For BMRB entry 25335: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.490 -0.097 RESID 2 (A): H 8.647 8.647 6.590 2.057 RESID 3 (R): HA 4.278 4.278 4.558 -0.280 RESID 3 (R): H 8.508 8.508 8.591 -0.083 RESID 4 (G): H 8.473 8.473 8.564 -0.091 RESID 5 (W): HA 4.583 4.583 4.867 -0.284 RESID 5 (W): H 8.035 8.035 9.018 -0.983 RESID 6 (K): HA 4.352 4.352 4.465 -0.113 RESID 6 (K): H 8.112 8.112 7.899 0.213 RESID 7 (R): HA 4.287 4.287 4.314 -0.027 RESID 7 (R): H 8.224 8.224 8.615 -0.391 RESID 8 (K): HA 4.114 4.114 4.260 -0.146 RESID 8 (K): H 8.035 8.035 8.398 -0.363 RESID 9 (C): HA 4.515 4.515 4.364 0.151 RESID 9 (C): H 8.208 8.208 8.034 0.174 RESID 11 (L): HA 4.249 4.249 4.452 -0.203 RESID 11 (L): H 8.111 8.111 6.809 1.302 RESID 12 (F): HA 4.599 4.599 4.230 0.369 RESID 12 (F): H 8.136 8.136 7.740 0.396 RESID 13 (G): H 8.295 8.295 8.098 0.197 RESID 14 (K): HA 4.355 4.355 3.903 0.452 RESID 14 (K): H 8.181 8.181 7.565 0.616 RESID 15 (G): H 8.472 8.472 8.644 -0.172 N HA C CA CB H RESID 3 (R): ----- -0.280 ----- ----- ----- -0.083 RESID 4 (G): ----- ----- ----- ----- ----- -0.091 RESID 5 (W): ----- -0.284 ----- ----- ----- -0.983 RESID 6 (K): ----- -0.113 ----- ----- ----- 0.213 RESID 7 (R): ----- -0.027 ----- ----- ----- -0.391 RESID 8 (K): ----- -0.146 ----- ----- ----- -0.363 RESID 9 (C): ----- 0.151 ----- ----- ----- 0.174 RESID 11 (L): ----- -0.203 ----- ----- ----- 1.302 RESID 12 (F): ----- 0.369 ----- ----- ----- 0.396 RESID 13 (G): ----- ----- ----- ----- ----- 0.197 RESID 14 (K): ----- 0.452 ----- ----- ----- 0.616 RESID 15 (G): ----- ----- ----- ----- ----- -0.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 16 Average Difference: 0.046 +/- 0.247 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: 0.778 ppm Count: 13 Average Difference: -0.221 +/- 0.777 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.505 -0.112 RESID 2 (A): H 8.647 8.647 6.691 1.956 RESID 3 (R): HA 4.278 4.278 4.575 -0.297 RESID 3 (R): H 8.508 8.508 8.665 -0.157 RESID 4 (G): H 8.473 8.473 8.663 -0.190 RESID 5 (W): HA 4.583 4.583 4.875 -0.292 RESID 5 (W): H 8.035 8.035 8.984 -0.949 RESID 6 (K): HA 4.352 4.352 4.484 -0.132 RESID 6 (K): H 8.112 8.112 7.853 0.259 RESID 7 (R): HA 4.287 4.287 4.384 -0.097 RESID 7 (R): H 8.224 8.224 8.536 -0.312 RESID 8 (K): HA 4.114 4.114 4.266 -0.152 RESID 8 (K): H 8.035 8.035 8.504 -0.469 RESID 9 (C): HA 4.515 4.515 4.377 0.138 RESID 9 (C): H 8.208 8.208 8.031 0.177 RESID 11 (L): HA 4.249 4.249 4.441 -0.192 RESID 11 (L): H 8.111 8.111 6.972 1.139 RESID 12 (F): HA 4.599 4.599 4.223 0.376 RESID 12 (F): H 8.136 8.136 7.726 0.410 RESID 13 (G): H 8.295 8.295 8.183 0.112 RESID 14 (K): HA 4.355 4.355 3.911 0.444 RESID 14 (K): H 8.181 8.181 7.739 0.442 RESID 15 (G): H 8.472 8.472 8.716 -0.244 N HA C CA CB H RESID 3 (R): ----- -0.297 ----- ----- ----- -0.157 RESID 4 (G): ----- ----- ----- ----- ----- -0.190 RESID 5 (W): ----- -0.292 ----- ----- ----- -0.949 RESID 6 (K): ----- -0.132 ----- ----- ----- 0.259 RESID 7 (R): ----- -0.097 ----- ----- ----- -0.312 RESID 8 (K): ----- -0.152 ----- ----- ----- -0.469 RESID 9 (C): ----- 0.138 ----- ----- ----- 0.177 RESID 11 (L): ----- -0.192 ----- ----- ----- 1.139 RESID 12 (F): ----- 0.376 ----- ----- ----- 0.410 RESID 13 (G): ----- ----- ----- ----- ----- 0.112 RESID 14 (K): ----- 0.444 ----- ----- ----- 0.442 RESID 15 (G): ----- ----- ----- ----- ----- -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: 0.221 ppm Count: 16 Average Difference: 0.063 +/- 0.219 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: 0.730 ppm Count: 13 Average Difference: -0.167 +/- 0.740 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.466 -0.073 RESID 2 (A): H 8.647 8.647 6.672 1.975 RESID 3 (R): HA 4.278 4.278 4.574 -0.296 RESID 3 (R): H 8.508 8.508 8.646 -0.138 RESID 4 (G): H 8.473 8.473 8.643 -0.170 RESID 5 (W): HA 4.583 4.583 4.878 -0.295 RESID 5 (W): H 8.035 8.035 8.973 -0.938 RESID 6 (K): HA 4.352 4.352 4.476 -0.124 RESID 6 (K): H 8.112 8.112 7.859 0.253 RESID 7 (R): HA 4.287 4.287 4.387 -0.100 RESID 7 (R): H 8.224 8.224 8.516 -0.292 RESID 8 (K): HA 4.114 4.114 4.254 -0.140 RESID 8 (K): H 8.035 8.035 8.459 -0.424 RESID 9 (C): HA 4.515 4.515 4.397 0.118 RESID 9 (C): H 8.208 8.208 7.955 0.253 RESID 11 (L): HA 4.249 4.249 4.444 -0.195 RESID 11 (L): H 8.111 8.111 6.806 1.305 RESID 12 (F): HA 4.599 4.599 4.232 0.367 RESID 12 (F): H 8.136 8.136 7.747 0.389 RESID 13 (G): H 8.295 8.295 7.983 0.312 RESID 14 (K): HA 4.355 4.355 3.897 0.458 RESID 14 (K): H 8.181 8.181 7.634 0.547 RESID 15 (G): H 8.472 8.472 8.444 0.028 N HA C CA CB H RESID 3 (R): ----- -0.296 ----- ----- ----- -0.138 RESID 4 (G): ----- ----- ----- ----- ----- -0.170 RESID 5 (W): ----- -0.295 ----- ----- ----- -0.938 RESID 6 (K): ----- -0.124 ----- ----- ----- 0.253 RESID 7 (R): ----- -0.100 ----- ----- ----- -0.292 RESID 8 (K): ----- -0.140 ----- ----- ----- -0.424 RESID 9 (C): ----- 0.118 ----- ----- ----- 0.253 RESID 11 (L): ----- -0.195 ----- ----- ----- 1.305 RESID 12 (F): ----- 0.367 ----- ----- ----- 0.389 RESID 13 (G): ----- ----- ----- ----- ----- 0.312 RESID 14 (K): ----- 0.458 ----- ----- ----- 0.547 RESID 15 (G): ----- ----- ----- ----- ----- 0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 16 Average Difference: 0.045 +/- 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: 0.758 ppm Count: 13 Average Difference: -0.239 +/- 0.749 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.423 -0.030 RESID 2 (A): H 8.647 8.647 7.003 1.644 RESID 3 (R): HA 4.278 4.278 4.511 -0.233 RESID 3 (R): H 8.508 8.508 8.645 -0.137 RESID 4 (G): H 8.473 8.473 8.658 -0.185 RESID 5 (W): HA 4.583 4.583 4.875 -0.292 RESID 5 (W): H 8.035 8.035 8.968 -0.933 RESID 6 (K): HA 4.352 4.352 4.473 -0.121 RESID 6 (K): H 8.112 8.112 7.907 0.205 RESID 7 (R): HA 4.287 4.287 4.271 0.016 RESID 7 (R): H 8.224 8.224 8.617 -0.393 RESID 8 (K): HA 4.114 4.114 4.222 -0.108 RESID 8 (K): H 8.035 8.035 8.378 -0.343 RESID 9 (C): HA 4.515 4.515 4.394 0.121 RESID 9 (C): H 8.208 8.208 7.916 0.292 RESID 11 (L): HA 4.249 4.249 4.450 -0.201 RESID 11 (L): H 8.111 8.111 6.812 1.299 RESID 12 (F): HA 4.599 4.599 4.250 0.349 RESID 12 (F): H 8.136 8.136 7.771 0.365 RESID 13 (G): H 8.295 8.295 8.076 0.219 RESID 14 (K): HA 4.355 4.355 3.901 0.454 RESID 14 (K): H 8.181 8.181 7.516 0.665 RESID 15 (G): H 8.472 8.472 8.628 -0.156 N HA C CA CB H RESID 3 (R): ----- -0.233 ----- ----- ----- -0.137 RESID 4 (G): ----- ----- ----- ----- ----- -0.185 RESID 5 (W): ----- -0.292 ----- ----- ----- -0.933 RESID 6 (K): ----- -0.121 ----- ----- ----- 0.205 RESID 7 (R): ----- 0.016 ----- ----- ----- -0.393 RESID 8 (K): ----- -0.108 ----- ----- ----- -0.343 RESID 9 (C): ----- 0.121 ----- ----- ----- 0.292 RESID 11 (L): ----- -0.201 ----- ----- ----- 1.299 RESID 12 (F): ----- 0.349 ----- ----- ----- 0.365 RESID 13 (G): ----- ----- ----- ----- ----- 0.219 RESID 14 (K): ----- 0.454 ----- ----- ----- 0.665 RESID 15 (G): ----- ----- ----- ----- ----- -0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 16 Average Difference: 0.028 +/- 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: 0.699 ppm Count: 13 Average Difference: -0.195 +/- 0.699 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.450 -0.057 RESID 2 (A): H 8.647 8.647 6.768 1.879 RESID 3 (R): HA 4.278 4.278 4.552 -0.274 RESID 3 (R): H 8.508 8.508 8.628 -0.120 RESID 4 (G): H 8.473 8.473 8.660 -0.187 RESID 5 (W): HA 4.583 4.583 4.877 -0.294 RESID 5 (W): H 8.035 8.035 8.959 -0.924 RESID 6 (K): HA 4.352 4.352 4.471 -0.119 RESID 6 (K): H 8.112 8.112 7.893 0.219 RESID 7 (R): HA 4.287 4.287 4.232 0.055 RESID 7 (R): H 8.224 8.224 8.542 -0.318 RESID 8 (K): HA 4.114 4.114 4.231 -0.117 RESID 8 (K): H 8.035 8.035 8.352 -0.317 RESID 9 (C): HA 4.515 4.515 4.401 0.114 RESID 9 (C): H 8.208 8.208 7.933 0.275 RESID 11 (L): HA 4.249 4.249 4.450 -0.201 RESID 11 (L): H 8.111 8.111 6.812 1.299 RESID 12 (F): HA 4.599 4.599 4.250 0.349 RESID 12 (F): H 8.136 8.136 7.770 0.366 RESID 13 (G): H 8.295 8.295 8.022 0.273 RESID 14 (K): HA 4.355 4.355 3.939 0.416 RESID 14 (K): H 8.181 8.181 7.645 0.536 RESID 15 (G): H 8.472 8.472 8.446 0.026 N HA C CA CB H RESID 3 (R): ----- -0.274 ----- ----- ----- -0.120 RESID 4 (G): ----- ----- ----- ----- ----- -0.187 RESID 5 (W): ----- -0.294 ----- ----- ----- -0.924 RESID 6 (K): ----- -0.119 ----- ----- ----- 0.219 RESID 7 (R): ----- 0.055 ----- ----- ----- -0.318 RESID 8 (K): ----- -0.117 ----- ----- ----- -0.317 RESID 9 (C): ----- 0.114 ----- ----- ----- 0.275 RESID 11 (L): ----- -0.201 ----- ----- ----- 1.299 RESID 12 (F): ----- 0.349 ----- ----- ----- 0.366 RESID 13 (G): ----- ----- ----- ----- ----- 0.273 RESID 14 (K): ----- 0.416 ----- ----- ----- 0.536 RESID 15 (G): ----- ----- ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 16 Average Difference: 0.056 +/- 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: 0.731 ppm Count: 13 Average Difference: -0.231 +/- 