For BMRB entry 18358: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 116.556 0.986 RESID 8 (L): HA 4.121 4.121 3.893 0.228 RESID 8 (L): H 7.735 7.735 8.594 -0.859 RESID 9 (K): N 123.335 123.335 118.921 4.414 RESID 9 (K): HA 4.078 4.078 4.350 -0.272 RESID 9 (K): H 7.831 7.831 8.380 -0.549 RESID 10 (K): N 121.522 121.522 118.619 2.903 RESID 10 (K): HA 3.657 3.657 4.245 -0.588 RESID 10 (K): H 8.627 8.627 8.179 0.448 RESID 11 (V): N 117.576 117.576 119.777 -2.201 RESID 11 (V): HA 3.733 3.733 3.955 -0.222 RESID 11 (V): H 7.491 7.491 7.418 0.073 RESID 12 (A): N 123.018 123.018 122.378 0.640 RESID 12 (A): HA 4.131 4.131 4.340 -0.209 RESID 12 (A): H 7.898 7.898 7.558 0.340 RESID 13 (C): N 113.951 113.951 114.898 -0.947 RESID 13 (C): HA 4.587 4.587 4.531 0.056 RESID 13 (C): H 8.394 8.394 7.466 0.928 RESID 14 (A): N 124.346 124.346 122.056 2.290 RESID 14 (A): HA 4.027 4.027 4.213 -0.186 RESID 14 (A): H 7.549 7.549 7.926 -0.377 RESID 15 (A): HA 4.203 4.203 4.407 -0.204 RESID 16 (A): N 124.554 124.554 122.346 2.208 RESID 16 (A): HA 4.075 4.075 4.199 -0.124 RESID 16 (A): H 8.570 8.570 7.657 0.913 RESID 17 (I): N 119.462 119.462 119.848 -0.386 RESID 17 (I): HA 3.416 3.416 3.588 -0.172 RESID 17 (I): H 8.475 8.475 7.568 0.907 RESID 18 (A): N 121.295 121.295 121.660 -0.365 RESID 18 (A): HA 4.069 4.069 3.956 0.113 RESID 18 (A): H 8.288 8.288 7.737 0.551 RESID 19 (G): N 105.669 105.669 105.420 0.249 RESID 19 (G): H 8.399 8.399 7.612 0.787 RESID 20 (A): N 127.175 127.175 123.099 4.076 RESID 20 (A): HA 4.081 4.081 4.345 -0.264 RESID 20 (A): H 7.972 7.972 7.686 0.286 RESID 21 (V): N 118.978 118.978 119.855 -0.877 RESID 21 (V): HA 3.365 3.365 3.759 -0.394 RESID 21 (V): H 8.435 8.435 8.381 0.054 RESID 22 (A): N 121.005 121.005 120.407 0.598 RESID 22 (A): HA 4.074 4.074 4.166 -0.092 RESID 22 (A): H 7.835 7.835 7.669 0.166 RESID 23 (A): N 121.200 121.200 119.638 1.562 RESID 23 (A): HA 4.063 4.063 4.342 -0.279 RESID 23 (A): H 8.062 8.062 7.476 0.586 RESID 24 (C): N 114.529 114.529 118.875 -4.346 RESID 24 (C): HA 4.488 4.488 4.674 -0.186 RESID 24 (C): H 8.045 8.045 7.526 0.519 RESID 25 (G): N 109.695 109.695 112.321 -2.626 RESID 25 (G): H 7.916 7.916 8.733 -0.817 RESID 26 (G): N 107.481 107.481 108.812 -1.331 RESID 26 (G): H 8.056 8.056 7.940 0.116 RESID 27 (I): N 117.952 117.952 118.436 -0.484 RESID 27 (I): HA 3.745 3.745 3.827 -0.082 RESID 27 (I): H 8.342 8.342 8.365 -0.023 RESID 28 (D): N 128.285 128.285 121.704 6.581 RESID 28 (D): H 7.060 7.060 8.175 -1.115 RESID 29 (L): N 124.546 124.546 121.495 3.051 RESID 29 (L): HA 4.002 4.002 4.620 -0.618 RESID 29 (L): H 8.907 8.907 8.186 0.721 RESID 31 (C): N 117.630 117.630 116.356 1.274 RESID 31 (C): HA 4.167 4.167 4.439 -0.272 RESID 31 (C): H 7.340 7.340 7.931 -0.591 RESID 32 (V): N 124.340 124.340 120.845 3.495 RESID 32 (V): HA 3.178 3.178 3.881 -0.703 RESID 32 (V): H 8.718 8.718 7.698 1.020 RESID 33 (L): N 117.743 117.743 121.889 -4.146 RESID 33 (L): HA 3.692 3.692 3.984 -0.292 RESID 33 (L): H 8.512 8.512 8.201 0.311 RESID 34 (A): N 120.707 120.707 121.226 -0.519 RESID 34 (A): HA 4.067 4.067 4.039 0.028 RESID 34 (A): H 7.508 7.508 7.578 -0.070 RESID 35 (A): N 121.539 121.539 118.040 3.499 RESID 35 (A): HA 4.174 4.174 4.540 -0.366 RESID 35 (A): H 7.765 7.765 7.654 0.111 RESID 36 (L): N 116.961 116.961 120.018 -3.057 RESID 36 (L): HA 4.207 4.207 4.395 -0.188 RESID 36 (L): H 8.322 8.322 7.479 0.843 RESID 37 (K): N 121.909 121.909 118.447 3.462 RESID 37 (K): HA 3.988 3.988 4.325 -0.337 RESID 37 (K): H 7.335 7.335 7.611 -0.276 RESID 42 (C): HA 4.790 4.790 4.890 -0.100 RESID 43 (A): HA 3.985 3.985 4.019 -0.034 RESID 45 (C): N 118.951 118.951 120.756 -1.805 RESID 45 (C): HA 4.341 4.341 4.650 -0.309 RESID 45 (C): H 7.104 7.104 8.313 -1.209 RESID 46 (F): N 120.196 120.196 120.871 -0.675 RESID 46 (F): HA 4.599 4.599 4.736 -0.137 RESID 46 (F): H 7.984 7.984 7.727 0.257 RESID 47 (C): N 115.827 115.827 118.928 -3.101 RESID 47 (C): HA 4.319 4.319 4.559 -0.240 RESID 47 (C): H 8.773 8.773 8.184 0.589 RESID 48 (E): N 117.841 117.841 120.835 -2.994 RESID 48 (E): HA 3.929 3.929 4.075 -0.146 RESID 48 (E): H 7.775 7.775 8.080 -0.305 RESID 49 (D): N 116.149 116.149 116.240 -0.091 RESID 49 (D): HA 4.490 4.490 4.477 0.013 RESID 49 (D): H 6.791 6.791 8.424 -1.633 RESID 50 (H): N 121.887 121.887 119.320 2.567 RESID 50 (H): HA 4.483 4.483 4.697 -0.214 RESID 50 (H): H 7.016 7.016 7.953 -0.937 RESID 51 (C): N 118.443 118.443 120.906 -2.463 RESID 51 (C): HA 4.490 4.490 4.717 -0.227 RESID 51 (C): H 8.059 8.059 8.321 -0.262 RESID 52 (H): N 123.835 123.835 121.432 2.403 RESID 52 (H): HA 4.581 4.581 4.532 0.049 RESID 52 (H): H 8.294 8.294 8.480 -0.186 RESID 54 (V): HA 4.013 4.013 3.545 0.468 RESID 55 (C): N 116.926 116.926 117.850 -0.924 RESID 55 (C): HA 4.229 4.229 4.177 0.052 RESID 55 (C): H 7.314 7.314 8.293 -0.979 RESID 56 (K): N 117.865 117.865 121.272 -3.407 RESID 56 (K): HA 4.115 4.115 3.957 0.158 RESID 56 (K): H 6.427 6.427 8.157 -1.730 RESID 57 (D): N 122.411 122.411 119.210 3.201 RESID 57 (D): HA 4.106 4.106 4.475 -0.369 RESID 57 (D): H 8.415 8.415 8.055 0.360 RESID 58 (L): N 115.608 115.608 116.626 -1.018 RESID 58 (L): HA 4.212 4.212 4.457 -0.245 RESID 58 (L): H 7.593 7.593 7.345 0.248 RESID 59 (H): N 113.919 113.919 118.284 -4.365 RESID 59 (H): HA 4.316 4.316 4.338 -0.022 RESID 59 (H): H 7.866 7.866 7.524 0.342 RESID 60 (L): N 116.798 116.798 124.041 -7.243 RESID 60 (L): HA 4.291 4.291 4.627 -0.336 RESID 60 (L): H 7.762 7.762 8.139 -0.377 N HA C CA CB H RESID 9 (K): 4.414 -0.272 ----- ----- ----- -0.549 RESID 10 (K): 2.903 -0.588 ----- ----- ----- 0.448 RESID 11 (V): -2.201 -0.222 ----- ----- ----- 0.073 RESID 12 (A): 0.640 -0.209 ----- ----- ----- 0.340 RESID 13 (C): -0.947 0.056 ----- ----- ----- 0.928 RESID 14 (A): 2.290 -0.186 ----- ----- ----- -0.377 RESID 15 (A): ----- -0.204 ----- ----- ----- ----- RESID 16 (A): 2.208 -0.124 ----- ----- ----- 0.913 RESID 17 (I): -0.386 -0.172 ----- ----- ----- 0.907 RESID 18 (A): -0.365 0.113 ----- ----- ----- 0.551 RESID 19 (G): 0.249 ----- ----- ----- ----- 0.787 RESID 20 (A): 4.076 -0.264 ----- ----- ----- 0.286 RESID 21 (V): -0.877 -0.394 ----- ----- ----- 0.054 RESID 22 (A): 0.598 -0.092 ----- ----- ----- 0.166 RESID 23 (A): 1.562 -0.279 ----- ----- ----- 0.586 RESID 24 (C): -4.346 -0.186 ----- ----- ----- 0.519 RESID 25 (G): -2.626 ----- ----- ----- ----- -0.817 RESID 26 (G): -1.331 ----- ----- ----- ----- 0.116 RESID 27 (I): -0.484 -0.082 ----- ----- ----- -0.023 RESID 28 (D): 6.581 ----- ----- ----- ----- -1.115 RESID 29 (L): 3.051 -0.618 ----- ----- ----- 0.721 RESID 31 (C): 1.274 -0.272 ----- ----- ----- -0.591 RESID 32 (V): 3.495 -0.703 ----- ----- ----- 1.020 RESID 33 (L): -4.146 -0.292 ----- ----- ----- 0.311 RESID 34 (A): -0.519 0.028 ----- ----- ----- -0.070 RESID 35 (A): 3.499 -0.366 ----- ----- ----- 0.111 RESID 36 (L): -3.057 -0.188 ----- ----- ----- 0.843 RESID 37 (K): 3.462 -0.337 ----- ----- ----- -0.276 RESID 42 (C): ----- -0.100 ----- ----- ----- ----- RESID 43 (A): ----- -0.034 ----- ----- ----- ----- RESID 45 (C): -1.805 -0.309 ----- ----- ----- -1.209 RESID 46 (F): -0.675 -0.137 ----- ----- ----- 0.257 RESID 47 (C): -3.101 -0.240 ----- ----- ----- 0.589 RESID 48 (E): -2.994 -0.146 ----- ----- ----- -0.305 RESID 49 (D): -0.091 0.013 ----- ----- ----- -1.633 RESID 50 (H): 2.567 -0.214 ----- ----- ----- -0.937 RESID 51 (C): -2.463 -0.227 ----- ----- ----- -0.262 RESID 52 (H): 2.403 0.049 ----- ----- ----- -0.186 RESID 54 (V): ----- 0.468 ----- ----- ----- ----- RESID 55 (C): -0.924 0.052 ----- ----- ----- -0.979 RESID 56 (K): -3.407 0.158 ----- ----- ----- -1.730 RESID 57 (D): 3.201 -0.369 ----- ----- ----- 0.360 RESID 58 (L): -1.018 -0.245 ----- ----- ----- 0.248 RESID 59 (H): -4.365 -0.022 ----- ----- ----- 0.342 RESID 60 (L): -7.243 -0.336 ----- ----- ----- -0.377 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 42 Average Difference: -0.002 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 47 Average Difference: 0.139 +/- 0.242 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: 0.697 ppm Count: 42 Average Difference: 0.019 +/- 0.705 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 118.322 -0.780 RESID 8 (L): HA 4.121 4.121 4.134 -0.013 RESID 8 (L): H 7.735 7.735 8.268 -0.533 RESID 9 (K): N 123.335 123.335 117.556 5.779 RESID 9 (K): HA 4.078 4.078 4.265 -0.187 RESID 9 (K): H 7.831 7.831 7.613 0.218 RESID 10 (K): N 121.522 121.522 119.669 1.853 RESID 10 (K): HA 3.657 3.657 4.563 -0.906 RESID 10 (K): H 8.627 8.627 7.562 1.065 RESID 11 (V): N 117.576 117.576 118.276 -0.700 RESID 11 (V): HA 3.733 3.733 3.658 0.075 RESID 11 (V): H 7.491 7.491 8.422 -0.931 RESID 12 (A): N 123.018 123.018 120.144 2.874 RESID 12 (A): HA 4.131 4.131 4.019 0.112 RESID 12 (A): H 7.898 7.898 8.155 -0.257 RESID 13 (C): N 113.951 113.951 108.442 5.509 RESID 13 (C): HA 4.587 4.587 4.040 0.547 RESID 13 (C): H 8.394 8.394 8.048 0.346 RESID 14 (A): N 124.346 124.346 124.410 -0.064 RESID 14 (A): HA 4.027 4.027 4.439 -0.412 RESID 14 (A): H 7.549 7.549 7.498 0.051 RESID 15 (A): HA 4.203 4.203 3.929 0.274 RESID 16 (A): N 124.554 124.554 121.633 2.921 RESID 16 (A): HA 4.075 4.075 4.115 -0.040 RESID 16 (A): H 8.570 8.570 8.221 0.349 RESID 17 (I): N 119.462 119.462 118.509 0.953 RESID 17 (I): HA 3.416 3.416 3.692 -0.276 RESID 17 (I): H 8.475 8.475 7.489 0.986 RESID 18 (A): N 121.295 121.295 120.967 0.328 RESID 18 (A): HA 4.069 4.069 4.005 0.064 RESID 18 (A): H 8.288 8.288 8.380 -0.092 RESID 19 (G): N 105.669 105.669 104.422 1.247 RESID 19 (G): H 8.399 8.399 7.801 0.598 RESID 20 (A): N 127.175 127.175 123.977 3.198 RESID 20 (A): HA 4.081 4.081 4.316 -0.235 RESID 20 (A): H 7.972 7.972 7.273 0.699 RESID 21 (V): N 118.978 118.978 119.404 -0.426 RESID 21 (V): HA 3.365 3.365 3.609 -0.244 RESID 21 (V): H 8.435 8.435 7.484 0.951 RESID 22 (A): N 121.005 121.005 120.895 0.110 RESID 22 (A): HA 4.074 4.074 4.168 -0.094 RESID 22 (A): H 7.835 7.835 7.756 0.079 RESID 23 (A): N 121.200 121.200 119.962 1.238 RESID 23 (A): HA 4.063 4.063 4.182 -0.119 RESID 23 (A): H 8.062 8.062 7.667 0.395 RESID 24 (C): N 114.529 114.529 116.078 -1.549 RESID 24 (C): HA 4.488 4.488 4.573 -0.085 RESID 24 (C): H 8.045 8.045 7.689 0.356 RESID 25 (G): N 109.695 109.695 109.336 0.359 RESID 25 (G): H 7.916 7.916 8.116 -0.200 RESID 26 (G): N 107.481 107.481 111.053 -3.572 RESID 26 (G): H 8.056 8.056 7.766 0.290 RESID 27 (I): N 117.952 117.952 122.062 -4.110 RESID 27 (I): HA 3.745 3.745 4.562 -0.817 RESID 27 (I): H 8.342 8.342 8.400 -0.058 RESID 28 (D): N 128.285 128.285 129.243 -0.958 RESID 28 (D): H 7.060 7.060 8.575 -1.515 RESID 29 (L): N 124.546 124.546 116.907 7.639 RESID 29 (L): HA 4.002 4.002 4.738 -0.736 RESID 29 (L): H 8.907 8.907 7.941 0.966 RESID 31 (C): N 117.630 117.630 116.493 1.137 RESID 31 (C): HA 4.167 4.167 4.458 -0.291 RESID 31 (C): H 7.340 7.340 8.432 -1.092 RESID 32 (V): N 124.340 124.340 121.956 2.384 RESID 32 (V): HA 3.178 3.178 3.864 -0.686 RESID 32 (V): H 8.718 8.718 8.136 0.582 RESID 33 (L): N 117.743 117.743 123.049 -5.306 RESID 33 (L): HA 3.692 3.692 3.937 -0.245 RESID 33 (L): H 8.512 8.512 8.077 0.435 RESID 34 (A): N 120.707 120.707 116.596 4.111 RESID 34 (A): HA 4.067 4.067 4.046 0.021 RESID 34 (A): H 7.508 7.508 8.597 -1.089 RESID 35 (A): N 121.539 121.539 120.437 1.102 RESID 35 (A): HA 4.174 4.174 4.542 -0.368 RESID 35 (A): H 7.765 7.765 7.670 0.095 RESID 36 (L): N 116.961 116.961 115.490 1.471 RESID 36 (L): HA 4.207 4.207 4.678 -0.471 RESID 36 (L): H 8.322 8.322 7.372 0.950 RESID 37 (K): N 121.909 121.909 118.607 3.302 RESID 37 (K): HA 3.988 3.988 3.955 0.033 RESID 37 (K): H 7.335 7.335 7.668 -0.333 RESID 42 (C): HA 4.790 4.790 4.708 0.082 RESID 43 (A): HA 3.985 3.985 4.585 -0.600 RESID 45 (C): N 118.951 118.951 116.912 2.039 RESID 45 (C): HA 4.341 4.341 4.761 -0.420 RESID 45 (C): H 7.104 7.104 7.975 -0.871 RESID 46 (F): N 120.196 120.196 122.629 -2.433 RESID 46 (F): HA 4.599 4.599 4.319 0.280 RESID 46 (F): H 7.984 7.984 8.090 -0.106 RESID 47 (C): N 115.827 115.827 118.015 -2.188 RESID 47 (C): HA 4.319 4.319 4.425 -0.106 RESID 47 (C): H 8.773 8.773 7.885 0.888 RESID 48 (E): N 117.841 117.841 120.574 -2.733 RESID 48 (E): HA 3.929 3.929 3.880 0.049 RESID 48 (E): H 7.775 7.775 7.428 0.347 RESID 49 (D): N 116.149 116.149 115.500 0.649 RESID 49 (D): HA 4.490 4.490 4.484 0.006 RESID 49 (D): H 6.791 6.791 7.942 -1.151 RESID 50 (H): N 121.887 121.887 117.693 4.194 RESID 50 (H): HA 4.483 4.483 4.438 0.045 RESID 50 (H): H 7.016 7.016 7.285 -0.269 RESID 51 (C): N 118.443 118.443 120.270 -1.827 RESID 51 (C): HA 4.490 4.490 4.512 -0.022 RESID 51 (C): H 8.059 8.059 7.663 0.396 RESID 52 (H): N 123.835 123.835 116.742 7.093 RESID 52 (H): HA 4.581 4.581 4.722 -0.141 RESID 52 (H): H 8.294 8.294 7.606 0.688 RESID 54 (V): HA 4.013 4.013 3.884 0.129 RESID 55 (C): N 116.926 116.926 118.425 -1.499 RESID 55 (C): HA 4.229 4.229 4.381 -0.152 RESID 55 (C): H 7.314 7.314 8.209 -0.895 RESID 56 (K): N 117.865 117.865 120.353 -2.488 RESID 56 (K): HA 4.115 4.115 4.170 -0.055 RESID 56 (K): H 6.427 6.427 7.834 -1.407 RESID 57 (D): N 122.411 122.411 119.622 2.789 RESID 57 (D): HA 4.106 4.106 4.512 -0.406 RESID 57 (D): H 8.415 8.415 7.944 0.471 RESID 58 (L): N 115.608 115.608 116.629 -1.021 RESID 58 (L): HA 4.212 4.212 4.432 -0.220 RESID 58 (L): H 7.593 7.593 7.217 0.376 RESID 59 (H): N 113.919 113.919 117.791 -3.872 RESID 59 (H): HA 4.316 4.316 4.299 0.017 RESID 59 (H): H 7.866 7.866 7.772 0.094 RESID 60 (L): N 116.798 116.798 121.541 -4.743 RESID 60 (L): HA 4.291 4.291 4.631 -0.340 RESID 60 (L): H 7.762 7.762 8.477 -0.715 N HA C CA CB H RESID 9 (K): 5.779 -0.187 ----- ----- ----- 0.218 RESID 10 (K): 1.853 -0.906 ----- ----- ----- 1.065 RESID 11 (V): -0.700 0.075 ----- ----- ----- -0.931 RESID 12 (A): 2.874 0.112 ----- ----- ----- -0.257 RESID 13 (C): 5.509 0.547 ----- ----- ----- 0.346 RESID 14 (A): -0.064 -0.412 ----- ----- ----- 0.051 RESID 15 (A): ----- 0.274 ----- ----- ----- ----- RESID 16 (A): 2.921 -0.040 ----- ----- ----- 0.349 RESID 17 (I): 0.953 -0.276 ----- ----- ----- 0.986 RESID 18 (A): 0.328 0.064 ----- ----- ----- -0.092 RESID 19 (G): 1.247 ----- ----- ----- ----- 0.598 RESID 20 (A): 3.198 -0.235 ----- ----- ----- 0.699 RESID 21 (V): -0.426 -0.244 ----- ----- ----- 0.951 RESID 22 (A): 0.110 -0.094 ----- ----- ----- 0.079 RESID 23 (A): 1.238 -0.119 ----- ----- ----- 0.395 RESID 24 (C): -1.549 -0.085 ----- ----- ----- 0.356 RESID 25 (G): 0.359 ----- ----- ----- ----- -0.200 RESID 26 (G): -3.572 ----- ----- ----- ----- 0.290 RESID 27 (I): -4.110 -0.817 ----- ----- ----- -0.058 RESID 28 (D): -0.958 ----- ----- ----- ----- -1.515 RESID 29 (L): 7.639 -0.736 ----- ----- ----- 0.966 RESID 31 (C): 1.137 -0.291 ----- ----- ----- -1.092 RESID 32 (V): 2.384 -0.686 ----- ----- ----- 0.582 RESID 33 (L): -5.306 -0.245 ----- ----- ----- 0.435 RESID 34 (A): 4.111 0.021 ----- ----- ----- -1.089 RESID 35 (A): 1.102 -0.368 ----- ----- ----- 0.095 RESID 36 (L): 1.471 -0.471 ----- ----- ----- 0.950 RESID 37 (K): 3.302 0.033 ----- ----- ----- -0.333 RESID 42 (C): ----- 0.082 ----- ----- ----- ----- RESID 43 (A): ----- -0.600 ----- ----- ----- ----- RESID 45 (C): 2.039 -0.420 ----- ----- ----- -0.871 RESID 46 (F): -2.433 0.280 ----- ----- ----- -0.106 RESID 47 (C): -2.188 -0.106 ----- ----- ----- 0.888 RESID 48 (E): -2.733 0.049 ----- ----- ----- 0.347 RESID 49 (D): 0.649 0.006 ----- ----- ----- -1.151 RESID 50 (H): 4.194 0.045 ----- ----- ----- -0.269 RESID 51 (C): -1.827 -0.022 ----- ----- ----- 0.396 RESID 52 (H): 7.093 -0.141 ----- ----- ----- 0.688 RESID 54 (V): ----- 0.129 ----- ----- ----- ----- RESID 55 (C): -1.499 -0.152 ----- ----- ----- -0.895 RESID 56 (K): -2.488 -0.055 ----- ----- ----- -1.407 RESID 57 (D): 2.789 -0.406 ----- ----- ----- 0.471 RESID 58 (L): -1.021 -0.220 ----- ----- ----- 0.376 RESID 59 (H): -3.872 0.017 ----- ----- ----- 0.094 RESID 60 (L): -4.743 -0.340 ----- ----- ----- -0.715 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 42 Average Difference: -0.572 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 47 Average Difference: 0.128 +/- 0.317 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: 0.696 ppm Count: 42 Average Difference: -0.028 +/- 0.703 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 117.582 -0.040 RESID 8 (L): HA 4.121 4.121 4.075 0.046 RESID 8 (L): H 7.735 7.735 8.081 -0.346 RESID 9 (K): N 123.335 123.335 115.321 8.014 RESID 9 (K): HA 4.078 4.078 4.239 -0.161 RESID 9 (K): H 7.831 7.831 8.019 -0.188 RESID 10 (K): N 121.522 121.522 121.089 0.433 RESID 10 (K): HA 3.657 3.657 4.432 -0.775 RESID 10 (K): H 8.627 8.627 7.382 1.245 RESID 11 (V): N 117.576 117.576 116.459 1.117 RESID 11 (V): HA 3.733 3.733 3.647 0.086 RESID 11 (V): H 7.491 7.491 8.302 -0.811 RESID 12 (A): N 123.018 123.018 120.407 2.611 RESID 12 (A): HA 4.131 4.131 3.930 0.201 RESID 12 (A): H 7.898 7.898 7.891 0.007 RESID 13 (C): N 113.951 113.951 109.478 4.473 RESID 13 (C): HA 4.587 4.587 3.891 0.696 RESID 13 (C): H 8.394 8.394 8.332 0.062 RESID 14 (A): N 124.346 124.346 123.205 1.141 RESID 14 (A): HA 4.027 4.027 4.138 -0.111 RESID 14 (A): H 7.549 7.549 7.803 -0.254 RESID 15 (A): HA 4.203 4.203 4.305 -0.102 RESID 16 (A): N 124.554 