For BMRB entry 25653: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.653 0.336 RESID 3 (C): CA 52.524 52.524 57.097 -4.573 RESID 3 (C): CB 43.609 43.609 29.062 14.547 RESID 3 (C): H 7.762 7.762 7.640 0.122 RESID 4 (A): HA 4.326 4.326 4.545 -0.219 RESID 4 (A): CA 50.194 50.194 51.562 -1.368 RESID 4 (A): CB 20.591 20.591 19.552 1.039 RESID 4 (A): H 9.027 9.027 8.731 0.296 RESID 5 (E): HA 4.026 4.026 4.391 -0.365 RESID 5 (E): CA 53.176 53.176 54.984 -1.808 RESID 5 (E): CB 29.310 29.310 30.646 -1.337 RESID 5 (E): H 7.583 7.583 8.691 -1.108 RESID 6 (E): HA 3.540 3.540 4.446 -0.906 RESID 6 (E): CA 56.986 56.986 56.339 0.647 RESID 6 (E): CB 28.177 28.177 28.978 -0.801 RESID 6 (E): H 8.031 8.031 8.522 -0.491 RESID 7 (G): CA 44.986 44.986 45.022 -0.036 RESID 7 (G): H 8.854 8.854 8.597 0.257 RESID 8 (E): HA 4.465 4.465 4.706 -0.241 RESID 8 (E): CA 52.956 52.956 54.378 -1.422 RESID 8 (E): CB 29.773 29.773 32.779 -3.006 RESID 8 (E): H 7.819 7.819 7.740 0.079 RESID 9 (S): HA 5.080 5.080 5.142 -0.062 RESID 9 (S): CA 56.778 56.778 57.900 -1.122 RESID 9 (S): CB 64.205 64.205 63.895 0.310 RESID 9 (S): H 8.284 8.284 8.576 -0.292 RESID 10 (C): HA 5.468 5.468 5.319 0.149 RESID 10 (C): CA 53.695 53.695 56.520 -2.825 RESID 10 (C): CB 45.676 45.676 26.396 19.280 RESID 10 (C): H 7.377 7.377 8.363 -0.986 RESID 11 (E): HA 3.903 3.903 4.168 -0.265 RESID 11 (E): CA 57.575 57.575 58.378 -0.803 RESID 11 (E): CB 28.668 28.668 29.398 -0.730 RESID 11 (E): H 7.544 7.544 8.422 -0.878 RESID 12 (V): HA 3.893 3.893 4.130 -0.237 RESID 12 (V): CA 61.433 61.433 62.598 -1.165 RESID 12 (V): CB 32.771 32.771 33.971 -1.200 RESID 12 (V): H 7.536 7.536 7.727 -0.191 RESID 13 (Y): HA 4.603 4.603 5.028 -0.425 RESID 13 (Y): CA 55.557 55.557 54.988 0.569 RESID 13 (Y): CB 38.917 38.917 40.402 -1.485 RESID 13 (Y): H 7.213 7.213 7.951 -0.738 RESID 14 (P): HA 4.541 4.541 4.597 -0.056 RESID 14 (P): CA 60.415 60.415 62.529 -2.114 RESID 14 (P): CB 31.595 31.595 33.138 -1.543 RESID 15 (C): HA 4.925 4.925 5.661 -0.736 RESID 15 (C): CA 54.229 54.229 58.707 -4.478 RESID 15 (C): CB 39.173 39.173 28.923 10.250 RESID 15 (C): H 8.986 8.986 8.541 0.445 RESID 16 (C): HA 4.423 4.423 4.605 -0.182 RESID 16 (C): CA 52.994 52.994 60.336 -7.342 RESID 16 (C): CB 40.662 40.662 28.332 12.330 RESID 16 (C): H 9.018 9.018 9.061 -0.043 RESID 17 (D): HA 4.218 4.218 4.625 -0.407 RESID 17 (D): CA 51.378 51.378 55.020 -3.642 RESID 17 (D): CB 37.397 37.397 40.466 -3.069 RESID 17 (D): H 9.414 9.414 8.336 1.078 RESID 18 (G): CA 43.836 43.836 45.157 -1.321 RESID 19 (L): HA 4.130 4.130 4.593 -0.463 RESID 19 (L): CA 53.875 53.875 54.400 -0.525 RESID 19 (L): CB 41.530 41.530 43.257 -1.727 RESID 19 (L): H 6.878 6.878 7.711 -0.833 RESID 20 (I): HA 4.015 4.015 4.228 -0.213 RESID 20 (I): CA 57.950 57.950 59.932 -1.982 RESID 20 (I): CB 40.182 40.182 41.140 -0.958 RESID 20 (I): H 8.102 8.102 8.412 -0.310 RESID 21 (C): HA 4.735 4.735 4.909 -0.174 RESID 21 (C): CA 53.258 53.258 58.957 -5.699 RESID 21 (C): CB 38.612 38.612 25.318 13.294 RESID 21 (C): H 8.516 8.516 8.694 -0.178 RESID 22 (Y): HA 4.404 4.404 4.636 -0.232 RESID 22 (Y): CA 56.386 56.386 56.554 -0.168 RESID 22 (Y): CB 39.225 39.225 39.096 0.129 RESID 22 (Y): H 8.859 8.859 9.421 -0.562 RESID 23 (P): HA 4.510 4.510 4.436 0.074 RESID 23 (P): CA 61.466 61.466 62.818 -1.352 RESID 23 (P): CB 27.705 27.705 29.927 -2.222 RESID 24 (T): HA 4.994 4.994 4.523 0.471 RESID 24 (T): CA 60.198 60.198 61.106 -0.908 RESID 24 (T): CB 68.850 68.850 70.848 -1.998 RESID 24 (T): H 7.959 7.959 8.181 -0.222 RESID 25 (F): HA 4.594 4.594 4.922 -0.328 RESID 25 (F): CA 53.270 53.270 55.017 -1.747 RESID 25 (F): CB 41.647 41.647 40.212 1.435 RESID 25 (F): H 8.297 8.297 8.508 -0.211 RESID 26 (P): HA 3.626 3.626 4.371 -0.745 RESID 26 (P): CA 62.856 62.856 64.269 -1.413 RESID 26 (P): CB 33.648 33.648 31.820 1.828 RESID 27 (E): HA 4.744 4.744 4.469 0.275 RESID 27 (E): CA 51.119 51.119 52.730 -1.611 RESID 27 (E): CB 28.919 28.919 30.157 -1.238 RESID 27 (E): H 7.227 7.227 8.130 -0.902 RESID 28 (P): HA 4.897 4.897 4.749 0.148 RESID 28 (P): CA 62.335 62.335 62.736 -0.401 RESID 28 (P): CB 32.209 32.209 32.586 -0.377 RESID 29 (I): HA 4.901 4.901 4.844 0.057 RESID 29 (I): CA 57.862 57.862 57.930 -0.068 RESID 29 (I): CB 42.462 42.462 41.178 1.284 RESID 29 (I): H 7.717 7.717 7.905 -0.188 RESID 30 (C): HA 5.485 5.485 5.073 0.412 RESID 30 (C): CA 54.566 54.566 58.599 -4.033 RESID 30 (C): CB 40.404 40.404 26.447 13.957 RESID 30 (C): H 8.439 8.439 8.431 0.008 RESID 31 (G): CA 44.788 44.788 44.913 -0.126 RESID 31 (G): H 9.902 9.902 9.274 0.628 N HA C CA CB H RESID 4 (A): ----- -0.219 ----- -1.368 1.039 0.296 RESID 5 (E): ----- -0.365 ----- -1.808 -1.337 -1.108 RESID 6 (E): ----- -0.906 ----- 0.647 -0.801 -0.491 RESID 7 (G): ----- ----- ----- -0.036 ----- 0.257 RESID 8 (E): ----- -0.241 ----- -1.422 -3.006 0.079 RESID 9 (S): ----- -0.062 ----- -1.122 0.310 -0.292 RESID 10 (C): ----- 0.149 ----- -2.825 19.280 -0.986 RESID 11 (E): ----- -0.265 ----- -0.803 -0.730 -0.878 RESID 12 (V): ----- -0.237 ----- -1.165 -1.200 -0.191 RESID 13 (Y): ----- -0.425 ----- 0.569 -1.485 -0.738 RESID 14 (P): ----- -0.056 ----- -2.114 -1.543 ----- RESID 15 (C): ----- -0.736 ----- -4.478 10.250 0.445 RESID 16 (C): ----- -0.182 ----- -7.342 12.330 -0.043 RESID 17 (D): ----- -0.407 ----- -3.642 -3.069 1.078 RESID 18 (G): ----- ----- ----- -1.321 ----- ----- RESID 19 (L): ----- -0.463 ----- -0.525 -1.727 -0.833 RESID 20 (I): ----- -0.213 ----- -1.982 -0.958 -0.310 RESID 21 (C): ----- -0.174 ----- -5.699 13.294 -0.178 RESID 22 (Y): ----- -0.232 ----- -0.168 0.129 -0.562 RESID 23 (P): ----- 0.074 ----- -1.352 -2.222 ----- RESID 24 (T): ----- 0.471 ----- -0.908 -1.998 -0.222 RESID 25 (F): ----- -0.328 ----- -1.747 1.435 -0.211 RESID 26 (P): ----- -0.745 ----- -1.413 1.828 ----- RESID 27 (E): ----- 0.275 ----- -1.611 -1.238 -0.902 RESID 28 (P): ----- 0.148 ----- -0.401 -0.377 ----- RESID 29 (I): ----- 0.057 ----- -0.068 1.284 -0.188 RESID 30 (C): ----- 0.412 ----- -4.033 13.957 0.008 RESID 31 (G): ----- ----- ----- -0.126 ----- 0.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 32 Average Difference: 0.123 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.606 ppm Count: 29 Average Difference: 1.822 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 6.967 ppm Count: 26 Average Difference: -2.615 +/- 6.586 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 24 Average Difference: 0.218 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.668 0.321 RESID 3 (C): CA 52.524 52.524 57.103 -4.580 RESID 3 (C): CB 43.609 43.609 29.129 14.480 RESID 3 (C): H 7.762 7.762 7.698 0.064 RESID 4 (A): HA 4.326 4.326 4.549 -0.223 RESID 4 (A): CA 50.194 50.194 51.547 -1.353 RESID 4 (A): CB 20.591 20.591 19.550 1.041 RESID 4 (A): H 9.027 9.027 8.749 0.278 RESID 5 (E): HA 4.026 4.026 4.394 -0.368 RESID 5 (E): CA 53.176 53.176 54.985 -1.809 RESID 5 (E): CB 29.310 29.310 30.650 -1.340 RESID 5 (E): H 7.583 7.583 8.692 -1.109 RESID 6 (E): HA 3.540 3.540 4.445 -0.905 RESID 6 (E): CA 56.986 56.986 56.351 0.635 RESID 6 (E): CB 28.177 28.177 28.973 -0.796 RESID 6 (E): H 8.031 8.031 8.526 -0.495 RESID 7 (G): CA 44.986 44.986 45.021 -0.035 RESID 7 (G): H 8.854 8.854 8.596 0.258 RESID 8 (E): HA 4.465 4.465 4.722 -0.257 RESID 8 (E): CA 52.956 52.956 54.377 -1.421 RESID 8 (E): CB 29.773 29.773 32.884 -3.111 RESID 8 (E): H 7.819 7.819 7.732 0.087 RESID 9 (S): HA 5.080 5.080 5.112 -0.032 RESID 9 (S): CA 56.778 56.778 57.951 -1.173 RESID 9 (S): CB 64.205 64.205 63.845 0.360 RESID 9 (S): H 8.284 8.284 8.552 -0.268 RESID 10 (C): HA 5.468 5.468 5.285 0.183 RESID 10 (C): CA 53.695 53.695 56.557 -2.862 RESID 10 (C): CB 45.676 45.676 26.360 19.317 RESID 10 (C): H 7.377 7.377 8.341 -0.964 RESID 11 (E): HA 3.903 3.903 4.206 -0.303 RESID 11 (E): CA 57.575 57.575 58.231 -0.656 RESID 11 (E): CB 28.668 28.668 29.409 -0.741 RESID 11 (E): H 7.544 7.544 8.416 -0.872 RESID 12 (V): HA 3.893 3.893 4.130 -0.237 RESID 12 (V): CA 61.433 61.433 62.995 -1.562 RESID 12 (V): CB 32.771 32.771 33.529 -0.758 RESID 12 (V): H 7.536 7.536 7.747 -0.211 RESID 13 (Y): HA 4.603 4.603 5.067 -0.464 RESID 13 (Y): CA 55.557 55.557 55.153 0.404 RESID 13 (Y): CB 38.917 38.917 40.399 -1.482 RESID 13 (Y): H 7.213 7.213 7.996 -0.783 RESID 14 (P): HA 4.541 4.541 4.597 -0.056 RESID 14 (P): CA 60.415 60.415 62.526 -2.111 RESID 14 (P): CB 31.595 31.595 33.140 -1.545 RESID 15 (C): HA 4.925 4.925 5.669 -0.744 RESID 15 (C): CA 54.229 54.229 58.715 -4.486 RESID 15 (C): CB 39.173 39.173 28.922 10.251 RESID 15 (C): H 8.986 8.986 8.543 0.443 RESID 16 (C): HA 4.423 4.423 4.589 -0.166 RESID 16 (C): CA 52.994 52.994 60.106 -7.112 RESID 16 (C): CB 40.662 40.662 28.419 12.243 RESID 16 (C): H 9.018 9.018 8.977 0.041 RESID 17 (D): HA 4.218 4.218 4.619 -0.401 RESID 17 (D): CA 51.378 51.378 55.386 -4.008 RESID 17 (D): CB 37.397 37.397 40.426 -3.029 RESID 17 (D): H 9.414 9.414 8.331 1.083 RESID 18 (G): CA 43.836 43.836 45.151 -1.315 RESID 19 (L): HA 4.130 4.130 4.593 -0.463 RESID 19 (L): CA 53.875 53.875 54.396 -0.521 RESID 19 (L): CB 41.530 41.530 43.258 -1.728 RESID 19 (L): H 6.878 6.878 7.713 -0.835 RESID 20 (I): HA 4.015 4.015 4.228 -0.213 RESID 20 (I): CA 57.950 57.950 59.935 -1.985 RESID 20 (I): CB 40.182 40.182 41.131 -0.949 RESID 20 (I): H 8.102 8.102 8.413 -0.311 RESID 21 (C): HA 4.735 4.735 4.907 -0.172 RESID 21 (C): CA 53.258 53.258 58.954 -5.696 RESID 21 (C): CB 38.612 38.612 25.321 13.291 RESID 21 (C): H 8.516 8.516 8.694 -0.178 RESID 22 (Y): HA 4.404 4.404 4.636 -0.232 RESID 22 (Y): CA 56.386 56.386 56.556 -0.170 RESID 22 (Y): CB 39.225 39.225 39.097 0.128 RESID 22 (Y): H 8.859 8.859 9.421 -0.562 RESID 23 (P): HA 4.510 4.510 4.418 0.092 RESID 23 (P): CA 61.466 61.466 62.824 -1.358 RESID 23 (P): CB 27.705 27.705 29.840 -2.135 RESID 24 (T): HA 4.994 4.994 4.582 0.412 RESID 24 (T): CA 60.198 60.198 61.235 -1.037 RESID 24 (T): CB 68.850 68.850 70.914 -2.064 RESID 24 (T): H 7.959 7.959 8.075 -0.116 RESID 25 (F): HA 4.594 4.594 4.873 -0.279 RESID 25 (F): CA 53.270 53.270 55.071 -1.801 RESID 25 (F): CB 41.647 41.647 40.175 1.472 RESID 25 (F): H 8.297 8.297 8.496 -0.199 RESID 26 (P): HA 3.626 3.626 4.371 -0.745 RESID 26 (P): CA 62.856 62.856 64.268 -1.412 RESID 26 (P): CB 33.648 33.648 31.820 1.828 RESID 27 (E): HA 4.744 4.744 4.470 0.275 RESID 27 (E): CA 51.119 51.119 52.731 -1.612 RESID 27 (E): CB 28.919 28.919 30.139 -1.220 RESID 27 (E): H 7.227 7.227 8.130 -0.903 RESID 28 (P): HA 4.897 4.897 4.752 0.145 RESID 28 (P): CA 62.335 62.335 62.742 -0.407 RESID 28 (P): CB 32.209 32.209 32.572 -0.363 RESID 29 (I): HA 4.901 4.901 4.845 0.056 RESID 29 (I): CA 57.862 57.862 57.924 -0.062 RESID 29 (I): CB 42.462 42.462 41.166 1.296 RESID 29 (I): H 7.717 7.717 7.904 -0.188 RESID 30 (C): HA 5.485 5.485 5.074 0.411 RESID 30 (C): CA 54.566 54.566 58.601 -4.035 RESID 30 (C): CB 40.404 40.404 26.449 13.955 RESID 30 (C): H 8.439 8.439 8.431 0.008 RESID 31 (G): CA 44.788 44.788 44.994 -0.206 RESID 31 (G): H 9.902 9.902 9.253 0.649 N HA C CA CB H RESID 4 (A): ----- -0.223 ----- -1.353 1.041 0.278 RESID 5 (E): ----- -0.368 ----- -1.809 -1.340 -1.109 RESID 6 (E): ----- -0.905 ----- 0.635 -0.796 -0.495 RESID 7 (G): ----- ----- ----- -0.035 ----- 0.258 RESID 8 (E): ----- -0.257 ----- -1.421 -3.111 0.087 RESID 9 (S): ----- -0.032 ----- -1.173 0.360 -0.268 RESID 10 (C): ----- 0.183 ----- -2.862 19.317 -0.964 RESID 11 (E): ----- -0.303 ----- -0.656 -0.741 -0.872 RESID 12 (V): ----- -0.237 ----- -1.562 -0.758 -0.211 RESID 13 (Y): ----- -0.464 ----- 0.404 -1.482 -0.783 RESID 14 (P): ----- -0.056 ----- -2.111 -1.545 ----- RESID 15 (C): ----- -0.744 ----- -4.486 10.251 0.443 RESID 16 (C): ----- -0.166 ----- -7.112 12.243 0.041 RESID 17 (D): ----- -0.401 ----- -4.008 -3.029 1.083 RESID 18 (G): ----- ----- ----- -1.315 ----- ----- RESID 19 (L): ----- -0.463 ----- -0.521 -1.728 -0.835 RESID 20 (I): ----- -0.213 ----- -1.985 -0.949 -0.311 RESID 21 (C): ----- -0.172 ----- -5.696 13.291 -0.178 RESID 22 (Y): ----- -0.232 ----- -0.170 0.128 -0.562 RESID 23 (P): ----- 0.092 ----- -1.358 -2.135 ----- RESID 24 (T): ----- 0.412 ----- -1.037 -2.064 -0.116 RESID 25 (F): ----- -0.279 ----- -1.801 1.472 -0.199 RESID 26 (P): ----- -0.745 ----- -1.412 1.828 ----- RESID 27 (E): ----- 0.275 ----- -1.612 -1.220 -0.903 RESID 28 (P): ----- 0.145 ----- -0.407 -0.363 ----- RESID 29 (I): ----- 0.056 ----- -0.062 1.296 -0.188 RESID 30 (C): ----- 0.411 ----- -4.035 13.955 0.008 RESID 31 (G): ----- ----- ----- -0.206 ----- 0.649 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 32 Average Difference: 0.124 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.613 ppm Count: 29 Average Difference: 1.853 +/- 1.874 ppm DATA CS_STAT_INFO CB RMS: 6.958 ppm Count: 26 Average Difference: -2.631 +/- 6.569 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 24 Average Difference: 0.212 +/- 0.544 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.655 0.334 RESID 3 (C): CA 52.524 52.524 57.122 -4.598 RESID 3 (C): CB 43.609 43.609 29.102 14.507 RESID 3 (C): H 7.762 7.762 7.673 0.089 RESID 4 (A): HA 4.326 4.326 4.546 -0.220 RESID 4 (A): CA 50.194 50.194 51.544 -1.351 RESID 4 (A): CB 20.591 20.591 19.504 1.087 RESID 4 (A): H 9.027 9.027 8.764 0.263 RESID 5 (E): HA 4.026 4.026 4.384 -0.358 RESID 5 (E): CA 53.176 53.176 55.023 -1.847 RESID 5 (E): CB 29.310 29.310 30.614 -1.304 RESID 5 (E): H 7.583 7.583 8.674 -1.091 RESID 6 (E): HA 3.540 3.540 4.452 -0.912 RESID 6 (E): CA 56.986 56.986 56.323 0.663 RESID 6 (E): CB 28.177 28.177 28.973 -0.796 RESID 6 (E): H 8.031 8.031 8.519 -0.488 RESID 7 (G): CA 44.986 44.986 45.016 -0.030 RESID 7 (G): H 8.854 8.854 8.588 0.266 RESID 8 (E): HA 4.465 4.465 4.728 -0.263 RESID 8 (E): CA 52.956 52.956 54.309 -1.353 RESID 8 (E): CB 29.773 29.773 32.762 -2.989 RESID 8 (E): H 7.819 7.819 7.731 0.088 RESID 9 (S): HA 5.080 5.080 5.100 -0.020 RESID 9 (S): CA 56.778 56.778 58.027 -1.249 RESID 9 (S): CB 64.205 64.205 63.660 0.545 RESID 9 (S): H 8.284 8.284 8.563 -0.279 RESID 10 (C): HA 5.468 5.468 5.355 0.113 RESID 10 (C): CA 53.695 53.695 56.681 -2.986 RESID 10 (C): CB 45.676 45.676 26.210 19.466 RESID 10 (C): H 7.377 7.377 8.312 -0.935 RESID 11 (E): HA 3.903 3.903 4.217 -0.314 RESID 11 (E): CA 57.575 57.575 58.249 -0.674 RESID 11 (E): CB 28.668 28.668 29.183 -0.515 RESID 11 (E): H 7.544 7.544 8.398 -0.854 RESID 12 (V): HA 3.893 3.893 4.147 -0.254 RESID 12 (V): CA 61.433 61.433 62.982 -1.549 RESID 12 (V): CB 32.771 32.771 33.693 -0.922 RESID 12 (V): H 7.536 7.536 7.740 -0.204 RESID 13 (Y): HA 4.603 4.603 5.042 -0.439 RESID 13 (Y): CA 55.557 55.557 55.306 0.251 RESID 13 (Y): CB 38.917 38.917 40.592 -1.675 RESID 13 (Y): H 7.213 7.213 7.965 -0.752 RESID 14 (P): HA 4.541 4.541 4.593 -0.052 RESID 14 (P): CA 60.415 60.415 62.553 -2.138 RESID 14 (P): CB 31.595 31.595 33.121 -1.526 RESID 15 (C): HA 4.925 4.925 5.636 -0.711 RESID 15 (C): CA 54.229 54.229 58.849 -4.620 RESID 15 (C): CB 39.173 39.173 28.763 10.410 RESID 15 (C): H 8.986 8.986 8.562 0.424 RESID 16 (C): HA 4.423 4.423 4.588 -0.165 RESID 16 (C): CA 52.994 52.994 60.112 -7.119 RESID 16 (C): CB 40.662 40.662 28.419 12.243 RESID 16 (C): H 9.018 9.018 8.988 0.030 RESID 17 (D): HA 4.218 4.218 4.620 -0.402 RESID 17 (D): CA 51.378 51.378 55.367 -3.989 RESID 17 (D): CB 37.397 37.397 40.418 -3.021 RESID 17 (D): H 9.414 9.414 8.327 1.087 RESID 18 (G): CA 43.836 43.836 45.162 -1.326 RESID 19 (L): HA 4.130 4.130 4.590 -0.460 RESID 19 (L): CA 53.875 53.875 54.374 -0.499 RESID 19 (L): CB 41.530 41.530 43.266 -1.736 RESID 19 (L): H 6.878 6.878 7.715 -0.837 RESID 20 (I): HA 4.015 4.015 4.226 -0.211 RESID 20 (I): CA 57.950 57.950 59.960 -2.010 RESID 20 (I): CB 40.182 40.182 41.080 -0.898 RESID 20 (I): H 8.102 8.102 8.424 -0.322 RESID 21 (C): HA 4.735 4.735 4.910 -0.175 RESID 21 (C): CA 53.258 53.258 58.956 -5.698 RESID 21 (C): CB 38.612 38.612 25.337 13.275 RESID 21 (C): H 8.516 8.516 8.688 -0.172 RESID 22 (Y): HA 4.404 4.404 4.644 -0.240 RESID 22 (Y): CA 56.386 56.386 56.526 -0.140 RESID 22 (Y): CB 39.225 39.225 39.124 0.101 RESID 22 (Y): H 8.859 8.859 