For BMRB entry 25130: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.617 -0.189 RESID 142 (S): H 8.489 8.489 8.460 0.029 RESID 143 (G): H 8.560 8.560 8.206 0.354 RESID 144 (E): HA 4.186 4.186 4.558 -0.372 RESID 144 (E): H 8.259 8.259 8.444 -0.185 RESID 145 (D): HA 4.511 4.511 4.780 -0.269 RESID 145 (D): H 8.303 8.303 8.277 0.026 RESID 146 (E): HA 4.151 4.151 4.441 -0.290 RESID 146 (E): H 8.074 8.074 8.807 -0.734 RESID 147 (Q): HA 4.386 4.386 4.659 -0.273 RESID 147 (Q): H 8.311 8.311 8.665 -0.354 RESID 148 (F): HA 4.656 4.656 4.933 -0.277 RESID 148 (F): H 8.111 8.111 8.633 -0.522 RESID 149 (L): HA 4.229 4.229 4.462 -0.233 RESID 149 (L): H 8.294 8.294 7.726 0.568 RESID 151 (F): HA 4.587 4.587 4.706 -0.119 RESID 152 (G): H 8.809 8.809 8.655 0.154 RESID 153 (S): HA 4.358 4.358 4.353 0.005 RESID 153 (S): H 8.365 8.365 7.987 0.378 RESID 154 (D): HA 4.531 4.531 4.667 -0.136 RESID 154 (D): H 8.516 8.516 8.451 0.065 RESID 155 (E): HA 4.140 4.140 4.269 -0.129 RESID 155 (E): H 8.130 8.130 8.334 -0.204 RESID 156 (E): HA 4.154 4.154 4.520 -0.366 RESID 156 (E): H 8.177 8.177 8.358 -0.181 RESID 157 (V): HA 3.957 3.957 4.634 -0.677 RESID 157 (V): H 8.106 8.106 8.232 -0.126 RESID 158 (R): HA 4.329 4.329 4.609 -0.280 RESID 158 (R): H 8.251 8.251 8.216 0.035 RESID 159 (V): HA 4.027 4.027 4.447 -0.420 RESID 159 (V): H 8.171 8.171 8.420 -0.249 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.354 RESID 144 (E): ----- -0.372 ----- ----- ----- -0.185 RESID 145 (D): ----- -0.269 ----- ----- ----- 0.026 RESID 146 (E): ----- -0.290 ----- ----- ----- -0.734 RESID 147 (Q): ----- -0.273 ----- ----- ----- -0.354 RESID 148 (F): ----- -0.277 ----- ----- ----- -0.522 RESID 149 (L): ----- -0.233 ----- ----- ----- 0.568 RESID 151 (F): ----- -0.119 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.154 RESID 153 (S): ----- 0.005 ----- ----- ----- 0.378 RESID 154 (D): ----- -0.136 ----- ----- ----- 0.065 RESID 155 (E): ----- -0.129 ----- ----- ----- -0.204 RESID 156 (E): ----- -0.366 ----- ----- ----- -0.181 RESID 157 (V): ----- -0.677 ----- ----- ----- -0.126 RESID 158 (R): ----- -0.280 ----- ----- ----- 0.035 RESID 159 (V): ----- -0.420 ----- ----- ----- -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 19 Average Difference: 0.181 +/- 0.234 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: 0.330 ppm Count: 16 Average Difference: 0.059 +/- 0.335 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.604 -0.176 RESID 142 (S): H 8.489 8.489 7.911 0.578 RESID 143 (G): H 8.560 8.560 8.285 0.275 RESID 144 (E): HA 4.186 4.186 4.086 0.100 RESID 144 (E): H 8.259 8.259 8.163 0.096 RESID 145 (D): HA 4.511 4.511 4.642 -0.131 RESID 145 (D): H 8.303 8.303 8.399 -0.096 RESID 146 (E): HA 4.151 4.151 4.412 -0.261 RESID 146 (E): H 8.074 8.074 8.580 -0.506 RESID 147 (Q): HA 4.386 4.386 4.439 -0.053 RESID 147 (Q): H 8.311 8.311 7.916 0.395 RESID 148 (F): HA 4.656 4.656 4.076 0.580 RESID 148 (F): H 8.111 8.111 8.006 0.105 RESID 149 (L): HA 4.229 4.229 4.474 -0.245 RESID 149 (L): H 8.294 8.294 7.963 0.331 RESID 151 (F): HA 4.587 4.587 4.206 0.381 RESID 152 (G): H 8.809 8.809 7.835 0.974 RESID 153 (S): HA 4.358 4.358 4.442 -0.084 RESID 153 (S): H 8.365 8.365 8.399 -0.034 RESID 154 (D): HA 4.531 4.531 4.689 -0.158 RESID 154 (D): H 8.516 8.516 8.582 -0.066 RESID 155 (E): HA 4.140 4.140 4.367 -0.227 RESID 155 (E): H 8.130 8.130 8.155 -0.025 RESID 156 (E): HA 4.154 4.154 4.181 -0.027 RESID 156 (E): H 8.177 8.177 7.762 0.415 RESID 157 (V): HA 3.957 3.957 4.074 -0.117 RESID 157 (V): H 8.106 8.106 7.405 0.701 RESID 158 (R): HA 4.329 4.329 4.548 -0.219 RESID 158 (R): H 8.251 8.251 7.466 0.785 RESID 159 (V): HA 4.027 4.027 3.725 0.302 RESID 159 (V): H 8.171 8.171 8.408 -0.237 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.275 RESID 144 (E): ----- 0.100 ----- ----- ----- 0.096 RESID 145 (D): ----- -0.131 ----- ----- ----- -0.096 RESID 146 (E): ----- -0.261 ----- ----- ----- -0.506 RESID 147 (Q): ----- -0.053 ----- ----- ----- 0.395 RESID 148 (F): ----- 0.580 ----- ----- ----- 0.105 RESID 149 (L): ----- -0.245 ----- ----- ----- 0.331 RESID 151 (F): ----- 0.381 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.974 RESID 153 (S): ----- -0.084 ----- ----- ----- -0.034 RESID 154 (D): ----- -0.158 ----- ----- ----- -0.066 RESID 155 (E): ----- -0.227 ----- ----- ----- -0.025 RESID 156 (E): ----- -0.027 ----- ----- ----- 0.415 RESID 157 (V): ----- -0.117 ----- ----- ----- 0.701 RESID 158 (R): ----- -0.219 ----- ----- ----- 0.785 RESID 159 (V): ----- 0.302 ----- ----- ----- -0.237 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: 19 Average Difference: 0.028 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 16 Average Difference: -0.231 +/- 0.400 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.636 -0.208 RESID 142 (S): H 8.489 8.489 8.367 0.122 RESID 143 (G): H 8.560 8.560 8.453 0.107 RESID 144 (E): HA 4.186 4.186 4.362 -0.176 RESID 144 (E): H 8.259 8.259 8.377 -0.118 RESID 145 (D): HA 4.511 4.511 4.710 -0.199 RESID 145 (D): H 8.303 8.303 8.059 0.244 RESID 146 (E): HA 4.151 4.151 4.540 -0.389 RESID 146 (E): H 8.074 8.074 8.573 -0.499 RESID 147 (Q): HA 4.386 4.386 4.510 -0.124 RESID 147 (Q): H 8.311 8.311 8.717 -0.406 RESID 148 (F): HA 4.656 4.656 4.154 0.502 RESID 148 (F): H 8.111 8.111 8.398 -0.287 RESID 149 (L): HA 4.229 4.229 4.297 -0.068 RESID 149 (L): H 8.294 8.294 8.124 0.170 RESID 151 (F): HA 4.587 4.587 4.509 0.078 RESID 152 (G): H 8.809 8.809 7.660 1.149 RESID 153 (S): HA 4.358 4.358 4.463 -0.105 RESID 153 (S): H 8.365 8.365 8.327 0.038 RESID 154 (D): HA 4.531 4.531 4.775 -0.244 RESID 154 (D): H 8.516 8.516 8.138 0.378 RESID 155 (E): HA 4.140 4.140 4.562 -0.422 RESID 155 (E): H 8.130 8.130 8.593 -0.463 RESID 156 (E): HA 4.154 4.154 4.440 -0.286 RESID 156 (E): H 8.177 8.177 8.299 -0.122 RESID 157 (V): HA 3.957 3.957 3.917 0.040 RESID 157 (V): H 8.106 8.106 8.365 -0.259 RESID 