For BMRB entry 19932: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.564 -0.362 RESID 4 (S): H 7.502 7.502 8.307 -0.805 RESID 5 (D): HA 4.662 4.662 5.027 -0.365 RESID 5 (D): H 7.282 7.282 8.076 -0.794 RESID 6 (P): HA 4.122 4.122 4.233 -0.111 RESID 7 (R): HA 3.967 3.967 4.438 -0.471 RESID 7 (R): H 8.158 8.158 8.653 -0.495 RESID 8 (C): HA 4.103 4.103 4.368 -0.265 RESID 8 (C): H 7.513 7.513 8.442 -0.929 RESID 9 (A): HA 3.848 3.848 3.986 -0.138 RESID 9 (A): H 7.805 7.805 8.379 -0.574 RESID 10 (W): HA 4.421 4.421 4.349 0.072 RESID 10 (W): H 7.454 7.454 7.574 -0.120 RESID 11 (R): HA 3.898 3.898 4.234 -0.336 RESID 11 (R): H 7.694 7.694 7.042 0.652 N HA C CA CB H RESID 5 (D): ----- -0.365 ----- ----- ----- -0.794 RESID 6 (P): ----- -0.111 ----- ----- ----- ----- RESID 7 (R): ----- -0.471 ----- ----- ----- -0.495 RESID 8 (C): ----- -0.265 ----- ----- ----- -0.929 RESID 9 (A): ----- -0.138 ----- ----- ----- -0.574 RESID 10 (W): ----- 0.072 ----- ----- ----- -0.120 RESID 11 (R): ----- -0.336 ----- ----- ----- 0.652 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 8 Average Difference: 0.247 +/- 0.176 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: 0.671 ppm Count: 7 Average Difference: 0.438 +/- 0.550 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.480 -0.278 RESID 4 (S): H 7.502 7.502 8.204 -0.702 RESID 5 (D): HA 4.662 4.662 5.036 -0.374 RESID 5 (D): H 7.282 7.282 7.873 -0.591 RESID 6 (P): HA 4.122 4.122 4.167 -0.045 RESID 7 (R): HA 3.967 3.967 4.175 -0.208 RESID 7 (R): H 8.158 8.158 8.459 -0.301 RESID 8 (C): HA 4.103 4.103 4.751 -0.648 RESID 8 (C): H 7.513 7.513 8.156 -0.643 RESID 9 (A): HA 3.848 3.848 4.043 -0.195 RESID 9 (A): H 7.805 7.805 8.472 -0.667 RESID 10 (W): HA 4.421 4.421 4.177 0.244 RESID 10 (W): H 7.454 7.454 7.758 -0.304 RESID 11 (R): HA 3.898 3.898 4.624 -0.726 RESID 11 (R): H 7.694 7.694 8.142 -0.448 N HA C CA CB H RESID 5 (D): ----- -0.374 ----- ----- ----- -0.591 RESID 6 (P): ----- -0.045 ----- ----- ----- ----- RESID 7 (R): ----- -0.208 ----- ----- ----- -0.301 RESID 8 (C): ----- -0.648 ----- ----- ----- -0.643 RESID 9 (A): ----- -0.195 ----- ----- ----- -0.667 RESID 10 (W): ----- 0.244 ----- ----- ----- -0.304 RESID 11 (R): ----- -0.726 ----- ----- ----- -0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 8 Average Difference: 0.279 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.546 ppm Count: 7 Average Difference: 0.522 +/- 0.171 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.477 -0.275 RESID 4 (S): H 7.502 7.502 8.343 -0.841 RESID 5 (D): HA 4.662 4.662 5.075 -0.413 RESID 5 (D): H 7.282 7.282 8.006 -0.724 RESID 6 (P): HA 4.122 4.122 4.221 -0.099 RESID 7 (R): HA 3.967 3.967 4.309 -0.342 RESID 7 (R): H 8.158 8.158 8.542 -0.384 RESID 8 (C): HA 4.103 4.103 4.746 -0.643 RESID 8 (C): H 7.513 7.513 8.128 -0.615 RESID 9 (A): HA 3.848 3.848 3.996 -0.148 RESID 9 (A): H 7.805 7.805 8.569 -0.764 RESID 10 (W): HA 4.421 4.421 4.235 0.186 RESID 10 (W): H 7.454 7.454 7.690 -0.236 RESID 11 (R): HA 3.898 3.898 4.604 -0.706 RESID 11 (R): H 7.694 7.694 7.899 -0.205 N HA C CA CB H RESID 5 (D): ----- -0.413 ----- ----- ----- -0.724 RESID 6 (P): ----- -0.099 ----- ----- ----- ----- RESID 7 (R): ----- -0.342 ----- ----- ----- -0.384 RESID 8 (C): ----- -0.643 ----- ----- ----- -0.615 RESID 9 (A): ----- -0.148 ----- ----- ----- -0.764 RESID 10 (W): ----- 0.186 ----- ----- ----- -0.236 RESID 11 (R): ----- -0.706 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 8 Average Difference: 0.305 +/- 0.292 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: 0.590 ppm Count: 7 Average Difference: 0.538 +/- 0.261 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.579 -0.377 RESID 4 (S): H 7.502 7.502 8.304 -0.802 RESID 5 (D): HA 4.662 4.662 5.004 -0.342 RESID 5 (D): H 7.282 7.282 7.944 -0.662 RESID 6 (P): HA 4.122 4.122 4.292 -0.170 RESID 7 (R): HA 3.967 3.967 4.459 -0.492 RESID 7 (R): H 8.158 8.158 8.110 0.048 RESID 8 (C): HA 4.103 4.103 4.621 -0.518 RESID 8 (C): H 7.513 7.513 8.402 -0.889 RESID 9 (A): HA 3.848 3.848 3.973 -0.125 RESID 9 (A): H 7.805 7.805 8.560 -0.755 RESID 10 (W): HA 4.421 4.421 4.361 0.060 RESID 10 (W): H 7.454 7.454 8.099 -0.645 RESID 11 (R): HA 3.898 3.898 3.837 0.061 RESID 11 (R): H 7.694 7.694 6.889 0.805 N HA C CA CB H RESID 5 (D): ----- -0.342 ----- ----- ----- -0.662 RESID 6 (P): ----- -0.170 ----- ----- ----- ----- RESID 7 (R): ----- -0.492 ----- ----- ----- 0.048 RESID 8 (C): ----- -0.518 ----- ----- ----- -0.889 RESID 9 (A): ----- -0.125 ----- ----- ----- -0.755 RESID 10 (W): ----- 0.060 ----- ----- ----- -0.645 RESID 11 (R): ----- 0.061 ----- ----- ----- 0.805 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 8 Average Difference: 0.238 +/- 0.229 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: 0.708 ppm Count: 7 Average Difference: 0.414 +/- 0.620 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.487 -0.285 RESID 4 (S): H 7.502 7.502 8.112 -0.610 RESID 5 (D): HA 4.662 4.662 5.002 -0.340 RESID 5 (D): H 7.282 7.282 7.845 -0.563 RESID 6 (P): HA 4.122 4.122 4.335 -0.213 RESID 7 (R): HA 3.967 3.967 4.605 -0.638 RESID 7 (R): H 8.158 8.158 8.108 0.050 RESID 8 (C): HA 4.103 4.103 4.703 -0.600 RESID 8 (C): H 7.513 7.513 8.283 -0.770 RESID 9 (A): HA 3.848 3.848 4.025 -0.177 RESID 9 (A): H 7.805 7.805 8.490 -0.685 RESID 10 (W): HA 4.421 4.421 4.449 -0.028 RESID 10 (W): H 7.454 7.454 7.754 -0.300 RESID 11 (R): HA 3.898 3.898 3.844 0.054 RESID 11 (R): H 7.694 7.694 6.981 0.713 N HA C CA CB H RESID 5 (D): ----- -0.340 ----- ----- ----- -0.563 RESID 6 (P): ----- -0.213 ----- ----- ----- ----- RESID 7 (R): ----- -0.638 ----- ----- ----- 0.050 RESID 8 (C): ----- -0.600 ----- ----- ----- -0.770 RESID 9 (A): ----- -0.177 ----- ----- ----- -0.685 RESID 10 (W): ----- -0.028 ----- ----- ----- -0.300 RESID 11 (R): ----- 0.054 ----- ----- ----- 0.713 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 8 Average Difference: 0.278 +/- 0.246 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: 0.580 ppm Count: 7 Average Difference: 0.309 +/- 0.530 