For BMRB entry 19664:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.511 -1.638
RESID 19 (A): CB 16.491 16.491 18.454 -1.964
RESID 75 (A): CB 19.179 19.179 18.477 0.702
RESID 77 (A): CB 19.432 19.432 18.115 1.317
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.750 -1.424
RESID 105 (A): CB 16.155 16.155 18.403 -2.248
RESID 115 (A): CB 18.567 18.567 19.333 -0.766
RESID 124 (A): CB 17.544 17.544 18.379 -0.835
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.340 -1.254
RESID 143 (A): CB 17.397 17.397 18.293 -0.896
RESID 152 (A): CB 24.473 24.473 23.029 1.444
RESID 179 (A): CB 17.688 17.688 18.184 -0.496
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.964 -----
RESID 75 (A): ----- ----- ----- ----- 0.702 -----
RESID 77 (A): ----- ----- ----- ----- 1.317 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.424 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.766 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.254 -----
RESID 143 (A): ----- ----- ----- ----- -0.896 -----
RESID 152 (A): ----- ----- ----- ----- 1.444 -----
RESID 179 (A): ----- ----- ----- ----- -0.496 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.272 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.508 -1.635
RESID 19 (A): CB 16.491 16.491 18.453 -1.962
RESID 75 (A): CB 19.179 19.179 18.477 0.702
RESID 77 (A): CB 19.432 19.432 18.114 1.318
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.750 -1.424
RESID 105 (A): CB 16.155 16.155 18.402 -2.247
RESID 115 (A): CB 18.567 18.567 19.334 -0.767
RESID 124 (A): CB 17.544 17.544 18.379 -0.835
RESID 125 (A): CB 17.584 17.584 18.235 -0.651
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.340 -1.254
RESID 143 (A): CB 17.397 17.397 18.291 -0.894
RESID 152 (A): CB 24.473 24.473 23.031 1.442
RESID 179 (A): CB 17.688 17.688 18.183 -0.495
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.962 -----
RESID 75 (A): ----- ----- ----- ----- 0.702 -----
RESID 77 (A): ----- ----- ----- ----- 1.318 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.424 -----
RESID 105 (A): ----- ----- ----- ----- -2.247 -----
RESID 115 (A): ----- ----- ----- ----- -0.767 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.651 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.254 -----
RESID 143 (A): ----- ----- ----- ----- -0.894 -----
RESID 152 (A): ----- ----- ----- ----- 1.442 -----
RESID 179 (A): ----- ----- ----- ----- -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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.271 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.509 -1.636
RESID 19 (A): CB 16.491 16.491 18.454 -1.963
RESID 75 (A): CB 19.179 19.179 18.479 0.700
RESID 77 (A): CB 19.432 19.432 18.115 1.317
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.749 -1.423
RESID 105 (A): CB 16.155 16.155 18.404 -2.248
RESID 115 (A): CB 18.567 18.567 19.334 -0.767
RESID 124 (A): CB 17.544 17.544 18.378 -0.834
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.064 -0.960
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.339 -1.253
RESID 143 (A): CB 17.397 17.397 18.292 -0.895
RESID 152 (A): CB 24.473 24.473 23.028 1.445
RESID 179 (A): CB 17.688 17.688 18.183 -0.495
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.963 -----
RESID 75 (A): ----- ----- ----- ----- 0.700 -----
RESID 77 (A): ----- ----- ----- ----- 1.317 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.767 -----
RESID 124 (A): ----- ----- ----- ----- -0.834 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.960 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.253 -----
RESID 143 (A): ----- ----- ----- ----- -0.895 -----
RESID 152 (A): ----- ----- ----- ----- 1.445 -----
RESID 179 (A): ----- ----- ----- ----- -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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.272 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.508 -1.635
RESID 19 (A): CB 16.491 16.491 18.454 -1.963
RESID 75 (A): CB 19.179 19.179 18.476 0.703
RESID 77 (A): CB 19.432 19.432 18.115 1.317
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.748 -1.423
RESID 105 (A): CB 16.155 16.155 18.403 -2.248
RESID 115 (A): CB 18.567 18.567 19.335 -0.768
RESID 124 (A): CB 17.544 17.544 18.378 -0.834
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.064 -0.960
RESID 141 (A): CB 17.536 17.536 18.618 -1.082
RESID 142 (A): CB 17.086 17.086 18.345 -1.259
RESID 143 (A): CB 17.397 17.397 18.294 -0.897
RESID 152 (A): CB 24.473 24.473 23.031 1.442
RESID 179 (A): CB 17.688 17.688 18.184 -0.496
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.963 -----
RESID 75 (A): ----- ----- ----- ----- 0.703 -----
