For BMRB entry 25424: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.802 1.136 RESID 2 (C): H 9.170 9.170 7.717 1.453 RESID 3 (T): HA 4.383 4.383 4.380 0.003 RESID 3 (T): H 9.174 9.174 7.711 1.463 RESID 4 (C): H 9.317 9.317 8.713 0.604 RESID 5 (R): HA 4.626 4.626 4.690 -0.064 RESID 5 (R): H 9.553 9.553 7.901 1.652 RESID 6 (R): HA 4.013 4.013 4.376 -0.363 RESID 6 (R): H 8.844 8.844 8.561 0.283 RESID 7 (A): HA 4.165 4.165 4.479 -0.314 RESID 7 (A): H 7.571 7.571 8.330 -0.759 RESID 8 (W): HA 4.597 4.597 4.529 0.068 RESID 8 (W): H 8.607 8.607 8.752 -0.145 RESID 9 (I): HA 4.371 4.371 4.430 -0.059 RESID 9 (I): H 7.162 7.162 7.585 -0.423 RESID 10 (C): HA 4.784 4.784 4.604 0.180 RESID 10 (C): H 8.576 8.576 8.040 0.536 RESID 11 (R): HA 4.310 4.310 4.022 0.288 RESID 11 (R): H 8.032 8.032 8.653 -0.621 RESID 12 (W): HA 4.315 4.315 4.753 -0.438 RESID 12 (W): H 8.676 8.676 7.883 0.793 RESID 13 (G): H 8.348 8.348 8.505 -0.157 RESID 14 (E): HA 4.709 4.709 4.515 0.194 RESID 14 (E): H 7.908 7.908 8.003 -0.095 RESID 15 (R): HA 4.673 4.673 4.723 -0.050 RESID 15 (R): H 9.226 9.226 8.567 0.659 RESID 16 (H): HA 5.263 5.263 4.520 0.743 RESID 16 (H): H 9.458 9.458 8.817 0.641 RESID 17 (S): HA 4.610 4.610 4.243 0.367 RESID 17 (S): H 8.861 8.861 8.122 0.739 RESID 18 (G): H 7.157 7.157 6.394 0.763 RESID 19 (K): H 8.418 8.418 8.120 0.298 RESID 23 (Q): HA 4.586 4.586 4.452 0.134 RESID 23 (Q): H 8.372 8.372 8.341 0.031 RESID 25 (G): H 8.619 8.619 8.848 -0.229 RESID 26 (S): HA 4.420 4.420 4.170 0.250 RESID 26 (S): H 8.733 8.733 8.003 0.730 RESID 27 (T): HA 3.730 3.730 4.110 -0.380 RESID 27 (T): H 7.909 7.909 7.374 0.535 RESID 28 (Y): HA 4.720 4.720 4.212 0.508 RESID 28 (Y): H 8.213 8.213 7.808 0.405 RESID 29 (R): H 6.694 6.694 8.192 -1.498 RESID 30 (L): HA 4.643 4.643 4.253 0.390 RESID 30 (L): H 8.720 8.720 8.416 0.304 RESID 31 (C): HA 5.482 5.482 4.729 0.753 RESID 31 (C): H 8.772 8.772 8.345 0.427 RESID 32 (C): HA 5.476 5.476 4.858 0.618 RESID 32 (C): H 9.400 9.400 9.116 0.284 RESID 33 (R): HA 4.514 4.514 4.713 -0.199 RESID 33 (R): H 8.718 8.718 8.734 -0.016 N HA C CA CB H RESID 3 (T): ----- 0.003 ----- ----- ----- 1.463 RESID 4 (C): ----- ----- ----- ----- ----- 0.604 RESID 5 (R): ----- -0.064 ----- ----- ----- 1.652 RESID 6 (R): ----- -0.363 ----- ----- ----- 0.283 RESID 7 (A): ----- -0.314 ----- ----- ----- -0.759 RESID 8 (W): ----- 0.068 ----- ----- ----- -0.145 RESID 9 (I): ----- -0.059 ----- ----- ----- -0.423 RESID 10 (C): ----- 0.180 ----- ----- ----- 0.536 RESID 11 (R): ----- 0.288 ----- ----- ----- -0.621 RESID 12 (W): ----- -0.438 ----- ----- ----- 0.793 RESID 13 (G): ----- ----- ----- ----- ----- -0.157 RESID 14 (E): ----- 0.194 ----- ----- ----- -0.095 RESID 15 (R): ----- -0.050 ----- ----- ----- 0.659 RESID 16 (H): ----- 0.743 ----- ----- ----- 0.641 RESID 17 (S): ----- 0.367 ----- ----- ----- 0.739 RESID 18 (G): ----- ----- ----- ----- ----- 0.763 RESID 19 (K): ----- ----- ----- ----- ----- 0.298 RESID 23 (Q): ----- 0.134 ----- ----- ----- 0.031 RESID 25 (G): ----- ----- ----- ----- ----- -0.229 RESID 26 (S): ----- 0.250 ----- ----- ----- 0.730 RESID 27 (T): ----- -0.380 ----- ----- ----- 0.535 RESID 28 (Y): ----- 0.508 ----- ----- ----- 0.405 RESID 29 (R): ----- ----- ----- ----- ----- -1.498 RESID 30 (L): ----- 0.390 ----- ----- ----- 0.304 RESID 31 (C): ----- 0.753 ----- ----- ----- 0.427 RESID 32 (C): ----- 0.618 ----- ----- ----- 0.284 RESID 33 (R): ----- -0.199 ----- ----- ----- -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 22 Average Difference: -0.171 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 28 Average Difference: -0.309 +/- 0.682 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.725 1.213 RESID 2 (C): H 9.170 9.170 8.335 0.835 RESID 3 (T): HA 4.383 4.383 4.440 -0.057 RESID 3 (T): H 9.174 9.174 7.858 1.316 RESID 4 (C): H 9.317 9.317 8.645 0.672 RESID 5 (R): HA 4.626 4.626 4.600 0.026 RESID 5 (R): H 9.553 9.553 8.166 1.387 RESID 6 (R): HA 4.013 4.013 4.363 -0.350 RESID 6 (R): H 8.844 8.844 8.543 0.301 RESID 7 (A): HA 4.165 4.165 4.334 -0.169 RESID 7 (A): H 7.571 7.571 8.435 -0.864 RESID 8 (W): HA 4.597 4.597 4.531 0.066 RESID 8 (W): H 8.607 8.607 8.615 -0.008 RESID 9 (I): HA 4.371 4.371 4.413 -0.042 RESID 9 (I): H 7.162 7.162 7.479 -0.317 RESID 10 (C): HA 4.784 4.784 4.684 0.100 RESID 10 (C): H 8.576 8.576 8.214 0.362 RESID 11 (R): HA 4.310 4.310 4.118 0.192 RESID 11 (R): H 8.032 8.032 8.488 -0.456 RESID 12 (W): HA 4.315 4.315 4.657 -0.342 RESID 12 (W): H 8.676 8.676 7.919 0.757 RESID 13 (G): H 