0.721 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.579 -0.186 RESID 2 (A): H 8.647 8.647 6.566 2.081 RESID 3 (R): HA 4.278 4.278 4.569 -0.291 RESID 3 (R): H 8.508 8.508 8.581 -0.073 RESID 4 (G): H 8.473 8.473 8.568 -0.095 RESID 5 (W): HA 4.583 4.583 4.864 -0.281 RESID 5 (W): H 8.035 8.035 8.986 -0.951 RESID 6 (K): HA 4.352 4.352 4.379 -0.027 RESID 6 (K): H 8.112 8.112 7.976 0.136 RESID 7 (R): HA 4.287 4.287 4.192 0.095 RESID 7 (R): H 8.224 8.224 8.586 -0.362 RESID 8 (K): HA 4.114 4.114 4.239 -0.125 RESID 8 (K): H 8.035 8.035 8.361 -0.326 RESID 9 (C): HA 4.515 4.515 4.283 0.232 RESID 9 (C): H 8.208 8.208 8.135 0.073 RESID 11 (L): HA 4.249 4.249 4.455 -0.206 RESID 11 (L): H 8.111 8.111 6.792 1.319 RESID 12 (F): HA 4.599 4.599 4.214 0.385 RESID 12 (F): H 8.136 8.136 7.698 0.438 RESID 13 (G): H 8.295 8.295 8.308 -0.013 RESID 14 (K): HA 4.355 4.355 3.937 0.418 RESID 14 (K): H 8.181 8.181 7.651 0.530 RESID 15 (G): H 8.472 8.472 8.448 0.024 N HA C CA CB H RESID 3 (R): ----- -0.291 ----- ----- ----- -0.073 RESID 4 (G): ----- ----- ----- ----- ----- -0.095 RESID 5 (W): ----- -0.281 ----- ----- ----- -0.951 RESID 6 (K): ----- -0.027 ----- ----- ----- 0.136 RESID 7 (R): ----- 0.095 ----- ----- ----- -0.362 RESID 8 (K): ----- -0.125 ----- ----- ----- -0.326 RESID 9 (C): ----- 0.232 ----- ----- ----- 0.073 RESID 11 (L): ----- -0.206 ----- ----- ----- 1.319 RESID 12 (F): ----- 0.385 ----- ----- ----- 0.438 RESID 13 (G): ----- ----- ----- ----- ----- -0.013 RESID 14 (K): ----- 0.418 ----- ----- ----- 0.530 RESID 15 (G): ----- ----- ----- ----- ----- 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: 0.228 ppm Count: 16 Average Difference: 0.026 +/- 0.234 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: 0.771 ppm Count: 13 Average Difference: -0.214 +/- 0.771 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.500 -0.107 RESID 2 (A): H 8.647 8.647 6.740 1.907 RESID 3 (R): HA 4.278 4.278 4.571 -0.293 RESID 3 (R): H 8.508 8.508 8.649 -0.141 RESID 4 (G): H 8.473 8.473 8.653 -0.180 RESID 5 (W): HA 4.583 4.583 4.876 -0.293 RESID 5 (W): H 8.035 8.035 8.969 -0.934 RESID 6 (K): HA 4.352 4.352 4.469 -0.117 RESID 6 (K): H 8.112 8.112 7.902 0.210 RESID 7 (R): HA 4.287 4.287 4.269 0.018 RESID 7 (R): H 8.224 8.224 8.616 -0.392 RESID 8 (K): HA 4.114 4.114 4.231 -0.117 RESID 8 (K): H 8.035 8.035 8.383 -0.348 RESID 9 (C): HA 4.515 4.515 4.405 0.110 RESID 9 (C): H 8.208 8.208 7.927 0.281 RESID 11 (L): HA 4.249 4.249 4.441 -0.192 RESID 11 (L): H 8.111 8.111 6.810 1.301 RESID 12 (F): HA 4.599 4.599 4.239 0.360 RESID 12 (F): H 8.136 8.136 7.758 0.378 RESID 13 (G): H 8.295 8.295 8.079 0.216 RESID 14 (K): HA 4.355 4.355 3.924 0.431 RESID 14 (K): H 8.181 8.181 7.673 0.508 RESID 15 (G): H 8.472 8.472 8.716 -0.244 N HA C CA CB H RESID 3 (R): ----- -0.293 ----- ----- ----- -0.141 RESID 4 (G): ----- ----- ----- ----- ----- -0.180 RESID 5 (W): ----- -0.293 ----- ----- ----- -0.934 RESID 6 (K): ----- -0.117 ----- ----- ----- 0.210 RESID 7 (R): ----- 0.018 ----- ----- ----- -0.392 RESID 8 (K): ----- -0.117 ----- ----- ----- -0.348 RESID 9 (C): ----- 0.110 ----- ----- ----- 0.281 RESID 11 (L): ----- -0.192 ----- ----- ----- 1.301 RESID 12 (F): ----- 0.360 ----- ----- ----- 0.378 RESID 13 (G): ----- ----- ----- ----- ----- 0.216 RESID 14 (K): ----- 0.431 ----- ----- ----- 0.508 RESID 15 (G): ----- ----- ----- ----- ----- -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: 0.226 ppm Count: 16 Average Difference: 0.068 +/- 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: 0.742 ppm Count: 13 Average Difference: -0.197 +/- 0.745 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.474 -0.081 RESID 2 (A): H 8.647 8.647 6.792 1.855 RESID 3 (R): HA 4.278 4.278 4.515 -0.237 RESID 3 (R): H 8.508 8.508 8.430 0.078 RESID 4 (G): H 8.473 8.473 8.640 -0.167 RESID 5 (W): HA 4.583 4.583 4.875 -0.291 RESID 5 (W): H 8.035 8.035 8.976 -0.941 RESID 6 (K): HA 4.352 4.352 4.492 -0.140 RESID 6 (K): H 8.112 8.112 7.921 0.191 RESID 7 (R): HA 4.287 4.287 4.348 -0.061 RESID 7 (R): H 8.224 8.224 8.571 -0.347 RESID 8 (K): HA 4.114 4.114 4.235 -0.121 RESID 8 (K): H 8.035 8.035 8.365 -0.330 RESID 9 (C): HA 4.515 4.515 4.386 0.129 RESID 9 (C): H 8.208 8.208 7.911 0.297 RESID 11 (L): HA 4.249 4.249 4.421 -0.172 RESID 11 (L): H 8.111 8.111 6.952 1.159 RESID 12 (F): HA 4.599 4.599 4.264 0.335 RESID 12 (F): H 8.136 8.136 7.792 0.344 RESID 13 (G): H 8.295 8.295 8.054 0.241 RESID 14 (K): HA 4.355 