124.554 119.863 4.691 RESID 16 (A): HA 4.075 4.075 4.363 -0.288 RESID 16 (A): H 8.570 8.570 7.557 1.013 RESID 17 (I): N 119.462 119.462 121.052 -1.590 RESID 17 (I): HA 3.416 3.416 3.779 -0.363 RESID 17 (I): H 8.475 8.475 8.347 0.128 RESID 18 (A): N 121.295 121.295 121.584 -0.289 RESID 18 (A): HA 4.069 4.069 4.057 0.012 RESID 18 (A): H 8.288 8.288 7.625 0.663 RESID 19 (G): N 105.669 105.669 104.978 0.691 RESID 19 (G): H 8.399 8.399 8.099 0.300 RESID 20 (A): N 127.175 127.175 124.077 3.098 RESID 20 (A): HA 4.081 4.081 4.257 -0.176 RESID 20 (A): H 7.972 7.972 7.381 0.591 RESID 21 (V): N 118.978 118.978 119.084 -0.106 RESID 21 (V): HA 3.365 3.365 3.645 -0.280 RESID 21 (V): H 8.435 8.435 7.358 1.077 RESID 22 (A): N 121.005 121.005 120.269 0.736 RESID 22 (A): HA 4.074 4.074 4.056 0.018 RESID 22 (A): H 7.835 7.835 7.651 0.184 RESID 23 (A): N 121.200 121.200 120.144 1.056 RESID 23 (A): HA 4.063 4.063 4.114 -0.051 RESID 23 (A): H 8.062 8.062 7.902 0.160 RESID 24 (C): N 114.529 114.529 115.291 -0.762 RESID 24 (C): HA 4.488 4.488 4.591 -0.103 RESID 24 (C): H 8.045 8.045 7.864 0.181 RESID 25 (G): N 109.695 109.695 109.910 -0.215 RESID 25 (G): H 7.916 7.916 8.260 -0.344 RESID 26 (G): N 107.481 107.481 108.645 -1.164 RESID 26 (G): H 8.056 8.056 7.672 0.384 RESID 27 (I): N 117.952 117.952 120.851 -2.899 RESID 27 (I): HA 3.745 3.745 4.439 -0.694 RESID 27 (I): H 8.342 8.342 8.404 -0.062 RESID 28 (D): N 128.285 128.285 128.324 -0.039 RESID 28 (D): H 7.060 7.060 8.790 -1.730 RESID 29 (L): N 124.546 124.546 117.596 6.950 RESID 29 (L): HA 4.002 4.002 4.593 -0.591 RESID 29 (L): H 8.907 8.907 7.876 1.031 RESID 31 (C): N 117.630 117.630 114.145 3.485 RESID 31 (C): HA 4.167 4.167 4.684 -0.517 RESID 31 (C): H 7.340 7.340 7.951 -0.611 RESID 32 (V): N 124.340 124.340 122.301 2.039 RESID 32 (V): HA 3.178 3.178 3.920 -0.742 RESID 32 (V): H 8.718 8.718 8.024 0.694 RESID 33 (L): N 117.743 117.743 118.232 -0.489 RESID 33 (L): HA 3.692 3.692 4.108 -0.416 RESID 33 (L): H 8.512 8.512 7.641 0.871 RESID 34 (A): N 120.707 120.707 124.627 -3.920 RESID 34 (A): HA 4.067 4.067 3.999 0.068 RESID 34 (A): H 7.508 7.508 7.566 -0.058 RESID 35 (A): N 121.539 121.539 117.237 4.302 RESID 35 (A): HA 4.174 4.174 4.437 -0.263 RESID 35 (A): H 7.765 7.765 7.981 -0.216 RESID 36 (L): N 116.961 116.961 119.865 -2.904 RESID 36 (L): HA 4.207 4.207 4.577 -0.370 RESID 36 (L): H 8.322 8.322 7.476 0.846 RESID 37 (K): N 121.909 121.909 121.004 0.905 RESID 37 (K): HA 3.988 3.988 4.089 -0.101 RESID 37 (K): H 7.335 7.335 8.127 -0.792 RESID 42 (C): HA 4.790 4.790 4.602 0.188 RESID 43 (A): HA 3.985 3.985 4.709 -0.724 RESID 45 (C): N 118.951 118.951 118.403 0.548 RESID 45 (C): HA 4.341 4.341 4.391 -0.050 RESID 45 (C): H 7.104 7.104 8.510 -1.406 RESID 46 (F): N 120.196 120.196 120.846 -0.650 RESID 46 (F): HA 4.599 4.599 4.556 0.043 RESID 46 (F): H 7.984 7.984 7.847 0.137 RESID 47 (C): N 115.827 115.827 117.211 -1.384 RESID 47 (C): HA 4.319 4.319 4.529 -0.210 RESID 47 (C): H 8.773 8.773 7.883 0.890 RESID 48 (E): N 117.841 117.841 122.918 -5.077 RESID 48 (E): HA 3.929 3.929 4.158 -0.229 RESID 48 (E): H 7.775 7.775 7.958 -0.183 RESID 49 (D): N 116.149 116.149 116.165 -0.016 RESID 49 (D): HA 4.490 4.490 4.601 -0.111 RESID 49 (D): H 6.791 6.791 8.287 -1.496 RESID 50 (H): N 121.887 121.887 118.797 3.090 RESID 50 (H): HA 4.483 4.483 4.887 -0.404 RESID 50 (H): H 7.016 7.016 7.924 -0.908 RESID 51 (C): N 118.443 118.443 120.707 -2.264 RESID 51 (C): HA 4.490 4.490 4.852 -0.362 RESID 51 (C): H 8.059 8.059 8.088 -0.029 RESID 52 (H): N 123.835 123.835 117.528 6.307 RESID 52 (H): HA 4.581 4.581 4.863 -0.282 RESID 52 (H): H 8.294 8.294 8.109 0.185 RESID 54 (V): HA 4.013 4.013 3.832 0.181 RESID 55 (C): N 116.926 116.926 118.140 -1.214 RESID 55 (C): HA 4.229 4.229 4.151 0.078 RESID 55 (C): H 7.314 7.314 8.277 -0.963 RESID 56 (K): N 117.865 117.865 118.786 -0.921 RESID 56 (K): HA 4.115 4.115 4.485 -0.370 RESID 56 (K): H 6.427 6.427 7.955 -1.528 RESID 57 (D): N 122.411 122.411 120.900 1.511 RESID 57 (D): HA 4.106 4.106 4.571 -0.465 RESID 57 (D): H 8.415 8.415 7.720 0.695 RESID 58 (L): N 115.608 115.608 117.945 -2.337 RESID 58 (L): HA 4.212 4.212 4.401 -0.189 RESID 58 (L): H 7.593 7.593 7.499 0.094 RESID 59 (H): N 113.919 113.919 119.326 -5.407 RESID 59 (H): HA 4.316 4.316 4.310 0.006 RESID 59 (H): H 7.866 7.866 7.842 0.024 RESID 60 (L): N 116.798 116.798 119.067 -2.269 RESID 60 (L): HA 4.291 4.291 4.742 -0.451 RESID 60 (L): H 7.762 7.762 8.330 -0.568 N HA C CA CB H RESID 9 (K): 8.014 -0.161 ----- ----- ----- -0.188 RESID 10 (K): 0.433 -0.775 ----- ----- ----- 1.245 RESID 11 (V): 1.117 0.086 ----- ----- ----- -0.811 RESID 12 (A): 2.611 0.201 ----- ----- ----- 0.007 RESID 13 (C): 4.473 0.696 ----- ----- ----- 0.062 RESID 14 (A): 1.141 -0.111 ----- ----- ----- -0.254 RESID 15 (A): ----- -0.102 ----- ----- ----- ----- RESID 16 (A): 4.691 -0.288 ----- ----- ----- 1.013 RESID 17 (I): -1.590 -0.363 ----- ----- ----- 0.128 RESID 18 (A): -0.289 0.012 ----- ----- ----- 0.663 RESID 19 (G): 0.691 ----- ----- ----- ----- 0.300 RESID 20 (A): 3.098 -0.176 ----- ----- ----- 0.591 RESID 21 (V): -0.106 -0.280 ----- ----- ----- 1.077 RESID 22 (A): 0.736 0.018 ----- ----- ----- 0.184 RESID 23 (A): 1.056 -0.051 ----- ----- ----- 0.160 RESID 24 (C): -0.762 -0.103 ----- ----- ----- 0.181 RESID 25 (G): -0.215 ----- ----- ----- ----- -0.344 RESID 26 (G): -1.164 ----- ----- ----- ----- 0.384 RESID 27 (I): -2.899 -0.694 ----- ----- ----- -0.062 RESID 28 (D): -0.039 ----- ----- ----- ----- -1.730 RESID 29 (L): 6.950 -0.591 ----- ----- ----- 1.031 RESID 31 (C): 3.485 -0.517 ----- ----- ----- -0.611 RESID 32 (V): 2.039 -0.742 ----- ----- ----- 0.694 RESID 33 (L): -0.489 -0.416 ----- ----- ----- 0.871 RESID 34 (A): -3.920 0.068 ----- ----- ----- -0.058 RESID 35 (A): 4.302 -0.263 ----- ----- ----- -0.216 RESID 36 (L): -2.904 -0.370 ----- ----- ----- 0.846 RESID 37 (K): 0.905 -0.101 ----- ----- ----- -0.792 RESID 42 (C): ----- 0.188 ----- ----- ----- ----- RESID 43 (A): ----- -0.724 ----- ----- ----- ----- RESID 45 (C): 0.548 -0.050 ----- ----- ----- -1.406 RESID 46 (F): -0.650 0.043 ----- ----- ----- 0.137 RESID 47 (C): -1.384 -0.210 ----- ----- ----- 0.890 RESID 48 (E): -5.077 -0.229 ----- ----- ----- -0.183 RESID 49 (D): -0.016 -0.111 ----- ----- ----- -1.496 RESID 50 (H): 3.090 -0.404 ----- ----- ----- -0.908 RESID 51 (C): -2.264 -0.362 ----- ----- ----- -0.029 RESID 52 (H): 6.307 -0.282 ----- ----- ----- 0.185 RESID 54 (V): ----- 0.181 ----- ----- ----- ----- RESID 55 (C): -1.214 0.078 ----- ----- ----- -0.963 RESID 56 (K): -0.921 -0.370 ----- ----- ----- -1.528 RESID 57 (D): 1.511 -0.465 ----- ----- ----- 0.695 RESID 58 (L): -2.337 -0.189 ----- ----- ----- 0.094 RESID 59 (H): -5.407 0.006 ----- ----- ----- 0.024 RESID 60 (L): -2.269 -0.451 ----- ----- ----- -0.568 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 42 Average Difference: -0.506 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 47 Average Difference: 0.178 +/- 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: 0.739 ppm Count: 42 Average Difference: 0.024 +/- 0.748 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 115.250 2.292 RESID 8 (L): HA 4.121 4.121 4.516 -0.395 RESID 8 (L): H 7.735 7.735 7.813 -0.078 RESID 9 (K): N 123.335 123.335 119.267 4.068 RESID 9 (K): HA 4.078 4.078 4.391 -0.313 RESID 9 (K): H 7.831 7.831 8.339 -0.508 RESID 10 (K): N 121.522 121.522 117.854 3.668 RESID 10 (K): HA 3.657 3.657 4.249 -0.592 RESID 10 (K): H 8.627 8.627 7.499 1.128 RESID 11 (V): N 117.576 117.576 118.262 -0.686 RESID 11 (V): HA 3.733 3.733 3.670 0.063 RESID 11 (V): H 7.491 7.491 8.111 -0.620 RESID 12 (A): N 123.018 123.018 118.649 4.369 RESID 12 (A): HA 4.131 4.131 3.868 0.263 RESID 12 (A): H 7.898 7.898 8.663 -0.765 RESID 13 (C): N 113.951 113.951 110.353 3.598 RESID 13 (C): HA 4.587 4.587 4.014 0.573 RESID 13 (C): H 8.394 8.394 7.896 0.498 RESID 14 (A): N 124.346 124.346 122.796 1.550 RESID 14 (A): HA 4.027 4.027 4.216 -0.189 RESID 14 (A): H 7.549 7.549 7.964 -0.415 RESID 15 (A): HA 4.203 4.203 4.533 -0.330 RESID 16 (A): N 124.554 124.554 119.293 5.261 RESID 16 (A): HA 4.075 4.075 4.733 -0.658 RESID 16 (A): H 8.570 8.570 7.276 1.294 RESID 17 (I): N 119.462 119.462 121.697 -2.235 RESID 17 (I): HA 3.416 3.416 3.666 -0.250 RESID 17 (I): H 8.475 8.475 7.785 0.690 RESID 18 (A): N 121.295 121.295 121.809 -0.514 RESID 18 (A): HA 4.069 4.069 4.000 0.069 RESID 18 (A): H 8.288 8.288 7.722 0.566 RESID 19 (G): N 105.669 105.669 105.450 0.219 RESID 19 (G): H 8.399 8.399 8.094 0.305 RESID 20 (A): N 127.175 127.175 124.429 2.746 RESID 20 (A): HA 4.081 4.081 4.056 0.025 RESID 20 (A): H 7.972 7.972 7.550 0.422 RESID 21 (V): N 118.978 118.978 118.980 -0.002 RESID 21 (V): HA 3.365 3.365 3.898 -0.533 RESID 21 (V): H 8.435 8.435 8.114 0.321 RESID 22 (A): N 121.005 121.005 121.666 -0.661 RESID 22 (A): HA 4.074 4.074 4.088 -0.014 RESID 22 (A): H 7.835 7.835 7.670 0.165 RESID 23 (A): N 121.200 121.200 120.158 1.042 RESID 23 (A): HA 4.063 4.063 4.172 -0.109 RESID 23 (A): H 8.062 8.062 7.505 0.557 RESID 24 (C): N 114.529 114.529 114.695 -0.166 RESID 24 (C): HA 4.488 4.488 4.709 -0.221 RESID 24 (C): H 8.045 8.045 7.920 0.125 RESID 25 (G): N 109.695 109.695 108.951 0.744 RESID 25 (G): H 7.916 7.916 7.906 0.010 RESID 26 (G): N 107.481 107.481 107.781 -0.300 RESID 26 (G): H 8.056 8.056 8.161 -0.105 RESID 27 (I): N 117.952 117.952 116.682 1.270 RESID 27 (I): HA 3.745 3.745 4.229 -0.484 RESID 27 (I): H 8.342 8.342 8.208 0.134 RESID 28 (D): N 128.285 128.285 125.074 3.211 RESID 28 (D): H 7.060 7.060 8.089 -1.029 RESID 29 (L): N 124.546 124.546 116.954 7.592 RESID 29 (L): HA 4.002 4.002 4.714 -0.712 RESID 29 (L): H 8.907 8.907 8.371 0.536 RESID 31 (C): N 117.630 117.630 110.816 6.814 RESID 31 (C): HA 4.167 4.167 4.745 -0.578 RESID 31 (C): H 7.340 7.340 7.866 -0.526 RESID 32 (V): N 124.340 124.340 123.511 0.829 RESID 32 (V): HA 3.178 3.178 3.882 -0.704 RESID 32 (V): H 8.718 8.718 7.835 0.883 RESID 33 (L): N 117.743 117.743 118.437 -0.694 RESID 33 (L): HA 3.692 3.692 4.078 -0.386 RESID 33 (L): H 8.512 8.512 8.201 0.311 RESID 34 (A): N 120.707 120.707 122.732 -2.025 RESID 34 (A): HA 4.067 4.067 3.994 0.073 RESID 34 (A): H 7.508 7.508 7.618 -0.110 RESID 35 (A): N 121.539 121.539 119.681 1.858 RESID 35 (A): HA 4.174 4.174 4.128 0.046 RESID 35 (A): H 7.765 7.765 7.966 -0.201 RESID 36 (L): N 116.961 116.961 119.126 -2.165 RESID 36 (L): HA 4.207 4.207 4.263 -0.056 RESID 36 (L): H 8.322 8.322 7.989 0.333 RESID 37 (K): N 121.909 121.909 117.002 4.907 RESID 37 (K): HA 3.988 3.988 4.282 -0.294 RESID 37 (K): H 7.335 7.335 7.732 -0.397 RESID 42 (C): HA 4.790 4.790 4.194 0.596 RESID 43 (A): HA 3.985 3.985 4.363 -0.378 RESID 45 (C): N 118.951 118.951 118.722 0.229 RESID 45 (C): HA 4.341 4.341 4.317 0.024 RESID 45 (C): H 7.104 7.104 8.324 -1.220 RESID 46 (F): N 120.196 120.196 117.494 2.702 RESID 46 (F): HA 4.599 4.599 4.803 -0.204 RESID 46 (F): H 7.984 7.984 7.536 0.448 RESID 47 (C): N 115.827 115.827 120.755 -4.928 RESID 47 (C): HA 4.319 4.319 4.193 0.126 RESID 47 (C): H 8.773 8.773 7.388 1.385 RESID 48 (E): N 117.841 117.841 120.658 -2.817 RESID 48 (E): HA 3.929 3.929 4.013 -0.084 RESID 48 (E): H 7.775 7.775 7.777 -0.002 RESID 49 (D): N 116.149 116.149 118.637 -2.488 RESID 49 (D): HA 4.490 4.490 4.502 -0.012 RESID 49 (D): H 6.791 6.791 8.508 -1.717 RESID 50 (H): N 121.887 121.887 114.178 7.709 RESID 50 (H): HA 4.483 4.483 5.023 -0.540 RESID 50 (H): H 7.016 7.016 8.125 -1.109 RESID 51 (C): N 118.443 118.443 121.889 -3.446 RESID 51 (C): HA 4.490 4.490 4.748 -0.258 RESID 51 (C): H 8.059 8.059 8.947 -0.888 RESID 52 (H): N 123.835 123.835 120.168 3.667 RESID 52 (H): HA 4.581 4.581 4.424 0.157 RESID 52 (H): H 8.294 8.294 8.131 0.163 RESID 54 (V): HA 4.013 4.013 4.145 -0.132 RESID 55 (C): N 116.926 116.926 118.868 -1.942 RESID 55 (C): HA 4.229 4.229 4.332 -0.103 RESID 55 (C): H 7.314 7.314 7.883 -0.569 RESID 56 (K): N 117.865 117.865 119.812 -1.947 RESID 56 (K): HA 4.115 4.115 4.202 -0.087 RESID 56 (K): H 6.427 6.427 7.852 -1.425 RESID 57 (D): N 122.411 122.411 119.273 3.138 RESID 57 (D): HA 4.106 4.106 4.426 -0.320 RESID 57 (D): H 8.415 8.415 7.829 0.586 RESID 58 (L): N 115.608 115.608 117.819 -2.211 RESID 58 (L): HA 4.212 4.212 4.411 -0.199 RESID 58 (L): H 7.593 7.593 7.664 -0.071 RESID 59 (H): N 113.919 113.919 118.485 -4.566 RESID 59 (H): HA 4.316 4.316 4.708 -0.392 RESID 59 (H): H 7.866 7.866 8.018 -0.152 RESID 60 (L): N 116.798 116.798 126.180 -9.382 RESID 60 (L): HA 4.291 4.291 4.482 -0.191 RESID 60 (L): H 7.762 7.762 8.111 -0.349 N HA C CA CB H RESID 9 (K): 4.068 -0.313 ----- ----- ----- -0.508 RESID 10 (K): 3.668 -0.592 ----- ----- ----- 1.128 RESID 11 (V): -0.686 0.063 ----- ----- ----- -0.620 RESID 12 (A): 4.369 0.263 ----- ----- ----- -0.765 RESID 13 (C): 3.598 0.573 ----- ----- ----- 0.498 RESID 14 (A): 1.550 -0.189 ----- ----- ----- -0.415 RESID 15 (A): ----- -0.330 ----- ----- ----- ----- RESID 16 (A): 5.261 -0.658 ----- ----- ----- 1.294 RESID 17 (I): -2.235 -0.250 ----- ----- ----- 0.690 RESID 18 (A): -0.514 0.069 ----- ----- ----- 0.566 RESID 19 (G): 0.219 ----- ----- ----- ----- 0.305 RESID 20 (A): 2.746 0.025 ----- ----- ----- 0.422 RESID 21 (V): -0.002 -0.533 ----- ----- ----- 0.321 RESID 22 (A): -0.661 -0.014 ----- ----- ----- 0.165 RESID 23 (A): 1.042 -0.109 ----- ----- ----- 0.557 RESID 24 (C): -0.166 -0.221 ----- ----- ----- 0.125 RESID 25 (G): 0.744 ----- ----- ----- ----- 0.010 RESID 26 (G): -0.300 ----- ----- ----- ----- -0.105 RESID 27 (I): 1.270 -0.484 ----- ----- ----- 0.134 RESID 28 (D): 3.211 ----- ----- ----- ----- -1.029 RESID 29 (L): 7.592 -0.712 ----- ----- ----- 0.536 RESID 31 (C): 6.814 -0.578 ----- ----- ----- -0.526 RESID 32 (V): 0.829 -0.704 ----- ----- ----- 0.883 RESID 33 (L): -0.694 -0.386 ----- ----- ----- 0.311 RESID 34 (A): -2.025 0.073 ----- ----- ----- -0.110 RESID 35 (A): 1.858 0.046 ----- ----- ----- -0.201 RESID 36 (L): -2.165 -0.056 ----- ----- ----- 0.333 RESID 37 (K): 4.907 -0.294 ----- ----- ----- -0.397 RESID 42 (C): ----- 0.596 ----- ----- ----- ----- RESID 43 (A): ----- -0.378 ----- ----- ----- ----- RESID 45 (C): 0.229 0.024 ----- ----- ----- -1.220 RESID 46 (F): 2.702 -0.204 ----- ----- ----- 0.448 RESID 47 (C): -4.928 0.126 ----- ----- ----- 1.385 RESID 48 (E): -2.817 -0.084 ----- ----- ----- -0.002 RESID 49 (D): -2.488 -0.012 ----- ----- ----- -1.717 RESID 50 (H): 7.709 -0.540 ----- ----- ----- -1.109 RESID 51 (C): -3.446 -0.258 ----- ----- ----- -0.888 RESID 52 (H): 3.667 0.157 ----- ----- ----- 0.163 RESID 54 (V): ----- -0.132 ----- ----- ----- ----- RESID 55 (C): -1.942 -0.103 ----- ----- ----- -0.569 RESID 56 (K): -1.947 -0.087 ----- ----- ----- -1.425 RESID 57 (D): 3.138 -0.320 ----- ----- ----- 0.586 RESID 58 (L): -2.211 -0.199 ----- ----- ----- -0.071 RESID 59 (H): -4.566 -0.392 ----- ----- ----- -0.152 RESID 60 (L): -9.382 -0.191 ----- ----- ----- -0.349 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 42 Average Difference: -0.722 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 47 Average Difference: 0.138 +/- 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: 0.697 ppm Count: 42 Average Difference: 0.033 +/- 0.705 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 121.344 -3.802 RESID 8 (L): HA 4.121 4.121 4.122 -0.001 RESID 8 (L): H 7.735 7.735 8.089 -0.354 RESID 9 (K): N 123.335 123.335 116.696 6.639 RESID 9 (K): HA 4.078 4.078 4.173 -0.095 RESID 9 (K): H 7.831 7.831 7.799 0.032 RESID 10 (K): N 121.522 121.522 118.163 3.359 RESID 10 (K): HA 3.657 3.657 4.320 -0.663 RESID 10 (K): H 8.627 8.627 7.515 1.112 RESID 11 (V): N 117.576 117.576 117.096 0.480 RESID 11 (V): HA 3.733 3.733 4.184 -0.451 RESID 11 (V): H 7.491 7.491 7.575 -0.084 RESID 12 (A): N 123.018 123.018 123.018 0.000 RESID 12 (A): HA 4.131 4.131 4.429 -0.298 RESID 12 (A): H 7.898 7.898 8.066 -0.168 RESID 13 (C): N 113.951 113.951 113.900 0.051 RESID 13 (C): HA 4.587 4.587 4.461 0.126 RESID 13 (C): H 8.394 8.394 8.142 0.252 RESID 14 (A): N 124.346 124.346 122.561 1.785 RESID 14 (A): HA 4.027 4.027 4.260 -0.233 RESID 14 (A): H 7.549 7.549 7.852 -0.303 RESID 15 (A): HA 4.203 4.203 4.325 -0.122 RESID 16 (A): N 124.554 124.554 121.952 2.602 RESID 16 (A): HA 4.075 4.075 4.207 -0.132 RESID 16 (A): H 8.570 8.570 7.767 0.803 RESID 17 (I): N 119.462 119.462 119.367 0.095 RESID 17 (I): HA 3.416 3.416 3.778 -0.362 RESID 17 (I): H 8.475 8.475 7.462 1.013 RESID 18 (A): N 121.295 121.295 120.926 0.369 RESID 18 (A): HA 4.069 4.069 3.960 0.109 RESID 18 (A): H 8.288 8.288 8.498 -0.210 RESID 19 (G): N 105.669 105.669 104.618 1.051 RESID 19 (G): H 8.399 8.399 7.630 0.769 RESID 20 (A): N 127.175 127.175 124.699 2.476 RESID 20 (A): HA 4.081 4.081 4.259 -0.178 RESID 20 (A): H 7.972 7.972 7.590 0.382 RESID 21 (V): N 118.978 118.978 120.001 -1.023 RESID 21 (V): HA 3.365 3.365 3.770 -0.405 RESID 21 (V): H 8.435 8.435 7.591 0.844 RESID 22 (A): N 121.005 121.005 121.024 -0.019 RESID 22 (A): HA 4.074 4.074 4.072 0.002 RESID 22 (A): H 7.835 7.835 7.524 0.311 RESID 23 (A): N 121.200 121.200 120.348 0.852 RESID 23 (A): HA 4.063 4.063 4.071 -0.008 RESID 23 (A): H 8.062 8.062 7.730 0.332 RESID 24 (C): N 114.529 114.529 115.474 -0.945 RESID 24 (C): HA 4.488 4.488 4.588 -0.100 RESID 24 (C): H 8.045 8.045 7.980 0.065 RESID 25 (G): N 109.695 109.695 108.802 0.893 RESID 25 (G): H 7.916 7.916 8.012 -0.096 RESID 26 (G): N 107.481 107.481 107.628 -0.147 RESID 26 (G): H 8.056 8.056 8.037 0.019 RESID 27 (I): N 117.952 117.952 120.295 -2.343 RESID 27 (I): HA 3.745 3.745 4.608 -0.863 RESID 27 (I): H 8.342 8.342 8.335 0.007 RESID 28 (D): N 128.285 128.285 127.576 0.709 RESID 28 (D): H 7.060 7.060 8.874 -1.814 RESID 29 (L): N 124.546 124.546 117.656 6.890 RESID 29 (L): HA 4.002 4.002 4.719 -0.717 RESID 29 (L): H 8.907 8.907 8.319 0.588 RESID 31 (C): N 117.630 117.630 113.004 4.626 RESID 31 (C): HA 4.167 4.167 4.470 -0.303 RESID 31 (C): H 7.340 7.340 8.597 -1.257 RESID 32 (V): N 124.340 124.340 122.041 2.299 RESID 32 (V): HA 3.178 3.178 3.881 -0.703 RESID 32 (V): H 8.718 8.718 7.470 1.248 RESID 33 (L): N 117.743 117.743 121.258 -3.515 RESID 33 (L): HA 3.692 3.692 4.002 -0.310 RESID 33 (L): H 8.512 8.512 8.440 0.072 RESID 34 (A): N 120.707 120.707 121.250 -0.543 RESID 34 (A): HA 4.067 4.067 3.918 0.149 RESID 34 (A): H 7.508 7.508 7.609 -0.101 RESID 35 (A): N 121.539 121.539 118.282 3.257 RESID 35 (A): HA 4.174 4.174 4.155 0.019 RESID 35 (A): H 7.765 7.765 7.646 0.119 RESID 36 (L): N 116.961 116.961 117.242 -0.281 RESID 36 (L): HA 4.207 4.207 4.478 -0.271 RESID 36 (L): H 8.322 8.322 7.418 0.904 RESID 37 (K): N 121.909 121.909 120.625 1.284 RESID 37 (K): HA 3.988 3.988 4.245 -0.257 RESID 37 (K): H 7.335 7.335 8.020 -0.685 RESID 42 (C): HA 4.790 4.790 4.512 0.278 RESID 43 (A): HA 3.985 3.985 3.915 0.070 RESID 45 (C): N 118.951 118.951 120.270 -1.319 RESID 45 (C): HA 4.341 4.341 4.560 -0.219 RESID 45 (C): H 7.104 7.104 7.602 -0.498 RESID 46 (F): N 120.196 120.196 122.015 -1.819 RESID 46 (F): HA 4.599 4.599 4.402 0.197 RESID 46 (F): H 7.984 7.984 7.737 0.247 RESID 47 (C): N 115.827 115.827 121.107 -5.280 RESID 47 (C): HA 4.319 4.319 4.839 -0.520 RESID 47 (C): H 8.773 8.773 8.344 0.429 RESID 48 (E): N 117.841 117.841 123.972 -6.131 RESID 48 (E): HA 3.929 3.929 4.375 -0.446 RESID 48 (E): H 7.775 7.775 7.754 0.021 RESID 49 (D): N 116.149 116.149 118.592 -2.443 RESID 49 (D): HA 4.490 4.490 4.543 -0.053 RESID 49 (D): H 6.791 6.791 8.614 -1.823 RESID 50 (H): N 121.887 121.887 117.394 4.493 RESID 50 (H): HA 4.483 4.483 4.650 -0.167 RESID 50 (H): H 7.016 7.016 7.876 -0.860 RESID 51 (C): N 118.443 118.443 125.686 -7.243 RESID 51 (C): HA 4.490 4.490 4.236 0.254 RESID 51 (C): H 8.059 8.059 8.589 -0.530 RESID 52 (H): N 123.835 123.835 118.920 4.915 RESID 52 (H): HA 4.581 4.581 4.699 -0.118 RESID 52 (H): H 8.294 8.294 7.941 0.353 RESID 54 (V): HA 4.013 4.013 3.709 0.304 RESID 55 (C): N 116.926 116.926 118.480 -1.554 RESID 55 (C): HA 4.229 4.229 4.184 0.045 RESID 55 (C): H 7.314 7.314 8.109 -0.795 RESID 56 (K): N 117.865 117.865 121.607 -3.742 RESID 56 (K): HA 4.115 4.115 3.964 0.151 RESID 56 (K): H 6.427 6.427 7.676 -1.249 RESID 57 (D): N 122.411 122.411 118.671 3.740 RESID 57 (D): HA 4.106 4.106 4.310 -0.204 RESID 57 (D): H 8.415 8.415 7.482 0.933 RESID 58 (L): N 115.608 115.608 118.205 -2.597 RESID 58 (L): HA 4.212 4.212 4.315 -0.103 RESID 58 (L): H 7.593 7.593 7.425 0.168 RESID 59 (H): N 113.919 113.919 116.590 -2.671 RESID 59 (H): HA 4.316 4.316 4.289 0.027 RESID 59 (H): H 7.866 7.866 7.545 0.321 RESID 60 (L): N 116.798 116.798 115.466 1.332 RESID 60 (L): HA 4.291 4.291 4.835 -0.544 RESID 60 (L): H 7.762 7.762 8.211 -0.449 N HA C CA CB H RESID 9 (K): 6.639 -0.095 ----- ----- ----- 0.032 RESID 10 (K): 3.359 -0.663 ----- ----- ----- 1.112 RESID 11 (V): 0.480 -0.451 ----- ----- ----- -0.084 RESID 12 (A): 0.000 -0.298 ----- ----- ----- -0.168 RESID 13 (C): 0.051 0.126 ----- ----- ----- 0.252 RESID 14 (A): 1.785 -0.233 ----- ----- ----- -0.303 RESID 15 (A): ----- -0.122 ----- ----- ----- ----- RESID 16 (A): 2.602 -0.132 ----- ----- ----- 0.803 RESID 17 (I): 0.095 -0.362 ----- ----- ----- 1.013 RESID 18 (A): 0.369 0.109 ----- ----- ----- -0.210 RESID 19 (G): 1.051 ----- ----- ----- ----- 0.769 RESID 20 (A): 2.476 -0.178 ----- ----- ----- 0.382 RESID 21 (V): -1.023 -0.405 ----- ----- ----- 0.844 RESID 22 (A): -0.019 0.002 ----- ----- ----- 0.311 RESID 23 (A): 0.852 -0.008 ----- ----- ----- 0.332 RESID 24 (C): -0.945 -0.100 ----- ----- ----- 0.065 RESID 25 (G): 0.893 ----- ----- ----- ----- -0.096 RESID 26 (G): -0.147 ----- ----- ----- ----- 0.019 RESID 27 (I): -2.343 -0.863 ----- ----- ----- 0.007 RESID 28 (D): 0.709 ----- ----- ----- ----- -1.814 RESID 29 (L): 6.890 -0.717 ----- ----- ----- 0.588 RESID 31 (C): 4.626 -0.303 ----- ----- ----- -1.257 RESID 32 (V): 2.299 -0.703 ----- ----- ----- 1.248 RESID 33 (L): -3.515 -0.310 ----- ----- ----- 0.072 RESID 34 (A): -0.543 0.149 ----- ----- ----- -0.101 RESID 35 (A): 3.257 0.019 ----- ----- ----- 0.119 RESID 36 (L): -0.281 -0.271 ----- ----- ----- 0.904 RESID 37 (K): 1.284 -0.257 ----- ----- ----- -0.685 RESID 42 (C): ----- 0.278 ----- ----- ----- ----- RESID 43 (A): ----- 0.070 ----- ----- ----- ----- RESID 45 (C): -1.319 -0.219 ----- ----- ----- -0.498 RESID 46 (F): -1.819 0.197 ----- ----- ----- 0.247 RESID 47 (C): -5.280 -0.520 ----- ----- ----- 0.429 RESID 48 (E): -6.131 -0.446 ----- ----- ----- 0.021 RESID 49 (D): -2.443 -0.053 ----- ----- ----- -1.823 RESID 50 (H): 4.493 -0.167 ----- ----- ----- -0.860 RESID 51 (C): -7.243 0.254 ----- ----- ----- -0.530 RESID 52 (H): 4.915 -0.118 ----- ----- ----- 0.353 RESID 54 (V): ----- 0.304 ----- ----- ----- ----- RESID 55 (C): -1.554 0.045 ----- ----- ----- -0.795 RESID 56 (K): -3.742 0.151 ----- ----- ----- -1.249 RESID 57 (D): 3.740 -0.204 ----- ----- ----- 0.933 RESID 58 (L): -2.597 -0.103 ----- ----- ----- 0.168 RESID 59 (H): -2.671 0.027 ----- ----- ----- 0.321 RESID 60 (L): 1.332 -0.544 ----- ----- ----- -0.449 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 42 Average Difference: -0.161 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 47 Average Difference: 0.133 +/- 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: 0.714 ppm Count: 42 Average Difference: -0.002 +/- 0.722 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 120.844 -3.302 RESID 8 (L): HA 4.121 4.121 4.179 -0.058 RESID 8 (L): H 7.735 7.735 8.299 -0.564 RESID 9 (K): N 123.335 123.335 115.284 8.051 RESID 9 (K): HA 4.078 4.078 4.338 -0.260 RESID 9 (K): H 7.831 7.831 8.257 -0.426 RESID 10 (K): N 121.522 121.522 118.530 2.992 RESID 10 (K): HA 3.657 3.657 4.427 -0.770 RESID 10 (K): H 8.627 8.627 7.428 1.199 RESID 11 (V): N 117.576 117.576 121.017 -3.441 RESID 11 (V): HA 3.733 3.733 3.757 -0.024 RESID 11 (V): H 7.491 7.491 7.365 0.126 RESID 12 (A): N 123.018 123.018 119.712 3.306 RESID 12 (A): HA 4.131 4.131 4.359 -0.228 RESID 12 (A): H 7.898 7.898 7.812 0.086 RESID 13 (C): N 113.951 113.951 114.683 -0.732 RESID 13 (C): HA 4.587 4.587 4.176 0.411 RESID 13 (C): H 8.394 8.394 8.367 0.027 RESID 14 (A): N 124.346 124.346 123.006 1.340 RESID 14 (A): HA 4.027 4.027 4.303 -0.276 RESID 14 (A): H 7.549 7.549 8.121 -0.572 RESID 15 (A): HA 4.203 4.203 4.619 -0.416 RESID 16 (A): N 124.554 124.554 121.309 3.245 RESID 16 (A): HA 4.075 4.075 4.327 -0.252 RESID 16 (A): H 8.570 8.570 8.050 0.520 RESID 17 (I): N 119.462 119.462 116.500 2.962 RESID 17 (I): HA 3.416 3.416 3.982 -0.566 RESID 17 (I): H 8.475 8.475 7.943 0.532 RESID 18 (A): N 121.295 121.295 120.340 0.955 RESID 18 (A): HA 4.069 4.069 4.515 -0.446 RESID 18 (A): H 8.288 8.288 7.286 1.002 RESID 19 (G): N 105.669 105.669 107.279 -1.610 RESID 19 (G): H 8.399 8.399 7.723 0.676 RESID 20 (A): N 127.175 127.175 124.636 2.539 RESID 20 (A): HA 4.081 4.081 4.313 -0.232 RESID 20 (A): H 7.972 7.972 7.912 0.060 RESID 21 (V): N 118.978 118.978 119.064 -0.086 RESID 21 (V): HA 3.365 3.365 3.736 -0.371 RESID 21 (V): H 8.435 8.435 7.664 0.771 RESID 22 (A): N 121.005 121.005 121.545 -0.540 RESID 22 (A): HA 4.074 4.074 4.130 -0.056 RESID 22 (A): H 7.835 7.835 7.641 0.194 RESID 23 (A): N 121.200 121.200 119.827 1.373 RESID 23 (A): HA 4.063 4.063 4.092 -0.029 RESID 23 (A): H 8.062 8.062 7.800 0.262 RESID 24 (C): N 114.529 114.529 115.893 -1.364 RESID 24 (C): HA 4.488 4.488 4.594 -0.106 RESID 24 (C): H 8.045 8.045 7.756 0.289 RESID 25 (G): N 109.695 109.695 108.772 0.923 RESID 25 (G): H 7.916 7.916 7.650 0.266 RESID 26 (G): N 107.481 107.481 107.455 0.026 RESID 26 (G): H 8.056 8.056 7.776 0.280 RESID 27 (I): N 117.952 117.952 120.235 -2.283 RESID 27 (I): HA 3.745 3.745 4.207 -0.462 RESID 27 (I): H 8.342 8.342 8.277 0.065 RESID 28 (D): N 128.285 128.285 127.804 0.481 RESID 28 (D): H 7.060 7.060 8.524 -1.464 RESID 29 (L): N 124.546 124.546 117.466 7.080 RESID 29 (L): HA 4.002 4.002 4.397 -0.395 RESID 29 (L): H 8.907 8.907 8.238 0.669 RESID 31 (C): N 117.630 117.630 113.477 4.153 RESID 31 (C): HA 4.167 4.167 4.539 -0.372 RESID 31 (C): H 7.340 7.340 8.599 -1.259 RESID 32 (V): N 124.340 124.340 122.853 1.487 RESID 32 (V): HA 3.178 3.178 3.889 -0.711 RESID 32 (V): H 8.718 8.718 7.842 0.876 RESID 33 (L): N 117.743 117.743 121.916 -4.173 RESID 33 (L): HA 3.692 3.692 3.892 -0.200 RESID 33 (L): H 8.512 8.512 8.473 0.039 RESID 34 (A): N 120.707 120.707 123.181 -2.474 RESID 34 (A): HA 4.067 4.067 3.980 0.087 RESID 34 (A): H 7.508 7.508 7.650 -0.142 RESID 35 (A): N 121.539 121.539 116.921 4.618 RESID 35 (A): HA 4.174 4.174 4.452 -0.278 RESID 35 (A): H 7.765 7.765 7.669 0.096 RESID 36 (L): N 116.961 116.961 119.468 -2.507 RESID 36 (L): HA 4.207 4.207 4.577 -0.370 RESID 36 (L): H 8.322 8.322 7.768 0.554 RESID 37 (K): N 121.909 121.909 120.497 1.412 RESID 37 (K): HA 3.988 3.988 4.156 -0.168 RESID 37 (K): H 7.335 7.335 7.777 -0.442 RESID 42 (C): HA 4.790 4.790 4.555 0.235 RESID 43 (A): HA 3.985 3.985 4.429 -0.444 RESID 45 (C): N 118.951 118.951 119.447 -0.496 RESID 45 (C): HA 4.341 4.341 4.710 -0.369 RESID 45 (C): H 7.104 7.104 7.897 -0.793 RESID 46 (F): N 120.196 120.196 121.651 -1.455 RESID 46 (F): HA 4.599 4.599 4.645 -0.046 RESID 46 (F): H 7.984 7.984 8.575 -0.591 RESID 47 (C): N 115.827 115.827 119.920 -4.093 RESID 47 (C): HA 4.319 4.319 4.891 -0.572 RESID 47 (C): H 8.773 8.773 8.173 0.600 RESID 48 (E): N 117.841 117.841 123.243 -5.402 RESID 48 (E): HA 3.929 3.929 4.268 -0.339 RESID 48 (E): H 7.775 7.775 7.936 -0.161 RESID 49 (D): N 116.149 116.149 115.313 0.836 RESID 49 (D): HA 4.490 4.490 4.669 -0.179 RESID 49 (D): H 6.791 6.791 8.319 -1.528 RESID 50 (H): N 121.887 121.887 119.667 2.220 RESID 50 (H): HA 4.483 4.483 4.879 -0.396 RESID 50 (H): H 7.016 7.016 8.046 -1.030 RESID 51 (C): N 118.443 118.443 119.917 -1.474 RESID 51 (C): HA 4.490 4.490 4.618 -0.128 RESID 51 (C): H 8.059 8.059 8.444 -0.385 RESID 52 (H): N 123.835 123.835 121.808 2.027 RESID 52 (H): HA 4.581 4.581 4.255 0.326 RESID 52 (H): H 8.294 8.294 8.638 -0.344 RESID 54 (V): HA 4.013 4.013 4.049 -0.036 RESID 55 (C): N 116.926 116.926 117.711 -0.785 RESID 55 (C): HA 4.229 4.229 4.302 -0.073 RESID 55 (C): H 7.314 7.314 8.244 -0.930 RESID 56 (K): N 117.865 117.865 119.998 -2.133 RESID 56 (K): HA 4.115 4.115 4.130 -0.015 RESID 56 (K): H 6.427 6.427 8.106 -1.679 RESID 57 (D): N 122.411 122.411 119.248 3.163 RESID 57 (D): HA 4.106 4.106 4.427 -0.321 RESID 57 (D): H 8.415 8.415 8.016 0.399 RESID 58 (L): N 115.608 115.608 117.432 -1.824 RESID 58 (L): HA 4.212 4.212 4.268 -0.056 RESID 58 (L): H 7.593 7.593 7.532 0.061 RESID 59 (H): N 113.919 113.919 116.479 -2.560 RESID 59 (H): HA 4.316 4.316 4.233 0.083 RESID 59 (H): H 7.866 7.866 7.814 0.052 RESID 60 (L): N 116.798 116.798 118.437 -1.639 RESID 60 (L): HA 4.291 4.291 4.551 -0.260 RESID 60 (L): H 7.762 7.762 7.780 -0.018 N HA C CA CB H RESID 9 (K): 8.051 -0.260 ----- ----- ----- -0.426 RESID 10 (K): 2.992 -0.770 ----- ----- ----- 1.199 RESID 11 (V): -3.441 -0.024 ----- ----- ----- 0.126 RESID 12 (A): 3.306 -0.228 ----- ----- ----- 0.086 RESID 13 (C): -0.732 0.411 ----- ----- ----- 0.027 RESID 14 (A): 1.340 -0.276 ----- ----- ----- -0.572 RESID 15 (A): ----- -0.416 ----- ----- ----- ----- RESID 16 (A): 3.245 -0.252 ----- ----- ----- 0.520 RESID 17 (I): 2.962 -0.566 ----- ----- ----- 0.532 RESID 18 (A): 0.955 -0.446 ----- ----- ----- 1.002 RESID 19 (G): -1.610 ----- ----- ----- ----- 0.676 RESID 20 (A): 2.539 -0.232 ----- ----- ----- 0.060 RESID 21 (V): -0.086 -0.371 ----- ----- ----- 0.771 RESID 22 (A): -0.540 -0.056 ----- ----- ----- 0.194 RESID 23 (A): 1.373 -0.029 ----- ----- ----- 0.262 RESID 24 (C): -1.364 -0.106 ----- ----- ----- 0.289 RESID 25 (G): 0.923 ----- ----- ----- ----- 0.266 RESID 26 (G): 0.026 ----- ----- ----- ----- 0.280 RESID 27 (I): -2.283 -0.462 ----- ----- ----- 0.065 RESID 28 (D): 0.481 ----- ----- ----- ----- -1.464 RESID 29 (L): 7.080 -0.395 ----- ----- ----- 0.669 RESID 31 (C): 4.153 -0.372 ----- ----- ----- -1.259 RESID 32 (V): 1.487 -0.711 ----- ----- ----- 0.876 RESID 33 (L): -4.173 -0.200 ----- ----- ----- 0.039 RESID 34 (A): -2.474 0.087 ----- ----- ----- -0.142 RESID 35 (A): 4.618 -0.278 ----- ----- ----- 0.096 RESID 36 (L): -2.507 -0.370 ----- ----- ----- 0.554 RESID 37 (K): 1.412 -0.168 ----- ----- ----- -0.442 RESID 42 (C): ----- 0.235 ----- ----- ----- ----- RESID 43 (A): ----- -0.444 ----- ----- ----- ----- RESID 45 (C): -0.496 -0.369 ----- ----- ----- -0.793 RESID 46 (F): -1.455 -0.046 ----- ----- ----- -0.591 RESID 47 (C): -4.093 -0.572 ----- ----- ----- 0.600 RESID 48 (E): -5.402 -0.339 ----- ----- ----- -0.161 RESID 49 (D): 0.836 -0.179 ----- ----- ----- -1.528 RESID 50 (H): 2.220 -0.396 ----- ----- ----- -1.030 RESID 51 (C): -1.474 -0.128 ----- ----- ----- -0.385 RESID 52 (H): 2.027 0.326 ----- ----- ----- -0.344 RESID 54 (V): ----- -0.036 ----- ----- ----- ----- RESID 55 (C): -0.785 -0.073 ----- ----- ----- -0.930 RESID 56 (K): -2.133 -0.015 ----- ----- ----- -1.679 RESID 57 (D): 3.163 -0.321 ----- ----- ----- 0.399 RESID 58 (L): -1.824 -0.056 ----- ----- ----- 0.061 RESID 59 (H): -2.560 0.083 ----- ----- ----- 0.052 RESID 60 (L): -1.639 -0.260 ----- ----- ----- -0.018 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 42 Average Difference: -0.258 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 47 Average Difference: 0.179 +/- 0.279 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: 0.683 ppm Count: 42 Average Difference: 0.063 +/- 0.688 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 119.982 -2.440 RESID 8 (L): HA 4.121 4.121 4.180 -0.059 RESID 8 (L): H 7.735 7.735 7.760 -0.025 RESID 9 (K): N 123.335 123.335 115.472 7.863 RESID 9 (K): HA 4.078 4.078 4.269 -0.191 RESID 9 (K): H 7.831 7.831 8.315 -0.484 RESID 10 (K): N 121.522 121.522 120.967 0.555 RESID 10 (K): HA 3.657 3.657 4.303 -0.646 RESID 10 (K): H 8.627 8.627 7.378 1.249 RESID 11 (V): N 117.576 117.576 118.466 -0.890 RESID 11 (V): HA 3.733 3.733 3.783 -0.050 RESID 11 (V): H 7.491 7.491 7.716 -0.225 RESID 12 (A): N 123.018 123.018 118.913 4.105 RESID 12 (A): HA 4.131 4.131 3.945 0.186 RESID 12 (A): H 7.898 7.898 7.764 0.134 RESID 13 (C): N 113.951 113.951 111.093 2.858 RESID 13 (C): HA 4.587 4.587 3.986 0.601 RESID 13 (C): H 8.394 8.394 8.709 -0.315 RESID 14 (A): N 124.346 124.346 126.081 -1.735 RESID 14 (A): HA 4.027 4.027 3.860 0.167 RESID 14 (A): H 7.549 7.549 7.934 -0.385 RESID 15 (A): HA 4.203 4.203 3.939 0.264 RESID 16 (A): N 124.554 124.554 119.656 4.898 RESID 16 (A): HA 4.075 4.075 4.166 -0.091 RESID 16 (A): H 8.570 8.570 7.913 0.657 RESID 17 (I): N 119.462 119.462 118.852 0.610 RESID 17 (I): HA 3.416 3.416 3.739 -0.323 RESID 17 (I): H 8.475 8.475 7.854 0.621 RESID 18 (A): N 121.295 121.295 121.524 -0.229 RESID 18 (A): HA 4.069 4.069 4.065 0.004 RESID 18 (A): H 8.288 8.288 8.655 -0.367 RESID 19 (G): N 105.669 105.669 103.744 1.925 RESID 19 (G): H 8.399 8.399 7.793 0.606 RESID 20 (A): N 127.175 127.175 123.959 3.216 RESID 20 (A): HA 4.081 4.081 4.376 -0.295 RESID 20 (A): H 7.972 7.972 7.347 0.625 RESID 21 (V): N 118.978 118.978 120.116 -1.138 RESID 21 (V): HA 3.365 3.365 3.773 -0.408 RESID 21 (V): H 8.435 8.435 7.393 1.042 RESID 22 (A): N 121.005 121.005 121.468 -0.463 RESID 22 (A): HA 4.074 4.074 3.997 0.077 RESID 22 (A): H 7.835 7.835 7.678 0.157 RESID 23 (A): N 121.200 121.200 119.691 1.509 RESID 23 (A): HA 4.063 4.063 4.073 -0.010 RESID 23 (A): H 8.062 8.062 7.780 0.282 RESID 24 (C): N 114.529 114.529 116.611 -2.082 RESID 24 (C): HA 4.488 4.488 4.520 -0.032 RESID 24 (C): H 8.045 8.045 7.800 0.245 RESID 25 (G): N 109.695 109.695 108.712 0.983 RESID 25 (G): H 7.916 7.916 7.540 0.376 RESID 26 (G): N 107.481 107.481 107.443 0.038 RESID 26 (G): H 8.056 8.056 8.054 0.002 RESID 27 (I): N 117.952 117.952 119.712 -1.760 RESID 27 (I): HA 3.745 3.745 4.380 -0.635 RESID 27 (I): H 8.342 8.342 8.351 -0.009 RESID 28 (D): N 128.285 128.285 124.132 4.153 RESID 28 (D): H 7.060 7.060 8.452 -1.392 RESID 29 (L): N 124.546 124.546 118.084 6.462 RESID 29 (L): HA 4.002 4.002 4.925 -0.923 RESID 29 (L): H 8.907 8.907 8.382 0.525 RESID 31 (C): N 117.630 117.630 116.359 1.271 RESID 31 (C): HA 4.167 4.167 4.438 -0.271 RESID 31 (C): H 7.340 7.340 8.172 -0.832 RESID 32 (V): N 124.340 124.340 120.116 4.224 RESID 32 (V): HA 3.178 3.178 3.744 -0.566 RESID 32 (V): H 8.718 8.718 7.581 1.137 RESID 33 (L): N 117.743 117.743 121.347 -3.604 RESID 33 (L): HA 3.692 3.692 3.883 -0.191 RESID 33 (L): H 8.512 8.512 8.797 -0.285 RESID 34 (A): N 