9.429 -0.570 RESID 23 (P): HA 4.510 4.510 4.429 0.081 RESID 23 (P): CA 61.466 61.466 63.019 -1.552 RESID 23 (P): CB 27.705 27.705 29.531 -1.826 RESID 24 (T): HA 4.994 4.994 4.561 0.433 RESID 24 (T): CA 60.198 60.198 60.909 -0.711 RESID 24 (T): CB 68.850 68.850 70.908 -2.058 RESID 24 (T): H 7.959 7.959 8.077 -0.118 RESID 25 (F): HA 4.594 4.594 4.917 -0.323 RESID 25 (F): CA 53.270 53.270 54.966 -1.696 RESID 25 (F): CB 41.647 41.647 40.179 1.468 RESID 25 (F): H 8.297 8.297 8.584 -0.287 RESID 26 (P): HA 3.626 3.626 4.363 -0.737 RESID 26 (P): CA 62.856 62.856 64.279 -1.423 RESID 26 (P): CB 33.648 33.648 31.813 1.835 RESID 27 (E): HA 4.744 4.744 4.390 0.354 RESID 27 (E): CA 51.119 51.119 52.931 -1.812 RESID 27 (E): CB 28.919 28.919 30.130 -1.211 RESID 27 (E): H 7.227 7.227 8.036 -0.809 RESID 28 (P): HA 4.897 4.897 4.687 0.210 RESID 28 (P): CA 62.335 62.335 62.650 -0.315 RESID 28 (P): CB 32.209 32.209 32.548 -0.339 RESID 29 (I): HA 4.901 4.901 4.832 0.069 RESID 29 (I): CA 57.862 57.862 57.907 -0.045 RESID 29 (I): CB 42.462 42.462 41.109 1.353 RESID 29 (I): H 7.717 7.717 7.906 -0.189 RESID 30 (C): HA 5.485 5.485 5.087 0.398 RESID 30 (C): CA 54.566 54.566 58.573 -4.007 RESID 30 (C): CB 40.404 40.404 26.486 13.918 RESID 30 (C): H 8.439 8.439 8.430 0.009 RESID 31 (G): CA 44.788 44.788 45.020 -0.232 RESID 31 (G): H 9.902 9.902 9.255 0.647 N HA C CA CB H RESID 4 (A): ----- -0.220 ----- -1.351 1.087 0.263 RESID 5 (E): ----- -0.358 ----- -1.847 -1.304 -1.091 RESID 6 (E): ----- -0.912 ----- 0.663 -0.796 -0.488 RESID 7 (G): ----- ----- ----- -0.030 ----- 0.266 RESID 8 (E): ----- -0.263 ----- -1.353 -2.989 0.088 RESID 9 (S): ----- -0.020 ----- -1.249 0.545 -0.279 RESID 10 (C): ----- 0.113 ----- -2.986 19.466 -0.935 RESID 11 (E): ----- -0.314 ----- -0.674 -0.515 -0.854 RESID 12 (V): ----- -0.254 ----- -1.549 -0.922 -0.204 RESID 13 (Y): ----- -0.439 ----- 0.251 -1.675 -0.752 RESID 14 (P): ----- -0.052 ----- -2.138 -1.526 ----- RESID 15 (C): ----- -0.711 ----- -4.620 10.410 0.424 RESID 16 (C): ----- -0.165 ----- -7.119 12.243 0.030 RESID 17 (D): ----- -0.402 ----- -3.989 -3.021 1.087 RESID 18 (G): ----- ----- ----- -1.326 ----- ----- RESID 19 (L): ----- -0.460 ----- -0.499 -1.736 -0.837 RESID 20 (I): ----- -0.211 ----- -2.010 -0.898 -0.322 RESID 21 (C): ----- -0.175 ----- -5.698 13.275 -0.172 RESID 22 (Y): ----- -0.240 ----- -0.140 0.101 -0.570 RESID 23 (P): ----- 0.081 ----- -1.552 -1.826 ----- RESID 24 (T): ----- 0.433 ----- -0.711 -2.058 -0.118 RESID 25 (F): ----- -0.323 ----- -1.696 1.468 -0.287 RESID 26 (P): ----- -0.737 ----- -1.423 1.835 ----- RESID 27 (E): ----- 0.354 ----- -1.812 -1.211 -0.809 RESID 28 (P): ----- 0.210 ----- -0.315 -0.339 ----- RESID 29 (I): ----- 0.069 ----- -0.045 1.353 -0.189 RESID 30 (C): ----- 0.398 ----- -4.007 13.918 0.009 RESID 31 (G): ----- ----- ----- -0.232 ----- 0.647 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 32 Average Difference: 0.120 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.629 ppm Count: 29 Average Difference: 1.864 +/- 1.886 ppm DATA CS_STAT_INFO CB RMS: 6.978 ppm Count: 26 Average Difference: -2.669 +/- 6.575 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 24 Average Difference: 0.209 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.645 0.344 RESID 3 (C): CA 52.524 52.524 57.070 -4.546 RESID 3 (C): CB 43.609 43.609 29.056 14.553 RESID 3 (C): H 7.762 7.762 7.593 0.169 RESID 4 (A): HA 4.326 4.326 4.554 -0.228 RESID 4 (A): CA 50.194 50.194 51.518 -1.324 RESID 4 (A): CB 20.591 20.591 19.526 1.065 RESID 4 (A): H 9.027 9.027 8.775 0.252 RESID 5 (E): HA 4.026 4.026 4.389 -0.363 RESID 5 (E): CA 53.176 53.176 54.997 -1.821 RESID 5 (E): CB 29.310 29.310 30.640 -1.330 RESID 5 (E): H 7.583 7.583 8.676 -1.093 RESID 6 (E): HA 3.540 3.540 4.452 -0.912 RESID 6 (E): CA 56.986 56.986 56.324 0.662 RESID 6 (E): CB 28.177 28.177 28.966 -0.789 RESID 6 (E): H 8.031 8.031 8.521 -0.490 RESID 7 (G): CA 44.986 44.986 45.012 -0.026 RESID 7 (G): H 8.854 8.854 8.581 0.273 RESID 8 (E): HA 4.465 4.465 4.806 -0.341 RESID 8 (E): CA 52.956 52.956 54.395 -1.439 RESID 8 (E): CB 29.773 29.773 33.416 -3.643 RESID 8 (E): H 7.819 7.819 7.641 0.178 RESID 9 (S): HA 5.080 5.080 5.148 -0.068 RESID 9 (S): CA 56.778 56.778 57.727 -0.949 RESID 9 (S): CB 64.205 64.205 63.770 0.435 RESID 9 (S): H 8.284 8.284 8.620 -0.336 RESID 10 (C): HA 5.468 5.468 5.402 0.066 RESID 10 (C): CA 53.695 53.695 56.588 -2.893 RESID 10 (C): CB 45.676 45.676 26.181 19.495 RESID 10 (C): H 7.377 7.377 8.394 -1.017 RESID 11 (E): HA 3.903 3.903 4.187 -0.284 RESID 11 (E): CA 57.575 57.575 58.423 -0.848 RESID 11 (E): CB 28.668 28.668 29.184 -0.516 RESID 11 (E): H 7.544 7.544 8.420 -0.876 RESID 12 (V): HA 3.893 3.893 4.164 -0.271 RESID 12 (V): CA 61.433 61.433 62.529 -1.096 RESID 12 (V): CB 32.771 32.771 34.139 -1.368 RESID 12 (V): H 7.536 7.536 7.723 -0.187 RESID 13 (Y): HA 4.603 4.603 5.001 -0.398 RESID 13 (Y): CA 55.557 55.557 55.139 0.418 RESID 13 (Y): CB 38.917 38.917 40.548 -1.631 RESID 13 (Y): H 7.213 7.213 7.933 -0.720 RESID 14 (P): HA 4.541 4.541 4.593 -0.052 RESID 14 (P): CA 60.415 60.415 62.558 -2.143 RESID 14 (P): CB 31.595 31.595 33.111 -1.516 RESID 15 (C): HA 4.925 4.925 5.649 -0.724 RESID 15 (C): CA 54.229 54.229 58.847 -4.618 RESID 15 (C): CB 39.173 39.173 28.768 10.405 RESID 15 (C): H 8.986 8.986 8.566 0.420 RESID 16 (C): HA 4.423 4.423 4.583 -0.160 RESID 16 (C): CA 52.994 52.994 60.147 -7.152 RESID 16 (C): CB 40.662 40.662 28.392 12.270 RESID 16 (C): H 9.018 9.018 9.000 0.018 RESID 17 (D): HA 4.218 4.218 4.617 -0.399 RESID 17 (D): CA 51.378 51.378 55.366 -3.988 RESID 17 (D): CB 37.397 37.397 40.437 -3.040 RESID 17 (D): H 9.414 9.414 8.327 1.087 RESID 18 (G): CA 43.836 43.836 45.150 -1.314 RESID 19 (L): HA 4.130 4.130 4.545 -0.415 RESID 19 (L): CA 53.875 53.875 54.413 -0.538 RESID 19 (L): CB 41.530 41.530 43.129 -1.599 RESID 19 (L): H 6.878 6.878 7.719 -0.841 RESID 20 (I): HA 4.015 4.015 4.221 -0.206 RESID 20 (I): CA 57.950 57.950 60.197 -2.247 RESID 20 (I): CB 40.182 40.182 40.990 -0.808 RESID 20 (I): H 8.102 8.102 8.416 -0.314 RESID 21 (C): HA 4.735 4.735 4.952 -0.216 RESID 21 (C): CA 53.258 53.258 58.773 -5.515 RESID 21 (C): CB 38.612 38.612 25.437 13.175 RESID 21 (C): H 8.516 8.516 8.678 -0.162 RESID 22 (Y): HA 4.404 4.404 4.645 -0.241 RESID 22 (Y): CA 56.386 56.386 56.520 -0.134 RESID 22 (Y): CB 39.225 39.225 39.144 0.081 RESID 22 (Y): H 8.859 8.859 9.419 -0.560 RESID 23 (P): HA 4.510 4.510 4.421 0.089 RESID 23 (P): CA 61.466 61.466 62.815 -1.349 RESID 23 (P): CB 27.705 27.705 29.855 -2.150 RESID 24 (T): HA 4.994 4.994 4.586 0.408 RESID 24 (T): CA 60.198 60.198 61.218 -1.020 RESID 24 (T): CB 68.850 68.850 70.935 -2.085 RESID 24 (T): H 7.959 7.959 8.069 -0.110 RESID 25 (F): HA 4.594 4.594 4.869 -0.275 RESID 25 (F): CA 53.270 53.270 55.136 -1.866 RESID 25 (F): CB 41.647 41.647 40.095 1.552 RESID 25 (F): H 8.297 8.297 8.505 -0.208 RESID 26 (P): HA 3.626 3.626 4.379 -0.753 RESID 26 (P): CA 62.856 62.856 64.037 -1.181 RESID 26 (P): CB 33.648 33.648 31.877 1.771 RESID 27 (E): HA 4.744 4.744 4.493 0.251 RESID 27 (E): CA 51.119 51.119 52.731 -1.612 RESID 27 (E): CB 28.919 28.919 30.408 -1.489 RESID 27 (E): H 7.227 7.227 8.026 -0.799 RESID 28 (P): HA 4.897 4.897 4.747 0.150 RESID 28 (P): CA 62.335 62.335 62.761 -0.426 RESID 28 (P): CB 32.209 32.209 32.479 -0.270 RESID 29 (I): HA 4.901 4.901 4.823 0.078 RESID 29 (I): CA 57.862 57.862 57.916 -0.054 RESID 29 (I): CB 42.462 42.462 41.107 1.355 RESID 29 (I): H 7.717 7.717 7.908 -0.191 RESID 30 (C): HA 5.485 5.485 5.191 0.294 RESID 30 (C): CA 54.566 54.566 58.500 -3.934 RESID 30 (C): CB 40.404 40.404 26.570 13.835 RESID 30 (C): H 8.439 8.439 8.457 -0.018 RESID 31 (G): CA 44.788 44.788 45.071 -0.283 RESID 31 (G): H 9.902 9.902 9.291 0.611 N HA C CA CB H RESID 4 (A): ----- -0.228 ----- -1.324 1.065 0.252 RESID 5 (E): ----- -0.363 ----- -1.821 -1.330 -1.093 RESID 6 (E): ----- -0.912 ----- 0.662 -0.789 -0.490 RESID 7 (G): ----- ----- ----- -0.026 ----- 0.273 RESID 8 (E): ----- -0.341 ----- -1.439 -3.643 0.178 RESID 9 (S): ----- -0.068 ----- -0.949 0.435 -0.336 RESID 10 (C): ----- 0.066 ----- -2.893 19.495 -1.017 RESID 11 (E): ----- -0.284 ----- -0.848 -0.516 -0.876 RESID 12 (V): ----- -0.271 ----- -1.096 -1.368 -0.187 RESID 13 (Y): ----- -0.398 ----- 0.418 -1.631 -0.720 RESID 14 (P): ----- -0.052 ----- -2.143 -1.516 ----- RESID 15 (C): ----- -0.724 ----- -4.618 10.405 0.420 RESID 16 (C): ----- -0.160 ----- -7.152 12.270 0.018 RESID 17 (D): ----- -0.399 ----- -3.988 -3.040 1.087 RESID 18 (G): ----- ----- ----- -1.314 ----- ----- RESID 19 (L): ----- -0.415 ----- -0.538 -1.599 -0.841 RESID 20 (I): ----- -0.206 ----- -2.247 -0.808 -0.314 RESID 21 (C): ----- -0.216 ----- -5.515 13.175 -0.162 RESID 22 (Y): ----- -0.241 ----- -0.134 0.081 -0.560 RESID 23 (P): ----- 0.089 ----- -1.349 -2.150 ----- RESID 24 (T): ----- 0.408 ----- -1.020 -2.085 -0.110 RESID 25 (F): ----- -0.275 ----- -1.866 1.552 -0.208 RESID 26 (P): ----- -0.753 ----- -1.181 1.771 ----- RESID 27 (E): ----- 0.251 ----- -1.612 -1.489 -0.799 RESID 28 (P): ----- 0.150 ----- -0.426 -0.270 ----- RESID 29 (I): ----- 0.078 ----- -0.054 1.355 -0.191 RESID 30 (C): ----- 0.294 ----- -3.934 13.835 -0.018 RESID 31 (G): ----- ----- ----- -0.283 ----- 0.611 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 32 Average Difference: 0.131 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.601 ppm Count: 29 Average Difference: 1.836 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 6.991 ppm Count: 26 Average Difference: -2.606 +/- 6.616 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 24 Average Difference: 0.205 +/- 0.540 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.650 0.339 RESID 3 (C): CA 52.524 52.524 57.092 -4.568 RESID 3 (C): CB 43.609 43.609 29.181 14.428 RESID 3 (C): H 7.762 7.762 7.689 0.073 RESID 4 (A): HA 4.326 4.326 4.736 -0.410 RESID 4 (A): CA 50.194 50.194 51.226 -1.032 RESID 4 (A): CB 20.591 20.591 19.664 0.927 RESID 4 (A): H 9.027 9.027 8.844 0.183 RESID 5 (E): HA 4.026 4.026 4.457 -0.431 RESID 5 (E): CA 53.176 53.176 54.891 -1.715 RESID 5 (E): CB 29.310 29.310 30.803 -1.493 RESID 5 (E): H 7.583 7.583 9.246 -1.663 RESID 6 (E): HA 3.540 3.540 4.446 -0.906 RESID 6 (E): CA 56.986 56.986 56.384 0.602 RESID 6 (E): CB 28.177 28.177 28.671 -0.494 RESID 6 (E): H 8.031 8.031 8.532 -0.501 RESID 7 (G): CA 44.986 44.986 44.722 0.264 RESID 7 (G): H 8.854 8.854 8.540 0.314 RESID 8 (E): HA 4.465 4.465 4.750 -0.285 RESID 8 (E): CA 52.956 52.956 54.377 -1.421 RESID 8 (E): CB 29.773 29.773 32.791 -3.018 RESID 8 (E): H 7.819 7.819 7.725 0.094 RESID 9 (S): HA 5.080 5.080 5.168 -0.088 RESID 9 (S): CA 56.778 56.778 57.741 -0.963 RESID 9 (S): CB 64.205 64.205 63.807 0.398 RESID 9 (S): H 8.284 8.284 8.664 -0.380 RESID 10 (C): HA 5.468 5.468 5.427 0.041 RESID 10 (C): CA 53.695 53.695 56.725 -3.030 RESID 10 (C): CB 45.676 45.676 26.020 19.656 RESID 10 (C): H 7.377 7.377 8.329 -0.952 RESID 11 (E): HA 3.903 3.903 4.262 -0.359 RESID 11 (E): CA 57.575 57.575 58.043 -0.468 RESID 11 (E): CB 28.668 28.668 29.286 -0.618 RESID 11 (E): H 7.544 7.544 8.384 -0.840 RESID 12 (V): HA 3.893 3.893 4.165 -0.273 RESID 12 (V): CA 61.433 61.433 63.067 -1.634 RESID 12 (V): CB 32.771 32.771 33.932 -1.161 RESID 12 (V): H 7.536 7.536 7.727 -0.191 RESID 13 (Y): HA 4.603 4.603 5.054 -0.451 RESID 13 (Y): CA 55.557 55.557 55.371 0.186 RESID 13 (Y): CB 38.917 38.917 40.480 -1.563 RESID 13 (Y): H 7.213 7.213 7.957 -0.744 RESID 14 (P): HA 4.541 4.541 4.553 -0.012 RESID 14 (P): CA 60.415 60.415 62.690 -2.275 RESID 14 (P): CB 31.595 31.595 33.150 -1.555 RESID 15 (C): HA 4.925 4.925 5.662 -0.737 RESID 15 (C): CA 54.229 54.229 58.806 -4.577 RESID 15 (C): CB 39.173 39.173 28.790 10.383 RESID 15 (C): H 8.986 8.986 8.568 0.418 RESID 16 (C): HA 4.423 4.423 4.586 -0.163 RESID 16 (C): CA 52.994 52.994 60.212 -7.218 RESID 16 (C): CB 40.662 40.662 28.394 12.268 RESID 16 (C): H 9.018 9.018 9.003 0.015 RESID 17 (D): HA 4.218 4.218 4.629 -0.411 RESID 17 (D): CA 51.378 51.378 55.300 -3.922 RESID 17 (D): CB 37.397 37.397 40.454 -3.057 RESID 17 (D): H 9.414 9.414 8.323 1.091 RESID 18 (G): CA 43.836 43.836 45.163 -1.327 RESID 19 (L): HA 4.130 4.130 4.540 -0.410 RESID 19 (L): CA 53.875 53.875 54.387 -0.512 RESID 19 (L): CB 41.530 41.530 43.130 -1.600 RESID 19 (L): H 6.878 6.878 7.730 -0.852 RESID 20 (I): HA 4.015 4.015 4.216 -0.201 RESID 20 (I): CA 57.950 57.950 60.234 -2.284 RESID 20 (I): CB 40.182 40.182 40.904 -0.722 RESID 20 (I): H 8.102 8.102 8.361 -0.259 RESID 21 (C): HA 4.735 4.735 4.955 -0.220 RESID 21 (C): CA 53.258 53.258 58.761 -5.503 RESID 21 (C): CB 38.612 38.612 25.461 13.151 RESID 21 (C): H 8.516 8.516 8.671 -0.155 RESID 22 (Y): HA 4.404 4.404 4.649 -0.245 RESID 22 (Y): CA 56.386 56.386 56.508 -0.122 RESID 22 (Y): CB 39.225 39.225 39.161 0.063 RESID 22 (Y): H 8.859 8.859 9.425 -0.566 RESID 23 (P): HA 4.510 4.510 4.506 0.004 RESID 23 (P): CA 61.466 61.466 62.849 -1.383 RESID 23 (P): CB 27.705 27.705 30.233 -2.527 RESID 24 (T): HA 4.994 4.994 4.526 0.468 RESID 24 (T): CA 60.198 60.198 61.072 -0.874 RESID 24 (T): CB 68.850 68.850 70.869 -2.019 RESID 24 (T): H 7.959 7.959 8.172 -0.213 RESID 25 (F): HA 4.594 4.594 4.915 -0.321 RESID 25 (F): CA 53.270 53.270 55.083 -1.813 RESID 25 (F): CB 41.647 41.647 40.143 1.504 RESID 25 (F): H 8.297 8.297 8.513 -0.216 RESID 26 (P): HA 3.626 3.626 4.378 -0.752 RESID 26 (P): CA 62.856 62.856 64.037 -1.181 RESID 26 (P): CB 33.648 33.648 31.875 1.773 RESID 27 (E): HA 4.744 4.744 4.401 0.343 RESID 27 (E): CA 51.119 51.119 52.928 -1.809 RESID 27 (E): CB 28.919 28.919 30.404 -1.486 RESID 27 (E): H 7.227 7.227 7.945 -0.718 RESID 28 (P): HA 4.897 4.897 4.671 0.226 RESID 28 (P): CA 62.335 62.335 62.650 -0.315 RESID 28 (P): CB 32.209 32.209 32.524 -0.315 RESID 29 (I): HA 4.901 4.901 4.893 0.008 RESID 29 (I): CA 57.862 57.862 57.830 0.032 RESID 29 (I): CB 42.462 42.462 41.136 1.326 RESID 29 (I): H 7.717 7.717 7.886 -0.169 RESID 30 (C): HA 5.485 5.485 5.192 0.293 RESID 30 (C): CA 54.566 54.566 58.485 -3.919 RESID 30 (C): CB 40.404 40.404 26.598 13.806 RESID 30 (C): H 8.439 8.439 8.485 -0.046 RESID 31 (G): CA 44.788 44.788 45.096 -0.308 RESID 31 (G): H 9.902 9.902 9.293 0.609 N HA C CA CB H RESID 4 (A): ----- -0.410 ----- -1.032 0.927 0.183 RESID 5 (E): ----- -0.431 ----- -1.715 -1.493 -1.663 RESID 6 (E): ----- -0.906 ----- 0.602 -0.494 -0.501 RESID 7 (G): ----- ----- ----- 0.264 ----- 0.314 RESID 8 (E): ----- -0.285 ----- -1.421 -3.018 0.094 RESID 9 (S): ----- -0.088 ----- -0.963 0.398 -0.380 RESID 10 (C): ----- 0.041 ----- -3.030 19.656 -0.952 RESID 11 (E): ----- -0.359 ----- -0.468 -0.618 -0.840 RESID 12 (V): ----- -0.273 ----- -1.634 -1.161 -0.191 RESID 13 (Y): ----- -0.451 ----- 0.186 -1.563 -0.744 RESID 14 (P): ----- -0.012 ----- -2.275 -1.555 ----- RESID 15 (C): ----- -0.737 ----- -4.577 10.383 0.418 RESID 16 (C): ----- -0.163 ----- -7.218 12.268 0.015 RESID 17 (D): ----- -0.411 ----- -3.922 -3.057 1.091 RESID 18 (G): ----- ----- ----- -1.327 ----- ----- RESID 19 (L): ----- -0.410 ----- -0.512 -1.600 -0.852 RESID 20 (I): ----- -0.201 ----- -2.284 -0.722 -0.259 RESID 21 (C): ----- -0.220 ----- -5.503 13.151 -0.155 RESID 22 (Y): ----- -0.245 ----- -0.122 0.063 -0.566 RESID 23 (P): ----- 0.004 ----- -1.383 -2.527 ----- RESID 24 (T): ----- 0.468 ----- -0.874 -2.019 -0.213 RESID 25 (F): ----- -0.321 ----- -1.813 1.504 -0.216 RESID 26 (P): ----- -0.752 ----- -1.181 1.773 ----- RESID 27 (E): ----- 0.343 ----- -1.809 -1.486 -0.718 RESID 28 (P): ----- 0.226 ----- -0.315 -0.315 ----- RESID 29 (I): ----- 0.008 ----- 0.032 1.326 -0.169 RESID 30 (C): ----- 0.293 ----- -3.919 13.806 -0.046 RESID 31 (G): ----- ----- ----- -0.308 ----- 0.