For BMRB entry 25814: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.677 -0.861 RESID 10 (W): HA 5.266 5.266 4.875 0.391 RESID 10 (W): H 9.149 9.149 8.542 0.607 N HA C CA CB H RESID 10 (W): ----- 0.391 ----- ----- ----- 0.607 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.669 ppm Count: 2 Average Difference: 0.235 +/- 0.885 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: 0.607 ppm Count: 1 Average Difference: -0.607 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.715 -0.899 RESID 10 (W): HA 5.266 5.266 4.760 0.506 RESID 10 (W): H 9.149 9.149 8.363 0.786 N HA C CA CB H RESID 10 (W): ----- 0.506 ----- ----- ----- 0.786 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.730 ppm Count: 2 Average Difference: 0.197 +/- 0.993 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: 0.786 ppm Count: 1 Average Difference: -0.786 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.564 -0.748 RESID 10 (W): HA 5.266 5.266 4.996 0.270 RESID 10 (W): H 9.149 9.149 8.606 0.543 N HA C CA CB H RESID 10 (W): ----- 0.270 ----- ----- ----- 0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 2 Average Difference: 0.239 +/- 0.720 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: 0.543 ppm Count: 1 Average Difference: -0.543 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.695 -0.879 RESID 10 (W): HA 5.266 5.266 4.983 0.283 RESID 10 (W): H 9.149 9.149 8.598 0.551 N HA C CA CB H RESID 10 (W): ----- 0.283 ----- ----- ----- 0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.653 ppm Count: 2 Average Difference: 0.298 +/- 0.821 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: 0.551 ppm Count: 1 Average Difference: -0.551 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.489 -0.673 RESID 10 (W): HA 5.266 5.266 5.003 0.263 RESID 10 (W): H 9.149 9.149 8.595 0.554 N HA C CA CB H RESID 10 (W): ----- 0.263 ----- ----- ----- 0.554 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 2 Average Difference: 0.205 +/- 0.662 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: 1 Average Difference: -0.554 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.520 -0.704 RESID 10 (W): HA 5.266 5.266 4.844 0.422 RESID 10 (W): H 9.149 9.149 8.489 0.660 N HA C CA CB H RESID 10 (W): ----- 0.422 ----- ----- ----- 0.660 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 2 Average Difference: 0.141 +/- 0.796 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: 0.660 ppm Count: 1 Average Difference: -0.660 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.812 -0.996 RESID 10 (W): HA 5.266 5.266 5.007 0.259 RESID 10 (W): H 9.149 9.149 8.625 0.524 N HA C CA CB H RESID 10 (W): ----- 0.259 ----- ----- ----- 0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.728 ppm Count: 2 Average Difference: 0.369 +/- 0.887 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: 1 Average Difference: -0.524 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.760 -0.944 RESID 10 (W): HA 5.266 5.266 5.029 0.237 RESID 10 (W): H 9.149 9.149 8.568 0.581 N HA C CA CB H RESID 10 (W): ----- 0.237 ----- ----- ----- 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: 0.688 ppm Count: 2 Average Difference: 0.353 +/- 0.835 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 9: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.580 -0.764 RESID 10 (W): HA 5.266 5.266 4.866 0.400 RESID 10 (W): H 9.149 9.149 8.368 0.781 N HA C CA CB H RESID 10 (W): ----- 0.400 ----- ----- ----- 0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.610 ppm Count: 2 Average Difference: 0.182 +/- 0.823 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: 0.781 ppm Count: 1 Average Difference: -0.781 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.816 3.816 4.685 -0.869 RESID 10 (W): HA 5.266 5.266 4.970 0.296 RESID 10 (W): H 9.149 9.149 8.569 0.580 N HA C CA CB H RESID 10 (W): ----- 0.296 ----- ----- ----- 0.580 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 2 Average Difference: 0.286 +/- 0.823 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: 1 Average Difference: -0.580 +/- 0.000 ppm