For BMRB entry 18009: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.477 -0.214 RESID 2 (R): H 8.714 8.714 8.666 0.048 RESID 3 (S): HA 4.320 4.320 4.546 -0.226 RESID 3 (S): H 8.369 8.369 8.437 -0.067 RESID 4 (S): HA 4.317 4.317 4.459 -0.142 RESID 4 (S): H 8.318 8.318 7.960 0.358 RESID 5 (L): HA 4.160 4.160 4.361 -0.201 RESID 5 (L): H 8.125 8.125 7.378 0.747 RESID 6 (R): HA 4.107 4.107 4.345 -0.238 RESID 6 (R): H 8.154 8.154 7.800 0.354 RESID 7 (S): HA 4.235 4.235 4.570 -0.335 RESID 7 (S): H 8.091 8.091 8.002 0.089 RESID 8 (R): HA 4.060 4.060 3.949 0.111 RESID 8 (R): H 8.166 8.166 8.372 -0.206 RESID 9 (W): HA 4.570 4.570 4.825 -0.255 RESID 9 (W): H 7.934 7.934 7.569 0.364 RESID 10 (G): H 7.995 7.995 8.317 -0.322 RESID 11 (R): HA 4.024 4.024 4.316 -0.292 RESID 11 (R): H 7.931 7.931 7.648 0.283 RESID 12 (F): HA 4.447 4.447 4.203 0.244 RESID 12 (F): H 8.027 8.027 7.985 0.042 RESID 13 (L): HA 4.106 4.106 3.876 0.230 RESID 13 (L): H 7.893 7.893 7.713 0.180 RESID 14 (L): HA 4.132 4.132 4.003 0.129 RESID 14 (L): H 7.920 7.920 7.496 0.424 RESID 15 (Q): HA 4.145 4.145 4.250 -0.105 RESID 15 (Q): H 8.117 8.117 8.039 0.078 RESID 16 (R): HA 4.167 4.167 4.581 -0.414 RESID 16 (R): H 8.123 8.123 7.895 0.228 RESID 17 (G): H 8.252 8.252 8.377 -0.125 RESID 18 (S): HA 4.315 4.315 4.717 -0.402 RESID 18 (S): H 8.029 8.029 7.957 0.072 RESID 19 (W): HA 4.594 4.594 4.821 -0.227 RESID 19 (W): H 8.159 8.159 7.803 0.356 RESID 20 (T): HA 4.162 4.162 4.541 -0.379 RESID 20 (T): H 7.844 7.844 8.201 -0.357 RESID 21 (G): H 7.268 7.268 7.195 0.073 RESID 22 (P): HA 4.287 4.287 4.360 -0.073 RESID 23 (R): HA 4.167 4.167 4.485 -0.318 RESID 23 (R): H 8.392 8.392 8.007 0.385 N HA C CA CB H RESID 3 (S): ----- -0.226 ----- ----- ----- -0.067 RESID 4 (S): ----- -0.142 ----- ----- ----- 0.358 RESID 5 (L): ----- -0.201 ----- ----- ----- 0.747 RESID 6 (R): ----- -0.238 ----- ----- ----- 0.354 RESID 7 (S): ----- -0.335 ----- ----- ----- 0.089 RESID 8 (R): ----- 0.111 ----- ----- ----- -0.206 RESID 9 (W): ----- -0.255 ----- ----- ----- 0.364 RESID 10 (G): ----- ----- ----- ----- ----- -0.322 RESID 11 (R): ----- -0.292 ----- ----- ----- 0.283 RESID 12 (F): ----- 0.244 ----- ----- ----- 0.042 RESID 13 (L): ----- 0.230 ----- ----- ----- 0.180 RESID 14 (L): ----- 0.129 ----- ----- ----- 0.424 RESID 15 (Q): ----- -0.105 ----- ----- ----- 0.078 RESID 16 (R): ----- -0.414 ----- ----- ----- 0.228 RESID 17 (G): ----- ----- ----- ----- ----- -0.125 RESID 18 (S): ----- -0.402 ----- ----- ----- 0.072 RESID 19 (W): ----- -0.227 ----- ----- ----- 0.356 RESID 20 (T): ----- -0.379 ----- ----- ----- -0.357 RESID 21 (G): ----- ----- ----- ----- ----- 0.073 RESID 22 (P): ----- -0.073 ----- ----- ----- ----- RESID 23 (R): ----- -0.318 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 25 Average Difference: 0.165 +/- 0.187 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: 0.300 ppm Count: 21 Average Difference: -0.143 +/- 0.270 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.524 -0.261 RESID 2 (R): H 8.714 8.714 8.221 0.493 RESID 3 (S): HA 4.320 4.320 4.231 0.089 RESID 3 (S): H 8.369 8.369 8.018 0.351 RESID 4 (S): HA 4.317 4.317 4.498 -0.181 RESID 4 (S): H 8.318 8.318 8.135 0.183 RESID 5 (L): HA 4.160 4.160 4.513 -0.353 RESID 5 (L): H 8.125 8.125 7.507 0.618 RESID 6 (R): HA 4.107 4.107 4.473 -0.366 RESID 6 (R): H 8.154 8.154 8.367 -0.213 RESID 7 (S): HA 4.235 4.235 4.688 -0.453 RESID 7 (S): H 8.091 8.091 7.835 0.256 RESID 8 (R): HA 4.060 4.060 3.970 0.090 RESID 8 (R): H 8.166 8.166 8.116 0.050 RESID 9 (W): HA 4.570 4.570 4.832 -0.262 RESID 9 (W): H 7.934 7.934 7.606 0.328 RESID 10 (G): H 7.995 7.995 8.333 -0.338 RESID 11 (R): HA 4.024 4.024 4.386 -0.362 RESID 11 (R): H 7.931 7.931 7.852 0.079 RESID 12 (F): HA 4.447 4.447 4.261 0.186 RESID 12 (F): H 8.027 8.027 8.096 -0.069 RESID 13 (L): HA 4.106 4.106 3.893 0.213 RESID 13 (L): H 7.893 7.893 7.709 0.184 RESID 14 (L): HA 4.132 4.132 4.051 0.081 RESID 14 (L): H 7.920 7.920 7.943 -0.023 RESID 15 (Q): HA 4.145 4.145 4.247 -0.102 RESID 15 (Q): H 8.117 8.117 8.099 0.018 RESID 16 (R): HA 4.167 4.167 4.581 -0.414 RESID 16 (R): H 8.123 8.123 7.874 0.249 RESID 17 (G): H 8.252 8.252 8.446 -0.194 RESID 18 (S): HA 4.315 4.315 4.635 -0.320 RESID 18 (S): H 8.029 8.029 8.076 -0.047 RESID 19 (W): HA 4.594 4.594 4.810 -0.216 RESID 19 (W): H 8.159 8.159 7.876 0.283 RESID 20 (T): HA 4.162 4.162 4.354 -0.192 RESID 20 (T): H 7.844 7.844 8.174 -0.330 RESID 21 (G): H 7.268 7.268 7.136 0.132 RESID 22 (P): HA 4.287 4.287 4.353 -0.066 RESID 23 (R): HA 4.167 4.167 4.334 -0.167 RESID 23 (R): H 8.392 8.392 8.376 0.016 N HA C CA CB H RESID 3 (S): ----- 0.089 ----- ----- ----- 0.351 RESID 4 (S): ----- -0.181 ----- ----- ----- 0.183 RESID 5 (L): ----- -0.353 ----- ----- ----- 0.618 RESID 6 (R): ----- -0.366 ----- ----- ----- -0.213 RESID 7 (S): ----- -0.453 ----- ----- ----- 0.256 RESID 8 (R): ----- 0.090 ----- ----- ----- 0.050 RESID 9 (W): ----- -0.262 ----- ----- ----- 0.328 RESID 10 (G): ----- ----- ----- ----- ----- -0.338 RESID 11 (R): ----- -0.362 ----- ----- ----- 0.079 RESID 12 (F): ----- 0.186 ----- ----- ----- -0.069 RESID 13 (L): ----- 0.213 ----- ----- ----- 0.184 RESID 14 (L): ----- 0.081 ----- ----- ----- -0.023 RESID 15 (Q): ----- -0.102 ----- ----- ----- 0.018 RESID 16 (R): ----- -0.414 ----- ----- ----- 0.249 RESID 17 (G): ----- ----- ----- ----- ----- -0.194 RESID 18 (S): ----- -0.320 ----- ----- ----- -0.047 RESID 19 (W): ----- -0.216 ----- ----- ----- 0.283 RESID 20 (T): ----- -0.192 ----- ----- ----- -0.330 RESID 21 (G): ----- ----- ----- ----- ----- 0.132 RESID 22 (P): ----- -0.066 ----- ----- ----- ----- RESID 23 (R): ----- -0.167 ----- ----- ----- 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: 0.249 ppm Count: 25 Average Difference: 0.147 +/- 0.205 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: 0.265 ppm Count: 21 Average Difference: -0.096 +/- 0.253 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.598 -0.335 RESID 2 (R): H 8.714 8.714 8.361 0.353 RESID 3 (S): HA 4.320 4.320 4.674 -0.354 RESID 3 (S): H 8.369 8.369 8.766 -0.397 RESID 4 (S): HA 4.317 4.317 4.430 -0.113 RESID 4 (S): H 8.318 8.318 8.170 0.148 RESID 5 (L): HA 4.160 4.160 4.459 -0.299 RESID 5 (L): H 8.125 8.125 7.265 0.860 RESID 6 (R): HA 4.107 4.107 4.413 -0.306 RESID 6 (R): H 8.154 8.154 7.988 0.166 RESID 7 (S): HA 4.235 4.235 4.584 -0.349 RESID 7 (S): H 8.091 8.091 8.103 -0.012 RESID 8 (R): HA 4.060 4.060 3.960 0.100 RESID 8 (R): H 8.166 8.166 8.334 -0.168 RESID 9 (W): HA 4.570 4.570 4.828 -0.258 RESID 9 (W): H 7.934 7.934 7.568 0.366 RESID 10 (G): H 7.995 7.995 8.245 -0.250 RESID 11 (R): HA 4.024 4.024 4.446 -0.422 RESID 11 (R): H 7.931 7.931 7.773 0.158 RESID 12 (F): HA 4.447 4.447 4.173 0.274 RESID 12 (F): H 8.027 8.027 8.198 -0.171 RESID 13 (L): HA 4.106 4.106 3.867 0.239 RESID 13 (L): H 7.893 7.893 7.814 0.079 RESID 14 (L): HA 4.132 4.132 4.201 -0.069 RESID 14 (L): H 7.920 7.920 7.920 -0.000 RESID 15 (Q): HA 4.145 4.145 4.212 -0.067 RESID 15 (Q): H 8.117 8.117 8.238 -0.121 RESID 16 (R): HA 4.167 4.167 4.539 -0.372 RESID 16 (R): H 8.123 8.123 7.893 0.230 RESID 17 (G): H 8.252 8.252 8.267 -0.015 RESID 18 (S): HA 4.315 4.315 4.619 -0.304 RESID 18 (S): H 8.029 8.029 8.085 -0.056 RESID 19 (W): HA 4.594 4.594 4.757 -0.163 RESID 19 (W): H 8.159 8.159 7.740 0.419 RESID 20 (T): HA 4.162 4.162 4.501 -0.339 RESID 20 (T): H 7.844 7.844 8.089 -0.245 RESID 21 (G): H 7.268 7.268 7.130 0.138 RESID 22 (P): HA 4.287 4.287 4.415 -0.128 RESID 23 (R): HA 4.167 4.167 4.587 -0.420 RESID 23 (R): H 8.392 8.392 8.434 -0.042 N HA C CA CB H RESID 3 (S): ----- -0.354 ----- ----- ----- -0.397 RESID 4 (S): ----- -0.113 ----- ----- ----- 0.148 RESID 5 (L): ----- -0.299 ----- ----- ----- 0.860 RESID 6 (R): ----- -0.306 ----- ----- ----- 0.166 RESID 7 (S): ----- -0.349 ----- ----- ----- -0.012 RESID 8 (R): ----- 0.100 ----- ----- ----- -0.168 RESID 9 (W): ----- -0.258 ----- ----- ----- 0.366 RESID 10 (G): ----- ----- ----- ----- ----- -0.250 RESID 11 (R): ----- -0.422 ----- ----- ----- 0.158 RESID 12 (F): ----- 0.274 ----- ----- ----- -0.171 RESID 13 (L): ----- 0.239 ----- ----- ----- 0.079 RESID 14 (L): ----- -0.069 ----- ----- ----- -0.000 RESID 15 (Q): ----- -0.067 ----- ----- ----- -0.121 RESID 16 (R): ----- -0.372 ----- ----- ----- 0.230 RESID 17 (G): ----- ----- ----- ----- ----- -0.015 RESID 18 (S): ----- -0.304 ----- ----- ----- -0.056 RESID 19 (W): ----- -0.163 ----- ----- ----- 0.419 RESID 20 (T): ----- -0.339 ----- ----- ----- -0.245 RESID 21 (G): ----- ----- ----- ----- ----- 0.138 RESID 22 (P): ----- -0.128 ----- ----- ----- ----- RESID 23 (R): ----- -0.420 ----- ----- ----- -0.042 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: 25 Average Difference: 0.198 +/- 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: 0.283 ppm Count: 21 Average Difference: -0.068 +/- 0.282 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.585 -0.322 RESID 2 (R): H 8.714 8.714 8.635 0.079 RESID 3 (S): HA 4.320 4.320 4.560 -0.240 RESID 3 (S): H 8.369 8.369 8.543 -0.174 RESID 4 (S): HA 4.317 4.317 4.458 -0.141 RESID 4 (S): H 8.318 8.318 7.907 0.411 RESID 5 (L): HA 4.160 4.160 4.507 -0.347 RESID 5 (L): H 8.125 8.125 7.353 0.772 RESID 6 (R): HA 4.107 4.107 4.530 -0.423 RESID 6 (R): H 8.154 8.154 8.360 -0.206 RESID 7 (S): HA 4.235 4.235 4.712 -0.477 RESID 7 (S): H 8.091 8.091 7.869 0.222 RESID 8 (R): HA 4.060 4.060 3.983 0.077 RESID 8 (R): H 8.166 8.166 8.109 0.057 RESID 9 (W): HA 4.570 4.570 4.778 -0.208 RESID 9 (W): H 7.934 7.934 7.515 0.419 RESID 10 (G): H 7.995 7.995 8.237 -0.242 RESID 11 (R): HA 4.024 4.024 4.374 -0.350 RESID 11 (R): H 7.931 7.931 7.814 0.117 RESID 12 (F): HA 4.447 4.447 4.177 0.270 RESID 12 (F): H 8.027 8.027 8.263 -0.236 RESID 13 (L): HA 4.106 4.106 3.872 0.234 RESID 13 (L): H 7.893 7.893 7.754 0.139 RESID 14 (L): HA 4.132 4.132 3.991 0.141 RESID 14 (L): H 7.920 7.920 7.865 0.055 RESID 15 (Q): HA 4.145 4.145 4.302 -0.157 RESID 15 (Q): H 8.117 8.117 8.176 -0.059 RESID 16 (R): HA 4.167 4.167 4.778 -0.611 RESID 16 (R): H 8.123 8.123 7.981 0.142 RESID 17 (G): H 8.252 8.252 8.367 -0.115 RESID 18 (S): HA 4.315 4.315 4.686 -0.371 RESID 18 (S): H 8.029 8.029 7.926 0.102 RESID 19 (W): HA 4.594 4.594 4.771 -0.177 RESID 19 (W): H 8.159 8.159 7.759 0.400 RESID 20 (T): HA 4.162 4.162 4.551 -0.389 RESID 20 (T): H 7.844 7.844 7.985 -0.141 RESID 21 (G): H 7.268 7.268 7.625 -0.357 RESID 22 (P): HA 4.287 4.287 4.317 -0.030 RESID 23 (R): HA 4.167 4.167 4.606 -0.439 RESID 23 (R): H 8.392 8.392 8.026 0.366 N HA C CA CB H RESID 3 (S): ----- -0.240 ----- ----- ----- -0.174 RESID 4 (S): ----- -0.141 ----- ----- ----- 0.411 RESID 5 (L): ----- -0.347 ----- ----- ----- 0.772 RESID 6 (R): ----- -0.423 ----- ----- ----- -0.206 RESID 7 (S): ----- -0.477 ----- ----- ----- 0.222 RESID 8 (R): ----- 0.077 ----- ----- ----- 0.057 RESID 9 (W): ----- -0.208 ----- ----- ----- 0.419 RESID 10 (G): ----- ----- ----- ----- ----- -0.242 RESID 11 (R): ----- -0.350 ----- ----- ----- 0.117 RESID 12 (F): ----- 0.270 ----- ----- ----- -0.236 RESID 13 (L): ----- 0.234 ----- ----- ----- 0.139 RESID 14 (L): ----- 0.141 ----- ----- ----- 0.055 RESID 15 (Q): ----- -0.157 ----- ----- ----- -0.059 RESID 16 (R): ----- -0.611 ----- ----- ----- 0.142 RESID 17 (G): ----- ----- ----- ----- ----- -0.115 RESID 18 (S): ----- -0.371 ----- ----- ----- 0.102 RESID 19 (W): ----- -0.177 ----- ----- ----- 0.400 RESID 20 (T): ----- -0.389 ----- ----- ----- -0.141 RESID 21 (G): ----- ----- ----- ----- ----- -0.357 RESID 22 (P): ----- -0.030 ----- ----- ----- ----- RESID 23 (R): ----- -0.439 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 25 Average Difference: 0.226 +/- 0.232 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: 0.285 ppm Count: 21 Average Difference: -0.083 +/- 0.280 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.072 0.191 RESID 2 (R): H 8.714 8.714 8.749 -0.035 RESID 3 (S): HA 4.320 4.320 4.380 -0.060 RESID 3 (S): H 8.369 8.369 8.409 -0.040 RESID 4 (S): HA 4.317 4.317 4.231 0.086 RESID 4 (S): H 8.318 8.318 8.431 -0.113 RESID 5 (L): HA 4.160 4.160 4.263 -0.103 RESID 5 (L): H 8.125 8.125 7.221 0.904 RESID 6 (R): HA 4.107 4.107 4.379 -0.272 RESID 6 (R): H 8.154 8.154 7.911 0.243 RESID 7 (S): HA 4.235 4.235 4.676 -0.441 RESID 7 (S): H 8.091 8.091 8.059 0.032 RESID 8 (R): HA 4.060 4.060 3.946 0.114 RESID 8 (R): H 8.166 8.166 7.963 0.203 RESID 9 (W): HA 4.570 4.570 4.768 -0.198 RESID 9 (W): H 7.934 7.934 7.665 0.269 RESID 10 (G): H 7.995 7.995 8.374 -0.379 RESID 11 (R): HA 4.024 4.024 4.339 -0.315 RESID 11 (R): H 7.931 7.931 7.783 0.148 RESID 12 (F): HA 4.447 4.447 4.240 0.207 RESID 12 (F): H 8.027 8.027 8.305 -0.278 RESID 13 (L): HA 4.106 4.106 3.868 0.238 RESID 13 (L): H 7.893 7.893 7.724 0.169 RESID 14 (L): HA 4.132 4.132 4.087 0.045 RESID 14 (L): H 7.920 7.920 7.987 -0.067 RESID 15 (Q): HA 4.145 4.145 4.255 -0.110 RESID 15 (Q): H 8.117 8.117 8.064 0.053 RESID 16 (R): HA 4.167 4.167 4.599 -0.432 RESID 16 (R): H 8.123 8.123 7.973 0.150 RESID 17 (G): H 8.252 8.252 8.411 -0.159 RESID 18 (S): HA 4.315 4.315 4.629 -0.314 RESID 18 (S): H 8.029 8.029 8.067 -0.038 RESID 19 (W): HA 4.594 4.594 4.779 -0.185 RESID 19 (W): H 8.159 8.159 7.795 0.364 RESID 20 (T): HA 4.162 4.162 4.514 -0.352 RESID 20 (T): H 7.844 7.844 7.905 -0.061 RESID 21 (G): H 7.268 7.268 7.952 -0.683 RESID 22 (P): HA 4.287 4.287 4.507 -0.220 RESID 23 (R): HA 4.167 4.167 4.538 -0.371 RESID 23 (R): H 8.392 8.392 8.572 -0.180 N HA C CA CB H RESID 3 (S): ----- -0.060 ----- ----- ----- -0.040 RESID 4 (S): ----- 0.086 ----- ----- ----- -0.113 RESID 5 (L): ----- -0.103 ----- ----- ----- 0.904 RESID 6 (R): ----- -0.272 ----- ----- ----- 0.243 RESID 7 (S): ----- -0.441 ----- ----- ----- 0.032 RESID 8 (R): ----- 0.114 ----- ----- ----- 0.203 RESID 9 (W): ----- -0.198 ----- ----- ----- 0.269 RESID 10 (G): ----- ----- ----- ----- ----- -0.379 RESID 11 (R): ----- -0.315 ----- ----- ----- 0.148 RESID 12 (F): ----- 0.207 ----- ----- ----- -0.278 RESID 13 (L): ----- 0.238 ----- ----- ----- 0.169 RESID 14 (L): ----- 0.045 ----- ----- ----- -0.067 RESID 15 (Q): ----- -0.110 ----- ----- ----- 0.053 RESID 16 (R): ----- -0.432 ----- ----- ----- 0.150 RESID 17 (G): ----- ----- ----- ----- ----- -0.159 RESID 18 (S): ----- -0.314 ----- ----- ----- -0.038 RESID 19 (W): ----- -0.185 ----- ----- ----- 0.364 RESID 20 (T): ----- -0.352 ----- ----- ----- -0.061 RESID 21 (G): ----- ----- ----- ----- ----- -0.683 RESID 22 (P): ----- -0.220 ----- ----- ----- ----- RESID 23 (R): ----- -0.371 ----- ----- ----- -0.180 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: 25 Average Difference: 0.151 +/- 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: 0.306 ppm Count: 21 Average Difference: -0.024 +/- 