For BMRB entry 25782: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.447 0.207 RESID 2 (L): CB 38.069 38.069 42.322 -4.253 RESID 2 (L): H 8.218 8.218 8.561 -0.343 RESID 3 (T): HA 4.427 4.427 4.163 0.264 RESID 3 (T): CA 58.900 58.900 61.723 -2.823 RESID 3 (T): CB 69.080 69.080 69.744 -0.664 RESID 3 (T): H 7.153 7.153 7.603 -0.450 RESID 4 (Q): HA 3.801 3.801 2.557 1.244 RESID 4 (Q): CA 51.903 51.903 53.917 -2.014 RESID 4 (Q): CB 26.037 26.037 28.213 -2.176 RESID 4 (Q): H 8.138 8.138 8.150 -0.012 RESID 5 (I): HA 4.097 4.097 4.365 -0.268 RESID 5 (I): CB 36.889 36.889 40.303 -3.414 RESID 5 (I): H 7.613 7.613 7.329 0.284 RESID 6 (Q): HA 4.273 4.273 4.638 -0.365 RESID 6 (Q): CA 55.567 55.567 57.415 -1.848 RESID 6 (Q): CB 25.810 25.810 28.976 -3.166 RESID 6 (Q): H 8.982 8.982 8.932 0.050 RESID 7 (A): HA 4.053 4.053 4.492 -0.439 RESID 7 (A): CA 49.626 49.626 51.356 -1.730 RESID 7 (A): CB 17.129 17.129 21.482 -4.353 RESID 7 (A): H 8.226 8.226 8.380 -0.154 RESID 8 (L): HA 3.987 3.987 4.304 -0.317 RESID 8 (L): CA 53.182 53.182 54.783 -1.601 RESID 8 (L): CB 39.472 39.472 40.987 -1.515 RESID 8 (L): H 7.617 7.617 8.358 -0.741 RESID 9 (D): HA 4.364 4.364 4.628 -0.264 RESID 9 (D): CA 51.417 51.417 54.865 -3.448 RESID 9 (D): CB 41.032 41.032 42.165 -1.133 RESID 9 (D): H 7.375 7.375 8.125 -0.750 RESID 10 (S): HA 4.224 4.224 4.264 -0.040 RESID 10 (S): CA 57.758 57.758 60.953 -3.195 RESID 10 (S): CB 58.172 58.172 63.652 -5.480 RESID 10 (S): H 9.635 9.635 8.582 1.053 RESID 11 (V): HA 4.044 4.044 4.126 -0.082 RESID 11 (V): CA 62.108 62.108 62.953 -0.845 RESID 11 (V): CB 30.404 30.404 33.317 -2.913 RESID 11 (V): H 8.955 8.955 8.586 0.369 RESID 12 (S): HA 4.483 4.483 4.572 -0.089 RESID 12 (S): CA 55.522 55.522 57.866 -2.344 RESID 12 (S): CB 61.278 61.278 65.167 -3.889 RESID 12 (S): H 7.700 7.700 8.595 -0.895 RESID 13 (G): CA 42.286 42.286 44.684 -2.398 RESID 13 (G): H 8.790 8.790 8.251 0.539 RESID 14 (Q): HA 4.301 4.301 4.216 0.085 RESID 14 (Q): CA 52.506 52.506 55.589 -3.083 RESID 14 (Q): CB 26.373 26.373 28.656 -2.283 RESID 14 (Q): H 8.160 8.160 8.247 -0.087 RESID 15 (F): HA 5.397 5.397 5.263 0.134 RESID 15 (F): CA 53.504 53.504 56.138 -2.634 RESID 15 (F): CB 39.035 39.035 42.383 -3.348 RESID 15 (F): H 8.170 8.170 7.446 0.724 RESID 16 (R): HA 3.592 3.592 4.333 -0.741 RESID 16 (R): CA 53.161 53.161 55.757 -2.596 RESID 16 (R): CB 29.042 29.042 31.924 -2.882 RESID 16 (R): H 8.904 8.904 8.800 0.104 RESID 17 (D): HA 4.331 4.331 4.499 -0.168 RESID 17 (D): CB 36.517 36.517 42.110 -5.593 RESID 17 (D): H 8.505 8.505 8.851 -0.346 RESID 18 (Q): HA 3.889 3.889 4.110 -0.221 RESID 18 (Q): CA 54.246 54.246 58.051 -3.805 RESID 18 (Q): CB 26.503 26.503 28.874 -2.371 RESID 18 (Q): H 8.606 8.606 8.471 0.135 RESID 19 (L): HA 4.273 4.273 4.131 0.142 RESID 19 (L): CA 52.367 52.367 55.528 -3.161 RESID 19 (L): CB 39.640 39.640 42.137 -2.497 RESID 19 (L): H 8.305 8.305 8.138 0.167 N HA C CA CB H RESID 3 (T): ----- 0.264 ----- -2.823 -0.664 -0.450 RESID 4 (Q): ----- 1.244 ----- -2.014 -2.176 -0.012 RESID 5 (I): ----- -0.268 ----- ----- -3.414 0.284 RESID 6 (Q): ----- -0.365 ----- -1.848 -3.166 0.050 RESID 7 (A): ----- -0.439 ----- -1.730 -4.353 -0.154 RESID 8 (L): ----- -0.317 ----- -1.601 -1.515 -0.741 RESID 9 (D): ----- -0.264 ----- -3.448 -1.133 -0.750 RESID 10 (S): ----- -0.040 ----- -3.195 -5.480 1.053 RESID 11 (V): ----- -0.082 ----- -0.845 -2.913 0.369 RESID 12 (S): ----- -0.089 ----- -2.344 -3.889 -0.895 RESID 13 (G): ----- ----- ----- -2.398 ----- 0.539 RESID 14 (Q): ----- 0.085 ----- -3.083 -2.283 -0.087 RESID 15 (F): ----- 0.134 ----- -2.634 -3.348 0.724 RESID 16 (R): ----- -0.741 ----- -2.596 -2.882 0.104 RESID 17 (D): ----- -0.168 ----- ----- -5.593 -0.346 RESID 18 (Q): ----- -0.221 ----- -3.805 -2.371 0.135 RESID 19 (L): ----- 0.142 ----- -3.161 -2.497 0.167 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 19 Average Difference: 0.017 +/- 0.419 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: 15 Average Difference: 2.502 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 3.334 ppm Count: 17 Average Difference: 3.055 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 18 Average Difference: 0.020 +/- 0.519 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.403 0.251 RESID 2 (L): CB 38.069 38.069 41.938 -3.869 RESID 2 (L): H 8.218 8.218 8.582 -0.364 RESID 3 (T): HA 4.427 4.427 4.222 0.205 RESID 3 (T): CA 58.900 58.900 61.612 -2.712 RESID 3 (T): CB 69.080 69.080 69.793 -0.713 RESID 3 (T): H 7.153 7.153 7.799 -0.646 RESID 4 (Q): HA 3.801 3.801 3.092 0.709 RESID 4 (Q): CA 51.903 51.903 54.345 -2.442 RESID 4 (Q): CB 26.037 26.037 28.934 -2.897 RESID 4 (Q): H 8.138 8.138 8.260 -0.122 RESID 5 (I): HA 4.097 4.097 4.213 -0.116 RESID 5 (I): CB 36.889 36.889 40.247 -3.358 RESID 5 (I): H 7.613 7.613 7.053 0.560 RESID 6 (Q): HA 4.273 4.273 4.728 -0.455 RESID 6 (Q): CA 55.567 55.567 57.538 -1.971 RESID 6 (Q): CB 25.810 25.810 28.357 -2.547 RESID 6 (Q): H 8.982 8.982 8.850 0.132 RESID 7 (A): HA 4.053 4.053 4.595 -0.542 RESID 7 (A): CA 49.626 49.626 51.466 -1.840 RESID 7 (A): CB 17.129 17.129 21.492 -4.363 RESID 7 (A): H 8.226 8.226 8.501 -0.275 RESID 8 (L): HA 3.987 3.987 4.506 -0.519 RESID 8 (L): CA 53.182 53.182 54.042 -0.861 RESID 8 (L): CB 39.472 39.472 41.953 -2.481 RESID 8 (L): H 7.617 7.617 8.223 -0.606 RESID 9 (D): HA 4.364 4.364 4.694 -0.330 RESID 9 (D): CA 51.417 51.417 54.398 -2.981 RESID 9 (D): CB 41.032 41.032 42.273 -1.241 RESID 9 (D): H 7.375 7.375 8.422 -1.047 RESID 10 (S): HA 4.224 4.224 4.186 0.038 RESID 10 (S): CA 57.758 57.758 60.956 -3.198 RESID 10 (S): CB 58.172 58.172 63.572 -5.401 RESID 10 (S): H 9.635 9.635 9.170 0.465 RESID 11 (V): HA 4.044 4.044 4.130 -0.086 RESID 11 (V): CA 62.108 62.108 62.757 -0.649 RESID 11 (V): CB 30.404 30.404 33.147 -2.743 RESID 11 (V): H 8.955 8.955 8.455 0.500 RESID 12 (S): HA 4.483 4.483 4.635 -0.152 RESID 12 (S): CA 55.522 55.522 57.481 -1.960 RESID 12 (S): CB 61.278 61.278 65.392 -4.114 RESID 12 (S): H 7.700 7.700 7.956 -0.256 RESID 13 (G): CA 42.286 42.286 44.958 -2.672 RESID 13 (G): H 8.790 8.790 8.558 0.232 RESID 14 (Q): HA 4.301 4.301 4.399 -0.098 RESID 14 (Q): CA 52.506 52.506 54.587 -2.081 RESID 14 (Q): CB 26.373 26.373 29.702 -3.329 RESID 14 (Q): H 8.160 8.160 8.057 0.103 RESID 15 (F): HA 5.397 5.397 5.479 -0.082 RESID 15 (F): CA 53.504 53.504 55.377 -1.873 RESID 15 (F): CB 39.035 39.035 41.732 -2.697 RESID 15 (F): H 8.170 8.170 7.653 0.517 RESID 16 (R): HA 3.592 3.592 4.299 -0.707 RESID 16 (R): CA 53.161 53.161 56.058 -2.897 RESID 16 (R): CB 29.042 29.042 31.648 -2.606 RESID 16 (R): H 8.904 8.904 8.510 0.394 RESID 17 (D): HA 4.331 4.331 4.702 -0.371 RESID 17 (D): CB 36.517 36.517 42.057 -5.540 RESID 17 (D): H 8.505 8.505 8.810 -0.305 RESID 18 (Q): HA 3.889 3.889 4.135 -0.246 RESID 18 (Q): CA 54.246 54.246 58.128 -3.882 RESID 18 (Q): CB 26.503 26.503 29.013 -2.510 RESID 18 (Q): H 8.606 8.606 8.829 -0.223 RESID 19 (L): HA 4.273 4.273 4.659 -0.386 RESID 19 (L): CA 52.367 52.367 54.244 -1.877 RESID 19 (L): CB 39.640 39.640 42.598 -2.958 RESID 19 (L): H 8.305 8.305 7.852 0.453 N HA C CA CB H RESID 3 (T): ----- 0.205 ----- -2.712 -0.713 -0.646 RESID 4 (Q): ----- 0.709 ----- -2.442 -2.897 -0.122 RESID 5 (I): ----- -0.116 ----- ----- -3.358 0.560 RESID 6 (Q): ----- -0.455 ----- -1.971 -2.547 0.132 RESID 7 (A): ----- -0.542 ----- -1.840 -4.363 -0.275 RESID 8 (L): ----- -0.519 ----- -0.861 -2.481 -0.606 RESID 9 (D): ----- -0.330 ----- -2.981 -1.241 -1.047 RESID 10 (S): ----- 0.038 ----- -3.198 -5.401 0.465 RESID 11 (V): ----- -0.086 ----- -0.649 -2.743 0.500 RESID 12 (S): ----- -0.152 ----- -1.960 -4.114 -0.256 RESID 13 (G): ----- ----- ----- -2.672 ----- 0.232 RESID 14 (Q): ----- -0.098 ----- -2.081 -3.329 0.103 RESID 15 (F): ----- -0.082 ----- -1.873 -2.697 0.517 RESID 16 (R): ----- -0.707 ----- -2.897 -2.606 0.394 RESID 17 (D): ----- -0.371 ----- ----- -5.540 -0.305 RESID 18 (Q): ----- -0.246 ----- -3.882 -2.510 -0.223 RESID 19 (L): ----- -0.386 ----- -1.877 -2.958 0.453 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: 19 Average Difference: 0.111 +/- 0.378 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: 2.404 ppm Count: 15 Average Difference: 2.260 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 3.368 ppm Count: 17 Average Difference: 3.139 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 18 Average Difference: 0.027 +/- 0.472 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.642 0.012 RESID 2 (L): CB 38.069 38.069 41.164 -3.095 RESID 2 (L): H 8.218 8.218 8.630 -0.412 RESID 3 (T): HA 4.427 4.427 4.516 -0.089 RESID 3 (T): CA 58.900 58.900 60.103 -1.203 RESID 3 (T): CB 69.080 69.080 71.064 -1.984 RESID 3 (T): H 7.153 7.153 7.626 -0.473 RESID 4 (Q): HA 3.801 3.801 2.910 0.891 RESID 4 (Q): CA 51.903 51.903 54.116 -2.213 RESID 4 (Q): CB 26.037 26.037 28.724 -2.687 RESID 4 (Q): H 8.138 8.138 8.277 -0.139 RESID 5 (I): HA 4.097 4.097 4.289 -0.192 RESID 5 (I): CB 36.889 36.889 40.730 -3.841 RESID 5 (I): H 7.613 7.613 7.082 0.531 RESID 6 (Q): HA 4.273 4.273 4.702 -0.429 RESID 6 (Q): CA 55.567 55.567 57.565 -1.998 RESID 6 (Q): CB 25.810 25.810 28.376 -2.566 RESID 6 (Q): H 8.982 8.982 8.941 0.041 RESID 7 (A): HA 4.053 4.053 4.605 -0.552 RESID 7 (A): CA 49.626 49.626 51.034 -1.408 RESID 7 (A): CB 17.129 17.129 21.612 -4.483 RESID 7 (A): H 8.226 8.226 8.272 -0.046 RESID 8 (L): HA 3.987 3.987 4.288 -0.301 RESID 8 (L): CA 53.182 53.182 54.835 -1.653 RESID 8 (L): CB 39.472 39.472 42.657 -3.185 RESID 8 (L): H 7.617 7.617 8.299 -0.682 RESID 9 (D): HA 4.364 4.364 4.781 -0.417 RESID 9 (D): CA 51.417 51.417 54.088 -2.671 RESID 9 (D): CB 41.032 41.032 42.560 -1.528 RESID 9 (D): H 7.375 7.375 8.476 -1.101 RESID 10 (S): HA 4.224 4.224 4.174 0.050 RESID 10 (S): CA 57.758 57.758 60.533 -2.775 RESID 10 (S): CB 58.172 58.172 63.656 -5.484 RESID 10 (S): H 9.635 9.635 8.954 0.681 RESID 11 (V): HA 4.044 4.044 4.243 -0.199 RESID 11 (V): CA 62.108 62.108 62.624 -0.516 RESID 11 (V): CB 30.404 30.404 33.726 -3.322 RESID 11 (V): H 8.955 8.955 8.643 0.312 RESID 12 (S): HA 4.483 4.483 4.615 -0.132 RESID 12 (S): CA 55.522 55.522 57.542 -2.020 RESID 12 (S): CB 61.278 61.278 65.342 -4.064 RESID 12 (S): H 7.700 7.700 8.193 -0.493 RESID 13 (G): CA 42.286 42.286 45.052 -2.766 RESID 13 (G): H 8.790 8.790 8.536 0.254 RESID 14 (Q): HA 4.301 4.301 4.346 -0.045 RESID 14 (Q): CA 52.506 52.506 54.640 -2.134 RESID 14 (Q): CB 26.373 26.373 29.336 -2.963 RESID 14 (Q): H 8.160 8.160 8.152 0.008 RESID 15 (F): HA 5.397 5.397 5.368 0.029 RESID 15 (F): CA 53.504 53.504 55.648 -2.144 RESID 15 (F): CB 39.035 39.035 42.135 -3.100 RESID 15 (F): H 8.170 8.170 7.496 0.674 RESID 16 (R): HA 3.592 3.592 4.459 -0.867 RESID 16 (R): CA 53.161 53.161 55.701 -2.540 RESID 16 (R): CB 29.042 29.042 31.664 -2.622 RESID 16 (R): H 8.904 8.904 8.946 -0.042 RESID 17 (D): HA 4.331 4.331 4.686 -0.355 RESID 17 (D): CB 36.517 36.517 41.504 -4.987 RESID 17 (D): H 8.505 8.505 8.730 -0.225 RESID 18 (Q): HA 3.889 3.889 4.178 -0.289 RESID 18 (Q): CA 54.246 54.246 57.177 -2.931 RESID 18 (Q): CB 26.503 26.503 29.008 -2.505 RESID 18 (Q): H 8.606 8.606 8.611 -0.005 RESID 19 (L): HA 4.273 4.273 4.124 0.149 RESID 19 (L): CA 52.367 52.367 55.354 -2.987 RESID 19 (L): CB 39.640 39.640 40.280 -0.640 RESID 19 (L): H 8.305 8.305 8.084 0.221 N HA C CA CB H RESID 3 (T): ----- -0.089 ----- -1.203 -1.984 -0.473 RESID 4 (Q): ----- 0.891 ----- -2.213 -2.687 -0.139 RESID 5 (I): ----- -0.192 ----- ----- -3.841 0.531 RESID 6 (Q): ----- -0.429 ----- -1.998 -2.566 0.041 RESID 7 (A): ----- -0.552 ----- -1.408 -4.483 -0.046 RESID 8 (L): ----- -0.301 ----- -1.653 -3.185 -0.682 RESID 9 (D): ----- -0.417 ----- -2.671 -1.528 -1.101 RESID 10 (S): ----- 0.050 ----- -2.775 -5.484 0.681 RESID 11 (V): ----- -0.199 ----- -0.516 -3.322 0.312 RESID 12 (S): ----- -0.132 ----- -2.020 -4.064 -0.493 RESID 13 (G): ----- ----- ----- -2.766 ----- 0.254 RESID 14 (Q): ----- -0.045 ----- -2.134 -2.963 0.008 RESID 15 (F): ----- 0.029 ----- -2.144 -3.100 0.674 RESID 16 (R): ----- -0.867 ----- -2.540 -2.622 -0.042 RESID 17 (D): ----- -0.355 ----- ----- -4.987 -0.225 RESID 18 (Q): ----- -0.289 ----- -2.931 -2.505 -0.005 RESID 19 (L): ----- 0.149 ----- -2.987 -0.640 0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 19 Average Difference: 0.101 +/- 0.398 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: 2.236 ppm Count: 15 Average Difference: 2.131 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 3.335 ppm Count: 17 Average Difference: 3.121 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 18 Average Difference: 0.050 +/- 0.470 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.417 0.237 RESID 2 (L): CB 38.069 38.069 42.725 -4.656 RESID 2 (L): H 8.218 8.218 8.719 -0.501 RESID 3 (T): HA 4.427 4.427 4.180 0.247 RESID 3 (T): CA 58.900 58.900 62.204 -3.304 RESID 3 (T): CB 69.080 69.080 69.432 -0.352 RESID 3 (T): H 7.153 7.153 7.659 -0.506 RESID 4 (Q): HA 3.801 3.801 3.756 0.045 RESID 4 (Q): CA 51.903 51.903 54.715 -2.812 RESID 4 (Q): CB 26.037 26.037 29.337 -3.300 RESID 4 (Q): H 8.138 8.138 8.436 -0.298 RESID 5 (I): HA 4.097 4.097 4.212 -0.115 RESID 5 (I): CB 36.889 36.889 41.268 -4.379 RESID 5 (I): H 7.613 7.613 7.421 0.192 RESID 6 (Q): HA 4.273 4.273 4.944 -0.671 RESID 6 (Q): CA 55.567 55.567 56.197 -0.630 RESID 6 (Q): CB 25.810 25.810 28.688 -2.878 RESID 6 (Q): H 8.982 8.982 8.688 0.294 RESID 7 (A): HA 4.053 4.053 4.486 -0.433 RESID 7 (A): CA 49.626 49.626 51.245 -1.619 RESID 7 (A): CB 17.129 17.129 21.055 -3.926 RESID 7 (A): H 8.226 8.226 8.195 0.031 RESID 8 (L): HA 3.987 3.987 4.283 -0.296 RESID 8 (L): CA 53.182 53.182 54.879 -1.697 RESID 8 (L): CB 39.472 39.472 41.891 -2.419 RESID 8 (L): H 7.617 7.617 8.243 -0.626 RESID 9 (D): HA 4.364 4.364 4.714 -0.350 RESID 9 (D): CA 51.417 51.417 54.064 -2.647 RESID 9 (D): CB 41.032 41.032 42.430 -1.398 RESID 9 (D): H 7.375 7.375 8.388 -1.013 RESID 10 (S): HA 4.224 4.224 4.258 -0.034 RESID 10 (S): CA 57.758 57.758 60.608 -2.850 RESID 10 (S): CB 58.172 58.172 63.726 -5.554 RESID 10 (S): H 9.635 9.635 8.896 0.739 RESID 11 (V): HA 4.044 4.044 4.225 -0.181 RESID 11 (V): CA 62.108 62.108 62.878 -0.770 RESID 11 (V): CB 30.404 30.404 33.842 -3.438 RESID 11 (V): H 8.955 8.955 8.722 0.233 RESID 12 (S): HA 4.483 4.483 4.609 -0.126 RESID 12 (S): CA 55.522 55.522 57.614 -2.092 RESID 12 (S): CB 61.278 61.278 65.291 -4.013 RESID 12 (S): H 7.700 7.700 8.280 -0.580 RESID 13 (G): CA 42.286 42.286 45.050 -2.764 RESID 13 (G): H 8.790 8.790 8.527 0.263 RESID 14 (Q): HA 4.301 4.301 4.437 -0.136 RESID 14 (Q): CA 52.506 52.506 54.457 -1.951 RESID 14 (Q): CB 26.373 26.373 29.633 -3.260 RESID 14 (Q): H 8.160 8.160 7.961 0.199 RESID 15 (F): HA 5.397 5.397 5.298 0.099 RESID 15 (F): CA 53.504 53.504 55.365 -1.861 RESID 15 (F): CB 39.035 39.035 41.889 -2.854 RESID 15 (F): H 8.170 8.170 7.616 0.554 RESID 16 (R): HA 3.592 3.592 4.429 -0.837 RESID 16 (R): CA 53.161 53.161 55.544 -2.383 RESID 16 (R): CB 29.042 29.042 31.496 -2.454 RESID 16 (R): H 8.904 8.904 9.112 -0.208 RESID 17 (D): HA 4.331 4.331 4.732 -0.401 RESID 17 (D): CB 36.517 36.517 42.363 -5.846 RESID 17 (D): H 8.505 8.505 8.691 -0.186 RESID 18 (Q): HA 3.889 3.889 4.073 -0.184 RESID 18 (Q): CA 54.246 54.246 58.608 -4.362 RESID 18 (Q): CB 26.503 26.503 28.607 -2.104 RESID 18 (Q): H 8.606 8.606 8.817 -0.211 RESID 19 (L): HA 4.273 4.273 4.269 0.004 RESID 19 (L): CA 52.367 52.367 54.986 -2.619 RESID 19 (L): CB 39.640 39.640 42.030 -2.390 RESID 19 (L): H 8.305 8.305 8.076 0.229 N HA C CA CB H RESID 3 (T): ----- 0.247 ----- -3.304 -0.352 -0.506 RESID 4 (Q): ----- 0.045 ----- -2.812 -3.300 -0.298 RESID 5 (I): ----- -0.115 ----- ----- -4.379 0.192 RESID 6 (Q): ----- -0.671 ----- -0.630 -2.878 0.294 RESID 7 (A): ----- -0.433 ----- -1.619 -3.926 0.031 RESID 8 (L): ----- -0.296 ----- -1.697 -2.419 -0.626 RESID 9 (D): ----- -0.350 ----- -2.647 -1.398 -1.013 RESID 10 (S): ----- -0.034 ----- -2.850 -5.554 0.739 RESID 11 (V): ----- -0.181 ----- -0.770 -3.438 0.233 RESID 12 (S): ----- -0.126 ----- -2.092 -4.013 -0.580 RESID 13 (G): ----- ----- ----- -2.764 ----- 0.263 RESID 14 (Q): ----- -0.136 ----- -1.951 -3.260 0.199 RESID 15 (F): ----- 0.099 ----- -1.861 -2.854 0.554 RESID 16 (R): ----- -0.837 ----- -2.383 -2.454 -0.208 RESID 17 (D): ----- -0.401 ----- ----- -5.846 -0.186 RESID 18 (Q): ----- -0.184 ----- -4.362 -2.104 -0.211 RESID 19 (L): ----- 0.004 ----- -2.619 -2.390 0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 19 Average Difference: 0.118 +/- 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: 2.467 ppm Count: 15 Average Difference: 2.291 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 3.525 ppm Count: 17 Average Difference: 3.248 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 18 Average Difference: 0.077 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.325 0.329 RESID 2 (L): CB 38.069 38.069 42.234 -4.165 RESID 2 (L): H 8.218 8.218 8.522 -0.304 RESID 3 (T): HA 4.427 4.427 4.070 0.357 RESID 3 (T): CA 58.900 58.900 62.374 -3.474 RESID 3 (T): CB 69.080 69.080 69.546 -0.466 RESID 3 (T): H 7.153 7.153 7.875 -0.722 RESID 4 (Q): HA 3.801 3.801 3.484 0.317 RESID 4 (Q): CA 51.903 51.903 54.596 -2.692 RESID 4 (Q): CB 26.037 26.037 29.297 -3.260 RESID 4 (Q): H 8.138 8.138 8.436 -0.298 RESID 5 (I): HA 4.097 4.097 4.206 -0.109 RESID 5 (I): CB 36.889 36.889 40.606 -3.717 RESID 5 (I): H 7.613 7.613 7.547 0.066 RESID 6 (Q): HA 4.273 4.273 4.576 -0.303 RESID 6 (Q): CA 55.567 55.567 56.405 -0.838 RESID 6 (Q): CB 25.810 25.810 28.492 -2.683 RESID 6 (Q): H 8.982 8.982 8.714 0.268 RESID 7 (A): HA 4.053 4.053 4.706 -0.653 RESID 7 (A): CA 49.626 49.626 51.289 -1.663 RESID 7 (A): CB 17.129 17.129 21.813 -4.684 RESID 7 (A): H 8.226 8.226 8.447 -0.221 RESID 8 (L): HA 3.987 3.987 4.573 -0.586 RESID 8 (L): CA 53.182 53.182 54.142 -0.960 RESID 8 (L): CB 39.472 39.472 44.078 -4.606 RESID 8 (L): H 7.617 7.617 8.150 -0.533 RESID 9 (D): HA 4.364 4.364 4.856 -0.492 RESID 9 (D): CA 51.417 51.417 53.637 -2.220 RESID 9 (D): CB 41.032 41.032 43.334 -2.302 RESID 9 (D): H 7.375 7.375 8.528 -1.153 RESID 10 (S): HA 4.224 4.224 4.291 -0.067 RESID 10 (S): CA 57.758 57.758 60.806 -3.048 RESID 10 (S): CB 58.172 58.172 63.727 -5.555 RESID 10 (S): H 9.635 9.635 9.297 0.338 RESID 11 (V): HA 4.044 4.044 4.184 -0.140 RESID 11 (V): CA 62.108 62.108 62.974 -0.866 RESID 11 (V): CB 30.404 30.404 33.229 -2.825 RESID 11 (V): H 8.955 8.955 8.265 0.690 RESID 12 (S): HA 4.483 4.483 4.611 -0.128 RESID 12 (S): CA 55.522 55.522 57.326 -1.804 RESID 12 (S): CB 61.278 61.278 65.344 -4.066 RESID 12 (S): H 7.700 7.700 8.140 -0.440 RESID 13 (G): CA 42.286 42.286 44.991 -2.705 RESID 13 (G): H 8.790 8.790 8.569 0.221 RESID 14 (Q): HA 4.301 4.301 4.453 -0.152 RESID 14 (Q): CA 52.506 52.506 54.210 -1.704 RESID 14 (Q): CB 26.373 26.373 28.653 -2.280 RESID 14 (Q): H 8.160 8.160 8.211 -0.051 RESID 15 (F): HA 5.397 5.397 5.040 0.357 RESID 15 (F): CA 53.504 53.504 56.247 -2.743 RESID 15 (F): CB 39.035 39.035 41.954 -2.919 RESID 15 (F): H 8.170 8.170 7.527 0.643 RESID 16 (R): HA 3.592 3.592 4.372 -0.780 RESID 16 (R): CA 53.161 53.161 56.711 -3.550 RESID 16 (R): CB 29.042 29.042 31.459 -2.417 RESID 16 (R): H 8.904 8.904 8.842 0.062 RESID 17 (D): HA 4.331 4.331 4.612 -0.281 RESID 17 (D): CB 36.517 36.517 41.724 -5.207 RESID 17 (D): H 8.505 8.505 8.708 -0.203 RESID 18 (Q): HA 3.889 3.889 4.132 -0.243 RESID 18 (Q): CA 54.246 54.246 57.486 -3.240 RESID 18 (Q): CB 26.503 26.503 29.178 -2.675 RESID 18 (Q): H 8.606 8.606 8.393 0.213 RESID 19 (L): HA 4.273 4.273 4.153 0.120 RESID 19 (L): CA 52.367 52.367 55.424 -3.057 RESID 19 (L): CB 39.640 39.640 41.905 -2.265 RESID 19 (L): H 8.305 8.305 8.091 0.214 N HA C CA CB H RESID 3 (T): ----- 0.357 ----- -3.474 -0.466 -0.722 RESID 4 (Q): ----- 0.317 ----- -2.692 -3.260 -0.298 RESID 5 (I): ----- -0.109 ----- ----- -3.717 0.066 RESID 6 (Q): ----- -0.303 ----- -0.838 -2.683 0.268 RESID 7 (A): ----- -0.653 ----- -1.663 -4.684 -0.221 RESID 8 (L): ----- -0.586 ----- -0.960 -4.606 -0.533 RESID 9 (D): ----- -0.492 ----- -2.220 -2.302 -1.153 RESID 10 (S): ----- -0.067 ----- -3.048 -5.555 0.338 RESID 11 (V): ----- -0.140 ----- -0.866 -2.825 0.690 RESID 12 (S): ----- -0.128 ----- -1.804 -4.066 -0.440 RESID 13 (G): ----- ----- ----- -2.705 ----- 0.221 RESID 14 (Q): ----- -0.152 ----- -1.704 -2.280 -0.051 RESID 15 (F): ----- 0.357 ----- -2.743 -2.919 0.643 RESID 16 (R): ----- -0.780 ----- -3.550 -2.417 0.062 RESID 17 (D): ----- -0.281 ----- ----- -5.207 -0.203 RESID 18 (Q): ----- -0.243 ----- -3.240 -2.675 0.213 RESID 19 (L): ----- 0.120 ----- -3.057 -2.265 0.214 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 19 Average Difference: 0.084 +/- 0.389 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: 2.478 ppm Count: 15 Average Difference: 2.304 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 3.531 ppm Count: 17 Average Difference: 3.299 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 18 Average Difference: 0.067 