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.513 -0.311 RESID 4 (S): H 7.502 7.502 8.214 -0.712 RESID 5 (D): HA 4.662 4.662 5.013 -0.351 RESID 5 (D): H 7.282 7.282 7.842 -0.560 RESID 6 (P): HA 4.122 4.122 4.316 -0.194 RESID 7 (R): HA 3.967 3.967 4.403 -0.436 RESID 7 (R): H 8.158 8.158 8.377 -0.219 RESID 8 (C): HA 4.103 4.103 4.357 -0.254 RESID 8 (C): H 7.513 7.513 8.449 -0.936 RESID 9 (A): HA 3.848 3.848 3.970 -0.122 RESID 9 (A): H 7.805 7.805 8.419 -0.614 RESID 10 (W): HA 4.421 4.421 4.378 0.043 RESID 10 (W): H 7.454 7.454 7.926 -0.472 RESID 11 (R): HA 3.898 3.898 4.023 -0.125 RESID 11 (R): H 7.694 7.694 7.046 0.648 N HA C CA CB H RESID 5 (D): ----- -0.351 ----- ----- ----- -0.560 RESID 6 (P): ----- -0.194 ----- ----- ----- ----- RESID 7 (R): ----- -0.436 ----- ----- ----- -0.219 RESID 8 (C): ----- -0.254 ----- ----- ----- -0.936 RESID 9 (A): ----- -0.122 ----- ----- ----- -0.614 RESID 10 (W): ----- 0.043 ----- ----- ----- -0.472 RESID 11 (R): ----- -0.125 ----- ----- ----- 0.648 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 8 Average Difference: 0.219 +/- 0.152 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: 0.629 ppm Count: 7 Average Difference: 0.409 +/- 0.515 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.567 -0.365 RESID 4 (S): H 7.502 7.502 8.099 -0.597 RESID 5 (D): HA 4.662 4.662 5.020 -0.358 RESID 5 (D): H 7.282 7.282 7.929 -0.647 RESID 6 (P): HA 4.122 4.122 4.426 -0.304 RESID 7 (R): HA 3.967 3.967 4.901 -0.934 RESID 7 (R): H 8.158 8.158 7.993 0.165 RESID 8 (C): HA 4.103 4.103 4.588 -0.485 RESID 8 (C): H 7.513 7.513 8.632 -1.119 RESID 9 (A): HA 3.848 3.848 3.976 -0.128 RESID 9 (A): H 7.805 7.805 8.482 -0.677 RESID 10 (W): HA 4.421 4.421 4.352 0.069 RESID 10 (W): H 7.454 7.454 7.983 -0.529 RESID 11 (R): HA 3.898 3.898 3.956 -0.058 RESID 11 (R): H 7.694 7.694 6.795 0.899 N HA C CA CB H RESID 5 (D): ----- -0.358 ----- ----- ----- -0.647 RESID 6 (P): ----- -0.304 ----- ----- ----- ----- RESID 7 (R): ----- -0.934 ----- ----- ----- 0.165 RESID 8 (C): ----- -0.485 ----- ----- ----- -1.119 RESID 9 (A): ----- -0.128 ----- ----- ----- -0.677 RESID 10 (W): ----- 0.069 ----- ----- ----- -0.529 RESID 11 (R): ----- -0.058 ----- ----- ----- 0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 8 Average Difference: 0.320 +/- 0.308 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: 0.717 ppm Count: 7 Average Difference: 0.358 +/- 0.671 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.491 -0.289 RESID 4 (S): H 7.502 7.502 8.189 -0.687 RESID 5 (D): HA 4.662 4.662 4.987 -0.325 RESID 5 (D): H 7.282 7.282 7.752 -0.470 RESID 6 (P): HA 4.122 4.122 4.394 -0.272 RESID 7 (R): HA 3.967 3.967 4.895 -0.928 RESID 7 (R): H 8.158 8.158 8.848 -0.690 RESID 8 (C): HA 4.103 4.103 4.919 -0.816 RESID 8 (C): H 7.513 7.513 7.807 -0.294 RESID 9 (A): HA 3.848 3.848 3.979 -0.131 RESID 9 (A): H 7.805 7.805 7.958 -0.153 RESID 10 (W): HA 4.421 4.421 4.372 0.049 RESID 10 (W): H 7.454 7.454 7.852 -0.398 RESID 11 (R): HA 3.898 3.898 3.741 0.157 RESID 11 (R): H 7.694 7.694 