120.707 120.707 121.007 -0.300 RESID 34 (A): HA 4.067 4.067 4.010 0.057 RESID 34 (A): H 7.508 7.508 8.163 -0.655 RESID 35 (A): N 121.539 121.539 120.892 0.647 RESID 35 (A): HA 4.174 4.174 4.158 0.016 RESID 35 (A): H 7.765 7.765 7.523 0.242 RESID 36 (L): N 116.961 116.961 117.817 -0.856 RESID 36 (L): HA 4.207 4.207 4.389 -0.182 RESID 36 (L): H 8.322 8.322 7.568 0.754 RESID 37 (K): N 121.909 121.909 119.436 2.473 RESID 37 (K): HA 3.988 3.988 4.134 -0.146 RESID 37 (K): H 7.335 7.335 7.144 0.191 RESID 42 (C): HA 4.790 4.790 4.822 -0.032 RESID 43 (A): HA 3.985 3.985 4.463 -0.478 RESID 45 (C): N 118.951 118.951 119.963 -1.012 RESID 45 (C): HA 4.341 4.341 4.251 0.090 RESID 45 (C): H 7.104 7.104 8.125 -1.021 RESID 46 (F): N 120.196 120.196 122.528 -2.332 RESID 46 (F): HA 4.599 4.599 4.392 0.207 RESID 46 (F): H 7.984 7.984 7.716 0.268 RESID 47 (C): N 115.827 115.827 115.274 0.553 RESID 47 (C): HA 4.319 4.319 4.624 -0.305 RESID 47 (C): H 8.773 8.773 8.100 0.673 RESID 48 (E): N 117.841 117.841 123.906 -6.065 RESID 48 (E): HA 3.929 3.929 4.036 -0.107 RESID 48 (E): H 7.775 7.775 7.927 -0.152 RESID 49 (D): N 116.149 116.149 116.754 -0.605 RESID 49 (D): HA 4.490 4.490 4.506 -0.016 RESID 49 (D): H 6.791 6.791 8.311 -1.520 RESID 50 (H): N 121.887 121.887 118.784 3.103 RESID 50 (H): HA 4.483 4.483 4.671 -0.188 RESID 50 (H): H 7.016 7.016 7.436 -0.420 RESID 51 (C): N 118.443 118.443 122.958 -4.515 RESID 51 (C): HA 4.490 4.490 4.652 -0.162 RESID 51 (C): H 8.059 8.059 8.656 -0.597 RESID 52 (H): N 123.835 123.835 121.298 2.537 RESID 52 (H): HA 4.581 4.581 4.715 -0.134 RESID 52 (H): H 8.294 8.294 7.639 0.655 RESID 54 (V): HA 4.013 4.013 3.800 0.213 RESID 55 (C): N 116.926 116.926 118.698 -1.772 RESID 55 (C): HA 4.229 4.229 4.248 -0.019 RESID 55 (C): H 7.314 7.314 8.647 -1.333 RESID 56 (K): N 117.865 117.865 118.750 -0.885 RESID 56 (K): HA 4.115 4.115 4.012 0.103 RESID 56 (K): H 6.427 6.427 8.053 -1.626 RESID 57 (D): N 122.411 122.411 120.076 2.335 RESID 57 (D): HA 4.106 4.106 4.450 -0.344 RESID 57 (D): H 8.415 8.415 7.671 0.744 RESID 58 (L): N 115.608 115.608 117.598 -1.990 RESID 58 (L): HA 4.212 4.212 4.393 -0.181 RESID 58 (L): H 7.593 7.593 7.417 0.176 RESID 59 (H): N 113.919 113.919 116.328 -2.409 RESID 59 (H): HA 4.316 4.316 4.318 -0.002 RESID 59 (H): H 7.866 7.866 7.788 0.078 RESID 60 (L): N 116.798 116.798 117.287 -0.489 RESID 60 (L): HA 4.291 4.291 4.406 -0.115 RESID 60 (L): H 7.762 7.762 7.966 -0.204 N HA C CA CB H RESID 9 (K): 7.863 -0.191 ----- ----- ----- -0.484 RESID 10 (K): 0.555 -0.646 ----- ----- ----- 1.249 RESID 11 (V): -0.890 -0.050 ----- ----- ----- -0.225 RESID 12 (A): 4.105 0.186 ----- ----- ----- 0.134 RESID 13 (C): 2.858 0.601 ----- ----- ----- -0.315 RESID 14 (A): -1.735 0.167 ----- ----- ----- -0.385 RESID 15 (A): ----- 0.264 ----- ----- ----- ----- RESID 16 (A): 4.898 -0.091 ----- ----- ----- 0.657 RESID 17 (I): 0.610 -0.323 ----- ----- ----- 0.621 RESID 18 (A): -0.229 0.004 ----- ----- ----- -0.367 RESID 19 (G): 1.925 ----- ----- ----- ----- 0.606 RESID 20 (A): 3.216 -0.295 ----- ----- ----- 0.625 RESID 21 (V): -1.138 -0.408 ----- ----- ----- 1.042 RESID 22 (A): -0.463 0.077 ----- ----- ----- 0.157 RESID 23 (A): 1.509 -0.010 ----- ----- ----- 0.282 RESID 24 (C): -2.082 -0.032 ----- ----- ----- 0.245 RESID 25 (G): 0.983 ----- ----- ----- ----- 0.376 RESID 26 (G): 0.038 ----- ----- ----- ----- 0.002 RESID 27 (I): -1.760 -0.635 ----- ----- ----- -0.009 RESID 28 (D): 4.153 ----- ----- ----- ----- -1.392 RESID 29 (L): 6.462 -0.923 ----- ----- ----- 0.525 RESID 31 (C): 1.271 -0.271 ----- ----- ----- -0.832 RESID 32 (V): 4.224 -0.566 ----- ----- ----- 1.137 RESID 33 (L): -3.604 -0.191 ----- ----- ----- -0.285 RESID 34 (A): -0.300 0.057 ----- ----- ----- -0.655 RESID 35 (A): 0.647 0.016 ----- ----- ----- 0.242 RESID 36 (L): -0.856 -0.182 ----- ----- ----- 0.754 RESID 37 (K): 2.473 -0.146 ----- ----- ----- 0.191 RESID 42 (C): ----- -0.032 ----- ----- ----- ----- RESID 43 (A): ----- -0.478 ----- ----- ----- ----- RESID 45 (C): -1.012 0.090 ----- ----- ----- -1.021 RESID 46 (F): -2.332 0.207 ----- ----- ----- 0.268 RESID 47 (C): 0.553 -0.305 ----- ----- ----- 0.673 RESID 48 (E): -6.065 -0.107 ----- ----- ----- -0.152 RESID 49 (D): -0.605 -0.016 ----- ----- ----- -1.520 RESID 50 (H): 3.103 -0.188 ----- ----- ----- -0.420 RESID 51 (C): -4.515 -0.162 ----- ----- ----- -0.597 RESID 52 (H): 2.537 -0.134 ----- ----- ----- 0.655 RESID 54 (V): ----- 0.213 ----- ----- ----- ----- RESID 55 (C): -1.772 -0.019 ----- ----- ----- -1.333 RESID 56 (K): -0.885 0.103 ----- ----- ----- -1.626 RESID 57 (D): 2.335 -0.344 ----- ----- ----- 0.744 RESID 58 (L): -1.990 -0.181 ----- ----- ----- 0.176 RESID 59 (H): -2.409 -0.002 ----- ----- ----- 0.078 RESID 60 (L): -0.489 -0.115 ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 42 Average Difference: -0.446 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 47 Average Difference: 0.086 +/- 0.293 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: 0.699 ppm Count: 42 Average Difference: 0.010 +/- 0.707 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 119.936 -2.394 RESID 8 (L): HA 4.121 4.121 4.369 -0.248 RESID 8 (L): H 7.735 7.735 8.083 -0.348 RESID 9 (K): N 123.335 123.335 117.922 5.413 RESID 9 (K): HA 4.078 4.078 4.294 -0.216 RESID 9 (K): H 7.831 7.831 7.474 0.357 RESID 10 (K): N 121.522 121.522 120.494 1.028 RESID 10 (K): HA 3.657 3.657 4.143 -0.486 RESID 10 (K): H 8.627 8.627 7.466 1.161 RESID 11 (V): N 117.576 117.576 119.371 -1.795 RESID 11 (V): HA 3.733 3.733 4.170 -0.437 RESID 11 (V): H 7.491 7.491 7.566 -0.075 RESID 12 (A): N 123.018 123.018 122.482 0.536 RESID 12 (A): HA 4.131 4.131 3.994 0.137 RESID 12 (A): H 7.898 7.898 7.957 -0.059 RESID 13 (C): N 113.951 113.951 108.412 5.539 RESID 13 (C): HA 4.587 4.587 3.984 0.603 RESID 13 (C): H 8.394 8.394 8.150 0.244 RESID 14 (A): N 124.346 124.346 124.327 0.019 RESID 14 (A): HA 4.027 4.027 4.050 -0.023 RESID 14 (A): H 7.549 7.549 7.699 -0.150 RESID 15 (A): HA 4.203 4.203 4.238 -0.035 RESID 16 (A): N 124.554 124.554 120.027 4.527 RESID 16 (A): HA 4.075 4.075 4.361 -0.286 RESID 16 (A): H 8.570 8.570 7.291 1.279 RESID 17 (I): N 119.462 119.462 119.741 -0.279 RESID 17 (I): HA 3.416 3.416 3.885 -0.469 RESID 17 (I): H 8.475 8.475 8.453 0.022 RESID 18 (A): N 121.295 121.295 122.116 -0.821 RESID 18 (A): HA 4.069 4.069 4.115 -0.046 RESID 18 (A): H 8.288 8.288 7.721 0.567 RESID 19 (G): N 105.669 105.669 104.731 0.938 RESID 19 (G): H 8.399 8.399 7.948 0.451 RESID 20 (A): N 127.175 127.175 124.193 2.982 RESID 20 (A): HA 4.081 4.081 4.322 -0.241 RESID 20 (A): H 7.972 7.972 7.209 0.763 RESID 21 (V): N 118.978 118.978 120.113 -1.135 RESID 21 (V): HA 3.365 3.365 3.844 -0.479 RESID 21 (V): H 8.435 8.435 7.551 0.884 RESID 22 (A): N 121.005 121.005 121.022 -0.017 RESID 22 (A): HA 4.074 4.074 4.020 0.054 RESID 22 (A): H 7.835 7.835 7.516 0.319 RESID 23 (A): N 121.200 121.200 120.859 0.341 RESID 23 (A): HA 4.063 4.063 4.076 -0.013 RESID 23 (A): H 8.062 8.062 7.630 0.432 RESID 24 (C): N 114.529 114.529 115.850 -1.321 RESID 24 (C): HA 4.488 4.488 4.407 0.081 RESID 24 (C): H 8.045 8.045 8.012 0.033 RESID 25 (G): N 109.695 109.695 108.834 0.861 RESID 25 (G): H 7.916 7.916 8.259 -0.343 RESID 26 (G): N 107.481 107.481 107.718 -0.237 RESID 26 (G): H 8.056 8.056 7.851 0.205 RESID 27 (I): N 117.952 117.952 119.061 -1.109 RESID 27 (I): HA 3.745 3.745 4.511 -0.766 RESID 27 (I): H 8.342 8.342 8.408 -0.066 RESID 28 (D): N 128.285 128.285 126.098 2.187 RESID 28 (D): H 7.060 7.060 8.889 -1.829 RESID 29 (L): N 124.546 124.546 117.235 7.311 RESID 29 (L): HA 4.002 4.002 4.638 -0.636 RESID 29 (L): H 8.907 8.907 8.249 0.658 RESID 31 (C): N 117.630 117.630 115.122 2.508 RESID 31 (C): HA 4.167 4.167 4.494 -0.327 RESID 31 (C): H 7.340 7.340 8.387 -1.047 RESID 32 (V): N 124.340 124.340 120.582 3.758 RESID 32 (V): HA 3.178 3.178 3.736 -0.558 RESID 32 (V): H 8.718 8.718 7.868 0.850 RESID 33 (L): N 117.743 117.743 120.444 -2.701 RESID 33 (L): HA 3.692 3.692 3.889 -0.197 RESID 33 (L): H 8.512 8.512 8.599 -0.087 RESID 34 (A): N 120.707 120.707 121.649 -0.942 RESID 34 (A): HA 4.067 4.067 4.019 0.048 RESID 34 (A): H 7.508 7.508 7.411 0.097 RESID 35 (A): N 121.539 121.539 119.209 2.330 RESID 35 (A): HA 4.174 4.174 4.206 -0.032 RESID 35 (A): H 7.765 7.765 7.674 0.091 RESID 36 (L): N 116.961 116.961 117.637 -0.676 RESID 36 (L): HA 4.207 4.207 4.267 -0.060 RESID 36 (L): H 8.322 8.322 7.080 1.242 RESID 37 (K): N 121.909 121.909 113.548 8.361 RESID 37 (K): HA 3.988 3.988 4.263 -0.275 RESID 37 (K): H 7.335 7.335 7.841 -0.506 RESID 42 (C): HA 4.790 4.790 4.103 0.687 RESID 43 (A): HA 3.985 3.985 4.328 -0.343 RESID 45 (C): N 118.951 118.951 119.653 -0.702 RESID 45 (C): HA 4.341 4.341 4.495 -0.154 RESID 45 (C): H 7.104 7.104 8.125 -1.021 RESID 46 (F): N 120.196 120.196 119.007 1.189 RESID 46 (F): HA 4.599 4.599 4.630 -0.031 RESID 46 (F): H 7.984 7.984 7.613 0.371 RESID 47 (C): N 115.827 115.827 119.679 -3.852 RESID 47 (C): HA 4.319 4.319 4.466 -0.147 RESID 47 (C): H 8.773 8.773 8.143 0.630 RESID 48 (E): N 117.841 117.841 120.224 -2.383 RESID 48 (E): HA 3.929 3.929 4.098 -0.169 RESID 48 (E): H 7.775 7.775 7.950 -0.175 RESID 49 (D): N 116.149 116.149 117.231 -1.082 RESID 49 (D): HA 4.490 4.490 4.446 0.044 RESID 49 (D): H 6.791 6.791 8.248 -1.457 RESID 50 (H): N 121.887 121.887 114.103 7.784 RESID 50 (H): HA 4.483 4.483 4.811 -0.328 RESID 50 (H): H 7.016 7.016 7.938 -0.922 RESID 51 (C): N 118.443 118.443 125.654 -7.211 RESID 51 (C): HA 4.490 4.490 4.774 -0.284 RESID 51 (C): H 8.059 8.059 9.002 -0.943 RESID 52 (H): N 123.835 123.835 122.490 1.345 RESID 52 (H): HA 4.581 4.581 4.663 -0.082 RESID 52 (H): H 8.294 8.294 8.450 -0.156 RESID 54 (V): HA 4.013 4.013 3.769 0.244 RESID 55 (C): N 116.926 116.926 116.318 0.608 RESID 55 (C): HA 4.229 4.229 4.333 -0.104 RESID 55 (C): H 7.314 7.314 8.278 -0.964 RESID 56 (K): N 117.865 117.865 117.530 0.335 RESID 56 (K): HA 4.115 4.115 4.236 -0.121 RESID 56 (K): H 6.427 6.427 7.613 -1.186 RESID 57 (D): N 122.411 122.411 121.937 0.474 RESID 57 (D): HA 4.106 4.106 4.422 -0.316 RESID 57 (D): H 8.415 8.415 7.538 0.877 RESID 58 (L): N 115.608 115.608 126.005 -10.397 RESID 58 (L): HA 4.212 4.212 4.063 0.149 RESID 58 (L): H 7.593 7.593 8.651 -1.058 RESID 59 (H): N 113.919 113.919 116.863 -2.944 RESID 59 (H): HA 4.316 4.316 4.525 -0.209 RESID 59 (H): H 7.866 7.866 7.761 0.105 RESID 60 (L): N 116.798 116.798 125.190 -8.392 RESID 60 (L): HA 4.291 4.291 4.589 -0.298 RESID 60 (L): H 7.762 7.762 8.233 -0.471 N HA C CA CB H RESID 9 (K): 5.413 -0.216 ----- ----- ----- 0.357 RESID 10 (K): 1.028 -0.486 ----- ----- ----- 1.161 RESID 11 (V): -1.795 -0.437 ----- ----- ----- -0.075 RESID 12 (A): 0.536 0.137 ----- ----- ----- -0.059 RESID 13 (C): 5.539 0.603 ----- ----- ----- 0.244 RESID 14 (A): 0.019 -0.023 ----- ----- ----- -0.150 RESID 15 (A): ----- -0.035 ----- ----- ----- ----- RESID 16 (A): 4.527 -0.286 ----- ----- ----- 1.279 RESID 17 (I): -0.279 -0.469 ----- ----- ----- 0.022 RESID 18 (A): -0.821 -0.046 ----- ----- ----- 0.567 RESID 19 (G): 0.938 ----- ----- ----- ----- 0.451 RESID 20 (A): 2.982 -0.241 ----- ----- ----- 0.763 RESID 21 (V): -1.135 -0.479 ----- ----- ----- 0.884 RESID 22 (A): -0.017 0.054 ----- ----- ----- 0.319 RESID 23 (A): 0.341 -0.013 ----- ----- ----- 0.432 RESID 24 (C): -1.321 0.081 ----- ----- ----- 0.033 RESID 25 (G): 0.861 ----- ----- ----- ----- -0.343 RESID 26 (G): -0.237 ----- ----- ----- ----- 0.205 RESID 27 (I): -1.109 -0.766 ----- ----- ----- -0.066 RESID 28 (D): 2.187 ----- ----- ----- ----- -1.829 RESID 29 (L): 7.311 -0.636 ----- ----- ----- 0.658 RESID 31 (C): 2.508 -0.327 ----- ----- ----- -1.047 RESID 32 (V): 3.758 -0.558 ----- ----- ----- 0.850 RESID 33 (L): -2.701 -0.197 ----- ----- ----- -0.087 RESID 34 (A): -0.942 0.048 ----- ----- ----- 0.097 RESID 35 (A): 2.330 -0.032 ----- ----- ----- 0.091 RESID 36 (L): -0.676 -0.060 ----- ----- ----- 1.242 RESID 37 (K): 8.361 -0.275 ----- ----- ----- -0.506 RESID 42 (C): ----- 0.687 ----- ----- ----- ----- RESID 43 (A): ----- -0.343 ----- ----- ----- ----- RESID 45 (C): -0.702 -0.154 ----- ----- ----- -1.021 RESID 46 (F): 1.189 -0.031 ----- ----- ----- 0.371 RESID 47 (C): -3.852 -0.147 ----- ----- ----- 0.630 RESID 48 (E): -2.383 -0.169 ----- ----- ----- -0.175 RESID 49 (D): -1.082 0.044 ----- ----- ----- -1.457 RESID 50 (H): 7.784 -0.328 ----- ----- ----- -0.922 RESID 51 (C): -7.211 -0.284 ----- ----- ----- -0.943 RESID 52 (H): 1.345 -0.082 ----- ----- ----- -0.156 RESID 54 (V): ----- 0.244 ----- ----- ----- ----- RESID 55 (C): 0.608 -0.104 ----- ----- ----- -0.964 RESID 56 (K): 0.335 -0.121 ----- ----- ----- -1.186 RESID 57 (D): 0.474 -0.316 ----- ----- ----- 0.877 RESID 58 (L): -10.397 0.149 ----- ----- ----- -1.058 RESID 59 (H): -2.944 -0.209 ----- ----- ----- 0.105 RESID 60 (L): -8.392 -0.298 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 42 Average Difference: -0.238 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 47 Average Difference: 0.139 +/- 0.294 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: 0.741 ppm Count: 42 Average Difference: 0.029 +/- 0.749 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 120.062 -2.520 RESID 8 (L): HA 4.121 4.121 4.511 -0.391 RESID 8 (L): H 7.735 7.735 7.719 0.016 RESID 9 (K): N 123.335 123.335 119.685 3.650 RESID 9 (K): HA 4.078 4.078 4.332 -0.254 RESID 9 (K): H 7.831 7.831 7.716 0.115 RESID 10 (K): N 121.522 121.522 118.692 2.830 RESID 10 (K): HA 3.657 3.657 4.088 -0.431 RESID 10 (K): H 8.627 8.627 8.265 0.362 RESID 11 (V): N 117.576 117.576 119.239 -1.663 RESID 11 (V): HA 3.733 3.733 3.970 -0.237 RESID 11 (V): H 7.491 7.491 7.647 -0.156 RESID 12 (A): N 123.018 123.018 121.074 1.944 RESID 12 (A): HA 4.131 4.131 3.920 0.211 RESID 12 (A): H 7.898 7.898 7.781 0.117 RESID 13 (C): N 113.951 113.951 109.779 4.172 RESID 13 (C): HA 4.587 4.587 3.861 0.726 RESID 13 (C): H 8.394 8.394 8.384 0.010 RESID 14 (A): N 124.346 124.346 122.261 2.085 RESID 14 (A): HA 4.027 4.027 4.190 -0.163 RESID 14 (A): H 7.549 7.549 7.687 -0.138 RESID 15 (A): HA 4.203 4.203 4.226 -0.023 RESID 16 (A): N 124.554 124.554 121.591 2.963 RESID 16 (A): HA 4.075 4.075 4.546 -0.471 RESID 16 (A): H 8.570 8.570 7.525 1.045 RESID 17 (I): N 119.462 119.462 119.890 -0.428 RESID 17 (I): HA 3.416 3.416 3.593 -0.177 RESID 17 (I): H 8.475 8.475 7.546 0.929 RESID 18 (A): N 121.295 121.295 118.215 3.080 RESID 18 (A): HA 4.069 4.069 4.510 -0.441 RESID 18 (A): H 8.288 8.288 7.395 0.893 RESID 19 (G): N 105.669 105.669 106.859 -1.190 RESID 19 (G): H 8.399 8.399 7.359 1.040 RESID 20 (A): N 127.175 127.175 124.178 2.997 RESID 20 (A): HA 4.081 4.081 4.664 -0.583 RESID 20 (A): H 7.972 7.972 7.876 0.096 RESID 21 (V): N 118.978 118.978 120.629 -1.651 RESID 21 (V): HA 3.365 3.365 3.816 -0.451 RESID 21 (V): H 8.435 8.435 7.932 0.503 RESID 22 (A): N 121.005 121.005 121.705 -0.700 RESID 22 (A): HA 4.074 4.074 4.066 0.008 RESID 22 (A): H 7.835 7.835 8.125 -0.290 RESID 23 (A): N 121.200 121.200 119.545 1.655 RESID 23 (A): HA 4.063 4.063 4.120 -0.057 RESID 23 (A): H 8.062 8.062 7.990 0.072 RESID 24 (C): N 114.529 114.529 116.435 -1.906 RESID 24 (C): HA 4.488 4.488 4.575 -0.087 RESID 24 (C): H 8.045 8.045 7.846 0.199 RESID 25 (G): N 109.695 109.695 110.159 -0.464 RESID 25 (G): H 7.916 7.916 7.255 0.661 RESID 26 (G): N 107.481 107.481 107.579 -0.098 RESID 26 (G): H 8.056 8.056 8.013 0.043 RESID 27 (I): N 117.952 117.952 121.156 -3.204 RESID 27 (I): HA 3.745 3.745 4.444 -0.699 RESID 27 (I): H 8.342 8.342 8.458 -0.116 RESID 28 (D): N 128.285 128.285 125.905 2.380 RESID 28 (D): H 7.060 7.060 8.733 -1.673 RESID 29 (L): N 124.546 124.546 118.116 6.430 RESID 29 (L): HA 4.002 4.002 4.459 -0.457 RESID 29 (L): H 8.907 8.907 8.067 0.840 RESID 31 (C): N 117.630 117.630 116.014 1.616 RESID 31 (C): HA 4.167 4.167 4.600 -0.433 RESID 31 (C): H 7.340 7.340 8.143 -0.803 RESID 32 (V): N 124.340 124.340 122.067 2.273 RESID 32 (V): HA 3.178 3.178 3.900 -0.722 RESID 32 (V): H 8.718 8.718 8.138 0.580 RESID 33 (L): N 117.743 117.743 122.329 -4.586 RESID 33 (L): HA 3.692 3.692 3.981 -0.289 RESID 33 (L): H 8.512 8.512 7.966 0.546 RESID 34 (A): N 120.707 120.707 121.793 -1.086 RESID 34 (A): HA 4.067 4.067 3.965 0.102 RESID 34 (A): H 7.508 7.508 7.564 -0.056 RESID 35 (A): N 121.539 121.539 117.672 3.867 RESID 35 (A): HA 4.174 4.174 4.629 -0.455 RESID 35 (A): H 7.765 7.765 7.622 0.143 RESID 36 (L): N 116.961 116.961 119.594 -2.633 RESID 36 (L): HA 4.207 4.207 4.542 -0.335 RESID 36 (L): H 8.322 8.322 8.075 0.247 RESID 37 (K): N 121.909 121.909 120.448 1.461 RESID 37 (K): HA 3.988 3.988 4.008 -0.020 RESID 37 (K): H 7.335 7.335 8.549 -1.214 RESID 42 (C): HA 4.790 4.790 4.304 0.486 RESID 43 (A): HA 3.985 3.985 4.460 -0.475 RESID 45 (C): N 118.951 118.951 120.662 -1.711 RESID 45 (C): HA 4.341 4.341 4.547 -0.206 RESID 45 (C): H 7.104 7.104 7.822 -0.718 RESID 46 (F): N 120.196 120.196 118.758 1.438 RESID 46 (F): HA 4.599 4.599 4.621 -0.022 RESID 46 (F): H 7.984 7.984 8.027 -0.043 RESID 47 (C): N 115.827 115.827 116.796 -0.969 RESID 47 (C): HA 4.319 4.319 4.460 -0.141 RESID 47 (C): H 8.773 8.773 8.867 -0.094 RESID 48 (E): N 117.841 117.841 120.435 -2.594 RESID 48 (E): HA 3.929 