For BMRB entry 25539: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.255 -0.012 RESID 2 (V): H 8.400 8.400 8.302 0.098 RESID 3 (R): HA 4.292 4.292 4.247 0.045 RESID 3 (R): H 8.389 8.389 8.003 0.386 RESID 4 (Y): HA 4.640 4.640 4.840 -0.200 RESID 4 (Y): H 8.389 8.389 7.288 1.101 RESID 5 (T): HA 4.601 4.601 4.344 0.257 RESID 5 (T): H 8.181 8.181 8.346 -0.165 RESID 6 (K): HA 4.240 4.240 4.118 0.122 RESID 6 (K): H 8.449 8.449 8.577 -0.128 RESID 7 (K): HA 4.292 4.292 4.335 -0.043 RESID 7 (K): H 8.356 8.356 7.444 0.912 RESID 8 (V): HA 4.405 4.405 4.037 0.368 RESID 8 (V): H 8.202 8.202 8.339 -0.137 RESID 9 (P): HA 4.358 4.358 4.326 0.032 RESID 10 (Q): HA 4.319 4.319 4.380 -0.061 RESID 10 (Q): H 8.428 8.428 7.677 0.751 RESID 11 (V): HA 4.170 4.170 3.894 0.276 RESID 11 (V): H 8.214 8.214 8.147 0.067 RESID 12 (S): HA 4.508 4.508 4.650 -0.142 RESID 12 (S): H 8.435 8.435 7.806 0.629 RESID 13 (T): HA 4.263 4.263 4.659 -0.396 RESID 13 (T): H 8.187 8.187 7.742 0.445 RESID 14 (P): HA 4.465 4.465 4.491 -0.026 RESID 15 (T): HA 4.291 4.291 4.520 -0.229 RESID 15 (T): H 8.265 8.265 8.262 0.003 N HA C CA CB H RESID 3 (R): ----- 0.045 ----- ----- ----- 0.386 RESID 4 (Y): ----- -0.200 ----- ----- ----- 1.101 RESID 5 (T): ----- 0.257 ----- ----- ----- -0.165 RESID 6 (K): ----- 0.122 ----- ----- ----- -0.128 RESID 7 (K): ----- -0.043 ----- ----- ----- 0.912 RESID 8 (V): ----- 0.368 ----- ----- ----- -0.137 RESID 9 (P): ----- 0.032 ----- ----- ----- ----- RESID 10 (Q): ----- -0.061 ----- ----- ----- 0.751 RESID 11 (V): ----- 0.276 ----- ----- ----- 0.067 RESID 12 (S): ----- -0.142 ----- ----- ----- 0.629 RESID 13 (T): ----- -0.396 ----- ----- ----- 0.445 RESID 14 (P): ----- -0.026 ----- ----- ----- ----- RESID 15 (T): ----- -0.229 ----- ----- ----- 0.003 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: 14 Average Difference: 0.001 +/- 0.210 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: 0.534 ppm Count: 12 Average Difference: -0.330 +/- 0.439 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 3.834 0.409 RESID 2 (V): H 8.400 8.400 8.206 0.194 RESID 3 (R): HA 4.292 4.292 4.236 0.056 RESID 3 (R): H 8.389 8.389 8.277 0.112 RESID 4 (Y): HA 4.640 4.640 4.684 -0.044 RESID 4 (Y): H 8.389 8.389 7.476 0.913 RESID 5 (T): HA 4.601 4.601 4.216 0.385 RESID 5 (T): H 8.181 8.181 8.504 -0.323 RESID 6 (K): HA 4.240 4.240 4.354 -0.114 RESID 6 (K): H 8.449 8.449 8.657 -0.208 RESID 7 (K): HA 4.292 4.292 4.353 -0.061 RESID 7 (K): H 8.356 8.356 7.868 0.488 RESID 8 (V): HA 4.405 4.405 4.106 0.299 RESID 8 (V): H 8.202 8.202 8.477 -0.275 RESID 9 (P): HA 4.358 4.358 4.427 -0.069 RESID 10 (Q): HA 4.319 4.319 4.555 -0.236 RESID 10 (Q): H 8.428 8.428 7.891 0.537 RESID 11 (V): HA 4.170 4.170 3.863 0.307 RESID 11 (V): H 8.214 8.214 8.224 -0.010 RESID 12 (S): HA 4.508 4.508 4.511 -0.003 RESID 12 (S): H 8.435 8.435 7.782 0.653 RESID 13 (T): HA 4.263 4.263 4.593 -0.330 RESID 13 (T): H 8.187 8.187 7.936 0.251 RESID 14 (P): HA 4.465 4.465 4.559 -0.094 RESID 15 (T): HA 4.291 4.291 4.300 -0.009 RESID 15 (T): H 8.265 8.265 8.258 0.007 N HA C CA CB H RESID 3 (R): ----- 0.056 ----- ----- ----- 0.112 RESID 4 (Y): ----- -0.044 ----- ----- ----- 0.913 RESID 5 (T): ----- 0.385 ----- ----- ----- -0.323 RESID 6 (K): ----- -0.114 ----- ----- ----- -0.208 RESID 7 (K): ----- -0.061 ----- ----- ----- 0.488 RESID 8 (V): ----- 0.299 ----- ----- ----- -0.275 RESID 9 (P): ----- -0.069 ----- ----- ----- ----- RESID 10 (Q): ----- -0.236 ----- ----- ----- 0.537 RESID 11 (V): ----- 0.307 ----- ----- ----- -0.010 RESID 12 (S): ----- -0.003 ----- ----- ----- 0.653 RESID 13 (T): ----- -0.330 ----- ----- ----- 0.251 RESID 14 (P): ----- -0.094 ----- ----- ----- ----- RESID 15 (T): ----- -0.009 ----- ----- ----- 0.007 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: 14 Average Difference: -0.035 +/- 0.229 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: 0.421 ppm Count: 12 Average Difference: -0.195 +/- 0.389 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.116 0.127 RESID 2 (V): H 8.400 8.400 7.928 0.472 RESID 3 (R): HA 4.292 4.292 4.029 0.263 RESID 3 (R): H 8.389 8.389 8.091 0.298 RESID 4 (Y): HA 4.640 4.640 4.765 -0.125 RESID 4 (Y): H 8.389 8.389 7.221 1.168 RESID 5 (T): HA 4.601 4.601 4.257 0.344 RESID 5 (T): H 8.181 8.181 8.406 -0.225 RESID 6 (K): HA 4.240 4.240 4.122 0.118 RESID 6 (K): H 8.449 8.449 8.590 -0.141 RESID 7 (K): HA 4.292 4.292 4.351 -0.059 RESID 7 (K): H 8.356 8.356 7.432 0.924 RESID 8 (V): HA 4.405 4.405 4.045 0.360 RESID 8 (V): H 8.202 8.202 8.342 -0.140 RESID 9 (P): HA 4.358 4.358 4.504 -0.146 RESID 10 (Q): HA 4.319 4.319 4.433 -0.114 RESID 10 (Q): H 8.428 8.428 7.795 0.633 RESID 11 (V): HA 4.170 4.170 3.864 0.306 RESID 11 (V): H 8.214 8.214 8.259 -0.045 RESID 12 (S): HA 4.508 4.508 4.524 -0.016 RESID 12 (S): H 8.435 8.435 8.052 0.383 RESID 13 (T): HA 4.263 4.263 4.774 -0.511 RESID 13 (T): H 8.187 8.187 7.676 0.511 RESID 14 (P): HA 4.465 4.465 4.493 -0.028 RESID 15 (T): HA 4.291 4.291 4.540 -0.249 RESID 15 (T): H 8.265 8.265 8.068 0.197 N HA C CA CB H RESID 3 (R): ----- 0.263 ----- ----- ----- 0.298 RESID 4 (Y): ----- -0.125 ----- ----- ----- 1.168 RESID 5 (T): ----- 0.344 ----- ----- ----- -0.225 RESID 6 (K): ----- 0.118 ----- ----- ----- -0.141 RESID 7 (K): ----- -0.059 ----- ----- ----- 0.924 RESID 8 (V): ----- 0.360 ----- ----- ----- -0.140 RESID 9 (P): ----- -0.146 ----- ----- ----- ----- RESID 10 (Q): ----- -0.114 ----- ----- ----- 0.633 RESID 11 (V): ----- 0.306 ----- ----- ----- -0.045 RESID 12 (S): ----- -0.016 ----- ----- ----- 0.383 RESID 13 (T): ----- -0.511 ----- ----- ----- 0.511 RESID 14 (P): ----- -0.028 ----- ----- ----- ----- RESID 15 (T): ----- -0.249 ----- ----- ----- 0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 14 Average Difference: -0.019 +/- 0.250 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: 0.538 ppm Count: 12 Average Difference: -0.336 +/- 0.438 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.114 0.129 RESID 2 (V): H 8.400 8.400 8.041 0.359 RESID 3 (R): HA 4.292 4.292 3.951 0.341 RESID 3 (R): H 8.389 8.389 8.000 0.389 RESID 4 (Y): HA 4.640 4.640 4.760 -0.120 RESID 4 (Y): H 8.389 8.389 7.260 1.129 RESID 5 (T): HA 4.601 4.601 4.206 0.395 RESID 5 (T): H 8.181 8.181 8.372 -0.191 RESID 6 (K): HA 4.240 4.240 4.176 0.064 RESID 6 (K): H 8.449 8.449 8.532 -0.083 RESID 7 (K): HA 4.292 4.292 4.362 -0.070 RESID 7 (K): H 8.356 8.356 7.465 0.891 RESID 8 (V): HA 4.405 4.405 4.018 0.387 RESID 8 (V): H 8.202 8.202 8.363 -0.161 RESID 9 (P): HA 4.358 4.358 4.493 -0.135 RESID 10 (Q): HA 4.319 4.319 4.509 -0.190 RESID 10 (Q): H 8.428 8.428 7.867 0.561 RESID 11 (V): HA 4.170 4.170 3.930 0.240 RESID 11 (V): H 8.214 8.214 8.283 -0.069 RESID 12 (S): HA 4.508 4.508 4.632 -0.124 RESID 12 (S): H 8.435 8.435 7.746 0.689 RESID 13 (T): HA 4.263 4.263 4.853 -0.590 RESID 13 (T): H 8.187 8.187 8.050 0.137 RESID 14 (P): HA 4.465 4.465 4.710 -0.245 RESID 15 (T): HA 4.291 4.291 4.558 -0.267 RESID 15 (T): H 8.265 8.265 8.331 -0.066 N HA C CA CB H RESID 3 (R): ----- 0.341 ----- ----- ----- 0.389 RESID 4 (Y): ----- -0.120 ----- ----- ----- 1.129 RESID 5 (T): ----- 0.395 ----- ----- ----- -0.191 RESID 6 (K): ----- 0.064 ----- ----- ----- -0.083 RESID 7 (K): ----- -0.070 ----- ----- ----- 0.891 RESID 8 (V): ----- 0.387 ----- ----- ----- -0.161 RESID 9 (P): ----- -0.135 ----- ----- ----- ----- RESID 10 (Q): ----- -0.190 ----- ----- ----- 0.561 RESID 11 (V): ----- 0.240 ----- ----- ----- -0.069 RESID 12 (S): ----- -0.124 ----- ----- ----- 0.689 RESID 13 (T): ----- -0.590 ----- ----- ----- 0.137 RESID 14 (P): ----- -0.245 ----- ----- ----- ----- RESID 15 (T): ----- -0.267 ----- ----- ----- -0.066 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: 14 Average Difference: 0.013 +/- 0.286 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: 0.519 ppm Count: 12 Average Difference: -0.299 +/- 0.443 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.147 0.096 RESID 2 (V): H 8.400 8.400 8.447 -0.047 RESID 3 (R): HA 4.292 4.292 4.251 0.041 RESID 3 (R): H 8.389 8.389 8.129 0.260 RESID 4 (Y): HA 4.640 4.640 4.783 -0.143 RESID 4 (Y): H 8.389 8.389 7.237 1.152 RESID 5 (T): HA 4.601 4.601 4.264 0.337 RESID 5 (T): H 8.181 8.181 8.418 -0.237 RESID 6 (K): HA 4.240 4.240 4.095 0.145 RESID 6 (K): H 8.449 8.449 8.616 -0.167 RESID 7 (K): HA 4.292 4.292 4.373 -0.081 RESID 7 (K): H 8.356 8.356 7.393 0.963 RESID 8 (V): HA 4.405 4.405 4.067 0.338 RESID 8 (V): H 8.202 8.202 8.324 -0.122 RESID 9 (P): HA 4.358 4.358 4.503 -0.145 RESID 10 (Q): HA 4.319 4.319 4.462 -0.143 RESID 10 (Q): H 8.428 8.428 8.022 0.406 RESID 11 (V): HA 4.170 4.170 3.953 0.217 RESID 11 (V): H 8.214 8.214 8.233 -0.019 RESID 12 (S): HA 4.508 4.508 4.655 -0.147 RESID 12 (S): H 8.435 8.435 7.928 0.507 RESID 13 (T): HA 4.263 4.263 4.807 -0.544 RESID 13 (T): H 8.187 8.187 7.672 0.515 RESID 14 (P): HA 4.465 4.465 4.460 0.005 RESID 15 (T): HA 4.291 4.291 4.616 -0.325 RESID 15 (T): H 8.265 8.265 8.320 -0.055 N HA C CA CB H RESID 3 (R): ----- 0.041 ----- ----- ----- 0.260 RESID 4 (Y): ----- -0.143 ----- ----- ----- 1.152 RESID 5 (T): ----- 0.337 ----- ----- ----- -0.237 RESID 6 (K): ----- 0.145 ----- ----- ----- -0.167 RESID 7 (K): ----- -0.081 ----- ----- ----- 0.963 RESID 8 (V): ----- 0.338 ----- ----- ----- -0.122 RESID 9 (P): ----- -0.145 ----- ----- ----- ----- RESID 10 (Q): ----- -0.143 ----- ----- ----- 0.406 RESID 11 (V): ----- 0.217 ----- ----- ----- -0.019 RESID 12 (S): ----- -0.147 ----- ----- ----- 0.507 RESID 13 (T): ----- -0.544 ----- ----- ----- 0.515 RESID 14 (P): ----- 0.005 ----- ----- ----- ----- RESID 15 (T): ----- -0.325 ----- ----- ----- -0.055 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: 14 Average Difference: 0.025 +/- 0.246 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: 0.509 ppm Count: 12 Average Difference: -0.263 +/- 0.456 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.443 -0.200 RESID 2 (V): H 8.400 8.400 8.304 0.096 RESID 3 (R): HA 4.292 4.292 4.165 0.127 RESID 3 (R): H 8.389 8.389 8.118 0.271 RESID 4 (Y): HA 4.640 4.640 4.689 -0.049 RESID 4 (Y): H 8.389 8.389 7.875 0.514 RESID 5 (T): HA 4.601 4.601 4.598 0.003 RESID 5 (T): H 8.181 8.181 7.755 0.426 RESID 6 (K): HA 4.240 4.240 4.122 0.118 RESID 6 (K): H 8.449 8.449 8.621 -0.172 RESID 7 (K): HA 4.292 4.292 4.304 -0.012 RESID 7 (K): H 8.356 8.356 7.907 0.449 RESID 8 (V): HA 4.405 4.405 4.153 0.252 RESID 8 (V): H 8.202 8.202 8.331 -0.129 RESID 9 (P): HA 4.358 4.358 4.583 -0.225 RESID 10 (Q): HA 4.319 4.319 4.340 -0.021 RESID 10 (Q): H 8.428 8.428 8.812 -0.384 RESID 11 (V): HA 4.170 4.170 4.201 -0.031 RESID 11 (V): H 8.214 8.214 8.384 -0.170 RESID 12 (S): HA 4.508 4.508 4.527 -0.019 RESID 12 (S): H 8.435 8.435 8.415 0.020 RESID 13 (T): HA 4.263 4.263 4.691 -0.428 RESID 13 (T): H 8.187 8.187 7.743 0.444 RESID 14 (P): HA 4.465 4.465 4.518 -0.052 RESID 15 (T): HA 4.291 4.291 4.618 -0.327 RESID 15 (T): H 8.265 8.265 8.132 0.133 N HA C CA CB H RESID 3 (R): ----- 0.127 ----- ----- ----- 0.271 RESID 4 (Y): ----- -0.049 ----- ----- ----- 0.514 RESID 5 (T): ----- 0.003 ----- ----- ----- 0.426 RESID 6 (K): ----- 0.118 ----- ----- ----- -0.172 RESID 7 (K): ----- -0.012 ----- ----- ----- 0.449 RESID 8 (V): ----- 0.252 ----- ----- ----- -0.129 RESID 9 (P): ----- -0.225 ----- ----- ----- ----- RESID 10 (Q): ----- -0.021 ----- ----- ----- -0.384 RESID 11 (V): ----- -0.031 ----- ----- ----- -0.170 RESID 12 (S): ----- -0.019 ----- ----- ----- 0.020 RESID 13 (T): ----- -0.428 ----- ----- ----- 0.444 RESID 14 (P): ----- -0.052 ----- ----- ----- ----- RESID 15 (T): ----- -0.327 ----- ----- ----- 0.133 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: 14 Average Difference: 0.062 +/- 0.181 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: 0.312 ppm Count: 12 Average Difference: -0.125 +/- 0.299 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.386 -0.143 RESID 2 (V): H 8.400 8.400 7.980 0.420 RESID 3 (R): HA 4.292 4.292 4.004 0.288 RESID 3 (R): H 8.389 8.389 7.946 0.443 RESID 4 (Y): HA 4.640 4.640 4.818 -0.178 RESID 4 (Y): H 8.389 8.389 7.183 1.206 RESID 5 (T): HA 4.601 4.601 4.189 0.412 RESID 5 (T): H 8.181 8.181 8.432 -0.251 RESID 6 (K): HA 4.240 4.240 4.117 0.123 RESID 6 (K): H 8.449 8.449 8.619 -0.170 RESID 7 (K): HA 4.292 4.292 4.362 -0.070 RESID 7 (K): H 8.356 8.356 7.410 0.946 RESID 8 (V): HA 4.405 4.405 4.038 0.367 RESID 8 (V): H 8.202 8.202 8.337 -0.135 RESID 9 (P): HA 4.358 4.358 4.531 -0.173 RESID 10 (Q): HA 4.319 4.319 4.391 -0.072 RESID 10 (Q): H 8.428 8.428 7.902 0.526 RESID 11 (V): HA 4.170 4.170 3.885 0.285 RESID 11 (V): H 8.214 8.214 8.329 -0.115 RESID 12 (S): HA 4.508 4.508 4.610 -0.102 RESID 12 (S): H 8.435 8.435 8.106 0.329 RESID 13 (T): HA 4.263 4.263 4.794 -0.531 RESID 13 (T): H 8.187 8.187 7.539 0.648 RESID 14 (P): HA 4.465 4.465 4.457 0.008 RESID 15 (T): HA 4.291 4.291 4.590 -0.299 RESID 15 (T): H 8.265 8.265 8.316 -0.051 N HA C CA CB H RESID 3 (R): ----- 0.288 ----- ----- ----- 0.443 RESID 4 (Y): ----- -0.178 ----- ----- ----- 1.206 RESID 5 (T): ----- 0.412 ----- ----- ----- -0.251 RESID 6 (K): ----- 0.123 ----- ----- ----- -0.170 RESID 7 (K): ----- -0.070 ----- ----- ----- 0.946 RESID 8 (V): ----- 0.367 ----- ----- ----- -0.135 RESID 9 (P): ----- -0.173 ----- ----- ----- ----- RESID 10 (Q): ----- -0.072 ----- ----- ----- 0.526 RESID 11 (V): ----- 0.285 ----- ----- ----- -0.115 RESID 12 (S): ----- -0.102 ----- ----- ----- 0.329 RESID 13 (T): ----- -0.531 ----- ----- ----- 0.648 RESID 14 (P): ----- 0.008 ----- ----- ----- ----- RESID 15 (T): ----- -0.299 ----- ----- ----- -0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 14 Average Difference: 0.006 +/- 0.271 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: 0.552 ppm Count: 12 Average Difference: -0.316 +/- 0.472 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.417 -0.174 RESID 2 (V): H 8.400 8.400 8.197 0.203 RESID 3 (R): HA 4.292 4.292 4.015 0.277 RESID 3 (R): H 8.389 8.389 8.096 0.293 RESID 4 (Y): HA 4.640 4.640 4.836 -0.196 RESID 4 (Y): H 8.389 8.389 7.223 1.166 RESID 5 (T): HA 4.601 4.601 4.222 0.379 RESID 5 (T): H 8.181 8.181 8.432 -0.251 RESID 6 (K): HA 4.240 4.240 4.095 0.145 RESID 6 (K): H 8.449 8.449 8.551 -0.102 RESID 7 (K): HA 4.292 4.292 4.392 -0.100 RESID 7 (K): H 8.356 8.356 7.433 0.923 RESID 8 (V): HA 4.405 4.405 4.092 0.313 RESID 8 (V): H 8.202 8.202 8.349 -0.147 RESID 9 (P): HA 4.358 4.358 4.523 -0.165 RESID 10 (Q): HA 4.319 4.319 4.565 -0.246 RESID 10 (Q): H 8.428 8.428 8.234 0.194 RESID 11 (V): HA 4.170 4.170 3.740 0.430 RESID 11 (V): H 8.214 8.214 8.337 -0.123 RESID 12 (S): HA 4.508 4.508 4.684 -0.176 RESID 12 (S): H 8.435 8.435 7.949 0.486 RESID 13 (T): HA 4.263 4.263 4.656 -0.393 RESID 13 (T): H 8.187 8.187 8.171 0.016 RESID 14 (P): HA 4.465 4.465 4.503 -0.038 RESID 15 (T): HA 4.291 4.291 4.543 -0.252 RESID 15 (T): H 8.265 8.265 8.314 -0.049 N HA C CA CB H RESID 3 (R): ----- 0.277 ----- ----- ----- 0.293 RESID 4 (Y): ----- -0.196 ----- ----- ----- 1.166 RESID 5 (T): ----- 0.379 ----- ----- ----- -0.251 RESID 6 (K): ----- 0.145 ----- ----- ----- -0.102 RESID 7 (K): ----- -0.100 ----- ----- ----- 0.923 RESID 8 (V): ----- 0.313 ----- ----- ----- -0.147 RESID 9 (P): ----- -0.165 ----- ----- ----- ----- RESID 10 (Q): ----- -0.246 ----- ----- ----- 0.194 RESID 11 (V): ----- 0.430 ----- ----- ----- -0.123 RESID 12 (S): ----- -0.176 ----- ----- ----- 0.486 RESID 13 (T): ----- -0.393 ----- ----- ----- 0.016 RESID 14 (P): ----- -0.038 ----- ----- ----- ----- RESID 15 (T): ----- -0.252 ----- ----- ----- -0.049 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: 14 Average Difference: 0.014 +/- 0.269 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: 0.476 ppm Count: 12 Average Difference: -0.217 +/- 0.443 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.135 0.108 RESID 2 (V): H 8.400 8.400 8.518 -0.118 RESID 3 (R): HA 4.292 4.292 3.830 0.462 RESID 3 (R): H 8.389 8.389 8.117 0.272 RESID 4 (Y): HA 4.640 4.640 4.695 -0.055 RESID 4 (Y): H 8.389 8.389 7.727 0.662 RESID 5 (T): HA 4.601 4.601 4.558 0.043 RESID 5 (T): H 8.181 8.181 7.821 0.360 RESID 6 (K): HA 4.240 4.240 4.288 -0.048 RESID 6 (K): H 8.449 8.449 8.526 -0.077 RESID 7 (K): HA 4.292 4.292 4.309 -0.017 RESID 7 (K): H 8.356 8.356 7.466 0.890 RESID 8 (V): HA 4.405 4.405 4.090 0.315 RESID 8 (V): H 8.202 8.202 8.205 -0.003 RESID 9 (P): HA 4.358 4.358 4.576 -0.218 RESID 10 (Q): HA 4.319 4.319 4.430 -0.111 RESID 10 (Q): H 8.428 8.428 8.308 0.120 RESID 11 (V): HA 4.170 4.170 3.758 0.412 RESID 11 (V): H 8.214 8.214 8.217 -0.003 RESID 12 (S): HA 4.508 4.508 4.596 -0.088 RESID 12 (S): H 8.435 8.435 7.827 0.608 RESID 13 (T): HA 4.263 4.263 4.692 -0.429 RESID 13 (T): H 8.187 8.187 8.071 0.116 RESID 14 (P): HA 4.465 4.465 4.555 -0.090 RESID 15 (T): HA 4.291 4.291 4.555 -0.264 RESID 15 (T): H 8.265 8.265 8.337 -0.072 N HA C CA CB H RESID 3 (R): ----- 0.462 ----- ----- ----- 0.272 RESID 4 (Y): ----- -0.055 ----- ----- ----- 0.662 RESID 5 (T): ----- 0.043 ----- ----- ----- 0.360 RESID 6 (K): ----- -0.048 ----- ----- ----- -0.077 RESID 7 (K): ----- -0.017 ----- ----- ----- 0.890 RESID 8 (V): ----- 0.315 ----- ----- ----- -0.003 RESID 9 (P): ----- -0.218 ----- ----- ----- ----- RESID 10 (Q): ----- -0.111 ----- ----- ----- 0.120 RESID 11 (V): ----- 0.412 ----- ----- ----- -0.003 RESID 12 (S): ----- -0.088 ----- ----- ----- 0.608 RESID 13 (T): ----- -0.429 ----- ----- ----- 0.116 RESID 14 (P): ----- -0.090 ----- ----- ----- ----- RESID 15 (T): ----- -0.264 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 14 Average Difference: -0.002 +/- 0.253 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: 0.393 ppm Count: 12 Average Difference: -0.229 +/- 0.334 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 3.882 0.361 RESID 2 (V): H 8.400 8.400 8.169 0.231 RESID 3 (R): HA 4.292 4.292 4.000 0.292 RESID 3 (R): H 8.389 8.389 7.950 0.439 RESID 4 (Y): HA 4.640 4.640 4.685 -0.045 RESID 4 (Y): H 8.389 8.389 7.364 1.025 RESID 5 (T): HA 4.601 4.601 4.199 0.402 RESID 5 (T): H 8.181 8.181 8.545 -0.364 RESID 6 (K): HA 4.240 4.240 4.284 -0.044 RESID 6 (K): H 8.449 8.449 8.641 -0.192 RESID 7 (K): HA 4.292 4.292 4.372 -0.080 RESID 7 (K): H 8.356 8.356 7.816 0.540 RESID 8 (V): HA 4.405 4.405 4.081 0.324 RESID 8 (V): H 8.202 8.202 8.277 -0.075 RESID 9 (P): HA 4.358 4.358 4.577 -0.219 RESID 10 (Q): HA 4.319 4.319 4.522 -0.203 RESID 10 (Q): H 8.428 8.428 8.506 -0.078 RESID 11 (V): HA 4.170 4.170 4.265 -0.095 RESID 11 (V): H 8.214 8.214 8.362 -0.148 RESID 12 (S): HA 4.508 4.508 4.599 -0.091 RESID 12 (S): H 8.435 8.435 8.209 0.226 RESID 13 (T): HA 4.263 4.263 4.758 -0.495 RESID 13 (T): H 8.187 8.187 7.897 0.290 RESID 14 (P): HA 4.465 4.465 4.537 -0.072 RESID 15 (T): HA 4.291 4.291 4.469 -0.178 RESID 15 (T): H 8.265 8.265 8.244 0.021 N HA C CA CB H RESID 3 (R): ----- 0.292 ----- ----- ----- 0.439 RESID 4 (Y): ----- -0.045 ----- ----- ----- 1.025 RESID 5 (T): ----- 0.402 ----- ----- ----- -0.364 RESID 6 (K): ----- -0.044 ----- ----- ----- -0.192 RESID 7 (K): ----- -0.080 ----- ----- ----- 0.540 RESID 8 (V): ----- 0.324 ----- ----- ----- -0.075 RESID 9 (P): ----- -0.219 ----- ----- ----- ----- RESID 10 (Q): ----- -0.203 ----- ----- ----- -0.078 RESID 11 (V): ----- -0.095 ----- ----- ----- -0.148 RESID 12 (S): ----- -0.091 ----- ----- ----- 0.226 RESID 13 (T): ----- -0.495 ----- ----- ----- 0.290 RESID 14 (P): ----- -0.072 ----- ----- ----- ----- RESID 15 (T): ----- -0.178 ----- ----- ----- 0.021 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: 14 Average Difference: 0.010 +/- 0.260 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: 0.401 ppm Count: 12 