For BMRB entry 19026: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.834 0.194 RESID 2 (C): H 8.139 8.139 8.468 -0.329 RESID 3 (L): HA 4.436 4.436 4.454 -0.018 RESID 3 (L): H 8.707 8.707 8.440 0.267 RESID 4 (E): HA 4.144 4.144 4.348 -0.204 RESID 4 (E): H 7.797 7.797 7.941 -0.144 RESID 5 (I): HA 3.253 3.253 3.815 -0.562 RESID 5 (I): H 7.866 7.866 7.978 -0.112 RESID 6 (F): HA 3.756 3.756 4.192 -0.436 RESID 6 (F): H 8.612 8.612 8.330 0.282 RESID 7 (K): HA 4.415 4.415 4.628 -0.213 RESID 7 (K): H 7.826 7.826 7.418 0.408 RESID 8 (A): HA 4.884 4.884 4.813 0.071 RESID 8 (A): H 8.322 8.322 8.701 -0.379 RESID 9 (C): HA 4.884 4.884 4.685 0.199 RESID 9 (C): H 8.395 8.395 8.117 0.278 RESID 10 (N): HA 5.188 5.188 4.910 0.278 RESID 10 (N): H 9.134 9.134 8.303 0.831 RESID 11 (P): HA 3.949 3.949 4.897 -0.948 RESID 12 (S): HA 4.514 4.514 4.385 0.129 RESID 12 (S): H 7.818 7.818 8.435 -0.617 RESID 13 (N): HA 4.672 4.672 4.846 -0.174 RESID 13 (N): H 7.672 7.672 7.617 0.055 RESID 14 (D): HA 4.135 4.135 4.287 -0.152 RESID 14 (D): H 8.661 8.661 8.515 0.146 RESID 15 (Q): HA 4.652 4.652 4.261 0.391 RESID 15 (Q): H 8.070 8.070 7.964 0.106 RESID 16 (C): HA 4.953 4.953 4.205 0.748 RESID 16 (C): H 9.307 9.307 8.190 1.117 RESID 17 (C): HA 4.924 4.924 4.359 0.565 RESID 17 (C): H 9.412 9.412 8.434 0.978 RESID 18 (K): HA 4.266 4.266 4.246 0.020 RESID 18 (K): H 8.983 8.983 8.632 0.351 RESID 19 (S): HA 4.266 4.266 4.296 -0.030 RESID 20 (S): HA 4.696 4.696 4.547 0.149 RESID 20 (S): H 6.771 6.771 7.411 -0.640 RESID 21 (K): HA 3.089 3.089 4.286 -1.197 RESID 21 (K): H 8.759 8.759 8.574 0.185 RESID 22 (L): HA 5.240 5.240 4.770 0.470 RESID 22 (L): H 6.977 6.977 7.855 -0.878 RESID 23 (V): HA 4.374 4.374 4.579 -0.205 RESID 23 (V): H 9.177 9.177 8.708 0.469 RESID 24 (C): HA 4.583 4.583 4.778 -0.195 RESID 24 (C): H 9.644 9.644 8.607 1.037 RESID 25 (S): HA 4.285 4.285 4.089 0.196 RESID 26 (R): HA 3.880 3.880 4.319 -0.439 RESID 26 (R): H 8.020 8.020 8.003 0.017 RESID 28 (T): HA 3.935 3.935 3.816 0.119 RESID 28 (T): H 7.593 7.593 7.959 -0.366 RESID 29 (R): HA 3.873 3.873 4.007 -0.134 RESID 29 (R): H 7.945 7.945 8.414 -0.469 RESID 30 (W): HA 5.656 5.656 5.074 0.582 RESID 30 (W): H 7.102 7.102 7.052 0.050 RESID 31 (C): HA 4.947 4.947 4.327 0.620 RESID 31 (C): H 8.562 8.562 8.446 0.116 RESID 32 (K): HA 4.830 4.830 4.551 0.279 RESID 32 (K): H 9.588 9.588 8.503 1.085 RESID 33 (Y): HA 4.717 4.717 4.709 0.008 RESID 33 (Y): H 8.243 8.243 7.927 0.316 RESID 34 (Q): HA 4.263 4.263 4.468 -0.205 RESID 34 (Q): H 8.759 8.759 8.797 -0.038 N HA C CA CB H RESID 3 (L): ----- -0.018 ----- ----- ----- 0.267 RESID 4 (E): ----- -0.204 ----- ----- ----- -0.144 RESID 5 (I): ----- -0.562 ----- ----- ----- -0.112 RESID 6 (F): ----- -0.436 ----- ----- ----- 0.282 RESID 7 (K): ----- -0.213 ----- ----- ----- 0.408 RESID 8 (A): ----- 0.071 ----- ----- ----- -0.379 RESID 9 (C): ----- 0.199 ----- ----- ----- 0.278 RESID 10 (N): ----- 0.278 ----- ----- ----- 0.831 RESID 11 (P): ----- -0.948 ----- ----- ----- ----- RESID 12 (S): ----- 0.129 ----- ----- ----- -0.617 RESID 13 (N): ----- -0.174 ----- ----- ----- 0.055 RESID 14 (D): ----- -0.152 ----- ----- ----- 0.146 RESID 15 (Q): ----- 0.391 ----- ----- ----- 0.106 RESID 16 (C): ----- 0.748 ----- ----- ----- 1.117 RESID 17 (C): ----- 0.565 ----- ----- ----- 0.978 RESID 18 (K): ----- 0.020 ----- ----- ----- 0.351 RESID 19 (S): ----- -0.030 ----- ----- ----- ----- RESID 20 (S): ----- 0.149 ----- ----- ----- -0.640 RESID 21 (K): ----- -1.197 ----- ----- ----- 0.185 RESID 22 (L): ----- 0.470 ----- ----- ----- -0.878 RESID 23 (V): ----- -0.205 ----- ----- ----- 0.469 RESID 24 (C): ----- -0.195 ----- ----- ----- 1.037 RESID 25 (S): ----- 0.196 ----- ----- ----- ----- RESID 26 (R): ----- -0.439 ----- ----- ----- 0.017 RESID 28 (T): ----- 0.119 ----- ----- ----- -0.366 RESID 29 (R): ----- -0.134 ----- ----- ----- -0.469 RESID 30 (W): ----- 0.582 ----- ----- ----- 0.050 RESID 31 (C): ----- 0.620 ----- ----- ----- 0.116 RESID 32 (K): ----- 0.279 ----- ----- ----- 1.085 RESID 33 (Y): ----- 0.008 ----- ----- ----- 0.316 RESID 34 (Q): ----- -0.205 ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 32 Average Difference: 0.003 +/- 0.426 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: 0.534 ppm Count: 29 Average Difference: -0.142 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.808 0.220 RESID 2 (C): H 8.139 8.139 8.100 0.039 RESID 3 (L): HA 4.436 4.436 4.431 0.005 RESID 3 (L): H 8.707 8.707 8.380 0.327 RESID 4 (E): HA 4.144 4.144 4.348 -0.204 RESID 4 (E): H 7.797 7.797 7.922 -0.125 RESID 5 (I): HA 3.253 3.253 3.846 -0.593 RESID 5 (I): H 7.866 7.866 7.976 -0.110 RESID 6 (F): HA 3.756 3.756 4.174 -0.418 RESID 6 (F): H 8.612 8.612 8.171 0.441 RESID 7 (K): HA 4.415 4.415 4.628 -0.213 RESID 7 (K): H 7.826 7.826 7.403 0.423 RESID 8 (A): HA 4.884 4.884 4.791 0.093 RESID 8 (A): H 8.322 8.322 8.654 -0.332 RESID 9 (C): HA 4.884 4.884 4.751 0.133 RESID 9 (C): H 8.395 8.395 8.205 0.190 RESID 10 (N): HA 5.188 5.188 4.909 0.279 RESID 10 (N): H 9.134 9.134 8.580 0.554 RESID 11 (P): HA 3.949 3.949 4.608 -0.659 RESID 12 (S): HA 4.514 4.514 4.426 0.088 RESID 12 (S): H 7.818 7.818 8.082 -0.264 RESID 13 (N): HA 4.672 4.672 4.634 0.038 RESID 13 (N): H 7.672 7.672 8.050 -0.378 RESID 14 (D): HA 4.135 4.135 4.294 -0.159 RESID 14 (D): H 8.661 8.661 8.285 0.376 RESID 15 (Q): HA 4.652 4.652 4.220 0.432 RESID 15 (Q): H 8.070 8.070 7.947 0.123 RESID 16 (C): HA 4.953 4.953 4.206 0.747 RESID 16 (C): H 9.307 9.307 8.151 1.156 RESID 17 (C): HA 4.924 4.924 4.351 0.573 RESID 17 (C): H 9.412 9.412 8.507 0.905 RESID 18 (K): HA 4.266 4.266 4.224 0.042 RESID 18 (K): H 8.983 8.983 8.617 0.366 RESID 19 (S): HA 4.266 4.266 4.308 -0.042 RESID 20 (S): HA 4.696 4.696 4.505 0.191 RESID 20 (S): H 6.771 6.771 7.383 -0.612 RESID 21 (K): HA 3.089 3.089 4.276 -1.187 RESID 21 (K): H 8.759 8.759 8.493 0.266 RESID 22 (L): HA 5.240 5.240 4.725 0.515 RESID 22 (L): H 6.977 6.977 7.978 -1.001 RESID 23 (V): HA 4.374 4.374 4.604 -0.230 RESID 23 (V): H 9.177 9.177 8.692 0.485 RESID 24 (C): HA 4.583 4.583 4.725 -0.142 RESID 24 (C): H 9.644 9.644 8.600 1.044 RESID 25 (S): HA 4.285 4.285 4.182 0.103 RESID 26 (R): HA 3.880 3.880 4.303 -0.423 RESID 26 (R): H 8.020 8.020 8.107 -0.087 RESID 28 (T): HA 3.935 3.935 3.788 0.147 RESID 28 (T): H 7.593 7.593 7.948 -0.355 RESID 29 (R): HA 3.873 3.873 3.996 -0.123 RESID 29 (R): H 7.945 7.945 8.435 -0.490 RESID 30 (W): HA 5.656 5.656 5.085 0.571 RESID 30 (W): H 7.102 7.102 7.055 0.047 RESID 31 (C): HA 4.947 4.947 4.342 0.605 RESID 31 (C): H 8.562 8.562 8.447 0.115 RESID 32 (K): HA 4.830 4.830 4.508 0.322 RESID 32 (K): H 9.588 9.588 8.501 1.087 RESID 33 (Y): HA 4.717 4.717 4.557 0.160 RESID 33 (Y): H 8.243 8.243 7.850 0.393 RESID 34 (Q): HA 4.263 4.263 4.269 -0.006 RESID 34 (Q): H 8.759 8.759 8.618 0.141 N HA C CA CB H RESID 3 (L): ----- 0.005 ----- ----- ----- 0.327 RESID 4 (E): ----- -0.204 ----- ----- ----- -0.125 RESID 5 (I): ----- -0.593 ----- ----- ----- -0.110 RESID 6 (F): ----- -0.418 ----- ----- ----- 0.441 RESID 7 (K): ----- -0.213 ----- ----- ----- 0.423 RESID 8 (A): ----- 0.093 ----- ----- ----- -0.332 RESID 9 (C): ----- 0.133 ----- ----- ----- 0.190 RESID 10 (N): ----- 0.279 ----- ----- ----- 0.554 RESID 11 (P): ----- -0.659 ----- ----- ----- ----- RESID 12 (S): ----- 0.088 ----- ----- ----- -0.264 RESID 13 (N): ----- 0.038 ----- ----- ----- -0.378 RESID 14 (D): ----- -0.159 ----- ----- ----- 0.376 RESID 15 (Q): ----- 0.432 ----- ----- ----- 0.123 RESID 16 (C): ----- 0.747 ----- ----- ----- 1.156 RESID 17 (C): ----- 0.573 ----- ----- ----- 0.905 RESID 18 (K): ----- 0.042 ----- ----- ----- 0.366 RESID 19 (S): ----- -0.042 ----- ----- ----- ----- RESID 20 (S): ----- 0.191 ----- ----- ----- -0.612 RESID 21 (K): ----- -1.187 ----- ----- ----- 0.266 RESID 22 (L): ----- 0.515 ----- ----- ----- -1.001 RESID 23 (V): ----- -0.230 ----- ----- ----- 0.485 RESID 24 (C): ----- -0.142 ----- ----- ----- 1.044 RESID 25 (S): ----- 0.103 ----- ----- ----- ----- RESID 26 (R): ----- -0.423 ----- ----- ----- -0.087 RESID 28 (T): ----- 0.147 ----- ----- ----- -0.355 RESID 29 (R): ----- -0.123 ----- ----- ----- -0.490 RESID 30 (W): ----- 0.571 ----- ----- ----- 0.047 RESID 31 (C): ----- 0.605 ----- ----- ----- 0.115 RESID 32 (K): ----- 0.322 ----- ----- ----- 1.087 RESID 33 (Y): ----- 0.160 ----- ----- ----- 0.393 RESID 34 (Q): ----- -0.006 ----- ----- ----- 0.141 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 32 Average Difference: -0.027 +/- 0.406 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: 0.530 ppm Count: 29 Average Difference: -0.163 +/- 0.513 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.815 0.213 RESID 2 (C): H 8.139 8.139 8.098 0.041 RESID 3 (L): HA 4.436 4.436 4.433 0.003 RESID 3 (L): H 8.707 8.707 8.381 0.326 RESID 4 (E): HA 4.144 4.144 4.348 -0.204 RESID 4 (E): H 7.797 7.797 7.925 -0.128 RESID 5 (I): HA 3.253 3.253 3.829 -0.576 RESID 5 (I): H 7.866 7.866 7.965 -0.099 RESID 6 (F): HA 3.756 3.756 4.147 -0.391 RESID 6 (F): H 8.612 8.612 8.361 0.251 RESID 7 (K): HA 4.415 4.415 4.628 -0.213 RESID 7 (K): H 7.826 7.826 7.404 0.422 RESID 8 (A): HA 4.884 4.884 4.807 0.077 RESID 8 (A): H 8.322 8.322 8.659 -0.337 RESID 9 (C): HA 4.884 4.884 4.754 0.130 RESID 9 (C): H 8.395 8.395 8.198 0.197 RESID 10 (N): HA 5.188 5.188 4.919 0.269 RESID 10 (N): H 9.134 9.134 8.628 0.506 RESID 11 (P): HA 3.949 3.949 4.521 -0.572 RESID 12 (S): HA 4.514 4.514 4.407 0.107 RESID 12 (S): H 7.818 7.818 8.200 -0.382 RESID 13 (N): HA 4.672 4.672 4.676 -0.004 RESID 13 (N): H 7.672 7.672 7.837 -0.165 RESID 14 (D): HA 4.135 4.135 4.236 -0.101 RESID 14 (D): H 8.661 8.661 8.439 0.222 RESID 15 (Q): HA 4.652 4.652 4.239 0.413 RESID 15 (Q): H 8.070 8.070 7.956 0.114 RESID 16 (C): HA 4.953 4.953 4.213 0.740 RESID 16 (C): H 9.307 9.307 8.168 1.139 RESID 17 (C): HA 4.924 4.924 4.297 0.627 RESID 17 (C): H 9.412 9.412 8.398 1.014 RESID 18 (K): HA 4.266 4.266 4.301 -0.035 RESID 18 (K): H 8.983 8.983 8.744 0.239 RESID 19 (S): HA 4.266 4.266 4.542 -0.276 RESID 20 (S): HA 4.696 4.696 4.497 0.199 RESID 20 (S): H 6.771 6.771 7.513 -0.742 RESID 21 (K): HA 3.089 3.089 4.273 -1.184 RESID 21 (K): H 8.759 8.759 8.507 0.252 RESID 22 (L): HA 5.240 5.240 4.846 0.394 RESID 22 (L): H 6.977 6.977 7.929 -0.952 RESID 23 (V): HA 4.374 4.374 4.553 -0.179 RESID 23 (V): H 9.177 9.177 8.780 0.397 RESID 24 (C): HA 4.583 4.583 4.935 -0.352 RESID 24 (C): H 9.644 9.644 8.869 0.775 RESID 25 (S): HA 4.285 4.285 4.489 -0.204 RESID 26 (R): HA 3.880 3.880 4.403 -0.523 RESID 26 (R): H 8.020 8.020 8.472 -0.452 RESID 28 (T): HA 3.935 3.935 3.814 0.120 RESID 28 (T): H 7.593 7.593 7.959 -0.366 RESID 29 (R): HA 3.873 3.873 4.000 -0.127 RESID 29 (R): H 7.945 7.945 8.444 -0.499 RESID 30 (W): HA 5.656 5.656 5.088 