0.313 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.583 -0.320 RESID 2 (R): H 8.714 8.714 7.982 0.732 RESID 3 (S): HA 4.320 4.320 4.212 0.108 RESID 3 (S): H 8.369 8.369 8.469 -0.100 RESID 4 (S): HA 4.317 4.317 4.531 -0.214 RESID 4 (S): H 8.318 8.318 8.227 0.091 RESID 5 (L): HA 4.160 4.160 4.592 -0.432 RESID 5 (L): H 8.125 8.125 7.525 0.600 RESID 6 (R): HA 4.107 4.107 4.527 -0.420 RESID 6 (R): H 8.154 8.154 8.306 -0.152 RESID 7 (S): HA 4.235 4.235 4.638 -0.403 RESID 7 (S): H 8.091 8.091 7.953 0.138 RESID 8 (R): HA 4.060 4.060 3.982 0.078 RESID 8 (R): H 8.166 8.166 8.142 0.024 RESID 9 (W): HA 4.570 4.570 4.835 -0.265 RESID 9 (W): H 7.934 7.934 7.627 0.307 RESID 10 (G): H 7.995 7.995 8.328 -0.333 RESID 11 (R): HA 4.024 4.024 4.417 -0.393 RESID 11 (R): H 7.931 7.931 7.893 0.038 RESID 12 (F): HA 4.447 4.447 4.299 0.148 RESID 12 (F): H 8.027 8.027 8.034 -0.007 RESID 13 (L): HA 4.106 4.106 3.898 0.208 RESID 13 (L): H 7.893 7.893 7.665 0.228 RESID 14 (L): HA 4.132 4.132 4.081 0.051 RESID 14 (L): H 7.920 7.920 8.114 -0.194 RESID 15 (Q): HA 4.145 4.145 4.252 -0.107 RESID 15 (Q): H 8.117 8.117 8.303 -0.186 RESID 16 (R): HA 4.167 4.167 4.577 -0.410 RESID 16 (R): H 8.123 8.123 8.009 0.114 RESID 17 (G): H 8.252 8.252 8.427 -0.175 RESID 18 (S): HA 4.315 4.315 4.646 -0.331 RESID 18 (S): H 8.029 8.029 8.091 -0.062 RESID 19 (W): HA 4.594 4.594 4.797 -0.203 RESID 19 (W): H 8.159 8.159 7.828 0.331 RESID 20 (T): HA 4.162 4.162 4.356 -0.194 RESID 20 (T): H 7.844 7.844 8.082 -0.238 RESID 21 (G): H 7.268 7.268 7.163 0.105 RESID 22 (P): HA 4.287 4.287 4.378 -0.091 RESID 23 (R): HA 4.167 4.167 4.487 -0.320 RESID 23 (R): H 8.392 8.392 8.399 -0.007 N HA C CA CB H RESID 3 (S): ----- 0.108 ----- ----- ----- -0.100 RESID 4 (S): ----- -0.214 ----- ----- ----- 0.091 RESID 5 (L): ----- -0.432 ----- ----- ----- 0.600 RESID 6 (R): ----- -0.420 ----- ----- ----- -0.152 RESID 7 (S): ----- -0.403 ----- ----- ----- 0.138 RESID 8 (R): ----- 0.078 ----- ----- ----- 0.024 RESID 9 (W): ----- -0.265 ----- ----- ----- 0.307 RESID 10 (G): ----- ----- ----- ----- ----- -0.333 RESID 11 (R): ----- -0.393 ----- ----- ----- 0.038 RESID 12 (F): ----- 0.148 ----- ----- ----- -0.007 RESID 13 (L): ----- 0.208 ----- ----- ----- 0.228 RESID 14 (L): ----- 0.051 ----- ----- ----- -0.194 RESID 15 (Q): ----- -0.107 ----- ----- ----- -0.186 RESID 16 (R): ----- -0.410 ----- ----- ----- 0.114 RESID 17 (G): ----- ----- ----- ----- ----- -0.175 RESID 18 (S): ----- -0.331 ----- ----- ----- -0.062 RESID 19 (W): ----- -0.203 ----- ----- ----- 0.331 RESID 20 (T): ----- -0.194 ----- ----- ----- -0.238 RESID 21 (G): ----- ----- ----- ----- ----- 0.105 RESID 22 (P): ----- -0.091 ----- ----- ----- ----- RESID 23 (R): ----- -0.320 ----- ----- ----- -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: 0.266 ppm Count: 25 Average Difference: 0.184 +/- 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: 0.268 ppm Count: 21 Average Difference: -0.060 +/- 0.268 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.433 -0.170 RESID 2 (R): H 8.714 8.714 8.595 0.119 RESID 3 (S): HA 4.320 4.320 4.559 -0.239 RESID 3 (S): H 8.369 8.369 8.224 0.145 RESID 4 (S): HA 4.317 4.317 4.540 -0.224 RESID 4 (S): H 8.318 8.318 8.184 0.134 RESID 5 (L): HA 4.160 4.160 4.530 -0.370 RESID 5 (L): H 8.125 8.125 7.320 0.805 RESID 6 (R): HA 4.107 4.107 4.333 -0.226 RESID 6 (R): H 8.154 8.154 7.929 0.225 RESID 7 (S): HA 4.235 4.235 4.571 -0.336 RESID 7 (S): H 8.091 8.091 8.005 0.086 RESID 8 (R): HA 4.060 4.060 3.949 0.111 RESID 8 (R): H 8.166 8.166 8.364 -0.198 RESID 9 (W): HA 4.570 4.570 4.828 -0.258 RESID 9 (W): H 7.934 7.934 7.567 0.367 RESID 10 (G): H 7.995 7.995 8.321 -0.326 RESID 11 (R): HA 4.024 4.024 4.318 -0.294 RESID 11 (R): H 7.931 7.931 7.631 0.300 RESID 12 (F): HA 4.447 4.447 4.239 0.208 RESID 12 (F): H 8.027 8.027 8.064 -0.037 RESID 13 (L): HA 4.106 4.106 3.886 0.220 RESID 13 (L): H 7.893 7.893 7.676 0.217 RESID 14 (L): HA 4.132 4.132 4.056 0.076 RESID 14 (L): H 7.920 7.920 7.378 0.542 RESID 15 (Q): HA 4.145 4.145 4.216 -0.071 RESID 15 (Q): H 8.117 8.117 8.146 -0.029 RESID 16 (R): HA 4.167 4.167 4.553 -0.386 RESID 16 (R): H 8.123 8.123 7.817 0.306 RESID 17 (G): H 8.252 8.252 8.354 -0.102 RESID 18 (S): HA 4.315 4.315 4.617 -0.302 RESID 18 (S): H 8.029 8.029 8.003 0.026 RESID 19 (W): HA 4.594 4.594 4.783 -0.189 RESID 19 (W): H 8.159 8.159 7.886 0.273 RESID 20 (T): HA 4.162 4.162 4.509 -0.347 RESID 20 (T): H 7.844 7.844 8.273 -0.429 RESID 21 (G): H 7.268 7.268 7.118 0.150 RESID 22 (P): HA 4.287 4.287 4.421 -0.134 RESID 23 (R): HA 4.167 4.167 4.310 -0.143 RESID 23 (R): H 8.392 8.392 8.852 -0.460 N HA C CA CB H RESID 3 (S): ----- -0.239 ----- ----- ----- 0.145 RESID 4 (S): ----- -0.224 ----- ----- ----- 0.134 RESID 5 (L): ----- -0.370 ----- ----- ----- 0.805 RESID 6 (R): ----- -0.226 ----- ----- ----- 0.225 RESID 7 (S): ----- -0.336 ----- ----- ----- 0.086 RESID 8 (R): ----- 0.111 ----- ----- ----- -0.198 RESID 9 (W): ----- -0.258 ----- ----- ----- 0.367 RESID 10 (G): ----- ----- ----- ----- ----- -0.326 RESID 11 (R): ----- -0.294 ----- ----- ----- 0.300 RESID 12 (F): ----- 0.208 ----- ----- ----- -0.037 RESID 13 (L): ----- 0.220 ----- ----- ----- 0.217 RESID 14 (L): ----- 0.076 ----- ----- ----- 0.542 RESID 15 (Q): ----- -0.071 ----- ----- ----- -0.029 RESID 16 (R): ----- -0.386 ----- ----- ----- 0.306 RESID 17 (G): ----- ----- ----- ----- ----- -0.102 RESID 18 (S): ----- -0.302 ----- ----- ----- 0.026 RESID 19 (W): ----- -0.189 ----- ----- ----- 0.273 RESID 20 (T): ----- -0.347 ----- ----- ----- -0.429 RESID 21 (G): ----- ----- ----- ----- ----- 0.150 RESID 22 (P): ----- -0.134 ----- ----- ----- ----- RESID 23 (R): ----- -0.143 ----- ----- ----- -0.460 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: 25 Average Difference: 0.170 +/- 0.182 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: 0.314 ppm Count: 21 Average Difference: -0.101 +/- 0.305 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.512 -0.249 RESID 2 (R): H 8.714 8.714 8.489 0.225 RESID 3 (S): HA 4.320 4.320 4.200 0.120 RESID 3 (S): H 8.369 8.369 8.511 -0.142 RESID 4 (S): HA 4.317 4.317 4.425 -0.108 RESID 4 (S): H 8.318 8.318 8.239 0.079 RESID 5 (L): HA 4.160 4.160 4.464 -0.304 RESID 5 (L): H 8.125 8.125 7.389 0.736 RESID 6 (R): HA 4.107 4.107 4.460 -0.353 RESID 6 (R): H 8.154 8.154 8.095 0.059 RESID 7 (S): HA 4.235 4.235 4.664 -0.429 RESID 7 (S): H 8.091 8.091 7.891 0.200 RESID 8 (R): HA 4.060 4.060 3.960 0.100 RESID 8 (R): H 8.166 8.166 8.134 0.032 RESID 9 (W): HA 4.570 4.570 4.821 -0.251 RESID 9 (W): H 7.934 7.934 7.580 0.354 RESID 10 (G): H 7.995 7.995 8.337 -0.342 RESID 11 (R): HA 4.024 4.024 4.375 -0.351 RESID 11 (R): H 7.931 7.931 7.858 0.073 RESID 12 (F): HA 4.447 4.447 4.207 0.240 RESID 12 (F): H 8.027 8.027 8.004 0.023 RESID 13 (L): HA 4.106 4.106 3.848 0.258 RESID 13 (L): H 7.893 7.893 7.724 0.169 RESID 14 (L): HA 4.132 4.132 3.983 0.149 RESID 14 (L): H 7.920 7.920 7.390 0.530 RESID 15 (Q): HA 4.145 4.145 4.230 -0.085 RESID 15 (Q): H 8.117 8.117 8.156 -0.039 RESID 16 (R): HA 4.167 4.167 4.571 -0.404 RESID 16 (R): H 8.123 8.123 7.823 0.300 RESID 17 (G): H 8.252 8.252 8.531 -0.279 RESID 18 (S): HA 4.315 4.315 4.696 -0.381 RESID 18 (S): H 8.029 8.029 7.840 0.189 RESID 19 (W): HA 4.594 4.594 4.798 -0.204 RESID 19 (W): H 8.159 8.159 7.816 0.343 RESID 20 (T): HA 4.162 4.162 4.585 -0.422 RESID 20 (T): H 7.844 7.844 8.179 -0.335 RESID 21 (G): H 7.268 7.268 7.248 0.020 RESID 22 (P): HA 4.287 4.287 4.344 -0.057 RESID 23 (R): HA 4.167 4.167 4.493 -0.326 RESID 23 (R): H 8.392 8.392 7.929 0.463 N HA C CA CB H RESID 3 (S): ----- 0.120 ----- ----- ----- -0.142 RESID 4 (S): ----- -0.108 ----- ----- ----- 0.079 RESID 5 (L): ----- -0.304 ----- ----- ----- 0.736 RESID 6 (R): ----- -0.353 ----- ----- ----- 0.059 RESID 7 (S): ----- -0.429 ----- ----- ----- 0.200 RESID 8 (R): ----- 0.100 ----- ----- ----- 0.032 RESID 9 (W): ----- -0.251 ----- ----- ----- 0.354 RESID 10 (G): ----- ----- ----- ----- ----- -0.342 RESID 11 (R): ----- -0.351 ----- ----- ----- 0.073 RESID 12 (F): ----- 0.240 ----- ----- ----- 0.023 RESID 13 (L): ----- 0.258 ----- ----- ----- 0.169 RESID 14 (L): ----- 0.149 ----- ----- ----- 0.530 RESID 15 (Q): ----- -0.085 ----- ----- ----- -0.039 RESID 16 (R): ----- -0.404 ----- ----- ----- 0.300 RESID 17 (G): ----- ----- ----- ----- ----- -0.279 RESID 18 (S): ----- -0.381 ----- ----- ----- 0.189 RESID 19 (W): ----- -0.204 ----- ----- ----- 0.343 RESID 20 (T): ----- -0.422 ----- ----- ----- -0.335 RESID 21 (G): ----- ----- ----- ----- ----- 0.020 RESID 22 (P): ----- -0.057 ----- ----- ----- ----- RESID 23 (R): ----- -0.326 ----- ----- ----- 0.463 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: 25 Average Difference: 0.174 +/- 0.215 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: 21 Average Difference: -0.126 +/- 0.277 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.499 -0.236 RESID 2 (R): H 8.714 8.714 8.508 0.206 RESID 3 (S): HA 4.320 4.320 4.505 -0.185 RESID 3 (S): H 8.369 8.369 8.514 -0.145 RESID 4 (S): HA 4.317 4.317 4.449 -0.132 RESID 4 (S): H 8.318 8.318 8.056 0.262 RESID 5 (L): HA 4.160 4.160 4.523 -0.363 RESID 5 (L): H 8.125 8.125 7.270 0.855 RESID 6 (R): HA 4.107 4.107 4.564 -0.457 RESID 6 (R): H 8.154 8.154 8.056 0.098 RESID 7 (S): HA 4.235 4.235 4.643 -0.408 RESID 7 (S): H 8.091 8.091 8.000 0.091 RESID 8 (R): HA 4.060 4.060 3.962 0.098 RESID 8 (R): H 8.166 8.166 8.311 -0.145 RESID 9 (W): HA 4.570 4.570 4.824 -0.254 RESID 9 (W): H 7.934 7.934 7.584 0.350 RESID 10 (G): H 7.995 7.995 8.352 -0.357 RESID 11 (R): HA 4.024 4.024 4.390 -0.366 RESID 11 (R): H 7.931 7.931 7.830 0.101 RESID 12 (F): HA 4.447 4.447 4.230 0.217 RESID 12 (F): H 8.027 8.027 8.055 -0.028 RESID 13 (L): HA 4.106 4.106 3.930 0.176 RESID 13 (L): H 7.893 7.893 7.747 0.146 RESID 14 (L): HA 4.132 4.132 4.090 0.042 RESID 14 (L): H 7.920 7.920 8.113 -0.193 RESID 15 (Q): HA 4.145 4.145 4.206 -0.061 RESID 15 (Q): H 8.117 8.117 8.081 0.036 RESID 16 (R): HA 4.167 4.167 4.588 -0.421 RESID 16 (R): H 8.123 8.123 7.789 0.334 RESID 17 (G): H 8.252 8.252 8.518 -0.266 RESID 18 (S): HA 4.315 4.315 4.621 -0.306 RESID 18 (S): H 8.029 8.029 7.994 0.035 RESID 19 (W): HA 4.594 4.594 4.807 -0.213 RESID 19 (W): H 8.159 8.159 7.869 0.290 RESID 20 (T): HA 4.162 4.162 4.373 -0.211 RESID 20 (T): H 7.844 7.844 7.912 -0.068 RESID 21 (G): H 7.268 7.268 7.321 -0.053 RESID 22 (P): HA 4.287 4.287 4.335 -0.048 RESID 23 (R): HA 4.167 4.167 4.234 -0.067 RESID 23 (R): H 8.392 8.392 8.186 0.206 N HA C CA CB H RESID 3 (S): ----- -0.185 ----- ----- ----- -0.145 RESID 4 (S): ----- -0.132 ----- ----- ----- 0.262 RESID 5 (L): ----- -0.363 ----- ----- ----- 0.855 RESID 6 (R): ----- -0.457 ----- ----- ----- 0.098 RESID 7 (S): ----- -0.408 ----- ----- ----- 0.091 RESID 8 (R): ----- 0.098 ----- ----- ----- -0.145 RESID 9 (W): ----- -0.254 ----- ----- ----- 0.350 RESID 10 (G): ----- ----- ----- ----- ----- -0.357 RESID 11 (R): ----- -0.366 ----- ----- ----- 0.101 RESID 12 (F): ----- 0.217 ----- ----- ----- -0.028 RESID 13 (L): ----- 0.176 ----- ----- ----- 0.146 RESID 14 (L): ----- 0.042 ----- ----- ----- -0.193 RESID 15 (Q): ----- -0.061 ----- ----- ----- 0.036 RESID 16 (R): ----- -0.421 ----- ----- ----- 0.334 RESID 17 (G): ----- ----- ----- ----- ----- -0.266 RESID 18 (S): ----- -0.306 ----- ----- ----- 0.035 RESID 19 (W): ----- -0.213 ----- ----- ----- 0.290 RESID 20 (T): ----- -0.211 ----- ----- ----- -0.068 RESID 21 (G): ----- ----- ----- ----- ----- -0.053 RESID 22 (P): ----- -0.048 ----- ----- ----- ----- RESID 23 (R): ----- -0.067 ----- ----- ----- 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 25 Average Difference: 0.155 +/- 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: 0.271 ppm Count: 21 Average Difference: -0.084 +/- 0.264 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.568 -0.305 RESID 2 (R): H 8.714 8.714 8.093 0.621 RESID 3 (S): HA 4.320 4.320 4.207 0.113 RESID 3 (S): H 8.369 8.369 8.911 -0.542 RESID 4 (S): HA 4.317 4.317 4.553 -0.236 RESID 4 (S): H 8.318 8.318 8.240 0.078 RESID 5 (L): HA 4.160 4.160 4.647 -0.487 RESID 5 (L): H 8.125 8.125 7.521 0.604 RESID 6 (R): HA 4.107 4.107 4.463 -0.356 RESID 6 (R): H 8.154 8.154 8.323 -0.169 RESID 7 (S): HA 4.235 4.235 4.596 -0.361 RESID 7 (S): H 8.091 8.091 7.942 0.149 RESID 8 (R): HA 4.060 4.060 4.013 0.047 RESID 8 (R): H 8.166 8.166 8.143 0.024 RESID 9 (W): HA 4.570 4.570 4.726 -0.156 RESID 9 (W): H 7.934 7.934 7.539 0.395 RESID 10 (G): H 7.995 7.995 8.314 -0.319 RESID 11 (R): HA 4.024 4.024 4.274 -0.250 RESID 11 (R): H 7.931 7.931 7.656 0.275 RESID 12 (F): HA 4.447 4.447 4.169 0.278 RESID 12 (F): H 8.027 8.027 7.900 0.127 RESID 13 (L): HA 4.106 4.106 4.202 -0.096 RESID 13 (L): H 7.893 7.893 7.789 0.104 RESID 14 (L): HA 4.132 4.132 4.093 0.039 RESID 14 (L): H 7.920 7.920 7.468 0.452 RESID 15 (Q): HA 4.145 4.145 4.187 -0.042 RESID 15 (Q): H 8.117 8.117 8.174 -0.057 RESID 16 (R): HA 4.167 4.167 4.616 -0.449 RESID 16 (R): H 8.123 8.123 7.919 0.204 RESID 17 (G): H 8.252 8.252 8.423 -0.171 RESID 18 (S): HA 4.315 4.315 4.628 -0.313 RESID 18 (S): H 8.029 8.029 8.029 -0.000 RESID 19 (W): HA 4.594 4.594 4.795 -0.201 RESID 19 (W): H 8.159 8.159 7.895 0.264 RESID 20 (T): HA 4.162 4.162 4.380 -0.218 RESID 20 (T): H 7.844 7.844 7.948 -0.104 RESID 21 (G): H 7.268 7.268 7.374 -0.106 RESID 22 (P): HA 4.287 4.287 4.323 -0.036 RESID 23 (R): HA 4.167 4.167 4.149 0.018 RESID 23 (R): H 8.392 8.392 8.618 -0.226 N HA C CA CB H RESID 3 (S): ----- 0.113 ----- ----- ----- -0.542 RESID 4 (S): ----- -0.236 ----- ----- ----- 0.078 RESID 5 (L): ----- -0.487 ----- ----- ----- 0.604 RESID 6 (R): ----- -0.356 ----- ----- ----- -0.169 RESID 7 (S): ----- -0.361 ----- ----- ----- 0.149 RESID 8 (R): ----- 0.047 ----- ----- ----- 0.024 RESID 9 (W): ----- -0.156 ----- ----- ----- 0.395 RESID 10 (G): ----- ----- ----- ----- ----- -0.319 RESID 11 (R): ----- -0.250 ----- ----- ----- 0.275 RESID 12 (F): ----- 0.278 ----- ----- ----- 0.127 RESID 13 (L): ----- -0.096 ----- ----- ----- 0.104 RESID 14 (L): ----- 0.039 ----- ----- ----- 0.452 RESID 15 (Q): ----- -0.042 ----- ----- ----- -0.057 RESID 16 (R): ----- -0.449 ----- ----- ----- 0.204 RESID 17 (G): ----- ----- ----- ----- ----- -0.171 RESID 18 (S): ----- -0.313 ----- ----- ----- -0.000 RESID 19 (W): ----- -0.201 ----- ----- ----- 0.264 RESID 20 (T): ----- -0.218 ----- ----- ----- -0.104 RESID 21 (G): ----- ----- ----- ----- ----- -0.106 RESID 22 (P): ----- -0.036 ----- ----- ----- ----- RESID 23 (R): ----- 0.018 ----- ----- ----- -0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 25 Average Difference: 0.150 +/- 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: 0.299 ppm Count: 21 Average Difference: -0.076 +/- 0.297 