3.929 4.026 -0.097 RESID 48 (E): H 7.775 7.775 8.082 -0.307 RESID 49 (D): N 116.149 116.149 117.961 -1.812 RESID 49 (D): HA 4.490 4.490 4.407 0.083 RESID 49 (D): H 6.791 6.791 8.287 -1.496 RESID 50 (H): N 121.887 121.887 114.427 7.460 RESID 50 (H): HA 4.483 4.483 4.691 -0.208 RESID 50 (H): H 7.016 7.016 7.254 -0.238 RESID 51 (C): N 118.443 118.443 123.216 -4.773 RESID 51 (C): HA 4.490 4.490 4.695 -0.205 RESID 51 (C): H 8.059 8.059 7.788 0.271 RESID 52 (H): N 123.835 123.835 121.871 1.964 RESID 52 (H): HA 4.581 4.581 4.591 -0.010 RESID 52 (H): H 8.294 8.294 7.950 0.344 RESID 54 (V): HA 4.013 4.013 4.052 -0.039 RESID 55 (C): N 116.926 116.926 116.033 0.893 RESID 55 (C): HA 4.229 4.229 4.235 -0.006 RESID 55 (C): H 7.314 7.314 8.050 -0.736 RESID 56 (K): N 117.865 117.865 120.579 -2.714 RESID 56 (K): HA 4.115 4.115 4.020 0.095 RESID 56 (K): H 6.427 6.427 7.719 -1.292 RESID 57 (D): N 122.411 122.411 119.153 3.258 RESID 57 (D): HA 4.106 4.106 4.477 -0.371 RESID 57 (D): H 8.415 8.415 8.045 0.370 RESID 58 (L): N 115.608 115.608 117.839 -2.231 RESID 58 (L): HA 4.212 4.212 4.357 -0.145 RESID 58 (L): H 7.593 7.593 7.466 0.127 RESID 59 (H): N 113.919 113.919 117.736 -3.817 RESID 59 (H): HA 4.316 4.316 4.402 -0.086 RESID 59 (H): H 7.866 7.866 7.637 0.229 RESID 60 (L): N 116.798 116.798 123.347 -6.549 RESID 60 (L): HA 4.291 4.291 4.704 -0.413 RESID 60 (L): H 7.762 7.762 8.416 -0.654 N HA C CA CB H RESID 9 (K): 3.650 -0.254 ----- ----- ----- 0.115 RESID 10 (K): 2.830 -0.431 ----- ----- ----- 0.362 RESID 11 (V): -1.663 -0.237 ----- ----- ----- -0.156 RESID 12 (A): 1.944 0.211 ----- ----- ----- 0.117 RESID 13 (C): 4.172 0.726 ----- ----- ----- 0.010 RESID 14 (A): 2.085 -0.163 ----- ----- ----- -0.138 RESID 15 (A): ----- -0.023 ----- ----- ----- ----- RESID 16 (A): 2.963 -0.471 ----- ----- ----- 1.045 RESID 17 (I): -0.428 -0.177 ----- ----- ----- 0.929 RESID 18 (A): 3.080 -0.441 ----- ----- ----- 0.893 RESID 19 (G): -1.190 ----- ----- ----- ----- 1.040 RESID 20 (A): 2.997 -0.583 ----- ----- ----- 0.096 RESID 21 (V): -1.651 -0.451 ----- ----- ----- 0.503 RESID 22 (A): -0.700 0.008 ----- ----- ----- -0.290 RESID 23 (A): 1.655 -0.057 ----- ----- ----- 0.072 RESID 24 (C): -1.906 -0.087 ----- ----- ----- 0.199 RESID 25 (G): -0.464 ----- ----- ----- ----- 0.661 RESID 26 (G): -0.098 ----- ----- ----- ----- 0.043 RESID 27 (I): -3.204 -0.699 ----- ----- ----- -0.116 RESID 28 (D): 2.380 ----- ----- ----- ----- -1.673 RESID 29 (L): 6.430 -0.457 ----- ----- ----- 0.840 RESID 31 (C): 1.616 -0.433 ----- ----- ----- -0.803 RESID 32 (V): 2.273 -0.722 ----- ----- ----- 0.580 RESID 33 (L): -4.586 -0.289 ----- ----- ----- 0.546 RESID 34 (A): -1.086 0.102 ----- ----- ----- -0.056 RESID 35 (A): 3.867 -0.455 ----- ----- ----- 0.143 RESID 36 (L): -2.633 -0.335 ----- ----- ----- 0.247 RESID 37 (K): 1.461 -0.020 ----- ----- ----- -1.214 RESID 42 (C): ----- 0.486 ----- ----- ----- ----- RESID 43 (A): ----- -0.475 ----- ----- ----- ----- RESID 45 (C): -1.711 -0.206 ----- ----- ----- -0.718 RESID 46 (F): 1.438 -0.022 ----- ----- ----- -0.043 RESID 47 (C): -0.969 -0.141 ----- ----- ----- -0.094 RESID 48 (E): -2.594 -0.097 ----- ----- ----- -0.307 RESID 49 (D): -1.812 0.083 ----- ----- ----- -1.496 RESID 50 (H): 7.460 -0.208 ----- ----- ----- -0.238 RESID 51 (C): -4.773 -0.205 ----- ----- ----- 0.271 RESID 52 (H): 1.964 -0.010 ----- ----- ----- 0.344 RESID 54 (V): ----- -0.039 ----- ----- ----- ----- RESID 55 (C): 0.893 -0.006 ----- ----- ----- -0.736 RESID 56 (K): -2.714 0.095 ----- ----- ----- -1.292 RESID 57 (D): 3.258 -0.371 ----- ----- ----- 0.370 RESID 58 (L): -2.231 -0.145 ----- ----- ----- 0.127 RESID 59 (H): -3.817 -0.086 ----- ----- ----- 0.229 RESID 60 (L): -6.549 -0.413 ----- ----- ----- -0.654 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 42 Average Difference: -0.217 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 47 Average Difference: 0.156 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 42 Average Difference: 0.005 +/- 0.647 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 118.885 -1.343 RESID 8 (L): HA 4.121 4.121 4.339 -0.218 RESID 8 (L): H 7.735 7.735 7.906 -0.171 RESID 9 (K): N 123.335 123.335 119.959 3.376 RESID 9 (K): HA 4.078 4.078 4.278 -0.200 RESID 9 (K): H 7.831 7.831 8.435 -0.604 RESID 10 (K): N 121.522 121.522 119.915 1.607 RESID 10 (K): HA 3.657 3.657 4.369 -0.712 RESID 10 (K): H 8.627 8.627 7.831 0.796 RESID 11 (V): N 117.576 117.576 117.825 -0.249 RESID 11 (V): HA 3.733 3.733 3.667 0.066 RESID 11 (V): H 7.491 7.491 8.276 -0.785 RESID 12 (A): N 123.018 123.018 119.648 3.370 RESID 12 (A): HA 4.131 4.131 4.038 0.093 RESID 12 (A): H 7.898 7.898 8.284 -0.386 RESID 13 (C): N 113.951 113.951 110.251 3.700 RESID 13 (C): HA 4.587 4.587 3.963 0.624 RESID 13 (C): H 8.394 8.394 8.062 0.332 RESID 14 (A): N 124.346 124.346 121.205 3.141 RESID 14 (A): HA 4.027 4.027 4.485 -0.458 RESID 14 (A): H 7.549 7.549 7.964 -0.415 RESID 15 (A): HA 4.203 4.203 4.363 -0.160 RESID 16 (A): N 124.554 124.554 119.300 5.254 RESID 16 (A): HA 4.075 4.075 4.340 -0.265 RESID 16 (A): H 8.570 8.570 8.394 0.176 RESID 17 (I): N 119.462 119.462 117.430 2.032 RESID 17 (I): HA 3.416 3.416 3.923 -0.507 RESID 17 (I): H 8.475 8.475 7.519 0.956 RESID 18 (A): N 121.295 121.295 122.148 -0.853 RESID 18 (A): HA 4.069 4.069 3.968 0.101 RESID 18 (A): H 8.288 8.288 7.680 0.608 RESID 19 (G): N 105.669 105.669 105.361 0.308 RESID 19 (G): H 8.399 8.399 7.856 0.543 RESID 20 (A): N 127.175 127.175 123.828 3.347 RESID 20 (A): HA 4.081 4.081 4.287 -0.206 RESID 20 (A): H 7.972 7.972 7.845 0.127 RESID 21 (V): N 118.978 118.978 118.945 0.033 RESID 21 (V): HA 3.365 3.365 3.648 -0.283 RESID 21 (V): H 8.435 8.435 8.326 0.109 RESID 22 (A): N 121.005 121.005 120.895 0.110 RESID 22 (A): HA 4.074 4.074 4.105 -0.031 RESID 22 (A): H 7.835 7.835 7.526 0.309 RESID 23 (A): N 121.200 121.200 119.360 1.840 RESID 23 (A): HA 4.063 4.063 4.118 -0.055 RESID 23 (A): H 8.062 8.062 7.784 0.278 RESID 24 (C): N 114.529 114.529 116.725 -2.196 RESID 24 (C): HA 4.488 4.488 4.457 0.031 RESID 24 (C): H 8.045 8.045 7.557 0.488 RESID 25 (G): N 109.695 109.695 107.592 2.103 RESID 25 (G): H 7.916 7.916 7.615 0.301 RESID 26 (G): N 107.481 107.481 109.012 -1.531 RESID 26 (G): H 8.056 8.056 7.742 0.314 RESID 27 (I): N 117.952 117.952 122.809 -4.857 RESID 27 (I): HA 3.745 3.745 3.774 -0.029 RESID 27 (I): H 8.342 8.342 8.381 -0.039 RESID 28 (D): N 128.285 128.285 127.128 1.157 RESID 28 (D): H 7.060 7.060 8.099 -1.039 RESID 29 (L): N 124.546 124.546 124.437 0.109 RESID 29 (L): HA 4.002 4.002 4.698 -0.696 RESID 29 (L): H 8.907 8.907 8.405 0.502 RESID 31 (C): N 117.630 117.630 115.566 2.064 RESID 31 (C): HA 4.167 4.167 4.486 -0.319 RESID 31 (C): H 7.340 7.340 8.632 -1.292 RESID 32 (V): N 124.340 124.340 120.407 3.933 RESID 32 (V): HA 3.178 3.178 4.016 -0.838 RESID 32 (V): H 8.718 8.718 7.943 0.775 RESID 33 (L): N 117.743 117.743 121.886 -4.143 RESID 33 (L): HA 3.692 3.692 3.902 -0.210 RESID 33 (L): H 8.512 8.512 8.050 0.462 RESID 34 (A): N 120.707 120.707 120.460 0.247 RESID 34 (A): HA 4.067 4.067 4.036 0.031 RESID 34 (A): H 7.508 7.508 8.083 -0.575 RESID 35 (A): N 121.539 121.539 117.731 3.808 RESID 35 (A): HA 4.174 4.174 4.385 -0.211 RESID 35 (A): H 7.765 7.765 7.432 0.333 RESID 36 (L): N 116.961 116.961 118.676 -1.715 RESID 36 (L): HA 4.207 4.207 4.478 -0.271 RESID 36 (L): H 8.322 8.322 7.531 0.791 RESID 37 (K): N 121.909 121.909 119.673 2.236 RESID 37 (K): HA 3.988 3.988 4.181 -0.193 RESID 37 (K): H 7.335 7.335 7.750 -0.415 RESID 42 (C): HA 4.790 4.790 4.870 -0.080 RESID 43 (A): HA 3.985 3.985 4.247 -0.262 RESID 45 (C): N 118.951 118.951 117.761 1.190 RESID 45 (C): HA 4.341 4.341 4.730 -0.389 RESID 45 (C): H 7.104 7.104 7.295 -0.191 RESID 46 (F): N 120.196 120.196 120.733 -0.537 RESID 46 (F): HA 4.599 4.599 4.720 -0.121 RESID 46 (F): H 7.984 7.984 7.796 0.188 RESID 47 (C): N 115.827 115.827 120.738 -4.911 RESID 47 (C): HA 4.319 4.319 4.717 -0.398 RESID 47 (C): H 8.773 8.773 8.074 0.699 RESID 48 (E): N 117.841 117.841 120.877 -3.036 RESID 48 (E): HA 3.929 3.929 4.060 -0.131 RESID 48 (E): H 7.775 7.775 7.958 -0.183 RESID 49 (D): N 116.149 116.149 116.669 -0.520 RESID 49 (D): HA 4.490 4.490 4.615 -0.125 RESID 49 (D): H 6.791 6.791 8.521 -1.730 RESID 50 (H): N 121.887 121.887 119.637 2.250 RESID 50 (H): HA 4.483 4.483 4.746 -0.263 RESID 50 (H): H 7.016 7.016 7.999 -0.983 RESID 51 (C): N 118.443 118.443 120.730 -2.287 RESID 51 (C): HA 4.490 4.490 4.789 -0.299 RESID 51 (C): H 8.059 8.059 7.993 0.066 RESID 52 (H): N 123.835 123.835 118.867 4.968 RESID 52 (H): HA 4.581 4.581 4.737 -0.156 RESID 52 (H): H 8.294 8.294 8.161 0.133 RESID 54 (V): HA 4.013 4.013 3.371 0.642 RESID 55 (C): N 116.926 116.926 119.605 -2.679 RESID 55 (C): HA 4.229 4.229 4.180 0.049 RESID 55 (C): H 7.314 7.314 8.038 -0.724 RESID 56 (K): N 117.865 117.865 118.213 -0.348 RESID 56 (K): HA 4.115 4.115 4.276 -0.161 RESID 56 (K): H 6.427 6.427 7.573 -1.146 RESID 57 (D): N 122.411 122.411 120.595 1.816 RESID 57 (D): HA 4.106 4.106 4.260 -0.154 RESID 57 (D): H 8.415 8.415 7.443 0.972 RESID 58 (L): N 115.608 115.608 117.903 -2.295 RESID 58 (L): HA 4.212 4.212 4.340 -0.128 RESID 58 (L): H 7.593 7.593 7.148 0.445 RESID 59 (H): N 113.919 113.919 114.651 -0.732 RESID 59 (H): HA 4.316 4.316 4.415 -0.099 RESID 59 (H): H 7.866 7.866 7.553 0.313 RESID 60 (L): N 116.798 116.798 118.444 -1.646 RESID 60 (L): HA 4.291 4.291 4.530 -0.239 RESID 60 (L): H 7.762 7.762 8.136 -0.374 N HA C CA CB H RESID 9 (K): 3.376 -0.200 ----- ----- ----- -0.604 RESID 10 (K): 1.607 -0.712 ----- ----- ----- 0.796 RESID 11 (V): -0.249 0.066 ----- ----- ----- -0.785 RESID 12 (A): 3.370 0.093 ----- ----- ----- -0.386 RESID 13 (C): 3.700 0.624 ----- ----- ----- 0.332 RESID 14 (A): 3.141 -0.458 ----- ----- ----- -0.415 RESID 15 (A): ----- -0.160 ----- ----- ----- ----- RESID 16 (A): 5.254 -0.265 ----- ----- ----- 0.176 RESID 17 (I): 2.032 -0.507 ----- ----- ----- 0.956 RESID 18 (A): -0.853 0.101 ----- ----- ----- 0.608 RESID 19 (G): 0.308 ----- ----- ----- ----- 0.543 RESID 20 (A): 3.347 -0.206 ----- ----- ----- 0.127 RESID 21 (V): 0.033 -0.283 ----- ----- ----- 0.109 RESID 22 (A): 0.110 -0.031 ----- ----- ----- 0.309 RESID 23 (A): 1.840 -0.055 ----- ----- ----- 0.278 RESID 24 (C): -2.196 0.031 ----- ----- ----- 0.488 RESID 25 (G): 2.103 ----- ----- ----- ----- 0.301 RESID 26 (G): -1.531 ----- ----- ----- ----- 0.314 RESID 27 (I): -4.857 -0.029 ----- ----- ----- -0.039 RESID 28 (D): 1.157 ----- ----- ----- ----- -1.039 RESID 29 (L): 0.109 -0.696 ----- ----- ----- 0.502 RESID 31 (C): 2.064 -0.319 ----- ----- ----- -1.292 RESID 32 (V): 3.933 -0.838 ----- ----- ----- 0.775 RESID 33 (L): -4.143 -0.210 ----- ----- ----- 0.462 RESID 34 (A): 0.247 0.031 ----- ----- ----- -0.575 RESID 35 (A): 3.808 -0.211 ----- ----- ----- 0.333 RESID 36 (L): -1.715 -0.271 ----- ----- ----- 0.791 RESID 37 (K): 2.236 -0.193 ----- ----- ----- -0.415 RESID 42 (C): ----- -0.080 ----- ----- ----- ----- RESID 43 (A): ----- -0.262 ----- ----- ----- ----- RESID 45 (C): 1.190 -0.389 ----- ----- ----- -0.191 RESID 46 (F): -0.537 -0.121 ----- ----- ----- 0.188 RESID 47 (C): -4.911 -0.398 ----- ----- ----- 0.699 RESID 48 (E): -3.036 -0.131 ----- ----- ----- -0.183 RESID 49 (D): -0.520 -0.125 ----- ----- ----- -1.730 RESID 50 (H): 2.250 -0.263 ----- ----- ----- -0.983 RESID 51 (C): -2.287 -0.299 ----- ----- ----- 0.066 RESID 52 (H): 4.968 -0.156 ----- ----- ----- 0.133 RESID 54 (V): ----- 0.642 ----- ----- ----- ----- RESID 55 (C): -2.679 0.049 ----- ----- ----- -0.724 RESID 56 (K): -0.348 -0.161 ----- ----- ----- -1.146 RESID 57 (D): 1.816 -0.154 ----- ----- ----- 0.972 RESID 58 (L): -2.295 -0.128 ----- ----- ----- 0.445 RESID 59 (H): -0.732 -0.099 ----- ----- ----- 0.313 RESID 60 (L): -1.646 -0.239 ----- ----- ----- -0.374 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 42 Average Difference: -0.431 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 47 Average Difference: 0.133 +/- 0.296 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: 0.639 ppm Count: 42 Average Difference: 0.001 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 114.634 2.908 RESID 8 (L): HA 4.121 4.121 4.515 -0.394 RESID 8 (L): H 7.735 7.735 7.155 0.580 RESID 9 (K): N 123.335 123.335 120.172 3.163 RESID 9 (K): HA 4.078 4.078 4.297 -0.219 RESID 9 (K): H 7.831 7.831 7.668 0.163 RESID 10 (K): N 121.522 121.522 117.990 3.532 RESID 10 (K): HA 3.657 3.657 4.182 -0.525 RESID 10 (K): H 8.627 8.627 7.913 0.714 RESID 11 (V): N 117.576 117.576 119.604 -2.028 RESID 11 (V): HA 3.733 3.733 3.758 -0.025 RESID 11 (V): H 7.491 7.491 7.507 -0.016 RESID 12 (A): N 123.018 123.018 120.491 2.527 RESID 12 (A): HA 4.131 4.131 4.317 -0.186 RESID 12 (A): H 7.898 7.898 7.721 0.177 RESID 13 (C): N 113.951 113.951 113.458 0.493 RESID 13 (C): HA 4.587 4.587 5.071 -0.484 RESID 13 (C): H 8.394 8.394 7.471 0.923 RESID 14 (A): N 124.346 124.346 123.803 0.543 RESID 14 (A): HA 4.027 4.027 4.011 0.016 RESID 14 (A): H 7.549 7.549 7.872 -0.323 RESID 15 (A): HA 4.203 4.203 4.275 -0.072 RESID 16 (A): N 124.554 124.554 120.325 4.229 RESID 16 (A): HA 4.075 4.075 4.434 -0.359 RESID 16 (A): H 8.570 8.570 7.198 1.372 RESID 17 (I): N 119.462 119.462 120.050 -0.588 RESID 17 (I): HA 3.416 3.416 3.874 -0.458 RESID 17 (I): H 8.475 8.475 8.373 0.102 RESID 18 (A): N 121.295 121.295 121.624 -0.329 RESID 18 (A): HA 4.069 4.069 4.038 0.031 RESID 18 (A): H 8.288 8.288 7.653 0.635 RESID 19 (G): N 105.669 105.669 104.565 1.104 RESID 19 (G): H 8.399 8.399 7.587 0.812 RESID 20 (A): N 127.175 127.175 123.677 3.498 RESID 20 (A): HA 4.081 4.081 4.395 -0.314 RESID 20 (A): H 7.972 7.972 7.536 0.436 RESID 21 (V): N 118.978 118.978 119.884 -0.906 RESID 21 (V): HA 3.365 3.365 3.728 -0.363 RESID 21 (V): H 8.435 8.435 7.343 1.092 RESID 22 (A): N 121.005 121.005 120.599 0.406 RESID 22 (A): HA 4.074 4.074 4.156 -0.082 RESID 22 (A): H 7.835 7.835 7.908 -0.073 RESID 23 (A): N 121.200 121.200 119.443 1.757 RESID 23 (A): HA 4.063 4.063 4.232 -0.169 RESID 23 (A): H 8.062 8.062 7.908 0.154 RESID 24 (C): N 114.529 114.529 117.035 -2.506 RESID 24 (C): HA 4.488 4.488 4.587 -0.099 RESID 24 (C): H 8.045 8.045 8.000 0.045 RESID 25 (G): N 109.695 109.695 109.986 -0.291 RESID 25 (G): H 7.916 7.916 7.979 -0.063 RESID 26 (G): N 107.481 107.481 107.377 0.104 RESID 26 (G): H 8.056 8.056 7.877 0.179 RESID 27 (I): N 117.952 117.952 119.436 -1.484 RESID 27 (I): HA 3.745 3.745 4.643 -0.898 RESID 27 (I): H 8.342 8.342 8.287 0.055 RESID 28 (D): N 128.285 128.285 128.441 -0.156 RESID 28 (D): H 7.060 7.060 8.891 -1.831 RESID 29 (L): N 124.546 124.546 116.476 8.070 RESID 29 (L): HA 4.002 4.002 4.564 -0.562 RESID 29 (L): H 8.907 8.907 8.297 0.610 RESID 31 (C): N 117.630 117.630 113.839 3.791 RESID 31 (C): HA 4.167 4.167 4.450 -0.283 RESID 31 (C): H 7.340 7.340 8.724 -1.384 RESID 32 (V): N 124.340 124.340 122.046 2.294 RESID 32 (V): HA 3.178 3.178 3.910 -0.732 RESID 32 (V): H 8.718 8.718 7.708 1.010 RESID 33 (L): N 117.743 117.743 122.032 -4.289 RESID 33 (L): HA 3.692 3.692 4.138 -0.446 RESID 33 (L): H 8.512 8.512 7.973 0.539 RESID 34 (A): N 120.707 120.707 122.322 -1.615 RESID 34 (A): HA 4.067 4.067 4.113 -0.046 RESID 34 (A): H 7.508 7.508 7.569 -0.061 RESID 35 (A): N 121.539 121.539 119.247 2.292 RESID 35 (A): HA 4.174 4.174 4.697 -0.523 RESID 35 (A): H 7.765 7.765 7.552 0.213 RESID 36 (L): N 116.961 116.961 119.709 -2.748 RESID 36 (L): HA 4.207 4.207 4.622 -0.415 RESID 36 (L): H 8.322 8.322 7.824 0.498 RESID 37 (K): N 121.909 121.909 121.295 0.614 RESID 37 (K): HA 3.988 3.988 4.267 -0.279 RESID 37 (K): H 7.335 7.335 8.213 -0.878 RESID 42 (C): HA 4.790 4.790 4.139 0.651 RESID 43 (A): HA 3.985 3.985 4.131 -0.146 RESID 45 (C): N 118.951 118.951 120.144 -1.193 RESID 45 (C): HA 4.341 4.341 4.561 -0.220 RESID 45 (C): H 7.104 7.104 7.650 -0.546 RESID 46 (F): N 120.196 120.196 121.361 -1.165 RESID 46 (F): HA 4.599 4.599 4.515 0.084 RESID 46 (F): H 7.984 7.984 7.659 0.325 RESID 47 (C): N 115.827 115.827 117.144 -1.317 RESID 47 (C): HA 4.319 4.319 4.539 -0.220 RESID 47 (C): H 8.773 8.773 7.909 0.864 RESID 48 (E): N 117.841 117.841 122.534 -4.693 RESID 48 (E): HA 3.929 3.929 4.082 -0.153 RESID 48 (E): H 7.775 7.775 8.108 -0.333 RESID 49 (D): N 116.149 116.149 116.176 -0.027 RESID 49 (D): HA 4.490 4.490 4.484 0.006 RESID 49 (D): H 6.791 6.791 8.530 -1.739 RESID 50 (H): N 121.887 121.887 118.378 3.509 RESID 50 (H): HA 4.483 4.483 4.650 -0.167 RESID 50 (H): H 7.016 7.016 7.593 -0.577 RESID 51 (C): N 118.443 118.443 124.086 -5.643 RESID 51 (C): HA 4.490 4.490 4.738 -0.248 RESID 51 (C): H 8.059 8.059 8.706 -0.647 RESID 52 (H): N 123.835 123.835 120.867 2.968 RESID 52 (H): HA 4.581 4.581 4.784 -0.203 RESID 52 (H): H 8.294 8.294 8.408 -0.114 RESID 54 (V): HA 4.013 4.013 3.457 0.556 RESID 55 (C): N 116.926 116.926 120.794 -3.868 RESID 55 (C): HA 4.229 4.229 4.140 0.089 RESID 55 (C): H 7.314 7.314 8.285 -0.971 RESID 56 (K): N 117.865 117.865 119.045 -1.180 RESID 56 (K): HA 4.115 4.115 4.109 0.006 RESID 56 (K): H 6.427 6.427 7.561 -1.134 RESID 57 (D): N 122.411 122.411 120.685 1.726 RESID 57 (D): HA 4.106 4.106 4.464 -0.358 RESID 57 (D): H 8.415 8.415 7.460 0.955 RESID 58 (L): N 115.608 