0.568 RESID 30 (W): H 7.102 7.102 7.084 0.018 RESID 31 (C): HA 4.947 4.947 4.398 0.549 RESID 31 (C): H 8.562 8.562 8.623 -0.061 RESID 32 (K): HA 4.830 4.830 4.524 0.306 RESID 32 (K): H 9.588 9.588 8.494 1.094 RESID 33 (Y): HA 4.717 4.717 4.995 -0.278 RESID 33 (Y): H 8.243 8.243 7.888 0.355 RESID 34 (Q): HA 4.263 4.263 4.581 -0.318 RESID 34 (Q): H 8.759 8.759 8.813 -0.054 N HA C CA CB H RESID 3 (L): ----- 0.003 ----- ----- ----- 0.326 RESID 4 (E): ----- -0.204 ----- ----- ----- -0.128 RESID 5 (I): ----- -0.576 ----- ----- ----- -0.099 RESID 6 (F): ----- -0.391 ----- ----- ----- 0.251 RESID 7 (K): ----- -0.213 ----- ----- ----- 0.422 RESID 8 (A): ----- 0.077 ----- ----- ----- -0.337 RESID 9 (C): ----- 0.130 ----- ----- ----- 0.197 RESID 10 (N): ----- 0.269 ----- ----- ----- 0.506 RESID 11 (P): ----- -0.572 ----- ----- ----- ----- RESID 12 (S): ----- 0.107 ----- ----- ----- -0.382 RESID 13 (N): ----- -0.004 ----- ----- ----- -0.165 RESID 14 (D): ----- -0.101 ----- ----- ----- 0.222 RESID 15 (Q): ----- 0.413 ----- ----- ----- 0.114 RESID 16 (C): ----- 0.740 ----- ----- ----- 1.139 RESID 17 (C): ----- 0.627 ----- ----- ----- 1.014 RESID 18 (K): ----- -0.035 ----- ----- ----- 0.239 RESID 19 (S): ----- -0.276 ----- ----- ----- ----- RESID 20 (S): ----- 0.199 ----- ----- ----- -0.742 RESID 21 (K): ----- -1.184 ----- ----- ----- 0.252 RESID 22 (L): ----- 0.394 ----- ----- ----- -0.952 RESID 23 (V): ----- -0.179 ----- ----- ----- 0.397 RESID 24 (C): ----- -0.352 ----- ----- ----- 0.775 RESID 25 (S): ----- -0.204 ----- ----- ----- ----- RESID 26 (R): ----- -0.523 ----- ----- ----- -0.452 RESID 28 (T): ----- 0.120 ----- ----- ----- -0.366 RESID 29 (R): ----- -0.127 ----- ----- ----- -0.499 RESID 30 (W): ----- 0.568 ----- ----- ----- 0.018 RESID 31 (C): ----- 0.549 ----- ----- ----- -0.061 RESID 32 (K): ----- 0.306 ----- ----- ----- 1.094 RESID 33 (Y): ----- -0.278 ----- ----- ----- 0.355 RESID 34 (Q): ----- -0.318 ----- ----- ----- -0.054 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: 32 Average Difference: 0.026 +/- 0.410 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: 29 Average Difference: -0.108 +/- 0.509 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.815 0.213 RESID 2 (C): H 8.139 8.139 8.015 0.124 RESID 3 (L): HA 4.436 4.436 4.456 -0.020 RESID 3 (L): H 8.707 8.707 8.495 0.212 RESID 4 (E): HA 4.144 4.144 4.350 -0.206 RESID 4 (E): H 7.797 7.797 7.928 -0.131 RESID 5 (I): HA 3.253 3.253 3.826 -0.573 RESID 5 (I): H 7.866 7.866 7.991 -0.125 RESID 6 (F): HA 3.756 3.756 4.178 -0.422 RESID 6 (F): H 8.612 8.612 8.353 0.259 RESID 7 (K): HA 4.415 4.415 4.629 -0.214 RESID 7 (K): H 7.826 7.826 7.408 0.418 RESID 8 (A): HA 4.884 4.884 4.810 0.074 RESID 8 (A): H 8.322 8.322 8.678 -0.356 RESID 9 (C): HA 4.884 4.884 4.758 0.126 RESID 9 (C): H 8.395 8.395 8.167 0.228 RESID 10 (N): HA 5.188 5.188 4.864 0.324 RESID 10 (N): H 9.134 9.134 8.550 0.584 RESID 11 (P): HA 3.949 3.949 4.640 -0.691 RESID 12 (S): HA 4.514 4.514 4.300 0.214 RESID 12 (S): H 7.818 7.818 8.149 -0.331 RESID 13 (N): HA 4.672 4.672 4.691 -0.019 RESID 13 (N): H 7.672 7.672 7.811 -0.139 RESID 14 (D): HA 4.135 4.135 4.381 -0.246 RESID 14 (D): H 8.661 8.661 8.619 0.042 RESID 15 (Q): HA 4.652 4.652 4.232 0.420 RESID 15 (Q): H 8.070 8.070 7.783 0.287 RESID 16 (C): HA 4.953 4.953 4.238 0.715 RESID 16 (C): H 9.307 9.307 8.313 0.994 RESID 17 (C): HA 4.924 4.924 4.356 0.568 RESID 17 (C): H 9.412 9.412 8.531 0.881 RESID 18 (K): HA 4.266 4.266 4.205 0.061 RESID 18 (K): H 8.983 8.983 8.731 0.252 RESID 19 (S): HA 4.266 4.266 4.313 -0.047 RESID 20 (S): HA 4.696 4.696 4.462 0.234 RESID 20 (S): H 6.771 6.771 7.369 -0.598 RESID 21 (K): HA 3.089 3.089 4.293 -1.204 RESID 21 (K): H 8.759 8.759 8.521 0.238 RESID 22 (L): HA 5.240 5.240 4.849 0.391 RESID 22 (L): H 6.977 6.977 8.005 -1.028 RESID 23 (V): HA 4.374 4.374 4.612 -0.238 RESID 23 (V): H 9.177 9.177 8.766 0.411 RESID 24 (C): HA 4.583 4.583 4.799 -0.216 RESID 24 (C): H 9.644 9.644 8.666 0.978 RESID 25 (S): HA 4.285 4.285 4.083 0.202 RESID 26 (R): HA 3.880 3.880 4.352 -0.472 RESID 26 (R): H 8.020 8.020 8.099 -0.079 RESID 28 (T): HA 3.935 3.935 3.811 0.124 RESID 28 (T): H 7.593 7.593 7.960 -0.367 RESID 29 (R): HA 3.873 3.873 4.000 -0.127 RESID 29 (R): H 7.945 7.945 8.404 -0.459 RESID 30 (W): HA 5.656 5.656 5.085 0.571 RESID 30 (W): H 7.102 7.102 7.065 0.037 RESID 31 (C): HA 4.947 4.947 4.423 0.524 RESID 31 (C): H 8.562 8.562 8.680 -0.118 RESID 32 (K): HA 4.830 4.830 4.537 0.293 RESID 32 (K): H 9.588 9.588 8.508 1.080 RESID 33 (Y): HA 4.717 4.717 4.650 0.067 RESID 33 (Y): H 8.243 8.243 7.947 0.296 RESID 34 (Q): HA 4.263 4.263 4.344 -0.081 RESID 34 (Q): H 8.759 8.759 8.842 -0.083 N HA C CA CB H RESID 3 (L): ----- -0.020 ----- ----- ----- 0.212 RESID 4 (E): ----- -0.206 ----- ----- ----- -0.131 RESID 5 (I): ----- -0.573 ----- ----- ----- -0.125 RESID 6 (F): ----- -0.422 ----- ----- ----- 0.259 RESID 7 (K): ----- -0.214 ----- ----- ----- 0.418 RESID 8 (A): ----- 0.074 ----- ----- ----- -0.356 RESID 9 (C): ----- 0.126 ----- ----- ----- 0.228 RESID 10 (N): ----- 0.324 ----- ----- ----- 0.584 RESID 11 (P): ----- -0.691 ----- ----- ----- ----- RESID 12 (S): ----- 0.214 ----- ----- ----- -0.331 RESID 13 (N): ----- -0.019 ----- ----- ----- -0.139 RESID 14 (D): ----- -0.246 ----- ----- ----- 0.042 RESID 15 (Q): ----- 0.420 ----- ----- ----- 0.287 RESID 16 (C): ----- 0.715 ----- ----- ----- 0.994 RESID 17 (C): ----- 0.568 ----- ----- ----- 0.881 RESID 18 (K): ----- 0.061 ----- ----- ----- 0.252 RESID 19 (S): ----- -0.047 ----- ----- ----- ----- RESID 20 (S): ----- 0.234 ----- ----- ----- -0.598 RESID 21 (K): ----- -1.204 ----- ----- ----- 0.238 RESID 22 (L): ----- 0.391 ----- ----- ----- -1.028 RESID 23 (V): ----- -0.238 ----- ----- ----- 0.411 RESID 24 (C): ----- -0.216 ----- ----- ----- 0.978 RESID 25 (S): ----- 0.202 ----- ----- ----- ----- RESID 26 (R): ----- -0.472 ----- ----- ----- -0.079 RESID 28 (T): ----- 0.124 ----- ----- ----- -0.367 RESID 29 (R): ----- -0.127 ----- ----- ----- -0.459 RESID 30 (W): ----- 0.571 ----- ----- ----- 0.037 RESID 31 (C): ----- 0.524 ----- ----- ----- -0.118 RESID 32 (K): ----- 0.293 ----- ----- ----- 1.080 RESID 33 (Y): ----- 0.067 ----- ----- ----- 0.296 RESID 34 (Q): ----- -0.081 ----- ----- ----- -0.083 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: 32 Average Difference: -0.011 +/- 0.406 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: 0.496 ppm Count: 29 Average Difference: -0.121 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.821 0.207 RESID 2 (C): H 8.139 8.139 8.845 -0.706 RESID 3 (L): HA 4.436 4.436 4.456 -0.020 RESID 3 (L): H 8.707 8.707 8.428 0.279 RESID 4 (E): HA 4.144 4.144 4.342 -0.198 RESID 4 (E): H 7.797 7.797 7.911 -0.114 RESID 5 (I): HA 3.253 3.253 3.832 -0.579 RESID 5 (I): H 7.866 7.866 7.957 -0.091 RESID 6 (F): HA 3.756 3.756 4.218 -0.462 RESID 6 (F): H 8.612 8.612 8.348 0.264 RESID 7 (K): HA 4.415 4.415 4.634 -0.219 RESID 7 (K): H 7.826 7.826 7.407 0.419 RESID 8 (A): HA 4.884 4.884 4.798 0.086 RESID 8 (A): H 8.322 8.322 8.685 -0.363 RESID 9 (C): HA 4.884 4.884 4.764 0.120 RESID 9 (C): H 8.395 8.395 8.177 0.218 RESID 10 (N): HA 5.188 5.188 4.832 0.356 RESID 10 (N): H 9.134 9.134 8.573 0.561 RESID 11 (P): HA 3.949 3.949 4.475 -0.526 RESID 12 (S): HA 4.514 4.514 4.293 0.221 RESID 12 (S): H 7.818 7.818 8.041 -0.223 RESID 13 (N): HA 4.672 4.672 4.695 -0.023 RESID 13 (N): H 7.672 7.672 8.140 -0.468 RESID 14 (D): HA 4.135 4.135 4.343 -0.208 RESID 14 (D): H 8.661 8.661 8.530 0.131 RESID 15 (Q): HA 4.652 4.652 4.292 0.360 RESID 15 (Q): H 8.070 8.070 7.839 0.231 RESID 16 (C): HA 4.953 4.953 4.237 0.716 RESID 16 (C): H 9.307 9.307 8.332 0.975 RESID 17 (C): HA 4.924 4.924 4.357 0.567 RESID 17 (C): H 9.412 9.412 8.545 0.867 RESID 18 (K): HA 4.266 4.266 4.228 0.038 RESID 18 (K): H 8.983 8.983 8.661 0.322 RESID 19 (S): HA 4.266 4.266 4.302 -0.036 RESID 20 (S): HA 4.696 4.696 4.492 0.204 RESID 20 (S): H 6.771 6.771 7.367 -0.596 RESID 21 (K): HA 3.089 3.089 4.293 -1.204 RESID 21 (K): H 8.759 8.759 8.542 0.217 RESID 22 (L): HA 5.240 5.240 4.955 0.285 RESID 22 (L): H 6.977 6.977 7.880 -0.903 RESID 23 (V): HA 4.374 4.374 4.394 -0.020 RESID 23 (V): H 9.177 9.177 8.677 0.500 RESID 24 (C): HA 4.583 4.583 4.719 -0.136 RESID 24 (C): H 9.644 9.644 8.863 0.781 RESID 25 (S): HA 4.285 4.285 4.187 0.098 RESID 26 (R): HA 3.880 3.880 4.367 -0.487 RESID 26 (R): H 8.020 8.020 8.269 -0.249 RESID 28 (T): HA 3.935 3.935 3.765 0.170 RESID 28 (T): H 7.593 7.593 7.962 -0.369 RESID 29 (R): HA 3.873 3.873 4.003 -0.130 RESID 29 (R): H 7.945 7.945 8.345 -0.400 RESID 30 (W): HA 5.656 5.656 5.089 0.567 RESID 30 (W): H 7.102 7.102 6.995 0.107 RESID 31 (C): HA 4.947 4.947 4.309 0.638 RESID 31 (C): H 8.562 8.562 8.460 0.102 RESID 32 (K): HA 4.830 4.830 4.568 0.262 RESID 32 (K): H 9.588 9.588 8.485 1.103 RESID 33 (Y): HA 4.717 4.717 4.720 -0.003 RESID 33 (Y): H 8.243 8.243 7.948 0.295 RESID 34 (Q): HA 4.263 4.263 4.317 -0.054 RESID 34 (Q): H 8.759 8.759 8.935 -0.176 N HA C CA CB H RESID 3 (L): ----- -0.020 ----- ----- ----- 0.279 RESID 4 (E): ----- -0.198 ----- ----- ----- -0.114 RESID 5 (I): ----- -0.579 ----- ----- ----- -0.091 RESID 6 (F): ----- -0.462 ----- ----- ----- 0.264 RESID 7 (K): ----- -0.219 ----- ----- ----- 0.419 RESID 8 (A): ----- 0.086 ----- ----- ----- -0.363 RESID 9 (C): ----- 0.120 ----- ----- ----- 0.218 RESID 10 (N): ----- 0.356 ----- ----- ----- 0.561 RESID 11 (P): ----- -0.526 ----- ----- ----- ----- RESID 12 (S): ----- 0.221 ----- ----- ----- -0.223 RESID 13 (N): ----- -0.023 ----- ----- ----- -0.468 RESID 14 (D): ----- -0.208 ----- ----- ----- 0.131 RESID 15 (Q): ----- 0.360 ----- ----- ----- 0.231 RESID 16 (C): ----- 0.716 ----- ----- ----- 0.975 RESID 17 (C): ----- 0.567 ----- ----- ----- 0.867 RESID 18 (K): ----- 0.038 ----- ----- ----- 0.322 RESID 19 (S): ----- -0.036 ----- ----- ----- ----- RESID 20 (S): ----- 0.204 ----- ----- ----- -0.596 RESID 21 (K): ----- -1.204 ----- ----- ----- 0.217 RESID 22 (L): ----- 0.285 ----- ----- ----- -0.903 RESID 23 (V): ----- -0.020 ----- ----- ----- 0.500 RESID 24 (C): ----- -0.136 ----- ----- ----- 0.781 RESID 25 (S): ----- 0.098 ----- ----- ----- ----- RESID 26 (R): ----- -0.487 ----- ----- ----- -0.249 RESID 28 (T): ----- 0.170 ----- ----- ----- -0.369 RESID 29 (R): ----- -0.130 ----- ----- ----- -0.400 RESID 30 (W): ----- 0.567 ----- ----- ----- 0.107 RESID 31 (C): ----- 0.638 ----- ----- ----- 0.102 RESID 32 (K): ----- 0.262 ----- ----- ----- 1.103 RESID 33 (Y): ----- -0.003 ----- ----- ----- 0.295 RESID 34 (Q): ----- -0.054 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 32 Average Difference: -0.018 +/- 0.395 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: 0.501 ppm Count: 29 Average Difference: -0.094 