4.355 3.941 0.414 RESID 14 (K): H 8.181 8.181 7.674 0.507 RESID 15 (G): H 8.472 8.472 8.675 -0.203 N HA C CA CB H RESID 3 (R): ----- -0.237 ----- ----- ----- 0.078 RESID 4 (G): ----- ----- ----- ----- ----- -0.167 RESID 5 (W): ----- -0.291 ----- ----- ----- -0.941 RESID 6 (K): ----- -0.140 ----- ----- ----- 0.191 RESID 7 (R): ----- -0.061 ----- ----- ----- -0.347 RESID 8 (K): ----- -0.121 ----- ----- ----- -0.330 RESID 9 (C): ----- 0.129 ----- ----- ----- 0.297 RESID 11 (L): ----- -0.172 ----- ----- ----- 1.159 RESID 12 (F): ----- 0.335 ----- ----- ----- 0.344 RESID 13 (G): ----- ----- ----- ----- ----- 0.241 RESID 14 (K): ----- 0.414 ----- ----- ----- 0.507 RESID 15 (G): ----- ----- ----- ----- ----- -0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 16 Average Difference: 0.065 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.709 ppm Count: 13 Average Difference: -0.206 +/- 0.706 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.610 -0.217 RESID 2 (A): H 8.647 8.647 6.962 1.685 RESID 3 (R): HA 4.278 4.278 4.539 -0.261 RESID 3 (R): H 8.508 8.508 8.557 -0.049 RESID 4 (G): H 8.473 8.473 8.581 -0.108 RESID 5 (W): HA 4.583 4.583 4.865 -0.282 RESID 5 (W): H 8.035 8.035 8.984 -0.949 RESID 6 (K): HA 4.352 4.352 4.397 -0.045 RESID 6 (K): H 8.112 8.112 8.070 0.042 RESID 7 (R): HA 4.287 4.287 4.237 0.050 RESID 7 (R): H 8.224 8.224 8.711 -0.487 RESID 8 (K): HA 4.114 4.114 4.235 -0.121 RESID 8 (K): H 8.035 8.035 8.350 -0.315 RESID 9 (C): HA 4.515 4.515 4.300 0.215 RESID 9 (C): H 8.208 8.208 8.147 0.061 RESID 11 (L): HA 4.249 4.249 4.456 -0.207 RESID 11 (L): H 8.111 8.111 6.793 1.318 RESID 12 (F): HA 4.599 4.599 4.219 0.380 RESID 12 (F): H 8.136 8.136 7.701 0.435 RESID 13 (G): H 8.295 8.295 8.129 0.166 RESID 14 (K): HA 4.355 4.355 3.900 0.455 RESID 14 (K): H 8.181 8.181 7.541 0.640 RESID 15 (G): H 8.472 8.472 8.561 -0.089 N HA C CA CB H RESID 3 (R): ----- -0.261 ----- ----- ----- -0.049 RESID 4 (G): ----- ----- ----- ----- ----- -0.108 RESID 5 (W): ----- -0.282 ----- ----- ----- -0.949 RESID 6 (K): ----- -0.045 ----- ----- ----- 0.042 RESID 7 (R): ----- 0.050 ----- ----- ----- -0.487 RESID 8 (K): ----- -0.121 ----- ----- ----- -0.315 RESID 9 (C): ----- 0.215 ----- ----- ----- 0.061 RESID 11 (L): ----- -0.207 ----- ----- ----- 1.318 RESID 12 (F): ----- 0.380 ----- ----- ----- 0.435 RESID 13 (G): ----- ----- ----- ----- ----- 0.166 RESID 14 (K): ----- 0.455 ----- ----- ----- 0.640 RESID 15 (G): ----- ----- ----- ----- ----- -0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 16 Average Difference: 0.028 +/- 0.259 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: 0.705 ppm Count: 13 Average Difference: -0.181 +/- 0.709 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.457 -0.064 RESID 2 (A): H 8.647 8.647 6.822 1.825 RESID 3 (R): HA 4.278 4.278 4.511 -0.233 RESID 3 (R): H 8.508 8.508 8.675 -0.167 RESID 4 (G): H 8.473 8.473 8.552 -0.079 RESID 5 (W): HA 4.583 4.583 4.862 -0.279 RESID 5 (W): H 8.035 8.035 8.980 -0.945 RESID 6 (K): HA 4.352 4.352 4.414 -0.062 RESID 6 (K): H 8.112 8.112 8.058 0.054 RESID 7 (R): HA 4.287 4.287 4.233 0.054 RESID 7 (R): H 8.224 8.224 8.685 -0.461 RESID 8 (K): HA 4.114 4.114 4.241 -0.127 RESID 8 (K): H 8.035 8.035 8.362 -0.327 RESID 9 (C): HA 4.515 4.515 4.297 0.218 RESID 9 (C): H 8.208 8.208 8.144 0.064 RESID 11 (L): HA 4.249 4.249 4.448 -0.199 RESID 11 (L): H 8.111 8.111 6.790 1.321 RESID 12 (F): HA 4.599 4.599 4.222 0.377 RESID 12 (F): H 8.136 8.136 7.718 0.418 RESID 13 (G): H 8.295 8.295 7.955 0.340 RESID 14 (K): HA 4.355 4.355 3.941 0.414 RESID 14 (K): H 8.181 8.181 7.616 0.565 RESID 15 (G): H 8.472 8.472 8.624 -0.152 N HA C CA CB H RESID 3 (R): ----- -0.233 ----- ----- ----- -0.167 RESID 4 (G): ----- ----- ----- ----- ----- -0.079 RESID 5 (W): ----- -0.279 ----- ----- ----- -0.945 RESID 6 (K): ----- -0.062 ----- ----- ----- 0.054 RESID 7 (R): ----- 0.054 ----- ----- ----- -0.461 RESID 8 (K): ----- -0.127 ----- ----- ----- -0.327 RESID 9 (C): ----- 0.218 ----- ----- ----- 0.064 RESID 11 (L): ----- -0.199 ----- ----- ----- 1.321 RESID 12 (F): ----- 0.377 ----- ----- ----- 0.418 RESID 13 (G): ----- ----- ----- ----- ----- 0.340 RESID 14 (K): ----- 0.414 ----- ----- ----- 0.565 RESID 15 (G): ----- ----- ----- ----- ----- -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: 0.209 ppm Count: 16 Average Difference: 0.039 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.732 ppm Count: 13 Average