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.447 -0.184 RESID 2 (R): H 8.714 8.714 8.661 0.053 RESID 3 (S): HA 4.320 4.320 4.274 0.046 RESID 3 (S): H 8.369 8.369 8.117 0.252 RESID 4 (S): HA 4.317 4.317 4.587 -0.270 RESID 4 (S): H 8.318 8.318 8.152 0.166 RESID 5 (L): HA 4.160 4.160 4.628 -0.468 RESID 5 (L): H 8.125 8.125 7.477 0.648 RESID 6 (R): HA 4.107 4.107 4.387 -0.280 RESID 6 (R): H 8.154 8.154 8.369 -0.215 RESID 7 (S): HA 4.235 4.235 4.674 -0.439 RESID 7 (S): H 8.091 8.091 7.769 0.322 RESID 8 (R): HA 4.060 4.060 3.962 0.098 RESID 8 (R): H 8.166 8.166 8.102 0.064 RESID 9 (W): HA 4.570 4.570 4.855 -0.285 RESID 9 (W): H 7.934 7.934 7.504 0.430 RESID 10 (G): H 7.995 7.995 8.247 -0.252 RESID 11 (R): HA 4.024 4.024 4.285 -0.261 RESID 11 (R): H 7.931 7.931 7.724 0.207 RESID 12 (F): HA 4.447 4.447 4.156 0.291 RESID 12 (F): H 8.027 8.027 7.989 0.038 RESID 13 (L): HA 4.106 4.106 3.808 0.298 RESID 13 (L): H 7.893 7.893 7.769 0.124 RESID 14 (L): HA 4.132 4.132 4.061 0.071 RESID 14 (L): H 7.920 7.920 7.720 0.200 RESID 15 (Q): HA 4.145 4.145 4.205 -0.060 RESID 15 (Q): H 8.117 8.117 8.117 -0.000 RESID 16 (R): HA 4.167 4.167 4.575 -0.408 RESID 16 (R): H 8.123 8.123 7.741 0.382 RESID 17 (G): H 8.252 8.252 8.486 -0.234 RESID 18 (S): HA 4.315 4.315 4.616 -0.301 RESID 18 (S): H 8.029 8.029 7.986 0.043 RESID 19 (W): HA 4.594 4.594 4.770 -0.176 RESID 19 (W): H 8.159 8.159 7.851 0.308 RESID 20 (T): HA 4.162 4.162 4.514 -0.352 RESID 20 (T): H 7.844 7.844 8.269 -0.425 RESID 21 (G): H 7.268 7.268 7.095 0.173 RESID 22 (P): HA 4.287 4.287 4.277 0.010 RESID 23 (R): HA 4.167 4.167 4.037 0.130 RESID 23 (R): H 8.392 8.392 8.403 -0.011 N HA C CA CB H RESID 3 (S): ----- 0.046 ----- ----- ----- 0.252 RESID 4 (S): ----- -0.270 ----- ----- ----- 0.166 RESID 5 (L): ----- -0.468 ----- ----- ----- 0.648 RESID 6 (R): ----- -0.280 ----- ----- ----- -0.215 RESID 7 (S): ----- -0.439 ----- ----- ----- 0.322 RESID 8 (R): ----- 0.098 ----- ----- ----- 0.064 RESID 9 (W): ----- -0.285 ----- ----- ----- 0.430 RESID 10 (G): ----- ----- ----- ----- ----- -0.252 RESID 11 (R): ----- -0.261 ----- ----- ----- 0.207 RESID 12 (F): ----- 0.291 ----- ----- ----- 0.038 RESID 13 (L): ----- 0.298 ----- ----- ----- 0.124 RESID 14 (L): ----- 0.071 ----- ----- ----- 0.200 RESID 15 (Q): ----- -0.060 ----- ----- ----- -0.000 RESID 16 (R): ----- -0.408 ----- ----- ----- 0.382 RESID 17 (G): ----- ----- ----- ----- ----- -0.234 RESID 18 (S): ----- -0.301 ----- ----- ----- 0.043 RESID 19 (W): ----- -0.176 ----- ----- ----- 0.308 RESID 20 (T): ----- -0.352 ----- ----- ----- -0.425 RESID 21 (G): ----- ----- ----- ----- ----- 0.173 RESID 22 (P): ----- 0.010 ----- ----- ----- ----- RESID 23 (R): ----- 0.130 ----- ----- ----- -0.011 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 25 Average Difference: 0.143 +/- 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: 0.269 ppm Count: 21 Average Difference: -0.108 +/- 0.253 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.414 -0.151 RESID 2 (R): H 8.714 8.714 8.693 0.021 RESID 3 (S): HA 4.320 4.320 4.205 0.115 RESID 3 (S): H 8.369 8.369 8.112 0.257 RESID 4 (S): HA 4.317 4.317 4.375 -0.058 RESID 4 (S): H 8.318 8.318 8.019 0.299 RESID 5 (L): HA 4.160 4.160 4.468 -0.308 RESID 5 (L): H 8.125 8.125 7.479 0.646 RESID 6 (R): HA 4.107 4.107 4.503 -0.396 RESID 6 (R): H 8.154 8.154 8.219 -0.065 RESID 7 (S): HA 4.235 4.235 4.751 -0.516 RESID 7 (S): H 8.091 8.091 7.855 0.236 RESID 8 (R): HA 4.060 4.060 3.969 0.091 RESID 8 (R): H 8.166 8.166 8.121 0.045 RESID 9 (W): HA 4.570 4.570 4.828 -0.258 RESID 9 (W): H 7.934 7.934 7.564 0.370 RESID 10 (G): H 7.995 7.995 8.358 -0.363 RESID 11 (R): HA 4.024 4.024 4.357 -0.333 RESID 11 (R): H 7.931 7.931 7.866 0.065 RESID 12 (F): HA 4.447 4.447 4.191 0.256 RESID 12 (F): H 8.027 8.027 8.273 -0.246 RESID 13 (L): HA 4.106 4.106 3.928 0.178 RESID 13 (L): H 7.893 7.893 7.850 0.043 RESID 14 (L): HA 4.132 4.132 4.298 -0.166 RESID 14 (L): H 7.920 7.920 8.070 -0.150 RESID 15 (Q): HA 4.145 4.145 4.211 -0.066 RESID 15 (Q): H 8.117 8.117 8.244 -0.127 RESID 16 (R): HA 4.167 4.167 4.551 -0.384 RESID 16 (R): H 8.123 8.123 7.463 0.660 RESID 17 (G): H 8.252 8.252 8.338 -0.086 RESID 18 (S): HA 4.315 4.315 4.613 -0.298 RESID 18 (S): H 8.029 8.029 8.022 0.007 RESID 19 (W): HA 4.594 4.594 4.764 -0.170 RESID 19 (W): H 8.159 8.159 7.847 0.312 RESID 20 (T): HA 4.162 4.162 4.519 -0.357 RESID 20 (T): H 7.844 7.844 8.293 -0.449 RESID 21 (G): H 7.268 7.268 6.990 0.278 RESID 22 (P): HA 4.287 4.287 4.400 -0.113 RESID 23 (R): HA 4.167 4.167 4.705 -0.538 RESID 23 (R): H 8.392 8.392 8.420 -0.028 N HA C CA CB H RESID 3 (S): ----- 0.115 ----- ----- ----- 0.257 RESID 4 (S): ----- -0.058 ----- ----- ----- 0.299 RESID 5 (L): ----- -0.308 ----- ----- ----- 0.646 RESID 6 (R): ----- -0.396 ----- ----- ----- -0.065 RESID 7 (S): ----- -0.516 ----- ----- ----- 0.236 RESID 8 (R): ----- 0.091 ----- ----- ----- 0.045 RESID 9 (W): ----- -0.258 ----- ----- ----- 0.370 RESID 10 (G): ----- ----- ----- ----- ----- -0.363 RESID 11 (R): ----- -0.333 ----- ----- ----- 0.065 RESID 12 (F): ----- 0.256 ----- ----- ----- -0.246 RESID 13 (L): ----- 0.178 ----- ----- ----- 0.043 RESID 14 (L): ----- -0.166 ----- ----- ----- -0.150 RESID 15 (Q): ----- -0.066 ----- ----- ----- -0.127 RESID 16 (R): ----- -0.384 ----- ----- ----- 0.660 RESID 17 (G): ----- ----- ----- ----- ----- -0.086 RESID 18 (S): ----- -0.298 ----- ----- ----- 0.007 RESID 19 (W): ----- -0.170 ----- ----- ----- 0.312 RESID 20 (T): ----- -0.357 ----- ----- ----- -0.449 RESID 21 (G): ----- ----- ----- ----- ----- 0.278 RESID 22 (P): ----- -0.113 ----- ----- ----- ----- RESID 23 (R): ----- -0.538 ----- ----- ----- -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: 0.280 ppm Count: 25 Average Difference: 0.184 +/- 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: 0.295 ppm Count: 21 Average Difference: -0.082 +/- 0.290 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.213 0.050 RESID 2 (R): H 8.714 8.714 8.465 0.249 RESID 3 (S): HA 4.320 4.320 4.617 -0.297 RESID 3 (S): H 8.369 8.369 8.329 0.040 RESID 4 (S): HA 4.317 4.317 4.550 -0.233 RESID 4 (S): H 8.318 8.318 8.130 0.188 RESID 5 (L): HA 4.160 4.160 4.414 -0.254 RESID 5 (L): H 8.125 8.125 7.313 0.812 RESID 6 (R): HA 4.107 4.107 4.328 -0.221 RESID 6 (R): H 8.154 8.154 7.753 0.401 RESID 7 (S): HA 4.235 4.235 4.558 -0.323 RESID 7 (S): H 8.091 8.091 8.119 -0.028 RESID 8 (R): HA 4.060 4.060 3.985 0.075 RESID 8 (R): H 8.166 8.166 8.345 -0.179 RESID 9 (W): HA 4.570 4.570 4.734 -0.164 RESID 9 (W): H 7.934 7.934 7.538 0.396 RESID 10 (G): H 7.995 7.995 8.208 -0.213 RESID 11 (R): HA 4.024 4.024 4.350 -0.326 RESID 11 (R): H 7.931 7.931 7.828 0.103 RESID 12 (F): HA 4.447 4.447 4.371 0.076 RESID 12 (F): H 8.027 8.027 8.069 -0.042 RESID 13 (L): HA 4.106 4.106 4.223 -0.117 RESID 13 (L): H 7.893 7.893 7.938 -0.045 RESID 14 (L): HA 4.132 4.132 4.070 0.062 RESID 14 (L): H 7.920 7.920 7.695 0.225 RESID 15 (Q): HA 4.145 4.145 4.205 -0.060 RESID 15 (Q): H 8.117 8.117 8.305 -0.188 RESID 16 (R): HA 4.167 4.167 4.670 -0.503 RESID 16 (R): H 8.123 8.123 7.556 0.567 RESID 17 (G): H 8.252 8.252 8.462 -0.210 RESID 18 (S): HA 4.315 4.315 4.702 -0.387 RESID 18 (S): H 8.029 8.029 7.887 0.142 RESID 19 (W): HA 4.594 4.594 4.807 -0.213 RESID 19 (W): H 8.159 8.159 7.809 0.350 RESID 20 (T): HA 4.162 4.162 4.556 -0.395 RESID 20 (T): H 