For BMRB entry 19131: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.780 0.150 RESID 2 (C): H 8.817 8.817 8.212 0.605 RESID 6 (P): HA 4.202 4.202 4.301 -0.099 RESID 6 (P): CA 63.248 63.248 64.050 -0.802 RESID 6 (P): CB 29.920 29.920 32.034 -2.114 RESID 7 (W): HA 4.667 4.667 4.941 -0.274 RESID 7 (W): H 6.549 6.549 7.088 -0.539 N HA C CA CB H RESID 6 (P): ----- -0.099 ----- -0.802 -2.114 ----- RESID 7 (W): ----- -0.274 ----- ----- ----- -0.539 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 3 Average Difference: 0.075 +/- 0.213 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: 0.802 ppm Count: 1 Average Difference: 0.802 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 1 Average Difference: 2.114 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 2 Average Difference: -0.033 +/- 0.808 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.811 0.119 RESID 2 (C): H 8.817 8.817 8.176 0.641 RESID 6 (P): HA 4.202 4.202 4.301 -0.099 RESID 6 (P): CA 63.248 63.248 64.049 -0.801 RESID 6 (P): CB 29.920 29.920 32.032 -2.112 RESID 7 (W): HA 4.667 4.667 4.942 -0.275 RESID 7 (W): H 6.549 6.549 7.085 -0.536 N HA C CA CB H RESID 6 (P): ----- -0.099 ----- -0.801 -2.112 ----- RESID 7 (W): ----- -0.275 ----- ----- ----- -0.536 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 3 Average Difference: 0.085 +/- 0.197 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: 0.801 ppm Count: 1 Average Difference: 0.801 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.112 ppm Count: 1 Average Difference: 2.112 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 2 Average Difference: -0.052 +/- 0.832 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.800 0.130 RESID 2 (C): H 8.817 8.817 8.225 0.592 RESID 6 (P): HA 4.202 4.202 4.301 -0.099 RESID 6 (P): CA 63.248 63.248 64.052 -0.804 RESID 6 (P): CB 29.920 29.920 32.033 -2.113 RESID 7 (W): HA 4.667 4.667 4.942 -0.275 RESID 7 (W): H 6.549 6.549 7.092 -0.543 N HA C CA CB H RESID 6 (P): ----- -0.099 ----- -0.804 -2.113 ----- RESID 7 (W): ----- -0.275 ----- ----- ----- -0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 3 Average Difference: 0.081 +/- 0.203 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: 0.804 ppm Count: 1 Average Difference: 0.804 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.113 ppm Count: 1 Average Difference: 2.113 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 2 Average Difference: -0.025 +/- 0.803 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.803 0.127 RESID 2 (C): H 8.817 8.817 8.164 0.653 RESID 6 (P): HA 4.202 4.202 4.302 -0.100 RESID 6 (P): CA 63.248 63.248 64.051 -0.803 RESID 6 (P): CB 29.920 29.920 32.038 -2.118 RESID 7 (W): HA 4.667 4.667 4.942 -0.275 RESID 7 (W): H 6.549 6.549 7.091 -0.542 N HA C CA CB H RESID 6 (P): ----- -0.100 ----- -0.803 -2.118 ----- RESID 7 (W): ----- -0.275 ----- ----- ----- -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 3 Average Difference: 0.083 +/- 0.201 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: 0.803 ppm Count: 1 Average Difference: 0.803 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.118 ppm Count: 1 Average Difference: 2.118 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 2 Average Difference: -0.055 +/- 0.845 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.796 0.134 RESID 2 (C): H 8.817 8.817 8.166 0.651 RESID 6 (P): HA 4.202 4.202 4.303 -0.101 RESID 6 (P): CA 63.248 63.248 64.048 -0.800 RESID 6 (P): CB 29.920 29.920 32.040 -2.120 RESID 7 (W): HA 4.667 4.667 4.942 -0.275 RESID 7 (W): H 6.549 6.549 7.089 -0.540 N HA C CA CB H RESID 6 (P): ----- -0.101 ----- -0.800 -2.120 ----- RESID 7 (W): ----- -0.275 ----- ----- ----- -0.540 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 3 Average Difference: 0.081 +/- 0.205 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: 0.800 ppm Count: 1 Average Difference: 0.800 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.120 ppm Count: 1 Average Difference: 2.120 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 