For BMRB entry 18445: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.690 -0.893 RESID 4 (F): CA 61.056 61.056 58.694 2.362 RESID 4 (F): CB 39.377 39.377 40.603 -1.226 RESID 4 (F): H 8.185 8.185 8.657 -0.472 RESID 5 (E): HA 3.762 3.762 4.343 -0.581 RESID 5 (E): CA 58.630 58.630 58.626 0.004 RESID 5 (E): CB 28.448 28.448 29.441 -0.993 RESID 5 (E): H 7.851 7.851 8.806 -0.955 RESID 6 (K): HA 3.870 3.870 4.051 -0.181 RESID 6 (K): CA 58.668 58.668 59.382 -0.714 RESID 6 (K): CB 31.571 31.571 31.843 -0.272 RESID 6 (K): H 7.857 7.857 8.261 -0.404 RESID 7 (Q): HA 3.859 3.859 4.039 -0.180 RESID 7 (Q): CA 57.900 57.900 58.295 -0.395 RESID 7 (Q): CB 27.345 27.345 28.264 -0.919 RESID 7 (Q): H 8.147 8.147 8.321 -0.174 RESID 8 (K): HA 3.451 3.451 4.505 -1.054 RESID 8 (K): CA 59.742 59.742 58.757 0.985 RESID 8 (K): CB 31.094 31.094 32.530 -1.436 RESID 8 (K): H 8.088 8.088 7.321 0.767 RESID 9 (E): HA 3.885 3.885 4.167 -0.282 RESID 9 (E): CA 58.412 58.412 59.180 -0.768 RESID 9 (E): CB 28.592 28.592 29.591 -0.999 RESID 9 (E): H 8.082 8.082 8.306 -0.224 RESID 10 (Q): HA 3.936 3.936 4.252 -0.316 RESID 10 (Q): CA 58.261 58.261 57.074 1.187 RESID 10 (Q): CB 27.478 27.478 28.782 -1.304 RESID 10 (Q): H 8.115 8.115 7.826 0.289 RESID 11 (G): CA 47.285 47.285 45.034 2.251 RESID 11 (G): H 8.306 8.306 7.963 0.343 RESID 12 (N): HA 4.344 4.344 4.895 -0.551 RESID 12 (N): CA 54.928 54.928 55.684 -0.755 RESID 12 (N): CB 36.428 36.428 38.755 -2.326 RESID 12 (N): H 8.516 8.516 8.085 0.431 RESID 13 (S): HA 4.071 4.071 4.355 -0.284 RESID 13 (S): CA 61.067 61.067 60.404 0.663 RESID 13 (S): CB 62.038 62.038 63.459 -1.421 RESID 13 (S): H 8.292 8.292 8.201 0.091 RESID 14 (L): HA 3.789 3.789 4.049 -0.260 RESID 14 (L): CA 57.578 57.578 57.184 0.394 RESID 14 (L): CB 40.268 40.268 41.743 -1.475 RESID 14 (L): H 7.906 7.906 7.643 0.263 RESID 15 (F): HA 3.452 3.452 4.402 -0.950 RESID 15 (F): CA 61.929 61.929 60.084 1.845 RESID 15 (F): CB 39.374 39.374 39.376 -0.002 RESID 15 (F): H 8.761 8.761 8.180 0.581 RESID 16 (K): HA 3.830 3.830 4.149 -0.319 RESID 16 (K): CA 58.832 58.832 56.513 2.319 RESID 16 (K): CB 31.824 31.824 32.721 -0.897 RESID 16 (K): H 8.283 8.283 7.881 0.402 RESID 17 (Q): HA 4.016 4.016 4.228 -0.212 RESID 17 (Q): CA 55.409 55.409 56.833 -1.424 RESID 17 (Q): CB 29.972 29.972 29.261 0.711 RESID 17 (Q): H 7.205 7.205 7.811 -0.606 RESID 18 (G): CA 43.590 43.590 44.816 -1.226 RESID 18 (G): H 7.432 7.432 7.984 -0.552 RESID 19 (L): HA 4.140 4.140 4.567 -0.427 RESID 19 (L): CA 51.818 51.818 53.141 -1.323 RESID 19 (L): CB 38.032 38.032 40.993 -2.961 RESID 19 (L): H 7.400 7.400 7.171 0.229 RESID 20 (Y): HA 3.874 3.874 4.256 -0.382 RESID 20 (Y): CA 60.991 60.991 60.602 0.389 RESID 20 (Y): CB 37.343 37.343 37.566 -0.224 RESID 20 (Y): H 6.471 6.471 7.571 -1.100 RESID 21 (R): HA 3.649 3.649 4.008 -0.359 RESID 21 (R): CA 58.639 58.639 58.493 0.146 RESID 21 (R): CB 27.920 27.920 29.244 -1.324 RESID 21 (R): H 8.824 8.824 8.452 0.372 RESID 22 (E): HA 3.723 3.723 4.165 -0.442 RESID 22 (E): CA 59.653 59.653 58.653 1.000 RESID 22 (E): CB 27.626 27.626 29.368 -1.742 RESID 22 (E): H 9.162 9.162 8.352 0.810 RESID 23 (A): HA 3.502 3.502 3.982 -0.480 RESID 23 (A): CA 55.223 55.223 54.502 0.721 RESID 23 (A): CB 16.661 16.661 18.390 -1.729 RESID 23 (A): H 8.175 8.175 7.623 0.552 RESID 24 (V): HA 3.131 3.131 3.724 -0.593 RESID 24 (V): CA 67.992 67.992 66.349 1.643 RESID 24 (V): CB 30.527 30.527 31.977 -1.450 RESID 24 (V): H 8.104 8.104 7.717 0.387 RESID 25 (H): HA 4.250 4.250 4.409 -0.159 RESID 25 (H): CA 59.103 59.103 58.512 0.591 RESID 25 (H): CB 29.241 29.241 28.843 0.398 RESID 25 (H): H 7.151 7.151 8.279 -1.128 RESID 26 (C): HA 3.869 3.869 4.423 -0.554 RESID 26 (C): CA 62.417 62.417 58.852 3.565 RESID 26 (C): CB 25.995 25.995 29.375 -3.380 RESID 26 (C): H 7.127 7.127 7.211 -0.084 RESID 27 (Y): HA 4.278 4.278 4.549 -0.271 RESID 27 (Y): CA 57.449 57.449 56.913 0.536 RESID 27 (Y): CB 35.722 35.722 38.705 -2.983 RESID 27 (Y): H 8.349 8.349 7.524 0.825 RESID 28 (D): HA 4.281 4.281 4.292 -0.011 RESID 28 (D): CA 57.195 57.195 56.390 0.805 RESID 28 (D): CB 39.993 39.993 40.860 -0.867 RESID 28 (D): H 9.039 9.039 7.674 1.365 RESID 29 (Q): HA 3.828 3.828 4.075 -0.247 RESID 29 (Q): CA 57.354 57.354 58.086 -0.732 RESID 29 (Q): CB 27.411 27.411 27.619 -0.208 RESID 29 (Q): H 7.158 7.158 8.384 -1.226 RESID 30 (L): HA 3.793 3.793 3.890 -0.097 RESID 30 (L): CA 56.887 56.887 55.787 1.100 RESID 30 (L): CB 39.013 39.013 40.528 -1.515 RESID 30 (L): H 7.275 7.275 7.192 0.083 RESID 31 (I): HA 3.123 3.123 3.769 -0.646 RESID 31 (I): CA 64.236 64.236 63.917 0.319 RESID 31 (I): CB 37.988 37.988 37.662 0.326 RESID 31 (I): H 7.116 7.116 7.218 -0.102 RESID 32 (T): HA 3.595 3.595 4.343 -0.748 RESID 32 (T): CA 65.195 65.195 63.674 1.521 RESID 32 (T): CB 68.221 68.221 69.642 -1.421 RESID 32 (T): H 7.612 7.612 7.445 0.167 RESID 33 (A): HA 4.014 4.014 4.301 -0.287 RESID 33 (A): CA 54.048 54.048 53.673 0.375 RESID 33 (A): CB 19.326 19.326 20.083 -0.757 RESID 33 (A): H 7.474 7.474 7.766 -0.292 RESID 34 (Q): HA 4.608 4.608 4.504 0.104 RESID 34 (Q): CB 29.500 29.500 28.151 1.349 RESID 34 (Q): H 7.800 7.800 7.974 -0.174 RESID 35 (P): HA 4.579 4.579 4.240 0.339 RESID 35 (P): CA 63.794 63.794 64.119 -0.325 RESID 35 (P): CB 31.466 31.466 31.926 -0.460 RESID 36 (Q): HA 3.074 3.074 3.250 -0.176 RESID 36 (Q): CA 53.509 53.509 56.116 -2.607 RESID 36 (Q): CB 26.480 26.480 27.109 -0.629 RESID 36 (Q): H 8.157 8.157 8.344 -0.187 RESID 37 (N): HA 4.894 4.894 4.999 -0.105 RESID 37 (N): CA 48.566 48.566 50.691 -2.125 RESID 37 (N): CB 39.206 39.206 41.058 -1.852 RESID 37 (N): H 7.607 7.607 7.057 0.550 RESID 38 (P): HA 4.365 4.365 4.648 -0.283 RESID 38 (P): CA 63.962 63.962 64.712 -0.750 RESID 38 (P): CB 32.142 32.142 32.130 0.012 RESID 39 (V): HA 3.408 3.408 3.909 -0.501 RESID 39 (V): CA 65.809 65.809 64.423 1.386 RESID 39 (V): CB 31.405 31.405 31.039 0.366 RESID 39 (V): H 8.046 8.046 8.170 -0.124 RESID 40 (G): CA 48.097 48.097 46.538 1.559 RESID 40 (G): H 7.179 7.179 7.915 -0.736 RESID 41 (Y): HA 3.681 3.681 4.813 -1.132 RESID 41 (Y): CA 60.760 60.760 55.887 4.873 RESID 41 (Y): CB 37.261 37.261 38.029 -0.768 RESID 41 (Y): H 6.239 6.239 7.795 -1.556 RESID 42 (S): HA 3.677 3.677 4.566 -0.889 RESID 42 (S): CA 60.490 60.490 57.966 2.524 RESID 42 (S): CB 63.130 63.130 63.663 -0.533 RESID 42 (S): H 7.655 7.655 7.670 -0.015 RESID 43 (N): HA 3.737 3.737 4.417 -0.680 RESID 43 (N): CA 54.810 54.810 53.709 1.101 RESID 43 (N): CB 33.790 33.790 38.782 -4.992 RESID 43 (N): H 7.880 7.880 8.038 -0.158 RESID 44 (K): HA 3.680 3.680 4.198 -0.518 RESID 44 (K): CA 60.631 60.631 59.591 1.040 RESID 44 (K): CB 32.881 32.881 32.628 0.253 RESID 44 (K): H 7.899 7.899 7.883 0.016 RESID 45 (A): HA 3.671 3.671 4.209 -0.538 RESID 45 (A): CA 55.492 55.492 53.942 1.550 RESID 45 (A): CB 18.800 18.800 18.275 0.525 RESID 45 (A): H 8.355 8.355 8.475 -0.120 RESID 46 (M): HA 3.982 3.982 4.614 -0.632 RESID 46 (M): CA 57.400 57.400 54.241 3.159 RESID 46 (M): CB 32.464 32.464 33.213 -0.749 RESID 46 (M): H 7.288 7.288 7.200 0.088 RESID 47 (A): HA 4.009 4.009 4.375 -0.366 RESID 47 (A): CA 55.099 55.099 53.762 1.337 RESID 47 (A): CB 18.343 18.343 20.314 -1.971 RESID 47 (A): H 7.511 7.511 7.498 0.013 RESID 48 (L): HA 3.731 3.731 3.913 -0.182 RESID 48 (L): CA 57.358 57.358 58.271 -0.913 RESID 48 (L): CB 40.440 40.440 41.969 -1.529 RESID 48 (L): H 8.337 8.337 8.016 0.321 RESID 49 (I): HA 3.084 3.084 2.879 0.205 RESID 49 (I): CA 65.816 65.816 64.008 1.808 RESID 49 (I): CB 37.182 37.182 37.087 0.095 RESID 49 (I): H 8.210 8.210 7.814 0.396 RESID 50 (K): HA 3.649 3.649 3.903 -0.254 RESID 50 (K): CA 56.053 56.053 58.127 -2.074 RESID 50 (K): CB 28.625 28.625 31.651 -3.026 RESID 50 (K): H 7.042 7.042 7.113 -0.071 RESID 51 (L): HA 4.015 4.015 4.453 -0.438 RESID 51 (L): CA 54.387 54.387 55.270 -0.882 RESID 51 (L): CB 43.192 43.192 42.518 0.674 RESID 51 (L): H 6.940 6.940 7.416 -0.476 RESID 52 (G): CA 44.130 44.130 44.798 -0.668 RESID 52 (G): H 7.478 7.478 7.461 0.017 RESID 53 (E): HA 4.282 4.282 4.379 -0.097 RESID 53 (E): CA 53.077 53.077 54.600 -1.523 RESID 53 (E): CB 26.912 26.912 27.903 -0.991 RESID 53 (E): H 7.574 7.574 8.187 -0.613 RESID 54 (Y): HA 3.784 3.784 4.109 -0.325 RESID 54 (Y): CA 60.966 60.966 62.020 -1.054 RESID 54 (Y): CB 37.351 37.351 38.039 -0.688 RESID 54 (Y): H 6.775 6.775 8.245 -1.470 RESID 55 (T): HA 3.736 3.736 4.002 -0.266 RESID 55 (T): CA 66.526 66.526 66.513 0.013 RESID 55 (T): CB 67.280 67.280 68.356 -1.076 RESID 55 (T): H 8.439 8.439 8.545 -0.106 RESID 56 (Q): HA 3.994 3.994 4.353 -0.359 RESID 56 (Q): CA 58.469 58.469 57.524 0.945 RESID 56 (Q): CB 28.614 28.614 28.261 0.353 RESID 56 (Q): H 8.211 8.211 7.806 0.405 RESID 57 (A): HA 3.676 3.676 4.131 -0.455 RESID 57 (A): CA 54.841 54.841 54.880 -0.039 RESID 57 (A): CB 18.034 18.034 18.894 -0.860 RESID 57 (A): H 8.172 8.172 7.457 0.715 RESID 58 (I): HA 3.193 3.193 3.658 -0.465 RESID 58 (I): CA 66.031 66.031 65.139 0.892 RESID 58 (I): CB 38.064 38.064 37.920 0.144 RESID 58 (I): H 8.283 8.283 7.886 0.397 RESID 59 (Q): HA 3.726 3.726 4.144 -0.418 RESID 59 (Q): CA 58.242 58.242 58.123 0.119 RESID 59 (Q): CB 27.488 27.488 28.648 -1.160 RESID 59 (Q): H 7.157 7.157 8.054 -0.897 RESID 60 (M): HA 4.466 4.466 4.713 -0.247 RESID 60 (M): CA 56.520 56.520 56.368 0.152 RESID 60 (M): CB 34.633 34.633 34.331 0.302 RESID 60 (M): H 8.088 8.088 7.770 0.318 RESID 61 (C): HA 3.921 3.921 4.211 -0.290 RESID 61 (C): CA 63.386 63.386 63.488 -0.102 RESID 61 (C): CB 27.292 27.292 27.456 -0.164 RESID 61 (C): H 8.384 8.384 8.492 -0.108 RESID 62 (Q): HA 3.717 3.717 4.070 -0.353 RESID 62 (Q): CA 58.400 58.400 57.452 0.948 RESID 62 (Q): CB 27.400 27.400 28.030 -0.631 RESID 62 (Q): H 8.274 8.274 7.972 0.302 RESID 63 (Q): HA 3.517 3.517 4.247 -0.730 RESID 63 (Q): CA 58.183 58.183 55.032 3.151 RESID 63 (Q): CB 27.937 27.937 29.485 -1.548 RESID 63 (Q): H 7.749 7.749 7.482 0.267 RESID 64 (G): CA 47.401 47.401 44.810 2.591 RESID 64 (G): H 8.029 8.029 7.260 0.769 RESID 65 (L): HA 3.910 3.910 3.972 -0.062 RESID 65 (L): CA 56.300 56.300 56.039 0.261 RESID 65 (L): CB 41.395 41.395 41.671 -0.276 RESID 65 (L): H 7.908 7.908 7.476 0.432 RESID 66 (R): HA 3.649 3.649 3.863 -0.214 RESID 66 (R): CA 57.624 57.624 56.911 0.713 RESID 66 (R): CB 28.748 28.748 29.407 -0.659 RESID 66 (R): H 6.974 6.974 7.670 -0.696 RESID 67 (Y): HA 4.709 4.709 4.694 0.015 RESID 67 (Y): CB 38.621 38.621 39.489 -0.868 RESID 67 (Y): H 7.069 7.069 7.541 -0.472 RESID 68 (T): HA 4.370 4.370 4.646 -0.276 RESID 68 (T): CA 59.524 59.524 61.129 -1.605 RESID 68 (T): CB 69.067 69.067 69.587 -0.520 RESID 68 (T): H 7.041 7.041 7.394 -0.353 RESID 69 (S): HA 4.317 4.317 4.365 -0.048 RESID 69 (S): CA 58.836 58.836 59.609 -0.773 RESID 69 (S): CB 63.332 63.332 62.725 0.607 RESID 70 (T): HA 4.321 4.321 4.428 -0.107 RESID 70 (T): CA 60.639 60.639 60.651 -0.013 RESID 70 (T): CB 69.491 69.491 70.414 -0.923 RESID 70 (T): H 7.816 7.816 7.250 0.566 RESID 71 (A): HA 3.999 3.999 4.176 -0.177 RESID 71 (A): CA 53.708 53.708 54.310 -0.602 RESID 71 (A): CB 18.000 18.000 18.614 -0.614 RESID 71 (A): H 8.433 8.433 8.779 -0.346 RESID 72 (E): HA 3.968 3.968 3.912 0.056 RESID 72 (E): CA 57.354 57.354 57.838 -0.484 RESID 72 (E): CB 28.943 28.943 29.299 -0.356 RESID 72 (E): H 8.197 8.197 7.827 0.370 RESID 73 (H): HA 4.850 4.850 4.875 -0.025 RESID 73 (H): CA 55.123 55.123 54.518 0.605 RESID 73 (H): CB 30.987 30.987 29.823 1.164 RESID 73 (H): H 7.525 7.525 7.694 -0.169 RESID 74 (V): HA 3.510 3.510 3.711 -0.201 RESID 74 (V): CA 66.156 66.156 65.450 0.706 RESID 74 (V): CB 31.186 31.186 32.081 -0.895 RESID 74 (V): H 7.204 7.204 7.388 -0.184 RESID 75 (A): HA 4.101 4.101 4.175 -0.074 RESID 75 (A): CA 54.500 54.500 54.295 0.205 RESID 75 (A): CB 17.282 17.282 18.698 -1.416 RESID 75 (A): H 8.494 8.494 8.157 0.337 RESID 76 (I): HA 3.864 3.864 3.767 0.097 RESID 76 (I): CA 62.100 62.100 63.994 -1.894 RESID 76 (I): CB 37.072 37.072 37.401 -0.329 RESID 76 (I): H 7.972 7.972 7.889 0.083 RESID 77 (R): HA 3.734 3.734 4.065 -0.331 RESID 77 (R): CA 59.732 59.732 58.716 1.016 RESID 77 (R): CB 29.800 29.800 30.383 -0.583 RESID 77 (R): H 8.540 8.540 8.587 -0.047 RESID 78 (S): HA 4.096 4.096 4.623 -0.527 RESID 78 (S): CA 61.213 61.213 58.981 2.232 RESID 78 (S): CB 62.023 62.023 65.228 -3.205 RESID 78 (S): H 7.689 7.689 8.132 -0.443 RESID 79 (K): HA 3.998 3.998 4.297 -0.299 RESID 79 (K): CA 58.682 58.682 58.063 0.619 RESID 79 (K): CB 31.678 31.678 32.202 -0.524 RESID 79 (K): H 7.328 7.328 7.879 -0.551 RESID 80 (L): HA 3.699 3.699 4.219 -0.520 RESID 80 (L): CA 58.230 58.230 57.626 0.604 RESID 80 (L): CB 42.289 42.289 41.569 0.720 RESID 80 (L): H 8.470 8.470 7.728 0.742 RESID 81 (Q): HA 3.699 3.699 4.030 -0.331 RESID 81 (Q): CA 58.309 58.309 58.657 -0.348 RESID 81 (Q): CB 27.518 27.518 28.208 -0.690 RESID 81 (Q): H 8.381 8.381 8.190 0.191 RESID 82 (Y): HA 4.130 4.130 4.266 -0.136 RESID 82 (Y): CA 60.304 60.304 61.487 -1.183 RESID 82 (Y): CB 37.712 37.712 38.457 -0.745 RESID 82 (Y): H 7.824 7.824 8.216 -0.392 RESID 83 (R): HA 3.709 3.709 4.091 -0.382 RESID 83 (R): CA 59.682 59.682 57.132 2.550 RESID 83 (R): CB 29.429 29.429 30.006 -0.577 RESID 83 (R): H 8.180 8.180 7.914 0.266 RESID 84 (L): HA 3.715 3.715 4.051 -0.336 RESID 84 (L): CA 58.135 58.135 57.997 0.138 RESID 84 (L): CB 41.274 41.274 41.991 -0.717 RESID 84 (L): H 8.215 8.215 8.115 0.100 RESID 85 (E): HA 3.720 3.720 4.112 -0.392 RESID 85 (E): CA 58.286 58.286 58.204 0.082 RESID 85 (E): CB 28.528 28.528 29.615 -1.087 RESID 85 (E): H 7.620 7.620 8.272 -0.652 RESID 86 (L): HA 3.663 3.663 4.451 -0.788 RESID 86 (L): CA 57.238 57.238 54.713 2.525 RESID 86 (L): CB 41.900 41.900 43.600 -1.700 RESID 86 (L): H 8.034 8.034 7.323 0.711 RESID 87 (A): HA 3.694 3.694 4.036 -0.342 RESID 87 (A): CA 54.700 54.700 54.999 -0.299 RESID 87 (A): CB 18.314 18.314 18.497 -0.183 RESID 87 (A): H 8.166 8.166 8.487 -0.321 RESID 88 (Q): HA 3.731 3.731 4.140 -0.409 RESID 88 (Q): CA 58.273 58.273 56.813 1.460 RESID 88 (Q): CB 28.090 28.090 28.547 -0.457 RESID 88 (Q): H 8.568 8.568 7.823 0.745 RESID 89 (G): CA 45.466 45.466 44.981 0.485 RESID 89 (G): H 7.812 7.812 7.551 0.261 RESID 90 (A): HA 3.703 3.703 4.624 -0.921 RESID 90 (A): CA 52.478 52.478 51.823 0.655 RESID 90 (A): CB 16.691 16.691 19.882 -3.191 RESID 90 (A): H 7.135 7.135 7.415 -0.280 RESID 91 (V): HA 3.766 3.766 3.825 -0.059 RESID 91 (V): CA 62.858 62.858 63.872 -1.014 RESID 91 (V): CB 31.648 31.648 31.944 -0.296 RESID 91 (V): H 7.126 7.126 7.597 -0.471 RESID 92 (G): CA 44.736 44.736 44.490 0.246 RESID 92 (G): H 7.880 7.880 8.139 -0.259 RESID 93 (S): HA 4.279 4.279 4.756 -0.477 RESID 93 (S): CA 57.702 57.702 57.901 -0.199 RESID 93 (S): CB 63.305 63.305 66.005 -2.700 RESID 93 (S): H 7.912 7.912 7.481 0.431 RESID 94 (V): HA 3.956 3.956 4.278 -0.322 RESID 94 (V): CA 61.657 61.657 63.036 -1.379 RESID 94 (V): CB 31.967 31.967 33.218 -1.252 RESID 94 (V): H 7.912 7.912 8.541 -0.629 RESID 95 (Q): HA 4.144 4.144 4.442 -0.298 RESID 95 (Q): CA 54.802 54.802 56.296 -1.494 RESID 95 (Q): CB 28.880 28.880 29.511 -0.631 RESID 95 (Q): H 8.227 8.227 8.823 -0.596 RESID 96 (I): HA 4.113 4.113 4.484 -0.371 RESID 96 (I): CA 57.053 57.053 59.434 -2.381 RESID 96 (I): CB 40.083 40.083 37.718 2.365 RESID 96 (I): H 7.718 7.718 7.871 -0.153 RESID 97 (P): HA 4.219 4.219 4.647 -0.428 RESID 97 (P): CA 62.447 62.447 63.111 -0.664 RESID 97 (P): CB 31.535 31.535 32.471 -0.936 RESID 98 (V): HA 3.870 3.870 4.451 -0.581 RESID 98 (V): CA 61.853 61.853 62.492 -0.639 RESID 98 (V): CB 32.192 32.192 32.005 0.187 RESID 98 (V): H 8.101 8.101 7.962 0.139 RESID 99 (V): HA 3.849 3.849 4.444 -0.595 RESID 99 (V): CA 61.812 61.812 62.195 -0.383 RESID 99 (V): CB 32.000 32.000 32.843 -0.843 RESID 99 (V): H 8.060 8.060 8.093 -0.033 RESID 100 (E): HA 4.136 4.136 4.540 -0.404 RESID 100 (E): CA 55.528 55.528 56.128 -0.600 RESID 100 (E): CB 29.797 29.797 31.429 -1.632 RESID 100 (E): H 8.361 8.361 8.276 0.085 RESID 101 (V): HA 3.872 3.872 4.492 -0.620 RESID 101 (V): CA 61.631 61.631 61.806 -0.174 RESID 101 (V): CB 32.400 32.400 34.794 -2.394 RESID 101 (V): H 8.056 8.056 8.737 -0.681 RESID 102 (D): HA 4.355 4.355 5.091 -0.736 RESID 102 (D): CA 53.748 53.748 53.682 0.066 RESID 102 (D): CB 40.455 40.455 43.741 -3.286 RESID 102 (D): H 8.182 8.182 8.657 -0.475 RESID 103 (E): HA 4.037 4.037 4.560 -0.523 RESID 103 (E): CA 55.437 55.437 55.573 -0.136 RESID 103 (E): CB 29.852 29.852 31.236 -1.384 RESID 103 (E): H 8.059 8.059 8.371 -0.312 RESID 104 (L): HA 4.294 4.294 4.461 -0.167 RESID 104 (L): CA 52.196 52.196 53.439 -1.243 RESID 104 (L): CB 40.990 40.990 41.249 -0.259 RESID 104 (L): H 8.093 8.093 8.274 -0.181 RESID 105 (P): HA 4.174 4.174 4.592 -0.418 RESID 105 (P): CA 62.294 62.294 62.946 -0.652 RESID 105 (P): CB 31.442 31.442 32.269 -0.827 RESID 106 (E): HA 3.959 3.959 4.246 -0.287 RESID 106 (E): CA 56.725 56.725 56.897 -0.172 RESID 106 (E): CB 29.294 29.294 28.627 0.667 RESID 106 (E): H 8.400 8.400 8.661 -0.261 RESID 107 (G): CA 44.648 44.648 44.937 -0.289 RESID 108 (Y): HA 4.193 4.193 4.491 -0.298 RESID 108 (Y): CA 57.802 57.802 56.322 1.480 RESID 108 (Y): CB 38.204 38.204 38.752 -0.548 RESID 108 (Y): H 7.696 7.696 7.973 -0.277 RESID 109 (D): HA 4.312 4.312 4.440 -0.128 RESID 109 (D): CA 53.112 53.112 54.261 -1.149 RESID 109 (D): CB 40.552 40.552 39.920 0.632 RESID 109 (D): H 8.168 8.168 8.809 -0.641 RESID 110 (R): HA 4.015 4.015 3.270 0.745 RESID 110 (R): CA 56.033 56.033 56.571 -0.538 RESID 110 (R): CB 29.558 29.558 28.232 1.326 RESID 110 (R): H 8.164 8.164 7.004 1.160 N HA C CA CB H RESID 5 (E): ----- -0.581 ----- 0.004 -0.993 -0.955 RESID 6 (K): ----- -0.181 ----- -0.714 -0.272 -0.404 RESID 7 (Q): ----- -0.180 ----- -0.395 -0.919 -0.174 RESID 8 (K): ----- -1.054 ----- 0.985 -1.436 0.767 RESID 9 (E): ----- -0.282 ----- -0.768 -0.999 -0.224 RESID 10 (Q): ----- -0.316 ----- 1.187 -1.304 0.289 RESID 11 (G): ----- ----- ----- 2.251 ----- 0.343 RESID 12 (N): ----- -0.551 ----- -0.755 -2.326 0.431 RESID 13 (S): ----- -0.284 ----- 0.663 -1.421 0.091 RESID 14 (L): ----- -0.260 ----- 0.394 -1.475 0.263 RESID 15 (F): ----- -0.950 ----- 1.845 -0.002 0.581 RESID 16 (K): ----- -0.319 ----- 2.319 -0.897 0.402 RESID 17 (Q): ----- -0.212 ----- -1.424 0.711 -0.606 RESID 18 (G): ----- ----- ----- -1.226 ----- -0.552 RESID 19 (L): ----- -0.427 ----- -1.323 -2.961 0.229 RESID 20 (Y): ----- -0.382 ----- 0.389 -0.224 -1.100 RESID 21 (R): ----- -0.359 ----- 0.146 -1.324 0.372 RESID 22 (E): ----- -0.442 ----- 1.000 -1.742 0.810 RESID 23 (A): ----- -0.480 ----- 0.721 -1.729 0.552 RESID 24 (V): ----- -0.593 ----- 1.643 -1.450 0.387 RESID 25 (H): ----- -0.159 ----- 0.591 0.398 -1.128 RESID 26 (C): ----- -0.554 ----- 3.565 -3.380 -0.084 RESID 27 (Y): ----- -0.271 ----- 0.536 -2.983 0.825 RESID 28 (D): ----- -0.011 ----- 0.805 -0.867 1.365 RESID 29 (Q): ----- -0.247 ----- -0.732 -0.208 -1.226 RESID 30 (L): ----- -0.097 ----- 1.100 -1.515 0.083 RESID 31 (I): ----- -0.646 ----- 0.319 0.326 -0.102 RESID 32 (T): ----- -0.748 ----- 1.521 -1.421 0.167 RESID 33 (A): ----- -0.287 ----- 0.375 -0.757 -0.292 RESID 34 (Q): ----- 0.104 ----- ----- 1.349 -0.174 RESID 35 (P): ----- 0.339 ----- -0.325 -0.460 ----- RESID 36 (Q): ----- -0.176 ----- -2.607 -0.629 -0.187 RESID 37 (N): ----- -0.105 ----- -2.125 -1.852 0.550 RESID 38 (P): ----- -0.283 ----- -0.750 0.012 ----- RESID 39 (V): ----- -0.501 ----- 1.386 0.366 -0.124 RESID 40 (G): ----- ----- ----- 1.559 ----- -0.736 RESID 41 (Y): ----- -1.132 ----- 4.873 -0.768 -1.556 RESID 42 (S): ----- -0.889 ----- 2.524 -0.533 -0.015 RESID 43 (N): ----- -0.680 ----- 1.101 -4.992 -0.158 RESID 44 (K): ----- -0.518 ----- 1.040 0.253 0.016 RESID 45 (A): ----- -0.538 ----- 1.550 0.525 -0.120 RESID 46 (M): ----- -0.632 ----- 3.159 -0.749 0.088 RESID 47 (A): ----- -0.366 ----- 1.337 -1.971 0.013 RESID 48 (L): ----- -0.182 ----- -0.913 -1.529 0.321 RESID 49 (I): ----- 0.205 ----- 1.808 0.095 0.396 RESID 50 (K): ----- -0.254 ----- -2.074 -3.026 -0.071 RESID 51 (L): ----- -0.438 ----- -0.882 0.674 -0.476 RESID 52 (G): ----- ----- ----- -0.668 ----- 0.017 RESID 53 (E): ----- -0.097 ----- -1.523 -0.991 -0.613 RESID 54 (Y): ----- -0.325 ----- -1.054 -0.688 -1.470 RESID 55 (T): ----- -0.266 ----- 0.013 -1.076 -0.106 RESID 56 (Q): ----- -0.359 ----- 0.945 0.353 0.405 RESID 57 (A): ----- -0.455 ----- -0.039 -0.860 0.715 RESID 58 (I): ----- -0.465 ----- 0.892 0.144 0.397 RESID 59 (Q): ----- -0.418 ----- 0.119 -1.160 -0.897 RESID 60 (M): ----- -0.247 ----- 0.152 0.302 0.318 RESID 61 (C): ----- -0.290 ----- -0.102 -0.164 -0.108 RESID 62 (Q): ----- -0.353 ----- 0.948 -0.631 0.302 RESID 63 (Q): ----- -0.730 ----- 3.151 -1.548 0.267 RESID 64 (G): ----- ----- ----- 2.591 ----- 0.769 RESID 65 (L): ----- -0.062 ----- 0.261 -0.276 0.432 RESID 66 (R): ----- -0.214 ----- 0.713 -0.659 -0.696 RESID 67 (Y): ----- 0.015 ----- ----- -0.868 -0.472 RESID 68 (T): ----- -0.276 ----- -1.605 -0.520 -0.353 RESID 69 (S): ----- -0.048 ----- -0.773 0.607 ----- RESID 70 (T): ----- -0.107 ----- -0.013 -0.923 0.566 RESID 71 (A): ----- -0.177 ----- -0.602 -0.614 -0.346 RESID 72 (E): ----- 0.056 ----- -0.484 -0.356 0.370 RESID 73 (H): ----- -0.025 ----- 0.605 1.164 -0.169 RESID 74 (V): ----- -0.201 ----- 0.706 -0.895 -0.184 RESID 75 (A): ----- -0.074 ----- 0.205 -1.416 0.337 RESID 76 (I): ----- 0.097 ----- -1.894 -0.329 0.083 RESID 77 (R): ----- -0.331 ----- 1.016 -0.583 -0.047 RESID 78 (S): ----- -0.527 ----- 2.232 -3.205 -0.443 RESID 79 (K): ----- -0.299 ----- 0.619 -0.524 -0.551 RESID 80 (L): ----- -0.520 ----- 0.604 0.720 0.742 RESID 81 (Q): ----- -0.331 ----- -0.348 -0.690 0.191 RESID 82 (Y): ----- -0.136 ----- -1.183 -0.745 -0.392 RESID 83 (R): ----- -0.382 ----- 2.550 -0.577 0.266 RESID 84 (L): ----- -0.336 ----- 0.138 -0.717 0.100 RESID 85 (E): ----- -0.392 ----- 0.082 -1.087 -0.652 RESID 86 (L): ----- -0.788 ----- 2.525 -1.700 0.711 RESID 87 (A): ----- -0.342 ----- -0.299 -0.183 -0.321 RESID 88 (Q): ----- -0.409 ----- 1.460 -0.457 0.745 RESID 89 (G): ----- ----- ----- 0.485 ----- 0.261 RESID 90 (A): ----- -0.921 ----- 0.655 -3.191 -0.280 RESID 91 (V): ----- -0.059 ----- -1.014 -0.296 -0.471 RESID 92 (G): ----- ----- ----- 0.246 ----- -0.259 RESID 93 (S): ----- -0.477 ----- -0.199 -2.700 0.431 RESID 94 (V): ----- -0.322 ----- -1.379 -1.252 -0.629 RESID 95 (Q): ----- -0.298 ----- -1.494 -0.631 -0.596 RESID 96 (I): ----- -0.371 ----- -2.381 2.365 -0.153 RESID 97 (P): ----- -0.428 ----- -0.664 -0.936 ----- RESID 98 (V): ----- -0.581 ----- -0.639 0.187 0.139 RESID 99 (V): ----- -0.595 ----- -0.383 -0.843 -0.033 RESID 100 (E): ----- -0.404 ----- -0.600 -1.632 0.085 RESID 101 (V): ----- -0.620 ----- -0.174 -2.394 -0.681 RESID 102 (D): ----- -0.736 ----- 0.066 -3.286 -0.475 RESID 103 (E): ----- -0.523 ----- -0.136 -1.384 -0.312 RESID 104 (L): ----- -0.167 ----- -1.243 -0.259 -0.181 RESID 105 (P): ----- -0.418 ----- -0.652 -0.827 ----- RESID 106 (E): ----- -0.287 ----- -0.172 0.667 -0.261 RESID 107 (G): ----- ----- ----- -0.289 ----- ----- RESID 108 (Y): ----- -0.298 ----- 1.480 -0.548 -0.277 RESID 109 (D): ----- -0.128 ----- -1.149 0.632 -0.641 RESID 110 (R): ----- 0.745 ----- -0.538 1.326 1.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 115 Average Difference: 0.376 +/- 0.318 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: 1.375 ppm Count: 105 Average Difference: -0.284 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 99 Average Difference: 0.826 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 101 Average Difference: 0.048 +/- 0.540 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.135 -0.338 RESID 4 (F): CA 61.056 61.056 60.363 0.693 RESID 4 (F): CB 39.377 39.377 39.048 0.329 RESID 4 (F): H 8.185 8.185 8.436 -0.251 RESID 5 (E): HA 3.762 3.762 4.233 -0.471 RESID 5 (E): CA 58.630 58.630 58.747 -0.117 RESID 5 (E): CB 28.448 28.448 29.118 -0.670 RESID 5 (E): H 7.851 7.851 8.863 -1.012 RESID 6 (K): HA 3.870 3.870 4.122 -0.252 RESID 6 (K): CA 58.668 58.668 58.698 -0.030 RESID 6 (K): CB 31.571 31.571 31.877 -0.306 RESID 6 (K): H 7.857 7.857 8.017 -0.160 RESID 7 (Q): HA 3.859 3.859 4.139 -0.280 RESID 7 (Q): CA 57.900 57.900 57.800 0.100 RESID 7 (Q): CB 27.345 27.345 28.821 -1.476 RESID 7 (Q): H 8.147 8.147 7.691 0.456 RESID 8 (K): HA 3.451 3.451 4.606 -1.155 RESID 8 (K): CA 59.742 59.742 58.560 1.182 RESID 8 (K): CB 31.094 31.094 32.853 -1.759 RESID 8 (K): H 8.088 8.088 7.349 0.739 RESID 9 (E): HA 3.885 3.885 4.175 -0.290 RESID 9 (E): CA 58.412 58.412 59.215 -0.803 RESID 9 (E): CB 28.592 28.592 29.289 -0.697 RESID 9 (E): H 8.082 8.082 8.363 -0.281 RESID 10 (Q): HA 3.936 3.936 4.287 -0.351 RESID 10 (Q): CA 58.261 58.261 56.890 1.371 RESID 10 (Q): CB 27.478 27.478 28.744 -1.266 RESID 10 (Q): H 8.115 8.115 7.701 0.414 RESID 11 (G): CA 47.285 47.285 45.025 2.260 RESID 11 (G): H 8.306 8.306 8.088 0.218 RESID 12 (N): HA 4.344 4.344 4.820 -0.476 RESID 12 (N): CA 54.928 54.928 55.519 -0.591 RESID 12 (N): CB 36.428 36.428 38.491 -2.063 RESID 12 (N): H 8.516 8.516 7.940 0.576 RESID 13 (S): HA 4.071 4.071 4.375 -0.304 RESID 13 (S): CA 61.067 61.067 60.735 0.332 RESID 13 (S): CB 62.038 62.038 63.286 -1.248 RESID 13 (S): H 8.292 8.292 8.280 0.012 RESID 14 (L): HA 3.789 3.789 4.062 -0.273 RESID 14 (L): CA 57.578 57.578 57.530 0.048 RESID 14 (L): CB 40.268 40.268 41.791 -1.523 RESID 14 (L): H 7.906 7.906 7.891 0.015 RESID 15 (F): HA 3.452 3.452 4.389 -0.937 RESID 15 (F): CA 61.929 61.929 60.271 1.658 RESID 15 (F): CB 39.374 39.374 39.389 -0.015 RESID 15 (F): H 8.761 8.761 8.173 0.588 RESID 16 (K): HA 3.830 3.830 4.232 -0.402 RESID 16 (K): CA 58.832 58.832 56.208 2.624 RESID 16 (K): CB 31.824 31.824 32.763 -0.939 RESID 16 (K): H 8.283 8.283 7.806 0.477 RESID 17 (Q): HA 4.016 4.016 4.243 -0.227 RESID 17 (Q): CA 55.409 55.409 56.918 -1.509 RESID 17 (Q): CB 29.972 29.972 29.297 0.675 RESID 17 (Q): H 7.205 7.205 7.586 -0.381 RESID 18 (G): CA 43.590 43.590 44.926 -1.336 RESID 18 (G): H 7.432 7.432 7.974 -0.542 RESID 19 (L): HA 4.140 4.140 4.566 -0.426 RESID 19 (L): CA 51.818 51.818 52.996 -1.179 RESID 19 (L): CB 38.032 38.032 40.937 -2.905 RESID 19 (L): H 7.400 7.400 7.167 0.233 RESID 20 (Y): HA 3.874 3.874 4.205 -0.331 RESID 20 (Y): CA 60.991 60.991 60.817 0.174 RESID 20 (Y): CB 37.343 37.343 37.621 -0.278 RESID 20 (Y): H 6.471 6.471 7.601 -1.130 RESID 21 (R): HA 3.649 3.649 4.053 -0.404 RESID 21 (R): CA 58.639 58.639 58.579 0.060 RESID 21 (R): CB 27.920 27.920 29.402 -1.482 RESID 21 (R): H 8.824 8.824 8.400 0.424 RESID 22 (E): HA 3.723 3.723 4.155 -0.432 RESID 22 (E): CA 59.653 59.653 58.654 0.999 RESID 22 (E): CB 27.626 27.626 29.231 -1.605 RESID 22 (E): H 9.162 9.162 8.282 0.880 RESID 23 (A): HA 3.502 3.502 3.913 -0.411 RESID 23 (A): CA 55.223 55.223 54.378 0.845 RESID 23 (A): CB 16.661 16.661 18.324 -1.663 RESID 23 (A): H 8.175 8.175 7.834 0.341 RESID 24 (V): HA 3.131 3.131 3.767 -0.636 RESID 24 (V): CA 67.992 67.992 66.337 1.655 RESID 24 (V): CB 30.527 30.527 31.882 -1.355 RESID 24 (V): H 8.104 8.104 7.680 0.424 RESID 25 (H): HA 4.250 4.250 4.414 -0.164 RESID 25 (H): CA 59.103 59.103 58.384 0.719 RESID 25 (H): CB 29.241 29.241 28.927 0.313 RESID 25 (H): H 7.151 7.151 8.224 -1.073 RESID 26 (C): HA 3.869 3.869 4.425 -0.556 RESID 26 (C): CA 62.417 62.417 58.943 3.474 RESID 26 (C): CB 25.995 25.995 29.347 -3.352 RESID 26 (C): H 7.127 7.127 7.189 -0.062 RESID 27 (Y): HA 4.278 4.278 4.545 -0.267 RESID 27 (Y): CA 57.449 57.449 57.065 0.384 RESID 27 (Y): CB 35.722 35.722 38.867 -3.145 RESID 27 (Y): H 8.349 8.349 7.511 0.838 RESID 28 (D): HA 4.281 4.281 4.268 0.013 RESID 28 (D): CA 57.195 57.195 56.717 0.478 RESID 28 (D): CB 39.993 39.993 40.813 -0.820 RESID 28 (D): H 9.039 9.039 7.602 1.437 RESID 29 (Q): HA 3.828 3.828 4.067 -0.239 RESID 29 (Q): CA 57.354 57.354 58.080 -0.726 RESID 29 (Q): CB 27.411 27.411 27.533 -0.122 RESID 29 (Q): H 7.158 7.158 8.576 -1.418 RESID 30 (L): HA 3.793 3.793 3.890 -0.097 RESID 30 (L): CA 56.887 56.887 56.680 0.207 RESID 30 (L): CB 39.013 39.013 41.574 -2.561 RESID 30 (L): H 7.275 7.275 7.342 -0.067 RESID 31 (I): HA 3.123 3.123 3.758 -0.635 RESID 31 (I): CA 64.236 64.236 63.694 0.542 RESID 31 (I): CB 37.988 37.988 37.692 0.296 RESID 31 (I): H 7.116 7.116 7.412 -0.296 RESID 32 (T): HA 3.595 3.595 4.354 -0.759 RESID 32 (T): CA 65.195 65.195 63.675 1.520 RESID 32 (T): CB 68.221 68.221 69.113 -0.892 RESID 32 (T): H 7.612 7.612 7.499 0.113 RESID 33 (A): HA 4.014 4.014 4.353 -0.339 RESID 33 (A): CA 54.048 54.048 53.516 0.532 RESID 33 (A): CB 19.326 19.326 19.969 -0.643 RESID 33 (A): H 7.474 7.474 7.563 -0.089 RESID 34 (Q): HA 4.608 4.608 4.520 0.088 RESID 34 (Q): CB 29.500 29.500 28.281 1.219 RESID 34 (Q): H 7.800 7.800 8.074 -0.274 RESID 35 (P): HA 4.579 4.579 4.215 0.364 RESID 35 (P): CA 63.794 63.794 64.096 -0.302 RESID 35 (P): CB 31.466 31.466 31.916 -0.450 RESID 36 (Q): HA 3.074 3.074 3.248 -0.174 RESID 36 (Q): CA 53.509 53.509 56.199 -2.690 RESID 36 (Q): CB 26.480 26.480 27.189 -0.709 RESID 36 (Q): H 8.157 8.157 8.428 -0.271 RESID 37 (N): HA 4.894 4.894 5.026 -0.132 RESID 37 (N): CA 48.566 48.566 50.730 -2.164 RESID 37 (N): CB 39.206 39.206 41.088 -1.882 RESID 37 (N): H 7.607 7.607 7.080 0.527 RESID 38 (P): HA 4.365 4.365 4.628 -0.263 RESID 38 (P): CA 63.962 63.962 64.834 -0.872 RESID 38 (P): CB 32.142 32.142 32.189 -0.047 RESID 39 (V): HA 3.408 3.408 3.861 -0.453 RESID 39 (V): CA 65.809 65.809 64.473 1.336 RESID 39 (V): CB 31.405 31.405 31.487 -0.082 RESID 39 (V): H 8.046 8.046 8.027 0.019 RESID 40 (G): CA 48.097 48.097 46.585 1.512 RESID 40 (G): H 7.179 7.179 7.978 -0.799 RESID 41 (Y): HA 3.681 3.681 4.824 -1.143 RESID 41 (Y): CA 60.760 60.760 56.113 4.647 RESID 41 (Y): CB 37.261 37.261 38.165 -0.904 RESID 41 (Y): H 6.239 6.239 7.715 -1.476 RESID 42 (S): HA 3.677 3.677 4.612 -0.935 RESID 42 (S): CA 60.490 60.490 57.929 2.561 RESID 42 (S): CB 63.130 63.130 63.457 -0.327 RESID 42 (S): H 7.655 7.655 7.797 -0.142 RESID 43 (N): HA 3.737 3.737 4.408 -0.671 RESID 43 (N): CA 54.810 54.810 53.650 1.160 RESID 43 (N): CB 33.790 33.790 38.800 -5.010 RESID 43 (N): H 7.880 7.880 7.873 0.007 RESID 44 (K): HA 3.680 3.680 4.242 -0.562 RESID 44 (K): CA 60.631 60.631 59.650 0.981 RESID 44 (K): CB 32.881 32.881 32.668 0.213 RESID 44 (K): H 7.899 7.899 8.025 -0.126 RESID 45 (A): HA 3.671 3.671 4.174 -0.503 RESID 45 (A): CA 55.492 55.492 53.684 1.808 RESID 45 (A): CB 18.800 18.800 18.228 0.572 RESID 45 (A): H 8.355 8.355 8.528 -0.173 RESID 46 (M): HA 3.982 3.982 4.535 -0.553 RESID 46 (M): CA 57.400 57.400 55.264 2.135 RESID 46 (M): CB 32.464 32.464 34.006 -1.542 RESID 46 (M): H 7.288 7.288 7.213 0.075 RESID 47 (A): HA 4.009 4.009 4.572 -0.563 RESID 47 (A): CA 55.099 55.099 52.905 2.194 RESID 47 (A): CB 18.343 18.343 20.811 -2.468 RESID 47 (A): H 7.511 7.511 7.636 -0.125 RESID 48 (L): HA 3.731 3.731 4.108 -0.377 RESID 48 (L): CA 57.358 57.358 57.179 0.179 RESID 48 (L): CB 40.440 40.440 42.737 -2.297 RESID 48 (L): H 8.337 8.337 7.924 0.413 RESID 49 (I): HA 3.084 3.084 3.177 -0.093 RESID 49 (I): CA 65.816 65.816 64.184 1.632 RESID 49 (I): CB 37.182 37.182 37.331 -0.149 RESID 49 (I): H 8.210 8.210 7.899 0.311 RESID 50 (K): HA 3.649 3.649 4.006 -0.357 RESID 50 (K): CA 56.053 56.053 57.605 -1.552 RESID 50 (K): CB 28.625 28.625 31.612 -2.987 RESID 50 (K): H 7.042 7.042 8.039 -0.997 RESID 51 (L): HA 4.015 4.015 4.575 -0.560 RESID 51 (L): CA 54.387 54.387 54.685 -0.298 RESID 51 (L): CB 43.192 43.192 43.696 -0.504 RESID 51 (L): H 6.940 6.940 7.186 -0.246 RESID 52 (G): CA 44.130 44.130 45.092 -0.962 RESID 52 (G): H 7.478 7.478 7.155 0.323 RESID 53 (E): HA 4.282 4.282 4.343 -0.061 RESID 53 (E): CA 53.077 53.077 54.843 -1.766 RESID 53 (E): CB 26.912 26.912 27.823 -0.911 RESID 53 (E): H 7.574 7.574 7.944 -0.370 RESID 54 (Y): HA 3.784 3.784 4.125 -0.341 RESID 54 (Y): CA 60.966 60.966 61.990 -1.024 RESID 54 (Y): CB 37.351 37.351 37.913 -0.561 RESID 54 (Y): H 6.775 6.775 7.952 -1.177 RESID 55 (T): HA 3.736 3.736 4.014 -0.278 RESID 55 (T): CA 66.526 66.526 66.502 0.023 RESID 55 (T): CB 67.280 67.280 68.323 -1.043 RESID 55 (T): H 8.439 8.439 8.562 -0.123 RESID 56 (Q): HA 3.994 3.994 4.397 -0.403 RESID 56 (Q): CA 58.469 58.469 57.415 1.054 RESID 56 (Q): CB 28.614 28.614 28.393 0.221 RESID 56 (Q): H 8.211 8.211 7.901 0.310 RESID 57 (A): HA 3.676 3.676 4.187 -0.511 RESID 57 (A): CA 54.841 54.841 54.664 0.177 RESID 57 (A): CB 18.034 18.034 19.054 -1.020 RESID 57 (A): H 8.172 8.172 7.235 0.937 RESID 58 (I): HA 3.193 3.193 3.632 -0.439 RESID 58 (I): CA 66.031 66.031 65.373 0.658 RESID 58 (I): CB 38.064 38.064 37.918 0.146 RESID 58 (I): H 8.283 8.283 8.114 0.169 RESID 59 (Q): HA 3.726 3.726 4.164 -0.438 RESID 59 (Q): CA 58.242 58.242 57.765 0.477 RESID 59 (Q): CB 27.488 27.488 28.613 -1.125 RESID 59 (Q): H 7.157 7.157 8.035 -0.878 RESID 60 (M): HA 4.466 4.466 4.874 -0.408 RESID 60 (M): CA 56.520 56.520 55.973 0.547 RESID 60 (M): CB 34.633 34.633 34.350 0.283 RESID 60 (M): H 8.088 8.088 7.708 0.380 RESID 61 (C): HA 3.921 3.921 4.179 -0.258 RESID 61 (C): CA 63.386 63.386 63.625 -0.239 RESID 61 (C): CB 27.292 27.292 27.374 -0.082 RESID 61 (C): H 8.384 8.384 8.374 0.010 RESID 62 (Q): HA 3.717 3.717 4.077 -0.360 RESID 62 (Q): CA 58.400 58.400 58.095 0.305 RESID 62 (Q): CB 27.400 27.400 28.323 -0.923 RESID 62 (Q): H 8.274 8.274 7.779 0.495 RESID 63 (Q): HA 3.517 3.517 4.158 -0.641 RESID 63 (Q): CA 58.183 58.183 56.870 1.313 RESID 63 (Q): CB 27.937 27.937 28.935 -0.998 RESID 63 (Q): H 7.749 7.749 7.326 0.423 RESID 64 (G): CA 47.401 47.401 46.132 1.269 RESID 64 (G): H 8.029 8.029 7.730 0.299 RESID 65 (L): HA 3.910 3.910 4.065 -0.155 RESID 65 (L): CA 56.300 56.300 55.676 0.624 RESID 65 (L): CB 41.395 41.395 41.432 -0.037 RESID 65 (L): H 7.908 7.908 7.411 0.497 RESID 66 (R): HA 3.649 3.649 3.895 -0.246 RESID 66 (R): CA 57.624 57.624 56.869 0.755 RESID 66 (R): CB 28.748 28.748 29.810 -1.062 RESID 66 (R): H 6.974 6.974 6.918 0.056 RESID 67 (Y): HA 4.709 4.709 4.649 0.060 RESID 67 (Y): CB 38.621 38.621 39.756 -1.135 RESID 67 (Y): H 7.069 7.069 7.716 -0.647 RESID 68 (T): HA 4.370 4.370 4.495 -0.125 RESID 68 (T): CA 59.524 59.524 61.708 -2.184 RESID 68 (T): CB 69.067 69.067 69.315 -0.248 RESID 68 (T): H 7.041 7.041 7.643 -0.602 RESID 69 (S): HA 4.317 4.317 4.365 -0.048 RESID 69 (S): CA 58.836 58.836 60.764 -1.929 RESID 69 (S): CB 63.332 63.332 62.831 0.500 RESID 70 (T): HA 4.321 4.321 4.324 -0.003 RESID 70 (T): CA 60.639 60.639 61.812 -1.173 RESID 70 (T): CB 69.491 69.491 68.612 0.878 RESID 70 (T): H 7.816 7.816 7.813 0.003 RESID 71 (A): HA 3.999 3.999 3.934 0.065 RESID 71 (A): CA 53.708 53.708 54.238 -0.530 RESID 71 (A): CB 18.000 18.000 17.131 0.869 RESID 71 (A): H 8.433 8.433 7.815 0.618 RESID 72 (E): HA 3.968 3.968 4.103 -0.135 RESID 72 (E): CA 57.354 57.354 57.145 0.208 RESID 72 (E): CB 28.943 28.943 29.228 -0.285 RESID 72 (E): H 8.197 8.197 7.836 0.361 RESID 73 (H): HA 4.850 4.850 4.859 -0.009 RESID 73 (H): CA 55.123 55.123 54.802 0.321 RESID 73 (H): CB 30.987 30.987 29.985 1.002 RESID 73 (H): H 7.525 7.525 7.799 -0.274 RESID 74 (V): HA 3.510 3.510 3.610 -0.100 RESID 74 (V): CA 66.156 66.156 65.352 0.804 RESID 74 (V): CB 31.186 31.186 32.060 -0.874 RESID 74 (V): H 7.204 7.204 7.505 -0.301 RESID 75 (A): HA 4.101 4.101 4.103 -0.002 RESID 75 (A): CA 54.500 54.500 54.769 -0.269 RESID 75 (A): CB 17.282 17.282 18.331 -1.049 RESID 75 (A): H 8.494 8.494 8.040 0.454 RESID 76 (I): HA 3.864 3.864 3.717 0.147 RESID 76 (I): CA 62.100 62.100 64.162 -2.062 RESID 76 (I): CB 37.072 37.072 37.511 -0.439 RESID 76 (I): H 7.972 7.972 7.446 0.526 RESID 77 (R): HA 3.734 3.734 4.058 -0.324 RESID 77 (R): CA 59.732 59.732 58.915 0.817 RESID 77 (R): CB 29.800 29.800 30.234 -0.434 RESID 77 (R): H 8.540 8.540 8.517 0.023 RESID 78 (S): HA 4.096 4.096 4.433 -0.337 RESID 78 (S): CA 61.213 61.213 60.208 1.005 RESID 78 (S): CB 62.023 62.023 63.629 -1.606 RESID 78 (S): H 7.689 7.689 7.937 -0.248 RESID 79 (K): HA 3.998 3.998 4.247 -0.249 RESID 79 (K): CA 58.682 58.682 58.179 0.503 RESID 79 (K): CB 31.678 31.678 32.258 -0.580 RESID 79 (K): H 7.328 7.328 7.740 -0.412 RESID 80 (L): HA 3.699 3.699 4.357 -0.658 RESID 80 (L): CA 58.230 58.230 55.464 2.767 RESID 80 (L): CB 42.289 42.289 40.911 1.377 RESID 80 (L): H 8.470 8.470 8.206 0.264 RESID 81 (Q): HA 3.699 3.699 4.406 -0.707 RESID 81 (Q): CA 58.309 58.309 56.825 1.484 RESID 81 (Q): CB 27.518 27.518 30.620 -3.102 RESID 81 (Q): H 8.381 8.381 7.420 0.961 RESID 82 (Y): HA 4.130 4.130 4.221 -0.091 RESID 82 (Y): CA 60.304 60.304 62.038 -1.734 RESID 82 (Y): CB 37.712 37.712 38.653 -0.941 RESID 82 (Y): H 7.824 7.824 8.568 -0.744 RESID 83 (R): HA 3.709 3.709 4.085 -0.376 RESID 83 (R): CA 59.682 59.682 57.326 2.356 RESID 83 (R): CB 29.429 29.429 29.909 -0.480 RESID 83 (R): H 8.180 8.180 7.849 0.331 RESID 84 (L): HA 3.715 3.715 4.055 -0.340 RESID 84 (L): CA 58.135 58.135 57.946 0.189 RESID 84 (L): CB 41.274 41.274 41.839 -0.565 RESID 84 (L): H 8.215 8.215 8.226 -0.011 RESID 85 (E): HA 3.720 3.720 4.085 -0.365 RESID 85 (E): CA 58.286 58.286 58.402 -0.116 RESID 85 (E): CB 28.528 28.528 29.519 -0.991 RESID 85 (E): H 7.620 7.620 8.043 -0.423 RESID 86 (L): HA 3.663 3.663 4.429 -0.766 RESID 86 (L): CA 57.238 57.238 54.709 2.529 RESID 86 (L): CB 41.900 41.900 42.776 -0.876 RESID 86 (L): H 8.034 8.034 7.279 0.755 RESID 87 (A): HA 3.694 3.694 3.945 -0.251 RESID 87 (A): CA 54.700 54.700 55.171 -0.471 RESID 87 (A): CB 18.314 18.314 18.606 -0.292 RESID 87 (A): H 8.166 8.166 8.235 -0.069 RESID 88 (Q): HA 3.731 3.731 4.167 -0.436 RESID 88 (Q): CA 58.273 58.273 56.475 1.798 RESID 88 (Q): CB 28.090 28.090 28.097 -0.007 RESID 88 (Q): H 8.568 8.568 7.797 0.771 RESID 89 (G): CA 45.466 45.466 44.969 0.497 RESID 89 (G): H 7.812 7.812 7.629 0.183 RESID 90 (A): HA 3.703 3.703 4.492 -0.789 RESID 90 (A): CA 52.478 52.478 52.268 0.210 RESID 90 (A): CB 16.691 16.691 19.666 -2.974 RESID 90 (A): H 7.135 7.135 7.446 -0.311 RESID 91 (V): HA 3.766 3.766 3.849 -0.083 RESID 91 (V): CA 62.858 62.858 63.856 -0.998 RESID 91 (V): CB 31.648 31.648 32.355 -0.707 RESID 91 (V): H 7.126 7.126 7.611 -0.485 RESID 92 (G): CA 44.736 44.736 44.641 0.095 RESID 92 (G): H 7.880 7.880 8.073 -0.193 RESID 93 (S): HA 4.279 4.279 4.344 -0.065 RESID 93 (S): CA 57.702 57.702 59.142 -1.440 RESID 93 (S): CB 63.305 63.305 63.857 -0.552 RESID 93 (S): H 7.912 7.912 7.821 0.091 RESID 94 (V): HA 3.956 3.956 4.295 -0.339 RESID 94 (V): CA 61.657 61.657 61.950 -0.292 RESID 94 (V): CB 31.967 31.967 31.254 0.713 RESID 94 (V): H 7.912 7.912 8.257 -0.345 RESID 95 (Q): HA 4.144 4.144 4.172 -0.028 RESID 95 (Q): CA 54.802 54.802 57.295 -2.493 RESID 95 (Q): CB 28.880 28.880 28.465 0.414 RESID 95 (Q): H 8.227 8.227 8.500 -0.273 RESID 96 (I): HA 4.113 4.113 4.705 -0.592 RESID 96 (I): CA 57.053 57.053 57.836 -0.783 RESID 96 (I): CB 40.083 40.083 39.302 0.781 RESID 96 (I): H 7.718 7.718 7.360 0.358 RESID 97 (P): HA 4.219 4.219 4.605 -0.386 RESID 97 (P): CA 62.447 62.447 63.214 -0.767 RESID 97 (P): CB 31.535 31.535 32.441 -0.906 RESID 98 (V): HA 3.870 3.870 4.353 -0.483 RESID 98 (V): CA 61.853 61.853 62.229 -0.376 RESID 98 (V): CB 32.192 32.192 32.576 -0.384 RESID 98 (V): H 8.101 8.101 7.882 0.219 RESID 99 (V): HA 3.849 3.849 3.994 -0.145 RESID 99 (V): CA 61.812 61.812 63.573 -1.761 RESID 99 (V): CB 32.000 32.000 31.530 0.470 RESID 99 (V): H 8.060 8.060 8.008 0.052 RESID 100 (E): HA 4.136 4.136 4.375 -0.238 RESID 100 (E): CA 55.528 55.528 56.325 -0.797 RESID 100 (E): CB 29.797 29.797 30.857 -1.060 RESID 100 (E): H 8.361 8.361 7.993 0.368 RESID 101 (V): HA 3.872 3.872 4.342 -0.470 RESID 101 (V): CA 61.631 61.631 61.633 -0.002 RESID 101 (V): CB 32.400 32.400 34.695 -2.295 RESID 101 (V): H 8.056 8.056 8.123 -0.067 RESID 102 (D): HA 4.355 4.355 5.128 -0.773 RESID 102 (D): CA 53.748 53.748 53.954 -0.206 RESID 102 (D): CB 40.455 40.455 43.253 -2.798 RESID 102 (D): H 8.182 8.182 8.503 -0.321 RESID 103 (E): HA 4.037 4.037 4.661 -0.624 RESID 103 (E): CA 55.437 55.437 55.472 -0.035 RESID 103 (E): CB 29.852 29.852 30.923 -1.071 RESID 103 (E): H 8.059 8.059 8.412 -0.353 RESID 104 (L): HA 4.294 4.294 4.480 -0.186 RESID 104 (L): CA 52.196 52.196 54.016 -1.820 RESID 104 (L): CB 40.990 40.990 41.449 -0.459 RESID 104 (L): H 8.093 8.093 8.273 -0.180 RESID 105 (P): HA 4.174 4.174 4.505 -0.331 RESID 105 (P): CA 62.294 62.294 63.058 -0.764 RESID 105 (P): CB 31.442 31.442 32.044 -0.602 RESID 106 (E): HA 3.959 3.959 4.300 -0.341 RESID 106 (E): CA 56.725 56.725 56.646 0.079 RESID 106 (E): CB 29.294 29.294 29.140 0.154 RESID 106 (E): H 8.400 8.400 8.561 -0.161 RESID 107 (G): CA 44.648 44.648 45.441 -0.792 RESID 108 (Y): HA 4.193 4.193 4.965 -0.772 RESID 108 (Y): CA 57.802 57.802 57.961 -0.159 RESID 108 (Y): CB 38.204 38.204 39.584 -1.380 RESID 108 (Y): H 7.696 7.696 8.385 -0.689 RESID 109 (D): HA 4.312 4.312 4.691 -0.379 RESID 109 (D): CA 53.112 53.112 53.492 -0.380 RESID 109 (D): CB 40.552 40.552 41.132 -0.580 RESID 109 (D): H 8.168 8.168 8.999 -0.831 RESID 110 (R): HA 4.015 4.015 4.776 -0.761 RESID 110 (R): CA 56.033 56.033 55.342 0.691 RESID 110 (R): CB 29.558 29.558 32.273 -2.715 RESID 110 (R): H 8.164 8.164 8.181 -0.017 N HA C CA CB H RESID 5 (E): ----- -0.471 ----- -0.117 -0.670 -1.012 RESID 6 (K): ----- -0.252 ----- -0.030 -0.306 -0.160 RESID 7 (Q): ----- -0.280 ----- 0.100 -1.476 0.456 RESID 8 (K): ----- -1.155 ----- 1.182 -1.759 0.739 RESID 9 (E): ----- -0.290 ----- -0.803 -0.697 -0.281 RESID 10 (Q): ----- -0.351 ----- 1.371 -1.266 0.414 RESID 11 (G): ----- ----- ----- 2.260 ----- 0.218 RESID 12 (N): ----- -0.476 ----- -0.591 -2.063 0.576 RESID 13 (S): ----- -0.304 ----- 0.332 -1.248 0.012 RESID 14 (L): ----- -0.273 ----- 0.048 -1.523 0.015 RESID 15 (F): ----- -0.937 ----- 1.658 -0.015 0.588 RESID 16 (K): ----- -0.402 ----- 2.624 -0.939 0.477 RESID 17 (Q): ----- -0.227 ----- -1.509 0.675 -0.381 RESID 18 (G): ----- ----- ----- -1.336 ----- -0.542 RESID 19 (L): ----- -0.426 ----- -1.179 -2.905 0.233 RESID 20 (Y): ----- -0.331 ----- 0.174 -0.278 -1.130 RESID 21 (R): ----- -0.404 ----- 0.060 -1.482 0.424 RESID 22 (E): ----- -0.432 ----- 0.999 -1.605 0.880 RESID 23 (A): ----- -0.411 ----- 0.845 -1.663 0.341 RESID 24 (V): ----- -0.636 ----- 1.655 -1.355 0.424 RESID 25 (H): ----- -0.164 ----- 0.719 0.313 -1.073 RESID 26 (C): ----- -0.556 ----- 3.474 -3.352 -0.062 RESID 27 (Y): ----- -0.267 ----- 0.384 -3.145 0.838 RESID 28 (D): ----- 0.013 ----- 0.478 -0.820 1.437 RESID 29 (Q): ----- -0.239 ----- -0.726 -0.122 -1.418 RESID 30 (L): ----- -0.097 ----- 0.207 -2.561 -0.067 RESID 31 (I): ----- -0.635 ----- 0.542 0.296 -0.296 RESID 32 (T): ----- -0.759 ----- 1.520 -0.892 0.113 RESID 33 (A): ----- -0.339 ----- 0.532 -0.643 -0.089 RESID 34 (Q): ----- 0.088 ----- ----- 1.219 -0.274 RESID 35 (P): ----- 0.364 ----- -0.302 -0.450 ----- RESID 36 (Q): ----- -0.174 ----- -2.690 -0.709 -0.271 RESID 37 (N): ----- -0.132 ----- -2.164 -1.882 0.527 RESID 38 (P): ----- -0.263 ----- -0.872 -0.047 ----- RESID 39 (V): ----- -0.453 ----- 1.336 -0.082 0.019 RESID 40 (G): ----- ----- ----- 1.512 ----- -0.799 RESID 41 (Y): ----- -1.143 ----- 4.647 -0.904 -1.476 RESID 42 (S): ----- -0.935 ----- 2.561 -0.327 -0.142 RESID 43 (N): ----- -0.671 ----- 1.160 -5.010 0.007 RESID 44 (K): ----- -0.562 ----- 0.981 0.213 -0.126 RESID 45 (A): ----- -0.503 ----- 1.808 0.572 -0.173 RESID 46 (M): ----- -0.553 ----- 2.135 -1.542 0.075 RESID 47 (A): ----- -0.563 ----- 2.194 -2.468 -0.125 RESID 48 (L): ----- -0.377 ----- 0.179 -2.297 0.413 RESID 49 (I): ----- -0.093 ----- 1.632 -0.149 0.311 RESID 50 (K): ----- -0.357 ----- -1.552 -2.987 -0.997 RESID 51 (L): ----- -0.560 ----- -0.298 -0.504 -0.246 RESID 52 (G): ----- ----- ----- -0.962 ----- 0.323 RESID 53 (E): ----- -0.061 ----- -1.766 -0.911 -0.370 RESID 54 (Y): ----- -0.341 ----- -1.024 -0.561 -1.177 RESID 55 (T): ----- -0.278 ----- 0.023 -1.043 -0.123 RESID 56 (Q): ----- -0.403 ----- 1.054 0.221 0.310 RESID 57 (A): ----- -0.511 ----- 0.177 -1.020 0.937 RESID 58 (I): ----- -0.439 ----- 0.658 0.146 0.169 RESID 59 (Q): ----- -0.438 ----- 0.477 -1.125 -0.878 RESID 60 (M): ----- -0.408 ----- 0.547 0.283 0.380 RESID 61 (C): ----- -0.258 ----- -0.239 -0.082 0.010 RESID 62 (Q): ----- -0.360 ----- 0.305 -0.923 0.495 RESID 63 (Q): ----- -0.641 ----- 1.313 -0.998 0.423 RESID 64 (G): ----- ----- ----- 1.269 ----- 0.299 RESID 65 (L): ----- -0.155 ----- 0.624 -0.037 0.497 RESID 66 (R): ----- -0.246 ----- 0.755 -1.062 0.056 RESID 67 (Y): ----- 0.060 ----- ----- -1.135 -0.647 RESID 68 (T): ----- -0.125 ----- -2.184 -0.248 -0.602 RESID 69 (S): ----- -0.048 ----- -1.929 0.500 ----- RESID 70 (T): ----- -0.003 ----- -1.173 0.878 0.003 RESID 71 (A): ----- 0.065 ----- -0.530 0.869 0.618 RESID 72 (E): ----- -0.135 ----- 0.208 -0.285 0.361 RESID 73 (H): ----- -0.009 ----- 0.321 1.002 -0.274 RESID 74 (V): ----- -0.100 ----- 0.804 -0.874 -0.301 RESID 75 (A): ----- -0.002 ----- -0.269 -1.049 0.454 RESID 76 (I): ----- 0.147 ----- -2.062 -0.439 0.526 RESID 77 (R): ----- -0.324 ----- 0.817 -0.434 0.023 RESID 78 (S): ----- -0.337 ----- 1.005 -1.606 -0.248 RESID 79 (K): ----- -0.249 ----- 0.503 -0.580 -0.412 RESID 80 (L): ----- -0.658 ----- 2.767 1.377 0.264 RESID 81 (Q): ----- -0.707 ----- 1.484 -3.102 0.961 RESID 82 (Y): ----- -0.091 ----- -1.734 -0.941 -0.744 RESID 83 (R): ----- -0.376 ----- 2.356 -0.480 0.331 RESID 84 (L): ----- -0.340 ----- 0.189 -0.565 -0.011 RESID 85 (E): ----- -0.365 ----- -0.116 -0.991 -0.423 RESID 86 (L): ----- -0.766 ----- 2.529 -0.876 0.755 RESID 87 (A): ----- -0.251 ----- -0.471 -0.292 -0.069 RESID 88 (Q): ----- -0.436 ----- 1.798 -0.007 0.771 RESID 89 (G): ----- ----- ----- 0.497 ----- 0.183 RESID 90 (A): ----- -0.789 ----- 0.210 -2.974 -0.311 RESID 91 (V): ----- -0.083 ----- -0.998 -0.707 -0.485 RESID 92 (G): ----- ----- ----- 0.095 ----- -0.193 RESID 93 (S): ----- -0.065 ----- -1.440 -0.552 0.091 RESID 94 (V): ----- -0.339 ----- -0.292 0.713 -0.345 RESID 95 (Q): ----- -0.028 ----- -2.493 0.414 -0.273 RESID 96 (I): ----- -0.592 ----- -0.783 0.781 0.358 RESID 97 (P): ----- -0.386 ----- -0.767 -0.906 ----- RESID 98 (V): ----- -0.483 ----- -0.376 -0.384 0.219 RESID 99 (V): ----- -0.145 ----- -1.761 0.470 0.052 RESID 100 (E): ----- -0.238 ----- -0.797 -1.060 0.368 RESID 101 (V): ----- -0.470 ----- -0.002 -2.295 -0.067 RESID 102 (D): ----- -0.773 ----- -0.206 -2.798 -0.321 RESID 103 (E): ----- -0.624 ----- -0.035 -1.071 -0.353 RESID 104 (L): ----- -0.186 ----- -1.820 -0.459 -0.180 RESID 105 (P): ----- -0.331 ----- -0.764 -0.602 ----- RESID 106 (E): ----- -0.341 ----- 0.079 0.154 -0.161 RESID 107 (G): ----- ----- ----- -0.792 ----- ----- RESID 108 (Y): ----- -0.772 ----- -0.159 -1.380 -0.689 RESID 109 (D): ----- -0.379 ----- -0.380 -0.580 -0.831 RESID 110 (R): ----- -0.761 ----- 0.691 -2.715 -0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 115 Average Difference: 0.377 +/- 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: 1.339 ppm Count: 105 Average Difference: -0.220 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 99 Average Difference: 0.817 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 101 Average Difference: 0.021 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.135 -0.338 RESID 4 (F): CA 61.056 61.056 61.243 -0.187 RESID 4 (F): CB 39.377 39.377 38.976 0.401 RESID 4 (F): H 8.185 8.185 8.437 -0.252 RESID 5 (E): HA 3.762 3.762 4.306 -0.544 RESID 5 (E): CA 58.630 58.630 58.909 -0.279 RESID 5 (E): CB 28.448 28.448 29.113 -0.665 RESID 5 (E): H 7.851 7.851 8.993 -1.142 RESID 6 (K): HA 3.870 3.870 4.016 -0.146 RESID 6 (K): CA 58.668 58.668 59.751 -1.083 RESID 6 (K): CB 31.571 31.571 32.232 -0.661 RESID 6 (K): H 7.857 7.857 7.369 0.488 RESID 7 (Q): HA 3.859 3.859 4.047 -0.188 RESID 7 (Q): CA 57.900 57.900 58.139 -0.238 RESID 7 (Q): CB 27.345 27.345 28.559 -1.214 RESID 7 (Q): H 8.147 8.147 7.545 0.602 RESID 8 (K): HA 3.451 3.451 4.489 -1.038 RESID 8 (K): CA 59.742 59.742 58.764 0.978 RESID 8 (K): CB 31.094 31.094 32.477 -1.383 RESID 8 (K): H 8.088 8.088 7.324 0.764 RESID 9 (E): HA 3.885 3.885 4.263 -0.378 RESID 9 (E): CA 58.412 58.412 58.861 -0.449 RESID 9 (E): CB 28.592 28.592 29.742 -1.150 RESID 9 (E): H 8.082 8.082 8.029 0.053 RESID 10 (Q): HA 3.936 3.936 4.217 -0.281 RESID 10 (Q): CA 58.261 58.261 57.289 0.972 RESID 10 (Q): CB 27.478 27.478 28.640 -1.162 RESID 10 (Q): H 8.115 8.115 8.262 -0.147 RESID 11 (G): CA 47.285 47.285 44.706 2.579 RESID 11 (G): H 8.306 8.306 7.836 0.470 RESID 12 (N): HA 4.344 4.344 4.830 -0.486 RESID 12 (N): CA 54.928 54.928 55.630 -0.702 RESID 12 (N): CB 36.428 36.428 38.587 -2.159 RESID 12 (N): H 8.516 8.516 8.012 0.504 RESID 13 (S): HA 4.071 4.071 4.387 -0.316 RESID 13 (S): CA 61.067 61.067 60.494 0.573 RESID 13 (S): CB 62.038 62.038 63.149 -1.111 RESID 13 (S): H 8.292 8.292 8.206 0.086 RESID 14 (L): HA 3.789 3.789 4.070 -0.281 RESID 14 (L): CA 57.578 57.578 57.505 0.073 RESID 14 (L): CB 40.268 40.268 41.704 -1.436 RESID 14 (L): H 7.906 7.906 7.785 0.121 RESID 15 (F): HA 3.452 3.452 4.369 -0.917 RESID 15 (F): CA 61.929 61.929 60.324 1.605 RESID 15 (F): CB 39.374 39.374 39.364 0.010 RESID 15 (F): H 8.761 8.761 8.082 0.679 RESID 16 (K): HA 3.830 3.830 4.169 -0.339 RESID 16 (K): CA 58.832 58.832 56.420 2.412 RESID 16 (K): CB 31.824 31.824 32.599 -0.775 RESID 16 (K): H 8.283 8.283 7.796 0.487 RESID 17 (Q): HA 4.016 4.016 4.238 -0.222 RESID 17 (Q): CA 55.409 55.409 56.950 -1.541 RESID 17 (Q): CB 29.972 29.972 29.254 0.718 RESID 17 (Q): H 7.205 7.205 7.570 -0.365 RESID 18 (G): CA 43.590 43.590 44.955 -1.365 RESID 18 (G): H 7.432 7.432 8.085 -0.653 RESID 19 (L): HA 4.140 4.140 4.566 -0.426 RESID 19 (L): CA 51.818 51.818 53.014 -1.196 RESID 19 (L): CB 38.032 38.032 40.885 -2.853 RESID 19 (L): H 7.400 7.400 7.226 0.174 RESID 20 (Y): HA 3.874 3.874 4.235 -0.361 RESID 20 (Y): CA 60.991 60.991 60.706 0.285 RESID 20 (Y): CB 37.343 37.343 37.383 -0.040 RESID 20 (Y): H 6.471 6.471 7.643 -1.172 RESID 21 (R): HA 3.649 3.649 4.029 -0.380 RESID 21 (R): CA 58.639 58.639 58.566 0.074 RESID 21 (R): CB 27.920 27.920 29.372 -1.452 RESID 21 (R): H 8.824 8.824 8.443 0.381 RESID 22 (E): HA 3.723 3.723 4.186 -0.463 RESID 22 (E): CA 59.653 59.653 58.586 1.067 RESID 22 (E): CB 27.626 27.626 29.300 -1.674 RESID 22 (E): H 9.162 9.162 8.281 0.881 RESID 23 (A): HA 3.502 3.502 3.976 -0.474 RESID 23 (A): CA 55.223 55.223 54.476 0.747 RESID 23 (A): CB 16.661 16.661 18.293 -1.632 RESID 23 (A): H 8.175 8.175 7.717 0.458 RESID 24 (V): HA 3.131 3.131 3.795 -0.664 RESID 24 (V): CA 67.992 67.992 65.791 2.201 RESID 24 (V): CB 30.527 30.527 31.499 -0.972 RESID 24 (V): H 8.104 8.104 7.762 0.342 RESID 25 (H): HA 4.250 4.250 4.425 -0.175 RESID 25 (H): CA 59.103 59.103 58.690 0.414 RESID 25 (H): CB 29.241 29.241 28.822 0.419 RESID 25 (H): H 7.151 7.151 8.172 -1.021 RESID 26 (C): HA 3.869 3.869 4.438 -0.569 RESID 26 (C): CA 62.417 62.417 58.824 3.593 RESID 26 (C): CB 25.995 25.995 29.137 -3.142 RESID 26 (C): H 7.127 7.127 7.162 -0.035 RESID 27 (Y): HA 4.278 4.278 4.528 -0.250 RESID 27 (Y): CA 57.449 57.449 56.859 0.590 RESID 27 (Y): CB 35.722 35.722 38.680 -2.958 RESID 27 (Y): H 8.349 8.349 7.412 0.937 RESID 28 (D): HA 4.281 4.281 4.337 -0.056 RESID 28 (D): CA 57.195 57.195 56.456 0.739 RESID 28 (D): CB 39.993 39.993 40.758 -0.765 RESID 28 (D): H 9.039 9.039 8.018 1.022 RESID 29 (Q): HA 3.828 3.828 4.114 -0.286 RESID 29 (Q): CA 57.354 57.354 58.119 -0.765 RESID 29 (Q): CB 27.411 27.411 27.669 -0.258 RESID 29 (Q): H 7.158 7.158 8.620 -1.462 RESID 30 (L): HA 3.793 3.793 3.891 -0.098 RESID 30 (L): CA 56.887 56.887 56.495 0.392 RESID 30 (L): CB 39.013 39.013 40.462 -1.449 RESID 30 (L): H 7.275 7.275 7.259 0.016 RESID 31 (I): HA 3.123 3.123 3.797 -0.674 RESID 31 (I): CA 64.236 64.236 63.564 0.672 RESID 31 (I): CB 37.988 37.988 37.560 0.428 RESID 31 (I): H 7.116 7.116 7.135 -0.019 RESID 32 (T): HA 3.595 3.595 4.325 -0.730 RESID 32 (T): CA 65.195 65.195 63.895 1.300 RESID 32 (T): CB 68.221 68.221 69.398 -1.177 RESID 32 (T): H 7.612 7.612 7.436 0.176 RESID 33 (A): HA 4.014 4.014 4.549 -0.535 RESID 33 (A): CA 54.048 54.048 53.218 0.830 RESID 33 (A): CB 19.326 19.326 20.504 -1.178 RESID 33 (A): H 7.474 7.474 7.536 -0.062 RESID 34 (Q): HA 4.608 4.608 4.733 -0.125 RESID 34 (Q): CB 29.500 29.500 29.042 0.458 RESID 34 (Q): H 7.800 7.800 8.188 -0.388 RESID 35 (P): HA 4.579 4.579 4.339 0.240 RESID 35 (P): CA 63.794 63.794 63.968 -0.174 RESID 35 (P): CB 31.466 31.466 32.129 -0.663 RESID 36 (Q): HA 3.074 3.074 3.590 -0.516 RESID 36 (Q): CA 53.509 53.509 55.947 -2.438 RESID 36 (Q): CB 26.480 26.480 27.916 -1.436 RESID 36 (Q): H 8.157 8.157 8.418 -0.261 RESID 37 (N): HA 4.894 4.894 4.953 -0.059 RESID 37 (N): CA 48.566 48.566 50.849 -2.283 RESID 37 (N): CB 39.206 39.206 41.094 -1.888 RESID 37 (N): H 7.607 7.607 7.108 0.499 RESID 38 (P): HA 4.365 4.365 4.538 -0.173 RESID 38 (P): CA 63.962 63.962 64.391 -0.429 RESID 38 (P): CB 32.142 32.142 32.061 0.081 RESID 39 (V): HA 3.408 3.408 3.832 -0.424 RESID 39 (V): CA 65.809 65.809 65.967 -0.158 RESID 39 (V): CB 31.405 31.405 30.814 0.591 RESID 39 (V): H 8.046 8.046 8.082 -0.036 RESID 40 (G): CA 48.097 48.097 46.624 1.473 RESID 40 (G): H 7.179 7.179 8.375 -1.196 RESID 41 (Y): HA 3.681 3.681 4.850 -1.169 RESID 41 (Y): CA 60.760 60.760 55.578 5.182 RESID 41 (Y): CB 37.261 37.261 37.953 -0.692 RESID 41 (Y): H 6.239 6.239 7.767 -1.528 RESID 42 (S): HA 3.677 3.677 4.629 -0.952 RESID 42 (S): CA 60.490 60.490 58.029 2.461 RESID 42 (S): CB 63.130 63.130 63.574 -0.444 RESID 42 (S): H 7.655 7.655 7.949 -0.294 RESID 43 (N): HA 3.737 3.737 4.444 -0.707 RESID 43 (N): CA 54.810 54.810 53.765 1.045 RESID 43 (N): CB 33.790 33.790 38.823 -5.033 RESID 43 (N): H 7.880 7.880 7.763 0.117 RESID 44 (K): HA 3.680 3.680 4.199 -0.519 RESID 44 (K): CA 60.631 60.631 59.561 1.070 RESID 44 (K): CB 32.881 32.881 32.524 0.357 RESID 44 (K): H 7.899 7.899 7.873 0.026 RESID 45 (A): HA 3.671 3.671 4.249 -0.578 RESID 45 (A): CA 55.492 55.492 53.743 1.749 RESID 45 (A): CB 18.800 18.800 18.144 0.656 RESID 45 (A): H 8.355 8.355 8.286 0.069 RESID 46 (M): HA 3.982 3.982 4.541 -0.559 RESID 46 (M): CA 57.400 57.400 54.737 2.663 RESID 46 (M): CB 32.464 32.464 34.035 -1.571 RESID 46 (M): H 7.288 7.288 7.242 0.046 RESID 47 (A): HA 4.009 4.009 4.470 -0.461 RESID 47 (A): CA 55.099 55.099 52.409 2.690 RESID 47 (A): CB 18.343 18.343 20.636 -2.293 RESID 47 (A): H 7.511 7.511 7.466 0.045 RESID 48 (L): HA 3.731 3.731 4.158 -0.427 RESID 48 (L): CA 57.358 57.358 56.516 0.842 RESID 48 (L): CB 40.440 40.440 43.167 -2.727 RESID 48 (L): H 8.337 8.337 8.032 0.305 RESID 49 (I): HA 3.084 3.084 3.294 -0.210 RESID 49 (I): CA 65.816 65.816 64.211 1.605 RESID 49 (I): CB 37.182 37.182 37.050 0.132 RESID 49 (I): H 8.210 8.210 7.540 0.670 RESID 50 (K): HA 3.649 3.649 3.997 -0.348 RESID 50 (K): CA 56.053 56.053 57.728 -1.675 RESID 50 (K): CB 28.625 28.625 31.381 -2.756 RESID 50 (K): H 7.042 7.042 8.141 -1.099 RESID 51 (L): HA 4.015 4.015 4.581 -0.566 RESID 51 (L): CA 54.387 54.387 54.530 -0.143 RESID 51 (L): CB 43.192 43.192 43.343 -0.150 RESID 51 (L): H 6.940 6.940 7.147 -0.207 RESID 52 (G): CA 44.130 44.130 45.448 -1.318 RESID 52 (G): H 7.478 7.478 7.739 -0.261 RESID 53 (E): HA 4.282 4.282 4.340 -0.058 RESID 53 (E): CA 53.077 53.077 54.573 -1.496 RESID 53 (E): CB 26.912 26.912 27.537 -0.625 RESID 53 (E): H 7.574 7.574 8.148 -0.574 RESID 54 (Y): HA 3.784 3.784 4.112 -0.328 RESID 54 (Y): CA 60.966 60.966 61.946 -0.980 RESID 54 (Y): CB 37.351 37.351 37.934 -0.583 RESID 54 (Y): H 6.775 6.775 8.062 -1.287 RESID 55 (T): HA 3.736 3.736 3.994 -0.258 RESID 55 (T): CA 66.526 66.526 66.358 0.168 RESID 55 (T): CB 67.280 67.280 68.200 -0.920 RESID 55 (T): H 8.439 8.439 8.589 -0.150 RESID 56 (Q): HA 3.994 3.994 4.471 -0.477 RESID 56 (Q): CA 58.469 58.469 55.990 2.479 RESID 56 (Q): CB 28.614 28.614 29.138 -0.524 RESID 56 (Q): H 8.211 8.211 8.107 0.104 RESID 57 (A): HA 3.676 3.676 4.554 -0.878 RESID 57 (A): CA 54.841 54.841 53.347 1.494 RESID 57 (A): CB 18.034 18.034 20.676 -2.642 RESID 57 (A): H 8.172 8.172 7.806 0.366 RESID 58 (I): HA 3.193 3.193 3.585 -0.392 RESID 58 (I): CA 66.031 66.031 66.034 -0.003 RESID 58 (I): CB 38.064 38.064 38.110 -0.046 RESID 58 (I): H 8.283 8.283 8.781 -0.498 RESID 59 (Q): HA 3.726 3.726 4.022 -0.296 RESID 59 (Q): CA 58.242 58.242 58.768 -0.526 RESID 59 (Q): CB 27.488 27.488 28.447 -0.959 RESID 59 (Q): H 7.157 7.157 7.970 -0.813 RESID 60 (M): HA 4.466 4.466 4.462 0.004 RESID 60 (M): CA 56.520 56.520 58.370 -1.850 RESID 60 (M): CB 34.633 34.633 32.419 2.214 RESID 60 (M): H 8.088 8.088 7.882 0.206 RESID 61 (C): HA 3.921 3.921 4.163 -0.242 RESID 61 (C): CA 63.386 63.386 63.027 0.359 RESID 61 (C): CB 27.292 27.292 27.560 -0.268 RESID 61 (C): H 8.384 8.384 8.305 0.079 RESID 62 (Q): HA 3.717 3.717 4.083 -0.366 RESID 62 (Q): CA 58.400 58.400 58.119 0.281 RESID 62 (Q): CB 27.400 27.400 28.336 -0.936 RESID 62 (Q): H 8.274 8.274 7.875 0.399 RESID 63 (Q): HA 3.517 3.517 4.275 -0.758 RESID 63 (Q): CA 58.183 58.183 56.615 1.568 RESID 63 (Q): CB 27.937 27.937 29.138 -1.201 RESID 63 (Q): H 7.749 7.749 7.613 0.136 RESID 64 (G): CA 47.401 47.401 44.905 2.496 RESID 64 (G): H 8.029 8.029 7.397 0.632 RESID 65 (L): HA 3.910 3.910 4.031 -0.121 RESID 65 (L): CA 56.300 56.300 55.957 0.343 RESID 65 (L): CB 41.395 41.395 41.703 -0.308 RESID 65 (L): H 7.908 7.908 7.559 0.349 RESID 66 (R): HA 3.649 3.649 3.865 -0.216 RESID 66 (R): CA 57.624 57.624 57.351 0.273 RESID 66 (R): CB 28.748 28.748 29.414 -0.666 RESID 66 (R): H 6.974 6.974 7.889 -0.915 RESID 67 (Y): HA 4.709 4.709 4.650 0.059 RESID 67 (Y): CB 38.621 38.621 39.446 -0.825 RESID 67 (Y): H 7.069 7.069 7.416 -0.347 RESID 68 (T): HA 4.370 4.370 4.628 -0.258 RESID 68 (T): CA 59.524 59.524 61.515 -1.991 RESID 68 (T): CB 69.067 69.067 69.410 -0.343 RESID 68 (T): H 7.041 7.041 7.328 -0.287 RESID 69 (S): HA 4.317 4.317 4.382 -0.065 RESID 69 (S): CA 58.836 58.836 59.858 -1.022 RESID 69 (S): CB 63.332 63.332 62.922 0.410 RESID 70 (T): HA 4.321 4.321 4.450 -0.129 RESID 70 (T): CA 60.639 60.639 60.836 -0.197 RESID 70 (T): CB 69.491 69.491 70.372 -0.881 RESID 70 (T): H 7.816 7.816 7.244 0.572 RESID 71 (A): HA 3.999 3.999 4.196 -0.197 RESID 71 (A): CA 53.708 53.708 54.158 -0.450 RESID 71 (A): CB 18.000 18.000 18.667 -0.667 RESID 71 (A): H 8.433 8.433 8.728 -0.295 RESID 72 (E): HA 3.968 3.968 3.964 0.004 RESID 72 (E): CA 57.354 57.354 57.712 -0.358 RESID 72 (E): CB 28.943 28.943 29.020 -0.077 RESID 72 (E): H 8.197 8.197 7.913 0.284 RESID 73 (H): HA 4.850 4.850 4.875 -0.025 RESID 73 (H): CA 55.123 55.123 54.694 0.429 RESID 73 (H): CB 30.987 30.987 30.268 0.719 RESID 73 (H): H 7.525 7.525 7.586 -0.061 RESID 74 (V): HA 3.510 3.510 3.709 -0.199 RESID 74 (V): CA 66.156 66.156 65.465 0.691 RESID 74 (V): CB 31.186 31.186 32.077 -0.891 RESID 74 (V): H 7.204 7.204 7.422 -0.218 RESID 75 (A): HA 4.101 4.101 4.161 -0.060 RESID 75 (A): CA 54.500 54.500 54.389 0.111 RESID 75 (A): CB 17.282 