For BMRB entry 18959: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.560 3.137 RESID 2 (D): HA 4.722 4.722 4.380 0.342 RESID 2 (D): CA 54.380 54.380 57.060 -2.680 RESID 2 (D): CB 39.630 39.630 40.967 -1.337 RESID 2 (D): H 9.068 9.068 8.616 0.452 RESID 3 (E): N 121.627 121.627 117.601 4.026 RESID 3 (E): HA 4.290 4.290 3.998 0.292 RESID 3 (E): CA 56.999 56.999 59.436 -2.437 RESID 3 (E): CB 28.860 28.860 29.042 -0.182 RESID 3 (E): H 8.633 8.633 8.714 -0.081 RESID 4 (D): N 120.616 120.616 120.009 0.607 RESID 4 (D): HA 4.601 4.601 4.493 0.108 RESID 4 (D): CA 54.605 54.605 57.370 -2.765 RESID 4 (D): CB 39.560 39.560 40.859 -1.299 RESID 4 (D): H 8.375 8.375 7.573 0.802 RESID 5 (V): N 121.216 121.216 120.782 0.434 RESID 5 (V): HA 3.957 3.957 3.898 0.059 RESID 5 (V): CA 64.231 64.231 66.121 -1.890 RESID 5 (V): CB 32.179 32.179 31.884 0.295 RESID 5 (V): H 7.989 7.989 7.580 0.409 RESID 6 (K): N 122.494 122.494 119.927 2.567 RESID 6 (K): HA 4.150 4.150 3.662 0.488 RESID 6 (K): CA 58.324 58.324 59.843 -1.519 RESID 6 (K): CB 32.511 32.511 32.022 0.489 RESID 6 (K): H 8.217 8.217 8.670 -0.453 RESID 7 (K): N 120.527 120.527 119.375 1.152 RESID 7 (K): HA 4.198 4.198 4.010 0.188 RESID 7 (K): CA 57.949 57.949 59.999 -2.050 RESID 7 (K): CB 32.482 32.482 32.192 0.290 RESID 7 (K): H 8.073 8.073 7.639 0.434 RESID 8 (W): N 121.042 121.042 117.460 3.582 RESID 8 (W): HA 4.576 4.576 4.484 0.092 RESID 8 (W): CA 59.006 59.006 58.673 0.333 RESID 8 (W): CB 29.186 29.186 28.896 0.290 RESID 8 (W): H 8.116 8.116 7.418 0.698 RESID 9 (R): N 120.468 120.468 121.051 -0.583 RESID 9 (R): HA 3.995 3.995 3.006 0.989 RESID 9 (R): CA 58.227 58.227 59.798 -1.571 RESID 9 (R): CB 30.465 30.465 29.537 0.928 RESID 9 (R): H 8.276 8.276 7.972 0.304 RESID 10 (E): N 119.884 119.884 117.345 2.539 RESID 10 (E): HA 4.188 4.188 4.040 0.148 RESID 10 (E): CA 57.614 57.614 58.890 -1.276 RESID 10 (E): CB 28.739 28.739 28.915 -0.176 RESID 10 (E): H 8.146 8.146 7.835 0.311 RESID 11 (E): N 120.522 120.522 121.714 -1.192 RESID 11 (E): HA 4.226 4.226 4.028 0.198 RESID 11 (E): CA 57.264 57.264 59.425 -2.161 RESID 11 (E): CB 28.694 28.694 29.647 -0.953 RESID 11 (E): H 8.282 8.282 7.585 0.697 RESID 12 (R): N 120.668 120.668 118.189 2.479 RESID 12 (R): HA 4.136 4.136 4.207 -0.071 RESID 12 (R): CA 57.344 57.344 58.939 -1.595 RESID 12 (R): CB 30.059 30.059 30.521 -0.462 RESID 12 (R): H 8.143 8.143 8.572 -0.429 RESID 13 (K): N 120.832 120.832 120.896 -0.064 RESID 13 (K): HA 4.177 4.177 4.322 -0.145 RESID 13 (K): CA 57.675 57.675 59.291 -1.616 RESID 13 (K): CB 32.698 32.698 32.141 0.558 RESID 13 (K): H 8.006 8.006 8.064 -0.058 RESID 14 (K): N 120.485 120.485 118.994 1.491 RESID 14 (K): HA 4.133 4.133 3.834 0.299 RESID 14 (K): CA 57.511 57.511 59.194 -1.683 RESID 14 (K): CB 32.520 32.520 32.192 0.328 RESID 14 (K): H 8.089 8.089 7.996 0.093 RESID 15 (M): N 119.482 119.482 118.650 0.832 RESID 15 (M): HA 4.353 4.353 4.186 0.167 RESID 15 (M): CA 56.597 56.597 57.851 -1.254 RESID 15 (M): CB 32.425 32.425 31.598 0.827 RESID 15 (M): H 8.142 8.142 7.574 0.568 RESID 16 (W): N 121.322 121.322 118.974 2.348 RESID 16 (W): HA 4.643 4.643 4.476 0.167 RESID 16 (W): CA 58.091 58.091 59.148 -1.057 RESID 16 (W): CB 29.190 29.190 28.595 0.595 RESID 16 (W): H 8.064 8.064 7.723 0.341 RESID 17 (L): N 121.814 121.814 121.272 0.542 RESID 17 (L): HA 4.215 4.215 3.183 1.032 RESID 17 (L): CA 55.760 55.760 57.070 -1.310 RESID 17 (L): CB 42.366 42.366 41.197 1.169 RESID 17 (L): H 7.959 7.959 6.863 1.096 RESID 18 (L): N 121.349 121.349 117.504 3.845 RESID 18 (L): HA 4.291 4.291 4.043 0.248 RESID 18 (L): CA 55.494 55.494 57.268 -1.774 RESID 18 (L): CB 42.346 42.346 41.306 1.040 RESID 18 (L): H 7.895 7.895 8.173 -0.278 RESID 19 (K): N 121.682 121.682 120.676 1.006 RESID 19 (K): HA 4.312 4.312 4.131 0.181 RESID 19 (K): CA 56.498 56.498 58.307 -1.809 RESID 19 (K): CB 32.762 32.762 31.681 1.081 RESID 19 (K): H 8.094 8.094 7.523 0.571 RESID 20 (I): N 121.470 121.470 120.276 1.194 RESID 20 (I): HA 4.232 4.232 3.946 0.286 RESID 20 (I): CA 61.181 61.181 63.814 -2.633 RESID 20 (I): CB 38.758 38.758 36.839 1.919 RESID 20 (I): H 8.106 8.106 7.730 0.376 RESID 21 (S): N 119.846 119.846 113.644 6.202 RESID 21 (S): HA 4.529 4.529 4.486 0.043 RESID 21 (S): CA 58.165 58.165 58.480 -0.315 RESID 21 (S): CB 64.052 64.052 63.935 0.117 RESID 21 (S): H 8.313 8.313 7.748 0.565 N HA C CA CB H RESID 3 (E): 4.026 0.292 ----- -2.437 -0.182 -0.081 RESID 4 (D): 0.607 0.108 ----- -2.765 -1.299 0.802 RESID 5 (V): 0.434 0.059 ----- -1.890 0.295 0.409 RESID 6 (K): 2.567 0.488 ----- -1.519 0.489 -0.453 RESID 7 (K): 1.152 0.188 ----- -2.050 0.290 0.434 RESID 8 (W): 3.582 0.092 ----- 0.333 0.290 0.698 RESID 9 (R): -0.583 0.989 ----- -1.571 0.928 0.304 RESID 10 (E): 2.539 0.148 ----- -1.276 -0.176 0.311 RESID 11 (E): -1.192 0.198 ----- -2.161 -0.953 0.697 RESID 12 (R): 2.479 -0.071 ----- -1.595 -0.462 -0.429 RESID 13 (K): -0.064 -0.145 ----- -1.616 0.558 -0.058 RESID 14 (K): 1.491 0.299 ----- -1.683 0.328 0.093 RESID 15 (M): 0.832 0.167 ----- -1.254 0.827 0.568 RESID 16 (W): 2.348 0.167 ----- -1.057 0.595 0.341 RESID 17 (L): 0.542 1.032 ----- -1.310 1.169 1.096 RESID 18 (L): 3.845 0.248 ----- -1.774 1.040 -0.278 RESID 19 (K): 1.006 0.181 ----- -1.809 1.081 0.571 RESID 20 (I): 1.194 0.286 ----- -2.633 1.919 0.376 RESID 21 (S): 6.202 0.043 ----- -0.315 0.117 0.565 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 20 Average Difference: -1.807 +/- 1.789 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 20 Average Difference: -0.256 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.811 ppm Count: 20 Average Difference: 1.653 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 20 Average Difference: -0.276 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 20 Average Difference: -0.321 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.205 3.492 RESID 2 (D): HA 4.722 4.722 4.417 0.305 RESID 2 (D): CA 54.380 54.380 57.007 -2.627 RESID 2 (D): CB 39.630 39.630 40.807 -1.177 RESID 2 (D): H 9.068 9.068 8.652 0.416 RESID 3 (E): N 121.627 121.627 117.962 3.665 RESID 3 (E): HA 4.290 4.290 4.066 0.224 RESID 3 (E): CA 56.999 56.999 59.422 -2.423 RESID 3 (E): CB 28.860 28.860 29.037 -0.177 RESID 3 (E): H 8.633 8.633 8.835 -0.202 RESID 4 (D): N 120.616 120.616 120.036 0.580 RESID 4 (D): HA 4.601 4.601 4.518 0.083 RESID 4 (D): CA 54.605 54.605 57.327 -2.722 RESID 4 (D): CB 39.560 39.560 40.803 -1.243 RESID 4 (D): H 8.375 8.375 7.585 0.790 RESID 5 (V): N 121.216 121.216 121.094 0.122 RESID 5 (V): HA 3.957 3.957 3.872 0.085 RESID 5 (V): CA 64.231 64.231 66.115 -1.884 RESID 5 (V): CB 32.179 32.179 31.284 0.895 RESID 5 (V): H 7.989 7.989 8.009 -0.020 RESID 6 (K): N 122.494 122.494 119.136 3.358 RESID 6 (K): HA 4.150 4.150 3.696 0.454 RESID 6 (K): CA 58.324 58.324 60.005 -1.681 RESID 6 (K): CB 32.511 32.511 31.828 0.683 RESID 6 (K): H 8.217 8.217 8.512 -0.295 RESID 7 (K): N 120.527 120.527 120.225 0.302 RESID 7 (K): HA 4.198 4.198 4.012 0.186 RESID 7 (K): CA 57.949 57.949 59.439 -1.490 RESID 7 (K): CB 32.482 32.482 32.499 -0.017 RESID 7 (K): H 8.073 8.073 7.827 0.246 RESID 8 (W): N 121.042 121.042 118.271 2.771 RESID 8 (W): HA 4.576 4.576 4.459 0.117 RESID 8 (W): CA 59.006 59.006 59.161 -0.155 RESID 8 (W): CB 