6.824 0.870 N HA C CA CB H RESID 5 (D): ----- -0.325 ----- ----- ----- -0.470 RESID 6 (P): ----- -0.272 ----- ----- ----- ----- RESID 7 (R): ----- -0.928 ----- ----- ----- -0.690 RESID 8 (C): ----- -0.816 ----- ----- ----- -0.294 RESID 9 (A): ----- -0.131 ----- ----- ----- -0.153 RESID 10 (W): ----- 0.049 ----- ----- ----- -0.398 RESID 11 (R): ----- 0.157 ----- ----- ----- 0.870 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 8 Average Difference: 0.319 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.560 ppm Count: 7 Average Difference: 0.261 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.510 -0.308 RESID 4 (S): H 7.502 7.502 7.867 -0.365 RESID 5 (D): HA 4.662 4.662 4.896 -0.234 RESID 5 (D): H 7.282 7.282 7.907 -0.625 RESID 6 (P): HA 4.122 4.122 4.367 -0.245 RESID 7 (R): HA 3.967 3.967 4.853 -0.886 RESID 7 (R): H 8.158 8.158 8.617 -0.459 RESID 8 (C): HA 4.103 4.103 4.825 -0.722 RESID 8 (C): H 7.513 7.513 7.728 -0.215 RESID 9 (A): HA 3.848 3.848 4.246 -0.398 RESID 9 (A): H 7.805 7.805 7.598 0.207 RESID 10 (W): HA 4.421 4.421 4.471 -0.050 RESID 10 (W): H 7.454 7.454 7.788 -0.334 RESID 11 (R): HA 3.898 3.898 4.451 -0.553 RESID 11 (R): H 7.694 7.694 7.624 0.070 N HA C CA CB H RESID 5 (D): ----- -0.234 ----- ----- ----- -0.625 RESID 6 (P): ----- -0.245 ----- ----- ----- ----- RESID 7 (R): ----- -0.886 ----- ----- ----- -0.459 RESID 8 (C): ----- -0.722 ----- ----- ----- -0.215 RESID 9 (A): ----- -0.398 ----- ----- ----- 0.207 RESID 10 (W): ----- -0.050 ----- ----- ----- -0.334 RESID 11 (R): ----- -0.553 ----- ----- ----- 0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 8 Average Difference: 0.424 +/- 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: 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: 0.366 ppm Count: 7 Average Difference: 0.246 +/- 0.294 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.541 -0.339 RESID 4 (S): H 7.502 7.502 8.360 -0.858 RESID 5 (D): HA 4.662 4.662 4.980 -0.318 RESID 5 (D): H 7.282 7.282 7.772 -0.490 RESID 6 (P): HA 4.122 4.122 4.374 -0.252 RESID 7 (R): HA 3.967 3.967 4.834 -0.867 RESID 7 (R): H 8.158 8.158 8.539 -0.381 RESID 8 (C): HA 4.103 4.103 4.120 -0.017 RESID 8 (C): H 7.513 7.513 7.698 -0.185 RESID 9 (A): HA 3.848 3.848 3.955 -0.107 RESID 9 (A): H 7.805 7.805 7.498 0.307 RESID 10 (W): HA 4.421 4.421 4.443 -0.022 RESID 10 (W): H 7.454 7.454 7.669 -0.215 RESID 11 (R): HA 3.898 3.898 4.286 -0.388 RESID 11 (R): H 7.694 7.694 6.840 0.854 N HA C CA CB H RESID 5 (D): ----- -0.318 ----- ----- ----- -0.490 RESID 6 (P): ----- -0.252 ----- ----- ----- ----- RESID 7 (R): ----- -0.867 ----- ----- ----- -0.381 RESID 8 (C): ----- -0.017 ----- ----- ----- -0.185 RESID 9 (A): ----- -0.107 ----- ----- ----- 0.307 RESID 10 (W): ----- -0.022 ----- ----- ----- -0.215 RESID 11 (R): ----- -0.388 ----- ----- ----- 0.854 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 8 Average Difference: 0.289 +/- 0.274 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: 0.538 ppm Count: 7 Average Difference: 0.138 +/- 0.562 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.540 -0.338 RESID 4 (S): H 7.502 7.502 8.342 -0.840 RESID 5 (D): HA 4.662 4.662 4.911 -0.249 RESID 5 (D): H 7.282 7.282 7.820 -0.538 RESID 6 (P): HA 4.122 4.122 4.334 -0.212 RESID 7 (R): HA 3.967 3.967 4.693 -0.726 RESID 7 (R): H 8.158 8.158 8.985 -0.827 RESID 8 (C): HA 4.103 4.103 4.493 -0.390 RESID 8 (C): H 7.513 7.513 7.645 -0.132 RESID 9 (A): HA 3.848 3.848 3.904 -0.056 RESID 9 (A): H 7.805 7.805 7.568 0.237 RESID 10 (W): HA 4.421 4.421 4.422 -0.001 RESID 10 (W): H 7.454 7.454 7.684 -0.230 RESID 11 (R): HA 3.898 3.898 4.252 -0.354 RESID 11 (R): H 7.694 7.694 6.993 0.701 N HA C CA CB H RESID 5 (D): ----- -0.249 ----- ----- ----- -0.538 RESID 6 (P): ----- -0.212 ----- ----- ----- ----- RESID 7 (R): ----- -0.726 ----- ----- ----- -0.827 RESID 8 (C): ----- -0.390 ----- ----- ----- -0.132 RESID 9 (A): ----- -0.056 ----- ----- ----- 0.237 RESID 10 (W): ----- -0.001 ----- ----- ----- -0.230 RESID 11 (R): ----- -0.354 ----- ----- ----- 0.701 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 8 Average Difference: 0.291 +/- 0.224 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: 0.573 ppm Count: 7 Average Difference: 0.233 +/- 0.565 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.460 -0.258 RESID 4 (S): H 7.502 7.502 8.376 -0.874 RESID 5 (D): HA 4.662 4.662 5.055 -0.393 RESID 5 (D): H 7.282 7.282 7.900 -0.618 RESID 6 (P): HA 4.122 4.122 4.323 -0.201 RESID 7 (R): HA 3.967 3.967 4.368 -0.401 RESID 7 (R): H 8.158 8.158 8.300 -0.142 RESID 8 (C): HA 4.103 4.103 4.797 -0.694 RESID 8 (C): H 7.513 7.513 8.104 -0.591 RESID 9 (A): HA 3.848 3.848 4.043 -0.195 RESID 9 (A): H 7.805 7.805 8.697 -0.892 RESID 10 (W): HA 4.421 4.421 4.197 0.224 RESID 10 (W): H 7.454 7.454 7.835 -0.381 RESID 11 (R): HA 3.898 3.898 4.630 -0.732 RESID 11 (R): H 7.694 7.694 8.087 -0.393 N HA C CA CB H RESID 5 (D): ----- -0.393 ----- ----- ----- -0.618 RESID 6 (P): ----- -0.201 ----- ----- ----- ----- RESID 7 (R): ----- -0.401 ----- ----- ----- -0.142 RESID 8 (C): ----- -0.694 ----- ----- ----- -0.591 RESID 9 (A): ----- -0.195 ----- ----- ----- -0.892 RESID 10 (W): ----- 0.224 ----- ----- ----- -0.381 RESID 11 (R): ----- -0.732 ----- ----- ----- -0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 8 Average Difference: 0.331 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.611 ppm Count: 7 Average Difference: 0.556 +/- 0.273 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.394 -0.192 RESID 4 (S): H 7.502 7.502 8.172 -0.670 RESID 5 (D): HA 4.662 4.662 4.855 -0.193 RESID 5 (D): H 7.282 7.282 7.657 -0.375 RESID 6 (P): HA 4.122 4.122 4.282 -0.160 RESID 7 (R): HA 3.967 3.967 4.440 -0.473 RESID 7 (R): H 8.158 8.158 8.703 -0.545 RESID 8 (C): HA 4.103 4.103 2.744 1.359 RESID 8 (C): H 7.513 7.513 7.780 -0.267 RESID 9 (A): HA 3.848 3.848 4.175 -0.327 RESID 9 (A): H 7.805 7.805 7.259 0.546 RESID 10 (W): HA 4.421 4.421 4.400 0.021 RESID 10 (W): H 7.454 7.454 7.612 -0.158 RESID 11 (R): HA 3.898 3.898 4.605 -0.707 RESID 11 (R): H 7.694 7.694 7.862 -0.168 N HA C CA CB H RESID 5 (D): ----- -0.193 ----- ----- ----- -0.375 RESID 6 (P): ----- -0.160 ----- ----- ----- ----- RESID 7 (R): ----- -0.473 ----- ----- ----- -0.545 RESID 8 (C): ----- 1.359 ----- ----- ----- -0.267 RESID 9 (A): ----- -0.327 ----- ----- ----- 0.546 RESID 10 (W): ----- 0.021 ----- ----- ----- -0.158 RESID 11 (R): ----- -0.707 ----- ----- ----- -0.