158 (R): HA 4.329 4.329 4.395 -0.066 RESID 158 (R): H 8.251 8.251 7.940 0.311 RESID 159 (V): HA 4.027 4.027 4.243 -0.216 RESID 159 (V): H 8.171 8.171 8.484 -0.313 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.107 RESID 144 (E): ----- -0.176 ----- ----- ----- -0.118 RESID 145 (D): ----- -0.199 ----- ----- ----- 0.244 RESID 146 (E): ----- -0.389 ----- ----- ----- -0.499 RESID 147 (Q): ----- -0.124 ----- ----- ----- -0.406 RESID 148 (F): ----- 0.502 ----- ----- ----- -0.287 RESID 149 (L): ----- -0.068 ----- ----- ----- 0.170 RESID 151 (F): ----- 0.078 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.149 RESID 153 (S): ----- -0.105 ----- ----- ----- 0.038 RESID 154 (D): ----- -0.244 ----- ----- ----- 0.378 RESID 155 (E): ----- -0.422 ----- ----- ----- -0.463 RESID 156 (E): ----- -0.286 ----- ----- ----- -0.122 RESID 157 (V): ----- 0.040 ----- ----- ----- -0.259 RESID 158 (R): ----- -0.066 ----- ----- ----- 0.311 RESID 159 (V): ----- -0.216 ----- ----- ----- -0.313 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: 19 Average Difference: 0.038 +/- 0.265 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: 0.402 ppm Count: 16 Average Difference: -0.003 +/- 0.415 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.194 0.234 RESID 142 (S): H 8.489 8.489 8.419 0.070 RESID 143 (G): H 8.560 8.560 8.240 0.320 RESID 144 (E): HA 4.186 4.186 4.462 -0.276 RESID 144 (E): H 8.259 8.259 8.654 -0.395 RESID 145 (D): HA 4.511 4.511 4.271 0.240 RESID 145 (D): H 8.303 8.303 8.817 -0.514 RESID 146 (E): HA 4.151 4.151 4.524 -0.373 RESID 146 (E): H 8.074 8.074 8.009 0.065 RESID 147 (Q): HA 4.386 4.386 4.720 -0.334 RESID 147 (Q): H 8.311 8.311 8.677 -0.366 RESID 148 (F): HA 4.656 4.656 5.045 -0.389 RESID 148 (F): H 8.111 8.111 8.664 -0.553 RESID 149 (L): HA 4.229 4.229 4.628 -0.399 RESID 149 (L): H 8.294 8.294 8.526 -0.232 RESID 151 (F): HA 4.587 4.587 4.163 0.424 RESID 152 (G): H 8.809 8.809 6.961 1.848 RESID 153 (S): HA 4.358 4.358 4.527 -0.169 RESID 153 (S): H 8.365 8.365 8.773 -0.408 RESID 154 (D): HA 4.531 4.531 4.316 0.214 RESID 154 (D): H 8.516 8.516 8.512 0.004 RESID 155 (E): HA 4.140 4.140 3.962 0.178 RESID 155 (E): H 8.130 8.130 8.297 -0.167 RESID 156 (E): HA 4.154 4.154 4.367 -0.213 RESID 156 (E): H 8.177 8.177 8.489 -0.312 RESID 157 (V): HA 3.957 3.957 4.030 -0.073 RESID 157 (V): H 8.106 8.106 7.890 0.216 RESID 158 (R): HA 4.329 4.329 4.305 0.024 RESID 158 (R): H 8.251 8.251 8.127 0.124 RESID 159 (V): HA 4.027 4.027 4.299 -0.272 RESID 159 (V): H 8.171 8.171 7.728 0.443 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.320 RESID 144 (E): ----- -0.276 ----- ----- ----- -0.395 RESID 145 (D): ----- 0.240 ----- ----- ----- -0.514 RESID 146 (E): ----- -0.373 ----- ----- ----- 0.065 RESID 147 (Q): ----- -0.334 ----- ----- ----- -0.366 RESID 148 (F): ----- -0.389 ----- ----- ----- -0.553 RESID 149 (L): ----- -0.399 ----- ----- ----- -0.232 RESID 151 (F): ----- 0.424 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.848 RESID 153 (S): ----- -0.169 ----- ----- ----- -0.408 RESID 154 (D): ----- 0.214 ----- ----- ----- 0.004 RESID 155 (E): ----- 0.178 ----- ----- ----- -0.167 RESID 156 (E): ----- -0.213 ----- ----- ----- -0.312 RESID 157 (V): ----- -0.073 ----- ----- ----- 0.216 RESID 158 (R): ----- 0.024 ----- ----- ----- 0.124 RESID 159 (V): ----- -0.272 ----- ----- ----- 0.443 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 19 Average Difference: 0.038 +/- 0.259 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: 0.559 ppm Count: 16 Average Difference: -0.009 +/- 0.577 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.239 0.189 RESID 142 (S): H 8.489 8.489 8.519 -0.030 RESID 143 (G): H 8.560 8.560 7.600 0.960 RESID 144 (E): HA 4.186 4.186 4.096 0.090 RESID 144 (E): H 8.259 8.259 8.237 0.022 RESID 145 (D): HA 4.511 4.511 4.863 -0.352 RESID 145 (D): H 8.303 8.303 7.907 0.396 RESID 146 (E): HA 4.151 4.151 4.546 -0.395 RESID 146 (E): H 8.074 8.074 8.238 -0.164 RESID 147 (Q): HA 4.386 4.386 4.635 -0.249 RESID 147 (Q): H 8.311 8.311 8.740 -0.429 RESID 148 (F): HA 4.656 4.656 4.543 0.113 RESID 148 (F): H 8.111 8.111 8.916 -0.805 RESID 149 (L): HA 4.229 4.229 4.594 -0.365 RESID 149 (L): H 8.294 8.294 7.799 0.495 RESID 151 (F): HA 4.587 4.587 4.857 -0.270 RESID 152 (G): H 8.809 8.809 8.160 0.649 RESID 153 (S): HA 4.358 4.358 4.715 -0.357 RESID 153 (S): H 8.365 8.365 7.961 0.404 RESID 154 (D): HA 4.531 4.531 4.664 -0.133 RESID 154 (D): H 8.516 8.516 8.487 0.029 RESID 155 (E): HA 4.140 4.140 4.146 -0.006 RESID 155 (E): H 8.130 8.130 8.132 -0.002 RESID 156 (E): HA 4.154 4.154 4.232 -0.078 RESID 156 (E): H 8.177 8.177 8.083 0.094 RESID 157 (V): HA 3.957 3.957 4.278 -0.321 RESID 157 (V): H 8.106 8.106 8.330 -0.224 RESID 158 (R): HA 4.329 4.329 4.392 -0.063 RESID 158 (R): H 8.251 8.251 8.629 -0.378 RESID 159 (V): HA 4.027 4.027 4.029 -0.002 RESID 159 (V): H 8.171 8.171 8.635 -0.464 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.960 RESID 144 (E): ----- 0.090 ----- ----- ----- 0.022 RESID 145 (D): ----- -0.352 ----- ----- ----- 0.396 RESID 146 (E): ----- -0.395 ----- ----- ----- -0.164 RESID 147 (Q): ----- -0.249 ----- ----- ----- -0.429 RESID 148 (F): ----- 0.113 ----- ----- ----- -0.805 RESID 149 (L): ----- -0.365 ----- ----- ----- 0.495 RESID 151 (F): ----- -0.270 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.649 RESID 153 (S): ----- -0.357 ----- ----- ----- 0.404 RESID 154 (D): ----- -0.133 ----- ----- ----- 0.029 RESID 155 (E): ----- -0.006 ----- ----- ----- -0.002 RESID 156 (E): ----- -0.078 ----- ----- ----- 0.094 RESID 157 (V): ----- -0.321 ----- ----- ----- -0.224 RESID 158 (R): ----- -0.063 ----- ----- ----- -0.378 RESID 159 (V): ----- -0.002 ----- ----- ----- -0.464 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: 19 Average Difference: 0.122 +/- 0.184 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: 0.446 ppm Count: 16 Average Difference: -0.034 +/- 0.459 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.607 -0.179 RESID 142 (S): H 8.489 8.489 8.496 -0.007 RESID 143 (G): H 8.560 8.560 8.153 0.407 RESID 144 (E): HA 4.186 4.186 4.561 -0.375 RESID 144 (E): H 8.259 8.259 7.864 0.395 RESID 145 (D): HA 4.511 4.511 4.633 -0.122 RESID 145 (D): H 8.303 8.303 8.845 -0.542 RESID 146 (E): HA 4.151 4.151 3.850 0.301 RESID 146 (E): H 8.074 8.074 7.954 0.120 RESID 147 (Q): HA 4.386 4.386 4.313 0.073 RESID 147 (Q): H 8.311 8.311 7.828 0.483 RESID 148 (F): HA 4.656 4.656 4.592 0.064 RESID 148 (F): H 8.111 8.111 8.755 -0.644 RESID 149 (L): HA 4.229 4.229 3.939 0.290 RESID 149 (L): H 8.294 8.294 8.200 0.094 RESID 151 (F): HA 4.587 4.587 4.391 0.196 RESID 152 (G): H 8.809 8.809 8.019 0.790 RESID 153 (S): HA 4.358 4.358 4.240 0.118 RESID 153 (S): H 8.365 8.365 8.408 -0.043 RESID 154 (D): HA 4.531 4.531 4.564 -0.033 RESID 154 (D): H 8.516 8.516 8.449 0.067 RESID 155 (E): HA 4.140 4.140 4.300 -0.160 RESID 155 (E): H 8.130 8.130 7.746 0.384 RESID 156 (E): HA 4.154 4.154 4.521 -0.367 RESID 156 (E): H 8.177 8.177 8.444 -0.267 RESID 157 (V): HA 3.957 3.957 4.071 -0.114 RESID 157 (V): H 8.106 8.106 8.366 -0.260 RESID 158 (R): HA 4.329 4.329 4.127 0.202 RESID 158 (R): H 8.251 8.251 8.029 0.222 RESID 159 (V): HA 4.027 4.027 3.913 0.114 RESID 159 (V): H 8.171 8.171 7.979 0.192 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.407 RESID 144 (E): ----- -0.375 ----- ----- ----- 0.395 RESID 145 (D): ----- -0.122 ----- ----- ----- -0.542 RESID 146 (E): ----- 0.301 ----- ----- ----- 0.120 RESID 147 (Q): ----- 0.073 ----- ----- ----- 0.483 RESID 148 (F): ----- 0.064 ----- ----- ----- -0.644 RESID 149 (L): ----- 0.290 ----- ----- ----- 0.094 RESID 151 (F): ----- 0.196 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.790 RESID 153 (S): ----- 0.118 ----- ----- ----- -0.043 RESID 154 (D): ----- -0.033 ----- ----- ----- 0.067 RESID 155 (E): ----- -0.160 ----- ----- ----- 0.384 RESID 156 (E): ----- -0.367 ----- ----- ----- -0.267 RESID 157 (V): ----- -0.114 ----- ----- ----- -0.260 RESID 158 (R): ----- 0.202 ----- ----- ----- 0.222 RESID 159 (V): ----- 0.114 ----- ----- ----- 0.192 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 19 Average Difference: -0.041 +/- 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: 0.378 ppm Count: 16 Average Difference: -0.087 +/- 0.380 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.266 0.162 RESID 142 (S): H 8.489 8.489 8.057 0.432 RESID 143 (G): H 8.560 8.560 8.441 0.119 RESID 144 (E): HA 4.186 4.186 3.935 0.251 RESID 144 (E): H 8.259 8.259 8.129 0.130 RESID 145 (D): HA 4.511 4.511 4.536 -0.025 RESID 145 (D): H 8.303 8.303 8.444 -0.141 RESID 146 (E): HA 4.151 4.151 4.444 -0.293 RESID 146 (E): H 8.074 8.074 7.622 0.452 RESID 147 (Q): HA 4.386 4.386 4.498 -0.112 RESID 147 (Q): H 8.311 8.311 8.542 -0.231 RESID 148 (F): HA 4.656 4.656 4.437 0.219 RESID 148 (F): H 8.111 8.111 8.926 -0.815 RESID 149 (L): HA 4.229 4.229 4.319 -0.090 RESID 149 (L): H 8.294 8.294 8.263 0.031 RESID 151 (F): HA 4.587 4.587 4.669 -0.082 RESID 152 (G): H 8.809 8.809 8.333 0.476 RESID 153 (S): HA 4.358 4.358 4.793 -0.435 RESID 153 (S): H 8.365 8.365 8.194 0.171 RESID 154 (D): HA 4.531 4.531 4.437 0.094 RESID 154 (D): H 8.516 8.516 8.546 -0.030 RESID 155 (E): HA 4.140 4.140 4.205 -0.065 RESID 155 (E): H 8.130 8.130 7.968 0.162 RESID 156 (E): HA 4.154 4.154 3.920 0.234 RESID 156 (E): H 8.177 8.177 8.714 -0.537 RESID 157 (V): HA 3.957 3.957 3.946 0.011 RESID 157 (V): H 8.106 8.106 7.720 0.386 RESID 158 (R): HA 4.329 4.329 4.330 -0.001 RESID 158 (R): H 8.251 8.251 8.403 -0.152 RESID 159 (V): HA 4.027 4.027 4.691 -0.664 RESID 159 (V): H 8.171 8.171 8.214 -0.043 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.119 RESID 144 (E): ----- 0.251 ----- ----- ----- 0.130 RESID 145 (D): ----- -0.025 ----- ----- ----- -0.141 RESID 146 (E): ----- -0.293 ----- ----- ----- 0.452 RESID 147 (Q): ----- -0.112 ----- ----- ----- -0.231 RESID 148 (F): ----- 0.219 ----- ----- ----- -0.815 RESID 149 (L): ----- -0.090 ----- ----- ----- 0.031 RESID 151 (F): ----- -0.082 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.476 RESID 153 (S): ----- -0.435 ----- ----- ----- 0.171 RESID 154 (D): ----- 0.094 ----- ----- ----- -0.030 RESID 155 (E): ----- -0.065 ----- ----- ----- 0.162 RESID 156 (E): ----- 0.234 ----- ----- ----- -0.537 RESID 157 (V): ----- 0.011 ----- ----- ----- 0.386 RESID 158 (R): ----- -0.001 ----- ----- ----- -0.152 RESID 159 (V): ----- -0.664 ----- ----- ----- -0.043 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: 19 Average Difference: 0.077 +/- 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: 0.345 ppm Count: 16 Average Difference: -0.026 +/- 0.355 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.646 -0.218 RESID 142 (S): H 8.489 8.489 8.360 0.129 RESID 143 (G): H 8.560 8.560 8.444 0.116 RESID 144 (E): HA 4.186 4.186 4.270 -0.084 RESID 144 (E): H 8.259 8.259 8.668 -0.409 RESID 145 (D): HA 4.511 4.511 4.276 0.235 RESID 145 (D): H 8.303 8.303 8.184 0.119 RESID 146 (E): HA 4.151 4.151 4.159 -0.008 RESID 146 (E): H 8.074 8.074 8.299 -0.225 RESID 147 (Q): HA 4.386 4.386 4.571 -0.185 RESID 147 (Q): H 8.311 8.311 8.693 -0.382 RESID 148 (F): HA 4.656 4.656 4.812 -0.156 RESID 148 (F): H 8.111 8.111 8.893 -0.782 RESID 149 (L): HA 4.229 4.229 4.360 -0.131 RESID 149 (L): H 8.294 8.294 8.057 0.237 RESID 151 (F): HA 4.587 4.587 4.156 0.431 RESID 152 (G): H 8.809 8.809 8.444 0.365 RESID 153 (S): HA 4.358 4.358 4.563 -0.205 RESID 153 (S): H 8.365 8.365 9.305 -0.940 RESID 154 (D): HA 4.531 4.531 4.801 -0.270 RESID 154 (D): H 8.516 8.516 8.524 -0.008 RESID 155 (E): HA 4.140 4.140 4.602 -0.462 RESID 155 (E): H 8.130 8.130 7.931 0.199 RESID 156 (E): HA 4.154 4.154 4.738 -0.584 RESID 156 (E): H 8.177 8.177 8.566 -0.389 RESID 157 (V): HA 3.957 3.957 4.445 -0.488 RESID 157 (V): H 