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.667 0.361 RESID 2 (C): H 8.139 8.139 8.522 -0.383 RESID 3 (L): HA 4.436 4.436 4.452 -0.016 RESID 3 (L): H 8.707 8.707 8.372 0.335 RESID 4 (E): HA 4.144 4.144 4.342 -0.198 RESID 4 (E): H 7.797 7.797 7.933 -0.136 RESID 5 (I): HA 3.253 3.253 3.914 -0.661 RESID 5 (I): H 7.866 7.866 7.949 -0.083 RESID 6 (F): HA 3.756 3.756 4.178 -0.422 RESID 6 (F): H 8.612 8.612 8.357 0.255 RESID 7 (K): HA 4.415 4.415 4.629 -0.214 RESID 7 (K): H 7.826 7.826 7.414 0.412 RESID 8 (A): HA 4.884 4.884 4.813 0.071 RESID 8 (A): H 8.322 8.322 8.662 -0.340 RESID 9 (C): HA 4.884 4.884 4.730 0.154 RESID 9 (C): H 8.395 8.395 8.173 0.222 RESID 10 (N): HA 5.188 5.188 4.926 0.262 RESID 10 (N): H 9.134 9.134 8.551 0.583 RESID 11 (P): HA 3.949 3.949 4.462 -0.513 RESID 12 (S): HA 4.514 4.514 4.406 0.108 RESID 12 (S): H 7.818 7.818 8.155 -0.337 RESID 13 (N): HA 4.672 4.672 4.674 -0.002 RESID 13 (N): H 7.672 7.672 7.818 -0.146 RESID 14 (D): HA 4.135 4.135 4.317 -0.182 RESID 14 (D): H 8.661 8.661 8.266 0.395 RESID 15 (Q): HA 4.652 4.652 4.280 0.372 RESID 15 (Q): H 8.070 8.070 8.036 0.034 RESID 16 (C): HA 4.953 4.953 4.196 0.757 RESID 16 (C): H 9.307 9.307 8.058 1.249 RESID 17 (C): HA 4.924 4.924 4.359 0.565 RESID 17 (C): H 9.412 9.412 8.372 1.040 RESID 18 (K): HA 4.266 4.266 4.194 0.072 RESID 18 (K): H 8.983 8.983 8.630 0.353 RESID 19 (S): HA 4.266 4.266 4.301 -0.035 RESID 20 (S): HA 4.696 4.696 4.568 0.128 RESID 20 (S): H 6.771 6.771 7.532 -0.761 RESID 21 (K): HA 3.089 3.089 4.280 -1.191 RESID 21 (K): H 8.759 8.759 8.617 0.142 RESID 22 (L): HA 5.240 5.240 4.712 0.528 RESID 22 (L): H 6.977 6.977 7.974 -0.997 RESID 23 (V): HA 4.374 4.374 4.356 0.018 RESID 23 (V): H 9.177 9.177 8.660 0.517 RESID 24 (C): HA 4.583 4.583 4.828 -0.245 RESID 24 (C): H 9.644 9.644 8.734 0.910 RESID 25 (S): HA 4.285 4.285 4.223 0.062 RESID 26 (R): HA 3.880 3.880 4.502 -0.622 RESID 26 (R): H 8.020 8.020 8.384 -0.364 RESID 28 (T): HA 3.935 3.935 3.812 0.123 RESID 28 (T): H 7.593 7.593 7.954 -0.361 RESID 29 (R): HA 3.873 3.873 3.998 -0.125 RESID 29 (R): H 7.945 7.945 8.414 -0.469 RESID 30 (W): HA 5.656 5.656 5.089 0.567 RESID 30 (W): H 7.102 7.102 7.080 0.022 RESID 31 (C): HA 4.947 4.947 4.398 0.549 RESID 31 (C): H 8.562 8.562 8.694 -0.132 RESID 32 (K): HA 4.830 4.830 4.550 0.280 RESID 32 (K): H 9.588 9.588 8.493 1.095 RESID 33 (Y): HA 4.717 4.717 4.615 0.102 RESID 33 (Y): H 8.243 8.243 7.910 0.333 RESID 34 (Q): HA 4.263 4.263 4.432 -0.169 RESID 34 (Q): H 8.759 8.759 8.846 -0.087 N HA C CA CB H RESID 3 (L): ----- -0.016 ----- ----- ----- 0.335 RESID 4 (E): ----- -0.198 ----- ----- ----- -0.136 RESID 5 (I): ----- -0.661 ----- ----- ----- -0.083 RESID 6 (F): ----- -0.422 ----- ----- ----- 0.255 RESID 7 (K): ----- -0.214 ----- ----- ----- 0.412 RESID 8 (A): ----- 0.071 ----- ----- ----- -0.340 RESID 9 (C): ----- 0.154 ----- ----- ----- 0.222 RESID 10 (N): ----- 0.262 ----- ----- ----- 0.583 RESID 11 (P): ----- -0.513 ----- ----- ----- ----- RESID 12 (S): ----- 0.108 ----- ----- ----- -0.337 RESID 13 (N): ----- -0.002 ----- ----- ----- -0.146 RESID 14 (D): ----- -0.182 ----- ----- ----- 0.395 RESID 15 (Q): ----- 0.372 ----- ----- ----- 0.034 RESID 16 (C): ----- 0.757 ----- ----- ----- 1.249 RESID 17 (C): ----- 0.565 ----- ----- ----- 1.040 RESID 18 (K): ----- 0.072 ----- ----- ----- 0.353 RESID 19 (S): ----- -0.035 ----- ----- ----- ----- RESID 20 (S): ----- 0.128 ----- ----- ----- -0.761 RESID 21 (K): ----- -1.191 ----- ----- ----- 0.142 RESID 22 (L): ----- 0.528 ----- ----- ----- -0.997 RESID 23 (V): ----- 0.018 ----- ----- ----- 0.517 RESID 24 (C): ----- -0.245 ----- ----- ----- 0.910 RESID 25 (S): ----- 0.062 ----- ----- ----- ----- RESID 26 (R): ----- -0.622 ----- ----- ----- -0.364 RESID 28 (T): ----- 0.123 ----- ----- ----- -0.361 RESID 29 (R): ----- -0.125 ----- ----- ----- -0.469 RESID 30 (W): ----- 0.567 ----- ----- ----- 0.022 RESID 31 (C): ----- 0.549 ----- ----- ----- -0.132 RESID 32 (K): ----- 0.280 ----- ----- ----- 1.095 RESID 33 (Y): ----- 0.102 ----- ----- ----- 0.333 RESID 34 (Q): ----- -0.169 ----- ----- ----- -0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 32 Average Difference: -0.015 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 29 Average Difference: -0.114 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.811 0.217 RESID 2 (C): H 8.139 8.139 8.214 -0.075 RESID 3 (L): HA 4.436 4.436 4.468 -0.032 RESID 3 (L): H 8.707 8.707 8.430 0.277 RESID 4 (E): HA 4.144 4.144 4.352 -0.208 RESID 4 (E): H 7.797 7.797 7.927 -0.130 RESID 5 (I): HA 3.253 3.253 3.896 -0.643 RESID 5 (I): H 7.866 7.866 7.959 -0.093 RESID 6 (F): HA 3.756 3.756 4.213 -0.457 RESID 6 (F): H 8.612 8.612 8.302 0.310 RESID 7 (K): HA 4.415 4.415 4.634 -0.219 RESID 7 (K): H 7.826 7.826 7.411 0.415 RESID 8 (A): HA 4.884 4.884 4.862 0.022 RESID 8 (A): H 8.322 8.322 8.663 -0.341 RESID 9 (C): HA 4.884 4.884 4.738 0.146 RESID 9 (C): H 8.395 8.395 8.211 0.184 RESID 10 (N): HA 5.188 5.188 4.921 0.267 RESID 10 (N): H 9.134 9.134 8.597 0.537 RESID 11 (P): HA 3.949 3.949 4.744 -0.795 RESID 12 (S): HA 4.514 4.514 4.463 0.051 RESID 12 (S): H 7.818 7.818 8.109 -0.291 RESID 13 (N): HA 4.672 4.672 4.737 -0.065 RESID 13 (N): H 7.672 7.672 7.888 -0.216 RESID 14 (D): HA 4.135 4.135 4.262 -0.127 RESID 14 (D): H 8.661 8.661 8.355 0.306 RESID 15 (Q): HA 4.652 4.652 4.231 0.421 RESID 15 (Q): H 8.070 8.070 7.919 0.151 RESID 16 (C): HA 4.953 4.953 4.232 0.721 RESID 16 (C): H 9.307 9.307 8.070 1.237 RESID 17 (C): HA 4.924 4.924 4.348 0.576 RESID 17 (C): H 9.412 9.412 8.490 0.922 RESID 18 (K): HA 4.266 4.266 4.187 0.079 RESID 18 (K): H 8.983 8.983 8.622 0.361 RESID 19 (S): HA 4.266 4.266 4.301 -0.035 RESID 20 (S): HA 4.696 4.696 4.587 0.109 RESID 20 (S): H 6.771 6.771 7.488 -0.717 RESID 21 (K): HA 3.089 3.089 4.300 -1.211 RESID 21 (K): H 8.759 8.759 8.617 0.142 RESID 22 (L): HA 5.240 5.240 4.658 0.582 RESID 22 (L): H 6.977 6.977 7.996 -1.019 RESID 23 (V): HA 4.374 4.374 4.578 -0.204 RESID 23 (V): H 9.177 9.177 8.715 0.462 RESID 24 (C): HA 4.583 4.583 4.722 -0.139 RESID 24 (C): H 9.644 9.644 8.706 0.938 RESID 25 (S): HA 4.285 4.285 4.096 0.189 RESID 26 (R): HA 3.880 3.880 4.320 -0.440 RESID 26 (R): H 8.020 8.020 8.086 -0.066 RESID 28 (T): HA 3.935 3.935 3.779 0.156 RESID 28 (T): H 7.593 7.593 7.948 -0.355 RESID 29 (R): HA 3.873 3.873 3.998 -0.125 RESID 29 (R): H 7.945 7.945 8.337 -0.392 RESID 30 (W): HA 5.656 5.656 5.111 0.545 RESID 30 (W): H 7.102 7.102 7.015 0.087 RESID 31 (C): HA 4.947 4.947 4.379 0.568 RESID 31 (C): H 8.562 8.562 8.650 -0.088 RESID 32 (K): HA 4.830 4.830 4.534 0.296 RESID 32 (K): H 9.588 9.588 8.507 1.081 RESID 33 (Y): HA 4.717 4.717 4.562 0.155 RESID 33 (Y): H 8.243 8.243 7.984 0.259 RESID 34 (Q): HA 4.263 4.263 4.357 -0.094 RESID 34 (Q): H 8.759 8.759 8.857 -0.098 N HA C CA CB H RESID 3 (L): ----- -0.032 ----- ----- ----- 0.277 RESID 4 (E): ----- -0.208 ----- ----- ----- -0.130 RESID 5 (I): ----- -0.643 ----- ----- ----- -0.093 RESID 6 (F): ----- -0.457 ----- ----- ----- 0.310 RESID 7 (K): ----- -0.219 ----- ----- ----- 0.415 RESID 8 (A): ----- 0.022 ----- ----- ----- -0.341 RESID 9 (C): ----- 0.146 ----- ----- ----- 0.184 RESID 10 (N): ----- 0.267 ----- ----- ----- 0.537 RESID 11 (P): ----- -0.795 ----- ----- ----- ----- RESID 12 (S): ----- 0.051 ----- ----- ----- -0.291 RESID 13 (N): ----- -0.065 ----- ----- ----- -0.216 RESID 14 (D): ----- -0.127 ----- ----- ----- 0.306 RESID 15 (Q): ----- 0.421 ----- ----- ----- 0.151 RESID 16 (C): ----- 0.721 ----- ----- ----- 1.237 RESID 17 (C): ----- 0.576 ----- ----- ----- 0.922 RESID 18 (K): ----- 0.079 ----- ----- ----- 0.361 RESID 19 (S): ----- -0.035 ----- ----- ----- ----- RESID 20 (S): ----- 0.109 ----- ----- ----- -0.717 RESID 21 (K): ----- -1.211 ----- ----- ----- 0.142 RESID 22 (L): ----- 0.582 ----- ----- ----- -1.019 RESID 23 (V): ----- -0.204 ----- ----- ----- 0.462 RESID 24 (C): ----- -0.139 ----- ----- ----- 0.938 RESID 25 (S): ----- 0.189 ----- ----- ----- ----- RESID 26 (R): ----- -0.440 ----- ----- ----- -0.066 RESID 28 (T): ----- 0.156 ----- ----- ----- -0.355 RESID 29 (R): ----- -0.125 ----- ----- ----- -0.392 RESID 30 (W): ----- 0.545 ----- ----- ----- 0.087 RESID 31 (C): ----- 0.568 ----- ----- ----- -0.088 RESID 32 (K): ----- 0.296 ----- ----- ----- 1.081 RESID 33 (Y): ----- 0.155 ----- ----- ----- 0.259 RESID 34 (Q): ----- -0.094 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 32 Average Difference: -0.010 +/- 0.419 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: 0.518 ppm Count: 29 Average Difference: -0.131 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.526 0.502 RESID 2 (C): H 8.139 8.139 8.194 -0.055 RESID 3 (L): HA 4.436 4.436 4.347 0.089 RESID 3 (L): H 8.707 8.707 8.334 0.373 RESID 4 (E): HA 4.144 4.144 4.341 -0.197 RESID 4 (E): H 7.797 7.797 7.931 -0.134 RESID 5 (I): HA 3.253 3.253 3.819 -0.566 RESID 5 (I): H 7.866 7.866 8.005 -0.139 RESID 6 (F): HA 3.756 3.756 4.209 -0.453 RESID 6 (F): H 8.612 8.612 8.119 0.493 RESID 7 (K): HA 4.415 4.415 4.628 -0.213 RESID 7 (K): H 7.826 7.826 7.416 0.410 RESID 8 (A): HA 4.884 4.884 4.803 0.081 RESID 8 (A): H 8.322 8.322 8.689 -0.367 RESID 9 (C): HA 4.884 4.884 4.715 0.169 RESID 9 (C): H 8.395 8.395 8.149 0.246 RESID 10 (N): HA 5.188 5.188 4.816 0.372 RESID 10 (N): H 9.134 9.134 8.604 0.530 RESID 11 (P): HA 3.949 3.949 4.758 -0.809 RESID 12 (S): HA 4.514 4.514 4.264 0.250 RESID 12 (S): H 7.818 7.818 8.316 -0.498 RESID 13 (N): HA 4.672 4.672 4.791 -0.119 RESID 13 (N): H 7.672 7.672 7.893 -0.221 RESID 14 (D): HA 4.135 4.135 4.388 -0.253 RESID 14 (D): H 8.661 8.661 8.451 0.210 RESID 15 (Q): HA 4.652 4.652 4.232 0.420 RESID 15 (Q): H 8.070 8.070 7.961 0.109 RESID 16 (C): HA 4.953 4.953 4.200 0.752 RESID 16 (C): H 9.307 9.307 8.396 0.911 RESID 17 (C): HA 4.924 4.924 4.350 0.574 RESID 17 (C): H 9.412 9.412 8.447 0.965 RESID 18 (K): HA 4.266 4.266 4.236 0.030 RESID 18 (K): H 8.983 8.983 8.692 0.291 RESID 19 (S): HA 4.266 4.266 4.301 -0.035 RESID 20 (S): HA 4.696 4.696 4.533 0.163 RESID 20 (S): H 6.771 6.771 7.449 -0.678 RESID 21 (K): HA 3.089 3.089 4.340 -1.251 RESID 21 (K): H 8.759 8.759 8.525 0.234 RESID 22 (L): HA 5.240 5.240 4.911 0.329 RESID 22 (L): H 6.977 6.977 7.919 -0.942 RESID 23 (V): HA 4.374 4.374 4.612 -0.238 RESID 23 (V): H 9.177 9.177 8.766 0.411 RESID 24 (C): HA 4.583 4.583 4.724 -0.141 RESID 24 (C): H 9.644 9.644 8.617 1.027 RESID 25 (S): HA 4.285 4.285 4.205 0.080 RESID 26 (R): HA 3.880 3.880 4.415 -0.535 RESID 26 (R): H 8.020 8.020 8.222 -0.202 RESID 28 (T): HA 3.935 3.935 3.816 0.119 RESID 28 (T): H 7.593 7.593 7.951 -0.358 RESID 29 (R): HA 3.873 3.873 3.998 -0.125 RESID 29 (R): H 7.945 7.945 8.432 -0.487 RESID 30 (W): HA 5.656 5.656 5.066 0.590 RESID 30 (W): H 7.102 7.102 7.028 0.074 RESID 