For BMRB entry 19183: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.477 -0.231 RESID 2 (A): H 8.311 8.311 7.907 0.404 RESID 3 (Y): HA 3.952 3.952 4.177 -0.225 RESID 3 (Y): H 8.849 8.849 8.462 0.387 RESID 4 (A): HA 4.083 4.083 4.078 0.005 RESID 4 (A): H 8.311 8.311 8.661 -0.350 RESID 5 (Q): HA 3.950 3.950 4.158 -0.208 RESID 5 (Q): H 8.129 8.129 8.465 -0.336 RESID 6 (W): HA 4.096 4.096 4.172 -0.076 RESID 6 (W): H 8.033 8.033 8.038 -0.005 RESID 7 (L): HA 3.284 3.284 3.480 -0.196 RESID 7 (L): H 8.381 8.381 7.852 0.529 RESID 8 (A): HA 4.000 4.000 4.145 -0.145 RESID 8 (A): H 8.161 8.161 7.482 0.679 RESID 12 (W): HA 4.596 4.596 4.851 -0.255 RESID 12 (W): H 9.118 9.118 7.637 1.481 RESID 13 (A): HA 4.351 4.351 4.330 0.021 RESID 13 (A): H 7.806 7.806 8.069 -0.263 RESID 17 (P): HA 3.999 3.999 4.337 -0.338 RESID 18 (P): HA 2.030 2.030 2.702 -0.672 RESID 19 (P): HA 4.289 4.289 4.470 -0.181 N HA C CA CB H RESID 3 (Y): ----- -0.225 ----- ----- ----- 0.387 RESID 4 (A): ----- 0.005 ----- ----- ----- -0.350 RESID 5 (Q): ----- -0.208 ----- ----- ----- -0.336 RESID 6 (W): ----- -0.076 ----- ----- ----- -0.005 RESID 7 (L): ----- -0.196 ----- ----- ----- 0.529 RESID 8 (A): ----- -0.145 ----- ----- ----- 0.679 RESID 12 (W): ----- -0.255 ----- ----- ----- 1.481 RESID 13 (A): ----- 0.021 ----- ----- ----- -0.263 RESID 17 (P): ----- -0.338 ----- ----- ----- ----- RESID 18 (P): ----- -0.672 ----- ----- ----- ----- RESID 19 (P): ----- -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: 0.270 ppm Count: 12 Average Difference: 0.208 +/- 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: 0.628 ppm Count: 9 Average Difference: -0.281 +/- 0.596 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.564 -0.318 RESID 2 (A): H 8.311 8.311 8.492 -0.181 RESID 3 (Y): HA 3.952 3.952 4.069 -0.117 RESID 3 (Y): H 8.849 8.849 8.074 0.775 RESID 4 (A): HA 4.083 4.083 4.021 0.062 RESID 4 (A): H 8.311 8.311 8.092 0.219 RESID 5 (Q): HA 3.950 3.950 4.072 -0.122 RESID 5 (Q): H 8.129 8.129 8.161 -0.032 RESID 6 (W): HA 4.096 4.096 4.171 -0.075 RESID 6 (W): H 8.033 8.033 7.909 0.124 RESID 7 (L): HA 3.284 3.284 3.491 -0.207 RESID 7 (L): H 8.381 8.381 7.866 0.515 RESID 8 (A): HA 4.000 4.000 4.149 -0.149 RESID 8 (A): H 8.161 8.161 7.520 0.641 RESID 12 (W): HA 4.596 4.596 4.838 -0.242 RESID 12 (W): H 9.118 9.118 7.643 1.475 RESID 13 (A): HA 4.351 4.351 4.299 0.052 RESID 13 (A): H 7.806 7.806 8.082 -0.276 RESID 17 (P): HA 3.999 3.999 4.300 -0.301 RESID 18 (P): HA 2.030 2.030 2.710 -0.680 RESID 19 (P): HA 4.289 4.289 4.393 -0.104 N HA C CA CB H RESID 3 (Y): ----- -0.117 ----- ----- ----- 0.775 RESID 4 (A): ----- 0.062 ----- ----- ----- 0.219 RESID 5 (Q): ----- -0.122 ----- ----- ----- -0.032 RESID 6 (W): ----- -0.075 ----- ----- ----- 0.124 RESID 7 (L): ----- -0.207 ----- ----- ----- 0.515 RESID 8 (A): ----- -0.149 ----- ----- ----- 0.641 RESID 12 (W): ----- -0.242 ----- ----- ----- 1.475 RESID 13 (A): ----- 0.052 ----- ----- ----- -0.276 RESID 17 (P): ----- -0.301 ----- ----- ----- ----- RESID 18 (P): ----- -0.680 ----- ----- ----- ----- RESID 19 (P): ----- -0.104 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 12 Average Difference: 0.183 +/- 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: 0.635 ppm Count: 9 Average Difference: -0.362 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.365 -0.119 RESID 2 (A): H 8.311 8.311 8.449 -0.138 RESID 3 (Y): HA 3.952 3.952 4.153 -0.201 RESID 3 (Y): H 8.849 8.849 8.463 0.386 RESID 4 (A): HA 4.083 4.083 4.106 -0.023 RESID 4 (A): H 8.311 8.311 8.720 -0.409 RESID 5 (Q): HA 3.950 3.950 4.170 -0.220 RESID 5 (Q): H 8.129 8.129 8.375 -0.246 RESID 6 (W): HA 4.096 4.096 4.164 -0.068 RESID 6 (W): H 8.033 8.033 8.321 -0.288 RESID 7 (L): HA 3.284 3.284 3.474 -0.190 RESID 7 (L): H 8.381 8.381 7.776 0.605 RESID 8 (A): HA 4.000 4.000 4.157 -0.157 RESID 8 (A): H 8.161 8.161 7.422 0.739 RESID 12 (W): HA 4.596 4.596 4.847 -0.251 RESID 12 (W): H 9.118 9.118 7.650 1.468 RESID 13 (A): HA 4.351 4.351 4.327 0.024 RESID 13 (A): H 7.806 7.806 8.070 -0.264 RESID 17 (P): HA 3.999 3.999 4.342 -0.343 RESID 18 (P): HA 2.030 2.030 2.686 -0.656 RESID 19 (P): HA 4.289 4.289 4.467 -0.178 N HA C CA CB H RESID 3 (Y): ----- -0.201 ----- ----- ----- 0.386 RESID 4 (A): ----- -0.023 ----- ----- ----- -0.409 RESID 5 (Q): ----- -0.220 ----- ----- ----- -0.246 RESID 6 (W): ----- -0.068 ----- ----- ----- -0.288 RESID 7 (L): ----- -0.190 ----- ----- ----- 0.605 RESID 8 (A): ----- -0.157 ----- ----- ----- 0.739 RESID 12 (W): ----- -0.251 ----- ----- ----- 1.468 RESID 13 (A): ----- 0.024 ----- ----- ----- -0.264 RESID 17 (P): ----- -0.343 ----- ----- ----- ----- RESID 18 (P): ----- -0.656 ----- ----- ----- ----- RESID 19 (P): ----- -0.178 ----- ----- ----- ----- 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: 12 Average Difference: 0.198 +/- 0.175 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: 0.634 ppm Count: 9 Average Difference: -0.206 +/- 0.636 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 3.954 0.292 RESID 2 (A): H 8.311 8.311 8.557 -0.246 RESID 3 (Y): HA 3.952 3.952 4.199 -0.247 RESID 3 (Y): H 8.849 8.849 8.271 0.578 RESID 4 (A): HA 4.083 4.083 4.089 -0.006 RESID 4 (A): H 8.311 8.311 8.407 -0.096 RESID 5 (Q): HA 3.950 3.950 4.162 -0.212 RESID 5 (Q): H 8.129 8.129 8.450 -0.321 RESID 6 (W): HA 4.096 4.096 4.173 -0.077 RESID 6 (W): H 8.033 8.033 8.046 -0.013 RESID 7 (L): HA 3.284 3.284 3.488 -0.204 RESID 7 (L): H 8.381 8.381 7.866 0.515 RESID 8 (A): HA 4.000 4.000 4.143 -0.143 RESID 8 (A): H 8.161 8.161 7.474 0.687 RESID 12 (W): HA 4.596 4.596 4.847 -0.251 RESID 12 (W): H 9.118 9.118 7.633 1.485 RESID 13 (A): HA 4.351 4.351 4.325 0.026 RESID 13 (A): H 7.806 7.806 8.071 -0.265 RESID 17 (P): HA 3.999 3.999 4.335 -0.336 RESID 18 (P): HA 2.030 2.030 2.686 -0.656 RESID 19 (P): HA 4.289 4.289 4.489 -0.200 N HA C CA CB H RESID 3 (Y): ----- -0.247 ----- ----- ----- 0.578 RESID 4 (A): ----- -0.006 ----- ----- ----- -0.096 RESID 5 (Q): ----- -0.212 ----- ----- ----- -0.321 RESID 6 (W): ----- -0.077 ----- ----- ----- -0.013 RESID 7 (L): ----- -0.204 ----- ----- ----- 0.515 RESID 8 (A): ----- -0.143 ----- ----- ----- 0.687 RESID 12 (W): ----- -0.251 ----- ----- ----- 1.485 RESID 13 (A): ----- 0.026 ----- ----- ----- -0.265 RESID 17 (P): ----- -0.336 ----- ----- ----- ----- RESID 18 (P): ----- -0.656 ----- ----- ----- ----- RESID 19 (P): ----- -0.200 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 12 Average Difference: 0.168 +/- 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: 0.625 ppm Count: 9 Average Difference: -0.258 +/- 0.604 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.187 0.059 RESID 2 (A): H 8.311 8.311 8.343 -0.032 RESID 3 (Y): HA 3.952 3.952 4.187 -0.235 RESID 3 (Y): H 8.849 8.849 8.471 0.378 RESID 4 (A): HA 4.083 4.083 4.198 -0.115 RESID 4 (A): H 8.311 8.311 8.445 -0.134 RESID 5 (Q): HA 3.950 3.950 4.127 -0.177 RESID 5 (Q): H 8.129 8.129 7.897 0.232 RESID 6 (W): HA 4.096 4.096 4.165 -0.069 RESID 6 (W): H 8.033 8.033 8.340 -0.307 RESID 7 (L): HA 3.284 3.284 3.506 -0.222 RESID 7 (L): H 8.381 8.381 7.745 0.636 RESID 8 (A): HA 4.000 4.000 4.145 -0.145 RESID 8 (A): H 8.161 8.161 7.456 0.705 RESID 12 (W): HA 4.596 4.596 4.841 -0.245 RESID 12 (W): H 9.118 9.118 7.632 1.486 RESID 13 (A): HA 4.351 4.351 4.314 0.037 RESID 13 (A): H 7.806 7.806 8.075 -0.269 RESID 17 (P): HA 3.999 3.999 4.317 -0.318 RESID 18 (P): HA 2.030 2.030 2.667 -0.637 RESID 19 (P): HA 4.289 4.289 4.465 -0.176 N HA C CA CB H RESID 3 (Y): ----- -0.235 ----- ----- ----- 0.378 RESID 4 (A): ----- -0.115 ----- ----- ----- -0.134 RESID 5 (Q): ----- -0.177 ----- ----- ----- 0.232 RESID 6 (W): ----- -0.069 ----- ----- ----- -0.307 RESID 7 (L): ----- -0.222 ----- ----- ----- 0.636 RESID 8 (A): ----- -0.145 ----- ----- ----- 0.705 RESID 12 (W): ----- -0.245 ----- ----- ----- 1.486 RESID 13 (A): ----- 0.037 ----- ----- ----- -0.269 RESID 17 (P): ----- -0.318 ----- ----- ----- ----- RESID 18 (P): ----- -0.637 ----- ----- ----- ----- RESID 19 (P): ----- -0.176 ----- ----- ----- ----- 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: 12 Average Difference: 0.187 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 9 Average Difference: -0.299 +/- 0.579 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.564 -0.318 RESID 2 (A): H 8.311 8.311 8.645 -0.334 RESID 3 (Y): HA 3.952 3.952 4.091 -0.139 RESID 3 (Y): H 8.849 8.849 8.003 0.846 RESID 4 (A): HA 4.083 4.083 4.037 0.046 RESID 4 (A): H 8.311 8.311 8.119 0.192 RESID 5 (Q): HA 3.950 3.950 4.110 -0.160 RESID 5 (Q): H 8.129 8.129 8.391 -0.262 RESID 6 (W): HA 4.096 4.096 4.169 -0.073 RESID 6 (W): H 8.033 8.033 8.047 -0.014 RESID 7 (L): HA 3.284 3.284 3.514 -0.230 RESID 7 (L): H 8.381 8.381 7.849 0.532 RESID 8 (A): HA 4.000 4.000 4.179 -0.179 RESID 8 (A): H 8.161 8.161 7.543 0.618 RESID 12 (W): HA 4.596 4.596 4.834 -0.238 RESID 12 (W): H 9.118 9.118 7.629 1.489 RESID 13 (A): HA 4.351 4.351 4.300 0.051 RESID 13 (A): H 7.806 7.806 8.080 -0.274 RESID 17 (P): HA 3.999 3.999 4.315 -0.316 RESID 18 (P): HA 2.030 2.030 2.679 -0.649 RESID 19 (P): HA 4.289 4.289 4.478 -0.189 N HA C CA CB H RESID 3 (Y): ----- -0.139 ----- ----- ----- 0.846 RESID 4 (A): ----- 0.046 ----- ----- ----- 0.192 RESID 5 (Q): ----- -0.160 ----- ----- ----- -0.262 RESID 6 (W): ----- -0.073 ----- ----- ----- -0.014 RESID 7 (L): ----- -0.230 ----- ----- ----- 0.532 RESID 8 (A): ----- -0.179 ----- ----- ----- 0.618 RESID 12 (W): ----- -0.238 ----- ----- ----- 1.489 RESID 13 (A): ----- 0.051 ----- ----- ----- -0.274 RESID 17 (P): ----- -0.316 ----- ----- ----- ----- RESID 18 (P): ----- -0.649 ----- ----- ----- ----- RESID 19 (P): ----- -0.189 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 12 Average Difference: 0.199 +/- 0.185 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: 0.657 ppm Count: 9 Average Difference: -0.310 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.008 0.238 RESID 2 (A): H 8.311 8.311 8.291 0.020 RESID 3 (Y): HA 3.952 3.952 4.176 -0.224 RESID 3 (Y): H 8.849 8.849 8.328 0.521 RESID 4 (A): HA 4.083 4.083 4.125 -0.042 RESID 4 (A): H 8.311 8.311 8.467 -0.156 RESID 5 (Q): HA 3.950 3.950 4.164 -0.214 RESID 5 (Q): H 8.129 8.129 8.433 -0.304 RESID 6 (W): HA 4.096 4.096 4.172 -0.076 RESID 6 (W): H 8.033 8.033 8.171 -0.138 RESID 7 (L): HA 3.284 3.284 3.495 -0.211 RESID 7 (L): H 8.381 8.381 7.798 0.583 RESID 8 (A): HA 4.000 4.000 4.144 -0.144 RESID 8 (A): H 8.161 8.161 7.460 0.701 RESID 12 (W): HA 4.596 4.596 4.838 -0.242 RESID 12 (W): H 9.118 9.118 7.644 1.474 RESID 13 (A): HA 4.351 4.351 4.282 0.069 RESID 13 (A): H 7.806 7.806 8.085 -0.279 RESID 17 (P): HA 3.999 3.999 4.270 -0.271 RESID 18 (P): HA 2.030 2.030 2.657 -0.627 RESID 19 (P): HA 4.289 4.289 4.490 -0.201 N HA C CA CB H RESID 3 (Y): ----- -0.224 ----- ----- ----- 0.521 RESID 4 (A): ----- -0.042 ----- ----- ----- -0.156 RESID 5 (Q): ----- -0.214 ----- ----- ----- -0.304 RESID 6 (W): ----- -0.076 ----- ----- ----- -0.138 RESID 7 (L): ----- -0.211 ----- ----- ----- 0.583 RESID 8 (A): ----- -0.144 ----- ----- ----- 0.701 RESID 12 (W): ----- -0.242 ----- ----- ----- 1.474 RESID 13 (A): ----- 0.069 ----- ----- ----- -0.279 RESID 17 (P): ----- -0.271 ----- ----- ----- ----- RESID 18 (P): ----- -0.627 ----- ----- ----- ----- RESID 19 (P): ----- -0.201 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 12 Average Difference: 0.162 +/- 0.209 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: 0.623 ppm Count: 9 Average Difference: -0.269 +/- 0.595 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.339 -0.093 RESID 2 (A): H 8.311 8.311 8.324 -0.013 RESID 3 (Y): HA 3.952 3.952 4.260 -0.308 RESID 3 (Y): H 8.849 8.849 8.502 0.347 RESID 4 (A): HA 4.083 4.083 4.196 -0.113 RESID 4 (A): H 8.311 8.311 8.592 -0.281 RESID 5 (Q): HA 3.950 3.950 4.149 -0.199 RESID 5 (Q): H 8.129 8.129 8.524 -0.395 RESID 6 (W): HA 4.096 4.096 4.176 -0.080 RESID 6 (W): H 8.033 8.033 8.132 -0.099 RESID 7 (L): HA 3.284 3.284 3.484 -0.200 RESID 7 (L): H 8.381 8.381 7.811 0.570 RESID 8 (A): HA 4.000 4.000 4.141 -0.141 RESID 8 (A): H 8.161 8.161 7.439 0.722 RESID 12 (W): HA 4.596 4.596 4.844 -0.248 RESID 12 (W): H 9.118 9.118 7.651 1.467 RESID 13 (A): HA 4.351 4.351 4.317 0.034 RESID 13 (A): H 7.806 7.806 8.068 -0.262 RESID 17 (P): HA 3.999 3.999 4.330 -0.331 RESID 18 (P): HA 