For BMRB entry 19174: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.096 3.304 RESID 2 (A): CA 52.536 52.536 53.432 -0.896 RESID 2 (A): CB 19.031 19.031 19.070 -0.038 RESID 2 (A): H 8.593 8.593 8.073 0.520 RESID 3 (E): N 120.977 120.977 119.568 1.409 RESID 3 (E): CA 56.295 56.295 55.832 0.463 RESID 3 (E): CB 29.939 29.939 30.732 -0.793 RESID 3 (E): H 8.301 8.301 8.284 0.017 RESID 4 (A): N 125.568 125.568 126.064 -0.496 RESID 4 (A): CA 52.509 52.509 51.588 0.921 RESID 4 (A): CB 19.084 19.084 20.696 -1.612 RESID 4 (A): H 8.229 8.229 8.086 0.143 RESID 5 (H): N 117.815 117.815 119.578 -1.763 RESID 5 (H): CA 55.157 55.157 55.748 -0.591 RESID 5 (H): CB 28.827 28.827 32.031 -3.204 RESID 5 (H): H 8.363 8.363 8.382 -0.019 RESID 6 (Q): N 121.556 121.556 123.133 -1.577 RESID 6 (Q): CA 55.739 55.739 57.254 -1.515 RESID 6 (Q): CB 29.409 29.409 29.407 0.002 RESID 6 (Q): H 8.289 8.289 8.852 -0.563 RESID 7 (A): N 126.411 126.411 118.285 8.126 RESID 7 (A): CA 52.404 52.404 51.392 1.012 RESID 7 (A): CB 18.978 18.978 20.176 -1.198 RESID 7 (A): H 8.311 8.311 7.607 0.704 RESID 8 (V): N 119.771 119.771 120.165 -0.394 RESID 8 (V): CA 62.491 62.491 63.608 -1.117 RESID 8 (V): CB 32.586 32.586 31.815 0.771 RESID 8 (V): H 8.018 8.018 8.253 -0.235 RESID 9 (G): N 112.108 112.108 105.132 6.976 RESID 9 (G): CA 45.044 45.044 44.732 0.312 RESID 9 (G): H 8.243 8.243 7.619 0.624 RESID 10 (F): N 120.842 120.842 118.247 2.595 RESID 10 (F): CA 57.725 57.725 57.447 0.278 RESID 10 (F): CB 39.628 39.628 41.801 -2.173 RESID 10 (F): H 7.983 7.983 8.173 -0.190 RESID 11 (R): N 125.277 125.277 124.124 1.153 RESID 11 (R): CA 53.410 53.410 55.440 -2.030 RESID 11 (R): CB 30.574 30.574 29.824 0.750 RESID 11 (R): H 8.016 8.016 8.566 -0.550 RESID 13 (S): N 115.938 115.938 118.339 -2.401 RESID 13 (S): CA 58.043 58.043 60.941 -2.898 RESID 13 (S): CB 63.774 63.774 62.534 1.240 RESID 13 (S): H 8.197 8.197 8.619 -0.422 RESID 14 (L): N 124.186 124.186 120.911 3.275 RESID 14 (L): CA 55.422 55.422 56.951 -1.529 RESID 14 (L): CB 42.329 42.329 41.756 0.573 RESID 14 (L): H 8.256 8.256 7.851 0.405 RESID 15 (T): N 112.858 112.858 108.653 4.205 RESID 15 (T): CA 61.379 61.379 63.635 -2.256 RESID 15 (T): CB 69.810 69.810 68.969 0.841 RESID 15 (T): H 7.913 7.913 7.318 0.595 RESID 16 (S): N 117.578 117.578 118.005 -0.427 RESID 16 (S): CA 58.678 58.678 59.138 -0.459 RESID 16 (S): CB 63.668 63.668 64.042 -0.374 RESID 16 (S): H 8.154 8.154 7.546 0.608 RESID 17 (D): N 122.030 122.030 123.743 -1.713 RESID 17 (D): CA 54.680 54.680 53.862 0.818 RESID 17 (D): CB 40.899 40.899 40.945 -0.046 RESID 17 (D): H 8.263 8.263 8.391 -0.128 RESID 18 (G): N 108.815 108.815 110.617 -1.802 RESID 18 (G): CA 45.758 45.758 45.666 0.092 RESID 18 (G): H 8.239 8.239 8.557 -0.318 RESID 19 (A): N 123.128 123.128 122.271 0.857 RESID 19 (A): CA 53.164 53.164 51.699 1.466 RESID 19 (A): CB 19.084 19.084 19.724 -0.640 RESID 19 (A): H 8.001 8.001 7.809 0.192 RESID 20 (E): N 117.663 117.663 119.521 -1.858 RESID 20 (E): CA 57.275 57.275 57.467 -0.191 RESID 20 (E): CB 29.250 29.250 29.881 -0.631 RESID 20 (E): H 8.231 8.231 8.381 -0.150 RESID 21 (V): N 119.044 119.044 114.488 4.556 RESID 21 (V): CA 62.755 62.755 61.157 1.598 RESID 21 (V): CB 32.268 32.268 34.662 -2.394 RESID 21 (V): H 7.767 7.767 7.557 0.210 RESID 22 (E): N 121.765 121.765 121.084 0.681 RESID 22 (E): CA 56.613 56.613 56.117 0.496 RESID 22 (E): CB 29.833 29.833 30.473 -0.640 RESID 22 (E): H 7.969 7.969 8.625 -0.656 RESID 23 (L): N 120.996 120.996 121.494 -0.498 RESID 23 (L): CA 54.310 54.310 56.679 -2.369 RESID 23 (L): CB 42.223 42.223 42.323 -0.100 RESID 23 (L): H 7.917 7.917 7.867 0.050 RESID 24 (S): N 114.702 114.702 109.364 5.338 RESID 24 (S): CA 57.593 57.593 58.324 -0.731 RESID 24 (S): CB 64.515 64.515 63.283 1.232 RESID 24 (S): H 7.564 7.564 7.878 -0.314 RESID 25 (A): N 125.059 125.059 125.360 -0.301 RESID 25 (A): CA 55.898 55.898 56.129 -0.231 RESID 25 (A): CB 16.330 16.330 16.829 -0.499 RESID 25 (A): H 8.630 8.630 8.488 0.142 RESID 27 (V): N 118.016 118.016 117.325 0.691 RESID 27 (V): CA 65.826 65.826 66.364 -0.538 RESID 27 (V): CB 31.686 31.686 31.573 0.113 RESID 27 (V): H 7.294 7.294 7.328 -0.034 RESID 28 (L): N 119.933 119.933 120.421 -0.488 RESID 28 (L): CA 57.990 57.990 58.346 -0.356 RESID 28 (L): CB 41.429 41.429 41.376 0.053 RESID 28 (L): H 7.939 7.939 8.591 -0.652 RESID 29 (Q): N 117.644 117.644 119.152 -1.508 RESID 29 (Q): CA 59.367 59.367 59.531 -0.164 RESID 29 (Q): CB 28.297 28.297 28.554 -0.257 RESID 29 (Q): H 8.179 8.179 8.793 -0.614 RESID 30 (E): N 118.389 118.389 120.450 -2.061 RESID 30 (E): CA 59.128 59.128 59.375 -0.247 RESID 30 (E): CB 29.038 29.038 29.622 -0.584 RESID 30 (E): H 7.752 7.752 7.818 -0.066 RESID 31 (I): N 120.796 120.796 120.771 0.025 RESID 31 (I): CA 65.509 65.509 65.361 0.148 RESID 31 (I): CB 37.775 37.775 38.130 -0.355 RESID 31 (I): H 8.131 8.131 8.242 -0.111 RESID 32 (Y): N 120.550 120.550 120.961 -0.411 RESID 32 (Y): CA 61.405 61.405 62.220 -0.815 RESID 32 (Y): CB 38.358 38.358 38.598 -0.240 RESID 32 (Y): H 8.214 8.214 8.380 -0.166 RESID 33 (L): N 117.578 117.578 119.722 -2.144 RESID 33 (L): CA 57.513 57.513 57.553 -0.040 RESID 33 (L): CB 41.657 41.657 41.653 0.004 RESID 33 (L): H 8.347 8.347 8.310 0.037 RESID 34 (S): N 114.635 114.635 115.018 -0.383 RESID 34 (S): CA 61.405 61.405 61.541 -0.137 RESID 34 (S): CB 63.403 63.403 62.281 1.122 RESID 34 (S): H 7.986 7.986 8.344 -0.358 RESID 35 (G): N 110.749 110.749 110.698 0.051 RESID 35 (G): CA 46.897 46.897 46.796 0.101 RESID 35 (G): H 8.302 8.302 8.464 -0.162 RESID 36 (L): N 121.632 121.632 123.064 -1.432 RESID 36 (L): CA 57.619 57.619 57.277 0.342 RESID 36 (L): CB 41.799 41.799 41.631 0.168 RESID 36 (L): H 8.194 8.194 7.786 0.408 RESID 37 (R): N 118.274 118.274 118.535 -0.261 RESID 37 (R): CA 59.049 59.049 59.601 -0.552 RESID 37 (R): CB 30.044 30.044 30.032 0.012 RESID 37 (R): H 7.934 7.934 7.599 0.335 RESID 38 (S): N 114.239 114.239 114.952 -0.713 RESID 38 (S): CA 60.531 60.531 61.192 -0.661 RESID 38 (S): CB 63.509 63.509 63.064 0.445 RESID 38 (S): H 7.913 7.913 7.669 0.244 RESID 39 (W): N 123.095 123.095 124.433 -1.338 RESID 39 (W): CA 59.870 59.870 58.665 1.205 RESID 39 (W): CB 28.721 28.721 28.980 -0.259 RESID 39 (W): H 8.108 8.108 8.665 -0.557 RESID 40 (K): N 119.629 119.629 118.917 0.712 RESID 40 (K): CA 59.525 59.525 59.734 -0.209 RESID 40 (K): CB 32.109 32.109 32.154 -0.045 RESID 40 (K): H 7.938 7.938 7.837 0.101 RESID 41 (R): N 117.834 117.834 117.371 0.463 RESID 41 (R): CA 57.857 57.857 59.149 -1.292 RESID 41 (R): CB 30.203 30.203 30.037 0.166 RESID 41 (R): H 7.863 7.863 7.659 0.204 RESID 42 (H): N 115.774 115.774 119.421 -3.647 RESID 42 (H): CA 57.487 57.487 59.576 -2.089 RESID 42 (H): CB 30.786 30.786 29.968 0.818 RESID 42 (H): H 7.919 7.919 7.777 0.142 RESID 43 (L): N 120.243 120.243 119.946 0.297 RESID 43 (L): CA 56.745 56.745 55.949 0.796 RESID 43 (L): CB 42.276 42.276 41.496 0.780 RESID 43 (L): H 8.162 8.162 8.618 -0.456 RESID 44 (S): N 114.616 114.616 116.769 -2.153 RESID 44 (S): CA 60.987 60.987 62.891 -1.903 RESID 44 (S): CB 62.768 62.768 62.441 0.327 RESID 44 (S): H 8.033 8.033 8.137 -0.104 RESID 45 (R): N 120.757 120.757 120.810 -0.053 RESID 45 (R): CA 57.513 57.513 59.205 -1.692 RESID 45 (R): CB 29.462 29.462 29.990 -0.528 RESID 45 (R): H 7.763 7.763 8.121 -0.358 RESID 46 (F): N 118.237 118.237 117.154 1.083 RESID 46 (F): CA 59.155 59.155 60.761 -1.606 RESID 46 (F): CB 39.311 39.311 38.685 0.626 RESID 46 (F): H 7.673 7.673 7.978 -0.305 RESID 47 (W): N 118.484 118.484 119.527 -1.043 RESID 47 (W): CA 58.837 58.837 59.847 -1.010 RESID 47 (W): CB 29.833 29.833 29.927 -0.094 RESID 47 (W): H 7.614 7.614 8.532 -0.918 RESID 48 (N): N 114.629 114.629 116.367 -1.738 RESID 48 (N): CA 54.124 54.124 54.794 -0.670 RESID 48 (N): CB 38.887 38.887 38.846 0.041 RESID 48 (N): H 7.811 7.811 8.100 -0.289 RESID 49 (D): N 118.029 118.029 119.768 -1.739 RESID 49 (D): CA 54.310 54.310 52.674 1.636 RESID 49 (D): CB 40.793 40.793 40.630 0.163 RESID 49 (D): H 7.775 7.775 7.418 0.357 N HA C CA CB H RESID 3 (E): 1.409 ----- ----- 0.463 -0.793 0.017 RESID 4 (A): -0.496 ----- ----- 0.921 -1.612 0.143 RESID 5 (H): -1.763 ----- ----- -0.591 -3.204 -0.019 RESID 6 (Q): -1.577 ----- ----- -1.515 0.002 -0.563 RESID 7 (A): 8.126 ----- ----- 1.012 -1.198 0.704 RESID 8 (V): -0.394 ----- ----- -1.117 0.771 -0.235 RESID 9 (G): 6.976 ----- ----- 0.312 ----- 0.624 RESID 10 (F): 2.595 ----- ----- 0.278 -2.173 -0.190 RESID 11 (R): 1.153 ----- ----- -2.030 0.750 -0.550 RESID 13 (S): -2.401 ----- ----- -2.898 1.240 -0.422 RESID 14 (L): 3.275 ----- ----- -1.529 0.573 0.405 RESID 15 (T): 4.205 ----- ----- -2.256 0.841 0.595 RESID 16 (S): -0.427 ----- ----- -0.459 -0.374 0.608 RESID 17 (D): -1.713 ----- ----- 0.818 -0.046 -0.128 RESID 18 (G): -1.802 ----- ----- 0.092 ----- -0.318 RESID 19 (A): 0.857 ----- ----- 1.466 -0.640 0.192 RESID 20 (E): -1.858 ----- ----- -0.191 -0.631 -0.150 RESID 21 (V): 4.556 ----- ----- 1.598 -2.394 0.210 RESID 22 (E): 0.681 ----- ----- 0.496 -0.640 -0.656 RESID 23 (L): -0.498 ----- ----- -2.369 -0.100 0.050 RESID 24 (S): 5.338 ----- ----- -0.731 1.232 -0.314 RESID 25 (A): -0.301 ----- ----- -0.231 -0.499 0.142 RESID 27 (V): 0.691 ----- ----- -0.538 0.113 -0.034 RESID 28 (L): -0.488 ----- ----- -0.356 0.053 -0.652 RESID 29 (Q): -1.508 ----- ----- -0.164 -0.257 -0.614 RESID 30 (E): -2.061 ----- ----- -0.247 -0.584 -0.066 RESID 31 (I): 0.025 ----- ----- 0.148 -0.355 -0.111 RESID 32 (Y): -0.411 ----- ----- -0.815 -0.240 -0.166 RESID 33 (L): -2.144 ----- ----- -0.040 0.004 0.037 RESID 34 (S): -0.383 ----- ----- -0.137 1.122 -0.358 RESID 35 (G): 0.051 ----- ----- 0.101 ----- -0.162 RESID 36 (L): -1.432 ----- ----- 0.342 0.168 0.408 RESID 37 (R): -0.261 ----- ----- -0.552 0.012 0.335 RESID 38 (S): -0.713 ----- ----- -0.661 0.445 0.244 RESID 39 (W): -1.338 ----- ----- 1.205 -0.259 -0.557 RESID 40 (K): 0.712 ----- ----- -0.209 -0.045 0.101 RESID 41 (R): 0.463 ----- ----- -1.292 0.166 0.204 RESID 42 (H): -3.647 ----- ----- -2.089 0.818 0.142 RESID 43 (L): 0.297 ----- ----- 0.796 0.780 -0.456 RESID 44 (S): -2.153 ----- ----- -1.903 0.327 -0.104 RESID 45 (R): -0.053 ----- ----- -1.692 -0.528 -0.358 RESID 46 (F): 1.083 ----- ----- -1.606 0.626 -0.305 RESID 47 (W): -1.043 ----- ----- -1.010 -0.094 -0.918 RESID 48 (N): -1.738 ----- ----- -0.670 0.041 -0.289 RESID 49 (D): -1.739 ----- ----- 1.636 0.163 0.357 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 46 Average Difference: -0.249 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 46 Average Difference: 0.415 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 43 Average Difference: 0.150 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 46 Average Difference: 0.058 +/- 0.388 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 125.279 2.121 RESID 2 (A): CA 52.536 52.536 54.214 -1.678 RESID 2 (A): CB 19.031 19.031 18.721 0.310 RESID 2 (A): H 8.593 8.593 8.765 -0.172 RESID 3 (E): N 120.977 120.977 117.063 3.914 RESID 3 (E): CA 56.295 56.295 57.482 -1.187 RESID 3 (E): CB 29.939 29.939 29.820 0.119 RESID 3 (E): H 8.301 8.301 8.372 -0.071 RESID 4 (A): N 125.568 125.568 120.394 5.174 RESID 4 (A): CA 52.509 52.509 50.812 1.697 RESID 4 (A): CB 19.084 19.084 20.687 -1.603 RESID 4 (A): H 8.229 8.229 7.333 0.896 RESID 5 (H): N 117.815 117.815 121.995 -4.180 RESID 5 (H): CA 55.157 55.157 60.885 -5.728 RESID 5 (H): CB 28.827 28.827 29.695 -0.868 RESID 5 (H): H 8.363 8.363 9.020 -0.657 RESID 6 (Q): N 121.556 121.556 118.492 3.064 RESID 6 (Q): CA 55.739 55.739 58.704 -2.965 RESID 6 (Q): CB 29.409 29.409 27.727 1.681 RESID 6 (Q): H 8.289 8.289 8.659 -0.370 RESID 7 (A): N 126.411 126.411 121.043 5.368 RESID 7 (A): CA 52.404 52.404 54.196 -1.792 RESID 7 (A): CB 18.978 18.978 18.145 0.833 RESID 7 (A): H 8.311 8.311 8.080 0.231 RESID 8 (V): N 119.771 119.771 117.473 2.298 RESID 8 (V): CA 62.491 62.491 63.861 -1.370 RESID 8 (V): CB 32.586 32.586 31.830 0.756 RESID 8 (V): H 8.018 8.018 7.331 0.687 RESID 9 (G): N 112.108 112.108 108.470 3.638 RESID 9 (G): CA 45.044 45.044 44.904 0.140 RESID 9 (G): H 8.243 8.243 7.448 0.795 RESID 10 (F): N 120.842 120.842 118.760 2.082 RESID 10 (F): CA 57.725 57.725 57.218 0.507 RESID 10 (F): CB 39.628 39.628 41.348 -1.720 RESID 10 (F): H 7.983 7.983 8.340 -0.357 RESID 11 (R): N 125.277 125.277 124.670 0.607 RESID 11 (R): CA 53.410 53.410 53.936 -0.526 RESID 11 (R): CB 30.574 30.574 30.462 0.112 RESID 11 (R): H 8.016 8.016 8.633 -0.617 RESID 13 (S): N 115.938 115.938 117.400 -1.462 RESID 13 (S): CA 58.043 58.043 58.344 -0.301 RESID 13 (S): CB 63.774 63.774 63.896 -0.122 RESID 13 (S): H 8.197 8.197 8.390 -0.193 RESID 14 (L): N 124.186 124.186 124.291 -0.105 RESID 14 (L): CA 55.422 55.422 54.711 0.711 RESID 14 (L): CB 42.329 42.329 43.562 -1.233 RESID 14 (L): H 8.256 8.256 8.358 -0.102 RESID 15 (T): N 112.858 112.858 115.379 -2.521 RESID 15 (T): CA 61.379 61.379 61.691 -0.312 RESID 15 (T): CB 69.810 69.810 69.555 0.255 RESID 15 (T): H 7.913 7.913 8.474 -0.561 RESID 16 (S): N 117.578 117.578 118.066 -0.488 RESID 16 (S): CA 58.678 58.678 60.657 -1.979 RESID 16 (S): CB 63.668 63.668 62.690 0.978 RESID 16 (S): H 8.154 8.154 8.148 0.006 RESID 17 (D): N 122.030 122.030 119.291 2.739 RESID 17 (D): CA 54.680 54.680 53.384 1.296 RESID 17 (D): CB 40.899 40.899 40.035 0.864 RESID 17 (D): H 8.263 8.263 8.126 0.137 RESID 18 (G): N 108.815 108.815 108.678 0.137 RESID 18 (G): CA 45.758 45.758 44.913 0.846 RESID 18 (G): H 8.239 8.239 7.591 0.648 RESID 19 (A): N 123.128 123.128 123.576 -0.448 RESID 19 (A): CA 53.164 53.164 51.439 1.725 RESID 19 (A): CB 19.084 19.084 20.323 -1.239 RESID 19 (A): H 8.001 8.001 7.949 0.052 RESID 20 (E): N 117.663 117.663 120.662 -2.999 RESID 20 (E): CA 57.275 57.275 57.606 -0.331 RESID 20 (E): CB 29.250 29.250 30.058 -0.808 RESID 20 (E): H 8.231 8.231 8.564 -0.333 RESID 21 (V): N 119.044 119.044 119.559 -0.515 RESID 21 (V): CA 62.755 62.755 61.124 1.631 RESID 21 (V): CB 32.268 32.268 33.331 -1.063 RESID 21 (V): H 7.767 7.767 7.603 0.164 RESID 22 (E): N 121.765 121.765 127.009 -5.244 RESID 22 (E): CA 56.613 56.613 58.128 -1.515 RESID 22 (E): CB 29.833 29.833 30.232 -0.399 RESID 22 (E): H 7.969 7.969 8.669 -0.700 RESID 23 (L): N 120.996 120.996 120.416 0.580 RESID 23 (L): CA 54.310 54.310 54.279 0.031 RESID 23 (L): CB 42.223 42.223 42.756 -0.533 RESID 23 (L): H 7.917 7.917 7.926 -0.009 RESID 24 (S): N 114.702 114.702 120.227 -5.525 RESID 24 (S): CA 57.593 57.593 58.937 -1.344 RESID 24 (S): CB 64.515 64.515 64.260 0.255 RESID 24 (S): H 7.564 7.564 8.743 -1.179 RESID 25 (A): N 125.059 125.059 125.921 -0.862 RESID 25 (A): CA 55.898 55.898 56.396 -0.498 RESID 25 (A): CB 16.330 16.330 16.649 -0.319 RESID 25 (A): H 8.630 8.630 8.697 -0.067 RESID 27 (V): N 118.016 118.016 117.803 0.213 RESID 27 (V): CA 65.826 65.826 66.502 -0.676 RESID 27 (V): CB 31.686 31.686 31.769 -0.083 RESID 27 (V): H 7.294 7.294 7.285 0.009 RESID 28 (L): N 119.933 119.933 120.214 -0.281 RESID 28 (L): CA 57.990 57.990 58.196 -0.206 RESID 28 (L): CB 41.429 41.429 41.359 0.070 RESID 28 (L): H 7.939 7.939 8.198 -0.259 RESID 29 (Q): N 117.644 117.644 118.408 -0.764 RESID 29 (Q): CA 59.367 59.367 59.423 -0.056 RESID 29 (Q): CB 28.297 28.297 28.477 -0.180 RESID 29 (Q): H 8.179 8.179 8.754 -0.575 RESID 30 (E): N 118.389 118.389 120.856 -2.467 RESID 30 (E): CA 59.128 59.128 58.941 0.187 RESID 30 (E): CB 29.038 29.038 29.215 -0.176 RESID 30 (E): H 7.752 7.752 7.873 -0.121 RESID 31 (I): N 120.796 120.796 121.251 -0.455 RESID 31 (I): CA 65.509 65.509 65.460 0.049 RESID 31 (I): CB 37.775 37.775 38.106 -0.331 RESID 31 (I): H 8.131 8.131 8.223 -0.092 RESID 32 (Y): N 120.550 120.550 120.966 -0.416 RESID 32 (Y): CA 61.405 61.405 62.187 -0.782 RESID 32 (Y): CB 38.358 38.358 38.549 -0.191 RESID 32 (Y): H 8.214 8.214 8.353 -0.139 RESID 33 (L): N 117.578 117.578 119.746 -2.168 RESID 33 (L): CA 57.513 57.513 57.394 0.119 RESID 33 (L): CB 41.657 41.657 41.758 -0.101 RESID 33 (L): H 8.347 8.347 8.420 -0.073 RESID 34 (S): N 114.635 114.635 114.875 -0.240 RESID 34 (S): CA 61.405 61.405 61.339 0.066 RESID 34 (S): CB 63.403 63.403 62.929 0.474 RESID 34 (S): H 7.986 7.986 8.422 -0.436 RESID 35 (G): N 110.749 110.749 110.770 -0.021 RESID 35 (G): CA 46.897 46.897 46.848 0.049 RESID 35 (G): H 8.302 8.302 8.344 -0.042 RESID 36 (L): N 121.632 121.632 122.611 -0.979 RESID 36 (L): CA 57.619 57.619 57.254 0.365 RESID 36 (L): CB 41.799 41.799 41.585 0.214 RESID 36 (L): H 8.194 8.194 7.781 0.413 RESID 37 (R): N 118.274 118.274 118.126 0.148 RESID 37 (R): CA 59.049 59.049 59.786 -0.737 RESID 37 (R): CB 30.044 30.044 30.057 -0.013 RESID 37 (R): H 7.934 7.934 7.718 0.216 RESID 38 (S): N 114.239 114.239 114.818 -0.579 RESID 38 (S): CA 60.531 60.531 60.904 -0.373 RESID 38 (S): CB 63.509 63.509 62.707 0.802 RESID 38 (S): H 7.913 7.913 7.801 0.112 RESID 39 (W): N 123.095 123.095 125.074 -1.979 RESID 39 (W): CA 59.870 59.870 60.722 -0.852 RESID 39 (W): CB 28.721 28.721 29.688 -0.967 RESID 39 (W): H 8.108 8.108 8.458 -0.350 RESID 40 (K): N 119.629 119.629 117.563 2.066 RESID 40 (K): CA 59.525 59.525 59.588 -0.063 RESID 40 (K): CB 32.109 32.109 31.931 0.178 RESID 40 (K): H 7.938 7.938 7.873 0.065 RESID 41 (R): N 117.834 117.834 119.144 -1.310 RESID 41 (R): CA 57.857 57.857 59.053 -1.196 RESID 41 (R): CB 30.203 30.203 30.072 0.131 RESID 41 (R): H 7.863 7.863 7.584 0.279 RESID 42 (H): N 115.774 115.774 117.081 -1.307 RESID 42 (H): CA 57.487 57.487 59.503 -2.016 RESID 42 (H): CB 30.786 30.786 29.564 1.222 RESID 42 (H): H 7.919 7.919 7.688 0.231 RESID 43 (L): N 120.243 120.243 119.976 0.267 RESID 43 (L): CA 56.745 56.745 54.918 1.827 RESID 43 (L): CB 42.276 42.276 41.613 0.663 RESID 43 (L): H 8.162 8.162 8.302 -0.140 RESID 44 (S): N 114.616 114.616 117.478 -2.862 RESID 44 (S): CA 60.987 60.987 62.521 -1.534 RESID 44 (S): CB 62.768 62.768 62.181 0.587 RESID 44 (S): H 8.033 8.033 8.029 0.004 RESID 45 (R): N 120.757 120.757 121.172 -0.415 RESID 45 (R): CA 57.513 57.513 59.157 -1.645 RESID 45 (R): CB 29.462 29.462 29.800 -0.338 RESID 45 (R): H 7.763 7.763 7.805 -0.042 RESID 46 (F): N 118.237 118.237 117.511 0.726 RESID 46 (F): CA 59.155 59.155 61.179 -2.024 RESID 46 (F): CB 39.311 39.311 38.725 0.586 RESID 46 (F): H 7.673 7.673 7.920 -0.247 RESID 47 (W): N 118.484 118.484 120.754 -2.270 RESID 47 (W): CA 58.837 58.837 60.233 -1.396 RESID 47 (W): CB 29.833 29.833 30.022 -0.189 RESID 47 (W): H 7.614 7.614 8.643 -1.029 RESID 48 (N): N 114.629 114.629 116.681 -2.052 RESID 48 (N): CA 54.124 54.124 55.245 -1.121 RESID 48 (N): CB 38.887 38.887 38.944 -0.057 RESID 48 (N): H 7.811 7.811 8.176 -0.365 RESID 49 (D): N 118.029 118.029 119.366 -1.337 RESID 49 (D): CA 54.310 54.310 53.665 0.645 RESID 49 (D): CB 40.793 40.793 40.735 0.058 RESID 49 (D): H 7.775 7.775 7.578 0.197 N HA C CA CB H RESID 3 (E): 3.914 ----- ----- -1.187 0.119 -0.071 RESID 4 (A): 5.174 ----- ----- 1.697 -1.603 0.896 RESID 5 (H): -4.180 ----- ----- -5.728 -0.868 -0.657 RESID 6 (Q): 3.064 ----- ----- -2.965 1.681 -0.370 RESID 7 (A): 5.368 ----- ----- -1.792 0.833 0.231 RESID 8 (V): 2.298 ----- ----- -1.370 0.756 0.687 RESID 9 (G): 3.638 ----- ----- 0.140 ----- 0.795 RESID 10 (F): 2.082 ----- ----- 0.507 -1.720 -0.357 RESID 11 (R): 0.607 ----- ----- -0.526 0.112 -0.617 RESID 13 (S): -1.462 ----- ----- -0.301 -0.122 -0.193 RESID 14 (L): -0.105 ----- ----- 0.711 -1.233 -0.102 RESID 15 (T): -2.521 ----- ----- -0.312 0.255 -0.561 RESID 16 (S): -0.488 ----- ----- -1.979 0.978 0.006 RESID 17 (D): 2.739 ----- ----- 1.296 0.864 0.137 RESID 18 (G): 0.137 ----- ----- 0.846 ----- 0.648 RESID 19 (A): -0.448 ----- ----- 1.725 -1.239 0.052 RESID 20 (E): -2.999 ----- ----- -0.331 -0.808 -0.333 RESID 21 (V): -0.515 ----- ----- 1.631 -1.063 0.164 RESID 22 (E): -5.244 ----- ----- -1.515 -0.399 -0.700 RESID 23 (L): 0.580 ----- ----- 0.031 -0.533 -0.009 RESID 24 (S): -5.525 ----- ----- -1.344 0.255 -1.179 RESID 25 (A): -0.862 ----- ----- -0.498 -0.319 -0.067 RESID 27 (V): 0.213 ----- ----- -0.676 -0.083 0.009 RESID 28 (L): -0.281 ----- ----- -0.206 0.070 -0.259 RESID 29 (Q): -0.764 ----- ----- -0.056 -0.180 -0.575 RESID 30 (E): -2.467 ----- ----- 0.187 -0.176 -0.121 RESID 31 (I): -0.455 ----- ----- 0.049 -0.331 -0.092 RESID 32 (Y): -0.416 ----- ----- -0.782 -0.191 -0.139 RESID 33 (L): -2.168 ----- ----- 0.119 -0.101 -0.073 RESID 34 (S): -0.240 ----- ----- 0.066 0.474 -0.436 RESID 35 (G): -0.021 ----- ----- 0.049 ----- -0.042 RESID 36 (L): -0.979 ----- ----- 0.365 0.214 0.413 RESID 37 (R): 0.148 ----- ----- -0.737 -0.013 0.216 RESID 38 (S): -0.579 ----- ----- -0.373 0.802 0.112 RESID 39 (W): -1.979 ----- ----- -0.852 -0.967 -0.350 RESID 40 (K): 2.066 ----- ----- -0.063 0.178 0.065 RESID 41 (R): -1.310 ----- ----- -1.196 0.131 0.279 RESID 42 (H): -1.307 ----- ----- -2.016 1.222 0.231 RESID 43 (L): 0.267 ----- ----- 1.827 0.663 -0.140 RESID 44 (S): -2.862 ----- ----- -1.534 0.587 0.004 RESID 45 (R): -0.415 ----- ----- -1.645 -0.338 -0.042 RESID 46 (F): 0.726 ----- ----- -2.024 0.586 -0.247 RESID 47 (W): -2.270 ----- ----- -1.396 -0.189 -1.029 RESID 48 (N): -2.052 ----- ----- -1.121 -0.057 -0.365 RESID 49 (D): -1.337 ----- ----- 0.645 0.058 0.197 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 46 Average Difference: 0.241 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 46 Average Difference: 0.529 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 43 Average Difference: 0.032 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 46 Average Difference: 0.090 +/- 0.421 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 123.344 4.056 RESID 2 (A): CA 52.536 52.536 51.744 0.792 RESID 2 (A): CB 19.031 19.031 20.326 -1.295 RESID 2 (A): H 8.593 8.593 7.723 0.870 RESID 3 (E): N 120.977 120.977 119.785 1.192 RESID 3 (E): CA 56.295 56.295 56.959 -0.665 RESID 3 (E): CB 29.939 29.939 29.927 0.012 RESID 3 (E): H 8.301 8.301 8.594 -0.293 RESID 4 (A): N 125.568 125.568 123.013 2.555 RESID 4 (A): CA 52.509 52.509 52.007 0.502 RESID 4 (A): CB 19.084 19.084 19.430 -0.346 RESID 4 (A): H 8.229 8.229 7.665 0.564 RESID 5 (H): N 117.815 117.815 118.748 -0.933 RESID 5 (H): CA 55.157 55.157 57.989 -2.832 RESID 5 (H): CB 28.827 28.827 30.397 -1.570 RESID 5 (H): H 8.363 8.363 8.547 -0.184 RESID 6 (Q): N 121.556 121.556 116.218 5.338 RESID 6 (Q): CA 55.739 55.739 55.128 0.611 RESID 6 (Q): CB 29.409 29.409 30.824 -1.415 RESID 6 (Q): H 8.289 8.289 7.661 0.628 RESID 7 (A): N 126.411 126.411 124.970 1.441 RESID 7 (A): CA 52.404 52.404 54.148 -1.744 RESID 7 (A): CB 18.978 18.978 19.141 -0.163 RESID 7 (A): H 8.311 8.311 8.520 -0.209 RESID 8 (V): N 119.771 119.771 117.709 2.062 RESID 8 (V): CA 62.491 62.491 61.404 1.087 RESID 8 (V): CB 32.586 32.586 34.637 -2.051 RESID 8 (V): H 8.018 8.018 7.236 0.782 RESID 9 (G): N 112.108 112.108 112.842 -0.734 RESID 9 (G): CA 45.044 45.044 44.312 0.732 RESID 9 (G): H 8.243 8.243 8.075 0.168 RESID 10 (F): N 120.842 120.842 118.372 2.470 RESID 10 (F): CA 57.725 57.725 60.340 -2.615 RESID 10 (F): CB 39.628 39.628 39.432 0.196 RESID 10 (F): H 7.983 7.983 8.343 -0.360 RESID 11 (R): N 125.277 125.277 115.550 9.727 RESID 11 (R): CA 53.410 53.410 56.305 -2.895 RESID 11 (R): CB 30.574 30.574 29.763 0.811 RESID 11 (R): H 8.016 8.016 7.922 0.094 RESID 13 (S): N 115.938 115.938 116.727 -0.789 RESID 13 (S): CA 58.043 58.043 58.263 -0.220 RESID 13 (S): CB 63.774 63.774 64.121 -0.347 RESID 13 (S): H 8.197 8.197 8.216 -0.019 RESID 14 (L): N 124.186 124.186 121.983 2.203 RESID 14 (L): CA 55.422 55.422 56.378 -0.956 RESID 14 (L): CB 42.329 42.329 41.894 0.435 RESID 14 (L): H 8.256 8.256 8.549 -0.293 RESID 15 (T): N 112.858 112.858 110.519 2.339 RESID 15 (T): CA 61.379 61.379 61.211 0.168 RESID 15 (T): CB 69.810 69.810 70.747 -0.937 RESID 15 (T): H 7.913 7.913 7.614 0.299 RESID 16 (S): N 117.578 117.578 115.506 2.072 RESID 16 (S): CA 58.678 58.678 57.482 1.196 RESID 16 (S): CB 63.668 63.668 65.245 -1.577 RESID 16 (S): H 8.154 8.154 8.031 0.123 RESID 17 (D): N 122.030 122.030 121.404 0.626 RESID 17 (D): CA 54.680 54.680 54.875 -0.195 RESID 17 (D): CB 40.899 40.899 41.172 -0.273 RESID 17 (D): H 8.263 8.263 8.487 -0.224 RESID 18 (G): N 108.815 108.815 108.506 0.309 RESID 18 (G): CA 45.758 45.758 44.941 0.816 RESID 18 (G): H 8.239 8.239 8.154 0.085 RESID 19 (A): N 123.128 123.128 122.370 0.758 RESID 19 (A): CA 53.164 53.164 52.493 0.671 RESID 19 (A): CB 19.084 19.084 19.543 -0.459 RESID 19 (A): H 8.001 8.001 8.191 -0.190 RESID 20 (E): N 117.663 117.663 120.652 -2.989 RESID 20 (E): CA 57.275 57.275 55.908 1.367 RESID 20 (E): CB 29.250 29.250 31.506 -2.256 RESID 20 (E): H 8.231 8.231 8.488 -0.257 RESID 21 (V): N 119.044 119.044 118.630 0.414 RESID 21 (V): CA 62.755 62.755 60.962 1.793 RESID 21 (V): CB 32.268 32.268 33.904 -1.635 RESID 21 (V): H 7.767 7.767 8.247 -0.480 RESID 22 (E): N 121.765 121.765 121.034 0.731 RESID 22 (E): CA 56.613 56.613 55.899 0.714 RESID 22 (E): CB 29.833 29.833 30.149 -0.316 RESID 22 (E): H 7.969 7.969 8.648 -0.679 RESID 23 (L): N 120.996 120.996 121.548 -0.552 RESID 23 (L): CA 54.310 54.310 57.070 -2.760 RESID 23 (L): CB 42.223 42.223 42.426 -0.203 RESID 23 (L): H 7.917 7.917 7.758 0.159 RESID 24 (S): N 114.702 114.702 109.034 5.668 RESID 24 (S): CA 57.593 57.593 58.291 -0.698 RESID 24 (S): CB 64.515 64.515 62.823 1.692 RESID 24 (S): H 7.564 7.564 7.829 -0.265 RESID 25 (A): N 125.059 125.059 125.168 -0.109 RESID 25 (A): CA 55.898 55.898 56.313 -0.415 RESID 25 (A): CB 16.330 16.330 16.872 -0.542 RESID 25 (A): H 8.630 8.630 8.424 0.206 RESID 27 (V): N 118.016 118.016 115.332 2.684 RESID 27 (V): CA 65.826 65.826 64.810 1.016 RESID 27 (V): CB 31.686 31.686 30.926 0.760 RESID 27 (V): H 7.294 7.294 7.305 -0.011 RESID 28 (L): N 119.933 119.933 121.315 -1.382 RESID 28 (L): CA 57.990 57.990 58.074 -0.083 RESID 28 (L): CB 41.429 41.429 41.025 0.404 RESID 28 (L): H 7.939 7.939 8.381 -0.442 RESID 29 (Q): N 117.644 117.644 119.134 -1.490 RESID 29 (Q): CA 59.367 59.367 59.445 -0.078 RESID 29 (Q): CB 28.297 28.297 28.581 -0.284 RESID 29 (Q): H 8.179 8.179 8.712 -0.533 RESID 30 (E): N 118.389 118.389 119.784 -1.395 RESID 30 (E): CA 59.128 59.128 58.952 0.176 RESID 30 (E): CB 29.038 29.038 29.470 -0.432 RESID 30 (E): H 7.752 7.752 7.701 0.051 RESID 31 (I): N 120.796 120.796 120.699 0.097 RESID 31 (I): CA 65.509 65.509 65.295 0.214 RESID 31 (I): CB 37.775 37.775 37.902 -0.127 RESID 31 (I): H 8.131 8.131 8.100 0.031 RESID 32 (Y): N 120.550 120.550 120.986 -0.436 RESID 32 (Y): CA 61.405 61.405 62.017 -0.612 RESID 32 (Y): CB 38.358 38.358 38.496 -0.138 RESID 32 (Y): H 8.214 8.214 8.318 -0.104 RESID 33 (L): N 117.578 117.578 119.400 -1.822 RESID 33 (L): CA 57.513 57.513 57.435 0.078 RESID 33 (L): CB 41.657 41.657 41.653 0.004 RESID 33 (L): H 8.347 8.347 8.235 0.112 RESID 34 (S): N 114.635 114.635 114.477 0.158 RESID 34 (S): CA 61.405 61.405 62.447 -1.042 RESID 34 (S): CB 63.403 63.403 