For BMRB entry 19295: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.297 0.322 RESID 3 (P): HA 4.861 4.861 4.648 0.213 RESID 4 (P): HA 4.355 4.355 4.366 -0.011 RESID 5 (G): H 8.818 8.818 8.518 0.300 RESID 6 (W): HA 5.187 5.187 4.802 0.385 RESID 6 (W): H 7.339 7.339 7.721 -0.382 RESID 7 (E): HA 4.781 4.781 4.614 0.167 RESID 7 (E): H 9.755 9.755 9.243 0.512 RESID 8 (K): HA 4.349 4.349 3.577 0.772 RESID 8 (K): H 8.967 8.967 8.103 0.864 RESID 9 (R): HA 4.436 4.436 4.451 -0.015 RESID 9 (R): H 8.840 8.840 8.893 -0.053 RESID 10 (M): HA 5.216 5.216 5.204 0.012 RESID 10 (M): H 8.088 8.088 8.483 -0.395 RESID 11 (F): HA 4.704 4.704 4.795 -0.091 RESID 11 (F): H 9.269 9.269 9.613 -0.344 RESID 12 (R): HA 4.118 4.118 4.067 0.051 RESID 12 (R): H 8.845 8.845 8.524 0.321 RESID 13 (S): HA 4.312 4.312 4.183 0.129 RESID 13 (S): H 7.971 7.971 8.639 -0.668 RESID 14 (N): HA 4.875 4.875 4.758 0.117 RESID 14 (N): H 7.480 7.480 7.800 -0.320 RESID 15 (G): H 8.361 8.361 8.553 -0.192 RESID 16 (T): HA 4.312 4.312 4.218 0.094 RESID 16 (T): H 7.971 7.971 8.539 -0.568 RESID 17 (V): HA 4.718 4.718 4.676 0.042 RESID 17 (V): H 8.632 8.632 8.681 -0.049 RESID 18 (Y): HA 4.839 4.839 5.122 -0.283 RESID 18 (Y): H 8.691 8.691 9.086 -0.395 RESID 19 (Y): HA 5.299 5.299 5.300 -0.001 RESID 19 (Y): H 9.126 9.126 9.467 -0.341 RESID 20 (F): HA 5.666 5.666 5.423 0.243 RESID 20 (F): H 9.271 9.271 9.565 -0.294 RESID 21 (N): HA 4.400 4.400 4.295 0.105 RESID 21 (N): H 8.076 8.076 8.088 -0.012 RESID 22 (H): HA 4.092 4.092 4.557 -0.465 RESID 22 (H): H 8.155 8.155 8.829 -0.674 RESID 23 (I): HA 3.829 3.829 4.125 -0.296 RESID 23 (I): H 8.337 8.337 8.210 0.127 RESID 24 (T): HA 4.095 4.095 4.205 -0.110 RESID 24 (T): H 7.392 7.392 8.005 -0.613 RESID 25 (N): HA 4.131 4.131 3.593 0.538 RESID 25 (N): H 8.055 8.055 8.214 -0.159 RESID 26 (A): HA 4.468 4.468 4.260 0.208 RESID 26 (A): H 7.075 7.075 7.177 -0.102 RESID 27 (S): HA 6.015 6.015 5.796 0.219 RESID 27 (S): H 8.479 8.479 8.499 -0.020 RESID 28 (Q): HA 5.101 5.101 4.538 0.563 RESID 28 (Q): H 9.597 9.597 9.336 0.261 RESID 29 (F): HA 4.796 4.796 4.602 0.194 RESID 29 (F): H 9.102 9.102 8.606 0.496 RESID 30 (E): HA 4.287 4.287 4.100 0.187 RESID 30 (E): H 8.317 8.317 8.037 0.280 RESID 31 (R): HA 2.749 2.749 3.493 -0.744 RESID 31 (R): H 8.599 8.599 8.263 0.336 RESID 32 (P): HA 3.876 3.876 4.255 -0.379 RESID 33 (S): HA 4.295 4.295 4.335 -0.040 RESID 33 (S): H 8.255 8.255 7.740 0.515 N HA C CA CB H RESID 3 (P): ----- 0.213 ----- ----- ----- ----- RESID 4 (P): ----- -0.011 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.300 RESID 6 (W): ----- 0.385 ----- ----- ----- -0.382 RESID 7 (E): ----- 0.167 ----- ----- ----- 0.512 RESID 8 (K): ----- 0.772 ----- ----- ----- 0.864 RESID 9 (R): ----- -0.015 ----- ----- ----- -0.053 RESID 10 (M): ----- 0.012 ----- ----- ----- -0.395 RESID 11 (F): ----- -0.091 ----- ----- ----- -0.344 RESID 12 (R): ----- 0.051 ----- ----- ----- 0.321 RESID 13 (S): ----- 0.129 ----- ----- ----- -0.668 RESID 14 (N): ----- 0.117 ----- ----- ----- -0.320 RESID 15 (G): ----- ----- ----- ----- ----- -0.192 RESID 16 (T): ----- 0.094 ----- ----- ----- -0.568 RESID 17 (V): ----- 0.042 ----- ----- ----- -0.049 RESID 18 (Y): ----- -0.283 ----- ----- ----- -0.395 RESID 19 (Y): ----- -0.001 ----- ----- ----- -0.341 RESID 20 (F): ----- 0.243 ----- ----- ----- -0.294 RESID 21 (N): ----- 0.105 ----- ----- ----- -0.012 RESID 22 (H): ----- -0.465 ----- ----- ----- -0.674 RESID 23 (I): ----- -0.296 ----- ----- ----- 0.127 RESID 24 (T): ----- -0.110 ----- ----- ----- -0.613 RESID 25 (N): ----- 0.538 ----- ----- ----- -0.159 RESID 26 (A): ----- 0.208 ----- ----- ----- -0.102 RESID 27 (S): ----- 0.219 ----- ----- ----- -0.020 RESID 28 (Q): ----- 0.563 ----- ----- ----- 0.261 RESID 29 (F): ----- 0.194 ----- ----- ----- 0.496 RESID 30 (E): ----- 0.187 ----- ----- ----- 0.280 RESID 31 (R): ----- -0.744 ----- ----- ----- 0.336 RESID 32 (P): ----- -0.379 ----- ----- ----- ----- RESID 33 (S): ----- -0.040 ----- ----- ----- 0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 34 Average Difference: -0.109 +/- 0.314 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: 0.403 ppm Count: 28 Average Difference: 0.056 +/- 0.406 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.581 0.038 RESID 3 (P): HA 4.861 4.861 4.648 0.213 RESID 4 (P): HA 4.355 4.355 4.238 0.117 RESID 5 (G): H 8.818 8.818 8.459 0.359 RESID 6 (W): HA 5.187 5.187 4.789 0.398 RESID 6 (W): H 7.339 7.339 8.140 -0.801 RESID 7 (E): HA 4.781 4.781 4.914 -0.133 RESID 7 (E): H 9.755 9.755 9.594 0.161 RESID 8 (K): HA 4.349 4.349 3.257 1.092 RESID 8 (K): H 8.967 8.967 8.401 0.566 RESID 9 (R): HA 4.436 4.436 4.351 0.084 RESID 9 (R): H 8.840 8.840 8.799 0.041 RESID 10 (M): HA 5.216 5.216 5.039 0.177 RESID 10 (M): H 8.088 8.088 8.402 -0.314 RESID 11 (F): HA 4.704 4.704 4.799 -0.095 RESID 11 (F): H 9.269 9.269 9.503 -0.234 RESID 12 (R): HA 4.118 4.118 4.179 -0.061 RESID 12 (R): H 8.845 8.845 8.178 0.667 RESID 13 (S): HA 4.312 4.312 4.150 0.162 RESID 13 (S): H 7.971 7.971 8.613 -0.642 RESID 14 (N): HA 4.875 4.875 4.774 0.101 RESID 14 (N): H 7.480 7.480 7.847 -0.367 RESID 15 (G): H 8.361 8.361 8.384 -0.023 RESID 16 (T): HA 4.312 4.312 4.000 0.312 RESID 16 (T): H 7.971 7.971 8.505 -0.534 RESID 17 (V): HA 4.718 4.718 4.497 0.221 RESID 17 (V): H 8.632 8.632 8.588 0.044 RESID 18 (Y): HA 4.839 4.839 5.536 -0.697 RESID 18 (Y): H 8.691 8.691 8.808 -0.117 RESID 19 (Y): HA 5.299 5.299 5.435 -0.136 RESID 19 (Y): H 9.126 9.126 9.508 -0.382 RESID 20 (F): HA 5.666 5.666 5.611 0.055 RESID 20 (F): H 9.271 9.271 9.713 -0.442 RESID 21 (N): HA 4.400 4.400 4.385 0.015 RESID 21 (N): H 8.076 8.076 8.523 -0.447 RESID 22 (H): HA 4.092 4.092 4.696 -0.604 RESID 22 (H): H 8.155 8.155 9.020 -0.865 RESID 23 (I): HA 3.829 3.829 4.154 -0.325 RESID 23 (I): H 8.337 8.337 7.622 0.715 RESID 24 (T): HA 4.095 4.095 4.280 -0.185 RESID 24 (T): H 7.392 7.392 7.894 -0.502 RESID 25 (N): HA 4.131 4.131 3.574 0.557 RESID 25 (N): H 8.055 8.055 8.604 -0.549 RESID 26 (A): HA 4.468 4.468 4.150 0.318 RESID 26 (A): H 7.075 7.075 7.176 -0.101 RESID 27 (S): HA 6.015 6.015 5.863 0.152 RESID 27 (S): H 8.479 8.479 8.600 -0.121 RESID 28 (Q): HA 5.101 5.101 4.916 0.185 RESID 28 (Q): H 9.597 9.597 9.256 0.341 RESID 29 (F): HA 4.796 4.796 4.606 0.190 RESID 29 (F): H 9.102 9.102 9.040 0.062 RESID 30 (E): HA 4.287 4.287 4.280 0.007 RESID 30 (E): H 8.317 8.317 8.356 -0.039 RESID 31 (R): HA 2.749 2.749 3.791 -1.042 RESID 31 (R): H 8.599 8.599 8.525 0.074 RESID 32 (P): HA 3.876 3.876 4.081 -0.205 RESID 33 (S): HA 4.295 4.295 4.424 -0.129 RESID 33 (S): H 8.255 8.255 8.135 0.120 N HA C CA CB H RESID 3 (P): ----- 0.213 ----- ----- ----- ----- RESID 4 (P): ----- 0.117 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.359 RESID 6 (W): ----- 0.398 ----- ----- ----- -0.801 RESID 7 (E): ----- -0.133 ----- ----- ----- 0.161 RESID 8 (K): ----- 1.092 ----- ----- ----- 0.566 RESID 9 (R): ----- 0.084 ----- ----- ----- 0.041 RESID 10 (M): ----- 0.177 ----- ----- ----- -0.314 RESID 11 (F): ----- -0.095 ----- ----- ----- -0.234 RESID 12 (R): ----- -0.061 ----- ----- ----- 0.667 RESID 13 (S): ----- 0.162 ----- ----- ----- -0.642 RESID 14 (N): ----- 0.101 ----- ----- ----- -0.367 RESID 15 (G): ----- ----- ----- ----- ----- -0.023 RESID 16 (T): ----- 0.312 ----- ----- ----- -0.534 RESID 17 (V): ----- 0.221 ----- ----- ----- 0.044 RESID 18 (Y): ----- -0.697 ----- ----- ----- -0.117 RESID 19 (Y): ----- -0.136 ----- ----- ----- -0.382 RESID 20 (F): ----- 0.055 ----- ----- ----- -0.442 RESID 21 (N): ----- 0.015 ----- ----- ----- -0.447 RESID 22 (H): ----- -0.604 ----- ----- ----- -0.865 RESID 23 (I): ----- -0.325 ----- ----- ----- 0.715 RESID 24 (T): ----- -0.185 ----- ----- ----- -0.502 RESID 25 (N): ----- 0.557 ----- ----- ----- -0.549 RESID 26 (A): ----- 0.318 ----- ----- ----- -0.101 RESID 27 (S): ----- 0.152 ----- ----- ----- -0.121 RESID 28 (Q): ----- 0.185 ----- ----- ----- 0.341 RESID 29 (F): ----- 0.190 ----- ----- ----- 0.062 RESID 30 (E): ----- 0.007 ----- ----- ----- -0.039 RESID 31 (R): ----- -1.042 ----- ----- ----- 0.074 RESID 32 (P): ----- -0.205 ----- ----- ----- ----- RESID 33 (S): ----- -0.129 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 34 Average Difference: -0.087 +/- 0.403 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: 0.426 ppm Count: 28 Average Difference: 0.119 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.402 0.216 RESID 3 (P): HA 4.861 4.861 4.661 0.200 RESID 4 (P): HA 4.355 4.355 4.385 -0.030 RESID 5 (G): H 8.818 8.818 8.528 0.290 RESID 6 (W): HA 5.187 5.187 4.790 0.397 RESID 6 (W): H 7.339 7.339 7.734 -0.395 RESID 7 (E): HA 4.781 4.781 4.660 0.121 RESID 7 (E): H 9.755 9.755 9.224 0.531 RESID 8 (K): HA 4.349 4.349 3.466 0.883 RESID 8 (K): H 8.967 8.967 8.144 0.823 RESID 9 (R): HA 4.436 4.436 4.393 0.043 RESID 9 (R): H 8.840 8.840 8.859 -0.019 RESID 10 (M): HA 5.216 5.216 5.175 0.041 RESID 10 (M): H 8.088 8.088 8.353 -0.265 RESID 11 (F): HA 4.704 4.704 4.847 -0.143 RESID 11 (F): H 9.269 9.269 9.549 -0.280 RESID 12 (R): HA 4.118 4.118 4.023 0.095 RESID 12 (R): H 8.845 8.845 8.186 0.659 RESID 13 (S): HA 4.312 4.312 4.248 0.064 RESID 13 (S): H 7.971 7.971 8.679 -0.708 RESID 14 (N): HA 4.875 4.875 4.912 -0.037 RESID 14 (N): H 7.480 7.480 8.098 -0.618 RESID 15 (G): H 8.361 8.361 8.671 -0.310 RESID 16 (T): HA 4.312 4.312 4.083 0.229 RESID 16 (T): H 7.971 7.971 8.693 -0.722 RESID 17 (V): HA 4.718 4.718 4.625 0.093 RESID 17 (V): H 8.632 8.632 8.648 -0.016 RESID 18 (Y): HA 4.839 4.839 5.440 -0.601 RESID 18 (Y): H 8.691 8.691 8.897 -0.206 RESID 19 (Y): HA 5.299 5.299 5.322 -0.023 RESID 19 (Y): H 9.126 9.126 9.476 -0.350 RESID 20 (F): HA 5.666 5.666 5.523 0.143 RESID 20 (F): H 9.271 9.271 9.616 -0.345 RESID 21 (N): HA 4.400 4.400 4.132 0.268 RESID 21 (N): H 8.076 8.076 8.304 -0.228 RESID 22 (H): HA 4.092 4.092 4.358 -0.266 RESID 22 (H): H 8.155 8.155 8.823 -0.668 RESID 23 (I): HA 3.829 3.829 4.107 -0.278 RESID 23 (I): H 8.337 8.337 7.467 0.870 RESID 24 (T): HA 4.095 4.095 4.241 -0.146 RESID 24 (T): H 7.392 7.392 8.004 -0.612 RESID 25 (N): HA 4.131 4.131 3.588 0.543 RESID 25 (N): H 8.055 8.055 8.282 -0.227 RESID 26 (A): HA 4.468 4.468 4.207 0.261 RESID 26 (A): H 7.075 7.075 7.255 -0.180 RESID 27 (S): HA 6.015 6.015 5.792 0.223 RESID 27 (S): H 8.479 8.479 8.390 0.089 RESID 28 (Q): HA 5.101 5.101 4.491 0.610 RESID 28 (Q): H 9.597 9.597 9.240 0.357 RESID 29 (F): HA 4.796 4.796 4.729 0.067 RESID 29 (F): H 9.102 9.102 8.564 0.538 RESID 30 (E): HA 4.287 4.287 4.241 0.046 RESID 30 (E): H 8.317 8.317 8.030 0.287 RESID 31 (R): HA 2.749 2.749 3.482 -0.733 RESID 31 (R): H 8.599 8.599 8.460 0.139 RESID 32 (P): HA 3.876 3.876 4.139 -0.263 RESID 33 (S): HA 4.295 4.295 4.357 -0.062 RESID 33 (S): H 8.255 8.255 7.795 0.460 N HA C CA CB H RESID 3 (P): ----- 0.200 ----- ----- ----- ----- RESID 4 (P): ----- -0.030 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.290 RESID 6 (W): ----- 0.397 ----- ----- ----- -0.395 RESID 7 (E): ----- 0.121 ----- ----- ----- 0.531 RESID 8 (K): ----- 0.883 ----- ----- ----- 0.823 RESID 9 (R): ----- 0.043 ----- ----- ----- -0.019 RESID 10 (M): ----- 0.041 ----- ----- ----- -0.265 RESID 11 (F): ----- -0.143 ----- ----- ----- -0.280 RESID 12 (R): ----- 0.095 ----- ----- ----- 0.659 RESID 13 (S): ----- 0.064 ----- ----- ----- -0.708 RESID 14 (N): ----- -0.037 ----- ----- ----- -0.618 RESID 15 (G): ----- ----- ----- ----- ----- -0.310 RESID 16 (T): ----- 0.229 ----- ----- ----- -0.722 RESID 17 (V): ----- 0.093 ----- ----- ----- -0.016 RESID 18 (Y): ----- -0.601 ----- ----- ----- -0.206 RESID 19 (Y): ----- -0.023 ----- ----- ----- -0.350 RESID 20 (F): ----- 0.143 ----- ----- ----- -0.345 RESID 21 (N): ----- 0.268 ----- ----- ----- -0.228 RESID 22 (H): ----- -0.266 ----- ----- ----- -0.668 RESID 23 (I): ----- -0.278 ----- ----- ----- 0.870 RESID 24 (T): ----- -0.146 ----- ----- ----- -0.612 RESID 25 (N): ----- 0.543 ----- ----- ----- -0.227 RESID 26 (A): ----- 0.261 ----- ----- ----- -0.180 RESID 27 (S): ----- 0.223 ----- ----- ----- 0.089 RESID 28 (Q): ----- 0.610 ----- ----- ----- 0.357 RESID 29 (F): ----- 0.067 ----- ----- ----- 0.538 RESID 30 (E): ----- 0.046 ----- ----- ----- 0.287 RESID 31 (R): ----- -0.733 ----- ----- ----- 0.139 RESID 32 (P): ----- -0.263 ----- ----- ----- ----- RESID 33 (S): ----- -0.062 ----- ----- ----- 0.460 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 34 Average Difference: -0.096 +/- 0.323 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: 0.464 ppm Count: 28 Average Difference: 0.039 +/- 0.470 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.496 0.123 RESID 3 (P): HA 4.861 4.861 4.644 0.217 RESID 4 (P): HA 4.355 4.355 4.381 -0.026 RESID 5 (G): H 8.818 8.818 8.523 0.295 RESID 6 (W): HA 5.187 5.187 4.649 0.538 RESID 6 (W): H 7.339 7.339 7.784 -0.445 RESID 7 (E): HA 4.781 4.781 4.596 0.185 RESID 7 (E): H 9.755 9.755 9.240 0.515 RESID 8 (K): HA 4.349 4.349 3.521 0.828 RESID 8 (K): H 8.967 8.967 8.004 0.963 RESID 9 (R): HA 4.436 4.436 4.415 0.021 RESID 9 (R): H 8.840 8.840 8.852 -0.012 RESID 10 (M): HA 5.216 5.216 5.202 0.014 RESID 10 (M): H 8.088 8.088 8.390 -0.302 RESID 11 (F): HA 4.704 4.704 4.713 -0.009 RESID 11 (F): H 9.269 9.269 9.621 -0.352 RESID 12 (R): HA 4.118 4.118 4.068 0.050 RESID 12 (R): H 8.845 8.845 8.103 0.742 RESID 13 (S): HA 4.312 4.312 4.280 0.032 RESID 13 (S): H 7.971 7.971 8.753 -0.782 RESID 14 (N): HA 4.875 4.875 4.912 -0.037 RESID 14 (N): H 7.480 7.480 8.377 -0.897 RESID 15 (G): H 8.361 8.361 8.606 -0.245 RESID 16 (T): HA 4.312 4.312 4.129 0.183 RESID 16 (T): H 7.971 7.971 8.735 -0.764 RESID 17 (V): HA 4.718 4.718 4.695 0.023 RESID 17 (V): H 8.632 8.632 8.743 -0.111 RESID 18 (Y): HA 4.839 4.839 5.176 -0.337 RESID 18 (Y): H 8.691 8.691 8.918 -0.227 RESID 19 (Y): HA 5.299 5.299 5.296 0.003 RESID 19 (Y): H 9.126 9.126 9.499 -0.373 RESID 20 (F): HA 5.666 5.666 5.457 0.209 RESID 20 (F): H 9.271 9.271 9.527 -0.256 RESID 21 (N): HA 4.400 4.400 4.132 0.268 RESID 21 (N): H 8.076 8.076 8.219 -0.143 RESID 22 (H): HA 4.092 4.092 4.501 -0.409 RESID 22 (H): H 8.155 8.155 8.832 -0.677 RESID 23 (I): HA 3.829 3.829 4.088 -0.259 RESID 23 (I): H 8.337 8.337 7.998 0.339 RESID 24 (T): HA 4.095 4.095 4.271 -0.176 RESID 24 (T): H 7.392 7.392 8.077 -0.685 RESID 25 (N): HA 4.131 4.131 3.733 0.398 RESID 25 (N): H 8.055 8.055 8.240 -0.185 RESID 26 (A): HA 4.468 4.468 4.199 0.269 RESID 26 (A): H 7.075 7.075 7.205 -0.130 RESID 27 (S): HA 6.015 6.015 5.607 0.408 RESID 27 (S): H 8.479 8.479 8.558 -0.079 RESID 28 (Q): HA 5.101 5.101 4.518 0.583 RESID 28 (Q): H 9.597 9.597 9.330 0.267 RESID 29 (F): HA 4.796 4.796 4.696 0.100 RESID 29 (F): H 9.102 9.102 8.581 0.521 RESID 30 (E): HA 4.287 4.287 4.124 0.163 RESID 30 (E): H 8.317 8.317 7.662 0.654 RESID 31 (R): HA 2.749 2.749 3.680 -0.931 RESID 31 (R): H 8.599 8.599 8.330 0.269 RESID 32 (P): HA 3.876 3.876 4.562 -0.686 RESID 33 (S): HA 4.295 4.295 4.239 0.056 RESID 33 (S): H 8.255 8.255 8.222 0.033 N HA C CA CB H RESID 3 (P): ----- 0.217 ----- ----- ----- ----- RESID 4 (P): ----- -0.026 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.295 RESID 6 (W): ----- 0.538 ----- ----- ----- -0.445 RESID 7 (E): ----- 0.185 ----- ----- ----- 0.515 RESID 8 (K): ----- 0.828 ----- ----- ----- 0.963 RESID 9 (R): ----- 0.021 ----- ----- ----- -0.012 RESID 10 (M): ----- 0.014 ----- ----- ----- -0.302 RESID 11 (F): ----- -0.009 ----- ----- ----- -0.352 RESID 12 (R): ----- 0.050 ----- ----- ----- 0.742 RESID 13 (S): ----- 0.032 ----- ----- ----- -0.782 RESID 14 (N): ----- -0.037 ----- ----- ----- -0.897 RESID 15 (G): ----- ----- ----- ----- ----- -0.245 RESID 16 (T): ----- 0.183 ----- ----- ----- -0.764 RESID 17 (V): ----- 0.023 ----- ----- ----- -0.111 RESID 18 (Y): ----- -0.337 ----- ----- ----- -0.227 RESID 19 (Y): ----- 0.003 ----- ----- ----- -0.373 RESID 20 (F): ----- 0.209 ----- ----- ----- -0.256 RESID 21 (N): ----- 0.268 ----- ----- ----- -0.143 RESID 22 (H): ----- -0.409 ----- ----- ----- -0.677 RESID 23 (I): ----- -0.259 ----- ----- ----- 0.339 RESID 24 (T): ----- -0.176 ----- ----- ----- -0.685 RESID 25 (N): ----- 0.398 ----- ----- ----- -0.185 RESID 26 (A): ----- 0.269 ----- ----- ----- -0.130 RESID 27 (S): ----- 0.408 ----- ----- ----- -0.079 RESID 28 (Q): ----- 0.583 ----- ----- ----- 0.267 RESID 29 (F): ----- 0.100 ----- ----- ----- 0.521 RESID 30 (E): ----- 0.163 ----- ----- ----- 0.654 RESID 31 (R): ----- -0.931 ----- ----- ----- 0.269 RESID 32 (P): ----- -0.686 ----- ----- ----- ----- RESID 33 (S): ----- 0.056 ----- ----- ----- 0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 34 Average Difference: -0.091 +/- 0.349 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: 0.483 ppm Count: 28 Average Difference: 0.074 +/- 0.486 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.354 0.265 RESID 3 (P): HA 4.861 4.861 4.600 0.261 RESID 4 (P): HA 4.355 4.355 4.210 0.145 RESID 5 (G): H 8.818 8.818 9.107 -0.289 RESID 6 (W): HA 5.187 5.187 4.747 0.440 RESID 6 (W): H 7.339 7.339 7.763 -0.424 RESID 7 (E): HA 4.781 4.781 4.728 0.053 RESID 7 (E): H 9.755 9.755 9.226 0.529 RESID 8 (K): HA 4.349 4.349 3.419 0.930 RESID 8 (K): H 8.967 8.967 8.144 0.823 RESID 9 (R): HA 4.436 4.436 4.399 0.037 RESID 9 (R): H 8.840 8.840 8.939 -0.099 RESID 10 (M): HA 5.216 5.216 5.161 0.055 RESID 10 (M): H 8.088 8.088 8.409 -0.321 RESID 11 (F): HA 4.704 4.704 4.866 -0.162 RESID 11 (F): H 9.269 9.269 9.619 -0.350 RESID 12 (R): HA 4.118 4.118 4.212 -0.094 RESID 12 (R): H 8.845 8.845 8.053 0.792 RESID 13 (S): HA 4.312 4.312 4.317 -0.005 RESID 13 (S): H 7.971 7.971 8.503 -0.532 RESID 14 (N): HA 4.875 4.875 4.858 0.017 RESID 14 (N): H 7.480 7.480 8.320 -0.840 RESID 15 (G): H 8.361 8.361 8.553 -0.192 RESID 16 (T): HA 4.312 4.312 4.177 0.135 RESID 16 (T): H 7.971 7.971 8.730 -0.759 RESID 17 (V): HA 4.718 4.718 4.654 0.064 RESID 17 (V): H 8.632 8.632 8.908 -0.276 RESID 18 (Y): HA 4.839 4.839 5.976 -1.137 RESID 18 (Y): H 8.691 8.691 9.202 -0.511 RESID 19 (Y): HA 5.299 5.299 5.298 0.001 RESID 19 (Y): H 9.126 9.126 9.637 -0.511 RESID 20 (F): HA 5.666 5.666 5.428 0.238 RESID 20 (F): H 9.271 9.271 9.603 -0.332 RESID 21 (N): HA 4.400 4.400 4.344 0.056 RESID 21 (N): H 8.076 8.076 8.128 -0.052 RESID 22 (H): HA 4.092 4.092 4.602 -0.510 RESID 22 (H): H 8.155 8.155 8.981 -0.826 RESID 23 (I): HA 3.829 3.829 4.107 -0.278 RESID 23 (I): H 8.337 8.337 7.540 0.797 RESID 24 (T): HA 4.095 4.095 4.245 -0.150 RESID 24 (T): H 7.392 7.392 7.957 -0.565 RESID 25 (N): HA 4.131 4.131 3.632 0.499 RESID 25 (N): H 8.055 8.055 8.273 -0.218 RESID 26 (A): HA 4.468 4.468 4.264 0.204 RESID 26 (A): H 7.075 7.075 7.214 -0.139 RESID 27 (S): HA 6.015 6.015 5.760 0.255 RESID 27 (S): H 8.479 8.479 8.404 0.075 RESID 28 (Q): HA 5.101 5.101 4.514 0.587 RESID 28 (Q): H 9.597 9.597 9.190 0.407 RESID 29 (F): HA 4.796 4.796 4.700 0.096 RESID 29 (F): H 9.102 9.102 8.643 0.459 RESID 30 (E): HA 4.287 4.287 4.280 0.007 RESID 30 (E): H 8.317 8.317 7.771 0.546 RESID 31 (R): HA 2.749 2.749 3.726 -0.977 RESID 31 (R): H 8.599 8.599 8.343 0.256 RESID 32 (P): HA 3.876 3.876 4.267 -0.391 RESID 33 (S): HA 4.295 4.295 4.668 -0.373 RESID 33 (S): H 8.255 8.255 7.972 0.283 N HA C CA CB H RESID 3 (P): ----- 0.261 ----- ----- ----- ----- RESID 4 (P): ----- 0.145 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- -0.289 RESID 6 (W): ----- 0.440 ----- ----- ----- -0.424 RESID 7 (E): ----- 0.053 ----- ----- ----- 0.529 RESID 8 (K): ----- 0.930 ----- ----- ----- 0.823 RESID 9 (R): ----- 0.037 ----- ----- ----- -0.099 RESID 10 (M): ----- 0.055 ----- ----- ----- -0.321 RESID 11 (F): ----- -0.162 ----- ----- ----- -0.350 RESID 12 (R): ----- -0.094 ----- ----- ----- 0.792 RESID 13 (S): ----- -0.005 ----- ----- ----- -0.532 RESID 14 (N): ----- 0.017 ----- ----- ----- -0.840 RESID 15 (G): ----- ----- ----- ----- ----- -0.192 RESID 16 (T): ----- 0.135 ----- ----- ----- -0.759 RESID 