Difference: -0.189 +/- 0.736 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.490 -0.097 RESID 2 (A): H 8.647 8.647 6.482 2.165 RESID 3 (R): HA 4.278 4.278 4.535 -0.257 RESID 3 (R): H 8.508 8.508 8.557 -0.049 RESID 4 (G): H 8.473 8.473 8.570 -0.097 RESID 5 (W): HA 4.583 4.583 4.876 -0.293 RESID 5 (W): H 8.035 8.035 8.954 -0.919 RESID 6 (K): HA 4.352 4.352 4.415 -0.063 RESID 6 (K): H 8.112 8.112 7.984 0.128 RESID 7 (R): HA 4.287 4.287 4.218 0.069 RESID 7 (R): H 8.224 8.224 8.549 -0.325 RESID 8 (K): HA 4.114 4.114 4.230 -0.116 RESID 8 (K): H 8.035 8.035 8.397 -0.362 RESID 9 (C): HA 4.515 4.515 4.292 0.223 RESID 9 (C): H 8.208 8.208 8.074 0.134 RESID 11 (L): HA 4.249 4.249 4.455 -0.205 RESID 11 (L): H 8.111 8.111 6.792 1.319 RESID 12 (F): HA 4.599 4.599 4.215 0.384 RESID 12 (F): H 8.136 8.136 7.696 0.440 RESID 13 (G): H 8.295 8.295 8.028 0.267 RESID 14 (K): HA 4.355 4.355 3.934 0.421 RESID 14 (K): H 8.181 8.181 7.640 0.541 RESID 15 (G): H 8.472 8.472 8.498 -0.026 N HA C CA CB H RESID 3 (R): ----- -0.257 ----- ----- ----- -0.049 RESID 4 (G): ----- ----- ----- ----- ----- -0.097 RESID 5 (W): ----- -0.293 ----- ----- ----- -0.919 RESID 6 (K): ----- -0.063 ----- ----- ----- 0.128 RESID 7 (R): ----- 0.069 ----- ----- ----- -0.325 RESID 8 (K): ----- -0.116 ----- ----- ----- -0.362 RESID 9 (C): ----- 0.223 ----- ----- ----- 0.134 RESID 11 (L): ----- -0.205 ----- ----- ----- 1.319 RESID 12 (F): ----- 0.384 ----- ----- ----- 0.440 RESID 13 (G): ----- ----- ----- ----- ----- 0.267 RESID 14 (K): ----- 0.421 ----- ----- ----- 0.541 RESID 15 (G): ----- ----- ----- ----- ----- -0.026 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: 16 Average Difference: 0.057 +/- 0.234 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: 0.790 ppm Count: 13 Average Difference: -0.247 +/- 0.781 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.513 -0.120 RESID 2 (A): H 8.647 8.647 6.616 2.031 RESID 3 (R): HA 4.278 4.278 4.532 -0.254 RESID 3 (R): H 8.508 8.508 8.541 -0.033 RESID 4 (G): H 8.473 8.473 8.580 -0.107 RESID 5 (W): HA 4.583 4.583 4.856 -0.273 RESID 5 (W): H 8.035 8.035 9.013 -0.978 RESID 6 (K): HA 4.352 4.352 4.424 -0.072 RESID 6 (K): H 8.112 8.112 7.942 0.170 RESID 7 (R): HA 4.287 4.287 4.266 0.021 RESID 7 (R): H 8.224 8.224 8.588 -0.364 RESID 8 (K): HA 4.114 4.114 4.212 -0.098 RESID 8 (K): H 8.035 8.035 8.394 -0.359 RESID 9 (C): HA 4.515 4.515 4.367 0.148 RESID 9 (C): H 8.208 8.208 8.107 0.101 RESID 11 (L): HA 4.249 4.249 4.454 -0.205 RESID 11 (L): H 8.111 8.111 6.793 1.318 RESID 12 (F): HA 4.599 4.599 4.215 0.384 RESID 12 (F): H 8.136 8.136 7.698 0.438 RESID 13 (G): H 8.295 8.295 8.276 0.019 RESID 14 (K): HA 4.355 4.355 3.918 0.437 RESID 14 (K): H 8.181 8.181 7.757 0.424 RESID 15 (G): H 8.472 8.472 8.494 -0.022 N HA C CA CB H RESID 3 (R): ----- -0.254 ----- ----- ----- -0.033 RESID 4 (G): ----- ----- ----- ----- ----- -0.107 RESID 5 (W): ----- -0.273 ----- ----- ----- -0.978 RESID 6 (K): ----- -0.072 ----- ----- ----- 0.170 RESID 7 (R): ----- 0.021 ----- ----- ----- -0.364 RESID 8 (K): ----- -0.098 ----- ----- ----- -0.359 RESID 9 (C): ----- 0.148 ----- ----- ----- 0.101 RESID 11 (L): ----- -0.205 ----- ----- ----- 1.318 RESID 12 (F): ----- 0.384 ----- ----- ----- 0.438 RESID 13 (G): ----- ----- ----- ----- ----- 0.019 RESID 14 (K): ----- 0.437 ----- ----- ----- 0.424 RESID 15 (G): ----- ----- ----- ----- ----- -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: 0.216 ppm Count: 16 Average Difference: 0.025 +/- 0.221 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: 0.760 ppm Count: 13 Average Difference: -0.203 +/- 0.762 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.507 -0.114 RESID 2 (A): H 8.647 8.647 6.627 2.020 RESID 3 (R): HA 4.278 4.278 4.550 -0.272 RESID 3 (R): H 8.508 8.508 8.553 -0.045 RESID 4 (G): H 8.473 8.473 8.682 -0.209 RESID 5 (W): HA 4.583 4.583 4.877 -0.294 RESID 5 (W): H 8.035 8.035 8.962 -0.927 RESID 6 (K): HA 4.352 4.352 4.482 -0.130 RESID 6 (K): H 8.112 8.112 7.898 0.214 RESID 7 (R): HA 4.287 4.287 4.284 0.003 RESID 7 (R): H 8.224 8.224 8.595 -0.371 RESID 8 (K): HA 4.114 4.114 4.230 -0.116 RESID 8 (K): H 8.035 8.035 8.392 -0.357 RESID 9 (C): HA 4.515 4.515 4.402 0.113 RESID 9 (C): H 8.208 8.208 7.934 0.274 RESID 11 (L): HA 4.249 4.249 4.433 -0.184 RESID 11 (L): H 8.111 8.111 6.845 1.266 RESID 12 (F): HA 4.599 4.599 4.247 0.352 RESID 12 (F): H 8.136 8.136 7.762 0.374 RESID 13 (G): H 8.295 8.295 7.901 0.394 RESID 