For BMRB entry 19128: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.188 -1.022 RESID 6 (P): CB 33.606 33.606 32.450 1.157 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.147 0.004 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.732 ppm Count: 2 Average Difference: 0.426 +/- 0.842 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: 1.156 ppm Count: 1 Average Difference: -1.156 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.004 ppm Count: 1 Average Difference: -0.004 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.186 -1.020 RESID 6 (P): CB 33.606 33.606 32.450 1.156 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.147 0.004 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.731 ppm Count: 2 Average Difference: 0.426 +/- 0.841 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: 1.156 ppm Count: 1 Average Difference: -1.156 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.004 ppm Count: 1 Average Difference: -0.004 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.187 -1.021 RESID 6 (P): CB 33.606 33.606 32.449 1.157 RESID 7 (W): HA 4.703 4.703 4.535 0.168 RESID 7 (W): H 8.151 8.151 8.147 0.004 N HA C CA CB H RESID 7 (W): ----- 0.168 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.731 ppm Count: 2 Average Difference: 0.426 +/- 0.841 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: 1.157 ppm Count: 1 Average Difference: -1.157 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.004 ppm Count: 1 Average Difference: -0.004 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.190 -1.024 RESID 6 (P): CB 33.606 33.606 32.353 1.253 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.148 0.003 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.734 ppm Count: 2 Average Difference: 0.427 +/- 0.844 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: 1.253 ppm Count: 1 Average Difference: -1.253 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.003 ppm Count: 1 Average Difference: -0.003 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.189 -1.023 RESID 6 (P): CB 33.606 33.606 32.451 1.155 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.147 0.004 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.733 ppm Count: 2 Average Difference: 0.427 +/- 0.843 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: 1.155 ppm Count: 1 Average Difference: -1.155 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.004 ppm Count: 1 Average Difference: -0.004 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.187 -1.021 RESID 6 (P): CB 33.606 33.606 32.450 1.156 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.148 0.003 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.732 ppm Count: 2 Average Difference: 0.426 +/- 0.842 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: 1.156 ppm Count: 1 Average Difference: -1.156 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.003 ppm Count: 1 Average Difference: -0.003 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.188 -1.022 RESID 6 (P): CB 33.606 33.606 32.450 1.156 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.146 0.005 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.732 ppm Count: 2 Average Difference: 0.426 +/- 0.842 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: 1.156 ppm Count: 1 Average Difference: -1.156 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.005 ppm Count: 1 Average Difference: -0.005 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.181 -1.015 RESID 6 (P): CB 33.606 33.606 32.237 1.369 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.146 0.005 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.005 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: 0.423 +/- 0.838 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: 1.369 ppm Count: 1 Average Difference: -1.369 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.005 ppm Count: 1 Average Difference: -0.005 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.181 -1.015 RESID 6 (P): CB 33.606 33.606 32.237 1.369 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.146 0.005 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.005 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: 0.423 +/- 0.838 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: 1.369 ppm Count: 1 Average Difference: -1.369 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.005 ppm Count: 1 Average Difference: -0.005 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 3.166 3.166 4.180 -1.014 RESID 6 (P): CB 33.606 33.606 32.236 1.370 RESID 7 (W): HA 4.703 4.703 4.534 0.169 RESID 7 (W): H 8.151 8.151 8.146 0.005 N HA C CA CB H RESID 7 (W): ----- 0.169 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.727 ppm Count: 2 Average Difference: 0.423 +/- 0.837 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: 1.370 ppm Count: 1 Average Difference: -1.370 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.005 ppm Count: 1 Average Difference: -0.005 +/- 0.000 ppm