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 32 Average Difference: 0.142 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.611 ppm Count: 29 Average Difference: 1.831 +/- 1.894 ppm DATA CS_STAT_INFO CB RMS: 6.983 ppm Count: 26 Average Difference: -2.618 +/- 6.602 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 24 Average Difference: 0.236 +/- 0.578 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.674 0.315 RESID 3 (C): CA 52.524 52.524 57.305 -4.781 RESID 3 (C): CB 43.609 43.609 28.856 14.753 RESID 3 (C): H 7.762 7.762 7.722 0.040 RESID 4 (A): HA 4.326 4.326 4.554 -0.228 RESID 4 (A): CA 50.194 50.194 51.510 -1.316 RESID 4 (A): CB 20.591 20.591 19.481 1.110 RESID 4 (A): H 9.027 9.027 8.776 0.251 RESID 5 (E): HA 4.026 4.026 4.377 -0.351 RESID 5 (E): CA 53.176 53.176 55.044 -1.867 RESID 5 (E): CB 29.310 29.310 30.587 -1.277 RESID 5 (E): H 7.583 7.583 8.663 -1.080 RESID 6 (E): HA 3.540 3.540 4.465 -0.925 RESID 6 (E): CA 56.986 56.986 56.304 0.682 RESID 6 (E): CB 28.177 28.177 28.984 -0.807 RESID 6 (E): H 8.031 8.031 8.515 -0.484 RESID 7 (G): CA 44.986 44.986 45.012 -0.026 RESID 7 (G): H 8.854 8.854 8.584 0.270 RESID 8 (E): HA 4.465 4.465 4.701 -0.236 RESID 8 (E): CA 52.956 52.956 54.371 -1.415 RESID 8 (E): CB 29.773 29.773 32.704 -2.931 RESID 8 (E): H 7.819 7.819 7.733 0.086 RESID 9 (S): HA 5.080 5.080 5.152 -0.072 RESID 9 (S): CA 56.778 56.778 57.905 -1.127 RESID 9 (S): CB 64.205 64.205 63.768 0.437 RESID 9 (S): H 8.284 8.284 8.587 -0.303 RESID 10 (C): HA 5.468 5.468 5.399 0.069 RESID 10 (C): CA 53.695 53.695 56.593 -2.898 RESID 10 (C): CB 45.676 45.676 26.185 19.491 RESID 10 (C): H 7.377 7.377 8.392 -1.015 RESID 11 (E): HA 3.903 3.903 4.198 -0.295 RESID 11 (E): CA 57.575 57.575 58.276 -0.701 RESID 11 (E): CB 28.668 28.668 29.048 -0.380 RESID 11 (E): H 7.544 7.544 8.476 -0.932 RESID 12 (V): HA 3.893 3.893 4.140 -0.247 RESID 12 (V): CA 61.433 61.433 62.898 -1.464 RESID 12 (V): CB 32.771 32.771 33.784 -1.013 RESID 12 (V): H 7.536 7.536 7.703 -0.167 RESID 13 (Y): HA 4.603 4.603 5.024 -0.421 RESID 13 (Y): CA 55.557 55.557 55.008 0.549 RESID 13 (Y): CB 38.917 38.917 40.447 -1.530 RESID 13 (Y): H 7.213 7.213 7.924 -0.711 RESID 14 (P): HA 4.541 4.541 4.594 -0.053 RESID 14 (P): CA 60.415 60.415 62.555 -2.140 RESID 14 (P): CB 31.595 31.595 33.117 -1.522 RESID 15 (C): HA 4.925 4.925 5.662 -0.737 RESID 15 (C): CA 54.229 54.229 58.833 -4.604 RESID 15 (C): CB 39.173 39.173 28.777 10.396 RESID 15 (C): H 8.986 8.986 8.566 0.420 RESID 16 (C): HA 4.423 4.423 4.594 -0.171 RESID 16 (C): CA 52.994 52.994 60.161 -7.167 RESID 16 (C): CB 40.662 40.662 28.411 12.251 RESID 16 (C): H 9.018 9.018 9.006 0.012 RESID 17 (D): HA 4.218 4.218 4.623 -0.405 RESID 17 (D): CA 51.378 51.378 55.355 -3.977 RESID 17 (D): CB 37.397 37.397 40.434 -3.037 RESID 17 (D): H 9.414 9.414 8.323 1.091 RESID 18 (G): CA 43.836 43.836 45.158 -1.323 RESID 19 (L): HA 4.130 4.130 4.544 -0.414 RESID 19 (L): CA 53.875 53.875 54.410 -0.535 RESID 19 (L): CB 41.530 41.530 43.128 -1.598 RESID 19 (L): H 6.878 6.878 7.718 -0.840 RESID 20 (I): HA 4.015 4.015 4.220 -0.205 RESID 20 (I): CA 57.950 57.950 60.189 -2.239 RESID 20 (I): CB 40.182 40.182 40.987 -0.805 RESID 20 (I): H 8.102 8.102 8.419 -0.317 RESID 21 (C): HA 4.735 4.735 4.930 -0.195 RESID 21 (C): CA 53.258 53.258 58.788 -5.530 RESID 21 (C): CB 38.612 38.612 25.420 13.192 RESID 21 (C): H 8.516 8.516 8.679 -0.163 RESID 22 (Y): HA 4.404 4.404 4.650 -0.246 RESID 22 (Y): CA 56.386 56.386 56.499 -0.113 RESID 22 (Y): CB 39.225 39.225 39.146 0.079 RESID 22 (Y): H 8.859 8.859 9.412 -0.553 RESID 23 (P): HA 4.510 4.510 4.442 0.068 RESID 23 (P): CA 61.466 61.466 62.803 -1.337 RESID 23 (P): CB 27.705 27.705 29.954 -2.249 RESID 24 (T): HA 4.994 4.994 4.526 0.468 RESID 24 (T): CA 60.198 60.198 61.063 -0.865 RESID 24 (T): CB 68.850 68.850 70.871 -2.021 RESID 24 (T): H 7.959 7.959 8.177 -0.218 RESID 25 (F): HA 4.594 4.594 4.919 -0.325 RESID 25 (F): CA 53.270 53.270 55.004 -1.734 RESID 25 (F): CB 41.647 41.647 40.248 1.399 RESID 25 (F): H 8.297 8.297 8.500 -0.203 RESID 26 (P): HA 3.626 3.626 4.365 -0.739 RESID 26 (P): CA 62.856 62.856 64.278 -1.422 RESID 26 (P): CB 33.648 33.648 31.817 1.831 RESID 27 (E): HA 4.744 4.744 4.485 0.259 RESID 27 (E): CA 51.119 51.119 52.697 -1.578 RESID 27 (E): CB 28.919 28.919 30.235 -1.316 RESID 27 (E): H 7.227 7.227 8.097 -0.870 RESID 28 (P): HA 4.897 4.897 4.739 0.159 RESID 28 (P): CA 62.335 62.335 62.834 -0.499 RESID 28 (P): CB 32.209 32.209 32.577 -0.368 RESID 29 (I): HA 4.901 4.901 4.859 0.042 RESID 29 (I): CA 57.862 57.862 57.851 0.011 RESID 29 (I): CB 42.462 42.462 41.104 1.358 RESID 29 (I): H 7.717 7.717 7.887 -0.170 RESID 30 (C): HA 5.485 5.485 5.183 0.302 RESID 30 (C): CA 54.566 54.566 58.533 -3.967 RESID 30 (C): CB 40.404 40.404 26.536 13.868 RESID 30 (C): H 8.439 8.439 8.446 -0.007 RESID 31 (G): CA 44.788 44.788 45.224 -0.436 RESID 31 (G): H 9.902 9.902 9.328 0.574 N HA C CA CB H RESID 4 (A): ----- -0.228 ----- -1.316 1.110 0.251 RESID 5 (E): ----- -0.351 ----- -1.867 -1.277 -1.080 RESID 6 (E): ----- -0.925 ----- 0.682 -0.807 -0.484 RESID 7 (G): ----- ----- ----- -0.026 ----- 0.270 RESID 8 (E): ----- -0.236 ----- -1.415 -2.931 0.086 RESID 9 (S): ----- -0.072 ----- -1.127 0.437 -0.303 RESID 10 (C): ----- 0.069 ----- -2.898 19.491 -1.015 RESID 11 (E): ----- -0.295 ----- -0.701 -0.380 -0.932 RESID 12 (V): ----- -0.247 ----- -1.464 -1.013 -0.167 RESID 13 (Y): ----- -0.421 ----- 0.549 -1.530 -0.711 RESID 14 (P): ----- -0.053 ----- -2.140 -1.522 ----- RESID 15 (C): ----- -0.737 ----- -4.604 10.396 0.420 RESID 16 (C): ----- -0.171 ----- -7.167 12.251 0.012 RESID 17 (D): ----- -0.405 ----- -3.977 -3.037 1.091 RESID 18 (G): ----- ----- ----- -1.323 ----- ----- RESID 19 (L): ----- -0.414 ----- -0.535 -1.598 -0.840 RESID 20 (I): ----- -0.205 ----- -2.239 -0.805 -0.317 RESID 21 (C): ----- -0.195 ----- -5.530 13.192 -0.163 RESID 22 (Y): ----- -0.246 ----- -0.113 0.079 -0.553 RESID 23 (P): ----- 0.068 ----- -1.337 -2.249 ----- RESID 24 (T): ----- 0.468 ----- -0.865 -2.021 -0.218 RESID 25 (F): ----- -0.325 ----- -1.734 1.399 -0.203 RESID 26 (P): ----- -0.739 ----- -1.422 1.831 ----- RESID 27 (E): ----- 0.259 ----- -1.578 -1.316 -0.870 RESID 28 (P): ----- 0.159 ----- -0.499 -0.368 ----- RESID 29 (I): ----- 0.042 ----- 0.011 1.358 -0.170 RESID 30 (C): ----- 0.302 ----- -3.967 13.868 -0.007 RESID 31 (G): ----- ----- ----- -0.436 ----- 0.574 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 32 Average Difference: 0.124 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.626 ppm Count: 29 Average Difference: 1.856 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 6.991 ppm Count: 26 Average Difference: -2.666 +/- 6.591 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 24 Average Difference: 0.220 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.647 0.342 RESID 3 (C): CA 52.524 52.524 57.036 -4.512 RESID 3 (C): CB 43.609 43.609 29.100 14.509 RESID 3 (C): H 7.762 7.762 7.599 0.163 RESID 4 (A): HA 4.326 4.326 4.735 -0.409 RESID 4 (A): CA 50.194 50.194 51.237 -1.043 RESID 4 (A): CB 20.591 20.591 19.638 0.953 RESID 4 (A): H 9.027 9.027 8.826 0.201 RESID 5 (E): HA 4.026 4.026 4.448 -0.422 RESID 5 (E): CA 53.176 53.176 54.910 -1.734 RESID 5 (E): CB 29.310 29.310 30.771 -1.461 RESID 5 (E): H 7.583 7.583 9.247 -1.664 RESID 6 (E): HA 3.540 3.540 4.445 -0.905 RESID 6 (E): CA 56.986 56.986 56.382 0.604 RESID 6 (E): CB 28.177 28.177 28.688 -0.510 RESID 6 (E): H 8.031 8.031 8.529 -0.498 RESID 7 (G): CA 44.986 44.986 44.725 0.261 RESID 7 (G): H 8.854 8.854 8.556 0.298 RESID 8 (E): HA 4.465 4.465 4.735 -0.270 RESID 8 (E): CA 52.956 52.956 54.609 -1.653 RESID 8 (E): CB 29.773 29.773 32.794 -3.021 RESID 8 (E): H 7.819 7.819 7.752 0.067 RESID 9 (S): HA 5.080 5.080 5.156 -0.076 RESID 9 (S): CA 56.778 56.778 57.090 -0.312 RESID 9 (S): CB 64.205 64.205 63.547 0.658 RESID 9 (S): H 8.284 8.284 8.564 -0.280 RESID 10 (C): HA 5.468 5.468 5.336 0.132 RESID 10 (C): CA 53.695 53.695 56.650 -2.955 RESID 10 (C): CB 45.676 45.676 26.188 19.488 RESID 10 (C): H 7.377 7.377 8.221 -0.844 RESID 11 (E): HA 3.903 3.903 4.228 -0.325 RESID 11 (E): CA 57.575 57.575 57.975 -0.400 RESID 11 (E): CB 28.668 28.668 29.350 -0.682 RESID 11 (E): H 7.544 7.544 8.459 -0.915 RESID 12 (V): HA 3.893 3.893 4.139 -0.246 RESID 12 (V): CA 61.433 61.433 62.890 -1.457 RESID 12 (V): CB 32.771 32.771 33.987 -1.216 RESID 12 (V): H 7.536 7.536 7.701 -0.165 RESID 13 (Y): HA 4.603 4.603 5.051 -0.448 RESID 13 (Y): CA 55.557 55.557 54.986 0.571 RESID 13 (Y): CB 38.917 38.917 40.267 -1.350 RESID 13 (Y): H 7.213 7.213 7.985 -0.772 RESID 14 (P): HA 4.541 4.541 4.553 -0.012 RESID 14 (P): CA 60.415 60.415 62.651 -2.236 RESID 14 (P): CB 31.595 31.595 33.177 -1.582 RESID 15 (C): HA 4.925 4.925 5.695 -0.770 RESID 15 (C): CA 54.229 54.229 58.710 -4.481 RESID 15 (C): CB 39.173 39.173 28.894 10.279 RESID 15 (C): H 8.986 8.986 8.555 0.431 RESID 16 (C): HA 4.423 4.423 4.603 -0.180 RESID 16 (C): CA 52.994 52.994 60.453 -7.458 RESID 16 (C): CB 40.662 40.662 28.325 12.337 RESID 16 (C): H 9.018 9.018 9.099 -0.081 RESID 17 (D): HA 4.218 4.218 4.633 -0.415 RESID 17 (D): CA 51.378 51.378 54.955 -3.577 RESID 17 (D): CB 37.397 37.397 40.486 -3.088 RESID 17 (D): H 9.414 9.414 8.325 1.089 RESID 18 (G): CA 43.836 43.836 45.161 -1.325 RESID 19 (L): HA 4.130 4.130 4.546 -0.416 RESID 19 (L): CA 53.875 53.875 54.393 -0.518 RESID 19 (L): CB 41.530 41.530 43.132 -1.602 RESID 19 (L): H 6.878 6.878 7.721 -0.843 RESID 20 (I): HA 4.015 4.015 4.222 -0.207 RESID 20 (I): CA 57.950 57.950 60.178 -2.228 RESID 20 (I): CB 40.182 40.182 41.008 -0.826 RESID 20 (I): H 8.102 8.102 8.420 -0.318 RESID 21 (C): HA 4.735 4.735 4.949 -0.214 RESID 21 (C): CA 53.258 53.258 58.773 -5.516 RESID 21 (C): CB 38.612 38.612 25.430 13.182 RESID 21 (C): H 8.516 8.516 8.678 -0.162 RESID 22 (Y): HA 4.404 4.404 4.644 -0.240 RESID 22 (Y): CA 56.386 56.386 56.529 -0.143 RESID 22 (Y): CB 39.225 39.225 39.134 0.091 RESID 22 (Y): H 8.859 8.859 9.418 -0.559 RESID 23 (P): HA 4.510 4.510 4.492 0.018 RESID 23 (P): CA 61.466 61.466 63.035 -1.569 RESID 23 (P): CB 27.705 27.705 29.955 -2.250 RESID 24 (T): HA 4.994 4.994 4.555 0.439 RESID 24 (T): CA 60.198 60.198 60.956 -0.758 RESID 24 (T): CB 68.850 68.850 70.860 -2.010 RESID 24 (T): H 7.959 7.959 8.067 -0.108 RESID 25 (F): HA 4.594 4.594 4.914 -0.320 RESID 25 (F): CA 53.270 53.270 55.048 -1.778 RESID 25 (F): CB 41.647 41.647 40.085 1.562 RESID 25 (F): H 8.297 8.297 8.602 -0.305 RESID 26 (P): HA 3.626 3.626 4.381 -0.755 RESID 26 (P): CA 62.856 62.856 64.023 -1.167 RESID 26 (P): CB 33.648 33.648 31.877 1.771 RESID 27 (E): HA 4.744 4.744 4.401 0.343 RESID 27 (E): CA 51.119 51.119 52.942 -1.823 RESID 27 (E): CB 28.919 28.919 30.441 -1.522 RESID 27 (E): H 7.227 7.227 7.939 -0.712 RESID 28 (P): HA 4.897 4.897 4.684 0.213 RESID 28 (P): CA 62.335 62.335 62.637 -0.302 RESID 28 (P): CB 32.209 32.209 32.549 -0.340 RESID 29 (I): HA 4.901 4.901 4.919 -0.018 RESID 29 (I): CA 57.862 57.862 57.850 0.012 RESID 29 (I): CB 42.462 42.462 41.275 1.187 RESID 29 (I): H 7.717 7.717 7.883 -0.166 RESID 30 (C): HA 5.485 5.485 5.178 0.307 RESID 30 (C): CA 54.566 54.566 58.522 -3.956 RESID 30 (C): CB 40.404 40.404 26.551 13.853 RESID 30 (C): H 8.439 8.439 8.459 -0.020 RESID 31 (G): CA 44.788 44.788 45.063 -0.275 RESID 31 (G): H 9.902 9.902 9.290 0.612 N HA C CA CB H RESID 4 (A): ----- -0.409 ----- -1.043 0.953 0.201 RESID 5 (E): ----- -0.422 ----- -1.734 -1.461 -1.664 RESID 6 (E): ----- -0.905 ----- 0.604 -0.510 -0.498 RESID 7 (G): ----- ----- ----- 0.261 ----- 0.298 RESID 8 (E): ----- -0.270 ----- -1.653 -3.021 0.067 RESID 9 (S): ----- -0.076 ----- -0.312 0.658 -0.280 RESID 10 (C): ----- 0.132 ----- -2.955 19.488 -0.844 RESID 11 (E): ----- -0.325 ----- -0.400 -0.682 -0.915 RESID 12 (V): ----- -0.246 ----- -1.457 -1.216 -0.165 RESID 13 (Y): ----- -0.448 ----- 0.571 -1.350 -0.772 RESID 14 (P): ----- -0.012 ----- -2.236 -1.582 ----- RESID 15 (C): ----- -0.770 ----- -4.481 10.279 0.431 RESID 16 (C): ----- -0.180 ----- -7.458 12.337 -0.081 RESID 17 (D): ----- -0.415 ----- -3.577 -3.088 1.089 RESID 18 (G): ----- ----- ----- -1.325 ----- ----- RESID 19 (L): ----- -0.416 ----- -0.518 -1.602 -0.843 RESID 20 (I): ----- -0.207 ----- -2.228 -0.826 -0.318 RESID 21 (C): ----- -0.214 ----- -5.516 13.182 -0.162 RESID 22 (Y): ----- -0.240 ----- -0.143 0.091 -0.559 RESID 23 (P): ----- 0.018 ----- -1.569 -2.250 ----- RESID 24 (T): ----- 0.439 ----- -0.758 -2.010 -0.108 RESID 25 (F): ----- -0.320 ----- -1.778 1.562 -0.305 RESID 26 (P): ----- -0.755 ----- -1.167 1.771 ----- RESID 27 (E): ----- 0.343 ----- -1.823 -1.522 -0.712 RESID 28 (P): ----- 0.213 ----- -0.302 -0.340 ----- RESID 29 (I): ----- -0.018 ----- 0.012 1.187 -0.166 RESID 30 (C): ----- 0.307 ----- -3.956 13.853 -0.020 RESID 31 (G): ----- ----- ----- -0.275 ----- 0.612 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 32 Average Difference: 0.139 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.604 ppm Count: 29 Average Difference: 1.784 +/- 1.931 ppm DATA CS_STAT_INFO CB RMS: 6.973 ppm Count: 26 Average Difference: -2.631 +/- 6.586 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 24 Average Difference: 0.231 +/- 0.578 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.648 0.341 RESID 3 (C): CA 52.524 52.524 57.144 -4.620 RESID 3 (C): CB 43.609 43.609 29.086 14.523 RESID 3 (C): H 7.762 7.762 7.686 0.076 RESID 4 (A): HA 4.326 4.326 4.552 -0.226 RESID 4 (A): CA 50.194 50.194 51.512 -1.318 RESID 4 (A): CB 20.591 20.591 19.469 1.122 RESID 4 (A): H 9.027 9.027 8.809 0.218 RESID 5 (E): HA 4.026 4.026 4.400 -0.374 RESID 5 (E): CA 53.176 53.176 55.110 -1.934 RESID 5 (E): CB 29.310 29.310 30.687 -1.377 RESID 5 (E): H 7.583 7.583 8.660 -1.077 RESID 6 (E): HA 3.540 3.540 4.470 -0.930 RESID 6 (E): CA 56.986 56.986 56.261 0.725 RESID 6 (E): CB 28.177 28.177 28.952 -0.775 RESID 6 (E): H 8.031 8.031 8.501 -0.470 RESID 7 (G): CA 44.986 44.986 45.007 -0.021 RESID 7 (G): H 8.854 8.854 8.569 0.285 RESID 8 (E): HA 4.465 4.465 4.794 -0.329 RESID 8 (E): CA 52.956 52.956 54.219 -1.263 RESID 8 (E): CB 29.773 29.773 32.915 -3.142 RESID 8 (E): H 7.819 7.819 7.620 0.199 RESID 9 (S): HA 5.080 5.080 5.077 0.003 RESID 9 (S): CA 56.778 56.778 57.394 -0.616 RESID 9 (S): CB 64.205 64.205 63.310 0.895 RESID 9 (S): H 8.284 8.284 8.557 -0.273 RESID 10 (C): HA 5.468 5.468 5.376 0.092 RESID 10 (C): CA 53.695 53.695 56.691 -2.996 RESID 10 (C): CB 45.676 45.676 26.289 19.387 RESID 10 (C): H 7.377 7.377 8.230 -0.853 RESID 11 (E): HA 3.903 3.903 4.200 -0.297 RESID 11 (E): CA 57.575 57.575 58.286 -0.711 RESID 11 (E): CB 28.668 28.668 29.050 -0.383 RESID 11 (E): H 7.544 7.544 8.481 -0.937 RESID 12 (V): HA 3.893 3.893 4.151 -0.258 RESID 12 (V): CA 61.433 61.433 62.920 -1.487 RESID 12 (V): CB 32.771 32.771 33.825 -1.054 RESID 12 (V): H 7.536 7.536 7.703 -0.167 RESID 13 (Y): HA 4.603 4.603 5.037 -0.434 RESID 13 (Y): CA 55.557 55.557 55.016 0.541 RESID 13 (Y): CB 38.917 38.917 40.434 -1.517 RESID 13 (Y): H 7.213 7.213 7.938 -0.725 RESID 14 (P): HA 4.541 4.541 4.542 -0.001 RESID 14 (P): CA 60.415 60.415 62.702 -2.287 RESID 14 (P): CB 31.595 31.595 33.158 -1.563 RESID 15 (C): HA 4.925 4.925 5.661 -0.736 RESID 15 (C): CA 54.229 54.229 58.839 -4.610 RESID 15 (C): CB 39.173 39.173 28.791 10.382 RESID 15 (C): H 8.986 8.986 8.565 0.421 RESID 16 (C): HA 4.423 4.423 4.568 -0.145 RESID 16 (C): CA 52.994 52.994 60.500 -7.506 RESID 16 (C): CB 40.662 40.662 28.400 12.262 RESID 16 (C): H 9.018 9.018 9.071 -0.053 RESID 17 (D): HA 4.218 4.218 4.579 -0.361 RESID 17 (D): CA 51.378 51.378 54.221 -2.843 RESID 17 (D): CB 37.397 37.397 40.203 -2.806 RESID 17 (D): H 9.414 9.414 8.219 1.195 RESID 18 (G): CA 43.836 43.836 45.134 -1.298 RESID 19 (L): HA 4.130 4.130 4.352 -0.222 RESID 19 (L): CA 53.875 53.875 54.697 -0.822 RESID 19 (L): CB 41.530 41.530 42.983 -1.453 RESID 19 (L): H 6.878 6.878 7.723 -0.845 RESID 20 (I): HA 4.015 4.015 4.218 -0.203 RESID 20 (I): CA 57.950 57.950 60.206 -2.256 RESID 20 (I): CB 40.182 40.182 40.931 -0.750 RESID 20 (I): H 8.102 8.102 8.407 -0.305 RESID 21 (C): HA 4.735 4.735 4.947 -0.212 RESID 21 (C): CA 53.258 53.258 58.765 -5.507 RESID 21 (C): CB 38.612 38.612 25.424 13.188 RESID 21 (C): H 8.516 8.516 8.684 -0.168 RESID 22 (Y): HA 4.404 4.404 4.639 -0.235 RESID 22 (Y): CA 56.386 56.386 56.548 -0.162 RESID 22 (Y): CB 39.225 39.225 39.127 0.098 RESID 22 (Y): H 8.859 8.859 9.414 -0.555 RESID 