For BMRB entry 25954: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.644 0.526 RESID 2 (C): H 7.978 7.978 8.638 -0.660 RESID 3 (C): HA 4.506 4.506 4.816 -0.310 RESID 3 (C): H 8.415 8.415 8.036 0.379 RESID 4 (S): HA 4.488 4.488 4.548 -0.060 RESID 4 (S): H 7.721 7.721 7.627 0.094 RESID 5 (N): HA 4.144 4.144 4.574 -0.430 RESID 5 (N): H 7.668 7.668 8.070 -0.402 RESID 6 (P): HA 4.079 4.079 4.699 -0.620 RESID 7 (A): HA 4.048 4.048 4.508 -0.460 RESID 7 (A): H 7.752 7.752 8.144 -0.392 RESID 8 (C): HA 4.179 4.179 4.206 -0.027 RESID 8 (C): H 7.758 7.758 8.499 -0.741 RESID 9 (I): HA 3.478 3.478 3.837 -0.359 RESID 9 (I): H 7.976 7.976 8.419 -0.443 RESID 10 (L): HA 3.945 3.945 4.076 -0.131 RESID 10 (L): H 7.335 7.335 7.761 -0.426 RESID 11 (N): HA 4.556 4.556 4.817 -0.261 RESID 11 (N): H 7.399 7.399 8.268 -0.869 RESID 12 (N): HA 5.072 5.072 4.484 0.588 RESID 12 (N): H 7.695 7.695 8.183 -0.488 RESID 13 (P): HA 4.282 4.282 4.421 -0.139 RESID 14 (N): HA 4.500 4.500 4.573 -0.073 RESID 14 (N): H 8.448 8.448 7.971 0.477 RESID 15 (Q): HA 4.740 4.740 4.149 0.591 RESID 15 (Q): H 7.823 7.823 8.318 -0.495 N HA C CA CB H RESID 3 (C): ----- -0.310 ----- ----- ----- 0.379 RESID 4 (S): ----- -0.060 ----- ----- ----- 0.094 RESID 5 (N): ----- -0.430 ----- ----- ----- -0.402 RESID 6 (P): ----- -0.620 ----- ----- ----- ----- RESID 7 (A): ----- -0.460 ----- ----- ----- -0.392 RESID 8 (C): ----- -0.027 ----- ----- ----- -0.741 RESID 9 (I): ----- -0.359 ----- ----- ----- -0.443 RESID 10 (L): ----- -0.131 ----- ----- ----- -0.426 RESID 11 (N): ----- -0.261 ----- ----- ----- -0.869 RESID 12 (N): ----- 0.588 ----- ----- ----- -0.488 RESID 13 (P): ----- -0.139 ----- ----- ----- ----- RESID 14 (N): ----- -0.073 ----- ----- ----- 0.477 RESID 15 (Q): ----- 0.591 ----- ----- ----- -0.495 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 14 Average Difference: 0.083 +/- 0.392 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: 0.524 ppm Count: 12 Average Difference: 0.330 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.655 0.515 RESID 2 (C): H 7.978 7.978 8.445 -0.467 RESID 3 (C): HA 4.506 4.506 4.536 -0.030 RESID 3 (C): H 8.415 8.415 7.347 1.068 RESID 4 (S): HA 4.488 4.488 4.391 0.097 RESID 4 (S): H 7.721 7.721 8.367 -0.646 RESID 5 (N): HA 4.144 4.144 4.906 -0.762 RESID 5 (N): H 7.668 7.668 8.131 -0.463 RESID 6 (P): HA 4.079 4.079 4.617 -0.538 RESID 7 (A): HA 4.048 4.048 4.239 -0.191 RESID 7 (A): H 7.752 7.752 7.896 -0.144 RESID 8 (C): HA 4.179 4.179 4.102 0.077 RESID 8 (C): H 7.758 7.758 8.623 -0.865 RESID 9 (I): HA 3.478 3.478 3.813 -0.335 RESID 9 (I): H 7.976 7.976 8.094 -0.118 RESID 10 (L): HA 3.945 3.945 4.040 -0.095 RESID 10 (L): H 7.335 7.335 8.017 -0.682 RESID 11 (N): HA 4.556 4.556 4.782 -0.226 RESID 11 (N): H 7.399 7.399 8.269 -0.870 RESID 12 (N): HA 5.072 5.072 4.475 0.597 RESID 12 (N): H 7.695 7.695 8.299 -0.604 RESID 13 (P): HA 4.282 4.282 4.435 -0.153 RESID 14 (N): HA 4.500 4.500 4.598 -0.098 RESID 14 (N): H 8.448 8.448 7.964 0.484 RESID 15 (Q): HA 4.740 4.740 4.107 0.633 RESID 15 (Q): H 7.823 7.823 8.287 -0.464 N HA C CA CB H RESID 3 (C): ----- -0.030 ----- ----- ----- 1.068 RESID 4 (S): ----- 0.097 ----- ----- ----- -0.646 RESID 5 (N): ----- -0.762 ----- ----- ----- -0.463 RESID 6 (P): ----- -0.538 ----- ----- ----- ----- RESID 7 (A): ----- -0.191 ----- ----- ----- -0.144 RESID 8 (C): ----- 0.077 ----- ----- ----- -0.865 RESID 9 (I): ----- -0.335 ----- ----- ----- -0.118 RESID 10 (L): ----- -0.095 ----- ----- ----- -0.682 RESID 11 (N): ----- -0.226 ----- ----- ----- -0.870 RESID 12 (N): ----- 0.597 ----- ----- ----- -0.604 RESID 13 (P): ----- -0.153 ----- ----- ----- ----- RESID 14 (N): ----- -0.098 ----- ----- ----- 0.484 RESID 15 (Q): ----- 0.633 ----- ----- ----- -0.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 14 Average Difference: 0.036 +/- 0.405 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: 0.633 ppm Count: 12 Average Difference: 0.314 +/- 0.574 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.195 0.975 RESID 2 (C): H 7.978 7.978 8.688 -0.710 RESID 3 (C): HA 4.506 4.506 4.552 -0.046 RESID 3 (C): H 8.415 8.415 8.160 0.255 RESID 4 (S): HA 4.488 4.488 4.491 -0.003 RESID 4 (S): H 7.721 7.721 8.115 -0.394 RESID 5 (N): HA 4.144 4.144 4.972 -0.828 RESID 5 (N): H 7.668 7.668 8.042 -0.374 RESID 6 (P): HA 4.079 4.079 4.911 -0.832 RESID 7 (A): HA 4.048 4.048 4.450 -0.402 RESID 7 (A): H 7.752 7.752 8.116 -0.364 RESID 8 (C): HA 4.179 4.179 4.196 -0.017 RESID 8 (C): H 7.758 7.758 8.468 -0.710 RESID 9 (I): HA 3.478 3.478 3.847 -0.369 RESID 9 (I): H 7.976 7.976 8.271 -0.295 RESID 10 (L): HA 3.945 3.945 4.064 -0.119 RESID 10 (L): H 7.335 7.335 7.853 -0.518 RESID 11 (N): HA 4.556 4.556 4.804 -0.248 RESID 11 (N): H 7.399 7.399 8.221 -0.822 RESID 12 (N): HA 5.072 5.072 4.473 0.599 RESID 12 (N): H 7.695 7.695 8.263 -0.568 RESID 13 (P): HA 4.282 4.282 4.393 -0.111 RESID 14 (N): HA 4.500 4.500 4.674 -0.174 