31 (C): HA 4.947 4.947 4.331 0.616 RESID 31 (C): H 8.562 8.562 8.386 0.176 RESID 32 (K): HA 4.830 4.830 4.563 0.267 RESID 32 (K): H 9.588 9.588 8.488 1.100 RESID 33 (Y): HA 4.717 4.717 4.841 -0.124 RESID 33 (Y): H 8.243 8.243 7.937 0.306 RESID 34 (Q): HA 4.263 4.263 4.355 -0.092 RESID 34 (Q): H 8.759 8.759 8.830 -0.071 N HA C CA CB H RESID 3 (L): ----- 0.089 ----- ----- ----- 0.373 RESID 4 (E): ----- -0.197 ----- ----- ----- -0.134 RESID 5 (I): ----- -0.566 ----- ----- ----- -0.139 RESID 6 (F): ----- -0.453 ----- ----- ----- 0.493 RESID 7 (K): ----- -0.213 ----- ----- ----- 0.410 RESID 8 (A): ----- 0.081 ----- ----- ----- -0.367 RESID 9 (C): ----- 0.169 ----- ----- ----- 0.246 RESID 10 (N): ----- 0.372 ----- ----- ----- 0.530 RESID 11 (P): ----- -0.809 ----- ----- ----- ----- RESID 12 (S): ----- 0.250 ----- ----- ----- -0.498 RESID 13 (N): ----- -0.119 ----- ----- ----- -0.221 RESID 14 (D): ----- -0.253 ----- ----- ----- 0.210 RESID 15 (Q): ----- 0.420 ----- ----- ----- 0.109 RESID 16 (C): ----- 0.752 ----- ----- ----- 0.911 RESID 17 (C): ----- 0.574 ----- ----- ----- 0.965 RESID 18 (K): ----- 0.030 ----- ----- ----- 0.291 RESID 19 (S): ----- -0.035 ----- ----- ----- ----- RESID 20 (S): ----- 0.163 ----- ----- ----- -0.678 RESID 21 (K): ----- -1.251 ----- ----- ----- 0.234 RESID 22 (L): ----- 0.329 ----- ----- ----- -0.942 RESID 23 (V): ----- -0.238 ----- ----- ----- 0.411 RESID 24 (C): ----- -0.141 ----- ----- ----- 1.027 RESID 25 (S): ----- 0.080 ----- ----- ----- ----- RESID 26 (R): ----- -0.535 ----- ----- ----- -0.202 RESID 28 (T): ----- 0.119 ----- ----- ----- -0.358 RESID 29 (R): ----- -0.125 ----- ----- ----- -0.487 RESID 30 (W): ----- 0.590 ----- ----- ----- 0.074 RESID 31 (C): ----- 0.616 ----- ----- ----- 0.176 RESID 32 (K): ----- 0.267 ----- ----- ----- 1.100 RESID 33 (Y): ----- -0.124 ----- ----- ----- 0.306 RESID 34 (Q): ----- -0.092 ----- ----- ----- -0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 32 Average Difference: -0.008 +/- 0.434 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: 0.513 ppm Count: 29 Average Difference: -0.128 +/- 0.506 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.778 0.250 RESID 2 (C): H 8.139 8.139 8.555 -0.416 RESID 3 (L): HA 4.436 4.436 4.439 -0.003 RESID 3 (L): H 8.707 8.707 8.389 0.318 RESID 4 (E): HA 4.144 4.144 4.345 -0.201 RESID 4 (E): H 7.797 7.797 7.925 -0.128 RESID 5 (I): HA 3.253 3.253 3.916 -0.662 RESID 5 (I): H 7.866 7.866 7.972 -0.106 RESID 6 (F): HA 3.756 3.756 4.154 -0.398 RESID 6 (F): H 8.612 8.612 8.378 0.234 RESID 7 (K): HA 4.415 4.415 4.629 -0.214 RESID 7 (K): H 7.826 7.826 7.401 0.425 RESID 8 (A): HA 4.884 4.884 4.777 0.107 RESID 8 (A): H 8.322 8.322 8.656 -0.334 RESID 9 (C): HA 4.884 4.884 4.748 0.136 RESID 9 (C): H 8.395 8.395 8.229 0.166 RESID 10 (N): HA 5.188 5.188 4.949 0.239 RESID 10 (N): H 9.134 9.134 8.523 0.611 RESID 11 (P): HA 3.949 3.949 4.424 -0.475 RESID 12 (S): HA 4.514 4.514 4.403 0.111 RESID 12 (S): H 7.818 7.818 8.111 -0.293 RESID 13 (N): HA 4.672 4.672 4.659 0.013 RESID 13 (N): H 7.672 7.672 7.875 -0.203 RESID 14 (D): HA 4.135 4.135 4.244 -0.109 RESID 14 (D): H 8.661 8.661 8.332 0.329 RESID 15 (Q): HA 4.652 4.652 4.272 0.380 RESID 15 (Q): H 8.070 8.070 7.932 0.138 RESID 16 (C): HA 4.953 4.953 4.227 0.726 RESID 16 (C): H 9.307 9.307 8.025 1.282 RESID 17 (C): HA 4.924 4.924 4.351 0.573 RESID 17 (C): H 9.412 9.412 8.474 0.938 RESID 18 (K): HA 4.266 4.266 4.186 0.080 RESID 18 (K): H 8.983 8.983 8.648 0.335 RESID 19 (S): HA 4.266 4.266 4.332 -0.066 RESID 20 (S): HA 4.696 4.696 4.543 0.153 RESID 20 (S): H 6.771 6.771 7.525 -0.754 RESID 21 (K): HA 3.089 3.089 4.294 -1.205 RESID 21 (K): H 8.759 8.759 8.504 0.255 RESID 22 (L): HA 5.240 5.240 4.816 0.424 RESID 22 (L): H 6.977 6.977 7.959 -0.982 RESID 23 (V): HA 4.374 4.374 4.616 -0.242 RESID 23 (V): H 9.177 9.177 8.750 0.427 RESID 24 (C): HA 4.583 4.583 4.752 -0.169 RESID 24 (C): H 9.644 9.644 8.690 0.954 RESID 25 (S): HA 4.285 4.285 4.162 0.123 RESID 26 (R): HA 3.880 3.880 4.398 -0.518 RESID 26 (R): H 8.020 8.020 8.169 -0.149 RESID 28 (T): HA 3.935 3.935 3.793 0.142 RESID 28 (T): H 7.593 7.593 7.964 -0.371 RESID 29 (R): HA 3.873 3.873 3.996 -0.123 RESID 29 (R): H 7.945 7.945 8.409 -0.464 RESID 30 (W): HA 5.656 5.656 5.085 0.571 RESID 30 (W): H 7.102 7.102 7.049 0.053 RESID 31 (C): HA 4.947 4.947 4.324 0.623 RESID 31 (C): H 8.562 8.562 8.451 0.111 RESID 32 (K): HA 4.830 4.830 4.529 0.301 RESID 32 (K): H 9.588 9.588 8.497 1.091 RESID 33 (Y): HA 4.717 4.717 4.619 0.098 RESID 33 (Y): H 8.243 8.243 7.805 0.438 RESID 34 (Q): HA 4.263 4.263 4.343 -0.080 RESID 34 (Q): H 8.759 8.759 8.744 0.015 N HA C CA CB H RESID 3 (L): ----- -0.003 ----- ----- ----- 0.318 RESID 4 (E): ----- -0.201 ----- ----- ----- -0.128 RESID 5 (I): ----- -0.662 ----- ----- ----- -0.106 RESID 6 (F): ----- -0.398 ----- ----- ----- 0.234 RESID 7 (K): ----- -0.214 ----- ----- ----- 0.425 RESID 8 (A): ----- 0.107 ----- ----- ----- -0.334 RESID 9 (C): ----- 0.136 ----- ----- ----- 0.166 RESID 10 (N): ----- 0.239 ----- ----- ----- 0.611 RESID 11 (P): ----- -0.475 ----- ----- ----- ----- RESID 12 (S): ----- 0.111 ----- ----- ----- -0.293 RESID 13 (N): ----- 0.013 ----- ----- ----- -0.203 RESID 14 (D): ----- -0.109 ----- ----- ----- 0.329 RESID 15 (Q): ----- 0.380 ----- ----- ----- 0.138 RESID 16 (C): ----- 0.726 ----- ----- ----- 1.282 RESID 17 (C): ----- 0.573 ----- ----- ----- 0.938 RESID 18 (K): ----- 0.080 ----- ----- ----- 0.335 RESID 19 (S): ----- -0.066 ----- ----- ----- ----- RESID 20 (S): ----- 0.153 ----- ----- ----- -0.754 RESID 21 (K): ----- -1.205 ----- ----- ----- 0.255 RESID 22 (L): ----- 0.424 ----- ----- ----- -0.982 RESID 23 (V): ----- -0.242 ----- ----- ----- 0.427 RESID 24 (C): ----- -0.169 ----- ----- ----- 0.954 RESID 25 (S): ----- 0.123 ----- ----- ----- ----- RESID 26 (R): ----- -0.518 ----- ----- ----- -0.149 RESID 28 (T): ----- 0.142 ----- ----- ----- -0.371 RESID 29 (R): ----- -0.123 ----- ----- ----- -0.464 RESID 30 (W): ----- 0.571 ----- ----- ----- 0.053 RESID 31 (C): ----- 0.623 ----- ----- ----- 0.111 RESID 32 (K): ----- 0.301 ----- ----- ----- 1.091 RESID 33 (Y): ----- 0.098 ----- ----- ----- 0.438 RESID 34 (Q): ----- -0.080 ----- ----- ----- 0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 32 Average Difference: -0.018 +/- 0.400 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: 0.538 ppm Count: 29 Average Difference: -0.135 +/- 0.530 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.781 0.247 RESID 2 (C): H 8.139 8.139 7.971 0.168 RESID 3 (L): HA 4.436 4.436 4.436 0.000 RESID 3 (L): H 8.707 8.707 8.381 0.326 RESID 4 (E): HA 4.144 4.144 4.347 -0.203 RESID 4 (E): H 7.797 7.797 7.933 -0.136 RESID 5 (I): HA 3.253 3.253 3.824 -0.571 RESID 5 (I): H 7.866 7.866 7.969 -0.103 RESID 6 (F): HA 3.756 3.756 4.155 -0.399 RESID 6 (F): H 8.612 8.612 8.291 0.321 RESID 7 (K): HA 4.415 4.415 4.627 -0.212 RESID 7 (K): H 7.826 7.826 7.417 0.409 RESID 8 (A): HA 4.884 4.884 4.801 0.083 RESID 8 (A): H 8.322 8.322 8.693 -0.371 RESID 9 (C): HA 4.884 4.884 4.732 0.152 RESID 9 (C): H 8.395 8.395 8.138 0.257 RESID 10 (N): HA 5.188 5.188 4.844 0.344 RESID 10 (N): H 9.134 9.134 8.699 0.435 RESID 11 (P): HA 3.949 3.949 4.492 -0.543 RESID 12 (S): HA 4.514 4.514 4.347 0.167 RESID 12 (S): H 7.818 7.818 8.381 -0.563 RESID 13 (N): HA 4.672 4.672 4.862 -0.190 RESID 13 (N): H 7.672 7.672 7.565 0.107 RESID 14 (D): HA 4.135 4.135 4.180 -0.045 RESID 14 (D): H 8.661 8.661 8.411 0.250 RESID 15 (Q): HA 4.652 4.652 4.324 0.328 RESID 15 (Q): H 8.070 8.070 7.926 0.144 RESID 16 (C): HA 4.953 4.953 4.192 0.761 RESID 16 (C): H 9.307 9.307 8.278 1.029 RESID 17 (C): HA 4.924 4.924 4.341 0.583 RESID 17 (C): H 9.412 9.412 8.414 0.998 RESID 18 (K): HA 4.266 4.266 4.255 0.011 RESID 18 (K): H 8.983 8.983 8.687 0.296 RESID 19 (S): HA 4.266 4.266 4.303 -0.037 RESID 20 (S): HA 4.696 4.696 4.541 0.155 RESID 20 (S): H 6.771 6.771 7.456 -0.685 RESID 21 (K): HA 3.089 3.089 4.276 -1.187 RESID 21 (K): H 8.759 8.759 8.534 0.225 RESID 22 (L): HA 5.240 5.240 4.762 0.478 RESID 22 (L): H 6.977 6.977 8.119 -1.142 RESID 23 (V): HA 4.374 4.374 4.622 -0.248 RESID 23 (V): H 9.177 9.177 8.744 0.433 RESID 24 (C): HA 4.583 4.583 4.836 -0.253 RESID 24 (C): H 9.644 9.644 8.719 0.925 RESID 25 (S): HA 4.285 4.285 4.164 0.121 RESID 26 (R): HA 3.880 3.880 4.369 -0.489 RESID 26 (R): H 8.020 8.020 8.133 -0.113 RESID 28 (T): HA 3.935 3.935 3.784 0.151 RESID 28 (T): H 7.593 7.593 7.943 -0.350 RESID 29 (R): HA 3.873 3.873 3.992 -0.119 RESID 29 (R): H 7.945 7.945 8.427 -0.482 RESID 30 (W): HA 5.656 5.656 5.083 0.573 RESID 30 (W): H 7.102 7.102 7.051 0.051 RESID 31 (C): HA 4.947 4.947 4.330 0.617 RESID 31 (C): H 8.562 8.562 8.448 0.114 RESID 32 (K): HA 4.830 4.830 4.515 0.315 RESID 32 (K): H 9.588 9.588 8.499 1.089 RESID 33 (Y): HA 4.717 4.717 4.617 0.100 RESID 33 (Y): H 8.243 8.243 7.822 0.421 RESID 34 (Q): HA 4.263 4.263 4.248 0.015 RESID 34 (Q): H 8.759 8.759 8.634 0.125 N HA C CA CB H RESID 3 (L): ----- 0.000 ----- ----- ----- 0.326 RESID 4 (E): ----- -0.203 ----- ----- ----- -0.136 RESID 5 (I): ----- -0.571 ----- ----- ----- -0.103 RESID 6 (F): ----- -0.399 ----- ----- ----- 0.321 RESID 7 (K): ----- -0.212 ----- ----- ----- 0.409 RESID 8 (A): ----- 0.083 ----- ----- ----- -0.371 RESID 9 (C): ----- 0.152 ----- ----- ----- 0.257 RESID 10 (N): ----- 0.344 ----- ----- ----- 0.435 RESID 11 (P): ----- -0.543 ----- ----- ----- ----- RESID 12 (S): ----- 0.167 ----- ----- ----- -0.563 RESID 13 (N): ----- -0.190 ----- ----- ----- 0.107 RESID 14 (D): ----- -0.045 ----- ----- ----- 0.250 RESID 15 (Q): ----- 0.328 ----- ----- ----- 0.144 RESID 16 (C): ----- 0.761 ----- ----- ----- 1.029 RESID 17 (C): ----- 0.583 ----- ----- ----- 0.998 RESID 18 (K): ----- 0.011 ----- ----- ----- 0.296 RESID 19 (S): ----- -0.037 ----- ----- ----- ----- RESID 20 (S): ----- 0.155 ----- ----- ----- -0.685 RESID 21 (K): ----- -1.187 ----- ----- ----- 0.225 RESID 22 (L): ----- 0.478 ----- ----- ----- -1.142 RESID 23 (V): ----- -0.248 ----- ----- ----- 0.433 RESID 24 (C): ----- -0.253 ----- ----- ----- 0.925 RESID 25 (S): ----- 0.121 ----- ----- ----- ----- RESID 26 (R): ----- -0.489 ----- ----- ----- -0.113 RESID 28 (T): ----- 0.151 ----- ----- ----- -0.350 RESID 29 (R): ----- -0.119 ----- ----- ----- -0.482 RESID 30 (W): ----- 0.573 ----- ----- ----- 0.051 RESID 31 (C): ----- 0.617 ----- ----- ----- 0.114 RESID 32 (K): ----- 0.315 ----- ----- ----- 1.089 RESID 33 (Y): ----- 0.100 ----- ----- ----- 0.421 RESID 34 (Q): ----- 0.015 ----- ----- ----- 0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 32 Average Difference: -0.022 +/- 0.404 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: 0.526 ppm Count: 29 Average Difference: -0.144 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.806 