17.282 18.651 -1.369 RESID 75 (A): H 8.494 8.494 8.144 0.350 RESID 76 (I): HA 3.864 3.864 3.773 0.091 RESID 76 (I): CA 62.100 62.100 64.016 -1.916 RESID 76 (I): CB 37.072 37.072 37.503 -0.431 RESID 76 (I): H 7.972 7.972 7.899 0.073 RESID 77 (R): HA 3.734 3.734 4.057 -0.323 RESID 77 (R): CA 59.732 59.732 58.883 0.849 RESID 77 (R): CB 29.800 29.800 30.333 -0.533 RESID 77 (R): H 8.540 8.540 8.713 -0.173 RESID 78 (S): HA 4.096 4.096 4.637 -0.541 RESID 78 (S): CA 61.213 61.213 59.012 2.201 RESID 78 (S): CB 62.023 62.023 64.726 -2.703 RESID 78 (S): H 7.689 7.689 8.025 -0.336 RESID 79 (K): HA 3.998 3.998 4.372 -0.374 RESID 79 (K): CA 58.682 58.682 57.687 0.995 RESID 79 (K): CB 31.678 31.678 32.392 -0.714 RESID 79 (K): H 7.328 7.328 7.737 -0.409 RESID 80 (L): HA 3.699 3.699 4.320 -0.621 RESID 80 (L): CA 58.230 58.230 56.198 2.032 RESID 80 (L): CB 42.289 42.289 41.548 0.741 RESID 80 (L): H 8.470 8.470 7.718 0.752 RESID 81 (Q): HA 3.699 3.699 4.295 -0.596 RESID 81 (Q): CA 58.309 58.309 57.515 0.794 RESID 81 (Q): CB 27.518 27.518 29.648 -2.130 RESID 81 (Q): H 8.381 8.381 7.866 0.515 RESID 82 (Y): HA 4.130 4.130 4.150 -0.020 RESID 82 (Y): CA 60.304 60.304 61.876 -1.572 RESID 82 (Y): CB 37.712 37.712 38.644 -0.932 RESID 82 (Y): H 7.824 7.824 8.140 -0.316 RESID 83 (R): HA 3.709 3.709 3.952 -0.243 RESID 83 (R): CA 59.682 59.682 57.968 1.714 RESID 83 (R): CB 29.429 29.429 29.523 -0.094 RESID 83 (R): H 8.180 8.180 8.166 0.014 RESID 84 (L): HA 3.715 3.715 4.181 -0.466 RESID 84 (L): CA 58.135 58.135 57.250 0.885 RESID 84 (L): CB 41.274 41.274 41.962 -0.688 RESID 84 (L): H 8.215 8.215 8.267 -0.052 RESID 85 (E): HA 3.720 3.720 4.273 -0.553 RESID 85 (E): CA 58.286 58.286 57.706 0.580 RESID 85 (E): CB 28.528 28.528 29.909 -1.381 RESID 85 (E): H 7.620 7.620 7.739 -0.119 RESID 86 (L): HA 3.663 3.663 4.434 -0.771 RESID 86 (L): CA 57.238 57.238 54.906 2.332 RESID 86 (L): CB 41.900 41.900 43.029 -1.129 RESID 86 (L): H 8.034 8.034 7.280 0.754 RESID 87 (A): HA 3.694 3.694 3.738 -0.044 RESID 87 (A): CA 54.700 54.700 55.035 -0.335 RESID 87 (A): CB 18.314 18.314 18.514 -0.200 RESID 87 (A): H 8.166 8.166 8.335 -0.169 RESID 88 (Q): HA 3.731 3.731 4.100 -0.369 RESID 88 (Q): CA 58.273 58.273 56.546 1.727 RESID 88 (Q): CB 28.090 28.090 28.598 -0.508 RESID 88 (Q): H 8.568 8.568 8.134 0.434 RESID 89 (G): CA 45.466 45.466 44.980 0.486 RESID 89 (G): H 7.812 7.812 7.568 0.244 RESID 90 (A): HA 3.703 3.703 4.489 -0.786 RESID 90 (A): CA 52.478 52.478 52.682 -0.204 RESID 90 (A): CB 16.691 16.691 19.412 -2.721 RESID 90 (A): H 7.135 7.135 7.524 -0.389 RESID 91 (V): HA 3.766 3.766 3.970 -0.204 RESID 91 (V): CA 62.858 62.858 63.788 -0.930 RESID 91 (V): CB 31.648 31.648 31.956 -0.308 RESID 91 (V): H 7.126 7.126 7.613 -0.487 RESID 92 (G): CA 44.736 44.736 44.641 0.095 RESID 92 (G): H 7.880 7.880 8.311 -0.431 RESID 93 (S): HA 4.279 4.279 4.773 -0.494 RESID 93 (S): CA 57.702 57.702 57.550 0.152 RESID 93 (S): CB 63.305 63.305 66.129 -2.824 RESID 93 (S): H 7.912 7.912 7.676 0.236 RESID 94 (V): HA 3.956 3.956 4.418 -0.462 RESID 94 (V): CA 61.657 61.657 62.222 -0.565 RESID 94 (V): CB 31.967 31.967 32.943 -0.976 RESID 94 (V): H 7.912 7.912 8.440 -0.528 RESID 95 (Q): HA 4.144 4.144 4.617 -0.473 RESID 95 (Q): CA 54.802 54.802 55.881 -1.079 RESID 95 (Q): CB 28.880 28.880 29.165 -0.285 RESID 95 (Q): H 8.227 8.227 8.738 -0.511 RESID 96 (I): HA 4.113 4.113 4.887 -0.774 RESID 96 (I): CA 57.053 57.053 58.545 -1.492 RESID 96 (I): CB 40.083 40.083 40.349 -0.266 RESID 96 (I): H 7.718 7.718 7.902 -0.184 RESID 97 (P): HA 4.219 4.219 4.615 -0.397 RESID 97 (P): CA 62.447 62.447 62.636 -0.189 RESID 97 (P): CB 31.535 31.535 33.660 -2.125 RESID 98 (V): HA 3.870 3.870 4.365 -0.495 RESID 98 (V): CA 61.853 61.853 62.324 -0.471 RESID 98 (V): CB 32.192 32.192 32.627 -0.435 RESID 98 (V): H 8.101 8.101 7.831 0.270 RESID 99 (V): HA 3.849 3.849 4.193 -0.344 RESID 99 (V): CA 61.812 61.812 62.833 -1.021 RESID 99 (V): CB 32.000 32.000 31.285 0.715 RESID 99 (V): H 8.060 8.060 7.932 0.128 RESID 100 (E): HA 4.136 4.136 4.406 -0.270 RESID 100 (E): CA 55.528 55.528 55.914 -0.386 RESID 100 (E): CB 29.797 29.797 30.782 -0.985 RESID 100 (E): H 8.361 8.361 8.088 0.273 RESID 101 (V): HA 3.872 3.872 4.358 -0.486 RESID 101 (V): CA 61.631 61.631 61.636 -0.005 RESID 101 (V): CB 32.400 32.400 34.293 -1.893 RESID 101 (V): H 8.056 8.056 8.109 -0.053 RESID 102 (D): HA 4.355 4.355 5.092 -0.737 RESID 102 (D): CA 53.748 53.748 53.818 -0.070 RESID 102 (D): CB 40.455 40.455 43.201 -2.746 RESID 102 (D): H 8.182 8.182 8.707 -0.525 RESID 103 (E): HA 4.037 4.037 4.854 -0.817 RESID 103 (E): CA 55.437 55.437 55.208 0.229 RESID 103 (E): CB 29.852 29.852 32.593 -2.741 RESID 103 (E): H 8.059 8.059 8.454 -0.395 RESID 104 (L): HA 4.294 4.294 4.741 -0.447 RESID 104 (L): CA 52.196 52.196 52.908 -0.712 RESID 104 (L): CB 40.990 40.990 42.749 -1.759 RESID 104 (L): H 8.093 8.093 8.285 -0.192 RESID 105 (P): HA 4.174 4.174 4.532 -0.358 RESID 105 (P): CA 62.294 62.294 63.037 -0.743 RESID 105 (P): CB 31.442 31.442 32.011 -0.570 RESID 106 (E): HA 3.959 3.959 4.240 -0.281 RESID 106 (E): CA 56.725 56.725 57.237 -0.512 RESID 106 (E): CB 29.294 29.294 28.645 0.648 RESID 106 (E): H 8.400 8.400 8.559 -0.159 RESID 107 (G): CA 44.648 44.648 44.819 -0.171 RESID 108 (Y): HA 4.193 4.193 4.592 -0.399 RESID 108 (Y): CA 57.802 57.802 56.415 1.387 RESID 108 (Y): CB 38.204 38.204 38.626 -0.422 RESID 108 (Y): H 7.696 7.696 7.755 -0.059 RESID 109 (D): HA 4.312 4.312 4.491 -0.179 RESID 109 (D): CA 53.112 53.112 55.994 -2.882 RESID 109 (D): CB 40.552 40.552 40.538 0.014 RESID 109 (D): H 8.168 8.168 8.956 -0.788 RESID 110 (R): HA 4.015 4.015 4.419 -0.404 RESID 110 (R): CA 56.033 56.033 55.275 0.758 RESID 110 (R): CB 29.558 29.558 31.532 -1.974 RESID 110 (R): H 8.164 8.164 7.739 0.425 N HA C CA CB H RESID 5 (E): ----- -0.544 ----- -0.279 -0.665 -1.142 RESID 6 (K): ----- -0.146 ----- -1.083 -0.661 0.488 RESID 7 (Q): ----- -0.188 ----- -0.238 -1.214 0.602 RESID 8 (K): ----- -1.038 ----- 0.978 -1.383 0.764 RESID 9 (E): ----- -0.378 ----- -0.449 -1.150 0.053 RESID 10 (Q): ----- -0.281 ----- 0.972 -1.162 -0.147 RESID 11 (G): ----- ----- ----- 2.579 ----- 0.470 RESID 12 (N): ----- -0.486 ----- -0.702 -2.159 0.504 RESID 13 (S): ----- -0.316 ----- 0.573 -1.111 0.086 RESID 14 (L): ----- -0.281 ----- 0.073 -1.436 0.121 RESID 15 (F): ----- -0.917 ----- 1.605 0.010 0.679 RESID 16 (K): ----- -0.339 ----- 2.412 -0.775 0.487 RESID 17 (Q): ----- -0.222 ----- -1.541 0.718 -0.365 RESID 18 (G): ----- ----- ----- -1.365 ----- -0.653 RESID 19 (L): ----- -0.426 ----- -1.196 -2.853 0.174 RESID 20 (Y): ----- -0.361 ----- 0.285 -0.040 -1.172 RESID 21 (R): ----- -0.380 ----- 0.074 -1.452 0.381 RESID 22 (E): ----- -0.463 ----- 1.067 -1.674 0.881 RESID 23 (A): ----- -0.474 ----- 0.747 -1.632 0.458 RESID 24 (V): ----- -0.664 ----- 2.201 -0.972 0.342 RESID 25 (H): ----- -0.175 ----- 0.414 0.419 -1.021 RESID 26 (C): ----- -0.569 ----- 3.593 -3.142 -0.035 RESID 27 (Y): ----- -0.250 ----- 0.590 -2.958 0.937 RESID 28 (D): ----- -0.056 ----- 0.739 -0.765 1.022 RESID 29 (Q): ----- -0.286 ----- -0.765 -0.258 -1.462 RESID 30 (L): ----- -0.098 ----- 0.392 -1.449 0.016 RESID 31 (I): ----- -0.674 ----- 0.672 0.428 -0.019 RESID 32 (T): ----- -0.730 ----- 1.300 -1.177 0.176 RESID 33 (A): ----- -0.535 ----- 0.830 -1.178 -0.062 RESID 34 (Q): ----- -0.125 ----- ----- 0.458 -0.388 RESID 35 (P): ----- 0.240 ----- -0.174 -0.663 ----- RESID 36 (Q): ----- -0.516 ----- -2.438 -1.436 -0.261 RESID 37 (N): ----- -0.059 ----- -2.283 -1.888 0.499 RESID 38 (P): ----- -0.173 ----- -0.429 0.081 ----- RESID 39 (V): ----- -0.424 ----- -0.158 0.591 -0.036 RESID 40 (G): ----- ----- ----- 1.473 ----- -1.196 RESID 41 (Y): ----- -1.169 ----- 5.182 -0.692 -1.528 RESID 42 (S): ----- -0.952 ----- 2.461 -0.444 -0.294 RESID 43 (N): ----- -0.707 ----- 1.045 -5.033 0.117 RESID 44 (K): ----- -0.519 ----- 1.070 0.357 0.026 RESID 45 (A): ----- -0.578 ----- 1.749 0.656 0.069 RESID 46 (M): ----- -0.559 ----- 2.663 -1.571 0.046 RESID 47 (A): ----- -0.461 ----- 2.690 -2.293 0.045 RESID 48 (L): ----- -0.427 ----- 0.842 -2.727 0.305 RESID 49 (I): ----- -0.210 ----- 1.605 0.132 0.670 RESID 50 (K): ----- -0.348 ----- -1.675 -2.756 -1.099 RESID 51 (L): ----- -0.566 ----- -0.143 -0.150 -0.207 RESID 52 (G): ----- ----- ----- -1.318 ----- -0.261 RESID 53 (E): ----- -0.058 ----- -1.496 -0.625 -0.574 RESID 54 (Y): ----- -0.328 ----- -0.980 -0.583 -1.287 RESID 55 (T): ----- -0.258 ----- 0.168 -0.920 -0.150 RESID 56 (Q): ----- -0.477 ----- 2.479 -0.524 0.104 RESID 57 (A): ----- -0.878 ----- 1.494 -2.642 0.366 RESID 58 (I): ----- -0.392 ----- -0.003 -0.046 -0.498 RESID 59 (Q): ----- -0.296 ----- -0.526 -0.959 -0.813 RESID 60 (M): ----- 0.004 ----- -1.850 2.214 0.206 RESID 61 (C): ----- -0.242 ----- 0.359 -0.268 0.079 RESID 62 (Q): ----- -0.366 ----- 0.281 -0.936 0.399 RESID 63 (Q): ----- -0.758 ----- 1.568 -1.201 0.136 RESID 64 (G): ----- ----- ----- 2.496 ----- 0.632 RESID 65 (L): ----- -0.121 ----- 0.343 -0.308 0.349 RESID 66 (R): ----- -0.216 ----- 0.273 -0.666 -0.915 RESID 67 (Y): ----- 0.059 ----- ----- -0.825 -0.347 RESID 68 (T): ----- -0.258 ----- -1.991 -0.343 -0.287 RESID 69 (S): ----- -0.065 ----- -1.022 0.410 ----- RESID 70 (T): ----- -0.129 ----- -0.197 -0.881 0.572 RESID 71 (A): ----- -0.197 ----- -0.450 -0.667 -0.295 RESID 72 (E): ----- 0.004 ----- -0.358 -0.077 0.284 RESID 73 (H): ----- -0.025 ----- 0.429 0.719 -0.061 RESID 74 (V): ----- -0.199 ----- 0.691 -0.891 -0.218 RESID 75 (A): ----- -0.060 ----- 0.111 -1.369 0.350 RESID 76 (I): ----- 0.091 ----- -1.916 -0.431 0.073 RESID 77 (R): ----- -0.323 ----- 0.849 -0.533 -0.173 RESID 78 (S): ----- -0.541 ----- 2.201 -2.703 -0.336 RESID 79 (K): ----- -0.374 ----- 0.995 -0.714 -0.409 RESID 80 (L): ----- -0.621 ----- 2.032 0.741 0.752 RESID 81 (Q): ----- -0.596 ----- 0.794 -2.130 0.515 RESID 82 (Y): ----- -0.020 ----- -1.572 -0.932 -0.316 RESID 83 (R): ----- -0.243 ----- 1.714 -0.094 0.014 RESID 84 (L): ----- -0.466 ----- 0.885 -0.688 -0.052 RESID 85 (E): ----- -0.553 ----- 0.580 -1.381 -0.119 RESID 86 (L): ----- -0.771 ----- 2.332 -1.129 0.754 RESID 87 (A): ----- -0.044 ----- -0.335 -0.200 -0.169 RESID 88 (Q): ----- -0.369 ----- 1.727 -0.508 0.434 RESID 89 (G): ----- ----- ----- 0.486 ----- 0.244 RESID 90 (A): ----- -0.786 ----- -0.204 -2.721 -0.389 RESID 91 (V): ----- -0.204 ----- -0.930 -0.308 -0.487 RESID 92 (G): ----- ----- ----- 0.095 ----- -0.431 RESID 93 (S): ----- -0.494 ----- 0.152 -2.824 0.236 RESID 94 (V): ----- -0.462 ----- -0.565 -0.976 -0.528 RESID 95 (Q): ----- -0.473 ----- -1.079 -0.285 -0.511 RESID 96 (I): ----- -0.774 ----- -1.492 -0.266 -0.184 RESID 97 (P): ----- -0.397 ----- -0.189 -2.125 ----- RESID 98 (V): ----- -0.495 ----- -0.471 -0.435 0.270 RESID 99 (V): ----- -0.344 ----- -1.021 0.715 0.128 RESID 100 (E): ----- -0.270 ----- -0.386 -0.985 0.273 RESID 101 (V): ----- -0.486 ----- -0.005 -1.893 -0.053 RESID 102 (D): ----- -0.737 ----- -0.070 -2.746 -0.525 RESID 103 (E): ----- -0.817 ----- 0.229 -2.741 -0.395 RESID 104 (L): ----- -0.447 ----- -0.712 -1.759 -0.192 RESID 105 (P): ----- -0.358 ----- -0.743 -0.570 ----- RESID 106 (E): ----- -0.281 ----- -0.512 0.648 -0.159 RESID 107 (G): ----- ----- ----- -0.171 ----- ----- RESID 108 (Y): ----- -0.399 ----- 1.387 -0.422 -0.059 RESID 109 (D): ----- -0.179 ----- -2.882 0.014 -0.788 RESID 110 (R): ----- -0.404 ----- 0.758 -1.974 0.425 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 115 Average Difference: 0.402 +/- 0.287 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: 1.387 ppm Count: 105 Average Difference: -0.288 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 99 Average Difference: 0.913 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 101 Average Difference: 0.053 +/- 0.532 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.128 -0.331 RESID 4 (F): CA 61.056 61.056 61.145 -0.089 RESID 4 (F): CB 39.377 39.377 39.385 -0.008 RESID 4 (F): H 8.185 8.185 8.279 -0.094 RESID 5 (E): HA 3.762 3.762 4.407 -0.645 RESID 5 (E): CA 58.630 58.630 57.106 1.524 RESID 5 (E): CB 28.448 28.448 29.302 -0.854 RESID 5 (E): H 7.851 7.851 8.922 -1.071 RESID 6 (K): HA 3.870 3.870 4.445 -0.575 RESID 6 (K): CA 58.668 58.668 57.896 0.772 RESID 6 (K): CB 31.571 31.571 33.319 -1.748 RESID 6 (K): H 7.857 7.857 7.599 0.258 RESID 7 (Q): HA 3.859 3.859 4.035 -0.176 RESID 7 (Q): CA 57.900 57.900 58.049 -0.149 RESID 7 (Q): CB 27.345 27.345 28.798 -1.453 RESID 7 (Q): H 8.147 8.147 7.841 0.306 RESID 8 (K): HA 3.451 3.451 4.397 -0.946 RESID 8 (K): CA 59.742 59.742 58.473 1.269 RESID 8 (K): CB 31.094 31.094 32.457 -1.363 RESID 8 (K): H 8.088 8.088 7.486 0.602 RESID 9 (E): HA 3.885 3.885 4.417 -0.532 RESID 9 (E): CA 58.412 58.412 57.527 0.885 RESID 9 (E): CB 28.592 28.592 30.473 -1.881 RESID 9 (E): H 8.082 8.082 7.598 0.484 RESID 10 (Q): HA 3.936 3.936 4.200 -0.264 RESID 10 (Q): CA 58.261 58.261 57.849 0.413 RESID 10 (Q): CB 27.478 27.478 28.614 -1.136 RESID 10 (Q): H 8.115 8.115 8.486 -0.371 RESID 11 (G): CA 47.285 47.285 44.556 2.729 RESID 11 (G): H 8.306 8.306 8.236 0.070 RESID 12 (N): HA 4.344 4.344 4.840 -0.496 RESID 12 (N): CA 54.928 54.928 55.588 -0.660 RESID 12 (N): CB 36.428 36.428 38.607 -2.179 RESID 12 (N): H 8.516 8.516 7.982 0.534 RESID 13 (S): HA 4.071 4.071 4.360 -0.289 RESID 13 (S): CA 61.067 61.067 60.374 0.693 RESID 13 (S): CB 62.038 62.038 63.182 -1.144 RESID 13 (S): H 8.292 8.292 8.200 0.092 RESID 14 (L): HA 3.789 3.789 4.046 -0.257 RESID 14 (L): CA 57.578 57.578 57.366 0.212 RESID 14 (L): CB 40.268 40.268 41.781 -1.513 RESID 14 (L): H 7.906 7.906 7.727 0.179 RESID 15 (F): HA 3.452 3.452 4.383 -0.931 RESID 15 (F): CA 61.929 61.929 60.207 1.722 RESID 15 (F): CB 39.374 39.374 39.370 0.004 RESID 15 (F): H 8.761 8.761 8.197 0.564 RESID 16 (K): HA 3.830 3.830 4.184 -0.354 RESID 16 (K): CA 58.832 58.832 56.397 2.435 RESID 16 (K): CB 31.824 31.824 32.631 -0.807 RESID 16 (K): H 8.283 8.283 7.765 0.518 RESID 17 (Q): HA 4.016 4.016 4.241 -0.225 RESID 17 (Q): CA 55.409 55.409 56.871 -1.462 RESID 17 (Q): CB 29.972 29.972 29.291 0.681 RESID 17 (Q): H 7.205 7.205 7.509 -0.304 RESID 18 (G): CA 43.590 43.590 44.904 -1.315 RESID 18 (G): H 7.432 7.432 7.996 -0.564 RESID 19 (L): HA 4.140 4.140 4.566 -0.426 RESID 19 (L): CA 51.818 51.818 52.955 -1.137 RESID 19 (L): CB 38.032 38.032 40.866 -2.834 RESID 19 (L): H 7.400 7.400 7.148 0.252 RESID 20 (Y): HA 3.874 3.874 4.235 -0.361 RESID 20 (Y): CA 60.991 60.991 61.060 -0.069 RESID 20 (Y): CB 37.343 37.343 37.394 -0.051 RESID 20 (Y): H 6.471 6.471 7.563 -1.092 RESID 21 (R): HA 3.649 3.649 4.019 -0.370 RESID 21 (R): CA 58.639 58.639 58.583 0.056 RESID 21 (R): CB 27.920 27.920 29.344 -1.424 RESID 21 (R): H 8.824 8.824 8.466 0.358 RESID 22 (E): HA 3.723 3.723 4.164 -0.441 RESID 22 (E): CA 59.653 59.653 58.655 0.998 RESID 22 (E): CB 27.626 27.626 29.270 -1.644 RESID 22 (E): H 9.162 9.162 8.257 0.905 RESID 23 (A): HA 3.502 3.502 3.995 -0.493 RESID 23 (A): CA 55.223 55.223 54.424 0.799 RESID 23 (A): CB 16.661 16.661 18.343 -1.683 RESID 23 (A): H 8.175 8.175 7.814 0.361 RESID 24 (V): HA 3.131 3.131 3.683 -0.552 RESID 24 (V): CA 67.992 67.992 66.123 1.869 RESID 24 (V): CB 30.527 30.527 31.993 -1.466 RESID 24 (V): H 8.104 8.104 7.776 0.328 RESID 25 (H): HA 4.250 4.250 4.438 -0.188 RESID 25 (H): CA 59.103 59.103 58.442 0.661 RESID 25 (H): CB 29.241 29.241 28.962 0.279 RESID 25 (H): H 7.151 7.151 8.210 -1.059 RESID 26 (C): HA 3.869 3.869 4.493 -0.624 RESID 26 (C): CA 62.417 62.417 58.684 3.732 RESID 26 (C): CB 25.995 25.995 29.180 -3.186 RESID 26 (C): H 7.127 7.127 7.168 -0.041 RESID 27 (Y): HA 4.278 4.278 4.498 -0.220 RESID 27 (Y): CA 57.449 57.449 57.168 0.281 RESID 27 (Y): CB 35.722 35.722 38.614 -2.892 RESID 27 (Y): H 8.349 8.349 7.319 1.030 RESID 28 (D): HA 4.281 4.281 4.353 -0.072 RESID 28 (D): CA 57.195 57.195 56.516 0.679 RESID 28 (D): CB 39.993 39.993 40.843 -0.850 RESID 28 (D): H 9.039 9.039 7.938 1.101 RESID 29 (Q): HA 3.828 3.828 4.111 -0.283 RESID 29 (Q): CA 57.354 57.354 58.141 -0.787 RESID 29 (Q): CB 27.411 27.411 27.667 -0.256 RESID 29 (Q): H 7.158 7.158 8.630 -1.472 RESID 30 (L): HA 3.793 3.793 3.989 -0.196 RESID 30 (L): CA 56.887 56.887 55.852 1.035 RESID 30 (L): CB 39.013 39.013 40.310 -1.297 RESID 30 (L): H 7.275 7.275 7.091 0.184 RESID 31 (I): HA 3.123 3.123 3.665 -0.542 RESID 31 (I): CA 64.236 64.236 63.686 0.550 RESID 31 (I): CB 37.988 37.988 37.332 0.656 RESID 31 (I): H 7.116 7.116 8.032 -0.916 RESID 32 (T): HA 3.595 3.595 4.285 -0.690 RESID 32 (T): CA 65.195 65.195 63.633 1.562 RESID 32 (T): CB 68.221 68.221 69.326 -1.105 RESID 32 (T): H 7.612 7.612 7.374 0.238 RESID 33 (A): HA 4.014 4.014 4.471 -0.457 RESID 33 (A): CA 54.048 54.048 52.999 1.049 RESID 33 (A): CB 19.326 19.326 20.379 -1.053 RESID 33 (A): H 7.474 7.474 7.327 0.147 RESID 34 (Q): HA 4.608 4.608 4.738 -0.130 RESID 34 (Q): CB 29.500 29.500 28.713 0.787 RESID 34 (Q): H 7.800 7.800 8.119 -0.319 RESID 35 (P): HA 4.579 4.579 4.180 0.399 RESID 35 (P): CA 63.794 63.794 63.727 0.067 RESID 35 (P): CB 31.466 31.466 32.105 -0.639 RESID 36 (Q): HA 3.074 3.074 3.675 -0.601 RESID 36 (Q): CA 53.509 53.509 56.767 -3.258 RESID 36 (Q): CB 26.480 26.480 27.896 -1.416 RESID 36 (Q): H 8.157 8.157 8.345 -0.188 RESID 37 (N): HA 4.894 4.894 4.988 -0.094 RESID 37 (N): CA 48.566 48.566 51.122 -2.556 RESID 37 (N): CB 39.206 39.206 41.041 -1.835 RESID 37 (N): H 7.607 7.607 7.027 0.580 RESID 38 (P): HA 4.365 4.365 4.750 -0.385 RESID 38 (P): CA 63.962 63.962 64.967 -1.005 RESID 38 (P): CB 32.142 32.142 32.185 -0.043 RESID 39 (V): HA 3.408 3.408 3.844 -0.436 RESID 39 (V): CA 65.809 65.809 64.371 1.438 RESID 39 (V): CB 31.405 31.405 31.711 -0.306 RESID 39 (V): H 8.046 8.046 8.133 -0.087 RESID 40 (G): CA 48.097 48.097 46.621 1.476 RESID 40 (G): H 7.179 7.179 7.771 -0.592 RESID 41 (Y): HA 3.681 3.681 4.640 -0.959 RESID 41 (Y): CA 60.760 60.760 58.134 2.626 RESID 41 (Y): CB 37.261 37.261 39.926 -2.665 RESID 41 (Y): H 6.239 6.239 7.876 -1.637 RESID 42 (S): HA 3.677 3.677 4.201 -0.524 RESID 42 (S): CA 60.490 60.490 60.589 -0.099 RESID 42 (S): CB 63.130 63.130 62.709 0.421 RESID 42 (S): H 7.655 7.655 8.277 -0.622 RESID 43 (N): HA 3.737 3.737 4.440 -0.703 RESID 43 (N): CA 54.810 54.810 53.895 0.915 RESID 43 (N): CB 33.790 33.790 38.514 -4.724 RESID 43 (N): H 7.880 7.880 7.953 -0.073 RESID 44 (K): HA 3.680 3.680 4.323 -0.643 RESID 44 (K): CA 60.631 60.631 59.385 1.246 RESID 44 (K): CB 32.881 32.881 32.609 0.272 RESID 44 (K): H 7.899 7.899 8.040 -0.141 RESID 45 (A): HA 3.671 3.671 4.236 -0.565 RESID 45 (A): CA 55.492 55.492 53.788 1.704 RESID 45 (A): CB 18.800 18.800 18.715 0.085 RESID 45 (A): H 8.355 8.355 8.100 0.255 RESID 46 (M): HA 3.982 3.982 4.631 -0.649 RESID 46 (M): CA 57.400 57.400 54.771 2.629 RESID 46 (M): CB 32.464 32.464 34.170 -1.706 RESID 46 (M): H 7.288 7.288 7.226 0.062 RESID 47 (A): HA 4.009 4.009 4.599 -0.590 RESID 47 (A): CA 55.099 55.099 52.674 2.425 RESID 47 (A): CB 18.343 18.343 19.982 -1.639 RESID 47 (A): H 7.511 7.511 7.416 0.095 RESID 48 (L): HA 3.731 3.731 4.116 -0.385 RESID 48 (L): CA 57.358 57.358 56.819 0.539 RESID 48 (L): CB 40.440 40.440 43.186 -2.746 RESID 48 (L): H 8.337 8.337 7.989 0.348 RESID 49 (I): HA 3.084 3.084 3.271 -0.187 RESID 49 (I): CA 65.816 65.816 64.207 1.609 RESID 49 (I): CB 37.182 37.182 37.030 0.152 RESID 49 (I): H 8.210 8.210 7.631 0.579 RESID 50 (K): HA 3.649 3.649 3.945 -0.296 RESID 50 (K): CA 56.053 56.053 57.704 -1.651 RESID 50 (K): CB 28.625 28.625 31.373 -2.748 RESID 50 (K): H 7.042 7.042 8.093 -1.051 RESID 51 (L): HA 4.015 4.015 4.552 -0.537 RESID 51 (L): CA 54.387 54.387 54.577 -0.190 RESID 51 (L): CB 43.192 43.192 43.398 -0.206 RESID 51 (L): H 6.940 6.940 7.110 -0.170 RESID 52 (G): CA 44.130 44.130 45.249 -1.119 RESID 52 (G): H 7.478 7.478 7.587 -0.109 RESID 53 (E): HA 4.282 4.282 4.315 -0.033 RESID 53 (E): CA 53.077 53.077 54.481 -1.404 RESID 53 (E): CB 26.912 26.912 27.922 -1.010 RESID 53 (E): H 7.574 7.574 8.120 -0.546 RESID 54 (Y): HA 3.784 3.784 4.100 -0.316 RESID 54 (Y): CA 60.966 60.966 61.967 -1.001 RESID 54 (Y): CB 37.351 37.351 38.039 -0.688 RESID 54 (Y): H 6.775 6.775 7.942 -1.167 RESID 55 (T): HA 3.736 3.736 4.080 -0.344 RESID 55 (T): CA 66.526 66.526 66.242 0.284 RESID 55 (T): CB 67.280 67.280 68.401 -1.121 RESID 55 (T): H 8.439 8.439 8.607 -0.168 RESID 56 (Q): HA 3.994 3.994 4.335 -0.341 RESID 56 (Q): CA 58.469 58.469 56.870 1.599 RESID 56 (Q): CB 28.614 28.614 28.386 0.228 RESID 56 (Q): H 8.211 8.211 7.822 0.389 RESID 57 (A): HA 3.676 3.676 4.253 -0.577 RESID 57 (A): CA 54.841 54.841 53.932 0.909 RESID 57 (A): CB 18.034 18.034 19.458 -1.424 RESID 57 (A): H 8.172 8.172 7.507 0.665 RESID 58 (I): HA 3.193 3.193 3.646 -0.453 RESID 58 (I): CA 66.031 66.031 64.709 1.322 RESID 58 (I): CB 38.064 38.064 37.637 0.427 RESID 58 (I): H 8.283 8.283 7.647 0.636 RESID 59 (Q): HA 3.726 3.726 4.145 -0.419 RESID 59 (Q): CA 58.242 58.242 57.841 0.401 RESID 59 (Q): CB 27.488 27.488 28.479 -0.991 RESID 59 (Q): H 7.157 7.157 8.249 -1.092 RESID 60 (M): HA 4.466 4.466 4.766 -0.300 RESID 60 (M): CA 56.520 56.520 55.709 0.811 RESID 60 (M): CB 34.633 34.633 34.526 0.107 RESID 60 (M): H 8.088 8.088 7.531 0.557 RESID 61 (C): HA 3.921 3.921 3.976 -0.055 RESID 61 (C): CA 63.386 63.386 63.328 0.058 RESID 61 (C): CB 27.292 27.292 28.070 -0.778 RESID 61 (C): H 8.384 8.384 7.795 0.589 RESID 62 (Q): HA 3.717 3.717 4.061 -0.344 RESID 62 (Q): CA 58.400 58.400 58.077 0.323 RESID 62 (Q): CB 27.400 27.400 28.337 -0.937 RESID 62 (Q): H 8.274 8.274 8.115 0.159 RESID 63 (Q): HA 3.517 3.517 4.355 -0.838 RESID 63 (Q): CA 58.183 58.183 55.666 2.518 RESID 63 (Q): CB 27.937 27.937 29.261 -1.324 RESID 63 (Q): H 7.749 7.749 7.205 0.544 RESID 64 (G): CA 47.401 47.401 45.060 2.341 RESID 64 (G): H 8.029 8.029 7.437 0.592 RESID 65 (L): HA 3.910 3.910 3.993 -0.083 RESID 65 (L): CA 56.300 56.300 56.041 0.259 RESID 65 (L): CB 41.395 41.395 41.669 -0.274 RESID 65 (L): H 7.908 7.908 7.957 -0.049 RESID 66 (R): HA 3.649 3.649 3.873 -0.224 RESID 66 (R): CA 57.624 57.624 56.968 0.656 RESID 66 (R): CB 28.748 28.748 29.437 -0.689 RESID 66 (R): H 6.974 6.974 7.791 -0.817 RESID 67 (Y): HA 4.709 4.709 4.708 0.001 RESID 67 (Y): CB 38.621 38.621 39.829 -1.208 RESID 67 (Y): H 7.069 7.069 7.547 -0.478 RESID 68 (T): HA 4.370 4.370 4.628 -0.258 RESID 68 (T): CA 59.524 59.524 61.181 -1.657 RESID 68 (T): CB 69.067 69.067 69.499 -0.432 RESID 68 (T): H 7.041 7.041 7.378 -0.337 RESID 69 (S): HA 4.317 4.317 4.347 -0.030 RESID 69 (S): CA 58.836 58.836 59.726 -0.890 RESID 69 (S): CB 63.332 63.332 62.864 0.468 RESID 70 (T): HA 4.321 4.321 4.411 -0.090 RESID 70 (T): CA 60.639 60.639 60.628 0.011 RESID 70 (T): CB 69.491 69.491 71.424 -1.933 RESID 70 (T): H 7.816 7.816 7.224 0.592 RESID 71 (A): HA 3.999 3.999 4.191 -0.192 RESID 71 (A): CA 53.708 53.708 54.212 -0.504 RESID 71 (A): CB 18.000 18.000 18.626 -0.626 RESID 71 (A): H 8.433 8.433 8.754 -0.321 RESID 72 (E): HA 3.968 3.968 3.964 0.004 RESID 72 (E): CA 57.354 57.354 57.781 -0.427 RESID 72 (E): CB 28.943 28.943 29.081 -0.137 RESID 72 (E): H 8.197 8.197 7.816 0.381 RESID 73 (H): HA 4.850 4.850 4.891 -0.041 RESID 73 (H): CA 55.123 55.123 54.714 0.409 RESID 73 (H): CB 30.987 30.987 30.225 0.762 RESID 73 (H): H 7.525 7.525 7.667 -0.142 RESID 74 (V): HA 3.510 3.510 3.717 -0.207 RESID 74 (V): CA 66.156 66.156 65.408 0.748 RESID 74 (V): CB 31.186 31.186 32.073 -0.887 RESID 74 (V): H 7.204 7.204 7.430 -0.226 RESID 75 (A): HA 4.101 4.101 4.119 -0.018 RESID 75 (A): CA 54.500 54.500 54.711 -0.211 RESID 75 (A): CB 17.282 17.282 18.633 -1.351 RESID 75 (A): H 8.494 8.494 8.183 0.311 RESID 76 (I): HA 3.864 3.864 3.745 0.119 RESID 76 (I): CA 62.100 62.100 64.084 -1.984 RESID 76 (I): CB 37.072 37.072 37.467 -0.395 RESID 76 (I): H 7.972 7.972 7.857 0.115 RESID 77 (R): HA 3.734 3.734 4.073 -0.339 RESID 77 (R): CA 59.732 59.732 58.783 0.948 RESID 77 (R): CB 29.800 29.800 30.371 -0.571 RESID 77 (R): H 8.540 8.540 8.664 -0.124 RESID 78 (S): HA 4.096 4.096 4.610 -0.514 RESID 78 (S): CA 61.213 61.213 59.184 2.029 RESID 78 (S): CB 62.023 62.023 65.243 -3.220 RESID 78 (S): H 7.689 7.689 8.049 -0.360 RESID 79 (K): HA 3.998 3.998 4.318 -0.320 RESID 79 (K): CA 58.682 58.682 57.912 0.770 RESID 79 (K): CB 31.678 31.678 32.335 -0.657 RESID 79 (K): H 7.328 7.328 8.142 -0.814 RESID 80 (L): HA 3.699 3.699 4.218 -0.519 RESID 80 (L): CA 58.230 58.230 57.493 0.737 RESID 80 (L): CB 42.289 42.289 41.748 0.541 RESID 80 (L): H 8.470 8.470 8.152 0.318 RESID 81 (Q): HA 3.699 3.699 4.058 -0.359 RESID 81 (Q): CA 58.309 58.309 58.418 -0.109 RESID 81 (Q): CB 27.518 27.518 28.242 -0.725 RESID 81 (Q): H 8.381 8.381 8.058 0.323 RESID 82 (Y): HA 4.130 4.130 4.205 -0.075 RESID 82 (Y): CA 60.304 60.304 61.503 -1.199 RESID 82 (Y): CB 37.712 37.712 38.398 -0.686 RESID 82 (Y): H 7.824 7.824 8.050 -0.226 RESID 83 (R): HA 3.709 3.709 3.973 -0.264 RESID 83 (R): CA 59.682 59.682 57.028 2.654 RESID 83 (R): CB 29.429 29.429 29.894 -0.465 RESID 83 (R): H 8.180 8.180 7.794 0.386 RESID 84 (L): HA 3.715 3.715 4.132 -0.417 RESID 84 (L): CA 58.135 58.135 57.602 0.533 RESID 84 (L): CB 41.274 41.274 42.041 -0.767 RESID 84 (L): H 8.215 8.215 7.595 0.620 RESID 85 (E): HA 3.720 3.720 4.230 -0.510 RESID 85 (E): CA 58.286 58.286 57.626 0.660 RESID 85 (E): CB 28.528 28.528 30.023 -1.496 RESID 85 (E): H 7.620 7.620 7.798 -0.178 RESID 86 (L): HA 3.663 3.663 4.444 -0.781 RESID 86 (L): CA 57.238 57.238 55.249 1.989 RESID 86 (L): CB 41.900 41.900 43.566 -1.666 RESID 86 (L): H 8.034 8.034 7.337 0.697 RESID 87 (A): HA 3.694 3.694 3.963 -0.269 RESID 87 (A): CA 54.700 54.700 54.832 -0.132 RESID 87 (A): CB 18.314 18.314 18.464 -0.150 RESID 87 (A): H 8.166 8.166 8.348 -0.182 RESID 88 (Q): HA 3.731 3.731 4.161 -0.430 RESID 88 (Q): CA 58.273 58.273 57.042 1.231 RESID 88 (Q): CB 28.090 28.090 28.707 -0.617 RESID 88 (Q): H 8.568 8.568 8.428 0.140 RESID 89 (G): CA 45.466 45.466 45.867 -0.401 RESID 89 (G): H 7.812 7.812 7.704 0.108 RESID 90 (A): HA 3.703 3.703 4.230 -0.527 RESID 90 (A): CA 52.478 52.478 53.930 -1.452 RESID 90 (A): CB 16.691 16.691 18.372 -1.681 RESID 90 (A): H 7.135 7.135 8.462 -1.327 RESID 91 (V): HA 3.766 3.766 3.899 -0.133 RESID 91 (V): CA 62.858 62.858 63.900 -1.042 RESID 91 (V): CB 31.648 31.648 31.205 0.443 RESID 91 (V): H 7.126 7.126 7.641 -0.515 RESID 92 (G): CA 44.736 44.736 44.329 0.407 RESID 92 (G): H 7.880 7.880 7.630 0.250 RESID 93 (S): HA 4.279 4.279 4.448 -0.169 RESID 93 (S): CA 57.702 57.702 59.327 -1.625 RESID 93 (S): CB 63.305 63.305 64.184 -0.879 RESID 93 (S): H 7.912 7.912 7.633 0.279 RESID 94 (V): HA 3.956 3.956 4.219 -0.263 RESID 94 (V): CA 61.657 61.657 62.904 -1.247 RESID 94 (V): CB 31.967 31.967 33.372 -1.405 RESID 94 (V): H 7.912 7.912 8.166 -0.254 RESID 95 (Q): HA 4.144 4.144 4.596 -0.452 RESID 95 (Q): CA 54.802 54.802 56.182 -1.380 RESID 95 (Q): CB 28.880 28.880 29.086 -0.206 RESID 95 (Q): H 8.227 8.227 8.702 -0.475 RESID 96 (I): HA 4.113 4.113 4.845 -0.732 RESID 96 (I): CA 57.053 57.053 58.668 -1.615 RESID 96 (I): CB 40.083 40.083 40.241 -0.158 RESID 96 (I): H 7.718 7.718 7.872 -0.154 RESID 97 (P): HA 4.219 4.219 4.672 -0.453 RESID 97 (P): CA 62.447 62.447 62.644 -0.197 RESID 97 (P): CB 31.535 31.535 34.660 -3.125 RESID 98 (V): HA 3.870 3.870 4.108 -0.238 RESID 98 (V): CA 61.853 61.853 62.992 -1.139 RESID 98 (V): CB 32.192 32.192 32.588 -0.396 RESID 98 (V): H 8.101 8.101 8.148 -0.047 RESID 99 (V): HA 3.849 3.849 4.237 -0.388 RESID 99 (V): CA 61.812 61.812 63.005 -1.194 RESID 99 (V): CB 32.000 32.000 31.476 0.524 RESID 99 (V): H 8.060 8.060 7.798 0.262 RESID 100 (E): HA 4.136 4.136 4.239 -0.102 RESID 100 (E): CA 55.528 55.528 56.231 -0.703 RESID 100 (E): CB 29.797 29.797 30.498 -0.702 RESID 100 (E): H 8.361 8.361 7.705 0.656 RESID 101 (V): HA 3.872 3.872 3.968 -0.096 RESID 101 (V): CA 61.631 61.631 63.883 -2.252 RESID 101 (V): CB 32.400 32.400 32.523 -0.122 RESID 101 (V): H 8.056 8.056 8.303 -0.247 RESID 102 (D): HA 4.355 4.355 4.877 -0.522 RESID 102 (D): CA 53.748 53.748 53.485 0.263 RESID 102 (D): CB 40.455 40.455 42.396 -1.941 RESID 102 (D): H 8.182 8.182 8.312 -0.130 RESID 103 (E): HA 4.037 4.037 4.911 -0.874 RESID 103 (E): CA 55.437 55.437 55.249 0.188 RESID 103 (E): CB 29.852 29.852 32.599 -2.747 RESID 103 (E): H 8.059 8.059 8.496 -0.437 RESID 104 (L): HA 4.294 4.294 4.796 -0.502 RESID 104 (L): CA 52.196 52.196 53.089 -0.893 RESID 104 (L): CB 40.990 40.990 43.072 -2.082 RESID 104 (L): H 8.093 8.093 8.312 -0.219 RESID 105 (P): HA 4.174 4.174 4.502 -0.328 RESID 105 (P): CA 62.294 62.294 62.885 -0.591 RESID 105 (P): CB 31.442 31.442 31.957 -0.515 RESID 106 (E): HA 3.959 3.959 4.190 -0.231 RESID 106 (E): CA 56.725 56.725 56.499 0.226 RESID 106 (E): CB 29.294 29.294 29.207 0.087 RESID 106 (E): H 8.400 8.400 8.494 -0.094 RESID 107 (G): CA 44.648 44.648 45.148 -0.500 RESID 108 (Y): HA 4.193 4.193 4.182 0.011 RESID 108 (Y): CA 57.802 57.802 58.826 -1.024 RESID 108 (Y): CB 38.204 38.204 37.386 0.818 RESID 108 (Y): H 7.696 7.696 7.984 -0.288 RESID 109 (D): HA 4.312 4.312 4.567 -0.255 RESID 109 (D): CA 53.112 53.112 53.724 -0.612 RESID 109 (D): CB 40.552 40.552 40.673 -0.121 RESID 109 (D): H 8.168 8.168 8.722 -0.554 RESID 110 (R): HA 4.015 4.015 3.351 0.664 RESID 110 (R): CA 56.033 56.033 57.175 -1.142 RESID 110 (R): CB 29.558 29.558 28.974 0.584 RESID 110 (R): H 8.164 8.164 7.200 0.964 N HA C CA CB H RESID 5 (E): ----- -0.645 ----- 1.524 -0.854 -1.071 RESID 6 (K): ----- -0.575 ----- 0.772 -1.748 0.258 RESID 7 (Q): ----- -0.176 ----- -0.149 -1.453 0.306 RESID 8 (K): ----- -0.946 ----- 1.269 -1.363 0.602 RESID 9 (E): ----- -0.532 ----- 0.885 -1.881 0.484 RESID 10 (Q): ----- -0.264 ----- 0.413 -1.136 -0.371 RESID 11 (G): ----- ----- ----- 2.729 ----- 0.070 RESID 12 (N): ----- -0.496 ----- -0.660 -2.179 0.534 RESID 13 (S): ----- -0.289 ----- 0.693 -1.144 0.092 RESID 14 (L): ----- -0.257 ----- 0.212 -1.513 0.179 RESID 15 (F): ----- -0.931 ----- 1.722 0.004 0.564 RESID 16 (K): ----- -0.354 ----- 2.435 -0.807 0.518 RESID 17 (Q): ----- -0.225 ----- -1.462 0.681 -0.304 RESID 18 (G): ----- ----- ----- -1.315 ----- -0.564 RESID 19 (L): ----- -0.426 ----- -1.137 -2.834 0.252 RESID 20 (Y): ----- -0.361 ----- -0.069 -0.051 -1.092 RESID 21 (R): ----- -0.370 ----- 0.056 -1.424 0.358 RESID 22 (E): ----- -0.441 ----- 0.998 -1.644 0.905 RESID 23 (A): ----- -0.493 ----- 0.799 -1.683 0.361 RESID 24 (V): ----- -0.552 ----- 1.869 -1.466 0.328 RESID 25 (H): ----- -0.188 ----- 0.661 0.279 -1.059 RESID 26 (C): ----- -0.624 ----- 3.732 -3.186 -0.041 RESID 27 (Y): ----- -0.220 ----- 0.281 -2.892 1.030 RESID 28 (D): ----- -0.072 ----- 0.679 -0.850 1.101 RESID 29 (Q): ----- -0.283 ----- -0.787 -0.256 -1.472 RESID 30 (L): ----- -0.196 ----- 1.035 -1.297 0.184 RESID 31 (I): ----- -0.542 ----- 0.550 0.656 -0.916 RESID 32 (T): ----- -0.690 ----- 1.562 -1.105 0.238 RESID 33 (A): ----- -0.457 ----- 1.049 -1.053 0.147 RESID 34 (Q): ----- -0.130 ----- ----- 0.787 -0.319 RESID 35 (P): ----- 0.399 ----- 0.067 -0.639 ----- RESID 36 (Q): ----- -0.601 ----- -3.258 -1.416 -0.188 RESID 37 (N): ----- -0.094 ----- -2.556 -1.835 0.580 RESID 38 (P): ----- -0.385 ----- -1.005 -0.043 ----- RESID 39 (V): ----- -0.436 ----- 1.438 -0.306 -0.087 RESID 40 (G): ----- ----- ----- 1.476 ----- -0.592 RESID 41 (Y): ----- -0.959 ----- 2.626 -2.665 -1.637 RESID 42 (S): ----- -0.524 ----- -0.099 0.421 -0.622 RESID 43 (N): ----- -0.703 ----- 0.915 -4.724 -0.073 RESID 44 (K): ----- -0.643 ----- 1.246 0.272 -0.141 RESID 45 (A): ----- -0.565 ----- 1.704 0.085 0.255 RESID 46 (M): ----- -0.649 ----- 2.629 -1.706 0.062 RESID 47 (A): ----- -0.590 ----- 2.425 -1.639 0.095 RESID 48 (L): ----- -0.385 ----- 0.539 -2.746 0.348 RESID 49 (I): ----- -0.187 ----- 1.609 0.152 0.579 RESID 50 (K): ----- -0.296 ----- -1.651 -2.748 -1.051 RESID 51 (L): ----- -0.537 ----- -0.190 -0.206 -0.170 RESID 52 (G): ----- ----- ----- -1.119 ----- -0.109 RESID 53 (E): ----- -0.033 ----- -1.404 -1.010 -0.546 RESID 54 (Y): ----- -0.316 ----- -1.001 -0.688 -1.167 RESID 55 (T): ----- -0.344 ----- 0.284 -1.121 -0.168 RESID 56 (Q): ----- -0.341 ----- 1.599 0.228 0.389 RESID 57 (A): ----- -0.577 ----- 0.909 -1.424 0.665 RESID 58 (I): ----- -0.453 ----- 1.322 0.427 0.636 RESID 59 (Q): ----- -0.419 ----- 0.401 -0.991 -1.092 RESID 60 (M): ----- -0.300 ----- 0.811 0.107 0.557 RESID 61 (C): ----- -0.055 ----- 0.058 -0.778 0.589 RESID 62 (Q): ----- -0.344 ----- 0.323 -0.937 0.159 RESID 63 (Q): ----- -0.838 ----- 2.518 -1.324 0.544 RESID 64 (G): ----- ----- ----- 2.341 ----- 0.592 RESID 65 (L): ----- -0.083 ----- 0.259 -0.274 -0.049 RESID 66 (R): ----- -0.224 ----- 0.656 -0.689 -0.817 RESID 67 (Y): ----- 0.001 ----- ----- -1.208 -0.478 RESID 68 (T): ----- -0.258 ----- -1.657 -0.432 -0.337 RESID 69 (S): ----- -0.030 ----- -0.890 0.468 ----- RESID 70 (T): ----- -0.090 ----- 0.011 -1.933 0.592 RESID 71 (A): ----- -0.192 ----- -0.504 -0.626 -0.321 RESID 72 (E): ----- 0.004 ----- -0.427 -0.137 0.381 RESID 73 (H): ----- -0.041 ----- 0.409 0.762 -0.142 RESID 74 (V): ----- -0.207 ----- 0.748 -0.887 -0.226 RESID 75 (A): ----- -0.018 ----- -0.211 -1.351 0.311 RESID 76 (I): ----- 0.119 ----- -1.984 -0.395 0.115 RESID 77 (R): ----- -0.339 ----- 0.948 -0.571 -0.124 RESID 78 (S): ----- -0.514 ----- 2.029 -3.220 -0.360 RESID 79 (K): ----- -0.320 ----- 0.770 -0.657 -0.814 RESID 80 (L): ----- -0.519 ----- 0.737 0.541 0.318 RESID 81 (Q): ----- -0.359 ----- -0.109 -0.725 0.323 RESID 82 (Y): ----- -0.075 ----- -1.199 -0.686 -0.226 RESID 83 (R): ----- -0.264 ----- 2.654 -0.465 0.386 RESID 84 (L): ----- -0.417 ----- 0.533 -0.767 0.620 RESID 85 (E): ----- -0.510 ----- 0.660 -1.496 -0.178 RESID 86 (L): ----- -0.781 ----- 1.989 -1.666 0.697 RESID 87 (A): ----- -0.269 ----- -0.132 -0.150 -0.182 RESID 88 (Q): ----- -0.430 ----- 1.231 -0.617 0.140 RESID 89 (G): ----- ----- ----- -0.401 ----- 0.108 RESID 90 (A): ----- -0.527 ----- -1.452 -1.681 -1.327 RESID 91 (V): ----- -0.133 ----- -1.042 0.443 -0.515 RESID 92 (G): ----- ----- ----- 0.407 ----- 0.250 RESID 93 (S): ----- -0.169 ----- -1.625 -0.879 0.279 RESID 94 (V): ----- -0.263 ----- -1.247 -1.405 -0.254 RESID 95 (Q): ----- -0.452 ----- -1.380 -0.206 -0.475 RESID 96 (I): ----- -0.732 ----- -1.615 -0.158 -0.154 RESID 97 (P): ----- -0.453 ----- -0.197 -3.125 ----- RESID 98 (V): ----- -0.238 ----- -1.139 -0.396 -0.047 RESID 99 (V): ----- -0.388 ----- -1.194 0.524 0.262 RESID 100 (E): ----- -0.102 ----- -0.703 -0.702 0.656 RESID 101 (V): ----- -0.096 ----- -2.252 -0.122 -0.247 RESID 102 (D): ----- -0.522 ----- 0.263 -1.941 -0.130 RESID 103 (E): ----- -0.874 ----- 0.188 -2.747 -0.437 RESID 104 (L): ----- -0.502 ----- -0.893 -2.082 -0.219 RESID 105 (P): ----- -0.328 ----- -0.591 -0.515 ----- RESID 106 (E): ----- -0.231 ----- 0.226 0.087 -0.094 RESID 107 (G): ----- ----- ----- -0.500 ----- ----- RESID 108 (Y): ----- 0.011 ----- -1.024 0.818 -0.288 RESID 109 (D): ----- -0.255 ----- -0.612 -0.121 -0.554 RESID 110 (R): ----- 0.664 ----- -1.142 0.584 0.964 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 115 Average Difference: 0.367 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 105 Average Difference: -0.227 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 99 Average Difference: 0.904 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 101 Average Difference: 0.029 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.667 -0.870 RESID 4 (F): CA 61.056 61.056 58.580 2.476 RESID 4 (F): CB 39.377 39.377 41.248 -1.871 RESID 4 (F): H 8.185 8.185 8.638 -0.453 RESID 5 (E): HA 3.762 3.762 4.629 -0.867 RESID 5 (E): CA 58.630 58.630 56.948 1.682 RESID 5 (E): CB 28.448 28.448 30.014 -1.566 RESID 5 (E): H 7.851 7.851 8.626 -0.775 RESID 6 (K): HA 3.870 3.870 4.430 -0.560 RESID 6 (K): CA 58.668 58.668 57.268 1.400 RESID 6 (K): CB 31.571 31.571 33.364 -1.793 RESID 6 (K): H 7.857 7.857 7.905 -0.048 RESID 7 (Q): HA 3.859 3.859 4.075 -0.216 RESID 7 (Q): CA 57.900 57.900 58.554 -0.654 RESID 7 (Q): CB 27.345 27.345 28.426 -1.081 RESID 7 (Q): H 8.147 8.147 8.487 -0.340 RESID 8 (K): HA 3.451 3.451 4.586 -1.135 RESID 8 (K): CA 59.742 59.742 58.715 1.027 RESID 8 (K): CB 31.094 31.094 32.564 -1.470 RESID 8 (K): H 8.088 8.088 7.473 0.615 RESID 9 (E): HA 3.885 3.885 4.141 -0.256 RESID 9 (E): CA 58.412 58.412 59.323 -0.911 RESID 9 (E): CB 28.592 28.592 29.285 -0.693 RESID 9 (E): H 8.082 8.082 8.669 -0.587 RESID 10 (Q): HA 3.936 3.936 4.232 -0.296 RESID 10 (Q): CA 58.261 58.261 57.017 1.244 RESID 10 (Q): CB 27.478 27.478 28.780 -1.302 RESID 10 (Q): H 8.115 8.115 7.939 0.176 RESID 11 (G): CA 47.285 47.285 44.972 2.313 RESID 11 (G): H 8.306 8.306 8.106 0.200 RESID 12 (N): HA 4.344 4.344 4.819 -0.475 RESID 12 (N): CA 54.928 54.928 55.522 -0.593 RESID 12 (N): CB 36.428 36.428 38.519 -2.091 RESID 12 (N): H 8.516 8.516 8.028 0.488 RESID 13 (S): HA 4.071 4.071 4.364 -0.293 RESID 13 (S): CA 61.067 61.067 60.698 0.369 RESID 13 (S): CB 62.038 62.038 63.372 -1.334 RESID 13 (S): H 8.292 8.292 8.273 0.019 RESID 14 (L): HA 3.789 3.789 4.041 -0.252 RESID 14 (L): CA 57.578 57.578 57.377 0.202 RESID 14 (L): CB 40.268 40.268 41.867 -1.599 RESID 14 (L): H 7.906 7.906 7.841 0.065 RESID 15 (F): HA 3.452 3.452 4.430 -0.978 RESID 15 (F): CA 61.929 61.929 60.118 1.811 RESID 15 (F): CB 39.374 39.374 39.395 -0.021 RESID 15 (F): H 8.761 8.761 8.288 0.473 RESID 16 (K): HA 3.830 3.830 4.227 -0.397 RESID 16 (K): CA 58.832 58.832 56.334 2.498 RESID 16 (K): CB 31.824 31.824 32.754 -0.930 RESID 16 (K): H 8.283 8.283 7.836 0.447 RESID 17 (Q): HA 4.016 4.016 4.253 -0.237 RESID 17 (Q): CA 55.409 55.409 56.842 -1.433 RESID 17 (Q): CB 29.972 29.972 29.296 0.676 RESID 17 (Q): H 7.205 7.205 7.579 -0.374 RESID 18 (G): CA 43.590 43.590 44.959 -1.369 RESID 18 (G): H 7.432 7.432 8.014 -0.582 RESID 19 (L): HA 4.140 4.140 4.565 -0.425 RESID 19 (L): CA 51.818 51.818 53.001 -1.183 RESID 19 (L): CB 38.032 38.032 40.955 -2.923 RESID 19 (L): H 7.400 7.400 7.160 0.240 RESID 20 (Y): HA 3.874 3.874 4.206 -0.332 RESID 20 (Y): CA 60.991 60.991 60.861 0.130 RESID 20 (Y): CB 37.343 37.343 37.623 -0.280 RESID 20 (Y): H 6.471 6.471 7.596 -1.125 RESID 21 (R): HA 3.649 3.649 4.027 -0.378 RESID 21 (R): CA 58.639 58.639 58.572 0.067 RESID 21 (R): CB 27.920 27.920 29.380 -1.460 RESID 21 (R): H 8.824 8.824 8.422 0.402 RESID 22 (E): HA 3.723 3.723 4.141 -0.418 RESID 22 (E): CA 59.653 59.653 58.723 0.930 RESID 22 (E): CB 27.626 27.626 29.234 -1.608 RESID 22 (E): H 9.162 9.162 8.278 0.884 RESID 23 (A): HA 3.502 3.502 3.892 -0.390 RESID 23 (A): CA 55.223 55.223 54.522 0.701 RESID 23 (A): CB 16.661 16.661 18.252 -1.591 RESID 23 (A): H 8.175 8.175 7.785 0.390 RESID 24 (V): HA 3.131 3.131 3.802 -0.671 RESID 24 (V): CA 67.992 67.992 65.991 2.001 RESID 24 (V): CB 30.527 30.527 31.343 -0.816 RESID 24 (V): H 8.104 8.104 7.700 0.404 RESID 25 (H): HA 4.250 4.250 4.408 -0.158 RESID 25 (H): CA 59.103 59.103 58.688 0.415 RESID 25 (H): CB 29.241 29.241 28.709 0.532 RESID 25 (H): H 7.151 7.151 8.094 -0.943 RESID 26 (C): HA 3.869 3.869 4.444 -0.575 RESID 26 (C): CA 62.417 62.417 58.957 3.460 RESID 26 (C): CB 25.995 25.995 29.381 -3.386 RESID 26 (C): H 7.127 7.127 7.191 -0.064 RESID 27 (Y): HA 4.278 4.278 4.537 -0.259 RESID 27 (Y): CA 57.449 57.449 56.931 0.518 RESID 27 (Y): CB 35.722 35.722 38.739 -3.017 RESID 27 (Y): H 8.349 8.349 7.517 0.832 RESID 28 (D): HA 4.281 4.281 4.271 0.010 RESID 28 (D): CA 57.195 57.195 56.913 0.282 RESID 28 (D): CB 39.993 39.993 40.761 -0.768 RESID 28 (D): H 9.039 9.039 7.612 1.427 RESID 29 (Q): HA 3.828 3.828 4.068 -0.240 RESID 29 (Q): CA 57.354 57.354 58.041 -0.688 RESID 29 (Q): CB 27.411 27.411 27.374 0.037 RESID 29 (Q): H 7.158 7.158 8.548 -1.390 RESID 30 (L): HA 3.793 3.793 3.963 -0.170 RESID 30 (L): CA 56.887 56.887 56.052 0.835 RESID 30 (L): CB 39.013 39.013 41.536 -2.523 RESID 30 (L): H 7.275 7.275 7.286 -0.011 RESID 31 (I): HA 3.123 3.123 3.768 -0.645 RESID 31 (I): CA 64.236 64.236 63.661 0.575 RESID 31 (I): CB 37.988 37.988 37.629 0.359 RESID 31 (I): H 7.116 7.116 7.289 -0.173 RESID 32 (T): HA 3.595 3.595 4.377 -0.782 RESID 32 (T): CA 65.195 65.195 63.332 1.863 RESID 32 (T): CB 68.221 68.221 70.194 -1.973 RESID 32 (T): H 7.612 7.612 7.402 0.210 RESID 33 (A): HA 4.014 4.014 4.264 -0.250 RESID 33 (A): CA 54.048 54.048 53.712 0.336 RESID 33 (A): CB 19.326 19.326 20.016 -0.690 RESID 33 (A): H 7.474 7.474 7.766 -0.292 RESID 34 (Q): HA 4.608 4.608 4.614 -0.006 RESID 34 (Q): CB 29.500 29.500 27.865 1.635 RESID 34 (Q): H 7.800 7.800 7.790 0.010 RESID 35 (P): HA 4.579 4.579 4.181 0.398 RESID 35 (P): CA 63.794 63.794 63.988 -0.194 RESID 35 (P): CB 31.466 31.466 31.850 -0.384 RESID 36 (Q): HA 3.074 3.074 3.562 -0.488 RESID 36 (Q): CA 53.509 53.509 56.403 -2.894 RESID 36 (Q): CB 26.480 26.480 27.650 -1.170 RESID 36 (Q): H 8.157 8.157 8.391 -0.234 RESID 37 (N): HA 4.894 4.894 5.067 -0.173 RESID 37 (N): CA 48.566 48.566 50.669 -2.103 RESID 37 (N): CB 39.206 39.206 41.257 -2.051 RESID 37 (N): H 7.607 7.607 7.060 0.547 RESID 38 (P): HA 4.365 4.365 4.607 -0.242 RESID 38 (P): CA 63.962 63.962 64.756 -0.794 RESID 38 (P): CB 32.142 32.142 32.109 0.033 RESID 39 (V): HA 3.408 3.408 3.800 -0.392 RESID 39 (V): CA 65.809 65.809 66.165 -0.356 RESID 39 (V): CB 31.405 31.405 31.182 0.223 RESID 39 (V): H 8.046 8.046 7.919 0.127 RESID 40 (G): CA 48.097 48.097 46.913 1.184 RESID 40 (G): H 7.179 7.179 8.158 -0.979 RESID 41 (Y): HA 3.681 3.681 4.833 -1.152 RESID 41 (Y): CA 60.760 60.760 55.850 4.910 RESID 41 (Y): CB 37.261 37.261 37.909 -0.648 RESID 41 (Y): H 6.239 6.239 7.731 -1.492 RESID 42 (S): HA 3.677 3.677 4.609 -0.932 RESID 42 (S): CA 60.490 60.490 57.908 2.582 RESID 42 (S): CB 63.130 63.130 63.535 -0.405 RESID 42 (S): H 7.655 7.655 8.026 -0.371 RESID 43 (N): HA 3.737 3.737 4.445 -0.708 RESID 43 (N): CA 54.810 54.810 53.754 1.056 RESID 43 (N): CB 33.790 33.790 38.834 -5.044 RESID 43 (N): H 7.880 7.880 7.845 0.035 RESID 44 (K): HA 3.680 3.680 4.255 -0.575 RESID 44 (K): CA 60.631 60.631 59.629 1.002 RESID 44 (K): CB 32.881 32.881 32.651 0.230 RESID 44 (K): H 7.899 7.899 8.014 -0.115 RESID 45 (A): HA 3.671 3.671 4.214 -0.543 RESID 45 (A): CA 55.492 55.492 53.784 1.708 RESID 45 (A): CB 18.800 18.800 18.235 0.565 RESID 45 (A): H 8.355 8.355 8.466 -0.111 RESID 46 (M): HA 3.982 3.982 4.565 -0.583 RESID 46 (M): CA 57.400 57.400 55.326 2.074 RESID 46 (M): CB 32.464 32.464 33.845 -1.381 RESID 46 (M): H 7.288 7.288 7.227 0.061 RESID 47 (A): HA 4.009 4.009 4.593 -0.584 RESID 47 (A): CA 55.099 55.099 52.913 2.186 RESID 47 (A): CB 18.343 18.343 20.817 -2.474 RESID 47 (A): H 7.511 7.511 7.620 -0.109 RESID 48 (L): HA 3.731 3.731 4.066 -0.335 RESID 48 (L): CA 57.358 57.358 57.343 0.015 RESID 48 (L): CB 40.440 40.440 42.716 -2.276 RESID 48 (L): H 8.337 8.337 7.928 0.409 RESID 49 (I): HA 3.084 3.084 3.324 -0.240 RESID 49 (I): CA 65.816 65.816 64.002 1.814 RESID 49 (I): CB 37.182 37.182 37.632 -0.450 RESID 49 (I): H 8.210 8.210 7.928 0.282 RESID 50 (K): HA 3.649 3.649 3.973 -0.324 RESID 50 (K): CA 56.053 56.053 57.510 -1.457 RESID 50 (K): CB 28.625 28.625 31.617 -2.992 RESID 50 (K): H 7.042 7.042 7.853 -0.811 RESID 51 (L): HA 4.015 4.015 4.560 -0.545 RESID 51 (L): CA 54.387 54.387 54.692 -0.305 RESID 51 (L): CB 43.192 43.192 43.664 -0.472 RESID 51 (L): H 6.940 6.940 7.149 -0.209 RESID 52 (G): CA 44.130 44.130 44.889 -0.759 RESID 52 (G): H 7.478 7.478 7.065 0.413 RESID 53 (E): HA 4.282 4.282 4.287 -0.005 RESID 53 (E): CA 53.077 53.077 54.409 -1.332 RESID 53 (E): CB 26.912 26.912 27.882 -0.970 RESID 53 (E): H 7.574 7.574 7.875 -0.301 RESID 54 (Y): HA 3.784 3.784 4.116 -0.332 RESID 54 (Y): CA 60.966 60.966 61.343 -0.377 RESID 54 (Y): CB 37.351 37.351 37.881 -0.530 RESID 54 (Y): H 6.775 6.775 7.953 -1.178 RESID 55 (T): HA 3.736 3.736 4.027 -0.291 RESID 55 (T): CA 66.526 66.526 66.283 0.243 RESID 55 (T): CB 67.280 67.280 68.323 -1.043 RESID 55 (T): H 8.439 8.439 8.497 -0.058 RESID 56 (Q): HA 3.994 3.994 4.543 -0.549 RESID 56 (Q): CA 58.469 58.469 57.052 1.417 RESID 56 (Q): CB 28.614 28.614 28.671 -0.056 RESID 56 (Q): H 8.211 8.211 7.693 0.518 RESID 57 (A): HA 3.676 3.676 4.194 -0.518 RESID 57 (A): CA 54.841 54.841 54.350 0.491 RESID 57 (A): CB 18.034 18.034 19.312 -1.278 RESID 57 (A): H 8.172 8.172 7.205 0.967 RESID 58 (I): HA 3.193 3.193 3.640 -0.447 RESID 58 (I): CA 66.031 66.031 65.256 0.775 RESID 58 (I): CB 38.064 38.064 37.952 0.112 RESID 58 (I): H 8.283 8.283 7.984 0.299 RESID 59 (Q): HA 3.726 3.726 4.138 -0.412 RESID 59 (Q): CA 58.242 58.242 58.209 0.033 RESID 59 (Q): CB 27.488 27.488 28.660 -1.172 RESID 59 (Q): H 7.157 7.157 8.091 -0.934 RESID 60 (M): HA 4.466 4.466 4.749 -0.283 RESID 60 (M): CA 56.520 56.520 56.114 0.407 RESID 60 (M): CB 34.633 34.633 34.776 -0.143 RESID 60 (M): H 8.088 8.088 7.870 0.218 RESID 61 (C): HA 3.921 3.921 4.100 -0.179 RESID 61 (C): CA 63.386 63.386 63.829 -0.443 RESID 61 (C): CB 27.292 27.292 27.891 -0.599 RESID 61 (C): H 8.384 8.384 8.421 -0.037 RESID 62 (Q): HA 3.717 3.717 4.091 -0.374 RESID 62 (Q): CA 58.400 58.400 58.235 0.165 RESID 62 (Q): CB 27.400 27.400 28.414 -1.014 RESID 62 (Q): H 8.274 8.274 7.802 0.472 RESID 63 (Q): HA 3.517 3.517 4.199 -0.682 RESID 63 (Q): CA 58.183 58.183 56.751 1.432 RESID 63 (Q): CB 27.937 27.937 28.859 -0.922 RESID 63 (Q): H 7.749 7.749 7.339 0.410 RESID 64 (G): CA 47.401 47.401 45.863 1.538 RESID 64 (G): H 8.029 8.029 7.746 0.283 RESID 65 (L): HA 3.910 3.910 4.019 -0.109 RESID 65 (L): CA 56.300 56.300 55.605 0.695 RESID 65 (L): CB 41.395 41.395 41.585 -0.190 RESID 65 (L): H 7.908 7.908 7.476 0.432 RESID 66 (R): HA 3.649 3.649 3.890 -0.241 RESID 66 (R): CA 57.624 57.624 56.894 0.730 RESID 66 (R): CB 28.748 28.748 29.799 -1.051 RESID 66 (R): H 6.974 6.974 7.040 -0.066 RESID 67 (Y): HA 4.709 4.709 4.676 0.033 RESID 67 (Y): CB 38.621 38.621 39.908 -1.287 RESID 67 (Y): H 7.069 7.069 7.741 -0.672 RESID 68 (T): HA 4.370 4.370 4.348 0.022 RESID 68 (T): CA 59.524 59.524 61.606 -2.082 RESID 68 (T): CB 69.067 69.067 68.655 0.412 RESID 68 (T): H 7.041 7.041 7.445 -0.404 RESID 69 (S): HA 4.317 4.317 4.459 -0.142 RESID 69 (S): CA 58.836 58.836 59.935 -1.099 RESID 69 (S): CB 63.332 63.332 62.566 0.766 RESID 70 (T): HA 4.321 4.321 4.596 -0.275 RESID 70 (T): CA 60.639 60.639 60.366 0.273 RESID 70 (T): CB 69.491 69.491 71.292 -1.801 RESID 70 (T): H 7.816 7.816 7.198 0.618 RESID 71 (A): HA 3.999 3.999 4.200 -0.201 RESID 71 (A): CA 53.708 53.708 53.912 -0.204 RESID 71 (A): CB 18.000 18.000 18.445 -0.445 RESID 71 (A): H 8.433 8.433 8.688 -0.255 RESID 72 (E): HA 3.968 3.968 4.042 -0.074 RESID 72 (E): CA 57.354 57.354 57.386 -0.032 RESID 72 (E): CB 28.943 28.943 29.001 -0.058 RESID 72 (E): H 8.197 8.197 7.728 0.469 RESID 73 (H): HA 4.850 4.850 4.878 -0.028 RESID 73 (H): CA 55.123 55.123 54.446 0.677 RESID 73 (H): CB 30.987 30.987 30.055 0.932 RESID 73 (H): H 7.525 7.525 7.520 0.005 RESID 74 (V): HA 3.510 3.510 3.642 -0.132 RESID 74 (V): CA 66.156 66.156 64.781 1.375 RESID 74 (V): CB 31.186 31.186 32.082 -0.896 RESID 74 (V): H 7.204 7.204 7.340 -0.136 RESID 75 (A): HA 4.101 4.101 4.240 -0.139 RESID 75 (A): CA 54.500 54.500 53.610 0.890 RESID 75 (A): CB 17.282 17.282 18.919 -1.637 RESID 75 (A): H 8.494 8.494 7.905 0.589 RESID 76 (I): HA 3.864 3.864 3.756 0.108 RESID 76 (I): CA 62.100 62.100 64.012 -1.912 RESID 76 (I): CB 37.072 37.072 37.463 -0.391 RESID 76 (I): H 7.972 7.972 7.921 0.051 RESID 77 (R): HA 3.734 3.734 4.068 -0.334 RESID 77 (R): CA 59.732 59.732 58.831 0.901 RESID 77 (R): CB 29.800 29.800 30.387 -0.587 RESID 77 (R): H 8.540 8.540 8.622 -0.082 RESID 78 (S): HA 4.096 4.096 4.614 -0.518 RESID 78 (S): CA 61.213 61.213 59.057 2.156 RESID 78 (S): CB 62.023 62.023 65.095 -3.072 RESID 78 (S): H 7.689 7.689 8.083 -0.394 RESID 79 (K): HA 3.998 3.998 4.294 -0.296 RESID 79 (K): CA 58.682 58.682 58.069 0.613 RESID 79 (K): CB 31.678 31.678 32.174 -0.496 RESID 79 (K): H 7.328 7.328 7.811 -0.483 RESID 80 (L): HA 3.699 3.699 4.234 -0.535 RESID 80 (L): CA 58.230 58.230 57.584 0.646 RESID 80 (L): CB 42.289 42.289 41.548 0.741 RESID 80 (L): H 8.470 8.470 7.755 0.715 RESID 81 (Q): HA 3.699 3.699 4.048 -0.349 RESID 81 (Q): CA 58.309 58.309 58.555 -0.246 RESID 81 (Q): CB 27.518 27.518 28.228 -0.710 RESID 81 (Q): H 8.381 8.381 8.154 0.227 RESID 82 (Y): HA 4.130 4.130 4.200 -0.070 RESID 82 (Y): CA 60.304 60.304 61.446 -1.142 RESID 82 (Y): CB 37.712 37.712 38.487 -0.775 RESID 82 (Y): H 7.824 7.824 8.109 -0.285 RESID 83 (R): HA 3.709 3.709 3.995 -0.286 RESID 83 (R): CA 59.682 59.682 56.701 2.981 RESID 83 (R): CB 29.429 29.429 29.937 -0.508 RESID 83 (R): H 8.180 8.180 7.952 0.228 RESID 84 (L): HA 3.715 3.715 4.065 -0.350 RESID 84 (L): CA 58.135 58.135 58.047 0.088 RESID 84 (L): CB 41.274 41.274 41.910 -0.636 RESID 84 (L): H 8.215 8.215 7.835 0.380 RESID 85 (E): HA 3.720 3.720 4.106 -0.386 RESID 85 (E): CA 58.286 58.286 58.384 -0.098 RESID 85 (E): CB 28.528 28.528 29.613 -1.085 RESID 85 (E): H 7.620 7.620 8.133 -0.513 RESID 86 (L): HA 3.663 3.663 4.423 -0.760 RESID 86 (L): CA 57.238 57.238 54.745 2.493 RESID 86 (L): CB 41.900 41.900 42.685 -0.785 RESID 86 (L): H 8.034 8.034 7.227 0.807 RESID 87 (A): HA 3.694 3.694 3.912 -0.217 RESID 87 (A): CA 54.700 54.700 55.172 -0.472 RESID 87 (A): CB 18.314 18.314 18.640 -0.326 RESID 87 (A): H 8.166 8.166 8.173 -0.007 RESID 88 (Q): HA 3.731 3.731 4.100 -0.369 RESID 88 (Q): CA 58.273 58.273 56.739 1.534 RESID 88 (Q): CB 28.090 28.090 28.598 -0.508 RESID 88 (Q): H 8.568 8.568 7.826 0.742 RESID 89 (G): CA 45.466 45.466 45.211 0.255 RESID 89 (G): H 7.812 7.812 7.430 0.382 RESID 90 (A): HA 3.703 3.703 4.326 -0.623 RESID 90 (A): CA 52.478 52.478 52.270 0.208 RESID 90 (A): CB 16.691 16.691 19.554 -2.863 RESID 90 (A): H 7.135 7.135 7.446 -0.311 RESID 91 (V): HA 3.766 3.766 3.882 -0.116 RESID 91 (V): CA 62.858 62.858 63.896 -1.038 RESID 91 (V): CB 31.648 31.648 32.135 -0.487 RESID 91 (V): H 7.126 7.126 7.719 -0.593 RESID 92 (G): CA 44.736 44.736 44.872 -0.136 RESID 92 (G): H 7.880 7.880 7.886 -0.006 RESID 93 (S): HA 4.279 4.279 4.852 -0.573 RESID 93 (S): CA 57.702 57.702 57.196 0.506 RESID 93 (S): CB 63.305 63.305 65.751 -2.446 RESID 93 (S): H 7.912 7.912 7.801 0.111 RESID 94 (V): HA 3.956 3.956 4.218 -0.262 RESID 94 (V): CA 61.657 61.657 62.342 -0.685 RESID 94 (V): CB 31.967 31.967 33.300 -1.333 RESID 94 (V): H 7.912 7.912 8.385 -0.473 RESID 95 (Q): HA 4.144 4.144 4.568 -0.424 RESID 95 (Q): CA 54.802 54.802 56.002 -1.200 RESID 95 (Q): CB 28.880 28.880 29.262 -0.382 RESID 95 (Q): H 8.227 8.227 8.660 -0.433 RESID 96 (I): HA 4.113 4.113 4.853 -0.740 RESID 96 (I): CA 57.053 57.053 58.518 -1.465 RESID 96 (I): CB 40.083 40.083 40.303 -0.220 RESID 96 (I): H 7.718 7.718 7.855 -0.137 RESID 97 (P): HA 4.219 4.219 4.514 -0.295 RESID 97 (P): CA 62.447 62.447 62.959 -0.512 RESID 97 (P): CB 31.535 31.535 32.658 -1.123 RESID 98 (V): HA 3.870 3.870 4.507 -0.637 RESID 98 (V): CA 61.853 61.853 62.066 -0.212 RESID 98 (V): CB 32.192 32.192 32.496 -0.304 RESID 98 (V): H 8.101 8.101 8.010 0.091 RESID 99 (V): HA 3.849 3.849 3.920 -0.071 RESID 99 (V): CA 61.812 61.812 64.680 -2.869 RESID 99 (V): CB 32.000 32.000 31.395 0.605 RESID 99 (V): H 8.060 8.060 8.126 -0.066 RESID 100 (E): HA 4.136 4.136 4.445 -0.309 RESID 100 (E): CA 55.528 55.528 55.132 0.396 RESID 100 (E): CB 29.797 29.797 29.064 0.733 RESID 100 (E): H 8.361 8.361 8.263 0.098 RESID 101 (V): HA 3.872 3.872 3.874 -0.002 RESID 101 (V): CA 61.631 61.631 63.515 -1.884 RESID 101 (V): CB 32.400 32.400 32.587 -0.186 RESID 101 (V): H 8.056 8.056 7.485 0.571 RESID 102 (D): HA 4.355 4.355 4.905 -0.550 RESID 102 (D): CA 53.748 53.748 53.538 0.210 RESID 102 (D): CB 40.455 40.455 42.421 -1.966 RESID 102 (D): H 8.182 8.182 8.696 -0.514 RESID 103 (E): HA 4.037 4.037 4.287 -0.250 RESID 103 (E): CA 55.437 55.437 56.590 -1.153 RESID 103 (E): CB 29.852 29.852 30.107 -0.255 RESID 103 (E): H 8.059 8.059 8.652 -0.593 RESID 104 (L): HA 4.294 4.294 4.829 -0.535 RESID 104 (L): CA 52.196 52.196 52.607 -0.411 RESID 104 (L): CB 40.990 40.990 41.404 -0.414 RESID 104 (L): H 8.093 8.093 7.785 0.308 RESID 105 (P): HA 4.174 4.174 4.515 -0.341 RESID 105 (P): CA 62.294 62.294 62.991 -0.697 RESID 105 (P): CB 31.442 31.442 32.048 -0.606 RESID 106 (E): HA 3.959 3.959 4.249 -0.290 RESID 106 (E): CA 56.725 56.725 57.288 -0.563 RESID 106 (E): CB 29.294 29.294 28.165 1.129 RESID 106 (E): H 8.400 8.400 8.641 -0.241 RESID 107 (G): CA 44.648 44.648 45.002 -0.354 RESID 108 (Y): HA 4.193 4.193 4.525 -0.332 RESID 108 (Y): CA 57.802 57.802 55.688 2.115 RESID 108 (Y): CB 38.204 38.204 38.817 -0.613 RESID 108 (Y): H 7.696 7.696 7.774 -0.078 RESID 109 (D): HA 4.312 4.312 4.355 -0.043 RESID 109 (D): CA 53.112 53.112 54.423 -1.312 RESID 109 (D): CB 40.552 40.552 40.649 -0.097 RESID 109 (D): H 8.168 8.168 8.518 -0.350 RESID 110 (R): HA 4.015 4.015 3.095 0.920 RESID 110 (R): CA 56.033 56.033 56.735 -0.702 RESID 110 (R): CB 29.558 29.558 29.480 0.078 RESID 110 (R): H 8.164 8.164 7.271 0.893 N HA C CA CB H RESID 5 (E): ----- -0.867 ----- 1.682 -1.566 -0.775 RESID 6 (K): ----- -0.560 ----- 1.400 -1.793 -0.048 RESID 7 (Q): ----- -0.216 ----- -0.654 -1.081 -0.340 RESID 8 (K): ----- -1.135 ----- 1.027 -1.470 0.615 RESID 9 (E): ----- -0.256 ----- -0.911 -0.693 -0.587 RESID 10 (Q): ----- -0.296 ----- 1.244 -1.302 0.176 RESID 11 (G): ----- ----- ----- 2.313 ----- 0.200 RESID 12 (N): ----- -0.475 ----- -0.593 -2.091 0.488 RESID 13 (S): ----- -0.293 ----- 0.369 -1.334 0.019 RESID 14 (L): ----- -0.252 ----- 0.202 -1.599 0.065 RESID 15 (F): ----- -0.978 ----- 1.811 -0.021 0.473 RESID 16 (K): ----- -0.397 ----- 2.498 -0.930 0.447 RESID 17 (Q): ----- -0.237 ----- -1.433 0.676 -0.374 RESID 18 (G): ----- ----- ----- -1.369 ----- -0.582 RESID 19 (L): ----- -0.425 ----- -1.183 -2.923 0.240 RESID 20 (Y): ----- -0.332 ----- 0.130 -0.280 -1.125 RESID 21 (R): ----- -0.378 ----- 0.067 -1.460 0.402 RESID 22 (E): ----- -0.418 ----- 0.930 -1.608 0.884 RESID 23 (A): ----- -0.390 ----- 0.701 -1.591 0.390 RESID 24 (V): ----- -0.671 ----- 2.001 -0.816 0.404 RESID 25 (H): ----- -0.158 ----- 0.415 0.532 -0.943 RESID 26 (C): ----- -0.575 ----- 3.460 -3.386 -0.064 RESID 27 (Y): ----- -0.259 ----- 0.518 -3.017 0.832 RESID 28 (D): ----- 0.010 ----- 0.282 -0.768 1.427 RESID 29 (Q): ----- -0.240 ----- -0.688 0.037 -1.390 RESID 30 (L): ----- -0.170 ----- 0.835 -2.523 -0.011 RESID 31 (I): ----- -0.645 ----- 0.575 0.359 -0.173 RESID 32 (T): ----- -0.782 ----- 1.863 -1.973 0.210 RESID 33 (A): ----- -0.250 ----- 0.336 -0.690 -0.292 RESID 34 (Q): ----- -0.006 ----- ----- 1.635 0.010 RESID 35 (P): ----- 0.398 ----- -0.194 -0.384 ----- RESID 36 (Q): ----- -0.488 ----- -2.894 -1.170 -0.234 RESID 37 (N): ----- -0.173 ----- -2.103 -2.051 0.547 RESID 38 (P): ----- -0.242 ----- -0.794 0.033 ----- RESID 39 (V): ----- -0.392 ----- -0.356 0.223 0.127 RESID 40 (G): ----- ----- ----- 1.184 ----- -0.979 RESID 41 (Y): ----- -1.152 ----- 4.910 -0.648 -1.492 RESID 42 (S): ----- -0.932 ----- 2.582 -0.405 -0.371 RESID 43 (N): ----- -0.708 ----- 1.056 -5.044 0.035 RESID 44 (K): ----- -0.575 ----- 1.002 0.230 -0.115 RESID 45 (A): ----- -0.543 ----- 1.708 0.565 -0.111 RESID 46 (M): ----- -0.583 ----- 2.074 -1.381 0.061 RESID 47 (A): ----- -0.584 ----- 2.186 -2.474 -0.109 RESID 48 (L): ----- -0.335 ----- 0.015 -2.276 0.409 RESID 49 (I): ----- -0.240 ----- 1.814 -0.450 0.282 RESID 50 (K): ----- -0.324 ----- -1.457 -2.992 -0.811 RESID 51 (L): ----- -0.545 ----- -0.305 -0.472 -0.209 RESID 52 (G): ----- ----- ----- -0.759 ----- 0.413 RESID 53 (E): ----- -0.005 ----- -1.332 -0.970 -0.301 RESID 54 (Y): ----- -0.332 ----- -0.377 -0.530 -1.178 RESID 55 (T): ----- -0.291 ----- 0.243 -1.043 -0.058 RESID 56 (Q): ----- -0.549 ----- 1.417 -0.056 0.518 RESID 57 (A): ----- -0.518 ----- 0.491 -1.278 0.967 RESID 58 (I): ----- -0.447 ----- 0.775 0.112 0.299 RESID 59 (Q): ----- -0.412 ----- 0.033 -1.172 -0.934 RESID 60 (M): ----- -0.283 ----- 0.407 -0.143 0.218 RESID 61 (C): ----- -0.179 ----- -0.443 -0.599 -0.037 RESID 62 (Q): ----- -0.374 ----- 0.165 -1.014 0.472 RESID 63 (Q): ----- -0.682 ----- 1.432 -0.922 0.410 RESID 64 (G): ----- ----- ----- 1.538 ----- 0.283 RESID 65 (L): ----- -0.109 ----- 0.695 -0.190 0.432 RESID 66 (R): ----- -0.241 ----- 0.730 -1.051 -0.066 RESID 67 (Y): ----- 0.033 ----- ----- -1.287 -0.672 RESID 68 (T): ----- 0.022 ----- -2.082 0.412 -0.404 RESID 69 (S): ----- -0.142 ----- -1.099 0.766 ----- RESID 70 (T): ----- -0.275 ----- 0.273 -1.801 0.618 RESID 71 (A): ----- -0.201 ----- -0.204 -0.445 -0.255 RESID 72 (E): ----- -0.074 ----- -0.032 -0.058 0.469 RESID 73 (H): ----- -0.028 ----- 0.677 0.932 0.005 RESID 74 (V): ----- -0.132 ----- 1.375 -0.896 -0.136 RESID 75 (A): ----- -0.139 ----- 0.890 -1.637 0.589 RESID 76 (I): ----- 0.108 ----- -1.912 -0.391 0.051 RESID 77 (R): ----- -0.334 ----- 0.901 -0.587 -0.082 RESID 78 (S): ----- -0.518 ----- 2.156 -3.072 -0.394 RESID 79 (K): ----- -0.296 ----- 0.613 -0.496 -0.483 RESID 80 (L): ----- -0.535 ----- 0.646 0.741 0.715 RESID 81 (Q): ----- -0.349 ----- -0.246 -0.710 0.227 RESID 82 (Y): ----- -0.070 ----- -1.142 -0.775 -0.285 RESID 83 (R): ----- -0.286 ----- 2.981 -0.508 0.228 RESID 84 (L): ----- -0.350 ----- 0.088 -0.636 0.380 RESID 85 (E): ----- -0.386 ----- -0.098 -1.085 -0.513 RESID 86 (L): ----- -0.760 ----- 2.493 -0.785 0.807 RESID 87 (A): ----- -0.217 ----- -0.472 -0.326 -0.007 RESID 88 (Q): ----- -0.369 ----- 1.534 -0.508 0.742 RESID 89 (G): ----- ----- ----- 0.255 ----- 0.382 RESID 90 (A): ----- -0.623 ----- 0.208 -2.863 -0.311 RESID 91 (V): ----- -0.116 ----- -1.038 -0.487 -0.593 RESID 92 (G): ----- ----- ----- -0.136 ----- -0.006 RESID 93 (S): ----- -0.573 ----- 0.506 -2.446 0.111 RESID 94 (V): ----- -0.262 ----- -0.685 -1.333 -0.473 RESID 95 (Q): ----- -0.424 ----- -1.200 -0.382 -0.433 RESID 96 (I): ----- -0.740 ----- -1.465 -0.220 -0.137 RESID 97 (P): ----- -0.295 ----- -0.512 -1.123 ----- RESID 98 (V): ----- -0.637 ----- -0.212 -0.304 0.091 RESID 99 (V): ----- -0.071 ----- -2.869 0.605 -0.066 RESID 100 (E): ----- -0.309 ----- 0.396 0.733 0.098 RESID 101 (V): ----- -0.002 ----- -1.884 -0.186 0.571 RESID 102 (D): ----- -0.550 ----- 0.210 -1.966 -0.514 RESID 103 (E): ----- -0.250 ----- -1.153 -0.255 -0.593 RESID 104 (L): ----- -0.535 ----- -0.411 -0.414 0.308 RESID 105 (P): ----- -0.341 ----- -0.697 -0.606 ----- RESID 106 (E): ----- -0.290 ----- -0.563 1.129 -0.241 RESID 107 (G): ----- ----- ----- -0.354 ----- ----- RESID 108 (Y): ----- -0.332 ----- 2.115 -0.613 -0.078 RESID 109 (D): ----- -0.043 ----- -1.312 -0.097 -0.350 RESID 110 (R): ----- 0.920 ----- -0.702 0.078 0.893 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 115 Average Difference: 0.370 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 105 Average Difference: -0.301 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 99 Average Difference: 0.859 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 101 Average Difference: 0.011 +/- 0.527 