For BMRB entry 18439: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.496 0.174 RESID 4 (E): H 8.560 8.560 8.357 0.203 RESID 5 (T): HA 4.339 4.339 4.384 -0.045 RESID 5 (T): H 8.297 8.297 7.860 0.437 RESID 9 (I): HA 4.250 4.250 4.438 -0.188 RESID 9 (I): H 8.210 8.210 8.663 -0.453 RESID 10 (M): HA 4.530 4.530 4.302 0.228 RESID 10 (M): H 8.440 8.440 8.680 -0.240 RESID 11 (K): HA 4.400 4.400 4.237 0.163 RESID 11 (K): H 8.438 8.438 8.482 -0.044 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.203 RESID 5 (T): ----- -0.045 ----- ----- ----- 0.437 RESID 9 (I): ----- -0.188 ----- ----- ----- -0.453 RESID 10 (M): ----- 0.228 ----- ----- ----- -0.240 RESID 11 (K): ----- 0.163 ----- ----- ----- -0.044 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: 5 Average Difference: -0.066 +/- 0.176 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: 0.315 ppm Count: 5 Average Difference: 0.019 +/- 0.352 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.574 0.096 RESID 4 (E): H 8.560 8.560 8.676 -0.116 RESID 5 (T): HA 4.339 4.339 4.375 -0.036 RESID 5 (T): H 8.297 8.297 7.994 0.303 RESID 9 (I): HA 4.250 4.250 4.282 -0.032 RESID 9 (I): H 8.210 8.210 8.616 -0.406 RESID 10 (M): HA 4.530 4.530 4.459 0.071 RESID 10 (M): H 8.440 8.440 8.045 0.395 RESID 11 (K): HA 4.400 4.400 4.184 0.216 RESID 11 (K): H 8.438 8.438 8.152 0.286 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.116 RESID 5 (T): ----- -0.036 ----- ----- ----- 0.303 RESID 9 (I): ----- -0.032 ----- ----- ----- -0.406 RESID 10 (M): ----- 0.071 ----- ----- ----- 0.395 RESID 11 (K): ----- 0.216 ----- ----- ----- 0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 5 Average Difference: -0.063 +/- 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: 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: 0.319 ppm Count: 5 Average Difference: -0.092 +/- 0.341 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.395 0.275 RESID 4 (E): H 8.560 8.560 8.569 -0.009 RESID 5 (T): HA 4.339 4.339 3.727 0.612 RESID 5 (T): H 8.297 8.297 8.250 0.047 RESID 9 (I): HA 4.250 4.250 4.006 0.244 RESID 9 (I): H 8.210 8.210 8.048 0.162 RESID 10 (M): HA 4.530 4.530 4.657 -0.127 RESID 10 (M): H 8.440 8.440 8.398 0.042 RESID 11 (K): HA 4.400 4.400 4.269 0.131 RESID 11 (K): H 8.438 8.438 8.833 -0.395 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.009 RESID 5 (T): ----- 0.612 ----- ----- ----- 0.047 RESID 9 (I): ----- 0.244 ----- ----- ----- 0.162 RESID 10 (M): ----- -0.127 ----- ----- ----- 0.042 RESID 11 (K): ----- 0.131 ----- ----- ----- -0.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 5 Average Difference: -0.227 +/- 0.267 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: 0.193 ppm Count: 5 Average Difference: 0.031 +/- 0.213 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.722 -0.052 RESID 4 (E): H 8.560 8.560 8.626 -0.066 RESID 5 (T): HA 4.339 4.339 4.441 -0.102 RESID 5 (T): H 8.297 8.297 8.083 0.214 RESID 9 (I): HA 4.250 4.250 4.364 -0.114 RESID 9 (I): H 8.210 8.210 8.607 -0.397 RESID 10 (M): HA 4.530 4.530 4.554 -0.024 RESID 10 (M): H 8.440 8.440 8.056 0.384 RESID 11 (K): HA 4.400 4.400 4.427 -0.027 RESID 11 (K): H 8.438 8.438 8.682 -0.244 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.066 RESID 5 (T): ----- -0.102 ----- ----- ----- 0.214 RESID 9 (I): ----- -0.114 ----- ----- ----- -0.397 RESID 10 (M): ----- -0.024 ----- ----- ----- 0.384 RESID 11 (K): ----- -0.027 ----- ----- ----- -0.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.074 ppm Count: 5 Average Difference: 0.064 +/- 0.042 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: 0.288 ppm Count: 5 Average Difference: 0.022 +/- 0.321 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.537 0.133 RESID 4 (E): H 8.560 8.560 9.001 -0.441 RESID 5 (T): HA 4.339 4.339 4.213 0.126 RESID 5 (T): H 8.297 8.297 7.719 0.578 RESID 9 (I): HA 4.250 4.250 4.373 -0.123 RESID 9 (I): H 8.210 8.210 8.854 -0.644 RESID 10 (M): HA 4.530 4.530 4.615 -0.085 RESID 10 (M): H 8.440 8.440 8.431 0.009 RESID 11 (K): HA 4.400 4.400 4.493 -0.093 RESID 11 (K): H 8.438 8.438 7.667 0.771 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.441 RESID 5 (T): ----- 0.126 ----- ----- ----- 0.578 RESID 9 (I): ----- -0.123 ----- ----- ----- -0.644 RESID 10 (M): ----- -0.085 ----- ----- ----- 0.009 RESID 11 (K): ----- -0.093 ----- ----- ----- 0.771 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 5 Average Difference: 0.009 +/- 0.127 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: 5 Average Difference: -0.055 +/- 0.617 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.736 -0.066 RESID 4 (E): H 8.560 8.560 9.111 -0.551 RESID 5 (T): HA 4.339 4.339 3.834 0.505 RESID 5 (T): H 8.297 8.297 7.835 0.462 RESID 9 (I): HA 4.250 4.250 4.502 -0.252 RESID 9 (I): H 8.210 8.210 8.785 -0.575 RESID 10 (M): HA 4.530 4.530 4.139 0.391 RESID 10 (M): H 8.440 8.440 8.600 -0.160 RESID 11 (K): HA 4.400 4.400 4.069 0.331 RESID 11 (K): H 8.438 8.438 8.285 0.153 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.551 RESID 5 (T): ----- 0.505 ----- ----- ----- 0.462 RESID 9 (I): ----- -0.252 ----- ----- ----- -0.575 RESID 10 (M): ----- 0.391 ----- ----- ----- -0.160 RESID 11 (K): ----- 0.331 ----- ----- ----- 0.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 5 Average Difference: -0.182 +/- 0.324 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: 0.423 ppm Count: 5 Average Difference: 0.134 +/- 0.449 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.576 0.094 RESID 4 (E): H 8.560 8.560 7.910 0.650 RESID 5 (T): HA 4.339 4.339 4.507 -0.168 RESID 5 (T): H 8.297 8.297 7.634 0.663 RESID 9 (I): HA 4.250 4.250 4.425 -0.175 RESID 9 (I): H 8.210 8.210 8.687 -0.477 RESID 10 (M): HA 4.530 4.530 4.200 0.330 RESID 10 (M): H 8.440 8.440 8.626 -0.186 RESID 11 (K): HA 4.400 4.400 4.125 0.275 RESID 11 (K): H 8.438 8.438 8.402 0.036 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.650 RESID 5 (T): ----- -0.168 ----- ----- ----- 0.663 RESID 9 (I): ----- -0.175 ----- ----- ----- -0.477 RESID 10 (M): ----- 0.330 ----- ----- ----- -0.186 RESID 11 (K): ----- 0.275 ----- ----- ----- 0.036 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 5 Average Difference: -0.071 +/- 0.238 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: 0.474 ppm Count: 5 Average Difference: -0.137 +/- 0.508 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.742 -0.072 RESID 4 (E): H 8.560 8.560 8.984 -0.424 RESID 5 (T): HA 4.339 4.339 4.194 0.145 RESID 5 (T): H 8.297 8.297 7.829 0.469 RESID 9 (I): HA 4.250 4.250 4.284 -0.034 RESID 9 (I): H 8.210 8.210 8.845 -0.635 RESID 10 (M): HA 4.530 4.530 4.669 -0.139 RESID 10 (M): H 8.440 8.440 7.802 0.638 RESID 11 (K): HA 4.400 4.400 4.287 0.113 RESID 11 (K): H 8.438 8.438 8.004 0.434 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.424 RESID 5 (T): ----- 0.145 ----- ----- ----- 0.469 RESID 9 (I): ----- -0.034 ----- ----- ----- -0.635 RESID 10 (M): ----- -0.139 ----- ----- ----- 0.638 RESID 11 (K): ----- 0.113 ----- ----- ----- 0.434 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 5 Average Difference: -0.003 +/- 0.122 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: 0.529 ppm Count: 5 Average Difference: -0.096 +/- 0.581 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.240 0.430 RESID 4 (E): H 8.560 8.560 8.547 0.013 RESID 5 (T): HA 4.339 4.339 4.099 0.240 RESID 5 (T): H 8.297 8.297 7.702 0.595 RESID 9 (I): HA 4.250 4.250 4.457 -0.207 RESID 9 (I): H 8.210 8.210 8.624 -0.414 RESID 10 (M): HA 4.530 4.530 4.666 -0.136 RESID 10 (M): H 8.440 8.440 8.497 -0.057 RESID 11 (K): HA 4.400 4.400 4.577 -0.177 RESID 11 (K): H 8.438 8.438 7.770 0.668 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.013 RESID 5 (T): ----- 0.240 ----- ----- ----- 0.595 RESID 9 (I): ----- -0.207 ----- ----- ----- -0.414 RESID 10 (M): ----- -0.136 ----- ----- ----- -0.057 RESID 11 (K): ----- -0.177 ----- ----- ----- 0.668 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 5 Average Difference: -0.030 +/- 0.288 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: 0.442 ppm Count: 5 Average Difference: -0.161 +/- 0.460 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.057 0.613 RESID 4 (E): H 8.560 8.560 7.924 0.636 RESID 5 (T): HA 4.339 4.339 4.077 0.262 RESID 5 (T): H 8.297 8.297 7.642 0.655 RESID 9 (I): HA 4.250 4.250 4.217 0.033 RESID 9 (I): H 8.210 8.210 8.753 -0.543 RESID 10 (M): HA 4.530 4.530 4.554 -0.024 RESID 10 (M): H 8.440 8.440 7.994 0.446 RESID 11 (K): HA 4.400 4.400 4.389 0.011 RESID 11 (K): H 8.438 8.438 8.342 0.096 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.636 RESID 5 (T): ----- 0.262 ----- ----- ----- 0.655 RESID 9 (I): ----- 0.033 ----- ----- ----- -0.543 RESID 10 (M): ----- -0.024 ----- ----- ----- 0.446 RESID 11 (K): ----- 0.011 ----- ----- ----- 0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 5 Average Difference: -0.179 +/- 0.268 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: 0.517 ppm Count: 5 Average Difference: -0.258 +/- 0.501 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.756 -0.086 RESID 4 (E): H 8.560 8.560 8.677 -0.117 RESID 5 (T): HA 4.339 4.339 3.592 0.747 RESID 5 (T): H 8.297 8.297 8.469 -0.172 RESID 9 (I): HA 4.250 4.250 4.103 0.147 RESID 9 (I): H 8.210 8.210 8.085 0.125 RESID 10 (M): HA 4.530 4.530 4.855 -0.325 RESID 10 (M): H 8.440 8.440 8.246 0.194 RESID 11 (K): HA 4.400 4.400 4.510 -0.110 RESID 11 (K): H 8.438 8.438 8.286 0.152 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.117 RESID 5 (T): ----- 0.747 ----- ----- ----- -0.172 RESID 9 (I): ----- 0.147 ----- ----- ----- 0.125 RESID 10 (M): ----- -0.325 ----- ----- ----- 0.194 RESID 11 (K): ----- -0.110 ----- ----- ----- 0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 5 Average Difference: -0.074 +/- 0.411 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: 0.155 ppm Count: 5 Average Difference: -0.036 +/- 0.168 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 3.911 0.759 RESID 4 (E): H 8.560 8.560 8.729 -0.169 RESID 5 (T): HA 4.339 4.339 4.424 -0.085 RESID 5 (T): H 8.297 8.297 7.840 0.457 RESID 9 (I): HA 4.250 4.250 4.422 -0.172 RESID 9 (I): H 8.210 8.210 8.948 -0.738 RESID 10 (M): HA 4.530 4.530 4.710 -0.180 RESID 10 (M): H 8.440 8.440 8.385 0.055 RESID 11 (K): HA 4.400 4.400 4.134 0.266 RESID 11 (K): H 8.438 8.438 8.358 0.080 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.169 RESID 5 (T): ----- -0.085 ----- ----- ----- 0.457 RESID 9 (I): ----- -0.172 ----- ----- ----- -0.738 RESID 10 (M): ----- -0.180 ----- ----- ----- 0.055 RESID 11 (K): ----- 0.266 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 5 Average Difference: -0.118 +/- 0.402 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: 0.398 ppm Count: 5 Average Difference: 0.063 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.575 0.095 RESID 4 (E): H 8.560 8.560 8.516 0.044 RESID 5 (T): HA 4.339 4.339 3.902 0.437 RESID 5 (T): H 8.297 8.297 8.100 0.197 RESID 9 (I): HA 4.250 4.250 4.411 -0.161 RESID 9 (I): H 8.210 8.210 8.638 -0.428 RESID 10 (M): HA 4.530 4.530 4.397 0.133 RESID 10 (M): H 8.440 8.440 8.063 0.377 RESID 11 (K): HA 4.400 4.400 4.771 -0.371 RESID 11 (K): H 8.438 8.438 7.965 0.473 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.044 RESID 5 (T): ----- 0.437 ----- ----- ----- 0.197 RESID 9 (I): ----- -0.161 ----- ----- ----- -0.428 RESID 10 (M): ----- 0.133 ----- ----- ----- 0.377 RESID 11 (K): ----- -0.371 ----- ----- ----- 0.473 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: 5 Average Difference: -0.027 +/- 0.307 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: 0.344 ppm Count: 5 Average Difference: -0.133 +/- 0.354 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.846 -0.176 RESID 4 (E): H 8.560 8.560 9.009 -0.449 RESID 5 (T): HA 4.339 4.339 3.847 0.492 RESID 5 (T): H 8.297 8.297 7.930 0.367 RESID 9 (I): HA 4.250 4.250 4.347 -0.097 RESID 9 (I): H 8.210 8.210 8.689 -0.479 RESID 10 (M): HA 4.530 4.530 4.228 0.302 RESID 10 (M): H 8.440 8.440 8.390 0.050 RESID 11 (K): HA 4.400 4.400 4.352 0.048 RESID 11 (K): H 8.438 8.438 8.246 0.192 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.449 RESID 5 (T): ----- 0.492 ----- ----- ----- 0.367 RESID 9 (I): ----- -0.097 ----- ----- ----- -0.479 RESID 10 (M): ----- 0.302 ----- ----- ----- 0.050 RESID 11 (K): ----- 0.048 ----- ----- ----- 0.192 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 5 Average Difference: -0.114 +/- 0.279 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: 0.348 ppm Count: 5 Average Difference: 0.064 +/- 0.383 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.462 0.208 RESID 4 (E): H 8.560 8.560 8.336 0.224 RESID 5 (T): HA 4.339 4.339 4.173 0.166 RESID 5 (T): H 8.297 8.297 7.980 0.317 RESID 9 (I): HA 4.250 4.250 4.418 -0.168 RESID 9 (I): H 8.210 8.210 8.609 -0.399 RESID 10 (M): HA 4.530 4.530 4.778 -0.248 RESID 10 (M): H 8.440 8.440 8.736 -0.296 RESID 11 (K): HA 4.400 4.400 4.191 0.209 RESID 11 (K): H 8.438 8.438 8.257 0.181 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.224 RESID 5 (T): ----- 0.166 ----- ----- ----- 0.317 RESID 9 (I): ----- -0.168 ----- ----- ----- -0.399 RESID 10 (M): ----- -0.248 ----- ----- ----- -0.296 RESID 11 (K): ----- 0.209 ----- ----- ----- 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 5 Average Difference: -0.033 +/- 0.223 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: 0.293 ppm Count: 5 Average Difference: -0.006 +/- 0.328 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.741 -0.071 RESID 4 (E): H 8.560 8.560 8.770 -0.210 RESID 5 (T): HA 4.339 4.339 4.223 0.116 RESID 5 (T): H 8.297 8.297 7.913 0.384 RESID 9 (I): HA 4.250 4.250 4.352 -0.102 RESID 9 (I): H 8.210 8.210 8.823 -0.613 RESID 10 (M): HA 4.530 4.530 4.387 0.143 RESID 10 (M): H 8.440 8.440 8.041 0.399 RESID 11 (K): HA 4.400 4.400 4.356 0.044 RESID 11 (K): H 8.438 8.438 7.874 0.564 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.210 RESID 5 (T): ----- 0.116 ----- ----- ----- 0.384 RESID 9 (I): ----- -0.102 ----- ----- ----- -0.613 RESID 10 (M): ----- 0.143 ----- ----- ----- 0.399 RESID 11 (K): ----- 0.044 ----- ----- ----- 0.564 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.101 ppm Count: 5 Average Difference: -0.026 +/- 0.109 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: 0.457 ppm Count: 5 Average Difference: -0.105 +/- 0.497 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.498 0.172 RESID 4 (E): H 8.560 8.560 8.418 0.142 RESID 5 (T): HA 4.339 4.339 4.154 0.185 RESID 5 (T): H 8.297 8.297 8.022 0.275 RESID 9 (I): HA 4.250 4.250 4.152 0.098 RESID 9 (I): H 8.210 8.210 8.807 -0.597 RESID 10 (M): HA 4.530 4.530 4.445 0.085 RESID 10 (M): H 8.440 8.440 8.084 0.356 RESID 11 (K): HA 4.400 4.400 4.557 -0.157 RESID 11 (K): H 8.438 8.438 8.059 0.379 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- 0.142 RESID 5 (T): ----- 0.185 ----- ----- ----- 0.275 RESID 9 (I): ----- 0.098 ----- ----- ----- -0.597 RESID 10 (M): ----- 0.085 ----- ----- ----- 0.356 RESID 11 (K): ----- -0.157 ----- ----- ----- 0.379 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: 5 Average Difference: -0.077 +/- 0.138 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: 0.380 ppm Count: 5 Average Difference: -0.111 +/- 0.406 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 4.143 0.527 RESID 4 (E): H 8.560 8.560 8.815 -0.255 RESID 5 (T): HA 4.339 4.339 4.259 0.080 RESID 5 (T): H 8.297 8.297 8.039 0.258 RESID 9 (I): HA 4.250 4.250 4.426 -0.176 RESID 9 (I): H 8.210 8.210 8.645 -0.435 RESID 10 (M): HA 4.530 4.530 4.629 -0.099 RESID 10 (M): H 8.440 8.440 8.512 -0.072 RESID 11 (K): HA 4.400 4.400 4.272 0.128 RESID 11 (K): H 8.438 8.438 8.650 -0.212 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.255 RESID 5 (T): ----- 0.080 ----- ----- ----- 0.258 RESID 9 (I): ----- -0.176 ----- ----- ----- -0.435 RESID 10 (M): ----- -0.099 ----- ----- ----- -0.072 RESID 11 (K): ----- 0.128 ----- ----- ----- -0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 5 Average Difference: -0.092 +/- 0.274 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: 0.273 ppm Count: 5 Average Difference: 0.143 +/- 0.259 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 5.002 -0.332 RESID 4 (E): H 8.560 8.560 8.637 -0.077 RESID 5 (T): HA 4.339 4.339 4.072 0.267 RESID 5 (T): H 8.297 8.297 7.643 0.654 RESID 9 (I): HA 4.250 4.250 4.374 -0.124 RESID 9 (I): H 8.210 8.210 8.814 -0.604 RESID 10 (M): HA 4.530 4.530 4.315 0.215 RESID 10 (M): H 8.440 8.440 8.632 -0.192 RESID 11 (K): HA 4.400 4.400 4.289 0.111 RESID 11 (K): H 8.438 8.438 7.550 0.888 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.077 RESID 5 (T): ----- 0.267 ----- ----- ----- 0.654 RESID 9 (I): ----- -0.124 ----- ----- ----- -0.604 RESID 10 (M): ----- 0.215 ----- ----- ----- -0.192 RESID 11 (K): ----- 0.111 ----- ----- ----- 0.888 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 5 Average Difference: -0.027 +/- 0.251 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: 0.570 ppm Count: 5 Average Difference: -0.134 +/- 0.619 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (Y): HA 4.670 4.670 3.982 0.688 RESID 4 (E): H 8.560 8.560 8.663 -0.103 RESID 5 (T): HA 4.339 4.339 4.091 0.248 RESID 5 (T): H 8.297 8.297 7.778 0.519 RESID 9 (I): HA 4.250 4.250 4.091 0.159 RESID 9 (I): H 8.210 8.210 8.262 -0.052 RESID 10 (M): HA 4.530 4.530 4.814 -0.284 RESID 10 (M): H 8.440 8.440 8.398 0.042 RESID 11 (K): HA 4.400 4.400 4.293 0.107 RESID 11 (K): H 8.438 8.438 8.507 -0.069 N HA C CA CB H RESID 4 (E): ----- ----- ----- ----- ----- -0.103 RESID 5 (T): ----- 0.248 ----- ----- ----- 0.519 RESID 9 (I): ----- 0.159 ----- ----- ----- -0.052 RESID 10 (M): ----- -0.284 ----- ----- ----- 0.042 RESID 11 (K): ----- 0.107 ----- ----- ----- -0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 5 Average Difference: -0.184 +/- 0.348 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: 0.241 ppm Count: 5 Average Difference: -0.067 +/- 0.258 ppm