23 (P): HA 4.510 4.510 4.421 0.089 RESID 23 (P): CA 61.466 61.466 62.811 -1.345 RESID 23 (P): CB 27.705 27.705 29.855 -2.150 RESID 24 (T): HA 4.994 4.994 4.584 0.410 RESID 24 (T): CA 60.198 60.198 61.227 -1.029 RESID 24 (T): CB 68.850 68.850 70.929 -2.079 RESID 24 (T): H 7.959 7.959 8.067 -0.108 RESID 25 (F): HA 4.594 4.594 4.868 -0.274 RESID 25 (F): CA 53.270 53.270 55.138 -1.868 RESID 25 (F): CB 41.647 41.647 40.088 1.559 RESID 25 (F): H 8.297 8.297 8.506 -0.209 RESID 26 (P): HA 3.626 3.626 4.376 -0.750 RESID 26 (P): CA 62.856 62.856 64.036 -1.180 RESID 26 (P): CB 33.648 33.648 31.875 1.773 RESID 27 (E): HA 4.744 4.744 4.469 0.275 RESID 27 (E): CA 51.119 51.119 52.737 -1.618 RESID 27 (E): CB 28.919 28.919 30.475 -1.556 RESID 27 (E): H 7.227 7.227 8.036 -0.809 RESID 28 (P): HA 4.897 4.897 4.725 0.172 RESID 28 (P): CA 62.335 62.335 62.763 -0.428 RESID 28 (P): CB 32.209 32.209 32.562 -0.353 RESID 29 (I): HA 4.901 4.901 4.839 0.062 RESID 29 (I): CA 57.862 57.862 57.865 -0.004 RESID 29 (I): CB 42.462 42.462 41.133 1.329 RESID 29 (I): H 7.717 7.717 7.888 -0.171 RESID 30 (C): HA 5.485 5.485 5.169 0.316 RESID 30 (C): CA 54.566 54.566 58.522 -3.956 RESID 30 (C): CB 40.404 40.404 26.552 13.852 RESID 30 (C): H 8.439 8.439 8.466 -0.027 RESID 31 (G): CA 44.788 44.788 45.301 -0.513 RESID 31 (G): H 9.902 9.902 9.246 0.656 N HA C CA CB H RESID 4 (A): ----- -0.226 ----- -1.318 1.122 0.218 RESID 5 (E): ----- -0.374 ----- -1.934 -1.377 -1.077 RESID 6 (E): ----- -0.930 ----- 0.725 -0.775 -0.470 RESID 7 (G): ----- ----- ----- -0.021 ----- 0.285 RESID 8 (E): ----- -0.329 ----- -1.263 -3.142 0.199 RESID 9 (S): ----- 0.003 ----- -0.616 0.895 -0.273 RESID 10 (C): ----- 0.092 ----- -2.996 19.387 -0.853 RESID 11 (E): ----- -0.297 ----- -0.711 -0.383 -0.937 RESID 12 (V): ----- -0.258 ----- -1.487 -1.054 -0.167 RESID 13 (Y): ----- -0.434 ----- 0.541 -1.517 -0.725 RESID 14 (P): ----- -0.001 ----- -2.287 -1.563 ----- RESID 15 (C): ----- -0.736 ----- -4.610 10.382 0.421 RESID 16 (C): ----- -0.145 ----- -7.506 12.262 -0.053 RESID 17 (D): ----- -0.361 ----- -2.843 -2.806 1.195 RESID 18 (G): ----- ----- ----- -1.298 ----- ----- RESID 19 (L): ----- -0.222 ----- -0.822 -1.453 -0.845 RESID 20 (I): ----- -0.203 ----- -2.256 -0.750 -0.305 RESID 21 (C): ----- -0.212 ----- -5.507 13.188 -0.168 RESID 22 (Y): ----- -0.235 ----- -0.162 0.098 -0.555 RESID 23 (P): ----- 0.089 ----- -1.345 -2.150 ----- RESID 24 (T): ----- 0.410 ----- -1.029 -2.079 -0.108 RESID 25 (F): ----- -0.274 ----- -1.868 1.559 -0.209 RESID 26 (P): ----- -0.750 ----- -1.180 1.773 ----- RESID 27 (E): ----- 0.275 ----- -1.618 -1.556 -0.809 RESID 28 (P): ----- 0.172 ----- -0.428 -0.353 ----- RESID 29 (I): ----- 0.062 ----- -0.004 1.329 -0.171 RESID 30 (C): ----- 0.316 ----- -3.956 13.852 -0.027 RESID 31 (G): ----- ----- ----- -0.513 ----- 0.656 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 32 Average Difference: 0.115 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.603 ppm Count: 29 Average Difference: 1.825 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 6.963 ppm Count: 26 Average Difference: -2.670 +/- 6.558 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 24 Average Difference: 0.196 +/- 0.543 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.644 0.345 RESID 3 (C): CA 52.524 52.524 57.081 -4.556 RESID 3 (C): CB 43.609 43.609 29.058 14.551 RESID 3 (C): H 7.762 7.762 7.607 0.155 RESID 4 (A): HA 4.326 4.326 4.552 -0.226 RESID 4 (A): CA 50.194 50.194 51.526 -1.332 RESID 4 (A): CB 20.591 20.591 19.532 1.059 RESID 4 (A): H 9.027 9.027 8.772 0.255 RESID 5 (E): HA 4.026 4.026 4.364 -0.338 RESID 5 (E): CA 53.176 53.176 55.044 -1.868 RESID 5 (E): CB 29.310 29.310 30.604 -1.294 RESID 5 (E): H 7.583 7.583 8.779 -1.196 RESID 6 (E): HA 3.540 3.540 4.452 -0.912 RESID 6 (E): CA 56.986 56.986 56.188 0.798 RESID 6 (E): CB 28.177 28.177 29.019 -0.842 RESID 6 (E): H 8.031 8.031 8.529 -0.498 RESID 7 (G): CA 44.986 44.986 45.013 -0.027 RESID 7 (G): H 8.854 8.854 8.582 0.272 RESID 8 (E): HA 4.465 4.465 4.798 -0.333 RESID 8 (E): CA 52.956 52.956 54.294 -1.338 RESID 8 (E): CB 29.773 29.773 33.242 -3.469 RESID 8 (E): H 7.819 7.819 7.631 0.188 RESID 9 (S): HA 5.080 5.080 5.079 0.001 RESID 9 (S): CA 56.778 56.778 57.772 -0.994 RESID 9 (S): CB 64.205 64.205 63.462 0.743 RESID 9 (S): H 8.284 8.284 8.550 -0.266 RESID 10 (C): HA 5.468 5.468 5.363 0.105 RESID 10 (C): CA 53.695 53.695 56.714 -3.019 RESID 10 (C): CB 45.676 45.676 26.232 19.444 RESID 10 (C): H 7.377 7.377 8.266 -0.889 RESID 11 (E): HA 3.903 3.903 4.200 -0.297 RESID 11 (E): CA 57.575 57.575 58.288 -0.713 RESID 11 (E): CB 28.668 28.668 29.052 -0.384 RESID 11 (E): H 7.544 7.544 8.484 -0.940 RESID 12 (V): HA 3.893 3.893 4.145 -0.252 RESID 12 (V): CA 61.433 61.433 62.910 -1.477 RESID 12 (V): CB 32.771 32.771 33.809 -1.038 RESID 12 (V): H 7.536 7.536 7.705 -0.169 RESID 13 (Y): HA 4.603 4.603 5.031 -0.428 RESID 13 (Y): CA 55.557 55.557 55.011 0.545 RESID 13 (Y): CB 38.917 38.917 40.459 -1.542 RESID 13 (Y): H 7.213 7.213 7.932 -0.719 RESID 14 (P): HA 4.541 4.541 4.592 -0.051 RESID 14 (P): CA 60.415 60.415 62.561 -2.146 RESID 14 (P): CB 31.595 31.595 33.107 -1.512 RESID 15 (C): HA 4.925 4.925 5.651 -0.726 RESID 15 (C): CA 54.229 54.229 58.847 -4.618 RESID 15 (C): CB 39.173 39.173 28.776 10.397 RESID 15 (C): H 8.986 8.986 8.565 0.421 RESID 16 (C): HA 4.423 4.423 4.564 -0.141 RESID 16 (C): CA 52.994 52.994 60.555 -7.561 RESID 16 (C): CB 40.662 40.662 28.224 12.438 RESID 16 (C): H 9.018 9.018 9.019 -0.001 RESID 17 (D): HA 4.218 4.218 4.610 -0.392 RESID 17 (D): CA 51.378 51.378 54.550 -3.171 RESID 17 (D): CB 37.397 37.397 40.686 -3.289 RESID 17 (D): H 9.414 9.414 8.197 1.217 RESID 18 (G): CA 43.836 43.836 45.233 -1.397 RESID 19 (L): HA 4.130 4.130 4.350 -0.220 RESID 19 (L): CA 53.875 53.875 54.676 -0.801 RESID 19 (L): CB 41.530 41.530 42.782 -1.252 RESID 19 (L): H 6.878 6.878 7.746 -0.868 RESID 20 (I): HA 4.015 4.015 4.220 -0.205 RESID 20 (I): CA 57.950 57.950 60.201 -2.251 RESID 20 (I): CB 40.182 40.182 40.970 -0.788 RESID 20 (I): H 8.102 8.102 8.413 -0.311 RESID 21 (C): HA 4.735 4.735 4.954 -0.219 RESID 21 (C): CA 53.258 53.258 58.766 -5.508 RESID 21 (C): CB 38.612 38.612 25.437 13.175 RESID 21 (C): H 8.516 8.516 8.678 -0.162 RESID 22 (Y): HA 4.404 4.404 4.645 -0.241 RESID 22 (Y): CA 56.386 56.386 56.526 -0.140 RESID 22 (Y): CB 39.225 39.225 39.142 0.083 RESID 22 (Y): H 8.859 8.859 9.417 -0.558 RESID 23 (P): HA 4.510 4.510 4.430 0.080 RESID 23 (P): CA 61.466 61.466 62.998 -1.532 RESID 23 (P): CB 27.705 27.705 29.541 -1.836 RESID 24 (T): HA 4.994 4.994 4.560 0.434 RESID 24 (T): CA 60.198 60.198 60.919 -0.721 RESID 24 (T): CB 68.850 68.850 70.896 -2.046 RESID 24 (T): H 7.959 7.959 8.071 -0.112 RESID 25 (F): HA 4.594 4.594 4.912 -0.318 RESID 25 (F): CA 53.270 53.270 55.042 -1.772 RESID 25 (F): CB 41.647 41.647 40.088 1.559 RESID 25 (F): H 8.297 8.297 8.600 -0.303 RESID 26 (P): HA 3.626 3.626 4.378 -0.752 RESID 26 (P): CA 62.856 62.856 64.039 -1.183 RESID 26 (P): CB 33.648 33.648 31.874 1.774 RESID 27 (E): HA 4.744 4.744 4.492 0.252 RESID 27 (E): CA 51.119 51.119 52.727 -1.608 RESID 27 (E): CB 28.919 28.919 30.431 -1.512 RESID 27 (E): H 7.227 7.227 8.023 -0.796 RESID 28 (P): HA 4.897 4.897 4.741 0.156 RESID 28 (P): CA 62.335 62.335 62.803 -0.468 RESID 28 (P): CB 32.209 32.209 32.535 -0.326 RESID 29 (I): HA 4.901 4.901 4.837 0.064 RESID 29 (I): CA 57.862 57.862 57.866 -0.004 RESID 29 (I): CB 42.462 42.462 41.139 1.323 RESID 29 (I): H 7.717 7.717 7.887 -0.170 RESID 30 (C): HA 5.485 5.485 5.191 0.294 RESID 30 (C): CA 54.566 54.566 58.495 -3.929 RESID 30 (C): CB 40.404 40.404 26.583 13.821 RESID 30 (C): H 8.439 8.439 8.460 -0.021 RESID 31 (G): CA 44.788 44.788 45.236 -0.448 RESID 31 (G): H 9.902 9.902 9.327 0.575 N HA C CA CB H RESID 4 (A): ----- -0.226 ----- -1.332 1.059 0.255 RESID 5 (E): ----- -0.338 ----- -1.868 -1.294 -1.196 RESID 6 (E): ----- -0.912 ----- 0.798 -0.842 -0.498 RESID 7 (G): ----- ----- ----- -0.027 ----- 0.272 RESID 8 (E): ----- -0.333 ----- -1.338 -3.469 0.188 RESID 9 (S): ----- 0.001 ----- -0.994 0.743 -0.266 RESID 10 (C): ----- 0.105 ----- -3.019 19.444 -0.889 RESID 11 (E): ----- -0.297 ----- -0.713 -0.384 -0.940 RESID 12 (V): ----- -0.252 ----- -1.477 -1.038 -0.169 RESID 13 (Y): ----- -0.428 ----- 0.545 -1.542 -0.719 RESID 14 (P): ----- -0.051 ----- -2.146 -1.512 ----- RESID 15 (C): ----- -0.726 ----- -4.618 10.397 0.421 RESID 16 (C): ----- -0.141 ----- -7.561 12.438 -0.001 RESID 17 (D): ----- -0.392 ----- -3.171 -3.289 1.217 RESID 18 (G): ----- ----- ----- -1.397 ----- ----- RESID 19 (L): ----- -0.220 ----- -0.801 -1.252 -0.868 RESID 20 (I): ----- -0.205 ----- -2.251 -0.788 -0.311 RESID 21 (C): ----- -0.219 ----- -5.508 13.175 -0.162 RESID 22 (Y): ----- -0.241 ----- -0.140 0.083 -0.558 RESID 23 (P): ----- 0.080 ----- -1.532 -1.836 ----- RESID 24 (T): ----- 0.434 ----- -0.721 -2.046 -0.112 RESID 25 (F): ----- -0.318 ----- -1.772 1.559 -0.303 RESID 26 (P): ----- -0.752 ----- -1.183 1.774 ----- RESID 27 (E): ----- 0.252 ----- -1.608 -1.512 -0.796 RESID 28 (P): ----- 0.156 ----- -0.468 -0.326 ----- RESID 29 (I): ----- 0.064 ----- -0.004 1.323 -0.170 RESID 30 (C): ----- 0.294 ----- -3.929 13.821 -0.021 RESID 31 (G): ----- ----- ----- -0.448 ----- 0.575 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 32 Average Difference: 0.115 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.617 ppm Count: 29 Average Difference: 1.836 +/- 1.898 ppm DATA CS_STAT_INFO CB RMS: 6.988 ppm Count: 26 Average Difference: -2.663 +/- 6.588 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 24 Average Difference: 0.204 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.658 0.331 RESID 3 (C): CA 52.524 52.524 57.034 -4.510 RESID 3 (C): CB 43.609 43.609 29.067 14.542 RESID 3 (C): H 7.762 7.762 7.606 0.156 RESID 4 (A): HA 4.326 4.326 4.552 -0.226 RESID 4 (A): CA 50.194 50.194 51.530 -1.336 RESID 4 (A): CB 20.591 20.591 19.525 1.066 RESID 4 (A): H 9.027 9.027 8.754 0.273 RESID 5 (E): HA 4.026 4.026 4.385 -0.359 RESID 5 (E): CA 53.176 53.176 55.005 -1.829 RESID 5 (E): CB 29.310 29.310 30.622 -1.312 RESID 5 (E): H 7.583 7.583 8.682 -1.099 RESID 6 (E): HA 3.540 3.540 4.459 -0.919 RESID 6 (E): CA 56.986 56.986 56.323 0.663 RESID 6 (E): CB 28.177 28.177 28.991 -0.814 RESID 6 (E): H 8.031 8.031 8.520 -0.489 RESID 7 (G): CA 44.986 44.986 45.018 -0.032 RESID 7 (G): H 8.854 8.854 8.596 0.258 RESID 8 (E): HA 4.465 4.465 4.706 -0.241 RESID 8 (E): CA 52.956 52.956 54.387 -1.431 RESID 8 (E): CB 29.773 29.773 32.794 -3.021 RESID 8 (E): H 7.819 7.819 7.736 0.083 RESID 9 (S): HA 5.080 5.080 5.149 -0.069 RESID 9 (S): CA 56.778 56.778 57.855 -1.077 RESID 9 (S): CB 64.205 64.205 63.877 0.328 RESID 9 (S): H 8.284 8.284 8.572 -0.288 RESID 10 (C): HA 5.468 5.468 5.321 0.147 RESID 10 (C): CA 53.695 53.695 56.533 -2.838 RESID 10 (C): CB 45.676 45.676 26.348 19.328 RESID 10 (C): H 7.377 7.377 8.368 -0.991 RESID 11 (E): HA 3.903 3.903 4.212 -0.309 RESID 11 (E): CA 57.575 57.575 58.223 -0.648 RESID 11 (E): CB 28.668 28.668 29.434 -0.766 RESID 11 (E): H 7.544 7.544 8.412 -0.868 RESID 12 (V): HA 3.893 3.893 4.121 -0.228 RESID 12 (V): CA 61.433 61.433 62.998 -1.565 RESID 12 (V): CB 32.771 32.771 33.532 -0.761 RESID 12 (V): H 7.536 7.536 7.759 -0.223 RESID 13 (Y): HA 4.603 4.603 5.061 -0.458 RESID 13 (Y): CA 55.557 55.557 55.147 0.410 RESID 13 (Y): CB 38.917 38.917 40.385 -1.468 RESID 13 (Y): H 7.213 7.213 8.001 -0.788 RESID 14 (P): HA 4.541 4.541 4.596 -0.055 RESID 14 (P): CA 60.415 60.415 62.532 -2.117 RESID 14 (P): CB 31.595 31.595 33.132 -1.537 RESID 15 (C): HA 4.925 4.925 5.696 -0.771 RESID 15 (C): CA 54.229 54.229 58.706 -4.477 RESID 15 (C): CB 39.173 39.173 28.928 10.245 RESID 15 (C): H 8.986 8.986 8.547 0.439 RESID 16 (C): HA 4.423 4.423 4.586 -0.163 RESID 16 (C): CA 52.994 52.994 60.134 -7.140 RESID 16 (C): CB 40.662 40.662 28.411 12.251 RESID 16 (C): H 9.018 9.018 8.998 0.020 RESID 17 (D): HA 4.218 4.218 4.618 -0.400 RESID 17 (D): CA 51.378 51.378 55.375 -3.997 RESID 17 (D): CB 37.397 37.397 40.429 -3.032 RESID 17 (D): H 9.414 9.414 8.322 1.092 RESID 18 (G): CA 43.836 43.836 45.150 -1.314 RESID 19 (L): HA 4.130 4.130 4.551 -0.421 RESID 19 (L): CA 53.875 53.875 54.416 -0.541 RESID 19 (L): CB 41.530 41.530 43.136 -1.606 RESID 19 (L): H 6.878 6.878 7.711 -0.833 RESID 20 (I): HA 4.015 4.015 4.224 -0.209 RESID 20 (I): CA 57.950 57.950 60.155 -2.205 RESID 20 (I): CB 40.182 40.182 41.059 -0.877 RESID 20 (I): H 8.102 8.102 8.440 -0.338 RESID 21 (C): HA 4.735 4.735 4.935 -0.200 RESID 21 (C): CA 53.258 53.258 58.779 -5.521 RESID 21 (C): CB 38.612 38.612 25.404 13.208 RESID 21 (C): H 8.516 8.516 8.685 -0.169 RESID 22 (Y): HA 4.404 4.404 4.641 -0.237 RESID 22 (Y): CA 56.386 56.386 56.539 -0.153 RESID 22 (Y): CB 39.225 39.225 39.111 0.114 RESID 22 (Y): H 8.859 8.859 9.409 -0.550 RESID 23 (P): HA 4.510 4.510 4.433 0.077 RESID 23 (P): CA 61.466 61.466 62.995 -1.530 RESID 23 (P): CB 27.705 27.705 29.538 -1.833 RESID 24 (T): HA 4.994 4.994 4.556 0.438 RESID 24 (T): CA 60.198 60.198 60.933 -0.735 RESID 24 (T): CB 68.850 68.850 70.881 -2.031 RESID 24 (T): H 7.959 7.959 8.070 -0.111 RESID 25 (F): HA 4.594 4.594 4.918 -0.324 RESID 25 (F): CA 53.270 53.270 54.986 -1.716 RESID 25 (F): CB 41.647 41.647 40.166 1.482 RESID 25 (F): H 8.297 8.297 8.589 -0.292 RESID 26 (P): HA 3.626 3.626 4.367 -0.741 RESID 26 (P): CA 62.856 62.856 64.251 -1.395 RESID 26 (P): CB 33.648 33.648 31.826 1.822 RESID 27 (E): HA 4.744 4.744 4.391 0.353 RESID 27 (E): CA 51.119 51.119 52.996 -1.877 RESID 27 (E): CB 28.919 28.919 30.095 -1.176 RESID 27 (E): H 7.227 7.227 8.041 -0.814 RESID 28 (P): HA 4.897 4.897 4.691 0.206 RESID 28 (P): CA 62.335 62.335 62.620 -0.285 RESID 28 (P): CB 32.209 32.209 32.574 -0.365 RESID 29 (I): HA 4.901 4.901 4.855 0.046 RESID 29 (I): CA 57.862 57.862 57.921 -0.059 RESID 29 (I): CB 42.462 42.462 41.177 1.285 RESID 29 (I): H 7.717 7.717 7.905 -0.188 RESID 30 (C): HA 5.485 5.485 5.176 0.309 RESID 30 (C): CA 54.566 54.566 58.553 -3.987 RESID 30 (C): CB 40.404 40.404 26.508 13.896 RESID 30 (C): H 8.439 8.439 8.437 0.002 RESID 31 (G): CA 44.788 44.788 45.038 -0.250 RESID 31 (G): H 9.902 9.902 9.288 0.614 N HA C CA CB H RESID 4 (A): ----- -0.226 ----- -1.336 1.066 0.273 RESID 5 (E): ----- -0.359 ----- -1.829 -1.312 -1.099 RESID 6 (E): ----- -0.919 ----- 0.663 -0.814 -0.489 RESID 7 (G): ----- ----- ----- -0.032 ----- 0.258 RESID 8 (E): ----- -0.241 ----- -1.431 -3.021 0.083 RESID 9 (S): ----- -0.069 ----- -1.077 0.328 -0.288 RESID 10 (C): ----- 0.147 ----- -2.838 19.328 -0.991 RESID 11 (E): ----- -0.309 ----- -0.648 -0.766 -0.868 RESID 12 (V): ----- -0.228 ----- -1.565 -0.761 -0.223 RESID 13 (Y): ----- -0.458 ----- 0.410 -1.468 -0.788 RESID 14 (P): ----- -0.055 ----- -2.117 -1.537 ----- RESID 15 (C): ----- -0.771 ----- -4.477 10.245 0.439 RESID 16 (C): ----- -0.163 ----- -7.140 12.251 0.020 RESID 17 (D): ----- -0.400 ----- -3.997 -3.032 1.092 RESID 18 (G): ----- ----- ----- -1.314 ----- ----- RESID 19 (L): ----- -0.421 ----- -0.541 -1.606 -0.833 RESID 20 (I): ----- -0.209 ----- -2.205 -0.877 -0.338 RESID 21 (C): ----- -0.200 ----- -5.521 13.208 -0.169 RESID 22 (Y): ----- -0.237 ----- -0.153 0.114 -0.550 RESID 23 (P): ----- 0.077 ----- -1.530 -1.833 ----- RESID 24 (T): ----- 0.438 ----- -0.735 -2.031 -0.111 RESID 25 (F): ----- -0.324 ----- -1.716 1.482 -0.292 RESID 26 (P): ----- -0.741 ----- -1.395 1.822 ----- RESID 27 (E): ----- 0.353 ----- -1.877 -1.176 -0.814 RESID 28 (P): ----- 0.206 ----- -0.285 -0.365 ----- RESID 29 (I): ----- 0.046 ----- -0.059 1.285 -0.188 RESID 30 (C): ----- 0.309 ----- -3.987 13.896 0.002 RESID 31 (G): ----- ----- ----- -0.250 ----- 0.614 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 32 Average Difference: 0.125 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.602 ppm Count: 29 Average Difference: 1.844 +/- 1.868 ppm DATA CS_STAT_INFO CB RMS: 6.947 ppm Count: 26 Average Difference: -2.653 +/- 6.548 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 24 Average Difference: 0.213 +/- 0.541 