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.014 -0.217 RESID 4 (F): CA 61.056 61.056 62.595 -1.539 RESID 4 (F): CB 39.377 39.377 39.354 0.023 RESID 4 (F): H 8.185 8.185 7.699 0.486 RESID 5 (E): HA 3.762 3.762 4.253 -0.491 RESID 5 (E): CA 58.630 58.630 59.205 -0.575 RESID 5 (E): CB 28.448 28.448 29.214 -0.766 RESID 5 (E): H 7.851 7.851 8.986 -1.135 RESID 6 (K): HA 3.870 3.870 4.170 -0.300 RESID 6 (K): CA 58.668 58.668 58.956 -0.288 RESID 6 (K): CB 31.571 31.571 31.855 -0.284 RESID 6 (K): H 7.857 7.857 8.004 -0.147 RESID 7 (Q): HA 3.859 3.859 4.035 -0.176 RESID 7 (Q): CA 57.900 57.900 58.126 -0.225 RESID 7 (Q): CB 27.345 27.345 28.683 -1.338 RESID 7 (Q): H 8.147 8.147 7.943 0.204 RESID 8 (K): HA 3.451 3.451 4.553 -1.102 RESID 8 (K): CA 59.742 59.742 58.729 1.013 RESID 8 (K): CB 31.094 31.094 32.488 -1.394 RESID 8 (K): H 8.088 8.088 7.381 0.707 RESID 9 (E): HA 3.885 3.885 4.227 -0.342 RESID 9 (E): CA 58.412 58.412 58.761 -0.349 RESID 9 (E): CB 28.592 28.592 29.556 -0.965 RESID 9 (E): H 8.082 8.082 8.075 0.007 RESID 10 (Q): HA 3.936 3.936 4.279 -0.343 RESID 10 (Q): CA 58.261 58.261 57.053 1.208 RESID 10 (Q): CB 27.478 27.478 28.849 -1.371 RESID 10 (Q): H 8.115 8.115 7.858 0.257 RESID 11 (G): CA 47.285 47.285 45.023 2.263 RESID 11 (G): H 8.306 8.306 8.060 0.246 RESID 12 (N): HA 4.344 4.344 4.894 -0.550 RESID 12 (N): CA 54.928 54.928 55.541 -0.613 RESID 12 (N): CB 36.428 36.428 38.752 -2.324 RESID 12 (N): H 8.516 8.516 7.982 0.534 RESID 13 (S): HA 4.071 4.071 4.414 -0.343 RESID 13 (S): CA 61.067 61.067 60.157 0.910 RESID 13 (S): CB 62.038 62.038 63.495 -1.457 RESID 13 (S): H 8.292 8.292 8.272 0.020 RESID 14 (L): HA 3.789 3.789 4.088 -0.299 RESID 14 (L): CA 57.578 57.578 57.345 0.233 RESID 14 (L): CB 40.268 40.268 41.588 -1.320 RESID 14 (L): H 7.906 7.906 7.697 0.209 RESID 15 (F): HA 3.452 3.452 4.359 -0.907 RESID 15 (F): CA 61.929 61.929 60.341 1.588 RESID 15 (F): CB 39.374 39.374 39.374 0.000 RESID 15 (F): H 8.761 8.761 8.152 0.609 RESID 16 (K): HA 3.830 3.830 4.143 -0.313 RESID 16 (K): CA 58.832 58.832 56.447 2.385 RESID 16 (K): CB 31.824 31.824 32.542 -0.718 RESID 16 (K): H 8.283 8.283 7.687 0.596 RESID 17 (Q): HA 4.016 4.016 4.199 -0.183 RESID 17 (Q): CA 55.409 55.409 56.755 -1.346 RESID 17 (Q): CB 29.972 29.972 28.914 1.058 RESID 17 (Q): H 7.205 7.205 7.514 -0.309 RESID 18 (G): CA 43.590 43.590 44.774 -1.184 RESID 18 (G): H 7.432 7.432 8.116 -0.684 RESID 19 (L): HA 4.140 4.140 4.545 -0.405 RESID 19 (L): CA 51.818 51.818 52.940 -1.122 RESID 19 (L): CB 38.032 38.032 40.851 -2.819 RESID 19 (L): H 7.400 7.400 7.190 0.210 RESID 20 (Y): HA 3.874 3.874 4.181 -0.307 RESID 20 (Y): CA 60.991 60.991 60.870 0.121 RESID 20 (Y): CB 37.343 37.343 37.661 -0.318 RESID 20 (Y): H 6.471 6.471 7.555 -1.084 RESID 21 (R): HA 3.649 3.649 3.926 -0.277 RESID 21 (R): CA 58.639 58.639 59.040 -0.401 RESID 21 (R): CB 27.920 27.920 29.508 -1.588 RESID 21 (R): H 8.824 8.824 8.401 0.423 RESID 22 (E): HA 3.723 3.723 4.082 -0.359 RESID 22 (E): CA 59.653 59.653 58.875 0.778 RESID 22 (E): CB 27.626 27.626 29.033 -1.407 RESID 22 (E): H 9.162 9.162 8.130 1.032 RESID 23 (A): HA 3.502 3.502 3.982 -0.480 RESID 23 (A): CA 55.223 55.223 54.274 0.949 RESID 23 (A): CB 16.661 16.661 18.428 -1.767 RESID 23 (A): H 8.175 8.175 7.626 0.549 RESID 24 (V): HA 3.131 3.131 3.772 -0.641 RESID 24 (V): CA 67.992 67.992 66.429 1.563 RESID 24 (V): CB 30.527 30.527 32.016 -1.488 RESID 24 (V): H 8.104 8.104 7.597 0.507 RESID 25 (H): HA 4.250 4.250 4.411 -0.161 RESID 25 (H): CA 59.103 59.103 58.442 0.661 RESID 25 (H): CB 29.241 29.241 28.990 0.251 RESID 25 (H): H 7.151 7.151 7.925 -0.774 RESID 26 (C): HA 3.869 3.869 4.391 -0.522 RESID 26 (C): CA 62.417 62.417 59.110 3.307 RESID 26 (C): CB 25.995 25.995 28.984 -2.989 RESID 26 (C): H 7.127 7.127 7.190 -0.063 RESID 27 (Y): HA 4.278 4.278 4.537 -0.259 RESID 27 (Y): CA 57.449 57.449 57.088 0.361 RESID 27 (Y): CB 35.722 35.722 38.789 -3.067 RESID 27 (Y): H 8.349 8.349 7.627 0.722 RESID 28 (D): HA 4.281 4.281 4.244 0.037 RESID 28 (D): CA 57.195 57.195 56.752 0.444 RESID 28 (D): CB 39.993 39.993 40.824 -0.831 RESID 28 (D): H 9.039 9.039 7.620 1.419 RESID 29 (Q): HA 3.828 3.828 4.051 -0.223 RESID 29 (Q): CA 57.354 57.354 57.994 -0.640 RESID 29 (Q): CB 27.411 27.411 27.493 -0.082 RESID 29 (Q): H 7.158 7.158 8.487 -1.329 RESID 30 (L): HA 3.793 3.793 3.938 -0.145 RESID 30 (L): CA 56.887 56.887 56.499 0.388 RESID 30 (L): CB 39.013 39.013 41.604 -2.591 RESID 30 (L): H 7.275 7.275 7.330 -0.055 RESID 31 (I): HA 3.123 3.123 3.736 -0.613 RESID 31 (I): CA 64.236 64.236 63.537 0.699 RESID 31 (I): CB 37.988 37.988 37.721 0.266 RESID 31 (I): H 7.116 7.116 7.327 -0.211 RESID 32 (T): HA 3.595 3.595 4.357 -0.762 RESID 32 (T): CA 65.195 65.195 63.703 1.492 RESID 32 (T): CB 68.221 68.221 69.613 -1.392 RESID 32 (T): H 7.612 7.612 7.294 0.318 RESID 33 (A): HA 4.014 4.014 4.295 -0.281 RESID 33 (A): CA 54.048 54.048 53.466 0.582 RESID 33 (A): CB 19.326 19.326 19.980 -0.654 RESID 33 (A): H 7.474 7.474 7.575 -0.101 RESID 34 (Q): HA 4.608 4.608 4.649 -0.041 RESID 34 (Q): CB 29.500 29.500 28.137 1.363 RESID 34 (Q): H 7.800 7.800 7.936 -0.136 RESID 35 (P): HA 4.579 4.579 4.178 0.401 RESID 35 (P): CA 63.794 63.794 63.948 -0.154 RESID 35 (P): CB 31.466 31.466 31.845 -0.379 RESID 36 (Q): HA 3.074 3.074 3.586 -0.512 RESID 36 (Q): CA 53.509 53.509 56.288 -2.780 RESID 36 (Q): CB 26.480 26.480 27.743 -1.263 RESID 36 (Q): H 8.157 8.157 8.334 -0.177 RESID 37 (N): HA 4.894 4.894 5.051 -0.157 RESID 37 (N): CA 48.566 48.566 50.707 -2.141 RESID 37 (N): CB 39.206 39.206 41.155 -1.949 RESID 37 (N): H 7.607 7.607 7.075 0.532 RESID 38 (P): HA 4.365 4.365 4.690 -0.325 RESID 38 (P): CA 63.962 63.962 64.722 -0.760 RESID 38 (P): CB 32.142 32.142 32.159 -0.017 RESID 39 (V): HA 3.408 3.408 3.824 -0.416 RESID 39 (V): CA 65.809 65.809 66.205 -0.396 RESID 39 (V): CB 31.405 31.405 31.211 0.194 RESID 39 (V): H 8.046 8.046 7.977 0.069 RESID 40 (G): CA 48.097 48.097 46.760 1.337 RESID 40 (G): H 7.179 7.179 8.186 -1.007 RESID 41 (Y): HA 3.681 3.681 4.818 -1.137 RESID 41 (Y): CA 60.760 60.760 56.187 4.573 RESID 41 (Y): CB 37.261 37.261 38.023 -0.762 RESID 41 (Y): H 6.239 6.239 7.636 -1.397 RESID 42 (S): HA 3.677 3.677 4.618 -0.941 RESID 42 (S): CA 60.490 60.490 58.169 2.321 RESID 42 (S): CB 63.130 63.130 63.502 -0.372 RESID 42 (S): H 7.655 7.655 7.913 -0.258 RESID 43 (N): HA 3.737 3.737 4.433 -0.696 RESID 43 (N): CA 54.810 54.810 53.704 1.106 RESID 43 (N): CB 33.790 33.790 38.800 -5.010 RESID 43 (N): H 7.880 7.880 7.764 0.116 RESID 44 (K): HA 3.680 3.680 4.249 -0.569 RESID 44 (K): CA 60.631 60.631 59.651 0.980 RESID 44 (K): CB 32.881 32.881 32.660 0.221 RESID 44 (K): H 7.899 7.899 7.926 -0.027 RESID 45 (A): HA 3.671 3.671 4.211 -0.540 RESID 45 (A): CA 55.492 55.492 53.787 1.705 RESID 45 (A): CB 18.800 18.800 18.351 0.449 RESID 45 (A): H 8.355 8.355 8.484 -0.129 RESID 46 (M): HA 3.982 3.982 4.524 -0.542 RESID 46 (M): CA 57.400 57.400 54.787 2.613 RESID 46 (M): CB 32.464 32.464 34.212 -1.748 RESID 46 (M): H 7.288 7.288 7.247 0.041 RESID 47 (A): HA 4.009 4.009 4.541 -0.532 RESID 47 (A): CA 55.099 55.099 52.849 2.250 RESID 47 (A): CB 18.343 18.343 19.975 -1.632 RESID 47 (A): H 7.511 7.511 7.462 0.049 RESID 48 (L): HA 3.731 3.731 4.216 -0.485 RESID 48 (L): CA 57.358 57.358 56.756 0.602 RESID 48 (L): CB 40.440 40.440 43.437 -2.997 RESID 48 (L): H 8.337 8.337 8.052 0.285 RESID 49 (I): HA 3.084 3.084 3.375 -0.291 RESID 49 (I): CA 65.816 65.816 64.410 1.406 RESID 49 (I): CB 37.182 37.182 37.127 0.055 RESID 49 (I): H 8.210 8.210 7.675 0.535 RESID 50 (K): HA 3.649 3.649 3.977 -0.328 RESID 50 (K): CA 56.053 56.053 57.789 -1.736 RESID 50 (K): CB 28.625 28.625 31.404 -2.779 RESID 50 (K): H 7.042 7.042 8.131 -1.089 RESID 51 (L): HA 4.015 4.015 4.548 -0.533 RESID 51 (L): CA 54.387 54.387 54.532 -0.145 RESID 51 (L): CB 43.192 43.192 43.272 -0.080 RESID 51 (L): H 6.940 6.940 7.142 -0.202 RESID 52 (G): CA 44.130 44.130 45.234 -1.104 RESID 52 (G): H 7.478 7.478 7.687 -0.209 RESID 53 (E): HA 4.282 4.282 4.324 -0.042 RESID 53 (E): CA 53.077 53.077 54.916 -1.839 RESID 53 (E): CB 26.912 26.912 27.575 -0.663 RESID 53 (E): H 7.574 7.574 7.982 -0.408 RESID 54 (Y): HA 3.784 3.784 4.117 -0.333 RESID 54 (Y): CA 60.966 60.966 61.855 -0.889 RESID 54 (Y): CB 37.351 37.351 38.027 -0.676 RESID 54 (Y): H 6.775 6.775 8.218 -1.443 RESID 55 (T): HA 3.736 3.736 3.971 -0.235 RESID 55 (T): CA 66.526 66.526 65.872 0.654 RESID 55 (T): CB 67.280 67.280 68.388 -1.108 RESID 55 (T): H 8.439 8.439 8.591 -0.152 RESID 56 (Q): HA 3.994 3.994 4.346 -0.352 RESID 56 (Q): CA 58.469 58.469 56.730 1.739 RESID 56 (Q): CB 28.614 28.614 28.573 0.041 RESID 56 (Q): H 8.211 8.211 7.732 0.479 RESID 57 (A): HA 3.676 3.676 4.500 -0.824 RESID 57 (A): CA 54.841 54.841 53.490 1.351 RESID 57 (A): CB 18.034 18.034 20.162 -2.128 RESID 57 (A): H 8.172 8.172 7.690 0.482 RESID 58 (I): HA 3.193 3.193 3.702 -0.509 RESID 58 (I): CA 66.031 66.031 65.278 0.753 RESID 58 (I): CB 38.064 38.064 37.864 0.200 RESID 58 (I): H 8.283 8.283 8.652 -0.369 RESID 59 (Q): HA 3.726 3.726 4.142 -0.416 RESID 59 (Q): CA 58.242 58.242 58.042 0.200 RESID 59 (Q): CB 27.488 27.488 28.347 -0.859 RESID 59 (Q): H 7.157 7.157 8.190 -1.033 RESID 60 (M): HA 4.466 4.466 4.754 -0.288 RESID 60 (M): CA 56.520 56.520 56.167 0.353 RESID 60 (M): CB 34.633 34.633 33.547 1.086 RESID 60 (M): H 8.088 8.088 7.701 0.387 RESID 61 (C): HA 3.921 3.921 4.271 -0.350 RESID 61 (C): CA 63.386 63.386 62.821 0.565 RESID 61 (C): CB 27.292 27.292 27.888 -0.596 RESID 61 (C): H 8.384 8.384 8.037 0.347 RESID 62 (Q): HA 3.717 3.717 4.063 -0.346 RESID 62 (Q): CA 58.400 58.400 57.971 0.429 RESID 62 (Q): CB 27.400 27.400 28.114 -0.715 RESID 62 (Q): H 8.274 8.274 7.849 0.425 RESID 63 (Q): HA 3.517 3.517 4.372 -0.855 RESID 63 (Q): CA 58.183 58.183 55.544 2.639 RESID 63 (Q): CB 27.937 27.937 29.370 -1.433 RESID 63 (Q): H 7.749 7.749 7.227 0.522 RESID 64 (G): CA 47.401 47.401 45.152 2.249 RESID 64 (G): H 8.029 8.029 7.553 0.476 RESID 65 (L): HA 3.910 3.910 4.020 -0.110 RESID 65 (L): CA 56.300 56.300 55.889 0.411 RESID 65 (L): CB 41.395 41.395 41.599 -0.204 RESID 65 (L): H 7.908 7.908 7.566 0.342 RESID 66 (R): HA 3.649 3.649 3.929 -0.280 RESID 66 (R): CA 57.624 57.624 56.740 0.884 RESID 66 (R): CB 28.748 28.748 29.425 -0.677 RESID 66 (R): H 6.974 6.974 7.707 -0.733 RESID 67 (Y): HA 4.709 4.709 4.599 0.110 RESID 67 (Y): CB 38.621 38.621 40.188 -1.567 RESID 67 (Y): H 7.069 7.069 7.740 -0.671 RESID 68 (T): HA 4.370 4.370 4.284 0.086 RESID 68 (T): CA 59.524 59.524 62.065 -2.541 RESID 68 (T): CB 69.067 69.067 68.659 0.408 RESID 68 (T): H 7.041 7.041 7.499 -0.458 RESID 69 (S): HA 4.317 4.317 4.448 -0.131 RESID 69 (S): CA 58.836 58.836 59.640 -0.804 RESID 69 (S): CB 63.332 63.332 62.633 0.699 RESID 70 (T): HA 4.321 4.321 4.565 -0.244 RESID 70 (T): CA 60.639 60.639 60.549 0.090 RESID 70 (T): CB 69.491 69.491 71.266 -1.776 RESID 70 (T): H 7.816 7.816 7.348 0.468 RESID 71 (A): HA 3.999 3.999 4.208 -0.209 RESID 71 (A): CA 53.708 53.708 53.986 -0.278 RESID 71 (A): CB 18.000 18.000 18.565 -0.565 RESID 71 (A): H 8.433 8.433 8.741 -0.308 RESID 72 (E): HA 3.968 3.968 4.013 -0.045 RESID 72 (E): CA 57.354 57.354 57.465 -0.111 RESID 72 (E): CB 28.943 28.943 28.952 -0.009 RESID 72 (E): H 8.197 8.197 7.741 0.456 RESID 73 (H): HA 4.850 4.850 4.885 -0.035 RESID 73 (H): CA 55.123 55.123 54.640 0.483 RESID 73 (H): CB 30.987 30.987 30.133 0.854 RESID 73 (H): H 7.525 7.525 7.515 0.010 RESID 74 (V): HA 3.510 3.510 3.701 -0.191 RESID 74 (V): CA 66.156 66.156 65.433 0.723 RESID 74 (V): CB 31.186 31.186 32.083 -0.897 RESID 74 (V): H 7.204 7.204 7.394 -0.190 RESID 75 (A): HA 4.101 4.101 4.135 -0.034 RESID 75 (A): CA 54.500 54.500 54.552 -0.052 RESID 75 (A): CB 17.282 17.282 18.658 -1.376 RESID 75 (A): H 8.494 8.494 8.165 0.329 RESID 76 (I): HA 3.864 3.864 3.744 0.120 RESID 76 (I): CA 62.100 62.100 64.087 -1.987 RESID 76 (I): CB 37.072 37.072 37.411 -0.339 RESID 76 (I): H 7.972 7.972 7.858 0.114 RESID 77 (R): HA 3.734 3.734 4.046 -0.312 RESID 77 (R): CA 59.732 59.732 58.690 1.042 RESID 77 (R): CB 29.800 29.800 30.432 -0.632 RESID 77 (R): H 8.540 8.540 8.550 -0.010 RESID 78 (S): HA 4.096 4.096 4.567 -0.471 RESID 78 (S): CA 61.213 61.213 59.437 1.776 RESID 78 (S): CB 62.023 62.023 64.140 -2.117 RESID 78 (S): H 7.689 7.689 8.105 -0.416 RESID 79 (K): HA 3.998 3.998 4.233 -0.235 RESID 79 (K): CA 58.682 58.682 58.313 0.369 RESID 79 (K): CB 31.678 31.678 32.327 -0.649 RESID 79 (K): H 7.328 7.328 8.316 -0.988 RESID 80 (L): HA 3.699 3.699 4.257 -0.558 RESID 80 (L): CA 58.230 58.230 56.921 1.309 RESID 80 (L): CB 42.289 42.289 41.500 0.789 RESID 80 (L): H 8.470 8.470 7.743 0.727 RESID 81 (Q): HA 3.699 3.699 4.086 -0.387 RESID 81 (Q): CA 58.309 58.309 58.447 -0.139 RESID 81 (Q): CB 27.518 27.518 28.172 -0.654 RESID 81 (Q): H 8.381 8.381 7.700 0.681 RESID 82 (Y): HA 4.130 4.130 4.353 -0.223 RESID 82 (Y): CA 60.304 60.304 61.781 -1.477 RESID 82 (Y): CB 37.712 37.712 38.417 -0.705 RESID 82 (Y): H 7.824 7.824 8.527 -0.703 RESID 83 (R): HA 3.709 3.709 3.989 -0.280 RESID 83 (R): CA 59.682 59.682 57.342 2.340 RESID 83 (R): CB 29.429 29.429 29.474 -0.045 RESID 83 (R): H 8.180 8.180 8.292 -0.112 RESID 84 (L): HA 3.715 3.715 4.149 -0.434 RESID 84 (L): CA 58.135 58.135 57.996 0.139 RESID 84 (L): CB 41.274 41.274 41.934 -0.660 RESID 84 (L): H 8.215 8.215 7.517 0.698 RESID 85 (E): HA 3.720 3.720 3.986 -0.266 RESID 85 (E): CA 58.286 58.286 58.927 -0.641 RESID 85 (E): CB 28.528 28.528 29.287 -0.759 RESID 85 (E): H 7.620 7.620 8.409 -0.789 RESID 86 (L): HA 3.663 3.663 4.084 -0.421 RESID 86 (L): CA 57.238 57.238 56.323 0.915 RESID 86 (L): CB 41.900 41.900 40.971 0.929 RESID 86 (L): H 8.034 8.034 7.713 0.321 RESID 87 (A): HA 3.694 3.694 3.739 -0.045 RESID 87 (A): CA 54.700 54.700 54.928 -0.228 RESID 87 (A): CB 18.314 18.314 18.415 -0.101 RESID 87 (A): H 8.166 8.166 7.812 0.354 RESID 88 (Q): HA 3.731 3.731 4.123 -0.392 RESID 88 (Q): CA 58.273 58.273 56.438 1.835 RESID 88 (Q): CB 28.090 28.090 28.317 -0.227 RESID 88 (Q): H 8.568 8.568 7.846 0.722 RESID 89 (G): CA 45.466 45.466 45.139 0.327 RESID 89 (G): H 7.812 7.812 7.594 0.218 RESID 90 (A): HA 3.703 3.703 4.567 -0.864 RESID 90 (A): CA 52.478 52.478 52.324 0.154 RESID 90 (A): CB 16.691 16.691 20.100 -3.409 RESID 90 (A): H 7.135 7.135 7.489 -0.354 RESID 91 (V): HA 3.766 3.766 3.914 -0.148 RESID 91 (V): CA 62.858 62.858 63.893 -1.035 RESID 91 (V): CB 31.648 31.648 32.012 -0.364 RESID 91 (V): H 7.126 7.126 7.621 -0.495 RESID 92 (G): CA 44.736 44.736 44.558 0.178 RESID 92 (G): H 7.880 7.880 8.121 -0.241 RESID 93 (S): HA 4.279 4.279 4.608 -0.329 RESID 93 (S): CA 57.702 57.702 57.379 0.323 RESID 93 (S): CB 63.305 63.305 65.690 -2.385 RESID 93 (S): H 7.912 7.912 7.558 0.354 RESID 94 (V): HA 3.956 3.956 4.292 -0.336 RESID 94 (V): CA 61.657 61.657 62.838 -1.181 RESID 94 (V): CB 31.967 31.967 32.041 -0.074 RESID 94 (V): H 7.912 7.912 8.414 -0.501 RESID 95 (Q): HA 4.144 4.144 4.607 -0.463 RESID 95 (Q): CA 54.802 54.802 56.443 -1.641 RESID 95 (Q): CB 28.880 28.880 29.712 -0.832 RESID 95 (Q): H 8.227 8.227 8.857 -0.630 RESID 96 (I): HA 4.113 4.113 4.741 -0.628 RESID 96 (I): CA 57.053 57.053 58.646 -1.593 RESID 96 (I): CB 40.083 40.083 38.246 1.837 RESID 96 (I): H 7.718 7.718 7.527 0.191 RESID 97 (P): HA 4.219 4.219 4.476 -0.257 RESID 97 (P): CA 62.447 62.447 63.176 -0.729 RESID 97 (P): CB 31.535 31.535 32.078 -0.543 RESID 98 (V): HA 3.870 3.870 4.316 -0.446 RESID 98 (V): CA 61.853 61.853 62.495 -0.642 RESID 98 (V): CB 32.192 32.192 32.212 -0.020 RESID 98 (V): H 8.101 8.101 8.119 -0.018 RESID 99 (V): HA 3.849 3.849 4.462 -0.613 RESID 99 (V): CA 61.812 61.812 62.301 -0.489 RESID 99 (V): CB 32.000 32.000 32.760 -0.760 RESID 99 (V): H 8.060 8.060 7.985 0.075 RESID 100 (E): HA 4.136 4.136 4.571 -0.435 RESID 100 (E): CA 55.528 55.528 56.556 -1.028 RESID 100 (E): CB 29.797 29.797 31.986 -2.189 RESID 100 (E): H 8.361 8.361 8.281 0.080 RESID 101 (V): HA 3.872 3.872 4.304 -0.432 RESID 101 (V): CA 61.631 61.631 61.700 -0.069 RESID 101 (V): CB 32.400 32.400 33.299 -0.899 RESID 101 (V): H 8.056 8.056 8.082 -0.026 RESID 102 (D): HA 4.355 4.355 4.724 -0.369 RESID 102 (D): CA 53.748 53.748 54.366 -0.618 RESID 102 (D): CB 40.455 40.455 41.313 -0.858 RESID 102 (D): H 8.182 8.182 8.451 -0.269 RESID 103 (E): HA 4.037 4.037 4.484 -0.447 RESID 103 (E): CA 55.437 55.437 55.191 0.247 RESID 103 (E): CB 29.852 29.852 31.384 -1.532 RESID 103 (E): H 8.059 8.059 7.895 0.164 RESID 104 (L): HA 4.294 4.294 4.313 -0.019 RESID 104 (L): CA 52.196 52.196 53.491 -1.295 RESID 104 (L): CB 40.990 40.990 40.993 -0.003 RESID 104 (L): H 8.093 8.093 8.178 -0.085 RESID 105 (P): HA 4.174 4.174 4.569 -0.395 RESID 105 (P): CA 62.294 62.294 62.860 -0.566 RESID 105 (P): CB 31.442 31.442 32.115 -0.673 RESID 106 (E): HA 3.959 3.959 4.276 -0.317 RESID 106 (E): CA 56.725 56.725 56.891 -0.166 RESID 106 (E): CB 29.294 29.294 28.587 0.707 RESID 106 (E): H 8.400 8.400 8.664 -0.264 RESID 107 (G): CA 44.648 44.648 44.964 -0.316 RESID 108 (Y): HA 4.193 4.193 4.508 -0.315 RESID 108 (Y): CA 57.802 57.802 56.457 1.345 RESID 108 (Y): CB 38.204 38.204 38.741 -0.537 RESID 108 (Y): H 7.696 7.696 7.992 -0.296 RESID 109 (D): HA 4.312 4.312 4.449 -0.137 RESID 109 (D): CA 53.112 53.112 54.292 -1.181 RESID 109 (D): CB 40.552 40.552 40.026 0.526 RESID 109 (D): H 8.168 8.168 8.735 -0.567 RESID 110 (R): HA 4.015 4.015 3.183 0.832 RESID 110 (R): CA 56.033 56.033 56.513 -0.479 RESID 110 (R): CB 29.558 29.558 28.304 1.254 RESID 110 (R): H 8.164 8.164 6.808 1.356 N HA C CA CB H RESID 5 (E): ----- -0.491 ----- -0.575 -0.766 -1.135 RESID 6 (K): ----- -0.300 ----- -0.288 -0.284 -0.147 RESID 7 (Q): ----- -0.176 ----- -0.225 -1.338 0.204 RESID 8 (K): ----- -1.102 ----- 1.013 -1.394 0.707 RESID 9 (E): ----- -0.342 ----- -0.349 -0.965 0.007 RESID 10 (Q): ----- -0.343 ----- 1.208 -1.371 0.257 RESID 11 (G): ----- ----- ----- 2.263 ----- 0.246 RESID 12 (N): ----- -0.550 ----- -0.613 -2.324 0.534 RESID 13 (S): ----- -0.343 ----- 0.910 -1.457 0.020 RESID 14 (L): ----- -0.299 ----- 0.233 -1.320 0.209 RESID 15 (F): ----- -0.907 ----- 1.588 0.000 0.609 RESID 16 (K): ----- -0.313 ----- 2.385 -0.718 0.596 RESID 17 (Q): ----- -0.183 ----- -1.346 1.058 -0.309 RESID 18 (G): ----- ----- ----- -1.184 ----- -0.684 RESID 19 (L): ----- -0.405 ----- -1.122 -2.819 0.210 RESID 20 (Y): ----- -0.307 ----- 0.121 -0.318 -1.084 RESID 21 (R): ----- -0.277 ----- -0.401 -1.588 0.423 RESID 22 (E): ----- -0.359 ----- 0.778 -1.407 1.032 RESID 23 (A): ----- -0.480 ----- 0.949 -1.767 0.549 RESID 24 (V): ----- -0.641 ----- 1.563 -1.488 0.507 RESID 25 (H): ----- -0.161 ----- 0.661 0.251 -0.774 RESID 26 (C): ----- -0.522 ----- 3.307 -2.989 -0.063 RESID 27 (Y): ----- -0.259 ----- 0.361 -3.067 0.722 RESID 28 (D): ----- 0.037 ----- 0.444 -0.831 1.419 RESID 29 (Q): ----- -0.223 ----- -0.640 -0.082 -1.329 RESID 30 (L): ----- -0.145 ----- 0.388 -2.591 -0.055 RESID 31 (I): ----- -0.613 ----- 0.699 0.266 -0.211 RESID 32 (T): ----- -0.762 ----- 1.492 -1.392 0.318 RESID 33 (A): ----- -0.281 ----- 0.582 -0.654 -0.101 RESID 34 (Q): ----- -0.041 ----- ----- 1.363 -0.136 RESID 35 (P): ----- 0.401 ----- -0.154 -0.379 ----- RESID 36 (Q): ----- -0.512 ----- -2.780 -1.263 -0.177 RESID 37 (N): ----- -0.157 ----- -2.141 -1.949 0.532 RESID 38 (P): ----- -0.325 ----- -0.760 -0.017 ----- RESID 39 (V): ----- -0.416 ----- -0.396 0.194 0.069 RESID 40 (G): ----- ----- ----- 1.337 ----- -1.007 RESID 41 (Y): ----- -1.137 ----- 4.573 -0.762 -1.397 RESID 42 (S): ----- -0.941 ----- 2.321 -0.372 -0.258 RESID 43 (N): ----- -0.696 ----- 1.106 -5.010 0.116 RESID 44 (K): ----- -0.569 ----- 0.980 0.221 -0.027 RESID 45 (A): ----- -0.540 ----- 1.705 0.449 -0.129 RESID 46 (M): ----- -0.542 ----- 2.613 -1.748 0.041 RESID 47 (A): ----- -0.532 ----- 2.250 -1.632 0.049 RESID 48 (L): ----- -0.485 ----- 0.602 -2.997 0.285 RESID 49 (I): ----- -0.291 ----- 1.406 0.055 0.535 RESID 50 (K): ----- -0.328 ----- -1.736 -2.779 -1.089 RESID 51 (L): ----- -0.533 ----- -0.145 -0.080 -0.202 RESID 52 (G): ----- ----- ----- -1.104 ----- -0.209 RESID 53 (E): ----- -0.042 ----- -1.839 -0.663 -0.408 RESID 54 (Y): ----- -0.333 ----- -0.889 -0.676 -1.443 RESID 55 (T): ----- -0.235 ----- 0.654 -1.108 -0.152 RESID 56 (Q): ----- -0.352 ----- 1.739 0.041 0.479 RESID 57 (A): ----- -0.824 ----- 1.351 -2.128 0.482 RESID 58 (I): ----- -0.509 ----- 0.753 0.200 -0.369 RESID 59 (Q): ----- -0.416 ----- 0.200 -0.859 -1.033 RESID 60 (M): ----- -0.288 ----- 0.353 1.086 0.387 RESID 61 (C): ----- -0.350 ----- 0.565 -0.596 0.347 RESID 62 (Q): ----- -0.346 ----- 0.429 -0.715 0.425 RESID 63 (Q): ----- -0.855 ----- 2.639 -1.433 0.522 RESID 64 (G): ----- ----- ----- 2.249 ----- 0.476 RESID 65 (L): ----- -0.110 ----- 0.411 -0.204 0.342 RESID 66 (R): ----- -0.280 ----- 0.884 -0.677 -0.733 RESID 67 (Y): ----- 0.110 ----- ----- -1.567 -0.671 RESID 68 (T): ----- 0.086 ----- -2.541 0.408 -0.458 RESID 69 (S): ----- -0.131 ----- -0.804 0.699 ----- RESID 70 (T): ----- -0.244 ----- 0.090 -1.776 0.468 RESID 71 (A): ----- -0.209 ----- -0.278 -0.565 -0.308 RESID 72 (E): ----- -0.045 ----- -0.111 -0.009 0.456 RESID 73 (H): ----- -0.035 ----- 0.483 0.854 0.010 RESID 74 (V): ----- -0.191 ----- 0.723 -0.897 -0.190 RESID 75 (A): ----- -0.034 ----- -0.052 -1.376 0.329 RESID 76 (I): ----- 0.120 ----- -1.987 -0.339 0.114 RESID 77 (R): ----- -0.312 ----- 1.042 -0.632 -0.010 RESID 78 (S): ----- -0.471 ----- 1.776 -2.117 -0.416 RESID 79 (K): ----- -0.235 ----- 0.369 -0.649 -0.988 RESID 80 (L): ----- -0.558 ----- 1.309 0.789 0.727 RESID 81 (Q): ----- -0.387 ----- -0.139 -0.654 0.681 RESID 82 (Y): ----- -0.223 ----- -1.477 -0.705 -0.703 RESID 83 (R): ----- -0.280 ----- 2.340 -0.045 -0.112 RESID 84 (L): ----- -0.434 ----- 0.139 -0.660 0.698 RESID 85 (E): ----- -0.266 ----- -0.641 -0.759 -0.789 RESID 86 (L): ----- -0.421 ----- 0.915 0.929 0.321 RESID 87 (A): ----- -0.045 ----- -0.228 -0.101 0.354 RESID 88 (Q): ----- -0.392 ----- 1.835 -0.227 0.722 RESID 89 (G): ----- ----- ----- 0.327 ----- 0.218 RESID 90 (A): ----- -0.864 ----- 0.154 -3.409 -0.354 RESID 91 (V): ----- -0.148 ----- -1.035 -0.364 -0.495 RESID 92 (G): ----- ----- ----- 0.178 ----- -0.241 RESID 93 (S): ----- -0.329 ----- 0.323 -2.385 0.354 RESID 94 (V): ----- -0.336 ----- -1.181 -0.074 -0.501 RESID 95 (Q): ----- -0.463 ----- -1.641 -0.832 -0.630 RESID 96 (I): ----- -0.628 ----- -1.593 1.837 0.191 RESID 97 (P): ----- -0.257 ----- -0.729 -0.543 ----- RESID 98 (V): ----- -0.446 ----- -0.642 -0.020 -0.018 RESID 99 (V): ----- -0.613 ----- -0.489 -0.760 0.075 RESID 100 (E): ----- -0.435 ----- -1.028 -2.189 0.080 RESID 101 (V): ----- -0.432 ----- -0.069 -0.899 -0.026 RESID 102 (D): ----- -0.369 ----- -0.618 -0.858 -0.269 RESID 103 (E): ----- -0.447 ----- 0.247 -1.532 0.164 RESID 104 (L): ----- -0.019 ----- -1.295 -0.003 -0.085 RESID 105 (P): ----- -0.395 ----- -0.566 -0.673 ----- RESID 106 (E): ----- -0.317 ----- -0.166 0.707 -0.264 RESID 107 (G): ----- ----- ----- -0.316 ----- ----- RESID 108 (Y): ----- -0.315 ----- 1.345 -0.537 -0.296 RESID 109 (D): ----- -0.137 ----- -1.181 0.526 -0.567 RESID 110 (R): ----- 0.832 ----- -0.479 1.254 1.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 115 Average Difference: 0.371 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 105 Average Difference: -0.230 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 99 Average Difference: 0.767 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 101 Average Difference: 0.016 +/- 0.566 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.010 -0.213 RESID 4 (F): CA 61.056 61.056 62.133 -1.077 RESID 4 (F): CB 39.377 39.377 39.279 0.097 RESID 4 (F): H 8.185 8.185 7.809 0.376 RESID 5 (E): HA 3.762 3.762 4.341 -0.579 RESID 5 (E): CA 58.630 58.630 59.037 -0.407 RESID 5 (E): CB 28.448 28.448 29.186 -0.738 RESID 5 (E): H 7.851 7.851 8.946 -1.095 RESID 6 (K): HA 3.870 3.870 4.219 -0.349 RESID 6 (K): CA 58.668 58.668 58.685 -0.017 RESID 6 (K): CB 31.571 31.571 32.029 -0.458 RESID 6 (K): H 7.857 7.857 7.347 0.510 RESID 7 (Q): HA 3.859 3.859 4.185 -0.326 RESID 7 (Q): CA 57.900 57.900 58.188 -0.288 RESID 7 (Q): CB 27.345 27.345 28.449 -1.104 RESID 7 (Q): H 8.147 8.147 8.068 0.079 RESID 8 (K): HA 3.451 3.451 4.419 -0.968 RESID 8 (K): CA 59.742 59.742 58.608 1.133 RESID 8 (K): CB 31.094 31.094 32.543 -1.449 RESID 8 (K): H 8.088 8.088 7.326 0.762 RESID 9 (E): HA 3.885 3.885 4.284 -0.399 RESID 9 (E): CA 58.412 58.412 57.996 0.416 RESID 9 (E): CB 28.592 28.592 29.895 -1.303 RESID 9 (E): H 8.082 8.082 7.610 0.472 RESID 10 (Q): HA 3.936 3.936 4.185 -0.249 RESID 10 (Q): CA 58.261 58.261 57.157 1.104 RESID 10 (Q): CB 27.478 27.478 28.705 -1.227 RESID 10 (Q): H 8.115 8.115 8.399 -0.284 RESID 11 (G): CA 47.285 47.285 44.552 2.733 RESID 11 (G): H 8.306 8.306 7.763 0.543 RESID 12 (N): HA 4.344 4.344 4.791 -0.447 RESID 12 (N): CA 54.928 54.928 55.344 -0.416 RESID 12 (N): CB 36.428 36.428 38.647 -2.219 RESID 12 (N): H 8.516 8.516 8.070 0.446 RESID 13 (S): HA 4.071 4.071 4.318 -0.247 RESID 13 (S): CA 61.067 61.067 60.473 0.594 RESID 13 (S): CB 62.038 62.038 63.214 -1.176 RESID 13 (S): H 8.292 8.292 8.215 0.077 RESID 14 (L): HA 3.789 3.789 4.063 -0.274 RESID 14 (L): CA 57.578 57.578 57.108 0.471 RESID 14 (L): CB 40.268 40.268 41.542 -1.274 RESID 14 (L): H 7.906 7.906 7.570 0.336 RESID 15 (F): HA 3.452 3.452 4.360 -0.908 RESID 15 (F): CA 61.929 61.929 60.094 1.835 RESID 15 (F): CB 39.374 39.374 39.395 -0.021 RESID 15 (F): H 8.761 8.761 7.877 0.884 RESID 16 (K): HA 3.830 3.830 4.266 -0.436 RESID 16 (K): CA 58.832 58.832 56.361 2.471 RESID 16 (K): CB 31.824 31.824 33.207 -1.383 RESID 16 (K): H 8.283 8.283 7.857 0.426 RESID 17 (Q): HA 4.016 4.016 4.207 -0.191 RESID 17 (Q): CA 55.409 55.409 56.644 -1.235 RESID 17 (Q): CB 29.972 29.972 29.217 0.755 RESID 17 (Q): H 7.205 7.205 7.756 -0.551 RESID 18 (G): CA 43.590 43.590 44.839 -1.249 RESID 18 (G): H 7.432 7.432 7.760 -0.328 RESID 19 (L): HA 4.140 4.140 4.649 -0.509 RESID 19 (L): CA 51.818 51.818 53.132 -1.314 RESID 19 (L): CB 38.032 38.032 41.034 -3.002 RESID 19 (L): H 7.400 7.400 7.048 0.352 RESID 20 (Y): HA 3.874 3.874 4.226 -0.352 RESID 20 (Y): CA 60.991 60.991 61.223 -0.232 RESID 20 (Y): CB 37.343 37.343 37.554 -0.211 RESID 20 (Y): H 6.471 6.471 7.705 -1.234 RESID 21 (R): HA 3.649 3.649 4.062 -0.413 RESID 21 (R): CA 58.639 58.639 58.551 0.088 RESID 21 (R): CB 27.920 27.920 29.387 -1.467 RESID 21 (R): H 8.824 8.824 8.382 0.442 RESID 22 (E): HA 3.723 3.723 4.168 -0.445 RESID 22 (E): CA 59.653 59.653 58.096 1.557 RESID 22 (E): CB 27.626 27.626 29.428 -1.802 RESID 22 (E): H 9.162 9.162 8.107 1.055 RESID 23 (A): HA 3.502 3.502 4.129 -0.627 RESID 23 (A): CA 55.223 55.223 53.432 1.791 RESID 23 (A): CB 16.661 16.661 19.044 -2.383 RESID 23 (A): H 8.175 8.175 7.514 0.661 RESID 24 (V): HA 3.131 3.131 3.836 -0.705 RESID 24 (V): CA 67.992 67.992 65.081 2.911 RESID 24 (V): CB 30.527 30.527 32.328 -1.801 RESID 24 (V): H 8.104 8.104 7.501 0.603 RESID 25 (H): HA 4.250 4.250 4.338 -0.088 RESID 25 (H): CA 59.103 59.103 58.935 0.168 RESID 25 (H): CB 29.241 29.241 29.516 -0.275 RESID 25 (H): H 7.151 7.151 8.038 -0.887 RESID 26 (C): HA 3.869 3.869 4.507 -0.638 RESID 26 (C): CA 62.417 62.417 57.306 5.111 RESID 26 (C): CB 25.995 25.995 28.382 -2.387 RESID 26 (C): H 7.127 7.127 7.640 -0.513 RESID 27 (Y): HA 4.278 4.278 4.542 -0.264 RESID 27 (Y): CA 57.449 57.449 57.802 -0.353 RESID 27 (Y): CB 35.722 35.722 38.867 -3.145 RESID 27 (Y): H 8.349 8.349 7.330 1.019 RESID 28 (D): HA 4.281 4.281 4.276 0.005 RESID 28 (D): CA 57.195 57.195 56.794 0.401 RESID 28 (D): CB 39.993 39.993 40.724 -0.730 RESID 28 (D): H 9.039 9.039 7.625 1.414 RESID 29 (Q): HA 3.828 3.828 4.076 -0.248 RESID 29 (Q): CA 57.354 57.354 58.030 -0.676 RESID 29 (Q): CB 27.411 27.411 27.346 0.065 RESID 29 (Q): H 7.158 7.158 8.554 -1.396 RESID 30 (L): HA 3.793 3.793 3.986 -0.193 RESID 30 (L): CA 56.887 56.887 56.414 0.472 RESID 30 (L): CB 39.013 39.013 41.742 -2.728 RESID 30 (L): H 7.275 7.275 7.211 0.064 RESID 31 (I): HA 3.123 3.123 3.774 -0.651 RESID 31 (I): CA 64.236 64.236 63.551 0.685 RESID 31 (I): CB 37.988 37.988 37.710 0.278 RESID 31 (I): H 7.116 7.116 7.298 -0.182 RESID 32 (T): HA 3.595 3.595 4.321 -0.726 RESID 32 (T): CA 65.195 65.195 63.440 1.755 RESID 32 (T): CB 68.221 68.221 69.229 -1.008 RESID 32 (T): H 7.612 7.612 7.703 -0.091 RESID 33 (A): HA 4.014 4.014 4.520 -0.506 RESID 33 (A): CA 54.048 54.048 53.099 0.949 RESID 33 (A): CB 19.326 19.326 20.571 -1.245 RESID 33 (A): H 7.474 7.474 7.199 0.275 RESID 34 (Q): HA 4.608 4.608 4.708 -0.100 RESID 34 (Q): CB 29.500 29.500 29.119 0.381 RESID 34 (Q): H 7.800 7.800 8.214 -0.414 RESID 35 (P): HA 4.579 4.579 4.349 0.230 RESID 35 (P): CA 63.794 63.794 63.897 -0.103 RESID 35 (P): CB 31.466 31.466 31.959 -0.493 RESID 36 (Q): HA 3.074 3.074 3.471 -0.397 RESID 36 (Q): CA 53.509 53.509 55.794 -2.285 RESID 36 (Q): CB 26.480 26.480 27.592 -1.112 RESID 36 (Q): H 8.157 8.157 8.469 -0.312 RESID 37 (N): HA 4.894 4.894 4.963 -0.069 RESID 37 (N): CA 48.566 48.566 50.946 -2.380 RESID 37 (N): CB 39.206 39.206 41.065 -1.859 RESID 37 (N): H 7.607 7.607 7.119 0.488 RESID 38 (P): HA 4.365 4.365 4.707 -0.342 RESID 38 (P): CA 63.962 63.962 64.948 -0.986 RESID 38 (P): CB 32.142 32.142 32.148 -0.006 RESID 39 (V): HA 3.408 3.408 3.898 -0.490 RESID 39 (V): CA 65.809 65.809 65.284 0.525 RESID 39 (V): CB 31.405 31.405 31.709 -0.304 RESID 39 (V): H 8.046 8.046 8.014 0.031 RESID 40 (G): CA 48.097 48.097 46.693 1.404 RESID 40 (G): H 7.179 7.179 8.033 -0.854 RESID 41 (Y): HA 3.681 3.681 4.811 -1.130 RESID 41 (Y): CA 60.760 60.760 56.252 4.508 RESID 41 (Y): CB 37.261 37.261 38.211 -0.950 RESID 41 (Y): H 6.239 6.239 7.607 -1.368 RESID 42 (S): HA 3.677 3.677 4.643 -0.966 RESID 42 (S): CA 60.490 60.490 57.667 2.823 RESID 42 (S): CB 63.130 63.130 63.523 -0.393 RESID 42 (S): H 7.655 7.655 7.809 -0.154 RESID 43 (N): HA 3.737 3.737 4.400 -0.663 RESID 43 (N): CA 54.810 54.810 53.661 1.149 RESID 43 (N): CB 33.790 33.790 38.588 -4.798 RESID 43 (N): H 7.880 7.880 7.890 -0.010 RESID 44 (K): HA 3.680 3.680 4.294 -0.614 RESID 44 (K): CA 60.631 60.631 59.510 1.121 RESID 44 (K): CB 32.881 32.881 32.702 0.179 RESID 44 (K): H 7.899 7.899 8.058 -0.159 RESID 45 (A): HA 3.671 3.671 4.209 -0.538 RESID 45 (A): CA 55.492 55.492 53.849 1.643 RESID 45 (A): CB 18.800 18.800 18.208 0.592 RESID 45 (A): H 8.355 8.355 8.464 -0.109 RESID 46 (M): HA 3.982 3.982 4.590 -0.609 RESID 46 (M): CA 57.400 57.400 55.373 2.027 RESID 46 (M): CB 32.464 32.464 34.025 -1.561 RESID 46 (M): H 7.288 7.288 7.255 0.034 RESID 47 (A): HA 4.009 4.009 4.713 -0.704 RESID 47 (A): CA 55.099 55.099 53.508 1.591 RESID 47 (A): CB 18.343 18.343 21.014 -2.671 RESID 47 (A): H 7.511 7.511 7.902 -0.391 RESID 48 (L): HA 3.731 3.731 4.011 -0.280 RESID 48 (L): CA 57.358 57.358 57.850 -0.492 RESID 48 (L): CB 40.440 40.440 42.212 -1.772 RESID 48 (L): H 8.337 8.337 8.153 0.184 RESID 49 (I): HA 3.084 3.084 2.851 0.233 RESID 49 (I): CA 65.816 65.816 64.142 1.674 RESID 49 (I): CB 37.182 37.182 37.230 -0.048 RESID 49 (I): H 8.210 8.210 7.960 0.250 RESID 50 (K): HA 3.649 3.649 3.809 -0.160 RESID 50 (K): CA 56.053 56.053 57.942 -1.889 RESID 50 (K): CB 28.625 28.625 31.598 -2.973 RESID 50 (K): H 7.042 7.042 7.760 -0.718 RESID 51 (L): HA 4.015 4.015 4.312 -0.297 RESID 51 (L): CA 54.387 54.387 55.276 -0.889 RESID 51 (L): CB 43.192 43.192 42.523 0.669 RESID 51 (L): H 6.940 6.940 7.267 -0.327 RESID 52 (G): CA 44.130 44.130 44.847 -0.717 RESID 52 (G): H 7.478 7.478 7.364 0.114 RESID 53 (E): HA 4.282 4.282 4.461 -0.179 RESID 53 (E): CA 53.077 53.077 54.707 -1.630 RESID 53 (E): CB 26.912 26.912 27.514 -0.602 RESID 53 (E): H 7.574 7.574 8.007 -0.433 RESID 54 (Y): HA 3.784 3.784 4.053 -0.269 RESID 54 (Y): CA 60.966 60.966 62.036 -1.070 RESID 54 (Y): CB 37.351 37.351 38.252 -0.900 RESID 54 (Y): H 6.775 6.775 8.050 -1.275 RESID 55 (T): HA 3.736 3.736 4.067 -0.331 RESID 55 (T): CA 66.526 66.526 66.191 0.336 RESID 55 (T): CB 67.280 67.280 68.499 -1.220 RESID 55 (T): H 8.439 8.439 8.547 -0.108 RESID 56 (Q): HA 3.994 3.994 4.344 -0.350 RESID 56 (Q): CA 58.469 58.469 57.492 0.977 RESID 56 (Q): CB 28.614 28.614 28.091 0.523 RESID 56 (Q): H 8.211 8.211 7.786 0.425 RESID 57 (A): HA 3.676 3.676 4.200 -0.524 RESID 57 (A): CA 54.841 54.841 54.599 0.242 RESID 57 (A): CB 18.034 18.034 19.347 -1.313 RESID 57 (A): H 8.172 8.172 7.648 0.524 RESID 58 (I): HA 3.193 3.193 3.666 -0.473 RESID 58 (I): CA 66.031 66.031 64.784 1.246 RESID 58 (I): CB 38.064 38.064 37.610 0.454 RESID 58 (I): H 8.283 8.283 7.647 0.636 RESID 59 (Q): HA 3.726 3.726 4.146 -0.420 RESID 59 (Q): CA 58.242 58.242 58.327 -0.085 RESID 59 (Q): CB 27.488 27.488 28.572 -1.083 RESID 59 (Q): H 7.157 7.157 8.250 -1.093 RESID 60 (M): HA 4.466 4.466 4.686 -0.220 RESID 60 (M): CA 56.520 56.520 56.281 0.239 RESID 60 (M): CB 34.633 34.633 34.208 0.425 RESID 60 (M): H 8.088 8.088 7.594 0.494 RESID 61 (C): HA 3.921 3.921 4.203 -0.282 RESID 61 (C): CA 63.386 63.386 63.524 -0.138 RESID 61 (C): CB 27.292 27.292 27.410 -0.118 RESID 61 (C): H 8.384 8.384 8.047 0.337 RESID 62 (Q): HA 3.717 3.717 4.086 -0.369 RESID 62 (Q): CA 58.400 58.400 57.662 0.738 RESID 62 (Q): CB 27.400 27.400 28.023 -0.623 RESID 62 (Q): H 8.274 8.274 8.096 0.178 RESID 63 (Q): HA 3.517 3.517 4.371 -0.854 RESID 63 (Q): CA 58.183 58.183 55.177 3.006 RESID 63 (Q): CB 27.937 27.937 29.816 -1.879 RESID 63 (Q): H 7.749 7.749 7.408 0.341 RESID 64 (G): CA 47.401 47.401 45.137 2.264 RESID 64 (G): H 8.029 8.029 7.522 0.507 RESID 65 (L): HA 3.910 3.910 4.008 -0.098 RESID 65 (L): CA 56.300 56.300 56.087 0.213 RESID 65 (L): CB 41.395 41.395 41.696 -0.301 RESID 65 (L): H 7.908 7.908 7.933 -0.025 RESID 66 (R): HA 3.649 3.649 3.868 -0.219 RESID 66 (R): CA 57.624 57.624 56.980 0.645 RESID 66 (R): CB 28.748 28.748 29.309 -0.561 RESID 66 (R): H 6.974 6.974 7.771 -0.797 RESID 67 (Y): HA 4.709 4.709 4.649 0.060 RESID 67 (Y): CB 38.621 38.621 39.678 -1.057 RESID 67 (Y): H 7.069 7.069 7.759 -0.690 RESID 68 (T): HA 4.370 4.370 4.565 -0.195 RESID 68 (T): CA 59.524 59.524 60.936 -1.412 RESID 68 (T): CB 69.067 69.067 68.871 0.197 RESID 68 (T): H 7.041 7.041 7.664 -0.623 RESID 69 (S): HA 4.317 4.317 4.375 -0.058 RESID 69 (S): CA 58.836 58.836 59.976 -1.140 RESID 69 (S): CB 63.332 63.332 62.883 0.449 RESID 70 (T): HA 4.321 4.321 4.462 -0.141 RESID 70 (T): CA 60.639 60.639 60.688 -0.049 RESID 70 (T): CB 69.491 69.491 70.322 -0.831 RESID 70 (T): H 7.816 7.816 7.220 0.596 RESID 71 (A): HA 3.999 3.999 4.193 -0.194 RESID 71 (A): CA 53.708 53.708 54.213 -0.505 RESID 71 (A): CB 18.000 18.000 18.635 -0.635 RESID 71 (A): H 8.433 8.433 8.744 -0.311 RESID 72 (E): HA 3.968 3.968 3.965 0.003 RESID 72 (E): CA 57.354 57.354 57.772 -0.418 RESID 72 (E): CB 28.943 28.943 29.086 -0.143 RESID 72 (E): H 8.197 8.197 7.844 0.353 RESID 73 (H): HA 4.850 4.850 4.878 -0.028 RESID 73 (H): CA 55.123 55.123 54.778 0.345 RESID 73 (H): CB 30.987 30.987 30.655 0.331 RESID 73 (H): H 7.525 7.525 7.630 -0.105 RESID 74 (V): HA 3.510 3.510 3.729 -0.219 RESID 74 (V): CA 66.156 66.156 65.188 0.968 RESID 74 (V): CB 31.186 31.186 31.662 -0.476 RESID 74 (V): H 7.204 7.204 7.430 -0.226 RESID 75 (A): HA 4.101 4.101 4.110 -0.009 RESID 75 (A): CA 54.500 54.500 54.594 -0.094 RESID 75 (A): CB 17.282 17.282 18.774 -1.492 RESID 75 (A): H 8.494 8.494 8.183 0.311 RESID 76 (I): HA 3.864 3.864 3.749 0.115 RESID 76 (I): CA 62.100 62.100 64.110 -2.010 RESID 76 (I): CB 37.072 37.072 37.453 -0.381 RESID 76 (I): H 7.972 7.972 7.857 0.115 RESID 77 (R): HA 3.734 3.734 4.071 -0.337 RESID 77 (R): CA 59.732 59.732 58.800 0.932 RESID 77 (R): CB 29.800 29.800 30.370 -0.570 RESID 77 (R): H 8.540 8.540 8.647 -0.107 RESID 78 (S): HA 4.096 4.096 4.606 -0.510 RESID 78 (S): CA 61.213 61.213 59.207 2.006 RESID 78 (S): CB 62.023 62.023 65.207 -3.184 RESID 78 (S): H 7.689 7.689 8.009 -0.320 RESID 79 (K): HA 3.998 3.998 4.309 -0.311 RESID 79 (K): CA 58.682 58.682 57.986 0.696 RESID 79 (K): CB 31.678 31.678 32.359 -0.681 RESID 79 (K): H 7.328 7.328 8.159 -0.831 RESID 80 (L): HA 3.699 3.699 4.266 -0.567 RESID 80 (L): CA 58.230 58.230 57.299 0.931 RESID 80 (L): CB 42.289 42.289 41.672 0.617 RESID 80 (L): H 8.470 8.470 8.076 0.394 RESID 81 (Q): HA 3.699 3.699 4.073 -0.374 RESID 81 (Q): CA 58.309 58.309 58.402 -0.093 RESID 81 (Q): CB 27.518 27.518 28.219 -0.701 RESID 81 (Q): H 8.381 8.381 8.043 0.338 RESID 82 (Y): HA 4.130 4.130 4.244 -0.114 RESID 82 (Y): CA 60.304 60.304 61.432 -1.128 RESID 82 (Y): CB 37.712 37.712 38.422 -0.710 RESID 82 (Y): H 7.824 7.824 8.022 -0.198 RESID 83 (R): HA 3.709 3.709 4.033 -0.324 RESID 83 (R): CA 59.682 59.682 57.274 2.408 RESID 83 (R): CB 29.429 29.429 29.879 -0.450 RESID 83 (R): H 8.180 8.180 7.916 0.264 RESID 84 (L): HA 3.715 3.715 4.162 -0.447 RESID 84 (L): CA 58.135 58.135 57.677 0.458 RESID 84 (L): CB 41.274 41.274 42.008 -0.734 RESID 84 (L): H 8.215 8.215 7.689 0.526 RESID 85 (E): HA 3.720 3.720 4.192 -0.472 RESID 85 (E): CA 58.286 58.286 57.667 0.619 RESID 85 (E): CB 28.528 28.528 29.997 -1.469 RESID 85 (E): H 7.620 7.620 7.757 -0.137 RESID 86 (L): HA 3.663 3.663 4.475 -0.812 RESID 86 (L): CA 57.238 57.238 55.767 1.471 RESID 86 (L): CB 41.900 41.900 43.138 -1.238 RESID 86 (L): H 8.034 8.034 7.490 0.544 RESID 87 (A): HA 3.694 3.694 4.030 -0.336 RESID 87 (A): CA 54.700 54.700 54.786 -0.086 RESID 87 (A): CB 18.314 18.314 18.462 -0.148 RESID 87 (A): H 8.166 8.166 8.317 -0.151 RESID 88 (Q): HA 3.731 3.731 4.159 -0.428 RESID 88 (Q): CA 58.273 58.273 57.043 1.230 RESID 88 (Q): CB 28.090 28.090 28.404 -0.314 RESID 88 (Q): H 8.568 8.568 8.491 0.077 RESID 89 (G): CA 45.466 45.466 45.964 -0.498 RESID 89 (G): H 7.812 7.812 7.679 0.133 RESID 90 (A): HA 3.703 3.703 4.113 -0.410 RESID 90 (A): CA 52.478 52.478 54.010 -1.532 RESID 90 (A): CB 16.691 16.691 18.331 -1.640 RESID 90 (A): H 7.135 7.135 8.387 -1.252 RESID 91 (V): HA 3.766 3.766 3.745 0.021 RESID 91 (V): CA 62.858 62.858 63.566 -0.708 RESID 91 (V): CB 31.648 31.648 32.215 -0.567 RESID 91 (V): H 7.126 7.126 7.757 -0.631 RESID 92 (G): CA 44.736 44.736 45.140 -0.404 RESID 92 (G): H 7.880 7.880 7.668 0.212 RESID 93 (S): HA 4.279 4.279 4.655 -0.376 RESID 93 (S): CA 57.702 57.702 57.310 0.392 RESID 93 (S): CB 63.305 63.305 65.903 -2.598 RESID 93 (S): H 7.912 7.912 7.346 0.566 RESID 94 (V): HA 3.956 3.956 4.292 -0.336 RESID 94 (V): CA 61.657 61.657 62.911 -1.254 RESID 94 (V): CB 31.967 31.967 32.695 -0.728 RESID 94 (V): H 7.912 7.912 8.407 -0.495 RESID 95 (Q): HA 4.144 4.144 4.560 -0.416 RESID 95 (Q): CA 54.802 54.802 56.421 -1.619 RESID 95 (Q): CB 28.880 28.880 30.238 -1.357 RESID 95 (Q): H 8.227 8.227 8.421 -0.194 RESID 96 (I): HA 4.113 4.113 4.516 -0.403 RESID 96 (I): CA 57.053 57.053 59.540 -2.487 RESID 96 (I): CB 40.083 40.083 37.403 2.680 RESID 96 (I): H 7.718 7.718 7.629 0.089 RESID 97 (P): HA 4.219 4.219 4.515 -0.296 RESID 97 (P): CA 62.447 62.447 63.144 -0.697 RESID 97 (P): CB 31.535 31.535 32.674 -1.139 RESID 98 (V): HA 3.870 3.870 4.336 -0.466 RESID 98 (V): CA 61.853 61.853 62.984 -1.131 RESID 98 (V): CB 32.192 32.192 32.455 -0.262 RESID 98 (V): H 8.101 8.101 8.158 -0.057 RESID 99 (V): HA 3.849 3.849 4.438 -0.589 RESID 99 (V): CA 61.812 61.812 62.138 -0.326 RESID 99 (V): CB 32.000 32.000 32.712 -0.711 RESID 99 (V): H 8.060 8.060 8.036 0.024 RESID 100 (E): HA 4.136 4.136 4.483 -0.347 RESID 100 (E): CA 55.528 55.528 56.104 -0.576 RESID 100 (E): CB 29.797 29.797 31.602 -1.805 RESID 100 (E): H 8.361 8.361 8.341 0.020 RESID 101 (V): HA 3.872 3.872 4.442 -0.570 RESID 101 (V): CA 61.631 61.631 61.336 0.295 RESID 101 (V): CB 32.400 32.400 34.549 -2.149 RESID 101 (V): H 8.056 8.056 8.688 -0.632 RESID 102 (D): HA 4.355 4.355 5.056 -0.701 RESID 102 (D): CA 53.748 53.748 53.698 0.050 RESID 102 (D): CB 40.455 40.455 43.816 -3.361 RESID 102 (D): H 8.182 8.182 8.673 -0.491 RESID 103 (E): HA 4.037 4.037 4.554 -0.517 RESID 103 (E): CA 55.437 55.437 55.554 -0.117 RESID 103 (E): CB 29.852 29.852 31.177 -1.325 RESID 103 (E): H 8.059 8.059 8.363 -0.304 RESID 104 (L): HA 4.294 4.294 4.393 -0.099 RESID 104 (L): CA 52.196 52.196 53.852 -1.656 RESID 104 (L): CB 40.990 40.990 41.074 -0.084 RESID 104 (L): H 8.093 8.093 8.267 -0.174 RESID 105 (P): HA 4.174 4.174 4.560 -0.386 RESID 105 (P): CA 62.294 62.294 62.897 -0.603 RESID 105 (P): CB 31.442 31.442 32.247 -0.805 RESID 106 (E): HA 3.959 3.959 4.269 -0.310 RESID 106 (E): CA 56.725 56.725 56.854 -0.129 RESID 106 (E): CB 29.294 29.294 29.121 0.173 RESID 106 (E): H 8.400 8.400 8.598 -0.198 RESID 107 (G): CA 44.648 44.648 44.841 -0.193 RESID 108 (Y): HA 4.193 4.193 4.660 -0.467 RESID 108 (Y): CA 57.802 57.802 56.536 1.266 RESID 108 (Y): CB 38.204 38.204 38.691 -0.487 RESID 108 (Y): H 7.696 7.696 8.051 -0.355 RESID 109 (D): HA 4.312 4.312 4.478 -0.166 RESID 109 (D): CA 53.112 53.112 55.111 -2.000 RESID 109 (D): CB 40.552 40.552 39.623 0.929 RESID 109 (D): H 8.168 8.168 8.732 -0.564 RESID 110 (R): HA 4.015 4.015 3.576 0.439 RESID 110 (R): CA 56.033 56.033 56.653 -0.620 RESID 110 (R): CB 29.558 29.558 28.982 0.576 RESID 110 (R): H 8.164 8.164 7.094 1.070 N HA C CA CB H RESID 5 (E): ----- -0.579 ----- -0.407 -0.738 -1.095 RESID 6 (K): ----- -0.349 ----- -0.017 -0.458 0.510 RESID 7 (Q): ----- -0.326 ----- -0.288 -1.104 0.079 RESID 8 (K): ----- -0.968 ----- 1.133 -1.449 0.762 RESID 9 (E): ----- -0.399 ----- 0.416 -1.303 0.472 RESID 10 (Q): ----- -0.249 ----- 1.104 -1.227 -0.284 RESID 11 (G): ----- ----- ----- 2.733 ----- 0.543 RESID 12 (N): ----- -0.447 ----- -0.416 -2.219 0.446 RESID 13 (S): ----- -0.247 ----- 0.594 -1.176 0.077 RESID 14 (L): ----- -0.274 ----- 0.471 -1.274 0.336 RESID 15 (F): ----- -0.908 ----- 1.835 -0.021 0.884 RESID 16 (K): ----- -0.436 ----- 2.471 -1.383 0.426 RESID 17 (Q): ----- -0.191 ----- -1.235 0.755 -0.551 RESID 18 (G): ----- ----- ----- -1.249 ----- -0.328 RESID 19 (L): ----- -0.509 ----- -1.314 -3.002 0.352 RESID 20 (Y): ----- -0.352 ----- -0.232 -0.211 -1.234 RESID 21 (R): ----- -0.413 ----- 0.088 -1.467 0.442 RESID 22 (E): ----- -0.445 ----- 1.557 -1.802 1.055 RESID 23 (A): ----- -0.627 ----- 1.791 -2.383 0.661 RESID 24 (V): ----- -0.705 ----- 2.911 -1.801 0.603 RESID 25 (H): ----- -0.088 ----- 0.168 -0.275 -0.887 RESID 26 (C): ----- -0.638 ----- 5.111 -2.387 -0.513 RESID 27 (Y): ----- -0.264 ----- -0.353 -3.145 1.019 RESID 28 (D): ----- 0.005 ----- 0.401 -0.730 1.414 RESID 29 (Q): ----- -0.248 ----- -0.676 0.065 -1.396 RESID 30 (L): ----- -0.193 ----- 0.472 -2.728 0.064 RESID 31 (I): ----- -0.651 ----- 0.685 0.278 -0.182 RESID 32 (T): ----- -0.726 ----- 1.755 -1.008 -0.091 RESID 33 (A): ----- -0.506 ----- 0.949 -1.245 0.275 RESID 34 (Q): ----- -0.100 ----- ----- 0.381 -0.414 RESID 35 (P): ----- 0.230 ----- -0.103 -0.493 ----- RESID 36 (Q): ----- -0.397 ----- -2.285 -1.112 -0.312 RESID 37 (N): ----- -0.069 ----- -2.380 -1.859 0.488 RESID 38 (P): ----- -0.342 ----- -0.986 -0.006 ----- RESID 39 (V): ----- -0.490 ----- 0.525 -0.304 0.031 RESID 40 (G): ----- ----- ----- 1.404 ----- -0.854 RESID 41 (Y): ----- -1.130 ----- 4.508 -0.950 -1.368 RESID 42 (S): ----- -0.966 ----- 2.823 -0.393 -0.154 RESID 43 (N): ----- -0.663 ----- 1.149 -4.798 -0.010 RESID 44 (K): ----- -0.614 ----- 1.121 0.179 -0.159 RESID 45 (A): ----- -0.538 ----- 1.643 0.592 -0.109 RESID 46 (M): ----- -0.609 ----- 2.027 -1.561 0.034 RESID 47 (A): ----- -0.704 ----- 1.591 -2.671 -0.391 RESID 48 (L): ----- -0.280 ----- -0.492 -1.772 0.184 RESID 49 (I): ----- 0.233 ----- 1.674 -0.048 0.250 RESID 50 (K): ----- -0.160 ----- -1.889 -2.973 -0.718 RESID 51 (L): ----- -0.297 ----- -0.889 0.669 -0.327 RESID 52 (G): ----- ----- ----- -0.717 ----- 0.114 RESID 53 (E): ----- -0.179 ----- -1.630 -0.602 -0.433 RESID 54 (Y): ----- -0.269 ----- -1.070 -0.900 -1.275 RESID 55 (T): ----- -0.331 ----- 0.336 -1.220 -0.108 RESID 56 (Q): ----- -0.350 ----- 0.977 0.523 0.425 RESID 57 (A): ----- -0.524 ----- 0.242 -1.313 0.524 RESID 58 (I): ----- -0.473 ----- 1.246 0.454 0.636 RESID 59 (Q): ----- -0.420 ----- -0.085 -1.083 -1.093 RESID 60 (M): ----- -0.220 ----- 0.239 0.425 0.494 RESID 61 (C): ----- -0.282 ----- -0.138 -0.118 0.337 RESID 62 (Q): ----- -0.369 ----- 0.738 -0.623 0.178 RESID 63 (Q): ----- -0.854 ----- 3.006 -1.879 0.341 RESID 64 (G): ----- ----- ----- 2.264 ----- 0.507 RESID 65 (L): ----- -0.098 ----- 0.213 -0.301 -0.025 RESID 66 (R): ----- -0.219 ----- 0.645 -0.561 -0.797 RESID 67 (Y): ----- 0.060 ----- ----- -1.057 -0.690 RESID 68 (T): ----- -0.195 ----- -1.412 0.197 -0.623 RESID 69 (S): ----- -0.058 ----- -1.140 0.449 ----- RESID 70 (T): ----- -0.141 ----- -0.049 -0.831 0.596 RESID 71 (A): ----- -0.194 ----- -0.505 -0.635 -0.311 RESID 72 (E): ----- 0.003 ----- -0.418 -0.143 0.353 RESID 73 (H): ----- -0.028 ----- 0.345 0.331 -0.105 RESID 74 (V): ----- -0.219 ----- 0.968 -0.476 -0.226 RESID 75 (A): ----- -0.009 ----- -0.094 -1.492 0.311 RESID 76 (I): ----- 0.115 ----- -2.010 -0.381 0.115 RESID 77 (R): ----- -0.337 ----- 0.932 -0.570 -0.107 RESID 78 (S): ----- -0.510 ----- 2.006 -3.184 -0.320 RESID 79 (K): ----- -0.311 ----- 0.696 -0.681 -0.831 RESID 80 (L): ----- -0.567 ----- 0.931 0.617 0.394 RESID 81 (Q): ----- -0.374 ----- -0.093 -0.701 0.338 RESID 82 (Y): ----- -0.114 ----- -1.128 -0.710 -0.198 RESID 83 (R): ----- -0.324 ----- 2.408 -0.450 0.264 RESID 84 (L): ----- -0.447 ----- 0.458 -0.734 0.526 RESID 85 (E): ----- -0.472 ----- 0.619 -1.469 -0.137 RESID 86 (L): ----- -0.812 ----- 1.471 -1.238 0.544 RESID 87 (A): ----- -0.336 ----- -0.086 -0.148 -0.151 RESID 88 (Q): ----- -0.428 ----- 1.230 -0.314 0.077 RESID 89 (G): ----- ----- ----- -0.498 ----- 0.133 RESID 90 (A): ----- -0.410 ----- -1.532 -1.640 -1.252 RESID 91 (V): ----- 0.021 ----- -0.708 -0.567 -0.631 RESID 92 (G): ----- ----- ----- -0.404 ----- 0.212 RESID 93 (S): ----- -0.376 ----- 0.392 -2.598 0.566 RESID 94 (V): ----- -0.336 ----- -1.254 -0.728 -0.495 RESID 95 (Q): ----- -0.416 ----- -1.619 -1.357 -0.194 RESID 96 (I): ----- -0.403 ----- -2.487 2.680 0.089 RESID 97 (P): ----- -0.296 ----- -0.697 -1.139 ----- RESID 98 (V): ----- -0.466 ----- -1.131 -0.262 -0.057 RESID 99 (V): ----- -0.589 ----- -0.326 -0.711 0.024 RESID 100 (E): ----- -0.347 ----- -0.576 -1.805 0.020 RESID 101 (V): ----- -0.570 ----- 0.295 -2.149 -0.632 RESID 102 (D): ----- -0.701 ----- 0.050 -3.361 -0.491 RESID 103 (E): ----- -0.517 ----- -0.117 -1.325 -0.304 RESID 104 (L): ----- -0.099 ----- -1.656 -0.084 -0.174 RESID 105 (P): ----- -0.386 ----- -0.603 -0.805 ----- RESID 106 (E): ----- -0.310 ----- -0.129 0.173 -0.198 RESID 107 (G): ----- ----- ----- -0.193 ----- ----- RESID 108 (Y): ----- -0.467 ----- 1.266 -0.487 -0.355 RESID 109 (D): ----- -0.166 ----- -2.000 0.929 -0.564 RESID 110 (R): ----- 0.439 ----- -0.620 0.576 1.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 115 Average Difference: 0.385 +/- 0.298 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: 1.407 ppm Count: 105 Average Difference: -0.244 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 99 Average Difference: 0.868 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 101 Average Difference: 0.032 +/- 0.566 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.732 -0.935 RESID 4 (F): CA 61.056 61.056 58.904 2.152 RESID 4 (F): CB 39.377 39.377 40.576 -1.199 RESID 4 (F): H 8.185 8.185 8.629 -0.444 RESID 5 (E): HA 3.762 3.762 4.390 -0.628 RESID 5 (E): CA 58.630 58.630 58.796 -0.166 RESID 5 (E): CB 28.448 28.448 29.493 -1.045 RESID 5 (E): H 7.851 7.851 8.841 -0.990 RESID 6 (K): HA 3.870 3.870 4.016 -0.146 RESID 6 (K): CA 58.668 58.668 59.790 -1.122 RESID 6 (K): CB 31.571 31.571 32.086 -0.514 RESID 6 (K): H 7.857 7.857 8.299 -0.442 RESID 7 (Q): HA 3.859 3.859 4.074 -0.215 RESID 7 (Q): CA 57.900 57.900 58.368 -0.468 RESID 7 (Q): CB 27.345 27.345 28.299 -0.954 RESID 7 (Q): H 8.147 8.147 8.335 -0.188 RESID 8 (K): HA 3.451 3.451 4.508 -1.057 RESID 8 (K): CA 59.742 59.742 58.774 0.968 RESID 8 (K): CB 31.094 31.094 32.512 -1.418 RESID 8 (K): H 8.088 8.088 7.338 0.750 RESID 9 (E): HA 3.885 3.885 4.267 -0.382 RESID 9 (E): CA 58.412 58.412 58.895 -0.483 RESID 9 (E): CB 28.592 28.592 29.770 -1.178 RESID 9 (E): H 8.082 8.082 8.195 -0.113 RESID 10 (Q): HA 3.936 3.936 4.236 -0.300 RESID 10 (Q): CA 58.261 58.261 57.161 1.099 RESID 10 (Q): CB 27.478 27.478 28.690 -1.212 RESID 10 (Q): H 8.115 8.115 8.006 0.109 RESID 11 (G): CA 47.285 47.285 44.747 2.538 RESID 11 (G): H 8.306 8.306 7.850 0.456 RESID 12 (N): HA 4.344 4.344 4.877 -0.533 RESID 12 (N): CA 54.928 54.928 55.580 -0.652 RESID 12 (N): CB 36.428 36.428 38.459 -2.031 RESID 12 (N): H 8.516 8.516 7.896 0.620 RESID 13 (S): HA 4.071 4.071 4.424 -0.353 RESID 13 (S): CA 61.067 61.067 60.389 0.678 RESID 13 (S): CB 62.038 62.038 63.357 -1.319 RESID 13 (S): H 8.292 8.292 8.262 0.030 RESID 14 (L): HA 3.789 3.789 4.058 -0.269 RESID 14 (L): CA 57.578 57.578 57.375 0.203 RESID 14 (L): CB 40.268 40.268 41.775 -1.507 RESID 14 (L): H 7.906 7.906 7.672 0.234 RESID 15 (F): HA 3.452 3.452 4.372 -0.920 RESID 15 (F): CA 61.929 61.929 60.241 1.688 RESID 15 (F): CB 39.374 39.374 39.359 0.015 RESID 15 (F): H 8.761 8.761 8.084 0.677 RESID 16 (K): HA 3.830 3.830 4.154 -0.324 RESID 16 (K): CA 58.832 58.832 56.456 2.376 RESID 16 (K): CB 31.824 31.824 32.570 -0.746 RESID 16 (K): H 8.283 8.283 7.748 0.535 RESID 17 (Q): HA 4.016 4.016 4.245 -0.229 RESID 17 (Q): CA 55.409 55.409 56.950 -1.541 RESID 17 (Q): CB 29.972 29.972 29.317 0.655 RESID 17 (Q): H 7.205 7.205 7.526 -0.321 RESID 18 (G): CA 43.590 43.590 44.932 -1.342 RESID 18 (G): H 7.432 7.432 8.074 -0.642 RESID 19 (L): HA 4.140 4.140 4.552 -0.412 RESID 19 (L): CA 51.818 51.818 53.053 -1.235 RESID 19 (L): CB 38.032 38.032 40.892 -2.860 RESID 19 (L): H 7.400 7.400 7.213 0.187 RESID 20 (Y): HA 3.874 3.874 4.210 -0.336 RESID 20 (Y): CA 60.991 60.991 60.599 0.392 RESID 20 (Y): CB 37.343 37.343 37.574 -0.231 RESID 20 (Y): H 6.471 6.471 7.614 -1.143 RESID 21 (R): HA 3.649 3.649 4.037 -0.388 RESID 21 (R): CA 58.639 58.639 58.648 -0.009 RESID 21 (R): CB 27.920 27.920 29.375 -1.455 RESID 21 (R): H 8.824 8.824 8.429 0.395 RESID 22 (E): HA 3.723 3.723 4.184 -0.461 RESID 22 (E): CA 59.653 59.653 58.577 1.076 RESID 22 (E): CB 27.626 27.626 29.322 -1.696 RESID 22 (E): H 9.162 9.162 8.306 0.856 RESID 23 (A): HA 3.502 3.502 3.961 -0.459 RESID 23 (A): CA 55.223 55.223 54.393 0.830 RESID 23 (A): CB 16.661 16.661 18.352 -1.691 RESID 23 (A): H 8.175 8.175 7.730 0.445 RESID 24 (V): HA 3.131 3.131 3.713 -0.582 RESID 24 (V): CA 67.992 67.992 66.565 1.427 RESID 24 (V): CB 30.527 30.527 31.907 -1.380 RESID 24 (V): H 8.104 8.104 7.790 0.314 RESID 25 (H): HA 4.250 4.250 4.425 -0.175 RESID 25 (H): CA 59.103 59.103 58.330 0.773 RESID 25 (H): CB 29.241 29.241 28.947 0.294 RESID 25 (H): H 7.151 7.151 8.313 -1.162 RESID 26 (C): HA 3.869 3.869 4.436 -0.567 RESID 26 (C): CA 62.417 62.417 58.809 3.608 RESID 26 (C): CB 25.995 25.995 29.200 -3.204 RESID 26 (C): H 7.127 7.127 7.154 -0.027 RESID 27 (Y): HA 4.278 4.278 4.530 -0.252 RESID 27 (Y): CA 57.449 57.449 56.984 0.465 RESID 27 (Y): CB 35.722 35.722 38.738 -3.016 RESID 27 (Y): H 8.349 8.349 7.473 0.876 RESID 28 (D): HA 4.281 4.281 4.257 0.024 RESID 28 (D): CA 57.195 57.195 56.747 0.448 RESID 28 (D): CB 39.993 39.993 40.828 -0.835 RESID 28 (D): H 9.039 9.039 7.599 1.440 RESID 29 (Q): HA 3.828 3.828 4.054 -0.226 RESID 29 (Q): CA 57.354 57.354 57.874 -0.520 RESID 29 (Q): CB 27.411 27.411 27.343 0.068 RESID 29 (Q): H 7.158 7.158 8.497 -1.339 RESID 30 (L): HA 3.793 3.793 4.003 -0.210 RESID 30 (L): CA 56.887 56.887 55.883 1.004 RESID 30 (L): CB 39.013 39.013 41.828 -2.815 RESID 30 (L): H 7.275 7.275 7.102 0.173 RESID 31 (I): HA 3.123 3.123 3.832 -0.709 RESID 31 (I): CA 64.236 64.236 63.385 0.851 RESID 31 (I): CB 37.988 37.988 37.884 0.104 RESID 31 (I): H 7.116 7.116 7.304 -0.188 RESID 32 (T): HA 3.595 3.595 4.309 -0.714 RESID 32 (T): CA 65.195 65.195 64.243 0.952 RESID 32 (T): CB 68.221 68.221 69.235 -1.014 RESID 32 (T): H 7.612 7.612 7.399 0.213 RESID 33 (A): HA 4.014 4.014 4.575 -0.561 RESID 33 (A): CA 54.048 54.048 53.176 0.872 RESID 33 (A): CB 19.326 19.326 20.079 -0.753 RESID 33 (A): H 7.474 7.474 7.524 -0.050 RESID 34 (Q): HA 4.608 4.608 4.777 -0.169 RESID 34 (Q): CB 29.500 29.500 28.661 0.839 RESID 34 (Q): H 7.800 7.800 8.136 -0.336 RESID 35 (P): HA 4.579 4.579 4.265 0.314 RESID 35 (P): CA 63.794 63.794 63.963 -0.169 RESID 35 (P): CB 31.466 31.466 32.142 -0.676 RESID 36 (Q): HA 3.074 3.074 3.470 -0.396 RESID 36 (Q): CA 53.509 53.509 55.788 -2.279 RESID 36 (Q): CB 26.480 26.480 27.415 -0.935 RESID 36 (Q): H 8.157 8.157 8.334 -0.177 RESID 37 (N): HA 4.894 4.894 4.948 -0.054 RESID 37 (N): CA 48.566 48.566 50.951 -2.385 RESID 37 (N): CB 39.206 39.206 40.974 -1.768 RESID 37 (N): H 7.607 7.607 7.083 0.524 RESID 38 (P): HA 4.365 4.365 4.697 -0.332 RESID 38 (P): CA 63.962 63.962 64.598 -0.636 RESID 38 (P): CB 32.142 32.142 32.210 -0.068 RESID 39 (V): HA 3.408 3.408 3.852 -0.444 RESID 39 (V): CA 65.809 65.809 64.683 1.126 RESID 39 (V): CB 31.405 31.405 31.519 -0.114 RESID 39 (V): H 8.046 8.046 8.093 -0.047 RESID 40 (G): CA 48.097 48.097 46.522 1.575 RESID 40 (G): H 7.179 7.179 8.077 -0.898 RESID 41 (Y): HA 3.681 3.681 4.815 -1.134 RESID 41 (Y): CA 60.760 60.760 55.849 4.911 RESID 41 (Y): CB 37.261 37.261 37.864 -0.603 RESID 41 (Y): H 6.239 6.239 7.729 -1.490 RESID 42 (S): HA 3.677 3.677 4.583 -0.906 RESID 42 (S): CA 60.490 60.490 57.901 2.589 RESID 42 (S): CB 63.130 63.130 63.766 -0.636 RESID 42 (S): H 7.655 7.655 7.800 -0.145 RESID 43 (N): HA 3.737 3.737 4.453 -0.716 RESID 43 (N): CA 54.810 54.810 53.783 1.027 RESID 43 (N): CB 33.790 33.790 38.926 -5.136 RESID 43 (N): H 7.880 7.880 8.005 -0.125 RESID 44 (K): HA 3.680 3.680 4.232 -0.552 RESID 44 (K): CA 60.631 60.631 59.740 0.891 RESID 44 (K): CB 32.881 32.881 32.633 0.248 RESID 44 (K): H 7.899 7.899 7.845 0.054 RESID 45 (A): HA 3.671 3.671 4.239 -0.568 RESID 45 (A): CA 55.492 55.492 53.957 1.535 RESID 45 (A): CB 18.800 18.800 18.141 0.659 RESID 45 (A): H 8.355 8.355 8.377 -0.022 RESID 46 (M): HA 3.982 3.982 4.516 -0.534 RESID 46 (M): CA 57.400 57.400 55.094 2.306 RESID 46 (M): CB 32.464 32.464 34.277 -1.813 RESID 46 (M): H 7.288 7.288 7.250 0.038 RESID 47 (A): HA 4.009 4.009 4.519 -0.510 RESID 47 (A): CA 55.099 55.099 52.602 2.497 RESID 47 (A): CB 18.343 18.343 19.976 -1.633 RESID 47 (A): H 7.511 7.511 7.426 0.085 RESID 48 (L): HA 3.731 3.731 4.148 -0.417 RESID 48 (L): CA 57.358 57.358 56.654 0.704 RESID 48 (L): CB 40.440 40.440 43.205 -2.765 RESID 48 (L): H 8.337 8.337 7.946 0.391 RESID 49 (I): HA 3.084 3.084 3.108 -0.024 RESID 49 (I): CA 65.816 65.816 64.092 1.724 RESID 49 (I): CB 37.182 37.182 36.900 0.282 RESID 49 (I): H 8.210 8.210 7.500 0.710 RESID 50 (K): HA 3.649 3.649 3.996 -0.347 RESID 50 (K): CA 56.053 56.053 57.737 -1.684 RESID 50 (K): CB 28.625 28.625 31.423 -2.798 RESID 50 (K): H 7.042 7.042 8.088 -1.046 RESID 51 (L): HA 4.015 4.015 4.597 -0.582 RESID 51 (L): CA 54.387 54.387 54.622 -0.235 RESID 51 (L): CB 43.192 43.192 43.509 -0.317 RESID 51 (L): H 6.940 6.940 7.168 -0.228 RESID 52 (G): CA 44.130 44.130 45.438 -1.308 RESID 52 (G): H 7.478 7.478 7.642 -0.164 RESID 53 (E): HA 4.282 4.282 4.331 -0.049 RESID 53 (E): CA 53.077 53.077 54.980 -1.903 RESID 53 (E): CB 26.912 26.912 27.795 -0.883 RESID 53 (E): H 7.574 7.574 8.153 -0.579 RESID 54 (Y): HA 3.784 3.784 4.103 -0.319 RESID 54 (Y): CA 60.966 60.966 62.119 -1.153 RESID 54 (Y): CB 37.351 37.351 38.114 -0.763 RESID 54 (Y): H 6.775 6.775 8.238 -1.463 RESID 55 (T): HA 3.736 3.736 3.951 -0.215 RESID 55 (T): CA 66.526 66.526 65.954 0.573 RESID 55 (T): CB 67.280 67.280 68.369 -1.089 RESID 55 (T): H 8.439 8.439 8.512 -0.073 RESID 56 (Q): HA 3.994 3.994 4.373 -0.379 RESID 56 (Q): CA 58.469 58.469 57.756 0.713 RESID 56 (Q): CB 28.614 28.614 28.335 0.279 RESID 56 (Q): H 8.211 8.211 7.982 0.229 RESID 57 (A): HA 3.676 3.676 4.144 -0.468 RESID 57 (A): CA 54.841 54.841 55.019 -0.178 RESID 57 (A): CB 18.034 18.034 18.203 -0.170 RESID 57 (A): H 8.172 8.172 7.513 0.659 RESID 58 (I): HA 3.193 3.193 3.585 -0.392 RESID 58 (I): CA 66.031 66.031 65.639 0.392 RESID 58 (I): CB 38.064 38.064 37.906 0.158 RESID 58 (I): H 8.283 8.283 8.457 -0.174 RESID 59 (Q): HA 3.726 3.726 4.092 -0.366 RESID 59 (Q): CA 58.242 58.242 58.267 -0.025 RESID 59 (Q): CB 27.488 27.488 28.623 -1.135 RESID 59 (Q): H 7.157 7.157 7.818 -0.661 RESID 60 (M): HA 4.466 4.466 4.666 -0.200 RESID 60 (M): CA 56.520 56.520 57.006 -0.486 RESID 60 (M): CB 34.633 34.633 33.177 1.456 RESID 60 (M): H 8.088 8.088 7.558 0.530 RESID 61 (C): HA 3.921 3.921 4.227 -0.306 RESID 61 (C): CA 63.386 63.386 63.311 0.075 RESID 61 (C): CB 27.292 27.292 27.380 -0.088 RESID 61 (C): H 8.384 8.384 8.534 -0.150 RESID 62 (Q): HA 3.717 3.717 4.114 -0.397 RESID 62 (Q): CA 58.400 58.400 57.494 0.906 RESID 62 (Q): CB 27.400 27.400 28.126 -0.726 RESID 62 (Q): H 8.274 8.274 7.679 0.595 RESID 63 (Q): HA 3.517 3.517 4.376 -0.859 RESID 63 (Q): CA 58.183 58.183 55.293 2.890 RESID 63 (Q): CB 27.937 27.937 29.709 -1.772 RESID 63 (Q): H 7.749 7.749 7.350 0.399 RESID 64 (G): CA 47.401 47.401 44.918 2.483 RESID 64 (G): H 8.029 8.029 7.358 0.671 RESID 65 (L): HA 3.910 3.910 4.060 -0.150 RESID 65 (L): CA 56.300 56.300 56.136 0.164 RESID 65 (L): CB 41.395 41.395 41.637 -0.242 RESID 65 (L): H 7.908 7.908 7.472 0.436 RESID 66 (R): HA 3.649 3.649 3.959 -0.310 RESID 66 (R): CA 57.624 57.624 57.318 0.306 RESID 66 (R): CB 28.748 28.748 29.437 -0.689 RESID 66 (R): H 6.974 6.974 7.894 -0.920 RESID 67 (Y): HA 4.709 4.709 4.718 -0.009 RESID 67 (Y): CB 38.621 38.621 39.198 -0.577 RESID 67 (Y): H 7.069 7.069 7.514 -0.445 RESID 68 (T): HA 4.370 4.370 4.639 -0.269 RESID 68 (T): CA 59.524 59.524 61.041 -1.517 RESID 68 (T): CB 69.067 69.067 69.586 -0.519 RESID 68 (T): H 7.041 7.041 7.420 -0.379 RESID 69 (S): HA 4.317 4.317 4.419 -0.102 RESID 69 (S): CA 58.836 58.836 60.394 -1.558 RESID 69 (S): CB 63.332 63.332 62.882 0.450 RESID 70 (T): HA 4.321 4.321 4.485 -0.164 RESID 70 (T): CA 60.639 60.639 60.796 -0.157 RESID 70 (T): CB 69.491 69.491 70.279 -0.788 RESID 70 (T): H 7.816 7.816 7.189 0.627 RESID 71 (A): HA 3.999 3.999 4.195 -0.196 RESID 71 (A): CA 53.708 53.708 54.202 -0.494 RESID 71 (A): CB 18.000 18.000 18.750 -0.750 RESID 71 (A): H 8.433 8.433 8.776 -0.343 RESID 72 (E): HA 3.968 3.968 3.970 -0.002 RESID 72 (E): CA 57.354 57.354 57.734 -0.380 RESID 72 (E): CB 28.943 28.943 29.075 -0.132 RESID 72 (E): H 8.197 8.197 7.853 0.344 RESID 73 (H): HA 4.850 4.850 4.886 -0.036 RESID 73 (H): CA 55.123 55.123 54.697 0.426 RESID 73 (H): CB 30.987 30.987 30.218 0.769 RESID 73 (H): H 7.525 7.525 7.630 -0.105 RESID 74 (V): HA 3.510 3.510 3.716 -0.206 RESID 74 (V): CA 66.156 66.156 65.468 0.688 RESID 74 (V): CB 31.186 31.186 32.082 -0.896 RESID 74 (V): H 7.204 7.204 7.406 -0.202 RESID 75 (A): HA 4.101 4.101 4.150 -0.049 RESID 75 (A): CA 54.500 54.500 54.478 0.022 RESID 75 (A): CB 17.282 17.282 18.601 -1.319 RESID 75 (A): H 8.494 8.494 8.184 0.310 RESID 76 (I): HA 3.864 3.864 3.782 0.082 RESID 76 (I): CA 62.100 62.100 64.007 -1.907 RESID 76 (I): CB 37.072 37.072 37.464 -0.392 RESID 76 (I): H 7.972 7.972 7.879 0.093 RESID 77 (R): HA 3.734 3.734 4.072 -0.338 RESID 77 (R): CA 59.732 59.732 58.822 0.910 RESID 77 (R): CB 29.800 29.800 30.279 -0.479 RESID 77 (R): H 8.540 8.540 8.586 -0.046 RESID 78 (S): HA 4.096 4.096 4.634 -0.538 RESID 78 (S): CA 61.213 61.213 59.285 1.928 RESID 78 (S): CB 62.023 62.023 64.430 -2.407 RESID 78 (S): H 7.689 7.689 7.960 -0.271 RESID 79 (K): HA 3.998 3.998 4.365 -0.367 RESID 79 (K): CA 58.682 58.682 57.864 0.818 RESID 79 (K): CB 31.678 31.678 32.349 -0.671 RESID 79 (K): H 7.328 7.328 7.546 -0.218 RESID 80 (L): HA 3.699 3.699 4.297 -0.598 RESID 80 (L): CA 58.230 58.230 56.164 2.066 RESID 80 (L): CB 42.289 42.289 41.460 0.829 RESID 80 (L): H 8.470 8.470 7.654 0.816 RESID 81 (Q): HA 3.699 3.699 4.316 -0.617 RESID 81 (Q): CA 58.309 58.309 57.791 0.518 RESID 81 (Q): CB 27.518 27.518 29.966 -2.448 RESID 81 (Q): H 8.381 8.381 7.711 0.670 RESID 82 (Y): HA 4.130 4.130 4.435 -0.305 RESID 82 (Y): CA 60.304 60.304 61.365 -1.062 RESID 82 (Y): CB 37.712 37.712 38.577 -0.865 RESID 82 (Y): H 7.824 7.824 8.337 -0.513 RESID 83 (R): HA 3.709 3.709 4.031 -0.322 RESID 83 (R): CA 59.682 59.682 57.426 2.256 RESID 83 (R): CB 29.429 29.429 29.959 -0.530 RESID 83 (R): H 8.180 8.180 7.887 0.293 RESID 84 (L): HA 3.715 3.715 4.163 -0.448 RESID 84 (L): CA 58.135 58.135 57.293 0.842 RESID 84 (L): CB 41.274 41.274 41.989 -0.715 RESID 84 (L): H 8.215 8.215 8.134 0.081 RESID 85 (E): HA 3.720 3.720 4.186 -0.466 RESID 85 (E): CA 58.286 58.286 58.013 0.273 RESID 85 (E): CB 28.528 28.528 29.817 -1.289 RESID 85 (E): H 7.620 7.620 8.107 -0.487 RESID 86 (L): HA 3.663 3.663 4.457 -0.794 RESID 86 (L): CA 57.238 57.238 54.589 2.649 RESID 86 (L): CB 41.900 41.900 43.686 -1.786 RESID 86 (L): H 8.034 8.034 7.263 0.771 RESID 87 (A): HA 3.694 3.694 3.858 -0.164 RESID 87 (A): CA 54.700 54.700 55.192 -0.492 RESID 87 (A): CB 18.314 18.314 18.491 -0.176 RESID 87 (A): H 8.166 8.166 8.230 -0.064 RESID 88 (Q): HA 3.731 3.731 4.182 -0.451 RESID 88 (Q): CA 58.273 58.273 56.419 1.854 RESID 88 (Q): CB 28.090 28.090 28.065 0.025 RESID 88 (Q): H 8.568 8.568 8.216 0.352 RESID 89 (G): CA 45.466 45.466 45.059 0.408 RESID 89 (G): H 7.812 7.812 7.606 0.206 RESID 90 (A): HA 3.703 3.703 4.437 -0.734 RESID 90 (A): CA 52.478 52.478 52.387 0.091 RESID 90 (A): CB 16.691 16.691 20.060 -3.369 RESID 90 (A): H 7.135 7.135 7.451 -0.316 RESID 91 (V): HA 3.766 3.766 3.893 -0.127 RESID 91 (V): CA 62.858 62.858 63.860 -1.002 RESID 91 (V): CB 31.648 31.648 31.819 -0.171 RESID 91 (V): H 7.126 7.126 7.655 -0.529 RESID 92 (G): CA 44.736 44.736 44.805 -0.069 RESID 92 (G): H 7.880 7.880 8.221 -0.341 RESID 93 (S): HA 4.279 4.279 4.697 -0.418 RESID 93 (S): CA 57.702 57.702 57.559 0.142 RESID 93 (S): CB 63.305 63.305 66.196 -2.891 RESID 93 (S): H 7.912 7.912 7.613 0.299 RESID 94 (V): HA 3.956 3.956 4.355 -0.399 RESID 94 (V): CA 61.657 61.657 62.842 -1.185 RESID 94 (V): CB 31.967 31.967 33.234 -1.267 RESID 94 (V): H 7.912 7.912 8.422 -0.510 RESID 95 (Q): HA 4.144 4.144 4.581 -0.437 RESID 95 (Q): CA 54.802 54.802 56.259 -1.457 RESID 95 (Q): CB 28.880 28.880 29.440 -0.560 RESID 95 (Q): H 8.227 8.227 8.715 -0.488 RESID 96 (I): HA 4.113 4.113 4.851 -0.738 RESID 96 (I): CA 57.053 57.053 58.602 -1.549 RESID 96 (I): CB 40.083 40.083 40.059 0.024 RESID 96 (I): H 7.718 7.718 7.876 -0.158 RESID 97 (P): HA 4.219 4.219 4.533 -0.314 RESID 97 (P): CA 62.447 62.447 63.543 -1.096 RESID 97 (P): CB 31.535 31.535 32.587 -1.052 RESID 98 (V): HA 3.870 3.870 4.305 -0.435 RESID 98 (V): CA 61.853 61.853 62.734 -0.881 RESID 98 (V): CB 32.192 32.192 32.678 -0.486 RESID 98 (V): H 8.101 8.101 8.020 0.081 RESID 99 (V): HA 3.849 3.849 3.850 -0.001 RESID 99 (V): CA 61.812 61.812 64.555 -2.743 RESID 99 (V): CB 32.000 32.000 30.203 1.797 RESID 99 (V): H 8.060 8.060 8.382 -0.322 RESID 100 (E): HA 4.136 4.136 4.563 -0.427 RESID 100 (E): CA 55.528 55.528 55.478 0.050 RESID 100 (E): CB 29.797 29.797 32.286 -2.489 RESID 100 (E): H 8.361 8.361 7.959 0.402 RESID 101 (V): HA 3.872 3.872 4.495 -0.623 RESID 101 (V): CA 61.631 61.631 61.382 0.249 RESID 101 (V): CB 32.400 32.400 34.413 -2.013 RESID 101 (V): H 8.056 8.056 8.201 -0.145 RESID 102 (D): HA 4.355 4.355 4.851 -0.496 RESID 102 (D): CA 53.748 53.748 53.407 0.341 RESID 102 (D): CB 40.455 40.455 42.108 -1.653 RESID 102 (D): H 8.182 8.182 8.284 -0.102 RESID 103 (E): HA 4.037 4.037 4.436 -0.399 RESID 103 (E): CA 55.437 55.437 56.047 -0.610 RESID 103 (E): CB 29.852 29.852 30.157 -0.305 RESID 103 (E): H 8.059 8.059 8.311 -0.252 RESID 104 (L): HA 4.294 4.294 4.511 -0.217 RESID 104 (L): CA 52.196 52.196 54.103 -1.907 RESID 104 (L): CB 40.990 40.990 41.200 -0.210 RESID 104 (L): H 8.093 8.093 8.137 -0.044 RESID 105 (P): HA 4.174 4.174 4.458 -0.284 RESID 105 (P): CA 62.294 62.294 62.787 -0.493 RESID 105 (P): CB 31.442 31.442 31.919 -0.477 RESID 106 (E): HA 3.959 3.959 3.986 -0.027 RESID 106 (E): CA 56.725 56.725 56.489 0.236 RESID 106 (E): CB 29.294 29.294 28.948 0.346 RESID 106 (E): H 8.400 8.400 8.279 0.121 RESID 107 (G): CA 44.648 44.648 44.979 -0.331 RESID 108 (Y): HA 4.193 4.193 4.672 -0.479 RESID 108 (Y): CA 57.802 57.802 55.699 2.103 RESID 108 (Y): CB 38.204 38.204 38.296 -0.092 RESID 108 (Y): H 7.696 7.696 7.772 -0.076 RESID 109 (D): HA 4.312 4.312 4.486 -0.174 RESID 109 (D): CA 53.112 53.112 55.725 -2.613 RESID 109 (D): CB 40.552 40.552 40.369 0.183 RESID 109 (D): H 8.168 8.168 8.741 -0.573 RESID 110 (R): HA 4.015 4.015 4.312 -0.297 RESID 110 (R): CA 56.033 56.033 55.050 0.983 RESID 110 (R): CB 29.558 29.558 30.681 -1.123 RESID 110 (R): H 8.164 8.164 7.685 0.479 N HA C CA CB H RESID 5 (E): ----- -0.628 ----- -0.166 -1.045 -0.990 RESID 6 (K): ----- -0.146 ----- -1.122 -0.514 -0.442 RESID 7 (Q): ----- -0.215 ----- -0.468 -0.954 -0.188 RESID 8 (K): ----- -1.057 ----- 0.968 -1.418 0.750 RESID 9 (E): ----- -0.382 ----- -0.483 -1.178 -0.113 RESID 10 (Q): ----- -0.300 ----- 1.099 -1.212 0.109 RESID 11 (G): ----- ----- ----- 2.538 ----- 0.456 RESID 12 (N): ----- -0.533 ----- -0.652 -2.031 0.620 RESID 13 (S): ----- -0.353 ----- 0.678 -1.319 0.030 RESID 14 (L): ----- -0.269 ----- 0.203 -1.507 0.234 RESID 15 (F): ----- -0.920 ----- 1.688 0.015 0.677 RESID 16 (K): ----- -0.324 ----- 2.376 -0.746 0.535 RESID 17 (Q): ----- -0.229 ----- -1.541 0.655 -0.321 RESID 18 (G): ----- ----- ----- -1.342 ----- -0.642 RESID 19 (L): ----- -0.412 ----- -1.235 -2.860 0.187 RESID 20 (Y): ----- -0.336 ----- 0.392 -0.231 -1.143 RESID 21 (R): ----- -0.388 ----- -0.009 -1.455 0.395 RESID 22 (E): ----- -0.461 ----- 1.076 -1.696 0.856 RESID 23 (A): ----- -0.459 ----- 0.830 -1.691 0.445 RESID 24 (V): ----- -0.582 ----- 1.427 -1.380 0.314 RESID 25 (H): ----- -0.175 ----- 0.773 0.294 -1.162 RESID 26 (C): ----- -0.567 ----- 3.608 -3.204 -0.027 RESID 27 (Y): ----- -0.252 ----- 0.465 -3.016 0.876 RESID 28 (D): ----- 0.024 ----- 0.448 -0.835 1.440 RESID 29 (Q): ----- -0.226 ----- -0.520 0.068 -1.339 RESID 30 (L): ----- -0.210 ----- 1.004 -2.815 0.173 RESID 31 (I): ----- -0.709 ----- 0.851 0.104 -0.188 RESID 32 (T): ----- -0.714 ----- 0.952 -1.014 0.213 RESID 33 (A): ----- -0.561 ----- 0.872 -0.753 -0.050 RESID 34 (Q): ----- -0.169 ----- ----- 0.839 -0.336 RESID 35 (P): ----- 0.314 ----- -0.169 -0.676 ----- RESID 36 (Q): ----- -0.396 ----- -2.279 -0.935 -0.177 RESID 37 (N): ----- -0.054 ----- -2.385 -1.768 0.524 RESID 38 (P): ----- -0.332 ----- -0.636 -0.068 ----- RESID 39 (V): ----- -0.444 ----- 1.126 -0.114 -0.047 RESID 40 (G): ----- ----- ----- 1.575 ----- -0.898 RESID 41 (Y): ----- -1.134 ----- 4.911 -0.603 -1.490 RESID 42 (S): ----- -0.906 ----- 2.589 -0.636 -0.145 RESID 43 (N): ----- -0.716 ----- 1.027 -5.136 -0.125 RESID 44 (K): ----- -0.552 ----- 0.891 0.248 0.054 RESID 45 (A): ----- -0.568 ----- 1.535 0.659 -0.022 RESID 46 (M): ----- -0.534 ----- 2.306 -1.813 0.038 RESID 47 (A): ----- -0.510 ----- 2.497 -1.633 0.085 RESID 48 (L): ----- -0.417 ----- 0.704 -2.765 0.391 RESID 49 (I): ----- -0.024 ----- 1.724 0.282 0.710 RESID 50 (K): ----- -0.347 ----- -1.684 -2.798 -1.046 RESID 51 (L): ----- -0.582 ----- -0.235 -0.317 -0.228 RESID 52 (G): ----- ----- ----- -1.308 ----- -0.164 RESID 53 (E): ----- -0.049 ----- -1.903 -0.883 -0.579 RESID 54 (Y): ----- -0.319 ----- -1.153 -0.763 -1.463 RESID 55 (T): ----- -0.215 ----- 0.573 -1.089 -0.073 RESID 56 (Q): ----- -0.379 ----- 0.713 0.279 0.229 RESID 57 (A): ----- -0.468 ----- -0.178 -0.170 0.659 RESID 58 (I): ----- -0.392 ----- 0.392 0.158 -0.174 RESID 59 (Q): ----- -0.366 ----- -0.025 -1.135 -0.661 RESID 60 (M): ----- -0.200 ----- -0.486 1.456 0.530 RESID 61 (C): ----- -0.306 ----- 0.075 -0.088 -0.150 RESID 62 (Q): ----- -0.397 ----- 0.906 -0.726 0.595 RESID 63 (Q): ----- -0.859 ----- 2.890 -1.772 0.399 RESID 64 (G): ----- ----- ----- 2.483 ----- 0.671 RESID 65 (L): ----- -0.150 ----- 0.164 -0.242 0.436 RESID 66 (R): ----- -0.310 ----- 0.306 -0.689 -0.920 RESID 67 (Y): ----- -0.009 ----- ----- -0.577 -0.445 RESID 68 (T): ----- -0.269 ----- -1.517 -0.519 -0.379 RESID 69 (S): ----- -0.102 ----- -1.558 0.450 ----- RESID 70 (T): ----- -0.164 ----- -0.157 -0.788 0.627 RESID 71 (A): ----- -0.196 ----- -0.494 -0.750 -0.343 RESID 72 (E): ----- -0.002 ----- -0.380 -0.132 0.344 RESID 73 (H): ----- -0.036 ----- 0.426 0.769 -0.105 RESID 74 (V): ----- -0.206 ----- 0.688 -0.896 -0.202 RESID 75 (A): ----- -0.049 ----- 0.022 -1.319 0.310 RESID 76 (I): ----- 0.082 ----- -1.907 -0.392 0.093 RESID 77 (R): ----- -0.338 ----- 0.910 -0.479 -0.046 RESID 78 (S): ----- -0.538 ----- 1.928 -2.407 -0.271 RESID 79 (K): ----- -0.367 ----- 0.818 -0.671 -0.218 RESID 80 (L): ----- -0.598 ----- 2.066 0.829 0.816 RESID 81 (Q): ----- -0.617 ----- 0.518 -2.448 0.670 RESID 82 (Y): ----- -0.305 ----- -1.062 -0.865 -0.513 RESID 83 (R): ----- -0.322 ----- 2.256 -0.530 0.293 RESID 84 (L): ----- -0.448 ----- 0.842 -0.715 0.081 RESID 85 (E): ----- -0.466 ----- 0.273 -1.289 -0.487 RESID 86 (L): ----- -0.794 ----- 2.649 -1.786 0.771 RESID 87 (A): ----- -0.164 ----- -0.492 -0.176 -0.064 RESID 88 (Q): ----- -0.451 ----- 1.854 0.025 0.352 RESID 89 (G): ----- ----- ----- 0.408 ----- 0.206 RESID 90 (A): ----- -0.734 ----- 0.091 -3.369 -0.316 RESID 91 (V): ----- -0.127 ----- -1.002 -0.171 -0.529 RESID 92 (G): ----- ----- ----- -0.069 ----- -0.341 RESID 93 (S): ----- -0.418 ----- 0.142 -2.891 0.299 RESID 94 (V): ----- -0.399 ----- -1.185 -1.267 -0.510 RESID 95 (Q): ----- -0.437 ----- -1.457 -0.560 -0.488 RESID 96 (I): ----- -0.738 ----- -1.549 0.024 -0.158 RESID 97 (P): ----- -0.314 ----- -1.096 -1.052 ----- RESID 98 (V): ----- -0.435 ----- -0.881 -0.486 0.081 RESID 99 (V): ----- -0.001 ----- -2.743 1.797 -0.322 RESID 100 (E): ----- -0.427 ----- 0.050 -2.489 0.402 RESID 101 (V): ----- -0.623 ----- 0.249 -2.013 -0.145 RESID 102 (D): ----- -0.496 ----- 0.341 -1.653 -0.102 RESID 103 (E): ----- -0.399 ----- -0.610 -0.305 -0.252 RESID 104 (L): ----- -0.217 ----- -1.907 -0.210 -0.044 RESID 105 (P): ----- -0.284 ----- -0.493 -0.477 ----- RESID 106 (E): ----- -0.027 ----- 0.236 0.346 0.121 RESID 107 (G): ----- ----- ----- -0.331 ----- ----- RESID 108 (Y): ----- -0.479 ----- 2.103 -0.092 -0.076 RESID 109 (D): ----- -0.174 ----- -2.613 0.183 -0.573 RESID 110 (R): ----- -0.297 ----- 0.983 -1.123 0.479 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 115 Average Difference: 0.399 +/- 0.287 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: 1.426 ppm Count: 105 Average Difference: -0.287 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 99 Average Difference: 0.872 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 101 Average Difference: 0.031 +/- 0.541 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.159 -0.362 RESID 4 (F): CA 61.056 61.056 60.742 0.313 RESID 4 (F): CB 39.377 39.377 39.041 0.335 RESID 4 (F): H 8.185 8.185 8.413 -0.228 RESID 5 (E): HA 3.762 3.762 4.360 -0.598 RESID 5 (E): CA 58.630 58.630 57.798 0.832 RESID 5 (E): CB 28.448 28.448 29.199 -0.751 RESID 5 (E): H 7.851 7.851 9.059 -1.208 RESID 6 (K): HA 3.870 3.870 4.359 -0.489 RESID 6 (K): CA 58.668 58.668 58.247 0.421 RESID 6 (K): CB 31.571 31.571 32.670 -1.099 RESID 6 (K): H 7.857 7.857 7.618 0.239 RESID 7 (Q): HA 3.859 3.859 4.024 -0.165 RESID 7 (Q): CA 57.900 57.900 58.142 -0.242 RESID 7 (Q): CB 27.345 27.345 28.757 -1.412 RESID 7 (Q): H 8.147 8.147 7.992 0.155 RESID 8 (K): HA 3.451 3.451 4.429 -0.978 RESID 8 (K): CA 59.742 59.742 59.056 0.686 RESID 8 (K): CB 31.094 31.094 32.349 -1.255 RESID 8 (K): H 8.088 8.088 7.372 0.716 RESID 9 (E): HA 3.885 3.885 4.236 -0.351 RESID 9 (E): CA 58.412 58.412 58.712 -0.300 RESID 9 (E): CB 28.592 28.592 29.465 -0.874 RESID 9 (E): H 8.082 8.082 8.131 -0.049 RESID 10 (Q): HA 3.936 3.936 4.247 -0.311 RESID 10 (Q): CA 58.261 58.261 57.119 1.142 RESID 10 (Q): CB 27.478 27.478 28.851 -1.373 RESID 10 (Q): H 8.115 8.115 8.069 0.046 RESID 11 (G): CA 47.285 47.285 44.956 2.329 RESID 11 (G): H 8.306 8.306 7.786 0.520 RESID 12 (N): HA 4.344 4.344 4.895 -0.551 RESID 12 (N): CA 54.928 54.928 55.443 -0.515 RESID 12 (N): CB 36.428 36.428 38.660 -2.232 RESID 12 (N): H 8.516 8.516 8.110 0.406 RESID 13 (S): HA 4.071 4.071 4.348 -0.277 RESID 13 (S): CA 61.067 61.067 60.401 0.666 RESID 13 (S): CB 62.038 62.038 63.365 -1.327 RESID 13 (S): H 8.292 8.292 8.229 0.063 RESID 14 (L): HA 3.789 3.789 4.083 -0.294 RESID 14 (L): CA 57.578 57.578 57.187 0.391 RESID 14 (L): CB 40.268 40.268 41.767 -1.499 RESID 14 (L): H 7.906 7.906 7.498 0.408 RESID 15 (F): HA 3.452 3.452 4.382 -0.930 RESID 15 (F): CA 61.929 61.929 60.137 1.792 RESID 15 (F): CB 39.374 39.374 39.392 -0.018 RESID 15 (F): H 8.761 8.761 8.201 0.560 RESID 16 (K): HA 3.830 3.830 4.235 -0.405 RESID 16 (K): CA 58.832 58.832 56.163 2.669 RESID 16 (K): CB 31.824 31.824 32.750 -0.926 RESID 16 (K): H 8.283 8.283 7.674 0.609 RESID 17 (Q): HA 4.016 4.016 4.207 -0.191 RESID 17 (Q): CA 55.409 55.409 56.581 -1.172 RESID 17 (Q): CB 29.972 29.972 29.134 0.838 RESID 17 (Q): H 7.205 7.205 7.534 -0.329 RESID 18 (G): CA 43.590 43.590 44.924 -1.334 RESID 18 (G): H 7.432 7.432 7.976 -0.544 RESID 19 (L): HA 4.140 4.140 4.569 -0.429 RESID 19 (L): CA 51.818 51.818 52.969 -1.151 RESID 19 (L): CB 38.032 38.032 40.944 -2.912 RESID 19 (L): H 7.400 7.400 7.134 0.266 RESID 20 (Y): HA 3.874 3.874 4.209 -0.335 RESID 20 (Y): CA 60.991 60.991 60.928 0.063 RESID 20 (Y): CB 37.343 37.343 37.726 -0.383 RESID 20 (Y): H 6.471 6.471 7.532 -1.062 RESID 21 (R): HA 3.649 3.649 3.982 -0.333 RESID 21 (R): CA 58.639 58.639 59.224 -0.585 RESID 21 (R): CB 27.920 27.920 29.696 -1.776 RESID 21 (R): H 8.824 8.824 8.408 0.416 RESID 22 (E): HA 3.723 3.723 4.106 -0.383 RESID 22 (E): CA 59.653 59.653 58.341 1.312 RESID 22 (E): CB 27.626 27.626 29.230 -1.604 RESID 22 (E): H 9.162 9.162 8.077 1.085 RESID 23 (A): HA 3.502 3.502 3.983 -0.481 RESID 23 (A): CA 55.223 55.223 53.971 1.252 RESID 23 (A): CB 16.661 16.661 19.051 -2.390 RESID 23 (A): H 8.175 8.175 7.544 0.631 RESID 24 (V): HA 3.131 3.131 3.769 -0.638 RESID 24 (V): CA 67.992 67.992 66.328 1.664 RESID 24 (V): CB 30.527 30.527 31.892 -1.365 RESID 24 (V): H 8.104 8.104 7.609 0.495 RESID 25 (H): HA 4.250 4.250 4.415 -0.165 RESID 25 (H): CA 59.103 59.103 58.626 0.477 RESID 25 (H): CB 29.241 29.241 28.974 0.266 RESID 25 (H): H 7.151 7.151 7.862 -0.711 RESID 26 (C): HA 3.869 3.869 4.522 -0.653 RESID 26 (C): CA 62.417 62.417 58.654 3.763 RESID 26 (C): CB 25.995 25.995 29.620 -3.625 RESID 26 (C): H 7.127 7.127 7.168 -0.041 RESID 27 (Y): HA 4.278 4.278 4.525 -0.247 RESID 27 (Y): CA 57.449 57.449 56.885 0.564 RESID 27 (Y): CB 35.722 35.722 38.603 -2.881 RESID 27 (Y): H 8.349 8.349 7.571 0.778 RESID 28 (D): HA 4.281 4.281 4.321 -0.040 RESID 28 (D): CA 57.195 57.195 56.291 0.904 RESID 28 (D): CB 39.993 39.993 40.980 -0.987 RESID 28 (D): H 9.039 9.039 7.606 1.433 RESID 29 (Q): HA 3.828 3.828 4.098 -0.270 RESID 29 (Q): CA 57.354 57.354 58.183 -0.829 RESID 29 (Q): CB 27.411 27.411 27.456 -0.045 RESID 29 (Q): H 7.158 7.158 8.490 -1.332 RESID 30 (L): HA 3.793 3.793 3.974 -0.181 RESID 30 (L): CA 56.887 56.887 56.071 0.816 RESID 30 (L): CB 39.013 39.013 40.571 -1.558 RESID 30 (L): H 7.275 7.275 7.237 0.038 RESID 31 (I): HA 3.123 3.123 3.775 -0.652 RESID 31 (I): CA 64.236 64.236 63.665 0.571 RESID 31 (I): CB 37.988 37.988 37.568 0.420 RESID 31 (I): H 7.116 7.116 7.117 -0.001 RESID 32 (T): HA 3.595 3.595 4.322 -0.727 RESID 32 (T): CA 65.195 65.195 64.088 1.107 RESID 32 (T): CB 68.221 68.221 69.210 -0.989 RESID 32 (T): H 7.612 7.612 7.516 0.096 RESID 33 (A): HA 4.014 4.014 4.565 -0.551 RESID 33 (A): CA 54.048 54.048 53.137 0.911 RESID 33 (A): CB 19.326 19.326 20.567 -1.241 RESID 33 (A): H 7.474 7.474 7.232 0.242 RESID 34 (Q): HA 4.608 4.608 4.711 -0.103 RESID 34 (Q): CB 29.500 29.500 29.052 0.448 RESID 34 (Q): H 7.800 7.800 8.226 -0.426 RESID 35 (P): HA 4.579 4.579 4.295 0.284 RESID 35 (P): CA 63.794 63.794 63.900 -0.106 RESID 35 (P): CB 31.466 31.466 32.097 -0.631 RESID 36 (Q): HA 3.074 3.074 3.600 -0.526 RESID 36 (Q): CA 53.509 53.509 55.831 -2.322 RESID 36 (Q): CB 26.480 26.480 27.657 -1.177 RESID 36 (Q): H 8.157 8.157 8.369 -0.212 RESID 37 (N): HA 4.894 4.894 4.984 -0.090 RESID 37 (N): CA 48.566 48.566 50.947 -2.381 RESID 37 (N): CB 39.206 39.206 41.060 -1.854 RESID 37 (N): H 7.607 7.607 7.110 0.497 RESID 38 (P): HA 4.365 4.365 4.598 -0.233 RESID 38 (P): CA 63.962 63.962 64.684 -0.722 RESID 38 (P): CB 32.142 32.142 32.085 0.057 RESID 39 (V): HA 3.408 3.408 3.871 -0.463 RESID 39 (V): CA 65.809 65.809 64.820 0.989 RESID 39 (V): CB 31.405 31.405 31.539 -0.134 RESID 39 (V): H 8.046 8.046 8.023 0.023 RESID 40 (G): CA 48.097 48.097 46.441 1.656 RESID 40 (G): H 7.179 7.179 7.991 -0.812 RESID 41 (Y): HA 3.681 3.681 4.825 -1.144 RESID 41 (Y): CA 60.760 60.760 55.805 4.955 RESID 41 (Y): CB 37.261 37.261 38.141 -0.880 RESID 41 (Y): H 6.239 6.239 7.749 -1.510 RESID 42 (S): HA 3.677 3.677 4.600 -0.923 RESID 42 (S): CA 60.490 60.490 57.930 2.560 RESID 42 (S): CB 63.130 63.130 63.473 -0.343 RESID 42 (S): H 7.655 7.655 7.659 -0.004 RESID 43 (N): HA 3.737 3.737 4.408 -0.671 RESID 43 (N): CA 54.810 54.810 53.696 1.114 RESID 43 (N): CB 33.790 33.790 38.694 -4.904 RESID 43 (N): H 7.880 7.880 7.928 -0.048 RESID 44 (K): HA 3.680 3.680 4.203 -0.523 RESID 44 (K): CA 60.631 60.631 59.436 1.195 RESID 44 (K): CB 32.881 32.881 32.520 0.361 RESID 44 (K): H 7.899 7.899 8.115 -0.216 RESID 45 (A): HA 3.671 3.671 4.161 -0.490 RESID 45 (A): CA 55.492 55.492 53.498 1.994 RESID 45 (A): CB 18.800 18.800 18.262 0.538 RESID 45 (A): H 8.355 8.355 8.427 -0.072 RESID 46 (M): HA 3.982 3.982 4.545 -0.563 RESID 46 (M): CA 57.400 57.400 54.643 2.757 RESID 46 (M): CB 32.464 32.464 34.047 -1.583 RESID 46 (M): H 7.288 7.288 7.204 0.084 RESID 47 (A): HA 4.009 4.009 4.547 -0.538 RESID 47 (A): CA 55.099 55.099 52.719 2.380 RESID 47 (A): CB 18.343 18.343 20.485 -2.142 RESID 47 (A): H 7.511 7.511 7.553 -0.042 RESID 48 (L): HA 3.731 3.731 4.033 -0.302 RESID 48 (L): CA 57.358 57.358 57.496 -0.138 RESID 48 (L): CB 40.440 40.440 42.617 -2.177 RESID 48 (L): H 8.337 8.337 7.961 0.376 RESID 49 (I): HA 3.084 3.084 2.799 0.285 RESID 49 (I): CA 65.816 65.816 63.798 2.018 RESID 49 (I): CB 37.182 37.182 37.144 0.038 RESID 49 (I): H 8.210 8.210 7.800 0.410 RESID 50 (K): HA 3.649 3.649 3.949 -0.300 RESID 50 (K): CA 56.053 56.053 57.635 -1.582 RESID 50 (K): CB 28.625 28.625 31.595 -2.970 RESID 50 (K): H 7.042 7.042 7.862 -0.820 RESID 51 (L): HA 4.015 4.015 4.615 -0.600 RESID 51 (L): CA 54.387 54.387 54.763 -0.376 RESID 51 (L): CB 43.192 43.192 43.642 -0.450 RESID 51 (L): H 6.940 6.940 7.277 -0.337 RESID 52 (G): CA 44.130 44.130 45.267 -1.137 RESID 52 (G): H 7.478 7.478 7.388 0.090 RESID 53 (E): HA 4.282 4.282 4.365 -0.083 RESID 53 (E): CA 53.077 53.077 54.545 -1.468 RESID 53 (E): CB 26.912 26.912 27.969 -1.057 RESID 53 (E): H 7.574 7.574 8.076 -0.502 RESID 54 (Y): HA 3.784 3.784 4.135 -0.350 RESID 54 (Y): CA 60.966 60.966 62.022 -1.056 RESID 54 (Y): CB 37.351 37.351 38.037 -0.686 RESID 54 (Y): H 6.775 6.775 8.232 -1.457 RESID 55 (T): HA 3.736 3.736 4.008 -0.272 RESID 55 (T): CA 66.526 66.526 66.557 -0.031 RESID 55 (T): CB 67.280 67.280 68.333 -1.053 RESID 55 (T): H 8.439 8.439 8.549 -0.110 RESID 56 (Q): HA 3.994 3.994 4.333 -0.339 RESID 56 (Q): CA 58.469 58.469 57.136 1.333 RESID 56 (Q): CB 28.614 28.614 28.742 -0.128 RESID 56 (Q): H 8.211 8.211 7.837 0.374 RESID 57 (A): HA 3.676 3.676 4.136 -0.460 RESID 57 (A): CA 54.841 54.841 54.517 0.324 RESID 57 (A): CB 18.034 18.034 19.213 -1.179 RESID 57 (A): H 8.172 8.172 7.465 0.707 RESID 58 (I): HA 3.193 3.193 3.647 -0.454 RESID 58 (I): CA 66.031 66.031 65.261 0.770 RESID 58 (I): CB 38.064 38.064 38.060 0.004 RESID 58 (I): H 8.283 8.283 8.142 0.141 RESID 59 (Q): HA 3.726 3.726 4.180 -0.454 RESID 59 (Q): CA 58.242 58.242 57.728 0.514 RESID 59 (Q): CB 27.488 27.488 28.601 -1.113 RESID 59 (Q): H 7.157 7.157 7.957 -0.800 RESID 60 (M): HA 4.466 4.466 4.717 -0.251 RESID 60 (M): CA 56.520 56.520 56.910 -0.390 RESID 60 (M): CB 34.633 34.633 34.523 0.110 RESID 60 (M): H 8.088 8.088 7.861 0.227 RESID 61 (C): HA 3.921 3.921 4.266 -0.345 RESID 61 (C): CA 63.386 63.386 62.590 0.796 RESID 61 (C): CB 27.292 27.292 27.159 0.133 RESID 61 (C): H 8.384 8.384 8.631 -0.247 RESID 62 (Q): HA 3.717 3.717 4.152 -0.435 RESID 62 (Q): CA 58.400 58.400 57.261 1.139 RESID 62 (Q): CB 27.400 27.400 27.973 -0.573 RESID 62 (Q): H 8.274 8.274 7.684 0.590 RESID 63 (Q): HA 3.517 3.517 4.385 -0.868 RESID 63 (Q): CA 58.183 58.183 55.320 2.863 RESID 63 (Q): CB 27.937 27.937 29.877 -1.940 RESID 63 (Q): H 7.749 7.749 7.357 0.392 RESID 64 (G): CA 47.401 47.401 44.727 2.674 RESID 64 (G): H 8.029 8.029 7.381 0.648 RESID 65 (L): HA 3.910 3.910 3.977 -0.067 RESID 65 (L): CA 56.300 56.300 56.019 0.281 RESID 65 (L): CB 41.395 41.395 41.639 -0.244 RESID 65 (L): H 7.908 7.908 7.412 0.496 RESID 66 (R): HA 3.649 3.649 3.857 -0.208 RESID 66 (R): CA 57.624 57.624 56.945 0.679 RESID 66 (R): CB 28.748 28.748 29.232 -0.484 RESID 66 (R): H 6.974 6.974 7.749 -0.775 RESID 67 (Y): HA 4.709 4.709 4.638 0.071 RESID 67 (Y): CB 38.621 38.621 39.930 -1.309 RESID 67 (Y): H 7.069 7.069 7.714 -0.645 RESID 68 (T): HA 4.370 4.370 4.476 -0.106 RESID 68 (T): CA 59.524 59.524 62.144 -2.620 RESID 68 (T): CB 69.067 69.067 69.246 -0.179 RESID 68 (T): H 7.041 7.041 7.573 -0.532 RESID 69 (S): HA 4.317 4.317 4.395 -0.078 RESID 69 (S): CA 58.836 58.836 60.464 -1.628 RESID 69 (S): CB 63.332 63.332 62.809 0.523 RESID 70 (T): HA 4.321 4.321 4.277 0.044 RESID 70 (T): CA 60.639 60.639 62.428 -1.789 RESID 70 (T): CB 69.491 69.491 68.861 0.630 RESID 70 (T): H 7.816 7.816 7.790 0.026 RESID 71 (A): HA 3.999 3.999 3.924 0.075 RESID 71 (A): CA 53.708 53.708 54.300 -0.592 RESID 71 (A): CB 18.000 18.000 17.096 0.903 RESID 71 (A): H 8.433 8.433 7.791 0.642 RESID 72 (E): HA 3.968 3.968 4.089 -0.121 RESID 72 (E): CA 57.354 57.354 57.180 0.174 RESID 72 (E): CB 28.943 28.943 29.179 -0.236 RESID 72 (E): H 8.197 8.197 7.811 0.386 RESID 73 (H): HA 4.850 4.850 4.857 -0.007 RESID 73 (H): CA 55.123 55.123 54.735 0.388 RESID 73 (H): CB 30.987 30.987 29.898 1.089 RESID 73 (H): H 7.525 7.525 7.807 -0.282 RESID 74 (V): HA 3.510 3.510 3.640 -0.130 RESID 74 (V): CA 66.156 66.156 65.003 1.153 RESID 74 (V): CB 31.186 31.186 31.979 -0.793 RESID 74 (V): H 7.204 7.204 7.506 -0.302 RESID 75 (A): HA 4.101 4.101 4.132 -0.031 RESID 75 (A): CA 54.500 54.500 54.368 0.132 RESID 75 (A): CB 17.282 17.282 18.530 -1.248 RESID 75 (A): H 8.494 8.494 8.011 0.483 RESID 76 (I): HA 3.864 3.864 3.767 0.097 RESID 76 (I): CA 62.100 62.100 64.162 -2.062 RESID 76 (I): CB 37.072 37.072 37.413 -0.341 RESID 76 (I): H 7.972 7.972 7.888 0.084 RESID 77 (R): HA 3.734 3.734 4.067 -0.333 RESID 77 (R): CA 59.732 59.732 58.805 0.927 RESID 77 (R): CB 29.800 29.800 30.341 -0.541 RESID 77 (R): H 8.540 8.540 8.687 -0.147 RESID 78 (S): HA 4.096 4.096 4.579 -0.483 RESID 78 (S): CA 61.213 61.213 59.312 1.901 RESID 78 (S): CB 62.023 62.023 64.427 -2.404 RESID 78 (S): H 7.689 7.689 7.995 -0.306 RESID 79 (K): HA 3.998 3.998 4.348 -0.350 RESID 79 (K): CA 58.682 58.682 58.051 0.631 RESID 79 (K): CB 31.678 31.678 32.261 -0.583 RESID 79 (K): H 7.328 7.328 7.360 -0.032 RESID 80 (L): HA 3.699 3.699 4.292 -0.593 RESID 80 (L): CA 58.230 58.230 56.307 1.923 RESID 80 (L): CB 42.289 42.289 41.558 0.731 RESID 80 (L): H 8.470 8.470 7.962 0.508 RESID 81 (Q): HA 3.699 3.699 4.296 -0.597 RESID 81 (Q): CA 58.309 58.309 57.810 0.499 RESID 81 (Q): CB 27.518 27.518 29.538 -2.020 RESID 81 (Q): H 8.381 8.381 7.894 0.487 RESID 82 (Y): HA 4.130 4.130 4.261 -0.131 RESID 82 (Y): CA 60.304 60.304 61.754 -1.450 RESID 82 (Y): CB 37.712 37.712 38.595 -0.883 RESID 82 (Y): H 7.824 7.824 8.092 -0.268 RESID 83 (R): HA 3.709 3.709 4.084 -0.375 RESID 83 (R): CA 59.682 59.682 57.355 2.327 RESID 83 (R): CB 29.429 29.429 29.889 -0.460 RESID 83 (R): H 8.180 8.180 7.944 0.236 RESID 84 (L): HA 3.715 3.715 4.152 -0.437 RESID 84 (L): CA 58.135 58.135 57.534 0.601 RESID 84 (L): CB 41.274 41.274 42.021 -0.747 RESID 84 (L): H 8.215 8.215 8.218 -0.003 RESID 85 (E): HA 3.720 3.720 4.176 -0.456 RESID 85 (E): CA 58.286 58.286 58.027 0.259 RESID 85 (E): CB 28.528 28.528 29.723 -1.195 RESID 85 (E): H 7.620 7.620 8.020 -0.400 RESID 86 (L): HA 3.663 3.663 4.471 -0.808 RESID 86 (L): CA 57.238 57.238 54.646 2.592 RESID 86 (L): CB 41.900 41.900 43.709 -1.809 RESID 86 (L): H 8.034 8.034 7.280 0.754 RESID 87 (A): HA 3.694 3.694 4.105 -0.411 RESID 87 (A): CA 54.700 54.700 55.241 -0.541 RESID 87 (A): CB 18.314 18.314 18.572 -0.258 RESID 87 (A): H 8.166 8.166 8.382 -0.216 RESID 88 (Q): HA 3.731 3.731 4.199 -0.468 RESID 88 (Q): CA 58.273 58.273 56.448 1.825 RESID 88 (Q): CB 28.090 28.090 28.031 0.059 RESID 88 (Q): H 8.568 8.568 8.084 0.484 RESID 89 (G): CA 45.466 45.466 45.052 0.414 RESID 89 (G): H 7.812 7.812 7.532 0.280 RESID 90 (A): HA 3.703 3.703 4.459 -0.756 RESID 90 (A): CA 52.478 52.478 51.647 0.831 RESID 90 (A): CB 16.691 16.691 19.982 -3.291 RESID 90 (A): H 7.135 7.135 7.412 -0.277 RESID 91 (V): HA 3.766 3.766 3.771 -0.005 RESID 91 (V): CA 62.858 62.858 63.925 -1.067 RESID 91 (V): CB 31.648 31.648 31.802 -0.154 RESID 91 (V): H 7.126 7.126 7.806 -0.680 RESID 92 (G): CA 44.736 44.736 43.845 0.891 RESID 92 (G): H 7.880 7.880 7.893 -0.013 RESID 93 (S): HA 4.279 4.279 4.086 0.193 RESID 93 (S): CA 57.702 57.702 59.492 -1.790 RESID 93 (S): CB 63.305 63.305 63.374 -0.069 RESID 93 (S): H 7.912 7.912 8.009 -0.097 RESID 94 (V): HA 3.956 3.956 4.284 -0.328 RESID 94 (V): CA 61.657 61.657 62.016 -0.359 RESID 94 (V): CB 31.967 31.967 31.604 0.363 RESID 94 (V): H 7.912 7.912 8.485 -0.573 RESID 95 (Q): HA 4.144 4.144 4.081 0.063 RESID 95 (Q): CA 54.802 54.802 57.575 -2.773 RESID 95 (Q): CB 28.880 28.880 28.426 0.454 RESID 95 (Q): H 8.227 8.227 8.716 -0.489 RESID 96 (I): HA 4.113 4.113 4.542 -0.429 RESID 96 (I): CA 57.053 57.053 57.431 -0.378 RESID 96 (I): CB 40.083 40.083 39.806 0.277 RESID 96 (I): H 7.718 7.718 7.280 0.438 RESID 97 (P): HA 4.219 4.219 4.445 -0.226 RESID 97 (P): CA 62.447 62.447 63.619 -1.172 RESID 97 (P): CB 31.535 31.535 32.136 -0.601 RESID 98 (V): HA 3.870 3.870 4.248 -0.378 RESID 98 (V): CA 61.853 61.853 62.661 -0.808 RESID 98 (V): CB 32.192 32.192 32.953 -0.761 RESID 98 (V): H 8.101 8.101 8.194 -0.093 RESID 99 (V): HA 3.849 3.849 4.470 -0.621 RESID 99 (V): CA 61.812 61.812 61.738 0.074 RESID 99 (V): CB 32.000 32.000 32.477 -0.477 RESID 99 (V): H 8.060 8.060 7.761 0.299 RESID 100 (E): HA 4.136 4.136 4.208 -0.072 RESID 100 (E): CA 55.528 55.528 56.656 -1.128 RESID 100 (E): CB 29.797 29.797 30.616 -0.819 RESID 100 (E): H 8.361 8.361 7.867 0.494 RESID 101 (V): HA 3.872 3.872 4.003 -0.131 RESID 101 (V): CA 61.631 61.631 63.607 -1.976 RESID 101 (V): CB 32.400 32.400 32.630 -0.230 RESID 101 (V): H 8.056 8.056 8.329 -0.273 RESID 102 (D): HA 4.355 4.355 4.819 -0.464 RESID 102 (D): CA 53.748 53.748 53.020 0.728 RESID 102 (D): CB 40.455 40.455 42.489 -2.034 RESID 102 (D): H 8.182 8.182 8.223 -0.041 RESID 103 (E): HA 4.037 4.037 4.408 -0.371 RESID 103 (E): CA 55.437 55.437 56.068 -0.631 RESID 103 (E): CB 29.852 29.852 30.270 -0.418 RESID 103 (E): H 8.059 8.059 8.311 -0.252 RESID 104 (L): HA 4.294 4.294 4.333 -0.039 RESID 104 (L): CA 52.196 52.196 54.072 -1.877 RESID 104 (L): CB 40.990 40.990 41.317 -0.327 RESID 104 (L): H 8.093 8.093 8.295 -0.202 RESID 105 (P): HA 4.174 4.174 4.518 -0.344 RESID 105 (P): CA 62.294 62.294 63.103 -0.809 RESID 105 (P): CB 31.442 31.442 32.029 -0.587 RESID 106 (E): HA 3.959 3.959 4.250 -0.291 RESID 106 (E): CA 56.725 56.725 56.918 -0.193 RESID 106 (E): CB 29.294 29.294 28.578 0.716 RESID 106 (E): H 8.400 8.400 8.654 -0.254 RESID 107 (G): CA 44.648 44.648 44.929 -0.281 RESID 108 (Y): HA 4.193 4.193 4.444 -0.251 RESID 108 (Y): CA 57.802 57.802 56.340 1.462 RESID 108 (Y): CB 38.204 38.204 38.520 -0.316 RESID 108 (Y): H 7.696 7.696 7.910 -0.214 RESID 109 (D): HA 4.312 4.312 4.404 -0.092 RESID 109 (D): CA 53.112 53.112 53.987 -0.875 RESID 109 (D): CB 40.552 40.552 40.334 0.218 RESID 109 (D): H 8.168 8.168 8.880 -0.712 RESID 110 (R): HA 4.015 4.015 3.142 0.874 RESID 110 (R): CA 56.033 56.033 56.742 -0.709 RESID 110 (R): CB 29.558 29.558 28.243 1.315 RESID 110 (R): H 8.164 8.164 6.762 1.402 N HA C CA CB H RESID 5 (E): ----- -0.598 ----- 0.832 -0.751 -1.208 RESID 6 (K): ----- -0.489 ----- 0.421 -1.099 0.239 RESID 7 (Q): ----- -0.165 ----- -0.242 -1.412 0.155 RESID 8 (K): ----- -0.978 ----- 0.686 -1.255 0.716 RESID 9 (E): ----- -0.351 ----- -0.300 -0.874 -0.049 RESID 10 (Q): ----- -0.311 ----- 1.142 -1.373 0.046 RESID 11 (G): ----- ----- ----- 2.329 ----- 0.520 RESID 12 (N): ----- -0.551 ----- -0.515 -2.232 0.406 RESID 13 (S): ----- -0.277 ----- 0.666 -1.327 0.063 RESID 14 (L): ----- -0.294 ----- 0.391 -1.499 0.408 RESID 15 (F): ----- -0.930 ----- 1.792 -0.018 0.560 RESID 16 (K): ----- -0.405 ----- 2.669 -0.926 0.609 RESID 17 (Q): ----- -0.191 ----- -1.172 0.838 -0.329 RESID 18 (G): ----- ----- ----- -1.334 ----- -0.544 RESID 19 (L): ----- -0.429 ----- -1.151 -2.912 0.266 RESID 20 (Y): ----- -0.335 ----- 0.063 -0.383 -1.062 RESID 21 (R): ----- -0.333 ----- -0.585 -1.776 0.416 RESID 22 (E): ----- -0.383 ----- 1.312 -1.604 1.085 RESID 23 (A): ----- -0.481 ----- 1.252 -2.390 0.631 RESID 24 (V): ----- -0.638 ----- 1.664 -1.365 0.495 RESID 25 (H): ----- -0.165 ----- 0.477 0.266 -0.711 RESID 26 (C): ----- -0.653 ----- 3.763 -3.625 -0.041 RESID 27 (Y): ----- -0.247 ----- 0.564 -2.881 0.778 RESID 28 (D): ----- -0.040 ----- 0.904 -0.987 1.433 RESID 29 (Q): ----- -0.270 ----- -0.829 -0.045 -1.332 RESID 30 (L): ----- -0.181 ----- 0.816 -1.558 0.038 RESID 31 (I): ----- -0.652 ----- 0.571 0.420 -0.001 RESID 32 (T): ----- -0.727 ----- 1.107 -0.989 0.096 RESID 33 (A): ----- -0.551 ----- 0.911 -1.241 0.242 RESID 34 (Q): ----- -0.103 ----- ----- 0.448 -0.426 RESID 35 (P): ----- 0.284 ----- -0.106 -0.631 ----- RESID 36 (Q): ----- -0.526 ----- -2.322 -1.177 -0.212 RESID 37 (N): ----- -0.090 ----- -2.381 -1.854 0.497 RESID 38 (P): ----- -0.233 ----- -0.722 0.057 ----- RESID 39 (V): ----- -0.463 ----- 0.989 -0.134 0.023 RESID 40 (G): ----- ----- ----- 1.656 ----- -0.812 RESID 41 (Y): ----- -1.144 ----- 4.955 -0.880 -1.510 RESID 42 (S): ----- -0.923 ----- 2.560 -0.343 -0.004 RESID 43 (N): ----- -0.671 ----- 1.114 -4.904 -0.048 RESID 44 (K): ----- -0.523 ----- 1.195 0.361 -0.216 RESID 45 (A): ----- -0.490 ----- 1.994 0.538 -0.072 RESID 46 (M): ----- -0.563 ----- 2.757 -1.583 0.084 RESID 47 (A): ----- -0.538 ----- 2.380 -2.142 -0.042 RESID 48 (L): ----- -0.302 ----- -0.138 -2.177 0.376 RESID 49 (I): ----- 0.285 ----- 2.018 0.038 0.410 RESID 50 (K): ----- -0.300 ----- -1.582 -2.970 -0.820 RESID 51 (L): ----- -0.600 ----- -0.376 -0.450 -0.337 RESID 52 (G): ----- ----- ----- -1.137 ----- 0.090 RESID 53 (E): ----- -0.083 ----- -1.468 -1.057 -0.502 RESID 54 (Y): ----- -0.350 ----- -1.056 -0.686 -1.457 RESID 55 (T): ----- -0.272 ----- -0.031 -1.053 -0.110 RESID 56 (Q): ----- -0.339 ----- 1.333 -0.128 0.374 RESID 57 (A): ----- -0.460 ----- 0.324 -1.179 0.707 RESID 58 (I): ----- -0.454 ----- 0.770 0.004 0.141 RESID 59 (Q): ----- -0.454 ----- 0.514 -1.113 -0.800 RESID 60 (M): ----- -0.251 ----- -0.390 0.110 0.227 RESID 61 (C): ----- -0.345 ----- 0.796 0.133 -0.247 RESID 62 (Q): ----- -0.435 ----- 1.139 -0.573 0.590 RESID 63 (Q): ----- -0.868 ----- 2.863 -1.940 0.392 RESID 64 (G): ----- ----- ----- 2.674 ----- 0.648 RESID 65 (L): ----- -0.067 ----- 0.281 -0.244 0.496 RESID 66 (R): ----- -0.208 ----- 0.679 -0.484 -0.775 RESID 67 (Y): ----- 0.071 ----- ----- -1.309 -0.645 RESID 68 (T): ----- -0.106 ----- -2.620 -0.179 -0.532 RESID 69 (S): ----- -0.078 ----- -1.628 0.523 ----- RESID 70 (T): ----- 0.044 ----- -1.789 0.630 0.026 RESID 71 (A): ----- 0.075 ----- -0.592 0.903 0.642 RESID 72 (E): ----- -0.121 ----- 0.174 -0.236 0.386 RESID 73 (H): ----- -0.007 ----- 0.388 1.089 -0.282 RESID 74 (V): ----- -0.130 ----- 1.153 -0.793 -0.302 RESID 75 (A): ----- -0.031 ----- 0.132 -1.248 0.483 RESID 76 (I): ----- 0.097 ----- -2.062 -0.341 0.084 RESID 77 (R): ----- -0.333 ----- 0.927 -0.541 -0.147 RESID 78 (S): ----- -0.483 ----- 1.901 -2.404 -0.306 RESID 79 (K): ----- -0.350 ----- 0.631 -0.583 -0.032 RESID 80 (L): ----- -0.593 ----- 1.923 0.731 0.508 RESID 81 (Q): ----- -0.597 ----- 0.499 -2.020 0.487 RESID 82 (Y): ----- -0.131 ----- -1.450 -0.883 -0.268 RESID 83 (R): ----- -0.375 ----- 2.327 -0.460 0.236 RESID 84 (L): ----- -0.437 ----- 0.601 -0.747 -0.003 RESID 85 (E): ----- -0.456 ----- 0.259 -1.195 -0.400 RESID 86 (L): ----- -0.808 ----- 2.592 -1.809 0.754 RESID 87 (A): ----- -0.411 ----- -0.541 -0.258 -0.216 RESID 88 (Q): ----- -0.468 ----- 1.825 0.059 0.484 RESID 89 (G): ----- ----- ----- 0.414 ----- 0.280 RESID 90 (A): ----- -0.756 ----- 0.831 -3.291 -0.277 RESID 91 (V): ----- -0.005 ----- -1.067 -0.154 -0.680 RESID 92 (G): ----- ----- ----- 0.891 ----- -0.013 RESID 93 (S): ----- 0.193 ----- -1.790 -0.069 -0.097 RESID 94 (V): ----- -0.328 ----- -0.359 0.363 -0.573 RESID 95 (Q): ----- 0.063 ----- -2.773 0.454 -0.489 RESID 96 (I): ----- -0.429 ----- -0.378 0.277 0.438 RESID 97 (P): ----- -0.226 ----- -1.172 -0.601 ----- RESID 98 (V): ----- -0.378 ----- -0.808 -0.761 -0.093 RESID 99 (V): ----- -0.621 ----- 0.074 -0.477 0.299 RESID 100 (E): ----- -0.072 ----- -1.128 -0.819 0.494 RESID 101 (V): ----- -0.131 ----- -1.976 -0.230 -0.273 RESID 102 (D): ----- -0.464 ----- 0.728 -2.034 -0.041 RESID 103 (E): ----- -0.371 ----- -0.631 -0.418 -0.252 RESID 104 (L): ----- -0.039 ----- -1.877 -0.327 -0.202 RESID 105 (P): ----- -0.344 ----- -0.809 -0.587 ----- RESID 106 (E): ----- -0.291 ----- -0.193 0.716 -0.254 RESID 107 (G): ----- ----- ----- -0.281 ----- ----- RESID 108 (Y): ----- -0.251 ----- 1.462 -0.316 -0.214 RESID 109 (D): ----- -0.092 ----- -0.875 0.218 -0.712 RESID 110 (R): ----- 0.874 ----- -0.709 1.315 1.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 115 Average Difference: 0.359 +/- 0.325 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: 1.460 ppm Count: 105 Average Difference: -0.305 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 99 Average Difference: 0.773 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 101 Average Difference: -0.001 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.154 -0.357 RESID 4 (F): CA 61.056 61.056 61.069 -0.013 RESID 4 (F): CB 39.377 39.377 39.362 0.015 RESID 4 (F): H 8.185 8.185 8.533 -0.348 RESID 5 (E): HA 3.762 3.762 4.443 -0.681 RESID 5 (E): CA 58.630 58.630 56.766 1.864 RESID 5 (E): CB 28.448 28.448 29.189 -0.741 RESID 5 (E): H 7.851 7.851 8.712 -0.861 RESID 6 (K): HA 3.870 3.870 4.523 -0.653 RESID 6 (K): CA 58.668 58.668 57.308 1.360 RESID 6 (K): CB 31.571 31.571 33.536 -1.965 RESID 6 (K): H 7.857 7.857 7.731 0.126 RESID 7 (Q): HA 3.859 3.859 4.052 -0.193 RESID 7 (Q): CA 57.900 57.900 58.166 -0.266 RESID 7 (Q): CB 27.345 27.345 28.864 -1.520 RESID 7 (Q): H 8.147 8.147 8.136 0.011 RESID 8 (K): HA 3.451 3.451 4.482 -1.031 RESID 8 (K): CA 59.742 59.742 59.043 0.699 RESID 8 (K): CB 31.094 31.094 32.403 -1.309 RESID 8 (K): H 8.088 8.088 7.399 0.689 RESID 9 (E): HA 3.885 3.885 4.142 -0.257 RESID 9 (E): CA 58.412 58.412 59.272 -0.860 RESID 9 (E): CB 28.592 28.592 28.985 -0.393 RESID 9 (E): H 8.082 8.082 8.603 -0.521 RESID 10 (Q): HA 3.936 3.936 4.242 -0.306 RESID 10 (Q): CA 58.261 58.261 57.116 1.145 RESID 10 (Q): CB 27.478 27.478 28.727 -1.250 RESID 10 (Q): H 8.115 8.115 8.007 0.108 RESID 11 (G): CA 47.285 47.285 45.018 2.267 RESID 11 (G): H 8.306 8.306 8.004 0.302 RESID 12 (N): HA 4.344 4.344 4.905 -0.561 RESID 12 (N): CA 54.928 54.928 55.353 -0.425 RESID 12 (N): CB 36.428 36.428 38.468 -2.041 RESID 12 (N): H 8.516 8.516 8.042 0.474 RESID 13 (S): HA 4.071 4.071 4.422 -0.351 RESID 13 (S): CA 61.067 61.067 61.249 -0.182 RESID 13 (S): CB 62.038 62.038 63.371 -1.333 RESID 13 (S): H 8.292 8.292 8.389 -0.097 RESID 14 (L): HA 3.789 3.789 4.057 -0.268 RESID 14 (L): CA 57.578 57.578 57.366 0.212 RESID 14 (L): CB 40.268 40.268 41.693 -1.425 RESID 14 (L): H 7.906 7.906 7.751 0.155 RESID 15 (F): HA 3.452 3.452 4.252 -0.800 RESID 15 (F): CA 61.929 61.929 60.272 1.657 RESID 15 (F): CB 39.374 39.374 39.344 0.030 RESID 15 (F): H 8.761 8.761 8.174 0.587 RESID 16 (K): HA 3.830 3.830 4.186 -0.356 RESID 16 (K): CA 58.832 58.832 56.302 2.530 RESID 16 (K): CB 31.824 31.824 32.946 -1.122 RESID 16 (K): H 8.283 8.283 7.746 0.537 RESID 17 (Q): HA 4.016 4.016 4.142 -0.126 RESID 17 (Q): CA 55.409 55.409 56.685 -1.276 RESID 17 (Q): CB 29.972 29.972 29.087 0.885 RESID 17 (Q): H 7.205 7.205 7.426 -0.221 RESID 18 (G): CA 43.590 43.590 44.843 -1.253 RESID 18 (G): H 7.432 7.432 7.745 -0.313 RESID 19 (L): HA 4.140 4.140 4.632 -0.492 RESID 19 (L): CA 51.818 51.818 53.148 -1.330 RESID 19 (L): CB 38.032 38.032 40.693 -2.661 RESID 19 (L): H 7.400 7.400 6.957 0.443 RESID 20 (Y): HA 3.874 3.874 4.162 -0.288 RESID 20 (Y): CA 60.991 60.991 61.199 -0.208 RESID 20 (Y): CB 37.343 37.343 37.770 -0.427 RESID 20 (Y): H 6.471 6.471 7.803 -1.332 RESID 21 (R): HA 3.649 3.649 4.013 -0.364 RESID 21 (R): CA 58.639 58.639 58.252 0.387 RESID 21 (R): CB 27.920 27.920 29.081 -1.161 RESID 21 (R): H 8.824 8.824 8.492 0.332 RESID 22 (E): HA 3.723 3.723 4.265 -0.542 RESID 22 (E): CA 59.653 59.653 58.319 1.334 RESID 22 (E): CB 27.626 27.626 29.752 -2.126 RESID 22 (E): H 9.162 9.162 8.251 0.911 RESID 23 (A): HA 3.502 3.502 3.871 -0.369 RESID 23 (A): CA 55.223 55.223 54.489 0.734 RESID 23 (A): CB 16.661 16.661 18.327 -1.666 RESID 23 (A): H 8.175 8.175 7.750 0.425 RESID 24 (V): HA 3.131 3.131 3.761 -0.630 RESID 24 (V): CA 67.992 67.992 66.279 1.713 RESID 24 (V): CB 30.527 30.527 31.860 -1.333 RESID 24 (V): H 8.104 8.104 7.883 0.221 RESID 25 (H): HA 4.250 4.250 4.430 -0.180 RESID 25 (H): CA 59.103 59.103 58.362 0.741 RESID 25 (H): CB 29.241 29.241 28.848 0.393 RESID 25 (H): H 7.151 7.151 8.560 -1.409 RESID 26 (C): HA 3.869 3.869 4.538 -0.669 RESID 26 (C): CA 62.417 62.417 58.702 3.715 RESID 26 (C): CB 25.995 25.995 29.294 -3.299 RESID 26 (C): H 7.127 7.127 7.179 -0.052 RESID 27 (Y): HA 4.278 4.278 4.423 -0.145 RESID 27 (Y): CA 57.449 57.449 56.950 0.499 RESID 27 (Y): CB 35.722 35.722 38.384 -2.662 RESID 27 (Y): H 8.349 8.349 7.501 0.848 RESID 28 (D): HA 4.281 4.281 4.296 -0.015 RESID 28 (D): CA 57.195 57.195 56.370 0.825 RESID 28 (D): CB 39.993 39.993 41.011 -1.018 RESID 28 (D): H 9.039 9.039 7.627 1.412 RESID 29 (Q): HA 3.828 3.828 4.084 -0.256 RESID 29 (Q): CA 57.354 57.354 58.193 -0.839 RESID 29 (Q): CB 27.411 27.411 27.617 -0.207 RESID 29 (Q): H 7.158 7.158 8.478 -1.320 RESID 30 (L): HA 3.793 3.793 3.893 -0.100 RESID 30 (L): CA 56.887 56.887 55.723 1.164 RESID 30 (L): CB 39.013 39.013 40.303 -1.290 RESID 30 (L): H 7.275 7.275 7.155 0.120 RESID 31 (I): HA 3.123 3.123 3.735 -0.612 RESID 31 (I): CA 64.236 64.236 63.916 0.320 RESID 31 (I): CB 37.988 37.988 37.578 0.410 RESID 31 (I): H 7.116 7.116 7.295 -0.179 RESID 32 (T): HA 3.595 3.595 4.344 -0.749 RESID 32 (T): CA 65.195 65.195 63.619 1.576 RESID 32 (T): CB 68.221 68.221 69.640 -1.419 RESID 32 (T): H 7.612 7.612 7.465 0.147 RESID 33 (A): HA 4.014 4.014 4.402 -0.388 RESID 33 (A): CA 54.048 54.048 53.331 0.717 RESID 33 (A): CB 19.326 19.326 20.393 -1.067 RESID 33 (A): H 7.474 7.474 7.703 -0.229 RESID 34 (Q): HA 4.608 4.608 4.626 -0.018 RESID 34 (Q): CB 29.500 29.500 28.216 1.284 RESID 34 (Q): H 7.800 7.800 8.053 -0.253 RESID 35 (P): HA 4.579 4.579 4.251 0.328 RESID 35 (P): CA 63.794 63.794 64.128 -0.334 RESID 35 (P): CB 31.466 31.466 31.784 -0.318 RESID 36 (Q): HA 3.074 3.074 3.611 -0.537 RESID 36 (Q): CA 53.509 53.509 56.409 -2.900 RESID 36 (Q): CB 26.480 26.480 27.437 -0.957 RESID 36 (Q): H 8.157 8.157 8.455 -0.298 RESID 37 (N): HA 4.894 4.894 5.054 -0.160 RESID 37 (N): CA 48.566 48.566 50.701 -2.135 RESID 37 (N): CB 39.206 39.206 41.131 -1.925 RESID 37 (N): H 7.607 7.607 7.097 0.510 RESID 38 (P): HA 4.365 4.365 4.571 -0.206 RESID 38 (P): CA 63.962 63.962 64.574 -0.612 RESID 38 (P): CB 32.142 32.142 32.131 0.011 RESID 39 (V): HA 3.408 3.408 3.812 -0.404 RESID 39 (V): CA 65.809 65.809 65.535 0.274 RESID 39 (V): CB 31.405 31.405 31.433 -0.028 RESID 39 (V): H 8.046 8.046 8.007 0.039 RESID 40 (G): CA 48.097 48.097 46.514 1.583 RESID 40 (G): H 7.179 7.179 8.151 -0.972 RESID 41 (Y): HA 3.681 3.681 4.816 -1.135 RESID 41 (Y): CA 60.760 60.760 55.608 5.152 RESID 41 (Y): CB 37.261 37.261 37.739 -0.478 RESID 41 (Y): H 6.239 6.239 7.728 -1.489 RESID 42 (S): HA 3.677 3.677 4.629 -0.952 RESID 42 (S): CA 60.490 60.490 57.694 2.796 RESID 42 (S): CB 63.130 63.130 63.516 -0.386 RESID 42 (S): H 7.655 7.655 7.975 -0.320 RESID 43 (N): HA 3.737 3.737 4.432 -0.695 RESID 43 (N): CA 54.810 54.810 53.757 1.053 RESID 43 (N): CB 33.790 33.790 38.825 -5.035 RESID 43 (N): H 7.880 7.880 7.853 0.027 RESID 44 (K): HA 3.680 3.680 4.290 -0.610 RESID 44 (K): CA 60.631 60.631 59.359 1.272 RESID 44 (K): CB 32.881 32.881 32.724 0.157 RESID 44 (K): H 7.899 7.899 7.924 -0.025 RESID 45 (A): HA 3.671 3.671 4.201 -0.530 RESID 45 (A): CA 55.492 55.492 53.832 1.660 RESID 45 (A): CB 18.800 18.800 18.322 0.478 RESID 45 (A): H 8.355 8.355 8.510 -0.155 RESID 46 (M): HA 3.982 3.982 4.562 -0.580 RESID 46 (M): CA 57.400 57.400 55.390 2.010 RESID 46 (M): CB 32.464 32.464 33.976 -1.512 RESID 46 (M): H 7.288 7.288 7.165 0.123 RESID 47 (A): HA 4.009 4.009 4.735 -0.726 RESID 47 (A): CA 55.099 55.099 52.837 2.262 RESID 47 (A): CB 18.343 18.343 20.955 -2.612 RESID 47 (A): H 7.511 7.511 7.610 -0.099 RESID 48 (L): HA 3.731 3.731 4.027 -0.296 RESID 48 (L): CA 57.358 57.358 57.232 0.126 RESID 48 (L): CB 40.440 40.440 42.604 -2.164 RESID 48 (L): H 8.337 8.337 7.992 0.345 RESID 49 (I): HA 3.084 3.084 2.775 0.309 RESID 49 (I): CA 65.816 65.816 63.846 1.970 RESID 49 (I): CB 37.182 37.182 37.083 0.099 RESID 49 (I): H 8.210 8.210 7.801 0.409 RESID 50 (K): HA 3.649 3.649 3.974 -0.325 RESID 50 (K): CA 56.053 56.053 57.188 -1.135 RESID 50 (K): CB 28.625 28.625 31.914 -3.289 RESID 50 (K): H 7.042 7.042 7.916 -0.874 RESID 51 (L): HA 4.015 4.015 4.346 -0.331 RESID 51 (L): CA 54.387 54.387 53.938 0.449 RESID 51 (L): CB 43.192 43.192 43.746 -0.554 RESID 51 (L): H 6.940 6.940 7.214 -0.274 RESID 52 (G): CA 44.130 44.130 45.302 -1.172 RESID 52 (G): H 7.478 7.478 7.399 0.079 RESID 53 (E): HA 4.282 4.282 4.738 -0.456 RESID 53 (E): CA 53.077 53.077 54.589 -1.512 RESID 53 (E): CB 26.912 26.912 29.828 -2.916 RESID 53 (E): H 7.574 7.574 8.357 -0.783 RESID 54 (Y): HA 3.784 3.784 4.138 -0.354 RESID 54 (Y): CA 60.966 60.966 62.558 -1.592 RESID 54 (Y): CB 37.351 37.351 37.757 -0.406 RESID 54 (Y): H 6.775 6.775 8.744 -1.969 RESID 55 (T): HA 3.736 3.736 4.016 -0.280 RESID 55 (T): CA 66.526 66.526 66.131 0.395 RESID 55 (T): CB 67.280 67.280 68.141 -0.861 RESID 55 (T): H 8.439 8.439 8.586 -0.147 RESID 56 (Q): HA 3.994 3.994 4.499 -0.505 RESID 56 (Q): CA 58.469 58.469 56.744 1.725 RESID 56 (Q): CB 28.614 28.614 29.405 -0.791 RESID 56 (Q): H 8.211 8.211 8.069 0.142 RESID 57 (A): HA 3.676 3.676 4.245 -0.569 RESID 57 (A): CA 54.841 54.841 54.431 0.410 RESID 57 (A): CB 18.034 18.034 19.349 -1.315 RESID 57 (A): H 8.172 8.172 7.297 0.875 RESID 58 (I): HA 3.193 3.193 3.714 -0.521 RESID 58 (I): CA 66.031 66.031 65.071 0.960 RESID 58 (I): CB 38.064 38.064 37.898 0.166 RESID 58 (I): H 8.283 8.283 7.971 0.312 RESID 59 (Q): HA 3.726 3.726 4.200 -0.474 RESID 59 (Q): CA 58.242 58.242 57.705 0.537 RESID 59 (Q): CB 27.488 27.488 28.186 -0.698 RESID 59 (Q): H 7.157 7.157 8.201 -1.044 RESID 60 (M): HA 4.466 4.466 4.752 -0.286 RESID 60 (M): CA 56.520 56.520 57.033 -0.513 RESID 60 (M): CB 34.633 34.633 34.316 0.316 RESID 60 (M): H 8.088 8.088 7.690 0.398 RESID 61 (C): HA 3.921 3.921 4.164 -0.243 RESID 61 (C): CA 63.386 63.386 63.327 0.059 RESID 61 (C): CB 27.292 27.292 27.594 -0.302 RESID 61 (C): H 8.384 8.384 8.475 -0.091 RESID 62 (Q): HA 3.717 3.717 4.008 -0.291 RESID 62 (Q): CA 58.400 58.400 58.651 -0.251 RESID 62 (Q): CB 27.400 27.400 28.560 -1.160 RESID 62 (Q): H 8.274 8.274 7.634 0.640 RESID 63 (Q): HA 3.517 3.517 4.172 -0.655 RESID 63 (Q): CA 58.183 58.183 57.287 0.896 RESID 63 (Q): CB 27.937 27.937 28.745 -0.808 RESID 63 (Q): H 7.749 7.749 8.034 -0.285 RESID 64 (G): CA 47.401 47.401 46.060 1.341 RESID 64 (G): H 8.029 8.029 7.552 0.477 RESID 65 (L): HA 3.910 3.910 4.048 -0.138 RESID 65 (L): CA 56.300 56.300 55.585 0.715 RESID 65 (L): CB 41.395 41.395 41.573 -0.178 RESID 65 (L): H 7.908 7.908 7.535 0.373 RESID 66 (R): HA 3.649 3.649 3.843 -0.194 RESID 66 (R): CA 57.624 57.624 57.051 0.573 RESID 66 (R): CB 28.748 28.748 29.725 -0.977 RESID 66 (R): H 6.974 6.974 7.009 -0.035 RESID 67 (Y): HA 4.709 4.709 4.632 0.077 RESID 67 (Y): CB 38.621 38.621 40.041 -1.420 RESID 67 (Y): H 7.069 7.069 7.582 -0.513 RESID 68 (T): HA 4.370 4.370 4.400 -0.030 RESID 68 (T): CA 59.524 59.524 61.851 -2.327 RESID 68 (T): CB 69.067 69.067 69.042 0.025 RESID 68 (T): H 7.041 7.041 7.481 -0.440 RESID 69 (S): HA 4.317 4.317 4.343 -0.026 RESID 69 (S): CA 58.836 58.836 59.207 -0.371 RESID 69 (S): CB 63.332 63.332 62.386 0.946 RESID 70 (T): HA 4.321 4.321 4.594 -0.273 RESID 70 (T): CA 60.639 60.639 59.899 0.740 RESID 70 (T): CB 69.491 69.491 71.511 -2.020 RESID 70 (T): H 7.816 7.816 7.414 0.402 RESID 71 (A): HA 3.999 3.999 4.202 -0.203 RESID 71 (A): CA 53.708 53.708 53.829 -0.121 RESID 71 (A): CB 18.000 18.000 18.370 -0.370 RESID 71 (A): H 8.433 8.433 8.767 -0.334 RESID 72 (E): HA 3.968 3.968 4.012 -0.044 RESID 72 (E): CA 57.354 57.354 57.451 -0.097 RESID 72 (E): CB 28.943 28.943 28.946 -0.003 RESID 72 (E): H 8.197 8.197 7.719 0.478 RESID 73 (H): HA 4.850 4.850 4.883 -0.033 RESID 73 (H): CA 55.123 55.123 54.670 0.453 RESID 73 (H): CB 30.987 30.987 30.172 0.815 RESID 73 (H): H 7.525 7.525 7.503 0.022 RESID 74 (V): HA 3.510 3.510 3.699 -0.189 RESID 74 (V): CA 66.156 66.156 65.450 0.706 RESID 74 (V): CB 31.186 31.186 32.072 -0.886 RESID 74 (V): H 7.204 7.204 7.380 -0.176 RESID 75 (A): HA 4.101 4.101 4.123 -0.022 RESID 75 (A): CA 54.500 54.500 54.632 -0.132 RESID 75 (A): CB 17.282 17.282 18.616 -1.333 RESID 75 (A): H 8.494 8.494 8.174 0.320 RESID 76 (I): HA 3.864 3.864 3.746 0.118 RESID 76 (I): CA 62.100 62.100 64.064 -1.964 RESID 76 (I): CB 37.072 37.072 37.422 -0.350 RESID 76 (I): H 7.972 7.972 7.837 0.135 RESID 77 (R): HA 3.734 3.734 4.056 -0.322 RESID 77 (R): CA 59.732 59.732 58.682 1.050 RESID 77 (R): CB 29.800 29.800 30.400 -0.600 RESID 77 (R): H 8.540 8.540 8.619 -0.079 RESID 78 (S): HA 4.096 4.096 4.670 -0.574 RESID 78 (S): CA 61.213 61.213 59.476 1.737 RESID 78 (S): CB 62.023 62.023 65.819 -3.796 RESID 78 (S): H 7.689 7.689 8.034 -0.345 RESID 79 (K): HA 3.998 3.998 4.316 -0.318 RESID 79 (K): CA 58.682 58.682 57.944 0.738 RESID 79 (K): CB 31.678 31.678 32.513 -0.835 RESID 79 (K): H 7.328 7.328 8.177 -0.849 RESID 80 (L): HA 3.699 3.699 4.350 -0.651 RESID 80 (L): CA 58.230 58.230 55.469 2.761 RESID 80 (L): CB 42.289 42.289 41.044 1.245 RESID 80 (L): H 8.470 8.470 7.853 0.617 RESID 81 (Q): HA 3.699 3.699 4.407 -0.708 RESID 81 (Q): CA 58.309 58.309 56.902 1.407 RESID 81 (Q): CB 27.518 27.518 30.499 -2.981 RESID 81 (Q): H 8.381 8.381 7.298 1.083 RESID 82 (Y): HA 4.130 4.130 4.264 -0.134 RESID 82 (Y): CA 60.304 60.304 62.047 -1.743 RESID 82 (Y): CB 37.712 37.712 38.685 -0.973 RESID 82 (Y): H 7.824 7.824 8.391 -0.567 RESID 83 (R): HA 3.709 3.709 4.122 -0.413 RESID 83 (R): CA 59.682 59.682 57.420 2.262 RESID 83 (R): CB 29.429 29.429 29.858 -0.429 RESID 83 (R): H 8.180 8.180 7.826 0.354 RESID 84 (L): HA 3.715 3.715 4.080 -0.365 RESID 84 (L): CA 58.135 58.135 57.779 0.356 RESID 84 (L): CB 41.274 41.274 41.885 -0.611 RESID 84 (L): H 8.215 8.215 8.148 0.067 RESID 85 (E): HA 3.720 3.720 4.113 -0.393 RESID 85 (E): CA 58.286 58.286 58.215 0.071 RESID 85 (E): CB 28.528 28.528 29.660 -1.132 RESID 85 (E): H 7.620 7.620 8.106 -0.486 RESID 86 (L): HA 3.663 3.663 4.473 -0.810 RESID 86 (L): CA 57.238 57.238 54.626 2.612 RESID 86 (L): CB 41.900 41.900 43.742 -1.841 RESID 86 (L): H 8.034 8.034 7.304 0.730 RESID 87 (A): HA 3.694 3.694 4.177 -0.483 RESID 87 (A): CA 54.700 54.700 55.068 -0.368 RESID 87 (A): CB 18.314 18.314 18.569 -0.255 RESID 87 (A): H 8.166 8.166 8.426 -0.260 RESID 88 (Q): HA 3.731 3.731 4.138 -0.407 RESID 88 (Q): CA 58.273 58.273 56.604 1.669 RESID 88 (Q): CB 28.090 28.090 28.679 -0.589 RESID 88 (Q): H 8.568 8.568 8.035 0.533 RESID 89 (G): CA 45.466 45.466 45.377 0.089 RESID 89 (G): H 7.812 7.812 7.509 0.303 RESID 90 (A): HA 3.703 3.703 4.389 -0.686 RESID 90 (A): CA 52.478 52.478 52.431 0.047 RESID 90 (A): CB 16.691 16.691 19.946 -3.255 RESID 90 (A): H 7.135 7.135 7.487 -0.352 RESID 91 (V): HA 3.766 3.766 3.639 0.127 RESID 91 (V): CA 62.858 62.858 63.719 -0.861 RESID 91 (V): CB 31.648 31.648 32.161 -0.513 RESID 91 (V): H 7.126 7.126 7.361 -0.235 RESID 92 (G): CA 44.736 44.736 44.697 0.039 RESID 92 (G): H 7.880 7.880 8.143 -0.263 RESID 93 (S): HA 4.279 4.279 4.672 -0.393 RESID 93 (S): CA 57.702 57.702 57.640 0.062 RESID 93 (S): CB 63.305 63.305 66.245 -2.940 RESID 93 (S): H 7.912 7.912 7.419 0.493 RESID 94 (V): HA 3.956 3.956 4.389 -0.433 RESID 94 (V): CA 61.657 61.657 61.092 0.565 RESID 94 (V): CB 31.967 31.967 32.023 -0.056 RESID 94 (V): H 7.912 7.912 8.193 -0.281 RESID 95 (Q): HA 4.144 4.144 4.162 -0.018 RESID 95 (Q): CA 54.802 54.802 57.276 -2.474 RESID 95 (Q): CB 28.880 28.880 28.236 0.644 RESID 95 (Q): H 8.227 8.227 8.724 -0.497 RESID 96 (I): HA 4.113 4.113 4.711 -0.598 RESID 96 (I): CA 57.053 57.053 57.982 -0.929 RESID 96 (I): CB 40.083 40.083 39.100 0.983 RESID 96 (I): H 7.718 7.718 7.350 0.368 RESID 97 (P): HA 4.219 4.219 4.565 -0.346 RESID 97 (P): CA 62.447 62.447 63.150 -0.703 RESID 97 (P): CB 31.535 31.535 32.738 -1.203 RESID 98 (V): HA 3.870 3.870 4.382 -0.512 RESID 98 (V): CA 61.853 61.853 62.536 -0.683 RESID 98 (V): CB 32.192 32.192 32.548 -0.356 RESID 98 (V): H 8.101 8.101 7.967 0.134 RESID 99 (V): HA 3.849 3.849 3.833 0.016 RESID 99 (V): CA 61.812 61.812 64.580 -2.768 RESID 99 (V): CB 32.000 32.000 29.986 2.014 RESID 99 (V): H 8.060 8.060 8.597 -0.537 RESID 100 (E): HA 4.136 4.136 4.696 -0.560 RESID 100 (E): CA 55.528 55.528 55.422 0.106 RESID 100 (E): CB 29.797 29.797 32.850 -3.053 RESID 100 (E): H 8.361 8.361 7.959 0.402 RESID 101 (V): HA 3.872 3.872 4.377 -0.505 RESID 101 (V): CA 61.631 61.631 61.831 -0.200 RESID 101 (V): CB 32.400 32.400 34.132 -1.732 RESID 101 (V): H 8.056 8.056 8.372 -0.316 RESID 102 (D): HA 4.355 4.355 4.791 -0.436 RESID 102 (D): CA 53.748 53.748 53.361 0.387 RESID 102 (D): CB 40.455 40.455 42.519 -2.064 RESID 102 (D): H 8.182 8.182 8.355 -0.173 RESID 103 (E): HA 4.037 4.037 4.468 -0.431 RESID 103 (E): CA 55.437 55.437 55.933 -0.496 RESID 103 (E): CB 29.852 29.852 30.303 -0.451 RESID 103 (E): H 8.059 8.059 8.417 -0.358 RESID 104 (L): HA 4.294 4.294 4.493 -0.199 RESID 104 (L): CA 52.196 52.196 53.826 -1.630 RESID 104 (L): CB 40.990 40.990 41.475 -0.485 RESID 104 (L): H 8.093 8.093 8.297 -0.204 RESID 105 (P): HA 4.174 4.174 4.512 -0.338 RESID 105 (P): CA 62.294 62.294 63.073 -0.779 RESID 105 (P): CB 31.442 31.442 32.031 -0.589 RESID 106 (E): HA 3.959 3.959 4.288 -0.329 RESID 106 (E): CA 56.725 56.725 56.691 0.034 RESID 106 (E): CB 29.294 29.294 29.115 0.179 RESID 106 (E): H 8.400 8.400 8.591 -0.191 RESID 107 (G): CA 44.648 44.648 44.813 -0.166 RESID 108 (Y): HA 4.193 4.193 4.563 -0.370 RESID 108 (Y): CA 57.802 57.802 56.481 1.321 RESID 108 (Y): CB 38.204 38.204 38.623 -0.419 RESID 108 (Y): H 7.696 7.696 7.713 -0.017 RESID 109 (D): HA 4.312 4.312 4.483 -0.171 RESID 109 (D): CA 53.112 53.112 56.208 -3.096 RESID 109 (D): CB 40.552 40.552 40.161 0.391 RESID 109 (D): H 8.168 8.168 8.896 -0.728 RESID 110 (R): HA 4.015 4.015 4.464 -0.449 RESID 110 (R): CA 56.033 56.033 55.379 0.654 RESID 110 (R): CB 29.558 29.558 31.105 -1.547 RESID 110 (R): H 8.164 8.164 7.250 0.914 N HA C CA CB H RESID 5 (E): ----- -0.681 ----- 1.864 -0.741 -0.861 RESID 6 (K): ----- -0.653 ----- 1.360 -1.965 0.126 RESID 7 (Q): ----- -0.193 ----- -0.266 -1.520 0.011 RESID 8 (K): ----- -1.031 ----- 0.699 -1.309 0.689 RESID 9 (E): ----- -0.257 ----- -0.860 -0.393 -0.521 RESID 10 (Q): ----- -0.306 ----- 1.145 -1.250 0.108 RESID 11 (G): ----- ----- ----- 2.267 ----- 0.302 RESID 12 (N): ----- -0.561 ----- -0.425 -2.041 0.474 RESID 13 (S): ----- -0.351 ----- -0.182 -1.333 -0.097 RESID 14 (L): ----- -0.268 ----- 0.212 -1.425 0.155 RESID 15 (F): ----- -0.800 ----- 1.657 0.030 0.587 RESID 16 (K): ----- -0.356 ----- 2.530 -1.122 0.537 RESID 17 (Q): ----- -0.126 ----- -1.276 0.885 -0.221 RESID 18 (G): ----- ----- ----- -1.253 ----- -0.313 RESID 19 (L): ----- -0.492 ----- -1.330 -2.661 0.443 RESID 20 (Y): ----- -0.288 ----- -0.208 -0.427 -1.332 RESID 21 (R): ----- -0.364 ----- 0.387 -1.161 0.332 RESID 22 (E): ----- -0.542 ----- 1.334 -2.126 0.911 RESID 23 (A): ----- -0.369 ----- 0.734 -1.666 0.425 RESID 24 (V): ----- -0.630 ----- 1.713 -1.333 0.221 RESID 25 (H): ----- -0.180 ----- 0.741 0.393 -1.409 RESID 26 (C): ----- -0.669 ----- 3.715 -3.299 -0.052 RESID 27 (Y): ----- -0.145 ----- 0.499 -2.662 0.848 RESID 28 (D): ----- -0.015 ----- 0.825 -1.018 1.412 RESID 29 (Q): ----- -0.256 ----- -0.839 -0.207 -1.320 RESID 30 (L): ----- -0.100 ----- 1.164 -1.290 0.120 RESID 31 (I): ----- -0.612 ----- 0.320 0.410 -0.179 RESID 32 (T): ----- -0.749 ----- 1.576 -1.419 0.147 RESID 33 (A): ----- -0.388 ----- 0.717 -1.067 -0.229 RESID 34 (Q): ----- -0.018 ----- ----- 1.284 -0.253 RESID 35 (P): ----- 0.328 ----- -0.334 -0.318 ----- RESID 36 (Q): ----- -0.537 ----- -2.900 -0.957 -0.298 RESID 37 (N): ----- -0.160 ----- -2.135 -1.925 0.510 RESID 38 (P): ----- -0.206 ----- -0.612 0.011 ----- RESID 39 (V): ----- -0.404 ----- 0.274 -0.028 0.039 RESID 40 (G): ----- ----- ----- 1.583 ----- -0.972 RESID 41 (Y): ----- -1.135 ----- 5.152 -0.478 -1.489 RESID 42 (S): ----- -0.952 ----- 2.796 -0.386 -0.320 RESID 43 (N): ----- -0.695 ----- 1.053 -5.035 0.027 RESID 44 (K): ----- -0.610 ----- 1.272 0.157 -0.025 RESID 45 (A): ----- -0.530 ----- 1.660 0.478 -0.155 RESID 46 (M): ----- -0.580 ----- 2.010 -1.512 0.123 RESID 47 (A): ----- -0.726 ----- 2.262 -2.612 -0.099 RESID 48 (L): ----- -0.296 ----- 0.126 -2.164 0.345 RESID 49 (I): ----- 0.309 ----- 1.970 0.099 0.409 RESID 50 (K): ----- -0.325 ----- -1.135 -3.289 -0.874 RESID 51 (L): ----- -0.331 ----- 0.449 -0.554 -0.274 RESID 52 (G): ----- ----- ----- -1.172 ----- 0.079 RESID 53 (E): ----- -0.456 ----- -1.512 -2.916 -0.783 RESID 54 (Y): ----- -0.354 ----- -1.592 -0.406 -1.969 RESID 55 (T): ----- -0.280 ----- 0.395 -0.861 -0.147 RESID 56 (Q): ----- -0.505 ----- 1.725 -0.791 0.142 RESID 57 (A): ----- -0.569 ----- 0.410 -1.315 0.875 RESID 58 (I): ----- -0.521 ----- 0.960 0.166 0.312 RESID 59 (Q): ----- -0.474 ----- 0.537 -0.698 -1.044 RESID 60 (M): ----- -0.286 ----- -0.513 0.316 0.398 RESID 61 (C): ----- -0.243 ----- 0.059 -0.302 -0.091 RESID 62 (Q): ----- -0.291 ----- -0.251 -1.160 0.640 RESID 63 (Q): ----- -0.655 ----- 0.896 -0.808 -0.285 RESID 64 (G): ----- ----- ----- 1.341 ----- 0.477 RESID 65 (L): ----- -0.138 ----- 0.715 -0.178 0.373 RESID 66 (R): ----- -0.194 ----- 0.573 -0.977 -0.035 RESID 67 (Y): ----- 0.077 ----- ----- -1.420 -0.513 RESID 68 (T): ----- -0.030 ----- -2.327 0.025 -0.440 RESID 69 (S): ----- -0.026 ----- -0.371 0.946 ----- RESID 70 (T): ----- -0.273 ----- 0.740 -2.020 0.402 RESID 71 (A): ----- -0.203 ----- -0.121 -0.370 -0.334 RESID 72 (E): ----- -0.044 ----- -0.097 -0.003 0.478 RESID 73 (H): ----- -0.033 ----- 0.453 0.815 0.022 RESID 74 (V): ----- -0.189 ----- 0.706 -0.886 -0.176 RESID 75 (A): ----- -0.022 ----- -0.132 -1.333 0.320 RESID 76 (I): ----- 0.118 ----- -1.964 -0.350 0.135 RESID 77 (R): ----- -0.322 ----- 1.050 -0.600 -0.079 RESID 78 (S): ----- -0.574 ----- 1.737 -3.796 -0.345 RESID 79 (K): ----- -0.318 ----- 0.738 -0.835 -0.849 RESID 80 (L): ----- -0.651 ----- 2.761 1.245 0.617 RESID 81 (Q): ----- -0.708 ----- 1.407 -2.981 1.083 RESID 82 (Y): ----- -0.134 ----- -1.743 -0.973 -0.567 RESID 83 (R): ----- -0.413 ----- 2.262 -0.429 0.354 RESID 84 (L): ----- -0.365 ----- 0.356 -0.611 0.067 RESID 85 (E): ----- -0.393 ----- 0.071 -1.132 -0.486 RESID 86 (L): ----- -0.810 ----- 2.612 -1.841 0.730 RESID 87 (A): ----- -0.483 ----- -0.368 -0.255 -0.260 RESID 88 (Q): ----- -0.407 ----- 1.669 -0.589 0.533 RESID 89 (G): ----- ----- ----- 0.089 ----- 0.303 RESID 90 (A): ----- -0.686 ----- 0.047 -3.255 -0.352 RESID 91 (V): ----- 0.127 ----- -0.861 -0.513 -0.235 RESID 92 (G): ----- ----- ----- 0.039 ----- -0.263 RESID 93 (S): ----- -0.393 ----- 0.062 -2.940 0.493 RESID 94 (V): ----- -0.433 ----- 0.565 -0.056 -0.281 RESID 95 (Q): ----- -0.018 ----- -2.474 0.644 -0.497 RESID 96 (I): ----- -0.598 ----- -0.929 0.983 0.368 RESID 97 (P): ----- -0.346 ----- -0.703 -1.203 ----- RESID 98 (V): ----- -0.512 ----- -0.683 -0.356 0.134 RESID 99 (V): ----- 0.016 ----- -2.768 2.014 -0.537 RESID 100 (E): ----- -0.560 ----- 0.106 -3.053 0.402 RESID 101 (V): ----- -0.505 ----- -0.200 -1.732 -0.316 RESID 102 (D): ----- -0.436 ----- 0.387 -2.064 -0.173 RESID 103 (E): ----- -0.431 ----- -0.496 -0.451 -0.358 RESID 104 (L): ----- -0.199 ----- -1.630 -0.485 -0.204 RESID 105 (P): ----- -0.338 ----- -0.779 -0.589 ----- RESID 106 (E): ----- -0.329 ----- 0.034 0.179 -0.191 RESID 107 (G): ----- ----- ----- -0.166 ----- ----- RESID 108 (Y): ----- -0.370 ----- 1.321 -0.419 -0.017 RESID 109 (D): ----- -0.171 ----- -3.096 0.391 -0.728 RESID 110 (R): ----- -0.449 ----- 0.654 -1.547 0.914 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 115 Average Difference: 0.387 +/- 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: 1.426 ppm Count: 105 Average Difference: -0.313 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 99 Average Difference: 0.916 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 101 Average Difference: 0.042 +/- 0.574 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.160 -0.363 RESID 4 (F): CA 61.056 61.056 60.672 0.384 RESID 4 (F): CB 39.377 39.377 39.353 0.024 RESID 4 (F): H 8.185 8.185 7.735 0.450 RESID 5 (E): HA 3.762 3.762 4.460 -0.698 RESID 5 (E): CA 58.630 58.630 57.029 1.601 RESID 5 (E): CB 28.448 28.448 29.916 -1.468 RESID 5 (E): H 7.851 7.851 7.967 -0.116 RESID 6 (K): HA 3.870 3.870 4.457 -0.588 RESID 6 (K): CA 58.668 58.668 57.659 1.009 RESID 6 (K): CB 31.571 31.571 33.797 -2.226 RESID 6 (K): H 7.857 7.857 7.678 0.179 RESID 7 (Q): HA 3.859 3.859 4.218 -0.359 RESID 7 (Q): CA 57.900 57.900 58.296 -0.396 RESID 7 (Q): CB 27.345 27.345 28.751 -1.406 RESID 7 (Q): H 8.147 8.147 7.997 0.150 RESID 8 (K): HA 3.451 3.451 4.426 -0.975 RESID 8 (K): CA 59.742 59.742 58.051 1.691 RESID 8 (K): CB 31.094 31.094 32.312 -1.218 RESID 8 (K): H 8.088 8.088 7.687 0.401 RESID 9 (E): HA 3.885 3.885 4.610 -0.725 RESID 9 (E): CA 58.412 58.412 56.578 1.834 RESID 9 (E): CB 28.592 28.592 30.844 -2.252 RESID 9 (E): H 8.082 8.082 7.634 0.448 RESID 10 (Q): HA 3.936 3.936 4.245 -0.309 RESID 10 (Q): CA 58.261 58.261 58.091 0.170 RESID 10 (Q): CB 27.478 27.478 28.538 -1.060 RESID 10 (Q): H 8.115 8.115 8.243 -0.128 RESID 11 (G): CA 47.285 47.285 44.421 2.864 RESID 11 (G): H 8.306 8.306 8.255 0.051 RESID 12 (N): HA 4.344 4.344 4.873 -0.529 RESID 12 (N): CA 54.928 54.928 55.429 -0.501 RESID 12 (N): CB 36.428 36.428 38.736 -2.308 RESID 12 (N): H 8.516 8.516 7.853 0.663 RESID 13 (S): HA 4.071 4.071 4.371 -0.300 RESID 13 (S): CA 61.067 61.067 60.226 0.841 RESID 13 (S): CB 62.038 62.038 63.374 -1.336 RESID 13 (S): H 8.292 8.292 8.317 -0.025 RESID 14 (L): HA 3.789 3.789 4.095 -0.306 RESID 14 (L): CA 57.578 57.578 57.114 0.464 RESID 14 (L): CB 40.268 40.268 41.728 -1.460 RESID 14 (L): H 7.906 7.906 7.454 0.452 RESID 15 (F): HA 3.452 3.452 4.450 -0.998 RESID 15 (F): CA 61.929 61.929 59.986 1.943 RESID 15 (F): CB 39.374 39.374 39.191 0.183 RESID 15 (F): H 8.761 8.761 8.108 0.653 RESID 16 (K): HA 3.830 3.830 4.196 -0.366 RESID 16 (K): CA 58.832 58.832 56.449 2.383 RESID 16 (K): CB 31.824 31.824 32.690 -0.866 RESID 16 (K): H 8.283 8.283 7.771 0.512 RESID 17 (Q): HA 4.016 4.016 4.216 -0.200 RESID 17 (Q): CA 55.409 55.409 56.667 -1.258 RESID 17 (Q): CB 29.972 29.972 29.278 0.694 RESID 17 (Q): H 7.205 7.205 7.546 -0.341 RESID 18 (G): CA 43.590 43.590 44.869 -1.279 RESID 18 (G): H 7.432 7.432 7.914 -0.482 RESID 19 (L): HA 4.140 4.140 4.557 -0.417 RESID 19 (L): CA 51.818 51.818 53.133 -1.315 RESID 19 (L): CB 38.032 38.032 41.038 -3.006 RESID 19 (L): H 7.400 7.400 7.173 0.227 RESID 20 (Y): HA 3.874 3.874 4.209 -0.335 RESID 20 (Y): CA 60.991 60.991 60.394 0.598 RESID 20 (Y): CB 37.343 37.343 37.758 -0.416 RESID 20 (Y): H 6.471 6.471 7.585 -1.114 RESID 21 (R): HA 3.649 3.649 3.999 -0.350 RESID 21 (R): CA 58.639 58.639 58.540 0.099 RESID 21 (R): CB 27.920 27.920 29.269 -1.349 RESID 21 (R): H 8.824 8.824 8.460 0.364 RESID 22 (E): HA 3.723 3.723 4.183 -0.460 RESID 22 (E): CA 59.653 59.653 58.038 1.615 RESID 22 (E): CB 27.626 27.626 29.570 -1.944 RESID 22 (E): H 9.162 9.162 8.196 0.966 RESID 23 (A): HA 3.502 3.502 4.043 -0.541 RESID 23 (A): CA 55.223 55.223 53.956 1.267 RESID 23 (A): CB 16.661 16.661 19.116 -2.455 RESID 23 (A): H 8.175 8.175 7.571 0.604 RESID 24 (V): HA 3.131 3.131 3.727 -0.596 RESID 24 (V): CA 67.992 67.992 66.350 1.642 RESID 24 (V): CB 30.527 30.527 32.047 -1.520 RESID 24 (V): H 8.104 8.104 7.765 0.339 RESID 25 (H): HA 4.250 4.250 4.370 -0.120 RESID 25 (H): CA 59.103 59.103 58.668 0.435 RESID 25 (H): CB 29.241 29.241 28.946 0.295 RESID 25 (H): H 7.151 7.151 8.272 -1.121 RESID 26 (C): HA 3.869 3.869 4.464 -0.595 RESID 26 (C): CA 62.417 62.417 58.716 3.701 RESID 26 (C): CB 25.995 25.995 29.208 -3.213 RESID 26 (C): H 7.127 7.127 7.200 -0.073 RESID 27 (Y): HA 4.278 4.278 4.532 -0.254 RESID 27 (Y): CA 57.449 57.449 57.036 0.413 RESID 27 (Y): CB 35.722 35.722 38.551 -2.829 RESID 27 (Y): H 8.349 8.349 7.659 0.690 RESID 28 (D): HA 4.281 4.281 4.299 -0.018 RESID 28 (D): CA 57.195 57.195 56.556 0.639 RESID 28 (D): CB 39.993 39.993 40.938 -0.945 RESID 28 (D): H 9.039 9.039 7.614 1.425 RESID 29 (Q): HA 3.828 3.828 4.083 -0.255 RESID 29 (Q): CA 57.354 57.354 58.116 -0.762 RESID 29 (Q): CB 27.411 27.411 27.637 -0.226 RESID 29 (Q): H 7.158 7.158 8.457 -1.299 RESID 30 (L): HA 3.793 3.793 4.017 -0.224 RESID 30 (L): CA 56.887 56.887 56.129 0.758 RESID 30 (L): CB 39.013 39.013 40.462 -1.450 RESID 30 (L): H 7.275 7.275 7.313 -0.038 RESID 31 (I): HA 3.123 3.123 3.684 -0.561 RESID 31 (I): CA 64.236 64.236 64.006 0.230 RESID 31 (I): CB 37.988 37.988 37.579 0.409 RESID 31 (I): H 7.116 7.116 7.378 -0.262 RESID 32 (T): HA 3.595 3.595 4.331 -0.736 RESID 32 (T): CA 65.195 65.195 64.035 1.160 RESID 32 (T): CB 68.221 68.221 69.052 -0.831 RESID 32 (T): H 7.612 7.612 7.493 0.119 RESID 33 (A): HA 4.014 4.014 4.418 -0.404 RESID 33 (A): CA 54.048 54.048 53.291 0.757 RESID 33 (A): CB 19.326 19.326 20.122 -0.795 RESID 33 (A): H 7.474 7.474 7.665 -0.191 RESID 34 (Q): HA 4.608 4.608 4.516 0.092 RESID 34 (Q): CB 29.500 29.500 28.195 1.305 RESID 34 (Q): H 7.800 7.800 8.066 -0.266 RESID 35 (P): HA 4.579 4.579 4.169 0.410 RESID 35 (P): CA 63.794 63.794 64.012 -0.218 RESID 35 (P): CB 31.466 31.466 31.854 -0.388 RESID 36 (Q): HA 3.074 3.074 3.558 -0.484 RESID 36 (Q): CA 53.509 53.509 56.510 -3.001 RESID 36 (Q): CB 26.480 26.480 27.223 -0.743 RESID 36 (Q): H 8.157 8.157 8.428 -0.271 RESID 37 (N): HA 4.894 4.894 5.083 -0.189 RESID 37 (N): CA 48.566 48.566 50.773 -2.207 RESID 37 (N): CB 39.206 39.206 41.332 -2.126 RESID 37 (N): H 7.607 7.607 7.041 0.566 RESID 38 (P): HA 4.365 4.365 4.629 -0.264 RESID 38 (P): CA 63.962 63.962 64.867 -0.905 RESID 38 (P): CB 32.142 32.142 32.281 -0.139 RESID 39 (V): HA 3.408 3.408 3.858 -0.450 RESID 39 (V): CA 65.809 65.809 64.141 1.668 RESID 39 (V): CB 31.405 31.405 31.144 0.261 RESID 39 (V): H 8.046 8.046 8.182 -0.136 RESID 40 (G): CA 48.097 48.097 46.713 1.384 RESID 40 (G): H 7.179 7.179 7.841 -0.662 RESID 41 (Y): HA 3.681 3.681 4.641 -0.960 RESID 41 (Y): CA 60.760 60.760 57.717 3.043 RESID 41 (Y): CB 37.261 37.261 39.312 -2.051 RESID 41 (Y): H 6.239 6.239 7.933 -1.694 RESID 42 (S): HA 3.677 3.677 4.198 -0.521 RESID 42 (S): CA 60.490 60.490 60.754 -0.264 RESID 42 (S): CB 63.130 63.130 62.834 0.296 RESID 42 (S): H 7.655 7.655 8.337 -0.682 RESID 43 (N): HA 3.737 3.737 4.508 -0.771 RESID 43 (N): CA 54.810 54.810 53.891 0.919 RESID 43 (N): CB 33.790 33.790 38.231 -4.441 RESID 43 (N): H 7.880 7.880 7.767 0.113 RESID 44 (K): HA 3.680 3.680 4.314 -0.634 RESID 44 (K): CA 60.631 60.631 59.457 1.174 RESID 44 (K): CB 32.881 32.881 32.552 0.329 RESID 44 (K): H 7.899 7.899 8.011 -0.112 RESID 45 (A): HA 3.671 3.671 4.219 -0.548 RESID 45 (A): CA 55.492 55.492 53.892 1.600 RESID 45 (A): CB 18.800 18.800 18.658 0.142 RESID 45 (A): H 8.355 8.355 8.144 0.211 RESID 46 (M): HA 3.982 3.982 4.633 -0.651 RESID 46 (M): CA 57.400 57.400 55.107 2.293 RESID 46 (M): CB 32.464 32.464 34.442 -1.978 RESID 46 (M): H 7.288 7.288 7.374 -0.086 RESID 47 (A): HA 4.009 4.009 4.524 -0.515 RESID 47 (A): CA 55.099 55.099 52.834 2.265 RESID 47 (A): CB 18.343 18.343 20.561 -2.218 RESID 47 (A): H 7.511 7.511 7.547 -0.036 RESID 48 (L): HA 3.731 3.731 4.169 -0.438 RESID 48 (L): CA 57.358 57.358 57.059 0.299 RESID 48 (L): CB 40.440 40.440 42.736 -2.296 RESID 48 (L): H 8.337 8.337 8.144 0.193 RESID 49 (I): HA 3.084 3.084 3.440 -0.356 RESID 49 (I): CA 65.816 65.816 64.529 1.287 RESID 49 (I): CB 37.182 37.182 37.200 -0.018 RESID 49 (I): H 8.210 8.210 7.564 0.646 RESID 50 (K): HA 3.649 3.649 3.980 -0.331 RESID 50 (K): CA 56.053 56.053 58.247 -2.194 RESID 50 (K): CB 28.625 28.625 31.526 -2.901 RESID 50 (K): H 7.042 7.042 8.087 -1.045 RESID 51 (L): HA 4.015 4.015 4.454 -0.439 RESID 51 (L): CA 54.387 54.387 54.985 -0.598 RESID 51 (L): CB 43.192 43.192 42.053 1.139 RESID 51 (L): H 6.940 6.940 7.326 -0.386 RESID 52 (G): CA 44.130 44.130 44.662 -0.532 RESID 52 (G): H 7.478 7.478 7.482 -0.004 RESID 53 (E): HA 4.282 4.282 4.270 0.012 RESID 53 (E): CA 53.077 53.077 54.498 -1.421 RESID 53 (E): CB 26.912 26.912 27.749 -0.837 RESID 53 (E): H 7.574 7.574 7.984 -0.410 RESID 54 (Y): HA 3.784 3.784 4.082 -0.298 RESID 54 (Y): CA 60.966 60.966 61.420 -0.454 RESID 54 (Y): CB 37.351 37.351 37.834 -0.483 RESID 54 (Y): H 6.775 6.775 8.054 -1.279 RESID 55 (T): HA 3.736 3.736 3.956 -0.220 RESID 55 (T): CA 66.526 66.526 65.960 0.566 RESID 55 (T): CB 67.280 67.280 68.425 -1.145 RESID 55 (T): H 8.439 8.439 8.460 -0.021 RESID 56 (Q): HA 3.994 3.994 4.303 -0.309 RESID 56 (Q): CA 58.469 58.469 57.872 0.597 RESID 56 (Q): CB 28.614 28.614 28.206 0.408 RESID 56 (Q): H 8.211 8.211 7.785 0.426 RESID 57 (A): HA 3.676 3.676 4.132 -0.456 RESID 57 (A): CA 54.841 54.841 55.112 -0.271 RESID 57 (A): CB 18.034 18.034 18.482 -0.448 RESID 57 (A): H 8.172 8.172 7.559 0.613 RESID 58 (I): HA 3.193 3.193 3.676 -0.483 RESID 58 (I): CA 66.031 66.031 65.100 0.931 RESID 58 (I): CB 38.064 38.064 37.760 0.304 RESID 58 (I): H 8.283 8.283 7.957 0.326 RESID 59 (Q): HA 3.726 3.726 4.154 -0.428 RESID 59 (Q): CA 58.242 58.242 58.440 -0.198 RESID 59 (Q): CB 27.488 27.488 28.349 -0.861 RESID 59 (Q): H 7.157 7.157 8.040 -0.883 RESID 60 (M): HA 4.466 4.466 4.567 -0.101 RESID 60 (M): CA 56.520 56.520 57.271 -0.751 RESID 60 (M): CB 34.633 34.633 32.982 1.651 RESID 60 (M): H 8.088 8.088 7.477 0.611 RESID 61 (C): HA 3.921 3.921 3.952 -0.031 RESID 61 (C): CA 63.386 63.386 63.938 -0.552 RESID 61 (C): CB 27.292 27.292 27.558 -0.266 RESID 61 (C): H 8.384 8.384 8.365 0.019 RESID 62 (Q): HA 3.717 3.717 4.014 -0.297 RESID 62 (Q): CA 58.400 58.400 58.509 -0.109 RESID 62 (Q): CB 27.400 27.400 28.447 -1.047 RESID 62 (Q): H 8.274 8.274 7.951 0.323 RESID 63 (Q): HA 3.517 3.517 4.150 -0.633 RESID 63 (Q): CA 58.183 58.183 57.243 0.940 RESID 63 (Q): CB 27.937 27.937 28.708 -0.771 RESID 63 (Q): H 7.749 7.749 7.758 -0.009 RESID 64 (G): CA 47.401 47.401 46.175 1.226 RESID 64 (G): H 8.029 8.029 7.539 0.490 RESID 65 (L): HA 3.910 3.910 4.174 -0.264 RESID 65 (L): CA 56.300 56.300 55.417 0.883 RESID 65 (L): CB 41.395 41.395 41.151 0.244 RESID 65 (L): H 7.908 7.908 7.388 0.520 RESID 66 (R): HA 3.649 3.649 4.056 -0.407 RESID 66 (R): CA 57.624 57.624 55.950 1.673 RESID 66 (R): CB 28.748 28.748 30.387 -1.639 RESID 66 (R): H 6.974 6.974 6.983 -0.009 RESID 67 (Y): HA 4.709 4.709 4.666 0.043 RESID 67 (Y): CB 38.621 38.621 39.973 -1.352 RESID 67 (Y): H 7.069 7.069 7.547 -0.478 RESID 68 (T): HA 4.370 4.370 4.590 -0.220 RESID 68 (T): CA 59.524 59.524 61.059 -1.535 RESID 68 (T): CB 69.067 69.067 68.772 0.295 RESID 68 (T): H 7.041 7.041 7.762 -0.721 RESID 69 (S): HA 4.317 4.317 4.421 -0.104 RESID 69 (S): CA 58.836 58.836 59.245 -0.409 RESID 69 (S): CB 63.332 63.332 62.182 1.150 RESID 70 (T): HA 4.321 4.321 4.507 -0.186 RESID 70 (T): CA 60.639 60.639 60.520 0.119 RESID 70 (T): CB 69.491 69.491 71.529 -2.038 RESID 70 (T): H 7.816 7.816 7.358 0.458 RESID 71 (A): HA 3.999 3.999 4.207 -0.208 RESID 71 (A): CA 53.708 53.708 53.988 -0.280 RESID 71 (A): CB 18.000 18.000 18.593 -0.593 RESID 71 (A): H 8.433 8.433 8.732 -0.299 RESID 72 (E): HA 3.968 3.968 4.044 -0.076 RESID 72 (E): CA 57.354 57.354 57.410 -0.056 RESID 72 (E): CB 28.943 28.943 29.004 -0.061 RESID 72 (E): H 8.197 8.197 7.725 0.472 RESID 73 (H): HA 4.850 4.850 4.885 -0.035 RESID 73 (H): CA 55.123 55.123 54.519 0.604 RESID 73 (H): CB 30.987 30.987 30.113 0.873 RESID 73 (H): H 7.525 7.525 7.516 0.009 RESID 74 (V): HA 3.510 3.510 3.719 -0.209 RESID 74 (V): CA 66.156 66.156 65.361 0.795 RESID 74 (V): CB 31.186 31.186 32.097 -0.911 RESID 74 (V): H 7.204 7.204 7.453 -0.249 RESID 75 (A): HA 4.101 4.101 4.206 -0.105 RESID 75 (A): CA 54.500 54.500 54.024 0.476 RESID 75 (A): CB 17.282 17.282 18.796 -1.514 RESID 75 (A): H 8.494 8.494 8.092 0.402 RESID 76 (I): HA 3.864 3.864 3.770 0.094 RESID 76 (I): CA 62.100 62.100 63.893 -1.793 RESID 76 (I): CB 37.072 37.072 37.532 -0.460 RESID 76 (I): H 7.972 7.972 7.836 0.136 RESID 77 (R): HA 3.734 3.734 4.037 -0.303 RESID 77 (R): CA 59.732 59.732 59.017 0.715 RESID 77 (R): CB 29.800 29.800 30.147 -0.347 RESID 77 (R): H 8.540 8.540 8.590 -0.050 RESID 78 (S): HA 4.096 4.096 4.626 -0.530 RESID 78 (S): CA 61.213 61.213 58.876 2.337 RESID 78 (S): CB 62.023 62.023 63.884 -1.861 RESID 78 (S): H 7.689 7.689 7.936 -0.247 RESID 79 (K): HA 3.998 3.998 4.229 -0.231 RESID 79 (K): CA 58.682 58.682 57.976 0.706 RESID 79 (K): CB 31.678 31.678 31.755 -0.077 RESID 79 (K): H 7.328 7.328 7.641 -0.313 RESID 80 (L): HA 3.699 3.699 4.239 -0.540 RESID 80 (L): CA 58.230 58.230 57.153 1.077 RESID 80 (L): CB 42.289 42.289 40.812 1.478 RESID 80 (L): H 8.470 8.470 7.638 0.832 RESID 81 (Q): HA 3.699 3.699 4.026 -0.327 RESID 81 (Q): CA 58.309 58.309 58.760 -0.451 RESID 81 (Q): CB 27.518 27.518 28.140 -0.622 RESID 81 (Q): H 8.381 8.381 8.023 0.358 RESID 82 (Y): HA 4.130 4.130 4.253 -0.123 RESID 82 (Y): CA 60.304 60.304 61.420 -1.116 RESID 82 (Y): CB 37.712 37.712 38.484 -0.772 RESID 82 (Y): H 7.824 7.824 8.387 -0.563 RESID 83 (R): HA 3.709 3.709 4.063 -0.354 RESID 83 (R): CA 59.682 59.682 56.112 3.570 RESID 83 (R): CB 29.429 29.429 29.990 -0.561 RESID 83 (R): H 8.180 8.180 7.885 0.295 RESID 84 (L): HA 3.715 3.715 4.060 -0.345 RESID 84 (L): CA 58.135 58.135 58.001 0.134 RESID 84 (L): CB 41.274 41.274 41.962 -0.688 RESID 84 (L): H 8.215 8.215 8.067 0.148 RESID 85 (E): HA 3.720 3.720 4.125 -0.405 RESID 85 (E): CA 58.286 58.286 58.083 0.203 RESID 85 (E): CB 28.528 28.528 29.660 -1.132 RESID 85 (E): H 7.620 7.620 8.273 -0.653 RESID 86 (L): HA 3.663 3.663 4.410 -0.747 RESID 86 (L): CA 57.238 57.238 54.599 2.639 RESID 86 (L): CB 41.900 41.900 43.616 -1.716 RESID 86 (L): H 8.034 8.034 7.200 0.834 RESID 87 (A): HA 3.694 3.694 3.908 -0.214 RESID 87 (A): CA 54.700 54.700 55.038 -0.338 RESID 87 (A): CB 18.314 18.314 18.615 -0.301 RESID 87 (A): H 8.166 8.166 8.328 -0.162 RESID 88 (Q): HA 3.731 3.731 4.105 -0.374 RESID 88 (Q): CA 58.273 58.273 56.550 1.723 RESID 88 (Q): CB 28.090 28.090 28.618 -0.528 RESID 88 (Q): H 8.568 8.568 7.676 0.892 RESID 89 (G): CA 45.466 45.466 45.026 0.440 RESID 89 (G): H 7.812 7.812 7.346 0.466 RESID 90 (A): HA 3.703 3.703 4.587 -0.884 RESID 90 (A): CA 52.478 52.478 51.678 0.800 RESID 90 (A): CB 16.691 16.691 20.439 -3.748 RESID 90 (A): H 7.135 7.135 7.389 -0.254 RESID 91 (V): HA 3.766 3.766 4.019 -0.253 RESID 91 (V): CA 62.858 62.858 63.760 -0.902 RESID 91 (V): CB 31.648 31.648 31.837 -0.189 RESID 91 (V): H 7.126 7.126 7.788 -0.662 RESID 92 (G): CA 44.736 44.736 44.081 0.655 RESID 92 (G): H 7.880 7.880 8.043 -0.163 RESID 93 (S): HA 4.279 4.279 4.326 -0.047 RESID 93 (S): CA 57.702 57.702 59.036 -1.334 RESID 93 (S): CB 63.305 63.305 63.776 -0.471 RESID 93 (S): H 7.912 7.912 7.725 0.187 RESID 94 (V): HA 3.956 3.956 4.370 -0.414 RESID 94 (V): CA 61.657 61.657 61.753 -0.096 RESID 94 (V): CB 31.967 31.967 32.016 -0.049 RESID 94 (V): H 7.912 7.912 8.246 -0.334 RESID 95 (Q): HA 4.144 4.144 4.220 -0.076 RESID 95 (Q): CA 54.802 54.802 57.480 -2.678 RESID 95 (Q): CB 28.880 28.880 28.846 0.034 RESID 95 (Q): H 8.227 8.227 8.349 -0.122 RESID 96 (I): HA 4.113 4.113 4.656 -0.543 RESID 96 (I): CA 57.053 57.053 57.651 -0.598 RESID 96 (I): CB 40.083 40.083 39.544 0.539 RESID 96 (I): H 7.718 7.718 7.354 0.364 RESID 97 (P): HA 4.219 4.219 4.435 -0.216 RESID 97 (P): CA 62.447 62.447 63.464 -1.017 RESID 97 (P): CB 31.535 31.535 32.251 -0.716 RESID 98 (V): HA 3.870 3.870 4.475 -0.605 RESID 98 (V): CA 61.853 61.853 62.944 -1.091 RESID 98 (V): CB 32.192 32.192 32.227 -0.035 RESID 98 (V): H 8.101 8.101 8.045 0.056 RESID 99 (V): HA 3.849 3.849 4.396 -0.547 RESID 99 (V): CA 61.812 61.812 61.934 -0.122 RESID 99 (V): CB 32.000 32.000 32.305 -0.305 RESID 99 (V): H 8.060 8.060 7.775 0.285 RESID 100 (E): HA 4.136 4.136 4.344 -0.208 RESID 100 (E): CA 55.528 55.528 55.784 -0.256 RESID 100 (E): CB 29.797 29.797 30.250 -0.453 RESID 100 (E): H 8.361 8.361 7.889 0.472 RESID 101 (V): HA 3.872 3.872 3.988 -0.116 RESID 101 (V): CA 61.631 61.631 64.003 -2.372 RESID 101 (V): CB 32.400 32.400 31.837 0.563 RESID 101 (V): H 8.056 8.056 8.392 -0.336 RESID 102 (D): HA 4.355 4.355 4.777 -0.422 RESID 102 (D): CA 53.748 53.748 53.529 0.219 RESID 102 (D): CB 40.455 40.455 42.527 -2.072 RESID 102 (D): H 8.182 8.182 7.908 0.274 RESID 103 (E): HA 4.037 4.037 4.636 -0.599 RESID 103 (E): CA 55.437 55.437 55.409 0.028 RESID 103 (E): CB 29.852 29.852 31.128 -1.276 RESID 103 (E): H 8.059 8.059 8.271 -0.212 RESID 104 (L): HA 4.294 4.294 4.432 -0.138 RESID 104 (L): CA 52.196 52.196 54.151 -1.956 RESID 104 (L): CB 40.990 40.990 40.707 0.283 RESID 104 (L): H 8.093 8.093 8.194 -0.101 RESID 105 (P): HA 4.174 4.174 4.410 -0.236 RESID 105 (P): CA 62.294 62.294 63.027 -0.733 RESID 105 (P): CB 31.442 31.442 32.184 -0.742 RESID 106 (E): HA 3.959 3.959 4.208 -0.249 RESID 106 (E): CA 56.725 56.725 56.927 -0.202 RESID 106 (E): CB 29.294 29.294 28.561 0.733 RESID 106 (E): H 8.400 8.400 8.604 -0.204 RESID 107 (G): CA 44.648 44.648 45.220 -0.572 RESID 108 (Y): HA 4.193 4.193 4.599 -0.406 RESID 108 (Y): CA 57.802 57.802 56.745 1.057 RESID 108 (Y): CB 38.204 38.204 39.393 -1.189 RESID 108 (Y): H 7.696 7.696 8.080 -0.384 RESID 109 (D): HA 4.312 4.312 4.572 -0.260 RESID 109 (D): CA 53.112 53.112 53.534 -0.422 RESID 109 (D): CB 40.552 40.552 40.897 -0.345 RESID 109 (D): H 8.168 8.168 8.525 -0.357 RESID 110 (R): HA 4.015 4.015 4.461 -0.446 RESID 110 (R): CA 56.033 56.033 55.721 0.312 RESID 110 (R): CB 29.558 29.558 31.242 -1.684 RESID 110 (R): H 8.164 8.164 7.659 0.505 N HA C CA CB H RESID 5 (E): ----- -0.698 ----- 1.601 -1.468 -0.116 RESID 6 (K): ----- -0.588 ----- 1.009 -2.226 0.179 RESID 7 (Q): ----- -0.359 ----- -0.396 -1.406 0.150 RESID 8 (K): ----- -0.975 ----- 1.691 -1.218 0.401 RESID 9 (E): ----- -0.725 ----- 1.834 -2.252 0.448 RESID 10 (Q): ----- -0.309 ----- 0.170 -1.060 -0.128 RESID 11 (G): ----- ----- ----- 2.864 ----- 0.051 RESID 12 (N): ----- -0.529 ----- -0.501 -2.308 0.663 RESID 13 (S): ----- -0.300 ----- 0.841 -1.336 -0.025 RESID 14 (L): ----- -0.306 ----- 0.464 -1.460 0.452 RESID 15 (F): ----- -0.998 ----- 1.943 0.183 0.653 RESID 16 (K): ----- -0.366 ----- 2.383 -0.866 0.512 RESID 17 (Q): ----- -0.200 ----- -1.258 0.694 -0.341 RESID 18 (G): ----- ----- ----- -1.279 ----- -0.482 RESID 19 (L): ----- -0.417 ----- -1.315 -3.006 0.227 RESID 20 (Y): ----- -0.335 ----- 0.598 -0.416 -1.114 RESID 21 (R): ----- -0.350 ----- 0.099 -1.349 0.364 RESID 22 (E): ----- -0.460 ----- 1.615 -1.944 0.966 RESID 23 (A): ----- -0.541 ----- 1.267 -2.455 0.604 RESID 24 (V): ----- -0.596 ----- 1.642 -1.520 0.339 RESID 25 (H): ----- -0.120 ----- 0.435 0.295 -1.121 RESID 26 (C): ----- -0.595 ----- 3.701 -3.213 -0.073 RESID 27 (Y): ----- -0.254 ----- 0.413 -2.829 0.690 RESID 28 (D): ----- -0.018 ----- 0.639 -0.945 1.425 RESID 29 (Q): ----- -0.255 ----- -0.762 -0.226 -1.299 RESID 30 (L): ----- -0.224 ----- 0.758 -1.450 -0.038 RESID 31 (I): ----- -0.561 ----- 0.230 0.409 -0.262 RESID 32 (T): ----- -0.736 ----- 1.160 -0.831 0.119 RESID 33 (A): ----- -0.404 ----- 0.757 -0.795 -0.191 RESID 34 (Q): ----- 0.092 ----- ----- 1.305 -0.266 RESID 35 (P): ----- 0.410 ----- -0.218 -0.388 ----- RESID 36 (Q): ----- -0.484 ----- -3.001 -0.743 -0.271 RESID 37 (N): ----- -0.189 ----- -2.207 -2.126 0.566 RESID 38 (P): ----- -0.264 ----- -0.905 -0.139 ----- RESID 39 (V): ----- -0.450 ----- 1.668 0.261 -0.136 RESID 40 (G): ----- ----- ----- 1.384 ----- -0.662 RESID 41 (Y): ----- -0.960 ----- 3.043 -2.051 -1.694 RESID 42 (S): ----- -0.521 ----- -0.264 0.296 -0.682 RESID 43 (N): ----- -0.771 ----- 0.919 -4.441 0.113 RESID 44 (K): ----- -0.634 ----- 1.174 0.329 -0.112 RESID 45 (A): ----- -0.548 ----- 1.600 0.142 0.211 RESID 46 (M): ----- -0.651 ----- 2.293 -1.978 -0.086 RESID 47 (A): ----- -0.515 ----- 2.265 -2.218 -0.036 RESID 48 (L): ----- -0.438 ----- 0.299 -2.296 0.193 RESID 49 (I): ----- -0.356 ----- 1.287 -0.018 0.646 RESID 50 (K): ----- -0.331 ----- -2.194 -2.901 -1.045 RESID 51 (L): ----- -0.439 ----- -0.598 1.139 -0.386 RESID 52 (G): ----- ----- ----- -0.532 ----- -0.004 RESID 53 (E): ----- 0.012 ----- -1.421 -0.837 -0.410 RESID 54 (Y): ----- -0.298 ----- -0.454 -0.483 -1.279 RESID 55 (T): ----- -0.220 ----- 0.566 -1.145 -0.021 RESID 56 (Q): ----- -0.309 ----- 0.597 0.408 0.426 RESID 57 (A): ----- -0.456 ----- -0.271 -0.448 0.613 RESID 58 (I): ----- -0.483 ----- 0.931 0.304 0.326 RESID 59 (Q): ----- -0.428 ----- -0.198 -0.861 -0.883 RESID 60 (M): ----- -0.101 ----- -0.751 1.651 0.611 RESID 61 (C): ----- -0.031 ----- -0.552 -0.266 0.019 RESID 62 (Q): ----- -0.297 ----- -0.109 -1.047 0.323 RESID 63 (Q): ----- -0.633 ----- 0.940 -0.771 -0.009 RESID 64 (G): ----- ----- ----- 1.226 ----- 0.490 RESID 65 (L): ----- -0.264 ----- 0.883 0.244 0.520 RESID 66 (R): ----- -0.407 ----- 1.673 -1.639 -0.009 RESID 67 (Y): ----- 0.043 ----- ----- -1.352 -0.478 RESID 68 (T): ----- -0.220 ----- -1.535 0.295 -0.721 RESID 69 (S): ----- -0.104 ----- -0.409 1.150 ----- RESID 70 (T): ----- -0.186 ----- 0.119 -2.038 0.458 RESID 71 (A): ----- -0.208 ----- -0.280 -0.593 -0.299 RESID 72 (E): ----- -0.076 ----- -0.056 -0.061 0.472 RESID 73 (H): ----- -0.035 ----- 0.604 0.873 0.009 RESID 74 (V): ----- -0.209 ----- 0.795 -0.911 -0.249 RESID 75 (A): ----- -0.105 ----- 0.476 -1.514 0.402 RESID 76 (I): ----- 0.094 ----- -1.793 -0.460 0.136 RESID 77 (R): ----- -0.303 ----- 0.715 -0.347 -0.050 RESID 78 (S): ----- -0.530 ----- 2.337 -1.861 -0.247 RESID 79 (K): ----- -0.231 ----- 0.706 -0.077 -0.313 RESID 80 (L): ----- -0.540 ----- 1.077 1.478 0.832 RESID 81 (Q): ----- -0.327 ----- -0.451 -0.622 0.358 RESID 82 (Y): ----- -0.123 ----- -1.116 -0.772 -0.563 RESID 83 (R): ----- -0.354 ----- 3.570 -0.561 0.295 RESID 84 (L): ----- -0.345 ----- 0.134 -0.688 0.148 RESID 85 (E): ----- -0.405 ----- 0.203 -1.132 -0.653 RESID 86 (L): ----- -0.747 ----- 2.639 -1.716 0.834 RESID 87 (A): ----- -0.214 ----- -0.338 -0.301 -0.162 RESID 88 (Q): ----- -0.374 ----- 1.723 -0.528 0.892 RESID 89 (G): ----- ----- ----- 0.440 ----- 0.466 RESID 90 (A): ----- -0.884 ----- 0.800 -3.748 -0.254 RESID 91 (V): ----- -0.253 ----- -0.902 -0.189 -0.662 RESID 92 (G): ----- ----- ----- 0.655 ----- -0.163 RESID 93 (S): ----- -0.047 ----- -1.334 -0.471 0.187 RESID 94 (V): ----- -0.414 ----- -0.096 -0.049 -0.334 RESID 95 (Q): ----- -0.076 ----- -2.678 0.034 -0.122 RESID 96 (I): ----- -0.543 ----- -0.598 0.539 0.364 RESID 97 (P): ----- -0.216 ----- -1.017 -0.716 ----- RESID 98 (V): ----- -0.605 ----- -1.091 -0.035 0.056 RESID 99 (V): ----- -0.547 ----- -0.122 -0.305 0.285 RESID 100 (E): ----- -0.208 ----- -0.256 -0.453 0.472 RESID 101 (V): ----- -0.116 ----- -2.372 0.563 -0.336 RESID 102 (D): ----- -0.422 ----- 0.219 -2.072 0.274 RESID 103 (E): ----- -0.599 ----- 0.028 -1.276 -0.212 RESID 104 (L): ----- -0.138 ----- -1.956 0.283 -0.101 RESID 105 (P): ----- -0.236 ----- -0.733 -0.742 ----- RESID 106 (E): ----- -0.249 ----- -0.202 0.733 -0.204 RESID 107 (G): ----- ----- ----- -0.572 ----- ----- RESID 108 (Y): ----- -0.406 ----- 1.057 -1.189 -0.384 RESID 109 (D): ----- -0.260 ----- -0.422 -0.345 -0.357 RESID 110 (R): ----- -0.446 ----- 0.312 -1.684 0.505 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 115 Average Difference: 0.376 +/- 0.269 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: 1.328 ppm Count: 105 Average Difference: -0.289 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 99 Average Difference: 0.793 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 101 Average Difference: -0.011 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.644 -0.847 RESID 4 (F): CA 61.056 61.056 58.998 2.058 RESID 4 (F): CB 39.377 39.377 40.353 -0.976 RESID 4 (F): H 8.185 8.185 8.526 -0.341 RESID 5 (E): HA 3.762 3.762 4.264 -0.502 RESID 5 (E): CA 58.630 58.630 58.951 -0.321 RESID 5 (E): CB 28.448 28.448 29.361 -0.913 RESID 5 (E): H 7.851 7.851 8.987 -1.136 RESID 6 (K): HA 3.870 3.870 4.069 -0.199 RESID 6 (K): CA 58.668 58.668 59.236 -0.568 RESID 6 (K): CB 31.571 31.571 32.131 -0.560 RESID 6 (K): H 7.857 7.857 8.312 -0.455 RESID 7 (Q): HA 3.859 3.859 4.224 -0.365 RESID 7 (Q): CA 57.900 57.900 57.797 0.103 RESID 7 (Q): CB 27.345 27.345 29.010 -1.665 RESID 7 (Q): H 8.147 8.147 7.964 0.183 RESID 8 (K): HA 3.451 3.451 4.556 -1.105 RESID 8 (K): CA 59.742 59.742 59.339 0.403 RESID 8 (K): CB 31.094 31.094 32.560 -1.466 RESID 8 (K): H 8.088 8.088 7.413 0.675 RESID 9 (E): HA 3.885 3.885 4.298 -0.413 RESID 9 (E): CA 58.412 58.412 57.740 0.672 RESID 9 (E): CB 28.592 28.592 29.314 -0.722 RESID 9 (E): H 8.082 8.082 8.020 0.062 RESID 10 (Q): HA 3.936 3.936 4.527 -0.591 RESID 10 (Q): CA 58.261 58.261 56.035 2.226 RESID 10 (Q): CB 27.478 27.478 30.288 -2.811 RESID 10 (Q): H 8.115 8.115 7.533 0.582 RESID 11 (G): CA 47.285 47.285 45.077 2.208 RESID 11 (G): H 8.306 8.306 8.340 -0.034 RESID 12 (N): HA 4.344 4.344 4.754 -0.410 RESID 12 (N): CA 54.928 54.928 55.638 -0.710 RESID 12 (N): CB 36.428 36.428 37.649 -1.221 RESID 12 (N): H 8.516 8.516 8.181 0.335 RESID 13 (S): HA 4.071 4.071 4.445 -0.374 RESID 13 (S): CA 61.067 61.067 59.322 1.745 RESID 13 (S): CB 62.038 62.038 63.338 -1.300 RESID 13 (S): H 8.292 8.292 8.074 0.218 RESID 14 (L): HA 3.789 3.789 4.092 -0.303 RESID 14 (L): CA 57.578 57.578 57.283 0.295 RESID 14 (L): CB 40.268 40.268 41.525 -1.257 RESID 14 (L): H 7.906 7.906 7.762 0.144 RESID 15 (F): HA 3.452 3.452 4.381 -0.929 RESID 15 (F): CA 61.929 61.929 60.411 1.518 RESID 15 (F): CB 39.374 39.374 39.389 -0.015 RESID 15 (F): H 8.761 8.761 8.116 0.645 RESID 16 (K): HA 3.830 3.830 4.179 -0.349 RESID 16 (K): CA 58.832 58.832 56.463 2.369 RESID 16 (K): CB 31.824 31.824 32.611 -0.787 RESID 16 (K): H 8.283 8.283 7.774 0.509 RESID 17 (Q): HA 4.016 4.016 4.190 -0.174 RESID 17 (Q): CA 55.409 55.409 56.645 -1.236 RESID 17 (Q): CB 29.972 29.972 29.099 0.873 RESID 17 (Q): H 7.205 7.205 7.543 -0.338 RESID 18 (G): CA 43.590 43.590 44.952 -1.362 RESID 18 (G): H 7.432 7.432 8.010 -0.578 RESID 19 (L): HA 4.140 4.140 4.555 -0.415 RESID 19 (L): CA 51.818 51.818 53.020 -1.202 RESID 19 (L): CB 38.032 38.032 40.897 -2.865 RESID 19 (L): H 7.400 7.400 7.189 0.211 RESID 20 (Y): HA 3.874 3.874 4.200 -0.326 RESID 20 (Y): CA 60.991 60.991 60.700 0.291 RESID 20 (Y): CB 37.343 37.343 37.590 -0.247 RESID 20 (Y): H 6.471 6.471 7.627 -1.156 RESID 21 (R): HA 3.649 3.649 4.047 -0.398 RESID 21 (R): CA 58.639 58.639 58.551 0.088 RESID 21 (R): CB 27.920 27.920 29.386 -1.466 RESID 21 (R): H 8.824 8.824 8.421 0.403 RESID 22 (E): HA 3.723 3.723 4.178 -0.455 RESID 22 (E): CA 59.653 59.653 58.565 1.089 RESID 22 (E): CB 27.626 27.626 29.294 -1.668 RESID 22 (E): H 9.162 9.162 8.287 0.875 RESID 23 (A): HA 3.502 3.502 3.939 -0.437 RESID 23 (A): CA 55.223 55.223 54.360 0.863 RESID 23 (A): CB 16.661 16.661 18.324 -1.663 RESID 23 (A): H 8.175 8.175 7.740 0.435 RESID 24 (V): HA 3.131 3.131 3.715 -0.584 RESID 24 (V): CA 67.992 67.992 66.378 1.614 RESID 24 (V): CB 30.527 30.527 31.902 -1.375 RESID 24 (V): H 8.104 8.104 7.695 0.409 RESID 25 (H): HA 4.250 4.250 4.422 -0.172 RESID 25 (H): CA 59.103 59.103 58.386 0.717 RESID 25 (H): CB 29.241 29.241 28.991 0.250 RESID 25 (H): H 7.151 7.151 8.196 -1.045 RESID 26 (C): HA 3.869 3.869 4.447 -0.578 RESID 26 (C): CA 62.417 62.417 58.836 3.581 RESID 26 (C): CB 25.995 25.995 29.255 -3.260 RESID 26 (C): H 7.127 7.127 7.178 -0.051 RESID 27 (Y): HA 4.278 4.278 4.538 -0.260 RESID 27 (Y): CA 57.449 57.449 56.780 0.669 RESID 27 (Y): CB 35.722 35.722 38.791 -3.069 RESID 27 (Y): H 8.349 8.349 7.552 0.797 RESID 28 (D): HA 4.281 4.281 4.284 -0.003 RESID 28 (D): CA 57.195 57.195 56.689 0.506 RESID 28 (D): CB 39.993 39.993 40.741 -0.748 RESID 28 (D): H 9.039 9.039 7.621 1.418 RESID 29 (Q): HA 3.828 3.828 4.072 -0.244 RESID 29 (Q): CA 57.354 57.354 57.986 -0.632 RESID 29 (Q): CB 27.411 27.411 27.327 0.084 RESID 29 (Q): H 7.158 7.158 8.557 -1.399 RESID 30 (L): HA 3.793 3.793 3.986 -0.193 RESID 30 (L): CA 56.887 56.887 56.062 0.825 RESID 30 (L): CB 39.013 39.013 41.743 -2.730 RESID 30 (L): H 7.275 7.275 6.962 0.313 RESID 31 (I): HA 3.123 3.123 3.796 -0.673 RESID 31 (I): CA 64.236 64.236 63.594 0.642 RESID 31 (I): CB 37.988 37.988 37.703 0.285 RESID 31 (I): H 7.116 7.116 7.291 -0.175 RESID 32 (T): HA 3.595 3.595 4.356 -0.761 RESID 32 (T): CA 65.195 65.195 63.711 1.484 RESID 32 (T): CB 68.221 68.221 68.988 -0.767 RESID 32 (T): H 7.612 7.612 7.708 -0.096 RESID 33 (A): HA 4.014 4.014 4.551 -0.537 RESID 33 (A): CA 54.048 54.048 53.177 0.871 RESID 33 (A): CB 19.326 19.326 20.477 -1.151 RESID 33 (A): H 7.474 7.474 7.200 0.274 RESID 34 (Q): HA 4.608 4.608 4.711 -0.103 RESID 34 (Q): CB 29.500 29.500 29.018 0.482 RESID 34 (Q): H 7.800 7.800 8.299 -0.499 RESID 35 (P): HA 4.579 4.579 4.292 0.287 RESID 35 (P): CA 63.794 63.794 64.141 -0.347 RESID 35 (P): CB 31.466 31.466 31.882 -0.416 RESID 36 (Q): HA 3.074 3.074 3.482 -0.408 RESID 36 (Q): CA 53.509 53.509 55.904 -2.395 RESID 36 (Q): CB 26.480 26.480 27.206 -0.726 RESID 36 (Q): H 8.157 8.157 8.511 -0.354 RESID 37 (N): HA 4.894 4.894 4.955 -0.061 RESID 37 (N): CA 48.566 48.566 50.524 -1.958 RESID 37 (N): CB 39.206 39.206 41.509 -2.303 RESID 37 (N): H 7.607 7.607 7.069 0.538 RESID 38 (P): HA 4.365 4.365 4.713 -0.348 RESID 38 (P): CA 63.962 63.962 64.746 -0.784 RESID 38 (P): CB 32.142 32.142 32.090 0.052 RESID 39 (V): HA 3.408 3.408 3.787 -0.379 RESID 39 (V): CA 65.809 65.809 66.282 -0.473 RESID 39 (V): CB 31.405 31.405 31.185 0.220 RESID 39 (V): H 8.046 8.046 7.952 0.094 RESID 40 (G): CA 48.097 48.097 46.626 1.471 RESID 40 (G): H 7.179 7.179 8.190 -1.011 RESID 41 (Y): HA 3.681 3.681 4.814 -1.133 RESID 41 (Y): CA 60.760 60.760 55.915 4.845 RESID 41 (Y): CB 37.261 37.261 37.871 -0.610 RESID 41 (Y): H 6.239 6.239 7.703 -1.464 RESID 42 (S): HA 3.677 3.677 4.596 -0.919 RESID 42 (S): CA 60.490 60.490 57.909 2.581 RESID 42 (S): CB 63.130 63.130 63.555 -0.425 RESID 42 (S): H 7.655 7.655 7.964 -0.309 RESID 43 (N): HA 3.737 3.737 4.459 -0.722 RESID 43 (N): CA 54.810 54.810 53.815 0.995 RESID 43 (N): CB 33.790 33.790 38.869 -5.079 RESID 43 (N): H 7.880 7.880 7.807 0.073 RESID 44 (K): HA 3.680 3.680 4.248 -0.568 RESID 44 (K): CA 60.631 60.631 59.558 1.073 RESID 44 (K): CB 32.881 32.881 32.664 0.217 RESID 44 (K): H 7.899 7.899 7.858 0.041 RESID 45 (A): HA 3.671 3.671 4.181 -0.510 RESID 45 (A): CA 55.492 55.492 53.744 1.748 RESID 45 (A): CB 18.800 18.800 18.303 0.497 RESID 45 (A): H 8.355 8.355 8.546 -0.191 RESID 46 (M): HA 3.982 3.982 4.551 -0.569 RESID 46 (M): CA 57.400 57.400 55.315 2.085 RESID 46 (M): CB 32.464 32.464 34.080 -1.616 RESID 46 (M): H 7.288 7.288 7.229 0.059 RESID 47 (A): HA 4.009 4.009 4.529 -0.520 RESID 47 (A): CA 55.099 55.099 52.839 2.260 RESID 47 (A): CB 18.343 18.343 20.679 -2.336 RESID 47 (A): H 7.511 7.511 7.526 -0.015 RESID 48 (L): HA 3.731 3.731 4.098 -0.367 RESID 48 (L): CA 57.358 57.358 57.180 0.178 RESID 48 (L): CB 40.440 40.440 42.771 -2.331 RESID 48 (L): H 8.337 8.337 7.816 0.521 RESID 49 (I): HA 3.084 3.084 3.029 0.055 RESID 49 (I): CA 65.816 65.816 63.822 1.994 RESID 49 (I): CB 37.182 37.182 37.348 -0.166 RESID 49 (I): H 8.210 8.210 7.847 0.363 RESID 50 (K): HA 3.649 3.649 3.942 -0.293 RESID 50 (K): CA 56.053 56.053 57.691 -1.638 RESID 50 (K): CB 28.625 28.625 31.560 -2.935 RESID 50 (K): H 7.042 7.042 7.836 -0.794 RESID 51 (L): HA 4.015 4.015 4.575 -0.560 RESID 51 (L): CA 54.387 54.387 54.767 -0.380 RESID 51 (L): CB 43.192 43.192 43.628 -0.436 RESID 51 (L): H 6.940 6.940 7.158 -0.218 RESID 52 (G): CA 44.130 44.130 45.042 -0.912 RESID 52 (G): H 7.478 7.478 7.176 0.302 RESID 53 (E): HA 4.282 4.282 4.387 -0.105 RESID 53 (E): CA 53.077 53.077 54.552 -1.475 RESID 53 (E): CB 26.912 26.912 27.588 -0.676 RESID 53 (E): H 7.574 7.574 7.981 -0.407 RESID 54 (Y): HA 3.784 3.784 4.093 -0.309 RESID 54 (Y): CA 60.966 60.966 62.069 -1.103 RESID 54 (Y): CB 37.351 37.351 37.907 -0.556 RESID 54 (Y): H 6.775 6.775 8.107 -1.332 RESID 55 (T): HA 3.736 3.736 3.960 -0.224 RESID 55 (T): CA 66.526 66.526 65.995 0.531 RESID 55 (T): CB 67.280 67.280 68.323 -1.043 RESID 55 (T): H 8.439 8.439 8.570 -0.131 RESID 56 (Q): HA 3.994 3.994 4.482 -0.488 RESID 56 (Q): CA 58.469 58.469 57.445 1.024 RESID 56 (Q): CB 28.614 28.614 29.374 -0.760 RESID 56 (Q): H 8.211 8.211 8.168 0.043 RESID 57 (A): HA 3.676 3.676 4.210 -0.534 RESID 57 (A): CA 54.841 54.841 55.090 -0.249 RESID 57 (A): CB 18.034 18.034 18.417 -0.383 RESID 57 (A): H 8.172 8.172 7.602 0.570 RESID 58 (I): HA 3.193 3.193 3.585 -0.392 RESID 58 (I): CA 66.031 66.031 65.718 0.313 RESID 58 (I): CB 38.064 38.064 37.892 0.171 RESID 58 (I): H 8.283 8.283 8.534 -0.251 RESID 59 (Q): HA 3.726 3.726 4.036 -0.310 RESID 59 (Q): CA 58.242 58.242 58.472 -0.230 RESID 59 (Q): CB 27.488 27.488 28.527 -1.039 RESID 59 (Q): H 7.157 7.157 7.963 -0.806 RESID 60 (M): HA 4.466 4.466 4.564 -0.098 RESID 60 (M): CA 56.520 56.520 57.372 -0.852 RESID 60 (M): CB 34.633 34.633 32.470 2.163 RESID 60 (M): H 8.088 8.088 7.650 0.438 RESID 61 (C): HA 3.921 3.921 4.179 -0.258 RESID 61 (C): CA 63.386 63.386 63.406 -0.020 RESID 61 (C): CB 27.292 27.292 27.245 0.047 RESID 61 (C): H 8.384 8.384 8.480 -0.096 RESID 62 (Q): HA 3.717 3.717 4.145 -0.428 RESID 62 (Q): CA 58.400 58.400 57.341 1.059 RESID 62 (Q): CB 27.400 27.400 28.204 -0.804 RESID 62 (Q): H 8.274 8.274 7.794 0.480 RESID 63 (Q): HA 3.517 3.517 4.366 -0.849 RESID 63 (Q): CA 58.183 58.183 55.318 2.865 RESID 63 (Q): CB 27.937 27.937 29.754 -1.817 RESID 63 (Q): H 7.749 7.749 7.390 0.359 RESID 64 (G): CA 47.401 47.401 44.773 2.628 RESID 64 (G): H 8.029 8.029 7.294 0.735 RESID 65 (L): HA 3.910 3.910 3.969 -0.059 RESID 65 (L): CA 56.300 56.300 56.051 0.249 RESID 65 (L): CB 41.395 41.395 41.680 -0.285 RESID 65 (L): H 7.908 7.908 7.585 0.323 RESID 66 (R): HA 3.649 3.649 3.853 -0.203 RESID 66 (R): CA 57.624 57.624 57.114 0.510 RESID 66 (R): CB 28.748 28.748 29.165 -0.417 RESID 66 (R): H 6.974 6.974 7.763 -0.789 RESID 67 (Y): HA 4.709 4.709 4.626 0.083 RESID 67 (Y): CB 38.621 38.621 39.992 -1.371 RESID 67 (Y): H 7.069 7.069 7.699 -0.630 RESID 68 (T): HA 4.370 4.370 4.423 -0.053 RESID 68 (T): CA 59.524 59.524 62.053 -2.529 RESID 68 (T): CB 69.067 69.067 68.859 0.208 RESID 68 (T): H 7.041 7.041 7.560 -0.519 RESID 69 (S): HA 4.317 4.317 4.450 -0.133 RESID 69 (S): CA 58.836 58.836 59.468 -0.631 RESID 69 (S): CB 63.332 63.332 62.643 0.689 RESID 70 (T): HA 4.321 4.321 4.563 -0.242 RESID 70 (T): CA 60.639 60.639 60.123 0.516 RESID 70 (T): CB 69.491 69.491 71.268 -1.777 RESID 70 (T): H 7.816 7.816 7.285 0.531 RESID 71 (A): HA 3.999 3.999 4.226 -0.227 RESID 71 (A): CA 53.708 53.708 54.102 -0.394 RESID 71 (A): CB 18.000 18.000 18.454 -0.454 RESID 71 (A): H 8.433 8.433 8.735 -0.302 RESID 72 (E): HA 3.968 3.968 4.044 -0.076 RESID 72 (E): CA 57.354 57.354 57.688 -0.334 RESID 72 (E): CB 28.943 28.943 29.099 -0.156 RESID 72 (E): H 8.197 8.197 7.785 0.412 RESID 73 (H): HA 4.850 4.850 4.866 -0.016 RESID 73 (H): CA 55.123 55.123 54.476 0.647 RESID 73 (H): CB 30.987 30.987 29.895 1.092 RESID 73 (H): H 7.525 7.525 7.525 0.000 RESID 74 (V): HA 3.510 3.510 3.706 -0.196 RESID 74 (V): CA 66.156 66.156 65.388 0.768 RESID 74 (V): CB 31.186 31.186 32.068 -0.881 RESID 74 (V): H 7.204 7.204 7.432 -0.228 RESID 75 (A): HA 4.101 4.101 4.191 -0.090 RESID 75 (A): CA 54.500 54.500 54.110 0.390 RESID 75 (A): CB 17.282 17.282 18.762 -1.480 RESID 75 (A): H 8.494 8.494 8.093 0.401 RESID 76 (I): HA 3.864 3.864 3.763 0.101 RESID 76 (I): CA 62.100 62.100 64.041 -1.941 RESID 76 (I): CB 37.072 37.072 37.474 -0.402 RESID 76 (I): H 7.972 7.972 7.898 0.074 RESID 77 (R): HA 3.734 3.734 4.071 -0.337 RESID 77 (R): CA 59.732 59.732 58.880 0.851 RESID 77 (R): CB 29.800 29.800 30.364 -0.564 RESID 77 (R): H 8.540 8.540 8.700 -0.160 RESID 78 (S): HA 4.096 4.096 4.584 -0.488 RESID 78 (S): CA 61.213 61.213 59.159 2.054 RESID 78 (S): CB 62.023 62.023 64.520 -2.497 RESID 78 (S): H 7.689 7.689 8.005 -0.316 RESID 79 (K): HA 3.998 3.998 4.331 -0.333 RESID 79 (K): CA 58.682 58.682 58.186 0.496 RESID 79 (K): CB 31.678 31.678 32.218 -0.540 RESID 79 (K): H 7.328 7.328 7.335 -0.007 RESID 80 (L): HA 3.699 3.699 4.313 -0.614 RESID 80 (L): CA 58.230 58.230 56.213 2.017 RESID 80 (L): CB 42.289 42.289 41.499 0.790 RESID 80 (L): H 8.470 8.470 7.713 0.757 RESID 81 (Q): HA 3.699 3.699 4.316 -0.617 RESID 81 (Q): CA 58.309 58.309 57.503 0.806 RESID 81 (Q): CB 27.518 27.518 29.717 -2.199 RESID 81 (Q): H 8.381 8.381 7.707 0.674 RESID 82 (Y): HA 4.130 4.130 4.155 -0.025 RESID 82 (Y): CA 60.304 60.304 61.912 -1.608 RESID 82 (Y): CB 37.712 37.712 38.682 -0.970 RESID 82 (Y): H 7.824 7.824 8.198 -0.374 RESID 83 (R): HA 3.709 3.709 4.059 -0.350 RESID 83 (R): CA 59.682 59.682 57.783 1.899 RESID 83 (R): CB 29.429 29.429 29.678 -0.249 RESID 83 (R): H 8.180 8.180 8.116 0.064 RESID 84 (L): HA 3.715 3.715 4.188 -0.473 RESID 84 (L): CA 58.135 58.135 57.299 0.836 RESID 84 (L): CB 41.274 41.274 41.986 -0.712 RESID 84 (L): H 8.215 8.215 8.267 -0.052 RESID 85 (E): HA 3.720 3.720 4.266 -0.546 RESID 85 (E): CA 58.286 58.286 57.823 0.463 RESID 85 (E): CB 28.528 28.528 29.889 -1.361 RESID 85 (E): H 7.620 7.620 7.763 -0.143 RESID 86 (L): HA 3.663 3.663 4.454 -0.791 RESID 86 (L): CA 57.238 57.238 54.879 2.359 RESID 86 (L): CB 41.900 41.900 43.026 -1.126 RESID 86 (L): H 8.034 8.034 7.308 0.726 RESID 87 (A): HA 3.694 3.694 3.876 -0.182 RESID 87 (A): CA 54.700 54.700 55.091 -0.391 RESID 87 (A): CB 18.314 18.314 18.569 -0.255 RESID 87 (A): H 8.166 8.166 8.313 -0.147 RESID 88 (Q): HA 3.731 3.731 4.106 -0.375 RESID 88 (Q): CA 58.273 58.273 56.531 1.742 RESID 88 (Q): CB 28.090 28.090 28.599 -0.509 RESID 88 (Q): H 8.568 8.568 8.091 0.477 RESID 89 (G): CA 45.466 45.466 45.020 0.446 RESID 89 (G): H 7.812 7.812 7.555 0.257 RESID 90 (A): HA 3.703 3.703 4.416 -0.713 RESID 90 (A): CA 52.478 52.478 52.023 0.455 RESID 90 (A): CB 16.691 16.691 19.815 -3.124 RESID 90 (A): H 7.135 7.135 7.307 -0.172 RESID 91 (V): HA 3.766 3.766 3.930 -0.164 RESID 91 (V): CA 62.858 62.858 63.361 -0.503 RESID 91 (V): CB 31.648 31.648 32.490 -0.842 RESID 91 (V): H 7.126 7.126 7.450 -0.324 RESID 92 (G): CA 44.736 44.736 44.615 0.121 RESID 92 (G): H 7.880 7.880 8.016 -0.136 RESID 93 (S): HA 4.279 4.279 4.298 -0.019 RESID 93 (S): CA 57.702 57.702 58.201 -0.499 RESID 93 (S): CB 63.305 63.305 63.695 -0.390 RESID 93 (S): H 7.912 7.912 7.619 0.293 RESID 94 (V): HA 3.956 3.956 4.199 -0.243 RESID 94 (V): CA 61.657 61.657 61.256 0.401 RESID 94 (V): CB 31.967 31.967 31.748 0.219 RESID 94 (V): H 7.912 7.912 8.371 -0.459 RESID 95 (Q): HA 4.144 4.144 4.297 -0.153 RESID 95 (Q): CA 54.802 54.802 57.173 -2.372 RESID 95 (Q): CB 28.880 28.880 28.805 0.075 RESID 95 (Q): H 8.227 8.227 8.416 -0.189 RESID 96 (I): HA 4.113 4.113 4.603 -0.490 RESID 96 (I): CA 57.053 57.053 58.450 -1.397 RESID 96 (I): CB 40.083 40.083 37.473 2.610 RESID 96 (I): H 7.718 7.718 7.367 0.351 RESID 97 (P): HA 4.219 4.219 4.586 -0.367 RESID 97 (P): CA 62.447 62.447 63.195 -0.748 RESID 97 (P): CB 31.535 31.535 32.679 -1.144 RESID 98 (V): HA 3.870 3.870 4.355 -0.485 RESID 98 (V): CA 61.853 61.853 63.088 -1.235 RESID 98 (V): CB 32.192 32.192 32.781 -0.589 RESID 98 (V): H 8.101 8.101 8.314 -0.213 RESID 99 (V): HA 3.849 3.849 4.226 -0.377 RESID 99 (V): CA 61.812 61.812 61.962 -0.150 RESID 99 (V): CB 32.000 32.000 31.999 0.001 RESID 99 (V): H 8.060 8.060 7.446 0.614 RESID 100 (E): HA 4.136 4.136 4.364 -0.228 RESID 100 (E): CA 55.528 55.528 56.273 -0.745 RESID 100 (E): CB 29.797 29.797 31.010 -1.213 RESID 100 (E): H 8.361 8.361 8.151 0.210 RESID 101 (V): HA 3.872 3.872 4.521 -0.649 RESID 101 (V): CA 61.631 61.631 61.782 -0.151 RESID 101 (V): CB 32.400 32.400 34.911 -2.511 RESID 101 (V): H 8.056 8.056 8.717 -0.661 RESID 102 (D): HA 4.355 4.355 4.873 -0.518 RESID 102 (D): CA 53.748 53.748 53.357 0.391 RESID 102 (D): CB 40.455 40.455 42.087 -1.632 RESID 102 (D): H 8.182 8.182 8.302 -0.120 RESID 103 (E): HA 4.037 4.037 4.328 -0.291 RESID 103 (E): CA 55.437 55.437 56.290 -0.853 RESID 103 (E): CB 29.852 29.852 30.188 -0.336 RESID 103 (E): H 8.059 8.059 8.269 -0.210 RESID 104 (L): HA 4.294 4.294 4.326 -0.032 RESID 104 (L): CA 52.196 52.196 53.987 -1.791 RESID 104 (L): CB 40.990 40.990 41.299 -0.309 RESID 104 (L): H 8.093 8.093 8.287 -0.194 RESID 105 (P): HA 4.174 4.174 4.516 -0.342 RESID 105 (P): CA 62.294 62.294 63.083 -0.789 RESID 105 (P): CB 31.442 31.442 32.047 -0.605 RESID 106 (E): HA 3.959 3.959 4.229 -0.270 RESID 106 (E): CA 56.725 56.725 56.888 -0.163 RESID 106 (E): CB 29.294 29.294 28.561 0.733 RESID 106 (E): H 8.400 8.400 8.624 -0.224 RESID 107 (G): CA 44.648 44.648 45.183 -0.535 RESID 108 (Y): HA 4.193 4.193 4.926 -0.733 RESID 108 (Y): CA 57.802 57.802 57.782 0.020 RESID 108 (Y): CB 38.204 38.204 39.566 -1.362 RESID 108 (Y): H 7.696 7.696 8.533 -0.837 RESID 109 (D): HA 4.312 4.312 4.613 -0.301 RESID 109 (D): CA 53.112 53.112 53.421 -0.309 RESID 109 (D): CB 40.552 40.552 41.088 -0.536 RESID 109 (D): H 8.168 8.168 8.505 -0.337 RESID 110 (R): HA 4.015 4.015 4.866 -0.851 RESID 110 (R): CA 56.033 56.033 55.065 0.968 RESID 110 (R): CB 29.558 29.558 33.984 -4.426 RESID 110 (R): H 8.164 8.164 7.625 0.539 N HA C CA CB H RESID 5 (E): ----- -0.502 ----- -0.321 -0.913 -1.136 RESID 6 (K): ----- -0.199 ----- -0.568 -0.560 -0.455 RESID 7 (Q): ----- -0.365 ----- 0.103 -1.665 0.183 RESID 8 (K): ----- -1.105 ----- 0.403 -1.466 0.675 RESID 9 (E): ----- -0.413 ----- 0.672 -0.722 0.062 RESID 10 (Q): ----- -0.591 ----- 2.226 -2.811 0.582 RESID 11 (G): ----- ----- ----- 2.208 ----- -0.034 RESID 12 (N): ----- -0.410 ----- -0.710 -1.221 0.335 RESID 13 (S): ----- -0.374 ----- 1.745 -1.300 0.218 RESID 14 (L): ----- -0.303 ----- 0.295 -1.257 0.144 RESID 15 (F): ----- -0.929 ----- 1.518 -0.015 0.645 RESID 16 (K): ----- -0.349 ----- 2.369 -0.787 0.509 RESID 17 (Q): ----- -0.174 ----- -1.236 0.873 -0.338 RESID 18 (G): ----- ----- ----- -1.362 ----- -0.578 RESID 19 (L): ----- -0.415 ----- -1.202 -2.865 0.211 RESID 20 (Y): ----- -0.326 ----- 0.291 -0.247 -1.156 RESID 21 (R): ----- -0.398 ----- 0.088 -1.466 0.403 RESID 22 (E): ----- -0.455 ----- 1.089 -1.668 0.875 RESID 23 (A): ----- -0.437 ----- 0.863 -1.663 0.435 RESID 24 (V): ----- -0.584 ----- 1.614 -1.375 0.409 RESID 25 (H): ----- -0.172 ----- 0.717 0.250 -1.045 RESID 26 (C): ----- -0.578 ----- 3.581 -3.260 -0.051 RESID 27 (Y): ----- -0.260 ----- 0.669 -3.069 0.797 RESID 28 (D): ----- -0.003 ----- 0.506 -0.748 1.418 RESID 29 (Q): ----- -0.244 ----- -0.632 0.084 -1.399 RESID 30 (L): ----- -0.193 ----- 0.825 -2.730 0.313 RESID 31 (I): ----- -0.673 ----- 0.642 0.285 -0.175 RESID 32 (T): ----- -0.761 ----- 1.484 -0.767 -0.096 RESID 33 (A): ----- -0.537 ----- 0.871 -1.151 0.274 RESID 34 (Q): ----- -0.103 ----- ----- 0.482 -0.499 RESID 35 (P): ----- 0.287 ----- -0.347 -0.416 ----- RESID 36 (Q): ----- -0.408 ----- -2.395 -0.726 -0.354 RESID 37 (N): ----- -0.061 ----- -1.958 -2.303 0.538 RESID 38 (P): ----- -0.348 ----- -0.784 0.052 ----- RESID 39 (V): ----- -0.379 ----- -0.473 0.220 0.094 RESID 40 (G): ----- ----- ----- 1.471 ----- -1.011 RESID 41 (Y): ----- -1.133 ----- 4.845 -0.610 -1.464 RESID 42 (S): ----- -0.919 ----- 2.581 -0.425 -0.309 RESID 43 (N): ----- -0.722 ----- 0.995 -5.079 0.073 RESID 44 (K): ----- -0.568 ----- 1.073 0.217 0.041 RESID 45 (A): ----- -0.510 ----- 1.748 0.497 -0.191 RESID 46 (M): ----- -0.569 ----- 2.085 -1.616 0.059 RESID 47 (A): ----- -0.520 ----- 2.260 -2.336 -0.015 RESID 48 (L): ----- -0.367 ----- 0.178 -2.331 0.521 RESID 49 (I): ----- 0.055 ----- 1.994 -0.166 0.363 RESID 50 (K): ----- -0.293 ----- -1.638 -2.935 -0.794 RESID 51 (L): ----- -0.560 ----- -0.380 -0.436 -0.218 RESID 52 (G): ----- ----- ----- -0.912 ----- 0.302 RESID 53 (E): ----- -0.105 ----- -1.475 -0.676 -0.407 RESID 54 (Y): ----- -0.309 ----- -1.103 -0.556 -1.332 RESID 55 (T): ----- -0.224 ----- 0.531 -1.043 -0.131 RESID 56 (Q): ----- -0.488 ----- 1.024 -0.760 0.043 RESID 57 (A): ----- -0.534 ----- -0.249 -0.383 0.570 RESID 58 (I): ----- -0.392 ----- 0.313 0.171 -0.251 RESID 59 (Q): ----- -0.310 ----- -0.230 -1.039 -0.806 RESID 60 (M): ----- -0.098 ----- -0.852 2.163 0.438 RESID 61 (C): ----- -0.258 ----- -0.020 0.047 -0.096 RESID 62 (Q): ----- -0.428 ----- 1.059 -0.804 0.480 RESID 63 (Q): ----- -0.849 ----- 2.865 -1.817 0.359 RESID 64 (G): ----- ----- ----- 2.628 ----- 0.735 RESID 65 (L): ----- -0.059 ----- 0.249 -0.285 0.323 RESID 66 (R): ----- -0.203 ----- 0.510 -0.417 -0.789 RESID 67 (Y): ----- 0.083 ----- ----- -1.371 -0.630 RESID 68 (T): ----- -0.053 ----- -2.529 0.208 -0.519 RESID 69 (S): ----- -0.133 ----- -0.631 0.689 ----- RESID 70 (T): ----- -0.242 ----- 0.516 -1.777 0.531 RESID 71 (A): ----- -0.227 ----- -0.394 -0.454 -0.302 RESID 72 (E): ----- -0.076 ----- -0.334 -0.156 0.412 RESID 73 (H): ----- -0.016 ----- 0.647 1.092 0.000 RESID 74 (V): ----- -0.196 ----- 0.768 -0.881 -0.228 RESID 75 (A): ----- -0.090 ----- 0.390 -1.480 0.401 RESID 76 (I): ----- 0.101 ----- -1.941 -0.402 0.074 RESID 77 (R): ----- -0.337 ----- 0.851 -0.564 -0.160 RESID 78 (S): ----- -0.488 ----- 2.054 -2.497 -0.316 RESID 79 (K): ----- -0.333 ----- 0.496 -0.540 -0.007 RESID 80 (L): ----- -0.614 ----- 2.017 0.790 0.757 RESID 81 (Q): ----- -0.617 ----- 0.806 -2.199 0.674 RESID 82 (Y): ----- -0.025 ----- -1.608 -0.970 -0.374 RESID 83 (R): ----- -0.350 ----- 1.899 -0.249 0.064 RESID 84 (L): ----- -0.473 ----- 0.836 -0.712 -0.052 RESID 85 (E): ----- -0.546 ----- 0.463 -1.361 -0.143 RESID 86 (L): ----- -0.791 ----- 2.359 -1.126 0.726 RESID 87 (A): ----- -0.182 ----- -0.391 -0.255 -0.147 RESID 88 (Q): ----- -0.375 ----- 1.742 -0.509 0.477 RESID 89 (G): ----- ----- ----- 0.446 ----- 0.257 RESID 90 (A): ----- -0.713 ----- 0.455 -3.124 -0.172 RESID 91 (V): ----- -0.164 ----- -0.503 -0.842 -0.324 RESID 92 (G): ----- ----- ----- 0.121 ----- -0.136 RESID 93 (S): ----- -0.019 ----- -0.499 -0.390 0.293 RESID 94 (V): ----- -0.243 ----- 0.401 0.219 -0.459 RESID 95 (Q): ----- -0.153 ----- -2.372 0.075 -0.189 RESID 96 (I): ----- -0.490 ----- -1.397 2.610 0.351 RESID 97 (P): ----- -0.367 ----- -0.748 -1.144 ----- RESID 98 (V): ----- -0.485 ----- -1.235 -0.589 -0.213 RESID 99 (V): ----- -0.377 ----- -0.150 0.001 0.614 RESID 100 (E): ----- -0.228 ----- -0.745 -1.213 0.210 RESID 101 (V): ----- -0.649 ----- -0.151 -2.511 -0.661 RESID 102 (D): ----- -0.518 ----- 0.391 -1.632 -0.120 RESID 103 (E): ----- -0.291 ----- -0.853 -0.336 -0.210 RESID 104 (L): ----- -0.032 ----- -1.791 -0.309 -0.194 RESID 105 (P): ----- -0.342 ----- -0.789 -0.605 ----- RESID 106 (E): ----- -0.270 ----- -0.163 0.733 -0.224 RESID 107 (G): ----- ----- ----- -0.535 ----- ----- RESID 108 (Y): ----- -0.733 ----- 0.020 -1.362 -0.837 RESID 109 (D): ----- -0.301 ----- -0.309 -0.536 -0.337 RESID 110 (R): ----- -0.851 ----- 0.968 -4.426 0.539 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 115 Average Difference: 0.396 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 105 Average Difference: -0.333 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 99 Average Difference: 0.875 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 101 Average Difference: 0.026 +/- 0.535 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.109 -0.312 RESID 4 (F): CA 61.056 61.056 61.130 -0.074 RESID 4 (F): CB 39.377 39.377 39.172 0.205 RESID 4 (F): H 8.185 8.185 7.757 0.428 RESID 5 (E): HA 3.762 3.762 4.209 -0.447 RESID 5 (E): CA 58.630 58.630 58.919 -0.288 RESID 5 (E): CB 28.448 28.448 29.445 -0.997 RESID 5 (E): H 7.851 7.851 8.159 -0.308 RESID 6 (K): HA 3.870 3.870 3.993 -0.123 RESID 6 (K): CA 58.668 58.668 59.925 -1.257 RESID 6 (K): CB 31.571 31.571 32.324 -0.753 RESID 6 (K): H 7.857 7.857 7.516 0.341 RESID 7 (Q): HA 3.859 3.859 4.039 -0.180 RESID 7 (Q): CA 57.900 57.900 58.484 -0.584 RESID 7 (Q): CB 27.345 27.345 28.793 -1.448 RESID 7 (Q): H 8.147 8.147 7.691 0.456 RESID 8 (K): HA 3.451 3.451 4.488 -1.037 RESID 8 (K): CA 59.742 59.742 58.805 0.937 RESID 8 (K): CB 31.094 31.094 32.522 -1.428 RESID 8 (K): H 8.088 8.088 7.336 0.752 RESID 9 (E): HA 3.885 3.885 4.173 -0.288 RESID 9 (E): CA 58.412 58.412 59.111 -0.699 RESID 9 (E): CB 28.592 28.592 29.584 -0.992 RESID 9 (E): H 8.082 8.082 8.263 -0.181 RESID 10 (Q): HA 3.936 3.936 4.215 -0.279 RESID 10 (Q): CA 58.261 58.261 56.988 1.273 RESID 10 (Q): CB 27.478 27.478 28.695 -1.218 RESID 10 (Q): H 8.115 8.115 7.904 0.211 RESID 11 (G): CA 47.285 47.285 44.935 2.350 RESID 11 (G): H 8.306 8.306 7.901 0.405 RESID 12 (N): HA 4.344 4.344 4.861 -0.517 RESID 12 (N): CA 54.928 54.928 55.623 -0.695 RESID 12 (N): CB 36.428 36.428 38.548 -2.120 RESID 12 (N): H 8.516 8.516 8.048 0.468 RESID 13 (S): HA 4.071 4.071 4.415 -0.344 RESID 13 (S): CA 61.067 61.067 60.369 0.698 RESID 13 (S): CB 62.038 62.038 63.359 -1.321 RESID 13 (S): H 8.292 8.292 8.250 0.042 RESID 14 (L): HA 3.789 3.789 4.065 -0.276 RESID 14 (L): CA 57.578 57.578 57.480 0.098 RESID 14 (L): CB 40.268 40.268 41.731 -1.463 RESID 14 (L): H 7.906 7.906 7.902 0.004 RESID 15 (F): HA 3.452 3.452 4.406 -0.954 RESID 15 (F): CA 61.929 61.929 60.108 1.821 RESID 15 (F): CB 39.374 39.374 39.280 0.094 RESID 15 (F): H 8.761 8.761 8.140 0.621 RESID 16 (K): HA 3.830 3.830 4.189 -0.359 RESID 16 (K): CA 58.832 58.832 56.443 2.389 RESID 16 (K): CB 31.824 31.824 32.665 -0.841 RESID 16 (K): H 8.283 8.283 7.850 0.433 RESID 17 (Q): HA 4.016 4.016 4.235 -0.219 RESID 17 (Q): CA 55.409 55.409 56.926 -1.517 RESID 17 (Q): CB 29.972 29.972 29.241 0.731 RESID 17 (Q): H 7.205 7.205 7.521 -0.316 RESID 18 (G): CA 43.590 43.590 44.926 -1.336 RESID 18 (G): H 7.432 7.432 8.018 -0.586 RESID 19 (L): HA 4.140 4.140 4.556 -0.416 RESID 19 (L): CA 51.818 51.818 53.036 -1.218 RESID 19 (L): CB 38.032 38.032 40.939 -2.907 RESID 19 (L): H 7.400 7.400 7.163 0.237 RESID 20 (Y): HA 3.874 3.874 4.241 -0.367 RESID 20 (Y): CA 60.991 60.991 60.748 0.243 RESID 20 (Y): CB 37.343 37.343 37.389 -0.046 RESID 20 (Y): H 6.471 6.471 7.565 -1.094 RESID 21 (R): HA 3.649 3.649 4.021 -0.372 RESID 21 (R): CA 58.639 58.639 58.531 0.109 RESID 21 (R): CB 27.920 27.920 29.331 -1.411 RESID 21 (R): H 8.824 8.824 8.452 0.372 RESID 22 (E): HA 3.723 3.723 4.184 -0.461 RESID 22 (E): CA 59.653 59.653 58.027 1.626 RESID 22 (E): CB 27.626 27.626 29.524 -1.898 RESID 22 (E): H 9.162 9.162 8.116 1.046 RESID 23 (A): HA 3.502 3.502 4.036 -0.534 RESID 23 (A): CA 55.223 55.223 53.937 1.286 RESID 23 (A): CB 16.661 16.661 19.044 -2.383 RESID 23 (A): H 8.175 8.175 7.675 0.500 RESID 24 (V): HA 3.131 3.131 3.712 -0.581 RESID 24 (V): CA 67.992 67.992 65.947 2.045 RESID 24 (V): CB 30.527 30.527 32.089 -1.562 RESID 24 (V): H 8.104 8.104 7.686 0.418 RESID 25 (H): HA 4.250 4.250 4.434 -0.184 RESID 25 (H): CA 59.103 59.103 58.486 0.617 RESID 25 (H): CB 29.241 29.241 28.806 0.435 RESID 25 (H): H 7.151 7.151 8.300 -1.149 RESID 26 (C): HA 3.869 3.869 4.420 -0.551 RESID 26 (C): CA 62.417 62.417 58.782 3.635 RESID 26 (C): CB 25.995 25.995 29.553 -3.558 RESID 26 (C): H 7.127 7.127 7.213 -0.086 RESID 27 (Y): HA 4.278 4.278 4.444 -0.166 RESID 27 (Y): CA 57.449 57.449 56.826 0.623 RESID 27 (Y): CB 35.722 35.722 38.422 -2.700 RESID 27 (Y): H 8.349 8.349 7.647 0.702 RESID 28 (D): HA 4.281 4.281 4.309 -0.028 RESID 28 (D): CA 57.195 57.195 56.444 0.751 RESID 28 (D): CB 39.993 39.993 41.006 -1.013 RESID 28 (D): H 9.039 9.039 7.557 1.482 RESID 29 (Q): HA 3.828 3.828 4.093 -0.265 RESID 29 (Q): CA 57.354 57.354 58.153 -0.799 RESID 29 (Q): CB 27.411 27.411 27.647 -0.236 RESID 29 (Q): H 7.158 7.158 8.479 -1.321 RESID 30 (L): HA 3.793 3.793 3.865 -0.072 RESID 30 (L): CA 56.887 56.887 56.651 0.236 RESID 30 (L): CB 39.013 39.013 40.212 -1.199 RESID 30 (L): H 7.275 7.275 7.246 0.029 RESID 31 (I): HA 3.123 3.123 3.702 -0.579 RESID 31 (I): CA 64.236 64.236 63.732 0.504 RESID 31 (I): CB 37.988 37.988 37.487 0.501 RESID 31 (I): H 7.116 7.116 7.963 -0.847 RESID 32 (T): HA 3.595 3.595 4.338 -0.743 RESID 32 (T): CA 65.195 65.195 63.856 1.339 RESID 32 (T): CB 68.221 68.221 69.075 -0.854 RESID 32 (T): H 7.612 7.612 7.475 0.137 RESID 33 (A): HA 4.014 4.014 4.392 -0.378 RESID 33 (A): CA 54.048 54.048 53.367 0.680 RESID 33 (A): CB 19.326 19.326 20.071 -0.745 RESID 33 (A): H 7.474 7.474 7.627 -0.153 RESID 34 (Q): HA 4.608 4.608 4.527 0.081 RESID 34 (Q): CB 29.500 29.500 28.174 1.326 RESID 34 (Q): H 7.800 7.800 8.073 -0.273 RESID 35 (P): HA 4.579 4.579 4.167 0.412 RESID 35 (P): CA 63.794 63.794 64.064 -0.270 RESID 35 (P): CB 31.466 31.466 31.863 -0.397 RESID 36 (Q): HA 3.074 3.074 3.388 -0.314 RESID 36 (Q): CA 53.509 53.509 56.419 -2.910 RESID 36 (Q): CB 26.480 26.480 27.201 -0.721 RESID 36 (Q): H 8.157 8.157 8.414 -0.257 RESID 37 (N): HA 4.894 4.894 5.023 -0.129 RESID 37 (N): CA 48.566 48.566 50.658 -2.092 RESID 37 (N): CB 39.206 39.206 41.211 -2.005 RESID 37 (N): H 7.607 7.607 7.002 0.605 RESID 38 (P): HA 4.365 4.365 4.730 -0.365 RESID 38 (P): CA 63.962 63.962 64.956 -0.993 RESID 38 (P): CB 32.142 32.142 32.159 -0.017 RESID 39 (V): HA 3.408 3.408 3.828 -0.420 RESID 39 (V): CA 65.809 65.809 64.600 1.210 RESID 39 (V): CB 31.405 31.405 31.705 -0.300 RESID 39 (V): H 8.046 8.046 8.086 -0.040 RESID 40 (G): CA 48.097 48.097 46.808 1.289 RESID 40 (G): H 7.179 7.179 7.821 -0.642 RESID 41 (Y): HA 3.681 3.681 4.757 -1.076 RESID 41 (Y): CA 60.760 60.760 57.545 3.215 RESID 41 (Y): CB 37.261 37.261 39.621 -2.360 RESID 41 (Y): H 6.239 6.239 7.866 -1.627 RESID 42 (S): HA 3.677 3.677 4.242 -0.565 RESID 42 (S): CA 60.490 60.490 60.690 -0.200 RESID 42 (S): CB 63.130 63.130 62.628 0.502 RESID 42 (S): H 7.655 7.655 8.228 -0.573 RESID 43 (N): HA 3.737 3.737 4.446 -0.709 RESID 43 (N): CA 54.810 54.810 53.791 1.019 RESID 43 (N): CB 33.790 33.790 38.449 -4.659 RESID 43 (N): H 7.880 7.880 7.790 0.090 RESID 44 (K): HA 3.680 3.680 4.347 -0.667 RESID 44 (K): CA 60.631 60.631 59.162 1.469 RESID 44 (K): CB 32.881 32.881 32.581 0.300 RESID 44 (K): H 7.899 7.899 8.016 -0.117 RESID 45 (A): HA 3.671 3.671 4.247 -0.576 RESID 45 (A): CA 55.492 55.492 53.861 1.631 RESID 45 (A): CB 18.800 18.800 18.723 0.077 RESID 45 (A): H 8.355 8.355 7.900 0.455 RESID 46 (M): HA 3.982 3.982 4.603 -0.621 RESID 46 (M): CA 57.400 57.400 54.924 2.476 RESID 46 (M): CB 32.464 32.464 34.164 -1.700 RESID 46 (M): H 7.288 7.288 7.249 0.039 RESID 47 (A): HA 4.009 4.009 4.555 -0.546 RESID 47 (A): CA 55.099 55.099 52.818 2.281 RESID 47 (A): CB 18.343 18.343 20.613 -2.270 RESID 47 (A): H 7.511 7.511 7.619 -0.108 RESID 48 (L): HA 3.731 3.731 4.171 -0.440 RESID 48 (L): CA 57.358 57.358 56.977 0.381 RESID 48 (L): CB 40.440 40.440 42.866 -2.426 RESID 48 (L): H 8.337 8.337 8.081 0.256 RESID 49 (I): HA 3.084 3.084 3.429 -0.345 RESID 49 (I): CA 65.816 65.816 64.398 1.417 RESID 49 (I): CB 37.182 37.182 37.169 0.013 RESID 49 (I): H 8.210 8.210 7.641 0.569 RESID 50 (K): HA 3.649 3.649 3.960 -0.311 RESID 50 (K): CA 56.053 56.053 58.051 -1.998 RESID 50 (K): CB 28.625 28.625 31.444 -2.819 RESID 50 (K): H 7.042 7.042 8.061 -1.019 RESID 51 (L): HA 4.015 4.015 4.442 -0.427 RESID 51 (L): CA 54.387 54.387 54.261 0.126 RESID 51 (L): CB 43.192 43.192 42.434 0.758 RESID 51 (L): H 6.940 6.940 7.306 -0.366 RESID 52 (G): CA 44.130 44.130 44.657 -0.527 RESID 52 (G): H 7.478 7.478 7.470 0.008 RESID 53 (E): HA 4.282 4.282 4.270 0.012 RESID 53 (E): CA 53.077 53.077 54.541 -1.464 RESID 53 (E): CB 26.912 26.912 27.724 -0.812 RESID 53 (E): H 7.574 7.574 8.022 -0.448 RESID 54 (Y): HA 3.784 3.784 4.087 -0.303 RESID 54 (Y): CA 60.966 60.966 61.637 -0.671 RESID 54 (Y): CB 37.351 37.351 37.968 -0.617 RESID 54 (Y): H 6.775 6.775 8.137 -1.362 RESID 55 (T): HA 3.736 3.736 4.048 -0.312 RESID 55 (T): CA 66.526 66.526 66.361 0.165 RESID 55 (T): CB 67.280 67.280 68.363 -1.083 RESID 55 (T): H 8.439 8.439 8.554 -0.115 RESID 56 (Q): HA 3.994 3.994 4.351 -0.357 RESID 56 (Q): CA 58.469 58.469 57.559 0.910 RESID 56 (Q): CB 28.614 28.614 28.168 0.446 RESID 56 (Q): H 8.211 8.211 7.739 0.472 RESID 57 (A): HA 3.676 3.676 4.121 -0.445 RESID 57 (A): CA 54.841 54.841 54.913 -0.072 RESID 57 (A): CB 18.034 18.034 19.067 -1.033 RESID 57 (A): H 8.172 8.172 7.487 0.684 RESID 58 (I): HA 3.193 3.193 3.622 -0.429 RESID 58 (I): CA 66.031 66.031 65.147 0.884 RESID 58 (I): CB 38.064 38.064 37.874 0.189 RESID 58 (I): H 8.283 8.283 7.866 0.417 RESID 59 (Q): HA 3.726 3.726 4.154 -0.428 RESID 59 (Q): CA 58.242 58.242 58.072 0.170 RESID 59 (Q): CB 27.488 27.488 28.738 -1.250 RESID 59 (Q): H 7.157 7.157 8.050 -0.893 RESID 60 (M): HA 4.466 4.466 4.695 -0.229 RESID 60 (M): CA 56.520 56.520 55.765 0.755 RESID 60 (M): CB 34.633 34.633 34.687 -0.054 RESID 60 (M): H 8.088 8.088 7.972 0.116 RESID 61 (C): HA 3.921 3.921 4.015 -0.094 RESID 61 (C): CA 63.386 63.386 63.681 -0.295 RESID 61 (C): CB 27.292 27.292 27.774 -0.482 RESID 61 (C): H 8.384 8.384 8.480 -0.096 RESID 62 (Q): HA 3.717 3.717 3.877 -0.160 RESID 62 (Q): CA 58.400 58.400 58.855 -0.455 RESID 62 (Q): CB 27.400 27.400 28.471 -1.071 RESID 62 (Q): H 8.274 8.274 7.619 0.655 RESID 63 (Q): HA 3.517 3.517 3.942 -0.425 RESID 63 (Q): CA 58.183 58.183 57.298 0.885 RESID 63 (Q): CB 27.937 27.937 28.010 -0.073 RESID 63 (Q): H 7.749 7.749 8.254 -0.505 RESID 64 (G): CA 47.401 47.401 45.131 2.270 RESID 64 (G): H 8.029 8.029 7.674 0.355 RESID 65 (L): HA 3.910 3.910 4.235 -0.325 RESID 65 (L): CA 56.300 56.300 54.977 1.323 RESID 65 (L): CB 41.395 41.395 40.171 1.224 RESID 65 (L): H 7.908 7.908 7.421 0.487 RESID 66 (R): HA 3.649 3.649 3.887 -0.238 RESID 66 (R): CA 57.624 57.624 57.542 0.082 RESID 66 (R): CB 28.748 28.748 29.577 -0.829 RESID 66 (R): H 6.974 6.974 7.396 -0.422 RESID 67 (Y): HA 4.709 4.709 4.716 -0.007 RESID 67 (Y): CB 38.621 38.621 39.360 -0.739 RESID 67 (Y): H 7.069 7.069 7.470 -0.401 RESID 68 (T): HA 4.370 4.370 4.665 -0.295 RESID 68 (T): CA 59.524 59.524 61.053 -1.530 RESID 68 (T): CB 69.067 69.067 69.639 -0.572 RESID 68 (T): H 7.041 7.041 7.362 -0.321 RESID 69 (S): HA 4.317 4.317 4.337 -0.020 RESID 69 (S): CA 58.836 58.836 59.665 -0.829 RESID 69 (S): CB 63.332 63.332 62.724 0.608 RESID 70 (T): HA 4.321 4.321 4.422 -0.101 RESID 70 (T): CA 60.639 60.639 60.680 -0.041 RESID 70 (T): CB 69.491 69.491 70.425 -0.934 RESID 70 (T): H 7.816 7.816 7.223 0.593 RESID 71 (A): HA 3.999 3.999 4.190 -0.191 RESID 71 (A): CA 53.708 53.708 54.165 -0.457 RESID 71 (A): CB 18.000 18.000 18.613 -0.613 RESID 71 (A): H 8.433 8.433 8.743 -0.310 RESID 72 (E): HA 3.968 3.968 3.965 0.003 RESID 72 (E): CA 57.354 57.354 57.751 -0.397 RESID 72 (E): CB 28.943 28.943 29.109 -0.166 RESID 72 (E): H 8.197 8.197 7.791 0.406 RESID 73 (H): HA 4.850 4.850 4.884 -0.034 RESID 73 (H): CA 55.123 55.123 54.671 0.452 RESID 73 (H): CB 30.987 30.987 30.146 0.841 RESID 73 (H): H 7.525 7.525 7.664 -0.139 RESID 74 (V): HA 3.510 3.510 3.716 -0.206 RESID 74 (V): CA 66.156 66.156 65.418 0.738 RESID 74 (V): CB 31.186 31.186 32.100 -0.914 RESID 74 (V): H 7.204 7.204 7.397 -0.193 RESID 75 (A): HA 4.101 4.101 4.170 -0.069 RESID 75 (A): CA 54.500 54.500 54.371 0.129 RESID 75 (A): CB 17.282 17.282 18.801 -1.519 RESID 75 (A): H 8.494 8.494 8.102 0.392 RESID 76 (I): HA 3.864 3.864 3.732 0.132 RESID 76 (I): CA 62.100 62.100 63.875 -1.775 RESID 76 (I): CB 37.072 37.072 37.509 -0.437 RESID 76 (I): H 7.972 7.972 7.886 0.086 RESID 77 (R): HA 3.734 3.734 4.057 -0.323 RESID 77 (R): CA 59.732 59.732 58.724 1.008 RESID 77 (R): CB 29.800 29.800 30.403 -0.603 RESID 77 (R): H 8.540 8.540 8.515 0.025 RESID 78 (S): HA 4.096 4.096 4.608 -0.512 RESID 78 (S): CA 61.213 61.213 59.067 2.146 RESID 78 (S): CB 62.023 62.023 65.432 -3.409 RESID 78 (S): H 7.689 7.689 8.071 -0.382 RESID 79 (K): HA 3.998 3.998 4.328 -0.330 RESID 79 (K): CA 58.682 58.682 57.299 1.383 RESID 79 (K): CB 31.678 31.678 32.209 -0.531 RESID 79 (K): H 7.328 7.328 8.249 -0.921 RESID 80 (L): HA 3.699 3.699 4.382 -0.683 RESID 80 (L): CA 58.230 58.230 56.563 1.667 RESID 80 (L): CB 42.289 42.289 42.356 -0.067 RESID 80 (L): H 8.470 8.470 7.529 0.941 RESID 81 (Q): HA 3.699 3.699 4.083 -0.384 RESID 81 (Q): CA 58.309 58.309 58.360 -0.051 RESID 81 (Q): CB 27.518 27.518 28.233 -0.715 RESID 81 (Q): H 8.381 8.381 8.060 0.321 RESID 82 (Y): HA 4.130 4.130 4.179 -0.049 RESID 82 (Y): CA 60.304 60.304 61.938 -1.635 RESID 82 (Y): CB 37.712 37.712 38.515 -0.803 RESID 82 (Y): H 7.824 7.824 8.130 -0.306 RESID 83 (R): HA 3.709 3.709 3.926 -0.217 RESID 83 (R): CA 59.682 59.682 56.827 2.855 RESID 83 (R): CB 29.429 29.429 30.016 -0.587 RESID 83 (R): H 8.180 8.180 8.103 0.077 RESID 84 (L): HA 3.715 3.715 4.012 -0.297 RESID 84 (L): CA 58.135 58.135 57.748 0.387 RESID 84 (L): CB 41.274 41.274 41.843 -0.569 RESID 84 (L): H 8.215 8.215 7.621 0.594 RESID 85 (E): HA 3.720 3.720 4.066 -0.346 RESID 85 (E): CA 58.286 58.286 58.486 -0.200 RESID 85 (E): CB 28.528 28.528 29.636 -1.108 RESID 85 (E): H 7.620 7.620 8.143 -0.523 RESID 86 (L): HA 3.663 3.663 4.464 -0.801 RESID 86 (L): CA 57.238 57.238 54.788 2.450 RESID 86 (L): CB 41.900 41.900 43.161 -1.261 RESID 86 (L): H 8.034 8.034 7.289 0.745 RESID 87 (A): HA 3.694 3.694 3.859 -0.165 RESID 87 (A): CA 54.700 54.700 55.015 -0.315 RESID 87 (A): CB 18.314 18.314 18.395 -0.081 RESID 87 (A): H 8.166 8.166 8.228 -0.062 RESID 88 (Q): HA 3.731 3.731 4.088 -0.357 RESID 88 (Q): CA 58.273 58.273 57.077 1.196 RESID 88 (Q): CB 28.090 28.090 28.573 -0.483 RESID 88 (Q): H 8.568 8.568 7.820 0.748 RESID 89 (G): CA 45.466 45.466 45.518 -0.052 RESID 89 (G): H 7.812 7.812 7.487 0.325 RESID 90 (A): HA 3.703 3.703 3.991 -0.288 RESID 90 (A): CA 52.478 52.478 53.856 -1.378 RESID 90 (A): CB 16.691 16.691 18.091 -1.400 RESID 90 (A): H 7.135 7.135 8.179 -1.044 RESID 91 (V): HA 3.766 3.766 3.944 -0.178 RESID 91 (V): CA 62.858 62.858 63.373 -0.515 RESID 91 (V): CB 31.648 31.648 31.858 -0.210 RESID 91 (V): H 7.126 7.126 7.177 -0.051 RESID 92 (G): CA 44.736 44.736 44.707 0.029 RESID 92 (G): H 7.880 7.880 7.591 0.289 RESID 93 (S): HA 4.279 4.279 4.719 -0.440 RESID 93 (S): CA 57.702 57.702 57.276 0.426 RESID 93 (S): CB 63.305 63.305 66.741 -3.436 RESID 93 (S): H 7.912 7.912 7.580 0.332 RESID 94 (V): HA 3.956 3.956 4.433 -0.477 RESID 94 (V): CA 61.657 61.657 62.590 -0.932 RESID 94 (V): CB 31.967 31.967 32.740 -0.773 RESID 94 (V): H 7.912 7.912 8.499 -0.587 RESID 95 (Q): HA 4.144 4.144 4.569 -0.425 RESID 95 (Q): CA 54.802 54.802 56.181 -1.379 RESID 95 (Q): CB 28.880 28.880 29.776 -0.896 RESID 95 (Q): H 8.227 8.227 8.889 -0.662 RESID 96 (I): HA 4.113 4.113 4.638 -0.525 RESID 96 (I): CA 57.053 57.053 59.779 -2.726 RESID 96 (I): CB 40.083 40.083 37.332 2.751 RESID 96 (I): H 7.718 7.718 7.737 -0.019 RESID 97 (P): HA 4.219 4.219 4.621 -0.402 RESID 97 (P): CA 62.447 62.447 63.152 -0.705 RESID 97 (P): CB 31.535 31.535 32.573 -1.038 RESID 98 (V): HA 3.870 3.870 4.395 -0.525 RESID 98 (V): CA 61.853 61.853 62.190 -0.337 RESID 98 (V): CB 32.192 32.192 31.953 0.239 RESID 98 (V): H 8.101 8.101 7.858 0.243 RESID 99 (V): HA 3.849 3.849 4.330 -0.481 RESID 99 (V): CA 61.812 61.812 62.570 -0.758 RESID 99 (V): CB 32.000 32.000 32.521 -0.521 RESID 99 (V): H 8.060 8.060 8.106 -0.046 RESID 100 (E): HA 4.136 4.136 4.420 -0.284 RESID 100 (E): CA 55.528 55.528 56.301 -0.773 RESID 100 (E): CB 29.797 29.797 31.167 -1.370 RESID 100 (E): H 8.361 8.361 8.166 0.195 RESID 101 (V): HA 3.872 3.872 4.516 -0.644 RESID 101 (V): CA 61.631 61.631 61.830 -0.199 RESID 101 (V): CB 32.400 32.400 35.010 -2.610 RESID 101 (V): H 8.056 8.056 8.733 -0.677 RESID 102 (D): HA 4.355 4.355 5.108 -0.753 RESID 102 (D): CA 53.748 53.748 53.925 -0.177 RESID 102 (D): CB 40.455 40.455 43.210 -2.755 RESID 102 (D): H 8.182 8.182 8.506 -0.324 RESID 103 (E): HA 4.037 4.037 4.636 -0.599 RESID 103 (E): CA 55.437 55.437 55.456 -0.019 RESID 103 (E): CB 29.852 29.852 30.765 -0.913 RESID 103 (E): H 8.059 8.059 8.303 -0.244 RESID 104 (L): HA 4.294 4.294 4.501 -0.207 RESID 104 (L): CA 52.196 52.196 53.740 -1.544 RESID 104 (L): CB 40.990 40.990 40.576 0.414 RESID 104 (L): H 8.093 8.093 8.123 -0.030 RESID 105 (P): HA 4.174 4.174 4.449 -0.275 RESID 105 (P): CA 62.294 62.294 62.915 -0.621 RESID 105 (P): CB 31.442 31.442 31.970 -0.528 RESID 106 (E): HA 3.959 3.959 4.063 -0.104 RESID 106 (E): CA 56.725 56.725 57.009 -0.284 RESID 106 (E): CB 29.294 29.294 27.997 1.297 RESID 106 (E): H 8.400 8.400 8.289 0.111 RESID 107 (G): CA 44.648 44.648 44.927 -0.279 RESID 108 (Y): HA 4.193 4.193 4.586 -0.393 RESID 108 (Y): CA 57.802 57.802 55.629 2.173 RESID 108 (Y): CB 38.204 38.204 38.380 -0.176 RESID 108 (Y): H 7.696 7.696 7.962 -0.266 RESID 109 (D): HA 4.312 4.312 4.489 -0.177 RESID 109 (D): CA 53.112 53.112 54.519 -1.407 RESID 109 (D): CB 40.552 40.552 40.505 0.047 RESID 109 (D): H 8.168 8.168 8.526 -0.358 RESID 110 (R): HA 4.015 4.015 2.657 1.358 RESID 110 (R): CA 56.033 56.033 55.969 0.064 RESID 110 (R): CB 29.558 29.558 29.423 0.135 RESID 110 (R): H 8.164 8.164 7.254 0.910 N HA C CA CB H RESID 5 (E): ----- -0.447 ----- -0.288 -0.997 -0.308 RESID 6 (K): ----- -0.123 ----- -1.257 -0.753 0.341 RESID 7 (Q): ----- -0.180 ----- -0.584 -1.448 0.456 RESID 8 (K): ----- -1.037 ----- 0.937 -1.428 0.752 RESID 9 (E): ----- -0.288 ----- -0.699 -0.992 -0.181 RESID 10 (Q): ----- -0.279 ----- 1.273 -1.218 0.211 RESID 11 (G): ----- ----- ----- 2.350 ----- 0.405 RESID 12 (N): ----- -0.517 ----- -0.695 -2.120 0.468 RESID 13 (S): ----- -0.344 ----- 0.698 -1.321 0.042 RESID 14 (L): ----- -0.276 ----- 0.098 -1.463 0.004 RESID 15 (F): ----- -0.954 ----- 1.821 0.094 0.621 RESID 16 (K): ----- -0.359 ----- 2.389 -0.841 0.433 RESID 17 (Q): ----- -0.219 ----- -1.517 0.731 -0.316 RESID 18 (G): ----- ----- ----- -1.336 ----- -0.586 RESID 19 (L): ----- -0.416 ----- -1.218 -2.907 0.237 RESID 20 (Y): ----- -0.367 ----- 0.243 -0.046 -1.094 RESID 21 (R): ----- -0.372 ----- 0.109 -1.411 0.372 RESID 22 (E): ----- -0.461 ----- 1.626 -1.898 1.046 RESID 23 (A): ----- -0.534 ----- 1.286 -2.383 0.500 RESID 24 (V): ----- -0.581 ----- 2.045 -1.562 0.418 RESID 25 (H): ----- -0.184 ----- 0.617 0.435 -1.149 RESID 26 (C): ----- -0.551 ----- 3.635 -3.558 -0.086 RESID 27 (Y): ----- -0.166 ----- 0.623 -2.700 0.702 RESID 28 (D): ----- -0.028 ----- 0.751 -1.013 1.482 RESID 29 (Q): ----- -0.265 ----- -0.799 -0.236 -1.321 RESID 30 (L): ----- -0.072 ----- 0.236 -1.199 0.029 RESID 31 (I): ----- -0.579 ----- 0.504 0.501 -0.847 RESID 32 (T): ----- -0.743 ----- 1.339 -0.854 0.137 RESID 33 (A): ----- -0.378 ----- 0.680 -0.745 -0.153 RESID 34 (Q): ----- 0.081 ----- ----- 1.326 -0.273 RESID 35 (P): ----- 0.412 ----- -0.270 -0.397 ----- RESID 36 (Q): ----- -0.314 ----- -2.910 -0.721 -0.257 RESID 37 (N): ----- -0.129 ----- -2.092 -2.005 0.605 RESID 38 (P): ----- -0.365 ----- -0.993 -0.017 ----- RESID 39 (V): ----- -0.420 ----- 1.210 -0.300 -0.040 RESID 40 (G): ----- ----- ----- 1.289 ----- -0.642 RESID 41 (Y): ----- -1.076 ----- 3.215 -2.360 -1.627 RESID 42 (S): ----- -0.565 ----- -0.200 0.502 -0.573 RESID 43 (N): ----- -0.709 ----- 1.019 -4.659 0.090 RESID 44 (K): ----- -0.667 ----- 1.469 0.300 -0.117 RESID 45 (A): ----- -0.576 ----- 1.631 0.077 0.455 RESID 46 (M): ----- -0.621 ----- 2.476 -1.700 0.039 RESID 47 (A): ----- -0.546 ----- 2.281 -2.270 -0.108 RESID 48 (L): ----- -0.440 ----- 0.381 -2.426 0.256 RESID 49 (I): ----- -0.345 ----- 1.417 0.013 0.569 RESID 50 (K): ----- -0.311 ----- -1.998 -2.819 -1.019 RESID 51 (L): ----- -0.427 ----- 0.126 0.758 -0.366 RESID 52 (G): ----- ----- ----- -0.527 ----- 0.008 RESID 53 (E): ----- 0.012 ----- -1.464 -0.812 -0.448 RESID 54 (Y): ----- -0.303 ----- -0.671 -0.617 -1.362 RESID 55 (T): ----- -0.312 ----- 0.165 -1.083 -0.115 RESID 56 (Q): ----- -0.357 ----- 0.910 0.446 0.472 RESID 57 (A): ----- -0.445 ----- -0.072 -1.033 0.684 RESID 58 (I): ----- -0.429 ----- 0.884 0.189 0.417 RESID 59 (Q): ----- -0.428 ----- 0.170 -1.250 -0.893 RESID 60 (M): ----- -0.229 ----- 0.755 -0.054 0.116 RESID 61 (C): ----- -0.094 ----- -0.295 -0.482 -0.096 RESID 62 (Q): ----- -0.160 ----- -0.455 -1.071 0.655 RESID 63 (Q): ----- -0.425 ----- 0.885 -0.073 -0.505 RESID 64 (G): ----- ----- ----- 2.270 ----- 0.355 RESID 65 (L): ----- -0.325 ----- 1.323 1.224 0.487 RESID 66 (R): ----- -0.238 ----- 0.082 -0.829 -0.422 RESID 67 (Y): ----- -0.007 ----- ----- -0.739 -0.401 RESID 68 (T): ----- -0.295 ----- -1.530 -0.572 -0.321 RESID 69 (S): ----- -0.020 ----- -0.829 0.608 ----- RESID 70 (T): ----- -0.101 ----- -0.041 -0.934 0.593 RESID 71 (A): ----- -0.191 ----- -0.457 -0.613 -0.310 RESID 72 (E): ----- 0.003 ----- -0.397 -0.166 0.406 RESID 73 (H): ----- -0.034 ----- 0.452 0.841 -0.139 RESID 74 (V): ----- -0.206 ----- 0.738 -0.914 -0.193 RESID 75 (A): ----- -0.069 ----- 0.129 -1.519 0.392 RESID 76 (I): ----- 0.132 ----- -1.775 -0.437 0.086 RESID 77 (R): ----- -0.323 ----- 1.008 -0.603 0.025 RESID 78 (S): ----- -0.512 ----- 2.146 -3.409 -0.382 RESID 79 (K): ----- -0.330 ----- 1.383 -0.531 -0.921 RESID 80 (L): ----- -0.683 ----- 1.667 -0.067 0.941 RESID 81 (Q): ----- -0.384 ----- -0.051 -0.715 0.321 RESID 82 (Y): ----- -0.049 ----- -1.635 -0.803 -0.306 RESID 83 (R): ----- -0.217 ----- 2.855 -0.587 0.077 RESID 84 (L): ----- -0.297 ----- 0.387 -0.569 0.594 RESID 85 (E): ----- -0.346 ----- -0.200 -1.108 -0.523 RESID 86 (L): ----- -0.801 ----- 2.450 -1.261 0.745 RESID 87 (A): ----- -0.165 ----- -0.315 -0.081 -0.062 RESID 88 (Q): ----- -0.357 ----- 1.196 -0.483 0.748 RESID 89 (G): ----- ----- ----- -0.052 ----- 0.325 RESID 90 (A): ----- -0.288 ----- -1.378 -1.400 -1.044 RESID 91 (V): ----- -0.178 ----- -0.515 -0.210 -0.051 RESID 92 (G): ----- ----- ----- 0.029 ----- 0.289 RESID 93 (S): ----- -0.440 ----- 0.426 -3.436 0.332 RESID 94 (V): ----- -0.477 ----- -0.932 -0.773 -0.587 RESID 95 (Q): ----- -0.425 ----- -1.379 -0.896 -0.662 RESID 96 (I): ----- -0.525 ----- -2.726 2.751 -0.019 RESID 97 (P): ----- -0.402 ----- -0.705 -1.038 ----- RESID 98 (V): ----- -0.525 ----- -0.337 0.239 0.243 RESID 99 (V): ----- -0.481 ----- -0.758 -0.521 -0.046 RESID 100 (E): ----- -0.284 ----- -0.773 -1.370 0.195 RESID 101 (V): ----- -0.644 ----- -0.199 -2.610 -0.677 RESID 102 (D): ----- -0.753 ----- -0.177 -2.755 -0.324 RESID 103 (E): ----- -0.599 ----- -0.019 -0.913 -0.244 RESID 104 (L): ----- -0.207 ----- -1.544 0.414 -0.030 RESID 105 (P): ----- -0.275 ----- -0.621 -0.528 ----- RESID 106 (E): ----- -0.104 ----- -0.284 1.297 0.111 RESID 107 (G): ----- ----- ----- -0.279 ----- ----- RESID 108 (Y): ----- -0.393 ----- 2.173 -0.176 -0.266 RESID 109 (D): ----- -0.177 ----- -1.407 0.047 -0.358 RESID 110 (R): ----- 1.358 ----- 0.064 0.135 0.910 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 115 Average Difference: 0.355 +/- 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: 1.296 ppm Count: 105 Average Difference: -0.215 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 99 Average Difference: 0.805 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 101 Average Difference: 0.011 +/- 0.562 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.173 -0.376 RESID 4 (F): CA 61.056 61.056 60.711 0.345 RESID 4 (F): CB 39.377 39.377 39.448 -0.071 RESID 4 (F): H 8.185 8.185 7.686 0.499 RESID 5 (E): HA 3.762 3.762 4.548 -0.786 RESID 5 (E): CA 58.630 58.630 56.553 2.077 RESID 5 (E): CB 28.448 28.448 30.272 -1.824 RESID 5 (E): H 7.851 7.851 7.896 -0.045 RESID 6 (K): HA 3.870 3.870 4.490 -0.620 RESID 6 (K): CA 58.668 58.668 57.445 1.223 RESID 6 (K): CB 31.571 31.571 34.008 -2.437 RESID 6 (K): H 7.857 7.857 7.697 0.160 RESID 7 (Q): HA 3.859 3.859 4.126 -0.267 RESID 7 (Q): CA 57.900 57.900 58.164 -0.264 RESID 7 (Q): CB 27.345 27.345 28.964 -1.619 RESID 7 (Q): H 8.147 8.147 8.158 -0.011 RESID 8 (K): HA 3.451 3.451 4.355 -0.904 RESID 8 (K): CA 59.742 59.742 58.879 0.863 RESID 8 (K): CB 31.094 31.094 32.162 -1.068 RESID 8 (K): H 8.088 8.088 7.827 0.261 RESID 9 (E): HA 3.885 3.885 4.352 -0.467 RESID 9 (E): CA 58.412 58.412 58.424 -0.012 RESID 9 (E): CB 28.592 28.592 29.224 -0.632 RESID 9 (E): H 8.082 8.082 8.555 -0.473 RESID 10 (Q): HA 3.936 3.936 4.270 -0.334 RESID 10 (Q): CA 58.261 58.261 57.046 1.215 RESID 10 (Q): CB 27.478 27.478 28.814 -1.336 RESID 10 (Q): H 8.115 8.115 7.729 0.386 RESID 11 (G): CA 47.285 47.285 44.824 2.461 RESID 11 (G): H 8.306 8.306 7.798 0.508 RESID 12 (N): HA 4.344 4.344 4.911 -0.567 RESID 12 (N): CA 54.928 54.928 55.552 -0.624 RESID 12 (N): CB 36.428 36.428 38.828 -2.400 RESID 12 (N): H 8.516 8.516 7.968 0.548 RESID 13 (S): HA 4.071 4.071 4.409 -0.338 RESID 13 (S): CA 61.067 61.067 60.156 0.911 RESID 13 (S): CB 62.038 62.038 63.510 -1.472 RESID 13 (S): H 8.292 8.292 8.138 0.154 RESID 14 (L): HA 3.789 3.789 4.096 -0.307 RESID 14 (L): CA 57.578 57.578 57.318 0.260 RESID 14 (L): CB 40.268 40.268 41.520 -1.252 RESID 14 (L): H 7.906 7.906 7.675 0.231 RESID 15 (F): HA 3.452 3.452 4.362 -0.910 RESID 15 (F): CA 61.929 61.929 60.354 1.575 RESID 15 (F): CB 39.374 39.374 39.323 0.051 RESID 15 (F): H 8.761 8.761 8.155 0.606 RESID 16 (K): HA 3.830 3.830 4.090 -0.260 RESID 16 (K): CA 58.832 58.832 56.592 2.240 RESID 16 (K): CB 31.824 31.824 32.455 -0.630 RESID 16 (K): H 8.283 8.283 7.694 0.589 RESID 17 (Q): HA 4.016 4.016 4.219 -0.203 RESID 17 (Q): CA 55.409 55.409 56.691 -1.282 RESID 17 (Q): CB 29.972 29.972 29.314 0.658 RESID 17 (Q): H 7.205 7.205 7.538 -0.333 RESID 18 (G): CA 43.590 43.590 44.896 -1.306 RESID 18 (G): H 7.432 7.432 7.968 -0.536 RESID 19 (L): HA 4.140 4.140 4.543 -0.403 RESID 19 (L): CA 51.818 51.818 53.115 -1.298 RESID 19 (L): CB 38.032 38.032 40.979 -2.947 RESID 19 (L): H 7.400 7.400 7.209 0.191 RESID 20 (Y): HA 3.874 3.874 4.293 -0.419 RESID 20 (Y): CA 60.991 60.991 59.674 1.317 RESID 20 (Y): CB 37.343 37.343 37.534 -0.191 RESID 20 (Y): H 6.471 6.471 7.561 -1.090 RESID 21 (R): HA 3.649 3.649 4.326 -0.677 RESID 21 (R): CA 58.639 58.639 57.452 1.187 RESID 21 (R): CB 27.920 27.920 29.351 -1.431 RESID 21 (R): H 8.824 8.824 8.634 0.190 RESID 22 (E): HA 3.723 3.723 4.519 -0.796 RESID 22 (E): CA 59.653 59.653 56.033 3.620 RESID 22 (E): CB 27.626 27.626 30.420 -2.794 RESID 22 (E): H 9.162 9.162 7.934 1.228 RESID 23 (A): HA 3.502 3.502 4.557 -1.055 RESID 23 (A): CA 55.223 55.223 51.991 3.232 RESID 23 (A): CB 16.661 16.661 20.537 -3.876 RESID 23 (A): H 8.175 8.175 8.117 0.058 RESID 24 (V): HA 3.131 3.131 3.956 -0.825 RESID 24 (V): CA 67.992 67.992 64.141 3.850 RESID 24 (V): CB 30.527 30.527 32.956 -2.429 RESID 24 (V): H 8.104 8.104 7.601 0.503 RESID 25 (H): HA 4.250 4.250 4.250 0.000 RESID 25 (H): CA 59.103 59.103 59.821 -0.718 RESID 25 (H): CB 29.241 29.241 29.183 0.058 RESID 25 (H): H 7.151 7.151 8.786 -1.635 RESID 26 (C): HA 3.869 3.869 4.230 -0.361 RESID 26 (C): CA 62.417 62.417 59.315 3.102 RESID 26 (C): CB 25.995 25.995 26.018 -0.023 RESID 26 (C): H 7.127 7.127 8.186 -1.059 RESID 27 (Y): HA 4.278 4.278 4.560 -0.282 RESID 27 (Y): CA 57.449 57.449 56.911 0.538 RESID 27 (Y): CB 35.722 35.722 38.083 -2.361 RESID 27 (Y): H 8.349 8.349 7.469 0.880 RESID 28 (D): HA 4.281 4.281 4.372 -0.091 RESID 28 (D): CA 57.195 57.195 56.439 0.756 RESID 28 (D): CB 39.993 39.993 40.946 -0.953 RESID 28 (D): H 9.039 9.039 7.466 1.573 RESID 29 (Q): HA 3.828 3.828 3.991 -0.163 RESID 29 (Q): CA 57.354 57.354 58.589 -1.235 RESID 29 (Q): CB 27.411 27.411 27.902 -0.492 RESID 29 (Q): H 7.158 7.158 8.505 -1.347 RESID 30 (L): HA 3.793 3.793 3.814 -0.021 RESID 30 (L): CA 56.887 56.887 55.521 1.366 RESID 30 (L): CB 39.013 39.013 39.698 -0.685 RESID 30 (L): H 7.275 7.275 7.449 -0.174 RESID 31 (I): HA 3.123 3.123 4.130 -1.007 RESID 31 (I): CA 64.236 64.236 62.434 1.802 RESID 31 (I): CB 37.988 37.988 39.237 -1.249 RESID 31 (I): H 7.116 7.116 7.513 -0.397 RESID 32 (T): HA 3.595 3.595 4.391 -0.796 RESID 32 (T): CA 65.195 65.195 63.610 1.585 RESID 32 (T): CB 68.221 68.221 70.402 -2.181 RESID 32 (T): H 7.612 7.612 7.680 -0.068 RESID 33 (A): HA 4.014 4.014 4.402 -0.388 RESID 33 (A): CA 54.048 54.048 53.261 0.787 RESID 33 (A): CB 19.326 19.326 20.284 -0.958 RESID 33 (A): H 7.474 7.474 8.309 -0.835 RESID 34 (Q): HA 4.608 4.608 4.431 0.177 RESID 34 (Q): CB 29.500 29.500 27.607 1.893 RESID 34 (Q): H 7.800 7.800 8.037 -0.237 RESID 35 (P): HA 4.579 4.579 4.521 0.058 RESID 35 (P): CA 63.794 63.794 63.807 -0.013 RESID 35 (P): CB 31.466 31.466 31.985 -0.519 RESID 36 (Q): HA 3.074 3.074 3.231 -0.157 RESID 36 (Q): CA 53.509 53.509 56.452 -2.943 RESID 36 (Q): CB 26.480 26.480 27.483 -1.003 RESID 36 (Q): H 8.157 8.157 8.225 -0.068 RESID 37 (N): HA 4.894 4.894 5.053 -0.159 RESID 37 (N): CA 48.566 48.566 50.696 -2.130 RESID 37 (N): CB 39.206 39.206 41.298 -2.092 RESID 37 (N): H 7.607 7.607 7.101 0.506 RESID 38 (P): HA 4.365 4.365 4.616 -0.251 RESID 38 (P): CA 63.962 63.962 64.920 -0.958 RESID 38 (P): CB 32.142 32.142 32.171 -0.029 RESID 39 (V): HA 3.408 3.408 3.892 -0.484 RESID 39 (V): CA 65.809 65.809 64.988 0.821 RESID 39 (V): CB 31.405 31.405 31.693 -0.288 RESID 39 (V): H 8.046 8.046 8.050 -0.004 RESID 40 (G): CA 48.097 48.097 46.744 1.353 RESID 40 (G): H 7.179 7.179 7.956 -0.777 RESID 41 (Y): HA 3.681 3.681 4.792 -1.111 RESID 41 (Y): CA 60.760 60.760 55.896 4.864 RESID 41 (Y): CB 37.261 37.261 38.000 -0.739 RESID 41 (Y): H 6.239 6.239 7.743 -1.504 RESID 42 (S): HA 3.677 3.677 4.569 -0.892 RESID 42 (S): CA 60.490 60.490 57.977 2.513 RESID 42 (S): CB 63.130 63.130 63.635 -0.505 RESID 42 (S): H 7.655 7.655 7.609 0.046 RESID 43 (N): HA 3.737 3.737 4.429 -0.692 RESID 43 (N): CA 54.810 54.810 53.498 1.312 RESID 43 (N): CB 33.790 33.790 38.714 -4.924 RESID 43 (N): H 7.880 7.880 7.945 -0.065 RESID 44 (K): HA 3.680 3.680 4.085 -0.405 RESID 44 (K): CA 60.631 60.631 59.450 1.181 RESID 44 (K): CB 32.881 32.881 32.469 0.412 RESID 44 (K): H 7.899 7.899 7.787 0.112 RESID 45 (A): HA 3.671 3.671 4.109 -0.438 RESID 45 (A): CA 55.492 55.492 53.741 1.751 RESID 45 (A): CB 18.800 18.800 18.013 0.787 RESID 45 (A): H 8.355 8.355 8.423 -0.068 RESID 46 (M): HA 3.982 3.982 4.648 -0.666 RESID 46 (M): CA 57.400 57.400 54.821 2.579 RESID 46 (M): CB 32.464 32.464 34.257 -1.793 RESID 46 (M): H 7.288 7.288 7.212 0.076 RESID 47 (A): HA 4.009 4.009 4.373 -0.364 RESID 47 (A): CA 55.099 55.099 53.088 2.011 RESID 47 (A): CB 18.343 18.343 19.361 -1.018 RESID 47 (A): H 7.511 7.511 7.165 0.346 RESID 48 (L): HA 3.731 3.731 4.113 -0.382 RESID 48 (L): CA 57.358 57.358 56.748 0.610 RESID 48 (L): CB 40.440 40.440 43.284 -2.844 RESID 48 (L): H 8.337 8.337 8.047 0.290 RESID 49 (I): HA 3.084 3.084 3.096 -0.012 RESID 49 (I): CA 65.816 65.816 64.019 1.798 RESID 49 (I): CB 37.182 37.182 36.665 0.517 RESID 49 (I): H 8.210 8.210 7.596 0.614 RESID 50 (K): HA 3.649 3.649 4.016 -0.367 RESID 50 (K): CA 56.053 56.053 57.823 -1.770 RESID 50 (K): CB 28.625 28.625 31.538 -2.913 RESID 50 (K): H 7.042 7.042 8.135 -1.093 RESID 51 (L): HA 4.015 4.015 4.612 -0.597 RESID 51 (L): CA 54.387 54.387 54.682 -0.295 RESID 51 (L): CB 43.192 43.192 43.593 -0.400 RESID 51 (L): H 6.940 6.940 7.223 -0.283 RESID 52 (G): CA 44.130 44.130 45.329 -1.199 RESID 52 (G): H 7.478 7.478 7.755 -0.277 RESID 53 (E): HA 4.282 4.282 4.372 -0.090 RESID 53 (E): CA 53.077 53.077 55.029 -1.952 RESID 53 (E): CB 26.912 26.912 27.800 -0.888 RESID 53 (E): H 7.574 7.574 8.090 -0.516 RESID 54 (Y): HA 3.784 3.784 4.093 -0.309 RESID 54 (Y): CA 60.966 60.966 61.995 -1.030 RESID 54 (Y): CB 37.351 37.351 38.232 -0.881 RESID 54 (Y): H 6.775 6.775 8.336 -1.561 RESID 55 (T): HA 3.736 3.736 4.015 -0.279 RESID 55 (T): CA 66.526 66.526 66.335 0.191 RESID 55 (T): CB 67.280 67.280 68.311 -1.031 RESID 55 (T): H 8.439 8.439 8.521 -0.082 RESID 56 (Q): HA 3.994 3.994 4.359 -0.365 RESID 56 (Q): CA 58.469 58.469 57.764 0.705 RESID 56 (Q): CB 28.614 28.614 28.158 0.456 RESID 56 (Q): H 8.211 8.211 7.826 0.385 RESID 57 (A): HA 3.676 3.676 4.118 -0.442 RESID 57 (A): CA 54.841 54.841 55.002 -0.161 RESID 57 (A): CB 18.034 18.034 18.174 -0.140 RESID 57 (A): H 8.172 8.172 7.676 0.496 RESID 58 (I): HA 3.193 3.193 3.546 -0.353 RESID 58 (I): CA 66.031 66.031 65.545 0.486 RESID 58 (I): CB 38.064 38.064 37.778 0.286 RESID 58 (I): H 8.283 8.283 8.169 0.114 RESID 59 (Q): HA 3.726 3.726 4.024 -0.298 RESID 59 (Q): CA 58.242 58.242 58.751 -0.508 RESID 59 (Q): CB 27.488 27.488 28.493 -1.005 RESID 59 (Q): H 7.157 7.157 7.877 -0.720 RESID 60 (M): HA 4.466 4.466 4.400 0.066 RESID 60 (M): CA 56.520 56.520 58.351 -1.831 RESID 60 (M): CB 34.633 34.633 32.212 2.421 RESID 60 (M): H 8.088 8.088 7.733 0.355 RESID 61 (C): HA 3.921 3.921 4.183 -0.262 RESID 61 (C): CA 63.386 63.386 62.893 0.493 RESID 61 (C): CB 27.292 27.292 26.587 0.705 RESID 61 (C): H 8.384 8.384 8.424 -0.040 RESID 62 (Q): HA 3.717 3.717 3.996 -0.279 RESID 62 (Q): CA 58.400 58.400 58.379 0.021 RESID 62 (Q): CB 27.400 27.400 28.369 -0.969 RESID 62 (Q): H 8.274 8.274 8.089 0.185 RESID 63 (Q): HA 3.517 3.517 4.090 -0.573 RESID 63 (Q): CA 58.183 58.183 57.626 0.557 RESID 63 (Q): CB 27.937 27.937 28.747 -0.810 RESID 63 (Q): H 7.749 7.749 7.677 0.072 RESID 64 (G): CA 47.401 47.401 45.685 1.716 RESID 64 (G): H 8.029 8.029 7.614 0.415 RESID 65 (L): HA 3.910 3.910 4.031 -0.121 RESID 65 (L): CA 56.300 56.300 55.400 0.900 RESID 65 (L): CB 41.395 41.395 41.508 -0.113 RESID 65 (L): H 7.908 7.908 7.421 0.487 RESID 66 (R): HA 3.649 3.649 3.837 -0.188 RESID 66 (R): CA 57.624 57.624 57.011 0.613 RESID 66 (R): CB 28.748 28.748 29.522 -0.774 RESID 66 (R): H 6.974 6.974 7.002 -0.028 RESID 67 (Y): HA 4.709 4.709 4.647 0.062 RESID 67 (Y): CB 38.621 38.621 39.268 -0.647 RESID 67 (Y): H 7.069 7.069 7.404 -0.335 RESID 68 (T): HA 4.370 4.370 4.598 -0.228 RESID 68 (T): CA 59.524 59.524 61.435 -1.911 RESID 68 (T): CB 69.067 69.067 69.350 -0.283 RESID 68 (T): H 7.041 7.041 7.386 -0.345 RESID 69 (S): HA 4.317 4.317 4.376 -0.059 RESID 69 (S): CA 58.836 58.836 59.976 -1.140 RESID 69 (S): CB 63.332 63.332 62.742 0.590 RESID 70 (T): HA 4.321 4.321 4.452 -0.131 RESID 70 (T): CA 60.639 60.639 60.884 -0.245 RESID 70 (T): CB 69.491 69.491 70.384 -0.893 RESID 70 (T): H 7.816 7.816 7.238 0.578 RESID 71 (A): HA 3.999 3.999 4.189 -0.190 RESID 71 (A): CA 53.708 53.708 54.125 -0.417 RESID 71 (A): CB 18.000 18.000 18.793 -0.792 RESID 71 (A): H 8.433 8.433 8.775 -0.342 RESID 72 (E): HA 3.968 3.968 3.970 -0.002 RESID 72 (E): CA 57.354 57.354 57.747 -0.393 RESID 72 (E): CB 28.943 28.943 29.014 -0.070 RESID 72 (E): H 8.197 8.197 7.826 0.371 RESID 73 (H): HA 4.850 4.850 4.886 -0.036 RESID 73 (H): CA 55.123 55.123 54.748 0.375 RESID 73 (H): CB 30.987 30.987 30.366 0.621 RESID 73 (H): H 7.525 7.525 7.592 -0.067 RESID 74 (V): HA 3.510 3.510 3.687 -0.177 RESID 74 (V): CA 66.156 66.156 65.017 1.139 RESID 74 (V): CB 31.186 31.186 32.064 -0.878 RESID 74 (V): H 7.204 7.204 7.327 -0.123 RESID 75 (A): HA 4.101 4.101 4.184 -0.083 RESID 75 (A): CA 54.500 54.500 54.165 0.335 RESID 75 (A): CB 17.282 17.282 18.547 -1.265 RESID 75 (A): H 8.494 8.494 8.136 0.358 RESID 76 (I): HA 3.864 3.864 3.770 0.094 RESID 76 (I): CA 62.100 62.100 64.139 -2.039 RESID 76 (I): CB 37.072 37.072 37.559 -0.488 RESID 76 (I): H 7.972 7.972 7.886 0.086 RESID 77 (R): HA 3.734 3.734 4.066 -0.332 RESID 77 (R): CA 59.732 59.732 58.991 0.741 RESID 77 (R): CB 29.800 29.800 30.305 -0.505 RESID 77 (R): H 8.540 8.540 8.641 -0.101 RESID 78 (S): HA 4.096 4.096 4.559 -0.463 RESID 78 (S): CA 61.213 61.213 59.610 1.603 RESID 78 (S): CB 62.023 62.023 64.253 -2.230 RESID 78 (S): H 7.689 7.689 7.915 -0.226 RESID 79 (K): HA 3.998 3.998 4.404 -0.406 RESID 79 (K): CA 58.682 58.682 57.020 1.662 RESID 79 (K): CB 31.678 31.678 32.115 -0.437 RESID 79 (K): H 7.328 7.328 7.924 -0.596 RESID 80 (L): HA 3.699 3.699 4.281 -0.582 RESID 80 (L): CA 58.230 58.230 56.028 2.203 RESID 80 (L): CB 42.289 42.289 41.425 0.864 RESID 80 (L): H 8.470 8.470 7.885 0.585 RESID 81 (Q): HA 3.699 3.699 4.341 -0.642 RESID 81 (Q): CA 58.309 58.309 57.696 0.613 RESID 81 (Q): CB 27.518 27.518 30.127 -2.609 RESID 81 (Q): H 8.381 8.381 7.732 0.649 RESID 82 (Y): HA 4.130 4.130 4.386 -0.256 RESID 82 (Y): CA 60.304 60.304 61.651 -1.347 RESID 82 (Y): CB 37.712 37.712 38.517 -0.804 RESID 82 (Y): H 7.824 7.824 8.312 -0.488 RESID 83 (R): HA 3.709 3.709 3.902 -0.193 RESID 83 (R): CA 59.682 59.682 57.333 2.349 RESID 83 (R): CB 29.429 29.429 29.861 -0.432 RESID 83 (R): H 8.180 8.180 7.621 0.559 RESID 84 (L): HA 3.715 3.715 4.032 -0.317 RESID 84 (L): CA 58.135 58.135 57.771 0.364 RESID 84 (L): CB 41.274 41.274 41.770 -0.496 RESID 84 (L): H 8.215 8.215 8.172 0.043 RESID 85 (E): HA 3.720 3.720 4.094 -0.374 RESID 85 (E): CA 58.286 58.286 58.562 -0.276 RESID 85 (E): CB 28.528 28.528 29.710 -1.182 RESID 85 (E): H 7.620 7.620 8.316 -0.696 RESID 86 (L): HA 3.663 3.663 4.475 -0.812 RESID 86 (L): CA 57.238 57.238 54.731 2.507 RESID 86 (L): CB 41.900 41.900 42.771 -0.871 RESID 86 (L): H 8.034 8.034 7.263 0.771 RESID 87 (A): HA 3.694 3.694 4.025 -0.331 RESID 87 (A): CA 54.700 54.700 55.150 -0.450 RESID 87 (A): CB 18.314 18.314 18.591 -0.277 RESID 87 (A): H 8.166 8.166 8.175 -0.009 RESID 88 (Q): HA 3.731 3.731 4.137 -0.406 RESID 88 (Q): CA 58.273 58.273 56.861 1.412 RESID 88 (Q): CB 28.090 28.090 28.585 -0.496 RESID 88 (Q): H 8.568 8.568 7.824 0.744 RESID 89 (G): CA 45.466 45.466 45.054 0.412 RESID 89 (G): H 7.812 7.812 7.691 0.121 RESID 90 (A): HA 3.703 3.703 4.530 -0.827 RESID 90 (A): CA 52.478 52.478 52.411 0.067 RESID 90 (A): CB 16.691 16.691 19.872 -3.181 RESID 90 (A): H 7.135 7.135 7.491 -0.356 RESID 91 (V): HA 3.766 3.766 3.739 0.027 RESID 91 (V): CA 62.858 62.858 63.476 -0.618 RESID 91 (V): CB 31.648 31.648 32.283 -0.635 RESID 91 (V): H 7.126 7.126 7.596 -0.470 RESID 92 (G): CA 44.736 44.736 44.702 0.034 RESID 92 (G): H 7.880 7.880 8.235 -0.355 RESID 93 (S): HA 4.279 4.279 4.507 -0.228 RESID 93 (S): CA 57.702 57.702 59.006 -1.304 RESID 93 (S): CB 63.305 63.305 63.968 -0.663 RESID 93 (S): H 7.912 7.912 7.940 -0.028 RESID 94 (V): HA 3.956 3.956 4.245 -0.289 RESID 94 (V): CA 61.657 61.657 61.928 -0.271 RESID 94 (V): CB 31.967 31.967 31.735 0.232 RESID 94 (V): H 7.912 7.912 8.182 -0.270 RESID 95 (Q): HA 4.144 4.144 4.177 -0.033 RESID 95 (Q): CA 54.802 54.802 57.410 -2.608 RESID 95 (Q): CB 28.880 28.880 28.619 0.261 RESID 95 (Q): H 8.227 8.227 8.376 -0.149 RESID 96 (I): HA 4.113 4.113 4.674 -0.561 RESID 96 (I): CA 57.053 57.053 57.786 -0.733 RESID 96 (I): CB 40.083 40.083 38.724 1.359 RESID 96 (I): H 7.718 7.718 7.332 0.386 RESID 97 (P): HA 4.219 4.219 4.422 -0.203 RESID 97 (P): CA 62.447 62.447 63.601 -1.154 RESID 97 (P): CB 31.535 31.535 32.107 -0.572 RESID 98 (V): HA 3.870 3.870 4.356 -0.486 RESID 98 (V): CA 61.853 61.853 62.922 -1.069 RESID 98 (V): CB 32.192 32.192 31.906 0.286 RESID 98 (V): H 8.101 8.101 7.905 0.196 RESID 99 (V): HA 3.849 3.849 4.544 -0.695 RESID 99 (V): CA 61.812 61.812 62.492 -0.680 RESID 99 (V): CB 32.000 32.000 32.807 -0.807 RESID 99 (V): H 8.060 8.060 7.894 0.166 RESID 100 (E): HA 4.136 4.136 4.642 -0.506 RESID 100 (E): CA 55.528 55.528 56.633 -1.105 RESID 100 (E): CB 29.797 29.797 31.416 -1.619 RESID 100 (E): H 8.361 8.361 8.291 0.070 RESID 101 (V): HA 3.872 3.872 4.273 -0.401 RESID 101 (V): CA 61.631 61.631 62.032 -0.401 RESID 101 (V): CB 32.400 32.400 35.047 -2.647 RESID 101 (V): H 8.056 8.056 8.394 -0.338 RESID 102 (D): HA 4.355 4.355 4.694 -0.339 RESID 102 (D): CA 53.748 53.748 54.165 -0.417 RESID 102 (D): CB 40.455 40.455 41.527 -1.072 RESID 102 (D): H 8.182 8.182 8.495 -0.313 RESID 103 (E): HA 4.037 4.037 4.581 -0.544 RESID 103 (E): CA 55.437 55.437 55.300 0.137 RESID 103 (E): CB 29.852 29.852 30.581 -0.729 RESID 103 (E): H 8.059 8.059 7.951 0.108 RESID 104 (L): HA 4.294 4.294 4.502 -0.208 RESID 104 (L): CA 52.196 52.196 53.966 -1.770 RESID 104 (L): CB 40.990 40.990 41.631 -0.641 RESID 104 (L): H 8.093 8.093 8.212 -0.119 RESID 105 (P): HA 4.174 4.174 4.514 -0.340 RESID 105 (P): CA 62.294 62.294 63.051 -0.757 RESID 105 (P): CB 31.442 31.442 32.062 -0.620 RESID 106 (E): HA 3.959 3.959 4.218 -0.259 RESID 106 (E): CA 56.725 56.725 57.278 -0.553 RESID 106 (E): CB 29.294 29.294 29.104 0.190 RESID 106 (E): H 8.400 8.400 8.562 -0.162 RESID 107 (G): CA 44.648 44.648 44.773 -0.125 RESID 108 (Y): HA 4.193 4.193 4.476 -0.283 RESID 108 (Y): CA 57.802 57.802 56.012 1.790 RESID 108 (Y): CB 38.204 38.204 38.445 -0.241 RESID 108 (Y): H 7.696 7.696 7.632 0.064 RESID 109 (D): HA 4.312 4.312 4.521 -0.209 RESID 109 (D): CA 53.112 53.112 55.999 -2.887 RESID 109 (D): CB 40.552 40.552 40.039 0.513 RESID 109 (D): H 8.168 8.168 8.881 -0.713 RESID 110 (R): HA 4.015 4.015 4.468 -0.453 RESID 110 (R): CA 56.033 56.033 55.884 0.149 RESID 110 (R): CB 29.558 29.558 31.504 -1.946 RESID 110 (R): H 8.164 8.164 7.375 0.789 N HA C CA CB H RESID 5 (E): ----- -0.786 ----- 2.077 -1.824 -0.045 RESID 6 (K): ----- -0.620 ----- 1.223 -2.437 0.160 RESID 7 (Q): ----- -0.267 ----- -0.264 -1.619 -0.011 RESID 8 (K): ----- -0.904 ----- 0.863 -1.068 0.261 RESID 9 (E): ----- -0.467 ----- -0.012 -0.632 -0.473 RESID 10 (Q): ----- -0.334 ----- 1.215 -1.336 0.386 RESID 11 (G): ----- ----- ----- 2.461 ----- 0.508 RESID 12 (N): ----- -0.567 ----- -0.624 -2.400 0.548 RESID 13 (S): ----- -0.338 ----- 0.911 -1.472 0.154 RESID 14 (L): ----- -0.307 ----- 0.260 -1.252 0.231 RESID 15 (F): ----- -0.910 ----- 1.575 0.051 0.606 RESID 16 (K): ----- -0.260 ----- 2.240 -0.630 0.589 RESID 17 (Q): ----- -0.203 ----- -1.282 0.658 -0.333 RESID 18 (G): ----- ----- ----- -1.306 ----- -0.536 RESID 19 (L): ----- -0.403 ----- -1.298 -2.947 0.191 RESID 20 (Y): ----- -0.419 ----- 1.317 -0.191 -1.090 RESID 21 (R): ----- -0.677 ----- 1.187 -1.431 0.190 RESID 22 (E): ----- -0.796 ----- 3.620 -2.794 1.228 RESID 23 (A): ----- -1.055 ----- 3.232 -3.876 0.058 RESID 24 (V): ----- -0.825 ----- 3.850 -2.429 0.503 RESID 25 (H): ----- 0.000 ----- -0.718 0.058 -1.635 RESID 26 (C): ----- -0.361 ----- 3.102 -0.023 -1.059 RESID 27 (Y): ----- -0.282 ----- 0.538 -2.361 0.880 RESID 28 (D): ----- -0.091 ----- 0.756 -0.953 1.573 RESID 29 (Q): ----- -0.163 ----- -1.235 -0.492 -1.347 RESID 30 (L): ----- -0.021 ----- 1.366 -0.685 -0.174 RESID 31 (I): ----- -1.007 ----- 1.802 -1.249 -0.397 RESID 32 (T): ----- -0.796 ----- 1.585 -2.181 -0.068 RESID 33 (A): ----- -0.388 ----- 0.787 -0.958 -0.835 RESID 34 (Q): ----- 0.177 ----- ----- 1.893 -0.237 RESID 35 (P): ----- 0.058 ----- -0.013 -0.519 ----- RESID 36 (Q): ----- -0.157 ----- -2.943 -1.003 -0.068 RESID 37 (N): ----- -0.159 ----- -2.130 -2.092 0.506 RESID 38 (P): ----- -0.251 ----- -0.958 -0.029 ----- RESID 39 (V): ----- -0.484 ----- 0.821 -0.288 -0.004 RESID 40 (G): ----- ----- ----- 1.353 ----- -0.777 RESID 41 (Y): ----- -1.111 ----- 4.864 -0.739 -1.504 RESID 42 (S): ----- -0.892 ----- 2.513 -0.505 0.046 RESID 43 (N): ----- -0.692 ----- 1.312 -4.924 -0.065 RESID 44 (K): ----- -0.405 ----- 1.181 0.412 0.112 RESID 45 (A): ----- -0.438 ----- 1.751 0.787 -0.068 RESID 46 (M): ----- -0.666 ----- 2.579 -1.793 0.076 RESID 47 (A): ----- -0.364 ----- 2.011 -1.018 0.346 RESID 48 (L): ----- -0.382 ----- 0.610 -2.844 0.290 RESID 49 (I): ----- -0.012 ----- 1.798 0.517 0.614 RESID 50 (K): ----- -0.367 ----- -1.770 -2.913 -1.093 RESID 51 (L): ----- -0.597 ----- -0.295 -0.400 -0.283 RESID 52 (G): ----- ----- ----- -1.199 ----- -0.277 RESID 53 (E): ----- -0.090 ----- -1.952 -0.888 -0.516 RESID 54 (Y): ----- -0.309 ----- -1.030 -0.881 -1.561 RESID 55 (T): ----- -0.279 ----- 0.191 -1.031 -0.082 RESID 56 (Q): ----- -0.365 ----- 0.705 0.456 0.385 RESID 57 (A): ----- -0.442 ----- -0.161 -0.140 0.496 RESID 58 (I): ----- -0.353 ----- 0.486 0.286 0.114 RESID 59 (Q): ----- -0.298 ----- -0.508 -1.005 -0.720 RESID 60 (M): ----- 0.066 ----- -1.831 2.421 0.355 RESID 61 (C): ----- -0.262 ----- 0.493 0.705 -0.040 RESID 62 (Q): ----- -0.279 ----- 0.021 -0.969 0.185 RESID 63 (Q): ----- -0.573 ----- 0.557 -0.810 0.072 RESID 64 (G): ----- ----- ----- 1.716 ----- 0.415 RESID 65 (L): ----- -0.121 ----- 0.900 -0.113 0.487 RESID 66 (R): ----- -0.188 ----- 0.613 -0.774 -0.028 RESID 67 (Y): ----- 0.062 ----- ----- -0.647 -0.335 RESID 68 (T): ----- -0.228 ----- -1.911 -0.283 -0.345 RESID 69 (S): ----- -0.059 ----- -1.140 0.590 ----- RESID 70 (T): ----- -0.131 ----- -0.245 -0.893 0.578 RESID 71 (A): ----- -0.190 ----- -0.417 -0.792 -0.342 RESID 72 (E): ----- -0.002 ----- -0.393 -0.070 0.371 RESID 73 (H): ----- -0.036 ----- 0.375 0.621 -0.067 RESID 74 (V): ----- -0.177 ----- 1.139 -0.878 -0.123 RESID 75 (A): ----- -0.083 ----- 0.335 -1.265 0.358 RESID 76 (I): ----- 0.094 ----- -2.039 -0.488 0.086 RESID 77 (R): ----- -0.332 ----- 0.741 -0.505 -0.101 RESID 78 (S): ----- -0.463 ----- 1.603 -2.230 -0.226 RESID 79 (K): ----- -0.406 ----- 1.662 -0.437 -0.596 RESID 80 (L): ----- -0.582 ----- 2.203 0.864 0.585 RESID 81 (Q): ----- -0.642 ----- 0.613 -2.609 0.649 RESID 82 (Y): ----- -0.256 ----- -1.347 -0.804 -0.488 RESID 83 (R): ----- -0.193 ----- 2.349 -0.432 0.559 RESID 84 (L): ----- -0.317 ----- 0.364 -0.496 0.043 RESID 85 (E): ----- -0.374 ----- -0.276 -1.182 -0.696 RESID 86 (L): ----- -0.812 ----- 2.507 -0.871 0.771 RESID 87 (A): ----- -0.331 ----- -0.450 -0.277 -0.009 RESID 88 (Q): ----- -0.406 ----- 1.412 -0.496 0.744 RESID 89 (G): ----- ----- ----- 0.412 ----- 0.121 RESID 90 (A): ----- -0.827 ----- 0.067 -3.181 -0.356 RESID 91 (V): ----- 0.027 ----- -0.618 -0.635 -0.470 RESID 92 (G): ----- ----- ----- 0.034 ----- -0.355 RESID 93 (S): ----- -0.228 ----- -1.304 -0.663 -0.028 RESID 94 (V): ----- -0.289 ----- -0.271 0.232 -0.270 RESID 95 (Q): ----- -0.033 ----- -2.608 0.261 -0.149 RESID 96 (I): ----- -0.561 ----- -0.733 1.359 0.386 RESID 97 (P): ----- -0.203 ----- -1.154 -0.572 ----- RESID 98 (V): ----- -0.486 ----- -1.069 0.286 0.196 RESID 99 (V): ----- -0.695 ----- -0.680 -0.807 0.166 RESID 100 (E): ----- -0.506 ----- -1.105 -1.619 0.070 RESID 101 (V): ----- -0.401 ----- -0.401 -2.647 -0.338 RESID 102 (D): ----- -0.339 ----- -0.417 -1.072 -0.313 RESID 103 (E): ----- -0.544 ----- 0.137 -0.729 0.108 RESID 104 (L): ----- -0.208 ----- -1.770 -0.641 -0.119 RESID 105 (P): ----- -0.340 ----- -0.757 -0.620 ----- RESID 106 (E): ----- -0.259 ----- -0.553 0.190 -0.162 RESID 107 (G): ----- ----- ----- -0.125 ----- ----- RESID 108 (Y): ----- -0.283 ----- 1.790 -0.241 0.064 RESID 109 (D): ----- -0.209 ----- -2.887 0.513 -0.713 RESID 110 (R): ----- -0.453 ----- 0.149 -1.946 0.789 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 115 Average Difference: 0.387 +/- 0.297 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: 1.524 ppm Count: 105 Average Difference: -0.328 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.423 ppm Count: 99 Average Difference: 0.817 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 101 Average Difference: 0.022 +/- 0.558 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.727 -0.930 RESID 4 (F): CA 61.056 61.056 58.788 2.268 RESID 4 (F): CB 39.377 39.377 40.660 -1.283 RESID 4 (F): H 8.185 8.185 8.666 -0.481 RESID 5 (E): HA 3.762 3.762 4.397 -0.635 RESID 5 (E): CA 58.630 58.630 58.929 -0.299 RESID 5 (E): CB 28.448 28.448 29.542 -1.094 RESID 5 (E): H 7.851 7.851 8.708 -0.857 RESID 6 (K): HA 3.870 3.870 4.110 -0.240 RESID 6 (K): CA 58.668 58.668 58.623 0.045 RESID 6 (K): CB 31.571 31.571 31.678 -0.107 RESID 6 (K): H 7.857 7.857 8.268 -0.411 RESID 7 (Q): HA 3.859 3.859 4.082 -0.223 RESID 7 (Q): CA 57.900 57.900 58.042 -0.142 RESID 7 (Q): CB 27.345 27.345 28.389 -1.044 RESID 7 (Q): H 8.147 8.147 8.100 0.047 RESID 8 (K): HA 3.451 3.451 4.613 -1.162 RESID 8 (K): CA 59.742 59.742 57.300 2.442 RESID 8 (K): CB 31.094 31.094 33.135 -2.041 RESID 8 (K): H 8.088 8.088 7.483 0.605 RESID 9 (E): HA 3.885 3.885 4.521 -0.636 RESID 9 (E): CA 58.412 58.412 57.202 1.210 RESID 9 (E): CB 28.592 28.592 29.605 -1.014 RESID 9 (E): H 8.082 8.082 8.023 0.059 RESID 10 (Q): HA 3.936 3.936 4.489 -0.553 RESID 10 (Q): CA 58.261 58.261 55.897 2.364 RESID 10 (Q): CB 27.478 27.478 29.716 -2.238 RESID 10 (Q): H 8.115 8.115 7.658 0.457 RESID 11 (G): CA 47.285 47.285 44.230 3.055 RESID 11 (G): H 8.306 8.306 8.336 -0.030 RESID 12 (N): HA 4.344 4.344 4.857 -0.513 RESID 12 (N): CA 54.928 54.928 55.020 -0.092 RESID 12 (N): CB 36.428 36.428 37.805 -1.377 RESID 12 (N): H 8.516 8.516 8.587 -0.071 RESID 13 (S): HA 4.071 4.071 4.421 -0.350 RESID 13 (S): CA 61.067 61.067 59.420 1.647 RESID 13 (S): CB 62.038 62.038 63.566 -1.528 RESID 13 (S): H 8.292 8.292 8.187 0.105 RESID 14 (L): HA 3.789 3.789 4.055 -0.266 RESID 14 (L): CA 57.578 57.578 57.129 0.449 RESID 14 (L): CB 40.268 40.268 41.687 -1.419 RESID 14 (L): H 7.906 7.906 7.664 0.242 RESID 15 (F): HA 3.452 3.452 4.336 -0.884 RESID 15 (F): CA 61.929 61.929 60.184 1.746 RESID 15 (F): CB 39.374 39.374 39.378 -0.004 RESID 15 (F): H 8.761 8.761 8.159 0.602 RESID 16 (K): HA 3.830 3.830 4.193 -0.363 RESID 16 (K): CA 58.832 58.832 56.237 2.595 RESID 16 (K): CB 31.824 31.824 32.615 -0.791 RESID 16 (K): H 8.283 8.283 7.602 0.681 RESID 17 (Q): HA 4.016 4.016 4.187 -0.171 RESID 17 (Q): CA 55.409 55.409 56.636 -1.227 RESID 17 (Q): CB 29.972 29.972 29.119 0.854 RESID 17 (Q): H 7.205 7.205 7.473 -0.268 RESID 18 (G): CA 43.590 43.590 44.866 -1.276 RESID 18 (G): H 7.432 7.432 7.993 -0.561 RESID 19 (L): HA 4.140 4.140 4.573 -0.433 RESID 19 (L): CA 51.818 51.818 53.002 -1.184 RESID 19 (L): CB 38.032 38.032 40.916 -2.884 RESID 19 (L): H 7.400 7.400 7.163 0.237 RESID 20 (Y): HA 3.874 3.874 4.183 -0.309 RESID 20 (Y): CA 60.991 60.991 61.010 -0.019 RESID 20 (Y): CB 37.343 37.343 37.830 -0.486 RESID 20 (Y): H 6.471 6.471 7.592 -1.121 RESID 21 (R): HA 3.649 3.649 4.009 -0.360 RESID 21 (R): CA 58.639 58.639 58.899 -0.260 RESID 21 (R): CB 27.920 27.920 29.696 -1.776 RESID 21 (R): H 8.824 8.824 8.411 0.413 RESID 22 (E): HA 3.723 3.723 4.330 -0.607 RESID 22 (E): CA 59.653 59.653 58.257 1.396 RESID 22 (E): CB 27.626 27.626 29.493 -1.867 RESID 22 (E): H 9.162 9.162 8.330 0.832 RESID 23 (A): HA 3.502 3.502 3.777 -0.275 RESID 23 (A): CA 55.223 55.223 53.848 1.375 RESID 23 (A): CB 16.661 16.661 18.217 -1.556 RESID 23 (A): H 8.175 8.175 7.390 0.785 RESID 24 (V): HA 3.131 3.131 3.658 -0.527 RESID 24 (V): CA 67.992 67.992 66.399 1.593 RESID 24 (V): CB 30.527 30.527 31.816 -1.289 RESID 24 (V): H 8.104 8.104 7.379 0.725 RESID 25 (H): HA 4.250 4.250 4.399 -0.149 RESID 25 (H): CA 59.103 59.103 58.263 0.840 RESID 25 (H): CB 29.241 29.241 28.712 0.529 RESID 25 (H): H 7.151 7.151 7.511 -0.360 RESID 26 (C): HA 3.869 3.869 3.975 -0.106 RESID 26 (C): CA 62.417 62.417 61.530 0.887 RESID 26 (C): CB 25.995 25.995 27.016 -1.021 RESID 26 (C): H 7.127 7.127 6.963 0.164 RESID 27 (Y): HA 4.278 4.278 4.537 -0.259 RESID 27 (Y): CA 57.449 57.449 56.710 0.739 RESID 27 (Y): CB 35.722 35.722 38.305 -2.583 RESID 27 (Y): H 8.349 8.349 7.578 0.771 RESID 28 (D): HA 4.281 4.281 4.373 -0.092 RESID 28 (D): CA 57.195 57.195 56.688 0.507 RESID 28 (D): CB 39.993 39.993 40.989 -0.996 RESID 28 (D): H 9.039 9.039 7.708 1.331 RESID 29 (Q): HA 3.828 3.828 4.104 -0.276 RESID 29 (Q): CA 57.354 57.354 57.995 -0.641 RESID 29 (Q): CB 27.411 27.411 27.802 -0.391 RESID 29 (Q): H 7.158 7.158 8.182 -1.024 RESID 30 (L): HA 3.793 3.793 3.954 -0.161 RESID 30 (L): CA 56.887 56.887 56.216 0.671 RESID 30 (L): CB 39.013 39.013 41.616 -2.603 RESID 30 (L): H 7.275 7.275 7.241 0.034 RESID 31 (I): HA 3.123 3.123 3.790 -0.667 RESID 31 (I): CA 64.236 64.236 63.746 0.490 RESID 31 (I): CB 37.988 37.988 37.776 0.212 RESID 31 (I): H 7.116 7.116 7.533 -0.417 RESID 32 (T): HA 3.595 3.595 4.366 -0.771 RESID 32 (T): CA 65.195 65.195 63.485 1.710 RESID 32 (T): CB 68.221 68.221 69.536 -1.315 RESID 32 (T): H 7.612 7.612 7.548 0.064 RESID 33 (A): HA 4.014 4.014 4.332 -0.318 RESID 33 (A): CA 54.048 54.048 53.647 0.401 RESID 33 (A): CB 19.326 19.326 20.050 -0.724 RESID 33 (A): H 7.474 7.474 7.704 -0.230 RESID 34 (Q): HA 4.608 4.608 4.511 0.097 RESID 34 (Q): CB 29.500 29.500 28.200 1.300 RESID 34 (Q): H 7.800 7.800 7.973 -0.173 RESID 35 (P): HA 4.579 4.579 4.230 0.349 RESID 35 (P): CA 63.794 63.794 64.121 -0.327 RESID 35 (P): CB 31.466 31.466 31.947 -0.481 RESID 36 (Q): HA 3.074 3.074 3.217 -0.143 RESID 36 (Q): CA 53.509 53.509 56.246 -2.737 RESID 36 (Q): CB 26.480 26.480 27.085 -0.605 RESID 36 (Q): H 8.157 8.157 8.401 -0.244 RESID 37 (N): HA 4.894 4.894 5.020 -0.126 RESID 37 (N): CA 48.566 48.566 50.704 -2.138 RESID 37 (N): CB 39.206 39.206 41.189 -1.983 RESID 37 (N): H 7.607 7.607 7.077 0.530 RESID 38 (P): HA 4.365 4.365 4.686 -0.321 RESID 38 (P): CA 63.962 63.962 64.651 -0.689 RESID 38 (P): CB 32.142 32.142 32.199 -0.057 RESID 39 (V): HA 3.408 3.408 3.876 -0.468 RESID 39 (V): CA 65.809 65.809 64.359 1.450 RESID 39 (V): CB 31.405 31.405 31.482 -0.077 RESID 39 (V): H 8.046 8.046 8.063 -0.017 RESID 40 (G): CA 48.097 48.097 46.541 1.556 RESID 40 (G): H 7.179 7.179 7.989 -0.810 RESID 41 (Y): HA 3.681 3.681 4.829 -1.148 RESID 41 (Y): CA 60.760 60.760 55.948 4.812 RESID 41 (Y): CB 37.261 37.261 37.999 -0.738 RESID 41 (Y): H 6.239 6.239 7.720 -1.481 RESID 42 (S): HA 3.677 3.677 4.610 -0.933 RESID 42 (S): CA 60.490 60.490 57.700 2.790 RESID 42 (S): CB 63.130 63.130 63.743 -0.613 RESID 42 (S): H 7.655 7.655 7.732 -0.077 RESID 43 (N): HA 3.737 3.737 4.407 -0.670 RESID 43 (N): CA 54.810 54.810 53.656 1.154 RESID 43 (N): CB 33.790 33.790 38.734 -4.944 RESID 43 (N): H 7.880 7.880 8.051 -0.171 RESID 44 (K): HA 3.680 3.680 4.237 -0.557 RESID 44 (K): CA 60.631 60.631 59.683 0.948 RESID 44 (K): CB 32.881 32.881 32.685 0.196 RESID 44 (K): H 7.899 7.899 8.047 -0.148 RESID 45 (A): HA 3.671 3.671 4.210 -0.539 RESID 45 (A): CA 55.492 55.492 53.803 1.689 RESID 45 (A): CB 18.800 18.800 18.412 0.388 RESID 45 (A): H 8.355 8.355 8.551 -0.196 RESID 46 (M): HA 3.982 3.982 4.556 -0.574 RESID 46 (M): CA 57.400 57.400 54.543 2.857 RESID 46 (M): CB 32.464 32.464 33.823 -1.359 RESID 46 (M): H 7.288 7.288 7.128 0.160 RESID 47 (A): HA 4.009 4.009 4.527 -0.518 RESID 47 (A): CA 55.099 55.099 52.749 2.350 RESID 47 (A): CB 18.343 18.343 20.506 -2.163 RESID 47 (A): H 7.511 7.511 7.647 -0.136 RESID 48 (L): HA 3.731 3.731 4.082 -0.351 RESID 48 (L): CA 57.358 57.358 57.196 0.162 RESID 48 (L): CB 40.440 40.440 42.751 -2.311 RESID 48 (L): H 8.337 8.337 7.980 0.357 RESID 49 (I): HA 3.084 3.084 3.032 0.052 RESID 49 (I): CA 65.816 65.816 64.223 1.593 RESID 49 (I): CB 37.182 37.182 37.183 -0.001 RESID 49 (I): H 8.210 8.210 7.847 0.363 RESID 50 (K): HA 3.649 3.649 3.980 -0.331 RESID 50 (K): CA 56.053 56.053 57.726 -1.673 RESID 50 (K): CB 28.625 28.625 31.603 -2.978 RESID 50 (K): H 7.042 7.042 8.078 -1.036 RESID 51 (L): HA 4.015 4.015 4.582 -0.567 RESID 51 (L): CA 54.387 54.387 54.609 -0.222 RESID 51 (L): CB 43.192 43.192 43.444 -0.252 RESID 51 (L): H 6.940 6.940 7.211 -0.271 RESID 52 (G): CA 44.130 44.130 45.353 -1.223 RESID 52 (G): H 7.478 7.478 7.424 0.054 RESID 53 (E): HA 4.282 4.282 4.363 -0.081 RESID 53 (E): CA 53.077 53.077 54.522 -1.445 RESID 53 (E): CB 26.912 26.912 27.582 -0.670 RESID 53 (E): H 7.574 7.574 7.929 -0.355 RESID 54 (Y): HA 3.784 3.784 4.110 -0.326 RESID 54 (Y): CA 60.966 60.966 62.013 -1.047 RESID 54 (Y): CB 37.351 37.351 37.953 -0.602 RESID 54 (Y): H 6.775 6.775 8.115 -1.340 RESID 55 (T): HA 3.736 3.736 3.987 -0.251 RESID 55 (T): CA 66.526 66.526 65.792 0.734 RESID 55 (T): CB 67.280 67.280 68.334 -1.054 RESID 55 (T): H 8.439 8.439 8.556 -0.117 RESID 56 (Q): HA 3.994 3.994 4.464 -0.470 RESID 56 (Q): CA 58.469 58.469 56.780 1.689 RESID 56 (Q): CB 28.614 28.614 29.369 -0.755 RESID 56 (Q): H 8.211 8.211 8.077 0.134 RESID 57 (A): HA 3.676 3.676 4.295 -0.619 RESID 57 (A): CA 54.841 54.841 54.618 0.223 RESID 57 (A): CB 18.034 18.034 19.356 -1.322 RESID 57 (A): H 8.172 8.172 7.533 0.639 RESID 58 (I): HA 3.193 3.193 3.676 -0.483 RESID 58 (I): CA 66.031 66.031 65.297 0.734 RESID 58 (I): CB 38.064 38.064 37.913 0.150 RESID 58 (I): H 8.283 8.283 8.218 0.065 RESID 59 (Q): HA 3.726 3.726 4.234 -0.508 RESID 59 (Q): CA 58.242 58.242 57.175 1.067 RESID 59 (Q): CB 27.488 27.488 28.183 -0.695 RESID 59 (Q): H 7.157 7.157 8.435 -1.278 RESID 60 (M): HA 4.466 4.466 4.863 -0.397 RESID 60 (M): CA 56.520 56.520 55.950 0.570 RESID 60 (M): CB 34.633 34.633 34.641 -0.008 RESID 60 (M): H 8.088 8.088 7.729 0.359 RESID 61 (C): HA 3.921 3.921 4.176 -0.255 RESID 61 (C): CA 63.386 63.386 63.538 -0.152 RESID 61 (C): CB 27.292 27.292 27.611 -0.319 RESID 61 (C): H 8.384 8.384 8.571 -0.187 RESID 62 (Q): HA 3.717 3.717 4.081 -0.364 RESID 62 (Q): CA 58.400 58.400 57.561 0.839 RESID 62 (Q): CB 27.400 27.400 28.139 -0.739 RESID 62 (Q): H 8.274 8.274 7.782 0.492 RESID 63 (Q): HA 3.517 3.517 4.245 -0.728 RESID 63 (Q): CA 58.183 58.183 55.403 2.780 RESID 63 (Q): CB 27.937 27.937 29.198 -1.261 RESID 63 (Q): H 7.749 7.749 7.418 0.331 RESID 64 (G): CA 47.401 47.401 44.895 2.506 RESID 64 (G): H 8.029 8.029 7.278 0.751 RESID 65 (L): HA 3.910 3.910 3.976 -0.066 RESID 65 (L): CA 56.300 56.300 55.993 0.307 RESID 65 (L): CB 41.395 41.395 41.653 -0.258 RESID 65 (L): H 7.908 7.908 7.397 0.511 RESID 66 (R): HA 3.649 3.649 3.873 -0.224 RESID 66 (R): CA 57.624 57.624 56.863 0.761 RESID 66 (R): CB 28.748 28.748 29.298 -0.550 RESID 66 (R): H 6.974 6.974 7.829 -0.855 RESID 67 (Y): HA 4.709 4.709 4.662 0.047 RESID 67 (Y): CB 38.621 38.621 40.124 -1.503 RESID 67 (Y): H 7.069 7.069 7.669 -0.600 RESID 68 (T): HA 4.370 4.370 4.566 -0.196 RESID 68 (T): CA 59.524 59.524 60.876 -1.352 RESID 68 (T): CB 69.067 69.067 68.972 0.095 RESID 68 (T): H 7.041 7.041 7.601 -0.560 RESID 69 (S): HA 4.317 4.317 4.367 -0.050 RESID 69 (S): CA 58.836 58.836 60.367 -1.531 RESID 69 (S): CB 63.332 63.332 62.680 0.652 RESID 70 (T): HA 4.321 4.321 4.505 -0.184 RESID 70 (T): CA 60.639 60.639 60.591 0.048 RESID 70 (T): CB 69.491 69.491 70.308 -0.817 RESID 70 (T): H 7.816 7.816 7.133 0.683 RESID 71 (A): HA 3.999 3.999 4.182 -0.183 RESID 71 (A): CA 53.708 53.708 54.155 -0.447 RESID 71 (A): CB 18.000 18.000 18.575 -0.575 RESID 71 (A): H 8.433 8.433 8.803 -0.370 RESID 72 (E): HA 3.968 3.968 3.968 0.000 RESID 72 (E): CA 57.354 57.354 57.770 -0.416 RESID 72 (E): CB 28.943 28.943 29.098 -0.155 RESID 72 (E): H 8.197 8.197 7.833 0.364 RESID 73 (H): HA 4.850 4.850 4.886 -0.036 RESID 73 (H): CA 55.123 55.123 54.678 0.445 RESID 73 (H): CB 30.987 30.987 30.195 0.792 RESID 73 (H): H 7.525 7.525 7.678 -0.153 RESID 74 (V): HA 3.510 3.510 3.721 -0.211 RESID 74 (V): CA 66.156 66.156 65.367 0.789 RESID 74 (V): CB 31.186 31.186 32.076 -0.890 RESID 74 (V): H 7.204 7.204 7.395 -0.191 RESID 75 (A): HA 4.101 4.101 4.119 -0.018 RESID 75 (A): CA 54.500 54.500 54.669 -0.169 RESID 75 (A): CB 17.282 17.282 18.638 -1.356 RESID 75 (A): H 8.494 8.494 8.186 0.308 RESID 76 (I): HA 3.864 3.864 3.745 0.119 RESID 76 (I): CA 62.100 62.100 64.039 -1.939 RESID 76 (I): CB 37.072 37.072 37.431 -0.359 RESID 76 (I): H 7.972 7.972 7.780 0.192 RESID 77 (R): HA 3.734 3.734 4.069 -0.335 RESID 77 (R): CA 59.732 59.732 58.763 0.969 RESID 77 (R): CB 29.800 29.800 30.369 -0.569 RESID 77 (R): H 8.540 8.540 8.581 -0.041 RESID 78 (S): HA 4.096 4.096 4.606 -0.510 RESID 78 (S): CA 61.213 61.213 59.121 2.092 RESID 78 (S): CB 62.023 62.023 65.201 -3.178 RESID 78 (S): H 7.689 7.689 8.000 -0.311 RESID 79 (K): HA 3.998 3.998 4.314 -0.316 RESID 79 (K): CA 58.682 58.682 57.897 0.785 RESID 79 (K): CB 31.678 31.678 32.380 -0.702 RESID 79 (K): H 7.328 7.328 8.073 -0.745 RESID 80 (L): HA 3.699 3.699 4.274 -0.575 RESID 80 (L): CA 58.230 58.230 57.273 0.957 RESID 80 (L): CB 42.289 42.289 41.631 0.658 RESID 80 (L): H 8.470 8.470 7.964 0.506 RESID 81 (Q): HA 3.699 3.699 4.049 -0.350 RESID 81 (Q): CA 58.309 58.309 58.614 -0.305 RESID 81 (Q): CB 27.518 27.518 28.190 -0.672 RESID 81 (Q): H 8.381 8.381 8.191 0.190 RESID 82 (Y): HA 4.130 4.130 4.239 -0.109 RESID 82 (Y): CA 60.304 60.304 61.272 -0.968 RESID 82 (Y): CB 37.712 37.712 38.490 -0.778 RESID 82 (Y): H 7.824 7.824 7.925 -0.101 RESID 83 (R): HA 3.709 3.709 4.194 -0.485 RESID 83 (R): CA 59.682 59.682 56.705 2.977 RESID 83 (R): CB 29.429 29.429 30.496 -1.067 RESID 83 (R): H 8.180 8.180 7.882 0.298 RESID 84 (L): HA 3.715 3.715 4.153 -0.438 RESID 84 (L): CA 58.135 58.135 57.628 0.507 RESID 84 (L): CB 41.274 41.274 41.972 -0.698 RESID 84 (L): H 8.215 8.215 7.974 0.241 RESID 85 (E): HA 3.720 3.720 4.196 -0.476 RESID 85 (E): CA 58.286 58.286 57.770 0.516 RESID 85 (E): CB 28.528 28.528 29.800 -1.272 RESID 85 (E): H 7.620 7.620 8.004 -0.384 RESID 86 (L): HA 3.663 3.663 4.436 -0.773 RESID 86 (L): CA 57.238 57.238 54.733 2.505 RESID 86 (L): CB 41.900 41.900 43.757 -1.857 RESID 86 (L): H 8.034 8.034 7.256 0.778 RESID 87 (A): HA 3.694 3.694 3.896 -0.202 RESID 87 (A): CA 54.700 54.700 55.140 -0.440 RESID 87 (A): CB 18.314 18.314 18.540 -0.226 RESID 87 (A): H 8.166 8.166 8.439 -0.273 RESID 88 (Q): HA 3.731 3.731 4.115 -0.384 RESID 88 (Q): CA 58.273 58.273 56.534 1.739 RESID 88 (Q): CB 28.090 28.090 28.586 -0.496 RESID 88 (Q): H 8.568 8.568 7.924 0.644 RESID 89 (G): CA 45.466 45.466 45.061 0.405 RESID 89 (G): H 7.812 7.812 7.496 0.316 RESID 90 (A): HA 3.703 3.703 4.689 -0.986 RESID 90 (A): CA 52.478 52.478 52.521 -0.043 RESID 90 (A): CB 16.691 16.691 20.048 -3.357 RESID 90 (A): H 7.135 7.135 7.495 -0.360 RESID 91 (V): HA 3.766 3.766 3.858 -0.092 RESID 91 (V): CA 62.858 62.858 63.820 -0.962 RESID 91 (V): CB 31.648 31.648 32.345 -0.697 RESID 91 (V): H 7.126 7.126 7.807 -0.681 RESID 92 (G): CA 44.736 44.736 44.721 0.015 RESID 92 (G): H 7.880 7.880 8.115 -0.235 RESID 93 (S): HA 4.279 4.279 4.582 -0.303 RESID 93 (S): CA 57.702 57.702 57.488 0.214 RESID 93 (S): CB 63.305 63.305 65.679 -2.374 RESID 93 (S): H 7.912 7.912 7.533 0.379 RESID 94 (V): HA 3.956 3.956 4.289 -0.333 RESID 94 (V): CA 61.657 61.657 62.888 -1.231 RESID 94 (V): CB 31.967 31.967 31.989 -0.022 RESID 94 (V): H 7.912 7.912 8.381 -0.469 RESID 95 (Q): HA 4.144 4.144 4.546 -0.402 RESID 95 (Q): CA 54.802 54.802 56.284 -1.482 RESID 95 (Q): CB 28.880 28.880 29.683 -0.803 RESID 95 (Q): H 8.227 8.227 8.898 -0.671 RESID 96 (I): HA 4.113 4.113 4.591 -0.478 RESID 96 (I): CA 57.053 57.053 59.809 -2.756 RESID 96 (I): CB 40.083 40.083 37.278 2.805 RESID 96 (I): H 7.718 7.718 7.698 0.020 RESID 97 (P): HA 4.219 4.219 4.585 -0.366 RESID 97 (P): CA 62.447 62.447 63.359 -0.912 RESID 97 (P): CB 31.535 31.535 32.647 -1.112 RESID 98 (V): HA 3.870 3.870 4.216 -0.346 RESID 98 (V): CA 61.853 61.853 62.361 -0.508 RESID 98 (V): CB 32.192 32.192 32.497 -0.305 RESID 98 (V): H 8.101 8.101 8.029 0.072 RESID 99 (V): HA 3.849 3.849 3.798 0.051 RESID 99 (V): CA 61.812 61.812 63.717 -1.905 RESID 99 (V): CB 32.000 32.000 30.375 1.625 RESID 99 (V): H 8.060 8.060 7.952 0.108 RESID 100 (E): HA 4.136 4.136 4.203 -0.067 RESID 100 (E): CA 55.528 55.528 56.508 -0.980 RESID 100 (E): CB 29.797 29.797 30.514 -0.717 RESID 100 (E): H 8.361 8.361 8.394 -0.033 RESID 101 (V): HA 3.872 3.872 4.451 -0.579 RESID 101 (V): CA 61.631 61.631 61.535 0.096 RESID 101 (V): CB 32.400 32.400 34.756 -2.356 RESID 101 (V): H 8.056 8.056 8.623 -0.567 RESID 102 (D): HA 4.355 4.355 5.075 -0.720 RESID 102 (D): CA 53.748 53.748 53.815 -0.067 RESID 102 (D): CB 40.455 40.455 43.734 -3.279 RESID 102 (D): H 8.182 8.182 8.630 -0.448 RESID 103 (E): HA 4.037 4.037 4.932 -0.895 RESID 103 (E): CA 55.437 55.437 55.204 0.233 RESID 103 (E): CB 29.852 29.852 32.255 -2.403 RESID 103 (E): H 8.059 8.059 8.520 -0.461 RESID 104 (L): HA 4.294 4.294 4.905 -0.611 RESID 104 (L): CA 52.196 52.196 52.629 -0.433 RESID 104 (L): CB 40.990 40.990 41.569 -0.579 RESID 104 (L): H 8.093 8.093 8.183 -0.090 RESID 105 (P): HA 4.174 4.174 4.413 -0.239 RESID 105 (P): CA 62.294 62.294 62.758 -0.464 RESID 105 (P): CB 31.442 31.442 31.041 0.401 RESID 106 (E): HA 3.959 3.959 4.124 -0.165 RESID 106 (E): CA 56.725 56.725 56.683 0.042 RESID 106 (E): CB 29.294 29.294 29.246 0.048 RESID 106 (E): H 8.400 8.400 7.781 0.619 RESID 107 (G): CA 44.648 44.648 45.142 -0.494 RESID 108 (Y): HA 4.193 4.193 4.009 0.184 RESID 108 (Y): CA 57.802 57.802 57.879 -0.077 RESID 108 (Y): CB 38.204 38.204 36.949 1.255 RESID 108 (Y): H 7.696 7.696 7.760 -0.064 RESID 109 (D): HA 4.312 4.312 4.566 -0.254 RESID 109 (D): CA 53.112 53.112 53.598 -0.486 RESID 109 (D): CB 40.552 40.552 40.720 -0.168 RESID 109 (D): H 8.168 8.168 8.640 -0.472 RESID 110 (R): HA 4.015 4.015 3.506 0.509 RESID 110 (R): CA 56.033 56.033 57.298 -1.266 RESID 110 (R): CB 29.558 29.558 27.863 1.695 RESID 110 (R): H 8.164 8.164 7.579 0.585 N HA C CA CB H RESID 5 (E): ----- -0.635 ----- -0.299 -1.094 -0.857 RESID 6 (K): ----- -0.240 ----- 0.045 -0.107 -0.411 RESID 7 (Q): ----- -0.223 ----- -0.142 -1.044 0.047 RESID 8 (K): ----- -1.162 ----- 2.442 -2.041 0.605 RESID 9 (E): ----- -0.636 ----- 1.210 -1.014 0.059 RESID 10 (Q): ----- -0.553 ----- 2.364 -2.238 0.457 RESID 11 (G): ----- ----- ----- 3.055 ----- -0.030 RESID 12 (N): ----- -0.513 ----- -0.092 -1.377 -0.071 RESID 13 (S): ----- -0.350 ----- 1.647 -1.528 0.105 RESID 14 (L): ----- -0.266 ----- 0.449 -1.419 0.242 RESID 15 (F): ----- -0.884 ----- 1.746 -0.004 0.602 RESID 16 (K): ----- -0.363 ----- 2.595 -0.791 0.681 RESID 17 (Q): ----- -0.171 ----- -1.227 0.854 -0.268 RESID 18 (G): ----- ----- ----- -1.276 ----- -0.561 RESID 19 (L): ----- -0.433 ----- -1.184 -2.884 0.237 RESID 20 (Y): ----- -0.309 ----- -0.019 -0.486 -1.121 RESID 21 (R): ----- -0.360 ----- -0.260 -1.776 0.413 RESID 22 (E): ----- -0.607 ----- 1.396 -1.867 0.832 RESID 23 (A): ----- -0.275 ----- 1.375 -1.556 0.785 RESID 24 (V): ----- -0.527 ----- 1.593 -1.289 0.725 RESID 25 (H): ----- -0.149 ----- 0.840 0.529 -0.360 RESID 26 (C): ----- -0.106 ----- 0.887 -1.021 0.164 RESID 27 (Y): ----- -0.259 ----- 0.739 -2.583 0.771 RESID 28 (D): ----- -0.092 ----- 0.507 -0.996 1.331 RESID 29 (Q): ----- -0.276 ----- -0.641 -0.391 -1.024 RESID 30 (L): ----- -0.161 ----- 0.671 -2.603 0.034 RESID 31 (I): ----- -0.667 ----- 0.490 0.212 -0.417 RESID 32 (T): ----- -0.771 ----- 1.710 -1.315 0.064 RESID 33 (A): ----- -0.318 ----- 0.401 -0.724 -0.230 RESID 34 (Q): ----- 0.097 ----- ----- 1.300 -0.173 RESID 35 (P): ----- 0.349 ----- -0.327 -0.481 ----- RESID 36 (Q): ----- -0.143 ----- -2.737 -0.605 -0.244 RESID 37 (N): ----- -0.126 ----- -2.138 -1.983 0.530 RESID 38 (P): ----- -0.321 ----- -0.689 -0.057 ----- RESID 39 (V): ----- -0.468 ----- 1.450 -0.077 -0.017 RESID 40 (G): ----- ----- ----- 1.556 ----- -0.810 RESID 41 (Y): ----- -1.148 ----- 4.812 -0.738 -1.481 RESID 42 (S): ----- -0.933 ----- 2.790 -0.613 -0.077 RESID 43 (N): ----- -0.670 ----- 1.154 -4.944 -0.171 RESID 44 (K): ----- -0.557 ----- 0.948 0.196 -0.148 RESID 45 (A): ----- -0.539 ----- 1.689 0.388 -0.196 RESID 46 (M): ----- -0.574 ----- 2.857 -1.359 0.160 RESID 47 (A): ----- -0.518 ----- 2.350 -2.163 -0.136 RESID 48 (L): ----- -0.351 ----- 0.162 -2.311 0.357 RESID 49 (I): ----- 0.052 ----- 1.593 -0.001 0.363 RESID 50 (K): ----- -0.331 ----- -1.673 -2.978 -1.036 RESID 51 (L): ----- -0.567 ----- -0.222 -0.252 -0.271 RESID 52 (G): ----- ----- ----- -1.223 ----- 0.054 RESID 53 (E): ----- -0.081 ----- -1.445 -0.670 -0.355 RESID 54 (Y): ----- -0.326 ----- -1.047 -0.602 -1.340 RESID 55 (T): ----- -0.251 ----- 0.734 -1.054 -0.117 RESID 56 (Q): ----- -0.470 ----- 1.689 -0.755 0.134 RESID 57 (A): ----- -0.619 ----- 0.223 -1.322 0.639 RESID 58 (I): ----- -0.483 ----- 0.734 0.150 0.065 RESID 59 (Q): ----- -0.508 ----- 1.067 -0.695 -1.278 RESID 60 (M): ----- -0.397 ----- 0.570 -0.008 0.359 RESID 61 (C): ----- -0.255 ----- -0.152 -0.319 -0.187 RESID 62 (Q): ----- -0.364 ----- 0.839 -0.739 0.492 RESID 63 (Q): ----- -0.728 ----- 2.780 -1.261 0.331 RESID 64 (G): ----- ----- ----- 2.506 ----- 0.751 RESID 65 (L): ----- -0.066 ----- 0.307 -0.258 0.511 RESID 66 (R): ----- -0.224 ----- 0.761 -0.550 -0.855 RESID 67 (Y): ----- 0.047 ----- ----- -1.503 -0.600 RESID 68 (T): ----- -0.196 ----- -1.352 0.095 -0.560 RESID 69 (S): ----- -0.050 ----- -1.531 0.652 ----- RESID 70 (T): ----- -0.184 ----- 0.048 -0.817 0.683 RESID 71 (A): ----- -0.183 ----- -0.447 -0.575 -0.370 RESID 72 (E): ----- 0.000 ----- -0.416 -0.155 0.364 RESID 73 (H): ----- -0.036 ----- 0.445 0.792 -0.153 RESID 74 (V): ----- -0.211 ----- 0.789 -0.890 -0.191 RESID 75 (A): ----- -0.018 ----- -0.169 -1.356 0.308 RESID 76 (I): ----- 0.119 ----- -1.939 -0.359 0.192 RESID 77 (R): ----- -0.335 ----- 0.969 -0.569 -0.041 RESID 78 (S): ----- -0.510 ----- 2.092 -3.178 -0.311 RESID 79 (K): ----- -0.316 ----- 0.785 -0.702 -0.745 RESID 80 (L): ----- -0.575 ----- 0.957 0.658 0.506 RESID 81 (Q): ----- -0.350 ----- -0.305 -0.672 0.190 RESID 82 (Y): ----- -0.109 ----- -0.968 -0.778 -0.101 RESID 83 (R): ----- -0.485 ----- 2.977 -1.067 0.298 RESID 84 (L): ----- -0.438 ----- 0.507 -0.698 0.241 RESID 85 (E): ----- -0.476 ----- 0.516 -1.272 -0.384 RESID 86 (L): ----- -0.773 ----- 2.505 -1.857 0.778 RESID 87 (A): ----- -0.202 ----- -0.440 -0.226 -0.273 RESID 88 (Q): ----- -0.384 ----- 1.739 -0.496 0.644 RESID 89 (G): ----- ----- ----- 0.405 ----- 0.316 RESID 90 (A): ----- -0.986 ----- -0.043 -3.357 -0.360 RESID 91 (V): ----- -0.092 ----- -0.962 -0.697 -0.681 RESID 92 (G): ----- ----- ----- 0.015 ----- -0.235 RESID 93 (S): ----- -0.303 ----- 0.214 -2.374 0.379 RESID 94 (V): ----- -0.333 ----- -1.231 -0.022 -0.469 RESID 95 (Q): ----- -0.402 ----- -1.482 -0.803 -0.671 RESID 96 (I): ----- -0.478 ----- -2.756 2.805 0.020 RESID 97 (P): ----- -0.366 ----- -0.912 -1.112 ----- RESID 98 (V): ----- -0.346 ----- -0.508 -0.305 0.072 RESID 99 (V): ----- 0.051 ----- -1.905 1.625 0.108 RESID 100 (E): ----- -0.067 ----- -0.980 -0.717 -0.033 RESID 101 (V): ----- -0.579 ----- 0.096 -2.356 -0.567 RESID 102 (D): ----- -0.720 ----- -0.067 -3.279 -0.448 RESID 103 (E): ----- -0.895 ----- 0.233 -2.403 -0.461 RESID 104 (L): ----- -0.611 ----- -0.433 -0.579 -0.090 RESID 105 (P): ----- -0.239 ----- -0.464 0.401 ----- RESID 106 (E): ----- -0.165 ----- 0.042 0.048 0.619 RESID 107 (G): ----- ----- ----- -0.494 ----- ----- RESID 108 (Y): ----- 0.184 ----- -0.077 1.255 -0.064 RESID 109 (D): ----- -0.254 ----- -0.486 -0.168 -0.472 RESID 110 (R): ----- 0.509 ----- -1.266 1.695 0.