8.106 8.106 8.397 -0.291 RESID 158 (R): HA 4.329 4.329 4.571 -0.242 RESID 158 (R): H 8.251 8.251 8.603 -0.352 RESID 159 (V): HA 4.027 4.027 4.334 -0.307 RESID 159 (V): H 8.171 8.171 7.669 0.502 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.116 RESID 144 (E): ----- -0.084 ----- ----- ----- -0.409 RESID 145 (D): ----- 0.235 ----- ----- ----- 0.119 RESID 146 (E): ----- -0.008 ----- ----- ----- -0.225 RESID 147 (Q): ----- -0.185 ----- ----- ----- -0.382 RESID 148 (F): ----- -0.156 ----- ----- ----- -0.782 RESID 149 (L): ----- -0.131 ----- ----- ----- 0.237 RESID 151 (F): ----- 0.431 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.365 RESID 153 (S): ----- -0.205 ----- ----- ----- -0.940 RESID 154 (D): ----- -0.270 ----- ----- ----- -0.008 RESID 155 (E): ----- -0.462 ----- ----- ----- 0.199 RESID 156 (E): ----- -0.584 ----- ----- ----- -0.389 RESID 157 (V): ----- -0.488 ----- ----- ----- -0.291 RESID 158 (R): ----- -0.242 ----- ----- ----- -0.352 RESID 159 (V): ----- -0.307 ----- ----- ----- 0.502 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 19 Average Difference: 0.124 +/- 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: 0.414 ppm Count: 16 Average Difference: 0.132 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.594 -0.166 RESID 142 (S): H 8.489 8.489 8.772 -0.283 RESID 143 (G): H 8.560 8.560 7.738 0.822 RESID 144 (E): HA 4.186 4.186 4.317 -0.131 RESID 144 (E): H 8.259 8.259 8.594 -0.335 RESID 145 (D): HA 4.511 4.511 4.618 -0.107 RESID 145 (D): H 8.303 8.303 8.034 0.269 RESID 146 (E): HA 4.151 4.151 4.354 -0.203 RESID 146 (E): H 8.074 8.074 7.821 0.253 RESID 147 (Q): HA 4.386 4.386 4.492 -0.106 RESID 147 (Q): H 8.311 8.311 8.395 -0.084 RESID 148 (F): HA 4.656 4.656 4.630 0.026 RESID 148 (F): H 8.111 8.111 8.706 -0.595 RESID 149 (L): HA 4.229 4.229 4.547 -0.318 RESID 149 (L): H 8.294 8.294 8.130 0.164 RESID 151 (F): HA 4.587 4.587 4.393 0.194 RESID 152 (G): H 8.809 8.809 7.611 1.198 RESID 153 (S): HA 4.358 4.358 4.596 -0.238 RESID 153 (S): H 8.365 8.365 8.569 -0.204 RESID 154 (D): HA 4.531 4.531 4.823 -0.292 RESID 154 (D): H 8.516 8.516 7.739 0.777 RESID 155 (E): HA 4.140 4.140 4.382 -0.242 RESID 155 (E): H 8.130 8.130 8.586 -0.456 RESID 156 (E): HA 4.154 4.154 4.530 -0.376 RESID 156 (E): H 8.177 8.177 8.683 -0.506 RESID 157 (V): HA 3.957 3.957 3.960 -0.003 RESID 157 (V): H 8.106 8.106 8.004 0.102 RESID 158 (R): HA 4.329 4.329 3.960 0.369 RESID 158 (R): H 8.251 8.251 8.595 -0.344 RESID 159 (V): HA 4.027 4.027 4.107 -0.080 RESID 159 (V): H 8.171 8.171 7.848 0.323 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.822 RESID 144 (E): ----- -0.131 ----- ----- ----- -0.335 RESID 145 (D): ----- -0.107 ----- ----- ----- 0.269 RESID 146 (E): ----- -0.203 ----- ----- ----- 0.253 RESID 147 (Q): ----- -0.106 ----- ----- ----- -0.084 RESID 148 (F): ----- 0.026 ----- ----- ----- -0.595 RESID 149 (L): ----- -0.318 ----- ----- ----- 0.164 RESID 151 (F): ----- 0.194 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.198 RESID 153 (S): ----- -0.238 ----- ----- ----- -0.204 RESID 154 (D): ----- -0.292 ----- ----- ----- 0.777 RESID 155 (E): ----- -0.242 ----- ----- ----- -0.456 RESID 156 (E): ----- -0.376 ----- ----- ----- -0.506 RESID 157 (V): ----- -0.003 ----- ----- ----- 0.102 RESID 158 (R): ----- 0.369 ----- ----- ----- -0.344 RESID 159 (V): ----- -0.080 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 19 Average Difference: 0.023 +/- 0.251 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: 0.511 ppm Count: 16 Average Difference: -0.069 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.052 0.376 RESID 142 (S): H 8.489 8.489 8.361 0.128 RESID 143 (G): H 8.560 8.560 8.254 0.306 RESID 144 (E): HA 4.186 4.186 4.668 -0.482 RESID 144 (E): H 8.259 8.259 8.161 0.098 RESID 145 (D): HA 4.511 4.511 4.787 -0.276 RESID 145 (D): H 8.303 8.303 8.314 -0.011 RESID 146 (E): HA 4.151 4.151 4.606 -0.455 RESID 146 (E): H 8.074 8.074 8.426 -0.352 RESID 147 (Q): HA 4.386 4.386 4.350 0.036 RESID 147 (Q): H 8.311 8.311 8.618 -0.307 RESID 148 (F): HA 4.656 4.656 4.570 0.086 RESID 148 (F): H 8.111 8.111 8.852 -0.741 RESID 149 (L): HA 4.229 4.229 4.235 -0.006 RESID 149 (L): H 8.294 8.294 8.014 0.280 RESID 151 (F): HA 4.587 4.587 4.589 -0.002 RESID 152 (G): H 8.809 8.809 7.539 1.270 RESID 153 (S): HA 4.358 4.358 4.682 -0.324 RESID 153 (S): H 8.365 8.365 8.054 0.311 RESID 154 (D): HA 4.531 4.531 4.805 -0.274 RESID 154 (D): H 8.516 8.516 8.651 -0.135 RESID 155 (E): HA 4.140 4.140 4.275 -0.135 RESID 155 (E): H 8.130 8.130 8.232 -0.102 RESID 156 (E): HA 4.154 4.154 4.283 -0.129 RESID 156 (E): H 8.177 8.177 8.388 -0.211 RESID 157 (V): HA 3.957 3.957 4.039 -0.082 RESID 157 (V): H 8.106 8.106 7.685 0.421 RESID 158 (R): HA 4.329 4.329 4.795 -0.466 RESID 158 (R): H 8.251 8.251 8.786 -0.535 RESID 159 (V): HA 4.027 4.027 4.600 -0.573 RESID 159 (V): H 8.171 8.171 8.751 -0.580 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.306 RESID 144 (E): ----- -0.482 ----- ----- ----- 0.098 RESID 145 (D): ----- -0.276 ----- ----- ----- -0.011 RESID 146 (E): ----- -0.455 ----- ----- ----- -0.352 RESID 147 (Q): ----- 0.036 ----- ----- ----- -0.307 RESID 148 (F): ----- 0.086 ----- ----- ----- -0.741 RESID 149 (L): ----- -0.006 ----- ----- ----- 0.280 RESID 151 (F): ----- -0.002 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.270 RESID 153 (S): ----- -0.324 ----- ----- ----- 0.311 RESID 154 (D): ----- -0.274 ----- ----- ----- -0.135 RESID 155 (E): ----- -0.135 ----- ----- ----- -0.102 RESID 156 (E): ----- -0.129 ----- ----- ----- -0.211 RESID 157 (V): ----- -0.082 ----- ----- ----- 0.421 RESID 158 (R): ----- -0.466 ----- ----- ----- -0.535 RESID 159 (V): ----- -0.573 ----- ----- ----- -0.580 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 19 Average Difference: 0.097 +/- 0.285 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: 0.471 ppm Count: 16 Average