For BMRB entry 19746: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.748 0.599 RESID 2 (K): H 8.293 8.293 7.651 0.642 RESID 3 (C): HA 4.901 4.901 4.550 0.351 RESID 3 (C): H 8.348 8.348 8.698 -0.350 RESID 4 (Y): HA 4.541 4.541 4.568 -0.027 RESID 4 (Y): H 9.500 9.500 8.430 1.070 RESID 5 (Q): HA 4.328 4.328 4.352 -0.024 RESID 5 (Q): H 9.293 9.293 8.042 1.251 RESID 6 (H): HA 4.432 4.432 4.696 -0.264 RESID 6 (H): H 8.622 8.622 7.947 0.675 RESID 7 (G): H 8.394 8.394 8.724 -0.330 RESID 8 (K): HA 4.746 4.746 4.646 0.100 RESID 8 (K): H 7.667 7.667 7.800 -0.133 RESID 9 (V): HA 3.808 3.808 3.363 0.445 RESID 9 (V): H 8.452 8.452 8.347 0.105 RESID 10 (V): HA 4.578 4.578 4.674 -0.096 RESID 10 (V): H 8.907 8.907 8.795 0.112 RESID 11 (T): HA 4.395 4.395 4.365 0.030 RESID 11 (T): H 8.441 8.441 8.312 0.129 RESID 12 (C): HA 4.635 4.635 4.310 0.325 RESID 12 (C): H 8.864 8.864 8.926 -0.062 RESID 13 (H): HA 3.989 3.989 4.570 -0.581 RESID 13 (H): H 9.706 9.706 8.136 1.570 RESID 14 (R): HA 4.384 4.384 3.863 0.521 RESID 14 (R): H 8.791 8.791 8.484 0.307 RESID 15 (D): HA 4.544 4.544 4.391 0.153 RESID 15 (D): H 7.956 7.956 8.557 -0.601 RESID 16 (M): HA 4.348 4.348 4.391 -0.043 RESID 16 (M): H 8.064 8.064 7.997 0.067 RESID 17 (K): HA 4.249 4.249 4.296 -0.047 RESID 17 (K): H 7.659 7.659 8.148 -0.489 RESID 18 (F): HA 5.046 5.046 4.984 0.062 RESID 18 (F): H 8.218 8.218 7.661 0.557 RESID 19 (C): HA 5.956 5.956 4.804 1.152 RESID 19 (C): H 9.289 9.289 8.843 0.446 RESID 20 (Y): HA 6.157 6.157 5.111 1.046 RESID 20 (Y): H 8.847 8.847 9.005 -0.158 RESID 21 (H): HA 5.154 5.154 4.778 0.376 RESID 21 (H): H 8.688 8.688 8.815 -0.127 RESID 22 (N): HA 5.767 5.767 4.956 0.811 RESID 22 (N): H 9.679 9.679 8.232 1.447 RESID 23 (T): HA 4.536 4.536 4.991 -0.455 RESID 23 (T): H 8.501 8.501 8.619 -0.118 RESID 24 (G): H 8.549 8.549 7.587 0.962 RESID 25 (M): HA 4.791 4.791 4.352 0.439 RESID 25 (M): H 8.306 8.306 8.200 0.106 RESID 30 (L): HA 4.376 4.376 4.496 -0.120 RESID 30 (L): H 7.637 7.637 7.128 0.509 RESID 31 (K): HA 4.244 4.244 4.256 -0.012 RESID 31 (K): H 8.000 8.000 8.507 -0.507 RESID 32 (L): HA 4.431 4.431 3.986 0.445 RESID 32 (L): H 7.945 7.945 7.483 0.462 RESID 33 (I): HA 4.396 4.396 4.480 -0.084 RESID 33 (I): H 8.204 8.204 8.031 0.173 RESID 34 (L): HA 4.750 4.750 4.636 0.114 RESID 34 (L): H 9.084 9.084 9.281 -0.197 RESID 35 (Q): HA 4.524 4.524 4.518 0.006 RESID 35 (Q): H 8.010 8.010 7.924 0.086 RESID 36 (G): H 6.153 6.153 7.712 -1.559 RESID 37 (C): HA 5.810 5.810 5.454 0.356 RESID 37 (C): H 8.431 8.431 8.489 -0.058 RESID 38 (S): HA 4.932 4.932 4.939 -0.007 RESID 38 (S): H 9.681 9.681 8.784 0.897 RESID 39 (S): HA 4.673 4.673 4.352 0.321 RESID 39 (S): H 9.087 9.087 8.854 0.233 RESID 41 (C): HA 4.265 4.265 4.556 -0.291 RESID 41 (C): H 7.898 7.898 8.790 -0.892 RESID 42 (S): HA 4.580 4.580 4.509 0.071 RESID 42 (S): H 8.385 8.385 8.492 -0.107 RESID 43 (E): HA 4.615 4.615 4.112 0.503 RESID 43 (E): H 8.790 8.790 8.562 0.228 RESID 44 (T): HA 4.721 4.721 4.659 0.062 RESID 44 (T): H 8.954 8.954 8.655 0.299 RESID 45 (E): HA 4.056 4.056 4.208 -0.152 RESID 45 (E): H 8.903 8.903 8.878 0.025 RESID 46 (N): HA 4.847 4.847 4.696 0.151 RESID 46 (N): H 7.957 7.957 8.139 -0.182 RESID 47 (N): HA 5.360 5.360 4.993 0.367 RESID 47 (N): H 7.729 7.729 8.328 -0.599 RESID 48 (K): HA 4.782 4.782 4.512 0.270 RESID 48 (K): H 8.600 8.600 8.281 0.319 RESID 49 (C): HA 5.517 5.517 5.220 0.297 RESID 49 (C): H 9.048 9.048 8.265 0.783 RESID 50 (C): HA 5.216 5.216 4.725 0.491 RESID 50 (C): H 9.342 9.342 9.312 0.030 RESID 51 (S): HA 4.948 4.948 4.962 -0.014 RESID 51 (S): H 9.182 9.182 9.065 0.117 RESID 52 (T): HA 4.639 4.639 4.688 -0.049 RESID 52 (T): H 7.570 7.570 7.650 -0.080 RESID 53 (D): HA 4.608 4.608 4.832 -0.224 RESID 53 (D): H 7.844 7.844 8.426 -0.582 RESID 54 (R): HA 4.182 4.182 3.836 0.346 RESID 54 (R): H 8.146 8.146 8.387 -0.241 RESID 55 (C): HA 4.526 4.526 4.390 0.136 RESID 55 (C): H 7.899 7.899 8.023 -0.124 RESID 56 (N): HA 4.687 4.687 4.871 -0.184 RESID 56 (N): H 8.751 8.751 8.548 0.203 N HA C CA CB H RESID 3 (C): ----- 0.351 ----- ----- ----- -0.350 RESID 4 (Y): ----- -0.027 ----- ----- ----- 1.070 RESID 5 (Q): ----- -0.024 ----- ----- ----- 1.251 RESID 6 (H): ----- -0.264 ----- ----- ----- 0.675 RESID 7 (G): ----- ----- ----- ----- ----- -0.330 RESID 8 (K): ----- 0.100 ----- ----- ----- -0.133 RESID 9 (V): ----- 0.445 ----- ----- ----- 0.105 RESID 10 (V): ----- -0.096 ----- ----- ----- 0.112 RESID 11 (T): ----- 0.030 ----- ----- ----- 0.129 RESID 12 (C): ----- 0.325 ----- ----- ----- -0.062 RESID 13 (H): ----- -0.581 ----- ----- ----- 1.570 RESID 14 (R): ----- 0.521 ----- ----- ----- 0.307 RESID 15 (D): ----- 0.153 ----- ----- ----- -0.601 RESID 16 (M): ----- -0.043 ----- ----- ----- 0.067 RESID 17 (K): ----- -0.047 ----- ----- ----- -0.489 RESID 18 (F): ----- 0.062 ----- ----- ----- 0.557 RESID 19 (C): ----- 1.152 ----- ----- ----- 0.446 RESID 20 (Y): ----- 1.046 ----- ----- ----- -0.158 RESID 21 (H): ----- 0.376 ----- ----- ----- -0.127 RESID 22 (N): ----- 0.811 ----- ----- ----- 1.447 RESID 23 (T): ----- -0.455 ----- ----- ----- -0.118 RESID 24 (G): ----- ----- ----- ----- ----- 0.962 RESID 25 (M): ----- 0.439 ----- ----- ----- 0.106 RESID 30 (L): ----- -0.120 ----- ----- ----- 0.509 RESID 31 (K): ----- -0.012 ----- ----- ----- -0.507 RESID 32 (L): ----- 0.445 ----- ----- ----- 0.462 RESID 33 (I): ----- -0.084 ----- ----- ----- 0.173 RESID 34 (L): ----- 0.114 ----- ----- ----- -0.197 RESID 35 (Q): ----- 0.006 ----- ----- ----- 0.086 RESID 36 (G): ----- ----- ----- ----- ----- -1.559 RESID 37 (C): ----- 0.356 ----- ----- ----- -0.058 RESID 38 (S): ----- -0.007 ----- ----- ----- 0.897 RESID 39 (S): ----- 0.321 ----- ----- ----- 0.233 RESID 41 (C): ----- -0.291 ----- ----- ----- -0.892 RESID 42 (S): ----- 0.071 ----- ----- ----- -0.107 RESID 43 (E): ----- 0.503 ----- ----- ----- 0.228 RESID 44 (T): ----- 0.062 ----- ----- ----- 0.299 RESID 45 (E): ----- -0.152 ----- ----- ----- 0.025 RESID 46 (N): ----- 0.151 ----- ----- ----- -0.182 RESID 47 (N): ----- 0.367 ----- ----- ----- -0.599 RESID 48 (K): ----- 0.270 ----- ----- ----- 0.319 RESID 49 (C): ----- 0.297 ----- ----- ----- 0.783 RESID 50 (C): ----- 0.491 ----- ----- ----- 0.030 RESID 51 (S): ----- -0.014 ----- ----- ----- 0.117 RESID 52 (T): ----- -0.049 ----- ----- ----- -0.080 RESID 53 (D): ----- -0.224 ----- ----- ----- -0.582 RESID 54 (R): ----- 0.346 ----- ----- ----- -0.241 RESID 55 (C): ----- 0.136 ----- ----- ----- -0.124 RESID 56 (N): ----- -0.184 ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 53 Average Difference: -0.165 +/- 0.335 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: 0.587 ppm Count: 50 Average Difference: -0.126 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.770 0.577 RESID 2 (K): H 8.293 8.293 7.547 0.746 RESID 3 (C): HA 4.901 4.901 4.657 0.244 RESID 3 (C): H 8.348 8.348 8.800 -0.452 RESID 4 (Y): HA 4.541 4.541 5.214 -0.673 RESID 4 (Y): H 9.500 9.500 8.019 1.481 RESID 5 (Q): HA 4.328 4.328 4.231 0.097 RESID 5 (Q): H 9.293 9.293 7.885 1.408 RESID 6 (H): HA 4.432 4.432 4.787 -0.355 RESID 6 (H): H 8.622 8.622 7.779 0.843 RESID 7 (G): H 8.394 8.394 8.787 -0.393 RESID 8 (K): HA 4.746 4.746 4.967 -0.221 RESID 8 (K): H 7.667 7.667 7.722 -0.055 RESID 9 (V): HA 3.808 3.808 4.051 -0.243 RESID 9 (V): H 8.452 8.452 8.514 -0.062 RESID 10 (V): HA 4.578 4.578 4.516 0.062 RESID 10 (V): H 8.907 8.907 8.960 -0.053 RESID 11 (T): HA 4.395 4.395 4.407 -0.012 RESID 11 (T): H 8.441 8.441 8.289 0.152 RESID 12 (C): HA 4.635 4.635 4.151 0.484 RESID 12 (C): H 8.864 8.864 8.540 0.324 RESID 13 (H): HA 3.989 3.989 4.242 -0.253 RESID 13 (H): H 9.706 9.706 8.613 1.093 RESID 14 (R): HA 4.384 4.384 4.143 0.241 RESID 14 (R): H 8.791 8.791 8.782 0.009 RESID 15 (D): HA 4.544 4.544 4.496 0.048 RESID 15 (D): H 7.956 7.956 8.312 -0.356 RESID 16 (M): HA 4.348 4.348 4.342 0.006 RESID 16 (M): H 8.064 8.064 8.131 -0.067 RESID 17 (K): HA 4.249 4.249 4.248 0.001 RESID 17 (K): H 7.659 7.659 8.333 -0.674 RESID 18 (F): HA 5.046 5.046 4.860 0.186 RESID 18 (F): H 8.218 8.218 7.348 0.870 RESID 19 (C): HA 5.956 5.956 4.860 1.096 RESID 19 (C): H 9.289 9.289 9.263 0.026 RESID 20 (Y): HA 6.157 6.157 5.548 0.609 RESID 20 (Y): H 8.847 8.847 9.210 -0.363 RESID 21 (H): HA 5.154 5.154 4.937 0.217 RESID 21 (H): H 8.688 8.688 8.686 0.002 RESID 22 (N): HA 5.767 5.767 5.198 0.569 RESID 22 (N): H 9.679 9.679 9.037 0.642 RESID 23 (T): HA 4.536 4.536 4.742 -0.206 RESID 23 (T): H 8.501 8.501 8.833 -0.332 RESID 24 (G): H 8.549 8.549 7.521 1.028 RESID 25 (M): HA 4.791 4.791 4.525 0.266 RESID 25 (M): H 8.306 8.306 8.293 0.013 RESID 30 (L): HA 4.376 4.376 4.509 -0.133 RESID 30 (L): H 7.637 7.637 7.697 -0.060 RESID 31 (K): HA 4.244 4.244 4.313 -0.069 RESID 31 (K): H 8.000 8.000 8.478 -0.478 RESID 32 (L): HA 4.431 4.431 3.983 0.448 RESID 32 (L): H 7.945 7.945 7.237 0.708 RESID 33 (I): HA 4.396 4.396 4.370 0.026 RESID 33 (I): H 8.204 8.204 7.953 0.251 RESID 34 (L): HA 4.750 4.750 4.542 0.208 RESID 34 (L): H 9.084 9.084 7.843 1.241 RESID 35 (Q): HA 4.524 4.524 4.185 0.339 RESID 35 (Q): H 8.010 8.010 7.628 0.382 RESID 36 (G): H 6.153 6.153 7.145 -0.992 RESID 37 (C): HA 5.810 5.810 5.501 0.309 RESID 37 (C): H 8.431 8.431 8.720 -0.289 RESID 38 (S): HA 4.932 4.932 4.719 0.213 RESID 38 (S): H 9.681 9.681 8.889 0.792 RESID 39 (S): HA 4.673 4.673 4.717 -0.044 RESID 39 (S): H 9.087 9.087 8.858 0.229 RESID 41 (C): HA 4.265 4.265 4.411 -0.146 RESID 41 (C): H 7.898 7.898 8.634 -0.736 RESID 42 (S): HA 4.580 4.580 4.450 0.130 RESID 42 (S): H 8.385 8.385 8.656 -0.271 RESID 43 (E): HA 4.615 4.615 4.027 0.588 RESID 43 (E): H 8.790 8.790 8.286 0.504 RESID 44 (T): HA 4.721 4.721 4.577 0.144 RESID 44 (T): H 8.954 8.954 8.546 0.408 RESID 45 (E): HA 4.056 4.056 4.001 0.055 RESID 45 (E): H 8.903 8.903 8.918 -0.015 RESID 46 (N): HA 4.847 4.847 4.629 0.218 RESID 46 (N): H 7.957 7.957 8.094 -0.137 RESID 47 (N): HA 5.360 5.360 5.112 0.248 RESID 47 (N): H 7.729 7.729 8.033 -0.304 RESID 48 (K): HA 4.782 4.782 4.775 0.007 RESID 48 (K): H 8.600 8.600 7.969 0.631 RESID 49 (C): HA 5.517 5.517 5.622 -0.105 RESID 49 (C): H 9.048 9.048 8.094 0.954 RESID 50 (C): HA 5.216 5.216 4.987 0.229 RESID 50 (C): H 9.342 9.342 9.530 -0.188 RESID 51 (S): HA 4.948 4.948 4.808 0.140 RESID 51 (S): H 9.182 9.182 8.824 0.358 RESID 52 (T): HA 4.639 4.639 4.469 0.170 RESID 52 (T): H 7.570 7.570 7.924 -0.354 RESID 53 (D): HA 4.608 4.608 4.128 0.480 RESID 53 (D): H 7.844 7.844 7.997 -0.153 RESID 54 (R): HA 4.182 4.182 3.696 0.486 RESID 54 (R): H 8.146 8.146 8.670 -0.524 RESID 55 (C): HA 4.526 4.526 4.496 0.030 RESID 55 (C): H 7.899 7.899 8.122 -0.223 RESID 56 (N): HA 4.687 4.687 4.640 0.047 RESID 56 (N): H 8.751 8.751 8.556 0.195 N HA C CA CB H RESID 3 (C): ----- 0.244 ----- ----- ----- -0.452 RESID 4 (Y): ----- -0.673 ----- ----- ----- 1.481 RESID 5 (Q): ----- 0.097 ----- ----- ----- 1.408 RESID 6 (H): ----- -0.355 ----- ----- ----- 0.843 RESID 7 (G): ----- ----- ----- ----- ----- -0.393 RESID 8 (K): ----- -0.221 ----- ----- ----- -0.055 RESID 9 (V): ----- -0.243 ----- ----- ----- -0.062 RESID 10 (V): ----- 0.062 ----- ----- ----- -0.053 RESID 11 (T): ----- -0.012 ----- ----- ----- 0.152 RESID 12 (C): ----- 0.484 ----- ----- ----- 0.324 RESID 13 (H): ----- -0.253 ----- ----- ----- 1.093 RESID 14 (R): ----- 0.241 ----- ----- ----- 0.009 RESID 15 (D): ----- 0.048 ----- ----- ----- -0.356 RESID 16 (M): ----- 0.006 ----- ----- ----- -0.067 RESID 17 (K): ----- 0.001 ----- ----- ----- -0.674 RESID 18 (F): ----- 0.186 ----- ----- ----- 0.870 RESID 19 (C): ----- 1.096 ----- ----- ----- 0.026 RESID 20 (Y): ----- 0.609 ----- ----- ----- -0.363 RESID 21 (H): ----- 0.217 ----- ----- ----- 0.002 RESID 22 (N): ----- 0.569 ----- ----- ----- 0.642 RESID 23 (T): ----- -0.206 ----- ----- ----- -0.332 RESID 24 (G): ----- ----- ----- ----- ----- 1.028 RESID 25 (M): ----- 0.266 ----- ----- ----- 0.013 RESID 30 (L): ----- -0.133 ----- ----- ----- -0.060 RESID 31 (K): ----- -0.069 ----- ----- ----- -0.478 RESID 32 (L): ----- 0.448 ----- ----- ----- 0.708 RESID 33 (I): ----- 0.026 ----- ----- ----- 0.251 RESID 34 (L): ----- 0.208 ----- ----- ----- 1.241 RESID 35 (Q): ----- 0.339 ----- ----- ----- 0.382 RESID 36 (G): ----- ----- ----- ----- ----- -0.992 RESID 37 (C): ----- 0.309 ----- ----- ----- -0.289 RESID 38 (S): ----- 0.213 ----- ----- ----- 0.792 RESID 39 (S): ----- -0.044 ----- ----- ----- 0.229 RESID 41 (C): ----- -0.146 ----- ----- ----- -0.736 RESID 42 (S): ----- 0.130 ----- ----- ----- -0.271 RESID 43 (E): ----- 0.588 ----- ----- ----- 0.504 RESID 44 (T): ----- 0.144 ----- ----- ----- 0.408 RESID 45 (E): ----- 0.055 ----- ----- ----- -0.015 RESID 46 (N): ----- 0.218 ----- ----- ----- -0.137 RESID 47 (N): ----- 0.248 ----- ----- ----- -0.304 RESID 48 (K): ----- 0.007 ----- ----- ----- 0.631 RESID 49 (C): ----- -0.105 ----- ----- ----- 0.954 RESID 50 (C): ----- 0.229 ----- ----- ----- -0.188 RESID 51 (S): ----- 0.140 ----- ----- ----- 0.358 RESID 52 (T): ----- 0.170 ----- ----- ----- -0.354 RESID 53 (D): ----- 0.480 ----- ----- ----- -0.153 RESID 54 (R): ----- 0.486 ----- ----- ----- -0.524 RESID 55 (C): ----- 0.030 ----- ----- ----- -0.223 RESID 56 (N): ----- 0.047 ----- ----- ----- 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 53 Average Difference: -0.154 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 50 Average Difference: -0.155 +/- 0.578 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.601 0.746 RESID 2 (K): H 8.293 8.293 7.450 0.843 RESID 3 (C): HA 4.901 4.901 4.597 0.304 RESID 3 (C): H 8.348 8.348 8.346 0.002 RESID 4 (Y): HA 4.541 4.541 4.779 -0.238 RESID 4 (Y): H 9.500 9.500 8.744 0.756 RESID 5 (Q): HA 4.328 4.328 4.195 0.133 RESID 5 (Q): H 9.293 9.293 8.347 0.946 RESID 6 (H): HA 4.432 4.432 4.832 -0.400 RESID 6 (H): H 8.622 8.622 7.830 0.792 RESID 7 (G): H 8.394 8.394 8.452 -0.058 RESID 8 (K): HA 4.746 4.746 4.821 -0.075 RESID 8 (K): H 7.667 7.667 7.795 -0.128 RESID 9 (V): HA 3.808 3.808 3.506 0.302 RESID 9 (V): H 8.452 8.452 8.412 0.040 RESID 10 (V): HA 4.578 4.578 4.607 -0.029 RESID 10 (V): H 8.907 8.907 8.791 0.116 RESID 11 (T): HA 4.395 4.395 4.295 0.100 RESID 11 (T): H 8.441 8.441 8.307 0.134 RESID 12 (C): HA 4.635 4.635 4.400 0.235 RESID 12 (C): H 8.864 8.864 8.754 0.110 RESID 13 (H): HA 3.989 3.989 4.633 -0.644 RESID 13 (H): H 9.706 9.706 8.188 1.518 RESID 14 (R): HA 4.384 4.384 3.790 0.594 RESID 14 (R): H 8.791 8.791 8.372 0.419 RESID 15 (D): HA 4.544 4.544 4.208 0.336 RESID 15 (D): H 7.956 7.956 7.984 -0.028 RESID 16 (M): HA 4.348 4.348 4.287 0.061 RESID 16 (M): H 8.064 8.064 8.087 -0.023 RESID 17 (K): HA 4.249 4.249 4.356 -0.107 RESID 17 (K): H 7.659 7.659 8.187 -0.528 RESID 18 (F): HA 5.046 5.046 4.866 0.180 RESID 18 (F): H 8.218 8.218 7.839 0.379 RESID 19 (C): HA 5.956 5.956 4.729 1.227 RESID 19 (C): H 9.289 9.289 9.229 0.060 RESID 20 (Y): HA 6.157 6.157 5.311 0.846 RESID 20 (Y): H 8.847 8.847 8.354 0.493 RESID 21 (H): HA 5.154 5.154 4.868 0.286 RESID 21 (H): H 8.688 8.688 8.612 0.076 RESID 22 (N): HA 5.767 5.767 5.116 0.651 RESID 22 (N): H 9.679 9.679 8.325 1.354 RESID 23 (T): HA 4.536 4.536 4.574 -0.038 RESID 23 (T): H 8.501 8.501 8.703 -0.202 RESID 24 (G): H 8.549 8.549 7.654 0.895 RESID 25 (M): HA 4.791 4.791 4.379 0.412 RESID 25 (M): H 8.306 8.306 8.151 0.155 RESID 30 (L): HA 4.376 4.376 4.075 0.301 RESID 30 (L): H 7.637 7.637 7.739 -0.102 RESID 31 (K): HA 4.244 4.244 4.387 -0.143 RESID 31 (K): H 8.000 8.000 8.340 -0.340 RESID 32 (L): HA 4.431 4.431 4.520 -0.089 RESID 32 (L): H 7.945 7.945 7.738 0.207 RESID 33 (I): HA 4.396 4.396 4.286 0.110 RESID 33 (I): H 8.204 8.204 8.480 -0.276 RESID 34 (L): HA 4.750 4.750 4.728 0.022 RESID 34 (L): H 9.084 9.084 8.593 0.491 RESID 35 (Q): HA 4.524 4.524 4.671 -0.147 RESID 35 (Q): H 8.010 8.010 7.807 0.203 RESID 36 (G): H 6.153 6.153 7.417 -1.264 RESID 37 (C): HA 5.810 5.810 5.067 0.743 RESID 37 (C): H 8.431 8.431 8.241 0.190 RESID 38 (S): HA 4.932 4.932 4.820 0.112 RESID 38 (S): H 9.681 9.681 8.977 0.704 RESID 39 (S): HA 4.673 4.673 4.697 -0.024 RESID 39 (S): H 9.087 9.087 8.959 0.128 RESID 41 (C): HA 4.265 4.265 4.630 -0.365 RESID 41 (C): H 7.898 7.898 8.394 -0.496 RESID 42 (S): HA 4.580 4.580 4.487 0.093 RESID 42 (S): H 8.385 8.385 8.487 -0.102 RESID 43 (E): HA 4.615 4.615 4.152 0.463 RESID 43 (E): H 8.790 8.790 8.560 0.230 RESID 44 (T): HA 4.721 4.721 4.569 0.152 RESID 44 (T): H 8.954 8.954 8.327 0.627 RESID 45 (E): HA 4.056 4.056 4.092 -0.036 RESID 45 (E): H 8.903 8.903 8.824 0.079 RESID 46 (N): HA 4.847 4.847 4.689 0.158 RESID 46 (N): H 7.957 7.957 8.173 -0.216 RESID 47 (N): HA 5.360 5.360 4.998 0.362 RESID 47 (N): H 7.729 7.729 7.740 -0.011 RESID 48 (K): HA 4.782 4.782 4.641 0.141 RESID 48 (K): H 8.600 8.600 7.919 0.681 RESID 49 (C): HA 5.517 