8.348 8.348 8.581 -0.233 RESID 14 (E): HA 4.709 4.709 4.580 0.129 RESID 14 (E): H 7.908 7.908 7.876 0.032 RESID 15 (R): HA 4.673 4.673 4.730 -0.057 RESID 15 (R): H 9.226 9.226 9.025 0.201 RESID 16 (H): HA 5.263 5.263 4.980 0.283 RESID 16 (H): H 9.458 9.458 8.546 0.912 RESID 17 (S): HA 4.610 4.610 4.162 0.448 RESID 17 (S): H 8.861 8.861 8.677 0.184 RESID 18 (G): H 7.157 7.157 7.606 -0.449 RESID 19 (K): H 8.418 8.418 8.173 0.245 RESID 23 (Q): HA 4.586 4.586 4.158 0.428 RESID 23 (Q): H 8.372 8.372 8.290 0.082 RESID 25 (G): H 8.619 8.619 7.659 0.960 RESID 26 (S): HA 4.420 4.420 4.176 0.244 RESID 26 (S): H 8.733 8.733 8.504 0.229 RESID 27 (T): HA 3.730 3.730 4.171 -0.441 RESID 27 (T): H 7.909 7.909 7.014 0.895 RESID 28 (Y): HA 4.720 4.720 4.184 0.536 RESID 28 (Y): H 8.213 8.213 7.777 0.436 RESID 29 (R): H 6.694 6.694 8.382 -1.688 RESID 30 (L): HA 4.643 4.643 4.172 0.471 RESID 30 (L): H 8.720 8.720 8.605 0.115 RESID 31 (C): HA 5.482 5.482 5.158 0.324 RESID 31 (C): H 8.772 8.772 8.210 0.562 RESID 32 (C): HA 5.476 5.476 4.785 0.691 RESID 32 (C): H 9.400 9.400 8.672 0.728 RESID 33 (R): HA 4.514 4.514 4.630 -0.116 RESID 33 (R): H 8.718 8.718 8.741 -0.023 N HA C CA CB H RESID 3 (T): ----- -0.057 ----- ----- ----- 1.316 RESID 4 (C): ----- ----- ----- ----- ----- 0.672 RESID 5 (R): ----- 0.026 ----- ----- ----- 1.387 RESID 6 (R): ----- -0.350 ----- ----- ----- 0.301 RESID 7 (A): ----- -0.169 ----- ----- ----- -0.864 RESID 8 (W): ----- 0.066 ----- ----- ----- -0.008 RESID 9 (I): ----- -0.042 ----- ----- ----- -0.317 RESID 10 (C): ----- 0.100 ----- ----- ----- 0.362 RESID 11 (R): ----- 0.192 ----- ----- ----- -0.456 RESID 12 (W): ----- -0.342 ----- ----- ----- 0.757 RESID 13 (G): ----- ----- ----- ----- ----- -0.233 RESID 14 (E): ----- 0.129 ----- ----- ----- 0.032 RESID 15 (R): ----- -0.057 ----- ----- ----- 0.201 RESID 16 (H): ----- 0.283 ----- ----- ----- 0.912 RESID 17 (S): ----- 0.448 ----- ----- ----- 0.184 RESID 18 (G): ----- ----- ----- ----- ----- -0.449 RESID 19 (K): ----- ----- ----- ----- ----- 0.245 RESID 23 (Q): ----- 0.428 ----- ----- ----- 0.082 RESID 25 (G): ----- ----- ----- ----- ----- 0.960 RESID 26 (S): ----- 0.244 ----- ----- ----- 0.229 RESID 27 (T): ----- -0.441 ----- ----- ----- 0.895 RESID 28 (Y): ----- 0.536 ----- ----- ----- 0.436 RESID 29 (R): ----- ----- ----- ----- ----- -1.688 RESID 30 (L): ----- 0.471 ----- ----- ----- 0.115 RESID 31 (C): ----- 0.324 ----- ----- ----- 0.562 RESID 32 (C): ----- 0.691 ----- ----- ----- 0.728 RESID 33 (R): ----- -0.116 ----- ----- ----- -0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 22 Average Difference: -0.163 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 28 Average Difference: -0.256 +/- 0.659 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.092 1.846 RESID 2 (C): H 9.170 9.170 9.019 0.151 RESID 3 (T): HA 4.383 4.383 4.104 0.279 RESID 3 (T): H 9.174 9.174 7.597 1.577 RESID 4 (C): H 9.317 9.317 8.846 0.471 RESID 5 (R): HA 4.626 4.626 4.659 -0.033 RESID 5 (R): H 9.553 9.553 8.324 1.229 RESID 6 (R): HA 4.013 4.013 4.889 -0.876 RESID 6 (R): H 8.844 8.844 8.765 0.079 RESID 7 (A): HA 4.165 4.165 4.518 -0.353 RESID 7 (A): H 7.571 7.571 8.327 -0.756 RESID 8 (W): HA 4.597 4.597 4.667 -0.070 RESID 8 (W): H 8.607 8.607 8.571 0.036 RESID 9 (I): HA 4.371 4.371 4.419 -0.048 RESID 9 (I): H 7.162 7.162 7.301 -0.139 RESID 10 (C): HA 4.784 4.784 4.672 0.112 RESID 10 (C): H 8.576 8.576 8.005 0.571 RESID 11 (R): HA 4.310 4.310 4.084 0.226 RESID 11 (R): H 8.032 8.032 8.720 -0.688 RESID 12 (W): HA 4.315 4.315 4.676 -0.361 RESID 12 (W): H 8.676 8.676 7.774 0.902 RESID 13 (G): H 8.348 8.348 8.786 -0.438 RESID 14 (E): HA 4.709 4.709 4.337 0.372 RESID 14 (E): H 7.908 7.908 8.034 -0.126 RESID 15 (R): HA 4.673 4.673 4.611 0.062 RESID 15 (R): H 9.226 9.226 8.399 0.827 RESID 16 (H): HA 5.263 5.263 4.687 0.576 RESID 16 (H): H 9.458 9.458 8.632 0.826 RESID 17 (S): HA 4.610 4.610 4.386 0.224 RESID 17 (S): H 8.861 8.861 8.564 0.297 RESID 18 (G): H 7.157 7.157 7.375 -0.218 RESID 19 (K): H 8.418 8.418 8.440 -0.022 RESID 23 (Q): HA 4.586 4.586 4.319 0.267 RESID 23 (Q): H 8.372 8.372 8.453 -0.081 RESID 25 (G): H 8.619 8.619 7.949 0.670 RESID 26 (S): HA 4.420 4.420 4.306 0.114 RESID 26 (S): H 8.733 8.733 8.480 0.253 RESID 27 (T): HA 3.730 3.730 4.692 -0.962 RESID 27 (T): H 7.909 7.909 8.068 -0.159 RESID 28 (Y): HA 4.720 4.720 4.389 0.331 RESID 28 (Y): H 8.213 8.213 7.864 0.349 RESID 29 (R): H 6.694 6.694 8.199 -1.505 RESID 30 (L): HA 4.643 4.643 4.339 0.304 RESID 30 (L): H 8.720 8.720 