17 (V): ----- 0.064 ----- ----- ----- -0.276 RESID 18 (Y): ----- -1.137 ----- ----- ----- -0.511 RESID 19 (Y): ----- 0.001 ----- ----- ----- -0.511 RESID 20 (F): ----- 0.238 ----- ----- ----- -0.332 RESID 21 (N): ----- 0.056 ----- ----- ----- -0.052 RESID 22 (H): ----- -0.510 ----- ----- ----- -0.826 RESID 23 (I): ----- -0.278 ----- ----- ----- 0.797 RESID 24 (T): ----- -0.150 ----- ----- ----- -0.565 RESID 25 (N): ----- 0.499 ----- ----- ----- -0.218 RESID 26 (A): ----- 0.204 ----- ----- ----- -0.139 RESID 27 (S): ----- 0.255 ----- ----- ----- 0.075 RESID 28 (Q): ----- 0.587 ----- ----- ----- 0.407 RESID 29 (F): ----- 0.096 ----- ----- ----- 0.459 RESID 30 (E): ----- 0.007 ----- ----- ----- 0.546 RESID 31 (R): ----- -0.977 ----- ----- ----- 0.256 RESID 32 (P): ----- -0.391 ----- ----- ----- ----- RESID 33 (S): ----- -0.373 ----- ----- ----- 0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 34 Average Difference: -0.048 +/- 0.409 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: 28 Average Difference: 0.081 +/- 0.500 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.722 -0.103 RESID 3 (P): HA 4.861 4.861 4.729 0.132 RESID 4 (P): HA 4.355 4.355 4.383 -0.028 RESID 5 (G): H 8.818 8.818 8.573 0.245 RESID 6 (W): HA 5.187 5.187 4.941 0.246 RESID 6 (W): H 7.339 7.339 7.713 -0.374 RESID 7 (E): HA 4.781 4.781 4.904 -0.123 RESID 7 (E): H 9.755 9.755 9.366 0.390 RESID 8 (K): HA 4.349 4.349 3.480 0.869 RESID 8 (K): H 8.967 8.967 8.257 0.710 RESID 9 (R): HA 4.436 4.436 4.421 0.015 RESID 9 (R): H 8.840 8.840 8.818 0.022 RESID 10 (M): HA 5.216 5.216 5.209 0.007 RESID 10 (M): H 8.088 8.088 8.425 -0.337 RESID 11 (F): HA 4.704 4.704 4.783 -0.079 RESID 11 (F): H 9.269 9.269 9.587 -0.318 RESID 12 (R): HA 4.118 4.118 4.175 -0.057 RESID 12 (R): H 8.845 8.845 7.967 0.878 RESID 13 (S): HA 4.312 4.312 4.213 0.099 RESID 13 (S): H 7.971 7.971 8.709 -0.738 RESID 14 (N): HA 4.875 4.875 4.919 -0.044 RESID 14 (N): H 7.480 7.480 8.049 -0.569 RESID 15 (G): H 8.361 8.361 8.700 -0.339 RESID 16 (T): HA 4.312 4.312 4.141 0.171 RESID 16 (T): H 7.971 7.971 8.742 -0.771 RESID 17 (V): HA 4.718 4.718 4.706 0.012 RESID 17 (V): H 8.632 8.632 8.675 -0.043 RESID 18 (Y): HA 4.839 4.839 5.153 -0.314 RESID 18 (Y): H 8.691 8.691 9.032 -0.341 RESID 19 (Y): HA 5.299 5.299 5.224 0.075 RESID 19 (Y): H 9.126 9.126 9.464 -0.338 RESID 20 (F): HA 5.666 5.666 5.491 0.175 RESID 20 (F): H 9.271 9.271 9.670 -0.399 RESID 21 (N): HA 4.400 4.400 4.236 0.164 RESID 21 (N): H 8.076 8.076 8.242 -0.166 RESID 22 (H): HA 4.092 4.092 4.530 -0.438 RESID 22 (H): H 8.155 8.155 9.007 -0.852 RESID 23 (I): HA 3.829 3.829 4.088 -0.259 RESID 23 (I): H 8.337 8.337 7.499 0.838 RESID 24 (T): HA 4.095 4.095 4.303 -0.208 RESID 24 (T): H 7.392 7.392 8.025 -0.633 RESID 25 (N): HA 4.131 4.131 3.695 0.436 RESID 25 (N): H 8.055 8.055 8.419 -0.364 RESID 26 (A): HA 4.468 4.468 4.282 0.186 RESID 26 (A): H 7.075 7.075 7.266 -0.191 RESID 27 (S): HA 6.015 6.015 5.801 0.214 RESID 27 (S): H 8.479 8.479 8.489 -0.010 RESID 28 (Q): HA 5.101 5.101 4.423 0.678 RESID 28 (Q): H 9.597 9.597 9.050 0.547 RESID 29 (F): HA 4.796 4.796 4.684 0.112 RESID 29 (F): H 9.102 9.102 8.442 0.660 RESID 30 (E): HA 4.287 4.287 4.195 0.092 RESID 30 (E): H 8.317 8.317 8.025 0.292 RESID 31 (R): HA 2.749 2.749 3.717 -0.968 RESID 31 (R): H 8.599 8.599 8.471 0.128 RESID 32 (P): HA 3.876 3.876 4.124 -0.248 RESID 33 (S): HA 4.295 4.295 4.574 -0.279 RESID 33 (S): H 8.255 8.255 7.554 0.701 N HA C CA CB H RESID 3 (P): ----- 0.132 ----- ----- ----- ----- RESID 4 (P): ----- -0.028 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.245 RESID 6 (W): ----- 0.246 ----- ----- ----- -0.374 RESID 7 (E): ----- -0.123 ----- ----- ----- 0.390 RESID 8 (K): ----- 0.869 ----- ----- ----- 0.710 RESID 9 (R): ----- 0.015 ----- ----- ----- 0.022 RESID 10 (M): ----- 0.007 ----- ----- ----- -0.337 RESID 11 (F): ----- -0.079 ----- ----- ----- -0.318 RESID 12 (R): ----- -0.057 ----- ----- ----- 0.878 RESID 13 (S): ----- 0.099 ----- ----- ----- -0.738 RESID 14 (N): ----- -0.044 ----- ----- ----- -0.569 RESID 15 (G): ----- ----- ----- ----- ----- -0.339 RESID 16 (T): ----- 0.171 ----- ----- ----- -0.771 RESID 17 (V): ----- 0.012 ----- ----- ----- -0.043 RESID 18 (Y): ----- -0.314 ----- ----- ----- -0.341 RESID 19 (Y): ----- 0.075 ----- ----- ----- -0.338 RESID 20 (F): ----- 0.175 ----- ----- ----- -0.399 RESID 21 (N): ----- 0.164 ----- ----- ----- -0.166 RESID 22 (H): ----- -0.438 ----- ----- ----- -0.852 RESID 23 (I): ----- -0.259 ----- ----- ----- 0.838 RESID 24 (T): ----- -0.208 ----- ----- ----- -0.633 RESID 25 (N): ----- 0.436 ----- ----- ----- -0.364 RESID 26 (A): ----- 0.186 ----- ----- ----- -0.191 RESID 27 (S): ----- 0.214 ----- ----- ----- -0.010 RESID 28 (Q): ----- 0.678 ----- ----- ----- 0.547 RESID 29 (F): ----- 0.112 ----- ----- ----- 0.660 RESID 30 (E): ----- 0.092 ----- ----- ----- 0.292 RESID 31 (R): ----- -0.968 ----- ----- ----- 0.128 RESID 32 (P): ----- -0.248 ----- ----- ----- ----- RESID 33 (S): ----- -0.279 ----- ----- ----- 0.701 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 34 Average Difference: -0.054 +/- 0.334 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: 0.506 ppm Count: 28 Average Difference: 0.049 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.823 -0.204 RESID 3 (P): HA 4.861 4.861 4.702 0.159 RESID 4 (P): HA 4.355 4.355 4.321 0.034 RESID 5 (G): H 8.818 8.818 8.535 0.283 RESID 6 (W): HA 5.187 5.187 4.902 0.285 RESID 6 (W): H 7.339 7.339 7.630 -0.291 RESID 7 (E): HA 4.781 4.781 4.787 -0.006 RESID 7 (E): H 9.755 9.755 9.336 0.419 RESID 8 (K): HA 4.349 4.349 3.198 1.151 RESID 8 (K): H 8.967 8.967 8.269 0.698 RESID 9 (R): HA 4.436 4.436 4.322 0.114 RESID 9 (R): H 8.840 8.840 8.756 0.084 RESID 10 (M): HA 5.216 5.216 5.049 0.167 RESID 10 (M): H 8.088 8.088 8.273 -0.185 RESID 11 (F): HA 4.704 4.704 4.916 -0.212 RESID 11 (F): H 9.269 9.269 9.434 -0.165 RESID 12 (R): HA 4.118 4.118 4.069 0.049 RESID 12 (R): H 8.845 8.845 8.414 0.431 RESID 13 (S): HA 4.312 4.312 4.260 0.052 RESID 13 (S): H 7.971 7.971 8.620 -0.649 RESID 14 (N): HA 4.875 4.875 4.924 -0.049 RESID 14 (N): H 7.480 7.480 8.088 -0.608 RESID 15 (G): H 8.361 8.361 8.572 -0.211 RESID 16 (T): HA 4.312 4.312 4.102 0.210 RESID 16 (T): H 7.971 7.971 8.568 -0.597 RESID 17 (V): HA 4.718 4.718 4.472 0.246 RESID 17 (V): H 8.632 8.632 8.527 0.105 RESID 18 (Y): HA 4.839 4.839 5.428 -0.589 RESID 18 (Y): H 8.691 8.691 8.767 -0.076 RESID 19 (Y): HA 5.299 5.299 5.466 -0.167 RESID 19 (Y): H 9.126 9.126 9.517 -0.391 RESID 20 (F): HA 5.666 5.666 5.635 0.031 RESID 20 (F): H 9.271 9.271 9.743 -0.472 RESID 21 (N): HA 4.400 4.400 4.248 0.152 RESID 21 (N): H 8.076 8.076 8.396 -0.320 RESID 22 (H): HA 4.092 4.092 4.523 -0.431 RESID 22 (H): H 8.155 8.155 8.942 -0.787 RESID 23 (I): HA 3.829 3.829 4.116 -0.287 RESID 23 (I): H 8.337 8.337 8.130 0.207 RESID 24 (T): HA 4.095 4.095 4.299 -0.204 RESID 24 (T): H 7.392 7.392 7.957 -0.565 RESID 25 (N): HA 4.131 4.131 3.585 0.546 RESID 25 (N): H 8.055 8.055 8.393 -0.338 RESID 26 (A): HA 4.468 4.468 4.196 0.272 RESID 26 (A): H 7.075 7.075 7.202 -0.127 RESID 27 (S): HA 6.015 6.015 5.986 0.029 RESID 27 (S): H 8.479 8.479 8.681 -0.202 RESID 28 (Q): HA 5.101 5.101 5.026 0.075 RESID 28 (Q): H 9.597 9.597 9.364 0.233 RESID 29 (F): HA 4.796 4.796 4.620 0.176 RESID 29 (F): H 9.102 9.102 9.162 -0.060 RESID 30 (E): HA 4.287 4.287 4.349 -0.062 RESID 30 (E): H 8.317 8.317 8.311 0.006 RESID 31 (R): HA 2.749 2.749 3.977 -1.228 RESID 31 (R): H 8.599 8.599 8.457 0.142 RESID 32 (P): HA 3.876 3.876 4.176 -0.300 RESID 33 (S): HA 4.295 4.295 4.902 -0.607 RESID 33 (S): H 8.255 8.255 7.653 0.602 N HA C CA CB H RESID 3 (P): ----- 0.159 ----- ----- ----- ----- RESID 4 (P): ----- 0.034 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.283 RESID 6 (W): ----- 0.285 ----- ----- ----- -0.291 RESID 7 (E): ----- -0.006 ----- ----- ----- 0.419 RESID 8 (K): ----- 1.151 ----- ----- ----- 0.698 RESID 9 (R): ----- 0.114 ----- ----- ----- 0.084 RESID 10 (M): ----- 0.167 ----- ----- ----- -0.185 RESID 11 (F): ----- -0.212 ----- ----- ----- -0.165 RESID 12 (R): ----- 0.049 ----- ----- ----- 0.431 RESID 13 (S): ----- 0.052 ----- ----- ----- -0.649 RESID 14 (N): ----- -0.049 ----- ----- ----- -0.608 RESID 15 (G): ----- ----- ----- ----- ----- -0.211 RESID 16 (T): ----- 0.210 ----- ----- ----- -0.597 RESID 17 (V): ----- 0.246 ----- ----- ----- 0.105 RESID 18 (Y): ----- -0.589 ----- ----- ----- -0.076 RESID 19 (Y): ----- -0.167 ----- ----- ----- -0.391 RESID 20 (F): ----- 0.031 ----- ----- ----- -0.472 RESID 21 (N): ----- 0.152 ----- ----- ----- -0.320 RESID 22 (H): ----- -0.431 ----- ----- ----- -0.787 RESID 23 (I): ----- -0.287 ----- ----- ----- 0.207 RESID 24 (T): ----- -0.204 ----- ----- ----- -0.565 RESID 25 (N): ----- 0.546 ----- ----- ----- -0.338 RESID 26 (A): ----- 0.272 ----- ----- ----- -0.127 RESID 27 (S): ----- 0.029 ----- ----- ----- -0.202 RESID 28 (Q): ----- 0.075 ----- ----- ----- 0.233 RESID 29 (F): ----- 0.176 ----- ----- ----- -0.060 RESID 30 (E): ----- -0.062 ----- ----- ----- 0.006 RESID 31 (R): ----- -1.228 ----- ----- ----- 0.142 RESID 32 (P): ----- -0.300 ----- ----- ----- ----- RESID 33 (S): ----- -0.607 ----- ----- ----- 0.602 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 34 Average Difference: -0.033 +/- 0.409 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: 0.395 ppm Count: 28 Average Difference: 0.101 +/- 0.388 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.862 -0.243 RESID 3 (P): HA 4.861 4.861 4.676 0.185 RESID 4 (P): HA 4.355 4.355 4.383 -0.028 RESID 5 (G): H 8.818 8.818 8.525 0.293 RESID 6 (W): HA 5.187 5.187 4.797 0.390 RESID 6 (W): H 7.339 7.339 7.729 -0.390 RESID 7 (E): HA 4.781 4.781 4.689 0.092 RESID 7 (E): H 9.755 9.755 9.361 0.394 RESID 8 (K): HA 4.349 4.349 3.501 0.848 RESID 8 (K): H 8.967 8.967 8.048 0.919 RESID 9 (R): HA 4.436 4.436 4.380 0.056 RESID 9 (R): H 8.840 8.840 8.883 -0.043 RESID 10 (M): HA 5.216 5.216 5.257 -0.041 RESID 10 (M): H 8.088 8.088 8.390 -0.302 RESID 11 (F): HA 4.704 4.704 4.930 -0.226 RESID 11 (F): H 9.269 9.269 9.513 -0.244 RESID 12 (R): HA 4.118 4.118 4.241 -0.123 RESID 12 (R): H 8.845 8.845 8.533 0.312 RESID 13 (S): HA 4.312 4.312 4.186 0.126 RESID 13 (S): H 7.971 7.971 9.005 -1.034 RESID 14 (N): HA 4.875 4.875 4.754 0.121 RESID 14 (N): H 7.480 7.480 7.798 -0.319 RESID 15 (G): H 8.361 8.361 8.519 -0.158 RESID 16 (T): HA 4.312 4.312 4.175 0.137 RESID 16 (T): H 7.971 7.971 8.560 -0.589 RESID 17 (V): HA 4.718 4.718 4.651 0.067 RESID 17 (V): H 8.632 8.632 8.670 -0.038 RESID 18 (Y): HA 4.839 4.839 5.153 -0.314 RESID 18 (Y): H 8.691 8.691 8.850 -0.159 RESID 19 (Y): HA 5.299 5.299 5.350 -0.051 RESID 19 (Y): H 9.126 9.126 9.517 -0.391 RESID 20 (F): HA 5.666 5.666 5.410 0.256 RESID 20 (F): H 9.271 9.271 9.621 -0.350 RESID 21 (N): HA 4.400 4.400 4.264 0.136 RESID 21 (N): H 8.076 8.076 8.242 -0.166 RESID 22 (H): HA 4.092 4.092 4.435 -0.343 RESID 22 (H): H 8.155 8.155 8.802 -0.647 RESID 23 (I): HA 3.829 3.829 4.105 -0.276 RESID 23 (I): H 8.337 8.337 7.484 0.853 RESID 24 (T): HA 4.095 4.095 4.205 -0.110 RESID 24 (T): H 7.392 7.392 7.975 -0.583 RESID 25 (N): HA 4.131 4.131 3.749 0.382 RESID 25 (N): H 8.055 8.055 8.277 -0.222 RESID 26 (A): HA 4.468 4.468 4.163 0.305 RESID 26 (A): H 7.075 7.075 7.253 -0.178 RESID 27 (S): HA 6.015 6.015 5.601 0.414 RESID 27 (S): H 8.479 8.479 8.329 0.150 RESID 28 (Q): HA 5.101 5.101 4.403 0.698 RESID 28 (Q): H 9.597 9.597 9.169 0.428 RESID 29 (F): HA 4.796 4.796 4.705 0.091 RESID 29 (F): H 9.102 9.102 8.632 0.470 RESID 30 (E): HA 4.287 4.287 4.243 0.044 RESID 30 (E): H 8.317 8.317 7.725 0.592 RESID 31 (R): HA 2.749 2.749 3.797 -1.048 RESID 31 (R): H 8.599 8.599 8.332 0.267 RESID 32 (P): HA 3.876 3.876 4.415 -0.539 RESID 33 (S): HA 4.295 4.295 4.642 -0.347 RESID 33 (S): H 8.255 8.255 8.322 -0.067 N HA C CA CB H RESID 3 (P): ----- 0.185 ----- ----- ----- ----- RESID 4 (P): ----- -0.028 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.293 RESID 6 (W): ----- 0.390 ----- ----- ----- -0.390 RESID 7 (E): ----- 0.092 ----- ----- ----- 0.394 RESID 8 (K): ----- 0.848 ----- ----- ----- 0.919 RESID 9 (R): ----- 0.056 ----- ----- ----- -0.043 RESID 10 (M): ----- -0.041 ----- ----- ----- -0.302 RESID 11 (F): ----- -0.226 ----- ----- ----- -0.244 RESID 12 (R): ----- -0.123 ----- ----- ----- 0.312 RESID 13 (S): ----- 0.126 ----- ----- ----- -1.034 RESID 14 (N): ----- 0.121 ----- ----- ----- -0.319 RESID 15 (G): ----- ----- ----- ----- ----- -0.158 RESID 16 (T): ----- 0.137 ----- ----- ----- -0.589 RESID 17 (V): ----- 0.067 ----- ----- ----- -0.038 RESID 18 (Y): ----- -0.314 ----- ----- ----- -0.159 RESID 19 (Y): ----- -0.051 ----- ----- ----- -0.391 RESID 20 (F): ----- 0.256 ----- ----- ----- -0.350 RESID 21 (N): ----- 0.136 ----- ----- ----- -0.166 RESID 22 (H): ----- -0.343 ----- ----- ----- -0.647 RESID 23 (I): ----- -0.276 ----- ----- ----- 0.853 RESID 24 (T): ----- -0.110 ----- ----- ----- -0.583 RESID 25 (N): ----- 0.382 ----- ----- ----- -0.222 RESID 26 (A): ----- 0.305 ----- ----- ----- -0.178 RESID 27 (S): ----- 0.414 ----- ----- ----- 0.150 RESID 28 (Q): ----- 0.698 ----- ----- ----- 0.428 RESID 29 (F): ----- 0.091 ----- ----- ----- 0.470 RESID 30 (E): ----- 0.044 ----- ----- ----- 0.592 RESID 31 (R): ----- -1.048 ----- ----- ----- 0.267 RESID 32 (P): ----- -0.539 ----- ----- ----- ----- RESID 33 (S): ----- -0.347 ----- ----- ----- -0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 34 Average Difference: -0.064 +/- 0.370 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: 0.454 ppm Count: 28 Average Difference: 0.043 +/- 0.461 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.654 -0.035 RESID 3 (P): HA 4.861 4.861 4.716 0.145 RESID 4 (P): HA 4.355 4.355 4.392 -0.037 RESID 5 (G): H 8.818 8.818 8.514 0.304 RESID 6 (W): HA 5.187 5.187 4.900 0.287 RESID 6 (W): H 7.339 7.339 7.717 -0.378 RESID 7 (E): HA 4.781 4.781 4.745 0.036 RESID 7 (E): H 9.755 9.755 9.406 0.349 RESID 8 (K): HA 4.349 4.349 3.569 0.780 RESID 8 (K): H 8.967 8.967 8.049 0.918 RESID 9 (R): HA 4.436 4.436 4.447 -0.011 RESID 9 (R): H 8.840 8.840 8.851 -0.011 RESID 10 (M): HA 5.216 5.216 5.195 0.021 RESID 10 (M): H 8.088 8.088 8.494 -0.406 RESID 11 (F): HA 4.704 4.704 4.772 -0.068 RESID 11 (F): H 9.269 9.269 9.577 -0.308 RESID 12 (R): HA 4.118 4.118 4.155 -0.037 RESID 12 (R): H 8.845 8.845 8.236 0.609 RESID 13 (S): HA 4.312 4.312 4.185 0.127 RESID 13 (S): H 7.971 7.971 8.596 -0.625 RESID 14 (N): HA 4.875 4.875 4.759 0.116 RESID 14 (N): H 7.480 7.480 7.778 -0.298 RESID 15 (G): H 8.361 8.361 8.426 -0.065 RESID 16 (T): HA 4.312 4.312 4.093 0.219 RESID 16 (T): H 7.971 7.971 8.523 -0.552 RESID 17 (V): HA 4.718 4.718 4.801 -0.083 RESID 17 (V): H 8.632 8.632 8.880 -0.248 RESID 18 (Y): HA 4.839 4.839 5.228 -0.389 RESID 18 (Y): H 8.691 8.691 9.128 -0.437 RESID 19 (Y): HA 5.299 5.299 5.289 0.010 RESID 19 (Y): H 9.126 9.126 9.420 -0.294 RESID 20 (F): HA 5.666 5.666 5.470 0.196 RESID 20 (F): H 9.271 9.271 9.586 -0.315 RESID 21 (N): HA 4.400 4.400 4.220 0.180 RESID 21 (N): H 8.076 8.076 8.096 -0.020 RESID 22 (H): HA 4.092 4.092 4.498 -0.406 RESID 22 (H): H 8.155 8.155 8.845 -0.690 RESID 23 (I): HA 3.829 3.829 4.096 -0.267 RESID 23 (I): H 8.337 8.337 8.137 0.200 RESID 24 (T): HA 4.095 4.095 4.222 -0.127 RESID 24 (T): H 7.392 7.392 8.107 -0.715 RESID 25 (N): HA 4.131 4.131 3.673 0.458 RESID 25 (N): H 8.055 8.055 8.134 -0.079 RESID 26 (A): HA 4.468 4.468 4.211 0.257 RESID 26 (A): H 7.075 7.075 7.181 -0.106 RESID 27 (S): HA 6.015 6.015 5.657 0.358 RESID 27 (S): H 8.479 8.479 8.459 0.020 RESID 28 (Q): HA 5.101 5.101 4.373 0.728 RESID 28 (Q): H 9.597 9.597 9.132 0.465 RESID 29 (F): HA 4.796 4.796 4.630 0.166 RESID 29 (F): H 9.102 9.102 8.648 0.454 RESID 30 (E): HA 4.287 4.287 4.073 0.214 RESID 30 (E): H 8.317 8.317 8.296 0.021 RESID 31 (R): HA 2.749 2.749 3.432 -0.683 RESID 31 (R): H 8.599 8.599 8.195 0.404 RESID 32 (P): HA 3.876 3.876 4.525 -0.649 RESID 33 (S): HA 4.295 4.295 4.304 -0.009 RESID 33 (S): H 8.255 8.255 8.471 -0.216 N HA C CA CB H RESID 3 (P): ----- 0.145 ----- ----- ----- ----- RESID 4 (P): ----- -0.037 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.304 RESID 6 (W): ----- 0.287 ----- ----- ----- -0.378 RESID 7 (E): ----- 0.036 ----- ----- ----- 0.349 RESID 8 (K): ----- 0.780 ----- ----- ----- 0.918 RESID 9 (R): ----- -0.011 ----- ----- ----- -0.011 RESID 10 (M): ----- 0.021 ----- ----- ----- -0.406 RESID 11 (F): ----- -0.068 ----- ----- ----- -0.308 RESID 12 (R): ----- -0.037 ----- ----- ----- 0.609 RESID 13 (S): ----- 0.127 ----- ----- ----- -0.625 RESID 14 (N): ----- 0.116 ----- ----- ----- -0.298 RESID 15 (G): ----- ----- ----- ----- ----- -0.065 RESID 16 (T): ----- 0.219 ----- ----- ----- -0.552 RESID 17 (V): ----- -0.083 ----- ----- ----- -0.248 RESID 18 (Y): ----- -0.389 ----- ----- ----- -0.437 RESID 19 (Y): ----- 0.010 ----- ----- ----- -0.294 RESID 20 (F): ----- 0.196 ----- ----- ----- -0.315 RESID 21 (N): ----- 0.180 ----- ----- ----- -0.020 RESID 22 (H): ----- -0.406 ----- ----- ----- -0.690 RESID 23 (I): ----- -0.267 ----- ----- ----- 0.200 RESID 24 (T): ----- -0.127 ----- ----- ----- -0.715 RESID 25 (N): ----- 0.458 ----- ----- ----- -0.079 RESID 26 (A): ----- 0.257 ----- ----- ----- -0.106 RESID 27 (S): ----- 0.358 ----- ----- ----- 0.020 RESID 28 (Q): ----- 0.728 ----- ----- ----- 0.465 RESID 29 (F): ----- 0.166 ----- ----- ----- 0.454 RESID 30 (E): ----- 0.214 ----- ----- ----- 0.021 RESID 31 (R): ----- -0.683 ----- ----- ----- 0.404 RESID 32 (P): ----- -0.649 ----- ----- ----- ----- RESID 33 (S): ----- -0.009 ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 34 Average Difference: -0.082 +/- 0.328 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: 28 Average Difference: 0.072 +/- 0.412 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.493 0.126 RESID 3 (P): HA 4.861 4.861 4.720 0.141 RESID 4 (P): HA 4.355 4.355 4.390 -0.035 RESID 5 (G): H 8.818 8.818 8.482 0.336 RESID 6 (W): HA 5.187 5.187 4.728 0.459 RESID 6 (W): H 7.339 7.339 7.710 -0.371 RESID 7 (E): HA 4.781 4.781 4.688 0.093 RESID 7 (E): H 9.755 9.755 9.312 0.443 RESID 8 (K): HA 4.349 4.349 3.432 0.917 RESID 8 (K): H 8.967 8.967 8.233 0.734 RESID 9 (R): HA 4.436 4.436 4.453 -0.017 RESID 9 (R): H 8.840 8.840 8.832 0.008 RESID 10 (M): HA 5.216 5.216 5.110 0.106 RESID 10 (M): H 8.088 8.088 8.464 -0.376 RESID 11 (F): HA 4.704 4.704 4.744 -0.040 RESID 11 (F): H 9.269 9.269 9.621 -0.352 RESID 12 (R): HA 4.118 4.118 4.155 -0.037 RESID 12 (R): H 8.845 8.845 7.928 0.917 RESID 13 (S): HA 4.312 4.312 4.233 0.079 RESID 13 (S): H 7.971 7.971 8.454 -0.483 RESID 14 (N): HA 4.875 4.875 4.909 -0.034 RESID 14 (N): H 7.480 7.480 8.345 -0.865 RESID 15 (G): H 8.361 8.361 8.546 -0.185 RESID 16 (T): HA 4.312 4.312 4.171 0.141 RESID 16 (T): H 7.971 7.971 8.743 -0.772 RESID 17 (V): HA 4.718 4.718 4.720 -0.002 RESID 17 (V): H 8.632 8.632 8.745 -0.113 RESID 18 (Y): HA 4.839 4.839 5.529 -0.690 RESID 18 (Y): H 8.691 8.691 9.359 -0.668 RESID 19 (Y): HA 5.299 5.299 5.386 -0.087 RESID 19 (Y): H 9.126 9.126 9.380 -0.254 RESID 20 (F): HA 5.666 5.666 5.388 0.278 RESID 20 (F): H 9.271 9.271 9.490 -0.219 RESID 21 (N): HA 4.400 4.400 4.220 0.180 RESID 21 (N): H 8.076 8.076 8.104 -0.028 RESID 22 (H): HA 4.092 4.092 4.366 -0.274 RESID 22 (H): H 8.155 8.155 8.876 -0.721 RESID 23 (I): HA 3.829 3.829 4.027 -0.198 RESID 23 (I): H 8.337 8.337 8.000 0.337 RESID 24 (T): HA 4.095 4.095 4.230 -0.135 RESID 24 (T): H 7.392 7.392 8.118 -0.726 RESID 25 (N): HA 4.131 4.131 3.760 0.371 RESID 25 (N): H 8.055 8.055 8.140 -0.085 RESID 26 (A): HA 4.468 4.468 4.264 0.204 RESID 26 (A): H 7.075 7.075 7.175 -0.100 RESID 27 (S): HA 6.015 6.015 5.804 0.211 RESID 27 (S): H 8.479 8.479 8.626 -0.147 RESID 28 (Q): HA 5.101 5.101 4.430 0.671 RESID 28 (Q): H 9.597 9.597 9.335 0.262 RESID 29 (F): HA 4.796 4.796 4.770 0.026 RESID 29 (F): H 9.102 9.102 8.649 0.453 RESID 30 (E): HA 4.287 4.287 4.374 -0.087 RESID 30 (E): H 8.317 8.317 8.379 -0.062 RESID 31 (R): HA 2.749 2.749 3.076 -0.327 RESID 31 (R): H 8.599 8.599 8.502 0.097 RESID 32 (P): HA 3.876 3.876 4.159 -0.283 RESID 33 (S): HA 4.295 4.295 4.016 0.279 RESID 33 (S): H 8.255 8.255 8.422 -0.167 N HA C CA CB H RESID 3 (P): ----- 0.141 ----- ----- ----- ----- RESID 4 (P): ----- -0.035 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.336 RESID 6 (W): ----- 0.459 ----- ----- ----- -0.371 RESID 7 (E): ----- 0.093 ----- ----- ----- 0.443 RESID 8 (K): ----- 0.917 ----- ----- ----- 0.734 RESID 9 (R): ----- -0.017 ----- ----- ----- 0.008 RESID 10 (M): ----- 0.106 ----- ----- ----- -0.376 RESID 11 (F): ----- -0.040 ----- ----- ----- -0.352 RESID 12 (R): ----- -0.037 ----- ----- ----- 0.917 RESID 13 (S): ----- 0.079 ----- ----- ----- -0.483 RESID 14 (N): ----- -0.034 ----- ----- ----- -0.865 RESID 15 (G): ----- ----- ----- ----- ----- -0.185 RESID 16 (T): ----- 0.141 ----- ----- ----- -0.772 RESID 17 (V): ----- -0.002 ----- ----- ----- -0.113 RESID 18 (Y): ----- -0.690 ----- ----- ----- -0.668 RESID 19 (Y): ----- -0.087 ----- ----- ----- -0.254 RESID 20 (F): ----- 0.278 ----- ----- ----- -0.219 RESID 21 (N): ----- 0.180 ----- ----- ----- -0.028 RESID 22 (H): ----- -0.274 ----- ----- ----- -0.721 RESID 23 (I): ----- -0.198 ----- ----- ----- 0.337 RESID 24 (T): ----- -0.135 ----- ----- ----- -0.726 RESID 25 (N): ----- 0.371 ----- ----- ----- -0.085 RESID 26 (A): ----- 0.204 ----- ----- ----- -0.100 RESID 27 (S): ----- 0.211 ----- ----- ----- -0.147 RESID 28 (Q): ----- 0.671 ----- ----- ----- 0.262 RESID 29 (F): ----- 0.026 ----- ----- ----- 0.453 RESID 30 (E): ----- -0.087 ----- ----- ----- -0.062 RESID 31 (R): ----- -0.327 ----- ----- ----- 0.097 RESID 32 (P): ----- -0.283 ----- ----- ----- ----- RESID 33 (S): ----- 0.279 ----- ----- ----- -0.167 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 34 Average Difference: -0.105 +/- 0.310 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: 0.455 ppm Count: 28 Average Difference: 0.111 +/- 0.449 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.266 0.353 RESID 3 (P): HA 4.861 4.861 4.615 0.246 RESID 4 (P): HA 4.355 4.355 4.224 0.131 RESID 5 (G): H 8.818 8.818 8.429 0.389 RESID 6 (W): HA 5.187 5.187 4.956 0.231 RESID 6 (W): H 7.339 7.339 7.612 -0.273 RESID 7 (E): HA 4.781 4.781 4.789 -0.008 RESID 7 (E): H 9.755 9.755 9.404 0.351 RESID 8 (K): HA 4.349 4.349 3.171 1.179 RESID 8 (K): H 8.967 8.967 8.332 0.635 RESID 9 (R): HA 4.436 4.436 4.309 0.127 RESID 9 (R): H 8.840 8.840 8.676 0.164 RESID 10 (M): HA 5.216 5.216 4.936 0.280 RESID 10 (M): H 8.088 8.088 8.307 -0.219 RESID 11 (F): HA 4.704 4.704 4.917 -0.213 RESID 11 (F): H 9.269 9.269 9.535 -0.266 RESID 12 (R): HA 4.118 4.118 4.212 -0.094 RESID 12 (R): H 8.845 8.845 8.190 0.655 RESID 13 (S): HA 4.312 4.312 4.149 0.163 RESID 13 (S): H 7.971 7.971 8.656 -0.685 RESID 14 (N): HA 4.875 4.875 4.763 0.112 RESID 14 (N): H 7.480 7.480 7.815 -0.335 RESID 15 (G): H 8.361 8.361 8.446 -0.085 RESID 16 (T): HA 4.312 4.312 4.281 0.031 RESID 16 (T): H 7.971 7.971 8.673 -0.702 RESID 17 (V): HA 4.718 4.718 4.539 0.179 RESID 17 (V): H 8.632 8.632 8.853 -0.221 RESID 18 (Y): HA 4.839 4.839 4.705 0.134 RESID 18 (Y): H 8.691 8.691 8.805 -0.114 RESID 19 (Y): HA 5.299 5.299 5.323 -0.024 RESID 19 (Y): H 9.126 9.126 9.366 -0.240 RESID 20 (F): HA 5.666 5.666 5.343 0.323 RESID 20 (F): H 9.271 9.271 9.872 -0.601 RESID 21 (N): HA 4.400 4.400 4.385 0.015 RESID 21 (N): H 8.076 8.076 8.312 -0.236 RESID 22 (H): HA 4.092 4.092 4.486 -0.394 RESID 22 (H): H 8.155 8.155 8.808 -0.653 RESID 23 (I): HA 3.829 3.829 4.099 -0.270 RESID 23 (I): H 8.337 8.337 7.518 0.819 RESID 24 (T): HA 4.095 4.095 4.228 -0.133 RESID 24 (T): H 7.392 7.392 8.059 -0.667 RESID 25 (N): HA 4.131 4.131 3.838 0.293 RESID 25 (N): H 8.055 8.055 8.263 -0.208 RESID 26 (A): HA 4.468 4.468 4.285 0.183 RESID 26 (A): H 7.075 7.075 7.323 -0.248 RESID 27 (S): HA 6.015 6.015 5.501 0.514 RESID 27 (S): H 8.479 8.479 8.460 0.019 RESID 28 (Q): HA 5.101 5.101 4.857 0.244 RESID 28 (Q): H 9.597 9.597 9.146 0.451 RESID 29 (F): HA 4.796 4.796 4.631 0.165 RESID 29 (F): H 9.102 9.102 9.239 -0.137 RESID 30 (E): HA 4.287 4.287 4.247 0.040 RESID 30 (E): H 8.317 8.317 8.221 0.096 RESID 31 (R): HA 2.749 2.749 3.867 -1.118 RESID 31 (R): H 8.599 8.599 8.321 0.278 RESID 32 (P): HA 3.876 3.876 4.114 -0.238 RESID 33 (S): HA 4.295 4.295 4.627 -0.332 RESID 33 (S): H 8.255 8.255 7.870 0.385 N HA C CA CB H RESID 3 (P): ----- 0.246 ----- ----- ----- ----- RESID 4 (P): ----- 0.131 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.389 RESID 6 (W): ----- 0.231 ----- ----- ----- -0.273 RESID 7 (E): ----- -0.008 ----- ----- ----- 0.351 RESID 8 (K): ----- 1.179 ----- ----- ----- 0.635 RESID 9 (R): ----- 0.127 ----- ----- ----- 0.164 RESID 10 (M): ----- 0.280 ----- ----- ----- -0.219 RESID 11 (F): ----- -0.213 ----- ----- ----- -0.266 RESID 12 (R): ----- -0.094 ----- ----- ----- 0.655 RESID 13 (S): ----- 0.163 ----- ----- ----- -0.685 RESID 14 (N): ----- 0.112 ----- ----- ----- -0.335 RESID 15 (G): ----- ----- ----- ----- ----- -0.085 RESID 16 (T): ----- 0.031 ----- ----- ----- -0.702 RESID 17 (V): ----- 0.179 ----- ----- ----- -0.221 RESID 18 (Y): ----- 0.134 ----- ----- ----- -0.114 RESID 19 (Y): ----- -0.024 ----- ----- ----- -0.240 RESID 20 (F): ----- 0.323 ----- ----- ----- -0.601 RESID 21 (N): ----- 0.015 ----- ----- ----- -0.236 RESID 22 (H): ----- -0.394 ----- ----- ----- -0.653 RESID 23 (I): ----- -0.270 ----- ----- ----- 0.819 RESID 24 (T): ----- -0.133 ----- ----- ----- -0.667 RESID 25 (N): ----- 0.293 ----- ----- ----- -0.208 RESID 26 (A): ----- 0.183 ----- ----- ----- -0.248 RESID 27 (S): ----- 0.514 ----- ----- ----- 0.019 RESID 28 (Q): ----- 0.244 ----- ----- ----- 0.451 RESID 29 (F): ----- 0.165 ----- ----- ----- -0.137 RESID 30 (E): ----- 0.040 ----- ----- ----- 0.096 RESID 31 (R): ----- -1.118 ----- ----- ----- 0.278 RESID 32 (P): ----- -0.238 ----- ----- ----- ----- RESID 33 (S): ----- -0.332 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 34 Average Difference: -0.127 +/- 0.386 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: 0.425 ppm Count: 28 Average Difference: 0.059 +/- 0.428 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.821 -0.202 RESID 3 (P): HA 4.861 4.861 4.757 0.104 RESID 4 (P): HA 4.355 4.355 4.381 -0.026 RESID 5 (G): H 8.818 8.818 8.545 0.273 RESID 6 (W): HA 5.187 5.187 4.937 0.250 RESID 6 (W): H 7.339 7.339 7.705 -0.366 RESID 7 (E): HA 4.781 4.781 4.753 0.028 RESID 7 (E): H 9.755 9.755 9.424 0.331 RESID 8 (K): HA 4.349 4.349 3.592 0.757 RESID 8 (K): H 8.967 8.967 8.039 0.928 RESID 9 (R): HA 4.436 4.436 4.464 -0.028 RESID 9 (R): H 8.840 8.840 8.892 -0.052 RESID 10 (M): HA 5.216 5.216 5.193 0.023 RESID 10 (M): H 8.088 8.088 8.478 -0.390 RESID 11 (F): HA 4.704 4.704 4.666 0.038 RESID 11 (F): H 9.269 9.269 9.526 -0.257 RESID 12 (R): HA 4.118 4.118 4.000 0.118 RESID 12 (R): H 8.845 8.845 8.108 0.737 RESID 13 (S): HA 4.312 4.312 4.241 0.071 RESID 13 (S): H 7.971 7.971 8.827 -0.856 RESID 14 (N): HA 4.875 4.875 4.920 -0.045 RESID 14 (N): H 7.480 7.480 8.381 -0.901 RESID 15 (G): H 8.361 8.361 8.604 -0.243 RESID 16 (T): HA 4.312 4.312 4.144 0.168 RESID 16 (T): H 7.971 7.971 8.681 -0.710 RESID 17 (V): HA 4.718 4.718 4.788 -0.070 RESID 17 (V): H 8.632 8.632 8.901 -0.269 RESID 18 (Y): HA 4.839 4.839 5.254 -0.415 RESID 18 (Y): H 8.691 8.691 9.215 -0.524 RESID 19 (Y): HA 5.299 5.299 5.311 -0.012 RESID 19 (Y): H 9.126 9.126 9.393 -0.267 RESID 20 (F): HA 5.666 5.666 5.422 0.244 RESID 20 (F): H 9.271 9.271 9.584 -0.313 RESID 21 (N): HA 4.400 4.400 4.349 0.051 RESID 21 (N): H 8.076 8.076 8.101 -0.025 RESID 22 (H): HA 4.092 4.092 4.502 -0.410 RESID 22 (H): H 8.155 8.155 8.872 -0.717 RESID 23 (I): HA 3.829 3.829 4.106 -0.277 RESID 23 (I): H 8.337 8.337 7.504 0.833 RESID 24 (T): HA 4.095 4.095 4.243 -0.148 RESID 24 (T): H 7.392 7.392 7.970 -0.578 RESID 25 (N): HA 4.131 4.131 3.654 0.477 RESID 25 (N): H 8.055 8.055 8.226 -0.171 RESID 26 (A): HA 4.468 4.468 4.304 0.164 RESID 26 (A): H 7.075 7.075 7.218 -0.143 RESID 27 (S): HA 6.015 6.015 5.812 0.203 RESID 27 (S): H 8.479 8.479 8.473 0.006 RESID 28 (Q): HA 5.101 5.101 4.457 0.644 RESID 28 (Q): H 9.597 9.597 9.181 0.416 RESID 29 (F): HA 4.796 4.796 4.774 0.022 RESID 29 (F): H 9.102 9.102 8.600 0.502 RESID 30 (E): HA 4.287 4.287 4.124 0.163 RESID 30 (E): H 8.317 8.317 8.115 0.202 RESID 31 (R): HA 2.749 2.749 3.368 -0.619 RESID 31 (R): H 8.599 8.599 8.445 0.154 RESID 32 (P): HA 3.876 3.876 4.316 -0.440 RESID 33 (S): HA 4.295 4.295 4.565 -0.270 RESID 33 (S): H 8.255 8.255 8.221 0.034 N HA C CA CB H RESID 3 (P): ----- 0.104 ----- ----- ----- ----- RESID 4 (P): ----- -0.026 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.273 RESID 6 (W): ----- 0.250 ----- ----- ----- -0.366 RESID 7 (E): ----- 0.028 ----- ----- ----- 0.331 RESID 8 (K): ----- 0.757 ----- ----- ----- 0.928 RESID 9 (R): ----- -0.028 ----- ----- ----- -0.052 RESID 10 (M): ----- 0.023 ----- ----- ----- -0.390 RESID 11 (F): ----- 0.038 ----- ----- ----- -0.257 RESID 12 (R): ----- 0.118 ----- ----- ----- 0.737 RESID 13 (S): ----- 0.071 ----- ----- ----- -0.856 RESID 14 (N): ----- -0.045 ----- ----- ----- -0.901 RESID 15 (G): ----- ----- ----- ----- ----- -0.243 RESID 16 (T): ----- 0.168 ----- ----- ----- -0.710 RESID 17 (V): ----- -0.070 ----- ----- ----- -0.269 RESID 18 (Y): ----- -0.415 ----- ----- ----- -0.524 RESID 19 (Y): ----- -0.012 ----- ----- ----- -0.267 RESID 20 (F): ----- 0.244 ----- ----- ----- -0.313 RESID 21 (N): ----- 0.051 ----- ----- ----- -0.025 RESID 22 (H): ----- -0.410 ----- ----- ----- -0.717 RESID 23 (I): ----- -0.277 ----- ----- ----- 0.833 RESID 24 (T): ----- -0.148 ----- ----- ----- -0.578 RESID 25 (N): ----- 0.477 ----- ----- ----- -0.171 RESID 26 (A): ----- 0.164 ----- ----- ----- -0.143 RESID 27 (S): ----- 