For BMRB entry 19702: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.847 -0.022 RESID 2 (W): H 8.776 8.776 8.291 0.485 RESID 3 (S): HA 4.315 4.315 4.666 -0.351 RESID 3 (S): H 8.174 8.174 8.029 0.145 RESID 4 (G): H 7.499 7.499 8.781 -1.282 RESID 5 (T): HA 4.143 4.143 4.240 -0.097 RESID 5 (T): H 7.823 7.823 7.735 0.088 RESID 6 (K): HA 4.143 4.143 4.618 -0.475 RESID 6 (K): H 8.040 8.040 8.412 -0.372 RESID 7 (K): HA 4.179 4.179 3.825 0.354 RESID 7 (K): H 7.897 7.897 7.808 0.089 RESID 8 (R): HA 4.115 4.115 4.097 0.018 RESID 8 (R): H 7.884 7.884 8.445 -0.561 RESID 9 (A): HA 4.119 4.119 4.094 0.025 RESID 9 (A): H 8.031 8.031 8.078 -0.047 RESID 10 (Q): HA 4.043 4.043 3.937 0.106 RESID 10 (Q): H 8.040 8.040 7.990 0.050 RESID 11 (R): HA 4.077 4.077 3.887 0.190 RESID 11 (R): H 7.768 7.768 7.230 0.538 RESID 12 (I): HA 3.913 3.913 3.454 0.459 RESID 12 (I): H 7.777 7.777 7.313 0.464 RESID 13 (L): HA 4.141 4.141 3.889 0.253 RESID 13 (L): H 7.894 7.894 7.961 -0.067 RESID 14 (I): HA 3.798 3.798 3.527 0.271 RESID 14 (I): H 7.832 7.832 7.265 0.567 RESID 15 (F): HA 4.359 4.359 4.289 0.070 RESID 15 (F): H 7.691 7.691 7.191 0.500 RESID 16 (L): HA 4.096 4.096 4.265 -0.169 RESID 16 (L): H 8.434 8.434 8.426 0.008 RESID 17 (L): HA 4.106 4.106 4.044 0.062 RESID 17 (L): H 8.494 8.494 8.586 -0.092 RESID 18 (E): HA 3.942 3.942 3.964 -0.022 RESID 18 (E): H 8.287 8.287 8.414 -0.127 RESID 19 (F): HA 4.227 4.227 4.243 -0.016 RESID 19 (F): H 8.245 8.245 8.387 -0.142 RESID 20 (L): HA 4.037 4.037 3.843 0.194 RESID 20 (L): H 8.611 8.611 8.380 0.231 RESID 21 (L): HA 4.114 4.114 3.848 0.266 RESID 21 (L): H 8.567 8.567 8.342 0.225 RESID 22 (D): HA 4.442 4.442 4.316 0.126 RESID 22 (D): H 8.181 8.181 8.016 0.165 RESID 23 (F): HA 4.332 4.332 4.129 0.203 RESID 23 (F): H 8.327 8.327 8.124 0.203 RESID 24 (C): HA 4.295 4.295 4.568 -0.273 RESID 24 (C): H 8.409 8.409 8.224 0.185 RESID 25 (T): HA 4.295 4.295 4.312 -0.017 RESID 25 (T): H 7.868 7.868 7.355 0.513 RESID 26 (G): H 7.948 7.948 7.816 0.132 RESID 27 (E): HA 4.244 4.244 4.070 0.174 RESID 27 (E): H 8.036 8.036 8.608 -0.572 RESID 28 (D): HA 4.691 4.691 4.556 0.135 RESID 28 (D): H 8.201 8.201 8.228 -0.027 RESID 29 (S): HA 4.477 4.477 4.113 0.364 RESID 29 (S): H 7.989 7.989 7.322 0.667 RESID 30 (V): HA 4.105 4.105 4.354 -0.249 RESID 30 (V): H 7.950 7.950 8.537 -0.587 RESID 31 (D): HA 4.655 4.655 4.698 -0.043 RESID 31 (D): H 8.182 8.182 8.675 -0.493 RESID 32 (G): H 8.124 8.124 8.167 -0.043 RESID 33 (K): HA 4.347 4.347 4.039 0.308 RESID 33 (K): H 7.891 7.891 7.909 -0.018 RESID 34 (K): HA 4.348 4.348 4.280 0.068 RESID 34 (K): H 8.049 8.049 8.538 -0.489 RESID 35 (R): HA 4.365 4.365 4.159 0.206 RESID 35 (R): H 8.155 8.155 8.221 -0.066 N HA C CA CB H RESID 3 (S): ----- -0.351 ----- ----- ----- 0.145 RESID 4 (G): ----- ----- ----- ----- ----- -1.282 RESID 5 (T): ----- -0.097 ----- ----- ----- 0.088 RESID 6 (K): ----- -0.475 ----- ----- ----- -0.372 RESID 7 (K): ----- 0.354 ----- ----- ----- 0.089 RESID 8 (R): ----- 0.018 ----- ----- ----- -0.561 RESID 9 (A): ----- 0.025 ----- ----- ----- -0.047 RESID 10 (Q): ----- 0.106 ----- ----- ----- 0.050 RESID 11 (R): ----- 0.190 ----- ----- ----- 0.538 RESID 12 (I): ----- 0.459 ----- ----- ----- 0.464 RESID 13 (L): ----- 0.253 ----- ----- ----- -0.067 RESID 14 (I): ----- 0.271 ----- ----- ----- 0.567 RESID 15 (F): ----- 0.070 ----- ----- ----- 0.500 RESID 16 (L): ----- -0.169 ----- ----- ----- 0.008 RESID 17 (L): ----- 0.062 ----- ----- ----- -0.092 RESID 18 (E): ----- -0.022 ----- ----- ----- -0.127 RESID 19 (F): ----- -0.016 ----- ----- ----- -0.142 RESID 20 (L): ----- 0.194 ----- ----- ----- 0.231 RESID 21 (L): ----- 0.266 ----- ----- ----- 0.225 RESID 22 (D): ----- 0.126 ----- ----- ----- 0.165 RESID 23 (F): ----- 0.203 ----- ----- ----- 0.203 RESID 24 (C): ----- -0.273 ----- ----- ----- 0.185 RESID 25 (T): ----- -0.017 ----- ----- ----- 0.513 RESID 26 (G): ----- ----- ----- ----- ----- 0.132 RESID 27 (E): ----- 0.174 ----- ----- ----- -0.572 RESID 28 (D): ----- 0.135 ----- ----- ----- -0.027 RESID 29 (S): ----- 0.364 ----- ----- ----- 0.667 RESID 30 (V): ----- -0.249 ----- ----- ----- -0.587 RESID 31 (D): ----- -0.043 ----- ----- ----- -0.493 RESID 32 (G): ----- ----- ----- ----- ----- -0.043 RESID 33 (K): ----- 0.308 ----- ----- ----- -0.018 RESID 34 (K): ----- 0.068 ----- ----- ----- -0.489 RESID 35 (R): ----- 0.206 ----- ----- ----- -0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 37 Average Difference: -0.040 +/- 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: 0.406 ppm Count: 34 Average Difference: -0.008 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.861 -0.036 RESID 2 (W): H 8.776 8.776 8.760 0.016 RESID 3 (S): HA 4.315 4.315 4.479 -0.164 RESID 3 (S): H 8.174 8.174 8.839 -0.665 RESID 4 (G): H 7.499 7.499 8.481 -0.982 RESID 5 (T): HA 4.143 4.143 4.346 -0.203 RESID 5 (T): H 7.823 7.823 7.854 -0.031 RESID 6 (K): HA 4.143 4.143 4.220 -0.077 RESID 6 (K): H 8.040 8.040 8.661 -0.621 RESID 7 (K): HA 4.179 4.179 4.280 -0.101 RESID 7 (K): H 7.897 7.897 8.228 -0.331 RESID 8 (R): HA 4.115 4.115 4.005 0.110 RESID 8 (R): H 7.884 7.884 7.561 0.323 RESID 9 (A): HA 4.119 4.119 4.224 -0.105 RESID 9 (A): H 8.031 8.031 8.211 -0.180 RESID 10 (Q): HA 4.043 4.043 4.089 -0.046 RESID 10 (Q): H 8.040 8.040 7.728 0.312 RESID 11 (R): HA 4.077 4.077 4.179 -0.102 RESID 11 (R): H 7.768 7.768 7.852 -0.084 RESID 12 (I): HA 3.913 3.913 4.011 -0.098 RESID 12 (I): H 7.777 7.777 7.579 0.198 RESID 13 (L): HA 4.141 4.141 4.045 0.096 RESID 13 (L): H 7.894 7.894 8.216 -0.322 RESID 14 (I): HA 3.798 3.798 3.616 0.182 RESID 14 (I): H 7.832 7.832 7.552 0.280 RESID 15 (F): HA 4.359 4.359 4.271 0.088 RESID 15 (F): H 7.691 7.691 7.361 0.330 RESID 16 (L): HA 4.096 4.096 4.016 0.080 RESID 16 (L): H 8.434 8.434 8.516 -0.082 RESID 17 (L): HA 4.106 4.106 3.912 0.194 RESID 17 (L): H 8.494 8.494 8.826 -0.332 RESID 18 (E): HA 3.942 3.942 3.942 -0.000 RESID 18 (E): H 8.287 8.287 8.103 0.184 RESID 19 (F): HA 4.227 4.227 4.284 -0.057 RESID 19 (F): H 8.245 8.245 7.966 0.279 RESID 20 (L): HA 4.037 4.037 3.948 0.089 RESID 20 (L): H 8.611 8.611 8.770 -0.159 RESID 21 (L): HA 4.114 4.114 4.048 0.066 RESID 21 (L): H 8.567 8.567 8.519 0.048 RESID 22 (D): HA 4.442 4.442 4.361 0.081 RESID 22 (D): H 8.181 8.181 7.890 0.291 RESID 23 (F): HA 4.332 4.332 4.151 0.181 RESID 23 (F): H 8.327 8.327 7.753 0.574 RESID 24 (C): HA 4.295 4.295 4.142 0.153 RESID 24 (C): H 8.409 8.409 8.672 -0.263 RESID 25 (T): HA 4.295 4.295 4.107 0.188 RESID 25 (T): H 7.868 7.868 7.939 -0.071 RESID 26 (G): H 7.948 7.948 7.551 0.397 RESID 27 (E): HA 4.244 4.244 3.925 0.319 RESID 27 (E): H 8.036 8.036 7.357 0.679 RESID 28 (D): HA 4.691 4.691 4.656 0.035 RESID 28 (D): H 8.201 8.201 8.379 -0.178 RESID 29 (S): HA 4.477 4.477 4.602 -0.125 RESID 29 (S): H 7.989 7.989 7.625 0.364 RESID 30 (V): HA 4.105 4.105 3.753 0.352 RESID 30 (V): H 7.950 7.950 8.340 -0.390 RESID 31 (D): HA 4.655 4.655 4.500 0.155 RESID 31 (D): H 8.182 8.182 8.329 -0.147 RESID 32 (G): H 8.124 8.124 8.830 -0.706 RESID 33 (K): HA 4.347 4.347 4.277 0.070 RESID 33 (K): H 7.891 7.891 8.330 -0.439 RESID 34 (K): HA 4.348 4.348 4.407 -0.059 RESID 34 (K): H 8.049 8.049 8.088 -0.039 RESID 35 (R): HA 4.365 4.365 4.343 0.022 RESID 35 (R): H 8.155 8.155 7.387 0.768 N HA C CA CB H RESID 3 (S): ----- -0.164 ----- ----- ----- -0.665 RESID 4 (G): ----- ----- ----- ----- ----- -0.982 RESID 5 (T): ----- -0.203 ----- ----- ----- -0.031 RESID 6 (K): ----- -0.077 ----- ----- ----- -0.621 RESID 7 (K): ----- -0.101 ----- ----- ----- -0.331 RESID 8 (R): ----- 0.110 ----- ----- ----- 0.323 RESID 9 (A): ----- -0.105 ----- ----- ----- -0.180 RESID 10 (Q): ----- -0.046 ----- ----- ----- 0.312 RESID 11 (R): ----- -0.102 ----- ----- ----- -0.084 RESID 12 (I): ----- -0.098 ----- ----- ----- 0.198 RESID 13 (L): ----- 0.096 ----- ----- ----- -0.322 RESID 14 (I): ----- 0.182 ----- ----- ----- 0.280 RESID 15 (F): ----- 0.088 ----- ----- ----- 0.330 RESID 16 (L): ----- 0.080 ----- ----- ----- -0.082 RESID 17 (L): ----- 0.194 ----- ----- ----- -0.332 RESID 18 (E): ----- -0.000 ----- ----- ----- 0.184 RESID 19 (F): ----- -0.057 ----- ----- ----- 0.279 RESID 20 (L): ----- 0.089 ----- ----- ----- -0.159 RESID 21 (L): ----- 0.066 ----- ----- ----- 0.048 RESID 22 (D): ----- 0.081 ----- ----- ----- 0.291 RESID 23 (F): ----- 0.181 ----- ----- ----- 0.574 RESID 24 (C): ----- 0.153 ----- ----- ----- -0.263 RESID 25 (T): ----- 0.188 ----- ----- ----- -0.071 RESID 26 (G): ----- ----- ----- ----- ----- 0.397 RESID 27 (E): ----- 0.319 ----- ----- ----- 0.679 RESID 28 (D): ----- 0.035 ----- ----- ----- -0.178 RESID 29 (S): ----- -0.125 ----- ----- ----- 0.364 RESID 30 (V): ----- 0.352 ----- ----- ----- -0.390 RESID 31 (D): ----- 0.155 ----- ----- ----- -0.147 RESID 32 (G): ----- ----- ----- ----- ----- -0.706 RESID 33 (K): ----- 0.070 ----- ----- ----- -0.439 RESID 34 (K): ----- -0.059 ----- ----- ----- -0.039 RESID 35 (R): ----- 0.022 ----- ----- ----- 0.768 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 37 Average Difference: -0.029 +/- 0.153 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: 0.401 ppm Count: 34 Average Difference: 0.029 +/- 0.406 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.322 0.503 RESID 2 (W): H 8.776 8.776 8.231 0.545 RESID 3 (S): HA 4.315 4.315 4.682 -0.367 RESID 3 (S): H 8.174 8.174 8.035 0.139 RESID 4 (G): H 7.499 7.499 8.003 -0.504 RESID 5 (T): HA 4.143 4.143 4.072 0.071 RESID 5 (T): H 7.823 7.823 8.227 -0.404 RESID 6 (K): HA 4.143 4.143 4.182 -0.039 RESID 6 (K): H 8.040 8.040 8.444 -0.404 RESID 7 (K): HA 4.179 4.179 4.247 -0.068 RESID 7 (K): H 7.897 7.897 7.476 0.421 RESID 8 (R): HA 4.115 4.115 4.115 -0.000 RESID 8 (R): H 7.884 7.884 