5.254 -0.191 RESID 36 (A): CA 49.365 49.365 49.232 0.133 RESID 36 (A): CB 19.873 19.873 20.932 -1.059 RESID 36 (A): H 8.208 8.208 8.087 0.121 RESID 37 (P): HA 4.415 4.415 4.518 -0.103 RESID 37 (P): CA 62.916 62.916 62.268 0.648 RESID 37 (P): CB 32.477 32.477 32.444 0.033 RESID 38 (K): N 121.103 121.103 119.333 1.770 RESID 38 (K): HA 3.825 3.825 4.046 -0.221 RESID 38 (K): CA 58.927 58.927 57.718 1.209 RESID 38 (K): CB 32.014 32.014 31.966 0.048 RESID 38 (K): H 8.550 8.550 8.611 -0.061 RESID 39 (D): N 113.829 113.829 118.405 -4.576 RESID 39 (D): HA 4.374 4.374 4.558 -0.184 RESID 39 (D): CA 54.078 54.078 55.244 -1.166 RESID 39 (D): CB 39.822 39.822 41.216 -1.394 RESID 39 (D): H 8.143 8.143 8.143 0.000 RESID 40 (V): N 122.624 122.624 115.241 7.383 RESID 40 (V): HA 3.980 3.980 4.465 -0.485 RESID 40 (V): CA 62.040 62.040 59.663 2.377 RESID 40 (V): CB 31.928 31.928 35.145 -3.217 RESID 40 (V): H 8.020 8.020 7.494 0.526 RESID 41 (A): N 133.718 133.718 123.915 9.803 RESID 41 (A): HA 4.474 4.474 4.636 -0.162 RESID 41 (A): CA 52.263 52.263 51.307 0.956 RESID 41 (A): CB 19.155 19.155 19.664 -0.509 RESID 41 (A): H 8.897 8.897 8.230 0.667 RESID 42 (V): N 125.194 125.194 120.696 4.498 RESID 42 (V): HA 4.434 4.434 4.242 0.192 RESID 42 (V): CA 60.771 60.771 61.733 -0.962 RESID 42 (V): CB 33.599 33.599 33.242 0.357 RESID 42 (V): H 7.847 7.847 7.845 0.002 RESID 43 (H): N 118.938 118.938 124.309 -5.371 RESID 43 (H): HA 5.566 5.566 4.983 0.583 RESID 43 (H): CA 53.931 53.931 55.250 -1.319 RESID 43 (H): CB 37.649 37.649 31.746 5.903 RESID 43 (H): H 8.644 8.644 8.301 0.343 RESID 44 (R): N 122.301 122.301 121.245 1.056 RESID 44 (R): HA 3.970 3.970 4.396 -0.426 RESID 44 (R): CA 58.580 58.580 55.712 2.868 RESID 44 (R): H 8.828 8.828 8.705 0.123 RESID 45 (E): N 126.010 126.010 122.088 3.922 RESID 45 (E): HA 4.417 4.417 4.052 0.365 RESID 45 (E): CA 59.945 59.945 59.548 0.397 RESID 45 (E): CB 29.981 29.981 29.686 0.295 RESID 45 (E): H 7.895 7.895 8.893 -0.998 RESID 46 (E): N 118.177 118.177 117.830 0.347 RESID 46 (E): HA 4.269 4.269 4.149 0.120 RESID 46 (E): CA 58.726 58.726 58.974 -0.248 RESID 46 (E): CB 27.085 27.085 29.403 -2.318 RESID 46 (E): H 10.765 10.765 8.607 2.158 RESID 47 (I): N 122.543 122.543 119.075 3.468 RESID 47 (I): HA 3.796 3.796 3.934 -0.138 RESID 47 (I): CA 61.102 61.102 62.033 -0.931 RESID 47 (I): CB 35.713 35.713 38.100 -2.387 RESID 47 (I): H 7.197 7.197 7.564 -0.367 RESID 48 (Y): N 122.234 122.234 122.136 0.098 RESID 48 (Y): HA 3.655 3.655 3.949 -0.294 RESID 48 (Y): CA 62.312 62.312 61.772 0.540 RESID 48 (Y): CB 39.249 39.249 38.200 1.049 RESID 48 (Y): H 8.134 8.134 8.561 -0.427 RESID 49 (Q): N 115.293 115.293 116.781 -1.488 RESID 49 (Q): HA 3.856 3.856 4.007 -0.151 RESID 49 (Q): CA 58.599 58.599 58.105 0.494 RESID 49 (Q): CB 28.265 28.265 28.306 -0.041 RESID 49 (Q): H 8.658 8.658 8.201 0.457 RESID 50 (R): N 120.188 120.188 118.359 1.829 RESID 50 (R): HA 3.983 3.983 4.172 -0.189 RESID 50 (R): CA 59.219 59.219 57.800 1.419 RESID 50 (R): CB 30.367 30.367 30.141 0.226 RESID 50 (R): H 7.135 7.135 7.835 -0.700 RESID 51 (I): N 120.791 120.791 121.641 -0.850 RESID 51 (I): HA 3.628 3.628 3.833 -0.205 RESID 51 (I): CA 64.528 64.528 64.064 0.464 RESID 51 (I): CB 38.019 38.019 37.833 0.186 RESID 51 (I): H 7.897 7.897 7.496 0.401 RESID 52 (Q): N 118.963 118.963 117.403 1.560 RESID 52 (Q): HA 3.808 3.808 4.000 -0.192 RESID 52 (Q): CA 57.546 57.546 56.723 0.823 RESID 52 (Q): CB 28.215 28.215 26.638 1.577 RESID 52 (Q): H 7.915 7.915 7.442 0.473 RESID 53 (A): N 120.242 120.242 120.751 -0.509 RESID 53 (A): HA 4.190 4.190 4.211 -0.021 RESID 53 (A): CA 53.069 53.069 52.535 0.534 RESID 53 (A): CB 18.757 18.757 19.161 -0.404 RESID 53 (A): H 7.558 7.558 7.329 0.229 RESID 54 (G): N 105.982 105.982 104.877 1.105 RESID 54 (G): CA 45.670 45.670 44.825 0.845 RESID 54 (G): H 7.714 7.714 7.934 -0.220 RESID 55 (L): N 120.632 120.632 116.955 3.677 RESID 55 (L): HA 4.320 4.320 5.058 -0.738 RESID 55 (L): CA 55.352 55.352 53.453 1.899 RESID 55 (L): CB 42.303 42.303 43.420 -1.117 RESID 55 (L): H 7.725 7.725 8.347 -0.622 RESID 56 (T): N 113.330 113.330 108.136 5.194 RESID 56 (T): HA 4.258 4.258 4.499 -0.241 RESID 56 (T): CA 61.410 61.410 62.583 -1.173 RESID 56 (T): CB 70.101 70.101 69.253 0.848 RESID 56 (T): H 7.902 7.902 8.307 -0.405 RESID 57 (A): N 127.054 127.054 123.411 3.643 RESID 57 (A): HA 4.475 4.475 4.583 -0.108 RESID 57 (A): CA 50.560 50.560 50.270 0.290 RESID 57 (A): CB 18.502 18.502 19.336 -0.834 RESID 57 (A): H 8.050 8.050 7.489 0.561 RESID 58 (P): HA 4.269 4.269 4.210 0.059 RESID 58 (P): CA 63.723 63.723 64.092 -0.369 RESID 58 (P): CB 31.907 31.907 32.069 -0.162 N HA C CA CB H RESID 3 (I): 9.467 0.577 ----- -0.468 -0.804 2.413 RESID 4 (L): 0.319 0.225 ----- -1.204 2.221 0.730 RESID 5 (T): -0.660 0.855 ----- -1.213 0.780 1.290 RESID 6 (R): -2.032 0.459 ----- -0.365 6.038 0.812 RESID 7 (K): 1.495 0.433 ----- -0.586 -0.725 0.265 RESID 8 (V): -0.186 -0.751 ----- 2.625 0.560 -0.838 RESID 9 (G): 1.368 ----- ----- -0.353 ----- -0.034 RESID 10 (E): -0.848 0.129 ----- 1.309 0.693 0.438 RESID 11 (S): -0.474 0.570 ----- 0.862 0.944 0.297 RESID 12 (I): 4.696 -0.106 ----- -0.024 -0.012 0.495 RESID 13 (N): 6.190 -0.164 ----- 1.017 -0.073 0.902 RESID 14 (I): 3.369 -0.054 ----- 0.073 -3.169 0.041 RESID 15 (G): 2.738 ----- ----- -0.141 ----- 0.431 RESID 16 (D): -1.886 0.226 ----- 1.067 0.907 0.372 RESID 17 (D): -4.186 -0.098 ----- 0.165 -1.077 0.127 RESID 18 (I): -1.463 0.020 ----- -0.178 -2.198 -0.494 RESID 19 (T): 1.831 0.123 ----- -0.694 -0.705 0.216 RESID 20 (I): 1.402 -0.060 ----- -0.343 -1.690 -0.184 RESID 21 (T): 3.934 -0.161 ----- 0.036 -0.487 0.561 RESID 22 (I): -1.338 -0.507 ----- 0.915 -4.156 -0.271 RESID 23 (L): 0.753 0.283 ----- -0.088 0.465 0.256 RESID 24 (G): 0.277 ----- ----- 0.949 ----- -0.118 RESID 25 (V): 4.200 -0.465 ----- 2.769 -0.308 0.112 RESID 26 (S): 2.425 -0.144 ----- -3.602 -0.239 -0.048 RESID 27 (G): 2.808 ----- ----- 0.982 ----- 0.478 RESID 28 (Q): 1.218 -0.234 ----- -0.414 -0.212 0.187 RESID 29 (Q): -3.282 0.242 ----- -0.847 1.939 0.326 RESID 30 (V): 2.004 0.046 ----- -1.085 0.817 0.662 RESID 31 (R): -0.292 0.161 ----- -0.120 0.818 -0.042 RESID 32 (I): 3.933 -0.361 ----- 0.532 -0.853 0.720 RESID 33 (G): 1.621 ----- ----- 0.930 ----- 0.186 RESID 34 (I): 4.831 0.152 ----- 0.368 -0.992 1.448 RESID 35 (N): 4.017 0.083 ----- 0.082 0.054 0.044 RESID 36 (A): -2.542 -0.191 ----- 0.133 -1.059 0.121 RESID 37 (P): ----- -0.103 ----- 0.648 0.033 ----- RESID 38 (K): 1.770 -0.221 ----- 1.209 0.048 -0.061 RESID 39 (D): -4.576 -0.184 ----- -1.166 -1.394 0.000 RESID 40 (V): 7.383 -0.485 ----- 2.377 -3.217 0.526 RESID 41 (A): 9.803 -0.162 ----- 0.956 -0.509 0.667 RESID 42 (V): 4.498 0.192 ----- -0.962 0.357 0.002 RESID 43 (H): -5.371 0.583 ----- -1.319 5.903 0.343 RESID 44 (R): 1.056 -0.426 ----- 2.868 ----- 0.123 RESID 45 (E): 3.922 0.365 ----- 0.397 0.295 -0.998 RESID 46 (E): 0.347 0.120 ----- -0.248 -2.318 2.158 RESID 47 (I): 3.468 -0.138 ----- -0.931 -2.387 -0.367 RESID 48 (Y): 0.098 -0.294 ----- 0.540 1.049 -0.427 RESID 49 (Q): -1.488 -0.151 ----- 0.494 -0.041 0.457 RESID 50 (R): 1.829 -0.189 ----- 1.419 0.226 -0.700 RESID 51 (I): -0.850 -0.205 ----- 0.464 0.186 0.401 RESID 52 (Q): 1.560 -0.192 ----- 0.823 1.577 0.473 RESID 53 (A): -0.509 -0.021 ----- 0.534 -0.404 0.229 RESID 54 (G): 1.105 ----- ----- 0.845 ----- -0.220 RESID 55 (L): 3.677 -0.738 ----- 1.899 -1.117 -0.622 RESID 56 (T): 5.194 -0.241 ----- -1.173 0.848 -0.405 RESID 57 (A): 3.643 -0.108 ----- 0.290 -0.834 0.561 RESID 58 (P): ----- 0.059 ----- -0.369 -0.162 ----- DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 55 Average Difference: -1.468 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: 0.000 +/- 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: 1.144 ppm Count: 57 Average Difference: -0.234 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 50 Average Difference: 0.135 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 55 Average Difference: -0.246 +/- 0.627 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.442 -1.311 RESID 2 (L): HA 4.628 4.628 5.139 -0.511 RESID 2 (L): CA 54.587 54.587 53.906 0.681 RESID 2 (L): CB 42.584 42.584 44.961 -2.377 RESID 2 (L): H 8.398 8.398 8.908 -0.510 RESID 3 (I): N 130.553 130.553 121.019 9.534 RESID 3 (I): HA 5.008 5.008 4.423 0.585 RESID 3 (I): CA 60.327 60.327 60.794 -0.467 RESID 3 (I): CB 38.133 38.133 39.015 -0.882 RESID 3 (I): H 10.460 10.460 8.053 2.407 RESID 4 (L): N 125.358 125.358 124.864 0.494 RESID 4 (L): HA 4.963 4.963 4.721 0.242 RESID 4 (L): CA 52.865 52.865 54.158 -1.293 RESID 4 (L): CB 46.677 46.677 44.276 2.401 RESID 4 (L): H 8.905 8.905 8.183 0.722 RESID 5 (T): N 116.751 116.751 116.876 -0.125 RESID 5 (T): HA 5.488 5.488 4.625 0.863 RESID 5 (T): CA 60.717 60.717 61.918 -1.201 RESID 5 (T): CB 69.781 69.781 69.354 0.427 RESID 5 (T): H 9.479 9.479 8.185 1.294 RESID 6 (R): N 124.665 124.665 126.692 -2.027 RESID 6 (R): HA 4.989 4.989 4.534 0.455 RESID 6 (R): CA 55.266 55.266 55.374 -0.109 RESID 6 (R): CB 38.593 38.593 32.520 6.073 RESID 6 (R): H 9.293 9.293 8.432 0.861 RESID 7 (K): N 123.257 123.257 121.824 1.433 RESID 7 (K): HA 5.102 5.102 4.689 0.413 RESID 7 (K): CA 54.238 54.238 54.885 -0.647 RESID 7 (K): CB 34.302 34.302 34.884 -0.582 RESID 7 (K): H 9.412 9.412 9.011 0.401 RESID 8 (V): N 118.052 118.052 118.098 -0.046 RESID 8 (V): HA 3.277 3.277 3.994 -0.717 RESID 8 (V): CA 65.940 65.940 63.254 2.686 RESID 8 (V): CB 31.648 31.648 31.189 0.459 RESID 8 (V): H 7.480 7.480 8.301 -0.821 RESID 9 (G): N 115.983 115.983 114.406 1.577 RESID 9 (G): CA 44.555 44.555 44.929 -0.374 RESID 9 (G): H 9.192 9.192 9.370 -0.178 RESID 10 (E): N 119.194 119.194 119.387 -0.193 RESID 10 (E): HA 4.886 4.886 4.778 0.108 RESID 10 (E): CA 55.870 55.870 54.846 1.024 RESID 10 (E): CB 33.038 33.038 32.117 0.921 RESID 10 (E): H 8.294 8.294 7.862 0.432 RESID 11 (S): N 112.576 112.576 113.205 -0.629 RESID 11 (S): HA 5.875 5.875 5.264 0.611 RESID 11 (S): CA 58.033 58.033 57.207 0.826 RESID 11 (S): CB 67.006 67.006 66.555 0.451 RESID 11 (S): H 8.651 8.651 8.402 0.249 RESID 12 (I): N 124.514 124.514 119.299 5.215 RESID 12 (I): HA 4.383 4.383 4.474 -0.091 RESID 12 (I): CA 60.041 60.041 60.652 -0.611 RESID 12 (I): CB 42.818 42.818 42.965 -0.147 RESID 12 (I): H 9.266 9.266 8.722 0.544 RESID 13 (N): N 126.280 126.280 121.304 4.976 RESID 13 (N): HA 4.991 4.991 5.100 -0.109 RESID 13 (N): CA 53.546 53.546 52.207 1.339 RESID 13 (N): CB 41.558 41.558 42.108 -0.550 RESID 13 (N): H 9.360 9.360 8.400 0.960 RESID 14 (I): N 123.986 123.986 120.372 3.614 RESID 14 (I): HA 4.439 4.439 4.437 0.002 RESID 14 (I): CA 60.646 60.646 60.657 -0.011 RESID 14 (I): CB 38.509 38.509 41.606 -3.097 RESID 14 (I): H 8.425 8.425 8.497 -0.072 RESID 15 (G): N 115.388 115.388 113.212 2.176 RESID 15 (G): CA 46.004 46.004 46.172 -0.168 RESID 15 (G): H 9.067 9.067 8.643 0.424 RESID 16 (D): N 120.794 120.794 122.759 -1.965 RESID 16 (D): HA 4.958 4.958 4.734 0.224 RESID 16 (D): CA 55.353 55.353 54.274 1.079 RESID 16 (D): CB 42.388 42.388 41.507 0.881 RESID 16 (D): H 8.760 8.760 8.383 0.377 RESID 17 (D): N 115.630 115.630 119.851 -4.221 RESID 17 (D): HA 4.748 4.748 4.844 -0.096 RESID 17 (D): CA 54.200 54.200 54.068 0.132 RESID 17 (D): CB 42.610 42.610 43.751 -1.141 RESID 17 (D): H 8.159 8.159 7.983 0.176 RESID 18 (I): N 118.662 118.662 120.298 -1.636 RESID 18 (I): HA 5.229 5.229 5.196 0.033 RESID 18 (I): CA 60.093 60.093 60.018 0.075 RESID 18 (I): CB 39.842 39.842 42.149 -2.307 RESID 18 (I): H 7.168 7.168 7.759 -0.591 RESID 19 (T): N 122.951 122.951 120.592 2.359 RESID 19 (T): HA 5.125 5.125 5.005 0.120 RESID 19 (T): CA 60.957 60.957 61.370 -0.413 RESID 19 (T): CB 71.814 71.814 72.441 -0.627 RESID 19 (T): H 8.929 8.929 8.792 0.137 RESID 20 (I): N 123.522 123.522 122.244 1.278 RESID 20 (I): HA 4.929 4.929 4.985 -0.056 RESID 20 (I): CA 58.829 58.829 59.233 -0.404 RESID 20 (I): CB 40.386 40.386 42.015 -1.629 RESID 20 (I): H 8.933 8.933 9.194 -0.261 RESID 21 (T): N 123.651 123.651 119.897 3.754 RESID 21 (T): HA 4.830 4.830 4.952 -0.122 RESID 21 (T): CA 61.581 61.581 61.496 0.085 RESID 21 (T): CB 72.037 72.037 72.537 -0.500 RESID 21 (T): H 9.395 9.395 8.920 0.475 RESID 22 (I): N 125.699 125.699 127.100 -1.401 RESID 22 (I): HA 4.061 4.061 4.662 -0.601 RESID 22 (I): CA 59.160 59.160 58.247 0.913 RESID 22 (I): CB 33.845 33.845 37.984 -4.139 RESID 22 (I): H 8.108 8.108 8.358 -0.250 RESID 23 (L): N 129.578 129.578 129.936 -0.358 RESID 23 (L): HA 4.594 4.594 4.156 0.438 RESID 23 (L): CA 56.030 56.030 56.242 -0.212 RESID 23 (L): CB 42.217 42.217 41.897 0.320 RESID 23 (L): H 8.756 8.756 8.359 0.397 RESID 24 (G): N 104.272 104.272 104.097 0.175 RESID 24 (G): CA 45.970 45.970 44.741 1.229 RESID 24 (G): H 7.514 7.514 7.550 -0.036 RESID 25 (V): N 120.134 120.134 115.888 4.246 RESID 25 (V): HA 4.647 4.647 5.002 -0.355 RESID 25 (V): CA 61.531 61.531 58.804 2.727 RESID 25 (V): CB 35.904 35.904 35.889 0.015 RESID 25 (V): H 8.395 8.395 8.385 0.010 RESID 26 (S): N 121.285 121.285 116.729 4.556 RESID 26 (S): HA 4.603 4.603 4.645 -0.042 RESID 26 (S): CA 54.493 54.493 57.512 -3.019 RESID 26 (S): CB 63.660 63.660 64.073 -0.413 RESID 26 (S): H 8.572 8.572 8.972 -0.400 RESID 27 (G): N 118.284 118.284 115.289 2.995 RESID 27 (G): CA 47.497 47.497 46.357 1.140 RESID 27 (G): H 9.023 9.023 8.568 0.455 RESID 28 (Q): N 124.451 124.451 123.117 1.334 RESID 28 (Q): HA 4.279 4.279 4.392 -0.113 RESID 28 (Q): CA 55.059 55.059 55.744 -0.685 RESID 28 (Q): CB 29.318 29.318 29.231 0.087 RESID 28 (Q): H 8.677 8.677 8.563 0.114 RESID 29 (Q): N 117.498 117.498 120.021 -2.523 RESID 29 (Q): HA 4.634 4.634 4.360 0.274 RESID 29 (Q): CA 55.294 55.294 56.722 -1.428 RESID 29 (Q): CB 31.664 31.664 29.958 1.706 RESID 29 (Q): H 8.008 8.008 7.697 0.311 RESID 30 (V): N 124.525 124.525 123.595 0.930 RESID 30 (V): HA 4.529 4.529 4.455 0.074 RESID 30 (V): CA 60.568 60.568 61.395 -0.827 RESID 30 (V): CB 34.606 34.606 33.953 0.653 RESID 30 (V): H 9.147 9.147 8.368 0.779 RESID 31 (R): N 128.593 128.593 127.938 0.655 RESID 31 (R): HA 4.637 4.637 4.523 0.114 RESID 31 (R): CA 55.501 55.501 55.064 0.437 RESID 31 (R): CB 31.889 31.889 30.255 1.634 RESID 31 (R): H 8.690 8.690 8.633 0.057 RESID 32 (I): N 127.666 127.666 123.192 4.474 RESID 32 (I): HA 4.613 4.613 5.026 -0.413 RESID 32 (I): CA 59.838 59.838 59.415 0.423 RESID 32 (I): CB 41.183 41.183 41.924 -0.741 RESID 32 (I): H 9.114 9.114 8.386 0.728 RESID 33 (G): N 112.830 112.830 111.613 1.217 RESID 33 (G): CA 44.730 44.730 43.988 0.742 RESID 33 (G): H 9.177 9.177 8.903 0.274 RESID 34 (I): N 125.226 125.226 119.953 5.273 RESID 34 (I): HA 4.803 4.803 4.839 -0.036 RESID 34 (I): CA 61.001 61.001 60.288 0.713 RESID 34 (I): CB 41.080 41.080 42.549 -1.469 RESID 34 (I): H 9.637 9.637 8.203 1.434 RESID 35 (N): N 129.590 129.590 123.968 5.622 RESID 35 (N): HA 5.094 5.094 4.979 0.115 RESID 35 (N): CA 52.185 52.185 52.831 -0.646 RESID 35 (N): CB 40.108 40.108 41.025 -0.917 RESID 35 (N): H 9.029 9.029 8.808 0.221 RESID 36 (A): N 125.688 125.688 128.095 -2.407 RESID 36 (A): HA 5.063 5.063 5.193 -0.130 RESID 36 (A): CA 49.365 49.365 49.611 -0.246 RESID 36 (A): CB 19.873 19.873 20.958 -1.085 RESID 36 (A): H 8.208 8.208 8.181 0.027 RESID 37 (P): HA 4.415 4.415 4.582 -0.167 RESID 37 (P): CA 62.916 62.916 62.250 0.666 RESID 37 (P): CB 32.477 32.477 32.246 0.231 RESID 38 (K): N 121.103 121.103 120.661 0.442 RESID 38 (K): HA 3.825 3.825 4.115 -0.290 RESID 38 (K): CA 58.927 58.927 57.638 1.289 RESID 38 (K): CB 32.014 32.014 31.788 0.226 RESID 38 (K): H 8.550 8.550 8.468 0.082 RESID 39 (D): N 113.829 113.829 118.700 -4.871 RESID 39 (D): HA 4.374 4.374 4.491 -0.117 RESID 39 (D): CA 54.078 54.078 54.804 -0.726 RESID 39 (D): CB 39.822 39.822 41.075 -1.253 RESID 39 (D): H 8.143 8.143 8.248 -0.105 RESID 40 (V): N 122.624 122.624 114.320 8.304 RESID 40 (V): HA 3.980 3.980 4.471 -0.491 RESID 40 (V): CA 62.040 62.040 59.693 2.347 RESID 40 (V): CB 31.928 31.928 35.453 -3.525 RESID 40 (V): H 8.020 8.020 7.436 0.584 RESID 41 (A): N 133.718 133.718 125.106 8.612 RESID 41 (A): HA 4.474 4.474 4.896 -0.422 RESID 41 (A): CA 52.263 52.263 51.146 1.117 RESID 41 (A): CB 19.155 19.155 20.125 -0.970 RESID 41 (A): H 8.897 8.897 8.269 0.628 RESID 42 (V): N 125.194 125.194 120.723 4.471 RESID 42 (V): HA 4.434 4.434 4.297 0.137 RESID 42 (V): CA 60.771 60.771 61.537 -0.766 RESID 42 (V): CB 33.599 33.599 33.131 0.468 RESID 42 (V): H 7.847 7.847 7.922 -0.075 RESID 43 (H): N 118.938 118.938 124.733 -5.795 RESID 43 (H): HA 5.566 5.566 4.960 0.606 RESID 43 (H): CA 53.931 53.931 55.294 -1.363 RESID 43 (H): CB 37.649 37.649 31.867 5.782 RESID 43 (H): H 8.644 8.644 8.340 0.304 RESID 44 (R): N 122.301 122.301 120.974 1.327 RESID 44 (R): HA 3.970 3.970 4.438 -0.468 RESID 44 (R): CA 58.580 58.580 55.610 2.970 RESID 44 (R): H 8.828 8.828 8.586 0.242 RESID 45 (E): N 126.010 126.010 120.938 5.072 RESID 45 (E): HA 4.417 4.417 4.016 0.401 RESID 45 (E): CA 59.945 59.945 59.290 0.655 RESID 45 (E): CB 29.981 29.981 29.518 0.463 RESID 45 (E): H 7.895 7.895 8.936 -1.041 RESID 46 (E): N 118.177 118.177 119.168 -0.991 RESID 46 (E): HA 4.269 4.269 4.176 0.093 RESID 46 (E): CA 58.726 58.726 58.973 -0.247 RESID 46 (E): CB 27.085 27.085 29.144 -2.059 RESID 46 (E): H 10.765 10.765 8.609 2.156 RESID 47 (I): N 122.543 122.543 119.400 3.143 RESID 47 (I): HA 3.796 3.796 3.916 -0.120 RESID 47 (I): CA 61.102 61.102 62.028 -0.926 RESID 47 (I): CB 35.713 35.713 36.854 -1.141 RESID 47 (I): H 7.197 7.197 7.587 -0.390 RESID 48 (Y): N 122.234 122.234 121.704 0.530 RESID 48 (Y): HA 3.655 3.655 4.018 -0.363 RESID 48 (Y): CA 62.312 62.312 61.855 0.457 RESID 48 (Y): CB 39.249 39.249 38.178 1.071 RESID 48 (Y): H 8.134 8.134 7.996 0.138 RESID 49 (Q): N 115.293 115.293 116.370 -1.077 RESID 49 (Q): HA 3.856 3.856 4.064 -0.208 RESID 49 (Q): CA 58.599 58.599 58.130 0.469 RESID 49 (Q): CB 28.265 28.265 28.553 -0.288 RESID 49 (Q): H 8.658 8.658 7.729 0.929 RESID 50 (R): N 120.188 120.188 116.941 3.247 RESID 50 (R): HA 3.983 3.983 4.179 -0.196 RESID 50 (R): CA 59.219 59.219 57.405 1.814 RESID 50 (R): CB 30.367 30.367 30.224 0.143 RESID 50 (R): H 7.135 7.135 7.563 -0.428 RESID 51 (I): N 120.791 120.791 118.092 2.699 RESID 51 (I): HA 3.628 3.628 3.979 -0.351 RESID 51 (I): CA 64.528 64.528 62.831 1.697 RESID 51 (I): CB 38.019 38.019 38.725 -0.706 RESID 51 (I): H 7.897 7.897 7.192 0.705 RESID 52 (Q): N 118.963 118.963 118.430 0.533 RESID 52 (Q): HA 3.808 3.808 3.969 -0.161 RESID 52 (Q): CA 57.546 57.546 56.336 1.210 RESID 52 (Q): CB 28.215 28.215 27.377 0.838 RESID 52 (Q): H 7.915 7.915 7.668 0.247 RESID 53 (A): N 120.242 120.242 120.446 -0.204 RESID 53 (A): HA 4.190 4.190 4.189 0.001 RESID 53 (A): CA 53.069 53.069 52.786 0.283 RESID 53 (A): CB 18.757 18.757 18.818 -0.061 RESID 53 (A): H 7.558 7.558 7.698 -0.140 RESID 54 (G): N 105.982 105.982 104.498 1.484 RESID 54 (G): CA 45.670 45.670 44.925 0.745 RESID 54 (G): H 7.714 7.714 7.784 -0.070 RESID 55 (L): N 120.632 120.632 116.971 3.661 RESID 55 (L): HA 4.320 4.320 5.023 -0.703 RESID 55 (L): CA 55.352 55.352 53.671 1.681 RESID 55 (L): CB 42.303 42.303 42.809 -0.506 RESID 55 (L): H 7.725 7.725 7.992 -0.267 RESID 56 (T): N 113.330 113.330 108.992 4.338 RESID 56 (T): HA 4.258 4.258 4.420 -0.162 RESID 56 (T): CA 61.410 61.410 62.404 -0.994 RESID 56 (T): CB 70.101 70.101 69.115 0.986 RESID 56 (T): H 7.902 7.902 8.208 -0.306 RESID 57 (A): N 127.054 127.054 124.540 2.514 RESID 57 (A): HA 4.475 4.475 4.630 -0.155 RESID 57 (A): CA 50.560 50.560 50.569 -0.009 RESID 57 (A): CB 18.502 18.502 20.118 -1.616 RESID 57 (A): H 8.050 8.050 7.553 0.497 RESID 58 (P): HA 4.269 4.269 4.400 -0.131 RESID 58 (P): CA 63.723 63.723 62.308 1.415 RESID 58 (P): CB 31.907 31.907 32.460 -0.553 N HA C CA CB H RESID 3 (I): 9.534 0.585 ----- -0.467 -0.882 2.407 RESID 4 (L): 0.494 0.242 ----- -1.293 2.401 0.722 RESID 5 (T): -0.125 0.863 ----- -1.201 0.427 1.294 RESID 6 (R): -2.027 0.455 ----- -0.109 6.073 0.861 RESID 7 (K): 1.433 0.413 ----- -0.647 -0.582 0.401 RESID 8 (V): -0.046 -0.717 ----- 2.686 0.459 -0.821 RESID 9 (G): 1.577 ----- ----- -0.374 ----- -0.178 RESID 10 (E): -0.193 0.108 ----- 1.024 0.921 0.432 RESID 11 (S): -0.629 0.611 ----- 0.826 0.451 0.249 RESID 12 (I): 5.215 -0.091 ----- -0.611 -0.147 0.544 RESID 13 (N): 4.976 -0.109 ----- 1.339 -0.550 0.960 RESID 14 (I): 3.614 0.002 ----- -0.011 -3.097 -0.072 RESID 15 (G): 2.176 ----- ----- -0.168 ----- 0.424 RESID 16 (D): -1.965 0.224 ----- 1.079 0.881 0.377 RESID 17 (D): -4.221 -0.096 ----- 0.132 -1.141 0.176 RESID 18 (I): -1.636 0.033 ----- 0.075 -2.307 -0.591 RESID 19 (T): 2.359 0.120 ----- -0.413 -0.627 0.137 RESID 20 (I): 1.278 -0.056 ----- -0.404 -1.629 -0.261 RESID 21 (T): 3.754 -0.122 ----- 0.085 -0.500 0.475 RESID 22 (I): -1.401 -0.601 ----- 0.913 -4.139 -0.250 RESID 23 (L): -0.358 0.438 ----- -0.212 0.320 0.397 RESID 24 (G): 0.175 ----- ----- 1.229 ----- -0.036 RESID 25 (V): 4.246 -0.355 ----- 2.727 0.015 0.010 RESID 26 (S): 4.556 -0.042 ----- -3.019 -0.413 -0.400 RESID 27 (G): 2.995 ----- ----- 1.140 ----- 0.455 RESID 28 (Q): 1.334 -0.113 ----- -0.685 0.087 0.114 RESID 29 (Q): -2.523 0.274 ----- -1.428 1.706 0.311 RESID 30 (V): 0.930 0.074 ----- -0.827 0.653 0.779 RESID 31 (R): 0.655 0.114 ----- 0.437 1.634 0.057 RESID 32 (I): 4.474 -0.413 ----- 0.423 -0.741 0.728 RESID 33 (G): 1.217 ----- ----- 0.742 ----- 0.274 RESID 34 (I): 5.273 -0.036 ----- 0.713 -1.469 1.434 RESID 35 (N): 5.622 0.115 ----- -0.646 -0.917 0.221 RESID 36 (A): -2.407 -0.130 ----- -0.246 -1.085 0.027 RESID 37 (P): ----- -0.167 ----- 0.666 0.231 ----- RESID 38 (K): 0.442 -0.290 ----- 1.289 0.226 0.082 RESID 39 (D): -4.871 -0.117 ----- -0.726 -1.253 -0.105 RESID 40 (V): 8.304 -0.491 ----- 2.347 -3.525 0.584 RESID 41 (A): 8.612 -0.422 ----- 1.117 -0.970 0.628 RESID 