For BMRB entry 19414: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (A): CB 17.128 17.128 18.711 -1.583 RESID 65 (A): CB 18.816 18.816 19.715 -0.899 RESID 147 (A): CB 17.951 17.951 18.267 -0.316 RESID 169 (A): CB 20.092 20.092 19.551 0.541 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.899 ----- RESID 147 (A): ----- ----- ----- ----- -0.316 ----- RESID 169 (A): ----- ----- ----- ----- 0.541 ----- 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: 0.962 ppm Count: 4 Average Difference: 0.564 +/- 0.900 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 8 (A): CB 17.128 17.128 18.713 -1.585 RESID 65 (A): CB 18.816 18.816 19.766 -0.950 RESID 147 (A): CB 17.951 17.951 18.142 -0.191 RESID 169 (A): CB 20.092 20.092 19.505 0.587 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.950 ----- RESID 147 (A): ----- ----- ----- ----- -0.191 ----- RESID 169 (A): ----- ----- ----- ----- 0.587 ----- 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: 0.974 ppm Count: 4 Average Difference: 0.535 +/- 0.940 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 8 (A): CB 17.128 17.128 18.712 -1.584 RESID 65 (A): CB 18.816 18.816 19.740 -0.924 RESID 147 (A): CB 17.951 17.951 18.152 -0.201 RESID 169 (A): CB 20.092 20.092 19.502 0.590 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.924 ----- RESID 147 (A): ----- ----- ----- ----- -0.201 ----- RESID 169 (A): ----- ----- ----- ----- 0.590 ----- 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: 0.968 ppm Count: 4 Average Difference: 0.530 +/- 0.936 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 8 (A): CB 17.128 17.128 18.709 -1.581 RESID 65 (A): CB 18.816 18.816 19.654 -0.838 RESID 147 (A): CB 17.951 17.951 18.448 -0.497 RESID 169 (A): CB 20.092 20.092 19.582 0.510 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.838 ----- RESID 147 (A): ----- ----- ----- ----- -0.497 ----- RESID 169 (A): ----- ----- ----- ----- 0.510 ----- 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: 0.963 ppm Count: 4 Average Difference: 0.602 +/- 0.868 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 8 (A): CB 17.128 17.128 18.712 -1.585 RESID 65 (A): CB 18.816 18.816 19.738 -0.922 RESID 147 (A): CB 17.951 17.951 18.155 -0.204 RESID 169 (A): CB 20.092 20.092 19.509 0.583 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.922 ----- RESID 147 (A): ----- ----- ----- ----- -0.204 ----- RESID 169 (A): ----- ----- ----- ----- 0.583 ----- 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: 0.967 ppm Count: 4 Average Difference: 0.532 +/- 0.933 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 8 (A): CB 17.128 17.128 18.709 -1.581 RESID 65 (A): CB 18.816 18.816 19.695 -0.879 RESID 147 (A): CB 17.951 17.951 18.266 -0.315 RESID 169 (A): CB 20.092 20.092 19.555 0.537 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.879 ----- RESID 147 (A): ----- ----- ----- ----- -0.315 ----- RESID 169 (A): ----- ----- ----- ----- 0.537 ----- 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: 0.957 ppm Count: 4 Average Difference: 0.559 +/- 0.896 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 8 (A): CB 17.128 17.128 18.713 -1.585 RESID 65 (A): CB 18.816 18.816 19.769 -0.953 RESID 147 (A): CB 17.951 17.951 18.163 -0.212 RESID 169 (A): CB 20.092 20.092 19.537 0.555 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.953 ----- RESID 147 (A): ----- ----- ----- ----- -0.212 ----- RESID 169 (A): ----- ----- ----- ----- 0.555 ----- 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: 0.971 ppm Count: 4 Average Difference: 0.549 +/- 0.925 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 8 (A): CB 17.128 17.128 18.712 -1.584 RESID 65 (A): CB 18.816 18.816 19.702 -0.886 RESID 147 (A): CB 17.951 17.951 18.164 -0.213 RESID 169 (A): CB 20.092 20.092 19.507 0.585 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.886 ----- RESID 147 (A): ----- ----- ----- ----- -0.213 ----- RESID 169 (A): ----- ----- ----- ----- 0.585 ----- 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: 0.960 ppm Count: 4 Average Difference: 0.525 +/- 0.928 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 8 (A): CB 17.128 17.128 18.710 -1.582 RESID 65 (A): CB 18.816 18.816 19.686 -0.870 RESID 147 (A): CB 17.951 17.951 18.266 -0.315 RESID 169 (A): CB 20.092 20.092 19.587 0.504 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.870 ----- RESID 147 (A): ----- ----- ----- ----- -0.315 ----- RESID 169 (A): ----- ----- ----- ----- 0.504 ----- 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: 0.950 ppm Count: 4 Average Difference: 0.566 +/- 0.882 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 8 (A): CB 17.128 17.128 18.711 -1.583 RESID 65 (A): CB 18.816 18.816 19.735 -0.919 RESID 147 (A): CB 17.951 17.951 18.160 -0.209 RESID 169 (A): CB 20.092 20.092 19.523 0.569 N HA C CA CB H RESID 65 (A): ----- ----- ----- ----- -0.919 ----- RESID 147 (A): ----- ----- ----- ----- -0.209 ----- RESID 169 (A): ----- ----- ----- ----- 0.569 ----- 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: 0.964 ppm Count: 4 Average Difference: 0.535 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm