For BMRB entry 19147: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.805 0.109 RESID 14 (L): HA 4.914 4.914 4.383 0.531 RESID 14 (L): C 176.963 176.963 177.129 -0.166 RESID 14 (L): CA 54.055 54.055 54.753 -0.698 RESID 14 (L): CB 44.013 44.013 42.478 1.535 RESID 14 (L): H 8.089 8.089 7.780 0.309 RESID 15 (K): N 121.013 121.013 121.858 -0.845 RESID 15 (K): HA 4.323 4.323 4.366 -0.043 RESID 15 (K): C 174.711 174.711 175.457 -0.746 RESID 15 (K): CA 53.956 53.956 54.793 -0.837 RESID 15 (K): CB 35.171 35.171 33.865 1.306 RESID 15 (K): H 8.548 8.548 8.861 -0.312 RESID 16 (A): N 124.835 124.835 129.551 -4.716 RESID 16 (A): HA 4.424 4.424 4.638 -0.214 RESID 16 (A): C 176.513 176.513 177.489 -0.976 RESID 16 (A): CA 50.701 50.701 51.336 -0.635 RESID 16 (A): CB 19.404 19.404 19.052 0.352 RESID 16 (A): H 8.119 8.119 8.435 -0.316 RESID 17 (C): N 125.963 125.963 122.891 3.072 RESID 17 (C): HA 4.530 4.530 4.228 0.302 RESID 17 (C): C 179.428 179.428 177.185 2.243 RESID 17 (C): CA 59.687 59.687 58.943 0.744 RESID 17 (C): CB 31.087 31.087 29.512 1.575 RESID 17 (C): H 9.517 9.517 8.077 1.440 RESID 18 (I): N 124.917 124.917 120.922 3.995 RESID 18 (I): HA 4.039 4.039 4.150 -0.111 RESID 18 (I): C 175.825 175.825 175.807 0.018 RESID 18 (I): CA 62.353 62.353 63.029 -0.676 RESID 18 (I): CB 37.671 37.671 37.515 0.156 RESID 18 (I): H 7.244 7.244 8.484 -1.240 RESID 19 (R): N 124.247 124.247 123.197 1.050 RESID 19 (R): HA 4.235 4.235 4.256 -0.021 RESID 19 (R): C 177.413 177.413 176.919 0.494 RESID 19 (R): CA 57.820 57.820 58.295 -0.475 RESID 19 (R): CB 31.496 31.496 30.557 0.939 RESID 19 (R): H 9.392 9.392 8.533 0.859 RESID 20 (C): N 118.959 118.959 115.431 3.528 RESID 20 (C): HA 4.933 4.933 4.889 0.044 RESID 20 (C): C 178.409 178.409 173.756 4.653 RESID 20 (C): CA 58.663 58.663 57.273 1.390 RESID 20 (C): CB 32.067 32.067 29.265 2.802 RESID 20 (C): H 8.541 8.541 8.034 0.507 RESID 21 (N): N 120.450 120.450 119.514 0.936 RESID 21 (N): HA 4.422 4.422 4.525 -0.103 RESID 21 (N): C 174.237 174.237 174.041 0.196 RESID 21 (N): CA 55.172 55.172 54.284 0.888 RESID 21 (N): CB 38.545 38.545 37.156 1.389 RESID 21 (N): H 8.533 8.533 7.835 0.698 RESID 22 (S): N 119.717 119.717 115.119 4.598 RESID 22 (S): HA 4.643 4.643 4.728 -0.085 RESID 22 (S): CA 58.269 58.269 56.504 1.765 RESID 22 (S): CB 61.998 61.998 64.941 -2.943 RESID 22 (S): H 8.742 8.742 8.248 0.494 RESID 23 (P): HA 4.375 4.375 4.477 -0.102 RESID 23 (P): CA 64.211 64.211 62.851 1.360 RESID 23 (P): CB 31.883 31.883 30.290 1.593 RESID 24 (A): N 126.670 126.670 128.425 -1.755 RESID 24 (A): HA 4.756 4.756 4.626 0.130 RESID 24 (A): C 176.157 176.157 176.278 -0.121 RESID 24 (A): CA 49.817 49.817 50.189 -0.372 RESID 24 (A): CB 19.920 19.920 21.526 -1.606 RESID 24 (A): H 8.732 8.732 8.886 -0.154 RESID 25 (K): N 122.456 122.456 126.701 -4.245 RESID 25 (K): HA 4.260 4.260 4.088 0.172 RESID 25 (K): C 175.612 175.612 175.164 0.448 RESID 25 (K): CA 56.269 56.269 55.534 0.735 RESID 25 (K): CB 32.912 32.912 31.899 1.013 RESID 25 (K): H 8.045 8.045 8.197 -0.152 RESID 26 (Y): N 128.452 128.452 130.214 -1.762 RESID 26 (Y): HA 5.275 5.275 4.787 0.488 RESID 26 (Y): C 173.550 173.550 175.317 -1.767 RESID 26 (Y): CA 54.572 54.572 56.399 -1.827 RESID 26 (Y): CB 40.463 40.463 39.259 1.204 RESID 26 (Y): H 8.734 8.734 8.139 0.595 RESID 27 (D): N 129.563 129.563 128.982 0.581 RESID 27 (D): HA 4.525 4.525 4.777 -0.252 RESID 27 (D): C 175.920 175.920 175.936 -0.016 RESID 27 (D): CA 51.470 51.470 52.858 -1.388 RESID 27 (D): CB 42.426 42.426 42.334 0.092 RESID 27 (D): H 8.714 8.714 9.022 -0.308 RESID 28 (C): N 122.534 122.534 123.690 -1.156 RESID 28 (C): HA 3.753 3.753 4.120 -0.367 RESID 28 (C): C 175.043 175.043 175.326 -0.283 RESID 28 (C): CA 58.504 58.504 59.767 -1.263 RESID 28 (C): CB 26.501 26.501 27.586 -1.085 RESID 28 (C): H 8.226 8.226 8.292 -0.066 RESID 29 (Y): N 123.853 123.853 119.852 4.001 RESID 29 (Y): HA 4.319 4.319 4.182 0.137 RESID 29 (Y): C 177.722 177.722 176.277 1.445 RESID 29 (Y): CA 59.695 59.695 60.852 -1.157 RESID 29 (Y): CB 37.305 37.305 38.749 -1.444 RESID 29 (Y): H 8.206 8.206 7.909 0.297 RESID 30 (L): N 117.184 117.184 115.037 2.147 RESID 30 (L): HA 4.068 4.068 4.644 -0.576 RESID 30 (L): C 177.058 177.058 175.729 1.329 RESID 30 (L): CA 53.970 53.970 54.241 -0.271 RESID 30 (L): CB 42.216 42.216 42.878 -0.662 RESID 30 (L): H 7.681 7.681 7.526 0.155 RESID 31 (Q): N 115.267 115.267 115.850 -0.583 RESID 31 (Q): HA 3.551 3.551 4.179 -0.628 RESID 31 (Q): C 173.739 173.739 174.937 -1.198 RESID 31 (Q): CA 57.133 57.133 57.384 -0.251 RESID 31 (Q): CB 25.119 25.119 25.994 -0.875 RESID 31 (Q): H 7.740 7.740 7.898 -0.158 RESID 32 (R): N 120.485 120.485 115.451 5.034 RESID 32 (R): HA 5.053 5.053 5.123 -0.070 RESID 32 (R): C 173.384 173.384 173.725 -0.341 RESID 32 (R): CA 52.928 52.928 53.713 -0.785 RESID 32 (R): CB 36.499 36.499 34.338 2.161 RESID 32 (R): H 7.213 7.213 7.907 -0.694 RESID 33 (A): N 130.237 130.237 122.951 7.286 RESID 33 (A): HA 5.295 5.295 5.216 0.079 RESID 33 (A): C 174.522 174.522 175.101 -0.579 RESID 33 (A): CA 49.099 49.099 49.912 -0.813 RESID 33 (A): CB 20.309 20.309 22.447 -2.138 RESID 33 (A): H 8.763 8.763 8.774 -0.011 RESID 34 (T): N 114.351 114.351 116.066 -1.715 RESID 34 (T): HA 4.904 4.904 4.817 0.087 RESID 34 (T): C 173.597 173.597 174.662 -1.065 RESID 34 (T): CA 60.450 60.450 59.804 0.646 RESID 34 (T): CB 70.553 70.553 69.028 1.525 RESID 34 (T): H 8.269 8.269 7.909 0.360 RESID 35 (C): N 133.180 133.180 127.013 6.167 RESID 35 (C): HA 3.909 3.909 4.119 -0.210 RESID 35 (C): C 175.825 175.825 174.777 1.048 RESID 35 (C): CA 61.216 61.216 61.391 -0.175 RESID 35 (C): CB 31.563 31.563 28.843 2.720 RESID 35 (C): H 9.133 9.133 8.377 0.756 RESID 36 (K): N 125.753 125.753 128.123 -2.370 RESID 36 (K): HA 4.324 4.324 4.312 0.012 RESID 36 (K): C 176.323 176.323 175.454 0.869 RESID 36 (K): CA 55.921 55.921 55.182 0.739 RESID 36 (K): CB 32.422 32.422 31.983 0.439 RESID 36 (K): H 8.343 8.343 8.341 0.003 RESID 37 (R): N 127.726 127.726 120.270 7.456 RESID 37 (R): HA 4.133 4.133 4.559 -0.426 RESID 37 (R): C 177.650 177.650 177.238 0.412 RESID 37 (R): CA 56.595 56.595 55.091 1.504 RESID 37 (R): CB 30.759 30.759 31.812 -1.053 RESID 37 (R): H 9.381 9.381 7.748 1.633 RESID 38 (E): N 131.710 131.710 125.746 5.964 RESID 38 (E): HA 3.933 3.933 4.154 -0.221 RESID 38 (E): C 177.342 177.342 177.065 0.277 RESID 38 (E): CA 58.288 58.288 58.445 -0.157 RESID 38 (E): CB 28.628 28.628 29.618 -0.990 RESID 38 (E): H 9.079 9.079 8.985 0.094 RESID 39 (G): N 112.546 112.546 105.419 7.127 RESID 39 (G): C 173.431 173.431 174.508 -1.077 RESID 39 (G): CA 44.725 44.725 45.263 -0.538 RESID 39 (G): H 8.693 8.693 8.408 0.285 RESID 40 (C): N 123.383 123.383 118.517 4.866 RESID 40 (C): HA 4.492 4.492 4.734 -0.242 RESID 40 (C): C 175.659 175.659 175.337 0.322 RESID 40 (C): CA 59.558 59.558 59.162 0.396 RESID 40 (C): CB 30.181 30.181 30.783 -0.602 RESID 40 (C): H 7.838 7.838 7.544 0.294 RESID 41 (G): N 108.697 108.697 109.700 -1.003 RESID 41 (G): C 174.261 174.261 173.613 0.648 RESID 41 (G): CA 46.283 46.283 46.270 0.013 RESID 41 (G): H 8.109 8.109 8.179 -0.070 RESID 42 (F): N 124.198 124.198 116.783 7.415 RESID 42 (F): HA 4.579 4.579 4.920 -0.341 RESID 42 (F): C 172.886 172.886 173.792 -0.906 RESID 42 (F): CA 58.164 58.164 54.526 3.638 RESID 42 (F): CB 38.872 38.872 41.603 -2.731 RESID 42 (F): H 8.140 8.140 7.715 0.425 RESID 43 (D): N 129.158 129.158 120.866 8.292 RESID 43 (D): HA 5.377 5.377 4.932 0.445 RESID 43 (D): C 175.493 175.493 175.172 0.321 RESID 43 (D): CA 51.991 51.991 52.893 -0.902 RESID 43 (D): CB 42.089 42.089 42.154 -0.065 RESID 43 (D): H 7.830 7.830 8.498 -0.668 RESID 44 (Y): N 121.015 121.015 116.203 4.812 RESID 44 (Y): HA 5.072 5.072 5.189 -0.117 RESID 44 (Y): C 173.882 173.882 173.759 0.123 RESID 44 (Y): CA 54.551 54.551 56.594 -2.043 RESID 44 (Y): CB 41.061 41.061 39.892 1.169 RESID 44 (Y): H 9.264 9.264 7.863 1.401 RESID 45 (C): N 121.008 121.008 121.543 -0.535 RESID 45 (C): HA 5.157 5.157 4.832 0.325 RESID 45 (C): C 178.385 178.385 175.835 2.550 RESID 45 (C): CA 56.934 56.934 60.897 -3.963 RESID 45 (C): CB 31.953 31.953 29.919 2.034 RESID 45 (C): H 8.420 8.420 9.011 -0.591 RESID 46 (T): N 120.657 120.657 120.132 0.525 RESID 46 (T): HA 4.090 4.090 4.226 -0.136 RESID 46 (T): C 174.593 174.593 175.275 -0.682 RESID 46 (T): CA 64.084 64.084 64.178 -0.094 RESID 46 (T): CB 66.577 66.577 68.592 -2.015 RESID 46 (T): H 8.518 8.518 8.964 -0.446 RESID 47 (K): N 124.516 124.516 120.267 4.249 RESID 47 (K): HA 4.377 4.377 4.233 0.144 RESID 47 (K): C 177.319 177.319 177.263 0.056 RESID 47 (K): CA 58.163 58.163 58.689 -0.526 RESID 47 (K): CB 32.753 32.753 32.487 0.265 RESID 47 (K): H 9.452 9.452 8.525 0.927 RESID 48 (C): N 116.543 116.543 114.517 2.026 RESID 48 (C): HA 4.817 4.817 4.917 -0.100 RESID 48 (C): C 175.920 175.920 174.804 1.116 RESID 48 (C): CA 57.997 57.997 57.155 0.842 RESID 48 (C): CB 32.109 32.109 29.038 3.071 RESID 48 (C): H 8.244 8.244 7.758 0.486 RESID 49 (L): N 118.590 118.590 119.668 -1.078 RESID 49 (L): HA 4.247 4.247 4.266 -0.019 RESID 49 (L): C 176.916 176.916 176.300 0.616 RESID 49 (L): CA 56.333 56.333 55.674 0.659 RESID 49 (L): CB 36.861 36.861 39.615 -2.754 RESID 49 (L): H 8.181 8.181 8.097 0.084 RESID 50 (C): N 115.484 115.484 116.750 -1.266 RESID 50 (C): HA 4.938 4.938 4.636 0.302 RESID 50 (C): C 173.194 173.194 174.042 -0.848 RESID 50 (C): CA 57.589 57.589 56.483 1.106 RESID 50 (C): CB 30.662 30.662 31.031 -0.369 RESID 50 (C): H 8.001 8.001 7.715 0.286 RESID 51 (N): N 116.975 116.975 118.757 -1.782 RESID 51 (N): HA 4.427 4.427 4.646 -0.219 RESID 51 (N): C 174.640 174.640 174.406 0.234 RESID 51 (N): CA 54.190 54.190 54.789 -0.599 RESID 51 (N): CB 38.421 38.421 38.984 -0.563 RESID 51 (N): H 8.453 8.453 8.564 -0.111 RESID 52 (Y): N 123.645 123.645 125.813 -2.168 RESID 52 (Y): HA 3.628 3.628 4.548 -0.920 RESID 52 (Y): C 173.953 173.953 175.372 -1.419 RESID 52 (Y): CA 61.742 61.742 58.103 3.639 RESID 52 (Y): CB 37.030 37.030 40.141 -3.111 RESID 52 (Y): H 8.903 8.903 8.143 0.760 RESID 53 (H): N 123.135 123.135 124.521 -1.386 RESID 53 (H): HA 4.673 4.673 4.348 0.325 RESID 53 (H): C 173.360 173.360 175.070 -1.710 RESID 53 (H): CA 51.116 51.116 56.942 -5.826 RESID 53 (H): CB 29.297 29.297 29.172 0.125 RESID 53 (H): H 5.918 5.918 7.894 -1.976 RESID 54 (T): N 110.786 110.786 115.456 -4.670 RESID 54 (T): HA 3.786 3.786 4.580 -0.794 RESID 54 (T): C 175.778 175.778 174.969 0.809 RESID 54 (T): CA 62.088 62.088 60.336 1.752 RESID 54 (T): CB 68.634 68.634 70.709 -2.075 RESID 54 (T): H 7.632 7.632 7.777 -0.145 RESID 55 (T): N 113.157 113.157 113.311 -0.154 RESID 55 (T): HA 4.656 4.656 4.126 0.530 RESID 55 (T): C 175.209 175.209 175.399 -0.190 RESID 55 (T): CA 60.909 60.909 64.395 -3.486 RESID 55 (T): CB 68.720 68.720 69.104 -0.384 RESID 55 (T): H 7.746 7.746 8.413 -0.667 RESID 56 (K): N 122.548 122.548 120.236 2.312 RESID 56 (K): HA 4.247 4.247 4.294 -0.047 RESID 56 (K): C 176.726 176.726 176.366 0.360 RESID 56 (K): CA 56.714 56.714 57.395 -0.681 RESID 56 (K): CB 32.279 32.279 33.577 -1.298 RESID 56 (K): H 8.344 8.344 7.883 0.461 RESID 57 (D): N 119.260 119.260 114.572 4.688 RESID 57 (D): HA 4.684 4.684 4.677 0.007 RESID 57 (D): C 176.323 176.323 174.626 1.697 RESID 57 (D): CA 53.331 53.331 53.778 -0.447 RESID 57 (D): CB 41.168 41.168 42.444 -1.276 RESID 57 (D): H 8.201 8.201 8.050 0.151 N HA C CA CB H RESID 15 (K): -0.845 -0.043 -0.746 -0.837 1.306 -0.312 RESID 16 (A): -4.716 -0.214 -0.976 -0.635 0.352 -0.316 RESID 17 (C): 3.072 0.302 2.243 0.744 1.575 1.440 RESID 18 (I): 3.995 -0.111 0.018 -0.676 0.156 -1.240 RESID 19 (R): 1.050 -0.021 0.494 -0.475 0.939 0.859 RESID 20 (C): 3.528 0.044 4.653 1.390 2.802 0.507 RESID 21 (N): 0.936 -0.103 0.196 0.888 1.389 0.698 RESID 22 (S): 4.598 -0.085 ----- 1.765 -2.943 0.494 RESID 23 (P): ----- -0.102 ----- 1.360 1.593 ----- RESID 24 (A): -1.755 0.130 -0.121 -0.372 -1.606 -0.154 RESID 25 (K): -4.245 0.172 0.448 0.735 1.013 -0.152 RESID 26 (Y): -1.762 0.488 -1.767 -1.827 1.204 0.595 RESID 27 (D): 0.581 -0.252 -0.016 -1.388 0.092 -0.308 RESID 28 (C): -1.156 -0.367 -0.283 -1.263 -1.085 -0.066 RESID 29 (Y): 4.001 0.137 1.445 -1.157 -1.444 0.297 RESID 30 (L): 2.147 -0.576 1.329 -0.271 -0.662 0.155 RESID 31 (Q): -0.583 -0.628 -1.198 -0.251 -0.875 -0.158 RESID 32 (R): 5.034 -0.070 -0.341 -0.785 2.161 -0.694 RESID 33 (A): 7.286 0.079 -0.579 -0.813 -2.138 -0.011 RESID 34 (T): -1.715 0.087 -1.065 0.646 1.525 0.360 RESID 35 (C): 6.167 -0.210 1.048 -0.175 2.720 0.756 RESID 36 (K): -2.370 0.012 0.869 0.739 0.439 0.003 RESID 37 (R): 7.456 -0.426 0.412 1.504 -1.053 1.633 RESID 38 (E): 5.964 -0.221 0.277 -0.157 -0.990 0.094 RESID 39 (G): 7.127 ----- -1.077 -0.538 ----- 0.285 RESID 40 (C): 4.866 -0.242 0.322 0.396 -0.602 0.294 RESID 41 (G): -1.003 ----- 0.648 0.013 ----- -0.070 RESID 42 (F): 7.415 -0.341 -0.906 3.638 -2.731 0.425 RESID 43 (D): 8.292 0.445 0.321 -0.902 -0.065 -0.668 RESID 44 (Y): 4.812 -0.117 0.123 -2.043 1.169 1.401 RESID 45 (C): -0.535 0.325 2.550 -3.963 2.034 -0.591 RESID 46 (T): 0.525 -0.136 -0.682 -0.094 -2.015 -0.446 RESID 47 (K): 4.249 0.144 0.056 -0.526 0.265 0.927 RESID 48 (C): 2.026 -0.100 1.116 0.842 3.071 0.486 RESID 49 (L): -1.078 -0.019 0.616 0.659 -2.754 0.084 RESID 50 (C): -1.266 0.302 -0.848 1.106 -0.369 0.286 RESID 51 (N): -1.782 -0.219 0.234 -0.599 -0.563 -0.111 RESID 52 (Y): -2.168 -0.920 -1.419 3.639 -3.111 0.760 RESID 53 (H): -1.386 0.325 -1.710 -5.826 0.125 -1.976 RESID 54 (T): -4.670 -0.794 0.809 1.752 -2.075 -0.145 RESID 55 (T): -0.154 0.530 -0.190 -3.486 -0.384 -0.667 RESID 56 (K): 2.312 -0.047 0.360 -0.681 -1.298 0.461 RESID 57 (D): 4.688 0.007 1.697 -0.447 -1.276 0.151 DATA CS_STAT_INFO N RMS: 3.899 ppm Count: 43 Average Difference: -1.606 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 46 Average Difference: 0.054 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 42 Average Difference: -0.195 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 44 Average Difference: 0.206 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 1.631 ppm Count: 42 Average Difference: 0.061 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 43 Average Difference: -0.132 +/- 0.674 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 122.931 0.983 RESID 14 (L): HA 4.914 4.914 4.763 0.151 RESID 14 (L): C 176.963 176.963 176.784 0.179 RESID 14 (L): CA 54.055 54.055 54.238 -0.183 RESID 14 (L): CB 44.013 44.013 42.896 1.117 RESID 14 (L): H 8.089 8.089 7.858 0.231 RESID 15 (K): N 121.013 121.013 120.315 0.698 RESID 15 (K): HA 4.323 4.323 4.569 -0.246 RESID 15 (K): C 174.711 174.711 175.348 -0.637 RESID 15 (K): CA 53.956 53.956 53.702 0.254 RESID 15 (K): CB 35.171 35.171 33.809 1.362 RESID 15 (K): H 8.548 8.548 8.264 0.284 RESID 16 (A): N 124.835 124.835 122.445 2.390 RESID 16 (A): HA 4.424 4.424 4.682 -0.258 RESID 16 (A): C 176.513 176.513 176.935 -0.422 RESID 16 (A): CA 50.701 50.701 50.594 0.107 RESID 16 (A): CB 19.404 19.404 19.088 0.316 RESID 16 (A): H 8.119 8.119 8.346 -0.227 RESID 17 (C): N 125.963 125.963 122.672 3.291 RESID 17 (C): HA 4.530 4.530 4.325 0.205 RESID 17 (C): C 179.428 179.428 177.215 2.213 RESID 17 (C): CA 59.687 59.687 58.926 0.761 RESID 17 (C): CB 31.087 31.087 29.539 1.548 RESID 17 (C): H 9.517 9.517 8.192 1.325 RESID 18 (I): N 124.917 124.917 121.333 3.584 RESID 18 (I): HA 4.039 4.039 4.154 -0.115 RESID 18 (I): C 175.825 175.825 175.975 -0.150 RESID 18 (I): CA 62.353 62.353 62.759 -0.406 RESID 18 (I): CB 37.671 37.671 37.764 -0.093 RESID 18 (I): H 7.244 7.244 8.513 -1.269 RESID 19 (R): N 124.247 124.247 122.117 2.130 RESID 19 (R): HA 4.235 4.235 4.202 0.033 RESID 19 (R): C 177.413 177.413 176.460 0.953 RESID 19 (R): CA 57.820 57.820 58.265 -0.445 RESID 19 (R): CB 31.496 31.496 30.528 0.968 RESID 19 (R): H 9.392 9.392 8.287 1.105 RESID 20 (C): N 118.959 118.959 114.697 4.262 RESID 20 (C): HA 4.933 4.933 4.810 0.123 RESID 20 (C): C 178.409 178.409 173.376 5.033 RESID 20 (C): CA 58.663 58.663 57.159 1.504 RESID 20 (C): CB 32.067 32.067 28.945 3.122 RESID 20 (C): H 8.541 8.541 7.895 0.646 RESID 21 (N): N 120.450 120.450 119.391 1.059 RESID 21 (N): HA 4.422 4.422 4.465 -0.043 RESID 21 (N): C 174.237 174.237 174.399 -0.162 RESID 21 (N): CA 55.172 55.172 54.149 1.023 RESID 21 (N): CB 38.545 38.545 37.389 1.156 RESID 21 (N): H 8.533 8.533 7.982 0.551 RESID 22 (S): N 119.717 119.717 115.701 4.016 RESID 22 (S): HA 4.643 4.643 4.818 -0.175 RESID 22 (S): CA 58.269 58.269 56.282 1.987 RESID 22 (S): CB 61.998 61.998 65.234 -3.236 RESID 22 (S): H 8.742 8.742 8.132 0.610 RESID 23 (P): HA 4.375 4.375 4.826 -0.451 RESID 23 (P): CA 64.211 64.211 62.909 1.302 RESID 23 (P): CB 31.883 31.883 30.875 1.008 RESID 24 (A): N 126.670 126.670 128.083 -1.413 RESID 24 (A): HA 4.756 4.756 4.597 0.159 RESID 24 (A): C 176.157 176.157 176.825 -0.668 RESID 24 (A): CA 49.817 49.817 50.145 -0.328 RESID 24 (A): CB 19.920 19.920 21.058 -1.138 RESID 24 (A): H 8.732 8.732 7.994 0.738 RESID 25 (K): N 122.456 122.456 127.033 -4.577 RESID 25 (K): HA 4.260 4.260 4.044 0.216 RESID 25 (K): C 175.612 175.612 175.234 0.378 RESID 25 (K): CA 56.269 56.269 55.809 0.460 RESID 25 (K): CB 32.912 32.912 32.143 0.769 RESID 25 (K): H 8.045 8.045 8.420 -0.375 RESID 26 (Y): N 128.452 128.452 129.942 -1.490 RESID 26 (Y): HA 5.275 5.275 4.800 0.475 RESID 26 (Y): C 173.550 173.550 175.322 -1.772 RESID 26 (Y): CA 54.572 54.572 56.897 -2.325 RESID 26 (Y): CB 40.463 40.463 39.339 1.124 RESID 26 (Y): H 8.734 8.734 8.217 0.517 RESID 27 (D): N 129.563 129.563 129.832 -0.269 RESID 27 (D): HA 4.525 4.525 4.637 -0.112 RESID 27 (D): C 175.920 175.920 175.594 0.326 RESID 27 (D): CA 51.470 51.470 52.496 -1.026 RESID 27 (D): CB 42.426 42.426 40.785 1.641 RESID 27 (D): H 8.714 8.714 9.078 -0.364 RESID 28 (C): N 122.534 122.534 123.335 -0.801 RESID 28 (C): HA 3.753 3.753 3.953 -0.200 RESID 28 (C): C 175.043 175.043 175.236 -0.193 RESID 28 (C): CA 58.504 58.504 60.405 -1.901 RESID 28 (C): CB 26.501 26.501 27.237 -0.736 RESID 28 (C): H 8.226 8.226 8.244 -0.018 RESID 29 (Y): N 123.853 123.853 118.195 5.658 RESID 29 (Y): HA 4.319 4.319 4.170 0.149 RESID 29 (Y): C 177.722 177.722 176.375 1.347 RESID 29 (Y): CA 59.695 59.695 60.891 -1.196 RESID 29 (Y): CB 37.305 37.305 38.704 -1.399 RESID 29 (Y): H 8.206 8.206 7.990 0.216 RESID 30 (L): N 117.184 117.184 114.850 2.334 RESID 30 (L): HA 4.068 4.068 4.603 -0.535 RESID 30 (L): C 177.058 177.058 175.695 1.363 RESID 30 (L): CA 53.970 53.970 54.172 -0.202 RESID 30 (L): CB 42.216 42.216 42.732 -0.516 RESID 30 (L): H 7.681 7.681 7.659 0.022 RESID 31 (Q): N 115.267 115.267 115.963 -0.696 RESID 31 (Q): HA 3.551 3.551 4.103 -0.552 RESID 31 (Q): C 173.739 173.739 174.754 -1.015 RESID 31 (Q): CA 57.133 57.133 57.306 -0.173 RESID 31 (Q): CB 25.119 25.119 26.276 -1.157 RESID 31 (Q): H 7.740 7.740 8.006 -0.266 RESID 32 (R): N 120.485 120.485 114.865 5.620 RESID 32 (R): HA 5.053 5.053 5.075 -0.022 RESID 32 (R): C 173.384 173.384 173.871 -0.487 RESID 32 (R): CA 52.928 52.928 53.719 -0.791 RESID 32 (R): CB 36.499 36.499 33.833 2.667 RESID 32 (R): H 7.213 7.213 7.760 -0.547 RESID 33 (A): N 130.237 130.237 122.322 7.915 RESID 33 (A): HA 5.295 5.295 5.362 -0.067 RESID 33 (A): C 174.522 174.522 175.327 -0.805 RESID 33 (A): CA 49.099 49.099 50.375 -1.276 RESID 33 (A): CB 20.309 20.309 22.139 -1.830 RESID 33 (A): H 8.763 8.763 8.831 -0.068 RESID 34 (T): N 114.351 114.351 117.999 -3.648 RESID 34 (T): HA 4.904 4.904 4.871 0.033 RESID 34 (T): C 173.597 173.597 174.567 -0.970 RESID 34 (T): CA 60.450 60.450 60.184 0.265 RESID 34 (T): CB 70.553 70.553 70.043 0.510 RESID 34 (T): H 8.269 8.269 7.994 0.275 RESID 35 (C): N 133.180 133.180 127.022 6.158 RESID 35 (C): HA 3.909 3.909 4.121 -0.212 RESID 35 (C): C 175.825 175.825 174.944 0.881 RESID 35 (C): CA 61.216 61.216 61.372 -0.156 RESID 35 (C): CB 31.563 31.563 28.992 2.571 RESID 35 (C): H 9.133 9.133 8.457 0.676 RESID 36 (K): N 125.753 125.753 127.680 -1.927 RESID 36 (K): HA 4.324 4.324 4.350 -0.026 RESID 36 (K): C 176.323 176.323 175.411 0.912 RESID 36 (K): CA 55.921 55.921 55.113 0.808 RESID 36 (K): CB 32.422 32.422 31.625 0.797 RESID 36 (K): H 8.343 8.343 8.116 0.227 RESID 37 (R): N 127.726 127.726 120.361 7.365 RESID 37 (R): HA 4.133 4.133 4.540 -0.407 RESID 37 (R): C 177.650 177.650 177.188 0.462 RESID 37 (R): CA 56.595 56.595 55.256 1.339 RESID 37 (R): CB 30.759 30.759 31.703 -0.944 RESID 37 (R): H 9.381 9.381 7.402 1.979 RESID 38 (E): N 131.710 131.710 126.755 4.955 RESID 38 (E): HA 3.933 3.933 4.059 -0.126 RESID 38 (E): C 177.342 177.342 177.320 0.022 RESID 38 (E): CA 58.288 58.288 59.141 -0.853 RESID 38 (E): CB 28.628 28.628 29.454 -0.826 RESID 38 (E): H 9.079 9.079 9.045 0.034 RESID 39 (G): N 112.546 112.546 105.653 6.893 RESID 39 (G): C 173.431 173.431 174.395 -0.964 RESID 39 (G): CA 44.725 44.725 45.541 -0.817 RESID 39 (G): H 8.693 8.693 8.370 0.323 RESID 40 (C): N 123.383 123.383 117.964 5.419 RESID 40 (C): HA 4.492 4.492 4.646 -0.154 RESID 40 (C): C 175.659 175.659 175.258 0.401 RESID 40 (C): CA 59.558 59.558 59.566 -0.008 RESID 40 (C): CB 30.181 30.181 30.370 -0.189 RESID 40 (C): H 7.838 7.838 7.891 -0.053 RESID 41 (G): N 108.697 108.697 109.502 -0.805 RESID 41 (G): C 174.261 174.261 173.471 0.790 RESID 41 (G): CA 46.283 46.283 46.289 -0.006 RESID 41 (G): H 8.109 8.109 8.175 -0.066 RESID 42 (F): N 124.198 124.198 116.217 7.981 RESID 42 (F): HA 4.579 4.579 4.928 -0.349 RESID 42 (F): C 172.886 172.886 173.727 -0.841 RESID 42 (F): CA 58.164 58.164 54.523 3.641 RESID 42 (F): CB 38.872 38.872 41.220 -2.348 RESID 42 (F): H 8.140 8.140 7.736 0.404 RESID 43 (D): N 129.158 129.158 122.251 6.907 RESID 43 (D): HA 5.377 5.377 4.670 0.707 RESID 43 (D): C 175.493 175.493 175.271 0.222 RESID 43 (D): CA 51.991 51.991 54.099 -2.108 RESID 43 (D): CB 42.089 42.089 42.148 -0.059 RESID 43 (D): H 7.830 7.830 8.610 -0.780 RESID 44 (Y): N 121.015 121.015 117.511 3.504 RESID 44 (Y): HA 5.072 5.072 5.023 0.049 RESID 44 (Y): C 173.882 173.882 173.629 0.253 RESID 44 (Y): CA 54.551 54.551 56.501 -1.950 RESID 44 (Y): CB 41.061 41.061 39.708 1.353 RESID 44 (Y): H 9.264 9.264 7.914 1.350 RESID 45 (C): N 121.008 121.008 121.234 -0.226 RESID 45 (C): HA 5.157 5.157 4.532 0.625 RESID 45 (C): C 178.385 178.385 175.694 2.691 RESID 45 (C): CA 56.934 56.934 61.517 -4.583 RESID 45 (C): CB 31.953 31.953 29.855 2.098 RESID 45 (C): H 8.420 8.420 8.992 -0.572 RESID 46 (T): N 120.657 120.657 121.483 -0.826 RESID 46 (T): HA 4.090 4.090 4.271 -0.181 RESID 46 (T): C 174.593 174.593 175.121 -0.528 RESID 46 (T): CA 64.084 64.084 63.407 0.677 RESID 46 (T): CB 66.577 66.577 68.724 -2.147 RESID 46 (T): H 8.518 8.518 8.723 -0.205 RESID 47 (K): N 124.516 124.516 119.582 4.934 RESID 47 (K): HA 4.377 4.377 4.397 -0.020 RESID 47 (K): C 177.319 177.319 177.325 -0.006 RESID 47 (K): CA 58.163 58.163 58.459 -0.296 RESID 47 (K): CB 32.753 32.753 32.376 0.377 RESID 47 (K): H 9.452 9.452 8.307 1.145 RESID 48 (C): N 116.543 116.543 116.350 0.193 RESID 48 (C): HA 4.817 4.817 4.653 0.164 RESID 48 (C): C 175.920 175.920 175.281 0.639 RESID 48 (C): CA 57.997 57.997 58.389 -0.392 RESID 48 (C): CB 32.109 32.109 28.521 3.588 RESID 48 (C): H 8.244 8.244 8.181 0.063 RESID 49 (L): N 118.590 118.590 119.711 -1.121 RESID 49 (L): HA 4.247 4.247 4.401 -0.154 RESID 49 (L): C 176.916 176.916 175.879 1.037 RESID 49 (L): CA 56.333 56.333 55.932 0.401 RESID 49 (L): CB 36.861 36.861 40.107 -3.246 RESID 49 (L): H 8.181 8.181 8.058 0.123 RESID 50 (C): N 115.484 115.484 114.288 1.196 RESID 50 (C): HA 4.938 4.938 4.838 0.100 RESID 50 (C): C 173.194 173.194 173.857 -0.663 RESID 50 (C): CA 57.589 57.589 55.033 2.556 RESID 50 (C): CB 30.662 30.662 30.519 0.143 RESID 50 (C): H 8.001 8.001 7.710 0.291 RESID 51 (N): N 116.975 116.975 118.622 -1.647 RESID 51 (N): HA 4.427 4.427 4.587 -0.160 RESID 51 (N): C 174.640 174.640 174.914 -0.274 RESID 51 (N): CA 54.190 54.190 54.787 -0.597 RESID 51 (N): CB 38.421 38.421 38.735 -0.314 RESID 51 (N): H 8.453 8.453 8.699 -0.246 RESID 52 (Y): N 123.645 123.645 126.292 -2.647 RESID 52 (Y): HA 3.628 3.628 4.550 -0.922 RESID 52 (Y): C 173.953 173.953 175.656 -1.703 RESID 52 (Y): CA 61.742 61.742 58.587 3.155 RESID 52 (Y): CB 37.030 37.030 39.999 -2.970 RESID 52 (Y): H 8.903 8.903 8.610 0.293 RESID 53 (H): N 123.135 123.135 125.450 -2.315 RESID 53 (H): HA 4.673 4.673 4.423 0.250 RESID 53 (H): C 173.360 173.360 174.683 -1.323 RESID 53 (H): CA 51.116 51.116 57.392 -6.276 RESID 53 (H): CB 29.297 29.297 28.071 1.226 RESID 53 (H): H 5.918 5.918 8.120 -2.202 RESID 54 (T): N 110.786 110.786 116.506 -5.720 RESID 54 (T): HA 3.786 3.786 4.523 -0.737 RESID 54 (T): C 175.778 175.778 173.998 1.780 RESID 54 (T): CA 62.088 62.088 62.824 -0.736 RESID 54 (T): CB 68.634 68.634 69.438 -0.804 RESID 54 (T): H 7.632 7.632 8.383 -0.751 RESID 55 (T): N 113.157 113.157 116.233 -3.076 RESID 55 (T): HA 4.656 4.656 4.569 0.087 RESID 55 (T): C 175.209 175.209 174.332 0.877 RESID 55 (T): CA 60.909 60.909 62.385 -1.476 RESID 55 (T): CB 68.720 68.720 69.359 -0.639 RESID 55 (T): H 7.746 7.746 7.805 -0.059 RESID 56 (K): N 122.548 122.548 120.656 1.892 RESID 56 (K): HA 4.247 4.247 4.032 0.215 RESID 56 (K): C 176.726 176.726 175.218 1.508 RESID 56 (K): CA 56.714 56.714 57.796 -1.082 RESID 56 (K): CB 32.279 32.279 31.820 0.459 RESID 56 (K): H 8.344 8.344 8.346 -0.002 RESID 57 (D): N 119.260 119.260 117.303 1.957 RESID 57 (D): HA 4.684 4.684 4.652 0.032 RESID 57 (D): C 176.323 176.323 174.280 2.043 RESID 57 (D): CA 53.331 53.331 53.648 -0.317 RESID 57 (D): CB 41.168 41.168 41.933 -0.765 RESID 57 (D): H 8.201 8.201 7.739 0.462 N HA C CA CB H RESID 15 (K): 0.698 -0.246 -0.637 0.254 1.362 0.284 RESID 16 (A): 2.390 -0.258 -0.422 0.107 0.316 -0.227 RESID 17 (C): 3.291 0.205 2.213 0.761 1.548 1.325 RESID 18 (I): 3.584 -0.115 -0.150 -0.406 -0.093 -1.269 RESID 19 (R): 2.130 0.033 0.953 -0.445 0.968 1.105 RESID 20 (C): 4.262 0.123 5.033 1.504 3.122 0.646 RESID 21 (N): 1.059 -0.043 -0.162 1.023 1.156 0.551 RESID 22 (S): 4.016 -0.175 ----- 1.987 -3.236 0.610 RESID 23 (P): ----- -0.451 ----- 1.302 1.008 ----- RESID 24 (A): -1.413 0.159 -0.668 -0.328 -1.138 0.738 RESID 25 (K): -4.577 0.216 0.378 0.460 0.769 -0.375 RESID 26 (Y): -1.490 0.475 -1.772 -2.325 1.124 0.517 RESID 27 (D): -0.269 -0.112 0.326 -1.026 1.641 -0.364 RESID 28 (C): -0.801 -0.200 -0.193 -1.901 -0.736 -0.018 RESID 29 (Y): 5.658 0.149 1.347 -1.196 -1.399 0.216 RESID 30 (L): 2.334 -0.535 1.363 -0.202 -0.516 0.022 RESID 31 (Q): -0.696 -0.552 -1.015 -0.173 -1.157 -0.266 RESID 32 (R): 5.620 -0.022 -0.487 -0.791 2.667 -0.547 RESID 33 (A): 7.915 -0.067 -0.805 -1.276 -1.830 -0.068 RESID 34 (T): -3.648 0.033 -0.970 0.265 0.510 0.275 RESID 35 (C): 6.158 -0.212 0.881 -0.156 2.571 0.676 RESID 36 (K): -1.927 -0.026 0.912 0.808 0.797 0.227 RESID 37 (R): 7.365 -0.407 0.462 1.339 -0.944 1.979 RESID 38 (E): 4.955 -0.126 0.022 -0.853 -0.826 0.034 RESID 39 (G): 6.893 ----- -0.964 -0.817 ----- 0.323 RESID 40 (C): 5.419 -0.154 0.401 -0.008 -0.189 -0.053 RESID 41 (G): -0.805 ----- 0.790 -0.006 ----- -0.066 RESID 42 (F): 7.981 -0.349 -0.841 3.641 -2.348 0.404 RESID 43 (D): 6.907 0.707 0.222 -2.108 -0.059 -0.780 RESID 44 (Y): 3.504 0.049 0.253 -1.950 1.353 1.350 RESID 45 (C): -0.226 0.625 2.691 -4.583 2.098 -0.572 RESID 46 (T): -0.826 -0.181 -0.528 0.677 -2.147 -0.205 RESID 47 (K): 4.934 -0.020 -0.006 -0.296 0.377 1.145 RESID 48 (C): 0.193 0.164 0.639 -0.392 3.588 0.063 RESID 49 (L): -1.121 -0.154 1.037 0.401 -3.246 0.123 RESID 50 (C): 1.196 0.100 -0.663 2.556 0.143 0.291 RESID 51 (N): -1.647 -0.160 -0.274 -0.597 -0.314 -0.246 RESID 52 (Y): -2.647 -0.922 -1.703 3.155 -2.970 0.293 RESID 53 (H): -2.315 0.250 -1.323 -6.276 1.226 -2.202 RESID 54 (T): -5.720 -0.737 1.780 -0.736 -0.804 -0.751 RESID 55 (T): -3.076 0.087 0.877 -1.476 -0.639 -0.059 RESID 56 (K): 1.892 0.215 1.508 -1.082 0.459 -0.002 RESID 57 (D): 1.957 0.032 2.043 -0.317 -0.765 0.462 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 43 Average Difference: -1.630 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 46 Average Difference: 0.058 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 42 Average Difference: -0.303 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 44 Average Difference: 0.265 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 42 Average Difference: -0.109 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 43 Average Difference: -0.135 +/- 0.713 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.450 0.464 RESID 14 (L): HA 4.914 4.914 4.389 0.525 RESID 14 (L): C 176.963 176.963 177.005 -0.042 RESID 14 (L): CA 54.055 54.055 55.802 -1.747 RESID 14 (L): CB 44.013 44.013 42.571 1.442 RESID 14 (L): H 8.089 8.089 8.067 0.022 RESID 15 (K): N 121.013 121.013 120.034 0.979 RESID 15 (K): HA 4.323 4.323 4.555 -0.232 RESID 15 (K): C 174.711 174.711 175.555 -0.844 RESID 15 (K): CA 53.956 53.956 53.664 0.292 RESID 15 (K): CB 35.171 35.171 34.276 0.895 RESID 15 (K): H 8.548 8.548 8.607 -0.059 RESID 16 (A): N 124.835 124.835 122.929 1.906 RESID 16 (A): HA 4.424 4.424 4.755 -0.331 RESID 16 (A): C 176.513 176.513 177.540 -1.027 RESID 16 (A): CA 50.701 50.701 50.746 -0.045 RESID 16 (A): CB 19.404 19.404 18.988 0.415 RESID 16 (A): H 8.119 8.119 8.384 -0.265 RESID 17 (C): N 125.963 125.963 123.297 2.666 RESID 17 (C): HA 4.530 4.530 4.320 0.210 RESID 17 (C): C 179.428 179.428 177.276 2.152 RESID 17 (C): CA 59.687 59.687 59.584 0.103 RESID 17 (C): CB 31.087 31.087 29.517 1.570 RESID 17 (C): H 9.517 9.517 8.217 1.300 RESID 18 (I): N 124.917 124.917 120.376 4.541 RESID 18 (I): HA 4.039 4.039 4.166 -0.127 RESID 18 (I): C 175.825 175.825 176.230 -0.405 RESID 18 (I): CA 62.353 62.353 62.591 -0.238 RESID 18 (I): CB 37.671 37.671 37.978 -0.307 RESID 18 (I): H 7.244 7.244 8.516 -1.272 RESID 19 (R): N 124.247 124.247 122.031 2.216 RESID 19 (R): HA 4.235 4.235 4.195 0.040 RESID 19 (R): C 177.413 177.413 176.315 1.098 RESID 19 (R): CA 57.820 57.820 58.385 -0.565 RESID 19 (R): CB 31.496 31.496 30.657 0.839 RESID 19 (R): H 9.392 9.392 8.313 1.079 RESID 20 (C): N 118.959 118.959 113.439 5.520 RESID 20 (C): HA 4.933 4.933 4.778 0.155 RESID 20 (C): C 178.409 178.409 173.410 4.999 RESID 20 (C): CA 58.663 58.663 56.661 2.002 RESID 20 (C): CB 32.067 32.067 29.014 3.054 RESID 20 (C): H 8.541 8.541 7.820 0.721 RESID 21 (N): N 120.450 120.450 119.181 1.269 RESID 21 (N): HA 4.422 4.422 4.459 -0.037 RESID 21 (N): C 174.237 174.237 174.065 0.172 RESID 21 (N): CA 55.172 55.172 54.440 0.732 RESID 21 (N): CB 38.545 38.545 36.495 2.050 RESID 21 (N): H 8.533 8.533 8.185 0.348 RESID 22 (S): N 119.717 119.717 114.674 5.043 RESID 22 (S): HA 4.643 4.643 4.718 -0.075 RESID 22 (S): CA 58.269 58.269 57.131 1.138 RESID 22 (S): CB 61.998 61.998 64.660 -2.662 RESID 22 (S): H 8.742 8.742 8.264 0.478 RESID 23 (P): HA 4.375 4.375 4.535 -0.160 RESID 23 (P): CA 64.211 64.211 63.092 1.119 RESID 23 (P): CB 31.883 31.883 31.024 0.859 RESID 24 (A): N 126.670 126.670 128.416 -1.746 RESID 24 (A): HA 4.756 4.756 4.785 -0.029 RESID 24 (A): C 176.157 176.157 176.357 -0.200 RESID 24 (A): CA 49.817 49.817 50.042 -0.225 RESID 24 (A): CB 19.920 19.920 21.880 -1.960 RESID 24 (A): H 8.732 8.732 8.712 0.020 RESID 25 (K): N 122.456 122.456 126.937 -4.481 RESID 25 (K): HA 4.260 4.260 4.094 0.166 RESID 25 (K): C 175.612 175.612 175.132 0.480 RESID 25 (K): CA 56.269 56.269 55.822 0.447 RESID 25 (K): CB 32.912 32.912 32.445 0.467 RESID 25 (K): H 8.045 8.045 8.409 -0.364 RESID 26 (Y): N 128.452 128.452 129.796 -1.344 RESID 26 (Y): HA 5.275 5.275 4.834 0.441 RESID 26 (Y): C 173.550 173.550 175.275 -1.725 RESID 26 (Y): CA 54.572 54.572 56.730 -2.158 RESID 26 (Y): CB 40.463 40.463 39.558 0.905 RESID 26 (Y): H 8.734 8.734 8.316 0.418 RESID 27 (D): N 129.563 129.563 129.773 -0.210 RESID 27 (D): HA 4.525 4.525 4.718 -0.193 RESID 27 (D): C 175.920 175.920 176.091 -0.171 RESID 27 (D): CA 51.470 51.470 52.663 -1.193 RESID 27 (D): CB 42.426 42.426 41.831 0.595 RESID 27 (D): H 8.714 8.714 9.041 -0.327 RESID 28 (C): N 122.534 122.534 123.032 -0.498 RESID 28 (C): HA 3.753 3.753 4.019 -0.266 RESID 28 (C): C 175.043 175.043 175.395 -0.352 RESID 28 (C): CA 58.504 58.504 59.360 -0.856 RESID 28 (C): CB 26.501 26.501 26.826 -0.325 RESID 28 (C): H 8.226 8.226 8.268 -0.042 RESID 29 (Y): N 123.853 123.853 119.772 4.081 RESID 29 (Y): HA 4.319 4.319 4.171 0.148 RESID 29 (Y): C 177.722 177.722 176.365 1.357 RESID 29 (Y): CA 59.695 59.695 60.887 -1.192 RESID 29 (Y): CB 37.305 37.305 38.706 -1.401 RESID 29 (Y): H 8.206 8.206 7.907 0.299 RESID 30 (L): N 117.184 117.184 114.860 2.324 RESID 30 (L): HA 4.068 4.068 4.647 -0.579 RESID 30 (L): C 177.058 177.058 175.425 1.633 RESID 30 (L): CA 53.970 53.970 54.012 -0.042 RESID 30 (L): CB 42.216 42.216 42.509 -0.293 RESID 30 (L): H 7.681 7.681 7.580 0.101 RESID 31 (Q): N 115.267 115.267 115.301 -0.034 RESID 31 (Q): HA 3.551 3.551 4.086 -0.535 RESID 31 (Q): C 173.739 173.739 174.762 -1.023 RESID 31 (Q): CA 57.133 57.133 57.278 -0.145 RESID 31 (Q): CB 25.119 25.119 26.171 -1.052 RESID 31 (Q): H 7.740 7.740 8.001 -0.261 RESID 32 (R): N 120.485 120.485 114.636 5.849 RESID 32 (R): HA 5.053 5.053 4.945 0.108 RESID 32 (R): C 173.384 173.384 173.925 -0.541 RESID 32 (R): CA 52.928 52.928 53.727 -0.799 RESID 32 (R): CB 36.499 36.499 33.749 2.750 RESID 32 (R): H 7.213 7.213 7.775 -0.562 RESID 33 (A): N 130.237 130.237 122.415 7.822 RESID 33 (A): HA 5.295 5.295 5.407 -0.112 RESID 33 (A): C 174.522 174.522 175.193 -0.671 RESID 33 (A): CA 49.099 49.099 50.334 -1.235 RESID 33 (A): CB 20.309 20.309 22.271 -1.962 RESID 33 (A): H 8.763 8.763 8.790 -0.027 RESID 34 (T): N 114.351 114.351 118.339 -3.988 RESID 34 (T): HA 4.904 4.904 4.822 0.082 RESID 34 (T): C 173.597 173.597 174.347 -0.750 RESID 34 (T): CA 60.450 60.450 60.470 -0.020 RESID 34 (T): CB 70.553 70.553 70.238 0.315 RESID 34 (T): H 8.269 8.269 8.064 0.205 RESID 35 (C): N 133.180 133.180 127.030 6.150 RESID 35 (C): HA 3.909 3.909 4.134 -0.225 RESID 35 (C): C 175.825 175.825 174.841 0.984 RESID 35 (C): CA 61.216 61.216 61.080 0.136 RESID 35 (C): CB 31.563 31.563 28.931 2.632 RESID 35 (C): H 9.133 9.133 8.539 0.594 RESID 36 (K): N 125.753 125.753 127.683 -1.930 RESID 36 (K): HA 4.324 4.324 4.313 0.011 RESID 36 (K): C 176.323 176.323 175.442 0.881 RESID 36 (K): CA 55.921 55.921 55.291 0.630 RESID 36 (K): CB 32.422 32.422 31.632 0.790 RESID 36 (K): H 8.343 8.343 8.119 0.224 RESID 37 (R): N 127.726 127.726 120.616 7.110 RESID 37 (R): HA 4.133 4.133 4.459 -0.326 RESID 37 (R): C 177.650 177.650 177.187 0.463 RESID 37 (R): CA 56.595 56.595 55.455 1.140 RESID 37 (R): CB 30.759 30.759 31.218 -0.459 RESID 37 (R): H 9.381 9.381 7.457 1.924 RESID 38 (E): N 131.710 131.710 126.881 4.829 RESID 38 (E): HA 3.933 3.933 4.051 -0.118 RESID 38 (E): C 177.342 177.342 177.359 -0.017 RESID 38 (E): CA 58.288 58.288 59.167 -0.879 RESID 38 (E): CB 28.628 28.628 29.444 -0.816 RESID 38 (E): H 9.079 9.079 9.034 0.045 RESID 39 (G): N 112.546 112.546 105.759 6.787 RESID 39 (G): C 173.431 173.431 174.284 -0.853 RESID 39 (G): CA 44.725 44.725 45.412 -0.687 RESID 39 (G): H 8.693 8.693 8.386 0.307 RESID 40 (C): N 123.383 123.383 117.757 5.626 RESID 40 (C): HA 4.492 4.492 4.596 -0.104 RESID 40 (C): C 175.659 175.659 174.862 0.797 RESID 40 (C): CA 59.558 59.558 59.731 -0.173 RESID 40 (C): CB 30.181 30.181 30.629 -0.448 RESID 40 (C): H 7.838 7.838 7.817 0.021 RESID 41 (G): N 108.697 108.697 109.722 -1.025 RESID 41 (G): C 174.261 174.261 173.398 0.863 RESID 41 (G): CA 46.283 46.283 46.202 0.081 RESID 41 (G): H 8.109 8.109 8.154 -0.045 