62.769 0.634 RESID 34 (S): H 7.986 7.986 8.419 -0.433 RESID 35 (G): N 110.749 110.749 109.823 0.926 RESID 35 (G): CA 46.897 46.897 46.562 0.335 RESID 35 (G): H 8.302 8.302 8.072 0.230 RESID 36 (L): N 121.632 121.632 121.689 -0.057 RESID 36 (L): CA 57.619 57.619 57.372 0.247 RESID 36 (L): CB 41.799 41.799 41.233 0.566 RESID 36 (L): H 8.194 8.194 7.229 0.965 RESID 37 (R): N 118.274 118.274 118.199 0.075 RESID 37 (R): CA 59.049 59.049 59.531 -0.482 RESID 37 (R): CB 30.044 30.044 30.113 -0.069 RESID 37 (R): H 7.934 7.934 7.481 0.453 RESID 38 (S): N 114.239 114.239 115.486 -1.247 RESID 38 (S): CA 60.531 60.531 61.148 -0.617 RESID 38 (S): CB 63.509 63.509 62.858 0.650 RESID 38 (S): H 7.913 7.913 7.732 0.181 RESID 39 (W): N 123.095 123.095 123.961 -0.866 RESID 39 (W): CA 59.870 59.870 58.978 0.892 RESID 39 (W): CB 28.721 28.721 28.262 0.459 RESID 39 (W): H 8.108 8.108 8.646 -0.538 RESID 40 (K): N 119.629 119.629 118.834 0.795 RESID 40 (K): CA 59.525 59.525 59.554 -0.029 RESID 40 (K): CB 32.109 32.109 31.942 0.167 RESID 40 (K): H 7.938 7.938 7.857 0.081 RESID 41 (R): N 117.834 117.834 118.732 -0.898 RESID 41 (R): CA 57.857 57.857 59.135 -1.278 RESID 41 (R): CB 30.203 30.203 29.756 0.447 RESID 41 (R): H 7.863 7.863 7.604 0.259 RESID 42 (H): N 115.774 115.774 118.619 -2.845 RESID 42 (H): CA 57.487 57.487 59.133 -1.645 RESID 42 (H): CB 30.786 30.786 30.130 0.656 RESID 42 (H): H 7.919 7.919 7.603 0.316 RESID 43 (L): N 120.243 120.243 119.823 0.420 RESID 43 (L): CA 56.745 56.745 55.313 1.432 RESID 43 (L): CB 42.276 42.276 41.327 0.949 RESID 43 (L): H 8.162 8.162 8.872 -0.710 RESID 44 (S): N 114.616 114.616 116.775 -2.159 RESID 44 (S): CA 60.987 60.987 63.033 -2.046 RESID 44 (S): CB 62.768 62.768 62.638 0.130 RESID 44 (S): H 8.033 8.033 8.351 -0.318 RESID 45 (R): N 120.757 120.757 121.616 -0.859 RESID 45 (R): CA 57.513 57.513 59.462 -1.949 RESID 45 (R): CB 29.462 29.462 30.101 -0.639 RESID 45 (R): H 7.763 7.763 8.161 -0.398 RESID 46 (F): N 118.237 118.237 118.896 -0.659 RESID 46 (F): CA 59.155 59.155 60.804 -1.649 RESID 46 (F): CB 39.311 39.311 38.873 0.438 RESID 46 (F): H 7.673 7.673 8.163 -0.490 RESID 47 (W): N 118.484 118.484 122.102 -3.618 RESID 47 (W): CA 58.837 58.837 60.900 -2.063 RESID 47 (W): CB 29.833 29.833 29.464 0.369 RESID 47 (W): H 7.614 7.614 8.798 -1.184 RESID 48 (N): N 114.629 114.629 117.237 -2.608 RESID 48 (N): CA 54.124 54.124 54.927 -0.803 RESID 48 (N): CB 38.887 38.887 38.867 0.020 RESID 48 (N): H 7.811 7.811 8.475 -0.664 RESID 49 (D): N 118.029 118.029 119.860 -1.831 RESID 49 (D): CA 54.310 54.310 53.235 1.075 RESID 49 (D): CB 40.793 40.793 40.372 0.421 RESID 49 (D): H 7.775 7.775 7.549 0.226 N HA C CA CB H RESID 3 (E): 1.192 ----- ----- -0.665 0.012 -0.293 RESID 4 (A): 2.555 ----- ----- 0.502 -0.346 0.564 RESID 5 (H): -0.933 ----- ----- -2.832 -1.570 -0.184 RESID 6 (Q): 5.338 ----- ----- 0.611 -1.415 0.628 RESID 7 (A): 1.441 ----- ----- -1.744 -0.163 -0.209 RESID 8 (V): 2.062 ----- ----- 1.087 -2.051 0.782 RESID 9 (G): -0.734 ----- ----- 0.732 ----- 0.168 RESID 10 (F): 2.470 ----- ----- -2.615 0.196 -0.360 RESID 11 (R): 9.727 ----- ----- -2.895 0.811 0.094 RESID 13 (S): -0.789 ----- ----- -0.220 -0.347 -0.019 RESID 14 (L): 2.203 ----- ----- -0.956 0.435 -0.293 RESID 15 (T): 2.339 ----- ----- 0.168 -0.937 0.299 RESID 16 (S): 2.072 ----- ----- 1.196 -1.577 0.123 RESID 17 (D): 0.626 ----- ----- -0.195 -0.273 -0.224 RESID 18 (G): 0.309 ----- ----- 0.816 ----- 0.085 RESID 19 (A): 0.758 ----- ----- 0.671 -0.459 -0.190 RESID 20 (E): -2.989 ----- ----- 1.367 -2.256 -0.257 RESID 21 (V): 0.414 ----- ----- 1.793 -1.635 -0.480 RESID 22 (E): 0.731 ----- ----- 0.714 -0.316 -0.679 RESID 23 (L): -0.552 ----- ----- -2.760 -0.203 0.159 RESID 24 (S): 5.668 ----- ----- -0.698 1.692 -0.265 RESID 25 (A): -0.109 ----- ----- -0.415 -0.542 0.206 RESID 27 (V): 2.684 ----- ----- 1.016 0.760 -0.011 RESID 28 (L): -1.382 ----- ----- -0.083 0.404 -0.442 RESID 29 (Q): -1.490 ----- ----- -0.078 -0.284 -0.533 RESID 30 (E): -1.395 ----- ----- 0.176 -0.432 0.051 RESID 31 (I): 0.097 ----- ----- 0.214 -0.127 0.031 RESID 32 (Y): -0.436 ----- ----- -0.612 -0.138 -0.104 RESID 33 (L): -1.822 ----- ----- 0.078 0.004 0.112 RESID 34 (S): 0.158 ----- ----- -1.042 0.634 -0.433 RESID 35 (G): 0.926 ----- ----- 0.335 ----- 0.230 RESID 36 (L): -0.057 ----- ----- 0.247 0.566 0.965 RESID 37 (R): 0.075 ----- ----- -0.482 -0.069 0.453 RESID 38 (S): -1.247 ----- ----- -0.617 0.650 0.181 RESID 39 (W): -0.866 ----- ----- 0.892 0.459 -0.538 RESID 40 (K): 0.795 ----- ----- -0.029 0.167 0.081 RESID 41 (R): -0.898 ----- ----- -1.278 0.447 0.259 RESID 42 (H): -2.845 ----- ----- -1.645 0.656 0.316 RESID 43 (L): 0.420 ----- ----- 1.432 0.949 -0.710 RESID 44 (S): -2.159 ----- ----- -2.046 0.130 -0.318 RESID 45 (R): -0.859 ----- ----- -1.949 -0.639 -0.398 RESID 46 (F): -0.659 ----- ----- -1.649 0.438 -0.490 RESID 47 (W): -3.618 ----- ----- -2.063 0.369 -1.184 RESID 48 (N): -2.608 ----- ----- -0.803 0.020 -0.664 RESID 49 (D): -1.831 ----- ----- 1.075 0.421 0.226 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 46 Average Difference: -0.410 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 46 Average Difference: 0.314 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 43 Average Difference: 0.159 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 46 Average Difference: 0.052 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 123.574 3.826 RESID 2 (A): CA 52.536 52.536 53.012 -0.476 RESID 2 (A): CB 19.031 19.031 18.895 0.136 RESID 2 (A): H 8.593 8.593 7.869 0.724 RESID 3 (E): N 120.977 120.977 119.061 1.916 RESID 3 (E): CA 56.295 56.295 56.159 0.136 RESID 3 (E): CB 29.939 29.939 30.277 -0.338 RESID 3 (E): H 8.301 8.301 8.123 0.178 RESID 4 (A): N 125.568 125.568 127.637 -2.069 RESID 4 (A): CA 52.509 52.509 53.634 -1.125 RESID 4 (A): CB 19.084 19.084 19.065 0.019 RESID 4 (A): H 8.229 8.229 8.327 -0.098 RESID 5 (H): N 117.815 117.815 117.616 0.199 RESID 5 (H): CA 55.157 55.157 55.211 -0.054 RESID 5 (H): CB 28.827 28.827 30.980 -2.153 RESID 5 (H): H 8.363 8.363 8.156 0.207 RESID 6 (Q): N 121.556 121.556 122.634 -1.078 RESID 6 (Q): CA 55.739 55.739 55.303 0.436 RESID 6 (Q): CB 29.409 29.409 29.510 -0.101 RESID 6 (Q): H 8.289 8.289 8.668 -0.379 RESID 7 (A): N 126.411 126.411 129.037 -2.626 RESID 7 (A): CA 52.404 52.404 53.681 -1.276 RESID 7 (A): CB 18.978 18.978 19.149 -0.171 RESID 7 (A): H 8.311 8.311 8.679 -0.368 RESID 8 (V): N 119.771 119.771 118.528 1.243 RESID 8 (V): CA 62.491 62.491 62.205 0.287 RESID 8 (V): CB 32.586 32.586 33.858 -1.272 RESID 8 (V): H 8.018 8.018 7.402 0.616 RESID 9 (G): N 112.108 112.108 113.196 -1.088 RESID 9 (G): CA 45.044 45.044 44.694 0.350 RESID 9 (G): H 8.243 8.243 8.157 0.086 RESID 10 (F): N 120.842 120.842 118.046 2.796 RESID 10 (F): CA 57.725 57.725 57.503 0.222 RESID 10 (F): CB 39.628 39.628 41.701 -2.073 RESID 10 (F): H 7.983 7.983 8.037 -0.054 RESID 11 (R): N 125.277 125.277 123.296 1.981 RESID 11 (R): CA 53.410 53.410 55.671 -2.261 RESID 11 (R): CB 30.574 30.574 29.257 1.317 RESID 11 (R): H 8.016 8.016 8.668 -0.652 RESID 13 (S): N 115.938 115.938 117.833 -1.895 RESID 13 (S): CA 58.043 58.043 58.239 -0.196 RESID 13 (S): CB 63.774 63.774 64.281 -0.507 RESID 13 (S): H 8.197 8.197 8.271 -0.074 RESID 14 (L): N 124.186 124.186 123.035 1.151 RESID 14 (L): CA 55.422 55.422 54.299 1.123 RESID 14 (L): CB 42.329 42.329 43.138 -0.809 RESID 14 (L): H 8.256 8.256 8.534 -0.278 RESID 15 (T): N 112.858 112.858 114.771 -1.913 RESID 15 (T): CA 61.379 61.379 63.692 -2.313 RESID 15 (T): CB 69.810 69.810 69.121 0.689 RESID 15 (T): H 7.913 7.913 8.560 -0.647 RESID 16 (S): N 117.578 117.578 115.966 1.612 RESID 16 (S): CA 58.678 58.678 59.537 -0.859 RESID 16 (S): CB 63.668 63.668 63.318 0.350 RESID 16 (S): H 8.154 8.154 7.949 0.205 RESID 17 (D): N 122.030 122.030 121.067 0.963 RESID 17 (D): CA 54.680 54.680 53.548 1.132 RESID 17 (D): CB 40.899 40.899 40.595 0.304 RESID 17 (D): H 8.263 8.263 7.971 0.292 RESID 18 (G): N 108.815 108.815 110.735 -1.920 RESID 18 (G): CA 45.758 45.758 44.882 0.876 RESID 18 (G): H 8.239 8.239 7.759 0.480 RESID 19 (A): N 123.128 123.128 121.863 1.265 RESID 19 (A): CA 53.164 53.164 51.901 1.263 RESID 19 (A): CB 19.084 19.084 19.727 -0.643 RESID 19 (A): H 8.001 8.001 8.091 -0.090 RESID 20 (E): N 117.663 117.663 121.412 -3.749 RESID 20 (E): CA 57.275 57.275 57.891 -0.616 RESID 20 (E): CB 29.250 29.250 29.931 -0.681 RESID 20 (E): H 8.231 8.231 8.592 -0.361 RESID 21 (V): N 119.044 119.044 117.191 1.853 RESID 21 (V): CA 62.755 62.755 61.525 1.230 RESID 21 (V): CB 32.268 32.268 34.308 -2.040 RESID 21 (V): H 7.767 7.767 7.533 0.234 RESID 22 (E): N 121.765 121.765 124.857 -3.092 RESID 22 (E): CA 56.613 56.613 57.915 -1.302 RESID 22 (E): CB 29.833 29.833 29.948 -0.115 RESID 22 (E): H 7.969 7.969 8.586 -0.617 RESID 23 (L): N 120.996 120.996 121.588 -0.592 RESID 23 (L): CA 54.310 54.310 54.802 -0.492 RESID 23 (L): CB 42.223 42.223 42.908 -0.685 RESID 23 (L): H 7.917 7.917 7.803 0.114 RESID 24 (S): N 114.702 114.702 114.974 -0.272 RESID 24 (S): CA 57.593 57.593 58.616 -1.023 RESID 24 (S): CB 64.515 64.515 61.735 2.780 RESID 24 (S): H 7.564 7.564 8.796 -1.232 RESID 25 (A): N 125.059 125.059 126.291 -1.232 RESID 25 (A): CA 55.898 55.898 56.186 -0.288 RESID 25 (A): CB 16.330 16.330 16.895 -0.565 RESID 25 (A): H 8.630 8.630 8.914 -0.284 RESID 27 (V): N 118.016 118.016 117.289 0.727 RESID 27 (V): CA 65.826 65.826 66.314 -0.488 RESID 27 (V): CB 31.686 31.686 31.388 0.298 RESID 27 (V): H 7.294 7.294 7.246 0.048 RESID 28 (L): N 119.933 119.933 120.390 -0.457 RESID 28 (L): CA 57.990 57.990 58.360 -0.370 RESID 28 (L): CB 41.429 41.429 41.333 0.096 RESID 28 (L): H 7.939 7.939 8.572 -0.633 RESID 29 (Q): N 117.644 117.644 119.396 -1.752 RESID 29 (Q): CA 59.367 59.367 59.555 -0.188 RESID 29 (Q): CB 28.297 28.297 28.578 -0.281 RESID 29 (Q): H 8.179 8.179 8.762 -0.583 RESID 30 (E): N 118.389 118.389 120.368 -1.979 RESID 30 (E): CA 59.128 59.128 59.380 -0.252 RESID 30 (E): CB 29.038 29.038 29.616 -0.578 RESID 30 (E): H 7.752 7.752 7.821 -0.069 RESID 31 (I): N 120.796 120.796 120.857 -0.061 RESID 31 (I): CA 65.509 65.509 65.453 0.056 RESID 31 (I): CB 37.775 37.775 37.904 -0.129 RESID 31 (I): H 8.131 8.131 8.358 -0.227 RESID 32 (Y): N 120.550 120.550 120.988 -0.438 RESID 32 (Y): CA 61.405 61.405 62.217 -0.812 RESID 32 (Y): CB 38.358 38.358 38.535 -0.177 RESID 32 (Y): H 8.214 8.214 8.308 -0.094 RESID 33 (L): N 117.578 117.578 119.676 -2.098 RESID 33 (L): CA 57.513 57.513 57.579 -0.066 RESID 33 (L): CB 41.657 41.657 41.559 0.098 RESID 33 (L): H 8.347 8.347 8.403 -0.056 RESID 34 (S): N 114.635 114.635 114.294 0.341 RESID 34 (S): CA 61.405 61.405 62.040 -0.635 RESID 34 (S): CB 63.403 63.403 62.825 0.578 RESID 34 (S): H 7.986 7.986 8.451 -0.465 RESID 35 (G): N 110.749 110.749 109.632 1.117 RESID 35 (G): CA 46.897 46.897 46.949 -0.052 RESID 35 (G): H 8.302 8.302 8.585 -0.283 RESID 36 (L): N 121.632 121.632 122.354 -0.722 RESID 36 (L): CA 57.619 57.619 57.140 0.479 RESID 36 (L): CB 41.799 41.799 41.550 0.249 RESID 36 (L): H 8.194 8.194 7.573 0.621 RESID 37 (R): N 118.274 118.274 117.904 0.370 RESID 37 (R): CA 59.049 59.049 59.722 -0.673 RESID 37 (R): CB 30.044 30.044 30.036 0.008 RESID 37 (R): H 7.934 7.934 7.554 0.380 RESID 38 (S): N 114.239 114.239 114.870 -0.631 RESID 38 (S): CA 60.531 60.531 60.838 -0.307 RESID 38 (S): CB 63.509 63.509 63.108 0.401 RESID 38 (S): H 7.913 7.913 7.750 0.163 RESID 39 (W): N 123.095 123.095 124.162 -1.067 RESID 39 (W): CA 59.870 59.870 60.207 -0.337 RESID 39 (W): CB 28.721 28.721 29.629 -0.908 RESID 39 (W): H 8.108 8.108 8.595 -0.487 RESID 40 (K): N 119.629 119.629 119.118 0.511 RESID 40 (K): CA 59.525 59.525 59.817 -0.292 RESID 40 (K): CB 32.109 32.109 32.116 -0.007 RESID 40 (K): H 7.938 7.938 7.807 0.131 RESID 41 (R): N 117.834 117.834 117.758 0.076 RESID 41 (R): CA 57.857 57.857 59.062 -1.205 RESID 41 (R): CB 30.203 30.203 29.919 0.284 RESID 41 (R): H 7.863 7.863 7.610 0.253 RESID 42 (H): N 115.774 115.774 118.439 -2.665 RESID 42 (H): CA 57.487 57.487 58.080 -0.593 RESID 42 (H): CB 30.786 30.786 29.840 0.945 RESID 42 (H): H 7.919 7.919 7.463 0.456 RESID 43 (L): N 120.243 120.243 118.697 1.546 RESID 43 (L): CA 56.745 56.745 55.228 1.517 RESID 43 (L): CB 42.276 42.276 41.616 0.660 RESID 43 (L): H 8.162 8.162 8.672 -0.510 RESID 44 (S): N 114.616 114.616 116.316 -1.700 RESID 44 (S): CA 60.987 60.987 61.979 -0.992 RESID 44 (S): CB 62.768 62.768 62.874 -0.106 RESID 44 (S): H 8.033 8.033 7.972 0.061 RESID 45 (R): N 120.757 120.757 122.469 -1.712 RESID 45 (R): CA 57.513 57.513 59.000 -1.487 RESID 45 (R): CB 29.462 29.462 29.836 -0.374 RESID 45 (R): H 7.763 7.763 8.010 -0.247 RESID 46 (F): N 118.237 118.237 117.485 0.752 RESID 46 (F): CA 59.155 59.155 61.015 -1.860 RESID 46 (F): CB 39.311 39.311 38.639 0.672 RESID 46 (F): H 7.673 7.673 7.979 -0.306 RESID 47 (W): N 118.484 118.484 120.849 -2.365 RESID 47 (W): CA 58.837 58.837 60.414 -1.577 RESID 47 (W): CB 29.833 29.833 29.485 0.348 RESID 47 (W): H 7.614 7.614 8.856 -1.242 RESID 48 (N): N 114.629 114.629 116.786 -2.157 RESID 48 (N): CA 54.124 54.124 55.255 -1.131 RESID 48 (N): CB 38.887 38.887 38.326 0.561 RESID 48 (N): H 7.811 7.811 7.977 -0.166 RESID 49 (D): N 118.029 118.029 116.967 1.062 RESID 49 (D): CA 54.310 54.310 55.197 -0.887 RESID 49 (D): CB 40.793 40.793 41.105 -0.312 RESID 49 (D): H 7.775 7.775 7.428 0.347 N HA C CA CB H RESID 3 (E): 1.916 ----- ----- 0.136 -0.338 0.178 RESID 4 (A): -2.069 ----- ----- -1.125 0.019 -0.098 RESID 5 (H): 0.199 ----- ----- -0.054 -2.153 0.207 RESID 6 (Q): -1.078 ----- ----- 0.436 -0.101 -0.379 RESID 7 (A): -2.626 ----- ----- -1.276 -0.171 -0.368 RESID 8 (V): 1.243 ----- ----- 0.287 -1.272 0.616 RESID 9 (G): -1.088 ----- ----- 0.350 ----- 0.086 RESID 10 (F): 2.796 ----- ----- 0.222 -2.073 -0.054 RESID 11 (R): 1.981 ----- ----- -2.261 1.317 -0.652 RESID 13 (S): -1.895 ----- ----- -0.196 -0.507 -0.074 RESID 14 (L): 1.151 ----- ----- 1.123 -0.809 -0.278 RESID 15 (T): -1.913 ----- ----- -2.313 0.689 -0.647 RESID 16 (S): 1.612 ----- ----- -0.859 0.350 0.205 RESID 17 (D): 0.963 ----- ----- 1.132 0.304 0.292 RESID 18 (G): -1.920 ----- ----- 0.876 ----- 0.480 RESID 19 (A): 1.265 ----- ----- 1.263 -0.643 -0.090 RESID 20 (E): -3.749 ----- ----- -0.616 -0.681 -0.361 RESID 21 (V): 1.853 ----- ----- 1.230 -2.040 0.234 RESID 22 (E): -3.092 ----- ----- -1.302 -0.115 -0.617 RESID 23 (L): -0.592 ----- ----- -0.492 -0.685 0.114 RESID 24 (S): -0.272 ----- ----- -1.023 2.780 -1.232 RESID 25 (A): -1.232 ----- ----- -0.288 -0.565 -0.284 RESID 27 (V): 0.727 ----- ----- -0.488 0.298 0.048 RESID 28 (L): -0.457 ----- ----- -0.370 0.096 -0.633 RESID 29 (Q): -1.752 ----- ----- -0.188 -0.281 -0.583 RESID 30 (E): -1.979 ----- ----- -0.252 -0.578 -0.069 RESID 31 (I): -0.061 ----- ----- 0.056 -0.129 -0.227 RESID 32 (Y): -0.438 ----- ----- -0.812 -0.177 -0.094 RESID 33 (L): -2.098 ----- ----- -0.066 0.098 -0.056 RESID 34 (S): 0.341 ----- ----- -0.635 0.578 -0.465 RESID 35 (G): 1.117 ----- ----- -0.052 ----- -0.283 RESID 36 (L): -0.722 ----- ----- 0.479 0.249 0.621 RESID 37 (R): 0.370 ----- ----- -0.673 0.008 0.380 RESID 38 (S): -0.631 ----- ----- -0.307 0.401 0.163 RESID 39 (W): -1.067 ----- ----- -0.337 -0.908 -0.487 RESID 40 (K): 0.511 ----- ----- -0.292 -0.007 0.131 RESID 41 (R): 0.076 ----- ----- -1.205 0.284 0.253 RESID 42 (H): -2.665 ----- ----- -0.593 0.945 0.456 RESID 43 (L): 1.546 ----- ----- 1.517 0.660 -0.510 RESID 44 (S): -1.700 ----- ----- -0.992 -0.106 0.061 RESID 45 (R): -1.712 ----- ----- -1.487 -0.374 -0.247 RESID 46 (F): 0.752 ----- ----- -1.860 0.672 -0.306 RESID 47 (W): -2.365 ----- ----- -1.577 0.348 -1.242 RESID 48 (N): -2.157 ----- ----- -1.131 0.561 -0.166 RESID 49 (D): 1.062 ----- ----- -0.887 -0.312 0.347 DATA CS_STAT_INFO N RMS: 1.713 ppm Count: 46 Average Difference: 0.348 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 46 Average Difference: 0.378 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 43 Average Difference: 0.098 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 46 Average Difference: 0.107 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 123.512 3.888 RESID 2 (A): CA 52.536 52.536 51.562 0.974 RESID 2 (A): CB 19.031 19.031 21.136 -2.105 RESID 2 (A): H 8.593 8.593 8.017 0.576 RESID 3 (E): N 120.977 120.977 120.680 0.297 RESID 3 (E): CA 56.295 56.295 57.307 -1.012 RESID 3 (E): CB 29.939 29.939 30.188 -0.249 RESID 3 (E): H 8.301 8.301 8.647 -0.346 RESID 4 (A): N 125.568 125.568 126.117 -0.549 RESID 4 (A): CA 52.509 52.509 54.183 -1.674 RESID 4 (A): CB 19.084 19.084 17.363 1.721 RESID 4 (A): H 8.229 8.229 8.692 -0.463 RESID 5 (H): N 117.815 117.815 117.896 -0.081 RESID 5 (H): CA 55.157 55.157 57.577 -2.420 RESID 5 (H): CB 28.827 28.827 29.868 -1.041 RESID 5 (H): H 8.363 8.363 7.955 0.408 RESID 6 (Q): N 121.556 121.556 118.696 2.860 RESID 6 (Q): CA 55.739 55.739 57.610 -1.871 RESID 6 (Q): CB 29.409 29.409 29.575 -0.166 RESID 6 (Q): H 8.289 8.289 8.096 0.193 RESID 7 (A): N 126.411 126.411 120.104 6.307 RESID 7 (A): CA 52.404 52.404 51.303 1.101 RESID 7 (A): CB 18.978 18.978 21.439 -2.462 RESID 7 (A): H 8.311 8.311 7.469 0.842 RESID 8 (V): N 119.771 119.771 116.999 2.772 RESID 8 (V): CA 62.491 62.491 60.754 1.737 RESID 8 (V): CB 32.586 32.586 32.779 -0.193 RESID 8 (V): H 8.018 8.018 8.370 -0.352 RESID 9 (G): N 112.108 112.108 114.571 -2.463 RESID 9 (G): CA 45.044 45.044 46.188 -1.144 RESID 9 (G): H 8.243 8.243 8.937 -0.694 RESID 10 (F): N 120.842 120.842 118.472 2.370 RESID 10 (F): CA 57.725 57.725 57.982 -0.257 RESID 10 (F): CB 39.628 39.628 39.348 0.280 RESID 10 (F): H 7.983 7.983 7.855 0.128 RESID 11 (R): N 125.277 125.277 121.338 3.939 RESID 11 (R): CA 53.410 53.410 53.523 -0.113 RESID 11 (R): CB 30.574 30.574 30.342 0.232 RESID 11 (R): H 8.016 8.016 7.781 0.235 RESID 13 (S): N 115.938 115.938 114.755 1.183 RESID 13 (S): CA 58.043 58.043 59.908 -1.865 RESID 13 (S): CB 63.774 63.774 63.394 0.380 RESID 13 (S): H 8.197 8.197 8.330 -0.133 RESID 14 (L): N 124.186 124.186 121.643 2.543 RESID 14 (L): CA 55.422 55.422 54.261 1.161 RESID 14 (L): CB 42.329 42.329 42.767 -0.438 RESID 14 (L): H 8.256 8.256 7.597 0.659 RESID 15 (T): N 112.858 112.858 116.687 -3.829 RESID 15 (T): CA 61.379 61.379 64.181 -2.802 RESID 15 (T): CB 69.810 69.810 69.395 0.415 RESID 15 (T): H 7.913 7.913 8.498 -0.585 RESID 16 (S): N 117.578 117.578 113.910 3.668 RESID 16 (S): CA 58.678 58.678 56.876 1.802 RESID 16 (S): CB 63.668 63.668 65.287 -1.619 RESID 16 (S): H 8.154 8.154 7.425 0.729 RESID 17 (D): N 122.030 122.030 119.361 2.669 RESID 17 (D): CA 54.680 54.680 54.784 -0.104 RESID 17 (D): CB 40.899 40.899 41.099 -0.201 RESID 17 (D): H 8.263 8.263 8.601 -0.338 RESID 18 (G): N 108.815 108.815 105.916 2.899 RESID 18 (G): CA 45.758 45.758 44.441 1.317 RESID 18 (G): H 8.239 8.239 7.529 0.710 RESID 19 (A): N 123.128 123.128 122.224 0.904 RESID 19 (A): CA 53.164 53.164 52.016 1.149 RESID 19 (A): CB 19.084 19.084 19.901 -0.817 RESID 19 (A): H 8.001 8.001 8.618 -0.617 RESID 20 (E): N 117.663 117.663 122.096 -4.433 RESID 20 (E): CA 57.275 57.275 59.415 -2.140 RESID 20 (E): CB 29.250 29.250 29.441 -0.191 RESID 20 (E): H 8.231 8.231 8.852 -0.621 RESID 21 (V): N 119.044 119.044 117.474 1.570 RESID 21 (V): CA 62.755 62.755 65.404 -2.649 RESID 21 (V): CB 32.268 32.268 31.708 0.560 RESID 21 (V): H 7.767 7.767 7.814 -0.047 RESID 22 (E): N 121.765 121.765 117.853 3.912 RESID 22 (E): CA 56.613 56.613 58.258 -1.645 RESID 22 (E): CB 29.833 29.833 29.933 -0.100 RESID 22 (E): H 7.969 7.969 8.103 -0.134 RESID 23 (L): N 120.996 120.996 120.085 0.911 RESID 23 (L): CA 54.310 54.310 53.695 0.615 RESID 23 (L): CB 42.223 42.223 43.023 -0.800 RESID 23 (L): H 7.917 7.917 7.833 0.084 RESID 24 (S): N 114.702 114.702 120.528 -5.826 RESID 24 (S): CA 57.593 57.593 59.559 -1.966 RESID 24 (S): CB 64.515 64.515 62.211 2.304 RESID 24 (S): H 7.564 7.564 9.146 -1.582 RESID 25 (A): N 125.059 125.059 124.770 0.289 RESID 25 (A): CA 55.898 55.898 56.616 -0.718 RESID 25 (A): CB 16.330 16.330 16.541 -0.211 RESID 25 (A): H 8.630 8.630 8.537 0.093 RESID 27 (V): N 118.016 118.016 117.600 0.416 RESID 27 (V): CA 65.826 65.826 65.633 0.193 RESID 27 (V): CB 31.686 31.686 31.288 0.398 RESID 27 (V): H 7.294 7.294 7.472 -0.178 RESID 28 (L): N 119.933 119.933 120.129 -0.196 RESID 28 (L): CA 57.990 57.990 58.304 -0.314 RESID 28 (L): CB 41.429 41.429 41.290 0.139 RESID 28 (L): H 7.939 7.939 7.883 0.056 RESID 29 (Q): N 117.644 117.644 118.494 -0.850 RESID 29 (Q): CA 59.367 59.367 59.546 -0.179 RESID 29 (Q): CB 28.297 28.297 28.452 -0.155 RESID 29 (Q): H 8.179 8.179 8.812 -0.633 RESID 30 (E): N 118.389 118.389 120.472 -2.083 RESID 30 (E): CA 59.128 59.128 59.322 -0.194 RESID 30 (E): CB 29.038 29.038 29.519 -0.481 RESID 30 (E): H 7.752 7.752 7.848 -0.096 RESID 31 (I): N 120.796 120.796 121.332 -0.536 RESID 31 (I): CA 65.509 65.509 65.371 0.138 RESID 31 (I): CB 37.775 37.775 38.130 -0.355 RESID 31 (I): H 8.131 8.131 8.015 0.116 RESID 32 (Y): N 120.550 120.550 120.671 -0.121 RESID 32 (Y): CA 61.405 61.405 62.256 -0.851 RESID 32 (Y): CB 38.358 38.358 38.425 -0.067 RESID 32 (Y): H 8.214 8.214 8.230 -0.016 RESID 33 (L): N 117.578 117.578 118.093 -0.515 RESID 33 (L): CA 57.513 57.513 57.653 -0.140 RESID 33 (L): CB 41.657 41.657 41.603 0.054 RESID 33 (L): H 8.347 8.347 8.391 -0.044 RESID 34 (S): N 114.635 114.635 115.146 -0.511 RESID 34 (S): CA 61.405 61.405 61.271 0.134 RESID 34 (S): CB 63.403 63.403 62.244 1.159 RESID 34 (S): H 7.986 7.986 8.407 -0.421 RESID 35 (G): N 110.749 110.749 110.234 0.515 RESID 35 (G): CA 46.897 46.897 46.312 0.585 RESID 35 (G): H 8.302 8.302 8.113 0.189 RESID 36 (L): N 121.632 121.632 122.004 -0.372 RESID 36 (L): CA 57.619 57.619 56.982 0.637 RESID 36 (L): CB 41.799 41.799 41.367 0.431 RESID 36 (L): H 8.194 8.194 7.439 0.755 RESID 37 (R): N 118.274 118.274 117.717 0.557 RESID 37 (R): CA 59.049 59.049 59.558 -0.509 RESID 37 (R): CB 30.044 30.044 29.827 0.217 RESID 37 (R): H 7.934 7.934 7.496 0.438 RESID 38 (S): N 114.239 114.239 115.006 -0.767 RESID 38 (S): CA 60.531 60.531 61.368 -0.837 RESID 38 (S): CB 63.509 63.509 63.376 0.133 RESID 38 (S): H 7.913 7.913 7.679 0.234 RESID 39 (W): N 123.095 123.095 122.568 0.527 RESID 39 (W): CA 59.870 59.870 58.519 1.351 RESID 39 (W): CB 28.721 28.721 28.356 0.365 RESID 39 (W): H 8.108 8.108 8.892 -0.784 RESID 40 (K): N 119.629 119.629 119.688 -0.059 RESID 40 (K): CA 59.525 59.525 60.388 -0.862 RESID 40 (K): CB 32.109 32.109 32.183 -0.074 RESID 40 (K): H 7.938 7.938 7.849 0.089 RESID 41 (R): N 117.834 117.834 116.877 0.957 RESID 41 (R): CA 57.857 57.857 59.284 -1.427 RESID 41 (R): CB 30.203 30.203 29.876 0.327 RESID 41 (R): H 7.863 7.863 7.919 -0.056 RESID 42 (H): N 115.774 115.774 116.959 -1.185 RESID 42 (H): CA 57.487 57.487 58.370 -0.883 RESID 42 (H): CB 30.786 30.786 30.536 0.250 RESID 42 (H): H 7.919 7.919 7.722 0.197 RESID 43 (L): N 120.243 120.243 121.111 -0.868 RESID 43 (L): CA 56.745 56.745 56.050 0.695 RESID 43 (L): CB 42.276 42.276 41.986 0.290 RESID 43 (L): H 8.162 8.162 8.771 -0.609 RESID 44 (S): N 114.616 114.616 116.183 -1.567 RESID 44 (S): CA 60.987 60.987 62.200 -1.213 RESID 44 (S): CB 62.768 62.768 62.615 0.153 RESID 44 (S): H 8.033 8.033 8.678 -0.645 RESID 45 (R): N 120.757 120.757 122.534 -1.777 RESID 45 (R): CA 57.513 57.513 59.075 -1.562 RESID 45 (R): CB 29.462 29.462 30.184 -0.722 RESID 45 (R): H 7.763 7.763 8.087 -0.324 RESID 46 (F): N 118.237 118.237 120.099 -1.862 RESID 46 (F): CA 59.155 59.155 61.082 -1.927 RESID 46 (F): CB 39.311 39.311 39.195 0.116 RESID 46 (F): H 7.673 7.673 7.875 -0.202 RESID 47 (W): N 118.484 118.484 121.941 -3.457 RESID 47 (W): CA 58.837 58.837 59.709 -0.872 RESID 47 (W): CB 29.833 29.833 29.724 0.109 RESID 47 (W): H 7.614 7.614 8.690 -1.076 RESID 48 (N): N 114.629 114.629 118.521 -3.892 RESID 48 (N): CA 54.124 54.124 55.322 -1.198 RESID 48 (N): CB 38.887 38.887 39.040 -0.153 RESID 48 (N): H 7.811 7.811 8.392 -0.581 RESID 49 (D): N 118.029 118.029 119.415 -1.386 RESID 49 (D): CA 54.310 54.310 53.006 1.304 RESID 49 (D): CB 40.793 40.793 40.667 0.126 RESID 49 (D): H 7.775 7.775 7.736 0.039 N HA C CA CB H RESID 3 (E): 0.297 ----- ----- -1.012 -0.249 -0.346 RESID 4 (A): -0.549 ----- ----- -1.674 1.721 -0.463 RESID 5 (H): -0.081 ----- ----- -2.420 -1.041 0.408 RESID 6 (Q): 2.860 ----- ----- -1.871 -0.166 0.193 RESID 7 (A): 6.307 ----- ----- 1.101 -2.462 0.842 RESID 8 (V): 2.772 ----- ----- 1.737 -0.193 -0.352 RESID 9 (G): -2.463 ----- ----- -1.144 ----- -0.694 RESID 10 (F): 2.370 ----- ----- -0.257 0.280 0.128 RESID 11 (R): 3.939 ----- ----- -0.113 0.232 0.235 RESID 13 (S): 1.183 ----- ----- -1.865 0.380 -0.133 RESID 14 (L): 2.543 ----- ----- 1.161 -0.438 0.659 RESID 15 (T): -3.829 ----- ----- -2.802 0.415 -0.585 RESID 16 (S): 3.668 ----- ----- 1.802 -1.619 0.729 RESID 17 (D): 2.669 ----- ----- -0.104 -0.201 -0.338 RESID 18 (G): 2.899 ----- ----- 1.317 ----- 0.710 RESID 19 (A): 0.904 ----- ----- 1.149 -0.817 -0.617 RESID 20 (E): -4.433 ----- ----- -2.140 -0.191 -0.621 RESID 21 (V): 1.570 ----- ----- -2.649 0.560 -0.047 RESID 22 (E): 3.912 ----- ----- -1.645 -0.100 -0.134 RESID 23 (L): 0.911 ----- ----- 0.615 -0.800 0.084 RESID 24 (S): -5.826 ----- ----- -1.966 2.304 -1.582 RESID 25 (A): 0.289 ----- ----- -0.718 -0.211 0.093 RESID 27 (V): 0.416 ----- ----- 0.193 0.398 -0.178 RESID 28 (L): -0.196 ----- ----- -0.314 0.139 0.056 RESID 29 (Q): -0.850 ----- ----- -0.179 -0.155 -0.633 RESID 30 (E): -2.083 ----- ----- -0.194 -0.481 -0.096 RESID 31 (I): -0.536 ----- ----- 0.138 -0.355 0.116 RESID 32 (Y): -0.121 ----- ----- -0.851 -0.067 -0.016 RESID 33 (L): -0.515 ----- ----- -0.140 0.054 -0.044 RESID 34 (S): -0.511 ----- ----- 0.134 1.159 -0.421 RESID 35 (G): 0.515 ----- ----- 0.585 ----- 0.189 RESID 36 (L): -0.372 ----- ----- 0.637 0.431 0.755 RESID 37 (R): 0.557 ----- ----- -0.509 0.217 0.438 RESID 38 (S): -0.767 ----- ----- -0.837 0.133 0.234 RESID 39 (W): 0.527 ----- ----- 1.351 0.365 -0.784 RESID 40 (K): -0.059 ----- ----- -0.862 -0.074 0.089 RESID 41 (R): 0.957 ----- ----- -1.427 0.327 -0.056 RESID 42 (H): -1.185 ----- ----- -0.883 0.250 0.197 RESID 43 (L): -0.868 ----- ----- 0.695 0.290 -0.609 RESID 44 (S): -1.567 ----- ----- -1.213 0.153 -0.645 RESID 45 (R): -1.777 ----- ----- -1.562 -0.722 -0.324 RESID 46 (F): -1.862 ----- ----- -1.927 0.116 -0.202 RESID 47 (W): -3.457 ----- ----- -0.872 0.109 -1.076 RESID 48 (N): -3.892 ----- ----- -1.198 -0.153 -0.581 RESID 49 (D): -1.386 ----- ----- 1.304 0.126 0.039 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 46 Average Difference: -0.147 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 46 Average Difference: 0.445 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 43 Average Difference: 0.057 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 46 Average Difference: 0.104 +/- 0.507 