For BMRB entry 19133: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.084 -0.162 RESID 2 (C): H 7.918 7.918 8.251 -0.333 RESID 6 (P): HA 4.193 4.193 4.384 -0.191 RESID 7 (W): HA 4.555 4.555 4.787 -0.232 RESID 7 (W): H 7.022 7.022 7.895 -0.873 N HA C CA CB H RESID 6 (P): ----- -0.191 ----- ----- ----- ----- RESID 7 (W): ----- -0.232 ----- ----- ----- -0.873 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 3 Average Difference: 0.195 +/- 0.035 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: 0.661 ppm Count: 2 Average Difference: 0.603 +/- 0.381 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.101 -0.179 RESID 2 (C): H 7.918 7.918 8.289 -0.371 RESID 6 (P): HA 4.193 4.193 4.480 -0.287 RESID 7 (W): HA 4.555 4.555 4.766 -0.211 RESID 7 (W): H 7.022 7.022 8.127 -1.105 N HA C CA CB H RESID 6 (P): ----- -0.287 ----- ----- ----- ----- RESID 7 (W): ----- -0.211 ----- ----- ----- -1.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 3 Average Difference: 0.226 +/- 0.055 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: 0.824 ppm Count: 2 Average Difference: 0.738 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.120 -0.198 RESID 2 (C): H 7.918 7.918 8.160 -0.242 RESID 6 (P): HA 4.193 4.193 4.419 -0.226 RESID 7 (W): HA 4.555 4.555 4.783 -0.228 RESID 7 (W): H 7.022 7.022 7.897 -0.875 N HA C CA CB H RESID 6 (P): ----- -0.226 ----- ----- ----- ----- RESID 7 (W): ----- -0.228 ----- ----- ----- -0.875 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 3 Average Difference: 0.217 +/- 0.017 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: 0.642 ppm Count: 2 Average Difference: 0.559 +/- 0.448 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.110 -0.188 RESID 2 (C): H 7.918 7.918 8.302 -0.384 RESID 6 (P): HA 4.193 4.193 4.482 -0.289 RESID 7 (W): HA 4.555 4.555 4.753 -0.198 RESID 7 (W): H 7.022 7.022 8.147 -1.125 N HA C CA CB H RESID 6 (P): ----- -0.289 ----- ----- ----- ----- RESID 7 (W): ----- -0.198 ----- ----- ----- -1.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 3 Average Difference: 0.225 +/- 0.056 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: 0.840 ppm Count: 2 Average Difference: 0.754 +/- 0.524 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.091 -0.169 RESID 2 (C): H 7.918 7.918 8.342 -0.424 RESID 6 (P): HA 4.193 4.193 4.529 -0.336 RESID 7 (W): HA 4.555 4.555 4.763 -0.208 RESID 7 (W): H 7.022 7.022 8.046 -1.024 N HA C CA CB H RESID 6 (P): ----- -0.336 ----- ----- ----- ----- RESID 7 (W): ----- -0.208 ----- ----- ----- -1.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 3 Average Difference: 0.238 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.784 ppm Count: 2 Average Difference: 0.724 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.076 -0.154 RESID 2 (C): H 7.918 7.918 8.280 -0.362 RESID 6 (P): HA 4.193 4.193 4.422 -0.229 RESID 7 (W): HA 4.555 4.555 4.766 -0.211 RESID 7 (W): H 7.022 7.022 7.952 -0.930 N HA C CA CB H RESID 6 (P): ----- -0.229 ----- ----- ----- ----- RESID 7 (W): ----- -0.211 ----- ----- ----- -0.930 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 3 Average Difference: 0.198 +/- 0.039 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: 0.706 ppm Count: 2 Average Difference: 0.646 +/- 0.402 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.092 -0.170 RESID 2 (C): H 7.918 7.918 8.320 -0.402 RESID 6 (P): HA 4.193 4.193 4.494 -0.301 RESID 7 (W): HA 4.555 4.555 4.760 -0.205 RESID 7 (W): H 7.022 7.022 8.114 -1.092 N HA C CA CB H RESID 6 (P): ----- -0.301 ----- ----- ----- ----- RESID 7 (W): ----- -0.205 ----- ----- ----- -1.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 3 Average Difference: 0.225 +/- 0.068 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: 0.823 ppm Count: 2 Average Difference: 0.747 +/- 0.488 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.065 -0.143 RESID 2 (C): H 7.918 7.918 8.332 -0.414 RESID 6 (P): HA 4.193 4.193 4.318 -0.125 RESID 7 (W): HA 4.555 4.555 4.769 -0.214 RESID 7 (W): H 7.022 7.022 7.826 -0.804 N HA C CA CB H RESID 6 (P): ----- -0.125 ----- ----- ----- ----- RESID 7 (W): ----- -0.214 ----- ----- ----- -0.804 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 3 Average Difference: 0.161 +/- 0.047 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: 0.639 ppm Count: 2 Average Difference: 0.609 +/- 0.275 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.101 -0.179 RESID 2 (C): H 7.918 7.918 8.286 -0.368 RESID 6 (P): HA 4.193 4.193 4.469 -0.276 RESID 7 (W): HA 4.555 4.555 4.762 -0.207 RESID 7 (W): H 7.022 7.022 8.152 -1.130 N HA C CA CB H RESID 6 (P): ----- -0.276 ----- ----- ----- ----- RESID 7 (W): ----- -0.207 ----- ----- ----- -1.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 3 Average Difference: 0.221 +/- 0.050 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: 0.841 ppm Count: 2 Average Difference: 0.749 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.922 4.922 5.133 -0.211 RESID 2 (C): H 7.918 7.918 8.172 -0.254 RESID 6 (P): HA 4.193 4.193 4.450 -0.257 RESID 7 (W): HA 4.555 4.555 4.650 -0.095 RESID 7 (W): H 7.022 7.022 7.889 -0.867 N HA C CA CB H RESID 6 (P): ----- -0.257 ----- ----- ----- ----- RESID 7 (W): ----- -0.095 ----- ----- ----- -0.867 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 3 Average Difference: 0.188 +/- 0.083 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: 0.639 ppm Count: 2 Average Difference: 0.561 +/- 0.433 ppm