42 (V): 4.471 0.137 ----- -0.766 0.468 -0.075 RESID 43 (H): -5.795 0.606 ----- -1.363 5.782 0.304 RESID 44 (R): 1.327 -0.468 ----- 2.970 ----- 0.242 RESID 45 (E): 5.072 0.401 ----- 0.655 0.463 -1.041 RESID 46 (E): -0.991 0.093 ----- -0.247 -2.059 2.156 RESID 47 (I): 3.143 -0.120 ----- -0.926 -1.141 -0.390 RESID 48 (Y): 0.530 -0.363 ----- 0.457 1.071 0.138 RESID 49 (Q): -1.077 -0.208 ----- 0.469 -0.288 0.929 RESID 50 (R): 3.247 -0.196 ----- 1.814 0.143 -0.428 RESID 51 (I): 2.699 -0.351 ----- 1.697 -0.706 0.705 RESID 52 (Q): 0.533 -0.161 ----- 1.210 0.838 0.247 RESID 53 (A): -0.204 0.001 ----- 0.283 -0.061 -0.140 RESID 54 (G): 1.484 ----- ----- 0.745 ----- -0.070 RESID 55 (L): 3.661 -0.703 ----- 1.681 -0.506 -0.267 RESID 56 (T): 4.338 -0.162 ----- -0.994 0.986 -0.306 RESID 57 (A): 2.514 -0.155 ----- -0.009 -1.616 0.497 RESID 58 (P): ----- -0.131 ----- 1.415 -0.553 ----- DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 55 Average Difference: -1.572 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 63 Average Difference: 0.006 +/- 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: 1.176 ppm Count: 57 Average Difference: -0.303 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 50 Average Difference: 0.181 +/- 1.801 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 55 Average Difference: -0.270 +/- 0.627 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.753 -1.622 RESID 2 (L): HA 4.628 4.628 5.151 -0.523 RESID 2 (L): CA 54.587 54.587 53.878 0.709 RESID 2 (L): CB 42.584 42.584 44.968 -2.384 RESID 2 (L): H 8.398 8.398 8.912 -0.514 RESID 3 (I): N 130.553 130.553 122.291 8.262 RESID 3 (I): HA 5.008 5.008 4.419 0.589 RESID 3 (I): CA 60.327 60.327 61.160 -0.833 RESID 3 (I): CB 38.133 38.133 39.397 -1.264 RESID 3 (I): H 10.460 10.460 8.464 1.996 RESID 4 (L): N 125.358 125.358 125.054 0.304 RESID 4 (L): HA 4.963 4.963 4.755 0.208 RESID 4 (L): CA 52.865 52.865 53.994 -1.129 RESID 4 (L): CB 46.677 46.677 44.702 1.975 RESID 4 (L): H 8.905 8.905 8.239 0.666 RESID 5 (T): N 116.751 116.751 117.202 -0.451 RESID 5 (T): HA 5.488 5.488 4.667 0.821 RESID 5 (T): CA 60.717 60.717 61.713 -0.996 RESID 5 (T): CB 69.781 69.781 68.946 0.835 RESID 5 (T): H 9.479 9.479 8.268 1.211 RESID 6 (R): N 124.665 124.665 124.292 0.373 RESID 6 (R): HA 4.989 4.989 4.583 0.406 RESID 6 (R): CA 55.266 55.266 55.578 -0.312 RESID 6 (R): CB 38.593 38.593 32.119 6.474 RESID 6 (R): H 9.293 9.293 8.275 1.018 RESID 7 (K): N 123.257 123.257 121.725 1.532 RESID 7 (K): HA 5.102 5.102 4.685 0.417 RESID 7 (K): CA 54.238 54.238 54.877 -0.639 RESID 7 (K): CB 34.302 34.302 34.877 -0.575 RESID 7 (K): H 9.412 9.412 9.217 0.195 RESID 8 (V): N 118.052 118.052 118.271 -0.219 RESID 8 (V): HA 3.277 3.277 4.061 -0.784 RESID 8 (V): CA 65.940 65.940 63.256 2.684 RESID 8 (V): CB 31.648 31.648 31.058 0.590 RESID 8 (V): H 7.480 7.480 8.310 -0.830 RESID 9 (G): N 115.983 115.983 114.805 1.178 RESID 9 (G): CA 44.555 44.555 44.877 -0.321 RESID 9 (G): H 9.192 9.192 9.237 -0.045 RESID 10 (E): N 119.194 119.194 120.140 -0.946 RESID 10 (E): HA 4.886 4.886 4.751 0.135 RESID 10 (E): CA 55.870 55.870 54.687 1.183 RESID 10 (E): CB 33.038 33.038 32.256 0.782 RESID 10 (E): H 8.294 8.294 7.857 0.437 RESID 11 (S): N 112.576 112.576 113.199 -0.623 RESID 11 (S): HA 5.875 5.875 5.253 0.622 RESID 11 (S): CA 58.033 58.033 56.998 1.035 RESID 11 (S): CB 67.006 67.006 66.118 0.888 RESID 11 (S): H 8.651 8.651 8.322 0.329 RESID 12 (I): N 124.514 124.514 119.573 4.941 RESID 12 (I): HA 4.383 4.383 4.522 -0.139 RESID 12 (I): CA 60.041 60.041 60.054 -0.013 RESID 12 (I): CB 42.818 42.818 42.730 0.088 RESID 12 (I): H 9.266 9.266 8.760 0.506 RESID 13 (N): N 126.280 126.280 120.116 6.164 RESID 13 (N): HA 4.991 4.991 5.042 -0.051 RESID 13 (N): CA 53.546 53.546 52.565 0.981 RESID 13 (N): CB 41.558 41.558 41.639 -0.081 RESID 13 (N): H 9.360 9.360 8.456 0.904 RESID 14 (I): N 123.986 123.986 120.627 3.359 RESID 14 (I): HA 4.439 4.439 4.487 -0.048 RESID 14 (I): CA 60.646 60.646 60.585 0.061 RESID 14 (I): CB 38.509 38.509 41.740 -3.231 RESID 14 (I): H 8.425 8.425 8.365 0.060 RESID 15 (G): N 115.388 115.388 112.503 2.885 RESID 15 (G): CA 46.004 46.004 46.107 -0.103 RESID 15 (G): H 9.067 9.067 8.625 0.442 RESID 16 (D): N 120.794 120.794 122.703 -1.909 RESID 16 (D): HA 4.958 4.958 4.739 0.219 RESID 16 (D): CA 55.353 55.353 54.301 1.052 RESID 16 (D): CB 42.388 42.388 41.469 0.919 RESID 16 (D): H 8.760 8.760 8.376 0.384 RESID 17 (D): N 115.630 115.630 119.739 -4.109 RESID 17 (D): HA 4.748 4.748 4.841 -0.093 RESID 17 (D): CA 54.200 54.200 54.052 0.148 RESID 17 (D): CB 42.610 42.610 43.771 -1.161 RESID 17 (D): H 8.159 8.159 7.949 0.210 RESID 18 (I): N 118.662 118.662 120.314 -1.652 RESID 18 (I): HA 5.229 5.229 5.248 -0.019 RESID 18 (I): CA 60.093 60.093 59.908 0.185 RESID 18 (I): CB 39.842 39.842 42.018 -2.176 RESID 18 (I): H 7.168 7.168 7.742 -0.574 RESID 19 (T): N 122.951 122.951 120.639 2.312 RESID 19 (T): HA 5.125 5.125 4.988 0.137 RESID 19 (T): CA 60.957 60.957 61.464 -0.507 RESID 19 (T): CB 71.814 71.814 72.529 -0.715 RESID 19 (T): H 8.929 8.929 8.730 0.199 RESID 20 (I): N 123.522 123.522 121.777 1.745 RESID 20 (I): HA 4.929 4.929 4.896 0.033 RESID 20 (I): CA 58.829 58.829 59.346 -0.517 RESID 20 (I): CB 40.386 40.386 42.024 -1.638 RESID 20 (I): H 8.933 8.933 9.158 -0.225 RESID 21 (T): N 123.651 123.651 119.895 3.756 RESID 21 (T): HA 4.830 4.830 4.919 -0.089 RESID 21 (T): CA 61.581 61.581 61.521 0.060 RESID 21 (T): CB 72.037 72.037 72.254 -0.217 RESID 21 (T): H 9.395 9.395 8.883 0.512 RESID 22 (I): N 125.699 125.699 126.823 -1.124 RESID 22 (I): HA 4.061 4.061 4.522 -0.461 RESID 22 (I): CA 59.160 59.160 58.258 0.902 RESID 22 (I): CB 33.845 33.845 37.997 -4.152 RESID 22 (I): H 8.108 8.108 8.442 -0.334 RESID 23 (L): N 129.578 129.578 128.689 0.889 RESID 23 (L): HA 4.594 4.594 4.284 0.310 RESID 23 (L): CA 56.030 56.030 56.240 -0.210 RESID 23 (L): CB 42.217 42.217 41.779 0.438 RESID 23 (L): H 8.756 8.756 8.347 0.409 RESID 24 (G): N 104.272 104.272 104.593 -0.321 RESID 24 (G): CA 45.970 45.970 44.750 1.220 RESID 24 (G): H 7.514 7.514 7.560 -0.046 RESID 25 (V): N 120.134 120.134 115.383 4.751 RESID 25 (V): HA 4.647 4.647 4.968 -0.321 RESID 25 (V): CA 61.531 61.531 59.042 2.489 RESID 25 (V): CB 35.904 35.904 35.645 0.259 RESID 25 (V): H 8.395 8.395 8.368 0.027 RESID 26 (S): N 121.285 121.285 117.847 3.438 RESID 26 (S): HA 4.603 4.603 4.613 -0.010 RESID 26 (S): CA 54.493 54.493 57.939 -3.446 RESID 26 (S): CB 63.660 63.660 64.092 -0.432 RESID 26 (S): H 8.572 8.572 8.829 -0.257 RESID 27 (G): N 118.284 118.284 115.293 2.991 RESID 27 (G): CA 47.497 47.497 46.685 0.812 RESID 27 (G): H 9.023 9.023 8.524 0.499 RESID 28 (Q): N 124.451 124.451 123.181 1.270 RESID 28 (Q): HA 4.279 4.279 4.501 -0.222 RESID 28 (Q): CA 55.059 55.059 55.447 -0.388 RESID 28 (Q): CB 29.318 29.318 29.596 -0.278 RESID 28 (Q): H 8.677 8.677 8.550 0.127 RESID 29 (Q): N 117.498 117.498 120.410 -2.912 RESID 29 (Q): HA 4.634 4.634 4.370 0.264 RESID 29 (Q): CA 55.294 55.294 56.744 -1.450 RESID 29 (Q): CB 31.664 31.664 29.912 1.752 RESID 29 (Q): H 8.008 8.008 7.755 0.253 RESID 30 (V): N 124.525 124.525 121.805 2.720 RESID 30 (V): HA 4.529 4.529 4.461 0.068 RESID 30 (V): CA 60.568 60.568 61.466 -0.898 RESID 30 (V): CB 34.606 34.606 33.739 0.868 RESID 30 (V): H 9.147 9.147 8.319 0.828 RESID 31 (R): N 128.593 128.593 128.387 0.206 RESID 31 (R): HA 4.637 4.637 4.612 0.025 RESID 31 (R): CA 55.501 55.501 55.510 -0.009 RESID 31 (R): CB 31.889 31.889 31.239 0.649 RESID 31 (R): H 8.690 8.690 8.705 -0.015 RESID 32 (I): N 127.666 127.666 123.521 4.145 RESID 32 (I): HA 4.613 4.613 4.913 -0.300 RESID 32 (I): CA 59.838 59.838 59.405 0.433 RESID 32 (I): CB 41.183 41.183 42.083 -0.900 RESID 32 (I): H 9.114 9.114 8.405 0.709 RESID 33 (G): N 112.830 112.830 111.137 1.693 RESID 33 (G): CA 44.730 44.730 43.937 0.793 RESID 33 (G): H 9.177 9.177 8.870 0.307 RESID 34 (I): N 125.226 125.226 119.768 5.458 RESID 34 (I): HA 4.803 4.803 4.826 -0.023 RESID 34 (I): CA 61.001 61.001 60.543 0.458 RESID 34 (I): CB 41.080 41.080 42.515 -1.435 RESID 34 (I): H 9.637 9.637 8.206 1.431 RESID 35 (N): N 129.590 129.590 123.937 5.653 RESID 35 (N): HA 5.094 5.094 4.963 0.131 RESID 35 (N): CA 52.185 52.185 52.675 -0.490 RESID 35 (N): CB 40.108 40.108 40.803 -0.695 RESID 35 (N): H 9.029 9.029 8.805 0.225 RESID 36 (A): N 125.688 125.688 127.974 -2.286 RESID 36 (A): HA 5.063 5.063 5.199 -0.136 RESID 36 (A): CA 49.365 49.365 49.514 -0.149 RESID 36 (A): CB 19.873 19.873 21.021 -1.148 RESID 36 (A): H 8.208 8.208 8.157 0.051 RESID 37 (P): HA 4.415 4.415 4.557 -0.142 RESID 37 (P): CA 62.916 62.916 62.200 0.716 RESID 37 (P): CB 32.477 32.477 32.486 -0.009 RESID 38 (K): N 121.103 121.103 120.790 0.313 RESID 38 (K): HA 3.825 3.825 4.164 -0.339 RESID 38 (K): CA 58.927 58.927 57.619 1.308 RESID 38 (K): CB 32.014 32.014 31.865 0.149 RESID 38 (K): H 8.550 8.550 8.552 -0.002 RESID 39 (D): N 113.829 113.829 119.096 -5.267 RESID 39 (D): HA 4.374 4.374 4.495 -0.121 RESID 39 (D): CA 54.078 54.078 55.150 -1.072 RESID 39 (D): CB 39.822 39.822 40.958 -1.136 RESID 39 (D): H 8.143 8.143 8.412 -0.269 RESID 40 (V): N 122.624 122.624 114.652 7.972 RESID 40 (V): HA 3.980 3.980 4.470 -0.490 RESID 40 (V): CA 62.040 62.040 59.779 2.261 RESID 40 (V): CB 31.928 31.928 35.125 -3.197 RESID 40 (V): H 8.020 8.020 7.422 0.598 RESID 41 (A): N 133.718 133.718 124.089 9.629 RESID 41 (A): HA 4.474 4.474 4.930 -0.456 RESID 41 (A): CA 52.263 52.263 50.914 1.349 RESID 41 (A): CB 19.155 19.155 20.464 -1.309 RESID 41 (A): H 8.897 8.897 8.323 0.574 RESID 42 (V): N 125.194 125.194 119.602 5.592 RESID 42 (V): HA 4.434 4.434 4.281 0.153 RESID 42 (V): CA 60.771 60.771 61.339 -0.568 RESID 42 (V): CB 33.599 33.599 32.996 0.603 RESID 42 (V): H 7.847 7.847 7.877 -0.030 RESID 43 (H): N 118.938 118.938 123.610 -4.672 RESID 43 (H): HA 5.566 5.566 4.874 0.692 RESID 43 (H): CA 53.931 53.931 55.280 -1.349 RESID 43 (H): CB 37.649 37.649 31.572 6.077 RESID 43 (H): H 8.644 8.644 8.374 0.270 RESID 44 (R): N 122.301 122.301 121.475 0.826 RESID 44 (R): HA 3.970 3.970 4.331 -0.361 RESID 44 (R): CA 58.580 58.580 56.085 2.495 RESID 44 (R): H 8.828 8.828 8.688 0.140 RESID 45 (E): N 126.010 126.010 122.698 3.312 RESID 45 (E): HA 4.417 4.417 4.029 0.388 RESID 45 (E): CA 59.945 59.945 59.013 0.932 RESID 45 (E): CB 29.981 29.981 28.943 1.038 RESID 45 (E): H 7.895 7.895 8.989 -1.094 RESID 46 (E): N 118.177 118.177 119.422 -1.245 RESID 46 (E): HA 4.269 4.269 4.160 0.109 RESID 46 (E): CA 58.726 58.726 59.191 -0.465 RESID 46 (E): CB 27.085 27.085 29.140 -2.054 RESID 46 (E): H 10.765 10.765 8.552 2.213 RESID 47 (I): N 122.543 122.543 119.035 3.508 RESID 47 (I): HA 3.796 3.796 3.896 -0.100 RESID 47 (I): CA 61.102 61.102 62.338 -1.236 RESID 47 (I): CB 35.713 35.713 36.862 -1.149 RESID 47 (I): H 7.197 7.197 7.642 -0.445 RESID 48 (Y): N 122.234 122.234 122.469 -0.235 RESID 48 (Y): HA 3.655 3.655 4.074 -0.419 RESID 48 (Y): CA 62.312 62.312 61.990 0.322 RESID 48 (Y): CB 39.249 39.249 38.420 0.828 RESID 48 (Y): H 8.134 8.134 7.765 0.369 RESID 49 (Q): N 115.293 115.293 117.975 -2.682 RESID 49 (Q): HA 3.856 3.856 4.079 -0.223 RESID 49 (Q): CA 58.599 58.599 58.283 0.316 RESID 49 (Q): CB 28.265 28.265 28.454 -0.189 RESID 49 (Q): H 8.658 8.658 7.996 0.662 RESID 50 (R): N 120.188 120.188 117.077 3.111 RESID 50 (R): HA 3.983 3.983 4.196 -0.213 RESID 50 (R): CA 59.219 59.219 57.517 1.702 RESID 50 (R): CB 30.367 30.367 30.423 -0.056 RESID 50 (R): H 7.135 7.135 7.524 -0.389 RESID 51 (I): N 120.791 120.791 118.451 2.340 RESID 51 (I): HA 3.628 3.628 3.931 -0.303 RESID 51 (I): CA 64.528 64.528 63.013 1.515 RESID 51 (I): CB 38.019 38.019 38.706 -0.688 RESID 51 (I): H 7.897 7.897 7.292 0.605 RESID 52 (Q): N 118.963 118.963 118.521 0.442 RESID 52 (Q): HA 3.808 3.808 3.971 -0.163 RESID 52 (Q): CA 57.546 57.546 56.409 1.137 RESID 52 (Q): CB 28.215 28.215 27.369 0.846 RESID 52 (Q): H 7.915 7.915 7.749 0.166 RESID 53 (A): N 120.242 120.242 120.305 -0.063 RESID 53 (A): HA 4.190 4.190 4.188 0.002 RESID 53 (A): CA 53.069 53.069 52.896 0.173 RESID 53 (A): CB 18.757 18.757 18.780 -0.023 RESID 53 (A): H 7.558 7.558 7.876 -0.318 RESID 54 (G): N 105.982 105.982 104.332 1.650 RESID 54 (G): CA 45.670 45.670 44.966 0.704 RESID 54 (G): H 7.714 7.714 7.745 -0.031 RESID 55 (L): N 120.632 120.632 116.831 3.801 RESID 55 (L): HA 4.320 4.320 5.025 -0.705 RESID 55 (L): CA 55.352 55.352 53.624 1.728 RESID 55 (L): CB 42.303 42.303 42.677 -0.374 RESID 55 (L): H 7.725 7.725 7.847 -0.122 RESID 56 (T): N 113.330 113.330 112.671 0.659 RESID 56 (T): HA 4.258 4.258 4.430 -0.172 RESID 56 (T): CA 61.410 61.410 62.071 -0.661 RESID 56 (T): CB 70.101 70.101 69.689 0.412 RESID 56 (T): H 7.902 7.902 8.318 -0.416 RESID 57 (A): N 127.054 127.054 124.142 2.912 RESID 57 (A): HA 4.475 4.475 4.720 -0.245 RESID 57 (A): CA 50.560 50.560 50.460 0.100 RESID 57 (A): CB 18.502 18.502 19.131 -0.629 RESID 57 (A): H 8.050 8.050 7.875 0.175 RESID 58 (P): HA 4.269 4.269 4.418 -0.149 RESID 58 (P): CA 63.723 63.723 62.346 1.377 RESID 58 (P): CB 31.907 31.907 32.398 -0.491 N HA C CA CB H RESID 3 (I): 8.262 0.589 ----- -0.833 -1.264 1.996 RESID 4 (L): 0.304 0.208 ----- -1.129 1.975 0.666 RESID 5 (T): -0.451 0.821 ----- -0.996 0.835 1.211 RESID 6 (R): 0.373 0.406 ----- -0.312 6.474 1.018 RESID 7 (K): 1.532 0.417 ----- -0.639 -0.575 0.195 RESID 8 (V): -0.219 -0.784 ----- 2.684 0.590 -0.830 RESID 9 (G): 1.178 ----- ----- -0.321 ----- -0.045 RESID 10 (E): -0.946 0.135 ----- 1.183 0.782 0.437 RESID 11 (S): -0.623 0.622 ----- 1.035 0.888 0.329 RESID 12 (I): 4.941 -0.139 ----- -0.013 0.088 0.506 RESID 13 (N): 6.164 -0.051 ----- 0.981 -0.081 0.904 RESID 14 (I): 3.359 -0.048 ----- 0.061 -3.231 0.060 RESID 15 (G): 2.885 ----- ----- -0.103 ----- 0.442 RESID 16 (D): -1.909 0.219 ----- 1.052 0.919 0.384 RESID 17 (D): -4.109 -0.093 ----- 0.148 -1.161 0.210 RESID 18 (I): -1.652 -0.019 ----- 0.185 -2.176 -0.574 RESID 19 (T): 2.312 0.137 ----- -0.507 -0.715 0.199 RESID 20 (I): 1.745 0.033 ----- -0.517 -1.638 -0.225 RESID 21 (T): 3.756 -0.089 ----- 0.060 -0.217 0.512 RESID 22 (I): -1.124 -0.461 ----- 0.902 -4.152 -0.334 RESID 23 (L): 0.889 0.310 ----- -0.210 0.438 0.409 RESID 24 (G): -0.321 ----- ----- 1.220 ----- -0.046 RESID 25 (V): 4.751 -0.321 ----- 2.489 0.259 0.027 RESID 26 (S): 3.438 -0.010 ----- -3.446 -0.432 -0.257 RESID 27 (G): 2.991 ----- ----- 0.812 ----- 0.499 RESID 28 (Q): 1.270 -0.222 ----- -0.388 -0.278 0.127 RESID 29 (Q): -2.912 0.264 ----- -1.450 1.752 0.253 RESID 30 (V): 2.720 0.068 ----- -0.898 0.868 0.828 RESID 31 (R): 0.206 0.025 ----- -0.009 0.649 -0.015 RESID 32 (I): 4.145 -0.300 ----- 0.433 -0.900 0.709 RESID 33 (G): 1.693 ----- ----- 0.793 ----- 0.307 RESID 34 (I): 5.458 -0.023 ----- 0.458 -1.435 1.431 RESID 35 (N): 5.653 0.131 ----- -0.490 -0.695 0.225 RESID 36 (A): -2.286 -0.136 ----- -0.149 -1.148 0.051 RESID 37 (P): ----- -0.142 ----- 0.716 -0.009 ----- RESID 38 (K): 0.313 -0.339 ----- 1.308 0.149 -0.002 RESID 39 (D): -5.267 -0.121 ----- -1.072 -1.136 -0.269 RESID 40 (V): 7.972 -0.490 ----- 2.261 -3.197 0.598 RESID 41 (A): 9.629 -0.456 ----- 1.349 -1.309 0.574 RESID 42 (V): 5.592 0.153 ----- -0.568 0.603 -0.030 RESID 43 (H): -4.672 0.692 ----- -1.349 6.077 0.270 RESID 44 (R): 0.826 -0.361 ----- 2.495 ----- 0.140 RESID 45 (E): 3.312 0.388 ----- 0.932 1.038 -1.094 RESID 46 (E): -1.245 0.109 ----- -0.465 -2.054 2.213 RESID 47 (I): 3.508 -0.100 ----- -1.236 -1.149 -0.445 RESID 48 (Y): -0.235 -0.419 ----- 0.322 0.828 0.369 RESID 49 (Q): -2.682 -0.223 ----- 0.316 -0.189 0.662 RESID 50 (R): 3.111 -0.213 ----- 1.702 -0.056 -0.389 RESID 51 (I): 2.340 -0.303 ----- 1.515 -0.688 0.605 RESID 52 (Q): 0.442 -0.163 ----- 1.137 0.846 0.166 RESID 53 (A): -0.063 0.002 ----- 0.173 -0.023 -0.318 RESID 54 (G): 1.650 ----- ----- 0.704 ----- -0.031 RESID 55 (L): 3.801 -0.705 ----- 1.728 -0.374 -0.122 RESID 56 (T): 0.659 -0.172 ----- -0.661 0.412 -0.416 RESID 57 (A): 2.912 -0.245 ----- 0.100 -0.629 0.175 RESID 58 (P): ----- -0.149 ----- 1.377 -0.491 ----- DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 55 Average Difference: -1.523 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 63 Average Difference: 0.009 +/- 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: 1.152 ppm Count: 57 Average Difference: -0.273 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.807 ppm Count: 50 Average Difference: 0.146 +/- 1.819 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 55 Average Difference: -0.250 +/- 0.602 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.764 -1.633 RESID 2 (L): HA 4.628 4.628 5.145 -0.517 RESID 2 (L): CA 54.587 54.587 53.886 0.701 RESID 2 (L): CB 42.584 42.584 44.932 -2.348 RESID 2 (L): H 8.398 8.398 8.906 -0.508 RESID 3 (I): N 130.553 130.553 122.571 7.982 RESID 3 (I): HA 5.008 5.008 4.419 0.589 RESID 3 (I): CA 60.327 60.327 61.158 -0.832 RESID 3 (I): CB 38.133 38.133 39.336 -1.203 RESID 3 (I): H 10.460 10.460 8.473 1.987 RESID 4 (L): N 125.358 125.358 124.971 0.387 RESID 4 (L): HA 4.963 4.963 4.751 0.212 RESID 4 (L): CA 52.865 52.865 54.181 -1.316 RESID 4 (L): CB 46.677 46.677 44.717 1.960 RESID 4 (L): H 8.905 8.905 8.335 0.570 RESID 5 (T): N 116.751 116.751 117.194 -0.443 RESID 5 (T): HA 5.488 5.488 4.618 0.870 RESID 5 (T): CA 60.717 60.717 61.670 -0.953 RESID 5 (T): CB 69.781 69.781 69.179 0.602 RESID 5 (T): H 9.479 9.479 8.293 1.186 RESID 6 (R): N 124.665 124.665 125.083 -0.418 RESID 6 (R): HA 4.989 4.989 4.857 0.132 RESID 6 (R): CA 55.266 55.266 55.316 -0.050 RESID 6 (R): CB 38.593 38.593 32.151 6.441 RESID 6 (R): H 9.293 9.293 8.489 0.804 RESID 7 (K): N 123.257 123.257 118.441 4.816 RESID 7 (K): HA 5.102 5.102 4.623 0.479 RESID 7 (K): CA 54.238 54.238 54.974 -0.736 RESID 7 (K): CB 34.302 34.302 34.657 -0.355 RESID 7 (K): H 9.412 9.412 9.116 0.296 RESID 8 (V): N 118.052 118.052 118.290 -0.238 RESID 8 (V): HA 3.277 3.277 3.968 -0.691 RESID 8 (V): CA 65.940 65.940 63.336 2.604 RESID 8 (V): CB 31.648 31.648 31.119 0.529 RESID 8 (V): H 7.480 7.480 8.331 -0.851 RESID 9 (G): N 115.983 115.983 114.531 1.452 RESID 9 (G): CA 44.555 44.555 44.898 -0.342 RESID 9 (G): H 9.192 9.192 9.185 0.007 RESID 10 (E): N 119.194 119.194 120.162 -0.968 RESID 10 (E): HA 4.886 4.886 4.741 0.145 RESID 10 (E): CA 55.870 55.870 54.691 1.179 RESID 10 (E): CB 33.038 33.038 32.145 0.893 RESID 10 (E): H 8.294 8.294 7.849 0.445 RESID 11 (S): N 112.576 112.576 112.895 -0.319 RESID 11 (S): HA 5.875 5.875 5.222 0.653 RESID 11 (S): CA 58.033 58.033 57.230 0.803 RESID 11 (S): CB 67.006 67.006 66.087 0.919 RESID 11 (S): H 8.651 8.651 8.338 0.313 RESID 12 (I): N 124.514 124.514 120.194 4.320 RESID 12 (I): HA 4.383 4.383 4.527 -0.144 RESID 12 (I): CA 60.041 60.041 59.341 0.700 RESID 12 (I): CB 42.818 42.818 42.445 0.373 RESID 12 (I): H 9.266 9.266 8.871 0.395 RESID 13 (N): N 126.280 126.280 120.228 6.052 RESID 13 (N): HA 4.991 4.991 5.164 -0.173 RESID 13 (N): CA 53.546 53.546 52.540 1.006 RESID 13 (N): CB 41.558 41.558 41.940 -0.382 RESID 13 (N): H 9.360 9.360 8.474 0.886 RESID 14 (I): N 123.986 123.986 120.576 3.410 RESID 14 (I): HA 4.439 4.439 4.482 -0.043 RESID 14 (I): CA 60.646 60.646 60.573 0.073 RESID 14 (I): CB 38.509 38.509 41.680 -3.171 RESID 14 (I): H 8.425 8.425 8.494 -0.069 RESID 15 (G): N 115.388 115.388 112.789 2.599 RESID 15 (G): CA 46.004 46.004 46.169 -0.165 RESID 15 (G): H 9.067 9.067 8.638 0.429 RESID 16 (D): N 120.794 120.794 122.726 -1.932 RESID 16 (D): HA 4.958 4.958 4.736 0.222 RESID 16 (D): CA 55.353 55.353 54.286 1.067 RESID 16 (D): CB 42.388 42.388 41.481 0.907 RESID 16 (D): H 8.760 8.760 8.378 0.382 RESID 17 (D): N 115.630 115.630 119.784 -4.154 RESID 17 (D): HA 4.748 4.748 4.849 -0.101 RESID 17 (D): CA 54.200 54.200 54.038 0.162 RESID 17 (D): CB 42.610 42.610 43.732 -1.122 RESID 17 (D): H 8.159 8.159 7.996 0.163 RESID 18 (I): N 118.662 118.662 120.128 -1.466 RESID 18 (I): HA 5.229 5.229 5.248 -0.019 RESID 18 (I): CA 60.093 60.093 60.320 -0.227 RESID 18 (I): CB 39.842 39.842 42.080 -2.238 RESID 18 (I): H 7.168 7.168 7.700 -0.532 RESID 19 (T): N 122.951 122.951 121.379 1.572 RESID 19 (T): HA 5.125 5.125 4.987 0.138 RESID 19 (T): CA 60.957 60.957 61.685 -0.728 RESID 19 (T): CB 71.814 71.814 72.543 -0.729 RESID 19 (T): H 8.929 8.929 8.795 0.134 RESID 20 (I): N 123.522 123.522 121.962 1.560 RESID 20 (I): HA 4.929 4.929 4.960 -0.031 RESID 20 (I): CA 58.829 58.829 59.255 -0.427 RESID 20 (I): CB 40.386 40.386 41.934 -1.548 RESID 20 (I): H 8.933 8.933 9.179 -0.246 RESID 21 (T): N 123.651 123.651 120.111 3.540 RESID 21 (T): HA 4.830 4.830 4.914 -0.084 RESID 21 (T): CA 61.581 61.581 61.906 -0.325 RESID 21 (T): CB 72.037 72.037 72.322 -0.285 RESID 21 (T): H 9.395 9.395 8.830 0.565 RESID 22 (I): N 125.699 125.699 126.532 -0.833 RESID 22 (I): HA 4.061 4.061 4.582 -0.521 RESID 22 (I): CA 59.160 59.160 58.230 0.930 RESID 22 (I): CB 33.845 33.845 38.258 -4.413 RESID 22 (I): H 8.108 8.108 8.497 -0.389 RESID 23 (L): N 129.578 129.578 128.815 0.763 RESID 23 (L): HA 4.594 4.594 4.240 0.354 RESID 23 (L): CA 56.030 56.030 56.430 -0.400 RESID 23 (L): CB 42.217 42.217 41.795 0.422 RESID 23 (L): H 8.756 8.756 8.348 0.408 RESID 24 (G): N 104.272 104.272 104.407 -0.135 RESID 24 (G): CA 45.970 45.970 44.847 1.123 RESID 24 (G): H 7.514 7.514 7.570 -0.056 RESID 25 (V): N 120.134 120.134 115.788 4.346 RESID 25 (V): HA 4.647 4.647 4.815 -0.168 RESID 25 (V): CA 61.531 61.531 59.777 1.754 RESID 25 (V): CB 35.904 35.904 35.776 0.128 RESID 25 (V): H 8.395 8.395 8.184 0.211 RESID 26 (S): N 121.285 121.285 118.066 3.219 RESID 26 (S): HA 4.603 4.603 4.608 -0.005 RESID 26 (S): CA 54.493 54.493 58.312 -3.820 RESID 26 (S): CB 63.660 63.660 63.803 -0.143 RESID 26 (S): H 8.572 8.572 8.780 -0.208 RESID 27 (G): N 118.284 118.284 114.460 3.824 RESID 27 (G): CA 47.497 47.497 45.522 1.975 RESID 27 (G): H 