RESID 42 (F): N 124.198 124.198 117.551 6.647 RESID 42 (F): HA 4.579 4.579 4.898 -0.319 RESID 42 (F): C 172.886 172.886 173.935 -1.049 RESID 42 (F): CA 58.164 58.164 53.950 4.214 RESID 42 (F): CB 38.872 38.872 41.062 -2.189 RESID 42 (F): H 8.140 8.140 7.733 0.407 RESID 43 (D): N 129.158 129.158 121.169 7.989 RESID 43 (D): HA 5.377 5.377 4.577 0.799 RESID 43 (D): C 175.493 175.493 175.100 0.393 RESID 43 (D): CA 51.991 51.991 53.606 -1.615 RESID 43 (D): CB 42.089 42.089 42.281 -0.192 RESID 43 (D): H 7.830 7.830 8.550 -0.720 RESID 44 (Y): N 121.015 121.015 116.286 4.729 RESID 44 (Y): HA 5.072 5.072 5.017 0.055 RESID 44 (Y): C 173.882 173.882 173.469 0.413 RESID 44 (Y): CA 54.551 54.551 56.734 -2.183 RESID 44 (Y): CB 41.061 41.061 39.496 1.565 RESID 44 (Y): H 9.264 9.264 7.700 1.564 RESID 45 (C): N 121.008 121.008 121.156 -0.148 RESID 45 (C): HA 5.157 5.157 4.733 0.424 RESID 45 (C): C 178.385 178.385 175.850 2.535 RESID 45 (C): CA 56.934 56.934 60.057 -3.123 RESID 45 (C): CB 31.953 31.953 29.867 2.086 RESID 45 (C): H 8.420 8.420 8.907 -0.487 RESID 46 (T): N 120.657 120.657 121.170 -0.513 RESID 46 (T): HA 4.090 4.090 4.157 -0.067 RESID 46 (T): C 174.593 174.593 175.512 -0.919 RESID 46 (T): CA 64.084 64.084 64.609 -0.525 RESID 46 (T): CB 66.577 66.577 68.694 -2.117 RESID 46 (T): H 8.518 8.518 8.595 -0.077 RESID 47 (K): N 124.516 124.516 120.929 3.587 RESID 47 (K): HA 4.377 4.377 4.191 0.186 RESID 47 (K): C 177.319 177.319 177.666 -0.347 RESID 47 (K): CA 58.163 58.163 58.942 -0.779 RESID 47 (K): CB 32.753 32.753 32.191 0.561 RESID 47 (K): H 9.452 9.452 7.995 1.457 RESID 48 (C): N 116.543 116.543 115.821 0.722 RESID 48 (C): HA 4.817 4.817 4.724 0.093 RESID 48 (C): C 175.920 175.920 174.624 1.296 RESID 48 (C): CA 57.997 57.997 58.620 -0.623 RESID 48 (C): CB 32.109 32.109 28.627 3.482 RESID 48 (C): H 8.244 8.244 8.208 0.036 RESID 49 (L): N 118.590 118.590 118.675 -0.085 RESID 49 (L): HA 4.247 4.247 4.272 -0.025 RESID 49 (L): C 176.916 176.916 175.668 1.248 RESID 49 (L): CA 56.333 56.333 55.777 0.556 RESID 49 (L): CB 36.861 36.861 39.350 -2.489 RESID 49 (L): H 8.181 8.181 8.108 0.073 RESID 50 (C): N 115.484 115.484 116.872 -1.388 RESID 50 (C): HA 4.938 4.938 4.693 0.245 RESID 50 (C): C 173.194 173.194 173.811 -0.617 RESID 50 (C): CA 57.589 57.589 56.481 1.108 RESID 50 (C): CB 30.662 30.662 31.458 -0.796 RESID 50 (C): H 8.001 8.001 7.704 0.297 RESID 51 (N): N 116.975 116.975 120.844 -3.869 RESID 51 (N): HA 4.427 4.427 4.595 -0.168 RESID 51 (N): C 174.640 174.640 174.652 -0.012 RESID 51 (N): CA 54.190 54.190 54.408 -0.218 RESID 51 (N): CB 38.421 38.421 38.773 -0.352 RESID 51 (N): H 8.453 8.453 8.678 -0.225 RESID 52 (Y): N 123.645 123.645 124.336 -0.691 RESID 52 (Y): HA 3.628 3.628 4.237 -0.609 RESID 52 (Y): C 173.953 173.953 175.343 -1.390 RESID 52 (Y): CA 61.742 61.742 58.925 2.817 RESID 52 (Y): CB 37.030 37.030 39.219 -2.189 RESID 52 (Y): H 8.903 8.903 8.406 0.497 RESID 53 (H): N 123.135 123.135 122.208 0.927 RESID 53 (H): HA 4.673 4.673 4.281 0.392 RESID 53 (H): C 173.360 173.360 174.889 -1.529 RESID 53 (H): CA 51.116 51.116 57.458 -6.342 RESID 53 (H): CB 29.297 29.297 28.061 1.236 RESID 53 (H): H 5.918 5.918 7.920 -2.002 RESID 54 (T): N 110.786 110.786 115.959 -5.173 RESID 54 (T): HA 3.786 3.786 4.652 -0.866 RESID 54 (T): C 175.778 175.778 175.864 -0.086 RESID 54 (T): CA 62.088 62.088 62.481 -0.393 RESID 54 (T): CB 68.634 68.634 70.364 -1.730 RESID 54 (T): H 7.632 7.632 7.959 -0.327 RESID 55 (T): N 113.157 113.157 115.975 -2.818 RESID 55 (T): HA 4.656 4.656 4.166 0.490 RESID 55 (T): C 175.209 175.209 175.799 -0.590 RESID 55 (T): CA 60.909 60.909 64.674 -3.765 RESID 55 (T): CB 68.720 68.720 68.988 -0.268 RESID 55 (T): H 7.746 7.746 8.597 -0.851 RESID 56 (K): N 122.548 122.548 118.586 3.962 RESID 56 (K): HA 4.247 4.247 4.529 -0.282 RESID 56 (K): C 176.726 176.726 175.743 0.983 RESID 56 (K): CA 56.714 56.714 56.368 0.346 RESID 56 (K): CB 32.279 32.279 34.292 -2.013 RESID 56 (K): H 8.344 8.344 8.334 0.010 RESID 57 (D): N 119.260 119.260 117.597 1.663 RESID 57 (D): HA 4.684 4.684 5.027 -0.343 RESID 57 (D): C 176.323 176.323 176.596 -0.273 RESID 57 (D): CA 53.331 53.331 53.214 0.117 RESID 57 (D): CB 41.168 41.168 42.722 -1.554 RESID 57 (D): H 8.201 8.201 8.334 -0.133 N HA C CA CB H RESID 15 (K): 0.979 -0.232 -0.844 0.292 0.895 -0.059 RESID 16 (A): 1.906 -0.331 -1.027 -0.045 0.415 -0.265 RESID 17 (C): 2.666 0.210 2.152 0.103 1.570 1.300 RESID 18 (I): 4.541 -0.127 -0.405 -0.238 -0.307 -1.272 RESID 19 (R): 2.216 0.040 1.098 -0.565 0.839 1.079 RESID 20 (C): 5.520 0.155 4.999 2.002 3.054 0.721 RESID 21 (N): 1.269 -0.037 0.172 0.732 2.050 0.348 RESID 22 (S): 5.043 -0.075 ----- 1.138 -2.662 0.478 RESID 23 (P): ----- -0.160 ----- 1.119 0.859 ----- RESID 24 (A): -1.746 -0.029 -0.200 -0.225 -1.960 0.020 RESID 25 (K): -4.481 0.166 0.480 0.447 0.467 -0.364 RESID 26 (Y): -1.344 0.441 -1.725 -2.158 0.905 0.418 RESID 27 (D): -0.210 -0.193 -0.171 -1.193 0.595 -0.327 RESID 28 (C): -0.498 -0.266 -0.352 -0.856 -0.325 -0.042 RESID 29 (Y): 4.081 0.148 1.357 -1.192 -1.401 0.299 RESID 30 (L): 2.324 -0.579 1.633 -0.042 -0.293 0.101 RESID 31 (Q): -0.034 -0.535 -1.023 -0.145 -1.052 -0.261 RESID 32 (R): 5.849 0.108 -0.541 -0.799 2.750 -0.562 RESID 33 (A): 7.822 -0.112 -0.671 -1.235 -1.962 -0.027 RESID 34 (T): -3.988 0.082 -0.750 -0.020 0.315 0.205 RESID 35 (C): 6.150 -0.225 0.984 0.136 2.632 0.594 RESID 36 (K): -1.930 0.011 0.881 0.630 0.790 0.224 RESID 37 (R): 7.110 -0.326 0.463 1.140 -0.459 1.924 RESID 38 (E): 4.829 -0.118 -0.017 -0.879 -0.816 0.045 RESID 39 (G): 6.787 ----- -0.853 -0.687 ----- 0.307 RESID 40 (C): 5.626 -0.104 0.797 -0.173 -0.448 0.021 RESID 41 (G): -1.025 ----- 0.863 0.081 ----- -0.045 RESID 42 (F): 6.647 -0.319 -1.049 4.214 -2.189 0.407 RESID 43 (D): 7.989 0.799 0.393 -1.615 -0.192 -0.720 RESID 44 (Y): 4.729 0.055 0.413 -2.183 1.565 1.564 RESID 45 (C): -0.148 0.424 2.535 -3.123 2.086 -0.487 RESID 46 (T): -0.513 -0.067 -0.919 -0.525 -2.117 -0.077 RESID 47 (K): 3.587 0.186 -0.347 -0.779 0.561 1.457 RESID 48 (C): 0.722 0.093 1.296 -0.623 3.482 0.036 RESID 49 (L): -0.085 -0.025 1.248 0.556 -2.489 0.073 RESID 50 (C): -1.388 0.245 -0.617 1.108 -0.796 0.297 RESID 51 (N): -3.869 -0.168 -0.012 -0.218 -0.352 -0.225 RESID 52 (Y): -0.691 -0.609 -1.390 2.817 -2.189 0.497 RESID 53 (H): 0.927 0.392 -1.529 -6.342 1.236 -2.002 RESID 54 (T): -5.173 -0.866 -0.086 -0.393 -1.730 -0.327 RESID 55 (T): -2.818 0.490 -0.590 -3.765 -0.268 -0.851 RESID 56 (K): 3.962 -0.282 0.983 0.346 -2.013 0.010 RESID 57 (D): 1.663 -0.343 -0.273 0.117 -1.554 -0.133 DATA CS_STAT_INFO N RMS: 3.927 ppm Count: 43 Average Difference: -1.755 +/- 3.555 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 46 Average Difference: 0.035 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 42 Average Difference: -0.174 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.683 ppm Count: 44 Average Difference: 0.336 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 1.601 ppm Count: 42 Average Difference: -0.022 +/- 1.620 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 43 Average Difference: -0.102 +/- 0.705 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.043 0.871 RESID 14 (L): HA 4.914 4.914 4.508 0.406 RESID 14 (L): C 176.963 176.963 176.953 0.010 RESID 14 (L): CA 54.055 54.055 55.027 -0.972 RESID 14 (L): CB 44.013 44.013 42.699 1.314 RESID 14 (L): H 8.089 8.089 7.790 0.299 RESID 15 (K): N 121.013 121.013 120.255 0.758 RESID 15 (K): HA 4.323 4.323 4.516 -0.193 RESID 15 (K): C 174.711 174.711 175.565 -0.854 RESID 15 (K): CA 53.956 53.956 54.485 -0.529 RESID 15 (K): CB 35.171 35.171 34.689 0.482 RESID 15 (K): H 8.548 8.548 8.650 -0.102 RESID 16 (A): N 124.835 124.835 124.427 0.408 RESID 16 (A): HA 4.424 4.424 4.834 -0.410 RESID 16 (A): C 176.513 176.513 177.140 -0.627 RESID 16 (A): CA 50.701 50.701 50.447 0.254 RESID 16 (A): CB 19.404 19.404 19.020 0.384 RESID 16 (A): H 8.119 8.119 8.382 -0.263 RESID 17 (C): N 125.963 125.963 122.859 3.104 RESID 17 (C): HA 4.530 4.530 4.221 0.309 RESID 17 (C): C 179.428 179.428 177.054 2.374 RESID 17 (C): CA 59.687 59.687 60.301 -0.614 RESID 17 (C): CB 31.087 31.087 29.670 1.417 RESID 17 (C): H 9.517 9.517 8.151 1.366 RESID 18 (I): N 124.917 124.917 122.713 2.204 RESID 18 (I): HA 4.039 4.039 4.178 -0.139 RESID 18 (I): C 175.825 175.825 175.926 -0.101 RESID 18 (I): CA 62.353 62.353 62.800 -0.447 RESID 18 (I): CB 37.671 37.671 37.298 0.373 RESID 18 (I): H 7.244 7.244 8.515 -1.271 RESID 19 (R): N 124.247 124.247 123.223 1.024 RESID 19 (R): HA 4.235 4.235 4.217 0.018 RESID 19 (R): C 177.413 177.413 176.645 0.768 RESID 19 (R): CA 57.820 57.820 58.438 -0.618 RESID 19 (R): CB 31.496 31.496 30.705 0.791 RESID 19 (R): H 9.392 9.392 8.215 1.177 RESID 20 (C): N 118.959 118.959 114.333 4.626 RESID 20 (C): HA 4.933 4.933 4.766 0.167 RESID 20 (C): C 178.409 178.409 173.415 4.994 RESID 20 (C): CA 58.663 58.663 56.785 1.878 RESID 20 (C): CB 32.067 32.067 28.703 3.364 RESID 20 (C): H 8.541 8.541 7.910 0.631 RESID 21 (N): N 120.450 120.450 118.862 1.588 RESID 21 (N): HA 4.422 4.422 4.606 -0.184 RESID 21 (N): C 174.237 174.237 173.862 0.375 RESID 21 (N): CA 55.172 55.172 54.148 1.024 RESID 21 (N): CB 38.545 38.545 37.236 1.309 RESID 21 (N): H 8.533 8.533 8.070 0.463 RESID 22 (S): N 119.717 119.717 115.960 3.757 RESID 22 (S): HA 4.643 4.643 4.866 -0.223 RESID 22 (S): CA 58.269 58.269 55.538 2.731 RESID 22 (S): CB 61.998 61.998 65.717 -3.719 RESID 22 (S): H 8.742 8.742 8.072 0.670 RESID 23 (P): HA 4.375 4.375 4.660 -0.285 RESID 23 (P): CA 64.211 64.211 62.983 1.228 RESID 23 (P): CB 31.883 31.883 30.599 1.284 RESID 24 (A): N 126.670 126.670 128.615 -1.945 RESID 24 (A): HA 4.756 4.756 4.853 -0.097 RESID 24 (A): C 176.157 176.157 176.362 -0.205 RESID 24 (A): CA 49.817 49.817 50.053 -0.236 RESID 24 (A): CB 19.920 19.920 21.757 -1.837 RESID 24 (A): H 8.732 8.732 8.922 -0.190 RESID 25 (K): N 122.456 122.456 127.210 -4.754 RESID 25 (K): HA 4.260 4.260 4.087 0.173 RESID 25 (K): C 175.612 175.612 175.301 0.311 RESID 25 (K): CA 56.269 56.269 55.351 0.918 RESID 25 (K): CB 32.912 32.912 31.762 1.150 RESID 25 (K): H 8.045 8.045 8.318 -0.273 RESID 26 (Y): N 128.452 128.452 130.010 -1.558 RESID 26 (Y): HA 5.275 5.275 4.688 0.587 RESID 26 (Y): C 173.550 173.550 175.335 -1.785 RESID 26 (Y): CA 54.572 54.572 57.434 -2.862 RESID 26 (Y): CB 40.463 40.463 39.343 1.120 RESID 26 (Y): H 8.734 8.734 8.100 0.634 RESID 27 (D): N 129.563 129.563 129.671 -0.108 RESID 27 (D): HA 4.525 4.525 4.587 -0.062 RESID 27 (D): C 175.920 175.920 175.544 0.376 RESID 27 (D): CA 51.470 51.470 52.631 -1.161 RESID 27 (D): CB 42.426 42.426 41.235 1.191 RESID 27 (D): H 8.714 8.714 8.983 -0.269 RESID 28 (C): N 122.534 122.534 124.087 -1.553 RESID 28 (C): HA 3.753 3.753 3.995 -0.242 RESID 28 (C): C 175.043 175.043 175.226 -0.183 RESID 28 (C): CA 58.504 58.504 59.888 -1.384 RESID 28 (C): CB 26.501 26.501 27.011 -0.510 RESID 28 (C): H 8.226 8.226 8.343 -0.117 RESID 29 (Y): N 123.853 123.853 118.469 5.384 RESID 29 (Y): HA 4.319 4.319 4.174 0.145 RESID 29 (Y): C 177.722 177.722 176.427 1.295 RESID 29 (Y): CA 59.695 59.695 60.908 -1.213 RESID 29 (Y): CB 37.305 37.305 38.682 -1.377 RESID 29 (Y): H 8.206 8.206 7.997 0.209 RESID 30 (L): N 117.184 117.184 114.625 2.559 RESID 30 (L): HA 4.068 4.068 4.666 -0.598 RESID 30 (L): C 177.058 177.058 175.667 1.391 RESID 30 (L): CA 53.970 53.970 53.976 -0.006 RESID 30 (L): CB 42.216 42.216 42.483 -0.267 RESID 30 (L): H 7.681 7.681 7.597 0.084 RESID 31 (Q): N 115.267 115.267 115.676 -0.409 RESID 31 (Q): HA 3.551 3.551 4.066 -0.515 RESID 31 (Q): C 173.739 173.739 174.686 -0.947 RESID 31 (Q): CA 57.133 57.133 57.280 -0.147 RESID 31 (Q): CB 25.119 25.119 26.251 -1.132 RESID 31 (Q): H 7.740 7.740 8.072 -0.332 RESID 32 (R): N 120.485 120.485 114.838 5.647 RESID 32 (R): HA 5.053 5.053 5.202 -0.149 RESID 32 (R): C 173.384 173.384 174.005 -0.621 RESID 32 (R): CA 52.928 52.928 53.421 -0.493 RESID 32 (R): CB 36.499 36.499 33.852 2.647 RESID 32 (R): H 7.213 7.213 7.734 -0.521 RESID 33 (A): N 130.237 130.237 122.332 7.905 RESID 33 (A): HA 5.295 5.295 5.114 0.181 RESID 33 (A): C 174.522 174.522 175.086 -0.564 RESID 33 (A): CA 49.099 49.099 50.327 -1.228 RESID 33 (A): CB 20.309 20.309 22.242 -1.933 RESID 33 (A): H 8.763 8.763 8.674 0.089 RESID 34 (T): N 114.351 114.351 116.625 -2.274 RESID 34 (T): HA 4.904 4.904 4.831 0.073 RESID 34 (T): C 173.597 173.597 174.464 -0.867 RESID 34 (T): CA 60.450 60.450 60.410 0.040 RESID 34 (T): CB 70.553 70.553 69.535 1.018 RESID 34 (T): H 8.269 8.269 8.005 0.264 RESID 35 (C): N 133.180 133.180 127.189 5.991 RESID 35 (C): HA 3.909 3.909 4.181 -0.272 RESID 35 (C): C 175.825 175.825 175.527 0.298 RESID 35 (C): CA 61.216 61.216 60.212 1.004 RESID 35 (C): CB 31.563 31.563 28.264 3.299 RESID 35 (C): H 9.133 9.133 8.411 0.722 RESID 36 (K): N 125.753 125.753 128.415 -2.662 RESID 36 (K): HA 4.324 4.324 4.056 0.268 RESID 36 (K): C 176.323 176.323 177.120 -0.797 RESID 36 (K): CA 55.921 55.921 57.530 -1.609 RESID 36 (K): CB 32.422 32.422 32.303 0.119 RESID 36 (K): H 8.343 8.343 7.975 0.368 RESID 37 (R): N 127.726 127.726 121.661 6.065 RESID 37 (R): HA 4.133 4.133 4.203 -0.070 RESID 37 (R): C 177.650 177.650 178.307 -0.657 RESID 37 (R): CA 56.595 56.595 56.623 -0.028 RESID 37 (R): CB 30.759 30.759 30.337 0.422 RESID 37 (R): H 9.381 9.381 7.685 1.696 RESID 38 (E): N 131.710 131.710 125.254 6.456 RESID 38 (E): HA 3.933 3.933 4.061 -0.128 RESID 38 (E): C 177.342 177.342 178.082 -0.740 RESID 38 (E): CA 58.288 58.288 59.301 -1.013 RESID 38 (E): CB 28.628 28.628 29.159 -0.531 RESID 38 (E): H 9.079 9.079 8.672 0.407 RESID 39 (G): N 112.546 112.546 106.795 5.751 RESID 39 (G): C 173.431 173.431 174.642 -1.211 RESID 39 (G): CA 44.725 44.725 46.236 -1.511 RESID 39 (G): H 8.693 8.693 8.413 0.280 RESID 40 (C): N 123.383 123.383 118.769 4.614 RESID 40 (C): HA 4.492 4.492 4.665 -0.173 RESID 40 (C): C 175.659 175.659 175.300 0.359 RESID 40 (C): CA 59.558 59.558 59.936 -0.378 RESID 40 (C): CB 30.181 30.181 30.422 -0.241 RESID 40 (C): H 7.838 7.838 7.671 0.167 RESID 41 (G): N 108.697 108.697 109.732 -1.035 RESID 41 (G): C 174.261 174.261 173.363 0.898 RESID 41 (G): CA 46.283 46.283 46.243 0.040 RESID 41 (G): H 8.109 8.109 8.220 -0.111 RESID 42 (F): N 124.198 124.198 117.506 6.692 RESID 42 (F): HA 4.579 4.579 4.897 -0.318 RESID 42 (F): C 172.886 172.886 173.853 -0.967 RESID 42 (F): CA 58.164 58.164 54.019 4.145 RESID 42 (F): CB 38.872 38.872 41.064 -2.192 RESID 42 (F): H 8.140 8.140 7.725 0.415 RESID 43 (D): N 129.158 129.158 121.315 7.843 RESID 43 (D): HA 5.377 5.377 4.833 0.544 RESID 43 (D): C 175.493 175.493 175.192 0.301 RESID 43 (D): CA 51.991 51.991 53.405 -1.414 RESID 43 (D): CB 42.089 42.089 42.428 -0.339 RESID 43 (D): H 7.830 7.830 8.545 -0.715 RESID 44 (Y): N 121.015 121.015 116.569 4.446 RESID 44 (Y): HA 5.072 5.072 5.057 0.015 RESID 44 (Y): C 173.882 173.882 173.685 0.197 RESID 44 (Y): CA 54.551 54.551 56.519 -1.968 RESID 44 (Y): CB 41.061 41.061 39.866 1.195 RESID 44 (Y): H 9.264 9.264 7.717 1.547 RESID 45 (C): N 121.008 121.008 122.201 -1.193 RESID 45 (C): HA 5.157 5.157 5.030 0.127 RESID 45 (C): C 178.385 178.385 176.026 2.359 RESID 45 (C): CA 56.934 56.934 59.409 -2.475 RESID 45 (C): CB 31.953 31.953 29.105 2.848 RESID 45 (C): H 8.420 8.420 8.894 -0.474 RESID 46 (T): N 120.657 120.657 120.404 0.253 RESID 46 (T): HA 4.090 4.090 4.207 -0.117 RESID 46 (T): C 174.593 174.593 174.605 -0.012 RESID 46 (T): CA 64.084 64.084 63.430 0.654 RESID 46 (T): CB 66.577 66.577 68.833 -2.256 RESID 46 (T): H 8.518 8.518 8.769 -0.251 RESID 47 (K): N 124.516 124.516 120.454 4.062 RESID 47 (K): HA 4.377 4.377 4.272 0.105 RESID 47 (K): C 177.319 177.319 176.944 0.375 RESID 47 (K): CA 58.163 58.163 59.043 -0.880 RESID 47 (K): CB 32.753 32.753 32.078 0.675 RESID 47 (K): H 9.452 9.452 8.334 1.118 RESID 48 (C): N 116.543 116.543 116.341 0.202 RESID 48 (C): HA 4.817 4.817 4.648 0.169 RESID 48 (C): C 175.920 175.920 175.271 0.649 RESID 48 (C): CA 57.997 57.997 57.870 0.127 RESID 48 (C): CB 32.109 32.109 27.982 4.127 RESID 48 (C): H 8.244 8.244 8.265 -0.021 RESID 49 (L): N 118.590 118.590 120.145 -1.555 RESID 49 (L): HA 4.247 4.247 4.291 -0.044 RESID 49 (L): C 176.916 176.916 176.295 0.621 RESID 49 (L): CA 56.333 56.333 56.094 0.239 RESID 49 (L): CB 36.861 36.861 39.077 -2.216 RESID 49 (L): H 8.181 8.181 8.134 0.047 RESID 50 (C): N 115.484 115.484 116.578 -1.094 RESID 50 (C): HA 4.938 4.938 4.683 0.255 RESID 50 (C): C 173.194 173.194 174.011 -0.817 RESID 50 (C): CA 57.589 57.589 55.916 1.673 RESID 50 (C): CB 30.662 30.662 31.128 -0.466 RESID 50 (C): H 8.001 8.001 7.711 0.290 RESID 51 (N): N 116.975 116.975 120.360 -3.385 RESID 51 (N): HA 4.427 4.427 4.603 -0.176 RESID 51 (N): C 174.640 174.640 175.249 -0.609 RESID 51 (N): CA 54.190 54.190 54.511 -0.321 RESID 51 (N): CB 38.421 38.421 38.941 -0.520 RESID 51 (N): H 8.453 8.453 8.682 -0.229 RESID 52 (Y): N 123.645 123.645 125.137 -1.492 RESID 52 (Y): HA 3.628 3.628 4.258 -0.630 RESID 52 (Y): C 173.953 173.953 175.016 -1.063 RESID 52 (Y): CA 61.742 61.742 58.923 2.819 RESID 52 (Y): CB 37.030 37.030 39.097 -2.067 RESID 52 (Y): H 8.903 8.903 8.441 0.462 RESID 53 (H): N 123.135 123.135 123.596 -0.461 RESID 53 (H): HA 4.673 4.673 4.308 0.365 RESID 53 (H): C 173.360 173.360 175.569 -2.209 RESID 53 (H): CA 51.116 51.116 57.122 -6.006 RESID 53 (H): CB 29.297 29.297 28.720 0.577 RESID 53 (H): H 5.918 5.918 7.916 -1.998 RESID 54 (T): N 110.786 110.786 118.121 -7.335 RESID 54 (T): HA 3.786 3.786 4.601 -0.815 RESID 54 (T): C 175.778 175.778 175.222 0.556 RESID 54 (T): CA 62.088 62.088 63.256 -1.168 RESID 54 (T): CB 68.634 68.634 69.720 -1.086 RESID 54 (T): H 7.632 7.632 8.283 -0.651 RESID 55 (T): N 113.157 113.157 114.296 -1.139 RESID 55 (T): HA 4.656 4.656 4.450 0.206 RESID 55 (T): C 175.209 175.209 174.472 0.737 RESID 55 (T): CA 60.909 60.909 62.965 -2.056 RESID 55 (T): CB 68.720 68.720 69.408 -0.688 RESID 55 (T): H 7.746 7.746 8.215 -0.469 RESID 56 (K): N 122.548 122.548 120.933 1.615 RESID 56 (K): HA 4.247 4.247 4.623 -0.376 RESID 56 (K): C 176.726 176.726 174.563 2.163 RESID 56 (K): CA 56.714 56.714 55.084 1.630 RESID 56 (K): CB 32.279 32.279 35.140 -2.861 RESID 56 (K): H 8.344 8.344 7.896 0.448 RESID 57 (D): N 119.260 119.260 120.462 -1.202 RESID 57 (D): HA 4.684 4.684 4.434 0.250 RESID 57 (D): C 176.323 176.323 176.904 -0.581 RESID 57 (D): CA 53.331 53.331 54.401 -1.071 RESID 57 (D): CB 41.168 41.168 40.554 0.614 RESID 57 (D): H 8.201 8.201 8.471 -0.270 N HA C CA CB H RESID 15 (K): 0.758 -0.193 -0.854 -0.529 0.482 -0.102 RESID 16 (A): 0.408 -0.410 -0.627 0.254 0.384 -0.263 RESID 17 (C): 3.104 0.309 2.374 -0.614 1.417 1.366 RESID 18 (I): 2.204 -0.139 -0.101 -0.447 0.373 -1.271 RESID 19 (R): 1.024 0.018 0.768 -0.618 0.791 1.177 RESID 20 (C): 4.626 0.167 4.994 1.878 3.364 0.631 RESID 21 (N): 1.588 -0.184 0.375 1.024 1.309 0.463 RESID 22 (S): 3.757 -0.223 ----- 2.731 -3.719 0.670 RESID 23 (P): ----- -0.285 ----- 1.228 1.284 ----- RESID 24 (A): -1.945 -0.097 -0.205 -0.236 -1.837 -0.190 RESID 25 (K): -4.754 0.173 0.311 0.918 1.150 -0.273 RESID 26 (Y): -1.558 0.587 -1.785 -2.862 1.120 0.634 RESID 27 (D): -0.108 -0.062 0.376 -1.161 1.191 -0.269 RESID 28 (C): -1.553 -0.242 -0.183 -1.384 -0.510 -0.117 RESID 29 (Y): 5.384 0.145 1.295 -1.213 -1.377 0.209 RESID 30 (L): 2.559 -0.598 1.391 -0.006 -0.267 0.084 RESID 31 (Q): -0.409 -0.515 -0.947 -0.147 -1.132 -0.332 RESID 32 (R): 5.647 -0.149 -0.621 -0.493 2.647 -0.521 RESID 33 (A): 7.905 0.181 -0.564 -1.228 -1.933 0.089 RESID 34 (T): -2.274 0.073 -0.867 0.040 1.018 0.264 RESID 35 (C): 5.991 -0.272 0.298 1.004 3.299 0.722 RESID 36 (K): -2.662 0.268 -0.797 -1.609 0.119 0.368 RESID 37 (R): 6.065 -0.070 -0.657 -0.028 0.422 1.696 RESID 38 (E): 6.456 -0.128 -0.740 -1.013 -0.531 0.407 RESID 39 (G): 5.751 ----- -1.211 -1.511 ----- 0.280 RESID 40 (C): 4.614 -0.173 0.359 -0.378 -0.241 0.167 RESID 41 (G): -1.035 ----- 0.898 0.040 ----- -0.111 RESID 42 (F): 6.692 -0.318 -0.967 4.145 -2.192 0.415 RESID 43 (D): 7.843 0.544 0.301 -1.414 -0.339 -0.715 RESID 44 (Y): 4.446 0.015 0.197 -1.968 1.195 1.547 RESID 45 (C): -1.193 0.127 2.359 -2.475 2.848 -0.474 RESID 46 (T): 0.253 -0.117 -0.012 0.654 -2.256 -0.251 RESID 47 (K): 4.062 0.105 0.375 -0.880 0.675 1.118 RESID 48 (C): 0.202 0.169 0.649 0.127 4.127 -0.021 RESID 49 (L): -1.555 -0.044 0.621 0.239 -2.216 0.047 RESID 50 (C): -1.094 0.255 -0.817 1.673 -0.466 0.290 RESID 51 (N): -3.385 -0.176 -0.609 -0.321 -0.520 -0.229 RESID 52 (Y): -1.492 -0.630 -1.063 2.819 -2.067 0.462 RESID 53 (H): -0.461 0.365 -2.209 -6.006 0.577 -1.998 RESID 54 (T): -7.335 -0.815 0.556 -1.168 -1.086 -0.651 RESID 55 (T): -1.139 0.206 0.737 -2.056 -0.688 -0.469 RESID 56 (K): 1.615 -0.376 2.163 1.630 -2.861 0.448 RESID 57 (D): -1.202 0.250 -0.581 -1.071 0.614 -0.270 DATA CS_STAT_INFO N RMS: 3.795 ppm Count: 43 Average Difference: -1.364 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 46 Average Difference: 0.037 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 42 Average Difference: -0.119 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 44 Average Difference: 0.305 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 1.723 ppm Count: 42 Average Difference: -0.130 +/- 1.739 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 43 Average Difference: -0.124 +/- 0.694 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.651 0.263 RESID 14 (L): HA 4.914 4.914 4.407 0.507 RESID 14 (L): C 176.963 176.963 176.901 0.062 RESID 14 (L): CA 54.055 54.055 55.853 -1.798 RESID 14 (L): CB 44.013 44.013 42.605 1.408 RESID 14 (L): H 8.089 8.089 7.860 0.229 RESID 15 (K): N 121.013 121.013 121.748 -0.735 RESID 15 (K): HA 4.323 4.323 4.549 -0.226 RESID 15 (K): C 174.711 174.711 175.212 -0.501 RESID 15 (K): CA 53.956 53.956 53.873 0.083 RESID 15 (K): CB 35.171 35.171 35.036 0.135 RESID 15 (K): H 8.548 8.548 8.405 0.143 RESID 16 (A): N 124.835 124.835 123.381 1.454 RESID 16 (A): HA 4.424 4.424 4.889 -0.465 RESID 16 (A): C 176.513 176.513 177.308 -0.795 RESID 16 (A): CA 50.701 50.701 50.559 0.142 RESID 16 (A): CB 19.404 19.404 19.286 0.118 RESID 16 (A): H 8.119 8.119 8.357 -0.238 RESID 17 (C): N 125.963 125.963 122.647 3.316 RESID 17 (C): HA 4.530 4.530 4.308 0.222 RESID 17 (C): C 179.428 179.428 177.134 2.294 RESID 17 (C): CA 59.687 59.687 58.925 0.762 RESID 17 (C): CB 31.087 31.087 29.565 1.522 RESID 17 (C): H 9.517 9.517 8.266 1.251 RESID 18 (I): N 124.917 124.917 121.652 3.265 RESID 18 (I): HA 4.039 4.039 4.163 -0.124 RESID 18 (I): C 175.825 175.825 175.885 -0.060 RESID 18 (I): CA 62.353 62.353 62.740 -0.387 RESID 18 (I): CB 37.671 37.671 37.710 -0.039 RESID 18 (I): H 7.244 7.244 8.506 -1.262 RESID 19 (R): N 124.247 124.247 120.893 3.354 RESID 19 (R): HA 4.235 4.235 4.347 -0.112 RESID 19 (R): C 177.413 177.413 176.682 0.731 RESID 19 (R): CA 57.820 57.820 58.166 -0.346 RESID 19 (R): CB 31.496 31.496 31.169 0.327 RESID 19 (R): H 9.392 9.392 8.399 0.993 RESID 20 (C): N 118.959 118.959 114.950 4.009 RESID 20 (C): HA 4.933 4.933 4.795 0.138 RESID 20 (C): C 178.409 178.409 173.640 4.769 RESID 20 (C): CA 58.663 58.663 57.587 1.076 RESID 20 (C): CB 32.067 32.067 29.717 2.350 RESID 20 (C): H 8.541 8.541 8.092 0.449 RESID 21 (N): N 120.450 120.450 119.376 1.074 RESID 21 (N): HA 4.422 4.422 4.492 -0.070 RESID 21 (N): C 174.237 174.237 174.145 0.092 RESID 21 (N): CA 55.172 55.172 54.299 0.873 RESID 21 (N): CB 38.545 38.545 37.349 1.196 RESID 21 (N): H 8.533 8.533 8.065 0.468 RESID 22 (S): N 119.717 119.717 111.858 7.859 RESID 22 (S): HA 4.643 4.643 4.668 -0.025 RESID 22 (S): CA 58.269 58.269 56.595 1.674 RESID 22 (S): CB 61.998 61.998 63.672 -1.674 RESID 22 (S): H 8.742 8.742 8.142 0.600 RESID 23 (P): HA 4.375 4.375 4.713 -0.338 RESID 23 (P): CA 64.211 64.211 62.949 1.262 RESID 23 (P): CB 31.883 31.883 30.716 1.167 RESID 24 (A): N 126.670 126.670 128.822 -2.152 RESID 24 (A): HA 4.756 4.756 4.799 -0.043 RESID 24 (A): C 176.157 176.157 176.531 -0.374 RESID 24 (A): CA 49.817 49.817 49.836 -0.019 RESID 24 (A): CB 19.920 19.920 22.114 -2.194 RESID 24 (A): H 8.732 8.732 9.078 -0.346 RESID 25 (K): N 122.456 122.456 125.946 -3.490 RESID 25 (K): HA 4.260 4.260 4.166 0.094 RESID 25 (K): C 175.612 175.612 175.711 -0.099 RESID 25 (K): CA 56.269 56.269 56.278 -0.009 RESID 25 (K): CB 32.912 32.912 31.858 1.054 RESID 25 (K): H 8.045 8.045 8.293 -0.248 RESID 26 (Y): N 128.452 128.452 128.318 0.134 RESID 26 (Y): HA 5.275 5.275 4.704 0.571 RESID 26 (Y): C 173.550 173.550 175.451 -1.901 RESID 26 (Y): CA 54.572 54.572 57.410 -2.838 RESID 26 (Y): CB 40.463 40.463 39.308 1.155 RESID 26 (Y): H 8.734 8.734 8.124 0.610 RESID 27 (D): N 129.563 129.563 128.061 1.502 RESID 27 (D): HA 4.525 4.525 4.755 -0.230 RESID 27 (D): C 175.920 175.920 176.216 -0.296 RESID 27 (D): CA 51.470 51.470 52.458 -0.988 RESID 27 (D): CB 42.426 42.426 41.657 0.768 RESID 27 (D): H 8.714 8.714 8.756 -0.042 RESID 28 (C): N 122.534 122.534 121.779 0.755 RESID 28 (C): HA 3.753 3.753 4.008 -0.255 RESID 28 (C): C 175.043 175.043 174.961 0.082 RESID 28 (C): CA 58.504 58.504 59.960 -1.456 RESID 28 (C): CB 26.501 26.501 27.496 -0.995 RESID 28 (C): H 8.226 8.226 8.113 0.113 RESID 29 (Y): N 123.853 123.853 119.835 4.018 RESID 29 (Y): HA 4.319 4.319 4.210 0.109 RESID 29 (Y): C 177.722 177.722 176.130 1.592 RESID 29 (Y): CA 59.695 59.695 60.373 -0.679 RESID 29 (Y): CB 37.305 37.305 38.682 -1.377 RESID 29 (Y): H 8.206 8.206 7.638 0.568 RESID 30 (L): N 117.184 117.184 114.582 2.602 RESID 30 (L): HA 4.068 4.068 4.631 -0.563 RESID 30 (L): C 177.058 177.058 176.008 1.050 RESID 30 (L): CA 53.970 53.970 53.985 -0.015 RESID 30 (L): CB 42.216 42.216 42.923 -0.707 RESID 30 (L): H 7.681 7.681 7.475 0.206 RESID 31 (Q): N 115.267 115.267 115.888 -0.621 RESID 31 (Q): HA 3.551 3.551 4.122 -0.571 RESID 31 (Q): C 173.739 173.739 174.597 -0.858 RESID 31 (Q): CA 57.133 57.133 57.343 -0.210 RESID 31 (Q): CB 25.119 25.119 26.287 -1.168 RESID 31 (Q): H 7.740 7.740 7.995 -0.255 RESID 32 (R): N 120.485 120.485 115.155 5.330 RESID 32 (R): HA 5.053 5.053 5.274 -0.221 RESID 32 (R): C 173.384 173.384 173.602 -0.218 RESID 32 (R): CA 52.928 52.928 53.604 -0.676 RESID 32 (R): CB 36.499 36.499 34.883 1.616 RESID 32 (R): H 7.213 7.213 7.806 -0.593 RESID 33 (A): N 130.237 130.237 122.234 8.003 RESID 33 (A): HA 5.295 5.295 5.327 -0.032 RESID 33 (A): C 174.522 174.522 175.129 -0.607 RESID 33 (A): CA 49.099 49.099 50.170 -1.071 RESID 33 (A): CB 20.309 20.309 22.433 -2.124 RESID 33 (A): H 8.763 8.763 8.545 0.218 RESID 34 (T): N 114.351 114.351 117.423 -3.072 RESID 34 (T): HA 4.904 4.904 4.871 0.033 RESID 34 (T): C 173.597 173.597 174.545 -0.948 RESID 34 (T): CA 60.450 60.450 60.375 0.075 RESID 34 (T): CB 70.553 70.553 70.137 0.416 RESID 34 (T): H 8.269 8.269 7.913 0.356 RESID 35 (C): N 133.180 133.180 127.770 5.410 RESID 35 (C): HA 3.909 3.909 4.147 -0.238 RESID 35 (C): C 175.825 175.825 175.427 0.398 RESID 35 (C): CA 61.216 61.216 60.702 0.514 RESID 35 (C): CB 31.563 31.563 28.843 2.720 RESID 35 (C): H 9.133 9.133 8.564 0.569 RESID 36 (K): N 125.753 125.753 128.353 -2.600 RESID 36 (K): HA 4.324 4.324 4.145 0.179 RESID 36 (K): C 176.323 176.323 177.152 -0.829 RESID 36 (K): CA 55.921 55.921 56.833 -0.912 RESID 36 (K): CB 32.422 32.422 32.429 -0.007 RESID 36 (K): H 8.343 8.343 8.096 0.247 RESID 37 (R): N 127.726 127.726 122.319 5.407 RESID 37 (R): HA 4.133 4.133 4.200 -0.067 RESID 37 (R): C 177.650 177.650 177.968 -0.318 RESID 37 (R): CA 56.595 56.595 56.508 0.087 RESID 37 (R): CB 30.759 30.759 30.679 0.080 RESID 37 (R): H 9.381 9.381 7.563 1.818 RESID 38 (E): N 131.710 131.710 125.879 5.831 RESID 38 (E): HA 3.933 3.933 4.097 -0.164 RESID 38 (E): C 177.342 177.342 177.298 0.044 RESID 38 (E): CA 58.288 58.288 59.024 -0.736 RESID 38 (E): CB 28.628 28.628 29.095 -0.466 RESID 38 (E): H 9.079 9.079 8.713 0.366 RESID 39 (G): N 112.546 112.546 106.416 6.130 RESID 39 (G): C 173.431 173.431 174.901 -1.470 RESID 39 (G): CA 44.725 44.725 46.090 -1.365 RESID 39 (G): H 8.693 8.693 8.347 0.346 RESID 40 (C): N 123.383 123.383 118.803 4.580 RESID 40 (C): HA 4.492 4.492 4.583 -0.091 RESID 40 (C): C 175.659 175.659 175.295 0.364 RESID 40 (C): CA 59.558 59.558 59.817 -0.259 RESID 40 (C): CB 30.181 30.181 30.008 0.173 RESID 40 (C): H 7.838 7.838 7.947 -0.109 RESID 41 (G): N 108.697 108.697 109.784 -1.087 RESID 41 (G): C 174.261 174.261 173.228 1.033 RESID 41 (G): CA 46.283 46.283 46.359 -0.076 RESID 41 (G): H 8.109 8.109 8.175 -0.066 RESID 42 (F): N 124.198 124.198 117.542 6.656 RESID 42 (F): HA 4.579 4.579 4.892 -0.313 RESID 42 (F): C 172.886 172.886 173.960 -1.074 RESID 42 (F): CA 58.164 58.164 53.971 4.193 RESID 42 (F): CB 38.872 38.872 41.084 -2.212 RESID 42 (F): H 8.140 8.140 7.779 0.361 RESID 43 (D): N 129.158 129.158 121.488 7.670 RESID 43 (D): HA 5.377 5.377 4.744 0.633 RESID 43 (D): C 175.493 175.493 175.107 0.386 RESID 43 (D): CA 51.991 51.991 53.562 -1.571 RESID 43 (D): CB 42.089 42.089 42.351 -0.262 RESID 43 (D): H 7.830 7.830 8.522 -0.692 RESID 44 (Y): N 121.015 121.015 116.315 4.700 RESID 44 (Y): HA 5.072 5.072 5.099 -0.027 RESID 44 (Y): C 173.882 173.882 173.594 0.288 RESID 44 (Y): CA 54.551 54.551 56.938 -2.387 RESID 44 (Y): CB 41.061 41.061 39.005 2.057 RESID 44 (Y): H 9.264 9.264 7.686 1.578 RESID 45 (C): N 121.008 121.008 120.202 0.806 RESID 45 (C): HA 5.157 5.157 5.021 0.136 RESID 45 (C): C 178.385 178.385 175.975 2.410 RESID 45 (C): CA 56.934 56.934 59.364 -2.430 RESID 45 (C): CB 31.953 31.953 30.325 1.629 RESID 45 (C): H 8.420 8.420 8.781 -0.361 RESID 46 (T): N 120.657 120.657 121.356 -0.699 RESID 46 (T): HA 4.090 4.090 4.372 -0.282 RESID 46 (T): C 174.593 174.593 175.071 -0.478 RESID 46 (T): CA 64.084 64.084 63.892 0.192 RESID 46 (T): CB 66.577 66.577 69.030 -2.453 RESID 46 (T): H 8.518 8.518 8.592 -0.074 RESID 47 (K): N 124.516 124.516 121.887 2.629 RESID 47 (K): HA 4.377 4.377 4.219 0.158 RESID 47 (K): C 177.319 177.319 177.820 -0.501 RESID 47 (K): CA 58.163 58.163 58.623 -0.460 RESID 47 (K): CB 32.753 32.753 32.003 0.750 RESID 47 (K): H 9.452 9.452 8.369 1.083 RESID 48 (C): N 116.543 116.543 116.745 -0.202 RESID 48 (C): HA 4.817 4.817 4.403 0.414 RESID 48 (C): C 175.920 175.920 175.110 0.810 RESID 48 (C): CA 57.997 57.997 59.369 -1.372 RESID 48 (C): CB 32.109 32.109 27.238 4.871 RESID 48 (C): H 8.244 8.244 8.257 -0.013 RESID 49 (L): N 118.590 118.590 116.362 2.228 RESID 49 (L): HA 4.247 4.247 4.334 -0.087 RESID 49 (L): C 176.916 176.916 176.493 0.423 RESID 49 (L): CA 56.333 56.333 56.010 0.323 RESID 49 (L): CB 36.861 36.861 40.666 -3.805 RESID 49 (L): H 8.181 8.181 8.117 0.064 RESID 50 (C): N 115.484 115.484 116.506 -1.022 RESID 50 (C): HA 4.938 4.938 4.638 0.300 RESID 50 (C): C 173.194 173.194 173.839 -0.645 RESID 50 (C): CA 57.589 57.589 56.385 1.204 RESID 50 (C): CB 30.662 30.662 30.665 -0.002 RESID 50 (C): H 8.001 8.001 7.938 0.063 RESID 51 (N): N 116.975 116.975 119.207 -2.232 RESID 51 (N): HA 4.427 4.427 4.682 -0.255 RESID 51 (N): C 174.640 174.640 174.560 0.080 RESID 51 (N): CA 54.190 54.190 54.423 -0.234 RESID 51 (N): CB 38.421 38.421 38.764 -0.343 RESID 51 (N): H 8.453 8.453 8.567 -0.114 RESID 52 (Y): N 123.645 123.645 124.086 -0.441 RESID 52 (Y): HA 3.628 3.628 4.282 -0.654 RESID 52 (Y): C 173.953 173.953 177.030 -3.077 RESID 52 (Y): CA 61.742 61.742 59.971 1.771 RESID 52 (Y): CB 37.030 37.030 39.310 -2.280 RESID 52 (Y): H 8.903 8.903 8.302 0.601 RESID 53 (H): N 123.135 123.135 122.289 0.846 RESID 53 (H): HA 4.673 4.673 4.140 0.533 RESID 53 (H): C 173.360 173.360 176.368 -3.008 RESID 53 (H): CA 51.116 51.116 59.495 -8.379 RESID 53 (H): CB 29.297 29.297 29.505 -0.208 RESID 53 (H): H 5.918 5.918 7.959 -2.041 RESID 54 (T): N 110.786 110.786 111.243 -0.457 RESID 54 (T): HA 3.786 3.786 4.168 -0.382 RESID 54 (T): C 175.778 175.778 173.820 1.958 RESID 54 (T): CA 62.088 62.088 63.868 -1.780 RESID 54 (T): CB 68.634 68.634 67.240 1.394 RESID 54 (T): H 7.632 7.632 8.625 -0.993 RESID 55 (T): N 113.157 113.157 110.517 2.640 RESID 55 (T): HA 4.656 4.656 4.433 0.223 RESID 55 (T): C 175.209 175.209 173.944 1.265 RESID 55 (T): CA 60.909 60.909 60.518 0.391 RESID 55 (T): CB 68.720 68.720 70.442 -1.722 RESID 55 (T): H 7.746 7.746 7.343 0.403 RESID 56 (K): N 122.548 122.548 121.059 1.489 RESID 56 (K): HA 4.247 4.247 4.157 0.090 RESID 56 (K): C 176.726 176.726 176.603 0.123 RESID 56 (K): CA 56.714 56.714 58.189 -1.475 RESID 56 (K): CB 32.279 32.279 32.380 -0.101 RESID 56 (K): H 8.344 8.344 8.618 -0.274 RESID 57 (D): N 119.260 119.260 114.901 4.359 RESID 57 (D): HA 4.684 4.684 4.692 -0.008 RESID 57 (D): C 176.323 176.323 174.739 1.584 RESID 57 (D): CA 53.331 53.331 52.644 0.687 RESID 57 (D): CB 41.168 41.168 42.344 -1.176 RESID 57 (D): H 8.201 8.201 8.001 0.200 N HA C CA CB H RESID 15 (K): -0.735 -0.226 -0.501 0.083 0.135 0.143 RESID 16 (A): 1.454 -0.465 -0.795 0.142 0.118 -0.238 RESID 17 (C): 3.316 0.222 2.294 0.762 1.522 1.251 RESID 18 (I): 3.265 -0.124 -0.060 -0.387 -0.039 -1.262 RESID 19 (R): 3.354 -0.112 0.731 -0.346 0.327 0.993 RESID 20 (C): 4.009 0.138 4.769 1.076 2.350 0.449 RESID 21 (N): 1.074 -0.070 0.092 0.873 1.196 0.468 RESID 22 (S): 7.859 -0.025 ----- 1.674 -1.674 0.600 RESID 23 (P): ----- -0.338 ----- 1.262 1.167 ----- RESID 24 (A): -2.152 -0.043 -0.374 -0.019 -2.194 -0.346 RESID 25 (K): -3.490 0.094 -0.099 -0.009 1.054 -0.248 RESID 26 (Y): 0.134 0.571 -1.901 -2.838 1.155 0.610 RESID 27 (D): 1.502 -0.230 -0.296 -0.988 0.768 -0.042 RESID 28 (C): 0.755 -0.255 0.082 -1.456 -0.995 0.113 RESID 29 (Y): 4.018 0.109 1.592 -0.679 -1.377 0.568 RESID 30 (L): 2.602 -0.563 1.050 -0.015 -0.707 0.206 RESID 31 (Q): -0.621 -0.571 -0.858 -0.210 -1.168 -0.255 RESID 32 (R): 5.330 -0.221 -0.218 -0.676 1.616 -0.593 RESID 33 (A): 8.003 -0.032 -0.607 -1.071 -2.124 0.218 RESID 34 (T): -3.072 0.033 -0.948 0.075 0.416 0.356 RESID 35 (C): 5.410 -0.238 0.398 0.514 2.720 0.569 RESID 36 (K): -2.600 0.179 -0.829 -0.912 -0.007 0.247 RESID 37 (R): 5.407 -0.067 -0.318 0.087 0.080 1.818 RESID 38 (E): 5.831 -0.164 0.044 -0.736 -0.466 0.366 RESID 39 (G): 6.130 ----- -1.470 -1.365 ----- 0.346 RESID 40 (C): 4.580 -0.091 0.364 -0.259 0.173 -0.109 RESID 41 (G): -1.087 ----- 1.033 -0.076 ----- -0.066 RESID 42 (F): 6.656 -0.313 -1.074 4.193 -2.212 0.361 RESID 43 (D): 7.670 0.633 0.386 -1.571 -0.262 -0.692 RESID 44 (Y): 4.700 -0.027 0.288 -2.387 2.057 1.578 RESID 45 (C): 0.806 0.136 2.410 -2.430 1.629 -0.361 RESID 46 (T): -0.699 -0.282 -0.478 0.192 -2.453 -0.074 RESID 47 (K): 2.629 0.158 -0.501 -0.460 0.750 1.083 RESID 48 (C): -0.202 0.414 0.810 -1.372 4.871 -0.013 RESID 49 (L): 2.228 -0.087 0.423 0.323 -3.805 0.064 RESID 50 (C): -1.022 0.300 -0.645 1.204 -0.002 0.063 RESID 51 (N): -2.232 -0.255 0.080 -0.234 -0.343 -0.114 RESID 52 (Y): -0.441 -0.654 -3.077 1.771 -2.280 0.601 RESID 53 (H): 0.846 0.533 -3.008 -8.379 -0.208 -2.041 RESID 54 (T): -0.457 -0.382 1.958 -1.780 1.394 -0.993 RESID 55 (T): 2.640 0.223 1.265 0.391 -1.722 0.403 RESID 56 (K): 1.489 0.090 0.123 -1.475 -0.101 -0.274 RESID 57 (D): 4.359 -0.008 1.584 0.687 -1.176 0.200 DATA CS_STAT_INFO N RMS: 3.711 ppm Count: 43 Average Difference: -2.082 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 46 Average Difference: 0.033 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.369 ppm Count: 42 Average Difference: -0.090 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.796 ppm Count: 44 Average Difference: 0.423 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 42 Average Difference: -0.038 +/- 1.648 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 43 Average