14 (K): HA 4.355 4.355 3.966 0.389 RESID 14 (K): H 8.181 8.181 7.694 0.487 RESID 15 (G): H 8.472 8.472 8.608 -0.136 N HA C CA CB H RESID 3 (R): ----- -0.272 ----- ----- ----- -0.045 RESID 4 (G): ----- ----- ----- ----- ----- -0.209 RESID 5 (W): ----- -0.294 ----- ----- ----- -0.927 RESID 6 (K): ----- -0.130 ----- ----- ----- 0.214 RESID 7 (R): ----- 0.003 ----- ----- ----- -0.371 RESID 8 (K): ----- -0.116 ----- ----- ----- -0.357 RESID 9 (C): ----- 0.113 ----- ----- ----- 0.274 RESID 11 (L): ----- -0.184 ----- ----- ----- 1.266 RESID 12 (F): ----- 0.352 ----- ----- ----- 0.374 RESID 13 (G): ----- ----- ----- ----- ----- 0.394 RESID 14 (K): ----- 0.389 ----- ----- ----- 0.487 RESID 15 (G): ----- ----- ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 16 Average Difference: 0.057 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.761 ppm Count: 13 Average Difference: -0.230 +/- 0.755 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.500 -0.107 RESID 2 (A): H 8.647 8.647 6.580 2.067 RESID 3 (R): HA 4.278 4.278 4.529 -0.251 RESID 3 (R): H 8.508 8.508 8.678 -0.170 RESID 4 (G): H 8.473 8.473 8.562 -0.089 RESID 5 (W): HA 4.583 4.583 4.866 -0.283 RESID 5 (W): H 8.035 8.035 8.968 -0.933 RESID 6 (K): HA 4.352 4.352 4.415 -0.063 RESID 6 (K): H 8.112 8.112 7.967 0.145 RESID 7 (R): HA 4.287 4.287 4.211 0.076 RESID 7 (R): H 8.224 8.224 8.495 -0.271 RESID 8 (K): HA 4.114 4.114 4.199 -0.085 RESID 8 (K): H 8.035 8.035 8.367 -0.332 RESID 9 (C): HA 4.515 4.515 4.298 0.217 RESID 9 (C): H 8.208 8.208 8.106 0.102 RESID 11 (L): HA 4.249 4.249 4.453 -0.204 RESID 11 (L): H 8.111 8.111 6.790 1.321 RESID 12 (F): HA 4.599 4.599 4.215 0.384 RESID 12 (F): H 8.136 8.136 7.703 0.433 RESID 13 (G): H 8.295 8.295 8.012 0.283 RESID 14 (K): HA 4.355 4.355 3.969 0.386 RESID 14 (K): H 8.181 8.181 7.602 0.579 RESID 15 (G): H 8.472 8.472 8.545 -0.073 N HA C CA CB H RESID 3 (R): ----- -0.251 ----- ----- ----- -0.170 RESID 4 (G): ----- ----- ----- ----- ----- -0.089 RESID 5 (W): ----- -0.283 ----- ----- ----- -0.933 RESID 6 (K): ----- -0.063 ----- ----- ----- 0.145 RESID 7 (R): ----- 0.076 ----- ----- ----- -0.271 RESID 8 (K): ----- -0.085 ----- ----- ----- -0.332 RESID 9 (C): ----- 0.217 ----- ----- ----- 0.102 RESID 11 (L): ----- -0.204 ----- ----- ----- 1.321 RESID 12 (F): ----- 0.384 ----- ----- ----- 0.433 RESID 13 (G): ----- ----- ----- ----- ----- 0.283 RESID 14 (K): ----- 0.386 ----- ----- ----- 0.579 RESID 15 (G): ----- ----- ----- ----- ----- -0.073 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: 16 Average Difference: 0.059 +/- 0.225 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: 0.772 ppm Count: 13 Average Difference: -0.236 +/- 0.765 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.475 -0.082 RESID 2 (A): H 8.647 8.647 6.655 1.992 RESID 3 (R): HA 4.278 4.278 4.529 -0.251 RESID 3 (R): H 8.508 8.508 8.532 -0.024 RESID 4 (G): H 8.473 8.473 8.585 -0.112 RESID 5 (W): HA 4.583 4.583 4.858 -0.275 RESID 5 (W): H 8.035 8.035 9.014 -0.979 RESID 6 (K): HA 4.352 4.352 4.373 -0.021 RESID 6 (K): H 8.112 8.112 7.956 0.156 RESID 7 (R): HA 4.287 4.287 4.209 0.078 RESID 7 (R): H 8.224 8.224 8.538 -0.314 RESID 8 (K): HA 4.114 4.114 4.233 -0.119 RESID 8 (K): H 8.035 8.035 8.384 -0.349 RESID 9 (C): HA 4.515 4.515 4.292 0.223 RESID 9 (C): H 8.208 8.208 8.070 0.138 RESID 11 (L): HA 4.249 4.249 4.448 -0.199 RESID 11 (L): H 8.111 8.111 6.792 1.319 RESID 12 (F): HA 4.599 4.599 4.225 0.374 RESID 12 (F): H 8.136 8.136 7.721 0.415 RESID 13 (G): H 8.295 8.295 7.967 0.328 RESID 14 (K): HA 4.355 4.355 3.928 0.427 RESID 14 (K): H 8.181 8.181 7.592 0.589 RESID 15 (G): H 8.472 8.472 8.734 -0.262 N HA C CA CB H RESID 3 (R): ----- -0.251 ----- ----- ----- -0.024 RESID 4 (G): ----- ----- ----- ----- ----- -0.112 RESID 5 (W): ----- -0.275 ----- ----- ----- -0.979 RESID 6 (K): ----- -0.021 ----- ----- ----- 0.156 RESID 7 (R): ----- 0.078 ----- ----- ----- -0.314 RESID 8 (K): ----- -0.119 ----- ----- ----- -0.349 RESID 9 (C): ----- 0.223 ----- ----- ----- 0.138 RESID 11 (L): ----- -0.199 ----- ----- ----- 1.319 RESID 12 (F): ----- 0.374 ----- ----- ----- 0.415 RESID 13 (G): ----- ----- ----- ----- ----- 0.328 RESID 14 (K): ----- 0.427 ----- ----- ----- 0.589 RESID 15 (G): ----- ----- ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 16 Average Difference: 0.014 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.767 ppm Count: 13 Average Difference: -0.223 +/- 0.763 