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 8 Average Difference: 0.084 +/- 0.624 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: 0.433 ppm Count: 7 Average Difference: 0.234 +/- 0.393 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.536 -0.334 RESID 4 (S): H 7.502 7.502 8.102 -0.600 RESID 5 (D): HA 4.662 4.662 4.902 -0.240 RESID 5 (D): H 7.282 7.282 7.867 -0.585 RESID 6 (P): HA 4.122 4.122 4.341 -0.219 RESID 7 (R): HA 3.967 3.967 4.679 -0.712 RESID 7 (R): H 8.158 8.158 8.913 -0.755 RESID 8 (C): HA 4.103 4.103 5.156 -1.053 RESID 8 (C): H 7.513 7.513 7.815 -0.302 RESID 9 (A): HA 3.848 3.848 4.082 -0.234 RESID 9 (A): H 7.805 7.805 7.623 0.182 RESID 10 (W): HA 4.421 4.421 4.399 0.022 RESID 10 (W): H 7.454 7.454 8.103 -0.649 RESID 11 (R): HA 3.898 3.898 4.294 -0.396 RESID 11 (R): H 7.694 7.694 7.365 0.329 N HA C CA CB H RESID 5 (D): ----- -0.240 ----- ----- ----- -0.585 RESID 6 (P): ----- -0.219 ----- ----- ----- ----- RESID 7 (R): ----- -0.712 ----- ----- ----- -0.755 RESID 8 (C): ----- -1.053 ----- ----- ----- -0.302 RESID 9 (A): ----- -0.234 ----- ----- ----- 0.182 RESID 10 (W): ----- 0.022 ----- ----- ----- -0.649 RESID 11 (R): ----- -0.396 ----- ----- ----- 0.329 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 8 Average Difference: 0.396 +/- 0.336 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: 7 Average Difference: 0.340 +/- 0.431 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.532 -0.330 RESID 4 (S): H 7.502 7.502 8.090 -0.588 RESID 5 (D): HA 4.662 4.662 4.855 -0.193 RESID 5 (D): H 7.282 7.282 7.939 -0.657 RESID 6 (P): HA 4.122 4.122 4.320 -0.198 RESID 7 (R): HA 3.967 3.967 4.525 -0.558 RESID 7 (R): H 8.158 8.158 8.764 -0.606 RESID 8 (C): HA 4.103 4.103 5.077 -0.974 RESID 8 (C): H 7.513 7.513 8.247 -0.734 RESID 9 (A): HA 3.848 3.848 4.173 -0.325 RESID 9 (A): H 7.805 7.805 7.473 0.332 RESID 10 (W): HA 4.421 4.421 4.295 0.126 RESID 10 (W): H 7.454 7.454 8.511 -1.057 RESID 11 (R): HA 3.898 3.898 4.374 -0.476 RESID 11 (R): H 7.694 7.694 8.393 -0.699 N HA C CA CB H RESID 5 (D): ----- -0.193 ----- ----- ----- -0.657 RESID 6 (P): ----- -0.198 ----- ----- ----- ----- RESID 7 (R): ----- -0.558 ----- ----- ----- -0.606 RESID 8 (C): ----- -0.974 ----- ----- ----- -0.734 RESID 9 (A): ----- -0.325 ----- ----- ----- 0.332 RESID 10 (W): ----- 0.126 ----- ----- ----- -1.057 RESID 11 (R): ----- -0.476 ----- ----- ----- -0.699 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 8 Average Difference: 0.366 +/- 0.321 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: 0.697 ppm Count: 7 Average Difference: 0.573 +/- 0.429 