RESID 14 (N): H 8.448 8.448 8.392 0.056 RESID 15 (Q): HA 4.740 4.740 4.128 0.612 RESID 15 (Q): H 7.823 7.823 7.665 0.158 N HA C CA CB H RESID 3 (C): ----- -0.046 ----- ----- ----- 0.255 RESID 4 (S): ----- -0.003 ----- ----- ----- -0.394 RESID 5 (N): ----- -0.828 ----- ----- ----- -0.374 RESID 6 (P): ----- -0.832 ----- ----- ----- ----- RESID 7 (A): ----- -0.402 ----- ----- ----- -0.364 RESID 8 (C): ----- -0.017 ----- ----- ----- -0.710 RESID 9 (I): ----- -0.369 ----- ----- ----- -0.295 RESID 10 (L): ----- -0.119 ----- ----- ----- -0.518 RESID 11 (N): ----- -0.248 ----- ----- ----- -0.822 RESID 12 (N): ----- 0.599 ----- ----- ----- -0.568 RESID 13 (P): ----- -0.111 ----- ----- ----- ----- RESID 14 (N): ----- -0.174 ----- ----- ----- 0.056 RESID 15 (Q): ----- 0.612 ----- ----- ----- 0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 14 Average Difference: 0.069 +/- 0.513 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: 0.490 ppm Count: 12 Average Difference: 0.357 +/- 0.350 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.527 0.643 RESID 2 (C): H 7.978 7.978 8.589 -0.611 RESID 3 (C): HA 4.506 4.506 4.475 0.031 RESID 3 (C): H 8.415 8.415 8.185 0.230 RESID 4 (S): HA 4.488 4.488 4.405 0.083 RESID 4 (S): H 7.721 7.721 7.832 -0.111 RESID 5 (N): HA 4.144 4.144 4.836 -0.692 RESID 5 (N): H 7.668 7.668 8.294 -0.626 RESID 6 (P): HA 4.079 4.079 4.920 -0.841 RESID 7 (A): HA 4.048 4.048 4.534 -0.486 RESID 7 (A): H 7.752 7.752 8.061 -0.309 RESID 8 (C): HA 4.179 4.179 4.213 -0.034 RESID 8 (C): H 7.758 7.758 8.089 -0.331 RESID 9 (I): HA 3.478 3.478 3.834 -0.356 RESID 9 (I): H 7.976 7.976 8.218 -0.242 RESID 10 (L): HA 3.945 3.945 4.050 -0.105 RESID 10 (L): H 7.335 7.335 8.105 -0.770 RESID 11 (N): HA 4.556 4.556 4.835 -0.279 RESID 11 (N): H 7.399 7.399 8.176 -0.777 RESID 12 (N): HA 5.072 5.072 4.500 0.572 RESID 12 (N): H 7.695 7.695 7.685 0.010 RESID 13 (P): HA 4.282 4.282 4.498 -0.216 RESID 14 (N): HA 4.500 4.500 4.602 -0.102 RESID 14 (N): H 8.448 8.448 7.972 0.476 RESID 15 (Q): HA 4.740 4.740 4.125 0.615 RESID 15 (Q): H 7.823 7.823 8.366 -0.543 N HA C CA CB H RESID 3 (C): ----- 0.031 ----- ----- ----- 0.230 RESID 4 (S): ----- 0.083 ----- ----- ----- -0.111 RESID 5 (N): ----- -0.692 ----- ----- ----- -0.626 RESID 6 (P): ----- -0.841 ----- ----- ----- ----- RESID 7 (A): ----- -0.486 ----- ----- ----- -0.309 RESID 8 (C): ----- -0.034 ----- ----- ----- -0.331 RESID 9 (I): ----- -0.356 ----- ----- ----- -0.242 RESID 10 (L): ----- -0.105 ----- ----- ----- -0.770 RESID 11 (N): ----- -0.279 ----- ----- ----- -0.777 RESID 12 (N): ----- 0.572 ----- ----- ----- 0.010 RESID 13 (P): ----- -0.216 ----- ----- ----- ----- RESID 14 (N): ----- -0.102 ----- ----- ----- 0.476 RESID 15 (Q): ----- 0.615 ----- ----- ----- -0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 14 Average Difference: 0.083 +/- 0.458 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: 0.484 ppm Count: 12 Average Difference: 0.300 +/- 0.397 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.598 0.572 RESID 2 (C): H 7.978 7.978 7.979 -0.001 RESID 3 (C): HA 4.506 4.506 4.509 -0.003 RESID 3 (C): H 8.415 8.415 8.059 0.356 RESID 4 (S): HA 4.488 4.488 4.490 -0.002 RESID 4 (S): H 7.721 7.721 7.778 -0.057 RESID 5 (N): HA 4.144 4.144 4.838 -0.694 RESID 5 (N): H 7.668 7.668 8.203 -0.535 RESID 6 (P): HA 4.079 4.079 4.871 -0.792 RESID 7 (A): HA 4.048 4.048 4.315 -0.267 RESID 7 (A): H 7.752 7.752 7.949 -0.197 RESID 8 (C): HA 4.179 4.179 4.109 0.070 RESID 8 (C): H 7.758 7.758 8.640 -0.882 RESID 9 (I): HA 3.478 3.478 3.807 -0.329 RESID 9 (I): H 7.976 7.976 8.138 -0.162 RESID 10 (L): HA 3.945 3.945 4.008 -0.063 RESID 10 (L): H 7.335 7.335 7.841 -0.506 RESID 11 (N): HA 4.556 4.556 4.846 -0.290 RESID 11 (N): H 7.399 7.399 8.208 -0.809 RESID 12 (N): HA 5.072 5.072 4.531 0.541 RESID 12 (N): H 7.695 7.695 8.052 -0.357 RESID 13 (P): HA 4.282 4.282 4.439 -0.157 RESID 14 (N): HA 4.500 4.500 4.597 -0.097 RESID 14 (N): H 8.448 8.448 7.936 0.512 RESID 15 (Q): HA 4.740 4.740 4.166 0.574 RESID 15 (Q): H 7.823 7.823 8.388 -0.565 N HA C CA CB H RESID 3 (C): ----- -0.003 ----- ----- ----- 0.356 RESID 4 (S): ----- -0.002 ----- ----- ----- -0.057 RESID 5 (N): ----- -0.694 ----- ----- ----- -0.535 RESID 6 (P): ----- -0.792 ----- ----- ----- ----- RESID 7 (A): ----- -0.267 ----- ----- ----- -0.197 RESID 8 (C): ----- 0.070 ----- ----- ----- -0.882 RESID 9 (I): ----- -0.329 ----- ----- ----- -0.162 RESID 10 (L): ----- -0.063 ----- ----- ----- -0.506 RESID 11 (N): ----- -0.290 ----- ----- ----- -0.809 RESID 12 (N): ----- 0.541 ----- ----- ----- -0.357 RESID 13 (P): ----- -0.157 ----- ----- ----- ----- RESID 14 (N): ----- -0.097 ----- ----- ----- 0.512 RESID 15 (Q): ----- 0.574 ----- ----- ----- -0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 14 Average Difference: 0.067 +/- 0.421 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: 0.490 ppm Count: 12 Average Difference: 