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.553 0.101 RESID 2 (L): CB 38.069 38.069 43.033 -4.964 RESID 2 (L): H 8.218 8.218 8.498 -0.280 RESID 3 (T): HA 4.427 4.427 4.162 0.265 RESID 3 (T): CA 58.900 58.900 62.341 -3.441 RESID 3 (T): CB 69.080 69.080 69.501 -0.421 RESID 3 (T): H 7.153 7.153 7.949 -0.796 RESID 4 (Q): HA 3.801 3.801 3.033 0.768 RESID 4 (Q): CA 51.903 51.903 54.549 -2.646 RESID 4 (Q): CB 26.037 26.037 28.903 -2.866 RESID 4 (Q): H 8.138 8.138 8.306 -0.168 RESID 5 (I): HA 4.097 4.097 4.239 -0.142 RESID 5 (I): CB 36.889 36.889 39.907 -3.018 RESID 5 (I): H 7.613 7.613 7.629 -0.016 RESID 6 (Q): HA 4.273 4.273 4.646 -0.373 RESID 6 (Q): CA 55.567 55.567 55.747 -0.180 RESID 6 (Q): CB 25.810 25.810 28.526 -2.716 RESID 6 (Q): H 8.982 8.982 8.762 0.220 RESID 7 (A): HA 4.053 4.053 4.411 -0.358 RESID 7 (A): CA 49.626 49.626 51.805 -2.179 RESID 7 (A): CB 17.129 17.129 20.787 -3.658 RESID 7 (A): H 8.226 8.226 8.242 -0.016 RESID 8 (L): HA 3.987 3.987 4.533 -0.546 RESID 8 (L): CA 53.182 53.182 54.019 -0.837 RESID 8 (L): CB 39.472 39.472 41.908 -2.436 RESID 8 (L): H 7.617 7.617 8.279 -0.662 RESID 9 (D): HA 4.364 4.364 4.670 -0.306 RESID 9 (D): CA 51.417 51.417 54.845 -3.428 RESID 9 (D): CB 41.032 41.032 42.690 -1.658 RESID 9 (D): H 7.375 7.375 7.877 -0.502 RESID 10 (S): HA 4.224 4.224 4.246 -0.022 RESID 10 (S): CA 57.758 57.758 61.112 -3.354 RESID 10 (S): CB 58.172 58.172 63.708 -5.536 RESID 10 (S): H 9.635 9.635 9.207 0.428 RESID 11 (V): HA 4.044 4.044 4.073 -0.029 RESID 11 (V): CA 62.108 62.108 63.666 -1.558 RESID 11 (V): CB 30.404 30.404 32.905 -2.501 RESID 11 (V): H 8.955 8.955 7.738 1.217 RESID 12 (S): HA 4.483 4.483 4.569 -0.086 RESID 12 (S): CA 55.522 55.522 58.355 -2.833 RESID 12 (S): CB 61.278 61.278 64.100 -2.822 RESID 12 (S): H 7.700 7.700 7.843 -0.143 RESID 13 (G): CA 42.286 42.286 44.693 -2.406 RESID 13 (G): H 8.790 8.790 8.328 0.462 RESID 14 (Q): HA 4.301 4.301 4.387 -0.086 RESID 14 (Q): CA 52.506 52.506 54.632 -2.126 RESID 14 (Q): CB 26.373 26.373 29.296 -2.923 RESID 14 (Q): H 8.160 8.160 8.413 -0.253 RESID 15 (F): HA 5.397 5.397 5.269 0.128 RESID 15 (F): CA 53.504 53.504 56.008 -2.503 RESID 15 (F): CB 39.035 39.035 42.965 -3.930 RESID 15 (F): H 8.170 8.170 7.358 0.812 RESID 16 (R): HA 3.592 3.592 4.397 -0.805 RESID 16 (R): CA 53.161 53.161 55.924 -2.763 RESID 16 (R): CB 29.042 29.042 31.697 -2.655 RESID 16 (R): H 8.904 8.904 9.044 -0.140 RESID 17 (D): HA 4.331 4.331 4.595 -0.264 RESID 17 (D): CB 36.517 36.517 41.050 -4.533 RESID 17 (D): H 8.505 8.505 8.643 -0.138 RESID 18 (Q): HA 3.889 3.889 4.083 -0.194 RESID 18 (Q): CA 54.246 54.246 57.240 -2.994 RESID 18 (Q): CB 26.503 26.503 29.188 -2.685 RESID 18 (Q): H 8.606 8.606 8.560 0.046 RESID 19 (L): HA 4.273 4.273 4.103 0.170 RESID 19 (L): CA 52.367 52.367 55.643 -3.276 RESID 19 (L): CB 39.640 39.640 41.856 -2.216 RESID 19 (L): H 8.305 8.305 7.912 0.393 N HA C CA CB H RESID 3 (T): ----- 0.265 ----- -3.441 -0.421 -0.796 RESID 4 (Q): ----- 0.768 ----- -2.646 -2.866 -0.168 RESID 5 (I): ----- -0.142 ----- ----- -3.018 -0.016 RESID 6 (Q): ----- -0.373 ----- -0.180 -2.716 0.220 RESID 7 (A): ----- -0.358 ----- -2.179 -3.658 -0.016 RESID 8 (L): ----- -0.546 ----- -0.837 -2.436 -0.662 RESID 9 (D): ----- -0.306 ----- -3.428 -1.658 -0.502 RESID 10 (S): ----- -0.022 ----- -3.354 -5.536 0.428 RESID 11 (V): ----- -0.029 ----- -1.558 -2.501 1.217 RESID 12 (S): ----- -0.086 ----- -2.833 -2.822 -0.143 RESID 13 (G): ----- ----- ----- -2.406 ----- 0.462 RESID 14 (Q): ----- -0.086 ----- -2.126 -2.923 -0.253 RESID 15 (F): ----- 0.128 ----- -2.503 -3.930 0.812 RESID 16 (R): ----- -0.805 ----- -2.763 -2.655 -0.140 RESID 17 (D): ----- -0.264 ----- ----- -4.533 -0.138 RESID 18 (Q): ----- -0.194 ----- -2.994 -2.685 0.046 RESID 19 (L): ----- 0.170 ----- -3.276 -2.216 0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 19 Average Difference: 0.068 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.604 ppm Count: 15 Average Difference: 2.435 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 3.255 ppm Count: 17 Average Difference: 3.032 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 18 Average Difference: -0.026 +/- 0.502 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.822 -0.168 RESID 2 (L): CB 38.069 38.069 39.635 -1.566 RESID 2 (L): H 8.218 8.218 8.579 -0.361 RESID 3 (T): HA 4.427 4.427 4.527 -0.100 RESID 3 (T): CA 58.900 58.900 60.309 -1.409 RESID 3 (T): CB 69.080 69.080 70.669 -1.589 RESID 3 (T): H 7.153 7.153 7.615 -0.462 RESID 4 (Q): HA 3.801 3.801 2.631 1.170 RESID 4 (Q): CA 51.903 51.903 54.507 -2.604 RESID 4 (Q): CB 26.037 26.037 30.180 -4.143 RESID 4 (Q): H 8.138 8.138 8.196 -0.058 RESID 5 (I): HA 4.097 4.097 4.097 0.000 RESID 5 (I): CB 36.889 36.889 38.999 -2.110 RESID 5 (I): H 7.613 7.613 7.735 -0.122 RESID 6 (Q): HA 4.273 4.273 4.592 -0.319 RESID 6 (Q): CA 55.567 55.567 56.795 -1.228 RESID 6 (Q): CB 25.810 25.810 27.261 -1.451 RESID 6 (Q): H 8.982 8.982 8.850 0.132 RESID 7 (A): HA 4.053 4.053 4.587 -0.534 RESID 7 (A): CA 49.626 49.626 51.626 -2.000 RESID 7 (A): CB 17.129 17.129 21.000 -3.872 RESID 7 (A): H 8.226 8.226 8.335 -0.109 RESID 8 (L): HA 3.987 3.987 4.513 -0.526 RESID 8 (L): CA 53.182 53.182 53.725 -0.543 RESID 8 (L): CB 39.472 39.472 43.953 -4.481 RESID 8 (L): H 7.617 7.617 8.236 -0.619 RESID 9 (D): HA 4.364 4.364 4.816 -0.452 RESID 9 (D): CA 51.417 51.417 54.194 -2.777 RESID 9 (D): CB 41.032 41.032 42.702 -1.670 RESID 9 (D): H 7.375 7.375 7.869 -0.494 RESID 10 (S): HA 4.224 4.224 4.276 -0.052 RESID 10 (S): CA 57.758 57.758 60.901 -3.143 RESID 10 (S): CB 58.172 58.172 63.659 -5.487 RESID 10 (S): H 9.635 9.635 9.183 0.452 RESID 11 (V): HA 4.044 4.044 4.191 -0.147 RESID 11 (V): CA 62.108 62.108 62.876 -0.768 RESID 11 (V): CB 30.404 30.404 33.252 -2.848 RESID 11 (V): H 8.955 8.955 8.048 0.907 RESID 12 (S): HA 4.483 4.483 4.543 -0.060 RESID 12 (S): CA 55.522 55.522 57.925 -2.402 RESID 12 (S): CB 61.278 61.278 64.901 -3.623 RESID 12 (S): H 7.700 7.700 8.007 -0.307 RESID 13 (G): CA 42.286 42.286 44.543 -2.257 RESID 13 (G): H 8.790 8.790 8.373 0.417 RESID 14 (Q): HA 4.301 4.301 4.512 -0.211 RESID 14 (Q): CA 52.506 52.506 54.721 -2.215 RESID 14 (Q): CB 26.373 26.373 28.847 -2.474 RESID 14 (Q): H 8.160 8.160 8.174 -0.014 RESID 15 (F): HA 5.397 5.397 5.367 0.030 RESID 15 (F): CA 53.504 53.504 55.701 -2.197 RESID 15 (F): CB 39.035 39.035 42.727 -3.692 RESID 15 (F): H 8.170 8.170 7.368 0.802 RESID 16 (R): HA 3.592 3.592 4.486 -0.894 RESID 16 (R): CA 53.161 53.161 55.709 -2.549 RESID 16 (R): CB 29.042 29.042 31.832 -2.790 RESID 16 (R): H 8.904 8.904 9.065 -0.161 RESID 17 (D): HA 4.331 4.331 4.584 -0.253 RESID 17 (D): CB 36.517 36.517 41.444 -4.926 RESID 17 (D): H 8.505 8.505 8.836 -0.331 RESID 18 (Q): HA 3.889 3.889 4.018 -0.129 RESID 18 (Q): CA 54.246 54.246 58.586 -4.340 RESID 18 (Q): CB 26.503 26.503 28.724 -2.220 RESID 18 (Q): H 8.606 8.606 8.815 -0.209 RESID 19 (L): HA 4.273 4.273 4.294 -0.021 RESID 19 (L): CA 52.367 52.367 55.278 -2.911 RESID 19 (L): CB 39.640 39.640 41.945 -2.305 RESID 19 (L): H 8.305 8.305 8.073 0.232 N HA C CA CB H RESID 3 (T): ----- -0.100 ----- -1.409 -1.589 -0.462 RESID 4 (Q): ----- 1.170 ----- -2.604 -4.143 -0.058 RESID 5 (I): ----- 0.000 ----- ----- -2.110 -0.122 RESID 6 (Q): ----- -0.319 ----- -1.228 -1.451 0.132 RESID 7 (A): ----- -0.534 ----- -2.000 -3.872 -0.109 RESID 8 (L): ----- -0.526 ----- -0.543 -4.481 -0.619 RESID 9 (D): ----- -0.452 ----- -2.777 -1.670 -0.494 RESID 10 (S): ----- -0.052 ----- -3.143 -5.487 0.452 RESID 11 (V): ----- -0.147 ----- -0.768 -2.848 0.907 RESID 12 (S): ----- -0.060 ----- -2.402 -3.623 -0.307 RESID 13 (G): ----- ----- ----- -2.257 ----- 0.417 RESID 14 (Q): ----- -0.211 ----- -2.215 -2.474 -0.014 RESID 15 (F): ----- 0.030 ----- -2.197 -3.692 0.802 RESID 16 (R): ----- -0.894 ----- -2.549 -2.790 -0.161 RESID 17 (D): ----- -0.253 ----- ----- -4.926 -0.331 RESID 18 (Q): ----- -0.129 ----- -4.340 -2.220 -0.209 RESID 19 (L): ----- -0.021 ----- -2.911 -2.305 0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 19 Average Difference: 0.105 +/- 0.430 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: 2.410 ppm Count: 15 Average Difference: 2.223 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 17 Average Difference: 3.015 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 18 Average Difference: 0.017 +/- 0.433 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.610 0.044 RESID 2 (L): CB 38.069 38.069 40.873 -2.804 RESID 2 (L): H 8.218 8.218 8.639 -0.421 RESID 3 (T): HA 4.427 4.427 4.486 -0.059 RESID 3 (T): CA 58.900 58.900 60.778 -1.878 RESID 3 (T): CB 69.080 69.080 70.898 -1.818 RESID 3 (T): H 7.153 7.153 7.854 -0.701 RESID 4 (Q): HA 3.801 3.801 3.021 0.780 RESID 4 (Q): CA 51.903 51.903 54.457 -2.554 RESID 4 (Q): CB 26.037 26.037 29.446 -3.409 RESID 4 (Q): H 8.138 8.138 8.289 -0.151 RESID 5 (I): HA 4.097 4.097 4.377 -0.280 RESID 5 (I): CB 36.889 36.889 41.187 -4.298 RESID 5 (I): H 7.613 7.613 7.218 0.395 RESID 6 (Q): HA 4.273 4.273 4.744 -0.471 RESID 6 (Q): CA 55.567 55.567 56.598 -1.031 RESID 6 (Q): CB 25.810 25.810 28.507 -2.697 RESID 6 (Q): H 8.982 8.982 8.745 0.237 RESID 7 (A): HA 4.053 4.053 4.516 -0.463 RESID 7 (A): CA 49.626 49.626 51.484 -1.858 RESID 7 (A): CB 17.129 17.129 22.135 -5.006 RESID 7 (A): H 8.226 8.226 8.262 -0.036 RESID 8 (L): HA 3.987 3.987 4.832 -0.845 RESID 8 (L): CA 53.182 53.182 54.089 -0.907 RESID 8 (L): CB 39.472 39.472 42.290 -2.818 RESID 8 (L): H 7.617 7.617 8.283 -0.666 RESID 9 (D): HA 4.364 4.364 4.624 -0.260 RESID 9 (D): CA 51.417 51.417 55.015 -3.598 RESID 9 (D): CB 41.032 41.032 42.843 -1.812 RESID 9 (D): H 7.375 7.375 8.166 -0.791 RESID 10 (S): HA 4.224 4.224 4.170 0.054 RESID 10 (S): CA 57.758 57.758 61.177 -3.419 RESID 10 (S): CB 58.172 58.172 63.066 -4.894 RESID 10 (S): H 9.635 9.635 8.821 0.814 RESID 11 (V): HA 4.044 4.044 3.987 0.057 RESID 11 (V): CA 62.108 62.108 63.412 -1.304 RESID 11 (V): CB 30.404 30.404 32.365 -1.961 RESID 11 (V): H 8.955 8.955 8.220 0.735 RESID 12 (S): HA 4.483 4.483 4.486 -0.003 RESID 12 (S): CA 55.522 55.522 57.889 -2.367 RESID 12 (S): CB 61.278 61.278 64.399 -3.121 RESID 12 (S): H 7.700 7.700 7.878 -0.178 RESID 13 (G): CA 42.286 42.286 44.596 -2.310 RESID 13 (G): H 8.790 8.790 8.095 0.695 RESID 14 (Q): HA 4.301 4.301 4.246 0.055 RESID 14 (Q): CA 52.506 52.506 56.084 -3.578 RESID 14 (Q): CB 26.373 26.373 28.845 -2.471 RESID 14 (Q): H 8.160 8.160 8.335 -0.175 RESID 15 (F): HA 5.397 5.397 5.435 -0.038 