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