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.387 -0.185 RESID 4 (S): H 7.502 7.502 8.159 -0.656 RESID 5 (D): HA 4.662 4.662 5.031 -0.369 RESID 5 (D): H 7.282 7.282 7.566 -0.284 RESID 6 (P): HA 4.122 4.122 4.370 -0.248 RESID 7 (R): HA 3.967 3.967 4.525 -0.558 RESID 7 (R): H 8.158 8.158 8.897 -0.739 RESID 8 (C): HA 4.103 4.103 5.093 -0.990 RESID 8 (C): H 7.513 7.513 7.695 -0.182 RESID 9 (A): HA 3.848 3.848 4.213 -0.365 RESID 9 (A): H 7.805 7.805 7.888 -0.083 RESID 10 (W): HA 4.421 4.421 4.303 0.118 RESID 10 (W): H 7.454 7.454 7.981 -0.527 RESID 11 (R): HA 3.898 3.898 4.325 -0.427 RESID 11 (R): H 7.694 7.694 7.746 -0.052 N HA C CA CB H RESID 5 (D): ----- -0.369 ----- ----- ----- -0.284 RESID 6 (P): ----- -0.248 ----- ----- ----- ----- RESID 7 (R): ----- -0.558 ----- ----- ----- -0.739 RESID 8 (C): ----- -0.990 ----- ----- ----- -0.182 RESID 9 (A): ----- -0.365 ----- ----- ----- -0.083 RESID 10 (W): ----- 0.118 ----- ----- ----- -0.527 RESID 11 (R): ----- -0.427 ----- ----- ----- -0.052 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 8 Average Difference: 0.378 +/- 0.318 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: 0.444 ppm Count: 7 Average Difference: 0.361 +/- 0.279 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.480 -0.278 RESID 4 (S): H 7.502 7.502 8.041 -0.539 RESID 5 (D): HA 4.662 4.662 5.148 -0.486 RESID 5 (D): H 7.282 7.282 7.777 -0.495 RESID 6 (P): HA 4.122 4.122 4.196 -0.074 RESID 7 (R): HA 3.967 3.967 4.460 -0.493 RESID 7 (R): H 8.158 8.158 8.579 -0.421 RESID 8 (C): HA 4.103 4.103 4.721 -0.618 RESID 8 (C): H 7.513 7.513 8.187 -0.674 RESID 9 (A): HA 3.848 3.848 4.083 -0.235 RESID 9 (A): H 7.805 7.805 7.882 -0.077 RESID 10 (W): HA 4.421 4.421 4.393 0.028 RESID 10 (W): H 7.454 7.454 8.033 -0.579 RESID 11 (R): HA 3.898 3.898 3.794 0.104 RESID 11 (R): H 7.694 7.694 6.784 0.910 N HA C CA CB H RESID 5 (D): ----- -0.486 ----- ----- ----- -0.495 RESID 6 (P): ----- -0.074 ----- ----- ----- ----- RESID 7 (R): ----- -0.493 ----- ----- ----- -0.421 RESID 8 (C): ----- -0.618 ----- ----- ----- -0.674 RESID 9 (A): ----- -0.235 ----- ----- ----- -0.077 RESID 10 (W): ----- 0.028 ----- ----- ----- -0.579 RESID 11 (R): ----- 0.104 ----- ----- ----- 0.910 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 8 Average Difference: 0.257 +/- 0.263 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: 0.578 ppm Count: 7 Average Difference: 0.268 +/- 0.553 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.536 -0.334 RESID 4 (S): H 7.502 7.502 8.265 -0.763 RESID 5 (D): HA 4.662 4.662 4.959 -0.297 RESID 5 (D): H 7.282 7.282 7.821 -0.539 RESID 6 (P): HA 4.122 4.122 4.457 -0.335 RESID 7 (R): HA 3.967 3.967 4.565 -0.598 RESID 7 (R): H 8.158 8.158 8.749 -0.591 RESID 8 (C): HA 4.103 4.103 5.109 -1.006 RESID 8 (C): H 7.513 7.513 8.581 -1.068 RESID 9 (A): HA 3.848 3.848 4.086 -0.238 RESID 9 (A): H 7.805 7.805 7.745 0.060 RESID 10 (W): HA 4.421 4.421 4.281 0.140 RESID 10 (W): H 7.454 7.454 8.601 -1.147 RESID 11 (R): HA 3.898 3.898 4.395 -0.497 RESID 11 (R): H 7.694 7.694 