5.517 5.683 -0.166 RESID 49 (C): H 9.048 9.048 8.521 0.527 RESID 50 (C): HA 5.216 5.216 5.022 0.194 RESID 50 (C): H 9.342 9.342 9.476 -0.134 RESID 51 (S): HA 4.948 4.948 4.669 0.279 RESID 51 (S): H 9.182 9.182 8.685 0.497 RESID 52 (T): HA 4.639 4.639 4.486 0.153 RESID 52 (T): H 7.570 7.570 8.052 -0.482 RESID 53 (D): HA 4.608 4.608 4.313 0.295 RESID 53 (D): H 7.844 7.844 7.943 -0.099 RESID 54 (R): HA 4.182 4.182 3.686 0.496 RESID 54 (R): H 8.146 8.146 8.301 -0.155 RESID 55 (C): HA 4.526 4.526 4.401 0.125 RESID 55 (C): H 7.899 7.899 8.173 -0.274 RESID 56 (N): HA 4.687 4.687 4.720 -0.033 RESID 56 (N): H 8.751 8.751 8.267 0.484 N HA C CA CB H RESID 3 (C): ----- 0.304 ----- ----- ----- 0.002 RESID 4 (Y): ----- -0.238 ----- ----- ----- 0.756 RESID 5 (Q): ----- 0.133 ----- ----- ----- 0.946 RESID 6 (H): ----- -0.400 ----- ----- ----- 0.792 RESID 7 (G): ----- ----- ----- ----- ----- -0.058 RESID 8 (K): ----- -0.075 ----- ----- ----- -0.128 RESID 9 (V): ----- 0.302 ----- ----- ----- 0.040 RESID 10 (V): ----- -0.029 ----- ----- ----- 0.116 RESID 11 (T): ----- 0.100 ----- ----- ----- 0.134 RESID 12 (C): ----- 0.235 ----- ----- ----- 0.110 RESID 13 (H): ----- -0.644 ----- ----- ----- 1.518 RESID 14 (R): ----- 0.594 ----- ----- ----- 0.419 RESID 15 (D): ----- 0.336 ----- ----- ----- -0.028 RESID 16 (M): ----- 0.061 ----- ----- ----- -0.023 RESID 17 (K): ----- -0.107 ----- ----- ----- -0.528 RESID 18 (F): ----- 0.180 ----- ----- ----- 0.379 RESID 19 (C): ----- 1.227 ----- ----- ----- 0.060 RESID 20 (Y): ----- 0.846 ----- ----- ----- 0.493 RESID 21 (H): ----- 0.286 ----- ----- ----- 0.076 RESID 22 (N): ----- 0.651 ----- ----- ----- 1.354 RESID 23 (T): ----- -0.038 ----- ----- ----- -0.202 RESID 24 (G): ----- ----- ----- ----- ----- 0.895 RESID 25 (M): ----- 0.412 ----- ----- ----- 0.155 RESID 30 (L): ----- 0.301 ----- ----- ----- -0.102 RESID 31 (K): ----- -0.143 ----- ----- ----- -0.340 RESID 32 (L): ----- -0.089 ----- ----- ----- 0.207 RESID 33 (I): ----- 0.110 ----- ----- ----- -0.276 RESID 34 (L): ----- 0.022 ----- ----- ----- 0.491 RESID 35 (Q): ----- -0.147 ----- ----- ----- 0.203 RESID 36 (G): ----- ----- ----- ----- ----- -1.264 RESID 37 (C): ----- 0.743 ----- ----- ----- 0.190 RESID 38 (S): ----- 0.112 ----- ----- ----- 0.704 RESID 39 (S): ----- -0.024 ----- ----- ----- 0.128 RESID 41 (C): ----- -0.365 ----- ----- ----- -0.496 RESID 42 (S): ----- 0.093 ----- ----- ----- -0.102 RESID 43 (E): ----- 0.463 ----- ----- ----- 0.230 RESID 44 (T): ----- 0.152 ----- ----- ----- 0.627 RESID 45 (E): ----- -0.036 ----- ----- ----- 0.079 RESID 46 (N): ----- 0.158 ----- ----- ----- -0.216 RESID 47 (N): ----- 0.362 ----- ----- ----- -0.011 RESID 48 (K): ----- 0.141 ----- ----- ----- 0.681 RESID 49 (C): ----- -0.166 ----- ----- ----- 0.527 RESID 50 (C): ----- 0.194 ----- ----- ----- -0.134 RESID 51 (S): ----- 0.279 ----- ----- ----- 0.497 RESID 52 (T): ----- 0.153 ----- ----- ----- -0.482 RESID 53 (D): ----- 0.295 ----- ----- ----- -0.099 RESID 54 (R): ----- 0.496 ----- ----- ----- -0.155 RESID 55 (C): ----- 0.125 ----- ----- ----- -0.274 RESID 56 (N): ----- -0.033 ----- ----- ----- 0.484 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 53 Average Difference: -0.190 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 50 Average Difference: -0.184 +/- 0.496 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.534 0.813 RESID 2 (K): H 8.293 8.293 7.565 0.728 RESID 3 (C): HA 4.901 4.901 4.584 0.317 RESID 3 (C): H 8.348 8.348 8.176 0.172 RESID 4 (Y): HA 4.541 4.541 4.670 -0.129 RESID 4 (Y): H 9.500 9.500 8.680 0.820 RESID 5 (Q): HA 4.328 4.328 4.194 0.134 RESID 5 (Q): H 9.293 9.293 7.919 1.374 RESID 6 (H): HA 4.432 4.432 4.785 -0.353 RESID 6 (H): H 8.622 8.622 7.583 1.039 RESID 7 (G): H 8.394 8.394 8.662 -0.268 RESID 8 (K): HA 4.746 4.746 4.912 -0.166 RESID 8 (K): H 7.667 7.667 7.781 -0.114 RESID 9 (V): HA 3.808 3.808 3.560 0.248 RESID 9 (V): H 8.452 8.452 8.382 0.070 RESID 10 (V): HA 4.578 4.578 4.493 0.085 RESID 10 (V): H 8.907 8.907 8.571 0.336 RESID 11 (T): HA 4.395 4.395 4.254 0.141 RESID 11 (T): H 8.441 8.441 8.382 0.059 RESID 12 (C): HA 4.635 4.635 3.979 0.656 RESID 12 (C): H 8.864 8.864 8.396 0.468 RESID 13 (H): HA 3.989 3.989 4.500 -0.511 RESID 13 (H): H 9.706 9.706 7.740 1.966 RESID 14 (R): HA 4.384 4.384 3.947 0.437 RESID 14 (R): H 8.791 8.791 8.830 -0.039 RESID 15 (D): HA 4.544 4.544 4.548 -0.004 RESID 15 (D): H 7.956 7.956 8.268 -0.312 RESID 16 (M): HA 4.348 4.348 4.420 -0.072 RESID 16 (M): H 8.064 8.064 8.342 -0.278 RESID 17 (K): HA 4.249 4.249 4.432 -0.183 RESID 17 (K): H 7.659 7.659 8.846 -1.187 RESID 18 (F): HA 5.046 5.046 4.968 0.078 RESID 18 (F): H 8.218 8.218 7.774 0.444 RESID 19 (C): HA 5.956 5.956 5.105 0.851 RESID 19 (C): H 9.289 9.289 9.375 -0.086 RESID 20 (Y): HA 6.157 6.157 5.481 0.676 RESID 20 (Y): H 8.847 8.847 9.365 -0.518 RESID 21 (H): HA 5.154 5.154 4.732 0.422 RESID 21 (H): H 8.688 8.688 8.519 0.169 RESID 22 (N): HA 5.767 5.767 5.123 0.644 RESID 22 (N): H 9.679 9.679 8.108 1.571 RESID 23 (T): HA 4.536 4.536 4.570 -0.034 RESID 23 (T): H 8.501 8.501 8.771 -0.270 RESID 24 (G): H 8.549 8.549 7.632 0.917 RESID 25 (M): HA 4.791 4.791 4.886 -0.095 RESID 25 (M): H 8.306 8.306 8.106 0.200 RESID 30 (L): HA 4.376 4.376 4.084 0.292 RESID 30 (L): H 7.637 7.637 8.544 -0.907 RESID 31 (K): HA 4.244 4.244 4.495 -0.251 RESID 31 (K): H 8.000 8.000 8.407 -0.407 RESID 32 (L): HA 4.431 4.431 4.681 -0.250 RESID 32 (L): H 7.945 7.945 7.751 0.194 RESID 33 (I): HA 4.396 4.396 3.858 0.538 RESID 33 (I): H 8.204 8.204 8.617 -0.413 RESID 34 (L): HA 4.750 4.750 4.503 0.247 RESID 34 (L): H 9.084 9.084 8.638 0.446 RESID 35 (Q): HA 4.524 4.524 4.267 0.257 RESID 35 (Q): H 8.010 8.010 7.233 0.777 RESID 36 (G): H 6.153 6.153 7.191 -1.038 RESID 37 (C): HA 5.810 5.810 5.490 0.320 RESID 37 (C): H 8.431 8.431 8.464 -0.033 RESID 38 (S): HA 4.932 4.932 4.751 0.181 RESID 38 (S): H 9.681 9.681 9.320 0.361 RESID 39 (S): HA 4.673 4.673 4.727 -0.054 RESID 39 (S): H 9.087 9.087 8.509 0.578 RESID 41 (C): HA 4.265 4.265 4.137 0.128 RESID 41 (C): H 7.898 7.898 7.974 -0.076 RESID 42 (S): HA 4.580 4.580 4.570 0.010 RESID 42 (S): H 8.385 8.385 8.621 -0.236 RESID 43 (E): HA 4.615 4.615 4.102 0.513 RESID 43 (E): H 8.790 8.790 8.639 0.151 RESID 44 (T): HA 4.721 4.721 4.715 0.006 RESID 44 (T): H 8.954 8.954 8.618 0.336 RESID 45 (E): HA 4.056 4.056 4.132 -0.076 RESID 45 (E): H 8.903 8.903 8.691 0.212 RESID 46 (N): HA 4.847 4.847 4.759 0.088 RESID 46 (N): H 7.957 7.957 8.165 -0.208 RESID 47 (N): HA 5.360 5.360 5.053 0.307 RESID 47 (N): H 7.729 7.729 8.161 -0.432 RESID 48 (K): HA 4.782 4.782 4.627 0.155 RESID 48 (K): H 8.600 8.600 7.766 0.834 RESID 49 (C): HA 5.517 5.517 5.723 -0.206 RESID 49 (C): H 9.048 9.048 8.544 0.504 RESID 50 (C): HA 5.216 5.216 4.887 0.329 RESID 50 (C): H 9.342 9.342 9.416 -0.074 RESID 51 (S): HA 4.948 4.948 4.467 0.481 RESID 51 (S): H 9.182 9.182 8.476 0.706 RESID 52 (T): HA 4.639 4.639 4.556 0.083 RESID 52 (T): H 7.570 7.570 7.591 -0.021 RESID 53 (D): HA 4.608 4.608 5.171 -0.563 RESID 53 (D): H 7.844 7.844 8.307 -0.463 RESID 54 (R): HA 4.182 4.182 3.660 0.522 RESID 54 (R): H 8.146 8.146 8.239 -0.093 RESID 55 (C): HA 4.526 4.526 4.522 0.004 RESID 55 (C): H 7.899 7.899 7.995 -0.096 RESID 56 (N): HA 4.687 4.687 4.904 -0.217 RESID 56 (N): H 8.751 8.751 8.333 0.418 N HA C CA CB H RESID 3 (C): ----- 0.317 ----- ----- ----- 0.172 RESID 4 (Y): ----- -0.129 ----- ----- ----- 0.820 RESID 5 (Q): ----- 0.134 ----- ----- ----- 1.374 RESID 6 (H): ----- -0.353 ----- ----- ----- 1.039 RESID 7 (G): ----- ----- ----- ----- ----- -0.268 RESID 8 (K): ----- -0.166 ----- ----- ----- -0.114 RESID 9 (V): ----- 0.248 ----- ----- ----- 0.070 RESID 10 (V): ----- 0.085 ----- ----- ----- 0.336 RESID 11 (T): ----- 0.141 ----- ----- ----- 0.059 RESID 12 (C): ----- 0.656 ----- ----- ----- 0.468 RESID 13 (H): ----- -0.511 ----- ----- ----- 1.966 RESID 14 (R): ----- 0.437 ----- ----- ----- -0.039 RESID 15 (D): ----- -0.004 ----- ----- ----- -0.312 RESID 16 (M): ----- -0.072 ----- ----- ----- -0.278 RESID 17 (K): ----- -0.183 ----- ----- ----- -1.187 RESID 18 (F): ----- 0.078 ----- ----- ----- 0.444 RESID 19 (C): ----- 0.851 ----- ----- ----- -0.086 RESID 20 (Y): ----- 0.676 ----- ----- ----- -0.518 RESID 21 (H): ----- 0.422 ----- ----- ----- 0.169 RESID 22 (N): ----- 0.644 ----- ----- ----- 1.571 RESID 23 (T): ----- -0.034 ----- ----- ----- -0.270 RESID 24 (G): ----- ----- ----- ----- ----- 0.917 RESID 25 (M): ----- -0.095 ----- ----- ----- 0.200 RESID 30 (L): ----- 0.292 ----- ----- ----- -0.907 RESID 31 (K): ----- -0.251 ----- ----- ----- -0.407 RESID 32 (L): ----- -0.250 ----- ----- ----- 0.194 RESID 33 (I): ----- 0.538 ----- ----- ----- -0.413 RESID 34 (L): ----- 0.247 ----- ----- ----- 0.446 RESID 35 (Q): ----- 0.257 ----- ----- ----- 0.777 RESID 36 (G): ----- ----- ----- ----- ----- -1.038 RESID 37 (C): ----- 0.320 ----- ----- ----- -0.033 RESID 38 (S): ----- 0.181 ----- ----- ----- 0.361 RESID 39 (S): ----- -0.054 ----- ----- ----- 0.578 RESID 41 (C): ----- 0.128 ----- ----- ----- -0.076 RESID 42 (S): ----- 0.010 ----- ----- ----- -0.236 RESID 43 (E): ----- 0.513 ----- ----- ----- 0.151 RESID 44 (T): ----- 0.006 ----- ----- ----- 0.336 RESID 45 (E): ----- -0.076 ----- ----- ----- 0.212 RESID 46 (N): ----- 0.088 ----- ----- ----- -0.208 RESID 47 (N): ----- 0.307 ----- ----- ----- -0.432 RESID 48 (K): ----- 0.155 ----- ----- ----- 0.834 RESID 49 (C): ----- -0.206 ----- ----- ----- 0.504 RESID 50 (C): ----- 0.329 ----- ----- ----- -0.074 RESID 51 (S): ----- 0.481 ----- ----- ----- 0.706 RESID 52 (T): ----- 0.083 ----- ----- ----- -0.021 RESID 53 (D): ----- -0.563 ----- ----- ----- -0.463 RESID 54 (R): ----- 0.522 ----- ----- ----- -0.093 RESID 55 (C): ----- 0.004 ----- ----- ----- -0.096 RESID 56 (N): ----- -0.217 ----- ----- ----- 0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 53 Average Difference: -0.145 +/- 0.321 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: 0.630 ppm Count: 50 Average Difference: -0.166 +/- 0.614 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.889 0.458 RESID 2 (K): H 8.293 8.293 7.914 0.379 RESID 3 (C): HA 4.901 4.901 4.666 0.235 RESID 3 (C): H 8.348 8.348 8.600 -0.252 RESID 4 (Y): HA 4.541 4.541 5.011 -0.470 RESID 4 (Y): H 9.500 9.500 8.427 1.073 RESID 5 (Q): HA 4.328 4.328 4.320 0.008 RESID 5 (Q): H 9.293 9.293 8.170 1.123 RESID 6 (H): HA 4.432 4.432 4.742 -0.310 RESID 6 (H): H 8.622 8.622 7.737 0.885 RESID 7 (G): H 8.394 8.394 8.676 -0.282 RESID 8 (K): HA 4.746 4.746 4.877 -0.131 RESID 8 (K): H 7.667 7.667 7.915 -0.248 RESID 9 (V): HA 3.808 3.808 3.724 0.084 RESID 9 (V): H 8.452 8.452 8.359 0.093 RESID 10 (V): HA 4.578 4.578 4.561 0.017 RESID 10 (V): H 8.907 8.907 8.778 0.129 RESID 11 (T): HA 4.395 4.395 4.464 -0.069 RESID 11 (T): H 8.441 8.441 8.285 0.156 RESID 12 (C): HA 4.635 4.635 4.238 0.397 RESID 12 (C): H 8.864 8.864 8.448 0.416 RESID 13 (H): HA 3.989 3.989 4.365 -0.376 RESID 13 (H): H 9.706 9.706 8.471 1.235 RESID 14 (R): HA 4.384 4.384 4.098 0.286 RESID 14 (R): H 8.791 8.791 8.588 0.203 RESID 15 (D): HA 4.544 4.544 4.479 0.065 RESID 15 (D): H 7.956 7.956 8.508 -0.552 RESID 16 (M): HA 4.348 4.348 4.209 0.139 RESID 16 (M): H 8.064 8.064 8.049 0.015 RESID 17 (K): HA 4.249 4.249 4.363 -0.114 RESID 17 (K): H 7.659 7.659 8.129 -0.470 RESID 18 (F): HA 5.046 5.046 5.088 -0.042 RESID 18 (F): H 8.218 8.218 8.025 0.193 RESID 19 (C): HA 5.956 5.956 4.926 1.030 RESID 19 (C): H 9.289 9.289 9.037 0.252 RESID 20 (Y): HA 6.157 6.157 5.119 1.038 RESID 20 (Y): H 8.847 8.847 8.981 -0.134 RESID 21 (H): HA 5.154 5.154 4.872 0.282 RESID 21 (H): H 8.688 8.688 8.517 0.171 RESID 22 (N): HA 5.767 5.767 5.120 0.647 RESID 22 (N): H 9.679 9.679 8.390 1.288 RESID 23 (T): HA 4.536 4.536 4.508 0.028 RESID 23 (T): H 8.501 8.501 8.960 -0.459 RESID 24 (G): H 8.549 8.549 7.635 0.914 RESID 25 (M): HA 4.791 4.791 4.894 -0.103 RESID 25 (M): H 8.306 8.306 8.437 -0.131 RESID 30 (L): HA 4.376 4.376 4.495 -0.119 RESID 30 (L): H 7.637 7.637 8.201 -0.564 RESID 31 (K): HA 4.244 4.244 4.242 0.002 RESID 31 (K): H 8.000 8.000 8.376 -0.376 RESID 32 (L): HA 4.431 4.431 4.451 -0.020 RESID 32 (L): H 7.945 7.945 7.942 0.003 RESID 33 (I): HA 4.396 4.396 4.305 0.091 RESID 33 (I): H 8.204 8.204 8.328 -0.124 RESID 34 (L): HA 4.750 4.750 4.698 0.052 RESID 34 (L): H 9.084 9.084 8.699 0.385 RESID 35 (Q): HA 4.524 4.524 5.092 -0.568 RESID 35 (Q): H 8.010 8.010 7.955 0.055 RESID 36 (G): H 6.153 6.153 6.952 -0.799 RESID 37 (C): HA 5.810 5.810 5.528 0.282 RESID 37 (C): H 8.431 8.431 8.652 -0.221 RESID 38 (S): HA 4.932 4.932 4.870 0.062 RESID 38 (S): H 9.681 9.681 8.993 0.688 RESID 39 (S): HA 4.673 4.673 4.749 -0.076 RESID 39 (S): H 9.087 9.087 8.721 0.366 RESID 41 (C): HA 4.265 4.265 4.279 -0.014 RESID 41 (C): H 7.898 7.898 7.845 0.053 RESID 42 (S): HA 4.580 4.580 4.475 0.105 RESID 42 (S): H 8.385 8.385 8.622 -0.237 RESID 43 (E): HA 4.615 4.615 4.075 0.540 RESID 43 (E): H 8.790 8.790 8.438 0.352 RESID 44 (T): HA 4.721 4.721 4.576 0.145 RESID 44 (T): H 8.954 8.954 8.418 0.536 RESID 45 (E): HA 4.056 4.056 3.886 0.170 RESID 45 (E): H 8.903 8.903 8.847 0.056 RESID 46 (N): HA 4.847 4.847 4.509 0.338 RESID 46 (N): H 7.957 7.957 8.228 -0.271 RESID 47 (N): HA 5.360 5.360 5.182 0.178 RESID 47 (N): H 7.729 7.729 7.598 0.131 RESID 48 (K): HA 4.782 4.782 4.514 0.268 RESID 48 (K): H 8.600 8.600 8.271 0.329 RESID 49 (C): HA 5.517 5.517 5.054 0.463 RESID 49 (C): H 9.048 9.048 8.501 0.547 RESID 50 (C): HA 5.216 5.216 4.884 0.332 RESID 50 (C): H 9.342 9.342 9.486 -0.144 RESID 51 (S): HA 4.948 4.948 4.732 0.216 RESID 51 (S): H 9.182 9.182 8.872 0.310 RESID 52 (T): HA 4.639 4.639 4.569 0.070 RESID 52 (T): H 7.570 7.570 7.479 0.091 RESID 53 (D): HA 4.608 4.608 4.719 -0.111 RESID 53 (D): H 7.844 7.844 8.328 -0.484 RESID 54 (R): HA 4.182 4.182 3.700 0.482 RESID 54 (R): H 8.146 8.146 8.568 -0.422 RESID 55 (C): HA 4.526 4.526 4.217 0.309 RESID 55 (C): H 7.899 7.899 7.896 0.003 RESID 56 (N): HA 4.687 4.687 4.407 0.281 RESID 56 (N): H 8.751 8.751 8.339 0.412 N HA C CA CB H RESID 3 (C): ----- 0.235 ----- ----- ----- -0.252 RESID 4 (Y): ----- -0.470 ----- ----- ----- 1.073 RESID 5 (Q): ----- 0.008 ----- ----- ----- 1.123 RESID 6 (H): ----- -0.310 ----- ----- ----- 0.885 RESID 7 (G): ----- ----- ----- ----- ----- -0.282 RESID 8 (K): ----- -0.131 ----- ----- ----- -0.248 RESID 9 (V): ----- 0.084 ----- ----- ----- 0.093 RESID 10 (V): ----- 0.017 ----- ----- ----- 0.129 RESID 11 (T): ----- -0.069 ----- ----- ----- 0.156 RESID 12 (C): ----- 0.397 ----- ----- ----- 0.416 RESID 13 (H): ----- -0.376 ----- ----- ----- 1.235 RESID 14 (R): ----- 0.286 ----- ----- ----- 0.203 RESID 15 (D): ----- 0.065 ----- ----- ----- -0.552 RESID 16 (M): ----- 0.139 ----- ----- ----- 0.015 RESID 17 (K): ----- -0.114 ----- ----- ----- -0.470 RESID 18 (F): ----- -0.042 ----- ----- ----- 0.193 RESID 19 (C): ----- 1.030 ----- ----- ----- 0.252 RESID 20 (Y): ----- 1.038 ----- ----- ----- -0.134 RESID 21 (H): ----- 0.282 ----- ----- ----- 0.171 RESID 22 (N): ----- 0.647 ----- ----- ----- 1.288 RESID 23 (T): ----- 0.028 ----- ----- ----- -0.459 RESID 24 (G): ----- ----- ----- ----- ----- 0.914 RESID 25 (M): ----- -0.103 ----- ----- ----- -0.131 RESID 30 (L): ----- -0.119 ----- ----- ----- -0.564 RESID 31 (K): ----- 0.002 ----- ----- ----- -0.376 RESID 32 (L): ----- -0.020 ----- ----- ----- 0.003 RESID 33 (I): ----- 0.091 ----- ----- ----- -0.124 RESID 34 (L): ----- 0.052 ----- ----- ----- 0.385 RESID 35 (Q): ----- -0.568 ----- ----- ----- 0.055 RESID 36 (G): ----- ----- ----- ----- ----- -0.799 RESID 37 (C): ----- 0.282 ----- ----- ----- -0.221 RESID 38 (S): ----- 0.062 ----- ----- ----- 0.688 RESID 39 (S): ----- -0.076 ----- ----- ----- 0.366 RESID 41 (C): ----- -0.014 ----- ----- ----- 0.053 RESID 42 (S): ----- 0.105 ----- ----- ----- -0.237 RESID 43 (E): ----- 0.540 ----- ----- ----- 0.352 RESID 44 (T): ----- 0.145 ----- ----- ----- 0.536 RESID 45 (E): ----- 0.170 ----- ----- ----- 0.056 RESID 46 (N): ----- 0.338 ----- ----- ----- -0.271 RESID 47 (N): ----- 0.178 ----- ----- ----- 0.131 RESID 48 (K): ----- 0.268 ----- ----- ----- 0.329 RESID 49 (C): ----- 0.463 ----- ----- ----- 0.547 RESID 50 (C): ----- 0.332 ----- ----- ----- -0.144 RESID 51 (S): ----- 0.216 ----- ----- ----- 0.310 RESID 52 (T): ----- 0.070 ----- ----- ----- 0.091 RESID 53 (D): ----- -0.111 ----- ----- ----- -0.484 RESID 54 (R): ----- 0.482 ----- ----- ----- -0.422 RESID 55 (C): ----- 0.309 ----- ----- ----- 0.003 RESID 56 (N): ----- 0.281 ----- ----- ----- 0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 53 Average Difference: -0.142 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 50 Average Difference: -0.133 +/- 0.483 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.632 