7.844 7.844 8.195 -0.351 RESID 21 (G): H 7.268 7.268 7.197 0.071 RESID 22 (P): HA 4.287 4.287 4.305 -0.018 RESID 23 (R): HA 4.167 4.167 4.425 -0.258 RESID 23 (R): H 8.392 8.392 8.053 0.339 N HA C CA CB H RESID 3 (S): ----- -0.297 ----- ----- ----- 0.040 RESID 4 (S): ----- -0.233 ----- ----- ----- 0.188 RESID 5 (L): ----- -0.254 ----- ----- ----- 0.812 RESID 6 (R): ----- -0.221 ----- ----- ----- 0.401 RESID 7 (S): ----- -0.323 ----- ----- ----- -0.028 RESID 8 (R): ----- 0.075 ----- ----- ----- -0.179 RESID 9 (W): ----- -0.164 ----- ----- ----- 0.396 RESID 10 (G): ----- ----- ----- ----- ----- -0.213 RESID 11 (R): ----- -0.326 ----- ----- ----- 0.103 RESID 12 (F): ----- 0.076 ----- ----- ----- -0.042 RESID 13 (L): ----- -0.117 ----- ----- ----- -0.045 RESID 14 (L): ----- 0.062 ----- ----- ----- 0.225 RESID 15 (Q): ----- -0.060 ----- ----- ----- -0.188 RESID 16 (R): ----- -0.503 ----- ----- ----- 0.567 RESID 17 (G): ----- ----- ----- ----- ----- -0.210 RESID 18 (S): ----- -0.387 ----- ----- ----- 0.142 RESID 19 (W): ----- -0.213 ----- ----- ----- 0.350 RESID 20 (T): ----- -0.395 ----- ----- ----- -0.351 RESID 21 (G): ----- ----- ----- ----- ----- 0.071 RESID 22 (P): ----- -0.018 ----- ----- ----- ----- RESID 23 (R): ----- -0.258 ----- ----- ----- 0.339 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: 25 Average Difference: 0.189 +/- 0.166 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: 0.309 ppm Count: 21 Average Difference: -0.125 +/- 0.290 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.572 -0.309 RESID 2 (R): H 8.714 8.714 8.425 0.289 RESID 3 (S): HA 4.320 4.320 4.624 -0.304 RESID 3 (S): H 8.369 8.369 8.811 -0.442 RESID 4 (S): HA 4.317 4.317 4.631 -0.314 RESID 4 (S): H 8.318 8.318 8.166 0.152 RESID 5 (L): HA 4.160 4.160 4.368 -0.208 RESID 5 (L): H 8.125 8.125 7.302 0.823 RESID 6 (R): HA 4.107 4.107 4.353 -0.246 RESID 6 (R): H 8.154 8.154 7.785 0.369 RESID 7 (S): HA 4.235 4.235 4.558 -0.323 RESID 7 (S): H 8.091 8.091 8.106 -0.015 RESID 8 (R): HA 4.060 4.060 3.993 0.067 RESID 8 (R): H 8.166 8.166 8.325 -0.159 RESID 9 (W): HA 4.570 4.570 4.738 -0.168 RESID 9 (W): H 7.934 7.934 7.532 0.402 RESID 10 (G): H 7.995 7.995 8.315 -0.320 RESID 11 (R): HA 4.024 4.024 4.434 -0.410 RESID 11 (R): H 7.931 7.931 7.856 0.075 RESID 12 (F): HA 4.447 4.447 4.319 0.128 RESID 12 (F): H 8.027 8.027 7.972 0.055 RESID 13 (L): HA 4.106 4.106 4.199 -0.093 RESID 13 (L): H 7.893 7.893 7.706 0.187 RESID 14 (L): HA 4.132 4.132 4.075 0.057 RESID 14 (L): H 7.920 7.920 8.113 -0.193 RESID 15 (Q): HA 4.145 4.145 4.214 -0.069 RESID 15 (Q): H 8.117 8.117 8.326 -0.209 RESID 16 (R): HA 4.167 4.167 4.699 -0.532 RESID 16 (R): H 8.123 8.123 8.066 0.057 RESID 17 (G): H 8.252 8.252 8.367 -0.115 RESID 18 (S): HA 4.315 4.315 4.700 -0.385 RESID 18 (S): H 8.029 8.029 8.063 -0.034 RESID 19 (W): HA 4.594 4.594 4.769 -0.175 RESID 19 (W): H 8.159 8.159 7.779 0.380 RESID 20 (T): HA 4.162 4.162 4.532 -0.370 RESID 20 (T): H 7.844 7.844 8.112 -0.268 RESID 21 (G): H 7.268 7.268 7.168 0.100 RESID 22 (P): HA 4.287 4.287 4.424 -0.137 RESID 23 (R): HA 4.167 4.167 4.384 -0.217 RESID 23 (R): H 8.392 8.392 8.768 -0.376 N HA C CA CB H RESID 3 (S): ----- -0.304 ----- ----- ----- -0.442 RESID 4 (S): ----- -0.314 ----- ----- ----- 0.152 RESID 5 (L): ----- -0.208 ----- ----- ----- 0.823 RESID 6 (R): ----- -0.246 ----- ----- ----- 0.369 RESID 7 (S): ----- -0.323 ----- ----- ----- -0.015 RESID 8 (R): ----- 0.067 ----- ----- ----- -0.159 RESID 9 (W): ----- -0.168 ----- ----- ----- 0.402 RESID 10 (G): ----- ----- ----- ----- ----- -0.320 RESID 11 (R): ----- -0.410 ----- ----- ----- 0.075 RESID 12 (F): ----- 0.128 ----- ----- ----- 0.055 RESID 13 (L): ----- -0.093 ----- ----- ----- 0.187 RESID 14 (L): ----- 0.057 ----- ----- ----- -0.193 RESID 15 (Q): ----- -0.069 ----- ----- ----- -0.209 RESID 16 (R): ----- -0.532 ----- ----- ----- 0.057 RESID 17 (G): ----- ----- ----- ----- ----- -0.115 RESID 18 (S): ----- -0.385 ----- ----- ----- -0.034 RESID 19 (W): ----- -0.175 ----- ----- ----- 0.380 RESID 20 (T): ----- -0.370 ----- ----- ----- -0.268 RESID 21 (G): ----- ----- ----- ----- ----- 0.100 RESID 22 (P): ----- -0.137 ----- ----- ----- ----- RESID 23 (R): ----- -0.217 ----- ----- ----- -0.376 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 25 Average Difference: 0.218 +/- 0.164 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: 0.302 ppm Count: 21 Average Difference: -0.036 +/- 0.307 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.617 -0.354 RESID 2 (R): H 8.714 8.714 7.907 0.807 RESID 3 (S): HA 4.320 4.320 4.153 0.167 RESID 3 (S): H 8.369 8.369 8.910 -0.541 RESID 4 (S): HA 4.317 4.317 4.419 -0.102 RESID 4 (S): H 8.318 8.318 8.027 0.291 RESID 5 (L): HA 4.160 4.160 4.577 -0.417 RESID 5 (L): H 8.125 8.125 7.459 0.666 RESID 6 (R): HA 4.107 4.107 4.513 -0.406 RESID 6 (R): H 8.154 8.154 8.304 -0.150 RESID 7 (S): HA 4.235 4.235 4.653 -0.418 RESID 7 (S): H 8.091 8.091 7.887 0.204 RESID 8 (R): HA 4.060 4.060 3.978 0.082 RESID 8 (R): H 8.166 8.166 8.123 0.043 RESID 9 (W): HA 4.570 4.570 4.737 -0.167 RESID 9 (W): H 7.934 7.934 7.556 0.378 RESID 10 (G): H 7.995 7.995 8.324 -0.329 RESID 11 (R): HA 4.024 4.024 4.264 -0.240 RESID 11 (R): H 7.931 7.931 7.690 0.241 RESID 12 (F): HA 4.447 4.447 4.194 0.253 RESID 12 (F): H 8.027 8.027 7.947 0.080 RESID 13 (L): HA 4.106 4.106 4.191 -0.085 RESID 13 (L): H 7.893 7.893 7.845 0.048 RESID 14 (L): HA 4.132 4.132 4.135 -0.003 RESID 14 (L): H 7.920 7.920 8.083 -0.163 RESID 15 (Q): HA 4.145 4.145 4.223 -0.078 RESID 15 (Q): H 8.117 8.117 8.150 -0.033 RESID 16 (R): HA 4.167 4.167 4.615 -0.448 RESID 16 (R): H 8.123 8.123 7.938 0.185 RESID 17 (G): H 8.252 8.252 8.415 -0.163 RESID 18 (S): HA 4.315 4.315 4.625 -0.310 RESID 18 (S): H 8.029 8.029 8.017 0.012 RESID 19 (W): HA 4.594 4.594 4.783 -0.189 RESID 19 (W): H 8.159 8.159 7.876 0.283 RESID 20 (T): HA 4.162 4.162 4.501 -0.339 RESID 20 (T): H 7.844 7.844 8.223 -0.379 RESID 21 (G): H 7.268 7.268 7.180 0.088 RESID 22 (P): HA 4.287 4.287 4.415 -0.128 RESID 23 (R): HA 4.167 4.167 4.080 0.087 RESID 23 (R): H 8.392 8.392 8.656 -0.264 N HA C CA CB H RESID 3 (S): ----- 0.167 ----- ----- ----- -0.541 RESID 4 (S): ----- -0.102 ----- ----- ----- 0.291 RESID 5 (L): ----- -0.417 ----- ----- ----- 0.666 RESID 6 (R): ----- -0.406 ----- ----- ----- -0.150 RESID 7 (S): ----- -0.418 ----- ----- ----- 0.204 RESID 8 (R): ----- 0.082 ----- ----- ----- 0.043 RESID 9 (W): ----- -0.167 ----- ----- ----- 0.378 RESID 10 (G): ----- ----- ----- ----- ----- -0.329 RESID 11 (R): ----- -0.240 ----- ----- ----- 0.241 RESID 12 (F): ----- 0.253 ----- ----- ----- 0.080 RESID 13 (L): ----- -0.085 ----- ----- ----- 0.048 RESID 14 (L): ----- -0.003 ----- ----- ----- -0.163 RESID 15 (Q): ----- -0.078 ----- ----- ----- -0.033 RESID 16 (R): ----- -0.448 ----- ----- ----- 0.185 RESID 17 (G): ----- ----- ----- ----- ----- -0.163 RESID 18 (S): ----- -0.310 ----- ----- ----- 0.012 RESID 19 (W): ----- -0.189 ----- ----- ----- 0.283 RESID 20 (T): ----- -0.339 ----- ----- ----- -0.379 RESID 21 (G): ----- ----- ----- ----- ----- 0.088 RESID 22 (P): ----- -0.128 ----- ----- ----- ----- RESID 23 (R): ----- 0.087 ----- ----- ----- -0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 25 Average Difference: 0.176 +/- 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: 0.327 ppm Count: 21 Average Difference: -0.062 +/- 0.329 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.589 -0.326 RESID 2 (R): H 8.714 8.714 8.168 0.546 RESID 3 (S): HA 4.320 4.320 4.193 0.127 RESID 3 (S): H 8.369 8.369 8.256 0.113 RESID 4 (S): HA 4.317 4.317 4.567 -0.250 RESID 4 (S): H 8.318 8.318 8.377 -0.059 RESID 5 (L): HA 4.160 4.160 4.562 -0.402 RESID 5 (L): H 8.125 8.125 7.567 0.558 RESID 6 (R): HA 4.107 4.107 4.476 -0.369 RESID 6 (R): H 8.154 8.154 8.403 -0.249 RESID 7 (S): HA 4.235 4.235 4.608 -0.373 RESID 7 (S): H 8.091 8.091 7.898 0.193 RESID 8 (R): HA 4.060 4.060 3.997 0.063 RESID 8 (R): H 8.166 8.166 8.154 0.012 RESID 9 (W): HA 4.570 4.570 4.829 -0.259 RESID 9 (W): H 7.934 7.934 7.578 0.356 RESID 10 (G): H 7.995 7.995 8.351 -0.356 RESID 11 (R): HA 4.024 4.024 4.313 -0.289 RESID 11 (R): H 7.931 7.931 7.899 0.032 RESID 12 (F): HA 4.447 4.447 4.232 0.215 RESID 12 (F): H 8.027 8.027 8.059 -0.032 RESID 13 (L): HA 4.106 4.106 3.916 0.191 RESID 13 (L): H 7.893 7.893 7.737 0.155 RESID 14 (L): HA 4.132 4.132 4.108 0.024 RESID 14 (L): H 7.920 7.920 8.096 -0.176 RESID 15 (Q): HA 4.145 4.145 4.253 -0.108 RESID 15 (Q): H 8.117 8.117 8.137 -0.020 RESID 16 (R): HA 4.167 4.167 4.593 -0.426 RESID 16 (R): H 8.123 8.123 7.842 0.281 RESID 17 (G): H 8.252 8.252 8.509 -0.257 RESID 18 (S): HA 4.315 4.315 4.617 -0.302 RESID 18 (S): H 8.029 8.029 7.997 0.032 RESID 19 (W): HA 4.594 4.594 4.789 -0.195 RESID 19 (W): H 8.159 8.159 7.888 0.271 RESID 20 (T): HA 4.162 4.162 4.374 -0.212 RESID 20 (T): H 7.844 7.844 8.064 -0.220 RESID 21 (G): H 7.268 7.268 7.301 -0.033 RESID 22 (P): HA 4.287 4.287 4.240 0.047 RESID 23 (R): HA 4.167 4.167 4.254 -0.087 RESID 23 (R): H 8.392 8.392 8.312 0.080 N HA C CA CB H RESID 3 (S): ----- 0.127 ----- ----- ----- 0.113 RESID 4 (S): ----- -0.250 ----- ----- ----- -0.059 RESID 5 (L): ----- -0.402 ----- ----- ----- 0.558 RESID 6 (R): ----- -0.369 ----- ----- ----- -0.249 RESID 7 (S): ----- -0.373 ----- ----- ----- 0.193 RESID 8 (R): ----- 0.063 ----- ----- ----- 0.012 RESID 9 (W): ----- -0.259 ----- ----- ----- 0.356 RESID 10 (G): ----- ----- ----- ----- ----- -0.356 RESID 11 (R): ----- -0.289 ----- ----- ----- 0.032 RESID 12 (F): ----- 0.215 ----- ----- ----- -0.032 RESID 13 (L): ----- 0.191 ----- ----- ----- 0.155 RESID 14 (L): ----- 0.024 ----- ----- ----- -0.176 RESID 15 (Q): ----- -0.108 ----- ----- ----- -0.020 RESID 16 (R): ----- -0.426 ----- ----- ----- 0.281 RESID 17 (G): ----- ----- ----- ----- ----- -0.257 RESID 18 (S): ----- -0.302 ----- ----- ----- 0.032 RESID 19 (W): ----- -0.195 ----- ----- ----- 0.271 RESID 20 (T): ----- -0.212 ----- ----- ----- -0.220 RESID 21 (G): ----- ----- ----- ----- ----- -0.033 RESID 22 (P): ----- 0.047 ----- ----- ----- ----- RESID 23 (R): ----- -0.087 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 25 Average Difference: 0.145 +/- 0.212 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: 0.250 ppm Count: 21 Average Difference: -0.058 +/- 0.249 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.413 -0.150 RESID 2 (R): H 8.714 8.714 8.619 0.095 RESID 3 (S): HA 4.320 4.320 4.578 -0.258 RESID 3 (S): H 8.369 8.369 8.233 0.136 RESID 4 (S): HA 4.317 4.317 4.461 -0.144 RESID 4 (S): H 8.318 8.318 7.992 0.326 RESID 5 (L): HA 4.160 4.160 4.353 -0.193 RESID 5 (L): H 8.125 8.125 7.409 0.716 RESID 6 (R): HA 4.107 4.107 4.352 -0.245 RESID 6 (R): H 8.154 8.154 7.979 0.175 RESID 7 (S): HA 4.235 4.235 4.576 -0.341 RESID 7 (S): H 8.091 8.091 7.764 0.327 RESID 8 (R): HA 4.060 4.060 3.963 0.097 RESID 8 (R): H 8.166 8.166 8.339 -0.173 RESID 9 (W): HA 4.570 4.570 4.739 -0.169 RESID 9 (W): H 7.934 7.934 7.489 0.445 RESID 10 (G): H 7.995 7.995 8.238 -0.243 RESID 11 (R): HA 4.024 4.024 4.348 -0.324 RESID 11 (R): H 7.931 7.931 7.917 0.014 RESID 12 (F): HA 4.447 4.447 4.181 0.266 RESID 12 (F): H 8.027 8.027 8.166 -0.139 RESID 13 (L): HA 4.106 4.106 4.158 -0.052 RESID 13 (L): H 7.893 7.893 7.925 -0.032 RESID 14 (L): HA 4.132 4.132 4.222 -0.090 RESID 14 (L): H 7.920 7.920 8.053 -0.133 RESID 15 (Q): HA 4.145 4.145 4.213 -0.068 RESID 15 (Q): H 8.117 8.117 8.394 -0.277 RESID 16 (R): HA 4.167 4.167 4.678 -0.511 RESID 16 (R): H 8.123 8.123 8.049 0.074 RESID 17 (G): H 8.252 8.252 8.476 -0.224 RESID 18 (S): HA 4.315 4.315 4.628 -0.313 RESID 18 (S): H 8.029 8.029 8.111 -0.082 RESID 19 (W): HA 4.594 4.594 4.762 -0.168 RESID 19 (W): H 8.159 8.159 7.824 0.336 RESID 20 (T): HA 4.162 4.162 4.414 -0.252 RESID 20 (T): H 7.844 7.844 7.925 -0.081 RESID 21 (G): H 7.268 7.268 7.405 -0.137 RESID 22 (P): HA 4.287 4.287 4.407 -0.120 RESID 23 (R): HA 4.167 4.167 4.149 0.018 RESID 23 (R): H 8.392 8.392 8.573 -0.181 N HA C CA CB H RESID 3 (S): ----- -0.258 ----- ----- ----- 0.136 RESID 4 (S): ----- -0.144 ----- ----- ----- 0.326 RESID 5 (L): ----- -0.193 ----- ----- ----- 0.716 RESID 6 (R): ----- -0.245 ----- ----- ----- 0.175 RESID 7 (S): ----- -0.341 ----- ----- ----- 0.327 RESID 8 (R): ----- 0.097 ----- ----- ----- -0.173 RESID 9 (W): ----- -0.169 ----- ----- ----- 0.445 RESID 10 (G): ----- ----- ----- ----- ----- -0.243 RESID 11 (R): ----- -0.324 ----- ----- ----- 0.014 RESID 12 (F): ----- 0.266 ----- ----- ----- -0.139 RESID 13 (L): ----- -0.052 ----- ----- ----- -0.032 RESID 14 (L): ----- -0.090 ----- ----- ----- -0.133 RESID 15 (Q): ----- -0.068 ----- ----- ----- -0.277 RESID 16 (R): ----- -0.511 ----- ----- ----- 0.074 RESID 17 (G): ----- ----- ----- ----- ----- -0.224 RESID 18 (S): ----- -0.313 ----- ----- ----- -0.082 RESID 19 (W): ----- -0.168 ----- ----- ----- 0.336 RESID 20 (T): ----- -0.252 ----- ----- ----- -0.081 RESID 21 (G): ----- ----- ----- ----- ----- -0.137 RESID 22 (P): ----- -0.120 ----- ----- ----- ----- RESID 23 (R): ----- 0.018 ----- ----- ----- -0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 25 Average Difference: 0.157 +/- 0.174 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: 0.260 ppm Count: 21 Average Difference: -0.045 +/- 0.262 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.578 -0.315 RESID 2 (R): H 8.714 8.714 8.046 0.668 RESID 3 (S): HA 4.320 4.320 4.230 0.090 RESID 3 (S): H 8.369 8.369 8.474 -0.105 RESID 4 (S): HA 4.317 4.317 4.555 -0.238 RESID 4 (S): H 8.318 8.318 8.275 0.043 RESID 5 (L): HA 4.160 4.160 4.594 -0.434 RESID 5 (L): H 8.125 8.125 7.570 0.555 RESID 6 (R): HA 4.107 4.107 4.508 -0.401 RESID 6 (R): H 8.154 8.154 8.301 -0.147 RESID 7 (S): HA 4.235 4.235 4.599 -0.364 RESID 7 (S): H 8.091 8.091 7.940 0.151 RESID 8 (R): HA 4.060 4.060 4.016 0.044 RESID 8 (R): H 8.166 8.166 8.165 0.001 RESID 9 (W): HA 4.570 4.570 4.876 -0.306 RESID 9 (W): H 7.934 7.934 7.600 0.334 RESID 10 (G): H 7.995 7.995 8.299 -0.304 RESID 11 (R): HA 4.024 4.024 4.466 -0.442 RESID 11 (R): H 7.931 7.931 7.845 0.086 RESID 12 (F): HA 4.447 4.447 4.329 0.118 RESID 12 (F): H 8.027 8.027 8.013 0.014 RESID 13 (L): HA 4.106 4.106 3.830 0.276 RESID 13 (L): H 7.893 7.893 7.529 0.364 RESID 14 (L): HA 4.132 4.132 4.089 0.043 RESID 14 (L): H 7.920 7.920 7.813 0.107 RESID 15 (Q): HA 4.145 4.145 4.255 -0.110 RESID 15 (Q): H 8.117 8.117 8.186 -0.069 RESID 16 (R): HA 4.167 4.167 4.531 -0.364 RESID 16 (R): H 8.123 8.123 7.490 0.633 RESID 17 (G): H 8.252 8.252 8.348 -0.096 RESID 18 (S): HA 4.315 4.315 4.700 -0.385 RESID 18 (S): H 8.029 8.029 7.921 0.108 RESID 19 (W): HA 4.594 4.594 4.811 -0.217 RESID 19 (W): H 8.159 8.159 7.815 0.344 RESID 20 (T): HA 4.162 4.162 4.419 -0.257 RESID 20 (T): H 