For BMRB entry 26538: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.487 -0.447 RESID 7 (T): H 7.430 7.430 7.842 -0.412 RESID 8 (S): HA 4.190 4.190 4.190 -0.000 RESID 8 (S): H 7.810 7.810 7.996 -0.186 RESID 9 (D): HA 4.390 4.390 4.582 -0.192 RESID 9 (D): H 7.960 7.960 8.078 -0.118 N HA C CA CB H RESID 8 (S): ----- -0.000 ----- ----- ----- -0.186 RESID 9 (D): ----- -0.192 ----- ----- ----- -0.118 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 3 Average Difference: 0.213 +/- 0.224 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: 0.270 ppm Count: 3 Average Difference: 0.239 +/- 0.154 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.030 0.010 RESID 7 (T): H 7.430 7.430 8.530 -1.100 RESID 8 (S): HA 4.190 4.190 4.422 -0.232 RESID 8 (S): H 7.810 7.810 8.012 -0.202 RESID 9 (D): HA 4.390 4.390 4.598 -0.208 RESID 9 (D): H 7.960 7.960 8.334 -0.374 N HA C CA CB H RESID 8 (S): ----- -0.232 ----- ----- ----- -0.202 RESID 9 (D): ----- -0.208 ----- ----- ----- -0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 3 Average Difference: 0.144 +/- 0.133 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: 0.681 ppm Count: 3 Average Difference: 0.559 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 3.958 0.082 RESID 7 (T): H 7.430 7.430 8.588 -1.158 RESID 8 (S): HA 4.190 4.190 4.225 -0.035 RESID 8 (S): H 7.810 7.810 8.080 -0.270 RESID 9 (D): HA 4.390 4.390 4.745 -0.355 RESID 9 (D): H 7.960 7.960 7.753 0.207 N HA C CA CB H RESID 8 (S): ----- -0.035 ----- ----- ----- -0.270 RESID 9 (D): ----- -0.355 ----- ----- ----- 0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 3 Average Difference: 0.103 +/- 0.226 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: 0.697 ppm Count: 3 Average Difference: 0.407 +/- 0.693 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.262 -0.222 RESID 7 (T): H 7.430 7.430 7.630 -0.200 RESID 8 (S): HA 4.190 4.190 4.294 -0.104 RESID 8 (S): H 7.810 7.810 8.056 -0.246 RESID 9 (D): HA 4.390 4.390 4.459 -0.069 RESID 9 (D): H 7.960 7.960 7.792 0.168 N HA C CA CB H RESID 8 (S): ----- -0.104 ----- ----- ----- -0.246 RESID 9 (D): ----- -0.069 ----- ----- ----- 0.168 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: 0.131 +/- 0.080 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: 0.208 ppm Count: 3 Average Difference: 0.093 +/- 0.227 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.318 -0.278 RESID 7 (T): H 7.430 7.430 8.375 -0.945 RESID 8 (S): HA 4.190 4.190 4.177 0.013 RESID 8 (S): H 7.810 7.810 8.050 -0.240 RESID 9 (D): HA 4.390 4.390 4.448 -0.058 RESID 9 (D): H 7.960 7.960 8.631 -0.671 N HA C CA CB H RESID 8 (S): ----- 0.013 ----- ----- ----- -0.240 RESID 9 (D): ----- -0.058 ----- ----- ----- -0.671 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 3 Average Difference: 0.108 +/- 0.151 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: 0.683 ppm Count: 3 Average Difference: 0.619 +/- 0.356 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.285 -0.245 RESID 7 (T): H 7.430 7.430 7.903 -0.473 RESID 8 (S): HA 4.190 4.190 3.591 0.599 RESID 8 (S): H 7.810 7.810 8.158 -0.348 RESID 9 (D): HA 4.390 4.390 4.375 0.015 RESID 9 (D): H 7.960 7.960 7.560 0.400 N HA C CA CB H RESID 8 (S): ----- 0.599 ----- ----- ----- -0.348 RESID 9 (D): ----- 0.015 ----- ----- ----- 0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 3 Average Difference: -0.123 +/- 0.432 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: 0.410 ppm Count: 3 Average Difference: 0.140 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.412 -0.372 RESID 7 (T): H 7.430 7.430 8.516 -1.086 RESID 8 (S): HA 4.190 4.190 4.425 -0.235 RESID 8 (S): H 7.810 7.810 7.708 0.102 RESID 9 (D): HA 4.390 4.390 4.751 -0.361 RESID 9 (D): H 7.960 7.960 8.435 -0.475 N HA C CA CB H RESID 8 (S): ----- -0.235 ----- ----- ----- 0.102 RESID 9 (D): ----- -0.361 ----- ----- ----- -0.475 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 3 Average Difference: 0.323 +/- 0.076 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: 0.687 ppm Count: 3 Average Difference: 0.486 +/- 0.594 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.458 -0.418 RESID 7 (T): H 7.430 7.430 8.517 -1.087 RESID 8 (S): HA 4.190 4.190 4.261 -0.071 RESID 8 (S): H 7.810 7.810 7.899 -0.089 RESID 9 (D): HA 4.390 4.390 4.593 -0.203 RESID 9 (D): H 7.960 7.960 8.478 -0.518 N HA C CA CB