2.030 2.030 2.697 -0.667 RESID 19 (P): HA 4.289 4.289 4.454 -0.165 N HA C CA CB H RESID 3 (Y): ----- -0.308 ----- ----- ----- 0.347 RESID 4 (A): ----- -0.113 ----- ----- ----- -0.281 RESID 5 (Q): ----- -0.199 ----- ----- ----- -0.395 RESID 6 (W): ----- -0.080 ----- ----- ----- -0.099 RESID 7 (L): ----- -0.200 ----- ----- ----- 0.570 RESID 8 (A): ----- -0.141 ----- ----- ----- 0.722 RESID 12 (W): ----- -0.248 ----- ----- ----- 1.467 RESID 13 (A): ----- 0.034 ----- ----- ----- -0.262 RESID 17 (P): ----- -0.331 ----- ----- ----- ----- RESID 18 (P): ----- -0.667 ----- ----- ----- ----- RESID 19 (P): ----- -0.165 ----- ----- ----- ----- 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: 12 Average Difference: 0.209 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 9 Average Difference: -0.228 +/- 0.609 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.353 -0.107 RESID 2 (A): H 8.311 8.311 8.393 -0.082 RESID 3 (Y): HA 3.952 3.952 4.250 -0.298 RESID 3 (Y): H 8.849 8.849 8.485 0.364 RESID 4 (A): HA 4.083 4.083 4.189 -0.106 RESID 4 (A): H 8.311 8.311 8.600 -0.289 RESID 5 (Q): HA 3.950 3.950 4.150 -0.200 RESID 5 (Q): H 8.129 8.129 8.444 -0.315 RESID 6 (W): HA 4.096 4.096 4.171 -0.075 RESID 6 (W): H 8.033 8.033 8.174 -0.141 RESID 7 (L): HA 3.284 3.284 3.497 -0.213 RESID 7 (L): H 8.381 8.381 7.836 0.545 RESID 8 (A): HA 4.000 4.000 4.172 -0.172 RESID 8 (A): H 8.161 8.161 7.473 0.688 RESID 12 (W): HA 4.596 4.596 4.844 -0.248 RESID 12 (W): H 9.118 9.118 7.634 1.484 RESID 13 (A): HA 4.351 4.351 4.318 0.033 RESID 13 (A): H 7.806 7.806 8.071 -0.265 RESID 17 (P): HA 3.999 3.999 4.310 -0.311 RESID 18 (P): HA 2.030 2.030 2.694 -0.664 RESID 19 (P): HA 4.289 4.289 4.470 -0.181 N HA C CA CB H RESID 3 (Y): ----- -0.298 ----- ----- ----- 0.364 RESID 4 (A): ----- -0.106 ----- ----- ----- -0.289 RESID 5 (Q): ----- -0.200 ----- ----- ----- -0.315 RESID 6 (W): ----- -0.075 ----- ----- ----- -0.141 RESID 7 (L): ----- -0.213 ----- ----- ----- 0.545 RESID 8 (A): ----- -0.172 ----- ----- ----- 0.688 RESID 12 (W): ----- -0.248 ----- ----- ----- 1.484 RESID 13 (A): ----- 0.033 ----- ----- ----- -0.265 RESID 17 (P): ----- -0.311 ----- ----- ----- ----- RESID 18 (P): ----- -0.664 ----- ----- ----- ----- RESID 19 (P): ----- -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: 0.268 ppm Count: 12 Average Difference: 0.212 +/- 0.172 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: 0.613 ppm Count: 9 Average Difference: -0.221 +/- 0.607 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.688 -0.442 RESID 2 (A): H 8.311 8.311 8.561 -0.250 RESID 3 (Y): HA 3.952 3.952 4.184 -0.232 RESID 3 (Y): H 8.849 8.849 8.396 0.453 RESID 4 (A): HA 4.083 4.083 4.122 -0.039 RESID 4 (A): H 8.311 8.311 8.354 -0.043 RESID 5 (Q): HA 3.950 3.950 4.074 -0.124 RESID 5 (Q): H 8.129 8.129 7.993 0.136 RESID 6 (W): HA 4.096 4.096 4.170 -0.074 RESID 6 (W): H 8.033 8.033 7.941 0.092 RESID 7 (L): HA 3.284 3.284 3.491 -0.207 RESID 7 (L): H 8.381 8.381 7.848 0.533 RESID 8 (A): HA 4.000 4.000 4.174 -0.174 RESID 8 (A): H 8.161 8.161 7.553 0.608 RESID 12 (W): HA 4.596 4.596 4.843 -0.247 RESID 12 (W): H 9.118 9.118 7.637 1.481 RESID 13 (A): HA 4.351 4.351 4.295 0.056 RESID 13 (A): H 7.806 7.806 8.084 -0.278 RESID 17 (P): HA 3.999 3.999 4.294 -0.295 RESID 18 (P): HA 2.030 2.030 2.710 -0.680 RESID 19 (P): HA 4.289 4.289 4.457 -0.168 N HA C CA CB H RESID 3 (Y): ----- -0.232 ----- ----- ----- 0.453 RESID 4 (A): ----- -0.039 ----- ----- ----- -0.043 RESID 5 (Q): ----- -0.124 ----- ----- ----- 0.136 RESID 6 (W): ----- -0.074 ----- ----- ----- 0.092 RESID 7 (L): ----- -0.207 ----- ----- ----- 0.533 RESID 8 (A): ----- -0.174 ----- ----- ----- 0.608 RESID 12 (W): ----- -0.247 ----- ----- ----- 1.481 RESID 13 (A): ----- 0.056 ----- ----- ----- -0.278 RESID 17 (P): ----- -0.295 ----- ----- ----- ----- RESID 18 (P): ----- -0.680 ----- ----- ----- ----- RESID 19 (P): ----- -0.168 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 12 Average Difference: 0.219 +/- 0.193 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: 0.598 ppm Count: 9 Average Difference: -0.304 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.537 -0.291 RESID 2 (A): H 8.311 8.311 7.835 0.476 RESID 3 (Y): HA 3.952 3.952 4.250 -0.298 RESID 3 (Y): H 8.849 8.849 8.478 0.371 RESID 4 (A): HA 4.083 4.083 4.196 -0.113 RESID 4 (A): H 8.311 8.311 8.591 -0.280 RESID 5 (Q): HA 3.950 3.950 4.167 -0.217 RESID 5 (Q): H 8.129 8.129 8.431 -0.302 RESID 6 (W): HA 4.096 4.096 4.172 -0.076 RESID 6 (W): H 8.033 8.033 8.135 -0.102 RESID 7 (L): HA 3.284 3.284 3.492 -0.208 RESID 7 (L): H 8.381 8.381 7.808 0.573 RESID 8 (A): HA 4.000 4.000 4.152 -0.152 RESID 8 (A): H 8.161 8.161 7.429 0.732 RESID 12 (W): HA 4.596 4.596 4.841 -0.245 RESID 12 (W): H 9.118 9.118 7.648 1.470 RESID 13 (A): HA 4.351 4.351 4.297 0.054 RESID 13 (A): H 7.806 7.806 8.079 -0.273 RESID 17 (P): HA 3.999 3.999 4.298 -0.299 RESID 18 (P): HA 2.030 2.030 2.684 -0.654 RESID 19 (P): HA 4.289 4.289 4.497 -0.208 N HA C CA CB H RESID 3 (Y): ----- -0.298 ----- ----- ----- 0.371 RESID 4 (A): ----- -0.113 ----- ----- ----- -0.280 RESID 5 (Q): ----- -0.217 ----- ----- ----- -0.302 RESID 6 (W): ----- -0.076 ----- ----- ----- -0.102 RESID 7 (L): ----- -0.208 ----- ----- ----- 0.573 RESID 8 (A): ----- -0.152 ----- ----- ----- 0.732 RESID 12 (W): ----- -0.245 ----- ----- ----- 1.470 RESID 13 (A): ----- 0.054 ----- ----- ----- -0.273 RESID 17 (P): ----- -0.299 ----- ----- ----- ----- RESID 18 (P): ----- -0.654 ----- ----- ----- ----- RESID 19 (P): ----- -0.208 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 12 Average Difference: 0.226 +/- 0.170 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: 0.636 ppm Count: 9 Average Difference: -0.296 +/- 0.597 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.222 0.024 RESID 2 (A): H 8.311 8.311 8.307 0.004 RESID 3 (Y): HA 3.952 3.952 4.190 -0.238 RESID 3 (Y): H 8.849 8.849 8.463 0.386 RESID 4 (A): HA 4.083 4.083 4.195 -0.112 RESID 4 (A): H 8.311 8.311 8.470 -0.159 RESID 5 (Q): HA 3.950 3.950 4.144 -0.194 RESID 5 (Q): H 8.129 8.129 7.892 0.237 RESID 6 (W): HA 4.096 4.096 4.167 -0.071 RESID 6 (W): H 8.033 