RESID 77 (A): ----- ----- ----- ----- 1.317 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.768 -----
RESID 124 (A): ----- ----- ----- ----- -0.834 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.960 -----
RESID 141 (A): ----- ----- ----- ----- -1.082 -----
RESID 142 (A): ----- ----- ----- ----- -1.259 -----
RESID 143 (A): ----- ----- ----- ----- -0.897 -----
RESID 152 (A): ----- ----- ----- ----- 1.442 -----
RESID 179 (A): ----- ----- ----- ----- -0.496 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.272 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.509 -1.636
RESID 19 (A): CB 16.491 16.491 18.524 -2.033
RESID 75 (A): CB 19.179 19.179 18.477 0.702
RESID 77 (A): CB 19.432 19.432 18.114 1.318
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.750 -1.424
RESID 105 (A): CB 16.155 16.155 18.403 -2.248
RESID 115 (A): CB 18.567 18.567 19.335 -0.768
RESID 124 (A): CB 17.544 17.544 18.378 -0.834
RESID 125 (A): CB 17.584 17.584 18.237 -0.653
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.342 -1.256
RESID 143 (A): CB 17.397 17.397 18.292 -0.895
RESID 152 (A): CB 24.473 24.473 23.085 1.388
RESID 179 (A): CB 17.688 17.688 18.183 -0.495
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -2.033 -----
RESID 75 (A): ----- ----- ----- ----- 0.702 -----
RESID 77 (A): ----- ----- ----- ----- 1.318 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.424 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.768 -----
RESID 124 (A): ----- ----- ----- ----- -0.834 -----
RESID 125 (A): ----- ----- ----- ----- -0.653 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.256 -----
RESID 143 (A): ----- ----- ----- ----- -0.895 -----
RESID 152 (A): ----- ----- ----- ----- 1.388 -----
RESID 179 (A): ----- ----- ----- ----- -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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.275 ppm Count: 16 Average Difference: 0.757 +/- 1.059 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.511 -1.638
RESID 19 (A): CB 16.491 16.491 18.524 -2.034
RESID 75 (A): CB 19.179 19.179 18.477 0.702
RESID 77 (A): CB 19.432 19.432 18.115 1.317
RESID 79 (A): CB 16.937 16.937 18.172 -1.235
RESID 81 (A): CB 17.326 17.326 18.749 -1.423
RESID 105 (A): CB 16.155 16.155 18.403 -2.248
RESID 115 (A): CB 18.567 18.567 19.334 -0.767
RESID 124 (A): CB 17.544 17.544 18.379 -0.835
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.064 -0.960
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.338 -1.252
RESID 143 (A): CB 17.397 17.397 18.294 -0.897
RESID 152 (A): CB 24.473 24.473 23.032 1.441
RESID 179 (A): CB 17.688 17.688 18.182 -0.494
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -2.034 -----
RESID 75 (A): ----- ----- ----- ----- 0.702 -----
RESID 77 (A): ----- ----- ----- ----- 1.317 -----
RESID 79 (A): ----- ----- ----- ----- -1.235 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.767 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.960 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.252 -----
RESID 143 (A): ----- ----- ----- ----- -0.897 -----
RESID 152 (A): ----- ----- ----- ----- 1.441 -----
RESID 179 (A): ----- ----- ----- ----- -0.494 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.278 ppm Count: 16 Average Difference: 0.754 +/- 1.067 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.506 -1.633
RESID 19 (A): CB 16.491 16.491 18.453 -1.962
RESID 75 (A): CB 19.179 19.179 18.478 0.701
RESID 77 (A): CB 19.432 19.432 18.114 1.318
RESID 79 (A): CB 16.937 16.937 18.172 -1.235
RESID 81 (A): CB 17.326 17.326 18.750 -1.423
RESID 105 (A): CB 16.155 16.155 18.402 -2.247
RESID 115 (A): CB 18.567 18.567 19.337 -0.770
RESID 124 (A): CB 17.544 17.544 18.380 -0.836
RESID 125 (A): CB 17.584 17.584 18.237 -0.653
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.618 -1.082
RESID 142 (A): CB 17.086 17.086 18.345 -1.259
RESID 143 (A): CB 17.397 17.397 18.293 -0.896
RESID 152 (A): CB 24.473 24.473 23.030 1.443
RESID 179 (A): CB 17.688 17.688 18.185 -0.497
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.962 -----
RESID 75 (A): ----- ----- ----- ----- 0.701 -----
RESID 77 (A): ----- ----- ----- ----- 1.318 -----
RESID 79 (A): ----- ----- ----- ----- -1.235 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.247 -----
RESID 115 (A): ----- ----- ----- ----- -0.770 -----
RESID 124 (A): ----- ----- ----- ----- -0.836 -----
RESID 125 (A): ----- ----- ----- ----- -0.653 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.082 -----
RESID 142 (A): ----- ----- ----- ----- -1.259 -----
RESID 143 (A): ----- ----- ----- ----- -0.896 -----
RESID 152 (A): ----- ----- ----- ----- 1.443 -----
