For BMRB entry 19129: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.372 -0.110 RESID 6 (P): CB 31.934 31.934 32.137 -0.203 RESID 7 (W): HA 4.813 4.813 4.764 0.049 RESID 7 (W): H 6.405 6.405 7.412 -1.007 N HA C CA CB H RESID 7 (W): ----- 0.049 ----- ----- ----- -1.007 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: 2 Average Difference: 0.031 +/- 0.112 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: 0.203 ppm Count: 1 Average Difference: 0.203 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.007 ppm Count: 1 Average Difference: 1.007 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.381 -0.119 RESID 6 (P): CB 31.934 31.934 32.135 -0.201 RESID 7 (W): HA 4.813 4.813 4.776 0.037 RESID 7 (W): H 6.405 6.405 7.533 -1.128 N HA C CA CB H RESID 7 (W): ----- 0.037 ----- ----- ----- -1.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.088 ppm Count: 2 Average Difference: 0.041 +/- 0.110 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: 0.201 ppm Count: 1 Average Difference: 0.201 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.128 ppm Count: 1 Average Difference: 1.128 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.380 -0.118 RESID 6 (P): CB 31.934 31.934 32.139 -0.205 RESID 7 (W): HA 4.813 4.813 4.772 0.041 RESID 7 (W): H 6.405 6.405 7.504 -1.099 N HA C CA CB H RESID 7 (W): ----- 0.041 ----- ----- ----- -1.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.088 ppm Count: 2 Average Difference: 0.039 +/- 0.112 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: 0.205 ppm Count: 1 Average Difference: 0.205 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.099 ppm Count: 1 Average Difference: 1.099 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.384 -0.122 RESID 6 (P): CB 31.934 31.934 32.081 -0.147 RESID 7 (W): HA 4.813 4.813 4.811 0.002 RESID 7 (W): H 6.405 6.405 7.480 -1.075 N HA C CA CB H RESID 7 (W): ----- 0.002 ----- ----- ----- -1.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.086 ppm Count: 2 Average Difference: 0.060 +/- 0.088 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: 0.147 ppm Count: 1 Average Difference: 0.147 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.075 ppm Count: 1 Average Difference: 1.075 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.385 -0.123 RESID 6 (P): CB 31.934 31.934 32.078 -0.144 RESID 7 (W): HA 4.813 4.813 4.811 0.002 RESID 7 (W): H 6.405 6.405 7.488 -1.083 N HA C CA CB H RESID 7 (W): ----- 0.002 ----- ----- ----- -1.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.087 ppm Count: 2 Average Difference: 0.061 +/- 0.089 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: 0.144 ppm Count: 1 Average Difference: 0.144 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.083 ppm Count: 1 Average Difference: 1.083 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.384 -0.122 RESID 6 (P): CB 31.934 31.934 32.082 -0.148 RESID 7 (W): HA 4.813 4.813 4.810 0.003 RESID 7 (W): H 6.405 6.405 7.480 -1.075 N HA C CA CB H RESID 7 (W): ----- 0.003 ----- ----- ----- -1.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.086 ppm Count: 2 Average Difference: 0.060 +/- 0.088 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: 0.148 ppm Count: 1 Average Difference: 0.148 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.075 ppm Count: 1 Average Difference: 1.075 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.385 -0.123 RESID 6 (P): CB 31.934 31.934 32.078 -0.144 RESID 7 (W): HA 4.813 4.813 4.812 0.001 RESID 7 (W): H 6.405 6.405 7.488 -1.083 N HA C CA CB H RESID 7 (W): ----- 0.001 ----- ----- ----- -1.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.087 ppm Count: 2 Average Difference: 0.061 +/- 0.088 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: 0.144 ppm Count: 1 Average Difference: 0.144 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.083 ppm Count: 1 Average Difference: 1.083 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.383 -0.121 RESID 6 (P): CB 31.934 31.934 32.085 -0.151 RESID 7 (W): HA 4.813 4.813 4.811 0.002 RESID 7 (W): H 6.405 6.405 7.473 -1.068 N HA C CA CB H RESID 7 (W): ----- 0.002 ----- ----- ----- -1.068 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: 2 Average Difference: 0.059 +/- 0.087 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: 0.151 ppm Count: 1 Average Difference: 0.151 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.068 ppm Count: 1 Average Difference: 1.068 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.383 -0.121 RESID 6 (P): CB 31.934 31.934 32.081 -0.147 RESID 7 (W): HA 4.813 4.813 4.811 0.002 RESID 7 (W): H 6.405 6.405 7.482 -1.077 N HA C CA CB H RESID 7 (W): ----- 0.002 ----- ----- ----- -1.077 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: 2 Average Difference: 0.059 +/- 0.087 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: 0.147 ppm Count: 1 Average Difference: 0.147 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.077 ppm Count: 1 Average Difference: 1.077 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.262 4.262 4.379 -0.117 RESID 6 (P): CB 31.934 31.934 32.075 -0.141 RESID 7 (W): HA 4.813 4.813 4.811 0.002 RESID 7 (W): H 6.405 6.405 7.478 -1.073 N HA C CA CB H RESID 7 (W): ----- 0.002 ----- ----- ----- -1.073 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.083 ppm Count: 2 Average Difference: 0.057 +/- 0.084 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: 0.141 ppm Count: 1 Average Difference: 0.141 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.073 ppm Count: 1 Average Difference: 1.073 +/- 0.000 ppm