Difference: 0.010 +/- 0.486 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.721 -0.293 RESID 142 (S): H 8.489 8.489 7.858 0.631 RESID 143 (G): H 8.560 8.560 8.607 -0.047 RESID 144 (E): HA 4.186 4.186 4.662 -0.476 RESID 144 (E): H 8.259 8.259 8.217 0.042 RESID 145 (D): HA 4.511 4.511 4.737 -0.226 RESID 145 (D): H 8.303 8.303 7.997 0.306 RESID 146 (E): HA 4.151 4.151 4.241 -0.090 RESID 146 (E): H 8.074 8.074 8.704 -0.630 RESID 147 (Q): HA 4.386 4.386 4.299 0.087 RESID 147 (Q): H 8.311 8.311 8.267 0.044 RESID 148 (F): HA 4.656 4.656 4.690 -0.034 RESID 148 (F): H 8.111 8.111 8.533 -0.422 RESID 149 (L): HA 4.229 4.229 4.618 -0.389 RESID 149 (L): H 8.294 8.294 8.258 0.036 RESID 151 (F): HA 4.587 4.587 4.781 -0.194 RESID 152 (G): H 8.809 8.809 7.952 0.857 RESID 153 (S): HA 4.358 4.358 4.272 0.086 RESID 153 (S): H 8.365 8.365 8.454 -0.089 RESID 154 (D): HA 4.531 4.531 4.265 0.266 RESID 154 (D): H 8.516 8.516 8.019 0.497 RESID 155 (E): HA 4.140 4.140 4.571 -0.431 RESID 155 (E): H 8.130 8.130 8.124 0.006 RESID 156 (E): HA 4.154 4.154 4.603 -0.449 RESID 156 (E): H 8.177 8.177 8.592 -0.415 RESID 157 (V): HA 3.957 3.957 4.247 -0.290 RESID 157 (V): H 8.106 8.106 8.722 -0.616 RESID 158 (R): HA 4.329 4.329 4.773 -0.444 RESID 158 (R): H 8.251 8.251 8.021 0.230 RESID 159 (V): HA 4.027 4.027 4.305 -0.278 RESID 159 (V): H 8.171 8.171 8.472 -0.301 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- -0.047 RESID 144 (E): ----- -0.476 ----- ----- ----- 0.042 RESID 145 (D): ----- -0.226 ----- ----- ----- 0.306 RESID 146 (E): ----- -0.090 ----- ----- ----- -0.630 RESID 147 (Q): ----- 0.087 ----- ----- ----- 0.044 RESID 148 (F): ----- -0.034 ----- ----- ----- -0.422 RESID 149 (L): ----- -0.389 ----- ----- ----- 0.036 RESID 151 (F): ----- -0.194 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.857 RESID 153 (S): ----- 0.086 ----- ----- ----- -0.089 RESID 154 (D): ----- 0.266 ----- ----- ----- 0.497 RESID 155 (E): ----- -0.431 ----- ----- ----- 0.006 RESID 156 (E): ----- -0.449 ----- ----- ----- -0.415 RESID 157 (V): ----- -0.290 ----- ----- ----- -0.616 RESID 158 (R): ----- -0.444 ----- ----- ----- 0.230 RESID 159 (V): ----- -0.278 ----- ----- ----- -0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 19 Average Difference: 0.171 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 16 Average Difference: -0.008 +/- 0.429 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.637 -0.209 RESID 142 (S): H 8.489 8.489 8.329 0.160 RESID 143 (G): H 8.560 8.560 7.958 0.602 RESID 144 (E): HA 4.186 4.186 4.501 -0.315 RESID 144 (E): H 8.259 8.259 8.472 -0.213 RESID 145 (D): HA 4.511 4.511 4.549 -0.038 RESID 145 (D): H 8.303 8.303 8.761 -0.458 RESID 146 (E): HA 4.151 4.151 4.387 -0.236 RESID 146 (E): H 8.074 8.074 8.418 -0.344 RESID 147 (Q): HA 4.386 4.386 4.610 -0.224 RESID 147 (Q): H 8.311 8.311 8.649 -0.338 RESID 148 (F): HA 4.656 4.656 4.755 -0.099 RESID 148 (F): H 8.111 8.111 8.782 -0.671 RESID 149 (L): HA 4.229 4.229 4.540 -0.311 RESID 149 (L): H 8.294 8.294 8.399 -0.105 RESID 151 (F): HA 4.587 4.587 4.729 -0.142 RESID 152 (G): H 8.809 8.809 7.880 0.929 RESID 153 (S): HA 4.358 4.358 4.627 -0.269 RESID 153 (S): H 8.365 8.365 7.488 0.877 RESID 154 (D): HA 4.531 4.531 4.845 -0.314 RESID 154 (D): H 8.516 8.516 8.582 -0.066 RESID 155 (E): HA 4.140 4.140 4.459 -0.319 RESID 155 (E): H 8.130 8.130 7.920 0.210 RESID 156 (E): HA 4.154 4.154 4.622 -0.468 RESID 156 (E): H 8.177 8.177 8.592 -0.415 RESID 157 (V): HA 3.957 3.957 4.230 -0.273 RESID 157 (V): H 8.106 8.106 8.590 -0.484 RESID 158 (R): HA 4.329 4.329 4.025 0.304 RESID 158 (R): H 8.251 8.251 8.502 -0.251 RESID 159 (V): HA 4.027 4.027 4.016 0.011 RESID 159 (V): H 8.171 8.171 7.699 0.472 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.602 RESID 144 (E): ----- -0.315 ----- ----- ----- -0.213 RESID 145 (D): ----- -0.038 ----- ----- ----- -0.458 RESID 146 (E): ----- -0.236 ----- ----- ----- -0.344 RESID 147 (Q): ----- -0.224 ----- ----- ----- -0.338 RESID 148 (F): ----- -0.099 ----- ----- ----- -0.671 RESID 149 (L): ----- -0.311 ----- ----- ----- -0.105 RESID 151 (F): ----- -0.142 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.929 RESID 153 (S): ----- -0.269 ----- ----- ----- 0.877 RESID 154 (D): ----- -0.314 ----- ----- ----- -0.066 RESID 155 (E): ----- -0.319 ----- ----- ----- 0.210 RESID 156 (E): ----- -0.468 ----- ----- ----- -0.415 RESID 157 (V): ----- -0.273 ----- ----- ----- -0.484 RESID 158 (R): ----- 0.304 ----- ----- ----- -0.251 RESID 159 (V): ----- 0.011 ----- ----- ----- 0.472 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: 19 Average Difference: 0.182 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 16 Average Difference: 0.006 +/- 0.497 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.585 -0.157 RESID 142 (S): H 8.489 8.489 8.115 0.374 RESID 143 (G): H 8.560 8.560 8.312 0.248 RESID 144 (E): HA 4.186 4.186 4.431 -0.245 RESID 144 (E): H 8.259 8.259 8.629 -0.370 RESID 145 (D): HA 4.511 4.511 4.814 -0.303 RESID 145 (D): H 8.303 8.303 8.029 0.274 RESID 146 (E): HA 4.151 4.151 4.501 -0.350 RESID 146 (E): H 8.074 8.074 8.489 -0.415 RESID 147 (Q): HA 4.386 4.386 4.564 -0.178 RESID 147 (Q): H 8.311 8.311 8.447 -0.136 RESID 148 (F): HA 4.656 4.656 3.892 0.764 RESID 148 (F): H 8.111 8.111 8.705 -0.594 RESID 149 (L): HA 4.229 4.229 4.128 0.101 RESID 149 (L): H 8.294 8.294 8.162 0.132 RESID 151 (F): HA 4.587 4.587 4.748 -0.161 RESID 152 (G): H 8.809 8.809 8.386 0.423 RESID 153 (S): HA 4.358 4.358 4.693 -0.335 RESID 153 (S): H 8.365 8.365 8.273 0.092 RESID 154 (D): HA 4.531 4.531 4.592 -0.061 RESID 154 (D): H 8.516 8.516 8.741 -0.225 RESID 155 (E): HA 4.140 4.140 3.943 0.197 RESID 155 (E): H 8.130 8.130 8.059 0.071 RESID 156 (E): HA 4.154 4.154 4.213 -0.059 RESID 156 (E): H 8.177 8.177 7.897 0.280 RESID 157 (V): HA 3.957 3.957 4.051 -0.093 RESID 157 (V): H 8.106 8.106 8.605 -0.499 RESID 158 (R): HA 