RESID 179 (A): ----- ----- ----- ----- -0.497 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.272 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.510 -1.637
RESID 19 (A): CB 16.491 16.491 18.453 -1.962
RESID 75 (A): CB 19.179 19.179 18.476 0.703
RESID 77 (A): CB 19.432 19.432 18.117 1.315
RESID 79 (A): CB 16.937 16.937 18.174 -1.237
RESID 81 (A): CB 17.326 17.326 18.749 -1.423
RESID 105 (A): CB 16.155 16.155 18.402 -2.247
RESID 115 (A): CB 18.567 18.567 19.335 -0.768
RESID 124 (A): CB 17.544 17.544 18.379 -0.835
RESID 125 (A): CB 17.584 17.584 18.235 -0.651
RESID 136 (A): CB 17.104 17.104 18.066 -0.962
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.342 -1.256
RESID 143 (A): CB 17.397 17.397 18.292 -0.895
RESID 152 (A): CB 24.473 24.473 23.081 1.392
RESID 179 (A): CB 17.688 17.688 18.182 -0.494
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.962 -----
RESID 75 (A): ----- ----- ----- ----- 0.703 -----
RESID 77 (A): ----- ----- ----- ----- 1.315 -----
RESID 79 (A): ----- ----- ----- ----- -1.237 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.247 -----
RESID 115 (A): ----- ----- ----- ----- -0.768 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.651 -----
RESID 136 (A): ----- ----- ----- ----- -0.962 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.256 -----
RESID 143 (A): ----- ----- ----- ----- -0.895 -----
RESID 152 (A): ----- ----- ----- ----- 1.392 -----
RESID 179 (A): ----- ----- ----- ----- -0.494 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.268 ppm Count: 16 Average Difference: 0.752 +/- 1.054 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.507 -1.634
RESID 19 (A): CB 16.491 16.491 18.453 -1.962
RESID 75 (A): CB 19.179 19.179 18.479 0.700
RESID 77 (A): CB 19.432 19.432 18.115 1.317
RESID 79 (A): CB 16.937 16.937 18.173 -1.236
RESID 81 (A): CB 17.326 17.326 18.749 -1.423
RESID 105 (A): CB 16.155 16.155 18.402 -2.248
RESID 115 (A): CB 18.567 18.567 19.336 -0.769
RESID 124 (A): CB 17.544 17.544 18.379 -0.835
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.618 -1.082
RESID 142 (A): CB 17.086 17.086 18.340 -1.254
RESID 143 (A): CB 17.397 17.397 18.292 -0.895
RESID 152 (A): CB 24.473 24.473 23.030 1.443
RESID 179 (A): CB 17.688 17.688 18.181 -0.493
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.962 -----
RESID 75 (A): ----- ----- ----- ----- 0.700 -----
RESID 77 (A): ----- ----- ----- ----- 1.317 -----
RESID 79 (A): ----- ----- ----- ----- -1.236 -----
RESID 81 (A): ----- ----- ----- ----- -1.423 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.769 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.082 -----
RESID 142 (A): ----- ----- ----- ----- -1.254 -----
RESID 143 (A): ----- ----- ----- ----- -0.895 -----
RESID 152 (A): ----- ----- ----- ----- 1.443 -----
RESID 179 (A): ----- ----- ----- ----- -0.493 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.271 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 17 (A): CB 17.873 17.873 19.507 -1.634
RESID 19 (A): CB 16.491 16.491 18.453 -1.962
RESID 75 (A): CB 19.179 19.179 18.477 0.702
RESID 77 (A): CB 19.432 19.432 18.116 1.316
RESID 79 (A): CB 16.937 16.937 18.174 -1.237
RESID 81 (A): CB 17.326 17.326 18.748 -1.422
RESID 105 (A): CB 16.155 16.155 18.403 -2.248
RESID 115 (A): CB 18.567 18.567 19.334 -0.767
RESID 124 (A): CB 17.544 17.544 18.380 -0.835
RESID 125 (A): CB 17.584 17.584 18.236 -0.652
RESID 136 (A): CB 17.104 17.104 18.065 -0.961
RESID 141 (A): CB 17.536 17.536 18.619 -1.083
RESID 142 (A): CB 17.086 17.086 18.341 -1.255
RESID 143 (A): CB 17.397 17.397 18.293 -0.896
RESID 152 (A): CB 24.473 24.473 23.032 1.441
RESID 179 (A): CB 17.688 17.688 18.181 -0.493
N HA C CA CB H
RESID 19 (A): ----- ----- ----- ----- -1.962 -----
RESID 75 (A): ----- ----- ----- ----- 0.702 -----
RESID 77 (A): ----- ----- ----- ----- 1.316 -----
RESID 79 (A): ----- ----- ----- ----- -1.237 -----
RESID 81 (A): ----- ----- ----- ----- -1.422 -----
RESID 105 (A): ----- ----- ----- ----- -2.248 -----
RESID 115 (A): ----- ----- ----- ----- -0.767 -----
RESID 124 (A): ----- ----- ----- ----- -0.835 -----
RESID 125 (A): ----- ----- ----- ----- -0.652 -----
RESID 136 (A): ----- ----- ----- ----- -0.961 -----
RESID 141 (A): ----- ----- ----- ----- -1.083 -----
RESID 142 (A): ----- ----- ----- ----- -1.255 -----
RESID 143 (A): ----- ----- ----- ----- -0.896 -----
RESID 152 (A): ----- ----- ----- ----- 1.441 -----
RESID 179 (A): ----- ----- ----- ----- -0.493 -----
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.271 ppm Count: 16 Average Difference: 0.749 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm