For BMRB entry 25749: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.092 0.184 RESID 3 (A): H 8.343 8.343 8.698 -0.355 RESID 4 (R): HA 4.263 4.263 4.088 0.175 RESID 4 (R): H 8.243 8.243 8.351 -0.108 RESID 5 (G): H 8.369 8.369 7.883 0.486 RESID 6 (W): HA 4.618 4.618 4.687 -0.069 RESID 6 (W): H 7.941 7.941 7.579 0.362 RESID 7 (K): HA 4.160 4.160 3.945 0.215 RESID 7 (K): H 8.024 8.024 7.835 0.189 RESID 8 (R): HA 4.129 4.129 4.402 -0.273 RESID 8 (R): H 8.072 8.072 7.706 0.366 RESID 9 (K): HA 4.268 4.268 4.475 -0.207 RESID 9 (K): H 8.406 8.406 8.329 0.077 RESID 10 (C): HA 4.783 4.783 4.559 0.224 RESID 10 (C): H 8.344 8.344 8.277 0.067 RESID 12 (L): HA 4.247 4.247 4.540 -0.293 RESID 12 (L): H 8.171 8.171 7.698 0.473 RESID 13 (F): HA 4.610 4.610 4.996 -0.386 RESID 13 (F): H 8.170 8.170 8.510 -0.340 RESID 14 (G): H 8.301 8.301 8.415 -0.114 RESID 15 (K): HA 4.375 4.375 4.431 -0.056 RESID 15 (K): H 8.187 8.187 7.868 0.319 RESID 16 (G): H 8.487 8.487 8.473 0.014 N HA C CA CB H RESID 4 (R): ----- 0.175 ----- ----- ----- -0.108 RESID 5 (G): ----- ----- ----- ----- ----- 0.486 RESID 6 (W): ----- -0.069 ----- ----- ----- 0.362 RESID 7 (K): ----- 0.215 ----- ----- ----- 0.189 RESID 8 (R): ----- -0.273 ----- ----- ----- 0.366 RESID 9 (K): ----- -0.207 ----- ----- ----- 0.077 RESID 10 (C): ----- 0.224 ----- ----- ----- 0.067 RESID 12 (L): ----- -0.293 ----- ----- ----- 0.473 RESID 13 (F): ----- -0.386 ----- ----- ----- -0.340 RESID 14 (G): ----- ----- ----- ----- ----- -0.114 RESID 15 (K): ----- -0.056 ----- ----- ----- 0.319 RESID 16 (G): ----- ----- ----- ----- ----- 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: 0.250 ppm Count: 16 Average Difference: 0.134 +/- 0.218 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: 0.296 ppm Count: 13 Average Difference: -0.110 +/- 0.286 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.125 0.151 RESID 3 (A): H 8.343 8.343 8.730 -0.388 RESID 4 (R): HA 4.263 4.263 4.278 -0.015 RESID 4 (R): H 8.243 8.243 8.422 -0.179 RESID 5 (G): H 8.369 8.369 7.773 0.596 RESID 6 (W): HA 4.618 4.618 4.770 -0.152 RESID 6 (W): H 7.941 7.941 7.980 -0.039 RESID 7 (K): HA 4.160 4.160 3.902 0.258 RESID 7 (K): H 8.024 8.024 7.372 0.652 RESID 8 (R): HA 4.129 4.129 4.373 -0.244 RESID 8 (R): H 8.072 8.072 7.560 0.512 RESID 9 (K): HA 4.268 4.268 4.505 -0.237 RESID 9 (K): H 8.406 8.406 8.391 0.015 RESID 10 (C): HA 4.783 4.783 4.629 0.154 RESID 10 (C): H 8.344 8.344 8.178 0.166 RESID 12 (L): HA 4.247 4.247 4.450 -0.203 RESID 12 (L): H 8.171 8.171 7.526 0.645 RESID 13 (F): HA 4.610 4.610 4.989 -0.379 RESID 13 (F): H 8.170 8.170 8.475 -0.305 RESID 14 (G): H 8.301 8.301 8.429 -0.128 RESID 15 (K): HA 4.375 4.375 4.431 -0.056 RESID 15 (K): H 8.187 8.187 7.870 0.317 RESID 16 (G): H 8.487 8.487 8.471 0.016 N HA C CA CB H RESID 4 (R): ----- -0.015 ----- ----- ----- -0.179 RESID 5 (G): ----- ----- ----- ----- ----- 0.596 RESID 6 (W): ----- -0.152 ----- ----- ----- -0.039 RESID 7 (K): ----- 0.258 ----- ----- ----- 0.652 RESID 8 (R): ----- -0.244 ----- ----- ----- 0.512 RESID 9 (K): ----- -0.237 ----- ----- ----- 0.015 RESID 10 (C): ----- 0.154 ----- ----- ----- 0.166 RESID 12 (L): ----- -0.203 ----- ----- ----- 0.645 RESID 13 (F): ----- -0.379 ----- ----- ----- -0.305 RESID 14 (G): ----- ----- ----- ----- ----- -0.128 RESID 15 (K): ----- -0.056 ----- ----- ----- 0.317 RESID 16 (G): ----- ----- ----- ----- ----- 0.016 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: 0.143 +/- 0.189 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: 13 Average Difference: -0.145 +/- 0.366 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.128 0.148 RESID 3 (A): H 8.343 8.343 8.752 -0.409 RESID 4 (R): HA 4.263 4.263 4.417 -0.154 RESID 4 (R): H 8.243 8.243 8.280 -0.037 RESID 5 (G): H 8.369 8.369 8.120 0.249 RESID 6 (W): HA 4.618 4.618 4.817 -0.199 RESID 6 (W): H 7.941 7.941 7.568 0.373 RESID 7 (K): HA 4.160 4.160 3.908 0.252 RESID 7 (K): H 8.024 8.024 7.536 0.488 RESID 8 (R): HA 4.129 4.129 4.448 -0.319 RESID 8 (R): H 8.072 8.072 7.607 0.465 RESID 9 (K): HA 4.268 4.268 4.557 -0.289 RESID 9 (K): H 8.406 8.406 8.313 0.093 RESID 10 (C): HA 4.783 4.783 4.380 0.403 RESID 10 (C): H 8.344 8.344 8.127 0.217 RESID 12 (L): HA 4.247 4.247 4.588 -0.341 RESID 12 (L): H 8.171 8.171 7.971 0.200 RESID 13 (F): HA 4.610 4.610 5.002 -0.392 RESID 13 (F): H 8.170 8.170 8.469 -0.299 RESID 14 (G): H 8.301 8.301 8.446 -0.145 RESID 15 (K): HA 4.375 4.375 4.445 -0.070 RESID 15 (K): H 8.187 8.187 7.838 0.349 RESID 16 (G): H 8.487 8.487 8.469 0.018 N HA C CA CB H RESID 4 (R): ----- -0.154 ----- ----- ----- -0.037 RESID 5 (G): ----- ----- ----- ----- ----- 0.249 RESID 6 (W): ----- -0.199 ----- ----- ----- 0.373 RESID 7 (K): ----- 0.252 ----- ----- ----- 0.488 RESID 8 (R): ----- -0.319 ----- ----- ----- 0.465 RESID 9 (K): ----- -0.289 ----- ----- ----- 0.093 RESID 10 (C): ----- 0.403 ----- ----- ----- 0.217 RESID 12 (L): ----- -0.341 ----- ----- ----- 0.200 RESID 13 (F): ----- -0.392 ----- ----- ----- -0.299 RESID 14 (G): ----- ----- ----- ----- ----- -0.145 RESID 15 (K): ----- -0.070 ----- ----- ----- 0.349 RESID 16 (G): ----- ----- ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 16 Average Difference: 0.154 +/- 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: 0.298 ppm Count: 13 Average Difference: -0.120 +/- 0.284 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.161 0.115 RESID 3 (A): H 8.343 8.343 8.637 -0.294 RESID 4 (R): HA 4.263 4.263 4.107 0.156 RESID 4 (R): H 8.243 8.243 8.445 -0.202 RESID 5 (G): H 8.369 8.369 7.949 0.420 RESID 6 (W): HA 4.618 4.618 4.686 -0.068 RESID 6 (W): H 7.941 7.941 7.530 0.411 RESID 7 (K): HA 4.160 4.160 3.971 0.189 RESID 7 (K): H 8.024 8.024 7.848 0.176 RESID 8 (R): HA 4.129 4.129 4.426 -0.297 RESID 8 (R): H 8.072 8.072 7.633 0.439 RESID 9 (K): HA 4.268 4.268 4.531 -0.263 RESID 9 (K): H 8.406 8.406 8.280 0.126 RESID 10 (C): HA 4.783 4.783 4.562 0.221 RESID 10 (C): H 8.344 8.344 8.180 0.164 RESID 12 (L): HA 4.247 4.247 4.496 -0.249 RESID 12 (L): H 8.171 8.171 7.579 0.592 RESID 13 (F): HA 4.610 4.610 4.988 -0.378 RESID 13 (F): H 8.170 8.170 8.464 -0.294 RESID 14 (G): H 8.301 8.301 8.557 -0.256 RESID 15 (K): HA 4.375 4.375 4.282 0.093 RESID 15 (K): H 8.187 8.187 8.074 0.113 RESID 16 (G): H 8.487 8.487 8.301 0.186 N HA C CA CB H RESID 4 (R): ----- 0.156 ----- ----- ----- -0.202 RESID 5 (G): ----- ----- ----- ----- ----- 0.420 RESID 6 (W): ----- -0.068 ----- ----- ----- 0.411 RESID 7 (K): ----- 0.189 ----- ----- ----- 0.176 RESID 8 (R): ----- -0.297 ----- ----- ----- 0.439 RESID 9 (K): ----- -0.263 ----- ----- ----- 0.126 RESID 10 (C): ----- 0.221 ----- ----- ----- 0.164 RESID 12 (L): ----- -0.249 ----- ----- ----- 0.592 RESID 13 (F): ----- -0.378 ----- ----- ----- -0.294 RESID 14 (G): ----- ----- ----- ----- ----- -0.256 RESID 15 (K): ----- 0.093 ----- ----- ----- 0.113 RESID 16 (G): ----- ----- ----- ----- ----- 0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 16 Average Difference: 0.132 +/- 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: 0.315 ppm Count: 13 Average Difference: -0.122 +/- 0.302 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.100 0.176 RESID 3 (A): H 8.343 8.343 8.563 -0.220 RESID 4 (R): HA 4.263 4.263 4.119 0.144 RESID 4 (R): H 8.243 8.243 8.561 -0.318 RESID 5 (G): H 8.369 8.369 8.207 0.162 RESID 6 (W): HA 4.618 4.618 4.709 -0.091 RESID 6 (W): H 7.941 7.941 7.780 0.161 RESID 7 (K): HA 4.160 4.160 3.909 0.251 RESID 7 (K): H 8.024 8.024 7.775 0.249 RESID 8 (R): HA 4.129 4.129 4.110 0.019 RESID 8 (R): H 8.072 8.072 8.397 -0.325 RESID 9 (K): HA 4.268 4.268 4.196 0.072 RESID 9 (K): H 8.406 8.406 7.769 0.637 RESID 10 (C): HA 4.783 4.783 4.628 0.155 RESID 10 (C): H 8.344 8.344 8.337 0.007 RESID 12 (L): HA 4.247 4.247 4.540 -0.293 RESID 12 (L): H 8.171 8.171 8.122 0.049 RESID 13 (F): HA 4.610 4.610 5.091 -0.481 RESID 13 (F): H 8.170 8.170 8.282 -0.112 RESID 14 (G): H 8.301 8.301 8.505 -0.204 RESID 15 (K): HA 4.375 4.375 4.673 -0.298 RESID 15 (K): H 8.187 8.187 8.325 -0.138 RESID 16 (G): H 8.487 8.487 8.340 0.147 N HA C CA CB H RESID 4 (R): ----- 0.144 ----- ----- ----- -0.318 RESID 5 (G): ----- ----- ----- ----- ----- 0.162 RESID 6 (W): ----- -0.091 ----- ----- ----- 0.161 RESID 7 (K): ----- 0.251 ----- ----- ----- 0.249 RESID 8 (R): ----- 0.019 ----- ----- ----- -0.325 RESID 9 (K): ----- 0.072 ----- ----- ----- 0.637 RESID 10 (C): ----- 0.155 ----- ----- ----- 0.007 RESID 12 (L): ----- -0.293 ----- ----- ----- 0.049 RESID 13 (F): ----- -0.481 ----- ----- ----- -0.112 RESID 14 (G): ----- ----- ----- ----- ----- -0.204 RESID 15 (K): ----- -0.298 ----- ----- ----- -0.138 RESID 16 (G): ----- ----- ----- ----- ----- 0.147 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: 0.073 +/- 0.204 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: 0.259 ppm Count: 13 Average Difference: -0.007 +/- 0.269 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.059 0.217 RESID 3 (A): H 8.343 8.343 8.669 -0.326 RESID 4 (R): HA 4.263 4.263 4.012 0.251 RESID 4 (R): H 8.243 8.243 8.370 -0.127 RESID 5 (G): H 8.369 8.369 8.036 0.333 RESID 6 (W): HA 4.618 4.618 4.829 -0.211 RESID 6 (W): H 7.941 7.941 7.591 0.350 RESID 7 (K): HA 4.160 4.160 4.144 0.016 RESID 7 (K): H 8.024 8.024 7.562 0.462 RESID 8 (R): HA 4.129 4.129 4.092 0.037 RESID 8 (R): H 8.072 8.072 8.508 -0.436 RESID 9 (K): HA 4.268 4.268 4.285 -0.017 RESID 9 (K): H 8.406 8.406 7.894 0.512 RESID 10 (C): HA 4.783 4.783 4.651 0.132 RESID 10 (C): H 8.344 8.344 8.284 0.060 RESID 12 (L): HA 4.247 4.247 4.387 -0.140 RESID 12 (L): H 8.171 8.171 8.304 -0.133 RESID 13 (F): HA 4.610 4.610 4.986 -0.376 RESID 13 (F): H 8.170 8.170 8.245 -0.075 RESID 14 (G): H 8.301 8.301 8.574 -0.273 RESID 15 (K): HA 4.375 4.375 4.491 -0.116 RESID 15 (K): H 8.187 8.187 8.468 -0.281 RESID 16 (G): H 8.487 8.487 8.080 0.407 N HA C CA CB H RESID 4 (R): ----- 0.251 ----- ----- ----- -0.127 RESID 5 (G): ----- ----- ----- ----- ----- 0.333 RESID 6 (W): ----- -0.211 ----- ----- ----- 0.350 RESID 7 (K): ----- 0.016 ----- ----- ----- 0.462 RESID 8 (R): ----- 0.037 ----- ----- ----- -0.436 RESID 9 (K): ----- -0.017 ----- ----- ----- 0.512 RESID 10 (C): ----- 0.132 ----- ----- ----- 0.060 RESID 12 (L): ----- -0.140 ----- ----- ----- -0.133 RESID 13 (F): ----- -0.376 ----- ----- ----- -0.075 RESID 14 (G): ----- ----- ----- ----- ----- -0.273 RESID 15 (K): ----- -0.116 ----- ----- ----- -0.281 RESID 16 (G): ----- ----- ----- ----- ----- 0.407 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 16 Average Difference: 0.114 +/- 0.207 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: 0.324 ppm Count: 13 Average Difference: -0.036 +/- 0.335 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.182 0.094 RESID 3 (A): H 8.343 8.343 8.431 -0.088 RESID 4 (R): HA 4.263 4.263 4.101 0.162 RESID 4 (R): H 8.243 8.243 8.285 -0.042 RESID 5 (G): H 8.369 8.369 8.223 0.146 RESID 6 (W): HA 4.618 4.618 4.689 -0.071 RESID 6 (W): H 7.941 7.941 7.929 0.012 RESID 7 (K): HA 4.160 4.160 4.103 0.057 RESID 7 (K): H 8.024 8.024 7.945 0.079 RESID 8 (R): HA 4.129 4.129 4.452 -0.323 RESID 8 (R): H 8.072 8.072 7.841 0.231 RESID 9 (K): HA 4.268 4.268 4.601 -0.333 RESID 9 (K): H 8.406 8.406 8.163 0.243 RESID 10 (C): HA 4.783 4.783 4.544 0.239 RESID 10 (C): H 8.344 8.344 8.404 -0.060 RESID 12 (L): HA 4.247 4.247 4.695 -0.448 RESID 12 (L): H 8.171 8.171 7.578 0.593 RESID 13 (F): HA 4.610 4.610 5.004 -0.394 RESID 13 (F): H 8.170 8.170 8.217 -0.047 RESID 14 (G): H 8.301 8.301 8.447 -0.146 RESID 15 (K): HA 4.375 4.375 4.418 -0.043 RESID 15 (K): H 8.187 8.187 7.923 0.264 RESID 16 (G): H 8.487 8.487 8.490 -0.003 N HA C CA CB H RESID 4 (R): ----- 0.162 ----- ----- ----- -0.042 RESID 5 (G): ----- ----- ----- ----- ----- 0.146 RESID 6 (W): ----- -0.071 ----- ----- ----- 0.012 RESID 7 (K): ----- 0.057 ----- ----- ----- 0.079 RESID 8 (R): ----- -0.323 ----- ----- ----- 0.231 RESID 9 (K): ----- -0.333 ----- ----- ----- 0.243 RESID 10 (C): ----- 0.239 ----- ----- ----- -0.060 RESID 12 (L): ----- -0.448 ----- ----- ----- 0.593 RESID 13 (F): ----- -0.394 ----- ----- ----- -0.047 RESID 14 (G): ----- ----- ----- ----- ----- -0.146 RESID 15 (K): ----- -0.043 ----- ----- ----- 0.264 RESID 16 (G): ----- ----- ----- ----- ----- -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: 0.248 ppm Count: 16 Average Difference: 0.147 +/- 0.206 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: 0.215 ppm Count: 13 Average Difference: -0.091 +/- 0.202 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.045 0.231 RESID 3 (A): H 8.343 8.343 8.584 -0.241 RESID 4 (R): HA 4.263 4.263 4.215 0.048 RESID 4 (R): H 8.243 8.243 8.356 -0.113 RESID 5 (G): H 8.369 8.369 8.300 0.069 RESID 6 (W): HA 4.618 4.618 4.703 -0.085 RESID 6 (W): H 7.941 7.941 7.766 0.175 RESID 7 (K): HA 4.160 4.160 4.113 0.047 RESID 7 (K): H 8.024 8.024 7.751 0.273 RESID 8 (R): HA 4.129 4.129 4.455 -0.326 RESID 8 (R): H 8.072 8.072 7.522 0.550 RESID 9 (K): HA 4.268 4.268 4.441 -0.173 RESID 9 (K): H 8.406 8.406 8.209 0.197 RESID 10 (C): HA 4.783 4.783 4.571 0.212 RESID 10 (C): H 8.344 8.344 8.147 0.197 RESID 12 (L): HA 4.247 4.247 4.652 -0.405 RESID 12 (L): H 8.171 8.171 8.056 0.115 RESID 13 (F): HA 4.610 4.610 5.083 -0.473 RESID 13 (F): H 8.170 8.170 8.567 -0.397 RESID 14 (G): H 8.301 8.301 8.373 -0.072 RESID 15 (K): HA 4.375 4.375 4.525 -0.150 RESID 15 (K): H 8.187 8.187 