For BMRB entry 18658: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.397 0.064 RESID 3 (S): HA 4.397 4.397 4.106 0.291 RESID 3 (S): H 8.075 8.075 8.027 0.048 RESID 4 (L): HA 4.258 4.258 4.090 0.168 RESID 4 (L): H 7.915 7.915 8.174 -0.259 RESID 5 (F): HA 4.581 4.581 4.261 0.320 RESID 5 (F): H 7.956 7.956 7.450 0.506 RESID 6 (R): HA 4.259 4.259 4.107 0.152 RESID 6 (R): H 8.086 8.086 8.603 -0.517 RESID 7 (S): HA 4.364 4.364 4.332 0.032 RESID 7 (S): H 8.250 8.250 7.994 0.256 RESID 8 (E): HA 4.175 4.175 4.348 -0.173 RESID 8 (E): H 8.968 8.968 7.691 1.277 RESID 9 (S): HA 4.236 4.236 4.186 0.050 RESID 9 (S): H 8.156 8.156 8.453 -0.297 RESID 10 (M): HA 4.401 4.401 4.312 0.089 RESID 10 (M): H 7.945 7.945 7.829 0.116 RESID 11 (C): HA 4.273 4.273 4.328 -0.055 RESID 11 (C): H 8.036 8.036 7.330 0.706 RESID 12 (L): HA 4.132 4.132 4.279 -0.147 RESID 12 (L): H 8.130 8.130 7.703 0.427 RESID 13 (A): HA 4.145 4.145 3.894 0.251 RESID 13 (A): H 8.026 8.026 8.400 -0.374 RESID 14 (Q): HA 4.078 4.078 4.128 -0.050 RESID 14 (Q): H 7.922 7.922 7.806 0.116 RESID 15 (L): HA 4.198 4.198 4.265 -0.067 RESID 15 (L): H 8.059 8.059 8.029 0.030 RESID 16 (F): HA 4.419 4.419 4.464 -0.045 RESID 16 (F): H 8.529 8.529 7.670 0.859 N HA C CA CB H RESID 3 (S): ----- 0.291 ----- ----- ----- 0.048 RESID 4 (L): ----- 0.168 ----- ----- ----- -0.259 RESID 5 (F): ----- 0.320 ----- ----- ----- 0.506 RESID 6 (R): ----- 0.152 ----- ----- ----- -0.517 RESID 7 (S): ----- 0.032 ----- ----- ----- 0.256 RESID 8 (E): ----- -0.173 ----- ----- ----- 1.277 RESID 9 (S): ----- 0.050 ----- ----- ----- -0.297 RESID 10 (M): ----- 0.089 ----- ----- ----- 0.116 RESID 11 (C): ----- -0.055 ----- ----- ----- 0.706 RESID 12 (L): ----- -0.147 ----- ----- ----- 0.427 RESID 13 (A): ----- 0.251 ----- ----- ----- -0.374 RESID 14 (Q): ----- -0.050 ----- ----- ----- 0.116 RESID 15 (L): ----- -0.067 ----- ----- ----- 0.030 RESID 16 (F): ----- -0.045 ----- ----- ----- 0.859 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 16 Average Difference: -0.075 +/- 0.155 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: 0.514 ppm Count: 15 Average Difference: -0.197 +/- 0.492 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.622 -0.161 RESID 3 (S): HA 4.397 4.397 4.486 -0.089 RESID 3 (S): H 8.075 8.075 8.181 -0.106 RESID 4 (L): HA 4.258 4.258 4.311 -0.053 RESID 4 (L): H 7.915 7.915 7.651 0.264 RESID 5 (F): HA 4.581 4.581 4.974 -0.393 RESID 5 (F): H 7.956 7.956 7.875 0.081 RESID 6 (R): HA 4.259 4.259 3.788 0.471 RESID 6 (R): H 8.086 8.086 7.794 0.292 RESID 7 (S): HA 4.364 4.364 4.258 0.106 RESID 7 (S): H 8.250 8.250 8.132 0.118 RESID 8 (E): HA 4.175 4.175 4.017 