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 126.893 0.507 RESID 2 (A): CA 52.536 52.536 54.326 -1.790 RESID 2 (A): CB 19.031 19.031 19.100 -0.069 RESID 2 (A): H 8.593 8.593 8.627 -0.034 RESID 3 (E): N 120.977 120.977 118.210 2.767 RESID 3 (E): CA 56.295 56.295 57.892 -1.597 RESID 3 (E): CB 29.939 29.939 29.454 0.485 RESID 3 (E): H 8.301 8.301 8.288 0.013 RESID 4 (A): N 125.568 125.568 122.124 3.444 RESID 4 (A): CA 52.509 52.509 53.593 -1.084 RESID 4 (A): CB 19.084 19.084 19.046 0.038 RESID 4 (A): H 8.229 8.229 7.711 0.518 RESID 5 (H): N 117.815 117.815 119.101 -1.286 RESID 5 (H): CA 55.157 55.157 56.480 -1.323 RESID 5 (H): CB 28.827 28.827 29.999 -1.172 RESID 5 (H): H 8.363 8.363 7.638 0.725 RESID 6 (Q): N 121.556 121.556 122.930 -1.374 RESID 6 (Q): CA 55.739 55.739 54.492 1.247 RESID 6 (Q): CB 29.409 29.409 32.033 -2.624 RESID 6 (Q): H 8.289 8.289 8.056 0.233 RESID 7 (A): N 126.411 126.411 123.998 2.413 RESID 7 (A): CA 52.404 52.404 52.172 0.232 RESID 7 (A): CB 18.978 18.978 19.280 -0.302 RESID 7 (A): H 8.311 8.311 8.378 -0.067 RESID 8 (V): N 119.771 119.771 122.280 -2.509 RESID 8 (V): CA 62.491 62.491 63.285 -0.794 RESID 8 (V): CB 32.586 32.586 32.105 0.481 RESID 8 (V): H 8.018 8.018 8.254 -0.236 RESID 9 (G): N 112.108 112.108 105.528 6.580 RESID 9 (G): CA 45.044 45.044 44.083 0.961 RESID 9 (G): H 8.243 8.243 7.726 0.517 RESID 10 (F): N 120.842 120.842 121.233 -0.391 RESID 10 (F): CA 57.725 57.725 60.010 -2.284 RESID 10 (F): CB 39.628 39.628 39.373 0.255 RESID 10 (F): H 7.983 7.983 8.494 -0.511 RESID 11 (R): N 125.277 125.277 119.142 6.135 RESID 11 (R): CA 53.410 53.410 54.008 -0.598 RESID 11 (R): CB 30.574 30.574 30.527 0.047 RESID 11 (R): H 8.016 8.016 7.911 0.105 RESID 13 (S): N 115.938 115.938 112.518 3.420 RESID 13 (S): CA 58.043 58.043 59.888 -1.845 RESID 13 (S): CB 63.774 63.774 63.020 0.753 RESID 13 (S): H 8.197 8.197 8.339 -0.142 RESID 14 (L): N 124.186 124.186 121.564 2.622 RESID 14 (L): CA 55.422 55.422 54.868 0.554 RESID 14 (L): CB 42.329 42.329 42.719 -0.390 RESID 14 (L): H 8.256 8.256 8.332 -0.076 RESID 15 (T): N 112.858 112.858 116.073 -3.215 RESID 15 (T): CA 61.379 61.379 61.555 -0.176 RESID 15 (T): CB 69.810 69.810 69.498 0.312 RESID 15 (T): H 7.913 7.913 8.356 -0.443 RESID 16 (S): N 117.578 117.578 118.509 -0.931 RESID 16 (S): CA 58.678 58.678 58.385 0.293 RESID 16 (S): CB 63.668 63.668 63.941 -0.273 RESID 16 (S): H 8.154 8.154 7.623 0.531 RESID 17 (D): N 122.030 122.030 123.281 -1.251 RESID 17 (D): CA 54.680 54.680 54.978 -0.298 RESID 17 (D): CB 40.899 40.899 40.975 -0.076 RESID 17 (D): H 8.263 8.263 8.443 -0.180 RESID 18 (G): N 108.815 108.815 108.060 0.755 RESID 18 (G): CA 45.758 45.758 45.197 0.561 RESID 18 (G): H 8.239 8.239 8.127 0.112 RESID 19 (A): N 123.128 123.128 122.820 0.308 RESID 19 (A): CA 53.164 53.164 51.300 1.865 RESID 19 (A): CB 19.084 19.084 20.988 -1.904 RESID 19 (A): H 8.001 8.001 7.932 0.069 RESID 20 (E): N 117.663 117.663 121.681 -4.018 RESID 20 (E): CA 57.275 57.275 56.035 1.240 RESID 20 (E): CB 29.250 29.250 30.308 -1.058 RESID 20 (E): H 8.231 8.231 8.416 -0.185 RESID 21 (V): N 119.044 119.044 120.050 -1.006 RESID 21 (V): CA 62.755 62.755 64.658 -1.903 RESID 21 (V): CB 32.268 32.268 31.995 0.273 RESID 21 (V): H 7.767 7.767 8.575 -0.808 RESID 22 (E): N 121.765 121.765 117.849 3.916 RESID 22 (E): CA 56.613 56.613 58.432 -1.819 RESID 22 (E): CB 29.833 29.833 29.507 0.326 RESID 22 (E): H 7.969 7.969 8.159 -0.190 RESID 23 (L): N 120.996 120.996 118.376 2.620 RESID 23 (L): CA 54.310 54.310 56.397 -2.087 RESID 23 (L): CB 42.223 42.223 42.305 -0.082 RESID 23 (L): H 7.917 7.917 7.451 0.466 RESID 24 (S): N 114.702 114.702 114.917 -0.215 RESID 24 (S): CA 57.593 57.593 58.782 -1.189 RESID 24 (S): CB 64.515 64.515 62.386 2.129 RESID 24 (S): H 7.564 7.564 7.480 0.084 RESID 25 (A): N 125.059 125.059 131.395 -6.336 RESID 25 (A): CA 55.898 55.898 55.604 0.294 RESID 25 (A): CB 16.330 16.330 16.959 -0.629 RESID 25 (A): H 8.630 8.630 8.248 0.382 RESID 27 (V): N 118.016 118.016 116.994 1.022 RESID 27 (V): CA 65.826 65.826 65.785 0.040 RESID 27 (V): CB 31.686 31.686 31.609 0.077 RESID 27 (V): H 7.294 7.294 7.512 -0.218 RESID 28 (L): N 119.933 119.933 119.592 0.341 RESID 28 (L): CA 57.990 57.990 58.084 -0.094 RESID 28 (L): CB 41.429 41.429 41.355 0.074 RESID 28 (L): H 7.939 7.939 7.533 0.406 RESID 29 (Q): N 117.644 117.644 118.138 -0.494 RESID 29 (Q): CA 59.367 59.367 59.373 -0.007 RESID 29 (Q): CB 28.297 28.297 28.429 -0.132 RESID 29 (Q): H 8.179 8.179 7.788 0.391 RESID 30 (E): N 118.389 118.389 120.979 -2.590 RESID 30 (E): CA 59.128 59.128 59.411 -0.283 RESID 30 (E): CB 29.038 29.038 29.620 -0.582 RESID 30 (E): H 7.752 7.752 8.191 -0.439 RESID 31 (I): N 120.796 120.796 120.669 0.127 RESID 31 (I): CA 65.509 65.509 65.336 0.173 RESID 31 (I): CB 37.775 37.775 38.050 -0.275 RESID 31 (I): H 8.131 8.131 8.364 -0.233 RESID 32 (Y): N 120.550 120.550 120.910 -0.360 RESID 32 (Y): CA 61.405 61.405 62.036 -0.631 RESID 32 (Y): CB 38.358 38.358 38.471 -0.113 RESID 32 (Y): H 8.214 8.214 8.303 -0.089 RESID 33 (L): N 117.578 117.578 119.538 -1.960 RESID 33 (L): CA 57.513 57.513 57.260 0.253 RESID 33 (L): CB 41.657 41.657 41.718 -0.061 RESID 33 (L): H 8.347 8.347 8.331 0.016 RESID 34 (S): N 114.635 114.635 114.484 0.151 RESID 34 (S): CA 61.405 61.405 61.241 0.164 RESID 34 (S): CB 63.403 63.403 62.780 0.623 RESID 34 (S): H 7.986 7.986 8.369 -0.383 RESID 35 (G): N 110.749 110.749 110.450 0.299 RESID 35 (G): CA 46.897 46.897 46.386 0.511 RESID 35 (G): H 8.302 8.302 8.101 0.201 RESID 36 (L): N 121.632 121.632 122.001 -0.369 RESID 36 (L): CA 57.619 57.619 56.920 0.698 RESID 36 (L): CB 41.799 41.799 41.380 0.419 RESID 36 (L): H 8.194 8.194 7.279 0.915 RESID 37 (R): N 118.274 118.274 118.110 0.164 RESID 37 (R): CA 59.049 59.049 59.687 -0.638 RESID 37 (R): CB 30.044 30.044 29.953 0.091 RESID 37 (R): H 7.934 7.934 7.479 0.455 RESID 38 (S): N 114.239 114.239 115.941 -1.702 RESID 38 (S): CA 60.531 60.531 61.214 -0.683 RESID 38 (S): CB 63.509 63.509 63.221 0.288 RESID 38 (S): H 7.913 7.913 7.628 0.285 RESID 39 (W): N 123.095 123.095 122.594 0.501 RESID 39 (W): CA 59.870 59.870 58.490 1.380 RESID 39 (W): CB 28.721 28.721 28.329 0.392 RESID 39 (W): H 8.108 8.108 8.723 -0.615 RESID 40 (K): N 119.629 119.629 118.857 0.772 RESID 40 (K): CA 59.525 59.525 59.825 -0.300 RESID 40 (K): CB 32.109 32.109 31.938 0.171 RESID 40 (K): H 7.938 7.938 7.905 0.033 RESID 41 (R): N 117.834 117.834 117.437 0.397 RESID 41 (R): CA 57.857 57.857 58.916 -1.059 RESID 41 (R): CB 30.203 30.203 30.137 0.066 RESID 41 (R): H 7.863 7.863 7.618 0.245 RESID 42 (H): N 115.774 115.774 117.406 -1.632 RESID 42 (H): CA 57.487 57.487 59.232 -1.745 RESID 42 (H): CB 30.786 30.786 30.032 0.754 RESID 42 (H): H 7.919 7.919 7.715 0.204 RESID 43 (L): N 120.243 120.243 119.679 0.564 RESID 43 (L): CA 56.745 56.745 55.668 1.077 RESID 43 (L): CB 42.276 42.276 41.344 0.932 RESID 43 (L): H 8.162 8.162 8.906 -0.744 RESID 44 (S): N 114.616 114.616 116.679 -2.063 RESID 44 (S): CA 60.987 60.987 62.546 -1.559 RESID 44 (S): CB 62.768 62.768 62.656 0.112 RESID 44 (S): H 8.033 8.033 8.207 -0.174 RESID 45 (R): N 120.757 120.757 121.249 -0.492 RESID 45 (R): CA 57.513 57.513 59.345 -1.832 RESID 45 (R): CB 29.462 29.462 29.966 -0.504 RESID 45 (R): H 7.763 7.763 8.180 -0.417 RESID 46 (F): N 118.237 118.237 119.693 -1.456 RESID 46 (F): CA 59.155 59.155 60.710 -1.555 RESID 46 (F): CB 39.311 39.311 38.891 0.420 RESID 46 (F): H 7.673 7.673 8.167 -0.494 RESID 47 (W): N 118.484 118.484 120.350 -1.866 RESID 47 (W): CA 58.837 58.837 59.521 -0.684 RESID 47 (W): CB 29.833 29.833 29.723 0.110 RESID 47 (W): H 7.614 7.614 8.573 -0.959 RESID 48 (N): N 114.629 114.629 116.482 -1.853 RESID 48 (N): CA 54.124 54.124 55.038 -0.914 RESID 48 (N): CB 38.887 38.887 38.418 0.469 RESID 48 (N): H 7.811 7.811 8.001 -0.190 RESID 49 (D): N 118.029 118.029 119.746 -1.717 RESID 49 (D): CA 54.310 54.310 53.040 1.270 RESID 49 (D): CB 40.793 40.793 40.444 0.349 RESID 49 (D): H 7.775 7.775 7.310 0.465 N HA C CA CB H RESID 3 (E): 2.767 ----- ----- -1.597 0.485 0.013 RESID 4 (A): 3.444 ----- ----- -1.084 0.038 0.518 RESID 5 (H): -1.286 ----- ----- -1.323 -1.172 0.725 RESID 6 (Q): -1.374 ----- ----- 1.247 -2.624 0.233 RESID 7 (A): 2.413 ----- ----- 0.232 -0.302 -0.067 RESID 8 (V): -2.509 ----- ----- -0.794 0.481 -0.236 RESID 9 (G): 6.580 ----- ----- 0.961 ----- 0.517 RESID 10 (F): -0.391 ----- ----- -2.284 0.255 -0.511 RESID 11 (R): 6.135 ----- ----- -0.598 0.047 0.105 RESID 13 (S): 3.420 ----- ----- -1.845 0.753 -0.142 RESID 14 (L): 2.622 ----- ----- 0.554 -0.390 -0.076 RESID 15 (T): -3.215 ----- ----- -0.176 0.312 -0.443 RESID 16 (S): -0.931 ----- ----- 0.293 -0.273 0.531 RESID 17 (D): -1.251 ----- ----- -0.298 -0.076 -0.180 RESID 18 (G): 0.755 ----- ----- 0.561 ----- 0.112 RESID 19 (A): 0.308 ----- ----- 1.865 -1.904 0.069 RESID 20 (E): -4.018 ----- ----- 1.240 -1.058 -0.185 RESID 21 (V): -1.006 ----- ----- -1.903 0.273 -0.808 RESID 22 (E): 3.916 ----- ----- -1.819 0.326 -0.190 RESID 23 (L): 2.620 ----- ----- -2.087 -0.082 0.466 RESID 24 (S): -0.215 ----- ----- -1.189 2.129 0.084 RESID 25 (A): -6.336 ----- ----- 0.294 -0.629 0.382 RESID 27 (V): 1.022 ----- ----- 0.040 0.077 -0.218 RESID 28 (L): 0.341 ----- ----- -0.094 0.074 0.406 RESID 29 (Q): -0.494 ----- ----- -0.007 -0.132 0.391 RESID 30 (E): -2.590 ----- ----- -0.283 -0.582 -0.439 RESID 31 (I): 0.127 ----- ----- 0.173 -0.275 -0.233 RESID 32 (Y): -0.360 ----- ----- -0.631 -0.113 -0.089 RESID 33 (L): -1.960 ----- ----- 0.253 -0.061 0.016 RESID 34 (S): 0.151 ----- ----- 0.164 0.623 -0.383 RESID 35 (G): 0.299 ----- ----- 0.511 ----- 0.201 RESID 36 (L): -0.369 ----- ----- 0.698 0.419 0.915 RESID 37 (R): 0.164 ----- ----- -0.638 0.091 0.455 RESID 38 (S): -1.702 ----- ----- -0.683 0.288 0.285 RESID 39 (W): 0.501 ----- ----- 1.380 0.392 -0.615 RESID 40 (K): 0.772 ----- ----- -0.300 0.171 0.033 RESID 41 (R): 0.397 ----- ----- -1.059 0.066 0.245 RESID 42 (H): -1.632 ----- ----- -1.745 0.754 0.204 RESID 43 (L): 0.564 ----- ----- 1.077 0.932 -0.744 RESID 44 (S): -2.063 ----- ----- -1.559 0.112 -0.174 RESID 45 (R): -0.492 ----- ----- -1.832 -0.504 -0.417 RESID 46 (F): -1.456 ----- ----- -1.555 0.420 -0.494 RESID 47 (W): -1.866 ----- ----- -0.684 0.110 -0.959 RESID 48 (N): -1.853 ----- ----- -0.914 0.469 -0.190 RESID 49 (D): -1.717 ----- ----- 1.270 0.349 0.465 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 46 Average Difference: 0.027 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 46 Average Difference: 0.390 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.734 ppm Count: 43 Average Difference: -0.005 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 46 Average Difference: 0.010 +/- 0.413 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 122.317 5.083 RESID 2 (A): CA 52.536 52.536 54.314 -1.778 RESID 2 (A): CB 19.031 19.031 18.976 0.055 RESID 2 (A): H 8.593 8.593 8.176 0.417 RESID 3 (E): N 120.977 120.977 118.521 2.456 RESID 3 (E): CA 56.295 56.295 56.700 -0.405 RESID 3 (E): CB 29.939 29.939 29.676 0.263 RESID 3 (E): H 8.301 8.301 8.393 -0.092 RESID 4 (A): N 125.568 125.568 122.325 3.243 RESID 4 (A): CA 52.509 52.509 52.217 0.292 RESID 4 (A): CB 19.084 19.084 19.449 -0.365 RESID 4 (A): H 8.229 8.229 7.563 0.666 RESID 5 (H): N 117.815 117.815 119.837 -2.022 RESID 5 (H): CA 55.157 55.157 58.555 -3.398 RESID 5 (H): CB 28.827 28.827 30.100 -1.273 RESID 5 (H): H 8.363 8.363 8.360 0.003 RESID 6 (Q): N 121.556 121.556 117.442 4.114 RESID 6 (Q): CA 55.739 55.739 57.687 -1.948 RESID 6 (Q): CB 29.409 29.409 27.741 1.668 RESID 6 (Q): H 8.289 8.289 8.482 -0.193 RESID 7 (A): N 126.411 126.411 123.512 2.899 RESID 7 (A): CA 52.404 52.404 53.399 -0.995 RESID 7 (A): CB 18.978 18.978 19.223 -0.245 RESID 7 (A): H 8.311 8.311 8.534 -0.223 RESID 8 (V): N 119.771 119.771 119.099 0.672 RESID 8 (V): CA 62.491 62.491 61.875 0.616 RESID 8 (V): CB 32.586 32.586 33.361 -0.775 RESID 8 (V): H 8.018 8.018 7.644 0.374 RESID 9 (G): N 112.108 112.108 113.971 -1.863 RESID 9 (G): CA 45.044 45.044 45.695 -0.651 RESID 9 (G): H 8.243 8.243 8.263 -0.020 RESID 10 (F): N 120.842 120.842 116.306 4.536 RESID 10 (F): CA 57.725 57.725 55.992 1.734 RESID 10 (F): CB 39.628 39.628 42.425 -2.797 RESID 10 (F): H 7.983 7.983 7.337 0.646 RESID 11 (R): N 125.277 125.277 122.752 2.525 RESID 11 (R): CA 53.410 53.410 54.923 -1.513 RESID 11 (R): CB 30.574 30.574 31.030 -0.456 RESID 11 (R): H 8.016 8.016 8.628 -0.612 RESID 13 (S): N 115.938 115.938 114.171 1.767 RESID 13 (S): CA 58.043 58.043 58.736 -0.693 RESID 13 (S): CB 63.774 63.774 63.996 -0.222 RESID 13 (S): H 8.197 8.197 7.914 0.283 RESID 14 (L): N 124.186 124.186 123.895 0.291 RESID 14 (L): CA 55.422 55.422 54.011 1.411 RESID 14 (L): CB 42.329 42.329 42.220 0.109 RESID 14 (L): H 8.256 8.256 8.450 -0.194 RESID 15 (T): N 112.858 112.858 115.828 -2.970 RESID 15 (T): CA 61.379 61.379 61.846 -0.467 RESID 15 (T): CB 69.810 69.810 69.784 0.026 RESID 15 (T): H 7.913 7.913 8.125 -0.212 RESID 16 (S): N 117.578 117.578 114.331 3.247 RESID 16 (S): CA 58.678 58.678 59.632 -0.954 RESID 16 (S): CB 63.668 63.668 62.531 1.137 RESID 16 (S): H 8.154 8.154 8.725 -0.571 RESID 17 (D): N 122.030 122.030 122.334 -0.304 RESID 17 (D): CA 54.680 54.680 53.858 0.823 RESID 17 (D): CB 40.899 40.899 40.931 -0.032 RESID 17 (D): H 8.263 8.263 8.364 -0.101 RESID 18 (G): N 108.815 108.815 108.227 0.588 RESID 18 (G): CA 45.758 45.758 44.292 1.466 RESID 18 (G): H 8.239 8.239 7.593 0.646 RESID 19 (A): N 123.128 123.128 122.260 0.868 RESID 19 (A): CA 53.164 53.164 52.512 0.652 RESID 19 (A): CB 19.084 19.084 19.503 -0.419 RESID 19 (A): H 8.001 8.001 8.069 -0.068 RESID 20 (E): N 117.663 117.663 118.460 -0.797 RESID 20 (E): CA 57.275 57.275 56.975 0.300 RESID 20 (E): CB 29.250 29.250 28.078 1.172 RESID 20 (E): H 8.231 8.231 8.783 -0.552 RESID 21 (V): N 119.044 119.044 117.507 1.537 RESID 21 (V): CA 62.755 62.755 65.041 -2.286 RESID 21 (V): CB 32.268 32.268 31.970 0.298 RESID 21 (V): H 7.767 7.767 8.042 -0.275 RESID 22 (E): N 121.765 121.765 118.004 3.761 RESID 22 (E): CA 56.613 56.613 58.085 -1.472 RESID 22 (E): CB 29.833 29.833 29.583 0.250 RESID 22 (E): H 7.969 7.969 8.290 -0.321 RESID 23 (L): N 120.996 120.996 119.892 1.104 RESID 23 (L): CA 54.310 54.310 53.575 0.735 RESID 23 (L): CB 42.223 42.223 43.629 -1.406 RESID 23 (L): H 7.917 7.917 7.151 0.766 RESID 24 (S): N 114.702 114.702 123.526 -8.824 RESID 24 (S): CA 57.593 57.593 59.082 -1.489 RESID 24 (S): CB 64.515 64.515 61.879 2.636 RESID 24 (S): H 7.564 7.564 9.103 -1.539 RESID 25 (A): N 125.059 125.059 125.422 -0.363 RESID 25 (A): CA 55.898 55.898 56.375 -0.477 RESID 25 (A): CB 16.330 16.330 16.424 -0.094 RESID 25 (A): H 8.630 8.630 8.744 -0.114 RESID 27 (V): N 118.016 118.016 117.717 0.299 RESID 27 (V): CA 65.826 65.826 65.835 -0.009 RESID 27 (V): CB 31.686 31.686 31.355 0.331 RESID 27 (V): H 7.294 7.294 7.407 -0.113 RESID 28 (L): N 119.933 119.933 120.339 -0.406 RESID 28 (L): CA 57.990 57.990 58.282 -0.291 RESID 28 (L): CB 41.429 41.429 41.206 0.223 RESID 28 (L): H 7.939 7.939 8.041 -0.102 RESID 29 (Q): N 117.644 117.644 118.034 -0.390 RESID 29 (Q): CA 59.367 59.367 58.897 0.471 RESID 29 (Q): CB 28.297 28.297 27.982 0.315 RESID 29 (Q): H 8.179 8.179 8.781 -0.602 RESID 30 (E): N 118.389 118.389 120.731 -2.342 RESID 30 (E): CA 59.128 59.128 59.297 -0.169 RESID 30 (E): CB 29.038 29.038 29.526 -0.489 RESID 30 (E): H 7.752 7.752 7.914 -0.162 RESID 31 (I): N 120.796 120.796 120.745 0.051 RESID 31 (I): CA 65.509 65.509 65.350 0.159 RESID 31 (I): CB 37.775 37.775 37.909 -0.134 RESID 31 (I): H 8.131 8.131 8.165 -0.034 RESID 32 (Y): N 120.550 120.550 120.741 -0.191 RESID 32 (Y): CA 61.405 61.405 62.177 -0.772 RESID 32 (Y): CB 38.358 38.358 38.425 -0.067 RESID 32 (Y): H 8.214 8.214 8.306 -0.092 RESID 33 (L): N 117.578 117.578 118.503 -0.925 RESID 33 (L): CA 57.513 57.513 57.876 -0.363 RESID 33 (L): CB 41.657 41.657 41.539 0.117 RESID 33 (L): H 8.347 8.347 8.488 -0.141 RESID 34 (S): N 114.635 114.635 115.018 -0.383 RESID 34 (S): CA 61.405 61.405 61.908 -0.503 RESID 34 (S): CB 63.403 63.403 62.849 0.554 RESID 34 (S): H 7.986 7.986 8.380 -0.394 RESID 35 (G): N 110.749 110.749 109.960 0.789 RESID 35 (G): CA 46.897 46.897 46.550 0.347 RESID 35 (G): H 8.302 8.302 8.076 0.226 RESID 36 (L): N 121.632 121.632 122.025 -0.393 RESID 36 (L): CA 57.619 57.619 56.923 0.696 RESID 36 (L): CB 41.799 41.799 41.398 0.401 RESID 36 (L): H 8.194 8.194 7.284 0.910 RESID 37 (R): N 118.274 118.274 117.675 0.599 RESID 37 (R): CA 59.049 59.049 59.541 -0.492 RESID 37 (R): CB 30.044 30.044 29.833 0.211 RESID 37 (R): H 7.934 7.934 7.481 0.453 RESID 38 (S): N 114.239 114.239 115.035 -0.796 RESID 38 (S): CA 60.531 60.531 60.873 -0.342 RESID 38 (S): CB 63.509 63.509 63.306 0.203 RESID 38 (S): H 7.913 7.913 7.603 0.310 RESID 39 (W): N 123.095 123.095 122.217 0.878 RESID 39 (W): CA 59.870 59.870 58.639 1.231 RESID 39 (W): CB 28.721 28.721 28.566 0.155 RESID 39 (W): H 8.108 8.108 8.699 -0.591 RESID 40 (K): N 119.629 119.629 118.934 0.695 RESID 40 (K): CA 59.525 59.525 59.679 -0.154 RESID 40 (K): CB 32.109 32.109 31.917 0.192 RESID 40 (K): H 7.938 7.938 7.877 0.061 RESID 41 (R): N 117.834 117.834 118.461 -0.627 RESID 41 (R): CA 57.857 57.857 58.999 -1.142 RESID 41 (R): CB 30.203 30.203 29.963 0.240 RESID 41 (R): H 7.863 7.863 7.650 0.213 RESID 42 (H): N 115.774 115.774 116.234 -0.460 RESID 42 (H): CA 57.487 57.487 58.721 -1.234 RESID 42 (H): CB 30.786 30.786 30.274 0.512 RESID 42 (H): H 7.919 7.919 7.508 0.411 RESID 43 (L): N 120.243 120.243 120.503 -0.260 RESID 43 (L): CA 56.745 56.745 55.165 1.580 RESID 43 (L): CB 42.276 42.276 42.122 0.154 RESID 43 (L): H 8.162 8.162 8.757 -0.595 RESID 44 (S): N 114.616 114.616 116.464 -1.848 RESID 44 (S): CA 60.987 60.987 62.565 -1.578 RESID 44 (S): CB 62.768 62.768 62.763 0.005 RESID 44 (S): H 8.033 8.033 8.174 -0.141 RESID 45 (R): N 120.757 120.757 120.335 0.422 RESID 45 (R): CA 57.513 57.513 59.366 -1.853 RESID 45 (R): CB 29.462 29.462 29.750 -0.288 RESID 45 (R): H 7.763 7.763 8.111 -0.348 RESID 46 (F): N 118.237 118.237 118.344 -0.107 RESID 46 (F): CA 59.155 59.155 61.017 -1.862 RESID 46 (F): CB 39.311 39.311 38.695 0.616 RESID 46 (F): H 7.673 7.673 8.121 -0.448 RESID 47 (W): N 118.484 118.484 122.022 -3.538 RESID 47 (W): CA 58.837 58.837 60.733 -1.896 RESID 47 (W): CB 29.833 29.833 29.696 0.137 RESID 47 (W): H 7.614 7.614 8.943 -1.329 RESID 48 (N): N 114.629 114.629 118.245 -3.616 RESID 48 (N): CA 54.124 54.124 55.588 -1.464 RESID 48 (N): CB 38.887 38.887 38.367 0.520 RESID 48 (N): H 7.811 7.811 8.460 -0.649 RESID 49 (D): N 118.029 118.029 119.181 -1.152 RESID 49 (D): CA 54.310 54.310 55.910 -1.600 RESID 49 (D): CB 40.793 40.793 40.816 -0.022 RESID 49 (D): H 7.775 7.775 7.745 0.030 N HA C CA CB H RESID 3 (E): 2.456 ----- ----- -0.405 0.263 -0.092 RESID 4 (A): 3.243 ----- ----- 0.292 -0.365 0.666 RESID 5 (H): -2.022 ----- ----- -3.398 -1.273 0.003 RESID 6 (Q): 4.114 ----- ----- -1.948 1.668 -0.193 RESID 7 (A): 2.899 ----- ----- -0.995 -0.245 -0.223 RESID 8 (V): 0.672 ----- ----- 0.616 -0.775 0.374 RESID 9 (G): -1.863 ----- ----- -0.651 ----- -0.020 RESID 10 (F): 4.536 ----- ----- 1.734 -2.797 0.646 RESID 11 (R): 2.525 ----- ----- -1.513 -0.456 -0.612 RESID 13 (S): 1.767 ----- ----- -0.693 -0.222 0.283 RESID 14 (L): 0.291 ----- ----- 1.411 0.109 -0.194 RESID 15 (T): -2.970 ----- ----- -0.467 0.026 -0.212 RESID 16 (S): 3.247 ----- ----- -0.954 1.137 -0.571 RESID 17 (D): -0.304 ----- ----- 0.823 -0.032 -0.101 RESID 18 (G): 0.588 ----- ----- 1.466 ----- 0.646 RESID 19 (A): 0.868 ----- ----- 0.652 -0.419 -0.068 RESID 20 (E): -0.797 ----- ----- 0.300 1.172 -0.552 RESID 21 (V): 1.537 ----- ----- -2.286 0.298 -0.275 RESID 22 (E): 3.761 ----- ----- -1.472 0.250 -0.321 RESID 23 (L): 1.104 ----- ----- 0.735 -1.406 0.766 RESID 24 (S): -8.824 ----- ----- -1.489 2.636 -1.539 RESID 25 (A): -0.363 ----- ----- -0.477 -0.094 -0.114 RESID 27 (V): 0.299 ----- ----- -0.009 0.331 -0.113 RESID 28 (L): -0.406 ----- ----- -0.291 0.223 -0.102 RESID 29 (Q): -0.390 ----- ----- 0.471 0.315 -0.602 RESID 30 (E): -2.342 ----- ----- -0.169 -0.489 -0.162 RESID 31 (I): 0.051 ----- ----- 0.159 -0.134 -0.034 RESID 32 (Y): -0.191 ----- ----- -0.772 -0.067 -0.092 RESID 33 (L): -0.925 ----- ----- -0.363 0.117 -0.141 RESID 34 (S): -0.383 ----- ----- -0.503 0.554 -0.394 RESID 35 (G): 0.789 ----- ----- 0.347 ----- 0.226 RESID 36 (L): -0.393 ----- ----- 0.696 0.401 0.910 RESID 37 (R): 0.599 ----- ----- -0.492 0.211 0.453 RESID 38 (S): -0.796 ----- ----- -0.342 0.203 0.310 RESID 39 (W): 0.878 ----- ----- 1.231 0.155 -0.591 RESID 40 (K): 0.695 ----- ----- -0.154 0.192 0.061 RESID 41 (R): -0.627 ----- ----- -1.142 0.240 0.213 RESID 42 (H): -0.460 ----- ----- -1.234 0.512 0.411 RESID 43 (L): -0.260 ----- ----- 1.580 0.154 -0.595 RESID 44 (S): -1.848 ----- ----- -1.578 0.005 -0.141 RESID 45 (R): 0.422 ----- ----- -1.853 -0.288 -0.348 RESID 46 (F): -0.107 ----- ----- -1.862 0.616 -0.448 RESID 47 (W): -3.538 ----- ----- -1.896 0.137 -1.329 RESID 48 (N): -3.616 ----- ----- -1.464 0.520 -0.649 RESID 49 (D): -1.152 ----- ----- -1.600 -0.022 0.030 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 46 Average Difference: -0.171 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 46 Average Difference: 0.473 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 43 Average Difference: -0.079 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 46 Average Difference: 0.096 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 125.763 1.637 RESID 2 (A): CA 52.536 52.536 51.693 0.843 RESID 2 (A): CB 19.031 19.031 19.916 -0.885 RESID 2 (A): H 8.593 8.593 8.347 0.246 RESID 3 (E): N 120.977 120.977 120.342 0.635 RESID 3 (E): CA 56.295 56.295 57.441 -1.146 RESID 3 (E): CB 29.939 29.939 30.024 -0.085 RESID 3 (E): H 8.301 8.301 8.537 -0.236 RESID 4 (A): N 125.568 125.568 119.922 5.646 RESID 4 (A): CA 52.509 52.509 51.351 1.158 RESID 4 (A): CB 19.084 19.084 20.430 -1.346 RESID 4 (A): H 8.229 8.229 7.383 0.846 RESID 5 (H): N 117.815 117.815 118.895 -1.080 RESID 5 (H): CA 55.157 55.157 59.626 -4.469 RESID 5 (H): CB 28.827 28.827 30.348 -1.520 RESID 5 (H): H 8.363 8.363 8.978 -0.615 RESID 6 (Q): N 121.556 121.556 117.794 3.762 RESID 6 (Q): CA 55.739 55.739 58.115 -2.377 RESID 6 (Q): CB 29.409 29.409 28.349 1.060 RESID 6 (Q): H 8.289 8.289 8.260 0.029 RESID 7 (A): N 126.411 126.411 120.738 5.673 RESID 7 (A): CA 52.404 52.404 53.205 -0.801 RESID 7 (A): CB 18.978 18.978 19.080 -0.102 RESID 7 (A): H 8.311 8.311 7.891 0.420 RESID 8 (V): N 119.771 119.771 117.193 2.578 RESID 8 (V): CA 62.491 62.491 61.410 1.081 RESID 8 (V): CB 32.586 32.586 34.600 -2.014 RESID 8 (V): H 8.018 8.018 7.360 0.658 RESID 9 (G): N 112.108 112.108 112.816 -0.708 RESID 9 (G): CA 45.044 45.044 44.865 0.178 RESID 9 (G): H 8.243 8.243 7.790 0.453 RESID 10 (F): N 120.842 120.842 120.156 0.686 RESID 10 (F): CA 57.725 57.725 58.518 -0.793 RESID 10 (F): CB 39.628 39.628 39.928 -0.300 RESID 10 (F): H 7.983 7.983 8.422 -0.439 RESID 11 (R): N 125.277 125.277 123.423 1.854 RESID 11 (R): CA 53.410 53.410 54.552 -1.142 RESID 11 (R): CB 30.574 30.574 30.607 -0.033 RESID 11 (R): H 8.016 8.016 8.553 -0.537 RESID 13 (S): N 115.938 115.938 115.288 0.650 RESID 13 (S): CA 58.043 58.043 60.295 -2.252 RESID 13 (S): CB 63.774 63.774 63.337 0.437 RESID 13 (S): H 8.197 8.197 8.519 -0.322 RESID 14 (L): N 124.186 124.186 120.185 4.001 RESID 14 (L): CA 55.422 55.422 57.047 -1.625 RESID 14 (L): CB 42.329 42.329 41.694 0.635 RESID 14 (L): H 8.256 8.256 7.820 0.436 RESID 15 (T): N 112.858 112.858 113.762 -0.904 RESID 15 (T): CA 61.379 61.379 64.734 -3.355 RESID 15 (T): CB 69.810 69.810 68.933 0.877 RESID 15 (T): H 7.913 7.913 7.890 0.023 RESID 16 (S): N 117.578 117.578 116.304 1.274 RESID 16 (S): CA 58.678 58.678 57.284 1.394 RESID 16 (S): CB 63.668 63.668 64.808 -1.140 RESID 16 (S): H 8.154 8.154 7.693 0.461 RESID 17 (D): N 122.030 122.030 118.499 3.531 RESID 17 (D): CA 54.680 54.680 53.728 0.952 RESID 17 (D): CB 40.899 40.899 40.612 0.287 RESID 17 (D): H 8.263 8.263 8.421 -0.158 RESID 18 (G): N 108.815 108.815 106.369 2.446 RESID 18 (G): CA 45.758 45.758 44.655 1.103 RESID 18 (G): H 8.239 8.239 8.224 0.015 RESID 19 (A): N 123.128 123.128 123.333 -0.205 RESID 19 (A): CA 53.164 53.164 52.394 0.770 RESID 19 (A): CB 19.084 19.084 19.631 -0.547 RESID 19 (A): H 8.001 8.001 8.209 -0.208 RESID 20 (E): N 117.663 117.663 123.623 -5.960 RESID 20 (E): CA 57.275 57.275 55.822 1.453 RESID 20 (E): CB 29.250 29.250 31.309 -2.059 RESID 20 (E): H 8.231 8.231 8.421 -0.190 RESID 21 (V): N 119.044 119.044 124.075 -5.031 RESID 21 (V): CA 62.755 62.755 61.902 0.853 RESID 21 (V): CB 32.268 32.268 33.793 -1.525 RESID 21 (V): H 7.767 7.767 8.560 -0.793 RESID 22 (E): N 121.765 121.765 126.327 -4.562 RESID 22 (E): CA 56.613 56.613 57.532 -0.920 RESID 22 (E): CB 29.833 29.833 29.867 -0.034 RESID 22 (E): H 7.969 7.969 8.581 -0.612 RESID 23 (L): N 120.996 120.996 121.524 -0.528 RESID 23 (L): CA 54.310 54.310 54.750 -0.440 RESID 23 (L): CB 42.223 42.223 42.717 -0.494 RESID 23 (L): H 7.917 7.917 7.688 0.229 RESID 24 (S): N 114.702 114.702 115.251 -0.549 RESID 24 (S): CA 57.593 57.593 56.800 0.793 RESID 24 (S): CB 64.515 64.515 65.793 -1.278 RESID 24 (S): H 7.564 7.564 8.008 -0.444 RESID 25 (A): N 125.059 125.059 124.126 0.933 RESID 25 (A): CA 55.898 55.898 56.822 -0.924 RESID 25 (A): CB 16.330 16.330 16.338 -0.008 RESID 25 (A): H 8.630 8.630 8.821 -0.191 RESID 27 (V): N 118.016 118.016 117.645 0.371 RESID 27 (V): CA 65.826 65.826 66.333 -0.507 RESID 27 (V): CB 31.686 31.686 31.797 -0.111 RESID 27 (V): H 7.294 7.294 7.405 -0.111 RESID 28 (L): N 119.933 119.933 120.107 -0.174 RESID 28 (L): CA 57.990 57.990 58.213 -0.223 RESID 28 (L): CB 41.429 41.429 41.343 0.086 RESID 28 (L): H 7.939 7.939 8.368 -0.429 RESID 29 (Q): N 117.644 117.644 119.149 -1.505 RESID 29 (Q): CA 59.367 59.367 59.444 -0.077 RESID 29 (Q): CB 28.297 28.297 28.560 -0.263 RESID 29 (Q): H 8.179 8.179 8.726 -0.547 RESID 30 (E): N 118.389 118.389 119.834 -1.445 RESID 30 (E): CA 59.128 59.128 58.964 0.164 RESID 30 (E): CB 29.038 29.038 29.468 -0.430 RESID 30 (E): H 7.752 7.752 7.678 0.074 RESID 31 (I): N 120.796 120.796 120.946 -0.150 RESID 31 (I): CA 65.509 65.509 65.421 0.088 RESID 31 (I): CB 37.775 37.775 37.877 -0.102 RESID 31 (I): H 8.131 8.131 8.223 -0.092 RESID 32 (Y): N 120.550 120.550 120.768 -0.218 RESID 32 (Y): CA 61.405 61.405 62.049 -0.644 RESID 32 (Y): CB 38.358 38.358 38.461 -0.103 RESID 32 (Y): H 8.214 8.214 8.294 -0.080 RESID 33 (L): N 117.578 117.578 119.525 -1.947 RESID 33 (L): CA 57.513 57.513 57.568 -0.055 RESID 33 (L): CB 41.657 41.657 41.712 -0.055 RESID 33 (L): H 8.347 8.347 8.246 0.101 RESID 34 (S): N 114.635 114.635 114.364 0.271 RESID 34 (S): CA 61.405 61.405 62.424 -1.019 RESID 34 (S): CB 63.403 63.403 62.772 0.631 RESID 34 (S): H 7.986 7.986 8.521 -0.535 