Average Difference: -0.159 +/- 0.384 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.346 -0.103 RESID 2 (V): H 8.400 8.400 8.053 0.347 RESID 3 (R): HA 4.292 4.292 4.017 0.275 RESID 3 (R): H 8.389 8.389 7.906 0.483 RESID 4 (Y): HA 4.640 4.640 4.686 -0.046 RESID 4 (Y): H 8.389 8.389 7.245 1.144 RESID 5 (T): HA 4.601 4.601 4.208 0.393 RESID 5 (T): H 8.181 8.181 8.401 -0.220 RESID 6 (K): HA 4.240 4.240 4.124 0.116 RESID 6 (K): H 8.449 8.449 8.620 -0.171 RESID 7 (K): HA 4.292 4.292 4.503 -0.211 RESID 7 (K): H 8.356 8.356 7.456 0.900 RESID 8 (V): HA 4.405 4.405 4.006 0.399 RESID 8 (V): H 8.202 8.202 8.341 -0.139 RESID 9 (P): HA 4.358 4.358 4.513 -0.155 RESID 10 (Q): HA 4.319 4.319 4.546 -0.227 RESID 10 (Q): H 8.428 8.428 8.351 0.077 RESID 11 (V): HA 4.170 4.170 3.916 0.254 RESID 11 (V): H 8.214 8.214 8.282 -0.068 RESID 12 (S): HA 4.508 4.508 4.724 -0.216 RESID 12 (S): H 8.435 8.435 7.786 0.649 RESID 13 (T): HA 4.263 4.263 4.639 -0.376 RESID 13 (T): H 8.187 8.187 8.244 -0.057 RESID 14 (P): HA 4.465 4.465 4.479 -0.014 RESID 15 (T): HA 4.291 4.291 4.510 -0.219 RESID 15 (T): H 8.265 8.265 8.251 0.014 N HA C CA CB H RESID 3 (R): ----- 0.275 ----- ----- ----- 0.483 RESID 4 (Y): ----- -0.046 ----- ----- ----- 1.144 RESID 5 (T): ----- 0.393 ----- ----- ----- -0.220 RESID 6 (K): ----- 0.116 ----- ----- ----- -0.171 RESID 7 (K): ----- -0.211 ----- ----- ----- 0.900 RESID 8 (V): ----- 0.399 ----- ----- ----- -0.139 RESID 9 (P): ----- -0.155 ----- ----- ----- ----- RESID 10 (Q): ----- -0.227 ----- ----- ----- 0.077 RESID 11 (V): ----- 0.254 ----- ----- ----- -0.068 RESID 12 (S): ----- -0.216 ----- ----- ----- 0.649 RESID 13 (T): ----- -0.376 ----- ----- ----- -0.057 RESID 14 (P): ----- -0.014 ----- ----- ----- ----- RESID 15 (T): ----- -0.219 ----- ----- ----- 0.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 14 Average Difference: 0.009 +/- 0.254 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: 0.500 ppm Count: 12 Average Difference: -0.246 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.478 -0.235 RESID 2 (V): H 8.400 8.400 8.292 0.108 RESID 3 (R): HA 4.292 4.292 4.381 -0.089 RESID 3 (R): H 8.389 8.389 8.110 0.279 RESID 4 (Y): HA 4.640 4.640 4.595 0.045 RESID 4 (Y): H 8.389 8.389 7.606 0.783 RESID 5 (T): HA 4.601 4.601 4.498 0.103 RESID 5 (T): H 8.181 8.181 7.479 0.702 RESID 6 (K): HA 4.240 4.240 4.174 0.066 RESID 6 (K): H 8.449 8.449 8.471 -0.022 RESID 7 (K): HA 4.292 4.292 4.310 -0.018 RESID 7 (K): H 8.356 8.356 7.963 0.393 RESID 8 (V): HA 4.405 4.405 4.101 0.304 RESID 8 (V): H 8.202 8.202 8.405 -0.203 RESID 9 (P): HA 4.358 4.358 4.609 -0.251 RESID 10 (Q): HA 4.319 4.319 4.419 -0.100 RESID 10 (Q): H 8.428 8.428 8.428 0.000 RESID 11 (V): HA 4.170 4.170 4.191 -0.021 RESID 11 (V): H 8.214 8.214 8.258 -0.044 RESID 12 (S): HA 4.508 4.508 4.490 0.018 RESID 12 (S): H 8.435 8.435 8.373 0.062 RESID 13 (T): HA 4.263 4.263 4.706 -0.443 RESID 13 (T): H 8.187 8.187 8.106 0.081 RESID 14 (P): HA 4.465 4.465 4.612 -0.147 RESID 15 (T): HA 4.291 4.291 4.060 0.231 RESID 15 (T): H 8.265 8.265 8.243 0.022 N HA C CA CB H RESID 3 (R): ----- -0.089 ----- ----- ----- 0.279 RESID 4 (Y): ----- 0.045 ----- ----- ----- 0.783 RESID 5 (T): ----- 0.103 ----- ----- ----- 0.702 RESID 6 (K): ----- 0.066 ----- ----- ----- -0.022 RESID 7 (K): ----- -0.018 ----- ----- ----- 0.393 RESID 8 (V): ----- 0.304 ----- ----- ----- -0.203 RESID 9 (P): ----- -0.251 ----- ----- ----- ----- RESID 10 (Q): ----- -0.100 ----- ----- ----- 0.000 RESID 11 (V): ----- -0.021 ----- ----- ----- -0.044 RESID 12 (S): ----- 0.018 ----- ----- ----- 0.062 RESID 13 (T): ----- -0.443 ----- ----- ----- 0.081 RESID 14 (P): ----- -0.147 ----- ----- ----- ----- RESID 15 (T): ----- 0.231 ----- ----- ----- 0.022 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: 14 Average Difference: 0.038 +/- 0.196 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: 0.342 ppm Count: 12 Average Difference: -0.180 +/- 0.304 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.431 -0.188 RESID 2 (V): H 8.400 8.400 8.436 -0.036 RESID 3 (R): HA 4.292 4.292 4.083 0.209 RESID 3 (R): H 8.389 8.389 8.158 0.231 RESID 4 (Y): HA 4.640 4.640 4.654 -0.014 RESID 4 (Y): H 8.389 8.389 7.887 0.502 RESID 5 (T): HA 4.601 4.601 4.541 0.060 RESID 5 (T): H 8.181 8.181 7.741 0.440 RESID 6 (K): HA 4.240 4.240 4.150 0.090 RESID 6 (K): H 8.449 8.449 8.543 -0.094 RESID 7 (K): HA 4.292 4.292 4.372 -0.080 RESID 7 (K): H 8.356 8.356 7.539 0.817 RESID 8 (V): HA 4.405 4.405 4.081 0.324 RESID 8 (V): H 8.202 8.202 8.329 -0.127 RESID 9 (P): HA 4.358 4.358 4.582 -0.224 RESID 10 (Q): HA 4.319 4.319 4.419 -0.100 RESID 10 (Q): H 8.428 8.428 8.363 0.065 RESID 11 (V): HA 4.170 4.170 3.812 0.358 RESID 11 (V): H 8.214 8.214 8.463 -0.249 RESID 12 (S): HA 4.508 4.508 4.592 -0.084 RESID 12 (S): H 8.435 8.435 7.778 0.657 RESID 13 (T): HA 4.263 4.263 4.764 -0.501 RESID 13 (T): H 8.187 8.187 8.224 -0.037 