For BMRB entry 19184: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.751 -0.487 RESID 2 (L): H 7.973 7.973 8.076 -0.103 RESID 3 (E): HA 4.077 4.077 4.034 0.043 RESID 3 (E): H 7.821 7.821 8.625 -0.804 RESID 4 (K): HA 4.080 4.080 3.981 0.099 RESID 4 (K): H 7.868 7.868 8.060 -0.192 RESID 5 (W): HA 4.481 4.481 4.471 0.010 RESID 5 (W): H 8.234 8.234 7.289 0.945 RESID 6 (R): HA 3.802 3.802 4.248 -0.446 RESID 6 (R): H 8.294 8.294 8.230 0.064 RESID 7 (N): HA 4.490 4.490 4.742 -0.252 RESID 7 (N): H 7.974 7.974 7.667 0.307 RESID 8 (L): HA 4.139 4.139 4.195 -0.056 RESID 8 (L): H 8.121 8.121 7.743 0.378 RESID 9 (C): HA 3.937 3.937 4.168 -0.231 RESID 9 (C): H 8.121 8.121 7.895 0.226 RESID 10 (G): H 7.844 7.844 7.922 -0.078 RESID 11 (V): HA 3.942 3.942 4.213 -0.271 RESID 11 (V): H 7.614 7.614 7.738 -0.124 RESID 12 (V): HA 3.845 3.845 3.717 0.128 RESID 12 (V): H 7.842 7.842 8.381 -0.539 RESID 13 (K): HA 4.245 4.245 4.546 -0.301 RESID 13 (K): H 7.893 7.893 7.710 0.183 RESID 14 (N): HA 4.933 4.933 5.158 -0.225 RESID 14 (N): H 7.641 7.641 7.348 0.293 RESID 15 (P): HA 4.334 4.334 4.512 -0.178 RESID 16 (K): HA 4.177 4.177 4.146 0.031 RESID 16 (K): H 8.064 8.064 8.350 -0.286 RESID 17 (R): HA 4.174 4.174 4.420 -0.246 RESID 17 (R): H 7.925 7.925 7.485 0.440 RESID 18 (R): HA 4.191 4.191 4.101 0.090 RESID 18 (R): H 7.743 7.743 8.120 -0.377 RESID 19 (F): HA 4.535 4.535 4.404 0.131 RESID 19 (F): H 7.929 7.929 8.217 -0.288 RESID 20 (R): HA 4.176 4.176 3.743 0.433 RESID 20 (R): H 7.894 7.894 8.131 -0.237 RESID 21 (F): HA 4.568 4.568 5.034 -0.466 RESID 21 (F): H 7.983 7.983 7.685 0.298 RESID 22 (T): HA 4.246 4.246 4.217 0.029 RESID 22 (T): H 7.984 7.984 8.545 -0.561 RESID 23 (A): HA 4.253 4.253 4.144 0.109 RESID 23 (A): H 7.776 7.776 8.269 -0.493 RESID 24 (N): HA 4.658 4.658 4.640 0.018 RESID 24 (N): H 8.120 8.120 8.290 -0.170 RESID 25 (L): HA 4.325 4.325 4.285 0.040 RESID 25 (L): H 7.968 7.968 8.547 -0.579 N HA C CA CB H RESID 3 (E): ----- 0.043 ----- ----- ----- -0.804 RESID 4 (K): ----- 0.099 ----- ----- ----- -0.192 RESID 5 (W): ----- 0.010 ----- ----- ----- 0.945 RESID 6 (R): ----- -0.446 ----- ----- ----- 0.064 RESID 7 (N): ----- -0.252 ----- ----- ----- 0.307 RESID 8 (L): ----- -0.056 ----- ----- ----- 0.378 RESID 9 (C): ----- -0.231 ----- ----- ----- 0.226 RESID 10 (G): ----- ----- ----- ----- ----- -0.078 RESID 11 (V): ----- -0.271 ----- ----- ----- -0.124 RESID 12 (V): ----- 0.128 ----- ----- ----- -0.539 RESID 13 (K): ----- -0.301 ----- ----- ----- 0.183 RESID 14 (N): ----- -0.225 ----- ----- ----- 0.293 RESID 15 (P): ----- -0.178 ----- ----- ----- ----- RESID 16 (K): ----- 0.031 ----- ----- ----- -0.286 RESID 17 (R): ----- -0.246 ----- ----- ----- 0.440 RESID 18 (R): ----- 0.090 ----- ----- ----- -0.377 RESID 19 (F): ----- 0.131 ----- ----- ----- -0.288 RESID 20 (R): ----- 0.433 ----- ----- ----- -0.237 RESID 21 (F): ----- -0.466 ----- ----- ----- 0.298 RESID 22 (T): ----- 0.029 ----- ----- ----- -0.561 RESID 23 (A): ----- 0.109 ----- ----- ----- -0.493 RESID 24 (N): ----- 0.018 ----- ----- ----- -0.170 RESID 25 (L): ----- 0.040 ----- ----- ----- -0.579 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 25 Average Difference: 0.075 +/- 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: 0.411 ppm Count: 23 Average Difference: 0.074 +/- 0.413 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.383 -0.119 RESID 2 (L): H 7.973 7.973 8.143 -0.170 RESID 3 (E): HA 4.077 4.077 3.990 0.087 RESID 3 (E): H 7.821 7.821 8.716 -0.895 RESID 4 (K): HA 4.080 4.080 3.949 0.131 RESID 4 (K): H 7.868 7.868 7.474 0.394 RESID 5 (W): HA 4.481 4.481 4.519 -0.038 RESID 5 (W): H 8.234 8.234 7.721 0.513 RESID 6 (R): HA 3.802 3.802 4.275 -0.473 RESID 6 (R): H 8.294 8.294 7.926 0.368 RESID 7 (N): HA 4.490 4.490 4.711 -0.221 RESID 7 (N): H 7.974 7.974 7.828 0.146 RESID 8 (L): HA 4.139 4.139 4.154 -0.015 RESID 8 (L): H 8.121 8.121 7.611 0.510 RESID 9 (C): HA 3.937 3.937 4.127 -0.190 RESID 9 (C): H 8.121 8.121 7.818 0.303 RESID 10 (G): H 7.844 7.844 8.349 -0.505 RESID 11 (V): HA 3.942 3.942 4.295 -0.353 RESID 11 (V): H 7.614 7.614 7.709 -0.095 RESID 12 (V): HA 3.845 3.845 3.724 0.121 RESID 12 (V): H 7.842 7.842 8.110 -0.268 RESID 13 (K): HA 4.245 4.245 4.609 -0.364 RESID 13 (K): H 7.893 7.893 7.528 0.365 RESID 14 (N): HA 4.933 4.933 5.210 -0.277 RESID 14 (N): H 7.641 7.641 7.665 -0.024 RESID 15 (P): HA 4.334 4.334 4.243 0.091 RESID 16 (K): HA 4.177 4.177 4.128 0.049 RESID 16 (K): H 8.064 8.064 8.483 -0.419 RESID 17 (R): HA 4.174 4.174 4.496 -0.322 RESID 17 (R): H 7.925 7.925 7.630 0.295 RESID 18 (R): HA 4.191 4.191 4.337 -0.146 RESID 18 (R): H 7.743 7.743 8.217 -0.474 RESID 19 (F): HA 4.535 4.535 4.661 -0.126 RESID 19 (F): H 7.929 7.929 7.491 0.438 RESID 20 (R): HA 4.176 4.176 3.839 0.337 RESID 20 (R): H 7.894 7.894 8.432 -0.538 RESID 21 (F): HA 4.568 4.568 4.894 -0.326 RESID 21 (F): H 7.983 7.983 8.308 -0.325 RESID 22 (T): HA 4.246 4.246 4.162 0.084 RESID 22 (T): H 7.984 7.984 8.360 -0.376 RESID 23 (A): HA 4.253 4.253 4.181 0.072 RESID 23 (A): H 7.776 7.776 8.319 -0.542 RESID 24 (N): HA 4.658 4.658 4.932 -0.274 RESID 24 (N): H 8.120 8.120 7.920 0.200 RESID 25 (L): HA 4.325 4.325 4.556 -0.231 RESID 25 (L): H 7.968 7.968 8.782 -0.814 N HA C CA CB H RESID 3 (E): ----- 0.087 ----- ----- ----- -0.895 RESID 4 (K): ----- 0.131 ----- ----- ----- 0.394 RESID 5 (W): ----- -0.038 ----- ----- ----- 0.513 RESID 6 (R): ----- -0.473 ----- ----- ----- 0.368 RESID 7 (N): ----- -0.221 ----- ----- ----- 0.146 RESID 8 (L): ----- -0.015 ----- ----- ----- 0.510 RESID 9 (C): ----- -0.190 ----- ----- ----- 0.303 RESID 10 (G): ----- ----- ----- ----- ----- -0.505 RESID 11 (V): ----- -0.353 ----- ----- ----- -0.095 RESID 12 (V): ----- 0.121 ----- ----- ----- -0.268 RESID 13 (K): ----- -0.364 ----- ----- ----- 0.365 RESID 14 (N): ----- -0.277 ----- ----- ----- -0.024 RESID 15 (P): ----- 0.091 ----- ----- ----- ----- RESID 16 (K): ----- 0.049 ----- ----- ----- -0.419 RESID 17 (R): ----- -0.322 ----- ----- ----- 0.295 RESID 18 (R): ----- -0.146 ----- ----- ----- -0.474 RESID 19 (F): ----- -0.126 ----- ----- ----- 0.438 RESID 20 (R): ----- 0.337 ----- ----- ----- -0.538 RESID 21 (F): ----- -0.326 ----- ----- ----- -0.325 RESID 22 (T): ----- 0.084 ----- ----- ----- -0.376 RESID 23 (A): ----- 0.072 ----- ----- ----- -0.542 RESID 24 (N): ----- -0.274 ----- ----- ----- 0.200 RESID 25 (L): ----- -0.231 ----- ----- ----- -0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 25 Average Difference: 0.095 +/- 0.203 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: 23 Average Difference: 0.083 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.390 -0.126 RESID 2 (L): H 7.973 7.973 8.563 -0.590 RESID 3 (E): HA 4.077 4.077 3.984 0.093 RESID 3 (E): H 7.821 7.821 8.847 -1.026 RESID 4 (K): HA 4.080 4.080 4.036 0.044 RESID 4 (K): H 7.868 7.868 7.355 0.513 RESID 5 (W): HA 4.481 4.481 4.416 0.065 RESID 5 (W): H 8.234 8.234 7.478 0.756 RESID 6 (R): HA 3.802 3.802 4.155 -0.353 RESID 6 (R): H 8.294 8.294 8.541 -0.247 RESID 7 (N): HA 4.490 4.490 4.679 -0.189 RESID 7 (N): H 7.974 7.974 7.627 0.347 RESID 8 (L): HA 4.139 4.139 4.226 -0.087 RESID 8 (L): H 8.121 8.121 7.758 0.363 RESID 9 (C): HA 3.937 3.937 4.197 -0.260 RESID 9 (C): H 8.121 8.121 7.889 0.232 RESID 10 (G): H 7.844 7.844 8.207 -0.363 RESID 11 (V): HA 3.942 3.942 4.332 -0.390 RESID 11 (V): H 7.614 7.614 7.713 -0.099 RESID 12 (V): HA 3.845 3.845 3.673 0.172 RESID 12 (V): H 7.842 7.842 7.626 0.216 RESID 13 (K): HA 4.245 4.245 4.363 -0.118 RESID 13 (K): H 7.893 7.893 7.380 0.513 RESID 14 (N): HA 4.933 4.933 5.131 -0.198 RESID 14 (N): H 7.641 7.641 7.445 0.196 RESID 15 (P): HA 4.334 4.334 4.555 -0.221 RESID 16 (K): HA 4.177 4.177 4.118 0.059 RESID 16 (K): H 8.064 8.064 8.201 -0.137 RESID 17 (R): HA 4.174 4.174 4.442 -0.268 RESID 17 (R): H 7.925 7.925 7.853 0.072 RESID 18 (R): HA 4.191 4.191 4.636 -0.445 RESID 18 (R): H 7.743 7.743 7.931 -0.188 RESID 19 (F): HA 4.535 4.535 4.812 -0.277 RESID 19 (F): H 7.929 7.929 8.910 -0.981 RESID 20 (R): HA 4.176 4.176 4.351 -0.175 RESID 20 (R): H 7.894 7.894 8.721 -0.827 RESID 21 (F): HA 4.568 4.568 5.070 -0.502 RESID 21 (F): H 7.983 7.983 7.705 0.278 RESID 22 (T): HA 4.246 4.246 4.204 0.042 RESID 22 (T): H 7.984 7.984 8.690 -0.706 RESID 23 (A): HA 4.253 4.253 4.136 0.117 RESID 23 (A): H 7.776 7.776 8.129 -0.353 RESID 24 (N): HA 4.658 4.658 4.510 0.148 RESID 24 (N): H 8.120 8.120 8.666 -0.546 RESID 25 (L): HA 4.325 4.325 4.557 -0.232 RESID 25 (L): H 7.968 7.968 7.496 0.472 N HA C CA CB H RESID 3 (E): ----- 0.093 ----- ----- ----- -1.026 RESID 4 (K): ----- 0.044 ----- ----- ----- 0.513 RESID 5 (W): ----- 0.065 ----- ----- ----- 0.756 RESID 6 (R): ----- -0.353 ----- ----- ----- -0.247 RESID 7 (N): ----- -0.189 ----- ----- ----- 0.347 RESID 8 (L): ----- -0.087 ----- ----- ----- 0.363 RESID 9 (C): ----- -0.260 ----- ----- ----- 0.232 RESID 10 (G): ----- ----- ----- ----- ----- -0.363 RESID 11 (V): ----- -0.390 ----- ----- ----- -0.099 RESID 12 (V): ----- 0.172 ----- ----- ----- 0.216 RESID 13 (K): ----- -0.118 ----- ----- ----- 0.513 RESID 14 (N): ----- -0.198 ----- ----- ----- 0.196 RESID 15 (P): ----- -0.221 ----- ----- ----- ----- RESID 16 (K): ----- 0.059 ----- ----- ----- -0.137 RESID 17 (R): ----- -0.268 ----- ----- ----- 0.072 RESID 18 (R): ----- -0.445 ----- ----- ----- -0.188 RESID 19 (F): ----- -0.277 ----- ----- ----- -0.981 RESID 20 (R): ----- -0.175 ----- ----- ----- -0.827 RESID 21 (F): ----- -0.502 ----- ----- ----- 0.278 RESID 22 (T): ----- 0.042 ----- ----- ----- -0.706 RESID 23 (A): ----- 0.117 ----- ----- ----- -0.353 RESID 24 (N): ----- 0.148 ----- ----- ----- -0.546 RESID 25 (L): ----- -0.232 ----- ----- ----- 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: 0.227 ppm Count: 25 Average Difference: 0.129 +/- 0.190 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: 0.512 ppm Count: 23 Average Difference: 0.091 +/- 0.515 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.509 -0.245 RESID 2 (L): H 7.973 7.973 8.008 -0.035 RESID 3 (E): HA 4.077 4.077 4.053 0.024 RESID 3 (E): H 7.821 7.821 8.612 -0.791 RESID 4 (K): HA 4.080 4.080 3.998 0.082 RESID 4 (K): H 7.868 7.868 8.029 -0.161 RESID 5 (W): HA 4.481 4.481 4.456 0.025 RESID 5 (W): H 8.234 8.234 7.782 0.452 RESID 6 (R): HA 3.802 3.802 4.122 -0.320 RESID 6 (R): H 8.294 8.294 7.674 0.620 RESID 7 (N): HA 4.490 4.490 4.770 -0.280 RESID 7 (N): H 7.974 7.974 7.606 0.368 RESID 8 (L): HA 4.139 4.139 4.115 0.024 RESID 8 (L): H 8.121 8.121 7.800 0.321 RESID 9 (C): HA 3.937 3.937 4.249 -0.312 RESID 9 (C): H 8.121 8.121 7.909 0.212 RESID 10 (G): H 7.844 7.844 8.382 -0.538 RESID 11 (V): HA 3.942 3.942 4.325 -0.383 RESID 11 (V): H 7.614 7.614 7.704 -0.090 RESID 12 (V): HA 3.845 3.845 4.067 -0.222 RESID 12 (V): H 7.842 7.842 8.186 -0.344 RESID 13 (K): HA 4.245 4.245 4.488 -0.243 RESID 13 (K): H 7.893 7.893 7.484 0.409 RESID 14 (N): HA 4.933 4.933 5.078 -0.145 RESID 14 (N): H 7.641 7.641 7.842 -0.201 RESID 15 (P): HA 4.334 4.334 4.770 -0.436 RESID 16 (K): HA 4.177 4.177 4.110 0.067 RESID 16 (K): H 8.064 8.064 8.207 -0.143 RESID 17 (R): HA 4.174 4.174 4.326 -0.152 RESID 17 (R): H 7.925 7.925 7.742 0.183 RESID 18 (R): HA 4.191 4.191 4.184 0.007 RESID 18 (R): H 7.743 7.743 8.006 -0.263 RESID 19 (F): HA 4.535 4.535 4.498 0.037 RESID 19 (F): H 7.929 7.929 8.114 -0.185 RESID 20 (R): HA 4.176 4.176 4.203 -0.027 RESID 20 (R): H 7.894 7.894 8.535 -0.641 RESID 21 (F): HA 4.568 4.568 4.747 -0.179 RESID 21 (F): H 7.983 7.983 8.244 -0.261 RESID 22 (T): HA 4.246 4.246 4.147 0.099 RESID 22 (T): H 7.984 7.984 7.862 0.122 RESID 23 (A): HA 4.253 4.253 4.130 0.123 RESID 23 (A): H 7.776 7.776 8.358 -0.582 RESID 24 (N): HA 4.658 4.658 4.890 -0.232 RESID 24 (N): H 8.120 8.120 7.864 0.256 RESID 25 (L): HA 4.325 4.325 4.399 -0.074 RESID 25 (L): H 7.968 7.968 8.564 -0.596 N HA C CA CB H RESID 3 (E): ----- 0.024 ----- ----- ----- -0.791 RESID 4 (K): ----- 0.082 ----- ----- ----- -0.161 RESID 5 (W): ----- 0.025 ----- ----- ----- 0.452 RESID 6 (R): ----- -0.320 ----- ----- ----- 0.620 RESID 7 (N): ----- -0.280 ----- ----- ----- 0.368 RESID 8 (L): ----- 0.024 ----- ----- ----- 0.321 RESID 9 (C): ----- -0.312 ----- ----- ----- 0.212 RESID 10 (G): ----- ----- ----- ----- ----- -0.538 RESID 11 (V): ----- -0.383 ----- ----- ----- -0.090 RESID 12 (V): ----- -0.222 ----- ----- ----- -0.344 RESID 13 (K): ----- -0.243 ----- ----- ----- 0.409 RESID 14 (N): ----- -0.145 ----- ----- ----- -0.201 RESID 15 (P): ----- -0.436 ----- ----- ----- ----- RESID 16 (K): ----- 0.067 ----- ----- ----- -0.143 RESID 17 (R): ----- -0.152 ----- ----- ----- 0.183 RESID 18 (R): ----- 0.007 ----- ----- ----- -0.263 RESID 19 (F): ----- 0.037 ----- ----- ----- -0.185 RESID 20 (R): ----- -0.027 ----- ----- ----- -0.641 RESID 21 (F): ----- -0.179 ----- ----- ----- -0.261 RESID 22 (T): ----- 0.099 ----- ----- ----- 0.122 RESID 23 (A): ----- 0.123 ----- ----- ----- -0.582 RESID 24 (N): ----- -0.232 ----- ----- ----- 0.256 RESID 25 (L): ----- -0.074 ----- ----- ----- -0.596 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 25 Average Difference: 0.110 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 23 Average Difference: 0.082 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.907 -0.643 RESID 2 (L): H 7.973 7.973 8.352 -0.379 RESID 3 (E): HA 4.077 4.077 4.011 0.066 RESID 3 (E): H 7.821 7.821 8.542 -0.721 RESID 4 (K): HA 4.080 4.080 4.003 0.077 RESID 4 (K): H 7.868 7.868 7.988 -0.120 RESID 5 (W): HA 4.481 4.481 4.418 0.063 RESID 5 (W): H 8.234 8.234 7.314 0.920 RESID 6 (R): HA 3.802 3.802 4.183 -0.381 RESID 6 (R): H 8.294 8.294 7.991 0.303 RESID 7 (N): HA 4.490 4.490 4.711 -0.221 RESID 7 (N): H 7.974 7.974 7.671 0.303 RESID 8 (L): HA 4.139 4.139 4.200 -0.061 RESID 8 (L): H 8.121 8.121 7.886 0.235 RESID 9 (C): HA 3.937 3.937 4.233 -0.296 RESID 9 (C): H 8.121 8.121 7.825 0.296 RESID 10 (G): H 7.844 7.844 7.720 0.124 RESID 11 (V): HA 3.942 3.942 4.336 -0.394 RESID 11 (V): H 7.614 7.614 7.596 0.018 RESID 12 (V): HA 3.845 3.845 4.063 -0.218 RESID 12 (V): H 7.842 7.842 7.649 0.193 RESID 13 (K): HA 4.245 4.245 4.506 -0.261 RESID 13 (K): H 7.893 7.893 7.448 0.445 RESID 14 (N): HA 4.933 4.933 5.166 -0.233 RESID 14 (N): H 7.641 7.641 7.664 -0.023 RESID 15 (P): HA 4.334 4.334 4.549 -0.215 RESID 16 (K): HA 4.177 4.177 4.077 0.100 RESID 16 (K): H 8.064 8.064 8.264 -0.200 RESID 17 (R): HA 4.174 4.174 4.366 -0.192 RESID 17 (R): H 7.925 7.925 7.560 0.365 RESID 18 (R): HA 4.191 4.191 4.180 0.011 RESID 18 (R): H 7.743 7.743 8.019 -0.276 RESID 19 (F): HA 4.535 4.535 4.541 -0.006 RESID 19 (F): H 7.929 7.929 8.084 -0.155 RESID 20 (R): HA 4.176 4.176 4.181 -0.005 RESID 20 (R): H 7.894 7.894 8.439 -0.545 RESID 21 (F): HA 4.568 4.568 4.826 -0.258 RESID 21 (F): H 7.983 7.983 8.127 -0.144 RESID 22 (T): HA 4.246 4.246 4.085 0.161 RESID 22 (T): H 7.984 7.984 8.098 -0.114 RESID 23 (A): HA 4.253 4.253 4.051 0.202 RESID 23 (A): H 7.776 7.776 8.487 -0.711 RESID 24 (N): HA 4.658 4.658 4.347 0.311 RESID 24 (N): H 8.120 8.120 8.404 -0.284 RESID 25 (L): HA 4.325 4.325 4.543 -0.218 RESID 25 (L): H 7.968 7.968 7.548 0.420 N HA C CA CB H RESID 3 (E): ----- 0.066 ----- ----- ----- -0.721 RESID 4 (K): ----- 0.077 ----- ----- ----- -0.120 RESID 5 (W): ----- 0.063 ----- ----- ----- 0.920 RESID 6 (R): ----- -0.381 ----- ----- ----- 0.303 RESID 7 (N): ----- -0.221 ----- ----- ----- 0.303 RESID 8 (L): ----- -0.061 ----- ----- ----- 0.235 RESID 9 (C): ----- -0.296 ----- ----- ----- 0.296 RESID 10 (G): ----- ----- ----- ----- ----- 0.124 RESID 11 (V): ----- -0.394 ----- ----- ----- 0.018 RESID 12 (V): ----- -0.218 ----- ----- ----- 0.193 RESID 13 (K): ----- -0.261 ----- ----- ----- 0.445 RESID 14 (N): ----- -0.233 ----- ----- ----- -0.023 RESID 15 (P): ----- -0.215 ----- ----- ----- ----- RESID 16 (K): ----- 0.100 ----- ----- ----- -0.200 RESID 17 (R): ----- -0.192 ----- ----- ----- 0.365 RESID 18 (R): ----- 0.011 ----- ----- ----- -0.276 RESID 19 (F): ----- -0.006 ----- ----- ----- -0.155 RESID 20 (R): ----- -0.005 ----- ----- ----- -0.545 RESID 21 (F): ----- -0.258 ----- ----- ----- -0.144 RESID 22 (T): ----- 0.161 ----- ----- ----- -0.114 RESID 23 (A): ----- 0.202 ----- ----- ----- -0.711 RESID 24 (N): ----- 0.311 ----- ----- ----- -0.284 RESID 25 (L): ----- -0.218 ----- ----- ----- 0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 25 Average Difference: 0.105 +/- 0.217 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: 0.388 ppm Count: 23 