0.267 +/- 0.429 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.248 0.922 RESID 2 (C): H 7.978 7.978 7.960 0.018 RESID 3 (C): HA 4.506 4.506 4.453 0.053 RESID 3 (C): H 8.415 8.415 8.376 0.039 RESID 4 (S): HA 4.488 4.488 4.520 -0.032 RESID 4 (S): H 7.721 7.721 7.767 -0.046 RESID 5 (N): HA 4.144 4.144 4.914 -0.770 RESID 5 (N): H 7.668 7.668 8.003 -0.335 RESID 6 (P): HA 4.079 4.079 4.918 -0.839 RESID 7 (A): HA 4.048 4.048 4.484 -0.436 RESID 7 (A): H 7.752 7.752 8.068 -0.316 RESID 8 (C): HA 4.179 4.179 4.197 -0.018 RESID 8 (C): H 7.758 7.758 8.425 -0.667 RESID 9 (I): HA 3.478 3.478 3.911 -0.433 RESID 9 (I): H 7.976 7.976 8.064 -0.088 RESID 10 (L): HA 3.945 3.945 4.089 -0.144 RESID 10 (L): H 7.335 7.335 7.655 -0.320 RESID 11 (N): HA 4.556 4.556 4.723 -0.167 RESID 11 (N): H 7.399 7.399 7.626 -0.227 RESID 12 (N): HA 5.072 5.072 4.550 0.522 RESID 12 (N): H 7.695 7.695 8.485 -0.790 RESID 13 (P): HA 4.282 4.282 4.349 -0.067 RESID 14 (N): HA 4.500 4.500 4.652 -0.152 RESID 14 (N): H 8.448 8.448 7.934 0.514 RESID 15 (Q): HA 4.740 4.740 4.020 0.720 RESID 15 (Q): H 7.823 7.823 8.421 -0.598 N HA C CA CB H RESID 3 (C): ----- 0.053 ----- ----- ----- 0.039 RESID 4 (S): ----- -0.032 ----- ----- ----- -0.046 RESID 5 (N): ----- -0.770 ----- ----- ----- -0.335 RESID 6 (P): ----- -0.839 ----- ----- ----- ----- RESID 7 (A): ----- -0.436 ----- ----- ----- -0.316 RESID 8 (C): ----- -0.018 ----- ----- ----- -0.667 RESID 9 (I): ----- -0.433 ----- ----- ----- -0.088 RESID 10 (L): ----- -0.144 ----- ----- ----- -0.320 RESID 11 (N): ----- -0.167 ----- ----- ----- -0.227 RESID 12 (N): ----- 0.522 ----- ----- ----- -0.790 RESID 13 (P): ----- -0.067 ----- ----- ----- ----- RESID 14 (N): ----- -0.152 ----- ----- ----- 0.514 RESID 15 (Q): ----- 0.720 ----- ----- ----- -0.598 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 14 Average Difference: 0.060 +/- 0.507 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: 0.415 ppm Count: 12 Average Difference: 0.235 +/- 0.358 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.372 0.798 RESID 2 (C): H 7.978 7.978 7.883 0.095 RESID 3 (C): HA 4.506 4.506 4.304 0.202 RESID 3 (C): H 8.415 8.415 8.186 0.229 RESID 4 (S): HA 4.488 4.488 4.432 0.056 RESID 4 (S): H 7.721 7.721 7.555 0.166 RESID 5 (N): HA 4.144 4.144 4.986 -0.842 RESID 5 (N): H 7.668 7.668 8.490 -0.822 RESID 6 (P): HA 4.079 4.079 4.804 -0.725 RESID 7 (A): HA 4.048 4.048 4.445 -0.397 RESID 7 (A): H 7.752 7.752 8.094 -0.342 RESID 8 (C): HA 4.179 4.179 4.146 0.033 RESID 8 (C): H 7.758 7.758 8.361 -0.603 RESID 9 (I): HA 3.478 3.478 3.936 -0.458 RESID 9 (I): H 7.976 7.976 8.279 -0.303 RESID 10 (L): HA 3.945 3.945 4.056 -0.111 RESID 10 (L): H 7.335 7.335 7.752 -0.417 RESID 11 (N): HA 4.556 4.556 4.837 -0.281 RESID 11 (N): H 7.399 7.399 8.184 -0.785 RESID 12 (N): HA 5.072 5.072 4.707 0.365 RESID 12 (N): H 7.695 7.695 8.029 -0.334 RESID 13 (P): HA 4.282 4.282 4.397 -0.115 RESID 14 (N): HA 4.500 4.500 4.818 -0.318 RESID 14 (N): H 8.448 8.448 8.244 0.204 RESID 15 (Q): HA 4.740 4.740 4.527 0.213 RESID 15 (Q): H 7.823 7.823 8.327 -0.504 N HA C CA CB H RESID 3 (C): ----- 0.202 ----- ----- ----- 0.229 RESID 4 (S): ----- 0.056 ----- ----- ----- 0.166 RESID 5 (N): ----- -0.842 ----- ----- ----- -0.822 RESID 6 (P): ----- -0.725 ----- ----- ----- ----- RESID 7 (A): ----- -0.397 ----- ----- ----- -0.342 RESID 8 (C): ----- 0.033 ----- ----- ----- -0.603 RESID 9 (I): ----- -0.458 ----- ----- ----- -0.303 RESID 10 (L): ----- -0.111 ----- ----- ----- -0.417 RESID 11 (N): ----- -0.281 ----- ----- ----- -0.785 RESID 12 (N): ----- 0.365 ----- ----- ----- -0.334 RESID 13 (P): ----- -0.115 ----- ----- ----- ----- RESID 14 (N): ----- -0.318 ----- ----- ----- 0.204 RESID 15 (Q): ----- 0.213 ----- ----- ----- -0.504 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: 14 Average Difference: 0.113 +/- 0.438 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: 0.459 ppm Count: 12 Average Difference: 0.285 +/- 0.377 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.417 0.753 RESID 2 (C): H 7.978 7.978 8.388 -0.410 RESID 3 (C): HA 4.506 4.506 4.380 0.126 RESID 3 (C): H 8.415 8.415 8.300 0.115 RESID 4 (S): HA 4.488 4.488 4.488 -0.000 RESID 4 (S): H 7.721 7.721 8.104 -0.383 RESID 5 (N): HA 4.144 4.144 4.966 -0.822 RESID 5 (N): H 7.668 7.668 8.000 -0.332 RESID 6 (P): HA 4.079 4.079 4.926 -0.847 RESID 7 (A): HA 4.048 4.048 4.409 -0.361 RESID 7 (A): H 7.752 7.752 8.041 -0.289 RESID 8 (C): HA 4.179 4.179 4.187 -0.008 RESID 8 (C): H 7.758 7.758 8.533 -0.775 RESID 9 (I): HA 3.478 3.478 3.796 -0.318 RESID 9 (I): H 7.976 7.976 8.197 -0.221 RESID 10 (L): HA 3.945 3.945 4.012 -0.067 RESID 10 (L): H 7.335 7.335 7.975 -0.640 RESID 11 (N): HA 4.556 4.556 4.837 -0.281 RESID 11 (N): H 7.399 7.399 8.209 -0.810 RESID 12 (N): HA 5.072 5.072 4.474 0.598 RESID 12 (N): H 7.695 7.695 7.980 -0.285 RESID 13 (P): HA 4.282 4.282 4.421 -0.139 RESID 14 (N): HA 4.500 4.500 4.698 -0.198 