7.849 0.338 RESID 16 (G): H 8.487 8.487 8.308 0.179 N HA C CA CB H RESID 4 (R): ----- 0.048 ----- ----- ----- -0.113 RESID 5 (G): ----- ----- ----- ----- ----- 0.069 RESID 6 (W): ----- -0.085 ----- ----- ----- 0.175 RESID 7 (K): ----- 0.047 ----- ----- ----- 0.273 RESID 8 (R): ----- -0.326 ----- ----- ----- 0.550 RESID 9 (K): ----- -0.173 ----- ----- ----- 0.197 RESID 10 (C): ----- 0.212 ----- ----- ----- 0.197 RESID 12 (L): ----- -0.405 ----- ----- ----- 0.115 RESID 13 (F): ----- -0.473 ----- ----- ----- -0.397 RESID 14 (G): ----- ----- ----- ----- ----- -0.072 RESID 15 (K): ----- -0.150 ----- ----- ----- 0.338 RESID 16 (G): ----- ----- ----- ----- ----- 0.179 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: 0.135 +/- 0.195 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: 0.261 ppm Count: 13 Average Difference: -0.098 +/- 0.252 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.189 0.087 RESID 3 (A): H 8.343 8.343 8.697 -0.354 RESID 4 (R): HA 4.263 4.263 4.256 0.007 RESID 4 (R): H 8.243 8.243 8.556 -0.313 RESID 5 (G): H 8.369 8.369 7.707 0.662 RESID 6 (W): HA 4.618 4.618 4.636 -0.018 RESID 6 (W): H 7.941 7.941 8.120 -0.179 RESID 7 (K): HA 4.160 4.160 4.113 0.047 RESID 7 (K): H 8.024 8.024 7.308 0.716 RESID 8 (R): HA 4.129 4.129 4.368 -0.239 RESID 8 (R): H 8.072 8.072 7.633 0.439 RESID 9 (K): HA 4.268 4.268 4.468 -0.200 RESID 9 (K): H 8.406 8.406 8.216 0.190 RESID 10 (C): HA 4.783 4.783 4.506 0.277 RESID 10 (C): H 8.344 8.344 8.179 0.165 RESID 12 (L): HA 4.247 4.247 4.311 -0.064 RESID 12 (L): H 8.171 8.171 7.969 0.202 RESID 13 (F): HA 4.610 4.610 5.058 -0.448 RESID 13 (F): H 8.170 8.170 8.091 0.079 RESID 14 (G): H 8.301 8.301 8.515 -0.214 RESID 15 (K): HA 4.375 4.375 4.783 -0.408 RESID 15 (K): H 8.187 8.187 8.201 -0.014 RESID 16 (G): H 8.487 8.487 8.449 0.038 N HA C CA CB H RESID 4 (R): ----- 0.007 ----- ----- ----- -0.313 RESID 5 (G): ----- ----- ----- ----- ----- 0.662 RESID 6 (W): ----- -0.018 ----- ----- ----- -0.179 RESID 7 (K): ----- 0.047 ----- ----- ----- 0.716 RESID 8 (R): ----- -0.239 ----- ----- ----- 0.439 RESID 9 (K): ----- -0.200 ----- ----- ----- 0.190 RESID 10 (C): ----- 0.277 ----- ----- ----- 0.165 RESID 12 (L): ----- -0.064 ----- ----- ----- 0.202 RESID 13 (F): ----- -0.448 ----- ----- ----- 0.079 RESID 14 (G): ----- ----- ----- ----- ----- -0.214 RESID 15 (K): ----- -0.408 ----- ----- ----- -0.014 RESID 16 (G): ----- ----- ----- ----- ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 16 Average Difference: 0.141 +/- 0.189 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: 0.346 ppm Count: 13 Average Difference: -0.109 +/- 0.342 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.109 0.167 RESID 3 (A): H 8.343 8.343 8.533 -0.190 RESID 4 (R): HA 4.263 4.263 4.209 0.054 RESID 4 (R): H 8.243 8.243 8.560 -0.317 RESID 5 (G): H 8.369 8.369 7.879 0.490 RESID 6 (W): HA 4.618 4.618 4.689 -0.071 RESID 6 (W): H 7.941 7.941 7.832 0.109 RESID 7 (K): HA 4.160 4.160 4.145 0.015 RESID 7 (K): H 8.024 8.024 7.782 0.242 RESID 8 (R): HA 4.129 4.129 4.462 -0.333 RESID 8 (R): H 8.072 8.072 7.542 0.530 RESID 9 (K): HA 4.268 4.268 4.466 -0.198 RESID 9 (K): H 8.406 8.406 8.250 0.156 RESID 10 (C): HA 4.783 4.783 4.430 0.353 RESID 10 (C): H 8.344 8.344 8.166 0.178 RESID 12 (L): HA 4.247 4.247 4.586 -0.339 RESID 12 (L): H 8.171 8.171 7.861 0.310 RESID 13 (F): HA 4.610 4.610 4.923 -0.313 RESID 13 (F): H 8.170 8.170 8.609 -0.439 RESID 14 (G): H 8.301 8.301 8.591 -0.290 RESID 15 (K): HA 4.375 4.375 4.771 -0.396 RESID 15 (K): H 8.187 8.187 8.296 -0.109 RESID 16 (G): H 8.487 8.487 8.374 0.113 N HA C CA CB H RESID 4 (R): ----- 0.054 ----- ----- ----- -0.317 RESID 5 (G): ----- ----- ----- ----- ----- 0.490 RESID 6 (W): ----- -0.071 ----- ----- ----- 0.109 RESID 7 (K): ----- 0.015 ----- ----- ----- 0.242 RESID 8 (R): ----- -0.333 ----- ----- ----- 0.530 RESID 9 (K): ----- -0.198 ----- ----- ----- 0.156 RESID 10 (C): ----- 0.353 ----- ----- ----- 0.178 RESID 12 (L): ----- -0.339 ----- ----- ----- 0.310 RESID 13 (F): ----- -0.313 ----- ----- ----- -0.439 RESID 14 (G): ----- ----- ----- ----- ----- -0.290 RESID 15 (K): ----- -0.396 ----- ----- ----- -0.109 RESID 16 (G): ----- ----- ----- ----- ----- 0.113 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: 16 Average Difference: 0.175 +/- 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: 0.301 ppm Count: 13 Average Difference: -0.060 +/- 0.307 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.019 