8.033 8.310 -0.277 RESID 7 (L): HA 3.284 3.284 3.488 -0.204 RESID 7 (L): H 8.381 8.381 7.759 0.622 RESID 8 (A): HA 4.000 4.000 4.175 -0.175 RESID 8 (A): H 8.161 8.161 7.486 0.675 RESID 12 (W): HA 4.596 4.596 4.849 -0.253 RESID 12 (W): H 9.118 9.118 7.648 1.470 RESID 13 (A): HA 4.351 4.351 4.323 0.028 RESID 13 (A): H 7.806 7.806 8.076 -0.270 RESID 17 (P): HA 3.999 3.999 4.327 -0.328 RESID 18 (P): HA 2.030 2.030 2.690 -0.660 RESID 19 (P): HA 4.289 4.289 4.480 -0.191 N HA C CA CB H RESID 3 (Y): ----- -0.238 ----- ----- ----- 0.386 RESID 4 (A): ----- -0.112 ----- ----- ----- -0.159 RESID 5 (Q): ----- -0.194 ----- ----- ----- 0.237 RESID 6 (W): ----- -0.071 ----- ----- ----- -0.277 RESID 7 (L): ----- -0.204 ----- ----- ----- 0.622 RESID 8 (A): ----- -0.175 ----- ----- ----- 0.675 RESID 12 (W): ----- -0.253 ----- ----- ----- 1.470 RESID 13 (A): ----- 0.028 ----- ----- ----- -0.270 RESID 17 (P): ----- -0.328 ----- ----- ----- ----- RESID 18 (P): ----- -0.660 ----- ----- ----- ----- RESID 19 (P): ----- -0.191 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 12 Average Difference: 0.198 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 9 Average Difference: -0.299 +/- 0.568 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.429 -0.183 RESID 2 (A): H 8.311 8.311 8.420 -0.109 RESID 3 (Y): HA 3.952 3.952 4.176 -0.224 RESID 3 (Y): H 8.849 8.849 8.316 0.533 RESID 4 (A): HA 4.083 4.083 4.071 0.012 RESID 4 (A): H 8.311 8.311 8.736 -0.425 RESID 5 (Q): HA 3.950 3.950 4.114 -0.164 RESID 5 (Q): H 8.129 8.129 8.036 0.093 RESID 6 (W): HA 4.096 4.096 4.167 -0.071 RESID 6 (W): H 8.033 8.033 8.199 -0.166 RESID 7 (L): HA 3.284 3.284 3.487 -0.203 RESID 7 (L): H 8.381 8.381 7.818 0.563 RESID 8 (A): HA 4.000 4.000 4.146 -0.146 RESID 8 (A): H 8.161 8.161 7.448 0.713 RESID 12 (W): HA 4.596 4.596 4.846 -0.250 RESID 12 (W): H 9.118 9.118 7.640 1.478 RESID 13 (A): HA 4.351 4.351 4.324 0.027 RESID 13 (A): H 7.806 7.806 8.071 -0.265 RESID 17 (P): HA 3.999 3.999 4.341 -0.342 RESID 18 (P): HA 2.030 2.030 2.690 -0.660 RESID 19 (P): HA 4.289 4.289 4.468 -0.179 N HA C CA CB H RESID 3 (Y): ----- -0.224 ----- ----- ----- 0.533 RESID 4 (A): ----- 0.012 ----- ----- ----- -0.425 RESID 5 (Q): ----- -0.164 ----- ----- ----- 0.093 RESID 6 (W): ----- -0.071 ----- ----- ----- -0.166 RESID 7 (L): ----- -0.203 ----- ----- ----- 0.563 RESID 8 (A): ----- -0.146 ----- ----- ----- 0.713 RESID 12 (W): ----- -0.250 ----- ----- ----- 1.478 RESID 13 (A): ----- 0.027 ----- ----- ----- -0.265 RESID 17 (P): ----- -0.342 ----- ----- ----- ----- RESID 18 (P): ----- -0.660 ----- ----- ----- ----- RESID 19 (P): ----- -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: 0.262 ppm Count: 12 Average Difference: 0.199 +/- 0.179 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: 0.632 ppm Count: 9 Average Difference: -0.268 +/- 0.607 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.565 -0.319 RESID 2 (A): H 8.311 8.311 7.855 0.456 RESID 3 (Y): HA 3.952 3.952 4.266 -0.314 RESID 3 (Y): H 8.849 8.849 8.469 0.380 RESID 4 (A): HA 4.083 4.083 4.182 -0.099 RESID 4 (A): H 8.311 8.311 8.599 -0.288 RESID 5 (Q): HA 3.950 3.950 4.164 -0.214 RESID 5 (Q): H 8.129 8.129 8.452 -0.323 RESID 6 (W): HA 4.096 4.096 4.175 -0.079 RESID 6 (W): H 8.033 8.033 8.063 -0.030 RESID 7 (L): HA 3.284 3.284 3.493 -0.209 RESID 7 (L): H 8.381 8.381 7.858 0.523 RESID 8 (A): HA 4.000 4.000 4.142 -0.142 RESID 8 (A): H 8.161 8.161 7.448 0.713 RESID 12 (W): HA 4.596 4.596 4.921 -0.325 RESID 12 (W): H 9.118 9.118 7.814 1.304 RESID 13 (A): HA 4.351 4.351 4.340 0.011 RESID 13 (A): H 7.806 7.806 8.063 -0.257 RESID 17 (P): HA 3.999 3.999 4.354 -0.355 RESID 18 (P): HA 2.030 2.030 2.698 -0.668 RESID 19 (P): HA 4.289 4.289 4.498 -0.209 N HA C CA CB H RESID 3 (Y): ----- -0.314 ----- ----- ----- 0.380 RESID 4 (A): ----- -0.099 ----- ----- ----- -0.288 RESID 5 (Q): ----- -0.214 ----- ----- ----- -0.323 RESID 6 (W): ----- -0.079 ----- ----- ----- -0.030 RESID 7 (L): ----- -0.209 ----- ----- ----- 0.523 RESID 8 (A): ----- -0.142 ----- ----- ----- 0.713 RESID 12 (W): ----- -0.325 ----- ----- ----- 1.304 RESID 13 (A): ----- 0.011 ----- ----- ----- -0.257 RESID 17 (P): ----- -0.355 ----- ----- ----- ----- RESID 18 (P): ----- -0.668 ----- ----- ----- ----- RESID 19 (P): ----- -0.209 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 12 Average Difference: 0.243 +/- 0.175 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: 0.586 ppm Count: 9 Average Difference: -0.275 +/- 0.549 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.300 -0.054 RESID 2 (A): H 8.311 8.311 8.208 0.103 RESID 3 (Y): HA 3.952 3.952 4.270 -0.318 RESID 3 (Y): H 8.849 8.849 8.519 0.330 RESID 4 (A): HA 4.083 4.083 4.195 -0.112 RESID 4 (A): H 8.311 8.311 8.595 -0.284 RESID 5 (Q): HA 3.950 3.950 4.168 -0.218 RESID 5 (Q): H 8.129 8.129 8.445 -0.316 RESID 6 (W): HA 4.096 4.096 4.177 -0.081 RESID 6 (W): H 8.033 8.033 8.111 -0.078 RESID 7 (L): HA 3.284 3.284 3.484 -0.200 RESID 7 (L): H 8.381 8.381 7.822 0.559 RESID 8 (A): HA 4.000 4.000 4.140 -0.140 RESID 8 (A): H 8.161 8.161 7.429 0.732 RESID 12 (W): HA 4.596 4.596 4.845 -0.249 RESID 12 (W): H 9.118 9.118 7.647 1.471 RESID 13 (A): HA 4.351 4.351 4.326 0.025 RESID 13 (A): H 7.806 7.806 8.069 -0.263 RESID 17 (P): HA 3.999 3.999 4.329 -0.330 RESID 18 (P): HA 2.030 2.030 2.698 -0.668 RESID 19 (P): HA 4.289 4.289 4.472 -0.183 N HA C CA CB H RESID 3 (Y): ----- -0.318 ----- ----- ----- 0.330 RESID 4 (A): ----- -0.112 ----- ----- ----- -0.284 RESID 5 (Q): ----- -0.218 ----- ----- ----- -0.316 RESID 6 (W): ----- -0.081 ----- ----- ----- -0.078 RESID 7 (L): ----- -0.200 ----- ----- ----- 0.559 RESID 8 (A): ----- -0.140 ----- ----- ----- 0.732 RESID 12 (W): ----- -0.249 ----- ----- ----- 1.471 RESID 13 (A): ----- 0.025 ----- ----- ----- -0.263 RESID 17 (P): ----- -0.330 ----- ----- ----- ----- RESID 18 (P): ----- -0.668 ----- ----- ----- ----- RESID 19 (P): ----- -0.183 ----- ----- ----- ----- 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: 12 Average Difference: 0.211 +/- 0.178 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: 0.613 ppm Count: 9 Average Difference: -0.250 +/- 0.594 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.233 0.013 RESID 2 (A): H 8.311 8.311 8.618 -0.307 RESID 3 (Y): HA 3.952 3.952 4.141 -0.189 RESID 3 (Y): H 8.849 8.849 8.246 0.603 RESID 4 (A): HA 4.083 4.083 4.195 -0.112 RESID 4 (A): H 8.311 8.311 8.508 -0.197 RESID 5 (Q): HA 3.950 3.950 4.123 -0.173 RESID 5 (Q): H 8.129 8.129 7.783 0.346 RESID 6 (W): HA 4.096 4.096 4.160 -0.064 RESID 6 (W): H 8.033 8.033 8.333 -0.300 RESID 7 (L): HA 3.284 3.284 3.501 -0.217 RESID 7 (L): H 8.381 8.381 7.769 0.612 RESID 8 (A): HA 4.000 4.000 4.145 -0.145 RESID 8 (A): H 8.161 8.161 7.446 0.715 RESID 12 (W): HA 4.596 4.596 4.843 -0.247 RESID 12 (W): H 9.118 9.118 7.632 1.486 RESID 13 (A): HA 4.351 4.351 4.327 0.024 RESID 13 (A): H 7.806 7.806 8.070 -0.264 RESID 17 (P): HA 3.999 3.999 4.333 -0.334 RESID 18 (P): HA 2.030 2.030 2.662 -0.632 RESID 19 (P): HA 4.289 4.289 4.498 -0.209 N HA C CA CB H RESID 3 (Y): ----- -0.189 ----- ----- ----- 0.603 RESID 4 (A): ----- -0.112 ----- ----- ----- -0.197 RESID 5 (Q): ----- -0.173 ----- ----- ----- 0.346 RESID 6 (W): ----- -0.064 ----- ----- ----- -0.300 RESID 7 (L): ----- -0.217 ----- ----- ----- 0.612 RESID 8 (A): ----- -0.145 ----- ----- ----- 0.715 RESID 12 (W): ----- -0.247 ----- ----- ----- 1.486 RESID 13 (A): ----- 0.024 ----- ----- ----- -0.264 RESID 17 (P): ----- -0.334 ----- ----- ----- ----- RESID 18 (P): ----- -0.632 ----- ----- ----- ----- RESID 19 (P): ----- -0.209 ----- ----- ----- ----- 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: 12 Average Difference: 0.190 +/- 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: 0.656 ppm Count: 9 Average Difference: -0.299 +/- 0.619 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.512 -0.266 RESID 2 (A): H 8.311 8.311 8.612 -0.301 RESID 3 (Y): HA 3.952 3.952 4.087 -0.135 RESID 3 (Y): H 8.849 8.849 7.929 0.920 RESID 4 (A): HA 4.083 4.083 4.065 0.018 RESID 4 (A): H 8.311 8.311 8.771 -0.460 RESID 5 (Q): HA 3.950 3.950 4.104 -0.154 RESID 5 (Q): H 8.129 8.129 8.153 -0.024 RESID 6 (W): HA 4.096 4.096 4.166 -0.070 RESID 6 (W): H 8.033 8.033 8.120 -0.087 RESID 7 (L): HA 3.284 3.284 3.508 -0.224 RESID 7 (L): H 8.381 8.381 7.811 0.570 RESID 8 (A): HA 4.000 4.000 4.151 -0.151 RESID 8 (A): H 8.161 8.161 7.490 0.671 RESID 12 (W): HA 4.596 4.596 4.914 -0.318 RESID 12 (W): H 9.118 9.118 7.811 1.307 RESID 13 (A): HA 4.351 4.351 4.316 0.035 RESID 13 (A): H 7.806 7.806 8.069 -0.263 RESID 17 (P): HA 3.999 3.999 4.325 -0.326 RESID 18 (P): HA 2.030 2.030 2.669 -0.639 RESID 19 (P): HA 4.289 4.289 4.494 -0.205 N HA C CA CB H RESID 3 (Y): ----- -0.135 ----- ----- ----- 0.920 RESID 4 (A): ----- 0.018 ----- ----- ----- -0.460 RESID 5 (Q): ----- -0.154 ----- ----- ----- -0.024 RESID 6 (W): ----- -0.070 ----- ----- ----- -0.087 RESID 7 (L): ----- -0.224 ----- ----- ----- 0.570 RESID 8 (A): ----- -0.151 ----- ----- ----- 0.671 RESID 12 (W): ----- -0.318 ----- ----- ----- 1.307 RESID 13 (A): ----- 0.035 ----- ----- ----- -0.263 RESID 17 (P): ----- -0.326 ----- ----- ----- ----- RESID 18 (P): ----- -0.639 ----- ----- ----- ----- RESID 19 (P): ----- -0.205 ----- ----- ----- ----- 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: 12 Average Difference: 0.203 +/- 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: 0.642 ppm Count: 9 Average Difference: -0.259 +/- 0.623 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.357 -0.111 RESID 2 (A): H 8.311 8.311 8.005 0.306 RESID 3 (Y): HA 3.952 3.952 4.268 -0.316 RESID 3 (Y): H 8.849 8.849 8.518 0.331 RESID 4 (A): HA 4.083 4.083 4.192 -0.109 RESID 4 (A): H 8.311 8.311 8.595 -0.284 RESID 5 (Q): HA 3.950 3.950 4.165 -0.215 RESID 5 (Q): H 8.129 8.129 8.448 -0.319 RESID 6 (W): HA 4.096 4.096 4.175 -0.079 RESID 6 (W): H 8.033 8.033 8.133 -0.100 RESID 7 (L): HA 3.284 3.284 3.497 -0.213 RESID 7 (L): H 8.381 8.381 7.818 0.563 RESID 8 (A): HA 4.000 4.000 4.137 -0.137 RESID 8 (A): H 8.161 8.161 7.457 0.704 RESID 12 (W): HA 4.596 4.596 4.839 -0.243 RESID 12 (W): H 9.118 9.118 7.634 1.484 RESID 13 (A): HA 4.351 4.351 4.304 0.047 RESID 13 (A): H 7.806 7.806 8.074 -0.268 RESID 17 (P): HA 3.999 3.999 4.288 -0.289 RESID 18 (P): HA 2.030 2.030 2.678 -0.648 RESID 19 (P): HA 4.289 4.289 4.490 -0.201 N HA C CA CB H RESID 3 (Y): ----- -0.316 ----- ----- ----- 0.331 RESID 4 (A): ----- -0.109 ----- ----- ----- -0.284 RESID 5 (Q): ----- -0.215 ----- ----- ----- -0.319 RESID 6 (W): ----- -0.079 ----- ----- ----- -0.100 RESID 7 (L): ----- -0.213 ----- ----- ----- 0.563 RESID 8 (A): ----- -0.137 ----- ----- ----- 0.704 RESID 12 (W): ----- -0.243 ----- ----- ----- 1.484 RESID 13 (A): ----- 0.047 ----- ----- ----- -0.268 RESID 17 (P): ----- -0.289 ----- ----- ----- ----- RESID 18 (P): ----- -0.648 ----- ----- ----- ----- RESID 19 (P): ----- -0.201 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 12 Average Difference: 0.209 +/- 0.170 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: 0.622 ppm Count: 9 Average Difference: -0.269 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.535 -0.289 RESID 2 (A): H 8.311 8.311 8.231 0.080 RESID 3 (Y): HA 3.952 3.952 4.265 -0.313 RESID 3 (Y): H 8.849 8.849 8.481 0.368 RESID 4 (A): HA 4.083 4.083 4.186 -0.103 RESID 4 (A): H 8.311 8.311 8.600 -0.289 RESID 5 (Q): HA 3.950 3.950 4.138 -0.188 RESID 5 (Q): H 8.129 8.129 8.486 -0.357 RESID 6 (W): HA 4.096 4.096 4.171 -0.075 RESID 6 (W): H 8.033 8.033 8.091 -0.058 RESID 7 (L): HA 3.284 3.284 3.495 -0.211 RESID 7 (L): H 8.381 8.381 7.835 0.546 RESID 8 (A): HA 4.000 4.000 4.156 -0.156 RESID 8 (A): H 8.161 8.161 7.468 0.693 RESID 12 (W): HA 4.596 4.596 4.842 -0.246 RESID 12 (W): H 9.118 9.118 7.641 1.477 RESID 13 (A): HA 4.351 4.351 4.310 0.041 RESID 13 (A): H 7.806 7.806 8.072 -0.266 RESID 17 (P): HA 3.999 3.999 4.310 -0.311 RESID 18 (P): HA 2.030 2.030 2.698 -0.668 RESID 19 (P): HA 4.289 4.289 4.471 -0.182 N HA C CA CB H RESID 3 (Y): ----- -0.313 ----- ----- ----- 0.368 RESID 4 (A): ----- -0.103 ----- ----- ----- -0.289 RESID 5 (Q): ----- -0.188 ----- ----- ----- -0.357 RESID 6 (W): ----- -0.075 ----- ----- ----- -0.058 RESID 7 (L): ----- -0.211 ----- ----- ----- 0.546 RESID 8 (A): ----- -0.156 ----- ----- ----- 0.693 RESID 