7.660 0.224 RESID 9 (A): HA 4.119 4.119 4.140 -0.021 RESID 9 (A): H 8.031 8.031 7.563 0.468 RESID 10 (Q): HA 4.043 4.043 4.086 -0.043 RESID 10 (Q): H 8.040 8.040 8.551 -0.511 RESID 11 (R): HA 4.077 4.077 4.199 -0.122 RESID 11 (R): H 7.768 7.768 7.801 -0.033 RESID 12 (I): HA 3.913 3.913 4.096 -0.183 RESID 12 (I): H 7.777 7.777 7.378 0.399 RESID 13 (L): HA 4.141 4.141 4.100 0.041 RESID 13 (L): H 7.894 7.894 7.601 0.293 RESID 14 (I): HA 3.798 3.798 3.543 0.255 RESID 14 (I): H 7.832 7.832 7.496 0.336 RESID 15 (F): HA 4.359 4.359 4.204 0.155 RESID 15 (F): H 7.691 7.691 7.563 0.128 RESID 16 (L): HA 4.096 4.096 3.966 0.130 RESID 16 (L): H 8.434 8.434 8.825 -0.391 RESID 17 (L): HA 4.106 4.106 3.909 0.197 RESID 17 (L): H 8.494 8.494 8.458 0.036 RESID 18 (E): HA 3.942 3.942 3.919 0.023 RESID 18 (E): H 8.287 8.287 8.171 0.116 RESID 19 (F): HA 4.227 4.227 4.283 -0.056 RESID 19 (F): H 8.245 8.245 8.417 -0.172 RESID 20 (L): HA 4.037 4.037 4.079 -0.042 RESID 20 (L): H 8.611 8.611 8.846 -0.235 RESID 21 (L): HA 4.114 4.114 3.906 0.208 RESID 21 (L): H 8.567 8.567 8.591 -0.024 RESID 22 (D): HA 4.442 4.442 4.266 0.176 RESID 22 (D): H 8.181 8.181 7.889 0.292 RESID 23 (F): HA 4.332 4.332 4.290 0.042 RESID 23 (F): H 8.327 8.327 8.470 -0.143 RESID 24 (C): HA 4.295 4.295 4.058 0.237 RESID 24 (C): H 8.409 8.409 8.028 0.381 RESID 25 (T): HA 4.295 4.295 4.259 0.036 RESID 25 (T): H 7.868 7.868 7.617 0.251 RESID 26 (G): H 7.948 7.948 8.213 -0.265 RESID 27 (E): HA 4.244 4.244 3.832 0.412 RESID 27 (E): H 8.036 8.036 8.393 -0.357 RESID 28 (D): HA 4.691 4.691 4.618 0.073 RESID 28 (D): H 8.201 8.201 8.255 -0.054 RESID 29 (S): HA 4.477 4.477 4.576 -0.099 RESID 29 (S): H 7.989 7.989 8.236 -0.247 RESID 30 (V): HA 4.105 4.105 3.778 0.327 RESID 30 (V): H 7.950 7.950 8.514 -0.564 RESID 31 (D): HA 4.655 4.655 4.933 -0.278 RESID 31 (D): H 8.182 8.182 8.272 -0.090 RESID 32 (G): H 8.124 8.124 7.954 0.170 RESID 33 (K): HA 4.347 4.347 4.078 0.269 RESID 33 (K): H 7.891 7.891 8.226 -0.335 RESID 34 (K): HA 4.348 4.348 4.189 0.159 RESID 34 (K): H 8.049 8.049 8.198 -0.149 RESID 35 (R): HA 4.365 4.365 4.602 -0.237 RESID 35 (R): H 8.155 8.155 8.545 -0.390 N HA C CA CB H RESID 3 (S): ----- -0.367 ----- ----- ----- 0.139 RESID 4 (G): ----- ----- ----- ----- ----- -0.504 RESID 5 (T): ----- 0.071 ----- ----- ----- -0.404 RESID 6 (K): ----- -0.039 ----- ----- ----- -0.404 RESID 7 (K): ----- -0.068 ----- ----- ----- 0.421 RESID 8 (R): ----- -0.000 ----- ----- ----- 0.224 RESID 9 (A): ----- -0.021 ----- ----- ----- 0.468 RESID 10 (Q): ----- -0.043 ----- ----- ----- -0.511 RESID 11 (R): ----- -0.122 ----- ----- ----- -0.033 RESID 12 (I): ----- -0.183 ----- ----- ----- 0.399 RESID 13 (L): ----- 0.041 ----- ----- ----- 0.293 RESID 14 (I): ----- 0.255 ----- ----- ----- 0.336 RESID 15 (F): ----- 0.155 ----- ----- ----- 0.128 RESID 16 (L): ----- 0.130 ----- ----- ----- -0.391 RESID 17 (L): ----- 0.197 ----- ----- ----- 0.036 RESID 18 (E): ----- 0.023 ----- ----- ----- 0.116 RESID 19 (F): ----- -0.056 ----- ----- ----- -0.172 RESID 20 (L): ----- -0.042 ----- ----- ----- -0.235 RESID 21 (L): ----- 0.208 ----- ----- ----- -0.024 RESID 22 (D): ----- 0.176 ----- ----- ----- 0.292 RESID 23 (F): ----- 0.042 ----- ----- ----- -0.143 RESID 24 (C): ----- 0.237 ----- ----- ----- 0.381 RESID 25 (T): ----- 0.036 ----- ----- ----- 0.251 RESID 26 (G): ----- ----- ----- ----- ----- -0.265 RESID 27 (E): ----- 0.412 ----- ----- ----- -0.357 RESID 28 (D): ----- 0.073 ----- ----- ----- -0.054 RESID 29 (S): ----- -0.099 ----- ----- ----- -0.247 RESID 30 (V): ----- 0.327 ----- ----- ----- -0.564 RESID 31 (D): ----- -0.278 ----- ----- ----- -0.090 RESID 32 (G): ----- ----- ----- ----- ----- 0.170 RESID 33 (K): ----- 0.269 ----- ----- ----- -0.335 RESID 34 (K): ----- 0.159 ----- ----- ----- -0.149 RESID 35 (R): ----- -0.237 ----- ----- ----- -0.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 37 Average Difference: -0.022 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 34 Average Difference: 0.032 +/- 0.322 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.716 0.109 RESID 2 (W): H 8.776 8.776 8.571 0.205 RESID 3 (S): HA 4.315 4.315 4.609 -0.294 RESID 3 (S): H 8.174 8.174 8.139 0.035 RESID 4 (G): H 7.499 7.499 8.418 -0.919 RESID 5 (T): HA 4.143 4.143 4.110 0.033 RESID 5 (T): H 7.823 7.823 8.195 -0.372 RESID 6 (K): HA 4.143 4.143 4.534 -0.391 RESID 6 (K): H 8.040 8.040 8.204 -0.164 RESID 7 (K): HA 4.179 4.179 4.169 0.010 RESID 7 (K): H 7.897 7.897 8.424 -0.527 RESID 8 (R): HA 4.115 4.115 4.273 -0.158 RESID 8 (R): H 7.884 7.884 7.966 -0.082 RESID 9 (A): HA 4.119 4.119 4.318 -0.199 RESID 9 (A): H 8.031 8.031 7.344 0.687 RESID 10 (Q): HA 4.043 4.043 4.077 -0.034 RESID 10 (Q): H 8.040 8.040 8.605 -0.565 RESID 11 (R): HA 4.077 4.077 4.233 -0.156 RESID 11 (R): H 7.768 7.768 7.782 -0.014 RESID 12 (I): HA 3.913 3.913 4.132 -0.219 RESID 12 (I): H 7.777 7.777 7.580 0.197 RESID 13 (L): HA 4.141 4.141 4.010 0.131 RESID 13 (L): H 7.894 7.894 7.667 0.227 RESID 14 (I): HA 3.798 3.798 3.600 0.198 RESID 14 (I): H 7.832 7.832 7.477 0.355 RESID 15 (F): HA 4.359 4.359 4.290 0.069 RESID 15 (F): H 7.691 7.691 7.731 -0.040 RESID 16 (L): HA 4.096 4.096 4.016 0.080 RESID 16 (L): H 8.434 8.434 7.957 0.477 RESID 17 (L): HA 4.106 4.106 3.974 0.132 RESID 17 (L): H 8.494 8.494 8.451 0.043 RESID 18 (E): HA 3.942 3.942 3.958 -0.016 RESID 18 (E): H 8.287 8.287 8.273 0.014 RESID 19 (F): HA 4.227 4.227 4.366 -0.139 RESID 19 (F): H 8.245 8.245 7.663 0.582 RESID 20 (L): HA 4.037 4.037 4.071 -0.034 RESID 20 (L): H 8.611 8.611 8.659 -0.048 RESID 21 (L): HA 4.114 4.114 4.311 -0.197 RESID 21 (L): H 8.567 8.567 8.178 0.389 RESID 22 (D): HA 4.442 4.442 4.474 -0.032 RESID 22 (D): H 8.181 8.181 7.568 0.613 RESID 23 (F): HA 4.332 4.332 4.153 0.179 RESID 23 (F): H 8.327 8.327 8.557 -0.230 RESID 24 (C): HA 4.295 4.295 4.067 0.228 RESID 24 (C): H 8.409 8.409 7.871 0.538 RESID 25 (T): HA 4.295 4.295 4.228 0.067 RESID 25 (T): H 7.868 7.868 7.436 0.432 RESID 26 (G): H 7.948 7.948 7.707 0.241 RESID 27 (E): HA 4.244 4.244 4.237 0.007 RESID 27 (E): H 8.036 8.036 8.480 -0.444 RESID 28 (D): HA 4.691 4.691 4.644 0.047 RESID 28 (D): H 8.201 8.201 8.059 0.142 RESID 29 (S): HA 4.477 4.477 4.889 -0.412 RESID 29 (S): H 7.989 7.989 8.619 -0.630 RESID 30 (V): HA 4.105 4.105 4.192 -0.087 RESID 30 (V): H 7.950 7.950 8.279 -0.329 RESID 31 (D): HA 4.655 4.655 4.721 -0.066 RESID 31 (D): H 8.182 8.182 8.173 0.009 RESID 32 (G): H 8.124 8.124 8.760 -0.636 RESID 33 (K): HA 4.347 4.347 3.918 0.429 RESID 33 (K): H 7.891 7.891 8.243 -0.352 RESID 34 (K): HA 4.348 4.348 4.080 0.268 RESID 34 (K): H 8.049 8.049 8.329 -0.280 RESID 35 (R): HA 4.365 4.365 4.551 -0.186 RESID 35 (R): H 8.155 8.155 8.015 0.140 N HA C CA CB H RESID 3 (S): ----- -0.294 ----- ----- ----- 0.035 RESID 4 (G): ----- ----- ----- ----- ----- -0.919 RESID 5 (T): ----- 0.033 ----- ----- ----- -0.372 RESID 6 (K): ----- -0.391 ----- ----- ----- -0.164 RESID 7 (K): ----- 0.010 ----- ----- ----- -0.527 RESID 8 (R): ----- -0.158 ----- ----- ----- -0.082 RESID 9 (A): ----- -0.199 ----- ----- ----- 0.687 RESID 10 (Q): ----- -0.034 ----- ----- ----- -0.565 RESID 11 (R): ----- -0.156 ----- ----- ----- -0.014 RESID 12 (I): ----- -0.219 ----- ----- ----- 0.197 RESID 13 (L): ----- 0.131 ----- ----- ----- 0.227 RESID 14 (I): ----- 0.198 ----- ----- ----- 0.355 RESID 15 (F): ----- 0.069 ----- ----- ----- -0.040 RESID 16 (L): ----- 0.080 ----- ----- ----- 0.477 RESID 17 (L): ----- 0.132 ----- ----- ----- 0.043 RESID 18 (E): ----- -0.016 ----- ----- ----- 0.014 RESID 19 (F): ----- -0.139 ----- ----- ----- 0.582 RESID 20 (L): ----- -0.034 ----- ----- ----- -0.048 RESID 21 (L): ----- -0.197 ----- ----- ----- 0.389 RESID 22 (D): ----- -0.032 ----- ----- ----- 0.613 RESID 23 (F): ----- 0.179 ----- ----- ----- -0.230 RESID 24 (C): ----- 0.228 ----- ----- ----- 0.538 RESID 25 (T): ----- 0.067 ----- ----- ----- 0.432 RESID 26 (G): ----- ----- ----- ----- ----- 0.241 RESID 27 (E): ----- 0.007 ----- ----- ----- -0.444 RESID 28 (D): ----- 0.047 ----- ----- ----- 0.142 RESID 29 (S): ----- -0.412 ----- ----- ----- -0.630 RESID 30 (V): ----- -0.087 ----- ----- ----- -0.329 RESID 31 (D): ----- -0.066 ----- ----- ----- 0.009 RESID 32 (G): ----- ----- ----- ----- ----- -0.636 RESID 33 (K): ----- 0.429 ----- ----- ----- -0.352 RESID 34 (K): ----- 0.268 ----- ----- ----- -0.280 RESID 35 (R): ----- -0.186 ----- ----- ----- 0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 37 Average Difference: -0.020 +/- 0.293 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: 0.398 ppm Count: 34 Average Difference: 0.009 +/- 0.404 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.872 -0.047 RESID 2 (W): H 8.776 8.776 8.569 0.207 RESID 3 (S): HA 4.315 4.315 4.618 -0.303 RESID 3 (S): H 8.174 8.174 8.689 -0.515 RESID 4 (G): H 7.499 7.499 8.892 -1.393 RESID 5 (T): HA 4.143 4.143 4.149 -0.006 RESID 5 (T): H 7.823 7.823 8.149 -0.326 RESID 6 (K): HA 4.143 4.143 4.400 -0.257 RESID 6 (K): H 8.040 8.040 8.666 -0.626 RESID 7 (K): HA 4.179 4.179 4.044 0.135 RESID 7 (K): H 7.897 7.897 8.389 -0.492 RESID 8 (R): HA 4.115 4.115 4.164 -0.049 RESID 8 (R): H 7.884 7.884 7.863 0.021 RESID 9 (A): HA 4.119 4.119 4.307 -0.188 RESID 9 (A): H 8.031 8.031 7.328 0.703 RESID 10 (Q): HA 4.043 4.043 4.088 -0.045 RESID 10 (Q): H 8.040 8.040 8.252 -0.212 RESID 11 (R): HA 4.077 4.077 3.933 0.144 RESID 11 (R): H 7.768 7.768 7.938 -0.170 RESID 12 (I): HA 3.913 3.913 3.697 0.216 RESID 12 (I): H 7.777 7.777 7.057 0.720 RESID 13 (L): HA 4.141 4.141 3.969 0.172 RESID 13 (L): H 7.894 7.894 7.547 0.347 RESID 14 (I): HA 3.798 3.798 3.538 0.260 RESID 14 (I): H 7.832 7.832 7.170 0.662 RESID 15 (F): HA 4.359 4.359 4.635 -0.276 RESID 15 (F): H 7.691 7.691 7.103 0.588 RESID 16 (L): HA 4.096 4.096 3.977 0.119 RESID 16 (L): H 8.434 8.434 8.774 -0.340 RESID 17 (L): HA 4.106 4.106 3.890 0.216 RESID 17 (L): H 8.494 8.494 8.475 0.019 RESID 18 (E): HA 3.942 3.942 4.016 -0.074 RESID 18 (E): H 8.287 8.287 8.479 -0.192 RESID 19 (F): HA 4.227 4.227 4.342 -0.115 RESID 19 (F): H 8.245 8.245 7.773 0.472 RESID 20 (L): HA 4.037 4.037 3.941 0.096 RESID 20 (L): H 8.611 8.611 8.712 -0.101 RESID 21 (L): HA 4.114 4.114 4.071 0.043 RESID 21 (L): H 8.567 8.567 8.327 0.240 RESID 22 (D): HA 4.442 4.442 4.281 0.161 RESID 22 (D): H 8.181 8.181 7.502 0.679 RESID 23 (F): HA 4.332 4.332 4.034 0.298 RESID 23 (F): H 8.327 8.327 8.218 0.109 RESID 24 (C): HA 4.295 4.295 4.077 0.218 RESID 24 (C): H 8.409 8.409 8.400 0.009 RESID 25 (T): HA 4.295 4.295 4.258 0.037 RESID 25 (T): H 7.868 7.868 8.200 -0.332 RESID 26 (G): H 7.948 7.948 7.466 0.482 RESID 27 (E): HA 4.244 4.244 4.003 0.241 RESID 27 (E): H 8.036 8.036 8.590 -0.554 RESID 28 (D): HA 4.691 4.691 4.605 0.086 RESID 28 (D): H 8.201 8.201 8.150 0.051 RESID 29 (S): HA 4.477 4.477 4.084 0.393 RESID 29 (S): H 7.989 7.989 7.809 0.180 RESID 30 (V): HA 4.105 4.105 3.777 0.328 RESID 30 (V): H 7.950 7.950 8.706 -0.756 RESID 31 (D): HA 4.655 4.655 4.491 0.164 RESID 31 (D): H 8.182 8.182 8.211 -0.029 RESID 32 (G): H 8.124 8.124 8.601 -0.477 RESID 33 (K): HA 4.347 4.347 4.496 -0.149 RESID 33 (K): H 7.891 7.891 8.002 -0.111 RESID 34 (K): HA 4.348 4.348 4.299 0.049 RESID 34 (K): H 8.049 8.049 8.191 -0.141 RESID 35 (R): HA 4.365 4.365 4.514 -0.149 RESID 35 (R): H 8.155 8.155 8.342 -0.187 N HA C CA CB H RESID 3 (S): ----- -0.303 ----- ----- ----- -0.515 RESID 4 (G): ----- ----- ----- ----- ----- -1.393 RESID 5 (T): ----- -0.006 ----- ----- ----- -0.326 RESID 6 (K): ----- -0.257 ----- ----- ----- -0.626 RESID 7 (K): ----- 0.135 ----- ----- ----- -0.492 RESID 8 (R): ----- -0.049 ----- ----- ----- 0.021 RESID 9 (A): ----- -0.188 ----- ----- ----- 0.703 RESID 10 (Q): ----- -0.045 ----- ----- ----- -0.212 RESID 11 (R): ----- 0.144 ----- ----- ----- -0.170 RESID 12 (I): ----- 0.216 ----- ----- ----- 0.720 RESID 13 (L): ----- 0.172 ----- ----- ----- 0.347 RESID 14 (I): ----- 0.260 ----- ----- ----- 0.662 RESID 15 (F): ----- -0.276 ----- ----- ----- 0.588 RESID 16 (L): ----- 0.119 ----- ----- ----- -0.340 RESID 17 (L): ----- 0.216 ----- ----- ----- 0.019 RESID 18 (E): ----- -0.074 ----- ----- ----- -0.192 RESID 19 (F): ----- -0.115 ----- ----- ----- 0.472 RESID 20 (L): ----- 0.096 ----- ----- ----- -0.101 RESID 21 (L): ----- 0.043 ----- ----- ----- 0.240 RESID 22 (D): ----- 0.161 ----- ----- ----- 0.679 RESID 23 (F): ----- 0.298 ----- ----- ----- 0.109 RESID 24 (C): ----- 0.218 ----- ----- ----- 0.009 RESID 25 (T): ----- 0.037 ----- ----- ----- -0.332 RESID 26 (G): ----- ----- ----- ----- ----- 0.482 RESID 27 (E): ----- 0.241 ----- ----- ----- -0.554 RESID 28 (D): ----- 0.086 ----- ----- ----- 0.051 RESID 29 (S): ----- 0.393 ----- ----- ----- 0.180 RESID 30 (V): ----- 0.328 ----- ----- ----- -0.756 RESID 31 (D): ----- 0.164 ----- ----- ----- -0.029 RESID 32 (G): ----- ----- ----- ----- ----- -0.477 RESID 33 (K): ----- -0.149 ----- ----- ----- -0.111 RESID 34 (K): ----- 0.049 ----- ----- ----- -0.141 RESID 35 (R): ----- -0.149 ----- ----- ----- -0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 37 Average Difference: -0.042 +/- 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: 0.468 ppm Count: 34 Average Difference: 0.043 +/- 0.473 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.833 -0.008 RESID 2 (W): H 8.776 8.776 8.428 0.348 RESID 3 (S): HA 4.315 4.315 4.350 -0.035 RESID 3 (S): H 8.174 8.174 8.691 -0.517 RESID 4 (G): H 7.499 7.499 8.522 -1.023 RESID 5 (T): HA 4.143 4.143 3.952 0.191 RESID 5 (T): H 7.823 7.823 8.204 -0.381 RESID 6 (K): HA 4.143 4.143 4.349 -0.206 RESID 6 (K): H 8.040 8.040 8.434 -0.394 RESID 7 (K): HA 4.179 4.179 4.424 -0.245 RESID 7 (K): H 7.897 7.897 7.699 0.198 RESID 8 (R): HA 4.115 4.115 4.265 -0.150 RESID 8 (R): H 7.884 7.884 8.790 -0.906 RESID 9 (A): HA 4.119 4.119 4.095 0.024 RESID 9 (A): H 8.031 8.031 7.828 0.203 RESID 10 (Q): HA 4.043 4.043 4.098 -0.055 RESID 10 (Q): H 8.040 8.040 7.843 0.197 RESID 11 (R): HA 4.077 4.077 4.419 -0.342 RESID 11 (R): H 7.768 7.768 7.656 0.112 RESID 12 (I): HA 3.913 3.913 3.936 -0.023 RESID 12 (I): H 7.777 7.777 8.620 -0.843 RESID 13 (L): HA 4.141 4.141 4.060 0.081 RESID 13 (L): H 7.894 7.894 8.079 -0.185 RESID 14 (I): HA 3.798 3.798 3.670 0.128 RESID 14 (I): H 7.832 7.832 7.810 0.022 RESID 15 (F): HA 4.359 4.359 4.344 0.015 RESID 15 (F): H 7.691 7.691 7.634 0.057 RESID 16 (L): HA 4.096 4.096 4.306 -0.210 RESID 16 (L): H 8.434 8.434 8.736 -0.302 RESID 17 (L): HA 4.106 4.106 3.983 0.123 RESID 17 (L): H 8.494 8.494 8.327 0.167 RESID 18 (E): HA 3.942 3.942 3.899 0.043 RESID 18 (E): H 8.287 8.287 8.306 -0.019 RESID 19 (F): HA 4.227 4.227 4.248 -0.021 RESID 19 (F): H 8.245 8.245 8.293 -0.048 RESID 20 (L): HA 4.037 4.037 3.885 0.152 RESID 20 (L): H 8.611 8.611 8.425 0.186 RESID 21 (L): HA 4.114 4.114 4.100 0.014 RESID 21 (L): H 8.567 8.567 7.778 0.789 RESID 22 (D): HA 4.442 4.442 4.414 0.028 RESID 22 (D): H 8.181 8.181 8.086 0.095 RESID 23 (F): HA 4.332 4.332 4.070 0.262 RESID 23 (F): H 8.327 8.327 8.436 -0.109 RESID 24 (C): HA 4.295 4.295 4.199 0.096 RESID 24 (C): H 8.409 8.409 8.168 0.241 RESID 25 (T): HA 4.295 4.295 4.175 0.120 RESID 25 (T): H 7.868 7.868 7.151 0.717 RESID 26 (G): H 7.948 7.948 7.652 0.296 RESID 27 (E): HA 4.244 4.244 4.162 0.082 RESID 27 (E): H 8.036 8.036 8.294 -0.258 RESID 28 (D): HA 4.691 4.691 4.710 -0.019 RESID 28 (D): H 8.201 8.201 8.133 0.068 RESID 29 (S): HA 4.477 4.477 4.571 -0.094 RESID 29 (S): H 7.989 7.989 7.982 0.007 RESID 30 (V): HA 4.105 4.105 4.304 -0.199 RESID 30 (V): H 7.950 7.950 8.390 -0.440 RESID 31 (D): HA 4.655 4.655 4.652 0.003 RESID 31 (D): H 8.182 8.182 8.181 0.001 RESID 32 (G): H 8.124 8.124 8.319 -0.195 RESID 33 (K): HA 4.347 4.347 4.465 -0.118 RESID 33 (K): H 7.891 7.891 8.292 -0.401 RESID 34 (K): HA 4.348 4.348 4.335 0.013 RESID 34 (K): H 8.049 8.049 8.048 0.001 RESID 35 (R): HA 4.365 4.365 4.058 0.307 RESID 35 (R): H 8.155 8.155 8.256 -0.101 N HA C CA CB H RESID 3 (S): ----- -0.035 ----- ----- ----- -0.517 RESID 4 (G): ----- ----- ----- ----- ----- -1.023 RESID 5 (T): ----- 0.191 ----- ----- ----- -0.381 RESID 6 (K): ----- -0.206 ----- ----- ----- -0.394 RESID 7 (K): ----- -0.245 ----- ----- ----- 0.198 RESID 8 (R): ----- -0.150 ----- ----- ----- -0.906 RESID 9 (A): ----- 0.024 ----- ----- ----- 0.203 RESID 10 (Q): ----- -0.055 ----- ----- ----- 0.197 RESID 11 (R): ----- -0.342 ----- ----- ----- 0.112 RESID 12 (I): ----- -0.023 ----- ----- ----- -0.843 RESID 13 (L): ----- 0.081 ----- ----- ----- -0.185 RESID 14 (I): ----- 0.128 ----- ----- ----- 0.022 RESID 15 (F): ----- 0.015 ----- ----- ----- 0.057 RESID 16 (L): ----- -0.210 ----- ----- ----- -0.302 RESID 17 (L): ----- 0.123 ----- ----- ----- 0.167 RESID 18 (E): ----- 0.043 ----- ----- ----- -0.019 RESID 19 (F): ----- -0.021 ----- ----- ----- -0.048 RESID 20 (L): ----- 0.152 ----- ----- ----- 0.186 RESID 21 (L): ----- 0.014 ----- ----- ----- 0.789 RESID 22 (D): ----- 0.028 ----- ----- ----- 0.095 RESID 23 (F): ----- 0.262 ----- ----- ----- -0.109 RESID 24 (C): ----- 0.096 ----- ----- ----- 0.241 RESID 25 (T): ----- 0.120 ----- ----- ----- 0.717 RESID 26 (G): ----- ----- ----- ----- ----- 0.296 RESID 27 (E): ----- 0.082 ----- ----- ----- -0.258 RESID 28 (D): ----- -0.019 ----- ----- ----- 0.068 RESID 29 (S): ----- -0.094 ----- ----- ----- 0.007 RESID 30 (V): ----- -0.199 ----- ----- ----- -0.440 RESID 31 (D): ----- 0.003 ----- ----- ----- 0.001 RESID 32 (G): ----- ----- ----- ----- ----- -0.195 RESID 33 (K): ----- -0.118 ----- ----- ----- -0.401 RESID 34 (K): ----- 0.013 ----- ----- ----- 0.001 RESID 35 (R): ----- 0.307 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 37 Average Difference: -0.019 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 34 Average Difference: 0.071 +/- 0.397 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.543 0.282 RESID 2 (W): H 8.776 8.776 8.374 0.402 RESID 3 (S): HA 4.315 4.315 4.542 -0.227 RESID 3 (S): H 8.174 8.174 8.150 0.024 RESID 4 (G): H 7.499 7.499 7.663 -0.164 RESID 5 (T): HA 4.143 4.143 4.020 0.123 RESID 5 (T): H 7.823 7.823 8.167 -0.344 RESID 6 (K): HA 4.143 4.143 4.127 0.016 RESID 6 (K): H 8.040 8.040 8.555 -0.515 RESID 7 (K): HA 4.179 4.179 4.080 0.099 RESID 7 (K): H 7.897 7.897 8.308 -0.411 RESID 8 (R): HA 4.115 4.115 4.186 -0.071 RESID 8 (R): H 7.884 7.884 7.399 0.485 RESID 9 (A): HA 4.119 4.119 3.957 0.162 RESID 9 (A): H 8.031 8.031 8.008 0.023 RESID 10 (Q): HA 4.043 4.043 4.004 0.039 RESID 10 (Q): H 8.040 8.040 8.456 -0.416 RESID 11 (R): HA 4.077 4.077 4.185 -0.108 RESID 11 (R): H 7.768 7.768 7.764 0.004 RESID 12 (I): HA 3.913 3.913 4.101 -0.188 RESID 12 (I): H 7.777 7.777 7.816 -0.039 RESID 13 (L): HA 4.141 4.141 4.060 0.081 RESID 13 (L): H 7.894 7.894 7.589 0.305 RESID 14 (I): HA 3.798 3.798 3.524 0.274 RESID 14 (I): H 7.832 7.832 7.178 0.654 RESID 15 (F): HA 4.359 4.359 4.244 0.115 RESID 15 (F): H 7.691 7.691 7.576 0.115 RESID 16 (L): HA 4.096 4.096 4.268 -0.172 RESID 16 (L): H 8.434 8.434 8.724 -0.290 RESID 17 (L): HA 4.106 4.106 4.019 0.087 RESID 17 (L): H 8.494 8.494 8.110 0.384 RESID 18 (E): HA 3.942 3.942 3.971 -0.029 RESID 18 (E): H 8.287 8.287 8.458 -0.171 RESID 19 (F): HA 4.227 4.227 4.245 -0.018 RESID 19 (F): H 8.245 8.245 8.365 -0.120 RESID 20 (L): HA 4.037 4.037 3.909 0.128 RESID 20 (L): H 8.611 8.611 8.283 0.328 RESID 21 (L): HA 4.114 4.114 3.937 0.177 RESID 21 (L): H 8.567 8.567 7.864 0.703 RESID 22 (D): HA 4.442 4.442 4.336 0.106 RESID 22 (D): H 8.181 8.181 8.356 -0.175 RESID 