0.203 ----- ----- ----- 0.006 RESID 28 (Q): ----- 0.644 ----- ----- ----- 0.416 RESID 29 (F): ----- 0.022 ----- ----- ----- 0.502 RESID 30 (E): ----- 0.163 ----- ----- ----- 0.202 RESID 31 (R): ----- -0.619 ----- ----- ----- 0.154 RESID 32 (P): ----- -0.440 ----- ----- ----- ----- RESID 33 (S): ----- -0.270 ----- ----- ----- 0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 34 Average Difference: -0.057 +/- 0.309 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: 0.487 ppm Count: 28 Average Difference: 0.084 +/- 0.489 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.497 0.122 RESID 3 (P): HA 4.861 4.861 4.658 0.203 RESID 4 (P): HA 4.355 4.355 4.387 -0.032 RESID 5 (G): H 8.818 8.818 8.543 0.275 RESID 6 (W): HA 5.187 5.187 4.818 0.369 RESID 6 (W): H 7.339 7.339 7.783 -0.444 RESID 7 (E): HA 4.781 4.781 4.841 -0.060 RESID 7 (E): H 9.755 9.755 9.338 0.417 RESID 8 (K): HA 4.349 4.349 3.253 1.096 RESID 8 (K): H 8.967 8.967 8.264 0.703 RESID 9 (R): HA 4.436 4.436 4.322 0.114 RESID 9 (R): H 8.840 8.840 8.732 0.108 RESID 10 (M): HA 5.216 5.216 4.956 0.260 RESID 10 (M): H 8.088 8.088 8.260 -0.172 RESID 11 (F): HA 4.704 4.704 4.741 -0.037 RESID 11 (F): H 9.269 9.269 9.568 -0.299 RESID 12 (R): HA 4.118 4.118 4.148 -0.030 RESID 12 (R): H 8.845 8.845 8.002 0.843 RESID 13 (S): HA 4.312 4.312 4.239 0.073 RESID 13 (S): H 7.971 7.971 8.566 -0.595 RESID 14 (N): HA 4.875 4.875 4.932 -0.057 RESID 14 (N): H 7.480 7.480 8.359 -0.879 RESID 15 (G): H 8.361 8.361 8.630 -0.269 RESID 16 (T): HA 4.312 4.312 4.169 0.143 RESID 16 (T): H 7.971 7.971 8.759 -0.788 RESID 17 (V): HA 4.718 4.718 4.531 0.187 RESID 17 (V): H 8.632 8.632 8.647 -0.015 RESID 18 (Y): HA 4.839 4.839 4.705 0.134 RESID 18 (Y): H 8.691 8.691 8.735 -0.044 RESID 19 (Y): HA 5.299 5.299 5.331 -0.032 RESID 19 (Y): H 9.126 9.126 9.296 -0.170 RESID 20 (F): HA 5.666 5.666 5.436 0.230 RESID 20 (F): H 9.271 9.271 9.636 -0.365 RESID 21 (N): HA 4.400 4.400 4.293 0.107 RESID 21 (N): H 8.076 8.076 8.272 -0.196 RESID 22 (H): HA 4.092 4.092 4.560 -0.468 RESID 22 (H): H 8.155 8.155 8.919 -0.764 RESID 23 (I): HA 3.829 3.829 4.090 -0.261 RESID 23 (I): H 8.337 8.337 8.122 0.215 RESID 24 (T): HA 4.095 4.095 4.230 -0.135 RESID 24 (T): H 7.392 7.392 8.165 -0.773 RESID 25 (N): HA 4.131 4.131 3.748 0.383 RESID 25 (N): H 8.055 8.055 8.345 -0.290 RESID 26 (A): HA 4.468 4.468 4.282 0.186 RESID 26 (A): H 7.075 7.075 7.177 -0.102 RESID 27 (S): HA 6.015 6.015 5.668 0.347 RESID 27 (S): H 8.479 8.479 8.404 0.075 RESID 28 (Q): HA 5.101 5.101 4.851 0.250 RESID 28 (Q): H 9.597 9.597 9.091 0.506 RESID 29 (F): HA 4.796 4.796 4.694 0.102 RESID 29 (F): H 9.102 9.102 8.968 0.134 RESID 30 (E): HA 4.287 4.287 4.180 0.107 RESID 30 (E): H 8.317 8.317 8.119 0.198 RESID 31 (R): HA 2.749 2.749 3.815 -1.066 RESID 31 (R): H 8.599 8.599 8.555 0.044 RESID 32 (P): HA 3.876 3.876 4.406 -0.530 RESID 33 (S): HA 4.295 4.295 4.234 0.061 RESID 33 (S): H 8.255 8.255 8.241 0.014 N HA C CA CB H RESID 3 (P): ----- 0.203 ----- ----- ----- ----- RESID 4 (P): ----- -0.032 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.275 RESID 6 (W): ----- 0.369 ----- ----- ----- -0.444 RESID 7 (E): ----- -0.060 ----- ----- ----- 0.417 RESID 8 (K): ----- 1.096 ----- ----- ----- 0.703 RESID 9 (R): ----- 0.114 ----- ----- ----- 0.108 RESID 10 (M): ----- 0.260 ----- ----- ----- -0.172 RESID 11 (F): ----- -0.037 ----- ----- ----- -0.299 RESID 12 (R): ----- -0.030 ----- ----- ----- 0.843 RESID 13 (S): ----- 0.073 ----- ----- ----- -0.595 RESID 14 (N): ----- -0.057 ----- ----- ----- -0.879 RESID 15 (G): ----- ----- ----- ----- ----- -0.269 RESID 16 (T): ----- 0.143 ----- ----- ----- -0.788 RESID 17 (V): ----- 0.187 ----- ----- ----- -0.015 RESID 18 (Y): ----- 0.134 ----- ----- ----- -0.044 RESID 19 (Y): ----- -0.032 ----- ----- ----- -0.170 RESID 20 (F): ----- 0.230 ----- ----- ----- -0.365 RESID 21 (N): ----- 0.107 ----- ----- ----- -0.196 RESID 22 (H): ----- -0.468 ----- ----- ----- -0.764 RESID 23 (I): ----- -0.261 ----- ----- ----- 0.215 RESID 24 (T): ----- -0.135 ----- ----- ----- -0.773 RESID 25 (N): ----- 0.383 ----- ----- ----- -0.290 RESID 26 (A): ----- 0.186 ----- ----- ----- -0.102 RESID 27 (S): ----- 0.347 ----- ----- ----- 0.075 RESID 28 (Q): ----- 0.250 ----- ----- ----- 0.506 RESID 29 (F): ----- 0.102 ----- ----- ----- 0.134 RESID 30 (E): ----- 0.107 ----- ----- ----- 0.198 RESID 31 (R): ----- -1.066 ----- ----- ----- 0.044 RESID 32 (P): ----- -0.530 ----- ----- ----- ----- RESID 33 (S): ----- 0.061 ----- ----- ----- 0.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 34 Average Difference: -0.089 +/- 0.350 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: 0.441 ppm Count: 28 Average Difference: 0.094 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.826 -0.207 RESID 3 (P): HA 4.861 4.861 4.689 0.172 RESID 4 (P): HA 4.355 4.355 4.330 0.025 RESID 5 (G): H 8.818 8.818 8.463 0.355 RESID 6 (W): HA 5.187 5.187 4.657 0.530 RESID 6 (W): H 7.339 7.339 7.731 -0.392 RESID 7 (E): HA 4.781 4.781 4.789 -0.008 RESID 7 (E): H 9.755 9.755 9.056 0.699 RESID 8 (K): HA 4.349 4.349 3.487 0.862 RESID 8 (K): H 8.967 8.967 8.207 0.760 RESID 9 (R): HA 4.436 4.436 4.421 0.015 RESID 9 (R): H 8.840 8.840 8.818 0.022 RESID 10 (M): HA 5.216 5.216 5.171 0.045 RESID 10 (M): H 8.088 8.088 8.439 -0.351 RESID 11 (F): HA 4.704 4.704 4.834 -0.130 RESID 11 (F): H 9.269 9.269 9.587 -0.318 RESID 12 (R): HA 4.118 4.118 4.183 -0.065 RESID 12 (R): H 8.845 8.845 8.221 0.624 RESID 13 (S): HA 4.312 4.312 4.125 0.187 RESID 13 (S): H 7.971 7.971 8.446 -0.475 RESID 14 (N): HA 4.875 4.875 4.786 0.089 RESID 14 (N): H 7.480 7.480 7.783 -0.303 RESID 15 (G): H 8.361 8.361 8.384 -0.023 RESID 16 (T): HA 4.312 4.312 4.224 0.088 RESID 16 (T): H 7.971 7.971 8.501 -0.530 RESID 17 (V): HA 4.718 4.718 4.743 -0.025 RESID 17 (V): H 8.632 8.632 8.719 -0.087 RESID 18 (Y): HA 4.839 4.839 5.157 -0.318 RESID 18 (Y): H 8.691 8.691 8.976 -0.285 RESID 19 (Y): HA 5.299 5.299 5.258 0.041 RESID 19 (Y): H 9.126 9.126 9.388 -0.262 RESID 20 (F): HA 5.666 5.666 5.471 0.195 RESID 20 (F): H 9.271 9.271 9.589 -0.318 RESID 21 (N): HA 4.400 4.400 4.205 0.195 RESID 21 (N): H 8.076 8.076 8.278 -0.202 RESID 22 (H): HA 4.092 4.092 4.444 -0.352 RESID 22 (H): H 8.155 8.155 8.813 -0.658 RESID 23 (I): HA 3.829 3.829 4.109 -0.281 RESID 23 (I): H 8.337 8.337 7.483 0.854 RESID 24 (T): HA 4.095 4.095 4.298 -0.203 RESID 24 (T): H 7.392 7.392 7.861 -0.469 RESID 25 (N): HA 4.131 4.131 3.589 0.542 RESID 25 (N): H 8.055 8.055 8.496 -0.441 RESID 26 (A): HA 4.468 4.468 4.193 0.275 RESID 26 (A): H 7.075 7.075 7.153 -0.078 RESID 27 (S): HA 6.015 6.015 5.735 0.280 RESID 27 (S): H 8.479 8.479 8.604 -0.125 RESID 28 (Q): HA 5.101 5.101 4.499 0.602 RESID 28 (Q): H 9.597 9.597 9.292 0.305 RESID 29 (F): HA 4.796 4.796 4.617 0.179 RESID 29 (F): H 9.102 9.102 8.678 0.424 RESID 30 (E): HA 4.287 4.287 4.213 0.074 RESID 30 (E): H 8.317 8.317 7.940 0.377 RESID 31 (R): HA 2.749 2.749 3.628 -0.879 RESID 31 (R): H 8.599 8.599 8.397 0.202 RESID 32 (P): HA 3.876 3.876 4.260 -0.384 RESID 33 (S): HA 4.295 4.295 4.231 0.064 RESID 33 (S): H 8.255 8.255 8.076 0.179 N HA C CA CB H RESID 3 (P): ----- 0.172 ----- ----- ----- ----- RESID 4 (P): ----- 0.025 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.355 RESID 6 (W): ----- 0.530 ----- ----- ----- -0.392 RESID 7 (E): ----- -0.008 ----- ----- ----- 0.699 RESID 8 (K): ----- 0.862 ----- ----- ----- 0.760 RESID 9 (R): ----- 0.015 ----- ----- ----- 0.022 RESID 10 (M): ----- 0.045 ----- ----- ----- -0.351 RESID 11 (F): ----- -0.130 ----- ----- ----- -0.318 RESID 12 (R): ----- -0.065 ----- ----- ----- 0.624 RESID 13 (S): ----- 0.187 ----- ----- ----- -0.475 RESID 14 (N): ----- 0.089 ----- ----- ----- -0.303 RESID 15 (G): ----- ----- ----- ----- ----- -0.023 RESID 16 (T): ----- 0.088 ----- ----- ----- -0.530 RESID 17 (V): ----- -0.025 ----- ----- ----- -0.087 RESID 18 (Y): ----- -0.318 ----- ----- ----- -0.285 RESID 19 (Y): ----- 0.041 ----- ----- ----- -0.262 RESID 20 (F): ----- 0.195 ----- ----- ----- -0.318 RESID 21 (N): ----- 0.195 ----- ----- ----- -0.202 RESID 22 (H): ----- -0.352 ----- ----- ----- -0.658 RESID 23 (I): ----- -0.281 ----- ----- ----- 0.854 RESID 24 (T): ----- -0.203 ----- ----- ----- -0.469 RESID 25 (N): ----- 0.542 ----- ----- ----- -0.441 RESID 26 (A): ----- 0.275 ----- ----- ----- -0.078 RESID 27 (S): ----- 0.280 ----- ----- ----- -0.125 RESID 28 (Q): ----- 0.602 ----- ----- ----- 0.305 RESID 29 (F): ----- 0.179 ----- ----- ----- 0.424 RESID 30 (E): ----- 0.074 ----- ----- ----- 0.377 RESID 31 (R): ----- -0.879 ----- ----- ----- 0.202 RESID 32 (P): ----- -0.384 ----- ----- ----- ----- RESID 33 (S): ----- 0.064 ----- ----- ----- 0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 34 Average Difference: -0.098 +/- 0.344 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: 0.420 ppm Count: 28 Average Difference: 0.018 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 5.014 -0.395 RESID 3 (P): HA 4.861 4.861 4.658 0.203 RESID 4 (P): HA 4.355 4.355 4.235 0.120 RESID 5 (G): H 8.818 8.818 8.392 0.426 RESID 6 (W): HA 5.187 5.187 4.906 0.281 RESID 6 (W): H 7.339 7.339 8.023 -0.684 RESID 7 (E): HA 4.781 4.781 5.067 -0.286 RESID 7 (E): H 9.755 9.755 9.284 0.471 RESID 8 (K): HA 4.349 4.349 3.336 1.013 RESID 8 (K): H 8.967 8.967 8.260 0.707 RESID 9 (R): HA 4.436 4.436 4.380 0.056 RESID 9 (R): H 8.840 8.840 8.561 0.279 RESID 10 (M): HA 5.216 5.216 4.959 0.257 RESID 10 (M): H 8.088 8.088 8.224 -0.136 RESID 11 (F): HA 4.704 4.704 4.840 -0.136 RESID 11 (F): H 9.269 9.269 9.470 -0.201 RESID 12 (R): HA 4.118 4.118 4.079 0.039 RESID 12 (R): H 8.845 8.845 8.052 0.793 RESID 13 (S): HA 4.312 4.312 4.243 0.069 RESID 13 (S): H 7.971 7.971 8.502 -0.531 RESID 14 (N): HA 4.875 4.875 4.948 -0.073 RESID 14 (N): H 7.480 7.480 8.087 -0.607 RESID 15 (G): H 8.361 8.361 8.740 -0.379 RESID 16 (T): HA 4.312 4.312 4.203 0.109 RESID 16 (T): H 7.971 7.971 8.731 -0.760 