RESID 35 (G): N 110.749 110.749 109.838 0.911 RESID 35 (G): CA 46.897 46.897 46.586 0.311 RESID 35 (G): H 8.302 8.302 8.192 0.110 RESID 36 (L): N 121.632 121.632 121.957 -0.325 RESID 36 (L): CA 57.619 57.619 57.187 0.432 RESID 36 (L): CB 41.799 41.799 41.183 0.616 RESID 36 (L): H 8.194 8.194 7.130 1.064 RESID 37 (R): N 118.274 118.274 119.323 -1.049 RESID 37 (R): CA 59.049 59.049 59.673 -0.624 RESID 37 (R): CB 30.044 30.044 30.219 -0.175 RESID 37 (R): H 7.934 7.934 7.544 0.390 RESID 38 (S): N 114.239 114.239 115.430 -1.191 RESID 38 (S): CA 60.531 60.531 61.034 -0.503 RESID 38 (S): CB 63.509 63.509 62.478 1.031 RESID 38 (S): H 7.913 7.913 7.791 0.122 RESID 39 (W): N 123.095 123.095 124.188 -1.093 RESID 39 (W): CA 59.870 59.870 57.930 1.940 RESID 39 (W): CB 28.721 28.721 28.110 0.611 RESID 39 (W): H 8.108 8.108 8.581 -0.473 RESID 40 (K): N 119.629 119.629 119.937 -0.308 RESID 40 (K): CA 59.525 59.525 59.827 -0.302 RESID 40 (K): CB 32.109 32.109 32.160 -0.051 RESID 40 (K): H 7.938 7.938 7.954 -0.016 RESID 41 (R): N 117.834 117.834 117.656 0.178 RESID 41 (R): CA 57.857 57.857 58.970 -1.113 RESID 41 (R): CB 30.203 30.203 30.061 0.142 RESID 41 (R): H 7.863 7.863 7.697 0.166 RESID 42 (H): N 115.774 115.774 116.589 -0.815 RESID 42 (H): CA 57.487 57.487 59.316 -1.829 RESID 42 (H): CB 30.786 30.786 30.068 0.718 RESID 42 (H): H 7.919 7.919 7.700 0.219 RESID 43 (L): N 120.243 120.243 119.987 0.256 RESID 43 (L): CA 56.745 56.745 55.977 0.768 RESID 43 (L): CB 42.276 42.276 41.615 0.661 RESID 43 (L): H 8.162 8.162 8.996 -0.834 RESID 44 (S): N 114.616 114.616 116.784 -2.168 RESID 44 (S): CA 60.987 60.987 62.145 -1.158 RESID 44 (S): CB 62.768 62.768 61.937 0.831 RESID 44 (S): H 8.033 8.033 8.280 -0.247 RESID 45 (R): N 120.757 120.757 122.241 -1.484 RESID 45 (R): CA 57.513 57.513 59.382 -1.869 RESID 45 (R): CB 29.462 29.462 29.922 -0.460 RESID 45 (R): H 7.763 7.763 8.059 -0.296 RESID 46 (F): N 118.237 118.237 119.449 -1.212 RESID 46 (F): CA 59.155 59.155 61.052 -1.897 RESID 46 (F): CB 39.311 39.311 38.784 0.527 RESID 46 (F): H 7.673 7.673 8.297 -0.624 RESID 47 (W): N 118.484 118.484 121.736 -3.252 RESID 47 (W): CA 58.837 58.837 60.374 -1.537 RESID 47 (W): CB 29.833 29.833 29.644 0.189 RESID 47 (W): H 7.614 7.614 9.130 -1.516 RESID 48 (N): N 114.629 114.629 116.594 -1.965 RESID 48 (N): CA 54.124 54.124 55.597 -1.473 RESID 48 (N): CB 38.887 38.887 38.051 0.836 RESID 48 (N): H 7.811 7.811 8.544 -0.733 RESID 49 (D): N 118.029 118.029 118.681 -0.652 RESID 49 (D): CA 54.310 54.310 56.123 -1.813 RESID 49 (D): CB 40.793 40.793 41.833 -1.040 RESID 49 (D): H 7.775 7.775 7.741 0.034 N HA C CA CB H RESID 3 (E): 0.635 ----- ----- -1.146 -0.085 -0.236 RESID 4 (A): 5.646 ----- ----- 1.158 -1.346 0.846 RESID 5 (H): -1.080 ----- ----- -4.469 -1.520 -0.615 RESID 6 (Q): 3.762 ----- ----- -2.377 1.060 0.029 RESID 7 (A): 5.673 ----- ----- -0.801 -0.102 0.420 RESID 8 (V): 2.578 ----- ----- 1.081 -2.014 0.658 RESID 9 (G): -0.708 ----- ----- 0.178 ----- 0.453 RESID 10 (F): 0.686 ----- ----- -0.793 -0.300 -0.439 RESID 11 (R): 1.854 ----- ----- -1.142 -0.033 -0.537 RESID 13 (S): 0.650 ----- ----- -2.252 0.437 -0.322 RESID 14 (L): 4.001 ----- ----- -1.625 0.635 0.436 RESID 15 (T): -0.904 ----- ----- -3.355 0.877 0.023 RESID 16 (S): 1.274 ----- ----- 1.394 -1.140 0.461 RESID 17 (D): 3.531 ----- ----- 0.952 0.287 -0.158 RESID 18 (G): 2.446 ----- ----- 1.103 ----- 0.015 RESID 19 (A): -0.205 ----- ----- 0.770 -0.547 -0.208 RESID 20 (E): -5.960 ----- ----- 1.453 -2.059 -0.190 RESID 21 (V): -5.031 ----- ----- 0.853 -1.525 -0.793 RESID 22 (E): -4.562 ----- ----- -0.920 -0.034 -0.612 RESID 23 (L): -0.528 ----- ----- -0.440 -0.494 0.229 RESID 24 (S): -0.549 ----- ----- 0.793 -1.278 -0.444 RESID 25 (A): 0.933 ----- ----- -0.924 -0.008 -0.191 RESID 27 (V): 0.371 ----- ----- -0.507 -0.111 -0.111 RESID 28 (L): -0.174 ----- ----- -0.223 0.086 -0.429 RESID 29 (Q): -1.505 ----- ----- -0.077 -0.263 -0.547 RESID 30 (E): -1.445 ----- ----- 0.164 -0.430 0.074 RESID 31 (I): -0.150 ----- ----- 0.088 -0.102 -0.092 RESID 32 (Y): -0.218 ----- ----- -0.644 -0.103 -0.080 RESID 33 (L): -1.947 ----- ----- -0.055 -0.055 0.101 RESID 34 (S): 0.271 ----- ----- -1.019 0.631 -0.535 RESID 35 (G): 0.911 ----- ----- 0.311 ----- 0.110 RESID 36 (L): -0.325 ----- ----- 0.432 0.616 1.064 RESID 37 (R): -1.049 ----- ----- -0.624 -0.175 0.390 RESID 38 (S): -1.191 ----- ----- -0.503 1.031 0.122 RESID 39 (W): -1.093 ----- ----- 1.940 0.611 -0.473 RESID 40 (K): -0.308 ----- ----- -0.302 -0.051 -0.016 RESID 41 (R): 0.178 ----- ----- -1.113 0.142 0.166 RESID 42 (H): -0.815 ----- ----- -1.829 0.718 0.219 RESID 43 (L): 0.256 ----- ----- 0.768 0.661 -0.834 RESID 44 (S): -2.168 ----- ----- -1.158 0.831 -0.247 RESID 45 (R): -1.484 ----- ----- -1.869 -0.460 -0.296 RESID 46 (F): -1.212 ----- ----- -1.897 0.527 -0.624 RESID 47 (W): -3.252 ----- ----- -1.537 0.189 -1.516 RESID 48 (N): -1.965 ----- ----- -1.473 0.836 -0.733 RESID 49 (D): -0.652 ----- ----- -1.813 -1.040 0.034 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 46 Average Difference: 0.069 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 46 Average Difference: 0.491 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 43 Average Difference: 0.139 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 46 Average Difference: 0.113 +/- 0.479 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.368 3.032 RESID 2 (A): CA 52.536 52.536 53.170 -0.634 RESID 2 (A): CB 19.031 19.031 19.097 -0.066 RESID 2 (A): H 8.593 8.593 8.572 0.021 RESID 3 (E): N 120.977 120.977 118.210 2.767 RESID 3 (E): CA 56.295 56.295 56.276 0.018 RESID 3 (E): CB 29.939 29.939 29.015 0.924 RESID 3 (E): H 8.301 8.301 8.177 0.124 RESID 4 (A): N 125.568 125.568 126.892 -1.324 RESID 4 (A): CA 52.509 52.509 51.329 1.180 RESID 4 (A): CB 19.084 19.084 21.075 -1.991 RESID 4 (A): H 8.229 8.229 7.754 0.475 RESID 5 (H): N 117.815 117.815 118.683 -0.868 RESID 5 (H): CA 55.157 55.157 56.051 -0.894 RESID 5 (H): CB 28.827 28.827 31.358 -2.531 RESID 5 (H): H 8.363 8.363 8.486 -0.123 RESID 6 (Q): N 121.556 121.556 123.288 -1.732 RESID 6 (Q): CA 55.739 55.739 57.150 -1.411 RESID 6 (Q): CB 29.409 29.409 29.326 0.083 RESID 6 (Q): H 8.289 8.289 8.960 -0.671 RESID 7 (A): N 126.411 126.411 120.771 5.640 RESID 7 (A): CA 52.404 52.404 51.741 0.663 RESID 7 (A): CB 18.978 18.978 21.126 -2.148 RESID 7 (A): H 8.311 8.311 7.796 0.515 RESID 8 (V): N 119.771 119.771 117.570 2.201 RESID 8 (V): CA 62.491 62.491 61.127 1.364 RESID 8 (V): CB 32.586 32.586 33.877 -1.291 RESID 8 (V): H 8.018 8.018 9.033 -1.015 RESID 9 (G): N 112.108 112.108 109.908 2.200 RESID 9 (G): CA 45.044 45.044 44.965 0.079 RESID 9 (G): H 8.243 8.243 8.053 0.191 RESID 10 (F): N 120.842 120.842 121.002 -0.160 RESID 10 (F): CA 57.725 57.725 57.746 -0.021 RESID 10 (F): CB 39.628 39.628 40.384 -0.756 RESID 10 (F): H 7.983 7.983 8.316 -0.333 RESID 11 (R): N 125.277 125.277 126.460 -1.183 RESID 11 (R): CA 53.410 53.410 55.042 -1.632 RESID 11 (R): CB 30.574 30.574 31.252 -0.678 RESID 11 (R): H 8.016 8.016 8.671 -0.655 RESID 13 (S): N 115.938 115.938 117.333 -1.395 RESID 13 (S): CA 58.043 58.043 57.699 0.344 RESID 13 (S): CB 63.774 63.774 65.282 -1.508 RESID 13 (S): H 8.197 8.197 8.412 -0.215 RESID 14 (L): N 124.186 124.186 123.694 0.492 RESID 14 (L): CA 55.422 55.422 57.434 -2.012 RESID 14 (L): CB 42.329 42.329 40.462 1.867 RESID 14 (L): H 8.256 8.256 8.858 -0.602 RESID 15 (T): N 112.858 112.858 109.448 3.410 RESID 15 (T): CA 61.379 61.379 64.123 -2.744 RESID 15 (T): CB 69.810 69.810 67.712 2.098 RESID 15 (T): H 7.913 7.913 8.267 -0.354 RESID 16 (S): N 117.578 117.578 118.098 -0.520 RESID 16 (S): CA 58.678 58.678 58.308 0.370 RESID 16 (S): CB 63.668 63.668 63.835 -0.167 RESID 16 (S): H 8.154 8.154 8.402 -0.248 RESID 17 (D): N 122.030 122.030 120.748 1.282 RESID 17 (D): CA 54.680 54.680 53.916 0.764 RESID 17 (D): CB 40.899 40.899 40.696 0.203 RESID 17 (D): H 8.263 8.263 8.548 -0.285 RESID 18 (G): N 108.815 108.815 107.704 1.111 RESID 18 (G): CA 45.758 45.758 44.660 1.098 RESID 18 (G): H 8.239 8.239 7.638 0.601 RESID 19 (A): N 123.128 123.128 121.670 1.458 RESID 19 (A): CA 53.164 53.164 51.521 1.643 RESID 19 (A): CB 19.084 19.084 20.797 -1.713 RESID 19 (A): H 8.001 8.001 8.299 -0.298 RESID 20 (E): N 117.663 117.663 122.294 -4.631 RESID 20 (E): CA 57.275 57.275 57.599 -0.324 RESID 20 (E): CB 29.250 29.250 30.152 -0.902 RESID 20 (E): H 8.231 8.231 8.788 -0.557 RESID 21 (V): N 119.044 119.044 119.903 -0.859 RESID 21 (V): CA 62.755 62.755 61.684 1.071 RESID 21 (V): CB 32.268 32.268 33.277 -1.009 RESID 21 (V): H 7.767 7.767 7.620 0.147 RESID 22 (E): N 121.765 121.765 124.454 -2.689 RESID 22 (E): CA 56.613 56.613 56.629 -0.016 RESID 22 (E): CB 29.833 29.833 30.028 -0.195 RESID 22 (E): H 7.969 7.969 8.714 -0.745 RESID 23 (L): N 120.996 120.996 121.072 -0.076 RESID 23 (L): CA 54.310 54.310 56.669 -2.358 RESID 23 (L): CB 42.223 42.223 42.163 0.060 RESID 23 (L): H 7.917 7.917 7.984 -0.067 RESID 24 (S): N 114.702 114.702 106.229 8.473 RESID 24 (S): CA 57.593 57.593 58.388 -0.795 RESID 24 (S): CB 64.515 64.515 61.252 3.263 RESID 24 (S): H 7.564 7.564 7.795 -0.231 RESID 25 (A): N 125.059 125.059 126.160 -1.101 RESID 25 (A): CA 55.898 55.898 56.559 -0.661 RESID 25 (A): CB 16.330 16.330 16.816 -0.486 RESID 25 (A): H 8.630 8.630 8.910 -0.280 RESID 27 (V): N 118.016 118.016 115.049 2.967 RESID 27 (V): CA 65.826 65.826 65.361 0.465 RESID 27 (V): CB 31.686 31.686 31.259 0.427 RESID 27 (V): H 7.294 7.294 7.276 0.018 RESID 28 (L): N 119.933 119.933 121.108 -1.175 RESID 28 (L): CA 57.990 57.990 58.056 -0.066 RESID 28 (L): CB 41.429 41.429 41.199 0.230 RESID 28 (L): H 7.939 7.939 8.350 -0.411 RESID 29 (Q): N 117.644 117.644 118.329 -0.685 RESID 29 (Q): CA 59.367 59.367 59.389 -0.022 RESID 29 (Q): CB 28.297 28.297 28.529 -0.232 RESID 29 (Q): H 8.179 8.179 8.793 -0.614 RESID 30 (E): N 118.389 118.389 119.774 -1.385 RESID 30 (E): CA 59.128 59.128 58.934 0.194 RESID 30 (E): CB 29.038 29.038 29.261 -0.223 RESID 30 (E): H 7.752 7.752 7.691 0.061 RESID 31 (I): N 120.796 120.796 121.246 -0.450 RESID 31 (I): CA 65.509 65.509 65.329 0.180 RESID 31 (I): CB 37.775 37.775 37.903 -0.128 RESID 31 (I): H 8.131 8.131 7.700 0.431 RESID 32 (Y): N 120.550 120.550 118.716 1.834 RESID 32 (Y): CA 61.405 61.405 62.216 -0.811 RESID 32 (Y): CB 38.358 38.358 37.842 0.516 RESID 32 (Y): H 8.214 8.214 7.893 0.321 RESID 33 (L): N 117.578 117.578 120.006 -2.428 RESID 33 (L): CA 57.513 57.513 57.614 -0.101 RESID 33 (L): CB 41.657 41.657 41.709 -0.052 RESID 33 (L): H 8.347 8.347 8.054 0.293 RESID 34 (S): N 114.635 114.635 115.041 -0.406 RESID 34 (S): CA 61.405 61.405 61.595 -0.190 RESID 34 (S): CB 63.403 63.403 62.275 1.128 RESID 34 (S): H 7.986 7.986 8.464 -0.478 RESID 35 (G): N 110.749 110.749 110.760 -0.011 RESID 35 (G): CA 46.897 46.897 46.942 -0.045 RESID 35 (G): H 8.302 8.302 8.401 -0.099 RESID 36 (L): N 121.632 121.632 122.742 -1.110 RESID 36 (L): CA 57.619 57.619 57.438 0.181 RESID 36 (L): CB 41.799 41.799 41.867 -0.068 RESID 36 (L): H 8.194 8.194 8.031 0.163 RESID 37 (R): N 118.274 118.274 118.136 0.138 RESID 37 (R): CA 59.049 59.049 59.884 -0.835 RESID 37 (R): CB 30.044 30.044 30.139 -0.095 RESID 37 (R): H 7.934 7.934 7.842 0.092 RESID 38 (S): N 114.239 114.239 114.675 -0.436 RESID 38 (S): CA 60.531 60.531 60.748 -0.217 RESID 38 (S): CB 63.509 63.509 63.318 0.191 RESID 38 (S): H 7.913 7.913 7.944 -0.031 RESID 39 (W): N 123.095 123.095 125.601 -2.506 RESID 39 (W): CA 59.870 59.870 60.384 -0.514 RESID 39 (W): CB 28.721 28.721 29.684 -0.963 RESID 39 (W): H 8.108 8.108 8.554 -0.446 RESID 40 (K): N 119.629 119.629 118.785 0.844 RESID 40 (K): CA 59.525 59.525 59.359 0.166 RESID 40 (K): CB 32.109 32.109 32.185 -0.076 RESID 40 (K): H 7.938 7.938 7.860 0.078 RESID 41 (R): N 117.834 117.834 116.566 1.268 RESID 41 (R): CA 57.857 57.857 59.005 -1.148 RESID 41 (R): CB 30.203 30.203 30.074 0.129 RESID 41 (R): H 7.863 7.863 7.525 0.338 RESID 42 (H): N 115.774 115.774 117.861 -2.087 RESID 42 (H): CA 57.487 57.487 58.439 -0.952 RESID 42 (H): CB 30.786 30.786 29.305 1.480 RESID 42 (H): H 7.919 7.919 7.504 0.415 RESID 43 (L): N 120.243 120.243 119.551 0.692 RESID 43 (L): CA 56.745 56.745 54.456 2.289 RESID 43 (L): CB 42.276 42.276 41.569 0.707 RESID 43 (L): H 8.162 8.162 7.690 0.472 RESID 44 (S): N 114.616 114.616 115.884 -1.268 RESID 44 (S): CA 60.987 60.987 61.914 -0.927 RESID 44 (S): CB 62.768 62.768 62.740 0.028 RESID 44 (S): H 8.033 8.033 7.610 0.423 RESID 45 (R): N 120.757 120.757 120.678 0.079 RESID 45 (R): CA 57.513 57.513 59.037 -1.524 RESID 45 (R): CB 29.462 29.462 29.904 -0.442 RESID 45 (R): H 7.763 7.763 8.069 -0.306 RESID 46 (F): N 118.237 118.237 117.907 0.330 RESID 46 (F): CA 59.155 59.155 61.107 -1.952 RESID 46 (F): CB 39.311 39.311 38.646 0.665 RESID 46 (F): H 7.673 7.673 7.922 -0.249 RESID 47 (W): N 118.484 118.484 122.026 -3.542 RESID 47 (W): CA 58.837 58.837 60.726 -1.889 RESID 47 (W): CB 29.833 29.833 29.708 0.125 RESID 47 (W): H 7.614 7.614 8.938 -1.324 RESID 48 (N): N 114.629 114.629 118.071 -3.442 RESID 48 (N): CA 54.124 54.124 55.445 -1.321 RESID 48 (N): CB 38.887 38.887 38.293 0.594 RESID 48 (N): H 7.811 7.811 8.160 -0.349 RESID 49 (D): N 118.029 118.029 118.925 -0.896 RESID 49 (D): CA 54.310 54.310 55.444 -1.134 RESID 49 (D): CB 40.793 40.793 41.166 -0.373 RESID 49 (D): H 7.775 7.775 7.698 0.077 N HA C CA CB H RESID 3 (E): 2.767 ----- ----- 0.018 0.924 0.124 RESID 4 (A): -1.324 ----- ----- 1.180 -1.991 0.475 RESID 5 (H): -0.868 ----- ----- -0.894 -2.531 -0.123 RESID 6 (Q): -1.732 ----- ----- -1.411 0.083 -0.671 RESID 7 (A): 5.640 ----- ----- 0.663 -2.148 0.515 RESID 8 (V): 2.201 ----- ----- 1.364 -1.291 -1.015 RESID 9 (G): 2.200 ----- ----- 0.079 ----- 0.191 RESID 10 (F): -0.160 ----- ----- -0.021 -0.756 -0.333 RESID 11 (R): -1.183 ----- ----- -1.632 -0.678 -0.655 RESID 13 (S): -1.395 ----- ----- 0.344 -1.508 -0.215 RESID 14 (L): 0.492 ----- ----- -2.012 1.867 -0.602 RESID 15 (T): 3.410 ----- ----- -2.744 2.098 -0.354 RESID 16 (S): -0.520 ----- ----- 0.370 -0.167 -0.248 RESID 17 (D): 1.282 ----- ----- 0.764 0.203 -0.285 RESID 18 (G): 1.111 ----- ----- 1.098 ----- 0.601 RESID 19 (A): 1.458 ----- ----- 1.643 -1.713 -0.298 RESID 20 (E): -4.631 ----- ----- -0.324 -0.902 -0.557 RESID 21 (V): -0.859 ----- ----- 1.071 -1.009 0.147 RESID 22 (E): -2.689 ----- ----- -0.016 -0.195 -0.745 RESID 23 (L): -0.076 ----- ----- -2.358 0.060 -0.067 RESID 24 (S): 8.473 ----- ----- -0.795 3.263 -0.231 RESID 25 (A): -1.101 ----- ----- -0.661 -0.486 -0.280 RESID 27 (V): 2.967 ----- ----- 0.465 0.427 0.018 RESID 28 (L): -1.175 ----- ----- -0.066 0.230 -0.411 RESID 29 (Q): -0.685 ----- ----- -0.022 -0.232 -0.614 RESID 30 (E): -1.385 ----- ----- 0.194 -0.223 0.061 RESID 31 (I): -0.450 ----- ----- 0.180 -0.128 0.431 RESID 32 (Y): 1.834 ----- ----- -0.811 0.516 0.321 RESID 33 (L): -2.428 ----- ----- -0.101 -0.052 0.293 RESID 34 (S): -0.406 ----- ----- -0.190 1.128 -0.478 RESID 35 (G): -0.011 ----- ----- -0.045 ----- -0.099 RESID 36 (L): -1.110 ----- ----- 0.181 -0.068 0.163 RESID 37 (R): 0.138 ----- ----- -0.835 -0.095 0.092 RESID 38 (S): -0.436 ----- ----- -0.217 0.191 -0.031 RESID 39 (W): -2.506 ----- ----- -0.514 -0.963 -0.446 RESID 40 (K): 0.844 ----- ----- 0.166 -0.076 0.078 RESID 41 (R): 1.268 ----- ----- -1.148 0.129 0.338 RESID 42 (H): -2.087 ----- ----- -0.952 1.480 0.415 RESID 43 (L): 0.692 ----- ----- 2.289 0.707 0.472 RESID 44 (S): -1.268 ----- ----- -0.927 0.028 0.423 RESID 45 (R): 0.079 ----- ----- -1.524 -0.442 -0.306 RESID 46 (F): 0.330 ----- ----- -1.952 0.665 -0.249 RESID 47 (W): -3.542 ----- ----- -1.889 0.125 -1.324 RESID 48 (N): -3.442 ----- ----- -1.321 0.594 -0.349 RESID 49 (D): -0.896 ----- ----- -1.134 -0.373 0.077 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 46 Average Difference: -0.040 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 46 Average Difference: 0.328 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 43 Average Difference: 0.078 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 46 Average Difference: 0.125 +/- 0.425 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.305 3.095 RESID 2 (A): CA 52.536 52.536 51.840 0.696 RESID 2 (A): CB 19.031 19.031 19.599 -0.568 RESID 2 (A): H 8.593 8.593 8.051 0.542 RESID 3 (E): N 120.977 120.977 121.957 -0.980 RESID 3 (E): CA 56.295 56.295 56.276 0.019 RESID 3 (E): CB 29.939 29.939 30.336 -0.397 RESID 3 (E): H 8.301 8.301 8.396 -0.095 RESID 4 (A): N 125.568 125.568 126.639 -1.071 RESID 4 (A): CA 52.509 52.509 53.867 -1.359 RESID 4 (A): CB 19.084 19.084 19.107 -0.023 RESID 4 (A): H 8.229 8.229 8.478 -0.249 RESID 5 (H): N 117.815 117.815 116.782 1.033 RESID 5 (H): CA 55.157 55.157 55.363 -0.206 RESID 5 (H): CB 28.827 28.827 31.098 -2.271 RESID 5 (H): H 8.363 8.363 7.997 0.366 RESID 6 (Q): N 121.556 121.556 121.954 -0.398 RESID 6 (Q): CA 55.739 55.739 54.852 0.887 RESID 6 (Q): CB 29.409 29.409 30.515 -1.106 RESID 6 (Q): H 8.289 8.289 8.638 -0.349 RESID 7 (A): N 126.411 126.411 128.599 -2.188 RESID 7 (A): CA 52.404 52.404 53.561 -1.157 RESID 7 (A): CB 18.978 18.978 19.262 -0.284 RESID 7 (A): H 8.311 8.311 8.579 -0.268 RESID 8 (V): N 119.771 119.771 119.082 0.689 RESID 8 (V): CA 62.491 62.491 62.129 0.362 RESID 8 (V): CB 32.586 32.586 32.978 -0.392 RESID 8 (V): H 8.018 8.018 7.586 0.432 RESID 9 (G): N 112.108 112.108 112.792 -0.684 RESID 9 (G): CA 45.044 45.044 45.326 -0.282 RESID 9 (G): H 8.243 8.243 8.224 0.019 RESID 10 (F): N 120.842 120.842 120.928 -0.086 RESID 10 (F): CA 57.725 57.725 57.477 0.247 RESID 10 (F): CB 39.628 39.628 40.061 -0.433 RESID 10 (F): H 7.983 7.983 8.637 -0.654 RESID 11 (R): N 125.277 125.277 127.325 -2.048 RESID 11 (R): CA 53.410 53.410 55.186 -1.776 RESID 11 (R): CB 30.574 30.574 29.166 1.408 RESID 11 (R): H 8.016 8.016 7.968 0.048 RESID 13 (S): N 115.938 115.938 117.825 -1.887 RESID 13 (S): CA 58.043 58.043 57.816 0.228 RESID 13 (S): CB 63.774 63.774 64.191 -0.417 RESID 13 (S): H 8.197 8.197 8.383 -0.186 RESID 14 (L): N 124.186 124.186 119.891 4.295 RESID 14 (L): CA 55.422 55.422 56.448 -1.026 RESID 14 (L): CB 42.329 42.329 41.249 1.080 RESID 14 (L): H 8.256 8.256 8.525 -0.269 RESID 15 (T): N 112.858 112.858 111.816 1.042 RESID 15 (T): CA 61.379 61.379 60.520 0.859 RESID 15 (T): CB 69.810 69.810 69.993 -0.183 RESID 15 (T): H 7.913 7.913 7.720 0.193 RESID 16 (S): N 117.578 117.578 115.842 1.736 RESID 16 (S): CA 58.678 58.678 57.940 0.738 RESID 16 (S): CB 63.668 63.668 64.325 -0.657 RESID 16 (S): H 8.154 8.154 8.329 -0.175 RESID 17 (D): N 122.030 122.030 121.842 0.188 RESID 17 (D): CA 54.680 54.680 55.288 -0.608 RESID 17 (D): CB 40.899 40.899 40.992 -0.093 RESID 17 (D): H 8.263 8.263 8.438 -0.175 RESID 18 (G): N 108.815 108.815 109.872 -1.057 RESID 18 (G): CA 45.758 45.758 45.563 0.195 RESID 18 (G): H 8.239 8.239 8.549 -0.310 RESID 19 (A): N 123.128 123.128 122.597 0.531 RESID 19 (A): CA 53.164 53.164 54.188 -1.024 RESID 19 (A): CB 19.084 19.084 18.787 0.297 RESID 19 (A): H 8.001 8.001 7.560 0.441 RESID 20 (E): N 117.663 117.663 118.162 -0.499 RESID 20 (E): CA 57.275 57.275 58.638 -1.363 RESID 20 (E): CB 29.250 29.250 29.207 0.043 RESID 20 (E): H 8.231 8.231 8.171 0.060 RESID 21 (V): N 119.044 119.044 119.782 -0.738 RESID 21 (V): CA 62.755 62.755 64.822 -2.067 RESID 21 (V): CB 32.268 32.268 31.609 0.659 RESID 21 (V): H 7.767 7.767 7.595 0.172 RESID 22 (E): N 121.765 121.765 118.603 3.162 RESID 22 (E): CA 56.613 56.613 58.377 -1.764 RESID 22 (E): CB 29.833 29.833 30.069 -0.236 RESID 22 (E): H 7.969 7.969 7.569 0.400 RESID 23 (L): N 120.996 120.996 121.052 -0.056 RESID 23 (L): CA 54.310 54.310 54.047 0.263 RESID 23 (L): CB 42.223 42.223 43.541 -1.317 RESID 23 (L): H 7.917 7.917 7.535 0.382 RESID 24 (S): N 114.702 114.702 117.783 -3.081 RESID 24 (S): CA 57.593 57.593 57.005 0.588 RESID 24 (S): CB 64.515 64.515 65.841 -1.326 RESID 24 (S): H 7.564 7.564 8.056 -0.492 RESID 25 (A): N 125.059 125.059 124.099 0.960 RESID 25 (A): CA 55.898 55.898 56.706 -0.808 RESID 25 (A): CB 16.330 16.330 16.342 -0.012 RESID 25 (A): H 8.630 8.630 8.854 -0.224 RESID 27 (V): N 118.016 118.016 117.795 0.221 RESID 27 (V): CA 65.826 65.826 66.085 -0.259 RESID 27 (V): CB 31.686 31.686 31.426 0.260 RESID 27 (V): H 7.294 7.294 7.400 -0.106 RESID 28 (L): N 119.933 119.933 120.128 -0.195 RESID 28 (L): CA 57.990 57.990 58.292 -0.302 RESID 28 (L): CB 41.429 41.429 41.268 0.161 RESID 28 (L): H 7.939 7.939 8.309 -0.370 RESID 29 (Q): N 117.644 117.644 118.528 -0.884 RESID 29 (Q): CA 59.367 59.367 59.556 -0.189 RESID 29 (Q): CB 28.297 28.297 28.497 -0.200 RESID 29 (Q): H 8.179 8.179 8.813 -0.634 RESID 30 (E): N 118.389 118.389 120.409 -2.020 RESID 30 (E): CA 59.128 59.128 59.304 -0.176 RESID 30 (E): CB 29.038 29.038 29.555 -0.517 RESID 30 (E): H 7.752 7.752 7.806 -0.054 RESID 31 (I): N 120.796 120.796 121.314 -0.518 RESID 31 (I): CA 65.509 65.509 65.379 0.130 RESID 31 (I): CB 37.775 37.775 38.126 -0.351 RESID 31 (I): H 8.131 8.131 8.027 0.104 RESID 32 (Y): N 120.550 120.550 120.715 -0.165 RESID 32 (Y): CA 61.405 61.405 62.298 -0.893 RESID 32 (Y): CB 38.358 38.358 38.502 -0.144 RESID 32 (Y): H 8.214 8.214 8.156 0.058 RESID 33 (L): N 117.578 117.578 118.219 -0.641 RESID 33 (L): CA 57.513 57.513 57.828 -0.315 RESID 33 (L): CB 41.657 41.657 41.655 0.002 RESID 33 (L): H 8.347 8.347 8.335 0.012 RESID 34 (S): N 114.635 114.635 114.643 -0.008 RESID 34 (S): CA 61.405 61.405 61.570 -0.165 RESID 34 (S): CB 63.403 63.403 62.536 0.867 RESID 34 (S): H 7.986 7.986 8.543 -0.557 RESID 35 (G): N 110.749 110.749 110.253 0.496 RESID 35 (G): CA 46.897 46.897 46.766 0.131 RESID 35 (G): H 8.302 8.302 8.251 0.051 RESID 36 (L): N 121.632 121.632 122.632 -1.000 RESID 36 (L): CA 57.619 57.619 57.229 0.390 RESID 36 (L): CB 41.799 41.799 41.581 0.218 RESID 36 (L): H 8.194 8.194 7.596 0.598 RESID 37 (R): N 118.274 118.274 118.563 -0.289 RESID 37 (R): CA 59.049 59.049 59.637 -0.588 RESID 37 (R): CB 30.044 30.044 29.944 0.100 RESID 37 (R): H 7.934 7.934 7.674 0.260 RESID 38 (S): N 114.239 114.239 115.164 -0.925 RESID 38 (S): CA 60.531 60.531 60.679 -0.148 RESID 38 (S): CB 63.509 63.509 62.821 0.688 RESID 38 (S): H 7.913 7.913 7.595 0.318 RESID 39 (W): N 123.095 123.095 124.444 -1.349 RESID 39 (W): CA 59.870 59.870 60.727 -0.858 RESID 39 (W): CB 28.721 28.721 29.412 -0.691 RESID 39 (W): H 8.108 8.108 8.588 -0.480 RESID 40 (K): N 119.629 119.629 118.648 0.981 RESID 40 (K): CA 59.525 59.525 59.169 0.356 RESID 40 (K): CB 32.109 32.109 32.165 -0.056 RESID 40 (K): H 7.938 7.938 7.961 -0.023 RESID 41 (R): N 117.834 117.834 118.105 -0.271 RESID 41 (R): CA 57.857 57.857 59.151 -1.294 RESID 41 (R): CB 30.203 30.203 30.006 0.196 RESID 41 (R): H 7.863 7.863 7.474 0.389 RESID 42 (H): N 115.774 115.774 118.015 -2.241 RESID 42 (H): CA 57.487 57.487 57.623 -0.136 RESID 42 (H): CB 30.786 30.786 29.678 1.107 RESID 42 (H): H 7.919 7.919 7.484 0.435 RESID 43 (L): N 120.243 120.243 118.840 1.403 RESID 43 (L): CA 56.745 56.745 54.373 2.372 RESID 43 (L): CB 42.276 42.276 41.703 0.573 RESID 43 (L): H 8.162 8.162 7.515 0.647 RESID 44 (S): N 114.616 114.616 115.766 -1.150 RESID 44 (S): CA 60.987 60.987 62.312 -1.325 RESID 44 (S): CB 62.768 62.768 62.946 -0.178 RESID 44 (S): H 8.033 8.033 8.075 -0.042 RESID 45 (R): N 120.757 120.757 120.625 0.132 RESID 45 (R): CA 57.513 57.513 59.093 -1.580 RESID 45 (R): CB 29.462 29.462 30.029 -0.567 RESID 45 (R): H 7.763 7.763 8.106 -0.343 RESID 46 (F): N 118.237 118.237 119.819 -1.582 RESID 46 (F): CA 59.155 59.155 60.603 -1.448 RESID 46 (F): CB 39.311 39.311 38.919 0.392 RESID 46 (F): H 7.673 7.673 7.998 -0.325 RESID 47 (W): N 118.484 118.484 119.851 -1.367 RESID 47 (W): CA 58.837 58.837 59.208 -0.370 RESID 47 (W): CB 29.833 29.833 30.011 -0.177 RESID 47 (W): H 7.614 7.614 8.386 -0.772 RESID 48 (N): N 114.629 114.629 116.250 -1.621 RESID 48 (N): CA 54.124 54.124 55.094 -0.970 RESID 48 (N): CB 38.887 38.887 38.549 0.338 RESID 48 (N): H 7.811 7.811 8.034 -0.223 RESID 49 (D): N 118.029 118.029 119.738 -1.709 RESID 49 (D): CA 54.310 54.310 52.741 1.569 RESID 49 (D): CB 40.793 40.793 40.730 0.063 RESID 49 (D): H 7.775 7.775 7.409 0.366 N HA C CA CB H RESID 3 (E): -0.980 ----- ----- 0.019 -0.397 -0.095 RESID 4 (A): -1.071 ----- ----- -1.359 -0.023 -0.249 RESID 5 (H): 1.033 ----- ----- -0.206 -2.271 0.366 RESID 6 (Q): -0.398 ----- ----- 0.887 -1.106 -0.349 RESID 7 (A): -2.188 ----- ----- -1.157 -0.284 -0.268 RESID 8 (V): 0.689 ----- ----- 0.362 -0.392 0.432 RESID 9 (G): -0.684 ----- ----- -0.282 ----- 0.019 RESID 10 (F): -0.086 ----- ----- 0.247 -0.433 -0.654 RESID 11 (R): -2.048 ----- ----- -1.776 1.408 0.048 RESID 13 (S): -1.887 ----- ----- 0.228 -0.417 -0.186 RESID 14 (L): 4.295 ----- ----- -1.026 1.080 -0.269 RESID 15 (T): 1.042 ----- ----- 0.859 -0.183 0.193 RESID 16 (S): 1.736 ----- ----- 0.738 -0.657 -0.175 RESID 17 (D): 0.188 ----- ----- -0.608 -0.093 -0.175 RESID 18 (G): -1.057 ----- ----- 0.195 ----- -0.310 RESID 19 (A): 0.531 ----- ----- -1.024 0.297 0.441 RESID 20 (E): -0.499 ----- ----- -1.363 0.043 0.060 RESID 21 (V): -0.738 ----- ----- -2.067 0.659 0.172 RESID 22 (E): 3.162 ----- ----- -1.764 -0.236 0.400 RESID 23 (L): -0.056 ----- ----- 0.263 -1.317 0.382 RESID 24 (S): -3.081 ----- ----- 0.588 -1.326 -0.492 RESID 25 (A): 0.960 ----- ----- -0.808 -0.012 -0.224 RESID 27 (V): 0.221 ----- ----- -0.259 0.260 -0.106 RESID 28 (L): -0.195 ----- ----- -0.302 0.161 -0.370 RESID 29 (Q): -0.884 ----- ----- -0.189 -0.200 -0.634 RESID 30 (E): -2.020 ----- ----- -0.176 -0.517 -0.054 RESID 31 (I): -0.518 ----- ----- 0.130 -0.351 0.104 RESID 32 (Y): -0.165 ----- ----- -0.893 -0.144 0.058 RESID 33 (L): -0.641 ----- ----- -0.315 0.002 0.012 RESID 34 (S): -0.008 ----- ----- -0.165 0.867 -0.557 RESID 35 (G): 0.496 ----- ----- 0.131 ----- 0.051 RESID 36 (L): -1.000 ----- ----- 0.390 0.218 0.598 RESID 37 (R): -0.289 ----- ----- -0.588 0.100 0.260 RESID 38 (S): -0.925 ----- ----- -0.148 0.688 0.318 RESID 39 (W): -1.349 ----- ----- -0.858 -0.691 -0.480 RESID 40 (K): 0.981 ----- ----- 0.356 -0.056 -0.023 RESID 41 (R): -0.271 ----- ----- -1.294 0.196 0.389 RESID 42 (H): -2.241 ----- ----- -0.136 1.107 0.435 RESID 43 (L): 1.403 ----- ----- 2.372 0.573 0.647 RESID 44 (S): -1.150 ----- ----- -1.325 -0.178 -0.042 RESID 45 (R): 0.132 ----- ----- -1.580 -0.567 -0.343 RESID 46 (F): -1.582 ----- ----- -1.448 0.392 -0.325 RESID 47 (W): -1.367 ----- ----- -0.370 -0.177 -0.772 RESID 48 (N): -1.621 ----- ----- -0.970 0.338 -0.223 RESID 49 (D): -1.709 ----- ----- 1.569 0.063 0.366 DATA CS_STAT_INFO N RMS: 1.478 ppm Count: 46 Average Difference: 0.277 +/- 1.468 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 46 Average Difference: 0.314 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.677 ppm Count: 43 Average Difference: 0.096 +/- 0.678 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 46 Average Difference: 0.024 +/- 