Difference: -0.144 +/- 0.688 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 121.972 1.942 RESID 14 (L): HA 4.914 4.914 4.598 0.316 RESID 14 (L): C 176.963 176.963 176.980 -0.017 RESID 14 (L): CA 54.055 54.055 54.960 -0.905 RESID 14 (L): CB 44.013 44.013 42.922 1.091 RESID 14 (L): H 8.089 8.089 7.797 0.292 RESID 15 (K): N 121.013 121.013 120.249 0.764 RESID 15 (K): HA 4.323 4.323 4.573 -0.250 RESID 15 (K): C 174.711 174.711 175.613 -0.902 RESID 15 (K): CA 53.956 53.956 53.763 0.193 RESID 15 (K): CB 35.171 35.171 34.166 1.005 RESID 15 (K): H 8.548 8.548 8.356 0.192 RESID 16 (A): N 124.835 124.835 122.809 2.026 RESID 16 (A): HA 4.424 4.424 4.747 -0.323 RESID 16 (A): C 176.513 176.513 177.425 -0.912 RESID 16 (A): CA 50.701 50.701 50.669 0.032 RESID 16 (A): CB 19.404 19.404 19.088 0.316 RESID 16 (A): H 8.119 8.119 8.368 -0.249 RESID 17 (C): N 125.963 125.963 123.041 2.922 RESID 17 (C): HA 4.530 4.530 4.281 0.249 RESID 17 (C): C 179.428 179.428 177.173 2.255 RESID 17 (C): CA 59.687 59.687 59.087 0.600 RESID 17 (C): CB 31.087 31.087 29.409 1.679 RESID 17 (C): H 9.517 9.517 8.243 1.274 RESID 18 (I): N 124.917 124.917 121.696 3.221 RESID 18 (I): HA 4.039 4.039 4.144 -0.105 RESID 18 (I): C 175.825 175.825 176.024 -0.199 RESID 18 (I): CA 62.353 62.353 62.703 -0.350 RESID 18 (I): CB 37.671 37.671 37.794 -0.123 RESID 18 (I): H 7.244 7.244 8.490 -1.246 RESID 19 (R): N 124.247 124.247 121.625 2.622 RESID 19 (R): HA 4.235 4.235 4.189 0.046 RESID 19 (R): C 177.413 177.413 176.338 1.075 RESID 19 (R): CA 57.820 57.820 58.373 -0.553 RESID 19 (R): CB 31.496 31.496 30.628 0.868 RESID 19 (R): H 9.392 9.392 8.291 1.101 RESID 20 (C): N 118.959 118.959 113.924 5.035 RESID 20 (C): HA 4.933 4.933 4.798 0.135 RESID 20 (C): C 178.409 178.409 173.403 5.006 RESID 20 (C): CA 58.663 58.663 57.226 1.437 RESID 20 (C): CB 32.067 32.067 29.279 2.788 RESID 20 (C): H 8.541 8.541 7.709 0.832 RESID 21 (N): N 120.450 120.450 119.876 0.574 RESID 21 (N): HA 4.422 4.422 4.436 -0.014 RESID 21 (N): C 174.237 174.237 174.606 -0.369 RESID 21 (N): CA 55.172 55.172 54.186 0.986 RESID 21 (N): CB 38.545 38.545 37.296 1.249 RESID 21 (N): H 8.533 8.533 8.211 0.322 RESID 22 (S): N 119.717 119.717 114.898 4.819 RESID 22 (S): HA 4.643 4.643 4.715 -0.072 RESID 22 (S): CA 58.269 58.269 56.782 1.487 RESID 22 (S): CB 61.998 61.998 64.756 -2.758 RESID 22 (S): H 8.742 8.742 8.171 0.571 RESID 23 (P): HA 4.375 4.375 4.747 -0.372 RESID 23 (P): CA 64.211 64.211 62.975 1.236 RESID 23 (P): CB 31.883 31.883 30.962 0.921 RESID 24 (A): N 126.670 126.670 128.044 -1.374 RESID 24 (A): HA 4.756 4.756 4.797 -0.041 RESID 24 (A): C 176.157 176.157 176.266 -0.109 RESID 24 (A): CA 49.817 49.817 50.069 -0.251 RESID 24 (A): CB 19.920 19.920 21.885 -1.965 RESID 24 (A): H 8.732 8.732 8.395 0.337 RESID 25 (K): N 122.456 122.456 127.081 -4.625 RESID 25 (K): HA 4.260 4.260 4.082 0.178 RESID 25 (K): C 175.612 175.612 175.110 0.502 RESID 25 (K): CA 56.269 56.269 55.940 0.329 RESID 25 (K): CB 32.912 32.912 32.609 0.303 RESID 25 (K): H 8.045 8.045 8.342 -0.297 RESID 26 (Y): N 128.452 128.452 129.742 -1.290 RESID 26 (Y): HA 5.275 5.275 4.763 0.512 RESID 26 (Y): C 173.550 173.550 175.201 -1.651 RESID 26 (Y): CA 54.572 54.572 56.487 -1.915 RESID 26 (Y): CB 40.463 40.463 39.382 1.081 RESID 26 (Y): H 8.734 8.734 8.380 0.354 RESID 27 (D): N 129.563 129.563 129.104 0.459 RESID 27 (D): HA 4.525 4.525 4.781 -0.256 RESID 27 (D): C 175.920 175.920 176.403 -0.483 RESID 27 (D): CA 51.470 51.470 52.298 -0.828 RESID 27 (D): CB 42.426 42.426 40.881 1.545 RESID 27 (D): H 8.714 8.714 8.925 -0.211 RESID 28 (C): N 122.534 122.534 120.586 1.948 RESID 28 (C): HA 3.753 3.753 3.978 -0.225 RESID 28 (C): C 175.043 175.043 175.650 -0.607 RESID 28 (C): CA 58.504 58.504 59.827 -1.323 RESID 28 (C): CB 26.501 26.501 27.002 -0.500 RESID 28 (C): H 8.226 8.226 8.056 0.170 RESID 29 (Y): N 123.853 123.853 120.213 3.640 RESID 29 (Y): HA 4.319 4.319 4.188 0.131 RESID 29 (Y): C 177.722 177.722 176.359 1.363 RESID 29 (Y): CA 59.695 59.695 60.898 -1.203 RESID 29 (Y): CB 37.305 37.305 38.823 -1.518 RESID 29 (Y): H 8.206 8.206 7.892 0.314 RESID 30 (L): N 117.184 117.184 115.340 1.844 RESID 30 (L): HA 4.068 4.068 4.627 -0.559 RESID 30 (L): C 177.058 177.058 175.813 1.245 RESID 30 (L): CA 53.970 53.970 54.374 -0.404 RESID 30 (L): CB 42.216 42.216 42.877 -0.661 RESID 30 (L): H 7.681 7.681 7.720 -0.039 RESID 31 (Q): N 115.267 115.267 116.018 -0.751 RESID 31 (Q): HA 3.551 3.551 4.215 -0.664 RESID 31 (Q): C 173.739 173.739 174.982 -1.243 RESID 31 (Q): CA 57.133 57.133 57.423 -0.290 RESID 31 (Q): CB 25.119 25.119 26.302 -1.183 RESID 31 (Q): H 7.740 7.740 7.912 -0.172 RESID 32 (R): N 120.485 120.485 114.656 5.829 RESID 32 (R): HA 5.053 5.053 5.265 -0.212 RESID 32 (R): C 173.384 173.384 173.778 -0.394 RESID 32 (R): CA 52.928 52.928 54.125 -1.197 RESID 32 (R): CB 36.499 36.499 33.941 2.558 RESID 32 (R): H 7.213 7.213 7.766 -0.553 RESID 33 (A): N 130.237 130.237 123.142 7.095 RESID 33 (A): HA 5.295 5.295 5.405 -0.110 RESID 33 (A): C 174.522 174.522 175.553 -1.031 RESID 33 (A): CA 49.099 49.099 49.585 -0.486 RESID 33 (A): CB 20.309 20.309 22.060 -1.751 RESID 33 (A): H 8.763 8.763 8.731 0.032 RESID 34 (T): N 114.351 114.351 117.321 -2.970 RESID 34 (T): HA 4.904 4.904 4.902 0.002 RESID 34 (T): C 173.597 173.597 174.570 -0.973 RESID 34 (T): CA 60.450 60.450 60.397 0.053 RESID 34 (T): CB 70.553 70.553 70.029 0.524 RESID 34 (T): H 8.269 8.269 8.241 0.028 RESID 35 (C): N 133.180 133.180 126.986 6.194 RESID 35 (C): HA 3.909 3.909 4.127 -0.218 RESID 35 (C): C 175.825 175.825 175.641 0.184 RESID 35 (C): CA 61.216 61.216 61.338 -0.122 RESID 35 (C): CB 31.563 31.563 29.332 2.231 RESID 35 (C): H 9.133 9.133 8.353 0.780 RESID 36 (K): N 125.753 125.753 127.282 -1.529 RESID 36 (K): HA 4.324 4.324 4.217 0.107 RESID 36 (K): C 176.323 176.323 177.159 -0.836 RESID 36 (K): CA 55.921 55.921 56.821 -0.899 RESID 36 (K): CB 32.422 32.422 32.644 -0.222 RESID 36 (K): H 8.343 8.343 8.146 0.197 RESID 37 (R): N 127.726 127.726 122.292 5.434 RESID 37 (R): HA 4.133 4.133 4.181 -0.048 RESID 37 (R): C 177.650 177.650 177.885 -0.235 RESID 37 (R): CA 56.595 56.595 56.663 -0.068 RESID 37 (R): CB 30.759 30.759 30.855 -0.096 RESID 37 (R): H 9.381 9.381 7.653 1.728 RESID 38 (E): N 131.710 131.710 125.783 5.927 RESID 38 (E): HA 3.933 3.933 4.101 -0.168 RESID 38 (E): C 177.342 177.342 177.533 -0.191 RESID 38 (E): CA 58.288 58.288 59.159 -0.871 RESID 38 (E): CB 28.628 28.628 29.234 -0.606 RESID 38 (E): H 9.079 9.079 8.785 0.294 RESID 39 (G): N 112.546 112.546 106.104 6.442 RESID 39 (G): C 173.431 173.431 174.861 -1.430 RESID 39 (G): CA 44.725 44.725 46.323 -1.598 RESID 39 (G): H 8.693 8.693 8.287 0.406 RESID 40 (C): N 123.383 123.383 118.535 4.848 RESID 40 (C): HA 4.492 4.492 4.757 -0.265 RESID 40 (C): C 175.659 175.659 175.705 -0.046 RESID 40 (C): CA 59.558 59.558 59.716 -0.158 RESID 40 (C): CB 30.181 30.181 30.443 -0.262 RESID 40 (C): H 7.838 7.838 7.868 -0.030 RESID 41 (G): N 108.697 108.697 109.934 -1.237 RESID 41 (G): C 174.261 174.261 173.274 0.987 RESID 41 (G): CA 46.283 46.283 46.437 -0.154 RESID 41 (G): H 8.109 8.109 8.204 -0.095 RESID 42 (F): N 124.198 124.198 116.525 7.673 RESID 42 (F): HA 4.579 4.579 4.940 -0.361 RESID 42 (F): C 172.886 172.886 173.881 -0.995 RESID 42 (F): CA 58.164 58.164 53.978 4.186 RESID 42 (F): CB 38.872 38.872 41.200 -2.328 RESID 42 (F): H 8.140 8.140 7.732 0.408 RESID 43 (D): N 129.158 129.158 120.815 8.343 RESID 43 (D): HA 5.377 5.377 4.901 0.476 RESID 43 (D): C 175.493 175.493 175.159 0.334 RESID 43 (D): CA 51.991 51.991 52.995 -1.004 RESID 43 (D): CB 42.089 42.089 42.101 -0.012 RESID 43 (D): H 7.830 7.830 8.511 -0.681 RESID 44 (Y): N 121.015 121.015 115.941 5.074 RESID 44 (Y): HA 5.072 5.072 5.092 -0.020 RESID 44 (Y): C 173.882 173.882 173.838 0.044 RESID 44 (Y): CA 54.551 54.551 56.355 -1.804 RESID 44 (Y): CB 41.061 41.061 39.973 1.088 RESID 44 (Y): H 9.264 9.264 7.826 1.438 RESID 45 (C): N 121.008 121.008 121.897 -0.889 RESID 45 (C): HA 5.157 5.157 4.779 0.378 RESID 45 (C): C 178.385 178.385 176.013 2.372 RESID 45 (C): CA 56.934 56.934 60.482 -3.548 RESID 45 (C): CB 31.953 31.953 29.687 2.266 RESID 45 (C): H 8.420 8.420 8.971 -0.551 RESID 46 (T): N 120.657 120.657 121.475 -0.818 RESID 46 (T): HA 4.090 4.090 4.174 -0.084 RESID 46 (T): C 174.593 174.593 175.437 -0.844 RESID 46 (T): CA 64.084 64.084 64.142 -0.058 RESID 46 (T): CB 66.577 66.577 68.467 -1.890 RESID 46 (T): H 8.518 8.518 8.617 -0.099 RESID 47 (K): N 124.516 124.516 120.461 4.055 RESID 47 (K): HA 4.377 4.377 4.160 0.217 RESID 47 (K): C 177.319 177.319 177.474 -0.155 RESID 47 (K): CA 58.163 58.163 58.979 -0.816 RESID 47 (K): CB 32.753 32.753 32.370 0.383 RESID 47 (K): H 9.452 9.452 8.387 1.065 RESID 48 (C): N 116.543 116.543 113.723 2.820 RESID 48 (C): HA 4.817 4.817 4.895 -0.078 RESID 48 (C): C 175.920 175.920 174.901 1.019 RESID 48 (C): CA 57.997 57.997 57.315 0.682 RESID 48 (C): CB 32.109 32.109 29.237 2.872 RESID 48 (C): H 8.244 8.244 7.800 0.444 RESID 49 (L): N 118.590 118.590 120.201 -1.611 RESID 49 (L): HA 4.247 4.247 4.347 -0.100 RESID 49 (L): C 176.916 176.916 175.928 0.988 RESID 49 (L): CA 56.333 56.333 55.724 0.610 RESID 49 (L): CB 36.861 36.861 39.314 -2.453 RESID 49 (L): H 8.181 8.181 7.870 0.311 RESID 50 (C): N 115.484 115.484 117.435 -1.951 RESID 50 (C): HA 4.938 4.938 4.795 0.143 RESID 50 (C): C 173.194 173.194 173.756 -0.562 RESID 50 (C): CA 57.589 57.589 56.532 1.058 RESID 50 (C): CB 30.662 30.662 31.619 -0.957 RESID 50 (C): H 8.001 8.001 7.800 0.201 RESID 51 (N): N 116.975 116.975 119.109 -2.134 RESID 51 (N): HA 4.427 4.427 4.684 -0.257 RESID 51 (N): C 174.640 174.640 175.151 -0.511 RESID 51 (N): CA 54.190 54.190 55.008 -0.818 RESID 51 (N): CB 38.421 38.421 39.007 -0.586 RESID 51 (N): H 8.453 8.453 8.751 -0.298 RESID 52 (Y): N 123.645 123.645 124.150 -0.505 RESID 52 (Y): HA 3.628 3.628 4.323 -0.695 RESID 52 (Y): C 173.953 173.953 176.487 -2.534 RESID 52 (Y): CA 61.742 61.742 59.687 2.055 RESID 52 (Y): CB 37.030 37.030 39.776 -2.746 RESID 52 (Y): H 8.903 8.903 8.056 0.847 RESID 53 (H): N 123.135 123.135 119.233 3.902 RESID 53 (H): HA 4.673 4.673 4.497 0.176 RESID 53 (H): C 173.360 173.360 175.499 -2.139 RESID 53 (H): CA 51.116 51.116 57.087 -5.971 RESID 53 (H): CB 29.297 29.297 29.007 0.290 RESID 53 (H): H 5.918 5.918 8.116 -2.198 RESID 54 (T): N 110.786 110.786 113.460 -2.674 RESID 54 (T): HA 3.786 3.786 4.523 -0.737 RESID 54 (T): C 175.778 175.778 174.548 1.230 RESID 54 (T): CA 62.088 62.088 62.965 -0.877 RESID 54 (T): CB 68.634 68.634 69.169 -0.535 RESID 54 (T): H 7.632 7.632 8.255 -0.623 RESID 55 (T): N 113.157 113.157 115.694 -2.537 RESID 55 (T): HA 4.656 4.656 4.623 0.033 RESID 55 (T): C 175.209 175.209 174.719 0.490 RESID 55 (T): CA 60.909 60.909 60.160 0.749 RESID 55 (T): CB 68.720 68.720 70.830 -2.110 RESID 55 (T): H 7.746 7.746 7.442 0.304 RESID 56 (K): N 122.548 122.548 121.271 1.277 RESID 56 (K): HA 4.247 4.247 4.122 0.125 RESID 56 (K): C 176.726 176.726 176.102 0.624 RESID 56 (K): CA 56.714 56.714 58.528 -1.814 RESID 56 (K): CB 32.279 32.279 32.804 -0.526 RESID 56 (K): H 8.344 8.344 8.575 -0.231 RESID 57 (D): N 119.260 119.260 114.407 4.853 RESID 57 (D): HA 4.684 4.684 4.659 0.025 RESID 57 (D): C 176.323 176.323 174.758 1.565 RESID 57 (D): CA 53.331 53.331 53.217 0.114 RESID 57 (D): CB 41.168 41.168 43.051 -1.883 RESID 57 (D): H 8.201 8.201 8.011 0.190 N HA C CA CB H RESID 15 (K): 0.764 -0.250 -0.902 0.193 1.005 0.192 RESID 16 (A): 2.026 -0.323 -0.912 0.032 0.316 -0.249 RESID 17 (C): 2.922 0.249 2.255 0.600 1.679 1.274 RESID 18 (I): 3.221 -0.105 -0.199 -0.350 -0.123 -1.246 RESID 19 (R): 2.622 0.046 1.075 -0.553 0.868 1.101 RESID 20 (C): 5.035 0.135 5.006 1.437 2.788 0.832 RESID 21 (N): 0.574 -0.014 -0.369 0.986 1.249 0.322 RESID 22 (S): 4.819 -0.072 ----- 1.487 -2.758 0.571 RESID 23 (P): ----- -0.372 ----- 1.236 0.921 ----- RESID 24 (A): -1.374 -0.041 -0.109 -0.251 -1.965 0.337 RESID 25 (K): -4.625 0.178 0.502 0.329 0.303 -0.297 RESID 26 (Y): -1.290 0.512 -1.651 -1.915 1.081 0.354 RESID 27 (D): 0.459 -0.256 -0.483 -0.828 1.545 -0.211 RESID 28 (C): 1.948 -0.225 -0.607 -1.323 -0.500 0.170 RESID 29 (Y): 3.640 0.131 1.363 -1.203 -1.518 0.314 RESID 30 (L): 1.844 -0.559 1.245 -0.404 -0.661 -0.039 RESID 31 (Q): -0.751 -0.664 -1.243 -0.290 -1.183 -0.172 RESID 32 (R): 5.829 -0.212 -0.394 -1.197 2.558 -0.553 RESID 33 (A): 7.095 -0.110 -1.031 -0.486 -1.751 0.032 RESID 34 (T): -2.970 0.002 -0.973 0.053 0.524 0.028 RESID 35 (C): 6.194 -0.218 0.184 -0.122 2.231 0.780 RESID 36 (K): -1.529 0.107 -0.836 -0.899 -0.222 0.197 RESID 37 (R): 5.434 -0.048 -0.235 -0.068 -0.096 1.728 RESID 38 (E): 5.927 -0.168 -0.191 -0.871 -0.606 0.294 RESID 39 (G): 6.442 ----- -1.430 -1.598 ----- 0.406 RESID 40 (C): 4.848 -0.265 -0.046 -0.158 -0.262 -0.030 RESID 41 (G): -1.237 ----- 0.987 -0.154 ----- -0.095 RESID 42 (F): 7.673 -0.361 -0.995 4.186 -2.328 0.408 RESID 43 (D): 8.343 0.476 0.334 -1.004 -0.012 -0.681 RESID 44 (Y): 5.074 -0.020 0.044 -1.804 1.088 1.438 RESID 45 (C): -0.889 0.378 2.372 -3.548 2.266 -0.551 RESID 46 (T): -0.818 -0.084 -0.844 -0.058 -1.890 -0.099 RESID 47 (K): 4.055 0.217 -0.155 -0.816 0.383 1.065 RESID 48 (C): 2.820 -0.078 1.019 0.682 2.872 0.444 RESID 49 (L): -1.611 -0.100 0.988 0.610 -2.453 0.311 RESID 50 (C): -1.951 0.143 -0.562 1.058 -0.957 0.201 RESID 51 (N): -2.134 -0.257 -0.511 -0.818 -0.586 -0.298 RESID 52 (Y): -0.505 -0.695 -2.534 2.055 -2.746 0.847 RESID 53 (H): 3.902 0.176 -2.139 -5.971 0.290 -2.198 RESID 54 (T): -2.674 -0.737 1.230 -0.877 -0.535 -0.623 RESID 55 (T): -2.537 0.033 0.490 0.749 -2.110 0.304 RESID 56 (K): 1.277 0.125 0.624 -1.814 -0.526 -0.231 RESID 57 (D): 4.853 0.025 1.565 0.114 -1.883 0.190 DATA CS_STAT_INFO N RMS: 3.857 ppm Count: 43 Average Difference: -1.969 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 46 Average Difference: 0.063 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 42 Average Difference: -0.046 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 44 Average Difference: 0.329 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 42 Average Difference: 0.062 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 43 Average Difference: -0.160 +/- 0.690 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 125.099 -1.185 RESID 14 (L): HA 4.914 4.914 4.794 0.120 RESID 14 (L): C 176.963 176.963 177.399 -0.436 RESID 14 (L): CA 54.055 54.055 53.910 0.145 RESID 14 (L): CB 44.013 44.013 42.477 1.536 RESID 14 (L): H 8.089 8.089 8.524 -0.435 RESID 15 (K): N 121.013 121.013 123.484 -2.471 RESID 15 (K): HA 4.323 4.323 4.455 -0.132 RESID 15 (K): C 174.711 174.711 175.941 -1.230 RESID 15 (K): CA 53.956 53.956 54.349 -0.393 RESID 15 (K): CB 35.171 35.171 33.276 1.895 RESID 15 (K): H 8.548 8.548 8.561 -0.013 RESID 16 (A): N 124.835 124.835 122.122 2.713 RESID 16 (A): HA 4.424 4.424 4.819 -0.395 RESID 16 (A): C 176.513 176.513 176.909 -0.396 RESID 16 (A): CA 50.701 50.701 50.494 0.207 RESID 16 (A): CB 19.404 19.404 19.302 0.102 RESID 16 (A): H 8.119 8.119 8.315 -0.196 RESID 17 (C): N 125.963 125.963 122.803 3.160 RESID 17 (C): HA 4.530 4.530 4.223 0.307 RESID 17 (C): C 179.428 179.428 176.974 2.454 RESID 17 (C): CA 59.687 59.687 60.397 -0.710 RESID 17 (C): CB 31.087 31.087 29.732 1.355 RESID 17 (C): H 9.517 9.517 8.242 1.275 RESID 18 (I): N 124.917 124.917 122.526 2.391 RESID 18 (I): HA 4.039 4.039 4.129 -0.090 RESID 18 (I): C 175.825 175.825 175.766 0.059 RESID 18 (I): CA 62.353 62.353 63.037 -0.684 RESID 18 (I): CB 37.671 37.671 37.399 0.272 RESID 18 (I): H 7.244 7.244 8.561 -1.317 RESID 19 (R): N 124.247 124.247 122.729 1.518 RESID 19 (R): HA 4.235 4.235 4.204 0.031 RESID 19 (R): C 177.413 177.413 176.660 0.753 RESID 19 (R): CA 57.820 57.820 58.478 -0.658 RESID 19 (R): CB 31.496 31.496 30.557 0.939 RESID 19 (R): H 9.392 9.392 8.552 0.840 RESID 20 (C): N 118.959 118.959 113.572 5.387 RESID 20 (C): HA 4.933 4.933 4.786 0.147 RESID 20 (C): C 178.409 178.409 174.052 4.357 RESID 20 (C): CA 58.663 58.663 57.098 1.565 RESID 20 (C): CB 32.067 32.067 29.376 2.691 RESID 20 (C): H 8.541 8.541 7.803 0.738 RESID 21 (N): N 120.450 120.450 120.356 0.094 RESID 21 (N): HA 4.422 4.422 4.538 -0.116 RESID 21 (N): C 174.237 174.237 173.737 0.500 RESID 21 (N): CA 55.172 55.172 54.484 0.688 RESID 21 (N): CB 38.545 38.545 37.884 0.661 RESID 21 (N): H 8.533 8.533 8.224 0.309 RESID 22 (S): N 119.717 119.717 116.728 2.989 RESID 22 (S): HA 4.643 4.643 4.884 -0.241 RESID 22 (S): CA 58.269 58.269 56.713 1.556 RESID 22 (S): CB 61.998 61.998 65.671 -3.673 RESID 22 (S): H 8.742 8.742 8.340 0.402 RESID 23 (P): HA 4.375 4.375 4.802 -0.427 RESID 23 (P): CA 64.211 64.211 62.869 1.342 RESID 23 (P): CB 31.883 31.883 31.160 0.723 RESID 24 (A): N 126.670 126.670 127.961 -1.291 RESID 24 (A): HA 4.756 4.756 4.794 -0.038 RESID 24 (A): C 176.157 176.157 176.431 -0.274 RESID 24 (A): CA 49.817 49.817 49.997 -0.180 RESID 24 (A): CB 19.920 19.920 21.928 -2.008 RESID 24 (A): H 8.732 8.732 8.224 0.508 RESID 25 (K): N 122.456 122.456 127.034 -4.578 RESID 25 (K): HA 4.260 4.260 4.112 0.148 RESID 25 (K): C 175.612 175.612 175.203 0.409 RESID 25 (K): CA 56.269 56.269 55.670 0.598 RESID 25 (K): CB 32.912 32.912 32.362 0.550 RESID 25 (K): H 8.045 8.045 8.400 -0.355 RESID 26 (Y): N 128.452 128.452 129.967 -1.515 RESID 26 (Y): HA 5.275 5.275 4.658 0.617 RESID 26 (Y): C 173.550 173.550 175.139 -1.589 RESID 26 (Y): CA 54.572 54.572 56.994 -2.422 RESID 26 (Y): CB 40.463 40.463 39.305 1.158 RESID 26 (Y): H 8.734 8.734 8.367 0.367 RESID 27 (D): N 129.563 129.563 129.610 -0.047 RESID 27 (D): HA 4.525 4.525 4.733 -0.208 RESID 27 (D): C 175.920 175.920 176.099 -0.179 RESID 27 (D): CA 51.470 51.470 52.231 -0.761 RESID 27 (D): CB 42.426 42.426 41.846 0.579 RESID 27 (D): H 8.714 8.714 8.941 -0.227 RESID 28 (C): N 122.534 122.534 123.574 -1.040 RESID 28 (C): HA 3.753 3.753 4.075 -0.322 RESID 28 (C): C 175.043 175.043 175.463 -0.420 RESID 28 (C): CA 58.504 58.504 59.197 -0.693 RESID 28 (C): CB 26.501 26.501 26.850 -0.349 RESID 28 (C): H 8.226 8.226 8.346 -0.120 RESID 29 (Y): N 123.853 123.853 120.016 3.837 RESID 29 (Y): HA 4.319 4.319 4.158 0.161 RESID 29 (Y): C 177.722 177.722 176.473 1.249 RESID 29 (Y): CA 59.695 59.695 60.958 -1.263 RESID 29 (Y): CB 37.305 37.305 38.743 -1.438 RESID 29 (Y): H 8.206 8.206 7.877 0.329 RESID 30 (L): N 117.184 117.184 115.078 2.106 RESID 30 (L): HA 4.068 4.068 4.654 -0.586 RESID 30 (L): C 177.058 177.058 175.799 1.259 RESID 30 (L): CA 53.970 53.970 53.843 0.127 RESID 30 (L): CB 42.216 42.216 42.819 -0.603 RESID 30 (L): H 7.681 7.681 7.457 0.224 RESID 31 (Q): N 115.267 115.267 115.453 -0.186 RESID 31 (Q): HA 3.551 3.551 4.201 -0.650 RESID 31 (Q): C 173.739 173.739 174.691 -0.952 RESID 31 (Q): CA 57.133 57.133 57.393 -0.260 RESID 31 (Q): CB 25.119 25.119 26.436 -1.317 RESID 31 (Q): H 7.740 7.740 7.968 -0.228 RESID 32 (R): N 120.485 120.485 115.037 5.448 RESID 32 (R): HA 5.053 5.053 5.308 -0.255 RESID 32 (R): C 173.384 173.384 173.777 -0.393 RESID 32 (R): CA 52.928 52.928 53.588 -0.660 RESID 32 (R): CB 36.499 36.499 34.630 1.869 RESID 32 (R): H 7.213 7.213 7.880 -0.667 RESID 33 (A): N 130.237 130.237 123.788 6.449 RESID 33 (A): HA 5.295 5.295 5.359 -0.064 RESID 33 (A): C 174.522 174.522 175.263 -0.741 RESID 33 (A): CA 49.099 49.099 49.698 -0.599 RESID 33 (A): CB 20.309 20.309 22.185 -1.876 RESID 33 (A): H 8.763 8.763 8.794 -0.031 RESID 34 (T): N 114.351 114.351 117.490 -3.139 RESID 34 (T): HA 4.904 4.904 4.829 0.075 RESID 34 (T): C 173.597 173.597 174.318 -0.721 RESID 34 (T): CA 60.450 60.450 60.738 -0.288 RESID 34 (T): CB 70.553 70.553 69.549 1.004 RESID 34 (T): H 8.269 8.269 8.109 0.160 RESID 35 (C): N 133.180 133.180 127.104 6.076 RESID 35 (C): HA 3.909 3.909 4.171 -0.262 RESID 35 (C): C 175.825 175.825 175.417 0.408 RESID 35 (C): CA 61.216 61.216 60.502 0.714 RESID 35 (C): CB 31.563 31.563 29.145 2.418 RESID 35 (C): H 9.133 9.133 8.398 0.735 RESID 36 (K): N 125.753 125.753 128.383 -2.630 RESID 36 (K): HA 4.324 4.324 4.123 0.201 RESID 36 (K): C 176.323 176.323 176.821 -0.498 RESID 36 (K): CA 55.921 55.921 56.550 -0.629 RESID 36 (K): CB 32.422 32.422 32.376 0.046 RESID 36 (K): H 8.343 8.343 8.077 0.266 RESID 37 (R): N 127.726 127.726 122.158 5.568 RESID 37 (R): HA 4.133 4.133 4.126 0.007 RESID 37 (R): C 177.650 177.650 177.884 -0.234 RESID 37 (R): CA 56.595 56.595 56.920 -0.325 RESID 37 (R): CB 30.759 30.759 30.168 0.592 RESID 37 (R): H 9.381 9.381 7.655 1.726 RESID 38 (E): N 131.710 131.710 125.123 6.587 RESID 38 (E): HA 3.933 3.933 4.081 -0.148 RESID 38 (E): C 177.342 177.342 177.706 -0.364 RESID 38 (E): CA 58.288 58.288 59.157 -0.869 RESID 38 (E): CB 28.628 28.628 29.340 -0.712 RESID 38 (E): H 9.079 9.079 8.726 0.353 RESID 39 (G): N 112.546 112.546 105.518 7.028 RESID 39 (G): C 173.431 173.431 174.550 -1.119 RESID 39 (G): CA 44.725 44.725 45.685 -0.960 RESID 39 (G): H 8.693 8.693 8.358 0.335 RESID 40 (C): N 123.383 123.383 118.264 5.119 RESID 40 (C): HA 4.492 4.492 4.632 -0.140 RESID 40 (C): C 175.659 175.659 175.339 0.320 RESID 40 (C): CA 59.558 59.558 59.702 -0.144 RESID 40 (C): CB 30.181 30.181 30.169 0.012 RESID 40 (C): H 7.838 7.838 7.939 -0.101 RESID 41 (G): N 108.697 108.697 109.893 -1.196 RESID 41 (G): C 174.261 174.261 173.299 0.962 RESID 41 (G): CA 46.283 46.283 46.426 -0.143 RESID 41 (G): H 8.109 8.109 8.205 -0.096 RESID 42 (F): N 124.198 124.198 117.491 6.707 RESID 42 (F): HA 4.579 4.579 4.904 -0.325 RESID 42 (F): C 172.886 172.886 173.876 -0.990 RESID 42 (F): CA 58.164 58.164 54.036 4.128 RESID 42 (F): CB 38.872 38.872 41.066 -2.194 RESID 42 (F): H 8.140 8.140 7.737 0.403 RESID 43 (D): N 129.158 129.158 121.345 7.813 RESID 43 (D): HA 5.377 5.377 4.798 0.579 RESID 43 (D): C 175.493 175.493 175.100 0.393 RESID 43 (D): CA 51.991 51.991 53.432 -1.441 RESID 43 (D): CB 42.089 42.089 42.398 -0.309 RESID 43 (D): H 7.830 7.830 8.530 -0.700 RESID 44 (Y): N 121.015 121.015 116.214 4.801 RESID 44 (Y): HA 5.072 5.072 5.074 -0.002 RESID 44 (Y): C 173.882 173.882 173.678 0.204 RESID 44 (Y): CA 54.551 54.551 56.581 -2.030 RESID 44 (Y): CB 41.061 41.061 39.807 1.254 RESID 44 (Y): H 9.264 9.264 7.696 1.568 RESID 45 (C): N 121.008 121.008 121.975 -0.967 RESID 45 (C): HA 5.157 5.157 4.852 0.305 RESID 45 (C): C 178.385 178.385 175.884 2.501 RESID 45 (C): CA 56.934 56.934 60.424 -3.490 RESID 45 (C): CB 31.953 31.953 29.446 2.507 RESID 45 (C): H 8.420 8.420 8.864 -0.444 RESID 46 (T): N 120.657 120.657 122.422 -1.765 RESID 46 (T): HA 4.090 4.090 4.211 -0.121 RESID 46 (T): C 174.593 174.593 175.016 -0.423 RESID 46 (T): CA 64.084 64.084 63.448 0.636 RESID 46 (T): CB 66.577 66.577 68.700 -2.123 RESID 46 (T): H 8.518 8.518 8.605 -0.088 RESID 47 (K): N 124.516 124.516 119.798 4.718 RESID 47 (K): HA 4.377 4.377 4.212 0.165 RESID 47 (K): C 177.319 177.319 177.946 -0.627 RESID 47 (K): CA 58.163 58.163 58.697 -0.534 RESID 47 (K): CB 32.753 32.753 32.044 0.709 RESID 47 (K): H 9.452 9.452 8.167 1.285 RESID 48 (C): N 116.543 116.543 115.097 1.446 RESID 48 (C): HA 4.817 4.817 4.675 0.142 RESID 48 (C): C 175.920 175.920 174.959 0.961 RESID 48 (C): CA 57.997 57.997 57.409 0.588 RESID 48 (C): CB 32.109 32.109 27.974 4.135 RESID 48 (C): H 8.244 8.244 8.007 0.237 RESID 49 (L): N 118.590 118.590 119.327 -0.737 RESID 49 (L): HA 4.247 4.247 4.217 0.030 RESID 49 (L): C 176.916 176.916 175.856 1.060 RESID 49 (L): CA 56.333 56.333 55.738 0.595 RESID 49 (L): CB 36.861 36.861 39.239 -2.378 RESID 49 (L): H 8.181 8.181 8.216 -0.035 RESID 50 (C): N 115.484 115.484 116.101 -0.617 RESID 50 (C): HA 4.938 4.938 4.636 0.302 RESID 50 (C): C 173.194 173.194 173.872 -0.678 RESID 50 (C): CA 57.589 57.589 56.122 1.467 RESID 50 (C): CB 30.662 30.662 31.579 -0.917 RESID 50 (C): H 8.001 8.001 7.783 0.218 RESID 51 (N): N 116.975 116.975 119.517 -2.542 RESID 51 (N): HA 4.427 4.427 4.690 -0.263 RESID 51 (N): C 174.640 174.640 174.973 -0.333 RESID 51 (N): CA 54.190 54.190 54.590 -0.400 RESID 51 (N): CB 38.421 38.421 38.819 -0.398 RESID 51 (N): H 8.453 8.453 8.765 -0.312 RESID 52 (Y): N 123.645 123.645 125.926 -2.281 RESID 52 (Y): HA 3.628 3.628 4.275 -0.647 RESID 52 (Y): C 173.953 173.953 177.036 -3.083 RESID 52 (Y): CA 61.742 61.742 59.741 2.001 RESID 52 (Y): CB 37.030 37.030 39.545 -2.515 RESID 52 (Y): H 8.903 8.903 8.504 0.399 RESID 53 (H): N 123.135 123.135 122.184 0.951 RESID 53 (H): HA 4.673 4.673 4.215 0.458 RESID 53 (H): C 173.360 173.360 176.534 -3.174 RESID 53 (H): CA 51.116 51.116 60.060 -8.944 RESID 53 (H): CB 29.297 29.297 29.238 0.059 RESID 53 (H): H 5.918 5.918 8.169 -2.251 RESID 54 (T): N 110.786 110.786 110.208 0.578 RESID 54 (T): HA 3.786 3.786 4.221 -0.435 RESID 54 (T): C 175.778 175.778 176.277 -0.499 RESID 54 (T): CA 62.088 62.088 64.915 -2.827 RESID 54 (T): CB 68.634 68.634 68.646 -0.012 RESID 54 (T): H 7.632 7.632 8.365 -0.733 RESID 55 (T): N 113.157 113.157 117.709 -4.552 RESID 55 (T): HA 4.656 4.656 4.212 0.444 RESID 55 (T): C 175.209 175.209 175.105 0.104 RESID 55 (T): CA 60.909 60.909 65.964 -5.055 RESID 55 (T): CB 68.720 68.720 69.227 -0.507 RESID 55 (T): H 7.746 7.746 8.433 -0.687 RESID 56 (K): N 122.548 122.548 118.019 4.529 RESID 56 (K): HA 4.247 4.247 4.657 -0.410 RESID 56 (K): C 176.726 176.726 174.288 2.438 RESID 56 (K): CA 56.714 56.714 54.743 1.971 RESID 56 (K): CB 32.279 32.279 36.142 -3.863 RESID 56 (K): H 8.344 8.344 8.388 -0.044 RESID 57 (D): N 119.260 119.260 119.942 -0.682 RESID 57 (D): HA 4.684 4.684 4.392 0.292 RESID 57 (D): C 176.323 176.323 176.060 0.263 RESID 57 (D): CA 53.331 53.331 54.777 -1.446 RESID 57 (D): CB 41.168 41.168 40.495 0.673 RESID 57 (D): H 8.201 8.201 8.404 -0.203 N HA C CA CB H RESID 15 (K): -2.471 -0.132 -1.230 -0.393 1.895 -0.013 RESID 16 (A): 2.713 -0.395 -0.396 0.207 0.102 -0.196 RESID 17 (C): 3.160 0.307 2.454 -0.710 1.355 1.275 RESID 18 (I): 2.391 -0.090 0.059 -0.684 0.272 -1.317 RESID 19 (R): 1.518 0.031 0.753 -0.658 0.939 0.840 RESID 20 (C): 5.387 0.147 4.357 1.565 2.691 0.738 RESID 21 (N): 0.094 -0.116 0.500 0.688 0.661 0.309 RESID 22 (S): 2.989 -0.241 ----- 1.556 -3.673 0.402 RESID 23 (P): ----- -0.427 ----- 1.342 0.723 ----- RESID 24 (A): -1.291 -0.038 -0.274 -0.180 -2.008 0.508 RESID 25 (K): -4.578 0.148 0.409 0.598 0.550 -0.355 RESID 26 (Y): -1.515 0.617 -1.589 -2.422 1.158 0.367 RESID 27 (D): -0.047 -0.208 -0.179 -0.761 0.579 -0.227 RESID 28 (C): -1.040 -0.322 -0.420 -0.693 -0.349 -0.120 RESID 29 (Y): 3.837 0.161 1.249 -1.263 -1.438 0.329 RESID 30 (L): 2.106 -0.586 1.259 0.127 -0.603 0.224 RESID 31 (Q): -0.186 -0.650 -0.952 -0.260 -1.317 -0.228 RESID 32 (R): 5.448 -0.255 -0.393 -0.660 1.869 -0.667 RESID 33 (A): 6.449 -0.064 -0.741 -0.599 -1.876 -0.031 RESID 34 (T): -3.139 0.075 -0.721 -0.288 1.004 0.160 RESID 35 (C): 6.076 -0.262 0.408 0.714 2.418 0.735 RESID 36 (K): -2.630 0.201 -0.498 -0.629 0.046 0.266 RESID 37 (R): 5.568 0.007 -0.234 -0.325 0.592 1.726 RESID 38 (E): 6.587 -0.148 -0.364 -0.869 -0.712 0.353 RESID 39 (G): 7.028 ----- -1.119 -0.960 ----- 0.335 RESID 40 (C): 5.119 -0.140 0.320 -0.144 0.012 -0.101 RESID 41 (G): -1.196 ----- 0.962 -0.143 ----- -0.096 RESID 42 (F): 6.707 -0.325 -0.990 4.128 -2.194 0.403 RESID 43 (D): 7.813 0.579 0.393 -1.441 -0.309 -0.700 RESID 44 (Y): 4.801 -0.002 0.204 -2.030 1.254 1.568 RESID 45 (C): -0.967 0.305 2.501 -3.490 2.507 -0.444 RESID 46 (T): -1.765 -0.121 -0.423 0.636 -2.123 -0.088 RESID 47 (K): 4.718 0.165 -0.627 -0.534 0.709 1.285 RESID 48 (C): 1.446 0.142 0.961 0.588 4.135 0.237 RESID 49 (L): -0.737 0.030 1.060 0.595 -2.378 -0.035 RESID 50 (C): -0.617 0.302 -0.678 1.467 -0.917 0.218 RESID 51 (N): -2.542 -0.263 -0.333 -0.400 -0.398 -0.312 RESID 52 (Y): -2.281 -0.647 -3.083 2.001 -2.515 0.399 RESID 53 (H): 0.951 0.458 -3.174 -8.944 0.059 -2.251 RESID 54 (T): 0.578 -0.435 -0.499 -2.827 -0.012 -0.733 RESID 55 (T): -4.552 0.444 0.104 -5.055 -0.507 -0.687 RESID 56 (K): 4.529 -0.410 2.438 1.971 -3.863 -0.044 RESID 57 (D): -0.682 0.292 0.263 -1.446 0.673 -0.203 DATA CS_STAT_INFO N RMS: 3.752 ppm Count: 43 Average Difference: -1.502 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 46 Average Difference: 0.038 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 42 Average Difference: -0.031 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 2.045 ppm Count: 44 Average Difference: 0.465 +/- 2.014 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 42 Average Difference: -0.013 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 43 Average Difference: -0.079 +/- 0.714 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 122.852 1.062 RESID 14 (L): HA 4.914 4.914 4.507 0.407 RESID 14 (L): C 176.963 176.963 176.921 0.042 RESID 14 (L): CA 54.055 54.055 55.191 -1.136 RESID 14 (L): CB 44.013 44.013 42.778 1.235 RESID 14 (L): H 8.089 8.089 7.763 0.326 RESID 15 (K): N 121.013 121.013 120.010 1.003 RESID 15 (K): HA 4.323 4.323 4.530 -0.207 RESID 15 (K): C 174.711 174.711 175.632 -0.921 RESID 15 (K): CA 53.956 53.956 54.033 -0.077 RESID 15 (K): CB 35.171 35.171 34.445 0.726 RESID 15 (K): H 8.548 8.548 8.360 0.188 RESID 16 (A): N 124.835 124.835 122.516 2.319 RESID 16 (A): HA 4.424 4.424 4.792 -0.368 RESID 16 (A): C 176.513 176.513 177.093 -0.580 RESID 16 (A): CA 50.701 50.701 50.558 0.143 RESID 16 (A): CB 19.404 19.404 19.241 0.163 RESID 16 (A): H 8.119 8.119 8.358 -0.239 RESID 17 (C): N 125.963 125.963 122.520 3.443 RESID 17 (C): HA 4.530 4.530 4.254 0.276 RESID 17 (C): C 179.428 179.428 177.153 2.275 RESID 17 (C): CA 59.687 59.687 60.202 -0.515 RESID 17 (C): CB 31.087 31.087 29.745 1.342 RESID 17 (C): H 9.517 9.517 8.176 1.341 RESID 18 (I): N 124.917 124.917 121.233 3.684 RESID 18 (I): HA 4.039 4.039 4.143 -0.104 RESID 18 (I): C 175.825 175.825 175.930 -0.105 RESID 18 (I): CA 62.353 62.353 62.811 -0.458 RESID 18 (I): CB 37.671 37.671 37.649 0.022 RESID 18 (I): H 7.244 7.244 8.539 -1.295 RESID 19 (R): N 124.247 124.247 121.948 2.299 RESID 19 (R): HA 4.235 4.235 4.196 0.039 RESID 19 (R): C 177.413 177.413 176.436 0.977 RESID 19 (R): CA 57.820 57.820 58.161 -0.341 RESID 19 (R): CB 31.496 31.496 30.527 0.969 RESID 19 (R): H 9.392 9.392 8.226 1.166 RESID 20 (C): N 118.959 118.959 114.702 4.257 RESID 20 (C): HA 4.933 4.933 4.836 0.097 RESID 20 (C): C 178.409 178.409 173.512 4.897 RESID 20 (C): CA 58.663 58.663 57.222 1.441 RESID 20 (C): CB 32.067 32.067 29.100 2.967 RESID 20 (C): H 8.541 8.541 7.852 0.689 RESID 21 (N): N 120.450 120.450 118.926 1.524 RESID 21 (N): HA 4.422 4.422 4.497 -0.075 RESID 21 (N): C 174.237 174.237 174.256 -0.019 RESID 21 (N): CA 55.172 55.172 54.257 0.915 RESID 21 (N): CB 38.545 38.545 36.988 1.557 RESID 21 (N): H 8.533 8.533 7.931 0.602 RESID 22 (S): N 119.717 119.717 114.493 5.224 RESID 22 (S): HA 4.643 4.643 4.608 0.035 RESID 22 (S): CA 58.269 58.269 57.047 1.222 RESID 22 (S): CB 61.998 61.998 64.590 -2.591 RESID 22 (S): H 8.742 8.742 8.143 0.599 RESID 23 (P): HA 4.375 4.375 4.752 -0.377 RESID 23 (P): CA 64.211 64.211 62.898 1.312 RESID 23 (P): CB 31.883 31.883 30.722 1.161 RESID 24 (A): N 126.670 126.670 128.630 -1.960 RESID 24 (A): HA 4.756 4.756 4.844 -0.088 RESID 24 (A): C 176.157 176.157 176.370 -0.213 RESID 24 (A): CA 49.817 49.817 50.035 -0.218 RESID 24 (A): CB 19.920 19.920 21.588 -1.668 RESID 24 (A): H 8.732 8.732 8.260 0.472 RESID 25 (K): N 122.456 122.456 127.207 -4.751 RESID 25 (K): HA 4.260 4.260 4.070 0.190 RESID 25 (K): C 175.612 175.612 175.234 0.378 RESID 25 (K): CA 56.269 56.269 55.627 0.642 RESID 25 (K): CB 32.912 32.912 32.040 0.872 RESID 25 (K): H 8.045 8.045 8.332 -0.287 RESID 26 (Y): N 128.452 128.452 130.055 -1.603 RESID 26 (Y): HA 5.275 5.275 4.795 0.480 RESID 26 (Y): C 173.550 173.550 175.379 -1.829 RESID 26 (Y): CA 54.572 54.572 56.647 -2.075 RESID 26 (Y): CB 40.463 40.463 39.257 1.206 RESID 26 (Y): H 8.734 8.734 8.220 0.514 RESID 27 (D): N 129.563 129.563 129.627 -0.064 RESID 27 (D): HA 4.525 4.525 4.738 -0.213 RESID 27 (D): C 175.920 175.920 176.053 -0.133 RESID 27 (D): CA 51.470 51.470 52.283 -0.813 RESID 27 (D): CB 42.426 42.426 41.571 0.855 RESID 27 (D): H 8.714 8.714 9.120 -0.406 RESID 28 (C): N 122.534 122.534 123.741 -1.207 RESID 28 (C): HA 3.753 3.753 4.051 -0.298 RESID 28 (C): C 175.043 175.043 175.241 -0.198 RESID 28 (C): CA 58.504 58.504 59.976 -1.472 RESID 28 (C): CB 26.501 26.501 26.837 -0.336 RESID 28 (C): H 8.226 8.226 8.144 0.082 RESID 29 (Y): N 123.853 123.853 120.016 3.837 RESID 29 (Y): HA 4.319 4.319 4.227 0.092 RESID 29 (Y): C 177.722 177.722 176.135 1.587 RESID 29 (Y): CA 59.695 59.695 60.582 -0.887 RESID 29 (Y): CB 37.305 37.305 38.601 -1.296 RESID 29 (Y): H 8.206 8.206 7.737 0.470 RESID 30 (L): N 117.184 117.184 115.466 1.718 RESID 30 (L): HA 4.068 4.068 4.637 -0.569 RESID 30 (L): C 177.058 177.058 175.761 1.297 RESID 30 (L): CA 53.970 53.970 54.111 -0.141 RESID 30 (L): CB 42.216 42.216 42.579 -0.363 RESID 30 (L): H 7.681 7.681 7.601 0.080 RESID 31 (Q): N 115.267 115.267 115.209 0.058 RESID 31 (Q): HA 3.551 3.551 4.109 -0.558 RESID 31 (Q): C 173.739 173.739 174.774 -1.035 RESID 31 (Q): CA 57.133 57.133 57.325 -0.192 RESID 31 (Q): CB 25.119 25.119 26.292 -1.173 RESID 31 (Q): H 7.740 7.740 7.947 -0.207 RESID 32 (R): N 120.485 120.485 114.790 5.695 RESID 32 (R): HA 5.053 5.053 5.175 -0.122 RESID 32 (R): C 173.384 173.384 173.914 -0.530 RESID 32 (R): CA 52.928 52.928 53.518 -0.590 RESID 32 (R): CB 36.499 36.499 34.065 2.434 RESID 32 (R): H 7.213 7.213 7.807 -0.594 RESID 33 (A): N 130.237 130.237 122.547 7.690 RESID 33 (A): HA 5.295 5.295 5.292 0.003 RESID 33 (A): C 174.522 174.522 175.267 -0.745 RESID 33 (A): CA 49.099 49.099 50.238 -1.139 RESID 33 (A): CB 20.309 20.309 22.164 -1.855 RESID 33 (A): H 8.763 8.763 8.654 0.109 RESID 34 (T): N 114.351 114.351 117.627 -3.276 RESID 34 (T): HA 4.904 4.904 4.776 0.128 RESID 34 (T): C 173.597 173.597 174.553 -0.956 RESID 34 (T): CA 60.450 60.450 60.542 -0.092 RESID 34 (T): CB 70.553 70.553 69.390 1.163 RESID 34 (T): H 8.269 8.269 8.130 0.139 RESID 35 (C): N 133.180 133.180 127.133 6.047 RESID 35 (C): HA 3.909 3.909 4.169 -0.260 RESID 35 (C): C 175.825 175.825 174.390 1.435 RESID 35 (C): CA 61.216 61.216 59.927 1.289 RESID 35 (C): CB 31.563 31.563 27.756 3.807 RESID 35 (C): H 9.133 9.133 8.406 0.727 RESID 36 (K): N 125.753 125.753 129.582 -3.829 RESID 36 (K): HA 4.324 4.324 4.352 -0.028 RESID 36 (K): C 176.323 176.323 175.408 0.915 RESID 36 (K): CA 55.921 55.921 54.918 1.003 RESID 36 (K): CB 32.422 32.422 30.955 1.467 RESID 36 (K): H 8.343 8.343 8.105 0.238 RESID 37 (R): N 127.726 127.726 120.782 6.944 RESID 37 (R): HA 4.133 4.133 4.489 -0.356 RESID 37 (R): C 177.650 177.650 176.455 1.195 RESID 37 (R): CA 56.595 56.595 55.141 1.454 RESID 37 (R): CB 30.759 30.759 31.997 -1.238 RESID 37 (R): H 9.381 9.381 7.365 2.016 RESID 38 (E): N 131.710 131.710 125.673 6.037 RESID 38 (E): HA 3.933 3.933 4.259 -0.326 RESID 38 (E): C 177.342 177.342 176.206 1.136 RESID 38 (E): CA 58.288 58.288 56.991 1.297 RESID 38 (E): CB 28.628 28.628 28.098 0.530 RESID 38 (E): H 9.079 9.079 8.958 0.121 RESID 39 (G): N 112.546 112.546 108.548 3.998 RESID 39 (G): C 173.431 173.431 174.848 -1.417 RESID 39 (G): CA 44.725 44.725 45.568 -0.843 RESID 39 (G): H 8.693 8.693 8.619 0.074 RESID 40 (C): N 123.383 123.383 120.097 3.286 RESID 40 (C): HA 4.492 4.492 4.608 -0.116 RESID 40 (C): C 175.659 175.659 175.904 -0.245 RESID 40 (C): CA 59.558 59.558 60.116 -0.558 RESID 40 (C): CB 30.181 30.181 29.427 0.754 RESID 40 (C): H 7.838 7.838 7.770 0.068 RESID 41 (G): N 108.697 108.697 109.831 -1.134 RESID 41 (G): C 174.261 174.261 173.557 0.704 RESID 41 (G): CA 46.283 46.283 46.276 0.007 RESID 41 (G): H 8.109 8.109 8.308 -0.199 RESID 42 (F): N 124.198 124.198 117.312 6.886 RESID 42 (F): HA 4.579 4.579 4.920 -0.341 RESID 42 (F): C 172.886 172.886 173.740 -0.854 RESID 42 (F): CA 58.164 58.164 54.158 4.006 RESID 42 (F): CB 38.872 38.872 41.320 -2.448 RESID 42 (F): H 8.140 8.140 7.494 0.646 RESID 43 (D): N 129.158 129.158 121.244 7.914 RESID 43 (D): HA 5.377 5.377 4.802 0.575 RESID 43 (D): C 175.493 175.493 175.215 0.278 RESID 43 (D): CA 51.991 51.991 53.318 -1.327 RESID 43 (D): CB 42.089 42.089 42.429 -0.340 RESID 43 (D): H 7.830 7.830 8.565 -0.735 RESID 44 (Y): N 121.015 121.015 116.364 4.651 RESID 44 (Y): HA 5.072 5.072 5.124 -0.052 RESID 44 (Y): C 173.882 173.882 173.824 0.058 RESID 44 (Y): CA 54.551 54.551 56.476 -1.925 RESID 44 (Y): CB 41.061 41.061 39.576 1.485 RESID 44 (Y): H 9.264 9.264 7.759 1.505 RESID 45 (C): N 121.008 121.008 122.825 -1.817 RESID 45 (C): HA 5.157 5.157 4.766 0.391 RESID 45 (C): C 178.385 178.385 175.846 2.539 RESID 45 (C): CA 56.934 56.934 60.803 -3.869 RESID 45 (C): CB 31.953 31.953 29.719 2.234 RESID 45 (C): H 8.420 8.420 9.120 -0.700 RESID 46 (T): N 120.657 120.657 121.573 -0.916 RESID 46 (T): HA 4.090 4.090 4.249 -0.159 RESID 46 (T): C 174.593 174.593 175.214 -0.621 RESID 46 (T): CA 64.084 64.084 62.973 1.111 RESID 46 (T): CB 66.577 66.577 68.571 -1.994 RESID 46 (T): H 8.518 8.518 8.803 -0.285 RESID 47 (K): N 124.516 124.516 120.122 4.394 RESID 47 (K): HA 4.377 4.377 4.251 0.126 RESID 47 (K): C 177.319 177.319 177.094 0.225 RESID 47 (K): CA 58.163 58.163 58.928 -0.765 RESID 47 (K): CB 32.753 32.753 32.558 0.195 RESID 47 (K): H 9.452 9.452 8.542 0.910 RESID 48 (C): N 116.543 116.543 115.001 1.542 RESID 48 (C): HA 4.817 4.817 4.831 -0.014 RESID 48 (C): C 175.920 175.920 175.316 0.604 RESID 48 (C): CA 57.997 57.997 57.550 0.447 RESID 48 (C): CB 32.109 32.109 29.313 2.796 RESID 48 (C): H 8.244 8.244 7.928 0.316 RESID 49 (L): N 118.590 118.590 122.219 -3.629 RESID 49 (L): HA 4.247 4.247 4.364 -0.117 RESID 49 (L): C 176.916 176.916 176.212 0.704 RESID 49 (L): CA 56.333 56.333 56.078 0.255 RESID 49 (L): CB 36.861 36.861 39.170 -2.309 RESID 49 (L): H 8.181 8.181 8.115 0.066 RESID 50 (C): N 115.484 115.484 116.636 -1.152 RESID 50 (C): HA 4.938 4.938 4.739 0.199 RESID 50 (C): C 173.194 173.194 174.020 -0.826 RESID 50 (C): CA 57.589 57.589 56.825 0.764 RESID 50 (C): CB 30.662 30.662 32.365 -1.703 RESID 50 (C): H 8.001 8.001 7.899 0.102 RESID 51 (N): N 116.975 116.975 119.586 -2.611 RESID 51 (N): HA 4.427 4.427 4.704 -0.277 RESID 51 (N): C 174.640 174.640 175.229 -0.589 RESID 51 (N): CA 54.190 54.190 54.461 -0.271 RESID 51 (N): CB 38.421 38.421 38.591 -0.170 RESID 51 (N): H 8.453 8.453 8.868 -0.415 RESID 52 (Y): N 123.645 123.645 124.458 -0.813 RESID 52 (Y): HA 3.628 3.628 4.230 -0.602 RESID 52 (Y): C 173.953 173.953 177.018 -3.065 RESID 52 (Y): CA 61.742 61.742 59.856 1.886 RESID 52 (Y): CB 37.030 37.030 39.768 -2.738 RESID 52 (Y): H 8.903 8.903 7.897 1.006 RESID 53 (H): N 123.135 123.135 117.835 5.300 RESID 53 (H): HA 4.673 4.673 4.763 -0.090 RESID 53 (H): C 173.360 173.360 176.066 -2.706 RESID 53 (H): CA 51.116 51.116 57.520 -6.404 RESID 53 (H): CB 29.297 29.297 29.543 -0.246 RESID 53 (H): H 5.918 5.918 8.108 -2.190 RESID 54 (T): N 110.786 110.786 112.493 -1.707 RESID 54 (T): HA 3.786 3.786 4.258 -0.472 RESID 54 (T): C 175.778 175.778 176.542 -0.764 RESID 54 (T): CA 62.088 62.088 64.713 -2.625 RESID 54 (T): CB 68.634 68.634 69.122 -0.488 RESID 54 (T): H 7.632 7.632 8.196 -0.564 RESID 55 (T): N 113.157 113.157 115.078 -1.921 RESID 55 (T): HA 4.656 4.656 4.128 0.528 RESID 55 (T): C 175.209 175.209 174.878 0.331 RESID 55 (T): CA 60.909 60.909 64.505 -3.596 RESID 55 (T): CB 68.720 68.720 69.061 -0.341 RESID 55 (T): H 7.746 7.746 8.432 -0.686 RESID 56 (K): N 122.548 122.548 117.328 5.220 RESID 56 (K): HA 4.247 4.247 4.496 -0.249 RESID 56 (K): C 176.726 176.726 174.049 2.677 RESID 56 (K): CA 56.714 56.714 55.552 1.162 RESID 56 (K): CB 32.279 32.279 34.056 -1.777 RESID 56 (K): H 8.344 8.344 7.552 0.792 RESID 57 (D): N 119.260 119.260 120.912 -1.652 RESID 57 (D): HA 4.684 4.684 4.455 0.229 RESID 57 (D): C 176.323 176.323 176.599 -0.276 RESID 57 (D): CA 53.331 53.331 55.662 -2.331 RESID 57 (D): CB 41.168 41.168 40.318 0.850 RESID 57 (D): H 8.201 8.201 8.470 -0.269 N HA C CA CB H RESID 15 (K): 1.003 -0.207 -0.921 -0.077 0.726 0.188 RESID 16 (A): 2.319 -0.368 -0.580 0.143 0.163 -0.239 RESID 17 (C): 3.443 0.276 2.275 -0.515 1.342 1.341 RESID 18 (I): 3.684 -0.104 -0.105 -0.458 0.022 -1.295 RESID 19 (R): 2.299 0.039 0.977 -0.341 0.969 1.166 RESID 20 (C): 4.257 0.097 4.897 1.441 2.967 0.689 RESID 21 (N): 1.524 -0.075 -0.019 0.915 1.557 0.602 RESID 22 (S): 5.224 0.035 ----- 1.222 -2.591 0.599 RESID 23 (P): ----- -0.377 ----- 1.312 1.161 ----- RESID 24 (A): -1.960 -0.088 -0.213 -0.218 -1.668 0.472 RESID 25 (K): -4.751 0.190 0.378 0.642 0.872 -0.287 RESID 26 (Y): -1.603 0.480 -1.829 -2.075 1.206 0.514 RESID 27 (D): -0.064 -0.213 -0.133 -0.813 0.855 -0.406 RESID 28 (C): -1.207 -0.298 -0.198 -1.472 -0.336 0.082 RESID 29 (Y): 3.837 0.092 1.587 -0.887 -1.296 0.470 RESID 30 (L): 1.718 -0.569 1.297 -0.141 -0.363 0.080 RESID 31 (Q): 0.058 -0.558 -1.035 -0.192 -1.173 -0.207 RESID 32 (R): 5.695 -0.122 -0.530 -0.590 2.434 -0.594 RESID 33 (A): 7.690 0.003 -0.745 -1.139 -1.855 0.109 RESID 34 (T): -3.276 0.128 -0.956 -0.092 1.163 0.139 RESID 35 (C): 6.047 -0.260 1.435 1.289 3.807 0.727 RESID 36 (K): -3.829 -0.028 0.915 1.003 1.467 0.238 RESID 37 (R): 6.944 -0.356 1.195 1.454 -1.238 2.016 RESID 38 (E): 6.037 -0.326 1.136 1.297 0.530 0.121 RESID 39 (G): 3.998 ----- -1.417 -0.843 ----- 0.074 RESID 40 (C): 3.286 -0.116 -0.245 -0.558 0.754 0.068 RESID 41 (G): -1.134 ----- 0.704 0.007 ----- -0.199 RESID 42 (F): 6.886 -0.341 -0.854 4.006 -2.448 0.646 RESID 43 (D): 7.914 0.575 0.278 -1.327 -0.340 -0.735 RESID 44 (Y): 4.651 -0.052 0.058 -1.925 1.485 1.505 RESID 45 (C): -1.817 0.391 2.539 -3.869 2.234 -0.700 RESID 46 (T): -0.916 -0.159 -0.621 1.111 -1.994 -0.285 RESID 47 (K): 4.394 0.126 0.225 -0.765 0.195 0.910 RESID 48 (C): 1.542 -0.014 0.604 0.447 2.796 0.316 RESID 49 (L): -3.629 -0.117 0.704 0.255 -2.309 0.066 RESID 50 (C): -1.152 0.199 -0.826 0.764 -1.703 0.102 RESID 51 (N): -2.611 -0.277 -0.589 -0.271 -0.170 -0.415 RESID 52 (Y): -0.813 -0.602 -3.065 1.886 -2.738 1.006 RESID 53 (H): 5.300 -0.090 -2.706 -6.404 -0.246 -2.190 RESID 54 (T): -1.707 -0.472 -0.764 -2.625 -0.488 -0.564 RESID 55 (T): -1.921 0.528 0.331 -3.596 -0.341 -0.686 RESID 56 (K): 5.220 -0.249 2.677 1.162 -1.777 0.792 RESID 57 (D): -1.652 0.229 -0.276 -2.331 0.850 -0.269 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 43 Average Difference: -1.674 +/- 3.532 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 46 Average Difference: 0.061 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.417 ppm Count: 42 Average Difference: -0.134 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.758 ppm Count: 44 Average Difference: 0.325 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 42 Average Difference: -0.136 +/- 1.618 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 43 Average Difference: -0.146 +/- 0.750 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.415 0.499 RESID 14 (L): HA 4.914 4.914 4.584 0.330 RESID 14 (L): C 176.963 176.963 176.738 0.225 RESID 14 (L): CA 54.055 54.055 54.289 -0.234 RESID 14 (L): CB 44.013 44.013 42.521 1.492 RESID 14 (L): H 8.089 8.089 7.742 0.347 RESID 15 (K): N 121.013 121.013 122.855 -1.842 RESID 15 (K): HA 4.323 4.323 4.365 -0.042 RESID 15 (K): C 174.711 174.711 175.559 -0.848 RESID 15 (K): CA 53.956 53.956 54.942 -0.986 RESID 15 (K): CB 35.171 35.171 33.859 1.312 RESID 15 (K): H 8.548 8.548 8.697 -0.149 RESID 16 (A): N 124.835 124.835 129.701 -4.866 RESID 16 (A): HA 4.424 4.424 4.519 -0.095 RESID 16 (A): C 176.513 176.513 177.537 -1.024 RESID 16 (A): CA 50.701 50.701 51.695 -0.994 RESID 16 (A): CB 19.404 19.404 19.036 0.368 RESID 16 (A): H 8.119 8.119 8.447 -0.328 RESID 17 (C): N 125.963 125.963 122.924 3.039 RESID 17 (C): HA 4.530 4.530 4.357 0.173 RESID 17 (C): C 179.428 179.428 177.242 2.186 RESID 17 (C): CA 59.687 59.687 58.767 0.920 RESID 17 (C): CB 31.087 31.087 29.617 1.470 RESID 17 (C): H 9.517 9.517 8.109 1.408 RESID 18 (I): N 124.917 124.917 121.730 3.187 RESID 18 (I): HA 4.039 4.039 4.194 -0.155 RESID 18 (I): C 175.825 175.825 175.827 -0.002 RESID 18 (I): CA 62.353 62.353 62.894 -0.541 RESID 18 (I): CB 37.671 37.671 37.406 0.265 RESID 18 (I): H 7.244 7.244 8.521 -1.277 RESID 19 (R): N 124.247 124.247 123.322 0.925 RESID 19 (R): HA 4.235 4.235 4.254 -0.019 RESID 19 (R): C 177.413 177.413 176.744 0.669 RESID 19 (R): CA 57.820 57.820 58.387 -0.567 RESID 19 (R): CB 31.496 31.496 30.671 0.825 RESID 19 (R): H 9.392 9.392 8.115 1.277 RESID 20 (C): N 118.959 118.959 115.374 3.585 RESID 20 (C): HA 4.933 4.933 4.894 0.039 RESID 20 (C): C 178.409 178.409 173.590 4.819 RESID 20 (C): CA 58.663 58.663 57.185 1.478 RESID 20 (C): CB 32.067 32.067 29.173 2.894 RESID 20 (C): H 8.541 8.541 8.010 0.531 RESID 21 (N): N 120.450 120.450 119.669 0.781 RESID 21 (N): HA 4.422 4.422 4.492 -0.070 RESID 21 (N): C 174.237 174.237 174.306 -0.069 RESID 21 (N): CA 55.172 55.172 53.923 1.249 RESID 21 (N): CB 38.545 38.545 37.388 1.157 RESID 21 (N): H 8.533 8.533 8.044 0.489 RESID 22 (S): N 119.717 119.717 114.637 5.080 RESID 22 (S): HA 4.643 4.643 4.795 -0.152 RESID 22 (S): CA 58.269 58.269 55.634 2.635 RESID 22 (S): CB 61.998 61.998 65.373 -3.375 RESID 22 (S): H 8.742 8.742 7.999 0.743 RESID 23 (P): HA 4.375 4.375 4.433 -0.058 RESID 23 (P): CA 64.211 64.211 62.754 1.457 RESID 23 (P): CB 31.883 31.883 30.329 1.554 RESID 24 (A): N 126.670 126.670 128.532 -1.862 RESID 24 (A): HA 4.756 4.756 4.644 0.112 RESID 24 (A): C 176.157 176.157 176.405 -0.248 RESID 24 (A): CA 49.817 49.817 50.413 -0.596 RESID 24 (A): CB 19.920 19.920 21.209 -1.289 RESID 24 (A): H 8.732 8.732 8.852 -0.120 RESID 25 (K): N 122.456 122.456 127.141 -4.685 RESID 25 (K): HA 4.260 4.260 4.119 0.141 RESID 25 (K): C 175.612 175.612 175.329 0.283 RESID 25 (K): CA 56.269 56.269 55.229 1.040 RESID 25 (K): CB 32.912 32.912 31.764 1.148 RESID 25 (K): H 8.045 8.045 8.339 -0.294 RESID 26 (Y): N 128.452 128.452 129.577 -1.125 RESID 26 (Y): HA 5.275 5.275 4.741 0.534 RESID 26 (Y): C 173.550 173.550 175.469 -1.919 RESID 26 (Y): CA 54.572 54.572 58.143 -3.571 RESID 26 (Y): CB 40.463 40.463 39.777 0.686 RESID 26 (Y): H 8.734 8.734 8.067 0.667 RESID 27 (D): N 129.563 129.563 127.015 2.548 RESID 27 (D): HA 4.525 4.525 4.624 -0.099 RESID 27 (D): C 175.920 175.920 175.468 0.452 RESID 27 (D): CA 51.470 51.470 53.110 -1.640 RESID 27 (D): CB 42.426 42.426 42.047 0.379 RESID 27 (D): H 8.714 8.714 8.395 0.319 RESID 28 (C): N 122.534 122.534 123.591 -1.057 RESID 28 (C): HA 3.753 3.753 4.033 -0.280 RESID 28 (C): C 175.043 175.043 175.645 -0.602 RESID 28 (C): CA 58.504 58.504 60.168 -1.664 RESID 28 (C): CB 26.501 26.501 27.229 -0.728 RESID 28 (C): H 8.226 8.226 8.432 -0.206 RESID 29 (Y): N 123.853 123.853 118.908 4.945 RESID 29 (Y): HA 4.319 4.319 4.175 0.144 RESID 29 (Y): C 177.722 177.722 176.374 1.348 RESID 29 (Y): CA 59.695 59.695 60.995 -1.300 RESID 29 (Y): CB 37.305 37.305 38.748 -1.442 RESID 29 (Y): H 8.206 8.206 7.937 0.269 RESID 30 (L): N 117.184 117.184 114.971 2.213 RESID 30 (L): HA 4.068 4.068 4.612 -0.544 RESID 30 (L): C 177.058 177.058 175.575 1.483 RESID 30 (L): CA 53.970 53.970 54.232 -0.262 RESID 30 (L): CB 42.216 42.216 42.880 -0.664 RESID 30 (L): H 7.681 7.681 7.530 0.151 RESID 31 (Q): N 115.267 115.267 116.208 -0.941 RESID 31 (Q): HA 3.551 3.551 4.151 -0.600 RESID 31 (Q): C 173.739 173.739 174.975 -1.236 RESID 31 (Q): CA 57.133 57.133 57.325 -0.192 RESID 31 (Q): CB 25.119 25.119 26.089 -0.970 RESID 31 (Q): H 7.740 7.740 7.884 -0.144 RESID 32 (R): N 120.485 120.485 115.564 4.921 RESID 32 (R): HA 5.053 5.053 4.963 0.090 RESID 32 (R): C 173.384 173.384 173.717 -0.333 RESID 32 (R): CA 52.928 52.928 53.833 -0.905 RESID 32 (R): CB 36.499 36.499 34.179 2.320 RESID 32 (R): H 7.213 7.213 7.750 -0.537 RESID 33 (A): N 130.237 130.237 122.861 7.376 RESID 33 (A): HA 5.295 5.295 4.963 0.332 RESID 33 (A): C 174.522 174.522 175.149 -0.627 RESID 33 (A): CA 49.099 49.099 50.213 -1.114 RESID 33 (A): CB 20.309 20.309 22.228 -1.919 RESID 33 (A): H 8.763 8.763 8.798 -0.035 RESID 34 (T): N 114.351 114.351 117.412 -3.061 RESID 34 (T): HA 4.904 4.904 4.798 0.106 RESID 34 (T): C 173.597 173.597 174.333 -0.736 RESID 34 (T): CA 60.450 60.450 60.086 0.364 RESID 34 (T): CB 70.553 70.553 69.450 1.103 RESID 34 (T): H 8.269 8.269 7.845 0.424 RESID 35 (C): N 133.180 133.180 127.835 5.345 RESID 35 (C): HA 3.909 3.909 4.189 -0.280 RESID 35 (C): C 175.825 175.825 175.545 0.280 RESID 35 (C): CA 61.216 61.216 60.812 0.404 RESID 35 (C): CB 31.563 31.563 29.352 2.211 RESID 35 (C): H 9.133 9.133 8.448 0.685 RESID 36 (K): N 125.753 125.753 128.178 -2.425 RESID 36 (K): HA 4.324 4.324 4.156 0.168 RESID 36 (K): C 176.323 176.323 176.799 -0.476 RESID 36 (K): CA 55.921 55.921 56.478 -0.557 RESID 36 (K): CB 32.422 32.422 32.460 -0.038 RESID 36 (K): H 8.343 8.343 8.232 0.111 RESID 37 (R): N 127.726 127.726 122.178 5.548 RESID 37 (R): HA 4.133 4.133 4.184 -0.051 RESID 37 (R): C 177.650 177.650 177.814 -0.164 RESID 37 (R): CA 56.595 56.595 56.679 -0.084 RESID 37 (R): CB 30.759 30.759 30.713 0.046 RESID 37 (R): H 9.381 9.381 7.616 1.765 RESID 38 (E): N 131.710 131.710 125.288 6.422 RESID 38 (E): HA 3.933 3.933 4.070 -0.137 RESID 38 (E): C 177.342 177.342 177.640 -0.298 RESID 38 (E): CA 58.288 58.288 59.375 -1.087 RESID 38 (E): CB 28.628 28.628 29.316 -0.688 RESID 38 (E): H 9.079 9.079 8.735 0.344 RESID 39 (G): N 112.546 112.546 106.450 6.096 RESID 39 (G): C 173.431 173.431 174.907 -1.476 RESID 39 (G): CA 44.725 44.725 46.556 -1.831 RESID 39 (G): H 8.693 8.693 8.355 0.338 RESID 40 (C): N 123.383 123.383 119.047 4.336 RESID 40 (C): HA 4.492 4.492 4.642 -0.150 RESID 40 (C): C 175.659 175.659 175.595 0.064 RESID 40 (C): CA 59.558 59.558 59.582 -0.024 RESID 40 (C): CB 30.181 30.181 29.994 0.187 RESID 40 (C): H 7.838 7.838 7.653 0.185 RESID 41 (G): N 108.697 108.697 109.353 -0.656 RESID 41 (G): C 174.261 174.261 173.602 0.659 RESID 41 (G): CA 46.283 46.283 46.192 0.091 RESID 41 (G): H 8.109 8.109 8.158 -0.049 RESID 42 (F): N 124.198 124.198 117.140 7.058 RESID 42 (F): HA 4.579 4.579 4.921 -0.342 RESID 42 (F): C 172.886 172.886 173.655 -0.769 RESID 42 (F): CA 58.164 58.164 54.501 3.663 RESID 42 (F): CB 38.872 38.872 41.587 -2.715 RESID 42 (F): H 8.140 8.140 7.752 0.388 RESID 43 (D): N 129.158 129.158 120.807 8.351 RESID 43 (D): HA 5.377 5.377 4.584 0.793 RESID 43 (D): C 175.493 175.493 175.091 0.402 RESID 43 (D): CA 51.991 51.991 53.400 -1.409 RESID 43 (D): CB 42.089 42.089 42.183 -0.094 RESID 43 (D): H 7.830 7.830 8.511 -0.681 RESID 44 (Y): N 121.015 121.015 116.235 4.780 RESID 44 (Y): HA 5.072 5.072 5.052 0.020 RESID 44 (Y): C 173.882 173.882 173.478 0.404 RESID 44 (Y): CA 54.551 54.551 56.877 -2.326 RESID 44 (Y): CB 41.061 41.061 39.247 1.814 RESID 44 (Y): H 9.264 9.264 7.628 1.636 RESID 45 (C): N 121.008 121.008 120.891 0.117 RESID 45 (C): HA 5.157 5.157 4.733 0.424 RESID 45 (C): C 178.385 178.385 175.808 2.577 RESID 45 (C): CA 56.934 56.934 60.243 -3.309 RESID 45 (C): CB 31.953 31.953 30.671 1.282 RESID 45 (C): H 8.420 8.420 8.874 -0.454 RESID 46 (T): N 120.657 120.657 120.705 -0.048 RESID 46 (T): HA 4.090 4.090 4.416 -0.326 RESID 46 (T): C 174.593 174.593 175.585 -0.992 RESID 46 (T): CA 64.084 64.084 63.388 0.696 RESID 46 (T): CB 66.577 66.577 68.678 -2.101 RESID 46 (T): H 8.518 8.518 8.768 -0.250 RESID 47 (K): N 124.516 124.516 121.207 3.309 RESID 47 (K): HA 4.377 4.377 4.160 0.217 RESID 47 (K): C 177.319 177.319 177.945 -0.626 RESID 47 (K): CA 58.163 58.163 58.789 -0.627 RESID 47 (K): CB 32.753 32.753 32.518 0.235 RESID 47 (K): H 9.452 9.452 8.173 1.279 RESID 48 (C): N 116.543 116.543 115.153 1.390 RESID 48 (C): HA 4.817 4.817 4.520 0.297 RESID 48 (C): C 175.920 175.920 175.290 0.630 RESID 48 (C): CA 57.997 57.997 58.383 -0.386 RESID 48 (C): CB 32.109 32.109 28.442 3.667 RESID 48 (C): H 8.244 8.244 8.236 0.008 RESID 49 (L): N 118.590 118.590 121.982 -3.392 RESID 49 (L): HA 4.247 4.247 4.418 -0.171 RESID 49 (L): C 176.916 176.916 175.873 1.043 RESID 49 (L): CA 56.333 56.333 55.929 0.404 RESID 49 (L): CB 36.861 36.861 39.686 -2.825 RESID 49 (L): H 8.181 8.181 7.845 0.336 RESID 50 (C): N 115.484 115.484 116.275 -0.791 RESID 50 (C): HA 4.938 4.938 4.758 0.180 RESID 50 (C): C 173.194 173.194 174.300 -1.106 RESID 50 (C): CA 57.589 57.589 56.191 1.398 RESID 50 (C): CB 30.662 30.662 31.627 -0.965 RESID 50 (C): H 8.001 8.001 7.991 0.010 RESID 51 (N): N 116.975 116.975 117.777 -0.802 RESID 51 (N): HA 4.427 4.427 4.668 -0.241 RESID 51 (N): C 174.640 174.640 174.939 -0.299 RESID 51 (N): CA 54.190 54.190 54.538 -0.348 RESID 51 (N): CB 38.421 38.421 38.620 -0.199 RESID 51 (N): H 8.453 8.453 8.691 -0.238 RESID 52 (Y): N 123.645 123.645 124.752 -1.107 RESID 52 (Y): HA 3.628 3.628 4.384 -0.756 RESID 52 (Y): C 173.953 173.953 175.953 -2.000 RESID 52 (Y): CA 61.742 61.742 59.188 2.554 RESID 52 (Y): CB 37.030 37.030 39.826 -2.796 RESID 52 (Y): H 8.903 8.903 8.194 0.709 RESID 53 (H): N 123.135 123.135 123.590 -0.455 RESID 53 (H): HA 4.673 4.673 4.473 0.200 RESID 53 (H): C 173.360 173.360 174.997 -1.637 RESID 53 (H): CA 51.116 51.116 56.876 -5.760 RESID 53 (H): CB 29.297 29.297 27.709 1.588 RESID 53 (H): H 5.918 5.918 8.001 -2.083 RESID 54 (T): N 110.786 110.786 114.635 -3.849 RESID 54 (T): HA 3.786 3.786 4.535 -0.749 RESID 54 (T): C 175.778 175.778 175.747 0.031 RESID 54 (T): CA 62.088 62.088 63.739 -1.651 RESID 54 (T): CB 68.634 68.634 70.088 -1.454 RESID 54 (T): H 7.632 7.632 8.435 -0.803 RESID 55 (T): N 113.157 113.157 113.603 -0.446 RESID 55 (T): HA 4.656 4.656 4.448 0.208 RESID 55 (T): C 175.209 175.209 175.128 0.081 RESID 55 (T): CA 60.909 60.909 61.841 -0.932 RESID 55 (T): CB 68.720 68.720 69.479 -0.759 RESID 55 (T): H 7.746 7.746 8.422 -0.676 RESID 56 (K): N 122.548 122.548 122.587 -0.039 RESID 56 (K): HA 4.247 4.247 4.526 -0.279 RESID 56 (K): C 176.726 176.726 175.695 1.031 RESID 56 (K): CA 56.714 56.714 55.311 1.403 RESID 56 (K): CB 32.279 32.279 33.360 -1.081 RESID 56 (K): H 8.344 8.344 8.205 0.139 RESID 57 (D): N 119.260 119.260 120.252 -0.992 RESID 57 (D): HA 4.684 4.684 4.484 0.200 RESID 57 (D): C 176.323 176.323 176.857 -0.534 RESID 57 (D): CA 53.331 53.331 54.361 -1.030 RESID 57 (D): CB 41.168 41.168 40.884 0.284 RESID 57 (D): H 8.201 8.201 8.400 -0.199 N HA C CA CB H RESID 15 (K): -1.842 -0.042 -0.848 -0.986 1.312 -0.149 RESID 16 (A): -4.866 -0.095 -1.024 -0.994 0.368 -0.328 RESID 17 (C): 3.039 0.173 2.186 0.920 1.470 1.408 RESID 18 (I): 3.187 -0.155 -0.002 -0.541 0.265 -1.277 RESID 19 (R): 0.925 -0.019 0.669 -0.567 0.825 1.277 RESID 20 (C): 3.585 0.039 4.819 1.478 2.894 0.531 RESID 21 (N): 0.781 -0.070 -0.069 1.249 1.157 0.489 RESID 22 (S): 5.080 -0.152 ----- 2.635 -3.375 0.743 RESID 23 (P): ----- -0.058 ----- 1.457 1.554 ----- RESID 24 (A): -1.862 0.112 -0.248 -0.596 -1.289 -0.120 RESID 25 (K): -4.685 0.141 0.283 1.040 1.148 -0.294 RESID 26 (Y): -1.125 0.534 -1.919 -3.571 0.686 0.667 RESID 27 (D): 2.548 -0.099 0.452 -1.640 0.379 0.319 RESID 28 (C): -1.057 -0.280 -0.602 -1.664 -0.728 -0.206 RESID 29 (Y): 4.945 0.144 1.348 -1.300 -1.442 0.269 RESID 30 (L): 2.213 -0.544 1.483 -0.262 -0.664 0.151 RESID 31 (Q): -0.941 -0.600 -1.236 -0.192 -0.970 -0.144 RESID 32 (R): 4.921 0.090 -0.333 -0.905 2.320 -0.537 RESID 33 (A): 7.376 0.332 -0.627 -1.114 -1.919 -0.035 RESID 34 (T): -3.061 0.106 -0.736 0.364 1.103 0.424 RESID 35 (C): 5.345 -0.280 0.280 0.404 2.211 0.685 RESID 36 (K): -2.425 0.168 -0.476 -0.557 -0.038 0.111 RESID 37 (R): 5.548 -0.051 -0.164 -0.084 0.046 1.765 RESID 38 (E): 6.422 -0.137 -0.298 -1.087 -0.688 0.344 RESID 39 (G): 6.096 ----- -1.476 -1.831 ----- 0.338 RESID 40 (C): 4.336 -0.150 0.064 -0.024 0.187 0.185 RESID 41 (G): -0.656 ----- 0.659 0.091 ----- -0.049 RESID 42 (F): 7.058 -0.342 -0.769 3.663 -2.715 0.388 RESID 43 (D): 8.351 0.793 0.402 -1.409 -0.094 -0.681 RESID 44 (Y): 4.780 0.020 0.404 -2.326 1.814 1.636 RESID 45 (C): 0.117 0.424 2.577 -3.309 1.282 -0.454 RESID 46 (T): -0.048 -0.326 -0.992 0.696 -2.101 -0.250 RESID 47 (K): 3.309 0.217 -0.626 -0.627 0.235 1.279 RESID 48 (C): 1.390 0.297 0.630 -0.386 3.667 0.008 RESID 49 (L): -3.392 -0.171 1.043 0.404 -2.825 0.336 RESID 50 (C): -0.791 0.180 -1.106 1.398 -0.965 0.010 RESID 51 (N): -0.802 -0.241 -0.299 -0.348 -0.199 -0.238 RESID 52 (Y): -1.107 -0.756 -2.000 2.554 -2.796 0.709 RESID 53 (H): -0.455 0.200 -1.637 -5.760 1.588 -2.083 RESID 54 (T): -3.849 -0.749 0.031 -1.651 -1.454 -0.803 RESID 55 (T): -0.446 0.208 0.081 -0.932 -0.759 -0.676 RESID 56 (K): -0.039 -0.279 1.031 1.403 -1.081 0.139 RESID 57 (D): -0.992 0.200 -0.534 -1.030 0.284 -0.199 DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 43 Average Difference: -1.335 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 46 Average Difference: 0.018 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 42 Average Difference: -0.015 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 44 Average Difference: 0.367 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 42 Average Difference: -0.052 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 43 Average Difference: -0.140 +/- 0.728 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.080 0.834 RESID 14 (L): HA 4.914 4.914 4.801 0.113 RESID 14 (L): C 176.963 176.963 176.919 0.044 RESID 14 (L): CA 54.055 54.055 53.837 0.218 RESID 14 (L): CB 44.013 44.013 42.391 1.622 RESID 14 (L): H 8.089 8.089 7.788 0.301 RESID 15 (K): N 121.013 121.013 123.233 -2.220 RESID 15 (K): HA 4.323 4.323 4.410 -0.087 RESID 15 (K): C 174.711 174.711 175.723 -1.012 RESID 15 (K): CA 53.956 53.956 54.522 -0.566 RESID 15 (K): CB 35.171 35.171 33.849 1.322 RESID 15 (K): H 8.548 8.548 8.462 0.086 RESID 16 (A): N 124.835 124.835 129.182 -4.347 RESID 16 (A): HA 4.424 4.424 4.457 -0.033 RESID 16 (A): C 176.513 176.513 177.542 -1.029 RESID 16 (A): CA 50.701 50.701 51.673 -0.972 RESID 16 (A): CB 19.404 19.404 18.784 0.620 RESID 16 (A): H 8.119 8.119 8.431 -0.312 RESID 17 (C): N 125.963 125.963 122.892 3.071 RESID 17 (C): HA 4.530 4.530 4.199 0.331 RESID 17 (C): C 179.428 179.428 177.130 2.298 RESID 17 (C): CA 59.687 59.687 59.378 0.309 RESID 17 (C): CB 31.087 31.087 29.544 1.543 RESID 17 (C): H 9.517 9.517 8.079 1.438 RESID 18 (I): N 124.917 124.917 121.599 3.318 RESID 18 (I): HA 4.039 4.039 4.169 -0.130 RESID 18 (I): C 175.825 175.825 175.850 -0.025 RESID 18 (I): CA 62.353 62.353 62.865 -0.512 RESID 18 (I): CB 37.671 37.671 37.392 0.280 RESID 18 (I): H 7.244 7.244 8.451 -1.207 RESID 19 (R): N 124.247 124.247 123.411 0.836 RESID 19 (R): HA 4.235 4.235 4.257 -0.022 RESID 19 (R): C 177.413 177.413 176.744 0.669 RESID 19 (R): CA 57.820 57.820 58.434 -0.614 RESID 19 (R): CB 31.496 31.496 30.701 0.794 RESID 19 (R): H 9.392 9.392 8.130 1.262 RESID 20 (C): N 118.959 118.959 115.179 3.780 RESID 20 (C): HA 4.933 4.933 4.905 0.028 RESID 20 (C): C 178.409 178.409 173.778 4.631 RESID 20 (C): CA 58.663 58.663 57.247 1.416 RESID 20 (C): CB 32.067 32.067 29.254 2.813 RESID 20 (C): H 8.541 8.541 8.060 0.481 RESID 21 (N): N 120.450 120.450 120.020 0.430 RESID 21 (N): HA 4.422 4.422 4.509 -0.087 RESID 21 (N): C 174.237 174.237 174.210 0.027 RESID 21 (N): CA 55.172 55.172 54.289 0.883 RESID 21 (N): CB 38.545 38.545 37.517 1.028 RESID 21 (N): H 8.533 8.533 8.032 0.501 RESID 22 (S): N 119.717 119.717 114.646 5.071 RESID 22 (S): HA 4.643 4.643 4.833 -0.190 RESID 22 (S): CA 58.269 58.269 55.998 2.271 RESID 22 (S): CB 61.998 61.998 64.871 -2.873 RESID 22 (S): H 8.742 8.742 8.124 0.618 RESID 23 (P): HA 4.375 4.375 4.464 -0.089 RESID 23 (P): CA 64.211 64.211 62.865 1.346 RESID 23 (P): CB 31.883 31.883 30.892 0.991 RESID 24 (A): N 126.670 126.670 128.729 -2.059 RESID 24 (A): HA 4.756 4.756 4.677 0.079 RESID 24 (A): C 176.157 176.157 176.745 -0.588 RESID 24 (A): CA 49.817 49.817 49.916 -0.099 RESID 24 (A): CB 19.920 19.920 21.606 -1.686 RESID 24 (A): H 8.732 8.732 8.487 0.245 RESID 25 (K): N 122.456 122.456 126.396 -3.940 RESID 25 (K): HA 4.260 4.260 4.157 0.102 RESID 25 (K): C 175.612 175.612 175.795 -0.183 RESID 25 (K): CA 56.269 56.269 56.325 -0.056 RESID 25 (K): CB 32.912 32.912 31.831 1.081 RESID 25 (K): H 8.045 8.045 8.206 -0.161 RESID 26 (Y): N 128.452 128.452 128.473 -0.021 RESID 26 (Y): HA 5.275 5.275 4.678 0.597 RESID 26 (Y): C 173.550 173.550 175.442 -1.892 RESID 26 (Y): CA 54.572 54.572 57.655 -3.083 RESID 26 (Y): CB 40.463 40.463 39.424 1.039 RESID 26 (Y): H 8.734 8.734 8.152 0.582 RESID 27 (D): N 129.563 129.563 127.368 2.195 RESID 27 (D): HA 4.525 4.525 4.660 -0.135 RESID 27 (D): C 175.920 175.920 175.837 0.083 RESID 27 (D): CA 51.470 51.470 52.296 -0.826 RESID 27 (D): CB 42.426 42.426 43.042 -0.616 RESID 27 (D): H 8.714 8.714 8.673 0.041 RESID 28 (C): N 122.534 122.534 123.111 -0.577 RESID 28 (C): HA 3.753 3.753 4.095 -0.342 RESID 28 (C): C 175.043 175.043 175.613 -0.570 RESID 28 (C): CA 58.504 58.504 59.464 -0.960 RESID 28 (C): CB 26.501 26.501 26.380 0.121 RESID 28 (C): H 8.226 8.226 8.364 -0.138 RESID 29 (Y): N 123.853 123.853 120.732 3.121 RESID 29 (Y): HA 4.319 4.319 4.172 0.147 RESID 29 (Y): C 177.722 177.722 176.516 1.206 RESID 29 (Y): CA 59.695 59.695 61.040 -1.345 RESID 29 (Y): CB 37.305 37.305 38.715 -1.410 RESID 29 (Y): H 8.206 8.206 7.900 0.306 RESID 30 (L): N 117.184 117.184 115.221 1.963 RESID 30 (L): HA 4.068 4.068 4.622 -0.554 RESID 30 (L): C 177.058 177.058 175.787 1.271 RESID 30 (L): CA 53.970 53.970 54.161 -0.191 RESID 30 (L): CB 42.216 42.216 42.645 -0.429 RESID 30 (L): H 7.681 7.681 7.554 0.127 RESID 31 (Q): N 115.267 115.267 115.252 0.015 RESID 31 (Q): HA 3.551 3.551 4.153 -0.602 RESID 31 (Q): C 173.739 173.739 174.684 -0.945 RESID 31 (Q): CA 57.133 57.133 57.250 -0.117 RESID 31 (Q): CB 25.119 25.119 25.973 -0.854 RESID 31 (Q): H 7.740 7.740 7.933 -0.193 RESID 32 (R): N 120.485 120.485 115.338 5.147 RESID 32 (R): HA 5.053 5.053 5.284 -0.231 RESID 32 (R): C 173.384 173.384 173.807 -0.423 RESID 32 (R): CA 52.928 52.928 53.416 -0.488 RESID 32 (R): CB 36.499 36.499 34.548 1.951 RESID 32 (R): H 7.213 7.213 7.784 -0.571 RESID 33 (A): N 130.237 130.237 122.273 7.964 RESID 33 (A): HA 5.295 5.295 5.238 0.057 RESID 33 (A): C 174.522 174.522 175.115 -0.593 RESID 33 (A): CA 49.099 49.099 50.276 -1.177 RESID 33 (A): CB 20.309 20.309 22.271 -1.962 RESID 33 (A): H 8.763 8.763 8.483 0.280 RESID 34 (T): N 114.351 114.351 117.004 -2.653 RESID 34 (T): HA 4.904 4.904 4.834 0.070 RESID 34 (T): C 173.597 173.597 174.854 -1.257 RESID 34 (T): CA 60.450 60.450 60.207 0.243 RESID 34 (T): CB 70.553 70.553 69.689 0.865 RESID 34 (T): H 8.269 8.269 7.975 0.294 RESID 35 (C): N 133.180 133.180 127.403 5.777 RESID 35 (C): HA 3.909 3.909 4.145 -0.236 RESID 35 (C): C 175.825 175.825 175.614 0.211 RESID 35 (C): CA 61.216 61.216 61.690 -0.473 RESID 35 (C): CB 31.563 31.563 29.173 2.390 RESID 35 (C): H 9.133 9.133 8.471 0.662 RESID 36 (K): N 125.753 125.753 127.212 -1.459 RESID 36 (K): HA 4.324 4.324 4.254 0.070 RESID 36 (K): C 176.323 176.323 177.086 -0.763 RESID 36 (K): CA 55.921 55.921 56.236 -0.315 RESID 36 (K): CB 32.422 32.422 32.615 -0.193 RESID 36 (K): H 8.343 8.343 8.173 0.170 RESID 37 (R): N 127.726 127.726 122.649 5.077 RESID 37 (R): HA 4.133 4.133 4.136 -0.003 RESID 37 (R): C 177.650 177.650 177.673 -0.023 RESID 37 (R): CA 56.595 56.595 56.752 -0.157 RESID 37 (R): CB 30.759 30.759 30.548 0.211 RESID 37 (R): H 9.381 9.381 7.644 1.737 RESID 38 (E): N 131.710 131.710 125.601 6.109 RESID 38 (E): HA 3.933 3.933 4.110 -0.177 RESID 38 (E): C 177.342 177.342 177.403 -0.061 RESID 38 (E): CA 58.288 58.288 59.009 -0.721 RESID 38 (E): CB 28.628 28.628 29.219 -0.591 RESID 38 (E): H 9.079 9.079 8.812 0.267 RESID 39 (G): N 112.546 112.546 106.036 6.510 RESID 39 (G): C 173.431 173.431 174.785 -1.354 RESID 39 (G): CA 44.725 44.725 46.147 -1.422 RESID 39 (G): H 8.693 8.693 8.330 0.363 RESID 40 (C): N 123.383 123.383 118.497 4.886 RESID 40 (C): HA 4.492 4.492 4.585 -0.093 RESID 40 (C): C 175.659 175.659 175.390 0.269 RESID 40 (C): CA 59.558 59.558 60.208 -0.650 RESID 40 (C): CB 30.181 30.181 30.118 0.063 RESID 40 (C): H 7.838 7.838 7.958 -0.120 RESID 41 (G): N 108.697 108.697 109.710 -1.013 RESID 41 (G): C 174.261 174.261 173.264 0.997 RESID 41 (G): CA 46.283 46.283 46.370 -0.087 RESID 41 (G): H 8.109 8.109 8.181 -0.072 RESID 42 (F): N 124.198 124.198 117.422 6.776 RESID 42 (F): HA 4.579 4.579 4.893 -0.314 RESID 42 (F): C 172.886 172.886 173.999 -1.113 RESID 42 (F): CA 58.164 58.164 54.038 4.126 RESID 42 (F): CB 38.872 38.872 41.269 -2.397 RESID 42 (F): H 8.140 8.140 7.716 0.424 RESID 43 (D): N 129.158 129.158 121.070 8.088 RESID 43 (D): HA 5.377 5.377 4.842 0.535 RESID 43 (D): C 175.493 175.493 175.031 0.462 RESID 43 (D): CA 51.991 51.991 53.055 -1.064 RESID 43 (D): CB 42.089 42.089 42.059 0.030 RESID 43 (D): H 7.830 7.830 8.484 -0.654 RESID 44 (Y): N 121.015 121.015 116.288 4.727 RESID 44 (Y): HA 5.072 5.072 5.107 -0.035 RESID 44 (Y): C 173.882 173.882 173.658 0.224 RESID 44 (Y): CA 54.551 54.551 56.499 -1.948 RESID 44 (Y): CB 41.061 41.061 40.023 1.038 RESID 44 (Y): H 9.264 9.264 7.600 1.664 RESID 45 (C): N 121.008 121.008 121.158 -0.150 RESID 45 (C): HA 5.157 5.157 4.950 0.207 RESID 45 (C): C 178.385 178.385 175.903 2.482 RESID 45 (C): CA 56.934 56.934 59.971 -3.037 RESID 45 (C): CB 31.953 31.953 29.770 2.183 RESID 45 (C): H 8.420 8.420 9.037 -0.617 RESID 46 (T): N 120.657 120.657 121.963 -1.306 RESID 46 (T): HA 4.090 4.090 4.201 -0.111 RESID 46 (T): C 174.593 174.593 175.325 -0.732 RESID 46 (T): CA 64.084 64.084 64.587 -0.503 RESID 46 (T): CB 66.577 66.577 68.726 -2.149 RESID 46 (T): H 8.518 8.518 8.801 -0.283 RESID 47 (K): N 124.516 124.516 120.384 4.132 RESID 47 (K): HA 4.377 4.377 4.197 0.180 RESID 47 (K): C 177.319 177.319 177.551 -0.232 RESID 47 (K): CA 58.163 58.163 58.993 -0.830 RESID 47 (K): CB 32.753 32.753 32.449 0.304 RESID 47 (K): H 9.452 9.452 8.230 1.222 RESID 48 (C): N 116.543 116.543 115.692 0.851 RESID 48 (C): HA 4.817 4.817 4.662 0.155 RESID 48 (C): C 175.920 175.920 175.634 0.286 RESID 48 (C): CA 57.997 57.997 57.201 0.796 RESID 48 (C): CB 32.109 32.109 27.904 4.205 RESID 48 (C): H 8.244 8.244 8.169 0.075 RESID 49 (L): N 118.590 118.590 121.226 -2.636 RESID 49 (L): HA 4.247 4.247 4.269 -0.022 RESID 49 (L): C 176.916 176.916 176.190 0.726 RESID 49 (L): CA 56.333 56.333 56.054 0.279 RESID 49 (L): CB 36.861 36.861 39.109 -2.248 RESID 49 (L): H 8.181 8.181 8.067 0.114 RESID 50 (C): N 115.484 115.484 115.983 -0.499 RESID 50 (C): HA 4.938 4.938 4.702 0.236 RESID 50 (C): C 173.194 173.194 174.257 -1.063 RESID 50 (C): CA 57.589 57.589 56.522 1.067 RESID 50 (C): CB 30.662 30.662 31.498 -0.836 RESID 50 (C): H 8.001 8.001 7.718 0.283 RESID 51 (N): N 116.975 116.975 118.840 -1.865 RESID 51 (N): HA 4.427 4.427 4.637 -0.210 RESID 51 (N): C 174.640 174.640 174.493 0.147 RESID 51 (N): CA 54.190 54.190 54.734 -0.544 RESID 51 (N): CB 38.421 38.421 38.826 -0.405 RESID 51 (N): H 8.453 8.453 8.576 -0.123 RESID 52 (Y): N 123.645 123.645 123.941 -0.296 RESID 52 (Y): HA 3.628 3.628 4.577 -0.949 RESID 52 (Y): C 173.953 173.953 176.563 -2.610 RESID 52 (Y): CA 61.742 61.742 58.051 3.691 RESID 52 (Y): CB 37.030 37.030 40.609 -3.579 RESID 52 (Y): H 8.903 8.903 8.378 0.525 RESID 53 (H): N 123.135 123.135 123.614 -0.479 RESID 53 (H): HA 4.673 4.673 4.602 0.071 RESID 53 (H): C 173.360 173.360 175.176 -1.816 RESID 53 (H): CA 51.116 51.116 56.167 -5.051 RESID 53 (H): CB 29.297 29.297 27.319 1.978 RESID 53 (H): H 5.918 5.918 7.866 -1.948 RESID 54 (T): N 110.786 110.786 113.902 -3.116 RESID 54 (T): HA 3.786 3.786 4.428 -0.642 RESID 54 (T): C 175.778 175.778 175.605 0.173 RESID 54 (T): CA 62.088 62.088 64.671 -2.583 RESID 54 (T): CB 68.634 68.634 69.765 -1.131 RESID 54 (T): H 7.632 7.632 8.436 -0.804 RESID 55 (T): N 113.157 113.157 112.565 0.592 RESID 55 (T): HA 4.656 4.656 4.420 0.236 RESID 55 (T): C 175.209 175.209 174.647 0.562 RESID 55 (T): CA 60.909 60.909 61.947 -1.038 RESID 55 (T): CB 68.720 68.720 68.971 -0.251 RESID 55 (T): H 7.746 7.746 8.332 -0.586 RESID 56 (K): N 122.548 122.548 123.538 -0.990 RESID 56 (K): HA 4.247 4.247 4.444 -0.197 RESID 56 (K): C 176.726 176.726 175.772 0.954 RESID 56 (K): CA 56.714 56.714 55.801 0.913 RESID 56 (K): CB 32.279 32.279 33.775 -1.496 RESID 56 (K): H 8.344 8.344 8.179 0.165 RESID 57 (D): N 119.260 119.260 120.357 -1.097 RESID 57 (D): HA 4.684 4.684 4.517 0.167 RESID 57 (D): C 176.323 176.323 176.571 -0.248 RESID 57 (D): CA 53.331 53.331 54.315 -0.984 RESID 57 (D): CB 41.168 41.168 40.855 0.313 RESID 57 (D): H 8.201 8.201 8.462 -0.261 N HA C CA CB H RESID 15 (K): -2.220 -0.087 -1.012 -0.566 1.322 0.086 RESID 16 (A): -4.347 -0.033 -1.029 -0.972 0.620 -0.312 RESID 17 (C): 3.071 0.331 2.298 0.309 1.543 1.438 RESID 18 (I): 3.318 -0.130 -0.025 -0.512 0.280 -1.207 RESID 19 (R): 0.836 -0.022 0.669 -0.614 0.794 1.262 RESID 20 (C): 3.780 0.028 4.631 1.416 2.813 0.481 RESID 21 (N): 0.430 -0.087 0.027 0.883 1.028 0.501 RESID 22 (S): 5.071 -0.190 ----- 2.271 -2.873 0.618 RESID 23 (P): ----- -0.089 ----- 1.346 0.991 ----- RESID 24 (A): -2.059 0.079 -0.588 -0.099 -1.686 0.245 RESID 25 (K): -3.940 0.102 -0.183 -0.056 1.081 -0.161 RESID 26 (Y): -0.021 0.597 -1.892 -3.083 1.039 0.582 RESID 27 (D): 2.195 -0.135 0.083 -0.826 -0.616 0.041 RESID 28 (C): -0.577 -0.342 -0.570 -0.960 0.121 -0.138 RESID 29 (Y): 3.121 0.147 1.206 -1.345 -1.410 0.306 RESID 30 (L): 1.963 -0.554 1.271 -0.191 -0.429 0.127 RESID 31 (Q): 0.015 -0.602 -0.945 -0.117 -0.854 -0.193 RESID 32 (R): 5.147 -0.231 -0.423 -0.488 1.951 -0.571 RESID 33 (A): 7.964 0.057 -0.593 -1.177 -1.962 0.280 RESID 34 (T): -2.653 0.070 -1.257 0.243 0.865 0.294 RESID 35 (C): 5.777 -0.236 0.211 -0.473 2.390 0.662 RESID 36 (K): -1.459 0.070 -0.763 -0.315 -0.193 0.170 RESID 37 (R): 5.077 -0.003 -0.023 -0.157 0.211 1.737 RESID 38 (E): 6.109 -0.177 -0.061 -0.721 -0.591 0.267 RESID 39 (G): 6.510 ----- -1.354 -1.422 ----- 0.363 RESID 40 (C): 4.886 -0.093 0.269 -0.650 0.063 -0.120 RESID 41 (G): -1.013 ----- 0.997 -0.087 ----- -0.072 RESID 42 (F): 6.776 -0.314 -1.113 4.126 -2.397 0.424 RESID 43 (D): 8.088 0.535 0.462 -1.064 0.030 -0.654 RESID 44 (Y): 4.727 -0.035 0.224 -1.948 1.038 1.664 RESID 45 (C): -0.150 0.207 2.482 -3.037 2.183 -0.617 RESID 46 (T): -1.306 -0.111 -0.732 -0.503 -2.149 -0.283 RESID 47 (K): 4.132 0.180 -0.232 -0.830 0.304 1.222 RESID 48 (C): 0.851 0.155 0.286 0.796 4.205 0.075 RESID 49 (L): -2.636 -0.022 0.726 0.279 -2.248 0.114 RESID 50 (C): -0.499 0.236 -1.063 1.067 -0.836 0.283 RESID 51 (N): -1.865 -0.210 0.147 -0.544 -0.405 -0.123 RESID 52 (Y): -0.296 -0.949 -2.610 3.691 -3.579 0.525 RESID 53 (H): -0.479 0.071 -1.816 -5.051 1.978 -1.948 RESID 54 (T): -3.116 -0.642 0.173 -2.583 -1.131 -0.804 RESID 55 (T): 0.592 0.236 0.562 -1.038 -0.251 -0.586 RESID 56 (K): -0.990 -0.197 0.954 0.913 -1.496 0.165 RESID 57 (D): -1.097 0.167 -0.248 -0.984 0.313 -0.261 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 43 Average Difference: -1.408 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 46 Average Difference: 0.047 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 42 Average Difference: 0.019 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 44 Average Difference: 0.338 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 42 Average Difference: -0.088 +/- 1.630 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 