7.631 1.089 RESID 31 (C): HA 5.482 5.482 5.163 0.319 RESID 31 (C): H 8.772 8.772 8.256 0.516 RESID 32 (C): HA 5.476 5.476 4.878 0.598 RESID 32 (C): H 9.400 9.400 8.922 0.478 RESID 33 (R): HA 4.514 4.514 4.510 0.004 RESID 33 (R): H 8.718 8.718 8.642 0.076 N HA C CA CB H RESID 3 (T): ----- 0.279 ----- ----- ----- 1.577 RESID 4 (C): ----- ----- ----- ----- ----- 0.471 RESID 5 (R): ----- -0.033 ----- ----- ----- 1.229 RESID 6 (R): ----- -0.876 ----- ----- ----- 0.079 RESID 7 (A): ----- -0.353 ----- ----- ----- -0.756 RESID 8 (W): ----- -0.070 ----- ----- ----- 0.036 RESID 9 (I): ----- -0.048 ----- ----- ----- -0.139 RESID 10 (C): ----- 0.112 ----- ----- ----- 0.571 RESID 11 (R): ----- 0.226 ----- ----- ----- -0.688 RESID 12 (W): ----- -0.361 ----- ----- ----- 0.902 RESID 13 (G): ----- ----- ----- ----- ----- -0.438 RESID 14 (E): ----- 0.372 ----- ----- ----- -0.126 RESID 15 (R): ----- 0.062 ----- ----- ----- 0.827 RESID 16 (H): ----- 0.576 ----- ----- ----- 0.826 RESID 17 (S): ----- 0.224 ----- ----- ----- 0.297 RESID 18 (G): ----- ----- ----- ----- ----- -0.218 RESID 19 (K): ----- ----- ----- ----- ----- -0.022 RESID 23 (Q): ----- 0.267 ----- ----- ----- -0.081 RESID 25 (G): ----- ----- ----- ----- ----- 0.670 RESID 26 (S): ----- 0.114 ----- ----- ----- 0.253 RESID 27 (T): ----- -0.962 ----- ----- ----- -0.159 RESID 28 (Y): ----- 0.331 ----- ----- ----- 0.349 RESID 29 (R): ----- ----- ----- ----- ----- -1.505 RESID 30 (L): ----- 0.304 ----- ----- ----- 1.089 RESID 31 (C): ----- 0.319 ----- ----- ----- 0.516 RESID 32 (C): ----- 0.598 ----- ----- ----- 0.478 RESID 33 (R): ----- 0.004 ----- ----- ----- 0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 22 Average Difference: -0.133 +/- 0.551 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 28 Average Difference: -0.224 +/- 0.649 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.673 1.265 RESID 2 (C): H 9.170 9.170 8.983 0.187 RESID 3 (T): HA 4.383 4.383 4.435 -0.052 RESID 3 (T): H 9.174 9.174 7.787 1.387 RESID 4 (C): H 9.317 9.317 8.862 0.455 RESID 5 (R): HA 4.626 4.626 4.620 0.006 RESID 5 (R): H 9.553 9.553 7.954 1.599 RESID 6 (R): HA 4.013 4.013 4.781 -0.768 RESID 6 (R): H 8.844 8.844 8.594 0.250 RESID 7 (A): HA 4.165 4.165 4.110 0.055 RESID 7 (A): H 7.571 7.571 8.480 -0.909 RESID 8 (W): HA 4.597 4.597 4.792 -0.195 RESID 8 (W): H 8.607 8.607 8.536 0.071 RESID 9 (I): HA 4.371 4.371 4.458 -0.087 RESID 9 (I): H 7.162 7.162 7.422 -0.260 RESID 10 (C): HA 4.784 4.784 4.521 0.263 RESID 10 (C): H 8.576 8.576 8.037 0.539 RESID 11 (R): HA 4.310 4.310 4.065 0.245 RESID 11 (R): H 8.032 8.032 8.567 -0.535 RESID 12 (W): HA 4.315 4.315 4.690 -0.375 RESID 12 (W): H 8.676 8.676 7.812 0.864 RESID 13 (G): H 8.348 8.348 8.541 -0.193 RESID 14 (E): HA 4.709 4.709 4.591 0.118 RESID 14 (E): H 7.908 7.908 7.935 -0.027 RESID 15 (R): HA 4.673 4.673 4.205 0.468 RESID 15 (R): H 9.226 9.226 8.171 1.055 RESID 16 (H): HA 5.263 5.263 4.786 0.477 RESID 16 (H): H 9.458 9.458 8.774 0.684 RESID 17 (S): HA 4.610 4.610 4.562 0.048 RESID 17 (S): H 8.861 8.861 8.820 0.041 RESID 18 (G): H 7.157 7.157 8.037 -0.880 RESID 19 (K): H 8.418 8.418 8.290 0.128 RESID 23 (Q): HA 4.586 4.586 4.184 0.402 RESID 23 (Q): H 8.372 8.372 8.063 0.309 RESID 25 (G): H 8.619 8.619 7.816 0.803 RESID 26 (S): HA 4.420 4.420 4.308 0.112 RESID 26 (S): H 8.733 8.733 8.665 0.068 RESID 27 (T): HA 3.730 3.730 4.164 -0.434 RESID 27 (T): H 7.909 7.909 7.895 0.014 RESID 28 (Y): HA 4.720 4.720 4.170 0.550 RESID 28 (Y): H 8.213 8.213 7.856 0.357 RESID 29 (R): H 6.694 6.694 7.959 -1.265 RESID 30 (L): HA 4.643 4.643 4.552 0.091 RESID 30 (L): H 8.720 8.720 7.623 1.097 RESID 31 (C): HA 5.482 5.482 5.140 0.342 RESID 31 (C): H 8.772 8.772 7.711 1.061 RESID 32 (C): HA 5.476 5.476 4.721 0.755 RESID 32 (C): H 9.400 9.400 8.746 0.654 RESID 33 (R): HA 4.514 4.514 4.329 0.185 RESID 33 (R): H 8.718 8.718 8.622 0.096 N HA C CA CB H RESID 3 (T): ----- -0.052 ----- ----- ----- 1.387 RESID 4 (C): ----- ----- ----- ----- ----- 0.455 RESID 5 (R): ----- 0.006 ----- ----- ----- 1.599 RESID 6 (R): ----- -0.768 ----- ----- ----- 0.250 RESID 7 (A): ----- 0.055 ----- ----- ----- -0.909 RESID 8 (W): ----- -0.195 ----- ----- ----- 0.071 RESID 9 (I): ----- -0.087 ----- ----- ----- -0.260 RESID 10 (C): ----- 0.263 ----- ----- ----- 0.539 RESID 11 (R): ----- 0.245 ----- ----- ----- -0.535 RESID 12 (W): ----- -0.375 ----- ----- ----- 0.864 RESID 13 (G): ----- ----- ----- ----- ----- -0.193 RESID 14 (E): ----- 0.118 ----- ----- ----- -0.027 RESID 15 (R): ----- 0.468 ----- ----- ----- 1.055 RESID 16 (H): ----- 0.477 ----- ----- ----- 0.684 RESID 17 (S): ----- 0.048 ----- ----- ----- 0.041 RESID 18 (G): ----- ----- ----- ----- ----- -0.880 RESID 19 (K): ----- ----- ----- ----- ----- 0.128 RESID 23 (Q): ----- 0.402 ----- ----- ----- 0.309 RESID 25 (G): ----- ----- ----- ----- ----- 0.803 RESID 26 (S): ----- 0.112 ----- ----- ----- 0.068 RESID 27 (T): ----- -0.434 ----- ----- ----- 0.014 RESID 28 (Y): ----- 0.550 ----- ----- ----- 0.357 RESID 29 (R): ----- ----- ----- ----- ----- -1.265 RESID 30 (L): ----- 0.091 ----- ----- ----- 1.097 RESID 31 (C): ----- 0.342 ----- ----- ----- 1.061 RESID 32 (C): ----- 0.755 ----- ----- ----- 0.654 RESID 33 (R): ----- 0.185 ----- ----- ----- 0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 22 Average Difference: -0.158 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 28 Average Difference: -0.273 +/- 0.682 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.076 1.862 RESID 2 (C): H 9.170 9.170 8.675 0.495 RESID 3 (T): HA 4.383 4.383 4.175 0.208 RESID 3 (T): H 9.174 9.174 7.645 1.529 RESID 4 (C): H 9.317 9.317 8.752 0.565 RESID 5 (R): HA 4.626 4.626 4.671 -0.045 RESID 5 (R): H 9.553 9.553 7.600 1.953 RESID 6 (R): HA 4.013 4.013 4.839 -0.826 RESID 6 (R): H 8.844 8.844 8.762 0.082 RESID 7 (A): HA 4.165 4.165 4.578 -0.413 RESID 7 (A): H 7.571 7.571 8.178 -0.607 RESID 8 (W): HA 4.597 4.597 4.572 0.025 RESID 8 (W): H 8.607 8.607 8.400 0.207 RESID 9 (I): HA 4.371 4.371 4.479 -0.108 RESID 9 (I): H 7.162 7.162 7.501 -0.339 RESID 10 (C): HA 4.784 4.784 4.549 0.235 RESID 10 (C): H 8.576 8.576 7.962 0.614 RESID 11 (R): HA 4.310 4.310 4.075 0.235 RESID 11 (R): H 8.032 8.032 8.664 -0.632 RESID 12 (W): HA 4.315 4.315 4.695 -0.380 RESID 12 (W): H 8.676 8.676 7.842 0.834 RESID 13 (G): H 8.348 8.348 8.688 -0.340 RESID 14 (E): HA 4.709 4.709 4.764 -0.055 RESID 14 (E): H 7.908 7.908 7.982 -0.074 RESID 15 (R): HA 4.673 4.673 4.737 -0.064 RESID 15 (R): H 9.226 9.226 8.827 0.399 RESID 16 (H): HA 5.263 5.263 4.914 0.349 RESID 16 (H): H 9.458 9.458 8.766 0.692 RESID 17 (S): HA 4.610 4.610 4.391 0.219 RESID 17 (S): H 8.861 8.861 8.837 0.024 RESID 18 (G): H 7.157 7.157 7.954 -0.797 RESID 19 (K): H 8.418 8.418 8.140 0.278 RESID 23 (Q): HA 4.586 4.586 4.396 0.190 RESID 23 (Q): H 8.372 8.372 8.205 0.167 RESID 25 (G): H 8.619 8.619 8.153 0.466 RESID 26 (S): HA 4.420 4.420 4.435 -0.015 RESID 26 (S): H 8.733 8.733 8.361 0.372 RESID 27 (T): HA 3.730 3.730 4.562 -0.832 RESID 27 (T): H 7.909 7.909 8.132 -0.223 RESID 28 (Y): HA 4.720 4.720 4.547 0.173 RESID 28 (Y): H 8.213 8.213 7.866 0.347 RESID 29 (R): H 6.694 6.694 8.129 -1.435 RESID 30 (L): HA 4.643 4.643 4.331 0.312 RESID 30 (L): H 8.720 8.720 8.264 0.456 RESID 31 (C): HA 5.482 5.482 5.383 0.099 RESID 31 (C): H 8.772 8.772 8.425 0.347 RESID 32 (C): HA 5.476 5.476 4.835 0.641 RESID 32 (C): H 9.400 9.400 9.136 0.264 RESID 33 (R): HA 4.514 4.514 4.570 -0.056 RESID 33 (R): H 8.718 8.718 8.593 0.125 N HA C CA CB H RESID 3 (T): ----- 0.208 ----- ----- ----- 1.529 RESID 4 (C): ----- ----- ----- ----- ----- 0.565 RESID 5 (R): ----- -0.045 ----- ----- ----- 1.953 RESID 6 (R): ----- -0.826 ----- ----- ----- 0.082 RESID 7 (A): ----- -0.413 ----- ----- ----- -0.607 RESID 8 (W): ----- 0.025 ----- ----- ----- 0.207 RESID 9 (I): ----- -0.108 ----- ----- ----- -0.339 RESID 10 (C): ----- 0.235 ----- ----- ----- 0.614 RESID 11 (R): ----- 0.235 ----- ----- ----- -0.632 RESID 12 (W): ----- -0.380 ----- ----- ----- 0.834 RESID 13 (G): ----- ----- ----- ----- ----- -0.340 RESID 14 (E): ----- -0.055 ----- ----- ----- -0.074 RESID 15 (R): ----- -0.064 ----- ----- ----- 0.399 RESID 16 (H): ----- 0.349 ----- ----- ----- 0.692 RESID 17 (S): ----- 0.219 ----- ----- ----- 0.024 RESID 18 (G): ----- ----- ----- ----- ----- -0.797 RESID 19 (K): ----- ----- ----- ----- ----- 0.278 RESID 23 (Q): ----- 0.190 ----- ----- ----- 0.167 RESID 25 (G): ----- ----- ----- ----- ----- 0.466 RESID 26 (S): ----- -0.015 ----- ----- ----- 0.372 RESID 27 (T): ----- -0.832 ----- ----- ----- -0.223 RESID 28 (Y): ----- 0.173 ----- ----- ----- 0.347 RESID 29 (R): ----- ----- ----- ----- ----- -1.435 RESID 30 (L): ----- 0.312 ----- ----- ----- 0.456 RESID 31 (C): ----- 0.099 ----- ----- ----- 0.347 RESID 32 (C): ----- 0.641 ----- ----- ----- 0.264 RESID 33 (R): ----- -0.056 ----- ----- ----- 0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 22 Average Difference: -0.080 +/- 0.532 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 28 Average Difference: -0.206 +/- 