RESID 14 (N): H 8.448 8.448 8.512 -0.064 RESID 15 (Q): HA 4.740 4.740 4.101 0.639 RESID 15 (Q): H 7.823 7.823 7.817 0.006 N HA C CA CB H RESID 3 (C): ----- 0.126 ----- ----- ----- 0.115 RESID 4 (S): ----- -0.000 ----- ----- ----- -0.383 RESID 5 (N): ----- -0.822 ----- ----- ----- -0.332 RESID 6 (P): ----- -0.847 ----- ----- ----- ----- RESID 7 (A): ----- -0.361 ----- ----- ----- -0.289 RESID 8 (C): ----- -0.008 ----- ----- ----- -0.775 RESID 9 (I): ----- -0.318 ----- ----- ----- -0.221 RESID 10 (L): ----- -0.067 ----- ----- ----- -0.640 RESID 11 (N): ----- -0.281 ----- ----- ----- -0.810 RESID 12 (N): ----- 0.598 ----- ----- ----- -0.285 RESID 13 (P): ----- -0.139 ----- ----- ----- ----- RESID 14 (N): ----- -0.198 ----- ----- ----- -0.064 RESID 15 (Q): ----- 0.639 ----- ----- ----- 0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 14 Average Difference: 0.066 +/- 0.485 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: 0.440 ppm Count: 12 Average Difference: 0.341 +/- 0.291 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.470 0.700 RESID 2 (C): H 7.978 7.978 8.244 -0.266 RESID 3 (C): HA 4.506 4.506 4.548 -0.042 RESID 3 (C): H 8.415 8.415 8.379 0.036 RESID 4 (S): HA 4.488 4.488 4.520 -0.032 RESID 4 (S): H 7.721 7.721 8.066 -0.345 RESID 5 (N): HA 4.144 4.144 4.917 -0.773 RESID 5 (N): H 7.668 7.668 8.130 -0.462 RESID 6 (P): HA 4.079 4.079 4.928 -0.849 RESID 7 (A): HA 4.048 4.048 4.305 -0.257 RESID 7 (A): H 7.752 7.752 7.886 -0.134 RESID 8 (C): HA 4.179 4.179 4.119 0.060 RESID 8 (C): H 7.758 7.758 8.565 -0.807 RESID 9 (I): HA 3.478 3.478 3.796 -0.318 RESID 9 (I): H 7.976 7.976 8.192 -0.216 RESID 10 (L): HA 3.945 3.945 4.077 -0.132 RESID 10 (L): H 7.335 7.335 7.937 -0.602 RESID 11 (N): HA 4.556 4.556 4.768 -0.212 RESID 11 (N): H 7.399 7.399 8.195 -0.796 RESID 12 (N): HA 5.072 5.072 4.515 0.557 RESID 12 (N): H 7.695 7.695 8.063 -0.368 RESID 13 (P): HA 4.282 4.282 4.537 -0.255 RESID 14 (N): HA 4.500 4.500 4.753 -0.253 RESID 14 (N): H 8.448 8.448 8.060 0.388 RESID 15 (Q): HA 4.740 4.740 4.496 0.244 RESID 15 (Q): H 7.823 7.823 8.020 -0.197 N HA C CA CB H RESID 3 (C): ----- -0.042 ----- ----- ----- 0.036 RESID 4 (S): ----- -0.032 ----- ----- ----- -0.345 RESID 5 (N): ----- -0.773 ----- ----- ----- -0.462 RESID 6 (P): ----- -0.849 ----- ----- ----- ----- RESID 7 (A): ----- -0.257 ----- ----- ----- -0.134 RESID 8 (C): ----- 0.060 ----- ----- ----- -0.807 RESID 9 (I): ----- -0.318 ----- ----- ----- -0.216 RESID 10 (L): ----- -0.132 ----- ----- ----- -0.602 RESID 11 (N): ----- -0.212 ----- ----- ----- -0.796 RESID 12 (N): ----- 0.557 ----- ----- ----- -0.368 RESID 13 (P): ----- -0.255 ----- ----- ----- ----- RESID 14 (N): ----- -0.253 ----- ----- ----- 0.388 RESID 15 (Q): ----- 0.244 ----- ----- ----- -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 14 Average Difference: 0.112 +/- 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: 0.451 ppm Count: 12 Average Difference: 0.314 +/- 0.338 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.475 0.695 RESID 2 (C): H 7.978 7.978 8.090 -0.112 RESID 3 (C): HA 4.506 4.506 4.500 0.006 RESID 3 (C): H 8.415 8.415 8.216 0.199 RESID 4 (S): HA 4.488 4.488 4.667 -0.179 RESID 4 (S): H 7.721 7.721 7.993 -0.272 RESID 5 (N): HA 4.144 4.144 4.966 -0.822 RESID 5 (N): H 7.668 7.668 7.974 -0.306 RESID 6 (P): HA 4.079 4.079 4.918 -0.839 RESID 7 (A): HA 4.048 4.048 4.475 -0.427 RESID 7 (A): H 7.752 7.752 8.123 -0.371 RESID 8 (C): HA 4.179 4.179 4.157 0.022 RESID 8 (C): H 7.758 7.758 8.372 -0.614 RESID 9 (I): HA 3.478 3.478 3.852 -0.374 RESID 9 (I): H 7.976 7.976 8.108 -0.132 RESID 10 (L): HA 3.945 3.945 4.119 -0.174 RESID 10 (L): H 7.335 7.335 7.682 -0.347 RESID 11 (N): HA 4.556 4.556 4.784 -0.228 RESID 11 (N): H 7.399 7.399 8.219 -0.820 RESID 12 (N): HA 5.072 5.072 4.521 0.551 RESID 12 (N): H 7.695 7.695 8.256 -0.561 RESID 13 (P): HA 4.282 4.282 4.382 -0.100 RESID 14 (N): HA 4.500 4.500 4.563 -0.063 RESID 14 (N): H 8.448 8.448 8.030 0.418 RESID 15 (Q): HA 4.740 4.740 4.175 0.565 RESID 15 (Q): H 7.823 7.823 8.403 -0.580 N HA C CA CB H RESID 3 (C): ----- 0.006 ----- ----- ----- 0.199 RESID 4 (S): ----- -0.179 ----- ----- ----- -0.272 RESID 5 (N): ----- -0.822 ----- ----- ----- -0.306 RESID 6 (P): ----- -0.839 ----- ----- ----- ----- RESID 7 (A): ----- -0.427 ----- ----- ----- -0.371 RESID 8 (C): ----- 0.022 ----- ----- ----- -0.614 RESID 9 (I): ----- -0.374 ----- ----- ----- -0.132 RESID 10 (L): ----- -0.174 ----- ----- ----- -0.347 RESID 11 (N): ----- -0.228 ----- ----- ----- -0.820 RESID 12 (N): ----- 0.551 ----- ----- ----- -0.561 RESID 13 (P): ----- -0.100 ----- ----- ----- ----- RESID 14 (N): ----- -0.063 ----- ----- ----- 0.418 RESID 15 (Q): ----- 0.565 ----- ----- ----- -0.580 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 14 Average Difference: 0.098 +/- 0.464 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: 0.445 ppm Count: 12 Average Difference: 