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 115 Average Difference: 0.375 +/- 0.316 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: 1.422 ppm Count: 105 Average Difference: -0.371 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 99 Average Difference: 0.827 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 101 Average Difference: 0.038 +/- 0.530 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.110 -0.313 RESID 4 (F): CA 61.056 61.056 60.667 0.389 RESID 4 (F): CB 39.377 39.377 39.080 0.297 RESID 4 (F): H 8.185 8.185 8.393 -0.208 RESID 5 (E): HA 3.762 3.762 4.358 -0.596 RESID 5 (E): CA 58.630 58.630 58.742 -0.112 RESID 5 (E): CB 28.448 28.448 29.126 -0.678 RESID 5 (E): H 7.851 7.851 8.914 -1.063 RESID 6 (K): HA 3.870 3.870 4.049 -0.179 RESID 6 (K): CA 58.668 58.668 59.557 -0.889 RESID 6 (K): CB 31.571 31.571 32.236 -0.665 RESID 6 (K): H 7.857 7.857 8.081 -0.224 RESID 7 (Q): HA 3.859 3.859 4.061 -0.202 RESID 7 (Q): CA 57.900 57.900 58.102 -0.202 RESID 7 (Q): CB 27.345 27.345 28.619 -1.274 RESID 7 (Q): H 8.147 8.147 7.953 0.194 RESID 8 (K): HA 3.451 3.451 4.485 -1.034 RESID 8 (K): CA 59.742 59.742 58.773 0.969 RESID 8 (K): CB 31.094 31.094 32.443 -1.349 RESID 8 (K): H 8.088 8.088 7.340 0.748 RESID 9 (E): HA 3.885 3.885 4.298 -0.413 RESID 9 (E): CA 58.412 58.412 58.740 -0.328 RESID 9 (E): CB 28.592 28.592 29.817 -1.225 RESID 9 (E): H 8.082 8.082 7.880 0.202 RESID 10 (Q): HA 3.936 3.936 4.260 -0.324 RESID 10 (Q): CA 58.261 58.261 57.280 0.981 RESID 10 (Q): CB 27.478 27.478 28.751 -1.273 RESID 10 (Q): H 8.115 8.115 8.198 -0.083 RESID 11 (G): CA 47.285 47.285 44.742 2.543 RESID 11 (G): H 8.306 8.306 7.827 0.479 RESID 12 (N): HA 4.344 4.344 4.876 -0.532 RESID 12 (N): CA 54.928 54.928 55.510 -0.582 RESID 12 (N): CB 36.428 36.428 38.812 -2.384 RESID 12 (N): H 8.516 8.516 7.995 0.521 RESID 13 (S): HA 4.071 4.071 4.405 -0.334 RESID 13 (S): CA 61.067 61.067 60.204 0.863 RESID 13 (S): CB 62.038 62.038 63.481 -1.443 RESID 13 (S): H 8.292 8.292 8.110 0.182 RESID 14 (L): HA 3.789 3.789 4.100 -0.311 RESID 14 (L): CA 57.578 57.578 57.314 0.264 RESID 14 (L): CB 40.268 40.268 41.548 -1.280 RESID 14 (L): H 7.906 7.906 7.585 0.321 RESID 15 (F): HA 3.452 3.452 4.374 -0.922 RESID 15 (F): CA 61.929 61.929 60.314 1.615 RESID 15 (F): CB 39.374 39.374 39.365 0.009 RESID 15 (F): H 8.761 8.761 7.977 0.784 RESID 16 (K): HA 3.830 3.830 4.166 -0.336 RESID 16 (K): CA 58.832 58.832 56.423 2.409 RESID 16 (K): CB 31.824 31.824 32.595 -0.771 RESID 16 (K): H 8.283 8.283 7.788 0.495 RESID 17 (Q): HA 4.016 4.016 4.197 -0.181 RESID 17 (Q): CA 55.409 55.409 56.657 -1.248 RESID 17 (Q): CB 29.972 29.972 29.135 0.837 RESID 17 (Q): H 7.205 7.205 7.492 -0.287 RESID 18 (G): CA 43.590 43.590 44.926 -1.336 RESID 18 (G): H 7.432 7.432 8.066 -0.634 RESID 19 (L): HA 4.140 4.140 4.556 -0.416 RESID 19 (L): CA 51.818 51.818 53.060 -1.242 RESID 19 (L): CB 38.032 38.032 40.888 -2.856 RESID 19 (L): H 7.400 7.400 7.213 0.187 RESID 20 (Y): HA 3.874 3.874 4.238 -0.364 RESID 20 (Y): CA 60.991 60.991 60.761 0.230 RESID 20 (Y): CB 37.343 37.343 37.404 -0.061 RESID 20 (Y): H 6.471 6.471 7.603 -1.132 RESID 21 (R): HA 3.649 3.649 4.028 -0.379 RESID 21 (R): CA 58.639 58.639 58.612 0.027 RESID 21 (R): CB 27.920 27.920 29.388 -1.468 RESID 21 (R): H 8.824 8.824 8.437 0.387 RESID 22 (E): HA 3.723 3.723 4.177 -0.454 RESID 22 (E): CA 59.653 59.653 58.615 1.038 RESID 22 (E): CB 27.626 27.626 29.271 -1.645 RESID 22 (E): H 9.162 9.162 8.284 0.878 RESID 23 (A): HA 3.502 3.502 3.997 -0.495 RESID 23 (A): CA 55.223 55.223 54.326 0.897 RESID 23 (A): CB 16.661 16.661 18.380 -1.719 RESID 23 (A): H 8.175 8.175 7.724 0.451 RESID 24 (V): HA 3.131 3.131 3.750 -0.619 RESID 24 (V): CA 67.992 67.992 66.474 1.518 RESID 24 (V): CB 30.527 30.527 31.940 -1.413 RESID 24 (V): H 8.104 8.104 7.741 0.363 RESID 25 (H): HA 4.250 4.250 4.414 -0.164 RESID 25 (H): CA 59.103 59.103 58.424 0.679 RESID 25 (H): CB 29.241 29.241 28.985 0.256 RESID 25 (H): H 7.151 7.151 8.254 -1.103 RESID 26 (C): HA 3.869 3.869 4.402 -0.533 RESID 26 (C): CA 62.417 62.417 58.981 3.436 RESID 26 (C): CB 25.995 25.995 29.147 -3.152 RESID 26 (C): H 7.127 7.127 7.174 -0.047 RESID 27 (Y): HA 4.278 4.278 4.533 -0.255 RESID 27 (Y): CA 57.449 57.449 57.071 0.379 RESID 27 (Y): CB 35.722 35.722 38.791 -3.069 RESID 27 (Y): H 8.349 8.349 7.501 0.848 RESID 28 (D): HA 4.281 4.281 4.259 0.022 RESID 28 (D): CA 57.195 57.195 56.717 0.478 RESID 28 (D): CB 39.993 39.993 40.744 -0.751 RESID 28 (D): H 9.039 9.039 7.621 1.418 RESID 29 (Q): HA 3.828 3.828 4.072 -0.244 RESID 29 (Q): CA 57.354 57.354 57.957 -0.603 RESID 29 (Q): CB 27.411 27.411 27.343 0.068 RESID 29 (Q): H 7.158 7.158 8.540 -1.382 RESID 30 (L): HA 3.793 3.793 4.026 -0.233 RESID 30 (L): CA 56.887 56.887 56.278 0.609 RESID 30 (L): CB 39.013 39.013 41.878 -2.865 RESID 30 (L): H 7.275 7.275 7.202 0.073 RESID 31 (I): HA 3.123 3.123 3.783 -0.660 RESID 31 (I): CA 64.236 64.236 63.452 0.784 RESID 31 (I): CB 37.988 37.988 37.679 0.309 RESID 31 (I): H 7.116 7.116 7.265 -0.149 RESID 32 (T): HA 3.595 3.595 4.314 -0.719 RESID 32 (T): CA 65.195 65.195 64.161 1.034 RESID 32 (T): CB 68.221 68.221 69.214 -0.993 RESID 32 (T): H 7.612 7.612 7.502 0.110 RESID 33 (A): HA 4.014 4.014 4.558 -0.544 RESID 33 (A): CA 54.048 54.048 53.126 0.922 RESID 33 (A): CB 19.326 19.326 20.438 -1.112 RESID 33 (A): H 7.474 7.474 7.221 0.253 RESID 34 (Q): HA 4.608 4.608 4.716 -0.108 RESID 34 (Q): CB 29.500 29.500 29.075 0.425 RESID 34 (Q): H 7.800 7.800 8.254 -0.454 RESID 35 (P): HA 4.579 4.579 4.295 0.284 RESID 35 (P): CA 63.794 63.794 63.877 -0.083 RESID 35 (P): CB 31.466 31.466 32.092 -0.626 RESID 36 (Q): HA 3.074 3.074 3.683 -0.609 RESID 36 (Q): CA 53.509 53.509 55.819 -2.310 RESID 36 (Q): CB 26.480 26.480 27.710 -1.230 RESID 36 (Q): H 8.157 8.157 8.380 -0.223 RESID 37 (N): HA 4.894 4.894 4.978 -0.084 RESID 37 (N): CA 48.566 48.566 50.935 -2.369 RESID 37 (N): CB 39.206 39.206 41.067 -1.861 RESID 37 (N): H 7.607 7.607 7.112 0.495 RESID 38 (P): HA 4.365 4.365 4.647 -0.282 RESID 38 (P): CA 63.962 63.962 64.810 -0.848 RESID 38 (P): CB 32.142 32.142 32.151 -0.009 RESID 39 (V): HA 3.408 3.408 3.888 -0.480 RESID 39 (V): CA 65.809 65.809 65.423 0.386 RESID 39 (V): CB 31.405 31.405 31.721 -0.316 RESID 39 (V): H 8.046 8.046 8.035 0.011 RESID 40 (G): CA 48.097 48.097 46.792 1.305 RESID 40 (G): H 7.179 7.179 8.106 -0.927 RESID 41 (Y): HA 3.681 3.681 4.829 -1.148 RESID 41 (Y): CA 60.760 60.760 55.660 5.100 RESID 41 (Y): CB 37.261 37.261 38.019 -0.758 RESID 41 (Y): H 6.239 6.239 7.780 -1.541 RESID 42 (S): HA 3.677 3.677 4.601 -0.924 RESID 42 (S): CA 60.490 60.490 57.883 2.607 RESID 42 (S): CB 63.130 63.130 63.468 -0.338 RESID 42 (S): H 7.655 7.655 7.955 -0.300 RESID 43 (N): HA 3.737 3.737 4.436 -0.699 RESID 43 (N): CA 54.810 54.810 53.812 0.998 RESID 43 (N): CB 33.790 33.790 38.572 -4.782 RESID 43 (N): H 7.880 7.880 7.880 -0.000 RESID 44 (K): HA 3.680 3.680 4.197 -0.517 RESID 44 (K): CA 60.631 60.631 59.660 0.972 RESID 44 (K): CB 32.881 32.881 32.464 0.417 RESID 44 (K): H 7.899 7.899 8.004 -0.105 RESID 45 (A): HA 3.671 3.671 4.269 -0.598 RESID 45 (A): CA 55.492 55.492 53.859 1.633 RESID 45 (A): CB 18.800 18.800 18.180 0.620 RESID 45 (A): H 8.355 8.355 8.352 0.002 RESID 46 (M): HA 3.982 3.982 4.531 -0.549 RESID 46 (M): CA 57.400 57.400 54.743 2.657 RESID 46 (M): CB 32.464 32.464 34.216 -1.752 RESID 46 (M): H 7.288 7.288 7.251 0.037 RESID 47 (A): HA 4.009 4.009 4.528 -0.519 RESID 47 (A): CA 55.099 55.099 52.866 2.233 RESID 47 (A): CB 18.343 18.343 20.027 -1.684 RESID 47 (A): H 7.511 7.511 7.452 0.059 RESID 48 (L): HA 3.731 3.731 4.233 -0.502 RESID 48 (L): CA 57.358 57.358 56.538 0.820 RESID 48 (L): CB 40.440 40.440 43.343 -2.904 RESID 48 (L): H 8.337 8.337 8.067 0.270 RESID 49 (I): HA 3.084 3.084 3.339 -0.255 RESID 49 (I): CA 65.816 65.816 64.221 1.595 RESID 49 (I): CB 37.182 37.182 37.103 0.079 RESID 49 (I): H 8.210 8.210 7.520 0.690 RESID 50 (K): HA 3.649 3.649 4.010 -0.361 RESID 50 (K): CA 56.053 56.053 57.785 -1.732 RESID 50 (K): CB 28.625 28.625 31.487 -2.862 RESID 50 (K): H 7.042 7.042 8.203 -1.161 RESID 51 (L): HA 4.015 4.015 4.564 -0.549 RESID 51 (L): CA 54.387 54.387 54.606 -0.219 RESID 51 (L): CB 43.192 43.192 43.440 -0.247 RESID 51 (L): H 6.940 6.940 7.165 -0.225 RESID 52 (G): CA 44.130 44.130 45.303 -1.173 RESID 52 (G): H 7.478 7.478 7.602 -0.124 RESID 53 (E): HA 4.282 4.282 4.306 -0.024 RESID 53 (E): CA 53.077 53.077 54.721 -1.643 RESID 53 (E): CB 26.912 26.912 27.520 -0.609 RESID 53 (E): H 7.574 7.574 8.189 -0.615 RESID 54 (Y): HA 3.784 3.784 4.107 -0.323 RESID 54 (Y): CA 60.966 60.966 61.877 -0.911 RESID 54 (Y): CB 37.351 37.351 37.896 -0.545 RESID 54 (Y): H 6.775 6.775 8.251 -1.476 RESID 55 (T): HA 3.736 3.736 3.976 -0.240 RESID 55 (T): CA 66.526 66.526 65.862 0.664 RESID 55 (T): CB 67.280 67.280 68.329 -1.049 RESID 55 (T): H 8.439 8.439 8.545 -0.106 RESID 56 (Q): HA 3.994 3.994 4.484 -0.490 RESID 56 (Q): CA 58.469 58.469 56.565 1.904 RESID 56 (Q): CB 28.614 28.614 29.258 -0.644 RESID 56 (Q): H 8.211 8.211 8.131 0.080 RESID 57 (A): HA 3.676 3.676 4.498 -0.822 RESID 57 (A): CA 54.841 54.841 53.649 1.192 RESID 57 (A): CB 18.034 18.034 20.466 -2.432 RESID 57 (A): H 8.172 8.172 8.025 0.147 RESID 58 (I): HA 3.193 3.193 3.656 -0.463 RESID 58 (I): CA 66.031 66.031 65.792 0.239 RESID 58 (I): CB 38.064 38.064 38.006 0.058 RESID 58 (I): H 8.283 8.283 8.613 -0.330 RESID 59 (Q): HA 3.726 3.726 4.038 -0.312 RESID 59 (Q): CA 58.242 58.242 58.810 -0.569 RESID 59 (Q): CB 27.488 27.488 28.472 -0.984 RESID 59 (Q): H 7.157 7.157 8.002 -0.846 RESID 60 (M): HA 4.466 4.466 4.453 0.013 RESID 60 (M): CA 56.520 56.520 57.779 -1.259 RESID 60 (M): CB 34.633 34.633 32.566 2.067 RESID 60 (M): H 8.088 8.088 7.918 0.170 RESID 61 (C): HA 3.921 3.921 4.137 -0.216 RESID 61 (C): CA 63.386 63.386 62.213 1.173 RESID 61 (C): CB 27.292 27.292 28.132 -0.840 RESID 61 (C): H 8.384 8.384 7.998 0.386 RESID 62 (Q): HA 3.717 3.717 4.063 -0.346 RESID 62 (Q): CA 58.400 58.400 58.071 0.329 RESID 62 (Q): CB 27.400 27.400 28.158 -0.758 RESID 62 (Q): H 8.274 8.274 7.776 0.498 RESID 63 (Q): HA 3.517 3.517 4.371 -0.854 RESID 63 (Q): CA 58.183 58.183 55.898 2.284 RESID 63 (Q): CB 27.937 27.937 29.313 -1.376 RESID 63 (Q): H 7.749 7.749 7.556 0.193 RESID 64 (G): CA 47.401 47.401 45.097 2.304 RESID 64 (G): H 8.029 8.029 8.000 0.029 RESID 65 (L): HA 3.910 3.910 4.158 -0.248 RESID 65 (L): CA 56.300 56.300 55.109 1.191 RESID 65 (L): CB 41.395 41.395 40.474 0.921 RESID 65 (L): H 7.908 7.908 8.067 -0.159 RESID 66 (R): HA 3.649 3.649 3.923 -0.274 RESID 66 (R): CA 57.624 57.624 57.456 0.168 RESID 66 (R): CB 28.748 28.748 29.332 -0.584 RESID 66 (R): H 6.974 6.974 8.025 -1.051 RESID 67 (Y): HA 4.709 4.709 4.635 0.074 RESID 67 (Y): CB 38.621 38.621 39.542 -0.922 RESID 67 (Y): H 7.069 7.069 7.428 -0.359 RESID 68 (T): HA 4.370 4.370 4.601 -0.231 RESID 68 (T): CA 59.524 59.524 61.786 -2.262 RESID 68 (T): CB 69.067 69.067 69.272 -0.205 RESID 68 (T): H 7.041 7.041 7.408 -0.367 RESID 69 (S): HA 4.317 4.317 4.455 -0.138 RESID 69 (S): CA 58.836 58.836 59.874 -1.038 RESID 69 (S): CB 63.332 63.332 62.889 0.443 RESID 70 (T): HA 4.321 4.321 4.456 -0.135 RESID 70 (T): CA 60.639 60.639 60.673 -0.034 RESID 70 (T): CB 69.491 69.491 70.309 -0.818 RESID 70 (T): H 7.816 7.816 7.228 0.589 RESID 71 (A): HA 3.999 3.999 4.192 -0.193 RESID 71 (A): CA 53.708 53.708 54.262 -0.554 RESID 71 (A): CB 18.000 18.000 18.634 -0.634 RESID 71 (A): H 8.433 8.433 8.758 -0.325 RESID 72 (E): HA 3.968 3.968 3.927 0.041 RESID 72 (E): CA 57.354 57.354 57.826 -0.472 RESID 72 (E): CB 28.943 28.943 29.291 -0.348 RESID 72 (E): H 8.197 8.197 7.856 0.341 RESID 73 (H): HA 4.850 4.850 4.875 -0.025 RESID 73 (H): CA 55.123 55.123 54.438 0.685 RESID 73 (H): CB 30.987 30.987 29.812 1.175 RESID 73 (H): H 7.525 7.525 7.652 -0.127 RESID 74 (V): HA 3.510 3.510 3.652 -0.142 RESID 74 (V): CA 66.156 66.156 64.755 1.401 RESID 74 (V): CB 31.186 31.186 32.110 -0.924 RESID 74 (V): H 7.204 7.204 7.349 -0.145 RESID 75 (A): HA 4.101 4.101 4.273 -0.172 RESID 75 (A): CA 54.500 54.500 53.455 1.045 RESID 75 (A): CB 17.282 17.282 18.982 -1.700 RESID 75 (A): H 8.494 8.494 7.921 0.573 RESID 76 (I): HA 3.864 3.864 3.757 0.107 RESID 76 (I): CA 62.100 62.100 63.869 -1.769 RESID 76 (I): CB 37.072 37.072 37.473 -0.401 RESID 76 (I): H 7.972 7.972 7.917 0.055 RESID 77 (R): HA 3.734 3.734 4.065 -0.331 RESID 77 (R): CA 59.732 59.732 58.687 1.045 RESID 77 (R): CB 29.800 29.800 30.420 -0.620 RESID 77 (R): H 8.540 8.540 8.560 -0.020 RESID 78 (S): HA 4.096 4.096 4.620 -0.524 RESID 78 (S): CA 61.213 61.213 58.910 2.303 RESID 78 (S): CB 62.023 62.023 65.281 -3.259 RESID 78 (S): H 7.689 7.689 8.043 -0.354 RESID 79 (K): HA 3.998 3.998 4.318 -0.320 RESID 79 (K): CA 58.682 58.682 57.456 1.226 RESID 79 (K): CB 31.678 31.678 32.196 -0.518 RESID 79 (K): H 7.328 7.328 7.920 -0.592 RESID 80 (L): HA 3.699 3.699 4.377 -0.678 RESID 80 (L): CA 58.230 58.230 56.603 1.627 RESID 80 (L): CB 42.289 42.289 42.024 0.265 RESID 80 (L): H 8.470 8.470 7.475 0.995 RESID 81 (Q): HA 3.699 3.699 4.006 -0.307 RESID 81 (Q): CA 58.309 58.309 58.761 -0.452 RESID 81 (Q): CB 27.518 27.518 28.184 -0.666 RESID 81 (Q): H 8.381 8.381 8.244 0.137 RESID 82 (Y): HA 4.130 4.130 4.296 -0.166 RESID 82 (Y): CA 60.304 60.304 61.325 -1.021 RESID 82 (Y): CB 37.712 37.712 38.525 -0.812 RESID 82 (Y): H 7.824 7.824 8.051 -0.227 RESID 83 (R): HA 3.709 3.709 4.097 -0.388 RESID 83 (R): CA 59.682 59.682 56.344 3.338 RESID 83 (R): CB 29.429 29.429 30.389 -0.960 RESID 83 (R): H 8.180 8.180 8.160 0.020 RESID 84 (L): HA 3.715 3.715 4.065 -0.350 RESID 84 (L): CA 58.135 58.135 58.094 0.041 RESID 84 (L): CB 41.274 41.274 42.016 -0.742 RESID 84 (L): H 8.215 8.215 8.149 0.066 RESID 85 (E): HA 3.720 3.720 4.114 -0.394 RESID 85 (E): CA 58.286 58.286 58.054 0.232 RESID 85 (E): CB 28.528 28.528 29.629 -1.101 RESID 85 (E): H 7.620 7.620 8.250 -0.630 RESID 86 (L): HA 3.663 3.663 4.411 -0.748 RESID 86 (L): CA 57.238 57.238 54.671 2.567 RESID 86 (L): CB 41.900 41.900 43.716 -1.816 RESID 86 (L): H 8.034 8.034 7.189 0.845 RESID 87 (A): HA 3.694 3.694 3.630 0.064 RESID 87 (A): CA 54.700 54.700 54.820 -0.120 RESID 87 (A): CB 18.314 18.314 18.459 -0.145 RESID 87 (A): H 8.166 8.166 8.331 -0.165 RESID 88 (Q): HA 3.731 3.731 4.073 -0.342 RESID 88 (Q): CA 58.273 58.273 56.715 1.558 RESID 88 (Q): CB 28.090 28.090 28.539 -0.449 RESID 88 (Q): H 8.568 8.568 7.726 0.842 RESID 89 (G): CA 45.466 45.466 44.894 0.572 RESID 89 (G): H 7.812 7.812 7.336 0.476 RESID 90 (A): HA 3.703 3.703 4.428 -0.725 RESID 90 (A): CA 52.478 52.478 51.885 0.594 RESID 90 (A): CB 16.691 16.691 20.130 -3.439 RESID 90 (A): H 7.135 7.135 7.463 -0.328 RESID 91 (V): HA 3.766 3.766 3.995 -0.229 RESID 91 (V): CA 62.858 62.858 63.521 -0.663 RESID 91 (V): CB 31.648 31.648 32.310 -0.662 RESID 91 (V): H 7.126 7.126 7.764 -0.638 RESID 92 (G): CA 44.736 44.736 44.768 -0.032 RESID 92 (G): H 7.880 7.880 8.223 -0.343 RESID 93 (S): HA 4.279 4.279 4.818 -0.539 RESID 93 (S): CA 57.702 57.702 57.531 0.172 RESID 93 (S): CB 63.305 63.305 65.633 -2.328 RESID 93 (S): H 7.912 7.912 7.798 0.114 RESID 94 (V): HA 3.956 3.956 4.329 -0.373 RESID 94 (V): CA 61.657 61.657 62.530 -0.873 RESID 94 (V): CB 31.967 31.967 33.125 -1.158 RESID 94 (V): H 7.912 7.912 8.503 -0.591 RESID 95 (Q): HA 4.144 4.144 4.596 -0.452 RESID 95 (Q): CA 54.802 54.802 56.281 -1.479 RESID 95 (Q): CB 28.880 28.880 29.816 -0.936 RESID 95 (Q): H 8.227 8.227 8.734 -0.507 RESID 96 (I): HA 4.113 4.113 4.701 -0.588 RESID 96 (I): CA 57.053 57.053 58.762 -1.709 RESID 96 (I): CB 40.083 40.083 38.249 1.834 RESID 96 (I): H 7.718 7.718 7.491 0.227 RESID 97 (P): HA 4.219 4.219 4.411 -0.192 RESID 97 (P): CA 62.447 62.447 63.189 -0.742 RESID 97 (P): CB 31.535 31.535 32.270 -0.735 RESID 98 (V): HA 3.870 3.870 4.413 -0.543 RESID 98 (V): CA 61.853 61.853 62.563 -0.710 RESID 98 (V): CB 32.192 32.192 32.930 -0.738 RESID 98 (V): H 8.101 8.101 7.966 0.135 RESID 99 (V): HA 3.849 3.849 3.789 0.060 RESID 99 (V): CA 61.812 61.812 64.114 -2.302 RESID 99 (V): CB 32.000 32.000 30.334 1.666 RESID 99 (V): H 8.060 8.060 8.422 -0.362 RESID 100 (E): HA 4.136 4.136 5.091 -0.955 RESID 100 (E): CA 55.528 55.528 55.067 0.461 RESID 100 (E): CB 29.797 29.797 33.337 -3.539 RESID 100 (E): H 8.361 8.361 8.239 0.122 RESID 101 (V): HA 3.872 3.872 4.434 -0.562 RESID 101 (V): CA 61.631 61.631 62.139 -0.508 RESID 101 (V): CB 32.400 32.400 34.193 -1.793 RESID 101 (V): H 8.056 8.056 8.205 -0.149 RESID 102 (D): HA 4.355 4.355 4.729 -0.374 RESID 102 (D): CA 53.748 53.748 54.454 -0.706 RESID 102 (D): CB 40.455 40.455 41.226 -0.771 RESID 102 (D): H 8.182 8.182 8.369 -0.187 RESID 103 (E): HA 4.037 4.037 4.531 -0.494 RESID 103 (E): CA 55.437 55.437 55.194 0.243 RESID 103 (E): CB 29.852 29.852 31.443 -1.591 RESID 103 (E): H 8.059 8.059 7.856 0.203 RESID 104 (L): HA 4.294 4.294 4.233 0.061 RESID 104 (L): CA 52.196 52.196 53.653 -1.457 RESID 104 (L): CB 40.990 40.990 41.493 -0.503 RESID 104 (L): H 8.093 8.093 8.145 -0.052 RESID 105 (P): HA 4.174 4.174 4.477 -0.303 RESID 105 (P): CA 62.294 62.294 62.949 -0.655 RESID 105 (P): CB 31.442 31.442 32.179 -0.737 RESID 106 (E): HA 3.959 3.959 4.168 -0.209 RESID 106 (E): CA 56.725 56.725 56.517 0.208 RESID 106 (E): CB 29.294 29.294 29.095 0.199 RESID 106 (E): H 8.400 8.400 8.460 -0.060 RESID 107 (G): CA 44.648 44.648 45.053 -0.405 RESID 108 (Y): HA 4.193 4.193 4.468 -0.275 RESID 108 (Y): CA 57.802 57.802 58.532 -0.730 RESID 108 (Y): CB 38.204 38.204 40.058 -1.854 RESID 108 (Y): H 7.696 7.696 7.847 -0.151 RESID 109 (D): HA 4.312 4.312 4.684 -0.372 RESID 109 (D): CA 53.112 53.112 53.946 -0.834 RESID 109 (D): CB 40.552 40.552 40.880 -0.328 RESID 109 (D): H 8.168 8.168 7.893 0.275 RESID 110 (R): HA 4.015 4.015 4.315 -0.300 RESID 110 (R): CA 56.033 56.033 56.712 -0.680 RESID 110 (R): CB 29.558 29.558 29.844 -0.286 RESID 110 (R): H 8.164 8.164 8.021 0.143 N HA C CA CB H RESID 5 (E): ----- -0.596 ----- -0.112 -0.678 -1.063 RESID 6 (K): ----- -0.179 ----- -0.889 -0.665 -0.224 RESID 7 (Q): ----- -0.202 ----- -0.202 -1.274 0.194 RESID 8 (K): ----- -1.034 ----- 0.969 -1.349 0.748 RESID 9 (E): ----- -0.413 ----- -0.328 -1.225 0.202 RESID 10 (Q): ----- -0.324 ----- 0.981 -1.273 -0.083 RESID 11 (G): ----- ----- ----- 2.543 ----- 0.479 RESID 12 (N): ----- -0.532 ----- -0.582 -2.384 0.521 RESID 13 (S): ----- -0.334 ----- 0.863 -1.443 0.182 RESID 14 (L): ----- -0.311 ----- 0.264 -1.280 0.321 RESID 15 (F): ----- -0.922 ----- 1.615 0.009 0.784 RESID 16 (K): ----- -0.336 ----- 2.409 -0.771 0.495 RESID 17 (Q): ----- -0.181 ----- -1.248 0.837 -0.287 RESID 18 (G): ----- ----- ----- -1.336 ----- -0.634 RESID 19 (L): ----- -0.416 ----- -1.242 -2.856 0.187 RESID 20 (Y): ----- -0.364 ----- 0.230 -0.061 -1.132 RESID 21 (R): ----- -0.379 ----- 0.027 -1.468 0.387 RESID 22 (E): ----- -0.454 ----- 1.038 -1.645 0.878 RESID 23 (A): ----- -0.495 ----- 0.897 -1.719 0.451 RESID 24 (V): ----- -0.619 ----- 1.518 -1.413 0.363 RESID 25 (H): ----- -0.164 ----- 0.679 0.256 -1.103 RESID 26 (C): ----- -0.533 ----- 3.436 -3.152 -0.047 RESID 27 (Y): ----- -0.255 ----- 0.379 -3.069 0.848 RESID 28 (D): ----- 0.022 ----- 0.478 -0.751 1.418 RESID 29 (Q): ----- -0.244 ----- -0.603 0.068 -1.382 RESID 30 (L): ----- -0.233 ----- 0.609 -2.865 0.073 RESID 31 (I): ----- -0.660 ----- 0.784 0.309 -0.149 RESID 32 (T): ----- -0.719 ----- 1.034 -0.993 0.110 RESID 33 (A): ----- -0.544 ----- 0.922 -1.112 0.253 RESID 34 (Q): ----- -0.108 ----- ----- 0.425 -0.454 RESID 35 (P): ----- 0.284 ----- -0.083 -0.626 ----- RESID 36 (Q): ----- -0.609 ----- -2.310 -1.230 -0.223 RESID 37 (N): ----- -0.084 ----- -2.369 -1.861 0.495 RESID 38 (P): ----- -0.282 ----- -0.848 -0.009 ----- RESID 39 (V): ----- -0.480 ----- 0.386 -0.316 0.011 RESID 40 (G): ----- ----- ----- 1.305 ----- -0.927 RESID 41 (Y): ----- -1.148 ----- 5.100 -0.758 -1.541 RESID 42 (S): ----- -0.924 ----- 2.607 -0.338 -0.300 RESID 43 (N): ----- -0.699 ----- 0.998 -4.782 -0.000 RESID 44 (K): ----- -0.517 ----- 0.972 0.417 -0.105 RESID 45 (A): ----- -0.598 ----- 1.633 0.620 0.002 RESID 46 (M): ----- -0.549 ----- 2.657 -1.752 0.037 RESID 47 (A): ----- -0.519 ----- 2.233 -1.684 0.059 RESID 48 (L): ----- -0.502 ----- 0.820 -2.904 0.270 RESID 49 (I): ----- -0.255 ----- 1.595 0.079 0.690 RESID 50 (K): ----- -0.361 ----- -1.732 -2.862 -1.161 RESID 51 (L): ----- -0.549 ----- -0.219 -0.247 -0.225 RESID 52 (G): ----- ----- ----- -1.173 ----- -0.124 RESID 53 (E): ----- -0.024 ----- -1.643 -0.609 -0.615 RESID 54 (Y): ----- -0.323 ----- -0.911 -0.545 -1.476 RESID 55 (T): ----- -0.240 ----- 0.664 -1.049 -0.106 RESID 56 (Q): ----- -0.490 ----- 1.904 -0.644 0.080 RESID 57 (A): ----- -0.822 ----- 1.192 -2.432 0.147 RESID 58 (I): ----- -0.463 ----- 0.239 0.058 -0.330 RESID 59 (Q): ----- -0.312 ----- -0.569 -0.984 -0.846 RESID 60 (M): ----- 0.013 ----- -1.259 2.067 0.170 RESID 61 (C): ----- -0.216 ----- 1.173 -0.840 0.386 RESID 62 (Q): ----- -0.346 ----- 0.329 -0.758 0.498 RESID 63 (Q): ----- -0.854 ----- 2.284 -1.376 0.193 RESID 64 (G): ----- ----- ----- 2.304 ----- 0.029 RESID 65 (L): ----- -0.248 ----- 1.191 0.921 -0.159 RESID 66 (R): ----- -0.274 ----- 0.168 -0.584 -1.051 RESID 67 (Y): ----- 0.074 ----- ----- -0.922 -0.359 RESID 68 (T): ----- -0.231 ----- -2.262 -0.205 -0.367 RESID 69 (S): ----- -0.138 ----- -1.038 0.443 ----- RESID 70 (T): ----- -0.135 ----- -0.034 -0.818 0.589 RESID 71 (A): ----- -0.193 ----- -0.554 -0.634 -0.325 RESID 72 (E): ----- 0.041 ----- -0.472 -0.348 0.341 RESID 73 (H): ----- -0.025 ----- 0.685 1.175 -0.127 RESID 74 (V): ----- -0.142 ----- 1.401 -0.924 -0.145 RESID 75 (A): ----- -0.172 ----- 1.045 -1.700 0.573 RESID 76 (I): ----- 0.107 ----- -1.769 -0.401 0.055 RESID 77 (R): ----- -0.331 ----- 1.045 -0.620 -0.020 RESID 78 (S): ----- -0.524 ----- 2.303 -3.259 -0.354 RESID 79 (K): ----- -0.320 ----- 1.226 -0.518 -0.592 RESID 80 (L): ----- -0.678 ----- 1.627 0.265 0.995 RESID 81 (Q): ----- -0.307 ----- -0.452 -0.666 0.137 RESID 82 (Y): ----- -0.166 ----- -1.021 -0.812 -0.227 RESID 83 (R): ----- -0.388 ----- 3.338 -0.960 0.020 RESID 84 (L): ----- -0.350 ----- 0.041 -0.742 0.066 RESID 85 (E): ----- -0.394 ----- 0.232 -1.101 -0.630 RESID 86 (L): ----- -0.748 ----- 2.567 -1.816 0.845 RESID 87 (A): ----- 0.064 ----- -0.120 -0.145 -0.165 RESID 88 (Q): ----- -0.342 ----- 1.558 -0.449 0.842 RESID 89 (G): ----- ----- ----- 0.572 ----- 0.476 RESID 90 (A): ----- -0.725 ----- 0.594 -3.439 -0.328 RESID 91 (V): ----- -0.229 ----- -0.663 -0.662 -0.638 RESID 92 (G): ----- ----- ----- -0.032 ----- -0.343 RESID 93 (S): ----- -0.539 ----- 0.172 -2.328 0.114 RESID 94 (V): ----- -0.373 ----- -0.873 -1.158 -0.591 RESID 95 (Q): ----- -0.452 ----- -1.479 -0.936 -0.507 RESID 96 (I): ----- -0.588 ----- -1.709 1.834 0.227 RESID 97 (P): ----- -0.192 ----- -0.742 -0.735 ----- RESID 98 (V): ----- -0.543 ----- -0.710 -0.738 0.135 RESID 99 (V): ----- 0.060 ----- -2.302 1.666 -0.362 RESID 100 (E): ----- -0.955 ----- 0.461 -3.539 0.122 RESID 101 (V): ----- -0.562 ----- -0.508 -1.793 -0.149 RESID 102 (D): ----- -0.374 ----- -0.706 -0.771 -0.187 RESID 103 (E): ----- -0.494 ----- 0.243 -1.591 0.203 RESID 104 (L): ----- 0.061 ----- -1.457 -0.503 -0.052 RESID 105 (P): ----- -0.303 ----- -0.655 -0.737 ----- RESID 106 (E): ----- -0.209 ----- 0.208 0.199 -0.060 RESID 107 (G): ----- ----- ----- -0.405 ----- ----- RESID 108 (Y): ----- -0.275 ----- -0.730 -1.854 -0.151 RESID 109 (D): ----- -0.372 ----- -0.834 -0.328 0.275 RESID 110 (R): ----- -0.300 ----- -0.680 -0.286 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 115 Average Difference: 0.393 +/- 0.292 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: 1.392 ppm Count: 105 Average Difference: -0.298 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 99 Average Difference: 0.900 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 101 Average Difference: 0.045 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.026 -0.229 RESID 4 (F): CA 61.056 61.056 62.235 -1.179 RESID 4 (F): CB 39.377 39.377 39.437 -0.060 RESID 4 (F): H 8.185 8.185 7.834 0.351 RESID 5 (E): HA 3.762 3.762 4.192 -0.430 RESID 5 (E): CA 58.630 58.630 59.071 -0.441 RESID 5 (E): CB 28.448 28.448 29.274 -0.826 RESID 5 (E): H 7.851 7.851 9.089 -1.238 RESID 6 (K): HA 3.870 3.870 4.048 -0.178 RESID 6 (K): CA 58.668 58.668 59.435 -0.767 RESID 6 (K): CB 31.571 31.571 32.156 -0.584 RESID 6 (K): H 7.857 7.857 7.739 0.118 RESID 7 (Q): HA 3.859 3.859 4.082 -0.223 RESID 7 (Q): CA 57.900 57.900 57.941 -0.041 RESID 7 (Q): CB 27.345 27.345 28.681 -1.336 RESID 7 (Q): H 8.147 8.147 7.755 0.392 RESID 8 (K): HA 3.451 3.451 4.474 -1.023 RESID 8 (K): CA 59.742 59.742 58.805 0.937 RESID 8 (K): CB 31.094 31.094 32.555 -1.461 RESID 8 (K): H 8.088 8.088 7.386 0.702 RESID 9 (E): HA 3.885 3.885 4.233 -0.348 RESID 9 (E): CA 58.412 58.412 58.524 -0.112 RESID 9 (E): CB 28.592 28.592 29.385 -0.793 RESID 9 (E): H 8.082 8.082 8.142 -0.060 RESID 10 (Q): HA 3.936 3.936 4.262 -0.326 RESID 10 (Q): CA 58.261 58.261 57.096 1.165 RESID 10 (Q): CB 27.478 27.478 28.854 -1.376 RESID 10 (Q): H 8.115 8.115 7.726 0.389 RESID 11 (G): CA 47.285 47.285 44.982 2.303 RESID 11 (G): H 8.306 8.306 7.982 0.324 RESID 12 (N): HA 4.344 4.344 4.865 -0.521 RESID 12 (N): CA 54.928 54.928 55.506 -0.578 RESID 12 (N): CB 36.428 36.428 38.648 -2.220 RESID 12 (N): H 8.516 8.516 8.083 0.433 RESID 13 (S): HA 4.071 4.071 4.391 -0.320 RESID 13 (S): CA 61.067 61.067 60.171 0.896 RESID 13 (S): CB 62.038 62.038 63.658 -1.620 RESID 13 (S): H 8.292 8.292 8.289 0.003 RESID 14 (L): HA 3.789 3.789 4.071 -0.282 RESID 14 (L): CA 57.578 57.578 57.206 0.372 RESID 14 (L): CB 40.268 40.268 41.776 -1.508 RESID 14 (L): H 7.906 7.906 7.677 0.229 RESID 15 (F): HA 3.452 3.452 4.413 -0.961 RESID 15 (F): CA 61.929 61.929 60.209 1.720 RESID 15 (F): CB 39.374 39.374 39.351 0.023 RESID 15 (F): H 8.761 8.761 8.392 0.369 RESID 16 (K): HA 3.830 3.830 4.222 -0.392 RESID 16 (K): CA 58.832 58.832 56.434 2.397 RESID 16 (K): CB 31.824 31.824 32.810 -0.986 RESID 16 (K): H 8.283 8.283 7.729 0.554 RESID 17 (Q): HA 4.016 4.016 4.215 -0.199 RESID 17 (Q): CA 55.409 55.409 56.661 -1.252 RESID 17 (Q): CB 29.972 29.972 29.229 0.743 RESID 17 (Q): H 7.205 7.205 7.568 -0.363 RESID 18 (G): CA 43.590 43.590 44.944 -1.354 RESID 18 (G): H 7.432 7.432 8.008 -0.576 RESID 19 (L): HA 4.140 4.140 4.539 -0.399 RESID 19 (L): CA 51.818 51.818 53.242 -1.424 RESID 19 (L): CB 38.032 38.032 41.138 -3.106 RESID 19 (L): H 7.400 7.400 7.193 0.207 RESID 20 (Y): HA 3.874 3.874 4.266 -0.392 RESID 20 (Y): CA 60.991 60.991 59.775 1.216 RESID 20 (Y): CB 37.343 37.343 37.772 -0.429 RESID 20 (Y): H 6.471 6.471 7.581 -1.110 RESID 21 (R): HA 3.649 3.649 4.275 -0.626 RESID 21 (R): CA 58.639 58.639 57.531 1.108 RESID 21 (R): CB 27.920 27.920 29.462 -1.542 RESID 21 (R): H 8.824 8.824 8.630 0.194 RESID 22 (E): HA 3.723 3.723 4.508 -0.785 RESID 22 (E): CA 59.653 59.653 55.822 3.831 RESID 22 (E): CB 27.626 27.626 30.530 -2.904 RESID 22 (E): H 9.162 9.162 8.010 1.152 RESID 23 (A): HA 3.502 3.502 4.554 -1.052 RESID 23 (A): CA 55.223 55.223 52.237 2.986 RESID 23 (A): CB 16.661 16.661 20.629 -3.968 RESID 23 (A): H 8.175 8.175 8.056 0.119 RESID 24 (V): HA 3.131 3.131 4.108 -0.977 RESID 24 (V): CA 67.992 67.992 64.109 3.884 RESID 24 (V): CB 30.527 30.527 33.334 -2.807 RESID 24 (V): H 8.104 8.104 7.623 0.481 RESID 25 (H): HA 4.250 4.250 4.241 0.009 RESID 25 (H): CA 59.103 59.103 59.916 -0.813 RESID 25 (H): CB 29.241 29.241 29.294 -0.053 RESID 25 (H): H 7.151 7.151 8.781 -1.630 RESID 26 (C): HA 3.869 3.869 4.197 -0.328 RESID 26 (C): CA 62.417 62.417 59.038 3.379 RESID 26 (C): CB 25.995 25.995 26.418 -0.422 RESID 26 (C): H 7.127 7.127 8.100 -0.973 RESID 27 (Y): HA 4.278 4.278 4.470 -0.192 RESID 27 (Y): CA 57.449 57.449 58.639 -1.190 RESID 27 (Y): CB 35.722 35.722 38.520 -2.798 RESID 27 (Y): H 8.349 8.349 7.430 0.919 RESID 28 (D): HA 4.281 4.281 4.305 -0.024 RESID 28 (D): CA 57.195 57.195 56.894 0.301 RESID 28 (D): CB 39.993 39.993 40.751 -0.758 RESID 28 (D): H 9.039 9.039 8.320 0.719 RESID 29 (Q): HA 3.828 3.828 4.093 -0.265 RESID 29 (Q): CA 57.354 57.354 58.030 -0.676 RESID 29 (Q): CB 27.411 27.411 27.744 -0.333 RESID 29 (Q): H 7.158 7.158 8.383 -1.225 RESID 30 (L): HA 3.793 3.793 3.878 -0.085 RESID 30 (L): CA 56.887 56.887 56.739 0.148 RESID 30 (L): CB 39.013 39.013 41.501 -2.488 RESID 30 (L): H 7.275 7.275 7.371 -0.096 RESID 31 (I): HA 3.123 3.123 3.764 -0.641 RESID 31 (I): CA 64.236 64.236 63.647 0.589 RESID 31 (I): CB 37.988 37.988 37.700 0.288 RESID 31 (I): H 7.116 7.116 7.423 -0.307 RESID 32 (T): HA 3.595 3.595 4.366 -0.771 RESID 32 (T): CA 65.195 65.195 63.651 1.544 RESID 32 (T): CB 68.221 68.221 69.173 -0.952 RESID 32 (T): H 7.612 7.612 7.499 0.113 RESID 33 (A): HA 4.014 4.014 4.350 -0.336 RESID 33 (A): CA 54.048 54.048 53.616 0.432 RESID 33 (A): CB 19.326 19.326 19.951 -0.625 RESID 33 (A): H 7.474 7.474 7.688 -0.214 RESID 34 (Q): HA 4.608 4.608 4.545 0.063 RESID 34 (Q): CB 29.500 29.500 28.226 1.274 RESID 34 (Q): H 7.800 7.800 8.082 -0.282 RESID 35 (P): HA 4.579 4.579 4.210 0.369 RESID 35 (P): CA 63.794 63.794 64.127 -0.333 RESID 35 (P): CB 31.466 31.466 31.827 -0.361 RESID 36 (Q): HA 3.074 3.074 3.431 -0.357 RESID 36 (Q): CA 53.509 53.509 56.343 -2.834 RESID 36 (Q): CB 26.480 26.480 27.287 -0.807 RESID 36 (Q): H 8.157 8.157 8.423 -0.266 RESID 37 (N): HA 4.894 4.894 5.048 -0.154 RESID 37 (N): CA 48.566 48.566 50.694 -2.128 RESID 37 (N): CB 39.206 39.206 41.076 -1.870 RESID 37 (N): H 7.607 7.607 7.081 0.526 RESID 38 (P): HA 4.365 4.365 4.628 -0.263 RESID 38 (P): CA 63.962 63.962 64.905 -0.943 RESID 38 (P): CB 32.142 32.142 32.153 -0.011 RESID 39 (V): HA 3.408 3.408 3.871 -0.463 RESID 39 (V): CA 65.809 65.809 65.158 0.651 RESID 39 (V): CB 31.405 31.405 31.705 -0.300 RESID 39 (V): H 8.046 8.046 7.981 0.065 RESID 40 (G): CA 48.097 48.097 46.767 1.330 RESID 40 (G): H 7.179 7.179 7.988 -0.809 RESID 41 (Y): HA 3.681 3.681 4.695 -1.014 RESID 41 (Y): CA 60.760 60.760 56.756 4.004 RESID 41 (Y): CB 37.261 37.261 37.882 -0.621 RESID 41 (Y): H 6.239 6.239 7.765 -1.526 RESID 42 (S): HA 3.677 3.677 4.591 -0.914 RESID 42 (S): CA 60.490 60.490 57.860 2.630 RESID 42 (S): CB 63.130 63.130 63.495 -0.364 RESID 42 (S): H 7.655 7.655 7.993 -0.338 RESID 43 (N): HA 3.737 3.737 4.406 -0.669 RESID 43 (N): CA 54.810 54.810 53.680 1.130 RESID 43 (N): CB 33.790 33.790 38.696 -4.906 RESID 43 (N): H 7.880 7.880 7.842 0.038 RESID 44 (K): HA 3.680 3.680 4.091 -0.411 RESID 44 (K): CA 60.631 60.631 59.545 1.085 RESID 44 (K): CB 32.881 32.881 32.454 0.427 RESID 44 (K): H 7.899 7.899 7.978 -0.079 RESID 45 (A): HA 3.671 3.671 4.214 -0.543 RESID 45 (A): CA 55.492 55.492 53.717 1.775 RESID 45 (A): CB 18.800 18.800 18.258 0.542 RESID 45 (A): H 8.355 8.355 8.341 0.014 RESID 46 (M): HA 3.982 3.982 4.580 -0.598 RESID 46 (M): CA 57.400 57.400 55.353 2.047 RESID 46 (M): CB 32.464 32.464 34.038 -1.574 RESID 46 (M): H 7.288 7.288 7.224 0.064 RESID 47 (A): HA 4.009 4.009 4.532 -0.523 RESID 47 (A): CA 55.099 55.099 52.966 2.133 RESID 47 (A): CB 18.343 18.343 20.819 -2.476 RESID 47 (A): H 7.511 7.511 7.657 -0.146 RESID 48 (L): HA 3.731 3.731 4.104 -0.373 RESID 48 (L): CA 57.358 57.358 57.009 0.349 RESID 48 (L): CB 40.440 40.440 42.556 -2.116 RESID 48 (L): H 8.337 8.337 8.070 0.267 RESID 49 (I): HA 3.084 3.084 3.377 -0.293 RESID 49 (I): CA 65.816 65.816 64.370 1.446 RESID 49 (I): CB 37.182 37.182 37.109 0.073 RESID 49 (I): H 8.210 8.210 7.614 0.596 RESID 50 (K): HA 3.649 3.649 3.981 -0.332 RESID 50 (K): CA 56.053 56.053 58.125 -2.072 RESID 50 (K): CB 28.625 28.625 31.527 -2.902 RESID 50 (K): H 7.042 7.042 8.061 -1.019 RESID 51 (L): HA 4.015 4.015 4.471 -0.456 RESID 51 (L): CA 54.387 54.387 54.462 -0.075 RESID 51 (L): CB 43.192 43.192 42.337 0.855 RESID 51 (L): H 6.940 6.940 7.282 -0.342 RESID 52 (G): CA 44.130 44.130 45.136 -1.006 RESID 52 (G): H 7.478 7.478 7.670 -0.192 RESID 53 (E): HA 4.282 4.282 4.271 0.011 RESID 53 (E): CA 53.077 53.077 54.989 -1.912 RESID 53 (E): CB 26.912 26.912 27.699 -0.787 RESID 53 (E): H 7.574 7.574 8.231 -0.657 RESID 54 (Y): HA 3.784 3.784 4.079 -0.295 RESID 54 (Y): CA 60.966 60.966 61.819 -0.853 RESID 54 (Y): CB 37.351 37.351 37.919 -0.568 RESID 54 (Y): H 6.775 6.775 8.141 -1.366 RESID 55 (T): HA 3.736 3.736 3.959 -0.223 RESID 55 (T): CA 66.526 66.526 65.976 0.550 RESID 55 (T): CB 67.280 67.280 68.404 -1.124 RESID 55 (T): H 8.439 8.439 8.484 -0.045 RESID 56 (Q): HA 3.994 3.994 4.327 -0.333 RESID 56 (Q): CA 58.469 58.469 56.776 1.693 RESID 56 (Q): CB 28.614 28.614 28.429 0.185 RESID 56 (Q): H 8.211 8.211 7.862 0.349 RESID 57 (A): HA 3.676 3.676 4.262 -0.586 RESID 57 (A): CA 54.841 54.841 53.982 0.859 RESID 57 (A): CB 18.034 18.034 19.576 -1.542 RESID 57 (A): H 8.172 8.172 7.450 0.722 RESID 58 (I): HA 3.193 3.193 3.635 -0.442 RESID 58 (I): CA 66.031 66.031 65.296 0.734 RESID 58 (I): CB 38.064 38.064 37.974 0.090 RESID 58 (I): H 8.283 8.283 8.224 0.059 RESID 59 (Q): HA 3.726 3.726 4.109 -0.383 RESID 59 (Q): CA 58.242 58.242 58.233 0.009 RESID 59 (Q): CB 27.488 27.488 28.551 -1.063 RESID 59 (Q): H 7.157 7.157 8.147 -0.990 RESID 60 (M): HA 4.466 4.466 4.735 -0.269 RESID 60 (M): CA 56.520 56.520 56.238 0.282 RESID 60 (M): CB 34.633 34.633 34.435 0.197 RESID 60 (M): H 8.088 8.088 7.771 0.317 RESID 61 (C): HA 3.921 3.921 4.204 -0.283 RESID 61 (C): CA 63.386 63.386 63.329 0.057 RESID 61 (C): CB 27.292 27.292 27.418 -0.126 RESID 61 (C): H 8.384 8.384 7.939 0.445 RESID 62 (Q): HA 3.717 3.717 4.019 -0.302 RESID 62 (Q): CA 58.400 58.400 58.568 -0.168 RESID 62 (Q): CB 27.400 27.400 28.352 -0.952 RESID 62 (Q): H 8.274 8.274 7.857 0.417 RESID 63 (Q): HA 3.517 3.517 4.170 -0.653 RESID 63 (Q): CA 58.183 58.183 56.988 1.195 RESID 63 (Q): CB 27.937 27.937 28.625 -0.688 RESID 63 (Q): H 7.749 7.749 7.821 -0.072 RESID 64 (G): CA 47.401 47.401 46.094 1.307 RESID 64 (G): H 8.029 8.029 7.589 0.440 RESID 65 (L): HA 3.910 3.910 4.167 -0.257 RESID 65 (L): CA 56.300 56.300 55.765 0.535 RESID 65 (L): CB 41.395 41.395 41.335 0.060 RESID 65 (L): H 7.908 7.908 7.588 0.320 RESID 66 (R): HA 3.649 3.649 3.999 -0.350 RESID 66 (R): CA 57.624 57.624 56.783 0.841 RESID 66 (R): CB 28.748 28.748 30.427 -1.679 RESID 66 (R): H 6.974 6.974 7.010 -0.036 RESID 67 (Y): HA 4.709 4.709 4.663 0.046 RESID 67 (Y): CB 38.621 38.621 39.928 -1.307 RESID 67 (Y): H 7.069 7.069 7.627 -0.558 RESID 68 (T): HA 4.370 4.370 4.380 -0.010 RESID 68 (T): CA 59.524 59.524 61.599 -2.075 RESID 68 (T): CB 69.067 69.067 68.563 0.504 RESID 68 (T): H 7.041 7.041 7.730 -0.689 RESID 69 (S): HA 4.317 4.317 4.423 -0.106 RESID 69 (S): CA 58.836 58.836 59.302 -0.466 RESID 69 (S): CB 63.332 63.332 63.716 -0.384 RESID 70 (T): HA 4.321 4.321 4.028 0.293 RESID 70 (T): CA 60.639 60.639 62.841 -2.202 RESID 70 (T): CB 69.491 69.491 68.826 0.665 RESID 70 (T): H 7.816 7.816 8.054 -0.238 RESID 71 (A): HA 3.999 3.999 4.486 -0.487 RESID 71 (A): CA 53.708 53.708 52.052 1.656 RESID 71 (A): CB 18.000 18.000 19.902 -1.902 RESID 71 (A): H 8.433 8.433 8.266 0.167 RESID 72 (E): HA 3.968 3.968 3.997 -0.029 RESID 72 (E): CA 57.354 57.354 57.703 -0.349 RESID 72 (E): CB 28.943 28.943 29.326 -0.383 RESID 72 (E): H 8.197 8.197 7.634 0.563 RESID 73 (H): HA 4.850 4.850 4.848 0.002 RESID 73 (H): CA 55.123 55.123 54.385 0.738 RESID 73 (H): CB 30.987 30.987 29.356 1.631 RESID 73 (H): H 7.525 7.525 7.753 -0.228 RESID 74 (V): HA 3.510 3.510 3.631 -0.121 RESID 74 (V): CA 66.156 66.156 64.733 1.423 RESID 74 (V): CB 31.186 31.186 32.041 -0.855 RESID 74 (V): H 7.204 7.204 7.355 -0.151 RESID 75 (A): HA 4.101 4.101 4.217 -0.116 RESID 75 (A): CA 54.500 54.500 53.447 1.053 RESID 75 (A): CB 17.282 17.282 18.899 -1.617 RESID 75 (A): H 8.494 8.494 7.907 0.587 RESID 76 (I): HA 3.864 3.864 3.749 0.115 RESID 76 (I): CA 62.100 62.100 64.013 -1.913 RESID 76 (I): CB 37.072 37.072 37.447 -0.375 RESID 76 (I): H 7.972 7.972 7.892 0.080 RESID 77 (R): HA 3.734 3.734 4.072 -0.338 RESID 77 (R): CA 59.732 59.732 58.794 0.938 RESID 77 (R): CB 29.800 29.800 30.327 -0.527 RESID 77 (R): H 8.540 8.540 8.541 -0.001 RESID 78 (S): HA 4.096 4.096 4.635 -0.539 RESID 78 (S): CA 61.213 61.213 59.274 1.939 RESID 78 (S): CB 62.023 62.023 64.933 -2.910 RESID 78 (S): H 7.689 7.689 8.048 -0.359 RESID 79 (K): HA 3.998 3.998 4.266 -0.268 RESID 79 (K): CA 58.682 58.682 58.131 0.551 RESID 79 (K): CB 31.678 31.678 32.168 -0.490 RESID 79 (K): H 7.328 7.328 7.947 -0.619 RESID 80 (L): HA 3.699 3.699 4.242 -0.543 RESID 80 (L): CA 58.230 58.230 57.333 0.897 RESID 80 (L): CB 42.289 42.289 41.452 0.837 RESID 80 (L): H 8.470 8.470 7.655 0.815 RESID 81 (Q): HA 3.699 3.699 4.048 -0.349 RESID 81 (Q): CA 58.309 58.309 58.877 -0.568 RESID 81 (Q): CB 27.518 27.518 28.416 -0.898 RESID 81 (Q): H 8.381 8.381 7.896 0.485 RESID 82 (Y): HA 4.130 4.130 4.350 -0.220 RESID 82 (Y): CA 60.304 60.304 61.466 -1.162 RESID 82 (Y): CB 37.712 37.712 38.476 -0.764 RESID 82 (Y): H 7.824 7.824 8.269 -0.445 RESID 83 (R): HA 3.709 3.709 4.008 -0.299 RESID 83 (R): CA 59.682 59.682 57.395 2.287 RESID 83 (R): CB 29.429 29.429 29.715 -0.286 RESID 83 (R): H 8.180 8.180 8.355 -0.175 RESID 84 (L): HA 3.715 3.715 4.098 -0.383 RESID 84 (L): CA 58.135 58.135 57.984 0.151 RESID 84 (L): CB 41.274 41.274 41.934 -0.660 RESID 84 (L): H 8.215 8.215 7.781 0.434 RESID 85 (E): HA 3.720 3.720 4.090 -0.370 RESID 85 (E): CA 58.286 58.286 58.474 -0.188 RESID 85 (E): CB 28.528 28.528 29.680 -1.152 RESID 85 (E): H 7.620 7.620 8.167 -0.547 RESID 86 (L): HA 3.663 3.663 4.394 -0.731 RESID 86 (L): CA 57.238 57.238 54.735 2.503 RESID 86 (L): CB 41.900 41.900 42.363 -0.463 RESID 86 (L): H 8.034 8.034 7.164 0.870 RESID 87 (A): HA 3.694 3.694 3.817 -0.123 RESID 87 (A): CA 54.700 54.700 55.181 -0.481 RESID 87 (A): CB 18.314 18.314 18.574 -0.260 RESID 87 (A): H 8.166 8.166 8.128 0.038 RESID 88 (Q): HA 3.731 3.731 4.110 -0.379 RESID 88 (Q): CA 58.273 58.273 56.493 1.780 RESID 88 (Q): CB 28.090 28.090 28.701 -0.611 RESID 88 (Q): H 8.568 8.568 7.725 0.843 RESID 89 (G): CA 45.466 45.466 45.029 0.437 RESID 89 (G): H 7.812 7.812 7.537 0.275 RESID 90 (A): HA 3.703 3.703 4.469 -0.766 RESID 90 (A): CA 52.478 52.478 52.026 0.452 RESID 90 (A): CB 16.691 16.691 19.966 -3.275 RESID 90 (A): H 7.135 7.135 7.339 -0.204 RESID 91 (V): HA 3.766 3.766 3.885 -0.119 RESID 91 (V): CA 62.858 62.858 64.376 -1.518 RESID 91 (V): CB 31.648 31.648 31.953 -0.305 RESID 91 (V): H 7.126 7.126 7.560 -0.434 RESID 92 (G): CA 44.736 44.736 44.493 0.242 RESID 92 (G): H 7.880 7.880 8.113 -0.233 RESID 93 (S): HA 4.279 4.279 4.731 -0.452 RESID 93 (S): CA 57.702 57.702 57.601 0.101 RESID 93 (S): CB 63.305 63.305 65.881 -2.576 RESID 93 (S): H 7.912 7.912 7.778 0.134 RESID 94 (V): HA 3.956 3.956 4.442 -0.486 RESID 94 (V): CA 61.657 61.657 62.416 -0.759 RESID 94 (V): CB 31.967 31.967 32.662 -0.695 RESID 94 (V): H 7.912 7.912 8.430 -0.518 RESID 95 (Q): HA 4.144 4.144 4.584 -0.440 RESID 95 (Q): CA 54.802 54.802 56.068 -1.266 RESID 95 (Q): CB 28.880 28.880 29.329 -0.449 RESID 95 (Q): H 8.227 8.227 8.632 -0.405 RESID 96 (I): HA 4.113 4.113 4.747 -0.634 RESID 96 (I): CA 57.053 57.053 58.855 -1.802 RESID 96 (I): CB 40.083 40.083 38.347 1.736 RESID 96 (I): H 7.718 7.718 7.493 0.225 RESID 97 (P): HA 4.219 4.219 4.582 -0.363 RESID 97 (P): CA 62.447 62.447 63.189 -0.742 RESID 97 (P): CB 31.535 31.535 32.286 -0.751 RESID 98 (V): HA 3.870 3.870 4.370 -0.500 RESID 98 (V): CA 61.853 61.853 62.051 -0.198 RESID 98 (V): CB 32.192 32.192 32.945 -0.753 RESID 98 (V): H 8.101 8.101 7.924 0.177 RESID 99 (V): HA 3.849 3.849 3.799 0.050 RESID 99 (V): CA 61.812 61.812 63.770 -1.958 RESID 99 (V): CB 32.000 32.000 30.515 1.485 RESID 99 (V): H 8.060 8.060 7.882 0.178 RESID 100 (E): HA 4.136 4.136 4.266 -0.130 RESID 100 (E): CA 55.528 55.528 56.892 -1.364 RESID 100 (E): CB 29.797 29.797 30.525 -0.728 RESID 100 (E): H 8.361 8.361 8.003 0.358 RESID 101 (V): HA 3.872 3.872 4.313 -0.441 RESID 101 (V): CA 61.631 61.631 61.725 -0.094 RESID 101 (V): CB 32.400 32.400 33.781 -1.381 RESID 101 (V): H 8.056 8.056 8.245 -0.189 RESID 102 (D): HA 4.355 4.355 5.135 -0.780 RESID 102 (D): CA 53.748 53.748 54.005 -0.257 RESID 102 (D): CB 40.455 40.455 43.742 -3.288 RESID 102 (D): H 8.182 8.182 8.701 -0.519 RESID 103 (E): HA 4.037 4.037 4.675 -0.638 RESID 103 (E): CA 55.437 55.437 55.499 -0.062 RESID 103 (E): CB 29.852 29.852 31.206 -1.354 RESID 103 (E): H 8.059 8.059 8.285 -0.226 RESID 104 (L): HA 4.294 4.294 4.623 -0.329 RESID 104 (L): CA 52.196 52.196 53.828 -1.632 RESID 104 (L): CB 40.990 40.990 40.962 0.028 RESID 104 (L): H 8.093 8.093 8.282 -0.189 RESID 105 (P): HA 4.174 4.174 4.383 -0.209 RESID 105 (P): CA 62.294 62.294 62.721 -0.428 RESID 105 (P): CB 31.442 31.442 30.507 0.935 RESID 106 (E): HA 3.959 3.959 4.040 -0.081 RESID 106 (E): CA 56.725 56.725 56.945 -0.220 RESID 106 (E): CB 29.294 29.294 28.593 0.701 RESID 106 (E): H 8.400 8.400 8.128 0.272 RESID 107 (G): CA 44.648 44.648 44.970 -0.322 RESID 108 (Y): HA 4.193 4.193 4.142 0.051 RESID 108 (Y): CA 57.802 57.802 59.187 -1.385 RESID 108 (Y): CB 38.204 38.204 36.882 1.322 RESID 108 (Y): H 7.696 7.696 7.856 -0.160 RESID 109 (D): HA 4.312 4.312 4.537 -0.225 RESID 109 (D): CA 53.112 53.112 54.696 -1.584 RESID 109 (D): CB 40.552 40.552 40.569 -0.017 RESID 109 (D): H 8.168 8.168 8.756 -0.588 RESID 110 (R): HA 4.015 4.015 3.467 0.548 RESID 110 (R): CA 56.033 56.033 57.182 -1.149 RESID 110 (R): CB 29.558 29.558 28.139 1.419 RESID 110 (R): H 8.164 8.164 7.552 0.612 N HA C CA CB H RESID 5 (E): ----- -0.430 ----- -0.441 -0.826 -1.238 RESID 6 (K): ----- -0.178 ----- -0.767 -0.584 0.118 RESID 7 (Q): ----- -0.223 ----- -0.041 -1.336 0.392 RESID 8 (K): ----- -1.023 ----- 0.937 -1.461 0.702 RESID 9 (E): ----- -0.348 ----- -0.112 -0.793 -0.060 RESID 10 (Q): ----- -0.326 ----- 1.165 -1.376 0.389 RESID 11 (G): ----- ----- ----- 2.303 ----- 0.324 RESID 12 (N): ----- -0.521 ----- -0.578 -2.220 0.433 RESID 13 (S): ----- -0.320 ----- 0.896 -1.620 0.003 RESID 14 (L): ----- -0.282 ----- 0.372 -1.508 0.229 RESID 15 (F): ----- -0.961 ----- 1.720 0.023 0.369 RESID 16 (K): ----- -0.392 ----- 2.397 -0.986 0.554 RESID 17 (Q): ----- -0.199 ----- -1.252 0.743 -0.363 RESID 18 (G): ----- ----- ----- -1.354 ----- -0.576 RESID 19 (L): ----- -0.399 ----- -1.424 -3.106 0.207 RESID 20 (Y): ----- -0.392 ----- 1.216 -0.429 -1.110 RESID 21 (R): ----- -0.626 ----- 1.108 -1.542 0.194 RESID 22 (E): ----- -0.785 ----- 3.831 -2.904 1.152 RESID 23 (A): ----- -1.052 ----- 2.986 -3.968 0.119 RESID 24 (V): ----- -0.977 ----- 3.884 -2.807 0.481 RESID 25 (H): ----- 0.009 ----- -0.813 -0.053 -1.630 RESID 26 (C): ----- -0.328 ----- 3.379 -0.422 -0.973 RESID 27 (Y): ----- -0.192 ----- -1.190 -2.798 0.919 RESID 28 (D): ----- -0.024 ----- 0.301 -0.758 0.719 RESID 29 (Q): ----- -0.265 ----- -0.676 -0.333 -1.225 RESID 30 (L): ----- -0.085 ----- 0.148 -2.488 -0.096 RESID 31 (I): ----- -0.641 ----- 0.589 0.288 -0.307 RESID 32 (T): ----- -0.771 ----- 1.544 -0.952 0.113 RESID 33 (A): ----- -0.336 ----- 0.432 -0.625 -0.214 RESID 34 (Q): ----- 0.063 ----- ----- 1.274 -0.282 RESID 35 (P): ----- 0.369 ----- -0.333 -0.361 ----- RESID 36 (Q): ----- -0.357 ----- -2.834 -0.807 -0.266 RESID 37 (N): ----- -0.154 ----- -2.128 -1.870 0.526 RESID 38 (P): ----- -0.263 ----- -0.943 -0.011 ----- RESID 39 (V): ----- -0.463 ----- 0.651 -0.300 0.065 RESID 40 (G): ----- ----- ----- 1.330 ----- -0.809 RESID 41 (Y): ----- -1.014 ----- 4.004 -0.621 -1.526 RESID 42 (S): ----- -0.914 ----- 2.630 -0.364 -0.338 RESID 43 (N): ----- -0.669 ----- 1.130 -4.906 0.038 RESID 44 (K): ----- -0.411 ----- 1.085 0.427 -0.079 RESID 45 (A): ----- -0.543 ----- 1.775 0.542 0.014 RESID 46 (M): ----- -0.598 ----- 2.047 -1.574 0.064 RESID 47 (A): ----- -0.523 ----- 2.133 -2.476 -0.146 RESID 48 (L): ----- -0.373 ----- 0.349 -2.116 0.267 RESID 49 (I): ----- -0.293 ----- 1.446 0.073 0.596 RESID 50 (K): ----- -0.332 ----- -2.072 -2.902 -1.019 RESID 51 (L): ----- -0.456 ----- -0.075 0.855 -0.342 RESID 52 (G): ----- ----- ----- -1.006 ----- -0.192 RESID 53 (E): ----- 0.011 ----- -1.912 -0.787 -0.657 RESID 54 (Y): ----- -0.295 ----- -0.853 -0.568 -1.366 RESID 55 (T): ----- -0.223 ----- 0.550 -1.124 -0.045 RESID 56 (Q): ----- -0.333 ----- 1.693 0.185 0.349 RESID 57 (A): ----- -0.586 ----- 0.859 -1.542 0.722 RESID 58 (I): ----- -0.442 ----- 0.734 0.090 0.059 RESID 59 (Q): ----- -0.383 ----- 0.009 -1.063 -0.990 RESID 60 (M): ----- -0.269 ----- 0.282 0.197 0.317 RESID 61 (C): ----- -0.283 ----- 0.057 -0.126 0.445 RESID 62 (Q): ----- -0.302 ----- -0.168 -0.952 0.417 RESID 63 (Q): ----- -0.653 ----- 1.195 -0.688 -0.072 RESID 64 (G): ----- ----- ----- 1.307 ----- 0.440 RESID 65 (L): ----- -0.257 ----- 0.535 0.060 0.320 RESID 66 (R): ----- -0.350 ----- 0.841 -1.679 -0.036 RESID 67 (Y): ----- 0.046 ----- ----- -1.307 -0.558 RESID 68 (T): ----- -0.010 ----- -2.075 0.504 -0.689 RESID 69 (S): ----- -0.106 ----- -0.466 -0.384 ----- RESID 70 (T): ----- 0.293 ----- -2.202 0.665 -0.238 RESID 71 (A): ----- -0.487 ----- 1.656 -1.902 0.167 RESID 72 (E): ----- -0.029 ----- -0.349 -0.383 0.563 RESID 73 (H): ----- 0.002 ----- 0.738 1.631 -0.228 RESID 74 (V): ----- -0.121 ----- 1.423 -0.855 -0.151 RESID 75 (A): ----- -0.116 ----- 1.053 -1.617 0.587 RESID 76 (I): ----- 0.115 ----- -1.913 -0.375 0.080 RESID 77 (R): ----- -0.338 ----- 0.938 -0.527 -0.001 RESID 78 (S): ----- -0.539 ----- 1.939 -2.910 -0.359 RESID 79 (K): ----- -0.268 ----- 0.551 -0.490 -0.619 RESID 80 (L): ----- -0.543 ----- 0.897 0.837 0.815 RESID 81 (Q): ----- -0.349 ----- -0.568 -0.898 0.485 RESID 82 (Y): ----- -0.220 ----- -1.162 -0.764 -0.445 RESID 83 (R): ----- -0.299 ----- 2.287 -0.286 -0.175 RESID 84 (L): ----- -0.383 ----- 0.151 -0.660 0.434 RESID 85 (E): ----- -0.370 ----- -0.188 -1.152 -0.547 RESID 86 (L): ----- -0.731 ----- 2.503 -0.463 0.870 RESID 87 (A): ----- -0.123 ----- -0.481 -0.260 0.038 RESID 88 (Q): ----- -0.379 ----- 1.780 -0.611 0.843 RESID 89 (G): ----- ----- ----- 0.437 ----- 0.275 RESID 90 (A): ----- -0.766 ----- 0.452 -3.275 -0.204 RESID 91 (V): ----- -0.119 ----- -1.518 -0.305 -0.434 RESID 92 (G): ----- ----- ----- 0.242 ----- -0.233 RESID 93 (S): ----- -0.452 ----- 0.101 -2.576 0.134 RESID 94 (V): ----- -0.486 ----- -0.759 -0.695 -0.518 RESID 95 (Q): ----- -0.440 ----- -1.266 -0.449 -0.405 RESID 96 (I): ----- -0.634 ----- -1.802 1.736 0.225 RESID 97 (P): ----- -0.363 ----- -0.742 -0.751 ----- RESID 98 (V): ----- -0.500 ----- -0.198 -0.753 0.177 RESID 99 (V): ----- 0.050 ----- -1.958 1.485 0.178 RESID 100 (E): ----- -0.130 ----- -1.364 -0.728 0.358 RESID 101 (V): ----- -0.441 ----- -0.094 -1.381 -0.189 RESID 102 (D): ----- -0.780 ----- -0.257 -3.288 -0.519 RESID 103 (E): ----- -0.638 ----- -0.062 -1.354 -0.226 RESID 104 (L): ----- -0.329 ----- -1.632 0.028 -0.189 RESID 105 (P): ----- -0.209 ----- -0.428 0.935 ----- RESID 106 (E): ----- -0.081 ----- -0.220 0.701 0.272 RESID 107 (G): ----- ----- ----- -0.322 ----- ----- RESID 108 (Y): ----- 0.051 ----- -1.385 1.322 -0.160 RESID 109 (D): ----- -0.225 ----- -1.584 -0.017 -0.588 RESID 110 (R): ----- 0.548 ----- -1.149 1.419 0.612 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 115 Average Difference: 0.366 +/- 0.315 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: 1.455 ppm Count: 105 Average Difference: -0.235 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 99 Average Difference: 0.790 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 101 Average Difference: 0.041 +/- 0.552 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.192 -0.395 RESID 4 (F): CA 61.056 61.056 60.225 0.831 RESID 4 (F): CB 39.377 39.377 39.191 0.186 RESID 4 (F): H 8.185 8.185 8.323 -0.138 RESID 5 (E): HA 3.762 3.762 4.546 -0.784 RESID 5 (E): CA 58.630 58.630 56.521 2.109 RESID 5 (E): CB 28.448 28.448 29.667 -1.219 RESID 5 (E): H 7.851 7.851 8.566 -0.715 RESID 6 (K): HA 3.870 3.870 4.443 -0.573 RESID 6 (K): CA 58.668 58.668 57.861 0.807 RESID 6 (K): CB 31.571 31.571 33.794 -2.223 RESID 6 (K): H 7.857 7.857 7.864 -0.007 RESID 7 (Q): HA 3.859 3.859 4.203 -0.344 RESID 7 (Q): CA 57.900 57.900 58.228 -0.328 RESID 7 (Q): CB 27.345 27.345 28.936 -1.591 RESID 7 (Q): H 8.147 8.147 7.943 0.204 RESID 8 (K): HA 3.451 3.451 4.419 -0.968 RESID 8 (K): CA 59.742 59.742 58.285 1.457 RESID 8 (K): CB 31.094 31.094 32.435 -1.341 RESID 8 (K): H 8.088 8.088 7.988 0.100 RESID 9 (E): HA 3.885 3.885 4.570 -0.685 RESID 9 (E): CA 58.412 58.412 55.927 2.485 RESID 9 (E): CB 28.592 28.592 30.194 -1.602 RESID 9 (E): H 8.082 8.082 7.445 0.637 RESID 10 (Q): HA 3.936 3.936 4.574 -0.638 RESID 10 (Q): CA 58.261 58.261 55.774 2.487 RESID 10 (Q): CB 27.478 27.478 30.181 -2.703 RESID 10 (Q): H 8.115 8.115 7.451 0.664 RESID 11 (G): CA 47.285 47.285 44.960 2.325 RESID 11 (G): H 8.306 8.306 8.270 0.036 RESID 12 (N): HA 4.344 4.344 4.885 -0.541 RESID 12 (N): CA 54.928 54.928 55.165 -0.237 RESID 12 (N): CB 36.428 36.428 37.884 -1.456 RESID 12 (N): H 8.516 8.516 8.758 -0.242 RESID 13 (S): HA 4.071 4.071 4.440 -0.369 RESID 13 (S): CA 61.067 61.067 59.484 1.583 RESID 13 (S): CB 62.038 62.038 63.493 -1.455 RESID 13 (S): H 8.292 8.292 8.105 0.187 RESID 14 (L): HA 3.789 3.789 4.086 -0.297 RESID 14 (L): CA 57.578 57.578 57.258 0.320 RESID 14 (L): CB 40.268 40.268 41.578 -1.310 RESID 14 (L): H 7.906 7.906 7.773 0.133 RESID 15 (F): HA 3.452 3.452 4.374 -0.922 RESID 15 (F): CA 61.929 61.929 60.375 1.554 RESID 15 (F): CB 39.374 39.374 39.385 -0.011 RESID 15 (F): H 8.761 8.761 8.209 0.552 RESID 16 (K): HA 3.830 3.830 4.244 -0.414 RESID 16 (K): CA 58.832 58.832 56.402 2.430 RESID 16 (K): CB 31.824 31.824 32.789 -0.965 RESID 16 (K): H 8.283 8.283 7.738 0.545 RESID 17 (Q): HA 4.016 4.016 4.196 -0.180 RESID 17 (Q): CA 55.409 55.409 56.604 -1.195 RESID 17 (Q): CB 29.972 29.972 29.173 0.799 RESID 17 (Q): H 7.205 7.205 7.564 -0.359 RESID 18 (G): CA 43.590 43.590 44.871 -1.281 RESID 18 (G): H 7.432 7.432 7.823 -0.391 RESID 19 (L): HA 4.140 4.140 4.513 -0.373 RESID 19 (L): CA 51.818 51.818 52.986 -1.169 RESID 19 (L): CB 38.032 38.032 40.721 -2.689 RESID 19 (L): H 7.400 7.400 6.995 0.405 RESID 20 (Y): HA 3.874 3.874 4.190 -0.316 RESID 20 (Y): CA 60.991 60.991 60.697 0.294 RESID 20 (Y): CB 37.343 37.343 37.670 -0.327 RESID 20 (Y): H 6.471 6.471 7.471 -1.000 RESID 21 (R): HA 3.649 3.649 4.112 -0.463 RESID 21 (R): CA 58.639 58.639 57.631 1.008 RESID 21 (R): CB 27.920 27.920 29.486 -1.566 RESID 21 (R): H 8.824 8.824 8.570 0.254 RESID 22 (E): HA 3.723 3.723 4.506 -0.783 RESID 22 (E): CA 59.653 59.653 55.650 4.003 RESID 22 (E): CB 27.626 27.626 30.467 -2.841 RESID 22 (E): H 9.162 9.162 8.132 1.030 RESID 23 (A): HA 3.502 3.502 4.476 -0.974 RESID 23 (A): CA 55.223 55.223 52.416 2.808 RESID 23 (A): CB 16.661 16.661 20.736 -4.075 RESID 23 (A): H 8.175 8.175 8.122 0.053 RESID 24 (V): HA 3.131 3.131 3.771 -0.640 RESID 24 (V): CA 67.992 67.992 65.993 1.999 RESID 24 (V): CB 30.527 30.527 32.536 -2.009 RESID 24 (V): H 8.104 8.104 8.060 0.044 RESID 25 (H): HA 4.250 4.250 4.371 -0.121 RESID 25 (H): CA 59.103 59.103 58.762 0.341 RESID 25 (H): CB 29.241 29.241 28.865 0.376 RESID 25 (H): H 7.151 7.151 8.541 -1.390 RESID 26 (C): HA 3.869 3.869 4.405 -0.536 RESID 26 (C): CA 62.417 62.417 58.866 3.551 RESID 26 (C): CB 25.995 25.995 29.318 -3.323 RESID 26 (C): H 7.127 7.127 7.366 -0.239 RESID 27 (Y): HA 4.278 4.278 4.518 -0.240 RESID 27 (Y): CA 57.449 57.449 56.789 0.659 RESID 27 (Y): CB 35.722 35.722 38.280 -2.558 RESID 27 (Y): H 8.349 8.349 7.647 0.702 RESID 28 (D): HA 4.281 4.281 4.293 -0.012 RESID 28 (D): CA 57.195 57.195 56.475 0.720 RESID 28 (D): CB 39.993 39.993 40.898 -0.905 RESID 28 (D): H 9.039 9.039 7.835 1.204 RESID 29 (Q): HA 3.828 3.828 4.082 -0.254 RESID 29 (Q): CA 57.354 57.354 58.064 -0.710 RESID 29 (Q): CB 27.411 27.411 27.655 -0.244 RESID 29 (Q): H 7.158 7.158 8.366 -1.208 RESID 30 (L): HA 3.793 3.793 3.977 -0.184 RESID 30 (L): CA 56.887 56.887 56.201 0.686 RESID 30 (L): CB 39.013 39.013 40.377 -1.364 RESID 30 (L): H 7.275 7.275 7.291 -0.016 RESID 31 (I): HA 3.123 3.123 3.698 -0.575 RESID 31 (I): CA 64.236 64.236 63.981 0.255 RESID 31 (I): CB 37.988 37.988 37.579 0.409 RESID 31 (I): H 7.116 7.116 7.250 -0.134 RESID 32 (T): HA 3.595 3.595 4.338 -0.743 RESID 32 (T): CA 65.195 65.195 64.036 1.159 RESID 32 (T): CB 68.221 68.221 69.046 -0.825 RESID 32 (T): H 7.612 7.612 7.515 0.097 RESID 33 (A): HA 4.014 4.014 4.461 -0.447 RESID 33 (A): CA 54.048 54.048 53.101 0.947 RESID 33 (A): CB 19.326 19.326 20.220 -0.894 RESID 33 (A): H 7.474 7.474 7.603 -0.129 RESID 34 (Q): HA 4.608 4.608 4.514 0.094 RESID 34 (Q): CB 29.500 29.500 28.166 1.334 RESID 34 (Q): H 7.800 7.800 8.107 -0.307 RESID 35 (P): HA 4.579 4.579 4.203 0.376 RESID 35 (P): CA 63.794 63.794 64.071 -0.277 RESID 35 (P): CB 31.466 31.466 31.928 -0.462 RESID 36 (Q): HA 3.074 3.074 3.317 -0.243 RESID 36 (Q): CA 53.509 53.509 56.363 -2.854 RESID 36 (Q): CB 26.480 26.480 27.111 -0.631 RESID 36 (Q): H 8.157 8.157 8.401 -0.244 RESID 37 (N): HA 4.894 4.894 5.043 -0.149 RESID 37 (N): CA 48.566 48.566 50.729 -2.163 RESID 37 (N): CB 39.206 39.206 41.329 -2.123 RESID 37 (N): H 7.607 7.607 7.060 0.547 RESID 38 (P): HA 4.365 4.365 4.693 -0.328 RESID 38 (P): CA 63.962 63.962 64.966 -1.004 RESID 38 (P): CB 32.142 32.142 32.175 -0.033 RESID 39 (V): HA 3.408 3.408 3.830 -0.422 RESID 39 (V): CA 65.809 65.809 64.362 1.447 RESID 39 (V): CB 31.405 31.405 31.668 -0.263 RESID 39 (V): H 8.046 8.046 8.137 -0.091 RESID 40 (G): CA 48.097 48.097 46.629 1.468 RESID 40 (G): H 7.179 7.179 7.774 -0.595 RESID 41 (Y): HA 3.681 3.681 4.625 -0.944 RESID 41 (Y): CA 60.760 60.760 57.964 2.796 RESID 41 (Y): CB 37.261 37.261 39.521 -2.260 RESID 41 (Y): H 6.239 6.239 7.897 -1.658 RESID 42 (S): HA 3.677 3.677 4.209 -0.532 RESID 42 (S): CA 60.490 60.490 60.365 0.125 RESID 42 (S): CB 63.130 63.130 62.699 0.431 RESID 42 (S): H 7.655 7.655 8.058 -0.403 RESID 43 (N): HA 3.737 3.737 4.501 -0.764 RESID 43 (N): CA 54.810 54.810 53.892 0.918 RESID 43 (N): CB 33.790 33.790 38.784 -4.994 RESID 43 (N): H 7.880 7.880 7.860 0.020 RESID 44 (K): HA 3.680 3.680 4.295 -0.615 RESID 44 (K): CA 60.631 60.631 58.828 1.803 RESID 44 (K): CB 32.881 32.881 32.327 0.554 RESID 44 (K): H 7.899 7.899 8.047 -0.148 RESID 45 (A): HA 3.671 3.671 4.313 -0.642 RESID 45 (A): CA 55.492 55.492 53.642 1.850 RESID 45 (A): CB 18.800 18.800 18.708 0.092 RESID 45 (A): H 8.355 8.355 7.767 0.588 RESID 46 (M): HA 3.982 3.982 4.580 -0.598 RESID 46 (M): CA 57.400 57.400 54.634 2.766 RESID 46 (M): CB 32.464 32.464 34.230 -1.766 RESID 46 (M): H 7.288 7.288 7.277 0.011 RESID 47 (A): HA 4.009 4.009 4.684 -0.675 RESID 47 (A): CA 55.099 55.099 52.849 2.250 RESID 47 (A): CB 18.343 18.343 19.940 -1.597 RESID 47 (A): H 7.511 7.511 7.543 -0.032 RESID 48 (L): HA 3.731 3.731 4.013 -0.282 RESID 48 (L): CA 57.358 57.358 57.370 -0.012 RESID 48 (L): CB 40.440 40.440 42.628 -2.188 RESID 48 (L): H 8.337 8.337 7.816 0.521 RESID 49 (I): HA 3.084 3.084 3.144 -0.060 RESID 49 (I): CA 65.816 65.816 63.787 2.029 RESID 49 (I): CB 37.182 37.182 37.473 -0.291 RESID 49 (I): H 8.210 8.210 7.865 0.345 RESID 50 (K): HA 3.649 3.649 3.889 -0.240 RESID 50 (K): CA 56.053 56.053 57.644 -1.591 RESID 50 (K): CB 28.625 28.625 31.561 -2.937 RESID 50 (K): H 7.042 7.042 7.789 -0.747 RESID 51 (L): HA 4.015 4.015 4.467 -0.452 RESID 51 (L): CA 54.387 54.387 54.049 0.338 RESID 51 (L): CB 43.192 43.192 43.537 -0.345 RESID 51 (L): H 6.940 6.940 7.259 -0.319 RESID 52 (G): CA 44.130 44.130 44.761 -0.631 RESID 52 (G): H 7.478 7.478 7.012 0.466 RESID 53 (E): HA 4.282 4.282 4.342 -0.060 RESID 53 (E): CA 53.077 53.077 54.382 -1.305 RESID 53 (E): CB 26.912 26.912 27.890 -0.978 RESID 53 (E): H 7.574 7.574 7.881 -0.307 RESID 54 (Y): HA 3.784 3.784 4.049 -0.265 RESID 54 (Y): CA 60.966 60.966 62.069 -1.103 RESID 54 (Y): CB 37.351 37.351 38.013 -0.662 RESID 54 (Y): H 6.775 6.775 8.009 -1.234 RESID 55 (T): HA 3.736 3.736 3.950 -0.214 RESID 55 (T): CA 66.526 66.526 65.791 0.735 RESID 55 (T): CB 67.280 67.280 68.410 -1.130 RESID 55 (T): H 8.439 8.439 8.543 -0.104 RESID 56 (Q): HA 3.994 3.994 4.342 -0.348 RESID 56 (Q): CA 58.469 58.469 57.194 1.275 RESID 56 (Q): CB 28.614 28.614 28.262 0.351 RESID 56 (Q): H 8.211 8.211 7.824 0.387 RESID 57 (A): HA 3.676 3.676 4.200 -0.524 RESID 57 (A): CA 54.841 54.841 54.493 0.348 RESID 57 (A): CB 18.034 18.034 19.392 -1.358 RESID 57 (A): H 8.172 8.172 7.521 0.651 RESID 58 (I): HA 3.193 3.193 3.727 -0.534 RESID 58 (I): CA 66.031 66.031 64.570 1.461 RESID 58 (I): CB 38.064 38.064 37.749 0.315 RESID 58 (I): H 8.283 8.283 7.934 0.349 RESID 59 (Q): HA 3.726 3.726 4.155 -0.429 RESID 59 (Q): CA 58.242 58.242 58.161 0.081 RESID 59 (Q): CB 27.488 27.488 28.362 -0.874 RESID 59 (Q): H 7.157 7.157 8.005 -0.848 RESID 60 (M): HA 4.466 4.466 4.686 -0.220 RESID 60 (M): CA 56.520 56.520 56.035 0.485 RESID 60 (M): CB 34.633 34.633 34.421 0.212 RESID 60 (M): H 8.088 8.088 7.674 0.414 RESID 61 (C): HA 3.921 3.921 3.948 -0.027 RESID 61 (C): CA 63.386 63.386 63.149 0.237 RESID 61 (C): CB 27.292 27.292 28.187 -0.895 RESID 61 (C): H 8.384 8.384 7.663 0.721 RESID 62 (Q): HA 3.717 3.717 4.010 -0.293 RESID 62 (Q): CA 58.400 58.400 58.078 0.322 RESID 62 (Q): CB 27.400 27.400 28.187 -0.787 RESID 62 (Q): H 8.274 8.274 8.290 -0.016 RESID 63 (Q): HA 3.517 3.517 4.267 -0.750 RESID 63 (Q): CA 58.183 58.183 55.178 3.005 RESID 63 (Q): CB 27.937 27.937 29.489 -1.552 RESID 63 (Q): H 7.749 7.749 7.226 0.523 RESID 64 (G): CA 47.401 47.401 44.718 2.683 RESID 64 (G): H 8.029 8.029 7.388 0.641 RESID 65 (L): HA 3.910 3.910 4.044 -0.134 RESID 65 (L): CA 56.300 56.300 56.145 0.154 RESID 65 (L): CB 41.395 41.395 41.619 -0.224 RESID 65 (L): H 7.908 7.908 7.970 -0.062 RESID 66 (R): HA 3.649 3.649 3.911 -0.262 RESID 66 (R): CA 57.624 57.624 57.251 0.373 RESID 66 (R): CB 28.748 28.748 29.456 -0.708 RESID 66 (R): H 6.974 6.974 7.930 -0.956 RESID 67 (Y): HA 4.709 4.709 4.711 -0.002 RESID 67 (Y): CB 38.621 38.621 39.291 -0.670 RESID 67 (Y): H 7.069 7.069 7.431 -0.362 RESID 68 (T): HA 4.370 4.370 4.668 -0.298 RESID 68 (T): CA 59.524 59.524 61.093 -1.569 RESID 68 (T): CB 69.067 69.067 69.755 -0.688 RESID 68 (T): H 7.041 7.041 7.396 -0.355 RESID 69 (S): HA 4.317 4.317 4.315 0.002 RESID 69 (S): CA 58.836 58.836 59.447 -0.611 RESID 69 (S): CB 63.332 63.332 62.618 0.714 RESID 70 (T): HA 4.321 4.321 4.446 -0.125 RESID 70 (T): CA 60.639 60.639 60.435 0.204 RESID 70 (T): CB 69.491 69.491 70.292 -0.801 RESID 70 (T): H 7.816 7.816 7.229 0.587 RESID 71 (A): HA 3.999 3.999 4.187 -0.188 RESID 71 (A): CA 53.708 53.708 54.069 -0.360 RESID 71 (A): CB 18.000 18.000 18.569 -0.569 RESID 71 (A): H 8.433 8.433 8.806 -0.373 RESID 72 (E): HA 3.968 3.968 3.965 0.003 RESID 72 (E): CA 57.354 57.354 57.768 -0.414 RESID 72 (E): CB 28.943 28.943 29.098 -0.155 RESID 72 (E): H 8.197 8.197 7.789 0.408 RESID 73 (H): HA 4.850 4.850 4.887 -0.037 RESID 73 (H): CA 55.123 55.123 54.677 0.446 RESID 73 (H): CB 30.987 30.987 30.178 0.809 RESID 73 (H): H 7.525 7.525 7.649 -0.124 RESID 74 (V): HA 3.510 3.510 3.723 -0.213 RESID 74 (V): CA 66.156 66.156 65.464 0.692 RESID 74 (V): CB 31.186 31.186 32.100 -0.914 RESID 74 (V): H 7.204 7.204 7.419 -0.215 RESID 75 (A): HA 4.101 4.101 4.176 -0.075 RESID 75 (A): CA 54.500 54.500 54.315 0.185 RESID 75 (A): CB 17.282 17.282 18.666 -1.384 RESID 75 (A): H 8.494 8.494 8.184 0.310 