RESID 15 (F): CA 53.504 53.504 55.712 -2.208 RESID 15 (F): CB 39.035 39.035 42.559 -3.523 RESID 15 (F): H 8.170 8.170 7.355 0.815 RESID 16 (R): HA 3.592 3.592 4.414 -0.822 RESID 16 (R): CA 53.161 53.161 55.585 -2.424 RESID 16 (R): CB 29.042 29.042 32.274 -3.232 RESID 16 (R): H 8.904 8.904 8.944 -0.040 RESID 17 (D): HA 4.331 4.331 4.645 -0.314 RESID 17 (D): CB 36.517 36.517 41.526 -5.009 RESID 17 (D): H 8.505 8.505 8.791 -0.286 RESID 18 (Q): HA 3.889 3.889 4.115 -0.226 RESID 18 (Q): CA 54.246 54.246 58.247 -4.001 RESID 18 (Q): CB 26.503 26.503 29.078 -2.575 RESID 18 (Q): H 8.606 8.606 8.621 -0.015 RESID 19 (L): HA 4.273 4.273 4.453 -0.180 RESID 19 (L): CA 52.367 52.367 55.616 -3.249 RESID 19 (L): CB 39.640 39.640 41.896 -2.256 RESID 19 (L): H 8.305 8.305 7.738 0.567 N HA C CA CB H RESID 3 (T): ----- -0.059 ----- -1.878 -1.818 -0.701 RESID 4 (Q): ----- 0.780 ----- -2.554 -3.409 -0.151 RESID 5 (I): ----- -0.280 ----- ----- -4.298 0.395 RESID 6 (Q): ----- -0.471 ----- -1.031 -2.697 0.237 RESID 7 (A): ----- -0.463 ----- -1.858 -5.006 -0.036 RESID 8 (L): ----- -0.845 ----- -0.907 -2.818 -0.666 RESID 9 (D): ----- -0.260 ----- -3.598 -1.812 -0.791 RESID 10 (S): ----- 0.054 ----- -3.419 -4.894 0.814 RESID 11 (V): ----- 0.057 ----- -1.304 -1.961 0.735 RESID 12 (S): ----- -0.003 ----- -2.367 -3.121 -0.178 RESID 13 (G): ----- ----- ----- -2.310 ----- 0.695 RESID 14 (Q): ----- 0.055 ----- -3.578 -2.471 -0.175 RESID 15 (F): ----- -0.038 ----- -2.208 -3.523 0.815 RESID 16 (R): ----- -0.822 ----- -2.424 -3.232 -0.040 RESID 17 (D): ----- -0.314 ----- ----- -5.009 -0.286 RESID 18 (Q): ----- -0.226 ----- -4.001 -2.575 -0.015 RESID 19 (L): ----- -0.180 ----- -3.249 -2.256 0.567 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 19 Average Difference: 0.121 +/- 0.395 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: 2.618 ppm Count: 15 Average Difference: 2.446 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 3.327 ppm Count: 17 Average Difference: 3.159 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 18 Average Difference: -0.044 +/- 0.529 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.456 0.198 RESID 2 (L): CB 38.069 38.069 42.797 -4.728 RESID 2 (L): H 8.218 8.218 8.512 -0.294 RESID 3 (T): HA 4.427 4.427 4.237 0.190 RESID 3 (T): CA 58.900 58.900 61.379 -2.479 RESID 3 (T): CB 69.080 69.080 69.985 -0.905 RESID 3 (T): H 7.153 7.153 7.782 -0.629 RESID 4 (Q): HA 3.801 3.801 3.548 0.253 RESID 4 (Q): CA 51.903 51.903 54.408 -2.505 RESID 4 (Q): CB 26.037 26.037 28.787 -2.750 RESID 4 (Q): H 8.138 8.138 8.360 -0.222 RESID 5 (I): HA 4.097 4.097 4.346 -0.249 RESID 5 (I): CB 36.889 36.889 40.908 -4.019 RESID 5 (I): H 7.613 7.613 7.348 0.265 RESID 6 (Q): HA 4.273 4.273 4.680 -0.407 RESID 6 (Q): CA 55.567 55.567 56.679 -1.112 RESID 6 (Q): CB 25.810 25.810 28.520 -2.710 RESID 6 (Q): H 8.982 8.982 8.806 0.176 RESID 7 (A): HA 4.053 4.053 4.483 -0.430 RESID 7 (A): CA 49.626 49.626 51.238 -1.612 RESID 7 (A): CB 17.129 17.129 21.303 -4.174 RESID 7 (A): H 8.226 8.226 8.021 0.205 RESID 8 (L): HA 3.987 3.987 4.200 -0.213 RESID 8 (L): CA 53.182 53.182 54.947 -1.765 RESID 8 (L): CB 39.472 39.472 41.790 -2.318 RESID 8 (L): H 7.617 7.617 8.293 -0.676 RESID 9 (D): HA 4.364 4.364 4.728 -0.364 RESID 9 (D): CA 51.417 51.417 54.505 -3.088 RESID 9 (D): CB 41.032 41.032 42.101 -1.069 RESID 9 (D): H 7.375 7.375 8.319 -0.944 RESID 10 (S): HA 4.224 4.224 4.241 -0.017 RESID 10 (S): CA 57.758 57.758 60.675 -2.917 RESID 10 (S): CB 58.172 58.172 63.778 -5.606 RESID 10 (S): H 9.635 9.635 9.221 0.414 RESID 11 (V): HA 4.044 4.044 4.184 -0.140 RESID 11 (V): CA 62.108 62.108 62.864 -0.756 RESID 11 (V): CB 30.404 30.404 33.839 -3.435 RESID 11 (V): H 8.955 8.955 8.367 0.588 RESID 12 (S): HA 4.483 4.483 4.592 -0.109 RESID 12 (S): CA 55.522 55.522 57.727 -2.205 RESID 12 (S): CB 61.278 61.278 65.021 -3.743 RESID 12 (S): H 7.700 7.700 8.128 -0.428 RESID 13 (G): CA 42.286 42.286 44.788 -2.502 RESID 13 (G): H 8.790 8.790 8.381 0.409 RESID 14 (Q): HA 4.301 4.301 4.370 -0.069 RESID 14 (Q): CA 52.506 52.506 54.737 -2.231 RESID 14 (Q): CB 26.373 26.373 29.151 -2.777 RESID 14 (Q): H 8.160 8.160 8.163 -0.003 RESID 15 (F): HA 5.397 5.397 5.315 0.082 RESID 15 (F): CA 53.504 53.504 56.356 -2.852 RESID 15 (F): CB 39.035 39.035 42.122 -3.087 RESID 15 (F): H 8.170 8.170 7.475 0.695 RESID 16 (R): HA 3.592 3.592 4.373 -0.781 RESID 16 (R): CA 53.161 53.161 55.626 -2.465 RESID 16 (R): CB 29.042 29.042 31.982 -2.940 RESID 16 (R): H 8.904 8.904 8.914 -0.010 RESID 17 (D): HA 4.331 4.331 4.687 -0.356 RESID 17 (D): CB 36.517 36.517 41.576 -5.059 RESID 17 (D): H 8.505 8.505 8.814 -0.309 RESID 18 (Q): HA 3.889 3.889 4.088 -0.199 RESID 18 (Q): CA 54.246 54.246 57.526 -3.280 RESID 18 (Q): CB 26.503 26.503 28.933 -2.429 RESID 18 (Q): H 8.606 8.606 8.659 -0.053 RESID 19 (L): HA 4.273 4.273 4.126 0.147 RESID 19 (L): CA 52.367 52.367 54.818 -2.451 RESID 19 (L): CB 39.640 39.640 41.339 -1.699 RESID 19 (L): H 8.305 8.305 7.899 0.406 N HA C CA CB H RESID 3 (T): ----- 0.190 ----- -2.479 -0.905 -0.629 RESID 4 (Q): ----- 0.253 ----- -2.505 -2.750 -0.222 RESID 5 (I): ----- -0.249 ----- ----- -4.019 0.265 RESID 6 (Q): ----- -0.407 ----- -1.112 -2.710 0.176 RESID 7 (A): ----- -0.430 ----- -1.612 -4.174 0.205 RESID 8 (L): ----- -0.213 ----- -1.765 -2.318 -0.676 RESID 9 (D): ----- -0.364 ----- -3.088 -1.069 -0.944 RESID 10 (S): ----- -0.017 ----- -2.917 -5.606 0.414 RESID 11 (V): ----- -0.140 ----- -0.756 -3.435 0.588 RESID 12 (S): ----- -0.109 ----- -2.205 -3.743 -0.428 RESID 13 (G): ----- ----- ----- -2.502 ----- 0.409 RESID 14 (Q): ----- -0.069 ----- -2.231 -2.777 -0.003 RESID 15 (F): ----- 0.082 ----- -2.852 -3.087 0.695 RESID 16 (R): ----- -0.781 ----- -2.465 -2.940 -0.010 RESID 17 (D): ----- -0.356 ----- ----- -5.059 -0.309 RESID 18 (Q): ----- -0.199 ----- -3.280 -2.429 -0.053 RESID 19 (L): ----- 0.147 ----- -2.451 -1.699 0.406 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 19 Average Difference: 0.091 +/- 0.313 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: 2.381 ppm Count: 15 Average Difference: 2.281 +/- 0.707 ppm DATA CS_STAT_INFO CB RMS: 3.393 ppm Count: 17 Average Difference: 3.144 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 18 Average Difference: 0.023 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.317 0.337 RESID 2 (L): CB 38.069 38.069 42.388 -4.319 RESID 2 (L): H 8.218 8.218 8.660 -0.442 RESID 3 (T): HA 4.427 4.427 4.088 0.339 RESID 3 (T): CA 58.900 58.900 62.832 -3.932 RESID 3 (T): CB 69.080 69.080 69.286 -0.206 RESID 3 (T): H 7.153 7.153 7.999 -0.846 RESID 4 (Q): HA 3.801 3.801 3.565 0.236 RESID 4 (Q): CA 51.903 51.903 54.322 -2.419 RESID 4 (Q): CB 26.037 26.037 29.032 -2.995 RESID 4 (Q): H 8.138 8.138 8.378 -0.240 RESID 5 (I): HA 4.097 4.097 4.105 -0.008 RESID 5 (I): CB 36.889 36.889 39.757 -2.868 RESID 5 (I): H 7.613 7.613 7.681 -0.068 RESID 6 (Q): HA 4.273 4.273 4.857 -0.584 RESID 6 (Q): CA 55.567 55.567 56.246 -0.679 RESID 6 (Q): CB 25.810 25.810 29.037 -3.227 RESID 6 (Q): H 8.982 8.982 8.589 0.393 RESID 7 (A): HA 4.053 4.053 4.427 -0.374 RESID 7 (A): CA 49.626 49.626 51.733 -2.107 RESID 7 (A): CB 17.129 17.129 20.478 -3.349 RESID 7 (A): H 8.226 8.226 8.162 0.064 RESID 8 (L): HA 3.987 3.987 4.499 -0.512 RESID 8 (L): CA 53.182 53.182 54.553 -1.371 RESID 8 (L): CB 39.472 39.472 43.678 -4.205 RESID 8 (L): H 7.617 7.617 8.179 -0.562 RESID 9 (D): HA 4.364 4.364 5.050 -0.686 RESID 9 (D): CA 51.417 51.417 53.594 -2.177 RESID 9 (D): CB 41.032 41.032 43.303 -2.271 RESID 9 (D): H 7.375 7.375 7.877 -0.502 RESID 10 (S): HA 4.224 4.224 4.250 -0.026 RESID 10 (S): CA 57.758 57.758 61.031 -3.273 RESID 10 (S): CB 58.172 58.172 63.389 -5.217 RESID 10 (S): H 9.635 9.635 9.073 0.562 RESID 11 (V): HA 4.044 4.044 4.106 -0.062 RESID 11 (V): CA 62.108 62.108 63.304 -1.196 RESID 11 (V): CB 30.404 30.404 32.859 -2.455 RESID 11 (V): H 8.955 8.955 8.099 0.856 RESID 12 (S): HA 4.483 4.483 4.550 -0.067 RESID 12 (S): CA 55.522 55.522 57.784 -2.262 RESID 12 (S): CB 61.278 61.278 64.915 -3.637 RESID 12 (S): H 7.700 7.700 8.011 -0.311 RESID 13 (G): CA 42.286 42.286 44.626 -2.340 RESID 13 (G): H 8.790 8.790 8.306 0.484 RESID 14 (Q): HA 4.301 4.301 4.368 -0.067 RESID 14 (Q): CA 52.506 52.506 54.680 -2.174 RESID 14 (Q): CB 26.373 26.373 28.861 -2.488 RESID 14 (Q): H 8.160 8.160 7.984 0.176 RESID 15 (F): HA 5.397 5.397 5.323 0.074 RESID 15 (F): CA 53.504 53.504 55.794 -2.290 RESID 15 (F): CB 39.035 39.035 42.776 -3.741 RESID 15 (F): H 8.170 8.170 7.440 0.730 RESID 16 (R): HA 3.592 3.592 4.440 -0.848 RESID 16 (R): CA 53.161 53.161 55.885 -2.724 RESID 16 (R): CB 29.042 29.042 31.709 -2.667 RESID 16 (R): H 8.904 8.904 9.121 -0.217 RESID 17 (D): HA 4.331 4.331 4.672 -0.341 RESID 17 (D): CB 36.517 36.517 41.611 -5.094 RESID 17 (D): H 8.505 8.505 8.659 -0.154 RESID 18 (Q): HA 3.889 3.889 4.074 -0.185 RESID 18 (Q): CA 54.246 54.246 57.673 -3.427 RESID 18 (Q): CB 26.503 26.503 28.833 -2.330 RESID 18 (Q): H 8.606 8.606 8.537 0.069 RESID 19 (L): HA 4.273 4.273 4.265 0.008 RESID 19 (L): CA 52.367 52.367 55.228 -2.861 RESID 19 (L): CB 39.640 39.640 41.598 -1.958 RESID 19 (L): H 8.305 8.305 7.865 0.440 N HA C CA CB H RESID 3 (T): ----- 0.339 ----- -3.932 -0.206 -0.846 RESID 4 (Q): ----- 0.236 ----- -2.419 -2.995 -0.240 RESID 5 (I): ----- -0.008 ----- ----- -2.868 -0.068 RESID 6 (Q): ----- -0.584 ----- -0.679 -3.227 0.393 RESID 7 (A): ----- -0.374 ----- -2.107 -3.349 0.064 RESID 8 (L): ----- -0.512 ----- -1.371 -4.205 -0.562 RESID 9 (D): ----- -0.686 ----- -2.177 -2.271 -0.502 RESID 10 (S): ----- -0.026 ----- -3.273 -5.217 0.562 RESID 11 (V): ----- -0.062 ----- -1.196 -2.455 0.856 RESID 12 (S): ----- -0.067 ----- -2.262 -3.637 -0.311 RESID 13 (G): ----- ----- ----- -2.340 ----- 0.484 RESID 14 (Q): ----- -0.067 ----- -2.174 -2.488 0.176 RESID 15 (F): ----- 0.074 ----- -2.290 -3.741 0.730 RESID 16 (R): ----- -0.848 ----- -2.724 -2.667 -0.217 RESID 17 (D): ----- -0.341 ----- ----- -5.094 -0.154 RESID 18 (Q): ----- -0.185 ----- -3.427 -2.330 0.069 RESID 19 (L): ----- 0.008 ----- -2.861 -1.958 0.440 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: 19 Average Difference: 0.102 +/- 0.381 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: 2.489 ppm Count: 15 Average Difference: 2.349 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 3.337 ppm Count: 17 Average Difference: 3.119 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 18 Average Difference: -0.024 +/- 0.479 