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.806 0.183 RESID 3 (C): CA 52.524 52.524 56.761 -4.237 RESID 3 (C): CB 43.609 43.609 31.689 11.920 RESID 3 (C): H 7.762 7.762 7.661 0.101 RESID 4 (A): HA 4.326 4.326 4.675 -0.349 RESID 4 (A): CA 50.194 50.194 51.348 -1.154 RESID 4 (A): CB 20.591 20.591 19.768 0.823 RESID 4 (A): H 9.027 9.027 8.626 0.401 RESID 5 (E): HA 4.026 4.026 4.375 -0.349 RESID 5 (E): CA 53.176 53.176 55.017 -1.841 RESID 5 (E): CB 29.310 29.310 30.607 -1.297 RESID 5 (E): H 7.583 7.583 8.682 -1.099 RESID 6 (E): HA 3.540 3.540 4.462 -0.922 RESID 6 (E): CA 56.986 56.986 56.318 0.668 RESID 6 (E): CB 28.177 28.177 28.995 -0.818 RESID 6 (E): H 8.031 8.031 8.511 -0.480 RESID 7 (G): CA 44.986 44.986 45.013 -0.027 RESID 7 (G): H 8.854 8.854 8.581 0.273 RESID 8 (E): HA 4.465 4.465 4.755 -0.290 RESID 8 (E): CA 52.956 52.956 54.076 -1.120 RESID 8 (E): CB 29.773 29.773 32.352 -2.579 RESID 8 (E): H 7.819 7.819 7.729 0.090 RESID 9 (S): HA 5.080 5.080 5.135 -0.055 RESID 9 (S): CA 56.778 56.778 57.702 -0.924 RESID 9 (S): CB 64.205 64.205 63.395 0.810 RESID 9 (S): H 8.284 8.284 8.568 -0.284 RESID 10 (C): HA 5.468 5.468 5.367 0.101 RESID 10 (C): CA 53.695 53.695 56.667 -2.972 RESID 10 (C): CB 45.676 45.676 26.282 19.393 RESID 10 (C): H 7.377 7.377 8.257 -0.880 RESID 11 (E): HA 3.903 3.903 4.178 -0.275 RESID 11 (E): CA 57.575 57.575 58.384 -0.809 RESID 11 (E): CB 28.668 28.668 29.043 -0.375 RESID 11 (E): H 7.544 7.544 8.501 -0.957 RESID 12 (V): HA 3.893 3.893 4.139 -0.246 RESID 12 (V): CA 61.433 61.433 62.938 -1.505 RESID 12 (V): CB 32.771 32.771 33.780 -1.009 RESID 12 (V): H 7.536 7.536 7.682 -0.146 RESID 13 (Y): HA 4.603 4.603 4.963 -0.360 RESID 13 (Y): CA 55.557 55.557 55.634 -0.077 RESID 13 (Y): CB 38.917 38.917 40.505 -1.588 RESID 13 (Y): H 7.213 7.213 7.976 -0.763 RESID 14 (P): HA 4.541 4.541 4.554 -0.013 RESID 14 (P): CA 60.415 60.415 62.645 -2.230 RESID 14 (P): CB 31.595 31.595 33.199 -1.604 RESID 15 (C): HA 4.925 4.925 5.609 -0.684 RESID 15 (C): CA 54.229 54.229 58.922 -4.693 RESID 15 (C): CB 39.173 39.173 28.653 10.520 RESID 15 (C): H 8.986 8.986 8.577 0.409 RESID 16 (C): HA 4.423 4.423 4.573 -0.150 RESID 16 (C): CA 52.994 52.994 60.178 -7.184 RESID 16 (C): CB 40.662 40.662 28.390 12.272 RESID 16 (C): H 9.018 9.018 8.987 0.031 RESID 17 (D): HA 4.218 4.218 4.618 -0.400 RESID 17 (D): CA 51.378 51.378 55.304 -3.926 RESID 17 (D): CB 37.397 37.397 40.426 -3.030 RESID 17 (D): H 9.414 9.414 8.305 1.109 RESID 18 (G): CA 43.836 43.836 45.174 -1.338 RESID 19 (L): HA 4.130 4.130 4.539 -0.409 RESID 19 (L): CA 53.875 53.875 54.382 -0.507 RESID 19 (L): CB 41.530 41.530 43.124 -1.594 RESID 19 (L): H 6.878 6.878 7.711 -0.833 RESID 20 (I): HA 4.015 4.015 4.218 -0.203 RESID 20 (I): CA 57.950 57.950 60.214 -2.264 RESID 20 (I): CB 40.182 40.182 40.938 -0.756 RESID 20 (I): H 8.102 8.102 8.408 -0.306 RESID 21 (C): HA 4.735 4.735 4.950 -0.215 RESID 21 (C): CA 53.258 53.258 58.775 -5.517 RESID 21 (C): CB 38.612 38.612 25.439 13.172 RESID 21 (C): H 8.516 8.516 8.679 -0.163 RESID 22 (Y): HA 4.404 4.404 4.644 -0.240 RESID 22 (Y): CA 56.386 56.386 56.533 -0.147 RESID 22 (Y): CB 39.225 39.225 39.145 0.080 RESID 22 (Y): H 8.859 8.859 9.412 -0.553 RESID 23 (P): HA 4.510 4.510 4.433 0.077 RESID 23 (P): CA 61.466 61.466 62.994 -1.528 RESID 23 (P): CB 27.705 27.705 29.555 -1.851 RESID 24 (T): HA 4.994 4.994 4.562 0.432 RESID 24 (T): CA 60.198 60.198 60.900 -0.702 RESID 24 (T): CB 68.850 68.850 70.910 -2.060 RESID 24 (T): H 7.959 7.959 8.070 -0.111 RESID 25 (F): HA 4.594 4.594 4.914 -0.320 RESID 25 (F): CA 53.270 53.270 55.031 -1.761 RESID 25 (F): CB 41.647 41.647 40.122 1.525 RESID 25 (F): H 8.297 8.297 8.593 -0.296 RESID 26 (P): HA 3.626 3.626 4.376 -0.750 RESID 26 (P): CA 62.856 62.856 64.042 -1.186 RESID 26 (P): CB 33.648 33.648 31.878 1.770 RESID 27 (E): HA 4.744 4.744 4.493 0.251 RESID 27 (E): CA 51.119 51.119 52.730 -1.611 RESID 27 (E): CB 28.919 28.919 30.398 -1.480 RESID 27 (E): H 7.227 7.227 8.033 -0.806 RESID 28 (P): HA 4.897 4.897 4.750 0.147 RESID 28 (P): CA 62.335 62.335 62.770 -0.435 RESID 28 (P): CB 32.209 32.209 32.464 -0.255 RESID 29 (I): HA 4.901 4.901 4.846 0.055 RESID 29 (I): CA 57.862 57.862 57.910 -0.048 RESID 29 (I): CB 42.462 42.462 41.129 1.333 RESID 29 (I): H 7.717 7.717 7.909 -0.192 RESID 30 (C): HA 5.485 5.485 5.177 0.308 RESID 30 (C): CA 54.566 54.566 58.515 -3.949 RESID 30 (C): CB 40.404 40.404 26.580 13.824 RESID 30 (C): H 8.439 8.439 8.447 -0.008 RESID 31 (G): CA 44.788 44.788 45.256 -0.468 RESID 31 (G): H 9.902 9.902 9.323 0.579 N HA C CA CB H RESID 4 (A): ----- -0.349 ----- -1.154 0.823 0.401 RESID 5 (E): ----- -0.349 ----- -1.841 -1.297 -1.099 RESID 6 (E): ----- -0.922 ----- 0.668 -0.818 -0.480 RESID 7 (G): ----- ----- ----- -0.027 ----- 0.273 RESID 8 (E): ----- -0.290 ----- -1.120 -2.579 0.090 RESID 9 (S): ----- -0.055 ----- -0.924 0.810 -0.284 RESID 10 (C): ----- 0.101 ----- -2.972 19.393 -0.880 RESID 11 (E): ----- -0.275 ----- -0.809 -0.375 -0.957 RESID 12 (V): ----- -0.246 ----- -1.505 -1.009 -0.146 RESID 13 (Y): ----- -0.360 ----- -0.077 -1.588 -0.763 RESID 14 (P): ----- -0.013 ----- -2.230 -1.604 ----- RESID 15 (C): ----- -0.684 ----- -4.693 10.520 0.409 RESID 16 (C): ----- -0.150 ----- -7.184 12.272 0.031 RESID 17 (D): ----- -0.400 ----- -3.926 -3.030 1.109 RESID 18 (G): ----- ----- ----- -1.338 ----- ----- RESID 19 (L): ----- -0.409 ----- -0.507 -1.594 -0.833 RESID 20 (I): ----- -0.203 ----- -2.264 -0.756 -0.306 RESID 21 (C): ----- -0.215 ----- -5.517 13.172 -0.163 RESID 22 (Y): ----- -0.240 ----- -0.147 0.080 -0.553 RESID 23 (P): ----- 0.077 ----- -1.528 -1.851 ----- RESID 24 (T): ----- 0.432 ----- -0.702 -2.060 -0.111 RESID 25 (F): ----- -0.320 ----- -1.761 1.525 -0.296 RESID 26 (P): ----- -0.750 ----- -1.186 1.770 ----- RESID 27 (E): ----- 0.251 ----- -1.611 -1.480 -0.806 RESID 28 (P): ----- 0.147 ----- -0.435 -0.255 ----- RESID 29 (I): ----- 0.055 ----- -0.048 1.333 -0.192 RESID 30 (C): ----- 0.308 ----- -3.949 13.824 -0.008 RESID 31 (G): ----- ----- ----- -0.468 ----- 0.579 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 32 Average Difference: 0.125 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 29 Average Difference: 1.845 +/- 1.851 ppm DATA CS_STAT_INFO CB RMS: 6.766 ppm Count: 26 Average Difference: -2.583 +/- 6.377 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 24 Average Difference: 0.203 +/- 0.540 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.806 0.183 RESID 3 (C): CA 52.524 52.524 56.757 -4.233 RESID 3 (C): CB 43.609 43.609 31.692 11.917 RESID 3 (C): H 7.762 7.762 7.662 0.100 RESID 4 (A): HA 4.326 4.326 4.676 -0.350 RESID 4 (A): CA 50.194 50.194 51.344 -1.150 RESID 4 (A): CB 20.591 20.591 19.764 0.827 RESID 4 (A): H 9.027 9.027 8.624 0.403 RESID 5 (E): HA 4.026 4.026 4.374 -0.348 RESID 5 (E): CA 53.176 53.176 55.019 -1.843 RESID 5 (E): CB 29.310 29.310 30.606 -1.296 RESID 5 (E): H 7.583 7.583 8.678 -1.095 RESID 6 (E): HA 3.540 3.540 4.464 -0.924 RESID 6 (E): CA 56.986 56.986 56.317 0.669 RESID 6 (E): CB 28.177 28.177 28.992 -0.815 RESID 6 (E): H 8.031 8.031 8.510 -0.479 RESID 7 (G): CA 44.986 44.986 44.881 0.105 RESID 7 (G): H 8.854 8.854 8.596 0.258 RESID 8 (E): HA 4.465 4.465 4.770 -0.305 RESID 8 (E): CA 52.956 52.956 54.700 -1.744 RESID 8 (E): CB 29.773 29.773 32.447 -2.674 RESID 8 (E): H 7.819 7.819 7.650 0.169 RESID 9 (S): HA 5.080 5.080 5.149 -0.069 RESID 9 (S): CA 56.778 56.778 58.394 -1.616 RESID 9 (S): CB 64.205 64.205 63.827 0.378 RESID 9 (S): H 8.284 8.284 8.609 -0.325 RESID 10 (C): HA 5.468 5.468 5.423 0.045 RESID 10 (C): CA 53.695 53.695 56.570 -2.875 RESID 10 (C): CB 45.676 45.676 26.244 19.432 RESID 10 (C): H 7.377 7.377 8.354 -0.977 RESID 11 (E): HA 3.903 3.903 4.203 -0.300 RESID 11 (E): CA 57.575 57.575 58.318 -0.743 RESID 11 (E): CB 28.668 28.668 29.182 -0.514 RESID 11 (E): H 7.544 7.544 8.429 -0.885 RESID 12 (V): HA 3.893 3.893 4.138 -0.245 RESID 12 (V): CA 61.433 61.433 63.018 -1.585 RESID 12 (V): CB 32.771 32.771 33.648 -0.877 RESID 12 (V): H 7.536 7.536 7.720 -0.184 RESID 13 (Y): HA 4.603 4.603 4.967 -0.364 RESID 13 (Y): CA 55.557 55.557 55.766 -0.209 RESID 13 (Y): CB 38.917 38.917 40.593 -1.676 RESID 13 (Y): H 7.213 7.213 8.033 -0.820 RESID 14 (P): HA 4.541 4.541 4.554 -0.013 RESID 14 (P): CA 60.415 60.415 62.647 -2.232 RESID 14 (P): CB 31.595 31.595 33.195 -1.600 RESID 15 (C): HA 4.925 4.925 5.608 -0.683 RESID 15 (C): CA 54.229 54.229 58.927 -4.698 RESID 15 (C): CB 39.173 39.173 28.643 10.530 RESID 15 (C): H 8.986 8.986 8.577 0.409 RESID 16 (C): HA 4.423 4.423 4.573 -0.150 RESID 16 (C): CA 52.994 52.994 60.181 -7.187 RESID 16 (C): CB 40.662 40.662 28.394 12.268 RESID 16 (C): H 9.018 9.018 8.988 0.030 RESID 17 (D): HA 4.218 4.218 4.619 -0.401 RESID 17 (D): CA 51.378 51.378 55.296 -3.918 RESID 17 (D): CB 37.397 37.397 40.428 -3.031 RESID 17 (D): H 9.414 9.414 8.304 1.110 RESID 18 (G): CA 43.836 43.836 45.173 -1.337 RESID 19 (L): HA 4.130 4.130 4.539 -0.409 RESID 19 (L): CA 53.875 53.875 54.374 -0.499 RESID 19 (L): CB 41.530 41.530 43.126 -1.596 RESID 19 (L): H 6.878 6.878 7.712 -0.834 RESID 20 (I): HA 4.015 4.015 4.218 -0.203 RESID 20 (I): CA 57.950 57.950 60.219 -2.269 RESID 20 (I): CB 40.182 40.182 40.933 -0.751 RESID 20 (I): H 8.102 8.102 8.403 -0.301 RESID 21 (C): HA 4.735 4.735 4.952 -0.217 RESID 21 (C): CA 53.258 53.258 58.767 -5.509 RESID 21 (C): CB 38.612 38.612 25.437 13.175 RESID 21 (C): H 8.516 8.516 8.679 -0.163 RESID 22 (Y): HA 4.404 4.404 4.641 -0.237 RESID 22 (Y): CA 56.386 56.386 56.543 -0.157 RESID 22 (Y): CB 39.225 39.225 39.139 0.085 RESID 22 (Y): H 8.859 8.859 9.414 -0.555 RESID 23 (P): HA 4.510 4.510 4.439 0.071 RESID 23 (P): CA 61.466 61.466 62.801 -1.335 RESID 23 (P): CB 27.705 27.705 29.962 -2.257 RESID 24 (T): HA 4.994 4.994 4.528 0.466 RESID 24 (T): CA 60.198 60.198 61.061 -0.863 RESID 24 (T): CB 68.850 68.850 70.877 -2.027 RESID 24 (T): H 7.959 7.959 8.174 -0.215 RESID 25 (F): HA 4.594 4.594 4.916 -0.322 RESID 25 (F): CA 53.270 53.270 55.075 -1.805 RESID 25 (F): CB 41.647 41.647 40.167 1.480 RESID 25 (F): H 8.297 8.297 8.510 -0.213 RESID 26 (P): HA 3.626 3.626 4.377 -0.751 RESID 26 (P): CA 62.856 62.856 64.037 -1.181 RESID 26 (P): CB 33.648 33.648 31.879 1.769 RESID 27 (E): HA 4.744 4.744 4.403 0.341 RESID 27 (E): CA 51.119 51.119 52.925 -1.806 RESID 27 (E): CB 28.919 28.919 30.416 -1.497 RESID 27 (E): H 7.227 7.227 7.946 -0.719 RESID 28 (P): HA 4.897 4.897 4.674 0.223 RESID 28 (P): CA 62.335 62.335 62.632 -0.297 RESID 28 (P): CB 32.209 32.209 32.473 -0.264 RESID 29 (I): HA 4.901 4.901 4.845 0.056 RESID 29 (I): CA 57.862 57.862 57.905 -0.043 RESID 29 (I): CB 42.462 42.462 41.120 1.343 RESID 29 (I): H 7.717 7.717 7.909 -0.192 RESID 30 (C): HA 5.485 5.485 5.175 0.310 RESID 30 (C): CA 54.566 54.566 58.519 -3.953 RESID 30 (C): CB 40.404 40.404 26.571 13.833 RESID 30 (C): H 8.439 8.439 8.451 -0.012 RESID 31 (G): CA 44.788 44.788 45.319 -0.531 RESID 31 (G): H 9.902 9.902 9.249 0.653 N HA C CA CB H RESID 4 (A): ----- -0.350 ----- -1.150 0.827 0.403 RESID 5 (E): ----- -0.348 ----- -1.843 -1.296 -1.095 RESID 6 (E): ----- -0.924 ----- 0.669 -0.815 -0.479 RESID 7 (G): ----- ----- ----- 0.105 ----- 0.258 RESID 8 (E): ----- -0.305 ----- -1.744 -2.674 0.169 RESID 9 (S): ----- -0.069 ----- -1.616 0.378 -0.325 RESID 10 (C): ----- 0.045 ----- -2.875 19.432 -0.977 RESID 11 (E): ----- -0.300 ----- -0.743 -0.514 -0.885 RESID 12 (V): ----- -0.245 ----- -1.585 -0.877 -0.184 RESID 13 (Y): ----- -0.364 ----- -0.209 -1.676 -0.820 RESID 14 (P): ----- -0.013 ----- -2.232 -1.600 ----- RESID 15 (C): ----- -0.683 ----- -4.698 10.530 0.409 RESID 16 (C): ----- -0.150 ----- -7.187 12.268 0.030 RESID 17 (D): ----- -0.401 ----- -3.918 -3.031 1.110 RESID 18 (G): ----- ----- ----- -1.337 ----- ----- RESID 19 (L): ----- -0.409 ----- -0.499 -1.596 -0.834 RESID 20 (I): ----- -0.203 ----- -2.269 -0.751 -0.301 RESID 21 (C): ----- -0.217 ----- -5.509 13.175 -0.163 RESID 22 (Y): ----- -0.237 ----- -0.157 0.085 -0.555 RESID 23 (P): ----- 0.071 ----- -1.335 -2.257 ----- RESID 24 (T): ----- 0.466 ----- -0.863 -2.027 -0.215 RESID 25 (F): ----- -0.322 ----- -1.805 1.480 -0.213 RESID 26 (P): ----- -0.751 ----- -1.181 1.769 ----- RESID 27 (E): ----- 0.341 ----- -1.806 -1.497 -0.719 RESID 28 (P): ----- 0.223 ----- -0.297 -0.264 ----- RESID 29 (I): ----- 0.056 ----- -0.043 1.343 -0.192 RESID 30 (C): ----- 0.310 ----- -3.953 13.833 -0.012 RESID 31 (G): ----- ----- ----- -0.531 ----- 0.653 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 32 Average Difference: 0.128 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.614 ppm Count: 29 Average Difference: 1.891 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 6.775 ppm Count: 26 Average Difference: -2.545 +/- 6.404 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 24 Average Difference: 0.202 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.809 0.180 RESID 3 (C): CA 52.524 52.524 56.778 -4.254 RESID 3 (C): CB 43.609 43.609 31.680 11.929 RESID 3 (C): H 7.762 7.762 7.699 0.063 RESID 4 (A): HA 4.326 4.326 4.677 -0.351 RESID 4 (A): CA 50.194 50.194 51.343 -1.149 RESID 4 (A): CB 20.591 20.591 19.779 0.812 RESID 4 (A): H 9.027 9.027 8.625 0.402 RESID 5 (E): HA 4.026 4.026 4.376 -0.350 RESID 5 (E): CA 53.176 53.176 55.014 -1.838 RESID 5 (E): CB 29.310 29.310 30.612 -1.302 RESID 5 (E): H 7.583 7.583 8.686 -1.103 RESID 6 (E): HA 3.540 3.540 4.463 -0.923 RESID 6 (E): CA 56.986 56.986 56.307 0.679 RESID 6 (E): CB 28.177 28.177 29.008 -0.831 RESID 6 (E): H 8.031 8.031 8.509 -0.478 RESID 7 (G): CA 44.986 44.986 45.014 -0.028 RESID 7 (G): H 8.854 8.854 8.584 0.270 RESID 8 (E): HA 4.465 4.465 4.742 -0.277 RESID 8 (E): CA 52.956 52.956 54.082 -1.126 RESID 8 (E): CB 29.773 29.773 32.213 -2.440 RESID 8 (E): H 7.819 7.819 7.729 0.090 RESID 9 (S): HA 5.080 5.080 5.157 -0.077 RESID 9 (S): CA 56.778 56.778 58.136 -1.358 RESID 9 (S): CB 64.205 64.205 63.635 0.570 RESID 9 (S): H 8.284 8.284 8.580 -0.296 RESID 10 (C): HA 5.468 5.468 5.395 0.073 RESID 10 (C): CA 53.695 53.695 56.629 -2.933 RESID 10 (C): CB 45.676 45.676 26.343 19.333 RESID 10 (C): H 7.377 7.377 8.263 -0.886 RESID 11 (E): HA 3.903 3.903 4.178 -0.275 RESID 11 (E): CA 57.575 57.575 58.382 -0.807 RESID 11 (E): CB 28.668 28.668 29.040 -0.372 RESID 11 (E): H 7.544 7.544 8.502 -0.958 RESID 12 (V): HA 3.893 3.893 4.139 -0.246 RESID 12 (V): CA 61.433 61.433 62.936 -1.503 RESID 12 (V): CB 32.771 32.771 33.782 -1.011 RESID 12 (V): H 7.536 7.536 7.682 -0.146 RESID 13 (Y): HA 4.603 4.603 4.962 -0.359 RESID 13 (Y): CA 55.557 55.557 55.632 -0.075 RESID 13 (Y): CB 38.917 38.917 40.510 -1.593 RESID 13 (Y): H 7.213 7.213 7.975 -0.762 RESID 14 (P): HA 4.541 4.541 4.554 -0.013 RESID 14 (P): CA 60.415 60.415 62.644 -2.229 RESID 14 (P): CB 31.595 31.595 33.196 -1.601 RESID 15 (C): HA 4.925 4.925 5.607 -0.682 RESID 15 (C): CA 54.229 54.229 58.926 -4.697 RESID 15 (C): CB 39.173 39.173 28.654 10.519 RESID 15 (C): H 8.986 8.986 8.576 0.410 RESID 16 (C): HA 4.423 4.423 4.590 -0.167 RESID 16 (C): CA 52.994 52.994 60.435 -7.441 RESID 16 (C): CB 40.662 40.662 28.320 12.342 RESID 16 (C): H 9.018 9.018 9.082 -0.064 RESID 17 (D): HA 4.218 4.218 4.624 -0.406 RESID 17 (D): CA 51.378 51.378 54.946 -3.568 RESID 17 (D): CB 37.397 37.397 40.474 -3.077 RESID 17 (D): H 9.414 9.414 8.314 1.100 RESID 18 (G): CA 43.836 43.836 45.174 -1.338 RESID 19 (L): HA 4.130 4.130 4.538 -0.408 RESID 19 (L): CA 53.875 53.875 54.387 -0.512 RESID 19 (L): CB 41.530 41.530 43.123 -1.593 RESID 19 (L): H 6.878 6.878 7.713 -0.835 RESID 20 (I): HA 4.015 4.015 4.218 -0.203 RESID 20 (I): CA 57.950 57.950 60.215 -2.265 RESID 20 (I): CB 40.182 40.182 40.941 -0.760 RESID 20 (I): H 8.102 8.102 8.406 -0.304 RESID 21 (C): HA 4.735 4.735 4.954 -0.219 RESID 21 (C): CA 53.258 53.258 58.767 -5.509 RESID 21 (C): CB 38.612 38.612 25.444 13.168 RESID 21 (C): H 8.516 8.516 8.677 -0.161 RESID 22 (Y): HA 4.404 4.404 4.644 -0.240 RESID 22 (Y): CA 56.386 56.386 56.530 -0.144 RESID 22 (Y): CB 39.225 39.225 39.144 0.081 RESID 22 (Y): H 8.859 8.859 9.413 -0.554 RESID 23 (P): HA 