0.715 RESID 2 (K): H 8.293 8.293 7.808 0.485 RESID 3 (C): HA 4.901 4.901 4.761 0.140 RESID 3 (C): H 8.348 8.348 8.341 0.007 RESID 4 (Y): HA 4.541 4.541 4.389 0.152 RESID 4 (Y): H 9.500 9.500 8.825 0.675 RESID 5 (Q): HA 4.328 4.328 4.330 -0.002 RESID 5 (Q): H 9.293 9.293 7.870 1.423 RESID 6 (H): HA 4.432 4.432 4.770 -0.338 RESID 6 (H): H 8.622 8.622 8.042 0.580 RESID 7 (G): H 8.394 8.394 8.629 -0.235 RESID 8 (K): HA 4.746 4.746 4.825 -0.079 RESID 8 (K): H 7.667 7.667 7.900 -0.233 RESID 9 (V): HA 3.808 3.808 3.436 0.372 RESID 9 (V): H 8.452 8.452 8.208 0.244 RESID 10 (V): HA 4.578 4.578 4.521 0.057 RESID 10 (V): H 8.907 8.907 7.998 0.909 RESID 11 (T): HA 4.395 4.395 4.424 -0.029 RESID 11 (T): H 8.441 8.441 8.271 0.170 RESID 12 (C): HA 4.635 4.635 4.292 0.343 RESID 12 (C): H 8.864 8.864 8.557 0.307 RESID 13 (H): HA 3.989 3.989 4.430 -0.441 RESID 13 (H): H 9.706 9.706 9.158 0.548 RESID 14 (R): HA 4.384 4.384 4.240 0.144 RESID 14 (R): H 8.791 8.791 8.669 0.122 RESID 15 (D): HA 4.544 4.544 4.591 -0.047 RESID 15 (D): H 7.956 7.956 8.323 -0.367 RESID 16 (M): HA 4.348 4.348 4.402 -0.054 RESID 16 (M): H 8.064 8.064 8.405 -0.341 RESID 17 (K): HA 4.249 4.249 4.377 -0.128 RESID 17 (K): H 7.659 7.659 8.800 -1.141 RESID 18 (F): HA 5.046 5.046 5.119 -0.073 RESID 18 (F): H 8.218 8.218 7.725 0.493 RESID 19 (C): HA 5.956 5.956 5.148 0.808 RESID 19 (C): H 9.289 9.289 8.876 0.413 RESID 20 (Y): HA 6.157 6.157 4.957 1.200 RESID 20 (Y): H 8.847 8.847 9.234 -0.387 RESID 21 (H): HA 5.154 5.154 4.730 0.424 RESID 21 (H): H 8.688 8.688 8.076 0.612 RESID 22 (N): HA 5.767 5.767 5.512 0.255 RESID 22 (N): H 9.679 9.679 9.037 0.642 RESID 23 (T): HA 4.536 4.536 4.663 -0.127 RESID 23 (T): H 8.501 8.501 9.116 -0.615 RESID 24 (G): H 8.549 8.549 9.162 -0.613 RESID 25 (M): HA 4.791 4.791 4.953 -0.162 RESID 25 (M): H 8.306 8.306 8.163 0.143 RESID 30 (L): HA 4.376 4.376 4.429 -0.053 RESID 30 (L): H 7.637 7.637 8.410 -0.773 RESID 31 (K): HA 4.244 4.244 4.534 -0.290 RESID 31 (K): H 8.000 8.000 8.104 -0.104 RESID 32 (L): HA 4.431 4.431 4.545 -0.114 RESID 32 (L): H 7.945 7.945 8.218 -0.273 RESID 33 (I): HA 4.396 4.396 3.954 0.442 RESID 33 (I): H 8.204 8.204 8.462 -0.258 RESID 34 (L): HA 4.750 4.750 4.637 0.113 RESID 34 (L): H 9.084 9.084 8.431 0.653 RESID 35 (Q): HA 4.524 4.524 4.458 0.066 RESID 35 (Q): H 8.010 8.010 7.755 0.255 RESID 36 (G): H 6.153 6.153 7.189 -1.036 RESID 37 (C): HA 5.810 5.810 5.583 0.227 RESID 37 (C): H 8.431 8.431 8.722 -0.291 RESID 38 (S): HA 4.932 4.932 4.765 0.167 RESID 38 (S): H 9.681 9.681 8.992 0.689 RESID 39 (S): HA 4.673 4.673 4.481 0.192 RESID 39 (S): H 9.087 9.087 8.779 0.308 RESID 41 (C): HA 4.265 4.265 4.269 -0.004 RESID 41 (C): H 7.898 7.898 7.753 0.145 RESID 42 (S): HA 4.580 4.580 4.407 0.173 RESID 42 (S): H 8.385 8.385 8.423 -0.038 RESID 43 (E): HA 4.615 4.615 3.893 0.722 RESID 43 (E): H 8.790 8.790 8.081 0.710 RESID 44 (T): HA 4.721 4.721 4.587 0.134 RESID 44 (T): H 8.954 8.954 8.576 0.378 RESID 45 (E): HA 4.056 4.056 3.877 0.179 RESID 45 (E): H 8.903 8.903 8.677 0.226 RESID 46 (N): HA 4.847 4.847 4.610 0.237 RESID 46 (N): H 7.957 7.957 8.099 -0.142 RESID 47 (N): HA 5.360 5.360 5.517 -0.157 RESID 47 (N): H 7.729 7.729 7.926 -0.197 RESID 48 (K): HA 4.782 4.782 4.472 0.310 RESID 48 (K): H 8.600 8.600 8.404 0.196 RESID 49 (C): HA 5.517 5.517 4.777 0.740 RESID 49 (C): H 9.048 9.048 8.006 1.042 RESID 50 (C): HA 5.216 5.216 4.973 0.243 RESID 50 (C): H 9.342 9.342 9.426 -0.084 RESID 51 (S): HA 4.948 4.948 4.589 0.359 RESID 51 (S): H 9.182 9.182 9.014 0.168 RESID 52 (T): HA 4.639 4.639 4.463 0.176 RESID 52 (T): H 7.570 7.570 7.896 -0.326 RESID 53 (D): HA 4.608 4.608 4.189 0.419 RESID 53 (D): H 7.844 7.844 7.975 -0.131 RESID 54 (R): HA 4.182 4.182 3.700 0.482 RESID 54 (R): H 8.146 8.146 8.555 -0.409 RESID 55 (C): HA 4.526 4.526 4.306 0.220 RESID 55 (C): H 7.899 7.899 8.479 -0.580 RESID 56 (N): HA 4.687 4.687 4.003 0.684 RESID 56 (N): H 8.751 8.751 8.252 0.499 N HA C CA CB H RESID 3 (C): ----- 0.140 ----- ----- ----- 0.007 RESID 4 (Y): ----- 0.152 ----- ----- ----- 0.675 RESID 5 (Q): ----- -0.002 ----- ----- ----- 1.423 RESID 6 (H): ----- -0.338 ----- ----- ----- 0.580 RESID 7 (G): ----- ----- ----- ----- ----- -0.235 RESID 8 (K): ----- -0.079 ----- ----- ----- -0.233 RESID 9 (V): ----- 0.372 ----- ----- ----- 0.244 RESID 10 (V): ----- 0.057 ----- ----- ----- 0.909 RESID 11 (T): ----- -0.029 ----- ----- ----- 0.170 RESID 12 (C): ----- 0.343 ----- ----- ----- 0.307 RESID 13 (H): ----- -0.441 ----- ----- ----- 0.548 RESID 14 (R): ----- 0.144 ----- ----- ----- 0.122 RESID 15 (D): ----- -0.047 ----- ----- ----- -0.367 RESID 16 (M): ----- -0.054 ----- ----- ----- -0.341 RESID 17 (K): ----- -0.128 ----- ----- ----- -1.141 RESID 18 (F): ----- -0.073 ----- ----- ----- 0.493 RESID 19 (C): ----- 0.808 ----- ----- ----- 0.413 RESID 20 (Y): ----- 1.200 ----- ----- ----- -0.387 RESID 21 (H): ----- 0.424 ----- ----- ----- 0.612 RESID 22 (N): ----- 0.255 ----- ----- ----- 0.642 RESID 23 (T): ----- -0.127 ----- ----- ----- -0.615 RESID 24 (G): ----- ----- ----- ----- ----- -0.613 RESID 25 (M): ----- -0.162 ----- ----- ----- 0.143 RESID 30 (L): ----- -0.053 ----- ----- ----- -0.773 RESID 31 (K): ----- -0.290 ----- ----- ----- -0.104 RESID 32 (L): ----- -0.114 ----- ----- ----- -0.273 RESID 33 (I): ----- 0.442 ----- ----- ----- -0.258 RESID 34 (L): ----- 0.113 ----- ----- ----- 0.653 RESID 35 (Q): ----- 0.066 ----- ----- ----- 0.255 RESID 36 (G): ----- ----- ----- ----- ----- -1.036 RESID 37 (C): ----- 0.227 ----- ----- ----- -0.291 RESID 38 (S): ----- 0.167 ----- ----- ----- 0.689 RESID 39 (S): ----- 0.192 ----- ----- ----- 0.308 RESID 41 (C): ----- -0.004 ----- ----- ----- 0.145 RESID 42 (S): ----- 0.173 ----- ----- ----- -0.038 RESID 43 (E): ----- 0.722 ----- ----- ----- 0.710 RESID 44 (T): ----- 0.134 ----- ----- ----- 0.378 RESID 45 (E): ----- 0.179 ----- ----- ----- 0.226 RESID 46 (N): ----- 0.237 ----- ----- ----- -0.142 RESID 47 (N): ----- -0.157 ----- ----- ----- -0.197 RESID 48 (K): ----- 0.310 ----- ----- ----- 0.196 RESID 49 (C): ----- 0.740 ----- ----- ----- 1.042 RESID 50 (C): ----- 0.243 ----- ----- ----- -0.084 RESID 51 (S): ----- 0.359 ----- ----- ----- 0.168 RESID 52 (T): ----- 0.176 ----- ----- ----- -0.326 RESID 53 (D): ----- 0.419 ----- ----- ----- -0.131 RESID 54 (R): ----- 0.482 ----- ----- ----- -0.409 RESID 55 (C): ----- 0.220 ----- ----- ----- -0.580 RESID 56 (N): ----- 0.684 ----- ----- ----- 0.499 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 53 Average Difference: -0.181 +/- 0.324 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: 0.528 ppm Count: 50 Average Difference: -0.089 +/- 0.526 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.961 0.386 RESID 2 (K): H 8.293 8.293 7.401 0.892 RESID 3 (C): HA 4.901 4.901 4.703 0.198 RESID 3 (C): H 8.348 8.348 8.841 -0.493 RESID 4 (Y): HA 4.541 4.541 5.232 -0.691 RESID 4 (Y): H 9.500 9.500 8.338 1.162 RESID 5 (Q): HA 4.328 4.328 4.398 -0.070 RESID 5 (Q): H 9.293 9.293 8.160 1.133 RESID 6 (H): HA 4.432 4.432 4.703 -0.271 RESID 6 (H): H 8.622 8.622 8.336 0.286 RESID 7 (G): H 8.394 8.394 8.637 -0.243 RESID 8 (K): HA 4.746 4.746 4.679 0.067 RESID 8 (K): H 7.667 7.667 7.968 -0.301 RESID 9 (V): HA 3.808 3.808 4.057 -0.249 RESID 9 (V): H 8.452 8.452 8.279 0.173 RESID 10 (V): HA 4.578 4.578 4.472 0.106 RESID 10 (V): H 8.907 8.907 8.801 0.106 RESID 11 (T): HA 4.395 4.395 4.626 -0.231 RESID 11 (T): H 8.441 8.441 8.337 0.104 RESID 12 (C): HA 4.635 4.635 4.224 0.411 RESID 12 (C): H 8.864 8.864 8.173 0.691 RESID 13 (H): HA 3.989 3.989 4.744 -0.755 RESID 13 (H): H 9.706 9.706 8.354 1.352 RESID 14 (R): HA 4.384 4.384 3.860 0.524 RESID 14 (R): H 8.791 8.791 8.265 0.526 RESID 15 (D): HA 4.544 4.544 4.479 0.065 RESID 15 (D): H 7.956 7.956 7.836 0.120 RESID 16 (M): HA 4.348 4.348 4.209 0.139 RESID 16 (M): H 8.064 8.064 7.701 0.363 RESID 17 (K): HA 4.249 4.249 4.342 -0.093 RESID 17 (K): H 7.659 7.659 8.106 -0.447 RESID 18 (F): HA 5.046 5.046 5.042 0.004 RESID 18 (F): H 8.218 8.218 7.549 0.669 RESID 19 (C): HA 5.956 5.956 4.958 0.998 RESID 19 (C): H 9.289 9.289 9.457 -0.168 RESID 20 (Y): HA 6.157 6.157 5.604 0.553 RESID 20 (Y): H 8.847 8.847 9.275 -0.428 RESID 21 (H): HA 5.154 5.154 4.769 0.385 RESID 21 (H): H 8.688 8.688 8.689 -0.001 RESID 22 (N): HA 5.767 5.767 5.232 0.535 RESID 22 (N): H 9.679 9.679 9.212 0.467 RESID 23 (T): HA 4.536 4.536 4.721 -0.185 RESID 23 (T): H 8.501 8.501 8.690 -0.189 RESID 24 (G): H 8.549 8.549 8.587 -0.038 RESID 25 (M): HA 4.791 4.791 4.121 0.670 RESID 25 (M): H 8.306 8.306 8.198 0.108 RESID 30 (L): HA 4.376 4.376 4.550 -0.174 RESID 30 (L): H 7.637 7.637 7.783 -0.146 RESID 31 (K): HA 4.244 4.244 4.197 0.048 RESID 31 (K): H 8.000 8.000 8.003 -0.003 RESID 32 (L): HA 4.431 4.431 4.297 0.134 RESID 32 (L): H 7.945 7.945 7.927 0.018 RESID 33 (I): HA 4.396 4.396 4.103 0.293 RESID 33 (I): H 8.204 8.204 8.458 -0.254 RESID 34 (L): HA 4.750 4.750 4.641 0.109 RESID 34 (L): H 9.084 9.084 8.878 0.206 RESID 35 (Q): HA 4.524 4.524 4.328 0.196 RESID 35 (Q): H 8.010 8.010 8.024 -0.014 RESID 36 (G): H 6.153 6.153 6.541 -0.388 RESID 37 (C): HA 5.810 5.810 5.522 0.288 RESID 37 (C): H 8.431 8.431 8.300 0.131 RESID 38 (S): HA 4.932 4.932 4.803 0.129 RESID 38 (S): H 9.681 9.681 8.915 0.766 RESID 39 (S): HA 4.673 4.673 4.522 0.151 RESID 39 (S): H 9.087 9.087 8.856 0.231 RESID 41 (C): HA 4.265 4.265 4.520 -0.255 RESID 41 (C): H 7.898 7.898 8.901 -1.003 RESID 42 (S): HA 4.580 4.580 4.568 0.012 RESID 42 (S): H 8.385 8.385 8.629 -0.244 RESID 43 (E): HA 4.615 4.615 4.068 0.547 RESID 43 (E): H 8.790 8.790 8.565 0.225 RESID 44 (T): HA 4.721 4.721 4.599 0.121 RESID 44 (T): H 8.954 8.954 8.647 0.307 RESID 45 (E): HA 4.056 4.056 3.935 0.121 RESID 45 (E): H 8.903 8.903 8.837 0.066 RESID 46 (N): HA 4.847 4.847 4.599 0.248 RESID 46 (N): H 7.957 7.957 8.008 -0.051 RESID 47 (N): HA 5.360 5.360 4.940 0.420 RESID 47 (N): H 7.729 7.729 8.194 -0.465 RESID 48 (K): HA 4.782 4.782 4.884 -0.102 RESID 48 (K): H 8.600 8.600 7.847 0.753 RESID 49 (C): HA 5.517 5.517 5.679 -0.162 RESID 49 (C): H 9.048 9.048 8.468 0.580 RESID 50 (C): HA 5.216 5.216 4.990 0.226 RESID 50 (C): H 9.342 9.342 9.492 -0.150 RESID 51 (S): HA 4.948 4.948 5.106 -0.158 RESID 51 (S): H 9.182 9.182 8.856 0.326 RESID 52 (T): HA 4.639 4.639 4.645 -0.006 RESID 52 (T): H 7.570 7.570 7.574 -0.004 RESID 53 (D): HA 4.608 4.608 5.357 -0.749 RESID 53 (D): H 7.844 7.844 8.416 -0.572 RESID 54 (R): HA 4.182 4.182 4.072 0.110 RESID 54 (R): H 8.146 8.146 8.275 -0.129 RESID 55 (C): HA 4.526 4.526 4.617 -0.091 RESID 55 (C): H 7.899 7.899 8.477 -0.578 RESID 56 (N): HA 4.687 4.687 4.411 0.276 RESID 56 (N): H 8.751 8.751 8.689 0.062 N HA C CA CB H RESID 3 (C): ----- 0.198 ----- ----- ----- -0.493 RESID 4 (Y): ----- -0.691 ----- ----- ----- 1.162 RESID 5 (Q): ----- -0.070 ----- ----- ----- 1.133 RESID 6 (H): ----- -0.271 ----- ----- ----- 0.286 RESID 7 (G): ----- ----- ----- ----- ----- -0.243 RESID 8 (K): ----- 0.067 ----- ----- ----- -0.301 RESID 9 (V): ----- -0.249 ----- ----- ----- 0.173 RESID 10 (V): ----- 0.106 ----- ----- ----- 0.106 RESID 11 (T): ----- -0.231 ----- ----- ----- 0.104 RESID 12 (C): ----- 0.411 ----- ----- ----- 0.691 RESID 13 (H): ----- -0.755 ----- ----- ----- 1.352 RESID 14 (R): ----- 0.524 ----- ----- ----- 0.526 RESID 15 (D): ----- 0.065 ----- ----- ----- 0.120 RESID 16 (M): ----- 0.139 ----- ----- ----- 0.363 RESID 17 (K): ----- -0.093 ----- ----- ----- -0.447 RESID 18 (F): ----- 0.004 ----- ----- ----- 0.669 RESID 19 (C): ----- 0.998 ----- ----- ----- -0.168 RESID 20 (Y): ----- 0.553 ----- ----- ----- -0.428 RESID 21 (H): ----- 0.385 ----- ----- ----- -0.001 RESID 22 (N): ----- 0.535 ----- ----- ----- 0.467 RESID 23 (T): ----- -0.185 ----- ----- ----- -0.189 RESID 24 (G): ----- ----- ----- ----- ----- -0.038 RESID 25 (M): ----- 0.670 ----- ----- ----- 0.108 RESID 30 (L): ----- -0.174 ----- ----- ----- -0.146 RESID 31 (K): ----- 0.048 ----- ----- ----- -0.003 RESID 32 (L): ----- 0.134 ----- ----- ----- 0.018 RESID 33 (I): ----- 0.293 ----- ----- ----- -0.254 RESID 34 (L): ----- 0.109 ----- ----- ----- 0.206 RESID 35 (Q): ----- 0.196 ----- ----- ----- -0.014 RESID 36 (G): ----- ----- ----- ----- ----- -0.388 RESID 37 (C): ----- 0.288 ----- ----- ----- 0.131 RESID 38 (S): ----- 0.129 ----- ----- ----- 0.766 RESID 39 (S): ----- 0.151 ----- ----- ----- 0.231 RESID 41 (C): ----- -0.255 ----- ----- ----- -1.003 RESID 42 (S): ----- 0.012 ----- ----- ----- -0.244 RESID 43 (E): ----- 0.547 ----- ----- ----- 0.225 RESID 44 (T): ----- 0.121 ----- ----- ----- 0.307 RESID 45 (E): ----- 0.121 ----- ----- ----- 0.066 RESID 46 (N): ----- 0.248 ----- ----- ----- -0.051 RESID 47 (N): ----- 0.420 ----- ----- ----- -0.465 RESID 48 (K): ----- -0.102 ----- ----- ----- 0.753 RESID 49 (C): ----- -0.162 ----- ----- ----- 0.580 RESID 50 (C): ----- 0.226 ----- ----- ----- -0.150 RESID 51 (S): ----- -0.158 ----- ----- ----- 0.326 RESID 52 (T): ----- -0.006 ----- ----- ----- -0.004 RESID 53 (D): ----- -0.749 ----- ----- ----- -0.572 RESID 54 (R): ----- 0.110 ----- ----- ----- -0.129 RESID 55 (C): ----- -0.091 ----- ----- ----- -0.578 RESID 56 (N): ----- 0.276 ----- ----- ----- 0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 53 Average Difference: -0.089 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 50 Average Difference: -0.110 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.808 0.539 RESID 2 (K): H 8.293 8.293 7.806 0.487 RESID 3 (C): HA 4.901 4.901 4.621 0.280 RESID 3 (C): H 8.348 8.348 8.427 -0.079 RESID 4 (Y): HA 4.541 4.541 4.473 0.068 RESID 4 (Y): H 9.500 9.500 8.325 1.175 RESID 5 (Q): HA 4.328 4.328 4.383 -0.055 RESID 5 (Q): H 9.293 9.293 8.106 1.187 RESID 6 (H): HA 4.432 4.432 4.762 -0.330 RESID 6 (H): H 8.622 8.622 8.078 0.544 RESID 7 (G): H 8.394 8.394 8.660 -0.266 RESID 8 (K): HA 4.746 4.746 4.835 -0.089 RESID 8 (K): H 7.667 7.667 7.858 -0.191 RESID 9 (V): HA 3.808 3.808 3.402 0.406 RESID 9 (V): H 8.452 8.452 8.345 0.107 RESID 10 (V): HA 4.578 4.578 4.504 0.074 RESID 10 (V): H 8.907 8.907 8.620 0.287 RESID 11 (T): HA 4.395 4.395 4.378 0.017 RESID 11 (T): H 8.441 8.441 8.337 0.104 RESID 12 (C): HA 4.635 4.635 3.944 0.691 RESID 12 (C): H 8.864 8.864 7.937 0.927 RESID 13 (H): HA 3.989 3.989 4.326 -0.337 RESID 13 (H): H 9.706 9.706 8.154 1.552 RESID 14 (R): HA 4.384 4.384 4.114 0.270 RESID 14 (R): H 8.791 8.791 8.690 0.101 RESID 15 (D): HA 4.544 4.544 4.541 0.003 RESID 15 (D): H 7.956 7.956 8.216 -0.260 RESID 16 (M): HA 4.348 4.348 4.368 -0.020 RESID 16 (M): H 8.064 8.064 8.296 -0.232 RESID 17 (K): HA 4.249 4.249 4.189 0.060 RESID 17 (K): H 7.659 7.659 8.336 -0.677 RESID 18 (F): HA 5.046 5.046 4.910 0.136 RESID 18 (F): H 8.218 8.218 7.285 0.933 RESID 19 (C): HA 5.956 5.956 5.006 0.950 RESID 19 (C): H 9.289 9.289 8.950 0.339 RESID 20 (Y): HA 6.157 6.157 5.623 0.534 RESID 20 (Y): H 8.847 8.847 8.983 -0.136 RESID 21 (H): HA 5.154 5.154 4.829 0.325 RESID 21 (H): H 8.688 8.688 8.707 -0.019 RESID 22 (N): HA 5.767 5.767 5.079 0.688 RESID 22 (N): H 9.679 9.679 8.378 1.301 RESID 23 (T): HA 4.536 4.536 4.474 0.062 RESID 23 (T): H 8.501 8.501 9.208 -0.707 RESID 24 (G): H 8.549 8.549 8.754 -0.205 RESID 25 (M): HA 4.791 4.791 4.053 0.738 RESID 25 (M): H 8.306 8.306 8.249 0.057 RESID 30 (L): HA 4.376 4.376 4.589 -0.213 RESID 30 (L): H 7.637 7.637 8.226 -0.589 RESID 31 (K): HA 4.244 4.244 4.342 -0.098 RESID 31 (K): H 8.000 8.000 8.230 -0.230 RESID 32 (L): HA 4.431 4.431 4.138 0.293 RESID 32 (L): H 7.945 7.945 7.605 0.340 RESID 33 (I): HA 4.396 4.396 3.714 0.682 RESID 33 (I): H 8.204 8.204 8.014 0.190 RESID 34 (L): HA 4.750 4.750 4.544 0.206 RESID 34 (L): H 9.084 9.084 7.935 1.149 RESID 35 (Q): HA 4.524 4.524 4.311 0.213 RESID 35 (Q): H 8.010 8.010 7.574 0.436 RESID 36 (G): H 6.153 6.153 7.368 -1.215 RESID 37 (C): HA 5.810 5.810 5.569 0.241 RESID 37 (C): H 8.431 8.431 8.812 -0.381 RESID 38 (S): HA 4.932 4.932 4.720 0.212 RESID 38 (S): H 9.681 9.681 9.052 0.629 RESID 39 (S): HA 4.673 4.673 4.567 0.106 RESID 39 (S): H 9.087 9.087 9.081 0.006 RESID 41 (C): HA 4.265 4.265 4.171 0.094 RESID 41 (C): H 7.898 7.898 8.038 -0.140 RESID 42 (S): HA 4.580 4.580 4.447 0.133 RESID 42 (S): H 8.385 8.385 8.477 -0.092 RESID 43 (E): HA 4.615 4.615 4.124 0.491 RESID 43 (E): H 8.790 8.790 8.243 0.547 RESID 44 (T): HA 4.721 4.721 4.464 0.257 RESID 44 (T): H 8.954 8.954 8.444 0.510 RESID 45 (E): HA 4.056 4.056 3.935 0.121 RESID 45 (E): H 8.903 8.903 8.802 0.101 RESID 46 (N): HA 4.847 4.847 4.558 0.289 RESID 46 (N): H 7.957 7.957 8.225 -0.268 RESID 47 (N): HA 5.360 5.360 4.996 0.364 RESID 47 (N): H 7.729 7.729 7.367 0.362 RESID 48 (K): HA 4.782 4.782 4.793 -0.011 RESID 48 (K): H 8.600 8.600 7.922 0.678 RESID 49 (C): HA 5.517 5.517 5.426 0.091 RESID 49 (C): H 