For BMRB entry 25813: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.561 -0.463 RESID 10 (W): HA 5.187 5.187 4.981 0.206 RESID 10 (W): H 9.085 9.085 8.521 0.564 N HA C CA CB H RESID 10 (W): ----- 0.206 ----- ----- ----- 0.564 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: 2 Average Difference: 0.129 +/- 0.473 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: 0.564 ppm Count: 1 Average Difference: -0.564 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.605 -0.507 RESID 10 (W): HA 5.187 5.187 4.909 0.278 RESID 10 (W): H 9.085 9.085 8.541 0.544 N HA C CA CB H RESID 10 (W): ----- 0.278 ----- ----- ----- 0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 2 Average Difference: 0.114 +/- 0.555 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: 0.544 ppm Count: 1 Average Difference: -0.544 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.612 -0.514 RESID 10 (W): HA 5.187 5.187 4.957 0.230 RESID 10 (W): H 9.085 9.085 8.564 0.521 N HA C CA CB H RESID 10 (W): ----- 0.230 ----- ----- ----- 0.521 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: 2 Average Difference: 0.142 +/- 0.526 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: 0.521 ppm Count: 1 Average Difference: -0.521 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.765 -0.667 RESID 10 (W): HA 5.187 5.187 4.988 0.199 RESID 10 (W): H 9.085 9.085 8.585 0.500 N HA C CA CB H RESID 10 (W): ----- 0.199 ----- ----- ----- 0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 2 Average Difference: 0.234 +/- 0.612 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: 0.500 ppm Count: 1 Average Difference: -0.500 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.902 -0.804 RESID 10 (W): HA 5.187 5.187 5.004 0.183 RESID 10 (W): H 9.085 9.085 8.504 0.581 N HA C CA CB H RESID 10 (W): ----- 0.183 ----- ----- ----- 0.581 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.583 ppm Count: 2 Average Difference: 0.310 +/- 0.698 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: 0.581 ppm Count: 1 Average Difference: -0.581 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.780 -0.682 RESID 10 (W): HA 5.187 5.187 4.878 0.309 RESID 10 (W): H 9.085 9.085 8.538 0.547 N HA C CA CB H RESID 10 (W): ----- 0.309 ----- ----- ----- 0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 2 Average Difference: 0.187 +/- 0.701 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: 0.547 ppm Count: 1 Average Difference: -0.547 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.741 -0.643 RESID 10 (W): HA 5.187 5.187 4.882 0.305 RESID 10 (W): H 9.085 9.085 8.485 0.600 N HA C CA CB H RESID 10 (W): ----- 0.305 ----- ----- ----- 0.600 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 2 Average Difference: 0.169 +/- 0.670 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: 0.600 ppm Count: 1 Average Difference: -0.600 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.779 -0.681 RESID 10 (W): HA 5.187 5.187 4.837 0.350 RESID 10 (W): H 9.085 9.085 8.455 0.630 N HA C CA CB H RESID 10 (W): ----- 0.350 ----- ----- ----- 0.630 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 2 Average Difference: 0.166 +/- 0.729 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: 0.630 ppm Count: 1 Average Difference: -0.630 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.854 -0.756 RESID 10 (W): HA 5.187 5.187 5.011 0.176 RESID 10 (W): H 9.085 9.085 8.616 0.469 N HA C CA CB H RESID 10 (W): ----- 0.176 ----- ----- ----- 0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 2 Average Difference: 0.290 +/- 0.659 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: 0.469 ppm Count: 1 Average Difference: -0.469 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.098 4.098 4.677 -0.579 RESID 10 (W): HA 5.187 5.187 5.045 0.142 RESID 10 (W): H 9.085 9.085 8.475 0.610 N HA C CA CB H RESID 10 (W): ----- 0.142 ----- ----- ----- 0.610 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 2 Average Difference: 0.219 +/- 0.510 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: 0.610 ppm Count: 1 Average Difference: -0.610 +/- 0.000 ppm