0.257 RESID 3 (A): H 8.343 8.343 8.667 -0.324 RESID 4 (R): HA 4.263 4.263 4.239 0.024 RESID 4 (R): H 8.243 8.243 8.593 -0.350 RESID 5 (G): H 8.369 8.369 8.010 0.359 RESID 6 (W): HA 4.618 4.618 4.792 -0.174 RESID 6 (W): H 7.941 7.941 8.083 -0.142 RESID 7 (K): HA 4.160 4.160 4.033 0.127 RESID 7 (K): H 8.024 8.024 7.444 0.580 RESID 8 (R): HA 4.129 4.129 4.537 -0.408 RESID 8 (R): H 8.072 8.072 7.602 0.470 RESID 9 (K): HA 4.268 4.268 4.481 -0.213 RESID 9 (K): H 8.406 8.406 8.301 0.105 RESID 10 (C): HA 4.783 4.783 4.637 0.146 RESID 10 (C): H 8.344 8.344 8.150 0.194 RESID 12 (L): HA 4.247 4.247 4.631 -0.384 RESID 12 (L): H 8.171 8.171 7.778 0.393 RESID 13 (F): HA 4.610 4.610 5.077 -0.467 RESID 13 (F): H 8.170 8.170 8.555 -0.385 RESID 14 (G): H 8.301 8.301 8.362 -0.061 RESID 15 (K): HA 4.375 4.375 4.648 -0.273 RESID 15 (K): H 8.187 8.187 8.046 0.141 RESID 16 (G): H 8.487 8.487 8.437 0.050 N HA C CA CB H RESID 4 (R): ----- 0.024 ----- ----- ----- -0.350 RESID 5 (G): ----- ----- ----- ----- ----- 0.359 RESID 6 (W): ----- -0.174 ----- ----- ----- -0.142 RESID 7 (K): ----- 0.127 ----- ----- ----- 0.580 RESID 8 (R): ----- -0.408 ----- ----- ----- 0.470 RESID 9 (K): ----- -0.213 ----- ----- ----- 0.105 RESID 10 (C): ----- 0.146 ----- ----- ----- 0.194 RESID 12 (L): ----- -0.384 ----- ----- ----- 0.393 RESID 13 (F): ----- -0.467 ----- ----- ----- -0.385 RESID 14 (G): ----- ----- ----- ----- ----- -0.061 RESID 15 (K): ----- -0.273 ----- ----- ----- 0.141 RESID 16 (G): ----- ----- ----- ----- ----- 0.050 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: 0.153 +/- 0.203 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: 0.318 ppm Count: 13 Average Difference: -0.079 +/- 0.320 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.161 0.115 RESID 3 (A): H 8.343 8.343 8.682 -0.339 RESID 4 (R): HA 4.263 4.263 4.205 0.058 RESID 4 (R): H 8.243 8.243 8.484 -0.241 RESID 5 (G): H 8.369 8.369 7.892 0.477 RESID 6 (W): HA 4.618 4.618 4.773 -0.155 RESID 6 (W): H 7.941 7.941 7.879 0.062 RESID 7 (K): HA 4.160 4.160 4.143 0.017 RESID 7 (K): H 8.024 8.024 7.465 0.559 RESID 8 (R): HA 4.129 4.129 4.497 -0.368 RESID 8 (R): H 8.072 8.072 7.652 0.420 RESID 9 (K): HA 4.268 4.268 4.490 -0.222 RESID 9 (K): H 8.406 8.406 8.310 0.096 RESID 10 (C): HA 4.783 4.783 4.591 0.192 RESID 10 (C): H 8.344 8.344 8.253 0.091 RESID 12 (L): HA 4.247 4.247 4.604 -0.357 RESID 12 (L): H 8.171 8.171 7.841 0.330 RESID 13 (F): HA 4.610 4.610 4.993 -0.383 RESID 13 (F): H 8.170 8.170 8.434 -0.264 RESID 14 (G): H 8.301 8.301 8.506 -0.205 RESID 15 (K): HA 4.375 4.375 4.778 -0.403 RESID 15 (K): H 8.187 8.187 8.289 -0.102 RESID 16 (G): H 8.487 8.487 8.387 0.100 N HA C CA CB H RESID 4 (R): ----- 0.058 ----- ----- ----- -0.241 RESID 5 (G): ----- ----- ----- ----- ----- 0.477 RESID 6 (W): ----- -0.155 ----- ----- ----- 0.062 RESID 7 (K): ----- 0.017 ----- ----- ----- 0.559 RESID 8 (R): ----- -0.368 ----- ----- ----- 0.420 RESID 9 (K): ----- -0.222 ----- ----- ----- 0.096 RESID 10 (C): ----- 0.192 ----- ----- ----- 0.091 RESID 12 (L): ----- -0.357 ----- ----- ----- 0.330 RESID 13 (F): ----- -0.383 ----- ----- ----- -0.264 RESID 14 (G): ----- ----- ----- ----- ----- -0.205 RESID 15 (K): ----- -0.403 ----- ----- ----- -0.102 RESID 16 (G): ----- ----- ----- ----- ----- 0.100 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: 16 Average Difference: 0.167 +/- 0.180 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: 0.298 ppm Count: 13 Average Difference: -0.076 +/- 0.300 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.019 0.257 RESID 3 (A): H 8.343 8.343 8.667 -0.324 RESID 4 (R): HA 4.263 4.263 4.239 0.024 RESID 4 (R): H 8.243 8.243 8.593 -0.350 RESID 5 (G): H 8.369 8.369 8.010 0.359 RESID 6 (W): HA 4.618 4.618 4.792 -0.174 RESID 6 (W): H 7.941 7.941 8.083 -0.142 RESID 7 (K): HA 4.160 4.160 4.033 0.127 RESID 7 (K): H 8.024 8.024 7.444 0.580 RESID 8 (R): HA 4.129 4.129 4.537 -0.408 RESID 8 (R): H 8.072 8.072 7.602 0.470 RESID 9 (K): HA 4.268 4.268 4.481 -0.213 RESID 9 (K): H 8.406 8.406 8.301 0.105 RESID 10 (C): HA 4.783 4.783 4.637 0.146 RESID 10 (C): H 8.344 8.344 8.150 0.194 RESID 12 (L): HA 4.247 4.247 4.631 -0.384 RESID 12 (L): H 8.171 8.171 7.778 0.393 RESID 13 (F): HA 4.610 4.610 5.077 -0.467 RESID 13 (F): H 8.170 8.170 8.555 -0.385 RESID 14 (G): H 8.301 8.301 8.362 -0.061 RESID 15 (K): HA 4.375 4.375 4.648 -0.273 RESID 15 (K): H 8.187 8.187 8.046 0.141 RESID 16 (G): H 