0.668 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.693 1.245 RESID 2 (C): H 9.170 9.170 9.108 0.062 RESID 3 (T): HA 4.383 4.383 4.396 -0.013 RESID 3 (T): H 9.174 9.174 7.858 1.316 RESID 4 (C): H 9.317 9.317 8.726 0.591 RESID 5 (R): HA 4.626 4.626 4.694 -0.068 RESID 5 (R): H 9.553 9.553 8.142 1.411 RESID 6 (R): HA 4.013 4.013 4.428 -0.415 RESID 6 (R): H 8.844 8.844 8.719 0.125 RESID 7 (A): HA 4.165 4.165 4.541 -0.376 RESID 7 (A): H 7.571 7.571 8.119 -0.548 RESID 8 (W): HA 4.597 4.597 4.458 0.139 RESID 8 (W): H 8.607 8.607 8.480 0.127 RESID 9 (I): HA 4.371 4.371 4.379 -0.008 RESID 9 (I): H 7.162 7.162 7.626 -0.464 RESID 10 (C): HA 4.784 4.784 4.788 -0.004 RESID 10 (C): H 8.576 8.576 8.659 -0.083 RESID 11 (R): HA 4.310 4.310 4.518 -0.208 RESID 11 (R): H 8.032 8.032 8.688 -0.656 RESID 12 (W): HA 4.315 4.315 4.960 -0.645 RESID 12 (W): H 8.676 8.676 7.674 1.002 RESID 13 (G): H 8.348 8.348 8.464 -0.116 RESID 14 (E): HA 4.709 4.709 4.138 0.571 RESID 14 (E): H 7.908 7.908 8.007 -0.099 RESID 15 (R): HA 4.673 4.673 4.721 -0.048 RESID 15 (R): H 9.226 9.226 8.814 0.412 RESID 16 (H): HA 5.263 5.263 4.984 0.279 RESID 16 (H): H 9.458 9.458 8.653 0.805 RESID 17 (S): HA 4.610 4.610 4.251 0.359 RESID 17 (S): H 8.861 8.861 8.237 0.624 RESID 18 (G): H 7.157 7.157 6.507 0.650 RESID 19 (K): H 8.418 8.418 8.291 0.127 RESID 23 (Q): HA 4.586 4.586 4.487 0.099 RESID 23 (Q): H 8.372 8.372 8.139 0.233 RESID 25 (G): H 8.619 8.619 7.953 0.666 RESID 26 (S): HA 4.420 4.420 4.431 -0.011 RESID 26 (S): H 8.733 8.733 7.939 0.794 RESID 27 (T): HA 3.730 3.730 4.506 -0.776 RESID 27 (T): H 7.909 7.909 7.546 0.363 RESID 28 (Y): HA 4.720 4.720 4.726 -0.006 RESID 28 (Y): H 8.213 8.213 7.367 0.846 RESID 29 (R): H 6.694 6.694 8.739 -2.045 RESID 30 (L): HA 4.643 4.643 4.504 0.139 RESID 30 (L): H 8.720 8.720 8.336 0.384 RESID 31 (C): HA 5.482 5.482 5.409 0.073 RESID 31 (C): H 8.772 8.772 7.875 0.897 RESID 32 (C): HA 5.476 5.476 4.923 0.553 RESID 32 (C): H 9.400 9.400 9.277 0.123 RESID 33 (R): HA 4.514 4.514 4.411 0.103 RESID 33 (R): H 8.718 8.718 8.654 0.064 N HA C CA CB H RESID 3 (T): ----- -0.013 ----- ----- ----- 1.316 RESID 4 (C): ----- ----- ----- ----- ----- 0.591 RESID 5 (R): ----- -0.068 ----- ----- ----- 1.411 RESID 6 (R): ----- -0.415 ----- ----- ----- 0.125 RESID 7 (A): ----- -0.376 ----- ----- ----- -0.548 RESID 8 (W): ----- 0.139 ----- ----- ----- 0.127 RESID 9 (I): ----- -0.008 ----- ----- ----- -0.464 RESID 10 (C): ----- -0.004 ----- ----- ----- -0.083 RESID 11 (R): ----- -0.208 ----- ----- ----- -0.656 RESID 12 (W): ----- -0.645 ----- ----- ----- 1.002 RESID 13 (G): ----- ----- ----- ----- ----- -0.116 RESID 14 (E): ----- 0.571 ----- ----- ----- -0.099 RESID 15 (R): ----- -0.048 ----- ----- ----- 0.412 RESID 16 (H): ----- 0.279 ----- ----- ----- 0.805 RESID 17 (S): ----- 0.359 ----- ----- ----- 0.624 RESID 18 (G): ----- ----- ----- ----- ----- 0.650 RESID 19 (K): ----- ----- ----- ----- ----- 0.127 RESID 23 (Q): ----- 0.099 ----- ----- ----- 0.233 RESID 25 (G): ----- ----- ----- ----- ----- 0.666 RESID 26 (S): ----- -0.011 ----- ----- ----- 0.794 RESID 27 (T): ----- -0.776 ----- ----- ----- 0.363 RESID 28 (Y): ----- -0.006 ----- ----- ----- 0.846 RESID 29 (R): ----- ----- ----- ----- ----- -2.045 RESID 30 (L): ----- 0.139 ----- ----- ----- 0.384 RESID 31 (C): ----- 0.073 ----- ----- ----- 0.897 RESID 32 (C): ----- 0.553 ----- ----- ----- 0.123 RESID 33 (R): ----- 0.103 ----- ----- ----- 0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 22 Average Difference: -0.045 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 28 Average Difference: -0.272 +/- 0.688 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.693 1.245 RESID 2 (C): H 9.170 9.170 8.585 0.585 RESID 3 (T): HA 4.383 4.383 4.388 -0.005 RESID 3 (T): H 9.174 9.174 7.706 1.468 RESID 4 (C): H 9.317 9.317 8.513 0.804 RESID 5 (R): HA 4.626 4.626 4.907 -0.281 RESID 5 (R): H 9.553 9.553 7.896 1.657 RESID 6 (R): HA 4.013 4.013 4.875 -0.862 RESID 6 (R): H 8.844 8.844 8.437 0.407 RESID 7 (A): HA 4.165 4.165 4.269 -0.104 RESID 7 (A): H 7.571 7.571 8.323 -0.752 RESID 8 (W): HA 4.597 4.597 4.388 0.209 RESID 8 (W): H 8.607 8.607 8.293 0.314 RESID 9 (I): HA 4.371 4.371 4.369 0.002 RESID 9 (I): H 7.162 7.162 7.626 -0.464 RESID 10 (C): HA 4.784 4.784 4.631 0.153 RESID 10 (C): H 8.576 8.576 8.284 0.292 RESID 11 (R): HA 4.310 4.310 4.086 0.224 RESID 11 (R): H 8.032 8.032 8.503 -0.471 RESID 12 (W): HA 4.315 4.315 4.706 -0.391 RESID 12 (W): H 8.676 8.676 7.900 0.776 RESID 13 (G): H 8.348 8.348 