0.359 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 123.979 3.421 RESID 2 (A): CA 52.536 52.536 51.618 0.918 RESID 2 (A): CB 19.031 19.031 20.987 -1.956 RESID 2 (A): H 8.593 8.593 8.503 0.090 RESID 3 (E): N 120.977 120.977 120.967 0.010 RESID 3 (E): CA 56.295 56.295 56.303 -0.008 RESID 3 (E): CB 29.939 29.939 30.381 -0.442 RESID 3 (E): H 8.301 8.301 8.573 -0.272 RESID 4 (A): N 125.568 125.568 128.186 -2.618 RESID 4 (A): CA 52.509 52.509 51.247 1.262 RESID 4 (A): CB 19.084 19.084 21.707 -2.623 RESID 4 (A): H 8.229 8.229 8.427 -0.198 RESID 5 (H): N 117.815 117.815 121.372 -3.557 RESID 5 (H): CA 55.157 55.157 60.459 -5.302 RESID 5 (H): CB 28.827 28.827 30.056 -1.229 RESID 5 (H): H 8.363 8.363 8.776 -0.413 RESID 6 (Q): N 121.556 121.556 119.424 2.132 RESID 6 (Q): CA 55.739 55.739 58.259 -2.520 RESID 6 (Q): CB 29.409 29.409 28.419 0.990 RESID 6 (Q): H 8.289 8.289 8.714 -0.425 RESID 7 (A): N 126.411 126.411 120.981 5.430 RESID 7 (A): CA 52.404 52.404 54.492 -2.088 RESID 7 (A): CB 18.978 18.978 18.199 0.779 RESID 7 (A): H 8.311 8.311 7.901 0.410 RESID 8 (V): N 119.771 119.771 116.922 2.849 RESID 8 (V): CA 62.491 62.491 63.737 -1.246 RESID 8 (V): CB 32.586 32.586 32.010 0.576 RESID 8 (V): H 8.018 8.018 7.769 0.249 RESID 9 (G): N 112.108 112.108 106.450 5.658 RESID 9 (G): CA 45.044 45.044 44.323 0.721 RESID 9 (G): H 8.243 8.243 7.619 0.625 RESID 10 (F): N 120.842 120.842 119.235 1.607 RESID 10 (F): CA 57.725 57.725 57.617 0.108 RESID 10 (F): CB 39.628 39.628 40.628 -1.000 RESID 10 (F): H 7.983 7.983 8.508 -0.525 RESID 11 (R): N 125.277 125.277 124.614 0.663 RESID 11 (R): CA 53.410 53.410 54.839 -1.429 RESID 11 (R): CB 30.574 30.574 30.782 -0.208 RESID 11 (R): H 8.016 8.016 8.572 -0.556 RESID 13 (S): N 115.938 115.938 115.318 0.620 RESID 13 (S): CA 58.043 58.043 59.097 -1.054 RESID 13 (S): CB 63.774 63.774 63.406 0.368 RESID 13 (S): H 8.197 8.197 8.310 -0.113 RESID 14 (L): N 124.186 124.186 123.580 0.606 RESID 14 (L): CA 55.422 55.422 55.066 0.356 RESID 14 (L): CB 42.329 42.329 41.939 0.390 RESID 14 (L): H 8.256 8.256 7.500 0.756 RESID 15 (T): N 112.858 112.858 113.394 -0.536 RESID 15 (T): CA 61.379 61.379 62.327 -0.948 RESID 15 (T): CB 69.810 69.810 69.487 0.323 RESID 15 (T): H 7.913 7.913 8.239 -0.326 RESID 16 (S): N 117.578 117.578 116.535 1.043 RESID 16 (S): CA 58.678 58.678 57.996 0.682 RESID 16 (S): CB 63.668 63.668 63.822 -0.154 RESID 16 (S): H 8.154 8.154 8.231 -0.077 RESID 17 (D): N 122.030 122.030 118.942 3.088 RESID 17 (D): CA 54.680 54.680 53.777 0.903 RESID 17 (D): CB 40.899 40.899 40.824 0.075 RESID 17 (D): H 8.263 8.263 8.556 -0.293 RESID 18 (G): N 108.815 108.815 107.030 1.785 RESID 18 (G): CA 45.758 45.758 44.695 1.063 RESID 18 (G): H 8.239 8.239 8.176 0.063 RESID 19 (A): N 123.128 123.128 123.325 -0.197 RESID 19 (A): CA 53.164 53.164 52.578 0.586 RESID 19 (A): CB 19.084 19.084 19.661 -0.577 RESID 19 (A): H 8.001 8.001 8.128 -0.127 RESID 20 (E): N 117.663 117.663 122.314 -4.651 RESID 20 (E): CA 57.275 57.275 55.379 1.896 RESID 20 (E): CB 29.250 29.250 31.950 -2.700 RESID 20 (E): H 8.231 8.231 8.508 -0.277 RESID 21 (V): N 119.044 119.044 126.695 -7.651 RESID 21 (V): CA 62.755 62.755 65.088 -2.333 RESID 21 (V): CB 32.268 32.268 32.291 -0.023 RESID 21 (V): H 7.767 7.767 8.769 -1.002 RESID 22 (E): N 121.765 121.765 118.130 3.635 RESID 22 (E): CA 56.613 56.613 58.506 -1.893 RESID 22 (E): CB 29.833 29.833 29.511 0.322 RESID 22 (E): H 7.969 7.969 8.156 -0.187 RESID 23 (L): N 120.996 120.996 118.101 2.895 RESID 23 (L): CA 54.310 54.310 56.204 -1.894 RESID 23 (L): CB 42.223 42.223 42.277 -0.054 RESID 23 (L): H 7.917 7.917 7.806 0.111 RESID 24 (S): N 114.702 114.702 115.125 -0.423 RESID 24 (S): CA 57.593 57.593 58.883 -1.290 RESID 24 (S): CB 64.515 64.515 62.234 2.281 RESID 24 (S): H 7.564 7.564 7.727 -0.163 RESID 25 (A): N 125.059 125.059 131.246 -6.187 RESID 25 (A): CA 55.898 55.898 55.638 0.260 RESID 25 (A): CB 16.330 16.330 17.066 -0.736 RESID 25 (A): H 8.630 8.630 8.223 0.407 RESID 27 (V): N 118.016 118.016 116.871 1.145 RESID 27 (V): CA 65.826 65.826 65.854 -0.028 RESID 27 (V): CB 31.686 31.686 31.672 0.014 RESID 27 (V): H 7.294 7.294 7.507 -0.213 RESID 28 (L): N 119.933 119.933 119.557 0.376 RESID 28 (L): CA 57.990 57.990 57.935 0.055 RESID 28 (L): CB 41.429 41.429 41.227 0.202 RESID 28 (L): H 7.939 7.939 7.424 0.515 RESID 29 (Q): N 117.644 117.644 117.364 0.280 RESID 29 (Q): CA 59.367 59.367 58.628 0.739 RESID 29 (Q): CB 28.297 28.297 28.046 0.251 RESID 29 (Q): H 8.179 8.179 7.734 0.445 RESID 30 (E): N 118.389 118.389 120.814 -2.425 RESID 30 (E): CA 59.128 59.128 59.302 -0.174 RESID 30 (E): CB 29.038 29.038 29.616 -0.578 RESID 30 (E): H 7.752 7.752 8.198 -0.446 RESID 31 (I): N 120.796 120.796 120.486 0.310 RESID 31 (I): CA 65.509 65.509 65.508 0.001 RESID 31 (I): CB 37.775 37.775 37.998 -0.223 RESID 31 (I): H 8.131 8.131 7.977 0.154 RESID 32 (Y): N 120.550 120.550 119.071 1.479 RESID 32 (Y): CA 61.405 61.405 61.800 -0.395 RESID 32 (Y): CB 38.358 38.358 37.903 0.455 RESID 32 (Y): H 8.214 8.214 8.057 0.157 RESID 33 (L): N 117.578 117.578 119.016 -1.438 RESID 33 (L): CA 57.513 57.513 58.127 -0.614 RESID 33 (L): CB 41.657 41.657 40.765 0.892 RESID 33 (L): H 8.347 8.347 7.961 0.386 RESID 34 (S): N 114.635 114.635 115.293 -0.658 RESID 34 (S): CA 61.405 61.405 61.814 -0.409 RESID 34 (S): CB 63.403 63.403 62.592 0.811 RESID 34 (S): H 7.986 7.986 8.479 -0.493 RESID 35 (G): N 110.749 110.749 109.883 0.866 RESID 35 (G): CA 46.897 46.897 46.894 0.003 RESID 35 (G): H 8.302 8.302 8.430 -0.128 RESID 36 (L): N 121.632 121.632 122.849 -1.217 RESID 36 (L): CA 57.619 57.619 57.542 0.077 RESID 36 (L): CB 41.799 41.799 41.874 -0.076 RESID 36 (L): H 8.194 8.194 8.027 0.167 RESID 37 (R): N 118.274 118.274 118.442 -0.168 RESID 37 (R): CA 59.049 59.049 59.924 -0.875 RESID 37 (R): CB 30.044 30.044 30.069 -0.025 RESID 37 (R): H 7.934 7.934 7.846 0.088 RESID 38 (S): N 114.239 114.239 116.273 -2.034 RESID 38 (S): CA 60.531 60.531 61.016 -0.485 RESID 38 (S): CB 63.509 63.509 63.256 0.253 RESID 38 (S): H 7.913 7.913 7.834 0.079 RESID 39 (W): N 123.095 123.095 124.756 -1.661 RESID 39 (W): CA 59.870 59.870 61.020 -1.151 RESID 39 (W): CB 28.721 28.721 29.209 -0.488 RESID 39 (W): H 8.108 8.108 8.905 -0.797 RESID 40 (K): N 119.629 119.629 118.599 1.030 RESID 40 (K): CA 59.525 59.525 60.212 -0.687 RESID 40 (K): CB 32.109 32.109 31.863 0.246 RESID 40 (K): H 7.938 7.938 7.813 0.125 RESID 41 (R): N 117.834 117.834 117.701 0.133 RESID 41 (R): CA 57.857 57.857 59.035 -1.178 RESID 41 (R): CB 30.203 30.203 29.921 0.282 RESID 41 (R): H 7.863 7.863 7.906 -0.043 RESID 42 (H): N 115.774 115.774 117.398 -1.624 RESID 42 (H): CA 57.487 57.487 59.076 -1.589 RESID 42 (H): CB 30.786 30.786 30.213 0.573 RESID 42 (H): H 7.919 7.919 7.636 0.283 RESID 43 (L): N 120.243 120.243 120.170 0.073 RESID 43 (L): CA 56.745 56.745 55.108 1.637 RESID 43 (L): CB 42.276 42.276 41.316 0.959 RESID 43 (L): H 8.162 8.162 8.456 -0.294 RESID 44 (S): N 114.616 114.616 116.388 -1.772 RESID 44 (S): CA 60.987 60.987 62.200 -1.213 RESID 44 (S): CB 62.768 62.768 62.788 -0.020 RESID 44 (S): H 8.033 8.033 8.157 -0.124 RESID 45 (R): N 120.757 120.757 121.521 -0.764 RESID 45 (R): CA 57.513 57.513 59.230 -1.717 RESID 45 (R): CB 29.462 29.462 29.743 -0.281 RESID 45 (R): H 7.763 7.763 8.323 -0.560 RESID 46 (F): N 118.237 118.237 116.381 1.856 RESID 46 (F): CA 59.155 59.155 60.930 -1.775 RESID 46 (F): CB 39.311 39.311 38.833 0.478 RESID 46 (F): H 7.673 7.673 8.147 -0.474 RESID 47 (W): N 118.484 118.484 120.295 -1.811 RESID 47 (W): CA 58.837 58.837 59.477 -0.640 RESID 47 (W): CB 29.833 29.833 29.967 -0.134 RESID 47 (W): H 7.614 7.614 8.311 -0.697 RESID 48 (N): N 114.629 114.629 117.737 -3.108 RESID 48 (N): CA 54.124 54.124 54.704 -0.580 RESID 48 (N): CB 38.887 38.887 38.806 0.081 RESID 48 (N): H 7.811 7.811 8.128 -0.317 RESID 49 (D): N 118.029 118.029 120.733 -2.704 RESID 49 (D): CA 54.310 54.310 55.774 -1.464 RESID 49 (D): CB 40.793 40.793 41.199 -0.406 RESID 49 (D): H 7.775 7.775 7.814 -0.039 N HA C CA CB H RESID 3 (E): 0.010 ----- ----- -0.008 -0.442 -0.272 RESID 4 (A): -2.618 ----- ----- 1.262 -2.623 -0.198 RESID 5 (H): -3.557 ----- ----- -5.302 -1.229 -0.413 RESID 6 (Q): 2.132 ----- ----- -2.520 0.990 -0.425 RESID 7 (A): 5.430 ----- ----- -2.088 0.779 0.410 RESID 8 (V): 2.849 ----- ----- -1.246 0.576 0.249 RESID 9 (G): 5.658 ----- ----- 0.721 ----- 0.625 RESID 10 (F): 1.607 ----- ----- 0.108 -1.000 -0.525 RESID 11 (R): 0.663 ----- ----- -1.429 -0.208 -0.556 RESID 13 (S): 0.620 ----- ----- -1.054 0.368 -0.113 RESID 14 (L): 0.606 ----- ----- 0.356 0.390 0.756 RESID 15 (T): -0.536 ----- ----- -0.948 0.323 -0.326 RESID 16 (S): 1.043 ----- ----- 0.682 -0.154 -0.077 RESID 17 (D): 3.088 ----- ----- 0.903 0.075 -0.293 RESID 18 (G): 1.785 ----- ----- 1.063 ----- 0.063 RESID 19 (A): -0.197 ----- ----- 0.586 -0.577 -0.127 RESID 20 (E): -4.651 ----- ----- 1.896 -2.700 -0.277 RESID 21 (V): -7.651 ----- ----- -2.333 -0.023 -1.002 RESID 22 (E): 3.635 ----- ----- -1.893 0.322 -0.187 RESID 23 (L): 2.895 ----- ----- -1.894 -0.054 0.111 RESID 24 (S): -0.423 ----- ----- -1.290 2.281 -0.163 RESID 25 (A): -6.187 ----- ----- 0.260 -0.736 0.407 RESID 27 (V): 1.145 ----- ----- -0.028 0.014 -0.213 RESID 28 (L): 0.376 ----- ----- 0.055 0.202 0.515 RESID 29 (Q): 0.280 ----- ----- 0.739 0.251 0.445 RESID 30 (E): -2.425 ----- ----- -0.174 -0.578 -0.446 RESID 31 (I): 0.310 ----- ----- 0.001 -0.223 0.154 RESID 32 (Y): 1.479 ----- ----- -0.395 0.455 0.157 RESID 33 (L): -1.438 ----- ----- -0.614 0.892 0.386 RESID 34 (S): -0.658 ----- ----- -0.409 0.811 -0.493 RESID 35 (G): 0.866 ----- ----- 0.003 ----- -0.128 RESID 36 (L): -1.217 ----- ----- 0.077 -0.076 0.167 RESID 37 (R): -0.168 ----- ----- -0.875 -0.025 0.088 RESID 38 (S): -2.034 ----- ----- -0.485 0.253 0.079 RESID 39 (W): -1.661 ----- ----- -1.151 -0.488 -0.797 RESID 40 (K): 1.030 ----- ----- -0.687 0.246 0.125 RESID 41 (R): 0.133 ----- ----- -1.178 0.282 -0.043 RESID 42 (H): -1.624 ----- ----- -1.589 0.573 0.283 RESID 43 (L): 0.073 ----- ----- 1.637 0.959 -0.294 RESID 44 (S): -1.772 ----- ----- -1.213 -0.020 -0.124 RESID 45 (R): -0.764 ----- ----- -1.717 -0.281 -0.560 RESID 46 (F): 1.856 ----- ----- -1.775 0.478 -0.474 RESID 47 (W): -1.811 ----- ----- -0.640 -0.134 -0.697 RESID 48 (N): -3.108 ----- ----- -0.580 0.081 -0.317 RESID 49 (D): -2.704 ----- ----- -1.464 -0.406 -0.039 DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 46 Average Difference: 0.092 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 46 Average Difference: 0.559 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 43 Average Difference: 0.054 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 46 Average Difference: 0.097 +/- 0.381 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 121.728 5.672 RESID 2 (A): CA 52.536 52.536 54.587 -2.051 RESID 2 (A): CB 19.031 19.031 18.528 0.503 RESID 2 (A): H 8.593 8.593 8.186 0.407 RESID 3 (E): N 120.977 120.977 119.301 1.676 RESID 3 (E): CA 56.295 56.295 57.657 -1.362 RESID 3 (E): CB 29.939 29.939 29.912 0.027 RESID 3 (E): H 8.301 8.301 8.436 -0.135 RESID 4 (A): N 125.568 125.568 118.894 6.674 RESID 4 (A): CA 52.509 52.509 51.308 1.201 RESID 4 (A): CB 19.084 19.084 20.375 -1.291 RESID 4 (A): H 8.229 8.229 7.355 0.874 RESID 5 (H): N 117.815 117.815 118.522 -0.707 RESID 5 (H): CA 55.157 55.157 59.283 -4.126 RESID 5 (H): CB 28.827 28.827 30.202 -1.375 RESID 5 (H): H 8.363 8.363 8.671 -0.308 RESID 6 (Q): N 121.556 121.556 118.797 2.759 RESID 6 (Q): CA 55.739 55.739 56.565 -0.826 RESID 6 (Q): CB 29.409 29.409 28.834 0.575 RESID 6 (Q): H 8.289 8.289 8.343 -0.054 RESID 7 (A): N 126.411 126.411 120.277 6.134 RESID 7 (A): CA 52.404 52.404 52.394 0.010 RESID 7 (A): CB 18.978 18.978 18.774 0.204 RESID 7 (A): H 8.311 8.311 8.124 0.187 RESID 8 (V): N 119.771 119.771 122.214 -2.443 RESID 8 (V): CA 62.491 62.491 61.886 0.605 RESID 8 (V): CB 32.586 32.586 33.404 -0.818 RESID 8 (V): H 8.018 8.018 8.232 -0.214 RESID 9 (G): N 112.108 112.108 114.266 -2.158 RESID 9 (G): CA 45.044 45.044 45.417 -0.374 RESID 9 (G): H 8.243 8.243 8.558 -0.315 RESID 10 (F): N 120.842 120.842 118.964 1.878 RESID 10 (F): CA 57.725 57.725 57.212 0.513 RESID 10 (F): CB 39.628 39.628 41.263 -1.635 RESID 10 (F): H 7.983 7.983 7.650 0.333 RESID 11 (R): N 125.277 125.277 120.720 4.557 RESID 11 (R): CA 53.410 53.410 54.622 -1.212 RESID 11 (R): CB 30.574 30.574 33.399 -2.825 RESID 11 (R): H 8.016 8.016 8.463 -0.447 RESID 13 (S): N 115.938 115.938 112.595 3.343 RESID 13 (S): CA 58.043 58.043 61.327 -3.284 RESID 13 (S): CB 63.774 63.774 62.569 1.205 RESID 13 (S): H 8.197 8.197 8.487 -0.290 RESID 14 (L): N 124.186 124.186 122.434 1.752 RESID 14 (L): CA 55.422 55.422 57.427 -2.005 RESID 14 (L): CB 42.329 42.329 41.257 1.072 RESID 14 (L): H 8.256 8.256 7.431 0.825 RESID 15 (T): N 112.858 112.858 110.090 2.768 RESID 15 (T): CA 61.379 61.379 64.781 -3.402 RESID 15 (T): CB 69.810 69.810 68.622 1.188 RESID 15 (T): H 7.913 7.913 7.811 0.102 RESID 16 (S): N 117.578 117.578 116.067 1.511 RESID 16 (S): CA 58.678 58.678 59.664 -0.986 RESID 16 (S): CB 63.668 63.668 63.671 -0.003 RESID 16 (S): H 8.154 8.154 7.597 0.557 RESID 17 (D): N 122.030 122.030 119.921 2.109 RESID 17 (D): CA 54.680 54.680 55.125 -0.445 RESID 17 (D): CB 40.899 40.899 38.854 2.045 RESID 17 (D): H 8.263 8.263 7.676 0.587 RESID 18 (G): N 108.815 108.815 103.724 5.091 RESID 18 (G): CA 45.758 45.758 45.379 0.379 RESID 18 (G): H 8.239 8.239 8.375 -0.136 RESID 19 (A): N 123.128 123.128 122.414 0.714 RESID 19 (A): CA 53.164 53.164 53.385 -0.221 RESID 19 (A): CB 19.084 19.084 19.076 0.008 RESID 19 (A): H 8.001 8.001 7.886 0.115 RESID 20 (E): N 117.663 117.663 118.780 -1.117 RESID 20 (E): CA 57.275 57.275 56.422 0.853 RESID 20 (E): CB 29.250 29.250 30.229 -0.979 RESID 20 (E): H 8.231 8.231 8.047 0.184 RESID 21 (V): N 119.044 119.044 125.083 -6.039 RESID 21 (V): CA 62.755 62.755 61.356 1.399 RESID 21 (V): CB 32.268 32.268 33.779 -1.511 RESID 21 (V): H 7.767 7.767 8.272 -0.505 RESID 22 (E): N 121.765 121.765 124.762 -2.997 RESID 22 (E): CA 56.613 56.613 57.733 -1.120 RESID 22 (E): CB 29.833 29.833 29.945 -0.112 RESID 22 (E): H 7.969 7.969 8.595 -0.626 RESID 23 (L): N 120.996 120.996 120.394 0.602 RESID 23 (L): CA 54.310 54.310 54.706 -0.396 RESID 23 (L): CB 42.223 42.223 42.918 -0.695 RESID 23 (L): H 7.917 7.917 7.556 0.361 RESID 24 (S): N 114.702 114.702 120.608 -5.906 RESID 24 (S): CA 57.593 57.593 58.852 -1.259 RESID 24 (S): CB 64.515 64.515 63.060 1.455 RESID 24 (S): H 7.564 7.564 8.969 -1.405 RESID 25 (A): N 125.059 125.059 126.465 -1.406 RESID 25 (A): CA 55.898 55.898 56.313 -0.415 RESID 25 (A): CB 16.330 16.330 16.907 -0.577 RESID 25 (A): H 8.630 8.630 8.881 -0.251 RESID 27 (V): N 118.016 118.016 117.672 0.344 RESID 27 (V): CA 65.826 65.826 65.897 -0.071 RESID 27 (V): CB 31.686 31.686 31.543 0.143 RESID 27 (V): H 7.294 7.294 7.323 -0.029 RESID 28 (L): N 119.933 119.933 120.098 -0.165 RESID 28 (L): CA 57.990 57.990 58.356 -0.366 RESID 28 (L): CB 41.429 41.429 41.303 0.126 RESID 28 (L): H 7.939 7.939 8.381 -0.442 RESID 29 (Q): N 117.644 117.644 119.074 -1.430 RESID 29 (Q): CA 59.367 59.367 59.490 -0.123 RESID 29 (Q): CB 28.297 28.297 28.541 -0.243 RESID 29 (Q): H 8.179 8.179 8.720 -0.541 RESID 30 (E): N 118.389 118.389 120.483 -2.094 RESID 30 (E): CA 59.128 59.128 59.364 -0.236 RESID 30 (E): CB 29.038 29.038 29.571 -0.533 RESID 30 (E): H 7.752 7.752 7.788 -0.036 RESID 31 (I): N 120.796 120.796 120.611 0.185 RESID 31 (I): CA 65.509 65.509 65.273 0.236 RESID 31 (I): CB 37.775 37.775 38.081 -0.306 RESID 31 (I): H 8.131 8.131 8.183 -0.052 RESID 32 (Y): N 120.550 120.550 120.785 -0.235 RESID 32 (Y): CA 61.405 61.405 61.881 -0.476 RESID 32 (Y): CB 38.358 38.358 38.527 -0.169 RESID 32 (Y): H 8.214 8.214 8.187 0.027 RESID 33 (L): N 117.578 117.578 119.153 -1.575 RESID 33 (L): CA 57.513 57.513 57.218 0.295 RESID 33 (L): CB 41.657 41.657 41.660 -0.002 RESID 33 (L): H 8.347 8.347 8.154 0.193 RESID 34 (S): N 114.635 114.635 114.473 0.162 RESID 34 (S): CA 61.405 61.405 61.455 -0.050 RESID 34 (S): CB 63.403 63.403 62.498 0.905 RESID 34 (S): H 7.986 7.986 8.249 -0.263 RESID 35 (G): N 110.749 110.749 109.478 1.271 RESID 35 (G): CA 46.897 46.897 46.339 0.558 RESID 35 (G): H 8.302 8.302 7.857 0.445 RESID 36 (L): N 121.632 121.632 121.932 -0.300 RESID 36 (L): CA 57.619 57.619 57.320 0.299 RESID 36 (L): CB 41.799 41.799 41.315 0.484 RESID 36 (L): H 8.194 8.194 6.596 1.598 RESID 37 (R): N 118.274 118.274 118.954 -0.680 RESID 37 (R): CA 59.049 59.049 59.607 -0.558 RESID 37 (R): CB 30.044 30.044 30.163 -0.119 RESID 37 (R): H 7.934 7.934 7.355 0.579 RESID 38 (S): N 114.239 114.239 115.127 -0.888 RESID 38 (S): CA 60.531 60.531 61.245 -0.714 RESID 38 (S): CB 63.509 63.509 62.961 0.548 RESID 38 (S): H 7.913 7.913 7.712 0.201 RESID 39 (W): N 123.095 123.095 123.667 -0.572 RESID 39 (W): CA 59.870 59.870 57.259 2.611 RESID 39 (W): CB 28.721 28.721 28.244 0.477 RESID 39 (W): H 8.108 8.108 8.442 -0.334 RESID 40 (K): N 119.629 119.629 119.882 -0.253 RESID 40 (K): CA 59.525 59.525 59.781 -0.256 RESID 40 (K): CB 32.109 32.109 32.171 -0.062 RESID 40 (K): H 7.938 7.938 7.949 -0.011 RESID 41 (R): N 117.834 117.834 116.991 0.843 RESID 41 (R): CA 57.857 57.857 59.091 -1.234 RESID 41 (R): CB 30.203 30.203 30.140 0.063 RESID 41 (R): H 7.863 7.863 7.691 0.172 RESID 42 (H): N 115.774 115.774 117.324 -1.550 RESID 42 (H): CA 57.487 57.487 59.148 -1.661 RESID 42 (H): CB 30.786 30.786 30.005 0.781 RESID 42 (H): H 7.919 7.919 7.648 0.271 RESID 43 (L): N 120.243 120.243 120.351 -0.108 RESID 43 (L): CA 56.745 56.745 55.385 1.360 RESID 43 (L): CB 42.276 42.276 42.089 0.187 RESID 43 (L): H 8.162 8.162 8.803 -0.641 RESID 44 (S): N 114.616 114.616 116.609 -1.993 RESID 44 (S): CA 60.987 60.987 62.279 -1.292 RESID 44 (S): CB 62.768 62.768 62.658 0.110 RESID 44 (S): H 8.033 8.033 8.167 -0.134 RESID 45 (R): N 120.757 120.757 120.489 0.268 RESID 45 (R): CA 57.513 57.513 59.149 -1.636 RESID 45 (R): CB 29.462 29.462 29.820 -0.358 RESID 45 (R): H 7.763 7.763 8.064 -0.301 RESID 46 (F): N 118.237 118.237 117.093 1.144 RESID 46 (F): CA 59.155 59.155 60.914 -1.759 RESID 46 (F): CB 39.311 39.311 38.810 0.501 RESID 46 (F): H 7.673 7.673 8.015 -0.342 RESID 47 (W): N 118.484 118.484 119.918 -1.434 RESID 47 (W): CA 58.837 58.837 58.996 -0.159 RESID 47 (W): CB 29.833 29.833 30.239 -0.406 RESID 47 (W): H 7.614 7.614 8.517 -0.903 RESID 48 (N): N 114.629 114.629 117.267 -2.638 RESID 48 (N): CA 54.124 54.124 54.844 -0.720 RESID 48 (N): CB 38.887 38.887 38.722 0.165 RESID 48 (N): H 7.811 7.811 7.909 -0.098 RESID 49 (D): N 118.029 118.029 120.098 -2.069 RESID 49 (D): CA 54.310 54.310 52.606 1.704 RESID 49 (D): CB 40.793 40.793 40.405 0.388 RESID 49 (D): H 7.775 7.775 7.399 0.376 N HA C CA CB H RESID 3 (E): 1.676 ----- ----- -1.362 0.027 -0.135 RESID 4 (A): 6.674 ----- ----- 1.201 -1.291 0.874 RESID 5 (H): -0.707 ----- ----- -4.126 -1.375 -0.308 RESID 6 (Q): 2.759 ----- ----- -0.826 0.575 -0.054 RESID 7 (A): 6.134 ----- ----- 0.010 0.204 0.187 RESID 8 (V): -2.443 ----- ----- 0.605 -0.818 -0.214 RESID 9 (G): -2.158 ----- ----- -0.374 ----- -0.315 RESID 10 (F): 1.878 ----- ----- 0.513 -1.635 0.333 RESID 11 (R): 4.557 ----- ----- -1.212 -2.825 -0.447 RESID 13 (S): 3.343 ----- ----- -3.284 1.205 -0.290 RESID 14 (L): 1.752 ----- ----- -2.005 1.072 0.825 RESID 15 (T): 2.768 ----- ----- -3.402 1.188 0.102 RESID 16 (S): 1.511 ----- ----- -0.986 -0.003 0.557 RESID 17 (D): 2.109 ----- ----- -0.445 2.045 0.587 RESID 18 (G): 5.091 ----- ----- 0.379 ----- -0.136 RESID 19 (A): 0.714 ----- ----- -0.221 0.008 0.115 RESID 20 (E): -1.117 ----- ----- 0.853 -0.979 0.184 RESID 21 (V): -6.039 ----- ----- 1.399 -1.511 -0.505 RESID 22 (E): -2.997 ----- ----- -1.120 -0.112 -0.626 RESID 23 (L): 0.602 ----- ----- -0.396 -0.695 0.361 RESID 24 (S): -5.906 ----- ----- -1.259 1.455 -1.405 RESID 25 (A): -1.406 ----- ----- -0.415 -0.577 -0.251 RESID 27 (V): 0.344 ----- ----- -0.071 0.143 -0.029 RESID 28 (L): -0.165 ----- ----- -0.366 0.126 -0.442 RESID 29 (Q): -1.430 ----- ----- -0.123 -0.243 -0.541 RESID 30 (E): -2.094 ----- ----- -0.236 -0.533 -0.036 RESID 31 (I): 0.185 ----- ----- 0.236 -0.306 -0.052 RESID 32 (Y): -0.235 ----- ----- -0.476 -0.169 0.027 RESID 33 (L): -1.575 ----- ----- 0.295 -0.002 0.193 RESID 34 (S): 0.162 ----- ----- -0.050 0.905 -0.263 RESID 35 (G): 1.271 ----- ----- 0.558 ----- 0.445 RESID 36 (L): -0.300 ----- ----- 0.299 0.484 1.598 RESID 37 (R): -0.680 ----- ----- -0.558 -0.119 0.579 RESID 38 (S): -0.888 ----- ----- -0.714 0.548 0.201 RESID 39 (W): -0.572 ----- ----- 2.611 0.477 -0.334 RESID 40 (K): -0.253 ----- ----- -0.256 -0.062 -0.011 RESID 41 (R): 0.843 ----- ----- -1.234 0.063 0.172 RESID 42 (H): -1.550 ----- ----- -1.661 0.781 0.271 RESID 43 (L): -0.108 ----- ----- 1.360 0.187 -0.641 RESID 44 (S): -1.993 ----- ----- -1.292 0.110 -0.134 RESID 45 (R): 0.268 ----- ----- -1.636 -0.358 -0.301 RESID 46 (F): 1.144 ----- ----- -1.759 0.501 -0.342 RESID 47 (W): -1.434 ----- ----- -0.159 -0.406 -0.903 RESID 48 (N): -2.638 ----- ----- -0.720 0.165 -0.098 RESID 49 (D): -2.069 ----- ----- 1.704 0.388 0.376 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 46 Average Difference: -0.233 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 46 Average Difference: 0.495 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 43 Average Difference: 0.020 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 46 Average Difference: 0.009 +/- 0.503 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 126.399 1.001 RESID 2 (A): CA 52.536 52.536 52.453 0.083 RESID 2 (A): CB 19.031 19.031 19.329 -0.298 RESID 2 (A): H 8.593 8.593 7.896 0.697 RESID 3 (E): N 120.977 120.977 119.628 1.349 RESID 3 (E): CA 56.295 56.295 56.011 0.284 RESID 3 (E): CB 29.939 29.939 31.382 -1.443 RESID 3 (E): H 8.301 8.301 8.426 -0.125 RESID 4 (A): N 125.568 125.568 124.108 1.460 RESID 4 (A): CA 52.509 52.509 52.288 0.222 RESID 4 (A): CB 19.084 19.084 18.282 0.802 RESID 4 (A): H 8.229 8.229 8.398 -0.169 RESID 5 (H): N 117.815 117.815 120.511 -2.696 RESID 5 (H): CA 55.157 55.157 57.445 -2.288 RESID 5 (H): CB 28.827 28.827 30.133 -1.306 RESID 5 (H): H 8.363 8.363 8.456 -0.093 RESID 6 (Q): N 121.556 121.556 119.534 2.022 RESID 6 (Q): CA 55.739 55.739 55.967 -0.228 RESID 6 (Q): CB 29.409 29.409 29.308 0.101 RESID 6 (Q): H 8.289 8.289 8.075 0.214 RESID 7 (A): N 126.411 126.411 126.967 -0.556 RESID 7 (A): CA 52.404 52.404 51.626 0.778 RESID 7 (A): CB 18.978 18.978 20.728 -1.750 RESID 7 (A): H 8.311 8.311 8.375 -0.064 RESID 8 (V): N 119.771 119.771 121.912 -2.141 RESID 8 (V): CA 62.491 62.491 61.968 0.523 RESID 8 (V): CB 32.586 32.586 34.253 -1.667 RESID 8 (V): H 8.018 8.018 8.300 -0.282 RESID 9 (G): N 112.108 112.108 114.127 -2.019 RESID 9 (G): CA 45.044 45.044 45.755 -0.711 RESID 9 (G): H 8.243 8.243 8.506 -0.263 RESID 10 (F): N 120.842 120.842 119.915 0.927 RESID 10 (F): CA 57.725 57.725 56.705 1.020 RESID 10 (F): CB 39.628 39.628 41.578 -1.950 RESID 10 (F): H 7.983 7.983 7.618 0.365 RESID 11 (R): N 125.277 125.277 123.990 1.287 RESID 11 (R): CA 53.410 53.410 55.213 -1.803 RESID 11 (R): CB 30.574 30.574 29.227 1.347 RESID 11 (R): H 8.016 8.016 8.560 -0.544 RESID 13 (S): N 115.938 115.938 117.209 -1.271 RESID 13 (S): CA 58.043 58.043 58.077 -0.034 RESID 13 (S): CB 63.774 63.774 63.985 -0.211 RESID 13 (S): H 8.197 8.197 8.194 0.003 RESID 14 (L): N 124.186 124.186 122.747 1.439 RESID 14 (L): CA 55.422 55.422 54.723 0.699 RESID 14 (L): CB 42.329 42.329 42.652 -0.323 RESID 14 (L): H 8.256 8.256 8.300 -0.044 RESID 15 (T): N 112.858 112.858 113.907 -1.049 RESID 15 (T): CA 61.379 61.379 60.888 0.491 RESID 15 (T): CB 69.810 69.810 69.478 0.332 RESID 15 (T): H 7.913 7.913 8.356 -0.443 RESID 16 (S): N 117.578 117.578 119.060 -1.482 RESID 16 (S): CA 58.678 58.678 57.479 1.199 RESID 16 (S): CB 63.668 63.668 63.862 -0.194 RESID 16 (S): H 8.154 8.154 7.731 0.423 RESID 17 (D): N 122.030 122.030 120.707 1.323 RESID 17 (D): CA 54.680 54.680 54.177 0.503 RESID 17 (D): CB 40.899 40.899 40.872 0.027 RESID 17 (D): H 8.263 8.263 8.459 -0.196 RESID 18 (G): N 108.815 108.815 107.703 1.112 RESID 18 (G): CA 45.758 45.758 44.692 1.066 RESID 18 (G): H 8.239 8.239 8.700 -0.461 RESID 19 (A): N 123.128 123.128 123.846 -0.718 RESID 19 (A): CA 53.164 53.164 53.014 0.150 RESID 19 (A): CB 19.084 19.084 19.586 -0.502 RESID 19 (A): H 8.001 8.001 7.545 0.456 RESID 20 (E): N 117.663 117.663 122.537 -4.874 RESID 20 (E): CA 57.275 57.275 56.611 0.664 RESID 20 (E): CB 29.250 29.250 30.008 -0.758 RESID 20 (E): H 8.231 8.231 8.345 -0.114 RESID 21 (V): N 119.044 119.044 125.661 -6.617 RESID 21 (V): CA 62.755 62.755 61.166 1.589 RESID 21 (V): CB 32.268 32.268 33.877 -1.609 RESID 21 (V): H 7.767 7.767 8.202 -0.435 RESID 22 (E): N 121.765 121.765 125.973 -4.208 RESID 22 (E): CA 56.613 56.613 58.607 -1.994 RESID 22 (E): CB 29.833 29.833 30.132 -0.299 RESID 22 (E): H 7.969 7.969 8.680 -0.711 RESID 23 (L): N 120.996 120.996 119.752 1.244 RESID 23 (L): CA 54.310 54.310 56.574 -2.264 RESID 23 (L): CB 42.223 42.223 41.818 0.405 RESID 23 (L): H 7.917 7.917 7.838 0.079 RESID 24 (S): N 114.702 114.702 114.875 -0.173 RESID 24 (S): CA 57.593 57.593 58.545 -0.952 RESID 24 (S): CB 64.515 64.515 62.016 2.499 RESID 24 (S): H 7.564 7.564 8.062 -0.498 RESID 25 (A): N 125.059 125.059 131.260 -6.201 RESID 25 (A): CA 55.898 55.898 55.704 0.194 RESID 25 (A): CB 16.330 16.330 17.018 -0.688 RESID 25 (A): H 8.630 8.630 8.244 0.386 RESID 27 (V): N 118.016 118.016 117.060 0.956 RESID 27 (V): CA 65.826 65.826 65.949 -0.123 RESID 27 (V): CB 31.686 31.686 31.437 0.249 RESID 27 (V): H 7.294 7.294 7.493 -0.199 RESID 28 (L): N 119.933 119.933 119.298 0.635 RESID 28 (L): CA 57.990 57.990 58.217 -0.227 RESID 28 (L): CB 41.429 41.429 41.110 0.319 RESID 28 (L): H 7.939 7.939 7.552 0.387 RESID 29 (Q): N 117.644 117.644 118.463 -0.819 RESID 29 (Q): CA 59.367 59.367 59.450 -0.083 RESID 29 (Q): CB 28.297 28.297 28.442 -0.144 RESID 29 (Q): H 8.179 8.179 7.809 0.370 RESID 30 (E): N 118.389 118.389 120.705 -2.316 RESID 30 (E): CA 59.128 59.128 59.434 -0.306 RESID 30 (E): CB 29.038 29.038 29.572 -0.534 RESID 30 (E): H 7.752 7.752 8.145 -0.393 RESID 31 (I): N 120.796 120.796 121.274 -0.478 RESID 31 (I): CA 65.509 65.509 65.447 0.062 RESID 31 (I): CB 37.775 37.775 38.152 -0.377 RESID 31 (I): H 8.131 8.131 8.428 -0.297 RESID 32 (Y): N 120.550 120.550 120.764 -0.214 RESID 32 (Y): CA 61.405 61.405 62.318 -0.913 RESID 32 (Y): CB 38.358 38.358 38.568 -0.209 RESID 32 (Y): H 8.214 8.214 8.251 -0.037 RESID 33 (L): N 117.578 117.578 118.061 -0.483 RESID 33 (L): CA 57.513 57.513 57.834 -0.321 RESID 33 (L): CB 41.657 41.657 41.720 -0.063 RESID 33 (L): H 8.347 8.347 8.530 -0.183 RESID 34 (S): N 114.635 114.635 114.518 0.117 RESID 34 (S): CA 61.405 61.405 61.450 -0.045 RESID 34 (S): CB 63.403 63.403 62.587 0.816 RESID 