9.023 9.023 8.341 0.682 RESID 28 (Q): N 124.451 124.451 122.691 1.760 RESID 28 (Q): HA 4.279 4.279 4.269 0.010 RESID 28 (Q): CA 55.059 55.059 56.377 -1.318 RESID 28 (Q): CB 29.318 29.318 28.801 0.517 RESID 28 (Q): H 8.677 8.677 8.600 0.077 RESID 29 (Q): N 117.498 117.498 119.862 -2.364 RESID 29 (Q): HA 4.634 4.634 4.312 0.322 RESID 29 (Q): CA 55.294 55.294 56.181 -0.887 RESID 29 (Q): CB 31.664 31.664 29.974 1.690 RESID 29 (Q): H 8.008 8.008 7.604 0.404 RESID 30 (V): N 124.525 124.525 121.816 2.709 RESID 30 (V): HA 4.529 4.529 4.409 0.120 RESID 30 (V): CA 60.568 60.568 61.654 -1.086 RESID 30 (V): CB 34.606 34.606 34.002 0.604 RESID 30 (V): H 9.147 9.147 8.310 0.837 RESID 31 (R): N 128.593 128.593 128.394 0.199 RESID 31 (R): HA 4.637 4.637 4.702 -0.065 RESID 31 (R): CA 55.501 55.501 55.310 0.191 RESID 31 (R): CB 31.889 31.889 31.636 0.254 RESID 31 (R): H 8.690 8.690 8.839 -0.149 RESID 32 (I): N 127.666 127.666 123.347 4.319 RESID 32 (I): HA 4.613 4.613 4.951 -0.338 RESID 32 (I): CA 59.838 59.838 59.389 0.450 RESID 32 (I): CB 41.183 41.183 42.212 -1.029 RESID 32 (I): H 9.114 9.114 8.424 0.690 RESID 33 (G): N 112.830 112.830 111.108 1.722 RESID 33 (G): CA 44.730 44.730 43.832 0.898 RESID 33 (G): H 9.177 9.177 8.980 0.197 RESID 34 (I): N 125.226 125.226 120.042 5.184 RESID 34 (I): HA 4.803 4.803 4.749 0.054 RESID 34 (I): CA 61.001 61.001 60.422 0.578 RESID 34 (I): CB 41.080 41.080 42.475 -1.395 RESID 34 (I): H 9.637 9.637 8.193 1.444 RESID 35 (N): N 129.590 129.590 124.263 5.327 RESID 35 (N): HA 5.094 5.094 4.983 0.111 RESID 35 (N): CA 52.185 52.185 52.696 -0.511 RESID 35 (N): CB 40.108 40.108 40.849 -0.740 RESID 35 (N): H 9.029 9.029 8.818 0.211 RESID 36 (A): N 125.688 125.688 128.108 -2.420 RESID 36 (A): HA 5.063 5.063 5.234 -0.171 RESID 36 (A): CA 49.365 49.365 49.532 -0.168 RESID 36 (A): CB 19.873 19.873 21.016 -1.143 RESID 36 (A): H 8.208 8.208 8.166 0.042 RESID 37 (P): HA 4.415 4.415 4.558 -0.143 RESID 37 (P): CA 62.916 62.916 62.181 0.735 RESID 37 (P): CB 32.477 32.477 32.494 -0.017 RESID 38 (K): N 121.103 121.103 120.530 0.573 RESID 38 (K): HA 3.825 3.825 4.155 -0.330 RESID 38 (K): CA 58.927 58.927 57.646 1.281 RESID 38 (K): CB 32.014 32.014 31.869 0.145 RESID 38 (K): H 8.550 8.550 8.540 0.010 RESID 39 (D): N 113.829 113.829 119.145 -5.316 RESID 39 (D): HA 4.374 4.374 4.511 -0.137 RESID 39 (D): CA 54.078 54.078 55.030 -0.952 RESID 39 (D): CB 39.822 39.822 40.928 -1.106 RESID 39 (D): H 8.143 8.143 8.401 -0.258 RESID 40 (V): N 122.624 122.624 115.073 7.551 RESID 40 (V): HA 3.980 3.980 4.452 -0.472 RESID 40 (V): CA 62.040 62.040 59.709 2.331 RESID 40 (V): CB 31.928 31.928 34.990 -3.062 RESID 40 (V): H 8.020 8.020 7.478 0.542 RESID 41 (A): N 133.718 133.718 124.430 9.288 RESID 41 (A): HA 4.474 4.474 4.891 -0.417 RESID 41 (A): CA 52.263 52.263 51.166 1.097 RESID 41 (A): CB 19.155 19.155 20.097 -0.942 RESID 41 (A): H 8.897 8.897 8.291 0.606 RESID 42 (V): N 125.194 125.194 120.291 4.903 RESID 42 (V): HA 4.434 4.434 4.257 0.177 RESID 42 (V): CA 60.771 60.771 61.695 -0.924 RESID 42 (V): CB 33.599 33.599 33.186 0.413 RESID 42 (V): H 7.847 7.847 7.843 0.004 RESID 43 (H): N 118.938 118.938 123.983 -5.045 RESID 43 (H): HA 5.566 5.566 4.919 0.647 RESID 43 (H): CA 53.931 53.931 55.216 -1.285 RESID 43 (H): CB 37.649 37.649 31.736 5.913 RESID 43 (H): H 8.644 8.644 8.315 0.329 RESID 44 (R): N 122.301 122.301 122.047 0.254 RESID 44 (R): HA 3.970 3.970 4.321 -0.351 RESID 44 (R): CA 58.580 58.580 56.180 2.400 RESID 44 (R): H 8.828 8.828 8.636 0.192 RESID 45 (E): N 126.010 126.010 123.282 2.728 RESID 45 (E): HA 4.417 4.417 4.033 0.384 RESID 45 (E): CA 59.945 59.945 59.391 0.554 RESID 45 (E): CB 29.981 29.981 29.618 0.363 RESID 45 (E): H 7.895 7.895 8.988 -1.093 RESID 46 (E): N 118.177 118.177 119.023 -0.846 RESID 46 (E): HA 4.269 4.269 4.168 0.101 RESID 46 (E): CA 58.726 58.726 59.034 -0.308 RESID 46 (E): CB 27.085 27.085 29.106 -2.021 RESID 46 (E): H 10.765 10.765 8.670 2.095 RESID 47 (I): N 122.543 122.543 119.483 3.060 RESID 47 (I): HA 3.796 3.796 3.912 -0.116 RESID 47 (I): CA 61.102 61.102 62.147 -1.045 RESID 47 (I): CB 35.713 35.713 36.924 -1.211 RESID 47 (I): H 7.197 7.197 7.565 -0.368 RESID 48 (Y): N 122.234 122.234 121.543 0.691 RESID 48 (Y): HA 3.655 3.655 4.027 -0.372 RESID 48 (Y): CA 62.312 62.312 61.970 0.342 RESID 48 (Y): CB 39.249 39.249 38.159 1.090 RESID 48 (Y): H 8.134 8.134 8.287 -0.153 RESID 49 (Q): N 115.293 115.293 116.074 -0.781 RESID 49 (Q): HA 3.856 3.856 4.011 -0.155 RESID 49 (Q): CA 58.599 58.599 58.147 0.452 RESID 49 (Q): CB 28.265 28.265 28.617 -0.352 RESID 49 (Q): H 8.658 8.658 7.762 0.896 RESID 50 (R): N 120.188 120.188 116.195 3.993 RESID 50 (R): HA 3.983 3.983 4.188 -0.205 RESID 50 (R): CA 59.219 59.219 57.027 2.192 RESID 50 (R): CB 30.367 30.367 30.266 0.101 RESID 50 (R): H 7.135 7.135 7.631 -0.496 RESID 51 (I): N 120.791 120.791 118.152 2.639 RESID 51 (I): HA 3.628 3.628 3.956 -0.328 RESID 51 (I): CA 64.528 64.528 62.640 1.888 RESID 51 (I): CB 38.019 38.019 38.670 -0.652 RESID 51 (I): H 7.897 7.897 7.228 0.669 RESID 52 (Q): N 118.963 118.963 118.579 0.384 RESID 52 (Q): HA 3.808 3.808 4.107 -0.299 RESID 52 (Q): CA 57.546 57.546 55.734 1.812 RESID 52 (Q): CB 28.215 28.215 27.491 0.724 RESID 52 (Q): H 7.915 7.915 7.683 0.232 RESID 53 (A): N 120.242 120.242 121.232 -0.990 RESID 53 (A): HA 4.190 4.190 4.134 0.056 RESID 53 (A): CA 53.069 53.069 53.222 -0.153 RESID 53 (A): CB 18.757 18.757 18.953 -0.196 RESID 53 (A): H 7.558 7.558 8.008 -0.450 RESID 54 (G): N 105.982 105.982 104.044 1.938 RESID 54 (G): CA 45.670 45.670 44.980 0.690 RESID 54 (G): H 7.714 7.714 7.854 -0.140 RESID 55 (L): N 120.632 120.632 115.797 4.835 RESID 55 (L): HA 4.320 4.320 4.836 -0.516 RESID 55 (L): CA 55.352 55.352 55.419 -0.067 RESID 55 (L): CB 42.303 42.303 42.823 -0.520 RESID 55 (L): H 7.725 7.725 7.525 0.200 RESID 56 (T): N 113.330 113.330 115.435 -2.105 RESID 56 (T): HA 4.258 4.258 3.830 0.428 RESID 56 (T): CA 61.410 61.410 63.863 -2.453 RESID 56 (T): CB 70.101 70.101 67.441 2.660 RESID 56 (T): H 7.902 7.902 8.234 -0.332 RESID 57 (A): N 127.054 127.054 121.746 5.308 RESID 57 (A): HA 4.475 4.475 4.526 -0.051 RESID 57 (A): CA 50.560 50.560 50.340 0.220 RESID 57 (A): CB 18.502 18.502 19.734 -1.232 RESID 57 (A): H 8.050 8.050 7.820 0.230 RESID 58 (P): HA 4.269 4.269 4.444 -0.175 RESID 58 (P): CA 63.723 63.723 62.408 1.315 RESID 58 (P): CB 31.907 31.907 32.356 -0.449 N HA C CA CB H RESID 3 (I): 7.982 0.589 ----- -0.832 -1.203 1.987 RESID 4 (L): 0.387 0.212 ----- -1.316 1.960 0.570 RESID 5 (T): -0.443 0.870 ----- -0.953 0.602 1.186 RESID 6 (R): -0.418 0.132 ----- -0.050 6.441 0.804 RESID 7 (K): 4.816 0.479 ----- -0.736 -0.355 0.296 RESID 8 (V): -0.238 -0.691 ----- 2.604 0.529 -0.851 RESID 9 (G): 1.452 ----- ----- -0.342 ----- 0.007 RESID 10 (E): -0.968 0.145 ----- 1.179 0.893 0.445 RESID 11 (S): -0.319 0.653 ----- 0.803 0.919 0.313 RESID 12 (I): 4.320 -0.144 ----- 0.700 0.373 0.395 RESID 13 (N): 6.052 -0.173 ----- 1.006 -0.382 0.886 RESID 14 (I): 3.410 -0.043 ----- 0.073 -3.171 -0.069 RESID 15 (G): 2.599 ----- ----- -0.165 ----- 0.429 RESID 16 (D): -1.932 0.222 ----- 1.067 0.907 0.382 RESID 17 (D): -4.154 -0.101 ----- 0.162 -1.122 0.163 RESID 18 (I): -1.466 -0.019 ----- -0.227 -2.238 -0.532 RESID 19 (T): 1.572 0.138 ----- -0.728 -0.729 0.134 RESID 20 (I): 1.560 -0.031 ----- -0.427 -1.548 -0.246 RESID 21 (T): 3.540 -0.084 ----- -0.325 -0.285 0.565 RESID 22 (I): -0.833 -0.521 ----- 0.930 -4.413 -0.389 RESID 23 (L): 0.763 0.354 ----- -0.400 0.422 0.408 RESID 24 (G): -0.135 ----- ----- 1.123 ----- -0.056 RESID 25 (V): 4.346 -0.168 ----- 1.754 0.128 0.211 RESID 26 (S): 3.219 -0.005 ----- -3.820 -0.143 -0.208 RESID 27 (G): 3.824 ----- ----- 1.975 ----- 0.682 RESID 28 (Q): 1.760 0.010 ----- -1.318 0.517 0.077 RESID 29 (Q): -2.364 0.322 ----- -0.887 1.690 0.404 RESID 30 (V): 2.709 0.120 ----- -1.086 0.604 0.837 RESID 31 (R): 0.199 -0.065 ----- 0.191 0.254 -0.149 RESID 32 (I): 4.319 -0.338 ----- 0.450 -1.029 0.690 RESID 33 (G): 1.722 ----- ----- 0.898 ----- 0.197 RESID 34 (I): 5.184 0.054 ----- 0.578 -1.395 1.444 RESID 35 (N): 5.327 0.111 ----- -0.511 -0.740 0.211 RESID 36 (A): -2.420 -0.171 ----- -0.168 -1.143 0.042 RESID 37 (P): ----- -0.143 ----- 0.735 -0.017 ----- RESID 38 (K): 0.573 -0.330 ----- 1.281 0.145 0.010 RESID 39 (D): -5.316 -0.137 ----- -0.952 -1.106 -0.258 RESID 40 (V): 7.551 -0.472 ----- 2.331 -3.062 0.542 RESID 41 (A): 9.288 -0.417 ----- 1.097 -0.942 0.606 RESID 42 (V): 4.903 0.177 ----- -0.924 0.413 0.004 RESID 43 (H): -5.045 0.647 ----- -1.285 5.913 0.329 RESID 44 (R): 0.254 -0.351 ----- 2.400 ----- 0.192 RESID 45 (E): 2.728 0.384 ----- 0.554 0.363 -1.093 RESID 46 (E): -0.846 0.101 ----- -0.308 -2.021 2.095 RESID 47 (I): 3.060 -0.116 ----- -1.045 -1.211 -0.368 RESID 48 (Y): 0.691 -0.372 ----- 0.342 1.090 -0.153 RESID 49 (Q): -0.781 -0.155 ----- 0.452 -0.352 0.896 RESID 50 (R): 3.993 -0.205 ----- 2.192 0.101 -0.496 RESID 51 (I): 2.639 -0.328 ----- 1.888 -0.652 0.669 RESID 52 (Q): 0.384 -0.299 ----- 1.812 0.724 0.232 RESID 53 (A): -0.990 0.056 ----- -0.153 -0.196 -0.450 RESID 54 (G): 1.938 ----- ----- 0.690 ----- -0.140 RESID 55 (L): 4.835 -0.516 ----- -0.067 -0.520 0.200 RESID 56 (T): -2.105 0.428 ----- -2.453 2.660 -0.332 RESID 57 (A): 5.308 -0.051 ----- 0.220 -1.232 0.230 RESID 58 (P): ----- -0.175 ----- 1.315 -0.449 ----- DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 55 Average Difference: -1.578 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 63 Average Difference: -0.011 +/- 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: 1.227 ppm Count: 57 Average Difference: -0.211 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 50 Average Difference: 0.127 +/- 1.841 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 55 Average Difference: -0.245 +/- 0.599 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.463 -1.332 RESID 2 (L): HA 4.628 4.628 5.150 -0.522 RESID 2 (L): CA 54.587 54.587 53.898 0.689 RESID 2 (L): CB 42.584 42.584 44.998 -2.414 RESID 2 (L): H 8.398 8.398 8.911 -0.513 RESID 3 (I): N 130.553 130.553 120.806 9.747 RESID 3 (I): HA 5.008 5.008 4.427 0.581 RESID 3 (I): CA 60.327 60.327 60.777 -0.450 RESID 3 (I): CB 38.133 38.133 39.071 -0.938 RESID 3 (I): H 10.460 10.460 8.054 2.406 RESID 4 (L): N 125.358 125.358 124.901 0.457 RESID 4 (L): HA 4.963 4.963 4.755 0.208 RESID 4 (L): CA 52.865 52.865 54.046 -1.181 RESID 4 (L): CB 46.677 46.677 44.451 2.226 RESID 4 (L): H 8.905 8.905 8.192 0.713 RESID 5 (T): N 116.751 116.751 117.404 -0.653 RESID 5 (T): HA 5.488 5.488 4.638 0.850 RESID 5 (T): CA 60.717 60.717 61.883 -1.166 RESID 5 (T): CB 69.781 69.781 69.044 0.737 RESID 5 (T): H 9.479 9.479 8.229 1.250 RESID 6 (R): N 124.665 124.665 124.212 0.453 RESID 6 (R): HA 4.989 4.989 4.824 0.165 RESID 6 (R): CA 55.266 55.266 55.390 -0.124 RESID 6 (R): CB 38.593 38.593 32.200 6.393 RESID 6 (R): H 9.293 9.293 8.586 0.707 RESID 7 (K): N 123.257 123.257 119.352 3.905 RESID 7 (K): HA 5.102 5.102 4.535 0.567 RESID 7 (K): CA 54.238 54.238 54.898 -0.660 RESID 7 (K): CB 34.302 34.302 34.363 -0.061 RESID 7 (K): H 9.412 9.412 8.164 1.248 RESID 8 (V): N 118.052 118.052 118.750 -0.698 RESID 8 (V): HA 3.277 3.277 3.882 -0.605 RESID 8 (V): CA 65.940 65.940 63.449 2.491 RESID 8 (V): CB 31.648 31.648 31.088 0.560 RESID 8 (V): H 7.480 7.480 8.373 -0.893 RESID 9 (G): N 115.983 115.983 114.932 1.051 RESID 9 (G): CA 44.555 44.555 44.924 -0.369 RESID 9 (G): H 9.192 9.192 9.195 -0.003 RESID 10 (E): N 119.194 119.194 121.294 -2.100 RESID 10 (E): HA 4.886 4.886 4.731 0.155 RESID 10 (E): CA 55.870 55.870 54.899 0.971 RESID 10 (E): CB 33.038 33.038 31.390 1.648 RESID 10 (E): H 8.294 8.294 7.947 0.347 RESID 11 (S): N 112.576 112.576 112.450 0.126 RESID 11 (S): HA 5.875 5.875 5.187 0.688 RESID 11 (S): CA 58.033 58.033 57.262 0.771 RESID 11 (S): CB 67.006 67.006 66.266 0.740 RESID 11 (S): H 8.651 8.651 8.292 0.359 RESID 12 (I): N 124.514 124.514 119.826 4.688 RESID 12 (I): HA 4.383 4.383 4.479 -0.096 RESID 12 (I): CA 60.041 60.041 60.005 0.036 RESID 12 (I): CB 42.818 42.818 42.749 0.069 RESID 12 (I): H 9.266 9.266 8.761 0.505 RESID 13 (N): N 126.280 126.280 120.292 5.988 RESID 13 (N): HA 4.991 4.991 5.160 -0.169 RESID 13 (N): CA 53.546 53.546 52.557 0.989 RESID 13 (N): CB 41.558 41.558 41.667 -0.109 RESID 13 (N): H 9.360 9.360 8.467 0.893 RESID 14 (I): N 123.986 123.986 120.815 3.171 RESID 14 (I): HA 4.439 4.439 4.486 -0.047 RESID 14 (I): CA 60.646 60.646 60.576 0.070 RESID 14 (I): CB 38.509 38.509 41.730 -3.221 RESID 14 (I): H 8.425 8.425 8.338 0.087 RESID 15 (G): N 115.388 115.388 112.605 2.783 RESID 15 (G): CA 46.004 46.004 46.182 -0.178 RESID 15 (G): H 9.067 9.067 8.587 0.480 RESID 16 (D): N 120.794 120.794 120.874 -0.080 RESID 16 (D): HA 4.958 4.958 4.689 0.269 RESID 16 (D): CA 55.353 55.353 54.142 1.211 RESID 16 (D): CB 42.388 42.388 41.436 0.952 RESID 16 (D): H 8.760 8.760 8.355 0.405 RESID 17 (D): N 115.630 115.630 119.931 -4.301 RESID 17 (D): HA 4.748 4.748 4.863 -0.115 RESID 17 (D): CA 54.200 54.200 53.920 0.280 RESID 17 (D): CB 42.610 42.610 43.778 -1.168 RESID 17 (D): H 8.159 8.159 7.991 0.168 RESID 18 (I): N 118.662 118.662 120.183 -1.521 RESID 18 (I): HA 5.229 5.229 5.239 -0.010 RESID 18 (I): CA 60.093 60.093 60.251 -0.158 RESID 18 (I): CB 39.842 39.842 41.994 -2.152 RESID 18 (I): H 7.168 7.168 7.655 -0.487 RESID 19 (T): N 122.951 122.951 121.237 1.714 RESID 19 (T): HA 5.125 5.125 5.009 0.116 RESID 19 (T): CA 60.957 60.957 61.626 -0.669 RESID 19 (T): CB 71.814 71.814 72.497 -0.683 RESID 19 (T): H 8.929 8.929 8.914 0.016 RESID 20 (I): N 123.522 123.522 121.940 1.582 RESID 20 (I): HA 4.929 4.929 4.987 -0.058 RESID 20 (I): CA 58.829 58.829 59.221 -0.392 RESID 20 (I): CB 40.386 40.386 41.885 -1.499 RESID 20 (I): H 8.933 8.933 9.148 -0.215 RESID 21 (T): N 123.651 123.651 120.018 3.633 RESID 21 (T): HA 4.830 4.830 4.902 -0.072 RESID 21 (T): CA 61.581 61.581 61.818 -0.236 RESID 21 (T): CB 72.037 72.037 72.250 -0.213 RESID 21 (T): H 9.395 9.395 8.939 0.456 RESID 22 (I): N 125.699 125.699 126.562 -0.863 RESID 22 (I): HA 4.061 4.061 4.565 -0.504 RESID 22 (I): CA 59.160 59.160 58.395 0.765 RESID 22 (I): CB 33.845 33.845 38.377 -4.532 RESID 22 (I): H 8.108 8.108 8.387 -0.279 RESID 23 (L): N 129.578 129.578 128.987 0.591 RESID 23 (L): HA 4.594 4.594 4.288 0.306 RESID 23 (L): CA 56.030 56.030 56.260 -0.230 RESID 23 (L): CB 42.217 42.217 41.814 0.403 RESID 23 (L): H 8.756 8.756 8.476 0.280 RESID 24 (G): N 104.272 104.272 104.526 -0.254 RESID 24 (G): CA 45.970 45.970 44.839 1.131 RESID 24 (G): H 7.514 7.514 7.616 -0.102 RESID 25 (V): N 120.134 120.134 116.303 3.831 RESID 25 (V): HA 4.647 4.647 5.084 -0.437 RESID 25 (V): CA 61.531 61.531 58.383 3.148 RESID 25 (V): CB 35.904 35.904 35.914 -0.010 RESID 25 (V): H 8.395 8.395 8.234 0.161 RESID 26 (S): N 121.285 121.285 117.667 3.618 RESID 26 (S): HA 4.603 4.603 4.748 -0.145 RESID 26 (S): CA 54.493 54.493 58.025 -3.532 RESID 26 (S): CB 63.660 63.660 63.592 0.068 RESID 26 (S): H 8.572 8.572 8.647 -0.075 RESID 27 (G): N 118.284 118.284 117.137 1.147 RESID 27 (G): CA 47.497 47.497 46.564 0.933 RESID 27 (G): H 9.023 9.023 8.602 0.421 RESID 28 (Q): N 124.451 124.451 122.503 1.948 RESID 28 (Q): HA 4.279 4.279 4.516 -0.237 RESID 28 (Q): CA 55.059 55.059 55.466 -0.407 RESID 28 (Q): CB 29.318 29.318 30.192 -0.873 RESID 28 (Q): H 8.677 8.677 8.436 0.241 RESID 29 (Q): N 117.498 117.498 120.697 -3.199 RESID 29 (Q): HA 4.634 4.634 4.391 0.243 RESID 29 (Q): CA 55.294 55.294 56.570 -1.276 RESID 29 (Q): CB 31.664 31.664 29.867 1.797 RESID 29 (Q): H 8.008 8.008 7.768 0.240 RESID 30 (V): N 124.525 124.525 122.142 2.383 RESID 30 (V): HA 4.529 4.529 4.486 0.043 RESID 30 (V): CA 60.568 60.568 61.388 -0.820 RESID 30 (V): CB 34.606 34.606 33.307 1.299 RESID 30 (V): H 9.147 9.147 8.340 0.807 RESID 31 (R): N 128.593 128.593 128.559 0.034 RESID 31 (R): HA 4.637 4.637 4.518 0.119 RESID 31 (R): CA 55.501 55.501 55.843 -0.342 RESID 31 (R): CB 31.889 31.889 31.168 0.721 RESID 31 (R): H 8.690 8.690 8.572 0.118 RESID 32 (I): N 127.666 127.666 123.707 3.959 RESID 32 (I): HA 4.613 4.613 4.937 -0.324 RESID 32 (I): CA 59.838 59.838 59.347 0.491 RESID 32 (I): CB 41.183 41.183 42.004 -0.821 RESID 32 (I): H 9.114 9.114 8.352 0.762 RESID 33 (G): N 112.830 112.830 111.324 1.506 RESID 33 (G): CA 44.730 44.730 43.780 0.950 RESID 33 (G): H 9.177 9.177 8.958 0.219 RESID 34 (I): N 125.226 125.226 120.250 4.976 RESID 34 (I): HA 4.803 4.803 4.714 0.089 RESID 34 (I): CA 61.001 61.001 60.453 0.548 RESID 34 (I): CB 41.080 41.080 42.407 -1.327 RESID 34 (I): H 9.637 9.637 8.196 1.441 RESID 35 (N): N 129.590 129.590 124.554 5.036 RESID 35 (N): HA 5.094 5.094 4.985 0.109 RESID 35 (N): CA 52.185 52.185 52.627 -0.442 RESID 35 (N): CB 40.108 40.108 40.772 -0.664 RESID 35 (N): H 9.029 9.029 8.883 0.146 RESID 36 (A): N 125.688 125.688 128.054 -2.366 RESID 36 (A): HA 5.063 5.063 5.255 -0.192 RESID 36 (A): CA 49.365 49.365 49.338 0.027 RESID 36 (A): CB 19.873 19.873 21.101 -1.228 RESID 36 (A): H 8.208 8.208 8.150 0.058 RESID 37 (P): HA 4.415 4.415 4.531 -0.116 RESID 37 (P): CA 62.916 62.916 62.266 0.650 RESID 37 (P): CB 32.477 32.477 32.459 0.018 RESID 38 (K): N 121.103 121.103 119.672 1.431 RESID 38 (K): HA 3.825 3.825 4.085 -0.260 RESID 38 (K): CA 58.927 58.927 57.874 1.053 RESID 38 (K): CB 32.014 32.014 31.895 0.119 RESID 38 (K): H 8.550 8.550 8.653 -0.103 RESID 39 (D): N 113.829 113.829 118.457 -4.628 RESID 39 (D): HA 4.374 4.374 4.576 -0.202 RESID 39 (D): CA 54.078 54.078 55.503 -1.425 RESID 39 (D): CB 39.822 39.822 41.083 -1.261 RESID 39 (D): H 8.143 8.143 8.204 -0.061 RESID 40 (V): N 122.624 122.624 115.759 6.865 RESID 40 (V): HA 3.980 3.980 4.438 -0.458 RESID 40 (V): CA 62.040 62.040 59.658 2.382 RESID 40 (V): CB 31.928 31.928 34.646 -2.718 RESID 40 (V): H 8.020 8.020 7.532 0.488 RESID 41 (A): N 133.718 133.718 123.523 10.195 RESID 41 (A): HA 4.474 4.474 4.736 -0.262 RESID 41 (A): CA 52.263 52.263 51.051 1.212 RESID 41 (A): CB 19.155 19.155 19.788 -0.633 RESID 41 (A): H 8.897 8.897 8.264 0.633 RESID 42 (V): N 125.194 125.194 120.083 5.111 RESID 42 (V): HA 4.434 4.434 4.302 0.132 RESID 42 (V): CA 60.771 60.771 61.436 -0.665 RESID 42 (V): CB 33.599 33.599 33.117 0.482 RESID 42 (V): H 7.847 7.847 7.931 -0.084 RESID 43 (H): N 118.938 118.938 123.558 -4.620 RESID 43 (H): HA 5.566 5.566 4.866 0.700 RESID 43 (H): CA 53.931 53.931 55.293 -1.362 RESID 43 (H): CB 37.649 37.649 31.759 5.890 RESID 43 (H): H 8.644 8.644 8.412 0.232 RESID 44 (R): N 122.301 122.301 122.008 0.293 RESID 44 (R): HA 3.970 3.970 4.318 -0.348 RESID 44 (R): CA 58.580 58.580 56.204 2.376 RESID 44 (R): H 8.828 8.828 8.625 0.203 RESID 45 (E): N 126.010 126.010 122.915 3.095 RESID 45 (E): HA 4.417 4.417 4.027 0.390 RESID 45 (E): CA 59.945 59.945 59.367 0.578 RESID 45 (E): CB 29.981 29.981 29.597 0.384 RESID 45 (E): H 7.895 7.895 8.978 -1.083 RESID 46 (E): N 118.177 118.177 119.016 -0.839 RESID 46 (E): HA 4.269 4.269 4.164 0.105 RESID 46 (E): CA 58.726 58.726 59.060 -0.334 RESID 46 (E): CB 27.085 27.085 29.110 -2.025 RESID 46 (E): H 10.765 10.765 8.673 2.092 RESID 47 (I): N 122.543 122.543 119.420 3.123 RESID 47 (I): HA 3.796 3.796 3.906 -0.110 RESID 47 (I): CA 61.102 61.102 62.014 -0.912 RESID 47 (I): CB 35.713 35.713 36.887 -1.174 RESID 47 (I): H 7.197 7.197 7.522 -0.325 RESID 48 (Y): N 122.234 122.234 121.832 0.402 RESID 48 (Y): HA 3.655 3.655 4.038 -0.383 RESID 48 (Y): CA 62.312 62.312 61.920 0.392 RESID 48 (Y): CB 39.249 39.249 38.188 1.061 RESID 48 (Y): H 8.134 8.134 8.224 -0.090 RESID 49 (Q): N 115.293 115.293 116.359 -1.066 RESID 49 (Q): HA 3.856 3.856 4.072 -0.216 RESID 49 (Q): CA 58.599 58.599 58.167 0.432 RESID 49 (Q): CB 28.265 28.265 28.562 -0.297 RESID 49 (Q): H 8.658 8.658 7.724 0.934 RESID 50 (R): N 120.188 120.188 116.811 3.377 RESID 50 (R): HA 3.983 3.983 4.169 -0.186 RESID 50 (R): CA 59.219 59.219 57.402 1.817 RESID 50 (R): CB 30.367 30.367 30.247 0.120 RESID 50 (R): H 7.135 7.135 7.589 -0.454 RESID 51 (I): N 120.791 120.791 117.792 2.999 RESID 51 (I): HA 3.628 3.628 3.962 -0.334 RESID 51 (I): CA 64.528 64.528 62.723 1.805 RESID 51 (I): CB 38.019 38.019 38.735 -0.716 RESID 51 (I): H 7.897 7.897 7.197 0.700 RESID 52 (Q): N 118.963 118.963 118.409 0.554 RESID 52 (Q): HA 3.808 3.808 3.967 -0.159 RESID 52 (Q): CA 57.546 57.546 56.340 1.206 RESID 52 (Q): CB 28.215 28.215 27.377 0.838 RESID 52 (Q): H 7.915 7.915 7.720 0.195 RESID 53 (A): N 120.242 120.242 120.487 -0.245 RESID 53 (A): HA 4.190 4.190 4.188 0.002 RESID 53 (A): CA 53.069 53.069 52.815 0.254 RESID 53 (A): CB 18.757 18.757 18.839 -0.082 RESID 53 (A): H 7.558 7.558 7.699 -0.141 RESID 54 (G): N 105.982 105.982 104.481 1.501 RESID 54 (G): CA 45.670 45.670 44.937 0.733 RESID 54 (G): H 7.714 7.714 7.794 -0.080 RESID 55 (L): N 120.632 120.632 117.532 3.100 RESID 55 (L): HA 4.320 4.320 5.013 -0.693 RESID 55 (L): CA 55.352 55.352 53.784 1.568 RESID 55 (L): CB 42.303 42.303 42.959 -0.656 RESID 55 (L): H 7.725 7.725 8.001 -0.276 RESID 56 (T): N 113.330 113.330 108.038 5.292 RESID 56 (T): HA 4.258 4.258 4.446 -0.188 RESID 56 (T): CA 61.410 61.410 62.052 -0.642 RESID 56 (T): CB 70.101 70.101 69.770 0.330 RESID 56 (T): H 7.902 7.902 8.285 -0.383 RESID 57 (A): N 127.054 127.054 124.347 2.707 RESID 57 (A): HA 4.475 4.475 4.645 -0.170 RESID 57 (A): CA 50.560 50.560 50.850 -0.290 RESID 57 (A): CB 18.502 18.502 19.282 -0.780 RESID 57 (A): H 8.050 8.050 7.824 0.226 RESID 58 (P): HA 4.269 4.269 4.446 -0.177 RESID 58 (P): CA 63.723 63.723 62.396 1.327 RESID 58 (P): CB 31.907 31.907 32.441 -0.534 N HA C CA CB H RESID 3 (I): 9.747 0.581 ----- -0.450 -0.938 2.406 RESID 4 (L): 0.457 0.208 ----- -1.181 2.226 0.713 RESID 5 (T): -0.653 0.850 ----- -1.166 0.737 1.250 RESID 6 (R): 0.453 0.165 ----- -0.124 6.393 0.707 RESID 7 (K): 3.905 0.567 ----- -0.660 -0.061 1.248 RESID 8 (V): -0.698 -0.605 ----- 2.491 0.560 -0.893 RESID 9 (G): 1.051 ----- ----- -0.369 ----- -0.003 RESID 10 (E): -2.100 0.155 ----- 0.971 1.648 0.347 RESID 11 (S): 0.126 0.688 ----- 0.771 0.740 0.359 RESID 12 (I): 4.688 -0.096 ----- 0.036 0.069 0.505 RESID 13 (N): 5.988 -0.169 ----- 0.989 -0.109 0.893 RESID 14 (I): 3.171 -0.047 ----- 0.070 -3.221 0.087 RESID 15 (G): 2.783 ----- ----- -0.178 ----- 0.480 RESID 16 (D): -0.080 0.269 ----- 1.211 0.952 0.405 RESID 17 (D): -4.301 -0.115 ----- 0.280 -1.168 0.168 RESID 18 (I): -1.521 -0.010 ----- -0.158 -2.152 -0.487 RESID 19 (T): 1.714 0.116 ----- -0.669 -0.683 0.016 RESID 20 (I): 1.582 -0.058 ----- -0.392 -1.499 -0.215 RESID 21 (T): 3.633 -0.072 ----- -0.236 -0.213 0.456 RESID 22 (I): -0.863 -0.504 ----- 0.765 -4.532 -0.279 RESID 23 (L): 0.591 0.306 ----- -0.230 0.403 0.280 RESID 24 (G): -0.254 ----- ----- 1.131 ----- -0.102 RESID 25 (V): 3.831 -0.437 ----- 3.148 -0.010 0.161 RESID 26 (S): 3.618 -0.145 ----- -3.532 0.068 -0.075 RESID 27 (G): 1.147 ----- ----- 0.933 ----- 0.421 RESID 28 (Q): 1.948 -0.237 ----- -0.407 -0.873 0.241 RESID 29 (Q): -3.199 0.243 ----- -1.276 1.797 0.240 RESID 30 (V): 2.383 0.043 ----- -0.820 1.299 0.807 RESID 31 (R): 0.034 0.119 ----- -0.342 0.721 0.118 RESID 32 (I): 3.959 -0.324 ----- 0.491 -0.821 0.762 RESID 33 (G): 1.506 ----- ----- 0.950 ----- 0.219 RESID 34 (I): 4.976 0.089 ----- 0.548 -1.327 1.441 RESID 35 (N): 5.036 0.109 ----- -0.442 -0.664 0.146 RESID 36 (A): -2.366 -0.192 ----- 0.027 -1.228 0.058 RESID 37 (P): ----- -0.116 ----- 0.650 0.018 ----- RESID 38 (K): 1.431 -0.260 ----- 1.053 0.119 -0.103 RESID 39 (D): -4.628 -0.202 ----- -1.425 -1.261 -0.061 RESID 40 (V): 6.865 -0.458 ----- 2.382 -2.718 0.488 RESID 41 (A): 10.195 -0.262 ----- 1.212 -0.633 0.633 RESID 42 (V): 5.111 0.132 ----- -0.665 0.482 -0.084 RESID 43 (H): -4.620 0.700 ----- -1.362 5.890 0.232 RESID 44 (R): 0.293 -0.348 ----- 2.376 ----- 0.203 RESID 45 (E): 3.095 0.390 ----- 0.578 0.384 -1.083 RESID 46 (E): -0.839 0.105 ----- -0.334 -2.025 2.092 RESID 47 (I): 3.123 -0.110 ----- -0.912 -1.174 -0.325 RESID 48 (Y): 0.402 -0.383 ----- 0.392 1.061 -0.090 RESID 49 (Q): -1.066 -0.216 ----- 0.432 -0.297 0.934 RESID 50 (R): 3.377 -0.186 ----- 1.817 0.120 -0.454 RESID 51 (I): 2.999 -0.334 ----- 1.805 -0.716 0.700 RESID 52 (Q): 0.554 -0.159 ----- 1.206 0.838 0.195 RESID 53 (A): -0.245 0.002 ----- 0.254 -0.082 -0.141 RESID 54 (G): 1.501 ----- ----- 0.733 ----- -0.080 RESID 55 (L): 3.100 -0.693 ----- 1.568 -0.656 -0.276 RESID 56 (T): 5.292 -0.188 ----- -0.642 0.330 -0.383 RESID 57 (A): 2.707 -0.170 ----- -0.290 -0.780 0.226 RESID 58 (P): ----- -0.177 ----- 1.327 -0.534 ----- DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 55 Average Difference: -1.629 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 63 Average Difference: 0.006 +/- 0.357 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: 1.170 ppm Count: 57 Average Difference: -0.264 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 50 Average Difference: 0.119 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 55 Average Difference: -0.273 +/- 0.629 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.391 -1.260 RESID 2 (L): HA 4.628 4.628 5.159 -0.531 RESID 2 (L): CA 54.587 54.587 53.858 0.729 RESID 2 (L): CB 42.584 42.584 44.969 -2.385 RESID 2 (L): H 8.398 8.398 8.922 -0.524 RESID 3 (I): N 130.553 130.553 120.504 10.049 RESID 3 (I): HA 5.008 5.008 4.411 0.597 RESID 3 (I): CA 60.327 60.327 60.833 -0.506 RESID 3 (I): CB 38.133 38.133 39.191 -1.058 RESID 3 (I): H 10.460 10.460 8.039 2.421 RESID 4 (L): N 125.358 125.358 125.070 0.288 RESID 4 (L): HA 4.963 4.963 4.763 0.200 RESID 4 (L): CA 52.865 52.865 54.019 -1.154 RESID 4 (L): CB 46.677 46.677 44.320 2.357 RESID 4 (L): H 8.905 8.905 8.182 0.723 RESID 5 (T): N 116.751 116.751 117.297 -0.546 RESID 5 (T): HA 5.488 5.488 4.666 0.822 RESID 5 (T): CA 60.717 60.717 62.005 -1.288 RESID 5 (T): CB 69.781 69.781 69.043 0.738 RESID 5 (T): H 9.479 9.479 8.233 1.246 RESID 6 (R): N 124.665 124.665 124.786 -0.121 RESID 6 (R): HA 4.989 4.989 4.753 0.236 RESID 6 (R): CA 55.266 55.266 55.650 -0.384 RESID 6 (R): CB 38.593 38.593 32.064 6.529 RESID 6 (R): H 9.293 9.293 8.546 0.747 RESID 7 (K): N 123.257 123.257 119.810 3.447 RESID 7 (K): HA 5.102 5.102 4.515 0.587 RESID 7 (K): CA 54.238 54.238 55.038 -0.800 RESID 7 (K): CB 34.302 34.302 34.820 -0.518 RESID 7 (K): H 9.412 9.412 8.222 1.190 RESID 8 (V): N 118.052 118.052 118.606 -0.554 RESID 8 (V): HA 3.277 3.277 3.899 -0.622 RESID 8 (V): CA 65.940 65.940 63.340 2.600 RESID 8 (V): CB 31.648 31.648 31.230 0.418 RESID 8 (V): H 7.480 7.480 8.348 -0.868 RESID 9 (G): N 115.983 115.983 114.573 1.410 RESID 9 (G): CA 44.555 44.555 44.984 -0.429 RESID 9 (G): H 9.192 9.192 9.185 0.007 RESID 10 (E): N 119.194 119.194 120.869 -1.675 RESID 10 (E): HA 4.886 4.886 4.772 0.114 RESID 10 (E): CA 55.870 55.870 54.581 1.289 RESID 10 (E): CB 33.038 33.038 31.746 1.292 RESID 10 (E): H 8.294 8.294 7.814 0.480 RESID 11 (S): N 112.576 112.576 113.970 -1.394 RESID 11 (S): HA 5.875 5.875 5.187 0.688 RESID 11 (S): CA 58.033 58.033 57.099 0.934 RESID 11 (S): CB 67.006 67.006 66.099 0.907 RESID 11 (S): H 8.651 8.651 8.436 0.215 RESID 12 (I): N 124.514 124.514 120.311 4.203 RESID 12 (I): HA 4.383 4.383 4.544 -0.161 RESID 12 (I): CA 60.041 60.041 59.435 0.606 RESID 12 (I): CB 42.818 42.818 42.983 -0.165 RESID 12 (I): H 9.266 9.266 8.845 0.421 RESID 13 (N): N 126.280 126.280 119.591 6.689 RESID 13 (N): HA 4.991 4.991 5.177 -0.186 RESID 13 (N): CA 53.546 53.546 52.603 0.943 RESID 13 (N): CB 41.558 41.558 41.955 -0.397 RESID 13 (N): H 9.360 9.360 8.464 0.896 RESID 14 (I): N 123.986 123.986 120.849 3.137 RESID 14 (I): HA 4.439 4.439 4.485 -0.046 RESID 14 (I): CA 60.646 60.646 60.533 0.113 RESID 14 (I): CB 38.509 38.509 41.726 -3.217 RESID 14 (I): H 8.425 8.425 8.298 0.127 RESID 15 (G): N 115.388 115.388 112.394 2.994 RESID 15 (G): CA 46.004 46.004 46.228 -0.224 RESID 15 (G): H 9.067 9.067 8.589 0.478 RESID 16 (D): N 120.794 120.794 120.953 -0.159 RESID 16 (D): HA 4.958 4.958 4.697 0.261 RESID 16 (D): CA 55.353 55.353 54.145 1.208 RESID 16 (D): CB 42.388 42.388 41.431 0.957 RESID 16 (D): H 8.760 8.760 8.340 0.420 RESID 17 (D): N 115.630 115.630 119.890 -4.260 RESID 17 (D): HA 4.748 4.748 4.858 -0.110 RESID 17 (D): CA 54.200 54.200 53.956 0.244 RESID 17 (D): CB 42.610 42.610 43.834 -1.224 RESID 17 (D): H 8.159 8.159 7.960 0.199 RESID 18 (I): N 118.662 118.662 120.315 -1.653 RESID 18 (I): HA 5.229 5.229 5.292 -0.063 RESID 18 (I): CA 60.093 60.093 59.889 0.204 RESID 18 (I): CB 39.842 39.842 42.052 -2.210 RESID 18 (I): H 7.168 7.168 7.735 -0.567 RESID 19 (T): N 122.951 122.951 120.655 2.296 RESID 19 (T): HA 5.125 5.125 5.046 0.079 RESID 19 (T): CA 60.957 60.957 61.427 -0.470 RESID 19 (T): CB 71.814 71.814 72.557 -0.743 RESID 19 (T): H 8.929 8.929 8.793 0.136 RESID 20 (I): N 123.522 123.522 121.997 1.525 RESID 20 (I): HA 4.929 4.929 4.860 0.069 RESID 20 (I): CA 58.829 58.829 59.394 -0.565 RESID 20 (I): CB 40.386 40.386 41.890 -1.504 RESID 20 (I): H 8.933 8.933 9.076 -0.143 RESID 21 (T): N 123.651 123.651 120.085 3.566 RESID 21 (T): HA 4.830 4.830 4.986 -0.156 RESID 21 (T): CA 61.581 61.581 61.353 0.228 RESID 21 (T): CB 72.037 72.037 72.294 -0.257 RESID 21 (T): H 9.395 9.395 8.946 0.449 RESID 22 (I): N 125.699 125.699 126.472 -0.773 RESID 22 (I): HA 4.061 4.061 4.536 -0.475 RESID 22 (I): CA 59.160 59.160 58.371 0.789 RESID 22 (I): CB 33.845 33.845 38.313 -4.468 RESID 22 (I): H 8.108 8.108 8.436 -0.328 RESID 23 (L): N 129.578 129.578 128.838 0.740 RESID 23 (L): HA 4.594 4.594 4.288 0.306 RESID 23 (L): CA 56.030 56.030 56.194 -0.164 RESID 23 (L): CB 42.217 42.217 41.797 0.420 RESID 23 (L): H 8.756 8.756 8.361 0.395 RESID 24 (G): N 104.272 104.272 104.534 -0.262 RESID 24 (G): CA 45.970 45.970 44.801 1.169 RESID 24 (G): H 7.514 7.514 7.619 -0.104 RESID 25 (V): N 120.134 120.134 116.518 3.616 RESID 25 (V): HA 4.647 4.647 4.795 -0.148 RESID 25 (V): CA 61.531 61.531 58.539 2.992 RESID 25 (V): CB 35.904 35.904 35.565 0.339 RESID 25 (V): H 8.395 8.395 8.240 0.155 RESID 26 (S): N 121.285 121.285 118.129 3.156 RESID 26 (S): HA 4.603 4.603 4.641 -0.038 RESID 26 (S): CA 54.493 54.493 57.996 -3.503 RESID 26 (S): CB 63.660 63.660 63.639 0.021 RESID 26 (S): H 8.572 8.572 8.678 -0.106 RESID 27 (G): N 118.284 118.284 115.656 2.628 RESID 27 (G): CA 47.497 47.497 45.617 1.880 RESID 27 (G): H 9.023 9.023 8.389 0.634 RESID 28 (Q): N 124.451 124.451 122.023 2.428 RESID 28 (Q): HA 4.279 4.279 4.329 -0.050 RESID 28 (Q): CA 55.059 55.059 56.178 -1.119 RESID 28 (Q): CB 29.318 29.318 28.786 0.532 RESID 28 (Q): H 8.677 8.677 8.616 0.061 RESID 29 (Q): N 117.498 117.498 119.656 -2.158 RESID 29 (Q): HA 4.634 4.634 4.352 0.282 RESID 29 (Q): CA 55.294 55.294 56.708 -1.414 RESID 29 (Q): CB 31.664 31.664 30.083 1.581 RESID 29 (Q): H 8.008 8.008 7.658 0.350 RESID 30 (V): N 124.525 124.525 123.218 1.307 RESID 30 (V): HA 4.529 4.529 4.444 0.085 RESID 30 (V): CA 60.568 60.568 61.372 -0.804 RESID 30 (V): CB 34.606 34.606 33.747 0.859 RESID 30 (V): H 9.147 9.147 8.300 0.847 RESID 31 (R): N 128.593 128.593 128.549 0.044 RESID 31 (R): HA 4.637 4.637 4.590 0.047 RESID 31 (R): CA 55.501 55.501 55.508 -0.007 RESID 31 (R): CB 31.889 31.889 31.477 0.412 RESID 31 (R): H 8.690 8.690 8.806 -0.116 RESID 32 (I): N 127.666 127.666 123.119 4.547 RESID 32 (I): HA 4.613 4.613 4.834 -0.221 RESID 32 (I): CA 59.838 59.838 59.521 0.317 RESID 32 (I): CB 41.183 41.183 42.350 -1.167 RESID 32 (I): H 9.114 9.114 8.392 0.722 RESID 33 (G): N 112.830 112.830 111.114 1.716 RESID 33 (G): CA 44.730 44.730 43.924 0.806 RESID 33 (G): H 9.177 9.177 8.922 0.255 RESID 34 (I): N 125.226 125.226 120.174 5.052 RESID 34 (I): HA 4.803 4.803 4.759 0.044 RESID 34 (I): CA 61.001 61.001 60.389 0.612 RESID 34 (I): CB 41.080 41.080 42.529 -1.449 RESID 34 (I): H 9.637 9.637 8.202 1.435 RESID 35 (N): N 129.590 129.590 124.011 5.579 RESID 35 (N): HA 5.094 5.094 4.987 0.107 RESID 35 (N): CA 52.185 52.185 52.749 -0.564 RESID 35 (N): CB 40.108 40.108 40.968 -0.860 RESID 35 (N): H 9.029 9.029 8.757 0.272 RESID 36 (A): N 125.688 125.688 128.090 -2.402 RESID 36 (A): HA 5.063 5.063 5.251 -0.188 RESID 36 (A): CA 49.365 49.365 49.563 -0.198 RESID 36 (A): CB 19.873 19.873 21.012 -1.139 RESID 36 (A): H 8.208 8.208 8.180 0.028 RESID 37 (P): HA 4.415 4.415 4.574 -0.159 RESID 37 (P): CA 62.916 62.916 62.277 0.639 RESID 37 (P): CB 32.477 32.477 32.242 0.235 RESID 38 (K): N 121.103 121.103 120.527 0.576 RESID 38 (K): HA 3.825 3.825 4.135 -0.310 RESID 38 (K): CA 58.927 58.927 57.547 1.380 RESID 38 (K): CB 32.014 32.014 31.789 0.225 RESID 38 (K): H 8.550 8.550 8.467 0.083 RESID 39 (D): N 113.829 113.829 119.009 -5.180 RESID 39 (D): HA 4.374 4.374 4.496 -0.122 RESID 39 (D): CA 54.078 54.078 54.672 -0.594 RESID 39 (D): CB 39.822 39.822 41.108 -1.286 RESID 39 (D): H 8.143 8.143 8.289 -0.146 RESID 40 (V): N 122.624 122.624 113.253 9.371 RESID 40 (V): HA 3.980 3.980 4.523 -0.543 RESID 40 (V): CA 62.040 62.040 59.858 2.182 RESID 40 (V): CB 31.928 31.928 35.599 -3.671 RESID 40 (V): H 8.020 8.020 7.322 0.698 RESID 41 (A): N 133.718 133.718 124.575 9.143 RESID 41 (A): HA 4.474 4.474 4.902 -0.428 RESID 41 (A): CA 52.263 52.263 51.112 1.151 RESID 41 (A): CB 19.155 19.155 20.223 -1.068 RESID 41 (A): H 8.897 8.897 8.319 0.578 RESID 42 (V): N 125.194 125.194 120.543 4.651 RESID 42 (V): HA 4.434 4.434 4.327 0.107 RESID 42 (V): CA 60.771 60.771 61.498 -0.727 RESID 42 (V): CB 33.599 33.599 33.128 0.471 RESID 42 (V): H 7.847 7.847 7.923 -0.076 RESID 43 (H): N 118.938 118.938 124.497 -5.559 RESID 43 (H): HA 5.566 5.566 4.917 0.649 RESID 43 (H): CA 53.931 53.931 55.191 -1.260 RESID 43 (H): CB 37.649 37.649 31.807 5.842 RESID 43 (H): H 8.644 8.644 8.375 0.269 RESID 44 (R): N 122.301 122.301 121.174 1.127 RESID 44 (R): HA 3.970 3.970 4.379 -0.409 RESID 44 (R): CA 58.580 58.580 55.731 2.849 RESID 44 (R): H 8.828 8.828 8.705 0.123 RESID 45 (E): N 126.010 126.010 122.135 3.875 RESID 45 (E): HA 4.417 4.417 4.019 0.398 RESID 45 (E): CA 59.945 59.945 59.654 0.291 RESID 45 (E): CB 29.981 29.981 29.639 0.342 RESID 45 (E): H 7.895 7.895 8.877 -0.982 RESID 46 (E): N 118.177 118.177 117.868 0.309 RESID 46 (E): HA 4.269 4.269 4.141 0.128 RESID 46 (E): CA 58.726 58.726 59.110 -0.384 RESID 46 (E): CB 27.085 27.085 29.474 -2.389 RESID 46 (E): H 10.765 10.765 8.687 2.078 RESID 47 (I): N 122.543 122.543 117.967 4.576 RESID 47 (I): HA 3.796 3.796 3.988 -0.192 RESID 47 (I): CA 61.102 61.102 61.062 0.040 RESID 47 (I): CB 35.713 35.713 37.162 -1.449 RESID 47 (I): H 7.197 7.197 7.488 -0.291 RESID 48 (Y): N 122.234 122.234 122.345 -0.111 RESID 48 (Y): HA 3.655 3.655 3.958 -0.303 RESID 48 (Y): CA 62.312 62.312 61.867 0.445 RESID 48 (Y): CB 39.249 39.249 38.130 1.119 RESID 48 (Y): H 8.134 8.134 8.601 -0.467 RESID 49 (Q): N 115.293 115.293 115.794 -0.501 RESID 49 (Q): HA 3.856 3.856 4.037 -0.181 RESID 49 (Q): CA 58.599 58.599 58.131 0.468 RESID 49 (Q): CB 28.265 28.265 28.421 -0.156 RESID 49 (Q): H 8.658 8.658 8.026 0.632 RESID 50 (R): N 120.188 120.188 118.130 2.058 RESID 50 (R): HA 3.983 3.983 4.259 -0.276 RESID 50 (R): CA 59.219 59.219 57.757 1.462 RESID 50 (R): CB 30.367 30.367 30.382 -0.015 RESID 50 (R): H 7.135 7.135 7.889 -0.754 RESID 51 (I): N 120.791 120.791 120.206 0.585 RESID 51 (I): HA 3.628 3.628 3.752 -0.124 RESID 51 (I): CA 64.528 64.528 63.563 0.965 RESID 51 (I): CB 38.019 38.019 37.034 0.985 RESID 51 (I): H 7.897 7.897 7.201 0.696 RESID 52 (Q): N 118.963 118.963 117.216 1.747 RESID 52 (Q): HA 3.808 3.808 4.328 -0.520 RESID 52 (Q): CA 57.546 57.546 55.437 2.109 RESID 52 (Q): CB 28.215 28.215 28.893 -0.678 RESID 52 (Q): H 7.915 7.915 7.556 0.359 RESID 53 (A): N 120.242 120.242 119.945 0.297 RESID 53 (A): HA 4.190 4.190 4.614 -0.424 RESID 53 (A): CA 53.069 53.069 52.325 0.744 RESID 53 (A): CB 18.757 18.757 20.758 -2.001 RESID 53 (A): H 7.558 7.558 7.811 -0.253 RESID 54 (G): N 105.982 105.982 106.483 -0.501 RESID 54 (G): CA 45.670 45.670 45.528 0.142 RESID 54 (G): H 7.714 7.714 7.913 -0.199 RESID 55 (L): N 120.632 120.632 119.057 1.575 RESID 55 (L): HA 4.320 4.320 3.954 0.366 RESID 55 (L): CA 55.352 55.352 55.228 0.124 RESID 55 (L): CB 42.303 42.303 41.127 1.177 RESID 55 (L): H 7.725 7.725 7.968 -0.243 RESID 56 (T): N 113.330 113.330 113.346 -0.016 RESID 56 (T): HA 4.258 4.258 4.406 -0.148 RESID 56 (T): CA 61.410 61.410 62.200 -0.791 RESID 56 (T): CB 70.101 70.101 69.230 0.871 RESID 56 (T): H 7.902 7.902 8.070 -0.168 RESID 57 (A): N 127.054 127.054 123.738 3.316 RESID 57 (A): HA 4.475 4.475 4.620 -0.145 RESID 57 (A): CA 50.560 50.560 51.093 -0.533 RESID 57 (A): CB 18.502 18.502 18.857 -0.355 RESID 57 (A): H 8.050 8.050 7.739 0.311 RESID 58 (P): HA 4.269 4.269 4.398 -0.129 RESID 58 (P): CA 63.723 63.723 62.677 1.046 RESID 58 (P): CB 31.907 31.907 32.275 -0.368 N HA C CA CB H RESID 3 (I): 10.049 0.597 ----- -0.506 -1.058 2.421 RESID 4 (L): 0.288 0.200 ----- -1.154 2.357 0.723 RESID 5 (T): -0.546 0.822 ----- -1.288 0.738 1.246 RESID 6 (R): -0.121 0.236 ----- -0.384 6.529 0.747 RESID 7 (K): 3.447 0.587 ----- -0.800 -0.518 1.190 RESID 8 (V): -0.554 -0.622 ----- 2.600 0.418 -0.868 RESID 9 (G): 1.410 ----- ----- -0.429 ----- 0.007 RESID 10 (E): -1.675 0.114 ----- 1.289 1.292 0.480 RESID 11 (S): -1.394 0.688 ----- 0.934 0.907 0.215 RESID 12 (I): 4.203 -0.161 ----- 0.606 -0.165 0.421 RESID 13 (N): 6.689 -0.186 ----- 0.943 -0.397 0.896 RESID 14 (I): 3.137 -0.046 ----- 0.113 -3.217 0.127 RESID 15 (G): 2.994 ----- ----- -0.224 ----- 0.478 RESID 16 (D): -0.159 0.261 ----- 1.208 0.957 0.420 RESID 17 (D): -4.260 -0.110 ----- 0.244 -1.224 0.199 RESID 18 (I): -1.653 -0.063 ----- 0.204 -2.210 -0.567 RESID 19 (T): 2.296 0.079 ----- -0.470 -0.743 0.136 RESID 20 (I): 1.525 0.069 ----- -0.565 -1.504 -0.143 RESID 21 (T): 3.566 -0.156 ----- 0.228 -0.257 0.449 RESID 22 (I): -0.773 -0.475 ----- 0.789 -4.468 -0.328 RESID 23 (L): 0.740 0.306 ----- -0.164 0.420 0.395 RESID 24 (G): -0.262 ----- ----- 1.169 ----- -0.104 RESID 25 (V): 3.616 -0.148 ----- 2.992 0.339 0.155 RESID 26 (S): 3.156 -0.038 ----- -3.503 0.021 -0.106 RESID 27 (G): 2.628 ----- ----- 1.880 ----- 0.634 RESID 28 (Q): 2.428 -0.050 ----- -1.119 0.532 0.061 RESID 29 (Q): -2.158 0.282 ----- -1.414 1.581 0.350 RESID 30 (V): 1.307 0.085 ----- -0.804 0.859 0.847 RESID 31 (R): 0.044 0.047 ----- -0.007 0.412 -0.116 RESID 32 (I): 4.547 -0.221 ----- 0.317 -1.167 0.722 RESID 33 (G): 1.716 ----- ----- 0.806 ----- 0.255 RESID 34 (I): 5.052 0.044 ----- 0.612 -1.449 1.435 RESID 35 (N): 5.579 0.107 ----- -0.564 -0.860 0.272 RESID 36 (A): -2.402 -0.188 ----- -0.198 -1.139 0.028 RESID 37 (P): ----- -0.159 ----- 0.639 0.235 ----- RESID 38 (K): 0.576 -0.310 ----- 1.380 0.225 0.083 RESID 39 (D): -5.180 -0.122 ----- -0.594 -1.286 -0.146 RESID 40 (V): 9.371 -0.543 ----- 2.182 -3.671 0.698 RESID 41 (A): 9.143 -0.428 ----- 1.151 -1.068 0.578 RESID 42 (V): 4.651 0.107 ----- -0.727 0.471 -0.076 RESID 43 (H): -5.559 0.649 ----- -1.260 5.842 0.269 RESID 44 (R): 1.127 -0.409 ----- 2.849 ----- 0.123 RESID 45 (E): 3.875 0.398 ----- 0.291 0.342 -0.982 RESID 46 (E): 0.309 0.128 ----- -0.384 -2.389 2.078 RESID 47 (I): 4.576 -0.192 ----- 0.040 -1.449 -0.291 RESID 48 (Y): -0.111 -0.303 ----- 0.445 1.119 -0.467 RESID 49 (Q): -0.501 -0.181 ----- 0.468 -0.156 0.632 RESID 50 (R): 2.058 -0.276 ----- 1.462 -0.015 -0.754 RESID 51 (I): 0.585 -0.124 ----- 0.965 0.985 0.696 RESID 52 (Q): 1.747 -0.520 ----- 2.109 -0.678 0.359 RESID 53 (A): 0.297 -0.424 ----- 0.744 -2.001 -0.253 RESID 54 (G): -0.501 ----- ----- 0.142 ----- -0.199 RESID 55 (L): 1.575 0.366 ----- 0.124 1.177 -0.243 RESID 56 (T): -0.016 -0.148 ----- -0.791 0.871 -0.168 RESID 57 (A): 3.316 -0.145 ----- -0.533 -0.355 0.311 RESID 58 (P): ----- -0.129 ----- 1.046 -0.368 ----- DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 55 Average Difference: -1.537 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.001 +/- 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: 1.180 ppm Count: 57 Average Difference: -0.277 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 50 Average Difference: 0.151 +/- 1.891 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 55 Average Difference: -0.269 +/- 0.637 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.287 -1.156 RESID 2 (L): HA 4.628 4.628 5.134 -0.506 RESID 2 (L): CA 54.587 54.587 53.853 0.734 RESID 2 (L): CB 42.584 42.584 45.067 -2.483 RESID 2 (L): H 8.398 8.398 8.897 -0.499 RESID 3 (I): N 130.553 130.553 120.978 9.575 RESID 3 (I): HA 5.008 5.008 4.406 0.602 RESID 3 (I): CA 60.327 60.327 60.857 -0.530 RESID 3 (I): CB 38.133 38.133 38.869 -0.736 RESID 3 (I): H 10.460 10.460 8.116 2.344 RESID 4 (L): N 125.358 125.358 127.793 -2.435 RESID 4 (L): HA 4.963 4.963 4.816 0.147 RESID 4 (L): CA 52.865 52.865 54.017 -1.153 RESID 4 (L): CB 46.677 46.677 43.977 2.700 RESID 4 (L): H 8.905 8.905 8.281 0.624 RESID 5 (T): N 116.751 116.751 118.179 -1.428 RESID 5 (T): HA 5.488 5.488 4.632 0.856 RESID 5 (T): CA 60.717 60.717 61.965 -1.248 RESID 5 (T): CB 69.781 69.781 69.151 0.630 RESID 5 (T): H 9.479 9.479 8.356 1.123 RESID 6 (R): N 124.665 124.665 123.604 1.061 RESID 6 (R): HA 4.989 4.989 4.802 0.187 RESID 6 (R): CA 55.266 55.266 55.003 0.263 RESID 6 (R): CB 38.593 38.593 32.156 6.437 RESID 6 (R): H 9.293 9.293 8.444 0.849 RESID 7 (K): N 123.257 123.257 119.862 3.395 RESID 7 (K): HA 5.102 5.102 4.577 0.525 RESID 7 (K): CA 54.238 54.238 54.934 -0.696 RESID 7 (K): CB 34.302 34.302 34.096 0.206 RESID 7 (K): H 9.412 9.412 8.330 1.082 RESID 8 (V): N 118.052 118.052 116.988 1.064 RESID 8 (V): HA 3.277 3.277 3.637 -0.360 RESID 8 (V): CA 65.940 65.940 63.699 2.241 RESID 8 (V): CB 31.648 31.648 31.369 0.279 RESID 8 (V): H 7.480 7.480 8.219 -0.739 RESID 9 (G): N 115.983 115.983 114.423 1.560 RESID 9 (G): CA 44.555 44.555 44.996 -0.441 RESID 9 (G): H 9.192 9.192 8.759 0.433 RESID 10 (E): N 119.194 119.194 121.271 -2.077 RESID 10 (E): HA 4.886 4.886 4.691 0.195 RESID 10 (E): CA 55.870 55.870 55.053 0.817 RESID 10 (E): CB 33.038 33.038 31.293 1.745 RESID 10 (E): H 8.294 8.294 7.837 0.457 RESID 11 (S): N 112.576 112.576 113.688 -1.112 RESID 11 (S): HA 5.875 5.875 5.171 0.704 RESID 11 (S): CA 58.033 58.033 57.126 0.907 RESID 11 (S): CB 67.006 67.006 66.019 0.987 RESID 11 (S): H 8.651 8.651 8.424 0.227 RESID 12 (I): N 124.514 124.514 120.400 4.114 RESID 12 (I): HA 4.383 4.383 4.529 -0.146 RESID 12 (I): CA 60.041 60.041 59.959 0.082 RESID 12 (I): CB 42.818 42.818 43.091 -0.273 RESID 12 (I): H 9.266 9.266 8.635 0.631 RESID 13 (N): N 126.280 126.280 120.229 6.051 RESID 13 (N): HA 4.991 4.991 5.049 -0.058 RESID 13 (N): CA 53.546 53.546 52.547 0.999 RESID 13 (N): CB 41.558 41.558 41.628 -0.070 RESID 13 (N): H 9.360 9.360 8.453 0.907 RESID 14 (I): N 123.986 123.986 120.649 3.337 RESID 14 (I): HA 4.439 4.439 4.481 -0.042 RESID 14 (I): CA 60.646 60.646 60.602 0.044 RESID 14 (I): CB 38.509 38.509 41.705 -3.196 RESID 14 (I): H 8.425 8.425 8.423 0.002 RESID 15 (G): N 115.388 115.388 112.684 2.704 RESID 15 (G): CA 46.004 46.004 46.091 -0.087 RESID 15 (G): H 9.067 9.067 8.630 0.437 RESID 16 (D): N 120.794 120.794 122.655 -1.861 RESID 16 (D): HA 4.958 4.958 4.738 0.220 RESID 16 (D): CA 55.353 55.353 54.309 1.044 RESID 16 (D): CB 42.388 42.388 41.439 0.949 RESID 16 (D): H 8.760 8.760 8.383 0.377 RESID 17 (D): N 115.630 115.630 119.727 -4.097 RESID 17 (D): HA 4.748 4.748 4.843 -0.095 RESID 17 (D): CA 54.200 54.200 54.048 0.152 RESID 17 (D): CB 42.610 42.610 43.745 -1.135 RESID 17 (D): H 8.159 8.159 7.987 0.172 RESID 18 (I): N 118.662 118.662 120.289 -1.627 RESID 18 (I): HA 5.229 5.229 5.274 -0.045 RESID 18 (I): CA 60.093 60.093 60.255 -0.162 RESID 18 (I): CB 39.842 39.842 41.983 -2.140 RESID 18 (I): H 7.168 7.168 7.690 -0.522 RESID 19 (T): N 122.951 