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.474 -0.081 RESID 2 (A): H 8.647 8.647 6.683 1.964 RESID 3 (R): HA 4.278 4.278 4.550 -0.272 RESID 3 (R): H 8.508 8.508 8.598 -0.090 RESID 4 (G): H 8.473 8.473 8.637 -0.164 RESID 5 (W): HA 4.583 4.583 4.874 -0.291 RESID 5 (W): H 8.035 8.035 8.965 -0.930 RESID 6 (K): HA 4.352 4.352 4.476 -0.124 RESID 6 (K): H 8.112 8.112 7.924 0.188 RESID 7 (R): HA 4.287 4.287 4.252 0.035 RESID 7 (R): H 8.224 8.224 8.613 -0.389 RESID 8 (K): HA 4.114 4.114 4.245 -0.131 RESID 8 (K): H 8.035 8.035 8.386 -0.351 RESID 9 (C): HA 4.515 4.515 4.390 0.125 RESID 9 (C): H 8.208 8.208 7.960 0.248 RESID 11 (L): HA 4.249 4.249 4.437 -0.188 RESID 11 (L): H 8.111 8.111 6.882 1.229 RESID 12 (F): HA 4.599 4.599 4.262 0.337 RESID 12 (F): H 8.136 8.136 7.739 0.397 RESID 13 (G): H 8.295 8.295 8.025 0.270 RESID 14 (K): HA 4.355 4.355 3.890 0.465 RESID 14 (K): H 8.181 8.181 7.706 0.475 RESID 15 (G): H 8.472 8.472 8.437 0.035 N HA C CA CB H RESID 3 (R): ----- -0.272 ----- ----- ----- -0.090 RESID 4 (G): ----- ----- ----- ----- ----- -0.164 RESID 5 (W): ----- -0.291 ----- ----- ----- -0.930 RESID 6 (K): ----- -0.124 ----- ----- ----- 0.188 RESID 7 (R): ----- 0.035 ----- ----- ----- -0.389 RESID 8 (K): ----- -0.131 ----- ----- ----- -0.351 RESID 9 (C): ----- 0.125 ----- ----- ----- 0.248 RESID 11 (L): ----- -0.188 ----- ----- ----- 1.229 RESID 12 (F): ----- 0.337 ----- ----- ----- 0.397 RESID 13 (G): ----- ----- ----- ----- ----- 0.270 RESID 14 (K): ----- 0.465 ----- ----- ----- 0.475 RESID 15 (G): ----- ----- ----- ----- ----- 0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 16 Average Difference: 0.017 +/- 0.228 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: 0.739 ppm Count: 13 Average Difference: -0.222 +/- 0.734 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.448 -0.055 RESID 2 (A): H 8.647 8.647 6.970 1.677 RESID 3 (R): HA 4.278 4.278 4.513 -0.235 RESID 3 (R): H 8.508 8.508 8.679 -0.171 RESID 4 (G): H 8.473 8.473 8.682 -0.209 RESID 5 (W): HA 4.583 4.583 4.909 -0.326 RESID 5 (W): H 8.035 8.035 8.825 -0.790 RESID 6 (K): HA 4.352 4.352 4.496 -0.144 RESID 6 (K): H 8.112 8.112 7.943 0.169 RESID 7 (R): HA 4.287 4.287 4.351 -0.064 RESID 7 (R): H 8.224 8.224 8.657 -0.433 RESID 8 (K): HA 4.114 4.114 4.243 -0.129 RESID 8 (K): H 8.035 8.035 8.378 -0.343 RESID 9 (C): HA 4.515 4.515 4.345 0.170 RESID 9 (C): H 8.208 8.208 7.889 0.319 RESID 11 (L): HA 4.249 4.249 4.449 -0.200 RESID 11 (L): H 8.111 8.111 6.810 1.301 RESID 12 (F): HA 4.599 4.599 4.263 0.336 RESID 12 (F): H 8.136 8.136 7.795 0.341 RESID 13 (G): H 8.295 8.295 8.059 0.236 RESID 14 (K): HA 4.355 4.355 3.893 0.462 RESID 14 (K): H 8.181 8.181 7.510 0.671 RESID 15 (G): H 8.472 8.472 8.562 -0.090 N HA C CA CB H RESID 3 (R): ----- -0.235 ----- ----- ----- -0.171 RESID 4 (G): ----- ----- ----- ----- ----- -0.209 RESID 5 (W): ----- -0.326 ----- ----- ----- -0.790 RESID 6 (K): ----- -0.144 ----- ----- ----- 0.169 RESID 7 (R): ----- -0.064 ----- ----- ----- -0.433 RESID 8 (K): ----- -0.129 ----- ----- ----- -0.343 RESID 9 (C): ----- 0.170 ----- ----- ----- 0.319 RESID 11 (L): ----- -0.200 ----- ----- ----- 1.301 RESID 12 (F): ----- 0.336 ----- ----- ----- 0.341 RESID 13 (G): ----- ----- ----- ----- ----- 0.236 RESID 14 (K): ----- 0.462 ----- ----- ----- 0.671 RESID 15 (G): ----- ----- ----- ----- ----- -0.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 16 Average Difference: 0.030 +/- 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: 0.694 ppm Count: 13 Average Difference: -0.206 +/- 0.690 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.459 -0.066 RESID 2 (A): H 8.647 8.647 6.653 1.994 RESID 3 (R): HA 4.278 4.278 4.569 -0.291 RESID 3 (R): H 8.508 8.508 8.637 -0.129 RESID 4 (G): H 8.473 8.473 8.641 -0.168 RESID 5 (W): HA 4.583 4.583 4.861 -0.278 RESID 5 (W): H 8.035 8.035 8.986 -0.951 RESID 6 (K): HA 4.352 4.352 4.394 -0.042 RESID 6 (K): H 8.112 8.112 7.982 0.130 RESID 7 (R): HA 4.287 4.287 4.202 0.085 RESID 7 (R): H 8.224 8.224 8.497 -0.273 RESID 8 (K): HA 4.114 4.114 4.199 -0.085 RESID 8 (K): H 8.035 8.035 8.366 -0.331 RESID 9 (C): HA 4.515 4.515 4.297 0.218 RESID 9 (C): H 8.208 8.208 8.105 0.103 RESID 11 (L): HA 4.249 4.249 4.453 -0.204 RESID 11 (L): H 8.111 8.111 6.790 1.321 RESID 12 (F): HA 4.599 4.599 4.212 0.387 RESID 12 (F): H 8.136 8.136 7.692 0.444 RESID 13 (G): H 8.295 8.295 8.106 0.189 RESID 14 (K): HA 4.355 4.355 3.927 0.428 RESID 14 (K): H 8.181 8.181 