115.608 116.412 -0.804 RESID 58 (L): HA 4.212 4.212 4.297 -0.085 RESID 58 (L): H 7.593 7.593 7.422 0.171 RESID 59 (H): N 113.919 113.919 115.573 -1.654 RESID 59 (H): HA 4.316 4.316 4.246 0.070 RESID 59 (H): H 7.866 7.866 7.723 0.143 RESID 60 (L): N 116.798 116.798 116.018 0.780 RESID 60 (L): HA 4.291 4.291 4.645 -0.354 RESID 60 (L): H 7.762 7.762 7.859 -0.097 N HA C CA CB H RESID 9 (K): 3.163 -0.219 ----- ----- ----- 0.163 RESID 10 (K): 3.532 -0.525 ----- ----- ----- 0.714 RESID 11 (V): -2.028 -0.025 ----- ----- ----- -0.016 RESID 12 (A): 2.527 -0.186 ----- ----- ----- 0.177 RESID 13 (C): 0.493 -0.484 ----- ----- ----- 0.923 RESID 14 (A): 0.543 0.016 ----- ----- ----- -0.323 RESID 15 (A): ----- -0.072 ----- ----- ----- ----- RESID 16 (A): 4.229 -0.359 ----- ----- ----- 1.372 RESID 17 (I): -0.588 -0.458 ----- ----- ----- 0.102 RESID 18 (A): -0.329 0.031 ----- ----- ----- 0.635 RESID 19 (G): 1.104 ----- ----- ----- ----- 0.812 RESID 20 (A): 3.498 -0.314 ----- ----- ----- 0.436 RESID 21 (V): -0.906 -0.363 ----- ----- ----- 1.092 RESID 22 (A): 0.406 -0.082 ----- ----- ----- -0.073 RESID 23 (A): 1.757 -0.169 ----- ----- ----- 0.154 RESID 24 (C): -2.506 -0.099 ----- ----- ----- 0.045 RESID 25 (G): -0.291 ----- ----- ----- ----- -0.063 RESID 26 (G): 0.104 ----- ----- ----- ----- 0.179 RESID 27 (I): -1.484 -0.898 ----- ----- ----- 0.055 RESID 28 (D): -0.156 ----- ----- ----- ----- -1.831 RESID 29 (L): 8.070 -0.562 ----- ----- ----- 0.610 RESID 31 (C): 3.791 -0.283 ----- ----- ----- -1.384 RESID 32 (V): 2.294 -0.732 ----- ----- ----- 1.010 RESID 33 (L): -4.289 -0.446 ----- ----- ----- 0.539 RESID 34 (A): -1.615 -0.046 ----- ----- ----- -0.061 RESID 35 (A): 2.292 -0.523 ----- ----- ----- 0.213 RESID 36 (L): -2.748 -0.415 ----- ----- ----- 0.498 RESID 37 (K): 0.614 -0.279 ----- ----- ----- -0.878 RESID 42 (C): ----- 0.651 ----- ----- ----- ----- RESID 43 (A): ----- -0.146 ----- ----- ----- ----- RESID 45 (C): -1.193 -0.220 ----- ----- ----- -0.546 RESID 46 (F): -1.165 0.084 ----- ----- ----- 0.325 RESID 47 (C): -1.317 -0.220 ----- ----- ----- 0.864 RESID 48 (E): -4.693 -0.153 ----- ----- ----- -0.333 RESID 49 (D): -0.027 0.006 ----- ----- ----- -1.739 RESID 50 (H): 3.509 -0.167 ----- ----- ----- -0.577 RESID 51 (C): -5.643 -0.248 ----- ----- ----- -0.647 RESID 52 (H): 2.968 -0.203 ----- ----- ----- -0.114 RESID 54 (V): ----- 0.556 ----- ----- ----- ----- RESID 55 (C): -3.868 0.089 ----- ----- ----- -0.971 RESID 56 (K): -1.180 0.006 ----- ----- ----- -1.134 RESID 57 (D): 1.726 -0.358 ----- ----- ----- 0.955 RESID 58 (L): -0.804 -0.085 ----- ----- ----- 0.171 RESID 59 (H): -1.654 0.070 ----- ----- ----- 0.143 RESID 60 (L): 0.780 -0.354 ----- ----- ----- -0.097 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 42 Average Difference: -0.282 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 47 Average Difference: 0.161 +/- 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: 0.733 ppm Count: 42 Average Difference: -0.047 +/- 0.740 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 116.528 1.014 RESID 8 (L): HA 4.121 4.121 4.578 -0.457 RESID 8 (L): H 7.735 7.735 7.390 0.345 RESID 9 (K): N 123.335 123.335 120.108 3.227 RESID 9 (K): HA 4.078 4.078 4.332 -0.254 RESID 9 (K): H 7.831 7.831 8.195 -0.364 RESID 10 (K): N 121.522 121.522 119.799 1.723 RESID 10 (K): HA 3.657 3.657 4.196 -0.539 RESID 10 (K): H 8.627 8.627 7.845 0.782 RESID 11 (V): N 117.576 117.576 119.265 -1.689 RESID 11 (V): HA 3.733 3.733 3.971 -0.238 RESID 11 (V): H 7.491 7.491 7.756 -0.265 RESID 12 (A): N 123.018 123.018 121.097 1.921 RESID 12 (A): HA 4.131 4.131 3.971 0.160 RESID 12 (A): H 7.898 7.898 8.064 -0.166 RESID 13 (C): N 113.951 113.951 110.491 3.460 RESID 13 (C): HA 4.587 4.587 3.992 0.595 RESID 13 (C): H 8.394 8.394 8.757 -0.363 RESID 14 (A): N 124.346 124.346 124.371 -0.025 RESID 14 (A): HA 4.027 4.027 4.095 -0.068 RESID 14 (A): H 7.549 7.549 7.683 -0.134 RESID 15 (A): HA 4.203 4.203 4.260 -0.057 RESID 16 (A): N 124.554 124.554 120.855 3.699 RESID 16 (A): HA 4.075 4.075 4.316 -0.241 RESID 16 (A): H 8.570 8.570 7.910 0.660 RESID 17 (I): N 119.462 119.462 121.058 -1.596 RESID 17 (I): HA 3.416 3.416 3.853 -0.437 RESID 17 (I): H 8.475 8.475 8.081 0.394 RESID 18 (A): N 121.295 121.295 121.342 -0.047 RESID 18 (A): HA 4.069 4.069 4.163 -0.094 RESID 18 (A): H 8.288 8.288 7.658 0.630 RESID 19 (G): N 105.669 105.669 105.525 0.144 RESID 19 (G): H 8.399 8.399 7.760 0.639 RESID 20 (A): N 127.175 127.175 124.542 2.633 RESID 20 (A): HA 4.081 4.081 4.167 -0.086 RESID 20 (A): H 7.972 7.972 7.536 0.436 RESID 21 (V): N 118.978 118.978 118.755 0.223 RESID 21 (V): HA 3.365 3.365 3.663 -0.298 RESID 21 (V): H 8.435 8.435 7.589 0.846 RESID 22 (A): N 121.005 121.005 120.201 0.804 RESID 22 (A): HA 4.074 4.074 4.131 -0.057 RESID 22 (A): H 7.835 7.835 7.660 0.175 RESID 23 (A): N 121.200 121.200 121.124 0.076 RESID 23 (A): HA 4.063 4.063 4.183 -0.120 RESID 23 (A): H 8.062 8.062 7.591 0.471 RESID 24 (C): N 114.529 114.529 115.619 -1.090 RESID 24 (C): HA 4.488 4.488 4.666 -0.178 RESID 24 (C): H 8.045 8.045 8.041 0.004 RESID 25 (G): N 109.695 109.695 109.818 -0.123 RESID 25 (G): H 7.916 7.916 8.324 -0.408 RESID 26 (G): N 107.481 107.481 108.943 -1.462 RESID 26 (G): H 8.056 8.056 7.652 0.404 RESID 27 (I): N 117.952 117.952 121.179 -3.227 RESID 27 (I): HA 3.745 3.745 4.344 -0.599 RESID 27 (I): H 8.342 8.342 8.420 -0.078 RESID 28 (D): N 128.285 128.285 126.679 1.606 RESID 28 (D): H 7.060 7.060 8.614 -1.554 RESID 29 (L): N 124.546 124.546 118.173 6.373 RESID 29 (L): HA 4.002 4.002 4.499 -0.497 RESID 29 (L): H 8.907 8.907 7.996 0.911 RESID 31 (C): N 117.630 117.630 113.533 4.097 RESID 31 (C): HA 4.167 4.167 4.438 -0.271 RESID 31 (C): H 7.340 7.340 8.543 -1.203 RESID 32 (V): N 124.340 124.340 122.343 1.997 RESID 32 (V): HA 3.178 3.178 3.821 -0.643 RESID 32 (V): H 8.718 8.718 7.442 1.276 RESID 33 (L): N 117.743 117.743 121.625 -3.882 RESID 33 (L): HA 3.692 3.692 3.886 -0.194 RESID 33 (L): H 8.512 8.512 8.244 0.268 RESID 34 (A): N 120.707 120.707 121.655 -0.948 RESID 34 (A): HA 4.067 4.067 4.061 0.006 RESID 34 (A): H 7.508 7.508 7.696 -0.188 RESID 35 (A): N 121.539 121.539 117.379 4.160 RESID 35 (A): HA 4.174 4.174 4.353 -0.179 RESID 35 (A): H 7.765 7.765 7.795 -0.030 RESID 36 (L): N 116.961 116.961 119.063 -2.102 RESID 36 (L): HA 4.207 4.207 4.560 -0.353 RESID 36 (L): H 8.322 8.322 7.569 0.753 RESID 37 (K): N 121.909 121.909 117.552 4.357 RESID 37 (K): HA 3.988 3.988 4.625 -0.637 RESID 37 (K): H 7.335 7.335 7.754 -0.419 RESID 42 (C): HA 4.790 4.790 4.677 0.113 RESID 43 (A): HA 3.985 3.985 4.515 -0.530 RESID 45 (C): N 118.951 118.951 115.191 3.760 RESID 45 (C): HA 4.341 4.341 4.683 -0.342 RESID 45 (C): H 7.104 7.104 7.654 -0.550 RESID 46 (F): N 120.196 120.196 121.680 -1.484 RESID 46 (F): HA 4.599 4.599 4.647 -0.048 RESID 46 (F): H 7.984 7.984 7.770 0.214 RESID 47 (C): N 115.827 115.827 118.025 -2.198 RESID 47 (C): HA 4.319 4.319 4.740 -0.421 RESID 47 (C): H 8.773 8.773 7.753 1.020 RESID 48 (E): N 117.841 117.841 120.411 -2.570 RESID 48 (E): HA 3.929 3.929 4.088 -0.159 RESID 48 (E): H 7.775 7.775 8.052 -0.277 RESID 49 (D): N 116.149 116.149 117.000 -0.851 RESID 49 (D): HA 4.490 4.490 4.545 -0.055 RESID 49 (D): H 6.791 6.791 8.544 -1.753 RESID 50 (H): N 121.887 121.887 119.745 2.142 RESID 50 (H): HA 4.483 4.483 4.976 -0.493 RESID 50 (H): H 7.016 7.016 7.894 -0.878 RESID 51 (C): N 118.443 118.443 119.618 -1.175 RESID 51 (C): HA 4.490 4.490 4.744 -0.254 RESID 51 (C): H 8.059 8.059 7.916 0.143 RESID 52 (H): N 123.835 123.835 116.905 6.930 RESID 52 (H): HA 4.581 4.581 4.741 -0.160 RESID 52 (H): H 8.294 8.294 8.279 0.015 RESID 54 (V): HA 4.013 4.013 3.914 0.099 RESID 55 (C): N 116.926 116.926 116.352 0.574 RESID 55 (C): HA 4.229 4.229 4.205 0.024 RESID 55 (C): H 7.314 7.314 8.382 -1.068 RESID 56 (K): N 117.865 117.865 120.952 -3.087 RESID 56 (K): HA 4.115 4.115 4.191 -0.076 RESID 56 (K): H 6.427 6.427 7.692 -1.265 RESID 57 (D): N 122.411 122.411 119.623 2.788 RESID 57 (D): HA 4.106 4.106 4.381 -0.275 RESID 57 (D): H 8.415 8.415 7.593 0.822 RESID 58 (L): N 115.608 115.608 117.665 -2.057 RESID 58 (L): HA 4.212 4.212 4.309 -0.097 RESID 58 (L): H 7.593 7.593 7.694 -0.101 RESID 59 (H): N 113.919 113.919 116.978 -3.059 RESID 59 (H): HA 4.316 4.316 4.333 -0.017 RESID 59 (H): H 7.866 7.866 7.824 0.042 RESID 60 (L): N 116.798 116.798 114.894 1.904 RESID 60 (L): HA 4.291 4.291 4.732 -0.441 RESID 60 (L): H 7.762 7.762 7.833 -0.071 N HA C CA CB H RESID 9 (K): 3.227 -0.254 ----- ----- ----- -0.364 RESID 10 (K): 1.723 -0.539 ----- ----- ----- 0.782 RESID 11 (V): -1.689 -0.238 ----- ----- ----- -0.265 RESID 12 (A): 1.921 0.160 ----- ----- ----- -0.166 RESID 13 (C): 3.460 0.595 ----- ----- ----- -0.363 RESID 14 (A): -0.025 -0.068 ----- ----- ----- -0.134 RESID 15 (A): ----- -0.057 ----- ----- ----- ----- RESID 16 (A): 3.699 -0.241 ----- ----- ----- 0.660 RESID 17 (I): -1.596 -0.437 ----- ----- ----- 0.394 RESID 18 (A): -0.047 -0.094 ----- ----- ----- 0.630 RESID 19 (G): 0.144 ----- ----- ----- ----- 0.639 RESID 20 (A): 2.633 -0.086 ----- ----- ----- 0.436 RESID 21 (V): 0.223 -0.298 ----- ----- ----- 0.846 RESID 22 (A): 0.804 -0.057 ----- ----- ----- 0.175 RESID 23 (A): 0.076 -0.120 ----- ----- ----- 0.471 RESID 24 (C): -1.090 -0.178 ----- ----- ----- 0.004 RESID 25 (G): -0.123 ----- ----- ----- ----- -0.408 RESID 26 (G): -1.462 ----- ----- ----- ----- 0.404 RESID 27 (I): -3.227 -0.599 ----- ----- ----- -0.078 RESID 28 (D): 1.606 ----- ----- ----- ----- -1.554 RESID 29 (L): 6.373 -0.497 ----- ----- ----- 0.911 RESID 31 (C): 4.097 -0.271 ----- ----- ----- -1.203 RESID 32 (V): 1.997 -0.643 ----- ----- ----- 1.276 RESID 33 (L): -3.882 -0.194 ----- ----- ----- 0.268 RESID 34 (A): -0.948 0.006 ----- ----- ----- -0.188 RESID 35 (A): 4.160 -0.179 ----- ----- ----- -0.030 RESID 36 (L): -2.102 -0.353 ----- ----- ----- 0.753 RESID 37 (K): 4.357 -0.637 ----- ----- ----- -0.419 RESID 42 (C): ----- 0.113 ----- ----- ----- ----- RESID 43 (A): ----- -0.530 ----- ----- ----- ----- RESID 45 (C): 3.760 -0.342 ----- ----- ----- -0.550 RESID 46 (F): -1.484 -0.048 ----- ----- ----- 0.214 RESID 47 (C): -2.198 -0.421 ----- ----- ----- 1.020 RESID 48 (E): -2.570 -0.159 ----- ----- ----- -0.277 RESID 49 (D): -0.851 -0.055 ----- ----- ----- -1.753 RESID 50 (H): 2.142 -0.493 ----- ----- ----- -0.878 RESID 51 (C): -1.175 -0.254 ----- ----- ----- 0.143 RESID 52 (H): 6.930 -0.160 ----- ----- ----- 0.015 RESID 54 (V): ----- 0.099 ----- ----- ----- ----- RESID 55 (C): 0.574 0.024 ----- ----- ----- -1.068 RESID 56 (K): -3.087 -0.076 ----- ----- ----- -1.265 RESID 57 (D): 2.788 -0.275 ----- ----- ----- 0.822 RESID 58 (L): -2.057 -0.097 ----- ----- ----- -0.101 RESID 59 (H): -3.059 -0.017 ----- ----- ----- 0.042 RESID 60 (L): 1.904 -0.441 ----- ----- ----- -0.071 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 42 Average Difference: -0.641 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 47 Average Difference: 0.193 +/- 0.264 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: 0.689 ppm Count: 42 Average Difference: -0.003 +/- 0.697 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 120.134 -2.592 RESID 8 (L): HA 4.121 4.121 4.137 -0.016 RESID 8 (L): H 7.735 7.735 7.866 -0.131 RESID 9 (K): N 123.335 123.335 118.164 5.171 RESID 9 (K): HA 4.078 4.078 4.142 -0.064 RESID 9 (K): H 7.831 7.831 8.367 -0.536 RESID 10 (K): N 121.522 121.522 120.220 1.302 RESID 10 (K): HA 3.657 3.657 4.430 -0.773 RESID 10 (K): H 8.627 8.627 7.401 1.226 RESID 11 (V): N 117.576 117.576 118.001 -0.425 RESID 11 (V): HA 3.733 3.733 3.601 0.132 RESID 11 (V): H 7.491 7.491 8.186 -0.695 RESID 12 (A): N 123.018 123.018 119.610 3.408 RESID 12 (A): HA 4.131 4.131 4.053 0.078 RESID 12 (A): H 7.898 7.898 7.946 -0.048 RESID 13 (C): N 113.951 113.951 111.078 2.873 RESID 13 (C): HA 4.587 4.587 4.112 0.475 RESID 13 (C): H 8.394 8.394 7.987 0.407 RESID 14 (A): N 124.346 124.346 121.629 2.717 RESID 14 (A): HA 4.027 4.027 4.378 -0.351 RESID 14 (A): H 7.549 7.549 7.738 -0.189 RESID 15 (A): HA 4.203 4.203 4.255 -0.052 RESID 16 (A): N 124.554 124.554 121.160 3.394 RESID 16 (A): HA 4.075 4.075 4.115 -0.040 RESID 16 (A): H 8.570 8.570 8.424 0.146 RESID 17 (I): N 119.462 119.462 117.389 2.073 RESID 17 (I): HA 3.416 3.416 3.690 -0.274 RESID 17 (I): H 8.475 8.475 8.016 0.459 RESID 18 (A): N 121.295 121.295 119.902 1.393 RESID 18 (A): HA 4.069 4.069 4.194 -0.125 RESID 18 (A): H 8.288 8.288 8.002 0.286 RESID 19 (G): N 105.669 105.669 105.924 -0.255 RESID 19 (G): H 8.399 8.399 7.704 0.695 RESID 20 (A): N 127.175 127.175 123.707 3.468 RESID 20 (A): HA 4.081 4.081 4.146 -0.065 RESID 20 (A): H 7.972 7.972 7.637 0.335 RESID 21 (V): N 118.978 118.978 119.121 -0.143 RESID 21 (V): HA 3.365 3.365 3.676 -0.311 RESID 21 (V): H 8.435 8.435 7.786 0.649 RESID 22 (A): N 121.005 121.005 121.258 -0.253 RESID 22 (A): HA 4.074 4.074 4.122 -0.048 RESID 22 (A): H 7.835 7.835 7.606 0.229 RESID 23 (A): N 121.200 121.200 120.505 0.695 RESID 23 (A): HA 4.063 4.063 4.118 -0.055 RESID 23 (A): H 8.062 8.062 7.809 0.253 RESID 24 (C): N 114.529 114.529 115.670 -1.141 RESID 24 (C): HA 4.488 4.488 4.479 0.009 RESID 24 (C): H 8.045 8.045 7.949 0.096 RESID 25 (G): N 109.695 109.695 108.980 0.715 RESID 25 (G): H 7.916 7.916 7.733 0.183 RESID 26 (G): N 107.481 107.481 109.268 -1.787 RESID 26 (G): H 8.056 8.056 8.147 -0.091 RESID 27 (I): N 117.952 117.952 120.356 -2.404 RESID 27 (I): HA 3.745 3.745 4.498 -0.753 RESID 27 (I): H 8.342 8.342 8.406 -0.064 RESID 28 (D): N 128.285 128.285 126.918 1.367 RESID 28 (D): H 7.060 7.060 8.489 -1.429 RESID 29 (L): N 124.546 124.546 117.817 6.729 RESID 29 (L): HA 4.002 4.002 4.530 -0.528 RESID 29 (L): H 8.907 8.907 7.898 1.009 RESID 31 (C): N 117.630 117.630 116.341 1.289 RESID 31 (C): HA 4.167 4.167 4.707 -0.540 RESID 31 (C): H 7.340 7.340 7.697 -0.357 RESID 32 (V): N 124.340 124.340 122.018 2.322 RESID 32 (V): HA 3.178 3.178 3.966 -0.788 RESID 32 (V): H 8.718 8.718 7.985 0.733 RESID 33 (L): N 117.743 117.743 116.616 1.127 RESID 33 (L): HA 3.692 3.692 4.329 -0.637 RESID 33 (L): H 8.512 8.512 7.638 0.874 RESID 34 (A): N 120.707 120.707 124.071 -3.364 RESID 34 (A): HA 4.067 4.067 4.037 0.030 RESID 34 (A): H 7.508 7.508 7.710 -0.202 RESID 35 (A): N 121.539 121.539 117.886 3.653 RESID 35 (A): HA 4.174 4.174 4.342 -0.168 RESID 35 (A): H 7.765 7.765 8.324 -0.559 RESID 36 (L): N 116.961 116.961 118.000 -1.039 RESID 36 (L): HA 4.207 4.207 4.603 -0.396 RESID 36 (L): H 8.322 8.322 7.414 0.908 RESID 37 (K): N 121.909 121.909 120.839 1.070 RESID 37 (K): HA 3.988 3.988 4.362 -0.374 RESID 37 (K): H 7.335 7.335 7.323 0.012 RESID 42 (C): HA 4.790 4.790 4.073 0.717 RESID 43 (A): HA 3.985 3.985 4.291 -0.306 RESID 45 (C): N 118.951 118.951 115.965 2.986 RESID 45 (C): HA 4.341 4.341 4.453 -0.112 RESID 45 (C): H 7.104 7.104 8.334 -1.230 RESID 46 (F): N 120.196 120.196 123.411 -3.215 RESID 46 (F): HA 4.599 4.599 4.535 0.064 RESID 46 (F): H 7.984 7.984 7.855 0.129 RESID 47 (C): N 115.827 115.827 118.132 -2.305 RESID 47 (C): HA 4.319 4.319 4.513 -0.194 RESID 47 (C): H 8.773 8.773 8.020 0.753 RESID 48 (E): N 117.841 117.841 122.161 -4.320 RESID 48 (E): HA 3.929 3.929 4.195 -0.266 RESID 48 (E): H 7.775 7.775 8.002 -0.227 RESID 49 (D): N 116.149 116.149 116.689 -0.540 RESID 49 (D): HA 4.490 4.490 4.526 -0.036 RESID 49 (D): H 6.791 6.791 8.371 -1.580 RESID 50 (H): N 121.887 121.887 119.146 2.741 RESID 50 (H): HA 4.483 4.483 4.750 -0.267 RESID 50 (H): H 7.016 7.016 7.715 -0.699 RESID 51 (C): N 118.443 118.443 121.740 -3.297 RESID 51 (C): HA 4.490 4.490 4.827 -0.337 RESID 51 (C): H 8.059 8.059 8.354 -0.295 RESID 52 (H): N 123.835 123.835 121.806 2.029 RESID 52 (H): HA 4.581 4.581 4.682 -0.101 RESID 52 (H): H 8.294 8.294 8.480 -0.186 RESID 54 (V): HA 4.013 4.013 3.489 0.524 RESID 55 (C): N 116.926 116.926 121.607 -4.681 RESID 55 (C): HA 4.229 4.229 4.179 0.050 RESID 55 (C): H 7.314 7.314 8.233 -0.919 RESID 56 (K): N 117.865 117.865 119.374 -1.509 RESID 56 (K): HA 4.115 4.115 4.190 -0.075 RESID 56 (K): H 6.427 6.427 7.651 -1.224 RESID 57 (D): N 122.411 122.411 119.907 2.504 RESID 57 (D): HA 4.106 4.106 4.301 -0.195 RESID 57 (D): H 8.415 8.415 7.556 0.859 RESID 58 (L): N 115.608 115.608 116.621 -1.013 RESID 58 (L): HA 4.212 4.212 4.332 -0.120 RESID 58 (L): H 7.593 7.593 7.252 0.341 RESID 59 (H): N 113.919 113.919 115.425 -1.506 RESID 59 (H): HA 4.316 4.316 4.335 -0.019 RESID 59 (H): H 7.866 7.866 7.471 0.395 RESID 60 (L): N 116.798 116.798 119.773 -2.975 RESID 60 (L): HA 4.291 4.291 4.616 -0.325 RESID 60 (L): H 7.762 7.762 8.251 -0.489 N HA C CA CB H RESID 9 (K): 5.171 -0.064 ----- ----- ----- -0.536 RESID 10 (K): 1.302 -0.773 ----- ----- ----- 1.226 RESID 11 (V): -0.425 0.132 ----- ----- ----- -0.695 RESID 12 (A): 3.408 0.078 ----- ----- ----- -0.048 RESID 13 (C): 2.873 0.475 ----- ----- ----- 0.407 RESID 14 (A): 2.717 -0.351 ----- ----- ----- -0.189 RESID 15 (A): ----- -0.052 ----- ----- ----- ----- RESID 16 (A): 3.394 -0.040 ----- ----- ----- 0.146 RESID 17 (I): 2.073 -0.274 ----- ----- ----- 0.459 RESID 18 (A): 1.393 -0.125 ----- ----- ----- 0.286 RESID 19 (G): -0.255 ----- ----- ----- ----- 0.695 RESID 20 (A): 3.468 -0.065 ----- ----- ----- 