RESID 14 (P): HA 4.465 4.465 4.567 -0.102 RESID 15 (T): HA 4.291 4.291 4.040 0.251 RESID 15 (T): H 8.265 8.265 8.224 0.041 N HA C CA CB H RESID 3 (R): ----- 0.209 ----- ----- ----- 0.231 RESID 4 (Y): ----- -0.014 ----- ----- ----- 0.502 RESID 5 (T): ----- 0.060 ----- ----- ----- 0.440 RESID 6 (K): ----- 0.090 ----- ----- ----- -0.094 RESID 7 (K): ----- -0.080 ----- ----- ----- 0.817 RESID 8 (V): ----- 0.324 ----- ----- ----- -0.127 RESID 9 (P): ----- -0.224 ----- ----- ----- ----- RESID 10 (Q): ----- -0.100 ----- ----- ----- 0.065 RESID 11 (V): ----- 0.358 ----- ----- ----- -0.249 RESID 12 (S): ----- -0.084 ----- ----- ----- 0.657 RESID 13 (T): ----- -0.501 ----- ----- ----- -0.037 RESID 14 (P): ----- -0.102 ----- ----- ----- ----- RESID 15 (T): ----- 0.251 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 14 Average Difference: 0.000 +/- 0.236 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: 0.376 ppm Count: 12 Average Difference: -0.184 +/- 0.342 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.216 0.027 RESID 2 (V): H 8.400 8.400 8.685 -0.285 RESID 3 (R): HA 4.292 4.292 3.971 0.321 RESID 3 (R): H 8.389 8.389 8.245 0.144 RESID 4 (Y): HA 4.640 4.640 4.556 0.084 RESID 4 (Y): H 8.389 8.389 7.864 0.525 RESID 5 (T): HA 4.601 4.601 4.526 0.075 RESID 5 (T): H 8.181 8.181 8.048 0.133 RESID 6 (K): HA 4.240 4.240 4.318 -0.078 RESID 6 (K): H 8.449 8.449 8.530 -0.081 RESID 7 (K): HA 4.292 4.292 4.333 -0.041 RESID 7 (K): H 8.356 8.356 7.362 0.994 RESID 8 (V): HA 4.405 4.405 4.018 0.387 RESID 8 (V): H 8.202 8.202 8.381 -0.179 RESID 9 (P): HA 4.358 4.358 4.503 -0.145 RESID 10 (Q): HA 4.319 4.319 4.366 -0.047 RESID 10 (Q): H 8.428 8.428 8.274 0.154 RESID 11 (V): HA 4.170 4.170 3.821 0.349 RESID 11 (V): H 8.214 8.214 8.152 0.062 RESID 12 (S): HA 4.508 4.508 4.656 -0.148 RESID 12 (S): H 8.435 8.435 7.912 0.523 RESID 13 (T): HA 4.263 4.263 4.683 -0.420 RESID 13 (T): H 8.187 8.187 8.046 0.141 RESID 14 (P): HA 4.465 4.465 4.667 -0.202 RESID 15 (T): HA 4.291 4.291 4.618 -0.327 RESID 15 (T): H 8.265 8.265 8.267 -0.002 N HA C CA CB H RESID 3 (R): ----- 0.321 ----- ----- ----- 0.144 RESID 4 (Y): ----- 0.084 ----- ----- ----- 0.525 RESID 5 (T): ----- 0.075 ----- ----- ----- 0.133 RESID 6 (K): ----- -0.078 ----- ----- ----- -0.081 RESID 7 (K): ----- -0.041 ----- ----- ----- 0.994 RESID 8 (V): ----- 0.387 ----- ----- ----- -0.179 RESID 9 (P): ----- -0.145 ----- ----- ----- ----- RESID 10 (Q): ----- -0.047 ----- ----- ----- 0.154 RESID 11 (V): ----- 0.349 ----- ----- ----- 0.062 RESID 12 (S): ----- -0.148 ----- ----- ----- 0.523 RESID 13 (T): ----- -0.420 ----- ----- ----- 0.141 RESID 14 (P): ----- -0.202 ----- ----- ----- ----- RESID 15 (T): ----- -0.327 ----- ----- ----- -0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 14 Average Difference: 0.012 +/- 0.242 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: 0.381 ppm Count: 12 Average Difference: -0.178 +/- 0.352 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.347 -0.104 RESID 2 (V): H 8.400 8.400 8.582 -0.182 RESID 3 (R): HA 4.292 4.292 4.172 0.120 RESID 3 (R): H 8.389 8.389 8.075 0.314 RESID 4 (Y): HA 4.640 4.640 4.664 -0.024 RESID 4 (Y): H 8.389 8.389 8.224 0.165 RESID 5 (T): HA 4.601 4.601 4.538 0.063 RESID 5 (T): H 8.181 8.181 8.155 0.026 RESID 6 (K): HA 4.240 4.240 4.107 0.133 RESID 6 (K): H 8.449 8.449 8.696 -0.247 RESID 7 (K): HA 4.292 4.292 4.445 -0.153 RESID 7 (K): H 8.356 8.356 7.323 1.033 RESID 8 (V): HA 4.405 4.405 4.057 0.348 RESID 8 (V): H 8.202 8.202 8.365 -0.163 RESID 9 (P): HA 4.358 4.358 4.547 -0.189 RESID 10 (Q): HA 4.319 4.319 4.592 -0.273 RESID 10 (Q): H 8.428 8.428 8.514 -0.086 RESID 11 (V): HA 4.170 4.170 4.062 0.108 RESID 11 (V): H 8.214 8.214 8.310 -0.096 RESID 12 (S): HA 4.508 4.508 4.654 -0.146 RESID 12 (S): H 8.435 8.435 8.306 0.130 RESID 13 (T): HA 4.263 4.263 4.796 -0.533 RESID 13 (T): H 8.187 8.187 8.212 -0.025 RESID 14 (P): HA 4.465 4.465 4.719 -0.254 RESID 15 (T): HA 4.291 4.291 4.465 -0.174 RESID 15 (T): H 8.265 8.265 8.061 0.204 N HA C CA CB H RESID 3 (R): ----- 0.120 ----- ----- ----- 0.314 RESID 4 (Y): ----- -0.024 ----- ----- ----- 0.165 RESID 5 (T): ----- 0.063 ----- ----- ----- 0.026 RESID 6 (K): ----- 0.133 ----- ----- ----- -0.247 RESID 7 (K): ----- -0.153 ----- ----- ----- 1.033 RESID 8 (V): ----- 0.348 ----- ----- ----- -0.163 RESID 9 (P): ----- -0.189 ----- ----- ----- ----- RESID 10 (Q): ----- -0.273 ----- ----- ----- -0.086 RESID 11 (V): ----- 0.108 ----- ----- ----- -0.096 RESID 12 (S): ----- -0.146 ----- ----- ----- 0.130 RESID 13 (T): ----- -0.533 ----- ----- ----- -0.025 RESID 14 (P): ----- -0.254 ----- ----- ----- ----- RESID 15 (T): ----- -0.174 ----- ----- ----- 0.204 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: 14 Average Difference: 0.077 +/- 0.220 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: 0.340 ppm Count: 12 Average Difference: -0.089 +/- 