For BMRB entry 19190: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.998 -0.247 RESID 2 (W): CA 57.320 57.320 57.216 0.104 RESID 2 (W): CB 30.760 30.760 31.311 -0.551 RESID 2 (W): H 8.537 8.537 8.076 0.461 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 1 Average Difference: 0.247 +/- 0.000 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: 0.104 ppm Count: 1 Average Difference: -0.104 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.551 ppm Count: 1 Average Difference: 0.551 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 1 Average Difference: -0.461 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.887 -0.136 RESID 2 (W): CA 57.320 57.320 57.144 0.176 RESID 2 (W): CB 30.760 30.760 31.278 -0.518 RESID 2 (W): H 8.537 8.537 8.130 0.407 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.136 ppm Count: 1 Average Difference: 0.136 +/- 0.000 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: 0.176 ppm Count: 1 Average Difference: -0.176 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.518 ppm Count: 1 Average Difference: 0.518 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 1 Average Difference: -0.407 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.035 -0.284 RESID 2 (W): CA 57.320 57.320 57.203 0.117 RESID 2 (W): CB 30.760 30.760 31.357 -0.597 RESID 2 (W): H 8.537 8.537 8.118 0.419 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 1 Average Difference: 0.284 +/- 0.000 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: 0.117 ppm Count: 1 Average Difference: -0.117 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.597 ppm Count: 1 Average Difference: 0.597 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 1 Average Difference: -0.419 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.881 -0.130 RESID 2 (W): CA 57.320 57.320 57.333 -0.013 RESID 2 (W): CB 30.760 30.760 31.048 -0.288 RESID 2 (W): H 8.537 8.537 8.048 0.489 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 1 Average Difference: 0.130 +/- 0.000 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: 0.013 ppm Count: 1 Average Difference: 0.013 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.288 ppm Count: 1 Average Difference: 0.288 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 1 Average Difference: -0.489 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.971 -0.220 RESID 2 (W): CA 57.320 57.320 57.137 0.183 RESID 2 (W): CB 30.760 30.760 31.326 -0.566 RESID 2 (W): H 8.537 8.537 8.132 0.405 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 1 Average Difference: 0.220 +/- 0.000 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: 0.183 ppm Count: 1 Average Difference: -0.183 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.566 ppm Count: 1 Average Difference: 0.566 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 1 Average Difference: -0.405 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.019 -0.268 RESID 2 (W): CA 57.320 57.320 57.123 0.196 RESID 2 (W): CB 30.760 30.760 31.336 -0.576 RESID 2 (W): H 8.537 8.537 8.200 0.337 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 1 Average Difference: 0.268 +/- 0.000 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: 0.196 ppm Count: 1 Average Difference: -0.196 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.576 ppm Count: 1 Average Difference: 0.576 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 1 Average Difference: -0.337 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.990 -0.239 RESID 2 (W): CA 57.320 57.320 57.154 0.166 RESID 2 (W): CB 30.760 30.760 31.238 -0.478 RESID 2 (W): H 8.537 8.537 8.133 0.404 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 1 Average Difference: 0.239 +/- 0.000 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: 0.166 ppm Count: 1 Average Difference: -0.166 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.478 ppm Count: 1 Average Difference: 0.478 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 1 Average Difference: -0.404 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.874 -0.123 RESID 2 (W): CA 57.320 57.320 57.045 0.275 RESID 2 (W): CB 30.760 30.760 31.250 -0.490 RESID 2 (W): H 8.537 8.537 8.030 0.507 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.123 ppm Count: 1 Average Difference: 0.123 +/- 0.000 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: 0.275 ppm Count: 1 Average Difference: -0.275 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.490 ppm Count: 1 Average Difference: 0.490 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 1 Average Difference: -0.507 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.943 -0.192 RESID 2 (W): CA 57.320 57.320 57.083 0.237 RESID 2 (W): CB 30.760 30.760 31.125 -0.365 RESID 2 (W): H 8.537 8.537 8.131 0.406 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 1 Average Difference: 0.192 +/- 0.000 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: 0.237 ppm Count: 1 Average Difference: -0.237 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.365 ppm Count: 1 Average Difference: 0.365 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 1 Average Difference: -0.406 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.082 -0.331 RESID 2 (W): CA 57.320 57.320 57.046 0.274 RESID 2 (W): CB 30.760 30.760 31.175 -0.415 RESID 2 (W): H 8.537 8.537 8.140 0.397 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 1 Average Difference: 0.331 +/- 0.000 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: 0.274 ppm Count: 1 Average Difference: -0.274 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.415 ppm Count: 1 Average Difference: 0.415 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 1 Average Difference: -0.397 