0.335 RESID 21 (V): -0.143 -0.311 ----- ----- ----- 0.649 RESID 22 (A): -0.253 -0.048 ----- ----- ----- 0.229 RESID 23 (A): 0.695 -0.055 ----- ----- ----- 0.253 RESID 24 (C): -1.141 0.009 ----- ----- ----- 0.096 RESID 25 (G): 0.715 ----- ----- ----- ----- 0.183 RESID 26 (G): -1.787 ----- ----- ----- ----- -0.091 RESID 27 (I): -2.404 -0.753 ----- ----- ----- -0.064 RESID 28 (D): 1.367 ----- ----- ----- ----- -1.429 RESID 29 (L): 6.729 -0.528 ----- ----- ----- 1.009 RESID 31 (C): 1.289 -0.540 ----- ----- ----- -0.357 RESID 32 (V): 2.322 -0.788 ----- ----- ----- 0.733 RESID 33 (L): 1.127 -0.637 ----- ----- ----- 0.874 RESID 34 (A): -3.364 0.030 ----- ----- ----- -0.202 RESID 35 (A): 3.653 -0.168 ----- ----- ----- -0.559 RESID 36 (L): -1.039 -0.396 ----- ----- ----- 0.908 RESID 37 (K): 1.070 -0.374 ----- ----- ----- 0.012 RESID 42 (C): ----- 0.717 ----- ----- ----- ----- RESID 43 (A): ----- -0.306 ----- ----- ----- ----- RESID 45 (C): 2.986 -0.112 ----- ----- ----- -1.230 RESID 46 (F): -3.215 0.064 ----- ----- ----- 0.129 RESID 47 (C): -2.305 -0.194 ----- ----- ----- 0.753 RESID 48 (E): -4.320 -0.266 ----- ----- ----- -0.227 RESID 49 (D): -0.540 -0.036 ----- ----- ----- -1.580 RESID 50 (H): 2.741 -0.267 ----- ----- ----- -0.699 RESID 51 (C): -3.297 -0.337 ----- ----- ----- -0.295 RESID 52 (H): 2.029 -0.101 ----- ----- ----- -0.186 RESID 54 (V): ----- 0.524 ----- ----- ----- ----- RESID 55 (C): -4.681 0.050 ----- ----- ----- -0.919 RESID 56 (K): -1.509 -0.075 ----- ----- ----- -1.224 RESID 57 (D): 2.504 -0.195 ----- ----- ----- 0.859 RESID 58 (L): -1.013 -0.120 ----- ----- ----- 0.341 RESID 59 (H): -1.506 -0.019 ----- ----- ----- 0.395 RESID 60 (L): -2.975 -0.325 ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 42 Average Difference: -0.387 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 47 Average Difference: 0.119 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 42 Average Difference: 0.004 +/- 0.672 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 119.461 -1.919 RESID 8 (L): HA 4.121 4.121 4.610 -0.489 RESID 8 (L): H 7.735 7.735 7.718 0.017 RESID 9 (K): N 123.335 123.335 118.725 4.610 RESID 9 (K): HA 4.078 4.078 4.369 -0.291 RESID 9 (K): H 7.831 7.831 8.330 -0.499 RESID 10 (K): N 121.522 121.522 116.642 4.880 RESID 10 (K): HA 3.657 3.657 4.233 -0.576 RESID 10 (K): H 8.627 8.627 7.811 0.816 RESID 11 (V): N 117.576 117.576 118.348 -0.772 RESID 11 (V): HA 3.733 3.733 3.999 -0.266 RESID 11 (V): H 7.491 7.491 7.797 -0.306 RESID 12 (A): N 123.018 123.018 120.205 2.813 RESID 12 (A): HA 4.131 4.131 3.885 0.246 RESID 12 (A): H 7.898 7.898 8.061 -0.163 RESID 13 (C): N 113.951 113.951 109.325 4.626 RESID 13 (C): HA 4.587 4.587 4.373 0.214 RESID 13 (C): H 8.394 8.394 7.792 0.602 RESID 14 (A): N 124.346 124.346 125.834 -1.488 RESID 14 (A): HA 4.027 4.027 3.973 0.054 RESID 14 (A): H 7.549 7.549 7.869 -0.320 RESID 15 (A): HA 4.203 4.203 4.479 -0.276 RESID 16 (A): N 124.554 124.554 120.419 4.135 RESID 16 (A): HA 4.075 4.075 4.343 -0.268 RESID 16 (A): H 8.570 8.570 7.667 0.903 RESID 17 (I): N 119.462 119.462 121.541 -2.079 RESID 17 (I): HA 3.416 3.416 3.596 -0.180 RESID 17 (I): H 8.475 8.475 8.183 0.292 RESID 18 (A): N 121.295 121.295 121.633 -0.338 RESID 18 (A): HA 4.069 4.069 3.988 0.081 RESID 18 (A): H 8.288 8.288 7.479 0.809 RESID 19 (G): N 105.669 105.669 104.776 0.893 RESID 19 (G): H 8.399 8.399 8.326 0.073 RESID 20 (A): N 127.175 127.175 124.499 2.676 RESID 20 (A): HA 4.081 4.081 4.211 -0.130 RESID 20 (A): H 7.972 7.972 7.641 0.331 RESID 21 (V): N 118.978 118.978 119.726 -0.748 RESID 21 (V): HA 3.365 3.365 3.788 -0.423 RESID 21 (V): H 8.435 8.435 7.618 0.817 RESID 22 (A): N 121.005 121.005 120.420 0.585 RESID 22 (A): HA 4.074 4.074 4.160 -0.086 RESID 22 (A): H 7.835 7.835 7.750 0.085 RESID 23 (A): N 121.200 121.200 121.175 0.025 RESID 23 (A): HA 4.063 4.063 4.191 -0.128 RESID 23 (A): H 8.062 8.062 7.615 0.447 RESID 24 (C): N 114.529 114.529 116.344 -1.815 RESID 24 (C): HA 4.488 4.488 4.452 0.036 RESID 24 (C): H 8.045 8.045 8.300 -0.255 RESID 25 (G): N 109.695 109.695 108.325 1.370 RESID 25 (G): H 7.916 7.916 8.193 -0.277 RESID 26 (G): N 107.481 107.481 107.809 -0.328 RESID 26 (G): H 8.056 8.056 8.046 0.010 RESID 27 (I): N 117.952 117.952 121.131 -3.179 RESID 27 (I): HA 3.745 3.745 4.374 -0.629 RESID 27 (I): H 8.342 8.342 8.421 -0.079 RESID 28 (D): N 128.285 128.285 127.262 1.023 RESID 28 (D): H 7.060 7.060 8.724 -1.664 RESID 29 (L): N 124.546 124.546 117.233 7.313 RESID 29 (L): HA 4.002 4.002 4.540 -0.538 RESID 29 (L): H 8.907 8.907 8.324 0.583 RESID 31 (C): N 117.630 117.630 112.456 5.174 RESID 31 (C): HA 4.167 4.167 4.528 -0.361 RESID 31 (C): H 7.340 7.340 8.517 -1.177 RESID 32 (V): N 124.340 124.340 121.786 2.554 RESID 32 (V): HA 3.178 3.178 3.813 -0.635 RESID 32 (V): H 8.718 8.718 7.428 1.290 RESID 33 (L): N 117.743 117.743 119.522 -1.779 RESID 33 (L): HA 3.692 3.692 3.974 -0.282 RESID 33 (L): H 8.512 8.512 8.540 -0.028 RESID 34 (A): N 120.707 120.707 120.153 0.554 RESID 34 (A): HA 4.067 4.067 4.117 -0.050 RESID 34 (A): H 7.508 7.508 7.390 0.118 RESID 35 (A): N 121.539 121.539 120.426 1.113 RESID 35 (A): HA 4.174 4.174 4.358 -0.184 RESID 35 (A): H 7.765 7.765 7.572 0.193 RESID 36 (L): N 116.961 116.961 119.082 -2.121 RESID 36 (L): HA 4.207 4.207 4.237 -0.030 RESID 36 (L): H 8.322 8.322 7.727 0.595 RESID 37 (K): N 121.909 121.909 119.194 2.715 RESID 37 (K): HA 3.988 3.988 4.287 -0.299 RESID 37 (K): H 7.335 7.335 7.420 -0.085 RESID 42 (C): HA 4.790 4.790 4.074 0.716 RESID 43 (A): HA 3.985 3.985 4.357 -0.372 RESID 45 (C): N 118.951 118.951 118.538 0.413 RESID 45 (C): HA 4.341 4.341 4.697 -0.356 RESID 45 (C): H 7.104 7.104 7.702 -0.598 RESID 46 (F): N 120.196 120.196 121.525 -1.329 RESID 46 (F): HA 4.599 4.599 4.451 0.148 RESID 46 (F): H 7.984 7.984 7.671 0.313 RESID 47 (C): N 115.827 115.827 117.103 -1.276 RESID 47 (C): HA 4.319 4.319 4.584 -0.265 RESID 47 (C): H 8.773 8.773 8.203 0.570 RESID 48 (E): N 117.841 117.841 120.752 -2.911 RESID 48 (E): HA 3.929 3.929 4.131 -0.202 RESID 48 (E): H 7.775 7.775 7.733 0.042 RESID 49 (D): N 116.149 116.149 115.531 0.618 RESID 49 (D): HA 4.490 4.490 4.622 -0.132 RESID 49 (D): H 6.791 6.791 8.287 -1.496 RESID 50 (H): N 121.887 121.887 119.396 2.491 RESID 50 (H): HA 4.483 4.483 4.807 -0.324 RESID 50 (H): H 7.016 7.016 7.898 -0.882 RESID 51 (C): N 118.443 118.443 118.331 0.112 RESID 51 (C): HA 4.490 4.490 4.562 -0.072 RESID 51 (C): H 8.059 8.059 8.171 -0.112 RESID 52 (H): N 123.835 123.835 116.962 6.873 RESID 52 (H): HA 4.581 4.581 4.791 -0.210 RESID 52 (H): H 8.294 8.294 7.524 0.770 RESID 54 (V): HA 4.013 4.013 4.134 -0.121 RESID 55 (C): N 116.926 116.926 118.060 -1.134 RESID 55 (C): HA 4.229 4.229 4.144 0.085 RESID 55 (C): H 7.314 7.314 7.988 -0.674 RESID 56 (K): N 117.865 117.865 117.687 0.178 RESID 56 (K): HA 4.115 4.115 4.179 -0.064 RESID 56 (K): H 6.427 6.427 7.896 -1.469 RESID 57 (D): N 122.411 122.411 120.830 1.581 RESID 57 (D): HA 4.106 4.106 4.461 -0.355 RESID 57 (D): H 8.415 8.415 7.526 0.889 RESID 58 (L): N 115.608 115.608 121.513 -5.905 RESID 58 (L): HA 4.212 4.212 4.523 -0.311 RESID 58 (L): H 7.593 7.593 7.732 -0.139 RESID 59 (H): N 113.919 113.919 122.251 -8.332 RESID 59 (H): HA 4.316 4.316 4.418 -0.102 RESID 59 (H): H 7.866 7.866 8.062 -0.196 RESID 60 (L): N 116.798 116.798 125.190 -8.392 RESID 60 (L): HA 4.291 4.291 4.403 -0.112 RESID 60 (L): H 7.762 7.762 8.307 -0.545 N HA C CA CB H RESID 9 (K): 4.610 -0.291 ----- ----- ----- -0.499 RESID 10 (K): 4.880 -0.576 ----- ----- ----- 0.816 RESID 11 (V): -0.772 -0.266 ----- ----- ----- -0.306 RESID 12 (A): 2.813 0.246 ----- ----- ----- -0.163 RESID 13 (C): 4.626 0.214 ----- ----- ----- 0.602 RESID 14 (A): -1.488 0.054 ----- ----- ----- -0.320 RESID 15 (A): ----- -0.276 ----- ----- ----- ----- RESID 16 (A): 4.135 -0.268 ----- ----- ----- 0.903 RESID 17 (I): -2.079 -0.180 ----- ----- ----- 0.292 RESID 18 (A): -0.338 0.081 ----- ----- ----- 0.809 RESID 19 (G): 0.893 ----- ----- ----- ----- 0.073 RESID 20 (A): 2.676 -0.130 ----- ----- ----- 0.331 RESID 21 (V): -0.748 -0.423 ----- ----- ----- 0.817 RESID 22 (A): 0.585 -0.086 ----- ----- ----- 0.085 RESID 23 (A): 0.025 -0.128 ----- ----- ----- 0.447 RESID 24 (C): -1.815 0.036 ----- ----- ----- -0.255 RESID 25 (G): 1.370 ----- ----- ----- ----- -0.277 RESID 26 (G): -0.328 ----- ----- ----- ----- 0.010 RESID 27 (I): -3.179 -0.629 ----- ----- ----- -0.079 RESID 28 (D): 1.023 ----- ----- ----- ----- -1.664 RESID 29 (L): 7.313 -0.538 ----- ----- ----- 0.583 RESID 31 (C): 5.174 -0.361 ----- ----- ----- -1.177 RESID 32 (V): 2.554 -0.635 ----- ----- ----- 1.290 RESID 33 (L): -1.779 -0.282 ----- ----- ----- -0.028 RESID 34 (A): 0.554 -0.050 ----- ----- ----- 0.118 RESID 35 (A): 1.113 -0.184 ----- ----- ----- 0.193 RESID 36 (L): -2.121 -0.030 ----- ----- ----- 0.595 RESID 37 (K): 2.715 -0.299 ----- ----- ----- -0.085 RESID 42 (C): ----- 0.716 ----- ----- ----- ----- RESID 43 (A): ----- -0.372 ----- ----- ----- ----- RESID 45 (C): 0.413 -0.356 ----- ----- ----- -0.598 RESID 46 (F): -1.329 0.148 ----- ----- ----- 0.313 RESID 47 (C): -1.276 -0.265 ----- ----- ----- 0.570 RESID 48 (E): -2.911 -0.202 ----- ----- ----- 0.042 RESID 49 (D): 0.618 -0.132 ----- ----- ----- -1.496 RESID 50 (H): 2.491 -0.324 ----- ----- ----- -0.882 RESID 51 (C): 0.112 -0.072 ----- ----- ----- -0.112 RESID 52 (H): 6.873 -0.210 ----- ----- ----- 0.770 RESID 54 (V): ----- -0.121 ----- ----- ----- ----- RESID 55 (C): -1.134 0.085 ----- ----- ----- -0.674 RESID 56 (K): 0.178 -0.064 ----- ----- ----- -1.469 RESID 57 (D): 1.581 -0.355 ----- ----- ----- 0.889 RESID 58 (L): -5.905 -0.311 ----- ----- ----- -0.139 RESID 59 (H): -8.332 -0.102 ----- ----- ----- -0.196 RESID 60 (L): -8.392 -0.112 ----- ----- ----- -0.545 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 42 Average Difference: -0.321 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 47 Average Difference: 0.141 +/- 0.277 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: 0.671 ppm Count: 42 Average Difference: 0.009 +/- 0.679 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 120.672 -3.130 RESID 8 (L): HA 4.121 4.121 4.300 -0.179 RESID 8 (L): H 7.735 7.735 7.807 -0.072 RESID 9 (K): N 123.335 123.335 118.289 5.046 RESID 9 (K): HA 4.078 4.078 4.317 -0.239 RESID 9 (K): H 7.831 7.831 8.444 -0.613 RESID 10 (K): N 121.522 121.522 119.014 2.508 RESID 10 (K): HA 3.657 3.657 4.152 -0.495 RESID 10 (K): H 8.627 8.627 7.472 1.155 RESID 11 (V): N 117.576 117.576 118.979 -1.403 RESID 11 (V): HA 3.733 3.733 3.884 -0.151 RESID 11 (V): H 7.491 7.491 7.765 -0.274 RESID 12 (A): N 123.018 123.018 121.878 1.140 RESID 12 (A): HA 4.131 4.131 4.308 -0.177 RESID 12 (A): H 7.898 7.898 7.673 0.225 RESID 13 (C): N 113.951 113.951 115.902 -1.951 RESID 13 (C): HA 4.587 4.587 4.267 0.320 RESID 13 (C): H 8.394 8.394 7.718 0.676 RESID 14 (A): N 124.346 124.346 123.636 0.710 RESID 14 (A): HA 4.027 4.027 4.074 -0.047 RESID 14 (A): H 7.549 7.549 7.761 -0.212 RESID 15 (A): HA 4.203 4.203 4.322 -0.119 RESID 16 (A): N 124.554 124.554 119.326 5.228 RESID 16 (A): HA 4.075 4.075 4.550 -0.475 RESID 16 (A): H 8.570 8.570 7.426 1.144 RESID 17 (I): N 119.462 119.462 119.535 -0.073 RESID 17 (I): HA 3.416 3.416 4.118 -0.702 RESID 17 (I): H 8.475 8.475 7.725 0.750 RESID 18 (A): N 121.295 121.295 122.336 -1.041 RESID 18 (A): HA 4.069 4.069 3.979 0.090 RESID 18 (A): H 8.288 8.288 7.557 0.731 RESID 19 (G): N 105.669 105.669 104.191 1.478 RESID 19 (G): H 8.399 8.399 8.673 -0.274 RESID 20 (A): N 127.175 127.175 123.527 3.648 RESID 20 (A): HA 4.081 4.081 4.230 -0.149 RESID 20 (A): H 7.972 7.972 7.535 0.437 RESID 21 (V): N 118.978 118.978 120.593 -1.615 RESID 21 (V): HA 3.365 3.365 4.001 -0.636 RESID 21 (V): H 8.435 8.435 7.539 0.896 RESID 22 (A): N 121.005 121.005 121.082 -0.077 RESID 22 (A): HA 4.074 4.074 4.144 -0.070 RESID 22 (A): H 7.835 7.835 7.559 0.276 RESID 23 (A): N 121.200 121.200 120.480 0.720 RESID 23 (A): HA 4.063 4.063 4.165 -0.102 RESID 23 (A): H 8.062 8.062 7.734 0.328 RESID 24 (C): N 114.529 114.529 115.707 -1.178 RESID 24 (C): HA 4.488 4.488 4.538 -0.050 RESID 24 (C): H 8.045 8.045 8.310 -0.265 RESID 25 (G): N 109.695 109.695 108.819 0.876 RESID 25 (G): H 7.916 7.916 8.155 -0.239 RESID 26 (G): N 107.481 107.481 107.726 -0.245 RESID 26 (G): H 8.056 8.056 8.001 0.055 RESID 27 (I): N 117.952 117.952 120.252 -2.300 RESID 27 (I): HA 3.745 3.745 4.550 -0.805 RESID 27 (I): H 8.342 8.342 8.256 0.086 RESID 28 (D): N 128.285 128.285 128.922 -0.637 RESID 28 (D): H 7.060 7.060 8.925 -1.865 RESID 29 (L): N 124.546 124.546 117.083 7.463 RESID 29 (L): HA 4.002 4.002 4.611 -0.609 RESID 29 (L): H 8.907 8.907 8.350 0.557 RESID 31 (C): N 117.630 117.630 113.374 4.256 RESID 31 (C): HA 4.167 4.167 4.546 -0.379 RESID 31 (C): H 7.340 7.340 8.526 -1.186 RESID 32 (V): N 124.340 124.340 122.350 1.990 RESID 32 (V): HA 3.178 3.178 3.906 -0.728 RESID 32 (V): H 8.718 8.718 7.572 1.146 RESID 33 (L): N 117.743 117.743 120.939 -3.196 RESID 33 (L): HA 3.692 3.692 4.044 -0.352 RESID 33 (L): H 8.512 8.512 8.111 0.401 RESID 34 (A): N 120.707 120.707 121.186 -0.479 RESID 34 (A): HA 4.067 4.067 4.007 0.060 RESID 34 (A): H 7.508 7.508 7.571 -0.063 RESID 35 (A): N 121.539 121.539 119.166 2.373 RESID 35 (A): HA 4.174 4.174 4.191 -0.017 RESID 35 (A): H 7.765 7.765 8.182 -0.417 RESID 36 (L): N 116.961 116.961 117.507 -0.546 RESID 36 (L): HA 4.207 4.207 4.280 -0.073 RESID 36 (L): H 8.322 8.322 7.542 0.780 RESID 37 (K): N 121.909 121.909 120.426 1.483 RESID 37 (K): HA 3.988 3.988 4.399 -0.411 RESID 37 (K): H 7.335 7.335 7.324 0.011 RESID 42 (C): HA 4.790 4.790 4.140 0.650 RESID 43 (A): HA 3.985 3.985 4.142 -0.157 RESID 45 (C): N 118.951 118.951 118.888 0.063 RESID 45 (C): HA 4.341 4.341 4.651 -0.310 RESID 45 (C): H 7.104 7.104 7.588 -0.484 RESID 46 (F): N 120.196 120.196 123.291 -3.095 RESID 46 (F): HA 4.599 4.599 4.352 0.247 RESID 46 (F): H 7.984 7.984 8.045 -0.061 RESID 47 (C): N 115.827 115.827 117.135 -1.308 RESID 47 (C): HA 4.319 4.319 4.373 -0.054 RESID 47 (C): H 8.773 8.773 8.035 0.738 RESID 48 (E): N 117.841 117.841 121.202 -3.361 RESID 48 (E): HA 3.929 3.929 4.041 -0.112 RESID 48 (E): H 7.775 7.775 7.516 0.259 RESID 49 (D): N 116.149 116.149 115.266 0.883 RESID 49 (D): HA 4.490 4.490 4.606 -0.116 RESID 49 (D): H 6.791 6.791 8.064 -1.273 RESID 50 (H): N 121.887 121.887 119.815 2.072 RESID 50 (H): HA 4.483 4.483 4.568 -0.085 RESID 50 (H): H 7.016 7.016 7.791 -0.775 RESID 51 (C): N 118.443 118.443 117.669 0.774 RESID 51 (C): HA 4.490 4.490 4.785 -0.295 RESID 51 (C): H 8.059 8.059 7.779 0.280 RESID 52 (H): N 123.835 123.835 115.480 8.355 RESID 52 (H): HA 4.581 4.581 4.656 -0.075 RESID 52 (H): H 8.294 8.294 7.243 1.051 RESID 54 (V): HA 4.013 4.013 4.086 -0.073 RESID 55 (C): N 116.926 116.926 119.254 -2.328 RESID 55 (C): HA 4.229 4.229 4.252 -0.023 RESID 55 (C): H 7.314 7.314 7.790 -0.476 RESID 56 (K): N 117.865 117.865 120.079 -2.214 RESID 56 (K): HA 4.115 4.115 4.140 -0.025 RESID 56 (K): H 6.427 6.427 7.574 -1.147 RESID 57 (D): N 122.411 122.411 118.733 3.678 RESID 57 (D): HA 4.106 4.106 4.517 -0.411 RESID 57 (D): H 8.415 8.415 7.796 0.619 RESID 58 (L): N 115.608 115.608 120.162 -4.554 RESID 58 (L): HA 4.212 4.212 4.123 0.089 RESID 58 (L): H 7.593 7.593 7.665 -0.072 RESID 59 (H): N 113.919 113.919 115.214 -1.295 RESID 59 (H): HA 4.316 4.316 4.721 -0.405 RESID 59 (H): H 7.866 7.866 8.128 -0.262 RESID 60 (L): N 116.798 116.798 115.841 0.957 RESID 60 (L): HA 4.291 4.291 4.687 -0.396 RESID 60 (L): H 7.762 7.762 8.462 -0.700 N HA C CA CB H RESID 9 (K): 5.046 -0.239 ----- ----- ----- -0.613 RESID 10 (K): 2.508 -0.495 ----- ----- ----- 1.155 RESID 11 (V): -1.403 -0.151 ----- ----- ----- -0.274 RESID 12 (A): 1.140 -0.177 ----- ----- ----- 0.225 RESID 13 (C): -1.951 0.320 ----- ----- ----- 0.676 RESID 14 (A): 0.710 -0.047 ----- ----- ----- -0.212 RESID 15 (A): ----- -0.119 ----- ----- ----- ----- RESID 16 (A): 5.228 -0.475 ----- ----- ----- 1.144 RESID 17 (I): -0.073 -0.702 ----- ----- ----- 0.750 RESID 18 (A): -1.041 0.090 ----- ----- ----- 0.731 RESID 19 (G): 1.478 ----- ----- ----- ----- -0.274 RESID 20 (A): 3.648 -0.149 ----- ----- ----- 0.437 RESID 21 (V): -1.615 -0.636 ----- ----- ----- 0.896 RESID 22 (A): -0.077 -0.070 ----- ----- ----- 0.276 RESID 23 (A): 0.720 -0.102 ----- ----- ----- 0.328 RESID 24 (C): -1.178 -0.050 ----- ----- ----- -0.265 RESID 25 (G): 0.876 ----- ----- ----- ----- -0.239 RESID 26 (G): -0.245 ----- ----- ----- ----- 0.055 RESID 27 (I): -2.300 -0.805 ----- ----- ----- 0.086 RESID 28 (D): -0.637 ----- ----- ----- ----- -1.865 RESID 29 (L): 7.463 -0.609 ----- ----- ----- 0.557 RESID 31 (C): 4.256 -0.379 ----- ----- ----- -1.186 RESID 32 (V): 1.990 -0.728 ----- ----- ----- 1.146 RESID 33 (L): -3.196 -0.352 ----- ----- ----- 0.401 RESID 34 (A): -0.479 0.060 ----- ----- ----- -0.063 RESID 35 (A): 2.373 -0.017 ----- ----- ----- -0.417 RESID 36 (L): -0.546 -0.073 ----- ----- ----- 0.780 RESID 37 (K): 1.483 -0.411 ----- ----- ----- 0.011 RESID 42 (C): ----- 0.650 ----- ----- ----- ----- RESID 43 (A): ----- -0.157 ----- ----- ----- ----- RESID 45 (C): 0.063 -0.310 ----- ----- ----- -0.484 RESID 46 (F): -3.095 0.247 ----- ----- ----- -0.061 