4.329 4.329 3.948 0.381 RESID 158 (R): H 8.251 8.251 8.624 -0.373 RESID 159 (V): HA 4.027 4.027 3.890 0.137 RESID 159 (V): H 8.171 8.171 8.087 0.084 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.248 RESID 144 (E): ----- -0.245 ----- ----- ----- -0.370 RESID 145 (D): ----- -0.303 ----- ----- ----- 0.274 RESID 146 (E): ----- -0.350 ----- ----- ----- -0.415 RESID 147 (Q): ----- -0.178 ----- ----- ----- -0.136 RESID 148 (F): ----- 0.764 ----- ----- ----- -0.594 RESID 149 (L): ----- 0.101 ----- ----- ----- 0.132 RESID 151 (F): ----- -0.161 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.423 RESID 153 (S): ----- -0.335 ----- ----- ----- 0.092 RESID 154 (D): ----- -0.061 ----- ----- ----- -0.225 RESID 155 (E): ----- 0.197 ----- ----- ----- 0.071 RESID 156 (E): ----- -0.059 ----- ----- ----- 0.280 RESID 157 (V): ----- -0.093 ----- ----- ----- -0.499 RESID 158 (R): ----- 0.381 ----- ----- ----- -0.373 RESID 159 (V): ----- 0.137 ----- ----- ----- 0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 19 Average Difference: -0.029 +/- 0.290 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: 0.325 ppm Count: 16 Average Difference: 0.040 +/- 0.333 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.508 -0.080 RESID 142 (S): H 8.489 8.489 8.088 0.401 RESID 143 (G): H 8.560 8.560 8.472 0.088 RESID 144 (E): HA 4.186 4.186 4.517 -0.331 RESID 144 (E): H 8.259 8.259 8.528 -0.269 RESID 145 (D): HA 4.511 4.511 4.625 -0.114 RESID 145 (D): H 8.303 8.303 8.564 -0.261 RESID 146 (E): HA 4.151 4.151 4.633 -0.482 RESID 146 (E): H 8.074 8.074 7.834 0.240 RESID 147 (Q): HA 4.386 4.386 4.530 -0.144 RESID 147 (Q): H 8.311 8.311 9.287 -0.976 RESID 148 (F): HA 4.656 4.656 4.441 0.215 RESID 148 (F): H 8.111 8.111 7.909 0.202 RESID 149 (L): HA 4.229 4.229 4.588 -0.359 RESID 149 (L): H 8.294 8.294 7.897 0.397 RESID 151 (F): HA 4.587 4.587 4.462 0.125 RESID 152 (G): H 8.809 8.809 7.679 1.130 RESID 153 (S): HA 4.358 4.358 4.246 0.112 RESID 153 (S): H 8.365 8.365 7.119 1.246 RESID 154 (D): HA 4.531 4.531 4.514 0.017 RESID 154 (D): H 8.516 8.516 8.660 -0.144 RESID 155 (E): HA 4.140 4.140 4.022 0.118 RESID 155 (E): H 8.130 8.130 8.010 0.120 RESID 156 (E): HA 4.154 4.154 4.516 -0.362 RESID 156 (E): H 8.177 8.177 8.537 -0.360 RESID 157 (V): HA 3.957 3.957 4.523 -0.566 RESID 157 (V): H 8.106 8.106 8.185 -0.079 RESID 158 (R): HA 4.329 4.329 4.378 -0.049 RESID 158 (R): H 8.251 8.251 8.825 -0.574 RESID 159 (V): HA 4.027 4.027 4.104 -0.077 RESID 159 (V): H 8.171 8.171 8.557 -0.386 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.088 RESID 144 (E): ----- -0.331 ----- ----- ----- -0.269 RESID 145 (D): ----- -0.114 ----- ----- ----- -0.261 RESID 146 (E): ----- -0.482 ----- ----- ----- 0.240 RESID 147 (Q): ----- -0.144 ----- ----- ----- -0.976 RESID 148 (F): ----- 0.215 ----- ----- ----- 0.202 RESID 149 (L): ----- -0.359 ----- ----- ----- 0.397 RESID 151 (F): ----- 0.125 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.130 RESID 153 (S): ----- 0.112 ----- ----- ----- 1.246 RESID 154 (D): ----- 0.017 ----- ----- ----- -0.144 RESID 155 (E): ----- 0.118 ----- ----- ----- 0.120 RESID 156 (E): ----- -0.362 ----- ----- ----- -0.360 RESID 157 (V): ----- -0.566 ----- ----- ----- -0.079 RESID 158 (R): ----- -0.049 ----- ----- ----- -0.574 RESID 159 (V): ----- -0.077 ----- ----- ----- -0.386 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 19 Average Difference: 0.002 +/- 0.385 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: 0.559 ppm Count: 16 Average Difference: -0.048 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.320 0.108 RESID 142 (S): H 8.489 8.489 8.229 0.260 RESID 143 (G): H 8.560 8.560 7.926 0.634 RESID 144 (E): HA 4.186 4.186 4.561 -0.375 RESID 144 (E): H 8.259 8.259 8.342 -0.083 RESID 145 (D): HA 4.511 4.511 4.517 -0.006 RESID 145 (D): H 8.303 8.303 8.661 -0.358 RESID 146 (E): HA 4.151 4.151 4.214 -0.063 RESID 146 (E): H 8.074 8.074 7.693 0.381 RESID 147 (Q): HA 4.386 4.386 4.110 0.276 RESID 147 (Q): H 8.311 8.311 8.533 -0.222 RESID 148 (F): HA 4.656 4.656 4.360 0.296 RESID 148 (F): H 8.111 8.111 8.705 -0.594 RESID 149 (L): HA 4.229 4.229 4.774 -0.545 RESID 149 (L): H 8.294 8.294 8.702 -0.408 RESID 151 (F): HA 4.587 4.587 4.359 0.228 RESID 152 (G): H 8.809 8.809 7.748 1.061 RESID 153 (S): HA 4.358 4.358 4.150 0.208 RESID 153 (S): H 8.365 8.365 8.753 -0.388 RESID 154 (D): HA 4.531 4.531 4.686 -0.155 RESID 154 (D): H 8.516 8.516 8.354 0.162 RESID 155 (E): HA 4.140 4.140 4.439 -0.299 RESID 155 (E): H 8.130 8.130 7.834 0.296 RESID 156 (E): HA 4.154 4.154 4.704 -0.550 RESID 156 (E): H 8.177 8.177 8.835 -0.658 RESID 157 (V): HA 3.957 3.957 4.201 -0.244 RESID 157 (V): H 8.106 8.106 8.546 -0.440 RESID 158 (R): HA 4.329 4.329 4.530 -0.201 RESID 158 (R): H 8.251 8.251 8.206 0.045 RESID 159 (V): HA 4.027 4.027 4.409 -0.382 RESID 159 (V): H 8.171 8.171 8.318 -0.147 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.634 RESID 144 (E): ----- -0.375 ----- ----- ----- -0.083 RESID 145 (D): ----- -0.006 ----- ----- ----- -0.358 RESID 146 (E): ----- -0.063 ----- ----- ----- 0.381 RESID 147 (Q): ----- 0.276 ----- ----- ----- -0.222 RESID 148 (F): ----- 0.296 ----- ----- ----- -0.594 RESID 149 (L): ----- -0.545 ----- ----- ----- -0.408 RESID 151 (F): ----- 0.228 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.061 RESID 153 (S): ----- 0.208 ----- ----- ----- -0.388 RESID 154 (D): ----- -0.155 ----- ----- ----- 0.162 RESID 155 (E): ----- -0.299 ----- ----- ----- 0.296 RESID 156 (E): ----- -0.550 ----- ----- ----- -0.658 RESID 157 (V): ----- -0.244 ----- ----- ----- -0.440 RESID 158 (R): ----- -0.201 ----- ----- ----- 0.045 RESID 159 (V): ----- -0.382 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 19 Average Difference: 0.120 +/- 0.265 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: 0.458 ppm Count: 16 Average Difference: 0.029 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 5.341 -0.913 RESID 142 (S): H 8.489 8.489 9.885 -1.396 RESID 143 (G): H 8.560 8.560 8.758 -0.198 RESID 144 (E): HA 4.186 4.186 4.381 -0.195 RESID 144 (E): H 8.259 8.259 8.501 -0.242 RESID 145 (D): HA 4.511 4.511 4.433 0.078 RESID 145 (D): H 8.303 8.303 7.797 0.506 RESID 146 (E): HA 4.151 4.151 3.944 0.207 RESID 146 (E): H 8.074 8.074 8.541 -0.467 RESID 147 (Q): HA 4.386 4.386 4.400 -0.014 RESID 147 (Q): H 8.311 8.311 7.956 0.355 RESID 148 (F): HA 4.656 4.656 4.857 -0.201 RESID 148 (F): H 8.111 8.111 8.583 -0.472 RESID 149 (L): HA 4.229 4.229 4.877 -0.648 RESID 149 (L): H 8.294 8.294 7.810 0.484 RESID 151 (F): HA 4.587 4.587 4.273 0.314 RESID 152 (G): H 8.809 8.809 8.156 0.653 RESID 153 (S): HA 4.358 4.358 4.155 0.203 RESID 153 (S): H 8.365 8.365 8.342 0.023 RESID 154 (D): HA 4.531 4.531 4.594 -0.063 RESID 154 (D): H 8.516 8.516 8.230 0.286 RESID 155 (E): HA 4.140 4.140 4.180 -0.040 RESID 155 (E): H 8.130 8.130 7.838 0.292 RESID 156 (E): HA 4.154 4.154 4.118 0.036 RESID 156 (E): H 8.177 8.177 8.817 -0.640 RESID 157 (V): HA 3.957 3.957 4.215 -0.258 RESID 157 (V): H 8.106 8.106 8.411 -0.305 RESID 158 (R): HA 4.329 4.329 4.092 0.237 RESID 158 (R): H 8.251 8.251 8.198 0.053 RESID 159 (V): HA 4.027 4.027 3.687 0.340 RESID 159 (V): H 8.171 8.171 8.334 -0.163 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- -0.198 RESID 144 (E): ----- -0.195 ----- ----- ----- -0.242 RESID 145 (D): ----- 0.078 ----- ----- ----- 0.506 RESID 146 (E): ----- 0.207 ----- ----- ----- -0.467 RESID 147 (Q): ----- -0.014 ----- ----- ----- 0.355 RESID 148 (F): ----- -0.201 ----- ----- ----- -0.472 RESID 149 (L): ----- -0.648 ----- ----- ----- 0.484 RESID 151 (F): ----- 0.314 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.653 RESID 153 (S): ----- 0.203 ----- ----- ----- 0.023 RESID 154 (D): ----- -0.063 ----- ----- ----- 0.286 RESID 155 (E): ----- -0.040 ----- ----- ----- 0.292 RESID 156 (E): ----- 0.036 ----- ----- ----- -0.640 RESID 157 (V): ----- -0.258 ----- ----- ----- -0.305 RESID 158 (R): ----- 0.237 ----- ----- ----- 0.053 RESID 159 (V): ----- 0.340 ----- ----- ----- -0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 19 Average Difference: 0.021 +/- 0.326 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: 16 Average Difference: 0.077 +/- 0.525 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.582 -0.154 RESID 142 (S): H 8.489 8.489 7.856 0.633 RESID 143 (G): H 8.560 8.560 7.902 0.658 RESID 144 (E): HA 4.186 4.186 4.443 -0.257 RESID 144 (E): H 8.259 8.259 8.268 -0.009 RESID 145 (D): HA 4.511 4.511 4.586 -0.075 RESID 145 (D): H 8.303 8.303 7.972 0.331 RESID 146 (E): HA 4.151 4.151 3.928 0.223 RESID 146 (E): H 8.074 8.074 8.680 -0.606 RESID 147 (Q): HA 4.386 4.386 4.246 0.140 RESID 147 (Q): H 8.311 8.311 8.361 -0.050 RESID 148 (F): HA 4.656 4.656 4.226 0.430 RESID 148 (F): H 8.111 8.111 7.553 0.558 RESID 149 (L): HA 4.229 4.229 4.527 -0.298 RESID 149 (L): H 8.294 8.294 8.045 0.249 RESID 151 (F): HA 4.587 4.587 4.659 -0.072 RESID 152 (G): H 8.809 8.809 8.215 0.594 RESID 153 (S): HA 4.358 4.358 4.622 -0.264 RESID 153 (S): H 8.365 8.365 8.415 -0.050 RESID 154 (D): HA 4.531 4.531 4.745 -0.214 RESID 154 (D): H 8.516 8.516 8.027 0.489 RESID 155 (E): HA 4.140 4.140 4.400 -0.260 RESID 155 (E): H 8.130 8.130 7.926 0.204 RESID 156 (E): HA 4.154 4.154 4.520 -0.366 RESID 156 (E): H 8.177 8.177 8.587 -0.410 RESID 157 (V): HA 3.957 3.957 4.136 -0.179 RESID 157 (V): H 8.106 8.106 8.616 -0.510 RESID 158 (R): HA 4.329 4.329 4.666 -0.337 RESID 158 (R): H 8.251 8.251 7.617 0.634 RESID 159 (V): HA 4.027 4.027 4.656 -0.629 RESID 159 (V): H 8.171 8.171 8.241 -0.070 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.658 RESID 144 (E): ----- -0.257 ----- ----- ----- -0.009 RESID 145 (D): ----- -0.075 ----- ----- ----- 0.331 RESID 146 (E): ----- 0.223 ----- ----- ----- -0.606 RESID 147 (Q): ----- 0.140 ----- ----- ----- -0.050 RESID 148 (F): ----- 0.430 ----- ----- ----- 0.558 RESID 149 (L): ----- -0.298 ----- ----- ----- 0.249 RESID 151 (F): ----- -0.072 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.594 RESID 153 (S): ----- -0.264 ----- ----- ----- -0.050 RESID 154 (D): ----- -0.214 ----- ----- ----- 0.489 RESID 155 (E): ----- -0.260 ----- ----- ----- 0.204 RESID 156 (E): ----- -0.366 ----- ----- ----- -0.410 RESID 157 (V): ----- -0.179 ----- ----- ----- -0.510 RESID 158 (R): ----- -0.337 ----- ----- ----- 0.634 RESID 159 (V): ----- -0.629 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 19 Average Difference: 0.139 +/- 0.244 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: 0.444 ppm Count: 16 Average Difference: -0.165 +/- 0.426 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.460 -0.032 RESID 142 (S): H 8.489 8.489 8.273 0.216 RESID 143 (G): H 8.560 8.560 7.543 1.017 RESID 144 (E): HA 4.186 4.186 4.691 -0.505 RESID 144 (E): H 8.259 8.259 8.298 -0.039 RESID 145 (D): HA 4.511 4.511 4.698 -0.187 RESID 145 (D): H 8.303 8.303 8.431 -0.128 RESID 146 (E): HA 4.151 4.151 4.498 -0.347 RESID 146 (E): H 8.074 8.074 8.476 -0.402 RESID 147 (Q): HA 4.386 4.386 4.457 -0.071 RESID 147 (Q): H 8.311 8.311 8.605 -0.294 RESID 148 (F): HA 4.656 4.656 4.129 0.527 RESID 148 (F): H 8.111 8.111 7.975 0.136 RESID 149 (L): HA 4.229 4.229 4.163 0.066 RESID 149 (L): H 8.294 8.294 8.143 0.151 RESID 151 (F): HA 4.587 4.587 4.110 0.477 RESID 152 (G): H 8.809 8.809 7.792 1.017 RESID 153 (S): HA 4.358 4.358 4.789 -0.431 RESID 153 (S): H 8.365 8.365 7.996 0.369 RESID 154 (D): HA 4.531 4.531 4.850 -0.319 RESID 154 (D): H 8.516 8.516 8.693 -0.177 RESID 155 (E): HA 4.140 4.140 4.408 -0.268 RESID 155 (E): H 8.130 8.130 7.895 0.235 RESID 156 (E): HA 4.154 4.154 4.097 0.057 RESID 156 (E): H 8.177 8.177 8.653 -0.476 RESID 157 (V): HA 3.957 3.957 3.979 -0.022 RESID 157 (V): H 8.106 8.106 8.218 -0.112 RESID 158 (R): HA 4.329 4.329 4.539 -0.210 RESID 158 (R): H 8.251 8.251 7.618 