29.186 29.186 29.000 0.187 RESID 8 (W): H 8.116 8.116 7.904 0.212 RESID 9 (R): N 120.468 120.468 121.250 -0.782 RESID 9 (R): HA 3.995 3.995 3.096 0.899 RESID 9 (R): CA 58.227 58.227 59.796 -1.569 RESID 9 (R): CB 30.465 30.465 29.594 0.871 RESID 9 (R): H 8.276 8.276 7.919 0.357 RESID 10 (E): N 119.884 119.884 117.409 2.475 RESID 10 (E): HA 4.188 4.188 4.075 0.113 RESID 10 (E): CA 57.614 57.614 58.817 -1.203 RESID 10 (E): CB 28.739 28.739 29.055 -0.316 RESID 10 (E): H 8.146 8.146 7.960 0.186 RESID 11 (E): N 120.522 120.522 121.606 -1.084 RESID 11 (E): HA 4.226 4.226 4.045 0.181 RESID 11 (E): CA 57.264 57.264 59.388 -2.124 RESID 11 (E): CB 28.694 28.694 29.678 -0.984 RESID 11 (E): H 8.282 8.282 7.776 0.506 RESID 12 (R): N 120.668 120.668 118.521 2.147 RESID 12 (R): HA 4.136 4.136 4.172 -0.036 RESID 12 (R): CA 57.344 57.344 59.092 -1.748 RESID 12 (R): CB 30.059 30.059 30.392 -0.333 RESID 12 (R): H 8.143 8.143 8.626 -0.483 RESID 13 (K): N 120.832 120.832 120.806 0.026 RESID 13 (K): HA 4.177 4.177 4.382 -0.205 RESID 13 (K): CA 57.675 57.675 59.477 -1.802 RESID 13 (K): CB 32.698 32.698 32.080 0.618 RESID 13 (K): H 8.006 8.006 7.874 0.132 RESID 14 (K): N 120.485 120.485 119.230 1.255 RESID 14 (K): HA 4.133 4.133 3.880 0.253 RESID 14 (K): CA 57.511 57.511 58.983 -1.472 RESID 14 (K): CB 32.520 32.520 31.956 0.565 RESID 14 (K): H 8.089 8.089 7.617 0.472 RESID 15 (M): N 119.482 119.482 119.243 0.239 RESID 15 (M): HA 4.353 4.353 4.155 0.198 RESID 15 (M): CA 56.597 56.597 58.302 -1.705 RESID 15 (M): CB 32.425 32.425 31.959 0.466 RESID 15 (M): H 8.142 8.142 7.717 0.425 RESID 16 (W): N 121.322 121.322 118.766 2.556 RESID 16 (W): HA 4.643 4.643 4.429 0.214 RESID 16 (W): CA 58.091 58.091 59.301 -1.210 RESID 16 (W): CB 29.190 29.190 28.490 0.700 RESID 16 (W): H 8.064 8.064 8.452 -0.388 RESID 17 (L): N 121.814 121.814 121.376 0.438 RESID 17 (L): HA 4.215 4.215 3.195 1.020 RESID 17 (L): CA 55.760 55.760 57.129 -1.369 RESID 17 (L): CB 42.366 42.366 41.121 1.245 RESID 17 (L): H 7.959 7.959 6.614 1.345 RESID 18 (L): N 121.349 121.349 118.182 3.167 RESID 18 (L): HA 4.291 4.291 3.955 0.336 RESID 18 (L): CA 55.494 55.494 57.596 -2.102 RESID 18 (L): CB 42.346 42.346 41.320 1.026 RESID 18 (L): H 7.895 7.895 8.276 -0.381 RESID 19 (K): N 121.682 121.682 118.746 2.936 RESID 19 (K): HA 4.312 4.312 4.109 0.203 RESID 19 (K): CA 56.498 56.498 58.692 -2.194 RESID 19 (K): CB 32.762 32.762 32.404 0.358 RESID 19 (K): H 8.094 8.094 7.603 0.491 RESID 20 (I): N 121.470 121.470 119.987 1.483 RESID 20 (I): HA 4.232 4.232 3.976 0.256 RESID 20 (I): CA 61.181 61.181 63.566 -2.385 RESID 20 (I): CB 38.758 38.758 37.489 1.269 RESID 20 (I): H 8.106 8.106 7.748 0.358 RESID 21 (S): N 119.846 119.846 114.691 5.155 RESID 21 (S): HA 4.529 4.529 4.326 0.203 RESID 21 (S): CA 58.165 58.165 58.792 -0.627 RESID 21 (S): CB 64.052 64.052 63.902 0.150 RESID 21 (S): H 8.313 8.313 8.021 0.291 N HA C CA CB H RESID 3 (E): 3.665 0.224 ----- -2.423 -0.177 -0.202 RESID 4 (D): 0.580 0.083 ----- -2.722 -1.243 0.790 RESID 5 (V): 0.122 0.085 ----- -1.884 0.895 -0.020 RESID 6 (K): 3.358 0.454 ----- -1.681 0.683 -0.295 RESID 7 (K): 0.302 0.186 ----- -1.490 -0.017 0.246 RESID 8 (W): 2.771 0.117 ----- -0.155 0.187 0.212 RESID 9 (R): -0.782 0.899 ----- -1.569 0.871 0.357 RESID 10 (E): 2.475 0.113 ----- -1.203 -0.316 0.186 RESID 11 (E): -1.084 0.181 ----- -2.124 -0.984 0.506 RESID 12 (R): 2.147 -0.036 ----- -1.748 -0.333 -0.483 RESID 13 (K): 0.026 -0.205 ----- -1.802 0.618 0.132 RESID 14 (K): 1.255 0.253 ----- -1.472 0.565 0.472 RESID 15 (M): 0.239 0.198 ----- -1.705 0.466 0.425 RESID 16 (W): 2.556 0.214 ----- -1.210 0.700 -0.388 RESID 17 (L): 0.438 1.020 ----- -1.369 1.245 1.345 RESID 18 (L): 3.167 0.336 ----- -2.102 1.026 -0.381 RESID 19 (K): 2.936 0.203 ----- -2.194 0.358 0.491 RESID 20 (I): 1.483 0.256 ----- -2.385 1.269 0.358 RESID 21 (S): 5.155 0.203 ----- -0.627 0.150 0.291 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 20 Average Difference: -1.715 +/- 1.694 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 20 Average Difference: -0.254 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.834 ppm Count: 20 Average Difference: 1.725 +/- 0.639 ppm DATA CS_STAT_INFO CB RMS: 0.774 ppm Count: 20 Average Difference: -0.239 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 20 Average Difference: -0.223 +/- 0.439 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.393 3.304 RESID 2 (D): HA 4.722 4.722 4.443 0.279 RESID 2 (D): CA 54.380 54.380 57.550 -3.170 RESID 2 (D): CB 39.630 39.630 40.676 -1.046 RESID 2 (D): H 9.068 9.068 8.805 0.263 RESID 3 (E): N 121.627 121.627 119.408 2.219 RESID 3 (E): HA 4.290 4.290 4.035 0.255 RESID 3 (E): CA 56.999 56.999 59.376 -2.377 RESID 3 (E): CB 28.860 28.860 29.197 -0.337 RESID 3 (E): H 8.633 8.633 8.136 0.497 RESID 4 (D): N 120.616 120.616 120.039 0.577 RESID 4 (D): HA 4.601 4.601 4.464 0.137 RESID 4 (D): CA 54.605 54.605 57.572 -2.967 RESID 4 (D): CB 39.560 39.560 40.885 -1.325 RESID 4 (D): H 8.375 8.375 7.642 0.733 RESID 5 (V): N 121.216 121.216 120.892 0.324 RESID 5 (V): HA 3.957 3.957 3.828 0.130 RESID 5 (V): CA 64.231 64.231 66.467 -2.236 RESID 5 (V): CB 32.179 32.179 31.741 0.439 RESID 5 (V): H 7.989 7.989 7.665 0.324 RESID 6 (K): N 122.494 122.494 119.184 3.310 RESID 6 (K): HA 4.150 4.150 3.683 0.467 RESID 6 (K): CA 58.324 58.324 59.884 -1.560 RESID 6 (K): CB 32.511 32.511 31.827 0.684 RESID 6 (K): H 8.217 8.217 8.337 -0.120 RESID 7 (K): N 120.527 120.527 120.403 0.124 RESID 7 (K): HA 4.198 4.198 4.018 0.180 RESID 7 (K): CA 57.949 57.949 59.358 -1.409 RESID 7 (K): CB 32.482 32.482 32.698 -0.216 RESID 7 (K): H 8.073 8.073 7.863 0.210 RESID 8 (W): N 121.042 121.042 118.314 2.728 RESID 8 (W): HA 4.576 4.576 4.461 0.115 RESID 8 (W): CA 59.006 59.006 59.234 -0.228 RESID 8 (W): CB 29.186 29.186 29.045 0.141 RESID 8 (W): H 8.116 8.116 7.874 0.242 RESID 9 (R): N 120.468 120.468 121.018 -0.550 RESID 9 (R): HA 3.995 3.995 3.119 0.876 RESID 9 (R): CA 58.227 58.227 59.808 -1.581 RESID 9 (R): CB 30.465 30.465 29.509 0.956 RESID 9 (R): H 8.276 8.276 8.002 0.274 RESID 10 (E): N 119.884 119.884 117.811 2.073 RESID 10 (E): HA 4.188 4.188 4.072 0.116 RESID 10 (E): CA 57.614 57.614 58.888 -1.274 RESID 10 (E): CB 28.739 28.739 29.035 -0.296 RESID 10 (E): H 8.146 8.146 7.718 0.428 RESID 11 (E): N 120.522 120.522 121.801 -1.279 RESID 11 (E): HA 4.226 4.226 4.076 0.150 RESID 11 (E): CA 57.264 57.264 58.973 -1.709 RESID 11 (E): CB 28.694 28.694 29.446 -0.752 RESID 11 (E): H 8.282 8.282 7.866 0.416 RESID 12 (R): N 120.668 120.668 118.640 2.028 RESID 12 (R): HA 4.136 4.136 4.151 -0.015 RESID 12 (R): CA 57.344 57.344 59.169 -1.825 RESID 12 (R): CB 30.059 30.059 30.413 -0.354 RESID 12 (R): H 8.143 8.143 8.637 -0.494 RESID 13 (K): N 120.832 120.832 120.754 0.078 RESID 13 (K): HA 4.177 4.177 4.351 -0.174 RESID 13 (K): CA 57.675 57.675 59.370 -1.694 RESID 13 (K): CB 32.698 32.698 32.136 0.562 RESID 13 (K): H 8.006 8.006 8.006 0.000 RESID 14 (K): N 120.485 120.485 119.286 1.199 RESID 14 (K): HA 4.133 4.133 3.798 0.335 RESID 14 (K): CA 57.511 57.511 59.118 -1.607 RESID 14 (K): CB 32.520 32.520 32.199 0.321 RESID 14 (K): H 8.089 8.089 7.926 0.163 RESID 15 (M): N 119.482 119.482 118.780 0.702 RESID 15 (M): HA 4.353 4.353 4.104 0.249 RESID 15 (M): CA 56.597 56.597 59.620 -3.023 RESID 15 (M): CB 32.425 32.425 32.808 -0.383 RESID 15 (M): H 8.142 8.142 7.942 0.200 RESID 16 (W): N 121.322 121.322 117.856 3.466 RESID 16 (W): HA 4.643 4.643 4.478 0.165 RESID 16 (W): CA 58.091 58.091 58.548 -0.458 RESID 16 (W): CB 29.190 29.190 28.844 0.346 RESID 16 (W): H 8.064 8.064 7.726 0.338 RESID 17 (L): N 121.814 121.814 119.452 2.362 RESID 17 (L): HA 4.215 4.215 3.467 0.748 RESID 17 (L): CA 55.760 55.760 56.780 -1.020 RESID 17 (L): CB 42.366 42.366 41.581 0.785 RESID 17 (L): H 7.959 7.959 7.013 0.946 RESID 18 (L): N 121.349 121.349 117.691 3.658 RESID 18 (L): HA 4.291 4.291 4.086 0.205 RESID 18 (L): CA 55.494 55.494 56.679 -1.185 RESID 18 (L): CB 42.346 42.346 41.534 0.812 RESID 18 (L): H 7.895 7.895 8.073 -0.178 RESID 19 (K): N 121.682 121.682 118.702 2.980 RESID 19 (K): HA 4.312 4.312 4.282 0.030 RESID 19 (K): CA 56.498 56.498 56.646 -0.148 RESID 19 (K): CB 32.762 32.762 32.174 0.588 RESID 19 (K): H 8.094 8.094 7.390 0.704 RESID 20 (I): N 121.470 121.470 119.948 1.522 RESID 20 (I): HA 4.232 4.232 4.083 0.149 RESID 20 (I): CA 61.181 61.181 62.902 -1.721 RESID 20 (I): CB 38.758 38.758 37.355 1.403 RESID 20 (I): H 8.106 8.106 7.578 0.528 RESID 21 (S): N 119.846 119.846 115.148 4.698 RESID 21 (S): HA 4.529 4.529 4.337 0.192 RESID 21 (S): CA 58.165 58.165 59.624 -1.459 RESID 21 (S): CB 64.052 64.052 63.582 0.470 RESID 21 (S): H 8.313 8.313 8.277 0.036 N HA C CA CB H RESID 3 (E): 2.219 0.255 ----- -2.377 -0.337 0.497 RESID 4 (D): 0.577 0.137 ----- -2.967 -1.325 0.733 RESID 5 (V): 0.324 0.130 ----- -2.236 0.439 0.324 RESID 6 (K): 3.310 0.467 ----- -1.560 0.684 -0.120 RESID 7 (K): 0.124 0.180 ----- -1.409 -0.216 0.210 RESID 8 (W): 2.728 0.115 ----- -0.228 0.141 0.242 RESID 9 (R): -0.550 0.876 ----- -1.581 0.956 0.274 RESID 10 (E): 2.073 0.116 ----- -1.274 -0.296 0.428 RESID 11 (E): -1.279 0.150 ----- -1.709 -0.752 0.416 RESID 12 (R): 2.028 -0.015 ----- -1.825 -0.354 -0.494 RESID 13 (K): 0.078 -0.174 ----- -1.694 0.562 0.000 RESID 14 (K): 1.199 0.335 ----- -1.607 0.321 0.163 RESID 15 (M): 0.702 0.249 ----- -3.023 -0.383 0.200 RESID 16 (W): 3.466 0.165 ----- -0.458 0.346 0.338 RESID 17 (L): 2.362 0.748 ----- -1.020 0.785 0.946 RESID 18 (L): 3.658 0.205 ----- -1.185 0.812 -0.178 RESID 19 (K): 2.980 0.030 ----- -0.148 0.588 0.704 RESID 20 (I): 1.522 0.149 ----- -1.721 1.403 0.528 RESID 21 (S): 4.698 0.192 ----- -1.459 0.470 0.036 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 20 Average Difference: -1.776 +/- 1.591 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 20 Average Difference: -0.230 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.826 ppm Count: 20 Average Difference: 1.633 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.703 ppm Count: 20 Average Difference: -0.140 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 20 Average Difference: -0.276 +/- 0.334 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.633 3.064 RESID 2 (D): HA 4.722 4.722 4.314 0.408 RESID 2 (D): CA 54.380 54.380 57.669 -3.289 RESID 2 (D): CB 39.630 39.630 40.955 -1.325 RESID 2 (D): H 9.068 9.068 8.790 0.278 RESID 3 (E): N 121.627 121.627 118.425 3.202 RESID 3 (E): HA 4.290 4.290 3.980 0.310 RESID 3 (E): CA 56.999 56.999 59.221 -2.222 RESID 3 (E): CB 28.860 28.860 29.464 -0.604 RESID 3 (E): H 8.633 8.633 8.365 0.268 RESID 4 (D): N 120.616 120.616 120.155 0.461 RESID 4 (D): HA 4.601 4.601 4.466 0.135 RESID 4 (D): CA 54.605 54.605 57.416 -2.811 RESID 4 (D): CB 39.560 39.560 40.915 -1.355 RESID 4 (D): H 8.375 8.375 7.525 0.850 RESID 5 (V): N 121.216 121.216 120.888 0.328 RESID 5 (V): HA 3.957 3.957 3.835 0.122 RESID 5 (V): CA 64.231 64.231 66.412 -2.181 RESID 5 (V): CB 32.179 32.179 31.748 0.431 RESID 5 (V): H 7.989 7.989 8.280 -0.291 RESID 6 (K): N 122.494 122.494 119.339 3.155 RESID 6 (K): HA 4.150 4.150 3.741 0.409 RESID 6 (K): CA 58.324 58.324 60.025 -1.701 RESID 6 (K): CB 32.511 32.511 32.148 0.363 RESID 6 (K): H 8.217 8.217 8.265 -0.048 RESID 7 (K): N 120.527 120.527 119.431 1.096 RESID 7 (K): HA 4.198 4.198 4.047 0.151 RESID 7 (K): CA 57.949 57.949 59.346 -1.397 RESID 7 (K): CB 32.482 32.482 32.215 0.267 RESID 7 (K): H 8.073 8.073 7.315 0.758 RESID 8 (W): N 121.042 121.042 117.603 3.439 RESID 8 (W): HA 4.576 4.576 4.559 0.017 RESID 8 (W): CA 59.006 59.006 58.854 0.152 RESID 8 (W): CB 29.186 29.186 28.940 0.246 RESID 8 (W): H 8.116 8.116 7.490 0.626 RESID 9 (R): N 120.468 120.468 120.968 -0.500 RESID 9 (R): HA 3.995 3.995 3.017 0.978 RESID 9 (R): CA 58.227 58.227 59.767 -1.540 RESID 9 (R): CB 30.465 30.465 29.540 0.925 RESID 9 (R): H 8.276 8.276 7.855 0.421 RESID 10 (E): N 119.884 119.884 117.272 2.612 RESID 10 (E): HA 4.188 4.188 4.064 0.124 RESID 10 (E): CA 57.614 57.614 58.790 -1.176 RESID 10 (E): CB 28.739 28.739 28.994 -0.254 RESID 10 (E): H 8.146 8.146 7.647 0.499 RESID 11 (E): N 120.522 120.522 121.736 -1.214 RESID 11 (E): HA 4.226 4.226 4.038 0.188 RESID 11 (E): CA 57.264 57.264 59.435 -2.171 RESID 11 (E): CB 28.694 28.694 29.632 -0.938 RESID 11 (E): H 8.282 8.282 7.543 0.739 RESID 12 (R): N 120.668 120.668 117.686 2.982 RESID 12 (R): HA 4.136 4.136 4.206 -0.070 RESID 12 (R): CA 57.344 57.344 59.062 -1.718 RESID 12 (R): CB 30.059 30.059 30.485 -0.426 RESID 12 (R): H 8.143 8.143 8.567 -0.424 RESID 13 (K): N 120.832 120.832 120.743 0.089 RESID 13 (K): HA 4.177 4.177 4.366 -0.189 RESID 13 (K): CA 57.675 57.675 59.181 -1.506 RESID 13 (K): CB 32.698 32.698 32.137 0.561 RESID 13 (K): H 8.006 8.006 7.782 0.224 RESID 14 (K): N 120.485 120.485 119.380 1.105 RESID 14 (K): HA 4.133 4.133 3.812 0.321 RESID 14 (K): CA 57.511 57.511 59.191 -1.680 RESID 14 (K): CB 32.520 32.520 32.201 0.319 RESID 14 (K): H 8.089 8.089 8.075 0.014 RESID 15 (M): N 119.482 119.482 119.016 0.466 RESID 15 (M): HA 4.353 4.353 4.075 0.278 RESID 15 (M): CA 56.597 56.597 59.182 -2.585 RESID 15 (M): CB 32.425 32.425 32.560 -0.135 RESID 15 (M): H 8.142 8.142 8.064 0.078 RESID 16 (W): N 121.322 121.322 118.083 3.239 RESID 16 (W): HA 4.643 4.643 4.462 0.181 RESID 16 (W): CA 58.091 58.091 59.103 -1.012 RESID 16 (W): CB 29.190 29.190 28.770 0.420 RESID 16 (W): H 8.064 8.064 7.649 0.415 RESID 17 (L): N 121.814 121.814 121.874 -0.060 RESID 17 (L): HA 4.215 4.215 3.202 1.013 RESID 17 (L): CA 55.760 55.760 57.346 -1.586 RESID 17 (L): CB 42.366 42.366 41.203 1.163 RESID 17 (L): H 7.959 7.959 6.883 1.076 RESID 18 (L): N 121.349 121.349 117.238 4.111 RESID 18 (L): HA 4.291 4.291 4.119 0.172 RESID 18 (L): CA 55.494 55.494 57.111 -1.617 RESID 18 (L): CB 42.346 42.346 41.262 1.084 RESID 18 (L): H 7.895 7.895 8.287 -0.392 RESID 19 (K): N 121.682 121.682 120.655 1.027 RESID 19 (K): HA 4.312 4.312 4.107 0.205 RESID 19 (K): CA 56.498 56.498 59.001 -2.503 RESID 19 (K): CB 32.762 32.762 32.096 0.666 RESID 19 (K): H 8.094 8.094 7.370 0.724 RESID 20 (I): N 121.470 121.470 120.637 0.833 RESID 20 (I): HA 4.232 4.232 3.871 0.361 RESID 20 (I): CA 61.181 61.181 64.025 -2.844 RESID 20 (I): CB 38.758 38.758 38.188 0.570 RESID 20 (I): H 8.106 8.106 7.936 0.170 RESID 21 (S): N 119.846 119.846 113.212 6.634 RESID 21 (S): HA 4.529 4.529 4.350 0.179 RESID 21 (S): CA 58.165 58.165 59.306 -1.141 RESID 21 (S): CB 64.052 64.052 63.319 0.734 RESID 21 (S): H 8.313 8.313 8.000 0.313 N HA C CA CB H RESID 3 (E): 3.202 0.310 ----- -2.222 -0.604 0.268 RESID 4 (D): 0.461 0.135 ----- -2.811 -1.355 0.850 RESID 5 (V): 0.328 0.122 ----- -2.181 0.431 -0.291 RESID 6 (K): 3.155 0.409 ----- -1.701 0.363 -0.048 RESID 7 (K): 1.096 0.151 ----- -1.397 0.267 0.758 RESID 8 (W): 3.439 0.017 ----- 0.152 0.246 0.626 RESID 9 (R): -0.500 0.978 ----- -1.540 0.925 0.421 RESID 10 (E): 2.612 0.124 ----- -1.176 -0.254 0.499 RESID 11 (E): -1.214 0.188 ----- -2.171 -0.938 0.739 RESID 12 (R): 2.982 -0.070 ----- -1.718 -0.426 -0.424 RESID 13 (K): 0.089 -0.189 ----- -1.506 0.561 0.224 RESID 14 (K): 1.105 0.321 ----- -1.680 0.319 0.014 RESID 15 (M): 0.466 0.278 ----- -2.585 -0.135 0.078 RESID 16 (W): 3.239 0.181 ----- -1.012 0.420 0.415 RESID 17 (L): -0.060 1.013 ----- -1.586 1.163 1.076 RESID 18 (L): 4.111 0.172 ----- -1.617 1.084 -0.392 RESID 19 (K): 1.027 0.205 ----- -2.503 0.666 0.724 RESID 20 (I): 0.833 0.361 ----- -2.844 0.570 0.170 RESID 21 (S): 6.634 0.179 ----- -1.141 0.734 0.313 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 20 Average Difference: -1.803 +/- 1.919 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 20 Average Difference: -0.265 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.978 ppm Count: 20 Average Difference: 1.826 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 20 Average Difference: -0.136 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 20 Average Difference: -0.315 +/- 0.416 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 122.350 1.347 RESID 2 (D): HA 4.722 4.722 4.330 0.392 RESID 2 (D): CA 54.380 54.380 57.647 -3.267 RESID 2 (D): CB 39.630 39.630 40.869 -1.239 RESID 2 (D): H 9.068 9.068 8.688 0.380 RESID 3 (E): N 121.627 121.627 117.592 4.035 RESID 3 (E): HA 4.290 4.290 4.062 0.228 RESID 3 (E): CA 56.999 56.999 59.153 -2.154 RESID 3 (E): CB 28.860 28.860 28.871 -0.011 RESID 3 (E): H 8.633 8.633 8.911 -0.278 RESID 4 (D): N 120.616 120.616 119.296 1.320 RESID 4 (D): HA 4.601 4.601 4.515 0.086 RESID 4 (D): CA 54.605 54.605 57.095 -2.490 RESID 4 (D): CB 39.560 39.560 40.699 -1.139 RESID 4 (D): H 8.375 8.375 7.877 0.498 RESID 5 (V): N 121.216 121.216 120.966 0.250 RESID 5 (V): HA 3.957 3.957 3.861 0.096 RESID 5 (V): CA 64.231 64.231 66.299 -2.068 RESID 5 (V): CB 32.179 32.179 31.750 0.429 RESID 5 (V): H 7.989 7.989 7.709 0.280 RESID 6 (K): N 122.494 122.494 119.373 3.121 RESID 6 (K): HA 4.150 4.150 3.756 0.394 RESID 6 (K): CA 58.324 58.324 59.418 -1.094 RESID 6 (K): CB 32.511 32.511 31.586 0.925 RESID 6 (K): H 8.217 8.217 7.809 0.408 RESID 7 (K): N 120.527 120.527 120.088 0.439 RESID 7 (K): HA 4.198 4.198 4.054 0.144 RESID 7 (K): CA 57.949 57.949 59.494 -1.545 RESID 7 (K): CB 32.482 32.482 32.540 -0.058 RESID 7 (K): H 8.073 8.073 7.469 0.604 RESID 8 (W): N 121.042 121.042 118.724 2.318 RESID 8 (W): HA 4.576 4.576 4.423 0.153 RESID 8 (W): CA 59.006 59.006 58.863 0.143 RESID 8 (W): CB 29.186 29.186 29.037 0.149 RESID 8 (W): H 8.116 8.116 7.788 0.328 RESID 9 (R): N 120.468 120.468 120.983 -0.515 RESID 9 (R): HA 3.995 3.995 3.032 0.963 RESID 9 (R): CA 58.227 58.227 59.810 -1.583 RESID 9 (R): CB 30.465 30.465 29.558 0.907 RESID 9 (R): H 8.276 8.276 7.950 0.326 RESID 10 (E): N 119.884 119.884 117.539 2.345 RESID 10 (E): HA 4.188 4.188 4.059 0.129 RESID 10 (E): CA 57.614 57.614 58.857 -1.243 RESID 10 (E): CB 28.739 28.739 29.011 -0.272 RESID 10 (E): H 8.146 8.146 7.703 0.443 RESID 11 (E): N 120.522 120.522 121.708 -1.186 RESID 11 (E): HA 4.226 4.226 4.025 0.201 RESID 11 (E): CA 57.264 57.264 59.440 -2.175 RESID 11 (E): CB 28.694 28.694 29.648 -0.954 RESID 11 (E): H 8.282 8.282 7.751 0.531 RESID 12 (R): N 120.668 120.668 117.882 2.786 RESID 12 (R): HA 4.136 4.136 4.214 -0.078 RESID 12 (R): CA 57.344 57.344 59.059 -1.715 RESID 12 (R): CB 30.059 30.059 30.516 -0.457 RESID 12 (R): H 8.143 8.143 8.633 -0.490 RESID 13 (K): N 120.832 120.832 120.922 -0.090 RESID 13 (K): HA 4.177 4.177 4.309 -0.132 RESID 13 (K): CA 57.675 57.675 59.475 -1.800 RESID 13 (K): CB 32.698 32.698 32.068 0.630 RESID 13 (K): H 8.006 8.006 7.950 0.056 RESID 14 (K): N 120.485 120.485 118.922 1.563 RESID 14 (K): HA 4.133 4.133 3.845 0.288 RESID 14 (K): CA 57.511 57.511 58.395 -0.884 RESID 14 (K): CB 32.520 32.520 31.809 0.711 RESID 14 (K): H 8.089 8.089 8.068 0.021 RESID 15 (M): N 119.482 119.482 118.393 1.089 RESID 15 (M): HA 4.353 4.353 4.140 0.213 RESID 15 (M): CA 56.597 56.597 59.082 -2.485 RESID 15 (M): CB 32.425 32.425 32.659 -0.234 RESID 15 (M): H 8.142 8.142 7.702 0.440 RESID 16 (W): N 121.322 121.322 117.581 3.741 RESID 16 (W): HA 4.643 4.643 4.481 0.162 RESID 16 (W): CA 58.091 58.091 58.818 -0.727 RESID 16 (W): CB 29.190 29.190 28.969 0.221 RESID 16 (W): H 8.064 8.064 7.813 0.251 RESID 17 (L): N 121.814 121.814 121.622 0.192 RESID 17 (L): HA 4.215 4.215 3.304 0.911 RESID 17 (L): CA 55.760 55.760 57.270 -1.510 RESID 17 (L): CB 42.366 42.366 41.045 1.321 RESID 17 (L): H 7.959 7.959 7.541 0.418 RESID 18 (L): N 121.349 121.349 117.346 4.003 RESID 18 (L): HA 4.291 4.291 4.121 0.170 RESID 18 (L): CA 55.494 55.494 57.125 -1.631 RESID 18 (L): CB 42.346 42.346 41.475 0.871 RESID 18 (L): H 7.895 7.895 7.729 0.166 RESID 19 (K): N 121.682 121.682 118.716 2.966 RESID 19 (K): HA 4.312 4.312 4.306 0.006 RESID 19 (K): CA 56.498 56.498 57.683 -1.185 RESID 19 (K): CB 32.762 32.762 33.736 -0.974 RESID 19 (K): H 8.094 8.094 7.620 0.474 RESID 20 (I): N 121.470 121.470 118.844 2.626 RESID 20 (I): HA 4.232 4.232 4.176 0.056 RESID 20 (I): CA 61.181 61.181 63.547 -2.365 RESID 20 (I): CB 38.758 38.758 39.038 -0.281 RESID 20 (I): H 8.106 8.106 8.802 -0.696 RESID 21 (S): N 119.846 119.846 114.546 5.300 RESID 21 (S): HA 4.529 4.529 4.468 0.061 RESID 21 (S): CA 58.165 58.165 58.892 -0.727 RESID 21 (S): CB 64.052 64.052 63.517 0.535 RESID 21 (S): H 8.313 8.313 7.895 0.418 N HA C CA CB H RESID 3 (E): 4.035 0.228 ----- -2.154 -0.011 -0.278 RESID 4 (D): 1.320 0.086 ----- -2.490 -1.139 0.498 RESID 5 (V): 0.250 0.096 ----- -2.068 0.429 0.280 RESID 6 (K): 3.121 0.394 ----- -1.094 0.925 0.408 RESID 7 (K): 0.439 0.144 ----- -1.545 -0.058 0.604 RESID 8 (W): 2.318 0.153 ----- 0.143 0.149 0.328 RESID 9 (R): -0.515 0.963 ----- -1.583 0.907 0.326 RESID 10 (E): 2.345 0.129 ----- -1.243 -0.272 0.443 RESID 11 (E): -1.186 0.201 ----- -2.175 -0.954 0.531 RESID 12 (R): 2.786 -0.078 ----- -1.715 -0.457 -0.490 RESID 13 (K): -0.090 -0.132 ----- -1.800 0.630 0.056 RESID 14 (K): 1.563 0.288 ----- -0.884 0.711 0.021 RESID 15 (M): 1.089 0.213 ----- -2.485 -0.234 0.440 RESID 16 (W): 3.741 0.162 ----- -0.727 0.221 0.251 RESID 17 (L): 0.192 0.911 ----- -1.510 1.321 0.418 RESID 18 (L): 4.003 0.170 ----- -1.631 0.871 0.166 RESID 19 (K): 2.966 0.006 ----- -1.185 -0.974 0.474 RESID 20 (I): 2.626 0.056 ----- -2.365 -0.281 -0.696 RESID 21 (S): 5.300 0.061 ----- -0.727 0.535 0.418 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 20 Average Difference: -1.883 +/- 1.728 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 20 Average Difference: -0.222 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.793 ppm Count: 20 Average Difference: 1.625 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 0.733 ppm Count: 20 Average Difference: -0.054 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 20 Average Difference: -0.229 +/- 0.349 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.546 3.151 RESID 2 (D): HA 4.722 4.722 4.338 0.384 RESID 2 (D): CA 54.380 54.380 57.449 -3.069 RESID 2 (D): CB 39.630 39.630 40.984 -1.354 RESID 2 (D): H 9.068 9.068 8.756 0.312 RESID 3 (E): N 121.627 121.627 118.775 2.852 RESID 3 (E): HA 4.290 4.290 3.970 0.320 RESID 3 (E): CA 56.999 56.999 59.269 -2.270 RESID 3 (E): CB 28.860 28.860 29.455 -0.595 RESID 3 (E): H 8.633 8.633 8.283 0.350 RESID 4 (D): N 120.616 120.616 119.853 0.763 RESID 4 (D): HA 4.601 4.601 4.515 0.086 RESID 4 (D): CA 54.605 54.605 57.364 -2.759 RESID 4 (D): CB 39.560 39.560 40.802 -1.242 RESID 4 (D): H 8.375 8.375 7.711 0.664 RESID 5 (V): N 121.216 121.216 121.208 0.008 RESID 5 (V): HA 3.957 3.957 3.825 0.132 RESID 5 (V): CA 64.231 64.231 66.493 -2.262 RESID 5 (V): CB 32.179 32.179 31.848 0.331 RESID 5 (V): H 7.989 7.989 7.910 0.079 RESID 6 (K): N 122.494 122.494 119.617 2.877 RESID 6 (K): HA 4.150 4.150 3.699 0.451 RESID 6 (K): CA 58.324 58.324 59.754 -1.430 RESID 6 (K): CB 32.511 32.511 32.038 0.473 RESID 6 (K): H 8.217 8.217 8.309 -0.092 RESID 7 (K): N 120.527 120.527 120.040 0.487 RESID 7 (K): HA 4.198 4.198 4.028 0.170 RESID 7 (K): CA 57.949 57.949 59.578 -1.629 RESID 7 (K): CB 32.482 32.482 32.455 0.027 RESID 7 (K): H 8.073 8.073 7.910 0.163 RESID 8 (W): N 121.042 121.042 118.069 2.973 RESID 8 (W): HA 4.576 4.576 4.468 0.108 RESID 8 (W): CA 59.006 59.006 59.133 -0.127 RESID 8 (W): CB 29.186 29.186 28.974 0.212 RESID 8 (W): H 8.116 8.116 7.917 0.199 RESID 9 (R): N 120.468 120.468 121.160 -0.692 RESID 9 (R): HA 3.995 3.995 3.207 0.788 RESID 9 (R): CA 58.227 58.227 59.804 -1.577 RESID 9 (R): CB 30.465 30.465 29.611 0.854 RESID 9 (R): H 8.276 8.276 7.834 0.442 RESID 10 (E): N 119.884 119.884 117.737 2.147 RESID 10 (E): HA 4.188 4.188 4.073 0.115 RESID 10 (E): CA 57.614 57.614 58.847 -1.233 RESID 10 (E): CB 28.739 28.739 29.053 -0.314 RESID 10 (E): H 8.146 8.146 8.115 0.031 RESID 11 (E): N 120.522 120.522 121.757 -1.235 RESID 11 (E): HA 4.226 4.226 4.003 0.223 RESID 11 (E): CA 57.264 57.264 59.507 -2.243 RESID 11 (E): CB 28.694 28.694 29.619 -0.925 RESID 11 (E): H 8.282 8.282 7.801 0.480 RESID 12 (R): N 120.668 120.668 118.257 2.411 RESID 12 (R): HA 4.136 4.136 4.164 -0.028 RESID 12 (R): CA 57.344 57.344 59.217 -1.873 RESID 12 (R): CB 30.059 30.059 30.433 -0.374 RESID 12 (R): H 8.143 8.143 8.608 -0.465 RESID 13 (K): N 120.832 120.832 120.502 0.330 RESID 13 (K): HA 4.177 4.177 4.361 -0.184 RESID 13 (K): CA 57.675 57.675 59.008 -1.333 RESID 13 (K): CB 32.698 32.698 31.981 0.717 RESID 13 (K): H 8.006 8.006 7.640 0.366 RESID 14 (K): N 120.485 120.485 120.287 0.198 RESID 14 (K): HA 4.133 4.133 3.764 0.369 RESID 14 (K): CA 57.511 57.511 59.387 -1.876 RESID 14 (K): CB 32.520 32.520 32.186 0.334 RESID 14 (K): H 8.089 8.089 8.079 0.010 RESID 15 (M): N 119.482 119.482 118.135 1.347 RESID 15 (M): HA 4.353 4.353 4.165 0.188 RESID 15 (M): CA 56.597 56.597 58.152 -1.555 RESID 15 (M): CB 32.425 32.425 31.833 0.592 RESID 15 (M): H 8.142 8.142 7.869 0.273 RESID 16 (W): N 121.322 121.322 118.249 3.073 RESID 16 (W): HA 4.643 4.643 4.469 0.174 RESID 16 (W): CA 58.091 58.091 58.716 -0.625 RESID 16 (W): CB 29.190 29.190 28.708 0.482 RESID 16 (W): H 8.064 8.064 7.527 0.537 RESID 17 (L): N 121.814 121.814 121.086 0.728 RESID 17 (L): HA 4.215 4.215 3.288 0.927 RESID 17 (L): CA 55.760 55.760 57.209 -1.449 RESID 17 (L): CB 42.366 42.366 41.104 1.262 RESID 17 (L): H 7.959 7.959 7.380 0.579 RESID 18 (L): N 121.349 121.349 117.808 3.541 RESID 18 (L): HA 4.291 4.291 4.071 0.220 RESID 18 (L): CA 55.494 55.494 57.278 -1.784 RESID 18 (L): CB 42.346 42.346 41.356 0.990 RESID 18 (L): H 7.895 7.895 7.924 -0.029 RESID 19 (K): N 121.682 121.682 118.488 3.194 RESID 19 (K): HA 4.312 4.312 4.226 0.086 RESID 19 (K): CA 56.498 56.498 57.792 -1.294 RESID 19 (K): CB 32.762 32.762 32.140 0.622 RESID 19 (K): H 8.094 8.094 7.446 0.648 RESID 20 (I): N 121.470 121.470 121.199 0.271 RESID 20 (I): HA 4.232 4.232 3.957 0.275 RESID 20 (I): CA 61.181 61.181 63.691 -2.510 RESID 20 (I): CB 38.758 38.758 37.024 1.734 RESID 20 (I): H 8.106 8.106 7.604 0.502 RESID 21 (S): N 119.846 119.846 113.978 5.868 RESID 21 (S): HA 4.529 4.529 4.413 0.116 RESID 21 (S): CA 58.165 58.165 58.817 -0.652 RESID 21 (S): CB 64.052 64.052 63.553 0.499 RESID 21 (S): H 8.313 8.313 8.236 0.077 N HA C CA CB H RESID 3 (E): 2.852 0.320 ----- -2.270 -0.595 0.350 RESID 4 (D): 0.763 0.086 ----- -2.759 -1.242 0.664 RESID 5 (V): 0.008 0.132 ----- -2.262 0.331 0.079 RESID 6 (K): 2.877 0.451 ----- -1.430 0.473 -0.092 RESID 7 (K): 0.487 0.170 ----- -1.629 0.027 0.163 RESID 8 (W): 2.973 0.108 ----- -0.127 0.212 0.199 RESID 9 (R): -0.692 0.788 ----- -1.577 0.854 0.442 RESID 10 (E): 2.147 0.115 ----- -1.233 -0.314 0.031 RESID 11 (E): -1.235 0.223 ----- -2.243 -0.925 0.480 RESID 12 (R): 2.411 -0.028 ----- -1.873 -0.374 -0.465 RESID 13 (K): 0.330 -0.184 ----- -1.333 0.717 0.366 RESID 14 (K): 0.198 0.369 ----- -1.876 0.334 0.010 RESID 15 (M): 1.347 0.188 ----- -1.555 0.592 0.273 RESID 16 (W): 3.073 0.174 ----- -0.625 0.482 0.537 RESID 17 (L): 0.728 0.927 ----- -1.449 1.262 0.579 RESID 18 (L): 3.541 0.220 ----- -1.784 0.990 -0.029 RESID 19 (K): 3.194 0.086 ----- -1.294 0.622 0.648 RESID 20 (I): 0.271 0.275 ----- -2.510 1.734 0.502 RESID 21 (S): 5.868 0.116 ----- -0.652 0.499 0.077 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 20 Average Difference: -1.715 +/- 1.759 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 20 Average Difference: -0.246 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 20 Average Difference: 1.677 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 20 Average Difference: -0.216 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 20 Average Difference: -0.256 +/- 0.288 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 121.637 2.060 RESID 2 (D): HA 4.722 4.722 4.393 0.329 RESID 2 (D): CA 54.380 54.380 56.874 -2.494 RESID 2 (D): CB 39.630 39.630 40.878 -1.248 RESID 2 (D): H 9.068 9.068 8.658 0.410 RESID 3 (E): N 121.627 121.627 117.345 4.282 RESID 3 (E): HA 4.290 4.290 4.020 0.270 RESID 3 (E): CA 56.999 56.999 59.277 -2.278 RESID 3 (E): CB 28.860 28.860 29.355 -0.495 RESID 3 (E): H 8.633 8.633 8.855 -0.222 RESID 4 (D): N 120.616 120.616 120.281 0.335 RESID 4 (D): HA 4.601 4.601 4.491 0.110 RESID 4 (D): CA 54.605 54.605 57.458 -2.853 RESID 4 (D): CB 39.560 39.560 40.492 -0.932 RESID 4 (D): H 8.375 8.375 7.734 0.641 RESID 5 (V): N 121.216 121.216 120.412 0.804 RESID 5 (V): HA 3.957 3.957 3.846 0.111 RESID 5 (V): CA 64.231 64.231 66.472 -2.241 RESID 5 (V): CB 32.179 32.179 31.677 0.502 RESID 5 (V): H 7.989 7.989 7.566 0.423 RESID 6 (K): N 122.494 122.494 119.387 3.107 RESID 6 (K): HA 4.150 4.150 3.667 0.483 RESID 6 (K): CA 58.324 58.324 60.207 -1.883 RESID 6 (K): CB 32.511 32.511 31.791 0.720 RESID 6 (K): H 8.217 8.217 8.360 -0.143 RESID 7 (K): N 120.527 120.527 120.213 0.314 RESID 7 (K): HA 4.198 4.198 4.039 0.159 RESID 7 (K): CA 57.949 57.949 59.461 -1.512 RESID 7 (K): CB 32.482 32.482 32.569 -0.087 RESID 7 (K): H 8.073 8.073 7.588 0.485 RESID 8 (W): N 121.042 121.042 118.378 2.664 RESID 8 (W): HA 4.576 4.576 4.468 0.108 RESID 8 (W): CA 59.006 59.006 59.096 -0.090 RESID 8 (W): CB 29.186 