7.628 0.553 RESID 15 (G): H 8.472 8.472 8.537 -0.065 N HA C CA CB H RESID 3 (R): ----- -0.291 ----- ----- ----- -0.129 RESID 4 (G): ----- ----- ----- ----- ----- -0.168 RESID 5 (W): ----- -0.278 ----- ----- ----- -0.951 RESID 6 (K): ----- -0.042 ----- ----- ----- 0.130 RESID 7 (R): ----- 0.085 ----- ----- ----- -0.273 RESID 8 (K): ----- -0.085 ----- ----- ----- -0.331 RESID 9 (C): ----- 0.218 ----- ----- ----- 0.103 RESID 11 (L): ----- -0.204 ----- ----- ----- 1.321 RESID 12 (F): ----- 0.387 ----- ----- ----- 0.444 RESID 13 (G): ----- ----- ----- ----- ----- 0.189 RESID 14 (K): ----- 0.428 ----- ----- ----- 0.553 RESID 15 (G): ----- ----- ----- ----- ----- -0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 16 Average Difference: 0.035 +/- 0.235 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: 0.756 ppm Count: 13 Average Difference: -0.217 +/- 0.754 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.534 -0.141 RESID 2 (A): H 8.647 8.647 6.496 2.151 RESID 3 (R): HA 4.278 4.278 4.505 -0.227 RESID 3 (R): H 8.508 8.508 8.573 -0.065 RESID 4 (G): H 8.473 8.473 8.546 -0.073 RESID 5 (W): HA 4.583 4.583 4.853 -0.270 RESID 5 (W): H 8.035 8.035 9.004 -0.969 RESID 6 (K): HA 4.352 4.352 4.433 -0.081 RESID 6 (K): H 8.112 8.112 7.983 0.129 RESID 7 (R): HA 4.287 4.287 4.317 -0.030 RESID 7 (R): H 8.224 8.224 8.554 -0.330 RESID 8 (K): HA 4.114 4.114 4.222 -0.108 RESID 8 (K): H 8.035 8.035 8.330 -0.295 RESID 9 (C): HA 4.515 4.515 4.338 0.177 RESID 9 (C): H 8.208 8.208 8.155 0.053 RESID 11 (L): HA 4.249 4.249 4.447 -0.198 RESID 11 (L): H 8.111 8.111 6.788 1.323 RESID 12 (F): HA 4.599 4.599 4.217 0.382 RESID 12 (F): H 8.136 8.136 7.714 0.422 RESID 13 (G): H 8.295 8.295 7.926 0.369 RESID 14 (K): HA 4.355 4.355 3.928 0.427 RESID 14 (K): H 8.181 8.181 7.597 0.584 RESID 15 (G): H 8.472 8.472 8.721 -0.249 N HA C CA CB H RESID 3 (R): ----- -0.227 ----- ----- ----- -0.065 RESID 4 (G): ----- ----- ----- ----- ----- -0.073 RESID 5 (W): ----- -0.270 ----- ----- ----- -0.969 RESID 6 (K): ----- -0.081 ----- ----- ----- 0.129 RESID 7 (R): ----- -0.030 ----- ----- ----- -0.330 RESID 8 (K): ----- -0.108 ----- ----- ----- -0.295 RESID 9 (C): ----- 0.177 ----- ----- ----- 0.053 RESID 11 (L): ----- -0.198 ----- ----- ----- 1.323 RESID 12 (F): ----- 0.382 ----- ----- ----- 0.422 RESID 13 (G): ----- ----- ----- ----- ----- 0.369 RESID 14 (K): ----- 0.427 ----- ----- ----- 0.584 RESID 15 (G): ----- ----- ----- ----- ----- -0.249 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: 16 Average Difference: 0.027 +/- 0.216 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: 0.797 ppm Count: 13 Average Difference: -0.235 +/- 0.793 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.393 4.393 4.364 0.029 RESID 2 (A): H 8.647 8.647 6.836 1.811 RESID 3 (R): HA 4.278 4.278 4.501 -0.223 RESID 3 (R): H 8.508 8.508 8.644 -0.136 RESID 4 (G): H 8.473 8.473 8.651 -0.178 RESID 5 (W): HA 4.583 4.583 4.902 -0.319 RESID 5 (W): H 8.035 8.035 8.917 -0.882 RESID 6 (K): HA 4.352 4.352 4.480 -0.128 RESID 6 (K): H 8.112 8.112 8.046 0.066 RESID 7 (R): HA 4.287 4.287 4.154 0.133 RESID 7 (R): H 8.224 8.224 8.581 -0.357 RESID 8 (K): HA 4.114 4.114 4.232 -0.118 RESID 8 (K): H 8.035 8.035 8.362 -0.327 RESID 9 (C): HA 4.515 4.515 4.290 0.225 RESID 9 (C): H 8.208 8.208 8.112 0.096 RESID 11 (L): HA 4.249 4.249 4.452 -0.203 RESID 11 (L): H 8.111 8.111 6.797 1.314 RESID 12 (F): HA 4.599 4.599 4.209 0.390 RESID 12 (F): H 8.136 8.136 7.690 0.446 RESID 13 (G): H 8.295 8.295 8.196 0.099 RESID 14 (K): HA 4.355 4.355 3.989 0.366 RESID 14 (K): H 8.181 8.181 7.510 0.671 RESID 15 (G): H 8.472 8.472 8.362 0.110 N HA C CA CB H RESID 3 (R): ----- -0.223 ----- ----- ----- -0.136 RESID 4 (G): ----- ----- ----- ----- ----- -0.178 RESID 5 (W): ----- -0.319 ----- ----- ----- -0.882 RESID 6 (K): ----- -0.128 ----- ----- ----- 0.066 RESID 7 (R): ----- 0.133 ----- ----- ----- -0.357 RESID 8 (K): ----- -0.118 ----- ----- ----- -0.327 RESID 9 (C): ----- 0.225 ----- ----- ----- 0.096 RESID 11 (L): ----- -0.203 ----- ----- ----- 1.314 RESID 12 (F): ----- 0.390 ----- ----- ----- 0.446 RESID 13 (G): ----- ----- ----- ----- ----- 0.099 RESID 14 (K): ----- 0.366 ----- ----- ----- 0.671 RESID 15 (G): ----- ----- ----- ----- ----- 0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 16 Average Difference: 0.074 +/- 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: 0.721 ppm Count: 13 Average Difference: -0.210 +/- 0.718 ppm