0.633 RESID 159 (V): HA 4.027 4.027 4.369 -0.342 RESID 159 (V): H 8.171 8.171 8.443 -0.272 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 1.017 RESID 144 (E): ----- -0.505 ----- ----- ----- -0.039 RESID 145 (D): ----- -0.187 ----- ----- ----- -0.128 RESID 146 (E): ----- -0.347 ----- ----- ----- -0.402 RESID 147 (Q): ----- -0.071 ----- ----- ----- -0.294 RESID 148 (F): ----- 0.527 ----- ----- ----- 0.136 RESID 149 (L): ----- 0.066 ----- ----- ----- 0.151 RESID 151 (F): ----- 0.477 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.017 RESID 153 (S): ----- -0.431 ----- ----- ----- 0.369 RESID 154 (D): ----- -0.319 ----- ----- ----- -0.177 RESID 155 (E): ----- -0.268 ----- ----- ----- 0.235 RESID 156 (E): ----- 0.057 ----- ----- ----- -0.476 RESID 157 (V): ----- -0.022 ----- ----- ----- -0.112 RESID 158 (R): ----- -0.210 ----- ----- ----- 0.633 RESID 159 (V): ----- -0.342 ----- ----- ----- -0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 19 Average Difference: 0.097 +/- 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: 0.458 ppm Count: 16 Average Difference: -0.117 +/- 0.458 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.643 -0.215 RESID 142 (S): H 8.489 8.489 7.589 0.900 RESID 143 (G): H 8.560 8.560 8.221 0.339 RESID 144 (E): HA 4.186 4.186 4.542 -0.356 RESID 144 (E): H 8.259 8.259 8.440 -0.181 RESID 145 (D): HA 4.511 4.511 4.597 -0.086 RESID 145 (D): H 8.303 8.303 7.976 0.327 RESID 146 (E): HA 4.151 4.151 3.937 0.214 RESID 146 (E): H 8.074 8.074 8.703 -0.629 RESID 147 (Q): HA 4.386 4.386 4.268 0.118 RESID 147 (Q): H 8.311 8.311 7.683 0.628 RESID 148 (F): HA 4.656 4.656 4.622 0.034 RESID 148 (F): H 8.111 8.111 9.061 -0.950 RESID 149 (L): HA 4.229 4.229 4.055 0.174 RESID 149 (L): H 8.294 8.294 8.586 -0.292 RESID 151 (F): HA 4.587 4.587 4.741 -0.154 RESID 152 (G): H 8.809 8.809 8.187 0.622 RESID 153 (S): HA 4.358 4.358 4.430 -0.072 RESID 153 (S): H 8.365 8.365 8.787 -0.422 RESID 154 (D): HA 4.531 4.531 4.407 0.124 RESID 154 (D): H 8.516 8.516 8.625 -0.109 RESID 155 (E): HA 4.140 4.140 4.474 -0.334 RESID 155 (E): H 8.130 8.130 8.155 -0.025 RESID 156 (E): HA 4.154 4.154 4.488 -0.334 RESID 156 (E): H 8.177 8.177 8.643 -0.466 RESID 157 (V): HA 3.957 3.957 4.403 -0.446 RESID 157 (V): H 8.106 8.106 8.330 -0.224 RESID 158 (R): HA 4.329 4.329 4.550 -0.221 RESID 158 (R): H 8.251 8.251 8.462 -0.211 RESID 159 (V): HA 4.027 4.027 3.880 0.147 RESID 159 (V): H 8.171 8.171 8.074 0.097 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.339 RESID 144 (E): ----- -0.356 ----- ----- ----- -0.181 RESID 145 (D): ----- -0.086 ----- ----- ----- 0.327 RESID 146 (E): ----- 0.214 ----- ----- ----- -0.629 RESID 147 (Q): ----- 0.118 ----- ----- ----- 0.628 RESID 148 (F): ----- 0.034 ----- ----- ----- -0.950 RESID 149 (L): ----- 0.174 ----- ----- ----- -0.292 RESID 151 (F): ----- -0.154 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 0.622 RESID 153 (S): ----- -0.072 ----- ----- ----- -0.422 RESID 154 (D): ----- 0.124 ----- ----- ----- -0.109 RESID 155 (E): ----- -0.334 ----- ----- ----- -0.025 RESID 156 (E): ----- -0.334 ----- ----- ----- -0.466 RESID 157 (V): ----- -0.446 ----- ----- ----- -0.224 RESID 158 (R): ----- -0.221 ----- ----- ----- -0.211 RESID 159 (V): ----- 0.147 ----- ----- ----- 0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 19 Average Difference: 0.101 +/- 0.200 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: 0.484 ppm Count: 16 Average Difference: 0.037 +/- 0.498 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 142 (S): HA 4.428 4.428 4.332 0.096 RESID 142 (S): H 8.489 8.489 8.390 0.099 RESID 143 (G): H 8.560 8.560 8.025 0.535 RESID 144 (E): HA 4.186 4.186 4.222 -0.036 RESID 144 (E): H 8.259 8.259 8.409 -0.150 RESID 145 (D): HA 4.511 4.511 4.831 -0.320 RESID 145 (D): H 8.303 8.303 8.434 -0.131 RESID 146 (E): HA 4.151 4.151 4.420 -0.269 RESID 146 (E): H 8.074 8.074 8.654 -0.580 RESID 147 (Q): HA 4.386 4.386 4.043 0.343 RESID 147 (Q): H 8.311 8.311 8.751 -0.440 RESID 148 (F): HA 4.656 4.656 4.366 0.290 RESID 148 (F): H 8.111 8.111 8.727 -0.616 RESID 149 (L): HA 4.229 4.229 4.753 -0.524 RESID 149 (L): H 8.294 8.294 7.878 0.416 RESID 151 (F): HA 4.587 4.587 4.914 -0.327 RESID 152 (G): H 8.809 8.809 7.718 1.091 RESID 153 (S): HA 4.358 4.358 4.270 0.088 RESID 153 (S): H 8.365 8.365 7.893 0.472 RESID 154 (D): HA 4.531 4.531 4.462 0.069 RESID 154 (D): H 8.516 8.516 8.475 0.041 RESID 155 (E): HA 4.140 4.140 3.939 0.201 RESID 155 (E): H 8.130 8.130 8.110 0.020 RESID 156 (E): HA 4.154 4.154 4.261 -0.107 RESID 156 (E): H 8.177 8.177 8.023 0.154 RESID 157 (V): HA 3.957 3.957 4.119 -0.162 RESID 157 (V): H 8.106 8.106 8.312 -0.206 RESID 158 (R): HA 4.329 4.329 4.083 0.246 RESID 158 (R): H 8.251 8.251 8.328 -0.077 RESID 159 (V): HA 4.027 4.027 4.389 -0.362 RESID 159 (V): H 8.171 8.171 8.019 0.152 N HA C CA CB H RESID 143 (G): ----- ----- ----- ----- ----- 0.535 RESID 144 (E): ----- -0.036 ----- ----- ----- -0.150 RESID 145 (D): ----- -0.320 ----- ----- ----- -0.131 RESID 146 (E): ----- -0.269 ----- ----- ----- -0.580 RESID 147 (Q): ----- 0.343 ----- ----- ----- -0.440 RESID 148 (F): ----- 0.290 ----- ----- ----- -0.616 RESID 149 (L): ----- -0.524 ----- ----- ----- 0.416 RESID 151 (F): ----- -0.327 ----- ----- ----- ----- RESID 152 (G): ----- ----- ----- ----- ----- 1.091 RESID 153 (S): ----- 0.088 ----- ----- ----- 0.472 RESID 154 (D): ----- 0.069 ----- ----- ----- 0.041 RESID 155 (E): ----- 0.201 ----- ----- ----- 0.020 RESID 156 (E): ----- -0.107 ----- ----- ----- 0.154 RESID 157 (V): ----- -0.162 ----- ----- ----- -0.206 RESID 158 (R): ----- 0.246 ----- ----- ----- -0.077 RESID 159 (V): ----- -0.362 ----- ----- ----- 0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 19 Average Difference: -0.030 +/- 0.363 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: 0.428 ppm Count: 16 Average Difference: -0.049 +/- 0.439 ppm