8.512 -0.164 RESID 14 (E): HA 4.709 4.709 4.688 0.021 RESID 14 (E): H 7.908 7.908 7.907 0.001 RESID 15 (R): HA 4.673 4.673 4.737 -0.064 RESID 15 (R): H 9.226 9.226 8.895 0.331 RESID 16 (H): HA 5.263 5.263 5.146 0.117 RESID 16 (H): H 9.458 9.458 8.518 0.940 RESID 17 (S): HA 4.610 4.610 4.143 0.467 RESID 17 (S): H 8.861 8.861 8.482 0.379 RESID 18 (G): H 7.157 7.157 7.400 -0.243 RESID 19 (K): H 8.418 8.418 8.100 0.318 RESID 23 (Q): HA 4.586 4.586 3.930 0.656 RESID 23 (Q): H 8.372 8.372 8.321 0.051 RESID 25 (G): H 8.619 8.619 7.659 0.960 RESID 26 (S): HA 4.420 4.420 4.510 -0.090 RESID 26 (S): H 8.733 8.733 8.047 0.686 RESID 27 (T): HA 3.730 3.730 4.010 -0.280 RESID 27 (T): H 7.909 7.909 8.741 -0.832 RESID 28 (Y): HA 4.720 4.720 4.313 0.407 RESID 28 (Y): H 8.213 8.213 8.005 0.208 RESID 29 (R): H 6.694 6.694 8.430 -1.736 RESID 30 (L): HA 4.643 4.643 4.141 0.502 RESID 30 (L): H 8.720 8.720 8.154 0.566 RESID 31 (C): HA 5.482 5.482 5.241 0.241 RESID 31 (C): H 8.772 8.772 8.422 0.350 RESID 32 (C): HA 5.476 5.476 4.848 0.628 RESID 32 (C): H 9.400 9.400 8.687 0.713 RESID 33 (R): HA 4.514 4.514 4.629 -0.115 RESID 33 (R): H 8.718 8.718 8.718 -0.000 N HA C CA CB H RESID 3 (T): ----- -0.005 ----- ----- ----- 1.468 RESID 4 (C): ----- ----- ----- ----- ----- 0.804 RESID 5 (R): ----- -0.281 ----- ----- ----- 1.657 RESID 6 (R): ----- -0.862 ----- ----- ----- 0.407 RESID 7 (A): ----- -0.104 ----- ----- ----- -0.752 RESID 8 (W): ----- 0.209 ----- ----- ----- 0.314 RESID 9 (I): ----- 0.002 ----- ----- ----- -0.464 RESID 10 (C): ----- 0.153 ----- ----- ----- 0.292 RESID 11 (R): ----- 0.224 ----- ----- ----- -0.471 RESID 12 (W): ----- -0.391 ----- ----- ----- 0.776 RESID 13 (G): ----- ----- ----- ----- ----- -0.164 RESID 14 (E): ----- 0.021 ----- ----- ----- 0.001 RESID 15 (R): ----- -0.064 ----- ----- ----- 0.331 RESID 16 (H): ----- 0.117 ----- ----- ----- 0.940 RESID 17 (S): ----- 0.467 ----- ----- ----- 0.379 RESID 18 (G): ----- ----- ----- ----- ----- -0.243 RESID 19 (K): ----- ----- ----- ----- ----- 0.318 RESID 23 (Q): ----- 0.656 ----- ----- ----- 0.051 RESID 25 (G): ----- ----- ----- ----- ----- 0.960 RESID 26 (S): ----- -0.090 ----- ----- ----- 0.686 RESID 27 (T): ----- -0.280 ----- ----- ----- -0.832 RESID 28 (Y): ----- 0.407 ----- ----- ----- 0.208 RESID 29 (R): ----- ----- ----- ----- ----- -1.736 RESID 30 (L): ----- 0.502 ----- ----- ----- 0.566 RESID 31 (C): ----- 0.241 ----- ----- ----- 0.350 RESID 32 (C): ----- 0.628 ----- ----- ----- 0.713 RESID 33 (R): ----- -0.115 ----- ----- ----- -0.000 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 22 Average Difference: -0.122 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 28 Average Difference: -0.255 +/- 0.705 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.152 1.786 RESID 2 (C): H 9.170 9.170 8.584 0.586 RESID 3 (T): HA 4.383 4.383 4.133 0.250 RESID 3 (T): H 9.174 9.174 7.772 1.402 RESID 4 (C): H 9.317 9.317 8.863 0.454 RESID 5 (R): HA 4.626 4.626 4.287 0.339 RESID 5 (R): H 9.553 9.553 8.153 1.400 RESID 6 (R): HA 4.013 4.013 3.976 0.037 RESID 6 (R): H 8.844 8.844 8.284 0.560 RESID 7 (A): HA 4.165 4.165 4.241 -0.076 RESID 7 (A): H 7.571 7.571 7.598 -0.027 RESID 8 (W): HA 4.597 4.597 4.370 0.227 RESID 8 (W): H 8.607 8.607 7.901 0.706 RESID 9 (I): HA 4.371 4.371 4.153 0.218 RESID 9 (I): H 7.162 7.162 7.530 -0.368 RESID 10 (C): HA 4.784 4.784 4.499 0.285 RESID 10 (C): H 8.576 8.576 7.891 0.685 RESID 11 (R): HA 4.310 4.310 4.071 0.239 RESID 11 (R): H 8.032 8.032 8.660 -0.628 RESID 12 (W): HA 4.315 4.315 4.687 -0.372 RESID 12 (W): H 8.676 8.676 7.849 0.827 RESID 13 (G): H 8.348 8.348 8.739 -0.391 RESID 14 (E): HA 4.709 4.709 4.744 -0.035 RESID 14 (E): H 7.908 7.908 8.082 -0.174 RESID 15 (R): HA 4.673 4.673 4.765 -0.092 RESID 15 (R): H 9.226 9.226 8.784 0.442 RESID 16 (H): HA 5.263 5.263 4.837 0.426 RESID 16 (H): H 9.458 9.458 8.783 0.675 RESID 17 (S): HA 4.610 4.610 4.359 0.251 RESID 17 (S): H 8.861 8.861 8.613 0.248 RESID 18 (G): H 7.157 7.157 6.969 0.188 RESID 19 (K): H 8.418 8.418 8.301 0.117 RESID 23 (Q): HA 4.586 4.586 4.326 0.260 RESID 23 (Q): H 8.372 8.372 8.674 -0.302 RESID 25 (G): H 8.619 8.619 7.958 0.661 RESID 26 (S): HA 4.420 4.420 4.394 0.026 RESID 26 (S): H 8.733 8.733 6.853 1.880 RESID 27 (T): HA 3.730 3.730 4.463 -0.733 RESID 27 (T): H 7.909 7.909 7.810 0.099 RESID 28 (Y): HA 4.720 4.720 4.901 -0.181 RESID 28 (Y): H 8.213 8.213 7.006 1.207 RESID 29 (R): H 6.694 6.694 8.446 -1.752 RESID 30 (L): HA 4.643 4.643 4.966 -0.323 RESID 30 (L): H 8.720 8.720 8.273 