4.510 4.510 4.440 0.070 RESID 23 (P): CA 61.466 61.466 62.800 -1.334 RESID 23 (P): CB 27.705 27.705 29.962 -2.257 RESID 24 (T): HA 4.994 4.994 4.527 0.467 RESID 24 (T): CA 60.198 60.198 61.068 -0.869 RESID 24 (T): CB 68.850 68.850 70.873 -2.023 RESID 24 (T): H 7.959 7.959 8.174 -0.215 RESID 25 (F): HA 4.594 4.594 4.916 -0.322 RESID 25 (F): CA 53.270 53.270 55.076 -1.806 RESID 25 (F): CB 41.647 41.647 40.157 1.490 RESID 25 (F): H 8.297 8.297 8.511 -0.214 RESID 26 (P): HA 3.626 3.626 4.378 -0.752 RESID 26 (P): CA 62.856 62.856 64.036 -1.180 RESID 26 (P): CB 33.648 33.648 31.880 1.768 RESID 27 (E): HA 4.744 4.744 4.402 0.342 RESID 27 (E): CA 51.119 51.119 52.923 -1.804 RESID 27 (E): CB 28.919 28.919 30.419 -1.500 RESID 27 (E): H 7.227 7.227 7.944 -0.717 RESID 28 (P): HA 4.897 4.897 4.674 0.223 RESID 28 (P): CA 62.335 62.335 62.635 -0.299 RESID 28 (P): CB 32.209 32.209 32.473 -0.264 RESID 29 (I): HA 4.901 4.901 4.844 0.057 RESID 29 (I): CA 57.862 57.862 57.911 -0.049 RESID 29 (I): CB 42.462 42.462 41.133 1.329 RESID 29 (I): H 7.717 7.717 7.909 -0.192 RESID 30 (C): HA 5.485 5.485 5.179 0.306 RESID 30 (C): CA 54.566 54.566 58.516 -3.950 RESID 30 (C): CB 40.404 40.404 26.572 13.832 RESID 30 (C): H 8.439 8.439 8.447 -0.008 RESID 31 (G): CA 44.788 44.788 45.313 -0.525 RESID 31 (G): H 9.902 9.902 9.251 0.651 N HA C CA CB H RESID 4 (A): ----- -0.351 ----- -1.149 0.812 0.402 RESID 5 (E): ----- -0.350 ----- -1.838 -1.302 -1.103 RESID 6 (E): ----- -0.923 ----- 0.679 -0.831 -0.478 RESID 7 (G): ----- ----- ----- -0.028 ----- 0.270 RESID 8 (E): ----- -0.277 ----- -1.126 -2.440 0.090 RESID 9 (S): ----- -0.077 ----- -1.358 0.570 -0.296 RESID 10 (C): ----- 0.073 ----- -2.933 19.333 -0.886 RESID 11 (E): ----- -0.275 ----- -0.807 -0.372 -0.958 RESID 12 (V): ----- -0.246 ----- -1.503 -1.011 -0.146 RESID 13 (Y): ----- -0.359 ----- -0.075 -1.593 -0.762 RESID 14 (P): ----- -0.013 ----- -2.229 -1.601 ----- RESID 15 (C): ----- -0.682 ----- -4.697 10.519 0.410 RESID 16 (C): ----- -0.167 ----- -7.441 12.342 -0.064 RESID 17 (D): ----- -0.406 ----- -3.568 -3.077 1.100 RESID 18 (G): ----- ----- ----- -1.338 ----- ----- RESID 19 (L): ----- -0.408 ----- -0.512 -1.593 -0.835 RESID 20 (I): ----- -0.203 ----- -2.265 -0.760 -0.304 RESID 21 (C): ----- -0.219 ----- -5.509 13.168 -0.161 RESID 22 (Y): ----- -0.240 ----- -0.144 0.081 -0.554 RESID 23 (P): ----- 0.070 ----- -1.334 -2.257 ----- RESID 24 (T): ----- 0.467 ----- -0.869 -2.023 -0.215 RESID 25 (F): ----- -0.322 ----- -1.806 1.490 -0.214 RESID 26 (P): ----- -0.752 ----- -1.180 1.768 ----- RESID 27 (E): ----- 0.342 ----- -1.804 -1.500 -0.717 RESID 28 (P): ----- 0.223 ----- -0.299 -0.264 ----- RESID 29 (I): ----- 0.057 ----- -0.049 1.329 -0.192 RESID 30 (C): ----- 0.306 ----- -3.950 13.832 -0.008 RESID 31 (G): ----- ----- ----- -0.525 ----- 0.651 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 32 Average Difference: 0.125 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.606 ppm Count: 29 Average Difference: 1.859 +/- 1.859 ppm DATA CS_STAT_INFO CB RMS: 6.767 ppm Count: 26 Average Difference: -2.560 +/- 6.388 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 24 Average Difference: 0.204 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.806 0.183 RESID 3 (C): CA 52.524 52.524 56.756 -4.232 RESID 3 (C): CB 43.609 43.609 31.692 11.917 RESID 3 (C): H 7.762 7.762 7.661 0.101 RESID 4 (A): HA 4.326 4.326 4.672 -0.346 RESID 4 (A): CA 50.194 50.194 51.353 -1.159 RESID 4 (A): CB 20.591 20.591 19.738 0.853 RESID 4 (A): H 9.027 9.027 8.624 0.403 RESID 5 (E): HA 4.026 4.026 4.366 -0.340 RESID 5 (E): CA 53.176 53.176 55.050 -1.874 RESID 5 (E): CB 29.310 29.310 30.572 -1.262 RESID 5 (E): H 7.583 7.583 8.673 -1.090 RESID 6 (E): HA 3.540 3.540 4.472 -0.932 RESID 6 (E): CA 56.986 56.986 56.309 0.677 RESID 6 (E): CB 28.177 28.177 28.998 -0.821 RESID 6 (E): H 8.031 8.031 8.511 -0.480 RESID 7 (G): CA 44.986 44.986 45.006 -0.020 RESID 7 (G): H 8.854 8.854 8.580 0.274 RESID 8 (E): HA 4.465 4.465 4.704 -0.239 RESID 8 (E): CA 52.956 52.956 54.275 -1.319 RESID 8 (E): CB 29.773 29.773 32.385 -2.612 RESID 8 (E): H 7.819 7.819 7.739 0.080 RESID 9 (S): HA 5.080 5.080 5.169 -0.089 RESID 9 (S): CA 56.778 56.778 58.358 -1.579 RESID 9 (S): CB 64.205 64.205 63.832 0.373 RESID 9 (S): H 8.284 8.284 8.604 -0.320 RESID 10 (C): HA 5.468 5.468 5.416 0.052 RESID 10 (C): CA 53.695 53.695 56.576 -2.881 RESID 10 (C): CB 45.676 45.676 26.231 19.445 RESID 10 (C): H 7.377 7.377 8.366 -0.989 RESID 11 (E): HA 3.903 3.903 4.205 -0.302 RESID 11 (E): CA 57.575 57.575 58.309 -0.734 RESID 11 (E): CB 28.668 28.668 29.184 -0.516 RESID 11 (E): H 7.544 7.544 8.424 -0.880 RESID 12 (V): HA 3.893 3.893 4.136 -0.243 RESID 12 (V): CA 61.433 61.433 63.015 -1.582 RESID 12 (V): CB 32.771 32.771 33.630 -0.859 RESID 12 (V): H 7.536 7.536 7.728 -0.192 RESID 13 (Y): HA 4.603 4.603 4.966 -0.363 RESID 13 (Y): CA 55.557 55.557 55.766 -0.209 RESID 13 (Y): CB 38.917 38.917 40.603 -1.686 RESID 13 (Y): H 7.213 7.213 8.031 -0.818 RESID 14 (P): HA 4.541 4.541 4.555 -0.014 RESID 14 (P): CA 60.415 60.415 62.641 -2.226 RESID 14 (P): CB 31.595 31.595 33.199 -1.604 RESID 15 (C): HA 4.925 4.925 5.604 -0.679 RESID 15 (C): CA 54.229 54.229 58.915 -4.686 RESID 15 (C): CB 39.173 39.173 28.642 10.531 RESID 15 (C): H 8.986 8.986 8.575 0.411 RESID 16 (C): HA 4.423 4.423 4.573 -0.150 RESID 16 (C): CA 52.994 52.994 60.188 -7.194 RESID 16 (C): CB 40.662 40.662 28.392 12.270 RESID 16 (C): H 9.018 9.018 8.984 0.034 RESID 17 (D): HA 4.218 4.218 4.619 -0.401 RESID 17 (D): CA 51.378 51.378 55.293 -3.915 RESID 17 (D): CB 37.397 37.397 40.429 -3.032 RESID 17 (D): H 9.414 9.414 8.301 1.113 RESID 18 (G): CA 43.836 43.836 45.172 -1.336 RESID 19 (L): HA 4.130 4.130 4.540 -0.410 RESID 19 (L): CA 53.875 53.875 54.383 -0.507 RESID 19 (L): CB 41.530 41.530 43.125 -1.595 RESID 19 (L): H 6.878 6.878 7.710 -0.832 RESID 20 (I): HA 4.015 4.015 4.216 -0.201 RESID 20 (I): CA 57.950 57.950 60.214 -2.264 RESID 20 (I): CB 40.182 40.182 40.929 -0.747 RESID 20 (I): H 8.102 8.102 8.413 -0.311 RESID 21 (C): HA 4.735 4.735 4.935 -0.200 RESID 21 (C): CA 53.258 53.258 58.774 -5.516 RESID 21 (C): CB 38.612 38.612 25.437 13.175 RESID 21 (C): H 8.516 8.516 8.677 -0.161 RESID 22 (Y): HA 4.404 4.404 4.648 -0.244 RESID 22 (Y): CA 56.386 56.386 56.511 -0.125 RESID 22 (Y): CB 39.225 39.225 39.146 0.079 RESID 22 (Y): H 8.859 8.859 9.406 -0.547 RESID 23 (P): HA 4.510 4.510 4.435 0.075 RESID 23 (P): CA 61.466 61.466 62.997 -1.531 RESID 23 (P): CB 27.705 27.705 29.551 -1.846 RESID 24 (T): HA 4.994 4.994 4.559 0.435 RESID 24 (T): CA 60.198 60.198 60.907 -0.709 RESID 24 (T): CB 68.850 68.850 70.902 -2.052 RESID 24 (T): H 7.959 7.959 8.072 -0.113 RESID 25 (F): HA 4.594 4.594 4.920 -0.326 RESID 25 (F): CA 53.270 53.270 54.963 -1.693 RESID 25 (F): CB 41.647 41.647 40.199 1.448 RESID 25 (F): H 8.297 8.297 8.584 -0.287 RESID 26 (P): HA 3.626 3.626 4.365 -0.739 RESID 26 (P): CA 62.856 62.856 64.278 -1.422 RESID 26 (P): CB 33.648 33.648 31.819 1.829 RESID 27 (E): HA 4.744 4.744 4.466 0.278 RESID 27 (E): CA 51.119 51.119 52.708 -1.589 RESID 27 (E): CB 28.919 28.919 30.163 -1.244 RESID 27 (E): H 7.227 7.227 8.126 -0.899 RESID 28 (P): HA 4.897 4.897 4.728 0.169 RESID 28 (P): CA 62.335 62.335 62.801 -0.466 RESID 28 (P): CB 32.209 32.209 32.612 -0.403 RESID 29 (I): HA 4.901 4.901 4.872 0.029 RESID 29 (I): CA 57.862 57.862 57.850 0.012 RESID 29 (I): CB 42.462 42.462 41.123 1.339 RESID 29 (I): H 7.717 7.717 7.887 -0.170 RESID 30 (C): HA 5.485 5.485 5.175 0.310 RESID 30 (C): CA 54.566 54.566 58.542 -3.977 RESID 30 (C): CB 40.404 40.404 26.547 13.857 RESID 30 (C): H 8.439 8.439 8.441 -0.002 RESID 31 (G): CA 44.788 44.788 45.250 -0.462 RESID 31 (G): H 9.902 9.902 9.328 0.574 N HA C CA CB H RESID 4 (A): ----- -0.346 ----- -1.159 0.853 0.403 RESID 5 (E): ----- -0.340 ----- -1.874 -1.262 -1.090 RESID 6 (E): ----- -0.932 ----- 0.677 -0.821 -0.480 RESID 7 (G): ----- ----- ----- -0.020 ----- 0.274 RESID 8 (E): ----- -0.239 ----- -1.319 -2.612 0.080 RESID 9 (S): ----- -0.089 ----- -1.579 0.373 -0.320 RESID 10 (C): ----- 0.052 ----- -2.881 19.445 -0.989 RESID 11 (E): ----- -0.302 ----- -0.734 -0.516 -0.880 RESID 12 (V): ----- -0.243 ----- -1.582 -0.859 -0.192 RESID 13 (Y): ----- -0.363 ----- -0.209 -1.686 -0.818 RESID 14 (P): ----- -0.014 ----- -2.226 -1.604 ----- RESID 15 (C): ----- -0.679 ----- -4.686 10.531 0.411 RESID 16 (C): ----- -0.150 ----- -7.194 12.270 0.034 RESID 17 (D): ----- -0.401 ----- -3.915 -3.032 1.113 RESID 18 (G): ----- ----- ----- -1.336 ----- ----- RESID 19 (L): ----- -0.410 ----- -0.507 -1.595 -0.832 RESID 20 (I): ----- -0.201 ----- -2.264 -0.747 -0.311 RESID 21 (C): ----- -0.200 ----- -5.516 13.175 -0.161 RESID 22 (Y): ----- -0.244 ----- -0.125 0.079 -0.547 RESID 23 (P): ----- 0.075 ----- -1.531 -1.846 ----- RESID 24 (T): ----- 0.435 ----- -0.709 -2.052 -0.113 RESID 25 (F): ----- -0.326 ----- -1.693 1.448 -0.287 RESID 26 (P): ----- -0.739 ----- -1.422 1.829 ----- RESID 27 (E): ----- 0.278 ----- -1.589 -1.244 -0.899 RESID 28 (P): ----- 0.169 ----- -0.466 -0.403 ----- RESID 29 (I): ----- 0.029 ----- 0.012 1.339 -0.170 RESID 30 (C): ----- 0.310 ----- -3.977 13.857 -0.002 RESID 31 (G): ----- ----- ----- -0.462 ----- 0.574 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 32 Average Difference: 0.126 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.606 ppm Count: 29 Average Difference: 1.880 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 6.772 ppm Count: 26 Average Difference: -2.571 +/- 6.389 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 24 Average Difference: 0.212 +/- 0.549 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.804 0.185 RESID 3 (C): CA 52.524 52.524 56.752 -4.228 RESID 3 (C): CB 43.609 43.609 31.680 11.929 RESID 3 (C): H 7.762 7.762 7.665 0.097 RESID 4 (A): HA 4.326 4.326 4.669 -0.343 RESID 4 (A): CA 50.194 50.194 51.361 -1.167 RESID 4 (A): CB 20.591 20.591 19.796 0.795 RESID 4 (A): H 9.027 9.027 8.584 0.443 RESID 5 (E): HA 4.026 4.026 4.381 -0.355 RESID 5 (E): CA 53.176 53.176 55.005 -1.829 RESID 5 (E): CB 29.310 29.310 30.627 -1.317 RESID 5 (E): H 7.583 7.583 8.697 -1.114 RESID 6 (E): HA 3.540 3.540 4.465 -0.925 RESID 6 (E): CA 56.986 56.986 56.301 0.685 RESID 6 (E): CB 28.177 28.177 29.015 -0.838 RESID 6 (E): H 8.031 8.031 8.514 -0.483 RESID 7 (G): CA 44.986 44.986 45.016 -0.030 RESID 7 (G): H 8.854 8.854 8.595 0.259 RESID 8 (E): HA 4.465 4.465 4.704 -0.239 RESID 8 (E): CA 52.956 52.956 54.365 -1.409 RESID 8 (E): CB 29.773 29.773 32.661 -2.888 RESID 8 (E): H 7.819 7.819 7.738 0.081 RESID 9 (S): HA 5.080 5.080 5.134 -0.054 RESID 9 (S): CA 56.778 56.778 58.054 -1.276 RESID 9 (S): CB 64.205 64.205 63.902 0.303 RESID 9 (S): H 8.284 8.284 8.587 -0.303 RESID 10 (C): HA 5.468 5.468 5.356 0.112 RESID 10 (C): CA 53.695 53.695 56.493 -2.798 RESID 10 (C): CB 45.676 45.676 26.456 19.220 RESID 10 (C): H 7.377 7.377 8.348 -0.971 RESID 11 (E): HA 3.903 3.903 4.200 -0.297 RESID 11 (E): CA 57.575 57.575 58.317 -0.742 RESID 11 (E): CB 28.668 28.668 29.403 -0.735 RESID 11 (E): H 7.544 7.544 8.419 -0.875 RESID 12 (V): HA 3.893 3.893 4.105 -0.212 RESID 12 (V): CA 61.433 61.433 63.015 -1.582 RESID 12 (V): CB 32.771 32.771 33.351 -0.580 RESID 12 (V): H 7.536 7.536 7.737 -0.201 RESID 13 (Y): HA 4.603 4.603 4.962 -0.359 RESID 13 (Y): CA 55.557 55.557 55.727 -0.170 RESID 13 (Y): CB 38.917 38.917 40.454 -1.537 RESID 13 (Y): H 7.213 7.213 8.034 -0.821 RESID 14 (P): HA 4.541 4.541 4.603 -0.062 RESID 14 (P): CA 60.415 60.415 62.494 -2.079 RESID 14 (P): CB 31.595 31.595 33.169 -1.574 RESID 15 (C): HA 4.925 4.925 5.627 -0.702 RESID 15 (C): CA 54.229 54.229 58.794 -4.565 RESID 15 (C): CB 39.173 39.173 28.816 10.357 RESID 15 (C): H 8.986 8.986 8.554 0.432 RESID 16 (C): HA 4.423 4.423 4.539 -0.116 RESID 16 (C): CA 52.994 52.994 59.929 -6.935 RESID 16 (C): CB 40.662 40.662 28.192 12.470 RESID 16 (C): H 9.018 9.018 8.950 0.068 RESID 17 (D): HA 4.218 4.218 4.616 -0.398 RESID 17 (D): CA 51.378 51.378 55.314 -3.936 RESID 17 (D): CB 37.397 37.397 40.423 -3.026 RESID 17 (D): H 9.414 9.414 8.306 1.108 RESID 18 (G): CA 43.836 43.836 45.173 -1.337 RESID 19 (L): HA 4.130 4.130 4.546 -0.416 RESID 19 (L): CA 53.875 53.875 54.383 -0.508 RESID 19 (L): CB 41.530 41.530 43.132 -1.602 RESID 19 (L): H 6.878 6.878 7.707 -0.829 RESID 20 (I): HA 4.015 4.015 4.221 -0.206 RESID 20 (I): CA 57.950 57.950 60.173 -2.224 RESID 20 (I): CB 40.182 40.182 41.004 -0.822 RESID 20 (I): H 8.102 8.102 8.437 -0.335 RESID 21 (C): HA 4.735 4.735 4.932 -0.197 RESID 21 (C): CA 53.258 53.258 58.794 -5.536 RESID 21 (C): CB 38.612 38.612 25.412 13.200 RESID 21 (C): H 8.516 8.516 8.684 -0.168 RESID 22 (Y): HA 4.404 4.404 4.645 -0.241 RESID 22 (Y): CA 56.386 56.386 56.517 -0.131 RESID 22 (Y): CB 39.225 39.225 39.134 0.091 RESID 22 (Y): H 8.859 8.859 9.402 -0.543 RESID 23 (P): HA 4.510 4.510 4.441 0.069 RESID 23 (P): CA 61.466 61.466 62.790 -1.324 RESID 23 (P): CB 27.705 27.705 29.952 -2.247 RESID 24 (T): HA 4.994 4.994 4.524 0.470 RESID 24 (T): CA 60.198 60.198 61.102 -0.904 RESID 24 (T): CB 68.850 68.850 70.838 -1.988 RESID 24 (T): H 7.959 7.959 8.170 -0.211 RESID 25 (F): HA 4.594 4.594 4.916 -0.322 RESID 25 (F): CA 53.270 53.270 55.087 -1.817 RESID 25 (F): CB 41.647 41.647 40.120 1.527 RESID 25 (F): H 8.297 8.297 8.512 -0.215 RESID 26 (P): HA 3.626 3.626 4.378 -0.752 RESID 26 (P): CA 62.856 62.856 64.029 -1.173 RESID 26 (P): CB 33.648 33.648 31.878 1.770 RESID 27 (E): HA 4.744 4.744 4.468 0.276 RESID 27 (E): CA 51.119 51.119 52.739 -1.620 RESID 27 (E): CB 28.919 28.919 30.565 -1.646 RESID 27 (E): H 7.227 7.227 8.027 -0.800 RESID 28 (P): HA 4.897 4.897 4.734 0.163 RESID 28 (P): CA 62.335 62.335 62.764 -0.429 RESID 28 (P): CB 32.209 32.209 32.588 -0.379 RESID 29 (I): HA 4.901 4.901 4.868 0.033 RESID 29 (I): CA 57.862 57.862 57.880 -0.018 RESID 29 (I): CB 42.462 42.462 41.256 1.206 RESID 29 (I): H 7.717 7.717 7.885 -0.168 RESID 30 (C): HA 5.485 5.485 5.160 0.325 RESID 30 (C): CA 54.566 54.566 58.568 -4.002 RESID 30 (C): CB 40.404 40.404 26.508 13.896 RESID 30 (C): H 8.439 8.439 8.436 0.003 RESID 31 (G): CA 44.788 44.788 45.285 -0.497 RESID 31 (G): H 9.902 9.902 9.251 0.651 N HA C CA CB H RESID 4 (A): ----- -0.343 ----- -1.167 0.795 0.443 RESID 5 (E): ----- -0.355 ----- -1.829 -1.317 -1.114 RESID 6 (E): ----- -0.925 ----- 0.685 -0.838 -0.483 RESID 7 (G): ----- ----- ----- -0.030 ----- 0.259 RESID 8 (E): ----- -0.239 ----- -1.409 -2.888 0.081 RESID 9 (S): ----- -0.054 ----- -1.276 0.303 -0.303 RESID 10 (C): ----- 0.112 ----- -2.798 19.220 -0.971 RESID 11 (E): ----- -0.297 ----- -0.742 -0.735 -0.875 RESID 12 (V): ----- -0.212 ----- -1.582 -0.580 -0.201 RESID 13 (Y): ----- -0.359 ----- -0.170 -1.537 -0.821 RESID 14 (P): ----- -0.062 ----- -2.079 -1.574 ----- RESID 15 (C): ----- -0.702 ----- -4.565 10.357 0.432 RESID 16 (C): ----- -0.116 ----- -6.935 12.470 0.068 RESID 17 (D): ----- -0.398 ----- -3.936 -3.026 1.108 RESID 18 (G): ----- ----- ----- -1.337 ----- ----- RESID 19 (L): ----- -0.416 ----- -0.508 -1.602 -0.829 RESID 20 (I): ----- -0.206 ----- -2.224 -0.822 -0.335 RESID 21 (C): ----- -0.197 ----- -5.536 13.200 -0.168 RESID 22 (Y): ----- -0.241 ----- -0.131 0.091 -0.543 RESID 23 (P): ----- 0.069 ----- -1.324 -2.247 ----- RESID 24 (T): ----- 0.470 ----- -0.904 -1.988 -0.211 RESID 25 (F): ----- -0.322 ----- -1.817 1.527 -0.215 RESID 26 (P): ----- -0.752 ----- -1.173 1.770 ----- RESID 27 (E): ----- 0.276 ----- -1.620 -1.646 -0.800 RESID 28 (P): ----- 0.163 ----- -0.429 -0.379 ----- RESID 29 (I): ----- 0.033 ----- -0.018 1.206 -0.168 RESID 30 (C): ----- 0.325 ----- -4.002 13.896 0.003 RESID 31 (G): ----- ----- ----- -0.497 ----- 0.651 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 32 Average Difference: 0.126 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.562 ppm Count: 29 Average Difference: 1.848 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 6.766 ppm Count: 26 Average Difference: -2.523 +/- 6.402 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 24 Average Difference: 0.204 +/- 0.551 