34 (S): H 7.986 7.986 8.543 -0.557 RESID 35 (G): N 110.749 110.749 110.352 0.397 RESID 35 (G): CA 46.897 46.897 46.744 0.153 RESID 35 (G): H 8.302 8.302 8.274 0.028 RESID 36 (L): N 121.632 121.632 122.261 -0.629 RESID 36 (L): CA 57.619 57.619 57.826 -0.207 RESID 36 (L): CB 41.799 41.799 41.485 0.314 RESID 36 (L): H 8.194 8.194 7.454 0.740 RESID 37 (R): N 118.274 118.274 118.703 -0.429 RESID 37 (R): CA 59.049 59.049 59.634 -0.585 RESID 37 (R): CB 30.044 30.044 30.005 0.040 RESID 37 (R): H 7.934 7.934 7.538 0.396 RESID 38 (S): N 114.239 114.239 116.466 -2.227 RESID 38 (S): CA 60.531 60.531 62.026 -1.495 RESID 38 (S): CB 63.509 63.509 62.830 0.679 RESID 38 (S): H 7.913 7.913 7.570 0.343 RESID 39 (W): N 123.095 123.095 123.024 0.071 RESID 39 (W): CA 59.870 59.870 59.757 0.113 RESID 39 (W): CB 28.721 28.721 29.432 -0.711 RESID 39 (W): H 8.108 8.108 8.539 -0.431 RESID 40 (K): N 119.629 119.629 119.605 0.024 RESID 40 (K): CA 59.525 59.525 60.136 -0.611 RESID 40 (K): CB 32.109 32.109 32.153 -0.044 RESID 40 (K): H 7.938 7.938 8.002 -0.064 RESID 41 (R): N 117.834 117.834 117.371 0.463 RESID 41 (R): CA 57.857 57.857 58.953 -1.096 RESID 41 (R): CB 30.203 30.203 29.744 0.459 RESID 41 (R): H 7.863 7.863 7.767 0.096 RESID 42 (H): N 115.774 115.774 116.612 -0.838 RESID 42 (H): CA 57.487 57.487 59.367 -1.879 RESID 42 (H): CB 30.786 30.786 30.208 0.578 RESID 42 (H): H 7.919 7.919 7.801 0.118 RESID 43 (L): N 120.243 120.243 120.355 -0.112 RESID 43 (L): CA 56.745 56.745 55.496 1.249 RESID 43 (L): CB 42.276 42.276 41.938 0.339 RESID 43 (L): H 8.162 8.162 8.923 -0.761 RESID 44 (S): N 114.616 114.616 116.268 -1.652 RESID 44 (S): CA 60.987 60.987 62.615 -1.628 RESID 44 (S): CB 62.768 62.768 62.606 0.162 RESID 44 (S): H 8.033 8.033 8.119 -0.086 RESID 45 (R): N 120.757 120.757 120.824 -0.067 RESID 45 (R): CA 57.513 57.513 59.501 -1.988 RESID 45 (R): CB 29.462 29.462 29.939 -0.477 RESID 45 (R): H 7.763 7.763 8.087 -0.324 RESID 46 (F): N 118.237 118.237 117.374 0.863 RESID 46 (F): CA 59.155 59.155 60.439 -1.284 RESID 46 (F): CB 39.311 39.311 38.543 0.768 RESID 46 (F): H 7.673 7.673 7.743 -0.070 RESID 47 (W): N 118.484 118.484 121.296 -2.812 RESID 47 (W): CA 58.837 58.837 62.041 -3.204 RESID 47 (W): CB 29.833 29.833 29.651 0.182 RESID 47 (W): H 7.614 7.614 8.320 -0.706 RESID 48 (N): N 114.629 114.629 116.074 -1.445 RESID 48 (N): CA 54.124 54.124 55.022 -0.898 RESID 48 (N): CB 38.887 38.887 38.670 0.217 RESID 48 (N): H 7.811 7.811 8.170 -0.359 RESID 49 (D): N 118.029 118.029 120.201 -2.172 RESID 49 (D): CA 54.310 54.310 54.814 -0.504 RESID 49 (D): CB 40.793 40.793 41.351 -0.558 RESID 49 (D): H 7.775 7.775 7.506 0.269 N HA C CA CB H RESID 3 (E): 1.349 ----- ----- 0.284 -1.443 -0.125 RESID 4 (A): 1.460 ----- ----- 0.222 0.802 -0.169 RESID 5 (H): -2.696 ----- ----- -2.288 -1.306 -0.093 RESID 6 (Q): 2.022 ----- ----- -0.228 0.101 0.214 RESID 7 (A): -0.556 ----- ----- 0.778 -1.750 -0.064 RESID 8 (V): -2.141 ----- ----- 0.523 -1.667 -0.282 RESID 9 (G): -2.019 ----- ----- -0.711 ----- -0.263 RESID 10 (F): 0.927 ----- ----- 1.020 -1.950 0.365 RESID 11 (R): 1.287 ----- ----- -1.803 1.347 -0.544 RESID 13 (S): -1.271 ----- ----- -0.034 -0.211 0.003 RESID 14 (L): 1.439 ----- ----- 0.699 -0.323 -0.044 RESID 15 (T): -1.049 ----- ----- 0.491 0.332 -0.443 RESID 16 (S): -1.482 ----- ----- 1.199 -0.194 0.423 RESID 17 (D): 1.323 ----- ----- 0.503 0.027 -0.196 RESID 18 (G): 1.112 ----- ----- 1.066 ----- -0.461 RESID 19 (A): -0.718 ----- ----- 0.150 -0.502 0.456 RESID 20 (E): -4.874 ----- ----- 0.664 -0.758 -0.114 RESID 21 (V): -6.617 ----- ----- 1.589 -1.609 -0.435 RESID 22 (E): -4.208 ----- ----- -1.994 -0.299 -0.711 RESID 23 (L): 1.244 ----- ----- -2.264 0.405 0.079 RESID 24 (S): -0.173 ----- ----- -0.952 2.499 -0.498 RESID 25 (A): -6.201 ----- ----- 0.194 -0.688 0.386 RESID 27 (V): 0.956 ----- ----- -0.123 0.249 -0.199 RESID 28 (L): 0.635 ----- ----- -0.227 0.319 0.387 RESID 29 (Q): -0.819 ----- ----- -0.083 -0.144 0.370 RESID 30 (E): -2.316 ----- ----- -0.306 -0.534 -0.393 RESID 31 (I): -0.478 ----- ----- 0.062 -0.377 -0.297 RESID 32 (Y): -0.214 ----- ----- -0.913 -0.209 -0.037 RESID 33 (L): -0.483 ----- ----- -0.321 -0.063 -0.183 RESID 34 (S): 0.117 ----- ----- -0.045 0.816 -0.557 RESID 35 (G): 0.397 ----- ----- 0.153 ----- 0.028 RESID 36 (L): -0.629 ----- ----- -0.207 0.314 0.740 RESID 37 (R): -0.429 ----- ----- -0.585 0.040 0.396 RESID 38 (S): -2.227 ----- ----- -1.495 0.679 0.343 RESID 39 (W): 0.071 ----- ----- 0.113 -0.711 -0.431 RESID 40 (K): 0.024 ----- ----- -0.611 -0.044 -0.064 RESID 41 (R): 0.463 ----- ----- -1.096 0.459 0.096 RESID 42 (H): -0.838 ----- ----- -1.879 0.578 0.118 RESID 43 (L): -0.112 ----- ----- 1.249 0.339 -0.761 RESID 44 (S): -1.652 ----- ----- -1.628 0.162 -0.086 RESID 45 (R): -0.067 ----- ----- -1.988 -0.477 -0.324 RESID 46 (F): 0.863 ----- ----- -1.284 0.768 -0.070 RESID 47 (W): -2.812 ----- ----- -3.204 0.182 -0.706 RESID 48 (N): -1.445 ----- ----- -0.898 0.217 -0.359 RESID 49 (D): -2.172 ----- ----- -0.504 -0.558 0.269 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 46 Average Difference: 0.739 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 46 Average Difference: 0.361 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 43 Average Difference: 0.127 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 46 Average Difference: 0.077 +/- 0.371 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 122.920 4.480 RESID 2 (A): CA 52.536 52.536 53.032 -0.496 RESID 2 (A): CB 19.031 19.031 19.055 -0.024 RESID 2 (A): H 8.593 8.593 8.182 0.411 RESID 3 (E): N 120.977 120.977 118.652 2.325 RESID 3 (E): CA 56.295 56.295 55.099 1.196 RESID 3 (E): CB 29.939 29.939 31.505 -1.565 RESID 3 (E): H 8.301 8.301 7.896 0.405 RESID 4 (A): N 125.568 125.568 128.166 -2.598 RESID 4 (A): CA 52.509 52.509 52.112 0.397 RESID 4 (A): CB 19.084 19.084 19.422 -0.338 RESID 4 (A): H 8.229 8.229 8.181 0.048 RESID 5 (H): N 117.815 117.815 119.197 -1.382 RESID 5 (H): CA 55.157 55.157 55.609 -0.452 RESID 5 (H): CB 28.827 28.827 31.221 -2.394 RESID 5 (H): H 8.363 8.363 8.317 0.046 RESID 6 (Q): N 121.556 121.556 123.002 -1.446 RESID 6 (Q): CA 55.739 55.739 55.580 0.160 RESID 6 (Q): CB 29.409 29.409 29.505 -0.096 RESID 6 (Q): H 8.289 8.289 8.693 -0.404 RESID 7 (A): N 126.411 126.411 127.401 -0.990 RESID 7 (A): CA 52.404 52.404 51.934 0.469 RESID 7 (A): CB 18.978 18.978 19.489 -0.511 RESID 7 (A): H 8.311 8.311 8.447 -0.136 RESID 8 (V): N 119.771 119.771 117.581 2.190 RESID 8 (V): CA 62.491 62.491 61.728 0.763 RESID 8 (V): CB 32.586 32.586 32.832 -0.246 RESID 8 (V): H 8.018 8.018 8.219 -0.201 RESID 9 (G): N 112.108 112.108 113.421 -1.313 RESID 9 (G): CA 45.044 45.044 45.171 -0.127 RESID 9 (G): H 8.243 8.243 8.088 0.155 RESID 10 (F): N 120.842 120.842 120.964 -0.122 RESID 10 (F): CA 57.725 57.725 57.157 0.568 RESID 10 (F): CB 39.628 39.628 39.549 0.079 RESID 10 (F): H 7.983 7.983 8.168 -0.185 RESID 11 (R): N 125.277 125.277 127.329 -2.052 RESID 11 (R): CA 53.410 53.410 54.559 -1.149 RESID 11 (R): CB 30.574 30.574 30.147 0.427 RESID 11 (R): H 8.016 8.016 7.986 0.030 RESID 13 (S): N 115.938 115.938 116.851 -0.913 RESID 13 (S): CA 58.043 58.043 58.000 0.043 RESID 13 (S): CB 63.774 63.774 63.711 0.063 RESID 13 (S): H 8.197 8.197 8.258 -0.061 RESID 14 (L): N 124.186 124.186 125.284 -1.098 RESID 14 (L): CA 55.422 55.422 54.831 0.591 RESID 14 (L): CB 42.329 42.329 42.644 -0.315 RESID 14 (L): H 8.256 8.256 8.390 -0.134 RESID 15 (T): N 112.858 112.858 114.409 -1.551 RESID 15 (T): CA 61.379 61.379 64.571 -3.192 RESID 15 (T): CB 69.810 69.810 68.960 0.850 RESID 15 (T): H 7.913 7.913 8.506 -0.593 RESID 16 (S): N 117.578 117.578 114.804 2.774 RESID 16 (S): CA 58.678 58.678 59.582 -0.904 RESID 16 (S): CB 63.668 63.668 62.894 0.774 RESID 16 (S): H 8.154 8.154 7.964 0.190 RESID 17 (D): N 122.030 122.030 122.047 -0.017 RESID 17 (D): CA 54.680 54.680 54.268 0.412 RESID 17 (D): CB 40.899 40.899 40.271 0.628 RESID 17 (D): H 8.263 8.263 7.368 0.895 RESID 18 (G): N 108.815 108.815 112.928 -4.113 RESID 18 (G): CA 45.758 45.758 45.414 0.344 RESID 18 (G): H 8.239 8.239 8.348 -0.109 RESID 19 (A): N 123.128 123.128 123.538 -0.410 RESID 19 (A): CA 53.164 53.164 53.329 -0.165 RESID 19 (A): CB 19.084 19.084 19.216 -0.132 RESID 19 (A): H 8.001 8.001 7.854 0.147 RESID 20 (E): N 117.663 117.663 118.007 -0.344 RESID 20 (E): CA 57.275 57.275 55.807 1.468 RESID 20 (E): CB 29.250 29.250 31.057 -1.807 RESID 20 (E): H 8.231 8.231 8.471 -0.240 RESID 21 (V): N 119.044 119.044 121.568 -2.524 RESID 21 (V): CA 62.755 62.755 61.465 1.290 RESID 21 (V): CB 32.268 32.268 33.887 -1.619 RESID 21 (V): H 7.767 7.767 8.313 -0.546 RESID 22 (E): N 121.765 121.765 125.577 -3.812 RESID 22 (E): CA 56.613 56.613 56.241 0.372 RESID 22 (E): CB 29.833 29.833 30.044 -0.211 RESID 22 (E): H 7.969 7.969 8.510 -0.541 RESID 23 (L): N 120.996 120.996 122.157 -1.161 RESID 23 (L): CA 54.310 54.310 54.897 -0.587 RESID 23 (L): CB 42.223 42.223 42.787 -0.564 RESID 23 (L): H 7.917 7.917 7.697 0.220 RESID 24 (S): N 114.702 114.702 115.034 -0.332 RESID 24 (S): CA 57.593 57.593 58.403 -0.810 RESID 24 (S): CB 64.515 64.515 62.321 2.194 RESID 24 (S): H 7.564 7.564 8.883 -1.319 RESID 25 (A): N 125.059 125.059 126.611 -1.552 RESID 25 (A): CA 55.898 55.898 56.045 -0.147 RESID 25 (A): CB 16.330 16.330 16.808 -0.478 RESID 25 (A): H 8.630 8.630 8.965 -0.335 RESID 27 (V): N 118.016 118.016 117.901 0.115 RESID 27 (V): CA 65.826 65.826 65.881 -0.055 RESID 27 (V): CB 31.686 31.686 31.504 0.182 RESID 27 (V): H 7.294 7.294 7.333 -0.039 RESID 28 (L): N 119.933 119.933 120.159 -0.226 RESID 28 (L): CA 57.990 57.990 58.299 -0.309 RESID 28 (L): CB 41.429 41.429 41.324 0.105 RESID 28 (L): H 7.939 7.939 8.406 -0.467 RESID 29 (Q): N 117.644 117.644 118.217 -0.573 RESID 29 (Q): CA 59.367 59.367 59.262 0.105 RESID 29 (Q): CB 28.297 28.297 28.516 -0.219 RESID 29 (Q): H 8.179 8.179 8.686 -0.507 RESID 30 (E): N 118.389 118.389 119.554 -1.165 RESID 30 (E): CA 59.128 59.128 59.061 0.067 RESID 30 (E): CB 29.038 29.038 29.376 -0.338 RESID 30 (E): H 7.752 7.752 7.767 -0.015 RESID 31 (I): N 120.796 120.796 117.626 3.170 RESID 31 (I): CA 65.509 65.509 65.093 0.416 RESID 31 (I): CB 37.775 37.775 37.447 0.328 RESID 31 (I): H 8.131 8.131 7.758 0.373 RESID 32 (Y): N 120.550 120.550 121.991 -1.441 RESID 32 (Y): CA 61.405 61.405 61.977 -0.572 RESID 32 (Y): CB 38.358 38.358 38.461 -0.103 RESID 32 (Y): H 8.214 8.214 7.920 0.294 RESID 33 (L): N 117.578 117.578 119.427 -1.849 RESID 33 (L): CA 57.513 57.513 57.420 0.092 RESID 33 (L): CB 41.657 41.657 41.514 0.143 RESID 33 (L): H 8.347 8.347 8.170 0.177 RESID 34 (S): N 114.635 114.635 114.324 0.311 RESID 34 (S): CA 61.405 61.405 62.059 -0.654 RESID 34 (S): CB 63.403 63.403 62.799 0.604 RESID 34 (S): H 7.986 7.986 8.248 -0.262 RESID 35 (G): N 110.749 110.749 109.856 0.893 RESID 35 (G): CA 46.897 46.897 46.684 0.213 RESID 35 (G): H 8.302 8.302 8.328 -0.026 RESID 36 (L): N 121.632 121.632 122.488 -0.856 RESID 36 (L): CA 57.619 57.619 56.871 0.748 RESID 36 (L): CB 41.799 41.799 41.349 0.451 RESID 36 (L): H 8.194 8.194 7.328 0.866 RESID 37 (R): N 118.274 118.274 118.683 -0.409 RESID 37 (R): CA 59.049 59.049 59.589 -0.540 RESID 37 (R): CB 30.044 30.044 30.058 -0.014 RESID 37 (R): H 7.934 7.934 7.484 0.450 RESID 38 (S): N 114.239 114.239 115.653 -1.414 RESID 38 (S): CA 60.531 60.531 61.725 -1.194 RESID 38 (S): CB 63.509 63.509 62.755 0.754 RESID 38 (S): H 7.913 7.913 7.726 0.187 RESID 39 (W): N 123.095 123.095 122.869 0.226 RESID 39 (W): CA 59.870 59.870 58.257 1.613 RESID 39 (W): CB 28.721 28.721 28.320 0.401 RESID 39 (W): H 8.108 8.108 8.785 -0.677 RESID 40 (K): N 119.629 119.629 119.908 -0.279 RESID 40 (K): CA 59.525 59.525 59.762 -0.237 RESID 40 (K): CB 32.109 32.109 32.145 -0.036 RESID 40 (K): H 7.938 7.938 7.923 0.015 RESID 41 (R): N 117.834 117.834 117.782 0.052 RESID 41 (R): CA 57.857 57.857 58.956 -1.099 RESID 41 (R): CB 30.203 30.203 29.917 0.286 RESID 41 (R): H 7.863 7.863 7.630 0.233 RESID 42 (H): N 115.774 115.774 116.110 -0.336 RESID 42 (H): CA 57.487 57.487 58.702 -1.215 RESID 42 (H): CB 30.786 30.786 30.316 0.470 RESID 42 (H): H 7.919 7.919 7.519 0.400 RESID 43 (L): N 120.243 120.243 120.673 -0.430 RESID 43 (L): CA 56.745 56.745 54.858 1.887 RESID 43 (L): CB 42.276 42.276 41.873 0.403 RESID 43 (L): H 8.162 8.162 8.723 -0.561 RESID 44 (S): N 114.616 114.616 116.436 -1.820 RESID 44 (S): CA 60.987 60.987 61.857 -0.870 RESID 44 (S): CB 62.768 62.768 62.542 0.226 RESID 44 (S): H 8.033 8.033 8.278 -0.245 RESID 45 (R): N 120.757 120.757 121.630 -0.873 RESID 45 (R): CA 57.513 57.513 58.924 -1.411 RESID 45 (R): CB 29.462 29.462 29.938 -0.476 RESID 45 (R): H 7.763 7.763 8.026 -0.263 RESID 46 (F): N 118.237 118.237 116.816 1.421 RESID 46 (F): CA 59.155 59.155 60.587 -1.432 RESID 46 (F): CB 39.311 39.311 38.631 0.680 RESID 46 (F): H 7.673 7.673 7.918 -0.245 RESID 47 (W): N 118.484 118.484 121.136 -2.652 RESID 47 (W): CA 58.837 58.837 61.690 -2.853 RESID 47 (W): CB 29.833 29.833 29.606 0.227 RESID 47 (W): H 7.614 7.614 8.723 -1.109 RESID 48 (N): N 114.629 114.629 115.745 -1.116 RESID 48 (N): CA 54.124 54.124 55.203 -1.079 RESID 48 (N): CB 38.887 38.887 38.676 0.211 RESID 48 (N): H 7.811 7.811 8.278 -0.467 RESID 49 (D): N 118.029 118.029 119.659 -1.630 RESID 49 (D): CA 54.310 54.310 52.965 1.345 RESID 49 (D): CB 40.793 40.793 40.929 -0.136 RESID 49 (D): H 7.775 7.775 7.479 0.296 N HA C CA CB H RESID 3 (E): 2.325 ----- ----- 1.196 -1.565 0.405 RESID 4 (A): -2.598 ----- ----- 0.397 -0.338 0.048 RESID 5 (H): -1.382 ----- ----- -0.452 -2.394 0.046 RESID 6 (Q): -1.446 ----- ----- 0.160 -0.096 -0.404 RESID 7 (A): -0.990 ----- ----- 0.469 -0.511 -0.136 RESID 8 (V): 2.190 ----- ----- 0.763 -0.246 -0.201 RESID 9 (G): -1.313 ----- ----- -0.127 ----- 0.155 RESID 10 (F): -0.122 ----- ----- 0.568 0.079 -0.185 RESID 11 (R): -2.052 ----- ----- -1.149 0.427 0.030 RESID 13 (S): -0.913 ----- ----- 0.043 0.063 -0.061 RESID 14 (L): -1.098 ----- ----- 0.591 -0.315 -0.134 RESID 15 (T): -1.551 ----- ----- -3.192 0.850 -0.593 RESID 16 (S): 2.774 ----- ----- -0.904 0.774 0.190 RESID 17 (D): -0.017 ----- ----- 0.412 0.628 0.895 RESID 18 (G): -4.113 ----- ----- 0.344 ----- -0.109 RESID 19 (A): -0.410 ----- ----- -0.165 -0.132 0.147 RESID 20 (E): -0.344 ----- ----- 1.468 -1.807 -0.240 RESID 21 (V): -2.524 ----- ----- 1.290 -1.619 -0.546 RESID 22 (E): -3.812 ----- ----- 0.372 -0.211 -0.541 RESID 23 (L): -1.161 ----- ----- -0.587 -0.564 0.220 RESID 24 (S): -0.332 ----- ----- -0.810 2.194 -1.319 RESID 25 (A): -1.552 ----- ----- -0.147 -0.478 -0.335 RESID 27 (V): 0.115 ----- ----- -0.055 0.182 -0.039 RESID 28 (L): -0.226 ----- ----- -0.309 0.105 -0.467 RESID 29 (Q): -0.573 ----- ----- 0.105 -0.219 -0.507 RESID 30 (E): -1.165 ----- ----- 0.067 -0.338 -0.015 RESID 31 (I): 3.170 ----- ----- 0.416 0.328 0.373 RESID 32 (Y): -1.441 ----- ----- -0.572 -0.103 0.294 RESID 33 (L): -1.849 ----- ----- 0.092 0.143 0.177 RESID 34 (S): 0.311 ----- ----- -0.654 0.604 -0.262 RESID 35 (G): 0.893 ----- ----- 0.213 ----- -0.026 RESID 36 (L): -0.856 ----- ----- 0.748 0.451 0.866 RESID 37 (R): -0.409 ----- ----- -0.540 -0.014 0.450 RESID 38 (S): -1.414 ----- ----- -1.194 0.754 0.187 RESID 39 (W): 0.226 ----- ----- 1.613 0.401 -0.677 RESID 40 (K): -0.279 ----- ----- -0.237 -0.036 0.015 RESID 41 (R): 0.052 ----- ----- -1.099 0.286 0.233 RESID 42 (H): -0.336 ----- ----- -1.215 0.470 0.400 RESID 43 (L): -0.430 ----- ----- 1.887 0.403 -0.561 RESID 44 (S): -1.820 ----- ----- -0.870 0.226 -0.245 RESID 45 (R): -0.873 ----- ----- -1.411 -0.476 -0.263 RESID 46 (F): 1.421 ----- ----- -1.432 0.680 -0.245 RESID 47 (W): -2.652 ----- ----- -2.853 0.227 -1.109 RESID 48 (N): -1.116 ----- ----- -1.079 0.211 -0.467 RESID 49 (D): -1.630 ----- ----- 1.345 -0.136 0.296 DATA CS_STAT_INFO N RMS: 1.748 ppm Count: 46 Average Difference: 0.584 +/- 1.666 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 46 Average Difference: 0.152 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 43 Average Difference: 0.026 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 46 Average Difference: 0.084 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 126.405 0.995 RESID 2 (A): CA 52.536 52.536 52.334 0.202 RESID 2 (A): CB 19.031 19.031 19.625 -0.594 RESID 2 (A): H 8.593 8.593 8.350 0.243 RESID 3 (E): N 120.977 120.977 121.426 -0.449 RESID 3 (E): CA 56.295 56.295 55.816 0.479 RESID 3 (E): CB 29.939 29.939 30.773 -0.834 RESID 3 (E): H 8.301 8.301 8.611 -0.310 RESID 4 (A): N 125.568 125.568 128.123 -2.555 RESID 4 (A): CA 52.509 52.509 53.735 -1.226 RESID 4 (A): CB 19.084 19.084 19.120 -0.036 RESID 4 (A): H 8.229 8.229 8.692 -0.463 RESID 5 (H): N 117.815 117.815 117.390 0.425 RESID 5 (H): CA 55.157 55.157 55.435 -0.278 RESID 5 (H): CB 28.827 28.827 30.504 -1.677 RESID 5 (H): H 8.363 8.363 8.130 0.233 RESID 6 (Q): N 121.556 121.556 123.684 -2.128 RESID 6 (Q): CA 55.739 55.739 54.825 0.914 RESID 6 (Q): CB 29.409 29.409 30.860 -1.451 RESID 6 (Q): H 8.289 8.289 8.601 -0.312 RESID 7 (A): N 126.411 126.411 127.535 -1.124 RESID 7 (A): CA 52.404 52.404 51.737 0.666 RESID 7 (A): CB 18.978 18.978 19.722 -0.744 RESID 7 (A): H 8.311 8.311 8.392 -0.081 RESID 8 (V): N 119.771 119.771 118.875 0.896 RESID 8 (V): CA 62.491 62.491 63.945 -1.454 RESID 8 (V): CB 32.586 32.586 31.574 1.012 RESID 8 (V): H 8.018 8.018 7.856 0.162 RESID 9 (G): N 112.108 112.108 106.327 5.781 RESID 9 (G): CA 45.044 45.044 46.566 -1.522 RESID 9 (G): H 8.243 8.243 8.183 0.060 RESID 10 (F): N 120.842 120.842 116.011 4.831 RESID 10 (F): CA 57.725 57.725 59.241 -1.516 RESID 10 (F): CB 39.628 39.628 37.815 1.813 RESID 10 (F): H 7.983 7.983 7.364 0.619 RESID 11 (R): N 125.277 125.277 118.385 6.892 RESID 11 (R): CA 53.410 53.410 54.354 -0.944 RESID 11 (R): CB 30.574 30.574 30.658 -0.084 RESID 11 (R): H 8.016 8.016 7.735 0.281 RESID 13 (S): N 115.938 115.938 114.937 1.001 RESID 13 (S): CA 58.043 58.043 58.702 -0.659 RESID 13 (S): CB 63.774 63.774 63.490 0.284 RESID 13 (S): H 8.197 8.197 8.311 -0.114 RESID 14 (L): N 124.186 124.186 123.270 0.916 RESID 14 (L): CA 55.422 55.422 54.653 0.769 RESID 14 (L): CB 42.329 42.329 42.734 -0.405 RESID 14 (L): H 8.256 8.256 7.601 0.655 RESID 15 (T): N 112.858 112.858 114.223 -1.365 RESID 15 (T): CA 61.379 61.379 60.014 1.365 RESID 15 (T): CB 69.810 69.810 71.525 -1.714 RESID 15 (T): H 7.913 7.913 8.030 -0.117 RESID 16 (S): N 117.578 117.578 115.443 2.135 RESID 16 (S): CA 58.678 58.678 60.128 -1.450 RESID 16 (S): CB 63.668 63.668 63.078 0.590 RESID 16 (S): H 8.154 8.154 8.627 -0.473 RESID 17 (D): N 122.030 122.030 119.699 2.331 RESID 17 (D): CA 54.680 54.680 54.983 -0.303 RESID 17 (D): CB 40.899 40.899 40.952 -0.053 RESID 17 (D): H 8.263 8.263 7.940 0.323 RESID 18 (G): N 108.815 108.815 110.219 -1.404 RESID 18 (G): CA 45.758 45.758 45.830 -0.072 RESID 18 (G): H 8.239 8.239 8.492 -0.253 RESID 19 (A): N 123.128 123.128 122.000 1.128 RESID 19 (A): CA 53.164 53.164 54.070 -0.906 RESID 19 (A): CB 19.084 19.084 18.578 0.506 RESID 19 (A): H 8.001 8.001 7.525 0.476 RESID 20 (E): N 117.663 117.663 116.877 0.786 RESID 20 (E): CA 57.275 57.275 57.682 -0.407 RESID 20 (E): CB 29.250 29.250 29.935 -0.685 RESID 20 (E): H 8.231 8.231 8.621 -0.390 RESID 21 (V): N 119.044 119.044 113.254 5.790 RESID 21 (V): CA 62.755 62.755 59.974 2.781 RESID 21 (V): CB 32.268 32.268 34.203 -1.935 RESID 21 (V): H 7.767 7.767 7.447 0.320 RESID 22 (E): N 121.765 121.765 123.107 -1.342 RESID 22 (E): CA 56.613 56.613 58.350 -1.737 RESID 22 (E): CB 29.833 29.833 29.721 0.112 RESID 22 (E): H 7.969 7.969 8.721 -0.752 RESID 23 (L): N 120.996 120.996 118.473 2.523 RESID 23 (L): CA 54.310 54.310 55.278 -0.968 RESID 23 (L): CB 42.223 42.223 42.936 -0.713 RESID 23 (L): H 7.917 7.917 7.605 0.312 RESID 24 (S): N 114.702 114.702 108.964 5.738 RESID 24 (S): CA 57.593 57.593 58.043 -0.450 RESID 24 (S): CB 64.515 64.515 63.052 1.463 RESID 24 (S): H 7.564 7.564 7.946 -0.382 RESID 25 (A): N 125.059 125.059 126.086 -1.027 RESID 25 (A): CA 55.898 55.898 55.945 -0.047 RESID 25 (A): CB 16.330 16.330 16.631 -0.301 RESID 25 (A): H 8.630 8.630 8.614 0.016 RESID 27 (V): N 118.016 118.016 117.539 0.477 RESID 27 (V): CA 65.826 65.826 66.237 -0.411 RESID 27 (V): CB 31.686 31.686 31.751 -0.065 RESID 27 (V): H 7.294 7.294 7.278 0.016 RESID 28 (L): N 119.933 119.933 120.138 -0.205 RESID 28 (L): CA 57.990 57.990 58.240 -0.250 RESID 28 (L): CB 41.429 41.429 41.383 0.046 RESID 28 (L): H 7.939 7.939 8.456 -0.517 RESID 29 (Q): N 117.644 117.644 119.353 -1.709 RESID 29 (Q): CA 59.367 59.367 59.575 -0.208 RESID 29 (Q): CB 28.297 28.297 28.570 -0.273 RESID 29 (Q): H 8.179 8.179 8.815 -0.636 RESID 30 (E): N 118.389 118.389 120.283 -1.894 RESID 30 (E): CA 59.128 59.128 59.354 -0.226 RESID 30 (E): CB 29.038 29.038 29.585 -0.547 RESID 30 (E): H 7.752 7.752 7.813 -0.061 RESID 31 (I): N 120.796 120.796 120.810 -0.014 RESID 31 (I): CA 65.509 65.509 65.388 0.121 RESID 31 (I): CB 37.775 37.775 37.901 -0.126 RESID 31 (I): H 8.131 8.131 8.216 -0.085 RESID 32 (Y): N 120.550 120.550 120.982 -0.432 RESID 32 (Y): CA 61.405 61.405 62.114 -0.709 RESID 32 (Y): CB 38.358 38.358 38.481 -0.123 RESID 32 (Y): H 8.214 8.214 8.339 -0.125 RESID 33 (L): N 117.578 117.578 119.287 -1.709 RESID 33 (L): CA 57.513 57.513 57.419 0.094 RESID 33 (L): CB 41.657 41.657 41.507 0.151 RESID 33 (L): H 8.347 8.347 8.365 -0.018 RESID 34 (S): N 114.635 114.635 114.268 0.367 RESID 34 (S): CA 61.405 61.405 62.077 -0.672 RESID 34 (S): CB 63.403 63.403 62.818 0.585 RESID 34 (S): H 7.986 7.986 8.421 -0.435 RESID 35 (G): N 110.749 110.749 109.168 1.581 RESID 35 (G): CA 46.897 46.897 46.521 0.376 RESID 35 (G): H 8.302 8.302 8.208 0.094 RESID 36 (L): N 121.632 121.632 122.369 -0.737 RESID 36 (L): CA 57.619 57.619 56.816 0.803 RESID 36 (L): CB 41.799 41.799 41.316 0.483 RESID 36 (L): H 8.194 8.194 7.300 0.894 RESID 37 (R): N 118.274 118.274 118.553 -0.279 RESID 37 (R): CA 59.049 59.049 59.584 -0.535 RESID 37 (R): CB 30.044 30.044 30.113 -0.070 RESID 37 (R): H 7.934 7.934 7.556 0.378 RESID 38 (S): N 114.239 114.239 115.129 -0.890 RESID 38 (S): CA 60.531 60.531 61.259 -0.728 RESID 38 (S): CB 63.509 63.509 62.719 0.790 RESID 38 (S): H 7.913 7.913 7.731 0.182 RESID 39 (W): N 123.095 123.095 123.749 -0.654 RESID 39 (W): CA 59.870 59.870 58.269 1.601 RESID 39 (W): CB 28.721 28.721 28.000 0.722 RESID 39 (W): H 8.108 8.108 8.490 -0.382 RESID 40 (K): N 119.629 119.629 119.022 0.607 RESID 40 (K): CA 59.525 59.525 59.761 -0.236 RESID 40 (K): CB 32.109 32.109 31.915 0.194 RESID 40 (K): H 7.938 7.938 7.858 0.080 RESID 41 (R): N 117.834 117.834 118.296 -0.462 RESID 41 (R): CA 57.857 57.857 59.221 -1.364 RESID 41 (R): CB 30.203 30.203 30.124 0.079 RESID 41 (R): H 7.863 7.863 7.769 0.094 RESID 42 (H): N 115.774 115.774 118.135 -2.361 RESID 42 (H): CA 57.487 57.487 59.992 -2.505 RESID 42 (H): CB 30.786 30.786 29.799 0.987 RESID 42 (H): H 7.919 7.919 7.647 0.272 RESID 43 (L): N 120.243 120.243 119.139 1.104 RESID 43 (L): CA 56.745 56.745 56.001 0.744 RESID 43 (L): CB 42.276 42.276 41.041 1.235 RESID 43 (L): H 8.162 8.162 8.937 -0.775 RESID 44 (S): N 114.616 114.616 116.960 -2.344 RESID 44 (S): CA 60.987 60.987 62.351 -1.364 RESID 44 (S): CB 62.768 62.768 62.290 0.478 RESID 44 (S): H 8.033 8.033 8.350 -0.317 RESID 45 (R): N 120.757 120.757 121.335 -0.578 RESID 45 (R): CA 57.513 57.513 59.042 -1.529 RESID 45 (R): CB 29.462 29.462 29.846 -0.384 RESID 45 (R): H 7.763 7.763 7.918 -0.155 RESID 46 (F): N 118.237 118.237 118.249 -0.012 RESID 46 (F): CA 59.155 59.155 61.266 -2.111 RESID 46 (F): CB 39.311 39.311 38.757 0.554 RESID 46 (F): H 7.673 7.673 8.012 -0.339 RESID 47 (W): N 118.484 118.484 122.162 -3.678 RESID 47 (W): CA 58.837 58.837 59.916 -1.079 RESID 47 (W): CB 29.833 29.833 29.804 0.029 RESID 47 (W): H 7.614 7.614 9.050 -1.436 RESID 48 (N): N 114.629 114.629 118.401 -3.772 RESID 48 (N): CA 54.124 54.124 55.614 -1.490 RESID 48 (N): CB 38.887 38.887 38.160 0.727 RESID 48 (N): H 7.811 7.811 8.250 -0.439 RESID 49 (D): N 118.029 118.029 119.192 -1.163 RESID 49 (D): CA 54.310 54.310 55.841 -1.531 RESID 49 (D): CB 40.793 40.793 41.427 -0.634 RESID 49 (D): H 7.775 7.775 7.623 0.152 N HA C CA CB H RESID 3 (E): -0.449 ----- ----- 0.479 -0.834 -0.310 RESID 4 (A): -2.555 ----- ----- -1.226 -0.036 -0.463 RESID 5 (H): 0.425 ----- ----- -0.278 -1.677 0.233 RESID 6 (Q): -2.128 ----- ----- 0.914 -1.451 -0.312 RESID 7 (A): -1.124 ----- ----- 0.666 -0.744 -0.081 RESID 8 (V): 0.896 ----- ----- -1.454 1.012 0.162 RESID 9 (G): 5.781 ----- ----- -1.522 ----- 0.060 RESID 10 (F): 4.831 ----- ----- -1.516 1.813 0.619 RESID 11 (R): 6.892 ----- ----- -0.944 -0.084 0.281 RESID 13 (S): 1.001 ----- ----- -0.659 0.284 -0.114 RESID 14 (L): 0.916 ----- ----- 0.769 -0.405 0.655 RESID 15 (T): -1.365 ----- ----- 1.365 -1.714 -0.117 RESID 16 (S): 2.135 ----- ----- -1.450 0.590 -0.473 RESID 17 (D): 2.331 ----- ----- -0.303 -0.053 0.323 RESID 18 (G): -1.404 ----- ----- -0.072 ----- -0.253 RESID 19 (A): 1.128 ----- ----- -0.906 0.506 0.476 RESID 20 (E): 0.786 ----- ----- -0.407 -0.685 -0.390 RESID 21 (V): 5.790 ----- ----- 2.781 -1.935 0.320 RESID 22 (E): -1.342 ----- ----- -1.737 0.112 -0.752 RESID 23 (L): 2.523 ----- ----- -0.968 -0.713 0.312 RESID 24 (S): 5.738 ----- ----- -0.450 1.463 -0.382 RESID 25 (A): -1.027 ----- ----- -0.047 -0.301 0.016 RESID 27 (V): 0.477 ----- ----- -0.411 -0.065 0.016 RESID 28 (L): -0.205 ----- ----- -0.250 0.046 -0.517 RESID 29 (Q): -1.709 ----- ----- -0.208 -0.273 -0.636 RESID 30 (E): -1.894 ----- ----- -0.226 -0.547 -0.061 RESID 31 (I): -0.014 ----- ----- 0.121 -0.126 -0.085 RESID 32 (Y): -0.432 ----- ----- -0.709 -0.123 -0.125 RESID 33 (L): -1.709 ----- ----- 0.094 0.151 -0.018 RESID 34 (S): 0.367 ----- ----- -0.672 0.585 -0.435 RESID 35 (G): 1.581 ----- ----- 0.376 ----- 0.094 RESID 36 (L): -0.737 ----- ----- 0.803 0.483 0.894 RESID 37 (R): -0.279 ----- ----- -0.535 -0.070 0.378 RESID 38 (S): -0.890 ----- ----- -0.728 0.790 0.182 RESID 39 (W): -0.654 ----- ----- 1.601 0.722 -0.382 RESID 40 (K): 0.607 ----- ----- -0.236 0.194 0.080 RESID 41 (R): -0.462 ----- ----- -1.364 0.079 0.094 RESID 42 (H): -2.361 ----- ----- -2.505 0.987 0.272 RESID 43 (L): 1.104 ----- ----- 0.744 1.235 -0.775 RESID 44 (S): -2.344 ----- ----- -1.364 0.478 -0.317 RESID 45 (R): -0.578 ----- ----- -1.529 -0.384 -0.155 RESID 46 (F): -0.012 ----- ----- -2.111 0.554 -0.339 RESID 47 (W): -3.678 ----- ----- -1.079 0.029 -1.436 RESID 48 (N): -3.772 ----- ----- -1.490 0.727 -0.439 RESID 49 (D): -1.163 ----- ----- -1.531 -0.634 0.152 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 46 Average Difference: -0.261 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 46 Average Difference: 0.434 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 43 Average Difference: 0.014 +/- 0.815 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 46 Average Difference: 