RESID 17 (V): HA 4.718 4.718 4.546 0.172 RESID 17 (V): H 8.632 8.632 8.727 -0.095 RESID 18 (Y): HA 4.839 4.839 4.813 0.026 RESID 18 (Y): H 8.691 8.691 8.738 -0.047 RESID 19 (Y): HA 5.299 5.299 5.231 0.068 RESID 19 (Y): H 9.126 9.126 9.424 -0.298 RESID 20 (F): HA 5.666 5.666 5.485 0.181 RESID 20 (F): H 9.271 9.271 9.779 -0.508 RESID 21 (N): HA 4.400 4.400 4.356 0.044 RESID 21 (N): H 8.076 8.076 8.434 -0.358 RESID 22 (H): HA 4.092 4.092 4.795 -0.703 RESID 22 (H): H 8.155 8.155 9.023 -0.868 RESID 23 (I): HA 3.829 3.829 4.160 -0.332 RESID 23 (I): H 8.337 8.337 7.631 0.706 RESID 24 (T): HA 4.095 4.095 4.310 -0.215 RESID 24 (T): H 7.392 7.392 7.958 -0.566 RESID 25 (N): HA 4.131 4.131 3.599 0.532 RESID 25 (N): H 8.055 8.055 8.507 -0.452 RESID 26 (A): HA 4.468 4.468 4.218 0.250 RESID 26 (A): H 7.075 7.075 7.168 -0.093 RESID 27 (S): HA 6.015 6.015 5.528 0.487 RESID 27 (S): H 8.479 8.479 8.435 0.044 RESID 28 (Q): HA 5.101 5.101 4.868 0.233 RESID 28 (Q): H 9.597 9.597 9.257 0.340 RESID 29 (F): HA 4.796 4.796 4.659 0.137 RESID 29 (F): H 9.102 9.102 9.229 -0.127 RESID 30 (E): HA 4.287 4.287 4.266 0.021 RESID 30 (E): H 8.317 8.317 8.248 0.069 RESID 31 (R): HA 2.749 2.749 3.993 -1.244 RESID 31 (R): H 8.599 8.599 8.461 0.138 RESID 32 (P): HA 3.876 3.876 4.201 -0.325 RESID 33 (S): HA 4.295 4.295 4.218 0.077 RESID 33 (S): H 8.255 8.255 8.267 -0.012 N HA C CA CB H RESID 3 (P): ----- 0.203 ----- ----- ----- ----- RESID 4 (P): ----- 0.120 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.426 RESID 6 (W): ----- 0.281 ----- ----- ----- -0.684 RESID 7 (E): ----- -0.286 ----- ----- ----- 0.471 RESID 8 (K): ----- 1.013 ----- ----- ----- 0.707 RESID 9 (R): ----- 0.056 ----- ----- ----- 0.279 RESID 10 (M): ----- 0.257 ----- ----- ----- -0.136 RESID 11 (F): ----- -0.136 ----- ----- ----- -0.201 RESID 12 (R): ----- 0.039 ----- ----- ----- 0.793 RESID 13 (S): ----- 0.069 ----- ----- ----- -0.531 RESID 14 (N): ----- -0.073 ----- ----- ----- -0.607 RESID 15 (G): ----- ----- ----- ----- ----- -0.379 RESID 16 (T): ----- 0.109 ----- ----- ----- -0.760 RESID 17 (V): ----- 0.172 ----- ----- ----- -0.095 RESID 18 (Y): ----- 0.026 ----- ----- ----- -0.047 RESID 19 (Y): ----- 0.068 ----- ----- ----- -0.298 RESID 20 (F): ----- 0.181 ----- ----- ----- -0.508 RESID 21 (N): ----- 0.044 ----- ----- ----- -0.358 RESID 22 (H): ----- -0.703 ----- ----- ----- -0.868 RESID 23 (I): ----- -0.332 ----- ----- ----- 0.706 RESID 24 (T): ----- -0.215 ----- ----- ----- -0.566 RESID 25 (N): ----- 0.532 ----- ----- ----- -0.452 RESID 26 (A): ----- 0.250 ----- ----- ----- -0.093 RESID 27 (S): ----- 0.487 ----- ----- ----- 0.044 RESID 28 (Q): ----- 0.233 ----- ----- ----- 0.340 RESID 29 (F): ----- 0.137 ----- ----- ----- -0.127 RESID 30 (E): ----- 0.021 ----- ----- ----- 0.069 RESID 31 (R): ----- -1.244 ----- ----- ----- 0.138 RESID 32 (P): ----- -0.325 ----- ----- ----- ----- RESID 33 (S): ----- 0.077 ----- ----- ----- -0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 34 Average Difference: -0.076 +/- 0.405 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: 0.461 ppm Count: 28 Average Difference: 0.098 +/- 0.458 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.430 0.189 RESID 3 (P): HA 4.861 4.861 4.583 0.278 RESID 4 (P): HA 4.355 4.355 4.213 0.142 RESID 5 (G): H 8.818 8.818 8.281 0.537 RESID 6 (W): HA 5.187 5.187 4.795 0.392 RESID 6 (W): H 7.339 7.339 8.361 -1.022 RESID 7 (E): HA 4.781 4.781 4.764 0.017 RESID 7 (E): H 9.755 9.755 9.372 0.383 RESID 8 (K): HA 4.349 4.349 3.352 0.997 RESID 8 (K): H 8.967 8.967 8.263 0.704 RESID 9 (R): HA 4.436 4.436 4.462 -0.026 RESID 9 (R): H 8.840 8.840 8.909 -0.069 RESID 10 (M): HA 5.216 5.216 5.137 0.079 RESID 10 (M): H 8.088 8.088 8.520 -0.432 RESID 11 (F): HA 4.704 4.704 4.622 0.082 RESID 11 (F): H 9.269 9.269 9.667 -0.398 RESID 12 (R): HA 4.118 4.118 4.161 -0.043 RESID 12 (R): H 8.845 8.845 7.957 0.888 RESID 13 (S): HA 4.312 4.312 4.201 0.111 RESID 13 (S): H 7.971 7.971 8.452 -0.481 RESID 14 (N): HA 4.875 4.875 4.921 -0.046 RESID 14 (N): H 7.480 7.480 8.451 -0.971 RESID 15 (G): H 8.361 8.361 8.527 -0.166 RESID 16 (T): HA 4.312 4.312 4.105 0.207 RESID 16 (T): H 7.971 7.971 8.690 -0.719 RESID 17 (V): HA 4.718 4.718 4.676 0.042 RESID 17 (V): H 8.632 8.632 8.649 -0.017 RESID 18 (Y): HA 4.839 4.839 5.310 -0.471 RESID 18 (Y): H 8.691 8.691 9.058 -0.367 RESID 19 (Y): HA 5.299 5.299 5.363 -0.064 RESID 19 (Y): H 9.126 9.126 9.403 -0.277 RESID 20 (F): HA 5.666 5.666 5.505 0.161 RESID 20 (F): H 9.271 9.271 9.700 -0.429 RESID 21 (N): HA 4.400 4.400 4.269 0.131 RESID 21 (N): H 8.076 8.076 8.465 -0.389 RESID 22 (H): HA 4.092 4.092 4.524 -0.432 RESID 22 (H): H 8.155 8.155 8.809 -0.654 RESID 23 (I): HA 3.829 3.829 4.147 -0.318 RESID 23 (I): H 8.337 8.337 7.568 0.769 RESID 24 (T): HA 4.095 4.095 4.306 -0.211 RESID 24 (T): H 7.392 7.392 7.858 -0.466 RESID 25 (N): HA 4.131 4.131 3.569 0.562 RESID 25 (N): H 8.055 8.055 8.552 -0.497 RESID 26 (A): HA 4.468 4.468 4.154 0.314 RESID 26 (A): H 7.075 7.075 7.173 -0.098 RESID 27 (S): HA 6.015 6.015 5.861 0.154 RESID 27 (S): H 8.479 8.479 8.531 -0.052 RESID 28 (Q): HA 5.101 5.101 4.674 0.427 RESID 28 (Q): H 9.597 9.597 9.066 0.531 RESID 29 (F): HA 4.796 4.796 4.700 0.096 RESID 29 (F): H 9.102 9.102 8.786 0.316 RESID 30 (E): HA 4.287 4.287 4.210 0.077 RESID 30 (E): H 8.317 8.317 7.876 0.441 RESID 31 (R): HA 2.749 2.749 3.806 -1.057 RESID 31 (R): H 8.599 8.599 8.386 0.213 RESID 32 (P): HA 3.876 3.876 4.041 -0.165 RESID 33 (S): HA 4.295 4.295 4.384 -0.089 RESID 33 (S): H 8.255 8.255 7.512 0.743 N HA C CA CB H RESID 3 (P): ----- 0.278 ----- ----- ----- ----- RESID 4 (P): ----- 0.142 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.537 RESID 6 (W): ----- 0.392 ----- ----- ----- -1.022 RESID 7 (E): ----- 0.017 ----- ----- ----- 0.383 RESID 8 (K): ----- 0.997 ----- ----- ----- 0.704 RESID 9 (R): ----- -0.026 ----- ----- ----- -0.069 RESID 10 (M): ----- 0.079 ----- ----- ----- -0.432 RESID 11 (F): ----- 0.082 ----- ----- ----- -0.398 RESID 12 (R): ----- -0.043 ----- ----- ----- 0.888 RESID 13 (S): ----- 0.111 ----- ----- ----- -0.481 RESID 14 (N): ----- -0.046 ----- ----- ----- -0.971 RESID 15 (G): ----- ----- ----- ----- ----- -0.166 RESID 16 (T): ----- 0.207 ----- ----- ----- -0.719 RESID 17 (V): ----- 0.042 ----- ----- ----- -0.017 RESID 18 (Y): ----- -0.471 ----- ----- ----- -0.367 RESID 19 (Y): ----- -0.064 ----- ----- ----- -0.277 RESID 20 (F): ----- 0.161 ----- ----- ----- -0.429 RESID 21 (N): ----- 0.131 ----- ----- ----- -0.389 RESID 22 (H): ----- -0.432 ----- ----- ----- -0.654 RESID 23 (I): ----- -0.318 ----- ----- ----- 0.769 RESID 24 (T): ----- -0.211 ----- ----- ----- -0.466 RESID 25 (N): ----- 0.562 ----- ----- ----- -0.497 RESID 26 (A): ----- 0.314 ----- ----- ----- -0.098 RESID 27 (S): ----- 0.154 ----- ----- ----- -0.052 RESID 28 (Q): ----- 0.427 ----- ----- ----- 0.531 RESID 29 (F): ----- 0.096 ----- ----- ----- 0.316 RESID 30 (E): ----- 0.077 ----- ----- ----- 0.441 RESID 31 (R): ----- -1.057 ----- ----- ----- 0.213 RESID 32 (P): ----- -0.165 ----- ----- ----- ----- RESID 33 (S): ----- -0.089 ----- ----- ----- 0.743 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 34 Average Difference: -0.109 +/- 0.375 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: 0.536 ppm Count: 28 Average Difference: 0.071 +/- 0.541 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.318 0.301 RESID 3 (P): HA 4.861 4.861 4.641 0.220 RESID 4 (P): HA 4.355 4.355 4.366 -0.011 RESID 5 (G): H 8.818 8.818 8.510 0.308 RESID 6 (W): HA 5.187 5.187 4.769 0.418 RESID 6 (W): H 7.339 7.339 7.721 -0.382 RESID 7 (E): HA 4.781 4.781 4.596 0.185 RESID 7 (E): H 9.755 9.755 9.167 0.588 RESID 8 (K): HA 4.349 4.349 3.563 0.786 RESID 8 (K): H 8.967 8.967 8.066 0.901 RESID 9 (R): HA 4.436 4.436 4.451 -0.015 RESID 9 (R): H 8.840 8.840 8.898 -0.058 RESID 10 (M): HA 5.216 5.216 5.165 0.051 RESID 10 (M): H 8.088 8.088 8.489 -0.401 RESID 11 (F): HA 4.704 4.704 4.881 -0.177 RESID 11 (F): H 9.269 9.269 9.582 -0.313 RESID 12 (R): HA 4.118 4.118 4.047 0.071 RESID 12 (R): H 8.845 8.845 8.307 0.538 RESID 13 (S): HA 4.312 4.312 4.173 0.139 RESID 13 (S): H 7.971 7.971 8.562 -0.591 RESID 14 (N): HA 4.875 4.875 4.788 0.087 RESID 14 (N): H 7.480 7.480 7.837 -0.357 RESID 15 (G): H 8.361 8.361 8.409 -0.048 RESID 16 (T): HA 4.312 4.312 4.232 0.080 RESID 16 (T): H 7.971 7.971 8.468 -0.497 RESID 17 (V): HA 4.718 4.718 4.718 0.000 RESID 17 (V): H 8.632 8.632 8.660 -0.028 RESID 18 (Y): HA 4.839 4.839 5.137 -0.298 RESID 18 (Y): H 8.691 8.691 9.137 -0.446 RESID 19 (Y): HA 5.299 5.299 5.265 0.034 RESID 19 (Y): H 9.126 9.126 9.324 -0.198 RESID 20 (F): HA 5.666 5.666 5.411 0.255 RESID 20 (F): H 9.271 9.271 9.530 -0.259 RESID 21 (N): HA 4.400 4.400 4.155 0.245 RESID 21 (N): H 8.076 8.076 8.224 -0.148 RESID 22 (H): HA 4.092 4.092 4.348 -0.256 RESID 22 (H): H 8.155 8.155 8.711 -0.556 RESID 23 (I): HA 3.829 3.829 4.110 -0.281 RESID 23 (I): H 8.337 8.337 7.459 0.878 RESID 24 (T): HA 4.095 4.095 4.235 -0.140 RESID 24 (T): H 7.392 7.392 8.007 -0.615 RESID 25 (N): HA 4.131 4.131 3.406 0.725 RESID 25 (N): H 8.055 8.055 8.282 -0.227 RESID 26 (A): HA 4.468 4.468 4.298 0.170 RESID 26 (A): H 7.075 7.075 7.225 -0.150 RESID 27 (S): HA 6.015 6.015 5.811 0.204 RESID 27 (S): H 8.479 8.479 8.474 0.005 RESID 28 (Q): HA 5.101 5.101 4.497 0.604 RESID 28 (Q): H 9.597 9.597 9.116 0.481 RESID 29 (F): HA 4.796 4.796 4.693 0.103 RESID 29 (F): H 9.102 9.102 8.604 0.498 RESID 30 (E): HA 4.287 4.287 4.173 0.114 RESID 30 (E): H 8.317 8.317 8.074 0.243 RESID 31 (R): HA 2.749 2.749 3.654 -0.905 RESID 31 (R): H 8.599 8.599 8.279 0.320 RESID 32 (P): HA 3.876 3.876 4.111 -0.235 RESID 33 (S): HA 4.295 4.295 4.298 -0.003 RESID 33 (S): H 8.255 8.255 7.726 0.529 N HA C CA CB H RESID 3 (P): ----- 0.220 ----- ----- ----- ----- RESID 4 (P): ----- -0.011 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.308 RESID 6 (W): ----- 0.418 ----- ----- ----- -0.382 