RESID 76 (I): HA 3.864 3.864 3.800 0.064 RESID 76 (I): CA 62.100 62.100 63.867 -1.766 RESID 76 (I): CB 37.072 37.072 37.520 -0.449 RESID 76 (I): H 7.972 7.972 7.792 0.180 RESID 77 (R): HA 3.734 3.734 4.077 -0.343 RESID 77 (R): CA 59.732 59.732 58.819 0.913 RESID 77 (R): CB 29.800 29.800 30.302 -0.502 RESID 77 (R): H 8.540 8.540 8.558 -0.018 RESID 78 (S): HA 4.096 4.096 4.683 -0.587 RESID 78 (S): CA 61.213 61.213 59.046 2.167 RESID 78 (S): CB 62.023 62.023 64.845 -2.822 RESID 78 (S): H 7.689 7.689 7.713 -0.024 RESID 79 (K): HA 3.998 3.998 4.256 -0.258 RESID 79 (K): CA 58.682 58.682 58.795 -0.113 RESID 79 (K): CB 31.678 31.678 32.483 -0.805 RESID 79 (K): H 7.328 7.328 7.636 -0.308 RESID 80 (L): HA 3.699 3.699 4.244 -0.545 RESID 80 (L): CA 58.230 58.230 57.171 1.059 RESID 80 (L): CB 42.289 42.289 41.777 0.512 RESID 80 (L): H 8.470 8.470 7.621 0.849 RESID 81 (Q): HA 3.699 3.699 4.056 -0.357 RESID 81 (Q): CA 58.309 58.309 58.611 -0.302 RESID 81 (Q): CB 27.518 27.518 28.347 -0.829 RESID 81 (Q): H 8.381 8.381 8.095 0.286 RESID 82 (Y): HA 4.130 4.130 4.304 -0.174 RESID 82 (Y): CA 60.304 60.304 61.295 -0.991 RESID 82 (Y): CB 37.712 37.712 38.494 -0.782 RESID 82 (Y): H 7.824 7.824 8.356 -0.532 RESID 83 (R): HA 3.709 3.709 4.236 -0.527 RESID 83 (R): CA 59.682 59.682 56.000 3.682 RESID 83 (R): CB 29.429 29.429 30.403 -0.974 RESID 83 (R): H 8.180 8.180 7.883 0.297 RESID 84 (L): HA 3.715 3.715 4.102 -0.387 RESID 84 (L): CA 58.135 58.135 57.930 0.205 RESID 84 (L): CB 41.274 41.274 42.124 -0.850 RESID 84 (L): H 8.215 8.215 7.841 0.374 RESID 85 (E): HA 3.720 3.720 4.172 -0.452 RESID 85 (E): CA 58.286 58.286 57.974 0.312 RESID 85 (E): CB 28.528 28.528 29.797 -1.269 RESID 85 (E): H 7.620 7.620 8.251 -0.631 RESID 86 (L): HA 3.663 3.663 4.444 -0.781 RESID 86 (L): CA 57.238 57.238 54.721 2.517 RESID 86 (L): CB 41.900 41.900 43.880 -1.980 RESID 86 (L): H 8.034 8.034 7.259 0.775 RESID 87 (A): HA 3.694 3.694 4.021 -0.327 RESID 87 (A): CA 54.700 54.700 55.217 -0.517 RESID 87 (A): CB 18.314 18.314 18.529 -0.215 RESID 87 (A): H 8.166 8.166 8.477 -0.311 RESID 88 (Q): HA 3.731 3.731 4.147 -0.416 RESID 88 (Q): CA 58.273 58.273 56.280 1.993 RESID 88 (Q): CB 28.090 28.090 28.333 -0.243 RESID 88 (Q): H 8.568 8.568 8.036 0.532 RESID 89 (G): CA 45.466 45.466 45.347 0.119 RESID 89 (G): H 7.812 7.812 7.529 0.283 RESID 90 (A): HA 3.703 3.703 4.420 -0.717 RESID 90 (A): CA 52.478 52.478 52.219 0.259 RESID 90 (A): CB 16.691 16.691 20.066 -3.375 RESID 90 (A): H 7.135 7.135 7.338 -0.203 RESID 91 (V): HA 3.766 3.766 3.784 -0.018 RESID 91 (V): CA 62.858 62.858 64.085 -1.227 RESID 91 (V): CB 31.648 31.648 31.638 0.010 RESID 91 (V): H 7.126 7.126 7.394 -0.268 RESID 92 (G): CA 44.736 44.736 44.538 0.198 RESID 92 (G): H 7.880 7.880 8.085 -0.205 RESID 93 (S): HA 4.279 4.279 4.759 -0.480 RESID 93 (S): CA 57.702 57.702 57.806 -0.104 RESID 93 (S): CB 63.305 63.305 66.444 -3.139 RESID 93 (S): H 7.912 7.912 7.516 0.396 RESID 94 (V): HA 3.956 3.956 4.394 -0.438 RESID 94 (V): CA 61.657 61.657 61.838 -0.181 RESID 94 (V): CB 31.967 31.967 32.303 -0.337 RESID 94 (V): H 7.912 7.912 8.323 -0.411 RESID 95 (Q): HA 4.144 4.144 4.154 -0.010 RESID 95 (Q): CA 54.802 54.802 57.570 -2.768 RESID 95 (Q): CB 28.880 28.880 28.756 0.123 RESID 95 (Q): H 8.227 8.227 8.770 -0.543 RESID 96 (I): HA 4.113 4.113 4.696 -0.583 RESID 96 (I): CA 57.053 57.053 57.834 -0.781 RESID 96 (I): CB 40.083 40.083 39.703 0.380 RESID 96 (I): H 7.718 7.718 7.385 0.333 RESID 97 (P): HA 4.219 4.219 4.608 -0.389 RESID 97 (P): CA 62.447 62.447 63.027 -0.580 RESID 97 (P): CB 31.535 31.535 32.856 -1.321 RESID 98 (V): HA 3.870 3.870 4.380 -0.510 RESID 98 (V): CA 61.853 61.853 62.491 -0.638 RESID 98 (V): CB 32.192 32.192 32.242 -0.050 RESID 98 (V): H 8.101 8.101 7.964 0.137 RESID 99 (V): HA 3.849 3.849 3.789 0.060 RESID 99 (V): CA 61.812 61.812 64.033 -2.221 RESID 99 (V): CB 32.000 32.000 30.337 1.663 RESID 99 (V): H 8.060 8.060 8.413 -0.353 RESID 100 (E): HA 4.136 4.136 4.614 -0.478 RESID 100 (E): CA 55.528 55.528 55.389 0.139 RESID 100 (E): CB 29.797 29.797 32.325 -2.528 RESID 100 (E): H 8.361 8.361 7.968 0.393 RESID 101 (V): HA 3.872 3.872 4.386 -0.514 RESID 101 (V): CA 61.631 61.631 61.215 0.416 RESID 101 (V): CB 32.400 32.400 34.684 -2.284 RESID 101 (V): H 8.056 8.056 8.150 -0.094 RESID 102 (D): HA 4.355 4.355 4.703 -0.348 RESID 102 (D): CA 53.748 53.748 54.769 -1.021 RESID 102 (D): CB 40.455 40.455 41.709 -1.254 RESID 102 (D): H 8.182 8.182 8.344 -0.162 RESID 103 (E): HA 4.037 4.037 4.765 -0.728 RESID 103 (E): CA 55.437 55.437 55.543 -0.106 RESID 103 (E): CB 29.852 29.852 31.738 -1.886 RESID 103 (E): H 8.059 8.059 8.633 -0.574 RESID 104 (L): HA 4.294 4.294 4.934 -0.640 RESID 104 (L): CA 52.196 52.196 52.840 -0.645 RESID 104 (L): CB 40.990 40.990 43.077 -2.087 RESID 104 (L): H 8.093 8.093 8.484 -0.391 RESID 105 (P): HA 4.174 4.174 4.544 -0.370 RESID 105 (P): CA 62.294 62.294 63.082 -0.788 RESID 105 (P): CB 31.442 31.442 32.026 -0.584 RESID 106 (E): HA 3.959 3.959 4.291 -0.332 RESID 106 (E): CA 56.725 56.725 57.259 -0.534 RESID 106 (E): CB 29.294 29.294 27.964 1.330 RESID 106 (E): H 8.400 8.400 8.729 -0.329 RESID 107 (G): CA 44.648 44.648 44.871 -0.223 RESID 108 (Y): HA 4.193 4.193 4.594 -0.401 RESID 108 (Y): CA 57.802 57.802 56.797 1.005 RESID 108 (Y): CB 38.204 38.204 38.826 -0.622 RESID 108 (Y): H 7.696 7.696 7.733 -0.037 RESID 109 (D): HA 4.312 4.312 4.554 -0.242 RESID 109 (D): CA 53.112 53.112 55.478 -2.366 RESID 109 (D): CB 40.552 40.552 39.678 0.873 RESID 109 (D): H 8.168 8.168 8.804 -0.636 RESID 110 (R): HA 4.015 4.015 4.517 -0.502 RESID 110 (R): CA 56.033 56.033 55.269 0.764 RESID 110 (R): CB 29.558 29.558 32.580 -3.022 RESID 110 (R): H 8.164 8.164 7.431 0.733 N HA C CA CB H RESID 5 (E): ----- -0.784 ----- 2.109 -1.219 -0.715 RESID 6 (K): ----- -0.573 ----- 0.807 -2.223 -0.007 RESID 7 (Q): ----- -0.344 ----- -0.328 -1.591 0.204 RESID 8 (K): ----- -0.968 ----- 1.457 -1.341 0.100 RESID 9 (E): ----- -0.685 ----- 2.485 -1.602 0.637 RESID 10 (Q): ----- -0.638 ----- 2.487 -2.703 0.664 RESID 11 (G): ----- ----- ----- 2.325 ----- 0.036 RESID 12 (N): ----- -0.541 ----- -0.237 -1.456 -0.242 RESID 13 (S): ----- -0.369 ----- 1.583 -1.455 0.187 RESID 14 (L): ----- -0.297 ----- 0.320 -1.310 0.133 RESID 15 (F): ----- -0.922 ----- 1.554 -0.011 0.552 RESID 16 (K): ----- -0.414 ----- 2.430 -0.965 0.545 RESID 17 (Q): ----- -0.180 ----- -1.195 0.799 -0.359 RESID 18 (G): ----- ----- ----- -1.281 ----- -0.391 RESID 19 (L): ----- -0.373 ----- -1.169 -2.689 0.405 RESID 20 (Y): ----- -0.316 ----- 0.294 -0.327 -1.000 RESID 21 (R): ----- -0.463 ----- 1.008 -1.566 0.254 RESID 22 (E): ----- -0.783 ----- 4.003 -2.841 1.030 RESID 23 (A): ----- -0.974 ----- 2.808 -4.075 0.053 RESID 24 (V): ----- -0.640 ----- 1.999 -2.009 0.044 RESID 25 (H): ----- -0.121 ----- 0.341 0.376 -1.390 RESID 26 (C): ----- -0.536 ----- 3.551 -3.323 -0.239 RESID 27 (Y): ----- -0.240 ----- 0.659 -2.558 0.702 RESID 28 (D): ----- -0.012 ----- 0.720 -0.905 1.204 RESID 29 (Q): ----- -0.254 ----- -0.710 -0.244 -1.208 RESID 30 (L): ----- -0.184 ----- 0.686 -1.364 -0.016 RESID 31 (I): ----- -0.575 ----- 0.255 0.409 -0.134 RESID 32 (T): ----- -0.743 ----- 1.159 -0.825 0.097 RESID 33 (A): ----- -0.447 ----- 0.947 -0.894 -0.129 RESID 34 (Q): ----- 0.094 ----- ----- 1.334 -0.307 RESID 35 (P): ----- 0.376 ----- -0.277 -0.462 ----- RESID 36 (Q): ----- -0.243 ----- -2.854 -0.631 -0.244 RESID 37 (N): ----- -0.149 ----- -2.163 -2.123 0.547 RESID 38 (P): ----- -0.328 ----- -1.004 -0.033 ----- RESID 39 (V): ----- -0.422 ----- 1.447 -0.263 -0.091 RESID 40 (G): ----- ----- ----- 1.468 ----- -0.595 RESID 41 (Y): ----- -0.944 ----- 2.796 -2.260 -1.658 RESID 42 (S): ----- -0.532 ----- 0.125 0.431 -0.403 RESID 43 (N): ----- -0.764 ----- 0.918 -4.994 0.020 RESID 44 (K): ----- -0.615 ----- 1.803 0.554 -0.148 RESID 45 (A): ----- -0.642 ----- 1.850 0.092 0.588 RESID 46 (M): ----- -0.598 ----- 2.766 -1.766 0.011 RESID 47 (A): ----- -0.675 ----- 2.250 -1.597 -0.032 RESID 48 (L): ----- -0.282 ----- -0.012 -2.188 0.521 RESID 49 (I): ----- -0.060 ----- 2.029 -0.291 0.345 RESID 50 (K): ----- -0.240 ----- -1.591 -2.937 -0.747 RESID 51 (L): ----- -0.452 ----- 0.338 -0.345 -0.319 RESID 52 (G): ----- ----- ----- -0.631 ----- 0.466 RESID 53 (E): ----- -0.060 ----- -1.305 -0.978 -0.307 RESID 54 (Y): ----- -0.265 ----- -1.103 -0.662 -1.234 RESID 55 (T): ----- -0.214 ----- 0.735 -1.130 -0.104 RESID 56 (Q): ----- -0.348 ----- 1.275 0.351 0.387 RESID 57 (A): ----- -0.524 ----- 0.348 -1.358 0.651 RESID 58 (I): ----- -0.534 ----- 1.461 0.315 0.349 RESID 59 (Q): ----- -0.429 ----- 0.081 -0.874 -0.848 RESID 60 (M): ----- -0.220 ----- 0.485 0.212 0.414 RESID 61 (C): ----- -0.027 ----- 0.237 -0.895 0.721 RESID 62 (Q): ----- -0.293 ----- 0.322 -0.787 -0.016 RESID 63 (Q): ----- -0.750 ----- 3.005 -1.552 0.523 RESID 64 (G): ----- ----- ----- 2.683 ----- 0.641 RESID 65 (L): ----- -0.134 ----- 0.154 -0.224 -0.062 RESID 66 (R): ----- -0.262 ----- 0.373 -0.708 -0.956 RESID 67 (Y): ----- -0.002 ----- ----- -0.670 -0.362 RESID 68 (T): ----- -0.298 ----- -1.569 -0.688 -0.355 RESID 69 (S): ----- 0.002 ----- -0.611 0.714 ----- RESID 70 (T): ----- -0.125 ----- 0.204 -0.801 0.587 RESID 71 (A): ----- -0.188 ----- -0.360 -0.569 -0.373 RESID 72 (E): ----- 0.003 ----- -0.414 -0.155 0.408 RESID 73 (H): ----- -0.037 ----- 0.446 0.809 -0.124 RESID 74 (V): ----- -0.213 ----- 0.692 -0.914 -0.215 RESID 75 (A): ----- -0.075 ----- 0.185 -1.384 0.310 RESID 76 (I): ----- 0.064 ----- -1.766 -0.449 0.180 RESID 77 (R): ----- -0.343 ----- 0.913 -0.502 -0.018 RESID 78 (S): ----- -0.587 ----- 2.167 -2.822 -0.024 RESID 79 (K): ----- -0.258 ----- -0.113 -0.805 -0.308 RESID 80 (L): ----- -0.545 ----- 1.059 0.512 0.849 RESID 81 (Q): ----- -0.357 ----- -0.302 -0.829 0.286 RESID 82 (Y): ----- -0.174 ----- -0.991 -0.782 -0.532 RESID 83 (R): ----- -0.527 ----- 3.682 -0.974 0.297 RESID 84 (L): ----- -0.387 ----- 0.205 -0.850 0.374 RESID 85 (E): ----- -0.452 ----- 0.312 -1.269 -0.631 RESID 86 (L): ----- -0.781 ----- 2.517 -1.980 0.775 RESID 87 (A): ----- -0.327 ----- -0.517 -0.215 -0.311 RESID 88 (Q): ----- -0.416 ----- 1.993 -0.243 0.532 RESID 89 (G): ----- ----- ----- 0.119 ----- 0.283 RESID 90 (A): ----- -0.717 ----- 0.259 -3.375 -0.203 RESID 91 (V): ----- -0.018 ----- -1.227 0.010 -0.268 RESID 92 (G): ----- ----- ----- 0.198 ----- -0.205 RESID 93 (S): ----- -0.480 ----- -0.104 -3.139 0.396 RESID 94 (V): ----- -0.438 ----- -0.181 -0.337 -0.411 RESID 95 (Q): ----- -0.010 ----- -2.768 0.123 -0.543 RESID 96 (I): ----- -0.583 ----- -0.781 0.380 0.333 RESID 97 (P): ----- -0.389 ----- -0.580 -1.321 ----- RESID 98 (V): ----- -0.510 ----- -0.638 -0.050 0.137 RESID 99 (V): ----- 0.060 ----- -2.221 1.663 -0.353 RESID 100 (E): ----- -0.478 ----- 0.139 -2.528 0.393 RESID 101 (V): ----- -0.514 ----- 0.416 -2.284 -0.094 RESID 102 (D): ----- -0.348 ----- -1.021 -1.254 -0.162 RESID 103 (E): ----- -0.728 ----- -0.106 -1.886 -0.574 RESID 104 (L): ----- -0.640 ----- -0.645 -2.087 -0.391 RESID 105 (P): ----- -0.370 ----- -0.788 -0.584 ----- RESID 106 (E): ----- -0.332 ----- -0.534 1.330 -0.329 RESID 107 (G): ----- ----- ----- -0.223 ----- ----- RESID 108 (Y): ----- -0.401 ----- 1.005 -0.622 -0.037 RESID 109 (D): ----- -0.242 ----- -2.366 0.873 -0.636 RESID 110 (R): ----- -0.502 ----- 0.764 -3.022 0.733 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 115 Average Difference: 0.397 +/- 0.285 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: 1.477 ppm Count: 105 Average Difference: -0.442 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 99 Average Difference: 0.974 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 101 Average Difference: 0.016 +/- 0.525 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.058 -0.261 RESID 4 (F): CA 61.056 61.056 61.193 -0.137 RESID 4 (F): CB 39.377 39.377 39.004 0.373 RESID 4 (F): H 8.185 8.185 8.598 -0.413 RESID 5 (E): HA 3.762 3.762 4.254 -0.492 RESID 5 (E): CA 58.630 58.630 58.633 -0.003 RESID 5 (E): CB 28.448 28.448 29.161 -0.713 RESID 5 (E): H 7.851 7.851 8.720 -0.869 RESID 6 (K): HA 3.870 3.870 4.054 -0.184 RESID 6 (K): CA 58.668 58.668 58.536 0.132 RESID 6 (K): CB 31.571 31.571 31.821 -0.250 RESID 6 (K): H 7.857 7.857 7.983 -0.126 RESID 7 (Q): HA 3.859 3.859 4.217 -0.358 RESID 7 (Q): CA 57.900 57.900 57.862 0.038 RESID 7 (Q): CB 27.345 27.345 28.999 -1.654 RESID 7 (Q): H 8.147 8.147 7.732 0.414 RESID 8 (K): HA 3.451 3.451 4.492 -1.041 RESID 8 (K): CA 59.742 59.742 58.509 1.233 RESID 8 (K): CB 31.094 31.094 32.770 -1.676 RESID 8 (K): H 8.088 8.088 7.438 0.650 RESID 9 (E): HA 3.885 3.885 4.546 -0.661 RESID 9 (E): CA 58.412 58.412 56.467 1.945 RESID 9 (E): CB 28.592 28.592 29.589 -0.997 RESID 9 (E): H 8.082 8.082 7.983 0.099 RESID 10 (Q): HA 3.936 3.936 4.516 -0.580 RESID 10 (Q): CA 58.261 58.261 56.213 2.048 RESID 10 (Q): CB 27.478 27.478 30.085 -2.607 RESID 10 (Q): H 8.115 8.115 7.555 0.560 RESID 11 (G): CA 47.285 47.285 44.491 2.794 RESID 11 (G): H 8.306 8.306 8.327 -0.021 RESID 12 (N): HA 4.344 4.344 4.838 -0.494 RESID 12 (N): CA 54.928 54.928 55.190 -0.262 RESID 12 (N): CB 36.428 36.428 37.256 -0.828 RESID 12 (N): H 8.516 8.516 8.527 -0.011 RESID 13 (S): HA 4.071 4.071 4.455 -0.384 RESID 13 (S): CA 61.067 61.067 59.399 1.668 RESID 13 (S): CB 62.038 62.038 63.110 -1.072 RESID 13 (S): H 8.292 8.292 8.008 0.284 RESID 14 (L): HA 3.789 3.789 4.072 -0.283 RESID 14 (L): CA 57.578 57.578 57.389 0.189 RESID 14 (L): CB 40.268 40.268 41.793 -1.525 RESID 14 (L): H 7.906 7.906 8.032 -0.126 RESID 15 (F): HA 3.452 3.452 4.411 -0.959 RESID 15 (F): CA 61.929 61.929 59.913 2.016 RESID 15 (F): CB 39.374 39.374 39.379 -0.005 RESID 15 (F): H 8.761 8.761 8.036 0.725 RESID 16 (K): HA 3.830 3.830 4.102 -0.272 RESID 16 (K): CA 58.832 58.832 56.654 2.179 RESID 16 (K): CB 31.824 31.824 32.553 -0.729 RESID 16 (K): H 8.283 8.283 7.922 0.361 RESID 17 (Q): HA 4.016 4.016 4.234 -0.218 RESID 17 (Q): CA 55.409 55.409 57.266 -1.857 RESID 17 (Q): CB 29.972 29.972 29.164 0.808 RESID 17 (Q): H 7.205 7.205 7.813 -0.608 RESID 18 (G): CA 43.590 43.590 44.704 -1.114 RESID 18 (G): H 7.432 7.432 8.174 -0.742 RESID 19 (L): HA 4.140 4.140 4.534 -0.394 RESID 19 (L): CA 51.818 51.818 53.184 -1.366 RESID 19 (L): CB 38.032 38.032 40.833 -2.801 RESID 19 (L): H 7.400 7.400 7.320 0.080 RESID 20 (Y): HA 3.874 3.874 4.292 -0.418 RESID 20 (Y): CA 60.991 60.991 60.195 0.796 RESID 20 (Y): CB 37.343 37.343 37.328 0.015 RESID 20 (Y): H 6.471 6.471 7.609 -1.138 RESID 21 (R): HA 3.649 3.649 4.056 -0.407 RESID 21 (R): CA 58.639 58.639 58.480 0.159 RESID 21 (R): CB 27.920 27.920 29.345 -1.425 RESID 21 (R): H 8.824 8.824 8.439 0.385 RESID 22 (E): HA 3.723 3.723 4.267 -0.544 RESID 22 (E): CA 59.653 59.653 58.268 1.385 RESID 22 (E): CB 27.626 27.626 29.525 -1.899 RESID 22 (E): H 9.162 9.162 8.120 1.042 RESID 23 (A): HA 3.502 3.502 4.016 -0.514 RESID 23 (A): CA 55.223 55.223 54.531 0.692 RESID 23 (A): CB 16.661 16.661 18.336 -1.675 RESID 23 (A): H 8.175 8.175 7.685 0.490 RESID 24 (V): HA 3.131 3.131 3.762 -0.631 RESID 24 (V): CA 67.992 67.992 65.824 2.168 RESID 24 (V): CB 30.527 30.527 31.437 -0.910 RESID 24 (V): H 8.104 8.104 7.810 0.294 RESID 25 (H): HA 4.250 4.250 4.386 -0.136 RESID 25 (H): CA 59.103 59.103 58.697 0.406 RESID 25 (H): CB 29.241 29.241 28.687 0.554 RESID 25 (H): H 7.151 7.151 8.458 -1.307 RESID 26 (C): HA 3.869 3.869 4.402 -0.533 RESID 26 (C): CA 62.417 62.417 58.834 3.583 RESID 26 (C): CB 25.995 25.995 29.276 -3.281 RESID 26 (C): H 7.127 7.127 7.165 -0.038 RESID 27 (Y): HA 4.278 4.278 4.514 -0.236 RESID 27 (Y): CA 57.449 57.449 56.956 0.493 RESID 27 (Y): CB 35.722 35.722 38.663 -2.941 RESID 27 (Y): H 8.349 8.349 7.494 0.855 RESID 28 (D): HA 4.281 4.281 4.257 0.024 RESID 28 (D): CA 57.195 57.195 56.451 0.744 RESID 28 (D): CB 39.993 39.993 41.031 -1.038 RESID 28 (D): H 9.039 9.039 7.547 1.492 RESID 29 (Q): HA 3.828 3.828 4.060 -0.232 RESID 29 (Q): CA 57.354 57.354 58.105 -0.751 RESID 29 (Q): CB 27.411 27.411 27.590 -0.179 RESID 29 (Q): H 7.158 7.158 8.418 -1.260 RESID 30 (L): HA 3.793 3.793 3.866 -0.073 RESID 30 (L): CA 56.887 56.887 56.370 0.517 RESID 30 (L): CB 39.013 39.013 40.512 -1.499 RESID 30 (L): H 7.275 7.275 7.275 -0.000 RESID 31 (I): HA 3.123 3.123 3.702 -0.579 RESID 31 (I): CA 64.236 64.236 63.891 0.345 RESID 31 (I): CB 37.988 37.988 37.566 0.423 RESID 31 (I): H 7.116 7.116 7.253 -0.137 RESID 32 (T): HA 3.595 3.595 4.335 -0.740 RESID 32 (T): CA 65.195 65.195 63.966 1.229 RESID 32 (T): CB 68.221 68.221 69.044 -0.823 RESID 32 (T): H 7.612 7.612 7.497 0.115 RESID 33 (A): HA 4.014 4.014 4.482 -0.468 RESID 33 (A): CA 54.048 54.048 52.976 1.072 RESID 33 (A): CB 19.326 19.326 20.254 -0.928 RESID 33 (A): H 7.474 7.474 7.556 -0.082 RESID 34 (Q): HA 4.608 4.608 4.507 0.101 RESID 34 (Q): CB 29.500 29.500 27.894 1.606 RESID 34 (Q): H 7.800 7.800 8.128 -0.328 RESID 35 (P): HA 4.579 4.579 4.189 0.390 RESID 35 (P): CA 63.794 63.794 64.124 -0.330 RESID 35 (P): CB 31.466 31.466 31.808 -0.343 RESID 36 (Q): HA 3.074 3.074 3.578 -0.504 RESID 36 (Q): CA 53.509 53.509 56.574 -3.065 RESID 36 (Q): CB 26.480 26.480 27.354 -0.874 RESID 36 (Q): H 8.157 8.157 8.520 -0.363 RESID 37 (N): HA 4.894 4.894 4.987 -0.093 RESID 37 (N): CA 48.566 48.566 50.416 -1.850 RESID 37 (N): CB 39.206 39.206 40.974 -1.768 RESID 37 (N): H 7.607 7.607 7.024 0.583 RESID 38 (P): HA 4.365 4.365 4.599 -0.234 RESID 38 (P): CA 63.962 63.962 64.792 -0.830 RESID 38 (P): CB 32.142 32.142 32.231 -0.089 RESID 39 (V): HA 3.408 3.408 3.818 -0.410 RESID 39 (V): CA 65.809 65.809 64.077 1.732 RESID 39 (V): CB 31.405 31.405 31.464 -0.059 RESID 39 (V): H 8.046 8.046 8.130 -0.084 RESID 40 (G): CA 48.097 48.097 46.620 1.477 RESID 40 (G): H 7.179 7.179 7.789 -0.610 RESID 41 (Y): HA 3.681 3.681 4.608 -0.927 RESID 41 (Y): CA 60.760 60.760 57.709 3.051 RESID 41 (Y): CB 37.261 37.261 39.331 -2.070 RESID 41 (Y): H 6.239 6.239 7.983 -1.744 RESID 42 (S): HA 3.677 3.677 4.144 -0.467 RESID 42 (S): CA 60.490 60.490 60.764 -0.274 RESID 42 (S): CB 63.130 63.130 62.683 0.447 RESID 42 (S): H 7.655 7.655 8.170 -0.515 RESID 43 (N): HA 3.737 3.737 4.510 -0.773 RESID 43 (N): CA 54.810 54.810 54.153 0.657 RESID 43 (N): CB 33.790 33.790 38.807 -5.017 RESID 43 (N): H 7.880 7.880 7.862 0.017 RESID 44 (K): HA 3.680 3.680 4.254 -0.574 RESID 44 (K): CA 60.631 60.631 59.362 1.269 RESID 44 (K): CB 32.881 32.881 32.553 0.328 RESID 44 (K): H 7.899 7.899 7.970 -0.071 RESID 45 (A): HA 3.671 3.671 4.172 -0.501 RESID 45 (A): CA 55.492 55.492 54.065 1.427 RESID 45 (A): CB 18.800 18.800 18.605 0.195 RESID 45 (A): H 8.355 8.355 8.012 0.343 RESID 46 (M): HA 3.982 3.982 4.616 -0.634 RESID 46 (M): CA 57.400 57.400 54.824 2.576 RESID 46 (M): CB 32.464 32.464 34.089 -1.625 RESID 46 (M): H 7.288 7.288 7.301 -0.013 RESID 47 (A): HA 4.009 4.009 4.347 -0.338 RESID 47 (A): CA 55.099 55.099 52.436 2.663 RESID 47 (A): CB 18.343 18.343 19.979 -1.636 RESID 47 (A): H 7.511 7.511 7.238 0.273 RESID 48 (L): HA 3.731 3.731 4.195 -0.464 RESID 48 (L): CA 57.358 57.358 56.290 1.068 RESID 48 (L): CB 40.440 40.440 43.290 -2.850 RESID 48 (L): H 8.337 8.337 7.878 0.459 RESID 49 (I): HA 3.084 3.084 3.121 -0.037 RESID 49 (I): CA 65.816 65.816 63.984 1.831 RESID 49 (I): CB 37.182 37.182 36.877 0.305 RESID 49 (I): H 8.210 8.210 7.569 0.641 RESID 50 (K): HA 3.649 3.649 3.999 -0.350 RESID 50 (K): CA 56.053 56.053 57.756 -1.703 RESID 50 (K): CB 28.625 28.625 31.457 -2.832 RESID 50 (K): H 7.042 7.042 8.127 -1.085 RESID 51 (L): HA 4.015 4.015 4.607 -0.592 RESID 51 (L): CA 54.387 54.387 54.555 -0.168 RESID 51 (L): CB 43.192 43.192 43.346 -0.154 RESID 51 (L): H 6.940 6.940 7.202 -0.262 RESID 52 (G): CA 44.130 44.130 45.569 -1.439 RESID 52 (G): H 7.478 7.478 7.791 -0.313 RESID 53 (E): HA 4.282 4.282 4.368 -0.086 RESID 53 (E): CA 53.077 53.077 54.599 -1.522 RESID 53 (E): CB 26.912 26.912 27.592 -0.680 RESID 53 (E): H 7.574 7.574 8.280 -0.706 RESID 54 (Y): HA 3.784 3.784 4.098 -0.314 RESID 54 (Y): CA 60.966 60.966 62.144 -1.178 RESID 54 (Y): CB 37.351 37.351 38.093 -0.742 RESID 54 (Y): H 6.775 6.775 8.197 -1.422 RESID 55 (T): HA 3.736 3.736 3.980 -0.244 RESID 55 (T): CA 66.526 66.526 66.436 0.090 RESID 55 (T): CB 67.280 67.280 68.246 -0.966 RESID 55 (T): H 8.439 8.439 8.583 -0.144 RESID 56 (Q): HA 3.994 3.994 4.435 -0.441 RESID 56 (Q): CA 58.469 58.469 56.550 1.919 RESID 56 (Q): CB 28.614 28.614 29.106 -0.492 RESID 56 (Q): H 8.211 8.211 8.165 0.046 RESID 57 (A): HA 3.676 3.676 4.297 -0.621 RESID 57 (A): CA 54.841 54.841 54.133 0.708 RESID 57 (A): CB 18.034 18.034 19.339 -1.305 RESID 57 (A): H 8.172 8.172 7.293 0.879 RESID 58 (I): HA 3.193 3.193 3.608 -0.415 RESID 58 (I): CA 66.031 66.031 65.547 0.484 RESID 58 (I): CB 38.064 38.064 38.030 0.034 RESID 58 (I): H 8.283 8.283 8.407 -0.124 RESID 59 (Q): HA 3.726 3.726 4.153 -0.427 RESID 59 (Q): CA 58.242 58.242 58.057 0.185 RESID 59 (Q): CB 27.488 27.488 28.660 -1.172 RESID 59 (Q): H 7.157 7.157 8.242 -1.085 RESID 60 (M): HA 4.466 4.466 4.825 -0.359 RESID 60 (M): CA 56.520 56.520 56.137 0.383 RESID 60 (M): CB 34.633 34.633 34.546 0.087 RESID 60 (M): H 8.088 8.088 7.855 0.233 RESID 61 (C): HA 3.921 3.921 4.052 -0.131 RESID 61 (C): CA 63.386 63.386 64.006 -0.620 RESID 61 (C): CB 27.292 27.292 27.209 0.083 RESID 61 (C): H 8.384 8.384 8.455 -0.071 RESID 62 (Q): HA 3.717 3.717 3.972 -0.255 RESID 62 (Q): CA 58.400 58.400 58.653 -0.253 RESID 62 (Q): CB 27.400 27.400 28.538 -1.138 RESID 62 (Q): H 8.274 8.274 7.723 0.551 RESID 63 (Q): HA 3.517 3.517 4.116 -0.599 RESID 63 (Q): CA 58.183 58.183 57.541 0.642 RESID 63 (Q): CB 27.937 27.937 28.691 -0.754 RESID 63 (Q): H 7.749 7.749 8.213 -0.464 RESID 64 (G): CA 47.401 47.401 45.977 1.424 RESID 64 (G): H 8.029 8.029 7.483 0.546 RESID 65 (L): HA 3.910 3.910 4.078 -0.168 RESID 65 (L): CA 56.300 56.300 55.645 0.655 RESID 65 (L): CB 41.395 41.395 41.524 -0.129 RESID 65 (L): H 7.908 7.908 7.475 0.433 RESID 66 (R): HA 3.649 3.649 3.905 -0.256 RESID 66 (R): CA 57.624 57.624 57.282 0.342 RESID 66 (R): CB 28.748 28.748 29.724 -0.976 RESID 66 (R): H 6.974 6.974 6.997 -0.023 RESID 67 (Y): HA 4.709 4.709 4.688 0.021 RESID 67 (Y): CB 38.621 38.621 39.171 -0.550 RESID 67 (Y): H 7.069 7.069 7.343 -0.274 RESID 68 (T): HA 4.370 4.370 4.627 -0.257 RESID 68 (T): CA 59.524 59.524 61.023 -1.499 RESID 68 (T): CB 69.067 69.067 69.788 -0.721 RESID 68 (T): H 7.041 7.041 7.259 -0.218 RESID 69 (S): HA 4.317 4.317 4.410 -0.093 RESID 69 (S): CA 58.836 58.836 60.295 -1.459 RESID 69 (S): CB 63.332 63.332 62.902 0.430 RESID 70 (T): HA 4.321 4.321 4.508 -0.187 RESID 70 (T): CA 60.639 60.639 60.584 0.055 RESID 70 (T): CB 69.491 69.491 70.318 -0.827 RESID 70 (T): H 7.816 7.816 7.131 0.685 RESID 71 (A): HA 3.999 3.999 4.187 -0.188 RESID 71 (A): CA 53.708 53.708 54.111 -0.403 RESID 71 (A): CB 18.000 18.000 18.573 -0.573 RESID 71 (A): H 8.433 8.433 8.803 -0.370 RESID 72 (E): HA 3.968 3.968 3.970 -0.002 RESID 72 (E): CA 57.354 57.354 57.781 -0.427 RESID 72 (E): CB 28.943 28.943 29.120 -0.177 RESID 72 (E): H 8.197 8.197 7.818 0.379 RESID 73 (H): HA 4.850 4.850 4.945 -0.095 RESID 73 (H): CA 55.123 55.123 54.829 0.294 RESID 73 (H): CB 30.987 30.987 30.161 0.826 RESID 73 (H): H 7.525 7.525 7.646 -0.121 RESID 74 (V): HA 3.510 3.510 3.623 -0.113 RESID 74 (V): CA 66.156 66.156 65.721 0.435 RESID 74 (V): CB 31.186 31.186 31.998 -0.812 RESID 74 (V): H 7.204 7.204 7.271 -0.067 RESID 75 (A): HA 4.101 4.101 4.207 -0.106 RESID 75 (A): CA 54.500 54.500 54.216 0.284 RESID 75 (A): CB 17.282 17.282 18.608 -1.326 RESID 75 (A): H 8.494 8.494 8.105 0.389 RESID 76 (I): HA 3.864 3.864 3.765 0.099 RESID 76 (I): CA 62.100 62.100 63.880 -1.780 RESID 76 (I): CB 37.072 37.072 37.477 -0.405 RESID 76 (I): H 7.972 7.972 7.888 0.084 RESID 77 (R): HA 3.734 3.734 4.058 -0.324 RESID 77 (R): CA 59.732 59.732 58.745 0.987 RESID 77 (R): CB 29.800 29.800 30.310 -0.510 RESID 77 (R): H 8.540 8.540 8.559 -0.019 RESID 78 (S): HA 4.096 4.096 4.594 -0.498 RESID 78 (S): CA 61.213 61.213 59.643 1.570 RESID 78 (S): CB 62.023 62.023 64.770 -2.747 RESID 78 (S): H 7.689 7.689 8.102 -0.413 RESID 79 (K): HA 3.998 3.998 4.415 -0.417 RESID 79 (K): CA 58.682 58.682 56.243 2.439 RESID 79 (K): CB 31.678 31.678 32.008 -0.330 RESID 79 (K): H 7.328 7.328 7.665 -0.337 RESID 80 (L): HA 3.699 3.699 4.489 -0.790 RESID 80 (L): CA 58.230 58.230 54.770 3.460 RESID 80 (L): CB 42.289 42.289 41.929 0.360 RESID 80 (L): H 8.470 8.470 7.526 0.944 RESID 81 (Q): HA 3.699 3.699 4.385 -0.686 RESID 81 (Q): CA 58.309 58.309 57.205 1.104 RESID 81 (Q): CB 27.518 27.518 30.688 -3.170 RESID 81 (Q): H 8.381 8.381 7.326 1.055 RESID 82 (Y): HA 4.130 4.130 4.281 -0.151 RESID 82 (Y): CA 60.304 60.304 62.123 -1.819 RESID 82 (Y): CB 37.712 37.712 38.686 -0.974 RESID 82 (Y): H 7.824 7.824 8.378 -0.554 RESID 83 (R): HA 3.709 3.709 4.071 -0.362 RESID 83 (R): CA 59.682 59.682 57.334 2.348 RESID 83 (R): CB 29.429 29.429 29.595 -0.166 RESID 83 (R): H 8.180 8.180 8.179 0.001 RESID 84 (L): HA 3.715 3.715 4.120 -0.406 RESID 84 (L): CA 58.135 58.135 57.676 0.459 RESID 84 (L): CB 41.274 41.274 42.027 -0.753 RESID 84 (L): H 8.215 8.215 8.029 0.186 RESID 85 (E): HA 3.720 3.720 4.173 -0.453 RESID 85 (E): CA 58.286 58.286 57.856 0.430 RESID 85 (E): CB 28.528 28.528 29.716 -1.188 RESID 85 (E): H 7.620 7.620 8.109 -0.489 RESID 86 (L): HA 3.663 3.663 4.442 -0.779 RESID 86 (L): CA 57.238 57.238 54.733 2.505 RESID 86 (L): CB 41.900 41.900 43.670 -1.770 RESID 86 (L): H 8.034 8.034 7.285 0.749 RESID 87 (A): HA 3.694 3.694 3.879 -0.185 RESID 87 (A): CA 54.700 54.700 55.146 -0.446 RESID 87 (A): CB 18.314 18.314 18.550 -0.236 RESID 87 (A): H 8.166 8.166 8.371 -0.205 RESID 88 (Q): HA 3.731 3.731 4.136 -0.405 RESID 88 (Q): CA 58.273 58.273 56.838 1.435 RESID 88 (Q): CB 28.090 28.090 28.503 -0.413 RESID 88 (Q): H 8.568 8.568 7.891 0.677 RESID 89 (G): CA 45.466 45.466 45.059 0.407 RESID 89 (G): H 7.812 7.812 7.546 0.266 RESID 90 (A): HA 3.703 3.703 4.651 -0.948 RESID 90 (A): CA 52.478 52.478 52.252 0.227 RESID 90 (A): CB 16.691 16.691 19.850 -3.159 RESID 90 (A): H 7.135 7.135 7.409 -0.274 RESID 91 (V): HA 3.766 3.766 3.849 -0.083 RESID 91 (V): CA 62.858 62.858 63.845 -0.987 RESID 91 (V): CB 31.648 31.648 32.326 -0.678 RESID 91 (V): H 7.126 7.126 7.686 -0.560 RESID 92 (G): CA 44.736 44.736 44.003 0.733 RESID 92 (G): H 7.880 7.880 8.013 -0.133 RESID 93 (S): HA 4.279 4.279 4.280 -0.001 RESID 93 (S): CA 57.702 57.702 59.347 -1.645 RESID 93 (S): CB 63.305 63.305 63.061 0.244 RESID 93 (S): H 7.912 7.912 8.086 -0.174 RESID 94 (V): HA 3.956 3.956 4.217 -0.261 RESID 94 (V): CA 61.657 61.657 62.176 -0.519 RESID 94 (V): CB 31.967 31.967 30.581 1.385 RESID 94 (V): H 7.912 7.912 8.456 -0.544 RESID 95 (Q): HA 4.144 4.144 4.303 -0.159 RESID 95 (Q): CA 54.802 54.802 56.524 -1.722 RESID 95 (Q): CB 28.880 28.880 26.306 2.574 RESID 95 (Q): H 8.227 8.227 8.762 -0.535 RESID 96 (I): HA 4.113 4.113 4.394 -0.281 RESID 96 (I): CA 57.053 57.053 60.542 -3.489 RESID 96 (I): CB 40.083 40.083 37.627 2.456 RESID 96 (I): H 7.718 7.718 7.605 0.113 RESID 97 (P): HA 4.219 4.219 4.413 -0.194 RESID 97 (P): CA 62.447 62.447 63.423 -0.976 RESID 97 (P): CB 31.535 31.535 32.413 -0.878 RESID 98 (V): HA 3.870 3.870 4.194 -0.324 RESID 98 (V): CA 61.853 61.853 62.522 -0.669 RESID 98 (V): CB 32.192 32.192 32.671 -0.479 RESID 98 (V): H 8.101 8.101 8.001 0.100 RESID 99 (V): HA 3.849 3.849 3.751 0.098 RESID 99 (V): CA 61.812 61.812 63.664 -1.852 RESID 99 (V): CB 32.000 32.000 30.403 1.597 RESID 99 (V): H 8.060 8.060 7.854 0.206 RESID 100 (E): HA 4.136 4.136 4.174 -0.038 RESID 100 (E): CA 55.528 55.528 56.981 -1.454 RESID 100 (E): CB 29.797 29.797 30.349 -0.552 RESID 100 (E): H 8.361 8.361 8.203 0.159 RESID 101 (V): HA 3.872 3.872 4.458 -0.586 RESID 101 (V): CA 61.631 61.631 61.580 0.051 RESID 101 (V): CB 32.400 32.400 34.290 -1.890 RESID 101 (V): H 8.056 8.056 8.559 -0.503 RESID 102 (D): HA 4.355 4.355 5.030 -0.675 RESID 102 (D): CA 53.748 53.748 53.654 0.094 RESID 102 (D): CB 40.455 40.455 43.694 -3.239 RESID 102 (D): H 8.182 8.182 8.653 -0.471 RESID 103 (E): HA 4.037 4.037 4.541 -0.504 RESID 103 (E): CA 55.437 55.437 55.544 -0.107 RESID 103 (E): CB 29.852 29.852 31.082 -1.230 RESID 103 (E): H 8.059 8.059 8.342 -0.283 RESID 104 (L): HA 4.294 4.294 4.327 -0.033 RESID 104 (L): CA 52.196 52.196 53.955 -1.759 RESID 104 (L): CB 40.990 40.990 41.000 -0.010 RESID 104 (L): H 8.093 8.093 8.238 -0.145 RESID 105 (P): HA 4.174 4.174 4.573 -0.399 RESID 105 (P): CA 62.294 62.294 62.957 -0.663 RESID 105 (P): CB 31.442 31.442 32.292 -0.850 RESID 106 (E): HA 3.959 3.959 4.255 -0.296 RESID 106 (E): CA 56.725 56.725 56.889 -0.164 RESID 106 (E): CB 29.294 29.294 28.576 0.718 RESID 106 (E): H 8.400 8.400 8.658 -0.258 RESID 107 (G): CA 44.648 44.648 45.155 -0.507 RESID 108 (Y): HA 4.193 4.193 4.599 -0.406 RESID 108 (Y): CA 57.802 57.802 57.131 0.671 RESID 108 (Y): CB 38.204 38.204 39.346 -1.142 RESID 108 (Y): H 7.696 7.696 8.056 -0.360 RESID 109 (D): HA 4.312 4.312 4.679 -0.367 RESID 109 (D): CA 53.112 53.112 53.818 -0.706 RESID 109 (D): CB 40.552 40.552 41.280 -0.728 RESID 109 (D): H 8.168 8.168 8.601 -0.433 RESID 110 (R): HA 4.015 4.015 4.483 -0.468 RESID 110 (R): CA 56.033 56.033 55.718 0.315 RESID 110 (R): CB 29.558 29.558 31.218 -1.661 RESID 110 (R): H 8.164 8.164 7.876 0.288 N HA C CA CB H RESID 5 (E): ----- -0.492 ----- -0.003 -0.713 -0.869 RESID 6 (K): ----- -0.184 ----- 0.132 -0.250 -0.126 RESID 7 (Q): ----- -0.358 ----- 0.038 -1.654 0.414 RESID 8 (K): ----- -1.041 ----- 1.233 -1.676 0.650 RESID 9 (E): ----- -0.661 ----- 1.945 -0.997 0.099 RESID 10 (Q): ----- -0.580 ----- 2.048 -2.607 0.560 RESID 11 (G): ----- ----- ----- 2.794 ----- -0.021 RESID 12 (N): ----- -0.494 ----- -0.262 -0.828 -0.011 RESID 13 (S): ----- -0.384 ----- 1.668 -1.072 0.284 RESID 14 (L): ----- -0.283 ----- 0.189 -1.525 -0.126 RESID 15 (F): ----- -0.959 ----- 2.016 -0.005 0.725 RESID 16 (K): ----- -0.272 ----- 2.179 -0.729 0.361 RESID 17 (Q): ----- -0.218 ----- -1.857 0.808 -0.608 RESID 18 (G): ----- ----- ----- -1.114 ----- -0.742 RESID 19 (L): ----- -0.394 ----- -1.366 -2.801 0.080 RESID 20 (Y): ----- -0.418 ----- 0.796 0.015 -1.138 RESID 21 (R): ----- -0.407 ----- 0.159 -1.425 0.385 RESID 22 (E): ----- -0.544 ----- 1.385 -1.899 1.042 RESID 23 (A): ----- -0.514 ----- 0.692 -1.675 0.490 RESID 24 (V): ----- -0.631 ----- 2.168 -0.910 0.294 RESID 25 (H): ----- -0.136 ----- 0.406 0.554 -1.307 RESID 26 (C): ----- -0.533 ----- 3.583 -3.281 -0.038 RESID 27 (Y): ----- -0.236 ----- 0.493 -2.941 0.855 RESID 28 (D): ----- 0.024 ----- 0.744 -1.038 1.492 RESID 29 (Q): ----- -0.232 ----- -0.751 -0.179 -1.260 RESID 30 (L): ----- -0.073 ----- 0.517 -1.499 -0.000 RESID 31 (I): ----- -0.579 ----- 0.345 0.423 -0.137 RESID 32 (T): ----- -0.740 ----- 1.229 -0.823 0.115 RESID 33 (A): ----- -0.468 ----- 1.072 -0.928 -0.082 RESID 34 (Q): ----- 0.101 ----- ----- 1.606 -0.328 RESID 35 (P): ----- 0.390 ----- -0.330 -0.343 ----- RESID 36 (Q): ----- -0.504 ----- -3.065 -0.874 -0.363 RESID 37 (N): ----- -0.093 ----- -1.850 -1.768 0.583 RESID 38 (P): ----- -0.234 ----- -0.830 -0.089 ----- RESID 39 (V): ----- -0.410 ----- 1.732 -0.059 -0.084 RESID 40 (G): ----- ----- ----- 1.477 ----- -0.610 RESID 41 (Y): ----- -0.927 ----- 3.051 -2.070 -1.744 RESID 42 (S): ----- -0.467 ----- -0.274 0.447 -0.515 RESID 43 (N): ----- -0.773 ----- 0.657 -5.017 0.017 RESID 44 (K): ----- -0.574 ----- 1.269 0.328 -0.071 RESID 45 (A): ----- -0.501 ----- 1.427 0.195 0.343 RESID 46 (M): ----- -0.634 ----- 2.576 -1.625 -0.013 RESID 47 (A): ----- -0.338 ----- 2.663 -1.636 0.273 RESID 48 (L): ----- -0.464 ----- 1.068 -2.850 0.459 RESID 49 (I): ----- -0.037 ----- 1.831 0.305 0.641 RESID 50 (K): ----- -0.350 ----- -1.703 -2.832 -1.085 RESID 51 (L): ----- -0.592 ----- -0.168 -0.154 -0.262 RESID 52 (G): ----- ----- ----- -1.439 ----- -0.313 RESID 53 (E): ----- -0.086 ----- -1.522 -0.680 -0.706 RESID 54 (Y): ----- -0.314 ----- -1.178 -0.742 -1.422 RESID 55 (T): ----- -0.244 ----- 0.090 -0.966 -0.144 RESID 56 (Q): ----- -0.441 ----- 1.919 -0.492 0.046 RESID 57 (A): ----- -0.621 ----- 0.708 -1.305 0.879 RESID 58 (I): ----- -0.415 ----- 0.484 0.034 -0.124 RESID 59 (Q): ----- -0.427 ----- 0.185 -1.172 -1.085 RESID 60 (M): ----- -0.359 ----- 0.383 0.087 0.233 RESID 61 (C): ----- -0.131 ----- -0.620 0.083 -0.071 RESID 62 (Q): ----- -0.255 ----- -0.253 -1.138 0.551 RESID 63 (Q): ----- -0.599 ----- 0.642 -0.754 -0.464 RESID 64 (G): ----- ----- ----- 1.424 ----- 0.546 RESID 65 (L): ----- -0.168 ----- 0.655 -0.129 0.433 RESID 66 (R): ----- -0.256 ----- 0.342 -0.976 -0.023 RESID 67 (Y): ----- 0.021 ----- ----- -0.550 -0.274 RESID 68 (T): ----- -0.257 ----- -1.499 -0.721 -0.218 RESID 69 (S): ----- -0.093 ----- -1.459 0.430 ----- RESID 70 (T): ----- -0.187 ----- 0.055 -0.827 0.685 RESID 71 (A): ----- -0.188 ----- -0.403 -0.573 -0.370 RESID 72 (E): ----- -0.002 ----- -0.427 -0.177 0.379 RESID 73 (H): ----- -0.095 ----- 0.294 0.826 -0.121 RESID 74 (V): ----- -0.113 ----- 0.435 -0.812 -0.067 RESID 75 (A): ----- -0.106 ----- 0.284 -1.326 0.389 RESID 76 (I): ----- 0.099 ----- -1.780 -0.405 0.084 RESID 77 (R): ----- -0.324 ----- 0.987 -0.510 -0.019 RESID 78 (S): ----- -0.498 ----- 1.570 -2.747 -0.413 RESID 79 (K): ----- -0.417 ----- 2.439 -0.330 -0.337 RESID 80 (L): ----- -0.790 ----- 3.460 0.360 0.944 RESID 81 (Q): ----- -0.686 ----- 1.104 -3.170 1.055 RESID 82 (Y): ----- -0.151 ----- -1.819 -0.974 -0.554 RESID 83 (R): ----- -0.362 ----- 2.348 -0.166 0.001 RESID 84 (L): ----- -0.406 ----- 0.459 -0.753 0.186 RESID 85 (E): ----- -0.453 ----- 0.430 -1.188 -0.489 RESID 86 (L): ----- -0.779 ----- 2.505 -1.770 0.749 RESID 87 (A): ----- -0.185 ----- -0.446 -0.236 -0.205 RESID 88 (Q): ----- -0.405 ----- 1.435 -0.413 0.677 RESID 89 (G): ----- ----- ----- 0.407 ----- 0.266 RESID 90 (A): ----- -0.948 ----- 0.227 -3.159 -0.274 RESID 91 (V): ----- -0.083 ----- -0.987 -0.678 -0.560 RESID 92 (G): ----- ----- ----- 0.733 ----- -0.133 RESID 93 (S): ----- -0.001 ----- -1.645 0.244 -0.174 RESID 94 (V): ----- -0.261 ----- -0.519 1.385 -0.544 RESID 95 (Q): ----- -0.159 ----- -1.722 2.574 -0.535 RESID 96 (I): ----- -0.281 ----- -3.489 2.456 0.113 RESID 97 (P): ----- -0.194 ----- -0.976 -0.878 ----- RESID 98 (V): ----- -0.324 ----- -0.669 -0.479 0.100 RESID 99 (V): ----- 0.098 ----- -1.852 1.597 0.206 RESID 100 (E): ----- -0.038 ----- -1.454 -0.552 0.159 RESID 101 (V): ----- -0.586 ----- 0.051 -1.890 -0.503 RESID 102 (D): ----- -0.675 ----- 0.094 -3.239 -0.471 RESID 103 (E): ----- -0.504 ----- -0.107 -1.230 -0.283 RESID 104 (L): ----- -0.033 ----- -1.759 -0.010 -0.145 RESID 105 (P): ----- -0.399 ----- -0.663 -0.850 ----- RESID 106 (E): ----- -0.296 ----- -0.164 0.718 -0.258 RESID 107 (G): ----- ----- ----- -0.507 ----- ----- RESID 108 (Y): ----- -0.406 ----- 0.671 -1.142 -0.360 RESID 109 (D): ----- -0.367 ----- -0.706 -0.728 -0.433 RESID 110 (R): ----- -0.468 ----- 0.315 -1.661 0.288 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 115 Average Difference: 0.369 +/- 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: 1.408 ppm Count: 105 Average Difference: -0.276 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 99 Average Difference: 0.782 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 101 Average Difference: 0.049 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (F): HA 3.797 3.797 4.192 -0.395 RESID 4 (F): CA 61.056 61.056 60.807 0.249 RESID 4 (F): CB 39.377 39.377 39.436 -0.059 RESID 4 (F): H 8.185 8.185 8.860 -0.675 RESID 5 (E): HA 3.762 3.762 4.465 -0.703 RESID 5 (E): CA 58.630 58.630 57.002 1.628 RESID 5 (E): CB 28.448 28.448 29.396 -0.948 RESID 5 (E): H 7.851 7.851 8.737 -0.886 RESID 6 (K): HA 3.870 3.870 4.525 -0.655 RESID 6 (K): CA 58.668 58.668 57.559 1.109 RESID 6 (K): CB 31.571 31.571 33.689 -2.118 RESID 6 (K): H 7.857 7.857 7.864 -0.007 RESID 7 (Q): HA 3.859 3.859 4.011 -0.152 RESID 7 (Q): CA 57.900 57.900 58.182 -0.282 RESID 7 (Q): CB 27.345 27.345 28.834 -1.489 RESID 7 (Q): H 8.147 8.147 7.932 0.215 RESID 8 (K): HA 3.451 3.451 4.405 -0.954 RESID 8 (K): CA 59.742 59.742 58.320 1.422 RESID 8 (K): CB 31.094 31.094 32.463 -1.369 RESID 8 (K): H 8.088 8.088 7.673 0.415 RESID 9 (E): HA 3.885 3.885 4.477 -0.592 RESID 9 (E): CA 58.412 58.412 57.350 1.062 RESID 9 (E): CB 28.592 28.592 30.320 -1.728 RESID 9 (E): H 8.082 8.082 7.728 0.354 RESID 10 (Q): HA 3.936 3.936 4.187 -0.251 RESID 10 (Q): CA 58.261 58.261 57.886 0.375 RESID 10 (Q): CB 27.478 27.478 28.639 -1.161 RESID 10 (Q): H 8.115 8.115 8.322 -0.207 RESID 11 (G): CA 47.285 47.285 44.373 2.912 RESID 11 (G): H 8.306 8.306 8.188 0.118 RESID 12 (N): HA 4.344 4.344 4.909 -0.565 RESID 12 (N): CA 54.928 54.928 55.233 -0.305 RESID 12 (N): CB 36.428 36.428 38.605 -2.177 RESID 12 (N): H 8.516 8.516 7.980 0.536 RESID 13 (S): HA 4.071 4.071 4.406 -0.335 RESID 13 (S): CA 61.067 61.067 61.143 -0.076 RESID 13 (S): CB 62.038 62.038 63.174 -1.136 RESID 13 (S): H 8.292 8.292 8.283 0.009 RESID 14 (L): HA 3.789 3.789 4.075 -0.286 RESID 14 (L): CA 57.578 57.578 57.295 0.283 RESID 14 (L): CB 40.268 40.268 41.640 -1.372 RESID 14 (L): H 7.906 7.906 7.673 0.233 RESID 15 (F): HA 3.452 3.452 4.287 -0.835 RESID 15 (F): CA 61.929 61.929 60.323 1.606 RESID 15 (F): CB 39.374 39.374 39.366 0.008 RESID 15 (F): H 8.761 8.761 8.003 0.758 RESID 16 (K): HA 3.830 3.830 4.159 -0.329 RESID 16 (K): CA 58.832 58.832 56.407 2.425 RESID 16 (K): CB 31.824 31.824 32.688 -0.864 RESID 16 (K): H 8.283 8.283 7.732 0.551 RESID 17 (Q): HA 4.016 4.016 4.147 -0.131 RESID 17 (Q): CA 55.409 55.409 56.735 -1.326 RESID 17 (Q): CB 29.972 29.972 29.040 0.932 RESID 17 (Q): H 7.205 7.205 7.391 -0.186 RESID 18 (G): CA 43.590 43.590 44.775 -1.185 RESID 18 (G): H 7.432 7.432 7.703 -0.271 RESID 19 (L): HA 4.140 4.140 4.634 -0.494 RESID 19 (L): CA 51.818 51.818 52.988 -1.170 RESID 19 (L): CB 38.032 38.032 40.642 -2.610 RESID 19 (L): H 7.400 7.400 6.979 0.421 RESID 20 (Y): HA 3.874 3.874 4.235 -0.361 RESID 20 (Y): CA 60.991 60.991 61.268 -0.277 RESID 20 (Y): CB 37.343 37.343 37.664 -0.321 RESID 20 (Y): H 6.471 6.471 7.854 -1.383 RESID 21 (R): HA 3.649 3.649 4.004 -0.355 RESID 21 (R): CA 58.639 58.639 59.171 -0.532 RESID 21 (R): CB 27.920 27.920 29.740 -1.820 RESID 21 (R): H 8.824 8.824 8.359 0.465 RESID 22 (E): HA 3.723 3.723 4.126 -0.403 RESID 22 (E): CA 59.653 59.653 58.341 1.312 RESID 22 (E): CB 27.626 27.626 29.205 -1.579 RESID 22 (E): H 9.162 9.162 7.944 1.218 RESID 23 (A): HA 3.502 3.502 4.084 -0.582 RESID 23 (A): CA 55.223 55.223 53.192 2.031 RESID 23 (A): CB 16.661 16.661 19.040 -2.379 RESID 23 (A): H 8.175 8.175 7.521 0.654 RESID 24 (V): HA 3.131 3.131 3.922 -0.791 RESID 24 (V): CA 67.992 67.992 65.366 2.626 RESID 24 (V): CB 30.527 30.527 32.409 -1.882 RESID 24 (V): H 8.104 8.104 7.306 0.798 RESID 25 (H): HA 4.250 4.250 4.314 -0.064 RESID 25 (H): CA 59.103 59.103 59.065 0.039 RESID 25 (H): CB 29.241 29.241 29.465 -0.224 RESID 25 (H): H 7.151 7.151 7.877 -0.726 RESID 26 (C): HA 3.869 3.869 4.532 -0.663 RESID 26 (C): CA 62.417 62.417 57.454 4.963 RESID 26 (C): CB 25.995 25.995 28.321 -2.326 RESID 26 (C): H 7.127 7.127 7.571 -0.444 RESID 27 (Y): HA 4.278 4.278 4.563 -0.285 RESID 27 (Y): CA 57.449 57.449 57.694 -0.245 RESID 27 (Y): CB 35.722 35.722 38.835 -3.113 RESID 27 (Y): H 8.349 8.349 7.243 1.106 RESID 28 (D): HA 4.281 4.281 4.472 -0.191 RESID 28 (D): CA 57.195 57.195 55.389 1.806 RESID 28 (D): CB 39.993 39.993 40.797 -0.804 RESID 28 (D): H 9.039 9.039 8.258 0.781 RESID 29 (Q): HA 3.828 3.828 4.006 -0.178 RESID 29 (Q): CA 57.354 57.354 58.580 -1.226 RESID 29 (Q): CB 27.411 27.411 27.740 -0.329 RESID 29 (Q): H 7.158 7.158 8.651 -1.493 RESID 30 (L): HA 3.793 3.793 3.892 -0.099 RESID 30 (L): CA 56.887 56.887 55.440 1.447 RESID 30 (L): CB 39.013 39.013 39.462 -0.449 RESID 30 (L): H 7.275 7.275 7.946 -0.671 RESID 31 (I): HA 3.123 3.123 4.024 -0.901 RESID 31 (I): CA 64.236 64.236 62.626 1.610 RESID 31 (I): CB 37.988 37.988 38.935 -0.947 RESID 31 (I): H 7.116 7.116 7.516 -0.400 RESID 32 (T): HA 3.595 3.595 4.378 -0.783 RESID 32 (T): CA 65.195 65.195 63.647 1.548 RESID 32 (T): CB 68.221 68.221 70.269 -2.047 RESID 32 (T): H 7.612 7.612 7.674 -0.062 RESID 33 (A): HA 4.014 4.014 4.407 -0.393 RESID 33 (A): CA 54.048 54.048 53.174 0.874 RESID 33 (A): CB 19.326 19.326 20.293 -0.967 RESID 33 (A): H 7.474 7.474 8.261 -0.787 RESID 34 (Q): HA 4.608 4.608 4.407 0.201 RESID 34 (Q): CB 29.500 29.500 27.469 2.031 RESID 34 (Q): H 7.800 7.800 8.034 -0.234 RESID 35 (P): HA 4.579 4.579 4.469 0.110 RESID 35 (P): CA 63.794 63.794 63.764 0.030 RESID 35 (P): CB 31.466 31.466 31.920 -0.454 RESID 36 (Q): HA 3.074 3.074 3.454 -0.380 RESID 36 (Q): CA 53.509 53.509 56.579 -3.070 RESID 36 (Q): CB 26.480 26.480 27.553 -1.073 RESID 36 (Q): H 8.157 8.157 8.241 -0.084 RESID 37 (N): HA 4.894 4.894 5.056 -0.162 RESID 37 (N): CA 48.566 48.566 50.735 -2.169 RESID 37 (N): CB 39.206 39.206 41.295 -2.090 RESID 37 (N): H 7.607 7.607 7.068 0.539 RESID 38 (P): HA 4.365 4.365 4.632 -0.267 RESID 38 (P): CA 63.962 63.962 65.016 -1.054 RESID 38 (P): CB 32.142 32.142 32.313 -0.172 RESID 39 (V): HA 3.408 3.408 3.830 -0.422 RESID 39 (V): CA 65.809 65.809 64.633 1.176 RESID 39 (V): CB 31.405 31.405 31.694 -0.289 RESID 39 (V): H 8.046 8.046 8.073 -0.027 RESID 40 (G): CA 48.097 48.097 46.780 1.317 RESID 40 (G): H 7.179 7.179 7.774 -0.595 RESID 41 (Y): HA 3.681 3.681 4.596 -0.915 RESID 41 (Y): CA 60.760 60.760 58.444 2.316 RESID 41 (Y): CB 37.261 37.261 39.536 -2.275 RESID 41 (Y): H 6.239 6.239 7.925 -1.686 RESID 42 (S): HA 3.677 3.677 4.247 -0.570 RESID 42 (S): CA 60.490 60.490 60.115 0.375 RESID 42 (S): CB 63.130 63.130 62.303 0.827 RESID 42 (S): H 7.655 7.655 8.267 -0.612 RESID 43 (N): HA 3.737 3.737 4.414 -0.677 RESID 43 (N): CA 54.810 54.810 53.801 1.008 RESID 43 (N): CB 33.790 33.790 38.627 -4.837 RESID 43 (N): H 7.880 7.880 8.138 -0.258 RESID 44 (K): HA 3.680 3.680 4.386 -0.706 RESID 44 (K): CA 60.631 60.631 58.958 1.673 RESID 44 (K): CB 32.881 32.881 32.295 0.586 RESID 44 (K): H 7.899 7.899 7.904 -0.005 RESID 45 (A): HA 3.671 3.671 4.198 -0.527 RESID 45 (A): CA 55.492 55.492 54.069 1.423 RESID 45 (A): CB 18.800 18.800 18.605 0.195 RESID 45 (A): H 8.355 8.355 8.212 0.143 RESID 46 (M): HA 3.982 3.982 4.643 -0.661 RESID 46 (M): CA 57.400 57.400 55.386 2.014 RESID 46 (M): CB 32.464 32.464 34.302 -1.838 RESID 46 (M): H 7.288 7.288 7.222 0.066 RESID 47 (A): HA 4.009 4.009 4.687 -0.678 RESID 47 (A): CA 55.099 55.099 52.923 2.176 RESID 47 (A): CB 18.343 18.343 20.556 -2.213 RESID 47 (A): H 7.511 7.511 7.572 -0.061 RESID 48 (L): HA 3.731 3.731 4.134 -0.403 RESID 48 (L): CA 57.358 57.358 57.201 0.157 RESID 48 (L): CB 40.440 40.440 42.792 -2.352 RESID 48 (L): H 8.337 8.337 8.049 0.288 RESID 49 (I): HA 3.084 3.084 2.881 0.203 RESID 49 (I): CA 65.816 65.816 64.180 1.636 RESID 49 (I): CB 37.182 37.182 37.203 -0.021 RESID 49 (I): H 8.210 8.210 7.717 0.493 RESID 50 (K): HA 3.649 3.649 3.958 -0.309 RESID 50 (K): CA 56.053 56.053 57.179 -1.126 RESID 50 (K): CB 28.625 28.625 31.816 -3.191 RESID 50 (K): H 7.042 7.042 8.087 -1.045 RESID 51 (L): HA 4.015 4.015 4.470 -0.455 RESID 51 (L): CA 54.387 54.387 54.457 -0.070 RESID 51 (L): CB 43.192 43.192 43.904 -0.712 RESID 51 (L): H 6.940 6.940 7.055 -0.115 RESID 52 (G): CA 44.130 44.130 45.279 -1.149 RESID 52 (G): H 7.478 7.478 7.410 0.068 RESID 53 (E): HA 4.282 4.282 4.702 -0.420 RESID 53 (E): CA 53.077 53.077 54.524 -1.447 RESID 53 (E): CB 26.912 26.912 29.728 -2.816 RESID 53 (E): H 7.574 7.574 8.146 -0.572 RESID 54 (Y): HA 3.784 3.784 4.114 -0.330 RESID 54 (Y): CA 60.966 60.966 62.424 -1.458 RESID 54 (Y): CB 37.351 37.351 37.659 -0.308 RESID 54 (Y): H 6.775 6.775 8.524 -1.749 RESID 55 (T): HA 3.736 3.736 3.977 -0.241 RESID 55 (T): CA 66.526 66.526 66.347 0.179 RESID 55 (T): CB 67.280 67.280 68.209 -0.929 RESID 55 (T): H 8.439 8.439 8.563 -0.124 RESID 56 (Q): HA 3.994 3.994 4.427 -0.433 RESID 56 (Q): CA 58.469 58.469 57.072 1.397 RESID 56 (Q): CB 28.614 28.614 29.007 -0.393 RESID 56 (Q): H 8.211 8.211 8.121 0.090 RESID 57 (A): HA 3.676 3.676 4.213 -0.537 RESID 57 (A): CA 54.841 54.841 54.649 0.192 RESID 57 (A): CB 18.034 18.034 19.246 -1.212 RESID 57 (A): H 8.172 8.172 7.441 0.731 RESID 58 (I): HA 3.193 3.193 3.662 -0.469 RESID 58 (I): CA 66.031 66.031 65.165 0.866 RESID 58 (I): CB 38.064 38.064 37.898 0.166 RESID 58 (I): H 8.283 8.283 7.914 0.369 RESID 59 (Q): HA 3.726 3.726 4.161 -0.435 RESID 59 (Q): CA 58.242 58.242 58.114 0.128 RESID 59 (Q): CB 27.488 27.488 28.731 -1.243 RESID 59 (Q): H 7.157 7.157 8.192 -1.035 RESID 60 (M): HA 4.466 4.466 4.771 -0.305 RESID 60 (M): CA 56.520 56.520 56.007 0.513 RESID 60 (M): CB 34.633 34.633 34.814 -0.181 RESID 60 (M): H 8.088 8.088 7.765 0.323 RESID 61 (C): HA 3.921 3.921 4.046 -0.125 RESID 61 (C): CA 63.386 63.386 64.128 -0.742 RESID 61 (C): CB 27.292 27.292 27.049 0.243 RESID 61 (C): H 8.384 8.384 8.540 -0.156 RESID 62 (Q): HA 3.717 3.717 3.996 -0.279 RESID 62 (Q): CA 58.400 58.400 58.737 -0.337 RESID 62 (Q): CB 27.400 27.400 28.443 -1.043 RESID 62 (Q): H 8.274 8.274 7.637 0.637 RESID 63 (Q): HA 3.517 3.517 4.121 -0.604 RESID 63 (Q): CA 58.183 58.183 57.308 0.875 RESID 63 (Q): CB 27.937 27.937 28.453 -0.516 RESID 63 (Q): H 7.749 7.749 7.873 -0.124 RESID 64 (G): CA 47.401 47.401 46.090 1.311 RESID 64 (G): H 8.029 8.029 7.634 0.395 RESID 65 (L): HA 3.910 3.910 4.044 -0.134 RESID 65 (L): CA 56.300 56.300 55.535 0.765 RESID 65 (L): CB 41.395 41.395 41.441 -0.046 RESID 65 (L): H 7.908 7.908 7.538 0.370 RESID 66 (R): HA 3.649 3.649 3.872 -0.223 RESID 66 (R): CA 57.624 57.624 56.885 0.739 RESID 66 (R): CB 28.748 28.748 29.682 -0.934 RESID 66 (R): H 6.974 6.974 6.906 0.068 RESID 67 (Y): HA 4.709 4.709 4.605 0.104 RESID 67 (Y): CB 38.621 38.621 39.880 -1.260 RESID 67 (Y): H 7.069 7.069 7.537 -0.468 RESID 68 (T): HA 4.370 4.370 4.527 -0.157 RESID 68 (T): CA 59.524 59.524 61.857 -2.333 RESID 68 (T): CB 69.067 69.067 69.181 -0.115 RESID 68 (T): H 7.041 7.041 7.440 -0.399 RESID 69 (S): HA 4.317 4.317 4.421 -0.104 RESID 69 (S): CA 58.836 58.836 59.950 -1.114 RESID 69 (S): CB 63.332 63.332 62.873 0.459 RESID 70 (T): HA 4.321 4.321 4.457 -0.136 RESID 70 (T): CA 60.639 60.639 60.720 -0.081 RESID 70 (T): CB 69.491 69.491 70.326 -0.835 RESID 70 (T): H 7.816 7.816 7.215 0.601 RESID 71 (A): HA 3.999 3.999 4.186 -0.187 RESID 71 (A): CA 53.708 53.708 54.225 -0.517 RESID 71 (A): CB 18.000 18.000 18.637 -0.637 RESID 71 (A): H 8.433 8.433 8.750 -0.317 RESID 72 (E): HA 3.968 3.968 3.967 0.001 RESID 72 (E): CA 57.354 57.354 57.793 -0.439 RESID 72 (E): CB 28.943 28.943 29.093 -0.150 RESID 72 (E): H 8.197 8.197 7.836 0.361 RESID 73 (H): HA 4.850 4.850 4.891 -0.041 RESID 73 (H): CA 55.123 55.123 54.674 0.449 RESID 73 (H): CB 30.987 30.987 30.216 0.771 RESID 73 (H): H 7.525 7.525 7.675 -0.150 RESID 74 (V): HA 3.510 3.510 3.718 -0.208 RESID 74 (V): CA 66.156 66.156 65.408 0.748 RESID 74 (V): CB 31.186 31.186 32.075 -0.889 RESID 74 (V): H 7.204 7.204 7.411 -0.207 RESID 75 (A): HA 4.101 4.101 4.133 -0.032 RESID 75 (A): CA 54.500 54.500 54.602 -0.102 RESID 75 (A): CB 17.282 17.282 18.672 -1.390 RESID 75 (A): H 8.494 8.494 8.169 0.325 RESID 76 (I): HA 3.864 3.864 3.757 0.107 RESID 76 (I): CA 62.100 62.100 64.041 -1.941 RESID 76 (I): CB 37.072 37.072 37.459 -0.387 RESID 76 (I): H 7.972 7.972 7.868 0.104 RESID 77 (R): HA 3.734 3.734 4.052 -0.318 RESID 77 (R): CA 59.732 59.732 58.654 1.078 RESID 77 (R): CB 29.800 29.800 30.388 -0.588 RESID 77 (R): H 8.540 8.540 8.579 -0.039 RESID 78 (S): HA 4.096 4.096 4.672 -0.576 RESID 78 (S): CA 61.213 61.213 59.287 1.926 RESID 78 (S): CB 62.023 62.023 65.922 -3.899 RESID 78 (S): H 7.689 7.689 8.052 -0.363 RESID 79 (K): HA 3.998 3.998 4.325 -0.327 RESID 79 (K): CA 58.682 58.682 57.291 1.391 RESID 79 (K): CB 31.678 31.678 32.093 -0.415 RESID 79 (K): H 7.328 7.328 8.180 -0.852 RESID 80 (L): HA 3.699 3.699 4.165 -0.466 RESID 80 (L): CA 58.230 58.230 57.772 0.458 RESID 80 (L): CB 42.289 42.289 41.760 0.529 RESID 80 (L): H 8.470 8.470 8.146 0.324 RESID 81 (Q): HA 3.699 3.699 4.044 -0.345 RESID 81 (Q): CA 58.309 58.309 58.440 -0.131 RESID 81 (Q): CB 27.518 27.518 28.160 -0.642 RESID 81 (Q): H 8.381 8.381 8.204 0.177 RESID 82 (Y): HA 4.130 4.130 4.279 -0.149 RESID 82 (Y): CA 60.304 60.304 61.265 -0.961 RESID 82 (Y): CB 37.712 37.712 38.498 -0.786 RESID 82 (Y): H 7.824 7.824 7.994 -0.170 RESID 83 (R): HA 3.709 3.709 4.075 -0.366 RESID 83 (R): CA 59.682 59.682 56.103 3.579 RESID 83 (R): CB 29.429 29.429 30.120 -0.691 RESID 83 (R): H 8.180 8.180 7.876 0.304 RESID 84 (L): HA 3.715 3.715 4.070 -0.355 RESID 84 (L): CA 58.135 58.135 57.912 0.223 RESID 84 (L): CB 41.274 41.274 41.953 -0.679 RESID 84 (L): H 8.215 8.215 7.728 0.487 RESID 85 (E): HA 3.720 3.720 4.125 -0.405 RESID 85 (E): CA 58.286 58.286 58.150 0.136 RESID 85 (E): CB 28.528 28.528 29.708 -1.180 RESID 85 (E): H 7.620 7.620 8.253 -0.633 RESID 86 (L): HA 3.663 3.663 4.457 -0.794 RESID 86 (L): CA 57.238 57.238 54.649 2.589 RESID 86 (L): CB 41.900 41.900 43.801 -1.901 RESID 86 (L): H 8.034 8.034 7.264 0.770 RESID 87 (A): HA 3.694 3.694 4.056 -0.362 RESID 87 (A): CA 54.700 54.700 55.054 -0.354 RESID 87 (A): CB 18.314 18.314 18.581 -0.267 RESID 87 (A): H 8.166 8.166 8.353 -0.187 RESID 88 (Q): HA 3.731 3.731 4.133 -0.402 RESID 88 (Q): CA 58.273 58.273 56.839 1.434 RESID 88 (Q): CB 28.090 28.090 28.555 -0.465 RESID 88 (Q): H 8.568 8.568 8.162 0.406 RESID 89 (G): CA 45.466 45.466 45.038 0.428 RESID 89 (G): H 7.812 7.812 7.545 0.267 RESID 90 (A): HA 3.703 3.703 4.471 -0.768 RESID 90 (A): CA 52.478 52.478 52.531 -0.052 RESID 90 (A): CB 16.691 16.691 19.219 -2.528 RESID 90 (A): H 7.135 7.135 7.400 -0.265 RESID 91 (V): HA 3.766 3.766 3.822 -0.056 RESID 91 (V): CA 62.858 62.858 63.650 -0.791 RESID 91 (V): CB 31.648 31.648 32.008 -0.360 RESID 91 (V): H 7.126 7.126 7.406 -0.280 RESID 92 (G): CA 44.736 44.736 44.059 0.677 RESID 92 (G): H 7.880 7.880 8.045 -0.165 RESID 93 (S): HA 4.279 4.279 4.172 0.107 RESID 93 (S): CA 57.702 57.702 58.781 -1.079 RESID 93 (S): CB 63.305 63.305 62.985 0.320 RESID 93 (S): H 7.912 7.912 7.799 0.113 RESID 94 (V): HA 3.956 3.956 4.239 -0.283 RESID 94 (V): CA 61.657 61.657 62.810 -1.153 RESID 94 (V): CB 31.967 31.967 32.031 -0.064 RESID 94 (V): H 7.912 7.912 8.395 -0.483 RESID 95 (Q): HA 4.144 4.144 4.526 -0.382 RESID 95 (Q): CA 54.802 54.802 55.976 -1.174 RESID 95 (Q): CB 28.880 28.880 29.172 -0.292 RESID 95 (Q): H 8.227 8.227 8.799 -0.572 RESID 96 (I): HA 4.113 4.113 4.607 -0.494 RESID 96 (I): CA 57.053 57.053 59.331 -2.278 RESID 96 (I): CB 40.083 40.083 37.644 2.439 RESID 96 (I): H 7.718 7.718 7.783 -0.065 RESID 97 (P): HA 4.219 4.219 4.555 -0.336 RESID 97 (P): CA 62.447 62.447 63.065 -0.618 RESID 97 (P): CB 31.535 31.535 32.489 -0.954 RESID 98 (V): HA 3.870 3.870 3.720 0.150 RESID 98 (V): CA 61.853 61.853 62.853 -1.000 RESID 98 (V): CB 32.192 32.192 31.180 1.012 RESID 98 (V): H 8.101 8.101 8.386 -0.285 RESID 99 (V): HA 3.849 3.849 3.961 -0.112 RESID 99 (V): CA 61.812 61.812 64.080 -2.268 RESID 99 (V): CB 32.000 32.000 32.039 -0.039 RESID 99 (V): H 8.060 8.060 7.903 0.157 RESID 100 (E): HA 4.136 4.136 4.236 -0.100 RESID 100 (E): CA 55.528 55.528 57.029 -1.501 RESID 100 (E): CB 29.797 29.797 30.851 -1.054 RESID 100 (E): H 8.361 8.361 7.921 0.440 RESID 101 (V): HA 3.872 3.872 4.350 -0.478 RESID 101 (V): CA 61.631 61.631 62.212 -0.581 RESID 101 (V): CB 32.400 32.400 32.247 0.153 RESID 101 (V): H 8.056 8.056 8.130 -0.074 RESID 102 (D): HA 4.355 4.355 4.883 -0.528 RESID 102 (D): CA 53.748 53.748 53.302 0.446 RESID 102 (D): CB 40.455 40.455 42.472 -2.017 RESID 102 (D): H 8.182 8.182 7.799 0.383 RESID 103 (E): HA 4.037 4.037 4.351 -0.314 RESID 103 (E): CA 55.437 55.437 55.976 -0.539 RESID 103 (E): CB 29.852 29.852 30.111 -0.259 RESID 103 (E): H 8.059 8.059 8.278 -0.219 RESID 104 (L): HA 4.294 4.294 4.294 0.000 RESID 104 (L): CA 52.196 52.196 54.026 -1.830 RESID 104 (L): CB 40.990 40.990 40.666 0.324 RESID 104 (L): H 8.093 8.093 8.323 -0.230 RESID 105 (P): HA 4.174 4.174 4.509 -0.335 RESID 105 (P): CA 62.294 62.294 63.474 -1.180 RESID 105 (P): CB 31.442 31.442 32.369 -0.927 RESID 106 (E): HA 3.959 3.959 4.300 -0.341 RESID 106 (E): CA 56.725 56.725 56.533 0.192 RESID 106 (E): CB 29.294 29.294 28.516 0.778 RESID 106 (E): H 8.400 8.400 8.128 0.272 RESID 107 (G): CA 44.648 44.648 45.249 -0.601 RESID 108 (Y): HA 4.193 4.193 4.091 0.102 RESID 108 (Y): CA 57.802 57.802 58.469 -0.667 RESID 108 (Y): CB 38.204 38.204 37.223 0.981 RESID 108 (Y): H 7.696 7.696 7.843 -0.147 RESID 109 (D): HA 4.312 4.312 4.751 -0.439 RESID 109 (D): CA 53.112 53.112 53.965 -0.854 RESID 109 (D): CB 40.552 40.552 41.284 -0.732 RESID 109 (D): H 8.168 8.168 8.624 -0.456 RESID 110 (R): HA 4.015 4.015 4.553 -0.538 RESID 110 (R): CA 56.033 56.033 56.066 -0.033 RESID 110 (R): CB 29.558 29.558 31.328 -1.770 RESID 110 (R): H 8.164 8.164 8.289 -0.125 N HA C CA CB H RESID 5 (E): ----- -0.703 ----- 1.628 -0.948 -0.886 RESID 6 (K): ----- -0.655 ----- 1.109 -2.118 -0.007 RESID 7 (Q): ----- -0.152 ----- -0.282 -1.489 0.215 RESID 8 (K): ----- -0.954 ----- 1.422 -1.369 0.415 RESID 9 (E): ----- -0.592 ----- 1.062 -1.728 0.354 RESID 10 (Q): ----- -0.251 ----- 0.375 -1.161 -0.207 RESID 11 (G): ----- ----- ----- 2.912 ----- 0.118 RESID 12 (N): ----- -0.565 ----- -0.305 -2.177 0.536 RESID 13 (S): ----- -0.335 ----- -0.076 -1.136 0.009 RESID 14 (L): ----- -0.286 ----- 0.283 -1.372 0.233 RESID 15 (F): ----- -0.835 ----- 1.606 0.008 0.758 RESID 16 (K): ----- -0.329 ----- 2.425 -0.864 0.551 RESID 17 (Q): ----- -0.131 ----- -1.326 0.932 -0.186 RESID 18 (G): ----- ----- ----- -1.185 ----- -0.271 RESID 19 (L): ----- -0.494 ----- -1.170 -2.610 0.421 RESID 20 (Y): ----- -0.361 ----- -0.277 -0.321 -1.383 RESID 21 (R): ----- -0.355 ----- -0.532 -1.820 0.465 RESID 22 (E): ----- -0.403 ----- 1.312 -1.579 1.218 RESID 23 (A): ----- -0.582 ----- 2.031 -2.379 0.654 RESID 24 (V): ----- -0.791 ----- 2.626 -1.882 0.798 RESID 25 (H): ----- -0.064 ----- 0.039 -0.224 -0.726 RESID 26 (C): ----- -0.663 ----- 4.963 -2.326 -0.444 RESID 27 (Y): ----- -0.285 ----- -0.245 -3.113 1.106 RESID 28 (D): ----- -0.191 ----- 1.806 -0.804 0.781 RESID 29 (Q): ----- -0.178 ----- -1.226 -0.329 -1.493 RESID 30 (L): ----- -0.099 ----- 1.447 -0.449 -0.671 RESID 31 (I): ----- -0.901 ----- 1.610 -0.947 -0.400 RESID 32 (T): ----- -0.783 ----- 1.548 -2.047 -0.062 RESID 33 (A): ----- -0.393 ----- 0.874 -0.967 -0.787 RESID 34 (Q): ----- 0.201 ----- ----- 2.031 -0.234 RESID 35 (P): ----- 0.110 ----- 0.030 -0.454 ----- RESID 36 (Q): ----- -0.380 ----- -3.070 -1.073 -0.084 RESID 37 (N): ----- -0.162 ----- -2.169 -2.090 0.539 RESID 38 (P): ----- -0.267 ----- -1.054 -0.172 ----- RESID 39 (V): ----- -0.422 ----- 1.176 -0.289 -0.027 RESID 40 (G): ----- ----- ----- 1.317 ----- -0.595 RESID 41 (Y): ----- -0.915 ----- 2.316 -2.275 -1.686 RESID 42 (S): ----- -0.570 ----- 0.375 0.827 -0.612 RESID 43 (N): ----- -0.677 ----- 1.008 -4.837 -0.258 RESID 44 (K): ----- -0.706 ----- 1.673 0.586 -0.005 RESID 45 (A): ----- -0.527 ----- 1.423 0.195 0.143 RESID 46 (M): ----- -0.661 ----- 2.014 -1.838 0.066 RESID 47 (A): ----- -0.678 ----- 2.176 -2.213 -0.061 RESID 48 (L): ----- -0.403 ----- 0.157 -2.352 0.288 RESID 49 (I): ----- 0.203 ----- 1.636 -0.021 0.493 RESID 50 (K): ----- -0.309 ----- -1.126 -3.191 -1.045 RESID 51 (L): ----- -0.455 ----- -0.070 -0.712 -0.115 RESID 52 (G): ----- ----- ----- -1.149 ----- 0.068 RESID 53 (E): ----- -0.420 ----- -1.447 -2.816 -0.572 RESID 54 (Y): ----- -0.330 ----- -1.458 -0.308 -1.749 RESID 55 (T): ----- -0.241 ----- 0.179 -0.929 -0.124 RESID 56 (Q): ----- -0.433 ----- 1.397 -0.393 0.090 RESID 57 (A): ----- -0.537 ----- 0.192 -1.212 0.731 RESID 58 (I): ----- -0.469 ----- 0.866 0.166 0.369 RESID 59 (Q): ----- -0.435 ----- 0.128 -1.243 -1.035 RESID 60 (M): ----- -0.305 ----- 0.513 -0.181 0.323 RESID 61 (C): ----- -0.125 ----- -0.742 0.243 -0.156 RESID 62 (Q): ----- -0.279 ----- -0.337 -1.043 0.637 RESID 63 (Q): ----- -0.604 ----- 0.875 -0.516 -0.124 RESID 64 (G): ----- ----- ----- 1.311 ----- 0.395 RESID 65 (L): ----- -0.134 ----- 0.765 -0.046 0.370 RESID 66 (R): ----- -0.223 ----- 0.739 -0.934 0.068 RESID 67 (Y): ----- 0.104 ----- ----- -1.260 -0.468 RESID 68 (T): ----- -0.157 ----- -2.333 -0.115 -0.399 RESID 69 (S): ----- -0.104 ----- -1.114 0.459 ----- RESID 70 (T): ----- -0.136 ----- -0.081 -0.835 0.601 RESID 71 (A): ----- -0.187 ----- -0.517 -0.637 -0.317 RESID 72 (E): ----- 0.001 ----- -0.439 -0.150 0.361 RESID 73 (H): ----- -0.041 ----- 0.449 0.771 -0.150 RESID 74 (V): ----- -0.208 ----- 0.748 -0.889 -0.207 RESID 75 (A): ----- -0.032 ----- -0.102 -1.390 0.325 RESID 76 (I): ----- 0.107 ----- -1.941 -0.387 0.104 RESID 77 (R): ----- -0.318 ----- 1.078 -0.588 -0.039 RESID 78 (S): ----- -0.576 ----- 1.926 -3.899 -0.363 RESID 79 (K): ----- -0.327 ----- 1.391 -0.415 -0.852 RESID 80 (L): ----- -0.466 ----- 0.458 0.529 0.324 RESID 81 (Q): ----- -0.345 ----- -0.131 -0.642 0.177 RESID 82 (Y): ----- -0.149 ----- -0.961 -0.786 -0.170 RESID 83 (R): ----- -0.366 ----- 3.579 -0.691 0.304 RESID 84 (L): ----- -0.355 ----- 0.223 -0.679 0.487 RESID 85 (E): ----- -0.405 ----- 0.136 -1.180 -0.633 RESID 86 (L): ----- -0.794 ----- 2.589 -1.901 0.770 RESID 87 (A): ----- -0.362 ----- -0.354 -0.267 -0.187 RESID 88 (Q): ----- -0.402 ----- 1.434 -0.465 0.406 RESID 89 (G): ----- ----- ----- 0.428 ----- 0.267 RESID 90 (A): ----- -0.768 ----- -0.052 -2.528 -0.265 RESID 91 (V): ----- -0.056 ----- -0.791 -0.360 -0.280 RESID 92 (G): ----- ----- ----- 0.677 ----- -0.165 RESID 93 (S): ----- 0.107 ----- -1.079 0.320 0.113 RESID 94 (V): ----- -0.283 ----- -1.153 -0.064 -0.483 RESID 95 (Q): ----- -0.382 ----- -1.174 -0.292 -0.572 RESID 96 (I): ----- -0.494 ----- -2.278 2.439 -0.065 RESID 97 (P): ----- -0.336 ----- -0.618 -0.954 ----- RESID 98 (V): ----- 0.150 ----- -1.000 1.012 -0.285 RESID 99 (V): ----- -0.112 ----- -2.268 -0.039 0.157 RESID 100 (E): ----- -0.100 ----- -1.501 -1.054 0.440 RESID 101 (V): ----- -0.478 ----- -0.581 0.153 -0.074 RESID 102 (D): ----- -0.528 ----- 0.446 -2.017 0.383 RESID 103 (E): ----- -0.314 ----- -0.539 -0.259 -0.219 RESID 104 (L): ----- 0.000 ----- -1.830 0.324 -0.230 RESID 105 (P): ----- -0.335 ----- -1.180 -0.927 ----- RESID 106 (E): ----- -0.341 ----- 0.192 0.778 0.272 RESID 107 (G): ----- ----- ----- -0.601 ----- ----- RESID 108 (Y): ----- 0.102 ----- -0.667 0.981 -0.147 RESID 109 (D): ----- -0.439 ----- -0.854 -0.732 -0.456 RESID 110 (R): ----- -0.538 ----- -0.033 -1.770 -0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 115 Average Difference: 0.361 +/- 0.283 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: 1.388 ppm Count: 105 Average Difference: -0.228 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 99 Average Difference: 0.836 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 101 Average Difference: 0.051 +/- 0.552 ppm