For BMRB entry 25820: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.769 -0.810 RESID 6 (W): H 7.928 7.928 8.508 -0.580 RESID 10 (W): HA 5.171 5.171 4.866 0.305 RESID 10 (W): H 9.085 9.085 8.590 0.495 N HA C CA CB H RESID 10 (W): ----- 0.305 ----- ----- ----- 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: 0.612 ppm Count: 2 Average Difference: 0.253 +/- 0.789 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: 0.539 ppm Count: 2 Average Difference: 0.042 +/- 0.760 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.609 -0.650 RESID 6 (W): H 7.928 7.928 8.457 -0.529 RESID 10 (W): HA 5.171 5.171 4.814 0.356 RESID 10 (W): H 9.085 9.085 8.507 0.578 N HA C CA CB H RESID 10 (W): ----- 0.356 ----- ----- ----- 0.578 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 2 Average Difference: 0.147 +/- 0.712 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: 0.554 ppm Count: 2 Average Difference: -0.024 +/- 0.783 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.684 -0.725 RESID 6 (W): H 7.928 7.928 8.426 -0.498 RESID 10 (W): HA 5.171 5.171 5.069 0.102 RESID 10 (W): H 9.085 9.085 8.574 0.511 N HA C CA CB H RESID 10 (W): ----- 0.102 ----- ----- ----- 0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 2 Average Difference: 0.312 +/- 0.584 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: 0.505 ppm Count: 2 Average Difference: -0.006 +/- 0.714 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.680 -0.721 RESID 6 (W): H 7.928 7.928 8.408 -0.480 RESID 10 (W): HA 5.171 5.171 4.875 0.296 RESID 10 (W): H 9.085 9.085 8.464 0.621 N HA C CA CB H RESID 10 (W): ----- 0.296 ----- ----- ----- 0.621 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 2 Average Difference: 0.212 +/- 0.719 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: 2 Average Difference: -0.071 +/- 0.779 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.664 -0.705 RESID 6 (W): H 7.928 7.928 8.425 -0.497 RESID 10 (W): HA 5.171 5.171 4.931 0.240 RESID 10 (W): H 9.085 9.085 8.667 0.418 N HA C CA CB H RESID 10 (W): ----- 0.240 ----- ----- ----- 0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 2 Average Difference: 0.233 +/- 0.668 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: 2 Average Difference: 0.039 +/- 0.646 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.764 -0.805 RESID 6 (W): H 7.928 7.928 8.417 -0.489 RESID 10 (W): HA 5.171 5.171 4.927 0.244 RESID 10 (W): H 9.085 9.085 8.587 0.498 N HA C CA CB H RESID 10 (W): ----- 0.244 ----- ----- ----- 0.498 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.595 ppm Count: 2 Average Difference: 0.280 +/- 0.742 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: 2 Average Difference: -0.005 +/- 0.698 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.602 -0.643 RESID 6 (W): H 7.928 7.928 8.462 -0.534 RESID 10 (W): HA 5.171 5.171 4.787 0.384 RESID 10 (W): H 9.085 9.085 8.430 0.655 N HA C CA CB H RESID 10 (W): ----- 0.384 ----- ----- ----- 0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 2 Average Difference: 0.129 +/- 0.726 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: 0.598 ppm Count: 2 Average Difference: -0.060 +/- 0.841 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.666 -0.707 RESID 6 (W): H 7.928 7.928 8.422 -0.494 RESID 10 (W): HA 5.171 5.171 4.935 0.236 RESID 10 (W): H 9.085 9.085 8.666 0.419 N HA C CA CB H RESID 10 (W): ----- 0.236 ----- ----- ----- 0.419 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 2 Average Difference: 0.235 +/- 0.667 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: 0.458 ppm Count: 2 Average Difference: 0.038 +/- 0.645 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.673 -0.714 RESID 6 (W): H 7.928 7.928 8.375 -0.447 RESID 10 (W): HA 5.171 5.171 4.929 0.242 RESID 10 (W): H 9.085 9.085 8.541 0.544 N HA C CA CB H RESID 10 (W): ----- 0.242 ----- ----- ----- 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: 0.533 ppm Count: 2 Average Difference: 0.236 +/- 0.676 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: 0.498 ppm Count: 2 Average Difference: -0.048 +/- 0.700 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (W): HA 3.959 3.959 4.677 -0.718 RESID 6 (W): H 7.928 7.928 8.406 -0.478 RESID 10 (W): HA 5.171 5.171 4.950 0.221 RESID 10 (W): H 9.085 9.085 8.492 0.593 N HA C CA CB H RESID 10 (W): ----- 0.221 ----- ----- ----- 0.593 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 2 Average Difference: 0.248 +/- 0.664 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: 0.539 ppm Count: 2 Average Difference: -0.058 +/- 0.757 ppm