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.806 0.183 RESID 3 (C): CA 52.524 52.524 56.742 -4.218 RESID 3 (C): CB 43.609 43.609 31.693 11.916 RESID 3 (C): H 7.762 7.762 7.664 0.098 RESID 4 (A): HA 4.326 4.326 4.661 -0.335 RESID 4 (A): CA 50.194 50.194 51.392 -1.198 RESID 4 (A): CB 20.591 20.591 19.756 0.835 RESID 4 (A): H 9.027 9.027 8.598 0.429 RESID 5 (E): HA 4.026 4.026 4.349 -0.323 RESID 5 (E): CA 53.176 53.176 55.068 -1.892 RESID 5 (E): CB 29.310 29.310 30.585 -1.275 RESID 5 (E): H 7.583 7.583 8.706 -1.123 RESID 6 (E): HA 3.540 3.540 4.445 -0.905 RESID 6 (E): CA 56.986 56.986 56.132 0.854 RESID 6 (E): CB 28.177 28.177 28.462 -0.285 RESID 6 (E): H 8.031 8.031 8.472 -0.441 RESID 7 (G): CA 44.986 44.986 45.017 -0.031 RESID 7 (G): H 8.854 8.854 8.458 0.396 RESID 8 (E): HA 4.465 4.465 4.750 -0.285 RESID 8 (E): CA 52.956 52.956 54.058 -1.102 RESID 8 (E): CB 29.773 29.773 32.182 -2.409 RESID 8 (E): H 7.819 7.819 7.727 0.092 RESID 9 (S): HA 5.080 5.080 5.158 -0.078 RESID 9 (S): CA 56.778 56.778 57.840 -1.062 RESID 9 (S): CB 64.205 64.205 63.491 0.714 RESID 9 (S): H 8.284 8.284 8.571 -0.287 RESID 10 (C): HA 5.468 5.468 5.376 0.092 RESID 10 (C): CA 53.695 53.695 56.642 -2.947 RESID 10 (C): CB 45.676 45.676 26.379 19.297 RESID 10 (C): H 7.377 7.377 8.228 -0.851 RESID 11 (E): HA 3.903 3.903 4.194 -0.291 RESID 11 (E): CA 57.575 57.575 58.332 -0.757 RESID 11 (E): CB 28.668 28.668 29.156 -0.488 RESID 11 (E): H 7.544 7.544 8.423 -0.879 RESID 12 (V): HA 3.893 3.893 4.134 -0.241 RESID 12 (V): CA 61.433 61.433 62.997 -1.564 RESID 12 (V): CB 32.771 32.771 33.620 -0.849 RESID 12 (V): H 7.536 7.536 7.717 -0.181 RESID 13 (Y): HA 4.603 4.603 4.965 -0.362 RESID 13 (Y): CA 55.557 55.557 55.767 -0.210 RESID 13 (Y): CB 38.917 38.917 40.632 -1.715 RESID 13 (Y): H 7.213 7.213 8.020 -0.807 RESID 14 (P): HA 4.541 4.541 4.556 -0.015 RESID 14 (P): CA 60.415 60.415 62.631 -2.216 RESID 14 (P): CB 31.595 31.595 33.214 -1.619 RESID 15 (C): HA 4.925 4.925 5.577 -0.652 RESID 15 (C): CA 54.229 54.229 58.891 -4.662 RESID 15 (C): CB 39.173 39.173 28.655 10.518 RESID 15 (C): H 8.986 8.986 8.570 0.416 RESID 16 (C): HA 4.423 4.423 4.592 -0.169 RESID 16 (C): CA 52.994 52.994 60.377 -7.383 RESID 16 (C): CB 40.662 40.662 28.342 12.320 RESID 16 (C): H 9.018 9.018 9.040 -0.022 RESID 17 (D): HA 4.218 4.218 4.624 -0.406 RESID 17 (D): CA 51.378 51.378 54.952 -3.574 RESID 17 (D): CB 37.397 37.397 40.458 -3.061 RESID 17 (D): H 9.414 9.414 8.311 1.103 RESID 18 (G): CA 43.836 43.836 45.178 -1.342 RESID 19 (L): HA 4.130 4.130 4.585 -0.455 RESID 19 (L): CA 53.875 53.875 54.346 -0.471 RESID 19 (L): CB 41.530 41.530 43.265 -1.735 RESID 19 (L): H 6.878 6.878 7.707 -0.829 RESID 20 (I): HA 4.015 4.015 4.225 -0.210 RESID 20 (I): CA 57.950 57.950 59.971 -2.021 RESID 20 (I): CB 40.182 40.182 41.041 -0.859 RESID 20 (I): H 8.102 8.102 8.433 -0.331 RESID 21 (C): HA 4.735 4.735 4.902 -0.167 RESID 21 (C): CA 53.258 53.258 58.971 -5.713 RESID 21 (C): CB 38.612 38.612 25.334 13.278 RESID 21 (C): H 8.516 8.516 8.690 -0.174 RESID 22 (Y): HA 4.404 4.404 4.643 -0.239 RESID 22 (Y): CA 56.386 56.386 56.530 -0.144 RESID 22 (Y): CB 39.225 39.225 39.127 0.098 RESID 22 (Y): H 8.859 8.859 9.429 -0.570 RESID 23 (P): HA 4.510 4.510 4.420 0.090 RESID 23 (P): CA 61.466 61.466 62.834 -1.368 RESID 23 (P): CB 27.705 27.705 29.851 -2.146 RESID 24 (T): HA 4.994 4.994 4.587 0.407 RESID 24 (T): CA 60.198 60.198 61.196 -0.998 RESID 24 (T): CB 68.850 68.850 70.950 -2.100 RESID 24 (T): H 7.959 7.959 8.078 -0.119 RESID 25 (F): HA 4.594 4.594 4.874 -0.280 RESID 25 (F): CA 53.270 53.270 55.057 -1.787 RESID 25 (F): CB 41.647 41.647 40.194 1.453 RESID 25 (F): H 8.297 8.297 8.492 -0.195 RESID 26 (P): HA 3.626 3.626 4.366 -0.740 RESID 26 (P): CA 62.856 62.856 64.276 -1.420 RESID 26 (P): CB 33.648 33.648 31.818 1.830 RESID 27 (E): HA 4.744 4.744 4.488 0.256 RESID 27 (E): CA 51.119 51.119 52.719 -1.600 RESID 27 (E): CB 28.919 28.919 30.177 -1.258 RESID 27 (E): H 7.227 7.227 8.109 -0.882 RESID 28 (P): HA 4.897 4.897 4.761 0.136 RESID 28 (P): CA 62.335 62.335 62.791 -0.456 RESID 28 (P): CB 32.209 32.209 32.516 -0.307 RESID 29 (I): HA 4.901 4.901 4.842 0.059 RESID 29 (I): CA 57.862 57.862 57.902 -0.040 RESID 29 (I): CB 42.462 42.462 41.095 1.367 RESID 29 (I): H 7.717 7.717 7.908 -0.191 RESID 30 (C): HA 5.485 5.485 5.066 0.419 RESID 30 (C): CA 54.566 54.566 58.610 -4.044 RESID 30 (C): CB 40.404 40.404 26.451 13.953 RESID 30 (C): H 8.439 8.439 8.429 0.010 RESID 31 (G): CA 44.788 44.788 45.256 -0.468 RESID 31 (G): H 9.902 9.902 9.213 0.689 N HA C CA CB H RESID 4 (A): ----- -0.335 ----- -1.198 0.835 0.429 RESID 5 (E): ----- -0.323 ----- -1.892 -1.275 -1.123 RESID 6 (E): ----- -0.905 ----- 0.854 -0.285 -0.441 RESID 7 (G): ----- ----- ----- -0.031 ----- 0.396 RESID 8 (E): ----- -0.285 ----- -1.102 -2.409 0.092 RESID 9 (S): ----- -0.078 ----- -1.062 0.714 -0.287 RESID 10 (C): ----- 0.092 ----- -2.947 19.297 -0.851 RESID 11 (E): ----- -0.291 ----- -0.757 -0.488 -0.879 RESID 12 (V): ----- -0.241 ----- -1.564 -0.849 -0.181 RESID 13 (Y): ----- -0.362 ----- -0.210 -1.715 -0.807 RESID 14 (P): ----- -0.015 ----- -2.216 -1.619 ----- RESID 15 (C): ----- -0.652 ----- -4.662 10.518 0.416 RESID 16 (C): ----- -0.169 ----- -7.383 12.320 -0.022 RESID 17 (D): ----- -0.406 ----- -3.574 -3.061 1.103 RESID 18 (G): ----- ----- ----- -1.342 ----- ----- RESID 19 (L): ----- -0.455 ----- -0.471 -1.735 -0.829 RESID 20 (I): ----- -0.210 ----- -2.021 -0.859 -0.331 RESID 21 (C): ----- -0.167 ----- -5.713 13.278 -0.174 RESID 22 (Y): ----- -0.239 ----- -0.144 0.098 -0.570 RESID 23 (P): ----- 0.090 ----- -1.368 -2.146 ----- RESID 24 (T): ----- 0.407 ----- -0.998 -2.100 -0.119 RESID 25 (F): ----- -0.280 ----- -1.787 1.453 -0.195 RESID 26 (P): ----- -0.740 ----- -1.420 1.830 ----- RESID 27 (E): ----- 0.256 ----- -1.600 -1.258 -0.882 RESID 28 (P): ----- 0.136 ----- -0.456 -0.307 ----- RESID 29 (I): ----- 0.059 ----- -0.040 1.367 -0.191 RESID 30 (C): ----- 0.419 ----- -4.044 13.953 0.010 RESID 31 (G): ----- ----- ----- -0.468 ----- 0.689 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 32 Average Difference: 0.126 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.611 ppm Count: 29 Average Difference: 1.856 +/- 1.869 ppm DATA CS_STAT_INFO CB RMS: 6.777 ppm Count: 26 Average Difference: -2.595 +/- 6.384 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 24 Average Difference: 0.194 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.805 0.184 RESID 3 (C): CA 52.524 52.524 56.733 -4.210 RESID 3 (C): CB 43.609 43.609 31.694 11.915 RESID 3 (C): H 7.762 7.762 7.683 0.079 RESID 4 (A): HA 4.326 4.326 4.663 -0.337 RESID 4 (A): CA 50.194 50.194 51.385 -1.191 RESID 4 (A): CB 20.591 20.591 19.782 0.809 RESID 4 (A): H 9.027 9.027 8.604 0.423 RESID 5 (E): HA 4.026 4.026 4.406 -0.380 RESID 5 (E): CA 53.176 53.176 55.060 -1.884 RESID 5 (E): CB 29.310 29.310 30.591 -1.282 RESID 5 (E): H 7.583 7.583 8.677 -1.094 RESID 6 (E): HA 3.540 3.540 4.505 -0.965 RESID 6 (E): CA 56.986 56.986 56.704 0.282 RESID 6 (E): CB 28.177 28.177 29.319 -1.142 RESID 6 (E): H 8.031 8.031 8.479 -0.448 RESID 7 (G): CA 44.986 44.986 45.062 -0.076 RESID 7 (G): H 8.854 8.854 8.563 0.291 RESID 8 (E): HA 4.465 4.465 4.754 -0.289 RESID 8 (E): CA 52.956 52.956 54.026 -1.070 RESID 8 (E): CB 29.773 29.773 32.144 -2.370 RESID 8 (E): H 7.819 7.819 7.722 0.097 RESID 9 (S): HA 5.080 5.080 5.168 -0.088 RESID 9 (S): CA 56.778 56.778 57.645 -0.867 RESID 9 (S): CB 64.205 64.205 63.404 0.801 RESID 9 (S): H 8.284 8.284 8.567 -0.283 RESID 10 (C): HA 5.468 5.468 5.394 0.074 RESID 10 (C): CA 53.695 53.695 56.638 -2.943 RESID 10 (C): CB 45.676 45.676 26.349 19.327 RESID 10 (C): H 7.377 7.377 8.243 -0.866 RESID 11 (E): HA 3.903 3.903 4.201 -0.298 RESID 11 (E): CA 57.575 57.575 58.355 -0.780 RESID 11 (E): CB 28.668 28.668 29.190 -0.522 RESID 11 (E): H 7.544 7.544 8.433 -0.889 RESID 12 (V): HA 3.893 3.893 4.130 -0.237 RESID 12 (V): CA 61.433 61.433 63.007 -1.574 RESID 12 (V): CB 32.771 32.771 33.584 -0.813 RESID 12 (V): H 7.536 7.536 7.728 -0.192 RESID 13 (Y): HA 4.603 4.603 4.966 -0.363 RESID 13 (Y): CA 55.557 55.557 55.755 -0.198 RESID 13 (Y): CB 38.917 38.917 40.603 -1.686 RESID 13 (Y): H 7.213 7.213 8.030 -0.817 RESID 14 (P): HA 4.541 4.541 4.559 -0.018 RESID 14 (P): CA 60.415 60.415 62.634 -2.219 RESID 14 (P): CB 31.595 31.595 33.211 -1.616 RESID 15 (C): HA 4.925 4.925 5.529 -0.604 RESID 15 (C): CA 54.229 54.229 58.969 -4.740 RESID 15 (C): CB 39.173 39.173 28.652 10.521 RESID 15 (C): H 8.986 8.986 8.575 0.411 RESID 16 (C): HA 4.423 4.423 4.575 -0.152 RESID 16 (C): CA 52.994 52.994 60.116 -7.122 RESID 16 (C): CB 40.662 40.662 28.418 12.244 RESID 16 (C): H 9.018 9.018 8.954 0.064 RESID 17 (D): HA 4.218 4.218 4.613 -0.395 RESID 17 (D): CA 51.378 51.378 55.342 -3.964 RESID 17 (D): CB 37.397 37.397 40.433 -3.036 RESID 17 (D): H 9.414 9.414 8.320 1.094 RESID 18 (G): CA 43.836 43.836 45.145 -1.310 RESID 19 (L): HA 4.130 4.130 4.350 -0.220 RESID 19 (L): CA 53.875 53.875 54.634 -0.759 RESID 19 (L): CB 41.530 41.530 42.805 -1.275 RESID 19 (L): H 6.878 6.878 7.737 -0.859 RESID 20 (I): HA 4.015 4.015 4.218 -0.203 RESID 20 (I): CA 57.950 57.950 60.197 -2.247 RESID 20 (I): CB 40.182 40.182 40.945 -0.763 RESID 20 (I): H 8.102 8.102 8.416 -0.314 RESID 21 (C): HA 4.735 4.735 4.919 -0.184 RESID 21 (C): CA 53.258 53.258 58.801 -5.543 RESID 21 (C): CB 38.612 38.612 25.406 13.206 RESID 21 (C): H 8.516 8.516 8.689 -0.173 RESID 22 (Y): HA 4.404 4.404 4.642 -0.238 RESID 22 (Y): CA 56.386 56.386 56.536 -0.150 RESID 22 (Y): CB 39.225 39.225 39.130 0.094 RESID 22 (Y): H 8.859 8.859 9.412 -0.553 RESID 23 (P): HA 4.510 4.510 4.432 0.078 RESID 23 (P): CA 61.466 61.466 62.995 -1.529 RESID 23 (P): CB 27.705 27.705 29.549 -1.844 RESID 24 (T): HA 4.994 4.994 4.562 0.432 RESID 24 (T): CA 60.198 60.198 60.900 -0.702 RESID 24 (T): CB 68.850 68.850 70.911 -2.061 RESID 24 (T): H 7.959 7.959 8.072 -0.113 RESID 25 (F): HA 4.594 4.594 4.914 -0.320 RESID 25 (F): CA 53.270 53.270 55.039 -1.769 RESID 25 (F): CB 41.647 41.647 40.108 1.539 RESID 25 (F): H 8.297 8.297 8.599 -0.302 RESID 26 (P): HA 3.626 3.626 4.379 -0.753 RESID 26 (P): CA 62.856 62.856 64.035 -1.179 RESID 26 (P): CB 33.648 33.648 31.878 1.770 RESID 27 (E): HA 4.744 4.744 4.492 0.252 RESID 27 (E): CA 51.119 51.119 52.750 -1.631 RESID 27 (E): CB 28.919 28.919 30.357 -1.438 RESID 27 (E): H 7.227 7.227 8.040 -0.813 RESID 28 (P): HA 4.897 4.897 4.763 0.134 RESID 28 (P): CA 62.335 62.335 62.798 -0.463 RESID 28 (P): CB 32.209 32.209 32.509 -0.300 RESID 29 (I): HA 4.901 4.901 4.862 0.039 RESID 29 (I): CA 57.862 57.862 57.861 0.001 RESID 29 (I): CB 42.462 42.462 41.119 1.343 RESID 29 (I): H 7.717 7.717 7.893 -0.176 RESID 30 (C): HA 5.485 5.485 5.134 0.351 RESID 30 (C): CA 54.566 54.566 58.571 -4.005 RESID 30 (C): CB 40.404 40.404 26.480 13.924 RESID 30 (C): H 8.439 8.439 8.510 -0.071 RESID 31 (G): CA 44.788 44.788 44.984 -0.196 RESID 31 (G): H 9.902 9.902 9.365 0.537 N HA C CA CB H RESID 4 (A): ----- -0.337 ----- -1.191 0.809 0.423 RESID 5 (E): ----- -0.380 ----- -1.884 -1.282 -1.094 RESID 6 (E): ----- -0.965 ----- 0.282 -1.142 -0.448 RESID 7 (G): ----- ----- ----- -0.076 ----- 0.291 RESID 8 (E): ----- -0.289 ----- -1.070 -2.370 0.097 RESID 9 (S): ----- -0.088 ----- -0.867 0.801 -0.283 RESID 10 (C): ----- 0.074 ----- -2.943 19.327 -0.866 RESID 11 (E): ----- -0.298 ----- -0.780 -0.522 -0.889 RESID 12 (V): ----- -0.237 ----- -1.574 -0.813 -0.192 RESID 13 (Y): ----- -0.363 ----- -0.198 -1.686 -0.817 RESID 14 (P): ----- -0.018 ----- -2.219 -1.616 ----- RESID 15 (C): ----- -0.604 ----- -4.740 10.521 0.411 RESID 16 (C): ----- -0.152 ----- -7.122 12.244 0.064 RESID 17 (D): ----- -0.395 ----- -3.964 -3.036 1.094 RESID 18 (G): ----- ----- ----- -1.310 ----- ----- RESID 19 (L): ----- -0.220 ----- -0.759 -1.275 -0.859 RESID 20 (I): ----- -0.203 ----- -2.247 -0.763 -0.314 RESID 21 (C): ----- -0.184 ----- -5.543 13.206 -0.173 RESID 22 (Y): ----- -0.238 ----- -0.150 0.094 -0.553 RESID 23 (P): ----- 0.078 ----- -1.529 -1.844 ----- RESID 24 (T): ----- 0.432 ----- -0.702 -2.061 -0.113 RESID 25 (F): ----- -0.320 ----- -1.769 1.539 -0.302 RESID 26 (P): ----- -0.753 ----- -1.179 1.770 ----- RESID 27 (E): ----- 0.252 ----- -1.631 -1.438 -0.813 RESID 28 (P): ----- 0.134 ----- -0.463 -0.300 ----- RESID 29 (I): ----- 0.039 ----- 0.001 1.343 -0.176 RESID 30 (C): ----- 0.351 ----- -4.005 13.924 -0.071 RESID 31 (G): ----- ----- ----- -0.196 ----- 0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 32 Average Difference: 0.120 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.591 ppm Count: 29 Average Difference: 1.863 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 6.763 ppm Count: 26 Average Difference: -2.590 +/- 6.371 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 24 Average Difference: 0.207 +/- 0.536 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.806 0.183 RESID 3 (C): CA 52.524 52.524 56.763 -4.239 RESID 3 (C): CB 43.609 43.609 31.689 11.920 RESID 3 (C): H 7.762 7.762 7.659 0.103 RESID 4 (A): HA 4.326 4.326 4.673 -0.347 RESID 4 (A): CA 50.194 50.194 51.346 -1.152 RESID 4 (A): CB 20.591 20.591 19.741 0.850 RESID 4 (A): H 9.027 9.027 8.625 0.402 RESID 5 (E): HA 4.026 4.026 4.344 -0.318 RESID 5 (E): CA 53.176 53.176 55.095 -1.919 RESID 5 (E): CB 29.310 29.310 30.557 -1.247 RESID 5 (E): H 7.583 7.583 8.693 -1.110 RESID 6 (E): HA 3.540 3.540 4.459 -0.919 RESID 6 (E): CA 56.986 56.986 56.141 0.845 RESID 6 (E): CB 28.177 28.177 28.451 -0.274 RESID 6 (E): H 8.031 8.031 8.476 -0.445 RESID 7 (G): CA 44.986 44.986 44.908 0.078 RESID 7 (G): H 8.854 8.854 8.595 0.259 RESID 8 (E): HA 4.465 4.465 4.774 -0.309 RESID 8 (E): CA 52.956 52.956 54.705 -1.749 RESID 8 (E): CB 29.773 29.773 32.357 -2.584 RESID 8 (E): H 7.819 7.819 7.644 0.175 RESID 9 (S): HA 5.080 5.080 5.167 -0.087 RESID 9 (S): CA 56.778 56.778 58.459 -1.681 RESID 9 (S): CB 64.205 64.205 63.814 0.391 RESID 9 (S): H 8.284 8.284 8.596 -0.312 RESID 10 (C): HA 5.468 5.468 5.409 0.059 RESID 10 (C): CA 53.695 53.695 56.608 -2.913 RESID 10 (C): CB 45.676 45.676 26.275 19.401 RESID 10 (C): H 7.377 7.377 8.324 -0.947 RESID 11 (E): HA 3.903 3.903 4.205 -0.302 RESID 11 (E): CA 57.575 57.575 58.312 -0.737 RESID 11 (E): CB 28.668 28.668 29.183 -0.515 RESID 11 (E): H 7.544 7.544 8.425 -0.881 RESID 12 (V): HA 3.893 3.893 4.136 -0.243 RESID 12 (V): CA 61.433 61.433 63.010 -1.577 RESID 12 (V): CB 32.771 32.771 33.626 -0.855 RESID 12 (V): H 7.536 7.536 7.728 -0.192 RESID 13 (Y): HA 4.603 4.603 4.966 -0.363 RESID 13 (Y): CA 55.557 55.557 55.764 -0.207 RESID 13 (Y): CB 38.917 38.917 40.604 -1.687 RESID 13 (Y): H 7.213 7.213 8.029 -0.816 RESID 14 (P): HA 4.541 4.541 4.553 -0.012 RESID 14 (P): CA 60.415 60.415 62.645 -2.231 RESID 14 (P): CB 31.595 31.595 33.193 -1.597 RESID 15 (C): HA 4.925 4.925 5.607 -0.682 RESID 15 (C): CA 54.229 54.229 58.912 -4.683 RESID 15 (C): CB 39.173 39.173 28.649 10.524 RESID 15 (C): H 8.986 8.986 8.575 0.411 RESID 16 (C): HA 4.423 4.423 4.590 -0.167 RESID 16 (C): CA 52.994 52.994 60.453 -7.459 RESID 16 (C): CB 40.662 40.662 28.332 12.330 RESID 16 (C): H 9.018 9.018 9.076 -0.058 RESID 17 (D): HA 4.218 4.218 4.626 -0.408 RESID 17 (D): CA 51.378 51.378 54.935 -3.557 RESID 17 (D): CB 37.397 37.397 40.479 -3.082 RESID 17 (D): H 9.414 9.414 8.305 1.109 RESID 18 (G): CA 43.836 43.836 45.176 -1.340 RESID 19 (L): HA 4.130 4.130 4.540 -0.410 RESID 19 (L): CA 53.875 53.875 54.382 -0.507 RESID 19 (L): CB 41.530 41.530 43.128 -1.598 RESID 19 (L): H 6.878 6.878 7.710 -0.832 RESID 20 (I): HA 4.015 4.015 4.216 -0.201 RESID 20 (I): CA 57.950 57.950 60.213 -2.263 RESID 20 (I): CB 40.182 40.182 40.931 -0.749 RESID 20 (I): H 8.102 8.102 8.416 -0.314 RESID 21 (C): HA 4.735 4.735 4.933 -0.198 RESID 21 (C): CA 53.258 53.258 58.780 -5.522 RESID 21 (C): CB 38.612 38.612 25.432 13.180 RESID 21 (C): H 8.516 8.516 8.677 -0.161 RESID 22 (Y): HA 4.404 4.404 4.649 -0.245 RESID 22 (Y): CA 56.386 56.386 56.502 -0.116 RESID 22 (Y): CB 39.225 39.225 39.149 0.076 RESID 22 (Y): H 8.859 8.859 9.409 -0.550 RESID 