0.222 RESID 2 (C): H 8.139 8.139 8.144 -0.005 RESID 3 (L): HA 4.436 4.436 4.476 -0.040 RESID 3 (L): H 8.707 8.707 8.408 0.299 RESID 4 (E): HA 4.144 4.144 4.345 -0.201 RESID 4 (E): H 7.797 7.797 7.917 -0.120 RESID 5 (I): HA 3.253 3.253 3.843 -0.590 RESID 5 (I): H 7.866 7.866 8.008 -0.142 RESID 6 (F): HA 3.756 3.756 4.239 -0.483 RESID 6 (F): H 8.612 8.612 8.170 0.442 RESID 7 (K): HA 4.415 4.415 4.633 -0.218 RESID 7 (K): H 7.826 7.826 7.409 0.417 RESID 8 (A): HA 4.884 4.884 4.843 0.041 RESID 8 (A): H 8.322 8.322 8.658 -0.336 RESID 9 (C): HA 4.884 4.884 4.756 0.128 RESID 9 (C): H 8.395 8.395 8.242 0.153 RESID 10 (N): HA 5.188 5.188 4.934 0.254 RESID 10 (N): H 9.134 9.134 8.540 0.594 RESID 11 (P): HA 3.949 3.949 4.466 -0.517 RESID 12 (S): HA 4.514 4.514 4.410 0.104 RESID 12 (S): H 7.818 7.818 8.068 -0.250 RESID 13 (N): HA 4.672 4.672 4.705 -0.033 RESID 13 (N): H 7.672 7.672 7.834 -0.162 RESID 14 (D): HA 4.135 4.135 4.312 -0.177 RESID 14 (D): H 8.661 8.661 8.376 0.285 RESID 15 (Q): HA 4.652 4.652 4.269 0.383 RESID 15 (Q): H 8.070 8.070 7.994 0.076 RESID 16 (C): HA 4.953 4.953 4.199 0.754 RESID 16 (C): H 9.307 9.307 8.158 1.149 RESID 17 (C): HA 4.924 4.924 4.357 0.567 RESID 17 (C): H 9.412 9.412 8.573 0.839 RESID 18 (K): HA 4.266 4.266 4.201 0.065 RESID 18 (K): H 8.983 8.983 8.738 0.245 RESID 19 (S): HA 4.266 4.266 4.313 -0.047 RESID 20 (S): HA 4.696 4.696 4.538 0.158 RESID 20 (S): H 6.771 6.771 7.389 -0.618 RESID 21 (K): HA 3.089 3.089 4.267 -1.178 RESID 21 (K): H 8.759 8.759 8.439 0.320 RESID 22 (L): HA 5.240 5.240 4.788 0.452 RESID 22 (L): H 6.977 6.977 7.915 -0.938 RESID 23 (V): HA 4.374 4.374 4.399 -0.025 RESID 23 (V): H 9.177 9.177 8.732 0.445 RESID 24 (C): HA 4.583 4.583 4.864 -0.281 RESID 24 (C): H 9.644 9.644 9.221 0.423 RESID 25 (S): HA 4.285 4.285 4.516 -0.231 RESID 26 (R): HA 3.880 3.880 4.437 -0.557 RESID 26 (R): H 8.020 8.020 8.416 -0.396 RESID 28 (T): HA 3.935 3.935 3.785 0.150 RESID 28 (T): H 7.593 7.593 7.955 -0.362 RESID 29 (R): HA 3.873 3.873 3.998 -0.125 RESID 29 (R): H 7.945 7.945 8.339 -0.394 RESID 30 (W): HA 5.656 5.656 5.110 0.546 RESID 30 (W): H 7.102 7.102 6.985 0.117 RESID 31 (C): HA 4.947 4.947 4.317 0.630 RESID 31 (C): H 8.562 8.562 8.554 0.008 RESID 32 (K): HA 4.830 4.830 4.519 0.311 RESID 32 (K): H 9.588 9.588 8.505 1.083 RESID 33 (Y): HA 4.717 4.717 4.621 0.096 RESID 33 (Y): H 8.243 8.243 7.889 0.354 RESID 34 (Q): HA 4.263 4.263 4.212 0.051 RESID 34 (Q): H 8.759 8.759 8.671 0.088 N HA C CA CB H RESID 3 (L): ----- -0.040 ----- ----- ----- 0.299 RESID 4 (E): ----- -0.201 ----- ----- ----- -0.120 RESID 5 (I): ----- -0.590 ----- ----- ----- -0.142 RESID 6 (F): ----- -0.483 ----- ----- ----- 0.442 RESID 7 (K): ----- -0.218 ----- ----- ----- 0.417 RESID 8 (A): ----- 0.041 ----- ----- ----- -0.336 RESID 9 (C): ----- 0.128 ----- ----- ----- 0.153 RESID 10 (N): ----- 0.254 ----- ----- ----- 0.594 RESID 11 (P): ----- -0.517 ----- ----- ----- ----- RESID 12 (S): ----- 0.104 ----- ----- ----- -0.250 RESID 13 (N): ----- -0.033 ----- ----- ----- -0.162 RESID 14 (D): ----- -0.177 ----- ----- ----- 0.285 RESID 15 (Q): ----- 0.383 ----- ----- ----- 0.076 RESID 16 (C): ----- 0.754 ----- ----- ----- 1.149 RESID 17 (C): ----- 0.567 ----- ----- ----- 0.839 RESID 18 (K): ----- 0.065 ----- ----- ----- 0.245 RESID 19 (S): ----- -0.047 ----- ----- ----- ----- RESID 20 (S): ----- 0.158 ----- ----- ----- -0.618 RESID 21 (K): ----- -1.178 ----- ----- ----- 0.320 RESID 22 (L): ----- 0.452 ----- ----- ----- -0.938 RESID 23 (V): ----- -0.025 ----- ----- ----- 0.445 RESID 24 (C): ----- -0.281 ----- ----- ----- 0.423 RESID 25 (S): ----- -0.231 ----- ----- ----- ----- RESID 26 (R): ----- -0.557 ----- ----- ----- -0.396 RESID 28 (T): ----- 0.150 ----- ----- ----- -0.362 RESID 29 (R): ----- -0.125 ----- ----- ----- -0.394 RESID 30 (W): ----- 0.546 ----- ----- ----- 0.117 RESID 31 (C): ----- 0.630 ----- ----- ----- 0.008 RESID 32 (K): ----- 0.311 ----- ----- ----- 1.083 RESID 33 (Y): ----- 0.096 ----- ----- ----- 0.354 RESID 34 (Q): ----- 0.051 ----- ----- ----- 0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 32 Average Difference: -0.006 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 29 Average Difference: -0.125 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.880 0.148 RESID 2 (C): H 8.139 8.139 8.535 -0.396 RESID 3 (L): HA 4.436 4.436 4.445 -0.009 RESID 3 (L): H 8.707 8.707 8.501 0.206 RESID 4 (E): HA 4.144 4.144 4.351 -0.207 RESID 4 (E): H 7.797 7.797 7.941 -0.144 RESID 5 (I): HA 3.253 3.253 3.825 -0.572 RESID 5 (I): H 7.866 7.866 7.985 -0.119 RESID 6 (F): HA 3.756 3.756 4.161 -0.405 RESID 6 (F): H 8.612 8.612 8.311 0.301 RESID 7 (K): HA 4.415 4.415 4.627 -0.212 RESID 7 (K): H 7.826 7.826 7.414 0.412 RESID 8 (A): HA 4.884 4.884 4.785 0.099 RESID 8 (A): H 8.322 8.322 8.688 -0.366 RESID 9 (C): HA 4.884 4.884 4.739 0.145 RESID 9 (C): H 8.395 8.395 8.167 0.228 RESID 10 (N): HA 5.188 5.188 4.852 0.336 RESID 10 (N): H 9.134 9.134 8.578 0.556 RESID 11 (P): HA 3.949 3.949 4.681 -0.732 RESID 12 (S): HA 4.514 4.514 4.296 0.218 RESID 12 (S): H 7.818 7.818 7.943 -0.125 RESID 13 (N): HA 4.672 4.672 4.751 -0.079 RESID 13 (N): H 7.672 7.672 8.196 -0.524 RESID 14 (D): HA 4.135 4.135 4.358 -0.223 RESID 14 (D): H 8.661 8.661 8.710 -0.049 RESID 15 (Q): HA 4.652 4.652 4.218 0.434 RESID 15 (Q): H 8.070 8.070 7.797 0.273 RESID 16 (C): HA 4.953 4.953 4.234 0.719 RESID 16 (C): H 9.307 9.307 8.221 1.086 RESID 17 (C): HA 4.924 4.924 4.357 0.567 RESID 17 (C): H 9.412 9.412 8.421 0.991 RESID 18 (K): HA 4.266 4.266 4.198 0.068 RESID 18 (K): H 8.983 8.983 8.579 0.404 RESID 19 (S): HA 4.266 4.266 4.314 -0.048 RESID 20 (S): HA 4.696 4.696 4.496 0.200 RESID 20 (S): H 6.771 6.771 7.415 -0.644 RESID 21 (K): HA 3.089 3.089 4.276 -1.187 RESID 21 (K): H 8.759 8.759 8.610 0.149 RESID 22 (L): HA 5.240 5.240 4.743 0.497 RESID 22 (L): H 6.977 6.977 7.998 -1.021 RESID 23 (V): HA 4.374 4.374 4.591 -0.217 RESID 23 (V): H 9.177 9.177 8.715 0.462 RESID 24 (C): HA 4.583 4.583 4.718 -0.135 RESID 24 (C): H 9.644 9.644 8.677 0.967 RESID 25 (S): HA 4.285 4.285 4.111 0.174 RESID 26 (R): HA 3.880 3.880 4.361 -0.481 RESID 26 (R): H 8.020 8.020 8.257 -0.237 RESID 28 (T): HA 3.935 3.935 3.816 0.119 RESID 28 (T): H 7.593 7.593 7.950 -0.357 RESID 29 (R): HA 3.873 3.873 3.996 -0.123 RESID 29 (R): H 7.945 7.945 8.423 -0.478 RESID 30 (W): HA 5.656 5.656 5.071 0.585 RESID 30 (W): H 7.102 7.102 7.086 0.016 RESID 31 (C): HA 4.947 4.947 4.389 0.558 RESID 31 (C): H 8.562 8.562 8.684 -0.122 RESID 32 (K): HA 4.830 4.830 4.515 0.315 RESID 32 (K): H 9.588 9.588 8.494 1.094 RESID 33 (Y): HA 4.717 4.717 4.698 0.019 RESID 33 (Y): H 8.243 8.243 7.946 0.297 RESID 34 (Q): HA 4.263 4.263 4.440 -0.177 RESID 34 (Q): H 8.759 8.759 8.853 -0.094 N HA C CA CB H RESID 3 (L): ----- -0.009 ----- ----- ----- 0.206 RESID 4 (E): ----- -0.207 ----- ----- ----- -0.144 RESID 5 (I): ----- -0.572 ----- ----- ----- -0.119 RESID 6 (F): ----- -0.405 ----- ----- ----- 0.301 RESID 7 (K): ----- -0.212 ----- ----- ----- 0.412 RESID 8 (A): ----- 0.099 ----- ----- ----- -0.366 RESID 9 (C): ----- 0.145 ----- ----- ----- 0.228 RESID 10 (N): ----- 0.336 ----- ----- ----- 0.556 RESID 11 (P): ----- -0.732 ----- ----- ----- ----- RESID 12 (S): ----- 0.218 ----- ----- ----- -0.125 RESID 13 (N): ----- -0.079 ----- ----- ----- -0.524 RESID 14 (D): ----- -0.223 ----- ----- ----- -0.049 RESID 15 (Q): ----- 0.434 ----- ----- ----- 0.273 RESID 16 (C): ----- 0.719 ----- ----- ----- 1.086 RESID 17 (C): ----- 0.567 ----- ----- ----- 0.991 RESID 18 (K): ----- 0.068 ----- ----- ----- 0.404 RESID 19 (S): ----- -0.048 ----- ----- ----- ----- RESID 20 (S): ----- 0.200 ----- ----- ----- -0.644 RESID 21 (K): ----- -1.187 ----- ----- ----- 0.149 RESID 22 (L): ----- 0.497 ----- ----- ----- -1.021 RESID 23 (V): ----- -0.217 ----- ----- ----- 0.462 RESID 24 (C): ----- -0.135 ----- ----- ----- 0.967 RESID 25 (S): ----- 0.174 ----- ----- ----- ----- RESID 26 (R): ----- -0.481 ----- ----- ----- -0.237 RESID 28 (T): ----- 0.119 ----- ----- ----- -0.357 RESID 29 (R): ----- -0.123 ----- ----- ----- -0.478 RESID 30 (W): ----- 0.585 ----- ----- ----- 0.016 RESID 31 (C): ----- 0.558 ----- ----- ----- -0.122 RESID 32 (K): ----- 0.315 ----- ----- ----- 1.094 RESID 33 (Y): ----- 0.019 ----- ----- ----- 0.297 RESID 34 (Q): ----- -0.177 ----- ----- ----- -0.094 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: 32 Average Difference: -0.012 +/- 0.411 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: 0.526 ppm Count: 29 Average Difference: -0.095 +/- 0.527 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.832 0.196 RESID 2 (C): H 8.139 8.139 8.465 -0.326 RESID 3 (L): HA 4.436 4.436 4.443 -0.007 RESID 3 (L): H 8.707 8.707 8.392 0.315 RESID 4 (E): HA 4.144 4.144 4.368 -0.224 RESID 4 (E): H 7.797 7.797 7.966 -0.169 RESID 5 (I): HA 3.253 3.253 3.822 -0.569 RESID 5 (I): H 7.866 7.866 8.020 -0.154 RESID 6 (F): HA 3.756 3.756 4.190 -0.434 RESID 6 (F): H 8.612 8.612 8.295 0.317 RESID 7 (K): HA 4.415 4.415 4.628 -0.213 RESID 7 (K): H 7.826 7.826 7.421 0.405 RESID 8 (A): HA 4.884 4.884 4.806 0.078 RESID 8 (A): H 8.322 8.322 8.657 -0.335 RESID 9 (C): HA 4.884 4.884 4.742 0.142 RESID 9 (C): H 8.395 8.395 8.212 0.183 RESID 10 (N): HA 5.188 5.188 4.906 0.282 RESID 10 (N): H 9.134 9.134 8.569 0.565 RESID 11 (P): HA 3.949 3.949 4.516 -0.567 RESID 12 (S): HA 4.514 4.514 4.446 0.068 RESID 12 (S): H 7.818 7.818 8.090 -0.272 RESID 13 (N): HA 4.672 4.672 4.682 -0.010 RESID 13 (N): H 7.672 7.672 7.893 -0.221 RESID 14 (D): HA 4.135 4.135 4.327 -0.192 RESID 14 (D): H 8.661 8.661 8.334 0.327 RESID 15 (Q): HA 4.652 4.652 4.276 0.376 RESID 15 (Q): H 8.070 8.070 7.991 0.079 RESID 16 (C): HA 4.953 4.953 4.181 0.772 RESID 16 (C): H 9.307 9.307 8.160 1.147 RESID 17 (C): HA 4.924 4.924 4.344 0.580 RESID 17 (C): H 9.412 9.412 8.434 0.978 RESID 18 (K): HA 4.266 4.266 4.204 0.062 RESID 18 (K): H 8.983 8.983 8.681 0.302 RESID 19 (S): HA 4.266 4.266 4.286 -0.020 RESID 20 (S): HA 4.696 4.696 4.610 0.086 RESID 20 (S): H 6.771 6.771 7.552 -0.781 RESID 21 (K): HA 3.089 3.089 4.303 -1.214 RESID 21 (K): H 8.759 8.759 8.557 0.202 RESID 22 (L): HA 5.240 5.240 4.739 0.501 RESID 22 (L): H 6.977 6.977 8.017 -1.040 RESID 23 (V): HA 4.374 4.374 4.387 -0.013 RESID 23 (V): H 9.177 9.177 8.727 0.450 RESID 24 (C): HA 4.583 4.583 4.940 -0.357 RESID 24 (C): H 9.644 9.644 9.171 0.473 RESID 25 (S): HA 4.285 4.285 4.424 -0.139 RESID 26 (R): HA 3.880 3.880 4.415 -0.535 RESID 26 (R): H 8.020 8.020 8.283 -0.263 RESID 28 (T): HA 3.935 3.935 3.794 0.141 RESID 28 (T): H 7.593 7.593 7.950 -0.357 RESID 29 (R): HA 3.873 3.873 3.994 -0.121 RESID 29 (R): H 7.945 7.945 8.407 -0.462 RESID 30 (W): HA 5.656 5.656 5.096 0.560 RESID 30 (W): H 7.102 7.102 7.041 0.061 RESID 