9.048 9.048 8.667 0.381 RESID 50 (C): HA 5.216 5.216 4.818 0.398 RESID 50 (C): H 9.342 9.342 9.446 -0.104 RESID 51 (S): HA 4.948 4.948 4.818 0.130 RESID 51 (S): H 9.182 9.182 8.877 0.305 RESID 52 (T): HA 4.639 4.639 4.592 0.047 RESID 52 (T): H 7.570 7.570 7.446 0.124 RESID 53 (D): HA 4.608 4.608 4.699 -0.091 RESID 53 (D): H 7.844 7.844 8.591 -0.747 RESID 54 (R): HA 4.182 4.182 3.831 0.351 RESID 54 (R): H 8.146 8.146 8.566 -0.420 RESID 55 (C): HA 4.526 4.526 4.207 0.319 RESID 55 (C): H 7.899 7.899 8.191 -0.292 RESID 56 (N): HA 4.687 4.687 4.420 0.267 RESID 56 (N): H 8.751 8.751 8.234 0.517 N HA C CA CB H RESID 3 (C): ----- 0.280 ----- ----- ----- -0.079 RESID 4 (Y): ----- 0.068 ----- ----- ----- 1.175 RESID 5 (Q): ----- -0.055 ----- ----- ----- 1.187 RESID 6 (H): ----- -0.330 ----- ----- ----- 0.544 RESID 7 (G): ----- ----- ----- ----- ----- -0.266 RESID 8 (K): ----- -0.089 ----- ----- ----- -0.191 RESID 9 (V): ----- 0.406 ----- ----- ----- 0.107 RESID 10 (V): ----- 0.074 ----- ----- ----- 0.287 RESID 11 (T): ----- 0.017 ----- ----- ----- 0.104 RESID 12 (C): ----- 0.691 ----- ----- ----- 0.927 RESID 13 (H): ----- -0.337 ----- ----- ----- 1.552 RESID 14 (R): ----- 0.270 ----- ----- ----- 0.101 RESID 15 (D): ----- 0.003 ----- ----- ----- -0.260 RESID 16 (M): ----- -0.020 ----- ----- ----- -0.232 RESID 17 (K): ----- 0.060 ----- ----- ----- -0.677 RESID 18 (F): ----- 0.136 ----- ----- ----- 0.933 RESID 19 (C): ----- 0.950 ----- ----- ----- 0.339 RESID 20 (Y): ----- 0.534 ----- ----- ----- -0.136 RESID 21 (H): ----- 0.325 ----- ----- ----- -0.019 RESID 22 (N): ----- 0.688 ----- ----- ----- 1.301 RESID 23 (T): ----- 0.062 ----- ----- ----- -0.707 RESID 24 (G): ----- ----- ----- ----- ----- -0.205 RESID 25 (M): ----- 0.738 ----- ----- ----- 0.057 RESID 30 (L): ----- -0.213 ----- ----- ----- -0.589 RESID 31 (K): ----- -0.098 ----- ----- ----- -0.230 RESID 32 (L): ----- 0.293 ----- ----- ----- 0.340 RESID 33 (I): ----- 0.682 ----- ----- ----- 0.190 RESID 34 (L): ----- 0.206 ----- ----- ----- 1.149 RESID 35 (Q): ----- 0.213 ----- ----- ----- 0.436 RESID 36 (G): ----- ----- ----- ----- ----- -1.215 RESID 37 (C): ----- 0.241 ----- ----- ----- -0.381 RESID 38 (S): ----- 0.212 ----- ----- ----- 0.629 RESID 39 (S): ----- 0.106 ----- ----- ----- 0.006 RESID 41 (C): ----- 0.094 ----- ----- ----- -0.140 RESID 42 (S): ----- 0.133 ----- ----- ----- -0.092 RESID 43 (E): ----- 0.491 ----- ----- ----- 0.547 RESID 44 (T): ----- 0.257 ----- ----- ----- 0.510 RESID 45 (E): ----- 0.121 ----- ----- ----- 0.101 RESID 46 (N): ----- 0.289 ----- ----- ----- -0.268 RESID 47 (N): ----- 0.364 ----- ----- ----- 0.362 RESID 48 (K): ----- -0.011 ----- ----- ----- 0.678 RESID 49 (C): ----- 0.091 ----- ----- ----- 0.381 RESID 50 (C): ----- 0.398 ----- ----- ----- -0.104 RESID 51 (S): ----- 0.130 ----- ----- ----- 0.305 RESID 52 (T): ----- 0.047 ----- ----- ----- 0.124 RESID 53 (D): ----- -0.091 ----- ----- ----- -0.747 RESID 54 (R): ----- 0.351 ----- ----- ----- -0.420 RESID 55 (C): ----- 0.319 ----- ----- ----- -0.292 RESID 56 (N): ----- 0.267 ----- ----- ----- 0.517 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 53 Average Difference: -0.204 +/- 0.288 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: 0.589 ppm Count: 50 Average Difference: -0.162 +/- 0.572 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.521 0.826 RESID 2 (K): H 8.293 8.293 7.970 0.323 RESID 3 (C): HA 4.901 4.901 4.469 0.432 RESID 3 (C): H 8.348 8.348 8.428 -0.080 RESID 4 (Y): HA 4.541 4.541 4.868 -0.327 RESID 4 (Y): H 9.500 9.500 8.469 1.031 RESID 5 (Q): HA 4.328 4.328 4.212 0.116 RESID 5 (Q): H 9.293 9.293 7.876 1.417 RESID 6 (H): HA 4.432 4.432 4.757 -0.325 RESID 6 (H): H 8.622 8.622 7.679 0.943 RESID 7 (G): H 8.394 8.394 8.753 -0.359 RESID 8 (K): HA 4.746 4.746 4.901 -0.155 RESID 8 (K): H 7.667 7.667 7.827 -0.160 RESID 9 (V): HA 3.808 3.808 3.733 0.075 RESID 9 (V): H 8.452 8.452 8.292 0.160 RESID 10 (V): HA 4.578 4.578 4.521 0.057 RESID 10 (V): H 8.907 8.907 8.813 0.094 RESID 11 (T): HA 4.395 4.395 4.286 0.109 RESID 11 (T): H 8.441 8.441 8.338 0.103 RESID 12 (C): HA 4.635 4.635 4.490 0.145 RESID 12 (C): H 8.864 8.864 8.479 0.385 RESID 13 (H): HA 3.989 3.989 4.453 -0.464 RESID 13 (H): H 9.706 9.706 8.669 1.037 RESID 14 (R): HA 4.384 4.384 4.031 0.353 RESID 14 (R): H 8.791 8.791 8.090 0.701 RESID 15 (D): HA 4.544 4.544 4.495 0.049 RESID 15 (D): H 7.956 7.956 7.797 0.159 RESID 16 (M): HA 4.348 4.348 4.585 -0.237 RESID 16 (M): H 8.064 8.064 8.186 -0.122 RESID 17 (K): HA 4.249 4.249 4.455 -0.206 RESID 17 (K): H 7.659 7.659 8.551 -0.892 RESID 18 (F): HA 5.046 5.046 4.969 0.077 RESID 18 (F): H 8.218 8.218 7.775 0.443 RESID 19 (C): HA 5.956 5.956 5.248 0.708 RESID 19 (C): H 9.289 9.289 8.752 0.537 RESID 20 (Y): HA 6.157 6.157 5.173 0.984 RESID 20 (Y): H 8.847 8.847 9.327 -0.480 RESID 21 (H): HA 5.154 5.154 4.692 0.462 RESID 21 (H): H 8.688 8.688 8.533 0.155 RESID 22 (N): HA 5.767 5.767 5.229 0.538 RESID 22 (N): H 9.679 9.679 8.114 1.565 RESID 23 (T): HA 4.536 4.536 4.788 -0.252 RESID 23 (T): H 8.501 8.501 8.741 -0.240 RESID 24 (G): H 8.549 8.549 7.515 1.034 RESID 25 (M): HA 4.791 4.791 4.174 0.617 RESID 25 (M): H 8.306 8.306 8.234 0.072 RESID 30 (L): HA 4.376 4.376 4.134 0.242 RESID 30 (L): H 7.637 7.637 8.445 -0.808 RESID 31 (K): HA 4.244 4.244 4.489 -0.245 RESID 31 (K): H 8.000 8.000 8.463 -0.463 RESID 32 (L): HA 4.431 4.431 4.135 0.296 RESID 32 (L): H 7.945 7.945 7.820 0.125 RESID 33 (I): HA 4.396 4.396 4.220 0.176 RESID 33 (I): H 8.204 8.204 8.317 -0.113 RESID 34 (L): HA 4.750 4.750 4.783 -0.033 RESID 34 (L): H 9.084 9.084 8.879 0.205 RESID 35 (Q): HA 4.524 4.524 4.483 0.041 RESID 35 (Q): H 8.010 8.010 7.960 0.050 RESID 36 (G): H 6.153 6.153 7.399 -1.246 RESID 37 (C): HA 5.810 5.810 5.767 0.043 RESID 37 (C): H 8.431 8.431 8.571 -0.140 RESID 38 (S): HA 4.932 4.932 4.713 0.219 RESID 38 (S): H 9.681 9.681 9.017 0.664 RESID 39 (S): HA 4.673 4.673 4.624 0.049 RESID 39 (S): H 9.087 9.087 8.772 0.315 RESID 41 (C): HA 4.265 4.265 4.136 0.129 RESID 41 (C): H 7.898 7.898 8.196 -0.298 RESID 42 (S): HA 4.580 4.580 4.363 0.217 RESID 42 (S): H 8.385 8.385 8.774 -0.389 RESID 43 (E): HA 4.615 4.615 4.252 0.363 RESID 43 (E): H 8.790 8.790 8.120 0.670 RESID 44 (T): HA 4.721 4.721 4.497 0.224 RESID 44 (T): H 8.954 8.954 8.697 0.257 RESID 45 (E): HA 4.056 4.056 4.255 -0.199 RESID 45 (E): H 8.903 8.903 8.487 0.416 RESID 46 (N): HA 4.847 4.847 4.728 0.119 RESID 46 (N): H 7.957 7.957 8.366 -0.409 RESID 47 (N): HA 5.360 5.360 4.992 0.368 RESID 47 (N): H 7.729 7.729 8.211 -0.482 RESID 48 (K): HA 4.782 4.782 4.696 0.086 RESID 48 (K): H 8.600 8.600 7.760 0.840 RESID 49 (C): HA 5.517 5.517 5.331 0.186 RESID 49 (C): H 9.048 9.048 8.451 0.597 RESID 50 (C): HA 5.216 5.216 4.839 0.377 RESID 50 (C): H 9.342 9.342 9.390 -0.048 RESID 51 (S): HA 4.948 4.948 4.518 0.430 RESID 51 (S): H 9.182 9.182 8.741 0.441 RESID 52 (T): HA 4.639 4.639 4.438 0.201 RESID 52 (T): H 7.570 7.570 7.698 -0.128 RESID 53 (D): HA 4.608 4.608 4.347 0.261 RESID 53 (D): H 7.844 7.844 7.770 0.074 RESID 54 (R): HA 4.182 4.182 3.693 0.489 RESID 54 (R): H 8.146 8.146 8.379 -0.233 RESID 55 (C): HA 4.526 4.526 4.454 0.072 RESID 55 (C): H 7.899 7.899 8.064 -0.165 RESID 56 (N): HA 4.687 4.687 4.523 0.164 RESID 56 (N): H 8.751 8.751 8.391 0.360 N HA C CA CB H RESID 3 (C): ----- 0.432 ----- ----- ----- -0.080 RESID 4 (Y): ----- -0.327 ----- ----- ----- 1.031 RESID 5 (Q): ----- 0.116 ----- ----- ----- 1.417 RESID 6 (H): ----- -0.325 ----- ----- ----- 0.943 RESID 7 (G): ----- ----- ----- ----- ----- -0.359 RESID 8 (K): ----- -0.155 ----- ----- ----- -0.160 RESID 9 (V): ----- 0.075 ----- ----- ----- 0.160 RESID 10 (V): ----- 0.057 ----- ----- ----- 0.094 RESID 11 (T): ----- 0.109 ----- ----- ----- 0.103 RESID 12 (C): ----- 0.145 ----- ----- ----- 0.385 RESID 13 (H): ----- -0.464 ----- ----- ----- 1.037 RESID 14 (R): ----- 0.353 ----- ----- ----- 0.701 RESID 15 (D): ----- 0.049 ----- ----- ----- 0.159 RESID 16 (M): ----- -0.237 ----- ----- ----- -0.122 RESID 17 (K): ----- -0.206 ----- ----- ----- -0.892 RESID 18 (F): ----- 0.077 ----- ----- ----- 0.443 RESID 19 (C): ----- 0.708 ----- ----- ----- 0.537 RESID 20 (Y): ----- 0.984 ----- ----- ----- -0.480 RESID 21 (H): ----- 0.462 ----- ----- ----- 0.155 RESID 22 (N): ----- 0.538 ----- ----- ----- 1.565 RESID 23 (T): ----- -0.252 ----- ----- ----- -0.240 RESID 24 (G): ----- ----- ----- ----- ----- 1.034 RESID 25 (M): ----- 0.617 ----- ----- ----- 0.072 RESID 30 (L): ----- 0.242 ----- ----- ----- -0.808 RESID 31 (K): ----- -0.245 ----- ----- ----- -0.463 RESID 32 (L): ----- 0.296 ----- ----- ----- 0.125 RESID 33 (I): ----- 0.176 ----- ----- ----- -0.113 RESID 34 (L): ----- -0.033 ----- ----- ----- 0.205 RESID 35 (Q): ----- 0.041 ----- ----- ----- 0.050 RESID 36 (G): ----- ----- ----- ----- ----- -1.246 RESID 37 (C): ----- 0.043 ----- ----- ----- -0.140 RESID 38 (S): ----- 0.219 ----- ----- ----- 0.664 RESID 39 (S): ----- 0.049 ----- ----- ----- 0.315 RESID 41 (C): ----- 0.129 ----- ----- ----- -0.298 RESID 42 (S): ----- 0.217 ----- ----- ----- -0.389 RESID 43 (E): ----- 0.363 ----- ----- ----- 0.670 RESID 44 (T): ----- 0.224 ----- ----- ----- 0.257 RESID 45 (E): ----- -0.199 ----- ----- ----- 0.416 RESID 46 (N): ----- 0.119 ----- ----- ----- -0.409 RESID 47 (N): ----- 0.368 ----- ----- ----- -0.482 RESID 48 (K): ----- 0.086 ----- ----- ----- 0.840 RESID 49 (C): ----- 0.186 ----- ----- ----- 0.597 RESID 50 (C): ----- 0.377 ----- ----- ----- -0.048 RESID 51 (S): ----- 0.430 ----- ----- ----- 0.441 RESID 52 (T): ----- 0.201 ----- ----- ----- -0.128 RESID 53 (D): ----- 0.261 ----- ----- ----- 0.074 RESID 54 (R): ----- 0.489 ----- ----- ----- -0.233 RESID 55 (C): ----- 0.072 ----- ----- ----- -0.165 RESID 56 (N): ----- 0.164 ----- ----- ----- 0.360 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 53 Average Difference: -0.166 +/- 0.295 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: 0.583 ppm Count: 50 Average Difference: -0.158 +/- 0.567 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 5.141 0.206 RESID 2 (K): H 8.293 8.293 7.552 0.741 RESID 3 (C): HA 4.901 4.901 4.672 0.229 RESID 3 (C): H 8.348 8.348 8.874 -0.526 RESID 4 (Y): HA 4.541 4.541 4.564 -0.023 RESID 4 (Y): H 9.500 9.500 8.587 0.913 RESID 5 (Q): HA 4.328 4.328 4.440 -0.112 RESID 5 (Q): H 9.293 9.293 8.180 1.113 RESID 6 (H): HA 4.432 4.432 4.641 -0.209 RESID 6 (H): H 8.622 8.622 8.358 0.264 RESID 7 (G): H 8.394 8.394 8.385 0.009 RESID 8 (K): HA 4.746 4.746 4.510 0.236 RESID 8 (K): H 7.667 7.667 7.932 -0.265 RESID 9 (V): HA 3.808 3.808 3.441 0.367 RESID 9 (V): H 8.452 8.452 8.495 -0.043 RESID 10 (V): HA 4.578 4.578 4.240 0.338 RESID 10 (V): H 8.907 8.907 8.321 0.586 RESID 11 (T): HA 4.395 4.395 4.469 -0.074 RESID 11 (T): H 8.441 8.441 8.347 0.094 RESID 12 (C): HA 4.635 4.635 4.247 0.388 RESID 12 (C): H 8.864 8.864 7.864 1.000 RESID 13 (H): HA 3.989 3.989 4.669 -0.680 RESID 13 (H): H 9.706 9.706 8.287 1.419 RESID 14 (R): HA 4.384 4.384 3.816 0.568 RESID 14 (R): H 8.791 8.791 8.109 0.682 RESID 15 (D): HA 4.544 4.544 4.585 -0.041 RESID 15 (D): H 7.956 7.956 8.095 -0.139 RESID 16 (M): HA 4.348 4.348 4.458 -0.110 RESID 16 (M): H 8.064 8.064 7.876 0.188 RESID 17 (K): HA 4.249 4.249 4.424 -0.175 RESID 17 (K): H 7.659 7.659 8.224 -0.565 RESID 18 (F): HA 5.046 5.046 4.893 0.153 RESID 18 (F): H 8.218 8.218 8.326 -0.108 RESID 19 (C): HA 5.956 5.956 5.073 0.883 RESID 19 (C): H 9.289 9.289 9.009 0.280 RESID 20 (Y): HA 6.157 6.157 5.366 0.791 RESID 20 (Y): H 8.847 8.847 8.835 0.012 RESID 21 (H): HA 5.154 5.154 4.875 0.279 RESID 21 (H): H 8.688 8.688 8.445 0.243 RESID 22 (N): HA 5.767 5.767 4.728 1.039 RESID 22 (N): H 9.679 9.679 8.370 1.309 RESID 23 (T): HA 4.536 4.536 4.694 -0.158 RESID 23 (T): H 8.501 8.501 9.178 -0.677 RESID 24 (G): H 8.549 8.549 8.663 -0.114 RESID 25 (M): HA 4.791 4.791 4.768 0.023 RESID 25 (M): H 8.306 8.306 8.113 0.193 RESID 30 (L): HA 4.376 4.376 4.513 -0.137 RESID 30 (L): H 7.637 7.637 7.653 -0.016 RESID 31 (K): HA 4.244 4.244 4.014 0.230 RESID 31 (K): H 8.000 8.000 8.455 -0.455 RESID 32 (L): HA 4.431 4.431 4.291 0.140 RESID 32 (L): H 7.945 7.945 8.235 -0.290 RESID 33 (I): HA 4.396 4.396 4.295 0.101 RESID 33 (I): H 8.204 8.204 7.342 0.862 RESID 34 (L): HA 4.750 4.750 4.617 0.133 RESID 34 (L): H 9.084 9.084 8.660 0.424 RESID 35 (Q): HA 4.524 4.524 4.920 -0.396 RESID 35 (Q): H 8.010 8.010 7.911 0.099 RESID 36 (G): H 6.153 6.153 6.899 -0.746 RESID 37 (C): HA 5.810 5.810 5.424 0.386 RESID 37 (C): H 8.431 8.431 8.407 0.024 RESID 38 (S): HA 4.932 4.932 4.797 0.135 RESID 38 (S): H 9.681 9.681 8.997 0.684 RESID 39 (S): HA 4.673 4.673 4.909 -0.236 RESID 39 (S): H 9.087 9.087 9.080 0.007 RESID 41 (C): HA 4.265 4.265 4.477 -0.212 RESID 41 (C): H 7.898 7.898 8.126 -0.228 RESID 42 (S): HA 4.580 4.580 4.495 0.085 RESID 42 (S): H 8.385 8.385 8.467 -0.082 RESID 43 (E): HA 4.615 4.615 4.203 0.412 RESID 43 (E): H 8.790 8.790 8.305 0.485 RESID 44 (T): HA 4.721 4.721 4.389 0.332 RESID 44 (T): H 8.954 8.954 8.549 0.405 RESID 45 (E): HA 4.056 4.056 3.881 0.175 RESID 45 (E): H 8.903 8.903 8.879 0.024 RESID 46 (N): HA 4.847 4.847 4.669 0.178 RESID 46 (N): H 7.957 7.957 8.267 -0.310 RESID 47 (N): HA 5.360 5.360 5.012 0.348 RESID 47 (N): H 7.729 7.729 8.261 -0.532 RESID 48 (K): HA 4.782 4.782 4.723 0.059 RESID 48 (K): H 8.600 8.600 7.918 0.682 RESID 49 (C): HA 5.517 5.517 5.504 0.013 RESID 49 (C): H 9.048 9.048 8.576 0.472 RESID 50 (C): HA 5.216 5.216 4.728 0.488 RESID 50 (C): H 9.342 9.342 9.289 0.053 RESID 51 (S): HA 4.948 4.948 4.598 0.350 RESID 51 (S): H 9.182 9.182 8.789 0.393 RESID 52 (T): HA 4.639 4.639 4.520 0.119 RESID 52 (T): H 7.570 7.570 7.659 -0.089 RESID 53 (D): HA 4.608 4.608 4.897 -0.289 RESID 53 (D): H 7.844 7.844 8.287 -0.443 RESID 54 (R): HA 4.182 4.182 3.831 0.351 RESID 54 (R): H 8.146 8.146 8.268 -0.122 RESID 55 (C): HA 4.526 4.526 4.427 0.099 RESID 55 (C): H 7.899 7.899 8.673 -0.774 RESID 56 (N): HA 4.687 4.687 4.956 -0.269 RESID 56 (N): H 8.751 8.751 8.525 0.226 N HA C CA CB H RESID 3 (C): ----- 0.229 ----- ----- ----- -0.526 RESID 4 (Y): ----- -0.023 ----- ----- ----- 0.913 RESID 5 (Q): ----- -0.112 ----- ----- ----- 1.113 RESID 6 (H): ----- -0.209 ----- ----- ----- 0.264 RESID 7 (G): ----- ----- ----- ----- ----- 0.009 RESID 8 (K): ----- 0.236 ----- ----- ----- -0.265 RESID 9 (V): ----- 0.367 ----- ----- ----- -0.043 RESID 10 (V): ----- 0.338 ----- ----- ----- 0.586 RESID 11 (T): ----- -0.074 ----- ----- ----- 0.094 RESID 12 (C): ----- 0.388 ----- ----- ----- 1.000 RESID 13 (H): ----- -0.680 ----- ----- ----- 1.419 RESID 14 (R): ----- 0.568 ----- ----- ----- 0.682 RESID 15 (D): ----- -0.041 ----- ----- ----- -0.139 RESID 16 (M): ----- -0.110 ----- ----- ----- 0.188 RESID 17 (K): ----- -0.175 ----- ----- ----- -0.565 RESID 18 (F): ----- 0.153 ----- ----- ----- -0.108 RESID 19 (C): ----- 0.883 ----- ----- ----- 0.280 RESID 20 (Y): ----- 0.791 ----- ----- ----- 0.012 RESID 21 (H): ----- 0.279 ----- ----- ----- 0.243 RESID 22 (N): ----- 1.039 ----- ----- ----- 1.309 RESID 23 (T): ----- -0.158 ----- ----- ----- -0.677 RESID 24 (G): ----- ----- ----- ----- ----- -0.114 RESID 25 (M): ----- 0.023 ----- ----- ----- 0.193 RESID 30 (L): ----- -0.137 ----- ----- ----- -0.016 RESID 31 (K): ----- 0.230 ----- ----- ----- -0.455 RESID 32 (L): ----- 0.140 ----- ----- ----- -0.290 RESID 33 (I): ----- 0.101 ----- ----- ----- 0.862 RESID 34 (L): ----- 0.133 ----- ----- ----- 0.424 RESID 35 (Q): ----- -0.396 ----- ----- ----- 0.099 RESID 36 (G): ----- ----- ----- ----- ----- -0.746 RESID 37 (C): ----- 0.386 ----- ----- ----- 0.024 RESID 38 (S): ----- 0.135 ----- ----- ----- 0.684 RESID 39 (S): ----- -0.236 ----- ----- ----- 0.007 RESID 41 (C): ----- -0.212 ----- ----- ----- -0.228 RESID 42 (S): ----- 0.085 ----- ----- ----- -0.082 RESID 43 (E): ----- 0.412 ----- ----- ----- 0.485 RESID 44 (T): ----- 0.332 ----- ----- ----- 0.405 RESID 45 (E): ----- 0.175 ----- ----- ----- 0.024 RESID 46 (N): ----- 0.178 ----- ----- ----- -0.310 RESID 47 (N): ----- 0.348 ----- ----- ----- -0.532 RESID 48 (K): ----- 0.059 ----- ----- ----- 0.682 RESID 49 (C): ----- 0.013 ----- ----- ----- 0.472 RESID 50 (C): ----- 0.488 ----- ----- ----- 0.053 RESID 51 (S): ----- 0.350 ----- ----- ----- 0.393 RESID 52 (T): ----- 0.119 ----- ----- ----- -0.089 RESID 53 (D): ----- -0.289 ----- ----- ----- -0.443 RESID 54 (R): ----- 0.351 ----- ----- ----- -0.122 RESID 55 (C): ----- 0.099 ----- ----- ----- -0.774 RESID 56 (N): ----- -0.269 ----- ----- ----- 0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 53 Average Difference: -0.137 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 50 Average Difference: -0.147 +/- 0.522 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 