H RESID 8 (S): ----- -0.071 ----- ----- ----- -0.089 RESID 9 (D): ----- -0.203 ----- ----- ----- -0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 3 Average Difference: 0.231 +/- 0.175 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: 0.697 ppm Count: 3 Average Difference: 0.565 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 3.683 0.357 RESID 7 (T): H 7.430 7.430 8.220 -0.790 RESID 8 (S): HA 4.190 4.190 4.194 -0.003 RESID 8 (S): H 7.810 7.810 7.969 -0.159 RESID 9 (D): HA 4.390 4.390 4.443 -0.053 RESID 9 (D): H 7.960 7.960 7.658 0.302 N HA C CA CB H RESID 8 (S): ----- -0.003 ----- ----- ----- -0.159 RESID 9 (D): ----- -0.053 ----- ----- ----- 0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 3 Average Difference: -0.100 +/- 0.224 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: 0.497 ppm Count: 3 Average Difference: 0.216 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 3.827 0.213 RESID 7 (T): H 7.430 7.430 8.360 -0.930 RESID 8 (S): HA 4.190 4.190 4.332 -0.142 RESID 8 (S): H 7.810 7.810 8.163 -0.353 RESID 9 (D): HA 4.390 4.390 4.507 -0.117 RESID 9 (D): H 7.960 7.960 7.922 0.038 N HA C CA CB H RESID 8 (S): ----- -0.142 ----- ----- ----- -0.353 RESID 9 (D): ----- -0.117 ----- ----- ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 3 Average Difference: 0.015 +/- 0.198 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: 0.575 ppm Count: 3 Average Difference: 0.415 +/- 0.487 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 3.537 0.503 RESID 7 (T): H 7.430 7.430 8.327 -0.897 RESID 8 (S): HA 4.190 4.190 4.187 0.003 RESID 8 (S): H 7.810 7.810 7.944 -0.134 RESID 9 (D): HA 4.390 4.390 4.393 -0.003 RESID 9 (D): H 7.960 7.960 7.550 0.410 N HA C CA CB H RESID 8 (S): ----- 0.003 ----- ----- ----- -0.134 RESID 9 (D): ----- -0.003 ----- ----- ----- 0.410 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 3 Average Difference: -0.168 +/- 0.291 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: 0.574 ppm Count: 3 Average Difference: 0.207 +/- 0.656 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.149 -0.109 RESID 7 (T): H 7.430 7.430 8.319 -0.889 RESID 8 (S): HA 4.190 4.190 4.391 -0.201 RESID 8 (S): H 7.810 7.810 8.088 -0.278 RESID 9 (D): HA 4.390 4.390 4.484 -0.094 RESID 9 (D): H 7.960 7.960 8.190 -0.230 N HA C CA CB H RESID 8 (S): ----- -0.201 ----- ----- ----- -0.278 RESID 9 (D): ----- -0.094 ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 3 Average Difference: 0.135 +/- 0.058 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: 0.554 ppm Count: 3 Average Difference: 0.466 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.085 -0.045 RESID 7 (T): H 7.430 7.430 8.478 -1.048 RESID 8 (S): HA 4.190 4.190 4.185 0.005 RESID 8 (S): H 7.810 7.810 8.341 -0.531 RESID 9 (D): HA 4.390 4.390 4.427 -0.037 RESID 9 (D): H 7.960 7.960 8.231 -0.271 N HA C CA CB H RESID 8 (S): ----- 0.005 ----- ----- ----- -0.531 RESID 9 (D): ----- -0.037 ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.034 ppm Count: 3 Average Difference: 0.026 +/- 0.027 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: 0.696 ppm Count: 3 Average Difference: 0.617 +/- 0.396 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 3.813 0.227 RESID 7 (T): H 7.430 7.430 7.109 0.321 RESID 8 (S): HA 4.190 4.190 4.250 -0.060 RESID 8 (S): H 7.810 7.810 8.159 -0.349 RESID 9 (D): HA 4.390 4.390 4.624 -0.234 RESID 9 (D): H 7.960 7.960 7.984 -0.024 N HA C CA CB H RESID 8 (S): ----- -0.060 ----- ----- ----- -0.349 RESID 9 (D): ----- -0.234 ----- ----- ----- -0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 3 Average Difference: 0.023 +/- 0.233 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: 0.274 ppm Count: 3 Average Difference: 0.018 +/- 0.335 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (T): HA 4.040 4.040 4.583 -0.543 RESID 7 (T): H 7.430 7.430 8.428 -0.998 RESID 8 (S): HA 4.190 4.190 4.181 0.009 RESID 8 (S): H 7.810 7.810 7.829 -0.019 RESID 9 (D): HA 4.390 4.390 4.441 -0.051 RESID 9 (D): H 7.960 7.960 8.551 -0.591 N HA C CA CB H RESID 8 (S): ----- 0.009 ----- ----- ----- -0.019 RESID 9 (D): ----- -0.051 ----- ----- ----- -0.591 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 3 Average Difference: 0.195 +/- 0.303 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: 0.670 ppm Count: 3 Average Difference: 0.536 +/- 0.492 ppm