23 (P): HA 4.510 4.510 4.442 0.068 RESID 23 (P): CA 61.466 61.466 62.804 -1.338 RESID 23 (P): CB 27.705 27.705 29.957 -2.252 RESID 24 (T): HA 4.994 4.994 4.526 0.468 RESID 24 (T): CA 60.198 60.198 61.063 -0.865 RESID 24 (T): CB 68.850 68.850 70.873 -2.023 RESID 24 (T): H 7.959 7.959 8.176 -0.217 RESID 25 (F): HA 4.594 4.594 4.920 -0.326 RESID 25 (F): CA 53.270 53.270 55.000 -1.730 RESID 25 (F): CB 41.647 41.647 40.252 1.395 RESID 25 (F): H 8.297 8.297 8.499 -0.202 RESID 26 (P): HA 3.626 3.626 4.365 -0.739 RESID 26 (P): CA 62.856 62.856 64.280 -1.424 RESID 26 (P): CB 33.648 33.648 31.818 1.830 RESID 27 (E): HA 4.744 4.744 4.481 0.263 RESID 27 (E): CA 51.119 51.119 52.751 -1.632 RESID 27 (E): CB 28.919 28.919 30.035 -1.116 RESID 27 (E): H 7.227 7.227 8.142 -0.915 RESID 28 (P): HA 4.897 4.897 4.774 0.123 RESID 28 (P): CA 62.335 62.335 62.820 -0.485 RESID 28 (P): CB 32.209 32.209 32.542 -0.333 RESID 29 (I): HA 4.901 4.901 4.873 0.028 RESID 29 (I): CA 57.862 57.862 57.845 0.017 RESID 29 (I): CB 42.462 42.462 41.100 1.362 RESID 29 (I): H 7.717 7.717 7.888 -0.171 RESID 30 (C): HA 5.485 5.485 5.175 0.310 RESID 30 (C): CA 54.566 54.566 58.545 -3.979 RESID 30 (C): CB 40.404 40.404 26.542 13.862 RESID 30 (C): H 8.439 8.439 8.441 -0.002 RESID 31 (G): CA 44.788 44.788 45.308 -0.520 RESID 31 (G): H 9.902 9.902 9.255 0.647 N HA C CA CB H RESID 4 (A): ----- -0.347 ----- -1.152 0.850 0.402 RESID 5 (E): ----- -0.318 ----- -1.919 -1.247 -1.110 RESID 6 (E): ----- -0.919 ----- 0.845 -0.274 -0.445 RESID 7 (G): ----- ----- ----- 0.078 ----- 0.259 RESID 8 (E): ----- -0.309 ----- -1.749 -2.584 0.175 RESID 9 (S): ----- -0.087 ----- -1.681 0.391 -0.312 RESID 10 (C): ----- 0.059 ----- -2.913 19.401 -0.947 RESID 11 (E): ----- -0.302 ----- -0.737 -0.515 -0.881 RESID 12 (V): ----- -0.243 ----- -1.577 -0.855 -0.192 RESID 13 (Y): ----- -0.363 ----- -0.207 -1.687 -0.816 RESID 14 (P): ----- -0.012 ----- -2.231 -1.597 ----- RESID 15 (C): ----- -0.682 ----- -4.683 10.524 0.411 RESID 16 (C): ----- -0.167 ----- -7.459 12.330 -0.058 RESID 17 (D): ----- -0.408 ----- -3.557 -3.082 1.109 RESID 18 (G): ----- ----- ----- -1.340 ----- ----- RESID 19 (L): ----- -0.410 ----- -0.507 -1.598 -0.832 RESID 20 (I): ----- -0.201 ----- -2.263 -0.749 -0.314 RESID 21 (C): ----- -0.198 ----- -5.522 13.180 -0.161 RESID 22 (Y): ----- -0.245 ----- -0.116 0.076 -0.550 RESID 23 (P): ----- 0.068 ----- -1.338 -2.252 ----- RESID 24 (T): ----- 0.468 ----- -0.865 -2.023 -0.217 RESID 25 (F): ----- -0.326 ----- -1.730 1.395 -0.202 RESID 26 (P): ----- -0.739 ----- -1.424 1.830 ----- RESID 27 (E): ----- 0.263 ----- -1.632 -1.116 -0.915 RESID 28 (P): ----- 0.123 ----- -0.485 -0.333 ----- RESID 29 (I): ----- 0.028 ----- 0.017 1.362 -0.171 RESID 30 (C): ----- 0.310 ----- -3.979 13.862 -0.002 RESID 31 (G): ----- ----- ----- -0.520 ----- 0.647 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 32 Average Difference: 0.134 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.630 ppm Count: 29 Average Difference: 1.893 +/- 1.858 ppm DATA CS_STAT_INFO CB RMS: 6.774 ppm Count: 26 Average Difference: -2.585 +/- 6.385 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 24 Average Difference: 0.209 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.807 0.182 RESID 3 (C): CA 52.524 52.524 56.761 -4.237 RESID 3 (C): CB 43.609 43.609 31.689 11.920 RESID 3 (C): H 7.762 7.762 7.660 0.102 RESID 4 (A): HA 4.326 4.326 4.676 -0.350 RESID 4 (A): CA 50.194 50.194 51.348 -1.154 RESID 4 (A): CB 20.591 20.591 19.780 0.811 RESID 4 (A): H 9.027 9.027 8.623 0.405 RESID 5 (E): HA 4.026 4.026 4.353 -0.327 RESID 5 (E): CA 53.176 53.176 55.062 -1.885 RESID 5 (E): CB 29.310 29.310 30.568 -1.258 RESID 5 (E): H 7.583 7.583 8.784 -1.201 RESID 6 (E): HA 3.540 3.540 4.464 -0.924 RESID 6 (E): CA 56.986 56.986 56.173 0.813 RESID 6 (E): CB 28.177 28.177 29.054 -0.877 RESID 6 (E): H 8.031 8.031 8.523 -0.492 RESID 7 (G): CA 44.986 44.986 45.012 -0.026 RESID 7 (G): H 8.854 8.854 8.583 0.271 RESID 8 (E): HA 4.465 4.465 4.706 -0.241 RESID 8 (E): CA 52.956 52.956 54.269 -1.313 RESID 8 (E): CB 29.773 29.773 32.466 -2.693 RESID 8 (E): H 7.819 7.819 7.741 0.078 RESID 9 (S): HA 5.080 5.080 5.148 -0.068 RESID 9 (S): CA 56.778 56.778 58.358 -1.580 RESID 9 (S): CB 64.205 64.205 63.830 0.375 RESID 9 (S): H 8.284 8.284 8.608 -0.324 RESID 10 (C): HA 5.468 5.468 5.421 0.047 RESID 10 (C): CA 53.695 53.695 56.563 -2.868 RESID 10 (C): CB 45.676 45.676 26.256 19.420 RESID 10 (C): H 7.377 7.377 8.362 -0.985 RESID 11 (E): HA 3.903 3.903 4.168 -0.265 RESID 11 (E): CA 57.575 57.575 58.493 -0.918 RESID 11 (E): CB 28.668 28.668 29.164 -0.496 RESID 11 (E): H 7.544 7.544 8.437 -0.893 RESID 12 (V): HA 3.893 3.893 4.159 -0.266 RESID 12 (V): CA 61.433 61.433 62.557 -1.124 RESID 12 (V): CB 32.771 32.771 34.065 -1.294 RESID 12 (V): H 7.536 7.536 7.693 -0.157 RESID 13 (Y): HA 4.603 4.603 4.923 -0.320 RESID 13 (Y): CA 55.557 55.557 55.663 -0.106 RESID 13 (Y): CB 38.917 38.917 40.556 -1.639 RESID 13 (Y): H 7.213 7.213 7.999 -0.786 RESID 14 (P): HA 4.541 4.541 4.555 -0.014 RESID 14 (P): CA 60.415 60.415 62.642 -2.227 RESID 14 (P): CB 31.595 31.595 33.199 -1.604 RESID 15 (C): HA 4.925 4.925 5.608 -0.683 RESID 15 (C): CA 54.229 54.229 58.921 -4.692 RESID 15 (C): CB 39.173 39.173 28.649 10.524 RESID 15 (C): H 8.986 8.986 8.577 0.409 RESID 16 (C): HA 4.423 4.423 4.553 -0.130 RESID 16 (C): CA 52.994 52.994 60.583 -7.589 RESID 16 (C): CB 40.662 40.662 28.222 12.440 RESID 16 (C): H 9.018 9.018 8.998 0.020 RESID 17 (D): HA 4.218 4.218 4.608 -0.390 RESID 17 (D): CA 51.378 51.378 54.499 -3.121 RESID 17 (D): CB 37.397 37.397 40.669 -3.272 RESID 17 (D): H 9.414 9.414 8.174 1.240 RESID 18 (G): CA 43.836 43.836 45.254 -1.418 RESID 19 (L): HA 4.130 4.130 4.349 -0.219 RESID 19 (L): CA 53.875 53.875 54.642 -0.767 RESID 19 (L): CB 41.530 41.530 42.778 -1.248 RESID 19 (L): H 6.878 6.878 7.738 -0.860 RESID 20 (I): HA 4.015 4.015 4.217 -0.202 RESID 20 (I): CA 57.950 57.950 60.217 -2.267 RESID 20 (I): CB 40.182 40.182 40.929 -0.747 RESID 20 (I): H 8.102 8.102 8.406 -0.304 RESID 21 (C): HA 4.735 4.735 4.953 -0.218 RESID 21 (C): CA 53.258 53.258 58.772 -5.514 RESID 21 (C): CB 38.612 38.612 25.443 13.169 RESID 21 (C): H 8.516 8.516 8.677 -0.161 RESID 22 (Y): HA 4.404 4.404 4.644 -0.240 RESID 22 (Y): CA 56.386 56.386 56.531 -0.145 RESID 22 (Y): CB 39.225 39.225 39.145 0.079 RESID 22 (Y): H 8.859 8.859 9.411 -0.552 RESID 23 (P): HA 4.510 4.510 4.433 0.077 RESID 23 (P): CA 61.466 61.466 62.995 -1.529 RESID 23 (P): CB 27.705 27.705 29.553 -1.848 RESID 24 (T): HA 4.994 4.994 4.561 0.433 RESID 24 (T): CA 60.198 60.198 60.906 -0.708 RESID 24 (T): CB 68.850 68.850 70.904 -2.054 RESID 24 (T): H 7.959 7.959 8.069 -0.110 RESID 25 (F): HA 4.594 4.594 4.914 -0.320 RESID 25 (F): CA 53.270 53.270 55.034 -1.764 RESID 25 (F): CB 41.647 41.647 40.118 1.529 RESID 25 (F): H 8.297 8.297 8.595 -0.298 RESID 26 (P): HA 3.626 3.626 4.377 -0.751 RESID 26 (P): CA 62.856 62.856 64.039 -1.183 RESID 26 (P): CB 33.648 33.648 31.877 1.771 RESID 27 (E): HA 4.744 4.744 4.488 0.256 RESID 27 (E): CA 51.119 51.119 52.691 -1.572 RESID 27 (E): CB 28.919 28.919 30.579 -1.661 RESID 27 (E): H 7.227 7.227 8.001 -0.774 RESID 28 (P): HA 4.897 4.897 4.705 0.192 RESID 28 (P): CA 62.335 62.335 62.773 -0.438 RESID 28 (P): CB 32.209 32.209 32.521 -0.312 RESID 29 (I): HA 4.901 4.901 4.847 0.054 RESID 29 (I): CA 57.862 57.862 57.910 -0.048 RESID 29 (I): CB 42.462 42.462 41.137 1.325 RESID 29 (I): H 7.717 7.717 7.909 -0.192 RESID 30 (C): HA 5.485 5.485 5.179 0.306 RESID 30 (C): CA 54.566 54.566 58.515 -3.949 RESID 30 (C): CB 40.404 40.404 26.578 13.825 RESID 30 (C): H 8.439 8.439 8.449 -0.010 RESID 31 (G): CA 44.788 44.788 45.257 -0.469 RESID 31 (G): H 9.902 9.902 9.327 0.575 N HA C CA CB H RESID 4 (A): ----- -0.350 ----- -1.154 0.811 0.405 RESID 5 (E): ----- -0.327 ----- -1.885 -1.258 -1.201 RESID 6 (E): ----- -0.924 ----- 0.813 -0.877 -0.492 RESID 7 (G): ----- ----- ----- -0.026 ----- 0.271 RESID 8 (E): ----- -0.241 ----- -1.313 -2.693 0.078 RESID 9 (S): ----- -0.068 ----- -1.580 0.375 -0.324 RESID 10 (C): ----- 0.047 ----- -2.868 19.420 -0.985 RESID 11 (E): ----- -0.265 ----- -0.918 -0.496 -0.893 RESID 12 (V): ----- -0.266 ----- -1.124 -1.294 -0.157 RESID 13 (Y): ----- -0.320 ----- -0.106 -1.639 -0.786 RESID 14 (P): ----- -0.014 ----- -2.227 -1.604 ----- RESID 15 (C): ----- -0.683 ----- -4.692 10.524 0.409 RESID 16 (C): ----- -0.130 ----- -7.589 12.440 0.020 RESID 17 (D): ----- -0.390 ----- -3.121 -3.272 1.240 RESID 18 (G): ----- ----- ----- -1.418 ----- ----- RESID 19 (L): ----- -0.219 ----- -0.767 -1.248 -0.860 RESID 20 (I): ----- -0.202 ----- -2.267 -0.747 -0.304 RESID 21 (C): ----- -0.218 ----- -5.514 13.169 -0.161 RESID 22 (Y): ----- -0.240 ----- -0.145 0.079 -0.552 RESID 23 (P): ----- 0.077 ----- -1.529 -1.848 ----- RESID 24 (T): ----- 0.433 ----- -0.708 -2.054 -0.110 RESID 25 (F): ----- -0.320 ----- -1.764 1.529 -0.298 RESID 26 (P): ----- -0.751 ----- -1.183 1.771 ----- RESID 27 (E): ----- 0.256 ----- -1.572 -1.661 -0.774 RESID 28 (P): ----- 0.192 ----- -0.438 -0.312 ----- RESID 29 (I): ----- 0.054 ----- -0.048 1.325 -0.192 RESID 30 (C): ----- 0.306 ----- -3.949 13.825 -0.010 RESID 31 (G): ----- ----- ----- -0.469 ----- 0.575 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 32 Average Difference: 0.116 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.602 ppm Count: 29 Average Difference: 1.855 +/- 1.857 ppm DATA CS_STAT_INFO CB RMS: 6.786 ppm Count: 26 Average Difference: -2.546 +/- 6.415 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 24 Average Difference: 0.208 +/- 0.565 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.989 4.989 4.798 0.191 RESID 3 (C): CA 52.524 52.524 56.715 -4.191 RESID 3 (C): CB 43.609 43.609 31.688 11.921 RESID 3 (C): H 7.762 7.762 7.645 0.117 RESID 4 (A): HA 4.326 4.326 4.664 -0.338 RESID 4 (A): CA 50.194 50.194 51.379 -1.185 RESID 4 (A): CB 20.591 20.591 19.813 0.778 RESID 4 (A): H 9.027 9.027 8.589 0.438 RESID 5 (E): HA 4.026 4.026 4.408 -0.382 RESID 5 (E): CA 53.176 53.176 55.062 -1.886 RESID 5 (E): CB 29.310 29.310 30.597 -1.287 RESID 5 (E): H 7.583 7.583 8.683 -1.100 RESID 6 (E): HA 3.540 3.540 4.515 -0.975 RESID 6 (E): CA 56.986 56.986 56.682 0.304 RESID 6 (E): CB 28.177 28.177 29.350 -1.173 RESID 6 (E): H 8.031 8.031 8.477 -0.446 RESID 7 (G): CA 44.986 44.986 45.068 -0.082 RESID 7 (G): H 8.854 8.854 8.572 0.282 RESID 8 (E): HA 4.465 4.465 4.732 -0.267 RESID 8 (E): CA 52.956 52.956 54.297 -1.341 RESID 8 (E): CB 29.773 29.773 32.584 -2.811 RESID 8 (E): H 7.819 7.819 7.726 0.093 RESID 9 (S): HA 5.080 5.080 5.116 -0.036 RESID 9 (S): CA 56.778 56.778 58.097 -1.319 RESID 9 (S): CB 64.205 64.205 63.789 0.416 RESID 9 (S): H 8.284 8.284 8.555 -0.271 RESID 10 (C): HA 5.468 5.468 5.324 0.144 RESID 10 (C): CA 53.695 53.695 56.555 -2.860 RESID 10 (C): CB 45.676 45.676 26.450 19.226 RESID 10 (C): H 7.377 7.377 8.302 -0.925 RESID 11 (E): HA 3.903 3.903 4.198 -0.295 RESID 11 (E): CA 57.575 57.575 58.337 -0.762 RESID 11 (E): CB 28.668 28.668 29.405 -0.738 RESID 11 (E): H 7.544 7.544 8.426 -0.882 RESID 12 (V): HA 3.893 3.893 4.100 -0.207 RESID 12 (V): CA 61.433 61.433 63.008 -1.575 RESID 12 (V): CB 32.771 32.771 33.318 -0.547 RESID 12 (V): H 7.536 7.536 7.734 -0.198 RESID 13 (Y): HA 4.603 4.603 4.961 -0.358 RESID 13 (Y): CA 55.557 55.557 55.715 -0.158 RESID 13 (Y): CB 38.917 38.917 40.488 -1.571 RESID 13 (Y): H 7.213 7.213 8.028 -0.815 RESID 14 (P): HA 4.541 4.541 4.612 -0.071 RESID 14 (P): CA 60.415 60.415 62.485 -2.070 RESID 14 (P): CB 31.595 31.595 33.185 -1.590 RESID 15 (C): HA 4.925 4.925 5.541 -0.616 RESID 15 (C): CA 54.229 54.229 58.892 -4.663 RESID 15 (C): CB 39.173 39.173 28.755 10.418 RESID 15 (C): H 8.986 8.986 8.562 0.424 RESID 16 (C): HA 4.423 4.423 4.574 -0.151 RESID 16 (C): CA 52.994 52.994 60.113 -7.119 RESID 16 (C): CB 40.662 40.662 28.422 12.239 RESID 16 (C): H 9.018 9.018 8.946 0.072 RESID 17 (D): HA 4.218 4.218 4.612 -0.394 RESID 17 (D): CA 51.378 51.378 55.349 -3.971 RESID 17 (D): CB 37.397 37.397 40.431 -3.034 RESID 17 (D): H 9.414 9.414 8.322 1.092 RESID 18 (G): CA 43.836 43.836 45.145 -1.309 RESID 19 (L): HA 4.130 4.130 4.348 -0.218 RESID 19 (L): CA 53.875 53.875 54.653 -0.778 RESID 19 (L): CB 41.530 41.530 42.805 -1.275 RESID 19 (L): H 6.878 6.878 7.733 -0.855 RESID 20 (I): HA 4.015 4.015 4.221 -0.206 RESID 20 (I): CA 57.950 57.950 60.165 -2.215 RESID 20 (I): CB 40.182 40.182 40.996 -0.814 RESID 20 (I): H 8.102 8.102 8.444 -0.342 RESID 21 (C): HA 4.735 4.735 4.907 -0.172 RESID 21 (C): CA 53.258 53.258 58.820 -5.562 RESID 21 (C): CB 38.612 38.612 25.382 13.230 RESID 21 (C): H 8.516 8.516 8.693 -0.177 RESID 22 (Y): HA 4.404 4.404 4.641 -0.237 RESID 22 (Y): CA 56.386 56.386 56.535 -0.149 RESID 22 (Y): CB 39.225 39.225 39.118 0.107 RESID 22 (Y): H 8.859 8.859 9.404 -0.545 RESID 23 (P): HA 4.510 4.510 4.424 0.086 RESID 23 (P): CA 61.466 61.466 62.808 -1.342 RESID 23 (P): CB 27.705 27.705 29.853 -2.148 RESID 24 (T): HA 4.994 4.994 4.586 0.408 RESID 24 (T): CA 60.198 60.198 61.227 -1.029 RESID 24 (T): CB 68.850 68.850 70.933 -2.083 RESID 24 (T): H 7.959 7.959 8.064 -0.105 RESID 25 (F): HA 4.594 4.594 4.869 -0.275 RESID 25 (F): CA 53.270 53.270 55.135 -1.865 RESID 25 (F): CB 41.647 41.647 40.085 1.562 RESID 25 (F): H 8.297 8.297 8.506 -0.209 RESID 26 (P): HA 3.626 3.626 4.377 -0.751 RESID 26 (P): CA 62.856 62.856 64.029 -1.173 RESID 26 (P): CB 33.648 33.648 31.877 1.771 RESID 27 (E): HA 4.744 4.744 4.400 0.344 RESID 27 (E): CA 51.119 51.119 52.926 -1.807 RESID 27 (E): CB 28.919 28.919 30.453 -1.534 RESID 27 (E): H 7.227 7.227 7.937 -0.710 RESID 28 (P): HA 4.897 4.897 4.683 0.214 RESID 28 (P): CA 62.335 62.335 62.657 -0.322 RESID 28 (P): CB 32.209 32.209 32.528 -0.319 RESID 29 (I): HA 4.901 4.901 4.877 0.024 RESID 29 (I): CA 57.862 57.862 57.879 -0.017 RESID 29 (I): CB 42.462 42.462 41.222 1.240 RESID 29 (I): H 7.717 7.717 7.892 -0.175 RESID 30 (C): HA 5.485 5.485 5.121 0.364 RESID 30 (C): CA 54.566 54.566 58.604 -4.038 RESID 30 (C): CB 40.404 40.404 26.449 13.955 RESID 30 (C): H 8.439 8.439 8.486 -0.047 RESID 31 (G): CA 44.788 44.788 44.960 -0.172 RESID 31 (G): H 9.902 9.902 9.363 0.539 N HA C CA CB H RESID 4 (A): ----- -0.338 ----- -1.185 0.778 0.438 RESID 5 (E): ----- -0.382 ----- -1.886 -1.287 -1.100 RESID 6 (E): ----- -0.975 ----- 0.304 -1.173 -0.446 RESID 7 (G): ----- ----- ----- -0.082 ----- 0.282 RESID 8 (E): ----- -0.267 ----- -1.341 -2.811 0.093 RESID 9 (S): ----- -0.036 ----- -1.319 0.416 -0.271 RESID 10 (C): ----- 0.144 ----- -2.860 19.226 -0.925 RESID 11 (E): ----- -0.295 ----- -0.762 -0.738 -0.882 RESID 12 (V): ----- -0.207 ----- -1.575 -0.547 -0.198 RESID 13 (Y): ----- -0.358 ----- -0.158 -1.571 -0.815 RESID 14 (P): ----- -0.071 ----- -2.070 -1.590 ----- RESID 15 (C): ----- -0.616 ----- -4.663 10.418 0.424 RESID 16 (C): ----- -0.151 ----- -7.119 12.239 0.072 RESID 17 (D): ----- -0.394 ----- -3.971 -3.034 1.092 RESID 18 (G): ----- ----- ----- -1.309 ----- ----- RESID 19 (L): ----- -0.218 ----- -0.778 -1.275 -0.855 RESID 20 (I): ----- -0.206 ----- -2.215 -0.814 -0.342 RESID 21 (C): ----- -0.172 ----- -5.562 13.230 -0.177 RESID 22 (Y): ----- -0.237 ----- -0.149 0.107 -0.545 RESID 23 (P): ----- 0.086 ----- -1.342 -2.148 ----- RESID 24 (T): ----- 0.408 ----- -1.029 -2.083 -0.105 RESID 25 (F): ----- -0.275 ----- -1.865 1.562 -0.209 RESID 26 (P): ----- -0.751 ----- -1.173 1.771 ----- RESID 27 (E): ----- 0.344 ----- -1.807 -1.534 -0.710 RESID 28 (P): ----- 0.214 ----- -0.322 -0.319 ----- RESID 29 (I): ----- 0.024 ----- -0.017 1.240 -0.175 RESID 30 (C): ----- 0.364 ----- -4.038 13.955 -0.047 RESID 31 (G): ----- ----- ----- -0.172 ----- 0.539 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 32 Average Difference: 0.110 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.597 ppm Count: 29 Average Difference: 1.885 +/- 1.818 ppm DATA CS_STAT_INFO CB RMS: 6.758 ppm Count: 26 Average Difference: -2.536 +/- 6.388 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 24 Average Difference: 0.198 +/- 0.536 ppm