5.283 0.064 RESID 2 (K): H 8.293 8.293 7.559 0.734 RESID 3 (C): HA 4.901 4.901 4.759 0.142 RESID 3 (C): H 8.348 8.348 8.923 -0.575 RESID 4 (Y): HA 4.541 4.541 5.198 -0.657 RESID 4 (Y): H 9.500 9.500 8.669 0.831 RESID 5 (Q): HA 4.328 4.328 4.177 0.151 RESID 5 (Q): H 9.293 9.293 8.249 1.044 RESID 6 (H): HA 4.432 4.432 4.721 -0.289 RESID 6 (H): H 8.622 8.622 8.039 0.583 RESID 7 (G): H 8.394 8.394 8.672 -0.278 RESID 8 (K): HA 4.746 4.746 4.723 0.023 RESID 8 (K): H 7.667 7.667 7.760 -0.093 RESID 9 (V): HA 3.808 3.808 4.126 -0.318 RESID 9 (V): H 8.452 8.452 8.227 0.225 RESID 10 (V): HA 4.578 4.578 4.449 0.129 RESID 10 (V): H 8.907 8.907 8.705 0.202 RESID 11 (T): HA 4.395 4.395 4.615 -0.220 RESID 11 (T): H 8.441 8.441 8.218 0.223 RESID 12 (C): HA 4.635 4.635 4.236 0.399 RESID 12 (C): H 8.864 8.864 8.223 0.641 RESID 13 (H): HA 3.989 3.989 4.693 -0.704 RESID 13 (H): H 9.706 9.706 8.416 1.290 RESID 14 (R): HA 4.384 4.384 3.927 0.457 RESID 14 (R): H 8.791 8.791 8.606 0.185 RESID 15 (D): HA 4.544 4.544 4.460 0.084 RESID 15 (D): H 7.956 7.956 7.825 0.131 RESID 16 (M): HA 4.348 4.348 4.479 -0.131 RESID 16 (M): H 8.064 8.064 7.711 0.353 RESID 17 (K): HA 4.249 4.249 4.391 -0.142 RESID 17 (K): H 7.659 7.659 8.459 -0.800 RESID 18 (F): HA 5.046 5.046 4.879 0.167 RESID 18 (F): H 8.218 8.218 7.739 0.479 RESID 19 (C): HA 5.956 5.956 4.839 1.117 RESID 19 (C): H 9.289 9.289 9.493 -0.204 RESID 20 (Y): HA 6.157 6.157 5.059 1.098 RESID 20 (Y): H 8.847 8.847 8.889 -0.042 RESID 21 (H): HA 5.154 5.154 4.883 0.271 RESID 21 (H): H 8.688 8.688 8.606 0.082 RESID 22 (N): HA 5.767 5.767 4.920 0.847 RESID 22 (N): H 9.679 9.679 8.357 1.322 RESID 23 (T): HA 4.536 4.536 4.611 -0.075 RESID 23 (T): H 8.501 8.501 8.878 -0.377 RESID 24 (G): H 8.549 8.549 8.358 0.191 RESID 25 (M): HA 4.791 4.791 4.592 0.199 RESID 25 (M): H 8.306 8.306 8.289 0.017 RESID 30 (L): HA 4.376 4.376 4.467 -0.091 RESID 30 (L): H 7.637 7.637 7.842 -0.205 RESID 31 (K): HA 4.244 4.244 4.371 -0.127 RESID 31 (K): H 8.000 8.000 8.289 -0.289 RESID 32 (L): HA 4.431 4.431 4.381 0.050 RESID 32 (L): H 7.945 7.945 8.062 -0.117 RESID 33 (I): HA 4.396 4.396 4.330 0.066 RESID 33 (I): H 8.204 8.204 7.583 0.621 RESID 34 (L): HA 4.750 4.750 4.671 0.079 RESID 34 (L): H 9.084 9.084 8.711 0.373 RESID 35 (Q): HA 4.524 4.524 4.625 -0.101 RESID 35 (Q): H 8.010 8.010 7.950 0.060 RESID 36 (G): H 6.153 6.153 7.219 -1.066 RESID 37 (C): HA 5.810 5.810 5.363 0.447 RESID 37 (C): H 8.431 8.431 8.691 -0.260 RESID 38 (S): HA 4.932 4.932 4.731 0.201 RESID 38 (S): H 9.681 9.681 9.092 0.589 RESID 39 (S): HA 4.673 4.673 4.845 -0.172 RESID 39 (S): H 9.087 9.087 8.678 0.409 RESID 41 (C): HA 4.265 4.265 4.306 -0.041 RESID 41 (C): H 7.898 7.898 8.144 -0.246 RESID 42 (S): HA 4.580 4.580 4.359 0.221 RESID 42 (S): H 8.385 8.385 8.370 0.015 RESID 43 (E): HA 4.615 4.615 4.136 0.479 RESID 43 (E): H 8.790 8.790 7.974 0.816 RESID 44 (T): HA 4.721 4.721 4.547 0.174 RESID 44 (T): H 8.954 8.954 8.636 0.318 RESID 45 (E): HA 4.056 4.056 4.125 -0.069 RESID 45 (E): H 8.903 8.903 8.801 0.102 RESID 46 (N): HA 4.847 4.847 4.756 0.091 RESID 46 (N): H 7.957 7.957 8.207 -0.250 RESID 47 (N): HA 5.360 5.360 5.047 0.313 RESID 47 (N): H 7.729 7.729 7.850 -0.121 RESID 48 (K): HA 4.782 4.782 4.637 0.145 RESID 48 (K): H 8.600 8.600 7.868 0.732 RESID 49 (C): HA 5.517 5.517 5.435 0.082 RESID 49 (C): H 9.048 9.048 8.380 0.668 RESID 50 (C): HA 5.216 5.216 5.033 0.183 RESID 50 (C): H 9.342 9.342 9.552 -0.210 RESID 51 (S): HA 4.948 4.948 4.702 0.246 RESID 51 (S): H 9.182 9.182 8.758 0.424 RESID 52 (T): HA 4.639 4.639 4.536 0.103 RESID 52 (T): H 7.570 7.570 7.827 -0.257 RESID 53 (D): HA 4.608 4.608 4.388 0.220 RESID 53 (D): H 7.844 7.844 8.041 -0.197 RESID 54 (R): HA 4.182 4.182 3.853 0.329 RESID 54 (R): H 8.146 8.146 8.684 -0.538 RESID 55 (C): HA 4.526 4.526 4.396 0.130 RESID 55 (C): H 7.899 7.899 8.464 -0.565 RESID 56 (N): HA 4.687 4.687 4.829 -0.142 RESID 56 (N): H 8.751 8.751 8.496 0.255 N HA C CA CB H RESID 3 (C): ----- 0.142 ----- ----- ----- -0.575 RESID 4 (Y): ----- -0.657 ----- ----- ----- 0.831 RESID 5 (Q): ----- 0.151 ----- ----- ----- 1.044 RESID 6 (H): ----- -0.289 ----- ----- ----- 0.583 RESID 7 (G): ----- ----- ----- ----- ----- -0.278 RESID 8 (K): ----- 0.023 ----- ----- ----- -0.093 RESID 9 (V): ----- -0.318 ----- ----- ----- 0.225 RESID 10 (V): ----- 0.129 ----- ----- ----- 0.202 RESID 11 (T): ----- -0.220 ----- ----- ----- 0.223 RESID 12 (C): ----- 0.399 ----- ----- ----- 0.641 RESID 13 (H): ----- -0.704 ----- ----- ----- 1.290 RESID 14 (R): ----- 0.457 ----- ----- ----- 0.185 RESID 15 (D): ----- 0.084 ----- ----- ----- 0.131 RESID 16 (M): ----- -0.131 ----- ----- ----- 0.353 RESID 17 (K): ----- -0.142 ----- ----- ----- -0.800 RESID 18 (F): ----- 0.167 ----- ----- ----- 0.479 RESID 19 (C): ----- 1.117 ----- ----- ----- -0.204 RESID 20 (Y): ----- 1.098 ----- ----- ----- -0.042 RESID 21 (H): ----- 0.271 ----- ----- ----- 0.082 RESID 22 (N): ----- 0.847 ----- ----- ----- 1.322 RESID 23 (T): ----- -0.075 ----- ----- ----- -0.377 RESID 24 (G): ----- ----- ----- ----- ----- 0.191 RESID 25 (M): ----- 0.199 ----- ----- ----- 0.017 RESID 30 (L): ----- -0.091 ----- ----- ----- -0.205 RESID 31 (K): ----- -0.127 ----- ----- ----- -0.289 RESID 32 (L): ----- 0.050 ----- ----- ----- -0.117 RESID 33 (I): ----- 0.066 ----- ----- ----- 0.621 RESID 34 (L): ----- 0.079 ----- ----- ----- 0.373 RESID 35 (Q): ----- -0.101 ----- ----- ----- 0.060 RESID 36 (G): ----- ----- ----- ----- ----- -1.066 RESID 37 (C): ----- 0.447 ----- ----- ----- -0.260 RESID 38 (S): ----- 0.201 ----- ----- ----- 0.589 RESID 39 (S): ----- -0.172 ----- ----- ----- 0.409 RESID 41 (C): ----- -0.041 ----- ----- ----- -0.246 RESID 42 (S): ----- 0.221 ----- ----- ----- 0.015 RESID 43 (E): ----- 0.479 ----- ----- ----- 0.816 RESID 44 (T): ----- 0.174 ----- ----- ----- 0.318 RESID 45 (E): ----- -0.069 ----- ----- ----- 0.102 RESID 46 (N): ----- 0.091 ----- ----- ----- -0.250 RESID 47 (N): ----- 0.313 ----- ----- ----- -0.121 RESID 48 (K): ----- 0.145 ----- ----- ----- 0.732 RESID 49 (C): ----- 0.082 ----- ----- ----- 0.668 RESID 50 (C): ----- 0.183 ----- ----- ----- -0.210 RESID 51 (S): ----- 0.246 ----- ----- ----- 0.424 RESID 52 (T): ----- 0.103 ----- ----- ----- -0.257 RESID 53 (D): ----- 0.220 ----- ----- ----- -0.197 RESID 54 (R): ----- 0.329 ----- ----- ----- -0.538 RESID 55 (C): ----- 0.130 ----- ----- ----- -0.565 RESID 56 (N): ----- -0.142 ----- ----- ----- 0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 53 Average Difference: -0.126 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 50 Average Difference: -0.145 +/- 0.506 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.721 0.626 RESID 2 (K): H 8.293 8.293 7.990 0.303 RESID 3 (C): HA 4.901 4.901 4.597 0.304 RESID 3 (C): H 8.348 8.348 8.797 -0.449 RESID 4 (Y): HA 4.541 4.541 4.698 -0.157 RESID 4 (Y): H 9.500 9.500 8.559 0.941 RESID 5 (Q): HA 4.328 4.328 4.386 -0.058 RESID 5 (Q): H 9.293 9.293 8.003 1.290 RESID 6 (H): HA 4.432 4.432 4.794 -0.362 RESID 6 (H): H 8.622 8.622 7.907 0.715 RESID 7 (G): H 8.394 8.394 8.783 -0.389 RESID 8 (K): HA 4.746 4.746 4.890 -0.144 RESID 8 (K): H 7.667 7.667 7.823 -0.156 RESID 9 (V): HA 3.808 3.808 3.436 0.372 RESID 9 (V): H 8.452 8.452 8.541 -0.089 RESID 10 (V): HA 4.578 4.578 4.586 -0.008 RESID 10 (V): H 8.907 8.907 8.644 0.263 RESID 11 (T): HA 4.395 4.395 4.494 -0.099 RESID 11 (T): H 8.441 8.441 8.177 0.264 RESID 12 (C): HA 4.635 4.635 4.053 0.582 RESID 12 (C): H 8.864 8.864 8.229 0.635 RESID 13 (H): HA 3.989 3.989 4.251 -0.262 RESID 13 (H): H 9.706 9.706 8.530 1.176 RESID 14 (R): HA 4.384 4.384 4.085 0.299 RESID 14 (R): H 8.791 8.791 8.509 0.282 RESID 15 (D): HA 4.544 4.544 4.609 -0.065 RESID 15 (D): H 7.956 7.956 8.267 -0.311 RESID 16 (M): HA 4.348 4.348 4.478 -0.130 RESID 16 (M): H 8.064 8.064 8.070 -0.006 RESID 17 (K): HA 4.249 4.249 4.354 -0.105 RESID 17 (K): H 7.659 7.659 8.489 -0.830 RESID 18 (F): HA 5.046 5.046 5.200 -0.154 RESID 18 (F): H 8.218 8.218 7.722 0.496 RESID 19 (C): HA 5.956 5.956 5.300 0.656 RESID 19 (C): H 9.289 9.289 9.336 -0.047 RESID 20 (Y): HA 6.157 6.157 5.213 0.944 RESID 20 (Y): H 8.847 8.847 9.096 -0.249 RESID 21 (H): HA 5.154 5.154 5.031 0.123 RESID 21 (H): H 8.688 8.688 7.747 0.941 RESID 22 (N): HA 5.767 5.767 5.086 0.681 RESID 22 (N): H 9.679 9.679 7.980 1.699 RESID 23 (T): HA 4.536 4.536 4.621 -0.085 RESID 23 (T): H 8.501 8.501 8.993 -0.492 RESID 24 (G): H 8.549 8.549 7.732 0.817 RESID 25 (M): HA 4.791 4.791 4.915 -0.124 RESID 25 (M): H 8.306 8.306 8.328 -0.022 RESID 30 (L): HA 4.376 4.376 3.824 0.552 RESID 30 (L): H 7.637 7.637 8.465 -0.828 RESID 31 (K): HA 4.244 4.244 4.276 -0.032 RESID 31 (K): H 8.000 8.000 8.021 -0.021 RESID 32 (L): HA 4.431 4.431 4.423 0.008 RESID 32 (L): H 7.945 7.945 7.675 0.270 RESID 33 (I): HA 4.396 4.396 3.929 0.467 RESID 33 (I): H 8.204 8.204 7.810 0.394 RESID 34 (L): HA 4.750 4.750 4.711 0.039 RESID 34 (L): H 9.084 9.084 8.459 0.625 RESID 35 (Q): HA 4.524 4.524 4.662 -0.138 RESID 35 (Q): H 8.010 8.010 8.082 -0.072 RESID 36 (G): H 6.153 6.153 7.173 -1.020 RESID 37 (C): HA 5.810 5.810 5.716 0.094 RESID 37 (C): H 8.431 8.431 8.817 -0.386 RESID 38 (S): HA 4.932 4.932 4.904 0.028 RESID 38 (S): H 9.681 9.681 8.979 0.702 RESID 39 (S): HA 4.673 4.673 4.890 -0.217 RESID 39 (S): H 9.087 9.087 8.724 0.363 RESID 41 (C): HA 4.265 4.265 4.155 0.110 RESID 41 (C): H 7.898 7.898 7.604 0.294 RESID 42 (S): HA 4.580 4.580 4.474 0.106 RESID 42 (S): H 8.385 8.385 8.606 -0.221 RESID 43 (E): HA 4.615 4.615 4.058 0.557 RESID 43 (E): H 8.790 8.790 7.822 0.968 RESID 44 (T): HA 4.721 4.721 4.487 0.234 RESID 44 (T): H 8.954 8.954 8.541 0.413 RESID 45 (E): HA 4.056 4.056 4.125 -0.069 RESID 45 (E): H 8.903 8.903 8.659 0.244 RESID 46 (N): HA 4.847 4.847 4.582 0.265 RESID 46 (N): H 7.957 7.957 8.309 -0.352 RESID 47 (N): HA 5.360 5.360 5.210 0.150 RESID 47 (N): H 7.729 7.729 7.729 -0.000 RESID 48 (K): HA 4.782 4.782 4.590 0.192 RESID 48 (K): H 8.600 8.600 7.801 0.799 RESID 49 (C): HA 5.517 5.517 5.392 0.125 RESID 49 (C): H 9.048 9.048 8.169 0.879 RESID 50 (C): HA 5.216 5.216 4.988 0.228 RESID 50 (C): H 9.342 9.342 9.426 -0.084 RESID 51 (S): HA 4.948 4.948 4.798 0.150 RESID 51 (S): H 9.182 9.182 8.916 0.266 RESID 52 (T): HA 4.639 4.639 4.492 0.147 RESID 52 (T): H 7.570 7.570 7.334 0.236 RESID 53 (D): HA 4.608 4.608 4.836 -0.228 RESID 53 (D): H 7.844 7.844 8.359 -0.515 RESID 54 (R): HA 4.182 4.182 3.703 0.479 RESID 54 (R): H 8.146 8.146 8.583 -0.437 RESID 55 (C): HA 4.526 4.526 4.284 0.242 RESID 55 (C): H 7.899 7.899 8.430 -0.531 RESID 56 (N): HA 4.687 4.687 4.263 0.424 RESID 56 (N): H 8.751 8.751 8.284 0.467 N HA C CA CB H RESID 3 (C): ----- 0.304 ----- ----- ----- -0.449 RESID 4 (Y): ----- -0.157 ----- ----- ----- 0.941 RESID 5 (Q): ----- -0.058 ----- ----- ----- 1.290 RESID 6 (H): ----- -0.362 ----- ----- ----- 0.715 RESID 7 (G): ----- ----- ----- ----- ----- -0.389 RESID 8 (K): ----- -0.144 ----- ----- ----- -0.156 RESID 9 (V): ----- 0.372 ----- ----- ----- -0.089 RESID 10 (V): ----- -0.008 ----- ----- ----- 0.263 RESID 11 (T): ----- -0.099 ----- ----- ----- 0.264 RESID 12 (C): ----- 0.582 ----- ----- ----- 0.635 RESID 13 (H): ----- -0.262 ----- ----- ----- 1.176 RESID 14 (R): ----- 0.299 ----- ----- ----- 0.282 RESID 15 (D): ----- -0.065 ----- ----- ----- -0.311 RESID 16 (M): ----- -0.130 ----- ----- ----- -0.006 RESID 17 (K): ----- -0.105 ----- ----- ----- -0.830 RESID 18 (F): ----- -0.154 ----- ----- ----- 0.496 RESID 19 (C): ----- 0.656 ----- ----- ----- -0.047 RESID 20 (Y): ----- 0.944 ----- ----- ----- -0.249 RESID 21 (H): ----- 0.123 ----- ----- ----- 0.941 RESID 22 (N): ----- 0.681 ----- ----- ----- 1.699 RESID 23 (T): ----- -0.085 ----- ----- ----- -0.492 RESID 24 (G): ----- ----- ----- ----- ----- 0.817 RESID 25 (M): ----- -0.124 ----- ----- ----- -0.022 RESID 30 (L): ----- 0.552 ----- ----- ----- -0.828 RESID 31 (K): ----- -0.032 ----- ----- ----- -0.021 RESID 32 (L): ----- 0.008 ----- ----- ----- 0.270 RESID 33 (I): ----- 0.467 ----- ----- ----- 0.394 RESID 34 (L): ----- 0.039 ----- ----- ----- 0.625 RESID 35 (Q): ----- -0.138 ----- ----- ----- -0.072 RESID 36 (G): ----- ----- ----- ----- ----- -1.020 RESID 37 (C): ----- 0.094 ----- ----- ----- -0.386 RESID 38 (S): ----- 0.028 ----- ----- ----- 0.702 RESID 39 (S): ----- -0.217 ----- ----- ----- 0.363 RESID 41 (C): ----- 0.110 ----- ----- ----- 0.294 RESID 42 (S): ----- 0.106 ----- ----- ----- -0.221 RESID 43 (E): ----- 0.557 ----- ----- ----- 0.968 RESID 44 (T): ----- 0.234 ----- ----- ----- 0.413 RESID 45 (E): ----- -0.069 ----- ----- ----- 0.244 RESID 46 (N): ----- 0.265 ----- ----- ----- -0.352 RESID 47 (N): ----- 0.150 ----- ----- ----- -0.000 RESID 48 (K): ----- 0.192 ----- ----- ----- 0.799 RESID 49 (C): ----- 0.125 ----- ----- ----- 0.879 RESID 50 (C): ----- 0.228 ----- ----- ----- -0.084 RESID 51 (S): ----- 0.150 ----- ----- ----- 0.266 RESID 52 (T): ----- 0.147 ----- ----- ----- 0.236 RESID 53 (D): ----- -0.228 ----- ----- ----- -0.515 RESID 54 (R): ----- 0.479 ----- ----- ----- -0.437 RESID 55 (C): ----- 0.242 ----- ----- ----- -0.531 RESID 56 (N): ----- 0.424 ----- ----- ----- 0.467 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 53 Average Difference: -0.145 +/- 0.306 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: 0.606 ppm Count: 50 Average Difference: -0.185 +/- 0.583 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.794 0.553 RESID 2 (K): H 8.293 8.293 7.979 0.314 RESID 3 (C): HA 4.901 4.901 4.528 0.373 RESID 3 (C): H 8.348 8.348 8.497 -0.149 RESID 4 (Y): HA 4.541 4.541 4.441 0.100 RESID 4 (Y): H 9.500 9.500 8.606 0.894 RESID 5 (Q): HA 4.328 4.328 4.179 0.149 RESID 5 (Q): H 9.293 9.293 7.800 1.493 RESID 6 (H): HA 4.432 4.432 4.676 -0.244 RESID 6 (H): H 8.622 8.622 8.199 0.423 RESID 7 (G): H 8.394 8.394 8.196 0.198 RESID 8 (K): HA 4.746 4.746 4.795 -0.049 RESID 8 (K): H 7.667 7.667 7.888 -0.221 RESID 9 (V): HA 3.808 3.808 3.468 0.340 RESID 9 (V): H 8.452 8.452 8.445 0.007 RESID 10 (V): HA 4.578 4.578 4.574 0.004 RESID 10 (V): H 8.907 8.907 8.763 0.144 RESID 11 (T): HA 4.395 4.395 4.508 -0.113 RESID 11 (T): H 8.441 8.441 8.291 0.150 RESID 12 (C): HA 4.635 4.635 4.433 0.202 RESID 12 (C): H 8.864 8.864 8.351 0.513 RESID 13 (H): HA 3.989 3.989 4.462 -0.473 RESID 13 (H): H 9.706 9.706 8.766 0.940 RESID 14 (R): HA 4.384 4.384 4.279 0.105 RESID 14 (R): H 8.791 8.791 8.484 0.307 RESID 15 (D): HA 4.544 4.544 4.724 -0.180 RESID 15 (D): H 7.956 7.956 8.474 -0.518 RESID 16 (M): HA 4.348 4.348 4.689 -0.341 RESID 16 (M): H 8.064 8.064 7.919 0.145 RESID 17 (K): HA 4.249 4.249 4.409 -0.160 RESID 17 (K): H 7.659 7.659 8.343 -0.684 RESID 18 (F): HA 5.046 5.046 5.054 -0.008 RESID 18 (F): H 8.218 8.218 7.865 0.353 RESID 19 (C): HA 5.956 5.956 4.782 1.174 RESID 19 (C): H 9.289 9.289 8.765 0.524 RESID 20 (Y): HA 6.157 6.157 5.662 0.495 RESID 20 (Y): H 8.847 8.847 8.842 0.005 RESID 21 (H): HA 5.154 5.154 4.947 0.207 RESID 21 (H): H 8.688 8.688 8.765 -0.077 RESID 22 (N): HA 5.767 5.767 4.852 0.915 RESID 22 (N): H 9.679 9.679 8.972 0.707 RESID 23 (T): HA 4.536 4.536 4.731 -0.195 RESID 23 (T): H 8.501 8.501 9.008 -0.507 RESID 24 (G): H 8.549 8.549 7.583 0.966 RESID 25 (M): HA 4.791 4.791 4.494 0.297 RESID 25 (M): H 8.306 8.306 8.335 -0.029 RESID 30 (L): HA 4.376 4.376 4.073 0.303 RESID 30 (L): H 7.637 7.637 7.972 -0.335 RESID 31 (K): HA 4.244 4.244 4.455 -0.211 RESID 31 (K): H 8.000 8.000 8.902 -0.902 RESID 32 (L): HA 4.431 4.431 4.600 -0.169 RESID 32 (L): H 7.945 7.945 8.068 -0.123 RESID 33 (I): HA 4.396 4.396 4.406 -0.010 RESID 33 (I): H 8.204 8.204 8.263 -0.059 RESID 34 (L): HA 4.750 4.750 4.620 0.130 RESID 34 (L): H 9.084 9.084 8.558 0.526 RESID 35 (Q): HA 4.524 4.524 4.110 0.414 RESID 35 (Q): H 8.010 8.010 7.576 0.434 RESID 36 (G): H 6.153 6.153 6.970 -0.817 RESID 37 (C): HA 5.810 5.810 5.311 0.499 RESID 37 (C): H 8.431 8.431 8.388 0.043 RESID 38 (S): HA 4.932 4.932 4.974 -0.042 RESID 38 (S): H 9.681 9.681 9.072 0.609 RESID 39 (S): HA 4.673 4.673 4.807 -0.134 RESID 39 (S): H 9.087 9.087 8.799 0.288 RESID 41 (C): HA 4.265 4.265 4.204 0.061 RESID 41 (C): H 7.898 7.898 8.130 -0.232 RESID 42 (S): HA 4.580 4.580 4.409 0.171 RESID 42 (S): H 8.385 8.385 8.434 -0.049 RESID 43 (E): HA 4.615 4.615 4.079 0.536 RESID 43 (E): H 8.790 8.790 7.884 0.906 RESID 44 (T): HA 4.721 4.721 4.497 0.224 RESID 44 (T): H 8.954 8.954 8.784 0.170 RESID 45 (E): HA 4.056 4.056 4.146 -0.090 RESID 45 (E): H 8.903 8.903 8.783 0.120 RESID 46 (N): HA 4.847 4.847 4.629 0.218 RESID 46 (N): H 7.957 7.957 8.340 -0.383 RESID 47 (N): HA 5.360 5.360 5.018 0.342 RESID 47 (N): H 7.729 7.729 7.751 -0.022 RESID 48 (K): HA 4.782 4.782 5.082 -0.300 RESID 48 (K): H 8.600 8.600 7.915 0.685 RESID 49 (C): HA 5.517 5.517 5.589 -0.072 RESID 49 (C): H 