0.076 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.828 2.572 RESID 2 (A): CA 52.536 52.536 51.890 0.646 RESID 2 (A): CB 19.031 19.031 19.676 -0.645 RESID 2 (A): H 8.593 8.593 8.389 0.204 RESID 3 (E): N 120.977 120.977 120.010 0.967 RESID 3 (E): CA 56.295 56.295 58.228 -1.933 RESID 3 (E): CB 29.939 29.939 29.916 0.023 RESID 3 (E): H 8.301 8.301 8.987 -0.686 RESID 4 (A): N 125.568 125.568 118.428 7.140 RESID 4 (A): CA 52.509 52.509 51.957 0.552 RESID 4 (A): CB 19.084 19.084 18.486 0.598 RESID 4 (A): H 8.229 8.229 7.885 0.344 RESID 5 (H): N 117.815 117.815 118.241 -0.426 RESID 5 (H): CA 55.157 55.157 57.607 -2.450 RESID 5 (H): CB 28.827 28.827 29.763 -0.936 RESID 5 (H): H 8.363 8.363 8.183 0.180 RESID 6 (Q): N 121.556 121.556 118.890 2.666 RESID 6 (Q): CA 55.739 55.739 55.514 0.225 RESID 6 (Q): CB 29.409 29.409 28.372 1.036 RESID 6 (Q): H 8.289 8.289 8.194 0.095 RESID 7 (A): N 126.411 126.411 128.242 -1.831 RESID 7 (A): CA 52.404 52.404 52.384 0.020 RESID 7 (A): CB 18.978 18.978 19.652 -0.674 RESID 7 (A): H 8.311 8.311 8.464 -0.153 RESID 8 (V): N 119.771 119.771 117.908 1.863 RESID 8 (V): CA 62.491 62.491 60.976 1.515 RESID 8 (V): CB 32.586 32.586 33.937 -1.351 RESID 8 (V): H 8.018 8.018 8.207 -0.189 RESID 9 (G): N 112.108 112.108 109.214 2.894 RESID 9 (G): CA 45.044 45.044 44.844 0.200 RESID 9 (G): H 8.243 8.243 8.064 0.179 RESID 10 (F): N 120.842 120.842 119.620 1.222 RESID 10 (F): CA 57.725 57.725 57.723 0.002 RESID 10 (F): CB 39.628 39.628 39.817 -0.189 RESID 10 (F): H 7.983 7.983 8.153 -0.170 RESID 11 (R): N 125.277 125.277 120.443 4.834 RESID 11 (R): CA 53.410 53.410 55.988 -2.578 RESID 11 (R): CB 30.574 30.574 28.716 1.858 RESID 11 (R): H 8.016 8.016 8.805 -0.789 RESID 13 (S): N 115.938 115.938 112.243 3.695 RESID 13 (S): CA 58.043 58.043 60.645 -2.602 RESID 13 (S): CB 63.774 63.774 62.848 0.926 RESID 13 (S): H 8.197 8.197 8.173 0.024 RESID 14 (L): N 124.186 124.186 121.821 2.365 RESID 14 (L): CA 55.422 55.422 56.846 -1.424 RESID 14 (L): CB 42.329 42.329 42.884 -0.555 RESID 14 (L): H 8.256 8.256 7.423 0.833 RESID 15 (T): N 112.858 112.858 114.917 -2.059 RESID 15 (T): CA 61.379 61.379 61.419 -0.040 RESID 15 (T): CB 69.810 69.810 70.552 -0.742 RESID 15 (T): H 7.913 7.913 7.622 0.291 RESID 16 (S): N 117.578 117.578 121.347 -3.769 RESID 16 (S): CA 58.678 58.678 58.059 0.619 RESID 16 (S): CB 63.668 63.668 64.127 -0.459 RESID 16 (S): H 8.154 8.154 8.569 -0.415 RESID 17 (D): N 122.030 122.030 122.526 -0.496 RESID 17 (D): CA 54.680 54.680 55.302 -0.622 RESID 17 (D): CB 40.899 40.899 40.831 0.067 RESID 17 (D): H 8.263 8.263 8.693 -0.430 RESID 18 (G): N 108.815 108.815 107.889 0.926 RESID 18 (G): CA 45.758 45.758 45.072 0.687 RESID 18 (G): H 8.239 8.239 7.938 0.301 RESID 19 (A): N 123.128 123.128 122.959 0.169 RESID 19 (A): CA 53.164 53.164 52.687 0.478 RESID 19 (A): CB 19.084 19.084 19.154 -0.070 RESID 19 (A): H 8.001 8.001 7.834 0.167 RESID 20 (E): N 117.663 117.663 117.731 -0.068 RESID 20 (E): CA 57.275 57.275 56.437 0.838 RESID 20 (E): CB 29.250 29.250 29.336 -0.086 RESID 20 (E): H 8.231 8.231 8.309 -0.078 RESID 21 (V): N 119.044 119.044 124.259 -5.215 RESID 21 (V): CA 62.755 62.755 64.756 -2.001 RESID 21 (V): CB 32.268 32.268 31.735 0.533 RESID 21 (V): H 7.767 7.767 8.256 -0.489 RESID 22 (E): N 121.765 121.765 119.458 2.307 RESID 22 (E): CA 56.613 56.613 56.788 -0.174 RESID 22 (E): CB 29.833 29.833 29.729 0.104 RESID 22 (E): H 7.969 7.969 8.123 -0.154 RESID 23 (L): N 120.996 120.996 120.134 0.862 RESID 23 (L): CA 54.310 54.310 54.970 -0.660 RESID 23 (L): CB 42.223 42.223 41.300 0.923 RESID 23 (L): H 7.917 7.917 7.820 0.097 RESID 24 (S): N 114.702 114.702 118.485 -3.783 RESID 24 (S): CA 57.593 57.593 58.684 -1.091 RESID 24 (S): CB 64.515 64.515 64.239 0.276 RESID 24 (S): H 7.564 7.564 8.030 -0.466 RESID 25 (A): N 125.059 125.059 130.516 -5.457 RESID 25 (A): CA 55.898 55.898 55.144 0.754 RESID 25 (A): CB 16.330 16.330 17.117 -0.787 RESID 25 (A): H 8.630 8.630 8.897 -0.267 RESID 27 (V): N 118.016 118.016 117.200 0.816 RESID 27 (V): CA 65.826 65.826 66.740 -0.914 RESID 27 (V): CB 31.686 31.686 31.389 0.297 RESID 27 (V): H 7.294 7.294 7.488 -0.194 RESID 28 (L): N 119.933 119.933 119.671 0.262 RESID 28 (L): CA 57.990 57.990 57.989 0.001 RESID 28 (L): CB 41.429 41.429 41.446 -0.017 RESID 28 (L): H 7.939 7.939 7.572 0.367 RESID 29 (Q): N 117.644 117.644 118.314 -0.670 RESID 29 (Q): CA 59.367 59.367 59.260 0.107 RESID 29 (Q): CB 28.297 28.297 28.473 -0.176 RESID 29 (Q): H 8.179 8.179 7.722 0.457 RESID 30 (E): N 118.389 118.389 120.883 -2.494 RESID 30 (E): CA 59.128 59.128 58.970 0.158 RESID 30 (E): CB 29.038 29.038 29.222 -0.184 RESID 30 (E): H 7.752 7.752 8.182 -0.430 RESID 31 (I): N 120.796 120.796 120.841 -0.045 RESID 31 (I): CA 65.509 65.509 65.492 0.017 RESID 31 (I): CB 37.775 37.775 37.926 -0.151 RESID 31 (I): H 8.131 8.131 8.092 0.039 RESID 32 (Y): N 120.550 120.550 120.985 -0.435 RESID 32 (Y): CA 61.405 61.405 62.194 -0.789 RESID 32 (Y): CB 38.358 38.358 38.544 -0.186 RESID 32 (Y): H 8.214 8.214 8.261 -0.047 RESID 33 (L): N 117.578 117.578 119.385 -1.807 RESID 33 (L): CA 57.513 57.513 57.540 -0.027 RESID 33 (L): CB 41.657 41.657 41.735 -0.078 RESID 33 (L): H 8.347 8.347 8.348 -0.001 RESID 34 (S): N 114.635 114.635 115.466 -0.831 RESID 34 (S): CA 61.405 61.405 62.264 -0.859 RESID 34 (S): CB 63.403 63.403 62.969 0.434 RESID 34 (S): H 7.986 7.986 8.450 -0.464 RESID 35 (G): N 110.749 110.749 109.929 0.820 RESID 35 (G): CA 46.897 46.897 46.884 0.013 RESID 35 (G): H 8.302 8.302 8.350 -0.048 RESID 36 (L): N 121.632 121.632 122.675 -1.043 RESID 36 (L): CA 57.619 57.619 57.330 0.289 RESID 36 (L): CB 41.799 41.799 41.645 0.154 RESID 36 (L): H 8.194 8.194 7.789 0.405 RESID 37 (R): N 118.274 118.274 118.000 0.274 RESID 37 (R): CA 59.049 59.049 59.593 -0.544 RESID 37 (R): CB 30.044 30.044 29.872 0.172 RESID 37 (R): H 7.934 7.934 7.687 0.247 RESID 38 (S): N 114.239 114.239 114.779 -0.540 RESID 38 (S): CA 60.531 60.531 61.052 -0.521 RESID 38 (S): CB 63.509 63.509 63.323 0.186 RESID 38 (S): H 7.913 7.913 7.718 0.195 RESID 39 (W): N 123.095 123.095 124.689 -1.594 RESID 39 (W): CA 59.870 59.870 60.167 -0.298 RESID 39 (W): CB 28.721 28.721 29.548 -0.827 RESID 39 (W): H 8.108 8.108 8.724 -0.616 RESID 40 (K): N 119.629 119.629 118.472 1.157 RESID 40 (K): CA 59.525 59.525 59.076 0.449 RESID 40 (K): CB 32.109 32.109 32.095 0.014 RESID 40 (K): H 7.938 7.938 7.908 0.030 RESID 41 (R): N 117.834 117.834 119.498 -1.664 RESID 41 (R): CA 57.857 57.857 59.267 -1.410 RESID 41 (R): CB 30.203 30.203 29.701 0.502 RESID 41 (R): H 7.863 7.863 7.473 0.390 RESID 42 (H): N 115.774 115.774 115.582 0.192 RESID 42 (H): CA 57.487 57.487 58.385 -0.898 RESID 42 (H): CB 30.786 30.786 29.114 1.671 RESID 42 (H): H 7.919 7.919 7.422 0.497 RESID 43 (L): N 120.243 120.243 118.346 1.897 RESID 43 (L): CA 56.745 56.745 54.964 1.781 RESID 43 (L): CB 42.276 42.276 41.574 0.702 RESID 43 (L): H 8.162 8.162 7.313 0.849 RESID 44 (S): N 114.616 114.616 116.101 -1.485 RESID 44 (S): CA 60.987 60.987 62.271 -1.284 RESID 44 (S): CB 62.768 62.768 62.918 -0.150 RESID 44 (S): H 8.033 8.033 8.280 -0.247 RESID 45 (R): N 120.757 120.757 120.465 0.292 RESID 45 (R): CA 57.513 57.513 59.063 -1.550 RESID 45 (R): CB 29.462 29.462 29.856 -0.394 RESID 45 (R): H 7.763 7.763 8.182 -0.419 RESID 46 (F): N 118.237 118.237 116.899 1.338 RESID 46 (F): CA 59.155 59.155 60.666 -1.511 RESID 46 (F): CB 39.311 39.311 38.690 0.621 RESID 46 (F): H 7.673 7.673 7.942 -0.269 RESID 47 (W): N 118.484 118.484 122.028 -3.544 RESID 47 (W): CA 58.837 58.837 60.577 -1.740 RESID 47 (W): CB 29.833 29.833 29.502 0.331 RESID 47 (W): H 7.614 7.614 8.864 -1.250 RESID 48 (N): N 114.629 114.629 116.187 -1.558 RESID 48 (N): CA 54.124 54.124 55.149 -1.025 RESID 48 (N): CB 38.887 38.887 38.590 0.297 RESID 48 (N): H 7.811 7.811 8.278 -0.467 RESID 49 (D): N 118.029 118.029 119.520 -1.491 RESID 49 (D): CA 54.310 54.310 53.304 1.006 RESID 49 (D): CB 40.793 40.793 40.632 0.161 RESID 49 (D): H 7.775 7.775 7.400 0.375 N HA C CA CB H RESID 3 (E): 0.967 ----- ----- -1.933 0.023 -0.686 RESID 4 (A): 7.140 ----- ----- 0.552 0.598 0.344 RESID 5 (H): -0.426 ----- ----- -2.450 -0.936 0.180 RESID 6 (Q): 2.666 ----- ----- 0.225 1.036 0.095 RESID 7 (A): -1.831 ----- ----- 0.020 -0.674 -0.153 RESID 8 (V): 1.863 ----- ----- 1.515 -1.351 -0.189 RESID 9 (G): 2.894 ----- ----- 0.200 ----- 0.179 RESID 10 (F): 1.222 ----- ----- 0.002 -0.189 -0.170 RESID 11 (R): 4.834 ----- ----- -2.578 1.858 -0.789 RESID 13 (S): 3.695 ----- ----- -2.602 0.926 0.024 RESID 14 (L): 2.365 ----- ----- -1.424 -0.555 0.833 RESID 15 (T): -2.059 ----- ----- -0.040 -0.742 0.291 RESID 16 (S): -3.769 ----- ----- 0.619 -0.459 -0.415 RESID 17 (D): -0.496 ----- ----- -0.622 0.067 -0.430 RESID 18 (G): 0.926 ----- ----- 0.687 ----- 0.301 RESID 19 (A): 0.169 ----- ----- 0.478 -0.070 0.167 RESID 20 (E): -0.068 ----- ----- 0.838 -0.086 -0.078 RESID 21 (V): -5.215 ----- ----- -2.001 0.533 -0.489 RESID 22 (E): 2.307 ----- ----- -0.174 0.104 -0.154 RESID 23 (L): 0.862 ----- ----- -0.660 0.923 0.097 RESID 24 (S): -3.783 ----- ----- -1.091 0.276 -0.466 RESID 25 (A): -5.457 ----- ----- 0.754 -0.787 -0.267 RESID 27 (V): 0.816 ----- ----- -0.914 0.297 -0.194 RESID 28 (L): 0.262 ----- ----- 0.001 -0.017 0.367 RESID 29 (Q): -0.670 ----- ----- 0.107 -0.176 0.457 RESID 30 (E): -2.494 ----- ----- 0.158 -0.184 -0.430 RESID 31 (I): -0.045 ----- ----- 0.017 -0.151 0.039 RESID 32 (Y): -0.435 ----- ----- -0.789 -0.186 -0.047 RESID 33 (L): -1.807 ----- ----- -0.027 -0.078 -0.001 RESID 34 (S): -0.831 ----- ----- -0.859 0.434 -0.464 RESID 35 (G): 0.820 ----- ----- 0.013 ----- -0.048 RESID 36 (L): -1.043 ----- ----- 0.289 0.154 0.405 RESID 37 (R): 0.274 ----- ----- -0.544 0.172 0.247 RESID 38 (S): -0.540 ----- ----- -0.521 0.186 0.195 RESID 39 (W): -1.594 ----- ----- -0.298 -0.827 -0.616 RESID 40 (K): 1.157 ----- ----- 0.449 0.014 0.030 RESID 41 (R): -1.664 ----- ----- -1.410 0.502 0.390 RESID 42 (H): 0.192 ----- ----- -0.898 1.671 0.497 RESID 43 (L): 1.897 ----- ----- 1.781 0.702 0.849 RESID 44 (S): -1.485 ----- ----- -1.284 -0.150 -0.247 RESID 45 (R): 0.292 ----- ----- -1.550 -0.394 -0.419 RESID 46 (F): 1.338 ----- ----- -1.511 0.621 -0.269 RESID 47 (W): -3.544 ----- ----- -1.740 0.331 -1.250 RESID 48 (N): -1.558 ----- ----- -1.025 0.297 -0.467 RESID 49 (D): -1.491 ----- ----- 1.006 0.161 0.375 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 46 Average Difference: 0.017 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 46 Average Difference: 0.404 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.643 ppm Count: 43 Average Difference: -0.075 +/- 0.646 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 46 Average Difference: 0.047 +/- 0.419 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.842 2.558 RESID 2 (A): CA 52.536 52.536 51.865 0.671 RESID 2 (A): CB 19.031 19.031 19.562 -0.531 RESID 2 (A): H 8.593 8.593 8.037 0.556 RESID 3 (E): N 120.977 120.977 121.105 -0.128 RESID 3 (E): CA 56.295 56.295 57.390 -1.095 RESID 3 (E): CB 29.939 29.939 30.027 -0.088 RESID 3 (E): H 8.301 8.301 8.615 -0.314 RESID 4 (A): N 125.568 125.568 120.944 4.624 RESID 4 (A): CA 52.509 52.509 51.493 1.016 RESID 4 (A): CB 19.084 19.084 20.086 -1.002 RESID 4 (A): H 8.229 8.229 7.631 0.598 RESID 5 (H): N 117.815 117.815 119.280 -1.465 RESID 5 (H): CA 55.157 55.157 58.047 -2.890 RESID 5 (H): CB 28.827 28.827 30.149 -1.322 RESID 5 (H): H 8.363 8.363 8.733 -0.370 RESID 6 (Q): N 121.556 121.556 119.317 2.239 RESID 6 (Q): CA 55.739 55.739 54.794 0.945 RESID 6 (Q): CB 29.409 29.409 29.707 -0.298 RESID 6 (Q): H 8.289 8.289 8.299 -0.010 RESID 7 (A): N 126.411 126.411 127.741 -1.330 RESID 7 (A): CA 52.404 52.404 52.979 -0.575 RESID 7 (A): CB 18.978 18.978 19.116 -0.138 RESID 7 (A): H 8.311 8.311 8.684 -0.373 RESID 8 (V): N 119.771 119.771 119.620 0.151 RESID 8 (V): CA 62.491 62.491 64.435 -1.944 RESID 8 (V): CB 32.586 32.586 31.652 0.933 RESID 8 (V): H 8.018 8.018 7.797 0.221 RESID 9 (G): N 112.108 112.108 106.598 5.510 RESID 9 (G): CA 45.044 45.044 44.450 0.594 RESID 9 (G): H 8.243 8.243 7.824 0.419 RESID 10 (F): N 120.842 120.842 119.845 0.997 RESID 10 (F): CA 57.725 57.725 57.840 -0.115 RESID 10 (F): CB 39.628 39.628 41.014 -1.385 RESID 10 (F): H 7.983 7.983 8.394 -0.411 RESID 11 (R): N 125.277 125.277 123.387 1.890 RESID 11 (R): CA 53.410 53.410 53.723 -0.313 RESID 11 (R): CB 30.574 30.574 32.678 -2.104 RESID 11 (R): H 8.016 8.016 8.447 -0.431 RESID 13 (S): N 115.938 115.938 112.465 3.473 RESID 13 (S): CA 58.043 58.043 61.002 -2.959 RESID 13 (S): CB 63.774 63.774 63.006 0.768 RESID 13 (S): H 8.197 8.197 8.079 0.118 RESID 14 (L): N 124.186 124.186 120.164 4.022 RESID 14 (L): CA 55.422 55.422 56.438 -1.016 RESID 14 (L): CB 42.329 42.329 42.526 -0.197 RESID 14 (L): H 8.256 8.256 7.502 0.754 RESID 15 (T): N 112.858 112.858 112.016 0.842 RESID 15 (T): CA 61.379 61.379 61.242 0.137 RESID 15 (T): CB 69.810 69.810 70.060 -0.250 RESID 15 (T): H 7.913 7.913 7.515 0.398 RESID 16 (S): N 117.578 117.578 115.715 1.863 RESID 16 (S): CA 58.678 58.678 58.880 -0.202 RESID 16 (S): CB 63.668 63.668 63.755 -0.087 RESID 16 (S): H 8.154 8.154 8.293 -0.139 RESID 17 (D): N 122.030 122.030 127.255 -5.225 RESID 17 (D): CA 54.680 54.680 53.559 1.121 RESID 17 (D): CB 40.899 40.899 41.334 -0.435 RESID 17 (D): H 8.263 8.263 8.404 -0.141 RESID 18 (G): N 108.815 108.815 109.880 -1.065 RESID 18 (G): CA 45.758 45.758 45.146 0.612 RESID 18 (G): H 8.239 8.239 8.335 -0.096 RESID 19 (A): N 123.128 123.128 123.700 -0.572 RESID 19 (A): CA 53.164 53.164 51.545 1.619 RESID 19 (A): CB 19.084 19.084 21.304 -2.220 RESID 19 (A): H 8.001 8.001 7.665 0.336 RESID 20 (E): N 117.663 117.663 122.319 -4.656 RESID 20 (E): CA 57.275 57.275 59.108 -1.833 RESID 20 (E): CB 29.250 29.250 29.848 -0.598 RESID 20 (E): H 8.231 8.231 8.798 -0.567 RESID 21 (V): N 119.044 119.044 119.158 -0.114 RESID 21 (V): CA 62.755 62.755 65.056 -2.301 RESID 21 (V): CB 32.268 32.268 31.575 0.693 RESID 21 (V): H 7.767 7.767 7.935 -0.168 RESID 22 (E): N 121.765 121.765 118.174 3.591 RESID 22 (E): CA 56.613 56.613 58.775 -2.162 RESID 22 (E): CB 29.833 29.833 29.671 0.163 RESID 22 (E): H 7.969 7.969 8.051 -0.082 RESID 23 (L): N 120.996 120.996 118.870 2.126 RESID 23 (L): CA 54.310 54.310 57.275 -2.965 RESID 23 (L): CB 42.223 42.223 42.183 0.040 RESID 23 (L): H 7.917 7.917 7.935 -0.018 RESID 24 (S): N 114.702 114.702 112.755 1.947 RESID 24 (S): CA 57.593 57.593 59.367 -1.774 RESID 24 (S): CB 64.515 64.515 63.146 1.369 RESID 24 (S): H 7.564 7.564 7.876 -0.312 RESID 25 (A): N 125.059 125.059 125.445 -0.386 RESID 25 (A): CA 55.898 55.898 56.514 -0.616 RESID 25 (A): CB 16.330 16.330 16.341 -0.011 RESID 25 (A): H 8.630 8.630 7.699 0.931 RESID 27 (V): N 118.016 118.016 117.276 0.740 RESID 27 (V): CA 65.826 65.826 66.233 -0.407 RESID 27 (V): CB 31.686 31.686 31.362 0.324 RESID 27 (V): H 7.294 7.294 7.472 -0.178 RESID 28 (L): N 119.933 119.933 120.211 -0.278 RESID 28 (L): CA 57.990 57.990 58.300 -0.310 RESID 28 (L): CB 41.429 41.429 41.376 0.053 RESID 28 (L): H 7.939 7.939 7.974 -0.035 RESID 29 (Q): N 117.644 117.644 118.503 -0.859 RESID 29 (Q): CA 59.367 59.367 59.519 -0.152 RESID 29 (Q): CB 28.297 28.297 28.529 -0.232 RESID 29 (Q): H 8.179 8.179 8.718 -0.539 RESID 30 (E): N 118.389 118.389 120.389 -2.000 RESID 30 (E): CA 59.128 59.128 59.576 -0.448 RESID 30 (E): CB 29.038 29.038 29.711 -0.673 RESID 30 (E): H 7.752 7.752 7.900 -0.148 RESID 31 (I): N 120.796 120.796 121.114 -0.318 RESID 31 (I): CA 65.509 65.509 64.594 0.915 RESID 31 (I): CB 37.775 37.775 38.316 -0.541 RESID 31 (I): H 8.131 8.131 8.070 0.061 RESID 32 (Y): N 120.550 120.550 120.806 -0.256 RESID 32 (Y): CA 61.405 61.405 62.023 -0.618 RESID 32 (Y): CB 38.358 38.358 38.444 -0.086 RESID 32 (Y): H 8.214 8.214 8.221 -0.007 RESID 33 (L): N 117.578 117.578 118.469 -0.891 RESID 33 (L): CA 57.513 57.513 58.131 -0.618 RESID 33 (L): CB 41.657 41.657 40.853 0.804 RESID 33 (L): H 8.347 8.347 8.248 0.099 RESID 34 (S): N 114.635 114.635 115.287 -0.652 RESID 34 (S): CA 61.405 61.405 61.985 -0.580 RESID 34 (S): CB 63.403 63.403 62.945 0.458 RESID 34 (S): H 7.986 7.986 8.380 -0.394 RESID 35 (G): N 110.749 110.749 110.172 0.577 RESID 35 (G): CA 46.897 46.897 46.895 0.002 RESID 35 (G): H 8.302 8.302 8.483 -0.181 RESID 36 (L): N 121.632 121.632 123.035 -1.403 RESID 36 (L): CA 57.619 57.619 57.182 0.437 RESID 36 (L): CB 41.799 41.799 41.559 0.240 RESID 36 (L): H 8.194 8.194 7.605 0.589 RESID 37 (R): N 118.274 118.274 118.840 -0.566 RESID 37 (R): CA 59.049 59.049 59.756 -0.707 RESID 37 (R): CB 30.044 30.044 30.150 -0.106 RESID 37 (R): H 7.934 7.934 7.778 0.156 RESID 38 (S): N 114.239 114.239 115.470 -1.231 RESID 38 (S): CA 60.531 60.531 62.035 -1.504 RESID 38 (S): CB 63.509 63.509 62.997 0.512 RESID 38 (S): H 7.913 7.913 7.838 0.075 RESID 39 (W): N 123.095 123.095 124.501 -1.406 RESID 39 (W): CA 59.870 59.870 60.416 -0.546 RESID 39 (W): CB 28.721 28.721 29.729 -1.008 RESID 39 (W): H 8.108 8.108 8.806 -0.698 RESID 40 (K): N 119.629 119.629 119.030 0.599 RESID 40 (K): CA 59.525 59.525 59.811 -0.286 RESID 40 (K): CB 32.109 32.109 32.095 0.014 RESID 40 (K): H 7.938 7.938 7.824 0.114 RESID 41 (R): N 117.834 117.834 117.070 0.764 RESID 41 (R): CA 57.857 57.857 59.128 -1.271 RESID 41 (R): CB 30.203 30.203 29.955 0.248 RESID 41 (R): H 7.863 7.863 7.562 0.301 RESID 42 (H): N 115.774 115.774 119.550 -3.776 RESID 42 (H): CA 57.487 57.487 59.446 -1.959 RESID 42 (H): CB 30.786 30.786 29.629 1.157 RESID 42 (H): H 7.919 7.919 7.606 0.313 RESID 43 (L): N 120.243 120.243 119.437 0.806 RESID 43 (L): CA 56.745 56.745 55.092 1.653 RESID 43 (L): CB 42.276 42.276 41.440 0.836 RESID 43 (L): H 8.162 8.162 8.265 -0.103 RESID 44 (S): N 114.616 114.616 116.384 -1.768 RESID 44 (S): CA 60.987 60.987 62.879 -1.892 RESID 44 (S): CB 62.768 62.768 62.528 0.240 RESID 44 (S): H 8.033 8.033 7.905 0.128 RESID 45 (R): N 120.757 120.757 120.930 -0.173 RESID 45 (R): CA 57.513 57.513 59.234 -1.721 RESID 45 (R): CB 29.462 29.462 29.995 -0.533 RESID 45 (R): H 7.763 7.763 8.021 -0.258 RESID 46 (F): N 118.237 118.237 117.579 0.658 RESID 46 (F): CA 59.155 59.155 60.985 -1.830 RESID 46 (F): CB 39.311 39.311 38.674 0.637 RESID 46 (F): H 7.673 7.673 7.939 -0.266 RESID 47 (W): N 118.484 118.484 120.802 -2.318 RESID 47 (W): CA 58.837 58.837 60.897 -2.060 RESID 47 (W): CB 29.833 29.833 29.767 0.066 RESID 47 (W): H 7.614 7.614 8.688 -1.074 RESID 48 (N): N 114.629 114.629 116.581 -1.952 RESID 48 (N): CA 54.124 54.124 55.401 -1.277 RESID 48 (N): CB 38.887 38.887 38.971 -0.084 RESID 48 (N): H 7.811 7.811 8.229 -0.418 RESID 49 (D): N 118.029 118.029 118.994 -0.965 RESID 49 (D): CA 54.310 54.310 53.491 0.819 RESID 49 (D): CB 40.793 40.793 41.061 -0.268 RESID 49 (D): H 7.775 7.775 7.580 0.195 N HA C CA CB H RESID 3 (E): -0.128 ----- ----- -1.095 -0.088 -0.314 RESID 4 (A): 4.624 ----- ----- 1.016 -1.002 0.598 RESID 5 (H): -1.465 ----- ----- -2.890 -1.322 -0.370 RESID 6 (Q): 2.239 ----- ----- 0.945 -0.298 -0.010 RESID 7 (A): -1.330 ----- ----- -0.575 -0.138 -0.373 RESID 8 (V): 0.151 ----- ----- -1.944 0.933 0.221 RESID 9 (G): 5.510 ----- ----- 0.594 ----- 0.419 RESID 10 (F): 0.997 ----- ----- -0.115 -1.385 -0.411 RESID 11 (R): 1.890 ----- ----- -0.313 -2.104 -0.431 RESID 13 (S): 3.473 ----- ----- -2.959 0.768 0.118 RESID 14 (L): 4.022 ----- ----- -1.016 -0.197 0.754 RESID 15 (T): 0.842 ----- ----- 0.137 -0.250 0.398 RESID 16 (S): 1.863 ----- ----- -0.202 -0.087 -0.139 RESID 17 (D): -5.225 ----- ----- 1.121 -0.435 -0.141 RESID 18 (G): -1.065 ----- ----- 0.612 ----- -0.096 RESID 19 (A): -0.572 ----- ----- 1.619 -2.220 0.336 RESID 20 (E): -4.656 ----- ----- -1.833 -0.598 -0.567 RESID 21 (V): -0.114 ----- ----- -2.301 0.693 -0.168 RESID 22 (E): 3.591 ----- ----- -2.162 0.163 -0.082 RESID 23 (L): 2.126 ----- ----- -2.965 0.040 -0.018 RESID 24 (S): 1.947 ----- ----- -1.774 1.369 -0.312 RESID 25 (A): -0.386 ----- ----- -0.616 -0.011 0.931 RESID 27 (V): 0.740 ----- ----- -0.407 0.324 -0.178 RESID 28 (L): -0.278 ----- ----- -0.310 0.053 -0.035 RESID 29 (Q): -0.859 ----- ----- -0.152 -0.232 -0.539 RESID 30 (E): -2.000 ----- ----- -0.448 -0.673 -0.148 RESID 31 (I): -0.318 ----- ----- 0.915 -0.541 0.061 RESID 32 (Y): -0.256 ----- ----- -0.618 -0.086 -0.007 RESID 33 (L): -0.891 ----- ----- -0.618 0.804 0.099 RESID 34 (S): -0.652 ----- ----- -0.580 0.458 -0.394 RESID 35 (G): 0.577 ----- ----- 0.002 ----- -0.181 RESID 36 (L): -1.403 ----- ----- 0.437 0.240 0.589 RESID 37 (R): -0.566 ----- ----- -0.707 -0.106 0.156 RESID 38 (S): -1.231 ----- ----- -1.504 0.512 0.075 RESID 39 (W): -1.406 ----- ----- -0.546 -1.008 -0.698 RESID 40 (K): 0.599 ----- ----- -0.286 0.014 0.114 RESID 41 (R): 0.764 ----- ----- -1.271 0.248 0.301 RESID 42 (H): -3.776 ----- ----- -1.959 1.157 0.313 RESID 43 (L): 0.806 ----- ----- 1.653 0.836 -0.103 RESID 44 (S): -1.768 ----- ----- -1.892 0.240 0.128 RESID 45 (R): -0.173 ----- ----- -1.721 -0.533 -0.258 RESID 46 (F): 0.658 ----- ----- -1.830 0.637 -0.266 RESID 47 (W): -2.318 ----- ----- -2.060 0.066 -1.074 RESID 48 (N): -1.952 ----- ----- -1.277 -0.084 -0.418 RESID 49 (D): -0.965 ----- ----- 0.819 -0.268 0.195 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 46 Average Difference: -0.092 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 46 Average Difference: 0.661 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 43 Average Difference: 0.108 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 46 Average Difference: 0.030 +/- 0.393 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.592 2.808 RESID 2 (A): CA 52.536 52.536 52.761 -0.225 RESID 2 (A): CB 19.031 19.031 18.689 0.342 RESID 2 (A): H 8.593 8.593 7.847 0.746 RESID 3 (E): N 120.977 120.977 117.242 3.735 RESID 3 (E): CA 56.295 56.295 56.752 -0.457 RESID 3 (E): CB 29.939 29.939 28.166 1.773 RESID 3 (E): H 8.301 8.301 8.788 -0.487 RESID 4 (A): N 125.568 125.568 120.023 5.545 RESID 4 (A): CA 52.509 52.509 51.475 1.034 RESID 4 (A): CB 19.084 19.084 20.989 -1.905 RESID 4 (A): H 8.229 8.229 7.327 0.902 RESID 5 (H): N 117.815 117.815 119.113 -1.298 RESID 5 (H): CA 55.157 55.157 55.878 -0.721 RESID 5 (H): CB 28.827 28.827 31.561 -2.734 RESID 5 (H): H 8.363 8.363 8.580 -0.217 RESID 6 (Q): N 121.556 121.556 121.898 -0.342 RESID 6 (Q): CA 55.739 55.739 57.024 -1.285 RESID 6 (Q): CB 29.409 29.409 29.361 0.048 RESID 6 (Q): H 8.289 8.289 8.815 -0.526 RESID 7 (A): N 126.411 126.411 120.239 6.172 RESID 7 (A): CA 52.404 52.404 51.431 0.973 RESID 7 (A): CB 18.978 18.978 20.674 -1.696 RESID 7 (A): H 8.311 8.311 7.550 0.761 RESID 8 (V): N 119.771 119.771 120.888 -1.117 RESID 8 (V): CA 62.491 62.491 63.411 -0.920 RESID 8 (V): CB 32.586 32.586 31.931 0.655 RESID 8 (V): H 8.018 8.018 8.475 -0.457 RESID 9 (G): N 112.108 112.108 106.046 6.062 RESID 9 (G): CA 45.044 45.044 44.620 0.424 RESID 9 (G): H 8.243 8.243 7.812 0.431 RESID 10 (F): N 120.842 120.842 120.409 0.433 RESID 10 (F): CA 57.725 57.725 59.087 -1.362 RESID 10 (F): CB 39.628 39.628 39.291 0.337 RESID 10 (F): H 7.983 7.983 8.256 -0.273 RESID 11 (R): N 125.277 125.277 120.808 4.469 RESID 11 (R): CA 53.410 53.410 55.551 -2.141 RESID 11 (R): CB 30.574 30.574 29.242 1.332 RESID 11 (R): H 8.016 8.016 8.066 -0.050 RESID 13 (S): N 115.938 115.938 116.553 -0.615 RESID 13 (S): CA 58.043 58.043 57.706 0.337 RESID 13 (S): CB 63.774 63.774 65.398 -1.624 RESID 13 (S): H 8.197 8.197 8.377 -0.180 RESID 14 (L): N 124.186 124.186 123.965 0.221 RESID 14 (L): CA 55.422 55.422 54.428 0.994 RESID 14 (L): CB 42.329 42.329 42.893 -0.564 RESID 14 (L): H 8.256 8.256 8.267 -0.011 RESID 15 (T): N 112.858 112.858 115.996 -3.138 RESID 15 (T): CA 61.379 61.379 61.942 -0.563 RESID 15 (T): CB 69.810 69.810 69.903 -0.093 RESID 15 (T): H 7.913 7.913 8.514 -0.601 RESID 16 (S): N 117.578 117.578 119.111 -1.533 RESID 16 (S): CA 58.678 58.678 59.776 -1.098 RESID 16 (S): CB 63.668 63.668 63.291 0.377 RESID 16 (S): H 8.154 8.154 8.554 -0.400 RESID 17 (D): N 122.030 122.030 122.885 -0.855 RESID 17 (D): CA 54.680 54.680 53.622 1.058 RESID 17 (D): CB 40.899 40.899 41.055 -0.156 RESID 17 (D): H 8.263 8.263 7.945 0.318 RESID 18 (G): N 108.815 108.815 110.374 -1.559 RESID 18 (G): CA 45.758 45.758 44.534 1.224 RESID 18 (G): H 8.239 8.239 8.101 0.138 RESID 19 (A): N 123.128 123.128 126.927 -3.799 RESID 19 (A): CA 53.164 53.164 53.241 -0.077 RESID 19 (A): CB 19.084 19.084 19.047 0.037 RESID 19 (A): H 8.001 8.001 8.637 -0.636 RESID 20 (E): N 117.663 117.663 117.555 0.108 RESID 20 (E): CA 57.275 57.275 58.862 -1.587 RESID 20 (E): CB 29.250 29.250 29.334 -0.084 RESID 20 (E): H 8.231 8.231 8.223 0.008 RESID 21 (V): N 119.044 119.044 116.515 2.529 RESID 21 (V): CA 62.755 62.755 65.613 -2.858 RESID 21 (V): CB 32.268 32.268 31.930 0.338 RESID 21 (V): H 7.767 7.767 7.705 0.062 RESID 22 (E): N 121.765 121.765 119.549 2.216 RESID 22 (E): CA 56.613 56.613 58.571 -1.958 RESID 22 (E): CB 29.833 29.833 30.376 -0.543 RESID 22 (E): H 7.969 7.969 8.250 -0.281 RESID 23 (L): N 120.996 120.996 117.541 3.455 RESID 23 (L): CA 54.310 54.310 53.932 0.378 RESID 23 (L): CB 42.223 42.223 44.188 -1.965 RESID 23 (L): H 7.917 7.917 7.629 0.288 RESID 24 (S): N 114.702 114.702 112.682 2.020 RESID 24 (S): CA 57.593 57.593 58.250 -0.657 RESID 24 (S): CB 64.515 64.515 63.263 1.252 RESID 24 (S): H 7.564 7.564 8.367 -0.803 RESID 25 (A): N 125.059 125.059 125.902 -0.843 RESID 25 (A): CA 55.898 55.898 55.940 -0.042 RESID 25 (A): CB 16.330 16.330 16.596 -0.266 RESID 25 (A): H 8.630 8.630 8.612 0.018 RESID 27 (V): N 118.016 118.016 114.151 3.865 RESID 27 (V): CA 65.826 65.826 65.604 0.222 RESID 27 (V): CB 31.686 31.686 31.596 0.090 RESID 27 (V): H 7.294 7.294 7.220 0.074 RESID 28 (L): N 119.933 119.933 121.225 -1.292 RESID 28 (L): CA 57.990 57.990 58.002 -0.012 RESID 28 (L): CB 41.429 41.429 41.212 0.217 RESID 28 (L): H 7.939 7.939 7.968 -0.029 RESID 29 (Q): N 117.644 117.644 118.070 -0.426 RESID 29 (Q): CA 59.367 59.367 59.471 -0.104 RESID 29 (Q): CB 28.297 28.297 28.383 -0.086 RESID 29 (Q): H 8.179 8.179 8.528 -0.349 RESID 30 (E): N 118.389 118.389 120.689 -2.300 RESID 30 (E): CA 59.128 59.128 59.444 -0.316 RESID 30 (E): CB 29.038 29.038 29.581 -0.543 RESID 30 (E): H 7.752 7.752 7.634 0.118 RESID 31 (I): N 120.796 120.796 120.124 0.672 RESID 31 (I): CA 65.509 65.509 63.992 1.517 RESID 31 (I): CB 37.775 37.775 36.816 0.959 RESID 31 (I): H 8.131 8.131 8.042 0.089 RESID 32 (Y): N 120.550 120.550 121.486 -0.936 RESID 32 (Y): CA 61.405 61.405 62.283 -0.878 RESID 32 (Y): CB 38.358 38.358 38.390 -0.032 RESID 32 (Y): H 8.214 8.214 8.420 -0.206 RESID 33 (L): N 117.578 117.578 119.302 -1.724 RESID 33 (L): CA 57.513 57.513 57.422 0.091 RESID 33 (L): CB 41.657 41.657 41.691 -0.034 RESID 33 (L): H 8.347 8.347 8.263 0.084 RESID 34 (S): N 114.635 114.635 114.479 0.156 RESID 34 (S): CA 61.405 61.405 62.273 -0.868 RESID 34 (S): CB 63.403 63.403 62.645 0.758 