31 (C): HA 4.947 4.947 4.320 0.627 RESID 31 (C): H 8.562 8.562 8.459 0.103 RESID 32 (K): HA 4.830 4.830 4.530 0.300 RESID 32 (K): H 9.588 9.588 8.495 1.093 RESID 33 (Y): HA 4.717 4.717 4.584 0.133 RESID 33 (Y): H 8.243 8.243 7.876 0.367 RESID 34 (Q): HA 4.263 4.263 4.244 0.019 RESID 34 (Q): H 8.759 8.759 8.762 -0.003 N HA C CA CB H RESID 3 (L): ----- -0.007 ----- ----- ----- 0.315 RESID 4 (E): ----- -0.224 ----- ----- ----- -0.169 RESID 5 (I): ----- -0.569 ----- ----- ----- -0.154 RESID 6 (F): ----- -0.434 ----- ----- ----- 0.317 RESID 7 (K): ----- -0.213 ----- ----- ----- 0.405 RESID 8 (A): ----- 0.078 ----- ----- ----- -0.335 RESID 9 (C): ----- 0.142 ----- ----- ----- 0.183 RESID 10 (N): ----- 0.282 ----- ----- ----- 0.565 RESID 11 (P): ----- -0.567 ----- ----- ----- ----- RESID 12 (S): ----- 0.068 ----- ----- ----- -0.272 RESID 13 (N): ----- -0.010 ----- ----- ----- -0.221 RESID 14 (D): ----- -0.192 ----- ----- ----- 0.327 RESID 15 (Q): ----- 0.376 ----- ----- ----- 0.079 RESID 16 (C): ----- 0.772 ----- ----- ----- 1.147 RESID 17 (C): ----- 0.580 ----- ----- ----- 0.978 RESID 18 (K): ----- 0.062 ----- ----- ----- 0.302 RESID 19 (S): ----- -0.020 ----- ----- ----- ----- RESID 20 (S): ----- 0.086 ----- ----- ----- -0.781 RESID 21 (K): ----- -1.214 ----- ----- ----- 0.202 RESID 22 (L): ----- 0.501 ----- ----- ----- -1.040 RESID 23 (V): ----- -0.013 ----- ----- ----- 0.450 RESID 24 (C): ----- -0.357 ----- ----- ----- 0.473 RESID 25 (S): ----- -0.139 ----- ----- ----- ----- RESID 26 (R): ----- -0.535 ----- ----- ----- -0.263 RESID 28 (T): ----- 0.141 ----- ----- ----- -0.357 RESID 29 (R): ----- -0.121 ----- ----- ----- -0.462 RESID 30 (W): ----- 0.560 ----- ----- ----- 0.061 RESID 31 (C): ----- 0.627 ----- ----- ----- 0.103 RESID 32 (K): ----- 0.300 ----- ----- ----- 1.093 RESID 33 (Y): ----- 0.133 ----- ----- ----- 0.367 RESID 34 (Q): ----- 0.019 ----- ----- ----- -0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 32 Average Difference: -0.010 +/- 0.410 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: 0.509 ppm Count: 29 Average Difference: -0.103 +/- 0.507 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.904 0.124 RESID 2 (C): H 8.139 8.139 7.845 0.294 RESID 3 (L): HA 4.436 4.436 4.451 -0.015 RESID 3 (L): H 8.707 8.707 8.415 0.292 RESID 4 (E): HA 4.144 4.144 4.348 -0.204 RESID 4 (E): H 7.797 7.797 7.941 -0.144 RESID 5 (I): HA 3.253 3.253 3.825 -0.572 RESID 5 (I): H 7.866 7.866 7.999 -0.133 RESID 6 (F): HA 3.756 3.756 4.208 -0.452 RESID 6 (F): H 8.612 8.612 8.319 0.293 RESID 7 (K): HA 4.415 4.415 4.632 -0.217 RESID 7 (K): H 7.826 7.826 7.420 0.406 RESID 8 (A): HA 4.884 4.884 4.879 0.005 RESID 8 (A): H 8.322 8.322 8.677 -0.355 RESID 9 (C): HA 4.884 4.884 4.752 0.132 RESID 9 (C): H 8.395 8.395 8.153 0.242 RESID 10 (N): HA 5.188 5.188 4.815 0.373 RESID 10 (N): H 9.134 9.134 8.522 0.612 RESID 11 (P): HA 3.949 3.949 4.651 -0.702 RESID 12 (S): HA 4.514 4.514 4.278 0.236 RESID 12 (S): H 7.818 7.818 8.055 -0.237 RESID 13 (N): HA 4.672 4.672 4.763 -0.091 RESID 13 (N): H 7.672 7.672 8.267 -0.595 RESID 14 (D): HA 4.135 4.135 4.347 -0.212 RESID 14 (D): H 8.661 8.661 8.947 -0.285 RESID 15 (Q): HA 4.652 4.652 4.220 0.432 RESID 15 (Q): H 8.070 8.070 7.815 0.255 RESID 16 (C): HA 4.953 4.953 4.234 0.719 RESID 16 (C): H 9.307 9.307 8.364 0.943 RESID 17 (C): HA 4.924 4.924 4.340 0.584 RESID 17 (C): H 9.412 9.412 8.390 1.022 RESID 18 (K): HA 4.266 4.266 4.322 -0.056 RESID 18 (K): H 8.983 8.983 8.695 0.288 RESID 19 (S): HA 4.266 4.266 4.551 -0.285 RESID 20 (S): HA 4.696 4.696 4.508 0.188 RESID 20 (S): H 6.771 6.771 7.483 -0.712 RESID 21 (K): HA 3.089 3.089 4.249 -1.160 RESID 21 (K): H 8.759 8.759 8.537 0.222 RESID 22 (L): HA 5.240 5.240 4.921 0.319 RESID 22 (L): H 6.977 6.977 7.862 -0.885 RESID 23 (V): HA 4.374 4.374 4.398 -0.024 RESID 23 (V): H 9.177 9.177 8.656 0.521 RESID 24 (C): HA 4.583 4.583 4.818 -0.235 RESID 24 (C): H 9.644 9.644 8.830 0.814 RESID 25 (S): HA 4.285 4.285 4.101 0.184 RESID 26 (R): HA 3.880 3.880 4.385 -0.505 RESID 26 (R): H 8.020 8.020 8.038 -0.018 RESID 28 (T): HA 3.935 3.935 3.779 0.156 RESID 28 (T): H 7.593 7.593 7.954 -0.361 RESID 29 (R): HA 3.873 3.873 3.992 -0.119 RESID 29 (R): H 7.945 7.945 8.371 -0.426 RESID 30 (W): HA 5.656 5.656 5.110 0.546 RESID 30 (W): H 7.102 7.102 6.997 0.105 RESID 31 (C): HA 4.947 4.947 4.356 0.591 RESID 31 (C): H 8.562 8.562 8.450 0.112 RESID 32 (K): HA 4.830 4.830 4.548 0.282 RESID 32 (K): H 9.588 9.588 8.507 1.081 RESID 33 (Y): HA 4.717 4.717 4.915 -0.198 RESID 33 (Y): H 8.243 8.243 7.852 0.391 RESID 34 (Q): HA 4.263 4.263 4.139 0.124 RESID 34 (Q): H 8.759 8.759 8.718 0.041 N HA C CA CB H RESID 3 (L): ----- -0.015 ----- ----- ----- 0.292 RESID 4 (E): ----- -0.204 ----- ----- ----- -0.144 RESID 5 (I): ----- -0.572 ----- ----- ----- -0.133 RESID 6 (F): ----- -0.452 ----- ----- ----- 0.293 RESID 7 (K): ----- -0.217 ----- ----- ----- 0.406 RESID 8 (A): ----- 0.005 ----- ----- ----- -0.355 RESID 9 (C): ----- 0.132 ----- ----- ----- 0.242 RESID 10 (N): ----- 0.373 ----- ----- ----- 0.612 RESID 11 (P): ----- -0.702 ----- ----- ----- ----- RESID 12 (S): ----- 0.236 ----- ----- ----- -0.237 RESID 13 (N): ----- -0.091 ----- ----- ----- -0.595 RESID 14 (D): ----- -0.212 ----- ----- ----- -0.285 RESID 15 (Q): ----- 0.432 ----- ----- ----- 0.255 RESID 16 (C): ----- 0.719 ----- ----- ----- 0.943 RESID 17 (C): ----- 0.584 ----- ----- ----- 1.022 RESID 18 (K): ----- -0.056 ----- ----- ----- 0.288 RESID 19 (S): ----- -0.285 ----- ----- ----- ----- RESID 20 (S): ----- 0.188 ----- ----- ----- -0.712 RESID 21 (K): ----- -1.160 ----- ----- ----- 0.222 RESID 22 (L): ----- 0.319 ----- ----- ----- -0.885 RESID 23 (V): ----- -0.024 ----- ----- ----- 0.521 RESID 24 (C): ----- -0.235 ----- ----- ----- 0.814 RESID 25 (S): ----- 0.184 ----- ----- ----- ----- RESID 26 (R): ----- -0.505 ----- ----- ----- -0.018 RESID 28 (T): ----- 0.156 ----- ----- ----- -0.361 RESID 29 (R): ----- -0.119 ----- ----- ----- -0.426 RESID 30 (W): ----- 0.546 ----- ----- ----- 0.105 RESID 31 (C): ----- 0.591 ----- ----- ----- 0.112 RESID 32 (K): ----- 0.282 ----- ----- ----- 1.081 RESID 33 (Y): ----- -0.198 ----- ----- ----- 0.391 RESID 34 (Q): ----- 0.124 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 32 Average Difference: 0.002 +/- 0.408 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: 0.509 ppm Count: 29 Average Difference: -0.130 +/- 0.501 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.748 0.280 RESID 2 (C): H 8.139 8.139 7.928 0.211 RESID 3 (L): HA 4.436 4.436 4.445 -0.009 RESID 3 (L): H 8.707 8.707 8.410 0.297 RESID 4 (E): HA 4.144 4.144 4.338 -0.194 RESID 4 (E): H 7.797 7.797 7.947 -0.150 RESID 5 (I): HA 3.253 3.253 3.837 -0.584 RESID 5 (I): H 7.866 7.866 7.988 -0.122 RESID 6 (F): HA 3.756 3.756 4.222 -0.466 RESID 6 (F): H 8.612 8.612 8.279 0.333 RESID 7 (K): HA 4.415 4.415 4.640 -0.225 RESID 7 (K): H 7.826 7.826 7.435 0.391 RESID 8 (A): HA 4.884 4.884 4.871 0.013 RESID 8 (A): H 8.322 8.322 8.567 -0.245 RESID 9 (C): HA 4.884 4.884 4.705 0.179 RESID 9 (C): H 8.395 8.395 8.181 0.214 RESID 10 (N): HA 5.188 5.188 4.904 0.284 RESID 10 (N): H 9.134 9.134 8.614 0.520 RESID 11 (P): HA 3.949 3.949 4.722 -0.773 RESID 12 (S): HA 4.514 4.514 4.200 0.314 RESID 12 (S): H 7.818 7.818 8.096 -0.278 RESID 13 (N): HA 4.672 4.672 4.679 -0.007 RESID 13 (N): H 7.672 7.672 8.064 -0.392 RESID 14 (D): HA 4.135 4.135 4.405 -0.270 RESID 14 (D): H 8.661 8.661 8.312 0.349 RESID 15 (Q): HA 4.652 4.652 4.247 0.405 RESID 15 (Q): H 8.070 8.070 7.953 0.117 RESID 16 (C): HA 4.953 4.953 4.198 0.755 RESID 16 (C): H 9.307 9.307 8.309 0.998 RESID 17 (C): HA 4.924 4.924 4.347 0.577 RESID 17 (C): H 9.412 9.412 8.487 0.925 RESID 18 (K): HA 4.266 4.266 4.247 0.019 RESID 18 (K): H 8.983 8.983 8.680 0.303 RESID 19 (S): HA 4.266 4.266 4.308 -0.042 RESID 20 (S): HA 4.696 4.696 4.502 0.194 RESID 20 (S): H 6.771 6.771 7.375 -0.604 RESID 21 (K): HA 3.089 3.089 4.260 -1.171 RESID 21 (K): H 8.759 8.759 8.542 0.217 RESID 22 (L): HA 5.240 5.240 4.915 0.325 RESID 22 (L): H 6.977 6.977 7.804 -0.827 RESID 23 (V): HA 4.374 4.374 4.597 -0.223 RESID 23 (V): H 9.177 9.177 8.754 0.423 RESID 24 (C): HA 4.583 4.583 4.670 -0.087 RESID 24 (C): H 9.644 9.644 8.658 0.986 RESID 25 (S): HA 4.285 4.285 4.192 0.093 RESID 26 (R): HA 3.880 3.880 4.341 -0.461 RESID 26 (R): H 8.020 8.020 8.136 -0.116 RESID 28 (T): HA 3.935 3.935 3.783 0.152 RESID 28 (T): H 7.593 7.593 7.951 -0.358 RESID 29 (R): HA 3.873 3.873 4.006 -0.133 RESID 29 (R): H 7.945 7.945 8.360 -0.415 RESID 30 (W): HA 5.656 5.656 5.284 0.372 RESID 30 (W): H 7.102 7.102 7.045 0.057 RESID 31 (C): HA 4.947 4.947 4.383 0.564 RESID 31 (C): H 8.562 8.562 8.783 -0.221 RESID 32 (K): HA 4.830 4.830 4.520 0.310 RESID 32 (K): H 9.588 9.588 8.491 1.097 RESID 33 (Y): HA 4.717 4.717 4.881 -0.164 RESID 33 (Y): H 8.243 8.243 7.985 0.258 RESID 34 (Q): HA 4.263 4.263 4.671 -0.408 RESID 34 (Q): H 8.759 8.759 8.723 0.036 N HA C CA CB H RESID 3 (L): ----- -0.009 ----- ----- ----- 0.297 RESID 4 (E): ----- -0.194 ----- ----- ----- -0.150 RESID 5 (I): ----- -0.584 ----- ----- ----- -0.122 RESID 6 (F): ----- -0.466 ----- ----- ----- 0.333 RESID 7 (K): ----- -0.225 ----- ----- ----- 0.391 RESID 8 (A): ----- 0.013 ----- ----- ----- -0.245 RESID 9 (C): ----- 0.179 ----- ----- ----- 0.214 RESID 10 (N): ----- 0.284 ----- ----- ----- 0.520 RESID 11 (P): ----- -0.773 ----- ----- ----- ----- RESID 12 (S): ----- 0.314 ----- ----- ----- -0.278 RESID 13 (N): ----- -0.007 ----- ----- ----- -0.392 RESID 14 (D): ----- -0.270 ----- ----- ----- 0.349 RESID 15 (Q): ----- 0.405 ----- ----- ----- 0.117 RESID 16 (C): ----- 0.755 ----- ----- ----- 0.998 RESID 17 (C): ----- 0.577 ----- ----- ----- 0.925 RESID 18 (K): ----- 0.019 ----- ----- ----- 0.303 RESID 19 (S): ----- -0.042 ----- ----- ----- ----- RESID 20 (S): ----- 0.194 ----- ----- ----- -0.604 RESID 21 (K): ----- -1.171 ----- ----- ----- 0.217 RESID 22 (L): ----- 0.325 ----- ----- ----- -0.827 RESID 23 (V): ----- -0.223 ----- ----- ----- 0.423 RESID 24 (C): ----- -0.087 ----- ----- ----- 0.986 RESID 25 (S): ----- 0.093 ----- ----- ----- ----- RESID 26 (R): ----- -0.461 ----- ----- ----- -0.116 RESID 28 (T): ----- 0.152 ----- ----- ----- -0.358 RESID 29 (R): ----- -0.133 ----- ----- ----- -0.415 RESID 30 (W): ----- 0.372 ----- ----- ----- 0.057 RESID 31 (C): ----- 0.564 ----- ----- ----- -0.221 RESID 32 (K): ----- 0.310 ----- ----- ----- 1.097 RESID 33 (Y): ----- -0.164 ----- ----- ----- 0.258 RESID 34 (Q): ----- -0.408 ----- ----- ----- 0.036 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: 32 Average Difference: 0.012 +/- 0.411 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: 0.491 ppm Count: 29 Average Difference: -0.138 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.765 0.263 RESID 2 (C): H 8.139 8.139 8.072 0.067 RESID 3 (L): HA 4.436 4.436 4.455 -0.019 RESID 3 (L): H 8.707 8.707 8.419 0.288 RESID 4 (E): HA 4.144 4.144 4.353 -0.209 RESID 4 (E): H 7.797 7.797 7.938 -0.141 RESID 5 (I): HA 3.253 3.253 3.826 -0.573 RESID 5 (I): H 7.866 7.866 7.990 -0.124 RESID 6 (F): HA 3.756 3.756 4.185 -0.429 RESID 6 (F): H 8.612 8.612 8.313 0.299 RESID 7 (K): HA 4.415 4.415 4.627 -0.212 RESID 7 (K): H 7.826 7.826 7.418 0.408 RESID 8 (A): HA 4.884 4.884 4.803 0.081 RESID 8 (A): H 8.322 8.322 8.682 -0.360 RESID 9 (C): HA 4.884 4.884 4.737 0.147 RESID 9 (C): H 8.395 8.395 8.229 0.166 RESID 10 (N): HA 5.188 5.188 4.921 0.267 RESID 10 (N): H 9.134 9.134 8.545 0.589 RESID 11 (P): HA 3.949 3.949 4.736 -0.787 RESID 12 (S): HA 4.514 4.514 4.420 0.094 RESID 12 (S): H 7.818 7.818 8.205 -0.387 RESID 13 (N): HA 4.672 4.672 4.687 -0.015 RESID 13 (N): H 7.672 7.672 8.004 -0.332 RESID 14 (D): HA 4.135 4.135 4.352 -0.217 RESID 14 (D): H 8.661 8.661 8.308 0.353 RESID 15 (Q): HA 4.652 4.652 4.205 0.447 RESID 15 (Q): H 8.070 8.070 7.958 0.112 RESID 16 (C): HA 4.953 4.953 4.197 0.756 RESID 16 (C): H 9.307 9.307 8.167 1.140 RESID 17 (C): HA 4.924 4.924 4.350 0.574 RESID 17 (C): H 9.412 9.412 8.469 0.943 RESID 18 (K): HA 4.266 4.266 4.197 0.069 RESID 18 (K): H 8.983 8.983 8.702 0.281 RESID 19 (S): HA 4.266 4.266 4.293 -0.027 RESID 20 (S): HA 4.696 4.696 4.623 0.073 RESID 20 (S): H 6.771 6.771 7.519 -0.748 RESID 21 (K): HA 3.089 3.089 4.300 -1.211 RESID 21 (K): H 8.759 8.759 8.724 0.035 RESID 22 (L): HA 5.240 5.240 4.522 0.718 RESID 22 (L): H 6.977 6.977 7.943 -0.966 RESID 23 (V): HA 4.374 4.374 4.576 -0.202 RESID 23 (V): H 9.177 9.177 8.707 0.470 RESID 24 (C): HA 4.583 4.583 4.751 -0.168 RESID 24 (C): H 9.644 9.644 8.682 0.962 RESID 25 (S): HA 4.285 4.285 4.225 0.060 RESID 26 (R): HA 3.880 3.880 4.371 -0.491 RESID 26 (R): H 8.020 8.020 8.137 -0.117 RESID 28 (T): HA 3.935 3.935 3.826 0.109 RESID 28 (T): H 7.593 7.593 7.984 -0.391 RESID 29 (R): HA 3.873 3.873 3.997 -0.124 RESID 29 (R): H 7.945 7.945 8.423 -0.478 RESID 30 (W): HA 5.656 5.656 5.077 0.579 RESID 30 (W): H 7.102 7.102 7.046 0.056 RESID 31 (C): HA 4.947 4.947 4.328 0.619 RESID 31 (C): H 8.562 8.562 8.443 0.119 RESID 32 (K): HA 4.830 4.830 4.509 0.321 RESID 32 (K): H 9.588 9.588 8.508 1.080 RESID 33 (Y): HA 4.717 4.717 4.596 0.121 RESID 33 (Y): H 8.243 8.243 7.893 0.350 RESID 34 (Q): HA 4.263 4.263 4.448 -0.185 RESID 34 (Q): H 8.759 8.759 8.848 -0.089 N HA C CA CB H RESID 3 (L): ----- -0.019 ----- ----- ----- 0.288 RESID 4 (E): ----- -0.209 ----- ----- ----- -0.141 RESID 5 (I): ----- -0.573 ----- ----- ----- -0.124 RESID 6 (F): ----- -0.429 ----- ----- ----- 0.299 RESID 7 (K): ----- -0.212 ----- ----- ----- 0.408 RESID 8 (A): ----- 0.081 ----- ----- ----- -0.360 RESID 9 (C): ----- 0.147 ----- ----- ----- 0.166 RESID 10 (N): ----- 0.267 ----- ----- ----- 0.589 RESID 11 (P): ----- -0.787 ----- ----- ----- ----- RESID 12 (S): ----- 0.094 ----- ----- ----- -0.387 RESID 13 (N): ----- -0.015 ----- ----- ----- -0.332 RESID 14 (D): ----- -0.217 ----- ----- ----- 0.353 RESID 15 (Q): ----- 0.447 ----- ----- ----- 0.112 RESID 16 (C): ----- 0.756 ----- ----- ----- 1.140 RESID 17 (C): ----- 0.574 ----- ----- ----- 0.943 RESID 18 (K): ----- 0.069 ----- ----- ----- 0.281 RESID 19 (S): ----- -0.027 ----- ----- ----- ----- RESID 20 (S): ----- 0.073 ----- ----- ----- -0.748 RESID 21 (K): ----- -1.211 ----- ----- ----- 0.035 RESID 22 (L): ----- 0.718 ----- ----- ----- -0.966 RESID 23 (V): ----- -0.202 ----- ----- ----- 0.470 RESID 24 (C): ----- -0.168 ----- ----- ----- 0.962 RESID 25 (S): ----- 0.060 ----- ----- ----- ----- RESID 26 (R): ----- -0.491 ----- ----- ----- -0.117 RESID 28 (T): ----- 0.109 ----- ----- ----- -0.391 RESID 29 (R): ----- -0.124 ----- ----- ----- -0.478 RESID 30 (W): ----- 0.579 ----- ----- ----- 0.056 RESID 31 (C): ----- 0.619 ----- ----- ----- 0.119 RESID 32 (K): ----- 0.321 ----- ----- ----- 1.080 RESID 33 (Y): ----- 0.121 ----- ----- ----- 0.350 RESID 34 (Q): ----- -0.185 ----- ----- ----- -0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 32 Average Difference: -0.013 +/- 0.430 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: 0.522 ppm Count: 29 Average Difference: -0.124 +/- 0.516 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.828 0.200 RESID 2 (C): H 8.139 8.139 8.279 -0.140 RESID 3 (L): HA 4.436 4.436 4.444 -0.008 RESID 3 (L): H 8.707 8.707 8.388 0.319 RESID 4 (E): HA 4.144 4.144 4.357 -0.213 RESID 4 (E): H 7.797 7.797 7.951 -0.154 RESID 5 (I): HA 3.253 3.253 3.832 -0.579 RESID 5 (I): H 7.866 7.866 7.982 -0.117 RESID 6 (F): HA 3.756 3.756 4.202 -0.446 RESID 6 (F): H 8.612 8.612 8.349 0.263 RESID 7 (K): HA 4.415 4.415 4.631 -0.216 RESID 7 (K): H 7.826 7.826 7.415 0.411 RESID 8 (A): HA 4.884 4.884 4.884 -0.000 RESID 8 (A): H 8.322 8.322 8.691 -0.369 RESID 9 (C): HA 4.884 4.884 4.736 0.148 RESID 9 (C): H 8.395 8.395 8.135 0.260 RESID 10 (N): HA 5.188 5.188 4.837 0.351 RESID 10 (N): H 9.134 9.134 8.682 0.452 RESID 11 (P): HA 3.949 3.949 4.809 -0.860 RESID 12 (S): HA 4.514 4.514 4.354 0.160 RESID 12 (S): H 7.818 7.818 8.344 -0.526 RESID 13 (N): HA 4.672 4.672 4.765 -0.093 RESID 13 (N): H 7.672 7.672 7.875 -0.203 RESID 14 (D): HA 4.135 4.135 4.334 -0.199 RESID 14 (D): H 8.661 8.661 8.314 0.347 RESID 15 (Q): HA 4.652 4.652 4.192 0.460 RESID 15 (Q): H 8.070 8.070 7.918 0.152 RESID 16 (C): HA 4.953 4.953 4.206 0.747 RESID 16 (C): H 9.307 9.307 8.279 1.028 RESID 17 (C): HA 4.924 4.924 4.356 0.568 RESID 17 (C): H 9.412 9.412 8.448 0.964 RESID 18 (K): HA 4.266 4.266 4.220 0.046 RESID 18 (K): H 8.983 8.983 8.631 0.352 RESID 19 (S): HA 4.266 4.266 4.293 -0.027 RESID 20 (S): HA 4.696 4.696 4.605 0.091 RESID 20 (S): H 6.771 6.771 7.483 -0.712 RESID 21 (K): HA 3.089 3.089 4.290 -1.201 RESID 21 (K): H 8.759 8.759 8.611 0.148 RESID 22 (L): HA 5.240 5.240 4.643 0.597 RESID 22 (L): H 6.977 6.977 7.996 -1.019 RESID 23 (V): HA 4.374 4.374 4.568 -0.194 RESID 23 (V): H 9.177 9.177 8.730 0.447 RESID 24 (C): HA 4.583 4.583 4.732 -0.149 RESID 24 (C): H 9.644 9.644 8.679 0.965 RESID 25 (S): HA 4.285 4.285 4.086 0.199 RESID 26 (R): HA 3.880 3.880 4.334 -0.454 RESID 26 (R): H 8.020 8.020 8.116 -0.096 RESID 28 (T): HA 3.935 3.935 3.795 0.140 RESID 28 (T): H 7.593 7.593 7.939 -0.346 RESID 29 (R): HA 3.873 3.873 4.004 -0.131 RESID 29 (R): H 7.945 7.945 8.332 -0.387 RESID 30 (W): HA 5.656 5.656 5.102 0.554 RESID 30 (W): H 7.102 7.102 6.995 0.107 RESID 31 (C): HA 4.947 4.947 4.314 0.633 RESID 31 (C): H 8.562 8.562 8.456 0.106 RESID 32 (K): HA 4.830 4.830 4.540 0.290 RESID 32 (K): H 9.588 9.588 8.517 1.071 RESID 33 (Y): HA 4.717 4.717 4.574 0.143 RESID 33 (Y): H 8.243 8.243 8.051 0.192 RESID 34 (Q): HA 4.263 4.263 4.620 -0.357 RESID 34 (Q): H 8.759 8.759 8.867 -0.108 N HA C CA CB H RESID 3 (L): ----- -0.008 ----- ----- ----- 0.319 RESID 4 (E): ----- -0.213 ----- ----- ----- -0.154 RESID 5 (I): ----- -0.579 ----- ----- ----- -0.117 RESID 6 (F): ----- -0.446 ----- ----- ----- 0.263 RESID 7 (K): ----- -0.216 ----- ----- ----- 0.411 RESID 8 (A): ----- -0.000 ----- ----- ----- -0.369 RESID 9 (C): ----- 0.148 ----- ----- ----- 0.260 RESID 10 (N): ----- 0.351 ----- ----- ----- 0.452 RESID 11 (P): ----- -0.860 ----- ----- ----- ----- RESID 12 (S): ----- 0.160 ----- ----- ----- -0.526 RESID 13 (N): ----- -0.093 ----- ----- ----- -0.203 RESID 14 (D): ----- -0.199 ----- ----- ----- 0.347 RESID 15 (Q): ----- 0.460 ----- ----- ----- 0.152 RESID 16 (C): ----- 0.747 ----- ----- ----- 1.028 RESID 17 (C): ----- 0.568 ----- ----- ----- 0.964 RESID 18 (K): ----- 0.046 ----- ----- ----- 0.352 RESID 19 (S): ----- -0.027 ----- ----- ----- ----- RESID 20 (S): ----- 0.091 ----- ----- ----- -0.712 RESID 21 (K): ----- -1.201 ----- ----- ----- 0.148 RESID 22 (L): ----- 0.597 ----- ----- ----- -1.019 RESID 23 (V): ----- -0.194 ----- ----- ----- 0.447 RESID 24 (C): ----- -0.149 ----- ----- ----- 0.965 RESID 25 (S): ----- 0.199 ----- ----- ----- ----- RESID 26 (R): ----- -0.454 ----- ----- ----- -0.096 RESID 28 (T): ----- 0.140 ----- ----- ----- -0.346 RESID 29 (R): ----- -0.131 ----- ----- ----- -0.387 RESID 30 (W): ----- 0.554 ----- ----- ----- 0.107 RESID 31 (C): ----- 0.633 ----- ----- ----- 0.106 RESID 32 (K): ----- 0.290 ----- ----- ----- 1.071 RESID 33 (Y): ----- 0.143 ----- ----- ----- 0.192 RESID 34 (Q): ----- -0.357 ----- ----- ----- -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: 0.426 ppm Count: 32 Average Difference: -0.006 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 29 Average Difference: -0.117 +/- 0.506 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.811 0.217 RESID 2 (C): H 8.139 8.139 8.606 -0.467 RESID 3 (L): HA 4.436 4.436 4.424 0.012 RESID 3 (L): H 8.707 8.707 8.385 0.322 RESID 4 (E): HA 4.144 4.144 4.343 -0.199 RESID 4 (E): H 7.797 7.797 7.932 -0.135 RESID 5 (I): HA 3.253 3.253 3.830 -0.577 RESID 5 (I): H 7.866 7.866 7.979 -0.113 RESID 6 (F): HA 3.756 3.756 4.174 -0.418 RESID 6 (F): H 8.612 8.612 8.161 0.451 RESID 7 (K): HA 4.415 4.415 4.626 -0.211 RESID 7 (K): H 7.826 7.826 7.410 0.416 RESID 8 (A): HA 4.884 4.884 4.807 0.077 RESID 8 (A): H 8.322 8.322 8.687 -0.365 RESID 9 (C): HA 4.884 4.884 4.724 0.160 RESID 9 (C): H 8.395 8.395 8.142 0.253 RESID 10 (N): HA 5.188 5.188 4.819 0.369 RESID 10 (N): H 9.134 9.134 8.586 0.548 RESID 11 (P): HA 3.949 3.949 4.422 -0.473 RESID 12 (S): HA 4.514 4.514 4.313 0.201 RESID 12 (S): H 7.818 7.818 8.254 -0.436 RESID 13 (N): HA 4.672 4.672 4.758 -0.086 RESID 13 (N): H 7.672 7.672 7.994 -0.322 RESID 14 (D): HA 4.135 4.135 4.336 -0.201 RESID 14 (D): H 8.661 8.661 8.563 0.098 RESID 15 (Q): HA 4.652 4.652 4.311 0.341 RESID 15 (Q): H 8.070 8.070 7.986 0.084 RESID 16 (C): HA 4.953 4.953 4.191 0.762 RESID 16 (C): H 9.307 9.307 8.316 0.991 RESID 17 (C): HA 4.924 4.924 4.352 0.572 RESID 17 (C): H 9.412 9.412 8.431 0.981 RESID 18 (K): HA 4.266 4.266 4.247 0.019 RESID 18 (K): H 8.983 8.983 8.641 0.342 RESID 19 (S): HA 4.266 4.266 4.301 -0.035 RESID 20 (S): HA 4.696 4.696 4.592 0.104 RESID 20 (S): H 6.771 6.771 7.495 -0.724 RESID 21 (K): HA 3.089 3.089 4.360 -1.271 RESID 21 (K): H 8.759 8.759 8.600 0.159 RESID 22 (L): HA 5.240 5.240 4.582 0.658 RESID 22 (L): H 6.977 6.977 7.977 -1.000 RESID 23 (V): HA 4.374 4.374 4.573 -0.199 RESID 23 (V): H 9.177 9.177 8.702 0.475 RESID 24 (C): HA 4.583 4.583 4.740 -0.157 RESID 24 (C): H 9.644 9.644 8.715 0.929 RESID 25 (S): HA 4.285 4.285 4.130 0.155 RESID 26 (R): HA 3.880 3.880 4.413 -0.533 RESID 26 (R): H 8.020 8.020 8.316 -0.296 RESID 28 (T): HA 3.935 3.935 3.814 0.121 RESID 28 (T): H 7.593 7.593 7.963 -0.370 RESID 29 (R): HA 3.873 3.873 3.996 -0.123 RESID 29 (R): H 7.945 7.945 8.417 -0.472 RESID 30 (W): HA 5.656 5.656 5.089 0.567 RESID 30 (W): H 7.102 7.102 