9.048 9.048 9.713 -0.665 RESID 50 (C): HA 5.216 5.216 4.922 0.294 RESID 50 (C): H 9.342 9.342 9.453 -0.111 RESID 51 (S): HA 4.948 4.948 4.803 0.145 RESID 51 (S): H 9.182 9.182 8.837 0.345 RESID 52 (T): HA 4.639 4.639 4.466 0.173 RESID 52 (T): H 7.570 7.570 7.223 0.347 RESID 53 (D): HA 4.608 4.608 4.827 -0.219 RESID 53 (D): H 7.844 7.844 8.292 -0.448 RESID 54 (R): HA 4.182 4.182 3.625 0.557 RESID 54 (R): H 8.146 8.146 8.735 -0.589 RESID 55 (C): HA 4.526 4.526 4.729 -0.203 RESID 55 (C): H 7.899 7.899 8.308 -0.409 RESID 56 (N): HA 4.687 4.687 4.413 0.274 RESID 56 (N): H 8.751 8.751 8.560 0.191 N HA C CA CB H RESID 3 (C): ----- 0.373 ----- ----- ----- -0.149 RESID 4 (Y): ----- 0.100 ----- ----- ----- 0.894 RESID 5 (Q): ----- 0.149 ----- ----- ----- 1.493 RESID 6 (H): ----- -0.244 ----- ----- ----- 0.423 RESID 7 (G): ----- ----- ----- ----- ----- 0.198 RESID 8 (K): ----- -0.049 ----- ----- ----- -0.221 RESID 9 (V): ----- 0.340 ----- ----- ----- 0.007 RESID 10 (V): ----- 0.004 ----- ----- ----- 0.144 RESID 11 (T): ----- -0.113 ----- ----- ----- 0.150 RESID 12 (C): ----- 0.202 ----- ----- ----- 0.513 RESID 13 (H): ----- -0.473 ----- ----- ----- 0.940 RESID 14 (R): ----- 0.105 ----- ----- ----- 0.307 RESID 15 (D): ----- -0.180 ----- ----- ----- -0.518 RESID 16 (M): ----- -0.341 ----- ----- ----- 0.145 RESID 17 (K): ----- -0.160 ----- ----- ----- -0.684 RESID 18 (F): ----- -0.008 ----- ----- ----- 0.353 RESID 19 (C): ----- 1.174 ----- ----- ----- 0.524 RESID 20 (Y): ----- 0.495 ----- ----- ----- 0.005 RESID 21 (H): ----- 0.207 ----- ----- ----- -0.077 RESID 22 (N): ----- 0.915 ----- ----- ----- 0.707 RESID 23 (T): ----- -0.195 ----- ----- ----- -0.507 RESID 24 (G): ----- ----- ----- ----- ----- 0.966 RESID 25 (M): ----- 0.297 ----- ----- ----- -0.029 RESID 30 (L): ----- 0.303 ----- ----- ----- -0.335 RESID 31 (K): ----- -0.211 ----- ----- ----- -0.902 RESID 32 (L): ----- -0.169 ----- ----- ----- -0.123 RESID 33 (I): ----- -0.010 ----- ----- ----- -0.059 RESID 34 (L): ----- 0.130 ----- ----- ----- 0.526 RESID 35 (Q): ----- 0.414 ----- ----- ----- 0.434 RESID 36 (G): ----- ----- ----- ----- ----- -0.817 RESID 37 (C): ----- 0.499 ----- ----- ----- 0.043 RESID 38 (S): ----- -0.042 ----- ----- ----- 0.609 RESID 39 (S): ----- -0.134 ----- ----- ----- 0.288 RESID 41 (C): ----- 0.061 ----- ----- ----- -0.232 RESID 42 (S): ----- 0.171 ----- ----- ----- -0.049 RESID 43 (E): ----- 0.536 ----- ----- ----- 0.906 RESID 44 (T): ----- 0.224 ----- ----- ----- 0.170 RESID 45 (E): ----- -0.090 ----- ----- ----- 0.120 RESID 46 (N): ----- 0.218 ----- ----- ----- -0.383 RESID 47 (N): ----- 0.342 ----- ----- ----- -0.022 RESID 48 (K): ----- -0.300 ----- ----- ----- 0.685 RESID 49 (C): ----- -0.072 ----- ----- ----- -0.665 RESID 50 (C): ----- 0.294 ----- ----- ----- -0.111 RESID 51 (S): ----- 0.145 ----- ----- ----- 0.345 RESID 52 (T): ----- 0.173 ----- ----- ----- 0.347 RESID 53 (D): ----- -0.219 ----- ----- ----- -0.448 RESID 54 (R): ----- 0.557 ----- ----- ----- -0.589 RESID 55 (C): ----- -0.203 ----- ----- ----- -0.409 RESID 56 (N): ----- 0.274 ----- ----- ----- 0.191 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 53 Average Difference: -0.132 +/- 0.319 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: 50 Average Difference: -0.108 +/- 0.505 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.628 0.719 RESID 2 (K): H 8.293 8.293 8.025 0.268 RESID 3 (C): HA 4.901 4.901 4.479 0.422 RESID 3 (C): H 8.348 8.348 8.493 -0.145 RESID 4 (Y): HA 4.541 4.541 4.543 -0.002 RESID 4 (Y): H 9.500 9.500 8.873 0.627 RESID 5 (Q): HA 4.328 4.328 4.211 0.117 RESID 5 (Q): H 9.293 9.293 7.955 1.338 RESID 6 (H): HA 4.432 4.432 4.847 -0.415 RESID 6 (H): H 8.622 8.622 7.574 1.048 RESID 7 (G): H 8.394 8.394 8.706 -0.312 RESID 8 (K): HA 4.746 4.746 4.837 -0.091 RESID 8 (K): H 7.667 7.667 7.761 -0.094 RESID 9 (V): HA 3.808 3.808 3.578 0.230 RESID 9 (V): H 8.452 8.452 8.412 0.040 RESID 10 (V): HA 4.578 4.578 4.550 0.028 RESID 10 (V): H 8.907 8.907 8.672 0.235 RESID 11 (T): HA 4.395 4.395 4.427 -0.032 RESID 11 (T): H 8.441 8.441 8.381 0.060 RESID 12 (C): HA 4.635 4.635 4.137 0.498 RESID 12 (C): H 8.864 8.864 8.138 0.726 RESID 13 (H): HA 3.989 3.989 4.393 -0.404 RESID 13 (H): H 9.706 9.706 8.478 1.228 RESID 14 (R): HA 4.384 4.384 3.978 0.406 RESID 14 (R): H 8.791 8.791 7.814 0.977 RESID 15 (D): HA 4.544 4.544 4.531 0.013 RESID 15 (D): H 7.956 7.956 7.741 0.215 RESID 16 (M): HA 4.348 4.348 4.432 -0.084 RESID 16 (M): H 8.064 8.064 8.167 -0.103 RESID 17 (K): HA 4.249 4.249 4.257 -0.008 RESID 17 (K): H 7.659 7.659 8.520 -0.861 RESID 18 (F): HA 5.046 5.046 4.837 0.209 RESID 18 (F): H 8.218 8.218 7.368 0.850 RESID 19 (C): HA 5.956 5.956 5.005 0.951 RESID 19 (C): H 9.289 9.289 8.906 0.383 RESID 20 (Y): HA 6.157 6.157 5.513 0.644 RESID 20 (Y): H 8.847 8.847 9.030 -0.183 RESID 21 (H): HA 5.154 5.154 4.809 0.345 RESID 21 (H): H 8.688 8.688 8.448 0.240 RESID 22 (N): HA 5.767 5.767 5.175 0.592 RESID 22 (N): H 9.679 9.679 8.103 1.576 RESID 23 (T): HA 4.536 4.536 4.518 0.018 RESID 23 (T): H 8.501 8.501 8.616 -0.115 RESID 24 (G): H 8.549 8.549 7.455 1.094 RESID 25 (M): HA 4.791 4.791 4.819 -0.028 RESID 25 (M): H 8.306 8.306 8.391 -0.085 RESID 30 (L): HA 4.376 4.376 4.066 0.310 RESID 30 (L): H 7.637 7.637 7.899 -0.262 RESID 31 (K): HA 4.244 4.244 4.429 -0.185 RESID 31 (K): H 8.000 8.000 8.288 -0.288 RESID 32 (L): HA 4.431 4.431 4.334 0.097 RESID 32 (L): H 7.945 7.945 8.432 -0.487 RESID 33 (I): HA 4.396 4.396 4.186 0.210 RESID 33 (I): H 8.204 8.204 8.335 -0.131 RESID 34 (L): HA 4.750 4.750 4.675 0.075 RESID 34 (L): H 9.084 9.084 8.621 0.463 RESID 35 (Q): HA 4.524 4.524 4.380 0.144 RESID 35 (Q): H 8.010 8.010 7.733 0.277 RESID 36 (G): H 6.153 6.153 7.248 -1.095 RESID 37 (C): HA 5.810 5.810 5.411 0.399 RESID 37 (C): H 8.431 8.431 8.614 -0.183 RESID 38 (S): HA 4.932 4.932 4.752 0.180 RESID 38 (S): H 9.681 9.681 9.294 0.387 RESID 39 (S): HA 4.673 4.673 4.920 -0.247 RESID 39 (S): H 9.087 9.087 8.808 0.279 RESID 41 (C): HA 4.265 4.265 4.280 -0.015 RESID 41 (C): H 7.898 7.898 8.052 -0.154 RESID 42 (S): HA 4.580 4.580 4.421 0.159 RESID 42 (S): H 8.385 8.385 8.418 -0.033 RESID 43 (E): HA 4.615 4.615 4.167 0.448 RESID 43 (E): H 8.790 8.790 8.555 0.235 RESID 44 (T): HA 4.721 4.721 4.546 0.175 RESID 44 (T): H 8.954 8.954 8.634 0.320 RESID 45 (E): HA 4.056 4.056 4.285 -0.229 RESID 45 (E): H 8.903 8.903 8.632 0.271 RESID 46 (N): HA 4.847 4.847 4.664 0.183 RESID 46 (N): H 7.957 7.957 8.038 -0.081 RESID 47 (N): HA 5.360 5.360 5.301 0.059 RESID 47 (N): H 7.729 7.729 8.039 -0.310 RESID 48 (K): HA 4.782 4.782 4.717 0.065 RESID 48 (K): H 8.600 8.600 7.852 0.748 RESID 49 (C): HA 5.517 5.517 5.641 -0.124 RESID 49 (C): H 9.048 9.048 8.513 0.535 RESID 50 (C): HA 5.216 5.216 4.772 0.444 RESID 50 (C): H 9.342 9.342 9.394 -0.052 RESID 51 (S): HA 4.948 4.948 4.699 0.249 RESID 51 (S): H 9.182 9.182 9.000 0.182 RESID 52 (T): HA 4.639 4.639 4.554 0.085 RESID 52 (T): H 7.570 7.570 7.592 -0.022 RESID 53 (D): HA 4.608 4.608 4.645 -0.037 RESID 53 (D): H 7.844 7.844 8.292 -0.448 RESID 54 (R): HA 4.182 4.182 3.699 0.483 RESID 54 (R): H 8.146 8.146 8.447 -0.301 RESID 55 (C): HA 4.526 4.526 4.354 0.172 RESID 55 (C): H 7.899 7.899 8.489 -0.590 RESID 56 (N): HA 4.687 4.687 4.646 0.041 RESID 56 (N): H 8.751 8.751 7.850 0.901 N HA C CA CB H RESID 3 (C): ----- 0.422 ----- ----- ----- -0.145 RESID 4 (Y): ----- -0.002 ----- ----- ----- 0.627 RESID 5 (Q): ----- 0.117 ----- ----- ----- 1.338 RESID 6 (H): ----- -0.415 ----- ----- ----- 1.048 RESID 7 (G): ----- ----- ----- ----- ----- -0.312 RESID 8 (K): ----- -0.091 ----- ----- ----- -0.094 RESID 9 (V): ----- 0.230 ----- ----- ----- 0.040 RESID 10 (V): ----- 0.028 ----- ----- ----- 0.235 RESID 11 (T): ----- -0.032 ----- ----- ----- 0.060 RESID 12 (C): ----- 0.498 ----- ----- ----- 0.726 RESID 13 (H): ----- -0.404 ----- ----- ----- 1.228 RESID 14 (R): ----- 0.406 ----- ----- ----- 0.977 RESID 15 (D): ----- 0.013 ----- ----- ----- 0.215 RESID 16 (M): ----- -0.084 ----- ----- ----- -0.103 RESID 17 (K): ----- -0.008 ----- ----- ----- -0.861 RESID 18 (F): ----- 0.209 ----- ----- ----- 0.850 RESID 19 (C): ----- 0.951 ----- ----- ----- 0.383 RESID 20 (Y): ----- 0.644 ----- ----- ----- -0.183 RESID 21 (H): ----- 0.345 ----- ----- ----- 0.240 RESID 22 (N): ----- 0.592 ----- ----- ----- 1.576 RESID 23 (T): ----- 0.018 ----- ----- ----- -0.115 RESID 24 (G): ----- ----- ----- ----- ----- 1.094 RESID 25 (M): ----- -0.028 ----- ----- ----- -0.085 RESID 30 (L): ----- 0.310 ----- ----- ----- -0.262 RESID 31 (K): ----- -0.185 ----- ----- ----- -0.288 RESID 32 (L): ----- 0.097 ----- ----- ----- -0.487 RESID 33 (I): ----- 0.210 ----- ----- ----- -0.131 RESID 34 (L): ----- 0.075 ----- ----- ----- 0.463 RESID 35 (Q): ----- 0.144 ----- ----- ----- 0.277 RESID 36 (G): ----- ----- ----- ----- ----- -1.095 RESID 37 (C): ----- 0.399 ----- ----- ----- -0.183 RESID 38 (S): ----- 0.180 ----- ----- ----- 0.387 RESID 39 (S): ----- -0.247 ----- ----- ----- 0.279 RESID 41 (C): ----- -0.015 ----- ----- ----- -0.154 RESID 42 (S): ----- 0.159 ----- ----- ----- -0.033 RESID 43 (E): ----- 0.448 ----- ----- ----- 0.235 RESID 44 (T): ----- 0.175 ----- ----- ----- 0.320 RESID 45 (E): ----- -0.229 ----- ----- ----- 0.271 RESID 46 (N): ----- 0.183 ----- ----- ----- -0.081 RESID 47 (N): ----- 0.059 ----- ----- ----- -0.310 RESID 48 (K): ----- 0.065 ----- ----- ----- 0.748 RESID 49 (C): ----- -0.124 ----- ----- ----- 0.535 RESID 50 (C): ----- 0.444 ----- ----- ----- -0.052 RESID 51 (S): ----- 0.249 ----- ----- ----- 0.182 RESID 52 (T): ----- 0.085 ----- ----- ----- -0.022 RESID 53 (D): ----- -0.037 ----- ----- ----- -0.448 RESID 54 (R): ----- 0.483 ----- ----- ----- -0.301 RESID 55 (C): ----- 0.172 ----- ----- ----- -0.590 RESID 56 (N): ----- 0.041 ----- ----- ----- 0.901 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 53 Average Difference: -0.157 +/- 0.280 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: 0.580 ppm Count: 50 Average Difference: -0.183 +/- 0.556 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.478 0.869 RESID 2 (K): H 8.293 8.293 7.413 0.880 RESID 3 (C): HA 4.901 4.901 4.597 0.304 RESID 3 (C): H 8.348 8.348 8.684 -0.336 RESID 4 (Y): HA 4.541 4.541 4.616 -0.075 RESID 4 (Y): H 9.500 9.500 8.866 0.634 RESID 5 (Q): HA 4.328 4.328 4.213 0.115 RESID 5 (Q): H 9.293 9.293 8.108 1.185 RESID 6 (H): HA 4.432 4.432 4.738 -0.306 RESID 6 (H): H 8.622 8.622 7.942 0.680 RESID 7 (G): H 8.394 8.394 8.734 -0.340 RESID 8 (K): HA 4.746 4.746 4.595 0.151 RESID 8 (K): H 7.667 7.667 7.812 -0.145 RESID 9 (V): HA 3.808 3.808 3.378 0.430 RESID 9 (V): H 8.452 8.452 8.141 0.311 RESID 10 (V): HA 4.578 4.578 4.657 -0.079 RESID 10 (V): H 8.907 8.907 8.933 -0.026 RESID 11 (T): HA 4.395 4.395 4.384 0.011 RESID 11 (T): H 8.441 8.441 8.357 0.084 RESID 12 (C): HA 4.635 4.635 4.259 0.376 RESID 12 (C): H 8.864 8.864 8.827 0.037 RESID 13 (H): HA 3.989 3.989 4.706 -0.717 RESID 13 (H): H 9.706 9.706 8.415 1.291 RESID 14 (R): HA 4.384 4.384 4.053 0.331 RESID 14 (R): H 8.791 8.791 9.117 -0.326 RESID 15 (D): HA 4.544 4.544 4.300 0.244 RESID 15 (D): H 7.956 7.956 8.486 -0.530 RESID 16 (M): HA 4.348 4.348 4.411 -0.063 RESID 16 (M): H 8.064 8.064 8.062 0.002 RESID 17 (K): HA 4.249 4.249 4.283 -0.034 RESID 17 (K): H 7.659 7.659 8.156 -0.497 RESID 18 (F): HA 5.046 5.046 4.890 0.156 RESID 18 (F): H 8.218 8.218 7.574 0.644 RESID 19 (C): HA 5.956 5.956 4.999 0.957 RESID 19 (C): H 9.289 9.289 8.860 0.429 RESID 20 (Y): HA 6.157 6.157 5.330 0.827 RESID 20 (Y): H 8.847 8.847 8.974 -0.127 RESID 21 (H): HA 5.154 5.154 4.732 0.422 RESID 21 (H): H 8.688 8.688 8.437 0.251 RESID 22 (N): HA 5.767 5.767 4.715 1.052 RESID 22 (N): H 9.679 9.679 8.678 1.001 RESID 23 (T): HA 4.536 4.536 4.637 -0.101 RESID 23 (T): H 8.501 8.501 8.956 -0.455 RESID 24 (G): H 8.549 8.549 7.882 0.667 RESID 25 (M): HA 4.791 4.791 4.728 0.063 RESID 25 (M): H 8.306 8.306 8.288 0.018 RESID 30 (L): HA 4.376 4.376 4.696 -0.320 RESID 30 (L): H 7.637 7.637 8.127 -0.490 RESID 31 (K): HA 4.244 4.244 3.877 0.367 RESID 31 (K): H 8.000 8.000 8.644 -0.644 RESID 32 (L): HA 4.431 4.431 4.529 -0.098 RESID 32 (L): H 7.945 7.945 8.481 -0.536 RESID 33 (I): HA 4.396 4.396 4.361 0.035 RESID 33 (I): H 8.204 8.204 8.457 -0.253 RESID 34 (L): HA 4.750 4.750 4.661 0.089 RESID 34 (L): H 9.084 9.084 8.413 0.671 RESID 35 (Q): HA 4.524 4.524 4.653 -0.129 RESID 35 (Q): H 8.010 8.010 7.713 0.297 RESID 36 (G): H 6.153 6.153 7.392 -1.239 RESID 37 (C): HA 5.810 5.810 5.448 0.362 RESID 37 (C): H 8.431 8.431 8.369 0.062 RESID 38 (S): HA 4.932 4.932 4.848 0.084 RESID 38 (S): H 9.681 9.681 9.051 0.630 RESID 39 (S): HA 4.673 4.673 4.511 0.162 RESID 39 (S): H 9.087 9.087 8.943 0.144 RESID 41 (C): HA 4.265 4.265 4.625 -0.360 RESID 41 (C): H 7.898 7.898 8.593 -0.695 RESID 42 (S): HA 4.580 4.580 4.512 0.068 RESID 42 (S): H 8.385 8.385 8.505 -0.120 RESID 43 (E): HA 4.615 4.615 4.192 0.423 RESID 43 (E): H 8.790 8.790 8.750 0.040 RESID 44 (T): HA 4.721 4.721 4.590 0.131 RESID 44 (T): H 8.954 8.954 8.205 0.749 RESID 45 (E): HA 4.056 4.056 3.937 0.119 RESID 45 (E): H 8.903 8.903 8.892 0.011 RESID 46 (N): HA 4.847 4.847 4.607 0.240 RESID 46 (N): H 7.957 7.957 8.147 -0.190 RESID 47 (N): HA 5.360 5.360 4.965 0.395 RESID 47 (N): H 7.729 7.729 8.184 -0.455 RESID 48 (K): HA 4.782 4.782 4.444 0.338 RESID 48 (K): H 8.600 8.600 7.933 0.667 RESID 49 (C): HA 5.517 5.517 5.572 -0.055 RESID 49 (C): H 9.048 9.048 8.463 0.585 RESID 50 (C): HA 5.216 5.216 4.931 0.285 RESID 50 (C): H 9.342 9.342 9.418 -0.076 RESID 51 (S): HA 4.948 4.948 4.919 0.029 RESID 51 (S): H 9.182 9.182 8.608 0.574 RESID 52 (T): HA 4.639 4.639 4.603 0.036 RESID 52 (T): H 7.570 7.570 7.892 -0.322 RESID 53 (D): HA 4.608 4.608 4.834 -0.226 RESID 53 (D): H 7.844 7.844 8.463 -0.619 RESID 54 (R): HA 4.182 4.182 3.852 0.330 RESID 54 (R): H 8.146 8.146 8.268 -0.122 RESID 55 (C): HA 4.526 4.526 4.443 0.083 RESID 55 (C): H 7.899 7.899 8.214 -0.315 RESID 56 (N): HA 4.687 4.687 4.513 0.174 RESID 56 (N): H 8.751 8.751 8.106 0.645 N HA C CA CB H RESID 3 (C): ----- 0.304 ----- ----- ----- -0.336 RESID 4 (Y): ----- -0.075 ----- ----- ----- 0.634 RESID 5 (Q): ----- 0.115 ----- ----- ----- 1.185 RESID 6 (H): ----- -0.306 ----- ----- ----- 0.680 RESID 7 (G): ----- ----- ----- ----- ----- -0.340 RESID 8 (K): ----- 0.151 ----- ----- ----- -0.145 RESID 9 (V): ----- 0.430 ----- ----- ----- 0.311 RESID 10 (V): ----- -0.079 ----- ----- ----- -0.026 RESID 11 (T): ----- 0.011 ----- ----- ----- 0.084 RESID 12 (C): ----- 0.376 ----- ----- ----- 0.037 RESID 13 (H): ----- -0.717 ----- ----- ----- 1.291 RESID 14 (R): ----- 0.331 ----- ----- ----- -0.326 RESID 15 (D): ----- 0.244 ----- ----- ----- -0.530 RESID 16 (M): ----- -0.063 ----- ----- ----- 0.002 RESID 17 (K): ----- -0.034 ----- ----- ----- -0.497 RESID 18 (F): ----- 0.156 ----- ----- ----- 0.644 RESID 19 (C): ----- 0.957 ----- ----- ----- 0.429 RESID 20 (Y): ----- 0.827 ----- ----- ----- -0.127 RESID 21 (H): ----- 0.422 ----- ----- ----- 0.251 RESID 22 (N): ----- 1.052 ----- ----- ----- 1.001 RESID 23 (T): ----- -0.101 ----- ----- ----- -0.455 RESID 24 (G): ----- ----- ----- ----- ----- 0.667 RESID 25 (M): ----- 0.063 ----- ----- ----- 0.018 RESID 30 (L): ----- -0.320 ----- ----- ----- -0.490 RESID 31 (K): ----- 0.367 ----- ----- ----- -0.644 RESID 32 (L): ----- -0.098 ----- ----- ----- -0.536 RESID 33 (I): ----- 0.035 ----- ----- ----- -0.253 RESID 34 (L): ----- 0.089 ----- ----- ----- 0.671 RESID 35 (Q): ----- -0.129 ----- ----- ----- 0.297 RESID 36 (G): ----- ----- ----- ----- ----- -1.239 RESID 37 (C): ----- 0.362 ----- ----- ----- 0.062 RESID 38 (S): ----- 0.084 ----- ----- ----- 0.630 RESID 39 (S): ----- 0.162 ----- ----- ----- 0.144 RESID 41 (C): ----- -0.360 ----- ----- ----- -0.695 RESID 42 (S): ----- 0.068 ----- ----- ----- -0.120 RESID 43 (E): ----- 0.423 ----- ----- ----- 0.040 RESID 44 (T): ----- 0.131 ----- ----- ----- 0.749 RESID 45 (E): ----- 0.119 ----- ----- ----- 0.011 RESID 46 (N): ----- 0.240 ----- ----- ----- -0.190 RESID 47 (N): ----- 0.395 ----- ----- ----- -0.455 RESID 48 (K): ----- 0.338 ----- ----- ----- 0.667 RESID 49 (C): ----- -0.055 ----- ----- ----- 0.585 RESID 50 (C): ----- 0.285 ----- ----- ----- -0.076 RESID 51 (S): ----- 0.029 ----- ----- ----- 0.574 RESID 52 (T): ----- 0.036 ----- ----- ----- -0.322 RESID 53 (D): ----- -0.226 ----- ----- ----- -0.619 RESID 54 (R): ----- 0.330 ----- ----- ----- -0.122 RESID 55 (C): ----- 0.083 ----- ----- ----- -0.315 RESID 56 (N): ----- 0.174 ----- ----- ----- 0.645 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 53 Average Difference: -0.150 +/- 0.340 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: 0.547 ppm Count: 50 Average Difference: -0.087 