0.292 +/- 0.350 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.491 0.679 RESID 2 (C): H 7.978 7.978 8.004 -0.026 RESID 3 (C): HA 4.506 4.506 4.454 0.052 RESID 3 (C): H 8.415 8.415 8.154 0.261 RESID 4 (S): HA 4.488 4.488 4.463 0.024 RESID 4 (S): H 7.721 7.721 8.081 -0.360 RESID 5 (N): HA 4.144 4.144 4.975 -0.831 RESID 5 (N): H 7.668 7.668 8.350 -0.682 RESID 6 (P): HA 4.079 4.079 4.907 -0.828 RESID 7 (A): HA 4.048 4.048 4.506 -0.458 RESID 7 (A): H 7.752 7.752 8.059 -0.307 RESID 8 (C): HA 4.179 4.179 4.128 0.051 RESID 8 (C): H 7.758 7.758 8.478 -0.720 RESID 9 (I): HA 3.478 3.478 3.792 -0.314 RESID 9 (I): H 7.976 7.976 8.075 -0.099 RESID 10 (L): HA 3.945 3.945 4.078 -0.133 RESID 10 (L): H 7.335 7.335 7.772 -0.437 RESID 11 (N): HA 4.556 4.556 4.671 -0.115 RESID 11 (N): H 7.399 7.399 8.018 -0.619 RESID 12 (N): HA 5.072 5.072 4.523 0.549 RESID 12 (N): H 7.695 7.695 8.398 -0.703 RESID 13 (P): HA 4.282 4.282 4.480 -0.198 RESID 14 (N): HA 4.500 4.500 4.789 -0.289 RESID 14 (N): H 8.448 8.448 8.297 0.150 RESID 15 (Q): HA 4.740 4.740 4.441 0.299 RESID 15 (Q): H 7.823 7.823 8.420 -0.597 N HA C CA CB H RESID 3 (C): ----- 0.052 ----- ----- ----- 0.261 RESID 4 (S): ----- 0.024 ----- ----- ----- -0.360 RESID 5 (N): ----- -0.831 ----- ----- ----- -0.682 RESID 6 (P): ----- -0.828 ----- ----- ----- ----- RESID 7 (A): ----- -0.458 ----- ----- ----- -0.307 RESID 8 (C): ----- 0.051 ----- ----- ----- -0.720 RESID 9 (I): ----- -0.314 ----- ----- ----- -0.099 RESID 10 (L): ----- -0.133 ----- ----- ----- -0.437 RESID 11 (N): ----- -0.115 ----- ----- ----- -0.619 RESID 12 (N): ----- 0.549 ----- ----- ----- -0.703 RESID 13 (P): ----- -0.198 ----- ----- ----- ----- RESID 14 (N): ----- -0.289 ----- ----- ----- 0.150 RESID 15 (Q): ----- 0.299 ----- ----- ----- -0.597 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 14 Average Difference: 0.108 +/- 0.441 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: 0.477 ppm Count: 12 Average Difference: 0.345 +/- 0.345 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.563 0.607 RESID 2 (C): H 7.978 7.978 8.542 -0.564 RESID 3 (C): HA 4.506 4.506 4.626 -0.120 RESID 3 (C): H 8.415 8.415 8.096 0.319 RESID 4 (S): HA 4.488 4.488 4.497 -0.009 RESID 4 (S): H 7.721 7.721 7.975 -0.254 RESID 5 (N): HA 4.144 4.144 5.001 -0.857 RESID 5 (N): H 7.668 7.668 8.094 -0.426 RESID 6 (P): HA 4.079 4.079 4.784 -0.705 RESID 7 (A): HA 4.048 4.048 4.210 -0.162 RESID 7 (A): H 7.752 7.752 8.400 -0.648 RESID 8 (C): HA 4.179 4.179 4.054 0.125 RESID 8 (C): H 7.758 7.758 8.288 -0.530 RESID 9 (I): HA 3.478 3.478 3.806 -0.328 RESID 9 (I): H 7.976 7.976 7.815 0.161 RESID 10 (L): HA 3.945 3.945 4.131 -0.186 RESID 10 (L): H 7.335 7.335 7.845 -0.510 RESID 11 (N): HA 4.556 4.556 4.819 -0.263 RESID 11 (N): H 7.399 7.399 7.829 -0.430 RESID 12 (N): HA 5.072 5.072 4.521 0.551 RESID 12 (N): H 7.695 7.695 8.480 -0.785 RESID 13 (P): HA 4.282 4.282 4.343 -0.061 RESID 14 (N): HA 4.500 4.500 4.707 -0.207 RESID 14 (N): H 8.448 8.448 7.774 0.674 RESID 15 (Q): HA 4.740 4.740 4.118 0.622 RESID 15 (Q): H 7.823 7.823 7.970 -0.147 N HA C CA CB H RESID 3 (C): ----- -0.120 ----- ----- ----- 0.319 RESID 4 (S): ----- -0.009 ----- ----- ----- -0.254 RESID 5 (N): ----- -0.857 ----- ----- ----- -0.426 RESID 6 (P): ----- -0.705 ----- ----- ----- ----- RESID 7 (A): ----- -0.162 ----- ----- ----- -0.648 RESID 8 (C): ----- 0.125 ----- ----- ----- -0.530 RESID 9 (I): ----- -0.328 ----- ----- ----- 0.161 RESID 10 (L): ----- -0.186 ----- ----- ----- -0.510 RESID 11 (N): ----- -0.263 ----- ----- ----- -0.430 RESID 12 (N): ----- 0.551 ----- ----- ----- -0.785 RESID 13 (P): ----- -0.061 ----- ----- ----- ----- RESID 14 (N): ----- -0.207 ----- ----- ----- 0.674 RESID 15 (Q): ----- 0.622 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 14 Average Difference: 0.071 +/- 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: 0.494 ppm Count: 12 Average Difference: 0.262 +/- 0.438 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.568 0.602 RESID 2 (C): H 7.978 7.978 8.003 -0.025 RESID 3 (C): HA 4.506 4.506 4.591 -0.085 RESID 3 (C): H 8.415 8.415 8.210 0.205 RESID 4 (S): HA 4.488 4.488 4.430 0.058 RESID 4 (S): H 7.721 7.721 7.875 -0.154 RESID 5 (N): HA 4.144 4.144 4.960 -0.816 RESID 5 (N): H 7.668 7.668 8.105 -0.437 RESID 6 (P): HA 4.079 4.079 4.915 -0.836 RESID 7 (A): HA 4.048 4.048 4.513 -0.465 RESID 7 (A): H 7.752 7.752 7.937 -0.185 RESID 8 (C): HA 4.179 4.179 4.269 -0.090 RESID 8 (C): H 7.758 7.758 8.329 -0.571 RESID 9 (I): HA 3.478 3.478 3.922 -0.444 RESID 9 (I): H 7.976 7.976 8.232 -0.256 RESID 10 (L): HA 3.945 3.945 4.228 -0.283 RESID 10 (L): H 7.335 7.335 7.874 -0.539 RESID 11 (N): HA 4.556 4.556 4.681 -0.125 RESID 11 (N): H 7.399 7.399 8.263 -0.864 RESID 12 (N): HA 5.072 5.072 4.523 0.549 RESID 12 (N): H 7.695 7.695 8.535 -0.840 RESID 13 (P): HA 4.282 4.282 4.570 -0.288 RESID 14 (N): HA 4.500 4.500 4.623 -0.123 RESID 14 (N): H 8.448 8.448 