RESID 7 (E): ----- 0.185 ----- ----- ----- 0.588 RESID 8 (K): ----- 0.786 ----- ----- ----- 0.901 RESID 9 (R): ----- -0.015 ----- ----- ----- -0.058 RESID 10 (M): ----- 0.051 ----- ----- ----- -0.401 RESID 11 (F): ----- -0.177 ----- ----- ----- -0.313 RESID 12 (R): ----- 0.071 ----- ----- ----- 0.538 RESID 13 (S): ----- 0.139 ----- ----- ----- -0.591 RESID 14 (N): ----- 0.087 ----- ----- ----- -0.357 RESID 15 (G): ----- ----- ----- ----- ----- -0.048 RESID 16 (T): ----- 0.080 ----- ----- ----- -0.497 RESID 17 (V): ----- 0.000 ----- ----- ----- -0.028 RESID 18 (Y): ----- -0.298 ----- ----- ----- -0.446 RESID 19 (Y): ----- 0.034 ----- ----- ----- -0.198 RESID 20 (F): ----- 0.255 ----- ----- ----- -0.259 RESID 21 (N): ----- 0.245 ----- ----- ----- -0.148 RESID 22 (H): ----- -0.256 ----- ----- ----- -0.556 RESID 23 (I): ----- -0.281 ----- ----- ----- 0.878 RESID 24 (T): ----- -0.140 ----- ----- ----- -0.615 RESID 25 (N): ----- 0.725 ----- ----- ----- -0.227 RESID 26 (A): ----- 0.170 ----- ----- ----- -0.150 RESID 27 (S): ----- 0.204 ----- ----- ----- 0.005 RESID 28 (Q): ----- 0.604 ----- ----- ----- 0.481 RESID 29 (F): ----- 0.103 ----- ----- ----- 0.498 RESID 30 (E): ----- 0.114 ----- ----- ----- 0.243 RESID 31 (R): ----- -0.905 ----- ----- ----- 0.320 RESID 32 (P): ----- -0.235 ----- ----- ----- ----- RESID 33 (S): ----- -0.003 ----- ----- ----- 0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 34 Average Difference: -0.120 +/- 0.329 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: 0.441 ppm Count: 28 Average Difference: -0.001 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.339 0.280 RESID 3 (P): HA 4.861 4.861 4.674 0.187 RESID 4 (P): HA 4.355 4.355 4.375 -0.020 RESID 5 (G): H 8.818 8.818 8.540 0.278 RESID 6 (W): HA 5.187 5.187 4.692 0.495 RESID 6 (W): H 7.339 7.339 7.759 -0.420 RESID 7 (E): HA 4.781 4.781 4.606 0.175 RESID 7 (E): H 9.755 9.755 9.186 0.569 RESID 8 (K): HA 4.349 4.349 3.631 0.718 RESID 8 (K): H 8.967 8.967 8.043 0.924 RESID 9 (R): HA 4.436 4.436 4.385 0.051 RESID 9 (R): H 8.840 8.840 8.833 0.007 RESID 10 (M): HA 5.216 5.216 4.984 0.232 RESID 10 (M): H 8.088 8.088 8.330 -0.242 RESID 11 (F): HA 4.704 4.704 4.686 0.018 RESID 11 (F): H 9.269 9.269 9.329 -0.060 RESID 12 (R): HA 4.118 4.118 3.990 0.128 RESID 12 (R): H 8.845 8.845 8.512 0.333 RESID 13 (S): HA 4.312 4.312 4.245 0.067 RESID 13 (S): H 7.971 7.971 8.853 -0.882 RESID 14 (N): HA 4.875 4.875 4.939 -0.064 RESID 14 (N): H 7.480 7.480 8.207 -0.727 RESID 15 (G): H 8.361 8.361 8.644 -0.283 RESID 16 (T): HA 4.312 4.312 4.022 0.290 RESID 16 (T): H 7.971 7.971 8.729 -0.758 RESID 17 (V): HA 4.718 4.718 4.576 0.142 RESID 17 (V): H 8.632 8.632 8.687 -0.055 RESID 18 (Y): HA 4.839 4.839 5.185 -0.346 RESID 18 (Y): H 8.691 8.691 8.945 -0.254 RESID 19 (Y): HA 5.299 5.299 5.305 -0.006 RESID 19 (Y): H 9.126 9.126 9.531 -0.405 RESID 20 (F): HA 5.666 5.666 5.588 0.078 RESID 20 (F): H 9.271 9.271 9.628 -0.357 RESID 21 (N): HA 4.400 4.400 4.150 0.250 RESID 21 (N): H 8.076 8.076 8.389 -0.313 RESID 22 (H): HA 4.092 4.092 4.468 -0.376 RESID 22 (H): H 8.155 8.155 8.917 -0.762 RESID 23 (I): HA 3.829 3.829 4.107 -0.278 RESID 23 (I): H 8.337 8.337 7.481 0.856 RESID 24 (T): HA 4.095 4.095 4.313 -0.218 RESID 24 (T): H 7.392 7.392 7.981 -0.589 RESID 25 (N): HA 4.131 4.131 3.684 0.447 RESID 25 (N): H 8.055 8.055 8.382 -0.327 RESID 26 (A): HA 4.468 4.468 4.309 0.159 RESID 26 (A): H 7.075 7.075 7.184 -0.109 RESID 27 (S): HA 6.015 6.015 5.889 0.126 RESID 27 (S): H 8.479 8.479 8.475 0.004 RESID 28 (Q): HA 5.101 5.101 4.912 0.189 RESID 28 (Q): H 9.597 9.597 9.516 0.081 RESID 29 (F): HA 4.796 4.796 4.721 0.075 RESID 29 (F): H 9.102 9.102 9.044 0.058 RESID 30 (E): HA 4.287 4.287 4.219 0.068 RESID 30 (E): H 8.317 8.317 7.967 0.350 RESID 31 (R): HA 2.749 2.749 3.934 -1.185 RESID 31 (R): H 8.599 8.599 8.215 0.384 RESID 32 (P): HA 3.876 3.876 4.085 -0.209 RESID 33 (S): HA 4.295 4.295 4.569 -0.274 RESID 33 (S): H 8.255 8.255 7.491 0.764 N HA C CA CB H RESID 3 (P): ----- 0.187 ----- ----- ----- ----- RESID 4 (P): ----- -0.020 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.278 RESID 6 (W): ----- 0.495 ----- ----- ----- -0.420 RESID 7 (E): ----- 0.175 ----- ----- ----- 0.569 RESID 8 (K): ----- 0.718 ----- ----- ----- 0.924 RESID 9 (R): ----- 0.051 ----- ----- ----- 0.007 RESID 10 (M): ----- 0.232 ----- ----- ----- -0.242 RESID 11 (F): ----- 0.018 ----- ----- ----- -0.060 RESID 12 (R): ----- 0.128 ----- ----- ----- 0.333 RESID 13 (S): ----- 0.067 ----- ----- ----- -0.882 RESID 14 (N): ----- -0.064 ----- ----- ----- -0.727 RESID 15 (G): ----- ----- ----- ----- ----- -0.283 RESID 16 (T): ----- 0.290 ----- ----- ----- -0.758 RESID 17 (V): ----- 0.142 ----- ----- ----- -0.055 RESID 18 (Y): ----- -0.346 ----- ----- ----- -0.254 RESID 19 (Y): ----- -0.006 ----- ----- ----- -0.405 RESID 20 (F): ----- 0.078 ----- ----- ----- -0.357 RESID 21 (N): ----- 0.250 ----- ----- ----- -0.313 RESID 22 (H): ----- -0.376 ----- ----- ----- -0.762 RESID 23 (I): ----- -0.278 ----- ----- ----- 0.856 RESID 24 (T): ----- -0.218 ----- ----- ----- -0.589 RESID 25 (N): ----- 0.447 ----- ----- ----- -0.327 RESID 26 (A): ----- 0.159 ----- ----- ----- -0.109 RESID 27 (S): ----- 0.126 ----- ----- ----- 0.004 RESID 28 (Q): ----- 0.189 ----- ----- ----- 0.081 RESID 29 (F): ----- 0.075 ----- ----- ----- 0.058 RESID 30 (E): ----- 0.068 ----- ----- ----- 0.350 RESID 31 (R): ----- -1.185 ----- ----- ----- 0.384 RESID 32 (P): ----- -0.209 ----- ----- ----- ----- RESID 33 (S): ----- -0.274 ----- ----- ----- 0.764 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 34 Average Difference: -0.077 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 28 Average Difference: 0.069 +/- 0.492 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.619 4.619 4.880 -0.261 RESID 3 (P): HA 4.861 4.861 4.753 0.108 RESID 4 (P): HA 4.355 4.355 4.383 -0.028 RESID 5 (G): H 8.818 8.818 8.545 0.273 RESID 6 (W): HA 5.187 5.187 4.840 0.347 RESID 6 (W): H 7.339 7.339 7.739 -0.400 RESID 7 (E): HA 4.781 4.781 4.775 0.006 RESID 7 (E): H 9.755 9.755 9.346 0.409 RESID 8 (K): HA 4.349 4.349 3.392 0.957 RESID 8 (K): H 8.967 8.967 8.054 0.913 RESID 9 (R): HA 4.436 4.436 4.333 0.103 RESID 9 (R): H 8.840 8.840 8.784 0.056 RESID 10 (M): HA 5.216 5.216 4.771 0.445 RESID 10 (M): H 8.088 8.088 8.308 -0.220 RESID 11 (F): HA 4.704 4.704 4.762 -0.058 RESID 11 (F): H 9.269 9.269 9.241 0.028 RESID 12 (R): HA 4.118 4.118 4.078 0.040 RESID 12 (R): H 8.845 8.845 8.312 0.533 RESID 13 (S): HA 4.312 4.312 4.127 0.185 RESID 13 (S): H 7.971 7.971 9.159 -1.188 RESID 14 (N): HA 4.875 4.875 4.821 0.054 RESID 14 (N): H 7.480 7.480 8.110 -0.630 RESID 15 (G): H 8.361 8.361 8.410 -0.049 RESID 16 (T): HA 4.312 4.312 4.348 -0.036 RESID 16 (T): H 7.971 7.971 8.701 -0.730 RESID 17 (V): HA 4.718 4.718 4.645 0.073 RESID 17 (V): H 8.632 8.632 8.475 0.157 RESID 18 (Y): HA 4.839 4.839 4.598 0.240 RESID 18 (Y): H 8.691 8.691 8.656 0.035 RESID 19 (Y): HA 5.299 5.299 5.288 0.011 RESID 19 (Y): H 9.126 9.126 9.269 -0.143 RESID 20 (F): HA 5.666 5.666 5.525 0.141 RESID 20 (F): H 9.271 9.271 9.558 -0.287 RESID 21 (N): HA 4.400 4.400 4.134 0.266 RESID 21 (N): H 8.076 8.076 8.191 -0.115 RESID 22 (H): HA 4.092 4.092 4.434 -0.342 RESID 22 (H): H 8.155 8.155 8.852 -0.697 RESID 23 (I): HA 3.829 3.829 4.107 -0.278 RESID 23 (I): H 8.337 8.337 8.074 0.263 RESID 24 (T): HA 4.095 4.095 4.282 -0.187 RESID 24 (T): H 7.392 7.392 8.056 -0.663 RESID 25 (N): HA 4.131 4.131 3.496 0.635 RESID 25 (N): H 8.055 8.055 8.218 -0.163 RESID 26 (A): HA 4.468 4.468 4.264 0.204 RESID 26 (A): H 7.075 7.075 7.231 -0.156 RESID 27 (S): HA 6.015 6.015 5.940 0.075 RESID 27 (S): H 8.479 8.479 8.583 -0.104 RESID 28 (Q): HA 5.101 5.101 4.805 0.296 RESID 28 (Q): H 9.597 9.597 9.315 0.282 RESID 29 (F): HA 4.796 4.796 4.772 0.024 RESID 29 (F): H 9.102 9.102 9.027 0.075 RESID 30 (E): HA 4.287 4.287 4.096 0.191 RESID 30 (E): H 8.317 8.317 8.233 0.084 RESID 31 (R): HA 2.749 2.749 3.713 -0.964 RESID 31 (R): H 8.599 8.599 8.253 0.346 RESID 32 (P): HA 3.876 3.876 4.559 -0.683 RESID 33 (S): HA 4.295 4.295 4.653 -0.358 RESID 33 (S): H 8.255 8.255 8.465 -0.210 N HA C CA CB H RESID 3 (P): ----- 0.108 ----- ----- ----- ----- RESID 4 (P): ----- -0.028 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.273 RESID 6 (W): ----- 0.347 ----- ----- ----- -0.400 RESID 7 (E): ----- 0.006 ----- ----- ----- 0.409 RESID 8 (K): ----- 0.957 ----- ----- ----- 0.913 RESID 9 (R): ----- 0.103 ----- ----- ----- 0.056 RESID 10 (M): ----- 0.445 ----- ----- ----- -0.220 RESID 11 (F): ----- -0.058 ----- ----- ----- 0.028 RESID 12 (R): ----- 0.040 ----- ----- ----- 0.533 RESID 13 (S): ----- 0.185 ----- ----- ----- -1.188 RESID 14 (N): ----- 0.054 ----- ----- ----- -0.630 RESID 15 (G): ----- ----- ----- ----- ----- -0.049 RESID 16 (T): ----- -0.036 ----- ----- ----- -0.730 RESID 17 (V): ----- 0.073 ----- ----- ----- 0.157 RESID 18 (Y): ----- 0.240 ----- ----- ----- 0.035 RESID 19 (Y): ----- 0.011 ----- ----- ----- -0.143 RESID 20 (F): ----- 0.141 ----- ----- ----- -0.287 RESID 21 (N): ----- 0.266 ----- ----- ----- -0.115 RESID 22 (H): ----- -0.342 ----- ----- ----- -0.697 RESID 23 (I): ----- -0.278 ----- ----- ----- 0.263 RESID 24 (T): ----- -0.187 ----- ----- ----- -0.663 RESID 25 (N): ----- 0.635 ----- ----- ----- -0.163 RESID 26 (A): ----- 0.204 ----- ----- ----- -0.156 RESID 27 (S): ----- 0.075 ----- ----- ----- -0.104 RESID 28 (Q): ----- 0.296 ----- ----- ----- 0.282 RESID 29 (F): ----- 0.024 ----- ----- ----- 0.075 RESID 30 (E): ----- 0.191 ----- ----- ----- 0.084 RESID 31 (R): ----- -0.964 ----- ----- ----- 0.346 RESID 32 (P): ----- -0.683 ----- ----- ----- ----- RESID 33 (S): ----- -0.358 ----- ----- ----- -0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 34 Average Difference: -0.075 +/- 0.362 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: 0.438 ppm Count: 28 Average Difference: 0.082 +/- 0.438 ppm