For BMRB entry 19130: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.839 -0.070 RESID 2 (C): H 8.438 8.438 8.426 0.012 RESID 6 (P): HA 3.167 3.167 3.406 -0.239 RESID 6 (P): CA 61.440 61.440 62.532 -1.092 RESID 6 (P): CB 31.459 31.459 31.189 0.270 RESID 7 (W): HA 4.548 4.548 4.603 -0.055 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.239 ----- -1.092 0.270 ----- RESID 7 (W): ----- -0.055 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 3 Average Difference: 0.121 +/- 0.102 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: 1.092 ppm Count: 1 Average Difference: 1.092 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.270 ppm Count: 1 Average Difference: -0.270 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 2 Average Difference: -0.413 +/- 0.567 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.837 -0.068 RESID 2 (C): H 8.438 8.438 8.518 -0.080 RESID 6 (P): HA 3.167 3.167 3.407 -0.240 RESID 6 (P): CA 61.440 61.440 62.534 -1.094 RESID 6 (P): CB 31.459 31.459 31.189 0.270 RESID 7 (W): HA 4.548 4.548 4.603 -0.055 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.240 ----- -1.094 0.270 ----- RESID 7 (W): ----- -0.055 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 3 Average Difference: 0.121 +/- 0.103 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: 1.094 ppm Count: 1 Average Difference: 1.094 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.270 ppm Count: 1 Average Difference: -0.270 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 2 Average Difference: -0.367 +/- 0.632 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.839 -0.070 RESID 2 (C): H 8.438 8.438 8.517 -0.079 RESID 6 (P): HA 3.167 3.167 3.406 -0.239 RESID 6 (P): CA 61.440 61.440 62.535 -1.095 RESID 6 (P): CB 31.459 31.459 31.189 0.270 RESID 7 (W): HA 4.548 4.548 4.602 -0.054 RESID 7 (W): H 8.425 8.425 7.610 0.815 N HA C CA CB H RESID 6 (P): ----- -0.239 ----- -1.095 0.270 ----- RESID 7 (W): ----- -0.054 ----- ----- ----- 0.815 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 3 Average Difference: 0.121 +/- 0.102 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: 1.095 ppm Count: 1 Average Difference: 1.095 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.270 ppm Count: 1 Average Difference: -0.270 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 2 Average Difference: -0.368 +/- 0.632 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.834 -0.065 RESID 2 (C): H 8.438 8.438 8.525 -0.087 RESID 6 (P): HA 3.167 3.167 3.407 -0.240 RESID 6 (P): CA 61.440 61.440 62.536 -1.096 RESID 6 (P): CB 31.459 31.459 31.191 0.268 RESID 7 (W): HA 4.548 4.548 4.602 -0.054 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.240 ----- -1.096 0.268 ----- RESID 7 (W): ----- -0.054 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 3 Average Difference: 0.120 +/- 0.104 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: 1.096 ppm Count: 1 Average Difference: 1.096 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.268 ppm Count: 1 Average Difference: -0.268 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 2 Average Difference: -0.364 +/- 0.637 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.836 -0.067 RESID 2 (C): H 8.438 8.438 8.535 -0.097 RESID 6 (P): HA 3.167 3.167 3.406 -0.239 RESID 6 (P): CA 61.440 61.440 62.535 -1.095 RESID 6 (P): CB 31.459 31.459 31.189 0.269 RESID 7 (W): HA 4.548 4.548 4.603 -0.055 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.239 ----- -1.095 0.269 ----- RESID 7 (W): ----- -0.055 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 3 Average Difference: 0.120 +/- 0.103 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: 1.095 ppm Count: 1 Average Difference: 1.095 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.269 ppm Count: 1 Average Difference: -0.269 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 2 Average Difference: -0.359 +/- 0.644 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.842 -0.073 RESID 