Average Difference: 0.002 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.454 -0.190 RESID 2 (L): H 7.973 7.973 8.532 -0.559 RESID 3 (E): HA 4.077 4.077 4.033 0.044 RESID 3 (E): H 7.821 7.821 8.656 -0.835 RESID 4 (K): HA 4.080 4.080 4.077 0.003 RESID 4 (K): H 7.868 7.868 7.310 0.558 RESID 5 (W): HA 4.481 4.481 4.443 0.038 RESID 5 (W): H 8.234 8.234 7.165 1.069 RESID 6 (R): HA 3.802 3.802 4.137 -0.335 RESID 6 (R): H 8.294 8.294 8.520 -0.226 RESID 7 (N): HA 4.490 4.490 4.684 -0.194 RESID 7 (N): H 7.974 7.974 7.604 0.370 RESID 8 (L): HA 4.139 4.139 4.154 -0.015 RESID 8 (L): H 8.121 8.121 7.862 0.259 RESID 9 (C): HA 3.937 3.937 4.027 -0.090 RESID 9 (C): H 8.121 8.121 7.815 0.306 RESID 10 (G): H 7.844 7.844 8.319 -0.475 RESID 11 (V): HA 3.942 3.942 3.973 -0.031 RESID 11 (V): H 7.614 7.614 7.935 -0.321 RESID 12 (V): HA 3.845 3.845 3.530 0.315 RESID 12 (V): H 7.842 7.842 7.769 0.073 RESID 13 (K): HA 4.245 4.245 4.354 -0.109 RESID 13 (K): H 7.893 7.893 7.912 -0.019 RESID 14 (N): HA 4.933 4.933 5.172 -0.239 RESID 14 (N): H 7.641 7.641 7.570 0.071 RESID 15 (P): HA 4.334 4.334 4.603 -0.269 RESID 16 (K): HA 4.177 4.177 4.138 0.039 RESID 16 (K): H 8.064 8.064 8.040 0.024 RESID 17 (R): HA 4.174 4.174 4.357 -0.183 RESID 17 (R): H 7.925 7.925 7.620 0.305 RESID 18 (R): HA 4.191 4.191 4.234 -0.043 RESID 18 (R): H 7.743 7.743 7.901 -0.158 RESID 19 (F): HA 4.535 4.535 4.774 -0.239 RESID 19 (F): H 7.929 7.929 8.476 -0.547 RESID 20 (R): HA 4.176 4.176 4.320 -0.144 RESID 20 (R): H 7.894 7.894 8.716 -0.822 RESID 21 (F): HA 4.568 4.568 5.051 -0.483 RESID 21 (F): H 7.983 7.983 7.793 0.190 RESID 22 (T): HA 4.246 4.246 4.198 0.048 RESID 22 (T): H 7.984 7.984 8.730 -0.746 RESID 23 (A): HA 4.253 4.253 4.076 0.177 RESID 23 (A): H 7.776 7.776 8.267 -0.491 RESID 24 (N): HA 4.658 4.658 4.444 0.214 RESID 24 (N): H 8.120 8.120 8.231 -0.111 RESID 25 (L): HA 4.325 4.325 4.518 -0.193 RESID 25 (L): H 7.968 7.968 7.646 0.322 N HA C CA CB H RESID 3 (E): ----- 0.044 ----- ----- ----- -0.835 RESID 4 (K): ----- 0.003 ----- ----- ----- 0.558 RESID 5 (W): ----- 0.038 ----- ----- ----- 1.069 RESID 6 (R): ----- -0.335 ----- ----- ----- -0.226 RESID 7 (N): ----- -0.194 ----- ----- ----- 0.370 RESID 8 (L): ----- -0.015 ----- ----- ----- 0.259 RESID 9 (C): ----- -0.090 ----- ----- ----- 0.306 RESID 10 (G): ----- ----- ----- ----- ----- -0.475 RESID 11 (V): ----- -0.031 ----- ----- ----- -0.321 RESID 12 (V): ----- 0.315 ----- ----- ----- 0.073 RESID 13 (K): ----- -0.109 ----- ----- ----- -0.019 RESID 14 (N): ----- -0.239 ----- ----- ----- 0.071 RESID 15 (P): ----- -0.269 ----- ----- ----- ----- RESID 16 (K): ----- 0.039 ----- ----- ----- 0.024 RESID 17 (R): ----- -0.183 ----- ----- ----- 0.305 RESID 18 (R): ----- -0.043 ----- ----- ----- -0.158 RESID 19 (F): ----- -0.239 ----- ----- ----- -0.547 RESID 20 (R): ----- -0.144 ----- ----- ----- -0.822 RESID 21 (F): ----- -0.483 ----- ----- ----- 0.190 RESID 22 (T): ----- 0.048 ----- ----- ----- -0.746 RESID 23 (A): ----- 0.177 ----- ----- ----- -0.491 RESID 24 (N): ----- 0.214 ----- ----- ----- -0.111 RESID 25 (L): ----- -0.193 ----- ----- ----- 0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 25 Average Difference: 0.062 +/- 0.190 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: 0.475 ppm Count: 23 Average Difference: 0.077 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.394 -0.130 RESID 2 (L): H 7.973 7.973 8.144 -0.171 RESID 3 (E): HA 4.077 4.077 3.995 0.082 RESID 3 (E): H 7.821 7.821 8.777 -0.956 RESID 4 (K): HA 4.080 4.080 3.954 0.126 RESID 4 (K): H 7.868 7.868 7.129 0.739 RESID 5 (W): HA 4.481 4.481 4.497 -0.016 RESID 5 (W): H 8.234 8.234 7.884 0.350 RESID 6 (R): HA 3.802 3.802 4.248 -0.446 RESID 6 (R): H 8.294 8.294 7.976 0.318 RESID 7 (N): HA 4.490 4.490 4.669 -0.179 RESID 7 (N): H 7.974 7.974 7.820 0.154 RESID 8 (L): HA 4.139 4.139 4.169 -0.030 RESID 8 (L): H 8.121 8.121 7.665 0.456 RESID 9 (C): HA 3.937 3.937 4.170 -0.233 RESID 9 (C): H 8.121 8.121 7.852 0.269 RESID 10 (G): H 7.844 7.844 8.178 -0.334 RESID 11 (V): HA 3.942 3.942 4.287 -0.345 RESID 11 (V): H 7.614 7.614 7.636 -0.022 RESID 12 (V): HA 3.845 3.845 4.162 -0.317 RESID 12 (V): H 7.842 7.842 7.845 -0.003 RESID 13 (K): HA 4.245 4.245 4.542 -0.297 RESID 13 (K): H 7.893 7.893 7.629 0.264 RESID 14 (N): HA 4.933 4.933 5.215 -0.282 RESID 14 (N): H 7.641 7.641 7.484 0.157 RESID 15 (P): HA 4.334 4.334 4.370 -0.036 RESID 16 (K): HA 4.177 4.177 4.129 0.048 RESID 16 (K): H 8.064 8.064 8.428 -0.364 RESID 17 (R): HA 4.174 4.174 4.471 -0.297 RESID 17 (R): H 7.925 7.925 7.668 0.257 RESID 18 (R): HA 4.191 4.191 4.655 -0.464 RESID 18 (R): H 7.743 7.743 8.154 -0.411 RESID 19 (F): HA 4.535 4.535 4.451 0.084 RESID 19 (F): H 7.929 7.929 8.268 -0.339 RESID 20 (R): HA 4.176 4.176 3.874 0.302 RESID 20 (R): H 7.894 7.894 8.406 -0.512 RESID 21 (F): HA 4.568 4.568 4.797 -0.229 RESID 21 (F): H 7.983 7.983 8.386 -0.403 RESID 22 (T): HA 4.246 4.246 4.103 0.143 RESID 22 (T): H 7.984 7.984 8.464 -0.480 RESID 23 (A): HA 4.253 4.253 4.129 0.124 RESID 23 (A): H 7.776 7.776 8.313 -0.537 RESID 24 (N): HA 4.658 4.658 4.645 0.013 RESID 24 (N): H 8.120 8.120 8.592 -0.472 RESID 25 (L): HA 4.325 4.325 4.829 -0.504 RESID 25 (L): H 7.968 7.968 7.768 0.200 N HA C CA CB H RESID 3 (E): ----- 0.082 ----- ----- ----- -0.956 RESID 4 (K): ----- 0.126 ----- ----- ----- 0.739 RESID 5 (W): ----- -0.016 ----- ----- ----- 0.350 RESID 6 (R): ----- -0.446 ----- ----- ----- 0.318 RESID 7 (N): ----- -0.179 ----- ----- ----- 0.154 RESID 8 (L): ----- -0.030 ----- ----- ----- 0.456 RESID 9 (C): ----- -0.233 ----- ----- ----- 0.269 RESID 10 (G): ----- ----- ----- ----- ----- -0.334 RESID 11 (V): ----- -0.345 ----- ----- ----- -0.022 RESID 12 (V): ----- -0.317 ----- ----- ----- -0.003 RESID 13 (K): ----- -0.297 ----- ----- ----- 0.264 RESID 14 (N): ----- -0.282 ----- ----- ----- 0.157 RESID 15 (P): ----- -0.036 ----- ----- ----- ----- RESID 16 (K): ----- 0.048 ----- ----- ----- -0.364 RESID 17 (R): ----- -0.297 ----- ----- ----- 0.257 RESID 18 (R): ----- -0.464 ----- ----- ----- -0.411 RESID 19 (F): ----- 0.084 ----- ----- ----- -0.339 RESID 20 (R): ----- 0.302 ----- ----- ----- -0.512 RESID 21 (F): ----- -0.229 ----- ----- ----- -0.403 RESID 22 (T): ----- 0.143 ----- ----- ----- -0.480 RESID 23 (A): ----- 0.124 ----- ----- ----- -0.537 RESID 24 (N): ----- 0.013 ----- ----- ----- -0.472 RESID 25 (L): ----- -0.504 ----- ----- ----- 0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 25 Average Difference: 0.118 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 23 Average Difference: 0.080 +/- 0.414 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.514 -0.250 RESID 2 (L): H 7.973 7.973 8.004 -0.031 RESID 3 (E): HA 4.077 4.077 4.012 0.065 RESID 3 (E): H 7.821 7.821 8.659 -0.838 RESID 4 (K): HA 4.080 4.080 3.963 0.117 RESID 4 (K): H 7.868 7.868 8.049 -0.181 RESID 5 (W): HA 4.481 4.481 4.539 -0.058 RESID 5 (W): H 8.234 8.234 7.740 0.494 RESID 6 (R): HA 3.802 3.802 4.261 -0.459 RESID 6 (R): H 8.294 8.294 7.803 0.491 RESID 7 (N): HA 4.490 4.490 4.738 -0.248 RESID 7 (N): H 7.974 7.974 7.868 0.106 RESID 8 (L): HA 4.139 4.139 4.280 -0.141 RESID 8 (L): H 8.121 8.121 7.714 0.407 RESID 9 (C): HA 3.937 3.937 4.187 -0.250 RESID 9 (C): H 8.121 8.121 7.599 0.522 RESID 10 (G): H 7.844 7.844 8.298 -0.454 RESID 11 (V): HA 3.942 3.942 4.301 -0.359 RESID 11 (V): H 7.614 7.614 7.584 0.030 RESID 12 (V): HA 3.845 3.845 4.002 -0.157 RESID 12 (V): H 7.842 7.842 7.576 0.266 RESID 13 (K): HA 4.245 4.245 4.487 -0.242 RESID 13 (K): H 7.893 7.893 7.437 0.456 RESID 14 (N): HA 4.933 4.933 5.136 -0.203 RESID 14 (N): H 7.641 7.641 7.621 0.020 RESID 15 (P): HA 4.334 4.334 4.710 -0.376 RESID 16 (K): HA 4.177 4.177 4.190 -0.013 RESID 16 (K): H 8.064 8.064 8.193 -0.129 RESID 17 (R): HA 4.174 4.174 4.360 -0.186 RESID 17 (R): H 7.925 7.925 7.588 0.337 RESID 18 (R): HA 4.191 4.191 4.290 -0.099 RESID 18 (R): H 7.743 7.743 7.957 -0.214 RESID 19 (F): HA 4.535 4.535 4.589 -0.054 RESID 19 (F): H 7.929 7.929 8.153 -0.224 RESID 20 (R): HA 4.176 4.176 4.333 -0.157 RESID 20 (R): H 7.894 7.894 8.670 -0.776 RESID 21 (F): HA 4.568 4.568 5.067 -0.499 RESID 21 (F): H 7.983 7.983 7.853 0.130 RESID 22 (T): HA 4.246 4.246 4.187 0.059 RESID 22 (T): H 7.984 7.984 8.663 -0.679 RESID 23 (A): HA 4.253 4.253 4.112 0.141 RESID 23 (A): H 7.776 7.776 8.363 -0.587 RESID 24 (N): HA 4.658 4.658 4.815 -0.157 RESID 24 (N): H 8.120 8.120 8.554 -0.434 RESID 25 (L): HA 4.325 4.325 4.593 -0.268 RESID 25 (L): H 7.968 7.968 8.161 -0.193 N HA C CA CB H RESID 3 (E): ----- 0.065 ----- ----- ----- -0.838 RESID 4 (K): ----- 0.117 ----- ----- ----- -0.181 RESID 5 (W): ----- -0.058 ----- ----- ----- 0.494 RESID 6 (R): ----- -0.459 ----- ----- ----- 0.491 RESID 7 (N): ----- -0.248 ----- ----- ----- 0.106 RESID 8 (L): ----- -0.141 ----- ----- ----- 0.407 RESID 9 (C): ----- -0.250 ----- ----- ----- 0.522 RESID 10 (G): ----- ----- ----- ----- ----- -0.454 RESID 11 (V): ----- -0.359 ----- ----- ----- 0.030 RESID 12 (V): ----- -0.157 ----- ----- ----- 0.266 RESID 13 (K): ----- -0.242 ----- ----- ----- 0.456 RESID 14 (N): ----- -0.203 ----- ----- ----- 0.020 RESID 15 (P): ----- -0.376 ----- ----- ----- ----- RESID 16 (K): ----- -0.013 ----- ----- ----- -0.129 RESID 17 (R): ----- -0.186 ----- ----- ----- 0.337 RESID 18 (R): ----- -0.099 ----- ----- ----- -0.214 RESID 19 (F): ----- -0.054 ----- ----- ----- -0.224 RESID 20 (R): ----- -0.157 ----- ----- ----- -0.776 RESID 21 (F): ----- -0.499 ----- ----- ----- 0.130 RESID 22 (T): ----- 0.059 ----- ----- ----- -0.679 RESID 23 (A): ----- 0.141 ----- ----- ----- -0.587 RESID 24 (N): ----- -0.157 ----- ----- ----- -0.434 RESID 25 (L): ----- -0.268 ----- ----- ----- -0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 25 Average Difference: 0.157 +/- 0.167 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: 0.419 ppm Count: 23 Average Difference: 0.064 +/- 0.423 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.481 -0.217 RESID 2 (L): H 7.973 7.973 8.196 -0.223 RESID 3 (E): HA 4.077 4.077 3.975 0.102 RESID 3 (E): H 7.821 7.821 8.836 -1.015 RESID 4 (K): HA 4.080 4.080 4.012 0.068 RESID 4 (K): H 7.868 7.868 7.204 0.664 RESID 5 (W): HA 4.481 4.481 4.475 0.006 RESID 5 (W): H 8.234 8.234 7.178 1.056 RESID 6 (R): HA 3.802 3.802 4.198 -0.396 RESID 6 (R): H 8.294 8.294 8.149 0.145 RESID 7 (N): HA 4.490 4.490 4.759 -0.269 RESID 7 (N): H 7.974 7.974 7.627 0.347 RESID 8 (L): HA 4.139 4.139 4.191 -0.052 RESID 8 (L): H 8.121 8.121 7.823 0.298 RESID 9 (C): HA 3.937 3.937 4.192 -0.255 RESID 9 (C): H 8.121 8.121 7.740 0.381 RESID 10 (G): H 7.844 7.844 7.598 0.246 RESID 11 (V): HA 3.942 3.942 4.333 -0.391 RESID 11 (V): H 7.614 7.614 7.609 0.005 RESID 12 (V): HA 3.845 3.845 3.946 -0.101 RESID 12 (V): H 7.842 7.842 7.728 0.114 RESID 13 (K): HA 4.245 4.245 4.431 -0.186 RESID 13 (K): H 7.893 7.893 7.352 0.541 RESID 14 (N): HA 4.933 4.933 5.134 -0.201 RESID 14 (N): H 7.641 7.641 7.612 0.029 RESID 15 (P): HA 4.334 4.334 4.515 -0.181 RESID 16 (K): HA 4.177 4.177 4.093 0.084 RESID 16 (K): H 8.064 8.064 8.438 -0.374 RESID 17 (R): HA 4.174 4.174 4.464 -0.290 RESID 17 (R): H 7.925 7.925 7.804 0.121 RESID 18 (R): HA 4.191 4.191 4.741 -0.550 RESID 18 (R): H 7.743 7.743 8.072 -0.329 RESID 19 (F): HA 4.535 4.535 4.682 -0.147 RESID 19 (F): H 7.929 7.929 8.599 -0.670 RESID 20 (R): HA 4.176 4.176 3.880 0.296 RESID 20 (R): H 7.894 7.894 8.361 -0.467 RESID 21 (F): HA 4.568 4.568 4.667 -0.099 RESID 21 (F): H 7.983 7.983 8.329 -0.346 RESID 22 (T): HA 4.246 4.246 4.071 0.175 RESID 22 (T): H 7.984 7.984 8.331 -0.347 RESID 23 (A): HA 4.253 4.253 4.170 0.083 RESID 23 (A): H 7.776 7.776 8.376 -0.600 RESID 24 (N): HA 4.658 4.658 4.734 -0.076 RESID 24 (N): H 8.120 8.120 8.001 0.119 RESID 25 (L): HA 4.325 4.325 4.539 -0.214 RESID 25 (L): H 7.968 7.968 8.439 -0.471 N HA C CA CB H RESID 3 (E): ----- 0.102 ----- ----- ----- -1.015 RESID 4 (K): ----- 0.068 ----- ----- ----- 0.664 RESID 5 (W): ----- 0.006 ----- ----- ----- 1.056 RESID 6 (R): ----- -0.396 ----- ----- ----- 0.145 RESID 7 (N): ----- -0.269 ----- ----- ----- 0.347 RESID 8 (L): ----- -0.052 ----- ----- ----- 0.298 RESID 9 (C): ----- -0.255 ----- ----- ----- 0.381 RESID 10 (G): ----- ----- ----- ----- ----- 0.246 RESID 11 (V): ----- -0.391 ----- ----- ----- 0.005 RESID 12 (V): ----- -0.101 ----- ----- ----- 0.114 RESID 13 (K): ----- -0.186 ----- ----- ----- 0.541 RESID 14 (N): ----- -0.201 ----- ----- ----- 0.029 RESID 15 (P): ----- -0.181 ----- ----- ----- ----- RESID 16 (K): ----- 0.084 ----- ----- ----- -0.374 RESID 17 (R): ----- -0.290 ----- ----- ----- 0.121 RESID 18 (R): ----- -0.550 ----- ----- ----- -0.329 RESID 19 (F): ----- -0.147 ----- ----- ----- -0.670 RESID 20 (R): ----- 0.296 ----- ----- ----- -0.467 RESID 21 (F): ----- -0.099 ----- ----- ----- -0.346 RESID 22 (T): ----- 0.175 ----- ----- ----- -0.347 RESID 23 (A): ----- 0.083 ----- ----- ----- -0.600 RESID 24 (N): ----- -0.076 ----- ----- ----- 0.119 RESID 25 (L): ----- -0.214 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: 0.117 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 23 Average Difference: 0.034 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.376 -0.112 RESID 2 (L): H 7.973 7.973 8.518 -0.545 RESID 3 (E): HA 4.077 4.077 3.982 0.095 RESID 3 (E): H 7.821 7.821 8.813 -0.992 RESID 4 (K): HA 4.080 4.080 4.058 0.022 RESID 4 (K): H 7.868 7.868 7.286 0.582 RESID 5 (W): HA 4.481 4.481 4.473 0.008 RESID 5 (W): H 8.234 8.234 6.734 1.500 RESID 6 (R): HA 3.802 3.802 4.209 -0.407 RESID 6 (R): H 8.294 8.294 8.389 -0.095 RESID 7 (N): HA 4.490 4.490 4.711 -0.221 RESID 7 (N): H 7.974 7.974 7.749 0.225 RESID 8 (L): HA 4.139 4.139 4.166 -0.027 RESID 8 (L): H 8.121 8.121 7.860 0.261 RESID 9 (C): HA 3.937 3.937 4.172 -0.235 RESID 9 (C): H 8.121 8.121 7.987 0.134 RESID 10 (G): H 7.844 7.844 7.662 0.182 RESID 11 (V): HA 3.942 3.942 4.230 -0.288 RESID 11 (V): H 7.614 7.614 7.977 -0.363 RESID 12 (V): HA 3.845 3.845 3.745 0.100 RESID 12 (V): H 7.842 7.842 8.307 -0.465 RESID 13 (K): HA 4.245 4.245 4.525 -0.280 RESID 13 (K): H 7.893 7.893 7.494 0.399 RESID 14 (N): HA 4.933 4.933 5.146 -0.213 RESID 14 (N): H 7.641 7.641 7.646 -0.005 RESID 15 (P): HA 4.334 4.334 4.465 -0.131 RESID 16 (K): HA 4.177 4.177 4.034 0.143 RESID 16 (K): H 8.064 8.064 8.223 -0.159 RESID 17 (R): HA 4.174 4.174 4.347 -0.173 RESID 17 (R): H 7.925 7.925 7.495 0.430 RESID 18 (R): HA 4.191 4.191 4.585 -0.394 RESID 18 (R): H 7.743 7.743 8.159 -0.416 RESID 19 (F): HA 4.535 4.535 4.239 0.296 RESID 19 (F): H 7.929 7.929 8.623 -0.694 RESID 20 (R): HA 4.176 4.176 3.756 0.420 RESID 20 (R): H 7.894 7.894 8.371 -0.477 RESID 21 (F): HA 4.568 4.568 4.659 -0.091 RESID 21 (F): H 7.983 7.983 7.990 -0.007 RESID 22 (T): HA 4.246 4.246 4.118 0.128 RESID 22 (T): H 7.984 7.984 8.074 -0.090 RESID 23 (A): HA 4.253 4.253 4.025 0.228 RESID 23 (A): H 7.776 7.776 8.139 -0.363 RESID 24 (N): HA 4.658 4.658 4.695 -0.037 RESID 24 (N): H 8.120 8.120 7.971 0.149 RESID 25 (L): HA 4.325 4.325 4.551 -0.226 RESID 25 (L): H 7.968 7.968 8.444 -0.476 N HA C CA CB H RESID 3 (E): ----- 0.095 ----- ----- ----- -0.992 RESID 4 (K): ----- 0.022 ----- ----- ----- 0.582 RESID 5 (W): ----- 0.008 ----- ----- ----- 1.500 RESID 6 (R): ----- -0.407 ----- ----- ----- -0.095 RESID 7 (N): ----- -0.221 ----- ----- ----- 0.225 RESID 8 (L): ----- -0.027 ----- ----- ----- 0.261 RESID 9 (C): ----- -0.235 ----- ----- ----- 0.134 RESID 10 (G): ----- ----- ----- ----- ----- 0.182 RESID 11 (V): ----- -0.288 ----- ----- ----- -0.363 RESID 12 (V): ----- 0.100 ----- ----- ----- -0.465 RESID 13 (K): ----- -0.280 ----- ----- ----- 0.399 RESID 14 (N): ----- -0.213 ----- ----- ----- -0.005 RESID 15 (P): ----- -0.131 ----- ----- ----- ----- RESID 16 (K): ----- 0.143 ----- ----- ----- -0.159 RESID 17 (R): ----- -0.173 ----- ----- ----- 0.430 RESID 18 (R): ----- -0.394 ----- ----- ----- -0.416 RESID 19 (F): ----- 0.296 ----- ----- ----- -0.694 RESID 20 (R): ----- 0.420 ----- ----- ----- -0.477 RESID 21 (F): ----- -0.091 ----- ----- ----- -0.007 RESID 22 (T): ----- 0.128 ----- ----- ----- -0.090 RESID 23 (A): ----- 0.228 ----- ----- ----- -0.363 RESID 24 (N): ----- -0.037 ----- ----- ----- 0.149 RESID 25 (L): ----- -0.226 ----- ----- ----- -0.476 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 25 Average Difference: 0.052 +/- 0.210 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: 0.512 ppm Count: 23 Average Difference: 0.056 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.442 -0.178 RESID 2 (L): H 7.973 7.973 8.118 -0.145 RESID 3 (E): HA 4.077 4.077 4.023 0.054 RESID 3 (E): H 7.821 7.821 8.754 -0.933 RESID 4 (K): HA 4.080 4.080 3.969 0.111 RESID 4 (K): H 7.868 7.868 7.094 0.774 RESID 5 (W): HA 4.481 4.481 4.535 -0.054 RESID 5 (W): H 8.234 8.234 7.745 0.489 RESID 6 (R): HA 3.802 3.802 4.275 -0.473 RESID 6 (R): H 8.294 8.294 7.801 0.493 RESID 7 (N): HA 4.490 4.490 4.741 -0.251 RESID 7 (N): H 7.974 7.974 7.832 0.142 RESID 8 (L): HA 4.139 4.139 4.236 -0.097 RESID 8 (L): H 8.121 8.121 7.637 0.484 RESID 9 (C): HA 3.937 3.937 4.176 -0.239 RESID 9 (C): H 8.121 8.121 7.718 0.403 RESID 10 (G): H 7.844 7.844 8.410 -0.566 RESID 11 (V): HA 3.942 3.942 4.340 -0.398 RESID 11 (V): H 7.614 7.614 7.639 -0.025 RESID 12 (V): HA 3.845 3.845 3.286 0.559 RESID 12 (V): H 7.842 7.842 7.614 0.228 RESID 13 (K): HA 4.245 4.245 4.522 -0.277 RESID 13 (K): H 7.893 7.893 7.374 0.519 RESID 14 (N): HA 4.933 4.933 5.182 -0.249 RESID 14 (N): H 7.641 7.641 7.814 -0.172 RESID 15 (P): HA 4.334 4.334 4.595 -0.261 RESID 16 (K): HA 4.177 4.177 4.139 0.038 RESID 16 (K): H 8.064 8.064 8.277 -0.213 RESID 17 (R): HA 4.174 4.174 4.323 -0.149 RESID 17 (R): H 7.925 7.925 7.641 0.284 RESID 18 (R): HA 4.191 4.191 4.352 -0.161 RESID 18 (R): H 7.743 7.743 8.084 -0.341 RESID 19 (F): HA 4.535 4.535 4.599 -0.064 RESID 19 (F): H 7.929 7.929 8.207 -0.278 RESID 20 (R): HA 4.176 4.176 4.133 0.043 RESID 20 (R): H 7.894 7.894 8.449 -0.555 RESID 21 (F): HA 4.568 4.568 4.626 -0.058 RESID 21 (F): H 7.983 7.983 8.239 -0.256 RESID 22 (T): HA 4.246 4.246 4.014 0.232 RESID 22 (T): H 7.984 7.984 8.337 -0.353 RESID 23 (A): HA 4.253 4.253 4.063 0.190 RESID 23 (A): H 7.776 7.776 8.216 -0.440 RESID 24 (N): HA 4.658 4.658 4.741 -0.083 RESID 24 (N): H 8.120 8.120 7.960 0.160 RESID 25 (L): HA 4.325 4.325 4.336 -0.011 RESID 25 (L): H 7.968 7.968 8.416 -0.448 N HA C CA CB H RESID 3 (E): ----- 0.054 ----- ----- ----- -0.933 RESID 4 (K): ----- 0.111 ----- ----- ----- 0.774 RESID 5 (W): ----- -0.054 ----- ----- ----- 0.489 RESID 6 (R): ----- -0.473 ----- ----- ----- 0.493 RESID 7 (N): ----- -0.251 ----- ----- ----- 0.142 RESID 8 (L): ----- -0.097 ----- ----- ----- 0.484 RESID 9 (C): ----- -0.239 ----- ----- ----- 0.403 RESID 10 (G): ----- ----- ----- ----- ----- -0.566 RESID 11 (V): ----- -0.398 ----- ----- ----- -0.025 RESID 12 (V): ----- 0.559 ----- ----- ----- 0.228 RESID 13 (K): ----- -0.277 ----- ----- ----- 0.519 RESID 14 (N): ----- -0.249 ----- ----- ----- -0.172 RESID 15 (P): ----- -0.261 ----- ----- ----- ----- RESID 16 (K): ----- 0.038 ----- ----- ----- -0.213 RESID 17 (R): ----- -0.149 ----- ----- ----- 0.284 RESID 18 (R): ----- -0.161 ----- ----- ----- -0.341 RESID 19 (F): ----- -0.064 ----- ----- ----- -0.278 RESID 20 (R): ----- 0.043 ----- ----- ----- -0.555 RESID 21 (F): ----- -0.058 ----- ----- ----- -0.256 RESID 22 (T): ----- 0.232 ----- ----- ----- -0.353 RESID 23 (A): ----- 0.190 ----- ----- ----- -0.440 RESID 24 (N): ----- -0.083 ----- ----- ----- 0.160 RESID 25 (L): ----- -0.011 ----- ----- ----- -0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: 0.075 +/- 0.214 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: 23 Average Difference: 0.033 +/- 0.441 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.530 -0.266 RESID 2 (L): H 7.973 7.973 8.131 -0.158 RESID 3 (E): HA 4.077 4.077 3.989 0.088 RESID 3 (E): H 7.821 7.821 8.811 -0.990 RESID 4 (K): HA 4.080 4.080 4.020 0.060 RESID 4 (K): H 7.868 7.868 7.087 0.781 RESID 5 (W): HA 4.481 4.481 4.482 -0.001 RESID 5 (W): H 8.234 8.234 6.862 1.372 RESID 6 (R): HA 3.802 3.802 4.221 -0.419 RESID 6 (R): H 8.294 8.294 8.538 -0.244 RESID 7 (N): HA 4.490 4.490 4.682 -0.192 RESID 7 (N): H 7.974 7.974 7.654 0.320 RESID 8 (L): HA 4.139 4.139 4.273 -0.134 RESID 8 (L): H 8.121 8.121 7.746 0.375 RESID 9 (C): HA 3.937 3.937 4.201 -0.264 RESID 9 (C): H 8.121 8.121 7.979 0.142 RESID 10 (G): H 7.844 7.844 8.255 -0.411 RESID 11 (V): HA 3.942 3.942 4.326 -0.384 RESID 11 (V): H 7.614 7.614 7.718 -0.104 RESID 12 (V): HA 3.845 3.845 3.921 -0.076 RESID 12 (V): H 7.842 7.842 8.207 -0.365 RESID 13 (K): HA 4.245 4.245 4.426 -0.181 RESID 13 (K): H 7.893 7.893 7.856 0.037 RESID 14 (N): HA 4.933 4.933 5.148 -0.215 RESID 14 (N): H 7.641 7.641 7.946 -0.305 RESID 15 (P): HA 4.334 4.334 4.462 -0.128 RESID 16 (K): HA 4.177 4.177 4.073 0.104 RESID 16 (K): H 8.064 8.064 8.176 -0.112 RESID 17 (R): HA 4.174 4.174 4.371 -0.197 RESID 17 (R): H 7.925 7.925 7.836 0.089 RESID 18 (R): HA 4.191 4.191 4.698 -0.507 RESID 18 (R): H 7.743 7.743 7.946 -0.203 RESID 19 (F): HA 4.535 4.535 4.601 -0.066 RESID 19 (F): H 7.929 7.929 8.646 -0.717 RESID 20 (R): HA 4.176 4.176 3.938 0.238 RESID 20 (R): H 7.894 7.894 8.451 -0.557 RESID 21 (F): HA 4.568 4.568 4.670 -0.102 RESID 21 (F): H 7.983 7.983 8.224 -0.241 RESID 22 (T): HA 4.246 4.246 4.046 0.200 RESID 22 (T): H 7.984 7.984 8.240 -0.256 RESID 23 (A): HA 4.253 4.253 4.002 0.251 RESID 23 (A): H 7.776 7.776 8.174 -0.398 RESID 24 (N): HA 4.658 4.658 4.774 -0.116 RESID 24 (N): H 8.120 8.120 8.221 -0.101 RESID 25 (L): HA 4.325 4.325 4.216 0.109 RESID 25 (L): H 7.968 7.968 8.599 -0.631 N HA C CA CB H RESID 3 (E): ----- 0.088 ----- ----- ----- -0.990 RESID 4 (K): ----- 0.060 ----- ----- ----- 0.781 RESID 5 (W): ----- -0.001 ----- ----- ----- 1.372 RESID 6 (R): ----- -0.419 ----- ----- ----- -0.244 RESID 7 (N): ----- -0.192 ----- ----- ----- 0.320 RESID 8 (L): ----- -0.134 ----- ----- ----- 0.375 RESID 9 (C): ----- -0.264 ----- ----- ----- 0.142 RESID 10 (G): ----- ----- ----- ----- ----- -0.411 RESID 11 (V): ----- -0.384 ----- ----- ----- -0.104 RESID 12 (V): ----- -0.076 ----- ----- ----- -0.365 RESID 13 (K): ----- -0.181 ----- ----- ----- 0.037 RESID 14 (N): ----- -0.215 ----- ----- ----- -0.305 RESID 15 (P): ----- -0.128 ----- ----- ----- ----- RESID 16 (K): ----- 0.104 ----- ----- ----- -0.112 RESID 17 (R): ----- -0.197 ----- ----- ----- 0.089 RESID 18 (R): ----- -0.507 ----- ----- ----- -0.203 RESID 19 (F): ----- -0.066 ----- ----- ----- -0.717 RESID 20 (R): ----- 0.238 ----- ----- ----- -0.557 RESID 21 (F): ----- -0.102 ----- ----- ----- -0.241 RESID 22 (T): ----- 0.200 ----- ----- ----- -0.256 RESID 23 (A): ----- 0.251 ----- ----- ----- -0.398 RESID 24 (N): ----- -0.116 ----- ----- ----- -0.101 RESID 25 (L): ----- 0.109 ----- ----- ----- -0.631 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 25 Average Difference: 0.089 +/- 0.198 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: 0.502 ppm Count: 23 Average Difference: 0.116 +/- 0.500 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.391 -0.127 RESID 2 (L): H 7.973 7.973 8.176 -0.203 RESID 3 (E): HA 4.077 4.077 4.009 0.068 RESID 3 (E): H 7.821 7.821 8.712 -0.891 RESID 4 (K): HA 4.080 4.080 3.975 0.105 RESID 4 (K): H 7.868 7.868 7.134 0.734 RESID 5 (W): HA 4.481 4.481 4.532 -0.051 RESID 5 (W): H 8.234 8.234 7.737 0.497 RESID 6 (R): HA 3.802 3.802 4.264 -0.462 RESID 6 (R): H 8.294 8.294 7.923 0.371 RESID 7 (N): HA 4.490 4.490 4.750 -0.260 RESID 7 (N): H 7.974 7.974 7.865 0.109 RESID 8 (L): HA 4.139 4.139 4.265 -0.126 RESID 8 (L): H 8.121 8.121 7.612 0.509 RESID 9 (C): HA 3.937 3.937 4.174 -0.237 RESID 9 (C): H 8.121 8.121 7.704 0.417 RESID 10 (G): H 7.844 7.844 8.342 -0.498 RESID 11 (V): HA 3.942 3.942 4.378 -0.436 RESID 11 (V): H 7.614 7.614 7.640 -0.026 RESID 12 (V): HA 3.845 3.845 4.032 -0.187 RESID 12 (V): H 7.842 7.842 8.395 -0.553 RESID 13 (K): HA 4.245 4.245 4.470 -0.225 RESID 13 (K): H 7.893 7.893 7.410 0.483 RESID 14 (N): HA 4.933 4.933 5.127 -0.194 RESID 14 (N): H 7.641 7.641 7.602 0.039 RESID 15 (P): HA 4.334 4.334 4.599 -0.265 RESID 16 (K): HA 4.177 4.177 4.134 0.043 RESID 16 (K): H 8.064 8.064 8.266 -0.202 RESID 17 (R): HA 4.174 4.174 4.314 -0.140 RESID 17 (R): H 7.925 7.925 7.828 0.097 RESID 18 (R): HA 4.191 4.191 4.348 -0.157 RESID 18 (R): H 7.743 7.743 7.957 -0.214 RESID 19 (F): HA 4.535 4.535 4.716 -0.181 RESID 19 (F): H 7.929 7.929 8.639 -0.710 RESID 20 (R): HA 4.176 4.176 4.372 -0.196 RESID 20 (R): H 7.894 7.894 8.762 -0.868 RESID 21 (F): HA 4.568 4.568 5.062 -0.494 RESID 21 (F): H 7.983 7.983 7.777 0.206 RESID 22 (T): HA 4.246 4.246 4.242 0.004 RESID 22 (T): H 7.984 7.984 8.592 -0.608 RESID 23 (A): HA 4.253 4.253 4.154 0.099 RESID 23 (A): H 7.776 7.776 8.320 -0.544 RESID 24 (N): HA 4.658 4.658 5.059 -0.401 RESID 24 (N): H 8.120 8.120 8.549 -0.429 RESID 25 (L): HA 4.325 4.325 4.985 -0.660 RESID 25 (L): H 7.968 7.968 8.250 -0.282 N HA C CA CB H RESID 3 (E): ----- 0.068 ----- ----- ----- -0.891 RESID 4 (K): ----- 0.105 ----- ----- ----- 0.734 RESID 5 (W): ----- -0.051 ----- ----- ----- 0.497 RESID 6 (R): ----- -0.462 ----- ----- ----- 0.371 RESID 7 (N): ----- -0.260 ----- ----- ----- 0.109 RESID 8 (L): ----- -0.126 ----- ----- ----- 0.509 RESID 9 (C): ----- -0.237 ----- ----- ----- 0.417 RESID 10 (G): ----- ----- ----- ----- ----- -0.498 RESID 11 (V): ----- -0.436 ----- ----- ----- -0.026 RESID 12 (V): ----- -0.187 ----- ----- ----- -0.553 RESID 13 (K): ----- -0.225 ----- ----- ----- 0.483 RESID 14 (N): ----- -0.194 ----- ----- ----- 0.039 RESID 15 (P): ----- -0.265 ----- ----- ----- ----- RESID 16 (K): ----- 0.043 ----- ----- ----- -0.202 RESID 17 (R): ----- -0.140 ----- ----- ----- 0.097 RESID 18 (R): ----- -0.157 ----- ----- ----- -0.214 RESID 19 (F): ----- -0.181 ----- ----- ----- -0.710 RESID 20 (R): ----- -0.196 ----- ----- ----- -0.868 RESID 21 (F): ----- -0.494 ----- ----- ----- 0.206 RESID 22 (T): ----- 0.004 ----- ----- ----- -0.608 RESID 23 (A): ----- 0.099 ----- ----- ----- -0.544 RESID 24 (N): ----- -0.401 ----- ----- ----- -0.429 RESID 25 (L): ----- -0.660 ----- ----- ----- -0.282 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 25 Average Difference: 0.181 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 23 Average Difference: 0.112 +/- 0.478 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.563 -0.299 RESID 2 (L): H 7.973 7.973 8.157 -0.184 RESID 3 (E): HA 4.077 4.077 4.010 0.067 RESID 3 (E): H 7.821 7.821 8.809 -0.988 RESID 4 (K): HA 4.080 4.080 4.009 0.071 RESID 4 (K): H 7.868 7.868 7.144 0.724 RESID 5 (W): HA 4.481 4.481 4.465 0.016 RESID 5 (W): H 8.234 8.234 7.248 0.986 RESID 6 (R): HA 3.802 3.802 4.163 -0.361 RESID 6 (R): H 8.294 8.294 8.383 -0.089 RESID 7 (N): HA 4.490 4.490 4.655 -0.165 RESID 7 (N): H 7.974 7.974 7.562 0.412 RESID 8 (L): HA 4.139 4.139 4.323 -0.184 RESID 8 (L): H 8.121 8.121 7.779 0.342 RESID 9 (C): HA 3.937 3.937 4.107 -0.170 RESID 9 (C): H 8.121 8.121 7.828 0.293 RESID 10 (G): H 7.844 7.844 8.345 -0.501 RESID 11 (V): HA 3.942 3.942 4.298 -0.356 RESID 11 (V): H 7.614 7.614 7.716 -0.102 RESID 12 (V): HA 3.845 3.845 4.083 -0.238 RESID 12 (V): H 7.842 7.842 8.334 -0.492 RESID 13 (K): HA 4.245 4.245 4.555 -0.310 RESID 13 (K): H 7.893 7.893 7.829 0.064 RESID 14 (N): HA 4.933 4.933 5.145 -0.212 RESID 14 (N): H 7.641 7.641 7.395 0.246 RESID 15 (P): HA 4.334 4.334 4.369 -0.035 RESID 16 (K): HA 4.177 4.177 4.133 0.044 RESID 16 (K): H 8.064 8.064 8.092 -0.028 RESID 17 (R): HA 4.174 4.174 4.330 -0.156 RESID 17 (R): H 7.925 7.925 7.627 0.298 RESID 18 (R): HA 4.191 4.191 4.255 -0.064 RESID 18 (R): H 7.743 7.743 8.054 -0.311 RESID 19 (F): HA 4.535 4.535 4.728 -0.193 RESID 19 (F): H 7.929 7.929 8.416 -0.487 RESID 20 (R): HA 4.176 4.176 4.165 0.011 RESID 20 (R): H 7.894 7.894 8.688 -0.794 RESID 21 (F): HA 4.568 4.568 4.858 -0.290 RESID 21 (F): H 7.983 7.983 7.420 0.563 RESID 22 (T): HA 4.246 4.246 4.176 0.070 RESID 22 (T): H 7.984 7.984 8.195 -0.211 RESID 23 (A): HA 4.253 4.253 3.937 0.316 RESID 23 (A): H 7.776 7.776 8.144 -0.368 RESID 24 (N): HA 4.658 4.658 4.624 0.034 RESID 24 (N): H 8.120 8.120 8.344 -0.224 RESID 25 (L): HA 4.325 4.325 4.412 -0.087 RESID 25 (L): H 7.968 7.968 7.860 0.108 N HA C CA CB H RESID 3 (E): ----- 0.067 ----- ----- ----- -0.988 RESID 4 (K): ----- 0.071 ----- ----- ----- 0.724 RESID 5 (W): ----- 0.016 ----- ----- ----- 0.986 RESID 6 (R): ----- -0.361 ----- ----- ----- -0.089 RESID 7 (N): ----- -0.165 ----- ----- ----- 0.412 RESID 8 (L): ----- -0.184 ----- ----- ----- 0.342 RESID 9 (C): ----- -0.170 ----- ----- ----- 0.293 RESID 10 (G): ----- ----- ----- ----- ----- -0.501 RESID 11 (V): ----- -0.356 ----- ----- ----- -0.102 RESID 12 (V): ----- -0.238 ----- ----- ----- -0.492 RESID 13 (K): ----- -0.310 ----- ----- ----- 0.064 RESID 14 (N): ----- -0.212 ----- ----- ----- 0.246 RESID 15 (P): ----- -0.035 ----- ----- ----- ----- RESID 16 (K): ----- 0.044 ----- ----- ----- -0.028 RESID 17 (R): ----- -0.156 ----- ----- ----- 0.298 RESID 18 (R): ----- -0.064 ----- ----- ----- -0.311 RESID 19 (F): ----- -0.193 ----- ----- ----- -0.487 RESID 20 (R): ----- 0.011 ----- ----- ----- -0.794 RESID 21 (F): ----- -0.290 ----- ----- ----- 0.563 RESID 22 (T): ----- 0.070 ----- ----- ----- -0.211 RESID 23 (A): ----- 0.316 ----- ----- ----- -0.368 RESID 24 (N): ----- 0.034 ----- ----- ----- -0.224 RESID 25 (L): ----- -0.087 ----- ----- ----- 0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 25 Average Difference: 0.098 +/- 0.167 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: 0.469 ppm Count: 23 Average Difference: 0.032 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.899 -0.635 RESID 2 (L): H 7.973 7.973 8.342 -0.369 RESID 3 (E): HA 4.077 4.077 4.038 0.039 RESID 3 (E): H 7.821 7.821 8.636 -0.815 RESID 4 (K): HA 4.080 4.080 4.011 0.069 RESID 4 (K): H 7.868 7.868 8.115 -0.247 RESID 5 (W): HA 4.481 4.481 4.400 0.081 RESID 5 (W): H 8.234 8.234 7.290 0.944 RESID 6 (R): HA 3.802 3.802 4.155 -0.353 RESID 6 (R): H 8.294 8.294 8.012 0.282 RESID 7 (N): HA 4.490 4.490 4.712 -0.222 RESID 7 (N): H 7.974 7.974 7.614 0.360 RESID 8 (L): HA 4.139 4.139 4.075 0.064 RESID 8 (L): H 8.121 8.121 7.883 0.238 RESID 9 (C): HA 3.937 3.937 4.117 -0.180 RESID 9 (C): H 8.121 8.121 7.779 0.342 RESID 10 (G): H 7.844 7.844 7.669 0.175 RESID 11 (V): HA 3.942 3.942 4.247 -0.305 RESID 11 (V): H 7.614 7.614 7.579 0.035 RESID 12 (V): HA 3.845 3.845 3.346 0.499 RESID 12 (V): H 7.842 7.842 7.547 0.295 RESID 13 (K): HA 4.245 4.245 4.611 -0.366 RESID 13 (K): H 7.893 7.893 7.395 0.498 RESID 14 (N): HA 4.933 4.933 5.177 -0.244 RESID 14 (N): H 7.641 7.641 7.817 -0.176 RESID 15 (P): HA 4.334 4.334 4.900 -0.566 RESID 16 (K): HA 4.177 4.177 4.169 0.008 RESID 16 (K): H 8.064 8.064 8.318 -0.254 RESID 17 (R): HA 4.174 4.174 4.434 -0.260 RESID 17 (R): H 7.925 7.925 7.791 0.134 RESID 18 (R): HA 4.191 4.191 4.510 -0.319 RESID 18 (R): H 7.743 7.743 8.003 -0.260 RESID 19 (F): HA 4.535 4.535 4.661 -0.126 RESID 19 (F): H 7.929 7.929 7.706 0.223 RESID 20 (R): HA 4.176 4.176 4.581 -0.405 RESID 20 (R): H 7.894 7.894 8.460 -0.566 RESID 21 (F): HA 4.568 4.568 4.931 -0.363 RESID 21 (F): H 7.983 7.983 8.990 -1.007 RESID 22 (T): HA 4.246 4.246 4.379 -0.133 RESID 22 (T): H 7.984 7.984 8.036 -0.052 RESID 23 (A): HA 4.253 4.253 4.020 0.233 RESID 23 (A): H 7.776 7.776 7.825 -0.049 RESID 24 (N): HA 4.658 4.658 4.771 -0.113 RESID 24 (N): H 8.120 8.120 8.353 -0.233 RESID 25 (L): HA 4.325 4.325 4.606 -0.281 RESID 25 (L): H 7.968 7.968 8.348 -0.380 N HA C CA CB H RESID 3 (E): ----- 0.039 ----- ----- ----- -0.815 RESID 4 (K): ----- 0.069 ----- ----- ----- -0.247 RESID 5 (W): ----- 0.081 ----- ----- ----- 0.944 RESID 6 (R): ----- -0.353 ----- ----- ----- 0.282 RESID 7 (N): ----- -0.222 ----- ----- ----- 0.360 RESID 8 (L): ----- 0.064 ----- ----- ----- 0.238 RESID 9 (C): ----- -0.180 ----- ----- ----- 0.342 RESID 10 (G): ----- ----- ----- ----- ----- 0.175 RESID 11 (V): ----- -0.305 ----- ----- ----- 0.035 RESID 12 (V): ----- 0.499 ----- ----- ----- 0.295 RESID 13 (K): ----- -0.366 ----- ----- ----- 0.498 RESID 14 (N): ----- -0.244 ----- ----- ----- -0.176 RESID 15 (P): ----- -0.566 ----- ----- ----- ----- RESID 16 (K): ----- 0.008 ----- ----- ----- -0.254 RESID 17 (R): ----- -0.260 ----- ----- ----- 0.134 RESID 18 (R): ----- -0.319 ----- ----- ----- -0.260 RESID 19 (F): ----- -0.126 ----- ----- ----- 0.223 RESID 20 (R): ----- -0.405 ----- ----- ----- -0.566 RESID 21 (F): ----- -0.363 ----- ----- ----- -1.007 RESID 22 (T): ----- -0.133 ----- ----- ----- -0.052 RESID 23 (A): ----- 0.233 ----- ----- ----- -0.049 RESID 24 (N): ----- -0.113 ----- ----- ----- -0.233 RESID 25 (L): ----- -0.281 ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 25 Average Difference: 0.159 +/- 0.250 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: 0.431 ppm Count: 23 Average Difference: 0.038 +/- 0.439 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.580 -0.316 RESID 2 (L): H 7.973 7.973 8.185 -0.212 RESID 3 (E): HA 4.077 4.077 4.006 0.071 RESID 3 (E): H 7.821 7.821 8.762 -0.941 RESID 4 (K): HA 4.080 4.080 4.008 0.072 RESID 4 (K): H 7.868 7.868 7.070 0.798 RESID 5 (W): HA 4.481 4.481 4.439 0.042 RESID 5 (W): H 8.234 8.234 7.071 1.163 RESID 6 (R): HA 3.802 3.802 4.223 -0.421 RESID 6 (R): H 8.294 8.294 8.513 -0.219 RESID 7 (N): HA 4.490 4.490 4.696 -0.206 RESID 7 (N): H 7.974 7.974 7.669 0.305 RESID 8 (L): HA 4.139 4.139 4.257 -0.118 RESID 8 (L): H 8.121 8.121 7.783 0.338 RESID 9 (C): HA 3.937 3.937 4.066 -0.129 RESID 9 (C): H 8.121 8.121 7.936 0.185 RESID 10 (G): H 7.844 7.844 8.392 -0.548 RESID 11 (V): HA 3.942 3.942 4.222 -0.280 RESID 11 (V): H 7.614 7.614 7.747 -0.133 RESID 12 (V): HA 3.845 3.845 3.821 0.024 RESID 12 (V): H 7.842 7.842 7.950 -0.108 RESID 13 (K): HA 4.245 4.245 4.386 -0.141 RESID 13 (K): H 7.893 7.893 7.586 0.307 RESID 14 (N): HA 4.933 4.933 5.025 -0.092 RESID 14 (N): H 7.641 7.641 7.965 -0.324 RESID 15 (P): HA 4.334 4.334 4.457 -0.123 RESID 16 (K): HA 4.177 4.177 4.004 0.173 RESID 16 (K): H 8.064 8.064 8.182 -0.118 RESID 17 (R): HA 4.174 4.174 4.367 -0.193 RESID 17 (R): H 7.925 7.925 7.433 0.492 RESID 18 (R): HA 4.191 4.191 4.571 -0.380 RESID 18 (R): H 7.743 7.743 8.248 -0.505 RESID 19 (F): HA 4.535 4.535 4.164 0.371 RESID 19 (F): H 7.929 7.929 8.654 -0.725 RESID 20 (R): HA 4.176 4.176 3.840 0.336 RESID 20 (R): H 7.894 7.894 8.415 -0.521 RESID 21 (F): HA 4.568 4.568 4.763 -0.195 RESID 21 (F): H 7.983 7.983 8.506 -0.523 RESID 22 (T): HA 4.246 4.246 4.385 -0.139 RESID 22 (T): H 7.984 7.984 7.991 -0.007 RESID 23 (A): HA 4.253 4.253 4.059 0.194 RESID 23 (A): H 7.776 7.776 7.805 -0.029 RESID 24 (N): HA 4.658 4.658 4.857 -0.199 RESID 24 (N): H 8.120 8.120 8.161 -0.041 RESID 25 (L): HA 4.325 4.325 4.642 -0.317 RESID 25 (L): H 7.968 7.968 8.572 -0.604 N HA C CA CB H RESID 3 (E): ----- 0.071 ----- ----- ----- -0.941 RESID 4 (K): ----- 0.072 ----- ----- ----- 0.798 RESID 5 (W): ----- 0.042 ----- ----- ----- 1.163 RESID 6 (R): ----- -0.421 ----- ----- ----- -0.219 RESID 7 (N): ----- -0.206 ----- ----- ----- 0.305 RESID 8 (L): ----- -0.118 ----- ----- ----- 0.338 RESID 9 (C): ----- -0.129 ----- ----- ----- 0.185 RESID 10 (G): ----- ----- ----- ----- ----- -0.548 RESID 11 (V): ----- -0.280 ----- ----- ----- -0.133 RESID 12 (V): ----- 0.024 ----- ----- ----- -0.108 RESID 13 (K): ----- -0.141 ----- ----- ----- 0.307 RESID 14 (N): ----- -0.092 ----- ----- ----- -0.324 RESID 15 (P): ----- -0.123 ----- ----- ----- ----- RESID 16 (K): ----- 0.173 ----- ----- ----- -0.118 RESID 17 (R): ----- -0.193 ----- ----- ----- 0.492 RESID 18 (R): ----- -0.380 ----- ----- ----- -0.505 RESID 19 (F): ----- 0.371 ----- ----- ----- -0.725 RESID 20 (R): ----- 0.336 ----- ----- ----- -0.521 RESID 21 (F): ----- -0.195 ----- ----- ----- -0.523 RESID 22 (T): ----- -0.139 ----- ----- ----- -0.007 RESID 23 (A): ----- 0.194 ----- ----- ----- -0.029 RESID 24 (N): ----- -0.199 ----- ----- ----- -0.041 RESID 25 (L): ----- -0.317 ----- ----- ----- -0.604 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 25 Average Difference: 0.073 +/- 0.210 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: 0.497 ppm Count: 23 Average Difference: 0.086 +/- 0.501 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.566 -0.302 RESID 2 (L): H 7.973 7.973 8.035 -0.062 RESID 3 (E): HA 4.077 4.077 4.006 0.071 RESID 3 (E): H 7.821 7.821 8.668 -0.847 RESID 4 (K): HA 4.080 4.080 3.950 0.130 RESID 4 (K): H 7.868 7.868 8.088 -0.220 RESID 5 (W): HA 4.481 4.481 4.505 -0.024 RESID 5 (W): H 8.234 8.234 7.863 0.371 RESID 6 (R): HA 3.802 3.802 4.250 -0.448 RESID 6 (R): H 8.294 8.294 7.898 0.396 RESID 7 (N): HA 4.490 4.490 4.707 -0.217 RESID 7 (N): H 7.974 7.974 7.906 0.068 RESID 8 (L): HA 4.139 4.139 4.322 -0.183 RESID 8 (L): H 8.121 8.121 7.680 0.441 RESID 9 (C): HA 3.937 3.937 4.163 -0.226 RESID 9 (C): H 8.121 8.121 7.811 0.310 RESID 10 (G): H 7.844 7.844 8.342 -0.498 RESID 11 (V): HA 3.942 3.942 4.278 -0.336 RESID 11 (V): H 7.614 7.614 7.699 -0.085 RESID 12 (V): HA 3.845 3.845 3.821 0.024 RESID 12 (V): H 7.842 7.842 8.250 -0.408 RESID 13 (K): HA 4.245 4.245 4.622 -0.377 RESID 13 (K): H 7.893 7.893 7.445 0.448 RESID 14 (N): HA 4.933 4.933 5.137 -0.204 RESID 14 (N): H 7.641 7.641 8.124 -0.483 RESID 15 (P): HA 4.334 4.334 4.673 -0.339 RESID 16 (K): HA 4.177 4.177 4.190 -0.013 RESID 16 (K): H 8.064 8.064 8.133 -0.069 RESID 17 (R): HA 4.174 4.174 4.356 -0.182 RESID 17 (R): H 7.925 7.925 7.754 0.171 RESID 18 (R): HA 4.191 4.191 4.199 -0.008 RESID 18 (R): H 7.743 7.743 8.114 -0.371 RESID 19 (F): HA 4.535 4.535 4.496 0.039 RESID 19 (F): H 7.929 7.929 8.045 -0.116 RESID 20 (R): HA 4.176 4.176 4.462 -0.286 RESID 20 (R): H 7.894 7.894 8.791 -0.897 RESID 21 (F): HA 4.568 4.568 4.355 0.213 RESID 21 (F): H 7.983 7.983 7.902 0.081 RESID 22 (T): HA 4.246 4.246 4.361 -0.115 RESID 22 (T): H 7.984 7.984 8.137 -0.153 RESID 23 (A): HA 4.253 4.253 4.027 0.226 RESID 23 (A): H 7.776 7.776 7.821 -0.045 RESID 24 (N): HA 4.658 4.658 4.843 -0.185 RESID 24 (N): H 8.120 8.120 8.291 -0.171 RESID 25 (L): HA 4.325 4.325 4.488 -0.163 RESID 25 (L): H 7.968 7.968 8.581 -0.613 N HA C CA CB H RESID 3 (E): ----- 0.071 ----- ----- ----- -0.847 RESID 4 (K): ----- 0.130 ----- ----- ----- -0.220 RESID 5 (W): ----- -0.024 ----- ----- ----- 0.371 RESID 6 (R): ----- -0.448 ----- ----- ----- 0.396 RESID 7 (N): ----- -0.217 ----- ----- ----- 0.068 RESID 8 (L): ----- -0.183 ----- ----- ----- 0.441 RESID 9 (C): ----- -0.226 ----- ----- ----- 0.310 RESID 10 (G): ----- ----- ----- ----- ----- -0.498 RESID 11 (V): ----- -0.336 ----- ----- ----- -0.085 RESID 12 (V): ----- 0.024 ----- ----- ----- -0.408 RESID 13 (K): ----- -0.377 ----- ----- ----- 0.448 RESID 14 (N): ----- -0.204 ----- ----- ----- -0.483 RESID 15 (P): ----- -0.339 ----- ----- ----- ----- RESID 16 (K): ----- -0.013 ----- ----- ----- -0.069 RESID 17 (R): ----- -0.182 ----- ----- ----- 0.171 RESID 18 (R): ----- -0.008 ----- ----- ----- -0.371 RESID 19 (F): ----- 0.039 ----- ----- ----- -0.116 RESID 20 (R): ----- -0.286 ----- ----- ----- -0.897 RESID 21 (F): ----- 0.213 ----- ----- ----- 0.081 RESID 22 (T): ----- -0.115 ----- ----- ----- -0.153 RESID 23 (A): ----- 0.226 ----- ----- ----- -0.045 RESID 24 (N): ----- -0.185 ----- ----- ----- -0.171 RESID 25 (L): ----- -0.163 ----- ----- ----- -0.613 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 25 Average Difference: 0.116 +/- 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: 0.398 ppm Count: 23 Average Difference: 0.120 +/- 0.388 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.529 -0.265 RESID 2 (L): H 7.973 7.973 8.054 -0.081 RESID 3 (E): HA 4.077 4.077 3.999 0.078 RESID 3 (E): H 7.821 7.821 8.713 -0.892 RESID 4 (K): HA 4.080 4.080 4.107 -0.027 RESID 4 (K): H 7.868 7.868 7.282 0.586 RESID 5 (W): HA 4.481 4.481 4.530 -0.049 RESID 5 (W): H 8.234 8.234 6.763 1.471 RESID 6 (R): HA 3.802 3.802 4.246 -0.444 RESID 6 (R): H 8.294 8.294 8.263 0.031 RESID 7 (N): HA 4.490 4.490 4.718 -0.228 RESID 7 (N): H 7.974 7.974 7.843 0.131 RESID 8 (L): HA 4.139 4.139 4.192 -0.053 RESID 8 (L): H 8.121 8.121 7.760 0.361 RESID 9 (C): HA 3.937 3.937 4.186 -0.249 RESID 9 (C): H 8.121 8.121 7.659 0.462 RESID 10 (G): H 7.844 7.844 8.256 -0.412 RESID 11 (V): HA 3.942 3.942 4.294 -0.352 RESID 11 (V): H 7.614 7.614 7.693 -0.079 RESID 12 (V): HA 3.845 3.845 3.714 0.131 RESID 12 (V): H 7.842 7.842 7.544 0.298 RESID 13 (K): HA 4.245 4.245 4.470 -0.225 RESID 13 (K): H 7.893 7.893 7.429 0.464 RESID 14 (N): HA 4.933 4.933 5.170 -0.237 RESID 14 (N): H 7.641 7.641 7.446 0.195 RESID 15 (P): HA 4.334 4.334 4.640 -0.306 RESID 16 (K): HA 4.177 4.177 4.116 0.061 RESID 16 (K): H 8.064 8.064 8.605 -0.541 RESID 17 (R): HA 4.174 4.174 4.413 -0.239 RESID 17 (R): H 7.925 7.925 7.516 0.409 RESID 18 (R): HA 4.191 4.191 4.330 -0.139 RESID 18 (R): H 7.743 7.743 8.243 -0.500 RESID 19 (F): HA 4.535 4.535 4.237 0.298 RESID 19 (F): H 7.929 7.929 7.938 -0.009 RESID 20 (R): HA 4.176 4.176 3.768 0.408 RESID 20 (R): H 7.894 7.894 8.355 -0.461 RESID 21 (F): HA 4.568 4.568 4.716 -0.148 RESID 21 (F): H 7.983 7.983 7.864 0.119 RESID 22 (T): HA 4.246 4.246 4.080 0.166 RESID 22 (T): H 7.984 7.984 8.135 -0.151 RESID 23 (A): HA 4.253 4.253 4.101 0.152 RESID 23 (A): H 7.776 7.776 8.436 -0.660 RESID 24 (N): HA 4.658 4.658 4.786 -0.128 RESID 24 (N): H 8.120 8.120 7.689 0.431 RESID 25 (L): HA 4.325 4.325 4.530 -0.205 RESID 25 (L): H 7.968 7.968 8.426 -0.458 N HA C CA CB H RESID 3 (E): ----- 0.078 ----- ----- ----- -0.892 RESID 4 (K): ----- -0.027 ----- ----- ----- 0.586 RESID 5 (W): ----- -0.049 ----- ----- ----- 1.471 RESID 6 (R): ----- -0.444 ----- ----- ----- 0.031 RESID 7 (N): ----- -0.228 ----- ----- ----- 0.131 RESID 8 (L): ----- -0.053 ----- ----- ----- 0.361 RESID 9 (C): ----- -0.249 ----- ----- ----- 0.462 RESID 10 (G): ----- ----- ----- ----- ----- -0.412 RESID 11 (V): ----- -0.352 ----- ----- ----- -0.079 RESID 12 (V): ----- 0.131 ----- ----- ----- 0.298 RESID 13 (K): ----- -0.225 ----- ----- ----- 0.464 RESID 14 (N): ----- -0.237 ----- ----- ----- 0.195 RESID 15 (P): ----- -0.306 ----- ----- ----- ----- RESID 16 (K): ----- 0.061 ----- ----- ----- -0.541 RESID 17 (R): ----- -0.239 ----- ----- ----- 0.409 RESID 18 (R): ----- -0.139 ----- ----- ----- -0.500 RESID 19 (F): ----- 0.298 ----- ----- ----- -0.009 RESID 20 (R): ----- 0.408 ----- ----- ----- -0.461 RESID 21 (F): ----- -0.148 ----- ----- ----- 0.119 RESID 22 (T): ----- 0.166 ----- ----- ----- -0.151 RESID 23 (A): ----- 0.152 ----- ----- ----- -0.660 RESID 24 (N): ----- -0.128 ----- ----- ----- 0.431 RESID 25 (L): ----- -0.205 ----- ----- ----- -0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 25 Average Difference: 0.076 +/- 0.210 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: 0.510 ppm Count: 23 Average Difference: -0.031 +/- 0.520 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.443 -0.179 RESID 2 (L): H 7.973 7.973 8.010 -0.037 RESID 3 (E): HA 4.077 4.077 3.965 0.112 RESID 3 (E): H 7.821 7.821 8.544 -0.723 RESID 4 (K): HA 4.080 4.080 3.934 0.146 RESID 4 (K): H 7.868 7.868 7.992 -0.124 RESID 5 (W): HA 4.481 4.481 4.545 -0.064 RESID 5 (W): H 8.234 8.234 7.560 0.674 RESID 6 (R): HA 3.802 3.802 4.317 -0.515 RESID 6 (R): H 8.294 8.294 7.882 0.412 RESID 7 (N): HA 4.490 4.490 4.764 -0.274 RESID 7 (N): H 7.974 7.974 7.993 -0.019 RESID 8 (L): HA 4.139 4.139 4.248 -0.110 RESID 8 (L): H 8.121 8.121 7.631 0.490 RESID 9 (C): HA 3.937 3.937 4.152 -0.215 RESID 9 (C): H 8.121 8.121 7.655 0.466 RESID 10 (G): H 7.844 7.844 8.486 -0.642 RESID 11 (V): HA 3.942 3.942 4.380 -0.438 RESID 11 (V): H 7.614 7.614 7.763 -0.149 RESID 12 (V): HA 3.845 3.845 4.025 -0.180 RESID 12 (V): H 7.842 7.842 8.384 -0.542 RESID 13 (K): HA 4.245 4.245 4.629 -0.384 RESID 13 (K): H 7.893 7.893 7.561 0.332 RESID 14 (N): HA 4.933 4.933 5.214 -0.281 RESID 14 (N): H 7.641 7.641 7.649 -0.008 RESID 15 (P): HA 4.334 4.334 4.442 -0.108 RESID 16 (K): HA 4.177 4.177 4.145 0.032 RESID 16 (K): H 8.064 8.064 8.400 -0.336 RESID 17 (R): HA 4.174 4.174 4.410 -0.236 RESID 17 (R): H 7.925 7.925 7.828 0.097 RESID 18 (R): HA 4.191 4.191 4.613 -0.422 RESID 18 (R): H 7.743 7.743 7.968 -0.225 RESID 19 (F): HA 4.535 4.535 4.514 0.021 RESID 19 (F): H 7.929 7.929 8.466 -0.537 RESID 20 (R): HA 4.176 4.176 3.991 0.185 RESID 20 (R): H 7.894 7.894 8.314 -0.420 RESID 21 (F): HA 4.568 4.568 4.890 -0.322 RESID 21 (F): H 7.983 7.983 8.434 -0.451 RESID 22 (T): HA 4.246 4.246 4.045 0.201 RESID 22 (T): H 7.984 7.984 8.523 -0.539 RESID 23 (A): HA 4.253 4.253 4.130 0.123 RESID 23 (A): H 7.776 7.776 8.394 -0.618 RESID 24 (N): HA 4.658 4.658 4.874 -0.216 RESID 24 (N): H 8.120 8.120 7.935 0.185 RESID 25 (L): HA 4.325 4.325 4.641 -0.316 RESID 25 (L): H 7.968 7.968 8.439 -0.471 N HA C CA CB H RESID 3 (E): ----- 0.112 ----- ----- ----- -0.723 RESID 4 (K): ----- 0.146 ----- ----- ----- -0.124 RESID 5 (W): ----- -0.064 ----- ----- ----- 0.674 RESID 6 (R): ----- -0.515 ----- ----- ----- 0.412 RESID 7 (N): ----- -0.274 ----- ----- ----- -0.019 RESID 8 (L): ----- -0.110 ----- ----- ----- 0.490 RESID 9 (C): ----- -0.215 ----- ----- ----- 0.466 RESID 10 (G): ----- ----- ----- ----- ----- -0.642 RESID 11 (V): ----- -0.438 ----- ----- ----- -0.149 RESID 12 (V): ----- -0.180 ----- ----- ----- -0.542 RESID 13 (K): ----- -0.384 ----- ----- ----- 0.332 RESID 14 (N): ----- -0.281 ----- ----- ----- -0.008 RESID 15 (P): ----- -0.108 ----- ----- ----- ----- RESID 16 (K): ----- 0.032 ----- ----- ----- -0.336 RESID 17 (R): ----- -0.236 ----- ----- ----- 0.097 RESID 18 (R): ----- -0.422 ----- ----- ----- -0.225 RESID 19 (F): ----- 0.021 ----- ----- ----- -0.537 RESID 20 (R): ----- 0.185 ----- ----- ----- -0.420 RESID 21 (F): ----- -0.322 ----- ----- ----- -0.451 RESID 22 (T): ----- 0.201 ----- ----- ----- -0.539 RESID 23 (A): ----- 0.123 ----- ----- ----- -0.618 RESID 24 (N): ----- -0.216 ----- ----- ----- 0.185 RESID 25 (L): ----- -0.316 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 25 Average Difference: 0.140 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 23 Average Difference: 0.138 +/- 0.415 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.264 4.264 4.420 -0.156 RESID 2 (L): H 7.973 7.973 8.177 -0.204 RESID 3 (E): HA 4.077 4.077 3.966 0.111 RESID 3 (E): H 7.821 7.821 8.872 -1.051 RESID 4 (K): HA 4.080 4.080 4.012 0.068 RESID 4 (K): H 7.868 7.868 7.341 0.527 RESID 5 (W): HA 4.481 4.481 4.466 0.015 RESID 5 (W): H 8.234 8.234 6.883 1.351 RESID 6 (R): HA 3.802 3.802 4.193 -0.391 RESID 6 (R): H 8.294 8.294 8.304 -0.010 RESID 7 (N): HA 4.490 4.490 4.715 -0.225 RESID 7 (N): H 7.974 7.974 7.631 0.343 RESID 8 (L): HA 4.139 4.139 4.205 -0.066 RESID 8 (L): H 8.121 8.121 7.749 0.372 RESID 9 (C): HA 3.937 3.937 4.171 -0.234 RESID 9 (C): H 8.121 8.121 7.851 0.270 RESID 10 (G): H 7.844 7.844 7.555 0.289 RESID 11 (V): HA 3.942 3.942 4.292 -0.350 RESID 11 (V): H 7.614 7.614 7.527 0.087 RESID 12 (V): HA 3.845 3.845 3.262 0.583 RESID 12 (V): H 7.842 7.842 7.588 0.254 RESID 13 (K): HA 4.245 4.245 4.410 -0.165 RESID 13 (K): H 7.893 7.893 7.294 0.599 RESID 14 (N): HA 4.933 4.933 5.097 -0.164 RESID 14 (N): H 7.641 7.641 7.539 0.102 RESID 15 (P): HA 4.334 4.334 4.630 -0.296 RESID 16 (K): HA 4.177 4.177 4.090 0.087 RESID 16 (K): H 8.064 8.064 8.140 -0.076 RESID 17 (R): HA 4.174 4.174 4.321 -0.147 RESID 17 (R): H 7.925 7.925 7.791 0.134 RESID 18 (R): HA 4.191 4.191 4.291 -0.100 RESID 18 (R): H 7.743 7.743 7.871 -0.128 RESID 19 (F): HA 4.535 4.535 4.782 -0.247 RESID 19 (F): H 7.929 7.929 8.477 -0.548 RESID 20 (R): HA 4.176 4.176 4.217 -0.041 RESID 20 (R): H 7.894 7.894 8.576 -0.682 RESID 21 (F): HA 4.568 4.568 4.651 -0.083 RESID 21 (F): H 7.983 7.983 7.667 0.316 RESID 22 (T): HA 4.246 4.246 3.963 0.283 RESID 22 (T): H 7.984 7.984 8.369 -0.385 RESID 23 (A): HA 4.253 4.253 4.133 0.120 RESID 23 (A): H 7.776 7.776 8.404 -0.628 RESID 24 (N): HA 4.658 4.658 4.702 -0.044 RESID 24 (N): H 8.120 8.120 7.980 0.140 RESID 25 (L): HA 4.325 4.325 4.436 -0.111 RESID 25 (L): H 7.968 7.968 8.376 -0.408 N HA C CA CB H RESID 3 (E): ----- 0.111 ----- ----- ----- -1.051 RESID 4 (K): ----- 0.068 ----- ----- ----- 0.527 RESID 5 (W): ----- 0.015 ----- ----- ----- 1.351 RESID 6 (R): ----- -0.391 ----- ----- ----- -0.010 RESID 7 (N): ----- -0.225 ----- ----- ----- 0.343 RESID 8 (L): ----- -0.066 ----- ----- ----- 0.372 RESID 9 (C): ----- -0.234 ----- ----- ----- 0.270 RESID 10 (G): ----- ----- ----- ----- ----- 0.289 RESID 11 (V): ----- -0.350 ----- ----- ----- 0.087 RESID 12 (V): ----- 0.583 ----- ----- ----- 0.254 RESID 13 (K): ----- -0.165 ----- ----- ----- 0.599 RESID 14 (N): ----- -0.164 ----- ----- ----- 0.102 RESID 15 (P): ----- -0.296 ----- ----- ----- ----- RESID 16 (K): ----- 0.087 ----- ----- ----- -0.076 RESID 17 (R): ----- -0.147 ----- ----- ----- 0.134 RESID 18 (R): ----- -0.100 ----- ----- ----- -0.128 RESID 19 (F): ----- -0.247 ----- ----- ----- -0.548 RESID 20 (R): ----- -0.041 ----- ----- ----- -0.682 RESID 21 (F): ----- -0.083 ----- ----- ----- 0.316 RESID 22 (T): ----- 0.283 ----- ----- ----- -0.385 RESID 23 (A): ----- 0.120 ----- ----- ----- -0.628 RESID 24 (N): ----- -0.044 ----- ----- ----- 0.140 RESID 25 (L): ----- -0.111 ----- ----- ----- -0.408 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 25 Average Difference: 0.065 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 23 Average Difference: -0.029 +/- 0.510 ppm