12 (W): ----- -0.246 ----- ----- ----- 1.477 RESID 13 (A): ----- 0.041 ----- ----- ----- -0.266 RESID 17 (P): ----- -0.311 ----- ----- ----- ----- RESID 18 (P): ----- -0.668 ----- ----- ----- ----- RESID 19 (P): ----- -0.182 ----- ----- ----- ----- 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: 12 Average Difference: 0.225 +/- 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: 0.613 ppm Count: 9 Average Difference: -0.244 +/- 0.597 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.340 -0.094 RESID 2 (A): H 8.311 8.311 7.942 0.369 RESID 3 (Y): HA 3.952 3.952 4.190 -0.238 RESID 3 (Y): H 8.849 8.849 8.504 0.345 RESID 4 (A): HA 4.083 4.083 4.201 -0.118 RESID 4 (A): H 8.311 8.311 8.568 -0.257 RESID 5 (Q): HA 3.950 3.950 4.166 -0.216 RESID 5 (Q): H 8.129 8.129 8.385 -0.256 RESID 6 (W): HA 4.096 4.096 4.168 -0.072 RESID 6 (W): H 8.033 8.033 8.340 -0.307 RESID 7 (L): HA 3.284 3.284 3.506 -0.222 RESID 7 (L): H 8.381 8.381 7.758 0.623 RESID 8 (A): HA 4.000 4.000 4.144 -0.144 RESID 8 (A): H 8.161 8.161 7.466 0.695 RESID 12 (W): HA 4.596 4.596 4.837 -0.241 RESID 12 (W): H 9.118 9.118 7.634 1.484 RESID 13 (A): HA 4.351 4.351 4.321 0.030 RESID 13 (A): H 7.806 7.806 8.070 -0.264 RESID 17 (P): HA 3.999 3.999 4.331 -0.332 RESID 18 (P): HA 2.030 2.030 2.683 -0.653 RESID 19 (P): HA 4.289 4.289 4.493 -0.204 N HA C CA CB H RESID 3 (Y): ----- -0.238 ----- ----- ----- 0.345 RESID 4 (A): ----- -0.118 ----- ----- ----- -0.257 RESID 5 (Q): ----- -0.216 ----- ----- ----- -0.256 RESID 6 (W): ----- -0.072 ----- ----- ----- -0.307 RESID 7 (L): ----- -0.222 ----- ----- ----- 0.623 RESID 8 (A): ----- -0.144 ----- ----- ----- 0.695 RESID 12 (W): ----- -0.241 ----- ----- ----- 1.484 RESID 13 (A): ----- 0.030 ----- ----- ----- -0.264 RESID 17 (P): ----- -0.332 ----- ----- ----- ----- RESID 18 (P): ----- -0.653 ----- ----- ----- ----- RESID 19 (P): ----- -0.204 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 12 Average Difference: 0.209 +/- 0.170 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: 0.635 ppm Count: 9 Average Difference: -0.270 +/- 0.609 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.328 -0.082 RESID 2 (A): H 8.311 8.311 8.275 0.036 RESID 3 (Y): HA 3.952 3.952 4.268 -0.316 RESID 3 (Y): H 8.849 8.849 8.513 0.336 RESID 4 (A): HA 4.083 4.083 4.186 -0.103 RESID 4 (A): H 8.311 8.311 8.597 -0.286 RESID 5 (Q): HA 3.950 3.950 4.151 -0.201 RESID 5 (Q): H 8.129 8.129 8.543 -0.414 RESID 6 (W): HA 4.096 4.096 4.171 -0.075 RESID 6 (W): H 8.033 8.033 8.150 -0.117 RESID 7 (L): HA 3.284 3.284 3.495 -0.211 RESID 7 (L): H 8.381 8.381 7.823 0.558 RESID 8 (A): HA 4.000 4.000 4.138 -0.138 RESID 8 (A): H 8.161 8.161 7.432 0.729 RESID 12 (W): HA 4.596 4.596 4.840 -0.244 RESID 12 (W): H 9.118 9.118 7.632 1.486 RESID 13 (A): HA 4.351 4.351 4.312 0.039 RESID 13 (A): H 7.806 7.806 8.072 -0.266 RESID 17 (P): HA 3.999 3.999 4.310 -0.311 RESID 18 (P): HA 2.030 2.030 2.688 -0.658 RESID 19 (P): HA 4.289 4.289 4.488 -0.199 N HA C CA CB H RESID 3 (Y): ----- -0.316 ----- ----- ----- 0.336 RESID 4 (A): ----- -0.103 ----- ----- ----- -0.286 RESID 5 (Q): ----- -0.201 ----- ----- ----- -0.414 RESID 6 (W): ----- -0.075 ----- ----- ----- -0.117 RESID 7 (L): ----- -0.211 ----- ----- ----- 0.558 RESID 8 (A): ----- -0.138 ----- ----- ----- 0.729 RESID 12 (W): ----- -0.244 ----- ----- ----- 1.486 RESID 13 (A): ----- 0.039 ----- ----- ----- -0.266 RESID 17 (P): ----- -0.311 ----- ----- ----- ----- RESID 18 (P): ----- -0.658 ----- ----- ----- ----- RESID 19 (P): ----- -0.199 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 12 Average Difference: 0.208 +/- 0.175 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: 0.624 ppm Count: 9 Average Difference: -0.229 +/- 0.616 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.363 -0.117 RESID 2 (A): H 8.311 8.311 8.323 -0.012 RESID 3 (Y): HA 3.952 3.952 4.175 -0.223 RESID 3 (Y): H 8.849 8.849 8.452 0.397 RESID 4 (A): HA 4.083 4.083 4.197 -0.114 RESID 4 (A): H 8.311 8.311 8.512 -0.201 RESID 5 (Q): HA 3.950 3.950 4.111 -0.161 RESID 5 (Q): H 8.129 8.129 7.908 0.221 RESID 6 (W): HA 4.096 4.096 4.167 -0.071 RESID 6 (W): H 8.033 8.033 8.259 -0.226 RESID 7 (L): HA 3.284 3.284 3.507 -0.223 RESID 7 (L): H 8.381 8.381 7.777 0.604 RESID 8 (A): HA 4.000 4.000 4.150 -0.150 RESID 8 (A): H 8.161 8.161 7.498 0.663 RESID 12 (W): HA 4.596 4.596 4.832 -0.236 RESID 12 (W): H 9.118 9.118 7.635 1.483 RESID 13 (A): HA 4.351 4.351 4.297 0.054 RESID 13 (A): H 7.806 7.806 8.082 -0.276 RESID 17 (P): HA 3.999 3.999 4.308 -0.309 RESID 18 (P): HA 2.030 2.030 2.690 -0.660 RESID 19 (P): HA 4.289 4.289 4.471 -0.182 N HA C CA CB H RESID 3 (Y): ----- -0.223 ----- ----- ----- 0.397 RESID 4 (A): ----- -0.114 ----- ----- ----- -0.201 RESID 5 (Q): ----- -0.161 ----- ----- ----- 0.221 RESID 6 (W): ----- -0.071 ----- ----- ----- -0.226 RESID 7 (L): ----- -0.223 ----- ----- ----- 0.604 RESID 8 (A): ----- -0.150 ----- ----- ----- 0.663 RESID 12 (W): ----- -0.236 ----- ----- ----- 1.483 RESID 13 (A): ----- 0.054 ----- ----- ----- -0.276 RESID 17 (P): ----- -0.309 ----- ----- ----- ----- RESID 18 (P): ----- -0.660 ----- ----- ----- ----- RESID 19 (P): ----- -0.182 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 12 Average Difference: 0.199 +/- 0.172 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: 0.613 ppm Count: 9 Average Difference: -0.295 +/- 0.570 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.602 -0.356 RESID 2 (A): H 8.311 8.311 8.653 -0.342 RESID 3 (Y): HA 3.952 3.952 4.060 -0.108 RESID 3 (Y): H 8.849 8.849 8.004 0.845 RESID 4 (A): HA 4.083 4.083 4.039 0.044 RESID 4 (A): H 8.311 8.311 8.153 0.158 RESID 5 (Q): HA 3.950 3.950 4.087 -0.137 RESID 5 (Q): H 8.129 8.129 8.183 -0.054 RESID 6 (W): HA 4.096 4.096 4.174 -0.078 RESID 6 (W): H 8.033 8.033 7.924 0.109 RESID 7 (L): HA 3.284 3.284 3.500 -0.216 RESID 7 (L): H 8.381 8.381 7.857 0.524 RESID 8 (A): HA 4.000 4.000 4.151 -0.151 RESID 8 (A): H 8.161 8.161 7.506 0.655 RESID 12 (W): HA 4.596 4.596 4.845 -0.249 RESID 12 (W): H 9.118 9.118 7.633 1.485 RESID 13 (A): HA 4.351 4.351 4.318 0.033 RESID 13 (A): H 7.806 7.806 8.076 -0.270 RESID 17 (P): HA 3.999 3.999 