8.027 0.421 RESID 15 (Q): HA 4.740 4.740 4.189 0.551 RESID 15 (Q): H 7.823 7.823 8.490 -0.667 N HA C CA CB H RESID 3 (C): ----- -0.085 ----- ----- ----- 0.205 RESID 4 (S): ----- 0.058 ----- ----- ----- -0.154 RESID 5 (N): ----- -0.816 ----- ----- ----- -0.437 RESID 6 (P): ----- -0.836 ----- ----- ----- ----- RESID 7 (A): ----- -0.465 ----- ----- ----- -0.185 RESID 8 (C): ----- -0.090 ----- ----- ----- -0.571 RESID 9 (I): ----- -0.444 ----- ----- ----- -0.256 RESID 10 (L): ----- -0.283 ----- ----- ----- -0.539 RESID 11 (N): ----- -0.125 ----- ----- ----- -0.864 RESID 12 (N): ----- 0.549 ----- ----- ----- -0.840 RESID 13 (P): ----- -0.288 ----- ----- ----- ----- RESID 14 (N): ----- -0.123 ----- ----- ----- 0.421 RESID 15 (Q): ----- 0.551 ----- ----- ----- -0.667 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 14 Average Difference: 0.128 +/- 0.458 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: 0.504 ppm Count: 12 Average Difference: 0.326 +/- 0.401 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.581 0.589 RESID 2 (C): H 7.978 7.978 8.584 -0.606 RESID 3 (C): HA 4.506 4.506 4.422 0.084 RESID 3 (C): H 8.415 8.415 8.171 0.244 RESID 4 (S): HA 4.488 4.488 4.438 0.050 RESID 4 (S): H 7.721 7.721 7.854 -0.133 RESID 5 (N): HA 4.144 4.144 4.958 -0.814 RESID 5 (N): H 7.668 7.668 8.317 -0.649 RESID 6 (P): HA 4.079 4.079 4.912 -0.833 RESID 7 (A): HA 4.048 4.048 4.447 -0.399 RESID 7 (A): H 7.752 7.752 8.087 -0.335 RESID 8 (C): HA 4.179 4.179 4.170 0.009 RESID 8 (C): H 7.758 7.758 8.498 -0.740 RESID 9 (I): HA 3.478 3.478 3.853 -0.375 RESID 9 (I): H 7.976 7.976 8.259 -0.283 RESID 10 (L): HA 3.945 3.945 4.187 -0.242 RESID 10 (L): H 7.335 7.335 7.875 -0.540 RESID 11 (N): HA 4.556 4.556 4.710 -0.154 RESID 11 (N): H 7.399 7.399 8.090 -0.691 RESID 12 (N): HA 5.072 5.072 4.504 0.568 RESID 12 (N): H 7.695 7.695 8.647 -0.952 RESID 13 (P): HA 4.282 4.282 4.362 -0.080 RESID 14 (N): HA 4.500 4.500 4.573 -0.073 RESID 14 (N): H 8.448 8.448 7.954 0.494 RESID 15 (Q): HA 4.740 4.740 4.220 0.520 RESID 15 (Q): H 7.823 7.823 8.244 -0.421 N HA C CA CB H RESID 3 (C): ----- 0.084 ----- ----- ----- 0.244 RESID 4 (S): ----- 0.050 ----- ----- ----- -0.133 RESID 5 (N): ----- -0.814 ----- ----- ----- -0.649 RESID 6 (P): ----- -0.833 ----- ----- ----- ----- RESID 7 (A): ----- -0.399 ----- ----- ----- -0.335 RESID 8 (C): ----- 0.009 ----- ----- ----- -0.740 RESID 9 (I): ----- -0.375 ----- ----- ----- -0.283 RESID 10 (L): ----- -0.242 ----- ----- ----- -0.540 RESID 11 (N): ----- -0.154 ----- ----- ----- -0.691 RESID 12 (N): ----- 0.568 ----- ----- ----- -0.952 RESID 13 (P): ----- -0.080 ----- ----- ----- ----- RESID 14 (N): ----- -0.073 ----- ----- ----- 0.494 RESID 15 (Q): ----- 0.520 ----- ----- ----- -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 14 Average Difference: 0.082 +/- 0.448 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: 0.555 ppm Count: 12 Average Difference: 0.384 +/- 0.419 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.685 0.485 RESID 2 (C): H 7.978 7.978 8.397 -0.419 RESID 3 (C): HA 4.506 4.506 4.452 0.054 RESID 3 (C): H 8.415 8.415 8.293 0.122 RESID 4 (S): HA 4.488 4.488 4.537 -0.049 RESID 4 (S): H 7.721 7.721 7.989 -0.268 RESID 5 (N): HA 4.144 4.144 4.966 -0.822 RESID 5 (N): H 7.668 7.668 8.291 -0.623 RESID 6 (P): HA 4.079 4.079 4.921 -0.842 RESID 7 (A): HA 4.048 4.048 4.481 -0.433 RESID 7 (A): H 7.752 7.752 8.106 -0.354 RESID 8 (C): HA 4.179 4.179 4.208 -0.029 RESID 8 (C): H 7.758 7.758 8.484 -0.726 RESID 9 (I): HA 3.478 3.478 3.838 -0.360 RESID 9 (I): H 7.976 7.976 8.392 -0.416 RESID 10 (L): HA 3.945 3.945 4.062 -0.117 RESID 10 (L): H 7.335 7.335 7.765 -0.430 RESID 11 (N): HA 4.556 4.556 4.829 -0.273 RESID 11 (N): H 7.399 7.399 8.320 -0.921 RESID 12 (N): HA 5.072 5.072 4.482 0.590 RESID 12 (N): H 7.695 7.695 8.043 -0.348 RESID 13 (P): HA 4.282 4.282 4.462 -0.180 RESID 14 (N): HA 4.500 4.500 4.724 -0.224 RESID 14 (N): H 8.448 8.448 8.212 0.236 RESID 15 (Q): HA 4.740 4.740 4.428 0.312 RESID 15 (Q): H 7.823 7.823 7.815 0.008 N HA C CA CB H RESID 3 (C): ----- 0.054 ----- ----- ----- 0.122 RESID 4 (S): ----- -0.049 ----- ----- ----- -0.268 RESID 5 (N): ----- -0.822 ----- ----- ----- -0.623 RESID 6 (P): ----- -0.842 ----- ----- ----- ----- RESID 7 (A): ----- -0.433 ----- ----- ----- -0.354 RESID 8 (C): ----- -0.029 ----- ----- ----- -0.726 RESID 9 (I): ----- -0.360 ----- ----- ----- -0.416 RESID 10 (L): ----- -0.117 ----- ----- ----- -0.430 RESID 11 (N): ----- -0.273 ----- ----- ----- -0.921 RESID 12 (N): ----- 0.590 ----- ----- ----- -0.348 RESID 13 (P): ----- -0.180 ----- ----- ----- ----- RESID 14 (N): ----- -0.224 ----- ----- ----- 0.236 RESID 15 (Q): ----- 0.312 ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 14 Average Difference: 0.135 +/- 0.421 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: 0.473 ppm Count: 12 Average Difference: 0.345 +/- 0.338 