RESID 34 (S): H 7.986 7.986 8.397 -0.411 RESID 35 (G): N 110.749 110.749 110.010 0.739 RESID 35 (G): CA 46.897 46.897 46.467 0.430 RESID 35 (G): H 8.302 8.302 8.036 0.266 RESID 36 (L): N 121.632 121.632 121.691 -0.059 RESID 36 (L): CA 57.619 57.619 57.533 0.085 RESID 36 (L): CB 41.799 41.799 41.145 0.654 RESID 36 (L): H 8.194 8.194 6.974 1.220 RESID 37 (R): N 118.274 118.274 118.214 0.060 RESID 37 (R): CA 59.049 59.049 59.537 -0.488 RESID 37 (R): CB 30.044 30.044 30.003 0.041 RESID 37 (R): H 7.934 7.934 7.390 0.544 RESID 38 (S): N 114.239 114.239 115.426 -1.187 RESID 38 (S): CA 60.531 60.531 60.970 -0.439 RESID 38 (S): CB 63.509 63.509 62.620 0.889 RESID 38 (S): H 7.913 7.913 7.674 0.239 RESID 39 (W): N 123.095 123.095 123.811 -0.716 RESID 39 (W): CA 59.870 59.870 57.745 2.125 RESID 39 (W): CB 28.721 28.721 27.869 0.852 RESID 39 (W): H 8.108 8.108 8.401 -0.293 RESID 40 (K): N 119.629 119.629 120.020 -0.391 RESID 40 (K): CA 59.525 59.525 59.783 -0.258 RESID 40 (K): CB 32.109 32.109 32.206 -0.097 RESID 40 (K): H 7.938 7.938 7.914 0.024 RESID 41 (R): N 117.834 117.834 118.042 -0.208 RESID 41 (R): CA 57.857 57.857 59.200 -1.343 RESID 41 (R): CB 30.203 30.203 30.079 0.124 RESID 41 (R): H 7.863 7.863 7.752 0.111 RESID 42 (H): N 115.774 115.774 118.988 -3.214 RESID 42 (H): CA 57.487 57.487 59.668 -2.181 RESID 42 (H): CB 30.786 30.786 29.901 0.885 RESID 42 (H): H 7.919 7.919 7.926 -0.007 RESID 43 (L): N 120.243 120.243 118.909 1.334 RESID 43 (L): CA 56.745 56.745 55.555 1.190 RESID 43 (L): CB 42.276 42.276 41.703 0.573 RESID 43 (L): H 8.162 8.162 9.002 -0.840 RESID 44 (S): N 114.616 114.616 116.199 -1.583 RESID 44 (S): CA 60.987 60.987 62.280 -1.293 RESID 44 (S): CB 62.768 62.768 63.052 -0.284 RESID 44 (S): H 8.033 8.033 7.885 0.148 RESID 45 (R): N 120.757 120.757 120.791 -0.034 RESID 45 (R): CA 57.513 57.513 59.396 -1.883 RESID 45 (R): CB 29.462 29.462 29.868 -0.406 RESID 45 (R): H 7.763 7.763 8.162 -0.399 RESID 46 (F): N 118.237 118.237 116.907 1.330 RESID 46 (F): CA 59.155 59.155 60.964 -1.809 RESID 46 (F): CB 39.311 39.311 38.836 0.475 RESID 46 (F): H 7.673 7.673 8.071 -0.398 RESID 47 (W): N 118.484 118.484 119.890 -1.406 RESID 47 (W): CA 58.837 58.837 58.987 -0.150 RESID 47 (W): CB 29.833 29.833 30.258 -0.425 RESID 47 (W): H 7.614 7.614 8.488 -0.874 RESID 48 (N): N 114.629 114.629 117.410 -2.781 RESID 48 (N): CA 54.124 54.124 54.788 -0.664 RESID 48 (N): CB 38.887 38.887 38.696 0.191 RESID 48 (N): H 7.811 7.811 8.110 -0.299 RESID 49 (D): N 118.029 118.029 120.467 -2.438 RESID 49 (D): CA 54.310 54.310 55.108 -0.797 RESID 49 (D): CB 40.793 40.793 41.240 -0.447 RESID 49 (D): H 7.775 7.775 7.714 0.061 N HA C CA CB H RESID 3 (E): 3.735 ----- ----- -0.457 1.773 -0.487 RESID 4 (A): 5.545 ----- ----- 1.034 -1.905 0.902 RESID 5 (H): -1.298 ----- ----- -0.721 -2.734 -0.217 RESID 6 (Q): -0.342 ----- ----- -1.285 0.048 -0.526 RESID 7 (A): 6.172 ----- ----- 0.973 -1.696 0.761 RESID 8 (V): -1.117 ----- ----- -0.920 0.655 -0.457 RESID 9 (G): 6.062 ----- ----- 0.424 ----- 0.431 RESID 10 (F): 0.433 ----- ----- -1.362 0.337 -0.273 RESID 11 (R): 4.469 ----- ----- -2.141 1.332 -0.050 RESID 13 (S): -0.615 ----- ----- 0.337 -1.624 -0.180 RESID 14 (L): 0.221 ----- ----- 0.994 -0.564 -0.011 RESID 15 (T): -3.138 ----- ----- -0.563 -0.093 -0.601 RESID 16 (S): -1.533 ----- ----- -1.098 0.377 -0.400 RESID 17 (D): -0.855 ----- ----- 1.058 -0.156 0.318 RESID 18 (G): -1.559 ----- ----- 1.224 ----- 0.138 RESID 19 (A): -3.799 ----- ----- -0.077 0.037 -0.636 RESID 20 (E): 0.108 ----- ----- -1.587 -0.084 0.008 RESID 21 (V): 2.529 ----- ----- -2.858 0.338 0.062 RESID 22 (E): 2.216 ----- ----- -1.958 -0.543 -0.281 RESID 23 (L): 3.455 ----- ----- 0.378 -1.965 0.288 RESID 24 (S): 2.020 ----- ----- -0.657 1.252 -0.803 RESID 25 (A): -0.843 ----- ----- -0.042 -0.266 0.018 RESID 27 (V): 3.865 ----- ----- 0.222 0.090 0.074 RESID 28 (L): -1.292 ----- ----- -0.012 0.217 -0.029 RESID 29 (Q): -0.426 ----- ----- -0.104 -0.086 -0.349 RESID 30 (E): -2.300 ----- ----- -0.316 -0.543 0.118 RESID 31 (I): 0.672 ----- ----- 1.517 0.959 0.089 RESID 32 (Y): -0.936 ----- ----- -0.878 -0.032 -0.206 RESID 33 (L): -1.724 ----- ----- 0.091 -0.034 0.084 RESID 34 (S): 0.156 ----- ----- -0.868 0.758 -0.411 RESID 35 (G): 0.739 ----- ----- 0.430 ----- 0.266 RESID 36 (L): -0.059 ----- ----- 0.085 0.654 1.220 RESID 37 (R): 0.060 ----- ----- -0.488 0.041 0.544 RESID 38 (S): -1.187 ----- ----- -0.439 0.889 0.239 RESID 39 (W): -0.716 ----- ----- 2.125 0.852 -0.293 RESID 40 (K): -0.391 ----- ----- -0.258 -0.097 0.024 RESID 41 (R): -0.208 ----- ----- -1.343 0.124 0.111 RESID 42 (H): -3.214 ----- ----- -2.181 0.885 -0.007 RESID 43 (L): 1.334 ----- ----- 1.190 0.573 -0.840 RESID 44 (S): -1.583 ----- ----- -1.293 -0.284 0.148 RESID 45 (R): -0.034 ----- ----- -1.883 -0.406 -0.399 RESID 46 (F): 1.330 ----- ----- -1.809 0.475 -0.398 RESID 47 (W): -1.406 ----- ----- -0.150 -0.425 -0.874 RESID 48 (N): -2.781 ----- ----- -0.664 0.191 -0.299 RESID 49 (D): -2.438 ----- ----- -0.797 -0.447 0.061 DATA CS_STAT_INFO N RMS: 2.423 ppm Count: 46 Average Difference: -0.264 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 46 Average Difference: 0.377 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 43 Average Difference: 0.018 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 46 Average Difference: 0.052 +/- 0.448 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 123.524 3.876 RESID 2 (A): CA 52.536 52.536 53.645 -1.109 RESID 2 (A): CB 19.031 19.031 19.073 -0.042 RESID 2 (A): H 8.593 8.593 7.985 0.608 RESID 3 (E): N 120.977 120.977 119.763 1.214 RESID 3 (E): CA 56.295 56.295 55.903 0.392 RESID 3 (E): CB 29.939 29.939 30.838 -0.899 RESID 3 (E): H 8.301 8.301 8.165 0.136 RESID 4 (A): N 125.568 125.568 127.322 -1.754 RESID 4 (A): CA 52.509 52.509 52.008 0.500 RESID 4 (A): CB 19.084 19.084 20.179 -1.095 RESID 4 (A): H 8.229 8.229 8.282 -0.053 RESID 5 (H): N 117.815 117.815 119.930 -2.115 RESID 5 (H): CA 55.157 55.157 57.669 -2.512 RESID 5 (H): CB 28.827 28.827 29.954 -1.127 RESID 5 (H): H 8.363 8.363 8.576 -0.213 RESID 6 (Q): N 121.556 121.556 118.889 2.667 RESID 6 (Q): CA 55.739 55.739 55.936 -0.197 RESID 6 (Q): CB 29.409 29.409 28.536 0.873 RESID 6 (Q): H 8.289 8.289 8.124 0.165 RESID 7 (A): N 126.411 126.411 127.592 -1.181 RESID 7 (A): CA 52.404 52.404 51.601 0.803 RESID 7 (A): CB 18.978 18.978 20.808 -1.830 RESID 7 (A): H 8.311 8.311 8.275 0.036 RESID 8 (V): N 119.771 119.771 119.112 0.659 RESID 8 (V): CA 62.491 62.491 61.403 1.088 RESID 8 (V): CB 32.586 32.586 34.069 -1.482 RESID 8 (V): H 8.018 8.018 8.459 -0.441 RESID 9 (G): N 112.108 112.108 108.927 3.181 RESID 9 (G): CA 45.044 45.044 45.171 -0.127 RESID 9 (G): H 8.243 8.243 8.433 -0.190 RESID 10 (F): N 120.842 120.842 120.160 0.682 RESID 10 (F): CA 57.725 57.725 59.359 -1.634 RESID 10 (F): CB 39.628 39.628 39.436 0.192 RESID 10 (F): H 7.983 7.983 7.675 0.308 RESID 11 (R): N 125.277 125.277 120.168 5.109 RESID 11 (R): CA 53.410 53.410 55.737 -2.327 RESID 11 (R): CB 30.574 30.574 28.870 1.704 RESID 11 (R): H 8.016 8.016 8.264 -0.248 RESID 13 (S): N 115.938 115.938 117.215 -1.277 RESID 13 (S): CA 58.043 58.043 57.494 0.549 RESID 13 (S): CB 63.774 63.774 65.168 -1.394 RESID 13 (S): H 8.197 8.197 8.321 -0.124 RESID 14 (L): N 124.186 124.186 123.743 0.443 RESID 14 (L): CA 55.422 55.422 55.812 -0.390 RESID 14 (L): CB 42.329 42.329 42.429 -0.100 RESID 14 (L): H 8.256 8.256 8.569 -0.313 RESID 15 (T): N 112.858 112.858 112.678 0.180 RESID 15 (T): CA 61.379 61.379 61.368 0.011 RESID 15 (T): CB 69.810 69.810 69.740 0.070 RESID 15 (T): H 7.913 7.913 7.558 0.355 RESID 16 (S): N 117.578 117.578 115.885 1.693 RESID 16 (S): CA 58.678 58.678 58.627 0.051 RESID 16 (S): CB 63.668 63.668 63.919 -0.251 RESID 16 (S): H 8.154 8.154 8.415 -0.261 RESID 17 (D): N 122.030 122.030 127.211 -5.181 RESID 17 (D): CA 54.680 54.680 54.854 -0.174 RESID 17 (D): CB 40.899 40.899 40.286 0.613 RESID 17 (D): H 8.263 8.263 8.534 -0.271 RESID 18 (G): N 108.815 108.815 112.297 -3.482 RESID 18 (G): CA 45.758 45.758 44.891 0.867 RESID 18 (G): H 8.239 8.239 8.641 -0.402 RESID 19 (A): N 123.128 123.128 122.326 0.802 RESID 19 (A): CA 53.164 53.164 51.849 1.315 RESID 19 (A): CB 19.084 19.084 21.696 -2.612 RESID 19 (A): H 8.001 8.001 7.375 0.626 RESID 20 (E): N 117.663 117.663 119.991 -2.328 RESID 20 (E): CA 57.275 57.275 55.161 2.114 RESID 20 (E): CB 29.250 29.250 32.546 -3.296 RESID 20 (E): H 8.231 8.231 8.640 -0.409 RESID 21 (V): N 119.044 119.044 120.766 -1.722 RESID 21 (V): CA 62.755 62.755 64.475 -1.720 RESID 21 (V): CB 32.268 32.268 31.966 0.302 RESID 21 (V): H 7.767 7.767 8.505 -0.738 RESID 22 (E): N 121.765 121.765 119.297 2.468 RESID 22 (E): CA 56.613 56.613 57.732 -1.119 RESID 22 (E): CB 29.833 29.833 29.503 0.330 RESID 22 (E): H 7.969 7.969 8.339 -0.370 RESID 23 (L): N 120.996 120.996 119.904 1.092 RESID 23 (L): CA 54.310 54.310 54.291 0.019 RESID 23 (L): CB 42.223 42.223 42.644 -0.421 RESID 23 (L): H 7.917 7.917 7.474 0.443 RESID 24 (S): N 114.702 114.702 117.107 -2.405 RESID 24 (S): CA 57.593 57.593 58.300 -0.707 RESID 24 (S): CB 64.515 64.515 63.073 1.442 RESID 24 (S): H 7.564 7.564 8.935 -1.371 RESID 25 (A): N 125.059 125.059 126.317 -1.258 RESID 25 (A): CA 55.898 55.898 56.602 -0.704 RESID 25 (A): CB 16.330 16.330 16.833 -0.503 RESID 25 (A): H 8.630 8.630 8.930 -0.300 RESID 27 (V): N 118.016 118.016 117.091 0.925 RESID 27 (V): CA 65.826 65.826 66.252 -0.426 RESID 27 (V): CB 31.686 31.686 31.385 0.301 RESID 27 (V): H 7.294 7.294 7.334 -0.040 RESID 28 (L): N 119.933 119.933 120.620 -0.687 RESID 28 (L): CA 57.990 57.990 58.326 -0.336 RESID 28 (L): CB 41.429 41.429 41.347 0.082 RESID 28 (L): H 7.939 7.939 8.484 -0.545 RESID 29 (Q): N 117.644 117.644 118.046 -0.402 RESID 29 (Q): CA 59.367 59.367 58.886 0.481 RESID 29 (Q): CB 28.297 28.297 28.002 0.295 RESID 29 (Q): H 8.179 8.179 8.737 -0.558 RESID 30 (E): N 118.389 118.389 120.370 -1.981 RESID 30 (E): CA 59.128 59.128 59.510 -0.382 RESID 30 (E): CB 29.038 29.038 29.582 -0.544 RESID 30 (E): H 7.752 7.752 7.779 -0.027 RESID 31 (I): N 120.796 120.796 120.684 0.112 RESID 31 (I): CA 65.509 65.509 65.364 0.145 RESID 31 (I): CB 37.775 37.775 37.913 -0.138 RESID 31 (I): H 8.131 8.131 8.090 0.041 RESID 32 (Y): N 120.550 120.550 120.979 -0.429 RESID 32 (Y): CA 61.405 61.405 62.330 -0.924 RESID 32 (Y): CB 38.358 38.358 38.364 -0.005 RESID 32 (Y): H 8.214 8.214 8.291 -0.077 RESID 33 (L): N 117.578 117.578 118.674 -1.096 RESID 33 (L): CA 57.513 57.513 58.242 -0.729 RESID 33 (L): CB 41.657 41.657 41.496 0.161 RESID 33 (L): H 8.347 8.347 8.280 0.067 RESID 34 (S): N 114.635 114.635 114.962 -0.327 RESID 34 (S): CA 61.405 61.405 62.246 -0.841 RESID 34 (S): CB 63.403 63.403 62.827 0.576 RESID 34 (S): H 7.986 7.986 8.255 -0.269 RESID 35 (G): N 110.749 110.749 110.079 0.670 RESID 35 (G): CA 46.897 46.897 46.598 0.299 RESID 35 (G): H 8.302 8.302 8.366 -0.064 RESID 36 (L): N 121.632 121.632 122.062 -0.430 RESID 36 (L): CA 57.619 57.619 57.098 0.521 RESID 36 (L): CB 41.799 41.799 41.375 0.424 RESID 36 (L): H 8.194 8.194 7.398 0.796 RESID 37 (R): N 118.274 118.274 117.784 0.490 RESID 37 (R): CA 59.049 59.049 58.416 0.633 RESID 37 (R): CB 30.044 30.044 29.235 0.809 RESID 37 (R): H 7.934 7.934 7.498 0.436 RESID 38 (S): N 114.239 114.239 115.266 -1.027 RESID 38 (S): CA 60.531 60.531 60.839 -0.308 RESID 38 (S): CB 63.509 63.509 63.071 0.438 RESID 38 (S): H 7.913 7.913 7.740 0.173 RESID 39 (W): N 123.095 123.095 123.111 -0.016 RESID 39 (W): CA 59.870 59.870 58.520 1.351 RESID 39 (W): CB 28.721 28.721 28.347 0.374 RESID 39 (W): H 8.108 8.108 8.892 -0.784 RESID 40 (K): N 119.629 119.629 119.898 -0.269 RESID 40 (K): CA 59.525 59.525 59.782 -0.257 RESID 40 (K): CB 32.109 32.109 32.181 -0.071 RESID 40 (K): H 7.938 7.938 7.917 0.021 RESID 41 (R): N 117.834 117.834 117.701 0.133 RESID 41 (R): CA 57.857 57.857 59.035 -1.177 RESID 41 (R): CB 30.203 30.203 29.919 0.284 RESID 41 (R): H 7.863 7.863 7.650 0.213 RESID 42 (H): N 115.774 115.774 116.279 -0.505 RESID 42 (H): CA 57.487 57.487 58.817 -1.330 RESID 42 (H): CB 30.786 30.786 30.266 0.520 RESID 42 (H): H 7.919 7.919 7.531 0.388 RESID 43 (L): N 120.243 120.243 119.530 0.713 RESID 43 (L): CA 56.745 56.745 55.285 1.460 RESID 43 (L): CB 42.276 42.276 41.535 0.741 RESID 43 (L): H 8.162 8.162 8.862 -0.700 RESID 44 (S): N 114.616 114.616 116.786 -2.170 RESID 44 (S): CA 60.987 60.987 62.409 -1.422 RESID 44 (S): CB 62.768 62.768 62.865 -0.097 RESID 44 (S): H 8.033 8.033 8.347 -0.314 RESID 45 (R): N 120.757 120.757 121.235 -0.478 RESID 45 (R): CA 57.513 57.513 59.357 -1.844 RESID 45 (R): CB 29.462 29.462 29.889 -0.427 RESID 45 (R): H 7.763 7.763 8.216 -0.453 RESID 46 (F): N 118.237 118.237 119.431 -1.194 RESID 46 (F): CA 59.155 59.155 60.794 -1.639 RESID 46 (F): CB 39.311 39.311 38.966 0.345 RESID 46 (F): H 7.673 7.673 8.219 -0.546 RESID 47 (W): N 118.484 118.484 120.253 -1.769 RESID 47 (W): CA 58.837 58.837 59.367 -0.530 RESID 47 (W): CB 29.833 29.833 29.875 -0.042 RESID 47 (W): H 7.614 7.614 8.504 -0.890 RESID 48 (N): N 114.629 114.629 116.769 -2.140 RESID 48 (N): CA 54.124 54.124 55.229 -1.105 RESID 48 (N): CB 38.887 38.887 38.543 0.344 RESID 48 (N): H 7.811 7.811 8.175 -0.364 RESID 49 (D): N 118.029 118.029 119.771 -1.742 RESID 49 (D): CA 54.310 54.310 53.640 0.670 RESID 49 (D): CB 40.793 40.793 40.547 0.246 RESID 49 (D): H 7.775 7.775 7.597 0.178 N HA C CA CB H RESID 3 (E): 1.214 ----- ----- 0.392 -0.899 0.136 RESID 4 (A): -1.754 ----- ----- 0.500 -1.095 -0.053 RESID 5 (H): -2.115 ----- ----- -2.512 -1.127 -0.213 RESID 6 (Q): 2.667 ----- ----- -0.197 0.873 0.165 RESID 7 (A): -1.181 ----- ----- 0.803 -1.830 0.036 RESID 8 (V): 0.659 ----- ----- 1.088 -1.482 -0.441 RESID 9 (G): 3.181 ----- ----- -0.127 ----- -0.190 RESID 10 (F): 0.682 ----- ----- -1.634 0.192 0.308 RESID 11 (R): 5.109 ----- ----- -2.327 1.704 -0.248 RESID 13 (S): -1.277 ----- ----- 0.549 -1.394 -0.124 RESID 14 (L): 0.443 ----- ----- -0.390 -0.100 -0.313 RESID 15 (T): 0.180 ----- ----- 0.011 0.070 0.355 RESID 16 (S): 1.693 ----- ----- 0.051 -0.251 -0.261 RESID 17 (D): -5.181 ----- ----- -0.174 0.613 -0.271 RESID 18 (G): -3.482 ----- ----- 0.867 ----- -0.402 RESID 19 (A): 0.802 ----- ----- 1.315 -2.612 0.626 RESID 20 (E): -2.328 ----- ----- 2.114 -3.296 -0.409 RESID 21 (V): -1.722 ----- ----- -1.720 0.302 -0.738 RESID 22 (E): 2.468 ----- ----- -1.119 0.330 -0.370 RESID 23 (L): 1.092 ----- ----- 0.019 -0.421 0.443 RESID 24 (S): -2.405 ----- ----- -0.707 1.442 -1.371 RESID 25 (A): -1.258 ----- ----- -0.704 -0.503 -0.300 RESID 27 (V): 0.925 ----- ----- -0.426 0.301 -0.040 RESID 28 (L): -0.687 ----- ----- -0.336 0.082 -0.545 RESID 29 (Q): -0.402 ----- ----- 0.481 0.295 -0.558 RESID 30 (E): -1.981 ----- ----- -0.382 -0.544 -0.027 RESID 31 (I): 0.112 ----- ----- 0.145 -0.138 0.041 RESID 32 (Y): -0.429 ----- ----- -0.924 -0.005 -0.077 RESID 33 (L): -1.096 ----- ----- -0.729 0.161 0.067 RESID 34 (S): -0.327 ----- ----- -0.841 0.576 -0.269 RESID 35 (G): 0.670 ----- ----- 0.299 ----- -0.064 RESID 36 (L): -0.430 ----- ----- 0.521 0.424 0.796 RESID 37 (R): 0.490 ----- ----- 0.633 0.809 0.436 RESID 38 (S): -1.027 ----- ----- -0.308 0.438 0.173 RESID 39 (W): -0.016 ----- ----- 1.351 0.374 -0.784 RESID 40 (K): -0.269 ----- ----- -0.257 -0.071 0.021 RESID 41 (R): 0.133 ----- ----- -1.177 0.284 0.213 RESID 42 (H): -0.505 ----- ----- -1.330 0.520 0.388 RESID 43 (L): 0.713 ----- ----- 1.460 0.741 -0.700 RESID 44 (S): -2.170 ----- ----- -1.422 -0.097 -0.314 RESID 45 (R): -0.478 ----- ----- -1.844 -0.427 -0.453 RESID 46 (F): -1.194 ----- ----- -1.639 0.345 -0.546 RESID 47 (W): -1.769 ----- ----- -0.530 -0.042 -0.890 RESID 48 (N): -2.140 ----- ----- -1.105 0.344 -0.364 RESID 49 (D): -1.742 ----- ----- 0.670 0.246 0.178 DATA CS_STAT_INFO N RMS: 1.887 ppm Count: 46 Average Difference: 0.266 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 46 Average Difference: 0.276 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 43 Average Difference: 0.114 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 46 Average Difference: 0.138 +/- 0.430 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.400 127.400 124.565 2.835 RESID 2 (A): CA 52.536 52.536 52.409 0.127 RESID 2 (A): CB 19.031 19.031 19.292 -0.261 RESID 2 (A): H 8.593 8.593 8.390 0.203 RESID 3 (E): N 120.977 120.977 116.707 4.270 RESID 3 (E): CA 56.295 56.295 56.785 -0.490 RESID 3 (E): CB 29.939 29.939 27.497 2.442 RESID 3 (E): H 8.301 8.301 8.584 -0.283 RESID 4 (A): N 125.568 125.568 121.546 4.022 RESID 4 (A): CA 52.509 52.509 52.624 -0.115 RESID 4 (A): CB 19.084 19.084 19.746 -0.662 RESID 4 (A): H 8.229 8.229 7.366 0.863 RESID 5 (H): N 117.815 117.815 120.572 -2.757 RESID 5 (H): CA 55.157 55.157 55.425 -0.267 RESID 5 (H): CB 28.827 28.827 30.784 -1.957 RESID 5 (H): H 8.363 8.363 8.457 -0.094 RESID 6 (Q): N 121.556 121.556 122.388 -0.832 RESID 6 (Q): CA 55.739 55.739 55.088 0.651 RESID 6 (Q): CB 29.409 29.409 31.017 -1.608 RESID 6 (Q): H 8.289 8.289 8.777 -0.488 RESID 7 (A): N 126.411 126.411 127.139 -0.728 RESID 7 (A): CA 52.404 52.404 52.238 0.166 RESID 7 (A): CB 18.978 18.978 19.646 -0.668 RESID 7 (A): H 8.311 8.311 8.385 -0.074 RESID 8 (V): N 119.771 119.771 120.877 -1.106 RESID 8 (V): CA 62.491 62.491 62.338 0.153 RESID 8 (V): CB 32.586 32.586 33.476 -0.890 RESID 8 (V): H 8.018 8.018 8.123 -0.105 RESID 9 (G): N 112.108 112.108 114.773 -2.665 RESID 9 (G): CA 45.044 45.044 45.523 -0.479 RESID 9 (G): H 8.243 8.243 8.649 -0.406 RESID 10 (F): N 120.842 120.842 120.899 -0.057 RESID 10 (F): CA 57.725 57.725 57.401 0.324 RESID 10 (F): CB 39.628 39.628 40.311 -0.683 RESID 10 (F): H 7.983 7.983 7.773 0.210 RESID 11 (R): N 125.277 125.277 126.626 -1.349 RESID 11 (R): CA 53.410 53.410 53.075 0.335 RESID 11 (R): CB 30.574 30.574 32.146 -1.572 RESID 11 (R): H 8.016 8.016 7.968 0.048 RESID 13 (S): N 115.938 115.938 116.109 -0.171 RESID 13 (S): CA 58.043 58.043 60.204 -2.161 RESID 13 (S): CB 63.774 63.774 63.071 0.703 RESID 13 (S): H 8.197 8.197 8.561 -0.364 RESID 14 (L): N 124.186 124.186 121.586 2.600 RESID 14 (L): CA 55.422 55.422 56.767 -1.345 RESID 14 (L): CB 42.329 42.329 42.249 0.080 RESID 14 (L): H 8.256 8.256 7.861 0.395 RESID 15 (T): N 112.858 112.858 109.045 3.813 RESID 15 (T): CA 61.379 61.379 60.985 0.394 RESID 15 (T): CB 69.810 69.810 71.465 -1.655 RESID 15 (T): H 7.913 7.913 7.471 0.442 RESID 16 (S): N 117.578 117.578 115.810 1.768 RESID 16 (S): CA 58.678 58.678 57.066 1.612 RESID 16 (S): CB 63.668 63.668 65.425 -1.757 RESID 16 (S): H 8.154 8.154 7.966 0.188 RESID 17 (D): N 122.030 122.030 121.915 0.115 RESID 17 (D): CA 54.680 54.680 54.702 -0.022 RESID 17 (D): CB 40.899 40.899 41.141 -0.242 RESID 17 (D): H 8.263 8.263 8.292 -0.029 RESID 18 (G): N 108.815 108.815 107.568 1.247 RESID 18 (G): CA 45.758 45.758 44.748 1.010 RESID 18 (G): H 8.239 8.239 8.288 -0.049 RESID 19 (A): N 123.128 123.128 125.180 -2.052 RESID 19 (A): CA 53.164 53.164 52.276 0.888 RESID 19 (A): CB 19.084 19.084 19.651 -0.567 RESID 19 (A): H 8.001 8.001 8.354 -0.353 RESID 20 (E): N 117.663 117.663 122.376 -4.713 RESID 20 (E): CA 57.275 57.275 56.184 1.091 RESID 20 (E): CB 29.250 29.250 30.878 -1.628 RESID 20 (E): H 8.231 8.231 8.753 -0.522 RESID 21 (V): N 119.044 119.044 119.792 -0.748 RESID 21 (V): CA 62.755 62.755 64.893 -2.138 RESID 21 (V): CB 32.268 32.268 31.414 0.854 RESID 21 (V): H 7.767 7.767 7.875 -0.108 RESID 22 (E): N 121.765 121.765 119.124 2.641 RESID 22 (E): CA 56.613 56.613 57.535 -0.922 RESID 22 (E): CB 29.833 29.833 29.601 0.232 RESID 22 (E): H 7.969 7.969 8.139 -0.170 RESID 23 (L): N 120.996 120.996 120.458 0.538 RESID 23 (L): CA 54.310 54.310 54.302 0.008 RESID 23 (L): CB 42.223 42.223 42.847 -0.624 RESID 23 (L): H 7.917 7.917 7.656 0.261 RESID 24 (S): N 114.702 114.702 115.267 -0.565 RESID 24 (S): CA 57.593 57.593 58.531 -0.938 RESID 24 (S): CB 64.515 64.515 63.098 1.417 RESID 24 (S): H 7.564 7.564 8.877 -1.313 RESID 25 (A): N 125.059 125.059 125.574 -0.515 RESID 25 (A): CA 55.898 55.898 56.728 -0.830 RESID 25 (A): CB 16.330 16.330 16.854 -0.524 RESID 25 (A): H 8.630 8.630 8.861 -0.231 RESID 27 (V): N 118.016 118.016 118.050 -0.034 RESID 27 (V): CA 65.826 65.826 66.138 -0.312 RESID 27 (V): CB 31.686 31.686 31.440 0.246 RESID 27 (V): H 7.294 7.294 7.528 -0.234 RESID 28 (L): N 119.933 119.933 120.401 -0.468 RESID 28 (L): CA 57.990 57.990 58.761 -0.771 RESID 28 (L): CB 41.429 41.429 41.416 0.014 RESID 28 (L): H 7.939 7.939 8.153 -0.214 RESID 29 (Q): N 117.644 117.644 118.399 -0.755 RESID 29 (Q): CA 59.367 59.367 59.402 -0.035 RESID 29 (Q): CB 28.297 28.297 28.411 -0.114 RESID 29 (Q): H 8.179 8.179 8.505 -0.326 RESID 30 (E): N 118.389 118.389 120.761 -2.372 RESID 30 (E): CA 59.128 59.128 58.885 0.243 RESID 30 (E): CB 29.038 29.038 29.155 -0.117 RESID 30 (E): H 7.752 7.752 7.741 0.011 RESID 31 (I): N 120.796 120.796 121.264 -0.468 RESID 31 (I): CA 65.509 65.509 65.391 0.118 RESID 31 (I): CB 37.775 37.775 38.040 -0.265 RESID 31 (I): H 8.131 8.131 7.972 0.159 RESID 32 (Y): N 120.550 120.550 120.638 -0.088 RESID 32 (Y): CA 61.405 61.405 62.233 -0.828 RESID 32 (Y): CB 38.358 38.358 38.389 -0.031 RESID 32 (Y): H 8.214 8.214 8.291 -0.077 RESID 33 (L): N 117.578 117.578 118.104 -0.526 RESID 33 (L): CA 57.513 57.513 57.804 -0.291 RESID 33 (L): CB 41.657 41.657 41.691 -0.034 RESID 33 (L): H 8.347 8.347 8.323 0.024 RESID 34 (S): N 114.635 114.635 114.649 -0.014 RESID 34 (S): CA 61.405 61.405 61.127 0.279 RESID 34 (S): CB 63.403 63.403 62.763 0.640 RESID 34 (S): H 7.986 7.986 8.387 -0.401 RESID 35 (G): N 110.749 110.749 110.564 0.185 RESID 35 (G): CA 46.897 46.897 46.426 0.471 RESID 35 (G): H 8.302 8.302 8.185 0.117 RESID 36 (L): N 121.632 121.632 122.452 -0.820 RESID 36 (L): CA 57.619 57.619 56.890 0.729 RESID 36 (L): CB 41.799 41.799 41.359 0.440 RESID 36 (L): H 8.194 8.194 7.225 0.969 RESID 37 (R): N 118.274 118.274 118.483 -0.209 RESID 37 (R): CA 59.049 59.049 59.373 -0.324 RESID 37 (R): CB 30.044 30.044 29.954 0.090 RESID 37 (R): H 7.934 7.934 7.403 0.531 RESID 38 (S): N 114.239 114.239 115.034 -0.795 RESID 38 (S): CA 60.531 60.531 61.491 -0.960 RESID 38 (S): CB 63.509 63.509 63.180 0.329 RESID 38 (S): H 7.913 7.913 7.616 0.297 RESID 39 (W): N 123.095 123.095 122.689 0.406 RESID 39 (W): CA 59.870 59.870 58.258 1.612 RESID 39 (W): CB 28.721 28.721 28.309 0.412 RESID 39 (W): H 8.108 8.108 8.770 -0.662 RESID 40 (K): N 119.629 119.629 119.808 -0.179 RESID 40 (K): CA 59.525 59.525 59.750 -0.225 RESID 40 (K): CB 32.109 32.109 32.140 -0.031 RESID 40 (K): H 7.938 7.938 7.895 0.043 RESID 41 (R): N 117.834 117.834 116.842 0.992 RESID 41 (R): CA 57.857 57.857 59.041 -1.184 RESID 41 (R): CB 30.203 30.203 30.177 0.025 RESID 41 (R): H 7.863 7.863 7.736 0.127 RESID 42 (H): N 115.774 115.774 117.183 -1.409 RESID 42 (H): CA 57.487 57.487 59.078 -1.591 RESID 42 (H): CB 30.786 30.786 30.088 0.698 RESID 42 (H): H 7.919 7.919 7.690 0.229 RESID 43 (L): N 120.243 120.243 120.446 -0.203 RESID 43 (L): CA 56.745 56.745 55.307 1.438 RESID 43 (L): CB 42.276 42.276 42.139 0.137 RESID 43 (L): H 8.162 8.162 8.854 -0.692 RESID 44 (S): N 114.616 114.616 116.528 -1.912 RESID 44 (S): CA 60.987 60.987 62.669 -1.682 RESID 44 (S): CB 62.768 62.768 62.898 -0.130 RESID 44 (S): H 8.033 8.033 8.200 -0.167 RESID 45 (R): N 120.757 120.757 121.565 -0.808 RESID 45 (R): CA 57.513 57.513 59.083 -1.570 RESID 45 (R): CB 29.462 29.462 29.831 -0.369 RESID 45 (R): H 7.763 7.763 8.045 -0.282 RESID 46 (F): N 118.237 118.237 114.494 3.743 RESID 46 (F): CA 59.155 59.155 60.475 -1.320 RESID 46 (F): CB 39.311 39.311 38.930 0.381 RESID 46 (F): H 7.673 7.673 8.010 -0.337 RESID 47 (W): N 118.484 118.484 122.650 -4.166 RESID 47 (W): CA 58.837 58.837 61.606 -2.769 RESID 47 (W): CB 29.833 29.833 29.489 0.344 RESID 47 (W): H 7.614 7.614 8.975 -1.361 RESID 48 (N): N 114.629 114.629 115.471 -0.842 RESID 48 (N): CA 54.124 54.124 52.680 1.444 RESID 48 (N): CB 38.887 38.887 39.139 -0.252 RESID 48 (N): H 7.811 7.811 8.130 -0.319 RESID 49 (D): N 118.029 118.029 120.333 -2.304 RESID 49 (D): CA 54.310 54.310 56.163 -1.853 RESID 49 (D): CB 40.793 40.793 41.013 -0.220 RESID 49 (D): H 7.775 7.775 7.659 0.116 N HA C CA CB H RESID 3 (E): 4.270 ----- ----- -0.490 2.442 -0.283 RESID 4 (A): 4.022 ----- ----- -0.115 -0.662 0.863 RESID 5 (H): -2.757 ----- ----- -0.267 -1.957 -0.094 RESID 6 (Q): -0.832 ----- ----- 0.651 -1.608 -0.488 RESID 7 (A): -0.728 ----- ----- 0.166 -0.668 -0.074 RESID 8 (V): -1.106 ----- ----- 0.153 -0.890 -0.105 RESID 9 (G): -2.665 ----- ----- -0.479 ----- -0.406 RESID 10 (F): -0.057 ----- ----- 0.324 -0.683 0.210 RESID 11 (R): -1.349 ----- ----- 0.335 -1.572 0.048 RESID 13 (S): -0.171 ----- ----- -2.161 0.703 -0.364 RESID 14 (L): 2.600 ----- ----- -1.345 0.080 0.395 RESID 15 (T): 3.813 ----- ----- 0.394 -1.655 0.442 RESID 16 (S): 1.768 ----- ----- 1.612 -1.757 0.188 RESID 17 (D): 0.115 ----- ----- -0.022 -0.242 -0.029 RESID 18 (G): 1.247 ----- ----- 1.010 ----- -0.049 RESID 19 (A): -2.052 ----- ----- 0.888 -0.567 -0.353 RESID 20 (E): -4.713 ----- ----- 1.091 -1.628 -0.522 RESID 21 (V): -0.748 ----- ----- -2.138 0.854 -0.108 RESID 22 (E): 2.641 ----- ----- -0.922 0.232 -0.170 RESID 23 (L): 0.538 ----- ----- 0.008 -0.624 0.261 RESID 24 (S): -0.565 ----- ----- -0.938 1.417 -1.313 RESID 25 (A): -0.515 ----- ----- -0.830 -0.524 -0.231 RESID 27 (V): -0.034 ----- ----- -0.312 0.246 -0.234 RESID 28 (L): -0.468 ----- ----- -0.771 0.014 -0.214 RESID 29 (Q): -0.755 ----- ----- -0.035 -0.114 -0.326 RESID 30 (E): -2.372 ----- ----- 0.243 -0.117 0.011 RESID 31 (I): -0.468 ----- ----- 0.118 -0.265 0.159 RESID 32 (Y): -0.088 ----- ----- -0.828 -0.031 -0.077 RESID 33 (L): -0.526 ----- ----- -0.291 -0.034 0.024 RESID 34 (S): -0.014 ----- ----- 0.279 0.640 -0.401 RESID 35 (G): 0.185 ----- ----- 0.471 ----- 0.117 RESID 36 (L): -0.820 ----- ----- 0.729 0.440 0.969 RESID 37 (R): -0.209 ----- ----- -0.324 0.090 0.531 RESID 38 (S): -0.795 ----- ----- -0.960 0.329 0.297 RESID 39 (W): 0.406 ----- ----- 1.612 0.412 -0.662 RESID 40 (K): -0.179 ----- ----- -0.225 -0.031 0.043 RESID 41 (R): 0.992 ----- ----- -1.184 0.025 0.127 RESID 42 (H): -1.409 ----- ----- -1.591 0.698 0.229 RESID 43 (L): -0.203 ----- ----- 1.438 0.137 -0.692 RESID 44 (S): -1.912 ----- ----- -1.682 -0.130 -0.167 RESID 45 (R): -0.808 ----- ----- -1.570 -0.369 -0.282 RESID 46 (F): 3.743 ----- ----- -1.320 0.381 -0.337 RESID 47 (W): -4.166 ----- ----- -2.769 0.344 -1.361 RESID 48 (N): -0.842 ----- ----- 1.444 -0.252 -0.319 RESID 49 (D): -2.304 ----- ----- -1.853 -0.220 0.116 DATA CS_STAT_INFO N RMS: 1.953 ppm Count: 46 Average Difference: 0.162 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 46 Average Difference: 0.268 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 43 Average Difference: 0.172 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 46 Average Difference: 0.096 +/- 0.438 ppm