0.158 RESID 8 (E): H 8.968 8.968 8.234 0.734 RESID 9 (S): HA 4.236 4.236 4.206 0.030 RESID 9 (S): H 8.156 8.156 8.024 0.132 RESID 10 (M): HA 4.401 4.401 4.377 0.024 RESID 10 (M): H 7.945 7.945 7.445 0.500 RESID 11 (C): HA 4.273 4.273 4.364 -0.091 RESID 11 (C): H 8.036 8.036 7.793 0.243 RESID 12 (L): HA 4.132 4.132 4.273 -0.141 RESID 12 (L): H 8.130 8.130 8.029 0.101 RESID 13 (A): HA 4.145 4.145 3.898 0.247 RESID 13 (A): H 8.026 8.026 7.983 0.043 RESID 14 (Q): HA 4.078 4.078 4.128 -0.050 RESID 14 (Q): H 7.922 7.922 8.126 -0.204 RESID 15 (L): HA 4.198 4.198 4.264 -0.066 RESID 15 (L): H 8.059 8.059 8.011 0.048 RESID 16 (F): HA 4.419 4.419 4.466 -0.047 RESID 16 (F): H 8.529 8.529 7.663 0.866 N HA C CA CB H RESID 3 (S): ----- -0.089 ----- ----- ----- -0.106 RESID 4 (L): ----- -0.053 ----- ----- ----- 0.264 RESID 5 (F): ----- -0.393 ----- ----- ----- 0.081 RESID 6 (R): ----- 0.471 ----- ----- ----- 0.292 RESID 7 (S): ----- 0.106 ----- ----- ----- 0.118 RESID 8 (E): ----- 0.158 ----- ----- ----- 0.734 RESID 9 (S): ----- 0.030 ----- ----- ----- 0.132 RESID 10 (M): ----- 0.024 ----- ----- ----- 0.500 RESID 11 (C): ----- -0.091 ----- ----- ----- 0.243 RESID 12 (L): ----- -0.141 ----- ----- ----- 0.101 RESID 13 (A): ----- 0.247 ----- ----- ----- 0.043 RESID 14 (Q): ----- -0.050 ----- ----- ----- -0.204 RESID 15 (L): ----- -0.066 ----- ----- ----- 0.048 RESID 16 (F): ----- -0.047 ----- ----- ----- 0.866 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 16 Average Difference: -0.009 +/- 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: 0.354 ppm Count: 15 Average Difference: -0.197 +/- 0.305 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.394 0.067 RESID 3 (S): HA 4.397 4.397 4.538 -0.141 RESID 3 (S): H 8.075 8.075 8.282 -0.207 RESID 4 (L): HA 4.258 4.258 4.413 -0.155 RESID 4 (L): H 7.915 7.915 7.559 0.356 RESID 5 (F): HA 4.581 4.581 4.909 -0.328 RESID 5 (F): H 7.956 7.956 7.940 0.016 RESID 6 (R): HA 4.259 4.259 3.763 0.496 RESID 6 (R): H 8.086 8.086 7.707 0.379 RESID 7 (S): HA 4.364 4.364 4.238 0.126 RESID 7 (S): H 8.250 8.250 8.281 -0.031 RESID 8 (E): HA 4.175 4.175 4.040 0.135 RESID 8 (E): H 8.968 8.968 8.258 0.710 RESID 9 (S): HA 4.236 4.236 4.199 0.037 RESID 9 (S): H 8.156 8.156 7.866 0.290 RESID 10 (M): HA 4.401 4.401 4.378 0.023 RESID 10 (M): H 7.945 7.945 7.552 0.393 RESID 11 (C): HA 4.273 4.273 4.443 -0.170 RESID 11 (C): H 8.036 8.036 7.895 0.141 RESID 12 (L): HA 4.132 4.132 4.516 -0.384 RESID 12 (L): H 8.130 8.130 7.982 0.148 RESID 13 (A): HA 4.145 4.145 3.936 0.209 RESID 13 (A): H 8.026 8.026 7.872 0.154 RESID 14 (Q): HA 4.078 4.078 4.152 -0.074 RESID 14 (Q): H 7.922 7.922 8.021 -0.099 RESID 15 (L): HA 4.198 4.198 4.265 -0.067 RESID 15 (L): H 8.059 8.059 8.055 0.004 RESID 16 (F): HA 4.419 4.419 4.467 -0.048 RESID 16 (F): H 8.529 8.529 7.652 0.877 N HA C CA CB H RESID 3 (S): ----- -0.141 ----- ----- ----- -0.207 RESID 4 (L): ----- -0.155 ----- ----- ----- 0.356 RESID 5 (F): ----- -0.328 ----- ----- ----- 0.016 RESID 6 (R): ----- 0.496 ----- ----- ----- 0.379 RESID 7 (S): ----- 0.126 ----- ----- ----- -0.031 RESID 8 (E): ----- 0.135 ----- ----- ----- 0.710 RESID 9 (S): ----- 0.037 ----- ----- ----- 0.290 RESID 10 (M): ----- 0.023 ----- ----- ----- 0.393 RESID 11 (C): ----- -0.170 ----- ----- ----- 0.141 RESID 12 (L): ----- -0.384 ----- ----- ----- 0.148 RESID 13 (A): ----- 0.209 ----- ----- ----- 0.154 RESID 14 (Q): ----- -0.074 ----- ----- ----- -0.099 RESID 15 (L): ----- -0.067 ----- ----- ----- 0.004 RESID 16 (F): ----- -0.048 ----- ----- ----- 0.877 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 16 Average Difference: -0.004 +/- 0.224 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: 0.357 ppm Count: 15 Average Difference: -0.213 +/- 0.296 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.325 0.136 RESID 3 (S): HA 4.397 4.397 4.246 0.151 RESID 3 (S): H 8.075 8.075 8.347 -0.272 RESID 4 (L): HA 4.258 4.258 4.299 -0.041 RESID 4 (L): H 7.915 7.915 7.737 0.178 RESID 5 (F): HA 4.581 4.581 4.556 0.025 RESID 5 (F): H 7.956 7.956 8.080 -0.124 RESID 6 (R): HA 4.259 4.259 4.180 0.079 RESID 6 (R): H 8.086 8.086 8.599 -0.513 RESID 7 (S): HA 4.364 4.364 4.317 0.047 RESID 7 (S): H 8.250 8.250 8.369 -0.119 RESID 8 (E): HA 4.175 4.175 4.222 -0.047 RESID 8 (E): H 8.968 8.968 7.481 1.487 RESID 9 (S): HA 4.236 4.236 4.224 0.012 RESID 9 (S): H 8.156 8.156 8.498 -0.342 RESID 10 (M): HA 4.401 4.401 4.338 0.063 RESID 10 (M): H 7.945 7.945 7.733 0.212 RESID 11 (C): HA 4.273 4.273 4.307 -0.034 RESID 11 (C): H 8.036 8.036 7.329 0.707 RESID 12 (L): HA 4.132 4.132 4.291 -0.159 RESID 12 (L): H 8.130 8.130 7.645 0.485 RESID 13 (A): HA 4.145 4.145 3.893 0.252 RESID 13 (A): H 8.026 8.026 8.423 -0.397 RESID 14 (Q): HA 4.078 4.078 4.134 -0.056 RESID 14 (Q): H 7.922 7.922 7.795 0.127 RESID 15 (L): HA 4.198 4.198 4.265 -0.067 RESID 15 (L): H 8.059 8.059 8.023 0.036 RESID 16 (F): HA 4.419 4.419 4.465 -0.046 RESID 16 (F): H 8.529 8.529 7.666 0.863 N HA C CA CB H RESID 3 (S): ----- 0.151 ----- ----- ----- -0.272 RESID 4 (L): ----- -0.041 ----- ----- ----- 0.178 RESID 5 (F): ----- 0.025 ----- ----- ----- -0.124 RESID 6 (R): ----- 0.079 ----- ----- ----- -0.513 RESID 7 (S): ----- 0.047 ----- ----- ----- -0.119 RESID 8 (E): ----- -0.047 ----- ----- ----- 1.487 RESID 9 (S): ----- 0.012 ----- ----- ----- -0.342 RESID 10 (M): ----- 0.063 ----- ----- ----- 0.212 RESID 11 (C): ----- -0.034 ----- ----- ----- 0.707 RESID 12 (L): ----- -0.159 ----- ----- ----- 0.485 RESID 13 (A): ----- 0.252 ----- ----- ----- -0.397 RESID 14 (Q): ----- -0.056 ----- ----- ----- 0.127 RESID 15 (L): ----- -0.067 ----- ----- ----- 0.036 RESID 16 (F): ----- -0.046 ----- ----- ----- 0.863 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 16 Average Difference: -0.043 +/- 0.127 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: 0.544 ppm Count: 15 Average Difference: -0.164 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.242 0.219 RESID 3 (S): HA 4.397 4.397 4.187 0.210 RESID 3 (S): H 8.075 8.075 8.086 -0.012 RESID 4 (L): HA 4.258 4.258 4.382 -0.124 RESID 4 (L): H 7.915 7.915 8.275 -0.360 RESID 5 (F): HA 4.581 4.581 4.990 -0.409 RESID 5 (F): H 7.956 7.956 8.532 -0.576 RESID 6 (R): HA 4.259 4.259 3.554 0.705 RESID 6 (R): H 8.086 8.086 8.712 -0.626 RESID 7 (S): HA 4.364 4.364 4.278 0.086 RESID 7 (S): H 8.250 8.250 8.245 0.005 RESID 8 (E): HA 4.175 4.175 4.037 0.138 RESID 8 (E): H 8.968 8.968 8.364 0.604 RESID 9 (S): HA 4.236 4.236 4.135 0.101 RESID 9 (S): H 8.156 8.156 7.802 0.354 RESID 10 (M): HA 4.401 4.401 4.369 0.032 RESID 10 (M): H 7.945 7.945 7.692 0.253 RESID 11 (C): HA 4.273 4.273 4.386 -0.113 RESID 11 (C): H 8.036 8.036 7.872 0.164 RESID 12 (L): HA 4.132 4.132 4.229 -0.097 RESID 12 (L): H 8.130 8.130 8.310 -0.180 RESID 13 (A): HA 4.145 4.145 3.885 0.260 RESID 13 (A): H 8.026 8.026 7.906 0.120 RESID 14 (Q): HA 4.078 4.078 4.121 -0.043 RESID 14 (Q): H 7.922 7.922 7.994 -0.072 RESID 15 (L): HA 4.198 4.198 4.260 -0.062 RESID 15 (L): H 8.059 8.059 7.967 0.092 RESID 16 (F): HA 4.419 4.419 4.462 -0.043 RESID 16 (F): H 8.529 8.529 7.650 0.879 N HA C CA CB H RESID 3 (S): ----- 0.210 ----- ----- ----- -0.012 RESID 4 (L): ----- -0.124 ----- ----- ----- -0.360 RESID 5 (F): ----- -0.409 ----- ----- ----- -0.576 RESID 6 (R): ----- 0.705 ----- ----- ----- -0.626 RESID 7 (S): ----- 0.086 ----- ----- ----- 0.005 RESID 8 (E): ----- 0.138 ----- ----- ----- 0.604 RESID 9 (S): ----- 0.101 ----- ----- ----- 0.354 RESID 10 (M): ----- 0.032 ----- ----- ----- 0.253 RESID 11 (C): ----- -0.113 ----- ----- ----- 0.164 RESID 12 (L): ----- -0.097 ----- ----- ----- -0.180 RESID 13 (A): ----- 0.260 ----- ----- ----- 0.120 RESID 14 (Q): ----- -0.043 ----- ----- ----- -0.072 RESID 15 (L): ----- -0.062 ----- ----- ----- 0.092 RESID 16 (F): ----- -0.043 ----- ----- ----- 0.879 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 16 Average Difference: -0.066 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 15 Average Difference: -0.058 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.289 0.172 RESID 3 (S): HA 4.397 4.397 4.250 0.147 RESID 3 (S): H 8.075 8.075 8.259 -0.184 RESID 4 (L): HA 4.258 4.258 4.307 -0.049 RESID 4 (L): H 7.915 7.915 7.712 0.203 RESID 5 (F): HA 4.581 4.581 4.616 -0.035 RESID 5 (F): H 7.956 7.956 8.118 -0.162 RESID 6 (R): HA 4.259 4.259 4.242 0.017 RESID 6 (R): H 8.086 8.086 8.347 -0.261 RESID 7 (S): HA 4.364 4.364 4.249 0.115 RESID 7 (S): H 8.250 8.250 8.276 -0.026 RESID 8 (E): HA 4.175 4.175 4.110 0.065 RESID 8 (E): H 8.968 8.968 7.713 1.255 RESID 9 (S): HA 4.236 4.236 4.234 0.002 RESID 9 (S): H 8.156 8.156 7.529 0.627 RESID 10 (M): HA 4.401 4.401 4.343 0.058 RESID 10 (M): H 7.945 7.945 7.583 0.362 RESID 11 (C): HA 4.273 4.273 4.344 -0.071 RESID 11 (C): H 8.036 8.036 7.714 0.322 RESID 12 (L): HA 4.132 4.132 4.558 -0.426 RESID 12 (L): H 8.130 8.130 7.613 0.517 RESID 13 (A): HA 4.145 4.145 4.061 0.084 RESID 13 (A): H 8.026 8.026 8.073 -0.047 RESID 14 (Q): HA 4.078 4.078 4.130 -0.052 RESID 14 (Q): H 7.922 7.922 7.834 0.088 RESID 15 (L): HA 4.198 4.198 4.267 -0.069 RESID 15 (L): H 8.059 8.059 8.050 0.009 RESID 16 (F): HA 4.419 4.419 4.467 -0.048 RESID 16 (F): H 8.529 8.529 7.656 0.873 N HA C CA CB H RESID 3 (S): ----- 0.147 ----- ----- ----- -0.184 RESID 4 (L): ----- -0.049 ----- ----- ----- 0.203 RESID 5 (F): ----- -0.035 ----- ----- ----- -0.162 RESID 6 (R): ----- 0.017 ----- ----- ----- -0.261 RESID 7 (S): ----- 0.115 ----- ----- ----- -0.026 RESID 8 (E): ----- 0.065 ----- ----- ----- 1.255 RESID 9 (S): ----- 0.002 ----- ----- ----- 0.627 RESID 10 (M): ----- 0.058 ----- ----- ----- 0.362 RESID 11 (C): ----- -0.071 ----- ----- ----- 0.322 RESID 12 (L): ----- -0.426 ----- ----- ----- 0.517 RESID 13 (A): ----- 0.084 ----- ----- ----- -0.047 RESID 14 (Q): ----- -0.052 ----- ----- ----- 0.088 RESID 15 (L): ----- -0.069 ----- ----- ----- 0.009 RESID 16 (F): ----- -0.048 ----- ----- ----- 0.873 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 16 Average Difference: -0.017 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 15 Average Difference: -0.250 +/- 0.423 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.705 -0.244 RESID 3 (S): HA 4.397 4.397 4.634 -0.237 RESID 3 (S): H 8.075 8.075 8.181 -0.106 RESID 4 (L): HA 4.258 4.258 4.381 -0.123 RESID 4 (L): H 7.915 7.915 8.064 -0.149 RESID 5 (F): HA 4.581 4.581 5.170 -0.589 RESID 5 (F): H 7.956 7.956 8.183 -0.227 RESID 6 (R): HA 4.259 4.259 3.590 0.669 RESID 6 (R): H 8.086 8.086 7.918 0.168 RESID 7 (S): HA 4.364 4.364 4.262 0.102 RESID 7 (S): H 8.250 8.250 8.225 0.025 RESID 8 (E): HA 4.175 4.175 4.048 0.127 RESID 8 (E): H 8.968 8.968 8.316 0.652 RESID 9 (S): HA 4.236 4.236 4.183 0.053 RESID 9 (S): H 8.156 8.156 7.976 0.180 RESID 10 (M): HA 4.401 4.401 4.340 0.061 RESID 10 (M): H 7.945 7.945 7.524 0.421 RESID 11 (C): HA 4.273 4.273 4.352 -0.079 RESID 11 (C): H 8.036 8.036 7.675 0.361 RESID 12 (L): HA 4.132 4.132 4.270 -0.138 RESID 12 (L): H 8.130 8.130 7.845 0.285 RESID 13 (A): HA 4.145 4.145 3.894 0.251 RESID 13 (A): H 8.026 8.026 8.058 -0.032 RESID 14 (Q): HA 4.078 4.078 4.149 -0.071 RESID 14 (Q): H 7.922 7.922 7.988 -0.066 RESID 15 (L): HA 4.198 4.198 4.263 -0.065 RESID 15 (L): H 8.059 8.059 8.009 0.050 RESID 16 (F): HA 4.419 4.419 4.465 -0.046 RESID 16 (F): H 8.529 8.529 7.661 0.868 N HA C CA CB H RESID 3 (S): ----- -0.237 ----- ----- ----- -0.106 RESID 4 (L): ----- -0.123 ----- ----- ----- -0.149 RESID 5 (F): ----- -0.589 ----- ----- ----- -0.227 RESID 6 (R): ----- 0.669 ----- ----- ----- 0.168 RESID 7 (S): ----- 0.102 ----- ----- ----- 0.025 RESID 8 (E): ----- 0.127 ----- ----- ----- 0.652 RESID 9 (S): ----- 0.053 ----- ----- ----- 0.180 RESID 10 (M): ----- 0.061 ----- ----- ----- 0.421 RESID 11 (C): ----- -0.079 ----- ----- ----- 0.361 RESID 12 (L): ----- -0.138 ----- ----- ----- 0.285 RESID 13 (A): ----- 0.251 ----- ----- ----- -0.032 RESID 14 (Q): ----- -0.071 ----- ----- ----- -0.066 RESID 15 (L): ----- -0.065 ----- ----- ----- 0.050 RESID 16 (F): ----- -0.046 ----- ----- ----- 0.868 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 16 Average Difference: -0.021 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 15 Average Difference: -0.146 +/- 0.323 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.323 0.138 RESID 3 (S): HA 4.397 4.397 4.429 -0.032 RESID 3 (S): H 8.075 8.075 7.957 0.118 RESID 4 (L): HA 4.258 4.258 4.290 -0.032 RESID 4 (L): H 7.915 7.915 8.500 -0.585 RESID 5 (F): HA 4.581 4.581 4.153 0.428 RESID 5 (F): H 7.956 7.956 7.937 0.019 RESID 6 (R): HA 4.259 4.259 3.943 0.316 RESID 6 (R): H 8.086 8.086 7.878 0.208 RESID 7 (S): HA 4.364 4.364 4.350 0.014 RESID 7 (S): H 8.250 8.250 7.836 0.414 RESID 8 (E): HA 4.175 4.175 3.940 0.235 RESID 8 (E): H 8.968 8.968 7.490 1.478 RESID 9 (S): HA 4.236 4.236 4.246 -0.010 RESID 9 (S): H 8.156 8.156 8.067 0.089 RESID 10 (M): HA 4.401 4.401 4.371 0.030 RESID 10 (M): H 7.945 7.945 7.674 0.271 RESID 11 (C): HA 4.273 4.273 4.358 -0.085 RESID 11 (C): H 8.036 8.036 7.624 0.412 RESID 12 (L): HA 4.132 4.132 4.267 -0.135 RESID 12 (L): H 8.130 8.130 8.113 0.017 RESID 13 (A): HA 4.145 4.145 3.901 0.244 RESID 13 (A): H 8.026 8.026 7.959 0.067 RESID 14 (Q): HA 4.078 4.078 4.154 -0.076 RESID 14 (Q): H 7.922 7.922 7.867 0.055 RESID 15 (L): HA 4.198 4.198 4.262 -0.064 RESID 15 (L): H 8.059 8.059 7.993 0.066 RESID 16 (F): HA 4.419 4.419 4.467 -0.048 RESID 16 (F): H 8.529 8.529 7.654 0.875 N HA C CA CB H RESID 3 (S): ----- -0.032 ----- ----- ----- 0.118 RESID 4 (L): ----- -0.032 ----- ----- ----- -0.585 RESID 5 (F): ----- 0.428 ----- ----- ----- 0.019 RESID 6 (R): ----- 0.316 ----- ----- ----- 0.208 RESID 7 (S): ----- 0.014 ----- ----- ----- 0.414 RESID 8 (E): ----- 0.235 ----- ----- ----- 1.478 RESID 9 (S): ----- -0.010 ----- ----- ----- 0.089 RESID 10 (M): ----- 0.030 ----- ----- ----- 0.271 RESID 11 (C): ----- -0.085 ----- ----- ----- 0.412 RESID 12 (L): ----- -0.135 ----- ----- ----- 0.017 RESID 13 (A): ----- 0.244 ----- ----- ----- 0.067 RESID 14 (Q): ----- -0.076 ----- ----- ----- 0.055 RESID 15 (L): ----- -0.064 ----- ----- ----- 0.066 RESID 16 (F): ----- -0.048 ----- ----- ----- 0.875 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 16 Average Difference: -0.063 +/- 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: 0.504 ppm Count: 15 Average Difference: -0.243 +/- 0.457 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.356 0.105 RESID 3 (S): HA 4.397 4.397 4.519 -0.122 RESID 3 (S): H 8.075 8.075 8.091 -0.016 RESID 4 (L): HA 4.258 4.258 4.696 -0.438 RESID 4 (L): H 7.915 7.915 8.201 -0.286 RESID 5 (F): HA 4.581 4.581 4.903 -0.322 RESID 5 (F): H 7.956 7.956 8.370 -0.414 RESID 6 (R): HA 4.259 4.259 3.666 0.593 RESID 6 (R): H 8.086 8.086 7.721 0.365 RESID 7 (S): HA 4.364 4.364 4.171 0.193 RESID 7 (S): H 8.250 8.250 8.348 -0.098 RESID 8 (E): HA 4.175 4.175 4.255 -0.080 RESID 8 (E): H 8.968 8.968 8.197 0.771 RESID 9 (S): HA 4.236 4.236 4.227 0.009 RESID 9 (S): H 8.156 8.156 7.384 0.772 RESID 10 (M): HA 4.401 4.401 4.315 0.086 RESID 10 (M): H 7.945 7.945 7.853 0.092 RESID 11 (C): HA 4.273 4.273 4.361 -0.088 RESID 11 (C): H 8.036 8.036 7.281 0.755 RESID 12 (L): HA 4.132 4.132 4.523 -0.391 RESID 12 (L): H 8.130 8.130 7.691 0.439 RESID 13 (A): HA 4.145 4.145 4.061 0.084 RESID 13 (A): H 8.026 8.026 8.340 -0.314 RESID 14 (Q): HA 4.078 4.078 4.123 -0.045 RESID 14 (Q): H 7.922 7.922 7.747 0.175 RESID 15 (L): HA 4.198 4.198 4.263 -0.065 RESID 15 (L): H 8.059 8.059 8.041 0.018 RESID 16 (F): HA 4.419 4.419 4.465 -0.046 RESID 16 (F): H 8.529 8.529 7.650 0.879 N HA C CA CB H RESID 3 (S): ----- -0.122 ----- ----- ----- -0.016 RESID 4 (L): ----- -0.438 ----- ----- ----- -0.286 RESID 5 (F): ----- -0.322 ----- ----- ----- -0.414 RESID 6 (R): ----- 0.593 ----- ----- ----- 0.365 RESID 7 (S): ----- 0.193 ----- ----- ----- -0.098 RESID 8 (E): ----- -0.080 ----- ----- ----- 0.771 RESID 9 (S): ----- 0.009 ----- ----- ----- 0.772 RESID 10 (M): ----- 0.086 ----- ----- ----- 0.092 RESID 11 (C): ----- -0.088 ----- ----- ----- 0.755 RESID 12 (L): ----- -0.391 ----- ----- ----- 0.439 RESID 13 (A): ----- 0.084 ----- ----- ----- -0.314 RESID 14 (Q): ----- -0.045 ----- ----- ----- 0.175 RESID 15 (L): ----- -0.065 ----- ----- ----- 0.018 RESID 16 (F): ----- -0.046 ----- ----- ----- 0.879 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 16 Average Difference: 0.008 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 15 Average Difference: -0.216 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.461 8.461 8.342 0.119 RESID 3 (S): HA 4.397 4.397 4.169 0.228 RESID 3 (S): H 8.075 8.075 8.352 -0.277 RESID 4 (L): HA 4.258 4.258 3.973 0.285 RESID 4 (L): H 7.915 7.915 8.015 -0.100 RESID 5 (F): HA 4.581 4.581 4.695 -0.114 RESID 5 (F): H 7.956 7.956 7.692 0.264 RESID 6 (R): HA 4.259 4.259 4.233 0.026 RESID 6 (R): H 8.086 8.086 8.137 -0.051 RESID 7 (S): HA 4.364 4.364 4.298 0.066 RESID 7 (S): H 8.250 8.250 8.520 -0.270 RESID 8 (E): HA 4.175 4.175 4.045 0.130 RESID 8 (E): H 8.968 8.968 8.657 0.311 RESID 9 (S): HA 4.236 4.236 4.322 -0.086 RESID 9 (S): H 8.156 8.156 7.805 0.351 RESID 10 (M): HA 4.401 4.401 4.376 0.025 RESID 10 (M): H 7.945 7.945 7.470 0.475 RESID 11 (C): HA 4.273 4.273 4.513 -0.240 RESID 11 (C): H 8.036 8.036 7.932 0.104 RESID 12 (L): HA 4.132 4.132 4.473 -0.341 RESID 12 (L): H 8.130 8.130 8.154 -0.024 RESID 13 (A): HA 4.145 4.145 3.909 0.236 RESID 13 (A): H 8.026 8.026 7.840 0.186 RESID 14 (Q): HA 4.078 4.078 4.158 -0.080 RESID 14 (Q): H 7.922 7.922 8.298 -0.376 RESID 15 (L): HA 4.198 4.198 4.268 -0.070 RESID 15 (L): H 8.059 8.059 8.034 0.025 RESID 16 (F): HA 4.419 4.419 4.471 -0.052 RESID 16 (F): H 8.529 8.529 7.668 0.861 N HA C CA CB H RESID 3 (S): ----- 0.228 ----- ----- ----- -0.277 RESID 4 (L): ----- 0.285 ----- ----- ----- -0.100 RESID 5 (F): ----- -0.114 ----- ----- ----- 0.264 RESID 6 (R): ----- 0.026 ----- ----- ----- -0.051 RESID 7 (S): ----- 0.066 ----- ----- ----- -0.270 RESID 8 (E): ----- 0.130 ----- ----- ----- 0.311 RESID 9 (S): ----- -0.086 ----- ----- ----- 0.351 RESID 10 (M): ----- 0.025 ----- ----- ----- 0.475 RESID 11 (C): ----- -0.240 ----- ----- ----- 0.104 RESID 12 (L): ----- -0.341 ----- ----- ----- -0.024 RESID 13 (A): ----- 0.236 ----- ----- ----- 0.186 RESID 14 (Q): ----- -0.080 ----- ----- ----- -0.376 RESID 15 (L): ----- -0.070 ----- ----- ----- 0.025 RESID 16 (F): ----- -0.052 ----- ----- ----- 0.861 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 16 Average Difference: -0.030 +/- 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: 0.329 ppm Count: 15 Average Difference: -0.107 +/- 0.322 ppm