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.972 0.375 RESID 2 (K): H 8.293 8.293 8.079 0.214 RESID 3 (C): HA 4.901 4.901 4.596 0.305 RESID 3 (C): H 8.348 8.348 8.942 -0.594 RESID 4 (Y): HA 4.541 4.541 5.207 -0.666 RESID 4 (Y): H 9.500 9.500 8.950 0.550 RESID 5 (Q): HA 4.328 4.328 4.406 -0.078 RESID 5 (Q): H 9.293 9.293 8.438 0.855 RESID 6 (H): HA 4.432 4.432 4.677 -0.245 RESID 6 (H): H 8.622 8.622 7.528 1.094 RESID 7 (G): H 8.394 8.394 8.731 -0.337 RESID 8 (K): HA 4.746 4.746 4.928 -0.182 RESID 8 (K): H 7.667 7.667 7.848 -0.181 RESID 9 (V): HA 3.808 3.808 3.808 -0.000 RESID 9 (V): H 8.452 8.452 8.459 -0.007 RESID 10 (V): HA 4.578 4.578 4.570 0.008 RESID 10 (V): H 8.907 8.907 8.795 0.112 RESID 11 (T): HA 4.395 4.395 4.689 -0.294 RESID 11 (T): H 8.441 8.441 8.315 0.126 RESID 12 (C): HA 4.635 4.635 4.300 0.335 RESID 12 (C): H 8.864 8.864 8.341 0.523 RESID 13 (H): HA 3.989 3.989 4.557 -0.568 RESID 13 (H): H 9.706 9.706 8.546 1.160 RESID 14 (R): HA 4.384 4.384 3.961 0.423 RESID 14 (R): H 8.791 8.791 8.911 -0.120 RESID 15 (D): HA 4.544 4.544 4.659 -0.115 RESID 15 (D): H 7.956 7.956 8.538 -0.582 RESID 16 (M): HA 4.348 4.348 4.324 0.024 RESID 16 (M): H 8.064 8.064 8.027 0.037 RESID 17 (K): HA 4.249 4.249 4.371 -0.122 RESID 17 (K): H 7.659 7.659 8.653 -0.994 RESID 18 (F): HA 5.046 5.046 4.824 0.222 RESID 18 (F): H 8.218 8.218 7.822 0.396 RESID 19 (C): HA 5.956 5.956 5.109 0.847 RESID 19 (C): H 9.289 9.289 9.431 -0.142 RESID 20 (Y): HA 6.157 6.157 5.047 1.110 RESID 20 (Y): H 8.847 8.847 9.156 -0.309 RESID 21 (H): HA 5.154 5.154 4.851 0.303 RESID 21 (H): H 8.688 8.688 8.858 -0.170 RESID 22 (N): HA 5.767 5.767 5.150 0.617 RESID 22 (N): H 9.679 9.679 8.943 0.736 RESID 23 (T): HA 4.536 4.536 4.355 0.181 RESID 23 (T): H 8.501 8.501 8.881 -0.380 RESID 24 (G): H 8.549 8.549 7.378 1.171 RESID 25 (M): HA 4.791 4.791 4.740 0.051 RESID 25 (M): H 8.306 8.306 8.410 -0.104 RESID 30 (L): HA 4.376 4.376 4.442 -0.066 RESID 30 (L): H 7.637 7.637 7.770 -0.133 RESID 31 (K): HA 4.244 4.244 4.090 0.154 RESID 31 (K): H 8.000 8.000 8.471 -0.471 RESID 32 (L): HA 4.431 4.431 4.819 -0.388 RESID 32 (L): H 7.945 7.945 7.626 0.319 RESID 33 (I): HA 4.396 4.396 3.903 0.493 RESID 33 (I): H 8.204 8.204 8.153 0.051 RESID 34 (L): HA 4.750 4.750 4.652 0.098 RESID 34 (L): H 9.084 9.084 8.839 0.245 RESID 35 (Q): HA 4.524 4.524 4.168 0.356 RESID 35 (Q): H 8.010 8.010 8.104 -0.094 RESID 36 (G): H 6.153 6.153 7.151 -0.998 RESID 37 (C): HA 5.810 5.810 5.505 0.305 RESID 37 (C): H 8.431 8.431 8.670 -0.239 RESID 38 (S): HA 4.932 4.932 4.860 0.072 RESID 38 (S): H 9.681 9.681 9.049 0.632 RESID 39 (S): HA 4.673 4.673 4.644 0.029 RESID 39 (S): H 9.087 9.087 8.674 0.413 RESID 41 (C): HA 4.265 4.265 4.110 0.155 RESID 41 (C): H 7.898 7.898 7.926 -0.028 RESID 42 (S): HA 4.580 4.580 4.490 0.090 RESID 42 (S): H 8.385 8.385 8.574 -0.189 RESID 43 (E): HA 4.615 4.615 3.956 0.659 RESID 43 (E): H 8.790 8.790 8.280 0.510 RESID 44 (T): HA 4.721 4.721 4.582 0.139 RESID 44 (T): H 8.954 8.954 8.473 0.481 RESID 45 (E): HA 4.056 4.056 4.104 -0.048 RESID 45 (E): H 8.903 8.903 8.788 0.115 RESID 46 (N): HA 4.847 4.847 4.613 0.234 RESID 46 (N): H 7.957 7.957 7.967 -0.010 RESID 47 (N): HA 5.360 5.360 4.925 0.435 RESID 47 (N): H 7.729 7.729 8.193 -0.464 RESID 48 (K): HA 4.782 4.782 4.593 0.189 RESID 48 (K): H 8.600 8.600 7.717 0.883 RESID 49 (C): HA 5.517 5.517 4.977 0.540 RESID 49 (C): H 9.048 9.048 8.295 0.753 RESID 50 (C): HA 5.216 5.216 5.041 0.175 RESID 50 (C): H 9.342 9.342 9.399 -0.057 RESID 51 (S): HA 4.948 4.948 4.489 0.459 RESID 51 (S): H 9.182 9.182 8.635 0.547 RESID 52 (T): HA 4.639 4.639 4.415 0.224 RESID 52 (T): H 7.570 7.570 7.629 -0.059 RESID 53 (D): HA 4.608 4.608 4.380 0.228 RESID 53 (D): H 7.844 7.844 7.707 0.137 RESID 54 (R): HA 4.182 4.182 3.786 0.396 RESID 54 (R): H 8.146 8.146 8.280 -0.134 RESID 55 (C): HA 4.526 4.526 4.498 0.028 RESID 55 (C): H 7.899 7.899 8.272 -0.373 RESID 56 (N): HA 4.687 4.687 4.402 0.285 RESID 56 (N): H 8.751 8.751 8.482 0.269 N HA C CA CB H RESID 3 (C): ----- 0.305 ----- ----- ----- -0.594 RESID 4 (Y): ----- -0.666 ----- ----- ----- 0.550 RESID 5 (Q): ----- -0.078 ----- ----- ----- 0.855 RESID 6 (H): ----- -0.245 ----- ----- ----- 1.094 RESID 7 (G): ----- ----- ----- ----- ----- -0.337 RESID 8 (K): ----- -0.182 ----- ----- ----- -0.181 RESID 9 (V): ----- -0.000 ----- ----- ----- -0.007 RESID 10 (V): ----- 0.008 ----- ----- ----- 0.112 RESID 11 (T): ----- -0.294 ----- ----- ----- 0.126 RESID 12 (C): ----- 0.335 ----- ----- ----- 0.523 RESID 13 (H): ----- -0.568 ----- ----- ----- 1.160 RESID 14 (R): ----- 0.423 ----- ----- ----- -0.120 RESID 15 (D): ----- -0.115 ----- ----- ----- -0.582 RESID 16 (M): ----- 0.024 ----- ----- ----- 0.037 RESID 17 (K): ----- -0.122 ----- ----- ----- -0.994 RESID 18 (F): ----- 0.222 ----- ----- ----- 0.396 RESID 19 (C): ----- 0.847 ----- ----- ----- -0.142 RESID 20 (Y): ----- 1.110 ----- ----- ----- -0.309 RESID 21 (H): ----- 0.303 ----- ----- ----- -0.170 RESID 22 (N): ----- 0.617 ----- ----- ----- 0.736 RESID 23 (T): ----- 0.181 ----- ----- ----- -0.380 RESID 24 (G): ----- ----- ----- ----- ----- 1.171 RESID 25 (M): ----- 0.051 ----- ----- ----- -0.104 RESID 30 (L): ----- -0.066 ----- ----- ----- -0.133 RESID 31 (K): ----- 0.154 ----- ----- ----- -0.471 RESID 32 (L): ----- -0.388 ----- ----- ----- 0.319 RESID 33 (I): ----- 0.493 ----- ----- ----- 0.051 RESID 34 (L): ----- 0.098 ----- ----- ----- 0.245 RESID 35 (Q): ----- 0.356 ----- ----- ----- -0.094 RESID 36 (G): ----- ----- ----- ----- ----- -0.998 RESID 37 (C): ----- 0.305 ----- ----- ----- -0.239 RESID 38 (S): ----- 0.072 ----- ----- ----- 0.632 RESID 39 (S): ----- 0.029 ----- ----- ----- 0.413 RESID 41 (C): ----- 0.155 ----- ----- ----- -0.028 RESID 42 (S): ----- 0.090 ----- ----- ----- -0.189 RESID 43 (E): ----- 0.659 ----- ----- ----- 0.510 RESID 44 (T): ----- 0.139 ----- ----- ----- 0.481 RESID 45 (E): ----- -0.048 ----- ----- ----- 0.115 RESID 46 (N): ----- 0.234 ----- ----- ----- -0.010 RESID 47 (N): ----- 0.435 ----- ----- ----- -0.464 RESID 48 (K): ----- 0.189 ----- ----- ----- 0.883 RESID 49 (C): ----- 0.540 ----- ----- ----- 0.753 RESID 50 (C): ----- 0.175 ----- ----- ----- -0.057 RESID 51 (S): ----- 0.459 ----- ----- ----- 0.547 RESID 52 (T): ----- 0.224 ----- ----- ----- -0.059 RESID 53 (D): ----- 0.228 ----- ----- ----- 0.137 RESID 54 (R): ----- 0.396 ----- ----- ----- -0.134 RESID 55 (C): ----- 0.028 ----- ----- ----- -0.373 RESID 56 (N): ----- 0.285 ----- ----- ----- 0.269 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 53 Average Difference: -0.173 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 50 Average Difference: -0.103 +/- 0.501 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.808 0.539 RESID 2 (K): H 8.293 8.293 7.391 0.902 RESID 3 (C): HA 4.901 4.901 4.607 0.294 RESID 3 (C): H 8.348 8.348 8.781 -0.433 RESID 4 (Y): HA 4.541 4.541 4.572 -0.031 RESID 4 (Y): H 9.500 9.500 8.495 1.005 RESID 5 (Q): HA 4.328 4.328 4.453 -0.125 RESID 5 (Q): H 9.293 9.293 7.963 1.330 RESID 6 (H): HA 4.432 4.432 4.712 -0.280 RESID 6 (H): H 8.622 8.622 7.704 0.918 RESID 7 (G): H 8.394 8.394 8.710 -0.316 RESID 8 (K): HA 4.746 4.746 4.817 -0.071 RESID 8 (K): H 7.667 7.667 7.860 -0.193 RESID 9 (V): HA 3.808 3.808 3.508 0.300 RESID 9 (V): H 8.452 8.452 8.492 -0.040 RESID 10 (V): HA 4.578 4.578 4.684 -0.106 RESID 10 (V): H 8.907 8.907 8.691 0.216 RESID 11 (T): HA 4.395 4.395 4.632 -0.237 RESID 11 (T): H 8.441 8.441 8.249 0.192 RESID 12 (C): HA 4.635 4.635 4.365 0.270 RESID 12 (C): H 8.864 8.864 8.555 0.309 RESID 13 (H): HA 3.989 3.989 4.498 -0.509 RESID 13 (H): H 9.706 9.706 8.488 1.218 RESID 14 (R): HA 4.384 4.384 4.362 0.022 RESID 14 (R): H 8.791 8.791 8.665 0.126 RESID 15 (D): HA 4.544 4.544 4.694 -0.150 RESID 15 (D): H 7.956 7.956 8.310 -0.354 RESID 16 (M): HA 4.348 4.348 4.459 -0.111 RESID 16 (M): H 8.064 8.064 8.178 -0.114 RESID 17 (K): HA 4.249 4.249 4.355 -0.106 RESID 17 (K): H 7.659 7.659 8.184 -0.525 RESID 18 (F): HA 5.046 5.046 4.913 0.133 RESID 18 (F): H 8.218 8.218 7.899 0.319 RESID 19 (C): HA 5.956 5.956 5.211 0.745 RESID 19 (C): H 9.289 9.289 9.272 0.017 RESID 20 (Y): HA 6.157 6.157 5.025 1.132 RESID 20 (Y): H 8.847 8.847 9.177 -0.330 RESID 21 (H): HA 5.154 5.154 4.737 0.417 RESID 21 (H): H 8.688 8.688 8.817 -0.129 RESID 22 (N): HA 5.767 5.767 5.140 0.627 RESID 22 (N): H 9.679 9.679 8.620 1.059 RESID 23 (T): HA 4.536 4.536 4.453 0.083 RESID 23 (T): H 8.501 8.501 8.911 -0.410 RESID 24 (G): H 8.549 8.549 7.548 1.001 RESID 25 (M): HA 4.791 4.791 4.768 0.023 RESID 25 (M): H 8.306 8.306 7.881 0.425 RESID 30 (L): HA 4.376 4.376 4.707 -0.331 RESID 30 (L): H 7.637 7.637 7.673 -0.036 RESID 31 (K): HA 4.244 4.244 4.834 -0.590 RESID 31 (K): H 8.000 8.000 8.539 -0.539 RESID 32 (L): HA 4.431 4.431 4.210 0.221 RESID 32 (L): H 7.945 7.945 8.624 -0.679 RESID 33 (I): HA 4.396 4.396 3.918 0.478 RESID 33 (I): H 8.204 8.204 7.944 0.260 RESID 34 (L): HA 4.750 4.750 4.612 0.138 RESID 34 (L): H 9.084 9.084 8.256 0.828 RESID 35 (Q): HA 4.524 4.524 4.295 0.229 RESID 35 (Q): H 8.010 8.010 7.858 0.152 RESID 36 (G): H 6.153 6.153 7.259 -1.106 RESID 37 (C): HA 5.810 5.810 5.757 0.053 RESID 37 (C): H 8.431 8.431 8.567 -0.136 RESID 38 (S): HA 4.932 4.932 4.796 0.136 RESID 38 (S): H 9.681 9.681 9.167 0.514 RESID 39 (S): HA 4.673 4.673 4.931 -0.258 RESID 39 (S): H 9.087 9.087 8.618 0.469 RESID 41 (C): HA 4.265 4.265 4.104 0.161 RESID 41 (C): H 7.898 7.898 8.070 -0.172 RESID 42 (S): HA 4.580 4.580 4.430 0.150 RESID 42 (S): H 8.385 8.385 8.528 -0.143 RESID 43 (E): HA 4.615 4.615 3.927 0.688 RESID 43 (E): H 8.790 8.790 8.009 0.781 RESID 44 (T): HA 4.721 4.721 4.486 0.235 RESID 44 (T): H 8.954 8.954 8.378 0.576 RESID 45 (E): HA 4.056 4.056 4.014 0.042 RESID 45 (E): H 8.903 8.903 8.713 0.190 RESID 46 (N): HA 4.847 4.847 4.527 0.320 RESID 46 (N): H 7.957 7.957 8.312 -0.355 RESID 47 (N): HA 5.360 5.360 5.077 0.283 RESID 47 (N): H 7.729 7.729 8.064 -0.335 RESID 48 (K): HA 4.782 4.782 4.548 0.234 RESID 48 (K): H 8.600 8.600 7.751 0.849 RESID 49 (C): HA 5.517 5.517 4.932 0.585 RESID 49 (C): H 9.048 9.048 8.437 0.611 RESID 50 (C): HA 5.216 5.216 4.883 0.333 RESID 50 (C): H 9.342 9.342 9.404 -0.062 RESID 51 (S): HA 4.948 4.948 4.670 0.278 RESID 51 (S): H 9.182 9.182 8.507 0.675 RESID 52 (T): HA 4.639 4.639 3.818 0.821 RESID 52 (T): H 7.570 7.570 7.690 -0.120 RESID 53 (D): HA 4.608 4.608 4.247 0.361 RESID 53 (D): H 7.844 7.844 8.426 -0.582 RESID 54 (R): HA 4.182 4.182 3.605 0.577 RESID 54 (R): H 8.146 8.146 7.989 0.157 RESID 55 (C): HA 4.526 4.526 4.294 0.232 RESID 55 (C): H 7.899 7.899 8.526 -0.627 RESID 56 (N): HA 4.687 4.687 4.581 0.106 RESID 56 (N): H 8.751 8.751 8.572 0.179 N HA C CA CB H RESID 3 (C): ----- 0.294 ----- ----- ----- -0.433 RESID 4 (Y): ----- -0.031 ----- ----- ----- 1.005 RESID 5 (Q): ----- -0.125 ----- ----- ----- 1.330 RESID 6 (H): ----- -0.280 ----- ----- ----- 0.918 RESID 7 (G): ----- ----- ----- ----- ----- -0.316 RESID 8 (K): ----- -0.071 ----- ----- ----- -0.193 RESID 9 (V): ----- 0.300 ----- ----- ----- -0.040 RESID 10 (V): ----- -0.106 ----- ----- ----- 0.216 RESID 11 (T): ----- -0.237 ----- ----- ----- 0.192 RESID 12 (C): ----- 0.270 ----- ----- ----- 0.309 RESID 13 (H): ----- -0.509 ----- ----- ----- 1.218 RESID 14 (R): ----- 0.022 ----- ----- ----- 0.126 RESID 15 (D): ----- -0.150 ----- ----- ----- -0.354 RESID 16 (M): ----- -0.111 ----- ----- ----- -0.114 RESID 17 (K): ----- -0.106 ----- ----- ----- -0.525 RESID 18 (F): ----- 0.133 ----- ----- ----- 0.319 RESID 19 (C): ----- 0.745 ----- ----- ----- 0.017 RESID 20 (Y): ----- 1.132 ----- ----- ----- -0.330 RESID 21 (H): ----- 0.417 ----- ----- ----- -0.129 RESID 22 (N): ----- 0.627 ----- ----- ----- 1.059 RESID 23 (T): ----- 0.083 ----- ----- ----- -0.410 RESID 24 (G): ----- ----- ----- ----- ----- 1.001 RESID 25 (M): ----- 0.023 ----- ----- ----- 0.425 RESID 30 (L): ----- -0.331 ----- ----- ----- -0.036 RESID 31 (K): ----- -0.590 ----- ----- ----- -0.539 RESID 32 (L): ----- 0.221 ----- ----- ----- -0.679 RESID 33 (I): ----- 0.478 ----- ----- ----- 0.260 RESID 34 (L): ----- 0.138 ----- ----- ----- 0.828 RESID 35 (Q): ----- 0.229 ----- ----- ----- 0.152 RESID 36 (G): ----- ----- ----- ----- ----- -1.106 RESID 37 (C): ----- 0.053 ----- ----- ----- -0.136 RESID 38 (S): ----- 0.136 ----- ----- ----- 0.514 RESID 39 (S): ----- -0.258 ----- ----- ----- 0.469 RESID 41 (C): ----- 0.161 ----- ----- ----- -0.172 RESID 42 (S): ----- 0.150 ----- ----- ----- -0.143 RESID 43 (E): ----- 0.688 ----- ----- ----- 0.781 RESID 44 (T): ----- 0.235 ----- ----- ----- 0.576 RESID 45 (E): ----- 0.042 ----- ----- ----- 0.190 RESID 46 (N): ----- 0.320 ----- ----- ----- -0.355 RESID 47 (N): ----- 0.283 ----- ----- ----- -0.335 RESID 48 (K): ----- 0.234 ----- ----- ----- 0.849 RESID 49 (C): ----- 0.585 ----- ----- ----- 0.611 RESID 50 (C): ----- 0.333 ----- ----- ----- -0.062 RESID 51 (S): ----- 0.278 ----- ----- ----- 0.675 RESID 52 (T): ----- 0.821 ----- ----- ----- -0.120 RESID 53 (D): ----- 0.361 ----- ----- ----- -0.582 RESID 54 (R): ----- 0.577 ----- ----- ----- 0.157 RESID 55 (C): ----- 0.232 ----- ----- ----- -0.627 RESID 56 (N): ----- 0.106 ----- ----- ----- 0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 53 Average Difference: -0.191 +/- 0.335 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: 0.573 ppm Count: 50 Average Difference: -0.151 +/- 0.559 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.873 0.474 RESID 2 (K): H 8.293 8.293 7.415 0.878 RESID 3 (C): HA 4.901 4.901 4.764 0.137 RESID 3 (C): H 8.348 8.348 8.640 -0.292 RESID 4 (Y): HA 4.541 4.541 5.115 -0.574 RESID 4 (Y): H 9.500 9.500 8.931 0.569 RESID 5 (Q): HA 4.328 4.328 4.453 -0.125 RESID 5 (Q): H 9.293 9.293 7.850 1.443 RESID 6 (H): HA 4.432 4.432 4.777 -0.345 RESID 6 (H): H 8.622 8.622 7.721 0.901 RESID 7 (G): H 8.394 8.394 8.747 -0.353 RESID 8 (K): HA 4.746 4.746 4.877 -0.131 RESID 8 (K): H 7.667 7.667 7.695 -0.028 RESID 9 (V): HA 3.808 3.808 3.736 0.072 RESID 9 (V): H 8.452 8.452 8.322 0.130 RESID 10 (V): HA 4.578 4.578 4.538 0.040 RESID 10 (V): H 8.907 8.907 8.669 0.238 RESID 11 (T): HA 4.395 4.395 4.650 -0.255 RESID 11 (T): H 8.441 8.441 8.252 0.189 RESID 12 (C): HA 4.635 4.635 4.142 0.493 RESID 12 (C): H 8.864 8.864 8.301 0.563 RESID 13 (H): HA 3.989 3.989 4.452 -0.463 RESID 13 (H): H 9.706 9.706 8.488 1.218 RESID 14 (R): HA 4.384 4.384 4.193 0.191 RESID 14 (R): H 8.791 8.791 8.659 0.132 RESID 15 (D): HA 4.544 4.544 4.566 -0.022 RESID 15 (D): H 7.956 7.956 8.347 -0.391 RESID 16 (M): HA 4.348 4.348 4.459 -0.111 RESID 16 (M): H 8.064 8.064 8.210 -0.146 RESID 17 (K): HA 4.249 4.249 4.322 -0.073 RESID 17 (K): H 7.659 7.659 8.811 -1.152 RESID 18 (F): HA 5.046 5.046 4.973 0.073 RESID 18 (F): H 8.218 8.218 7.955 0.263 RESID 19 (C): HA 5.956 5.956 5.173 0.783 RESID 19 (C): H 9.289 9.289 8.923 0.366 RESID 20 (Y): HA 6.157 6.157 5.576 0.581 RESID 20 (Y): H 8.847 8.847 9.449 -0.602 RESID 21 (H): HA 5.154 5.154 4.739 0.415 RESID 21 (H): H 8.688 8.688 8.713 -0.025 RESID 22 (N): HA 5.767 5.767 5.289 0.478 RESID 22 (N): H 9.679 9.679 8.325 1.354 RESID 23 (T): HA 4.536 4.536 4.476 0.060 RESID 23 (T): H 8.501 8.501 9.156 -0.655 RESID 24 (G): H 8.549 8.549 8.764 -0.215 RESID 25 (M): HA 4.791 4.791 4.871 -0.080 RESID 25 (M): H 8.306 8.306 8.435 -0.129 RESID 30 (L): HA 4.376 4.376 4.636 -0.260 RESID 30 (L): H 7.637 7.637 8.324 -0.687 RESID 31 (K): HA 4.244 4.244 4.306 -0.062 RESID 31 (K): H 8.000 8.000 8.760 -0.760 RESID 32 (L): HA 4.431 4.431 3.886 0.545 RESID 32 (L): H 7.945 7.945 7.589 0.356 RESID 33 (I): HA 4.396 4.396 4.052 0.344 RESID 33 (I): H 8.204 8.204 8.126 0.078 RESID 34 (L): HA 4.750 4.750 4.697 0.053 RESID 34 (L): H 9.084 9.084 8.879 0.205 RESID 35 (Q): HA 4.524 4.524 4.770 -0.246 RESID 35 (Q): H 8.010 8.010 7.879 0.131 RESID 36 (G): H 6.153 6.153 7.462 -1.309 RESID 37 (C): HA 5.810 5.810 5.626 0.184 RESID 37 (C): H 8.431 8.431 8.682 -0.251 RESID 38 (S): HA 4.932 4.932 4.634 0.298 RESID 38 (S): H 9.681 9.681 9.168 0.513 RESID 39 (S): HA 4.673 4.673 4.690 -0.017 RESID 39 (S): H 9.087 9.087 8.359 0.728 RESID 41 (C): HA 4.265 4.265 4.260 0.005 RESID 41 (C): H 7.898 7.898 7.879 0.019 RESID 42 (S): HA 4.580 4.580 4.454 0.126 RESID 42 (S): H 8.385 8.385 8.627 -0.242 RESID 43 (E): HA 4.615 4.615 4.063 0.552 RESID 43 (E): H 8.790 8.790 8.408 0.382 RESID 44 (T): HA 4.721 4.721 4.608 0.113 RESID 44 (T): H 8.954 8.954 8.748 0.206 RESID 45 (E): HA 4.056 4.056 4.152 -0.096 RESID 45 (E): H 8.903 8.903 8.803 0.100 RESID 46 (N): HA 4.847 4.847 4.645 0.202 RESID 46 (N): H 7.957 7.957 8.161 -0.204 RESID 47 (N): HA 5.360 5.360 5.086 0.274 RESID 47 (N): H 7.729 7.729 8.042 -0.313 RESID 48 (K): HA 4.782 4.782 4.802 -0.020 RESID 48 (K): H 8.600 8.600 7.934 0.666 RESID 49 (C): HA 5.517 5.517 