8.487 8.487 8.437 0.050 N HA C CA CB H RESID 4 (R): ----- 0.024 ----- ----- ----- -0.350 RESID 5 (G): ----- ----- ----- ----- ----- 0.359 RESID 6 (W): ----- -0.174 ----- ----- ----- -0.142 RESID 7 (K): ----- 0.127 ----- ----- ----- 0.580 RESID 8 (R): ----- -0.408 ----- ----- ----- 0.470 RESID 9 (K): ----- -0.213 ----- ----- ----- 0.105 RESID 10 (C): ----- 0.146 ----- ----- ----- 0.194 RESID 12 (L): ----- -0.384 ----- ----- ----- 0.393 RESID 13 (F): ----- -0.467 ----- ----- ----- -0.385 RESID 14 (G): ----- ----- ----- ----- ----- -0.061 RESID 15 (K): ----- -0.273 ----- ----- ----- 0.141 RESID 16 (G): ----- ----- ----- ----- ----- 0.050 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: 0.153 +/- 0.203 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: 0.318 ppm Count: 13 Average Difference: -0.079 +/- 0.320 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.098 0.178 RESID 3 (A): H 8.343 8.343 8.672 -0.329 RESID 4 (R): HA 4.263 4.263 4.327 -0.064 RESID 4 (R): H 8.243 8.243 8.435 -0.192 RESID 5 (G): H 8.369 8.369 7.768 0.601 RESID 6 (W): HA 4.618 4.618 4.807 -0.189 RESID 6 (W): H 7.941 7.941 7.417 0.524 RESID 7 (K): HA 4.160 4.160 4.068 0.092 RESID 7 (K): H 8.024 8.024 7.369 0.655 RESID 8 (R): HA 4.129 4.129 4.359 -0.230 RESID 8 (R): H 8.072 8.072 7.659 0.413 RESID 9 (K): HA 4.268 4.268 4.478 -0.210 RESID 9 (K): H 8.406 8.406 8.221 0.185 RESID 10 (C): HA 4.783 4.783 4.444 0.339 RESID 10 (C): H 8.344 8.344 8.170 0.174 RESID 12 (L): HA 4.247 4.247 4.430 -0.183 RESID 12 (L): H 8.171 8.171 8.090 0.081 RESID 13 (F): HA 4.610 4.610 5.048 -0.438 RESID 13 (F): H 8.170 8.170 8.374 -0.204 RESID 14 (G): H 8.301 8.301 8.617 -0.316 RESID 15 (K): HA 4.375 4.375 4.782 -0.407 RESID 15 (K): H 8.187 8.187 8.189 -0.002 RESID 16 (G): H 8.487 8.487 8.458 0.029 N HA C CA CB H RESID 4 (R): ----- -0.064 ----- ----- ----- -0.192 RESID 5 (G): ----- ----- ----- ----- ----- 0.601 RESID 6 (W): ----- -0.189 ----- ----- ----- 0.524 RESID 7 (K): ----- 0.092 ----- ----- ----- 0.655 RESID 8 (R): ----- -0.230 ----- ----- ----- 0.413 RESID 9 (K): ----- -0.210 ----- ----- ----- 0.185 RESID 10 (C): ----- 0.339 ----- ----- ----- 0.174 RESID 12 (L): ----- -0.183 ----- ----- ----- 0.081 RESID 13 (F): ----- -0.438 ----- ----- ----- -0.204 RESID 14 (G): ----- ----- ----- ----- ----- -0.316 RESID 15 (K): ----- -0.407 ----- ----- ----- -0.002 RESID 16 (G): ----- ----- ----- ----- ----- 0.029 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: 16 Average Difference: 0.162 +/- 0.211 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: 0.350 ppm Count: 13 Average Difference: -0.125 +/- 0.341 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.188 0.088 RESID 3 (A): H 8.343 8.343 8.485 -0.142 RESID 4 (R): HA 4.263 4.263 4.295 -0.032 RESID 4 (R): H 8.243 8.243 8.622 -0.379 RESID 5 (G): H 8.369 8.369 7.502 0.867 RESID 6 (W): HA 4.618 4.618 4.762 -0.144 RESID 6 (W): H 7.941 7.941 8.046 -0.105 RESID 7 (K): HA 4.160 4.160 4.048 0.112 RESID 7 (K): H 8.024 8.024 7.630 0.394 RESID 8 (R): HA 4.129 4.129 4.432 -0.303 RESID 8 (R): H 8.072 8.072 7.671 0.401 RESID 9 (K): HA 4.268 4.268 4.469 -0.201 RESID 9 (K): H 8.406 8.406 8.403 0.003 RESID 10 (C): HA 4.783 4.783 4.668 0.115 RESID 10 (C): H 8.344 8.344 8.234 0.110 RESID 12 (L): HA 4.247 4.247 4.651 -0.404 RESID 12 (L): H 8.171 8.171 7.773 0.398 RESID 13 (F): HA 4.610 4.610 5.013 -0.403 RESID 13 (F): H 8.170 8.170 8.346 -0.176 RESID 14 (G): H 8.301 8.301 8.397 -0.096 RESID 15 (K): HA 4.375 4.375 4.624 -0.249 RESID 15 (K): H 8.187 8.187 8.012 0.175 RESID 16 (G): H 8.487 8.487 8.470 0.017 N HA C CA CB H RESID 4 (R): ----- -0.032 ----- ----- ----- -0.379 RESID 5 (G): ----- ----- ----- ----- ----- 0.867 RESID 6 (W): ----- -0.144 ----- ----- ----- -0.105 RESID 7 (K): ----- 0.112 ----- ----- ----- 0.394 RESID 8 (R): ----- -0.303 ----- ----- ----- 0.401 RESID 9 (K): ----- -0.201 ----- ----- ----- 0.003 RESID 10 (C): ----- 0.115 ----- ----- ----- 0.110 RESID 12 (L): ----- -0.404 ----- ----- ----- 0.398 RESID 13 (F): ----- -0.403 ----- ----- ----- -0.176 RESID 14 (G): ----- ----- ----- ----- ----- -0.096 RESID 15 (K): ----- -0.249 ----- ----- ----- 0.175 RESID 16 (G): ----- ----- ----- ----- ----- 0.017 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: 16 Average Difference: 0.159 +/- 0.163 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: 0.338 ppm Count: 13 Average Difference: -0.113 +/- 0.331 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.171 