0.447 RESID 31 (C): HA 5.482 5.482 5.390 0.092 RESID 31 (C): H 8.772 8.772 8.001 0.771 RESID 32 (C): HA 5.476 5.476 5.157 0.319 RESID 32 (C): H 9.400 9.400 9.136 0.264 RESID 33 (R): HA 4.514 4.514 4.549 -0.035 RESID 33 (R): H 8.718 8.718 8.835 -0.117 N HA C CA CB H RESID 3 (T): ----- 0.250 ----- ----- ----- 1.402 RESID 4 (C): ----- ----- ----- ----- ----- 0.454 RESID 5 (R): ----- 0.339 ----- ----- ----- 1.400 RESID 6 (R): ----- 0.037 ----- ----- ----- 0.560 RESID 7 (A): ----- -0.076 ----- ----- ----- -0.027 RESID 8 (W): ----- 0.227 ----- ----- ----- 0.706 RESID 9 (I): ----- 0.218 ----- ----- ----- -0.368 RESID 10 (C): ----- 0.285 ----- ----- ----- 0.685 RESID 11 (R): ----- 0.239 ----- ----- ----- -0.628 RESID 12 (W): ----- -0.372 ----- ----- ----- 0.827 RESID 13 (G): ----- ----- ----- ----- ----- -0.391 RESID 14 (E): ----- -0.035 ----- ----- ----- -0.174 RESID 15 (R): ----- -0.092 ----- ----- ----- 0.442 RESID 16 (H): ----- 0.426 ----- ----- ----- 0.675 RESID 17 (S): ----- 0.251 ----- ----- ----- 0.248 RESID 18 (G): ----- ----- ----- ----- ----- 0.188 RESID 19 (K): ----- ----- ----- ----- ----- 0.117 RESID 23 (Q): ----- 0.260 ----- ----- ----- -0.302 RESID 25 (G): ----- ----- ----- ----- ----- 0.661 RESID 26 (S): ----- 0.026 ----- ----- ----- 1.880 RESID 27 (T): ----- -0.733 ----- ----- ----- 0.099 RESID 28 (Y): ----- -0.181 ----- ----- ----- 1.207 RESID 29 (R): ----- ----- ----- ----- ----- -1.752 RESID 30 (L): ----- -0.323 ----- ----- ----- 0.447 RESID 31 (C): ----- 0.092 ----- ----- ----- 0.771 RESID 32 (C): ----- 0.319 ----- ----- ----- 0.264 RESID 33 (R): ----- -0.035 ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 22 Average Difference: -0.132 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 28 Average Difference: -0.352 +/- 0.718 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.642 1.296 RESID 2 (C): H 9.170 9.170 8.517 0.653 RESID 3 (T): HA 4.383 4.383 4.340 0.043 RESID 3 (T): H 9.174 9.174 8.142 1.032 RESID 4 (C): H 9.317 9.317 8.433 0.884 RESID 5 (R): HA 4.626 4.626 4.682 -0.056 RESID 5 (R): H 9.553 9.553 8.185 1.368 RESID 6 (R): HA 4.013 4.013 4.467 -0.454 RESID 6 (R): H 8.844 8.844 8.537 0.307 RESID 7 (A): HA 4.165 4.165 4.325 -0.160 RESID 7 (A): H 7.571 7.571 8.096 -0.525 RESID 8 (W): HA 4.597 4.597 4.715 -0.118 RESID 8 (W): H 8.607 8.607 7.764 0.843 RESID 9 (I): HA 4.371 4.371 4.393 -0.022 RESID 9 (I): H 7.162 7.162 6.978 0.184 RESID 10 (C): HA 4.784 4.784 4.585 0.199 RESID 10 (C): H 8.576 8.576 7.991 0.585 RESID 11 (R): HA 4.310 4.310 4.005 0.305 RESID 11 (R): H 8.032 8.032 8.940 -0.908 RESID 12 (W): HA 4.315 4.315 4.720 -0.405 RESID 12 (W): H 8.676 8.676 7.838 0.838 RESID 13 (G): H 8.348 8.348 8.617 -0.269 RESID 14 (E): HA 4.709 4.709 4.899 -0.190 RESID 14 (E): H 7.908 7.908 8.014 -0.106 RESID 15 (R): HA 4.673 4.673 4.718 -0.045 RESID 15 (R): H 9.226 9.226 8.366 0.860 RESID 16 (H): HA 5.263 5.263 4.834 0.429 RESID 16 (H): H 9.458 9.458 8.716 0.742 RESID 17 (S): HA 4.610 4.610 4.205 0.405 RESID 17 (S): H 8.861 8.861 8.205 0.656 RESID 18 (G): H 7.157 7.157 6.835 0.322 RESID 19 (K): H 8.418 8.418 8.206 0.212 RESID 23 (Q): HA 4.586 4.586 4.080 0.506 RESID 23 (Q): H 8.372 8.372 8.514 -0.142 RESID 25 (G): H 8.619 8.619 8.246 0.373 RESID 26 (S): HA 4.420 4.420 4.614 -0.194 RESID 26 (S): H 8.733 8.733 7.665 1.068 RESID 27 (T): HA 3.730 3.730 4.557 -0.827 RESID 27 (T): H 7.909 7.909 8.094 -0.185 RESID 28 (Y): HA 4.720 4.720 4.908 -0.188 RESID 28 (Y): H 8.213 8.213 7.275 0.938 RESID 29 (R): H 6.694 6.694 8.658 -1.964 RESID 30 (L): HA 4.643 4.643 4.302 0.341 RESID 30 (L): H 8.720 8.720 8.406 0.314 RESID 31 (C): HA 5.482 5.482 4.979 0.503 RESID 31 (C): H 8.772 8.772 8.090 0.682 RESID 32 (C): HA 5.476 5.476 5.011 0.465 RESID 32 (C): H 9.400 9.400 8.991 0.409 RESID 33 (R): HA 4.514 4.514 4.640 -0.126 RESID 33 (R): H 8.718 8.718 8.362 0.356 N HA C CA CB H RESID 3 (T): ----- 0.043 ----- ----- ----- 1.032 RESID 4 (C): ----- ----- ----- ----- ----- 0.884 RESID 5 (R): ----- -0.056 ----- ----- ----- 1.368 RESID 6 (R): ----- -0.454 ----- ----- ----- 0.307 RESID 7 (A): ----- -0.160 ----- ----- ----- -0.525 RESID 8 (W): ----- -0.118 ----- ----- ----- 0.843 RESID 9 (I): ----- -0.022 ----- ----- ----- 0.184 RESID 10 (C): ----- 0.199 ----- ----- ----- 0.585 RESID 11 (R): ----- 0.305 ----- ----- ----- -0.908 RESID 12 (W): ----- -0.405 ----- ----- ----- 0.838 RESID 13 (G): ----- ----- ----- ----- ----- -0.269 RESID 14 (E): ----- -0.190 ----- ----- ----- -0.106 RESID 15 (R): ----- -0.045 ----- ----- ----- 0.860 