122.951 121.180 1.771 RESID 19 (T): HA 5.125 5.125 4.976 0.149 RESID 19 (T): CA 60.957 60.957 61.462 -0.505 RESID 19 (T): CB 71.814 71.814 72.239 -0.425 RESID 19 (T): H 8.929 8.929 8.735 0.194 RESID 20 (I): N 123.522 123.522 121.917 1.605 RESID 20 (I): HA 4.929 4.929 4.956 -0.027 RESID 20 (I): CA 58.829 58.829 59.054 -0.225 RESID 20 (I): CB 40.386 40.386 41.569 -1.183 RESID 20 (I): H 8.933 8.933 9.134 -0.201 RESID 21 (T): N 123.651 123.651 120.242 3.409 RESID 21 (T): HA 4.830 4.830 4.986 -0.156 RESID 21 (T): CA 61.581 61.581 61.468 0.114 RESID 21 (T): CB 72.037 72.037 72.590 -0.553 RESID 21 (T): H 9.395 9.395 9.021 0.374 RESID 22 (I): N 125.699 125.699 126.431 -0.732 RESID 22 (I): HA 4.061 4.061 4.507 -0.446 RESID 22 (I): CA 59.160 59.160 58.799 0.361 RESID 22 (I): CB 33.845 33.845 38.925 -5.080 RESID 22 (I): H 8.108 8.108 8.284 -0.176 RESID 23 (L): N 129.578 129.578 129.691 -0.113 RESID 23 (L): HA 4.594 4.594 4.437 0.157 RESID 23 (L): CA 56.030 56.030 55.732 0.298 RESID 23 (L): CB 42.217 42.217 41.963 0.254 RESID 23 (L): H 8.756 8.756 8.745 0.011 RESID 24 (G): N 104.272 104.272 104.545 -0.273 RESID 24 (G): CA 45.970 45.970 44.778 1.192 RESID 24 (G): H 7.514 7.514 7.663 -0.149 RESID 25 (V): N 120.134 120.134 115.646 4.488 RESID 25 (V): HA 4.647 4.647 4.922 -0.275 RESID 25 (V): CA 61.531 61.531 58.914 2.617 RESID 25 (V): CB 35.904 35.904 35.899 0.005 RESID 25 (V): H 8.395 8.395 8.347 0.049 RESID 26 (S): N 121.285 121.285 117.860 3.425 RESID 26 (S): HA 4.603 4.603 4.679 -0.076 RESID 26 (S): CA 54.493 54.493 57.708 -3.215 RESID 26 (S): CB 63.660 63.660 63.909 -0.249 RESID 26 (S): H 8.572 8.572 8.753 -0.181 RESID 27 (G): N 118.284 118.284 117.525 0.759 RESID 27 (G): CA 47.497 47.497 46.667 0.830 RESID 27 (G): H 9.023 9.023 8.712 0.311 RESID 28 (Q): N 124.451 124.451 123.097 1.354 RESID 28 (Q): HA 4.279 4.279 4.507 -0.228 RESID 28 (Q): CA 55.059 55.059 55.385 -0.326 RESID 28 (Q): CB 29.318 29.318 29.714 -0.396 RESID 28 (Q): H 8.677 8.677 8.542 0.135 RESID 29 (Q): N 117.498 117.498 120.777 -3.279 RESID 29 (Q): HA 4.634 4.634 4.383 0.251 RESID 29 (Q): CA 55.294 55.294 56.740 -1.446 RESID 29 (Q): CB 31.664 31.664 29.921 1.743 RESID 29 (Q): H 8.008 8.008 7.799 0.209 RESID 30 (V): N 124.525 124.525 122.503 2.022 RESID 30 (V): HA 4.529 4.529 4.450 0.079 RESID 30 (V): CA 60.568 60.568 61.237 -0.669 RESID 30 (V): CB 34.606 34.606 33.563 1.043 RESID 30 (V): H 9.147 9.147 8.357 0.790 RESID 31 (R): N 128.593 128.593 129.088 -0.495 RESID 31 (R): HA 4.637 4.637 4.516 0.121 RESID 31 (R): CA 55.501 55.501 55.776 -0.275 RESID 31 (R): CB 31.889 31.889 31.508 0.381 RESID 31 (R): H 8.690 8.690 8.703 -0.013 RESID 32 (I): N 127.666 127.666 123.139 4.527 RESID 32 (I): HA 4.613 4.613 4.854 -0.241 RESID 32 (I): CA 59.838 59.838 59.393 0.445 RESID 32 (I): CB 41.183 41.183 42.057 -0.874 RESID 32 (I): H 9.114 9.114 8.367 0.747 RESID 33 (G): N 112.830 112.830 111.170 1.660 RESID 33 (G): CA 44.730 44.730 43.832 0.898 RESID 33 (G): H 9.177 9.177 8.996 0.181 RESID 34 (I): N 125.226 125.226 120.271 4.955 RESID 34 (I): HA 4.803 4.803 4.786 0.017 RESID 34 (I): CA 61.001 61.001 60.332 0.669 RESID 34 (I): CB 41.080 41.080 42.609 -1.529 RESID 34 (I): H 9.637 9.637 8.188 1.449 RESID 35 (N): N 129.590 129.590 123.918 5.672 RESID 35 (N): HA 5.094 5.094 4.983 0.111 RESID 35 (N): CA 52.185 52.185 52.701 -0.516 RESID 35 (N): CB 40.108 40.108 40.809 -0.701 RESID 35 (N): H 9.029 9.029 8.720 0.309 RESID 36 (A): N 125.688 125.688 128.068 -2.380 RESID 36 (A): HA 5.063 5.063 5.231 -0.168 RESID 36 (A): CA 49.365 49.365 49.548 -0.183 RESID 36 (A): CB 19.873 19.873 21.025 -1.152 RESID 36 (A): H 8.208 8.208 8.164 0.044 RESID 37 (P): HA 4.415 4.415 4.574 -0.159 RESID 37 (P): CA 62.916 62.916 62.261 0.655 RESID 37 (P): CB 32.477 32.477 32.258 0.219 RESID 38 (K): N 121.103 121.103 120.585 0.518 RESID 38 (K): HA 3.825 3.825 4.158 -0.333 RESID 38 (K): CA 58.927 58.927 57.681 1.246 RESID 38 (K): CB 32.014 32.014 31.871 0.143 RESID 38 (K): H 8.550 8.550 8.547 0.003 RESID 39 (D): N 113.829 113.829 119.116 -5.287 RESID 39 (D): HA 4.374 4.374 4.503 -0.129 RESID 39 (D): CA 54.078 54.078 55.090 -1.012 RESID 39 (D): CB 39.822 39.822 40.995 -1.173 RESID 39 (D): H 8.143 8.143 8.405 -0.262 RESID 40 (V): N 122.624 122.624 114.956 7.668 RESID 40 (V): HA 3.980 3.980 4.453 -0.473 RESID 40 (V): CA 62.040 62.040 59.747 2.293 RESID 40 (V): CB 31.928 31.928 34.974 -3.046 RESID 40 (V): H 8.020 8.020 7.493 0.527 RESID 41 (A): N 133.718 133.718 124.152 9.566 RESID 41 (A): HA 4.474 4.474 4.948 -0.474 RESID 41 (A): CA 52.263 52.263 50.929 1.334 RESID 41 (A): CB 19.155 19.155 20.242 -1.087 RESID 41 (A): H 8.897 8.897 8.324 0.573 RESID 42 (V): N 125.194 125.194 119.891 5.303 RESID 42 (V): HA 4.434 4.434 4.322 0.112 RESID 42 (V): CA 60.771 60.771 61.393 -0.622 RESID 42 (V): CB 33.599 33.599 33.028 0.571 RESID 42 (V): H 7.847 7.847 7.931 -0.084 RESID 43 (H): N 118.938 118.938 124.217 -5.279 RESID 43 (H): HA 5.566 5.566 4.966 0.600 RESID 43 (H): CA 53.931 53.931 55.376 -1.445 RESID 43 (H): CB 37.649 37.649 31.774 5.875 RESID 43 (H): H 8.644 8.644 8.359 0.285 RESID 44 (R): N 122.301 122.301 121.015 1.286 RESID 44 (R): HA 3.970 3.970 4.460 -0.490 RESID 44 (R): CA 58.580 58.580 55.690 2.890 RESID 44 (R): H 8.828 8.828 8.590 0.238 RESID 45 (E): N 126.010 126.010 120.871 5.139 RESID 45 (E): HA 4.417 4.417 4.054 0.363 RESID 45 (E): CA 59.945 59.945 59.336 0.609 RESID 45 (E): CB 29.981 29.981 29.523 0.458 RESID 45 (E): H 7.895 7.895 8.964 -1.069 RESID 46 (E): N 118.177 118.177 119.095 -0.918 RESID 46 (E): HA 4.269 4.269 4.181 0.088 RESID 46 (E): CA 58.726 58.726 58.992 -0.266 RESID 46 (E): CB 27.085 27.085 29.062 -1.978 RESID 46 (E): H 10.765 10.765 8.600 2.165 RESID 47 (I): N 122.543 122.543 120.028 2.515 RESID 47 (I): HA 3.796 3.796 3.871 -0.075 RESID 47 (I): CA 61.102 61.102 62.843 -1.741 RESID 47 (I): CB 35.713 35.713 37.866 -2.153 RESID 47 (I): H 7.197 7.197 7.496 -0.299 RESID 48 (Y): N 122.234 122.234 121.392 0.842 RESID 48 (Y): HA 3.655 3.655 4.017 -0.362 RESID 48 (Y): CA 62.312 62.312 61.808 0.504 RESID 48 (Y): CB 39.249 39.249 38.289 0.959 RESID 48 (Y): H 8.134 8.134 8.368 -0.234 RESID 49 (Q): N 115.293 115.293 117.645 -2.352 RESID 49 (Q): HA 3.856 3.856 4.085 -0.229 RESID 49 (Q): CA 58.599 58.599 58.122 0.477 RESID 49 (Q): CB 28.265 28.265 28.422 -0.157 RESID 49 (Q): H 8.658 8.658 7.957 0.701 RESID 50 (R): N 120.188 120.188 117.261 2.927 RESID 50 (R): HA 3.983 3.983 4.178 -0.195 RESID 50 (R): CA 59.219 59.219 57.571 1.649 RESID 50 (R): CB 30.367 30.367 30.349 0.018 RESID 50 (R): H 7.135 7.135 7.581 -0.446 RESID 51 (I): N 120.791 120.791 117.992 2.799 RESID 51 (I): HA 3.628 3.628 3.845 -0.217 RESID 51 (I): CA 64.528 64.528 63.663 0.865 RESID 51 (I): CB 38.019 38.019 38.552 -0.533 RESID 51 (I): H 7.897 7.897 7.412 0.485 RESID 52 (Q): N 118.963 118.963 119.151 -0.188 RESID 52 (Q): HA 3.808 3.808 3.997 -0.189 RESID 52 (Q): CA 57.546 57.546 56.672 0.874 RESID 52 (Q): CB 28.215 28.215 26.733 1.482 RESID 52 (Q): H 7.915 7.915 7.345 0.570 RESID 53 (A): N 120.242 120.242 120.783 -0.541 RESID 53 (A): HA 4.190 4.190 4.130 0.060 RESID 53 (A): CA 53.069 53.069 52.790 0.279 RESID 53 (A): CB 18.757 18.757 18.413 0.344 RESID 53 (A): H 7.558 7.558 7.858 -0.300 RESID 54 (G): N 105.982 105.982 103.795 2.187 RESID 54 (G): CA 45.670 45.670 44.984 0.686 RESID 54 (G): H 7.714 7.714 7.733 -0.019 RESID 55 (L): N 120.632 120.632 115.694 4.938 RESID 55 (L): HA 4.320 4.320 4.808 -0.488 RESID 55 (L): CA 55.352 55.352 55.241 0.111 RESID 55 (L): CB 42.303 42.303 42.906 -0.603 RESID 55 (L): H 7.725 7.725 7.625 0.100 RESID 56 (T): N 113.330 113.330 113.715 -0.385 RESID 56 (T): HA 4.258 4.258 3.864 0.394 RESID 56 (T): CA 61.410 61.410 64.357 -2.947 RESID 56 (T): CB 70.101 70.101 67.674 2.427 RESID 56 (T): H 7.902 7.902 8.170 -0.268 RESID 57 (A): N 127.054 127.054 121.648 5.406 RESID 57 (A): HA 4.475 4.475 4.559 -0.084 RESID 57 (A): CA 50.560 50.560 50.570 -0.010 RESID 57 (A): CB 18.502 18.502 19.291 -0.789 RESID 57 (A): H 8.050 8.050 7.849 0.201 RESID 58 (P): HA 4.269 4.269 4.427 -0.158 RESID 58 (P): CA 63.723 63.723 62.475 1.248 RESID 58 (P): CB 31.907 31.907 32.321 -0.414 N HA C CA CB H RESID 3 (I): 9.575 0.602 ----- -0.530 -0.736 2.344 RESID 4 (L): -2.435 0.147 ----- -1.153 2.700 0.624 RESID 5 (T): -1.428 0.856 ----- -1.248 0.630 1.123 RESID 6 (R): 1.061 0.187 ----- 0.263 6.437 0.849 RESID 7 (K): 3.395 0.525 ----- -0.696 0.206 1.082 RESID 8 (V): 1.064 -0.360 ----- 2.241 0.279 -0.739 RESID 9 (G): 1.560 ----- ----- -0.441 ----- 0.433 RESID 10 (E): -2.077 0.195 ----- 0.817 1.745 0.457 RESID 11 (S): -1.112 0.704 ----- 0.907 0.987 0.227 RESID 12 (I): 4.114 -0.146 ----- 0.082 -0.273 0.631 RESID 13 (N): 6.051 -0.058 ----- 0.999 -0.070 0.907 RESID 14 (I): 3.337 -0.042 ----- 0.044 -3.196 0.002 RESID 15 (G): 2.704 ----- ----- -0.087 ----- 0.437 RESID 16 (D): -1.861 0.220 ----- 1.044 0.949 0.377 RESID 17 (D): -4.097 -0.095 ----- 0.152 -1.135 0.172 RESID 18 (I): -1.627 -0.045 ----- -0.162 -2.140 -0.522 RESID 19 (T): 1.771 0.149 ----- -0.505 -0.425 0.194 RESID 20 (I): 1.605 -0.027 ----- -0.225 -1.183 -0.201 RESID 21 (T): 3.409 -0.156 ----- 0.114 -0.553 0.374 RESID 22 (I): -0.732 -0.446 ----- 0.361 -5.080 -0.176 RESID 23 (L): -0.113 0.157 ----- 0.298 0.254 0.011 RESID 24 (G): -0.273 ----- ----- 1.192 ----- -0.149 RESID 25 (V): 4.488 -0.275 ----- 2.617 0.005 0.049 RESID 26 (S): 3.425 -0.076 ----- -3.215 -0.249 -0.181 RESID 27 (G): 0.759 ----- ----- 0.830 ----- 0.311 RESID 28 (Q): 1.354 -0.228 ----- -0.326 -0.396 0.135 RESID 29 (Q): -3.279 0.251 ----- -1.446 1.743 0.209 RESID 30 (V): 2.022 0.079 ----- -0.669 1.043 0.790 RESID 31 (R): -0.495 0.121 ----- -0.275 0.381 -0.013 RESID 32 (I): 4.527 -0.241 ----- 0.445 -0.874 0.747 RESID 33 (G): 1.660 ----- ----- 0.898 ----- 0.181 RESID 34 (I): 4.955 0.017 ----- 0.669 -1.529 1.449 RESID 35 (N): 5.672 0.111 ----- -0.516 -0.701 0.309 RESID 36 (A): -2.380 -0.168 ----- -0.183 -1.152 0.044 RESID 37 (P): ----- -0.159 ----- 0.655 0.219 ----- RESID 38 (K): 0.518 -0.333 ----- 1.246 0.143 0.003 RESID 39 (D): -5.287 -0.129 ----- -1.012 -1.173 -0.262 RESID 40 (V): 7.668 -0.473 ----- 2.293 -3.046 0.527 RESID 41 (A): 9.566 -0.474 ----- 1.334 -1.087 0.573 RESID 42 (V): 5.303 0.112 ----- -0.622 0.571 -0.084 RESID 43 (H): -5.279 0.600 ----- -1.445 5.875 0.285 RESID 44 (R): 1.286 -0.490 ----- 2.890 ----- 0.238 RESID 45 (E): 5.139 0.363 ----- 0.609 0.458 -1.069 RESID 46 (E): -0.918 0.088 ----- -0.266 -1.978 2.165 RESID 47 (I): 2.515 -0.075 ----- -1.741 -2.153 -0.299 RESID 48 (Y): 0.842 -0.362 ----- 0.504 0.959 -0.234 RESID 49 (Q): -2.352 -0.229 ----- 0.477 -0.157 0.701 RESID 50 (R): 2.927 -0.195 ----- 1.649 0.018 -0.446 RESID 51 (I): 2.799 -0.217 ----- 0.865 -0.533 0.485 RESID 52 (Q): -0.188 -0.189 ----- 0.874 1.482 0.570 RESID 53 (A): -0.541 0.060 ----- 0.279 0.344 -0.300 RESID 54 (G): 2.187 ----- ----- 0.686 ----- -0.019 RESID 55 (L): 4.938 -0.488 ----- 0.111 -0.603 0.100 RESID 56 (T): -0.385 0.394 ----- -2.947 2.427 -0.268 RESID 57 (A): 5.406 -0.084 ----- -0.010 -0.789 0.201 RESID 58 (P): ----- -0.158 ----- 1.248 -0.414 ----- DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 55 Average Difference: -1.483 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 63 Average Difference: -0.013 +/- 0.345 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: 1.164 ppm Count: 57 Average Difference: -0.188 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 50 Average Difference: 0.085 +/- 1.916 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 55 Average Difference: -0.270 +/- 0.612 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.592 -1.461 RESID 2 (L): HA 4.628 4.628 5.148 -0.520 RESID 2 (L): CA 54.587 54.587 53.892 0.695 RESID 2 (L): CB 42.584 42.584 44.945 -2.361 RESID 2 (L): H 8.398 8.398 8.921 -0.523 RESID 3 (I): N 130.553 130.553 122.359 8.194 RESID 3 (I): HA 5.008 5.008 4.417 0.591 RESID 3 (I): CA 60.327 60.327 61.142 -0.815 RESID 3 (I): CB 38.133 38.133 39.431 -1.298 RESID 3 (I): H 10.460 10.460 8.465 1.995 RESID 4 (L): N 125.358 125.358 124.184 1.174 RESID 4 (L): HA 4.963 4.963 4.745 0.218 RESID 4 (L): CA 52.865 52.865 54.156 -1.290 RESID 4 (L): CB 46.677 46.677 44.675 2.002 RESID 4 (L): H 8.905 8.905 8.326 0.579 RESID 5 (T): N 116.751 116.751 117.096 -0.345 RESID 5 (T): HA 5.488 5.488 4.635 0.853 RESID 5 (T): CA 60.717 60.717 61.669 -0.952 RESID 5 (T): CB 69.781 69.781 69.067 0.715 RESID 5 (T): H 9.479 9.479 8.261 1.218 RESID 6 (R): N 124.665 124.665 124.901 -0.236 RESID 6 (R): HA 4.989 4.989 4.443 0.546 RESID 6 (R): CA 55.266 55.266 55.782 -0.516 RESID 6 (R): CB 38.593 38.593 31.342 7.251 RESID 6 (R): H 9.293 9.293 8.395 0.898 RESID 7 (K): N 123.257 123.257 122.830 0.427 RESID 7 (K): HA 5.102 5.102 4.616 0.486 RESID 7 (K): CA 54.238 54.238 54.984 -0.746 RESID 7 (K): CB 34.302 34.302 35.030 -0.728 RESID 7 (K): H 9.412 9.412 8.382 1.030 RESID 8 (V): N 118.052 118.052 118.428 -0.376 RESID 8 (V): HA 3.277 3.277 3.873 -0.596 RESID 8 (V): CA 65.940 65.940 63.401 2.539 RESID 8 (V): CB 31.648 31.648 31.180 0.468 RESID 8 (V): H 7.480 7.480 8.382 -0.902 RESID 9 (G): N 115.983 115.983 114.571 1.412 RESID 9 (G): CA 44.555 44.555 44.899 -0.344 RESID 9 (G): H 9.192 9.192 9.331 -0.139 RESID 10 (E): N 119.194 119.194 120.533 -1.339 RESID 10 (E): HA 4.886 4.886 4.846 0.040 RESID 10 (E): CA 55.870 55.870 54.297 1.573 RESID 10 (E): CB 33.038 33.038 32.252 0.786 RESID 10 (E): H 8.294 8.294 7.826 0.468 RESID 11 (S): N 112.576 112.576 112.988 -0.412 RESID 11 (S): HA 5.875 5.875 5.263 0.613 RESID 11 (S): CA 58.033 58.033 57.230 0.804 RESID 11 (S): CB 67.006 67.006 66.191 0.815 RESID 11 (S): H 8.651 8.651 8.335 0.316 RESID 12 (I): N 124.514 124.514 120.396 4.118 RESID 12 (I): HA 4.383 4.383 4.541 -0.158 RESID 12 (I): CA 60.041 60.041 59.303 0.738 RESID 12 (I): CB 42.818 42.818 42.343 0.475 RESID 12 (I): H 9.266 9.266 8.878 0.388 RESID 13 (N): N 126.280 126.280 120.352 5.928 RESID 13 (N): HA 4.991 4.991 5.091 -0.100 RESID 13 (N): CA 53.546 53.546 52.507 1.039 RESID 13 (N): CB 41.558 41.558 41.824 -0.266 RESID 13 (N): H 9.360 9.360 8.474 0.886 RESID 14 (I): N 123.986 123.986 120.657 3.329 RESID 14 (I): HA 4.439 4.439 4.496 -0.057 RESID 14 (I): CA 60.646 60.646 60.605 0.041 RESID 14 (I): CB 38.509 38.509 41.717 -3.208 RESID 14 (I): H 8.425 8.425 8.387 0.038 RESID 15 (G): N 115.388 115.388 112.639 2.749 RESID 15 (G): CA 46.004 46.004 46.138 -0.134 RESID 15 (G): H 9.067 9.067 8.642 0.425 RESID 16 (D): N 120.794 120.794 122.764 -1.970 RESID 16 (D): HA 4.958 4.958 4.740 0.218 RESID 16 (D): CA 55.353 55.353 54.287 1.066 RESID 16 (D): CB 42.388 42.388 41.454 0.934 RESID 16 (D): H 8.760 8.760 8.378 0.382 RESID 17 (D): N 115.630 115.630 119.765 -4.135 RESID 17 (D): HA 4.748 4.748 4.841 -0.093 RESID 17 (D): CA 54.200 54.200 54.066 0.134 RESID 17 (D): CB 42.610 42.610 43.775 -1.165 RESID 17 (D): H 8.159 8.159 8.015 0.144 RESID 18 (I): N 118.662 118.662 120.158 -1.496 RESID 18 (I): HA 5.229 5.229 5.281 -0.052 RESID 18 (I): CA 60.093 60.093 60.258 -0.165 RESID 18 (I): CB 39.842 39.842 42.067 -2.225 RESID 18 (I): H 7.168 7.168 7.676 -0.508 RESID 19 (T): N 122.951 122.951 121.068 1.883 RESID 19 (T): HA 5.125 5.125 4.999 0.126 RESID 19 (T): CA 60.957 60.957 61.655 -0.698 RESID 19 (T): CB 71.814 71.814 72.490 -0.676 RESID 19 (T): H 8.929 8.929 8.796 0.133 RESID 20 (I): N 123.522 123.522 121.918 1.604 RESID 20 (I): HA 4.929 4.929 4.913 0.016 RESID 20 (I): CA 58.829 58.829 59.368 -0.539 RESID 20 (I): CB 40.386 40.386 41.987 -1.601 RESID 20 (I): H 8.933 8.933 9.090 -0.157 RESID 21 (T): N 123.651 123.651 120.069 3.582 RESID 21 (T): HA 4.830 4.830 4.933 -0.103 RESID 21 (T): CA 61.581 61.581 61.454 0.127 RESID 21 (T): CB 72.037 72.037 72.196 -0.159 RESID 21 (T): H 9.395 9.395 8.864 0.531 RESID 22 (I): N 125.699 125.699 126.881 -1.182 RESID 22 (I): HA 4.061 4.061 4.524 -0.463 RESID 22 (I): CA 59.160 59.160 58.321 0.839 RESID 22 (I): CB 33.845 33.845 38.142 -4.296 RESID 22 (I): H 8.108 8.108 8.498 -0.390 RESID 23 (L): N 129.578 129.578 128.844 0.734 RESID 23 (L): HA 4.594 4.594 4.304 0.290 RESID 23 (L): CA 56.030 56.030 56.173 -0.143 RESID 23 (L): CB 42.217 42.217 41.813 0.404 RESID 23 (L): H 8.756 8.756 8.388 0.368 RESID 24 (G): N 104.272 104.272 104.487 -0.215 RESID 24 (G): CA 45.970 45.970 44.836 1.134 RESID 24 (G): H 7.514 7.514 7.608 -0.094 RESID 25 (V): N 120.134 120.134 116.169 3.965 RESID 25 (V): HA 4.647 4.647 4.960 -0.313 RESID 25 (V): CA 61.531 61.531 58.651 2.880 RESID 25 (V): CB 35.904 35.904 35.874 0.030 RESID 25 (V): H 8.395 8.395 8.245 0.150 RESID 26 (S): N 121.285 121.285 117.432 3.853 RESID 26 (S): HA 4.603 4.603 4.631 -0.028 RESID 26 (S): CA 54.493 54.493 58.278 -3.785 RESID 26 (S): CB 63.660 63.660 63.776 -0.116 RESID 26 (S): H 8.572 8.572 8.766 -0.194 RESID 27 (G): N 118.284 118.284 118.041 0.243 RESID 27 (G): CA 47.497 47.497 46.230 1.267 RESID 27 (G): H 9.023 9.023 8.669 0.354 RESID 28 (Q): N 124.451 124.451 123.071 1.380 RESID 28 (Q): HA 4.279 4.279 4.494 -0.215 RESID 28 (Q): CA 55.059 55.059 55.525 -0.466 RESID 28 (Q): CB 29.318 29.318 29.661 -0.343 RESID 28 (Q): H 8.677 8.677 8.498 0.179 RESID 29 (Q): N 117.498 117.498 120.773 -3.275 RESID 29 (Q): HA 4.634 4.634 4.407 0.227 RESID 29 (Q): CA 55.294 55.294 56.097 -0.803 RESID 29 (Q): CB 31.664 31.664 29.740 1.924 RESID 29 (Q): H 8.008 8.008 7.688 0.320 RESID 30 (V): N 124.525 124.525 122.332 2.193 RESID 30 (V): HA 4.529 4.529 4.500 0.029 RESID 30 (V): CA 60.568 60.568 61.544 -0.976 RESID 30 (V): CB 34.606 34.606 33.998 0.608 RESID 30 (V): H 9.147 9.147 8.472 0.675 RESID 31 (R): N 128.593 128.593 128.721 -0.128 RESID 31 (R): HA 4.637 4.637 4.482 0.155 RESID 31 (R): CA 55.501 55.501 55.602 -0.101 RESID 31 (R): CB 31.889 31.889 31.220 0.669 RESID 31 (R): H 8.690 8.690 8.658 0.032 RESID 32 (I): N 127.666 127.666 123.064 4.602 RESID 32 (I): HA 4.613 4.613 4.931 -0.318 RESID 32 (I): CA 59.838 59.838 59.429 0.409 RESID 32 (I): CB 41.183 41.183 42.284 -1.101 RESID 32 (I): H 9.114 9.114 8.377 0.737 RESID 33 (G): N 112.830 112.830 111.155 1.675 RESID 33 (G): CA 44.730 44.730 43.807 0.923 RESID 33 (G): H 9.177 9.177 8.948 0.229 RESID 34 (I): N 125.226 125.226 119.999 5.227 RESID 34 (I): HA 4.803 4.803 4.756 0.047 RESID 34 (I): CA 61.001 61.001 60.420 0.581 RESID 34 (I): CB 41.080 41.080 42.465 -1.385 RESID 34 (I): H 9.637 9.637 8.191 1.446 RESID 35 (N): N 129.590 129.590 124.253 5.337 RESID 35 (N): HA 5.094 5.094 4.986 0.108 RESID 35 (N): CA 52.185 52.185 52.681 -0.496 RESID 35 (N): CB 40.108 40.108 40.791 -0.683 RESID 35 (N): H 9.029 9.029 8.773 0.256 RESID 36 (A): N 125.688 125.688 127.987 -2.299 RESID 36 (A): HA 5.063 5.063 5.267 -0.204 RESID 36 (A): CA 49.365 49.365 49.557 -0.192 RESID 36 (A): CB 19.873 19.873 21.027 -1.154 RESID 36 (A): H 8.208 8.208 8.159 0.049 RESID 37 (P): HA 4.415 4.415 4.558 -0.143 RESID 37 (P): CA 62.916 62.916 62.204 0.712 RESID 37 (P): CB 32.477 32.477 32.472 0.005 RESID 38 (K): N 121.103 121.103 120.542 0.561 RESID 38 (K): HA 3.825 3.825 4.125 -0.300 RESID 38 (K): CA 58.927 58.927 57.641 1.286 RESID 38 (K): CB 32.014 32.014 31.830 0.184 RESID 38 (K): H 8.550 8.550 8.466 0.084 RESID 39 (D): N 113.829 113.829 119.050 -5.221 RESID 39 (D): HA 4.374 4.374 4.494 -0.120 RESID 39 (D): CA 54.078 54.078 54.669 -0.591 RESID 39 (D): CB 39.822 39.822 41.089 -1.267 RESID 39 (D): H 8.143 8.143 8.281 -0.138 RESID 40 (V): N 122.624 122.624 113.286 9.338 RESID 40 (V): HA 3.980 3.980 4.529 -0.549 RESID 40 (V): CA 62.040 62.040 59.840 2.200 RESID 40 (V): CB 31.928 31.928 35.624 -3.696 RESID 40 (V): H 8.020 8.020 7.326 0.694 RESID 41 (A): N 133.718 133.718 123.802 9.916 RESID 41 (A): HA 4.474 4.474 4.932 -0.458 RESID 41 (A): CA 52.263 52.263 50.949 1.314 RESID 41 (A): CB 19.155 19.155 20.190 -1.035 RESID 41 (A): H 8.897 8.897 8.342 0.555 RESID 42 (V): N 125.194 125.194 119.857 5.337 RESID 42 (V): HA 4.434 4.434 4.322 0.113 RESID 42 (V): CA 60.771 60.771 61.364 -0.593 RESID 42 (V): CB 33.599 33.599 33.045 0.554 RESID 42 (V): H 7.847 7.847 7.890 -0.043 RESID 43 (H): N 118.938 118.938 123.655 -4.717 RESID 43 (H): HA 5.566 5.566 4.873 0.693 RESID 43 (H): CA 53.931 53.931 55.268 -1.337 RESID 43 (H): CB 37.649 37.649 31.933 5.716 RESID 43 (H): H 8.644 8.644 8.422 0.222 RESID 44 (R): N 122.301 122.301 121.818 0.483 RESID 44 (R): HA 3.970 3.970 4.325 -0.355 RESID 44 (R): CA 58.580 58.580 56.194 2.386 RESID 44 (R): H 8.828 8.828 8.643 0.185 RESID 45 (E): N 126.010 126.010 123.198 2.812 RESID 45 (E): HA 4.417 4.417 4.010 0.407 RESID 45 (E): CA 59.945 59.945 59.621 0.324 RESID 45 (E): CB 29.981 29.981 29.531 0.450 RESID 45 (E): H 7.895 7.895 8.986 -1.091 RESID 46 (E): N 118.177 118.177 119.056 -0.879 RESID 46 (E): HA 4.269 4.269 4.149 0.120 RESID 46 (E): CA 58.726 58.726 59.059 -0.333 RESID 46 (E): CB 27.085 27.085 28.977 -1.891 RESID 46 (E): H 10.765 10.765 8.711 2.054 RESID 47 (I): N 122.543 122.543 119.364 3.179 RESID 47 (I): HA 3.796 3.796 3.878 -0.082 RESID 47 (I): CA 61.102 61.102 62.143 -1.041 RESID 47 (I): CB 35.713 35.713 36.877 -1.164 RESID 47 (I): H 7.197 7.197 7.437 -0.240 RESID 48 (Y): N 122.234 122.234 121.558 0.676 RESID 48 (Y): HA 3.655 3.655 4.003 -0.348 RESID 48 (Y): CA 62.312 62.312 61.614 0.698 RESID 48 (Y): CB 39.249 39.249 38.248 1.001 RESID 48 (Y): H 8.134 8.134 8.647 -0.513 RESID 49 (Q): N 115.293 115.293 116.282 -0.989 RESID 49 (Q): HA 3.856 3.856 4.000 -0.144 RESID 49 (Q): CA 58.599 58.599 58.191 0.409 RESID 49 (Q): CB 28.265 28.265 28.433 -0.169 RESID 49 (Q): H 8.658 8.658 7.736 0.922 RESID 50 (R): N 120.188 120.188 118.640 1.548 RESID 50 (R): HA 3.983 3.983 4.170 -0.187 RESID 50 (R): CA 59.219 59.219 57.838 1.381 RESID 50 (R): CB 30.367 30.367 29.853 0.514 RESID 50 (R): H 7.135 7.135 7.958 -0.823 RESID 51 (I): N 120.791 120.791 119.790 1.001 RESID 51 (I): HA 3.628 3.628 3.818 -0.190 RESID 51 (I): CA 64.528 64.528 63.044 1.484 RESID 51 (I): CB 38.019 38.019 37.058 0.961 RESID 51 (I): H 7.897 7.897 7.450 0.447 RESID 52 (Q): N 118.963 118.963 117.250 1.713 RESID 52 (Q): HA 3.808 3.808 4.366 -0.558 RESID 52 (Q): CA 57.546 57.546 55.735 1.811 RESID 52 (Q): CB 28.215 28.215 29.587 -1.372 RESID 52 (Q): H 7.915 7.915 7.769 0.146 RESID 53 (A): N 120.242 120.242 120.004 0.238 RESID 53 (A): HA 4.190 4.190 4.555 -0.365 RESID 53 (A): CA 53.069 53.069 52.362 0.707 RESID 53 (A): CB 18.757 18.757 20.744 -1.987 RESID 53 (A): H 7.558 7.558 7.274 0.284 RESID 54 (G): N 105.982 105.982 107.868 -1.886 RESID 54 (G): CA 45.670 45.670 45.124 0.546 RESID 54 (G): H 7.714 7.714 7.979 -0.265 RESID 55 (L): N 120.632 120.632 121.700 -1.068 RESID 55 (L): HA 4.320 4.320 4.281 0.039 RESID 55 (L): CA 55.352 55.352 56.032 -0.680 RESID 55 (L): CB 42.303 42.303 42.222 0.081 RESID 55 (L): H 7.725 7.725 8.081 -0.356 RESID 56 (T): N 113.330 113.330 112.362 0.968 RESID 56 (T): HA 4.258 4.258 4.326 -0.068 RESID 56 (T): CA 61.410 61.410 62.045 -0.635 RESID 56 (T): CB 70.101 70.101 69.520 0.581 RESID 56 (T): H 7.902 7.902 8.447 -0.545 RESID 57 (A): N 127.054 127.054 124.559 2.495 RESID 57 (A): HA 4.475 4.475 4.622 -0.147 RESID 57 (A): CA 50.560 50.560 50.951 -0.391 RESID 57 (A): CB 18.502 18.502 19.108 -0.605 RESID 57 (A): H 8.050 8.050 7.648 0.402 RESID 58 (P): HA 4.269 4.269 4.211 0.058 RESID 58 (P): CA 63.723 63.723 64.714 -0.991 RESID 58 (P): CB 31.907 31.907 32.133 -0.227 N HA C CA CB H RESID 3 (I): 8.194 0.591 ----- -0.815 -1.298 1.995 RESID 4 (L): 1.174 0.218 ----- -1.290 2.002 0.579 RESID 5 (T): -0.345 0.853 ----- -0.952 0.715 1.218 RESID 6 (R): -0.236 0.546 ----- -0.516 7.251 0.898 RESID 7 (K): 0.427 0.486 ----- -0.746 -0.728 1.030 RESID 8 (V): -0.376 -0.596 ----- 2.539 0.468 -0.902 RESID 9 (G): 1.412 ----- ----- -0.344 ----- -0.139 RESID 10 (E): -1.339 0.040 ----- 1.573 0.786 0.468 RESID 11 (S): -0.412 0.613 ----- 0.804 0.815 0.316 RESID 12 (I): 4.118 -0.158 ----- 0.738 0.475 0.388 RESID 13 (N): 5.928 -0.100 ----- 1.039 -0.266 0.886 RESID 14 (I): 3.329 -0.057 ----- 0.041 -3.208 0.038 RESID 15 (G): 2.749 ----- ----- -0.134 ----- 0.425 RESID 16 (D): -1.970 0.218 ----- 1.066 0.934 0.382 RESID 17 (D): -4.135 -0.093 ----- 0.134 -1.165 0.144 RESID 18 (I): -1.496 -0.052 ----- -0.165 -2.225 -0.508 RESID 19 (T): 1.883 0.126 ----- -0.698 -0.676 0.133 RESID 20 (I): 1.604 0.016 ----- -0.539 -1.601 -0.157 RESID 21 (T): 3.582 -0.103 ----- 0.127 -0.159 0.531 RESID 22 (I): -1.182 -0.463 ----- 0.839 -4.296 -0.390 RESID 23 (L): 0.734 0.290 ----- -0.143 0.404 0.368 RESID 24 (G): -0.215 ----- ----- 1.134 ----- -0.094 RESID 25 (V): 3.965 -0.313 ----- 2.880 0.030 0.150 RESID 26 (S): 3.853 -0.028 ----- -3.785 -0.116 -0.194 RESID 27 (G): 0.243 ----- ----- 1.267 ----- 0.354 RESID 28 (Q): 1.380 -0.215 ----- -0.466 -0.343 0.179 RESID 29 (Q): -3.275 0.227 ----- -0.803 1.924 0.320 RESID 30 (V): 2.193 0.029 ----- -0.976 0.608 0.675 RESID 31 (R): -0.128 0.155 ----- -0.101 0.669 0.032 RESID 32 (I): 4.602 -0.318 ----- 0.409 -1.101 0.737 RESID 33 (G): 1.675 ----- ----- 0.923 ----- 0.229 RESID 34 (I): 5.227 0.047 ----- 0.581 -1.385 1.446 RESID 35 (N): 5.337 0.108 ----- -0.496 -0.683 0.256 RESID 36 (A): -2.299 -0.204 ----- -0.192 -1.154 0.049 RESID 37 (P): ----- -0.143 ----- 0.712 0.005 ----- RESID 38 (K): 0.561 -0.300 ----- 1.286 0.184 0.084 RESID 39 (D): -5.221 -0.120 ----- -0.591 -1.267 -0.138 RESID 40 (V): 9.338 -0.549 ----- 2.200 -3.696 0.694 RESID 41 (A): 9.916 -0.458 ----- 1.314 -1.035 0.555 RESID 42 (V): 5.337 0.113 ----- -0.593 0.554 -0.043 RESID 43 (H): -4.717 0.693 ----- -1.337 5.716 0.222 RESID 44 (R): 0.483 -0.355 ----- 2.386 ----- 0.185 RESID 45 (E): 2.812 0.407 ----- 0.324 0.450 -1.091 RESID 46 (E): -0.879 0.120 ----- -0.333 -1.891 2.054 RESID 47 (I): 3.179 -0.082 ----- -1.041 -1.164 -0.240 RESID 48 (Y): 0.676 -0.348 ----- 0.698 1.001 -0.513 RESID 49 (Q): -0.989 -0.144 ----- 0.409 -0.169 0.922 RESID 50 (R): 1.548 -0.187 ----- 1.381 0.514 -0.823 RESID 51 (I): 1.001 -0.190 ----- 1.484 0.961 0.447 RESID 52 (Q): 1.713 -0.558 ----- 1.811 -1.372 0.146 RESID 53 (A): 0.238 -0.365 ----- 0.707 -1.987 0.284 RESID 54 (G): -1.886 ----- ----- 0.546 ----- -0.265 RESID 55 (L): -1.068 0.039 ----- -0.680 0.081 -0.356 RESID 56 (T): 0.968 -0.068 ----- -0.635 0.581 -0.545 RESID 57 (A): 2.495 -0.147 ----- -0.391 -0.605 0.402 RESID 58 (P): ----- 0.058 ----- -0.991 -0.227 ----- DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 55 Average Difference: -1.277 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 63 Average Difference: -0.000 +/- 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: 1.159 ppm Count: 57 Average Difference: -0.216 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.891 ppm Count: 50 Average Difference: 0.181 +/- 1.901 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 55 Average Difference: -0.242 +/- 0.619 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.700 -1.569 RESID 2 (L): HA 4.628 4.628 5.139 -0.511 RESID 2 (L): CA 54.587 54.587 53.901 0.687 RESID 2 (L): CB 42.584 42.584 44.961 -2.377 RESID 2 (L): H 8.398 8.398 8.908 -0.510 RESID 3 (I): N 130.553 130.553 122.366 8.187 RESID 3 (I): HA 5.008 5.008 4.425 0.583 RESID 3 (I): CA 60.327 60.327 61.154 -0.827 RESID 3 (I): CB 38.133 38.133 39.342 -1.209 RESID 3 (I): H 10.460 10.460 8.465 1.995 RESID 4 (L): N 125.358 125.358 124.362 0.996 RESID 4 (L): HA 4.963 4.963 4.738 0.225 RESID 4 (L): CA 52.865 52.865 54.145 -1.280 RESID 4 (L): CB 46.677 46.677 44.725 1.952 RESID 4 (L): H 8.905 8.905 8.336 0.569 RESID 5 (T): N 116.751 116.751 117.370 -0.619 RESID 5 (T): HA 5.488 5.488 4.599 0.889 RESID 5 (T): CA 60.717 60.717 61.779 -1.062 RESID 5 (T): CB 69.781 69.781 69.043 0.738 RESID 5 (T): H 9.479 9.479 8.265 1.214 RESID 6 (R): N 124.665 124.665 127.615 -2.950 RESID 6 (R): HA 4.989 4.989 4.559 0.430 RESID 6 (R): CA 55.266 55.266 55.519 -0.253 RESID 6 (R): CB 38.593 38.593 32.529 6.064 RESID 6 (R): H 9.293 9.293 8.465 0.828 RESID 7 (K): N 123.257 123.257 123.035 0.222 RESID 7 (K): HA 5.102 5.102 4.658 0.444 RESID 7 (K): CA 54.238 54.238 54.831 -0.593 RESID 7 (K): CB 34.302 34.302 34.520 -0.218 RESID 7 (K): H 9.412 9.412 9.218 0.194 RESID 8 (V): N 118.052 118.052 118.369 -0.317 RESID 8 (V): HA 3.277 3.277 4.032 -0.755 RESID 8 (V): CA 65.940 65.940 63.416 2.524 RESID 8 (V): CB 31.648 31.648 30.654 0.994 RESID 8 (V): H 7.480 7.480 8.296 -0.816 RESID 9 (G): N 115.983 115.983 115.896 0.087 RESID 9 (G): CA 44.555 44.555 44.934 -0.379 RESID 9 (G): H 9.192 9.192 9.168 0.024 RESID 10 (E): N 119.194 119.194 120.003 -0.809 RESID 10 (E): HA 4.886 4.886 4.753 0.133 RESID 10 (E): CA 55.870 55.870 54.525 1.345 RESID 10 (E): CB 33.038 33.038 32.276 0.761 RESID 10 (E): H 8.294 8.294 7.825 0.469 RESID 11 (S): N 112.576 112.576 112.871 -0.295 RESID 11 (S): HA 5.875 5.875 5.258 0.617 RESID 11 (S): CA 58.033 58.033 57.148 0.885 RESID 11 (S): CB 67.006 67.006 66.120 0.886 RESID 11 (S): H 8.651 8.651 8.320 0.331 RESID 12 (I): N 124.514 124.514 120.353 4.161 RESID 12 (I): HA 4.383 4.383 4.552 -0.169 RESID 12 (I): CA 60.041 60.041 59.229 0.812 RESID 12 (I): CB 42.818 42.818 42.354 0.464 RESID 12 (I): H 9.266 9.266 8.901 0.365 RESID 13 (N): N 126.280 126.280 119.982 6.298 RESID 13 (N): HA 4.991 4.991 5.034 -0.043 RESID 13 (N): CA 53.546 53.546 52.593 0.953 RESID 13 (N): CB 41.558 41.558 41.908 -0.350 RESID 13 (N): H 9.360 9.360 8.475 0.885 RESID 14 (I): N 123.986 123.986 120.531 3.455 RESID 14 (I): HA 4.439 4.439 4.485 -0.046 RESID 14 (I): CA 60.646 60.646 60.581 0.065 RESID 14 (I): CB 38.509 38.509 41.712 -3.203 RESID 14 (I): H 8.425 8.425 8.398 0.027 RESID 15 (G): N 115.388 115.388 112.707 2.681 RESID 15 (G): CA 46.004 46.004 46.254 -0.250 RESID 15 (G): H 9.067 9.067 8.592 0.475 RESID 16 (D): N 120.794 120.794 120.924 -0.130 RESID 16 (D): HA 4.958 4.958 4.690 0.268 RESID 16 (D): CA 55.353 55.353 54.133 1.220 RESID 16 (D): CB 42.388 42.388 41.426 0.962 RESID 16 (D): H 8.760 8.760 8.345 0.415 RESID 17 (D): N 115.630 115.630 119.886 -4.256 RESID 17 (D): HA 4.748 4.748 4.864 -0.116 RESID 17 (D): CA 54.200 54.200 53.932 0.268 RESID 17 (D): CB 42.610 42.610 43.830 -1.220 RESID 17 (D): H 8.159 8.159 7.964 0.195 RESID 18 (I): N 118.662 118.662 120.106 -1.444 RESID 18 (I): HA 5.229 5.229 5.239 -0.010 RESID 18 (I): CA 60.093 60.093 60.285 -0.192 RESID 18 (I): CB 39.842 39.842 42.024 -2.182 RESID 18 (I): H 7.168 7.168 7.659 -0.491 RESID 19 (T): N 122.951 122.951 121.183 1.768 RESID 19 (T): HA 5.125 5.125 4.980 0.145 RESID 19 (T): CA 60.957 60.957 61.708 -0.751 RESID 19 (T): CB 71.814 71.814 72.565 -0.751 RESID 19 (T): H 8.929 8.929 8.845 0.084 RESID 20 (I): N 123.522 123.522 122.021 1.501 RESID 20 (I): HA 4.929 4.929 4.905 0.024 RESID 20 (I): CA 58.829 58.829 59.173 -0.344 RESID 20 (I): CB 40.386 40.386 42.056 -1.670 RESID 20 (I): H 8.933 8.933 9.098 -0.165 RESID 21 (T): N 123.651 123.651 119.505 4.146 RESID 21 (T): HA 4.830 4.830 5.033 -0.203 RESID 21 (T): CA 61.581 61.581 61.259 0.322 RESID 21 (T): CB 72.037 72.037 72.466 -0.429 RESID 21 (T): H 9.395 9.395 8.979 0.416 RESID 22 (I): N 125.699 125.699 126.134 -0.435 RESID 22 (I): HA 4.061 4.061 4.593 -0.532 RESID 22 (I): CA 59.160 59.160 58.473 0.687 RESID 22 (I): CB 33.845 33.845 38.184 -4.339 RESID 22 (I): H 8.108 8.108 8.330 -0.222 RESID 23 (L): N 129.578 129.578 128.051 1.527 RESID 23 (L): HA 4.594 4.594 4.287 0.307 RESID 23 (L): CA 56.030 56.030 56.390 -0.360 RESID 23 (L): CB 42.217 42.217 41.670 0.547 RESID 23 (L): H 8.756 8.756 8.375 0.381 RESID 24 (G): N 104.272 104.272 104.442 -0.170 RESID 24 (G): CA 45.970 45.970 44.964 1.006 RESID 24 (G): H 7.514 7.514 7.571 -0.057 RESID 25 (V): N 120.134 120.134 115.856 4.278 RESID 25 (V): HA 4.647 4.647 5.023 -0.376 RESID 25 (V): CA 61.531 61.531 58.707 2.824 RESID 25 (V): CB 35.904 35.904 36.217 -0.313 RESID 25 (V): H 8.395 8.395 8.282 0.113 RESID 26 (S): N 121.285 121.285 118.350 2.935 RESID 26 (S): HA 4.603 4.603 4.710 -0.107 RESID 26 (S): CA 54.493 54.493 57.880 -3.387 RESID 26 (S): CB 63.660 63.660 63.616 0.044 RESID 26 (S): H 8.572 8.572 8.759 -0.187 RESID 27 (G): N 118.284 118.284 117.383 0.901 RESID 27 (G): CA 47.497 47.497 46.465 1.032 RESID 27 (G): H 9.023 9.023 8.679 0.344 RESID 28 (Q): N 124.451 124.451 123.275 1.176 RESID 28 (Q): HA 4.279 4.279 4.497 -0.218 RESID 28 (Q): CA 55.059 55.059 55.552 -0.493 RESID 28 (Q): CB 29.318 29.318 29.599 -0.281 RESID 28 (Q): H 8.677 8.677 8.494 0.183 RESID 29 (Q): N 117.498 117.498 120.730 -3.232 RESID 29 (Q): HA 4.634 4.634 4.406 0.228 RESID 29 (Q): CA 55.294 55.294 56.263 -0.969 RESID 29 (Q): CB 31.664 31.664 29.987 1.677 RESID 29 (Q): H 8.008 8.008 7.811 0.197 RESID 30 (V): N 124.525 124.525 122.789 1.736 RESID 30 (V): HA 4.529 4.529 4.522 0.007 RESID 30 (V): CA 60.568 60.568 61.214 -0.646 RESID 30 (V): CB 34.606 34.606 33.729 0.877 RESID 30 (V): H 9.147 9.147 8.425 0.722 RESID 31 (R): N 128.593 128.593 128.328 0.265 RESID 31 (R): HA 4.637 4.637 4.599 0.038 RESID 31 (R): CA 55.501 55.501 54.583 0.918 RESID 31 (R): CB 31.889 31.889 30.491 1.398 RESID 31 (R): H 8.690 8.690 8.739 -0.049 RESID 32 (I): N 127.666 127.666 123.655 4.011 RESID 32 (I): HA 4.613 4.613 4.707 -0.094 RESID 32 (I): CA 59.838 59.838 59.577 0.261 RESID 32 (I): CB 41.183 41.183 41.930 -0.747 RESID 32 (I): H 9.114 9.114 8.438 0.676 RESID 33 (G): N 112.830 112.830 112.019 0.811 RESID 33 (G): CA 44.730 44.730 43.677 1.053 RESID 33 (G): H 9.177 9.177 8.915 0.262 RESID 34 (I): N 125.226 125.226 120.078 5.148 RESID 34 (I): HA 4.803 4.803 4.700 0.103 RESID 34 (I): CA 61.001 61.001 60.451 0.550 RESID 34 (I): CB 41.080 41.080 42.521 -1.441 RESID 34 (I): H 9.637 9.637 8.191 1.446 RESID 35 (N): N 129.590 129.590 124.098 5.492 RESID 35 (N): HA 5.094 5.094 4.986 0.108 RESID 35 (N): CA 52.185 52.185 52.671 -0.486 RESID 35 (N): CB 40.108 40.108 40.915 -0.807 RESID 35 (N): H 9.029 9.029 8.857 0.172 RESID 36 (A): N 125.688 125.688 128.074 -2.386 RESID 36 (A): HA 5.063 5.063 5.205 -0.142 RESID 36 (A): CA 49.365 49.365 49.559 -0.195 RESID 36 (A): CB 19.873 19.873 21.040 -1.167 RESID 36 (A): H 8.208 8.208 8.169 0.039 RESID 37 (P): HA 4.415 4.415 4.580 -0.165 RESID 37 (P): CA 62.916 62.916 62.243 0.673 RESID 37 (P): CB 32.477 32.477 32.265 0.212 RESID 38 (K): N 121.103 121.103 120.503 0.600 RESID 38 (K): HA 3.825 3.825 4.164 -0.339 RESID 38 (K): CA 58.927 58.927 57.592 1.335 RESID 38 (K): CB 32.014 32.014 31.866 0.148 RESID 38 (K): H 8.550 8.550 8.538 0.012 RESID 39 (D): N 113.829 113.829 119.161 -5.332 RESID 39 (D): HA 4.374 4.374 4.499 -0.125 RESID 39 (D): CA 54.078 54.078 55.081 -1.004 RESID 39 (D): CB 39.822 39.822 40.931 -1.109 RESID 39 (D): H 8.143 8.143 8.417 -0.274 RESID 40 (V): N 122.624 122.624 114.857 7.767 RESID 40 (V): HA 3.980 3.980 4.447 -0.467 RESID 40 (V): CA 62.040 62.040 59.740 2.300 RESID 40 (V): CB 31.928 31.928 35.011 -3.083 RESID 40 (V): H 8.020 8.020 7.464 0.556 RESID 41 (A): N 133.718 133.718 124.933 8.785 RESID 41 (A): HA 4.474 4.474 4.889 -0.415 RESID 41 (A): CA 52.263 52.263 51.098 1.165 RESID 41 (A): CB 19.155 19.155 20.211 -1.056 RESID 41 (A): H 8.897 8.897 8.261 0.636 RESID 42 (V): N 125.194 125.194 120.495 4.699 RESID 42 (V): HA 4.434 4.434 4.256 0.178 RESID 42 (V): CA 60.771 60.771 61.574 -0.803 RESID 42 (V): CB 33.599 33.599 32.564 1.035 RESID 42 (V): H 7.847 7.847 7.641 0.206 RESID 43 (H): N 118.938 118.938 124.358 -5.420 RESID 43 (H): HA 5.566 5.566 4.830 0.736 RESID 43 (H): CA 53.931 53.931 55.078 -1.147 RESID 43 (H): CB 37.649 37.649 31.622 6.027 RESID 43 (H): H 8.644 8.644 8.225 0.419 RESID 44 (R): N 122.301 122.301 121.082 1.219 RESID 44 (R): HA 3.970 3.970 4.290 -0.320 RESID 44 (R): CA 58.580 58.580 56.028 2.552 RESID 44 (R): H 8.828 8.828 8.684 0.144 RESID 45 (E): N 126.010 126.010 122.195 3.815 RESID 45 (E): HA 4.417 4.417 4.090 0.327 RESID 45 (E): CA 59.945 59.945 58.884 1.061 RESID 45 (E): CB 29.981 29.981 29.268 0.713 RESID 45 (E): H 7.895 7.895 8.902 -1.007 RESID 46 (E): N 118.177 118.177 118.776 -0.599 RESID 46 (E): HA 4.269 4.269 4.158 0.111 RESID 46 (E): CA 58.726 58.726 59.242 -0.516 RESID 46 (E): CB 27.085 27.085 29.409 -2.324 RESID 46 (E): H 10.765 10.765 8.571 2.194 RESID 47 (I): N 122.543 122.543 119.857 2.686 RESID 47 (I): HA 3.796 3.796 3.850 -0.054 RESID 47 (I): CA 61.102 61.102 63.085 -1.983 RESID 47 (I): CB 35.713 35.713 37.870 -2.157 RESID 47 (I): H 7.197 7.197 7.515 -0.318 RESID 48 (Y): N 122.234 122.234 121.432 0.802 RESID 48 (Y): HA 3.655 3.655 3.992 -0.337 RESID 48 (Y): CA 62.312 62.312 62.012 0.300 RESID 48 (Y): CB 39.249 39.249 38.324 0.925 RESID 48 (Y): H 8.134 8.134 8.441 -0.307 RESID 49 (Q): N 115.293 115.293 116.010 -0.717 RESID 49 (Q): HA 3.856 3.856 4.094 -0.238 RESID 49 (Q): CA 58.599 58.599 58.053 0.546 RESID 49 (Q): CB 28.265 28.265 28.486 -0.221 RESID 49 (Q): H 8.658 8.658 7.843 0.815 RESID 50 (R): N 120.188 120.188 116.947 3.241 RESID 50 (R): HA 3.983 3.983 4.163 -0.180 RESID 50 (R): CA 59.219 59.219 57.474 1.745 RESID 50 (R): CB 30.367 30.367 30.165 0.202 RESID 50 (R): H 7.135 7.135 7.576 -0.441 RESID 51 (I): N 120.791 120.791 118.304 2.487 RESID 51 (I): HA 3.628 3.628 3.909 -0.281 RESID 51 (I): CA 64.528 64.528 63.080 1.448 RESID 51 (I): CB 38.019 38.019 38.584 -0.564 RESID 51 (I): H 7.897 7.897 7.183 0.714 RESID 52 (Q): N 118.963 118.963 118.558 0.405 RESID 52 (Q): HA 3.808 3.808 3.988 -0.180 RESID 52 (Q): CA 57.546 57.546 56.260 1.286 RESID 52 (Q): CB 28.215 28.215 27.434 0.781 RESID 52 (Q): H 7.915 7.915 7.814 0.101 RESID 53 (A): N 120.242 120.242 120.568 -0.326 RESID 53 (A): HA 4.190 4.190 4.186 0.004 RESID 53 (A): CA 53.069 53.069 52.883 0.186 RESID 53 (A): CB 18.757 18.757 18.837 -0.080 RESID 53 (A): H 7.558 7.558 7.691 -0.133 RESID 54 (G): N 105.982 105.982 104.356 1.626 RESID 54 (G): CA 45.670 45.670 44.932 0.738 RESID 54 (G): H 7.714 7.714 7.742 -0.028 RESID 55 (L): N 120.632 120.632 116.815 3.817 RESID 55 (L): HA 4.320 4.320 5.015 -0.695 RESID 55 (L): CA 55.352 55.352 53.727 1.625 RESID 55 (L): CB 42.303 42.303 42.966 -0.663 RESID 55 (L): H 7.725 7.725 7.850 -0.125 RESID 56 (T): N 113.330 113.330 112.942 0.388 RESID 56 (T): HA 4.258 4.258 4.467 -0.209 RESID 56 (T): CA 61.410 61.410 62.225 -0.815 RESID 56 (T): CB 70.101 70.101 69.421 0.679 RESID 56 (T): H 7.902 7.902 8.323 -0.421 RESID 57 (A): N 127.054 127.054 124.497 2.557 RESID 57 (A): HA 4.475 4.475 4.739 -0.264 RESID 57 (A): CA 50.560 50.560 50.942 -0.382 RESID 57 (A): CB 18.502 18.502 19.269 -0.767 RESID 57 (A): H 8.050 8.050 7.890 0.160 RESID 58 (P): HA 4.269 4.269 4.382 -0.113 RESID 58 (P): CA 63.723 63.723 63.446 0.277 RESID 58 (P): CB 31.907 31.907 32.298 -0.391 N HA C CA CB H RESID 3 (I): 8.187 0.583 ----- -0.827 -1.209 1.995 RESID 4 (L): 0.996 0.225 ----- -1.280 1.952 0.569 RESID 5 (T): -0.619 0.889 ----- -1.062 0.738 1.214 RESID 6 (R): -2.950 0.430 ----- -0.253 6.064 0.828 RESID 7 (K): 0.222 0.444 ----- -0.593 -0.218 0.194 RESID 8 (V): -0.317 -0.755 ----- 2.524 0.994 -0.816 RESID 9 (G): 0.087 ----- ----- -0.379 ----- 0.024 RESID 10 (E): -0.809 0.133 ----- 1.345 0.761 0.469 RESID 11 (S): -0.295 0.617 ----- 0.885 0.886 0.331 RESID 12 (I): 4.161 -0.169 ----- 0.812 0.464 0.365 RESID 13 (N): 6.298 -0.043 ----- 0.953 -0.350 0.885 RESID 14 (I): 3.455 -0.046 ----- 0.065 -3.203 0.027 RESID 15 (G): 2.681 ----- ----- -0.250 ----- 0.475 RESID 16 (D): -0.130 0.268 ----- 1.220 0.962 0.415 RESID 17 (D): -4.256 -0.116 ----- 0.268 -1.220 0.195 RESID 18 (I): -1.444 -0.010 ----- -0.192 -2.182 -0.491 RESID 19 (T): 1.768 0.145 ----- -0.751 -0.751 0.084 RESID 20 (I): 1.501 0.024 ----- -0.344 -1.670 -0.165 RESID 21 (T): 4.146 -0.203 ----- 0.322 -0.429 0.416 RESID 22 (I): -0.435 -0.532 ----- 0.687 -4.339 -0.222 RESID 23 (L): 1.527 0.307 ----- -0.360 0.547 0.381 RESID 24 (G): -0.170 ----- ----- 1.006 ----- -0.057 RESID 25 (V): 4.278 -0.376 ----- 2.824 -0.313 0.113 RESID 26 (S): 2.935 -0.107 ----- -3.387 0.044 -0.187 RESID 27 (G): 0.901 ----- ----- 1.032 ----- 0.344 RESID 28 (Q): 1.176 -0.218 ----- -0.493 -0.281 0.183 RESID 29 (Q): -3.232 0.228 ----- -0.969 1.677 0.197 RESID 30 (V): 1.736 0.007 ----- -0.646 0.877 0.722 RESID 31 (R): 0.265 0.038 ----- 0.918 1.398 -0.049 RESID 32 (I): 4.011 -0.094 ----- 0.261 -0.747 0.676 RESID 33 (G): 0.811 ----- ----- 1.053 ----- 0.262 RESID 34 (I): 5.148 0.103 ----- 0.550 -1.441 1.446 RESID 35 (N): 5.492 0.108 ----- -0.486 -0.807 0.172 RESID 36 (A): -2.386 -0.142 ----- -0.195 -1.167 0.039 RESID 37 (P): ----- -0.165 ----- 0.673 0.212 ----- RESID 38 (K): 0.600 -0.339 ----- 1.335 0.148 0.012 RESID 39 (D): -5.332 -0.125 ----- -1.004 -1.109 -0.274 RESID 40 (V): 7.767 -0.467 ----- 2.300 -3.083 0.556 RESID 41 (A): 8.785 -0.415 ----- 1.165 -1.056 0.636 RESID 42 (V): 4.699 0.178 ----- -0.803 1.035 0.206 RESID 43 (H): -5.420 0.736 ----- -1.147 6.027 0.419 RESID 44 (R): 1.219 -0.320 ----- 2.552 ----- 0.144 RESID 45 (E): 3.815 0.327 ----- 1.061 0.713 -1.007 RESID 46 (E): -0.599 0.111 ----- -0.516 -2.324 2.194 RESID 47 (I): 2.686 -0.054 ----- -1.983 -2.157 -0.318 RESID 48 (Y): 0.802 -0.337 ----- 0.300 0.925 -0.307 RESID 49 (Q): -0.717 -0.238 ----- 0.546 -0.221 0.815 RESID 50 (R): 3.241 -0.180 ----- 1.745 0.202 -0.441 RESID 51 (I): 2.487 -0.281 ----- 1.448 -0.564 0.714 RESID 52 (Q): 0.405 -0.180 ----- 1.286 0.781 0.101 RESID 53 (A): -0.326 0.004 ----- 0.186 -0.080 -0.133 RESID 54 (G): 1.626 ----- ----- 0.738 ----- -0.028 RESID 55 (L): 3.817 -0.695 ----- 1.625 -0.663 -0.125 RESID 56 (T): 0.388 -0.209 ----- -0.815 0.679 -0.421 RESID 57 (A): 2.557 -0.264 ----- -0.382 -0.767 0.160 RESID 58 (P): ----- -0.113 ----- 0.277 -0.391 ----- DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 55 Average Difference: -1.376 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 63 Average Difference: 0.003 +/- 0.362 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: 1.175 ppm Count: 57 Average Difference: -0.273 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.816 ppm Count: 50 Average Difference: 0.141 +/- 1.829 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 55 Average Difference: -0.244 +/- 0.586 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.269 -1.138 RESID 2 (L): HA 4.628 4.628 5.137 -0.509 RESID 2 (L): CA 54.587 54.587 53.863 0.724 RESID 2 (L): CB 42.584 42.584 45.008 -2.424 RESID 2 (L): H 8.398 8.398 8.917 -0.519 RESID 3 (I): N 130.553 130.553 121.998 8.555 RESID 3 (I): HA 5.008 5.008 4.404 0.604 RESID 3 (I): CA 60.327 60.327 61.176 -0.849 RESID 3 (I): CB 38.133 38.133 39.395 -1.262 RESID 3 (I): H 10.460 10.460 8.449 2.011 RESID 4 (L): N 125.358 125.358 124.666 0.692 RESID 4 (L): HA 4.963 4.963 4.713 0.250 RESID 4 (L): CA 52.865 52.865 54.090 -1.225 RESID 4 (L): CB 46.677 46.677 44.516 2.162 RESID 4 (L): H 8.905 8.905 8.273 0.632 RESID 5 (T): N 116.751 116.751 117.024 -0.273 RESID 5 (T): HA 5.488 5.488 4.611 0.877 RESID 5 (T): CA 60.717 60.717 61.900 -1.183 RESID 5 (T): CB 69.781 69.781 69.444 0.337 RESID 5 (T): H 9.479 9.479 8.241 1.238 RESID 6 (R): N 124.665 124.665 124.953 -0.288 RESID 6 (R): HA 4.989 4.989 4.689 0.300 RESID 6 (R): CA 55.266 55.266 55.056 0.210 RESID 6 (R): CB 38.593 38.593 32.429 6.164 RESID 6 (R): H 9.293 9.293 8.391 0.902 RESID 7 (K): N 123.257 123.257 120.402 2.855 RESID 7 (K): HA 5.102 5.102 4.651 0.451 RESID 7 (K): CA 54.238 54.238 55.107 -0.869 RESID 7 (K): CB 34.302 34.302 34.965 -0.663 RESID 7 (K): H 9.412 9.412 9.022 0.390 RESID 8 (V): N 118.052 118.052 118.472 -0.420 RESID 8 (V): HA 3.277 3.277 3.957 -0.680 RESID 8 (V): CA 65.940 65.940 63.112 2.828 RESID 8 (V): CB 31.648 31.648 31.125 0.523 RESID 8 (V): H 7.480 7.480 8.284 -0.804 RESID 9 (G): N 115.983 115.983 114.987 0.996 RESID 9 (G): CA 44.555 44.555 44.845 -0.290 RESID 9 (G): H 9.192 9.192 9.145 0.047 RESID 10 (E): N 119.194 119.194 120.106 -0.912 RESID 10 (E): HA 4.886 4.886 4.757 0.129 