2 (C): H 8.438 8.438 8.453 -0.015 RESID 6 (P): HA 3.167 3.167 3.402 -0.235 RESID 6 (P): CA 61.440 61.440 62.536 -1.096 RESID 6 (P): CB 31.459 31.459 31.190 0.269 RESID 7 (W): HA 4.548 4.548 4.602 -0.054 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.235 ----- -1.096 0.269 ----- RESID 7 (W): ----- -0.054 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 3 Average Difference: 0.121 +/- 0.099 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: 1.096 ppm Count: 1 Average Difference: 1.096 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.269 ppm Count: 1 Average Difference: -0.269 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 2 Average Difference: -0.400 +/- 0.586 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.845 -0.076 RESID 2 (C): H 8.438 8.438 8.544 -0.106 RESID 6 (P): HA 3.167 3.167 3.403 -0.236 RESID 6 (P): CA 61.440 61.440 62.536 -1.096 RESID 6 (P): CB 31.459 31.459 31.190 0.269 RESID 7 (W): HA 4.548 4.548 4.602 -0.054 RESID 7 (W): H 8.425 8.425 7.611 0.814 N HA C CA CB H RESID 6 (P): ----- -0.236 ----- -1.096 0.269 ----- RESID 7 (W): ----- -0.054 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 3 Average Difference: 0.122 +/- 0.099 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: 1.096 ppm Count: 1 Average Difference: 1.096 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.269 ppm Count: 1 Average Difference: -0.269 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 2 Average Difference: -0.354 +/- 0.650 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.853 -0.084 RESID 2 (C): H 8.438 8.438 8.439 -0.001 RESID 6 (P): HA 3.167 3.167 3.639 -0.472 RESID 6 (P): CA 61.440 61.440 62.937 -1.497 RESID 6 (P): CB 31.459 31.459 32.105 -0.646 RESID 7 (W): HA 4.548 4.548 4.557 -0.009 RESID 7 (W): H 8.425 8.425 8.325 0.100 N HA C CA CB H RESID 6 (P): ----- -0.472 ----- -1.497 -0.646 ----- RESID 7 (W): ----- -0.009 ----- ----- ----- 0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 3 Average Difference: 0.188 +/- 0.249 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: 1.497 ppm Count: 1 Average Difference: 1.497 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.646 ppm Count: 1 Average Difference: 0.646 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.070 ppm Count: 2 Average Difference: -0.049 +/- 0.071 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.847 -0.078 RESID 2 (C): H 8.438 8.438 8.434 0.004 RESID 6 (P): HA 3.167 3.167 3.640 -0.473 RESID 6 (P): CA 61.440 61.440 62.936 -1.496 RESID 6 (P): CB 31.459 31.459 32.105 -0.646 RESID 7 (W): HA 4.548 4.548 4.557 -0.009 RESID 7 (W): H 8.425 8.425 8.326 0.099 N HA C CA CB H RESID 6 (P): ----- -0.473 ----- -1.496 -0.646 ----- RESID 7 (W): ----- -0.009 ----- ----- ----- 0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 3 Average Difference: 0.187 +/- 0.250 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: 1.496 ppm Count: 1 Average Difference: 1.496 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.646 ppm Count: 1 Average Difference: 0.646 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.070 ppm Count: 2 Average Difference: -0.052 +/- 0.067 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.769 4.769 4.850 -0.081 RESID 2 (C): H 8.438 8.438 8.408 0.030 RESID 6 (P): HA 3.167 3.167 3.639 -0.472 RESID 6 (P): CA 61.440 61.440 62.936 -1.496 RESID 6 (P): CB 31.459 31.459 32.106 -0.647 RESID 7 (W): HA 4.548 4.548 4.557 -0.009 RESID 7 (W): H 8.425 8.425 8.326 0.099 N HA C CA CB H RESID 6 (P): ----- -0.472 ----- -1.496 -0.647 ----- RESID 7 (W): ----- -0.009 ----- ----- ----- 0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 3 Average Difference: 0.187 +/- 0.249 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: 1.496 ppm Count: 1 Average Difference: 1.496 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.647 ppm Count: 1 Average Difference: 0.647 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.073 ppm Count: 2 Average Difference: -0.064 +/- 0.049 ppm