7.844 7.844 8.066 -0.222 RESID 21 (G): H 7.268 7.268 7.399 -0.131 RESID 22 (P): HA 4.287 4.287 4.255 0.032 RESID 23 (R): HA 4.167 4.167 4.507 -0.340 RESID 23 (R): H 8.392 8.392 8.119 0.273 N HA C CA CB H RESID 3 (S): ----- 0.090 ----- ----- ----- -0.105 RESID 4 (S): ----- -0.238 ----- ----- ----- 0.043 RESID 5 (L): ----- -0.434 ----- ----- ----- 0.555 RESID 6 (R): ----- -0.401 ----- ----- ----- -0.147 RESID 7 (S): ----- -0.364 ----- ----- ----- 0.151 RESID 8 (R): ----- 0.044 ----- ----- ----- 0.001 RESID 9 (W): ----- -0.306 ----- ----- ----- 0.334 RESID 10 (G): ----- ----- ----- ----- ----- -0.304 RESID 11 (R): ----- -0.442 ----- ----- ----- 0.086 RESID 12 (F): ----- 0.118 ----- ----- ----- 0.014 RESID 13 (L): ----- 0.276 ----- ----- ----- 0.364 RESID 14 (L): ----- 0.043 ----- ----- ----- 0.107 RESID 15 (Q): ----- -0.110 ----- ----- ----- -0.069 RESID 16 (R): ----- -0.364 ----- ----- ----- 0.633 RESID 17 (G): ----- ----- ----- ----- ----- -0.096 RESID 18 (S): ----- -0.385 ----- ----- ----- 0.108 RESID 19 (W): ----- -0.217 ----- ----- ----- 0.344 RESID 20 (T): ----- -0.257 ----- ----- ----- -0.222 RESID 21 (G): ----- ----- ----- ----- ----- -0.131 RESID 22 (P): ----- 0.032 ----- ----- ----- ----- RESID 23 (R): ----- -0.340 ----- ----- ----- 0.273 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: 25 Average Difference: 0.171 +/- 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: 0.297 ppm Count: 21 Average Difference: -0.124 +/- 0.276 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.534 -0.271 RESID 2 (R): H 8.714 8.714 8.586 0.128 RESID 3 (S): HA 4.320 4.320 4.184 0.136 RESID 3 (S): H 8.369 8.369 8.463 -0.094 RESID 4 (S): HA 4.317 4.317 4.489 -0.172 RESID 4 (S): H 8.318 8.318 8.214 0.104 RESID 5 (L): HA 4.160 4.160 4.402 -0.242 RESID 5 (L): H 8.125 8.125 7.623 0.502 RESID 6 (R): HA 4.107 4.107 4.334 -0.227 RESID 6 (R): H 8.154 8.154 8.338 -0.184 RESID 7 (S): HA 4.235 4.235 4.667 -0.432 RESID 7 (S): H 8.091 8.091 7.908 0.183 RESID 8 (R): HA 4.060 4.060 3.965 0.095 RESID 8 (R): H 8.166 8.166 8.051 0.115 RESID 9 (W): HA 4.570 4.570 4.541 0.029 RESID 9 (W): H 7.934 7.934 7.365 0.569 RESID 10 (G): H 7.995 7.995 8.035 -0.040 RESID 11 (R): HA 4.024 4.024 4.236 -0.212 RESID 11 (R): H 7.931 7.931 7.442 0.489 RESID 12 (F): HA 4.447 4.447 4.358 0.089 RESID 12 (F): H 8.027 8.027 8.614 -0.587 RESID 13 (L): HA 4.106 4.106 4.179 -0.073 RESID 13 (L): H 7.893 7.893 7.891 0.002 RESID 14 (L): HA 4.132 4.132 4.019 0.113 RESID 14 (L): H 7.920 7.920 7.654 0.266 RESID 15 (Q): HA 4.145 4.145 4.202 -0.057 RESID 15 (Q): H 8.117 8.117 8.139 -0.022 RESID 16 (R): HA 4.167 4.167 4.638 -0.471 RESID 16 (R): H 8.123 8.123 7.875 0.248 RESID 17 (G): H 8.252 8.252 8.490 -0.238 RESID 18 (S): HA 4.315 4.315 4.718 -0.403 RESID 18 (S): H 8.029 8.029 7.928 0.101 RESID 19 (W): HA 4.594 4.594 4.790 -0.196 RESID 19 (W): H 8.159 8.159 7.817 0.342 RESID 20 (T): HA 4.162 4.162 4.544 -0.382 RESID 20 (T): H 7.844 7.844 8.268 -0.424 RESID 21 (G): H 7.268 7.268 7.117 0.151 RESID 22 (P): HA 4.287 4.287 4.284 0.003 RESID 23 (R): HA 4.167 4.167 4.570 -0.403 RESID 23 (R): H 8.392 8.392 8.293 0.099 N HA C CA CB H RESID 3 (S): ----- 0.136 ----- ----- ----- -0.094 RESID 4 (S): ----- -0.172 ----- ----- ----- 0.104 RESID 5 (L): ----- -0.242 ----- ----- ----- 0.502 RESID 6 (R): ----- -0.227 ----- ----- ----- -0.184 RESID 7 (S): ----- -0.432 ----- ----- ----- 0.183 RESID 8 (R): ----- 0.095 ----- ----- ----- 0.115 RESID 9 (W): ----- 0.029 ----- ----- ----- 0.569 RESID 10 (G): ----- ----- ----- ----- ----- -0.040 RESID 11 (R): ----- -0.212 ----- ----- ----- 0.489 RESID 12 (F): ----- 0.089 ----- ----- ----- -0.587 RESID 13 (L): ----- -0.073 ----- ----- ----- 0.002 RESID 14 (L): ----- 0.113 ----- ----- ----- 0.266 RESID 15 (Q): ----- -0.057 ----- ----- ----- -0.022 RESID 16 (R): ----- -0.471 ----- ----- ----- 0.248 RESID 17 (G): ----- ----- ----- ----- ----- -0.238 RESID 18 (S): ----- -0.403 ----- ----- ----- 0.101 RESID 19 (W): ----- -0.196 ----- ----- ----- 0.342 RESID 20 (T): ----- -0.382 ----- ----- ----- -0.424 RESID 21 (G): ----- ----- ----- ----- ----- 0.151 RESID 22 (P): ----- 0.003 ----- ----- ----- ----- RESID 23 (R): ----- -0.403 ----- ----- ----- 0.099 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: 25 Average Difference: 0.162 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.293 ppm Count: 21 Average Difference: -0.081 +/- 0.289 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.181 0.082 RESID 2 (R): H 8.714 8.714 8.573 0.141 RESID 3 (S): HA 4.320 4.320 4.576 -0.256 RESID 3 (S): H 8.369 8.369 8.161 0.208 RESID 4 (S): HA 4.317 4.317 4.449 -0.132 RESID 4 (S): H 8.318 8.318 8.025 0.293 RESID 5 (L): HA 4.160 4.160 4.327 -0.167 RESID 5 (L): H 8.125 8.125 7.542 0.583 RESID 6 (R): HA 4.107 4.107 4.440 -0.333 RESID 6 (R): H 8.154 8.154 8.121 0.033 RESID 7 (S): HA 4.235 4.235 4.619 -0.384 RESID 7 (S): H 8.091 8.091 7.890 0.201 RESID 8 (R): HA 4.060 4.060 3.964 0.096 RESID 8 (R): H 8.166 8.166 8.333 -0.167 RESID 9 (W): HA 4.570 4.570 4.827 -0.257 RESID 9 (W): H 7.934 7.934 7.587 0.347 RESID 10 (G): H 7.995 7.995 8.363 -0.368 RESID 11 (R): HA 4.024 4.024 4.522 -0.498 RESID 11 (R): H 7.931 7.931 7.762 0.169 RESID 12 (F): HA 4.447 4.447 4.244 0.203 RESID 12 (F): H 8.027 8.027 8.288 -0.261 RESID 13 (L): HA 4.106 4.106 3.981 0.125 RESID 13 (L): H 7.893 7.893 7.916 -0.023 RESID 14 (L): HA 4.132 4.132 4.138 -0.006 RESID 14 (L): H 7.920 7.920 7.529 0.391 RESID 15 (Q): HA 4.145 4.145 4.231 -0.086 RESID 15 (Q): H 8.117 8.117 8.316 -0.199 RESID 16 (R): HA 4.167 4.167 4.516 -0.349 RESID 16 (R): H 8.123 8.123 7.538 0.585 RESID 17 (G): H 8.252 8.252 8.355 -0.103 RESID 18 (S): HA 4.315 4.315 4.685 -0.370 RESID 18 (S): H 8.029 8.029 7.888 0.141 RESID 19 (W): HA 4.594 4.594 4.809 -0.215 RESID 19 (W): H 8.159 8.159 7.820 0.339 RESID 20 (T): HA 4.162 4.162 4.402 -0.240 RESID 20 (T): H 7.844 7.844 7.929 -0.085 RESID 21 (G): H 7.268 7.268 7.353 -0.085 RESID 22 (P): HA 4.287 4.287 4.242 0.045 RESID 23 (R): HA 4.167 4.167 4.538 -0.371 RESID 23 (R): H 8.392 8.392 7.925 0.467 N HA C CA CB H RESID 3 (S): ----- -0.256 ----- ----- ----- 0.208 RESID 4 (S): ----- -0.132 ----- ----- ----- 0.293 RESID 5 (L): ----- -0.167 ----- ----- ----- 0.583 RESID 6 (R): ----- -0.333 ----- ----- ----- 0.033 RESID 7 (S): ----- -0.384 ----- ----- ----- 0.201 RESID 8 (R): ----- 0.096 ----- ----- ----- -0.167 RESID 9 (W): ----- -0.257 ----- ----- ----- 0.347 RESID 10 (G): ----- ----- ----- ----- ----- -0.368 RESID 11 (R): ----- -0.498 ----- ----- ----- 0.169 RESID 12 (F): ----- 0.203 ----- ----- ----- -0.261 RESID 13 (L): ----- 0.125 ----- ----- ----- -0.023 RESID 14 (L): ----- -0.006 ----- ----- ----- 0.391 RESID 15 (Q): ----- -0.086 ----- ----- ----- -0.199 RESID 16 (R): ----- -0.349 ----- ----- ----- 0.585 RESID 17 (G): ----- ----- ----- ----- ----- -0.103 RESID 18 (S): ----- -0.370 ----- ----- ----- 0.141 RESID 19 (W): ----- -0.215 ----- ----- ----- 0.339 RESID 20 (T): ----- -0.240 ----- ----- ----- -0.085 RESID 21 (G): ----- ----- ----- ----- ----- -0.085 RESID 22 (P): ----- 0.045 ----- ----- ----- ----- RESID 23 (R): ----- -0.371 ----- ----- ----- 0.467 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 25 Average Difference: 0.163 +/- 0.212 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: 0.295 ppm Count: 21 Average Difference: -0.124 +/- 0.274 ppm