8.432 -0.738 N HA C CA CB H RESID 5 (D): ----- -0.297 ----- ----- ----- -0.539 RESID 6 (P): ----- -0.335 ----- ----- ----- ----- RESID 7 (R): ----- -0.598 ----- ----- ----- -0.591 RESID 8 (C): ----- -1.006 ----- ----- ----- -1.068 RESID 9 (A): ----- -0.238 ----- ----- ----- 0.060 RESID 10 (W): ----- 0.140 ----- ----- ----- -1.147 RESID 11 (R): ----- -0.497 ----- ----- ----- -0.738 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 8 Average Difference: 0.396 +/- 0.328 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: 0.777 ppm Count: 7 Average Difference: 0.684 +/- 0.399 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.661 -0.459 RESID 4 (S): H 7.502 7.502 8.295 -0.793 RESID 5 (D): HA 4.662 4.662 5.004 -0.342 RESID 5 (D): H 7.282 7.282 8.166 -0.884 RESID 6 (P): HA 4.122 4.122 4.324 -0.202 RESID 7 (R): HA 3.967 3.967 4.550 -0.583 RESID 7 (R): H 8.158 8.158 8.453 -0.295 RESID 8 (C): HA 4.103 4.103 4.422 -0.319 RESID 8 (C): H 7.513 7.513 8.355 -0.842 RESID 9 (A): HA 3.848 3.848 4.043 -0.195 RESID 9 (A): H 7.805 7.805 8.486 -0.681 RESID 10 (W): HA 4.421 4.421 4.423 -0.002 RESID 10 (W): H 7.454 7.454 7.608 -0.154 RESID 11 (R): HA 3.898 3.898 4.582 -0.684 RESID 11 (R): H 7.694 7.694 7.302 0.392 N HA C CA CB H RESID 5 (D): ----- -0.342 ----- ----- ----- -0.884 RESID 6 (P): ----- -0.202 ----- ----- ----- ----- RESID 7 (R): ----- -0.583 ----- ----- ----- -0.295 RESID 8 (C): ----- -0.319 ----- ----- ----- -0.842 RESID 9 (A): ----- -0.195 ----- ----- ----- -0.681 RESID 10 (W): ----- -0.002 ----- ----- ----- -0.154 RESID 11 (R): ----- -0.684 ----- ----- ----- 0.392 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 8 Average Difference: 0.348 +/- 0.222 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: 0.638 ppm Count: 7 Average Difference: 0.465 +/- 0.471 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.202 4.202 4.612 -0.410 RESID 4 (S): H 7.502 7.502 8.144 -0.642 RESID 5 (D): HA 4.662 4.662 5.058 -0.396 RESID 5 (D): H 7.282 7.282 8.122 -0.840 RESID 6 (P): HA 4.122 4.122 4.333 -0.211 RESID 7 (R): HA 3.967 3.967 4.332 -0.365 RESID 7 (R): H 8.158 8.158 8.520 -0.362 RESID 8 (C): HA 4.103 4.103 4.545 -0.442 RESID 8 (C): H 7.513 7.513 8.529 -1.016 RESID 9 (A): HA 3.848 3.848 4.456 -0.608 RESID 9 (A): H 7.805 7.805 7.474 0.331 RESID 10 (W): HA 4.421 4.421 4.496 -0.075 RESID 10 (W): H 7.454 7.454 7.924 -0.470 RESID 11 (R): HA 3.898 3.898 4.447 -0.549 RESID 11 (R): H 7.694 7.694 7.470 0.224 N HA C CA CB H RESID 5 (D): ----- -0.396 ----- ----- ----- -0.840 RESID 6 (P): ----- -0.211 ----- ----- ----- ----- RESID 7 (R): ----- -0.365 ----- ----- ----- -0.362 RESID 8 (C): ----- -0.442 ----- ----- ----- -1.016 RESID 9 (A): ----- -0.608 ----- ----- ----- 0.331 RESID 10 (W): ----- -0.075 ----- ----- ----- -0.470 RESID 11 (R): ----- -0.549 ----- ----- ----- 0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 8 Average Difference: 0.382 +/- 0.172 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: 0.617 ppm Count: 7 Average Difference: 0.397 +/- 0.510 ppm