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.417 0.237 RESID 2 (L): CB 38.069 38.069 42.898 -4.829 RESID 2 (L): H 8.218 8.218 8.545 -0.327 RESID 3 (T): HA 4.427 4.427 4.254 0.173 RESID 3 (T): CA 58.900 58.900 61.404 -2.504 RESID 3 (T): CB 69.080 69.080 70.025 -0.945 RESID 3 (T): H 7.153 7.153 7.666 -0.513 RESID 4 (Q): HA 3.801 3.801 3.879 -0.078 RESID 4 (Q): CA 51.903 51.903 54.525 -2.622 RESID 4 (Q): CB 26.037 26.037 29.548 -3.511 RESID 4 (Q): H 8.138 8.138 8.306 -0.168 RESID 5 (I): HA 4.097 4.097 4.135 -0.038 RESID 5 (I): CB 36.889 36.889 40.548 -3.659 RESID 5 (I): H 7.613 7.613 7.202 0.411 RESID 6 (Q): HA 4.273 4.273 4.591 -0.318 RESID 6 (Q): CA 55.567 55.567 57.236 -1.669 RESID 6 (Q): CB 25.810 25.810 27.823 -2.013 RESID 6 (Q): H 8.982 8.982 8.780 0.202 RESID 7 (A): HA 4.053 4.053 4.539 -0.486 RESID 7 (A): CA 49.626 49.626 51.209 -1.583 RESID 7 (A): CB 17.129 17.129 21.770 -4.641 RESID 7 (A): H 8.226 8.226 8.247 -0.021 RESID 8 (L): HA 3.987 3.987 4.366 -0.379 RESID 8 (L): CA 53.182 53.182 54.752 -1.570 RESID 8 (L): CB 39.472 39.472 41.687 -2.215 RESID 8 (L): H 7.617 7.617 8.266 -0.649 RESID 9 (D): HA 4.364 4.364 4.629 -0.265 RESID 9 (D): CA 51.417 51.417 54.669 -3.252 RESID 9 (D): CB 41.032 41.032 42.161 -1.129 RESID 9 (D): H 7.375 7.375 8.396 -1.021 RESID 10 (S): HA 4.224 4.224 4.170 0.054 RESID 10 (S): CA 57.758 57.758 61.188 -3.430 RESID 10 (S): CB 58.172 58.172 63.675 -5.503 RESID 10 (S): H 9.635 9.635 8.941 0.694 RESID 11 (V): HA 4.044 4.044 4.082 -0.038 RESID 11 (V): CA 62.108 62.108 63.235 -1.127 RESID 11 (V): CB 30.404 30.404 33.170 -2.766 RESID 11 (V): H 8.955 8.955 8.322 0.633 RESID 12 (S): HA 4.483 4.483 4.567 -0.084 RESID 12 (S): CA 55.522 55.522 57.792 -2.270 RESID 12 (S): CB 61.278 61.278 64.948 -3.670 RESID 12 (S): H 7.700 7.700 7.976 -0.276 RESID 13 (G): CA 42.286 42.286 44.816 -2.530 RESID 13 (G): H 8.790 8.790 8.499 0.291 RESID 14 (Q): HA 4.301 4.301 4.338 -0.037 RESID 14 (Q): CA 52.506 52.506 54.674 -2.168 RESID 14 (Q): CB 26.373 26.373 29.583 -3.210 RESID 14 (Q): H 8.160 8.160 8.378 -0.218 RESID 15 (F): HA 5.397 5.397 5.251 0.146 RESID 15 (F): CA 53.504 53.504 55.782 -2.277 RESID 15 (F): CB 39.035 39.035 42.360 -3.325 RESID 15 (F): H 8.170 8.170 7.524 0.646 RESID 16 (R): HA 3.592 3.592 4.305 -0.713 RESID 16 (R): CA 53.161 53.161 56.255 -3.094 RESID 16 (R): CB 29.042 29.042 31.750 -2.708 RESID 16 (R): H 8.904 8.904 8.865 0.039 RESID 17 (D): HA 4.331 4.331 4.657 -0.326 RESID 17 (D): CB 36.517 36.517 41.374 -4.857 RESID 17 (D): H 8.505 8.505 8.735 -0.230 RESID 18 (Q): HA 3.889 3.889 4.169 -0.280 RESID 18 (Q): CA 54.246 54.246 56.348 -2.102 RESID 18 (Q): CB 26.503 26.503 29.102 -2.599 RESID 18 (Q): H 8.606 8.606 8.709 -0.103 RESID 19 (L): HA 4.273 4.273 3.942 0.331 RESID 19 (L): CA 52.367 52.367 55.344 -2.977 RESID 19 (L): CB 39.640 39.640 41.944 -2.304 RESID 19 (L): H 8.305 8.305 7.753 0.552 N HA C CA CB H RESID 3 (T): ----- 0.173 ----- -2.504 -0.945 -0.513 RESID 4 (Q): ----- -0.078 ----- -2.622 -3.511 -0.168 RESID 5 (I): ----- -0.038 ----- ----- -3.659 0.411 RESID 6 (Q): ----- -0.318 ----- -1.669 -2.013 0.202 RESID 7 (A): ----- -0.486 ----- -1.583 -4.641 -0.021 RESID 8 (L): ----- -0.379 ----- -1.570 -2.215 -0.649 RESID 9 (D): ----- -0.265 ----- -3.252 -1.129 -1.021 RESID 10 (S): ----- 0.054 ----- -3.430 -5.503 0.694 RESID 11 (V): ----- -0.038 ----- -1.127 -2.766 0.633 RESID 12 (S): ----- -0.084 ----- -2.270 -3.670 -0.276 RESID 13 (G): ----- ----- ----- -2.530 ----- 0.291 RESID 14 (Q): ----- -0.037 ----- -2.168 -3.210 -0.218 RESID 15 (F): ----- 0.146 ----- -2.277 -3.325 0.646 RESID 16 (R): ----- -0.713 ----- -3.094 -2.708 0.039 RESID 17 (D): ----- -0.326 ----- ----- -4.857 -0.230 RESID 18 (Q): ----- -0.280 ----- -2.102 -2.599 -0.103 RESID 19 (L): ----- 0.331 ----- -2.977 -2.304 0.552 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 19 Average Difference: 0.082 +/- 0.297 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: 2.433 ppm Count: 15 Average Difference: 2.345 +/- 0.672 ppm DATA CS_STAT_INFO CB RMS: 3.408 ppm Count: 17 Average Difference: 3.170 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 18 Average Difference: 0.003 +/- 0.482 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.606 0.048 RESID 2 (L): CB 38.069 38.069 40.835 -2.766 RESID 2 (L): H 8.218 8.218 8.500 -0.282 RESID 3 (T): HA 4.427 4.427 4.214 0.213 RESID 3 (T): CA 58.900 58.900 61.500 -2.600 RESID 3 (T): CB 69.080 69.080 69.571 -0.491 RESID 3 (T): H 7.153 7.153 7.659 -0.506 RESID 4 (Q): HA 3.801 3.801 3.272 0.529 RESID 4 (Q): CA 51.903 51.903 54.620 -2.717 RESID 4 (Q): CB 26.037 26.037 28.544 -2.507 RESID 4 (Q): H 8.138 8.138 8.399 -0.261 RESID 5 (I): HA 4.097 4.097 4.260 -0.163 RESID 5 (I): CB 36.889 36.889 41.903 -5.014 RESID 5 (I): H 7.613 7.613 7.268 0.345 RESID 6 (Q): HA 4.273 4.273 4.977 -0.704 RESID 6 (Q): CA 55.567 55.567 54.439 1.128 RESID 6 (Q): CB 25.810 25.810 28.182 -2.372 RESID 6 (Q): H 8.982 8.982 8.573 0.409 RESID 7 (A): HA 4.053 4.053 4.515 -0.462 RESID 7 (A): CA 49.626 49.626 51.207 -1.581 RESID 7 (A): CB 17.129 17.129 21.587 -4.458 RESID 7 (A): H 8.226 8.226 8.402 -0.176 RESID 8 (L): HA 3.987 3.987 4.232 -0.245 RESID 8 (L): CA 53.182 53.182 55.017 -1.835 RESID 8 (L): CB 39.472 39.472 41.721 -2.249 RESID 8 (L): H 7.617 7.617 8.309 -0.692 RESID 9 (D): HA 4.364 4.364 4.573 -0.209 RESID 9 (D): CA 51.417 51.417 54.533 -3.116 RESID 9 (D): CB 41.032 41.032 42.923 -1.891 RESID 9 (D): H 7.375 7.375 7.875 -0.500 RESID 10 (S): HA 4.224 4.224 4.295 -0.071 RESID 10 (S): CA 57.758 57.758 60.599 -2.841 RESID 10 (S): CB 58.172 58.172 63.613 -5.441 RESID 10 (S): H 9.635 9.635 8.950 0.685 RESID 11 (V): HA 4.044 4.044 4.150 -0.106 RESID 11 (V): CA 62.108 62.108 63.551 -1.443 RESID 11 (V): CB 30.404 30.404 33.165 -2.761 RESID 11 (V): H 8.955 8.955 8.589 0.366 RESID 12 (S): HA 4.483 4.483 4.614 -0.131 RESID 12 (S): CA 55.522 55.522 58.179 -2.657 RESID 12 (S): CB 61.278 61.278 64.872 -3.594 RESID 12 (S): H 7.700 7.700 7.977 -0.277 RESID 13 (G): CA 42.286 42.286 44.684 -2.398 RESID 13 (G): H 8.790 8.790 8.332 0.458 RESID 14 (Q): HA 4.301 4.301 4.484 -0.183 RESID 14 (Q): CA 52.506 52.506 55.162 -2.656 RESID 14 (Q): CB 26.373 26.373 29.720 -3.347 RESID 14 (Q): H 8.160 8.160 8.320 -0.160 RESID 15 (F): HA 5.397 5.397 5.170 0.227 RESID 15 (F): CA 53.504 53.504 55.985 -2.481 RESID 15 (F): CB 39.035 39.035 41.088 -2.053 RESID 15 (F): H 8.170 8.170 7.567 0.603 RESID 16 (R): HA 3.592 3.592 4.242 -0.650 RESID 16 (R): CA 53.161 53.161 56.267 -3.106 RESID 16 (R): CB 29.042 29.042 31.573 -2.531 RESID 16 (R): H 8.904 8.904 8.871 0.033 RESID 17 (D): HA 4.331 4.331 4.558 -0.227 RESID 17 (D): CB 36.517 36.517 40.823 -4.306 RESID 17 (D): H 8.505 8.505 8.791 -0.286 RESID 18 (Q): HA 3.889 3.889 4.178 -0.289 RESID 18 (Q): CA 54.246 54.246 56.567 -2.321 RESID 18 (Q): CB 26.503 26.503 29.097 -2.594 RESID 18 (Q): H 8.606 8.606 8.483 0.123 RESID 19 (L): HA 4.273 4.273 4.262 0.011 RESID 19 (L): CA 52.367 52.367 55.584 -3.217 RESID 19 (L): CB 39.640 39.640 42.371 -2.731 RESID 19 (L): H 8.305 8.305 7.467 0.838 N HA C CA CB H RESID 3 (T): ----- 0.213 ----- -2.600 -0.491 -0.506 RESID 4 (Q): ----- 0.529 ----- -2.717 -2.507 -0.261 RESID 5 (I): ----- -0.163 ----- ----- -5.014 0.345 RESID 6 (Q): ----- -0.704 ----- 1.128 -2.372 0.409 RESID 7 (A): ----- -0.462 ----- -1.581 -4.458 -0.176 RESID 8 (L): ----- -0.245 ----- -1.835 -2.249 -0.692 RESID 9 (D): ----- -0.209 ----- -3.116 -1.891 -0.500 RESID 10 (S): ----- -0.071 ----- -2.841 -5.441 0.685 RESID 11 (V): ----- -0.106 ----- -1.443 -2.761 0.366 RESID 12 (S): ----- -0.131 ----- -2.657 -3.594 -0.277 RESID 13 (G): ----- ----- ----- -2.398 ----- 0.458 RESID 14 (Q): ----- -0.183 ----- -2.656 -3.347 -0.160 RESID 15 (F): ----- 0.227 ----- -2.481 -2.053 0.603 RESID 16 (R): ----- -0.650 ----- -3.106 -2.531 0.033 RESID 17 (D): ----- -0.227 ----- ----- -4.306 -0.286 RESID 18 (Q): ----- -0.289 ----- -2.321 -2.594 0.123 RESID 19 (L): ----- 0.011 ----- -3.217 -2.731 0.838 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 19 Average Difference: 0.092 +/- 0.333 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: 2.484 ppm Count: 15 Average Difference: 2.256 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 3.237 ppm Count: 17 Average Difference: 3.006 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 18 Average Difference: -0.040 +/- 0.454 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.635 0.019 RESID 2 (L): CB 38.069 38.069 39.603 -1.534 RESID 2 (L): H 8.218 8.218 8.558 -0.340 RESID 3 (T): HA 4.427 4.427 4.574 -0.147 RESID 3 (T): CA 58.900 58.900 60.044 -1.144 RESID 3 (T): CB 69.080 69.080 70.934 -1.854 RESID 3 (T): H 7.153 7.153 7.786 -0.633 RESID 4 (Q): HA 3.801 3.801 2.827 0.974 RESID 4 (Q): CA 51.903 51.903 54.342 -2.439 RESID 4 (Q): CB 26.037 26.037 29.112 -3.075 RESID 4 (Q): H 8.138 8.138 8.283 -0.145 RESID 5 (I): HA 4.097 4.097 4.230 -0.133 RESID 5 (I): CB 36.889 36.889 41.106 -4.217 RESID 5 (I): H 7.613 7.613 7.000 0.613 RESID 6 (Q): HA 4.273 4.273 4.798 -0.525 RESID 6 (Q): CA 55.567 55.567 56.661 -1.094 RESID 6 (Q): CB 25.810 25.810 28.372 -2.562 RESID 6 (Q): H 8.982 8.982 8.799 0.183 RESID 7 (A): HA 4.053 4.053 4.638 -0.585 RESID 7 (A): CA 49.626 49.626 50.842 -1.216 RESID 7 (A): CB 17.129 17.129 21.976 -4.847 RESID 7 (A): H 8.226 8.226 8.410 -0.184 RESID 8 (L): HA 3.987 3.987 4.285 -0.298 RESID 8 (L): CA 53.182 53.182 54.598 -1.416 RESID 8 (L): CB 39.472 39.472 42.886 -3.414 RESID 8 (L): H 7.617 7.617 8.341 -0.724 RESID 9 (D): HA 4.364 4.364 4.650 -0.286 RESID 9 (D): CA 51.417 51.417 54.511 -3.094 RESID 9 (D): CB 41.032 41.032 42.727 -1.696 RESID 9 (D): H 7.375 7.375 8.167 -0.792 RESID 10 (S): HA 4.224 4.224 4.236 -0.012 RESID 10 (S): CA 57.758 57.758 61.071 -3.313 RESID 10 (S): CB 58.172 58.172 63.672 -5.500 RESID 10 (S): H 9.635 9.635 8.960 0.675 RESID 11 (V): HA 4.044 4.044 4.043 0.001 RESID 11 (V): CA 62.108 62.108 63.545 -1.437 RESID 11 (V): CB 30.404 30.404 32.746 -2.342 RESID 11 (V): H 8.955 8.955 8.246 0.709 RESID 12 (S): HA 4.483 4.483 4.560 -0.077 RESID 12 (S): CA 55.522 55.522 57.691 -2.169 RESID 12 (S): CB 61.278 61.278 64.995 -3.717 RESID 12 (S): H 7.700 7.700 7.993 -0.293 RESID 13 (G): CA 42.286 42.286 44.891 -2.605 RESID 13 (G): H 8.790 8.790 8.386 0.404 RESID 14 (Q): HA 4.301 4.301 4.574 -0.273 RESID 14 (Q): CA 52.506 52.506 54.885 -2.379 RESID 14 (Q): CB 26.373 26.373 29.110 -2.736 RESID 14 (Q): H 8.160 8.160 8.144 0.016 RESID 15 (F): HA 5.397 5.397 5.169 0.228 