23 (F): HA 4.332 4.332 4.134 0.198 RESID 23 (F): H 8.327 8.327 8.269 0.058 RESID 24 (C): HA 4.295 4.295 4.573 -0.278 RESID 24 (C): H 8.409 8.409 7.394 1.015 RESID 25 (T): HA 4.295 4.295 4.396 -0.101 RESID 25 (T): H 7.868 7.868 7.262 0.606 RESID 26 (G): H 7.948 7.948 8.893 -0.945 RESID 27 (E): HA 4.244 4.244 4.144 0.100 RESID 27 (E): H 8.036 8.036 8.280 -0.244 RESID 28 (D): HA 4.691 4.691 4.584 0.107 RESID 28 (D): H 8.201 8.201 7.557 0.644 RESID 29 (S): HA 4.477 4.477 4.434 0.043 RESID 29 (S): H 7.989 7.989 8.155 -0.166 RESID 30 (V): HA 4.105 4.105 4.203 -0.098 RESID 30 (V): H 7.950 7.950 8.486 -0.536 RESID 31 (D): HA 4.655 4.655 4.694 -0.039 RESID 31 (D): H 8.182 8.182 8.036 0.146 RESID 32 (G): H 8.124 8.124 8.653 -0.529 RESID 33 (K): HA 4.347 4.347 4.204 0.143 RESID 33 (K): H 7.891 7.891 7.920 -0.029 RESID 34 (K): HA 4.348 4.348 4.230 0.118 RESID 34 (K): H 8.049 8.049 8.118 -0.069 RESID 35 (R): HA 4.365 4.365 4.286 0.079 RESID 35 (R): H 8.155 8.155 7.182 0.973 N HA C CA CB H RESID 3 (S): ----- -0.227 ----- ----- ----- 0.024 RESID 4 (G): ----- ----- ----- ----- ----- -0.164 RESID 5 (T): ----- 0.123 ----- ----- ----- -0.344 RESID 6 (K): ----- 0.016 ----- ----- ----- -0.515 RESID 7 (K): ----- 0.099 ----- ----- ----- -0.411 RESID 8 (R): ----- -0.071 ----- ----- ----- 0.485 RESID 9 (A): ----- 0.162 ----- ----- ----- 0.023 RESID 10 (Q): ----- 0.039 ----- ----- ----- -0.416 RESID 11 (R): ----- -0.108 ----- ----- ----- 0.004 RESID 12 (I): ----- -0.188 ----- ----- ----- -0.039 RESID 13 (L): ----- 0.081 ----- ----- ----- 0.305 RESID 14 (I): ----- 0.274 ----- ----- ----- 0.654 RESID 15 (F): ----- 0.115 ----- ----- ----- 0.115 RESID 16 (L): ----- -0.172 ----- ----- ----- -0.290 RESID 17 (L): ----- 0.087 ----- ----- ----- 0.384 RESID 18 (E): ----- -0.029 ----- ----- ----- -0.171 RESID 19 (F): ----- -0.018 ----- ----- ----- -0.120 RESID 20 (L): ----- 0.128 ----- ----- ----- 0.328 RESID 21 (L): ----- 0.177 ----- ----- ----- 0.703 RESID 22 (D): ----- 0.106 ----- ----- ----- -0.175 RESID 23 (F): ----- 0.198 ----- ----- ----- 0.058 RESID 24 (C): ----- -0.278 ----- ----- ----- 1.015 RESID 25 (T): ----- -0.101 ----- ----- ----- 0.606 RESID 26 (G): ----- ----- ----- ----- ----- -0.945 RESID 27 (E): ----- 0.100 ----- ----- ----- -0.244 RESID 28 (D): ----- 0.107 ----- ----- ----- 0.644 RESID 29 (S): ----- 0.043 ----- ----- ----- -0.166 RESID 30 (V): ----- -0.098 ----- ----- ----- -0.536 RESID 31 (D): ----- -0.039 ----- ----- ----- 0.146 RESID 32 (G): ----- ----- ----- ----- ----- -0.529 RESID 33 (K): ----- 0.143 ----- ----- ----- -0.029 RESID 34 (K): ----- 0.118 ----- ----- ----- -0.069 RESID 35 (R): ----- 0.079 ----- ----- ----- 0.973 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 37 Average Difference: -0.041 +/- 0.129 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: 0.451 ppm Count: 34 Average Difference: -0.050 +/- 0.455 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.565 0.260 RESID 2 (W): H 8.776 8.776 8.786 -0.010 RESID 3 (S): HA 4.315 4.315 4.193 0.122 RESID 3 (S): H 8.174 8.174 8.842 -0.668 RESID 4 (G): H 7.499 7.499 7.904 -0.405 RESID 5 (T): HA 4.143 4.143 3.993 0.150 RESID 5 (T): H 7.823 7.823 7.909 -0.086 RESID 6 (K): HA 4.143 4.143 4.503 -0.360 RESID 6 (K): H 8.040 8.040 8.384 -0.344 RESID 7 (K): HA 4.179 4.179 4.530 -0.351 RESID 7 (K): H 7.897 7.897 7.435 0.462 RESID 8 (R): HA 4.115 4.115 4.228 -0.113 RESID 8 (R): H 7.884 7.884 8.122 -0.238 RESID 9 (A): HA 4.119 4.119 4.282 -0.163 RESID 9 (A): H 8.031 8.031 8.386 -0.355 RESID 10 (Q): HA 4.043 4.043 4.159 -0.116 RESID 10 (Q): H 8.040 8.040 8.615 -0.575 RESID 11 (R): HA 4.077 4.077 4.266 -0.189 RESID 11 (R): H 7.768 7.768 7.397 0.371 RESID 12 (I): HA 3.913 3.913 4.083 -0.170 RESID 12 (I): H 7.777 7.777 7.253 0.524 RESID 13 (L): HA 4.141 4.141 4.068 0.073 RESID 13 (L): H 7.894 7.894 7.610 0.284 RESID 14 (I): HA 3.798 3.798 3.546 0.252 RESID 14 (I): H 7.832 7.832 7.397 0.435 RESID 15 (F): HA 4.359 4.359 4.298 0.061 RESID 15 (F): H 7.691 7.691 7.554 0.137 RESID 16 (L): HA 4.096 4.096 4.243 -0.147 RESID 16 (L): H 8.434 8.434 8.641 -0.207 RESID 17 (L): HA 4.106 4.106 4.005 0.101 RESID 17 (L): H 8.494 8.494 8.511 -0.017 RESID 18 (E): HA 3.942 3.942 3.949 -0.007 RESID 18 (E): H 8.287 8.287 8.037 0.250 RESID 19 (F): HA 4.227 4.227 4.242 -0.015 RESID 19 (F): H 8.245 8.245 8.296 -0.051 RESID 20 (L): HA 4.037 4.037 4.049 -0.012 RESID 20 (L): H 8.611 8.611 8.539 0.072 RESID 21 (L): HA 4.114 4.114 3.863 0.251 RESID 21 (L): H 8.567 8.567 8.016 0.551 RESID 22 (D): HA 4.442 4.442 4.389 0.053 RESID 22 (D): H 8.181 8.181 8.090 0.091 RESID 23 (F): HA 4.332 4.332 4.085 0.247 RESID 23 (F): H 8.327 8.327 8.193 0.134 RESID 24 (C): HA 4.295 4.295 4.290 0.005 RESID 24 (C): H 8.409 8.409 7.915 0.494 RESID 25 (T): HA 4.295 4.295 4.251 0.044 RESID 25 (T): H 7.868 7.868 7.398 0.470 RESID 26 (G): H 7.948 7.948 8.083 -0.135 RESID 27 (E): HA 4.244 4.244 4.103 0.141 RESID 27 (E): H 8.036 8.036 8.576 -0.540 RESID 28 (D): HA 4.691 4.691 4.573 0.118 RESID 28 (D): H 8.201 8.201 7.785 0.416 RESID 29 (S): HA 4.477 4.477 3.950 0.527 RESID 29 (S): H 7.989 7.989 7.638 0.351 RESID 30 (V): HA 4.105 4.105 3.761 0.344 RESID 30 (V): H 7.950 7.950 8.246 -0.296 RESID 31 (D): HA 4.655 4.655 4.449 0.206 RESID 31 (D): H 8.182 8.182 8.237 -0.055 RESID 32 (G): H 8.124 8.124 8.637 -0.513 RESID 33 (K): HA 4.347 4.347 3.899 0.448 RESID 33 (K): H 7.891 7.891 8.131 -0.240 RESID 34 (K): HA 4.348 4.348 4.298 0.050 RESID 34 (K): H 8.049 8.049 8.311 -0.262 RESID 35 (R): HA 4.365 4.365 4.473 -0.108 RESID 35 (R): H 8.155 8.155 8.812 -0.656 N HA C CA CB H RESID 3 (S): ----- 0.122 ----- ----- ----- -0.668 RESID 4 (G): ----- ----- ----- ----- ----- -0.405 RESID 5 (T): ----- 0.150 ----- ----- ----- -0.086 RESID 6 (K): ----- -0.360 ----- ----- ----- -0.344 RESID 7 (K): ----- -0.351 ----- ----- ----- 0.462 RESID 8 (R): ----- -0.113 ----- ----- ----- -0.238 RESID 9 (A): ----- -0.163 ----- ----- ----- -0.355 RESID 10 (Q): ----- -0.116 ----- ----- ----- -0.575 RESID 11 (R): ----- -0.189 ----- ----- ----- 0.371 RESID 12 (I): ----- -0.170 ----- ----- ----- 0.524 RESID 13 (L): ----- 0.073 ----- ----- ----- 0.284 RESID 14 (I): ----- 0.252 ----- ----- ----- 0.435 RESID 15 (F): ----- 0.061 ----- ----- ----- 0.137 RESID 16 (L): ----- -0.147 ----- ----- ----- -0.207 RESID 17 (L): ----- 0.101 ----- ----- ----- -0.017 RESID 18 (E): ----- -0.007 ----- ----- ----- 0.250 RESID 19 (F): ----- -0.015 ----- ----- ----- -0.051 RESID 20 (L): ----- -0.012 ----- ----- ----- 0.072 RESID 21 (L): ----- 0.251 ----- ----- ----- 0.551 RESID 22 (D): ----- 0.053 ----- ----- ----- 0.091 RESID 23 (F): ----- 0.247 ----- ----- ----- 0.134 RESID 24 (C): ----- 0.005 ----- ----- ----- 0.494 RESID 25 (T): ----- 0.044 ----- ----- ----- 0.470 RESID 26 (G): ----- ----- ----- ----- ----- -0.135 RESID 27 (E): ----- 0.141 ----- ----- ----- -0.540 RESID 28 (D): ----- 0.118 ----- ----- ----- 0.416 RESID 29 (S): ----- 0.527 ----- ----- ----- 0.351 RESID 30 (V): ----- 0.344 ----- ----- ----- -0.296 RESID 31 (D): ----- 0.206 ----- ----- ----- -0.055 RESID 32 (G): ----- ----- ----- ----- ----- -0.513 RESID 33 (K): ----- 0.448 ----- ----- ----- -0.240 RESID 34 (K): ----- 0.050 ----- ----- ----- -0.262 RESID 35 (R): ----- -0.108 ----- ----- ----- -0.656 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: 37 Average Difference: -0.063 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 34 Average Difference: 0.018 +/- 0.372 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.722 0.103 RESID 2 (W): H 8.776 8.776 8.583 0.193 RESID 3 (S): HA 4.315 4.315 4.659 -0.344 RESID 3 (S): H 8.174 8.174 8.388 -0.214 RESID 4 (G): H 7.499 7.499 7.639 -0.140 RESID 5 (T): HA 4.143 4.143 3.964 0.179 RESID 5 (T): H 7.823 7.823 8.383 -0.560 RESID 6 (K): HA 4.143 4.143 4.368 -0.225 RESID 6 (K): H 8.040 8.040 8.212 -0.172 RESID 7 (K): HA 4.179 4.179 3.998 0.181 RESID 7 (K): H 7.897 7.897 8.307 -0.410 RESID 8 (R): HA 4.115 4.115 4.110 0.005 RESID 8 (R): H 7.884 7.884 7.612 0.272 RESID 9 (A): HA 4.119 4.119 4.255 -0.136 RESID 9 (A): H 8.031 8.031 7.556 0.475 RESID 10 (Q): HA 4.043 4.043 4.091 -0.048 RESID 10 (Q): H 8.040 8.040 7.892 0.148 RESID 11 (R): HA 4.077 4.077 4.078 -0.001 RESID 11 (R): H 7.768 7.768 7.827 -0.059 RESID 12 (I): HA 3.913 3.913 3.827 0.086 RESID 12 (I): H 7.777 7.777 7.151 0.626 RESID 13 (L): HA 4.141 4.141 3.969 0.172 RESID 13 (L): H 7.894 7.894 7.374 0.520 RESID 14 (I): HA 3.798 3.798 3.627 0.171 RESID 14 (I): H 7.832 7.832 7.115 0.717 RESID 15 (F): HA 4.359 4.359 4.588 -0.229 RESID 15 (F): H 7.691 7.691 6.823 0.868 RESID 16 (L): HA 4.096 4.096 4.030 0.066 RESID 16 (L): H 8.434 8.434 8.162 0.272 RESID 17 (L): HA 4.106 4.106 3.880 0.226 RESID 17 (L): H 8.494 8.494 8.679 -0.185 RESID 18 (E): HA 3.942 3.942 4.047 -0.105 RESID 18 (E): H 8.287 8.287 8.387 -0.100 RESID 19 (F): HA 4.227 4.227 4.460 -0.233 RESID 19 (F): H 8.245 8.245 7.505 0.740 RESID 20 (L): HA 4.037 4.037 3.741 0.296 RESID 20 (L): H 8.611 8.611 8.747 -0.136 RESID 21 (L): HA 4.114 4.114 4.058 0.056 RESID 21 (L): H 8.567 8.567 8.678 -0.111 RESID 22 (D): HA 4.442 4.442 4.392 0.050 RESID 22 (D): H 8.181 8.181 7.409 0.772 RESID 23 (F): HA 4.332 4.332 3.918 0.414 RESID 23 (F): H 8.327 8.327 8.073 0.254 RESID 24 (C): HA 4.295 4.295 4.214 0.081 RESID 24 (C): H 8.409 8.409 8.731 -0.322 RESID 25 (T): HA 4.295 4.295 4.434 -0.139 RESID 25 (T): H 7.868 7.868 7.954 -0.086 RESID 26 (G): H 7.948 7.948 7.457 0.491 RESID 27 (E): HA 4.244 4.244 4.231 0.013 RESID 27 (E): H 8.036 8.036 9.082 -1.046 RESID 28 (D): HA 4.691 4.691 4.530 0.161 RESID 28 (D): H 8.201 8.201 8.438 -0.237 RESID 29 (S): HA 4.477 4.477 4.577 -0.100 RESID 29 (S): H 7.989 7.989 7.709 0.280 RESID 30 (V): HA 4.105 4.105 