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.512 0.658 RESID 2 (C): H 7.978 7.978 8.131 -0.153 RESID 3 (C): HA 4.506 4.506 4.523 -0.017 RESID 3 (C): H 8.415 8.415 8.241 0.174 RESID 4 (S): HA 4.488 4.488 4.493 -0.005 RESID 4 (S): H 7.721 7.721 7.695 0.026 RESID 5 (N): HA 4.144 4.144 4.894 -0.750 RESID 5 (N): H 7.668 7.668 8.307 -0.639 RESID 6 (P): HA 4.079 4.079 4.557 -0.478 RESID 7 (A): HA 4.048 4.048 4.345 -0.297 RESID 7 (A): H 7.752 7.752 7.795 -0.043 RESID 8 (C): HA 4.179 4.179 4.109 0.070 RESID 8 (C): H 7.758 7.758 8.528 -0.770 RESID 9 (I): HA 3.478 3.478 3.808 -0.330 RESID 9 (I): H 7.976 7.976 8.130 -0.154 RESID 10 (L): HA 3.945 3.945 4.098 -0.153 RESID 10 (L): H 7.335 7.335 7.891 -0.556 RESID 11 (N): HA 4.556 4.556 4.824 -0.268 RESID 11 (N): H 7.399 7.399 8.136 -0.737 RESID 12 (N): HA 5.072 5.072 4.460 0.612 RESID 12 (N): H 7.695 7.695 8.408 -0.713 RESID 13 (P): HA 4.282 4.282 4.395 -0.113 RESID 14 (N): HA 4.500 4.500 4.579 -0.079 RESID 14 (N): H 8.448 8.448 7.985 0.463 RESID 15 (Q): HA 4.740 4.740 4.186 0.554 RESID 15 (Q): H 7.823 7.823 8.380 -0.557 N HA C CA CB H RESID 3 (C): ----- -0.017 ----- ----- ----- 0.174 RESID 4 (S): ----- -0.005 ----- ----- ----- 0.026 RESID 5 (N): ----- -0.750 ----- ----- ----- -0.639 RESID 6 (P): ----- -0.478 ----- ----- ----- ----- RESID 7 (A): ----- -0.297 ----- ----- ----- -0.043 RESID 8 (C): ----- 0.070 ----- ----- ----- -0.770 RESID 9 (I): ----- -0.330 ----- ----- ----- -0.154 RESID 10 (L): ----- -0.153 ----- ----- ----- -0.556 RESID 11 (N): ----- -0.268 ----- ----- ----- -0.737 RESID 12 (N): ----- 0.612 ----- ----- ----- -0.713 RESID 13 (P): ----- -0.113 ----- ----- ----- ----- RESID 14 (N): ----- -0.079 ----- ----- ----- 0.463 RESID 15 (Q): ----- 0.554 ----- ----- ----- -0.557 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 14 Average Difference: 0.042 +/- 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: 0.497 ppm Count: 12 Average Difference: 0.305 +/- 0.410 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.507 0.663 RESID 2 (C): H 7.978 7.978 8.040 -0.062 RESID 3 (C): HA 4.506 4.506 4.601 -0.095 RESID 3 (C): H 8.415 8.415 7.882 0.533 RESID 4 (S): HA 4.488 4.488 4.497 -0.009 RESID 4 (S): H 7.721 7.721 7.947 -0.226 RESID 5 (N): HA 4.144 4.144 4.640 -0.496 RESID 5 (N): H 7.668 7.668 8.214 -0.546 RESID 6 (P): HA 4.079 4.079 4.754 -0.675 RESID 7 (A): HA 4.048 4.048 4.469 -0.421 RESID 7 (A): H 7.752 7.752 8.026 -0.274 RESID 8 (C): HA 4.179 4.179 4.232 -0.053 RESID 8 (C): H 7.758 7.758 8.463 -0.705 RESID 9 (I): HA 3.478 3.478 3.828 -0.350 RESID 9 (I): H 7.976 7.976 8.216 -0.240 RESID 10 (L): HA 3.945 3.945 4.035 -0.090 RESID 10 (L): H 7.335 7.335 7.876 -0.541 RESID 11 (N): HA 4.556 4.556 4.732 -0.176 RESID 11 (N): H 7.399 7.399 8.061 -0.662 RESID 12 (N): HA 5.072 5.072 4.504 0.568 RESID 12 (N): H 7.695 7.695 8.071 -0.376 RESID 13 (P): HA 4.282 4.282 4.478 -0.196 RESID 14 (N): HA 4.500 4.500 4.580 -0.080 RESID 14 (N): H 8.448 8.448 7.928 0.520 RESID 15 (Q): HA 4.740 4.740 4.171 0.569 RESID 15 (Q): H 7.823 7.823 8.325 -0.502 N HA C CA CB H RESID 3 (C): ----- -0.095 ----- ----- ----- 0.533 RESID 4 (S): ----- -0.009 ----- ----- ----- -0.226 RESID 5 (N): ----- -0.496 ----- ----- ----- -0.546 RESID 6 (P): ----- -0.675 ----- ----- ----- ----- RESID 7 (A): ----- -0.421 ----- ----- ----- -0.274 RESID 8 (C): ----- -0.053 ----- ----- ----- -0.705 RESID 9 (I): ----- -0.350 ----- ----- ----- -0.240 RESID 10 (L): ----- -0.090 ----- ----- ----- -0.541 RESID 11 (N): ----- -0.176 ----- ----- ----- -0.662 RESID 12 (N): ----- 0.568 ----- ----- ----- -0.376 RESID 13 (P): ----- -0.196 ----- ----- ----- ----- RESID 14 (N): ----- -0.080 ----- ----- ----- 0.520 RESID 15 (Q): ----- 0.569 ----- ----- ----- -0.502 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 14 Average Difference: 0.060 +/- 0.405 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: 0.471 ppm Count: 12 Average Difference: 0.257 +/- 0.412 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.612 0.558 RESID 2 (C): H 7.978 7.978 8.599 -0.621 RESID 3 (C): HA 4.506 4.506 4.597 -0.091 RESID 3 (C): H 8.415 8.415 7.803 0.612 RESID 4 (S): HA 4.488 4.488 4.559 -0.071 RESID 4 (S): H 7.721 7.721 7.924 -0.203 RESID 5 (N): HA 4.144 4.144 4.594 -0.450 RESID 5 (N): H 7.668 7.668 8.323 -0.655 RESID 6 (P): HA 4.079 4.079 4.735 -0.656 RESID 7 (A): HA 4.048 4.048 4.461 -0.413 RESID 7 (A): H 7.752 7.752 8.043 -0.291 RESID 8 (C): HA 4.179 4.179 4.267 -0.088 RESID 8 (C): H 7.758 7.758 8.290 -0.532 RESID 9 (I): HA 3.478 3.478 3.842 -0.364 RESID 9 (I): H 7.976 7.976 8.273 -0.297 RESID 10 (L): HA 3.945 3.945 4.031 -0.086 RESID 10 (L): H 7.335 7.335 8.051 -0.716 RESID 11 (N): HA 4.556 4.556 4.881 -0.325 RESID 11 (N): H 7.399 7.399 8.044 -0.645 RESID 12 (N): HA 5.072 5.072 4.462 0.610 RESID 12 (N): H 7.695 7.695 7.922 -0.227 RESID 13 (P): HA 4.282 4.282 4.532 -0.250 RESID 14 (N): HA 4.500 4.500 4.580 -0.080 RESID 14 (N): H 8.448 8.448 7.982 0.466 