RESID 16 (H): ----- 0.429 ----- ----- ----- 0.742 RESID 17 (S): ----- 0.405 ----- ----- ----- 0.656 RESID 18 (G): ----- ----- ----- ----- ----- 0.322 RESID 19 (K): ----- ----- ----- ----- ----- 0.212 RESID 23 (Q): ----- 0.506 ----- ----- ----- -0.142 RESID 25 (G): ----- ----- ----- ----- ----- 0.373 RESID 26 (S): ----- -0.194 ----- ----- ----- 1.068 RESID 27 (T): ----- -0.827 ----- ----- ----- -0.185 RESID 28 (Y): ----- -0.188 ----- ----- ----- 0.938 RESID 29 (R): ----- ----- ----- ----- ----- -1.964 RESID 30 (L): ----- 0.341 ----- ----- ----- 0.314 RESID 31 (C): ----- 0.503 ----- ----- ----- 0.682 RESID 32 (C): ----- 0.465 ----- ----- ----- 0.409 RESID 33 (R): ----- -0.126 ----- ----- ----- 0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 22 Average Difference: -0.078 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 28 Average Difference: -0.340 +/- 0.688 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.938 5.938 4.566 1.372 RESID 2 (C): H 9.170 9.170 7.610 1.560 RESID 3 (T): HA 4.383 4.383 4.191 0.192 RESID 3 (T): H 9.174 9.174 8.174 1.000 RESID 4 (C): H 9.317 9.317 8.426 0.891 RESID 5 (R): HA 4.626 4.626 4.715 -0.089 RESID 5 (R): H 9.553 9.553 8.047 1.506 RESID 6 (R): HA 4.013 4.013 4.921 -0.908 RESID 6 (R): H 8.844 8.844 8.817 0.027 RESID 7 (A): HA 4.165 4.165 4.690 -0.525 RESID 7 (A): H 7.571 7.571 8.334 -0.763 RESID 8 (W): HA 4.597 4.597 4.821 -0.224 RESID 8 (W): H 8.607 8.607 8.370 0.237 RESID 9 (I): HA 4.371 4.371 4.286 0.085 RESID 9 (I): H 7.162 7.162 7.587 -0.425 RESID 10 (C): HA 4.784 4.784 4.571 0.213 RESID 10 (C): H 8.576 8.576 8.026 0.550 RESID 11 (R): HA 4.310 4.310 4.078 0.232 RESID 11 (R): H 8.032 8.032 9.147 -1.115 RESID 12 (W): HA 4.315 4.315 4.621 -0.306 RESID 12 (W): H 8.676 8.676 7.762 0.914 RESID 13 (G): H 8.348 8.348 8.831 -0.483 RESID 14 (E): HA 4.709 4.709 4.772 -0.063 RESID 14 (E): H 7.908 7.908 8.036 -0.128 RESID 15 (R): HA 4.673 4.673 4.341 0.332 RESID 15 (R): H 9.226 9.226 8.313 0.913 RESID 16 (H): HA 5.263 5.263 4.389 0.874 RESID 16 (H): H 9.458 9.458 8.380 1.078 RESID 17 (S): HA 4.610 4.610 4.328 0.282 RESID 17 (S): H 8.861 8.861 8.411 0.450 RESID 18 (G): H 7.157 7.157 7.573 -0.416 RESID 19 (K): H 8.418 8.418 7.965 0.453 RESID 23 (Q): HA 4.586 4.586 4.155 0.431 RESID 23 (Q): H 8.372 8.372 8.550 -0.178 RESID 25 (G): H 8.619 8.619 7.742 0.877 RESID 26 (S): HA 4.420 4.420 4.399 0.021 RESID 26 (S): H 8.733 8.733 7.947 0.786 RESID 27 (T): HA 3.730 3.730 4.451 -0.721 RESID 27 (T): H 7.909 7.909 7.629 0.280 RESID 28 (Y): HA 4.720 4.720 4.509 0.211 RESID 28 (Y): H 8.213 8.213 7.272 0.941 RESID 29 (R): H 6.694 6.694 8.705 -2.011 RESID 30 (L): HA 4.643 4.643 3.722 0.921 RESID 30 (L): H 8.720 8.720 7.724 0.996 RESID 31 (C): HA 5.482 5.482 4.822 0.660 RESID 31 (C): H 8.772 8.772 8.213 0.559 RESID 32 (C): HA 5.476 5.476 4.784 0.692 RESID 32 (C): H 9.400 9.400 9.107 0.293 RESID 33 (R): HA 4.514 4.514 4.680 -0.166 RESID 33 (R): H 8.718 8.718 8.319 0.399 N HA C CA CB H RESID 3 (T): ----- 0.192 ----- ----- ----- 1.000 RESID 4 (C): ----- ----- ----- ----- ----- 0.891 RESID 5 (R): ----- -0.089 ----- ----- ----- 1.506 RESID 6 (R): ----- -0.908 ----- ----- ----- 0.027 RESID 7 (A): ----- -0.525 ----- ----- ----- -0.763 RESID 8 (W): ----- -0.224 ----- ----- ----- 0.237 RESID 9 (I): ----- 0.085 ----- ----- ----- -0.425 RESID 10 (C): ----- 0.213 ----- ----- ----- 0.550 RESID 11 (R): ----- 0.232 ----- ----- ----- -1.115 RESID 12 (W): ----- -0.306 ----- ----- ----- 0.914 RESID 13 (G): ----- ----- ----- ----- ----- -0.483 RESID 14 (E): ----- -0.063 ----- ----- ----- -0.128 RESID 15 (R): ----- 0.332 ----- ----- ----- 0.913 RESID 16 (H): ----- 0.874 ----- ----- ----- 1.078 RESID 17 (S): ----- 0.282 ----- ----- ----- 0.450 RESID 18 (G): ----- ----- ----- ----- ----- -0.416 RESID 19 (K): ----- ----- ----- ----- ----- 0.453 RESID 23 (Q): ----- 0.431 ----- ----- ----- -0.178 RESID 25 (G): ----- ----- ----- ----- ----- 0.877 RESID 26 (S): ----- 0.021 ----- ----- ----- 0.786 RESID 27 (T): ----- -0.721 ----- ----- ----- 0.280 RESID 28 (Y): ----- 0.211 ----- ----- ----- 0.941 RESID 29 (R): ----- ----- ----- ----- ----- -2.011 RESID 30 (L): ----- 0.921 ----- ----- ----- 0.996 RESID 31 (C): ----- 0.660 ----- ----- ----- 0.559 RESID 32 (C): ----- 0.692 ----- ----- ----- 0.293 RESID 33 (R): ----- -0.166 ----- ----- ----- 0.399 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 22 Average Difference: -0.160 +/- 0.544 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 28 Average Difference: -0.328 +/- 0.805 ppm