7.047 0.055 RESID 31 (C): HA 4.947 4.947 4.334 0.613 RESID 31 (C): H 8.562 8.562 8.456 0.106 RESID 32 (K): HA 4.830 4.830 4.501 0.329 RESID 32 (K): H 9.588 9.588 8.487 1.101 RESID 33 (Y): HA 4.717 4.717 4.619 0.098 RESID 33 (Y): H 8.243 8.243 7.859 0.384 RESID 34 (Q): HA 4.263 4.263 4.468 -0.205 RESID 34 (Q): H 8.759 8.759 8.776 -0.017 N HA C CA CB H RESID 3 (L): ----- 0.012 ----- ----- ----- 0.322 RESID 4 (E): ----- -0.199 ----- ----- ----- -0.135 RESID 5 (I): ----- -0.577 ----- ----- ----- -0.113 RESID 6 (F): ----- -0.418 ----- ----- ----- 0.451 RESID 7 (K): ----- -0.211 ----- ----- ----- 0.416 RESID 8 (A): ----- 0.077 ----- ----- ----- -0.365 RESID 9 (C): ----- 0.160 ----- ----- ----- 0.253 RESID 10 (N): ----- 0.369 ----- ----- ----- 0.548 RESID 11 (P): ----- -0.473 ----- ----- ----- ----- RESID 12 (S): ----- 0.201 ----- ----- ----- -0.436 RESID 13 (N): ----- -0.086 ----- ----- ----- -0.322 RESID 14 (D): ----- -0.201 ----- ----- ----- 0.098 RESID 15 (Q): ----- 0.341 ----- ----- ----- 0.084 RESID 16 (C): ----- 0.762 ----- ----- ----- 0.991 RESID 17 (C): ----- 0.572 ----- ----- ----- 0.981 RESID 18 (K): ----- 0.019 ----- ----- ----- 0.342 RESID 19 (S): ----- -0.035 ----- ----- ----- ----- RESID 20 (S): ----- 0.104 ----- ----- ----- -0.724 RESID 21 (K): ----- -1.271 ----- ----- ----- 0.159 RESID 22 (L): ----- 0.658 ----- ----- ----- -1.000 RESID 23 (V): ----- -0.199 ----- ----- ----- 0.475 RESID 24 (C): ----- -0.157 ----- ----- ----- 0.929 RESID 25 (S): ----- 0.155 ----- ----- ----- ----- RESID 26 (R): ----- -0.533 ----- ----- ----- -0.296 RESID 28 (T): ----- 0.121 ----- ----- ----- -0.370 RESID 29 (R): ----- -0.123 ----- ----- ----- -0.472 RESID 30 (W): ----- 0.567 ----- ----- ----- 0.055 RESID 31 (C): ----- 0.613 ----- ----- ----- 0.106 RESID 32 (K): ----- 0.329 ----- ----- ----- 1.101 RESID 33 (Y): ----- 0.098 ----- ----- ----- 0.384 RESID 34 (Q): ----- -0.205 ----- ----- ----- -0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 32 Average Difference: -0.022 +/- 0.419 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: 0.527 ppm Count: 29 Average Difference: -0.103 +/- 0.526 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.722 0.306 RESID 2 (C): H 8.139 8.139 8.216 -0.077 RESID 3 (L): HA 4.436 4.436 4.476 -0.040 RESID 3 (L): H 8.707 8.707 8.432 0.275 RESID 4 (E): HA 4.144 4.144 4.351 -0.207 RESID 4 (E): H 7.797 7.797 7.947 -0.150 RESID 5 (I): HA 3.253 3.253 3.907 -0.654 RESID 5 (I): H 7.866 7.866 7.972 -0.106 RESID 6 (F): HA 3.756 3.756 4.204 -0.448 RESID 6 (F): H 8.612 8.612 8.351 0.261 RESID 7 (K): HA 4.415 4.415 4.631 -0.216 RESID 7 (K): H 7.826 7.826 7.409 0.417 RESID 8 (A): HA 4.884 4.884 4.899 -0.015 RESID 8 (A): H 8.322 8.322 8.661 -0.339 RESID 9 (C): HA 4.884 4.884 4.741 0.143 RESID 9 (C): H 8.395 8.395 8.199 0.196 RESID 10 (N): HA 5.188 5.188 4.912 0.276 RESID 10 (N): H 9.134 9.134 8.633 0.501 RESID 11 (P): HA 3.949 3.949 4.506 -0.557 RESID 12 (S): HA 4.514 4.514 4.422 0.092 RESID 12 (S): H 7.818 7.818 8.123 -0.305 RESID 13 (N): HA 4.672 4.672 4.726 -0.054 RESID 13 (N): H 7.672 7.672 7.885 -0.213 RESID 14 (D): HA 4.135 4.135 4.330 -0.195 RESID 14 (D): H 8.661 8.661 8.323 0.338 RESID 15 (Q): HA 4.652 4.652 4.215 0.437 RESID 15 (Q): H 8.070 8.070 7.964 0.106 RESID 16 (C): HA 4.953 4.953 4.197 0.756 RESID 16 (C): H 9.307 9.307 8.109 1.198 RESID 17 (C): HA 4.924 4.924 4.364 0.560 RESID 17 (C): H 9.412 9.412 8.444 0.968 RESID 18 (K): HA 4.266 4.266 4.250 0.016 RESID 18 (K): H 8.983 8.983 8.632 0.351 RESID 19 (S): HA 4.266 4.266 4.293 -0.027 RESID 20 (S): HA 4.696 4.696 4.510 0.186 RESID 20 (S): H 6.771 6.771 7.387 -0.616 RESID 21 (K): HA 3.089 3.089 4.241 -1.152 RESID 21 (K): H 8.759 8.759 8.525 0.234 RESID 22 (L): HA 5.240 5.240 4.825 0.415 RESID 22 (L): H 6.977 6.977 7.879 -0.902 RESID 23 (V): HA 4.374 4.374 4.572 -0.198 RESID 23 (V): H 9.177 9.177 8.779 0.398 RESID 24 (C): HA 4.583 4.583 4.901 -0.318 RESID 24 (C): H 9.644 9.644 9.083 0.561 RESID 25 (S): HA 4.285 4.285 4.120 0.166 RESID 26 (R): HA 3.880 3.880 4.347 -0.467 RESID 26 (R): H 8.020 8.020 8.080 -0.060 RESID 28 (T): HA 3.935 3.935 3.781 0.154 RESID 28 (T): H 7.593 7.593 7.989 -0.396 RESID 29 (R): HA 3.873 3.873 3.991 -0.118 RESID 29 (R): H 7.945 7.945 8.320 -0.375 RESID 30 (W): HA 5.656 5.656 5.123 0.533 RESID 30 (W): H 7.102 7.102 6.988 0.114 RESID 31 (C): HA 4.947 4.947 4.448 0.499 RESID 31 (C): H 8.562 8.562 8.627 -0.065 RESID 32 (K): HA 4.830 4.830 4.365 0.465 RESID 32 (K): H 9.588 9.588 8.498 1.090 RESID 33 (Y): HA 4.717 4.717 4.870 -0.153 RESID 33 (Y): H 8.243 8.243 7.991 0.252 RESID 34 (Q): HA 4.263 4.263 4.629 -0.366 RESID 34 (Q): H 8.759 8.759 8.675 0.084 N HA C CA CB H RESID 3 (L): ----- -0.040 ----- ----- ----- 0.275 RESID 4 (E): ----- -0.207 ----- ----- ----- -0.150 RESID 5 (I): ----- -0.654 ----- ----- ----- -0.106 RESID 6 (F): ----- -0.448 ----- ----- ----- 0.261 RESID 7 (K): ----- -0.216 ----- ----- ----- 0.417 RESID 8 (A): ----- -0.015 ----- ----- ----- -0.339 RESID 9 (C): ----- 0.143 ----- ----- ----- 0.196 RESID 10 (N): ----- 0.276 ----- ----- ----- 0.501 RESID 11 (P): ----- -0.557 ----- ----- ----- ----- RESID 12 (S): ----- 0.092 ----- ----- ----- -0.305 RESID 13 (N): ----- -0.054 ----- ----- ----- -0.213 RESID 14 (D): ----- -0.195 ----- ----- ----- 0.338 RESID 15 (Q): ----- 0.437 ----- ----- ----- 0.106 RESID 16 (C): ----- 0.756 ----- ----- ----- 1.198 RESID 17 (C): ----- 0.560 ----- ----- ----- 0.968 RESID 18 (K): ----- 0.016 ----- ----- ----- 0.351 RESID 19 (S): ----- -0.027 ----- ----- ----- ----- RESID 20 (S): ----- 0.186 ----- ----- ----- -0.616 RESID 21 (K): ----- -1.152 ----- ----- ----- 0.234 RESID 22 (L): ----- 0.415 ----- ----- ----- -0.902 RESID 23 (V): ----- -0.198 ----- ----- ----- 0.398 RESID 24 (C): ----- -0.318 ----- ----- ----- 0.561 RESID 25 (S): ----- 0.166 ----- ----- ----- ----- RESID 26 (R): ----- -0.467 ----- ----- ----- -0.060 RESID 28 (T): ----- 0.154 ----- ----- ----- -0.396 RESID 29 (R): ----- -0.118 ----- ----- ----- -0.375 RESID 30 (W): ----- 0.533 ----- ----- ----- 0.114 RESID 31 (C): ----- 0.499 ----- ----- ----- -0.065 RESID 32 (K): ----- 0.465 ----- ----- ----- 1.090 RESID 33 (Y): ----- -0.153 ----- ----- ----- 0.252 RESID 34 (Q): ----- -0.366 ----- ----- ----- 0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 32 Average Difference: 0.006 +/- 0.410 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: 0.485 ppm Count: 29 Average Difference: -0.129 +/- 0.476 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.028 5.028 4.873 0.155 RESID 2 (C): H 8.139 8.139 8.204 -0.065 RESID 3 (L): HA 4.436 4.436 4.470 -0.034 RESID 3 (L): H 8.707 8.707 8.430 0.277 RESID 4 (E): HA 4.144 4.144 4.348 -0.204 RESID 4 (E): H 7.797 7.797 7.926 -0.129 RESID 5 (I): HA 3.253 3.253 3.978 -0.725 RESID 5 (I): H 7.866 7.866 7.968 -0.102 RESID 6 (F): HA 3.756 3.756 4.217 -0.461 RESID 6 (F): H 8.612 8.612 8.380 0.232 RESID 7 (K): HA 4.415 4.415 4.635 -0.220 RESID 7 (K): H 7.826 7.826 7.412 0.414 RESID 8 (A): HA 4.884 4.884 4.941 -0.057 RESID 8 (A): H 8.322 8.322 8.672 -0.350 RESID 9 (C): HA 4.884 4.884 4.731 0.153 RESID 9 (C): H 8.395 8.395 8.147 0.248 RESID 10 (N): HA 5.188 5.188 4.892 0.296 RESID 10 (N): H 9.134 9.134 8.544 0.590 RESID 11 (P): HA 3.949 3.949 4.674 -0.725 RESID 12 (S): HA 4.514 4.514 4.289 0.225 RESID 12 (S): H 7.818 7.818 8.317 -0.499 RESID 13 (N): HA 4.672 4.672 4.782 -0.110 RESID 13 (N): H 7.672 7.672 8.056 -0.384 RESID 14 (D): HA 4.135 4.135 4.400 -0.265 RESID 14 (D): H 8.661 8.661 8.682 -0.021 RESID 15 (Q): HA 4.652 4.652 4.251 0.401 RESID 15 (Q): H 8.070 8.070 7.991 0.079 RESID 16 (C): HA 4.953 4.953 4.212 0.741 RESID 16 (C): H 9.307 9.307 8.454 0.853 RESID 17 (C): HA 4.924 4.924 4.346 0.578 RESID 17 (C): H 9.412 9.412 8.457 0.955 RESID 18 (K): HA 4.266 4.266 4.343 -0.077 RESID 18 (K): H 8.983 8.983 8.721 0.262 RESID 19 (S): HA 4.266 4.266 4.522 -0.256 RESID 20 (S): HA 4.696 4.696 4.516 0.179 RESID 20 (S): H 6.771 6.771 7.530 -0.759 RESID 21 (K): HA 3.089 3.089 4.271 -1.182 RESID 21 (K): H 8.759 8.759 8.503 0.256 RESID 22 (L): HA 5.240 5.240 4.941 0.299 RESID 22 (L): H 6.977 6.977 7.952 -0.975 RESID 23 (V): HA 4.374 4.374 4.593 -0.219 RESID 23 (V): H 9.177 9.177 8.799 0.378 RESID 24 (C): HA 4.583 4.583 4.718 -0.135 RESID 24 (C): H 9.644 9.644 8.650 0.994 RESID 25 (S): HA 4.285 4.285 4.054 0.231 RESID 26 (R): HA 3.880 3.880 4.327 -0.447 RESID 26 (R): H 8.020 8.020 8.052 -0.032 RESID 28 (T): HA 3.935 3.935 3.775 0.160 RESID 28 (T): H 7.593 7.593 7.912 -0.319 RESID 29 (R): HA 3.873 3.873 3.993 -0.120 RESID 29 (R): H 7.945 7.945 8.309 -0.364 RESID 30 (W): HA 5.656 5.656 5.053 0.603 RESID 30 (W): H 7.102 7.102 6.993 0.109 RESID 31 (C): HA 4.947 4.947 4.347 0.600 RESID 31 (C): H 8.562 8.562 8.725 -0.163 RESID 32 (K): HA 4.830 4.830 4.532 0.298 RESID 32 (K): H 9.588 9.588 8.478 1.110 RESID 33 (Y): HA 4.717 4.717 5.017 -0.300 RESID 33 (Y): H 8.243 8.243 7.925 0.318 RESID 34 (Q): HA 4.263 4.263 4.655 -0.392 RESID 34 (Q): H 8.759 8.759 8.535 0.224 N HA C CA CB H RESID 3 (L): ----- -0.034 ----- ----- ----- 0.277 RESID 4 (E): ----- -0.204 ----- ----- ----- -0.129 RESID 5 (I): ----- -0.725 ----- ----- ----- -0.102 RESID 6 (F): ----- -0.461 ----- ----- ----- 0.232 RESID 7 (K): ----- -0.220 ----- ----- ----- 0.414 RESID 8 (A): ----- -0.057 ----- ----- ----- -0.350 RESID 9 (C): ----- 0.153 ----- ----- ----- 0.248 RESID 10 (N): ----- 0.296 ----- ----- ----- 0.590 RESID 11 (P): ----- -0.725 ----- ----- ----- ----- RESID 12 (S): ----- 0.225 ----- ----- ----- -0.499 RESID 13 (N): ----- -0.110 ----- ----- ----- -0.384 RESID 14 (D): ----- -0.265 ----- ----- ----- -0.021 RESID 15 (Q): ----- 0.401 ----- ----- ----- 0.079 RESID 16 (C): ----- 0.741 ----- ----- ----- 0.853 RESID 17 (C): ----- 0.578 ----- ----- ----- 0.955 RESID 18 (K): ----- -0.077 ----- ----- ----- 0.262 RESID 19 (S): ----- -0.256 ----- ----- ----- ----- RESID 20 (S): ----- 0.179 ----- ----- ----- -0.759 RESID 21 (K): ----- -1.182 ----- ----- ----- 0.256 RESID 22 (L): ----- 0.299 ----- ----- ----- -0.975 RESID 23 (V): ----- -0.219 ----- ----- ----- 0.378 RESID 24 (C): ----- -0.135 ----- ----- ----- 0.994 RESID 25 (S): ----- 0.231 ----- ----- ----- ----- RESID 26 (R): ----- -0.447 ----- ----- ----- -0.032 RESID 28 (T): ----- 0.160 ----- ----- ----- -0.319 RESID 29 (R): ----- -0.120 ----- ----- ----- -0.364 RESID 30 (W): ----- 0.603 ----- ----- ----- 0.109 RESID 31 (C): ----- 0.600 ----- ----- ----- -0.163 RESID 32 (K): ----- 0.298 ----- ----- ----- 1.110 RESID 33 (Y): ----- -0.300 ----- ----- ----- 0.318 RESID 34 (Q): ----- -0.392 ----- ----- ----- 0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 32 Average Difference: 0.032 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 29 Average Difference: -0.108 +/- 0.501 ppm