RESID 15 (Q): HA 4.740 4.740 4.133 0.607 RESID 15 (Q): H 7.823 7.823 8.361 -0.538 N HA C CA CB H RESID 3 (C): ----- -0.091 ----- ----- ----- 0.612 RESID 4 (S): ----- -0.071 ----- ----- ----- -0.203 RESID 5 (N): ----- -0.450 ----- ----- ----- -0.655 RESID 6 (P): ----- -0.656 ----- ----- ----- ----- RESID 7 (A): ----- -0.413 ----- ----- ----- -0.291 RESID 8 (C): ----- -0.088 ----- ----- ----- -0.532 RESID 9 (I): ----- -0.364 ----- ----- ----- -0.297 RESID 10 (L): ----- -0.086 ----- ----- ----- -0.716 RESID 11 (N): ----- -0.325 ----- ----- ----- -0.645 RESID 12 (N): ----- 0.610 ----- ----- ----- -0.227 RESID 13 (P): ----- -0.250 ----- ----- ----- ----- RESID 14 (N): ----- -0.080 ----- ----- ----- 0.466 RESID 15 (Q): ----- 0.607 ----- ----- ----- -0.538 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 14 Average Difference: 0.078 +/- 0.402 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: 0.514 ppm Count: 12 Average Difference: 0.304 +/- 0.433 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.445 0.725 RESID 2 (C): H 7.978 7.978 8.507 -0.529 RESID 3 (C): HA 4.506 4.506 4.658 -0.152 RESID 3 (C): H 8.415 8.415 8.171 0.244 RESID 4 (S): HA 4.488 4.488 4.499 -0.011 RESID 4 (S): H 7.721 7.721 7.587 0.134 RESID 5 (N): HA 4.144 4.144 5.016 -0.872 RESID 5 (N): H 7.668 7.668 8.480 -0.812 RESID 6 (P): HA 4.079 4.079 4.840 -0.761 RESID 7 (A): HA 4.048 4.048 4.452 -0.404 RESID 7 (A): H 7.752 7.752 8.046 -0.294 RESID 8 (C): HA 4.179 4.179 4.151 0.028 RESID 8 (C): H 7.758 7.758 8.327 -0.569 RESID 9 (I): HA 3.478 3.478 3.794 -0.316 RESID 9 (I): H 7.976 7.976 8.142 -0.166 RESID 10 (L): HA 3.945 3.945 3.996 -0.051 RESID 10 (L): H 7.335 7.335 7.841 -0.506 RESID 11 (N): HA 4.556 4.556 4.789 -0.233 RESID 11 (N): H 7.399 7.399 7.922 -0.523 RESID 12 (N): HA 5.072 5.072 4.463 0.609 RESID 12 (N): H 7.695 7.695 8.144 -0.449 RESID 13 (P): HA 4.282 4.282 4.450 -0.168 RESID 14 (N): HA 4.500 4.500 4.581 -0.081 RESID 14 (N): H 8.448 8.448 7.980 0.468 RESID 15 (Q): HA 4.740 4.740 4.170 0.570 RESID 15 (Q): H 7.823 7.823 8.352 -0.529 N HA C CA CB H RESID 3 (C): ----- -0.152 ----- ----- ----- 0.244 RESID 4 (S): ----- -0.011 ----- ----- ----- 0.134 RESID 5 (N): ----- -0.872 ----- ----- ----- -0.812 RESID 6 (P): ----- -0.761 ----- ----- ----- ----- RESID 7 (A): ----- -0.404 ----- ----- ----- -0.294 RESID 8 (C): ----- 0.028 ----- ----- ----- -0.569 RESID 9 (I): ----- -0.316 ----- ----- ----- -0.166 RESID 10 (L): ----- -0.051 ----- ----- ----- -0.506 RESID 11 (N): ----- -0.233 ----- ----- ----- -0.523 RESID 12 (N): ----- 0.609 ----- ----- ----- -0.449 RESID 13 (P): ----- -0.168 ----- ----- ----- ----- RESID 14 (N): ----- -0.081 ----- ----- ----- 0.468 RESID 15 (Q): ----- 0.570 ----- ----- ----- -0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 14 Average Difference: 0.080 +/- 0.468 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: 0.473 ppm Count: 12 Average Difference: 0.294 +/- 0.387 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.170 5.170 4.241 0.929 RESID 2 (C): H 7.978 7.978 8.508 -0.530 RESID 3 (C): HA 4.506 4.506 4.330 0.176 RESID 3 (C): H 8.415 8.415 8.239 0.176 RESID 4 (S): HA 4.488 4.488 4.458 0.030 RESID 4 (S): H 7.721 7.721 8.136 -0.415 RESID 5 (N): HA 4.144 4.144 4.932 -0.788 RESID 5 (N): H 7.668 7.668 8.151 -0.483 RESID 6 (P): HA 4.079 4.079 4.905 -0.826 RESID 7 (A): HA 4.048 4.048 4.493 -0.445 RESID 7 (A): H 7.752 7.752 8.114 -0.362 RESID 8 (C): HA 4.179 4.179 4.159 0.020 RESID 8 (C): H 7.758 7.758 8.105 -0.347 RESID 9 (I): HA 3.478 3.478 3.851 -0.373 RESID 9 (I): H 7.976 7.976 8.182 -0.206 RESID 10 (L): HA 3.945 3.945 4.117 -0.172 RESID 10 (L): H 7.335 7.335 8.161 -0.826 RESID 11 (N): HA 4.556 4.556 4.764 -0.208 RESID 11 (N): H 7.399 7.399 7.706 -0.307 RESID 12 (N): HA 5.072 5.072 4.543 0.529 RESID 12 (N): H 7.695 7.695 8.604 -0.909 RESID 13 (P): HA 4.282 4.282 4.335 -0.053 RESID 14 (N): HA 4.500 4.500 4.614 -0.114 RESID 14 (N): H 8.448 8.448 7.918 0.530 RESID 15 (Q): HA 4.740 4.740 4.127 0.613 RESID 15 (Q): H 7.823 7.823 8.060 -0.237 N HA C CA CB H RESID 3 (C): ----- 0.176 ----- ----- ----- 0.176 RESID 4 (S): ----- 0.030 ----- ----- ----- -0.415 RESID 5 (N): ----- -0.788 ----- ----- ----- -0.483 RESID 6 (P): ----- -0.826 ----- ----- ----- ----- RESID 7 (A): ----- -0.445 ----- ----- ----- -0.362 RESID 8 (C): ----- 0.020 ----- ----- ----- -0.347 RESID 9 (I): ----- -0.373 ----- ----- ----- -0.206 RESID 10 (L): ----- -0.172 ----- ----- ----- -0.826 RESID 11 (N): ----- -0.208 ----- ----- ----- -0.307 RESID 12 (N): ----- 0.529 ----- ----- ----- -0.909 RESID 13 (P): ----- -0.053 ----- ----- ----- ----- RESID 14 (N): ----- -0.114 ----- ----- ----- 0.530 RESID 15 (Q): ----- 0.613 ----- ----- ----- -0.237 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 14 Average Difference: 0.049 +/- 0.500 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: 0.496 ppm Count: 12 Average Difference: 0.326 +/- 0.390 ppm