0.105 RESID 3 (A): H 8.343 8.343 8.659 -0.316 RESID 4 (R): HA 4.263 4.263 4.118 0.145 RESID 4 (R): H 8.243 8.243 8.526 -0.283 RESID 5 (G): H 8.369 8.369 8.106 0.263 RESID 6 (W): HA 4.618 4.618 4.838 -0.220 RESID 6 (W): H 7.941 7.941 8.110 -0.169 RESID 7 (K): HA 4.160 4.160 4.173 -0.013 RESID 7 (K): H 8.024 8.024 7.633 0.391 RESID 8 (R): HA 4.129 4.129 4.456 -0.327 RESID 8 (R): H 8.072 8.072 7.888 0.184 RESID 9 (K): HA 4.268 4.268 4.440 -0.172 RESID 9 (K): H 8.406 8.406 8.428 -0.022 RESID 10 (C): HA 4.783 4.783 4.716 0.067 RESID 10 (C): H 8.344 8.344 8.010 0.334 RESID 12 (L): HA 4.247 4.247 4.190 0.057 RESID 12 (L): H 8.171 8.171 7.939 0.232 RESID 13 (F): HA 4.610 4.610 4.923 -0.313 RESID 13 (F): H 8.170 8.170 8.595 -0.425 RESID 14 (G): H 8.301 8.301 8.464 -0.163 RESID 15 (K): HA 4.375 4.375 4.624 -0.249 RESID 15 (K): H 8.187 8.187 7.966 0.221 RESID 16 (G): H 8.487 8.487 8.447 0.040 N HA C CA CB H RESID 4 (R): ----- 0.145 ----- ----- ----- -0.283 RESID 5 (G): ----- ----- ----- ----- ----- 0.263 RESID 6 (W): ----- -0.220 ----- ----- ----- -0.169 RESID 7 (K): ----- -0.013 ----- ----- ----- 0.391 RESID 8 (R): ----- -0.327 ----- ----- ----- 0.184 RESID 9 (K): ----- -0.172 ----- ----- ----- -0.022 RESID 10 (C): ----- 0.067 ----- ----- ----- 0.334 RESID 12 (L): ----- 0.057 ----- ----- ----- 0.232 RESID 13 (F): ----- -0.313 ----- ----- ----- -0.425 RESID 14 (G): ----- ----- ----- ----- ----- -0.163 RESID 15 (K): ----- -0.249 ----- ----- ----- 0.221 RESID 16 (G): ----- ----- ----- ----- ----- 0.040 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: 0.143 +/- 0.161 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: 0.261 ppm Count: 13 Average Difference: -0.022 +/- 0.271 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.000 0.276 RESID 3 (A): H 8.343 8.343 8.641 -0.298 RESID 4 (R): HA 4.263 4.263 4.222 0.041 RESID 4 (R): H 8.243 8.243 8.644 -0.401 RESID 5 (G): H 8.369 8.369 7.917 0.452 RESID 6 (W): HA 4.618 4.618 4.662 -0.044 RESID 6 (W): H 7.941 7.941 7.949 -0.008 RESID 7 (K): HA 4.160 4.160 3.793 0.367 RESID 7 (K): H 8.024 8.024 7.687 0.337 RESID 8 (R): HA 4.129 4.129 4.396 -0.267 RESID 8 (R): H 8.072 8.072 7.626 0.446 RESID 9 (K): HA 4.268 4.268 4.483 -0.215 RESID 9 (K): H 8.406 8.406 8.311 0.095 RESID 10 (C): HA 4.783 4.783 4.470 0.313 RESID 10 (C): H 8.344 8.344 8.233 0.111 RESID 12 (L): HA 4.247 4.247 4.391 -0.144 RESID 12 (L): H 8.171 8.171 7.727 0.444 RESID 13 (F): HA 4.610 4.610 5.040 -0.430 RESID 13 (F): H 8.170 8.170 8.091 0.079 RESID 14 (G): H 8.301 8.301 8.494 -0.193 RESID 15 (K): HA 4.375 4.375 4.827 -0.452 RESID 15 (K): H 8.187 8.187 8.240 -0.053 RESID 16 (G): H 8.487 8.487 8.391 0.096 N HA C CA CB H RESID 4 (R): ----- 0.041 ----- ----- ----- -0.401 RESID 5 (G): ----- ----- ----- ----- ----- 0.452 RESID 6 (W): ----- -0.044 ----- ----- ----- -0.008 RESID 7 (K): ----- 0.367 ----- ----- ----- 0.337 RESID 8 (R): ----- -0.267 ----- ----- ----- 0.446 RESID 9 (K): ----- -0.215 ----- ----- ----- 0.095 RESID 10 (C): ----- 0.313 ----- ----- ----- 0.111 RESID 12 (L): ----- -0.144 ----- ----- ----- 0.444 RESID 13 (F): ----- -0.430 ----- ----- ----- 0.079 RESID 14 (G): ----- ----- ----- ----- ----- -0.193 RESID 15 (K): ----- -0.452 ----- ----- ----- -0.053 RESID 16 (G): ----- ----- ----- ----- ----- 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: 0.269 ppm Count: 16 Average Difference: 0.120 +/- 0.249 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: 0.283 ppm Count: 13 Average Difference: -0.085 +/- 0.281 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.158 0.118 RESID 3 (A): H 8.343 8.343 8.694 -0.351 RESID 4 (R): HA 4.263 4.263 4.446 -0.183 RESID 4 (R): H 8.243 8.243 8.506 -0.263 RESID 5 (G): H 8.369 8.369 8.177 0.192 RESID 6 (W): HA 4.618 4.618 4.739 -0.121 RESID 6 (W): H 7.941 7.941 7.812 0.129 RESID 7 (K): HA 4.160 4.160 3.901 0.259 RESID 7 (K): H 8.024 8.024 7.851 0.173 RESID 8 (R): HA 4.129 4.129 4.393 -0.264 RESID 8 (R): H 8.072 8.072 7.660 0.412 RESID 9 (K): HA 4.268 4.268 4.518 -0.250 RESID 9 (K): H 8.406 8.406 8.479 -0.073 RESID 10 (C): HA 4.783 4.783 4.714 0.069 RESID 10 (C): H 8.344 8.344 7.939 0.405 RESID 12 (L): HA 4.247 4.247 4.582 -0.335 RESID 12 (L): H 8.171 8.171 7.825 0.346 RESID 13 (F): HA 4.610 4.610 5.075 -0.465 RESID 13 (F): H 8.170 8.170 8.383 -0.213 RESID 14 (G): H 8.301 8.301 8.412 -0.111 RESID 15 (K): HA 4.375 4.375 4.843 -0.468 RESID 15 (K): H 8.187 8.187 8.282 -0.095 RESID 