2 Average Difference: -0.055 +/- 0.842 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.778 0.152 RESID 2 (C): H 8.817 8.817 8.499 0.318 RESID 6 (P): HA 4.202 4.202 4.298 -0.096 RESID 6 (P): CA 63.248 63.248 64.058 -0.810 RESID 6 (P): CB 29.920 29.920 32.023 -2.103 RESID 7 (W): HA 4.667 4.667 4.941 -0.274 RESID 7 (W): H 6.549 6.549 7.086 -0.537 N HA C CA CB H RESID 6 (P): ----- -0.096 ----- -0.810 -2.103 ----- RESID 7 (W): ----- -0.274 ----- ----- ----- -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 3 Average Difference: 0.073 +/- 0.214 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: 0.810 ppm Count: 1 Average Difference: 0.810 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.103 ppm Count: 1 Average Difference: 2.103 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 2 Average Difference: 0.110 +/- 0.605 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.762 0.168 RESID 2 (C): H 8.817 8.817 8.410 0.407 RESID 6 (P): HA 4.202 4.202 4.297 -0.095 RESID 6 (P): CA 63.248 63.248 64.057 -0.809 RESID 6 (P): CB 29.920 29.920 32.017 -2.097 RESID 7 (W): HA 4.667 4.667 4.941 -0.274 RESID 7 (W): H 6.549 6.549 7.087 -0.538 N HA C CA CB H RESID 6 (P): ----- -0.095 ----- -0.809 -2.097 ----- RESID 7 (W): ----- -0.274 ----- ----- ----- -0.538 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 3 Average Difference: 0.067 +/- 0.222 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: 0.809 ppm Count: 1 Average Difference: 0.809 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 1 Average Difference: 2.097 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 2 Average Difference: 0.066 +/- 0.668 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.890 0.040 RESID 2 (C): H 8.817 8.817 8.476 0.341 RESID 6 (P): HA 4.202 4.202 4.288 -0.086 RESID 6 (P): CA 63.248 63.248 64.028 -0.780 RESID 6 (P): CB 29.920 29.920 31.991 -2.071 RESID 7 (W): HA 4.667 4.667 4.941 -0.274 RESID 7 (W): H 6.549 6.549 7.023 -0.474 N HA C CA CB H RESID 6 (P): ----- -0.086 ----- -0.780 -2.071 ----- RESID 7 (W): ----- -0.274 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 3 Average Difference: 0.107 +/- 0.158 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: 0.780 ppm Count: 1 Average Difference: 0.780 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 1 Average Difference: 2.071 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 2 Average Difference: 0.067 +/- 0.576 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.857 0.073 RESID 2 (C): H 8.817 8.817 8.529 0.288 RESID 6 (P): HA 4.202 4.202 4.288 -0.086 RESID 6 (P): CA 63.248 63.248 64.030 -0.782 RESID 6 (P): CB 29.920 29.920 31.987 -2.067 RESID 7 (W): HA 4.667 4.667 4.940 -0.273 RESID 7 (W): H 6.549 6.549 7.031 -0.482 N HA C CA CB H RESID 6 (P): ----- -0.086 ----- -0.782 -2.067 ----- RESID 7 (W): ----- -0.273 ----- ----- ----- -0.482 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 3 Average Difference: 0.096 +/- 0.173 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: 0.782 ppm Count: 1 Average Difference: 0.782 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 1 Average Difference: 2.067 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 2 Average Difference: 0.097 +/- 0.544 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.930 4.930 4.877 0.053 RESID 2 (C): H 8.817 8.817 8.469 0.348 RESID 6 (P): HA 4.202 4.202 4.288 -0.086 RESID 6 (P): CA 63.248 63.248 64.030 -0.782 RESID 6 (P): CB 29.920 29.920 31.991 -2.071 RESID 7 (W): HA 4.667 4.667 4.941 -0.274 RESID 7 (W): H 6.549 6.549 7.023 -0.474 N HA C CA CB H RESID 6 (P): ----- -0.086 ----- -0.782 -2.071 ----- RESID 7 (W): ----- -0.274 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 3 Average Difference: 0.102 +/- 0.164 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: 0.782 ppm Count: 1 Average Difference: 0.782 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 1 Average Difference: 2.071 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 2 Average Difference: 0.063 +/- 0.582 ppm