RESID 10 (E): CA 55.870 55.870 54.656 1.214 RESID 10 (E): CB 33.038 33.038 32.373 0.665 RESID 10 (E): H 8.294 8.294 7.870 0.424 RESID 11 (S): N 112.576 112.576 113.328 -0.752 RESID 11 (S): HA 5.875 5.875 5.323 0.552 RESID 11 (S): CA 58.033 58.033 57.029 1.004 RESID 11 (S): CB 67.006 67.006 66.062 0.944 RESID 11 (S): H 8.651 8.651 8.359 0.292 RESID 12 (I): N 124.514 124.514 119.970 4.544 RESID 12 (I): HA 4.383 4.383 4.517 -0.134 RESID 12 (I): CA 60.041 60.041 59.314 0.727 RESID 12 (I): CB 42.818 42.818 42.573 0.245 RESID 12 (I): H 9.266 9.266 8.835 0.431 RESID 13 (N): N 126.280 126.280 119.704 6.576 RESID 13 (N): HA 4.991 4.991 5.017 -0.026 RESID 13 (N): CA 53.546 53.546 52.567 0.979 RESID 13 (N): CB 41.558 41.558 41.933 -0.375 RESID 13 (N): H 9.360 9.360 8.456 0.904 RESID 14 (I): N 123.986 123.986 120.495 3.491 RESID 14 (I): HA 4.439 4.439 4.484 -0.045 RESID 14 (I): CA 60.646 60.646 60.591 0.055 RESID 14 (I): CB 38.509 38.509 41.697 -3.188 RESID 14 (I): H 8.425 8.425 8.320 0.105 RESID 15 (G): N 115.388 115.388 112.652 2.736 RESID 15 (G): CA 46.004 46.004 46.116 -0.112 RESID 15 (G): H 9.067 9.067 8.632 0.435 RESID 16 (D): N 120.794 120.794 122.685 -1.891 RESID 16 (D): HA 4.958 4.958 4.732 0.226 RESID 16 (D): CA 55.353 55.353 54.293 1.060 RESID 16 (D): CB 42.388 42.388 41.447 0.941 RESID 16 (D): H 8.760 8.760 8.389 0.371 RESID 17 (D): N 115.630 115.630 119.777 -4.147 RESID 17 (D): HA 4.748 4.748 4.841 -0.093 RESID 17 (D): CA 54.200 54.200 54.035 0.165 RESID 17 (D): CB 42.610 42.610 43.686 -1.076 RESID 17 (D): H 8.159 8.159 8.057 0.102 RESID 18 (I): N 118.662 118.662 119.992 -1.330 RESID 18 (I): HA 5.229 5.229 5.190 0.039 RESID 18 (I): CA 60.093 60.093 60.280 -0.187 RESID 18 (I): CB 39.842 39.842 42.118 -2.276 RESID 18 (I): H 7.168 7.168 7.658 -0.490 RESID 19 (T): N 122.951 122.951 120.898 2.053 RESID 19 (T): HA 5.125 5.125 4.981 0.144 RESID 19 (T): CA 60.957 60.957 61.634 -0.677 RESID 19 (T): CB 71.814 71.814 72.529 -0.715 RESID 19 (T): H 8.929 8.929 8.708 0.221 RESID 20 (I): N 123.522 123.522 121.879 1.643 RESID 20 (I): HA 4.929 4.929 4.910 0.019 RESID 20 (I): CA 58.829 58.829 59.470 -0.641 RESID 20 (I): CB 40.386 40.386 41.971 -1.585 RESID 20 (I): H 8.933 8.933 9.109 -0.176 RESID 21 (T): N 123.651 123.651 120.086 3.565 RESID 21 (T): HA 4.830 4.830 4.978 -0.148 RESID 21 (T): CA 61.581 61.581 61.467 0.114 RESID 21 (T): CB 72.037 72.037 72.292 -0.255 RESID 21 (T): H 9.395 9.395 8.926 0.469 RESID 22 (I): N 125.699 125.699 126.723 -1.024 RESID 22 (I): HA 4.061 4.061 4.535 -0.474 RESID 22 (I): CA 59.160 59.160 58.339 0.821 RESID 22 (I): CB 33.845 33.845 38.185 -4.340 RESID 22 (I): H 8.108 8.108 8.512 -0.404 RESID 23 (L): N 129.578 129.578 128.756 0.822 RESID 23 (L): HA 4.594 4.594 4.304 0.290 RESID 23 (L): CA 56.030 56.030 56.082 -0.052 RESID 23 (L): CB 42.217 42.217 41.772 0.445 RESID 23 (L): H 8.756 8.756 8.374 0.382 RESID 24 (G): N 104.272 104.272 104.722 -0.450 RESID 24 (G): CA 45.970 45.970 44.833 1.137 RESID 24 (G): H 7.514 7.514 7.610 -0.096 RESID 25 (V): N 120.134 120.134 116.455 3.679 RESID 25 (V): HA 4.647 4.647 5.053 -0.406 RESID 25 (V): CA 61.531 61.531 58.744 2.787 RESID 25 (V): CB 35.904 35.904 35.667 0.237 RESID 25 (V): H 8.395 8.395 8.313 0.082 RESID 26 (S): N 121.285 121.285 117.691 3.594 RESID 26 (S): HA 4.603 4.603 4.616 -0.013 RESID 26 (S): CA 54.493 54.493 58.201 -3.708 RESID 26 (S): CB 63.660 63.660 64.406 -0.746 RESID 26 (S): H 8.572 8.572 8.793 -0.221 RESID 27 (G): N 118.284 118.284 115.917 2.367 RESID 27 (G): CA 47.497 47.497 46.480 1.017 RESID 27 (G): H 9.023 9.023 8.582 0.441 RESID 28 (Q): N 124.451 124.451 123.010 1.441 RESID 28 (Q): HA 4.279 4.279 4.511 -0.232 RESID 28 (Q): CA 55.059 55.059 55.502 -0.443 RESID 28 (Q): CB 29.318 29.318 29.583 -0.265 RESID 28 (Q): H 8.677 8.677 8.479 0.198 RESID 29 (Q): N 117.498 117.498 120.813 -3.315 RESID 29 (Q): HA 4.634 4.634 4.394 0.240 RESID 29 (Q): CA 55.294 55.294 56.189 -0.895 RESID 29 (Q): CB 31.664 31.664 29.749 1.915 RESID 29 (Q): H 8.008 8.008 7.695 0.313 RESID 30 (V): N 124.525 124.525 122.367 2.158 RESID 30 (V): HA 4.529 4.529 4.468 0.061 RESID 30 (V): CA 60.568 60.568 61.489 -0.921 RESID 30 (V): CB 34.606 34.606 33.960 0.646 RESID 30 (V): H 9.147 9.147 8.452 0.695 RESID 31 (R): N 128.593 128.593 128.877 -0.284 RESID 31 (R): HA 4.637 4.637 4.487 0.150 RESID 31 (R): CA 55.501 55.501 55.559 -0.058 RESID 31 (R): CB 31.889 31.889 31.215 0.674 RESID 31 (R): H 8.690 8.690 8.726 -0.036 RESID 32 (I): N 127.666 127.666 123.328 4.338 RESID 32 (I): HA 4.613 4.613 4.870 -0.257 RESID 32 (I): CA 59.838 59.838 59.442 0.396 RESID 32 (I): CB 41.183 41.183 42.231 -1.048 RESID 32 (I): H 9.114 9.114 8.385 0.729 RESID 33 (G): N 112.830 112.830 111.261 1.569 RESID 33 (G): CA 44.730 44.730 43.859 0.871 RESID 33 (G): H 9.177 9.177 8.977 0.200 RESID 34 (I): N 125.226 125.226 120.491 4.735 RESID 34 (I): HA 4.803 4.803 4.684 0.119 RESID 34 (I): CA 61.001 61.001 60.562 0.439 RESID 34 (I): CB 41.080 41.080 42.292 -1.212 RESID 34 (I): H 9.637 9.637 8.194 1.443 RESID 35 (N): N 129.590 129.590 125.287 4.303 RESID 35 (N): HA 5.094 5.094 4.996 0.098 RESID 35 (N): CA 52.185 52.185 52.202 -0.017 RESID 35 (N): CB 40.108 40.108 39.996 0.112 RESID 35 (N): H 9.029 9.029 8.958 0.071 RESID 36 (A): N 125.688 125.688 128.061 -2.373 RESID 36 (A): HA 5.063 5.063 5.225 -0.162 RESID 36 (A): CA 49.365 49.365 49.318 0.047 RESID 36 (A): CB 19.873 19.873 20.944 -1.071 RESID 36 (A): H 8.208 8.208 8.055 0.153 RESID 37 (P): HA 4.415 4.415 4.547 -0.132 RESID 37 (P): CA 62.916 62.916 62.308 0.608 RESID 37 (P): CB 32.477 32.477 32.574 -0.097 RESID 38 (K): N 121.103 121.103 120.175 0.928 RESID 38 (K): HA 3.825 3.825 4.085 -0.260 RESID 38 (K): CA 58.927 58.927 57.605 1.322 RESID 38 (K): CB 32.014 32.014 32.011 0.003 RESID 38 (K): H 8.550 8.550 8.611 -0.061 RESID 39 (D): N 113.829 113.829 118.007 -4.178 RESID 39 (D): HA 4.374 4.374 4.513 -0.139 RESID 39 (D): CA 54.078 54.078 55.424 -1.346 RESID 39 (D): CB 39.822 39.822 41.063 -1.241 RESID 39 (D): H 8.143 8.143 8.162 -0.019 RESID 40 (V): N 122.624 122.624 114.540 8.084 RESID 40 (V): HA 3.980 3.980 4.469 -0.489 RESID 40 (V): CA 62.040 62.040 59.630 2.410 RESID 40 (V): CB 31.928 31.928 35.403 -3.475 RESID 40 (V): H 8.020 8.020 7.510 0.510 RESID 41 (A): N 133.718 133.718 123.948 9.770 RESID 41 (A): HA 4.474 4.474 4.614 -0.140 RESID 41 (A): CA 52.263 52.263 51.318 0.945 RESID 41 (A): CB 19.155 19.155 19.653 -0.498 RESID 41 (A): H 8.897 8.897 8.239 0.658 RESID 42 (V): N 125.194 125.194 120.656 4.538 RESID 42 (V): HA 4.434 4.434 4.187 0.247 RESID 42 (V): CA 60.771 60.771 61.735 -0.964 RESID 42 (V): CB 33.599 33.599 33.225 0.374 RESID 42 (V): H 7.847 7.847 7.824 0.023 RESID 43 (H): N 118.938 118.938 124.254 -5.316 RESID 43 (H): HA 5.566 5.566 5.051 0.515 RESID 43 (H): CA 53.931 53.931 55.294 -1.363 RESID 43 (H): CB 37.649 37.649 31.597 6.052 RESID 43 (H): H 8.644 8.644 8.230 0.414 RESID 44 (R): N 122.301 122.301 120.426 1.875 RESID 44 (R): HA 3.970 3.970 4.456 -0.486 RESID 44 (R): CA 58.580 58.580 55.730 2.850 RESID 44 (R): H 8.828 8.828 8.592 0.236 RESID 45 (E): N 126.010 126.010 120.234 5.776 RESID 45 (E): HA 4.417 4.417 4.012 0.405 RESID 45 (E): CA 59.945 59.945 59.110 0.835 RESID 45 (E): CB 29.981 29.981 28.809 1.171 RESID 45 (E): H 7.895 7.895 8.918 -1.023 RESID 46 (E): N 118.177 118.177 119.215 -1.038 RESID 46 (E): HA 4.269 4.269 4.135 0.134 RESID 46 (E): CA 58.726 58.726 59.243 -0.517 RESID 46 (E): CB 27.085 27.085 29.383 -2.298 RESID 46 (E): H 10.765 10.765 8.565 2.200 RESID 47 (I): N 122.543 122.543 119.271 3.272 RESID 47 (I): HA 3.796 3.796 3.838 -0.042 RESID 47 (I): CA 61.102 61.102 63.116 -2.014 RESID 47 (I): CB 35.713 35.713 37.820 -2.107 RESID 47 (I): H 7.197 7.197 7.594 -0.397 RESID 48 (Y): N 122.234 122.234 122.350 -0.116 RESID 48 (Y): HA 3.655 3.655 3.993 -0.338 RESID 48 (Y): CA 62.312 62.312 61.939 0.373 RESID 48 (Y): CB 39.249 39.249 38.426 0.823 RESID 48 (Y): H 8.134 8.134 8.084 0.050 RESID 49 (Q): N 115.293 115.293 116.667 -1.374 RESID 49 (Q): HA 3.856 3.856 3.993 -0.137 RESID 49 (Q): CA 58.599 58.599 58.121 0.478 RESID 49 (Q): CB 28.265 28.265 28.421 -0.156 RESID 49 (Q): H 8.658 8.658 7.860 0.798 RESID 50 (R): N 120.188 120.188 117.639 2.549 RESID 50 (R): HA 3.983 3.983 4.175 -0.192 RESID 50 (R): CA 59.219 59.219 57.674 1.545 RESID 50 (R): CB 30.367 30.367 30.191 0.176 RESID 50 (R): H 7.135 7.135 7.524 -0.389 RESID 51 (I): N 120.791 120.791 119.727 1.064 RESID 51 (I): HA 3.628 3.628 3.971 -0.343 RESID 51 (I): CA 64.528 64.528 63.150 1.378 RESID 51 (I): CB 38.019 38.019 38.535 -0.516 RESID 51 (I): H 7.897 7.897 7.439 0.458 RESID 52 (Q): N 118.963 118.963 118.136 0.827 RESID 52 (Q): HA 3.808 3.808 4.036 -0.228 RESID 52 (Q): CA 57.546 57.546 56.097 1.449 RESID 52 (Q): CB 28.215 28.215 27.200 1.015 RESID 52 (Q): H 7.915 7.915 7.785 0.130 RESID 53 (A): N 120.242 120.242 120.621 -0.379 RESID 53 (A): HA 4.190 4.190 4.222 -0.032 RESID 53 (A): CA 53.069 53.069 52.526 0.542 RESID 53 (A): CB 18.757 18.757 18.771 -0.014 RESID 53 (A): H 7.558 7.558 7.699 -0.141 RESID 54 (G): N 105.982 105.982 105.076 0.906 RESID 54 (G): CA 45.670 45.670 44.767 0.903 RESID 54 (G): H 7.714 7.714 7.444 0.270 RESID 55 (L): N 120.632 120.632 117.240 3.392 RESID 55 (L): HA 4.320 4.320 4.670 -0.350 RESID 55 (L): CA 55.352 55.352 55.298 0.054 RESID 55 (L): CB 42.303 42.303 42.882 -0.579 RESID 55 (L): H 7.725 7.725 7.859 -0.134 RESID 56 (T): N 113.330 113.330 113.471 -0.141 RESID 56 (T): HA 4.258 4.258 4.099 0.159 RESID 56 (T): CA 61.410 61.410 63.537 -2.127 RESID 56 (T): CB 70.101 70.101 68.877 1.224 RESID 56 (T): H 7.902 7.902 8.083 -0.181 RESID 57 (A): N 127.054 127.054 123.715 3.339 RESID 57 (A): HA 4.475 4.475 4.587 -0.112 RESID 57 (A): CA 50.560 50.560 50.898 -0.338 RESID 57 (A): CB 18.502 18.502 19.213 -0.711 RESID 57 (A): H 8.050 8.050 7.539 0.511 RESID 58 (P): HA 4.269 4.269 4.233 0.036 RESID 58 (P): CA 63.723 63.723 63.961 -0.238 RESID 58 (P): CB 31.907 31.907 32.140 -0.233 N HA C CA CB H RESID 3 (I): 8.555 0.604 ----- -0.849 -1.262 2.011 RESID 4 (L): 0.692 0.250 ----- -1.225 2.162 0.632 RESID 5 (T): -0.273 0.877 ----- -1.183 0.337 1.238 RESID 6 (R): -0.288 0.300 ----- 0.210 6.164 0.902 RESID 7 (K): 2.855 0.451 ----- -0.869 -0.663 0.390 RESID 8 (V): -0.420 -0.680 ----- 2.828 0.523 -0.804 RESID 9 (G): 0.996 ----- ----- -0.290 ----- 0.047 RESID 10 (E): -0.912 0.129 ----- 1.214 0.665 0.424 RESID 11 (S): -0.752 0.552 ----- 1.004 0.944 0.292 RESID 12 (I): 4.544 -0.134 ----- 0.727 0.245 0.431 RESID 13 (N): 6.576 -0.026 ----- 0.979 -0.375 0.904 RESID 14 (I): 3.491 -0.045 ----- 0.055 -3.188 0.105 RESID 15 (G): 2.736 ----- ----- -0.112 ----- 0.435 RESID 16 (D): -1.891 0.226 ----- 1.060 0.941 0.371 RESID 17 (D): -4.147 -0.093 ----- 0.165 -1.076 0.102 RESID 18 (I): -1.330 0.039 ----- -0.187 -2.276 -0.490 RESID 19 (T): 2.053 0.144 ----- -0.677 -0.715 0.221 RESID 20 (I): 1.643 0.019 ----- -0.641 -1.585 -0.176 RESID 21 (T): 3.565 -0.148 ----- 0.114 -0.255 0.469 RESID 22 (I): -1.024 -0.474 ----- 0.821 -4.340 -0.404 RESID 23 (L): 0.822 0.290 ----- -0.052 0.445 0.382 RESID 24 (G): -0.450 ----- ----- 1.137 ----- -0.096 RESID 25 (V): 3.679 -0.406 ----- 2.787 0.237 0.082 RESID 26 (S): 3.594 -0.013 ----- -3.708 -0.746 -0.221 RESID 27 (G): 2.367 ----- ----- 1.017 ----- 0.441 RESID 28 (Q): 1.441 -0.232 ----- -0.443 -0.265 0.198 RESID 29 (Q): -3.315 0.240 ----- -0.895 1.915 0.313 RESID 30 (V): 2.158 0.061 ----- -0.921 0.646 0.695 RESID 31 (R): -0.284 0.150 ----- -0.058 0.674 -0.036 RESID 32 (I): 4.338 -0.257 ----- 0.396 -1.048 0.729 RESID 33 (G): 1.569 ----- ----- 0.871 ----- 0.200 RESID 34 (I): 4.735 0.119 ----- 0.439 -1.212 1.443 RESID 35 (N): 4.303 0.098 ----- -0.017 0.112 0.071 RESID 36 (A): -2.373 -0.162 ----- 0.047 -1.071 0.153 RESID 37 (P): ----- -0.132 ----- 0.608 -0.097 ----- RESID 38 (K): 0.928 -0.260 ----- 1.322 0.003 -0.061 RESID 39 (D): -4.178 -0.139 ----- -1.346 -1.241 -0.019 RESID 40 (V): 8.084 -0.489 ----- 2.410 -3.475 0.510 RESID 41 (A): 9.770 -0.140 ----- 0.945 -0.498 0.658 RESID 42 (V): 4.538 0.247 ----- -0.964 0.374 0.023 RESID 43 (H): -5.316 0.515 ----- -1.363 6.052 0.414 RESID 44 (R): 1.875 -0.486 ----- 2.850 ----- 0.236 RESID 45 (E): 5.776 0.405 ----- 0.835 1.171 -1.023 RESID 46 (E): -1.038 0.134 ----- -0.517 -2.298 2.200 RESID 47 (I): 3.272 -0.042 ----- -2.014 -2.107 -0.397 RESID 48 (Y): -0.116 -0.338 ----- 0.373 0.823 0.050 RESID 49 (Q): -1.374 -0.137 ----- 0.478 -0.156 0.798 RESID 50 (R): 2.549 -0.192 ----- 1.545 0.176 -0.389 RESID 51 (I): 1.064 -0.343 ----- 1.378 -0.516 0.458 RESID 52 (Q): 0.827 -0.228 ----- 1.449 1.015 0.130 RESID 53 (A): -0.379 -0.032 ----- 0.542 -0.014 -0.141 RESID 54 (G): 0.906 ----- ----- 0.903 ----- 0.270 RESID 55 (L): 3.392 -0.350 ----- 0.054 -0.579 -0.134 RESID 56 (T): -0.141 0.159 ----- -2.127 1.224 -0.181 RESID 57 (A): 3.339 -0.112 ----- -0.338 -0.711 0.511 RESID 58 (P): ----- 0.036 ----- -0.238 -0.233 ----- DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 55 Average Difference: -1.489 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 63 Average Difference: -0.017 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 57 Average Difference: -0.197 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.828 ppm Count: 50 Average Difference: 0.152 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 55 Average Difference: -0.270 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.915 -1.784 RESID 2 (L): HA 4.628 4.628 5.144 -0.516 RESID 2 (L): CA 54.587 54.587 53.747 0.840 RESID 2 (L): CB 42.584 42.584 44.847 -2.263 RESID 2 (L): H 8.398 8.398 8.958 -0.560 RESID 3 (I): N 130.553 130.553 120.931 9.622 RESID 3 (I): HA 5.008 5.008 4.405 0.603 RESID 3 (I): CA 60.327 60.327 60.774 -0.447 RESID 3 (I): CB 38.133 38.133 39.062 -0.929 RESID 3 (I): H 10.460 10.460 8.059 2.401 RESID 4 (L): N 125.358 125.358 125.251 0.107 RESID 4 (L): HA 4.963 4.963 4.757 0.206 RESID 4 (L): CA 52.865 52.865 54.248 -1.383 RESID 4 (L): CB 46.677 46.677 44.506 2.171 RESID 4 (L): H 8.905 8.905 8.200 0.705 RESID 5 (T): N 116.751 116.751 116.920 -0.169 RESID 5 (T): HA 5.488 5.488 4.594 0.894 RESID 5 (T): CA 60.717 60.717 61.641 -0.924 RESID 5 (T): CB 69.781 69.781 69.248 0.533 RESID 5 (T): H 9.479 9.479 8.278 1.201 RESID 6 (R): N 124.665 124.665 124.846 -0.181 RESID 6 (R): HA 4.989 4.989 4.885 0.104 RESID 6 (R): CA 55.266 55.266 55.062 0.204 RESID 6 (R): CB 38.593 38.593 32.659 5.934 RESID 6 (R): H 9.293 9.293 8.396 0.897 RESID 7 (K): N 123.257 123.257 118.942 4.315 RESID 7 (K): HA 5.102 5.102 4.664 0.438 RESID 7 (K): CA 54.238 54.238 55.062 -0.824 RESID 7 (K): CB 34.302 34.302 34.595 -0.293 RESID 7 (K): H 9.412 9.412 9.228 0.184 RESID 8 (V): N 118.052 118.052 118.553 -0.501 RESID 8 (V): HA 3.277 3.277 3.991 -0.714 RESID 8 (V): CA 65.940 65.940 63.369 2.571 RESID 8 (V): CB 31.648 31.648 31.029 0.619 RESID 8 (V): H 7.480 7.480 8.350 -0.870 RESID 9 (G): N 115.983 115.983 114.900 1.083 RESID 9 (G): CA 44.555 44.555 44.852 -0.297 RESID 9 (G): H 9.192 9.192 9.178 0.014 RESID 10 (E): N 119.194 119.194 120.591 -1.397 RESID 10 (E): HA 4.886 4.886 4.715 0.171 RESID 10 (E): CA 55.870 55.870 55.169 0.701 RESID 10 (E): CB 33.038 33.038 31.467 1.571 RESID 10 (E): H 8.294 8.294 7.918 0.376 RESID 11 (S): N 112.576 112.576 113.227 -0.651 RESID 11 (S): HA 5.875 5.875 5.331 0.544 RESID 11 (S): CA 58.033 58.033 57.068 0.965 RESID 11 (S): CB 67.006 67.006 66.553 0.453 RESID 11 (S): H 8.651 8.651 8.331 0.320 RESID 12 (I): N 124.514 124.514 119.435 5.079 RESID 12 (I): HA 4.383 4.383 4.540 -0.157 RESID 12 (I): CA 60.041 60.041 60.239 -0.198 RESID 12 (I): CB 42.818 42.818 42.689 0.129 RESID 12 (I): H 9.266 9.266 8.843 0.423 RESID 13 (N): N 126.280 126.280 119.797 6.483 RESID 13 (N): HA 4.991 4.991 5.144 -0.153 RESID 13 (N): CA 53.546 53.546 52.618 0.928 RESID 13 (N): CB 41.558 41.558 41.818 -0.260 RESID 13 (N): H 9.360 9.360 8.455 0.905 RESID 14 (I): N 123.986 123.986 120.737 3.249 RESID 14 (I): HA 4.439 4.439 4.490 -0.051 RESID 14 (I): CA 60.646 60.646 60.534 0.112 RESID 14 (I): CB 38.509 38.509 41.746 -3.237 RESID 14 (I): H 8.425 8.425 8.361 0.064 RESID 15 (G): N 115.388 115.388 112.333 3.055 RESID 15 (G): CA 46.004 46.004 46.080 -0.076 RESID 15 (G): H 9.067 9.067 8.626 0.441 RESID 16 (D): N 120.794 120.794 122.676 -1.882 RESID 16 (D): HA 4.958 4.958 4.737 0.222 RESID 16 (D): CA 55.353 55.353 54.285 1.068 RESID 16 (D): CB 42.388 42.388 41.468 0.920 RESID 16 (D): H 8.760 8.760 8.379 0.381 RESID 17 (D): N 115.630 115.630 119.779 -4.149 RESID 17 (D): HA 4.748 4.748 4.843 -0.095 RESID 17 (D): CA 54.200 54.200 54.046 0.154 RESID 17 (D): CB 42.610 42.610 43.739 -1.129 RESID 17 (D): H 8.159 8.159 8.026 0.133 RESID 18 (I): N 118.662 118.662 120.169 -1.507 RESID 18 (I): HA 5.229 5.229 5.211 0.018 RESID 18 (I): CA 60.093 60.093 60.211 -0.118 RESID 18 (I): CB 39.842 39.842 41.975 -2.133 RESID 18 (I): H 7.168 7.168 7.662 -0.494 RESID 19 (T): N 122.951 122.951 121.141 1.810 RESID 19 (T): HA 5.125 5.125 5.012 0.113 RESID 19 (T): CA 60.957 60.957 61.613 -0.656 RESID 19 (T): CB 71.814 71.814 72.450 -0.636 RESID 19 (T): H 8.929 8.929 8.892 0.037 RESID 20 (I): N 123.522 123.522 122.022 1.500 RESID 20 (I): HA 4.929 4.929 4.867 0.062 RESID 20 (I): CA 58.829 58.829 59.406 -0.577 RESID 20 (I): CB 40.386 40.386 42.057 -1.671 RESID 20 (I): H 8.933 8.933 9.073 -0.140 RESID 21 (T): N 123.651 123.651 119.862 3.789 RESID 21 (T): HA 4.830 4.830 4.925 -0.095 RESID 21 (T): CA 61.581 61.581 61.461 0.120 RESID 21 (T): CB 72.037 72.037 72.248 -0.211 RESID 21 (T): H 9.395 9.395 8.840 0.555 RESID 22 (I): N 125.699 125.699 126.595 -0.896 RESID 22 (I): HA 4.061 4.061 4.519 -0.458 RESID 22 (I): CA 59.160 59.160 58.341 0.819 RESID 22 (I): CB 33.845 33.845 38.137 -4.292 RESID 22 (I): H 8.108 8.108 8.432 -0.324 RESID 23 (L): N 129.578 129.578 128.847 0.731 RESID 23 (L): HA 4.594 4.594 4.284 0.310 RESID 23 (L): CA 56.030 56.030 56.188 -0.158 RESID 23 (L): CB 42.217 42.217 41.822 0.395 RESID 23 (L): H 8.756 8.756 8.318 0.438 RESID 24 (G): N 104.272 104.272 104.803 -0.531 RESID 24 (G): CA 45.970 45.970 44.839 1.131 RESID 24 (G): H 7.514 7.514 7.571 -0.057 RESID 25 (V): N 120.134 120.134 116.082 4.052 RESID 25 (V): HA 4.647 4.647 4.678 -0.031 RESID 25 (V): CA 61.531 61.531 58.993 2.538 RESID 25 (V): CB 35.904 35.904 35.877 0.027 RESID 25 (V): H 8.395 8.395 8.142 0.253 RESID 26 (S): N 121.285 121.285 118.128 3.157 RESID 26 (S): HA 4.603 4.603 4.643 -0.040 RESID 26 (S): CA 54.493 54.493 58.139 -3.646 RESID 26 (S): CB 63.660 63.660 63.499 0.161 RESID 26 (S): H 8.572 8.572 8.794 -0.222 RESID 27 (G): N 118.284 118.284 115.101 3.183 RESID 27 (G): CA 47.497 47.497 45.628 1.869 RESID 27 (G): H 9.023 9.023 8.252 0.771 RESID 28 (Q): N 124.451 124.451 122.910 1.541 RESID 28 (Q): HA 4.279 4.279 4.265 0.014 RESID 28 (Q): CA 55.059 55.059 56.432 -1.373 RESID 28 (Q): CB 29.318 29.318 28.726 0.592 RESID 28 (Q): H 8.677 8.677 8.605 0.072 RESID 29 (Q): N 117.498 117.498 119.140 -1.642 RESID 29 (Q): HA 4.634 4.634 4.405 0.229 RESID 29 (Q): CA 55.294 55.294 55.625 -0.331 RESID 29 (Q): CB 31.664 31.664 30.401 1.264 RESID 29 (Q): H 8.008 8.008 7.574 0.434 RESID 30 (V): N 124.525 124.525 122.282 2.243 RESID 30 (V): HA 4.529 4.529 4.255 0.274 RESID 30 (V): CA 60.568 60.568 60.997 -0.429 RESID 30 (V): CB 34.606 34.606 34.611 -0.005 RESID 30 (V): H 9.147 9.147 8.359 0.788 RESID 31 (R): N 128.593 128.593 128.079 0.514 RESID 31 (R): HA 4.637 4.637 4.631 0.006 RESID 31 (R): CA 55.501 55.501 55.392 0.110 RESID 31 (R): CB 31.889 31.889 31.595 0.294 RESID 31 (R): H 8.690 8.690 8.604 0.086 RESID 32 (I): N 127.666 127.666 123.044 4.622 RESID 32 (I): HA 4.613 4.613 4.854 -0.241 RESID 32 (I): CA 59.838 59.838 59.497 0.341 RESID 32 (I): CB 41.183 41.183 42.279 -1.097 RESID 32 (I): H 9.114 9.114 8.429 0.685 RESID 33 (G): N 112.830 112.830 111.103 1.727 RESID 33 (G): CA 44.730 44.730 43.883 0.847 RESID 33 (G): H 9.177 9.177 8.943 0.234 RESID 34 (I): N 125.226 125.226 120.043 5.183 RESID 34 (I): HA 4.803 4.803 4.723 0.080 RESID 34 (I): CA 61.001 61.001 60.440 0.561 RESID 34 (I): CB 41.080 41.080 42.475 -1.395 RESID 34 (I): H 9.637 9.637 8.198 1.439 RESID 35 (N): N 129.590 129.590 124.189 5.401 RESID 35 (N): HA 5.094 5.094 4.988 0.106 RESID 35 (N): CA 52.185 52.185 52.716 -0.531 RESID 35 (N): CB 40.108 40.108 40.905 -0.797 RESID 35 (N): H 9.029 9.029 8.823 0.206 RESID 36 (A): N 125.688 125.688 128.110 -2.422 RESID 36 (A): HA 5.063 5.063 5.205 -0.142 RESID 36 (A): CA 49.365 49.365 49.558 -0.193 RESID 36 (A): CB 19.873 19.873 21.010 -1.137 RESID 36 (A): H 8.208 8.208 8.176 0.032 RESID 37 (P): HA 4.415 4.415 4.576 -0.161 RESID 37 (P): CA 62.916 62.916 62.277 0.639 RESID 37 (P): CB 32.477 32.477 32.247 0.230 RESID 38 (K): N 121.103 121.103 120.580 0.523 RESID 38 (K): HA 3.825 3.825 4.115 -0.290 RESID 38 (K): CA 58.927 58.927 57.684 1.243 RESID 38 (K): CB 32.014 32.014 31.794 0.220 RESID 38 (K): H 8.550 8.550 8.473 0.077 RESID 39 (D): N 113.829 113.829 118.722 -4.893 RESID 39 (D): HA 4.374 4.374 4.499 -0.125 RESID 39 (D): CA 54.078 54.078 54.765 -0.687 RESID 39 (D): CB 39.822 39.822 41.087 -1.265 RESID 39 (D): H 8.143 8.143 8.248 -0.105 RESID 40 (V): N 122.624 122.624 114.576 8.048 RESID 40 (V): HA 3.980 3.980 4.468 -0.488 RESID 40 (V): CA 62.040 62.040 59.700 2.340 RESID 40 (V): CB 31.928 31.928 35.375 -3.447 RESID 40 (V): H 8.020 8.020 7.440 0.580 RESID 41 (A): N 133.718 133.718 124.363 9.355 RESID 41 (A): HA 4.474 4.474 4.913 -0.439 RESID 41 (A): CA 52.263 52.263 50.972 1.291 RESID 41 (A): CB 19.155 19.155 19.965 -0.809 RESID 41 (A): H 8.897 8.897 8.327 0.570 RESID 42 (V): N 125.194 125.194 120.018 5.176 RESID 42 (V): HA 4.434 4.434 4.280 0.154 RESID 42 (V): CA 60.771 60.771 61.422 -0.651 RESID 42 (V): CB 33.599 33.599 33.065 0.534 RESID 42 (V): H 7.847 7.847 7.908 -0.061 RESID 43 (H): N 118.938 118.938 123.768 -4.830 RESID 43 (H): HA 5.566 5.566 4.910 0.656 RESID 43 (H): CA 53.931 53.931 55.198 -1.267 RESID 43 (H): CB 37.649 37.649 31.851 5.798 RESID 43 (H): H 8.644 8.644 8.361 0.283 RESID 44 (R): N 122.301 122.301 121.283 1.018 RESID 44 (R): HA 3.970 3.970 4.362 -0.392 RESID 44 (R): CA 58.580 58.580 55.855 2.725 RESID 44 (R): H 8.828 8.828 8.708 0.120 RESID 45 (E): N 126.010 126.010 122.011 3.999 RESID 45 (E): HA 4.417 4.417 4.029 0.388 RESID 45 (E): CA 59.945 59.945 59.500 0.445 RESID 45 (E): CB 29.981 29.981 29.695 0.286 RESID 45 (E): H 7.895 7.895 8.877 -0.982 RESID 46 (E): N 118.177 118.177 119.153 -0.976 RESID 46 (E): HA 4.269 4.269 4.167 0.102 RESID 46 (E): CA 58.726 58.726 59.356 -0.630 RESID 46 (E): CB 27.085 27.085 29.399 -2.314 RESID 46 (E): H 10.765 10.765 8.511 2.254 RESID 47 (I): N 122.543 122.543 119.105 3.438 RESID 47 (I): HA 3.796 3.796 3.873 -0.077 RESID 47 (I): CA 61.102 61.102 62.992 -1.890 RESID 47 (I): CB 35.713 35.713 37.654 -1.941 RESID 47 (I): H 7.197 7.197 7.495 -0.298 RESID 48 (Y): N 122.234 122.234 121.756 0.478 RESID 48 (Y): HA 3.655 3.655 3.987 -0.332 RESID 48 (Y): CA 62.312 62.312 62.118 0.194 RESID 48 (Y): CB 39.249 39.249 38.301 0.948 RESID 48 (Y): H 8.134 8.134 8.441 -0.307 RESID 49 (Q): N 115.293 115.293 115.888 -0.595 RESID 49 (Q): HA 3.856 3.856 3.999 -0.143 RESID 49 (Q): CA 58.599 58.599 58.226 0.373 RESID 49 (Q): CB 28.265 28.265 28.425 -0.160 RESID 49 (Q): H 8.658 8.658 7.883 0.775 RESID 50 (R): N 120.188 120.188 117.964 2.224 RESID 50 (R): HA 3.983 3.983 4.143 -0.160 RESID 50 (R): CA 59.219 59.219 57.775 1.444 RESID 50 (R): CB 30.367 30.367 30.005 0.362 RESID 50 (R): H 7.135 7.135 7.554 -0.419 RESID 51 (I): N 120.791 120.791 119.518 1.273 RESID 51 (I): HA 3.628 3.628 3.957 -0.329 RESID 51 (I): CA 64.528 64.528 63.143 1.385 RESID 51 (I): CB 38.019 38.019 38.474 -0.454 RESID 51 (I): H 7.897 7.897 7.382 0.515 RESID 52 (Q): N 118.963 118.963 117.967 0.996 RESID 52 (Q): HA 3.808 3.808 4.052 -0.244 RESID 52 (Q): CA 57.546 57.546 56.026 1.520 RESID 52 (Q): CB 28.215 28.215 27.159 1.056 RESID 52 (Q): H 7.915 7.915 7.704 0.211 RESID 53 (A): N 120.242 120.242 120.692 -0.450 RESID 53 (A): HA 4.190 4.190 4.226 -0.036 RESID 53 (A): CA 53.069 53.069 52.596 0.473 RESID 53 (A): CB 18.757 18.757 18.852 -0.095 RESID 53 (A): H 7.558 7.558 7.708 -0.150 RESID 54 (G): N 105.982 105.982 105.206 0.776 RESID 54 (G): CA 45.670 45.670 44.797 0.873 RESID 54 (G): H 7.714 7.714 7.449 0.265 RESID 55 (L): N 120.632 120.632 117.422 3.210 RESID 55 (L): HA 4.320 4.320 4.691 -0.371 RESID 55 (L): CA 55.352 55.352 55.157 0.195 RESID 55 (L): CB 42.303 42.303 43.063 -0.760 RESID 55 (L): H 7.725 7.725 7.823 -0.098 RESID 56 (T): N 113.330 113.330 113.360 -0.030 RESID 56 (T): HA 4.258 4.258 4.089 0.169 RESID 56 (T): CA 61.410 61.410 63.548 -2.138 RESID 56 (T): CB 70.101 70.101 68.776 1.325 RESID 56 (T): H 7.902 7.902 8.065 -0.163 RESID 57 (A): N 127.054 127.054 123.576 3.478 RESID 57 (A): HA 4.475 4.475 4.632 -0.157 RESID 57 (A): CA 50.560 50.560 50.683 -0.123 RESID 57 (A): CB 18.502 18.502 19.309 -0.807 RESID 57 (A): H 8.050 8.050 7.832 0.218 RESID 58 (P): HA 4.269 4.269 4.314 -0.045 RESID 58 (P): CA 63.723 63.723 62.886 0.836 RESID 58 (P): CB 31.907 31.907 32.389 -0.482 N HA C CA CB H RESID 3 (I): 9.622 0.603 ----- -0.447 -0.929 2.401 RESID 4 (L): 0.107 0.206 ----- -1.383 2.171 0.705 RESID 5 (T): -0.169 0.894 ----- -0.924 0.533 1.201 RESID 6 (R): -0.181 0.104 ----- 0.204 5.934 0.897 RESID 7 (K): 4.315 0.438 ----- -0.824 -0.293 0.184 RESID 8 (V): -0.501 -0.714 ----- 2.571 0.619 -0.870 RESID 9 (G): 1.083 ----- ----- -0.297 ----- 0.014 RESID 10 (E): -1.397 0.171 ----- 0.701 1.571 0.376 RESID 11 (S): -0.651 0.544 ----- 0.965 0.453 0.320 RESID 12 (I): 5.079 -0.157 ----- -0.198 0.129 0.423 RESID 13 (N): 6.483 -0.153 ----- 0.928 -0.260 0.905 RESID 14 (I): 3.249 -0.051 ----- 0.112 -3.237 0.064 RESID 15 (G): 3.055 ----- ----- -0.076 ----- 0.441 RESID 16 (D): -1.882 0.222 ----- 1.068 0.920 0.381 RESID 17 (D): -4.149 -0.095 ----- 0.154 -1.129 0.133 RESID 18 (I): -1.507 0.018 ----- -0.118 -2.133 -0.494 RESID 19 (T): 1.810 0.113 ----- -0.656 -0.636 0.037 RESID 20 (I): 1.500 0.062 ----- -0.577 -1.671 -0.140 RESID 21 (T): 3.789 -0.095 ----- 0.120 -0.211 0.555 RESID 22 (I): -0.896 -0.458 ----- 0.819 -4.292 -0.324 RESID 23 (L): 0.731 0.310 ----- -0.158 0.395 0.438 RESID 24 (G): -0.531 ----- ----- 1.131 ----- -0.057 RESID 25 (V): 4.052 -0.031 ----- 2.538 0.027 0.253 RESID 26 (S): 3.157 -0.040 ----- -3.646 0.161 -0.222 RESID 27 (G): 3.183 ----- ----- 1.869 ----- 0.771 RESID 28 (Q): 1.541 0.014 ----- -1.373 0.592 0.072 RESID 29 (Q): -1.642 0.229 ----- -0.331 1.264 0.434 RESID 30 (V): 2.243 0.274 ----- -0.429 -0.005 0.788 RESID 31 (R): 0.514 0.006 ----- 0.110 0.294 0.086 RESID 32 (I): 4.622 -0.241 ----- 0.341 -1.097 0.685 RESID 33 (G): 1.727 ----- ----- 0.847 ----- 0.234 RESID 34 (I): 5.183 0.080 ----- 0.561 -1.395 1.439 RESID 35 (N): 5.401 0.106 ----- -0.531 -0.797 0.206 RESID 36 (A): -2.422 -0.142 ----- -0.193 -1.137 0.032 RESID 37 (P): ----- -0.161 ----- 0.639 0.230 ----- RESID 38 (K): 0.523 -0.290 ----- 1.243 0.220 0.077 RESID 39 (D): -4.893 -0.125 ----- -0.687 -1.265 -0.105 RESID 40 (V): 8.048 -0.488 ----- 2.340 -3.447 0.580 RESID 41 (A): 9.355 -0.439 ----- 1.291 -0.809 0.570 RESID 42 (V): 5.176 0.154 ----- -0.651 0.534 -0.061 RESID 43 (H): -4.830 0.656 ----- -1.267 5.798 0.283 RESID 44 (R): 1.018 -0.392 ----- 2.725 ----- 0.120 RESID 45 (E): 3.999 0.388 ----- 0.445 0.286 -0.982 RESID 46 (E): -0.976 0.102 ----- -0.630 -2.314 2.254 RESID 47 (I): 3.438 -0.077 ----- -1.890 -1.941 -0.298 RESID 48 (Y): 0.478 -0.332 ----- 0.194 0.948 -0.307 RESID 49 (Q): -0.595 -0.143 ----- 0.373 -0.160 0.775 RESID 50 (R): 2.224 -0.160 ----- 1.444 0.362 -0.419 RESID 51 (I): 1.273 -0.329 ----- 1.385 -0.454 0.515 RESID 52 (Q): 0.996 -0.244 ----- 1.520 1.056 0.211 RESID 53 (A): -0.450 -0.036 ----- 0.473 -0.095 -0.150 RESID 54 (G): 0.776 ----- ----- 0.873 ----- 0.265 RESID 55 (L): 3.210 -0.371 ----- 0.195 -0.760 -0.098 RESID 56 (T): -0.030 0.169 ----- -2.138 1.325 -0.163 RESID 57 (A): 3.478 -0.157 ----- -0.123 -0.807 0.218 RESID 58 (P): ----- -0.045 ----- 0.836 -0.482 ----- DATA CS_STAT_INFO N RMS: 3.494 ppm Count: 55 Average Difference: -1.581 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 63 Average Difference: -0.016 +/- 0.341 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: 1.186 ppm Count: 57 Average Difference: -0.216 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 50 Average Difference: 0.164 +/- 1.791 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 55 Average Difference: -0.274 +/- 0.614 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.131 124.131 125.332 -1.201 RESID 2 (L): HA 4.628 4.628 5.128 -0.500 RESID 2 (L): CA 54.587 54.587 53.842 0.745 RESID 2 (L): CB 42.584 42.584 45.046 -2.462 RESID 2 (L): H 8.398 8.398 8.900 -0.502 RESID 3 (I): N 130.553 130.553 121.022 9.531 RESID 3 (I): HA 5.008 5.008 4.404 0.604 RESID 3 (I): CA 60.327 60.327 60.821 -0.494 RESID 3 (I): CB 38.133 38.133 38.963 -0.830 RESID 3 (I): H 10.460 10.460 8.096 2.364 RESID 4 (L): N 125.358 125.358 126.793 -1.435 RESID 4 (L): HA 4.963 4.963 4.798 0.165 RESID 4 (L): CA 52.865 52.865 53.919 -1.054 RESID 4 (L): CB 46.677 46.677 44.319 2.358 RESID 4 (L): H 8.905 8.905 8.289 0.616 RESID 5 (T): N 116.751 116.751 117.379 -0.628 RESID 5 (T): HA 5.488 5.488 4.679 0.809 RESID 5 (T): CA 60.717 60.717 61.737 -1.020 RESID 5 (T): CB 69.781 69.781 69.805 -0.024 RESID 5 (T): H 9.479 9.479 8.250 1.229 RESID 6 (R): N 124.665 124.665 123.373 1.292 RESID 6 (R): HA 4.989 4.989 4.933 0.056 RESID 6 (R): CA 55.266 55.266 54.788 0.478 RESID 6 (R): CB 38.593 38.593 33.721 4.872 RESID 6 (R): H 9.293 9.293 8.438 0.855 RESID 7 (K): N 123.257 123.257 119.079 4.178 RESID 7 (K): HA 5.102 5.102 4.661 0.441 RESID 7 (K): CA 54.238 54.238 55.051 -0.813 RESID 7 (K): CB 34.302 34.302 34.710 -0.408 RESID 7 (K): H 9.412 9.412 9.108 0.304 RESID 8 (V): N 118.052 118.052 118.683 -0.631 RESID 8 (V): HA 3.277 3.277 4.078 -0.801 RESID 8 (V): CA 65.940 65.940 63.291 2.649 RESID 8 (V): CB 31.648 31.648 30.810 0.838 RESID 8 (V): H 7.480 7.480 8.349 -0.869 RESID 9 (G): N 115.983 115.983 114.997 0.986 RESID 9 (G): CA 44.555 44.555 44.812 -0.258 RESID 9 (G): H 9.192 9.192 9.289 -0.097 RESID 10 (E): N 119.194 119.194 119.333 -0.139 RESID 10 (E): HA 4.886 4.886 4.802 0.084 RESID 10 (E): CA 55.870 55.870 54.694 1.176 RESID 10 (E): CB 33.038 33.038 32.375 0.663 RESID 10 (E): H 8.294 8.294 8.022 0.272 RESID 11 (S): N 112.576 112.576 112.819 -0.243 RESID 11 (S): HA 5.875 5.875 5.256 0.619 RESID 11 (S): CA 58.033 58.033 57.489 0.544 RESID 11 (S): CB 67.006 67.006 66.436 0.569 RESID 11 (S): H 8.651 8.651 8.416 0.235 RESID 12 (I): N 124.514 124.514 120.097 4.417 RESID 12 (I): HA 4.383 4.383 4.512 -0.129 RESID 12 (I): CA 60.041 60.041 60.221 -0.180 RESID 12 (I): CB 42.818 42.818 42.737 0.081 RESID 12 (I): H 9.266 9.266 8.704 0.562 RESID 13 (N): N 126.280 126.280 120.299 5.981 RESID 13 (N): HA 4.991 4.991 5.067 -0.076 RESID 13 (N): CA 53.546 53.546 52.543 1.003 RESID 13 (N): CB 41.558 41.558 41.628 -0.070 RESID 13 (N): H 9.360 9.360 8.461 0.899 RESID 14 (I): N 123.986 123.986 120.783 3.203 RESID 14 (I): HA 4.439 4.439 4.489 -0.050 RESID 14 (I): CA 60.646 60.646 60.584 0.062 RESID 14 (I): CB 38.509 38.509 41.671 -3.162 RESID 14 (I): H 8.425 8.425 8.443 -0.018 RESID 15 (G): N 115.388 115.388 112.708 2.680 RESID 15 (G): CA 46.004 46.004 46.140 -0.136 RESID 15 (G): H 9.067 9.067 8.640 0.427 RESID 16 (D): N 120.794 120.794 122.696 -1.902 RESID 16 (D): HA 4.958 4.958 4.738 0.220 RESID 16 (D): CA 55.353 55.353 54.295 1.058 RESID 16 (D): CB 42.388 42.388 41.462 0.926 RESID 16 (D): H 8.760 8.760 8.379 0.381 RESID 17 (D): N 115.630 115.630 119.763 -4.133 RESID 17 (D): HA 4.748 4.748 4.846 -0.098 RESID 17 (D): CA 54.200 54.200 54.044 0.156 RESID 17 (D): CB 42.610 42.610 43.757 -1.147 RESID 17 (D): H 8.159 8.159 8.015 0.144 RESID 18 (I): N 118.662 118.662 120.215 -1.553 RESID 18 (I): HA 5.229 5.229 5.248 -0.019 RESID 18 (I): CA 60.093 60.093 60.245 -0.152 RESID 18 (I): CB 39.842 39.842 41.984 -2.142 RESID 18 (I): H 7.168 7.168 7.682 -0.514 RESID 19 (T): N 122.951 122.951 121.161 1.790 RESID 19 (T): HA 5.125 5.125 4.998 0.127 RESID 19 (T): CA 60.957 60.957 61.677 -0.720 RESID 19 (T): CB 71.814 71.814 72.544 -0.730 RESID 19 (T): H 8.929 8.929 8.786 0.143 RESID 20 (I): N 123.522 123.522 122.176 1.346 RESID 20 (I): HA 4.929 4.929 4.970 -0.041 RESID 20 (I): CA 58.829 58.829 59.303 -0.474 RESID 20 (I): CB 40.386 40.386 41.751 -1.365 RESID 20 (I): H 8.933 8.933 9.187 -0.254 RESID 21 (T): N 123.651 123.651 120.723 2.928 RESID 21 (T): HA 4.830 4.830 4.965 -0.135 RESID 21 (T): CA 61.581 61.581 61.844 -0.264 RESID 21 (T): CB 72.037 72.037 72.344 -0.307 RESID 21 (T): H 9.395 9.395 8.907 0.488 RESID 22 (I): N 125.699 125.699 126.578 -0.879 RESID 22 (I): HA 4.061 4.061 4.592 -0.531 RESID 22 (I): CA 59.160 59.160 58.202 0.958 RESID 22 (I): CB 33.845 33.845 38.207 -4.362 RESID 22 (I): H 8.108 8.108 8.455 -0.347 RESID 23 (L): N 129.578 129.578 128.674 0.904 RESID 23 (L): HA 4.594 4.594 4.315 0.279 RESID 23 (L): CA 56.030 56.030 56.054 -0.024 RESID 23 (L): CB 42.217 42.217 41.763 0.454 RESID 23 (L): H 8.756 8.756 8.372 0.384 RESID 24 (G): N 104.272 104.272 104.652 -0.380 RESID 24 (G): CA 45.970 45.970 44.905 1.065 RESID 24 (G): H 7.514 7.514 7.607 -0.093 RESID 25 (V): N 120.134 120.134 115.957 4.177 RESID 25 (V): HA 4.647 4.647 4.911 -0.264 RESID 25 (V): CA 61.531 61.531 58.614 2.917 RESID 25 (V): CB 35.904 35.904 35.831 0.073 RESID 25 (V): H 8.395 8.395 8.285 0.110 RESID 26 (S): N 121.285 121.285 117.646 3.639 RESID 26 (S): HA 4.603 4.603 4.662 -0.059 RESID 26 (S): CA 54.493 54.493 57.902 -3.409 RESID 26 (S): CB 63.660 63.660 63.648 0.012 RESID 26 (S): H 8.572 8.572 8.736 -0.164 RESID 27 (G): N 118.284 118.284 117.349 0.935 RESID 27 (G): CA 47.497 47.497 46.450 1.047 RESID 27 (G): H 9.023 9.023 8.674 0.349 RESID 28 (Q): N 124.451 124.451 123.110 1.341 RESID 28 (Q): HA 4.279 4.279 4.514 -0.235 RESID 28 (Q): CA 55.059 55.059 55.471 -0.412 RESID 28 (Q): CB 29.318 29.318 29.549 -0.231 RESID 28 (Q): H 8.677 8.677 8.483 0.194 RESID 29 (Q): N 117.498 117.498 120.656 -3.158 RESID 29 (Q): HA 4.634 4.634 4.401 0.233 RESID 29 (Q): CA 55.294 55.294 56.363 -1.069 RESID 29 (Q): CB 31.664 31.664 29.913 1.752 RESID 29 (Q): H 8.008 8.008 7.745 0.263 RESID 30 (V): N 124.525 124.525 122.747 1.778 RESID 30 (V): HA 4.529 4.529 4.504 0.025 RESID 30 (V): CA 60.568 60.568 61.120 -0.552 RESID 30 (V): CB 34.606 34.606 33.940 0.666 RESID 30 (V): H 9.147 9.147 8.437 0.710 RESID 31 (R): N 128.593 128.593 128.897 -0.304 RESID 31 (R): HA 4.637 4.637 4.442 0.195 RESID 31 (R): CA 55.501 55.501 55.847 -0.346 RESID 31 (R): CB 31.889 31.889 31.201 0.688 RESID 31 (R): H 8.690 8.690 8.692 -0.002 RESID 32 (I): N 127.666 127.666 123.406 4.260 RESID 32 (I): HA 4.613 4.613 4.918 -0.305 RESID 32 (I): CA 59.838 59.838 59.412 0.426 RESID 32 (I): CB 41.183 41.183 42.254 -1.071 RESID 32 (I): H 9.114 9.114 8.377 0.737 RESID 33 (G): N 112.830 112.830 111.185 1.645 RESID 33 (G): CA 44.730 44.730 43.853 0.877 RESID 33 (G): H 9.177 9.177 8.982 0.195 RESID 34 (I): N 125.226 125.226 120.244 4.982 RESID 34 (I): HA 4.803 4.803 4.786 0.017 RESID 34 (I): CA 61.001 61.001 60.373 0.627 RESID 34 (I): CB 41.080 41.080 42.506 -1.426 RESID 34 (I): H 9.637 9.637 8.202 1.435 RESID 35 (N): N 129.590 129.590 124.172 5.418 RESID 35 (N): HA 5.094 5.094 4.987 0.107 RESID 35 (N): CA 52.185 52.185 52.745 -0.560 RESID 35 (N): CB 40.108 40.108 40.895 -0.787 RESID 35 (N): H 9.029 9.029 8.792 0.237 RESID 36 (A): N 125.688 125.688 128.097 -2.409 RESID 36 (A): HA 5.063 5.063 5.233 -0.170 RESID 36 (A): CA 49.365 49.365 49.553 -0.188 RESID 36 (A): CB 19.873 19.873 20.998 -1.125 RESID 36 (A): H 8.208 8.208 8.175 0.033 RESID 37 (P): HA 4.415 4.415 4.580 -0.165 RESID 37 (P): CA 62.916 62.916 62.258 0.658 RESID 37 (P): CB 32.477 32.477 32.272 0.206 RESID 38 (K): N 121.103 121.103 120.535 0.568 RESID 38 (K): HA 3.825 3.825 4.174 -0.349 RESID 38 (K): CA 58.927 58.927 57.592 1.335 RESID 38 (K): CB 32.014 32.014 31.894 0.120 RESID 38 (K): H 8.550 8.550 8.537 0.013 RESID 39 (D): N 113.829 113.829 119.181 -5.352 RESID 39 (D): HA 4.374 4.374 4.492 -0.118 RESID 39 (D): CA 54.078 54.078 55.140 -1.062 RESID 39 (D): CB 39.822 39.822 40.965 -1.143 RESID 39 (D): H 8.143 8.143 8.429 -0.286 RESID 40 (V): N 122.624 122.624 114.673 7.951 RESID 40 (V): HA 3.980 3.980 4.462 -0.482 RESID 40 (V): CA 62.040 62.040 59.759 2.281 RESID 40 (V): CB 31.928 31.928 35.110 -3.182 RESID 40 (V): H 8.020 8.020 7.375 0.645 RESID 41 (A): N 133.718 133.718 124.435 9.283 RESID 41 (A): HA 4.474 4.474 4.893 -0.419 RESID 41 (A): CA 52.263 52.263 51.111 1.151 RESID 41 (A): CB 19.155 19.155 20.254 -1.099 RESID 41 (A): H 8.897 8.897 8.297 0.600 RESID 42 (V): N 125.194 125.194 119.932 5.262 RESID 42 (V): HA 4.434 4.434 4.278 0.156 RESID 42 (V): CA 60.771 60.771 61.604 -0.833 RESID 42 (V): CB 33.599 33.599 33.205 0.394 RESID 42 (V): H 7.847 7.847 7.829 0.018 RESID 43 (H): N 118.938 118.938 124.126 -5.188 RESID 43 (H): HA 5.566 5.566 4.975 0.591 RESID 43 (H): CA 53.931 53.931 55.221 -1.290 RESID 43 (H): CB 37.649 37.649 31.735 5.914 RESID 43 (H): H 8.644 8.644 8.307 0.337 RESID 44 (R): N 122.301 122.301 121.230 1.071 RESID 44 (R): HA 3.970 3.970 4.382 -0.412 RESID 44 (R): CA 58.580 58.580 55.752 2.828 RESID 44 (R): H 8.828 8.828 8.712 0.116 RESID 45 (E): N 126.010 126.010 122.240 3.770 RESID 45 (E): HA 4.417 4.417 4.012 0.405 RESID 45 (E): CA 59.945 59.945 59.702 0.243 RESID 45 (E): CB 29.981 29.981 29.651 0.330 RESID 45 (E): H 7.895 7.895 8.873 -0.978 RESID 46 (E): N 118.177 118.177 117.991 0.186 RESID 46 (E): HA 4.269 4.269 4.142 0.127 RESID 46 (E): CA 58.726 58.726 59.116 -0.390 RESID 46 (E): CB 27.085 27.085 29.476 -2.391 RESID 46 (E): H 10.765 10.765 8.682 2.083 RESID 47 (I): N 122.543 122.543 118.010 4.533 RESID 47 (I): HA 3.796 3.796 3.990 -0.194 RESID 47 (I): CA 61.102 61.102 61.069 0.033 RESID 47 (I): CB 35.713 35.713 37.158 -1.445 RESID 47 (I): H 7.197 7.197 7.555 -0.358 RESID 48 (Y): N 122.234 122.234 122.426 -0.192 RESID 48 (Y): HA 3.655 3.655 3.976 -0.321 RESID 48 (Y): CA 62.312 62.312 61.781 0.531 RESID 48 (Y): CB 39.249 39.249 38.178 1.071 RESID 48 (Y): H 8.134 8.134 8.604 -0.470 RESID 49 (Q): N 115.293 115.293 115.807 -0.514 RESID 49 (Q): HA 3.856 3.856 4.034 -0.178 RESID 49 (Q): CA 58.599 58.599 58.078 0.521 RESID 49 (Q): CB 28.265 28.265 28.413 -0.148 RESID 49 (Q): H 8.658 8.658 8.034 0.624 RESID 50 (R): N 120.188 120.188 118.337 1.851 RESID 50 (R): HA 3.983 3.983 4.176 -0.193 RESID 50 (R): CA 59.219 59.219 57.439 1.780 RESID 50 (R): CB 30.367 30.367 30.234 0.133 RESID 50 (R): H 7.135 7.135 7.735 -0.600 RESID 51 (I): N 120.791 120.791 118.286 2.505 RESID 51 (I): HA 3.628 3.628 3.811 -0.183 RESID 51 (I): CA 64.528 64.528 62.966 1.562 RESID 51 (I): CB 38.019 38.019 37.230 0.789 RESID 51 (I): H 7.897 7.897 7.301 0.596 RESID 52 (Q): N 118.963 118.963 116.471 2.492 RESID 52 (Q): HA 3.808 3.808 4.291 -0.483 RESID 52 (Q): CA 57.546 57.546 55.421 2.125 RESID 52 (Q): CB 28.215 28.215 29.334 -1.119 RESID 52 (Q): H 7.915 7.915 7.467 0.448 RESID 53 (A): N 120.242 120.242 119.844 0.398 RESID 53 (A): HA 4.190 4.190 4.605 -0.415 RESID 53 (A): CA 53.069 53.069 52.367 0.702 RESID 53 (A): CB 18.757 18.757 20.746 -1.989 RESID 53 (A): H 7.558 7.558 7.782 -0.224 RESID 54 (G): N 105.982 105.982 106.542 -0.560 RESID 54 (G): CA 45.670 45.670 45.506 0.164 RESID 54 (G): H 7.714 7.714 7.962 -0.248 RESID 55 (L): N 120.632 120.632 119.016 1.616 RESID 55 (L): HA 4.320 4.320 4.015 0.305 RESID 55 (L): CA 55.352 55.352 55.714 -0.362 RESID 55 (L): CB 42.303 42.303 41.339 0.964 RESID 55 (L): H 7.725 7.725 8.318 -0.593 RESID 56 (T): N 113.330 113.330 110.744 2.586 RESID 56 (T): HA 4.258 4.258 4.369 -0.111 RESID 56 (T): CA 61.410 61.410 62.277 -0.867 RESID 56 (T): CB 70.101 70.101 69.688 0.413 RESID 56 (T): H 7.902 7.902 8.005 -0.103 RESID 57 (A): N 127.054 127.054 123.842 3.212 RESID 57 (A): HA 4.475 4.475 4.646 -0.172 RESID 57 (A): CA 50.560 50.560 50.895 -0.335 RESID 57 (A): CB 18.502 18.502 20.082 -1.580 RESID 57 (A): H 8.050 8.050 7.603 0.447 RESID 58 (P): HA 4.269 4.269 4.233 0.036 RESID 58 (P): CA 63.723 63.723 63.898 -0.175 RESID 58 (P): CB 31.907 31.907 32.180 -0.273 N HA C CA CB H RESID 3 (I): 9.531 0.604 ----- -0.494 -0.830 2.364 RESID 4 (L): -1.435 0.165 ----- -1.054 2.358 0.616 RESID 5 (T): -0.628 0.809 ----- -1.020 -0.024 1.229 RESID 6 (R): 1.292 0.056 ----- 0.478 4.872 0.855 RESID 7 (K): 4.178 0.441 ----- -0.813 -0.408 0.304 RESID 8 (V): -0.631 -0.801 ----- 2.649 0.838 -0.869 RESID 9 (G): 0.986 ----- ----- -0.258 ----- -0.097 RESID 10 (E): -0.139 0.084 ----- 1.176 0.663 0.272 RESID 11 (S): -0.243 0.619 ----- 0.544 0.569 0.235 RESID 12 (I): 4.417 -0.129 ----- -0.180 0.081 0.562 RESID 13 (N): 5.981 -0.076 ----- 1.003 -0.070 0.899 RESID 14 (I): 3.203 -0.050 ----- 0.062 -3.162 -0.018 RESID 15 (G): 2.680 ----- ----- -0.136 ----- 0.427 RESID 16 (D): -1.902 0.220 ----- 1.058 0.926 0.381 RESID 17 (D): -4.133 -0.098 ----- 0.156 -1.147 0.144 RESID 18 (I): -1.553 -0.019 ----- -0.152 -2.142 -0.514 RESID 19 (T): 1.790 0.127 ----- -0.720 -0.730 0.143 RESID 20 (I): 1.346 -0.041 ----- -0.474 -1.365 -0.254 RESID 21 (T): 2.928 -0.135 ----- -0.264 -0.307 0.488 RESID 22 (I): -0.879 -0.531 ----- 0.958 -4.362 -0.347 RESID 23 (L): 0.904 0.279 ----- -0.024 0.454 0.384 RESID 24 (G): -0.380 ----- ----- 1.065 ----- -0.093 RESID 25 (V): 4.177 -0.264 ----- 2.917 0.073 0.110 RESID 26 (S): 3.639 -0.059 ----- -3.409 0.012 -0.164 RESID 27 (G): 0.935 ----- ----- 1.047 ----- 0.349 RESID 28 (Q): 1.341 -0.235 ----- -0.412 -0.231 0.194 RESID 29 (Q): -3.158 0.233 ----- -1.069 1.752 0.263 RESID 30 (V): 1.778 0.025 ----- -0.552 0.666 0.710 RESID 31 (R): -0.304 0.195 ----- -0.346 0.688 -0.002 RESID 32 (I): 4.260 -0.305 ----- 0.426 -1.071 0.737 RESID 33 (G): 1.645 ----- ----- 0.877 ----- 0.195 RESID 34 (I): 4.982 0.017 ----- 0.627 -1.426 1.435 RESID 35 (N): 5.418 0.107 ----- -0.560 -0.787 0.237 RESID 36 (A): -2.409 -0.170 ----- -0.188 -1.125 0.033 RESID 37 (P): ----- -0.165 ----- 0.658 0.206 ----- RESID 38 (K): 0.568 -0.349 ----- 1.335 0.120 0.013 RESID 39 (D): -5.352 -0.118 ----- -1.062 -1.143 -0.286 RESID 40 (V): 7.951 -0.482 ----- 2.281 -3.182 0.645 RESID 41 (A): 9.283 -0.419 ----- 1.151 -1.099 0.600 RESID 42 (V): 5.262 0.156 ----- -0.833 0.394 0.018 RESID 43 (H): -5.188 0.591 ----- -1.290 5.914 0.337 RESID 44 (R): 1.071 -0.412 ----- 2.828 ----- 0.116 RESID 45 (E): 3.770 0.405 ----- 0.243 0.330 -0.978 RESID 46 (E): 0.186 0.127 ----- -0.390 -2.391 2.083 RESID 47 (I): 4.533 -0.194 ----- 0.033 -1.445 -0.358 RESID 48 (Y): -0.192 -0.321 ----- 0.531 1.071 -0.470 RESID 49 (Q): -0.514 -0.178 ----- 0.521 -0.148 0.624 RESID 50 (R): 1.851 -0.193 ----- 1.780 0.133 -0.600 RESID 51 (I): 2.505 -0.183 ----- 1.562 0.789 0.596 RESID 52 (Q): 2.492 -0.483 ----- 2.125 -1.119 0.448 RESID 53 (A): 0.398 -0.415 ----- 0.702 -1.989 -0.224 RESID 54 (G): -0.560 ----- ----- 0.164 ----- -0.248 RESID 55 (L): 1.616 0.305 ----- -0.362 0.964 -0.593 RESID 56 (T): 2.586 -0.111 ----- -0.867 0.413 -0.103 RESID 57 (A): 3.212 -0.172 ----- -0.335 -1.580 0.447 RESID 58 (P): ----- 0.036 ----- -0.175 -0.273 ----- DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 55 Average Difference: -1.525 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 63 Average Difference: 0.013 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 57 Average Difference: -0.250 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 50 Average Difference: 0.235 +/- 1.743 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 55 Average Difference: -0.232 +/- 0.622 ppm