RESID 47 (C): -1.308 -0.054 ----- ----- ----- 0.738 RESID 48 (E): -3.361 -0.112 ----- ----- ----- 0.259 RESID 49 (D): 0.883 -0.116 ----- ----- ----- -1.273 RESID 50 (H): 2.072 -0.085 ----- ----- ----- -0.775 RESID 51 (C): 0.774 -0.295 ----- ----- ----- 0.280 RESID 52 (H): 8.355 -0.075 ----- ----- ----- 1.051 RESID 54 (V): ----- -0.073 ----- ----- ----- ----- RESID 55 (C): -2.328 -0.023 ----- ----- ----- -0.476 RESID 56 (K): -2.214 -0.025 ----- ----- ----- -1.147 RESID 57 (D): 3.678 -0.411 ----- ----- ----- 0.619 RESID 58 (L): -4.554 0.089 ----- ----- ----- -0.072 RESID 59 (H): -1.295 -0.405 ----- ----- ----- -0.262 RESID 60 (L): 0.957 -0.396 ----- ----- ----- -0.700 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 42 Average Difference: -0.468 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 47 Average Difference: 0.151 +/- 0.307 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: 0.696 ppm Count: 42 Average Difference: -0.045 +/- 0.703 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 123.812 -6.270 RESID 8 (L): HA 4.121 4.121 4.277 -0.156 RESID 8 (L): H 7.735 7.735 7.749 -0.014 RESID 9 (K): N 123.335 123.335 118.584 4.751 RESID 9 (K): HA 4.078 4.078 4.342 -0.264 RESID 9 (K): H 7.831 7.831 8.434 -0.603 RESID 10 (K): N 121.522 121.522 120.634 0.888 RESID 10 (K): HA 3.657 3.657 4.078 -0.421 RESID 10 (K): H 8.627 8.627 8.310 0.317 RESID 11 (V): N 117.576 117.576 118.445 -0.869 RESID 11 (V): HA 3.733 3.733 4.182 -0.449 RESID 11 (V): H 7.491 7.491 7.671 -0.180 RESID 12 (A): N 123.018 123.018 121.739 1.279 RESID 12 (A): HA 4.131 4.131 4.025 0.106 RESID 12 (A): H 7.898 7.898 7.665 0.233 RESID 13 (C): N 113.951 113.951 110.883 3.068 RESID 13 (C): HA 4.587 4.587 4.240 0.347 RESID 13 (C): H 8.394 8.394 7.981 0.413 RESID 14 (A): N 124.346 124.346 121.301 3.045 RESID 14 (A): HA 4.027 4.027 4.330 -0.303 RESID 14 (A): H 7.549 7.549 7.741 -0.192 RESID 15 (A): HA 4.203 4.203 4.421 -0.218 RESID 16 (A): N 124.554 124.554 119.934 4.620 RESID 16 (A): HA 4.075 4.075 4.164 -0.089 RESID 16 (A): H 8.570 8.570 8.533 0.037 RESID 17 (I): N 119.462 119.462 117.574 1.888 RESID 17 (I): HA 3.416 3.416 3.776 -0.360 RESID 17 (I): H 8.475 8.475 7.491 0.984 RESID 18 (A): N 121.295 121.295 121.490 -0.195 RESID 18 (A): HA 4.069 4.069 4.046 0.023 RESID 18 (A): H 8.288 8.288 7.556 0.732 RESID 19 (G): N 105.669 105.669 104.891 0.778 RESID 19 (G): H 8.399 8.399 7.945 0.454 RESID 20 (A): N 127.175 127.175 122.763 4.412 RESID 20 (A): HA 4.081 4.081 4.270 -0.189 RESID 20 (A): H 7.972 7.972 7.140 0.832 RESID 21 (V): N 118.978 118.978 119.153 -0.175 RESID 21 (V): HA 3.365 3.365 3.908 -0.543 RESID 21 (V): H 8.435 8.435 7.248 1.187 RESID 22 (A): N 121.005 121.005 120.653 0.352 RESID 22 (A): HA 4.074 4.074 4.170 -0.096 RESID 22 (A): H 7.835 7.835 7.808 0.027 RESID 23 (A): N 121.200 121.200 120.946 0.254 RESID 23 (A): HA 4.063 4.063 4.163 -0.100 RESID 23 (A): H 8.062 8.062 7.734 0.328 RESID 24 (C): N 114.529 114.529 116.899 -2.370 RESID 24 (C): HA 4.488 4.488 4.443 0.045 RESID 24 (C): H 8.045 8.045 7.751 0.294 RESID 25 (G): N 109.695 109.695 108.723 0.972 RESID 25 (G): H 7.916 7.916 8.067 -0.151 RESID 26 (G): N 107.481 107.481 107.464 0.017 RESID 26 (G): H 8.056 8.056 8.120 -0.064 RESID 27 (I): N 117.952 117.952 120.641 -2.689 RESID 27 (I): HA 3.745 3.745 4.512 -0.767 RESID 27 (I): H 8.342 8.342 8.389 -0.047 RESID 28 (D): N 128.285 128.285 128.514 -0.229 RESID 28 (D): H 7.060 7.060 8.866 -1.806 RESID 29 (L): N 124.546 124.546 119.828 4.718 RESID 29 (L): HA 4.002 4.002 4.149 -0.147 RESID 29 (L): H 8.907 8.907 8.160 0.747 RESID 31 (C): N 117.630 117.630 115.328 2.302 RESID 31 (C): HA 4.167 4.167 4.551 -0.384 RESID 31 (C): H 7.340 7.340 8.363 -1.023 RESID 32 (V): N 124.340 124.340 122.419 1.921 RESID 32 (V): HA 3.178 3.178 3.835 -0.657 RESID 32 (V): H 8.718 8.718 7.769 0.949 RESID 33 (L): N 117.743 117.743 118.039 -0.296 RESID 33 (L): HA 3.692 3.692 3.987 -0.295 RESID 33 (L): H 8.512 8.512 8.305 0.207 RESID 34 (A): N 120.707 120.707 121.648 -0.941 RESID 34 (A): HA 4.067 4.067 4.146 -0.079 RESID 34 (A): H 7.508 7.508 7.600 -0.092 RESID 35 (A): N 121.539 121.539 119.113 2.426 RESID 35 (A): HA 4.174 4.174 4.331 -0.157 RESID 35 (A): H 7.765 7.765 7.612 0.153 RESID 36 (L): N 116.961 116.961 117.362 -0.401 RESID 36 (L): HA 4.207 4.207 4.610 -0.403 RESID 36 (L): H 8.322 8.322 7.368 0.954 RESID 37 (K): N 121.909 121.909 119.935 1.974 RESID 37 (K): HA 3.988 3.988 3.940 0.048 RESID 37 (K): H 7.335 7.335 7.752 -0.417 RESID 42 (C): HA 4.790 4.790 4.057 0.733 RESID 43 (A): HA 3.985 3.985 4.428 -0.443 RESID 45 (C): N 118.951 118.951 116.343 2.608 RESID 45 (C): HA 4.341 4.341 4.588 -0.247 RESID 45 (C): H 7.104 7.104 7.950 -0.846 RESID 46 (F): N 120.196 120.196 124.019 -3.823 RESID 46 (F): HA 4.599 4.599 4.342 0.257 RESID 46 (F): H 7.984 7.984 7.933 0.051 RESID 47 (C): N 115.827 115.827 118.056 -2.229 RESID 47 (C): HA 4.319 4.319 4.682 -0.363 RESID 47 (C): H 8.773 8.773 8.139 0.634 RESID 48 (E): N 117.841 117.841 122.128 -4.287 RESID 48 (E): HA 3.929 3.929 4.240 -0.311 RESID 48 (E): H 7.775 7.775 8.062 -0.287 RESID 49 (D): N 116.149 116.149 116.433 -0.284 RESID 49 (D): HA 4.490 4.490 4.666 -0.176 RESID 49 (D): H 6.791 6.791 8.440 -1.649 RESID 50 (H): N 121.887 121.887 119.865 2.022 RESID 50 (H): HA 4.483 4.483 4.906 -0.423 RESID 50 (H): H 7.016 7.016 8.061 -1.045 RESID 51 (C): N 118.443 118.443 119.919 -1.476 RESID 51 (C): HA 4.490 4.490 4.773 -0.283 RESID 51 (C): H 8.059 8.059 8.020 0.039 RESID 52 (H): N 123.835 123.835 115.652 8.183 RESID 52 (H): HA 4.581 4.581 4.679 -0.098 RESID 52 (H): H 8.294 8.294 8.176 0.118 RESID 54 (V): HA 4.013 4.013 3.433 0.580 RESID 55 (C): N 116.926 116.926 120.222 -3.296 RESID 55 (C): HA 4.229 4.229 4.176 0.053 RESID 55 (C): H 7.314 7.314 8.364 -1.050 RESID 56 (K): N 117.865 117.865 119.981 -2.116 RESID 56 (K): HA 4.115 4.115 3.925 0.190 RESID 56 (K): H 6.427 6.427 8.348 -1.921 RESID 57 (D): N 122.411 122.411 118.064 4.347 RESID 57 (D): HA 4.106 4.106 4.367 -0.261 RESID 57 (D): H 8.415 8.415 7.577 0.838 RESID 58 (L): N 115.608 115.608 117.121 -1.513 RESID 58 (L): HA 4.212 4.212 4.380 -0.168 RESID 58 (L): H 7.593 7.593 7.363 0.230 RESID 59 (H): N 113.919 113.919 117.272 -3.353 RESID 59 (H): HA 4.316 4.316 4.318 -0.002 RESID 59 (H): H 7.866 7.866 7.883 -0.017 RESID 60 (L): N 116.798 116.798 121.212 -4.414 RESID 60 (L): HA 4.291 4.291 4.687 -0.396 RESID 60 (L): H 7.762 7.762 8.527 -0.765 N HA C CA CB H RESID 9 (K): 4.751 -0.264 ----- ----- ----- -0.603 RESID 10 (K): 0.888 -0.421 ----- ----- ----- 0.317 RESID 11 (V): -0.869 -0.449 ----- ----- ----- -0.180 RESID 12 (A): 1.279 0.106 ----- ----- ----- 0.233 RESID 13 (C): 3.068 0.347 ----- ----- ----- 0.413 RESID 14 (A): 3.045 -0.303 ----- ----- ----- -0.192 RESID 15 (A): ----- -0.218 ----- ----- ----- ----- RESID 16 (A): 4.620 -0.089 ----- ----- ----- 0.037 RESID 17 (I): 1.888 -0.360 ----- ----- ----- 0.984 RESID 18 (A): -0.195 0.023 ----- ----- ----- 0.732 RESID 19 (G): 0.778 ----- ----- ----- ----- 0.454 RESID 20 (A): 4.412 -0.189 ----- ----- ----- 0.832 RESID 21 (V): -0.175 -0.543 ----- ----- ----- 1.187 RESID 22 (A): 0.352 -0.096 ----- ----- ----- 0.027 RESID 23 (A): 0.254 -0.100 ----- ----- ----- 0.328 RESID 24 (C): -2.370 0.045 ----- ----- ----- 0.294 RESID 25 (G): 0.972 ----- ----- ----- ----- -0.151 RESID 26 (G): 0.017 ----- ----- ----- ----- -0.064 RESID 27 (I): -2.689 -0.767 ----- ----- ----- -0.047 RESID 28 (D): -0.229 ----- ----- ----- ----- -1.806 RESID 29 (L): 4.718 -0.147 ----- ----- ----- 0.747 RESID 31 (C): 2.302 -0.384 ----- ----- ----- -1.023 RESID 32 (V): 1.921 -0.657 ----- ----- ----- 0.949 RESID 33 (L): -0.296 -0.295 ----- ----- ----- 0.207 RESID 34 (A): -0.941 -0.079 ----- ----- ----- -0.092 RESID 35 (A): 2.426 -0.157 ----- ----- ----- 0.153 RESID 36 (L): -0.401 -0.403 ----- ----- ----- 0.954 RESID 37 (K): 1.974 0.048 ----- ----- ----- -0.417 RESID 42 (C): ----- 0.733 ----- ----- ----- ----- RESID 43 (A): ----- -0.443 ----- ----- ----- ----- RESID 45 (C): 2.608 -0.247 ----- ----- ----- -0.846 RESID 46 (F): -3.823 0.257 ----- ----- ----- 0.051 RESID 47 (C): -2.229 -0.363 ----- ----- ----- 0.634 RESID 48 (E): -4.287 -0.311 ----- ----- ----- -0.287 RESID 49 (D): -0.284 -0.176 ----- ----- ----- -1.649 RESID 50 (H): 2.022 -0.423 ----- ----- ----- -1.045 RESID 51 (C): -1.476 -0.283 ----- ----- ----- 0.039 RESID 52 (H): 8.183 -0.098 ----- ----- ----- 0.118 RESID 54 (V): ----- 0.580 ----- ----- ----- ----- RESID 55 (C): -3.296 0.053 ----- ----- ----- -1.050 RESID 56 (K): -2.116 0.190 ----- ----- ----- -1.921 RESID 57 (D): 4.347 -0.261 ----- ----- ----- 0.838 RESID 58 (L): -1.513 -0.168 ----- ----- ----- 0.230 RESID 59 (H): -3.353 -0.002 ----- ----- ----- -0.017 RESID 60 (L): -4.414 -0.396 ----- ----- ----- -0.765 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 42 Average Difference: -0.371 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 47 Average Difference: 0.128 +/- 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: 0.738 ppm Count: 42 Average Difference: 0.034 +/- 0.746 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (L): N 117.542 117.542 117.832 -0.290 RESID 8 (L): HA 4.121 4.121 4.095 0.026 RESID 8 (L): H 7.735 7.735 7.857 -0.122 RESID 9 (K): N 123.335 123.335 114.060 9.275 RESID 9 (K): HA 4.078 4.078 4.467 -0.389 RESID 9 (K): H 7.831 7.831 7.893 -0.062 RESID 10 (K): N 121.522 121.522 120.002 1.520 RESID 10 (K): HA 3.657 3.657 4.410 -0.753 RESID 10 (K): H 8.627 8.627 7.837 0.790 RESID 11 (V): N 117.576 117.576 118.837 -1.261 RESID 11 (V): HA 3.733 3.733 4.247 -0.514 RESID 11 (V): H 7.491 7.491 7.768 -0.277 RESID 12 (A): N 123.018 123.018 124.699 -1.681 RESID 12 (A): HA 4.131 4.131 4.070 0.061 RESID 12 (A): H 7.898 7.898 8.405 -0.507 RESID 13 (C): N 113.951 113.951 113.973 -0.022 RESID 13 (C): HA 4.587 4.587 4.373 0.214 RESID 13 (C): H 8.394 8.394 8.339 0.055 RESID 14 (A): N 124.346 124.346 121.478 2.868 RESID 14 (A): HA 4.027 4.027 4.466 -0.439 RESID 14 (A): H 7.549 7.549 7.901 -0.352 RESID 15 (A): HA 4.203 4.203 4.344 -0.141 RESID 16 (A): N 124.554 124.554 118.550 6.004 RESID 16 (A): HA 4.075 4.075 4.386 -0.311 RESID 16 (A): H 8.570 8.570 7.627 0.943 RESID 17 (I): N 119.462 119.462 117.763 1.699 RESID 17 (I): HA 3.416 3.416 4.008 -0.592 RESID 17 (I): H 8.475 8.475 7.537 0.938 RESID 18 (A): N 121.295 121.295 123.190 -1.895 RESID 18 (A): HA 4.069 4.069 4.125 -0.056 RESID 18 (A): H 8.288 8.288 7.825 0.463 RESID 19 (G): N 105.669 105.669 103.329 2.340 RESID 19 (G): H 8.399 8.399 8.511 -0.112 RESID 20 (A): N 127.175 127.175 122.597 4.578 RESID 20 (A): HA 4.081 4.081 4.677 -0.596 RESID 20 (A): H 7.972 7.972 7.582 0.390 RESID 21 (V): N 118.978 118.978 121.615 -2.637 RESID 21 (V): HA 3.365 3.365 3.606 -0.241 RESID 21 (V): H 8.435 8.435 7.338 1.097 RESID 22 (A): N 121.005 121.005 119.566 1.439 RESID 22 (A): HA 4.074 4.074 4.178 -0.104 RESID 22 (A): H 7.835 7.835 8.610 -0.775 RESID 23 (A): N 121.200 121.200 120.226 0.974 RESID 23 (A): HA 4.063 4.063 4.319 -0.256 RESID 23 (A): H 8.062 8.062 7.593 0.469 RESID 24 (C): N 114.529 114.529 116.907 -2.378 RESID 24 (C): HA 4.488 4.488 4.731 -0.243 RESID 24 (C): H 8.045 8.045 7.701 0.344 RESID 25 (G): N 109.695 109.695 111.473 -1.778 RESID 25 (G): H 7.916 7.916 8.622 -0.706 RESID 26 (G): N 107.481 107.481 107.844 -0.363 RESID 26 (G): H 8.056 8.056 7.743 0.313 RESID 27 (I): N 117.952 117.952 116.500 1.452 RESID 27 (I): HA 3.745 3.745 4.112 -0.367 RESID 27 (I): H 8.342 8.342 8.105 0.237 RESID 28 (D): N 128.285 128.285 126.948 1.337 RESID 28 (D): H 7.060 7.060 8.285 -1.225 RESID 29 (L): N 124.546 124.546 116.615 7.931 RESID 29 (L): HA 4.002 4.002 4.520 -0.518 RESID 29 (L): H 8.907 8.907 8.407 0.500 RESID 31 (C): N 117.630 117.630 112.370 5.260 RESID 31 (C): HA 4.167 4.167 4.634 -0.467 RESID 31 (C): H 7.340 7.340 7.913 -0.573 RESID 32 (V): N 124.340 124.340 122.731 1.609 RESID 32 (V): HA 3.178 3.178 3.850 -0.672 RESID 32 (V): H 8.718 8.718 7.726 0.992 RESID 33 (L): N 117.743 117.743 120.700 -2.957 RESID 33 (L): HA 3.692 3.692 3.995 -0.303 RESID 33 (L): H 8.512 8.512 7.905 0.607 RESID 34 (A): N 120.707 120.707 120.092 0.615 RESID 34 (A): HA 4.067 4.067 4.198 -0.131 RESID 34 (A): H 7.508 7.508 7.531 -0.023 RESID 35 (A): N 121.539 121.539 118.741 2.798 RESID 35 (A): HA 4.174 4.174 4.460 -0.286 RESID 35 (A): H 7.765 7.765 7.609 0.156 RESID 36 (L): N 116.961 116.961 121.545 -4.584 RESID 36 (L): HA 4.207 4.207 4.568 -0.361 RESID 36 (L): H 8.322 8.322 7.496 0.826 RESID 37 (K): N 121.909 121.909 121.914 -0.005 RESID 37 (K): HA 3.988 3.988 4.291 -0.303 RESID 37 (K): H 7.335 7.335 7.719 -0.384 RESID 42 (C): HA 4.790 4.790 4.613 0.177 RESID 43 (A): HA 3.985 3.985 4.800 -0.815 RESID 45 (C): N 118.951 118.951 116.582 2.369 RESID 45 (C): HA 4.341 4.341 4.567 -0.226 RESID 45 (C): H 7.104 7.104 8.427 -1.323 RESID 46 (F): N 120.196 120.196 123.164 -2.968 RESID 46 (F): HA 4.599 4.599 4.608 -0.009 RESID 46 (F): H 7.984 7.984 7.632 0.352 RESID 47 (C): N 115.827 115.827 118.961 -3.134 RESID 47 (C): HA 4.319 4.319 4.468 -0.149 RESID 47 (C): H 8.773 8.773 8.302 0.471 RESID 48 (E): N 117.841 117.841 122.357 -4.516 RESID 48 (E): HA 3.929 3.929 4.220 -0.291 RESID 48 (E): H 7.775 7.775 7.825 -0.050 RESID 49 (D): N 116.149 116.149 116.185 -0.036 RESID 49 (D): HA 4.490 4.490 4.525 -0.035 RESID 49 (D): H 6.791 6.791 8.292 -1.501 RESID 50 (H): N 121.887 121.887 119.081 2.806 RESID 50 (H): HA 4.483 4.483 4.905 -0.422 RESID 50 (H): H 7.016 7.016 8.015 -0.999 RESID 51 (C): N 118.443 118.443 119.042 -0.599 RESID 51 (C): HA 4.490 4.490 4.811 -0.321 RESID 51 (C): H 8.059 8.059 7.807 0.252 RESID 52 (H): N 123.835 123.835 120.949 2.886 RESID 52 (H): HA 4.581 4.581 4.565 0.016 RESID 52 (H): H 8.294 8.294 8.489 -0.195 RESID 54 (V): HA 4.013 4.013 3.476 0.537 RESID 55 (C): N 116.926 116.926 121.254 -4.328 RESID 55 (C): HA 4.229 4.229 4.152 0.077 RESID 55 (C): H 7.314 7.314 8.285 -0.971 RESID 56 (K): N 117.865 117.865 118.743 -0.878 RESID 56 (K): HA 4.115 4.115 4.204 -0.089 RESID 56 (K): H 6.427 6.427 7.807 -1.380 RESID 57 (D): N 122.411 122.411 120.096 2.315 RESID 57 (D): HA 4.106 4.106 4.478 -0.372 RESID 57 (D): H 8.415 8.415 7.596 0.819 RESID 58 (L): N 115.608 115.608 118.115 -2.507 RESID 58 (L): HA 4.212 4.212 4.376 -0.164 RESID 58 (L): H 7.593 7.593 7.507 0.086 RESID 59 (H): N 113.919 113.919 117.166 -3.247 RESID 59 (H): HA 4.316 4.316 4.279 0.037 RESID 59 (H): H 7.866 7.866 7.910 -0.044 RESID 60 (L): N 116.798 116.798 116.695 0.103 RESID 60 (L): HA 4.291 4.291 4.834 -0.543 RESID 60 (L): H 7.762 7.762 8.108 -0.346 N HA C CA CB H RESID 9 (K): 9.275 -0.389 ----- ----- ----- -0.062 RESID 10 (K): 1.520 -0.753 ----- ----- ----- 0.790 RESID 11 (V): -1.261 -0.514 ----- ----- ----- -0.277 RESID 12 (A): -1.681 0.061 ----- ----- ----- -0.507 RESID 13 (C): -0.022 0.214 ----- ----- ----- 0.055 RESID 14 (A): 2.868 -0.439 ----- ----- ----- -0.352 RESID 15 (A): ----- -0.141 ----- ----- ----- ----- RESID 16 (A): 6.004 -0.311 ----- ----- ----- 0.943 RESID 17 (I): 1.699 -0.592 ----- ----- ----- 0.938 RESID 18 (A): -1.895 -0.056 ----- ----- ----- 0.463 RESID 19 (G): 2.340 ----- ----- ----- ----- -0.112 RESID 20 (A): 4.578 -0.596 ----- ----- ----- 0.390 RESID 21 (V): -2.637 -0.241 ----- ----- ----- 1.097 RESID 22 (A): 1.439 -0.104 ----- ----- ----- -0.775 RESID 23 (A): 0.974 -0.256 ----- ----- ----- 0.469 RESID 24 (C): -2.378 -0.243 ----- ----- ----- 0.344 RESID 25 (G): -1.778 ----- ----- ----- ----- -0.706 RESID 26 (G): -0.363 ----- ----- ----- ----- 0.313 RESID 27 (I): 1.452 -0.367 ----- ----- ----- 0.237 RESID 28 (D): 1.337 ----- ----- ----- ----- -1.225 RESID 29 (L): 7.931 -0.518 ----- ----- ----- 0.500 RESID 31 (C): 5.260 -0.467 ----- ----- ----- -0.573 RESID 32 (V): 1.609 -0.672 ----- ----- ----- 0.992 RESID 33 (L): -2.957 -0.303 ----- ----- ----- 0.607 RESID 34 (A): 0.615 -0.131 ----- ----- ----- -0.023 RESID 35 (A): 2.798 -0.286 ----- ----- ----- 0.156 RESID 36 (L): -4.584 -0.361 ----- ----- ----- 0.826 RESID 37 (K): -0.005 -0.303 ----- ----- ----- -0.384 RESID 42 (C): ----- 0.177 ----- ----- ----- ----- RESID 43 (A): ----- -0.815 ----- ----- ----- ----- RESID 45 (C): 2.369 -0.226 ----- ----- ----- -1.323 RESID 46 (F): -2.968 -0.009 ----- ----- ----- 0.352 RESID 47 (C): -3.134 -0.149 ----- ----- ----- 0.471 RESID 48 (E): -4.516 -0.291 ----- ----- ----- -0.050 RESID 49 (D): -0.036 -0.035 ----- ----- ----- -1.501 RESID 50 (H): 2.806 -0.422 ----- ----- ----- -0.999 RESID 51 (C): -0.599 -0.321 ----- ----- ----- 0.252 RESID 52 (H): 2.886 0.016 ----- ----- ----- -0.195 RESID 54 (V): ----- 0.537 ----- ----- ----- ----- RESID 55 (C): -4.328 0.077 ----- ----- ----- -0.971 RESID 56 (K): -0.878 -0.089 ----- ----- ----- -1.380 RESID 57 (D): 2.315 -0.372 ----- ----- ----- 0.819 RESID 58 (L): -2.507 -0.164 ----- ----- ----- 0.086 RESID 59 (H): -3.247 0.037 ----- ----- ----- -0.044 RESID 60 (L): 0.103 -0.543 ----- ----- ----- -0.346 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 42 Average Difference: -0.479 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 47 Average Difference: 0.218 +/- 0.293 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: 0.680 ppm Count: 42 Average Difference: 0.020 +/- 0.688 ppm