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.907 -0.156 RESID 2 (W): CA 57.320 57.320 57.328 -0.008 RESID 2 (W): CB 30.760 30.760 31.031 -0.271 RESID 2 (W): H 8.537 8.537 8.144 0.393 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 1 Average Difference: 0.156 +/- 0.000 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: 0.008 ppm Count: 1 Average Difference: 0.008 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.271 ppm Count: 1 Average Difference: 0.271 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 1 Average Difference: -0.393 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.946 -0.195 RESID 2 (W): CA 57.320 57.320 57.178 0.142 RESID 2 (W): CB 30.760 30.760 31.148 -0.389 RESID 2 (W): H 8.537 8.537 8.194 0.343 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 1 Average Difference: 0.195 +/- 0.000 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: 0.142 ppm Count: 1 Average Difference: -0.142 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.389 ppm Count: 1 Average Difference: 0.389 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 1 Average Difference: -0.343 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.089 -0.338 RESID 2 (W): CA 57.320 57.320 57.160 0.160 RESID 2 (W): CB 30.760 30.760 31.194 -0.434 RESID 2 (W): H 8.537 8.537 8.083 0.454 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 1 Average Difference: 0.338 +/- 0.000 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: 0.160 ppm Count: 1 Average Difference: -0.160 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.434 ppm Count: 1 Average Difference: 0.434 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 1 Average Difference: -0.454 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.055 -0.304 RESID 2 (W): CA 57.320 57.320 57.196 0.124 RESID 2 (W): CB 30.760 30.760 31.244 -0.484 RESID 2 (W): H 8.537 8.537 8.192 0.345 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 1 Average Difference: 0.304 +/- 0.000 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: 0.125 ppm Count: 1 Average Difference: -0.125 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.484 ppm Count: 1 Average Difference: 0.484 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 1 Average Difference: -0.345 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.908 -0.157 RESID 2 (W): CA 57.320 57.320 57.332 -0.012 RESID 2 (W): CB 30.760 30.760 30.891 -0.131 RESID 2 (W): H 8.537 8.537 8.199 0.338 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 1 Average Difference: 0.157 +/- 0.000 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: 0.012 ppm Count: 1 Average Difference: 0.012 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.131 ppm Count: 1 Average Difference: 0.131 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 1 Average Difference: -0.338 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.864 -0.113 RESID 2 (W): CA 57.320 57.320 57.365 -0.046 RESID 2 (W): CB 30.760 30.760 30.846 -0.086 RESID 2 (W): H 8.537 8.537 8.137 0.400 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 1 Average Difference: 0.113 +/- 0.000 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: 0.046 ppm Count: 1 Average Difference: 0.046 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.086 ppm Count: 1 Average Difference: 0.086 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 1 Average Difference: -0.400 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.057 -0.306 RESID 2 (W): CA 57.320 57.320 57.086 0.234 RESID 2 (W): CB 30.760 30.760 31.288 -0.528 RESID 2 (W): H 8.537 8.537 8.104 0.433 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 1 Average Difference: 0.306 +/- 0.000 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: 0.234 ppm Count: 1 Average Difference: -0.234 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.528 ppm Count: 1 Average Difference: 0.528 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 1 Average Difference: -0.433 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 5.002 -0.251 RESID 2 (W): CA 57.320 57.320 57.214 0.106 RESID 2 (W): CB 30.760 30.760 31.272 -0.512 RESID 2 (W): H 8.537 8.537 8.158 0.379 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 1 Average Difference: 0.251 +/- 0.000 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: 0.106 ppm Count: 1 Average Difference: -0.106 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.512 ppm Count: 1 Average Difference: 0.512 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 1 Average Difference: -0.379 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.901 -0.150 RESID 2 (W): CA 57.320 57.320 57.102 0.217 RESID 2 (W): CB 30.760 30.760 31.399 -0.639 RESID 2 (W): H 8.537 8.537 8.005 0.532 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 1 Average Difference: 0.150 +/- 0.000 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: 0.217 ppm Count: 1 Average Difference: -0.217 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.639 ppm Count: 1 Average Difference: 0.639 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 1 Average Difference: -0.532 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.751 4.751 4.887 -0.136 RESID 2 (W): CA 57.320 57.320 57.260 0.061 RESID 2 (W): CB 30.760 30.760 31.386 -0.626 RESID 2 (W): H 8.537 8.537 8.284 0.253 N HA C CA CB H DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.136 ppm Count: 1 Average Difference: 0.136 +/- 0.000 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: 0.061 ppm Count: 1 Average Difference: -0.061 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.626 ppm Count: 1 Average Difference: 0.626 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 1 Average Difference: -0.253 +/- 0.000 ppm