0.343 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 3.634 0.609 RESID 2 (V): H 8.400 8.400 8.317 0.083 RESID 3 (R): HA 4.292 4.292 4.169 0.123 RESID 3 (R): H 8.389 8.389 8.112 0.277 RESID 4 (Y): HA 4.640 4.640 4.666 -0.026 RESID 4 (Y): H 8.389 8.389 7.856 0.533 RESID 5 (T): HA 4.601 4.601 4.575 0.026 RESID 5 (T): H 8.181 8.181 8.224 -0.043 RESID 6 (K): HA 4.240 4.240 4.077 0.163 RESID 6 (K): H 8.449 8.449 8.635 -0.186 RESID 7 (K): HA 4.292 4.292 4.574 -0.282 RESID 7 (K): H 8.356 8.356 7.488 0.868 RESID 8 (V): HA 4.405 4.405 4.169 0.236 RESID 8 (V): H 8.202 8.202 8.273 -0.071 RESID 9 (P): HA 4.358 4.358 4.635 -0.277 RESID 10 (Q): HA 4.319 4.319 4.290 0.029 RESID 10 (Q): H 8.428 8.428 8.915 -0.487 RESID 11 (V): HA 4.170 4.170 4.299 -0.129 RESID 11 (V): H 8.214 8.214 8.245 -0.031 RESID 12 (S): HA 4.508 4.508 4.733 -0.225 RESID 12 (S): H 8.435 8.435 8.171 0.264 RESID 13 (T): HA 4.263 4.263 4.841 -0.578 RESID 13 (T): H 8.187 8.187 8.193 -0.006 RESID 14 (P): HA 4.465 4.465 4.595 -0.130 RESID 15 (T): HA 4.291 4.291 4.049 0.242 RESID 15 (T): H 8.265 8.265 8.540 -0.275 N HA C CA CB H RESID 3 (R): ----- 0.123 ----- ----- ----- 0.277 RESID 4 (Y): ----- -0.026 ----- ----- ----- 0.533 RESID 5 (T): ----- 0.026 ----- ----- ----- -0.043 RESID 6 (K): ----- 0.163 ----- ----- ----- -0.186 RESID 7 (K): ----- -0.282 ----- ----- ----- 0.868 RESID 8 (V): ----- 0.236 ----- ----- ----- -0.071 RESID 9 (P): ----- -0.277 ----- ----- ----- ----- RESID 10 (Q): ----- 0.029 ----- ----- ----- -0.487 RESID 11 (V): ----- -0.129 ----- ----- ----- -0.031 RESID 12 (S): ----- -0.225 ----- ----- ----- 0.264 RESID 13 (T): ----- -0.578 ----- ----- ----- -0.006 RESID 14 (P): ----- -0.130 ----- ----- ----- ----- RESID 15 (T): ----- 0.242 ----- ----- ----- -0.275 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: 14 Average Difference: 0.015 +/- 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: 0.359 ppm Count: 12 Average Difference: -0.077 +/- 0.366 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.564 -0.321 RESID 2 (V): H 8.400 8.400 8.196 0.204 RESID 3 (R): HA 4.292 4.292 3.998 0.294 RESID 3 (R): H 8.389 8.389 8.055 0.334 RESID 4 (Y): HA 4.640 4.640 4.325 0.315 RESID 4 (Y): H 8.389 8.389 7.506 0.883 RESID 5 (T): HA 4.601 4.601 4.615 -0.014 RESID 5 (T): H 8.181 8.181 8.152 0.029 RESID 6 (K): HA 4.240 4.240 4.040 0.200 RESID 6 (K): H 8.449 8.449 8.612 -0.163 RESID 7 (K): HA 4.292 4.292 4.423 -0.131 RESID 7 (K): H 8.356 8.356 7.454 0.902 RESID 8 (V): HA 4.405 4.405 4.122 0.283 RESID 8 (V): H 8.202 8.202 8.280 -0.078 RESID 9 (P): HA 4.358 4.358 4.584 -0.226 RESID 10 (Q): HA 4.319 4.319 4.315 0.004 RESID 10 (Q): H 8.428 8.428 8.928 -0.500 RESID 11 (V): HA 4.170 4.170 4.243 -0.073 RESID 11 (V): H 8.214 8.214 8.219 -0.005 RESID 12 (S): HA 4.508 4.508 4.729 -0.221 RESID 12 (S): H 8.435 8.435 8.042 0.393 RESID 13 (T): HA 4.263 4.263 4.801 -0.538 RESID 13 (T): H 8.187 8.187 8.376 -0.188 RESID 14 (P): HA 4.465 4.465 4.538 -0.073 RESID 15 (T): HA 4.291 4.291 4.202 0.089 RESID 15 (T): H 8.265 8.265 7.987 0.278 N HA C CA CB H RESID 3 (R): ----- 0.294 ----- ----- ----- 0.334 RESID 4 (Y): ----- 0.315 ----- ----- ----- 0.883 RESID 5 (T): ----- -0.014 ----- ----- ----- 0.029 RESID 6 (K): ----- 0.200 ----- ----- ----- -0.163 RESID 7 (K): ----- -0.131 ----- ----- ----- 0.902 RESID 8 (V): ----- 0.283 ----- ----- ----- -0.078 RESID 9 (P): ----- -0.226 ----- ----- ----- ----- RESID 10 (Q): ----- 0.004 ----- ----- ----- -0.500 RESID 11 (V): ----- -0.073 ----- ----- ----- -0.005 RESID 12 (S): ----- -0.221 ----- ----- ----- 0.393 RESID 13 (T): ----- -0.538 ----- ----- ----- -0.188 RESID 14 (P): ----- -0.073 ----- ----- ----- ----- RESID 15 (T): ----- 0.089 ----- ----- ----- 0.278 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 14 Average Difference: 0.030 +/- 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: 0.437 ppm Count: 12 Average Difference: -0.174 +/- 0.419 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.128 0.115 RESID 2 (V): H 8.400 8.400 8.128 0.272 RESID 3 (R): HA 4.292 4.292 3.966 0.326 RESID 3 (R): H 8.389 8.389 8.249 0.140 RESID 4 (Y): HA 4.640 4.640 4.791 -0.151 RESID 4 (Y): H 8.389 8.389 7.492 0.897 RESID 5 (T): HA 4.601 4.601 4.559 0.042 RESID 5 (T): H 8.181 8.181 7.699 0.482 RESID 6 (K): HA 4.240 4.240 4.312 -0.072 RESID 6 (K): H 8.449 8.449 8.504 -0.055 RESID 7 (K): HA 4.292 4.292 4.544 -0.252 RESID 7 (K): H 8.356 8.356 7.523 0.833 RESID 8 (V): HA 4.405 4.405 4.012 0.393 RESID 8 (V): H 8.202 8.202 8.348 -0.146 RESID 9 (P): HA 4.358 4.358 4.541 -0.183 RESID 10 (Q): HA 4.319 4.319 4.386 -0.067 RESID 10 (Q): H 8.428 8.428 8.499 -0.071 RESID 11 (V): HA 4.170 4.170 3.683 0.487 RESID 11 (V): H 8.214 8.214 8.286 -0.072 RESID 12 (S): HA 4.508 4.508 4.689 -0.181 RESID 12 (S): H 8.435 8.435 7.686 0.749 RESID 13 (T): HA 4.263 4.263 4.721 -0.458 RESID 13 (T): H 8.187 8.187 8.200 -0.013 RESID 14 (P): HA 