RESID 15 (F): CA 53.504 53.504 56.040 -2.536 RESID 15 (F): CB 39.035 39.035 41.849 -2.814 RESID 15 (F): H 8.170 8.170 7.788 0.382 RESID 16 (R): HA 3.592 3.592 4.218 -0.626 RESID 16 (R): CA 53.161 53.161 56.581 -3.420 RESID 16 (R): CB 29.042 29.042 31.501 -2.459 RESID 16 (R): H 8.904 8.904 8.965 -0.061 RESID 17 (D): HA 4.331 4.331 4.609 -0.278 RESID 17 (D): CB 36.517 36.517 41.357 -4.840 RESID 17 (D): H 8.505 8.505 8.747 -0.242 RESID 18 (Q): HA 3.889 3.889 4.101 -0.212 RESID 18 (Q): CA 54.246 54.246 57.335 -3.089 RESID 18 (Q): CB 26.503 26.503 29.065 -2.562 RESID 18 (Q): H 8.606 8.606 8.486 0.120 RESID 19 (L): HA 4.273 4.273 4.159 0.114 RESID 19 (L): CA 52.367 52.367 54.709 -2.342 RESID 19 (L): CB 39.640 39.640 41.582 -1.942 RESID 19 (L): H 8.305 8.305 7.772 0.533 N HA C CA CB H RESID 3 (T): ----- -0.147 ----- -1.144 -1.854 -0.633 RESID 4 (Q): ----- 0.974 ----- -2.439 -3.075 -0.145 RESID 5 (I): ----- -0.133 ----- ----- -4.217 0.613 RESID 6 (Q): ----- -0.525 ----- -1.094 -2.562 0.183 RESID 7 (A): ----- -0.585 ----- -1.216 -4.847 -0.184 RESID 8 (L): ----- -0.298 ----- -1.416 -3.414 -0.724 RESID 9 (D): ----- -0.286 ----- -3.094 -1.696 -0.792 RESID 10 (S): ----- -0.012 ----- -3.313 -5.500 0.675 RESID 11 (V): ----- 0.001 ----- -1.437 -2.342 0.709 RESID 12 (S): ----- -0.077 ----- -2.169 -3.717 -0.293 RESID 13 (G): ----- ----- ----- -2.605 ----- 0.404 RESID 14 (Q): ----- -0.273 ----- -2.379 -2.736 0.016 RESID 15 (F): ----- 0.228 ----- -2.536 -2.814 0.382 RESID 16 (R): ----- -0.626 ----- -3.420 -2.459 -0.061 RESID 17 (D): ----- -0.278 ----- ----- -4.840 -0.242 RESID 18 (Q): ----- -0.212 ----- -3.089 -2.562 0.120 RESID 19 (L): ----- 0.114 ----- -2.342 -1.942 0.533 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 19 Average Difference: 0.073 +/- 0.387 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: 2.378 ppm Count: 15 Average Difference: 2.246 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 3.275 ppm Count: 17 Average Difference: 3.065 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 18 Average Difference: -0.012 +/- 0.475 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.702 -0.048 RESID 2 (L): CB 38.069 38.069 42.016 -3.947 RESID 2 (L): H 8.218 8.218 8.541 -0.323 RESID 3 (T): HA 4.427 4.427 4.305 0.122 RESID 3 (T): CA 58.900 58.900 61.055 -2.155 RESID 3 (T): CB 69.080 69.080 69.769 -0.689 RESID 3 (T): H 7.153 7.153 7.733 -0.580 RESID 4 (Q): HA 3.801 3.801 3.077 0.724 RESID 4 (Q): CA 51.903 51.903 54.379 -2.476 RESID 4 (Q): CB 26.037 26.037 29.184 -3.147 RESID 4 (Q): H 8.138 8.138 8.233 -0.095 RESID 5 (I): HA 4.097 4.097 4.054 0.043 RESID 5 (I): CB 36.889 36.889 39.581 -2.692 RESID 5 (I): H 7.613 7.613 7.131 0.482 RESID 6 (Q): HA 4.273 4.273 4.757 -0.484 RESID 6 (Q): CA 55.567 55.567 57.259 -1.692 RESID 6 (Q): CB 25.810 25.810 28.287 -2.477 RESID 6 (Q): H 8.982 8.982 8.799 0.183 RESID 7 (A): HA 4.053 4.053 4.575 -0.522 RESID 7 (A): CA 49.626 49.626 50.940 -1.314 RESID 7 (A): CB 17.129 17.129 21.732 -4.603 RESID 7 (A): H 8.226 8.226 8.226 0.000 RESID 8 (L): HA 3.987 3.987 4.160 -0.173 RESID 8 (L): CA 53.182 53.182 55.033 -1.851 RESID 8 (L): CB 39.472 39.472 41.748 -2.276 RESID 8 (L): H 7.617 7.617 8.411 -0.794 RESID 9 (D): HA 4.364 4.364 4.620 -0.256 RESID 9 (D): CA 51.417 51.417 54.716 -3.299 RESID 9 (D): CB 41.032 41.032 42.379 -1.347 RESID 9 (D): H 7.375 7.375 8.451 -1.076 RESID 10 (S): HA 4.224 4.224 4.322 -0.098 RESID 10 (S): CA 57.758 57.758 60.983 -3.225 RESID 10 (S): CB 58.172 58.172 63.937 -5.765 RESID 10 (S): H 9.635 9.635 8.975 0.660 RESID 11 (V): HA 4.044 4.044 4.185 -0.141 RESID 11 (V): CA 62.108 62.108 63.073 -0.965 RESID 11 (V): CB 30.404 30.404 33.495 -3.091 RESID 11 (V): H 8.955 8.955 8.492 0.463 RESID 12 (S): HA 4.483 4.483 4.601 -0.118 RESID 12 (S): CA 55.522 55.522 57.832 -2.310 RESID 12 (S): CB 61.278 61.278 65.427 -4.149 RESID 12 (S): H 7.700 7.700 8.270 -0.570 RESID 13 (G): CA 42.286 42.286 45.013 -2.727 RESID 13 (G): H 8.790 8.790 8.280 0.510 RESID 14 (Q): HA 4.301 4.301 4.427 -0.126 RESID 14 (Q): CA 52.506 52.506 55.054 -2.548 RESID 14 (Q): CB 26.373 26.373 29.489 -3.116 RESID 14 (Q): H 8.160 8.160 8.058 0.102 RESID 15 (F): HA 5.397 5.397 5.492 -0.095 RESID 15 (F): CA 53.504 53.504 54.923 -1.419 RESID 15 (F): CB 39.035 39.035 41.281 -2.245 RESID 15 (F): H 8.170 8.170 7.482 0.688 RESID 16 (R): HA 3.592 3.592 4.240 -0.648 RESID 16 (R): CA 53.161 53.161 56.614 -3.453 RESID 16 (R): CB 29.042 29.042 31.506 -2.464 RESID 16 (R): H 8.904 8.904 8.439 0.465 RESID 17 (D): HA 4.331 4.331 4.679 -0.348 RESID 17 (D): CB 36.517 36.517 41.074 -4.557 RESID 17 (D): H 8.505 8.505 8.756 -0.251 RESID 18 (Q): HA 3.889 3.889 4.126 -0.237 RESID 18 (Q): CA 54.246 54.246 57.829 -3.583 RESID 18 (Q): CB 26.503 26.503 28.968 -2.465 RESID 18 (Q): H 8.606 8.606 8.684 -0.078 RESID 19 (L): HA 4.273 4.273 4.125 0.148 RESID 19 (L): CA 52.367 52.367 54.922 -2.555 RESID 19 (L): CB 39.640 39.640 39.745 -0.105 RESID 19 (L): H 8.305 8.305 7.802 0.503 N HA C CA CB H RESID 3 (T): ----- 0.122 ----- -2.155 -0.689 -0.580 RESID 4 (Q): ----- 0.724 ----- -2.476 -3.147 -0.095 RESID 5 (I): ----- 0.043 ----- ----- -2.692 0.482 RESID 6 (Q): ----- -0.484 ----- -1.692 -2.477 0.183 RESID 7 (A): ----- -0.522 ----- -1.314 -4.603 0.000 RESID 8 (L): ----- -0.173 ----- -1.851 -2.276 -0.794 RESID 9 (D): ----- -0.256 ----- -3.299 -1.347 -1.076 RESID 10 (S): ----- -0.098 ----- -3.225 -5.765 0.660 RESID 11 (V): ----- -0.141 ----- -0.965 -3.091 0.463 RESID 12 (S): ----- -0.118 ----- -2.310 -4.149 -0.570 RESID 13 (G): ----- ----- ----- -2.727 ----- 0.510 RESID 14 (Q): ----- -0.126 ----- -2.548 -3.116 0.102 RESID 15 (F): ----- -0.095 ----- -1.419 -2.245 0.688 RESID 16 (R): ----- -0.648 ----- -3.453 -2.464 0.465 RESID 17 (D): ----- -0.348 ----- ----- -4.557 -0.251 RESID 18 (Q): ----- -0.237 ----- -3.583 -2.465 -0.078 RESID 19 (L): ----- 0.148 ----- -2.555 -0.105 0.503 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 19 Average Difference: 0.075 +/- 0.347 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: 2.498 ppm Count: 15 Average Difference: 2.372 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 17 Average Difference: 2.890 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 18 Average Difference: -0.016 +/- 0.529 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.584 0.070 RESID 2 (L): CB 38.069 38.069 42.653 -4.584 RESID 2 (L): H 8.218 8.218 8.495 -0.277 RESID 3 (T): HA 4.427 4.427 4.204 0.223 RESID 3 (T): CA 58.900 58.900 61.873 -2.973 RESID 3 (T): CB 69.080 69.080 69.825 -0.745 RESID 3 (T): H 7.153 7.153 7.500 -0.347 RESID 4 (Q): HA 3.801 3.801 2.854 0.947 RESID 4 (Q): CA 51.903 51.903 54.216 -2.313 RESID 4 (Q): CB 26.037 26.037 29.113 -3.076 RESID 4 (Q): H 8.138 8.138 8.219 -0.081 RESID 5 (I): HA 4.097 4.097 4.193 -0.096 RESID 5 (I): CB 36.889 36.889 39.421 -2.532 RESID 5 (I): H 7.613 7.613 7.221 0.392 RESID 6 (Q): HA 4.273 4.273 4.580 -0.307 RESID 6 (Q): CA 55.567 55.567 56.296 -0.729 RESID 6 (Q): CB 25.810 25.810 27.551 -1.741 RESID 6 (Q): H 8.982 8.982 8.873 0.109 RESID 7 (A): HA 4.053 4.053 4.527 -0.474 RESID 7 (A): CA 49.626 49.626 51.027 -1.401 RESID 7 (A): CB 17.129 17.129 21.665 -4.536 RESID 7 (A): H 8.226 8.226 8.174 0.052 RESID 8 (L): HA 3.987 3.987 4.363 -0.376 RESID 8 (L): CA 53.182 53.182 54.989 -1.807 RESID 8 (L): CB 39.472 39.472 42.090 -2.618 RESID 8 (L): H 7.617 7.617 8.261 -0.644 RESID 9 (D): HA 4.364 4.364 4.758 -0.394 RESID 9 (D): CA 51.417 51.417 53.694 -2.276 RESID 9 (D): CB 41.032 41.032 42.834 -1.802 RESID 9 (D): H 7.375 7.375 8.566 -1.191 RESID 10 (S): HA 4.224 4.224 4.273 -0.049 RESID 10 (S): CA 57.758 57.758 61.319 -3.561 RESID 10 (S): CB 58.172 58.172 63.830 -5.658 RESID 10 (S): H 9.635 9.635 8.890 0.745 RESID 11 (V): HA 4.044 4.044 4.215 -0.171 RESID 11 (V): CA 62.108 62.108 62.689 -0.581 RESID 11 (V): CB 30.404 30.404 33.400 -2.996 RESID 11 (V): H 8.955 8.955 8.258 0.697 RESID 12 (S): HA 4.483 4.483 4.685 -0.202 RESID 12 (S): CA 55.522 55.522 57.571 -2.049 RESID 12 (S): CB 61.278 61.278 65.906 -4.628 RESID 12 (S): H 7.700 7.700 8.022 -0.322 RESID 13 (G): CA 42.286 42.286 44.670 -2.384 RESID 13 (G): H 8.790 8.790 8.406 0.384 RESID 14 (Q): HA 4.301 4.301 4.363 -0.062 RESID 14 (Q): CA 52.506 52.506 54.572 -2.066 RESID 14 (Q): CB 26.373 26.373 28.801 -2.428 RESID 14 (Q): H 8.160 8.160 7.985 0.175 RESID 15 (F): HA 5.397 5.397 5.168 0.229 RESID 15 (F): CA 53.504 53.504 56.165 -2.661 RESID 15 (F): CB 39.035 39.035 42.338 -3.303 RESID 15 (F): H 8.170 8.170 7.497 0.673 RESID 16 (R): HA 3.592 3.592 4.281 -0.689 RESID 16 (R): CA 53.161 53.161 56.372 -3.211 RESID 16 (R): CB 29.042 29.042 31.551 -2.509 RESID 16 (R): H 8.904 8.904 8.831 0.073 RESID 17 (D): HA 4.331 4.331 4.506 -0.175 RESID 17 (D): CB 36.517 36.517 41.643 -5.126 RESID 17 (D): H 8.505 8.505 8.924 -0.419 RESID 18 (Q): HA 3.889 3.889 4.265 -0.376 RESID 18 (Q): CA 54.246 54.246 56.247 -2.001 RESID 18 (Q): CB 26.503 26.503 29.226 -2.723 RESID 18 (Q): H 8.606 8.606 8.549 0.057 RESID 19 (L): HA 4.273 4.273 4.160 0.113 RESID 19 (L): CA 52.367 52.367 56.075 -3.708 RESID 19 (L): CB 39.640 39.640 42.305 -2.665 RESID 19 (L): H 8.305 8.305 7.532 0.773 N HA C CA CB H RESID 3 (T): ----- 0.223 ----- -2.973 -0.745 -0.347 RESID 4 (Q): ----- 0.947 ----- -2.313 -3.076 -0.081 RESID 5 (I): ----- -0.096 ----- ----- -2.532 0.392 RESID 6 (Q): ----- -0.307 ----- -0.729 -1.741 0.109 RESID 7 (A): ----- -0.474 ----- -1.401 -4.536 0.052 RESID 8 (L): ----- -0.376 ----- -1.807 -2.618 -0.644 RESID 9 (D): ----- -0.394 ----- -2.276 -1.802 -1.191 RESID 10 (S): ----- -0.049 ----- -3.561 -5.658 0.745 RESID 11 (V): ----- -0.171 ----- -0.581 -2.996 0.697 RESID 12 (S): ----- -0.202 ----- -2.049 -4.628 -0.322 RESID 13 (G): ----- ----- ----- -2.384 ----- 0.384 RESID 14 (Q): ----- -0.062 ----- -2.066 -2.428 0.175 RESID 15 (F): ----- 0.229 ----- -2.661 -3.303 0.673 RESID 16 (R): ----- -0.689 ----- -3.211 -2.509 0.073 RESID 17 (D): ----- -0.175 ----- ----- -5.126 -0.419 RESID 18 (Q): ----- -0.376 ----- -2.001 -2.723 0.057 RESID 19 (L): ----- 0.113 ----- -3.708 -2.665 0.773 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 19 Average Difference: 0.046 +/- 0.396 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: 2.414 ppm Count: 15 Average Difference: 2.248 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 3.408 ppm Count: 17 Average Difference: 3.157 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 18 Average Difference: -0.047 +/- 0.527 