4.430 -0.325 RESID 30 (V): H 7.950 7.950 8.432 -0.482 RESID 31 (D): HA 4.655 4.655 4.911 -0.256 RESID 31 (D): H 8.182 8.182 8.079 0.103 RESID 32 (G): H 8.124 8.124 8.445 -0.321 RESID 33 (K): HA 4.347 4.347 4.137 0.210 RESID 33 (K): H 7.891 7.891 8.240 -0.349 RESID 34 (K): HA 4.348 4.348 4.218 0.130 RESID 34 (K): H 8.049 8.049 8.276 -0.227 RESID 35 (R): HA 4.365 4.365 4.472 -0.107 RESID 35 (R): H 8.155 8.155 8.079 0.076 N HA C CA CB H RESID 3 (S): ----- -0.344 ----- ----- ----- -0.214 RESID 4 (G): ----- ----- ----- ----- ----- -0.140 RESID 5 (T): ----- 0.179 ----- ----- ----- -0.560 RESID 6 (K): ----- -0.225 ----- ----- ----- -0.172 RESID 7 (K): ----- 0.181 ----- ----- ----- -0.410 RESID 8 (R): ----- 0.005 ----- ----- ----- 0.272 RESID 9 (A): ----- -0.136 ----- ----- ----- 0.475 RESID 10 (Q): ----- -0.048 ----- ----- ----- 0.148 RESID 11 (R): ----- -0.001 ----- ----- ----- -0.059 RESID 12 (I): ----- 0.086 ----- ----- ----- 0.626 RESID 13 (L): ----- 0.172 ----- ----- ----- 0.520 RESID 14 (I): ----- 0.171 ----- ----- ----- 0.717 RESID 15 (F): ----- -0.229 ----- ----- ----- 0.868 RESID 16 (L): ----- 0.066 ----- ----- ----- 0.272 RESID 17 (L): ----- 0.226 ----- ----- ----- -0.185 RESID 18 (E): ----- -0.105 ----- ----- ----- -0.100 RESID 19 (F): ----- -0.233 ----- ----- ----- 0.740 RESID 20 (L): ----- 0.296 ----- ----- ----- -0.136 RESID 21 (L): ----- 0.056 ----- ----- ----- -0.111 RESID 22 (D): ----- 0.050 ----- ----- ----- 0.772 RESID 23 (F): ----- 0.414 ----- ----- ----- 0.254 RESID 24 (C): ----- 0.081 ----- ----- ----- -0.322 RESID 25 (T): ----- -0.139 ----- ----- ----- -0.086 RESID 26 (G): ----- ----- ----- ----- ----- 0.491 RESID 27 (E): ----- 0.013 ----- ----- ----- -1.046 RESID 28 (D): ----- 0.161 ----- ----- ----- -0.237 RESID 29 (S): ----- -0.100 ----- ----- ----- 0.280 RESID 30 (V): ----- -0.325 ----- ----- ----- -0.482 RESID 31 (D): ----- -0.256 ----- ----- ----- 0.103 RESID 32 (G): ----- ----- ----- ----- ----- -0.321 RESID 33 (K): ----- 0.210 ----- ----- ----- -0.349 RESID 34 (K): ----- 0.130 ----- ----- ----- -0.227 RESID 35 (R): ----- -0.107 ----- ----- ----- 0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 37 Average Difference: 0.013 +/- 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: 0.432 ppm Count: 34 Average Difference: -0.049 +/- 0.435 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.895 -0.070 RESID 2 (W): H 8.776 8.776 8.467 0.309 RESID 3 (S): HA 4.315 4.315 4.564 -0.249 RESID 3 (S): H 8.174 8.174 8.977 -0.803 RESID 4 (G): H 7.499 7.499 8.391 -0.892 RESID 5 (T): HA 4.143 4.143 4.311 -0.168 RESID 5 (T): H 7.823 7.823 7.844 -0.021 RESID 6 (K): HA 4.143 4.143 4.600 -0.457 RESID 6 (K): H 8.040 8.040 8.471 -0.431 RESID 7 (K): HA 4.179 4.179 4.134 0.045 RESID 7 (K): H 7.897 7.897 8.401 -0.504 RESID 8 (R): HA 4.115 4.115 4.356 -0.241 RESID 8 (R): H 7.884 7.884 8.172 -0.288 RESID 9 (A): HA 4.119 4.119 4.132 -0.013 RESID 9 (A): H 8.031 8.031 8.118 -0.087 RESID 10 (Q): HA 4.043 4.043 3.938 0.105 RESID 10 (Q): H 8.040 8.040 8.576 -0.536 RESID 11 (R): HA 4.077 4.077 3.878 0.199 RESID 11 (R): H 7.768 7.768 7.419 0.349 RESID 12 (I): HA 3.913 3.913 3.351 0.562 RESID 12 (I): H 7.777 7.777 6.957 0.820 RESID 13 (L): HA 4.141 4.141 3.915 0.226 RESID 13 (L): H 7.894 7.894 7.740 0.154 RESID 14 (I): HA 3.798 3.798 3.721 0.077 RESID 14 (I): H 7.832 7.832 7.500 0.332 RESID 15 (F): HA 4.359 4.359 4.679 -0.320 RESID 15 (F): H 7.691 7.691 7.550 0.141 RESID 16 (L): HA 4.096 4.096 4.256 -0.160 RESID 16 (L): H 8.434 8.434 8.590 -0.156 RESID 17 (L): HA 4.106 4.106 3.930 0.176 RESID 17 (L): H 8.494 8.494 8.149 0.345 RESID 18 (E): HA 3.942 3.942 3.990 -0.048 RESID 18 (E): H 8.287 8.287 8.422 -0.135 RESID 19 (F): HA 4.227 4.227 4.211 0.016 RESID 19 (F): H 8.245 8.245 8.237 0.008 RESID 20 (L): HA 4.037 4.037 4.183 -0.146 RESID 20 (L): H 8.611 8.611 8.272 0.339 RESID 21 (L): HA 4.114 4.114 4.004 0.110 RESID 21 (L): H 8.567 8.567 7.166 1.401 RESID 22 (D): HA 4.442 4.442 4.285 0.157 RESID 22 (D): H 8.181 8.181 7.898 0.283 RESID 23 (F): HA 4.332 4.332 4.130 0.202 RESID 23 (F): H 8.327 8.327 8.339 -0.012 RESID 24 (C): HA 4.295 4.295 4.160 0.135 RESID 24 (C): H 8.409 8.409 7.907 0.502 RESID 25 (T): HA 4.295 4.295 4.298 -0.003 RESID 25 (T): H 7.868 7.868 7.252 0.616 RESID 26 (G): H 7.948 7.948 8.362 -0.414 RESID 27 (E): HA 4.244 4.244 4.204 0.040 RESID 27 (E): H 8.036 8.036 7.741 0.295 RESID 28 (D): HA 4.691 4.691 4.666 0.025 RESID 28 (D): H 8.201 8.201 8.184 0.017 RESID 29 (S): HA 4.477 4.477 4.381 0.096 RESID 29 (S): H 7.989 7.989 8.172 -0.183 RESID 30 (V): HA 4.105 4.105 4.314 -0.209 RESID 30 (V): H 7.950 7.950 8.429 -0.479 RESID 31 (D): HA 4.655 4.655 4.322 0.333 RESID 31 (D): H 8.182 8.182 8.119 0.063 RESID 32 (G): H 8.124 8.124 9.034 -0.910 RESID 33 (K): HA 4.347 4.347 4.667 -0.320 RESID 33 (K): H 7.891 7.891 8.122 -0.231 RESID 34 (K): HA 4.348 4.348 4.491 -0.143 RESID 34 (K): H 8.049 8.049 8.198 -0.149 RESID 35 (R): HA 4.365 4.365 4.349 0.016 RESID 35 (R): H 8.155 8.155 8.800 -0.645 N HA C CA CB H RESID 3 (S): ----- -0.249 ----- ----- ----- -0.803 RESID 4 (G): ----- ----- ----- ----- ----- -0.892 RESID 5 (T): ----- -0.168 ----- ----- ----- -0.021 RESID 6 (K): ----- -0.457 ----- ----- ----- -0.431 RESID 7 (K): ----- 0.045 ----- ----- ----- -0.504 RESID 8 (R): ----- -0.241 ----- ----- ----- -0.288 RESID 9 (A): ----- -0.013 ----- ----- ----- -0.087 RESID 10 (Q): ----- 0.105 ----- ----- ----- -0.536 RESID 11 (R): ----- 0.199 ----- ----- ----- 0.349 RESID 12 (I): ----- 0.562 ----- ----- ----- 0.820 RESID 13 (L): ----- 0.226 ----- ----- ----- 0.154 RESID 14 (I): ----- 0.077 ----- ----- ----- 0.332 RESID 15 (F): ----- -0.320 ----- ----- ----- 0.141 RESID 16 (L): ----- -0.160 ----- ----- ----- -0.156 RESID 17 (L): ----- 0.176 ----- ----- ----- 0.345 RESID 18 (E): ----- -0.048 ----- ----- ----- -0.135 RESID 19 (F): ----- 0.016 ----- ----- ----- 0.008 RESID 20 (L): ----- -0.146 ----- ----- ----- 0.339 RESID 21 (L): ----- 0.110 ----- ----- ----- 1.401 RESID 22 (D): ----- 0.157 ----- ----- ----- 0.283 RESID 23 (F): ----- 0.202 ----- ----- ----- -0.012 RESID 24 (C): ----- 0.135 ----- ----- ----- 0.502 RESID 25 (T): ----- -0.003 ----- ----- ----- 0.616 RESID 26 (G): ----- ----- ----- ----- ----- -0.414 RESID 27 (E): ----- 0.040 ----- ----- ----- 0.295 RESID 28 (D): ----- 0.025 ----- ----- ----- 0.017 RESID 29 (S): ----- 0.096 ----- ----- ----- -0.183 RESID 30 (V): ----- -0.209 ----- ----- ----- -0.479 RESID 31 (D): ----- 0.333 ----- ----- ----- 0.063 RESID 32 (G): ----- ----- ----- ----- ----- -0.910 RESID 33 (K): ----- -0.320 ----- ----- ----- -0.231 RESID 34 (K): ----- -0.143 ----- ----- ----- -0.149 RESID 35 (R): ----- 0.016 ----- ----- ----- -0.645 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: 37 Average Difference: -0.016 +/- 0.257 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: 0.488 ppm Count: 34 Average Difference: 0.027 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.852 -0.027 RESID 2 (W): H 8.776 8.776 8.521 0.255 RESID 3 (S): HA 4.315 4.315 4.164 0.151 RESID 3 (S): H 8.174 8.174 7.621 0.553 RESID 4 (G): H 7.499 7.499 8.088 -0.589 RESID 5 (T): HA 4.143 4.143 4.208 -0.065 RESID 5 (T): H 7.823 7.823 8.540 -0.717 RESID 6 (K): HA 4.143 4.143 4.663 -0.520 RESID 6 (K): H 8.040 8.040 8.439 -0.399 RESID 7 (K): HA 4.179 4.179 3.914 0.265 RESID 7 (K): H 7.897 7.897 7.996 -0.099 RESID 8 (R): HA 4.115 4.115 4.122 -0.007 RESID 8 (R): H 7.884 7.884 8.345 -0.461 RESID 9 (A): HA 4.119 4.119 4.202 -0.083 RESID 9 (A): H 8.031 8.031 8.319 -0.288 RESID 10 (Q): HA 4.043 4.043 4.033 0.010 RESID 10 (Q): H 8.040 8.040 8.567 -0.527 RESID 11 (R): HA 4.077 4.077 4.171 -0.094 RESID 11 (R): H 7.768 7.768 7.257 0.511 RESID 12 (I): HA 3.913 3.913 4.038 -0.125 RESID 12 (I): H 7.777 7.777 8.424 -0.647 RESID 13 (L): HA 4.141 4.141 4.007 0.134 RESID 13 (L): H 7.894 7.894 8.447 -0.553 RESID 14 (I): HA 3.798 3.798 3.445 0.353 RESID 14 (I): H 7.832 7.832 7.276 0.556 RESID 15 (F): HA 4.359 4.359 4.585 -0.226 RESID 15 (F): H 7.691 7.691 7.374 0.317 RESID 16 (L): HA 4.096 4.096 4.221 -0.125 RESID 16 (L): H 8.434 8.434 8.748 -0.314 RESID 17 (L): HA 4.106 4.106 3.973 0.133 RESID 17 (L): H 8.494 8.494 8.216 0.278 RESID 18 (E): HA 3.942 3.942 3.954 -0.012 RESID 18 (E): H 8.287 8.287 8.036 0.251 RESID 19 (F): HA 4.227 4.227 4.229 -0.002 RESID 19 (F): H 8.245 8.245 8.449 -0.204 RESID 20 (L): HA 4.037 4.037 4.120 -0.083 RESID 20 (L): H 8.611 8.611 7.791 0.820 RESID 21 (L): HA 4.114 4.114 3.987 0.127 RESID 21 (L): H 8.567 8.567 7.556 1.011 RESID 22 (D): HA 4.442 4.442 4.335 0.107 RESID 22 (D): H 8.181 8.181 8.349 -0.168 RESID 23 (F): HA 4.332 4.332 4.152 0.180 RESID 23 (F): H 8.327 8.327 8.277 0.050 RESID 24 (C): HA 4.295 4.295 4.489 -0.194 RESID 24 (C): H 8.409 8.409 7.890 0.519 RESID 25 (T): HA 4.295 4.295 4.358 -0.063 RESID 25 (T): H 7.868 7.868 7.335 0.533 RESID 26 (G): H 7.948 7.948 7.518 0.430 RESID 27 (E): HA 4.244 4.244 4.078 0.166 RESID 27 (E): H 8.036 8.036 8.678 -0.642 RESID 28 (D): HA 4.691 4.691 4.565 0.126 RESID 28 (D): H 8.201 8.201 8.380 -0.179 RESID 29 (S): HA 4.477 4.477 4.519 -0.042 RESID 29 (S): H 7.989 7.989 7.549 0.440 RESID 30 (V): HA 4.105 4.105 4.352 -0.247 RESID 30 (V): H 7.950 7.950 8.217 -0.267 RESID 31 (D): HA 4.655 4.655 4.487 0.168 RESID 31 (D): H 8.182 8.182 8.325 -0.143 RESID 32 (G): H 8.124 8.124 8.266 -0.142 RESID 33 (K): HA 4.347 4.347 4.018 0.329 RESID 33 (K): H 7.891 7.891 8.555 -0.664 RESID 34 (K): HA 4.348 4.348 4.142 0.206 RESID 34 (K): H 8.049 8.049 8.398 -0.349 RESID 35 (R): HA 4.365 4.365 4.477 -0.112 RESID 35 (R): H 8.155 8.155 8.055 0.100 N HA C CA CB H RESID 3 (S): ----- 0.151 ----- ----- ----- 0.553 RESID 4 (G): ----- ----- ----- ----- ----- -0.589 RESID 5 (T): ----- -0.065 ----- ----- ----- -0.717 RESID 6 (K): ----- -0.520 ----- ----- ----- -0.399 RESID 7 (K): ----- 0.265 ----- ----- ----- -0.099 RESID 8 (R): ----- -0.007 ----- ----- ----- -0.461 RESID 9 (A): ----- -0.083 ----- ----- ----- -0.288 RESID 10 (Q): ----- 0.010 ----- ----- ----- -0.527 RESID 11 (R): ----- -0.094 ----- ----- ----- 0.511 RESID 12 (I): ----- -0.125 ----- ----- ----- -0.647 RESID 13 (L): ----- 0.134 ----- ----- ----- -0.553 RESID 14 (I): ----- 0.353 ----- ----- ----- 0.556 RESID 15 (F): ----- -0.226 ----- ----- ----- 0.317 RESID 16 (L): ----- -0.125 ----- ----- ----- -0.314 RESID 17 (L): ----- 0.133 ----- ----- ----- 0.278 RESID 18 (E): ----- -0.012 ----- ----- ----- 0.251 RESID 19 (F): ----- -0.002 ----- ----- ----- -0.204 RESID 20 (L): ----- -0.083 ----- ----- ----- 0.820 RESID 21 (L): ----- 0.127 ----- ----- ----- 1.011 RESID 22 (D): ----- 0.107 ----- ----- ----- -0.168 RESID 23 (F): ----- 0.180 ----- ----- ----- 0.050 RESID 24 (C): ----- -0.194 ----- ----- ----- 0.519 RESID 25 (T): ----- -0.063 ----- ----- ----- 0.533 RESID 26 (G): ----- ----- ----- ----- ----- 0.430 RESID 27 (E): ----- 0.166 ----- ----- ----- -0.642 RESID 28 (D): ----- 0.126 ----- ----- ----- -0.179 RESID 29 (S): ----- -0.042 ----- ----- ----- 0.440 RESID 30 (V): ----- -0.247 ----- ----- ----- -0.267 RESID 31 (D): ----- 0.168 ----- ----- ----- -0.143 RESID 32 (G): ----- ----- ----- ----- ----- -0.142 RESID 33 (K): ----- 0.329 ----- ----- ----- -0.664 RESID 34 (K): ----- 0.206 ----- ----- ----- -0.349 RESID 35 (R): ----- -0.112 ----- ----- ----- 0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 37 Average Difference: 0.008 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 34 Average Difference: 0.021 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.852 -0.027 RESID 2 (W): H 8.776 8.776 8.355 0.421 RESID 3 (S): HA 4.315 4.315 4.063 0.252 RESID 3 (S): H 8.174 8.174 8.227 -0.053 RESID 4 (G): H 7.499 7.499 8.002 -0.503 RESID 5 (T): HA 4.143 4.143 4.172 -0.029 RESID 5 (T): H 7.823 7.823 7.814 0.009 RESID 6 (K): HA 4.143 4.143 4.529 -0.386 RESID 6 (K): H 8.040 8.040 8.015 0.025 RESID 7 (K): HA 4.179 4.179 4.065 0.114 RESID 7 (K): H 7.897 7.897 8.157 -0.260 RESID 8 (R): HA 4.115 4.115 4.248 -0.133 RESID 8 (R): H 7.884 7.884 8.449 -0.565 RESID 9 (A): HA 4.119 4.119 4.191 -0.072 RESID 9 (A): H 8.031 8.031 8.167 -0.136 RESID 10 (Q): HA 4.043 4.043 4.025 0.018 RESID 10 (Q): H 8.040 8.040 8.345 -0.305 RESID 11 (R): HA 4.077 4.077 4.209 -0.132 RESID 11 (R): H 7.768 7.768 7.801 -0.033 RESID 12 (I): HA 3.913 3.913 4.350 -0.437 RESID 12 (I): H 7.777 7.777 7.669 0.108 RESID 13 (L): HA 4.141 4.141 3.979 0.162 RESID 13 (L): H 7.894 7.894 8.439 -0.545 RESID 14 (I): HA 3.798 3.798 3.528 0.270 RESID 14 (I): H 7.832 7.832 7.430 0.402 RESID 15 (F): HA 4.359 4.359 4.341 0.018 RESID 15 (F): H 7.691 7.691 7.291 0.400 RESID 16 (L): HA 4.096 4.096 4.261 -0.165 RESID 16 (L): H 8.434 8.434 8.751 -0.317 RESID 17 (L): HA 4.106 4.106 4.087 0.019 RESID 17 (L): H 8.494 8.494 8.447 0.047 RESID 18 (E): HA 3.942 3.942 3.920 0.022 RESID 18 (E): H 8.287 8.287 8.038 0.249 RESID 19 (F): HA 4.227 4.227 4.248 -0.021 RESID 19 (F): H 8.245 8.245 8.005 0.240 RESID 20 (L): HA 4.037 4.037 4.020 0.017 RESID 20 (L): H 8.611 8.611 7.900 0.711 RESID 21 (L): HA 4.114 4.114 3.883 0.231 RESID 21 (L): H 8.567 8.567 8.240 0.327 RESID 22 (D): HA 4.442 4.442 4.313 0.129 RESID 22 (D): H 8.181 8.181 8.004 0.177 RESID 23 (F): HA 4.332 4.332 4.075 0.257 RESID 23 (F): H 8.327 8.327 8.227 0.100 RESID 24 (C): HA 4.295 4.295 4.542 -0.247 RESID 24 (C): H 8.409 8.409 7.899 0.510 RESID 25 (T): HA 4.295 4.295 4.137 0.158 RESID 25 (T): H 7.868 7.868 7.322 0.546 RESID 26 (G): H 7.948 7.948 7.620 0.328 RESID 27 (E): HA 4.244 4.244 4.096 0.148 RESID 27 (E): H 8.036 8.036 8.811 -0.775 RESID 28 (D): HA 4.691 4.691 4.688 0.003 RESID 28 (D): H 8.201 8.201 8.146 0.055 RESID 29 (S): HA 4.477 4.477 4.540 -0.063 RESID 29 (S): H 7.989 7.989 7.794 0.195 RESID 30 (V): HA 4.105 4.105 4.092 0.013 RESID 30 (V): H 7.950 7.950 8.617 -0.667 RESID 31 (D): HA 4.655 4.655 4.316 0.339 RESID 31 (D): H 8.182 8.182 8.385 -0.203 RESID 32 (G): H 8.124 8.124 7.379 0.745 RESID 33 (K): HA 4.347 4.347 3.884 0.463 RESID 33 (K): H 7.891 7.891 8.316 -0.425 RESID 34 (K): HA 4.348 4.348 4.277 0.071 RESID 34 (K): H 8.049 8.049 8.528 -0.479 RESID 35 (R): HA 4.365 4.365 4.588 -0.223 RESID 35 (R): H 8.155 8.155 8.042 0.113 N HA C CA CB H RESID 3 (S): ----- 0.252 ----- ----- ----- -0.053 RESID 4 (G): ----- ----- ----- ----- ----- -0.503 RESID 5 (T): ----- -0.029 ----- ----- ----- 0.009 RESID 6 (K): ----- -0.386 ----- ----- ----- 0.025 RESID 7 (K): ----- 0.114 ----- ----- ----- -0.260 RESID 8 (R): ----- -0.133 ----- ----- ----- -0.565 RESID 9 (A): ----- -0.072 ----- ----- ----- -0.136 RESID 10 (Q): ----- 0.018 ----- ----- ----- -0.305 RESID 11 (R): ----- -0.132 ----- ----- ----- -0.033 RESID 12 (I): ----- -0.437 ----- ----- ----- 0.108 RESID 13 (L): ----- 0.162 ----- ----- ----- -0.545 RESID 14 (I): ----- 0.270 ----- ----- ----- 0.402 RESID 15 (F): ----- 0.018 ----- ----- ----- 0.400 RESID 16 (L): ----- -0.165 ----- ----- ----- -0.317 RESID 17 (L): ----- 0.019 ----- ----- ----- 0.047 RESID 18 (E): ----- 0.022 ----- ----- ----- 0.249 RESID 19 (F): ----- -0.021 ----- ----- ----- 0.240 RESID 20 (L): ----- 0.017 ----- ----- ----- 0.711 RESID 21 (L): ----- 0.231 ----- ----- ----- 0.327 RESID 22 (D): ----- 0.129 ----- ----- ----- 0.177 RESID 23 (F): ----- 0.257 ----- ----- ----- 0.100 RESID 24 (C): ----- -0.247 ----- ----- ----- 0.510 RESID 25 (T): ----- 0.158 ----- ----- ----- 0.546 RESID 26 (G): ----- ----- ----- ----- ----- 0.328 RESID 27 (E): ----- 0.148 ----- ----- ----- -0.775 RESID 28 (D): ----- 0.003 ----- ----- ----- 0.055 RESID 29 (S): ----- -0.063 ----- ----- ----- 0.195 RESID 30 (V): ----- 0.013 ----- ----- ----- -0.667 RESID 31 (D): ----- 0.339 ----- ----- ----- -0.203 RESID 32 (G): ----- ----- ----- ----- ----- 0.745 RESID 33 (K): ----- 0.463 ----- ----- ----- -0.425 RESID 34 (K): ----- 0.071 ----- ----- ----- -0.479 RESID 35 (R): ----- -0.223 ----- ----- ----- 0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 37 Average Difference: -0.006 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 34 Average Difference: -0.013 +/- 0.397 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.794 0.031 RESID 2 (W): H 8.776 8.776 8.427 0.349 RESID 3 (S): HA 4.315 4.315 4.639 -0.324 RESID 3 (S): H 8.174 8.174 8.035 0.139 RESID 4 (G): H 7.499 7.499 8.286 -0.787 RESID 5 (T): HA 4.143 4.143 3.801 0.342 RESID 5 (T): H 7.823 7.823 8.231 -0.408 RESID 6 (K): HA 4.143 4.143 4.021 0.122 RESID 6 (K): H 8.040 8.040 8.548 -0.508 RESID 7 (K): HA 4.179 4.179 3.994 0.185 RESID 7 (K): H 7.897 7.897 8.039 -0.142 RESID 8 (R): HA 4.115 4.115 3.986 0.129 RESID 8 (R): H 7.884 7.884 8.346 -0.462 RESID 9 (A): HA 4.119 4.119 3.982 0.137 RESID 9 (A): H 8.031 8.031 7.998 0.033 RESID 10 (Q): HA 4.043 4.043 4.060 -0.017 RESID 10 (Q): H 8.040 8.040 8.204 -0.164 RESID 11 (R): HA 4.077 4.077 3.857 0.220 RESID 11 (R): H 7.768 7.768 7.584 0.184 RESID 12 (I): HA 3.913 3.913 3.686 0.227 RESID 12 (I): H 7.777 7.777 8.114 -0.337 RESID 13 (L): HA 4.141 4.141 3.980 0.161 RESID 13 (L): H 7.894 7.894 7.556 0.338 RESID 14 (I): HA 3.798 3.798 3.490 0.308 RESID 14 (I): H 7.832 7.832 7.567 0.265 RESID 15 (F): HA 4.359 4.359 4.284 0.075 RESID 15 (F): H 7.691 7.691 7.705 -0.014 RESID 16 (L): HA 4.096 4.096 4.197 -0.101 RESID 16 (L): H 8.434 8.434 8.612 -0.178 RESID 17 (L): HA 4.106 4.106 4.130 -0.024 RESID 17 (L): H 8.494 8.494 8.131 0.363 RESID 18 (E): HA 3.942 3.942 3.944 -0.002 RESID 18 (E): H 8.287 8.287 8.621 -0.334 RESID 19 (F): HA 4.227 4.227 4.228 -0.001 RESID 19 (F): H 8.245 8.245 8.637 -0.392 RESID 20 (L): HA 4.037 4.037 4.169 -0.132 RESID 20 (L): H 8.611 8.611 7.748 0.863 RESID 21 (L): HA 4.114 4.114 3.937 0.177 RESID 21 (L): H 8.567 8.567 8.346 0.221 RESID 22 (D): HA 4.442 4.442 4.364 0.078 RESID 22 (D): H 8.181 8.181 8.174 0.007 RESID 23 (F): HA 4.332 4.332 4.139 0.193 RESID 23 (F): H 8.327 8.327 7.838 0.489 RESID 24 (C): HA 4.295 4.295 4.625 -0.330 RESID 24 (C): H 8.409 8.409 8.138 0.271 RESID 25 (T): HA 4.295 4.295 4.244 0.051 RESID 25 (T): H 7.868 7.868 7.293 0.575 RESID 26 (G): H 7.948 7.948 7.535 0.413 RESID 27 (E): HA 4.244 4.244 4.104 0.140 RESID 27 (E): H 8.036 8.036 8.725 -0.689 RESID 28 (D): HA 4.691 4.691 4.793 -0.102 RESID 28 (D): H 8.201 8.201 8.080 0.121 RESID 29 (S): HA 4.477 4.477 4.417 0.060 RESID 29 (S): H 7.989 7.989 8.310 -0.321 RESID 30 (V): HA 4.105 4.105 4.225 -0.120 RESID 30 (V): H 7.950 7.950 8.180 -0.230 RESID 31 (D): HA 4.655 4.655 4.732 -0.077 RESID 31 (D): H 8.182 8.182 7.856 0.326 RESID 32 (G): H 8.124 8.124 8.262 -0.138 RESID 33 (K): HA 4.347 4.347 4.447 -0.100 RESID 33 (K): H 7.891 7.891 7.876 0.015 RESID 34 (K): HA 4.348 4.348 4.461 -0.113 RESID 34 (K): H 8.049 8.049 8.238 -0.189 RESID 35 (R): HA 4.365 4.365 4.089 0.276 RESID 35 (R): H 8.155 8.155 8.585 -0.430 N HA C CA CB H RESID 3 (S): ----- -0.324 ----- ----- ----- 0.139 RESID 4 (G): ----- ----- ----- ----- ----- -0.787 RESID 5 (T): ----- 0.342 ----- ----- ----- -0.408 RESID 6 (K): ----- 0.122 ----- ----- ----- -0.508 RESID 7 (K): ----- 0.185 ----- ----- ----- -0.142 RESID 8 (R): ----- 0.129 ----- ----- ----- -0.462 RESID 9 (A): ----- 0.137 ----- ----- ----- 0.033 RESID 10 (Q): ----- -0.017 ----- ----- ----- -0.164 RESID 11 (R): ----- 0.220 ----- ----- ----- 0.184 RESID 12 (I): ----- 0.227 ----- ----- ----- -0.337 RESID 13 (L): ----- 0.161 ----- ----- ----- 0.338 RESID 14 (I): ----- 0.308 ----- ----- ----- 0.265 RESID 15 (F): ----- 0.075 ----- ----- ----- -0.014 RESID 16 (L): ----- -0.101 ----- ----- ----- -0.178 RESID 17 (L): ----- -0.024 ----- ----- ----- 0.363 RESID 18 (E): ----- -0.002 ----- ----- ----- -0.334 RESID 19 (F): ----- -0.001 ----- ----- ----- -0.392 RESID 20 (L): ----- -0.132 ----- ----- ----- 0.863 RESID 21 (L): ----- 0.177 ----- ----- ----- 0.221 RESID 22 (D): ----- 0.078 ----- ----- ----- 0.007 RESID 23 (F): ----- 0.193 ----- ----- ----- 0.489 RESID 24 (C): ----- -0.330 ----- ----- ----- 0.271 RESID 25 (T): ----- 0.051 ----- ----- ----- 0.575 RESID 26 (G): ----- ----- ----- ----- ----- 0.413 RESID 27 (E): ----- 0.140 ----- ----- ----- -0.689 RESID 28 (D): ----- -0.102 ----- ----- ----- 0.121 RESID 29 (S): ----- 0.060 ----- ----- ----- -0.321 RESID 30 (V): ----- -0.120 ----- ----- ----- -0.230 RESID 31 (D): ----- -0.077 ----- ----- ----- 0.326 RESID 32 (G): ----- ----- ----- ----- ----- -0.138 RESID 33 (K): ----- -0.100 ----- ----- ----- 0.015 RESID 34 (K): ----- -0.113 ----- ----- ----- -0.189 RESID 35 (R): ----- 0.276 ----- ----- ----- -0.430 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 37 Average Difference: 0.022 +/- 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: 0.376 ppm Count: 34 Average Difference: 0.022 +/- 0.381 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.946 -0.121 RESID 2 (W): H 8.776 8.776 8.257 0.519 RESID 3 (S): HA 4.315 4.315 4.520 -0.205 RESID 3 (S): H 8.174 8.174 8.306 -0.132 RESID 4 (G): H 7.499 7.499 8.549 -1.050 RESID 5 (T): HA 4.143 4.143 4.067 0.076 RESID 5 (T): H 7.823 7.823 7.782 0.041 RESID 6 (K): HA 4.143 4.143 4.092 0.051 RESID 6 (K): H 8.040 8.040 8.657 -0.617 RESID 7 (K): HA 4.179 4.179 4.042 0.137 RESID 7 (K): H 7.897 7.897 8.087 -0.190 RESID 8 (R): HA 4.115 4.115 4.198 -0.083 RESID 8 (R): H 7.884 7.884 7.936 -0.052 RESID 9 (A): HA 4.119 4.119 4.113 0.006 RESID 9 (A): H 8.031 8.031 7.765 0.266 RESID 10 (Q): HA 4.043 4.043 4.076 -0.033 RESID 10 (Q): H 8.040 8.040 8.501 -0.461 RESID 11 (R): HA 4.077 4.077 4.247 -0.170 RESID 11 (R): H 7.768 7.768 7.775 -0.007 RESID 12 (I): HA 3.913 3.913 4.039 -0.126 RESID 12 (I): H 7.777 7.777 7.247 0.530 RESID 13 (L): HA 4.141 4.141 3.979 0.162 RESID 13 (L): H 7.894 7.894 7.412 0.482 RESID 14 (I): HA 3.798 3.798 3.564 0.234 RESID 14 (I): H 7.832 7.832 7.364 0.468 RESID 15 (F): HA 4.359 4.359 4.275 0.084 RESID 15 (F): H 7.691 7.691 7.429 0.262 RESID 16 (L): HA 4.096 4.096 4.259 -0.163 RESID 16 (L): H 8.434 8.434 8.428 0.006 RESID 17 (L): HA 4.106 4.106 3.984 0.122 RESID 17 (L): H 8.494 8.494 8.599 -0.105 RESID 18 (E): HA 3.942 3.942 3.948 -0.006 RESID 18 (E): H 8.287 8.287 8.280 0.007 RESID 19 (F): HA 4.227 4.227 4.292 -0.065 RESID 19 (F): H 8.245 8.245 7.924 0.321 RESID 20 (L): HA 4.037 4.037 3.966 0.071 RESID 20 (L): H 8.611 8.611 8.580 0.031 RESID 21 (L): HA 4.114 4.114 4.083 0.031 RESID 21 (L): H 8.567 8.567 8.215 0.352 RESID 22 (D): HA 4.442 4.442 4.528 -0.086 RESID 22 (D): H 8.181 8.181 7.357 0.824 RESID 23 (F): HA 4.332 4.332 4.087 0.245 RESID 23 (F): H 8.327 8.327 8.599 -0.272 RESID 24 (C): HA 4.295 4.295 4.450 -0.155 RESID 24 (C): H 8.409 8.409 8.230 0.179 RESID 25 (T): HA 4.295 4.295 4.156 0.139 RESID 25 (T): H 7.868 7.868 7.290 0.578 RESID 26 (G): H 7.948 7.948 7.909 0.039 RESID 27 (E): HA 4.244 4.244 4.058 0.186 RESID 27 (E): H 8.036 8.036 7.886 0.150 RESID 28 (D): HA 4.691 4.691 4.526 0.165 RESID 28 (D): H 8.201 8.201 8.516 -0.315 RESID 29 (S): HA 4.477 4.477 4.667 -0.190 RESID 29 (S): H 7.989 7.989 7.883 0.106 RESID 30 (V): HA 4.105 4.105 3.923 0.182 RESID 30 (V): H 7.950 7.950 8.423 -0.473 RESID 31 (D): HA 4.655 4.655 4.624 0.031 RESID 31 (D): H 8.182 8.182 8.777 -0.595 RESID 32 (G): H 8.124 8.124 8.133 -0.009 RESID 33 (K): HA 4.347 4.347 3.940 0.407 RESID 33 (K): H 7.891 7.891 7.448 0.443 RESID 34 (K): HA 4.348 4.348 3.915 0.433 RESID 34 (K): H 8.049 8.049 8.525 -0.476 RESID 35 (R): HA 4.365 4.365 4.355 0.010 RESID 35 (R): H 8.155 8.155 8.095 0.060 N HA C CA CB H RESID 3 (S): ----- -0.205 ----- ----- ----- -0.132 RESID 4 (G): ----- ----- ----- ----- ----- -1.050 RESID 5 (T): ----- 0.076 ----- ----- ----- 0.041 RESID 6 (K): ----- 0.051 ----- ----- ----- -0.617 RESID 7 (K): ----- 0.137 ----- ----- ----- -0.190 RESID 8 (R): ----- -0.083 ----- ----- ----- -0.052 RESID 9 (A): ----- 0.006 ----- ----- ----- 0.266 RESID 10 (Q): ----- -0.033 ----- ----- ----- -0.461 RESID 11 (R): ----- -0.170 ----- ----- ----- -0.007 RESID 12 (I): ----- -0.126 ----- ----- ----- 0.530 RESID 13 (L): ----- 0.162 ----- ----- ----- 0.482 RESID 14 (I): ----- 0.234 ----- ----- ----- 0.468 RESID 15 (F): ----- 0.084 ----- ----- ----- 0.262 RESID 16 (L): ----- -0.163 ----- ----- ----- 0.006 RESID 17 (L): ----- 0.122 ----- ----- ----- -0.105 RESID 18 (E): ----- -0.006 ----- ----- ----- 0.007 RESID 19 (F): ----- -0.065 ----- ----- ----- 0.321 RESID 20 (L): ----- 0.071 ----- ----- ----- 0.031 RESID 21 (L): ----- 0.031 ----- ----- ----- 0.352 RESID 22 (D): ----- -0.086 ----- ----- ----- 0.824 RESID 23 (F): ----- 0.245 ----- ----- ----- -0.272 RESID 24 (C): ----- -0.155 ----- ----- ----- 0.179 RESID 25 (T): ----- 0.139 ----- ----- ----- 0.578 RESID 26 (G): ----- ----- ----- ----- ----- 0.039 RESID 27 (E): ----- 0.186 ----- ----- ----- 0.150 RESID 28 (D): ----- 0.165 ----- ----- ----- -0.315 RESID 29 (S): ----- -0.190 ----- ----- ----- 0.106 RESID 30 (V): ----- 0.182 ----- ----- ----- -0.473 RESID 31 (D): ----- 0.031 ----- ----- ----- -0.595 RESID 32 (G): ----- ----- ----- ----- ----- -0.009 RESID 33 (K): ----- 0.407 ----- ----- ----- 0.443 RESID 34 (K): ----- 0.433 ----- ----- ----- -0.476 RESID 35 (R): ----- 0.010 ----- ----- ----- 0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 37 Average Difference: -0.018 +/- 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: 0.398 ppm Count: 34 Average Difference: -0.027 +/- 0.403 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.471 0.354 RESID 2 (W): H 8.776 8.776 8.693 0.083 RESID 3 (S): HA 4.315 4.315 4.635 -0.320 RESID 3 (S): H 8.174 8.174 7.697 0.477 RESID 4 (G): H 7.499 7.499 8.599 -1.100 RESID 5 (T): HA 4.143 4.143 4.430 -0.287 RESID 5 (T): H 7.823 7.823 7.726 0.097 RESID 6 (K): HA 4.143 4.143 4.391 -0.248 RESID 6 (K): H 8.040 8.040 8.392 -0.352 RESID 7 (K): HA 4.179 4.179 4.134 0.045 RESID 7 (K): H 7.897 7.897 8.263 -0.366 RESID 8 (R): HA 4.115 4.115 4.295 -0.180 RESID 8 (R): H 7.884 7.884 7.696 0.188 RESID 9 (A): HA 4.119 4.119 4.239 -0.120 RESID 9 (A): H 8.031 8.031 7.701 0.330 RESID 10 (Q): HA 4.043 4.043 3.942 0.101 RESID 10 (Q): H 8.040 8.040 7.844 0.196 RESID 11 (R): HA 4.077 4.077 3.910 0.167 RESID 11 (R): H 7.768 7.768 7.835 -0.067 RESID 12 (I): HA 3.913 3.913 3.551 0.362 RESID 12 (I): H 7.777 7.777 7.295 0.482 RESID 13 (L): HA 4.141 4.141 3.977 0.164 RESID 13 (L): H 7.894 7.894 7.358 0.536 RESID 14 (I): HA 3.798 3.798 3.497 0.301 RESID 14 (I): H 7.832 7.832 7.228 0.604 RESID 15 (F): HA 4.359 4.359 4.243 0.116 RESID 15 (F): H 7.691 7.691 7.115 0.576 RESID 16 (L): HA 4.096 4.096 3.998 0.098 RESID 16 (L): H 8.434 8.434 8.662 -0.228 RESID 17 (L): HA 4.106 4.106 3.928 0.178 RESID 17 (L): H 8.494 8.494 8.577 -0.083 RESID 18 (E): HA 3.942 3.942 3.968 -0.026 RESID 18 (E): H 8.287 8.287 8.355 -0.068 RESID 19 (F): HA 4.227 4.227 4.299 -0.072 RESID 19 (F): H 8.245 8.245 8.328 -0.083 RESID 20 (L): HA 4.037 4.037 3.971 0.066 RESID 20 (L): H 8.611 8.611 8.872 -0.261 RESID 21 (L): HA 4.114 4.114 3.834 0.280 RESID 21 (L): H 8.567 8.567 8.557 0.010 RESID 22 (D): HA 4.442 4.442 4.322 0.120 RESID 22 (D): H 8.181 8.181 7.664 0.517 RESID 23 (F): HA 4.332 4.332 4.210 0.122 RESID 23 (F): H 8.327 8.327 8.328 -0.001 RESID 24 (C): HA 4.295 4.295 4.165 0.130 RESID 24 (C): H 8.409 8.409 8.271 0.138 RESID 25 (T): HA 4.295 4.295 4.060 0.235 RESID 25 (T): H 7.868 7.868 7.470 0.398 RESID 26 (G): H 7.948 7.948 7.133 0.815 RESID 27 (E): HA 4.244 4.244 4.226 0.018 RESID 27 (E): H 8.036 8.036 8.580 -0.544 RESID 28 (D): HA 4.691 4.691 4.609 0.082 RESID 28 (D): H 8.201 8.201 8.131 0.070 RESID 29 (S): HA 4.477 4.477 4.236 0.241 RESID 29 (S): H 7.989 7.989 7.804 0.185 RESID 30 (V): HA 4.105 4.105 4.216 -0.111 RESID 30 (V): H 7.950 7.950 8.521 -0.571 RESID 31 (D): HA 4.655 4.655 4.669 -0.014 RESID 31 (D): H 8.182 8.182 7.525 0.657 RESID 32 (G): H 8.124 8.124 7.979 0.145 RESID 33 (K): HA 4.347 4.347 4.401 -0.054 RESID 33 (K): H 7.891 7.891 8.600 -0.709 RESID 34 (K): HA 4.348 4.348 4.245 0.103 RESID 34 (K): H 8.049 8.049 8.100 -0.051 RESID 35 (R): HA 4.365 4.365 3.948 0.417 RESID 35 (R): H 8.155 8.155 8.917 -0.762 N HA C CA CB H RESID 3 (S): ----- -0.320 ----- ----- ----- 0.477 RESID 4 (G): ----- ----- ----- ----- ----- -1.100 RESID 5 (T): ----- -0.287 ----- ----- ----- 0.097 RESID 6 (K): ----- -0.248 ----- ----- ----- -0.352 RESID 7 (K): ----- 0.045 ----- ----- ----- -0.366 RESID 8 (R): ----- -0.180 ----- ----- ----- 0.188 RESID 9 (A): ----- -0.120 ----- ----- ----- 0.330 RESID 10 (Q): ----- 0.101 ----- ----- ----- 0.196 RESID 11 (R): ----- 0.167 ----- ----- ----- -0.067 RESID 12 (I): ----- 0.362 ----- ----- ----- 0.482 RESID 13 (L): ----- 0.164 ----- ----- ----- 0.536 RESID 14 (I): ----- 0.301 ----- ----- ----- 0.604 RESID 15 (F): ----- 0.116 ----- ----- ----- 0.576 RESID 16 (L): ----- 0.098 ----- ----- ----- -0.228 RESID 17 (L): ----- 0.178 ----- ----- ----- -0.083 RESID 18 (E): ----- -0.026 ----- ----- ----- -0.068 RESID 19 (F): ----- -0.072 ----- ----- ----- -0.083 RESID 20 (L): ----- 0.066 ----- ----- ----- -0.261 RESID 21 (L): ----- 0.280 ----- ----- ----- 0.010 RESID 22 (D): ----- 0.120 ----- ----- ----- 0.517 RESID 23 (F): ----- 0.122 ----- ----- ----- -0.001 RESID 24 (C): ----- 0.130 ----- ----- ----- 0.138 RESID 25 (T): ----- 0.235 ----- ----- ----- 0.398 RESID 26 (G): ----- ----- ----- ----- ----- 0.815 RESID 27 (E): ----- 0.018 ----- ----- ----- -0.544 RESID 28 (D): ----- 0.082 ----- ----- ----- 0.070 RESID 29 (S): ----- 0.241 ----- ----- ----- 0.185 RESID 30 (V): ----- -0.111 ----- ----- ----- -0.571 RESID 31 (D): ----- -0.014 ----- ----- ----- 0.657 RESID 32 (G): ----- ----- ----- ----- ----- 0.145 RESID 33 (K): ----- -0.054 ----- ----- ----- -0.709 RESID 34 (K): ----- 0.103 ----- ----- ----- -0.051 RESID 35 (R): ----- 0.417 ----- ----- ----- -0.762 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 37 Average Difference: -0.089 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 34 Average Difference: -0.037 +/- 0.444 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.818 0.007 RESID 2 (W): H 8.776 8.776 7.980 0.796 RESID 3 (S): HA 4.315 4.315 4.257 0.058 RESID 3 (S): H 8.174 8.174 8.648 -0.474 RESID 4 (G): H 7.499 7.499 8.094 -0.595 RESID 5 (T): HA 4.143 4.143 4.154 -0.011 RESID 5 (T): H 7.823 7.823 7.739 0.084 RESID 6 (K): HA 4.143 4.143 4.304 -0.161 RESID 6 (K): H 8.040 8.040 8.348 -0.308 RESID 7 (K): HA 4.179 4.179 4.423 -0.244 RESID 7 (K): H 7.897 7.897 7.992 -0.095 RESID 8 (R): HA 4.115 4.115 4.031 0.084 RESID 8 (R): H 7.884 7.884 7.422 0.462 RESID 9 (A): HA 4.119 4.119 4.194 -0.075 RESID 9 (A): H 8.031 8.031 8.412 -0.381 RESID 10 (Q): HA 4.043 4.043 3.986 0.057 RESID 10 (Q): H 8.040 8.040 8.386 -0.346 RESID 11 (R): HA 4.077 4.077 3.813 0.264 RESID 11 (R): H 7.768 7.768 7.987 -0.219 RESID 12 (I): HA 3.913 3.913 3.874 0.039 RESID 12 (I): H 7.777 7.777 7.053 0.724 RESID 13 (L): HA 4.141 4.141 3.958 0.183 RESID 13 (L): H 7.894 7.894 7.842 0.052 RESID 14 (I): HA 3.798 3.798 3.624 0.174 RESID 14 (I): H 7.832 7.832 8.035 -0.203 RESID 15 (F): HA 4.359 4.359 4.807 -0.448 RESID 15 (F): H 7.691 7.691 7.237 0.454 RESID 16 (L): HA 4.096 4.096 4.024 0.072 RESID 16 (L): H 8.434 8.434 8.631 -0.197 RESID 17 (L): HA 4.106 4.106 3.881 0.225 RESID 17 (L): H 8.494 8.494 8.699 -0.205 RESID 18 (E): HA 3.942 3.942 4.018 -0.076 RESID 18 (E): H 8.287 8.287 8.518 -0.231 RESID 19 (F): HA 4.227 4.227 4.373 -0.146 RESID 19 (F): H 8.245 8.245 7.423 0.822 RESID 20 (L): HA 4.037 4.037 3.941 0.096 RESID 20 (L): H 8.611 8.611 8.790 -0.179 RESID 21 (L): HA 4.114 4.114 4.134 -0.020 RESID 21 (L): H 8.567 8.567 8.190 0.377 RESID 22 (D): HA 4.442 4.442 4.417 0.025 RESID 22 (D): H 8.181 8.181 7.583 0.598 RESID 23 (F): HA 4.332 4.332 4.008 0.324 RESID 23 (F): H 8.327 8.327 8.419 -0.092 RESID 24 (C): HA 4.295 4.295 4.181 0.114 RESID 24 (C): H 8.409 8.409 7.952 0.457 RESID 25 (T): HA 4.295 4.295 4.390 -0.095 RESID 25 (T): H 7.868 7.868 8.147 -0.279 RESID 26 (G): H 7.948 7.948 7.444 0.504 RESID 27 (E): HA 4.244 4.244 4.315 -0.071 RESID 27 (E): H 8.036 8.036 9.480 -1.444 RESID 28 (D): HA 4.691 4.691 4.824 -0.133 RESID 28 (D): H 8.201 8.201 8.024 0.177 RESID 29 (S): HA 4.477 4.477 4.269 0.208 RESID 29 (S): H 7.989 7.989 8.006 -0.017 RESID 30 (V): HA 4.105 4.105 4.356 -0.251 RESID 30 (V): H 7.950 7.950 8.511 -0.561 RESID 31 (D): HA 4.655 4.655 4.559 0.096 RESID 31 (D): H 8.182 8.182 8.475 -0.293 RESID 32 (G): H 8.124 8.124 8.312 -0.188 RESID 33 (K): HA 4.347 4.347 3.844 0.503 RESID 33 (K): H 7.891 7.891 7.593 0.298 RESID 34 (K): HA 4.348 4.348 4.399 -0.051 RESID 34 (K): H 8.049 8.049 8.536 -0.487 RESID 35 (R): HA 4.365 4.365 4.283 0.082 RESID 35 (R): H 8.155 8.155 8.137 0.018 N HA C CA CB H RESID 3 (S): ----- 0.058 ----- ----- ----- -0.474 RESID 4 (G): ----- ----- ----- ----- ----- -0.595 RESID 5 (T): ----- -0.011 ----- ----- ----- 0.084 RESID 6 (K): ----- -0.161 ----- ----- ----- -0.308 RESID 7 (K): ----- -0.244 ----- ----- ----- -0.095 RESID 8 (R): ----- 0.084 ----- ----- ----- 0.462 RESID 9 (A): ----- -0.075 ----- ----- ----- -0.381 RESID 10 (Q): ----- 0.057 ----- ----- ----- -0.346 RESID 11 (R): ----- 0.264 ----- ----- ----- -0.219 RESID 12 (I): ----- 0.039 ----- ----- ----- 0.724 RESID 13 (L): ----- 0.183 ----- ----- ----- 0.052 RESID 14 (I): ----- 0.174 ----- ----- ----- -0.203 RESID 15 (F): ----- -0.448 ----- ----- ----- 0.454 RESID 16 (L): ----- 0.072 ----- ----- ----- -0.197 RESID 17 (L): ----- 0.225 ----- ----- ----- -0.205 RESID 18 (E): ----- -0.076 ----- ----- ----- -0.231 RESID 19 (F): ----- -0.146 ----- ----- ----- 0.822 RESID 20 (L): ----- 0.096 ----- ----- ----- -0.179 RESID 21 (L): ----- -0.020 ----- ----- ----- 0.377 RESID 22 (D): ----- 0.025 ----- ----- ----- 0.598 RESID 23 (F): ----- 0.324 ----- ----- ----- -0.092 RESID 24 (C): ----- 0.114 ----- ----- ----- 0.457 RESID 25 (T): ----- -0.095 ----- ----- ----- -0.279 RESID 26 (G): ----- ----- ----- ----- ----- 0.504 RESID 27 (E): ----- -0.071 ----- ----- ----- -1.444 RESID 28 (D): ----- -0.133 ----- ----- ----- 0.177 RESID 29 (S): ----- 0.208 ----- ----- ----- -0.017 RESID 30 (V): ----- -0.251 ----- ----- ----- -0.561 RESID 31 (D): ----- 0.096 ----- ----- ----- -0.293 RESID 32 (G): ----- ----- ----- ----- ----- -0.188 RESID 33 (K): ----- 0.503 ----- ----- ----- 0.298 RESID 34 (K): ----- -0.051 ----- ----- ----- -0.487 RESID 35 (R): ----- 0.082 ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 37 Average Difference: -0.004 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 34 Average Difference: 0.029 +/- 0.472 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.825 4.825 4.928 -0.103 RESID 2 (W): H 8.776 8.776 8.194 0.582 RESID 3 (S): HA 4.315 4.315 4.538 -0.223 RESID 3 (S): H 8.174 8.174 8.240 -0.066 RESID 4 (G): H 7.499 7.499 7.709 -0.210 RESID 5 (T): HA 4.143 4.143 3.820 0.323 RESID 5 (T): H 7.823 7.823 8.054 -0.231 RESID 6 (K): HA 4.143 4.143 4.033 0.110 RESID 6 (K): H 8.040 8.040 8.466 -0.426 RESID 7 (K): HA 4.179 4.179 3.992 0.187 RESID 7 (K): H 7.897 7.897 8.057 -0.160 RESID 8 (R): HA 4.115 4.115 4.069 0.046 RESID 8 (R): H 7.884 7.884 8.357 -0.473 RESID 9 (A): HA 4.119 4.119 4.123 -0.004 RESID 9 (A): H 8.031 8.031 7.838 0.193 RESID 10 (Q): HA 4.043 4.043 4.028 0.015 RESID 10 (Q): H 8.040 8.040 8.491 -0.451 RESID 11 (R): HA 4.077 4.077 4.148 -0.071 RESID 11 (R): H 7.768 7.768 8.065 -0.297 RESID 12 (I): HA 3.913 3.913 3.972 -0.059 RESID 12 (I): H 7.777 7.777 7.638 0.139 RESID 13 (L): HA 4.141 4.141 3.950 0.191 RESID 13 (L): H 7.894 7.894 7.561 0.333 RESID 14 (I): HA 3.798 3.798 3.614 0.184 RESID 14 (I): H 7.832 7.832 7.404 0.428 RESID 15 (F): HA 4.359 4.359 4.335 0.024 RESID 15 (F): H 7.691 7.691 7.272 0.419 RESID 16 (L): HA 4.096 4.096 4.238 -0.142 RESID 16 (L): H 8.434 8.434 8.686 -0.252 RESID 17 (L): HA 4.106 4.106 4.029 0.077 RESID 17 (L): H 8.494 8.494 8.359 0.135 RESID 18 (E): HA 3.942 3.942 3.944 -0.002 RESID 18 (E): H 8.287 8.287 8.078 0.209 RESID 19 (F): HA 4.227 4.227 4.276 -0.049 RESID 19 (F): H 8.245 8.245 8.249 -0.004 RESID 20 (L): HA 4.037 4.037 3.844 0.193 RESID 20 (L): H 8.611 8.611 7.948 0.663 RESID 21 (L): HA 4.114 4.114 3.922 0.192 RESID 21 (L): H 8.567 8.567 8.006 0.561 RESID 22 (D): HA 4.442 4.442 4.312 0.130 RESID 22 (D): H 8.181 8.181 7.886 0.295 RESID 23 (F): HA 4.332 4.332 3.956 0.376 RESID 23 (F): H 8.327 8.327 8.444 -0.117 RESID 24 (C): HA 4.295 4.295 4.234 0.061 RESID 24 (C): H 8.409 8.409 7.728 0.681 RESID 25 (T): HA 4.295 4.295 4.279 0.016 RESID 25 (T): H 7.868 7.868 8.177 -0.309 RESID 26 (G): H 7.948 7.948 7.547 0.401 RESID 27 (E): HA 4.244 4.244 4.095 0.149 RESID 27 (E): H 8.036 8.036 8.684 -0.648 RESID 28 (D): HA 4.691 4.691 4.624 0.067 RESID 28 (D): H 8.201 8.201 8.504 -0.303 RESID 29 (S): HA 4.477 4.477 4.830 -0.353 RESID 29 (S): H 7.989 7.989 7.797 0.192 RESID 30 (V): HA 4.105 4.105 4.166 -0.061 RESID 30 (V): H 7.950 7.950 8.362 -0.412 RESID 31 (D): HA 4.655 4.655 4.507 0.148 RESID 31 (D): H 8.182 8.182 7.944 0.238 RESID 32 (G): H 8.124 8.124 8.017 0.107 RESID 33 (K): HA 4.347 4.347 4.421 -0.074 RESID 33 (K): H 7.891 7.891 8.066 -0.175 RESID 34 (K): HA 4.348 4.348 4.313 0.035 RESID 34 (K): H 8.049 8.049 7.503 0.546 RESID 35 (R): HA 4.365 4.365 4.302 0.063 RESID 35 (R): H 8.155 8.155 8.578 -0.423 N HA C CA CB H RESID 3 (S): ----- -0.223 ----- ----- ----- -0.066 RESID 4 (G): ----- ----- ----- ----- ----- -0.210 RESID 5 (T): ----- 0.323 ----- ----- ----- -0.231 RESID 6 (K): ----- 0.110 ----- ----- ----- -0.426 RESID 7 (K): ----- 0.187 ----- ----- ----- -0.160 RESID 8 (R): ----- 0.046 ----- ----- ----- -0.473 RESID 9 (A): ----- -0.004 ----- ----- ----- 0.193 RESID 10 (Q): ----- 0.015 ----- ----- ----- -0.451 RESID 11 (R): ----- -0.071 ----- ----- ----- -0.297 RESID 12 (I): ----- -0.059 ----- ----- ----- 0.139 RESID 13 (L): ----- 0.191 ----- ----- ----- 0.333 RESID 14 (I): ----- 0.184 ----- ----- ----- 0.428 RESID 15 (F): ----- 0.024 ----- ----- ----- 0.419 RESID 16 (L): ----- -0.142 ----- ----- ----- -0.252 RESID 17 (L): ----- 0.077 ----- ----- ----- 0.135 RESID 18 (E): ----- -0.002 ----- ----- ----- 0.209 RESID 19 (F): ----- -0.049 ----- ----- ----- -0.004 RESID 20 (L): ----- 0.193 ----- ----- ----- 0.663 RESID 21 (L): ----- 0.192 ----- ----- ----- 0.561 RESID 22 (D): ----- 0.130 ----- ----- ----- 0.295 RESID 23 (F): ----- 0.376 ----- ----- ----- -0.117 RESID 24 (C): ----- 0.061 ----- ----- ----- 0.681 RESID 25 (T): ----- 0.016 ----- ----- ----- -0.309 RESID 26 (G): ----- ----- ----- ----- ----- 0.401 RESID 27 (E): ----- 0.149 ----- ----- ----- -0.648 RESID 28 (D): ----- 0.067 ----- ----- ----- -0.303 RESID 29 (S): ----- -0.353 ----- ----- ----- 0.192 RESID 30 (V): ----- -0.061 ----- ----- ----- -0.412 RESID 31 (D): ----- 0.148 ----- ----- ----- 0.238 RESID 32 (G): ----- ----- ----- ----- ----- 0.107 RESID 33 (K): ----- -0.074 ----- ----- ----- -0.175 RESID 34 (K): ----- 0.035 ----- ----- ----- 0.546 RESID 35 (R): ----- 0.063 ----- ----- ----- -0.423 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 37 Average Difference: -0.028 +/- 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: 0.371 ppm Count: 34 Average Difference: -0.034 +/- 0.375 ppm