43 Average Difference: -0.144 +/- 0.702 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 122.831 1.083 RESID 14 (L): HA 4.914 4.914 4.736 0.178 RESID 14 (L): C 176.963 176.963 176.738 0.225 RESID 14 (L): CA 54.055 54.055 54.015 0.040 RESID 14 (L): CB 44.013 44.013 42.783 1.230 RESID 14 (L): H 8.089 8.089 7.769 0.320 RESID 15 (K): N 121.013 121.013 121.787 -0.774 RESID 15 (K): HA 4.323 4.323 4.394 -0.071 RESID 15 (K): C 174.711 174.711 175.682 -0.971 RESID 15 (K): CA 53.956 53.956 54.725 -0.769 RESID 15 (K): CB 35.171 35.171 33.999 1.172 RESID 15 (K): H 8.548 8.548 8.888 -0.340 RESID 16 (A): N 124.835 124.835 129.437 -4.602 RESID 16 (A): HA 4.424 4.424 4.489 -0.065 RESID 16 (A): C 176.513 176.513 177.403 -0.890 RESID 16 (A): CA 50.701 50.701 51.451 -0.750 RESID 16 (A): CB 19.404 19.404 18.695 0.709 RESID 16 (A): H 8.119 8.119 8.432 -0.313 RESID 17 (C): N 125.963 125.963 123.134 2.829 RESID 17 (C): HA 4.530 4.530 4.240 0.290 RESID 17 (C): C 179.428 179.428 177.199 2.229 RESID 17 (C): CA 59.687 59.687 58.950 0.737 RESID 17 (C): CB 31.087 31.087 29.436 1.651 RESID 17 (C): H 9.517 9.517 8.045 1.472 RESID 18 (I): N 124.917 124.917 121.382 3.535 RESID 18 (I): HA 4.039 4.039 4.190 -0.151 RESID 18 (I): C 175.825 175.825 175.982 -0.157 RESID 18 (I): CA 62.353 62.353 62.727 -0.374 RESID 18 (I): CB 37.671 37.671 37.498 0.173 RESID 18 (I): H 7.244 7.244 8.471 -1.227 RESID 19 (R): N 124.247 124.247 123.195 1.052 RESID 19 (R): HA 4.235 4.235 4.229 0.006 RESID 19 (R): C 177.413 177.413 176.659 0.754 RESID 19 (R): CA 57.820 57.820 58.486 -0.666 RESID 19 (R): CB 31.496 31.496 30.624 0.872 RESID 19 (R): H 9.392 9.392 8.184 1.208 RESID 20 (C): N 118.959 118.959 113.990 4.969 RESID 20 (C): HA 4.933 4.933 4.814 0.119 RESID 20 (C): C 178.409 178.409 173.555 4.854 RESID 20 (C): CA 58.663 58.663 56.924 1.739 RESID 20 (C): CB 32.067 32.067 29.211 2.856 RESID 20 (C): H 8.541 8.541 7.967 0.574 RESID 21 (N): N 120.450 120.450 120.150 0.300 RESID 21 (N): HA 4.422 4.422 4.467 -0.045 RESID 21 (N): C 174.237 174.237 174.475 -0.238 RESID 21 (N): CA 55.172 55.172 54.381 0.791 RESID 21 (N): CB 38.545 38.545 37.279 1.266 RESID 21 (N): H 8.533 8.533 8.054 0.479 RESID 22 (S): N 119.717 119.717 115.756 3.961 RESID 22 (S): HA 4.643 4.643 4.726 -0.083 RESID 22 (S): CA 58.269 58.269 56.623 1.645 RESID 22 (S): CB 61.998 61.998 65.005 -3.007 RESID 22 (S): H 8.742 8.742 8.153 0.589 RESID 23 (P): HA 4.375 4.375 4.483 -0.108 RESID 23 (P): CA 64.211 64.211 62.892 1.319 RESID 23 (P): CB 31.883 31.883 30.329 1.554 RESID 24 (A): N 126.670 126.670 128.375 -1.705 RESID 24 (A): HA 4.756 4.756 4.656 0.100 RESID 24 (A): C 176.157 176.157 176.419 -0.262 RESID 24 (A): CA 49.817 49.817 50.330 -0.513 RESID 24 (A): CB 19.920 19.920 21.299 -1.379 RESID 24 (A): H 8.732 8.732 8.760 -0.028 RESID 25 (K): N 122.456 122.456 127.039 -4.583 RESID 25 (K): HA 4.260 4.260 4.102 0.158 RESID 25 (K): C 175.612 175.612 175.180 0.432 RESID 25 (K): CA 56.269 56.269 55.766 0.503 RESID 25 (K): CB 32.912 32.912 32.223 0.689 RESID 25 (K): H 8.045 8.045 8.425 -0.380 RESID 26 (Y): N 128.452 128.452 129.969 -1.517 RESID 26 (Y): HA 5.275 5.275 4.842 0.433 RESID 26 (Y): C 173.550 173.550 175.315 -1.765 RESID 26 (Y): CA 54.572 54.572 56.546 -1.974 RESID 26 (Y): CB 40.463 40.463 39.425 1.038 RESID 26 (Y): H 8.734 8.734 8.206 0.528 RESID 27 (D): N 129.563 129.563 126.955 2.608 RESID 27 (D): HA 4.525 4.525 4.717 -0.192 RESID 27 (D): C 175.920 175.920 176.115 -0.195 RESID 27 (D): CA 51.470 51.470 52.526 -1.056 RESID 27 (D): CB 42.426 42.426 42.120 0.306 RESID 27 (D): H 8.714 8.714 8.937 -0.223 RESID 28 (C): N 122.534 122.534 123.453 -0.919 RESID 28 (C): HA 3.753 3.753 4.104 -0.351 RESID 28 (C): C 175.043 175.043 175.440 -0.397 RESID 28 (C): CA 58.504 58.504 59.821 -1.317 RESID 28 (C): CB 26.501 26.501 27.611 -1.110 RESID 28 (C): H 8.226 8.226 8.208 0.018 RESID 29 (Y): N 123.853 123.853 121.036 2.817 RESID 29 (Y): HA 4.319 4.319 4.220 0.099 RESID 29 (Y): C 177.722 177.722 176.205 1.517 RESID 29 (Y): CA 59.695 59.695 60.675 -0.980 RESID 29 (Y): CB 37.305 37.305 38.682 -1.377 RESID 29 (Y): H 8.206 8.206 7.803 0.403 RESID 30 (L): N 117.184 117.184 115.054 2.130 RESID 30 (L): HA 4.068 4.068 4.661 -0.593 RESID 30 (L): C 177.058 177.058 175.429 1.629 RESID 30 (L): CA 53.970 53.970 54.160 -0.190 RESID 30 (L): CB 42.216 42.216 42.770 -0.555 RESID 30 (L): H 7.681 7.681 7.553 0.128 RESID 31 (Q): N 115.267 115.267 115.495 -0.228 RESID 31 (Q): HA 3.551 3.551 4.133 -0.582 RESID 31 (Q): C 173.739 173.739 175.065 -1.326 RESID 31 (Q): CA 57.133 57.133 57.330 -0.197 RESID 31 (Q): CB 25.119 25.119 26.102 -0.984 RESID 31 (Q): H 7.740 7.740 7.924 -0.184 RESID 32 (R): N 120.485 120.485 115.152 5.333 RESID 32 (R): HA 5.053 5.053 5.148 -0.095 RESID 32 (R): C 173.384 173.384 173.975 -0.591 RESID 32 (R): CA 52.928 52.928 53.891 -0.963 RESID 32 (R): CB 36.499 36.499 33.805 2.694 RESID 32 (R): H 7.213 7.213 7.805 -0.592 RESID 33 (A): N 130.237 130.237 122.315 7.922 RESID 33 (A): HA 5.295 5.295 5.306 -0.011 RESID 33 (A): C 174.522 174.522 175.099 -0.577 RESID 33 (A): CA 49.099 49.099 50.279 -1.180 RESID 33 (A): CB 20.309 20.309 22.246 -1.937 RESID 33 (A): H 8.763 8.763 8.737 0.026 RESID 34 (T): N 114.351 114.351 116.979 -2.628 RESID 34 (T): HA 4.904 4.904 4.893 0.011 RESID 34 (T): C 173.597 173.597 174.638 -1.041 RESID 34 (T): CA 60.450 60.450 60.140 0.310 RESID 34 (T): CB 70.553 70.553 70.083 0.470 RESID 34 (T): H 8.269 8.269 8.006 0.263 RESID 35 (C): N 133.180 133.180 126.859 6.321 RESID 35 (C): HA 3.909 3.909 4.189 -0.280 RESID 35 (C): C 175.825 175.825 175.585 0.240 RESID 35 (C): CA 61.216 61.216 61.370 -0.154 RESID 35 (C): CB 31.563 31.563 29.206 2.357 RESID 35 (C): H 9.133 9.133 8.427 0.706 RESID 36 (K): N 125.753 125.753 127.477 -1.724 RESID 36 (K): HA 4.324 4.324 4.195 0.129 RESID 36 (K): C 176.323 176.323 176.709 -0.386 RESID 36 (K): CA 55.921 55.921 56.279 -0.358 RESID 36 (K): CB 32.422 32.422 32.572 -0.150 RESID 36 (K): H 8.343 8.343 8.290 0.053 RESID 37 (R): N 127.726 127.726 122.439 5.287 RESID 37 (R): HA 4.133 4.133 4.212 -0.079 RESID 37 (R): C 177.650 177.650 177.988 -0.338 RESID 37 (R): CA 56.595 56.595 56.526 0.069 RESID 37 (R): CB 30.759 30.759 30.658 0.101 RESID 37 (R): H 9.381 9.381 7.617 1.764 RESID 38 (E): N 131.710 131.710 125.784 5.926 RESID 38 (E): HA 3.933 3.933 4.081 -0.148 RESID 38 (E): C 177.342 177.342 177.564 -0.222 RESID 38 (E): CA 58.288 58.288 59.307 -1.019 RESID 38 (E): CB 28.628 28.628 29.228 -0.600 RESID 38 (E): H 9.079 9.079 8.791 0.288 RESID 39 (G): N 112.546 112.546 105.852 6.694 RESID 39 (G): C 173.431 173.431 174.730 -1.299 RESID 39 (G): CA 44.725 44.725 46.142 -1.417 RESID 39 (G): H 8.693 8.693 8.330 0.363 RESID 40 (C): N 123.383 123.383 118.231 5.152 RESID 40 (C): HA 4.492 4.492 4.622 -0.130 RESID 40 (C): C 175.659 175.659 175.289 0.370 RESID 40 (C): CA 59.558 59.558 59.798 -0.240 RESID 40 (C): CB 30.181 30.181 30.190 -0.009 RESID 40 (C): H 7.838 7.838 7.995 -0.157 RESID 41 (G): N 108.697 108.697 109.889 -1.192 RESID 41 (G): C 174.261 174.261 173.260 1.001 RESID 41 (G): CA 46.283 46.283 46.411 -0.128 RESID 41 (G): H 8.109 8.109 8.175 -0.066 RESID 42 (F): N 124.198 124.198 116.480 7.718 RESID 42 (F): HA 4.579 4.579 4.944 -0.365 RESID 42 (F): C 172.886 172.886 173.870 -0.984 RESID 42 (F): CA 58.164 58.164 53.990 4.174 RESID 42 (F): CB 38.872 38.872 41.150 -2.278 RESID 42 (F): H 8.140 8.140 7.723 0.417 RESID 43 (D): N 129.158 129.158 120.658 8.500 RESID 43 (D): HA 5.377 5.377 4.874 0.503 RESID 43 (D): C 175.493 175.493 175.210 0.283 RESID 43 (D): CA 51.991 51.991 53.186 -1.195 RESID 43 (D): CB 42.089 42.089 42.362 -0.273 RESID 43 (D): H 7.830 7.830 8.507 -0.677 RESID 44 (Y): N 121.015 121.015 116.910 4.105 RESID 44 (Y): HA 5.072 5.072 5.125 -0.053 RESID 44 (Y): C 173.882 173.882 173.483 0.399 RESID 44 (Y): CA 54.551 54.551 56.438 -1.887 RESID 44 (Y): CB 41.061 41.061 39.908 1.153 RESID 44 (Y): H 9.264 9.264 7.803 1.461 RESID 45 (C): N 121.008 121.008 121.310 -0.302 RESID 45 (C): HA 5.157 5.157 4.973 0.184 RESID 45 (C): C 178.385 178.385 175.988 2.397 RESID 45 (C): CA 56.934 56.934 59.275 -2.341 RESID 45 (C): CB 31.953 31.953 30.192 1.761 RESID 45 (C): H 8.420 8.420 9.018 -0.598 RESID 46 (T): N 120.657 120.657 122.463 -1.806 RESID 46 (T): HA 4.090 4.090 4.198 -0.108 RESID 46 (T): C 174.593 174.593 175.269 -0.676 RESID 46 (T): CA 64.084 64.084 64.661 -0.577 RESID 46 (T): CB 66.577 66.577 68.485 -1.908 RESID 46 (T): H 8.518 8.518 8.835 -0.317 RESID 47 (K): N 124.516 124.516 120.196 4.320 RESID 47 (K): HA 4.377 4.377 4.243 0.134 RESID 47 (K): C 177.319 177.319 177.784 -0.465 RESID 47 (K): CA 58.163 58.163 58.930 -0.767 RESID 47 (K): CB 32.753 32.753 32.408 0.345 RESID 47 (K): H 9.452 9.452 8.175 1.277 RESID 48 (C): N 116.543 116.543 116.388 0.155 RESID 48 (C): HA 4.817 4.817 4.609 0.208 RESID 48 (C): C 175.920 175.920 175.375 0.545 RESID 48 (C): CA 57.997 57.997 58.118 -0.121 RESID 48 (C): CB 32.109 32.109 27.996 4.113 RESID 48 (C): H 8.244 8.244 8.288 -0.044 RESID 49 (L): N 118.590 118.590 120.046 -1.456 RESID 49 (L): HA 4.247 4.247 4.264 -0.017 RESID 49 (L): C 176.916 176.916 176.334 0.582 RESID 49 (L): CA 56.333 56.333 55.932 0.401 RESID 49 (L): CB 36.861 36.861 39.101 -2.240 RESID 49 (L): H 8.181 8.181 8.130 0.051 RESID 50 (C): N 115.484 115.484 116.987 -1.503 RESID 50 (C): HA 4.938 4.938 4.735 0.203 RESID 50 (C): C 173.194 173.194 173.910 -0.716 RESID 50 (C): CA 57.589 57.589 55.932 1.657 RESID 50 (C): CB 30.662 30.662 31.462 -0.800 RESID 50 (C): H 8.001 8.001 7.844 0.157 RESID 51 (N): N 116.975 116.975 119.720 -2.745 RESID 51 (N): HA 4.427 4.427 4.696 -0.269 RESID 51 (N): C 174.640 174.640 175.220 -0.580 RESID 51 (N): CA 54.190 54.190 54.511 -0.321 RESID 51 (N): CB 38.421 38.421 38.377 0.044 RESID 51 (N): H 8.453 8.453 8.837 -0.384 RESID 52 (Y): N 123.645 123.645 126.894 -3.249 RESID 52 (Y): HA 3.628 3.628 4.303 -0.675 RESID 52 (Y): C 173.953 173.953 175.274 -1.321 RESID 52 (Y): CA 61.742 61.742 59.274 2.468 RESID 52 (Y): CB 37.030 37.030 39.293 -2.263 RESID 52 (Y): H 8.903 8.903 8.408 0.495 RESID 53 (H): N 123.135 123.135 124.836 -1.701 RESID 53 (H): HA 4.673 4.673 4.296 0.377 RESID 53 (H): C 173.360 173.360 174.696 -1.336 RESID 53 (H): CA 51.116 51.116 57.605 -6.489 RESID 53 (H): CB 29.297 29.297 28.162 1.135 RESID 53 (H): H 5.918 5.918 8.069 -2.151 RESID 54 (T): N 110.786 110.786 117.765 -6.979 RESID 54 (T): HA 3.786 3.786 4.568 -0.782 RESID 54 (T): C 175.778 175.778 176.169 -0.391 RESID 54 (T): CA 62.088 62.088 62.155 -0.067 RESID 54 (T): CB 68.634 68.634 69.807 -1.173 RESID 54 (T): H 7.632 7.632 8.201 -0.569 RESID 55 (T): N 113.157 113.157 117.810 -4.653 RESID 55 (T): HA 4.656 4.656 4.208 0.448 RESID 55 (T): C 175.209 175.209 175.280 -0.071 RESID 55 (T): CA 60.909 60.909 64.984 -4.075 RESID 55 (T): CB 68.720 68.720 69.072 -0.352 RESID 55 (T): H 7.746 7.746 8.558 -0.812 RESID 56 (K): N 122.548 122.548 118.892 3.656 RESID 56 (K): HA 4.247 4.247 4.404 -0.157 RESID 56 (K): C 176.726 176.726 175.116 1.610 RESID 56 (K): CA 56.714 56.714 56.501 0.213 RESID 56 (K): CB 32.279 32.279 33.225 -0.946 RESID 56 (K): H 8.344 8.344 8.225 0.119 RESID 57 (D): N 119.260 119.260 118.244 1.016 RESID 57 (D): HA 4.684 4.684 4.923 -0.239 RESID 57 (D): C 176.323 176.323 176.797 -0.474 RESID 57 (D): CA 53.331 53.331 53.434 -0.103 RESID 57 (D): CB 41.168 41.168 42.243 -1.075 RESID 57 (D): H 8.201 8.201 8.290 -0.089 N HA C CA CB H RESID 15 (K): -0.774 -0.071 -0.971 -0.769 1.172 -0.340 RESID 16 (A): -4.602 -0.065 -0.890 -0.750 0.709 -0.313 RESID 17 (C): 2.829 0.290 2.229 0.737 1.651 1.472 RESID 18 (I): 3.535 -0.151 -0.157 -0.374 0.173 -1.227 RESID 19 (R): 1.052 0.006 0.754 -0.666 0.872 1.208 RESID 20 (C): 4.969 0.119 4.854 1.739 2.856 0.574 RESID 21 (N): 0.300 -0.045 -0.238 0.791 1.266 0.479 RESID 22 (S): 3.961 -0.083 ----- 1.645 -3.007 0.589 RESID 23 (P): ----- -0.108 ----- 1.319 1.554 ----- RESID 24 (A): -1.705 0.100 -0.262 -0.513 -1.379 -0.028 RESID 25 (K): -4.583 0.158 0.432 0.503 0.689 -0.380 RESID 26 (Y): -1.517 0.433 -1.765 -1.974 1.038 0.528 RESID 27 (D): 2.608 -0.192 -0.195 -1.056 0.306 -0.223 RESID 28 (C): -0.919 -0.351 -0.397 -1.317 -1.110 0.018 RESID 29 (Y): 2.817 0.099 1.517 -0.980 -1.377 0.403 RESID 30 (L): 2.130 -0.593 1.629 -0.190 -0.555 0.128 RESID 31 (Q): -0.228 -0.582 -1.326 -0.197 -0.984 -0.184 RESID 32 (R): 5.333 -0.095 -0.591 -0.963 2.694 -0.592 RESID 33 (A): 7.922 -0.011 -0.577 -1.180 -1.937 0.026 RESID 34 (T): -2.628 0.011 -1.041 0.310 0.470 0.263 RESID 35 (C): 6.321 -0.280 0.240 -0.154 2.357 0.706 RESID 36 (K): -1.724 0.129 -0.386 -0.358 -0.150 0.053 RESID 37 (R): 5.287 -0.079 -0.338 0.069 0.101 1.764 RESID 38 (E): 5.926 -0.148 -0.222 -1.019 -0.600 0.288 RESID 39 (G): 6.694 ----- -1.299 -1.417 ----- 0.363 RESID 40 (C): 5.152 -0.130 0.370 -0.240 -0.009 -0.157 RESID 41 (G): -1.192 ----- 1.001 -0.128 ----- -0.066 RESID 42 (F): 7.718 -0.365 -0.984 4.174 -2.278 0.417 RESID 43 (D): 8.500 0.503 0.283 -1.195 -0.273 -0.677 RESID 44 (Y): 4.105 -0.053 0.399 -1.887 1.153 1.461 RESID 45 (C): -0.302 0.184 2.397 -2.341 1.761 -0.598 RESID 46 (T): -1.806 -0.108 -0.676 -0.577 -1.908 -0.317 RESID 47 (K): 4.320 0.134 -0.465 -0.767 0.345 1.277 RESID 48 (C): 0.155 0.208 0.545 -0.121 4.113 -0.044 RESID 49 (L): -1.456 -0.017 0.582 0.401 -2.240 0.051 RESID 50 (C): -1.503 0.203 -0.716 1.657 -0.800 0.157 RESID 51 (N): -2.745 -0.269 -0.580 -0.321 0.044 -0.384 RESID 52 (Y): -3.249 -0.675 -1.321 2.468 -2.263 0.495 RESID 53 (H): -1.701 0.377 -1.336 -6.489 1.135 -2.151 RESID 54 (T): -6.979 -0.782 -0.391 -0.067 -1.173 -0.569 RESID 55 (T): -4.653 0.448 -0.071 -4.075 -0.352 -0.812 RESID 56 (K): 3.656 -0.157 1.610 0.213 -0.946 0.119 RESID 57 (D): 1.016 -0.239 -0.474 -0.103 -1.075 -0.089 DATA CS_STAT_INFO N RMS: 4.003 ppm Count: 43 Average Difference: -1.235 +/- 3.853 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 46 Average Difference: 0.045 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.213 ppm Count: 42 Average Difference: -0.033 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.659 ppm Count: 44 Average Difference: 0.366 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 42 Average Difference: -0.078 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 43 Average Difference: -0.093 +/- 0.721 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.211 0.703 RESID 14 (L): HA 4.914 4.914 4.609 0.305 RESID 14 (L): C 176.963 176.963 176.804 0.159 RESID 14 (L): CA 54.055 54.055 54.569 -0.514 RESID 14 (L): CB 44.013 44.013 42.822 1.191 RESID 14 (L): H 8.089 8.089 8.528 -0.439 RESID 15 (K): N 121.013 121.013 119.685 1.328 RESID 15 (K): HA 4.323 4.323 4.374 -0.051 RESID 15 (K): C 174.711 174.711 175.452 -0.741 RESID 15 (K): CA 53.956 53.956 55.249 -1.293 RESID 15 (K): CB 35.171 35.171 33.320 1.851 RESID 15 (K): H 8.548 8.548 8.204 0.344 RESID 16 (A): N 124.835 124.835 121.844 2.991 RESID 16 (A): HA 4.424 4.424 4.739 -0.315 RESID 16 (A): C 176.513 176.513 177.629 -1.116 RESID 16 (A): CA 50.701 50.701 50.714 -0.013 RESID 16 (A): CB 19.404 19.404 19.349 0.054 RESID 16 (A): H 8.119 8.119 8.315 -0.196 RESID 17 (C): N 125.963 125.963 124.039 1.924 RESID 17 (C): HA 4.530 4.530 4.288 0.242 RESID 17 (C): C 179.428 179.428 177.162 2.266 RESID 17 (C): CA 59.687 59.687 59.714 -0.027 RESID 17 (C): CB 31.087 31.087 29.810 1.277 RESID 17 (C): H 9.517 9.517 8.195 1.322 RESID 18 (I): N 124.917 124.917 120.935 3.982 RESID 18 (I): HA 4.039 4.039 4.149 -0.110 RESID 18 (I): C 175.825 175.825 175.935 -0.110 RESID 18 (I): CA 62.353 62.353 62.849 -0.496 RESID 18 (I): CB 37.671 37.671 37.620 0.051 RESID 18 (I): H 7.244 7.244 8.523 -1.279 RESID 19 (R): N 124.247 124.247 121.783 2.464 RESID 19 (R): HA 4.235 4.235 4.238 -0.003 RESID 19 (R): C 177.413 177.413 176.400 1.013 RESID 19 (R): CA 57.820 57.820 58.035 -0.215 RESID 19 (R): CB 31.496 31.496 30.780 0.716 RESID 19 (R): H 9.392 9.392 8.184 1.208 RESID 20 (C): N 118.959 118.959 115.469 3.490 RESID 20 (C): HA 4.933 4.933 4.934 -0.001 RESID 20 (C): C 178.409 178.409 173.758 4.651 RESID 20 (C): CA 58.663 58.663 56.920 1.743 RESID 20 (C): CB 32.067 32.067 29.459 2.608 RESID 20 (C): H 8.541 8.541 7.761 0.780 RESID 21 (N): N 120.450 120.450 118.736 1.714 RESID 21 (N): HA 4.422 4.422 4.412 0.010 RESID 21 (N): C 174.237 174.237 174.492 -0.255 RESID 21 (N): CA 55.172 55.172 54.028 1.144 RESID 21 (N): CB 38.545 38.545 36.934 1.611 RESID 21 (N): H 8.533 8.533 8.125 0.408 RESID 22 (S): N 119.717 119.717 114.469 5.248 RESID 22 (S): HA 4.643 4.643 4.627 0.016 RESID 22 (S): CA 58.269 58.269 56.682 1.587 RESID 22 (S): CB 61.998 61.998 64.821 -2.823 RESID 22 (S): H 8.742 8.742 8.204 0.538 RESID 23 (P): HA 4.375 4.375 4.866 -0.491 RESID 23 (P): CA 64.211 64.211 62.824 1.387 RESID 23 (P): CB 31.883 31.883 30.560 1.323 RESID 24 (A): N 126.670 126.670 128.575 -1.905 RESID 24 (A): HA 4.756 4.756 4.606 0.150 RESID 24 (A): C 176.157 176.157 176.572 -0.415 RESID 24 (A): CA 49.817 49.817 50.165 -0.348 RESID 24 (A): CB 19.920 19.920 21.221 -1.301 RESID 24 (A): H 8.732 8.732 8.254 0.478 RESID 25 (K): N 122.456 122.456 127.302 -4.846 RESID 25 (K): HA 4.260 4.260 4.016 0.244 RESID 25 (K): C 175.612 175.612 175.121 0.491 RESID 25 (K): CA 56.269 56.269 56.231 0.038 RESID 25 (K): CB 32.912 32.912 32.401 0.511 RESID 25 (K): H 8.045 8.045 8.305 -0.260 RESID 26 (Y): N 128.452 128.452 129.591 -1.139 RESID 26 (Y): HA 5.275 5.275 4.762 0.513 RESID 26 (Y): C 173.550 173.550 175.255 -1.705 RESID 26 (Y): CA 54.572 54.572 56.164 -1.592 RESID 26 (Y): CB 40.463 40.463 39.351 1.112 RESID 26 (Y): H 8.734 8.734 8.143 0.591 RESID 27 (D): N 129.563 129.563 129.270 0.293 RESID 27 (D): HA 4.525 4.525 4.769 -0.244 RESID 27 (D): C 175.920 175.920 176.050 -0.130 RESID 27 (D): CA 51.470 51.470 52.531 -1.061 RESID 27 (D): CB 42.426 42.426 41.953 0.473 RESID 27 (D): H 8.714 8.714 8.929 -0.215 RESID 28 (C): N 122.534 122.534 123.490 -0.956 RESID 28 (C): HA 3.753 3.753 4.058 -0.305 RESID 28 (C): C 175.043 175.043 174.910 0.133 RESID 28 (C): CA 58.504 58.504 60.010 -1.506 RESID 28 (C): CB 26.501 26.501 27.629 -1.128 RESID 28 (C): H 8.226 8.226 8.157 0.069 RESID 29 (Y): N 123.853 123.853 119.648 4.205 RESID 29 (Y): HA 4.319 4.319 4.207 0.112 RESID 29 (Y): C 177.722 177.722 176.290 1.432 RESID 29 (Y): CA 59.695 59.695 60.406 -0.711 RESID 29 (Y): CB 37.305 37.305 38.600 -1.295 RESID 29 (Y): H 8.206 8.206 7.708 0.498 RESID 30 (L): N 117.184 117.184 115.133 2.051 RESID 30 (L): HA 4.068 4.068 4.640 -0.572 RESID 30 (L): C 177.058 177.058 175.449 1.609 RESID 30 (L): CA 53.970 53.970 54.159 -0.189 RESID 30 (L): CB 42.216 42.216 42.610 -0.394 RESID 30 (L): H 7.681 7.681 7.563 0.118 RESID 31 (Q): N 115.267 115.267 115.932 -0.665 RESID 31 (Q): HA 3.551 3.551 4.185 -0.634 RESID 31 (Q): C 173.739 173.739 174.906 -1.167 RESID 31 (Q): CA 57.133 57.133 57.309 -0.176 RESID 31 (Q): CB 25.119 25.119 26.084 -0.965 RESID 31 (Q): H 7.740 7.740 7.880 -0.140 RESID 32 (R): N 120.485 120.485 114.854 5.631 RESID 32 (R): HA 5.053 5.053 5.219 -0.166 RESID 32 (R): C 173.384 173.384 173.622 -0.238 RESID 32 (R): CA 52.928 52.928 54.060 -1.132 RESID 32 (R): CB 36.499 36.499 34.496 2.003 RESID 32 (R): H 7.213 7.213 7.900 -0.687 RESID 33 (A): N 130.237 130.237 124.634 5.603 RESID 33 (A): HA 5.295 5.295 5.326 -0.031 RESID 33 (A): C 174.522 174.522 175.344 -0.822 RESID 33 (A): CA 49.099 49.099 49.397 -0.298 RESID 33 (A): CB 20.309 20.309 22.288 -1.979 RESID 33 (A): H 8.763 8.763 8.610 0.153 RESID 34 (T): N 114.351 114.351 116.376 -2.025 RESID 34 (T): HA 4.904 4.904 4.920 -0.016 RESID 34 (T): C 173.597 173.597 174.304 -0.707 RESID 34 (T): CA 60.450 60.450 59.698 0.752 RESID 34 (T): CB 70.553 70.553 69.802 0.751 RESID 34 (T): H 8.269 8.269 8.035 0.234 RESID 35 (C): N 133.180 133.180 126.846 6.334 RESID 35 (C): HA 3.909 3.909 4.119 -0.210 RESID 35 (C): C 175.825 175.825 175.013 0.812 RESID 35 (C): CA 61.216 61.216 60.350 0.866 RESID 35 (C): CB 31.563 31.563 28.731 2.832 RESID 35 (C): H 9.133 9.133 8.414 0.719 RESID 36 (K): N 125.753 125.753 128.244 -2.491 RESID 36 (K): HA 4.324 4.324 4.359 -0.035 RESID 36 (K): C 176.323 176.323 175.397 0.926 RESID 36 (K): CA 55.921 55.921 54.956 0.965 RESID 36 (K): CB 32.422 32.422 31.593 0.829 RESID 36 (K): H 8.343 8.343 8.094 0.249 RESID 37 (R): N 127.726 127.726 120.311 7.415 RESID 37 (R): HA 4.133 4.133 4.543 -0.410 RESID 37 (R): C 177.650 177.650 177.148 0.502 RESID 37 (R): CA 56.595 56.595 55.211 1.384 RESID 37 (R): CB 30.759 30.759 31.858 -1.099 RESID 37 (R): H 9.381 9.381 7.377 2.004 RESID 38 (E): N 131.710 131.710 127.415 4.295 RESID 38 (E): HA 3.933 3.933 4.094 -0.161 RESID 38 (E): C 177.342 177.342 176.978 0.364 RESID 38 (E): CA 58.288 58.288 58.668 -0.380 RESID 38 (E): CB 28.628 28.628 29.593 -0.965 RESID 38 (E): H 9.079 9.079 9.123 -0.044 RESID 39 (G): N 112.546 112.546 105.781 6.765 RESID 39 (G): C 173.431 173.431 174.386 -0.955 RESID 39 (G): CA 44.725 44.725 45.865 -1.140 RESID 39 (G): H 8.693 8.693 8.389 0.304 RESID 40 (C): N 123.383 123.383 118.141 5.242 RESID 40 (C): HA 4.492 4.492 4.773 -0.281 RESID 40 (C): C 175.659 175.659 175.169 0.490 RESID 40 (C): CA 59.558 59.558 59.406 0.152 RESID 40 (C): CB 30.181 30.181 30.944 -0.763 RESID 40 (C): H 7.838 7.838 7.784 0.054 RESID 41 (G): N 108.697 108.697 109.598 -0.901 RESID 41 (G): C 174.261 174.261 173.527 0.734 RESID 41 (G): CA 46.283 46.283 46.228 0.055 RESID 41 (G): H 8.109 8.109 8.163 -0.054 RESID 42 (F): N 124.198 124.198 116.295 7.903 RESID 42 (F): HA 4.579 4.579 4.932 -0.353 RESID 42 (F): C 172.886 172.886 173.685 -0.799 RESID 42 (F): CA 58.164 58.164 54.539 3.625 RESID 42 (F): CB 38.872 38.872 41.249 -2.377 RESID 42 (F): H 8.140 8.140 7.728 0.412 RESID 43 (D): N 129.158 129.158 122.299 6.859 RESID 43 (D): HA 5.377 5.377 4.936 0.441 RESID 43 (D): C 175.493 175.493 175.468 0.025 RESID 43 (D): CA 51.991 51.991 53.858 -1.867 RESID 43 (D): CB 42.089 42.089 42.148 -0.059 RESID 43 (D): H 7.830 7.830 8.580 -0.750 RESID 44 (Y): N 121.015 121.015 118.072 2.943 RESID 44 (Y): HA 5.072 5.072 5.066 0.006 RESID 44 (Y): C 173.882 173.882 173.664 0.218 RESID 44 (Y): CA 54.551 54.551 56.441 -1.890 RESID 44 (Y): CB 41.061 41.061 39.964 1.097 RESID 44 (Y): H 9.264 9.264 8.265 0.999 RESID 45 (C): N 121.008 121.008 120.584 0.424 RESID 45 (C): HA 5.157 5.157 5.013 0.144 RESID 45 (C): C 178.385 178.385 175.774 2.611 RESID 45 (C): CA 56.934 56.934 59.708 -2.774 RESID 45 (C): CB 31.953 31.953 29.357 2.596 RESID 45 (C): H 8.420 8.420 8.968 -0.548 RESID 46 (T): N 120.657 120.657 121.588 -0.931 RESID 46 (T): HA 4.090 4.090 4.224 -0.134 RESID 46 (T): C 174.593 174.593 175.274 -0.681 RESID 46 (T): CA 64.084 64.084 64.251 -0.167 RESID 46 (T): CB 66.577 66.577 68.640 -2.063 RESID 46 (T): H 8.518 8.518 8.598 -0.080 RESID 47 (K): N 124.516 124.516 120.323 4.193 RESID 47 (K): HA 4.377 4.377 4.143 0.234 RESID 47 (K): C 177.319 177.319 177.551 -0.232 RESID 47 (K): CA 58.163 58.163 58.960 -0.797 RESID 47 (K): CB 32.753 32.753 32.440 0.313 RESID 47 (K): H 9.452 9.452 8.287 1.165 RESID 48 (C): N 116.543 116.543 114.664 1.879 RESID 48 (C): HA 4.817 4.817 4.785 0.032 RESID 48 (C): C 175.920 175.920 175.397 0.523 RESID 48 (C): CA 57.997 57.997 57.769 0.228 RESID 48 (C): CB 32.109 32.109 28.997 3.112 RESID 48 (C): H 8.244 8.244 8.026 0.218 RESID 49 (L): N 118.590 118.590 121.501 -2.911 RESID 49 (L): HA 4.247 4.247 4.333 -0.086 RESID 49 (L): C 176.916 176.916 176.239 0.677 RESID 49 (L): CA 56.333 56.333 56.053 0.280 RESID 49 (L): CB 36.861 36.861 38.926 -2.065 RESID 49 (L): H 8.181 8.181 8.057 0.124 RESID 50 (C): N 115.484 115.484 116.160 -0.676 RESID 50 (C): HA 4.938 4.938 4.676 0.262 RESID 50 (C): C 173.194 173.194 174.270 -1.076 RESID 50 (C): CA 57.589 57.589 56.429 1.160 RESID 50 (C): CB 30.662 30.662 31.662 -1.000 RESID 50 (C): H 8.001 8.001 7.722 0.279 RESID 51 (N): N 116.975 116.975 119.249 -2.274 RESID 51 (N): HA 4.427 4.427 4.709 -0.282 RESID 51 (N): C 174.640 174.640 175.253 -0.613 RESID 51 (N): CA 54.190 54.190 54.479 -0.289 RESID 51 (N): CB 38.421 38.421 38.744 -0.323 RESID 51 (N): H 8.453 8.453 8.758 -0.305 RESID 52 (Y): N 123.645 123.645 124.636 -0.991 RESID 52 (Y): HA 3.628 3.628 4.285 -0.657 RESID 52 (Y): C 173.953 173.953 176.746 -2.793 RESID 52 (Y): CA 61.742 61.742 59.796 1.946 RESID 52 (Y): CB 37.030 37.030 39.773 -2.743 RESID 52 (Y): H 8.903 8.903 8.324 0.579 RESID 53 (H): N 123.135 123.135 118.723 4.412 RESID 53 (H): HA 4.673 4.673 4.718 -0.045 RESID 53 (H): C 173.360 173.360 175.199 -1.839 RESID 53 (H): CA 51.116 51.116 56.891 -5.775 RESID 53 (H): CB 29.297 29.297 29.679 -0.382 RESID 53 (H): H 5.918 5.918 8.104 -2.186 RESID 54 (T): N 110.786 110.786 112.554 -1.768 RESID 54 (T): HA 3.786 3.786 4.496 -0.710 RESID 54 (T): C 175.778 175.778 176.016 -0.238 RESID 54 (T): CA 62.088 62.088 63.776 -1.688 RESID 54 (T): CB 68.634 68.634 69.430 -0.796 RESID 54 (T): H 7.632 7.632 7.940 -0.308 RESID 55 (T): N 113.157 113.157 114.168 -1.011 RESID 55 (T): HA 4.656 4.656 4.341 0.315 RESID 55 (T): C 175.209 175.209 174.818 0.391 RESID 55 (T): CA 60.909 60.909 63.813 -2.904 RESID 55 (T): CB 68.720 68.720 69.371 -0.650 RESID 55 (T): H 7.746 7.746 8.202 -0.456 RESID 56 (K): N 122.548 122.548 117.571 4.977 RESID 56 (K): HA 4.247 4.247 4.435 -0.188 RESID 56 (K): C 176.726 176.726 174.046 2.680 RESID 56 (K): CA 56.714 56.714 55.825 0.889 RESID 56 (K): CB 32.279 32.279 33.896 -1.617 RESID 56 (K): H 8.344 8.344 7.555 0.789 RESID 57 (D): N 119.260 119.260 122.011 -2.751 RESID 57 (D): HA 4.684 4.684 4.557 0.127 RESID 57 (D): C 176.323 176.323 176.485 -0.162 RESID 57 (D): CA 53.331 53.331 54.945 -1.614 RESID 57 (D): CB 41.168 41.168 40.071 1.097 RESID 57 (D): H 8.201 8.201 8.362 -0.161 N HA C CA CB H RESID 15 (K): 1.328 -0.051 -0.741 -1.293 1.851 0.344 RESID 16 (A): 2.991 -0.315 -1.116 -0.013 0.054 -0.196 RESID 17 (C): 1.924 0.242 2.266 -0.027 1.277 1.322 RESID 18 (I): 3.982 -0.110 -0.110 -0.496 0.051 -1.279 RESID 19 (R): 2.464 -0.003 1.013 -0.215 0.716 1.208 RESID 20 (C): 3.490 -0.001 4.651 1.743 2.608 0.780 RESID 21 (N): 1.714 0.010 -0.255 1.144 1.611 0.408 RESID 22 (S): 5.248 0.016 ----- 1.587 -2.823 0.538 RESID 23 (P): ----- -0.491 ----- 1.387 1.323 ----- RESID 24 (A): -1.905 0.150 -0.415 -0.348 -1.301 0.478 RESID 25 (K): -4.846 0.244 0.491 0.038 0.511 -0.260 RESID 26 (Y): -1.139 0.513 -1.705 -1.592 1.112 0.591 RESID 27 (D): 0.293 -0.244 -0.130 -1.061 0.473 -0.215 RESID 28 (C): -0.956 -0.305 0.133 -1.506 -1.128 0.069 RESID 29 (Y): 4.205 0.112 1.432 -0.711 -1.295 0.498 RESID 30 (L): 2.051 -0.572 1.609 -0.189 -0.394 0.118 RESID 31 (Q): -0.665 -0.634 -1.167 -0.176 -0.965 -0.140 RESID 32 (R): 5.631 -0.166 -0.238 -1.132 2.003 -0.687 RESID 33 (A): 5.603 -0.031 -0.822 -0.298 -1.979 0.153 RESID 34 (T): -2.025 -0.016 -0.707 0.752 0.751 0.234 RESID 35 (C): 6.334 -0.210 0.812 0.866 2.832 0.719 RESID 36 (K): -2.491 -0.035 0.926 0.965 0.829 0.249 RESID 37 (R): 7.415 -0.410 0.502 1.384 -1.099 2.004 RESID 38 (E): 4.295 -0.161 0.364 -0.380 -0.965 -0.044 RESID 39 (G): 6.765 ----- -0.955 -1.140 ----- 0.304 RESID 40 (C): 5.242 -0.281 0.490 0.152 -0.763 0.054 RESID 41 (G): -0.901 ----- 0.734 0.055 ----- -0.054 RESID 42 (F): 7.903 -0.353 -0.799 3.625 -2.377 0.412 RESID 43 (D): 6.859 0.441 0.025 -1.867 -0.059 -0.750 RESID 44 (Y): 2.943 0.006 0.218 -1.890 1.097 0.999 RESID 45 (C): 0.424 0.144 2.611 -2.774 2.596 -0.548 RESID 46 (T): -0.931 -0.134 -0.681 -0.167 -2.063 -0.080 RESID 47 (K): 4.193 0.234 -0.232 -0.797 0.313 1.165 RESID 48 (C): 1.879 0.032 0.523 0.228 3.112 0.218 RESID 49 (L): -2.911 -0.086 0.677 0.280 -2.065 0.124 RESID 50 (C): -0.676 0.262 -1.076 1.160 -1.000 0.279 RESID 51 (N): -2.274 -0.282 -0.613 -0.289 -0.323 -0.305 RESID 52 (Y): -0.991 -0.657 -2.793 1.946 -2.743 0.579 RESID 53 (H): 4.412 -0.045 -1.839 -5.775 -0.382 -2.186 RESID 54 (T): -1.768 -0.710 -0.238 -1.688 -0.796 -0.308 RESID 55 (T): -1.011 0.315 0.391 -2.904 -0.650 -0.456 RESID 56 (K): 4.977 -0.188 2.680 0.889 -1.617 0.789 RESID 57 (D): -2.751 0.127 -0.162 -1.614 1.097 -0.161 DATA CS_STAT_INFO N RMS: 3.747 ppm Count: 43 Average Difference: -1.791 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 46 Average Difference: 0.076 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 42 Average Difference: -0.141 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 44 Average Difference: 0.288 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 42 Average Difference: -0.015 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 43 Average Difference: -0.152 +/- 0.710 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.256 0.658 RESID 14 (L): HA 4.914 4.914 4.710 0.204 RESID 14 (L): C 176.963 176.963 177.214 -0.251 RESID 14 (L): CA 54.055 54.055 54.525 -0.470 RESID 14 (L): CB 44.013 44.013 42.330 1.683 RESID 14 (L): H 8.089 8.089 7.820 0.269 RESID 15 (K): N 121.013 121.013 122.140 -1.127 RESID 15 (K): HA 4.323 4.323 4.442 -0.119 RESID 15 (K): C 174.711 174.711 175.722 -1.011 RESID 15 (K): CA 53.956 53.956 54.270 -0.314 RESID 15 (K): CB 35.171 35.171 32.959 2.212 RESID 15 (K): H 8.548 8.548 8.212 0.336 RESID 16 (A): N 124.835 124.835 129.252 -4.417 RESID 16 (A): HA 4.424 4.424 4.362 0.062 RESID 16 (A): C 176.513 176.513 177.733 -1.220 RESID 16 (A): CA 50.701 50.701 52.161 -1.460 RESID 16 (A): CB 19.404 19.404 18.393 1.011 RESID 16 (A): H 8.119 8.119 8.585 -0.466 RESID 17 (C): N 125.963 125.963 123.064 2.899 RESID 17 (C): HA 4.530 4.530 4.267 0.263 RESID 17 (C): C 179.428 179.428 177.123 2.305 RESID 17 (C): CA 59.687 59.687 59.051 0.636 RESID 17 (C): CB 31.087 31.087 29.448 1.639 RESID 17 (C): H 9.517 9.517 7.990 1.527 RESID 18 (I): N 124.917 124.917 120.827 4.090 RESID 18 (I): HA 4.039 4.039 4.179 -0.140 RESID 18 (I): C 175.825 175.825 176.048 -0.223 RESID 18 (I): CA 62.353 62.353 62.663 -0.310 RESID 18 (I): CB 37.671 37.671 37.830 -0.159 RESID 18 (I): H 7.244 7.244 8.506 -1.262 RESID 19 (R): N 124.247 124.247 121.176 3.071 RESID 19 (R): HA 4.235 4.235 4.333 -0.098 RESID 19 (R): C 177.413 177.413 176.698 0.715 RESID 19 (R): CA 57.820 57.820 58.122 -0.302 RESID 19 (R): CB 31.496 31.496 31.186 0.310 RESID 19 (R): H 9.392 9.392 8.360 1.032 RESID 20 (C): N 118.959 118.959 114.685 4.274 RESID 20 (C): HA 4.933 4.933 4.875 0.058 RESID 20 (C): C 178.409 178.409 173.920 4.489 RESID 20 (C): CA 58.663 58.663 57.420 1.243 RESID 20 (C): CB 32.067 32.067 30.320 1.747 RESID 20 (C): H 8.541 8.541 8.195 0.346 RESID 21 (N): N 120.450 120.450 120.171 0.279 RESID 21 (N): HA 4.422 4.422 4.473 -0.051 RESID 21 (N): C 174.237 174.237 173.941 0.296 RESID 21 (N): CA 55.172 55.172 54.527 0.645 RESID 21 (N): CB 38.545 38.545 37.359 1.186 RESID 21 (N): H 8.533 8.533 8.079 0.454 RESID 22 (S): N 119.717 119.717 112.854 6.863 RESID 22 (S): HA 4.643 4.643 4.773 -0.130 RESID 22 (S): CA 58.269 58.269 56.376 1.893 RESID 22 (S): CB 61.998 61.998 63.994 -1.996 RESID 22 (S): H 8.742 8.742 8.135 0.607 RESID 23 (P): HA 4.375 4.375 4.461 -0.086 RESID 23 (P): CA 64.211 64.211 62.854 1.357 RESID 23 (P): CB 31.883 31.883 30.593 1.290 RESID 24 (A): N 126.670 126.670 128.224 -1.554 RESID 24 (A): HA 4.756 4.756 4.703 0.053 RESID 24 (A): C 176.157 176.157 176.765 -0.608 RESID 24 (A): CA 49.817 49.817 50.050 -0.233 RESID 24 (A): CB 19.920 19.920 21.541 -1.621 RESID 24 (A): H 8.732 8.732 8.161 0.571 RESID 25 (K): N 122.456 122.456 126.193 -3.737 RESID 25 (K): HA 4.260 4.260 4.152 0.108 RESID 25 (K): C 175.612 175.612 175.335 0.277 RESID 25 (K): CA 56.269 56.269 55.260 1.009 RESID 25 (K): CB 32.912 32.912 32.008 0.904 RESID 25 (K): H 8.045 8.045 8.338 -0.293 RESID 26 (Y): N 128.452 128.452 130.143 -1.691 RESID 26 (Y): HA 5.275 5.275 4.663 0.612 RESID 26 (Y): C 173.550 173.550 175.561 -2.011 RESID 26 (Y): CA 54.572 54.572 57.465 -2.893 RESID 26 (Y): CB 40.463 40.463 39.245 1.218 RESID 26 (Y): H 8.734 8.734 8.209 0.525 RESID 27 (D): N 129.563 129.563 128.227 1.336 RESID 27 (D): HA 4.525 4.525 4.775 -0.250 RESID 27 (D): C 175.920 175.920 176.284 -0.364 RESID 27 (D): CA 51.470 51.470 52.551 -1.081 RESID 27 (D): CB 42.426 42.426 41.601 0.825 RESID 27 (D): H 8.714 8.714 8.765 -0.051 RESID 28 (C): N 122.534 122.534 121.631 0.903 RESID 28 (C): HA 3.753 3.753 3.958 -0.205 RESID 28 (C): C 175.043 175.043 175.005 0.038 RESID 28 (C): CA 58.504 58.504 59.980 -1.476 RESID 28 (C): CB 26.501 26.501 27.298 -0.797 RESID 28 (C): H 8.226 8.226 8.175 0.051 RESID 29 (Y): N 123.853 123.853 120.088 3.765 RESID 29 (Y): HA 4.319 4.319 4.207 0.112 RESID 29 (Y): C 177.722 177.722 176.199 1.523 RESID 29 (Y): CA 59.695 59.695 60.415 -0.720 RESID 29 (Y): CB 37.305 37.305 38.644 -1.339 RESID 29 (Y): H 8.206 8.206 7.668 0.538 RESID 30 (L): N 117.184 117.184 115.264 1.920 RESID 30 (L): HA 4.068 4.068 4.637 -0.569 RESID 30 (L): C 177.058 177.058 175.543 1.515 RESID 30 (L): CA 53.970 53.970 54.248 -0.278 RESID 30 (L): CB 42.216 42.216 42.780 -0.564 RESID 30 (L): H 7.681 7.681 7.558 0.123 RESID 31 (Q): N 115.267 115.267 115.583 -0.316 RESID 31 (Q): HA 3.551 3.551 4.133 -0.582 RESID 31 (Q): C 173.739 173.739 174.926 -1.187 RESID 31 (Q): CA 57.133 57.133 57.405 -0.272 RESID 31 (Q): CB 25.119 25.119 25.997 -0.878 RESID 31 (Q): H 7.740 7.740 7.855 -0.115 RESID 32 (R): N 120.485 120.485 115.166 5.319 RESID 32 (R): HA 5.053 5.053 4.985 0.068 RESID 32 (R): C 173.384 173.384 173.502 -0.118 RESID 32 (R): CA 52.928 52.928 54.016 -1.088 RESID 32 (R): CB 36.499 36.499 34.596 1.903 RESID 32 (R): H 7.213 7.213 7.856 -0.643 RESID 33 (A): N 130.237 130.237 122.267 7.970 RESID 33 (A): HA 5.295 5.295 5.254 0.041 RESID 33 (A): C 174.522 174.522 175.278 -0.756 RESID 33 (A): CA 49.099 49.099 49.851 -0.752 RESID 33 (A): CB 20.309 20.309 22.419 -2.110 RESID 33 (A): H 8.763 8.763 8.739 0.024 RESID 34 (T): N 114.351 114.351 116.924 -2.573 RESID 34 (T): HA 4.904 4.904 4.831 0.073 RESID 34 (T): C 173.597 173.597 174.522 -0.925 RESID 34 (T): CA 60.450 60.450 59.935 0.515 RESID 34 (T): CB 70.553 70.553 69.615 0.938 RESID 34 (T): H 8.269 8.269 7.929 0.340 RESID 35 (C): N 133.180 133.180 128.071 5.109 RESID 35 (C): HA 3.909 3.909 4.169 -0.260 RESID 35 (C): C 175.825 175.825 175.459 0.366 RESID 35 (C): CA 61.216 61.216 60.200 1.016 RESID 35 (C): CB 31.563 31.563 28.791 2.772 RESID 35 (C): H 9.133 9.133 8.495 0.638 RESID 36 (K): N 125.753 125.753 128.632 -2.879 RESID 36 (K): HA 4.324 4.324 4.141 0.183 RESID 36 (K): C 176.323 176.323 176.817 -0.494 RESID 36 (K): CA 55.921 55.921 56.367 -0.446 RESID 36 (K): CB 32.422 32.422 32.344 0.078 RESID 36 (K): H 8.343 8.343 8.093 0.250 RESID 37 (R): N 127.726 127.726 122.149 5.577 RESID 37 (R): HA 4.133 4.133 4.216 -0.083 RESID 37 (R): C 177.650 177.650 178.272 -0.622 RESID 37 (R): CA 56.595 56.595 56.487 0.108 RESID 37 (R): CB 30.759 30.759 30.574 0.185 RESID 37 (R): H 9.381 9.381 7.648 1.733 RESID 38 (E): N 131.710 131.710 126.391 5.319 RESID 38 (E): HA 3.933 3.933 4.081 -0.148 RESID 38 (E): C 177.342 177.342 177.059 0.283 RESID 38 (E): CA 58.288 58.288 58.835 -0.547 RESID 38 (E): CB 28.628 28.628 28.933 -0.305 RESID 38 (E): H 9.079 9.079 8.731 0.348 RESID 39 (G): N 112.546 112.546 108.054 4.492 RESID 39 (G): C 173.431 173.431 174.540 -1.109 RESID 39 (G): CA 44.725 44.725 46.156 -1.431 RESID 39 (G): H 8.693 8.693 8.392 0.301 RESID 40 (C): N 123.383 123.383 118.552 4.831 RESID 40 (C): HA 4.492 4.492 4.658 -0.166 RESID 40 (C): C 175.659 175.659 175.191 0.468 RESID 40 (C): CA 59.558 59.558 60.091 -0.533 RESID 40 (C): CB 30.181 30.181 30.524 -0.343 RESID 40 (C): H 7.838 7.838 7.785 0.053 RESID 41 (G): N 108.697 108.697 109.378 -0.681 RESID 41 (G): C 174.261 174.261 173.697 0.564 RESID 41 (G): CA 