4.329 -0.330 RESID 18 (P): HA 2.030 2.030 2.703 -0.673 RESID 19 (P): HA 4.289 4.289 4.471 -0.182 N HA C CA CB H RESID 3 (Y): ----- -0.108 ----- ----- ----- 0.845 RESID 4 (A): ----- 0.044 ----- ----- ----- 0.158 RESID 5 (Q): ----- -0.137 ----- ----- ----- -0.054 RESID 6 (W): ----- -0.078 ----- ----- ----- 0.109 RESID 7 (L): ----- -0.216 ----- ----- ----- 0.524 RESID 8 (A): ----- -0.151 ----- ----- ----- 0.655 RESID 12 (W): ----- -0.249 ----- ----- ----- 1.485 RESID 13 (A): ----- 0.033 ----- ----- ----- -0.270 RESID 17 (P): ----- -0.330 ----- ----- ----- ----- RESID 18 (P): ----- -0.673 ----- ----- ----- ----- RESID 19 (P): ----- -0.182 ----- ----- ----- ----- 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: 12 Average Difference: 0.200 +/- 0.193 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: 0.654 ppm Count: 9 Average Difference: -0.346 +/- 0.589 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.502 -0.256 RESID 2 (A): H 8.311 8.311 8.543 -0.232 RESID 3 (Y): HA 3.952 3.952 4.120 -0.168 RESID 3 (Y): H 8.849 8.849 8.277 0.572 RESID 4 (A): HA 4.083 4.083 4.063 0.020 RESID 4 (A): H 8.311 8.311 8.938 -0.627 RESID 5 (Q): HA 3.950 3.950 4.101 -0.151 RESID 5 (Q): H 8.129 8.129 8.148 -0.019 RESID 6 (W): HA 4.096 4.096 4.170 -0.074 RESID 6 (W): H 8.033 8.033 8.224 -0.191 RESID 7 (L): HA 3.284 3.284 3.504 -0.220 RESID 7 (L): H 8.381 8.381 7.799 0.582 RESID 8 (A): HA 4.000 4.000 4.147 -0.147 RESID 8 (A): H 8.161 8.161 7.470 0.691 RESID 12 (W): HA 4.596 4.596 4.842 -0.246 RESID 12 (W): H 9.118 9.118 7.626 1.492 RESID 13 (A): HA 4.351 4.351 4.316 0.035 RESID 13 (A): H 7.806 7.806 8.073 -0.267 RESID 17 (P): HA 3.999 3.999 4.328 -0.329 RESID 18 (P): HA 2.030 2.030 2.682 -0.652 RESID 19 (P): HA 4.289 4.289 4.480 -0.191 N HA C CA CB H RESID 3 (Y): ----- -0.168 ----- ----- ----- 0.572 RESID 4 (A): ----- 0.020 ----- ----- ----- -0.627 RESID 5 (Q): ----- -0.151 ----- ----- ----- -0.019 RESID 6 (W): ----- -0.074 ----- ----- ----- -0.191 RESID 7 (L): ----- -0.220 ----- ----- ----- 0.582 RESID 8 (A): ----- -0.147 ----- ----- ----- 0.691 RESID 12 (W): ----- -0.246 ----- ----- ----- 1.492 RESID 13 (A): ----- 0.035 ----- ----- ----- -0.267 RESID 17 (P): ----- -0.329 ----- ----- ----- ----- RESID 18 (P): ----- -0.652 ----- ----- ----- ----- RESID 19 (P): ----- -0.191 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 12 Average Difference: 0.198 +/- 0.179 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: 0.660 ppm Count: 9 Average Difference: -0.222 +/- 0.660 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.000 0.246 RESID 2 (A): H 8.311 8.311 8.250 0.061 RESID 3 (Y): HA 3.952 3.952 4.199 -0.247 RESID 3 (Y): H 8.849 8.849 8.245 0.604 RESID 4 (A): HA 4.083 4.083 4.108 -0.025 RESID 4 (A): H 8.311 8.311 8.518 -0.207 RESID 5 (Q): HA 3.950 3.950 4.165 -0.215 RESID 5 (Q): H 8.129 8.129 8.535 -0.406 RESID 6 (W): HA 4.096 4.096 4.174 -0.078 RESID 6 (W): H 8.033 8.033 8.061 -0.028 RESID 7 (L): HA 3.284 3.284 3.483 -0.199 RESID 7 (L): H 8.381 8.381 7.842 0.539 RESID 8 (A): HA 4.000 4.000 4.143 -0.143 RESID 8 (A): H 8.161 8.161 7.446 0.715 RESID 12 (W): HA 4.596 4.596 4.846 -0.250 RESID 12 (W): H 9.118 9.118 7.643 1.475 RESID 13 (A): HA 4.351 4.351 4.323 0.028 RESID 13 (A): H 7.806 7.806 8.070 -0.264 RESID 17 (P): HA 3.999 3.999 4.328 -0.329 RESID 18 (P): HA 2.030 2.030 2.708 -0.678 RESID 19 (P): HA 4.289 4.289 4.481 -0.192 N HA C CA CB H RESID 3 (Y): ----- -0.247 ----- ----- ----- 0.604 RESID 4 (A): ----- -0.025 ----- ----- ----- -0.207 RESID 5 (Q): ----- -0.215 ----- ----- ----- -0.406 RESID 6 (W): ----- -0.078 ----- ----- ----- -0.028 RESID 7 (L): ----- -0.199 ----- ----- ----- 0.539 RESID 8 (A): ----- -0.143 ----- ----- ----- 0.715 RESID 12 (W): ----- -0.250 ----- ----- ----- 1.475 RESID 13 (A): ----- 0.028 ----- ----- ----- -0.264 RESID 17 (P): ----- -0.329 ----- ----- ----- ----- RESID 18 (P): ----- -0.678 ----- ----- ----- ----- RESID 19 (P): ----- -0.192 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 12 Average Difference: 0.174 +/- 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: 0.635 ppm Count: 9 Average Difference: -0.277 +/- 0.606 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.318 -0.072 RESID 2 (A): H 8.311 8.311 8.099 0.212 RESID 3 (Y): HA 3.952 3.952 4.187 -0.235 RESID 3 (Y): H 8.849 8.849 8.496 0.353 RESID 4 (A): HA 4.083 4.083 4.147 -0.064 RESID 4 (A): H 8.311 8.311 8.333 -0.022 RESID 5 (Q): HA 3.950 3.950 4.116 -0.166 RESID 5 (Q): H 8.129 8.129 8.004 0.125 RESID 6 (W): HA 4.096 4.096 4.169 -0.073 RESID 6 (W): H 8.033 8.033 8.313 -0.280 RESID 7 (L): HA 3.284 3.284 3.500 -0.216 RESID 7 (L): H 8.381 8.381 7.769 0.612 RESID 8 (A): HA 4.000 4.000 4.148 -0.148 RESID 8 (A): H 8.161 8.161 7.454 0.707 RESID 12 (W): HA 4.596 4.596 4.846 -0.250 RESID 12 (W): H 9.118 9.118 7.640 1.478 RESID 13 (A): HA 4.351 4.351 4.327 0.024 RESID 13 (A): H 7.806 7.806 8.076 -0.270 RESID 17 (P): HA 3.999 3.999 4.344 -0.345 RESID 18 (P): HA 2.030 2.030 2.694 -0.664 RESID 19 (P): HA 4.289 4.289 4.474 -0.185 N HA C CA CB H RESID 3 (Y): ----- -0.235 ----- ----- ----- 0.353 RESID 4 (A): ----- -0.064 ----- ----- ----- -0.022 RESID 5 (Q): ----- -0.166 ----- ----- ----- 0.125 RESID 6 (W): ----- -0.073 ----- ----- ----- -0.280 RESID 7 (L): ----- -0.216 ----- ----- ----- 0.612 RESID 8 (A): ----- -0.148 ----- ----- ----- 0.707 RESID 12 (W): ----- -0.250 ----- ----- ----- 1.478 RESID 13 (A): ----- 0.024 ----- ----- ----- -0.270 RESID 17 (P): ----- -0.345 ----- ----- ----- ----- RESID 18 (P): ----- -0.664 ----- ----- ----- ----- RESID 19 (P): ----- -0.185 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 12 Average Difference: 0.200 +/- 0.177 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: 0.614 ppm Count: 9 Average Difference: -0.324 +/- 0.554 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.291 -0.045 RESID 2 (A): H 8.311 8.311 8.228 0.083 RESID 3 (Y): HA 3.952 3.952 4.190 -0.238 RESID 3 (Y): H 8.849 8.849 8.472 0.377 RESID 4 (A): HA 4.083 4.083 4.205 -0.122 RESID 4 (A): H 8.311 8.311 8.566 -0.255 RESID 5 (Q): HA 3.950 3.950 4.136 -0.186 RESID 5 (Q): H 8.129 8.129 7.681 0.448 RESID 6 (W): HA 4.096 4.096 4.165 -0.069 RESID 6 (W): H 8.033 8.033 8.333 -0.300 RESID 7 (L): HA 3.284 3.284 3.508 -0.224 RESID 7 (L): H 8.381 8.381 7.781 0.600 RESID 8 (A): HA 4.000 4.000 4.156 -0.156 RESID 8 (A): H 8.161 8.161 7.444 0.717 RESID 12 (W): HA 4.596 4.596 4.843 -0.247 RESID 12 (W): H 9.118 9.118 7.622 1.496 RESID 13 (A): HA 4.351 4.351 4.321 0.030 RESID 13 (A): H 7.806 7.806 8.071 -0.265 RESID 17 (P): HA 3.999 3.999 4.331 -0.332 RESID 18 (P): HA 2.030 2.030 2.696 -0.666 RESID 19 (P): HA 4.289 4.289 4.490 -0.201 N HA C CA CB H RESID 3 (Y): ----- -0.238 ----- ----- ----- 0.377 RESID 4 (A): ----- -0.122 ----- ----- ----- -0.255 RESID 5 (Q): ----- -0.186 ----- ----- ----- 0.448 RESID 6 (W): ----- -0.069 ----- ----- ----- -0.300 RESID 7 (L): ----- -0.224 ----- ----- ----- 0.600 RESID 8 (A): ----- -0.156 ----- ----- ----- 0.717 RESID 12 (W): ----- -0.247 ----- ----- ----- 1.496 RESID 13 (A): ----- 0.030 ----- ----- ----- -0.265 RESID 17 (P): ----- -0.332 ----- ----- ----- ----- RESID 18 (P): ----- -0.666 ----- ----- ----- ----- RESID 19 (P): ----- -0.201 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 12 Average Difference: 0.204 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 9 Average Difference: -0.322 +/- 0.587 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 4.560 -0.314 RESID 2 (A): H 8.311 8.311 8.621 -0.310 RESID 3 (Y): HA 3.952 3.952 4.053 -0.101 RESID 3 (Y): H 8.849 8.849 8.002 0.848 RESID 4 (A): HA 4.083 4.083 4.040 0.043 RESID 4 (A): H 8.311 8.311 8.315 -0.004 RESID 5 (Q): HA 3.950 3.950 4.087 -0.137 RESID 5 (Q): H 8.129 8.129 8.217 -0.088 RESID 6 (W): HA 4.096 4.096 4.172 -0.076 RESID 6 (W): H 8.033 8.033 7.991 0.042 RESID 7 (L): HA 3.284 3.284 3.501 -0.217 RESID 7 (L): H 8.381 8.381 7.852 0.529 RESID 8 (A): HA 4.000 4.000 4.173 -0.173 RESID 8 (A): H 8.161 8.161 7.544 0.617 RESID 12 (W): HA 4.596 4.596 4.840 -0.244 RESID 12 (W): H 9.118 9.118 7.625 1.493 RESID 13 (A): HA 4.351 4.351 4.321 0.030 RESID 13 (A): H 7.806 7.806 8.065 -0.259 RESID 17 (P): HA 3.999 3.999 4.317 -0.318 RESID 18 (P): HA 2.030 2.030 2.693 -0.663 RESID 19 (P): HA 4.289 4.289 4.494 -0.205 N HA C CA CB H RESID 3 (Y): ----- -0.101 ----- ----- ----- 0.848 RESID 4 (A): ----- 0.043 ----- ----- ----- -0.004 RESID 5 (Q): ----- -0.137 ----- ----- ----- -0.088 RESID 6 (W): ----- -0.076 ----- ----- ----- 0.042 RESID 7 (L): ----- -0.217 ----- ----- ----- 0.529 RESID 8 (A): ----- -0.173 ----- ----- ----- 0.617 RESID 12 (W): ----- -0.244 ----- ----- ----- 1.493 RESID 13 (A): ----- 0.030 ----- ----- ----- -0.259 RESID 17 (P): ----- -0.318 ----- ----- ----- ----- RESID 18 (P): ----- -0.663 ----- ----- ----- ----- RESID 19 (P): ----- -0.205 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 12 Average Difference: 0.198 +/- 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: 0.648 ppm Count: 9 Average Difference: -0.319 +/- 0.599 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 3.940 0.306 RESID 2 (A): H 8.311 8.311 8.457 -0.146 RESID 3 (Y): HA 3.952 3.952 4.187 -0.235 RESID 3 (Y): H 8.849 8.849 8.321 0.528 RESID 4 (A): HA 4.083 4.083 4.102 -0.019 RESID 4 (A): H 8.311 8.311 8.268 0.043 RESID 5 (Q): HA 3.950 3.950 4.160 -0.210 RESID 5 (Q): H 8.129 8.129 8.514 -0.385 RESID 6 (W): HA 4.096 4.096 4.167 -0.071 RESID 6 (W): H 8.033 8.033 8.112 -0.079 RESID 7 (L): HA 3.284 3.284 3.488 -0.204 RESID 7 (L): H 8.381 8.381 7.806 0.575 RESID 8 (A): HA 4.000 4.000 4.146 -0.146 RESID 8 (A): H 8.161 8.161 7.461 0.700 RESID 12 (W): HA 4.596 4.596 4.845 -0.249 RESID 12 (W): H 9.118 9.118 7.640 1.478 RESID 13 (A): HA 4.351 4.351 4.318 0.033 RESID 13 (A): H 7.806 7.806 8.074 -0.268 RESID 17 (P): HA 3.999 3.999 4.323 -0.324 RESID 18 (P): HA 2.030 2.030 2.689 -0.659 RESID 19 (P): HA 4.289 4.289 4.480 -0.191 N HA C CA CB H RESID 3 (Y): ----- -0.235 ----- ----- ----- 0.528 RESID 4 (A): ----- -0.019 ----- ----- ----- 0.043 RESID 5 (Q): ----- -0.210 ----- ----- ----- -0.385 RESID 6 (W): ----- -0.071 ----- ----- ----- -0.079 RESID 7 (L): ----- -0.204 ----- ----- ----- 0.575 RESID 8 (A): ----- -0.146 ----- ----- ----- 0.700 RESID 12 (W): ----- -0.249 ----- ----- ----- 1.478 RESID 13 (A): ----- 0.033 ----- ----- ----- -0.268 RESID 17 (P): ----- -0.324 ----- ----- ----- ----- RESID 18 (P): ----- -0.659 ----- ----- ----- ----- RESID 19 (P): ----- -0.191 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 12 Average Difference: 0.164 +/- 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: 0.626 ppm Count: 9 Average Difference: -0.272 +/- 0.599 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.246 4.246 3.952 0.294 RESID 2 (A): H 8.311 8.311 8.529 -0.218 RESID 3 (Y): HA 3.952 3.952 4.195 -0.243 RESID 3 (Y): H 8.849 8.849 8.266 0.583 RESID 4 (A): HA 4.083 4.083 4.104 -0.021 RESID 4 (A): H 8.311 8.311 8.316 -0.005 RESID 5 (Q): HA 3.950 3.950 4.165 -0.215 RESID 5 (Q): H 8.129 8.129 8.537 -0.408 RESID 6 (W): HA 4.096 4.096 4.178 -0.082 RESID 6 (W): H 8.033 8.033 8.061 -0.028 RESID 7 (L): HA 3.284 3.284 3.484 -0.200 RESID 7 (L): H 8.381 8.381 7.830 0.551 RESID 8 (A): HA 4.000 4.000 4.163 -0.163 RESID 8 (A): H 8.161 8.161 7.464 0.697 RESID 12 (W): HA 4.596 4.596 4.919 -0.323 RESID 12 (W): H 9.118 9.118 7.819 1.299 RESID 13 (A): HA 4.351 4.351 4.318 0.033 RESID 13 (A): H 7.806 7.806 8.067 -0.261 RESID 17 (P): HA 3.999 3.999 4.316 -0.317 RESID 18 (P): HA 2.030 2.030 2.696 -0.666 RESID 19 (P): HA 4.289 4.289 4.468 -0.179 N HA C CA CB H RESID 3 (Y): ----- -0.243 ----- ----- ----- 0.583 RESID 4 (A): ----- -0.021 ----- ----- ----- -0.005 RESID 5 (Q): ----- -0.215 ----- ----- ----- -0.408 RESID 6 (W): ----- -0.082 ----- ----- ----- -0.028 RESID 7 (L): ----- -0.200 ----- ----- ----- 0.551 RESID 8 (A): ----- -0.163 ----- ----- ----- 0.697 RESID 12 (W): ----- -0.323 ----- ----- ----- 1.299 RESID 13 (A): ----- 0.033 ----- ----- ----- -0.261 RESID 17 (P): ----- -0.317 ----- ----- ----- ----- RESID 18 (P): ----- -0.666 ----- ----- ----- ----- RESID 19 (P): ----- -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: 0.281 ppm Count: 12 Average Difference: 0.174 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 9 Average Difference: -0.246 +/- 0.565 ppm