16 (G): H 8.487 8.487 8.528 -0.041 N HA C CA CB H RESID 4 (R): ----- -0.183 ----- ----- ----- -0.263 RESID 5 (G): ----- ----- ----- ----- ----- 0.192 RESID 6 (W): ----- -0.121 ----- ----- ----- 0.129 RESID 7 (K): ----- 0.259 ----- ----- ----- 0.173 RESID 8 (R): ----- -0.264 ----- ----- ----- 0.412 RESID 9 (K): ----- -0.250 ----- ----- ----- -0.073 RESID 10 (C): ----- 0.069 ----- ----- ----- 0.405 RESID 12 (L): ----- -0.335 ----- ----- ----- 0.346 RESID 13 (F): ----- -0.465 ----- ----- ----- -0.213 RESID 14 (G): ----- ----- ----- ----- ----- -0.111 RESID 15 (K): ----- -0.468 ----- ----- ----- -0.095 RESID 16 (G): ----- ----- ----- ----- ----- -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: 0.254 ppm Count: 16 Average Difference: 0.174 +/- 0.192 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: 0.248 ppm Count: 13 Average Difference: -0.039 +/- 0.255 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.221 0.055 RESID 3 (A): H 8.343 8.343 8.669 -0.326 RESID 4 (R): HA 4.263 4.263 4.296 -0.033 RESID 4 (R): H 8.243 8.243 8.640 -0.397 RESID 5 (G): H 8.369 8.369 8.232 0.137 RESID 6 (W): HA 4.618 4.618 4.668 -0.050 RESID 6 (W): H 7.941 7.941 7.961 -0.020 RESID 7 (K): HA 4.160 4.160 4.075 0.085 RESID 7 (K): H 8.024 8.024 8.097 -0.073 RESID 8 (R): HA 4.129 4.129 4.546 -0.417 RESID 8 (R): H 8.072 8.072 7.851 0.221 RESID 9 (K): HA 4.268 4.268 4.521 -0.253 RESID 9 (K): H 8.406 8.406 8.382 0.024 RESID 10 (C): HA 4.783 4.783 4.484 0.299 RESID 10 (C): H 8.344 8.344 8.226 0.118 RESID 12 (L): HA 4.247 4.247 4.945 -0.698 RESID 12 (L): H 8.171 8.171 7.990 0.181 RESID 13 (F): HA 4.610 4.610 4.873 -0.263 RESID 13 (F): H 8.170 8.170 8.601 -0.431 RESID 14 (G): H 8.301 8.301 8.448 -0.147 RESID 15 (K): HA 4.375 4.375 4.633 -0.258 RESID 15 (K): H 8.187 8.187 7.894 0.293 RESID 16 (G): H 8.487 8.487 8.493 -0.006 N HA C CA CB H RESID 4 (R): ----- -0.033 ----- ----- ----- -0.397 RESID 5 (G): ----- ----- ----- ----- ----- 0.137 RESID 6 (W): ----- -0.050 ----- ----- ----- -0.020 RESID 7 (K): ----- 0.085 ----- ----- ----- -0.073 RESID 8 (R): ----- -0.417 ----- ----- ----- 0.221 RESID 9 (K): ----- -0.253 ----- ----- ----- 0.024 RESID 10 (C): ----- 0.299 ----- ----- ----- 0.118 RESID 12 (L): ----- -0.698 ----- ----- ----- 0.181 RESID 13 (F): ----- -0.263 ----- ----- ----- -0.431 RESID 14 (G): ----- ----- ----- ----- ----- -0.147 RESID 15 (K): ----- -0.258 ----- ----- ----- 0.293 RESID 16 (G): ----- ----- ----- ----- ----- -0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 16 Average Difference: 0.177 +/- 0.227 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: 0.228 ppm Count: 13 Average Difference: 0.033 +/- 0.235 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.276 4.276 4.093 0.183 RESID 3 (A): H 8.343 8.343 8.534 -0.191 RESID 4 (R): HA 4.263 4.263 4.376 -0.113 RESID 4 (R): H 8.243 8.243 8.598 -0.355 RESID 5 (G): H 8.369 8.369 8.403 -0.034 RESID 6 (W): HA 4.618 4.618 4.608 0.010 RESID 6 (W): H 7.941 7.941 7.818 0.123 RESID 7 (K): HA 4.160 4.160 3.928 0.232 RESID 7 (K): H 8.024 8.024 7.796 0.228 RESID 8 (R): HA 4.129 4.129 4.411 -0.282 RESID 8 (R): H 8.072 8.072 7.761 0.311 RESID 9 (K): HA 4.268 4.268 4.474 -0.206 RESID 9 (K): H 8.406 8.406 8.340 0.066 RESID 10 (C): HA 4.783 4.783 4.470 0.313 RESID 10 (C): H 8.344 8.344 8.103 0.241 RESID 12 (L): HA 4.247 4.247 4.455 -0.208 RESID 12 (L): H 8.171 8.171 7.768 0.403 RESID 13 (F): HA 4.610 4.610 5.078 -0.468 RESID 13 (F): H 8.170 8.170 8.374 -0.204 RESID 14 (G): H 8.301 8.301 8.607 -0.306 RESID 15 (K): HA 4.375 4.375 4.749 -0.374 RESID 15 (K): H 8.187 8.187 8.257 -0.070 RESID 16 (G): H 8.487 8.487 8.461 0.026 N HA C CA CB H RESID 4 (R): ----- -0.113 ----- ----- ----- -0.355 RESID 5 (G): ----- ----- ----- ----- ----- -0.034 RESID 6 (W): ----- 0.010 ----- ----- ----- 0.123 RESID 7 (K): ----- 0.232 ----- ----- ----- 0.228 RESID 8 (R): ----- -0.282 ----- ----- ----- 0.311 RESID 9 (K): ----- -0.206 ----- ----- ----- 0.066 RESID 10 (C): ----- 0.313 ----- ----- ----- 0.241 RESID 12 (L): ----- -0.208 ----- ----- ----- 0.403 RESID 13 (F): ----- -0.468 ----- ----- ----- -0.204 RESID 14 (G): ----- ----- ----- ----- ----- -0.306 RESID 15 (K): ----- -0.374 ----- ----- ----- -0.070 RESID 16 (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: 0.250 ppm Count: 16 Average Difference: 0.133 +/- 0.218 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: 0.231 ppm Count: 13 Average Difference: -0.018 +/- 0.240 ppm