4.465 4.465 4.482 -0.017 RESID 15 (T): HA 4.291 4.291 4.578 -0.287 RESID 15 (T): H 8.265 8.265 8.207 0.058 N HA C CA CB H RESID 3 (R): ----- 0.326 ----- ----- ----- 0.140 RESID 4 (Y): ----- -0.151 ----- ----- ----- 0.897 RESID 5 (T): ----- 0.042 ----- ----- ----- 0.482 RESID 6 (K): ----- -0.072 ----- ----- ----- -0.055 RESID 7 (K): ----- -0.252 ----- ----- ----- 0.833 RESID 8 (V): ----- 0.393 ----- ----- ----- -0.146 RESID 9 (P): ----- -0.183 ----- ----- ----- ----- RESID 10 (Q): ----- -0.067 ----- ----- ----- -0.071 RESID 11 (V): ----- 0.487 ----- ----- ----- -0.072 RESID 12 (S): ----- -0.181 ----- ----- ----- 0.749 RESID 13 (T): ----- -0.458 ----- ----- ----- -0.013 RESID 14 (P): ----- -0.017 ----- ----- ----- ----- RESID 15 (T): ----- -0.287 ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 14 Average Difference: 0.022 +/- 0.272 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: 0.449 ppm Count: 12 Average Difference: -0.256 +/- 0.385 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.259 -0.016 RESID 2 (V): H 8.400 8.400 8.410 -0.010 RESID 3 (R): HA 4.292 4.292 4.060 0.232 RESID 3 (R): H 8.389 8.389 8.018 0.371 RESID 4 (Y): HA 4.640 4.640 4.676 -0.036 RESID 4 (Y): H 8.389 8.389 7.152 1.237 RESID 5 (T): HA 4.601 4.601 4.195 0.406 RESID 5 (T): H 8.181 8.181 8.349 -0.168 RESID 6 (K): HA 4.240 4.240 4.205 0.035 RESID 6 (K): H 8.449 8.449 8.546 -0.097 RESID 7 (K): HA 4.292 4.292 4.406 -0.114 RESID 7 (K): H 8.356 8.356 7.261 1.095 RESID 8 (V): HA 4.405 4.405 4.031 0.374 RESID 8 (V): H 8.202 8.202 8.285 -0.083 RESID 9 (P): HA 4.358 4.358 4.445 -0.087 RESID 10 (Q): HA 4.319 4.319 4.524 -0.205 RESID 10 (Q): H 8.428 8.428 8.007 0.421 RESID 11 (V): HA 4.170 4.170 3.872 0.298 RESID 11 (V): H 8.214 8.214 8.346 -0.132 RESID 12 (S): HA 4.508 4.508 4.627 -0.119 RESID 12 (S): H 8.435 8.435 8.003 0.432 RESID 13 (T): HA 4.263 4.263 4.698 -0.435 RESID 13 (T): H 8.187 8.187 7.740 0.447 RESID 14 (P): HA 4.465 4.465 4.590 -0.125 RESID 15 (T): HA 4.291 4.291 4.644 -0.352 RESID 15 (T): H 8.265 8.265 8.344 -0.079 N HA C CA CB H RESID 3 (R): ----- 0.232 ----- ----- ----- 0.371 RESID 4 (Y): ----- -0.036 ----- ----- ----- 1.237 RESID 5 (T): ----- 0.406 ----- ----- ----- -0.168 RESID 6 (K): ----- 0.035 ----- ----- ----- -0.097 RESID 7 (K): ----- -0.114 ----- ----- ----- 1.095 RESID 8 (V): ----- 0.374 ----- ----- ----- -0.083 RESID 9 (P): ----- -0.087 ----- ----- ----- ----- RESID 10 (Q): ----- -0.205 ----- ----- ----- 0.421 RESID 11 (V): ----- 0.298 ----- ----- ----- -0.132 RESID 12 (S): ----- -0.119 ----- ----- ----- 0.432 RESID 13 (T): ----- -0.435 ----- ----- ----- 0.447 RESID 14 (P): ----- -0.125 ----- ----- ----- ----- RESID 15 (T): ----- -0.352 ----- ----- ----- -0.079 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: 14 Average Difference: 0.010 +/- 0.256 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: 0.540 ppm Count: 12 Average Difference: -0.286 +/- 0.478 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.243 4.243 4.370 -0.127 RESID 2 (V): H 8.400 8.400 8.561 -0.161 RESID 3 (R): HA 4.292 4.292 4.262 0.030 RESID 3 (R): H 8.389 8.389 8.281 0.108 RESID 4 (Y): HA 4.640 4.640 4.684 -0.044 RESID 4 (Y): H 8.389 8.389 7.814 0.575 RESID 5 (T): HA 4.601 4.601 4.539 0.062 RESID 5 (T): H 8.181 8.181 7.797 0.384 RESID 6 (K): HA 4.240 4.240 4.131 0.109 RESID 6 (K): H 8.449 8.449 8.681 -0.233 RESID 7 (K): HA 4.292 4.292 4.399 -0.107 RESID 7 (K): H 8.356 8.356 7.385 0.971 RESID 8 (V): HA 4.405 4.405 4.027 0.378 RESID 8 (V): H 8.202 8.202 8.375 -0.173 RESID 9 (P): HA 4.358 4.358 4.503 -0.145 RESID 10 (Q): HA 4.319 4.319 4.463 -0.144 RESID 10 (Q): H 8.428 8.428 8.341 0.087 RESID 11 (V): HA 4.170 4.170 3.776 0.394 RESID 11 (V): H 8.214 8.214 8.229 -0.015 RESID 12 (S): HA 4.508 4.508 4.550 -0.042 RESID 12 (S): H 8.435 8.435 7.833 0.602 RESID 13 (T): HA 4.263 4.263 4.768 -0.505 RESID 13 (T): H 8.187 8.187 8.040 0.147 RESID 14 (P): HA 4.465 4.465 4.626 -0.161 RESID 15 (T): HA 4.291 4.291 4.124 0.167 RESID 15 (T): H 8.265 8.265 7.951 0.314 N HA C CA CB H RESID 3 (R): ----- 0.030 ----- ----- ----- 0.108 RESID 4 (Y): ----- -0.044 ----- ----- ----- 0.575 RESID 5 (T): ----- 0.062 ----- ----- ----- 0.384 RESID 6 (K): ----- 0.109 ----- ----- ----- -0.233 RESID 7 (K): ----- -0.107 ----- ----- ----- 0.971 RESID 8 (V): ----- 0.378 ----- ----- ----- -0.173 RESID 9 (P): ----- -0.145 ----- ----- ----- ----- RESID 10 (Q): ----- -0.144 ----- ----- ----- 0.087 RESID 11 (V): ----- 0.394 ----- ----- ----- -0.015 RESID 12 (S): ----- -0.042 ----- ----- ----- 0.602 RESID 13 (T): ----- -0.505 ----- ----- ----- 0.147 RESID 14 (P): ----- -0.161 ----- ----- ----- ----- RESID 15 (T): ----- 0.167 ----- ----- ----- 0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 14 Average Difference: 0.010 +/- 0.231 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: 0.412 ppm Count: 12 Average Difference: -0.217 +/- 0.365 ppm