5.354 0.163 RESID 49 (C): H 9.048 9.048 8.465 0.583 RESID 50 (C): HA 5.216 5.216 4.942 0.274 RESID 50 (C): H 9.342 9.342 9.329 0.013 RESID 51 (S): HA 4.948 4.948 4.581 0.367 RESID 51 (S): H 9.182 9.182 8.604 0.578 RESID 52 (T): HA 4.639 4.639 4.563 0.076 RESID 52 (T): H 7.570 7.570 7.638 -0.068 RESID 53 (D): HA 4.608 4.608 4.700 -0.092 RESID 53 (D): H 7.844 7.844 8.360 -0.516 RESID 54 (R): HA 4.182 4.182 3.886 0.296 RESID 54 (R): H 8.146 8.146 8.490 -0.344 RESID 55 (C): HA 4.526 4.526 4.420 0.106 RESID 55 (C): H 7.899 7.899 8.334 -0.435 RESID 56 (N): HA 4.687 4.687 4.709 -0.022 RESID 56 (N): H 8.751 8.751 8.240 0.511 N HA C CA CB H RESID 3 (C): ----- 0.137 ----- ----- ----- -0.292 RESID 4 (Y): ----- -0.574 ----- ----- ----- 0.569 RESID 5 (Q): ----- -0.125 ----- ----- ----- 1.443 RESID 6 (H): ----- -0.345 ----- ----- ----- 0.901 RESID 7 (G): ----- ----- ----- ----- ----- -0.353 RESID 8 (K): ----- -0.131 ----- ----- ----- -0.028 RESID 9 (V): ----- 0.072 ----- ----- ----- 0.130 RESID 10 (V): ----- 0.040 ----- ----- ----- 0.238 RESID 11 (T): ----- -0.255 ----- ----- ----- 0.189 RESID 12 (C): ----- 0.493 ----- ----- ----- 0.563 RESID 13 (H): ----- -0.463 ----- ----- ----- 1.218 RESID 14 (R): ----- 0.191 ----- ----- ----- 0.132 RESID 15 (D): ----- -0.022 ----- ----- ----- -0.391 RESID 16 (M): ----- -0.111 ----- ----- ----- -0.146 RESID 17 (K): ----- -0.073 ----- ----- ----- -1.152 RESID 18 (F): ----- 0.073 ----- ----- ----- 0.263 RESID 19 (C): ----- 0.783 ----- ----- ----- 0.366 RESID 20 (Y): ----- 0.581 ----- ----- ----- -0.602 RESID 21 (H): ----- 0.415 ----- ----- ----- -0.025 RESID 22 (N): ----- 0.478 ----- ----- ----- 1.354 RESID 23 (T): ----- 0.060 ----- ----- ----- -0.655 RESID 24 (G): ----- ----- ----- ----- ----- -0.215 RESID 25 (M): ----- -0.080 ----- ----- ----- -0.129 RESID 30 (L): ----- -0.260 ----- ----- ----- -0.687 RESID 31 (K): ----- -0.062 ----- ----- ----- -0.760 RESID 32 (L): ----- 0.545 ----- ----- ----- 0.356 RESID 33 (I): ----- 0.344 ----- ----- ----- 0.078 RESID 34 (L): ----- 0.053 ----- ----- ----- 0.205 RESID 35 (Q): ----- -0.246 ----- ----- ----- 0.131 RESID 36 (G): ----- ----- ----- ----- ----- -1.309 RESID 37 (C): ----- 0.184 ----- ----- ----- -0.251 RESID 38 (S): ----- 0.298 ----- ----- ----- 0.513 RESID 39 (S): ----- -0.017 ----- ----- ----- 0.728 RESID 41 (C): ----- 0.005 ----- ----- ----- 0.019 RESID 42 (S): ----- 0.126 ----- ----- ----- -0.242 RESID 43 (E): ----- 0.552 ----- ----- ----- 0.382 RESID 44 (T): ----- 0.113 ----- ----- ----- 0.206 RESID 45 (E): ----- -0.096 ----- ----- ----- 0.100 RESID 46 (N): ----- 0.202 ----- ----- ----- -0.204 RESID 47 (N): ----- 0.274 ----- ----- ----- -0.313 RESID 48 (K): ----- -0.020 ----- ----- ----- 0.666 RESID 49 (C): ----- 0.163 ----- ----- ----- 0.583 RESID 50 (C): ----- 0.274 ----- ----- ----- 0.013 RESID 51 (S): ----- 0.367 ----- ----- ----- 0.578 RESID 52 (T): ----- 0.076 ----- ----- ----- -0.068 RESID 53 (D): ----- -0.092 ----- ----- ----- -0.516 RESID 54 (R): ----- 0.296 ----- ----- ----- -0.344 RESID 55 (C): ----- 0.106 ----- ----- ----- -0.435 RESID 56 (N): ----- -0.022 ----- ----- ----- 0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 53 Average Difference: -0.110 +/- 0.289 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: 0.578 ppm Count: 50 Average Difference: -0.084 +/- 0.577 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.554 0.793 RESID 2 (K): H 8.293 8.293 7.461 0.832 RESID 3 (C): HA 4.901 4.901 4.631 0.270 RESID 3 (C): H 8.348 8.348 8.660 -0.312 RESID 4 (Y): HA 4.541 4.541 4.719 -0.178 RESID 4 (Y): H 9.500 9.500 8.495 1.005 RESID 5 (Q): HA 4.328 4.328 4.225 0.103 RESID 5 (Q): H 9.293 9.293 8.286 1.007 RESID 6 (H): HA 4.432 4.432 4.767 -0.335 RESID 6 (H): H 8.622 8.622 7.676 0.946 RESID 7 (G): H 8.394 8.394 8.395 -0.001 RESID 8 (K): HA 4.746 4.746 4.731 0.015 RESID 8 (K): H 7.667 7.667 7.796 -0.129 RESID 9 (V): HA 3.808 3.808 3.507 0.301 RESID 9 (V): H 8.452 8.452 8.274 0.178 RESID 10 (V): HA 4.578 4.578 4.631 -0.053 RESID 10 (V): H 8.907 8.907 8.570 0.337 RESID 11 (T): HA 4.395 4.395 4.438 -0.043 RESID 11 (T): H 8.441 8.441 8.135 0.306 RESID 12 (C): HA 4.635 4.635 4.110 0.525 RESID 12 (C): H 8.864 8.864 8.168 0.696 RESID 13 (H): HA 3.989 3.989 4.324 -0.335 RESID 13 (H): H 9.706 9.706 7.339 2.367 RESID 14 (R): HA 4.384 4.384 4.227 0.157 RESID 14 (R): H 8.791 8.791 8.854 -0.063 RESID 15 (D): HA 4.544 4.544 4.782 -0.238 RESID 15 (D): H 7.956 7.956 8.133 -0.177 RESID 16 (M): HA 4.348 4.348 4.632 -0.284 RESID 16 (M): H 8.064 8.064 7.554 0.510 RESID 17 (K): HA 4.249 4.249 4.448 -0.199 RESID 17 (K): H 7.659 7.659 8.646 -0.987 RESID 18 (F): HA 5.046 5.046 4.725 0.321 RESID 18 (F): H 8.218 8.218 8.002 0.216 RESID 19 (C): HA 5.956 5.956 4.777 1.179 RESID 19 (C): H 9.289 9.289 8.830 0.459 RESID 20 (Y): HA 6.157 6.157 5.624 0.533 RESID 20 (Y): H 8.847 8.847 8.833 0.014 RESID 21 (H): HA 5.154 5.154 5.145 0.009 RESID 21 (H): H 8.688 8.688 8.697 -0.009 RESID 22 (N): HA 5.767 5.767 5.088 0.679 RESID 22 (N): H 9.679 9.679 8.618 1.061 RESID 23 (T): HA 4.536 4.536 4.517 0.019 RESID 23 (T): H 8.501 8.501 9.228 -0.727 RESID 24 (G): H 8.549 8.549 8.647 -0.098 RESID 25 (M): HA 4.791 4.791 4.678 0.113 RESID 25 (M): H 8.306 8.306 8.247 0.059 RESID 30 (L): HA 4.376 4.376 4.045 0.331 RESID 30 (L): H 7.637 7.637 7.582 0.055 RESID 31 (K): HA 4.244 4.244 4.483 -0.239 RESID 31 (K): H 8.000 8.000 8.218 -0.218 RESID 32 (L): HA 4.431 4.431 4.168 0.263 RESID 32 (L): H 7.945 7.945 7.784 0.161 RESID 33 (I): HA 4.396 4.396 4.053 0.343 RESID 33 (I): H 8.204 8.204 8.214 -0.010 RESID 34 (L): HA 4.750 4.750 4.689 0.061 RESID 34 (L): H 9.084 9.084 8.559 0.525 RESID 35 (Q): HA 4.524 4.524 4.647 -0.123 RESID 35 (Q): H 8.010 8.010 7.959 0.051 RESID 36 (G): H 6.153 6.153 7.421 -1.268 RESID 37 (C): HA 5.810 5.810 5.413 0.397 RESID 37 (C): H 8.431 8.431 8.526 -0.095 RESID 38 (S): HA 4.932 4.932 4.921 0.011 RESID 38 (S): H 9.681 9.681 8.929 0.752 RESID 39 (S): HA 4.673 4.673 4.631 0.042 RESID 39 (S): H 9.087 9.087 8.709 0.378 RESID 41 (C): HA 4.265 4.265 4.533 -0.268 RESID 41 (C): H 7.898 7.898 8.344 -0.446 RESID 42 (S): HA 4.580 4.580 4.552 0.028 RESID 42 (S): H 8.385 8.385 8.428 -0.043 RESID 43 (E): HA 4.615 4.615 4.268 0.347 RESID 43 (E): H 8.790 8.790 8.342 0.448 RESID 44 (T): HA 4.721 4.721 4.456 0.265 RESID 44 (T): H 8.954 8.954 8.500 0.454 RESID 45 (E): HA 4.056 4.056 3.908 0.148 RESID 45 (E): H 8.903 8.903 8.868 0.035 RESID 46 (N): HA 4.847 4.847 4.618 0.229 RESID 46 (N): H 7.957 7.957 8.101 -0.144 RESID 47 (N): HA 5.360 5.360 5.029 0.331 RESID 47 (N): H 7.729 7.729 7.940 -0.211 RESID 48 (K): HA 4.782 4.782 4.825 -0.043 RESID 48 (K): H 8.600 8.600 7.897 0.703 RESID 49 (C): HA 5.517 5.517 5.538 -0.021 RESID 49 (C): H 9.048 9.048 8.721 0.327 RESID 50 (C): HA 5.216 5.216 4.928 0.288 RESID 50 (C): H 9.342 9.342 9.429 -0.087 RESID 51 (S): HA 4.948 4.948 4.683 0.265 RESID 51 (S): H 9.182 9.182 8.962 0.220 RESID 52 (T): HA 4.639 4.639 4.530 0.109 RESID 52 (T): H 7.570 7.570 7.793 -0.223 RESID 53 (D): HA 4.608 4.608 4.241 0.367 RESID 53 (D): H 7.844 7.844 7.772 0.072 RESID 54 (R): HA 4.182 4.182 3.716 0.466 RESID 54 (R): H 8.146 8.146 8.292 -0.146 RESID 55 (C): HA 4.526 4.526 4.403 0.123 RESID 55 (C): H 7.899 7.899 8.434 -0.535 RESID 56 (N): HA 4.687 4.687 4.576 0.111 RESID 56 (N): H 8.751 8.751 8.526 0.225 N HA C CA CB H RESID 3 (C): ----- 0.270 ----- ----- ----- -0.312 RESID 4 (Y): ----- -0.178 ----- ----- ----- 1.005 RESID 5 (Q): ----- 0.103 ----- ----- ----- 1.007 RESID 6 (H): ----- -0.335 ----- ----- ----- 0.946 RESID 7 (G): ----- ----- ----- ----- ----- -0.001 RESID 8 (K): ----- 0.015 ----- ----- ----- -0.129 RESID 9 (V): ----- 0.301 ----- ----- ----- 0.178 RESID 10 (V): ----- -0.053 ----- ----- ----- 0.337 RESID 11 (T): ----- -0.043 ----- ----- ----- 0.306 RESID 12 (C): ----- 0.525 ----- ----- ----- 0.696 RESID 13 (H): ----- -0.335 ----- ----- ----- 2.367 RESID 14 (R): ----- 0.157 ----- ----- ----- -0.063 RESID 15 (D): ----- -0.238 ----- ----- ----- -0.177 RESID 16 (M): ----- -0.284 ----- ----- ----- 0.510 RESID 17 (K): ----- -0.199 ----- ----- ----- -0.987 RESID 18 (F): ----- 0.321 ----- ----- ----- 0.216 RESID 19 (C): ----- 1.179 ----- ----- ----- 0.459 RESID 20 (Y): ----- 0.533 ----- ----- ----- 0.014 RESID 21 (H): ----- 0.009 ----- ----- ----- -0.009 RESID 22 (N): ----- 0.679 ----- ----- ----- 1.061 RESID 23 (T): ----- 0.019 ----- ----- ----- -0.727 RESID 24 (G): ----- ----- ----- ----- ----- -0.098 RESID 25 (M): ----- 0.113 ----- ----- ----- 0.059 RESID 30 (L): ----- 0.331 ----- ----- ----- 0.055 RESID 31 (K): ----- -0.239 ----- ----- ----- -0.218 RESID 32 (L): ----- 0.263 ----- ----- ----- 0.161 RESID 33 (I): ----- 0.343 ----- ----- ----- -0.010 RESID 34 (L): ----- 0.061 ----- ----- ----- 0.525 RESID 35 (Q): ----- -0.123 ----- ----- ----- 0.051 RESID 36 (G): ----- ----- ----- ----- ----- -1.268 RESID 37 (C): ----- 0.397 ----- ----- ----- -0.095 RESID 38 (S): ----- 0.011 ----- ----- ----- 0.752 RESID 39 (S): ----- 0.042 ----- ----- ----- 0.378 RESID 41 (C): ----- -0.268 ----- ----- ----- -0.446 RESID 42 (S): ----- 0.028 ----- ----- ----- -0.043 RESID 43 (E): ----- 0.347 ----- ----- ----- 0.448 RESID 44 (T): ----- 0.265 ----- ----- ----- 0.454 RESID 45 (E): ----- 0.148 ----- ----- ----- 0.035 RESID 46 (N): ----- 0.229 ----- ----- ----- -0.144 RESID 47 (N): ----- 0.331 ----- ----- ----- -0.211 RESID 48 (K): ----- -0.043 ----- ----- ----- 0.703 RESID 49 (C): ----- -0.021 ----- ----- ----- 0.327 RESID 50 (C): ----- 0.288 ----- ----- ----- -0.087 RESID 51 (S): ----- 0.265 ----- ----- ----- 0.220 RESID 52 (T): ----- 0.109 ----- ----- ----- -0.223 RESID 53 (D): ----- 0.367 ----- ----- ----- 0.072 RESID 54 (R): ----- 0.466 ----- ----- ----- -0.146 RESID 55 (C): ----- 0.123 ----- ----- ----- -0.535 RESID 56 (N): ----- 0.111 ----- ----- ----- 0.225 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 53 Average Difference: -0.156 +/- 0.300 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: 0.594 ppm Count: 50 Average Difference: -0.169 +/- 0.576 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 5.347 5.347 4.669 0.678 RESID 2 (K): H 8.293 8.293 7.584 0.709 RESID 3 (C): HA 4.901 4.901 4.662 0.239 RESID 3 (C): H 8.348 8.348 8.714 -0.366 RESID 4 (Y): HA 4.541 4.541 4.859 -0.318 RESID 4 (Y): H 9.500 9.500 8.559 0.941 RESID 5 (Q): HA 4.328 4.328 4.177 0.151 RESID 5 (Q): H 9.293 9.293 8.057 1.236 RESID 6 (H): HA 4.432 4.432 4.749 -0.317 RESID 6 (H): H 8.622 8.622 7.643 0.979 RESID 7 (G): H 8.394 8.394 8.798 -0.404 RESID 8 (K): HA 4.746 4.746 4.772 -0.026 RESID 8 (K): H 7.667 7.667 7.802 -0.135 RESID 9 (V): HA 3.808 3.808 3.507 0.301 RESID 9 (V): H 8.452 8.452 8.398 0.054 RESID 10 (V): HA 4.578 4.578 4.649 -0.071 RESID 10 (V): H 8.907 8.907 9.022 -0.115 RESID 11 (T): HA 4.395 4.395 4.545 -0.150 RESID 11 (T): H 8.441 8.441 8.327 0.114 RESID 12 (C): HA 4.635 4.635 4.310 0.325 RESID 12 (C): H 8.864 8.864 8.520 0.344 RESID 13 (H): HA 3.989 3.989 4.486 -0.497 RESID 13 (H): H 9.706 9.706 8.401 1.305 RESID 14 (R): HA 4.384 4.384 3.962 0.422 RESID 14 (R): H 8.791 8.791 8.158 0.633 RESID 15 (D): HA 4.544 4.544 4.371 0.173 RESID 15 (D): H 7.956 7.956 8.117 -0.161 RESID 16 (M): HA 4.348 4.348 4.272 0.076 RESID 16 (M): H 8.064 8.064 7.975 0.089 RESID 17 (K): HA 4.249 4.249 4.329 -0.080 RESID 17 (K): H 7.659 7.659 7.965 -0.306 RESID 18 (F): HA 5.046 5.046 5.087 -0.041 RESID 18 (F): H 8.218 8.218 7.458 0.760 RESID 19 (C): HA 5.956 5.956 4.981 0.975 RESID 19 (C): H 9.289 9.289 8.831 0.458 RESID 20 (Y): HA 6.157 6.157 5.514 0.643 RESID 20 (Y): H 8.847 8.847 9.333 -0.486 RESID 21 (H): HA 5.154 5.154 4.888 0.266 RESID 21 (H): H 8.688 8.688 8.567 0.121 RESID 22 (N): HA 5.767 5.767 5.444 0.323 RESID 22 (N): H 9.679 9.679 8.926 0.753 RESID 23 (T): HA 4.536 4.536 4.727 -0.191 RESID 23 (T): H 8.501 8.501 8.802 -0.301 RESID 24 (G): H 8.549 8.549 8.710 -0.161 RESID 25 (M): HA 4.791 4.791 4.349 0.442 RESID 25 (M): H 8.306 8.306 8.353 -0.047 RESID 30 (L): HA 4.376 4.376 4.615 -0.239 RESID 30 (L): H 7.637 7.637 7.598 0.039 RESID 31 (K): HA 4.244 4.244 4.075 0.169 RESID 31 (K): H 8.000 8.000 8.320 -0.320 RESID 32 (L): HA 4.431 4.431 4.099 0.332 RESID 32 (L): H 7.945 7.945 7.879 0.066 RESID 33 (I): HA 4.396 4.396 4.274 0.122 RESID 33 (I): H 8.204 8.204 8.100 0.104 RESID 34 (L): HA 4.750 4.750 4.538 0.212 RESID 34 (L): H 9.084 9.084 7.871 1.213 RESID 35 (Q): HA 4.524 4.524 4.077 0.447 RESID 35 (Q): H 8.010 8.010 7.316 0.694 RESID 36 (G): H 6.153 6.153 7.218 -1.065 RESID 37 (C): HA 5.810 5.810 5.586 0.224 RESID 37 (C): H 8.431 8.431 8.548 -0.117 RESID 38 (S): HA 4.932 4.932 4.835 0.097 RESID 38 (S): H 9.681 9.681 9.038 0.643 RESID 39 (S): HA 4.673 4.673 4.407 0.266 RESID 39 (S): H 9.087 9.087 8.769 0.318 RESID 41 (C): HA 4.265 4.265 4.379 -0.114 RESID 41 (C): H 7.898 7.898 8.694 -0.796 RESID 42 (S): HA 4.580 4.580 4.481 0.099 RESID 42 (S): H 8.385 8.385 8.454 -0.069 RESID 43 (E): HA 4.615 4.615 4.110 0.505 RESID 43 (E): H 8.790 8.790 8.574 0.216 RESID 44 (T): HA 4.721 4.721 4.656 0.065 RESID 44 (T): H 8.954 8.954 8.626 0.328 RESID 45 (E): HA 4.056 4.056 4.222 -0.166 RESID 45 (E): H 8.903 8.903 8.677 0.226 RESID 46 (N): HA 4.847 4.847 4.672 0.175 RESID 46 (N): H 7.957 7.957 8.076 -0.119 RESID 47 (N): HA 5.360 5.360 5.563 -0.203 RESID 47 (N): H 7.729 7.729 7.858 -0.129 RESID 48 (K): HA 4.782 4.782 4.760 0.022 RESID 48 (K): H 8.600 8.600 8.752 -0.152 RESID 49 (C): HA 5.517 5.517 5.836 -0.319 RESID 49 (C): H 9.048 9.048 8.489 0.559 RESID 50 (C): HA 5.216 5.216 4.946 0.270 RESID 50 (C): H 9.342 9.342 9.446 -0.104 RESID 51 (S): HA 4.948 4.948 4.893 0.055 RESID 51 (S): H 9.182 9.182 8.674 0.508 RESID 52 (T): HA 4.639 4.639 4.610 0.029 RESID 52 (T): H 7.570 7.570 7.532 0.038 RESID 53 (D): HA 4.608 4.608 4.667 -0.059 RESID 53 (D): H 7.844 7.844 8.426 -0.582 RESID 54 (R): HA 4.182 4.182 3.916 0.266 RESID 54 (R): H 8.146 8.146 8.196 -0.050 RESID 55 (C): HA 4.526 4.526 4.630 -0.104 RESID 55 (C): H 7.899 7.899 8.026 -0.127 RESID 56 (N): HA 4.687 4.687 4.424 0.263 RESID 56 (N): H 8.751 8.751 8.888 -0.137 N HA C CA CB H RESID 3 (C): ----- 0.239 ----- ----- ----- -0.366 RESID 4 (Y): ----- -0.318 ----- ----- ----- 0.941 RESID 5 (Q): ----- 0.151 ----- ----- ----- 1.236 RESID 6 (H): ----- -0.317 ----- ----- ----- 0.979 RESID 7 (G): ----- ----- ----- ----- ----- -0.404 RESID 8 (K): ----- -0.026 ----- ----- ----- -0.135 RESID 9 (V): ----- 0.301 ----- ----- ----- 0.054 RESID 10 (V): ----- -0.071 ----- ----- ----- -0.115 RESID 11 (T): ----- -0.150 ----- ----- ----- 0.114 RESID 12 (C): ----- 0.325 ----- ----- ----- 0.344 RESID 13 (H): ----- -0.497 ----- ----- ----- 1.305 RESID 14 (R): ----- 0.422 ----- ----- ----- 0.633 RESID 15 (D): ----- 0.173 ----- ----- ----- -0.161 RESID 16 (M): ----- 0.076 ----- ----- ----- 0.089 RESID 17 (K): ----- -0.080 ----- ----- ----- -0.306 RESID 18 (F): ----- -0.041 ----- ----- ----- 0.760 RESID 19 (C): ----- 0.975 ----- ----- ----- 0.458 RESID 20 (Y): ----- 0.643 ----- ----- ----- -0.486 RESID 21 (H): ----- 0.266 ----- ----- ----- 0.121 RESID 22 (N): ----- 0.323 ----- ----- ----- 0.753 RESID 23 (T): ----- -0.191 ----- ----- ----- -0.301 RESID 24 (G): ----- ----- ----- ----- ----- -0.161 RESID 25 (M): ----- 0.442 ----- ----- ----- -0.047 RESID 30 (L): ----- -0.239 ----- ----- ----- 0.039 RESID 31 (K): ----- 0.169 ----- ----- ----- -0.320 RESID 32 (L): ----- 0.332 ----- ----- ----- 0.066 RESID 33 (I): ----- 0.122 ----- ----- ----- 0.104 RESID 34 (L): ----- 0.212 ----- ----- ----- 1.213 RESID 35 (Q): ----- 0.447 ----- ----- ----- 0.694 RESID 36 (G): ----- ----- ----- ----- ----- -1.065 RESID 37 (C): ----- 0.224 ----- ----- ----- -0.117 RESID 38 (S): ----- 0.097 ----- ----- ----- 0.643 RESID 39 (S): ----- 0.266 ----- ----- ----- 0.318 RESID 41 (C): ----- -0.114 ----- ----- ----- -0.796 RESID 42 (S): ----- 0.099 ----- ----- ----- -0.069 RESID 43 (E): ----- 0.505 ----- ----- ----- 0.216 RESID 44 (T): ----- 0.065 ----- ----- ----- 0.328 RESID 45 (E): ----- -0.166 ----- ----- ----- 0.226 RESID 46 (N): ----- 0.175 ----- ----- ----- -0.119 RESID 47 (N): ----- -0.203 ----- ----- ----- -0.129 RESID 48 (K): ----- 0.022 ----- ----- ----- -0.152 RESID 49 (C): ----- -0.319 ----- ----- ----- 0.559 RESID 50 (C): ----- 0.270 ----- ----- ----- -0.104 RESID 51 (S): ----- 0.055 ----- ----- ----- 0.508 RESID 52 (T): ----- 0.029 ----- ----- ----- 0.038 RESID 53 (D): ----- -0.059 ----- ----- ----- -0.582 RESID 54 (R): ----- 0.266 ----- ----- ----- -0.050 RESID 55 (C): ----- -0.104 ----- ----- ----- -0.127 RESID 56 (N): ----- 0.263 ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 53 Average Difference: -0.109 +/- 0.299 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: 50 Average Difference: -0.144 +/- 0.512 ppm