For BMRB entry 25737: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.469 0.076 RESID 10 (E): H 8.426 8.426 8.806 -0.380 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.076 ppm Count: 1 Average Difference: -0.076 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 1 Average Difference: 0.380 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.482 0.063 RESID 10 (E): H 8.426 8.426 8.765 -0.339 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.063 ppm Count: 1 Average Difference: -0.063 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 1 Average Difference: 0.339 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.415 0.130 RESID 10 (E): H 8.426 8.426 8.996 -0.570 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 1 Average Difference: -0.130 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 1 Average Difference: 0.570 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.479 0.066 RESID 10 (E): H 8.426 8.426 8.794 -0.368 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.066 ppm Count: 1 Average Difference: -0.066 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 1 Average Difference: 0.368 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.452 0.093 RESID 10 (E): H 8.426 8.426 8.753 -0.327 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.093 ppm Count: 1 Average Difference: -0.093 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 1 Average Difference: 0.327 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.566 -0.021 RESID 10 (E): H 8.426 8.426 8.656 -0.230 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.021 ppm Count: 1 Average Difference: 0.021 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.230 ppm Count: 1 Average Difference: 0.230 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.465 0.080 RESID 10 (E): H 8.426 8.426 8.729 -0.303 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.080 ppm Count: 1 Average Difference: -0.080 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 1 Average Difference: 0.303 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.575 -0.030 RESID 10 (E): H 8.426 8.426 8.955 -0.529 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.030 ppm Count: 1 Average Difference: 0.030 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 1 Average Difference: 0.529 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.586 -0.041 RESID 10 (E): H 8.426 8.426 8.579 -0.153 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.041 ppm Count: 1 Average Difference: 0.041 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.153 ppm Count: 1 Average Difference: 0.153 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.602 -0.057 RESID 10 (E): H 8.426 8.426 8.689 -0.263 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.057 ppm Count: 1 Average Difference: 0.057 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.263 ppm Count: 1 Average Difference: 0.263 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.529 0.016 RESID 10 (E): H 8.426 8.426 8.787 -0.361 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.016 ppm Count: 1 Average Difference: -0.016 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 1 Average Difference: 0.361 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.478 0.067 RESID 10 (E): H 8.426 8.426 8.843 -0.417 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.067 ppm Count: 1 Average Difference: -0.067 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 1 Average Difference: 0.417 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.460 0.085 RESID 10 (E): H 8.426 8.426 8.551 -0.125 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.085 ppm Count: 1 Average Difference: -0.085 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.125 ppm Count: 1 Average Difference: 0.125 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.473 0.072 RESID 10 (E): H 8.426 8.426 8.851 -0.425 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.072 ppm Count: 1 Average Difference: -0.072 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 1 Average Difference: 0.425 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.430 0.115 RESID 10 (E): H 8.426 8.426 8.936 -0.510 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.115 ppm Count: 1 Average Difference: -0.115 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 1 Average Difference: 0.510 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.415 0.130 RESID 10 (E): H 8.426 8.426 8.772 -0.346 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 1 Average Difference: -0.130 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 1 Average Difference: 0.346 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.594 -0.049 RESID 10 (E): H 8.426 8.426 8.704 -0.278 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.049 ppm Count: 1 Average Difference: 0.049 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.278 ppm Count: 1 Average Difference: 0.278 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.537 0.008 RESID 10 (E): H 8.426 8.426 8.758 -0.332 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.008 ppm Count: 1 Average Difference: -0.008 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 1 Average Difference: 0.332 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.472 0.073 RESID 10 (E): H 8.426 8.426 8.849 -0.423 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.073 ppm Count: 1 Average Difference: -0.073 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 1 Average Difference: 0.423 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (E): HA 4.545 4.545 4.454 0.091 RESID 10 (E): H 8.426 8.426 8.454 -0.028 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.091 ppm Count: 1 Average Difference: -0.091 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.028 ppm Count: 1 Average Difference: 0.028 +/- 0.000 ppm