29.186 29.060 0.126 RESID 8 (W): H 8.116 8.116 7.578 0.538 RESID 9 (R): N 120.468 120.468 121.077 -0.609 RESID 9 (R): HA 3.995 3.995 3.034 0.961 RESID 9 (R): CA 58.227 58.227 59.875 -1.648 RESID 9 (R): CB 30.465 30.465 29.571 0.894 RESID 9 (R): H 8.276 8.276 8.002 0.274 RESID 10 (E): N 119.884 119.884 117.686 2.198 RESID 10 (E): HA 4.188 4.188 4.029 0.159 RESID 10 (E): CA 57.614 57.614 58.948 -1.334 RESID 10 (E): CB 28.739 28.739 28.989 -0.250 RESID 10 (E): H 8.146 8.146 7.776 0.370 RESID 11 (E): N 120.522 120.522 121.628 -1.106 RESID 11 (E): HA 4.226 4.226 4.054 0.172 RESID 11 (E): CA 57.264 57.264 59.121 -1.857 RESID 11 (E): CB 28.694 28.694 29.513 -0.819 RESID 11 (E): H 8.282 8.282 7.683 0.599 RESID 12 (R): N 120.668 120.668 118.400 2.268 RESID 12 (R): HA 4.136 4.136 4.209 -0.073 RESID 12 (R): CA 57.344 57.344 59.086 -1.742 RESID 12 (R): CB 30.059 30.059 30.424 -0.365 RESID 12 (R): H 8.143 8.143 8.599 -0.456 RESID 13 (K): N 120.832 120.832 120.409 0.423 RESID 13 (K): HA 4.177 4.177 4.268 -0.091 RESID 13 (K): CA 57.675 57.675 59.242 -1.567 RESID 13 (K): CB 32.698 32.698 32.114 0.584 RESID 13 (K): H 8.006 8.006 8.086 -0.080 RESID 14 (K): N 120.485 120.485 119.049 1.436 RESID 14 (K): HA 4.133 4.133 3.819 0.314 RESID 14 (K): CA 57.511 57.511 59.055 -1.544 RESID 14 (K): CB 32.520 32.520 32.118 0.402 RESID 14 (K): H 8.089 8.089 7.944 0.145 RESID 15 (M): N 119.482 119.482 118.766 0.716 RESID 15 (M): HA 4.353 4.353 4.183 0.170 RESID 15 (M): CA 56.597 56.597 58.155 -1.558 RESID 15 (M): CB 32.425 32.425 31.830 0.595 RESID 15 (M): H 8.142 8.142 7.526 0.616 RESID 16 (W): N 121.322 121.322 118.653 2.669 RESID 16 (W): HA 4.643 4.643 4.504 0.139 RESID 16 (W): CA 58.091 58.091 59.059 -0.968 RESID 16 (W): CB 29.190 29.190 28.641 0.549 RESID 16 (W): H 8.064 8.064 7.658 0.406 RESID 17 (L): N 121.814 121.814 121.785 0.029 RESID 17 (L): HA 4.215 4.215 3.324 0.891 RESID 17 (L): CA 55.760 55.760 57.344 -1.584 RESID 17 (L): CB 42.366 42.366 41.173 1.193 RESID 17 (L): H 7.959 7.959 7.688 0.271 RESID 18 (L): N 121.349 121.349 117.185 4.164 RESID 18 (L): HA 4.291 4.291 3.971 0.320 RESID 18 (L): CA 55.494 55.494 56.972 -1.478 RESID 18 (L): CB 42.346 42.346 41.184 1.163 RESID 18 (L): H 7.895 7.895 7.922 -0.027 RESID 19 (K): N 121.682 121.682 119.918 1.764 RESID 19 (K): HA 4.312 4.312 4.102 0.210 RESID 19 (K): CA 56.498 56.498 59.281 -2.783 RESID 19 (K): CB 32.762 32.762 32.534 0.228 RESID 19 (K): H 8.094 8.094 7.303 0.791 RESID 20 (I): N 121.470 121.470 119.219 2.251 RESID 20 (I): HA 4.232 4.232 4.063 0.169 RESID 20 (I): CA 61.181 61.181 63.678 -2.497 RESID 20 (I): CB 38.758 38.758 38.008 0.750 RESID 20 (I): H 8.106 8.106 8.050 0.056 RESID 21 (S): N 119.846 119.846 114.671 5.175 RESID 21 (S): HA 4.529 4.529 4.359 0.170 RESID 21 (S): CA 58.165 58.165 59.461 -1.296 RESID 21 (S): CB 64.052 64.052 63.277 0.775 RESID 21 (S): H 8.313 8.313 7.751 0.562 N HA C CA CB H RESID 3 (E): 4.282 0.270 ----- -2.278 -0.495 -0.222 RESID 4 (D): 0.335 0.110 ----- -2.853 -0.932 0.641 RESID 5 (V): 0.804 0.111 ----- -2.241 0.502 0.423 RESID 6 (K): 3.107 0.483 ----- -1.883 0.720 -0.143 RESID 7 (K): 0.314 0.159 ----- -1.512 -0.087 0.485 RESID 8 (W): 2.664 0.108 ----- -0.090 0.126 0.538 RESID 9 (R): -0.609 0.961 ----- -1.648 0.894 0.274 RESID 10 (E): 2.198 0.159 ----- -1.334 -0.250 0.370 RESID 11 (E): -1.106 0.172 ----- -1.857 -0.819 0.599 RESID 12 (R): 2.268 -0.073 ----- -1.742 -0.365 -0.456 RESID 13 (K): 0.423 -0.091 ----- -1.567 0.584 -0.080 RESID 14 (K): 1.436 0.314 ----- -1.544 0.402 0.145 RESID 15 (M): 0.716 0.170 ----- -1.558 0.595 0.616 RESID 16 (W): 2.669 0.139 ----- -0.968 0.549 0.406 RESID 17 (L): 0.029 0.891 ----- -1.584 1.193 0.271 RESID 18 (L): 4.164 0.320 ----- -1.478 1.163 -0.027 RESID 19 (K): 1.764 0.210 ----- -2.783 0.228 0.791 RESID 20 (I): 2.251 0.169 ----- -2.497 0.750 0.056 RESID 21 (S): 5.175 0.170 ----- -1.296 0.775 0.562 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 20 Average Difference: -1.747 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 20 Average Difference: -0.254 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 20 Average Difference: 1.760 +/- 0.648 ppm DATA CS_STAT_INFO CB RMS: 0.717 ppm Count: 20 Average Difference: -0.214 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 20 Average Difference: -0.283 +/- 0.334 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 120.713 2.984 RESID 2 (D): HA 4.722 4.722 4.465 0.257 RESID 2 (D): CA 54.380 54.380 56.754 -2.374 RESID 2 (D): CB 39.630 39.630 40.965 -1.335 RESID 2 (D): H 9.068 9.068 8.618 0.450 RESID 3 (E): N 121.627 121.627 118.308 3.319 RESID 3 (E): HA 4.290 4.290 3.989 0.301 RESID 3 (E): CA 56.999 56.999 59.472 -2.473 RESID 3 (E): CB 28.860 28.860 29.402 -0.542 RESID 3 (E): H 8.633 8.633 8.778 -0.145 RESID 4 (D): N 120.616 120.616 119.662 0.954 RESID 4 (D): HA 4.601 4.601 4.471 0.130 RESID 4 (D): CA 54.605 54.605 57.341 -2.736 RESID 4 (D): CB 39.560 39.560 40.748 -1.188 RESID 4 (D): H 8.375 8.375 7.684 0.691 RESID 5 (V): N 121.216 121.216 120.633 0.583 RESID 5 (V): HA 3.957 3.957 3.872 0.085 RESID 5 (V): CA 64.231 64.231 66.098 -1.867 RESID 5 (V): CB 32.179 32.179 31.238 0.941 RESID 5 (V): H 7.989 7.989 7.846 0.143 RESID 6 (K): N 122.494 122.494 119.177 3.317 RESID 6 (K): HA 4.150 4.150 3.724 0.426 RESID 6 (K): CA 58.324 58.324 59.987 -1.663 RESID 6 (K): CB 32.511 32.511 31.831 0.680 RESID 6 (K): H 8.217 8.217 8.422 -0.205 RESID 7 (K): N 120.527 120.527 120.144 0.383 RESID 7 (K): HA 4.198 4.198 4.037 0.161 RESID 7 (K): CA 57.949 57.949 59.395 -1.446 RESID 7 (K): CB 32.482 32.482 32.578 -0.096 RESID 7 (K): H 8.073 8.073 7.568 0.505 RESID 8 (W): N 121.042 121.042 118.387 2.655 RESID 8 (W): HA 4.576 4.576 4.468 0.108 RESID 8 (W): CA 59.006 59.006 59.149 -0.143 RESID 8 (W): CB 29.186 29.186 29.021 0.165 RESID 8 (W): H 8.116 8.116 7.771 0.345 RESID 9 (R): N 120.468 120.468 121.032 -0.564 RESID 9 (R): HA 3.995 3.995 3.038 0.957 RESID 9 (R): CA 58.227 58.227 59.851 -1.624 RESID 9 (R): CB 30.465 30.465 29.570 0.895 RESID 9 (R): H 8.276 8.276 7.956 0.320 RESID 10 (E): N 119.884 119.884 117.416 2.468 RESID 10 (E): HA 4.188 4.188 4.054 0.134 RESID 10 (E): CA 57.614 57.614 58.857 -1.243 RESID 10 (E): CB 28.739 28.739 28.986 -0.247 RESID 10 (E): H 8.146 8.146 7.697 0.449 RESID 11 (E): N 120.522 120.522 121.733 -1.211 RESID 11 (E): HA 4.226 4.226 3.999 0.227 RESID 11 (E): CA 57.264 57.264 59.516 -2.252 RESID 11 (E): CB 28.694 28.694 29.597 -0.903 RESID 11 (E): H 8.282 8.282 7.745 0.537 RESID 12 (R): N 120.668 120.668 118.559 2.109 RESID 12 (R): HA 4.136 4.136 4.193 -0.057 RESID 12 (R): CA 57.344 57.344 59.243 -1.899 RESID 12 (R): CB 30.059 30.059 30.456 -0.397 RESID 12 (R): H 8.143 8.143 8.522 -0.379 RESID 13 (K): N 120.832 120.832 120.183 0.649 RESID 13 (K): HA 4.177 4.177 4.337 -0.160 RESID 13 (K): CA 57.675 57.675 58.588 -0.913 RESID 13 (K): CB 32.698 32.698 31.963 0.735 RESID 13 (K): H 8.006 8.006 7.803 0.203 RESID 14 (K): N 120.485 120.485 119.898 0.587 RESID 14 (K): HA 4.133 4.133 3.812 0.321 RESID 14 (K): CA 57.511 57.511 59.238 -1.727 RESID 14 (K): CB 32.520 32.520 32.151 0.369 RESID 14 (K): H 8.089 8.089 8.331 -0.242 RESID 15 (M): N 119.482 119.482 118.514 0.968 RESID 15 (M): HA 4.353 4.353 4.175 0.178 RESID 15 (M): CA 56.597 56.597 58.147 -1.550 RESID 15 (M): CB 32.425 32.425 31.819 0.606 RESID 15 (M): H 8.142 8.142 7.718 0.424 RESID 16 (W): N 121.322 121.322 118.682 2.640 RESID 16 (W): HA 4.643 4.643 4.483 0.160 RESID 16 (W): CA 58.091 58.091 59.061 -0.970 RESID 16 (W): CB 29.190 29.190 28.658 0.532 RESID 16 (W): H 8.064 8.064 7.583 0.481 RESID 17 (L): N 121.814 121.814 121.644 0.170 RESID 17 (L): HA 4.215 4.215 3.205 1.010 RESID 17 (L): CA 55.760 55.760 57.392 -1.632 RESID 17 (L): CB 42.366 42.366 41.156 1.210 RESID 17 (L): H 7.959 7.959 7.513 0.446 RESID 18 (L): N 121.349 121.349 117.814 3.535 RESID 18 (L): HA 4.291 4.291 4.222 0.069 RESID 18 (L): CA 55.494 55.494 56.786 -1.292 RESID 18 (L): CB 42.346 42.346 41.244 1.102 RESID 18 (L): H 7.895 7.895 8.183 -0.288 RESID 19 (K): N 121.682 121.682 120.460 1.222 RESID 19 (K): HA 4.312 4.312 4.097 0.215 RESID 19 (K): CA 56.498 56.498 58.873 -2.374 RESID 19 (K): CB 32.762 32.762 31.932 0.830 RESID 19 (K): H 8.094 8.094 7.427 0.667 RESID 20 (I): N 121.470 121.470 119.710 1.760 RESID 20 (I): HA 4.232 4.232 3.930 0.302 RESID 20 (I): CA 61.181 61.181 63.669 -2.488 RESID 20 (I): CB 38.758 38.758 38.423 0.335 RESID 20 (I): H 8.106 8.106 7.597 0.509 RESID 21 (S): N 119.846 119.846 114.263 5.583 RESID 21 (S): HA 4.529 4.529 4.289 0.240 RESID 21 (S): CA 58.165 58.165 59.806 -1.641 RESID 21 (S): CB 64.052 64.052 63.648 0.404 RESID 21 (S): H 8.313 8.313 7.753 0.560 N HA C CA CB H RESID 3 (E): 3.319 0.301 ----- -2.473 -0.542 -0.145 RESID 4 (D): 0.954 0.130 ----- -2.736 -1.188 0.691 RESID 5 (V): 0.583 0.085 ----- -1.867 0.941 0.143 RESID 6 (K): 3.317 0.426 ----- -1.663 0.680 -0.205 RESID 7 (K): 0.383 0.161 ----- -1.446 -0.096 0.505 RESID 8 (W): 2.655 0.108 ----- -0.143 0.165 0.345 RESID 9 (R): -0.564 0.957 ----- -1.624 0.895 0.320 RESID 10 (E): 2.468 0.134 ----- -1.243 -0.247 0.449 RESID 11 (E): -1.211 0.227 ----- -2.252 -0.903 0.537 RESID 12 (R): 2.109 -0.057 ----- -1.899 -0.397 -0.379 RESID 13 (K): 0.649 -0.160 ----- -0.913 0.735 0.203 RESID 14 (K): 0.587 0.321 ----- -1.727 0.369 -0.242 RESID 15 (M): 0.968 0.178 ----- -1.550 0.606 0.424 RESID 16 (W): 2.640 0.160 ----- -0.970 0.532 0.481 RESID 17 (L): 0.170 1.010 ----- -1.632 1.210 0.446 RESID 18 (L): 3.535 0.069 ----- -1.292 1.102 -0.288 RESID 19 (K): 1.222 0.215 ----- -2.374 0.830 0.667 RESID 20 (I): 1.760 0.302 ----- -2.488 0.335 0.509 RESID 21 (S): 5.583 0.240 ----- -1.641 0.404 0.560 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 20 Average Difference: -1.706 +/- 1.630 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 20 Average Difference: -0.253 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.823 ppm Count: 20 Average Difference: 1.715 +/- 0.633 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 20 Average Difference: -0.205 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 20 Average Difference: -0.274 +/- 0.339 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 122.062 1.635 RESID 2 (D): HA 4.722 4.722 4.315 0.407 RESID 2 (D): CA 54.380 54.380 57.413 -3.033 RESID 2 (D): CB 39.630 39.630 41.046 -1.416 RESID 2 (D): H 9.068 9.068 8.638 0.430 RESID 3 (E): N 121.627 121.627 118.020 3.607 RESID 3 (E): HA 4.290 4.290 4.030 0.260 RESID 3 (E): CA 56.999 56.999 59.533 -2.534 RESID 3 (E): CB 28.860 28.860 29.072 -0.212 RESID 3 (E): H 8.633 8.633 8.942 -0.309 RESID 4 (D): N 120.616 120.616 119.900 0.716 RESID 4 (D): HA 4.601 4.601 4.462 0.139 RESID 4 (D): CA 54.605 54.605 57.361 -2.756 RESID 4 (D): CB 39.560 39.560 40.827 -1.267 RESID 4 (D): H 8.375 8.375 7.755 0.620 RESID 5 (V): N 121.216 121.216 120.677 0.539 RESID 5 (V): HA 3.957 3.957 3.919 0.038 RESID 5 (V): CA 64.231 64.231 65.981 -1.750 RESID 5 (V): CB 32.179 32.179 31.229 0.950 RESID 5 (V): H 7.989 7.989 7.631 0.358 RESID 6 (K): N 122.494 122.494 119.660 2.834 RESID 6 (K): HA 4.150 4.150 3.673 0.477 RESID 6 (K): CA 58.324 58.324 59.968 -1.644 RESID 6 (K): CB 32.511 32.511 32.101 0.410 RESID 6 (K): H 8.217 8.217 8.679 -0.462 RESID 7 (K): N 120.527 120.527 119.582 0.945 RESID 7 (K): HA 4.198 4.198 4.095 0.103 RESID 7 (K): CA 57.949 57.949 59.405 -1.456 RESID 7 (K): CB 32.482 32.482 32.578 -0.096 RESID 7 (K): H 8.073 8.073 7.685 0.388 RESID 8 (W): N 121.042 121.042 118.679 2.363 RESID 8 (W): HA 4.576 4.576 4.454 0.122 RESID 8 (W): CA 59.006 59.006 59.161 -0.155 RESID 8 (W): CB 29.186 29.186 29.014 0.172 RESID 8 (W): H 8.116 8.116 7.825 0.291 RESID 9 (R): N 120.468 120.468 121.049 -0.581 RESID 9 (R): HA 3.995 3.995 2.974 1.021 RESID 9 (R): CA 58.227 58.227 59.861 -1.634 RESID 9 (R): CB 30.465 30.465 29.571 0.894 RESID 9 (R): H 8.276 8.276 7.970 0.306 RESID 10 (E): N 119.884 119.884 117.188 2.696 RESID 10 (E): HA 4.188 4.188 4.071 0.117 RESID 10 (E): CA 57.614 57.614 58.733 -1.119 RESID 10 (E): CB 28.739 28.739 29.001 -0.262 RESID 10 (E): H 8.146 8.146 7.638 0.508 RESID 11 (E): N 120.522 120.522 121.683 -1.161 RESID 11 (E): HA 4.226 4.226 4.036 0.190 RESID 11 (E): CA 57.264 57.264 59.402 -2.138 RESID 11 (E): CB 28.694 28.694 29.678 -0.984 RESID 11 (E): H 8.282 8.282 7.666 0.616 RESID 12 (R): N 120.668 120.668 118.364 2.304 RESID 12 (R): HA 4.136 4.136 4.199 -0.063 RESID 12 (R): CA 57.344 57.344 59.002 -1.658 RESID 12 (R): CB 30.059 30.059 30.482 -0.423 RESID 12 (R): H 8.143 8.143 8.606 -0.463 RESID 13 (K): N 120.832 120.832 120.765 0.067 RESID 13 (K): HA 4.177 4.177 4.330 -0.153 RESID 13 (K): CA 57.675 57.675 59.497 -1.822 RESID 13 (K): CB 32.698 32.698 32.074 0.624 RESID 13 (K): H 8.006 8.006 7.940 0.066 RESID 14 (K): N 120.485 120.485 118.877 1.608 RESID 14 (K): HA 4.133 4.133 3.908 0.225 RESID 14 (K): CA 57.511 57.511 58.470 -0.959 RESID 14 (K): CB 32.520 32.520 31.807 0.713 RESID 14 (K): H 8.089 8.089 7.731 0.358 RESID 15 (M): N 119.482 119.482 118.696 0.786 RESID 15 (M): HA 4.353 4.353 4.208 0.145 RESID 15 (M): CA 56.597 56.597 58.170 -1.573 RESID 15 (M): CB 32.425 32.425 31.883 0.542 RESID 15 (M): H 8.142 8.142 7.646 0.496 RESID 16 (W): N 121.322 121.322 118.727 2.595 RESID 16 (W): HA 4.643 4.643 4.472 0.171 RESID 16 (W): CA 58.091 58.091 59.127 -1.036 RESID 16 (W): CB 29.190 29.190 28.589 0.601 RESID 16 (W): H 8.064 8.064 7.989 0.075 RESID 17 (L): N 121.814 121.814 121.432 0.382 RESID 17 (L): HA 4.215 4.215 3.222 0.993 RESID 17 (L): CA 55.760 55.760 57.268 -1.508 RESID 17 (L): CB 42.366 42.366 41.217 1.149 RESID 17 (L): H 7.959 7.959 6.878 1.081 RESID 18 (L): N 121.349 121.349 118.388 2.961 RESID 18 (L): HA 4.291 4.291 4.202 0.089 RESID 18 (L): CA 55.494 55.494 56.965 -1.471 RESID 18 (L): CB 42.346 42.346 41.378 0.968 RESID 18 (L): H 7.895 7.895 8.210 -0.315 RESID 19 (K): N 121.682 121.682 120.232 1.450 RESID 19 (K): HA 4.312 4.312 4.110 0.202 RESID 19 (K): CA 56.498 56.498 59.233 -2.735 RESID 19 (K): CB 32.762 32.762 32.277 0.485 RESID 19 (K): H 8.094 8.094 7.603 0.491 RESID 20 (I): N 121.470 121.470 119.086 2.384 RESID 20 (I): HA 4.232 4.232 3.990 0.242 RESID 20 (I): CA 61.181 61.181 63.116 -1.935 RESID 20 (I): CB 38.758 38.758 38.755 0.003 RESID 20 (I): H 8.106 8.106 7.487 0.619 RESID 21 (S): N 119.846 119.846 114.427 5.419 RESID 21 (S): HA 4.529 4.529 4.344 0.185 RESID 21 (S): CA 58.165 58.165 59.652 -1.487 RESID 21 (S): CB 64.052 64.052 63.762 0.290 RESID 21 (S): H 8.313 8.313 7.816 0.497 N HA C CA CB H RESID 3 (E): 3.607 0.260 ----- -2.534 -0.212 -0.309 RESID 4 (D): 0.716 0.139 ----- -2.756 -1.267 0.620 RESID 5 (V): 0.539 0.038 ----- -1.750 0.950 0.358 RESID 6 (K): 2.834 0.477 ----- -1.644 0.410 -0.462 RESID 7 (K): 0.945 0.103 ----- -1.456 -0.096 0.388 RESID 8 (W): 2.363 0.122 ----- -0.155 0.172 0.291 RESID 9 (R): -0.581 1.021 ----- -1.634 0.894 0.306 RESID 10 (E): 2.696 0.117 ----- -1.119 -0.262 0.508 RESID 11 (E): -1.161 0.190 ----- -2.138 -0.984 0.616 RESID 12 (R): 2.304 -0.063 ----- -1.658 -0.423 -0.463 RESID 13 (K): 0.067 -0.153 ----- -1.822 0.624 0.066 RESID 14 (K): 1.608 0.225 ----- -0.959 0.713 0.358 RESID 15 (M): 0.786 0.145 ----- -1.573 0.542 0.496 RESID 16 (W): 2.595 0.171 ----- -1.036 0.601 0.075 RESID 17 (L): 0.382 0.993 ----- -1.508 1.149 1.081 RESID 18 (L): 2.961 0.089 ----- -1.471 0.968 -0.315 RESID 19 (K): 1.450 0.202 ----- -2.735 0.485 0.491 RESID 20 (I): 2.384 0.242 ----- -1.935 0.003 0.619 RESID 21 (S): 5.419 0.185 ----- -1.487 0.290 0.497 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 20 Average Difference: -1.677 +/- 1.539 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 20 Average Difference: -0.246 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.844 ppm Count: 20 Average Difference: 1.720 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 20 Average Difference: -0.157 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 20 Average Difference: -0.282 +/- 0.405 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.697 123.697 121.725 1.972 RESID 2 (D): HA 4.722 4.722 4.320 0.402 RESID 2 (D): CA 54.380 54.380 57.206 -2.826 RESID 2 (D): CB 39.630 39.630 40.978 -1.348 RESID 2 (D): H 9.068 9.068 8.619 0.449 RESID 3 (E): N 121.627 121.627 117.344 4.283 RESID 3 (E): HA 4.290 4.290 3.933 0.357 RESID 3 (E): CA 56.999 56.999 59.278 -2.279 RESID 3 (E): CB 28.860 28.860 29.387 -0.527 RESID 3 (E): H 8.633 8.633 8.796 -0.163 RESID 4 (D): N 120.616 120.616 120.211 0.405 RESID 4 (D): HA 4.601 4.601 4.496 0.105 RESID 4 (D): CA 54.605 54.605 57.574 -2.969 RESID 4 (D): CB 39.560 39.560 40.630 -1.070 RESID 4 (D): H 8.375 8.375 7.776 0.599 RESID 5 (V): N 121.216 121.216 120.385 0.831 RESID 5 (V): HA 3.957 3.957 3.891 0.066 RESID 5 (V): CA 64.231 64.231 66.698 -2.467 RESID 5 (V): CB 32.179 32.179 31.745 0.433 RESID 5 (V): H 7.989 7.989 7.556 0.433 RESID 6 (K): N 122.494 122.494 119.566 2.928 RESID 6 (K): HA 4.150 4.150 3.628 0.522 RESID 6 (K): CA 58.324 58.324 59.829 -1.505 RESID 6 (K): CB 32.511 32.511 32.078 0.433 RESID 6 (K): H 8.217 8.217 8.578 -0.361 RESID 7 (K): N 120.527 120.527 119.704 0.823 RESID 7 (K): HA 4.198 4.198 4.036 0.162 RESID 7 (K): CA 57.949 57.949 59.510 -1.560 RESID 7 (K): CB 32.482 32.482 32.436 0.046 RESID 7 (K): H 8.073 8.073 7.559 0.514 RESID 8 (W): N 121.042 121.042 118.405 2.637 RESID 8 (W): HA 4.576 4.576 4.437 0.139 RESID 8 (W): CA 59.006 59.006 59.354 -0.348 RESID 8 (W): CB 29.186 29.186 28.845 0.341 RESID 8 (W): H 8.116 8.116 7.756 0.360 RESID 9 (R): N 120.468 120.468 121.121 -0.653 RESID 9 (R): HA 3.995 3.995 3.119 0.876 RESID 9 (R): CA 58.227 58.227 59.792 -1.565 RESID 9 (R): CB 30.465 30.465 29.579 0.886 RESID 9 (R): H 8.276 8.276 7.887 0.389 RESID 10 (E): N 119.884 119.884 117.770 2.114 RESID 10 (E): HA 4.188 4.188 4.062 0.126 RESID 10 (E): CA 57.614 57.614 58.899 -1.285 RESID 10 (E): CB 28.739 28.739 29.020 -0.281 RESID 10 (E): H 8.146 8.146 8.216 -0.070 RESID 11 (E): N 120.522 120.522 121.684 -1.162 RESID 11 (E): HA 4.226 4.226 4.019 0.207 RESID 11 (E): CA 57.264 57.264 59.462 -2.198 RESID 11 (E): CB 28.694 28.694 29.654 -0.960 RESID 11 (E): H 8.282 8.282 7.924 0.358 RESID 12 (R): N 120.668 120.668 118.400 2.268 RESID 12 (R): HA 4.136 4.136 4.179 -0.043 RESID 12 (R): CA 57.344 57.344 59.106 -1.762 RESID 12 (R): CB 30.059 30.059 30.470 -0.411 RESID 12 (R): H 8.143 8.143 8.562 -0.419 RESID 13 (K): N 120.832 120.832 120.677 0.155 RESID 13 (K): HA 4.177 4.177 4.375 -0.198 RESID 13 (K): CA 57.675 57.675 59.370 -1.695 RESID 13 (K): CB 32.698 32.698 32.084 0.614 RESID 13 (K): H 8.006 8.006 8.006 -0.000 RESID 14 (K): N 120.485 120.485 119.292 1.193 RESID 14 (K): HA 4.133 4.133 3.858 0.275 RESID 14 (K): CA 57.511 57.511 58.372 -0.861 RESID 14 (K): CB 32.520 32.520 31.924 0.596 RESID 14 (K): H 8.089 8.089 7.998 0.091 RESID 15 (M): N 119.482 119.482 118.826 0.656 RESID 15 (M): HA 4.353 4.353 4.201 0.152 RESID 15 (M): CA 56.597 56.597 58.036 -1.439 RESID 15 (M): CB 32.425 32.425 31.816 0.609 RESID 15 (M): H 8.142 8.142 7.817 0.325 RESID 16 (W): N 121.322 121.322 118.765 2.557 RESID 16 (W): HA 4.643 4.643 4.457 0.186 RESID 16 (W): CA 58.091 58.091 59.285 -1.194 RESID 16 (W): CB 29.190 29.190 28.351 0.839 RESID 16 (W): H 8.064 8.064 7.974 0.090 RESID 17 (L): N 121.814 121.814 121.691 0.123 RESID 17 (L): HA 4.215 4.215 3.276 0.939 RESID 17 (L): CA 55.760 55.760 57.318 -1.558 RESID 17 (L): CB 42.366 42.366 41.212 1.154 RESID 17 (L): H 7.959 7.959 6.806 1.153 RESID 18 (L): N 121.349 121.349 118.046 3.303 RESID 18 (L): HA 4.291 4.291 3.845 0.446 RESID 18 (L): CA 55.494 55.494 57.504 -2.010 RESID 18 (L): CB 42.346 42.346 41.271 1.075 RESID 18 (L): H 7.895 7.895 8.184 -0.289 RESID 19 (K): N 121.682 121.682 119.933 1.749 RESID 19 (K): HA 4.312 4.312 4.083 0.229 RESID 19 (K): CA 56.498 56.498 59.397 -2.899 RESID 19 (K): CB 32.762 32.762 32.502 0.260 RESID 19 (K): H 8.094 8.094 7.427 0.667 RESID 20 (I): N 121.470 121.470 119.159 2.311 RESID 20 (I): HA 4.232 4.232 4.104 0.128 RESID 20 (I): CA 61.181 61.181 63.474 -2.293 RESID 20 (I): CB 38.758 38.758 38.165 0.593 RESID 20 (I): H 8.106 8.106 8.369 -0.263 RESID 21 (S): N 119.846 119.846 114.600 5.246 RESID 21 (S): HA 4.529 4.529 4.459 0.070 RESID 21 (S): CA 58.165 58.165 58.382 -0.217 RESID 21 (S): CB 64.052 64.052 63.306 0.747 RESID 21 (S): H 8.313 8.313 7.774 0.539 N HA C CA CB H RESID 3 (E): 4.283 0.357 ----- -2.279 -0.527 -0.163 RESID 4 (D): 0.405 0.105 ----- -2.969 -1.070 0.599 RESID 5 (V): 0.831 0.066 ----- -2.467 0.433 0.433 RESID 6 (K): 2.928 0.522 ----- -1.505 0.433 -0.361 RESID 7 (K): 0.823 0.162 ----- -1.560 0.046 0.514 RESID 8 (W): 2.637 0.139 ----- -0.348 0.341 0.360 RESID 9 (R): -0.653 0.876 ----- -1.565 0.886 0.389 RESID 10 (E): 2.114 0.126 ----- -1.285 -0.281 -0.070 RESID 11 (E): -1.162 0.207 ----- -2.198 -0.960 0.358 RESID 12 (R): 2.268 -0.043 ----- -1.762 -0.411 -0.419 RESID 13 (K): 0.155 -0.198 ----- -1.695 0.614 -0.000 RESID 14 (K): 1.193 0.275 ----- -0.861 0.596 0.091 RESID 15 (M): 0.656 0.152 ----- -1.439 0.609 0.325 RESID 16 (W): 2.557 0.186 ----- -1.194 0.839 0.090 RESID 17 (L): 0.123 0.939 ----- -1.558 1.154 1.153 RESID 18 (L): 3.303 0.446 ----- -2.010 1.075 -0.289 RESID 19 (K): 1.749 0.229 ----- -2.899 0.260 0.667 RESID 20 (I): 2.311 0.128 ----- -2.293 0.593 -0.263 RESID 21 (S): 5.246 0.070 ----- -0.217 0.747 0.539 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 20 Average Difference: -1.687 +/- 1.606 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 20 Average Difference: -0.257 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.900 ppm Count: 20 Average Difference: 1.746 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 20 Average Difference: -0.201 +/- 0.731 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 20 Average Difference: -0.220 +/- 0.406 ppm