46.283 46.283 46.166 0.117 RESID 41 (G): H 8.109 8.109 8.154 -0.045 RESID 42 (F): N 124.198 124.198 117.159 7.039 RESID 42 (F): HA 4.579 4.579 4.925 -0.346 RESID 42 (F): C 172.886 172.886 173.731 -0.845 RESID 42 (F): CA 58.164 58.164 54.476 3.688 RESID 42 (F): CB 38.872 38.872 41.636 -2.764 RESID 42 (F): H 8.140 8.140 7.758 0.382 RESID 43 (D): N 129.158 129.158 121.116 8.042 RESID 43 (D): HA 5.377 5.377 4.604 0.773 RESID 43 (D): C 175.493 175.493 175.063 0.430 RESID 43 (D): CA 51.991 51.991 53.565 -1.574 RESID 43 (D): CB 42.089 42.089 42.273 -0.184 RESID 43 (D): H 7.830 7.830 8.536 -0.706 RESID 44 (Y): N 121.015 121.015 116.078 4.937 RESID 44 (Y): HA 5.072 5.072 5.066 0.006 RESID 44 (Y): C 173.882 173.882 173.704 0.178 RESID 44 (Y): CA 54.551 54.551 56.787 -2.236 RESID 44 (Y): CB 41.061 41.061 39.378 1.683 RESID 44 (Y): H 9.264 9.264 7.672 1.592 RESID 45 (C): N 121.008 121.008 121.093 -0.085 RESID 45 (C): HA 5.157 5.157 4.796 0.361 RESID 45 (C): C 178.385 178.385 176.080 2.305 RESID 45 (C): CA 56.934 56.934 60.370 -3.436 RESID 45 (C): CB 31.953 31.953 30.143 1.810 RESID 45 (C): H 8.420 8.420 8.911 -0.491 RESID 46 (T): N 120.657 120.657 118.910 1.747 RESID 46 (T): HA 4.090 4.090 4.269 -0.179 RESID 46 (T): C 174.593 174.593 175.408 -0.815 RESID 46 (T): CA 64.084 64.084 64.574 -0.490 RESID 46 (T): CB 66.577 66.577 68.650 -2.073 RESID 46 (T): H 8.518 8.518 8.887 -0.369 RESID 47 (K): N 124.516 124.516 120.876 3.640 RESID 47 (K): HA 4.377 4.377 4.219 0.158 RESID 47 (K): C 177.319 177.319 177.909 -0.590 RESID 47 (K): CA 58.163 58.163 58.759 -0.596 RESID 47 (K): CB 32.753 32.753 32.265 0.488 RESID 47 (K): H 9.452 9.452 8.136 1.316 RESID 48 (C): N 116.543 116.543 115.218 1.325 RESID 48 (C): HA 4.817 4.817 4.564 0.253 RESID 48 (C): C 175.920 175.920 175.706 0.214 RESID 48 (C): CA 57.997 57.997 58.087 -0.090 RESID 48 (C): CB 32.109 32.109 28.438 3.671 RESID 48 (C): H 8.244 8.244 8.099 0.145 RESID 49 (L): N 118.590 118.590 120.435 -1.845 RESID 49 (L): HA 4.247 4.247 4.437 -0.190 RESID 49 (L): C 176.916 176.916 176.057 0.859 RESID 49 (L): CA 56.333 56.333 55.654 0.679 RESID 49 (L): CB 36.861 36.861 39.226 -2.365 RESID 49 (L): H 8.181 8.181 7.676 0.505 RESID 50 (C): N 115.484 115.484 116.996 -1.512 RESID 50 (C): HA 4.938 4.938 4.757 0.181 RESID 50 (C): C 173.194 173.194 174.016 -0.822 RESID 50 (C): CA 57.589 57.589 56.787 0.802 RESID 50 (C): CB 30.662 30.662 31.315 -0.653 RESID 50 (C): H 8.001 8.001 7.672 0.329 RESID 51 (N): N 116.975 116.975 119.602 -2.627 RESID 51 (N): HA 4.427 4.427 4.689 -0.262 RESID 51 (N): C 174.640 174.640 174.857 -0.217 RESID 51 (N): CA 54.190 54.190 54.398 -0.208 RESID 51 (N): CB 38.421 38.421 38.550 -0.129 RESID 51 (N): H 8.453 8.453 8.677 -0.224 RESID 52 (Y): N 123.645 123.645 125.527 -1.882 RESID 52 (Y): HA 3.628 3.628 4.355 -0.727 RESID 52 (Y): C 173.953 173.953 176.811 -2.858 RESID 52 (Y): CA 61.742 61.742 59.858 1.885 RESID 52 (Y): CB 37.030 37.030 39.279 -2.249 RESID 52 (Y): H 8.903 8.903 8.300 0.603 RESID 53 (H): N 123.135 123.135 122.438 0.697 RESID 53 (H): HA 4.673 4.673 4.364 0.309 RESID 53 (H): C 173.360 173.360 176.345 -2.985 RESID 53 (H): CA 51.116 51.116 58.145 -7.029 RESID 53 (H): CB 29.297 29.297 29.550 -0.253 RESID 53 (H): H 5.918 5.918 7.954 -2.036 RESID 54 (T): N 110.786 110.786 111.601 -0.815 RESID 54 (T): HA 3.786 3.786 4.150 -0.364 RESID 54 (T): C 175.778 175.778 173.986 1.792 RESID 54 (T): CA 62.088 62.088 63.020 -0.932 RESID 54 (T): CB 68.634 68.634 67.526 1.108 RESID 54 (T): H 7.632 7.632 8.497 -0.865 RESID 55 (T): N 113.157 113.157 108.866 4.291 RESID 55 (T): HA 4.656 4.656 3.936 0.720 RESID 55 (T): C 175.209 175.209 173.343 1.866 RESID 55 (T): CA 60.909 60.909 63.589 -2.680 RESID 55 (T): CB 68.720 68.720 68.262 0.458 RESID 55 (T): H 7.746 7.746 8.607 -0.861 RESID 56 (K): N 122.548 122.548 119.833 2.715 RESID 56 (K): HA 4.247 4.247 4.553 -0.306 RESID 56 (K): C 176.726 176.726 175.355 1.371 RESID 56 (K): CA 56.714 56.714 54.814 1.900 RESID 56 (K): CB 32.279 32.279 34.836 -2.557 RESID 56 (K): H 8.344 8.344 7.939 0.405 RESID 57 (D): N 119.260 119.260 124.208 -4.948 RESID 57 (D): HA 4.684 4.684 4.378 0.306 RESID 57 (D): C 176.323 176.323 176.846 -0.523 RESID 57 (D): CA 53.331 53.331 55.420 -2.089 RESID 57 (D): CB 41.168 41.168 40.545 0.623 RESID 57 (D): H 8.201 8.201 8.682 -0.481 N HA C CA CB H RESID 15 (K): -1.127 -0.119 -1.011 -0.314 2.212 0.336 RESID 16 (A): -4.417 0.062 -1.220 -1.460 1.011 -0.466 RESID 17 (C): 2.899 0.263 2.305 0.636 1.639 1.527 RESID 18 (I): 4.090 -0.140 -0.223 -0.310 -0.159 -1.262 RESID 19 (R): 3.071 -0.098 0.715 -0.302 0.310 1.032 RESID 20 (C): 4.274 0.058 4.489 1.243 1.747 0.346 RESID 21 (N): 0.279 -0.051 0.296 0.645 1.186 0.454 RESID 22 (S): 6.863 -0.130 ----- 1.893 -1.996 0.607 RESID 23 (P): ----- -0.086 ----- 1.357 1.290 ----- RESID 24 (A): -1.554 0.053 -0.608 -0.233 -1.621 0.571 RESID 25 (K): -3.737 0.108 0.277 1.009 0.904 -0.293 RESID 26 (Y): -1.691 0.612 -2.011 -2.893 1.218 0.525 RESID 27 (D): 1.336 -0.250 -0.364 -1.081 0.825 -0.051 RESID 28 (C): 0.903 -0.205 0.038 -1.476 -0.797 0.051 RESID 29 (Y): 3.765 0.112 1.523 -0.720 -1.339 0.538 RESID 30 (L): 1.920 -0.569 1.515 -0.278 -0.564 0.123 RESID 31 (Q): -0.316 -0.582 -1.187 -0.272 -0.878 -0.115 RESID 32 (R): 5.319 0.068 -0.118 -1.088 1.903 -0.643 RESID 33 (A): 7.970 0.041 -0.756 -0.752 -2.110 0.024 RESID 34 (T): -2.573 0.073 -0.925 0.515 0.938 0.340 RESID 35 (C): 5.109 -0.260 0.366 1.016 2.772 0.638 RESID 36 (K): -2.879 0.183 -0.494 -0.446 0.078 0.250 RESID 37 (R): 5.577 -0.083 -0.622 0.108 0.185 1.733 RESID 38 (E): 5.319 -0.148 0.283 -0.547 -0.305 0.348 RESID 39 (G): 4.492 ----- -1.109 -1.431 ----- 0.301 RESID 40 (C): 4.831 -0.166 0.468 -0.533 -0.343 0.053 RESID 41 (G): -0.681 ----- 0.564 0.117 ----- -0.045 RESID 42 (F): 7.039 -0.346 -0.845 3.688 -2.764 0.382 RESID 43 (D): 8.042 0.773 0.430 -1.574 -0.184 -0.706 RESID 44 (Y): 4.937 0.006 0.178 -2.236 1.683 1.592 RESID 45 (C): -0.085 0.361 2.305 -3.436 1.810 -0.491 RESID 46 (T): 1.747 -0.179 -0.815 -0.490 -2.073 -0.369 RESID 47 (K): 3.640 0.158 -0.590 -0.596 0.488 1.316 RESID 48 (C): 1.325 0.253 0.214 -0.090 3.671 0.145 RESID 49 (L): -1.845 -0.190 0.859 0.679 -2.365 0.505 RESID 50 (C): -1.512 0.181 -0.822 0.802 -0.653 0.329 RESID 51 (N): -2.627 -0.262 -0.217 -0.208 -0.129 -0.224 RESID 52 (Y): -1.882 -0.727 -2.858 1.885 -2.249 0.603 RESID 53 (H): 0.697 0.309 -2.985 -7.029 -0.253 -2.036 RESID 54 (T): -0.815 -0.364 1.792 -0.932 1.108 -0.865 RESID 55 (T): 4.291 0.720 1.866 -2.680 0.458 -0.861 RESID 56 (K): 2.715 -0.306 1.371 1.900 -2.557 0.405 RESID 57 (D): -4.948 0.306 -0.523 -2.089 0.623 -0.481 DATA CS_STAT_INFO N RMS: 3.802 ppm Count: 43 Average Difference: -1.638 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 46 Average Difference: 0.007 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 42 Average Difference: -0.031 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 44 Average Difference: 0.420 +/- 1.709 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 42 Average Difference: -0.152 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 43 Average Difference: -0.150 +/- 0.731 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.113 0.801 RESID 14 (L): HA 4.914 4.914 4.533 0.381 RESID 14 (L): C 176.963 176.963 176.881 0.082 RESID 14 (L): CA 54.055 54.055 54.503 -0.448 RESID 14 (L): CB 44.013 44.013 42.975 1.038 RESID 14 (L): H 8.089 8.089 7.824 0.265 RESID 15 (K): N 121.013 121.013 119.538 1.475 RESID 15 (K): HA 4.323 4.323 4.425 -0.102 RESID 15 (K): C 174.711 174.711 175.496 -0.785 RESID 15 (K): CA 53.956 53.956 54.705 -0.749 RESID 15 (K): CB 35.171 35.171 32.982 2.189 RESID 15 (K): H 8.548 8.548 8.295 0.253 RESID 16 (A): N 124.835 124.835 121.952 2.883 RESID 16 (A): HA 4.424 4.424 4.779 -0.355 RESID 16 (A): C 176.513 176.513 177.020 -0.507 RESID 16 (A): CA 50.701 50.701 50.514 0.188 RESID 16 (A): CB 19.404 19.404 19.249 0.155 RESID 16 (A): H 8.119 8.119 8.314 -0.195 RESID 17 (C): N 125.963 125.963 122.580 3.383 RESID 17 (C): HA 4.530 4.530 4.261 0.269 RESID 17 (C): C 179.428 179.428 177.105 2.323 RESID 17 (C): CA 59.687 59.687 60.148 -0.461 RESID 17 (C): CB 31.087 31.087 29.783 1.304 RESID 17 (C): H 9.517 9.517 8.073 1.444 RESID 18 (I): N 124.917 124.917 121.342 3.575 RESID 18 (I): HA 4.039 4.039 4.182 -0.143 RESID 18 (I): C 175.825 175.825 175.890 -0.065 RESID 18 (I): CA 62.353 62.353 62.913 -0.559 RESID 18 (I): CB 37.671 37.671 37.296 0.375 RESID 18 (I): H 7.244 7.244 8.524 -1.280 RESID 19 (R): N 124.247 124.247 122.947 1.300 RESID 19 (R): HA 4.235 4.235 4.268 -0.033 RESID 19 (R): C 177.413 177.413 176.581 0.832 RESID 19 (R): CA 57.820 57.820 58.318 -0.498 RESID 19 (R): CB 31.496 31.496 30.905 0.591 RESID 19 (R): H 9.392 9.392 8.129 1.263 RESID 20 (C): N 118.959 118.959 114.971 3.988 RESID 20 (C): HA 4.933 4.933 4.924 0.009 RESID 20 (C): C 178.409 178.409 173.694 4.715 RESID 20 (C): CA 58.663 58.663 56.842 1.821 RESID 20 (C): CB 32.067 32.067 29.430 2.636 RESID 20 (C): H 8.541 8.541 7.778 0.763 RESID 21 (N): N 120.450 120.450 118.589 1.861 RESID 21 (N): HA 4.422 4.422 4.430 -0.008 RESID 21 (N): C 174.237 174.237 173.898 0.339 RESID 21 (N): CA 55.172 55.172 53.954 1.218 RESID 21 (N): CB 38.545 38.545 36.428 2.117 RESID 21 (N): H 8.533 8.533 8.038 0.495 RESID 22 (S): N 119.717 119.717 114.657 5.060 RESID 22 (S): HA 4.643 4.643 4.637 0.006 RESID 22 (S): CA 58.269 58.269 56.029 2.240 RESID 22 (S): CB 61.998 61.998 65.151 -3.154 RESID 22 (S): H 8.742 8.742 8.038 0.704 RESID 23 (P): HA 4.375 4.375 4.774 -0.399 RESID 23 (P): CA 64.211 64.211 62.890 1.321 RESID 23 (P): CB 31.883 31.883 30.900 0.983 RESID 24 (A): N 126.670 126.670 129.017 -2.347 RESID 24 (A): HA 4.756 4.756 4.729 0.027 RESID 24 (A): C 176.157 176.157 176.759 -0.602 RESID 24 (A): CA 49.817 49.817 49.941 -0.124 RESID 24 (A): CB 19.920 19.920 21.334 -1.413 RESID 24 (A): H 8.732 8.732 8.257 0.475 RESID 25 (K): N 122.456 122.456 127.267 -4.811 RESID 25 (K): HA 4.260 4.260 4.065 0.195 RESID 25 (K): C 175.612 175.612 175.410 0.202 RESID 25 (K): CA 56.269 56.269 56.981 -0.712 RESID 25 (K): CB 32.912 32.912 32.783 0.129 RESID 25 (K): H 8.045 8.045 8.249 -0.204 RESID 26 (Y): N 128.452 128.452 128.422 0.030 RESID 26 (Y): HA 5.275 5.275 4.633 0.642 RESID 26 (Y): C 173.550 173.550 175.145 -1.595 RESID 26 (Y): CA 54.572 54.572 56.652 -2.080 RESID 26 (Y): CB 40.463 40.463 39.292 1.171 RESID 26 (Y): H 8.734 8.734 8.278 0.456 RESID 27 (D): N 129.563 129.563 130.096 -0.533 RESID 27 (D): HA 4.525 4.525 4.724 -0.199 RESID 27 (D): C 175.920 175.920 176.624 -0.704 RESID 27 (D): CA 51.470 51.470 52.124 -0.654 RESID 27 (D): CB 42.426 42.426 41.117 1.309 RESID 27 (D): H 8.714 8.714 8.812 -0.098 RESID 28 (C): N 122.534 122.534 122.331 0.203 RESID 28 (C): HA 3.753 3.753 4.005 -0.252 RESID 28 (C): C 175.043 175.043 175.466 -0.423 RESID 28 (C): CA 58.504 58.504 59.584 -1.079 RESID 28 (C): CB 26.501 26.501 26.051 0.450 RESID 28 (C): H 8.226 8.226 8.082 0.144 RESID 29 (Y): N 123.853 123.853 120.214 3.639 RESID 29 (Y): HA 4.319 4.319 4.190 0.129 RESID 29 (Y): C 177.722 177.722 176.465 1.257 RESID 29 (Y): CA 59.695 59.695 60.899 -1.204 RESID 29 (Y): CB 37.305 37.305 38.707 -1.402 RESID 29 (Y): H 8.206 8.206 7.898 0.308 RESID 30 (L): N 117.184 117.184 114.561 2.623 RESID 30 (L): HA 4.068 4.068 4.651 -0.583 RESID 30 (L): C 177.058 177.058 175.582 1.476 RESID 30 (L): CA 53.970 53.970 54.039 -0.069 RESID 30 (L): CB 42.216 42.216 42.620 -0.404 RESID 30 (L): H 7.681 7.681 7.675 0.006 RESID 31 (Q): N 115.267 115.267 116.265 -0.998 RESID 31 (Q): HA 3.551 3.551 4.145 -0.594 RESID 31 (Q): C 173.739 173.739 174.399 -0.660 RESID 31 (Q): CA 57.133 57.133 57.271 -0.138 RESID 31 (Q): CB 25.119 25.119 26.144 -1.025 RESID 31 (Q): H 7.740 7.740 8.131 -0.391 RESID 32 (R): N 120.485 120.485 114.399 6.086 RESID 32 (R): HA 5.053 5.053 5.202 -0.149 RESID 32 (R): C 173.384 173.384 174.057 -0.673 RESID 32 (R): CA 52.928 52.928 53.871 -0.943 RESID 32 (R): CB 36.499 36.499 34.080 2.419 RESID 32 (R): H 7.213 7.213 7.795 -0.582 RESID 33 (A): N 130.237 130.237 124.807 5.430 RESID 33 (A): HA 5.295 5.295 5.298 -0.003 RESID 33 (A): C 174.522 174.522 175.681 -1.159 RESID 33 (A): CA 49.099 49.099 49.321 -0.222 RESID 33 (A): CB 20.309 20.309 21.778 -1.469 RESID 33 (A): H 8.763 8.763 8.793 -0.030 RESID 34 (T): N 114.351 114.351 116.851 -2.500 RESID 34 (T): HA 4.904 4.904 4.782 0.122 RESID 34 (T): C 173.597 173.597 174.364 -0.767 RESID 34 (T): CA 60.450 60.450 60.010 0.440 RESID 34 (T): CB 70.553 70.553 68.962 1.591 RESID 34 (T): H 8.269 8.269 8.350 -0.081 RESID 35 (C): N 133.180 133.180 128.062 5.118 RESID 35 (C): HA 3.909 3.909 4.101 -0.192 RESID 35 (C): C 175.825 175.825 175.317 0.508 RESID 35 (C): CA 61.216 61.216 60.661 0.555 RESID 35 (C): CB 31.563 31.563 28.546 3.017 RESID 35 (C): H 9.133 9.133 8.579 0.555 RESID 36 (K): N 125.753 125.753 128.520 -2.767 RESID 36 (K): HA 4.324 4.324 4.119 0.205 RESID 36 (K): C 176.323 176.323 177.111 -0.788 RESID 36 (K): CA 55.921 55.921 57.217 -1.296 RESID 36 (K): CB 32.422 32.422 32.418 0.004 RESID 36 (K): H 8.343 8.343 8.212 0.131 RESID 37 (R): N 127.726 127.726 121.871 5.855 RESID 37 (R): HA 4.133 4.133 4.202 -0.069 RESID 37 (R): C 177.650 177.650 178.049 -0.399 RESID 37 (R): CA 56.595 56.595 56.524 0.071 RESID 37 (R): CB 30.759 30.759 30.520 0.239 RESID 37 (R): H 9.381 9.381 7.651 1.730 RESID 38 (E): N 131.710 131.710 125.763 5.947 RESID 38 (E): HA 3.933 3.933 4.075 -0.142 RESID 38 (E): C 177.342 177.342 177.598 -0.256 RESID 38 (E): CA 58.288 58.288 59.208 -0.920 RESID 38 (E): CB 28.628 28.628 29.141 -0.513 RESID 38 (E): H 9.079 9.079 8.698 0.381 RESID 39 (G): N 112.546 112.546 106.275 6.271 RESID 39 (G): C 173.431 173.431 174.859 -1.428 RESID 39 (G): CA 44.725 44.725 46.255 -1.530 RESID 39 (G): H 8.693 8.693 8.370 0.323 RESID 40 (C): N 123.383 123.383 118.572 4.811 RESID 40 (C): HA 4.492 4.492 4.578 -0.086 RESID 40 (C): C 175.659 175.659 175.335 0.324 RESID 40 (C): CA 59.558 59.558 59.626 -0.068 RESID 40 (C): CB 30.181 30.181 29.885 0.296 RESID 40 (C): H 7.838 7.838 7.890 -0.052 RESID 41 (G): N 108.697 108.697 109.818 -1.121 RESID 41 (G): C 174.261 174.261 173.467 0.794 RESID 41 (G): CA 46.283 46.283 46.376 -0.093 RESID 41 (G): H 8.109 8.109 8.241 -0.132 RESID 42 (F): N 124.198 124.198 116.429 7.769 RESID 42 (F): HA 4.579 4.579 4.941 -0.362 RESID 42 (F): C 172.886 172.886 173.706 -0.820 RESID 42 (F): CA 58.164 58.164 54.074 4.090 RESID 42 (F): CB 38.872 38.872 41.218 -2.346 RESID 42 (F): H 8.140 8.140 7.528 0.612 RESID 43 (D): N 129.158 129.158 120.908 8.250 RESID 43 (D): HA 5.377 5.377 4.751 0.626 RESID 43 (D): C 175.493 175.493 175.199 0.294 RESID 43 (D): CA 51.991 51.991 53.285 -1.294 RESID 43 (D): CB 42.089 42.089 42.343 -0.254 RESID 43 (D): H 7.830 7.830 8.497 -0.667 RESID 44 (Y): N 121.015 121.015 117.131 3.884 RESID 44 (Y): HA 5.072 5.072 4.914 0.158 RESID 44 (Y): C 173.882 173.882 173.670 0.212 RESID 44 (Y): CA 54.551 54.551 56.419 -1.868 RESID 44 (Y): CB 41.061 41.061 39.644 1.417 RESID 44 (Y): H 9.264 9.264 7.823 1.441 RESID 45 (C): N 121.008 121.008 122.271 -1.263 RESID 45 (C): HA 5.157 5.157 4.837 0.320 RESID 45 (C): C 178.385 178.385 176.110 2.275 RESID 45 (C): CA 56.934 56.934 59.459 -2.525 RESID 45 (C): CB 31.953 31.953 28.755 3.198 RESID 45 (C): H 8.420 8.420 8.907 -0.487 RESID 46 (T): N 120.657 120.657 121.792 -1.135 RESID 46 (T): HA 4.090 4.090 4.131 -0.041 RESID 46 (T): C 174.593 174.593 174.856 -0.263 RESID 46 (T): CA 64.084 64.084 64.400 -0.316 RESID 46 (T): CB 66.577 66.577 68.587 -2.010 RESID 46 (T): H 8.518 8.518 8.509 0.009 RESID 47 (K): N 124.516 124.516 121.385 3.131 RESID 47 (K): HA 4.377 4.377 4.170 0.207 RESID 47 (K): C 177.319 177.319 177.058 0.261 RESID 47 (K): CA 58.163 58.163 58.954 -0.791 RESID 47 (K): CB 32.753 32.753 32.124 0.629 RESID 47 (K): H 9.452 9.452 8.452 1.000 RESID 48 (C): N 116.543 116.543 115.350 1.193 RESID 48 (C): HA 4.817 4.817 4.743 0.074 RESID 48 (C): C 175.920 175.920 175.363 0.557 RESID 48 (C): CA 57.997 57.997 56.691 1.306 RESID 48 (C): CB 32.109 32.109 28.715 3.394 RESID 48 (C): H 8.244 8.244 7.924 0.320 RESID 49 (L): N 118.590 118.590 121.381 -2.791 RESID 49 (L): HA 4.247 4.247 4.344 -0.097 RESID 49 (L): C 176.916 176.916 176.156 0.760 RESID 49 (L): CA 56.333 56.333 56.167 0.166 RESID 49 (L): CB 36.861 36.861 38.973 -2.112 RESID 49 (L): H 8.181 8.181 8.115 0.066 RESID 50 (C): N 115.484 115.484 116.316 -0.832 RESID 50 (C): HA 4.938 4.938 4.689 0.249 RESID 50 (C): C 173.194 173.194 173.964 -0.770 RESID 50 (C): CA 57.589 57.589 56.472 1.117 RESID 50 (C): CB 30.662 30.662 31.427 -0.765 RESID 50 (C): H 8.001 8.001 7.753 0.248 RESID 51 (N): N 116.975 116.975 119.683 -2.708 RESID 51 (N): HA 4.427 4.427 4.650 -0.223 RESID 51 (N): C 174.640 174.640 174.945 -0.305 RESID 51 (N): CA 54.190 54.190 54.368 -0.178 RESID 51 (N): CB 38.421 38.421 38.535 -0.114 RESID 51 (N): H 8.453 8.453 8.605 -0.152 RESID 52 (Y): N 123.645 123.645 126.041 -2.396 RESID 52 (Y): HA 3.628 3.628 4.289 -0.661 RESID 52 (Y): C 173.953 173.953 176.829 -2.876 RESID 52 (Y): CA 61.742 61.742 59.685 2.057 RESID 52 (Y): CB 37.030 37.030 39.232 -2.202 RESID 52 (Y): H 8.903 8.903 8.750 0.153 RESID 53 (H): N 123.135 123.135 122.120 1.015 RESID 53 (H): HA 4.673 4.673 4.221 0.452 RESID 53 (H): C 173.360 173.360 176.195 -2.835 RESID 53 (H): CA 51.116 51.116 58.922 -7.806 RESID 53 (H): CB 29.297 29.297 29.427 -0.130 RESID 53 (H): H 5.918 5.918 7.838 -1.920 RESID 54 (T): N 110.786 110.786 111.211 -0.425 RESID 54 (T): HA 3.786 3.786 4.230 -0.444 RESID 54 (T): C 175.778 175.778 173.888 1.890 RESID 54 (T): CA 62.088 62.088 63.453 -1.365 RESID 54 (T): CB 68.634 68.634 67.898 0.736 RESID 54 (T): H 7.632 7.632 8.732 -1.100 RESID 55 (T): N 113.157 113.157 113.146 0.011 RESID 55 (T): HA 4.656 4.656 4.469 0.187 RESID 55 (T): C 175.209 175.209 173.971 1.238 RESID 55 (T): CA 60.909 60.909 60.626 0.283 RESID 55 (T): CB 68.720 68.720 70.842 -2.122 RESID 55 (T): H 7.746 7.746 7.342 0.404 RESID 56 (K): N 122.548 122.548 120.352 2.196 RESID 56 (K): HA 4.247 4.247 4.100 0.147 RESID 56 (K): C 176.726 176.726 176.013 0.713 RESID 56 (K): CA 56.714 56.714 58.560 -1.846 RESID 56 (K): CB 32.279 32.279 32.686 -0.407 RESID 56 (K): H 8.344 8.344 8.504 -0.160 RESID 57 (D): N 119.260 119.260 114.767 4.493 RESID 57 (D): HA 4.684 4.684 4.735 -0.051 RESID 57 (D): C 176.323 176.323 174.414 1.909 RESID 57 (D): CA 53.331 53.331 53.355 -0.024 RESID 57 (D): CB 41.168 41.168 42.684 -1.516 RESID 57 (D): H 8.201 8.201 7.649 0.552 N HA C CA CB H RESID 15 (K): 1.475 -0.102 -0.785 -0.749 2.189 0.253 RESID 16 (A): 2.883 -0.355 -0.507 0.188 0.155 -0.195 RESID 17 (C): 3.383 0.269 2.323 -0.461 1.304 1.444 RESID 18 (I): 3.575 -0.143 -0.065 -0.559 0.375 -1.280 RESID 19 (R): 1.300 -0.033 0.832 -0.498 0.591 1.263 RESID 20 (C): 3.988 0.009 4.715 1.821 2.636 0.763 RESID 21 (N): 1.861 -0.008 0.339 1.218 2.117 0.495 RESID 22 (S): 5.060 0.006 ----- 2.240 -3.154 0.704 RESID 23 (P): ----- -0.399 ----- 1.321 0.983 ----- RESID 24 (A): -2.347 0.027 -0.602 -0.124 -1.413 0.475 RESID 25 (K): -4.811 0.195 0.202 -0.712 0.129 -0.204 RESID 26 (Y): 0.030 0.642 -1.595 -2.080 1.171 0.456 RESID 27 (D): -0.533 -0.199 -0.704 -0.654 1.309 -0.098 RESID 28 (C): 0.203 -0.252 -0.423 -1.079 0.450 0.144 RESID 29 (Y): 3.639 0.129 1.257 -1.204 -1.402 0.308 RESID 30 (L): 2.623 -0.583 1.476 -0.069 -0.404 0.006 RESID 31 (Q): -0.998 -0.594 -0.660 -0.138 -1.025 -0.391 RESID 32 (R): 6.086 -0.149 -0.673 -0.943 2.419 -0.582 RESID 33 (A): 5.430 -0.003 -1.159 -0.222 -1.469 -0.030 RESID 34 (T): -2.500 0.122 -0.767 0.440 1.591 -0.081 RESID 35 (C): 5.118 -0.192 0.508 0.555 3.017 0.555 RESID 36 (K): -2.767 0.205 -0.788 -1.296 0.004 0.131 RESID 37 (R): 5.855 -0.069 -0.399 0.071 0.239 1.730 RESID 38 (E): 5.947 -0.142 -0.256 -0.920 -0.513 0.381 RESID 39 (G): 6.271 ----- -1.428 -1.530 ----- 0.323 RESID 40 (C): 4.811 -0.086 0.324 -0.068 0.296 -0.052 RESID 41 (G): -1.121 ----- 0.794 -0.093 ----- -0.132 RESID 42 (F): 7.769 -0.362 -0.820 4.090 -2.346 0.612 RESID 43 (D): 8.250 0.626 0.294 -1.294 -0.254 -0.667 RESID 44 (Y): 3.884 0.158 0.212 -1.868 1.417 1.441 RESID 45 (C): -1.263 0.320 2.275 -2.525 3.198 -0.487 RESID 46 (T): -1.135 -0.041 -0.263 -0.316 -2.010 0.009 RESID 47 (K): 3.131 0.207 0.261 -0.791 0.629 1.000 RESID 48 (C): 1.193 0.074 0.557 1.306 3.394 0.320 RESID 49 (L): -2.791 -0.097 0.760 0.166 -2.112 0.066 RESID 50 (C): -0.832 0.249 -0.770 1.117 -0.765 0.248 RESID 51 (N): -2.708 -0.223 -0.305 -0.178 -0.114 -0.152 RESID 52 (Y): -2.396 -0.661 -2.876 2.057 -2.202 0.153 RESID 53 (H): 1.015 0.452 -2.835 -7.806 -0.130 -1.920 RESID 54 (T): -0.425 -0.444 1.890 -1.365 0.736 -1.100 RESID 55 (T): 0.011 0.187 1.238 0.283 -2.122 0.404 RESID 56 (K): 2.196 0.147 0.713 -1.846 -0.407 -0.160 RESID 57 (D): 4.493 -0.051 1.909 -0.024 -1.516 0.552 DATA CS_STAT_INFO N RMS: 3.665 ppm Count: 43 Average Difference: -1.759 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 46 Average Difference: 0.016 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.351 ppm Count: 42 Average Difference: -0.102 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.718 ppm Count: 44 Average Difference: 0.341 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 1.619 ppm Count: 42 Average Difference: -0.191 +/- 1.628 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 43 Average Difference: -0.162 +/- 0.692 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.431 0.483 RESID 14 (L): HA 4.914 4.914 4.501 0.413 RESID 14 (L): C 176.963 176.963 177.535 -0.572 RESID 14 (L): CA 54.055 54.055 55.442 -1.387 RESID 14 (L): CB 44.013 44.013 42.182 1.831 RESID 14 (L): H 8.089 8.089 7.853 0.236 RESID 15 (K): N 121.013 121.013 121.894 -0.881 RESID 15 (K): HA 4.323 4.323 4.571 -0.248 RESID 15 (K): C 174.711 174.711 175.400 -0.689 RESID 15 (K): CA 53.956 53.956 53.633 0.323 RESID 15 (K): CB 35.171 35.171 33.789 1.382 RESID 15 (K): H 8.548 8.548 8.282 0.266 RESID 16 (A): N 124.835 124.835 122.296 2.539 RESID 16 (A): HA 4.424 4.424 4.688 -0.264 RESID 16 (A): C 176.513 176.513 176.998 -0.485 RESID 16 (A): CA 50.701 50.701 50.585 0.116 RESID 16 (A): CB 19.404 19.404 19.091 0.313 RESID 16 (A): H 8.119 8.119 8.353 -0.234 RESID 17 (C): N 125.963 125.963 122.783 3.180 RESID 17 (C): HA 4.530 4.530 4.328 0.202 RESID 17 (C): C 179.428 179.428 177.239 2.189 RESID 17 (C): CA 59.687 59.687 58.945 0.742 RESID 17 (C): CB 31.087 31.087 29.540 1.547 RESID 17 (C): H 9.517 9.517 8.198 1.319 RESID 18 (I): N 124.917 124.917 120.738 4.179 RESID 18 (I): HA 4.039 4.039 4.168 -0.129 RESID 18 (I): C 175.825 175.825 176.077 -0.252 RESID 18 (I): CA 62.353 62.353 62.623 -0.271 RESID 18 (I): CB 37.671 37.671 37.997 -0.326 RESID 18 (I): H 7.244 7.244 8.501 -1.257 RESID 19 (R): N 124.247 124.247 122.064 2.183 RESID 19 (R): HA 4.235 4.235 4.185 0.050 RESID 19 (R): C 177.413 177.413 176.461 0.952 RESID 19 (R): CA 57.820 57.820 58.264 -0.444 RESID 19 (R): CB 31.496 31.496 30.454 1.042 RESID 19 (R): H 9.392 9.392 8.256 1.136 RESID 20 (C): N 118.959 118.959 114.258 4.701 RESID 20 (C): HA 4.933 4.933 4.818 0.115 RESID 20 (C): C 178.409 178.409 173.499 4.910 RESID 20 (C): CA 58.663 58.663 57.069 1.594 RESID 20 (C): CB 32.067 32.067 29.202 2.865 RESID 20 (C): H 8.541 8.541 7.993 0.548 RESID 21 (N): N 120.450 120.450 119.802 0.648 RESID 21 (N): HA 4.422 4.422 4.476 -0.054 RESID 21 (N): C 174.237 174.237 174.223 0.014 RESID 21 (N): CA 55.172 55.172 54.513 0.659 RESID 21 (N): CB 38.545 38.545 37.271 1.274 RESID 21 (N): H 8.533 8.533 8.145 0.388 RESID 22 (S): N 119.717 119.717 115.069 4.648 RESID 22 (S): HA 4.643 4.643 4.872 -0.229 RESID 22 (S): CA 58.269 58.269 55.595 2.674 RESID 22 (S): CB 61.998 61.998 65.624 -3.626 RESID 22 (S): H 8.742 8.742 7.993 0.749 RESID 23 (P): HA 4.375 4.375 4.752 -0.377 RESID 23 (P): CA 64.211 64.211 62.727 1.484 RESID 23 (P): CB 31.883 31.883 30.747 1.136 RESID 24 (A): N 126.670 126.670 128.328 -1.658 RESID 24 (A): HA 4.756 4.756 4.729 0.027 RESID 24 (A): C 176.157 176.157 176.773 -0.616 RESID 24 (A): CA 49.817 49.817 50.219 -0.402 RESID 24 (A): CB 19.920 19.920 21.297 -1.377 RESID 24 (A): H 8.732 8.732 8.031 0.701 RESID 25 (K): N 122.456 122.456 126.851 -4.395 RESID 25 (K): HA 4.260 4.260 4.066 0.194 RESID 25 (K): C 175.612 175.612 175.174 0.438 RESID 25 (K): CA 56.269 56.269 56.139 0.130 RESID 25 (K): CB 32.912 32.912 32.482 0.430 RESID 25 (K): H 8.045 8.045 8.365 -0.320 RESID 26 (Y): N 128.452 128.452 129.510 -1.058 RESID 26 (Y): HA 5.275 5.275 4.748 0.527 RESID 26 (Y): C 173.550 173.550 175.171 -1.621 RESID 26 (Y): CA 54.572 54.572 56.887 -2.315 RESID 26 (Y): CB 40.463 40.463 39.724 0.739 RESID 26 (Y): H 8.734 8.734 8.234 0.500 RESID 27 (D): N 129.563 129.563 128.970 0.593 RESID 27 (D): HA 4.525 4.525 4.662 -0.138 RESID 27 (D): C 175.920 175.920 175.828 0.092 RESID 27 (D): CA 51.470 51.470 52.957 -1.487 RESID 27 (D): CB 42.426 42.426 41.638 0.788 RESID 27 (D): H 8.714 8.714 8.810 -0.096 RESID 28 (C): N 122.534 122.534 123.703 -1.169 RESID 28 (C): HA 3.753 3.753 4.125 -0.372 RESID 28 (C): C 175.043 175.043 175.544 -0.501 RESID 28 (C): CA 58.504 58.504 60.420 -1.916 RESID 28 (C): CB 26.501 26.501 26.696 -0.195 RESID 28 (C): H 8.226 8.226 8.420 -0.194 RESID 29 (Y): N 123.853 123.853 118.997 4.856 RESID 29 (Y): HA 4.319 4.319 4.180 0.139 RESID 29 (Y): C 177.722 177.722 176.437 1.285 RESID 29 (Y): CA 59.695 59.695 60.990 -1.296 RESID 29 (Y): CB 37.305 37.305 38.704 -1.399 RESID 29 (Y): H 8.206 8.206 7.937 0.269 RESID 30 (L): N 117.184 117.184 115.043 2.141 RESID 30 (L): HA 4.068 4.068 4.654 -0.586 RESID 30 (L): C 177.058 177.058 175.511 1.547 RESID 30 (L): CA 53.970 53.970 54.173 -0.203 RESID 30 (L): CB 42.216 42.216 42.756 -0.540 RESID 30 (L): H 7.681 7.681 7.543 0.138 RESID 31 (Q): N 115.267 115.267 115.799 -0.532 RESID 31 (Q): HA 3.551 3.551 4.122 -0.571 RESID 31 (Q): C 173.739 173.739 174.779 -1.040 RESID 31 (Q): CA 57.133 57.133 57.313 -0.180 RESID 31 (Q): CB 25.119 25.119 25.949 -0.830 RESID 31 (Q): H 7.740 7.740 7.890 -0.150 RESID 32 (R): N 120.485 120.485 115.485 5.000 RESID 32 (R): HA 5.053 5.053 4.874 0.179 RESID 32 (R): C 173.384 173.384 173.648 -0.264 RESID 32 (R): CA 52.928 52.928 53.876 -0.948 RESID 32 (R): CB 36.499 36.499 34.173 2.325 RESID 32 (R): H 7.213 7.213 7.864 -0.651 RESID 33 (A): N 130.237 130.237 123.821 6.416 RESID 33 (A): HA 5.295 5.295 5.418 -0.123 RESID 33 (A): C 174.522 174.522 175.023 -0.501 RESID 33 (A): CA 49.099 49.099 49.969 -0.870 RESID 33 (A): CB 20.309 20.309 22.553 -2.244 RESID 33 (A): H 8.763 8.763 8.902 -0.139 RESID 34 (T): N 114.351 114.351 116.462 -2.111 RESID 34 (T): HA 4.904 4.904 4.813 0.091 RESID 34 (T): C 173.597 173.597 174.145 -0.548 RESID 34 (T): CA 60.450 60.450 60.704 -0.254 RESID 34 (T): CB 70.553 70.553 70.726 -0.173 RESID 34 (T): H 8.269 8.269 8.087 0.182 RESID 35 (C): N 133.180 133.180 126.643 6.537 RESID 35 (C): HA 3.909 3.909 4.202 -0.293 RESID 35 (C): C 175.825 175.825 174.493 1.332 RESID 35 (C): CA 61.216 61.216 60.648 0.568 RESID 35 (C): CB 31.563 31.563 28.761 2.802 RESID 35 (C): H 9.133 9.133 8.347 0.786 RESID 36 (K): N 125.753 125.753 129.441 -3.688 RESID 36 (K): HA 4.324 4.324 4.422 -0.098 RESID 36 (K): C 176.323 176.323 175.463 0.860 RESID 36 (K): CA 55.921 55.921 55.055 0.866 RESID 36 (K): CB 32.422 32.422 31.398 1.024 RESID 36 (K): H 8.343 8.343 8.214 0.129 RESID 37 (R): N 127.726 127.726 120.409 7.317 RESID 37 (R): HA 4.133 4.133 4.506 -0.373 RESID 37 (R): C 177.650 177.650 177.029 0.621 RESID 37 (R): CA 56.595 56.595 55.722 0.873 RESID 37 (R): CB 30.759 30.759 31.905 -1.146 RESID 37 (R): H 9.381 9.381 7.448 1.933 RESID 38 (E): N 131.710 131.710 123.917 7.793 RESID 38 (E): HA 3.933 3.933 4.408 -0.475 RESID 38 (E): C 177.342 177.342 176.293 1.049 RESID 38 (E): CA 58.288 58.288 56.815 1.473 RESID 38 (E): CB 28.628 28.628 29.188 -0.560 RESID 38 (E): H 9.079 9.079 8.848 0.231 RESID 39 (G): N 112.546 112.546 107.190 5.356 RESID 39 (G): C 173.431 173.431 173.778 -0.347 RESID 39 (G): CA 44.725 44.725 44.977 -0.252 RESID 39 (G): H 8.693 8.693 8.504 0.189 RESID 40 (C): N 123.383 123.383 117.329 6.054 RESID 40 (C): HA 4.492 4.492 4.691 -0.199 RESID 40 (C): C 175.659 175.659 174.659 1.000 RESID 40 (C): CA 59.558 59.558 59.396 0.162 RESID 40 (C): CB 30.181 30.181 30.972 -0.791 RESID 40 (C): H 7.838 7.838 7.499 0.339 RESID 41 (G): N 108.697 108.697 111.133 -2.436 RESID 41 (G): C 174.261 174.261 173.958 0.303 RESID 41 (G): CA 46.283 46.283 46.232 0.051 RESID 41 (G): H 8.109 8.109 8.478 -0.369 RESID 42 (F): N 124.198 124.198 116.665 7.533 RESID 42 (F): HA 4.579 4.579 4.924 -0.345 RESID 42 (F): C 172.886 172.886 173.593 -0.707 RESID 42 (F): CA 58.164 58.164 54.208 3.956 RESID 42 (F): CB 38.872 38.872 41.228 -2.356 RESID 42 (F): H 8.140 8.140 7.481 0.659 RESID 43 (D): N 129.158 129.158 122.586 6.572 RESID 43 (D): HA 5.377 5.377 4.668 0.709 RESID 43 (D): C 175.493 175.493 175.167 0.326 RESID 43 (D): CA 51.991 51.991 53.380 -1.389 RESID 43 (D): CB 42.089 42.089 42.592 -0.503 RESID 43 (D): H 7.830 7.830 8.571 -0.741 RESID 44 (Y): N 121.015 121.015 119.615 1.400 RESID 44 (Y): HA 5.072 5.072 5.022 0.050 RESID 44 (Y): C 173.882 173.882 173.732 0.150 RESID 44 (Y): CA 54.551 54.551 56.159 -1.608 RESID 44 (Y): CB 41.061 41.061 39.683 1.378 RESID 44 (Y): H 9.264 9.264 8.130 1.134 RESID 45 (C): N 121.008 121.008 122.432 -1.424 RESID 45 (C): HA 5.157 5.157 4.696 0.461 RESID 45 (C): C 178.385 178.385 176.139 2.246 RESID 45 (C): CA 56.934 56.934 60.042 -3.108 RESID 45 (C): CB 31.953 31.953 28.506 3.447 RESID 45 (C): H 8.420 8.420 9.067 -0.647 RESID 46 (T): N 120.657 120.657 122.362 -1.705 RESID 46 (T): HA 4.090 4.090 4.136 -0.046 RESID 46 (T): C 174.593 174.593 175.274 -0.681 RESID 46 (T): CA 64.084 64.084 64.342 -0.258 RESID 46 (T): CB 66.577 66.577 68.758 -2.182 RESID 46 (T): H 8.518 8.518 8.536 -0.018 RESID 47 (K): N 124.516 124.516 120.948 3.568 RESID 47 (K): HA 4.377 4.377 4.190 0.187 RESID 47 (K): C 177.319 177.319 177.806 -0.487 RESID 47 (K): CA 58.163 58.163 59.174 -1.011 RESID 47 (K): CB 32.753 32.753 32.560 0.193 RESID 47 (K): H 9.452 9.452 8.493 0.959 RESID 48 (C): N 116.543 116.543 114.700 1.843 RESID 48 (C): HA 4.817 4.817 4.748 0.069 RESID 48 (C): C 175.920 175.920 175.495 0.425 RESID 48 (C): CA 57.997 57.997 57.870 0.127 RESID 48 (C): CB 32.109 32.109 29.165 2.944 RESID 48 (C): H 8.244 8.244 8.115 0.129 RESID 49 (L): N 118.590 118.590 121.717 -3.127 RESID 49 (L): HA 4.247 4.247 4.393 -0.146 RESID 49 (L): C 176.916 176.916 176.207 0.709 RESID 49 (L): CA 56.333 56.333 56.164 0.169 RESID 49 (L): CB 36.861 36.861 39.079 -2.218 RESID 49 (L): H 8.181 8.181 8.144 0.037 RESID 50 (C): N 115.484 115.484 116.236 -0.752 RESID 50 (C): HA 4.938 4.938 4.701 0.237 RESID 50 (C): C 173.194 173.194 174.303 -1.109 RESID 50 (C): CA 57.589 57.589 56.413 1.177 RESID 50 (C): CB 30.662 30.662 31.793 -1.131 RESID 50 (C): H 8.001 8.001 7.844 0.157 RESID 51 (N): N 116.975 116.975 119.780 -2.805 RESID 51 (N): HA 4.427 4.427 4.614 -0.187 RESID 51 (N): C 174.640 174.640 175.401 -0.761 RESID 51 (N): CA 54.190 54.190 54.530 -0.340 RESID 51 (N): CB 38.421 38.421 38.724 -0.303 RESID 51 (N): H 8.453 8.453 8.755 -0.302 RESID 52 (Y): N 123.645 123.645 125.002 -1.357 RESID 52 (Y): HA 3.628 3.628 4.204 -0.576 RESID 52 (Y): C 173.953 173.953 175.558 -1.605 RESID 52 (Y): CA 61.742 61.742 59.505 2.237 RESID 52 (Y): CB 37.030 37.030 39.053 -2.023 RESID 52 (Y): H 8.903 8.903 8.340 0.563 RESID 53 (H): N 123.135 123.135 122.014 1.121 RESID 53 (H): HA 4.673 4.673 4.316 0.357 RESID 53 (H): C 173.360 173.360 175.146 -1.786 RESID 53 (H): CA 51.116 51.116 57.465 -6.349 RESID 53 (H): CB 29.297 29.297 29.577 -0.280 RESID 53 (H): H 5.918 5.918 7.938 -2.020 RESID 54 (T): N 110.786 110.786 114.116 -3.330 RESID 54 (T): HA 3.786 3.786 4.589 -0.803 RESID 54 (T): C 175.778 175.778 174.876 0.902 RESID 54 (T): CA 62.088 62.088 62.233 -0.145 RESID 54 (T): CB 68.634 68.634 70.625 -1.991 RESID 54 (T): H 7.632 7.632 8.026 -0.394 RESID 55 (T): N 113.157 113.157 117.433 -4.276 RESID 55 (T): HA 4.656 4.656 4.516 0.140 RESID 55 (T): C 175.209 175.209 174.315 0.894 RESID 55 (T): CA 60.909 60.909 62.222 -1.313 RESID 55 (T): CB 68.720 68.720 68.667 0.053 RESID 55 (T): H 7.746 7.746 8.342 -0.596 RESID 56 (K): N 122.548 122.548 117.813 4.735 RESID 56 (K): HA 4.247 4.247 3.989 0.258 RESID 56 (K): C 176.726 176.726 174.543 2.183 RESID 56 (K): CA 56.714 56.714 57.858 -1.144 RESID 56 (K): CB 32.279 32.279 30.994 1.285 RESID 56 (K): H 8.344 8.344 8.206 0.138 RESID 57 (D): N 119.260 119.260 118.267 0.993 RESID 57 (D): HA 4.684 4.684 4.713 -0.029 RESID 57 (D): C 176.323 176.323 175.247 1.076 RESID 57 (D): CA 53.331 53.331 53.075 0.256 RESID 57 (D): CB 41.168 41.168 42.459 -1.291 RESID 57 (D): H 8.201 8.201 7.969 0.232 N HA C CA CB H RESID 15 (K): -0.881 -0.248 -0.689 0.323 1.382 0.266 RESID 16 (A): 2.539 -0.264 -0.485 0.116 0.313 -0.234 RESID 17 (C): 3.180 0.202 2.189 0.742 1.547 1.319 RESID 18 (I): 4.179 -0.129 -0.252 -0.271 -0.326 -1.257 RESID 19 (R): 2.183 0.050 0.952 -0.444 1.042 1.136 RESID 20 (C): 4.701 0.115 4.910 1.594 2.865 0.548 RESID 21 (N): 0.648 -0.054 0.014 0.659 1.274 0.388 RESID 22 (S): 4.648 -0.229 ----- 2.674 -3.626 0.749 RESID 23 (P): ----- -0.377 ----- 1.484 1.136 ----- RESID 24 (A): -1.658 0.027 -0.616 -0.402 -1.377 0.701 RESID 25 (K): -4.395 0.194 0.438 0.130 0.430 -0.320 RESID 26 (Y): -1.058 0.527 -1.621 -2.315 0.739 0.500 RESID 27 (D): 0.593 -0.138 0.092 -1.487 0.788 -0.096 RESID 28 (C): -1.169 -0.372 -0.501 -1.916 -0.195 -0.194 RESID 29 (Y): 4.856 0.139 1.285 -1.296 -1.399 0.269 RESID 30 (L): 2.141 -0.586 1.547 -0.203 -0.540 0.138 RESID 31 (Q): -0.532 -0.571 -1.040 -0.180 -0.830 -0.150 RESID 32 (R): 5.000 0.179 -0.264 -0.948 2.325 -0.651 RESID 33 (A): 6.416 -0.123 -0.501 -0.870 -2.244 -0.139 RESID 34 (T): -2.111 0.091 -0.548 -0.254 -0.173 0.182 RESID 35 (C): 6.537 -0.293 1.332 0.568 2.802 0.786 RESID 36 (K): -3.688 -0.098 0.860 0.866 1.024 0.129 RESID 37 (R): 7.317 -0.373 0.621 0.873 -1.146 1.933 RESID 38 (E): 7.793 -0.475 1.049 1.473 -0.560 0.231 RESID 39 (G): 5.356 ----- -0.347 -0.252 ----- 0.189 RESID 40 (C): 6.054 -0.199 1.000 0.162 -0.791 0.339 RESID 41 (G): -2.436 ----- 0.303 0.051 ----- -0.369 RESID 42 (F): 7.533 -0.345 -0.707 3.956 -2.356 0.659 RESID 43 (D): 6.572 0.709 0.326 -1.389 -0.503 -0.741 RESID 44 (Y): 1.400 0.050 0.150 -1.608 1.378 1.134 RESID 45 (C): -1.424 0.461 2.246 -3.108 3.447 -0.647 RESID 46 (T): -1.705 -0.046 -0.681 -0.258 -2.182 -0.018 RESID 47 (K): 3.568 0.187 -0.487 -1.011 0.193 0.959 RESID 48 (C): 1.843 0.069 0.425 0.127 2.944 0.129 RESID 49 (L): -3.127 -0.146 0.709 0.169 -2.218 0.037 RESID 50 (C): -0.752 0.237 -1.109 1.177 -1.131 0.157 RESID 51 (N): -2.805 -0.187 -0.761 -0.340 -0.303 -0.302 RESID 52 (Y): -1.357 -0.576 -1.605 2.237 -2.023 0.563 RESID 53 (H): 1.121 0.357 -1.786 -6.349 -0.280 -2.020 RESID 54 (T): -3.330 -0.803 0.902 -0.145 -1.991 -0.394 RESID 55 (T): -4.276 0.140 0.894 -1.313 0.053 -0.596 RESID 56 (K): 4.735 0.258 2.183 -1.144 1.285 0.138 RESID 57 (D): 0.993 -0.029 1.076 0.256 -1.291 0.232 DATA CS_STAT_INFO N RMS: 3.878 ppm Count: 43 Average Difference: -1.528 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 46 Average Difference: 0.066 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 42 Average Difference: -0.260 +/- 1.256 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 44 Average Difference: 0.210 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 42 Average Difference: -0.031 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 43 Average Difference: -0.138 +/- 0.688 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.830 0.084 RESID 14 (L): HA 4.914 4.914 4.715 0.199 RESID 14 (L): C 176.963 176.963 177.242 -0.279 RESID 14 (L): CA 54.055 54.055 54.208 -0.153 RESID 14 (L): CB 44.013 44.013 42.434 1.579 RESID 14 (L): H 8.089 8.089 7.837 0.252 RESID 15 (K): N 121.013 121.013 122.978 -1.965 RESID 15 (K): HA 4.323 4.323 4.356 -0.033 RESID 15 (K): C 174.711 174.711 175.651 -0.940 RESID 15 (K): CA 53.956 53.956 55.339 -1.383 RESID 15 (K): CB 35.171 35.171 33.899 1.272 RESID 15 (K): H 8.548 8.548 8.419 0.129 RESID 16 (A): N 124.835 124.835 123.519 1.316 RESID 16 (A): HA 4.424 4.424 4.791 -0.367 RESID 16 (A): C 176.513 176.513 177.259 -0.746 RESID 16 (A): CA 50.701 50.701 50.596 0.105 RESID 16 (A): CB 19.404 19.404 19.102 0.302 RESID 16 (A): H 8.119 8.119 8.360 -0.241 RESID 17 (C): N 125.963 125.963 122.718 3.245 RESID 17 (C): HA 4.530 4.530 4.225 0.305 RESID 17 (C): C 179.428 179.428 177.115 2.313 RESID 17 (C): CA 59.687 59.687 60.296 -0.609 RESID 17 (C): CB 31.087 31.087 29.766 1.321 RESID 17 (C): H 9.517 9.517 8.160 1.357 RESID 18 (I): N 124.917 124.917 121.693 3.224 RESID 18 (I): HA 4.039 4.039 4.175 -0.136 RESID 18 (I): C 175.825 175.825 175.846 -0.021 RESID 18 (I): CA 62.353 62.353 62.855 -0.502 RESID 18 (I): CB 37.671 37.671 37.291 0.380 RESID 18 (I): H 7.244 7.244 8.521 -1.277 RESID 19 (R): N 124.247 124.247 123.133 1.114 RESID 19 (R): HA 4.235 4.235 4.232 0.003 RESID 19 (R): C 177.413 177.413 176.684 0.729 RESID 19 (R): CA 57.820 57.820 58.459 -0.639 RESID 19 (R): CB 31.496 31.496 30.671 0.825 RESID 19 (R): H 9.392 9.392 8.139 1.253 RESID 20 (C): N 118.959 118.959 114.870 4.089 RESID 20 (C): HA 4.933 4.933 4.865 0.068 RESID 20 (C): C 178.409 178.409 173.529 4.880 RESID 20 (C): CA 58.663 58.663 57.109 1.554 RESID 20 (C): CB 32.067 32.067 29.172 2.895 RESID 20 (C): H 8.541 8.541 7.900 0.641 RESID 21 (N): N 120.450 120.450 119.616 0.834 RESID 21 (N): HA 4.422 4.422 4.452 -0.030 RESID 21 (N): C 174.237 174.237 174.423 -0.186 RESID 21 (N): CA 55.172 55.172 54.035 1.137 RESID 21 (N): CB 38.545 38.545 37.178 1.367 RESID 21 (N): H 8.533 8.533 8.097 0.436 RESID 22 (S): N 119.717 119.717 114.402 5.315 RESID 22 (S): HA 4.643 4.643 4.772 -0.129 RESID 22 (S): CA 58.269 58.269 55.840 2.429 RESID 22 (S): CB 61.998 61.998 65.026 -3.028 RESID 22 (S): H 8.742 8.742 8.029 0.713 RESID 23 (P): HA 4.375 4.375 4.708 -0.333 RESID 23 (P): CA 64.211 64.211 62.946 1.265 RESID 23 (P): CB 31.883 31.883 30.755 1.128 RESID 24 (A): N 126.670 126.670 128.823 -2.153 RESID 24 (A): HA 4.756 4.756 4.862 -0.106 RESID 24 (A): C 176.157 176.157 176.534 -0.377 RESID 24 (A): CA 49.817 49.817 49.850 -0.033 RESID 24 (A): CB 19.920 19.920 21.988 -2.068 RESID 24 (A): H 8.732 8.732 8.694 0.038 RESID 25 (K): N 122.456 122.456 126.235 -3.779 RESID 25 (K): HA 4.260 4.260 4.163 0.097 RESID 25 (K): C 175.612 175.612 175.702 -0.090 RESID 25 (K): CA 56.269 56.269 56.226 0.043 RESID 25 (K): CB 32.912 32.912 31.977 0.935 RESID 25 (K): H 8.045 8.045 8.215 -0.170 RESID 26 (Y): N 128.452 128.452 128.893 -0.441 RESID 26 (Y): HA 5.275 5.275 4.669 0.606 RESID 26 (Y): C 173.550 173.550 175.374 -1.824 RESID 26 (Y): CA 54.572 54.572 57.296 -2.724 RESID 26 (Y): CB 40.463 40.463 39.227 1.236 RESID 26 (Y): H 8.734 8.734 8.194 0.540 RESID 27 (D): N 129.563 129.563 127.521 2.042 RESID 27 (D): HA 4.525 4.525 4.724 -0.199 RESID 27 (D): C 175.920 175.920 176.046 -0.126 RESID 27 (D): CA 51.470 51.470 52.435 -0.965 RESID 27 (D): CB 42.426 42.426 42.244 0.182 RESID 27 (D): H 8.714 8.714 8.889 -0.175 RESID 28 (C): N 122.534 122.534 121.429 1.105 RESID 28 (C): HA 3.753 3.753 4.049 -0.296 RESID 28 (C): C 175.043 175.043 175.602 -0.559 RESID 28 (C): CA 58.504 58.504 59.599 -1.095 RESID 28 (C): CB 26.501 26.501 27.002 -0.501 RESID 28 (C): H 8.226 8.226 8.316 -0.090 RESID 29 (Y): N 123.853 123.853 120.626 3.227 RESID 29 (Y): HA 4.319 4.319 4.180 0.139 RESID 29 (Y): C 177.722 177.722 176.362 1.360 RESID 29 (Y): CA 59.695 59.695 60.992 -1.297 RESID 29 (Y): CB 37.305 37.305 38.804 -1.499 RESID 29 (Y): H 8.206 8.206 7.922 0.284 RESID 30 (L): N 117.184 117.184 115.052 2.132 RESID 30 (L): HA 4.068 4.068 4.626 -0.558 RESID 30 (L): C 177.058 177.058 175.490 1.568 RESID 30 (L): CA 53.970 53.970 54.133 -0.163 RESID 30 (L): CB 42.216 42.216 42.619 -0.403 RESID 30 (L): H 7.681 7.681 7.535 0.146 RESID 31 (Q): N 115.267 115.267 114.776 0.491 RESID 31 (Q): HA 3.551 3.551 4.097 -0.546 RESID 31 (Q): C 173.739 173.739 174.738 -0.999 RESID 31 (Q): CA 57.133 57.133 57.245 -0.112 RESID 31 (Q): CB 25.119 25.119 26.166 -1.047 RESID 31 (Q): H 7.740 7.740 7.876 -0.136 RESID 32 (R): N 120.485 120.485 115.720 4.765 RESID 32 (R): HA 5.053 5.053 5.147 -0.094 RESID 32 (R): C 173.384 173.384 173.714 -0.330 RESID 32 (R): CA 52.928 52.928 53.535 -0.607 RESID 32 (R): CB 36.499 36.499 34.699 1.800 RESID 32 (R): H 7.213 7.213 7.926 -0.713 RESID 33 (A): N 130.237 130.237 122.645 7.592 RESID 33 (A): HA 5.295 5.295 5.300 -0.005 RESID 33 (A): C 174.522 174.522 175.024 -0.502 RESID 33 (A): CA 49.099 49.099 50.320 -1.221 RESID 33 (A): CB 20.309 20.309 22.410 -2.101 RESID 33 (A): H 8.763 8.763 8.780 -0.017 RESID 34 (T): N 114.351 114.351 117.679 -3.328 RESID 34 (T): HA 4.904 4.904 4.742 0.162 RESID 34 (T): C 173.597 173.597 174.507 -0.910 RESID 34 (T): CA 60.450 60.450 60.681 -0.230 RESID 34 (T): CB 70.553 70.553 69.224 1.329 RESID 34 (T): H 8.269 8.269 8.060 0.209 RESID 35 (C): N 133.180 133.180 127.715 5.465 RESID 35 (C): HA 3.909 3.909 4.192 -0.283 RESID 35 (C): C 175.825 175.825 175.324 0.501 RESID 35 (C): CA 61.216 61.216 59.811 1.405 RESID 35 (C): CB 31.563 31.563 27.937 3.626 RESID 35 (C): H 9.133 9.133 8.493 0.640 RESID 36 (K): N 125.753 125.753 128.575 -2.822 RESID 36 (K): HA 4.324 4.324 4.027 0.297 RESID 36 (K): C 176.323 176.323 177.148 -0.825 RESID 36 (K): CA 55.921 55.921 57.511 -1.590 RESID 36 (K): CB 32.422 32.422 32.122 0.300 RESID 36 (K): H 8.343 8.343 8.118 0.225 RESID 37 (R): N 127.726 127.726 121.847 5.879 RESID 37 (R): HA 4.133 4.133 4.228 -0.095 RESID 37 (R): C 177.650 177.650 177.583 0.067 RESID 37 (R): CA 56.595 56.595 56.295 0.300 RESID 37 (R): CB 30.759 30.759 30.159 0.600 RESID 37 (R): H 9.381 9.381 7.566 1.815 RESID 38 (E): N 131.710 131.710 126.232 5.478 RESID 38 (E): HA 3.933 3.933 4.037 -0.104 RESID 38 (E): C 177.342 177.342 178.503 -1.161 RESID 38 (E): CA 58.288 58.288 59.208 -0.920 RESID 38 (E): CB 28.628 28.628 29.518 -0.890 RESID 38 (E): H 9.079 9.079 8.828 0.251 RESID 39 (G): N 112.546 112.546 106.385 6.161 RESID 39 (G): C 173.431 173.431 174.980 -1.549 RESID 39 (G): CA 44.725 44.725 46.375 -1.650 RESID 39 (G): H 8.693 8.693 8.593 0.100 RESID 40 (C): N 123.383 123.383 118.673 4.710 RESID 40 (C): HA 4.492 4.492 4.553 -0.061 RESID 40 (C): C 175.659 175.659 175.381 0.278 RESID 40 (C): CA 59.558 59.558 60.003 -0.445 RESID 40 (C): CB 30.181 30.181 29.755 0.426 RESID 40 (C): H 7.838 7.838 7.795 0.043 RESID 41 (G): N 108.697 108.697 109.781 -1.084 RESID 41 (G): C 174.261 174.261 173.483 0.778 RESID 41 (G): CA 46.283 46.283 46.408 -0.125 RESID 41 (G): H 8.109 8.109 8.368 -0.259 RESID 42 (F): N 124.198 124.198 117.252 6.946 RESID 42 (F): HA 4.579 4.579 4.921 -0.342 RESID 42 (F): C 172.886 172.886 173.769 -0.883 RESID 42 (F): CA 58.164 58.164 54.170 3.994 RESID 42 (F): CB 38.872 38.872 41.339 -2.467 RESID 42 (F): H 8.140 8.140 7.509 0.631 RESID 43 (D): N 129.158 129.158 121.129 8.029 RESID 43 (D): HA 5.377 5.377 4.628 0.749 RESID 43 (D): C 175.493 175.493 175.174 0.319 RESID 43 (D): CA 51.991 51.991 53.316 -1.325 RESID 43 (D): CB 42.089 42.089 42.259 -0.170 RESID 43 (D): H 7.830 7.830 8.534 -0.704 RESID 44 (Y): N 121.015 121.015 116.789 4.226 RESID 44 (Y): HA 5.072 5.072 5.166 -0.094 RESID 44 (Y): C 173.882 173.882 173.538 0.344 RESID 44 (Y): CA 54.551 54.551 56.681 -2.130 RESID 44 (Y): CB 41.061 41.061 39.613 1.448 RESID 44 (Y): H 9.264 9.264 7.691 1.573 RESID 45 (C): N 121.008 121.008 120.983 0.025 RESID 45 (C): HA 5.157 5.157 4.863 0.294 RESID 45 (C): C 178.385 178.385 175.748 2.637 RESID 45 (C): CA 56.934 56.934 59.899 -2.965 RESID 45 (C): CB 31.953 31.953 30.802 1.151 RESID 45 (C): H 8.420 8.420 9.075 -0.655 RESID 46 (T): N 120.657 120.657 119.373 1.284 RESID 46 (T): HA 4.090 4.090 4.320 -0.230 RESID 46 (T): C 174.593 174.593 175.466 -0.873 RESID 46 (T): CA 64.084 64.084 64.125 -0.041 RESID 46 (T): CB 66.577 66.577 68.473 -1.896 RESID 46 (T): H 8.518 8.518 9.031 -0.513 RESID 47 (K): N 124.516 124.516 120.377 4.139 RESID 47 (K): HA 4.377 4.377 4.313 0.064 RESID 47 (K): C 177.319 177.319 177.195 0.124 RESID 47 (K): CA 58.163 58.163 58.914 -0.751 RESID 47 (K): CB 32.753 32.753 32.452 0.301 RESID 47 (K): H 9.452 9.452 8.434 1.018 RESID 48 (C): N 116.543 116.543 115.896 0.647 RESID 48 (C): HA 4.817 4.817 4.743 0.074 RESID 48 (C): C 175.920 175.920 175.076 0.844 RESID 48 (C): CA 57.997 57.997 57.406 0.592 RESID 48 (C): CB 32.109 32.109 28.833 3.276 RESID 48 (C): H 8.244 8.244 8.059 0.185 RESID 49 (L): N 118.590 118.590 119.989 -1.399 RESID 49 (L): HA 4.247 4.247 4.301 -0.054 RESID 49 (L): C 176.916 176.916 176.504 0.412 RESID 49 (L): CA 56.333 56.333 56.035 0.298 RESID 49 (L): CB 36.861 36.861 39.526 -2.664 RESID 49 (L): H 8.181 8.181 8.118 0.063 RESID 50 (C): N 115.484 115.484 117.358 -1.874 RESID 50 (C): HA 4.938 4.938 4.670 0.268 RESID 50 (C): C 173.194 173.194 173.746 -0.552 RESID 50 (C): CA 57.589 57.589 55.990 1.599 RESID 50 (C): CB 30.662 30.662 30.643 0.019 RESID 50 (C): H 8.001 8.001 7.800 0.201 RESID 51 (N): N 116.975 116.975 120.225 -3.250 RESID 51 (N): HA 4.427 4.427 4.874 -0.447 RESID 51 (N): C 174.640 174.640 175.336 -0.696 RESID 51 (N): CA 54.190 54.190 54.790 -0.600 RESID 51 (N): CB 38.421 38.421 38.910 -0.489 RESID 51 (N): H 8.453 8.453 8.627 -0.174 RESID 52 (Y): N 123.645 123.645 124.125 -0.480 RESID 52 (Y): HA 3.628 3.628 4.299 -0.671 RESID 52 (Y): C 173.953 173.953 176.976 -3.023 RESID 52 (Y): CA 61.742 61.742 59.957 1.785 RESID 52 (Y): CB 37.030 37.030 39.595 -2.565 RESID 52 (Y): H 8.903 8.903 7.948 0.955 RESID 53 (H): N 123.135 123.135 118.243 4.892 RESID 53 (H): HA 4.673 4.673 4.664 0.009 RESID 53 (H): C 173.360 173.360 176.337 -2.977 RESID 53 (H): CA 51.116 51.116 57.980 -6.864 RESID 53 (H): CB 29.297 29.297 29.518 -0.221 RESID 53 (H): H 5.918 5.918 8.151 -2.233 RESID 54 (T): N 110.786 110.786 112.924 -2.138 RESID 54 (T): HA 3.786 3.786 4.179 -0.393 RESID 54 (T): C 175.778 175.778 176.897 -1.119 RESID 54 (T): CA 62.088 62.088 65.070 -2.982 RESID 54 (T): CB 68.634 68.634 68.957 -0.323 RESID 54 (T): H 7.632 7.632 8.336 -0.704 RESID 55 (T): N 113.157 113.157 114.967 -1.810 RESID 55 (T): HA 4.656 4.656 4.163 0.493 RESID 55 (T): C 175.209 175.209 174.808 0.401 RESID 55 (T): CA 60.909 60.909 64.583 -3.674 RESID 55 (T): CB 68.720 68.720 69.027 -0.307 RESID 55 (T): H 7.746 7.746 8.385 -0.639 RESID 56 (K): N 122.548 122.548 117.084 5.464 RESID 56 (K): HA 4.247 4.247 4.534 -0.287 RESID 56 (K): C 176.726 176.726 174.189 2.537 RESID 56 (K): CA 56.714 56.714 55.573 1.141 RESID 56 (K): CB 32.279 32.279 34.064 -1.785 RESID 56 (K): H 8.344 8.344 7.564 0.780 RESID 57 (D): N 119.260 119.260 120.071 -0.811 RESID 57 (D): HA 4.684 4.684 4.415 0.269 RESID 57 (D): C 176.323 176.323 176.419 -0.096 RESID 57 (D): CA 53.331 53.331 55.156 -1.825 RESID 57 (D): CB 41.168 41.168 40.238 0.930 RESID 57 (D): H 8.201 8.201 8.450 -0.249 N HA C CA CB H RESID 15 (K): -1.965 -0.033 -0.940 -1.383 1.272 0.129 RESID 16 (A): 1.316 -0.367 -0.746 0.105 0.302 -0.241 RESID 17 (C): 3.245 0.305 2.313 -0.609 1.321 1.357 RESID 18 (I): 3.224 -0.136 -0.021 -0.502 0.380 -1.277 RESID 19 (R): 1.114 0.003 0.729 -0.639 0.825 1.253 RESID 20 (C): 4.089 0.068 4.880 1.554 2.895 0.641 RESID 21 (N): 0.834 -0.030 -0.186 1.137 1.367 0.436 RESID 22 (S): 5.315 -0.129 ----- 2.429 -3.028 0.713 RESID 23 (P): ----- -0.333 ----- 1.265 1.128 ----- RESID 24 (A): -2.153 -0.106 -0.377 -0.033 -2.068 0.038 RESID 25 (K): -3.779 0.097 -0.090 0.043 0.935 -0.170 RESID 26 (Y): -0.441 0.606 -1.824 -2.724 1.236 0.540 RESID 27 (D): 2.042 -0.199 -0.126 -0.965 0.182 -0.175 RESID 28 (C): 1.105 -0.296 -0.559 -1.095 -0.501 -0.090 RESID 29 (Y): 3.227 0.139 1.360 -1.297 -1.499 0.284 RESID 30 (L): 2.132 -0.558 1.568 -0.163 -0.403 0.146 RESID 31 (Q): 0.491 -0.546 -0.999 -0.112 -1.047 -0.136 RESID 32 (R): 4.765 -0.094 -0.330 -0.607 1.800 -0.713 RESID 33 (A): 7.592 -0.005 -0.502 -1.221 -2.101 -0.017 RESID 34 (T): -3.328 0.162 -0.910 -0.230 1.329 0.209 RESID 35 (C): 5.465 -0.283 0.501 1.405 3.626 0.640 RESID 36 (K): -2.822 0.297 -0.825 -1.590 0.300 0.225 RESID 37 (R): 5.879 -0.095 0.067 0.300 0.600 1.815 RESID 38 (E): 5.478 -0.104 -1.161 -0.920 -0.890 0.251 RESID 39 (G): 6.161 ----- -1.549 -1.650 ----- 0.100 RESID 40 (C): 4.710 -0.061 0.278 -0.445 0.426 0.043 RESID 41 (G): -1.084 ----- 0.778 -0.125 ----- -0.259 RESID 42 (F): 6.946 -0.342 -0.883 3.994 -2.467 0.631 RESID 43 (D): 8.029 0.749 0.319 -1.325 -0.170 -0.704 RESID 44 (Y): 4.226 -0.094 0.344 -2.130 1.448 1.573 RESID 45 (C): 0.025 0.294 2.637 -2.965 1.151 -0.655 RESID 46 (T): 1.284 -0.230 -0.873 -0.041 -1.896 -0.513 RESID 47 (K): 4.139 0.064 0.124 -0.751 0.301 1.018 RESID 48 (C): 0.647 0.074 0.844 0.592 3.276 0.185 RESID 49 (L): -1.399 -0.054 0.412 0.298 -2.664 0.063 RESID 50 (C): -1.874 0.268 -0.552 1.599 0.019 0.201 RESID 51 (N): -3.250 -0.447 -0.696 -0.600 -0.489 -0.174 RESID 52 (Y): -0.480 -0.671 -3.023 1.785 -2.565 0.955 RESID 53 (H): 4.892 0.009 -2.977 -6.864 -0.221 -2.233 RESID 54 (T): -2.138 -0.393 -1.119 -2.982 -0.323 -0.704 RESID 55 (T): -1.810 0.493 0.401 -3.674 -0.307 -0.639 RESID 56 (K): 5.464 -0.287 2.537 1.141 -1.785 0.780 RESID 57 (D): -0.811 0.269 -0.096 -1.825 0.930 -0.249 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 43 Average Difference: -1.781 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 46 Average Difference: 0.036 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 42 Average Difference: 0.037 +/- 1.424 ppm DATA CS_STAT_INFO CA RMS: 1.834 ppm Count: 44 Average Difference: 0.499 +/- 1.785 ppm DATA CS_STAT_INFO CB RMS: 1.574 ppm Count: 42 Average Difference: -0.100 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 43 Average Difference: -0.129 +/- 0.743 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 124.130 -0.216 RESID 14 (L): HA 4.914 4.914 4.920 -0.006 RESID 14 (L): C 176.963 176.963 177.587 -0.624 RESID 14 (L): CA 54.055 54.055 54.108 -0.052 RESID 14 (L): CB 44.013 44.013 42.071 1.942 RESID 14 (L): H 8.089 8.089 7.857 0.232 RESID 15 (K): N 121.013 121.013 124.021 -3.008 RESID 15 (K): HA 4.323 4.323 4.449 -0.126 RESID 15 (K): C 174.711 174.711 175.483 -0.772 RESID 15 (K): CA 53.956 53.956 54.372 -0.416 RESID 15 (K): CB 35.171 35.171 33.297 1.873 RESID 15 (K): H 8.548 8.548 8.529 0.019 RESID 16 (A): N 124.835 124.835 121.942 2.893 RESID 16 (A): HA 4.424 4.424 4.899 -0.475 RESID 16 (A): C 176.513 176.513 177.326 -0.813 RESID 16 (A): CA 50.701 50.701 50.412 0.289 RESID 16 (A): CB 19.404 19.404 19.696 -0.292 RESID 16 (A): H 8.119 8.119 8.311 -0.192 RESID 17 (C): N 125.963 125.963 122.950 3.013 RESID 17 (C): HA 4.530 4.530 4.286 0.244 RESID 17 (C): C 179.428 179.428 177.084 2.344 RESID 17 (C): CA 59.687 59.687 59.613 0.074 RESID 17 (C): CB 31.087 31.087 29.518 1.569 RESID 17 (C): H 9.517 9.517 8.637 0.880 RESID 18 (I): N 124.917 124.917 121.610 3.307 RESID 18 (I): HA 4.039 4.039 4.133 -0.094 RESID 18 (I): C 175.825 175.825 175.711 0.114 RESID 18 (I): CA 62.353 62.353 63.011 -0.658 RESID 18 (I): CB 37.671 37.671 37.448 0.223 RESID 18 (I): H 7.244 7.244 8.521 -1.277 RESID 19 (R): N 124.247 124.247 122.435 1.812 RESID 19 (R): HA 4.235 4.235 4.232 0.003 RESID 19 (R): C 177.413 177.413 176.584 0.829 RESID 19 (R): CA 57.820 57.820 58.375 -0.555 RESID 19 (R): CB 31.496 31.496 30.675 0.821 RESID 19 (R): H 9.392 9.392 8.528 0.864 RESID 20 (C): N 118.959 118.959 114.064 4.895 RESID 20 (C): HA 4.933 4.933 4.842 0.091 RESID 20 (C): C 178.409 178.409 173.560 4.849 RESID 20 (C): CA 58.663 58.663 57.346 1.317 RESID 20 (C): CB 32.067 32.067 29.403 2.664 RESID 20 (C): H 8.541 8.541 7.731 0.810 RESID 21 (N): N 120.450 120.450 117.901 2.549 RESID 21 (N): HA 4.422 4.422 4.440 -0.018 RESID 21 (N): C 174.237 174.237 174.673 -0.436 RESID 21 (N): CA 55.172 55.172 54.271 0.901 RESID 21 (N): CB 38.545 38.545 36.782 1.763 RESID 21 (N): H 8.533 8.533 8.315 0.218 RESID 22 (S): N 119.717 119.717 114.521 5.196 RESID 22 (S): HA 4.643 4.643 4.558 0.085 RESID 22 (S): CA 58.269 58.269 56.983 1.286 RESID 22 (S): CB 61.998 61.998 64.662 -2.664 RESID 22 (S): H 8.742 8.742 8.035 0.707 RESID 23 (P): HA 4.375 4.375 4.905 -0.530 RESID 23 (P): CA 64.211 64.211 62.942 1.269 RESID 23 (P): CB 31.883 31.883 31.916 -0.033 RESID 24 (A): N 126.670 126.670 126.443 0.227 RESID 24 (A): HA 4.756 4.756 4.954 -0.198 RESID 24 (A): C 176.157 176.157 175.938 0.219 RESID 24 (A): CA 49.817 49.817 50.117 -0.300 RESID 24 (A): CB 19.920 19.920 22.980 -3.060 RESID 24 (A): H 8.732 8.732 8.388 0.344 RESID 25 (K): N 122.456 122.456 124.734 -2.278 RESID 25 (K): HA 4.260 4.260 4.375 -0.115 RESID 25 (K): C 175.612 175.612 175.062 0.550 RESID 25 (K): CA 56.269 56.269 54.753 1.516 RESID 25 (K): CB 32.912 32.912 32.755 0.157 RESID 25 (K): H 8.045 8.045 8.531 -0.486 RESID 26 (Y): N 128.452 128.452 130.126 -1.674 RESID 26 (Y): HA 5.275 5.275 4.826 0.449 RESID 26 (Y): C 173.550 173.550 175.303 -1.753 RESID 26 (Y): CA 54.572 54.572 56.643 -2.071 RESID 26 (Y): CB 40.463 40.463 39.406 1.057 RESID 26 (Y): H 8.734 8.734 8.527 0.207 RESID 27 (D): N 129.563 129.563 128.855 0.708 RESID 27 (D): HA 4.525 4.525 4.750 -0.226 RESID 27 (D): C 175.920 175.920 176.013 -0.093 RESID 27 (D): CA 51.470 51.470 52.669 -1.199 RESID 27 (D): CB 42.426 42.426 41.776 0.650 RESID 27 (D): H 8.714 8.714 9.065 -0.351 RESID 28 (C): N 122.534 122.534 122.476 0.058 RESID 28 (C): HA 3.753 3.753 4.079 -0.326 RESID 28 (C): C 175.043 175.043 174.932 0.111 RESID 28 (C): CA 58.504 58.504 60.250 -1.746 RESID 28 (C): CB 26.501 26.501 27.726 -1.225 RESID 28 (C): H 8.226 8.226 7.979 0.247 RESID 29 (Y): N 123.853 123.853 119.499 4.354 RESID 29 (Y): HA 4.319 4.319 4.203 0.116 RESID 29 (Y): C 177.722 177.722 176.176 1.546 RESID 29 (Y): CA 59.695 59.695 60.356 -0.661 RESID 29 (Y): CB 37.305 37.305 38.646 -1.341 RESID 29 (Y): H 8.206 8.206 7.617 0.589 RESID 30 (L): N 117.184 117.184 114.924 2.260 RESID 30 (L): HA 4.068 4.068 4.641 -0.573 RESID 30 (L): C 177.058 177.058 175.463 1.595 RESID 30 (L): CA 53.970 53.970 54.101 -0.131 RESID 30 (L): CB 42.216 42.216 42.571 -0.355 RESID 30 (L): H 7.681 7.681 7.587 0.094 RESID 31 (Q): N 115.267 115.267 115.559 -0.292 RESID 31 (Q): HA 3.551 3.551 4.121 -0.570 RESID 31 (Q): C 173.739 173.739 174.706 -0.967 RESID 31 (Q): CA 57.133 57.133 57.255 -0.122 RESID 31 (Q): CB 25.119 25.119 26.058 -0.939 RESID 31 (Q): H 7.740 7.740 8.048 -0.308 RESID 32 (R): N 120.485 120.485 114.778 5.707 RESID 32 (R): HA 5.053 5.053 4.954 0.099 RESID 32 (R): C 173.384 173.384 173.819 -0.435 RESID 32 (R): CA 52.928 52.928 53.679 -0.751 RESID 32 (R): CB 36.499 36.499 34.056 2.443 RESID 32 (R): H 7.213 7.213 7.821 -0.608 RESID 33 (A): N 130.237 130.237 122.292 7.945 RESID 33 (A): HA 5.295 5.295 5.424 -0.129 RESID 33 (A): C 174.522 174.522 175.082 -0.560 RESID 33 (A): CA 49.099 49.099 49.949 -0.850 RESID 33 (A): CB 20.309 20.309 22.415 -2.106 RESID 33 (A): H 8.763 8.763 8.818 -0.055 RESID 34 (T): N 114.351 114.351 116.547 -2.196 RESID 34 (T): HA 4.904 4.904 4.794 0.110 RESID 34 (T): C 173.597 173.597 174.083 -0.486 RESID 34 (T): CA 60.450 60.450 60.387 0.063 RESID 34 (T): CB 70.553 70.553 70.887 -0.334 RESID 34 (T): H 8.269 8.269 8.059 0.210 RESID 35 (C): N 133.180 133.180 127.574 5.606 RESID 35 (C): HA 3.909 3.909 4.284 -0.375 RESID 35 (C): C 175.825 175.825 175.191 0.634 RESID 35 (C): CA 61.216 61.216 60.344 0.872 RESID 35 (C): CB 31.563 31.563 28.165 3.398 RESID 35 (C): H 9.133 9.133 8.552 0.581 RESID 36 (K): N 125.753 125.753 128.281 -2.528 RESID 36 (K): HA 4.324 4.324 4.004 0.320 RESID 36 (K): C 176.323 176.323 176.570 -0.247 RESID 36 (K): CA 55.921 55.921 57.104 -1.183 RESID 36 (K): CB 32.422 32.422 32.246 0.176 RESID 36 (K): H 8.343 8.343 8.344 -0.001 RESID 37 (R): N 127.726 127.726 121.972 5.754 RESID 37 (R): HA 4.133 4.133 4.158 -0.025 RESID 37 (R): C 177.650 177.650 177.274 0.376 RESID 37 (R): CA 56.595 56.595 56.621 -0.026 RESID 37 (R): CB 30.759 30.759 30.924 -0.165 RESID 37 (R): H 9.381 9.381 7.846 1.535 RESID 38 (E): N 131.710 131.710 125.900 5.810 RESID 38 (E): HA 3.933 3.933 4.086 -0.153 RESID 38 (E): C 177.342 177.342 178.682 -1.340 RESID 38 (E): CA 58.288 58.288 59.386 -1.098 RESID 38 (E): CB 28.628 28.628 29.373 -0.745 RESID 38 (E): H 9.079 9.079 8.921 0.158 RESID 39 (G): N 112.546 112.546 107.722 4.824 RESID 39 (G): C 173.431 173.431 174.770 -1.339 RESID 39 (G): CA 44.725 44.725 46.459 -1.734 RESID 39 (G): H 8.693 8.693 8.784 -0.091 RESID 40 (C): N 123.383 123.383 118.996 4.387 RESID 40 (C): HA 4.492 4.492 4.649 -0.157 RESID 40 (C): C 175.659 175.659 175.397 0.262 RESID 40 (C): CA 59.558 59.558 59.800 -0.242 RESID 40 (C): CB 30.181 30.181 30.242 -0.061 RESID 40 (C): H 7.838 7.838 7.587 0.251 RESID 41 (G): N 108.697 108.697 109.818 -1.121 RESID 41 (G): C 174.261 174.261 173.567 0.694 RESID 41 (G): CA 46.283 46.283 46.276 0.007 RESID 41 (G): H 8.109 8.109 8.308 -0.199 RESID 42 (F): N 124.198 124.198 117.366 6.832 RESID 42 (F): HA 4.579 4.579 4.916 -0.337 RESID 42 (F): C 172.886 172.886 173.861 -0.975 RESID 42 (F): CA 58.164 58.164 54.123 4.041 RESID 42 (F): CB 38.872 38.872 41.362 -2.490 RESID 42 (F): H 8.140 8.140 7.503 0.637 RESID 43 (D): N 129.158 129.158 121.349 7.809 RESID 43 (D): HA 5.377 5.377 4.620 0.757 RESID 43 (D): C 175.493 175.493 175.206 0.287 RESID 43 (D): CA 51.991 51.991 53.399 -1.408 RESID 43 (D): CB 42.089 42.089 42.203 -0.113 RESID 43 (D): H 7.830 7.830 8.524 -0.694 RESID 44 (Y): N 121.015 121.015 116.656 4.359 RESID 44 (Y): HA 5.072 5.072 5.217 -0.145 RESID 44 (Y): C 173.882 173.882 174.067 -0.185 RESID 44 (Y): CA 54.551 54.551 56.641 -2.090 RESID 44 (Y): CB 41.061 41.061 39.795 1.266 RESID 44 (Y): H 9.264 9.264 7.809 1.455 RESID 45 (C): N 121.008 121.008 120.394 0.614 RESID 45 (C): HA 5.157 5.157 4.595 0.562 RESID 45 (C): C 178.385 178.385 176.150 2.235 RESID 45 (C): CA 56.934 56.934 61.650 -4.716 RESID 45 (C): CB 31.953 31.953 28.772 3.181 RESID 45 (C): H 8.420 8.420 9.184 -0.764 RESID 46 (T): N 120.657 120.657 117.875 2.782 RESID 46 (T): HA 4.090 4.090 4.219 -0.129 RESID 46 (T): C 174.593 174.593 175.497 -0.904 RESID 46 (T): CA 64.084 64.084 64.495 -0.411 RESID 46 (T): CB 66.577 66.577 68.887 -2.310 RESID 46 (T): H 8.518 8.518 8.665 -0.147 RESID 47 (K): N 124.516 124.516 120.112 4.404 RESID 47 (K): HA 4.377 4.377 4.347 0.030 RESID 47 (K): C 177.319 177.319 177.984 -0.665 RESID 47 (K): CA 58.163 58.163 58.549 -0.386 RESID 47 (K): CB 32.753 32.753 31.722 1.031 RESID 47 (K): H 9.452 9.452 8.250 1.202 RESID 48 (C): N 116.543 116.543 118.459 -1.916 RESID 48 (C): HA 4.817 4.817 4.370 0.448 RESID 48 (C): C 175.920 175.920 174.980 0.940 RESID 48 (C): CA 57.997 57.997 58.875 -0.878 RESID 48 (C): CB 32.109 32.109 27.791 4.318 RESID 48 (C): H 8.244 8.244 8.273 -0.029 RESID 49 (L): N 118.590 118.590 119.696 -1.106 RESID 49 (L): HA 4.247 4.247 4.485 -0.238 RESID 49 (L): C 176.916 176.916 175.800 1.116 RESID 49 (L): CA 56.333 56.333 56.027 0.306 RESID 49 (L): CB 36.861 36.861 40.050 -3.189 RESID 49 (L): H 8.181 8.181 8.116 0.065 RESID 50 (C): N 115.484 115.484 116.881 -1.397 RESID 50 (C): HA 4.938 4.938 4.626 0.312 RESID 50 (C): C 173.194 173.194 174.025 -0.831 RESID 50 (C): CA 57.589 57.589 56.379 1.210 RESID 50 (C): CB 30.662 30.662 31.010 -0.348 RESID 50 (C): H 8.001 8.001 7.867 0.134 RESID 51 (N): N 116.975 116.975 120.296 -3.321 RESID 51 (N): HA 4.427 4.427 4.634 -0.207 RESID 51 (N): C 174.640 174.640 175.042 -0.402 RESID 51 (N): CA 54.190 54.190 54.391 -0.201 RESID 51 (N): CB 38.421 38.421 38.645 -0.224 RESID 51 (N): H 8.453 8.453 8.799 -0.346 RESID 52 (Y): N 123.645 123.645 124.929 -1.284 RESID 52 (Y): HA 3.628 3.628 4.295 -0.667 RESID 52 (Y): C 173.953 173.953 176.384 -2.431 RESID 52 (Y): CA 61.742 61.742 59.440 2.302 RESID 52 (Y): CB 37.030 37.030 38.799 -1.769 RESID 52 (Y): H 8.903 8.903 8.458 0.445 RESID 53 (H): N 123.135 123.135 128.169 -5.034 RESID 53 (H): HA 4.673 4.673 4.571 0.102 RESID 53 (H): C 173.360 173.360 174.860 -1.500 RESID 53 (H): CA 51.116 51.116 57.074 -5.958 RESID 53 (H): CB 29.297 29.297 27.838 1.459 RESID 53 (H): H 5.918 5.918 8.715 -2.797 RESID 54 (T): N 110.786 110.786 118.439 -7.653 RESID 54 (T): HA 3.786 3.786 4.494 -0.708 RESID 54 (T): C 175.778 175.778 175.542 0.236 RESID 54 (T): CA 62.088 62.088 63.732 -1.644 RESID 54 (T): CB 68.634 68.634 69.805 -1.171 RESID 54 (T): H 7.632 7.632 8.360 -0.728 RESID 55 (T): N 113.157 113.157 115.020 -1.863 RESID 55 (T): HA 4.656 4.656 4.564 0.092 RESID 55 (T): C 175.209 175.209 175.027 0.182 RESID 55 (T): CA 60.909 60.909 63.401 -2.493 RESID 55 (T): CB 68.720 68.720 69.691 -0.971 RESID 55 (T): H 7.746 7.746 8.177 -0.431 RESID 56 (K): N 122.548 122.548 121.868 0.680 RESID 56 (K): HA 4.247 4.247 4.265 -0.018 RESID 56 (K): C 176.726 176.726 175.729 0.997 RESID 56 (K): CA 56.714 56.714 56.987 -0.273 RESID 56 (K): CB 32.279 32.279 32.678 -0.399 RESID 56 (K): H 8.344 8.344 8.253 0.091 RESID 57 (D): N 119.260 119.260 117.399 1.861 RESID 57 (D): HA 4.684 4.684 4.308 0.376 RESID 57 (D): C 176.323 176.323 176.044 0.279 RESID 57 (D): CA 53.331 53.331 54.615 -1.284 RESID 57 (D): CB 41.168 41.168 39.293 1.875 RESID 57 (D): H 8.201 8.201 8.060 0.141 N HA C CA CB H RESID 15 (K): -3.008 -0.126 -0.772 -0.416 1.873 0.019 RESID 16 (A): 2.893 -0.475 -0.813 0.289 -0.292 -0.192 RESID 17 (C): 3.013 0.244 2.344 0.074 1.569 0.880 RESID 18 (I): 3.307 -0.094 0.114 -0.658 0.223 -1.277 RESID 19 (R): 1.812 0.003 0.829 -0.555 0.821 0.864 RESID 20 (C): 4.895 0.091 4.849 1.317 2.664 0.810 RESID 21 (N): 2.549 -0.018 -0.436 0.901 1.763 0.218 RESID 22 (S): 5.196 0.085 ----- 1.286 -2.664 0.707 RESID 23 (P): ----- -0.530 ----- 1.269 -0.033 ----- RESID 24 (A): 0.227 -0.198 0.219 -0.300 -3.060 0.344 RESID 25 (K): -2.278 -0.115 0.550 1.516 0.157 -0.486 RESID 26 (Y): -1.674 0.449 -1.753 -2.071 1.057 0.207 RESID 27 (D): 0.708 -0.226 -0.093 -1.199 0.650 -0.351 RESID 28 (C): 0.058 -0.326 0.111 -1.746 -1.225 0.247 RESID 29 (Y): 4.354 0.116 1.546 -0.661 -1.341 0.589 RESID 30 (L): 2.260 -0.573 1.595 -0.131 -0.355 0.094 RESID 31 (Q): -0.292 -0.570 -0.967 -0.122 -0.939 -0.308 RESID 32 (R): 5.707 0.099 -0.435 -0.751 2.443 -0.608 RESID 33 (A): 7.945 -0.129 -0.560 -0.850 -2.106 -0.055 RESID 34 (T): -2.196 0.110 -0.486 0.063 -0.334 0.210 RESID 35 (C): 5.606 -0.375 0.634 0.872 3.398 0.581 RESID 36 (K): -2.528 0.320 -0.247 -1.183 0.176 -0.001 RESID 37 (R): 5.754 -0.025 0.376 -0.026 -0.165 1.535 RESID 38 (E): 5.810 -0.153 -1.340 -1.098 -0.745 0.158 RESID 39 (G): 4.824 ----- -1.339 -1.734 ----- -0.091 RESID 40 (C): 4.387 -0.157 0.262 -0.242 -0.061 0.251 RESID 41 (G): -1.121 ----- 0.694 0.007 ----- -0.199 RESID 42 (F): 6.832 -0.337 -0.975 4.041 -2.490 0.637 RESID 43 (D): 7.809 0.757 0.287 -1.408 -0.113 -0.694 RESID 44 (Y): 4.359 -0.145 -0.185 -2.090 1.266 1.455 RESID 45 (C): 0.614 0.562 2.235 -4.716 3.181 -0.764 RESID 46 (T): 2.782 -0.129 -0.904 -0.411 -2.310 -0.147 RESID 47 (K): 4.404 0.030 -0.665 -0.386 1.031 1.202 RESID 48 (C): -1.916 0.448 0.940 -0.878 4.318 -0.029 RESID 49 (L): -1.106 -0.238 1.116 0.306 -3.189 0.065 RESID 50 (C): -1.397 0.312 -0.831 1.210 -0.348 0.134 RESID 51 (N): -3.321 -0.207 -0.402 -0.201 -0.224 -0.346 RESID 52 (Y): -1.284 -0.667 -2.431 2.302 -1.769 0.445 RESID 53 (H): -5.034 0.102 -1.500 -5.958 1.459 -2.797 RESID 54 (T): -7.653 -0.708 0.236 -1.644 -1.171 -0.728 RESID 55 (T): -1.863 0.092 0.182 -2.493 -0.971 -0.431 RESID 56 (K): 0.680 -0.018 0.997 -0.273 -0.399 0.091 RESID 57 (D): 1.861 0.376 0.279 -1.284 1.875 0.141 DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 43 Average Difference: -1.483 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 46 Average Difference: 0.047 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 42 Average Difference: -0.063 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 44 Average Difference: 0.456 +/- 1.643 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 42 Average Difference: -0.132 +/- 1.778 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 43 Average Difference: -0.061 +/- 0.732 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 122.926 0.988 RESID 14 (L): HA 4.914 4.914 4.847 0.067 RESID 14 (L): C 176.963 176.963 176.870 0.093 RESID 14 (L): CA 54.055 54.055 54.212 -0.157 RESID 14 (L): CB 44.013 44.013 42.810 1.202 RESID 14 (L): H 8.089 8.089 7.867 0.222 RESID 15 (K): N 121.013 121.013 120.609 0.404 RESID 15 (K): HA 4.323 4.323 4.558 -0.235 RESID 15 (K): C 174.711 174.711 175.708 -0.997 RESID 15 (K): CA 53.956 53.956 53.858 0.098 RESID 15 (K): CB 35.171 35.171 34.002 1.169 RESID 15 (K): H 8.548 8.548 8.416 0.132 RESID 16 (A): N 124.835 124.835 122.554 2.281 RESID 16 (A): HA 4.424 4.424 4.721 -0.297 RESID 16 (A): C 176.513 176.513 176.835 -0.322 RESID 16 (A): CA 50.701 50.701 50.550 0.151 RESID 16 (A): CB 19.404 19.404 18.976 0.428 RESID 16 (A): H 8.119 8.119 8.360 -0.241 RESID 17 (C): N 125.963 125.963 122.538 3.425 RESID 17 (C): HA 4.530 4.530 4.220 0.310 RESID 17 (C): C 179.428 179.428 177.081 2.347 RESID 17 (C): CA 59.687 59.687 60.208 -0.521 RESID 17 (C): CB 31.087 31.087 29.764 1.323 RESID 17 (C): H 9.517 9.517 8.128 1.389 RESID 18 (I): N 124.917 124.917 121.714 3.203 RESID 18 (I): HA 4.039 4.039 4.173 -0.134 RESID 18 (I): C 175.825 175.825 175.902 -0.077 RESID 18 (I): CA 62.353 62.353 62.890 -0.537 RESID 18 (I): CB 37.671 37.671 37.328 0.343 RESID 18 (I): H 7.244 7.244 8.515 -1.271 RESID 19 (R): N 124.247 124.247 123.037 1.210 RESID 19 (R): HA 4.235 4.235 4.253 -0.018 RESID 19 (R): C 177.413 177.413 176.630 0.783 RESID 19 (R): CA 57.820 57.820 58.474 -0.654 RESID 19 (R): CB 31.496 31.496 30.775 0.721 RESID 19 (R): H 9.392 9.392 8.180 1.212 RESID 20 (C): N 118.959 118.959 114.935 4.024 RESID 20 (C): HA 4.933 4.933 4.919 0.014 RESID 20 (C): C 178.409 178.409 173.552 4.857 RESID 20 (C): CA 58.663 58.663 56.636 2.027 RESID 20 (C): CB 32.067 32.067 29.270 2.797 RESID 20 (C): H 8.541 8.541 7.704 0.837 RESID 21 (N): N 120.450 120.450 118.791 1.659 RESID 21 (N): HA 4.422 4.422 4.396 0.026 RESID 21 (N): C 174.237 174.237 174.415 -0.178 RESID 21 (N): CA 55.172 55.172 54.045 1.127 RESID 21 (N): CB 38.545 38.545 37.037 1.508 RESID 21 (N): H 8.533 8.533 8.129 0.404 RESID 22 (S): N 119.717 119.717 113.796 5.921 RESID 22 (S): HA 4.643 4.643 4.661 -0.018 RESID 22 (S): CA 58.269 58.269 57.004 1.265 RESID 22 (S): CB 61.998 61.998 64.453 -2.455 RESID 22 (S): H 8.742 8.742 8.238 0.504 RESID 23 (P): HA 4.375 4.375 4.738 -0.363 RESID 23 (P): CA 64.211 64.211 62.945 1.266 RESID 23 (P): CB 31.883 31.883 31.177 0.706 RESID 24 (A): N 126.670 126.670 128.409 -1.739 RESID 24 (A): HA 4.756 4.756 4.560 0.196 RESID 24 (A): C 176.157 176.157 176.964 -0.807 RESID 24 (A): CA 49.817 49.817 49.985 -0.168 RESID 24 (A): CB 19.920 19.920 21.157 -1.237 RESID 24 (A): H 8.732 8.732 8.122 0.610 RESID 25 (K): N 122.456 122.456 126.649 -4.193 RESID 25 (K): HA 4.260 4.260 4.145 0.115 RESID 25 (K): C 175.612 175.612 175.610 0.002 RESID 25 (K): CA 56.269 56.269 56.094 0.175 RESID 25 (K): CB 32.912 32.912 32.107 0.805 RESID 25 (K): H 8.045 8.045 8.342 -0.297 RESID 26 (Y): N 128.452 128.452 129.119 -0.667 RESID 26 (Y): HA 5.275 5.275 4.589 0.686 RESID 26 (Y): C 173.550 173.550 175.255 -1.705 RESID 26 (Y): CA 54.572 54.572 57.316 -2.744 RESID 26 (Y): CB 40.463 40.463 39.083 1.380 RESID 26 (Y): H 8.734 8.734 8.324 0.410 RESID 27 (D): N 129.563 129.563 129.010 0.553 RESID 27 (D): HA 4.525 4.525 4.770 -0.245 RESID 27 (D): C 175.920 175.920 176.372 -0.452 RESID 27 (D): CA 51.470 51.470 52.521 -1.051 RESID 27 (D): CB 42.426 42.426 41.149 1.277 RESID 27 (D): H 8.714 8.714 8.911 -0.197 RESID 28 (C): N 122.534 122.534 120.995 1.539 RESID 28 (C): HA 3.753 3.753 4.040 -0.287 RESID 28 (C): C 175.043 175.043 175.562 -0.519 RESID 28 (C): CA 58.504 58.504 59.725 -1.221 RESID 28 (C): CB 26.501 26.501 27.123 -0.622 RESID 28 (C): H 8.226 8.226 8.157 0.069 RESID 29 (Y): N 123.853 123.853 120.199 3.654 RESID 29 (Y): HA 4.319 4.319 4.176 0.143 RESID 29 (Y): C 177.722 177.722 176.305 1.417 RESID 29 (Y): CA 59.695 59.695 60.924 -1.229 RESID 29 (Y): CB 37.305 37.305 38.814 -1.509 RESID 29 (Y): H 8.206 8.206 7.903 0.303 RESID 30 (L): N 117.184 117.184 114.618 2.566 RESID 30 (L): HA 4.068 4.068 4.631 -0.563 RESID 30 (L): C 177.058 177.058 175.548 1.510 RESID 30 (L): CA 53.970 53.970 54.046 -0.076 RESID 30 (L): CB 42.216 42.216 42.623 -0.407 RESID 30 (L): H 7.681 7.681 7.588 0.093 RESID 31 (Q): N 115.267 115.267 115.829 -0.562 RESID 31 (Q): HA 3.551 3.551 4.060 -0.509 RESID 31 (Q): C 173.739 173.739 174.400 -0.661 RESID 31 (Q): CA 57.133 57.133 57.224 -0.091 RESID 31 (Q): CB 25.119 25.119 26.077 -0.958 RESID 31 (Q): H 7.740 7.740 7.973 -0.233 RESID 32 (R): N 120.485 120.485 115.104 5.381 RESID 32 (R): HA 5.053 5.053 5.254 -0.201 RESID 32 (R): C 173.384 173.384 173.584 -0.200 RESID 32 (R): CA 52.928 52.928 53.656 -0.728 RESID 32 (R): CB 36.499 36.499 34.851 1.648 RESID 32 (R): H 7.213 7.213 7.880 -0.667 RESID 33 (A): N 130.237 130.237 123.251 6.986 RESID 33 (A): HA 5.295 5.295 5.349 -0.054 RESID 33 (A): C 174.522 174.522 175.345 -0.823 RESID 33 (A): CA 49.099 49.099 49.843 -0.744 RESID 33 (A): CB 20.309 20.309 22.124 -1.815 RESID 33 (A): H 8.763 8.763 8.725 0.038 RESID 34 (T): N 114.351 114.351 117.691 -3.340 RESID 34 (T): HA 4.904 4.904 4.878 0.026 RESID 34 (T): C 173.597 173.597 174.705 -1.108 RESID 34 (T): CA 60.450 60.450 60.202 0.248 RESID 34 (T): CB 70.553 70.553 69.759 0.794 RESID 34 (T): H 8.269 8.269 8.141 0.128 RESID 35 (C): N 133.180 133.180 127.570 5.610 RESID 35 (C): HA 3.909 3.909 4.140 -0.231 RESID 35 (C): C 175.825 175.825 174.842 0.983 RESID 35 (C): CA 61.216 61.216 60.339 0.877 RESID 35 (C): CB 31.563 31.563 28.364 3.199 RESID 35 (C): H 9.133 9.133 8.567 0.566 RESID 36 (K): N 125.753 125.753 128.834 -3.081 RESID 36 (K): HA 4.324 4.324 4.337 -0.013 RESID 36 (K): C 176.323 176.323 175.293 1.030 RESID 36 (K): CA 55.921 55.921 55.305 0.616 RESID 36 (K): CB 32.422 32.422 31.633 0.789 RESID 36 (K): H 8.343 8.343 8.091 0.252 RESID 37 (R): N 127.726 127.726 119.786 7.940 RESID 37 (R): HA 4.133 4.133 4.433 -0.300 RESID 37 (R): C 177.650 177.650 177.027 0.623 RESID 37 (R): CA 56.595 56.595 55.451 1.144 RESID 37 (R): CB 30.759 30.759 31.706 -0.947 RESID 37 (R): H 9.381 9.381 7.436 1.945 RESID 38 (E): N 131.710 131.710 124.819 6.891 RESID 38 (E): HA 3.933 3.933 4.237 -0.304 RESID 38 (E): C 177.342 177.342 177.084 0.258 RESID 38 (E): CA 58.288 58.288 58.065 0.223 RESID 38 (E): CB 28.628 28.628 29.563 -0.935 RESID 38 (E): H 9.079 9.079 8.922 0.157 RESID 39 (G): N 112.546 112.546 106.636 5.910 RESID 39 (G): C 173.431 173.431 174.946 -1.515 RESID 39 (G): CA 44.725 44.725 45.257 -0.532 RESID 39 (G): H 8.693 8.693 8.513 0.180 RESID 40 (C): N 123.383 123.383 118.760 4.623 RESID 40 (C): HA 4.492 4.492 4.681 -0.189 RESID 40 (C): C 175.659 175.659 175.110 0.549 RESID 40 (C): CA 59.558 59.558 58.895 0.663 RESID 40 (C): CB 30.181 30.181 30.007 0.174 RESID 40 (C): H 7.838 7.838 7.307 0.531 RESID 41 (G): N 108.697 108.697 109.447 -0.750 RESID 41 (G): C 174.261 174.261 173.651 0.610 RESID 41 (G): CA 46.283 46.283 46.171 0.112 RESID 41 (G): H 8.109 8.109 8.204 -0.095 RESID 42 (F): N 124.198 124.198 116.787 7.411 RESID 42 (F): HA 4.579 4.579 4.919 -0.340 RESID 42 (F): C 172.886 172.886 173.788 -0.902 RESID 42 (F): CA 58.164 58.164 54.542 3.622 RESID 42 (F): CB 38.872 38.872 41.602 -2.730 RESID 42 (F): H 8.140 8.140 7.700 0.440 RESID 43 (D): N 129.158 129.158 120.824 8.334 RESID 43 (D): HA 5.377 5.377 4.674 0.703 RESID 43 (D): C 175.493 175.493 175.114 0.379 RESID 43 (D): CA 51.991 51.991 53.083 -1.092 RESID 43 (D): CB 42.089 42.089 42.222 -0.133 RESID 43 (D): H 7.830 7.830 8.534 -0.704 RESID 44 (Y): N 121.015 121.015 116.007 5.008 RESID 44 (Y): HA 5.072 5.072 5.127 -0.055 RESID 44 (Y): C 173.882 173.882 173.890 -0.008 RESID 44 (Y): CA 54.551 54.551 56.578 -2.027 RESID 44 (Y): CB 41.061 41.061 39.814 1.247 RESID 44 (Y): H 9.264 9.264 7.672 1.592 RESID 45 (C): N 121.008 121.008 122.297 -1.289 RESID 45 (C): HA 5.157 5.157 4.962 0.195 RESID 45 (C): C 178.385 178.385 175.850 2.535 RESID 45 (C): CA 56.934 56.934 59.811 -2.877 RESID 45 (C): CB 31.953 31.953 28.897 3.056 RESID 45 (C): H 8.420 8.420 8.880 -0.460 RESID 46 (T): N 120.657 120.657 120.475 0.182 RESID 46 (T): HA 4.090 4.090 4.325 -0.235 RESID 46 (T): C 174.593 174.593 174.993 -0.400 RESID 46 (T): CA 64.084 64.084 62.686 1.398 RESID 46 (T): CB 66.577 66.577 68.691 -2.114 RESID 46 (T): H 8.518 8.518 8.525 -0.007 RESID 47 (K): N 124.516 124.516 119.919 4.597 RESID 47 (K): HA 4.377 4.377 4.265 0.112 RESID 47 (K): C 177.319 177.319 177.171 0.148 RESID 47 (K): CA 58.163 58.163 58.243 -0.080 RESID 47 (K): CB 32.753 32.753 32.351 0.402 RESID 47 (K): H 9.452 9.452 8.743 0.709 RESID 48 (C): N 116.543 116.543 114.194 2.349 RESID 48 (C): HA 4.817 4.817 4.760 0.057 RESID 48 (C): C 175.920 175.920 174.532 1.388 RESID 48 (C): CA 57.997 57.997 57.174 0.823 RESID 48 (C): CB 32.109 32.109 29.401 2.708 RESID 48 (C): H 8.244 8.244 7.655 0.589 RESID 49 (L): N 118.590 118.590 120.950 -2.360 RESID 49 (L): HA 4.247 4.247 4.294 -0.047 RESID 49 (L): C 176.916 176.916 176.122 0.794 RESID 49 (L): CA 56.333 56.333 55.959 0.374 RESID 49 (L): CB 36.861 36.861 39.234 -2.373 RESID 49 (L): H 8.181 8.181 8.440 -0.259 RESID 50 (C): N 115.484 115.484 117.834 -2.350 RESID 50 (C): HA 4.938 4.938 4.755 0.183 RESID 50 (C): C 173.194 173.194 173.742 -0.548 RESID 50 (C): CA 57.589 57.589 56.461 1.128 RESID 50 (C): CB 30.662 30.662 31.296 -0.634 RESID 50 (C): H 8.001 8.001 8.162 -0.161 RESID 51 (N): N 116.975 116.975 119.386 -2.411 RESID 51 (N): HA 4.427 4.427 4.707 -0.280 RESID 51 (N): C 174.640 174.640 175.347 -0.707 RESID 51 (N): CA 54.190 54.190 54.486 -0.296 RESID 51 (N): CB 38.421 38.421 38.278 0.143 RESID 51 (N): H 8.453 8.453 8.414 0.039 RESID 52 (Y): N 123.645 123.645 125.122 -1.477 RESID 52 (Y): HA 3.628 3.628 4.270 -0.642 RESID 52 (Y): C 173.953 173.953 177.197 -3.244 RESID 52 (Y): CA 61.742 61.742 59.821 1.921 RESID 52 (Y): CB 37.030 37.030 39.677 -2.647 RESID 52 (Y): H 8.903 8.903 7.919 0.984 RESID 53 (H): N 123.135 123.135 118.959 4.176 RESID 53 (H): HA 4.673 4.673 4.557 0.116 RESID 53 (H): C 173.360 173.360 176.343 -2.983 RESID 53 (H): CA 51.116 51.116 57.902 -6.786 RESID 53 (H): CB 29.297 29.297 29.532 -0.235 RESID 53 (H): H 5.918 5.918 8.192 -2.274 RESID 54 (T): N 110.786 110.786 112.621 -1.835 RESID 54 (T): HA 3.786 3.786 4.117 -0.331 RESID 54 (T): C 175.778 175.778 176.950 -1.172 RESID 54 (T): CA 62.088 62.088 65.041 -2.953 RESID 54 (T): CB 68.634 68.634 68.162 0.472 RESID 54 (T): H 7.632 7.632 8.248 -0.616 RESID 55 (T): N 113.157 113.157 115.777 -2.620 RESID 55 (T): HA 4.656 4.656 4.106 0.550 RESID 55 (T): C 175.209 175.209 175.237 -0.028 RESID 55 (T): CA 60.909 60.909 64.242 -3.333 RESID 55 (T): CB 68.720 68.720 69.067 -0.347 RESID 55 (T): H 7.746 7.746 8.356 -0.610 RESID 56 (K): N 122.548 122.548 116.604 5.944 RESID 56 (K): HA 4.247 4.247 4.438 -0.191 RESID 56 (K): C 176.726 176.726 174.067 2.659 RESID 56 (K): CA 56.714 56.714 55.574 1.140 RESID 56 (K): CB 32.279 32.279 34.180 -1.901 RESID 56 (K): H 8.344 8.344 7.658 0.686 RESID 57 (D): N 119.260 119.260 120.854 -1.594 RESID 57 (D): HA 4.684 4.684 4.514 0.170 RESID 57 (D): C 176.323 176.323 177.052 -0.729 RESID 57 (D): CA 53.331 53.331 54.820 -1.489 RESID 57 (D): CB 41.168 41.168 39.884 1.284 RESID 57 (D): H 8.201 8.201 8.463 -0.262 N HA C CA CB H RESID 15 (K): 0.404 -0.235 -0.997 0.098 1.169 0.132 RESID 16 (A): 2.281 -0.297 -0.322 0.151 0.428 -0.241 RESID 17 (C): 3.425 0.310 2.347 -0.521 1.323 1.389 RESID 18 (I): 3.203 -0.134 -0.077 -0.537 0.343 -1.271 RESID 19 (R): 1.210 -0.018 0.783 -0.654 0.721 1.212 RESID 20 (C): 4.024 0.014 4.857 2.027 2.797 0.837 RESID 21 (N): 1.659 0.026 -0.178 1.127 1.508 0.404 RESID 22 (S): 5.921 -0.018 ----- 1.265 -2.455 0.504 RESID 23 (P): ----- -0.363 ----- 1.266 0.706 ----- RESID 24 (A): -1.739 0.196 -0.807 -0.168 -1.237 0.610 RESID 25 (K): -4.193 0.115 0.002 0.175 0.805 -0.297 RESID 26 (Y): -0.667 0.686 -1.705 -2.744 1.380 0.410 RESID 27 (D): 0.553 -0.245 -0.452 -1.051 1.277 -0.197 RESID 28 (C): 1.539 -0.287 -0.519 -1.221 -0.622 0.069 RESID 29 (Y): 3.654 0.143 1.417 -1.229 -1.509 0.303 RESID 30 (L): 2.566 -0.563 1.510 -0.076 -0.407 0.093 RESID 31 (Q): -0.562 -0.509 -0.661 -0.091 -0.958 -0.233 RESID 32 (R): 5.381 -0.201 -0.200 -0.728 1.648 -0.667 RESID 33 (A): 6.986 -0.054 -0.823 -0.744 -1.815 0.038 RESID 34 (T): -3.340 0.026 -1.108 0.248 0.794 0.128 RESID 35 (C): 5.610 -0.231 0.983 0.877 3.199 0.566 RESID 36 (K): -3.081 -0.013 1.030 0.616 0.789 0.252 RESID 37 (R): 7.940 -0.300 0.623 1.144 -0.947 1.945 RESID 38 (E): 6.891 -0.304 0.258 0.223 -0.935 0.157 RESID 39 (G): 5.910 ----- -1.515 -0.532 ----- 0.180 RESID 40 (C): 4.623 -0.189 0.549 0.663 0.174 0.531 RESID 41 (G): -0.750 ----- 0.610 0.112 ----- -0.095 RESID 42 (F): 7.411 -0.340 -0.902 3.622 -2.730 0.440 RESID 43 (D): 8.334 0.703 0.379 -1.092 -0.133 -0.704 RESID 44 (Y): 5.008 -0.055 -0.008 -2.027 1.247 1.592 RESID 45 (C): -1.289 0.195 2.535 -2.877 3.056 -0.460 RESID 46 (T): 0.182 -0.235 -0.400 1.398 -2.114 -0.007 RESID 47 (K): 4.597 0.112 0.148 -0.080 0.402 0.709 RESID 48 (C): 2.349 0.057 1.388 0.823 2.708 0.589 RESID 49 (L): -2.360 -0.047 0.794 0.374 -2.373 -0.259 RESID 50 (C): -2.350 0.183 -0.548 1.128 -0.634 -0.161 RESID 51 (N): -2.411 -0.280 -0.707 -0.296 0.143 0.039 RESID 52 (Y): -1.477 -0.642 -3.244 1.921 -2.647 0.984 RESID 53 (H): 4.176 0.116 -2.983 -6.786 -0.235 -2.274 RESID 54 (T): -1.835 -0.331 -1.172 -2.953 0.472 -0.616 RESID 55 (T): -2.620 0.550 -0.028 -3.333 -0.347 -0.610 RESID 56 (K): 5.944 -0.191 2.659 1.140 -1.901 0.686 RESID 57 (D): -1.594 0.170 -0.729 -1.489 1.284 -0.262 DATA CS_STAT_INFO N RMS: 3.998 ppm Count: 43 Average Difference: -1.919 +/- 3.550 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 46 Average Difference: 0.062 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 42 Average Difference: -0.069 +/- 1.449 ppm DATA CS_STAT_INFO CA RMS: 1.716 ppm Count: 44 Average Difference: 0.250 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 42 Average Difference: -0.133 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 43 Average Difference: -0.155 +/- 0.737 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 123.598 0.316 RESID 14 (L): HA 4.914 4.914 4.537 0.377 RESID 14 (L): C 176.963 176.963 177.437 -0.474 RESID 14 (L): CA 54.055 54.055 54.880 -0.825 RESID 14 (L): CB 44.013 44.013 42.288 1.725 RESID 14 (L): H 8.089 8.089 7.843 0.246 RESID 15 (K): N 121.013 121.013 123.359 -2.346 RESID 15 (K): HA 4.323 4.323 4.449 -0.126 RESID 15 (K): C 174.711 174.711 175.913 -1.202 RESID 15 (K): CA 53.956 53.956 54.334 -0.378 RESID 15 (K): CB 35.171 35.171 33.321 1.850 RESID 15 (K): H 8.548 8.548 8.260 0.288 RESID 16 (A): N 124.835 124.835 122.108 2.727 RESID 16 (A): HA 4.424 4.424 4.728 -0.304 RESID 16 (A): C 176.513 176.513 177.136 -0.623 RESID 16 (A): CA 50.701 50.701 50.468 0.233 RESID 16 (A): CB 19.404 19.404 19.444 -0.040 RESID 16 (A): H 8.119 8.119 8.343 -0.224 RESID 17 (C): N 125.963 125.963 124.133 1.830 RESID 17 (C): HA 4.530 4.530 4.410 0.120 RESID 17 (C): C 179.428 179.428 176.750 2.678 RESID 17 (C): CA 59.687 59.687 60.010 -0.323 RESID 17 (C): CB 31.087 31.087 29.653 1.434 RESID 17 (C): H 9.517 9.517 8.221 1.296 RESID 18 (I): N 124.917 124.917 122.164 2.753 RESID 18 (I): HA 4.039 4.039 4.146 -0.107 RESID 18 (I): C 175.825 175.825 175.660 0.165 RESID 18 (I): CA 62.353 62.353 62.979 -0.626 RESID 18 (I): CB 37.671 37.671 37.407 0.264 RESID 18 (I): H 7.244 7.244 8.698 -1.454 RESID 19 (R): N 124.247 124.247 123.174 1.073 RESID 19 (R): HA 4.235 4.235 4.223 0.012 RESID 19 (R): C 177.413 177.413 176.678 0.735 RESID 19 (R): CA 57.820 57.820 58.454 -0.634 RESID 19 (R): CB 31.496 31.496 30.627 0.869 RESID 19 (R): H 9.392 9.392 8.163 1.229 RESID 20 (C): N 118.959 118.959 114.753 4.206 RESID 20 (C): HA 4.933 4.933 4.824 0.109 RESID 20 (C): C 178.409 178.409 173.579 4.830 RESID 20 (C): CA 58.663 58.663 57.112 1.550 RESID 20 (C): CB 32.067 32.067 28.982 3.085 RESID 20 (C): H 8.541 8.541 7.931 0.610 RESID 21 (N): N 120.450 120.450 119.670 0.780 RESID 21 (N): HA 4.422 4.422 4.468 -0.046 RESID 21 (N): C 174.237 174.237 174.217 0.020 RESID 21 (N): CA 55.172 55.172 53.865 1.307 RESID 21 (N): CB 38.545 38.545 37.768 0.777 RESID 21 (N): H 8.533 8.533 8.067 0.466 RESID 22 (S): N 119.717 119.717 115.074 4.643 RESID 22 (S): HA 4.643 4.643 4.874 -0.231 RESID 22 (S): CA 58.269 58.269 55.605 2.664 RESID 22 (S): CB 61.998 61.998 65.682 -3.684 RESID 22 (S): H 8.742 8.742 8.023 0.719 RESID 23 (P): HA 4.375 4.375 4.734 -0.359 RESID 23 (P): CA 64.211 64.211 62.753 1.458 RESID 23 (P): CB 31.883 31.883 30.657 1.226 RESID 24 (A): N 126.670 126.670 128.536 -1.866 RESID 24 (A): HA 4.756 4.756 4.686 0.070 RESID 24 (A): C 176.157 176.157 176.737 -0.580 RESID 24 (A): CA 49.817 49.817 50.194 -0.377 RESID 24 (A): CB 19.920 19.920 21.177 -1.256 RESID 24 (A): H 8.732 8.732 8.073 0.659 RESID 25 (K): N 122.456 122.456 127.349 -4.893 RESID 25 (K): HA 4.260 4.260 4.036 0.224 RESID 25 (K): C 175.612 175.612 175.152 0.460 RESID 25 (K): CA 56.269 56.269 56.080 0.189 RESID 25 (K): CB 32.912 32.912 32.352 0.560 RESID 25 (K): H 8.045 8.045 8.355 -0.310 RESID 26 (Y): N 128.452 128.452 129.754 -1.302 RESID 26 (Y): HA 5.275 5.275 4.833 0.442 RESID 26 (Y): C 173.550 173.550 175.459 -1.909 RESID 26 (Y): CA 54.572 54.572 56.556 -1.984 RESID 26 (Y): CB 40.463 40.463 39.398 1.065 RESID 26 (Y): H 8.734 8.734 8.198 0.536 RESID 27 (D): N 129.563 129.563 128.812 0.751 RESID 27 (D): HA 4.525 4.525 4.780 -0.255 RESID 27 (D): C 175.920 175.920 176.043 -0.123 RESID 27 (D): CA 51.470 51.470 52.592 -1.122 RESID 27 (D): CB 42.426 42.426 41.517 0.909 RESID 27 (D): H 8.714 8.714 9.052 -0.338 RESID 28 (C): N 122.534 122.534 122.632 -0.098 RESID 28 (C): HA 3.753 3.753 4.068 -0.315 RESID 28 (C): C 175.043 175.043 175.440 -0.397 RESID 28 (C): CA 58.504 58.504 60.246 -1.742 RESID 28 (C): CB 26.501 26.501 27.558 -1.057 RESID 28 (C): H 8.226 8.226 8.051 0.175 RESID 29 (Y): N 123.853 123.853 120.392 3.461 RESID 29 (Y): HA 4.319 4.319 4.215 0.104 RESID 29 (Y): C 177.722 177.722 176.053 1.669 RESID 29 (Y): CA 59.695 59.695 60.578 -0.883 RESID 29 (Y): CB 37.305 37.305 38.639 -1.334 RESID 29 (Y): H 8.206 8.206 7.755 0.451 RESID 30 (L): N 117.184 117.184 115.176 2.008 RESID 30 (L): HA 4.068 4.068 4.647 -0.579 RESID 30 (L): C 177.058 177.058 175.720 1.338 RESID 30 (L): CA 53.970 53.970 54.090 -0.120 RESID 30 (L): CB 42.216 42.216 42.690 -0.474 RESID 30 (L): H 7.681 7.681 7.628 0.053 RESID 31 (Q): N 115.267 115.267 115.951 -0.684 RESID 31 (Q): HA 3.551 3.551 4.103 -0.552 RESID 31 (Q): C 173.739 173.739 174.949 -1.210 RESID 31 (Q): CA 57.133 57.133 57.310 -0.177 RESID 31 (Q): CB 25.119 25.119 25.984 -0.865 RESID 31 (Q): H 7.740 7.740 8.004 -0.264 RESID 32 (R): N 120.485 120.485 115.019 5.466 RESID 32 (R): HA 5.053 5.053 4.917 0.136 RESID 32 (R): C 173.384 173.384 173.723 -0.339 RESID 32 (R): CA 52.928 52.928 53.972 -1.044 RESID 32 (R): CB 36.499 36.499 33.842 2.657 RESID 32 (R): H 7.213 7.213 7.799 -0.586 RESID 33 (A): N 130.237 130.237 122.440 7.797 RESID 33 (A): HA 5.295 5.295 5.385 -0.090 RESID 33 (A): C 174.522 174.522 175.213 -0.691 RESID 33 (A): CA 49.099 49.099 50.045 -0.946 RESID 33 (A): CB 20.309 20.309 22.312 -2.003 RESID 33 (A): H 8.763 8.763 8.796 -0.033 RESID 34 (T): N 114.351 114.351 116.738 -2.387 RESID 34 (T): HA 4.904 4.904 4.779 0.125 RESID 34 (T): C 173.597 173.597 174.319 -0.722 RESID 34 (T): CA 60.450 60.450 60.629 -0.179 RESID 34 (T): CB 70.553 70.553 69.620 0.933 RESID 34 (T): H 8.269 8.269 8.217 0.052 RESID 35 (C): N 133.180 133.180 126.997 6.183 RESID 35 (C): HA 3.909 3.909 4.228 -0.319 RESID 35 (C): C 175.825 175.825 174.385 1.440 RESID 35 (C): CA 61.216 61.216 59.771 1.445 RESID 35 (C): CB 31.563 31.563 27.996 3.567 RESID 35 (C): H 9.133 9.133 8.483 0.650 RESID 36 (K): N 125.753 125.753 129.420 -3.667 RESID 36 (K): HA 4.324 4.324 4.354 -0.030 RESID 36 (K): C 176.323 176.323 175.371 0.952 RESID 36 (K): CA 55.921 55.921 55.039 0.882 RESID 36 (K): CB 32.422 32.422 31.205 1.217 RESID 36 (K): H 8.343 8.343 8.028 0.315 RESID 37 (R): N 127.726 127.726 120.862 6.864 RESID 37 (R): HA 4.133 4.133 4.450 -0.317 RESID 37 (R): C 177.650 177.650 176.795 0.855 RESID 37 (R): CA 56.595 56.595 55.498 1.097 RESID 37 (R): CB 30.759 30.759 31.688 -0.928 RESID 37 (R): H 9.381 9.381 7.272 2.109 RESID 38 (E): N 131.710 131.710 126.205 5.505 RESID 38 (E): HA 3.933 3.933 4.269 -0.336 RESID 38 (E): C 177.342 177.342 176.056 1.286 RESID 38 (E): CA 58.288 58.288 56.162 2.126 RESID 38 (E): CB 28.628 28.628 27.743 0.885 RESID 38 (E): H 9.079 9.079 8.867 0.212 RESID 39 (G): N 112.546 112.546 109.207 3.339 RESID 39 (G): C 173.431 173.431 174.912 -1.481 RESID 39 (G): CA 44.725 44.725 45.829 -1.104 RESID 39 (G): H 8.693 8.693 8.572 0.121 RESID 40 (C): N 123.383 123.383 120.132 3.251 RESID 40 (C): HA 4.492 4.492 4.557 -0.065 RESID 40 (C): C 175.659 175.659 176.072 -0.413 RESID 40 (C): CA 59.558 59.558 60.069 -0.512 RESID 40 (C): CB 30.181 30.181 29.117 1.064 RESID 40 (C): H 7.838 7.838 7.769 0.069 RESID 41 (G): N 108.697 108.697 109.740 -1.043 RESID 41 (G): C 174.261 174.261 173.614 0.647 RESID 41 (G): CA 46.283 46.283 46.241 0.042 RESID 41 (G): H 8.109 8.109 8.309 -0.200 RESID 42 (F): N 124.198 124.198 116.749 7.449 RESID 42 (F): HA 4.579 4.579 4.959 -0.380 RESID 42 (F): C 172.886 172.886 173.774 -0.888 RESID 42 (F): CA 58.164 58.164 54.102 4.062 RESID 42 (F): CB 38.872 38.872 41.152 -2.280 RESID 42 (F): H 8.140 8.140 7.549 0.591 RESID 43 (D): N 129.158 129.158 121.056 8.102 RESID 43 (D): HA 5.377 5.377 4.652 0.725 RESID 43 (D): C 175.493 175.493 175.164 0.329 RESID 43 (D): CA 51.991 51.991 53.431 -1.440 RESID 43 (D): CB 42.089 42.089 42.295 -0.206 RESID 43 (D): H 7.830 7.830 8.541 -0.711 RESID 44 (Y): N 121.015 121.015 117.135 3.880 RESID 44 (Y): HA 5.072 5.072 5.060 0.012 RESID 44 (Y): C 173.882 173.882 173.673 0.209 RESID 44 (Y): CA 54.551 54.551 56.447 -1.896 RESID 44 (Y): CB 41.061 41.061 39.572 1.489 RESID 44 (Y): H 9.264 9.264 7.747 1.517 RESID 45 (C): N 121.008 121.008 121.747 -0.739 RESID 45 (C): HA 5.157 5.157 4.786 0.371 RESID 45 (C): C 178.385 178.385 176.059 2.326 RESID 45 (C): CA 56.934 56.934 59.617 -2.683 RESID 45 (C): CB 31.953 31.953 29.617 2.336 RESID 45 (C): H 8.420 8.420 8.951 -0.531 RESID 46 (T): N 120.657 120.657 119.740 0.917 RESID 46 (T): HA 4.090 4.090 4.194 -0.104 RESID 46 (T): C 174.593 174.593 175.224 -0.631 RESID 46 (T): CA 64.084 64.084 64.236 -0.151 RESID 46 (T): CB 66.577 66.577 68.577 -2.000 RESID 46 (T): H 8.518 8.518 8.692 -0.174 RESID 47 (K): N 124.516 124.516 119.425 5.091 RESID 47 (K): HA 4.377 4.377 4.283 0.094 RESID 47 (K): C 177.319 177.319 177.668 -0.349 RESID 47 (K): CA 58.163 58.163 58.703 -0.540 RESID 47 (K): CB 32.753 32.753 32.581 0.172 RESID 47 (K): H 9.452 9.452 8.110 1.342 RESID 48 (C): N 116.543 116.543 116.205 0.338 RESID 48 (C): HA 4.817 4.817 4.589 0.228 RESID 48 (C): C 175.920 175.920 175.381 0.539 RESID 48 (C): CA 57.997 57.997 59.126 -1.129 RESID 48 (C): CB 32.109 32.109 28.512 3.597 RESID 48 (C): H 8.244 8.244 8.219 0.025 RESID 49 (L): N 118.590 118.590 119.074 -0.484 RESID 49 (L): HA 4.247 4.247 4.380 -0.133 RESID 49 (L): C 176.916 176.916 175.428 1.488 RESID 49 (L): CA 56.333 56.333 56.059 0.274 RESID 49 (L): CB 36.861 36.861 39.164 -2.303 RESID 49 (L): H 8.181 8.181 8.025 0.156 RESID 50 (C): N 115.484 115.484 115.579 -0.095 RESID 50 (C): HA 4.938 4.938 4.682 0.256 RESID 50 (C): C 173.194 173.194 174.344 -1.150 RESID 50 (C): CA 57.589 57.589 55.995 1.594 RESID 50 (C): CB 30.662 30.662 31.059 -0.397 RESID 50 (C): H 8.001 8.001 7.693 0.308 RESID 51 (N): N 116.975 116.975 119.780 -2.805 RESID 51 (N): HA 4.427 4.427 4.673 -0.246 RESID 51 (N): C 174.640 174.640 175.154 -0.514 RESID 51 (N): CA 54.190 54.190 54.477 -0.287 RESID 51 (N): CB 38.421 38.421 38.635 -0.214 RESID 51 (N): H 8.453 8.453 8.708 -0.255 RESID 52 (Y): N 123.645 123.645 125.319 -1.674 RESID 52 (Y): HA 3.628 3.628 4.280 -0.652 RESID 52 (Y): C 173.953 173.953 177.302 -3.349 RESID 52 (Y): CA 61.742 61.742 59.863 1.879 RESID 52 (Y): CB 37.030 37.030 39.506 -2.476 RESID 52 (Y): H 8.903 8.903 8.332 0.571 RESID 53 (H): N 123.135 123.135 119.181 3.954 RESID 53 (H): HA 4.673 4.673 4.289 0.384 RESID 53 (H): C 173.360 173.360 175.992 -2.632 RESID 53 (H): CA 51.116 51.116 58.397 -7.281 RESID 53 (H): CB 29.297 29.297 29.293 0.004 RESID 53 (H): H 5.918 5.918 8.121 -2.203 RESID 54 (T): N 110.786 110.786 110.528 0.258 RESID 54 (T): HA 3.786 3.786 4.205 -0.419 RESID 54 (T): C 175.778 175.778 175.390 0.388 RESID 54 (T): CA 62.088 62.088 64.090 -2.002 RESID 54 (T): CB 68.634 68.634 69.248 -0.614 RESID 54 (T): H 7.632 7.632 8.417 -0.785 RESID 55 (T): N 113.157 113.157 115.485 -2.328 RESID 55 (T): HA 4.656 4.656 4.400 0.256 RESID 55 (T): C 175.209 175.209 174.928 0.281 RESID 55 (T): CA 60.909 60.909 61.281 -0.372 RESID 55 (T): CB 68.720 68.720 69.871 -1.151 RESID 55 (T): H 7.746 7.746 7.560 0.186 RESID 56 (K): N 122.548 122.548 119.349 3.199 RESID 56 (K): HA 4.247 4.247 4.154 0.093 RESID 56 (K): C 176.726 176.726 176.335 0.391 RESID 56 (K): CA 56.714 56.714 58.173 -1.459 RESID 56 (K): CB 32.279 32.279 32.266 0.013 RESID 56 (K): H 8.344 8.344 8.476 -0.132 RESID 57 (D): N 119.260 119.260 115.821 3.439 RESID 57 (D): HA 4.684 4.684 4.680 0.004 RESID 57 (D): C 176.323 176.323 175.127 1.196 RESID 57 (D): CA 53.331 53.331 53.150 0.181 RESID 57 (D): CB 41.168 41.168 42.805 -1.637 RESID 57 (D): H 8.201 8.201 7.970 0.231 N HA C CA CB H RESID 15 (K): -2.346 -0.126 -1.202 -0.378 1.850 0.288 RESID 16 (A): 2.727 -0.304 -0.623 0.233 -0.040 -0.224 RESID 17 (C): 1.830 0.120 2.678 -0.323 1.434 1.296 RESID 18 (I): 2.753 -0.107 0.165 -0.626 0.264 -1.454 RESID 19 (R): 1.073 0.012 0.735 -0.634 0.869 1.229 RESID 20 (C): 4.206 0.109 4.830 1.550 3.085 0.610 RESID 21 (N): 0.780 -0.046 0.020 1.307 0.777 0.466 RESID 22 (S): 4.643 -0.231 ----- 2.664 -3.684 0.719 RESID 23 (P): ----- -0.359 ----- 1.458 1.226 ----- RESID 24 (A): -1.866 0.070 -0.580 -0.377 -1.256 0.659 RESID 25 (K): -4.893 0.224 0.460 0.189 0.560 -0.310 RESID 26 (Y): -1.302 0.442 -1.909 -1.984 1.065 0.536 RESID 27 (D): 0.751 -0.255 -0.123 -1.122 0.909 -0.338 RESID 28 (C): -0.098 -0.315 -0.397 -1.742 -1.057 0.175 RESID 29 (Y): 3.461 0.104 1.669 -0.883 -1.334 0.451 RESID 30 (L): 2.008 -0.579 1.338 -0.120 -0.474 0.053 RESID 31 (Q): -0.684 -0.552 -1.210 -0.177 -0.865 -0.264 RESID 32 (R): 5.466 0.136 -0.339 -1.044 2.657 -0.586 RESID 33 (A): 7.797 -0.090 -0.691 -0.946 -2.003 -0.033 RESID 34 (T): -2.387 0.125 -0.722 -0.179 0.933 0.052 RESID 35 (C): 6.183 -0.319 1.440 1.445 3.567 0.650 RESID 36 (K): -3.667 -0.030 0.952 0.882 1.217 0.315 RESID 37 (R): 6.864 -0.317 0.855 1.097 -0.928 2.109 RESID 38 (E): 5.505 -0.336 1.286 2.126 0.885 0.212 RESID 39 (G): 3.339 ----- -1.481 -1.104 ----- 0.121 RESID 40 (C): 3.251 -0.065 -0.413 -0.512 1.064 0.069 RESID 41 (G): -1.043 ----- 0.647 0.042 ----- -0.200 RESID 42 (F): 7.449 -0.380 -0.888 4.062 -2.280 0.591 RESID 43 (D): 8.102 0.725 0.329 -1.440 -0.206 -0.711 RESID 44 (Y): 3.880 0.012 0.209 -1.896 1.489 1.517 RESID 45 (C): -0.739 0.371 2.326 -2.683 2.336 -0.531 RESID 46 (T): 0.917 -0.104 -0.631 -0.151 -2.000 -0.174 RESID 47 (K): 5.091 0.094 -0.349 -0.540 0.172 1.342 RESID 48 (C): 0.338 0.228 0.539 -1.129 3.597 0.025 RESID 49 (L): -0.484 -0.133 1.488 0.274 -2.303 0.156 RESID 50 (C): -0.095 0.256 -1.150 1.594 -0.397 0.308 RESID 51 (N): -2.805 -0.246 -0.514 -0.287 -0.214 -0.255 RESID 52 (Y): -1.674 -0.652 -3.349 1.879 -2.476 0.571 RESID 53 (H): 3.954 0.384 -2.632 -7.281 0.004 -2.203 RESID 54 (T): 0.258 -0.419 0.388 -2.002 -0.614 -0.785 RESID 55 (T): -2.328 0.256 0.281 -0.372 -1.151 0.186 RESID 56 (K): 3.199 0.093 0.391 -1.459 0.013 -0.132 RESID 57 (D): 3.439 0.004 1.196 0.181 -1.637 0.231 DATA CS_STAT_INFO N RMS: 3.664 ppm Count: 43 Average Difference: -1.702 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 46 Average Difference: 0.041 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.412 ppm Count: 42 Average Difference: -0.108 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 44 Average Difference: 0.255 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 42 Average Difference: -0.161 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 43 Average Difference: -0.162 +/- 0.748 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 14 (L): N 123.914 123.914 122.464 1.450 RESID 14 (L): HA 4.914 4.914 4.656 0.258 RESID 14 (L): C 176.963 176.963 176.409 0.554 RESID 14 (L): CA 54.055 54.055 54.240 -0.185 RESID 14 (L): CB 44.013 44.013 43.585 0.428 RESID 14 (L): H 8.089 8.089 7.782 0.307 RESID 15 (K): N 121.013 121.013 119.521 1.492 RESID 15 (K): HA 4.323 4.323 4.354 -0.031 RESID 15 (K): C 174.711 174.711 175.378 -0.667 RESID 15 (K): CA 53.956 53.956 55.638 -1.682 RESID 15 (K): CB 35.171 35.171 33.774 1.397 RESID 15 (K): H 8.548 8.548 8.304 0.244 RESID 16 (A): N 124.835 124.835 121.662 3.173 RESID 16 (A): HA 4.424 4.424 4.753 -0.329 RESID 16 (A): C 176.513 176.513 177.188 -0.675 RESID 16 (A): CA 50.701 50.701 50.548 0.153 RESID 16 (A): CB 19.404 19.404 18.902 0.502 RESID 16 (A): H 8.119 8.119 8.299 -0.180 RESID 17 (C): N 125.963 125.963 122.755 3.208 RESID 17 (C): HA 4.530 4.530 4.284 0.246 RESID 17 (C): C 179.428 179.428 176.953 2.475 RESID 17 (C): CA 59.687 59.687 60.017 -0.330 RESID 17 (C): CB 31.087 31.087 29.663 1.424 RESID 17 (C): H 9.517 9.517 8.516 1.001 RESID 18 (I): N 124.917 124.917 121.660 3.257 RESID 18 (I): HA 4.039 4.039 4.161 -0.122 RESID 18 (I): C 175.825 175.825 175.968 -0.143 RESID 18 (I): CA 62.353 62.353 62.771 -0.418 RESID 18 (I): CB 37.671 37.671 37.692 -0.021 RESID 18 (I): H 7.244 7.244 8.436 -1.192 RESID 19 (R): N 124.247 124.247 121.871 2.376 RESID 19 (R): HA 4.235 4.235 4.196 0.039 RESID 19 (R): C 177.413 177.413 176.416 0.997 RESID 19 (R): CA 57.820 57.820 58.429 -0.609 RESID 19 (R): CB 31.496 31.496 30.705 0.791 RESID 19 (R): H 9.392 9.392 8.276 1.116 RESID 20 (C): N 118.959 118.959 114.365 4.594 RESID 20 (C): HA 4.933 4.933 4.890 0.043 RESID 20 (C): C 178.409 178.409 173.667 4.742 RESID 20 (C): CA 58.663 58.663 57.168 1.495 RESID 20 (C): CB 32.067 32.067 29.644 2.423 RESID 20 (C): H 8.541 8.541 7.775 0.766 RESID 21 (N): N 120.450 120.450 119.238 1.212 RESID 21 (N): HA 4.422 4.422 4.474 -0.052 RESID 21 (N): C 174.237 174.237 174.585 -0.348 RESID 21 (N): CA 55.172 55.172 54.328 0.844 RESID 21 (N): CB 38.545 38.545 37.003 1.542 RESID 21 (N): H 8.533 8.533 8.200 0.333 RESID 22 (S): N 119.717 119.717 114.118 5.599 RESID 22 (S): HA 4.643 4.643 4.699 -0.056 RESID 22 (S): CA 58.269 58.269 56.897 1.373 RESID 22 (S): CB 61.998 61.998 64.259 -2.261 RESID 22 (S): H 8.742 8.742 8.266 0.476 RESID 23 (P): HA 4.375 4.375 4.923 -0.548 RESID 23 (P): CA 64.211 64.211 62.788 1.423 RESID 23 (P): CB 31.883 31.883 31.808 0.075 RESID 24 (A): N 126.670 126.670 126.607 0.063 RESID 24 (A): HA 4.756 4.756 4.665 0.090 RESID 24 (A): C 176.157 176.157 176.071 0.086 RESID 24 (A): CA 49.817 49.817 50.231 -0.414 RESID 24 (A): CB 19.920 19.920 22.386 -2.466 RESID 24 (A): H 8.732 8.732 8.138 0.594 RESID 25 (K): N 122.456 122.456 126.595 -4.139 RESID 25 (K): HA 4.260 4.260 4.024 0.235 RESID 25 (K): C 175.612 175.612 175.168 0.444 RESID 25 (K): CA 56.269 56.269 56.106 0.163 RESID 25 (K): CB 32.912 32.912 32.118 0.794 RESID 25 (K): H 8.045 8.045 8.309 -0.264 RESID 26 (Y): N 128.452 128.452 129.346 -0.894 RESID 26 (Y): HA 5.275 5.275 4.858 0.417 RESID 26 (Y): C 173.550 173.550 175.375 -1.825 RESID 26 (Y): CA 54.572 54.572 56.915 -2.343 RESID 26 (Y): CB 40.463 40.463 39.840 0.624 RESID 26 (Y): H 8.734 8.734 8.036 0.698 RESID 27 (D): N 129.563 129.563 128.439 1.124 RESID 27 (D): HA 4.525 4.525 4.725 -0.200 RESID 27 (D): C 175.920 175.920 175.953 -0.033 RESID 27 (D): CA 51.470 51.470 52.736 -1.266 RESID 27 (D): CB 42.426 42.426 41.904 0.522 RESID 27 (D): H 8.714 8.714 8.794 -0.080 RESID 28 (C): N 122.534 122.534 122.178 0.356 RESID 28 (C): HA 3.753 3.753 4.058 -0.305 RESID 28 (C): C 175.043 175.043 175.458 -0.415 RESID 28 (C): CA 58.504 58.504 59.594 -1.090 RESID 28 (C): CB 26.501 26.501 27.241 -0.740 RESID 28 (C): H 8.226 8.226 8.152 0.074 RESID 29 (Y): N 123.853 123.853 119.760 4.093 RESID 29 (Y): HA 4.319 4.319 4.167 0.152 RESID 29 (Y): C 177.722 177.722 176.310 1.412 RESID 29 (Y): CA 59.695 59.695 60.903 -1.208 RESID 29 (Y): CB 37.305 37.305 38.748 -1.443 RESID 29 (Y): H 8.206 8.206 7.906 0.300 RESID 30 (L): N 117.184 117.184 114.820 2.364 RESID 30 (L): HA 4.068 4.068 4.645 -0.577 RESID 30 (L): C 177.058 177.058 175.507 1.551 RESID 30 (L): CA 53.970 53.970 54.037 -0.067 RESID 30 (L): CB 42.216 42.216 42.540 -0.324 RESID 30 (L): H 7.681 7.681 7.541 0.140 RESID 31 (Q): N 115.267 115.267 115.126 0.141 RESID 31 (Q): HA 3.551 3.551 4.088 -0.537 RESID 31 (Q): C 173.739 173.739 174.706 -0.967 RESID 31 (Q): CA 57.133 57.133 57.230 -0.097 RESID 31 (Q): CB 25.119 25.119 26.149 -1.030 RESID 31 (Q): H 7.740 7.740 7.946 -0.206 RESID 32 (R): N 120.485 120.485 115.396 5.089 RESID 32 (R): HA 5.053 5.053 5.022 0.031 RESID 32 (R): C 173.384 173.384 173.809 -0.425 RESID 32 (R): CA 52.928 52.928 53.500 -0.572 RESID 32 (R): CB 36.499 36.499 34.259 2.240 RESID 32 (R): H 7.213 7.213 7.791 -0.578 RESID 33 (A): N 130.237 130.237 122.593 7.644 RESID 33 (A): HA 5.295 5.295 5.328 -0.033 RESID 33 (A): C 174.522 174.522 174.978 -0.456 RESID 33 (A): CA 49.099 49.099 50.379 -1.280 RESID 33 (A): CB 20.309 20.309 22.539 -2.230 RESID 33 (A): H 8.763 8.763 8.761 0.002 RESID 34 (T): N 114.351 114.351 117.917 -3.566 RESID 34 (T): HA 4.904 4.904 5.041 -0.137 RESID 34 (T): C 173.597 173.597 174.226 -0.629 RESID 34 (T): CA 60.450 60.450 60.756 -0.306 RESID 34 (T): CB 70.553 70.553 69.863 0.690 RESID 34 (T): H 8.269 8.269 8.021 0.248 RESID 35 (C): N 133.180 133.180 126.150 7.030 RESID 35 (C): HA 3.909 3.909 4.167 -0.258 RESID 35 (C): C 175.825 175.825 175.469 0.356 RESID 35 (C): CA 61.216 61.216 60.534 0.682 RESID 35 (C): CB 31.563 31.563 29.500 2.063 RESID 35 (C): H 9.133 9.133 8.338 0.795 RESID 36 (K): N 125.753 125.753 126.306 -0.553 RESID 36 (K): HA 4.324 4.324 4.412 -0.088 RESID 36 (K): C 176.323 176.323 176.590 -0.267 RESID 36 (K): CA 55.921 55.921 55.192 0.729 RESID 36 (K): CB 32.422 32.422 32.391 0.031 RESID 36 (K): H 8.343 8.343 8.152 0.191 RESID 37 (R): N 127.726 127.726 121.958 5.768 RESID 37 (R): HA 4.133 4.133 4.089 0.044 RESID 37 (R): C 177.650 177.650 177.728 -0.078 RESID 37 (R): CA 56.595 56.595 57.139 -0.543 RESID 37 (R): CB 30.759 30.759 30.925 -0.166 RESID 37 (R): H 9.381 9.381 7.534 1.847 RESID 38 (E): N 131.710 131.710 124.384 7.326 RESID 38 (E): HA 3.933 3.933 4.396 -0.463 RESID 38 (E): C 177.342 177.342 177.188 0.154 RESID 38 (E): CA 58.288 58.288 57.811 0.477 RESID 38 (E): CB 28.628 28.628 29.284 -0.656 RESID 38 (E): H 9.079 9.079 8.879 0.200 RESID 39 (G): N 112.546 112.546 106.458 6.088 RESID 39 (G): C 173.431 173.431 174.182 -0.751 RESID 39 (G): CA 44.725 44.725 44.760 -0.035 RESID 39 (G): H 8.693 8.693 8.432 0.261 RESID 40 (C): N 123.383 123.383 118.289 5.094 RESID 40 (C): HA 4.492 4.492 4.714 -0.222 RESID 40 (C): C 175.659 175.659 174.849 0.810 RESID 40 (C): CA 59.558 59.558 59.521 0.037 RESID 40 (C): CB 30.181 30.181 30.599 -0.418 RESID 40 (C): H 7.838 7.838 7.492 0.346 RESID 41 (G): N 108.697 108.697 110.472 -1.775 RESID 41 (G): C 174.261 174.261 173.463 0.798 RESID 41 (G): CA 46.283 46.283 46.461 -0.178 RESID 41 (G): H 8.109 8.109 8.382 -0.273 RESID 42 (F): N 124.198 124.198 116.029 8.169 RESID 42 (F): HA 4.579 4.579 4.915 -0.336 RESID 42 (F): C 172.886 172.886 173.628 -0.742 RESID 42 (F): CA 58.164 58.164 54.490 3.674 RESID 42 (F): CB 38.872 38.872 40.865 -1.993 RESID 42 (F): H 8.140 8.140 7.825 0.315 RESID 43 (D): N 129.158 129.158 122.197 6.961 RESID 43 (D): HA 5.377 5.377 5.089 0.288 RESID 43 (D): C 175.493 175.493 175.479 0.014 RESID 43 (D): CA 51.991 51.991 54.489 -2.498 RESID 43 (D): CB 42.089 42.089 43.103 -1.014 RESID 43 (D): H 7.830 7.830 8.627 -0.797 RESID 44 (Y): N 121.015 121.015 118.531 2.484 RESID 44 (Y): HA 5.072 5.072 5.271 -0.199 RESID 44 (Y): C 173.882 173.882 173.792 0.090 RESID 44 (Y): CA 54.551 54.551 56.399 -1.848 RESID 44 (Y): CB 41.061 41.061 40.222 0.839 RESID 44 (Y): H 9.264 9.264 8.631 0.633 RESID 45 (C): N 121.008 121.008 122.113 -1.105 RESID 45 (C): HA 5.157 5.157 4.840 0.317 RESID 45 (C): C 178.385 178.385 176.099 2.286 RESID 45 (C): CA 56.934 56.934 60.863 -3.929 RESID 45 (C): CB 31.953 31.953 29.880 2.073 RESID 45 (C): H 8.420 8.420 8.942 -0.522 RESID 46 (T): N 120.657 120.657 119.388 1.269 RESID 46 (T): HA 4.090 4.090 4.336 -0.246 RESID 46 (T): C 174.593 174.593 175.720 -1.127 RESID 46 (T): CA 64.084 64.084 64.105 -0.021 RESID 46 (T): CB 66.577 66.577 68.627 -2.050 RESID 46 (T): H 8.518 8.518 8.814 -0.296 RESID 47 (K): N 124.516 124.516 120.071 4.445 RESID 47 (K): HA 4.377 4.377 4.322 0.055 RESID 47 (K): C 177.319 177.319 177.402 -0.083 RESID 47 (K): CA 58.163 58.163 58.599 -0.436 RESID 47 (K): CB 32.753 32.753 32.471 0.282 RESID 47 (K): H 9.452 9.452 8.425 1.027 RESID 48 (C): N 116.543 116.543 116.100 0.443 RESID 48 (C): HA 4.817 4.817 4.696 0.121 RESID 48 (C): C 175.920 175.920 175.133 0.787 RESID 48 (C): CA 57.997 57.997 58.529 -0.532 RESID 48 (C): CB 32.109 32.109 29.183 2.926 RESID 48 (C): H 8.244 8.244 8.121 0.123 RESID 49 (L): N 118.590 118.590 120.812 -2.222 RESID 49 (L): HA 4.247 4.247 4.293 -0.046 RESID 49 (L): C 176.916 176.916 176.301 0.615 RESID 49 (L): CA 56.333 56.333 55.952 0.382 RESID 49 (L): CB 36.861 36.861 39.237 -2.376 RESID 49 (L): H 8.181 8.181 8.142 0.039 RESID 50 (C): N 115.484 115.484 116.645 -1.161 RESID 50 (C): HA 4.938 4.938 4.650 0.288 RESID 50 (C): C 173.194 173.194 173.786 -0.592 RESID 50 (C): CA 57.589 57.589 56.740 0.849 RESID 50 (C): CB 30.662 30.662 31.405 -0.743 RESID 50 (C): H 8.001 8.001 7.733 0.268 RESID 51 (N): N 116.975 116.975 120.027 -3.052 RESID 51 (N): HA 4.427 4.427 4.701 -0.274 RESID 51 (N): C 174.640 174.640 174.987 -0.347 RESID 51 (N): CA 54.190 54.190 54.716 -0.526 RESID 51 (N): CB 38.421 38.421 38.769 -0.348 RESID 51 (N): H 8.453 8.453 8.688 -0.235 RESID 52 (Y): N 123.645 123.645 125.703 -2.058 RESID 52 (Y): HA 3.628 3.628 4.306 -0.678 RESID 52 (Y): C 173.953 173.953 176.344 -2.391 RESID 52 (Y): CA 61.742 61.742 59.382 2.360 RESID 52 (Y): CB 37.030 37.030 39.631 -2.601 RESID 52 (Y): H 8.903 8.903 7.862 1.041 RESID 53 (H): N 123.135 123.135 124.401 -1.266 RESID 53 (H): HA 4.673 4.673 4.503 0.170 RESID 53 (H): C 173.360 173.360 174.642 -1.282 RESID 53 (H): CA 51.116 51.116 56.953 -5.837 RESID 53 (H): CB 29.297 29.297 27.516 1.781 RESID 53 (H): H 5.918 5.918 8.048 -2.130 RESID 54 (T): N 110.786 110.786 116.267 -5.481 RESID 54 (T): HA 3.786 3.786 4.551 -0.765 RESID 54 (T): C 175.778 175.778 176.471 -0.693 RESID 54 (T): CA 62.088 62.088 63.042 -0.954 RESID 54 (T): CB 68.634 68.634 69.329 -0.694 RESID 54 (T): H 7.632 7.632 8.260 -0.628 RESID 55 (T): N 113.157 113.157 115.401 -2.244 RESID 55 (T): HA 4.656 4.656 4.141 0.515 RESID 55 (T): C 175.209 175.209 175.849 -0.640 RESID 55 (T): CA 60.909 60.909 64.777 -3.868 RESID 55 (T): CB 68.720 68.720 68.935 -0.215 RESID 55 (T): H 7.746 7.746 8.605 -0.859 RESID 56 (K): N 122.548 122.548 118.609 3.939 RESID 56 (K): HA 4.247 4.247 4.578 -0.331 RESID 56 (K): C 176.726 176.726 175.691 1.035 RESID 56 (K): CA 56.714 56.714 56.222 0.492 RESID 56 (K): CB 32.279 32.279 34.251 -1.972 RESID 56 (K): H 8.344 8.344 8.439 -0.095 RESID 57 (D): N 119.260 119.260 117.708 1.552 RESID 57 (D): HA 4.684 4.684 4.927 -0.243 RESID 57 (D): C 176.323 176.323 175.129 1.194 RESID 57 (D): CA 53.331 53.331 53.367 -0.036 RESID 57 (D): CB 41.168 41.168 42.836 -1.668 RESID 57 (D): H 8.201 8.201 8.231 -0.030 N HA C CA CB H RESID 15 (K): 1.492 -0.031 -0.667 -1.682 1.397 0.244 RESID 16 (A): 3.173 -0.329 -0.675 0.153 0.502 -0.180 RESID 17 (C): 3.208 0.246 2.475 -0.330 1.424 1.001 RESID 18 (I): 3.257 -0.122 -0.143 -0.418 -0.021 -1.192 RESID 19 (R): 2.376 0.039 0.997 -0.609 0.791 1.116 RESID 20 (C): 4.594 0.043 4.742 1.495 2.423 0.766 RESID 21 (N): 1.212 -0.052 -0.348 0.844 1.542 0.333 RESID 22 (S): 5.599 -0.056 ----- 1.373 -2.261 0.476 RESID 23 (P): ----- -0.548 ----- 1.423 0.075 ----- RESID 24 (A): 0.063 0.090 0.086 -0.414 -2.466 0.594 RESID 25 (K): -4.139 0.235 0.444 0.163 0.794 -0.264 RESID 26 (Y): -0.894 0.417 -1.825 -2.343 0.624 0.698 RESID 27 (D): 1.124 -0.200 -0.033 -1.266 0.522 -0.080 RESID 28 (C): 0.356 -0.305 -0.415 -1.090 -0.740 0.074 RESID 29 (Y): 4.093 0.152 1.412 -1.208 -1.443 0.300 RESID 30 (L): 2.364 -0.577 1.551 -0.067 -0.324 0.140 RESID 31 (Q): 0.141 -0.537 -0.967 -0.097 -1.030 -0.206 RESID 32 (R): 5.089 0.031 -0.425 -0.572 2.240 -0.578 RESID 33 (A): 7.644 -0.033 -0.456 -1.280 -2.230 0.002 RESID 34 (T): -3.566 -0.137 -0.629 -0.306 0.690 0.248 RESID 35 (C): 7.030 -0.258 0.356 0.682 2.063 0.795 RESID 36 (K): -0.553 -0.088 -0.267 0.729 0.031 0.191 RESID 37 (R): 5.768 0.044 -0.078 -0.543 -0.166 1.847 RESID 38 (E): 7.326 -0.463 0.154 0.477 -0.656 0.200 RESID 39 (G): 6.088 ----- -0.751 -0.035 ----- 0.261 RESID 40 (C): 5.094 -0.222 0.810 0.037 -0.418 0.346 RESID 41 (G): -1.775 ----- 0.798 -0.178 ----- -0.273 RESID 42 (F): 8.169 -0.336 -0.742 3.674 -1.993 0.315 RESID 43 (D): 6.961 0.288 0.014 -2.498 -1.014 -0.797 RESID 44 (Y): 2.484 -0.199 0.090 -1.848 0.839 0.633 RESID 45 (C): -1.105 0.317 2.286 -3.929 2.073 -0.522 RESID 46 (T): 1.269 -0.246 -1.127 -0.021 -2.050 -0.296 RESID 47 (K): 4.445 0.055 -0.083 -0.436 0.282 1.027 RESID 48 (C): 0.443 0.121 0.787 -0.532 2.926 0.123 RESID 49 (L): -2.222 -0.046 0.615 0.382 -2.376 0.039 RESID 50 (C): -1.161 0.288 -0.592 0.849 -0.743 0.268 RESID 51 (N): -3.052 -0.274 -0.347 -0.526 -0.348 -0.235 RESID 52 (Y): -2.058 -0.678 -2.391 2.360 -2.601 1.041 RESID 53 (H): -1.266 0.170 -1.282 -5.837 1.781 -2.130 RESID 54 (T): -5.481 -0.765 -0.693 -0.954 -0.694 -0.628 RESID 55 (T): -2.244 0.515 -0.640 -3.868 -0.215 -0.859 RESID 56 (K): 3.939 -0.331 1.035 0.492 -1.972 -0.095 RESID 57 (D): 1.552 -0.243 1.194 -0.036 -1.668 -0.030 DATA CS_STAT_INFO N RMS: 3.903 ppm Count: 43 Average Difference: -1.821 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 46 Average Difference: 0.096 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 42 Average Difference: -0.115 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.651 ppm Count: 44 Average Difference: 0.409 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 42 Average Difference: 0.095 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 43 Average Difference: -0.117 +/- 0.681 ppm