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.566 0.088 RESID 2 (L): CB 38.069 38.069 39.650 -1.581 RESID 2 (L): H 8.218 8.218 8.555 -0.337 RESID 3 (T): HA 4.427 4.427 4.537 -0.110 RESID 3 (T): CA 58.900 58.900 60.279 -1.379 RESID 3 (T): CB 69.080 69.080 70.916 -1.836 RESID 3 (T): H 7.153 7.153 7.618 -0.465 RESID 4 (Q): HA 3.801 3.801 2.634 1.167 RESID 4 (Q): CA 51.903 51.903 54.159 -2.256 RESID 4 (Q): CB 26.037 26.037 28.781 -2.744 RESID 4 (Q): H 8.138 8.138 8.258 -0.120 RESID 5 (I): HA 4.097 4.097 4.419 -0.322 RESID 5 (I): CB 36.889 36.889 40.770 -3.881 RESID 5 (I): H 7.613 7.613 7.390 0.223 RESID 6 (Q): HA 4.273 4.273 4.332 -0.059 RESID 6 (Q): CA 55.567 55.567 56.848 -1.281 RESID 6 (Q): CB 25.810 25.810 28.073 -2.263 RESID 6 (Q): H 8.982 8.982 8.928 0.054 RESID 7 (A): HA 4.053 4.053 4.464 -0.411 RESID 7 (A): CA 49.626 49.626 51.606 -1.980 RESID 7 (A): CB 17.129 17.129 20.911 -3.782 RESID 7 (A): H 8.226 8.226 8.205 0.021 RESID 8 (L): HA 3.987 3.987 4.533 -0.546 RESID 8 (L): CA 53.182 53.182 54.092 -0.910 RESID 8 (L): CB 39.472 39.472 42.184 -2.712 RESID 8 (L): H 7.617 7.617 8.253 -0.636 RESID 9 (D): HA 4.364 4.364 4.711 -0.347 RESID 9 (D): CA 51.417 51.417 54.398 -2.981 RESID 9 (D): CB 41.032 41.032 42.344 -1.312 RESID 9 (D): H 7.375 7.375 8.644 -1.269 RESID 10 (S): HA 4.224 4.224 4.354 -0.130 RESID 10 (S): CA 57.758 57.758 61.127 -3.369 RESID 10 (S): CB 58.172 58.172 63.846 -5.674 RESID 10 (S): H 9.635 9.635 9.078 0.557 RESID 11 (V): HA 4.044 4.044 4.170 -0.126 RESID 11 (V): CA 62.108 62.108 62.741 -0.633 RESID 11 (V): CB 30.404 30.404 33.713 -3.309 RESID 11 (V): H 8.955 8.955 8.208 0.747 RESID 12 (S): HA 4.483 4.483 4.621 -0.138 RESID 12 (S): CA 55.522 55.522 57.643 -2.121 RESID 12 (S): CB 61.278 61.278 65.672 -4.394 RESID 12 (S): H 7.700 7.700 8.672 -0.972 RESID 13 (G): CA 42.286 42.286 45.171 -2.885 RESID 13 (G): H 8.790 8.790 8.413 0.377 RESID 14 (Q): HA 4.301 4.301 4.542 -0.241 RESID 14 (Q): CA 52.506 52.506 54.591 -2.085 RESID 14 (Q): CB 26.373 26.373 29.238 -2.865 RESID 14 (Q): H 8.160 8.160 8.248 -0.088 RESID 15 (F): HA 5.397 5.397 5.124 0.273 RESID 15 (F): CA 53.504 53.504 56.589 -3.085 RESID 15 (F): CB 39.035 39.035 42.877 -3.842 RESID 15 (F): H 8.170 8.170 7.750 0.420 RESID 16 (R): HA 3.592 3.592 4.418 -0.826 RESID 16 (R): CA 53.161 53.161 55.798 -2.637 RESID 16 (R): CB 29.042 29.042 31.707 -2.665 RESID 16 (R): H 8.904 8.904 8.917 -0.013 RESID 17 (D): HA 4.331 4.331 4.534 -0.203 RESID 17 (D): CB 36.517 36.517 41.717 -5.200 RESID 17 (D): H 8.505 8.505 8.906 -0.401 RESID 18 (Q): HA 3.889 3.889 4.114 -0.225 RESID 18 (Q): CA 54.246 54.246 57.639 -3.393 RESID 18 (Q): CB 26.503 26.503 29.064 -2.561 RESID 18 (Q): H 8.606 8.606 8.670 -0.064 RESID 19 (L): HA 4.273 4.273 4.627 -0.354 RESID 19 (L): CA 52.367 52.367 54.272 -1.905 RESID 19 (L): CB 39.640 39.640 41.817 -2.177 RESID 19 (L): H 8.305 8.305 7.587 0.718 N HA C CA CB H RESID 3 (T): ----- -0.110 ----- -1.379 -1.836 -0.465 RESID 4 (Q): ----- 1.167 ----- -2.256 -2.744 -0.120 RESID 5 (I): ----- -0.322 ----- ----- -3.881 0.223 RESID 6 (Q): ----- -0.059 ----- -1.281 -2.263 0.054 RESID 7 (A): ----- -0.411 ----- -1.980 -3.782 0.021 RESID 8 (L): ----- -0.546 ----- -0.910 -2.712 -0.636 RESID 9 (D): ----- -0.347 ----- -2.981 -1.312 -1.269 RESID 10 (S): ----- -0.130 ----- -3.369 -5.674 0.557 RESID 11 (V): ----- -0.126 ----- -0.633 -3.309 0.747 RESID 12 (S): ----- -0.138 ----- -2.121 -4.394 -0.972 RESID 13 (G): ----- ----- ----- -2.885 ----- 0.377 RESID 14 (Q): ----- -0.241 ----- -2.085 -2.865 -0.088 RESID 15 (F): ----- 0.273 ----- -3.085 -3.842 0.420 RESID 16 (R): ----- -0.826 ----- -2.637 -2.665 -0.013 RESID 17 (D): ----- -0.203 ----- ----- -5.200 -0.401 RESID 18 (Q): ----- -0.225 ----- -3.393 -2.561 -0.064 RESID 19 (L): ----- -0.354 ----- -1.905 -2.177 0.718 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 19 Average Difference: 0.098 +/- 0.425 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: 2.349 ppm Count: 15 Average Difference: 2.193 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 3.324 ppm Count: 17 Average Difference: 3.106 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 18 Average Difference: 0.069 +/- 0.550 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.487 0.167 RESID 2 (L): CB 38.069 38.069 42.370 -4.301 RESID 2 (L): H 8.218 8.218 8.460 -0.242 RESID 3 (T): HA 4.427 4.427 4.146 0.281 RESID 3 (T): CA 58.900 58.900 61.987 -3.087 RESID 3 (T): CB 69.080 69.080 69.416 -0.336 RESID 3 (T): H 7.153 7.153 7.693 -0.540 RESID 4 (Q): HA 3.801 3.801 3.888 -0.087 RESID 4 (Q): CA 51.903 51.903 54.739 -2.836 RESID 4 (Q): CB 26.037 26.037 28.518 -2.481 RESID 4 (Q): H 8.138 8.138 8.503 -0.365 RESID 5 (I): HA 4.097 4.097 4.014 0.083 RESID 5 (I): CB 36.889 36.889 41.650 -4.761 RESID 5 (I): H 7.613 7.613 7.248 0.365 RESID 6 (Q): HA 4.273 4.273 4.721 -0.448 RESID 6 (Q): CA 55.567 55.567 56.188 -0.621 RESID 6 (Q): CB 25.810 25.810 27.576 -1.766 RESID 6 (Q): H 8.982 8.982 8.619 0.363 RESID 7 (A): HA 4.053 4.053 4.413 -0.360 RESID 7 (A): CA 49.626 49.626 51.674 -2.048 RESID 7 (A): CB 17.129 17.129 21.316 -4.186 RESID 7 (A): H 8.226 8.226 8.277 -0.051 RESID 8 (L): HA 3.987 3.987 4.439 -0.452 RESID 8 (L): CA 53.182 53.182 54.351 -1.169 RESID 8 (L): CB 39.472 39.472 41.447 -1.975 RESID 8 (L): H 7.617 7.617 8.298 -0.681 RESID 9 (D): HA 4.364 4.364 4.633 -0.269 RESID 9 (D): CA 51.417 51.417 54.929 -3.512 RESID 9 (D): CB 41.032 41.032 42.378 -1.346 RESID 9 (D): H 7.375 7.375 8.427 -1.052 RESID 10 (S): HA 4.224 4.224 4.224 0.000 RESID 10 (S): CA 57.758 57.758 61.467 -3.709 RESID 10 (S): CB 58.172 58.172 63.672 -5.500 RESID 10 (S): H 9.635 9.635 9.443 0.192 RESID 11 (V): HA 4.044 4.044 4.152 -0.108 RESID 11 (V): CA 62.108 62.108 62.857 -0.749 RESID 11 (V): CB 30.404 30.404 33.613 -3.209 RESID 11 (V): H 8.955 8.955 8.240 0.715 RESID 12 (S): HA 4.483 4.483 4.614 -0.131 RESID 12 (S): CA 55.522 55.522 57.665 -2.143 RESID 12 (S): CB 61.278 61.278 65.653 -4.375 RESID 12 (S): H 7.700 7.700 8.327 -0.627 RESID 13 (G): CA 42.286 42.286 45.255 -2.969 RESID 13 (G): H 8.790 8.790 8.471 0.319 RESID 14 (Q): HA 4.301 4.301 4.455 -0.154 RESID 14 (Q): CA 52.506 52.506 54.717 -2.211 RESID 14 (Q): CB 26.373 26.373 29.339 -2.966 RESID 14 (Q): H 8.160 8.160 8.132 0.028 RESID 15 (F): HA 5.397 5.397 5.273 0.124 RESID 15 (F): CA 53.504 53.504 54.906 -1.402 RESID 15 (F): CB 39.035 39.035 42.199 -3.164 RESID 15 (F): H 8.170 8.170 7.492 0.678 RESID 16 (R): HA 3.592 3.592 4.368 -0.776 RESID 16 (R): CA 53.161 53.161 56.049 -2.888 RESID 16 (R): CB 29.042 29.042 31.379 -2.337 RESID 16 (R): H 8.904 8.904 9.003 -0.099 RESID 17 (D): HA 4.331 4.331 4.657 -0.326 RESID 17 (D): CB 36.517 36.517 41.450 -4.933 RESID 17 (D): H 8.505 8.505 8.670 -0.165 RESID 18 (Q): HA 3.889 3.889 4.142 -0.253 RESID 18 (Q): CA 54.246 54.246 57.863 -3.617 RESID 18 (Q): CB 26.503 26.503 29.145 -2.642 RESID 18 (Q): H 8.606 8.606 8.465 0.141 RESID 19 (L): HA 4.273 4.273 4.408 -0.135 RESID 19 (L): CA 52.367 52.367 54.779 -2.412 RESID 19 (L): CB 39.640 39.640 39.108 0.532 RESID 19 (L): H 8.305 8.305 8.121 0.184 N HA C CA CB H RESID 3 (T): ----- 0.281 ----- -3.087 -0.336 -0.540 RESID 4 (Q): ----- -0.087 ----- -2.836 -2.481 -0.365 RESID 5 (I): ----- 0.083 ----- ----- -4.761 0.365 RESID 6 (Q): ----- -0.448 ----- -0.621 -1.766 0.363 RESID 7 (A): ----- -0.360 ----- -2.048 -4.186 -0.051 RESID 8 (L): ----- -0.452 ----- -1.169 -1.975 -0.681 RESID 9 (D): ----- -0.269 ----- -3.512 -1.346 -1.052 RESID 10 (S): ----- 0.000 ----- -3.709 -5.500 0.192 RESID 11 (V): ----- -0.108 ----- -0.749 -3.209 0.715 RESID 12 (S): ----- -0.131 ----- -2.143 -4.375 -0.627 RESID 13 (G): ----- ----- ----- -2.969 ----- 0.319 RESID 14 (Q): ----- -0.154 ----- -2.211 -2.966 0.028 RESID 15 (F): ----- 0.124 ----- -1.402 -3.164 0.678 RESID 16 (R): ----- -0.776 ----- -2.888 -2.337 -0.099 RESID 17 (D): ----- -0.326 ----- ----- -4.933 -0.165 RESID 18 (Q): ----- -0.253 ----- -3.617 -2.642 0.141 RESID 19 (L): ----- -0.135 ----- -2.412 0.532 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 19 Average Difference: 0.103 +/- 0.322 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: 2.552 ppm Count: 15 Average Difference: 2.358 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 3.337 ppm Count: 17 Average Difference: 2.926 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 18 Average Difference: 0.047 +/- 0.478 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.585 0.069 RESID 2 (L): CB 38.069 38.069 40.625 -2.556 RESID 2 (L): H 8.218 8.218 8.618 -0.400 RESID 3 (T): HA 4.427 4.427 4.555 -0.128 RESID 3 (T): CA 58.900 58.900 59.888 -0.988 RESID 3 (T): CB 69.080 69.080 70.993 -1.913 RESID 3 (T): H 7.153 7.153 7.740 -0.587 RESID 4 (Q): HA 3.801 3.801 3.140 0.661 RESID 4 (Q): CA 51.903 51.903 54.480 -2.577 RESID 4 (Q): CB 26.037 26.037 29.247 -3.210 RESID 4 (Q): H 8.138 8.138 8.295 -0.157 RESID 5 (I): HA 4.097 4.097 4.275 -0.178 RESID 5 (I): CB 36.889 36.889 39.788 -2.899 RESID 5 (I): H 7.613 7.613 7.283 0.330 RESID 6 (Q): HA 4.273 4.273 4.514 -0.241 RESID 6 (Q): CA 55.567 55.567 55.870 -0.303 RESID 6 (Q): CB 25.810 25.810 27.675 -1.865 RESID 6 (Q): H 8.982 8.982 8.821 0.161 RESID 7 (A): HA 4.053 4.053 4.420 -0.367 RESID 7 (A): CA 49.626 49.626 51.390 -1.764 RESID 7 (A): CB 17.129 17.129 21.470 -4.341 RESID 7 (A): H 8.226 8.226 8.125 0.101 RESID 8 (L): HA 3.987 3.987 4.292 -0.305 RESID 8 (L): CA 53.182 53.182 54.743 -1.561 RESID 8 (L): CB 39.472 39.472 41.657 -2.185 RESID 8 (L): H 7.617 7.617 8.340 -0.723 RESID 9 (D): HA 4.364 4.364 4.536 -0.172 RESID 9 (D): CA 51.417 51.417 54.776 -3.359 RESID 9 (D): CB 41.032 41.032 42.405 -1.373 RESID 9 (D): H 7.375 7.375 8.415 -1.040 RESID 10 (S): HA 4.224 4.224 4.248 -0.024 RESID 10 (S): CA 57.758 57.758 60.744 -2.986 RESID 10 (S): CB 58.172 58.172 63.595 -5.423 RESID 10 (S): H 9.635 9.635 8.828 0.807 RESID 11 (V): HA 4.044 4.044 4.237 -0.193 RESID 11 (V): CA 62.108 62.108 62.757 -0.649 RESID 11 (V): CB 30.404 30.404 33.830 -3.426 RESID 11 (V): H 8.955 8.955 8.467 0.488 RESID 12 (S): HA 4.483 4.483 4.564 -0.081 RESID 12 (S): CA 55.522 55.522 57.867 -2.345 RESID 12 (S): CB 61.278 61.278 65.126 -3.848 RESID 12 (S): H 7.700 7.700 8.284 -0.584 RESID 13 (G): CA 42.286 42.286 44.684 -2.398 RESID 13 (G): H 8.790 8.790 8.433 0.357 RESID 14 (Q): HA 4.301 4.301 4.252 0.049 RESID 14 (Q): CA 52.506 52.506 55.122 -2.616 RESID 14 (Q): CB 26.373 26.373 28.525 -2.152 RESID 14 (Q): H 8.160 8.160 8.448 -0.288 RESID 15 (F): HA 5.397 5.397 5.212 0.185 RESID 15 (F): CA 53.504 53.504 56.159 -2.655 RESID 15 (F): CB 39.035 39.035 42.260 -3.225 RESID 15 (F): H 8.170 8.170 7.424 0.746 RESID 16 (R): HA 3.592 3.592 4.291 -0.699 RESID 16 (R): CA 53.161 53.161 56.030 -2.869 RESID 16 (R): CB 29.042 29.042 31.758 -2.716 RESID 16 (R): H 8.904 8.904 8.744 0.160 RESID 17 (D): HA 4.331 4.331 4.593 -0.262 RESID 17 (D): CB 36.517 36.517 41.450 -4.933 RESID 17 (D): H 8.505 8.505 8.773 -0.268 RESID 18 (Q): HA 3.889 3.889 4.085 -0.196 RESID 18 (Q): CA 54.246 54.246 57.729 -3.483 RESID 18 (Q): CB 26.503 26.503 29.104 -2.601 RESID 18 (Q): H 8.606 8.606 8.418 0.188 RESID 19 (L): HA 4.273 4.273 4.631 -0.358 RESID 19 (L): CA 52.367 52.367 54.192 -1.825 RESID 19 (L): CB 39.640 39.640 43.422 -3.782 RESID 19 (L): H 8.305 8.305 7.406 0.899 N HA C CA CB H RESID 3 (T): ----- -0.128 ----- -0.988 -1.913 -0.587 RESID 4 (Q): ----- 0.661 ----- -2.577 -3.210 -0.157 RESID 5 (I): ----- -0.178 ----- ----- -2.899 0.330 RESID 6 (Q): ----- -0.241 ----- -0.303 -1.865 0.161 RESID 7 (A): ----- -0.367 ----- -1.764 -4.341 0.101 RESID 8 (L): ----- -0.305 ----- -1.561 -2.185 -0.723 RESID 9 (D): ----- -0.172 ----- -3.359 -1.373 -1.040 RESID 10 (S): ----- -0.024 ----- -2.986 -5.423 0.807 RESID 11 (V): ----- -0.193 ----- -0.649 -3.426 0.488 RESID 12 (S): ----- -0.081 ----- -2.345 -3.848 -0.584 RESID 13 (G): ----- ----- ----- -2.398 ----- 0.357 RESID 14 (Q): ----- 0.049 ----- -2.616 -2.152 -0.288 RESID 15 (F): ----- 0.185 ----- -2.655 -3.225 0.746 RESID 16 (R): ----- -0.699 ----- -2.869 -2.716 0.160 RESID 17 (D): ----- -0.262 ----- ----- -4.933 -0.268 RESID 18 (Q): ----- -0.196 ----- -3.483 -2.601 0.188 RESID 19 (L): ----- -0.358 ----- -1.825 -3.782 0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 19 Average Difference: 0.089 +/- 0.305 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: 2.348 ppm Count: 15 Average Difference: 2.159 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 3.269 ppm Count: 17 Average Difference: 3.085 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 18 Average Difference: -0.011 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.644 0.010 RESID 2 (L): CB 38.069 38.069 40.925 -2.856 RESID 2 (L): H 8.218 8.218 8.559 -0.341 RESID 3 (T): HA 4.427 4.427 4.271 0.156 RESID 3 (T): CA 58.900 58.900 61.500 -2.600 RESID 3 (T): CB 69.080 69.080 69.359 -0.279 RESID 3 (T): H 7.153 7.153 7.544 -0.391 RESID 4 (Q): HA 3.801 3.801 3.479 0.322 RESID 4 (Q): CA 51.903 51.903 54.795 -2.892 RESID 4 (Q): CB 26.037 26.037 29.759 -3.723 RESID 4 (Q): H 8.138 8.138 8.307 -0.169 RESID 5 (I): HA 4.097 4.097 4.264 -0.167 RESID 5 (I): CB 36.889 36.889 39.951 -3.062 RESID 5 (I): H 7.613 7.613 7.617 -0.004 RESID 6 (Q): HA 4.273 4.273 4.711 -0.438 RESID 6 (Q): CA 55.567 55.567 56.742 -1.175 RESID 6 (Q): CB 25.810 25.810 28.695 -2.885 RESID 6 (Q): H 8.982 8.982 8.879 0.103 RESID 7 (A): HA 4.053 4.053 4.581 -0.528 RESID 7 (A): CA 49.626 49.626 50.959 -1.333 RESID 7 (A): CB 17.129 17.129 21.703 -4.574 RESID 7 (A): H 8.226 8.226 8.146 0.080 RESID 8 (L): HA 3.987 3.987 4.252 -0.265 RESID 8 (L): CA 53.182 53.182 54.476 -1.294 RESID 8 (L): CB 39.472 39.472 40.830 -1.358 RESID 8 (L): H 7.617 7.617 8.323 -0.706 RESID 9 (D): HA 4.364 4.364 4.599 -0.235 RESID 9 (D): CA 51.417 51.417 54.650 -3.233 RESID 9 (D): CB 41.032 41.032 42.275 -1.243 RESID 9 (D): H 7.375 7.375 8.401 -1.026 RESID 10 (S): HA 4.224 4.224 4.254 -0.030 RESID 10 (S): CA 57.758 57.758 60.727 -2.969 RESID 10 (S): CB 58.172 58.172 63.800 -5.628 RESID 10 (S): H 9.635 9.635 9.283 0.352 RESID 11 (V): HA 4.044 4.044 4.203 -0.159 RESID 11 (V): CA 62.108 62.108 62.974 -0.866 RESID 11 (V): CB 30.404 30.404 33.806 -3.402 RESID 11 (V): H 8.955 8.955 8.104 0.851 RESID 12 (S): HA 4.483 4.483 4.571 -0.088 RESID 12 (S): CA 55.522 55.522 57.855 -2.333 RESID 12 (S): CB 61.278 61.278 65.028 -3.750 RESID 12 (S): H 7.700 7.700 8.293 -0.593 RESID 13 (G): CA 42.286 42.286 44.697 -2.411 RESID 13 (G): H 8.790 8.790 8.362 0.428 RESID 14 (Q): HA 4.301 4.301 4.283 0.018 RESID 14 (Q): CA 52.506 52.506 54.995 -2.490 RESID 14 (Q): CB 26.373 26.373 29.145 -2.772 RESID 14 (Q): H 8.160 8.160 8.136 0.024 RESID 15 (F): HA 5.397 5.397 5.278 0.119 RESID 15 (F): CA 53.504 53.504 56.009 -2.505 RESID 15 (F): CB 39.035 39.035 42.142 -3.107 RESID 15 (F): H 8.170 8.170 7.378 0.792 RESID 16 (R): HA 3.592 3.592 4.260 -0.668 RESID 16 (R): CA 53.161 53.161 56.480 -3.318 RESID 16 (R): CB 29.042 29.042 31.591 -2.549 RESID 16 (R): H 8.904 8.904 8.907 -0.003 RESID 17 (D): HA 4.331 4.331 4.652 -0.321 RESID 17 (D): CB 36.517 36.517 41.547 -5.030 RESID 17 (D): H 8.505 8.505 8.755 -0.250 RESID 18 (Q): HA 3.889 3.889 4.077 -0.188 RESID 18 (Q): CA 54.246 54.246 57.599 -3.353 RESID 18 (Q): CB 26.503 26.503 29.233 -2.730 RESID 18 (Q): H 8.606 8.606 8.438 0.168 RESID 19 (L): HA 4.273 4.273 4.308 -0.035 RESID 19 (L): CA 52.367 52.367 55.428 -3.061 RESID 19 (L): CB 39.640 39.640 42.256 -2.616 RESID 19 (L): H 8.305 8.305 7.685 0.620 N HA C CA CB H RESID 3 (T): ----- 0.156 ----- -2.600 -0.279 -0.391 RESID 4 (Q): ----- 0.322 ----- -2.892 -3.723 -0.169 RESID 5 (I): ----- -0.167 ----- ----- -3.062 -0.004 RESID 6 (Q): ----- -0.438 ----- -1.175 -2.885 0.103 RESID 7 (A): ----- -0.528 ----- -1.333 -4.574 0.080 RESID 8 (L): ----- -0.265 ----- -1.294 -1.358 -0.706 RESID 9 (D): ----- -0.235 ----- -3.233 -1.243 -1.026 RESID 10 (S): ----- -0.030 ----- -2.969 -5.628 0.352 RESID 11 (V): ----- -0.159 ----- -0.866 -3.402 0.851 RESID 12 (S): ----- -0.088 ----- -2.333 -3.750 -0.593 RESID 13 (G): ----- ----- ----- -2.411 ----- 0.428 RESID 14 (Q): ----- 0.018 ----- -2.490 -2.772 0.024 RESID 15 (F): ----- 0.119 ----- -2.505 -3.107 0.792 RESID 16 (R): ----- -0.668 ----- -3.318 -2.549 -0.003 RESID 17 (D): ----- -0.321 ----- ----- -5.030 -0.250 RESID 18 (Q): ----- -0.188 ----- -3.353 -2.730 0.168 RESID 19 (L): ----- -0.035 ----- -3.061 -2.616 0.620 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 19 Average Difference: 0.098 +/- 0.288 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: 2.521 ppm Count: 15 Average Difference: 2.389 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 3.297 ppm Count: 17 Average Difference: 3.033 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 18 Average Difference: 0.004 +/- 0.506 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.654 4.654 4.569 0.085 RESID 2 (L): CB 38.069 38.069 42.069 -4.000 RESID 2 (L): H 8.218 8.218 8.504 -0.286 RESID 3 (T): HA 4.427 4.427 4.365 0.062 RESID 3 (T): CA 58.900 58.900 60.970 -2.070 RESID 3 (T): CB 69.080 69.080 70.180 -1.100 RESID 3 (T): H 7.153 7.153 7.567 -0.414 RESID 4 (Q): HA 3.801 3.801 3.179 0.622 RESID 4 (Q): CA 51.903 51.903 54.320 -2.417 RESID 4 (Q): CB 26.037 26.037 28.950 -2.913 RESID 4 (Q): H 8.138 8.138 8.253 -0.115 RESID 5 (I): HA 4.097 4.097 4.185 -0.088 RESID 5 (I): CB 36.889 36.889 39.665 -2.776 RESID 5 (I): H 7.613 7.613 7.210 0.403 RESID 6 (Q): HA 4.273 4.273 4.725 -0.452 RESID 6 (Q): CA 55.567 55.567 55.494 0.073 RESID 6 (Q): CB 25.810 25.810 27.272 -1.462 RESID 6 (Q): H 8.982 8.982 8.838 0.144 RESID 7 (A): HA 4.053 4.053 4.610 -0.557 RESID 7 (A): CA 49.626 49.626 51.177 -1.551 RESID 7 (A): CB 17.129 17.129 21.627 -4.498 RESID 7 (A): H 8.226 8.226 8.152 0.074 RESID 8 (L): HA 3.987 3.987 4.333 -0.346 RESID 8 (L): CA 53.182 53.182 54.079 -0.897 RESID 8 (L): CB 39.472 39.472 41.332 -1.860 RESID 8 (L): H 7.617 7.617 8.367 -0.750 RESID 9 (D): HA 4.364 4.364 4.566 -0.202 RESID 9 (D): CA 51.417 51.417 55.051 -3.634 RESID 9 (D): CB 41.032 41.032 42.237 -1.205 RESID 9 (D): H 7.375 7.375 8.239 -0.864 RESID 10 (S): HA 4.224 4.224 4.329 -0.105 RESID 10 (S): CA 57.758 57.758 60.504 -2.746 RESID 10 (S): CB 58.172 58.172 63.889 -5.717 RESID 10 (S): H 9.635 9.635 9.080 0.555 RESID 11 (V): HA 4.044 4.044 4.225 -0.181 RESID 11 (V): CA 62.108 62.108 62.730 -0.622 RESID 11 (V): CB 30.404 30.404 33.626 -3.222 RESID 11 (V): H 8.955 8.955 8.450 0.505 RESID 12 (S): HA 4.483 4.483 4.603 -0.120 RESID 12 (S): CA 55.522 55.522 57.497 -1.975 RESID 12 (S): CB 61.278 61.278 65.154 -3.876 RESID 12 (S): H 7.700 7.700 8.438 -0.738 RESID 13 (G): CA 42.286 42.286 44.751 -2.465 RESID 13 (G): H 8.790 8.790 8.459 0.331 RESID 14 (Q): HA 4.301 4.301 4.266 0.035 RESID 14 (Q): CA 52.506 52.506 55.134 -2.628 RESID 14 (Q): CB 26.373 26.373 28.978 -2.605 RESID 14 (Q): H 8.160 8.160 8.069 0.090 RESID 15 (F): HA 5.397 5.397 5.320 0.077 RESID 15 (F): CA 53.504 53.504 55.728 -2.224 RESID 15 (F): CB 39.035 39.035 41.845 -2.810 RESID 15 (F): H 8.170 8.170 7.379 0.791 RESID 16 (R): HA 3.592 3.592 4.282 -0.690 RESID 16 (R): CA 53.161 53.161 56.128 -2.967 RESID 16 (R): CB 29.042 29.042 31.664 -2.622 RESID 16 (R): H 8.904 8.904 8.643 0.261 RESID 17 (D): HA 4.331 4.331 4.623 -0.292 RESID 17 (D): CB 36.517 36.517 41.407 -4.890 RESID 17 (D): H 8.505 8.505 8.837 -0.332 RESID 18 (Q): HA 3.889 3.889 4.162 -0.273 RESID 18 (Q): CA 54.246 54.246 57.791 -3.545 RESID 18 (Q): CB 26.503 26.503 28.650 -2.147 RESID 18 (Q): H 8.606 8.606 8.610 -0.004 RESID 19 (L): HA 4.273 4.273 4.122 0.151 RESID 19 (L): CA 52.367 52.367 55.248 -2.881 RESID 19 (L): CB 39.640 39.640 41.908 -2.268 RESID 19 (L): H 8.305 8.305 7.789 0.516 N HA C CA CB H RESID 3 (T): ----- 0.062 ----- -2.070 -1.100 -0.414 RESID 4 (Q): ----- 0.622 ----- -2.417 -2.913 -0.115 RESID 5 (I): ----- -0.088 ----- ----- -2.776 0.403 RESID 6 (Q): ----- -0.452 ----- 0.073 -1.462 0.144 RESID 7 (A): ----- -0.557 ----- -1.551 -4.498 0.074 RESID 8 (L): ----- -0.346 ----- -0.897 -1.860 -0.750 RESID 9 (D): ----- -0.202 ----- -3.634 -1.205 -0.864 RESID 10 (S): ----- -0.105 ----- -2.746 -5.717 0.555 RESID 11 (V): ----- -0.181 ----- -0.622 -3.222 0.505 RESID 12 (S): ----- -0.120 ----- -1.975 -3.876 -0.738 RESID 13 (G): ----- ----- ----- -2.465 ----- 0.331 RESID 14 (Q): ----- 0.035 ----- -2.628 -2.605 0.090 RESID 15 (F): ----- 0.077 ----- -2.224 -2.810 0.791 RESID 16 (R): ----- -0.690 ----- -2.967 -2.622 0.261 RESID 17 (D): ----- -0.292 ----- ----- -4.890 -0.332 RESID 18 (Q): ----- -0.273 ----- -3.545 -2.147 -0.004 RESID 19 (L): ----- 0.151 ----- -2.881 -2.268 0.516 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 19 Average Difference: 0.071 +/- 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: 2.394 ppm Count: 15 Average Difference: 2.170 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 3.199 ppm Count: 17 Average Difference: 2.939 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 18 Average Difference: -0.009 +/- 0.489 ppm