For BMRB entry 19619: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 11 (C): HA 4.021 4.021 4.732 -0.711 RESID 11 (C): CB 38.733 38.733 27.292 11.441 RESID 16 (G): CA 44.938 44.938 44.207 0.731 N HA C CA CB H RESID 11 (C): ----- -0.711 ----- ----- 11.441 ----- RESID 16 (G): ----- ----- ----- 0.731 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.509 ppm Count: 5 Average Difference: -0.042 +/- 0.568 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: 0.731 ppm Count: 1 Average Difference: -0.731 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 11.441 ppm Count: 1 Average Difference: -11.441 +/- 0.000 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 11 (C): HA 4.021 4.021 4.532 -0.511 RESID 11 (C): CB 38.733 38.733 24.093 14.640 RESID 16 (G): CA 44.938 44.938 45.350 -0.412 N HA C CA CB H RESID 11 (C): ----- -0.511 ----- ----- 14.640 ----- RESID 16 (G): ----- ----- ----- -0.412 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 5 Average Difference: 0.243 +/- 0.412 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: 0.412 ppm Count: 1 Average Difference: 0.412 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 14.640 ppm Count: 1 Average Difference: -14.640 +/- 0.000 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 11 (C): HA 4.021 4.021 4.592 -0.571 RESID 11 (C): CB 38.733 38.733 26.312 12.421 RESID 16 (G): CA 44.938 44.938 45.036 -0.098 N HA C CA CB H RESID 11 (C): ----- -0.571 ----- ----- 12.421 ----- RESID 16 (G): ----- ----- ----- -0.098 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 5 Average Difference: 0.053 +/- 0.529 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: 0.098 ppm Count: 1 Average Difference: 0.098 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 12.421 ppm Count: 1 Average Difference: -12.421 +/- 0.000 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 11 (C): HA 4.021 4.021 5.015 -0.994 RESID 11 (C): CB 38.733 38.733 27.760 10.973 RESID 16 (G): CA 44.938 44.938 44.878 0.060 N HA C CA CB H RESID 11 (C): ----- -0.994 ----- ----- 10.973 ----- RESID 16 (G): ----- ----- ----- 0.060 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 5 Average Difference: 0.199 +/- 0.605 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: 0.060 ppm Count: 1 Average Difference: -0.060 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 10.973 ppm Count: 1 Average Difference: -10.973 +/- 0.000 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 11 (C): HA 4.021 4.021 4.806 -0.785 RESID 11 (C): CB 38.733 38.733 27.246 11.487 RESID 16 (G): CA 44.938 44.938 45.329 -0.391 N HA C CA CB H RESID 11 (C): ----- -0.785 ----- ----- 11.487 ----- RESID 16 (G): ----- ----- ----- -0.391 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 5 Average Difference: 0.220 +/- 0.514 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: 0.391 ppm Count: 1 Average Difference: 0.391 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 11.487 ppm Count: 1 Average Difference: -11.487 +/- 0.000 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 11 (C): HA 4.021 4.021 4.555 -0.534 RESID 11 (C): CB 38.733 38.733 26.895 11.838 RESID 16 (G): CA 44.938 44.938 44.222 0.716 N HA C CA CB H RESID 11 (C): ----- -0.534 ----- ----- 11.838 ----- RESID 16 (G): ----- ----- ----- 0.716 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 5 Average Difference: -0.048 +/- 0.501 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: 0.716 ppm Count: 1 Average Difference: -0.716 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 11.838 ppm Count: 1 Average Difference: -11.838 +/- 0.000 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 11 (C): HA 4.021 4.021 4.937 -0.916 RESID 11 (C): CB 38.733 38.733 27.861 10.872 RESID 16 (G): CA 44.938 44.938 45.887 -0.949 N HA C CA CB H RESID 11 (C): ----- -0.916 ----- ----- 10.872 ----- RESID 16 (G): ----- ----- ----- -0.949 ----- ----- 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: 5 Average Difference: 0.136 +/- 0.585 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: 0.949 ppm Count: 1 Average Difference: 0.949 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 10.872 ppm Count: 1 Average Difference: -10.872 +/- 0.000 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 11 (C): HA 4.021 4.021 4.951 -0.930 RESID 11 (C): CB 38.733 38.733 29.907 8.826 RESID 16 (G): CA 44.938 44.938 45.617 -0.680 N HA C CA CB H RESID 11 (C): ----- -0.930 ----- ----- 8.826 ----- RESID 16 (G): ----- ----- ----- -0.680 ----- ----- 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: 5 Average Difference: 0.141 +/- 0.596 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: 0.680 ppm Count: 1 Average Difference: 0.680 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 8.826 ppm Count: 1 Average Difference: -8.826 +/- 0.000 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 11 (C): HA 4.021 4.021 4.935 -0.914 RESID 11 (C): CB 38.733 38.733 27.622 11.111 RESID 16 (G): CA 44.938 44.938 45.277 -0.339 N HA C CA CB H RESID 11 (C): ----- -0.914 ----- ----- 11.111 ----- RESID 16 (G): ----- ----- ----- -0.339 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.569 ppm Count: 5 Average Difference: 0.032 +/- 0.635 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: 0.339 ppm Count: 1 Average Difference: 0.339 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 11.111 ppm Count: 1 Average Difference: -11.111 +/- 0.000 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 11 (C): HA 4.021 4.021 4.819 -0.798 RESID 11 (C): CB 38.733 38.733 27.531 11.202 RESID 16 (G): CA 44.938 44.938 44.881 0.057 N HA C CA CB H RESID 11 (C): ----- -0.798 ----- ----- 11.202 ----- RESID 16 (G): ----- ----- ----- 0.057 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 5 Average Difference: 0.123 +/- 0.559 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: 0.057 ppm Count: 1 Average Difference: -0.057 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 11.202 ppm Count: 1 Average Difference: -11.202 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm