For BMRB entry 25032: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 119.038 0.500 RESID 2 (N): HA 4.660 4.660 4.808 -0.148 RESID 2 (N): CA 53.375 53.375 53.404 -0.029 RESID 2 (N): CB 38.819 38.819 38.748 0.071 RESID 2 (N): H 8.473 8.473 8.158 0.315 RESID 3 (I): N 120.822 120.822 120.839 -0.017 RESID 3 (I): HA 4.134 4.134 4.086 0.048 RESID 3 (I): CA 61.242 61.242 62.101 -0.859 RESID 3 (I): CB 38.795 38.795 39.265 -0.470 RESID 3 (I): H 8.075 8.075 8.149 -0.075 RESID 4 (D): N 124.424 124.424 124.415 0.009 RESID 4 (D): HA 4.621 4.621 4.482 0.139 RESID 4 (D): CA 54.259 54.259 55.093 -0.834 RESID 4 (D): CB 41.158 41.158 40.999 0.159 RESID 4 (D): H 8.438 8.438 8.612 -0.174 RESID 5 (I): N 121.072 121.072 122.774 -1.702 RESID 5 (I): HA 4.223 4.223 4.321 -0.098 RESID 5 (I): CA 61.492 61.492 60.213 1.279 RESID 5 (I): CB 38.607 38.607 36.543 2.064 RESID 5 (I): H 8.142 8.142 8.241 -0.099 RESID 6 (T): N 118.243 118.243 121.153 -2.910 RESID 6 (T): HA 4.278 4.278 4.323 -0.045 RESID 6 (T): CA 62.425 62.425 62.459 -0.034 RESID 6 (T): CB 69.891 69.891 69.678 0.213 RESID 6 (T): H 8.367 8.367 8.485 -0.118 RESID 7 (V): N 122.730 122.730 119.087 3.643 RESID 7 (V): HA 4.105 4.105 4.310 -0.205 RESID 7 (V): CA 62.314 62.314 60.757 1.557 RESID 7 (V): CB 32.653 32.653 34.221 -1.568 RESID 7 (V): H 8.095 8.095 8.239 -0.144 RESID 8 (S): N 119.723 119.723 117.367 2.356 RESID 8 (S): HA 4.390 4.390 4.605 -0.215 RESID 8 (S): CA 58.148 58.148 59.016 -0.868 RESID 8 (S): CB 63.988 63.988 63.579 0.409 RESID 8 (S): H 8.352 8.352 8.785 -0.433 RESID 9 (A): N 126.516 126.516 123.329 3.187 RESID 9 (A): HA 4.264 4.264 4.505 -0.241 RESID 9 (A): CA 52.201 52.201 52.088 0.113 RESID 9 (A): CB 19.233 19.233 20.436 -1.203 RESID 9 (A): H 8.365 8.365 7.916 0.449 RESID 10 (A): N 123.691 123.691 125.361 -1.670 RESID 10 (A): HA 4.212 4.212 4.425 -0.213 RESID 10 (A): CA 52.361 52.361 52.844 -0.483 RESID 10 (A): CB 19.534 19.534 19.226 0.308 RESID 10 (A): H 8.342 8.342 8.341 0.001 RESID 11 (T): N 112.866 112.866 115.918 -3.052 RESID 11 (T): HA 4.609 4.609 4.186 0.423 RESID 11 (T): CA 60.251 60.251 60.845 -0.594 RESID 11 (T): CB 71.167 71.167 68.961 2.206 RESID 11 (T): H 8.547 8.547 7.839 0.708 RESID 12 (L): N 125.987 125.987 123.799 2.188 RESID 12 (L): HA 3.428 3.428 4.095 -0.667 RESID 12 (L): CA 56.216 56.216 55.846 0.370 RESID 12 (L): CB 41.294 41.294 41.862 -0.568 RESID 12 (L): H 8.832 8.832 8.061 0.771 RESID 13 (S): N 123.347 123.347 121.064 2.283 RESID 13 (S): HA 4.556 4.556 4.508 0.048 RESID 13 (S): CA 59.802 59.802 58.676 1.126 RESID 13 (S): CB 64.524 64.524 64.840 -0.316 RESID 13 (S): H 9.143 9.143 8.622 0.521 RESID 14 (S): N 112.067 112.067 116.721 -4.654 RESID 14 (S): HA 4.485 4.485 4.815 -0.330 RESID 14 (S): CA 57.767 57.767 57.723 0.044 RESID 14 (S): CB 64.988 64.988 65.765 -0.777 RESID 14 (S): H 7.901 7.901 7.657 0.244 RESID 15 (I): N 120.108 120.108 121.281 -1.173 RESID 15 (I): HA 4.651 4.651 4.478 0.173 RESID 15 (I): CA 60.360 60.360 59.726 0.634 RESID 15 (I): CB 42.627 42.627 41.763 0.864 RESID 15 (I): H 8.611 8.611 8.449 0.162 RESID 16 (S): N 120.978 120.978 118.965 2.013 RESID 16 (S): HA 4.880 4.880 4.842 0.038 RESID 16 (S): CA 56.389 56.389 57.332 -0.943 RESID 16 (S): CB 65.628 65.628 65.959 -0.331 RESID 16 (S): H 8.776 8.776 8.736 0.040 RESID 17 (I): N 125.961 125.961 124.629 1.332 RESID 17 (I): HA 5.439 5.439 4.365 1.074 RESID 17 (I): CA 59.300 59.300 59.902 -0.602 RESID 17 (I): CB 39.536 39.536 40.576 -1.040 RESID 17 (I): H 8.838 8.838 8.625 0.213 RESID 18 (S): N 122.774 122.774 123.704 -0.930 RESID 18 (S): CA 55.479 55.479 56.578 -1.099 RESID 18 (S): CB 65.090 65.090 63.128 1.962 RESID 18 (S): H 9.101 9.101 8.644 0.457 RESID 19 (P): HA 4.695 4.695 4.345 0.350 RESID 19 (P): CA 61.685 61.685 62.537 -0.852 RESID 19 (P): CB 34.998 34.998 32.240 2.757 RESID 20 (I): N 117.784 117.784 119.290 -1.506 RESID 20 (I): CA 61.535 61.535 60.774 0.761 RESID 20 (I): CB 39.132 39.132 41.932 -2.800 RESID 20 (I): H 8.214 8.214 7.827 0.387 RESID 21 (N): HA 4.763 4.763 5.220 -0.457 RESID 21 (N): CA 53.566 53.566 52.019 1.547 RESID 21 (N): CB 37.531 37.531 38.724 -1.193 RESID 22 (T): N 114.787 114.787 117.932 -3.145 RESID 22 (T): HA 4.572 4.572 4.668 -0.096 RESID 22 (T): CA 61.231 61.231 60.786 0.445 RESID 22 (T): CB 69.883 69.883 71.543 -1.660 RESID 22 (T): H 8.846 8.846 8.116 0.730 RESID 23 (N): N 119.957 119.957 120.368 -0.411 RESID 23 (N): HA 5.789 5.789 4.973 0.816 RESID 23 (N): CA 52.365 52.365 52.761 -0.396 RESID 23 (N): CB 41.327 41.327 40.046 1.281 RESID 23 (N): H 8.282 8.282 8.647 -0.365 RESID 24 (I): N 118.302 118.302 118.008 0.294 RESID 24 (I): HA 4.703 4.703 4.595 0.108 RESID 24 (I): CA 59.608 59.608 59.980 -0.372 RESID 24 (I): CB 42.498 42.498 40.421 2.077 RESID 24 (I): H 8.959 8.959 8.783 0.176 RESID 25 (N): N 122.659 122.659 125.021 -2.362 RESID 25 (N): HA 5.523 5.523 4.854 0.669 RESID 25 (N): CA 51.274 51.274 53.297 -2.023 RESID 25 (N): CB 39.186 39.186 40.900 -1.714 RESID 25 (N): H 8.376 8.376 8.663 -0.287 RESID 26 (T): N 108.598 108.598 116.754 -8.156 RESID 26 (T): H 8.169 8.169 8.848 -0.679 RESID 27 (T): HA 4.227 4.227 3.976 0.251 RESID 27 (T): CA 64.696 64.696 63.115 1.581 RESID 27 (T): CB 69.914 69.914 68.549 1.365 RESID 28 (V): N 124.010 124.010 124.155 -0.145 RESID 28 (V): CA 62.525 62.525 60.906 1.619 RESID 28 (V): H 7.933 7.933 8.170 -0.237 RESID 29 (S): CA 58.052 58.052 56.849 1.203 RESID 29 (S): CB 65.012 65.012 64.825 0.187 RESID 30 (K): N 124.031 124.031 123.559 0.472 RESID 30 (K): HA 4.499 4.499 4.418 0.081 RESID 30 (K): CA 54.855 54.855 54.668 0.187 RESID 30 (K): CB 37.337 37.337 34.024 3.313 RESID 30 (K): H 9.362 9.362 8.357 1.005 RESID 31 (Q): N 128.579 128.579 123.366 5.213 RESID 31 (Q): HA 3.689 3.689 4.242 -0.553 RESID 31 (Q): CA 56.068 56.068 54.805 1.263 RESID 31 (Q): CB 29.300 29.300 29.330 -0.030 RESID 31 (Q): H 8.720 8.720 8.401 0.319 RESID 32 (F): N 128.404 128.404 123.875 4.529 RESID 32 (F): HA 4.988 4.988 4.800 0.188 RESID 32 (F): CA 56.319 56.319 56.295 0.024 RESID 32 (F): CB 40.843 40.843 42.127 -1.284 RESID 32 (F): H 7.734 7.734 8.060 -0.326 RESID 33 (F): N 114.574 114.574 118.858 -4.284 RESID 33 (F): HA 5.519 5.519 4.825 0.694 RESID 33 (F): CA 56.219 56.219 57.098 -0.879 RESID 33 (F): CB 42.799 42.799 43.205 -0.406 RESID 33 (F): H 9.350 9.350 8.359 0.991 RESID 34 (A): N 123.237 123.237 125.240 -2.003 RESID 34 (A): HA 5.189 5.189 4.799 0.390 RESID 34 (A): CA 49.865 49.865 51.374 -1.509 RESID 34 (A): CB 21.831 21.831 22.001 -0.170 RESID 34 (A): H 8.928 8.928 8.605 0.323 RESID 35 (V): N 122.872 122.872 117.924 4.948 RESID 35 (V): HA 4.657 4.657 4.623 0.034 RESID 35 (V): CA 61.179 61.179 59.546 1.633 RESID 35 (V): CB 34.218 34.218 34.632 -0.414 RESID 35 (V): H 8.943 8.943 8.562 0.381 RESID 36 (G): N 118.442 118.442 111.174 7.268 RESID 36 (G): CA 45.108 45.108 44.219 0.889 RESID 36 (G): H 9.840 9.840 8.940 0.900 RESID 37 (T): N 119.684 119.684 117.810 1.874 RESID 37 (T): HA 5.021 5.021 5.076 -0.055 RESID 37 (T): CA 62.439 62.439 60.620 1.819 RESID 37 (T): CB 69.781 69.781 70.945 -1.164 RESID 37 (T): H 8.624 8.624 8.220 0.404 RESID 38 (Y): N 126.765 126.765 125.583 1.182 RESID 38 (Y): HA 4.995 4.995 4.446 0.549 RESID 38 (Y): CA 58.011 58.011 58.107 -0.096 RESID 38 (Y): CB 40.909 40.909 39.656 1.253 RESID 38 (Y): H 9.401 9.401 8.378 1.023 RESID 39 (S): N 118.044 118.044 119.794 -1.750 RESID 39 (S): HA 4.083 4.083 4.203 -0.120 RESID 39 (S): CA 61.367 61.367 60.420 0.947 RESID 39 (S): CB 62.722 62.722 62.935 -0.214 RESID 39 (S): H 9.725 9.725 8.195 1.530 RESID 40 (D): N 119.583 119.583 119.291 0.292 RESID 40 (D): HA 4.713 4.713 4.590 0.123 RESID 40 (D): CA 52.738 52.738 54.519 -1.781 RESID 40 (D): CB 40.537 40.537 41.634 -1.097 RESID 40 (D): H 7.716 7.716 8.321 -0.605 RESID 41 (G): N 108.650 108.650 108.428 0.222 RESID 41 (G): CA 45.276 45.276 45.024 0.252 RESID 41 (G): H 8.417 8.417 7.889 0.528 RESID 42 (T): N 113.772 113.772 113.557 0.215 RESID 42 (T): CA 62.967 62.967 60.213 2.754 RESID 42 (T): CB 71.053 71.053 70.082 0.971 RESID 42 (T): H 7.892 7.892 7.737 0.155 RESID 43 (K): N 118.360 118.360 121.019 -2.659 RESID 43 (K): CA 54.610 54.610 55.346 -0.736 RESID 43 (K): CB 36.729 36.729 34.573 2.156 RESID 43 (K): H 8.356 8.356 8.393 -0.037 RESID 44 (A): N 121.532 121.532 126.298 -4.766 RESID 44 (A): HA 4.639 4.639 4.601 0.038 RESID 44 (A): CA 51.411 51.411 51.538 -0.127 RESID 44 (A): CB 23.598 23.598 21.821 1.777 RESID 44 (A): H 8.890 8.890 9.001 -0.111 RESID 45 (D): N 121.587 121.587 122.281 -0.694 RESID 45 (D): HA 4.805 4.805 4.634 0.171 RESID 45 (D): CA 55.272 55.272 53.818 1.454 RESID 45 (D): CB 40.881 40.881 40.123 0.758 RESID 45 (D): H 8.961 8.961 8.443 0.518 RESID 46 (L): N 128.252 128.252 123.901 4.351 RESID 46 (L): HA 4.838 4.838 4.742 0.096 RESID 46 (L): CA 53.603 53.603 54.065 -0.462 RESID 46 (L): CB 43.920 43.920 44.608 -0.688 RESID 46 (L): H 9.214 9.214 7.970 1.244 RESID 47 (T): N 122.416 122.416 114.323 8.093 RESID 47 (T): HA 4.498 4.498 4.618 -0.120 RESID 47 (T): CB 69.413 69.413 69.827 -0.414 RESID 47 (T): H 8.986 8.986 8.858 0.128 RESID 48 (S): N 109.841 109.841 117.962 -8.121 RESID 48 (S): HA 4.477 4.477 4.508 -0.031 RESID 48 (S): CA 60.134 60.134 60.032 0.102 RESID 48 (S): CB 63.846 63.846 63.065 0.781 RESID 48 (S): H 8.735 8.735 8.456 0.279 RESID 49 (S): N 116.988 116.988 115.366 1.622 RESID 49 (S): HA 4.694 4.694 4.508 0.186 RESID 49 (S): CA 59.965 59.965 60.153 -0.188 RESID 49 (S): CB 64.972 64.972 63.540 1.432 RESID 49 (S): H 8.066 8.066 8.263 -0.197 RESID 50 (V): N 113.701 113.701 121.862 -8.161 RESID 50 (V): HA 4.299 4.299 4.038 0.261 RESID 50 (V): CA 61.079 61.079 63.206 -2.127 RESID 50 (V): CB 32.172 32.172 32.440 -0.268 RESID 50 (V): H 7.481 7.481 7.971 -0.490 RESID 51 (T): N 116.116 116.116 125.133 -9.017 RESID 51 (T): HA 4.510 4.510 4.751 -0.241 RESID 51 (T): CA 62.575 62.575 62.197 0.378 RESID 51 (T): CB 70.008 70.008 69.922 0.086 RESID 51 (T): H 8.998 8.998 8.397 0.601 RESID 52 (W): N 133.471 133.471 127.887 5.584 RESID 52 (W): HA 5.366 5.366 5.255 0.111 RESID 52 (W): CA 56.750 56.750 56.404 0.346 RESID 52 (W): CB 31.469 31.469 31.010 0.459 RESID 52 (W): H 9.640 9.640 8.920 0.720 RESID 53 (S): N 116.986 116.986 119.350 -2.364 RESID 53 (S): HA 4.593 4.593 4.895 -0.302 RESID 53 (S): CA 58.025 58.025 58.254 -0.229 RESID 53 (S): CB 65.888 65.888 65.561 0.327 RESID 53 (S): H 9.980 9.980 8.983 0.997 RESID 54 (S): N 112.794 112.794 121.073 -8.279 RESID 54 (S): HA 5.508 5.508 5.360 0.148 RESID 54 (S): CA 53.568 53.568 56.541 -2.973 RESID 54 (S): CB 66.245 66.245 65.748 0.497 RESID 54 (S): H 8.566 8.566 8.642 -0.076 RESID 55 (S): N 122.420 122.420 119.175 3.245 RESID 55 (S): HA 4.235 4.235 4.204 0.031 RESID 55 (S): CA 60.526 60.526 60.985 -0.459 RESID 55 (S): CB 62.670 62.670 63.509 -0.839 RESID 55 (S): H 9.679 9.679 8.635 1.044 RESID 56 (N): N 118.092 118.092 120.637 -2.545 RESID 56 (N): HA 4.724 4.724 4.661 0.063 RESID 56 (N): CA 53.583 53.583 53.425 0.158 RESID 56 (N): CB 37.883 37.883 38.441 -0.558 RESID 56 (N): H 7.992 7.992 8.486 -0.494 RESID 57 (Q): N 126.746 126.746 122.817 3.929 RESID 57 (Q): HA 4.517 4.517 4.177 0.340 RESID 57 (Q): CA 57.680 57.680 57.477 0.203 RESID 57 (Q): CB 28.794 28.794 28.443 0.351 RESID 57 (Q): H 9.367 9.367 8.787 0.580 RESID 58 (S): N 113.148 113.148 113.443 -0.295 RESID 58 (S): HA 4.302 4.302 4.368 -0.066 RESID 58 (S): CA 60.091 60.091 59.721 0.370 RESID 58 (S): CB 63.026 63.026 63.408 -0.382 RESID 58 (S): H 8.203 8.203 8.024 0.179 RESID 59 (Q): N 116.425 116.425 117.616 -1.191 RESID 59 (Q): HA 4.542 4.542 4.440 0.102 RESID 59 (Q): CA 56.180 56.180 55.911 0.269 RESID 59 (Q): CB 29.623 29.623 29.029 0.594 RESID 59 (Q): H 7.278 7.278 7.852 -0.574 RESID 60 (A): N 119.214 119.214 124.936 -5.722 RESID 60 (A): HA 4.904 4.904 4.346 0.558 RESID 60 (A): CA 52.361 52.361 52.017 0.343 RESID 60 (A): CB 22.074 22.074 17.717 4.357 RESID 60 (A): H 8.139 8.139 7.547 0.592 RESID 61 (K): N 120.692 120.692 122.038 -1.346 RESID 61 (K): HA 4.875 4.875 4.703 0.172 RESID 61 (K): CA 53.804 53.804 54.432 -0.628 RESID 61 (K): CB 36.105 36.105 35.620 0.485 RESID 61 (K): H 8.392 8.392 8.028 0.364 RESID 62 (V): N 118.353 118.353 118.217 0.136 RESID 62 (V): HA 4.934 4.934 4.684 0.250 RESID 62 (V): CA 58.065 58.065 59.458 -1.393 RESID 62 (V): CB 34.564 34.564 34.684 -0.120 RESID 62 (V): H 8.724 8.724 8.397 0.327 RESID 63 (S): N 119.944 119.944 117.860 2.084 RESID 63 (S): HA 4.346 4.346 4.495 -0.149 RESID 63 (S): CA 57.530 57.530 58.194 -0.664 RESID 63 (S): CB 63.859 63.859 62.820 1.039 RESID 63 (S): H 7.860 7.860 8.754 -0.894 RESID 64 (N): N 124.532 124.532 118.220 6.312 RESID 64 (N): HA 5.246 5.246 4.482 0.764 RESID 64 (N): CA 53.380 53.380 53.031 0.349 RESID 64 (N): CB 41.513 41.513 37.056 4.457 RESID 64 (N): H 9.151 9.151 7.860 1.291 RESID 65 (A): N 126.870 126.870 127.051 -0.181 RESID 65 (A): HA 4.309 4.309 4.382 -0.073 RESID 65 (A): CA 52.330 52.330 52.514 -0.184 RESID 65 (A): CB 18.544 18.544 19.299 -0.754 RESID 65 (A): H 8.115 8.115 8.046 0.069 RESID 66 (S): N 116.292 116.292 115.125 1.167 RESID 66 (S): CA 62.570 62.570 61.285 1.285 RESID 66 (S): CB 63.073 63.073 63.531 -0.458 RESID 66 (S): H 8.743 8.743 8.310 0.433 RESID 67 (E): N 117.021 117.021 115.411 1.610 RESID 67 (E): HA 4.216 4.216 4.307 -0.091 RESID 67 (E): CA 58.873 58.873 57.648 1.225 RESID 67 (E): CB 29.559 29.559 29.891 -0.332 RESID 67 (E): H 9.186 9.186 8.427 0.759 RESID 68 (T): N 107.110 107.110 114.595 -7.485 RESID 68 (T): HA 4.796 4.796 4.679 0.117 RESID 68 (T): CA 59.162 59.162 60.850 -1.688 RESID 68 (T): CB 69.331 69.331 68.153 1.178 RESID 68 (T): H 7.369 7.369 8.091 -0.722 RESID 69 (K): N 122.826 122.826 121.763 1.063 RESID 69 (K): HA 3.669 3.669 3.876 -0.207 RESID 69 (K): CA 58.248 58.248 59.153 -0.905 RESID 69 (K): CB 33.057 33.057 32.633 0.424 RESID 69 (K): H 6.924 6.924 7.682 -0.758 RESID 70 (G): N 111.617 111.617 104.424 7.193 RESID 70 (G): CA 44.445 44.445 45.262 -0.817 RESID 70 (G): H 7.947 7.947 8.348 -0.401 RESID 71 (L): N 120.786 120.786 117.277 3.509 RESID 71 (L): HA 4.052 4.052 4.238 -0.186 RESID 71 (L): CA 55.592 55.592 55.679 -0.087 RESID 71 (L): CB 43.108 43.108 42.116 0.992 RESID 71 (L): H 7.782 7.782 7.211 0.571 RESID 72 (V): N 107.012 107.012 111.488 -4.476 RESID 72 (V): HA 4.631 4.631 4.848 -0.217 RESID 72 (V): CA 61.518 61.518 59.429 2.089 RESID 72 (V): CB 32.751 32.751 35.711 -2.959 RESID 72 (V): H 8.972 8.972 8.226 0.746 RESID 73 (T): N 121.860 121.860 115.248 6.612 RESID 73 (T): HA 4.764 4.764 4.774 -0.010 RESID 73 (T): CA 61.299 61.299 60.758 0.541 RESID 73 (T): CB 71.624 71.624 72.093 -0.469 RESID 73 (T): H 8.939 8.939 8.371 0.568 RESID 74 (G): N 114.171 114.171 109.322 4.849 RESID 74 (G): CA 46.346 46.346 43.859 2.487 RESID 74 (G): H 9.194 9.194 8.158 1.036 RESID 75 (I): N 126.338 126.338 119.421 6.917 RESID 75 (I): HA 4.117 4.117 4.248 -0.131 RESID 75 (I): CA 61.735 61.735 62.407 -0.672 RESID 75 (I): CB 38.859 38.859 39.184 -0.325 RESID 75 (I): H 8.910 8.910 8.495 0.415 RESID 76 (A): N 122.268 122.268 121.627 0.641 RESID 76 (A): HA 4.391 4.391 4.451 -0.060 RESID 76 (A): CA 51.898 51.898 50.516 1.382 RESID 76 (A): CB 21.985 21.985 20.942 1.042 RESID 76 (A): H 8.410 8.410 7.589 0.821 RESID 77 (S): N 110.536 110.536 114.997 -4.461 RESID 77 (S): HA 3.998 3.998 4.434 -0.436 RESID 77 (S): CA 58.637 58.637 58.014 0.623 RESID 77 (S): CB 64.148 64.148 64.212 -0.064 RESID 77 (S): H 8.086 8.086 8.500 -0.414 RESID 78 (G): N 108.428 108.428 107.177 1.251 RESID 78 (G): CA 44.544 44.544 44.579 -0.035 RESID 78 (G): H 8.051 8.051 8.217 -0.166 RESID 79 (N): N 116.152 116.152 118.056 -1.904 RESID 79 (N): CA 51.395 51.395 50.383 1.012 RESID 79 (N): CB 39.858 39.858 38.858 1.000 RESID 79 (N): H 8.222 8.222 8.457 -0.235 RESID 80 (P): HA 4.433 4.433 4.469 -0.036 RESID 80 (P): CA 63.499 63.499 62.857 0.642 RESID 80 (P): CB 32.002 32.002 31.682 0.320 RESID 81 (T): N 115.077 115.077 120.359 -5.282 RESID 81 (T): HA 4.838 4.838 4.375 0.463 RESID 81 (T): CA 61.792 61.792 63.016 -1.224 RESID 81 (T): CB 70.635 70.635 69.299 1.336 RESID 81 (T): H 8.754 8.754 8.190 0.564 RESID 82 (I): N 126.538 126.538 128.088 -1.550 RESID 82 (I): CA 57.728 57.728 61.123 -3.395 RESID 82 (I): CB 36.731 36.731 38.306 -1.575 RESID 82 (I): H 8.986 8.986 8.619 0.367 RESID 83 (I): N 126.649 126.649 129.229 -2.580 RESID 83 (I): HA 4.642 4.642 4.416 0.226 RESID 83 (I): CA 60.636 60.636 58.249 2.387 RESID 83 (I): CB 40.952 40.952 37.827 3.125 RESID 83 (I): H 8.973 8.973 8.543 0.430 RESID 84 (A): N 126.429 126.429 130.568 -4.139 RESID 84 (A): HA 4.495 4.495 5.394 -0.899 RESID 84 (A): CA 49.741 49.741 49.781 -0.039 RESID 84 (A): CB 21.444 21.444 21.730 -0.286 RESID 84 (A): H 8.423 8.423 8.581 -0.158 RESID 85 (T): N 116.628 116.628 120.331 -3.703 RESID 85 (T): HA 4.819 4.819 4.437 0.382 RESID 85 (T): CA 61.556 61.556 61.249 0.307 RESID 85 (T): CB 71.694 71.694 70.300 1.394 RESID 85 (T): H 8.147 8.147 8.766 -0.619 RESID 86 (Y): N 127.831 127.831 121.854 5.977 RESID 86 (Y): HA 4.601 4.601 4.905 -0.304 RESID 86 (Y): CA 57.703 57.703 56.799 0.904 RESID 86 (Y): CB 40.488 40.488 38.792 1.696 RESID 86 (Y): H 9.123 9.123 7.935 1.188 RESID 87 (G): N 118.193 118.193 114.668 3.525 RESID 87 (G): CA 47.004 47.004 46.208 0.796 RESID 87 (G): H 8.760 8.760 8.544 0.216 RESID 88 (S): N 121.951 121.951 119.156 2.795 RESID 88 (S): HA 4.339 4.339 4.517 -0.178 RESID 88 (S): CA 58.673 58.673 58.148 0.525 RESID 88 (S): CB 63.569 63.569 63.590 -0.021 RESID 88 (S): H 8.768 8.768 8.385 0.383 RESID 89 (V): N 124.193 124.193 121.250 2.943 RESID 89 (V): HA 4.235 4.235 4.231 0.004 RESID 89 (V): CA 61.891 61.891 60.776 1.115 RESID 89 (V): CB 33.106 33.106 34.891 -1.784 RESID 89 (V): H 7.860 7.860 7.481 0.379 RESID 90 (S): N 118.986 118.986 117.573 1.413 RESID 90 (S): HA 5.503 5.503 3.875 1.628 RESID 90 (S): CA 56.541 56.541 56.289 0.252 RESID 90 (S): CB 66.805 66.805 66.509 0.296 RESID 90 (S): H 8.523 8.523 8.170 0.353 RESID 91 (G): N 111.324 111.324 108.347 2.977 RESID 91 (G): CA 44.248 44.248 43.372 0.876 RESID 91 (G): H 8.961 8.961 8.354 0.607 RESID 92 (N): N 114.845 114.845 117.113 -2.268 RESID 92 (N): CA 52.858 52.858 51.999 0.859 RESID 92 (N): CB 43.278 43.278 41.888 1.391 RESID 92 (N): H 8.730 8.730 8.330 0.400 RESID 93 (T): N 114.421 114.421 116.611 -2.190 RESID 93 (T): HA 4.659 4.659 4.633 0.026 RESID 93 (T): CA 61.877 61.877 61.410 0.467 RESID 93 (T): CB 70.809 70.809 72.047 -1.238 RESID 93 (T): H 8.917 8.917 8.597 0.320 RESID 94 (I): N 125.766 125.766 121.862 3.904 RESID 94 (I): HA 4.539 4.539 4.573 -0.034 RESID 94 (I): CA 61.434 61.434 60.097 1.337 RESID 94 (I): CB 39.229 39.229 39.413 -0.184 RESID 94 (I): H 8.012 8.012 8.492 -0.480 RESID 95 (L): N 129.200 129.200 127.388 1.812 RESID 95 (L): HA 4.679 4.679 5.264 -0.585 RESID 95 (L): CA 53.767 53.767 53.727 0.040 RESID 95 (L): CB 45.660 45.660 46.544 -0.884 RESID 95 (L): H 8.780 8.780 8.445 0.335 RESID 96 (T): N 117.640 117.640 123.105 -5.465 RESID 96 (T): HA 4.729 4.729 4.544 0.185 RESID 96 (T): CA 62.806 62.806 62.615 0.191 RESID 96 (T): CB 70.447 70.447 69.189 1.258 RESID 96 (T): H 7.889 7.889 8.283 -0.394 RESID 97 (V): N 127.422 127.422 123.278 4.144 RESID 97 (V): CA 60.599 60.599 59.452 1.147 RESID 97 (V): CB 31.387 31.387 33.073 -1.686 RESID 97 (V): H 9.125 9.125 7.732 1.393 RESID 98 (N): N 126.554 126.554 123.054 3.500 RESID 98 (N): HA 4.820 4.820 4.935 -0.115 RESID 98 (N): CA 52.751 52.751 52.177 0.574 RESID 98 (N): CB 40.805 40.805 39.094 1.711 RESID 98 (N): H 8.990 8.990 8.128 0.862 RESID 99 (K): N 122.429 122.429 122.654 -0.225 RESID 99 (K): HA 4.411 4.411 4.225 0.186 RESID 99 (K): CA 56.554 56.554 57.239 -0.685 RESID 99 (K): CB 33.122 33.122 31.738 1.384 RESID 99 (K): H 8.543 8.543 8.200 0.343 RESID 100 (T): N 119.080 119.080 119.444 -0.364 RESID 100 (T): HA 4.308 4.308 4.354 -0.045 RESID 100 (T): CA 62.162 62.162 63.290 -1.128 RESID 100 (T): CB 69.881 69.881 69.298 0.583 RESID 100 (T): H 8.407 8.407 8.320 0.087 RESID 101 (D): N 123.942 123.942 122.344 1.598 RESID 101 (D): HA 4.655 4.655 4.786 -0.131 RESID 101 (D): CA 54.559 54.559 54.061 0.498 RESID 101 (D): CB 41.111 41.111 42.312 -1.201 RESID 101 (D): H 8.561 8.561 8.267 0.294 N HA C CA CB H RESID 3 (I): -0.017 0.048 ----- -0.859 -0.470 -0.075 RESID 4 (D): 0.009 0.139 ----- -0.834 0.159 -0.174 RESID 5 (I): -1.702 -0.098 ----- 1.279 2.064 -0.099 RESID 6 (T): -2.910 -0.045 ----- -0.034 0.213 -0.118 RESID 7 (V): 3.643 -0.205 ----- 1.557 -1.568 -0.144 RESID 8 (S): 2.356 -0.215 ----- -0.868 0.409 -0.433 RESID 9 (A): 3.187 -0.241 ----- 0.113 -1.203 0.449 RESID 10 (A): -1.670 -0.213 ----- -0.483 0.308 0.001 RESID 11 (T): -3.052 0.423 ----- -0.594 2.206 0.708 RESID 12 (L): 2.188 -0.667 ----- 0.370 -0.568 0.771 RESID 13 (S): 2.283 0.048 ----- 1.126 -0.316 0.521 RESID 14 (S): -4.654 -0.330 ----- 0.044 -0.777 0.244 RESID 15 (I): -1.173 0.173 ----- 0.634 0.864 0.162 RESID 16 (S): 2.013 0.038 ----- -0.943 -0.331 0.040 RESID 17 (I): 1.332 1.074 ----- -0.602 -1.040 0.213 RESID 18 (S): -0.930 ----- ----- -1.099 1.962 0.457 RESID 19 (P): ----- 0.350 ----- -0.852 2.757 ----- RESID 20 (I): -1.506 ----- ----- 0.761 -2.800 0.387 RESID 21 (N): ----- -0.457 ----- 1.547 -1.193 ----- RESID 22 (T): -3.145 -0.096 ----- 0.445 -1.660 0.730 RESID 23 (N): -0.411 0.816 ----- -0.396 1.281 -0.365 RESID 24 (I): 0.294 0.108 ----- -0.372 2.077 0.176 RESID 25 (N): -2.362 0.669 ----- -2.023 -1.714 -0.287 RESID 26 (T): -8.156 ----- ----- ----- ----- -0.679 RESID 27 (T): ----- 0.251 ----- 1.581 1.365 ----- RESID 28 (V): -0.145 ----- ----- 1.619 ----- -0.237 RESID 29 (S): ----- ----- ----- 1.203 0.187 ----- RESID 30 (K): 0.472 0.081 ----- 0.187 3.313 1.005 RESID 31 (Q): 5.213 -0.553 ----- 1.263 -0.030 0.319 RESID 32 (F): 4.529 0.188 ----- 0.024 -1.284 -0.326 RESID 33 (F): -4.284 0.694 ----- -0.879 -0.406 0.991 RESID 34 (A): -2.003 0.390 ----- -1.509 -0.170 0.323 RESID 35 (V): 4.948 0.034 ----- 1.633 -0.414 0.381 RESID 36 (G): 7.268 ----- ----- 0.889 ----- 0.900 RESID 37 (T): 1.874 -0.055 ----- 1.819 -1.164 0.404 RESID 38 (Y): 1.182 0.549 ----- -0.096 1.253 1.023 RESID 39 (S): -1.750 -0.120 ----- 0.947 -0.214 1.530 RESID 40 (D): 0.292 0.123 ----- -1.781 -1.097 -0.605 RESID 41 (G): 0.222 ----- ----- 0.252 ----- 0.528 RESID 42 (T): 0.215 ----- ----- 2.754 0.971 0.155 RESID 43 (K): -2.659 ----- ----- -0.736 2.156 -0.037 RESID 44 (A): -4.766 0.038 ----- -0.127 1.777 -0.111 RESID 45 (D): -0.694 0.171 ----- 1.454 0.758 0.518 RESID 46 (L): 4.351 0.096 ----- -0.462 -0.688 1.244 RESID 47 (T): 8.093 -0.120 ----- ----- -0.414 0.128 RESID 48 (S): -8.121 -0.031 ----- 0.102 0.781 0.279 RESID 49 (S): 1.622 0.186 ----- -0.188 1.432 -0.197 RESID 50 (V): -8.161 0.261 ----- -2.127 -0.268 -0.490 RESID 51 (T): -9.017 -0.241 ----- 0.378 0.086 0.601 RESID 52 (W): 5.584 0.111 ----- 0.346 0.459 0.720 RESID 53 (S): -2.364 -0.302 ----- -0.229 0.327 0.997 RESID 54 (S): -8.279 0.148 ----- -2.973 0.497 -0.076 RESID 55 (S): 3.245 0.031 ----- -0.459 -0.839 1.044 RESID 56 (N): -2.545 0.063 ----- 0.158 -0.558 -0.494 RESID 57 (Q): 3.929 0.340 ----- 0.203 0.351 0.580 RESID 58 (S): -0.295 -0.066 ----- 0.370 -0.382 0.179 RESID 59 (Q): -1.191 0.102 ----- 0.269 0.594 -0.574 RESID 60 (A): -5.722 0.558 ----- 0.343 4.357 0.592 RESID 61 (K): -1.346 0.172 ----- -0.628 0.485 0.364 RESID 62 (V): 0.136 0.250 ----- -1.393 -0.120 0.327 RESID 63 (S): 2.084 -0.149 ----- -0.664 1.039 -0.894 RESID 64 (N): 6.312 0.764 ----- 0.349 4.457 1.291 RESID 65 (A): -0.181 -0.073 ----- -0.184 -0.754 0.069 RESID 66 (S): 1.167 ----- ----- 1.285 -0.458 0.433 RESID 67 (E): 1.610 -0.091 ----- 1.225 -0.332 0.759 RESID 68 (T): -7.485 0.117 ----- -1.688 1.178 -0.722 RESID 69 (K): 1.063 -0.207 ----- -0.905 0.424 -0.758 RESID 70 (G): 7.193 ----- ----- -0.817 ----- -0.401 RESID 71 (L): 3.509 -0.186 ----- -0.087 0.992 0.571 RESID 72 (V): -4.476 -0.217 ----- 2.089 -2.959 0.746 RESID 73 (T): 6.612 -0.010 ----- 0.541 -0.469 0.568 RESID 74 (G): 4.849 ----- ----- 2.487 ----- 1.036 RESID 75 (I): 6.917 -0.131 ----- -0.672 -0.325 0.415 RESID 76 (A): 0.641 -0.060 ----- 1.382 1.042 0.821 RESID 77 (S): -4.461 -0.436 ----- 0.623 -0.064 -0.414 RESID 78 (G): 1.251 ----- ----- -0.035 ----- -0.166 RESID 79 (N): -1.904 ----- ----- 1.012 1.000 -0.235 RESID 80 (P): ----- -0.036 ----- 0.642 0.320 ----- RESID 81 (T): -5.282 0.463 ----- -1.224 1.336 0.564 RESID 82 (I): -1.550 ----- ----- -3.395 -1.575 0.367 RESID 83 (I): -2.580 0.226 ----- 2.387 3.125 0.430 RESID 84 (A): -4.139 -0.899 ----- -0.039 -0.286 -0.158 RESID 85 (T): -3.703 0.382 ----- 0.307 1.394 -0.619 RESID 86 (Y): 5.977 -0.304 ----- 0.904 1.696 1.188 RESID 87 (G): 3.525 ----- ----- 0.796 ----- 0.216 RESID 88 (S): 2.795 -0.178 ----- 0.525 -0.021 0.383 RESID 89 (V): 2.943 0.004 ----- 1.115 -1.784 0.379 RESID 90 (S): 1.413 1.628 ----- 0.252 0.296 0.353 RESID 91 (G): 2.977 ----- ----- 0.876 ----- 0.607 RESID 92 (N): -2.268 ----- ----- 0.859 1.391 0.400 RESID 93 (T): -2.190 0.026 ----- 0.467 -1.238 0.320 RESID 94 (I): 3.904 -0.034 ----- 1.337 -0.184 -0.480 RESID 95 (L): 1.812 -0.585 ----- 0.040 -0.884 0.335 RESID 96 (T): -5.465 0.185 ----- 0.191 1.258 -0.394 RESID 97 (V): 4.144 ----- ----- 1.147 -1.686 1.393 RESID 98 (N): 3.500 -0.115 ----- 0.574 1.711 0.862 RESID 99 (K): -0.225 0.186 ----- -0.685 1.384 0.343 RESID 100 (T): -0.364 -0.045 ----- -1.128 0.583 0.087 RESID 101 (D): 1.598 -0.131 ----- 0.498 -1.201 0.294 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 95 Average Difference: -0.079 +/- 3.860 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 94 Average Difference: -0.014 +/- 0.444 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: 1.110 ppm Count: 98 Average Difference: -0.148 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 91 Average Difference: -0.266 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 95 Average Difference: -0.261 +/- 0.529 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.062 1.476 RESID 2 (N): HA 4.660 4.660 4.479 0.181 RESID 2 (N): CA 53.375 53.375 53.923 -0.548 RESID 2 (N): CB 38.819 38.819 39.090 -0.271 RESID 2 (N): H 8.473 8.473 8.498 -0.025 RESID 3 (I): N 120.822 120.822 121.559 -0.737 RESID 3 (I): HA 4.134 4.134 4.288 -0.154 RESID 3 (I): CA 61.242 61.242 60.962 0.279 RESID 3 (I): CB 38.795 38.795 39.852 -1.057 RESID 3 (I): H 8.075 8.075 8.250 -0.175 RESID 4 (D): N 124.424 124.424 121.637 2.787 RESID 4 (D): HA 4.621 4.621 4.466 0.155 RESID 4 (D): CA 54.259 54.259 55.108 -0.848 RESID 4 (D): CB 41.158 41.158 39.842 1.316 RESID 4 (D): H 8.438 8.438 8.707 -0.270 RESID 5 (I): N 121.072 121.072 121.760 -0.688 RESID 5 (I): HA 4.223 4.223 4.433 -0.210 RESID 5 (I): CA 61.492 61.492 60.477 1.015 RESID 5 (I): CB 38.607 38.607 36.024 2.583 RESID 5 (I): H 8.142 8.142 8.350 -0.208 RESID 6 (T): N 118.243 118.243 119.301 -1.058 RESID 6 (T): HA 4.278 4.278 4.652 -0.374 RESID 6 (T): CA 62.425 62.425 62.078 0.347 RESID 6 (T): CB 69.891 69.891 69.990 -0.099 RESID 6 (T): H 8.367 8.367 8.360 0.007 RESID 7 (V): N 122.730 122.730 119.982 2.748 RESID 7 (V): HA 4.105 4.105 4.525 -0.420 RESID 7 (V): CA 62.314 62.314 62.208 0.106 RESID 7 (V): CB 32.653 32.653 32.063 0.590 RESID 7 (V): H 8.095 8.095 8.450 -0.355 RESID 8 (S): N 119.723 119.723 115.577 4.146 RESID 8 (S): HA 4.390 4.390 4.979 -0.589 RESID 8 (S): CA 58.148 58.148 57.961 0.187 RESID 8 (S): CB 63.988 63.988 65.723 -1.735 RESID 8 (S): H 8.352 8.352 8.029 0.323 RESID 9 (A): N 126.516 126.516 124.795 1.721 RESID 9 (A): HA 4.264 4.264 4.382 -0.118 RESID 9 (A): CA 52.201 52.201 52.604 -0.403 RESID 9 (A): CB 19.233 19.233 18.739 0.494 RESID 9 (A): H 8.365 8.365 8.626 -0.261 RESID 10 (A): N 123.691 123.691 120.084 3.607 RESID 10 (A): HA 4.212 4.212 4.050 0.162 RESID 10 (A): CA 52.361 52.361 52.314 0.047 RESID 10 (A): CB 19.534 19.534 18.449 1.085 RESID 10 (A): H 8.342 8.342 8.094 0.248 RESID 11 (T): N 112.866 112.866 114.409 -1.543 RESID 11 (T): HA 4.609 4.609 4.652 -0.043 RESID 11 (T): CA 60.251 60.251 61.978 -1.727 RESID 11 (T): CB 71.167 71.167 69.748 1.419 RESID 11 (T): H 8.547 8.547 8.483 0.064 RESID 12 (L): N 125.987 125.987 125.229 0.758 RESID 12 (L): HA 3.428 3.428 4.822 -1.394 RESID 12 (L): CA 56.216 56.216 54.437 1.779 RESID 12 (L): CB 41.294 41.294 42.255 -0.961 RESID 12 (L): H 8.832 8.832 8.713 0.119 RESID 13 (S): N 123.347 123.347 121.708 1.639 RESID 13 (S): HA 4.556 4.556 4.597 -0.041 RESID 13 (S): CA 59.802 59.802 58.919 0.883 RESID 13 (S): CB 64.524 64.524 64.922 -0.398 RESID 13 (S): H 9.143 9.143 8.422 0.721 RESID 14 (S): N 112.067 112.067 115.253 -3.186 RESID 14 (S): HA 4.485 4.485 4.754 -0.269 RESID 14 (S): CA 57.767 57.767 57.785 -0.018 RESID 14 (S): CB 64.988 64.988 65.956 -0.968 RESID 14 (S): H 7.901 7.901 7.458 0.443 RESID 15 (I): N 120.108 120.108 119.755 0.353 RESID 15 (I): HA 4.651 4.651 4.219 0.432 RESID 15 (I): CA 60.360 60.360 60.202 0.158 RESID 15 (I): CB 42.627 42.627 41.372 1.255 RESID 15 (I): H 8.611 8.611 8.213 0.398 RESID 16 (S): N 120.978 120.978 119.457 1.521 RESID 16 (S): HA 4.880 4.880 4.773 0.107 RESID 16 (S): CA 56.389 56.389 57.241 -0.852 RESID 16 (S): CB 65.628 65.628 65.995 -0.367 RESID 16 (S): H 8.776 8.776 8.616 0.160 RESID 17 (I): N 125.961 125.961 124.007 1.954 RESID 17 (I): HA 5.439 5.439 4.434 1.005 RESID 17 (I): CA 59.300 59.300 59.955 -0.655 RESID 17 (I): CB 39.536 39.536 40.922 -1.386 RESID 17 (I): H 8.838 8.838 8.583 0.255 RESID 18 (S): N 122.774 122.774 123.914 -1.140 RESID 18 (S): CA 55.479 55.479 56.294 -0.815 RESID 18 (S): CB 65.090 65.090 63.374 1.716 RESID 18 (S): H 9.101 9.101 8.722 0.379 RESID 19 (P): HA 4.695 4.695 4.471 0.224 RESID 19 (P): CA 61.685 61.685 62.789 -1.104 RESID 19 (P): CB 34.998 34.998 32.342 2.656 RESID 20 (I): N 117.784 117.784 118.317 -0.533 RESID 20 (I): CA 61.535 61.535 60.487 1.048 RESID 20 (I): CB 39.132 39.132 41.712 -2.580 RESID 20 (I): H 8.214 8.214 8.327 -0.113 RESID 21 (N): HA 4.763 4.763 4.902 -0.139 RESID 21 (N): CA 53.566 53.566 53.220 0.346 RESID 21 (N): CB 37.531 37.531 38.856 -1.325 RESID 22 (T): N 114.787 114.787 118.362 -3.575 RESID 22 (T): HA 4.572 4.572 4.608 -0.036 RESID 22 (T): CA 61.231 61.231 60.433 0.798 RESID 22 (T): CB 69.883 69.883 71.392 -1.509 RESID 22 (T): H 8.846 8.846 8.048 0.798 RESID 23 (N): N 119.957 119.957 120.487 -0.530 RESID 23 (N): HA 5.789 5.789 5.333 0.456 RESID 23 (N): CA 52.365 52.365 52.555 -0.190 RESID 23 (N): CB 41.327 41.327 40.672 0.655 RESID 23 (N): H 8.282 8.282 8.558 -0.276 RESID 24 (I): N 118.302 118.302 122.338 -4.036 RESID 24 (I): HA 4.703 4.703 4.327 0.376 RESID 24 (I): CA 59.608 59.608 58.632 0.976 RESID 24 (I): CB 42.498 42.498 40.328 2.170 RESID 24 (I): H 8.959 8.959 8.954 0.005 RESID 25 (N): N 122.659 122.659 123.017 -0.358 RESID 25 (N): HA 5.523 5.523 4.955 0.568 RESID 25 (N): CA 51.274 51.274 52.843 -1.569 RESID 25 (N): CB 39.186 39.186 41.336 -2.150 RESID 25 (N): H 8.376 8.376 8.534 -0.158 RESID 26 (T): N 108.598 108.598 115.532 -6.934 RESID 26 (T): H 8.169 8.169 8.965 -0.796 RESID 27 (T): HA 4.227 4.227 4.451 -0.224 RESID 27 (T): CA 64.696 64.696 62.333 2.363 RESID 27 (T): CB 69.914 69.914 70.067 -0.153 RESID 28 (V): N 124.010 124.010 122.872 1.138 RESID 28 (V): CA 62.525 62.525 59.821 2.704 RESID 28 (V): H 7.933 7.933 7.867 0.066 RESID 29 (S): CA 58.052 58.052 56.704 1.348 RESID 29 (S): CB 65.012 65.012 64.282 0.730 RESID 30 (K): N 124.031 124.031 124.301 -0.270 RESID 30 (K): HA 4.499 4.499 4.258 0.241 RESID 30 (K): CA 54.855 54.855 54.181 0.674 RESID 30 (K): CB 37.337 37.337 33.331 4.006 RESID 30 (K): H 9.362 9.362 8.173 1.189 RESID 31 (Q): N 128.579 128.579 124.624 3.955 RESID 31 (Q): HA 3.689 3.689 4.139 -0.450 RESID 31 (Q): CA 56.068 56.068 55.128 0.940 RESID 31 (Q): CB 29.300 29.300 28.856 0.444 RESID 31 (Q): H 8.720 8.720 8.332 0.388 RESID 32 (F): N 128.404 128.404 124.648 3.756 RESID 32 (F): HA 4.988 4.988 4.546 0.442 RESID 32 (F): CA 56.319 56.319 56.520 -0.201 RESID 32 (F): CB 40.843 40.843 41.936 -1.093 RESID 32 (F): H 7.734 7.734 7.918 -0.184 RESID 33 (F): N 114.574 114.574 118.468 -3.894 RESID 33 (F): HA 5.519 5.519 4.744 0.775 RESID 33 (F): CA 56.219 56.219 57.029 -0.810 RESID 33 (F): CB 42.799 42.799 43.375 -0.576 RESID 33 (F): H 9.350 9.350 8.137 1.213 RESID 34 (A): N 123.237 123.237 127.292 -4.055 RESID 34 (A): HA 5.189 5.189 4.843 0.346 RESID 34 (A): CA 49.865 49.865 51.457 -1.592 RESID 34 (A): CB 21.831 21.831 22.166 -0.335 RESID 34 (A): H 8.928 8.928 8.512 0.416 RESID 35 (V): N 122.872 122.872 118.534 4.338 RESID 35 (V): HA 4.657 4.657 4.594 0.063 RESID 35 (V): CA 61.179 61.179 59.465 1.714 RESID 35 (V): CB 34.218 34.218 34.686 -0.468 RESID 35 (V): H 8.943 8.943 8.560 0.383 RESID 36 (G): N 118.442 118.442 111.422 7.020 RESID 36 (G): CA 45.108 45.108 43.807 1.301 RESID 36 (G): H 9.840 9.840 8.791 1.049 RESID 37 (T): N 119.684 119.684 121.748 -2.064 RESID 37 (T): HA 5.021 5.021 4.932 0.089 RESID 37 (T): CA 62.439 62.439 61.605 0.834 RESID 37 (T): CB 69.781 69.781 71.120 -1.339 RESID 37 (T): H 8.624 8.624 7.833 0.791 RESID 38 (Y): N 126.765 126.765 124.868 1.897 RESID 38 (Y): HA 4.995 4.995 4.949 0.046 RESID 38 (Y): CA 58.011 58.011 57.386 0.625 RESID 38 (Y): CB 40.909 40.909 39.414 1.495 RESID 38 (Y): H 9.401 9.401 8.755 0.646 RESID 39 (S): N 118.044 118.044 118.202 -0.158 RESID 39 (S): HA 4.083 4.083 4.252 -0.169 RESID 39 (S): CA 61.367 61.367 60.753 0.614 RESID 39 (S): CB 62.722 62.722 63.052 -0.330 RESID 39 (S): H 9.725 9.725 8.776 0.949 RESID 40 (D): N 119.583 119.583 119.080 0.503 RESID 40 (D): HA 4.713 4.713 4.601 0.112 RESID 40 (D): CA 52.738 52.738 54.631 -1.893 RESID 40 (D): CB 40.537 40.537 41.473 -0.936 RESID 40 (D): H 7.716 7.716 8.157 -0.441 RESID 41 (G): N 108.650 108.650 107.638 1.012 RESID 41 (G): CA 45.276 45.276 45.018 0.258 RESID 41 (G): H 8.417 8.417 7.759 0.658 RESID 42 (T): N 113.772 113.772 113.521 0.251 RESID 42 (T): CA 62.967 62.967 60.395 2.572 RESID 42 (T): CB 71.053 71.053 70.181 0.872 RESID 42 (T): H 7.892 7.892 7.690 0.202 RESID 43 (K): N 118.360 118.360 122.742 -4.382 RESID 43 (K): CA 54.610 54.610 55.978 -1.368 RESID 43 (K): CB 36.729 36.729 34.770 1.959 RESID 43 (K): H 8.356 8.356 8.459 -0.103 RESID 44 (A): N 121.532 121.532 128.781 -7.249 RESID 44 (A): HA 4.639 4.639 4.816 -0.177 RESID 44 (A): CA 51.411 51.411 51.126 0.285 RESID 44 (A): CB 23.598 23.598 22.900 0.698 RESID 44 (A): H 8.890 8.890 8.951 -0.061 RESID 45 (D): N 121.587 121.587 121.272 0.315 RESID 45 (D): HA 4.805 4.805 4.592 0.213 RESID 45 (D): CA 55.272 55.272 54.272 1.000 RESID 45 (D): CB 40.881 40.881 39.389 1.492 RESID 45 (D): H 8.961 8.961 8.536 0.425 RESID 46 (L): N 128.252 128.252 124.518 3.734 RESID 46 (L): HA 4.838 4.838 4.909 -0.071 RESID 46 (L): CA 53.603 53.603 53.742 -0.140 RESID 46 (L): CB 43.920 43.920 44.540 -0.620 RESID 46 (L): H 9.214 9.214 7.906 1.308 RESID 47 (T): N 122.416 122.416 116.517 5.899 RESID 47 (T): HA 4.498 4.498 4.720 -0.222 RESID 47 (T): CB 69.413 69.413 69.802 -0.389 RESID 47 (T): H 8.986 8.986 8.985 0.001 RESID 48 (S): N 109.841 109.841 118.483 -8.642 RESID 48 (S): HA 4.477 4.477 4.405 0.072 RESID 48 (S): CA 60.134 60.134 61.251 -1.117 RESID 48 (S): CB 63.846 63.846 62.765 1.081 RESID 48 (S): H 8.735 8.735 7.977 0.758 RESID 49 (S): N 116.988 116.988 115.685 1.303 RESID 49 (S): HA 4.694 4.694 4.540 0.154 RESID 49 (S): CA 59.965 59.965 60.160 -0.195 RESID 49 (S): CB 64.972 64.972 63.766 1.206 RESID 49 (S): H 8.066 8.066 8.321 -0.255 RESID 50 (V): N 113.701 113.701 116.641 -2.940 RESID 50 (V): HA 4.299 4.299 4.353 -0.054 RESID 50 (V): CA 61.079 61.079 61.318 -0.239 RESID 50 (V): CB 32.172 32.172 32.286 -0.114 RESID 50 (V): H 7.481 7.481 7.495 -0.014 RESID 51 (T): N 116.116 116.116 121.831 -5.715 RESID 51 (T): HA 4.510 4.510 4.384 0.126 RESID 51 (T): CA 62.575 62.575 63.454 -0.879 RESID 51 (T): CB 70.008 70.008 69.334 0.674 RESID 51 (T): H 8.998 8.998 8.185 0.813 RESID 52 (W): N 133.471 133.471 128.689 4.782 RESID 52 (W): HA 5.366 5.366 5.413 -0.047 RESID 52 (W): CA 56.750 56.750 56.094 0.656 RESID 52 (W): CB 31.469 31.469 31.342 0.127 RESID 52 (W): H 9.640 9.640 8.624 1.016 RESID 53 (S): N 116.986 116.986 120.156 -3.170 RESID 53 (S): HA 4.593 4.593 4.956 -0.363 RESID 53 (S): CA 58.025 58.025 57.719 0.305 RESID 53 (S): CB 65.888 65.888 65.536 0.352 RESID 53 (S): H 9.980 9.980 9.004 0.976 RESID 54 (S): N 112.794 112.794 119.916 -7.122 RESID 54 (S): HA 5.508 5.508 5.384 0.124 RESID 54 (S): CA 53.568 53.568 55.842 -2.274 RESID 54 (S): CB 66.245 66.245 65.513 0.733 RESID 54 (S): H 8.566 8.566 8.710 -0.144 RESID 55 (S): N 122.420 122.420 118.496 3.924 RESID 55 (S): HA 4.235 4.235 4.190 0.045 RESID 55 (S): CA 60.526 60.526 60.815 -0.289 RESID 55 (S): CB 62.670 62.670 63.249 -0.580 RESID 55 (S): H 9.679 9.679 8.613 1.066 RESID 56 (N): N 118.092 118.092 120.297 -2.205 RESID 56 (N): HA 4.724 4.724 4.679 0.045 RESID 56 (N): CA 53.583 53.583 53.669 -0.086 RESID 56 (N): CB 37.883 37.883 38.575 -0.692 RESID 56 (N): H 7.992 7.992 8.463 -0.471 RESID 57 (Q): N 126.746 126.746 122.660 4.086 RESID 57 (Q): HA 4.517 4.517 4.061 0.456 RESID 57 (Q): CA 57.680 57.680 59.181 -1.501 RESID 57 (Q): CB 28.794 28.794 28.745 0.049 RESID 57 (Q): H 9.367 9.367 8.792 0.575 RESID 58 (S): N 113.148 113.148 114.097 -0.949 RESID 58 (S): HA 4.302 4.302 4.352 -0.050 RESID 58 (S): CA 60.091 60.091 60.860 -0.769 RESID 58 (S): CB 63.026 63.026 62.992 0.034 RESID 58 (S): H 8.203 8.203 8.257 -0.054 RESID 59 (Q): N 116.425 116.425 119.140 -2.715 RESID 59 (Q): HA 4.542 4.542 4.389 0.153 RESID 59 (Q): CA 56.180 56.180 56.747 -0.567 RESID 59 (Q): CB 29.623 29.623 28.637 0.986 RESID 59 (Q): H 7.278 7.278 8.318 -1.040 RESID 60 (A): N 119.214 119.214 123.838 -4.624 RESID 60 (A): HA 4.904 4.904 4.391 0.513 RESID 60 (A): CA 52.361 52.361 51.819 0.542 RESID 60 (A): CB 22.074 22.074 17.881 4.193 RESID 60 (A): H 8.139 8.139 7.508 0.631 RESID 61 (K): N 120.692 120.692 122.826 -2.134 RESID 61 (K): HA 4.875 4.875 4.651 0.224 RESID 61 (K): CA 53.804 53.804 55.369 -1.565 RESID 61 (K): CB 36.105 36.105 35.399 0.706 RESID 61 (K): H 8.392 8.392 7.935 0.457 RESID 62 (V): N 118.353 118.353 119.389 -1.036 RESID 62 (V): HA 4.934 4.934 4.878 0.056 RESID 62 (V): CA 58.065 58.065 60.077 -2.012 RESID 62 (V): CB 34.564 34.564 34.765 -0.201 RESID 62 (V): H 8.724 8.724 8.397 0.327 RESID 63 (S): N 119.944 119.944 120.565 -0.621 RESID 63 (S): HA 4.346 4.346 4.622 -0.276 RESID 63 (S): CA 57.530 57.530 56.710 0.820 RESID 63 (S): CB 63.859 63.859 62.565 1.294 RESID 63 (S): H 7.860 7.860 8.560 -0.700 RESID 64 (N): N 124.532 124.532 122.126 2.406 RESID 64 (N): HA 5.246 5.246 4.801 0.445 RESID 64 (N): CA 53.380 53.380 52.916 0.464 RESID 64 (N): CB 41.513 41.513 38.034 3.479 RESID 64 (N): H 9.151 9.151 8.222 0.929 RESID 65 (A): N 126.870 126.870 125.833 1.037 RESID 65 (A): HA 4.309 4.309 4.426 -0.117 RESID 65 (A): CA 52.330 52.330 52.749 -0.419 RESID 65 (A): CB 18.544 18.544 19.609 -1.065 RESID 65 (A): H 8.115 8.115 8.299 -0.184 RESID 66 (S): N 116.292 116.292 115.332 0.960 RESID 66 (S): CA 62.570 62.570 61.305 1.265 RESID 66 (S): CB 63.073 63.073 63.498 -0.424 RESID 66 (S): H 8.743 8.743 8.564 0.179 RESID 67 (E): N 117.021 117.021 114.671 2.350 RESID 67 (E): HA 4.216 4.216 4.405 -0.189 RESID 67 (E): CA 58.873 58.873 57.866 1.007 RESID 67 (E): CB 29.559 29.559 31.024 -1.465 RESID 67 (E): H 9.186 9.186 8.522 0.664 RESID 68 (T): N 107.110 107.110 115.104 -7.994 RESID 68 (T): HA 4.796 4.796 4.757 0.039 RESID 68 (T): CA 59.162 59.162 60.800 -1.638 RESID 68 (T): CB 69.331 69.331 68.721 0.611 RESID 68 (T): H 7.369 7.369 8.142 -0.773 RESID 69 (K): N 122.826 122.826 121.557 1.269 RESID 69 (K): HA 3.669 3.669 3.819 -0.150 RESID 69 (K): CA 58.248 58.248 59.117 -0.869 RESID 69 (K): CB 33.057 33.057 32.484 0.573 RESID 69 (K): H 6.924 6.924 8.034 -1.110 RESID 70 (G): N 111.617 111.617 104.604 7.013 RESID 70 (G): CA 44.445 44.445 45.007 -0.562 RESID 70 (G): H 7.947 7.947 7.937 0.010 RESID 71 (L): N 120.786 120.786 117.841 2.945 RESID 71 (L): HA 4.052 4.052 4.379 -0.327 RESID 71 (L): CA 55.592 55.592 55.383 0.209 RESID 71 (L): CB 43.108 43.108 41.874 1.234 RESID 71 (L): H 7.782 7.782 7.448 0.334 RESID 72 (V): N 107.012 107.012 114.992 -7.980 RESID 72 (V): HA 4.631 4.631 5.045 -0.414 RESID 72 (V): CA 61.518 61.518 59.061 2.457 RESID 72 (V): CB 32.751 32.751 35.527 -2.776 RESID 72 (V): H 8.972 8.972 8.281 0.691 RESID 73 (T): N 121.860 121.860 115.473 6.387 RESID 73 (T): HA 4.764 4.764 4.670 0.094 RESID 73 (T): CA 61.299 61.299 60.889 0.410 RESID 73 (T): CB 71.624 71.624 71.901 -0.277 RESID 73 (T): H 8.939 8.939 7.935 1.004 RESID 74 (G): N 114.171 114.171 109.468 4.703 RESID 74 (G): CA 46.346 46.346 43.813 2.533 RESID 74 (G): H 9.194 9.194 8.255 0.939 RESID 75 (I): N 126.338 126.338 120.249 6.089 RESID 75 (I): HA 4.117 4.117 4.136 -0.019 RESID 75 (I): CA 61.735 61.735 62.130 -0.395 RESID 75 (I): CB 38.859 38.859 39.150 -0.291 RESID 75 (I): H 8.910 8.910 8.488 0.422 RESID 76 (A): N 122.268 122.268 119.576 2.692 RESID 76 (A): HA 4.391 4.391 4.674 -0.283 RESID 76 (A): CA 51.898 51.898 50.217 1.681 RESID 76 (A): CB 21.985 21.985 21.164 0.821 RESID 76 (A): H 8.410 8.410 7.465 0.945 RESID 77 (S): N 110.536 110.536 115.526 -4.990 RESID 77 (S): HA 3.998 3.998 4.305 -0.307 RESID 77 (S): CA 58.637 58.637 58.639 -0.002 RESID 77 (S): CB 64.148 64.148 63.983 0.165 RESID 77 (S): H 8.086 8.086 8.459 -0.373 RESID 78 (G): N 108.428 108.428 109.615 -1.187 RESID 78 (G): CA 44.544 44.544 44.668 -0.124 RESID 78 (G): H 8.051 8.051 8.592 -0.541 RESID 79 (N): N 116.152 116.152 118.432 -2.280 RESID 79 (N): CA 51.395 51.395 49.725 1.670 RESID 79 (N): CB 39.858 39.858 38.739 1.119 RESID 79 (N): H 8.222 8.222 8.610 -0.388 RESID 80 (P): HA 4.433 4.433 4.523 -0.090 RESID 80 (P): CA 63.499 63.499 62.591 0.908 RESID 80 (P): CB 32.002 32.002 30.298 1.704 RESID 81 (T): N 115.077 115.077 119.868 -4.791 RESID 81 (T): HA 4.838 4.838 4.534 0.304 RESID 81 (T): CA 61.792 61.792 63.638 -1.846 RESID 81 (T): CB 70.635 70.635 69.799 0.836 RESID 81 (T): H 8.754 8.754 8.169 0.585 RESID 82 (I): N 126.538 126.538 127.547 -1.009 RESID 82 (I): CA 57.728 57.728 59.433 -1.705 RESID 82 (I): CB 36.731 36.731 36.263 0.468 RESID 82 (I): H 8.986 8.986 8.496 0.490 RESID 83 (I): N 126.649 126.649 129.245 -2.596 RESID 83 (I): HA 4.642 4.642 4.617 0.025 RESID 83 (I): CA 60.636 60.636 58.842 1.794 RESID 83 (I): CB 40.952 40.952 38.471 2.481 RESID 83 (I): H 8.973 8.973 8.739 0.234 RESID 84 (A): N 126.429 126.429 129.187 -2.758 RESID 84 (A): HA 4.495 4.495 4.983 -0.488 RESID 84 (A): CA 49.741 49.741 49.613 0.128 RESID 84 (A): CB 21.444 21.444 21.826 -0.382 RESID 84 (A): H 8.423 8.423 8.469 -0.046 RESID 85 (T): N 116.628 116.628 120.764 -4.136 RESID 85 (T): HA 4.819 4.819 4.609 0.210 RESID 85 (T): CA 61.556 61.556 61.569 -0.013 RESID 85 (T): CB 71.694 71.694 70.520 1.174 RESID 85 (T): H 8.147 8.147 8.466 -0.319 RESID 86 (Y): N 127.831 127.831 128.321 -0.490 RESID 86 (Y): HA 4.601 4.601 4.649 -0.048 RESID 86 (Y): CA 57.703 57.703 58.213 -0.510 RESID 86 (Y): CB 40.488 40.488 40.232 0.256 RESID 86 (Y): H 9.123 9.123 8.168 0.955 RESID 87 (G): N 118.193 118.193 116.755 1.438 RESID 87 (G): CA 47.004 47.004 45.985 1.019 RESID 87 (G): H 8.760 8.760 8.368 0.392 RESID 88 (S): N 121.951 121.951 119.119 2.832 RESID 88 (S): HA 4.339 4.339 4.623 -0.284 RESID 88 (S): CA 58.673 58.673 57.992 0.681 RESID 88 (S): CB 63.569 63.569 64.086 -0.517 RESID 88 (S): H 8.768 8.768 8.510 0.258 RESID 89 (V): N 124.193 124.193 122.660 1.533 RESID 89 (V): HA 4.235 4.235 4.300 -0.065 RESID 89 (V): CA 61.891 61.891 61.423 0.468 RESID 89 (V): CB 33.106 33.106 34.195 -1.089 RESID 89 (V): H 7.860 7.860 7.354 0.506 RESID 90 (S): N 118.986 118.986 119.756 -0.770 RESID 90 (S): HA 5.503 5.503 5.138 0.365 RESID 90 (S): CA 56.541 56.541 56.693 -0.152 RESID 90 (S): CB 66.805 66.805 66.835 -0.030 RESID 90 (S): H 8.523 8.523 8.442 0.081 RESID 91 (G): N 111.324 111.324 107.384 3.940 RESID 91 (G): CA 44.248 44.248 43.742 0.506 RESID 91 (G): H 8.961 8.961 8.445 0.516 RESID 92 (N): N 114.845 114.845 115.534 -0.689 RESID 92 (N): CA 52.858 52.858 52.661 0.197 RESID 92 (N): CB 43.278 43.278 41.979 1.299 RESID 92 (N): H 8.730 8.730 8.286 0.444 RESID 93 (T): N 114.421 114.421 112.783 1.638 RESID 93 (T): HA 4.659 4.659 4.570 0.089 RESID 93 (T): CA 61.877 61.877 60.461 1.416 RESID 93 (T): CB 70.809 70.809 70.228 0.581 RESID 93 (T): H 8.917 8.917 8.459 0.458 RESID 94 (I): N 125.766 125.766 122.276 3.490 RESID 94 (I): HA 4.539 4.539 4.244 0.295 RESID 94 (I): CA 61.434 61.434 61.328 0.106 RESID 94 (I): CB 39.229 39.229 38.635 0.594 RESID 94 (I): H 8.012 8.012 8.567 -0.555 RESID 95 (L): N 129.200 129.200 128.451 0.749 RESID 95 (L): HA 4.679 4.679 4.974 -0.295 RESID 95 (L): CA 53.767 53.767 53.752 0.015 RESID 95 (L): CB 45.660 45.660 45.288 0.372 RESID 95 (L): H 8.780 8.780 8.362 0.418 RESID 96 (T): N 117.640 117.640 123.294 -5.654 RESID 96 (T): HA 4.729 4.729 4.670 0.059 RESID 96 (T): CA 62.806 62.806 61.694 1.112 RESID 96 (T): CB 70.447 70.447 68.728 1.719 RESID 96 (T): H 7.889 7.889 8.119 -0.230 RESID 97 (V): N 127.422 127.422 122.394 5.028 RESID 97 (V): CA 60.599 60.599 59.761 0.838 RESID 97 (V): CB 31.387 31.387 33.797 -2.410 RESID 97 (V): H 9.125 9.125 7.840 1.285 RESID 98 (N): N 126.554 126.554 124.650 1.904 RESID 98 (N): HA 4.820 4.820 4.862 -0.042 RESID 98 (N): CA 52.751 52.751 52.388 0.363 RESID 98 (N): CB 40.805 40.805 38.659 2.146 RESID 98 (N): H 8.990 8.990 8.172 0.818 RESID 99 (K): N 122.429 122.429 123.648 -1.219 RESID 99 (K): HA 4.411 4.411 4.188 0.223 RESID 99 (K): CA 56.554 56.554 57.211 -0.657 RESID 99 (K): CB 33.122 33.122 31.317 1.805 RESID 99 (K): H 8.543 8.543 8.220 0.323 RESID 100 (T): N 119.080 119.080 119.146 -0.066 RESID 100 (T): HA 4.308 4.308 4.267 0.041 RESID 100 (T): CA 62.162 62.162 63.959 -1.797 RESID 100 (T): CB 69.881 69.881 69.220 0.661 RESID 100 (T): H 8.407 8.407 8.141 0.266 RESID 101 (D): N 123.942 123.942 122.014 1.928 RESID 101 (D): HA 4.655 4.655 4.530 0.125 RESID 101 (D): CA 54.559 54.559 54.383 0.176 RESID 101 (D): CB 41.111 41.111 40.902 0.209 RESID 101 (D): H 8.561 8.561 8.295 0.266 N HA C CA CB H RESID 3 (I): -0.737 -0.154 ----- 0.279 -1.057 -0.175 RESID 4 (D): 2.787 0.155 ----- -0.848 1.316 -0.270 RESID 5 (I): -0.688 -0.210 ----- 1.015 2.583 -0.208 RESID 6 (T): -1.058 -0.374 ----- 0.347 -0.099 0.007 RESID 7 (V): 2.748 -0.420 ----- 0.106 0.590 -0.355 RESID 8 (S): 4.146 -0.589 ----- 0.187 -1.735 0.323 RESID 9 (A): 1.721 -0.118 ----- -0.403 0.494 -0.261 RESID 10 (A): 3.607 0.162 ----- 0.047 1.085 0.248 RESID 11 (T): -1.543 -0.043 ----- -1.727 1.419 0.064 RESID 12 (L): 0.758 -1.394 ----- 1.779 -0.961 0.119 RESID 13 (S): 1.639 -0.041 ----- 0.883 -0.398 0.721 RESID 14 (S): -3.186 -0.269 ----- -0.018 -0.968 0.443 RESID 15 (I): 0.353 0.432 ----- 0.158 1.255 0.398 RESID 16 (S): 1.521 0.107 ----- -0.852 -0.367 0.160 RESID 17 (I): 1.954 1.005 ----- -0.655 -1.386 0.255 RESID 18 (S): -1.140 ----- ----- -0.815 1.716 0.379 RESID 19 (P): ----- 0.224 ----- -1.104 2.656 ----- RESID 20 (I): -0.533 ----- ----- 1.048 -2.580 -0.113 RESID 21 (N): ----- -0.139 ----- 0.346 -1.325 ----- RESID 22 (T): -3.575 -0.036 ----- 0.798 -1.509 0.798 RESID 23 (N): -0.530 0.456 ----- -0.190 0.655 -0.276 RESID 24 (I): -4.036 0.376 ----- 0.976 2.170 0.005 RESID 25 (N): -0.358 0.568 ----- -1.569 -2.150 -0.158 RESID 26 (T): -6.934 ----- ----- ----- ----- -0.796 RESID 27 (T): ----- -0.224 ----- 2.363 -0.153 ----- RESID 28 (V): 1.138 ----- ----- 2.704 ----- 0.066 RESID 29 (S): ----- ----- ----- 1.348 0.730 ----- RESID 30 (K): -0.270 0.241 ----- 0.674 4.006 1.189 RESID 31 (Q): 3.955 -0.450 ----- 0.940 0.444 0.388 RESID 32 (F): 3.756 0.442 ----- -0.201 -1.093 -0.184 RESID 33 (F): -3.894 0.775 ----- -0.810 -0.576 1.213 RESID 34 (A): -4.055 0.346 ----- -1.592 -0.335 0.416 RESID 35 (V): 4.338 0.063 ----- 1.714 -0.468 0.383 RESID 36 (G): 7.020 ----- ----- 1.301 ----- 1.049 RESID 37 (T): -2.064 0.089 ----- 0.834 -1.339 0.791 RESID 38 (Y): 1.897 0.046 ----- 0.625 1.495 0.646 RESID 39 (S): -0.158 -0.169 ----- 0.614 -0.330 0.949 RESID 40 (D): 0.503 0.112 ----- -1.893 -0.936 -0.441 RESID 41 (G): 1.012 ----- ----- 0.258 ----- 0.658 RESID 42 (T): 0.251 ----- ----- 2.572 0.872 0.202 RESID 43 (K): -4.382 ----- ----- -1.368 1.959 -0.103 RESID 44 (A): -7.249 -0.177 ----- 0.285 0.698 -0.061 RESID 45 (D): 0.315 0.213 ----- 1.000 1.492 0.425 RESID 46 (L): 3.734 -0.071 ----- -0.140 -0.620 1.308 RESID 47 (T): 5.899 -0.222 ----- ----- -0.389 0.001 RESID 48 (S): -8.642 0.072 ----- -1.117 1.081 0.758 RESID 49 (S): 1.303 0.154 ----- -0.195 1.206 -0.255 RESID 50 (V): -2.940 -0.054 ----- -0.239 -0.114 -0.014 RESID 51 (T): -5.715 0.126 ----- -0.879 0.674 0.813 RESID 52 (W): 4.782 -0.047 ----- 0.656 0.127 1.016 RESID 53 (S): -3.170 -0.363 ----- 0.305 0.352 0.976 RESID 54 (S): -7.122 0.124 ----- -2.274 0.733 -0.144 RESID 55 (S): 3.924 0.045 ----- -0.289 -0.580 1.066 RESID 56 (N): -2.205 0.045 ----- -0.086 -0.692 -0.471 RESID 57 (Q): 4.086 0.456 ----- -1.501 0.049 0.575 RESID 58 (S): -0.949 -0.050 ----- -0.769 0.034 -0.054 RESID 59 (Q): -2.715 0.153 ----- -0.567 0.986 -1.040 RESID 60 (A): -4.624 0.513 ----- 0.542 4.193 0.631 RESID 61 (K): -2.134 0.224 ----- -1.565 0.706 0.457 RESID 62 (V): -1.036 0.056 ----- -2.012 -0.201 0.327 RESID 63 (S): -0.621 -0.276 ----- 0.820 1.294 -0.700 RESID 64 (N): 2.406 0.445 ----- 0.464 3.479 0.929 RESID 65 (A): 1.037 -0.117 ----- -0.419 -1.065 -0.184 RESID 66 (S): 0.960 ----- ----- 1.265 -0.424 0.179 RESID 67 (E): 2.350 -0.189 ----- 1.007 -1.465 0.664 RESID 68 (T): -7.994 0.039 ----- -1.638 0.611 -0.773 RESID 69 (K): 1.269 -0.150 ----- -0.869 0.573 -1.110 RESID 70 (G): 7.013 ----- ----- -0.562 ----- 0.010 RESID 71 (L): 2.945 -0.327 ----- 0.209 1.234 0.334 RESID 72 (V): -7.980 -0.414 ----- 2.457 -2.776 0.691 RESID 73 (T): 6.387 0.094 ----- 0.410 -0.277 1.004 RESID 74 (G): 4.703 ----- ----- 2.533 ----- 0.939 RESID 75 (I): 6.089 -0.019 ----- -0.395 -0.291 0.422 RESID 76 (A): 2.692 -0.283 ----- 1.681 0.821 0.945 RESID 77 (S): -4.990 -0.307 ----- -0.002 0.165 -0.373 RESID 78 (G): -1.187 ----- ----- -0.124 ----- -0.541 RESID 79 (N): -2.280 ----- ----- 1.670 1.119 -0.388 RESID 80 (P): ----- -0.090 ----- 0.908 1.704 ----- RESID 81 (T): -4.791 0.304 ----- -1.846 0.836 0.585 RESID 82 (I): -1.009 ----- ----- -1.705 0.468 0.490 RESID 83 (I): -2.596 0.025 ----- 1.794 2.481 0.234 RESID 84 (A): -2.758 -0.488 ----- 0.128 -0.382 -0.046 RESID 85 (T): -4.136 0.210 ----- -0.013 1.174 -0.319 RESID 86 (Y): -0.490 -0.048 ----- -0.510 0.256 0.955 RESID 87 (G): 1.438 ----- ----- 1.019 ----- 0.392 RESID 88 (S): 2.832 -0.284 ----- 0.681 -0.517 0.258 RESID 89 (V): 1.533 -0.065 ----- 0.468 -1.089 0.506 RESID 90 (S): -0.770 0.365 ----- -0.152 -0.030 0.081 RESID 91 (G): 3.940 ----- ----- 0.506 ----- 0.516 RESID 92 (N): -0.689 ----- ----- 0.197 1.299 0.444 RESID 93 (T): 1.638 0.089 ----- 1.416 0.581 0.458 RESID 94 (I): 3.490 0.295 ----- 0.106 0.594 -0.555 RESID 95 (L): 0.749 -0.295 ----- 0.015 0.372 0.418 RESID 96 (T): -5.654 0.059 ----- 1.112 1.719 -0.230 RESID 97 (V): 5.028 ----- ----- 0.838 -2.410 1.285 RESID 98 (N): 1.904 -0.042 ----- 0.363 2.146 0.818 RESID 99 (K): -1.219 0.223 ----- -0.657 1.805 0.323 RESID 100 (T): -0.066 0.041 ----- -1.797 0.661 0.266 RESID 101 (D): 1.928 0.125 ----- 0.176 0.209 0.266 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 95 Average Difference: 0.041 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 94 Average Difference: 0.011 +/- 0.391 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: 1.109 ppm Count: 98 Average Difference: -0.123 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 91 Average Difference: -0.330 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 95 Average Difference: -0.253 +/- 0.531 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 121.536 -1.998 RESID 2 (N): HA 4.660 4.660 4.716 -0.056 RESID 2 (N): CA 53.375 53.375 53.509 -0.134 RESID 2 (N): CB 38.819 38.819 39.163 -0.344 RESID 2 (N): H 8.473 8.473 8.251 0.222 RESID 3 (I): N 120.822 120.822 122.407 -1.585 RESID 3 (I): HA 4.134 4.134 4.299 -0.165 RESID 3 (I): CA 61.242 61.242 61.285 -0.043 RESID 3 (I): CB 38.795 38.795 39.843 -1.048 RESID 3 (I): H 8.075 8.075 7.914 0.161 RESID 4 (D): N 124.424 124.424 123.387 1.037 RESID 4 (D): HA 4.621 4.621 4.368 0.253 RESID 4 (D): CA 54.259 54.259 55.221 -0.962 RESID 4 (D): CB 41.158 41.158 40.532 0.626 RESID 4 (D): H 8.438 8.438 8.674 -0.236 RESID 5 (I): N 121.072 121.072 121.925 -0.853 RESID 5 (I): HA 4.223 4.223 4.103 0.120 RESID 5 (I): CA 61.492 61.492 62.296 -0.804 RESID 5 (I): CB 38.607 38.607 38.609 -0.002 RESID 5 (I): H 8.142 8.142 8.213 -0.071 RESID 6 (T): N 118.243 118.243 116.566 1.677 RESID 6 (T): HA 4.278 4.278 4.166 0.112 RESID 6 (T): CA 62.425 62.425 63.200 -0.775 RESID 6 (T): CB 69.891 69.891 68.921 0.970 RESID 6 (T): H 8.367 8.367 7.830 0.537 RESID 7 (V): N 122.730 122.730 119.889 2.841 RESID 7 (V): HA 4.105 4.105 3.789 0.316 RESID 7 (V): CA 62.314 62.314 63.550 -1.236 RESID 7 (V): CB 32.653 32.653 30.227 2.426 RESID 7 (V): H 8.095 8.095 8.246 -0.151 RESID 8 (S): N 119.723 119.723 118.024 1.699 RESID 8 (S): HA 4.390 4.390 4.615 -0.225 RESID 8 (S): CA 58.148 58.148 58.427 -0.279 RESID 8 (S): CB 63.988 63.988 64.880 -0.893 RESID 8 (S): H 8.352 8.352 8.453 -0.101 RESID 9 (A): N 126.516 126.516 125.362 1.154 RESID 9 (A): HA 4.264 4.264 4.662 -0.398 RESID 9 (A): CA 52.201 52.201 51.831 0.370 RESID 9 (A): CB 19.233 19.233 20.171 -0.938 RESID 9 (A): H 8.365 8.365 8.263 0.102 RESID 10 (A): N 123.691 123.691 120.905 2.786 RESID 10 (A): HA 4.212 4.212 4.090 0.122 RESID 10 (A): CA 52.361 52.361 52.867 -0.506 RESID 10 (A): CB 19.534 19.534 18.562 0.972 RESID 10 (A): H 8.342 8.342 8.185 0.157 RESID 11 (T): N 112.866 112.866 110.422 2.444 RESID 11 (T): HA 4.609 4.609 4.009 0.600 RESID 11 (T): CA 60.251 60.251 63.146 -2.895 RESID 11 (T): CB 71.167 71.167 67.942 3.225 RESID 11 (T): H 8.547 8.547 8.022 0.525 RESID 12 (L): N 125.987 125.987 118.927 7.060 RESID 12 (L): HA 3.428 3.428 4.359 -0.931 RESID 12 (L): CA 56.216 56.216 54.559 1.657 RESID 12 (L): CB 41.294 41.294 42.328 -1.034 RESID 12 (L): H 8.832 8.832 7.670 1.162 RESID 13 (S): N 123.347 123.347 120.549 2.798 RESID 13 (S): HA 4.556 4.556 4.624 -0.068 RESID 13 (S): CA 59.802 59.802 58.883 0.918 RESID 13 (S): CB 64.524 64.524 64.923 -0.399 RESID 13 (S): H 9.143 9.143 8.353 0.790 RESID 14 (S): N 112.067 112.067 115.203 -3.136 RESID 14 (S): HA 4.485 4.485 4.798 -0.313 RESID 14 (S): CA 57.767 57.767 57.347 0.420 RESID 14 (S): CB 64.988 64.988 65.398 -0.410 RESID 14 (S): H 7.901 7.901 7.485 0.416 RESID 15 (I): N 120.108 120.108 121.037 -0.929 RESID 15 (I): HA 4.651 4.651 4.616 0.035 RESID 15 (I): CA 60.360 60.360 59.023 1.337 RESID 15 (I): CB 42.627 42.627 41.017 1.610 RESID 15 (I): H 8.611 8.611 8.297 0.314 RESID 16 (S): N 120.978 120.978 120.165 0.813 RESID 16 (S): HA 4.880 4.880 4.861 0.019 RESID 16 (S): CA 56.389 56.389 57.680 -1.291 RESID 16 (S): CB 65.628 65.628 64.721 0.907 RESID 16 (S): H 8.776 8.776 8.854 -0.078 RESID 17 (I): N 125.961 125.961 125.255 0.706 RESID 17 (I): HA 5.439 5.439 4.513 0.926 RESID 17 (I): CA 59.300 59.300 60.224 -0.924 RESID 17 (I): CB 39.536 39.536 40.560 -1.024 RESID 17 (I): H 8.838 8.838 8.619 0.219 RESID 18 (S): N 122.774 122.774 121.459 1.315 RESID 18 (S): CA 55.479 55.479 55.212 0.267 RESID 18 (S): CB 65.090 65.090 64.115 0.975 RESID 18 (S): H 9.101 9.101 8.834 0.267 RESID 19 (P): HA 4.695 4.695 4.448 0.247 RESID 19 (P): CA 61.685 61.685 62.544 -0.859 RESID 19 (P): CB 34.998 34.998 32.369 2.629 RESID 20 (I): N 117.784 117.784 120.474 -2.690 RESID 20 (I): CA 61.535 61.535 60.523 1.012 RESID 20 (I): CB 39.132 39.132 41.414 -2.282 RESID 20 (I): H 8.214 8.214 8.060 0.154 RESID 21 (N): HA 4.763 4.763 5.239 -0.476 RESID 21 (N): CA 53.566 53.566 52.431 1.135 RESID 21 (N): CB 37.531 37.531 38.622 -1.091 RESID 22 (T): N 114.787 114.787 118.796 -4.009 RESID 22 (T): HA 4.572 4.572 4.650 -0.078 RESID 22 (T): CA 61.231 61.231 60.673 0.558 RESID 22 (T): CB 69.883 69.883 71.389 -1.506 RESID 22 (T): H 8.846 8.846 8.076 0.769 RESID 23 (N): N 119.957 119.957 120.223 -0.266 RESID 23 (N): HA 5.789 5.789 5.089 0.700 RESID 23 (N): CA 52.365 52.365 52.763 -0.397 RESID 23 (N): CB 41.327 41.327 40.072 1.256 RESID 23 (N): H 8.282 8.282 8.490 -0.208 RESID 24 (I): N 118.302 118.302 117.824 0.478 RESID 24 (I): HA 4.703 4.703 4.621 0.082 RESID 24 (I): CA 59.608 59.608 59.594 0.014 RESID 24 (I): CB 42.498 42.498 41.926 0.572 RESID 24 (I): H 8.959 8.959 8.959 -0.000 RESID 25 (N): N 122.659 122.659 121.020 1.639 RESID 25 (N): HA 5.523 5.523 4.970 0.553 RESID 25 (N): CA 51.274 51.274 52.106 -0.832 RESID 25 (N): CB 39.186 39.186 40.699 -1.513 RESID 25 (N): H 8.376 8.376 8.664 -0.288 RESID 26 (T): N 108.598 108.598 112.716 -4.118 RESID 26 (T): H 8.169 8.169 8.715 -0.546 RESID 27 (T): HA 4.227 4.227 4.027 0.200 RESID 27 (T): CA 64.696 64.696 63.288 1.408 RESID 27 (T): CB 69.914 69.914 68.775 1.139 RESID 28 (V): N 124.010 124.010 123.490 0.520 RESID 28 (V): CA 62.525 62.525 59.962 2.563 RESID 28 (V): H 7.933 7.933 7.646 0.287 RESID 29 (S): CA 58.052 58.052 56.907 1.145 RESID 29 (S): CB 65.012 65.012 64.879 0.133 RESID 30 (K): N 124.031 124.031 124.539 -0.508 RESID 30 (K): HA 4.499 4.499 4.361 0.138 RESID 30 (K): CA 54.855 54.855 54.221 0.634 RESID 30 (K): CB 37.337 37.337 33.518 3.819 RESID 30 (K): H 9.362 9.362 8.266 1.096 RESID 31 (Q): N 128.579 128.579 123.100 5.479 RESID 31 (Q): HA 3.689 3.689 4.135 -0.446 RESID 31 (Q): CA 56.068 56.068 56.090 -0.022 RESID 31 (Q): CB 29.300 29.300 29.428 -0.128 RESID 31 (Q): H 8.720 8.720 8.520 0.200 RESID 32 (F): N 128.404 128.404 122.117 6.287 RESID 32 (F): HA 4.988 4.988 4.810 0.178 RESID 32 (F): CA 56.319 56.319 56.220 0.099 RESID 32 (F): CB 40.843 40.843 43.067 -2.224 RESID 32 (F): H 7.734 7.734 8.061 -0.327 RESID 33 (F): N 114.574 114.574 120.450 -5.876 RESID 33 (F): HA 5.519 5.519 4.776 0.743 RESID 33 (F): CA 56.219 56.219 57.204 -0.985 RESID 33 (F): CB 42.799 42.799 43.371 -0.572 RESID 33 (F): H 9.350 9.350 8.479 0.871 RESID 34 (A): N 123.237 123.237 128.180 -4.943 RESID 34 (A): HA 5.189 5.189 4.754 0.435 RESID 34 (A): CA 49.865 49.865 51.522 -1.657 RESID 34 (A): CB 21.831 21.831 21.262 0.569 RESID 34 (A): H 8.928 8.928 8.302 0.626 RESID 35 (V): N 122.872 122.872 121.980 0.892 RESID 35 (V): HA 4.657 4.657 4.604 0.053 RESID 35 (V): CA 61.179 61.179 60.696 0.483 RESID 35 (V): CB 34.218 34.218 35.998 -1.780 RESID 35 (V): H 8.943 8.943 8.527 0.416 RESID 36 (G): N 118.442 118.442 112.210 6.232 RESID 36 (G): CA 45.108 45.108 43.648 1.460 RESID 36 (G): H 9.840 9.840 8.958 0.882 RESID 37 (T): N 119.684 119.684 120.284 -0.600 RESID 37 (T): HA 5.021 5.021 5.187 -0.166 RESID 37 (T): CA 62.439 62.439 60.589 1.850 RESID 37 (T): CB 69.781 69.781 70.249 -0.468 RESID 37 (T): H 8.624 8.624 7.983 0.641 RESID 38 (Y): N 126.765 126.765 126.017 0.748 RESID 38 (Y): HA 4.995 4.995 4.891 0.104 RESID 38 (Y): CA 58.011 58.011 57.020 0.992 RESID 38 (Y): CB 40.909 40.909 39.085 1.824 RESID 38 (Y): H 9.401 9.401 8.449 0.952 RESID 39 (S): N 118.044 118.044 118.611 -0.567 RESID 39 (S): HA 4.083 4.083 4.182 -0.099 RESID 39 (S): CA 61.367 61.367 61.273 0.094 RESID 39 (S): CB 62.722 62.722 62.996 -0.274 RESID 39 (S): H 9.725 9.725 8.939 0.786 RESID 40 (D): N 119.583 119.583 118.988 0.595 RESID 40 (D): HA 4.713 4.713 4.602 0.111 RESID 40 (D): CA 52.738 52.738 54.680 -1.942 RESID 40 (D): CB 40.537 40.537 41.397 -0.860 RESID 40 (D): H 7.716 7.716 8.331 -0.615 RESID 41 (G): N 108.650 108.650 109.179 -0.529 RESID 41 (G): CA 45.276 45.276 45.127 0.149 RESID 41 (G): H 8.417 8.417 8.084 0.333 RESID 42 (T): N 113.772 113.772 114.145 -0.373 RESID 42 (T): CA 62.967 62.967 60.730 2.237 RESID 42 (T): CB 71.053 71.053 71.450 -0.397 RESID 42 (T): H 7.892 7.892 7.761 0.131 RESID 43 (K): N 118.360 118.360 118.865 -0.505 RESID 43 (K): CA 54.610 54.610 55.020 -0.410 RESID 43 (K): CB 36.729 36.729 35.986 0.743 RESID 43 (K): H 8.356 8.356 8.294 0.062 RESID 44 (A): N 121.532 121.532 127.426 -5.894 RESID 44 (A): HA 4.639 4.639 4.662 -0.023 RESID 44 (A): CA 51.411 51.411 51.732 -0.321 RESID 44 (A): CB 23.598 23.598 22.262 1.335 RESID 44 (A): H 8.890 8.890 8.739 0.151 RESID 45 (D): N 121.587 121.587 124.324 -2.737 RESID 45 (D): HA 4.805 4.805 4.546 0.259 RESID 45 (D): CA 55.272 55.272 53.861 1.411 RESID 45 (D): CB 40.881 40.881 38.982 1.899 RESID 45 (D): H 8.961 8.961 8.572 0.389 RESID 46 (L): N 128.252 128.252 123.709 4.543 RESID 46 (L): HA 4.838 4.838 4.843 -0.005 RESID 46 (L): CA 53.603 53.603 53.583 0.020 RESID 46 (L): CB 43.920 43.920 45.013 -1.093 RESID 46 (L): H 9.214 9.214 7.789 1.425 RESID 47 (T): N 122.416 122.416 116.250 6.166 RESID 47 (T): HA 4.498 4.498 4.223 0.275 RESID 47 (T): CB 69.413 69.413 69.502 -0.089 RESID 47 (T): H 8.986 8.986 8.438 0.548 RESID 48 (S): N 109.841 109.841 117.672 -7.831 RESID 48 (S): HA 4.477 4.477 4.275 0.202 RESID 48 (S): CA 60.134 60.134 59.833 0.301 RESID 48 (S): CB 63.846 63.846 62.925 0.921 RESID 48 (S): H 8.735 8.735 7.981 0.754 RESID 49 (S): N 116.988 116.988 114.701 2.287 RESID 49 (S): HA 4.694 4.694 4.486 0.208 RESID 49 (S): CA 59.965 59.965 59.688 0.277 RESID 49 (S): CB 64.972 64.972 63.432 1.540 RESID 49 (S): H 8.066 8.066 8.367 -0.301 RESID 50 (V): N 113.701 113.701 116.878 -3.177 RESID 50 (V): HA 4.299 4.299 3.752 0.547 RESID 50 (V): CA 61.079 61.079 62.024 -0.945 RESID 50 (V): CB 32.172 32.172 31.645 0.527 RESID 50 (V): H 7.481 7.481 7.179 0.302 RESID 51 (T): N 116.116 116.116 119.005 -2.889 RESID 51 (T): HA 4.510 4.510 4.704 -0.194 RESID 51 (T): CA 62.575 62.575 62.502 0.073 RESID 51 (T): CB 70.008 70.008 69.480 0.528 RESID 51 (T): H 8.998 8.998 8.490 0.508 RESID 52 (W): N 133.471 133.471 129.009 4.462 RESID 52 (W): HA 5.366 5.366 5.114 0.252 RESID 52 (W): CA 56.750 56.750 56.310 0.440 RESID 52 (W): CB 31.469 31.469 31.649 -0.180 RESID 52 (W): H 9.640 9.640 9.037 0.603 RESID 53 (S): N 116.986 116.986 121.973 -4.987 RESID 53 (S): HA 4.593 4.593 4.858 -0.265 RESID 53 (S): CA 58.025 58.025 57.852 0.173 RESID 53 (S): CB 65.888 65.888 65.190 0.698 RESID 53 (S): H 9.980 9.980 8.548 1.432 RESID 54 (S): N 112.794 112.794 121.730 -8.936 RESID 54 (S): HA 5.508 5.508 5.190 0.318 RESID 54 (S): CA 53.568 53.568 55.518 -1.950 RESID 54 (S): CB 66.245 66.245 64.980 1.265 RESID 54 (S): H 8.566 8.566 8.685 -0.119 RESID 55 (S): N 122.420 122.420 118.417 4.003 RESID 55 (S): HA 4.235 4.235 4.112 0.123 RESID 55 (S): CA 60.526 60.526 60.672 -0.146 RESID 55 (S): CB 62.670 62.670 63.272 -0.602 RESID 55 (S): H 9.679 9.679 8.383 1.296 RESID 56 (N): N 118.092 118.092 119.981 -1.889 RESID 56 (N): HA 4.724 4.724 4.657 0.067 RESID 56 (N): CA 53.583 53.583 53.842 -0.259 RESID 56 (N): CB 37.883 37.883 38.797 -0.914 RESID 56 (N): H 7.992 7.992 8.418 -0.426 RESID 57 (Q): N 126.746 126.746 122.769 3.977 RESID 57 (Q): HA 4.517 4.517 4.066 0.451 RESID 57 (Q): CA 57.680 57.680 58.577 -0.897 RESID 57 (Q): CB 28.794 28.794 28.783 0.011 RESID 57 (Q): H 9.367 9.367 8.679 0.688 RESID 58 (S): N 113.148 113.148 113.813 -0.665 RESID 58 (S): HA 4.302 4.302 4.399 -0.097 RESID 58 (S): CA 60.091 60.091 60.287 -0.196 RESID 58 (S): CB 63.026 63.026 63.425 -0.399 RESID 58 (S): H 8.203 8.203 8.405 -0.202 RESID 59 (Q): N 116.425 116.425 118.584 -2.159 RESID 59 (Q): HA 4.542 4.542 4.421 0.121 RESID 59 (Q): CA 56.180 56.180 57.060 -0.881 RESID 59 (Q): CB 29.623 29.623 28.678 0.945 RESID 59 (Q): H 7.278 7.278 8.274 -0.996 RESID 60 (A): N 119.214 119.214 123.435 -4.221 RESID 60 (A): HA 4.904 4.904 4.501 0.403 RESID 60 (A): CA 52.361 52.361 51.501 0.860 RESID 60 (A): CB 22.074 22.074 17.937 4.137 RESID 60 (A): H 8.139 8.139 7.533 0.606 RESID 61 (K): N 120.692 120.692 121.764 -1.072 RESID 61 (K): HA 4.875 4.875 4.683 0.192 RESID 61 (K): CA 53.804 53.804 55.563 -1.759 RESID 61 (K): CB 36.105 36.105 35.705 0.400 RESID 61 (K): H 8.392 8.392 7.736 0.656 RESID 62 (V): N 118.353 118.353 119.294 -0.941 RESID 62 (V): HA 4.934 4.934 4.972 -0.038 RESID 62 (V): CA 58.065 58.065 59.108 -1.043 RESID 62 (V): CB 34.564 34.564 34.038 0.527 RESID 62 (V): H 8.724 8.724 8.319 0.405 RESID 63 (S): N 119.944 119.944 118.484 1.460 RESID 63 (S): HA 4.346 4.346 4.468 -0.122 RESID 63 (S): CA 57.530 57.530 57.530 -0.000 RESID 63 (S): CB 63.859 63.859 62.819 1.040 RESID 63 (S): H 7.860 7.860 8.763 -0.903 RESID 64 (N): N 124.532 124.532 118.502 6.030 RESID 64 (N): HA 5.246 5.246 4.428 0.818 RESID 64 (N): CA 53.380 53.380 53.358 0.021 RESID 64 (N): CB 41.513 41.513 36.862 4.651 RESID 64 (N): H 9.151 9.151 7.947 1.204 RESID 65 (A): N 126.870 126.870 126.724 0.146 RESID 65 (A): HA 4.309 4.309 4.348 -0.039 RESID 65 (A): CA 52.330 52.330 52.566 -0.236 RESID 65 (A): CB 18.544 18.544 18.989 -0.445 RESID 65 (A): H 8.115 8.115 8.015 0.100 RESID 66 (S): N 116.292 116.292 115.208 1.084 RESID 66 (S): CA 62.570 62.570 61.578 0.992 RESID 66 (S): CB 63.073 63.073 63.644 -0.571 RESID 66 (S): H 8.743 8.743 8.516 0.227 RESID 67 (E): N 117.021 117.021 113.883 3.138 RESID 67 (E): HA 4.216 4.216 4.256 -0.040 RESID 67 (E): CA 58.873 58.873 57.482 1.391 RESID 67 (E): CB 29.559 29.559 30.287 -0.728 RESID 67 (E): H 9.186 9.186 8.311 0.875 RESID 68 (T): N 107.110 107.110 114.489 -7.379 RESID 68 (T): HA 4.796 4.796 4.353 0.443 RESID 68 (T): CA 59.162 59.162 60.854 -1.692 RESID 68 (T): CB 69.331 69.331 67.874 1.458 RESID 68 (T): H 7.369 7.369 8.042 -0.673 RESID 69 (K): N 122.826 122.826 121.861 0.965 RESID 69 (K): HA 3.669 3.669 3.896 -0.227 RESID 69 (K): CA 58.248 58.248 58.737 -0.489 RESID 69 (K): CB 33.057 33.057 32.147 0.910 RESID 69 (K): H 6.924 6.924 8.173 -1.249 RESID 70 (G): N 111.617 111.617 104.325 7.292 RESID 70 (G): CA 44.445 44.445 45.199 -0.754 RESID 70 (G): H 7.947 7.947 7.901 0.046 RESID 71 (L): N 120.786 120.786 116.743 4.043 RESID 71 (L): HA 4.052 4.052 4.269 -0.217 RESID 71 (L): CA 55.592 55.592 55.229 0.363 RESID 71 (L): CB 43.108 43.108 41.491 1.617 RESID 71 (L): H 7.782 7.782 7.164 0.618 RESID 72 (V): N 107.012 107.012 124.329 -17.317 RESID 72 (V): HA 4.631 4.631 5.034 -0.403 RESID 72 (V): CA 61.518 61.518 59.743 1.775 RESID 72 (V): CB 32.751 32.751 35.040 -2.289 RESID 72 (V): H 8.972 8.972 8.379 0.593 RESID 73 (T): N 121.860 121.860 123.098 -1.238 RESID 73 (T): HA 4.764 4.764 4.803 -0.039 RESID 73 (T): CA 61.299 61.299 60.970 0.329 RESID 73 (T): CB 71.624 71.624 71.714 -0.090 RESID 73 (T): H 8.939 8.939 8.744 0.195 RESID 74 (G): N 114.171 114.171 110.249 3.922 RESID 74 (G): CA 46.346 46.346 43.659 2.687 RESID 74 (G): H 9.194 9.194 8.301 0.893 RESID 75 (I): N 126.338 126.338 119.913 6.425 RESID 75 (I): HA 4.117 4.117 4.138 -0.021 RESID 75 (I): CA 61.735 61.735 60.434 1.301 RESID 75 (I): CB 38.859 38.859 37.941 0.918 RESID 75 (I): H 8.910 8.910 8.407 0.503 RESID 76 (A): N 122.268 122.268 119.050 3.218 RESID 76 (A): HA 4.391 4.391 4.656 -0.265 RESID 76 (A): CA 51.898 51.898 50.765 1.133 RESID 76 (A): CB 21.985 21.985 21.085 0.899 RESID 76 (A): H 8.410 8.410 7.421 0.989 RESID 77 (S): N 110.536 110.536 116.115 -5.579 RESID 77 (S): HA 3.998 3.998 4.364 -0.366 RESID 77 (S): CA 58.637 58.637 58.732 -0.095 RESID 77 (S): CB 64.148 64.148 64.651 -0.503 RESID 77 (S): H 8.086 8.086 8.164 -0.078 RESID 78 (G): N 108.428 108.428 106.701 1.727 RESID 78 (G): CA 44.544 44.544 44.484 0.060 RESID 78 (G): H 8.051 8.051 8.425 -0.374 RESID 79 (N): N 116.152 116.152 119.589 -3.437 RESID 79 (N): CA 51.395 51.395 50.988 0.407 RESID 79 (N): CB 39.858 39.858 39.262 0.596 RESID 79 (N): H 8.222 8.222 8.385 -0.163 RESID 80 (P): HA 4.433 4.433 4.447 -0.014 RESID 80 (P): CA 63.499 63.499 62.675 0.824 RESID 80 (P): CB 32.002 32.002 31.460 0.542 RESID 81 (T): N 115.077 115.077 118.991 -3.914 RESID 81 (T): HA 4.838 4.838 4.354 0.484 RESID 81 (T): CA 61.792 61.792 62.664 -0.872 RESID 81 (T): CB 70.635 70.635 69.424 1.211 RESID 81 (T): H 8.754 8.754 8.027 0.727 RESID 82 (I): N 126.538 126.538 127.729 -1.191 RESID 82 (I): CA 57.728 57.728 61.043 -3.315 RESID 82 (I): CB 36.731 36.731 38.329 -1.598 RESID 82 (I): H 8.986 8.986 8.594 0.392 RESID 83 (I): N 126.649 126.649 128.042 -1.393 RESID 83 (I): HA 4.642 4.642 4.529 0.113 RESID 83 (I): CA 60.636 60.636 57.802 2.834 RESID 83 (I): CB 40.952 40.952 38.951 2.001 RESID 83 (I): H 8.973 8.973 8.289 0.684 RESID 84 (A): N 126.429 126.429 129.565 -3.136 RESID 84 (A): HA 4.495 4.495 4.627 -0.132 RESID 84 (A): CA 49.741 49.741 49.696 0.045 RESID 84 (A): CB 21.444 21.444 21.331 0.114 RESID 84 (A): H 8.423 8.423 8.369 0.054 RESID 85 (T): N 116.628 116.628 119.404 -2.776 RESID 85 (T): HA 4.819 4.819 4.684 0.135 RESID 85 (T): CA 61.556 61.556 61.433 0.123 RESID 85 (T): CB 71.694 71.694 70.702 0.992 RESID 85 (T): H 8.147 8.147 8.929 -0.782 RESID 86 (Y): N 127.831 127.831 127.571 0.260 RESID 86 (Y): HA 4.601 4.601 4.719 -0.118 RESID 86 (Y): CA 57.703 57.703 58.238 -0.535 RESID 86 (Y): CB 40.488 40.488 40.693 -0.205 RESID 86 (Y): H 9.123 9.123 8.314 0.809 RESID 87 (G): N 118.193 118.193 114.929 3.264 RESID 87 (G): CA 47.004 47.004 46.581 0.423 RESID 87 (G): H 8.760 8.760 8.384 0.376 RESID 88 (S): N 121.951 121.951 119.575 2.376 RESID 88 (S): HA 4.339 4.339 4.605 -0.266 RESID 88 (S): CA 58.673 58.673 58.212 0.462 RESID 88 (S): CB 63.569 63.569 64.292 -0.723 RESID 88 (S): H 8.768 8.768 8.443 0.325 RESID 89 (V): N 124.193 124.193 121.731 2.462 RESID 89 (V): HA 4.235 4.235 4.293 -0.058 RESID 89 (V): CA 61.891 61.891 61.755 0.136 RESID 89 (V): CB 33.106 33.106 34.583 -1.477 RESID 89 (V): H 7.860 7.860 7.478 0.382 RESID 90 (S): N 118.986 118.986 119.698 -0.712 RESID 90 (S): HA 5.503 5.503 5.182 0.321 RESID 90 (S): CA 56.541 56.541 56.604 -0.063 RESID 90 (S): CB 66.805 66.805 67.007 -0.202 RESID 90 (S): H 8.523 8.523 8.385 0.138 RESID 91 (G): N 111.324 111.324 106.901 4.423 RESID 91 (G): CA 44.248 44.248 43.642 0.606 RESID 91 (G): H 8.961 8.961 8.372 0.589 RESID 92 (N): N 114.845 114.845 117.867 -3.022 RESID 92 (N): CA 52.858 52.858 52.161 0.697 RESID 92 (N): CB 43.278 43.278 41.840 1.438 RESID 92 (N): H 8.730 8.730 8.166 0.564 RESID 93 (T): N 114.421 114.421 116.231 -1.810 RESID 93 (T): HA 4.659 4.659 4.608 0.051 RESID 93 (T): CA 61.877 61.877 61.496 0.381 RESID 93 (T): CB 70.809 70.809 71.239 -0.430 RESID 93 (T): H 8.917 8.917 8.590 0.327 RESID 94 (I): N 125.766 125.766 123.251 2.515 RESID 94 (I): HA 4.539 4.539 4.579 -0.040 RESID 94 (I): CA 61.434 61.434 60.110 1.324 RESID 94 (I): CB 39.229 39.229 39.479 -0.250 RESID 94 (I): H 8.012 8.012 8.308 -0.296 RESID 95 (L): N 129.200 129.200 125.745 3.455 RESID 95 (L): HA 4.679 4.679 5.340 -0.661 RESID 95 (L): CA 53.767 53.767 52.857 0.910 RESID 95 (L): CB 45.660 45.660 45.077 0.583 RESID 95 (L): H 8.780 8.780 8.691 0.089 RESID 96 (T): N 117.640 117.640 119.437 -1.797 RESID 96 (T): HA 4.729 4.729 4.595 0.134 RESID 96 (T): CA 62.806 62.806 61.779 1.027 RESID 96 (T): CB 70.447 70.447 68.918 1.528 RESID 96 (T): H 7.889 7.889 8.213 -0.324 RESID 97 (V): N 127.422 127.422 124.208 3.214 RESID 97 (V): CA 60.599 60.599 58.945 1.654 RESID 97 (V): CB 31.387 31.387 33.130 -1.743 RESID 97 (V): H 9.125 9.125 7.815 1.310 RESID 98 (N): N 126.554 126.554 124.146 2.408 RESID 98 (N): HA 4.820 4.820 4.793 0.027 RESID 98 (N): CA 52.751 52.751 52.721 0.030 RESID 98 (N): CB 40.805 40.805 39.107 1.698 RESID 98 (N): H 8.990 8.990 8.130 0.860 RESID 99 (K): N 122.429 122.429 122.248 0.181 RESID 99 (K): HA 4.411 4.411 4.250 0.161 RESID 99 (K): CA 56.554 56.554 57.210 -0.656 RESID 99 (K): CB 33.122 33.122 31.229 1.893 RESID 99 (K): H 8.543 8.543 7.995 0.548 RESID 100 (T): N 119.080 119.080 116.431 2.649 RESID 100 (T): HA 4.308 4.308 4.386 -0.078 RESID 100 (T): CA 62.162 62.162 63.211 -1.048 RESID 100 (T): CB 69.881 69.881 69.463 0.418 RESID 100 (T): H 8.407 8.407 8.133 0.274 RESID 101 (D): N 123.942 123.942 122.770 1.172 RESID 101 (D): HA 4.655 4.655 4.829 -0.174 RESID 101 (D): CA 54.559 54.559 54.019 0.540 RESID 101 (D): CB 41.111 41.111 41.381 -0.270 RESID 101 (D): H 8.561 8.561 8.114 0.447 N HA C CA CB H RESID 3 (I): -1.585 -0.165 ----- -0.043 -1.048 0.161 RESID 4 (D): 1.037 0.253 ----- -0.962 0.626 -0.236 RESID 5 (I): -0.853 0.120 ----- -0.804 -0.002 -0.071 RESID 6 (T): 1.677 0.112 ----- -0.775 0.970 0.537 RESID 7 (V): 2.841 0.316 ----- -1.236 2.426 -0.151 RESID 8 (S): 1.699 -0.225 ----- -0.279 -0.893 -0.101 RESID 9 (A): 1.154 -0.398 ----- 0.370 -0.938 0.102 RESID 10 (A): 2.786 0.122 ----- -0.506 0.972 0.157 RESID 11 (T): 2.444 0.600 ----- -2.895 3.225 0.525 RESID 12 (L): 7.060 -0.931 ----- 1.657 -1.034 1.162 RESID 13 (S): 2.798 -0.068 ----- 0.918 -0.399 0.790 RESID 14 (S): -3.136 -0.313 ----- 0.420 -0.410 0.416 RESID 15 (I): -0.929 0.035 ----- 1.337 1.610 0.314 RESID 16 (S): 0.813 0.019 ----- -1.291 0.907 -0.078 RESID 17 (I): 0.706 0.926 ----- -0.924 -1.024 0.219 RESID 18 (S): 1.315 ----- ----- 0.267 0.975 0.267 RESID 19 (P): ----- 0.247 ----- -0.859 2.629 ----- RESID 20 (I): -2.690 ----- ----- 1.012 -2.282 0.154 RESID 21 (N): ----- -0.476 ----- 1.135 -1.091 ----- RESID 22 (T): -4.009 -0.078 ----- 0.558 -1.506 0.769 RESID 23 (N): -0.266 0.700 ----- -0.397 1.256 -0.208 RESID 24 (I): 0.478 0.082 ----- 0.014 0.572 -0.000 RESID 25 (N): 1.639 0.553 ----- -0.832 -1.513 -0.288 RESID 26 (T): -4.118 ----- ----- ----- ----- -0.546 RESID 27 (T): ----- 0.200 ----- 1.408 1.139 ----- RESID 28 (V): 0.520 ----- ----- 2.563 ----- 0.287 RESID 29 (S): ----- ----- ----- 1.145 0.133 ----- RESID 30 (K): -0.508 0.138 ----- 0.634 3.819 1.096 RESID 31 (Q): 5.479 -0.446 ----- -0.022 -0.128 0.200 RESID 32 (F): 6.287 0.178 ----- 0.099 -2.224 -0.327 RESID 33 (F): -5.876 0.743 ----- -0.985 -0.572 0.871 RESID 34 (A): -4.943 0.435 ----- -1.657 0.569 0.626 RESID 35 (V): 0.892 0.053 ----- 0.483 -1.780 0.416 RESID 36 (G): 6.232 ----- ----- 1.460 ----- 0.882 RESID 37 (T): -0.600 -0.166 ----- 1.850 -0.468 0.641 RESID 38 (Y): 0.748 0.104 ----- 0.992 1.824 0.952 RESID 39 (S): -0.567 -0.099 ----- 0.094 -0.274 0.786 RESID 40 (D): 0.595 0.111 ----- -1.942 -0.860 -0.615 RESID 41 (G): -0.529 ----- ----- 0.149 ----- 0.333 RESID 42 (T): -0.373 ----- ----- 2.237 -0.397 0.131 RESID 43 (K): -0.505 ----- ----- -0.410 0.743 0.062 RESID 44 (A): -5.894 -0.023 ----- -0.321 1.335 0.151 RESID 45 (D): -2.737 0.259 ----- 1.411 1.899 0.389 RESID 46 (L): 4.543 -0.005 ----- 0.020 -1.093 1.425 RESID 47 (T): 6.166 0.275 ----- ----- -0.089 0.548 RESID 48 (S): -7.831 0.202 ----- 0.301 0.921 0.754 RESID 49 (S): 2.287 0.208 ----- 0.277 1.540 -0.301 RESID 50 (V): -3.177 0.547 ----- -0.945 0.527 0.302 RESID 51 (T): -2.889 -0.194 ----- 0.073 0.528 0.508 RESID 52 (W): 4.462 0.252 ----- 0.440 -0.180 0.603 RESID 53 (S): -4.987 -0.265 ----- 0.173 0.698 1.432 RESID 54 (S): -8.936 0.318 ----- -1.950 1.265 -0.119 RESID 55 (S): 4.003 0.123 ----- -0.146 -0.602 1.296 RESID 56 (N): -1.889 0.067 ----- -0.259 -0.914 -0.426 RESID 57 (Q): 3.977 0.451 ----- -0.897 0.011 0.688 RESID 58 (S): -0.665 -0.097 ----- -0.196 -0.399 -0.202 RESID 59 (Q): -2.159 0.121 ----- -0.881 0.945 -0.996 RESID 60 (A): -4.221 0.403 ----- 0.860 4.137 0.606 RESID 61 (K): -1.072 0.192 ----- -1.759 0.400 0.656 RESID 62 (V): -0.941 -0.038 ----- -1.043 0.527 0.405 RESID 63 (S): 1.460 -0.122 ----- -0.000 1.040 -0.903 RESID 64 (N): 6.030 0.818 ----- 0.021 4.651 1.204 RESID 65 (A): 0.146 -0.039 ----- -0.236 -0.445 0.100 RESID 66 (S): 1.084 ----- ----- 0.992 -0.571 0.227 RESID 67 (E): 3.138 -0.040 ----- 1.391 -0.728 0.875 RESID 68 (T): -7.379 0.443 ----- -1.692 1.458 -0.673 RESID 69 (K): 0.965 -0.227 ----- -0.489 0.910 -1.249 RESID 70 (G): 7.292 ----- ----- -0.754 ----- 0.046 RESID 71 (L): 4.043 -0.217 ----- 0.363 1.617 0.618 RESID 72 (V): -17.317 -0.403 ----- 1.775 -2.289 0.593 RESID 73 (T): -1.238 -0.039 ----- 0.329 -0.090 0.195 RESID 74 (G): 3.922 ----- ----- 2.687 ----- 0.893 RESID 75 (I): 6.425 -0.021 ----- 1.301 0.918 0.503 RESID 76 (A): 3.218 -0.265 ----- 1.133 0.899 0.989 RESID 77 (S): -5.579 -0.366 ----- -0.095 -0.503 -0.078 RESID 78 (G): 1.727 ----- ----- 0.060 ----- -0.374 RESID 79 (N): -3.437 ----- ----- 0.407 0.596 -0.163 RESID 80 (P): ----- -0.014 ----- 0.824 0.542 ----- RESID 81 (T): -3.914 0.484 ----- -0.872 1.211 0.727 RESID 82 (I): -1.191 ----- ----- -3.315 -1.598 0.392 RESID 83 (I): -1.393 0.113 ----- 2.834 2.001 0.684 RESID 84 (A): -3.136 -0.132 ----- 0.045 0.114 0.054 RESID 85 (T): -2.776 0.135 ----- 0.123 0.992 -0.782 RESID 86 (Y): 0.260 -0.118 ----- -0.535 -0.205 0.809 RESID 87 (G): 3.264 ----- ----- 0.423 ----- 0.376 RESID 88 (S): 2.376 -0.266 ----- 0.462 -0.723 0.325 RESID 89 (V): 2.462 -0.058 ----- 0.136 -1.477 0.382 RESID 90 (S): -0.712 0.321 ----- -0.063 -0.202 0.138 RESID 91 (G): 4.423 ----- ----- 0.606 ----- 0.589 RESID 92 (N): -3.022 ----- ----- 0.697 1.438 0.564 RESID 93 (T): -1.810 0.051 ----- 0.381 -0.430 0.327 RESID 94 (I): 2.515 -0.040 ----- 1.324 -0.250 -0.296 RESID 95 (L): 3.455 -0.661 ----- 0.910 0.583 0.089 RESID 96 (T): -1.797 0.134 ----- 1.027 1.528 -0.324 RESID 97 (V): 3.214 ----- ----- 1.654 -1.743 1.310 RESID 98 (N): 2.408 0.027 ----- 0.030 1.698 0.860 RESID 99 (K): 0.181 0.161 ----- -0.656 1.893 0.548 RESID 100 (T): 2.649 -0.078 ----- -1.048 0.418 0.274 RESID 101 (D): 1.172 -0.174 ----- 0.540 -0.270 0.447 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 95 Average Difference: -0.072 +/- 3.885 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 94 Average Difference: -0.032 +/- 0.392 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: 1.103 ppm Count: 98 Average Difference: -0.120 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 91 Average Difference: -0.326 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 95 Average Difference: -0.300 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.207 1.331 RESID 2 (N): HA 4.660 4.660 4.464 0.196 RESID 2 (N): CA 53.375 53.375 53.752 -0.377 RESID 2 (N): CB 38.819 38.819 38.011 0.808 RESID 2 (N): H 8.473 8.473 8.549 -0.076 RESID 3 (I): N 120.822 120.822 112.778 8.044 RESID 3 (I): HA 4.134 4.134 4.509 -0.375 RESID 3 (I): CA 61.242 61.242 60.635 0.607 RESID 3 (I): CB 38.795 38.795 38.252 0.543 RESID 3 (I): H 8.075 8.075 7.817 0.258 RESID 4 (D): N 124.424 124.424 124.043 0.381 RESID 4 (D): HA 4.621 4.621 4.522 0.099 RESID 4 (D): CA 54.259 54.259 55.755 -1.496 RESID 4 (D): CB 41.158 41.158 40.909 0.249 RESID 4 (D): H 8.438 8.438 8.335 0.103 RESID 5 (I): N 121.072 121.072 119.791 1.281 RESID 5 (I): HA 4.223 4.223 3.899 0.324 RESID 5 (I): CA 61.492 61.492 61.185 0.307 RESID 5 (I): CB 38.607 38.607 36.625 1.982 RESID 5 (I): H 8.142 8.142 8.026 0.116 RESID 6 (T): N 118.243 118.243 117.259 0.984 RESID 6 (T): HA 4.278 4.278 4.647 -0.369 RESID 6 (T): CA 62.425 62.425 61.629 0.796 RESID 6 (T): CB 69.891 69.891 69.801 0.090 RESID 6 (T): H 8.367 8.367 8.017 0.350 RESID 7 (V): N 122.730 122.730 119.599 3.131 RESID 7 (V): HA 4.105 4.105 4.573 -0.468 RESID 7 (V): CA 62.314 62.314 60.692 1.622 RESID 7 (V): CB 32.653 32.653 33.114 -0.461 RESID 7 (V): H 8.095 8.095 8.426 -0.331 RESID 8 (S): N 119.723 119.723 116.060 3.663 RESID 8 (S): HA 4.390 4.390 4.502 -0.112 RESID 8 (S): CA 58.148 58.148 57.691 0.457 RESID 8 (S): CB 63.988 63.988 64.417 -0.429 RESID 8 (S): H 8.352 8.352 7.963 0.389 RESID 9 (A): N 126.516 126.516 127.454 -0.938 RESID 9 (A): HA 4.264 4.264 4.523 -0.259 RESID 9 (A): CA 52.201 52.201 52.642 -0.440 RESID 9 (A): CB 19.233 19.233 18.395 0.838 RESID 9 (A): H 8.365 8.365 8.630 -0.265 RESID 10 (A): N 123.691 123.691 127.650 -3.959 RESID 10 (A): HA 4.212 4.212 4.557 -0.345 RESID 10 (A): CA 52.361 52.361 52.069 0.292 RESID 10 (A): CB 19.534 19.534 20.363 -0.829 RESID 10 (A): H 8.342 8.342 8.281 0.061 RESID 11 (T): N 112.866 112.866 117.064 -4.198 RESID 11 (T): HA 4.609 4.609 4.551 0.058 RESID 11 (T): CA 60.251 60.251 61.776 -1.525 RESID 11 (T): CB 71.167 71.167 67.945 3.222 RESID 11 (T): H 8.547 8.547 8.483 0.064 RESID 12 (L): N 125.987 125.987 125.676 0.311 RESID 12 (L): HA 3.428 3.428 4.043 -0.615 RESID 12 (L): CA 56.216 56.216 55.892 0.324 RESID 12 (L): CB 41.294 41.294 41.435 -0.141 RESID 12 (L): H 8.832 8.832 8.509 0.323 RESID 13 (S): N 123.347 123.347 120.400 2.947 RESID 13 (S): HA 4.556 4.556 4.552 0.004 RESID 13 (S): CA 59.802 59.802 58.851 0.951 RESID 13 (S): CB 64.524 64.524 64.885 -0.360 RESID 13 (S): H 9.143 9.143 8.665 0.478 RESID 14 (S): N 112.067 112.067 116.772 -4.705 RESID 14 (S): HA 4.485 4.485 4.810 -0.325 RESID 14 (S): CA 57.767 57.767 57.580 0.187 RESID 14 (S): CB 64.988 64.988 65.602 -0.614 RESID 14 (S): H 7.901 7.901 7.642 0.259 RESID 15 (I): N 120.108 120.108 121.592 -1.484 RESID 15 (I): HA 4.651 4.651 4.397 0.254 RESID 15 (I): CA 60.360 60.360 59.939 0.421 RESID 15 (I): CB 42.627 42.627 41.645 0.982 RESID 15 (I): H 8.611 8.611 8.442 0.169 RESID 16 (S): N 120.978 120.978 119.735 1.243 RESID 16 (S): HA 4.880 4.880 4.886 -0.006 RESID 16 (S): CA 56.389 56.389 57.072 -0.683 RESID 16 (S): CB 65.628 65.628 65.339 0.289 RESID 16 (S): H 8.776 8.776 8.725 0.051 RESID 17 (I): N 125.961 125.961 124.793 1.168 RESID 17 (I): HA 5.439 5.439 4.517 0.922 RESID 17 (I): CA 59.300 59.300 60.077 -0.777 RESID 17 (I): CB 39.536 39.536 41.460 -1.924 RESID 17 (I): H 8.838 8.838 8.719 0.119 RESID 18 (S): N 122.774 122.774 123.885 -1.111 RESID 18 (S): CA 55.479 55.479 56.627 -1.148 RESID 18 (S): CB 65.090 65.090 63.963 1.127 RESID 18 (S): H 9.101 9.101 8.858 0.243 RESID 19 (P): HA 4.695 4.695 4.735 -0.040 RESID 19 (P): CA 61.685 61.685 62.720 -1.035 RESID 19 (P): CB 34.998 34.998 32.489 2.509 RESID 20 (I): N 117.784 117.784 120.526 -2.742 RESID 20 (I): CA 61.535 61.535 60.716 0.819 RESID 20 (I): CB 39.132 39.132 40.943 -1.811 RESID 20 (I): H 8.214 8.214 8.220 -0.006 RESID 21 (N): HA 4.763 4.763 4.953 -0.190 RESID 21 (N): CA 53.566 53.566 53.041 0.525 RESID 21 (N): CB 37.531 37.531 39.070 -1.539 RESID 22 (T): N 114.787 114.787 118.963 -4.176 RESID 22 (T): HA 4.572 4.572 4.585 -0.013 RESID 22 (T): CA 61.231 61.231 60.761 0.470 RESID 22 (T): CB 69.883 69.883 71.344 -1.461 RESID 22 (T): H 8.846 8.846 8.157 0.689 RESID 23 (N): N 119.957 119.957 121.231 -1.274 RESID 23 (N): HA 5.789 5.789 4.920 0.869 RESID 23 (N): CA 52.365 52.365 52.658 -0.293 RESID 23 (N): CB 41.327 41.327 40.075 1.252 RESID 23 (N): H 8.282 8.282 8.648 -0.366 RESID 24 (I): N 118.302 118.302 118.747 -0.445 RESID 24 (I): HA 4.703 4.703 4.692 0.011 RESID 24 (I): CA 59.608 59.608 59.387 0.221 RESID 24 (I): CB 42.498 42.498 42.126 0.372 RESID 24 (I): H 8.959 8.959 8.871 0.088 RESID 25 (N): N 122.659 122.659 120.443 2.216 RESID 25 (N): HA 5.523 5.523 4.983 0.540 RESID 25 (N): CA 51.274 51.274 53.081 -1.808 RESID 25 (N): CB 39.186 39.186 41.095 -1.909 RESID 25 (N): H 8.376 8.376 8.502 -0.126 RESID 26 (T): N 108.598 108.598 114.416 -5.818 RESID 26 (T): H 8.169 8.169 9.020 -0.851 RESID 27 (T): HA 4.227 4.227 4.451 -0.224 RESID 27 (T): CA 64.696 64.696 62.275 2.421 RESID 27 (T): CB 69.914 69.914 69.303 0.611 RESID 28 (V): N 124.010 124.010 123.890 0.120 RESID 28 (V): CA 62.525 62.525 60.137 2.388 RESID 28 (V): H 7.933 7.933 7.963 -0.030 RESID 29 (S): CA 58.052 58.052 57.036 1.016 RESID 29 (S): CB 65.012 65.012 64.715 0.297 RESID 30 (K): N 124.031 124.031 124.064 -0.033 RESID 30 (K): HA 4.499 4.499 4.497 0.002 RESID 30 (K): CA 54.855 54.855 54.513 0.342 RESID 30 (K): CB 37.337 37.337 33.404 3.933 RESID 30 (K): H 9.362 9.362 8.384 0.978 RESID 31 (Q): N 128.579 128.579 124.717 3.862 RESID 31 (Q): HA 3.689 3.689 4.406 -0.717 RESID 31 (Q): CA 56.068 56.068 55.665 0.403 RESID 31 (Q): CB 29.300 29.300 30.004 -0.704 RESID 31 (Q): H 8.720 8.720 8.737 -0.017 RESID 32 (F): N 128.404 128.404 120.928 7.476 RESID 32 (F): HA 4.988 4.988 4.641 0.347 RESID 32 (F): CA 56.319 56.319 55.830 0.489 RESID 32 (F): CB 40.843 40.843 40.753 0.090 RESID 32 (F): H 7.734 7.734 8.208 -0.474 RESID 33 (F): N 114.574 114.574 119.773 -5.199 RESID 33 (F): HA 5.519 5.519 4.573 0.946 RESID 33 (F): CA 56.219 56.219 56.740 -0.521 RESID 33 (F): CB 42.799 42.799 43.108 -0.308 RESID 33 (F): H 9.350 9.350 8.115 1.235 RESID 34 (A): N 123.237 123.237 126.171 -2.934 RESID 34 (A): HA 5.189 5.189 4.738 0.451 RESID 34 (A): CA 49.865 49.865 51.181 -1.316 RESID 34 (A): CB 21.831 21.831 21.841 -0.010 RESID 34 (A): H 8.928 8.928 8.442 0.486 RESID 35 (V): N 122.872 122.872 118.921 3.951 RESID 35 (V): HA 4.657 4.657 4.635 0.022 RESID 35 (V): CA 61.179 61.179 58.953 2.226 RESID 35 (V): CB 34.218 34.218 34.603 -0.385 RESID 35 (V): H 8.943 8.943 8.545 0.398 RESID 36 (G): N 118.442 118.442 111.476 6.966 RESID 36 (G): CA 45.108 45.108 43.938 1.170 RESID 36 (G): H 9.840 9.840 8.916 0.924 RESID 37 (T): N 119.684 119.684 121.761 -2.077 RESID 37 (T): HA 5.021 5.021 5.314 -0.293 RESID 37 (T): CA 62.439 62.439 61.688 0.751 RESID 37 (T): CB 69.781 69.781 70.512 -0.731 RESID 37 (T): H 8.624 8.624 8.114 0.510 RESID 38 (Y): N 126.765 126.765 126.540 0.225 RESID 38 (Y): HA 4.995 4.995 4.442 0.553 RESID 38 (Y): CA 58.011 58.011 59.442 -1.431 RESID 38 (Y): CB 40.909 40.909 39.046 1.863 RESID 38 (Y): H 9.401 9.401 8.476 0.925 RESID 39 (S): N 118.044 118.044 118.196 -0.152 RESID 39 (S): HA 4.083 4.083 4.255 -0.172 RESID 39 (S): CA 61.367 61.367 60.341 1.026 RESID 39 (S): CB 62.722 62.722 63.432 -0.710 RESID 39 (S): H 9.725 9.725 8.569 1.156 RESID 40 (D): N 119.583 119.583 119.063 0.520 RESID 40 (D): HA 4.713 4.713 4.628 0.085 RESID 40 (D): CA 52.738 52.738 54.249 -1.511 RESID 40 (D): CB 40.537 40.537 41.104 -0.567 RESID 40 (D): H 7.716 7.716 8.071 -0.355 RESID 41 (G): N 108.650 108.650 107.665 0.985 RESID 41 (G): CA 45.276 45.276 45.039 0.237 RESID 41 (G): H 8.417 8.417 7.976 0.441 RESID 42 (T): N 113.772 113.772 113.404 0.368 RESID 42 (T): CA 62.967 62.967 60.668 2.299 RESID 42 (T): CB 71.053 71.053 71.219 -0.166 RESID 42 (T): H 7.892 7.892 7.764 0.128 RESID 43 (K): N 118.360 118.360 119.502 -1.142 RESID 43 (K): CA 54.610 54.610 55.423 -0.813 RESID 43 (K): CB 36.729 36.729 34.707 2.022 RESID 43 (K): H 8.356 8.356 8.468 -0.112 RESID 44 (A): N 121.532 121.532 126.612 -5.080 RESID 44 (A): HA 4.639 4.639 4.556 0.083 RESID 44 (A): CA 51.411 51.411 51.800 -0.389 RESID 44 (A): CB 23.598 23.598 21.571 2.027 RESID 44 (A): H 8.890 8.890 8.977 -0.087 RESID 45 (D): N 121.587 121.587 124.949 -3.362 RESID 45 (D): HA 4.805 4.805 4.795 0.010 RESID 45 (D): CA 55.272 55.272 54.148 1.124 RESID 45 (D): CB 40.881 40.881 40.381 0.500 RESID 45 (D): H 8.961 8.961 8.499 0.462 RESID 46 (L): N 128.252 128.252 124.088 4.164 RESID 46 (L): HA 4.838 4.838 4.576 0.262 RESID 46 (L): CA 53.603 53.603 53.729 -0.126 RESID 46 (L): CB 43.920 43.920 44.026 -0.106 RESID 46 (L): H 9.214 9.214 8.058 1.156 RESID 47 (T): N 122.416 122.416 113.728 8.688 RESID 47 (T): HA 4.498 4.498 4.563 -0.065 RESID 47 (T): CB 69.413 69.413 70.099 -0.686 RESID 47 (T): H 8.986 8.986 8.542 0.444 RESID 48 (S): N 109.841 109.841 116.841 -7.000 RESID 48 (S): HA 4.477 4.477 4.541 -0.064 RESID 48 (S): CA 60.134 60.134 59.872 0.262 RESID 48 (S): CB 63.846 63.846 63.815 0.031 RESID 48 (S): H 8.735 8.735 7.783 0.952 RESID 49 (S): N 116.988 116.988 115.568 1.420 RESID 49 (S): HA 4.694 4.694 4.449 0.245 RESID 49 (S): CA 59.965 59.965 59.565 0.400 RESID 49 (S): CB 64.972 64.972 63.363 1.609 RESID 49 (S): H 8.066 8.066 8.492 -0.426 RESID 50 (V): N 113.701 113.701 115.200 -1.499 RESID 50 (V): HA 4.299 4.299 4.588 -0.289 RESID 50 (V): CA 61.079 61.079 59.608 1.471 RESID 50 (V): CB 32.172 32.172 33.091 -0.919 RESID 50 (V): H 7.481 7.481 7.076 0.405 RESID 51 (T): N 116.116 116.116 120.514 -4.398 RESID 51 (T): HA 4.510 4.510 4.747 -0.237 RESID 51 (T): CA 62.575 62.575 62.205 0.370 RESID 51 (T): CB 70.008 70.008 70.198 -0.190 RESID 51 (T): H 8.998 8.998 8.656 0.342 RESID 52 (W): N 133.471 133.471 127.202 6.269 RESID 52 (W): HA 5.366 5.366 5.002 0.364 RESID 52 (W): CA 56.750 56.750 56.825 -0.075 RESID 52 (W): CB 31.469 31.469 31.361 0.108 RESID 52 (W): H 9.640 9.640 8.824 0.816 RESID 53 (S): N 116.986 116.986 120.515 -3.529 RESID 53 (S): HA 4.593 4.593 4.884 -0.291 RESID 53 (S): CA 58.025 58.025 57.630 0.395 RESID 53 (S): CB 65.888 65.888 65.517 0.371 RESID 53 (S): H 9.980 9.980 8.810 1.170 RESID 54 (S): N 112.794 112.794 121.719 -8.925 RESID 54 (S): HA 5.508 5.508 4.752 0.756 RESID 54 (S): CA 53.568 53.568 56.148 -2.580 RESID 54 (S): CB 66.245 66.245 64.443 1.802 RESID 54 (S): H 8.566 8.566 8.835 -0.269 RESID 55 (S): N 122.420 122.420 118.971 3.449 RESID 55 (S): HA 4.235 4.235 4.165 0.070 RESID 55 (S): CA 60.526 60.526 60.914 -0.388 RESID 55 (S): CB 62.670 62.670 63.332 -0.662 RESID 55 (S): H 9.679 9.679 8.309 1.370 RESID 56 (N): N 118.092 118.092 119.744 -1.652 RESID 56 (N): HA 4.724 4.724 4.728 -0.004 RESID 56 (N): CA 53.583 53.583 53.161 0.422 RESID 56 (N): CB 37.883 37.883 38.786 -0.903 RESID 56 (N): H 7.992 7.992 8.492 -0.500 RESID 57 (Q): N 126.746 126.746 122.476 4.270 RESID 57 (Q): HA 4.517 4.517 4.091 0.426 RESID 57 (Q): CA 57.680 57.680 58.514 -0.834 RESID 57 (Q): CB 28.794 28.794 28.737 0.057 RESID 57 (Q): H 9.367 9.367 8.747 0.620 RESID 58 (S): N 113.148 113.148 113.348 -0.200 RESID 58 (S): HA 4.302 4.302 4.323 -0.021 RESID 58 (S): CA 60.091 60.091 60.833 -0.742 RESID 58 (S): CB 63.026 63.026 63.301 -0.275 RESID 58 (S): H 8.203 8.203 8.127 0.076 RESID 59 (Q): N 116.425 116.425 118.151 -1.726 RESID 59 (Q): HA 4.542 4.542 4.407 0.135 RESID 59 (Q): CA 56.180 56.180 56.601 -0.421 RESID 59 (Q): CB 29.623 29.623 29.030 0.593 RESID 59 (Q): H 7.278 7.278 8.202 -0.924 RESID 60 (A): N 119.214 119.214 123.912 -4.698 RESID 60 (A): HA 4.904 4.904 4.390 0.514 RESID 60 (A): CA 52.361 52.361 51.693 0.668 RESID 60 (A): CB 22.074 22.074 17.821 4.253 RESID 60 (A): H 8.139 8.139 7.488 0.651 RESID 61 (K): N 120.692 120.692 121.650 -0.958 RESID 61 (K): HA 4.875 4.875 4.726 0.149 RESID 61 (K): CA 53.804 53.804 54.805 -1.001 RESID 61 (K): CB 36.105 36.105 34.909 1.196 RESID 61 (K): H 8.392 8.392 7.944 0.448 RESID 62 (V): N 118.353 118.353 117.011 1.342 RESID 62 (V): HA 4.934 4.934 4.953 -0.019 RESID 62 (V): CA 58.065 58.065 59.684 -1.619 RESID 62 (V): CB 34.564 34.564 35.359 -0.795 RESID 62 (V): H 8.724 8.724 8.249 0.475 RESID 63 (S): N 119.944 119.944 116.720 3.224 RESID 63 (S): HA 4.346 4.346 4.542 -0.196 RESID 63 (S): CA 57.530 57.530 57.115 0.415 RESID 63 (S): CB 63.859 63.859 63.075 0.784 RESID 63 (S): H 7.860 7.860 8.619 -0.759 RESID 64 (N): N 124.532 124.532 118.493 6.039 RESID 64 (N): HA 5.246 5.246 4.505 0.741 RESID 64 (N): CA 53.380 53.380 52.704 0.676 RESID 64 (N): CB 41.513 41.513 36.241 5.272 RESID 64 (N): H 9.151 9.151 8.067 1.084 RESID 65 (A): N 126.870 126.870 126.627 0.243 RESID 65 (A): HA 4.309 4.309 4.332 -0.023 RESID 65 (A): CA 52.330 52.330 52.972 -0.642 RESID 65 (A): CB 18.544 18.544 19.272 -0.728 RESID 65 (A): H 8.115 8.115 8.149 -0.034 RESID 66 (S): N 116.292 116.292 115.407 0.885 RESID 66 (S): CA 62.570 62.570 61.525 1.045 RESID 66 (S): CB 63.073 63.073 63.597 -0.524 RESID 66 (S): H 8.743 8.743 8.045 0.698 RESID 67 (E): N 117.021 117.021 114.048 2.973 RESID 67 (E): HA 4.216 4.216 4.352 -0.136 RESID 67 (E): CA 58.873 58.873 57.930 0.943 RESID 67 (E): CB 29.559 29.559 30.606 -1.047 RESID 67 (E): H 9.186 9.186 8.497 0.689 RESID 68 (T): N 107.110 107.110 109.996 -2.886 RESID 68 (T): HA 4.796 4.796 4.684 0.112 RESID 68 (T): CA 59.162 59.162 61.607 -2.445 RESID 68 (T): CB 69.331 69.331 68.843 0.488 RESID 68 (T): H 7.369 7.369 8.063 -0.694 RESID 69 (K): N 122.826 122.826 121.873 0.953 RESID 69 (K): HA 3.669 3.669 3.915 -0.246 RESID 69 (K): CA 58.248 58.248 58.036 0.212 RESID 69 (K): CB 33.057 33.057 32.606 0.451 RESID 69 (K): H 6.924 6.924 7.851 -0.927 RESID 70 (G): N 111.617 111.617 104.886 6.731 RESID 70 (G): CA 44.445 44.445 45.111 -0.666 RESID 70 (G): H 7.947 7.947 7.841 0.106 RESID 71 (L): N 120.786 120.786 116.156 4.630 RESID 71 (L): HA 4.052 4.052 4.366 -0.314 RESID 71 (L): CA 55.592 55.592 55.444 0.148 RESID 71 (L): CB 43.108 43.108 41.839 1.270 RESID 71 (L): H 7.782 7.782 7.276 0.506 RESID 72 (V): N 107.012 107.012 123.205 -16.193 RESID 72 (V): HA 4.631 4.631 4.955 -0.324 RESID 72 (V): CA 61.518 61.518 60.148 1.370 RESID 72 (V): CB 32.751 32.751 35.464 -2.713 RESID 72 (V): H 8.972 8.972 8.283 0.689 RESID 73 (T): N 121.860 121.860 125.493 -3.633 RESID 73 (T): HA 4.764 4.764 4.967 -0.203 RESID 73 (T): CA 61.299 61.299 60.892 0.408 RESID 73 (T): CB 71.624 71.624 71.334 0.290 RESID 73 (T): H 8.939 8.939 8.190 0.749 RESID 74 (G): N 114.171 114.171 109.871 4.300 RESID 74 (G): CA 46.346 46.346 43.648 2.698 RESID 74 (G): H 9.194 9.194 7.930 1.264 RESID 75 (I): N 126.338 126.338 119.260 7.078 RESID 75 (I): HA 4.117 4.117 4.241 -0.124 RESID 75 (I): CA 61.735 61.735 61.966 -0.231 RESID 75 (I): CB 38.859 38.859 39.256 -0.397 RESID 75 (I): H 8.910 8.910 8.340 0.570 RESID 76 (A): N 122.268 122.268 121.976 0.292 RESID 76 (A): HA 4.391 4.391 4.578 -0.187 RESID 76 (A): CA 51.898 51.898 50.570 1.328 RESID 76 (A): CB 21.985 21.985 21.198 0.787 RESID 76 (A): H 8.410 8.410 7.580 0.830 RESID 77 (S): N 110.536 110.536 115.833 -5.297 RESID 77 (S): HA 3.998 3.998 4.433 -0.435 RESID 77 (S): CA 58.637 58.637 58.095 0.542 RESID 77 (S): CB 64.148 64.148 64.171 -0.023 RESID 77 (S): H 8.086 8.086 8.511 -0.425 RESID 78 (G): N 108.428 108.428 107.046 1.382 RESID 78 (G): CA 44.544 44.544 44.605 -0.061 RESID 78 (G): H 8.051 8.051 8.301 -0.250 RESID 79 (N): N 116.152 116.152 118.378 -2.226 RESID 79 (N): CA 51.395 51.395 50.513 0.882 RESID 79 (N): CB 39.858 39.858 38.403 1.455 RESID 79 (N): H 8.222 8.222 8.515 -0.293 RESID 80 (P): HA 4.433 4.433 4.538 -0.105 RESID 80 (P): CA 63.499 63.499 62.777 0.722 RESID 80 (P): CB 32.002 32.002 32.885 -0.883 RESID 81 (T): N 115.077 115.077 114.693 0.384 RESID 81 (T): HA 4.838 4.838 4.622 0.216 RESID 81 (T): CA 61.792 61.792 61.495 0.297 RESID 81 (T): CB 70.635 70.635 70.668 -0.033 RESID 81 (T): H 8.754 8.754 8.184 0.570 RESID 82 (I): N 126.538 126.538 128.020 -1.482 RESID 82 (I): CA 57.728 57.728 60.971 -3.244 RESID 82 (I): CB 36.731 36.731 38.218 -1.487 RESID 82 (I): H 8.986 8.986 8.752 0.234 RESID 83 (I): N 126.649 126.649 128.042 -1.393 RESID 83 (I): HA 4.642 4.642 4.449 0.193 RESID 83 (I): CA 60.636 60.636 58.184 2.451 RESID 83 (I): CB 40.952 40.952 38.961 1.991 RESID 83 (I): H 8.973 8.973 8.480 0.493 RESID 84 (A): N 126.429 126.429 129.322 -2.893 RESID 84 (A): HA 4.495 4.495 5.332 -0.837 RESID 84 (A): CA 49.741 49.741 49.798 -0.057 RESID 84 (A): CB 21.444 21.444 22.023 -0.580 RESID 84 (A): H 8.423 8.423 8.387 0.036 RESID 85 (T): N 116.628 116.628 120.268 -3.640 RESID 85 (T): HA 4.819 4.819 4.455 0.364 RESID 85 (T): CA 61.556 61.556 61.368 0.188 RESID 85 (T): CB 71.694 71.694 70.225 1.468 RESID 85 (T): H 8.147 8.147 8.829 -0.682 RESID 86 (Y): N 127.831 127.831 121.937 5.894 RESID 86 (Y): HA 4.601 4.601 4.916 -0.315 RESID 86 (Y): CA 57.703 57.703 56.775 0.928 RESID 86 (Y): CB 40.488 40.488 38.983 1.505 RESID 86 (Y): H 9.123 9.123 7.939 1.184 RESID 87 (G): N 118.193 118.193 115.970 2.223 RESID 87 (G): CA 47.004 47.004 46.234 0.770 RESID 87 (G): H 8.760 8.760 8.579 0.181 RESID 88 (S): N 121.951 121.951 119.189 2.762 RESID 88 (S): HA 4.339 4.339 4.645 -0.306 RESID 88 (S): CA 58.673 58.673 58.582 0.091 RESID 88 (S): CB 63.569 63.569 63.543 0.026 RESID 88 (S): H 8.768 8.768 8.515 0.253 RESID 89 (V): N 124.193 124.193 121.227 2.966 RESID 89 (V): HA 4.235 4.235 4.259 -0.024 RESID 89 (V): CA 61.891 61.891 60.392 1.500 RESID 89 (V): CB 33.106 33.106 34.913 -1.807 RESID 89 (V): H 7.860 7.860 7.556 0.304 RESID 90 (S): N 118.986 118.986 117.923 1.063 RESID 90 (S): HA 5.503 5.503 3.877 1.626 RESID 90 (S): CA 56.541 56.541 56.496 0.045 RESID 90 (S): CB 66.805 66.805 66.351 0.454 RESID 90 (S): H 8.523 8.523 8.230 0.293 RESID 91 (G): N 111.324 111.324 108.327 2.997 RESID 91 (G): CA 44.248 44.248 43.474 0.775 RESID 91 (G): H 8.961 8.961 8.395 0.566 RESID 92 (N): N 114.845 114.845 117.141 -2.296 RESID 92 (N): CA 52.858 52.858 52.010 0.848 RESID 92 (N): CB 43.278 43.278 42.292 0.986 RESID 92 (N): H 8.730 8.730 8.339 0.391 RESID 93 (T): N 114.421 114.421 113.645 0.776 RESID 93 (T): HA 4.659 4.659 4.775 -0.116 RESID 93 (T): CA 61.877 61.877 60.650 1.227 RESID 93 (T): CB 70.809 70.809 71.879 -1.069 RESID 93 (T): H 8.917 8.917 8.726 0.191 RESID 94 (I): N 125.766 125.766 121.557 4.209 RESID 94 (I): HA 4.539 4.539 4.660 -0.121 RESID 94 (I): CA 61.434 61.434 59.823 1.611 RESID 94 (I): CB 39.229 39.229 39.365 -0.136 RESID 94 (I): H 8.012 8.012 8.469 -0.457 RESID 95 (L): N 129.200 129.200 128.831 0.369 RESID 95 (L): HA 4.679 4.679 5.150 -0.471 RESID 95 (L): CA 53.767 53.767 53.327 0.440 RESID 95 (L): CB 45.660 45.660 45.880 -0.220 RESID 95 (L): H 8.780 8.780 8.130 0.650 RESID 96 (T): N 117.640 117.640 123.726 -6.086 RESID 96 (T): HA 4.729 4.729 4.586 0.143 RESID 96 (T): CA 62.806 62.806 61.278 1.528 RESID 96 (T): CB 70.447 70.447 68.530 1.917 RESID 96 (T): H 7.889 7.889 8.216 -0.327 RESID 97 (V): N 127.422 127.422 123.726 3.696 RESID 97 (V): CA 60.599 60.599 59.309 1.290 RESID 97 (V): CB 31.387 31.387 33.512 -2.125 RESID 97 (V): H 9.125 9.125 8.119 1.006 RESID 98 (N): N 126.554 126.554 124.051 2.503 RESID 98 (N): HA 4.820 4.820 4.828 -0.008 RESID 98 (N): CA 52.751 52.751 52.375 0.376 RESID 98 (N): CB 40.805 40.805 39.149 1.656 RESID 98 (N): H 8.990 8.990 8.143 0.847 RESID 99 (K): N 122.429 122.429 121.986 0.443 RESID 99 (K): HA 4.411 4.411 4.244 0.167 RESID 99 (K): CA 56.554 56.554 56.219 0.335 RESID 99 (K): CB 33.122 33.122 31.786 1.336 RESID 99 (K): H 8.543 8.543 7.801 0.742 RESID 100 (T): N 119.080 119.080 120.434 -1.354 RESID 100 (T): HA 4.308 4.308 4.035 0.273 RESID 100 (T): CA 62.162 62.162 64.341 -2.179 RESID 100 (T): CB 69.881 69.881 69.302 0.578 RESID 100 (T): H 8.407 8.407 8.197 0.210 RESID 101 (D): N 123.942 123.942 119.576 4.366 RESID 101 (D): HA 4.655 4.655 4.676 -0.021 RESID 101 (D): CA 54.559 54.559 54.326 0.233 RESID 101 (D): CB 41.111 41.111 42.009 -0.898 RESID 101 (D): H 8.561 8.561 7.887 0.674 N HA C CA CB H RESID 3 (I): 8.044 -0.375 ----- 0.607 0.543 0.258 RESID 4 (D): 0.381 0.099 ----- -1.496 0.249 0.103 RESID 5 (I): 1.281 0.324 ----- 0.307 1.982 0.116 RESID 6 (T): 0.984 -0.369 ----- 0.796 0.090 0.350 RESID 7 (V): 3.131 -0.468 ----- 1.622 -0.461 -0.331 RESID 8 (S): 3.663 -0.112 ----- 0.457 -0.429 0.389 RESID 9 (A): -0.938 -0.259 ----- -0.440 0.838 -0.265 RESID 10 (A): -3.959 -0.345 ----- 0.292 -0.829 0.061 RESID 11 (T): -4.198 0.058 ----- -1.525 3.222 0.064 RESID 12 (L): 0.311 -0.615 ----- 0.324 -0.141 0.323 RESID 13 (S): 2.947 0.004 ----- 0.951 -0.360 0.478 RESID 14 (S): -4.705 -0.325 ----- 0.187 -0.614 0.259 RESID 15 (I): -1.484 0.254 ----- 0.421 0.982 0.169 RESID 16 (S): 1.243 -0.006 ----- -0.683 0.289 0.051 RESID 17 (I): 1.168 0.922 ----- -0.777 -1.924 0.119 RESID 18 (S): -1.111 ----- ----- -1.148 1.127 0.243 RESID 19 (P): ----- -0.040 ----- -1.035 2.509 ----- RESID 20 (I): -2.742 ----- ----- 0.819 -1.811 -0.006 RESID 21 (N): ----- -0.190 ----- 0.525 -1.539 ----- RESID 22 (T): -4.176 -0.013 ----- 0.470 -1.461 0.689 RESID 23 (N): -1.274 0.869 ----- -0.293 1.252 -0.366 RESID 24 (I): -0.445 0.011 ----- 0.221 0.372 0.088 RESID 25 (N): 2.216 0.540 ----- -1.808 -1.909 -0.126 RESID 26 (T): -5.818 ----- ----- ----- ----- -0.851 RESID 27 (T): ----- -0.224 ----- 2.421 0.611 ----- RESID 28 (V): 0.120 ----- ----- 2.388 ----- -0.030 RESID 29 (S): ----- ----- ----- 1.016 0.297 ----- RESID 30 (K): -0.033 0.002 ----- 0.342 3.933 0.978 RESID 31 (Q): 3.862 -0.717 ----- 0.403 -0.704 -0.017 RESID 32 (F): 7.476 0.347 ----- 0.489 0.090 -0.474 RESID 33 (F): -5.199 0.946 ----- -0.521 -0.308 1.235 RESID 34 (A): -2.934 0.451 ----- -1.316 -0.010 0.486 RESID 35 (V): 3.951 0.022 ----- 2.226 -0.385 0.398 RESID 36 (G): 6.966 ----- ----- 1.170 ----- 0.924 RESID 37 (T): -2.077 -0.293 ----- 0.751 -0.731 0.510 RESID 38 (Y): 0.225 0.553 ----- -1.431 1.863 0.925 RESID 39 (S): -0.152 -0.172 ----- 1.026 -0.710 1.156 RESID 40 (D): 0.520 0.085 ----- -1.511 -0.567 -0.355 RESID 41 (G): 0.985 ----- ----- 0.237 ----- 0.441 RESID 42 (T): 0.368 ----- ----- 2.299 -0.166 0.128 RESID 43 (K): -1.142 ----- ----- -0.813 2.022 -0.112 RESID 44 (A): -5.080 0.083 ----- -0.389 2.027 -0.087 RESID 45 (D): -3.362 0.010 ----- 1.124 0.500 0.462 RESID 46 (L): 4.164 0.262 ----- -0.126 -0.106 1.156 RESID 47 (T): 8.688 -0.065 ----- ----- -0.686 0.444 RESID 48 (S): -7.000 -0.064 ----- 0.262 0.031 0.952 RESID 49 (S): 1.420 0.245 ----- 0.400 1.609 -0.426 RESID 50 (V): -1.499 -0.289 ----- 1.471 -0.919 0.405 RESID 51 (T): -4.398 -0.237 ----- 0.370 -0.190 0.342 RESID 52 (W): 6.269 0.364 ----- -0.075 0.108 0.816 RESID 53 (S): -3.529 -0.291 ----- 0.395 0.371 1.170 RESID 54 (S): -8.925 0.756 ----- -2.580 1.802 -0.269 RESID 55 (S): 3.449 0.070 ----- -0.388 -0.662 1.370 RESID 56 (N): -1.652 -0.004 ----- 0.422 -0.903 -0.500 RESID 57 (Q): 4.270 0.426 ----- -0.834 0.057 0.620 RESID 58 (S): -0.200 -0.021 ----- -0.742 -0.275 0.076 RESID 59 (Q): -1.726 0.135 ----- -0.421 0.593 -0.924 RESID 60 (A): -4.698 0.514 ----- 0.668 4.253 0.651 RESID 61 (K): -0.958 0.149 ----- -1.001 1.196 0.448 RESID 62 (V): 1.342 -0.019 ----- -1.619 -0.795 0.475 RESID 63 (S): 3.224 -0.196 ----- 0.415 0.784 -0.759 RESID 64 (N): 6.039 0.741 ----- 0.676 5.272 1.084 RESID 65 (A): 0.243 -0.023 ----- -0.642 -0.728 -0.034 RESID 66 (S): 0.885 ----- ----- 1.045 -0.524 0.698 RESID 67 (E): 2.973 -0.136 ----- 0.943 -1.047 0.689 RESID 68 (T): -2.886 0.112 ----- -2.445 0.488 -0.694 RESID 69 (K): 0.953 -0.246 ----- 0.212 0.451 -0.927 RESID 70 (G): 6.731 ----- ----- -0.666 ----- 0.106 RESID 71 (L): 4.630 -0.314 ----- 0.148 1.270 0.506 RESID 72 (V): -16.193 -0.324 ----- 1.370 -2.713 0.689 RESID 73 (T): -3.633 -0.203 ----- 0.408 0.290 0.749 RESID 74 (G): 4.300 ----- ----- 2.698 ----- 1.264 RESID 75 (I): 7.078 -0.124 ----- -0.231 -0.397 0.570 RESID 76 (A): 0.292 -0.187 ----- 1.328 0.787 0.830 RESID 77 (S): -5.297 -0.435 ----- 0.542 -0.023 -0.425 RESID 78 (G): 1.382 ----- ----- -0.061 ----- -0.250 RESID 79 (N): -2.226 ----- ----- 0.882 1.455 -0.293 RESID 80 (P): ----- -0.105 ----- 0.722 -0.883 ----- RESID 81 (T): 0.384 0.216 ----- 0.297 -0.033 0.570 RESID 82 (I): -1.482 ----- ----- -3.244 -1.487 0.234 RESID 83 (I): -1.393 0.193 ----- 2.451 1.991 0.493 RESID 84 (A): -2.893 -0.837 ----- -0.057 -0.580 0.036 RESID 85 (T): -3.640 0.364 ----- 0.188 1.468 -0.682 RESID 86 (Y): 5.894 -0.315 ----- 0.928 1.505 1.184 RESID 87 (G): 2.223 ----- ----- 0.770 ----- 0.181 RESID 88 (S): 2.762 -0.306 ----- 0.091 0.026 0.253 RESID 89 (V): 2.966 -0.024 ----- 1.500 -1.807 0.304 RESID 90 (S): 1.063 1.626 ----- 0.045 0.454 0.293 RESID 91 (G): 2.997 ----- ----- 0.775 ----- 0.566 RESID 92 (N): -2.296 ----- ----- 0.848 0.986 0.391 RESID 93 (T): 0.776 -0.116 ----- 1.227 -1.069 0.191 RESID 94 (I): 4.209 -0.121 ----- 1.611 -0.136 -0.457 RESID 95 (L): 0.369 -0.471 ----- 0.440 -0.220 0.650 RESID 96 (T): -6.086 0.143 ----- 1.528 1.917 -0.327 RESID 97 (V): 3.696 ----- ----- 1.290 -2.125 1.006 RESID 98 (N): 2.503 -0.008 ----- 0.376 1.656 0.847 RESID 99 (K): 0.443 0.167 ----- 0.335 1.336 0.742 RESID 100 (T): -1.354 0.273 ----- -2.179 0.578 0.210 RESID 101 (D): 4.366 -0.021 ----- 0.233 -0.898 0.674 DATA CS_STAT_INFO N RMS: 3.983 ppm Count: 95 Average Difference: -0.204 +/- 3.999 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 94 Average Difference: 0.003 +/- 0.445 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: 1.131 ppm Count: 98 Average Difference: -0.218 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 91 Average Difference: -0.265 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 95 Average Difference: -0.277 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.424 1.114 RESID 2 (N): HA 4.660 4.660 4.438 0.222 RESID 2 (N): CA 53.375 53.375 53.750 -0.375 RESID 2 (N): CB 38.819 38.819 37.994 0.825 RESID 2 (N): H 8.473 8.473 8.571 -0.098 RESID 3 (I): N 120.822 120.822 118.856 1.966 RESID 3 (I): HA 4.134 4.134 4.116 0.018 RESID 3 (I): CA 61.242 61.242 61.895 -0.653 RESID 3 (I): CB 38.795 38.795 39.254 -0.459 RESID 3 (I): H 8.075 8.075 8.276 -0.201 RESID 4 (D): N 124.424 124.424 120.382 4.042 RESID 4 (D): HA 4.621 4.621 4.752 -0.131 RESID 4 (D): CA 54.259 54.259 53.149 1.110 RESID 4 (D): CB 41.158 41.158 42.770 -1.612 RESID 4 (D): H 8.438 8.438 7.841 0.597 RESID 5 (I): N 121.072 121.072 116.438 4.634 RESID 5 (I): HA 4.223 4.223 3.839 0.384 RESID 5 (I): CA 61.492 61.492 61.900 -0.408 RESID 5 (I): CB 38.607 38.607 37.858 0.748 RESID 5 (I): H 8.142 8.142 8.309 -0.167 RESID 6 (T): N 118.243 118.243 112.797 5.446 RESID 6 (T): HA 4.278 4.278 4.050 0.228 RESID 6 (T): CA 62.425 62.425 63.030 -0.605 RESID 6 (T): CB 69.891 69.891 68.474 1.417 RESID 6 (T): H 8.367 8.367 8.126 0.241 RESID 7 (V): N 122.730 122.730 115.627 7.103 RESID 7 (V): HA 4.105 4.105 4.297 -0.192 RESID 7 (V): CA 62.314 62.314 62.370 -0.056 RESID 7 (V): CB 32.653 32.653 33.123 -0.470 RESID 7 (V): H 8.095 8.095 7.479 0.616 RESID 8 (S): N 119.723 119.723 119.938 -0.215 RESID 8 (S): HA 4.390 4.390 4.570 -0.180 RESID 8 (S): CA 58.148 58.148 58.421 -0.273 RESID 8 (S): CB 63.988 63.988 63.553 0.435 RESID 8 (S): H 8.352 8.352 8.564 -0.212 RESID 9 (A): N 126.516 126.516 126.279 0.237 RESID 9 (A): HA 4.264 4.264 4.564 -0.300 RESID 9 (A): CA 52.201 52.201 52.130 0.071 RESID 9 (A): CB 19.233 19.233 19.482 -0.249 RESID 9 (A): H 8.365 8.365 8.235 0.130 RESID 10 (A): N 123.691 123.691 125.245 -1.554 RESID 10 (A): HA 4.212 4.212 4.249 -0.037 RESID 10 (A): CA 52.361 52.361 52.155 0.206 RESID 10 (A): CB 19.534 19.534 18.201 1.333 RESID 10 (A): H 8.342 8.342 8.319 0.023 RESID 11 (T): N 112.866 112.866 120.015 -7.149 RESID 11 (T): HA 4.609 4.609 4.380 0.229 RESID 11 (T): CA 60.251 60.251 61.710 -1.459 RESID 11 (T): CB 71.167 71.167 69.544 1.623 RESID 11 (T): H 8.547 8.547 8.512 0.035 RESID 12 (L): N 125.987 125.987 122.651 3.336 RESID 12 (L): HA 3.428 3.428 4.267 -0.839 RESID 12 (L): CA 56.216 56.216 55.724 0.492 RESID 12 (L): CB 41.294 41.294 40.549 0.745 RESID 12 (L): H 8.832 8.832 8.153 0.679 RESID 13 (S): N 123.347 123.347 120.517 2.830 RESID 13 (S): HA 4.556 4.556 4.644 -0.088 RESID 13 (S): CA 59.802 59.802 58.880 0.922 RESID 13 (S): CB 64.524 64.524 65.196 -0.672 RESID 13 (S): H 9.143 9.143 8.550 0.593 RESID 14 (S): N 112.067 112.067 115.573 -3.506 RESID 14 (S): HA 4.485 4.485 4.700 -0.215 RESID 14 (S): CA 57.767 57.767 57.919 -0.152 RESID 14 (S): CB 64.988 64.988 64.524 0.464 RESID 14 (S): H 7.901 7.901 7.571 0.330 RESID 15 (I): N 120.108 120.108 121.760 -1.652 RESID 15 (I): HA 4.651 4.651 4.572 0.079 RESID 15 (I): CA 60.360 60.360 59.752 0.608 RESID 15 (I): CB 42.627 42.627 41.903 0.724 RESID 15 (I): H 8.611 8.611 8.336 0.275 RESID 16 (S): N 120.978 120.978 118.658 2.320 RESID 16 (S): HA 4.880 4.880 4.842 0.038 RESID 16 (S): CA 56.389 56.389 57.290 -0.901 RESID 16 (S): CB 65.628 65.628 66.286 -0.658 RESID 16 (S): H 8.776 8.776 8.719 0.057 RESID 17 (I): N 125.961 125.961 123.947 2.014 RESID 17 (I): HA 5.439 5.439 4.413 1.026 RESID 17 (I): CA 59.300 59.300 60.007 -0.707 RESID 17 (I): CB 39.536 39.536 40.809 -1.273 RESID 17 (I): H 8.838 8.838 8.634 0.204 RESID 18 (S): N 122.774 122.774 123.451 -0.677 RESID 18 (S): CA 55.479 55.479 56.414 -0.935 RESID 18 (S): CB 65.090 65.090 63.657 1.433 RESID 18 (S): H 9.101 9.101 8.732 0.369 RESID 19 (P): HA 4.695 4.695 4.337 0.358 RESID 19 (P): CA 61.685 61.685 62.565 -0.880 RESID 19 (P): CB 34.998 34.998 32.176 2.822 RESID 20 (I): N 117.784 117.784 119.859 -2.075 RESID 20 (I): CA 61.535 61.535 60.445 1.090 RESID 20 (I): CB 39.132 39.132 40.949 -1.817 RESID 20 (I): H 8.214 8.214 8.097 0.117 RESID 21 (N): HA 4.763 4.763 5.294 -0.531 RESID 21 (N): CA 53.566 53.566 52.763 0.803 RESID 21 (N): CB 37.531 37.531 39.317 -1.786 RESID 22 (T): N 114.787 114.787 118.145 -3.358 RESID 22 (T): HA 4.572 4.572 4.607 -0.035 RESID 22 (T): CA 61.231 61.231 60.796 0.435 RESID 22 (T): CB 69.883 69.883 71.652 -1.769 RESID 22 (T): H 8.846 8.846 8.226 0.620 RESID 23 (N): N 119.957 119.957 120.516 -0.559 RESID 23 (N): HA 5.789 5.789 5.444 0.345 RESID 23 (N): CA 52.365 52.365 52.496 -0.131 RESID 23 (N): CB 41.327 41.327 40.861 0.466 RESID 23 (N): H 8.282 8.282 8.541 -0.259 RESID 24 (I): N 118.302 118.302 121.249 -2.947 RESID 24 (I): HA 4.703 4.703 4.430 0.273 RESID 24 (I): CA 59.608 59.608 59.535 0.074 RESID 24 (I): CB 42.498 42.498 42.013 0.485 RESID 24 (I): H 8.959 8.959 8.962 -0.003 RESID 25 (N): N 122.659 122.659 121.961 0.698 RESID 25 (N): HA 5.523 5.523 4.842 0.681 RESID 25 (N): CA 51.274 51.274 51.989 -0.715 RESID 25 (N): CB 39.186 39.186 40.372 -1.186 RESID 25 (N): H 8.376 8.376 8.516 -0.140 RESID 26 (T): N 108.598 108.598 113.258 -4.660 RESID 26 (T): H 8.169 8.169 8.721 -0.552 RESID 27 (T): HA 4.227 4.227 4.008 0.219 RESID 27 (T): CA 64.696 64.696 63.327 1.369 RESID 27 (T): CB 69.914 69.914 68.649 1.265 RESID 28 (V): N 124.010 124.010 124.341 -0.331 RESID 28 (V): CA 62.525 62.525 60.259 2.266 RESID 28 (V): H 7.933 7.933 7.728 0.205 RESID 29 (S): CA 58.052 58.052 57.348 0.704 RESID 29 (S): CB 65.012 65.012 64.464 0.548 RESID 30 (K): N 124.031 124.031 123.241 0.790 RESID 30 (K): HA 4.499 4.499 4.256 0.243 RESID 30 (K): CA 54.855 54.855 54.351 0.504 RESID 30 (K): CB 37.337 37.337 33.459 3.878 RESID 30 (K): H 9.362 9.362 8.018 1.344 RESID 31 (Q): N 128.579 128.579 124.588 3.991 RESID 31 (Q): HA 3.689 3.689 4.090 -0.401 RESID 31 (Q): CA 56.068 56.068 55.323 0.745 RESID 31 (Q): CB 29.300 29.300 28.916 0.384 RESID 31 (Q): H 8.720 8.720 8.414 0.306 RESID 32 (F): N 128.404 128.404 123.743 4.661 RESID 32 (F): HA 4.988 4.988 4.677 0.311 RESID 32 (F): CA 56.319 56.319 55.604 0.715 RESID 32 (F): CB 40.843 40.843 41.057 -0.214 RESID 32 (F): H 7.734 7.734 7.787 -0.053 RESID 33 (F): N 114.574 114.574 119.795 -5.221 RESID 33 (F): HA 5.519 5.519 4.822 0.697 RESID 33 (F): CA 56.219 56.219 57.277 -1.058 RESID 33 (F): CB 42.799 42.799 43.449 -0.650 RESID 33 (F): H 9.350 9.350 8.250 1.100 RESID 34 (A): N 123.237 123.237 127.371 -4.134 RESID 34 (A): HA 5.189 5.189 4.802 0.387 RESID 34 (A): CA 49.865 49.865 51.349 -1.484 RESID 34 (A): CB 21.831 21.831 22.292 -0.461 RESID 34 (A): H 8.928 8.928 8.516 0.412 RESID 35 (V): N 122.872 122.872 118.337 4.535 RESID 35 (V): HA 4.657 4.657 4.559 0.098 RESID 35 (V): CA 61.179 61.179 59.144 2.035 RESID 35 (V): CB 34.218 34.218 34.618 -0.400 RESID 35 (V): H 8.943 8.943 8.566 0.377 RESID 36 (G): N 118.442 118.442 111.240 7.202 RESID 36 (G): CA 45.108 45.108 43.786 1.322 RESID 36 (G): H 9.840 9.840 8.782 1.058 RESID 37 (T): N 119.684 119.684 119.267 0.417 RESID 37 (T): HA 5.021 5.021 5.066 -0.045 RESID 37 (T): CA 62.439 62.439 60.451 1.988 RESID 37 (T): CB 69.781 69.781 70.639 -0.858 RESID 37 (T): H 8.624 8.624 8.016 0.608 RESID 38 (Y): N 126.765 126.765 125.812 0.953 RESID 38 (Y): HA 4.995 4.995 4.438 0.557 RESID 38 (Y): CA 58.011 58.011 58.460 -0.449 RESID 38 (Y): CB 40.909 40.909 38.870 2.039 RESID 38 (Y): H 9.401 9.401 8.266 1.135 RESID 39 (S): N 118.044 118.044 120.345 -2.301 RESID 39 (S): HA 4.083 4.083 4.246 -0.163 RESID 39 (S): CA 61.367 61.367 61.201 0.166 RESID 39 (S): CB 62.722 62.722 62.968 -0.246 RESID 39 (S): H 9.725 9.725 8.676 1.049 RESID 40 (D): N 119.583 119.583 120.692 -1.109 RESID 40 (D): HA 4.713 4.713 4.634 0.079 RESID 40 (D): CA 52.738 52.738 54.623 -1.885 RESID 40 (D): CB 40.537 40.537 41.292 -0.755 RESID 40 (D): H 7.716 7.716 8.199 -0.483 RESID 41 (G): N 108.650 108.650 107.867 0.783 RESID 41 (G): CA 45.276 45.276 44.985 0.291 RESID 41 (G): H 8.417 8.417 7.981 0.436 RESID 42 (T): N 113.772 113.772 113.421 0.351 RESID 42 (T): CA 62.967 62.967 60.932 2.035 RESID 42 (T): CB 71.053 71.053 71.686 -0.633 RESID 42 (T): H 7.892 7.892 7.814 0.078 RESID 43 (K): N 118.360 118.360 119.506 -1.146 RESID 43 (K): CA 54.610 54.610 55.464 -0.854 RESID 43 (K): CB 36.729 36.729 34.835 1.894 RESID 43 (K): H 8.356 8.356 8.521 -0.165 RESID 44 (A): N 121.532 121.532 127.724 -6.192 RESID 44 (A): HA 4.639 4.639 4.613 0.026 RESID 44 (A): CA 51.411 51.411 51.847 -0.436 RESID 44 (A): CB 23.598 23.598 22.440 1.158 RESID 44 (A): H 8.890 8.890 8.858 0.032 RESID 45 (D): N 121.587 121.587 124.701 -3.114 RESID 45 (D): HA 4.805 4.805 4.732 0.073 RESID 45 (D): CA 55.272 55.272 54.272 1.000 RESID 45 (D): CB 40.881 40.881 39.711 1.171 RESID 45 (D): H 8.961 8.961 8.563 0.398 RESID 46 (L): N 128.252 128.252 124.402 3.850 RESID 46 (L): HA 4.838 4.838 4.946 -0.108 RESID 46 (L): CA 53.603 53.603 53.551 0.052 RESID 46 (L): CB 43.920 43.920 44.355 -0.435 RESID 46 (L): H 9.214 9.214 7.765 1.449 RESID 47 (T): N 122.416 122.416 115.035 7.381 RESID 47 (T): HA 4.498 4.498 4.369 0.129 RESID 47 (T): CB 69.413 69.413 69.623 -0.210 RESID 47 (T): H 8.986 8.986 8.472 0.514 RESID 48 (S): N 109.841 109.841 117.215 -7.374 RESID 48 (S): HA 4.477 4.477 4.350 0.127 RESID 48 (S): CA 60.134 60.134 59.481 0.653 RESID 48 (S): CB 63.846 63.846 62.989 0.857 RESID 48 (S): H 8.735 8.735 8.362 0.373 RESID 49 (S): N 116.988 116.988 115.089 1.899 RESID 49 (S): HA 4.694 4.694 4.489 0.205 RESID 49 (S): CA 59.965 59.965 59.630 0.335 RESID 49 (S): CB 64.972 64.972 63.455 1.517 RESID 49 (S): H 8.066 8.066 8.170 -0.104 RESID 50 (V): N 113.701 113.701 117.910 -4.209 RESID 50 (V): HA 4.299 4.299 3.956 0.343 RESID 50 (V): CA 61.079 61.079 61.311 -0.232 RESID 50 (V): CB 32.172 32.172 31.475 0.697 RESID 50 (V): H 7.481 7.481 7.497 -0.016 RESID 51 (T): N 116.116 116.116 115.907 0.209 RESID 51 (T): HA 4.510 4.510 4.511 -0.001 RESID 51 (T): CA 62.575 62.575 60.628 1.947 RESID 51 (T): CB 70.008 70.008 70.413 -0.405 RESID 51 (T): H 8.998 8.998 8.256 0.742 RESID 52 (W): N 133.471 133.471 125.469 8.002 RESID 52 (W): HA 5.366 5.366 5.653 -0.287 RESID 52 (W): CA 56.750 56.750 55.677 1.073 RESID 52 (W): CB 31.469 31.469 32.713 -1.244 RESID 52 (W): H 9.640 9.640 8.454 1.186 RESID 53 (S): N 116.986 116.986 117.710 -0.724 RESID 53 (S): HA 4.593 4.593 4.911 -0.318 RESID 53 (S): CA 58.025 58.025 57.953 0.072 RESID 53 (S): CB 65.888 65.888 65.842 0.046 RESID 53 (S): H 9.980 9.980 8.976 1.004 RESID 54 (S): N 112.794 112.794 121.461 -8.667 RESID 54 (S): HA 5.508 5.508 5.190 0.318 RESID 54 (S): CA 53.568 53.568 55.937 -2.369 RESID 54 (S): CB 66.245 66.245 65.093 1.152 RESID 54 (S): H 8.566 8.566 8.693 -0.127 RESID 55 (S): N 122.420 122.420 117.343 5.077 RESID 55 (S): HA 4.235 4.235 4.200 0.035 RESID 55 (S): CA 60.526 60.526 61.056 -0.530 RESID 55 (S): CB 62.670 62.670 63.199 -0.529 RESID 55 (S): H 9.679 9.679 8.302 1.377 RESID 56 (N): N 118.092 118.092 120.086 -1.994 RESID 56 (N): HA 4.724 4.724 4.683 0.041 RESID 56 (N): CA 53.583 53.583 52.717 0.866 RESID 56 (N): CB 37.883 37.883 38.192 -0.309 RESID 56 (N): H 7.992 7.992 8.109 -0.117 RESID 57 (Q): N 126.746 126.746 122.621 4.125 RESID 57 (Q): HA 4.517 4.517 4.071 0.446 RESID 57 (Q): CA 57.680 57.680 58.367 -0.687 RESID 57 (Q): CB 28.794 28.794 28.720 0.074 RESID 57 (Q): H 9.367 9.367 8.811 0.556 RESID 58 (S): N 113.148 113.148 113.752 -0.604 RESID 58 (S): HA 4.302 4.302 4.330 -0.028 RESID 58 (S): CA 60.091 60.091 59.960 0.131 RESID 58 (S): CB 63.026 63.026 63.141 -0.115 RESID 58 (S): H 8.203 8.203 7.913 0.290 RESID 59 (Q): N 116.425 116.425 119.487 -3.062 RESID 59 (Q): HA 4.542 4.542 4.318 0.224 RESID 59 (Q): CA 56.180 56.180 56.592 -0.412 RESID 59 (Q): CB 29.623 29.623 28.770 0.853 RESID 59 (Q): H 7.278 7.278 8.480 -1.202 RESID 60 (A): N 119.214 119.214 123.181 -3.967 RESID 60 (A): HA 4.904 4.904 4.451 0.453 RESID 60 (A): CA 52.361 52.361 51.508 0.853 RESID 60 (A): CB 22.074 22.074 18.060 4.014 RESID 60 (A): H 8.139 8.139 7.458 0.681 RESID 61 (K): N 120.692 120.692 122.305 -1.613 RESID 61 (K): HA 4.875 4.875 4.658 0.217 RESID 61 (K): CA 53.804 53.804 55.230 -1.427 RESID 61 (K): CB 36.105 36.105 35.497 0.608 RESID 61 (K): H 8.392 8.392 7.667 0.725 RESID 62 (V): N 118.353 118.353 119.254 -0.901 RESID 62 (V): HA 4.934 4.934 4.733 0.201 RESID 62 (V): CA 58.065 58.065 60.122 -2.057 RESID 62 (V): CB 34.564 34.564 35.127 -0.563 RESID 62 (V): H 8.724 8.724 8.482 0.242 RESID 63 (S): N 119.944 119.944 121.672 -1.728 RESID 63 (S): HA 4.346 4.346 4.741 -0.395 RESID 63 (S): CA 57.530 57.530 57.394 0.136 RESID 63 (S): CB 63.859 63.859 62.644 1.215 RESID 63 (S): H 7.860 7.860 8.675 -0.815 RESID 64 (N): N 124.532 124.532 120.842 3.690 RESID 64 (N): HA 5.246 5.246 5.050 0.196 RESID 64 (N): CA 53.380 53.380 51.965 1.415 RESID 64 (N): CB 41.513 41.513 38.258 3.255 RESID 64 (N): H 9.151 9.151 8.104 1.047 RESID 65 (A): N 126.870 126.870 126.997 -0.127 RESID 65 (A): HA 4.309 4.309 4.456 -0.147 RESID 65 (A): CA 52.330 52.330 53.151 -0.821 RESID 65 (A): CB 18.544 18.544 19.314 -0.770 RESID 65 (A): H 8.115 8.115 8.385 -0.270 RESID 66 (S): N 116.292 116.292 114.932 1.360 RESID 66 (S): CA 62.570 62.570 61.107 1.463 RESID 66 (S): CB 63.073 63.073 63.393 -0.320 RESID 66 (S): H 8.743 8.743 8.641 0.102 RESID 67 (E): N 117.021 117.021 116.090 0.931 RESID 67 (E): HA 4.216 4.216 4.336 -0.120 RESID 67 (E): CA 58.873 58.873 57.496 1.377 RESID 67 (E): CB 29.559 29.559 29.861 -0.302 RESID 67 (E): H 9.186 9.186 8.387 0.799 RESID 68 (T): N 107.110 107.110 114.458 -7.348 RESID 68 (T): HA 4.796 4.796 4.490 0.306 RESID 68 (T): CA 59.162 59.162 60.946 -1.784 RESID 68 (T): CB 69.331 69.331 68.395 0.936 RESID 68 (T): H 7.369 7.369 8.135 -0.766 RESID 69 (K): N 122.826 122.826 121.593 1.233 RESID 69 (K): HA 3.669 3.669 3.865 -0.196 RESID 69 (K): CA 58.248 58.248 58.876 -0.628 RESID 69 (K): CB 33.057 33.057 32.439 0.618 RESID 69 (K): H 6.924 6.924 8.279 -1.355 RESID 70 (G): N 111.617 111.617 104.696 6.921 RESID 70 (G): CA 44.445 44.445 45.362 -0.917 RESID 70 (G): H 7.947 7.947 8.032 -0.085 RESID 71 (L): N 120.786 120.786 117.877 2.909 RESID 71 (L): HA 4.052 4.052 4.238 -0.186 RESID 71 (L): CA 55.592 55.592 55.247 0.345 RESID 71 (L): CB 43.108 43.108 41.329 1.779 RESID 71 (L): H 7.782 7.782 7.550 0.232 RESID 72 (V): N 107.012 107.012 117.966 -10.954 RESID 72 (V): HA 4.631 4.631 4.824 -0.193 RESID 72 (V): CA 61.518 61.518 60.036 1.482 RESID 72 (V): CB 32.751 32.751 34.291 -1.540 RESID 72 (V): H 8.972 8.972 8.191 0.781 RESID 73 (T): N 121.860 121.860 119.298 2.562 RESID 73 (T): HA 4.764 4.764 4.664 0.100 RESID 73 (T): CA 61.299 61.299 60.712 0.587 RESID 73 (T): CB 71.624 71.624 71.733 -0.109 RESID 73 (T): H 8.939 8.939 7.969 0.970 RESID 74 (G): N 114.171 114.171 109.424 4.747 RESID 74 (G): CA 46.346 46.346 43.644 2.702 RESID 74 (G): H 9.194 9.194 8.061 1.133 RESID 75 (I): N 126.338 126.338 119.961 6.377 RESID 75 (I): HA 4.117 4.117 4.287 -0.170 RESID 75 (I): CA 61.735 61.735 62.573 -0.838 RESID 75 (I): CB 38.859 38.859 39.933 -1.074 RESID 75 (I): H 8.910 8.910 8.384 0.526 RESID 76 (A): N 122.268 122.268 120.076 2.192 RESID 76 (A): HA 4.391 4.391 4.771 -0.380 RESID 76 (A): CA 51.898 51.898 50.144 1.754 RESID 76 (A): CB 21.985 21.985 21.293 0.692 RESID 76 (A): H 8.410 8.410 7.538 0.872 RESID 77 (S): N 110.536 110.536 116.001 -5.465 RESID 77 (S): HA 3.998 3.998 4.340 -0.342 RESID 77 (S): CA 58.637 58.637 58.907 -0.270 RESID 77 (S): CB 64.148 64.148 64.271 -0.123 RESID 77 (S): H 8.086 8.086 8.072 0.014 RESID 78 (G): N 108.428 108.428 106.237 2.191 RESID 78 (G): CA 44.544 44.544 44.558 -0.014 RESID 78 (G): H 8.051 8.051 8.304 -0.253 RESID 79 (N): N 116.152 116.152 118.339 -2.187 RESID 79 (N): CA 51.395 51.395 50.284 1.111 RESID 79 (N): CB 39.858 39.858 38.407 1.451 RESID 79 (N): H 8.222 8.222 8.531 -0.309 RESID 80 (P): HA 4.433 4.433 4.509 -0.076 RESID 80 (P): CA 63.499 63.499 62.644 0.855 RESID 80 (P): CB 32.002 32.002 33.150 -1.148 RESID 81 (T): N 115.077 115.077 114.315 0.762 RESID 81 (T): HA 4.838 4.838 4.605 0.233 RESID 81 (T): CA 61.792 61.792 61.429 0.363 RESID 81 (T): CB 70.635 70.635 70.667 -0.032 RESID 81 (T): H 8.754 8.754 8.216 0.538 RESID 82 (I): N 126.538 126.538 128.074 -1.536 RESID 82 (I): CA 57.728 57.728 61.110 -3.382 RESID 82 (I): CB 36.731 36.731 38.362 -1.631 RESID 82 (I): H 8.986 8.986 8.757 0.229 RESID 83 (I): N 126.649 126.649 128.604 -1.955 RESID 83 (I): HA 4.642 4.642 4.437 0.205 RESID 83 (I): CA 60.636 60.636 58.692 1.944 RESID 83 (I): CB 40.952 40.952 38.398 2.554 RESID 83 (I): H 8.973 8.973 8.594 0.379 RESID 84 (A): N 126.429 126.429 128.691 -2.262 RESID 84 (A): HA 4.495 4.495 5.850 -1.355 RESID 84 (A): CA 49.741 49.741 50.450 -0.709 RESID 84 (A): CB 21.444 21.444 22.929 -1.485 RESID 84 (A): H 8.423 8.423 8.704 -0.281 RESID 85 (T): N 116.628 116.628 119.676 -3.048 RESID 85 (T): HA 4.819 4.819 4.426 0.393 RESID 85 (T): CA 61.556 61.556 61.594 -0.038 RESID 85 (T): CB 71.694 71.694 70.505 1.189 RESID 85 (T): H 8.147 8.147 8.946 -0.799 RESID 86 (Y): N 127.831 127.831 121.664 6.167 RESID 86 (Y): HA 4.601 4.601 4.852 -0.251 RESID 86 (Y): CA 57.703 57.703 56.631 1.072 RESID 86 (Y): CB 40.488 40.488 38.667 1.821 RESID 86 (Y): H 9.123 9.123 7.984 1.139 RESID 87 (G): N 118.193 118.193 115.931 2.262 RESID 87 (G): CA 47.004 47.004 46.308 0.696 RESID 87 (G): H 8.760 8.760 8.519 0.241 RESID 88 (S): N 121.951 121.951 119.879 2.072 RESID 88 (S): HA 4.339 4.339 4.595 -0.256 RESID 88 (S): CA 58.673 58.673 58.643 0.030 RESID 88 (S): CB 63.569 63.569 63.688 -0.119 RESID 88 (S): H 8.768 8.768 8.431 0.337 RESID 89 (V): N 124.193 124.193 121.672 2.521 RESID 89 (V): HA 4.235 4.235 4.304 -0.069 RESID 89 (V): CA 61.891 61.891 60.456 1.435 RESID 89 (V): CB 33.106 33.106 34.502 -1.395 RESID 89 (V): H 7.860 7.860 7.566 0.294 RESID 90 (S): N 118.986 118.986 118.502 0.484 RESID 90 (S): HA 5.503 5.503 4.038 1.465 RESID 90 (S): CA 56.541 56.541 56.126 0.416 RESID 90 (S): CB 66.805 66.805 66.637 0.168 RESID 90 (S): H 8.523 8.523 8.306 0.217 RESID 91 (G): N 111.324 111.324 107.374 3.950 RESID 91 (G): CA 44.248 44.248 43.868 0.380 RESID 91 (G): H 8.961 8.961 8.627 0.334 RESID 92 (N): N 114.845 114.845 116.445 -1.600 RESID 92 (N): CA 52.858 52.858 52.837 0.021 RESID 92 (N): CB 43.278 43.278 41.734 1.544 RESID 92 (N): H 8.730 8.730 8.373 0.357 RESID 93 (T): N 114.421 114.421 116.076 -1.655 RESID 93 (T): HA 4.659 4.659 4.616 0.043 RESID 93 (T): CA 61.877 61.877 60.332 1.545 RESID 93 (T): CB 70.809 70.809 71.033 -0.224 RESID 93 (T): H 8.917 8.917 8.743 0.174 RESID 94 (I): N 125.766 125.766 124.709 1.057 RESID 94 (I): HA 4.539 4.539 4.798 -0.259 RESID 94 (I): CA 61.434 61.434 59.556 1.879 RESID 94 (I): CB 39.229 39.229 40.386 -1.157 RESID 94 (I): H 8.012 8.012 8.341 -0.329 RESID 95 (L): N 129.200 129.200 127.024 2.176 RESID 95 (L): HA 4.679 4.679 5.098 -0.419 RESID 95 (L): CA 53.767 53.767 53.528 0.239 RESID 95 (L): CB 45.660 45.660 46.475 -0.815 RESID 95 (L): H 8.780 8.780 8.014 0.766 RESID 96 (T): N 117.640 117.640 123.235 -5.595 RESID 96 (T): HA 4.729 4.729 4.779 -0.050 RESID 96 (T): CA 62.806 62.806 61.221 1.585 RESID 96 (T): CB 70.447 70.447 68.655 1.792 RESID 96 (T): H 7.889 7.889 8.286 -0.397 RESID 97 (V): N 127.422 127.422 123.857 3.565 RESID 97 (V): CA 60.599 60.599 58.998 1.601 RESID 97 (V): CB 31.387 31.387 33.434 -2.047 RESID 97 (V): H 9.125 9.125 8.147 0.978 RESID 98 (N): N 126.554 126.554 122.814 3.740 RESID 98 (N): HA 4.820 4.820 4.747 0.073 RESID 98 (N): CA 52.751 52.751 52.484 0.267 RESID 98 (N): CB 40.805 40.805 38.997 1.808 RESID 98 (N): H 8.990 8.990 7.961 1.029 RESID 99 (K): N 122.429 122.429 121.838 0.591 RESID 99 (K): HA 4.411 4.411 4.256 0.155 RESID 99 (K): CA 56.554 56.554 56.920 -0.367 RESID 99 (K): CB 33.122 33.122 31.171 1.951 RESID 99 (K): H 8.543 8.543 7.854 0.689 RESID 100 (T): N 119.080 119.080 119.813 -0.733 RESID 100 (T): HA 4.308 4.308 4.208 0.100 RESID 100 (T): CA 62.162 62.162 64.244 -2.082 RESID 100 (T): CB 69.881 69.881 69.201 0.680 RESID 100 (T): H 8.407 8.407 8.195 0.212 RESID 101 (D): N 123.942 123.942 120.732 3.210 RESID 101 (D): HA 4.655 4.655 4.683 -0.028 RESID 101 (D): CA 54.559 54.559 54.790 -0.231 RESID 101 (D): CB 41.111 41.111 42.036 -0.925 RESID 101 (D): H 8.561 8.561 8.105 0.456 N HA C CA CB H RESID 3 (I): 1.966 0.018 ----- -0.653 -0.459 -0.201 RESID 4 (D): 4.042 -0.131 ----- 1.110 -1.612 0.597 RESID 5 (I): 4.634 0.384 ----- -0.408 0.748 -0.167 RESID 6 (T): 5.446 0.228 ----- -0.605 1.417 0.241 RESID 7 (V): 7.103 -0.192 ----- -0.056 -0.470 0.616 RESID 8 (S): -0.215 -0.180 ----- -0.273 0.435 -0.212 RESID 9 (A): 0.237 -0.300 ----- 0.071 -0.249 0.130 RESID 10 (A): -1.554 -0.037 ----- 0.206 1.333 0.023 RESID 11 (T): -7.149 0.229 ----- -1.459 1.623 0.035 RESID 12 (L): 3.336 -0.839 ----- 0.492 0.745 0.679 RESID 13 (S): 2.830 -0.088 ----- 0.922 -0.672 0.593 RESID 14 (S): -3.506 -0.215 ----- -0.152 0.464 0.330 RESID 15 (I): -1.652 0.079 ----- 0.608 0.724 0.275 RESID 16 (S): 2.320 0.038 ----- -0.901 -0.658 0.057 RESID 17 (I): 2.014 1.026 ----- -0.707 -1.273 0.204 RESID 18 (S): -0.677 ----- ----- -0.935 1.433 0.369 RESID 19 (P): ----- 0.358 ----- -0.880 2.822 ----- RESID 20 (I): -2.075 ----- ----- 1.090 -1.817 0.117 RESID 21 (N): ----- -0.531 ----- 0.803 -1.786 ----- RESID 22 (T): -3.358 -0.035 ----- 0.435 -1.769 0.620 RESID 23 (N): -0.559 0.345 ----- -0.131 0.466 -0.259 RESID 24 (I): -2.947 0.273 ----- 0.074 0.485 -0.003 RESID 25 (N): 0.698 0.681 ----- -0.715 -1.186 -0.140 RESID 26 (T): -4.660 ----- ----- ----- ----- -0.552 RESID 27 (T): ----- 0.219 ----- 1.369 1.265 ----- RESID 28 (V): -0.331 ----- ----- 2.266 ----- 0.205 RESID 29 (S): ----- ----- ----- 0.704 0.548 ----- RESID 30 (K): 0.790 0.243 ----- 0.504 3.878 1.344 RESID 31 (Q): 3.991 -0.401 ----- 0.745 0.384 0.306 RESID 32 (F): 4.661 0.311 ----- 0.715 -0.214 -0.053 RESID 33 (F): -5.221 0.697 ----- -1.058 -0.650 1.100 RESID 34 (A): -4.134 0.387 ----- -1.484 -0.461 0.412 RESID 35 (V): 4.535 0.098 ----- 2.035 -0.400 0.377 RESID 36 (G): 7.202 ----- ----- 1.322 ----- 1.058 RESID 37 (T): 0.417 -0.045 ----- 1.988 -0.858 0.608 RESID 38 (Y): 0.953 0.557 ----- -0.449 2.039 1.135 RESID 39 (S): -2.301 -0.163 ----- 0.166 -0.246 1.049 RESID 40 (D): -1.109 0.079 ----- -1.885 -0.755 -0.483 RESID 41 (G): 0.783 ----- ----- 0.291 ----- 0.436 RESID 42 (T): 0.351 ----- ----- 2.035 -0.633 0.078 RESID 43 (K): -1.146 ----- ----- -0.854 1.894 -0.165 RESID 44 (A): -6.192 0.026 ----- -0.436 1.158 0.032 RESID 45 (D): -3.114 0.073 ----- 1.000 1.171 0.398 RESID 46 (L): 3.850 -0.108 ----- 0.052 -0.435 1.449 RESID 47 (T): 7.381 0.129 ----- ----- -0.210 0.514 RESID 48 (S): -7.374 0.127 ----- 0.653 0.857 0.373 RESID 49 (S): 1.899 0.205 ----- 0.335 1.517 -0.104 RESID 50 (V): -4.209 0.343 ----- -0.232 0.697 -0.016 RESID 51 (T): 0.209 -0.001 ----- 1.947 -0.405 0.742 RESID 52 (W): 8.002 -0.287 ----- 1.073 -1.244 1.186 RESID 53 (S): -0.724 -0.318 ----- 0.072 0.046 1.004 RESID 54 (S): -8.667 0.318 ----- -2.369 1.152 -0.127 RESID 55 (S): 5.077 0.035 ----- -0.530 -0.529 1.377 RESID 56 (N): -1.994 0.041 ----- 0.866 -0.309 -0.117 RESID 57 (Q): 4.125 0.446 ----- -0.687 0.074 0.556 RESID 58 (S): -0.604 -0.028 ----- 0.131 -0.115 0.290 RESID 59 (Q): -3.062 0.224 ----- -0.412 0.853 -1.202 RESID 60 (A): -3.967 0.453 ----- 0.853 4.014 0.681 RESID 61 (K): -1.613 0.217 ----- -1.427 0.608 0.725 RESID 62 (V): -0.901 0.201 ----- -2.057 -0.563 0.242 RESID 63 (S): -1.728 -0.395 ----- 0.136 1.215 -0.815 RESID 64 (N): 3.690 0.196 ----- 1.415 3.255 1.047 RESID 65 (A): -0.127 -0.147 ----- -0.821 -0.770 -0.270 RESID 66 (S): 1.360 ----- ----- 1.463 -0.320 0.102 RESID 67 (E): 0.931 -0.120 ----- 1.377 -0.302 0.799 RESID 68 (T): -7.348 0.306 ----- -1.784 0.936 -0.766 RESID 69 (K): 1.233 -0.196 ----- -0.628 0.618 -1.355 RESID 70 (G): 6.921 ----- ----- -0.917 ----- -0.085 RESID 71 (L): 2.909 -0.186 ----- 0.345 1.779 0.232 RESID 72 (V): -10.954 -0.193 ----- 1.482 -1.540 0.781 RESID 73 (T): 2.562 0.100 ----- 0.587 -0.109 0.970 RESID 74 (G): 4.747 ----- ----- 2.702 ----- 1.133 RESID 75 (I): 6.377 -0.170 ----- -0.838 -1.074 0.526 RESID 76 (A): 2.192 -0.380 ----- 1.754 0.692 0.872 RESID 77 (S): -5.465 -0.342 ----- -0.270 -0.123 0.014 RESID 78 (G): 2.191 ----- ----- -0.014 ----- -0.253 RESID 79 (N): -2.187 ----- ----- 1.111 1.451 -0.309 RESID 80 (P): ----- -0.076 ----- 0.855 -1.148 ----- RESID 81 (T): 0.762 0.233 ----- 0.363 -0.032 0.538 RESID 82 (I): -1.536 ----- ----- -3.382 -1.631 0.229 RESID 83 (I): -1.955 0.205 ----- 1.944 2.554 0.379 RESID 84 (A): -2.262 -1.355 ----- -0.709 -1.485 -0.281 RESID 85 (T): -3.048 0.393 ----- -0.038 1.189 -0.799 RESID 86 (Y): 6.167 -0.251 ----- 1.072 1.821 1.139 RESID 87 (G): 2.262 ----- ----- 0.696 ----- 0.241 RESID 88 (S): 2.072 -0.256 ----- 0.030 -0.119 0.337 RESID 89 (V): 2.521 -0.069 ----- 1.435 -1.395 0.294 RESID 90 (S): 0.484 1.465 ----- 0.416 0.168 0.217 RESID 91 (G): 3.950 ----- ----- 0.380 ----- 0.334 RESID 92 (N): -1.600 ----- ----- 0.021 1.544 0.357 RESID 93 (T): -1.655 0.043 ----- 1.545 -0.224 0.174 RESID 94 (I): 1.057 -0.259 ----- 1.879 -1.157 -0.329 RESID 95 (L): 2.176 -0.419 ----- 0.239 -0.815 0.766 RESID 96 (T): -5.595 -0.050 ----- 1.585 1.792 -0.397 RESID 97 (V): 3.565 ----- ----- 1.601 -2.047 0.978 RESID 98 (N): 3.740 0.073 ----- 0.267 1.808 1.029 RESID 99 (K): 0.591 0.155 ----- -0.367 1.951 0.689 RESID 100 (T): -0.733 0.100 ----- -2.082 0.680 0.212 RESID 101 (D): 3.210 -0.028 ----- -0.231 -0.925 0.456 DATA CS_STAT_INFO N RMS: 3.807 ppm Count: 95 Average Difference: -0.278 +/- 3.817 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 94 Average Difference: -0.009 +/- 0.435 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: 1.133 ppm Count: 98 Average Difference: -0.198 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 91 Average Difference: -0.263 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 95 Average Difference: -0.293 +/- 0.552 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 120.149 -0.611 RESID 2 (N): HA 4.660 4.660 4.655 0.005 RESID 2 (N): CA 53.375 53.375 53.958 -0.583 RESID 2 (N): CB 38.819 38.819 39.114 -0.295 RESID 2 (N): H 8.473 8.473 8.648 -0.175 RESID 3 (I): N 120.822 120.822 115.827 4.995 RESID 3 (I): HA 4.134 4.134 3.573 0.561 RESID 3 (I): CA 61.242 61.242 63.214 -1.972 RESID 3 (I): CB 38.795 38.795 37.281 1.514 RESID 3 (I): H 8.075 8.075 7.920 0.155 RESID 4 (D): N 124.424 124.424 121.563 2.861 RESID 4 (D): HA 4.621 4.621 4.777 -0.156 RESID 4 (D): CA 54.259 54.259 53.987 0.272 RESID 4 (D): CB 41.158 41.158 42.048 -0.890 RESID 4 (D): H 8.438 8.438 8.197 0.241 RESID 5 (I): N 121.072 121.072 123.780 -2.708 RESID 5 (I): HA 4.223 4.223 4.328 -0.105 RESID 5 (I): CA 61.492 61.492 61.851 -0.359 RESID 5 (I): CB 38.607 38.607 38.602 0.005 RESID 5 (I): H 8.142 8.142 8.652 -0.510 RESID 6 (T): N 118.243 118.243 115.600 2.643 RESID 6 (T): HA 4.278 4.278 4.536 -0.258 RESID 6 (T): CA 62.425 62.425 61.558 0.867 RESID 6 (T): CB 69.891 69.891 71.617 -1.726 RESID 6 (T): H 8.367 8.367 7.666 0.701 RESID 7 (V): N 122.730 122.730 121.745 0.985 RESID 7 (V): HA 4.105 4.105 4.354 -0.249 RESID 7 (V): CA 62.314 62.314 62.619 -0.305 RESID 7 (V): CB 32.653 32.653 32.593 0.060 RESID 7 (V): H 8.095 8.095 8.485 -0.390 RESID 8 (S): N 119.723 119.723 122.555 -2.832 RESID 8 (S): HA 4.390 4.390 4.558 -0.168 RESID 8 (S): CA 58.148 58.148 58.307 -0.160 RESID 8 (S): CB 63.988 63.988 64.196 -0.208 RESID 8 (S): H 8.352 8.352 8.803 -0.451 RESID 9 (A): N 126.516 126.516 123.715 2.801 RESID 9 (A): HA 4.264 4.264 4.009 0.255 RESID 9 (A): CA 52.201 52.201 52.804 -0.603 RESID 9 (A): CB 19.233 19.233 18.109 1.124 RESID 9 (A): H 8.365 8.365 7.991 0.374 RESID 10 (A): N 123.691 123.691 121.956 1.735 RESID 10 (A): HA 4.212 4.212 4.461 -0.249 RESID 10 (A): CA 52.361 52.361 51.712 0.649 RESID 10 (A): CB 19.534 19.534 20.134 -0.600 RESID 10 (A): H 8.342 8.342 7.977 0.365 RESID 11 (T): N 112.866 112.866 115.269 -2.403 RESID 11 (T): HA 4.609 4.609 4.513 0.096 RESID 11 (T): CA 60.251 60.251 61.730 -1.479 RESID 11 (T): CB 71.167 71.167 69.290 1.877 RESID 11 (T): H 8.547 8.547 8.422 0.125 RESID 12 (L): N 125.987 125.987 122.634 3.353 RESID 12 (L): HA 3.428 3.428 4.579 -1.151 RESID 12 (L): CA 56.216 56.216 54.335 1.881 RESID 12 (L): CB 41.294 41.294 41.577 -0.283 RESID 12 (L): H 8.832 8.832 8.013 0.819 RESID 13 (S): N 123.347 123.347 120.735 2.612 RESID 13 (S): HA 4.556 4.556 4.551 0.005 RESID 13 (S): CA 59.802 59.802 58.679 1.123 RESID 13 (S): CB 64.524 64.524 64.615 -0.091 RESID 13 (S): H 9.143 9.143 8.701 0.442 RESID 14 (S): N 112.067 112.067 115.210 -3.143 RESID 14 (S): HA 4.485 4.485 4.778 -0.293 RESID 14 (S): CA 57.767 57.767 57.941 -0.175 RESID 14 (S): CB 64.988 64.988 64.830 0.158 RESID 14 (S): H 7.901 7.901 7.533 0.368 RESID 15 (I): N 120.108 120.108 122.153 -2.045 RESID 15 (I): HA 4.651 4.651 4.493 0.158 RESID 15 (I): CA 60.360 60.360 60.603 -0.243 RESID 15 (I): CB 42.627 42.627 42.540 0.087 RESID 15 (I): H 8.611 8.611 8.303 0.308 RESID 16 (S): N 120.978 120.978 120.958 0.020 RESID 16 (S): HA 4.880 4.880 4.844 0.036 RESID 16 (S): CA 56.389 56.389 57.217 -0.828 RESID 16 (S): CB 65.628 65.628 64.564 1.064 RESID 16 (S): H 8.776 8.776 8.764 0.012 RESID 17 (I): N 125.961 125.961 125.758 0.203 RESID 17 (I): HA 5.439 5.439 4.780 0.659 RESID 17 (I): CA 59.300 59.300 60.160 -0.860 RESID 17 (I): CB 39.536 39.536 41.359 -1.823 RESID 17 (I): H 8.838 8.838 8.765 0.073 RESID 18 (S): N 122.774 122.774 120.587 2.187 RESID 18 (S): CA 55.479 55.479 56.353 -0.874 RESID 18 (S): CB 65.090 65.090 63.237 1.853 RESID 18 (S): H 9.101 9.101 8.869 0.232 RESID 19 (P): HA 4.695 4.695 4.674 0.021 RESID 19 (P): CA 61.685 61.685 62.633 -0.948 RESID 19 (P): CB 34.998 34.998 32.449 2.549 RESID 20 (I): N 117.784 117.784 120.234 -2.450 RESID 20 (I): CA 61.535 61.535 60.625 0.910 RESID 20 (I): CB 39.132 39.132 41.219 -2.087 RESID 20 (I): H 8.214 8.214 8.082 0.132 RESID 21 (N): HA 4.763 4.763 5.253 -0.490 RESID 21 (N): CA 53.566 53.566 52.328 1.238 RESID 21 (N): CB 37.531 37.531 39.300 -1.769 RESID 22 (T): N 114.787 114.787 118.018 -3.231 RESID 22 (T): HA 4.572 4.572 4.567 0.005 RESID 22 (T): CA 61.231 61.231 60.574 0.657 RESID 22 (T): CB 69.883 69.883 71.325 -1.442 RESID 22 (T): H 8.846 8.846 8.169 0.677 RESID 23 (N): N 119.957 119.957 121.253 -1.296 RESID 23 (N): HA 5.789 5.789 5.182 0.607 RESID 23 (N): CA 52.365 52.365 52.667 -0.302 RESID 23 (N): CB 41.327 41.327 40.110 1.217 RESID 23 (N): H 8.282 8.282 8.620 -0.338 RESID 24 (I): N 118.302 118.302 118.925 -0.623 RESID 24 (I): HA 4.703 4.703 4.702 0.001 RESID 24 (I): CA 59.608 59.608 59.481 0.127 RESID 24 (I): CB 42.498 42.498 42.410 0.088 RESID 24 (I): H 8.959 8.959 8.947 0.012 RESID 25 (N): N 122.659 122.659 119.884 2.775 RESID 25 (N): HA 5.523 5.523 4.946 0.577 RESID 25 (N): CA 51.274 51.274 52.188 -0.914 RESID 25 (N): CB 39.186 39.186 41.180 -1.994 RESID 25 (N): H 8.376 8.376 8.456 -0.080 RESID 26 (T): N 108.598 108.598 113.149 -4.551 RESID 26 (T): H 8.169 8.169 8.721 -0.552 RESID 27 (T): HA 4.227 4.227 4.368 -0.141 RESID 27 (T): CA 64.696 64.696 62.486 2.210 RESID 27 (T): CB 69.914 69.914 69.494 0.420 RESID 28 (V): N 124.010 124.010 124.867 -0.857 RESID 28 (V): CA 62.525 62.525 61.008 1.517 RESID 28 (V): H 7.933 7.933 8.298 -0.365 RESID 29 (S): CA 58.052 58.052 57.341 0.711 RESID 29 (S): CB 65.012 65.012 64.912 0.100 RESID 30 (K): N 124.031 124.031 124.143 -0.112 RESID 30 (K): HA 4.499 4.499 4.483 0.016 RESID 30 (K): CA 54.855 54.855 54.700 0.154 RESID 30 (K): CB 37.337 37.337 33.453 3.884 RESID 30 (K): H 9.362 9.362 8.350 1.012 RESID 31 (Q): N 128.579 128.579 125.522 3.057 RESID 31 (Q): HA 3.689 3.689 4.512 -0.823 RESID 31 (Q): CA 56.068 56.068 54.474 1.594 RESID 31 (Q): CB 29.300 29.300 28.929 0.371 RESID 31 (Q): H 8.720 8.720 8.599 0.121 RESID 32 (F): N 128.404 128.404 123.165 5.239 RESID 32 (F): HA 4.988 4.988 4.582 0.406 RESID 32 (F): CA 56.319 56.319 55.274 1.045 RESID 32 (F): CB 40.843 40.843 40.748 0.095 RESID 32 (F): H 7.734 7.734 8.196 -0.462 RESID 33 (F): N 114.574 114.574 119.343 -4.769 RESID 33 (F): HA 5.519 5.519 4.530 0.989 RESID 33 (F): CA 56.219 56.219 56.928 -0.709 RESID 33 (F): CB 42.799 42.799 42.737 0.062 RESID 33 (F): H 9.350 9.350 8.068 1.282 RESID 34 (A): N 123.237 123.237 125.301 -2.064 RESID 34 (A): HA 5.189 5.189 5.162 0.027 RESID 34 (A): CA 49.865 49.865 51.043 -1.178 RESID 34 (A): CB 21.831 21.831 22.300 -0.469 RESID 34 (A): H 8.928 8.928 8.499 0.429 RESID 35 (V): N 122.872 122.872 119.671 3.201 RESID 35 (V): HA 4.657 4.657 4.767 -0.110 RESID 35 (V): CA 61.179 61.179 59.531 1.648 RESID 35 (V): CB 34.218 34.218 33.576 0.642 RESID 35 (V): H 8.943 8.943 8.699 0.244 RESID 36 (G): N 118.442 118.442 114.000 4.442 RESID 36 (G): CA 45.108 45.108 43.595 1.513 RESID 36 (G): H 9.840 9.840 8.917 0.923 RESID 37 (T): N 119.684 119.684 122.811 -3.127 RESID 37 (T): HA 5.021 5.021 4.985 0.036 RESID 37 (T): CA 62.439 62.439 61.249 1.190 RESID 37 (T): CB 69.781 69.781 70.376 -0.595 RESID 37 (T): H 8.624 8.624 8.146 0.478 RESID 38 (Y): N 126.765 126.765 126.577 0.188 RESID 38 (Y): HA 4.995 4.995 4.851 0.144 RESID 38 (Y): CA 58.011 58.011 57.088 0.923 RESID 38 (Y): CB 40.909 40.909 38.501 2.408 RESID 38 (Y): H 9.401 9.401 8.041 1.360 RESID 39 (S): N 118.044 118.044 117.757 0.287 RESID 39 (S): HA 4.083 4.083 4.258 -0.175 RESID 39 (S): CA 61.367 61.367 60.290 1.077 RESID 39 (S): CB 62.722 62.722 63.043 -0.321 RESID 39 (S): H 9.725 9.725 8.544 1.181 RESID 40 (D): N 119.583 119.583 118.439 1.144 RESID 40 (D): HA 4.713 4.713 4.626 0.087 RESID 40 (D): CA 52.738 52.738 54.577 -1.839 RESID 40 (D): CB 40.537 40.537 40.913 -0.376 RESID 40 (D): H 7.716 7.716 8.287 -0.571 RESID 41 (G): N 108.650 108.650 109.074 -0.424 RESID 41 (G): CA 45.276 45.276 45.086 0.190 RESID 41 (G): H 8.417 8.417 8.039 0.378 RESID 42 (T): N 113.772 113.772 112.280 1.492 RESID 42 (T): CA 62.967 62.967 60.474 2.493 RESID 42 (T): CB 71.053 71.053 72.006 -0.953 RESID 42 (T): H 7.892 7.892 7.764 0.128 RESID 43 (K): N 118.360 118.360 121.189 -2.829 RESID 43 (K): CA 54.610 54.610 55.663 -1.053 RESID 43 (K): CB 36.729 36.729 35.077 1.652 RESID 43 (K): H 8.356 8.356 8.453 -0.097 RESID 44 (A): N 121.532 121.532 128.085 -6.553 RESID 44 (A): HA 4.639 4.639 4.630 0.009 RESID 44 (A): CA 51.411 51.411 51.266 0.145 RESID 44 (A): CB 23.598 23.598 22.119 1.480 RESID 44 (A): H 8.890 8.890 8.609 0.281 RESID 45 (D): N 121.587 121.587 122.811 -1.224 RESID 45 (D): HA 4.805 4.805 4.710 0.095 RESID 45 (D): CA 55.272 55.272 53.589 1.683 RESID 45 (D): CB 40.881 40.881 39.102 1.779 RESID 45 (D): H 8.961 8.961 8.512 0.449 RESID 46 (L): N 128.252 128.252 124.315 3.937 RESID 46 (L): HA 4.838 4.838 5.143 -0.305 RESID 46 (L): CA 53.603 53.603 53.939 -0.336 RESID 46 (L): CB 43.920 43.920 43.026 0.894 RESID 46 (L): H 9.214 9.214 8.083 1.131 RESID 47 (T): N 122.416 122.416 116.674 5.742 RESID 47 (T): HA 4.498 4.498 4.504 -0.006 RESID 47 (T): CB 69.413 69.413 69.986 -0.572 RESID 47 (T): H 8.986 8.986 8.641 0.345 RESID 48 (S): N 109.841 109.841 118.043 -8.202 RESID 48 (S): HA 4.477 4.477 4.487 -0.010 RESID 48 (S): CA 60.134 60.134 60.478 -0.344 RESID 48 (S): CB 63.846 63.846 62.973 0.873 RESID 48 (S): H 8.735 8.735 8.690 0.045 RESID 49 (S): N 116.988 116.988 113.941 3.047 RESID 49 (S): HA 4.694 4.694 4.186 0.508 RESID 49 (S): CA 59.965 59.965 59.432 0.533 RESID 49 (S): CB 64.972 64.972 62.955 2.017 RESID 49 (S): H 8.066 8.066 8.213 -0.147 RESID 50 (V): N 113.701 113.701 120.473 -6.772 RESID 50 (V): HA 4.299 4.299 3.692 0.607 RESID 50 (V): CA 61.079 61.079 60.880 0.199 RESID 50 (V): CB 32.172 32.172 32.084 0.088 RESID 50 (V): H 7.481 7.481 7.251 0.230 RESID 51 (T): N 116.116 116.116 120.769 -4.653 RESID 51 (T): HA 4.510 4.510 4.466 0.044 RESID 51 (T): CA 62.575 62.575 61.163 1.412 RESID 51 (T): CB 70.008 70.008 69.575 0.433 RESID 51 (T): H 8.998 8.998 8.314 0.684 RESID 52 (W): N 133.471 133.471 126.241 7.230 RESID 52 (W): HA 5.366 5.366 5.277 0.089 RESID 52 (W): CA 56.750 56.750 56.683 0.067 RESID 52 (W): CB 31.469 31.469 31.861 -0.392 RESID 52 (W): H 9.640 9.640 8.581 1.059 RESID 53 (S): N 116.986 116.986 119.277 -2.291 RESID 53 (S): HA 4.593 4.593 4.906 -0.313 RESID 53 (S): CA 58.025 58.025 57.655 0.370 RESID 53 (S): CB 65.888 65.888 66.124 -0.236 RESID 53 (S): H 9.980 9.980 8.800 1.180 RESID 54 (S): N 112.794 112.794 119.389 -6.595 RESID 54 (S): HA 5.508 5.508 5.183 0.325 RESID 54 (S): CA 53.568 53.568 56.281 -2.713 RESID 54 (S): CB 66.245 66.245 65.256 0.989 RESID 54 (S): H 8.566 8.566 8.701 -0.135 RESID 55 (S): N 122.420 122.420 117.921 4.499 RESID 55 (S): HA 4.235 4.235 4.290 -0.055 RESID 55 (S): CA 60.526 60.526 60.738 -0.212 RESID 55 (S): CB 62.670 62.670 63.583 -0.913 RESID 55 (S): H 9.679 9.679 8.856 0.823 RESID 56 (N): N 118.092 118.092 118.332 -0.240 RESID 56 (N): HA 4.724 4.724 4.848 -0.124 RESID 56 (N): CA 53.583 53.583 52.573 1.010 RESID 56 (N): CB 37.883 37.883 39.657 -1.774 RESID 56 (N): H 7.992 7.992 7.859 0.133 RESID 57 (Q): N 126.746 126.746 122.380 4.366 RESID 57 (Q): HA 4.517 4.517 4.158 0.359 RESID 57 (Q): CA 57.680 57.680 59.037 -1.357 RESID 57 (Q): CB 28.794 28.794 28.892 -0.098 RESID 57 (Q): H 9.367 9.367 8.806 0.561 RESID 58 (S): N 113.148 113.148 116.173 -3.025 RESID 58 (S): HA 4.302 4.302 4.267 0.035 RESID 58 (S): CA 60.091 60.091 60.529 -0.438 RESID 58 (S): CB 63.026 63.026 62.821 0.205 RESID 58 (S): H 8.203 8.203 8.351 -0.148 RESID 59 (Q): N 116.425 116.425 117.554 -1.129 RESID 59 (Q): HA 4.542 4.542 4.318 0.224 RESID 59 (Q): CA 56.180 56.180 55.856 0.324 RESID 59 (Q): CB 29.623 29.623 27.946 1.677 RESID 59 (Q): H 7.278 7.278 8.357 -1.079 RESID 60 (A): N 119.214 119.214 123.789 -4.575 RESID 60 (A): HA 4.904 4.904 4.397 0.507 RESID 60 (A): CA 52.361 52.361 51.386 0.975 RESID 60 (A): CB 22.074 22.074 17.991 4.083 RESID 60 (A): H 8.139 8.139 7.240 0.899 RESID 61 (K): N 120.692 120.692 121.469 -0.777 RESID 61 (K): HA 4.875 4.875 4.565 0.310 RESID 61 (K): CA 53.804 53.804 55.083 -1.279 RESID 61 (K): CB 36.105 36.105 35.241 0.864 RESID 61 (K): H 8.392 8.392 7.576 0.816 RESID 62 (V): N 118.353 118.353 118.490 -0.137 RESID 62 (V): HA 4.934 4.934 4.650 0.284 RESID 62 (V): CA 58.065 58.065 59.292 -1.227 RESID 62 (V): CB 34.564 34.564 34.050 0.514 RESID 62 (V): H 8.724 8.724 8.217 0.507 RESID 63 (S): N 119.944 119.944 118.330 1.614 RESID 63 (S): HA 4.346 4.346 4.404 -0.058 RESID 63 (S): CA 57.530 57.530 57.158 0.371 RESID 63 (S): CB 63.859 63.859 62.872 0.987 RESID 63 (S): H 7.860 7.860 8.327 -0.467 RESID 64 (N): N 124.532 124.532 118.204 6.328 RESID 64 (N): HA 5.246 5.246 4.511 0.735 RESID 64 (N): CA 53.380 53.380 52.915 0.465 RESID 64 (N): CB 41.513 41.513 36.745 4.768 RESID 64 (N): H 9.151 9.151 7.887 1.264 RESID 65 (A): N 126.870 126.870 127.457 -0.587 RESID 65 (A): HA 4.309 4.309 4.603 -0.294 RESID 65 (A): CA 52.330 52.330 53.014 -0.684 RESID 65 (A): CB 18.544 18.544 19.693 -1.149 RESID 65 (A): H 8.115 8.115 8.074 0.041 RESID 66 (S): N 116.292 116.292 115.060 1.232 RESID 66 (S): CA 62.570 62.570 59.376 3.195 RESID 66 (S): CB 63.073 63.073 63.618 -0.545 RESID 66 (S): H 8.743 8.743 8.330 0.413 RESID 67 (E): N 117.021 117.021 117.147 -0.126 RESID 67 (E): HA 4.216 4.216 4.099 0.117 RESID 67 (E): CA 58.873 58.873 58.092 0.781 RESID 67 (E): CB 29.559 29.559 28.957 0.602 RESID 67 (E): H 9.186 9.186 8.754 0.432 RESID 68 (T): N 107.110 107.110 105.201 1.909 RESID 68 (T): HA 4.796 4.796 4.671 0.125 RESID 68 (T): CA 59.162 59.162 61.483 -2.321 RESID 68 (T): CB 69.331 69.331 70.062 -0.731 RESID 68 (T): H 7.369 7.369 8.092 -0.723 RESID 69 (K): N 122.826 122.826 120.685 2.141 RESID 69 (K): HA 3.669 3.669 4.260 -0.591 RESID 69 (K): CA 58.248 58.248 57.005 1.243 RESID 69 (K): CB 33.057 33.057 33.316 -0.259 RESID 69 (K): H 6.924 6.924 7.668 -0.744 RESID 70 (G): N 111.617 111.617 105.154 6.463 RESID 70 (G): CA 44.445 44.445 45.384 -0.939 RESID 70 (G): H 7.947 7.947 8.496 -0.549 RESID 71 (L): N 120.786 120.786 117.098 3.688 RESID 71 (L): HA 4.052 4.052 4.451 -0.399 RESID 71 (L): CA 55.592 55.592 55.908 -0.316 RESID 71 (L): CB 43.108 43.108 42.008 1.099 RESID 71 (L): H 7.782 7.782 7.246 0.536 RESID 72 (V): N 107.012 107.012 121.996 -14.984 RESID 72 (V): HA 4.631 4.631 4.889 -0.258 RESID 72 (V): CA 61.518 61.518 59.955 1.563 RESID 72 (V): CB 32.751 32.751 35.041 -2.290 RESID 72 (V): H 8.972 8.972 8.440 0.532 RESID 73 (T): N 121.860 121.860 124.243 -2.383 RESID 73 (T): HA 4.764 4.764 4.677 0.087 RESID 73 (T): CA 61.299 61.299 61.021 0.278 RESID 73 (T): CB 71.624 71.624 71.914 -0.290 RESID 73 (T): H 8.939 8.939 8.105 0.834 RESID 74 (G): N 114.171 114.171 109.341 4.830 RESID 74 (G): CA 46.346 46.346 43.593 2.753 RESID 74 (G): H 9.194 9.194 8.162 1.032 RESID 75 (I): N 126.338 126.338 118.951 7.387 RESID 75 (I): HA 4.117 4.117 4.241 -0.124 RESID 75 (I): CA 61.735 61.735 60.394 1.341 RESID 75 (I): CB 38.859 38.859 38.894 -0.035 RESID 75 (I): H 8.910 8.910 8.035 0.875 RESID 76 (A): N 122.268 122.268 118.930 3.338 RESID 76 (A): HA 4.391 4.391 4.586 -0.195 RESID 76 (A): CA 51.898 51.898 50.436 1.462 RESID 76 (A): CB 21.985 21.985 21.355 0.630 RESID 76 (A): H 8.410 8.410 7.420 0.990 RESID 77 (S): N 110.536 110.536 115.495 -4.959 RESID 77 (S): HA 3.998 3.998 4.239 -0.241 RESID 77 (S): CA 58.637 58.637 59.449 -0.812 RESID 77 (S): CB 64.148 64.148 64.306 -0.158 RESID 77 (S): H 8.086 8.086 8.185 -0.099 RESID 78 (G): N 108.428 108.428 106.550 1.878 RESID 78 (G): CA 44.544 44.544 44.494 0.050 RESID 78 (G): H 8.051 8.051 8.442 -0.391 RESID 79 (N): N 116.152 116.152 118.802 -2.650 RESID 79 (N): CA 51.395 51.395 50.830 0.565 RESID 79 (N): CB 39.858 39.858 38.719 1.139 RESID 79 (N): H 8.222 8.222 8.445 -0.223 RESID 80 (P): HA 4.433 4.433 4.697 -0.264 RESID 80 (P): CA 63.499 63.499 63.022 0.478 RESID 80 (P): CB 32.002 32.002 32.840 -0.838 RESID 81 (T): N 115.077 115.077 115.737 -0.660 RESID 81 (T): HA 4.838 4.838 4.644 0.194 RESID 81 (T): CA 61.792 61.792 60.854 0.938 RESID 81 (T): CB 70.635 70.635 70.356 0.279 RESID 81 (T): H 8.754 8.754 8.127 0.627 RESID 82 (I): N 126.538 126.538 127.469 -0.931 RESID 82 (I): CA 57.728 57.728 61.538 -3.810 RESID 82 (I): CB 36.731 36.731 37.898 -1.167 RESID 82 (I): H 8.986 8.986 8.705 0.281 RESID 83 (I): N 126.649 126.649 128.965 -2.316 RESID 83 (I): HA 4.642 4.642 4.751 -0.109 RESID 83 (I): CA 60.636 60.636 58.222 2.414 RESID 83 (I): CB 40.952 40.952 38.467 2.485 RESID 83 (I): H 8.973 8.973 8.630 0.343 RESID 84 (A): N 126.429 126.429 130.586 -4.157 RESID 84 (A): HA 4.495 4.495 5.331 -0.836 RESID 84 (A): CA 49.741 49.741 49.748 -0.007 RESID 84 (A): CB 21.444 21.444 21.691 -0.247 RESID 84 (A): H 8.423 8.423 8.744 -0.321 RESID 85 (T): N 116.628 116.628 120.428 -3.800 RESID 85 (T): HA 4.819 4.819 4.621 0.198 RESID 85 (T): CA 61.556 61.556 61.407 0.148 RESID 85 (T): CB 71.694 71.694 70.760 0.935 RESID 85 (T): H 8.147 8.147 8.700 -0.553 RESID 86 (Y): N 127.831 127.831 127.845 -0.014 RESID 86 (Y): HA 4.601 4.601 4.672 -0.071 RESID 86 (Y): CA 57.703 57.703 57.852 -0.149 RESID 86 (Y): CB 40.488 40.488 40.796 -0.308 RESID 86 (Y): H 9.123 9.123 8.214 0.909 RESID 87 (G): N 118.193 118.193 115.551 2.642 RESID 87 (G): CA 47.004 47.004 46.331 0.673 RESID 87 (G): H 8.760 8.760 8.489 0.271 RESID 88 (S): N 121.951 121.951 119.357 2.594 RESID 88 (S): HA 4.339 4.339 4.587 -0.248 RESID 88 (S): CA 58.673 58.673 58.499 0.174 RESID 88 (S): CB 63.569 63.569 64.282 -0.713 RESID 88 (S): H 8.768 8.768 8.430 0.338 RESID 89 (V): N 124.193 124.193 121.513 2.680 RESID 89 (V): HA 4.235 4.235 4.257 -0.022 RESID 89 (V): CA 61.891 61.891 61.535 0.356 RESID 89 (V): CB 33.106 33.106 34.780 -1.674 RESID 89 (V): H 7.860 7.860 7.505 0.355 RESID 90 (S): N 118.986 118.986 119.342 -0.356 RESID 90 (S): HA 5.503 5.503 5.089 0.414 RESID 90 (S): CA 56.541 56.541 56.534 0.007 RESID 90 (S): CB 66.805 66.805 66.852 -0.047 RESID 90 (S): H 8.523 8.523 8.416 0.107 RESID 91 (G): N 111.324 111.324 106.456 4.868 RESID 91 (G): CA 44.248 44.248 43.843 0.405 RESID 91 (G): H 8.961 8.961 8.419 0.542 RESID 92 (N): N 114.845 114.845 118.570 -3.725 RESID 92 (N): CA 52.858 52.858 51.887 0.971 RESID 92 (N): CB 43.278 43.278 41.831 1.447 RESID 92 (N): H 8.730 8.730 8.277 0.453 RESID 93 (T): N 114.421 114.421 117.596 -3.175 RESID 93 (T): HA 4.659 4.659 4.712 -0.053 RESID 93 (T): CA 61.877 61.877 61.821 0.056 RESID 93 (T): CB 70.809 70.809 71.353 -0.544 RESID 93 (T): H 8.917 8.917 8.803 0.114 RESID 94 (I): N 125.766 125.766 123.100 2.666 RESID 94 (I): HA 4.539 4.539 4.669 -0.130 RESID 94 (I): CA 61.434 61.434 59.740 1.694 RESID 94 (I): CB 39.229 39.229 39.913 -0.684 RESID 94 (I): H 8.012 8.012 8.670 -0.658 RESID 95 (L): N 129.200 129.200 127.378 1.822 RESID 95 (L): HA 4.679 4.679 5.151 -0.472 RESID 95 (L): CA 53.767 53.767 53.627 0.140 RESID 95 (L): CB 45.660 45.660 46.419 -0.759 RESID 95 (L): H 8.780 8.780 8.027 0.753 RESID 96 (T): N 117.640 117.640 123.327 -5.687 RESID 96 (T): HA 4.729 4.729 4.603 0.126 RESID 96 (T): CA 62.806 62.806 61.823 0.983 RESID 96 (T): CB 70.447 70.447 68.843 1.604 RESID 96 (T): H 7.889 7.889 8.228 -0.339 RESID 97 (V): N 127.422 127.422 123.912 3.510 RESID 97 (V): CA 60.599 60.599 59.052 1.547 RESID 97 (V): CB 31.387 31.387 33.151 -1.764 RESID 97 (V): H 9.125 9.125 7.960 1.165 RESID 98 (N): N 126.554 126.554 122.079 4.475 RESID 98 (N): HA 4.820 4.820 4.817 0.003 RESID 98 (N): CA 52.751 52.751 52.521 0.230 RESID 98 (N): CB 40.805 40.805 39.124 1.681 RESID 98 (N): H 8.990 8.990 8.045 0.945 RESID 99 (K): N 122.429 122.429 122.255 0.174 RESID 99 (K): HA 4.411 4.411 4.223 0.188 RESID 99 (K): CA 56.554 56.554 57.668 -1.114 RESID 99 (K): CB 33.122 33.122 31.041 2.081 RESID 99 (K): H 8.543 8.543 8.082 0.461 RESID 100 (T): N 119.080 119.080 118.295 0.785 RESID 100 (T): HA 4.308 4.308 4.342 -0.034 RESID 100 (T): CA 62.162 62.162 62.793 -0.631 RESID 100 (T): CB 69.881 69.881 70.018 -0.137 RESID 100 (T): H 8.407 8.407 8.216 0.191 RESID 101 (D): N 123.942 123.942 125.242 -1.300 RESID 101 (D): HA 4.655 4.655 4.668 -0.013 RESID 101 (D): CA 54.559 54.559 54.636 -0.077 RESID 101 (D): CB 41.111 41.111 41.469 -0.359 RESID 101 (D): H 8.561 8.561 8.168 0.393 N HA C CA CB H RESID 3 (I): 4.995 0.561 ----- -1.972 1.514 0.155 RESID 4 (D): 2.861 -0.156 ----- 0.272 -0.890 0.241 RESID 5 (I): -2.708 -0.105 ----- -0.359 0.005 -0.510 RESID 6 (T): 2.643 -0.258 ----- 0.867 -1.726 0.701 RESID 7 (V): 0.985 -0.249 ----- -0.305 0.060 -0.390 RESID 8 (S): -2.832 -0.168 ----- -0.160 -0.208 -0.451 RESID 9 (A): 2.801 0.255 ----- -0.603 1.124 0.374 RESID 10 (A): 1.735 -0.249 ----- 0.649 -0.600 0.365 RESID 11 (T): -2.403 0.096 ----- -1.479 1.877 0.125 RESID 12 (L): 3.353 -1.151 ----- 1.881 -0.283 0.819 RESID 13 (S): 2.612 0.005 ----- 1.123 -0.091 0.442 RESID 14 (S): -3.143 -0.293 ----- -0.175 0.158 0.368 RESID 15 (I): -2.045 0.158 ----- -0.243 0.087 0.308 RESID 16 (S): 0.020 0.036 ----- -0.828 1.064 0.012 RESID 17 (I): 0.203 0.659 ----- -0.860 -1.823 0.073 RESID 18 (S): 2.187 ----- ----- -0.874 1.853 0.232 RESID 19 (P): ----- 0.021 ----- -0.948 2.549 ----- RESID 20 (I): -2.450 ----- ----- 0.910 -2.087 0.132 RESID 21 (N): ----- -0.490 ----- 1.238 -1.769 ----- RESID 22 (T): -3.231 0.005 ----- 0.657 -1.442 0.677 RESID 23 (N): -1.296 0.607 ----- -0.302 1.217 -0.338 RESID 24 (I): -0.623 0.001 ----- 0.127 0.088 0.012 RESID 25 (N): 2.775 0.577 ----- -0.914 -1.994 -0.080 RESID 26 (T): -4.551 ----- ----- ----- ----- -0.552 RESID 27 (T): ----- -0.141 ----- 2.210 0.420 ----- RESID 28 (V): -0.857 ----- ----- 1.517 ----- -0.365 RESID 29 (S): ----- ----- ----- 0.711 0.100 ----- RESID 30 (K): -0.112 0.016 ----- 0.154 3.884 1.012 RESID 31 (Q): 3.057 -0.823 ----- 1.594 0.371 0.121 RESID 32 (F): 5.239 0.406 ----- 1.045 0.095 -0.462 RESID 33 (F): -4.769 0.989 ----- -0.709 0.062 1.282 RESID 34 (A): -2.064 0.027 ----- -1.178 -0.469 0.429 RESID 35 (V): 3.201 -0.110 ----- 1.648 0.642 0.244 RESID 36 (G): 4.442 ----- ----- 1.513 ----- 0.923 RESID 37 (T): -3.127 0.036 ----- 1.190 -0.595 0.478 RESID 38 (Y): 0.188 0.144 ----- 0.923 2.408 1.360 RESID 39 (S): 0.287 -0.175 ----- 1.077 -0.321 1.181 RESID 40 (D): 1.144 0.087 ----- -1.839 -0.376 -0.571 RESID 41 (G): -0.424 ----- ----- 0.190 ----- 0.378 RESID 42 (T): 1.492 ----- ----- 2.493 -0.953 0.128 RESID 43 (K): -2.829 ----- ----- -1.053 1.652 -0.097 RESID 44 (A): -6.553 0.009 ----- 0.145 1.480 0.281 RESID 45 (D): -1.224 0.095 ----- 1.683 1.779 0.449 RESID 46 (L): 3.937 -0.305 ----- -0.336 0.894 1.131 RESID 47 (T): 5.742 -0.006 ----- ----- -0.572 0.345 RESID 48 (S): -8.202 -0.010 ----- -0.344 0.873 0.045 RESID 49 (S): 3.047 0.508 ----- 0.533 2.017 -0.147 RESID 50 (V): -6.772 0.607 ----- 0.199 0.088 0.230 RESID 51 (T): -4.653 0.044 ----- 1.412 0.433 0.684 RESID 52 (W): 7.230 0.089 ----- 0.067 -0.392 1.059 RESID 53 (S): -2.291 -0.313 ----- 0.370 -0.236 1.180 RESID 54 (S): -6.595 0.325 ----- -2.713 0.989 -0.135 RESID 55 (S): 4.499 -0.055 ----- -0.212 -0.913 0.823 RESID 56 (N): -0.240 -0.124 ----- 1.010 -1.774 0.133 RESID 57 (Q): 4.366 0.359 ----- -1.357 -0.098 0.561 RESID 58 (S): -3.025 0.035 ----- -0.438 0.205 -0.148 RESID 59 (Q): -1.129 0.224 ----- 0.324 1.677 -1.079 RESID 60 (A): -4.575 0.507 ----- 0.975 4.083 0.899 RESID 61 (K): -0.777 0.310 ----- -1.279 0.864 0.816 RESID 62 (V): -0.137 0.284 ----- -1.227 0.514 0.507 RESID 63 (S): 1.614 -0.058 ----- 0.371 0.987 -0.467 RESID 64 (N): 6.328 0.735 ----- 0.465 4.768 1.264 RESID 65 (A): -0.587 -0.294 ----- -0.684 -1.149 0.041 RESID 66 (S): 1.232 ----- ----- 3.195 -0.545 0.413 RESID 67 (E): -0.126 0.117 ----- 0.781 0.602 0.432 RESID 68 (T): 1.909 0.125 ----- -2.321 -0.731 -0.723 RESID 69 (K): 2.141 -0.591 ----- 1.243 -0.259 -0.744 RESID 70 (G): 6.463 ----- ----- -0.939 ----- -0.549 RESID 71 (L): 3.688 -0.399 ----- -0.316 1.099 0.536 RESID 72 (V): -14.984 -0.258 ----- 1.563 -2.290 0.532 RESID 73 (T): -2.383 0.087 ----- 0.278 -0.290 0.834 RESID 74 (G): 4.830 ----- ----- 2.753 ----- 1.032 RESID 75 (I): 7.387 -0.124 ----- 1.341 -0.035 0.875 RESID 76 (A): 3.338 -0.195 ----- 1.462 0.630 0.990 RESID 77 (S): -4.959 -0.241 ----- -0.812 -0.158 -0.099 RESID 78 (G): 1.878 ----- ----- 0.050 ----- -0.391 RESID 79 (N): -2.650 ----- ----- 0.565 1.139 -0.223 RESID 80 (P): ----- -0.264 ----- 0.478 -0.838 ----- RESID 81 (T): -0.660 0.194 ----- 0.938 0.279 0.627 RESID 82 (I): -0.931 ----- ----- -3.810 -1.167 0.281 RESID 83 (I): -2.316 -0.109 ----- 2.414 2.485 0.343 RESID 84 (A): -4.157 -0.836 ----- -0.007 -0.247 -0.321 RESID 85 (T): -3.800 0.198 ----- 0.148 0.935 -0.553 RESID 86 (Y): -0.014 -0.071 ----- -0.149 -0.308 0.909 RESID 87 (G): 2.642 ----- ----- 0.673 ----- 0.271 RESID 88 (S): 2.594 -0.248 ----- 0.174 -0.713 0.338 RESID 89 (V): 2.680 -0.022 ----- 0.356 -1.674 0.355 RESID 90 (S): -0.356 0.414 ----- 0.007 -0.047 0.107 RESID 91 (G): 4.868 ----- ----- 0.405 ----- 0.542 RESID 92 (N): -3.725 ----- ----- 0.971 1.447 0.453 RESID 93 (T): -3.175 -0.053 ----- 0.056 -0.544 0.114 RESID 94 (I): 2.666 -0.130 ----- 1.694 -0.684 -0.658 RESID 95 (L): 1.822 -0.472 ----- 0.140 -0.759 0.753 RESID 96 (T): -5.687 0.126 ----- 0.983 1.604 -0.339 RESID 97 (V): 3.510 ----- ----- 1.547 -1.764 1.165 RESID 98 (N): 4.475 0.003 ----- 0.230 1.681 0.945 RESID 99 (K): 0.174 0.188 ----- -1.114 2.081 0.461 RESID 100 (T): 0.785 -0.034 ----- -0.631 -0.137 0.191 RESID 101 (D): -1.300 -0.013 ----- -0.077 -0.359 0.393 DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 95 Average Difference: -0.042 +/- 3.761 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 94 Average Difference: 0.014 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 98 Average Difference: -0.223 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 91 Average Difference: -0.245 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 95 Average Difference: -0.277 +/- 0.539 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 121.425 -1.887 RESID 2 (N): HA 4.660 4.660 4.994 -0.334 RESID 2 (N): CA 53.375 53.375 52.795 0.580 RESID 2 (N): CB 38.819 38.819 39.303 -0.484 RESID 2 (N): H 8.473 8.473 8.408 0.065 RESID 3 (I): N 120.822 120.822 118.207 2.615 RESID 3 (I): HA 4.134 4.134 4.194 -0.060 RESID 3 (I): CA 61.242 61.242 62.257 -1.015 RESID 3 (I): CB 38.795 38.795 38.703 0.092 RESID 3 (I): H 8.075 8.075 8.582 -0.507 RESID 4 (D): N 124.424 124.424 120.070 4.354 RESID 4 (D): HA 4.621 4.621 4.902 -0.281 RESID 4 (D): CA 54.259 54.259 53.962 0.296 RESID 4 (D): CB 41.158 41.158 42.945 -1.787 RESID 4 (D): H 8.438 8.438 8.039 0.399 RESID 5 (I): N 121.072 121.072 118.183 2.889 RESID 5 (I): HA 4.223 4.223 4.586 -0.363 RESID 5 (I): CA 61.492 61.492 61.461 0.031 RESID 5 (I): CB 38.607 38.607 39.415 -0.808 RESID 5 (I): H 8.142 8.142 8.357 -0.215 RESID 6 (T): N 118.243 118.243 117.409 0.834 RESID 6 (T): HA 4.278 4.278 4.582 -0.304 RESID 6 (T): CA 62.425 62.425 61.390 1.035 RESID 6 (T): CB 69.891 69.891 69.855 0.036 RESID 6 (T): H 8.367 8.367 8.014 0.353 RESID 7 (V): N 122.730 122.730 120.942 1.788 RESID 7 (V): HA 4.105 4.105 4.375 -0.270 RESID 7 (V): CA 62.314 62.314 61.248 1.065 RESID 7 (V): CB 32.653 32.653 33.951 -1.298 RESID 7 (V): H 8.095 8.095 8.276 -0.181 RESID 8 (S): N 119.723 119.723 123.257 -3.534 RESID 8 (S): HA 4.390 4.390 4.454 -0.064 RESID 8 (S): CA 58.148 58.148 58.211 -0.063 RESID 8 (S): CB 63.988 63.988 63.634 0.354 RESID 8 (S): H 8.352 8.352 8.865 -0.513 RESID 9 (A): N 126.516 126.516 123.402 3.114 RESID 9 (A): HA 4.264 4.264 4.041 0.223 RESID 9 (A): CA 52.201 52.201 52.435 -0.235 RESID 9 (A): CB 19.233 19.233 18.413 0.820 RESID 9 (A): H 8.365 8.365 7.749 0.616 RESID 10 (A): N 123.691 123.691 120.037 3.654 RESID 10 (A): HA 4.212 4.212 4.042 0.170 RESID 10 (A): CA 52.361 52.361 53.016 -0.655 RESID 10 (A): CB 19.534 19.534 18.473 1.061 RESID 10 (A): H 8.342 8.342 8.366 -0.024 RESID 11 (T): N 112.866 112.866 109.780 3.086 RESID 11 (T): HA 4.609 4.609 4.419 0.190 RESID 11 (T): CA 60.251 60.251 62.208 -1.957 RESID 11 (T): CB 71.167 71.167 70.274 0.893 RESID 11 (T): H 8.547 8.547 7.822 0.725 RESID 12 (L): N 125.987 125.987 119.201 6.786 RESID 12 (L): HA 3.428 3.428 4.497 -1.069 RESID 12 (L): CA 56.216 56.216 53.283 2.933 RESID 12 (L): CB 41.294 41.294 42.453 -1.159 RESID 12 (L): H 8.832 8.832 7.337 1.495 RESID 13 (S): N 123.347 123.347 118.743 4.604 RESID 13 (S): HA 4.556 4.556 4.544 0.012 RESID 13 (S): CA 59.802 59.802 58.645 1.157 RESID 13 (S): CB 64.524 64.524 65.052 -0.528 RESID 13 (S): H 9.143 9.143 8.194 0.949 RESID 14 (S): N 112.067 112.067 116.082 -4.015 RESID 14 (S): HA 4.485 4.485 4.742 -0.257 RESID 14 (S): CA 57.767 57.767 57.599 0.168 RESID 14 (S): CB 64.988 64.988 66.198 -1.210 RESID 14 (S): H 7.901 7.901 7.565 0.336 RESID 15 (I): N 120.108 120.108 120.999 -0.891 RESID 15 (I): HA 4.651 4.651 4.816 -0.165 RESID 15 (I): CA 60.360 60.360 59.102 1.258 RESID 15 (I): CB 42.627 42.627 41.357 1.270 RESID 15 (I): H 8.611 8.611 8.367 0.244 RESID 16 (S): N 120.978 120.978 120.263 0.715 RESID 16 (S): HA 4.880 4.880 4.834 0.046 RESID 16 (S): CA 56.389 56.389 56.959 -0.570 RESID 16 (S): CB 65.628 65.628 64.680 0.948 RESID 16 (S): H 8.776 8.776 8.869 -0.093 RESID 17 (I): N 125.961 125.961 124.460 1.501 RESID 17 (I): HA 5.439 5.439 5.057 0.382 RESID 17 (I): CA 59.300 59.300 58.600 0.700 RESID 17 (I): CB 39.536 39.536 40.487 -0.951 RESID 17 (I): H 8.838 8.838 8.697 0.141 RESID 18 (S): N 122.774 122.774 121.186 1.588 RESID 18 (S): CA 55.479 55.479 56.228 -0.749 RESID 18 (S): CB 65.090 65.090 63.273 1.817 RESID 18 (S): H 9.101 9.101 8.753 0.348 RESID 19 (P): HA 4.695 4.695 4.043 0.652 RESID 19 (P): CA 61.685 61.685 62.351 -0.666 RESID 19 (P): CB 34.998 34.998 32.254 2.744 RESID 20 (I): N 117.784 117.784 119.052 -1.268 RESID 20 (I): CA 61.535 61.535 60.826 0.709 RESID 20 (I): CB 39.132 39.132 41.497 -2.365 RESID 20 (I): H 8.214 8.214 7.795 0.419 RESID 21 (N): HA 4.763 4.763 5.422 -0.659 RESID 21 (N): CA 53.566 53.566 52.425 1.141 RESID 21 (N): CB 37.531 37.531 39.732 -2.201 RESID 22 (T): N 114.787 114.787 117.636 -2.849 RESID 22 (T): HA 4.572 4.572 4.602 -0.030 RESID 22 (T): CA 61.231 61.231 60.471 0.760 RESID 22 (T): CB 69.883 69.883 71.346 -1.463 RESID 22 (T): H 8.846 8.846 8.164 0.682 RESID 23 (N): N 119.957 119.957 121.394 -1.437 RESID 23 (N): HA 5.789 5.789 4.963 0.826 RESID 23 (N): CA 52.365 52.365 52.819 -0.454 RESID 23 (N): CB 41.327 41.327 40.086 1.241 RESID 23 (N): H 8.282 8.282 8.728 -0.446 RESID 24 (I): N 118.302 118.302 121.620 -3.318 RESID 24 (I): HA 4.703 4.703 4.377 0.326 RESID 24 (I): CA 59.608 59.608 59.785 -0.177 RESID 24 (I): CB 42.498 42.498 42.826 -0.328 RESID 24 (I): H 8.959 8.959 8.799 0.160 RESID 25 (N): N 122.659 122.659 120.355 2.304 RESID 25 (N): HA 5.523 5.523 4.911 0.612 RESID 25 (N): CA 51.274 51.274 52.373 -1.099 RESID 25 (N): CB 39.186 39.186 40.632 -1.446 RESID 25 (N): H 8.376 8.376 8.616 -0.240 RESID 26 (T): N 108.598 108.598 115.915 -7.317 RESID 26 (T): H 8.169 8.169 8.891 -0.722 RESID 27 (T): HA 4.227 4.227 4.544 -0.317 RESID 27 (T): CA 64.696 64.696 60.769 3.927 RESID 27 (T): CB 69.914 69.914 69.511 0.403 RESID 28 (V): N 124.010 124.010 126.343 -2.333 RESID 28 (V): CA 62.525 62.525 61.529 0.996 RESID 28 (V): H 7.933 7.933 8.572 -0.639 RESID 29 (S): CA 58.052 58.052 56.684 1.368 RESID 29 (S): CB 65.012 65.012 64.499 0.513 RESID 30 (K): N 124.031 124.031 124.792 -0.761 RESID 30 (K): HA 4.499 4.499 4.466 0.033 RESID 30 (K): CA 54.855 54.855 54.073 0.782 RESID 30 (K): CB 37.337 37.337 34.755 2.582 RESID 30 (K): H 9.362 9.362 8.258 1.104 RESID 31 (Q): N 128.579 128.579 122.556 6.023 RESID 31 (Q): HA 3.689 3.689 4.223 -0.534 RESID 31 (Q): CA 56.068 56.068 54.477 1.591 RESID 31 (Q): CB 29.300 29.300 29.386 -0.086 RESID 31 (Q): H 8.720 8.720 8.344 0.376 RESID 32 (F): N 128.404 128.404 124.673 3.731 RESID 32 (F): HA 4.988 4.988 4.743 0.245 RESID 32 (F): CA 56.319 56.319 55.712 0.607 RESID 32 (F): CB 40.843 40.843 41.272 -0.429 RESID 32 (F): H 7.734 7.734 7.899 -0.165 RESID 33 (F): N 114.574 114.574 116.883 -2.309 RESID 33 (F): HA 5.519 5.519 4.824 0.695 RESID 33 (F): CA 56.219 56.219 56.910 -0.691 RESID 33 (F): CB 42.799 42.799 43.903 -1.104 RESID 33 (F): H 9.350 9.350 7.990 1.360 RESID 34 (A): N 123.237 123.237 128.863 -5.626 RESID 34 (A): HA 5.189 5.189 5.368 -0.179 RESID 34 (A): CA 49.865 49.865 51.239 -1.374 RESID 34 (A): CB 21.831 21.831 21.593 0.238 RESID 34 (A): H 8.928 8.928 8.815 0.113 RESID 35 (V): N 122.872 122.872 118.602 4.270 RESID 35 (V): HA 4.657 4.657 4.703 -0.046 RESID 35 (V): CA 61.179 61.179 60.064 1.115 RESID 35 (V): CB 34.218 34.218 35.045 -0.828 RESID 35 (V): H 8.943 8.943 8.663 0.280 RESID 36 (G): N 118.442 118.442 111.591 6.851 RESID 36 (G): CA 45.108 45.108 43.955 1.153 RESID 36 (G): H 9.840 9.840 8.891 0.949 RESID 37 (T): N 119.684 119.684 122.588 -2.904 RESID 37 (T): HA 5.021 5.021 4.848 0.173 RESID 37 (T): CA 62.439 62.439 61.245 1.194 RESID 37 (T): CB 69.781 69.781 70.522 -0.741 RESID 37 (T): H 8.624 8.624 8.218 0.406 RESID 38 (Y): N 126.765 126.765 126.644 0.121 RESID 38 (Y): HA 4.995 4.995 4.711 0.284 RESID 38 (Y): CA 58.011 58.011 58.433 -0.422 RESID 38 (Y): CB 40.909 40.909 38.717 2.192 RESID 38 (Y): H 9.401 9.401 8.384 1.017 RESID 39 (S): N 118.044 118.044 120.166 -2.122 RESID 39 (S): HA 4.083 4.083 4.371 -0.288 RESID 39 (S): CA 61.367 61.367 60.340 1.027 RESID 39 (S): CB 62.722 62.722 63.153 -0.431 RESID 39 (S): H 9.725 9.725 8.628 1.097 RESID 40 (D): N 119.583 119.583 120.529 -0.946 RESID 40 (D): HA 4.713 4.713 4.607 0.106 RESID 40 (D): CA 52.738 52.738 54.536 -1.798 RESID 40 (D): CB 40.537 40.537 41.047 -0.510 RESID 40 (D): H 7.716 7.716 8.232 -0.516 RESID 41 (G): N 108.650 108.650 108.243 0.407 RESID 41 (G): CA 45.276 45.276 44.957 0.319 RESID 41 (G): H 8.417 8.417 7.717 0.700 RESID 42 (T): N 113.772 113.772 114.004 -0.232 RESID 42 (T): CA 62.967 62.967 60.469 2.498 RESID 42 (T): CB 71.053 71.053 71.439 -0.386 RESID 42 (T): H 7.892 7.892 7.758 0.134 RESID 43 (K): N 118.360 118.360 118.865 -0.505 RESID 43 (K): CA 54.610 54.610 55.762 -1.152 RESID 43 (K): CB 36.729 36.729 35.112 1.617 RESID 43 (K): H 8.356 8.356 8.330 0.026 RESID 44 (A): N 121.532 121.532 128.504 -6.972 RESID 44 (A): HA 4.639 4.639 4.767 -0.128 RESID 44 (A): CA 51.411 51.411 52.118 -0.707 RESID 44 (A): CB 23.598 23.598 22.580 1.018 RESID 44 (A): H 8.890 8.890 9.088 -0.198 RESID 45 (D): N 121.587 121.587 122.747 -1.160 RESID 45 (D): HA 4.805 4.805 4.797 0.008 RESID 45 (D): CA 55.272 55.272 53.222 2.050 RESID 45 (D): CB 40.881 40.881 40.206 0.674 RESID 45 (D): H 8.961 8.961 8.562 0.399 RESID 46 (L): N 128.252 128.252 124.091 4.161 RESID 46 (L): HA 4.838 4.838 4.737 0.101 RESID 46 (L): CA 53.603 53.603 54.224 -0.621 RESID 46 (L): CB 43.920 43.920 44.223 -0.303 RESID 46 (L): H 9.214 9.214 8.209 1.005 RESID 47 (T): N 122.416 122.416 117.697 4.719 RESID 47 (T): HA 4.498 4.498 4.475 0.023 RESID 47 (T): CB 69.413 69.413 68.947 0.466 RESID 47 (T): H 8.986 8.986 8.479 0.507 RESID 48 (S): N 109.841 109.841 116.622 -6.781 RESID 48 (S): HA 4.477 4.477 4.694 -0.217 RESID 48 (S): CA 60.134 60.134 60.290 -0.156 RESID 48 (S): CB 63.846 63.846 63.251 0.595 RESID 48 (S): H 8.735 8.735 8.145 0.590 RESID 49 (S): N 116.988 116.988 116.427 0.561 RESID 49 (S): HA 4.694 4.694 4.265 0.429 RESID 49 (S): CA 59.965 59.965 60.260 -0.295 RESID 49 (S): CB 64.972 64.972 63.118 1.854 RESID 49 (S): H 8.066 8.066 7.937 0.129 RESID 50 (V): N 113.701 113.701 120.208 -6.507 RESID 50 (V): HA 4.299 4.299 3.835 0.464 RESID 50 (V): CA 61.079 61.079 61.928 -0.849 RESID 50 (V): CB 32.172 32.172 32.104 0.068 RESID 50 (V): H 7.481 7.481 7.502 -0.021 RESID 51 (T): N 116.116 116.116 122.365 -6.249 RESID 51 (T): HA 4.510 4.510 4.595 -0.085 RESID 51 (T): CA 62.575 62.575 61.281 1.294 RESID 51 (T): CB 70.008 70.008 69.636 0.372 RESID 51 (T): H 8.998 8.998 8.186 0.812 RESID 52 (W): N 133.471 133.471 127.328 6.143 RESID 52 (W): HA 5.366 5.366 5.508 -0.142 RESID 52 (W): CA 56.750 56.750 55.880 0.869 RESID 52 (W): CB 31.469 31.469 31.682 -0.213 RESID 52 (W): H 9.640 9.640 8.557 1.083 RESID 53 (S): N 116.986 116.986 119.378 -2.392 RESID 53 (S): HA 4.593 4.593 4.935 -0.342 RESID 53 (S): CA 58.025 58.025 57.799 0.226 RESID 53 (S): CB 65.888 65.888 66.016 -0.128 RESID 53 (S): H 9.980 9.980 8.975 1.005 RESID 54 (S): N 112.794 112.794 120.439 -7.645 RESID 54 (S): HA 5.508 5.508 5.191 0.317 RESID 54 (S): CA 53.568 53.568 56.338 -2.770 RESID 54 (S): CB 66.245 66.245 65.219 1.026 RESID 54 (S): H 8.566 8.566 8.747 -0.181 RESID 55 (S): N 122.420 122.420 118.723 3.697 RESID 55 (S): HA 4.235 4.235 4.191 0.044 RESID 55 (S): CA 60.526 60.526 60.612 -0.086 RESID 55 (S): CB 62.670 62.670 63.532 -0.862 RESID 55 (S): H 9.679 9.679 8.372 1.307 RESID 56 (N): N 118.092 118.092 120.068 -1.976 RESID 56 (N): HA 4.724 4.724 4.645 0.079 RESID 56 (N): CA 53.583 53.583 53.411 0.172 RESID 56 (N): CB 37.883 37.883 38.468 -0.585 RESID 56 (N): H 7.992 7.992 8.504 -0.512 RESID 57 (Q): N 126.746 126.746 122.605 4.141 RESID 57 (Q): HA 4.517 4.517 4.104 0.413 RESID 57 (Q): CA 57.680 57.680 58.197 -0.517 RESID 57 (Q): CB 28.794 28.794 28.756 0.038 RESID 57 (Q): H 9.367 9.367 8.691 0.676 RESID 58 (S): N 113.148 113.148 113.738 -0.590 RESID 58 (S): HA 4.302 4.302 4.356 -0.054 RESID 58 (S): CA 60.091 60.091 60.438 -0.347 RESID 58 (S): CB 63.026 63.026 63.218 -0.192 RESID 58 (S): H 8.203 8.203 8.105 0.098 RESID 59 (Q): N 116.425 116.425 118.463 -2.038 RESID 59 (Q): HA 4.542 4.542 4.465 0.077 RESID 59 (Q): CA 56.180 56.180 55.536 0.644 RESID 59 (Q): CB 29.623 29.623 29.155 0.468 RESID 59 (Q): H 7.278 7.278 7.847 -0.569 RESID 60 (A): N 119.214 119.214 125.071 -5.857 RESID 60 (A): HA 4.904 4.904 4.290 0.614 RESID 60 (A): CA 52.361 52.361 52.231 0.130 RESID 60 (A): CB 22.074 22.074 17.649 4.425 RESID 60 (A): H 8.139 8.139 7.564 0.575 RESID 61 (K): N 120.692 120.692 123.059 -2.367 RESID 61 (K): HA 4.875 4.875 4.673 0.202 RESID 61 (K): CA 53.804 53.804 55.204 -1.400 RESID 61 (K): CB 36.105 36.105 35.547 0.558 RESID 61 (K): H 8.392 8.392 8.151 0.241 RESID 62 (V): N 118.353 118.353 118.395 -0.042 RESID 62 (V): HA 4.934 4.934 4.747 0.187 RESID 62 (V): CA 58.065 58.065 60.493 -2.428 RESID 62 (V): CB 34.564 34.564 35.639 -1.075 RESID 62 (V): H 8.724 8.724 8.419 0.305 RESID 63 (S): N 119.944 119.944 119.016 0.928 RESID 63 (S): HA 4.346 4.346 4.704 -0.358 RESID 63 (S): CA 57.530 57.530 57.634 -0.104 RESID 63 (S): CB 63.859 63.859 62.660 1.199 RESID 63 (S): H 7.860 7.860 8.798 -0.938 RESID 64 (N): N 124.532 124.532 118.421 6.111 RESID 64 (N): HA 5.246 5.246 4.849 0.397 RESID 64 (N): CA 53.380 53.380 52.204 1.176 RESID 64 (N): CB 41.513 41.513 38.309 3.204 RESID 64 (N): H 9.151 9.151 8.012 1.139 RESID 65 (A): N 126.870 126.870 126.433 0.437 RESID 65 (A): HA 4.309 4.309 4.345 -0.036 RESID 65 (A): CA 52.330 52.330 52.955 -0.625 RESID 65 (A): CB 18.544 18.544 19.165 -0.620 RESID 65 (A): H 8.115 8.115 8.112 0.003 RESID 66 (S): N 116.292 116.292 114.888 1.404 RESID 66 (S): CA 62.570 62.570 61.173 1.397 RESID 66 (S): CB 63.073 63.073 63.502 -0.428 RESID 66 (S): H 8.743 8.743 8.713 0.030 RESID 67 (E): N 117.021 117.021 114.204 2.817 RESID 67 (E): HA 4.216 4.216 4.358 -0.142 RESID 67 (E): CA 58.873 58.873 57.715 1.158 RESID 67 (E): CB 29.559 29.559 30.690 -1.131 RESID 67 (E): H 9.186 9.186 8.345 0.841 RESID 68 (T): N 107.110 107.110 112.197 -5.087 RESID 68 (T): HA 4.796 4.796 4.510 0.286 RESID 68 (T): CA 59.162 59.162 61.976 -2.814 RESID 68 (T): CB 69.331 69.331 69.014 0.317 RESID 68 (T): H 7.369 7.369 8.044 -0.675 RESID 69 (K): N 122.826 122.826 123.081 -0.255 RESID 69 (K): HA 3.669 3.669 3.794 -0.125 RESID 69 (K): CA 58.248 58.248 58.750 -0.502 RESID 69 (K): CB 33.057 33.057 32.501 0.556 RESID 69 (K): H 6.924 6.924 8.052 -1.128 RESID 70 (G): N 111.617 111.617 104.621 6.996 RESID 70 (G): CA 44.445 44.445 45.048 -0.603 RESID 70 (G): H 7.947 7.947 7.706 0.241 RESID 71 (L): N 120.786 120.786 117.653 3.133 RESID 71 (L): HA 4.052 4.052 3.899 0.153 RESID 71 (L): CA 55.592 55.592 55.761 -0.169 RESID 71 (L): CB 43.108 43.108 42.117 0.991 RESID 71 (L): H 7.782 7.782 7.317 0.465 RESID 72 (V): N 107.012 107.012 112.627 -5.615 RESID 72 (V): HA 4.631 4.631 4.740 -0.109 RESID 72 (V): CA 61.518 61.518 59.653 1.865 RESID 72 (V): CB 32.751 32.751 35.103 -2.352 RESID 72 (V): H 8.972 8.972 8.243 0.729 RESID 73 (T): N 121.860 121.860 118.447 3.413 RESID 73 (T): HA 4.764 4.764 5.385 -0.621 RESID 73 (T): CA 61.299 61.299 60.324 0.975 RESID 73 (T): CB 71.624 71.624 72.486 -0.862 RESID 73 (T): H 8.939 8.939 8.052 0.887 RESID 74 (G): N 114.171 114.171 109.883 4.288 RESID 74 (G): CA 46.346 46.346 43.547 2.800 RESID 74 (G): H 9.194 9.194 7.918 1.276 RESID 75 (I): N 126.338 126.338 119.448 6.890 RESID 75 (I): HA 4.117 4.117 4.281 -0.164 RESID 75 (I): CA 61.735 61.735 60.809 0.926 RESID 75 (I): CB 38.859 38.859 39.132 -0.273 RESID 75 (I): H 8.910 8.910 8.421 0.489 RESID 76 (A): N 122.268 122.268 120.992 1.276 RESID 76 (A): HA 4.391 4.391 5.309 -0.918 RESID 76 (A): CA 51.898 51.898 50.519 1.379 RESID 76 (A): CB 21.985 21.985 20.986 0.999 RESID 76 (A): H 8.410 8.410 7.588 0.822 RESID 77 (S): N 110.536 110.536 115.428 -4.892 RESID 77 (S): HA 3.998 3.998 4.394 -0.396 RESID 77 (S): CA 58.637 58.637 57.901 0.736 RESID 77 (S): CB 64.148 64.148 64.977 -0.829 RESID 77 (S): H 8.086 8.086 8.182 -0.096 RESID 78 (G): N 108.428 108.428 108.483 -0.055 RESID 78 (G): CA 44.544 44.544 44.775 -0.231 RESID 78 (G): H 8.051 8.051 8.815 -0.764 RESID 79 (N): N 116.152 116.152 118.533 -2.381 RESID 79 (N): CA 51.395 51.395 50.363 1.032 RESID 79 (N): CB 39.858 39.858 38.973 0.885 RESID 79 (N): H 8.222 8.222 8.528 -0.306 RESID 80 (P): HA 4.433 4.433 4.427 0.006 RESID 80 (P): CA 63.499 63.499 63.187 0.312 RESID 80 (P): CB 32.002 32.002 32.313 -0.311 RESID 81 (T): N 115.077 115.077 117.099 -2.022 RESID 81 (T): HA 4.838 4.838 4.776 0.062 RESID 81 (T): CA 61.792 61.792 61.400 0.392 RESID 81 (T): CB 70.635 70.635 70.728 -0.093 RESID 81 (T): H 8.754 8.754 8.111 0.643 RESID 82 (I): N 126.538 126.538 127.166 -0.628 RESID 82 (I): CA 57.728 57.728 61.341 -3.613 RESID 82 (I): CB 36.731 36.731 39.067 -2.336 RESID 82 (I): H 8.986 8.986 8.783 0.203 RESID 83 (I): N 126.649 126.649 127.903 -1.254 RESID 83 (I): HA 4.642 4.642 4.700 -0.058 RESID 83 (I): CA 60.636 60.636 58.565 2.071 RESID 83 (I): CB 40.952 40.952 39.839 1.113 RESID 83 (I): H 8.973 8.973 8.657 0.316 RESID 84 (A): N 126.429 126.429 130.000 -3.571 RESID 84 (A): HA 4.495 4.495 5.112 -0.617 RESID 84 (A): CA 49.741 49.741 49.558 0.183 RESID 84 (A): CB 21.444 21.444 21.518 -0.074 RESID 84 (A): H 8.423 8.423 8.643 -0.220 RESID 85 (T): N 116.628 116.628 121.510 -4.882 RESID 85 (T): HA 4.819 4.819 4.556 0.263 RESID 85 (T): CA 61.556 61.556 61.743 -0.187 RESID 85 (T): CB 71.694 71.694 70.840 0.854 RESID 85 (T): H 8.147 8.147 8.528 -0.381 RESID 86 (Y): N 127.831 127.831 128.012 -0.181 RESID 86 (Y): HA 4.601 4.601 4.618 -0.017 RESID 86 (Y): CA 57.703 57.703 57.751 -0.048 RESID 86 (Y): CB 40.488 40.488 40.846 -0.358 RESID 86 (Y): H 9.123 9.123 8.248 0.875 RESID 87 (G): N 118.193 118.193 117.011 1.182 RESID 87 (G): CA 47.004 47.004 46.202 0.802 RESID 87 (G): H 8.760 8.760 8.353 0.407 RESID 88 (S): N 121.951 121.951 119.251 2.700 RESID 88 (S): HA 4.339 4.339 4.572 -0.233 RESID 88 (S): CA 58.673 58.673 58.470 0.203 RESID 88 (S): CB 63.569 63.569 63.791 -0.222 RESID 88 (S): H 8.768 8.768 8.298 0.470 RESID 89 (V): N 124.193 124.193 121.316 2.877 RESID 89 (V): HA 4.235 4.235 4.289 -0.054 RESID 89 (V): CA 61.891 61.891 61.238 0.653 RESID 89 (V): CB 33.106 33.106 35.066 -1.960 RESID 89 (V): H 7.860 7.860 7.357 0.503 RESID 90 (S): N 118.986 118.986 119.393 -0.407 RESID 90 (S): HA 5.503 5.503 5.070 0.433 RESID 90 (S): CA 56.541 56.541 56.674 -0.133 RESID 90 (S): CB 66.805 66.805 66.846 -0.041 RESID 90 (S): H 8.523 8.523 8.397 0.126 RESID 91 (G): N 111.324 111.324 107.132 4.192 RESID 91 (G): CA 44.248 44.248 43.903 0.345 RESID 91 (G): H 8.961 8.961 8.533 0.428 RESID 92 (N): N 114.845 114.845 115.876 -1.031 RESID 92 (N): CA 52.858 52.858 52.531 0.327 RESID 92 (N): CB 43.278 43.278 42.412 0.866 RESID 92 (N): H 8.730 8.730 8.190 0.540 RESID 93 (T): N 114.421 114.421 111.502 2.919 RESID 93 (T): HA 4.659 4.659 4.663 -0.004 RESID 93 (T): CA 61.877 61.877 60.790 1.087 RESID 93 (T): CB 70.809 70.809 71.395 -0.586 RESID 93 (T): H 8.917 8.917 8.831 0.086 RESID 94 (I): N 125.766 125.766 122.696 3.070 RESID 94 (I): HA 4.539 4.539 4.675 -0.136 RESID 94 (I): CA 61.434 61.434 59.896 1.538 RESID 94 (I): CB 39.229 39.229 39.435 -0.206 RESID 94 (I): H 8.012 8.012 8.493 -0.481 RESID 95 (L): N 129.200 129.200 127.857 1.343 RESID 95 (L): HA 4.679 4.679 5.197 -0.518 RESID 95 (L): CA 53.767 53.767 53.867 -0.100 RESID 95 (L): CB 45.660 45.660 46.252 -0.592 RESID 95 (L): H 8.780 8.780 8.025 0.755 RESID 96 (T): N 117.640 117.640 121.607 -3.967 RESID 96 (T): HA 4.729 4.729 4.531 0.198 RESID 96 (T): CA 62.806 62.806 62.816 -0.010 RESID 96 (T): CB 70.447 70.447 69.296 1.151 RESID 96 (T): H 7.889 7.889 8.306 -0.417 RESID 97 (V): N 127.422 127.422 123.551 3.871 RESID 97 (V): CA 60.599 60.599 59.889 0.710 RESID 97 (V): CB 31.387 31.387 33.685 -2.298 RESID 97 (V): H 9.125 9.125 7.740 1.385 RESID 98 (N): N 126.554 126.554 122.871 3.683 RESID 98 (N): HA 4.820 4.820 4.813 0.007 RESID 98 (N): CA 52.751 52.751 52.289 0.462 RESID 98 (N): CB 40.805 40.805 38.982 1.823 RESID 98 (N): H 8.990 8.990 8.377 0.613 RESID 99 (K): N 122.429 122.429 122.274 0.155 RESID 99 (K): HA 4.411 4.411 4.243 0.168 RESID 99 (K): CA 56.554 56.554 56.403 0.151 RESID 99 (K): CB 33.122 33.122 31.361 1.761 RESID 99 (K): H 8.543 8.543 7.991 0.552 RESID 100 (T): N 119.080 119.080 119.115 -0.035 RESID 100 (T): HA 4.308 4.308 4.048 0.260 RESID 100 (T): CA 62.162 62.162 65.049 -2.887 RESID 100 (T): CB 69.881 69.881 69.057 0.824 RESID 100 (T): H 8.407 8.407 8.109 0.298 RESID 101 (D): N 123.942 123.942 120.789 3.153 RESID 101 (D): HA 4.655 4.655 4.771 -0.116 RESID 101 (D): CA 54.559 54.559 55.486 -0.927 RESID 101 (D): CB 41.111 41.111 42.209 -1.098 RESID 101 (D): H 8.561 8.561 8.081 0.480 N HA C CA CB H RESID 3 (I): 2.615 -0.060 ----- -1.015 0.092 -0.507 RESID 4 (D): 4.354 -0.281 ----- 0.296 -1.787 0.399 RESID 5 (I): 2.889 -0.363 ----- 0.031 -0.808 -0.215 RESID 6 (T): 0.834 -0.304 ----- 1.035 0.036 0.353 RESID 7 (V): 1.788 -0.270 ----- 1.065 -1.298 -0.181 RESID 8 (S): -3.534 -0.064 ----- -0.063 0.354 -0.513 RESID 9 (A): 3.114 0.223 ----- -0.235 0.820 0.616 RESID 10 (A): 3.654 0.170 ----- -0.655 1.061 -0.024 RESID 11 (T): 3.086 0.190 ----- -1.957 0.893 0.725 RESID 12 (L): 6.786 -1.069 ----- 2.933 -1.159 1.495 RESID 13 (S): 4.604 0.012 ----- 1.157 -0.528 0.949 RESID 14 (S): -4.015 -0.257 ----- 0.168 -1.210 0.336 RESID 15 (I): -0.891 -0.165 ----- 1.258 1.270 0.244 RESID 16 (S): 0.715 0.046 ----- -0.570 0.948 -0.093 RESID 17 (I): 1.501 0.382 ----- 0.700 -0.951 0.141 RESID 18 (S): 1.588 ----- ----- -0.749 1.817 0.348 RESID 19 (P): ----- 0.652 ----- -0.666 2.744 ----- RESID 20 (I): -1.268 ----- ----- 0.709 -2.365 0.419 RESID 21 (N): ----- -0.659 ----- 1.141 -2.201 ----- RESID 22 (T): -2.849 -0.030 ----- 0.760 -1.463 0.682 RESID 23 (N): -1.437 0.826 ----- -0.454 1.241 -0.446 RESID 24 (I): -3.318 0.326 ----- -0.177 -0.328 0.160 RESID 25 (N): 2.304 0.612 ----- -1.099 -1.446 -0.240 RESID 26 (T): -7.317 ----- ----- ----- ----- -0.722 RESID 27 (T): ----- -0.317 ----- 3.927 0.403 ----- RESID 28 (V): -2.333 ----- ----- 0.996 ----- -0.639 RESID 29 (S): ----- ----- ----- 1.368 0.513 ----- RESID 30 (K): -0.761 0.033 ----- 0.782 2.582 1.104 RESID 31 (Q): 6.023 -0.534 ----- 1.591 -0.086 0.376 RESID 32 (F): 3.731 0.245 ----- 0.607 -0.429 -0.165 RESID 33 (F): -2.309 0.695 ----- -0.691 -1.104 1.360 RESID 34 (A): -5.626 -0.179 ----- -1.374 0.238 0.113 RESID 35 (V): 4.270 -0.046 ----- 1.115 -0.828 0.280 RESID 36 (G): 6.851 ----- ----- 1.153 ----- 0.949 RESID 37 (T): -2.904 0.173 ----- 1.194 -0.741 0.406 RESID 38 (Y): 0.121 0.284 ----- -0.422 2.192 1.017 RESID 39 (S): -2.122 -0.288 ----- 1.027 -0.431 1.097 RESID 40 (D): -0.946 0.106 ----- -1.798 -0.510 -0.516 RESID 41 (G): 0.407 ----- ----- 0.319 ----- 0.700 RESID 42 (T): -0.232 ----- ----- 2.498 -0.386 0.134 RESID 43 (K): -0.505 ----- ----- -1.152 1.617 0.026 RESID 44 (A): -6.972 -0.128 ----- -0.707 1.018 -0.198 RESID 45 (D): -1.160 0.008 ----- 2.050 0.674 0.399 RESID 46 (L): 4.161 0.101 ----- -0.621 -0.303 1.005 RESID 47 (T): 4.719 0.023 ----- ----- 0.466 0.507 RESID 48 (S): -6.781 -0.217 ----- -0.156 0.595 0.590 RESID 49 (S): 0.561 0.429 ----- -0.295 1.854 0.129 RESID 50 (V): -6.507 0.464 ----- -0.849 0.068 -0.021 RESID 51 (T): -6.249 -0.085 ----- 1.294 0.372 0.812 RESID 52 (W): 6.143 -0.142 ----- 0.869 -0.213 1.083 RESID 53 (S): -2.392 -0.342 ----- 0.226 -0.128 1.005 RESID 54 (S): -7.645 0.317 ----- -2.770 1.026 -0.181 RESID 55 (S): 3.697 0.044 ----- -0.086 -0.862 1.307 RESID 56 (N): -1.976 0.079 ----- 0.172 -0.585 -0.512 RESID 57 (Q): 4.141 0.413 ----- -0.517 0.038 0.676 RESID 58 (S): -0.590 -0.054 ----- -0.347 -0.192 0.098 RESID 59 (Q): -2.038 0.077 ----- 0.644 0.468 -0.569 RESID 60 (A): -5.857 0.614 ----- 0.130 4.425 0.575 RESID 61 (K): -2.367 0.202 ----- -1.400 0.558 0.241 RESID 62 (V): -0.042 0.187 ----- -2.428 -1.075 0.305 RESID 63 (S): 0.928 -0.358 ----- -0.104 1.199 -0.938 RESID 64 (N): 6.111 0.397 ----- 1.176 3.204 1.139 RESID 65 (A): 0.437 -0.036 ----- -0.625 -0.620 0.003 RESID 66 (S): 1.404 ----- ----- 1.397 -0.428 0.030 RESID 67 (E): 2.817 -0.142 ----- 1.158 -1.131 0.841 RESID 68 (T): -5.087 0.286 ----- -2.814 0.317 -0.675 RESID 69 (K): -0.255 -0.125 ----- -0.502 0.556 -1.128 RESID 70 (G): 6.996 ----- ----- -0.603 ----- 0.241 RESID 71 (L): 3.133 0.153 ----- -0.169 0.991 0.465 RESID 72 (V): -5.615 -0.109 ----- 1.865 -2.352 0.729 RESID 73 (T): 3.413 -0.621 ----- 0.975 -0.862 0.887 RESID 74 (G): 4.288 ----- ----- 2.800 ----- 1.276 RESID 75 (I): 6.890 -0.164 ----- 0.926 -0.273 0.489 RESID 76 (A): 1.276 -0.918 ----- 1.379 0.999 0.822 RESID 77 (S): -4.892 -0.396 ----- 0.736 -0.829 -0.096 RESID 78 (G): -0.055 ----- ----- -0.231 ----- -0.764 RESID 79 (N): -2.381 ----- ----- 1.032 0.885 -0.306 RESID 80 (P): ----- 0.006 ----- 0.312 -0.311 ----- RESID 81 (T): -2.022 0.062 ----- 0.392 -0.093 0.643 RESID 82 (I): -0.628 ----- ----- -3.613 -2.336 0.203 RESID 83 (I): -1.254 -0.058 ----- 2.071 1.113 0.316 RESID 84 (A): -3.571 -0.617 ----- 0.183 -0.074 -0.220 RESID 85 (T): -4.882 0.263 ----- -0.187 0.854 -0.381 RESID 86 (Y): -0.181 -0.017 ----- -0.048 -0.358 0.875 RESID 87 (G): 1.182 ----- ----- 0.802 ----- 0.407 RESID 88 (S): 2.700 -0.233 ----- 0.203 -0.222 0.470 RESID 89 (V): 2.877 -0.054 ----- 0.653 -1.960 0.503 RESID 90 (S): -0.407 0.433 ----- -0.133 -0.041 0.126 RESID 91 (G): 4.192 ----- ----- 0.345 ----- 0.428 RESID 92 (N): -1.031 ----- ----- 0.327 0.866 0.540 RESID 93 (T): 2.919 -0.004 ----- 1.087 -0.586 0.086 RESID 94 (I): 3.070 -0.136 ----- 1.538 -0.206 -0.481 RESID 95 (L): 1.343 -0.518 ----- -0.100 -0.592 0.755 RESID 96 (T): -3.967 0.198 ----- -0.010 1.151 -0.417 RESID 97 (V): 3.871 ----- ----- 0.710 -2.298 1.385 RESID 98 (N): 3.683 0.007 ----- 0.462 1.823 0.613 RESID 99 (K): 0.155 0.168 ----- 0.151 1.761 0.552 RESID 100 (T): -0.035 0.260 ----- -2.887 0.824 0.298 RESID 101 (D): 3.153 -0.116 ----- -0.927 -1.098 0.480 DATA CS_STAT_INFO N RMS: 3.634 ppm Count: 95 Average Difference: -0.215 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 94 Average Difference: 0.035 +/- 0.415 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: 1.250 ppm Count: 98 Average Difference: -0.207 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 91 Average Difference: -0.070 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 95 Average Difference: -0.291 +/- 0.568 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 121.200 -1.662 RESID 2 (N): HA 4.660 4.660 4.756 -0.096 RESID 2 (N): CA 53.375 53.375 53.883 -0.508 RESID 2 (N): CB 38.819 38.819 39.121 -0.302 RESID 2 (N): H 8.473 8.473 8.571 -0.098 RESID 3 (I): N 120.822 120.822 120.607 0.215 RESID 3 (I): HA 4.134 4.134 4.229 -0.095 RESID 3 (I): CA 61.242 61.242 60.905 0.337 RESID 3 (I): CB 38.795 38.795 40.963 -2.168 RESID 3 (I): H 8.075 8.075 7.859 0.216 RESID 4 (D): N 124.424 124.424 127.970 -3.546 RESID 4 (D): HA 4.621 4.621 4.589 0.032 RESID 4 (D): CA 54.259 54.259 55.350 -1.091 RESID 4 (D): CB 41.158 41.158 40.798 0.360 RESID 4 (D): H 8.438 8.438 8.466 -0.028 RESID 5 (I): N 121.072 121.072 123.445 -2.373 RESID 5 (I): HA 4.223 4.223 4.080 0.143 RESID 5 (I): CA 61.492 61.492 62.949 -1.457 RESID 5 (I): CB 38.607 38.607 37.117 1.490 RESID 5 (I): H 8.142 8.142 8.463 -0.321 RESID 6 (T): N 118.243 118.243 112.322 5.921 RESID 6 (T): HA 4.278 4.278 4.555 -0.277 RESID 6 (T): CA 62.425 62.425 61.087 1.339 RESID 6 (T): CB 69.891 69.891 70.168 -0.277 RESID 6 (T): H 8.367 8.367 7.728 0.639 RESID 7 (V): N 122.730 122.730 121.326 1.404 RESID 7 (V): HA 4.105 4.105 4.327 -0.222 RESID 7 (V): CA 62.314 62.314 61.910 0.404 RESID 7 (V): CB 32.653 32.653 32.061 0.592 RESID 7 (V): H 8.095 8.095 8.190 -0.095 RESID 8 (S): N 119.723 119.723 120.704 -0.981 RESID 8 (S): HA 4.390 4.390 4.369 0.021 RESID 8 (S): CA 58.148 58.148 58.175 -0.027 RESID 8 (S): CB 63.988 63.988 64.552 -0.564 RESID 8 (S): H 8.352 8.352 8.435 -0.083 RESID 9 (A): N 126.516 126.516 124.789 1.727 RESID 9 (A): HA 4.264 4.264 4.404 -0.140 RESID 9 (A): CA 52.201 52.201 52.013 0.188 RESID 9 (A): CB 19.233 19.233 18.195 1.038 RESID 9 (A): H 8.365 8.365 8.362 0.003 RESID 10 (A): N 123.691 123.691 128.195 -4.504 RESID 10 (A): HA 4.212 4.212 4.882 -0.670 RESID 10 (A): CA 52.361 52.361 52.210 0.151 RESID 10 (A): CB 19.534 19.534 21.494 -1.960 RESID 10 (A): H 8.342 8.342 8.074 0.268 RESID 11 (T): N 112.866 112.866 116.404 -3.538 RESID 11 (T): HA 4.609 4.609 4.413 0.196 RESID 11 (T): CA 60.251 60.251 60.702 -0.451 RESID 11 (T): CB 71.167 71.167 67.553 3.614 RESID 11 (T): H 8.547 8.547 8.784 -0.237 RESID 12 (L): N 125.987 125.987 124.605 1.382 RESID 12 (L): HA 3.428 3.428 4.031 -0.603 RESID 12 (L): CA 56.216 56.216 55.880 0.336 RESID 12 (L): CB 41.294 41.294 41.334 -0.041 RESID 12 (L): H 8.832 8.832 7.668 1.164 RESID 13 (S): N 123.347 123.347 120.043 3.304 RESID 13 (S): HA 4.556 4.556 4.595 -0.039 RESID 13 (S): CA 59.802 59.802 58.928 0.874 RESID 13 (S): CB 64.524 64.524 65.517 -0.993 RESID 13 (S): H 9.143 9.143 8.563 0.580 RESID 14 (S): N 112.067 112.067 115.695 -3.628 RESID 14 (S): HA 4.485 4.485 4.769 -0.284 RESID 14 (S): CA 57.767 57.767 57.404 0.363 RESID 14 (S): CB 64.988 64.988 65.010 -0.022 RESID 14 (S): H 7.901 7.901 7.568 0.333 RESID 15 (I): N 120.108 120.108 121.732 -1.624 RESID 15 (I): HA 4.651 4.651 4.359 0.292 RESID 15 (I): CA 60.360 60.360 59.848 0.512 RESID 15 (I): CB 42.627 42.627 41.626 1.001 RESID 15 (I): H 8.611 8.611 8.388 0.223 RESID 16 (S): N 120.978 120.978 119.430 1.548 RESID 16 (S): HA 4.880 4.880 4.815 0.065 RESID 16 (S): CA 56.389 56.389 57.132 -0.743 RESID 16 (S): CB 65.628 65.628 65.362 0.266 RESID 16 (S): H 8.776 8.776 8.653 0.123 RESID 17 (I): N 125.961 125.961 125.352 0.609 RESID 17 (I): HA 5.439 5.439 4.265 1.174 RESID 17 (I): CA 59.300 59.300 59.681 -0.381 RESID 17 (I): CB 39.536 39.536 40.295 -0.759 RESID 17 (I): H 8.838 8.838 8.606 0.232 RESID 18 (S): N 122.774 122.774 124.122 -1.348 RESID 18 (S): CA 55.479 55.479 56.045 -0.566 RESID 18 (S): CB 65.090 65.090 62.871 2.219 RESID 18 (S): H 9.101 9.101 8.829 0.272 RESID 19 (P): HA 4.695 4.695 4.427 0.268 RESID 19 (P): CA 61.685 61.685 62.625 -0.940 RESID 19 (P): CB 34.998 34.998 32.513 2.485 RESID 20 (I): N 117.784 117.784 120.164 -2.380 RESID 20 (I): CA 61.535 61.535 60.408 1.127 RESID 20 (I): CB 39.132 39.132 41.935 -2.803 RESID 20 (I): H 8.214 8.214 8.111 0.103 RESID 21 (N): HA 4.763 4.763 5.266 -0.503 RESID 21 (N): CA 53.566 53.566 52.583 0.983 RESID 21 (N): CB 37.531 37.531 39.269 -1.738 RESID 22 (T): N 114.787 114.787 118.375 -3.588 RESID 22 (T): HA 4.572 4.572 4.640 -0.068 RESID 22 (T): CA 61.231 61.231 61.018 0.213 RESID 22 (T): CB 69.883 69.883 71.654 -1.771 RESID 22 (T): H 8.846 8.846 8.267 0.579 RESID 23 (N): N 119.957 119.957 120.544 -0.587 RESID 23 (N): HA 5.789 5.789 4.982 0.807 RESID 23 (N): CA 52.365 52.365 52.736 -0.371 RESID 23 (N): CB 41.327 41.327 40.063 1.264 RESID 23 (N): H 8.282 8.282 8.582 -0.300 RESID 24 (I): N 118.302 118.302 118.606 -0.304 RESID 24 (I): HA 4.703 4.703 4.641 0.062 RESID 24 (I): CA 59.608 59.608 59.235 0.373 RESID 24 (I): CB 42.498 42.498 41.488 1.010 RESID 24 (I): H 8.959 8.959 8.895 0.064 RESID 25 (N): N 122.659 122.659 120.514 2.145 RESID 25 (N): HA 5.523 5.523 4.878 0.645 RESID 25 (N): CA 51.274 51.274 53.309 -2.035 RESID 25 (N): CB 39.186 39.186 41.484 -2.298 RESID 25 (N): H 8.376 8.376 8.421 -0.045 RESID 26 (T): N 108.598 108.598 113.731 -5.133 RESID 26 (T): H 8.169 8.169 8.659 -0.490 RESID 27 (T): HA 4.227 4.227 4.548 -0.321 RESID 27 (T): CA 64.696 64.696 62.787 1.909 RESID 27 (T): CB 69.914 69.914 69.695 0.219 RESID 28 (V): N 124.010 124.010 124.291 -0.281 RESID 28 (V): CA 62.525 62.525 60.386 2.139 RESID 28 (V): H 7.933 7.933 7.734 0.199 RESID 29 (S): CA 58.052 58.052 56.575 1.477 RESID 29 (S): CB 65.012 65.012 64.508 0.504 RESID 30 (K): N 124.031 124.031 124.826 -0.795 RESID 30 (K): HA 4.499 4.499 4.293 0.206 RESID 30 (K): CA 54.855 54.855 54.775 0.080 RESID 30 (K): CB 37.337 37.337 33.647 3.690 RESID 30 (K): H 9.362 9.362 8.270 1.092 RESID 31 (Q): N 128.579 128.579 126.042 2.537 RESID 31 (Q): HA 3.689 3.689 4.086 -0.397 RESID 31 (Q): CA 56.068 56.068 55.522 0.546 RESID 31 (Q): CB 29.300 29.300 28.682 0.618 RESID 31 (Q): H 8.720 8.720 8.448 0.272 RESID 32 (F): N 128.404 128.404 125.478 2.926 RESID 32 (F): HA 4.988 4.988 4.793 0.195 RESID 32 (F): CA 56.319 56.319 55.674 0.645 RESID 32 (F): CB 40.843 40.843 42.091 -1.248 RESID 32 (F): H 7.734 7.734 7.804 -0.070 RESID 33 (F): N 114.574 114.574 121.005 -6.431 RESID 33 (F): HA 5.519 5.519 4.921 0.598 RESID 33 (F): CA 56.219 56.219 57.148 -0.929 RESID 33 (F): CB 42.799 42.799 43.722 -0.923 RESID 33 (F): H 9.350 9.350 8.347 1.003 RESID 34 (A): N 123.237 123.237 126.416 -3.179 RESID 34 (A): HA 5.189 5.189 4.786 0.403 RESID 34 (A): CA 49.865 49.865 51.392 -1.527 RESID 34 (A): CB 21.831 21.831 21.382 0.449 RESID 34 (A): H 8.928 8.928 8.557 0.371 RESID 35 (V): N 122.872 122.872 123.822 -0.950 RESID 35 (V): HA 4.657 4.657 4.324 0.333 RESID 35 (V): CA 61.179 61.179 60.589 0.590 RESID 35 (V): CB 34.218 34.218 34.306 -0.089 RESID 35 (V): H 8.943 8.943 8.592 0.351 RESID 36 (G): N 118.442 118.442 113.150 5.292 RESID 36 (G): CA 45.108 45.108 43.773 1.335 RESID 36 (G): H 9.840 9.840 8.961 0.879 RESID 37 (T): N 119.684 119.684 121.213 -1.529 RESID 37 (T): HA 5.021 5.021 5.064 -0.043 RESID 37 (T): CA 62.439 62.439 61.277 1.162 RESID 37 (T): CB 69.781 69.781 70.226 -0.445 RESID 37 (T): H 8.624 8.624 8.010 0.614 RESID 38 (Y): N 126.765 126.765 126.659 0.106 RESID 38 (Y): HA 4.995 4.995 4.372 0.623 RESID 38 (Y): CA 58.011 58.011 59.328 -1.317 RESID 38 (Y): CB 40.909 40.909 39.167 1.742 RESID 38 (Y): H 9.401 9.401 8.485 0.916 RESID 39 (S): N 118.044 118.044 118.452 -0.408 RESID 39 (S): HA 4.083 4.083 4.272 -0.189 RESID 39 (S): CA 61.367 61.367 60.600 0.767 RESID 39 (S): CB 62.722 62.722 63.167 -0.445 RESID 39 (S): H 9.725 9.725 8.549 1.176 RESID 40 (D): N 119.583 119.583 119.351 0.232 RESID 40 (D): HA 4.713 4.713 4.590 0.123 RESID 40 (D): CA 52.738 52.738 54.181 -1.444 RESID 40 (D): CB 40.537 40.537 41.432 -0.895 RESID 40 (D): H 7.716 7.716 8.321 -0.605 RESID 41 (G): N 108.650 108.650 107.795 0.855 RESID 41 (G): CA 45.276 45.276 45.112 0.164 RESID 41 (G): H 8.417 8.417 7.907 0.510 RESID 42 (T): N 113.772 113.772 112.909 0.863 RESID 42 (T): CA 62.967 62.967 60.430 2.537 RESID 42 (T): CB 71.053 71.053 71.262 -0.209 RESID 42 (T): H 7.892 7.892 7.791 0.101 RESID 43 (K): N 118.360 118.360 118.679 -0.319 RESID 43 (K): CA 54.610 54.610 55.374 -0.764 RESID 43 (K): CB 36.729 36.729 35.019 1.710 RESID 43 (K): H 8.356 8.356 8.508 -0.152 RESID 44 (A): N 121.532 121.532 127.235 -5.703 RESID 44 (A): HA 4.639 4.639 4.675 -0.036 RESID 44 (A): CA 51.411 51.411 51.556 -0.145 RESID 44 (A): CB 23.598 23.598 22.673 0.925 RESID 44 (A): H 8.890 8.890 8.849 0.041 RESID 45 (D): N 121.587 121.587 123.891 -2.304 RESID 45 (D): HA 4.805 4.805 4.584 0.221 RESID 45 (D): CA 55.272 55.272 55.004 0.268 RESID 45 (D): CB 40.881 40.881 39.551 1.330 RESID 45 (D): H 8.961 8.961 8.577 0.384 RESID 46 (L): N 128.252 128.252 124.550 3.702 RESID 46 (L): HA 4.838 4.838 4.677 0.161 RESID 46 (L): CA 53.603 53.603 54.283 -0.680 RESID 46 (L): CB 43.920 43.920 44.234 -0.314 RESID 46 (L): H 9.214 9.214 7.938 1.276 RESID 47 (T): N 122.416 122.416 117.846 4.570 RESID 47 (T): HA 4.498 4.498 4.725 -0.227 RESID 47 (T): CB 69.413 69.413 70.392 -0.979 RESID 47 (T): H 8.986 8.986 9.268 -0.282 RESID 48 (S): N 109.841 109.841 117.315 -7.474 RESID 48 (S): HA 4.477 4.477 4.650 -0.173 RESID 48 (S): CA 60.134 60.134 60.369 -0.235 RESID 48 (S): CB 63.846 63.846 63.472 0.374 RESID 48 (S): H 8.735 8.735 7.618 1.117 RESID 49 (S): N 116.988 116.988 115.959 1.029 RESID 49 (S): HA 4.694 4.694 4.470 0.224 RESID 49 (S): CA 59.965 59.965 59.135 0.830 RESID 49 (S): CB 64.972 64.972 63.619 1.353 RESID 49 (S): H 8.066 8.066 8.325 -0.259 RESID 50 (V): N 113.701 113.701 115.558 -1.857 RESID 50 (V): HA 4.299 4.299 4.046 0.253 RESID 50 (V): CA 61.079 61.079 62.646 -1.567 RESID 50 (V): CB 32.172 32.172 32.513 -0.341 RESID 50 (V): H 7.481 7.481 7.618 -0.137 RESID 51 (T): N 116.116 116.116 117.441 -1.325 RESID 51 (T): HA 4.510 4.510 4.754 -0.244 RESID 51 (T): CA 62.575 62.575 61.933 0.642 RESID 51 (T): CB 70.008 70.008 70.263 -0.255 RESID 51 (T): H 8.998 8.998 8.336 0.662 RESID 52 (W): N 133.471 133.471 126.995 6.476 RESID 52 (W): HA 5.366 5.366 5.148 0.218 RESID 52 (W): CA 56.750 56.750 56.610 0.140 RESID 52 (W): CB 31.469 31.469 31.733 -0.265 RESID 52 (W): H 9.640 9.640 8.798 0.842 RESID 53 (S): N 116.986 116.986 118.203 -1.217 RESID 53 (S): HA 4.593 4.593 4.935 -0.342 RESID 53 (S): CA 58.025 58.025 57.523 0.502 RESID 53 (S): CB 65.888 65.888 65.386 0.502 RESID 53 (S): H 9.980 9.980 9.039 0.941 RESID 54 (S): N 112.794 112.794 116.127 -3.333 RESID 54 (S): HA 5.508 5.508 5.528 -0.020 RESID 54 (S): CA 53.568 53.568 56.085 -2.517 RESID 54 (S): CB 66.245 66.245 66.215 0.030 RESID 54 (S): H 8.566 8.566 8.366 0.200 RESID 55 (S): N 122.420 122.420 119.269 3.151 RESID 55 (S): HA 4.235 4.235 4.196 0.039 RESID 55 (S): CA 60.526 60.526 60.325 0.201 RESID 55 (S): CB 62.670 62.670 63.452 -0.782 RESID 55 (S): H 9.679 9.679 8.552 1.127 RESID 56 (N): N 118.092 118.092 118.685 -0.593 RESID 56 (N): HA 4.724 4.724 4.835 -0.111 RESID 56 (N): CA 53.583 53.583 52.037 1.546 RESID 56 (N): CB 37.883 37.883 39.849 -1.966 RESID 56 (N): H 7.992 7.992 8.153 -0.161 RESID 57 (Q): N 126.746 126.746 121.223 5.523 RESID 57 (Q): HA 4.517 4.517 4.226 0.291 RESID 57 (Q): CA 57.680 57.680 58.069 -0.389 RESID 57 (Q): CB 28.794 28.794 28.493 0.301 RESID 57 (Q): H 9.367 9.367 8.889 0.478 RESID 58 (S): N 113.148 113.148 113.415 -0.267 RESID 58 (S): HA 4.302 4.302 4.229 0.073 RESID 58 (S): CA 60.091 60.091 60.644 -0.553 RESID 58 (S): CB 63.026 63.026 63.144 -0.118 RESID 58 (S): H 8.203 8.203 8.139 0.064 RESID 59 (Q): N 116.425 116.425 118.632 -2.207 RESID 59 (Q): HA 4.542 4.542 4.565 -0.023 RESID 59 (Q): CA 56.180 56.180 55.256 0.924 RESID 59 (Q): CB 29.623 29.623 29.274 0.349 RESID 59 (Q): H 7.278 7.278 7.571 -0.293 RESID 60 (A): N 119.214 119.214 124.428 -5.214 RESID 60 (A): HA 4.904 4.904 4.324 0.580 RESID 60 (A): CA 52.361 52.361 52.424 -0.063 RESID 60 (A): CB 22.074 22.074 17.791 4.283 RESID 60 (A): H 8.139 8.139 7.411 0.728 RESID 61 (K): N 120.692 120.692 123.666 -2.974 RESID 61 (K): HA 4.875 4.875 4.702 0.173 RESID 61 (K): CA 53.804 53.804 55.426 -1.623 RESID 61 (K): CB 36.105 36.105 35.637 0.468 RESID 61 (K): H 8.392 8.392 8.296 0.096 RESID 62 (V): N 118.353 118.353 118.887 -0.534 RESID 62 (V): HA 4.934 4.934 4.955 -0.021 RESID 62 (V): CA 58.065 58.065 59.283 -1.218 RESID 62 (V): CB 34.564 34.564 34.762 -0.198 RESID 62 (V): H 8.724 8.724 8.355 0.369 RESID 63 (S): N 119.944 119.944 116.438 3.506 RESID 63 (S): HA 4.346 4.346 4.537 -0.191 RESID 63 (S): CA 57.530 57.530 57.870 -0.340 RESID 63 (S): CB 63.859 63.859 62.945 0.914 RESID 63 (S): H 7.860 7.860 8.575 -0.715 RESID 64 (N): N 124.532 124.532 117.386 7.146 RESID 64 (N): HA 5.246 5.246 4.644 0.602 RESID 64 (N): CA 53.380 53.380 52.999 0.381 RESID 64 (N): CB 41.513 41.513 38.659 2.854 RESID 64 (N): H 9.151 9.151 7.795 1.356 RESID 65 (A): N 126.870 126.870 126.629 0.241 RESID 65 (A): HA 4.309 4.309 4.229 0.080 RESID 65 (A): CA 52.330 52.330 53.342 -1.012 RESID 65 (A): CB 18.544 18.544 18.706 -0.162 RESID 65 (A): H 8.115 8.115 8.528 -0.413 RESID 66 (S): N 116.292 116.292 114.698 1.594 RESID 66 (S): CA 62.570 62.570 61.249 1.321 RESID 66 (S): CB 63.073 63.073 63.426 -0.353 RESID 66 (S): H 8.743 8.743 8.658 0.085 RESID 67 (E): N 117.021 117.021 115.936 1.085 RESID 67 (E): HA 4.216 4.216 4.377 -0.161 RESID 67 (E): CA 58.873 58.873 57.789 1.084 RESID 67 (E): CB 29.559 29.559 30.296 -0.737 RESID 67 (E): H 9.186 9.186 8.404 0.782 RESID 68 (T): N 107.110 107.110 115.883 -8.773 RESID 68 (T): HA 4.796 4.796 4.598 0.198 RESID 68 (T): CA 59.162 59.162 61.974 -2.812 RESID 68 (T): CB 69.331 69.331 68.952 0.379 RESID 68 (T): H 7.369 7.369 8.183 -0.814 RESID 69 (K): N 122.826 122.826 122.262 0.564 RESID 69 (K): HA 3.669 3.669 3.812 -0.143 RESID 69 (K): CA 58.248 58.248 58.344 -0.096 RESID 69 (K): CB 33.057 33.057 32.155 0.902 RESID 69 (K): H 6.924 6.924 8.135 -1.211 RESID 70 (G): N 111.617 111.617 103.410 8.207 RESID 70 (G): CA 44.445 44.445 45.125 -0.680 RESID 70 (G): H 7.947 7.947 8.316 -0.369 RESID 71 (L): N 120.786 120.786 121.366 -0.580 RESID 71 (L): HA 4.052 4.052 4.125 -0.073 RESID 71 (L): CA 55.592 55.592 55.419 0.173 RESID 71 (L): CB 43.108 43.108 41.594 1.514 RESID 71 (L): H 7.782 7.782 7.488 0.294 RESID 72 (V): N 107.012 107.012 117.083 -10.071 RESID 72 (V): HA 4.631 4.631 4.947 -0.316 RESID 72 (V): CA 61.518 61.518 59.781 1.737 RESID 72 (V): CB 32.751 32.751 35.339 -2.588 RESID 72 (V): H 8.972 8.972 8.191 0.781 RESID 73 (T): N 121.860 121.860 117.615 4.245 RESID 73 (T): HA 4.764 4.764 4.839 -0.075 RESID 73 (T): CA 61.299 61.299 60.735 0.564 RESID 73 (T): CB 71.624 71.624 72.323 -0.699 RESID 73 (T): H 8.939 8.939 8.366 0.573 RESID 74 (G): N 114.171 114.171 109.125 5.046 RESID 74 (G): CA 46.346 46.346 43.743 2.603 RESID 74 (G): H 9.194 9.194 8.360 0.834 RESID 75 (I): N 126.338 126.338 118.669 7.669 RESID 75 (I): HA 4.117 4.117 4.276 -0.159 RESID 75 (I): CA 61.735 61.735 60.911 0.824 RESID 75 (I): CB 38.859 38.859 39.374 -0.515 RESID 75 (I): H 8.910 8.910 8.266 0.644 RESID 76 (A): N 122.268 122.268 119.446 2.822 RESID 76 (A): HA 4.391 4.391 4.874 -0.483 RESID 76 (A): CA 51.898 51.898 50.444 1.454 RESID 76 (A): CB 21.985 21.985 21.171 0.814 RESID 76 (A): H 8.410 8.410 7.383 1.027 RESID 77 (S): N 110.536 110.536 115.308 -4.772 RESID 77 (S): HA 3.998 3.998 4.388 -0.390 RESID 77 (S): CA 58.637 58.637 58.014 0.623 RESID 77 (S): CB 64.148 64.148 64.666 -0.518 RESID 77 (S): H 8.086 8.086 8.467 -0.381 RESID 78 (G): N 108.428 108.428 108.934 -0.506 RESID 78 (G): CA 44.544 44.544 44.692 -0.148 RESID 78 (G): H 8.051 8.051 8.131 -0.080 RESID 79 (N): N 116.152 116.152 121.341 -5.189 RESID 79 (N): CA 51.395 51.395 50.081 1.314 RESID 79 (N): CB 39.858 39.858 38.691 1.167 RESID 79 (N): H 8.222 8.222 8.523 -0.301 RESID 80 (P): HA 4.433 4.433 4.691 -0.258 RESID 80 (P): CA 63.499 63.499 62.532 0.967 RESID 80 (P): CB 32.002 32.002 30.795 1.207 RESID 81 (T): N 115.077 115.077 120.439 -5.362 RESID 81 (T): HA 4.838 4.838 4.384 0.454 RESID 81 (T): CA 61.792 61.792 62.738 -0.946 RESID 81 (T): CB 70.635 70.635 69.863 0.772 RESID 81 (T): H 8.754 8.754 8.272 0.482 RESID 82 (I): N 126.538 126.538 126.835 -0.297 RESID 82 (I): CA 57.728 57.728 59.395 -1.667 RESID 82 (I): CB 36.731 36.731 36.948 -0.217 RESID 82 (I): H 8.986 8.986 8.620 0.366 RESID 83 (I): N 126.649 126.649 129.003 -2.354 RESID 83 (I): HA 4.642 4.642 4.647 -0.005 RESID 83 (I): CA 60.636 60.636 58.530 2.106 RESID 83 (I): CB 40.952 40.952 38.886 2.066 RESID 83 (I): H 8.973 8.973 8.754 0.219 RESID 84 (A): N 126.429 126.429 130.047 -3.618 RESID 84 (A): HA 4.495 4.495 5.279 -0.783 RESID 84 (A): CA 49.741 49.741 49.634 0.107 RESID 84 (A): CB 21.444 21.444 22.000 -0.555 RESID 84 (A): H 8.423 8.423 8.499 -0.076 RESID 85 (T): N 116.628 116.628 119.815 -3.187 RESID 85 (T): HA 4.819 4.819 4.381 0.438 RESID 85 (T): CA 61.556 61.556 61.134 0.422 RESID 85 (T): CB 71.694 71.694 70.191 1.503 RESID 85 (T): H 8.147 8.147 8.625 -0.478 RESID 86 (Y): N 127.831 127.831 121.838 5.993 RESID 86 (Y): HA 4.601 4.601 4.859 -0.258 RESID 86 (Y): CA 57.703 57.703 56.690 1.013 RESID 86 (Y): CB 40.488 40.488 38.801 1.687 RESID 86 (Y): H 9.123 9.123 7.856 1.267 RESID 87 (G): N 118.193 118.193 114.749 3.444 RESID 87 (G): CA 47.004 47.004 46.197 0.807 RESID 87 (G): H 8.760 8.760 8.512 0.248 RESID 88 (S): N 121.951 121.951 119.160 2.791 RESID 88 (S): HA 4.339 4.339 4.543 -0.204 RESID 88 (S): CA 58.673 58.673 57.966 0.707 RESID 88 (S): CB 63.569 63.569 63.551 0.018 RESID 88 (S): H 8.768 8.768 8.380 0.388 RESID 89 (V): N 124.193 124.193 122.202 1.991 RESID 89 (V): HA 4.235 4.235 4.272 -0.037 RESID 89 (V): CA 61.891 61.891 59.966 1.925 RESID 89 (V): CB 33.106 33.106 34.455 -1.349 RESID 89 (V): H 7.860 7.860 7.519 0.341 RESID 90 (S): N 118.986 118.986 118.347 0.639 RESID 90 (S): HA 5.503 5.503 4.081 1.422 RESID 90 (S): CA 56.541 56.541 56.370 0.171 RESID 90 (S): CB 66.805 66.805 66.506 0.299 RESID 90 (S): H 8.523 8.523 8.228 0.295 RESID 91 (G): N 111.324 111.324 108.335 2.989 RESID 91 (G): CA 44.248 44.248 43.285 0.963 RESID 91 (G): H 8.961 8.961 8.393 0.568 RESID 92 (N): N 114.845 114.845 117.867 -3.022 RESID 92 (N): CA 52.858 52.858 51.773 1.085 RESID 92 (N): CB 43.278 43.278 41.799 1.479 RESID 92 (N): H 8.730 8.730 8.335 0.395 RESID 93 (T): N 114.421 114.421 115.308 -0.887 RESID 93 (T): HA 4.659 4.659 4.651 0.008 RESID 93 (T): CA 61.877 61.877 61.219 0.658 RESID 93 (T): CB 70.809 70.809 71.792 -0.983 RESID 93 (T): H 8.917 8.917 8.737 0.180 RESID 94 (I): N 125.766 125.766 121.351 4.415 RESID 94 (I): HA 4.539 4.539 4.516 0.023 RESID 94 (I): CA 61.434 61.434 60.390 1.044 RESID 94 (I): CB 39.229 39.229 39.156 0.073 RESID 94 (I): H 8.012 8.012 8.518 -0.506 RESID 95 (L): N 129.200 129.200 128.681 0.519 RESID 95 (L): HA 4.679 4.679 5.232 -0.553 RESID 95 (L): CA 53.767 53.767 53.434 0.333 RESID 95 (L): CB 45.660 45.660 45.624 0.036 RESID 95 (L): H 8.780 8.780 8.550 0.230 RESID 96 (T): N 117.640 117.640 124.044 -6.404 RESID 96 (T): HA 4.729 4.729 4.577 0.152 RESID 96 (T): CA 62.806 62.806 61.719 1.087 RESID 96 (T): CB 70.447 70.447 68.651 1.796 RESID 96 (T): H 7.889 7.889 8.229 -0.340 RESID 97 (V): N 127.422 127.422 122.308 5.114 RESID 97 (V): CA 60.599 60.599 60.101 0.498 RESID 97 (V): CB 31.387 31.387 34.265 -2.878 RESID 97 (V): H 9.125 9.125 8.208 0.917 RESID 98 (N): N 126.554 126.554 123.893 2.661 RESID 98 (N): HA 4.820 4.820 4.809 0.011 RESID 98 (N): CA 52.751 52.751 52.495 0.256 RESID 98 (N): CB 40.805 40.805 39.301 1.504 RESID 98 (N): H 8.990 8.990 8.232 0.758 RESID 99 (K): N 122.429 122.429 122.124 0.305 RESID 99 (K): HA 4.411 4.411 4.249 0.162 RESID 99 (K): CA 56.554 56.554 56.495 0.059 RESID 99 (K): CB 33.122 33.122 33.252 -0.130 RESID 99 (K): H 8.543 8.543 7.822 0.721 RESID 100 (T): N 119.080 119.080 117.419 1.661 RESID 100 (T): HA 4.308 4.308 4.129 0.179 RESID 100 (T): CA 62.162 62.162 64.099 -1.937 RESID 100 (T): CB 69.881 69.881 68.714 1.167 RESID 100 (T): H 8.407 8.407 8.423 -0.016 RESID 101 (D): N 123.942 123.942 122.775 1.167 RESID 101 (D): HA 4.655 4.655 4.724 -0.069 RESID 101 (D): CA 54.559 54.559 54.662 -0.103 RESID 101 (D): CB 41.111 41.111 41.718 -0.607 RESID 101 (D): H 8.561 8.561 8.146 0.415 N HA C CA CB H RESID 3 (I): 0.215 -0.095 ----- 0.337 -2.168 0.216 RESID 4 (D): -3.546 0.032 ----- -1.091 0.360 -0.028 RESID 5 (I): -2.373 0.143 ----- -1.457 1.490 -0.321 RESID 6 (T): 5.921 -0.277 ----- 1.339 -0.277 0.639 RESID 7 (V): 1.404 -0.222 ----- 0.404 0.592 -0.095 RESID 8 (S): -0.981 0.021 ----- -0.027 -0.564 -0.083 RESID 9 (A): 1.727 -0.140 ----- 0.188 1.038 0.003 RESID 10 (A): -4.504 -0.670 ----- 0.151 -1.960 0.268 RESID 11 (T): -3.538 0.196 ----- -0.451 3.614 -0.237 RESID 12 (L): 1.382 -0.603 ----- 0.336 -0.041 1.164 RESID 13 (S): 3.304 -0.039 ----- 0.874 -0.993 0.580 RESID 14 (S): -3.628 -0.284 ----- 0.363 -0.022 0.333 RESID 15 (I): -1.624 0.292 ----- 0.512 1.001 0.223 RESID 16 (S): 1.548 0.065 ----- -0.743 0.266 0.123 RESID 17 (I): 0.609 1.174 ----- -0.381 -0.759 0.232 RESID 18 (S): -1.348 ----- ----- -0.566 2.219 0.272 RESID 19 (P): ----- 0.268 ----- -0.940 2.485 ----- RESID 20 (I): -2.380 ----- ----- 1.127 -2.803 0.103 RESID 21 (N): ----- -0.503 ----- 0.983 -1.738 ----- RESID 22 (T): -3.588 -0.068 ----- 0.213 -1.771 0.579 RESID 23 (N): -0.587 0.807 ----- -0.371 1.264 -0.300 RESID 24 (I): -0.304 0.062 ----- 0.373 1.010 0.064 RESID 25 (N): 2.145 0.645 ----- -2.035 -2.298 -0.045 RESID 26 (T): -5.133 ----- ----- ----- ----- -0.490 RESID 27 (T): ----- -0.321 ----- 1.909 0.219 ----- RESID 28 (V): -0.281 ----- ----- 2.139 ----- 0.199 RESID 29 (S): ----- ----- ----- 1.477 0.504 ----- RESID 30 (K): -0.795 0.206 ----- 0.080 3.690 1.092 RESID 31 (Q): 2.537 -0.397 ----- 0.546 0.618 0.272 RESID 32 (F): 2.926 0.195 ----- 0.645 -1.248 -0.070 RESID 33 (F): -6.431 0.598 ----- -0.929 -0.923 1.003 RESID 34 (A): -3.179 0.403 ----- -1.527 0.449 0.371 RESID 35 (V): -0.950 0.333 ----- 0.590 -0.089 0.351 RESID 36 (G): 5.292 ----- ----- 1.335 ----- 0.879 RESID 37 (T): -1.529 -0.043 ----- 1.162 -0.445 0.614 RESID 38 (Y): 0.106 0.623 ----- -1.317 1.742 0.916 RESID 39 (S): -0.408 -0.189 ----- 0.767 -0.445 1.176 RESID 40 (D): 0.232 0.123 ----- -1.444 -0.895 -0.605 RESID 41 (G): 0.855 ----- ----- 0.164 ----- 0.510 RESID 42 (T): 0.863 ----- ----- 2.537 -0.209 0.101 RESID 43 (K): -0.319 ----- ----- -0.764 1.710 -0.152 RESID 44 (A): -5.703 -0.036 ----- -0.145 0.925 0.041 RESID 45 (D): -2.304 0.221 ----- 0.268 1.330 0.384 RESID 46 (L): 3.702 0.161 ----- -0.680 -0.314 1.276 RESID 47 (T): 4.570 -0.227 ----- ----- -0.979 -0.282 RESID 48 (S): -7.474 -0.173 ----- -0.235 0.374 1.117 RESID 49 (S): 1.029 0.224 ----- 0.830 1.353 -0.259 RESID 50 (V): -1.857 0.253 ----- -1.567 -0.341 -0.137 RESID 51 (T): -1.325 -0.244 ----- 0.642 -0.255 0.662 RESID 52 (W): 6.476 0.218 ----- 0.140 -0.265 0.842 RESID 53 (S): -1.217 -0.342 ----- 0.502 0.502 0.941 RESID 54 (S): -3.333 -0.020 ----- -2.517 0.030 0.200 RESID 55 (S): 3.151 0.039 ----- 0.201 -0.782 1.127 RESID 56 (N): -0.593 -0.111 ----- 1.546 -1.966 -0.161 RESID 57 (Q): 5.523 0.291 ----- -0.389 0.301 0.478 RESID 58 (S): -0.267 0.073 ----- -0.553 -0.118 0.064 RESID 59 (Q): -2.207 -0.023 ----- 0.924 0.349 -0.293 RESID 60 (A): -5.214 0.580 ----- -0.063 4.283 0.728 RESID 61 (K): -2.974 0.173 ----- -1.623 0.468 0.096 RESID 62 (V): -0.534 -0.021 ----- -1.218 -0.198 0.369 RESID 63 (S): 3.506 -0.191 ----- -0.340 0.914 -0.715 RESID 64 (N): 7.146 0.602 ----- 0.381 2.854 1.356 RESID 65 (A): 0.241 0.080 ----- -1.012 -0.162 -0.413 RESID 66 (S): 1.594 ----- ----- 1.321 -0.353 0.085 RESID 67 (E): 1.085 -0.161 ----- 1.084 -0.737 0.782 RESID 68 (T): -8.773 0.198 ----- -2.812 0.379 -0.814 RESID 69 (K): 0.564 -0.143 ----- -0.096 0.902 -1.211 RESID 70 (G): 8.207 ----- ----- -0.680 ----- -0.369 RESID 71 (L): -0.580 -0.073 ----- 0.173 1.514 0.294 RESID 72 (V): -10.071 -0.316 ----- 1.737 -2.588 0.781 RESID 73 (T): 4.245 -0.075 ----- 0.564 -0.699 0.573 RESID 74 (G): 5.046 ----- ----- 2.603 ----- 0.834 RESID 75 (I): 7.669 -0.159 ----- 0.824 -0.515 0.644 RESID 76 (A): 2.822 -0.483 ----- 1.454 0.814 1.027 RESID 77 (S): -4.772 -0.390 ----- 0.623 -0.518 -0.381 RESID 78 (G): -0.506 ----- ----- -0.148 ----- -0.080 RESID 79 (N): -5.189 ----- ----- 1.314 1.167 -0.301 RESID 80 (P): ----- -0.258 ----- 0.967 1.207 ----- RESID 81 (T): -5.362 0.454 ----- -0.946 0.772 0.482 RESID 82 (I): -0.297 ----- ----- -1.667 -0.217 0.366 RESID 83 (I): -2.354 -0.005 ----- 2.106 2.066 0.219 RESID 84 (A): -3.618 -0.783 ----- 0.107 -0.555 -0.076 RESID 85 (T): -3.187 0.438 ----- 0.422 1.503 -0.478 RESID 86 (Y): 5.993 -0.258 ----- 1.013 1.687 1.267 RESID 87 (G): 3.444 ----- ----- 0.807 ----- 0.248 RESID 88 (S): 2.791 -0.204 ----- 0.707 0.018 0.388 RESID 89 (V): 1.991 -0.037 ----- 1.925 -1.349 0.341 RESID 90 (S): 0.639 1.422 ----- 0.171 0.299 0.295 RESID 91 (G): 2.989 ----- ----- 0.963 ----- 0.568 RESID 92 (N): -3.022 ----- ----- 1.085 1.479 0.395 RESID 93 (T): -0.887 0.008 ----- 0.658 -0.983 0.180 RESID 94 (I): 4.415 0.023 ----- 1.044 0.073 -0.506 RESID 95 (L): 0.519 -0.553 ----- 0.333 0.036 0.230 RESID 96 (T): -6.404 0.152 ----- 1.087 1.796 -0.340 RESID 97 (V): 5.114 ----- ----- 0.498 -2.878 0.917 RESID 98 (N): 2.661 0.011 ----- 0.256 1.504 0.758 RESID 99 (K): 0.305 0.162 ----- 0.059 -0.130 0.721 RESID 100 (T): 1.661 0.179 ----- -1.937 1.167 -0.016 RESID 101 (D): 1.167 -0.069 ----- -0.103 -0.607 0.415 DATA CS_STAT_INFO N RMS: 3.638 ppm Count: 95 Average Difference: 0.082 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 94 Average Difference: -0.010 +/- 0.420 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: 1.085 ppm Count: 98 Average Difference: -0.190 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 91 Average Difference: -0.207 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 95 Average Difference: -0.268 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 121.305 -1.767 RESID 2 (N): HA 4.660 4.660 4.630 0.030 RESID 2 (N): CA 53.375 53.375 53.718 -0.343 RESID 2 (N): CB 38.819 38.819 39.264 -0.445 RESID 2 (N): H 8.473 8.473 8.588 -0.115 RESID 3 (I): N 120.822 120.822 120.567 0.255 RESID 3 (I): HA 4.134 4.134 3.854 0.280 RESID 3 (I): CA 61.242 61.242 61.087 0.155 RESID 3 (I): CB 38.795 38.795 37.916 0.879 RESID 3 (I): H 8.075 8.075 7.799 0.276 RESID 4 (D): N 124.424 124.424 124.206 0.218 RESID 4 (D): HA 4.621 4.621 4.445 0.176 RESID 4 (D): CA 54.259 54.259 54.840 -0.581 RESID 4 (D): CB 41.158 41.158 41.011 0.147 RESID 4 (D): H 8.438 8.438 8.284 0.154 RESID 5 (I): N 121.072 121.072 117.042 4.030 RESID 5 (I): HA 4.223 4.223 4.514 -0.291 RESID 5 (I): CA 61.492 61.492 60.423 1.069 RESID 5 (I): CB 38.607 38.607 39.688 -1.081 RESID 5 (I): H 8.142 8.142 7.878 0.264 RESID 6 (T): N 118.243 118.243 117.595 0.648 RESID 6 (T): HA 4.278 4.278 4.462 -0.184 RESID 6 (T): CA 62.425 62.425 61.277 1.148 RESID 6 (T): CB 69.891 69.891 69.001 0.890 RESID 6 (T): H 8.367 8.367 8.415 -0.048 RESID 7 (V): N 122.730 122.730 122.837 -0.107 RESID 7 (V): HA 4.105 4.105 3.989 0.116 RESID 7 (V): CA 62.314 62.314 63.369 -1.055 RESID 7 (V): CB 32.653 32.653 32.484 0.169 RESID 7 (V): H 8.095 8.095 7.800 0.295 RESID 8 (S): N 119.723 119.723 122.929 -3.206 RESID 8 (S): HA 4.390 4.390 4.199 0.191 RESID 8 (S): CA 58.148 58.148 59.150 -1.002 RESID 8 (S): CB 63.988 63.988 63.584 0.404 RESID 8 (S): H 8.352 8.352 8.867 -0.515 RESID 9 (A): N 126.516 126.516 120.452 6.064 RESID 9 (A): HA 4.264 4.264 4.120 0.144 RESID 9 (A): CA 52.201 52.201 53.218 -1.017 RESID 9 (A): CB 19.233 19.233 18.169 1.064 RESID 9 (A): H 8.365 8.365 7.782 0.583 RESID 10 (A): N 123.691 123.691 122.651 1.040 RESID 10 (A): HA 4.212 4.212 4.353 -0.141 RESID 10 (A): CA 52.361 52.361 53.197 -0.836 RESID 10 (A): CB 19.534 19.534 19.564 -0.030 RESID 10 (A): H 8.342 8.342 8.528 -0.186 RESID 11 (T): N 112.866 112.866 113.364 -0.498 RESID 11 (T): HA 4.609 4.609 4.424 0.185 RESID 11 (T): CA 60.251 60.251 62.311 -2.060 RESID 11 (T): CB 71.167 71.167 69.681 1.486 RESID 11 (T): H 8.547 8.547 7.914 0.633 RESID 12 (L): N 125.987 125.987 129.058 -3.071 RESID 12 (L): HA 3.428 3.428 4.457 -1.029 RESID 12 (L): CA 56.216 56.216 54.679 1.537 RESID 12 (L): CB 41.294 41.294 42.862 -1.568 RESID 12 (L): H 8.832 8.832 8.574 0.258 RESID 13 (S): N 123.347 123.347 122.044 1.303 RESID 13 (S): HA 4.556 4.556 4.595 -0.039 RESID 13 (S): CA 59.802 59.802 58.765 1.037 RESID 13 (S): CB 64.524 64.524 64.369 0.155 RESID 13 (S): H 9.143 9.143 8.621 0.522 RESID 14 (S): N 112.067 112.067 115.097 -3.030 RESID 14 (S): HA 4.485 4.485 4.609 -0.124 RESID 14 (S): CA 57.767 57.767 57.996 -0.229 RESID 14 (S): CB 64.988 64.988 64.782 0.206 RESID 14 (S): H 7.901 7.901 7.368 0.533 RESID 15 (I): N 120.108 120.108 122.244 -2.136 RESID 15 (I): HA 4.651 4.651 4.489 0.162 RESID 15 (I): CA 60.360 60.360 59.121 1.239 RESID 15 (I): CB 42.627 42.627 41.180 1.447 RESID 15 (I): H 8.611 8.611 8.349 0.262 RESID 16 (S): N 120.978 120.978 119.015 1.963 RESID 16 (S): HA 4.880 4.880 4.802 0.078 RESID 16 (S): CA 56.389 56.389 56.804 -0.415 RESID 16 (S): CB 65.628 65.628 65.777 -0.149 RESID 16 (S): H 8.776 8.776 8.918 -0.142 RESID 17 (I): N 125.961 125.961 123.930 2.031 RESID 17 (I): HA 5.439 5.439 4.465 0.974 RESID 17 (I): CA 59.300 59.300 60.481 -1.181 RESID 17 (I): CB 39.536 39.536 41.020 -1.484 RESID 17 (I): H 8.838 8.838 8.587 0.251 RESID 18 (S): N 122.774 122.774 121.837 0.937 RESID 18 (S): CA 55.479 55.479 56.136 -0.657 RESID 18 (S): CB 65.090 65.090 63.691 1.399 RESID 18 (S): H 9.101 9.101 8.693 0.408 RESID 19 (P): HA 4.695 4.695 4.269 0.426 RESID 19 (P): CA 61.685 61.685 62.670 -0.985 RESID 19 (P): CB 34.998 34.998 32.122 2.876 RESID 20 (I): N 117.784 117.784 120.530 -2.746 RESID 20 (I): CA 61.535 61.535 60.950 0.585 RESID 20 (I): CB 39.132 39.132 41.176 -2.044 RESID 20 (I): H 8.214 8.214 8.042 0.172 RESID 21 (N): HA 4.763 4.763 5.101 -0.338 RESID 21 (N): CA 53.566 53.566 53.464 0.102 RESID 21 (N): CB 37.531 37.531 39.061 -1.530 RESID 22 (T): N 114.787 114.787 119.059 -4.272 RESID 22 (T): HA 4.572 4.572 4.623 -0.051 RESID 22 (T): CA 61.231 61.231 60.439 0.792 RESID 22 (T): CB 69.883 69.883 71.341 -1.458 RESID 22 (T): H 8.846 8.846 8.208 0.638 RESID 23 (N): N 119.957 119.957 119.986 -0.029 RESID 23 (N): HA 5.789 5.789 4.969 0.820 RESID 23 (N): CA 52.365 52.365 52.664 -0.299 RESID 23 (N): CB 41.327 41.327 40.426 0.901 RESID 23 (N): H 8.282 8.282 8.462 -0.180 RESID 24 (I): N 118.302 118.302 118.252 0.050 RESID 24 (I): HA 4.703 4.703 4.606 0.097 RESID 24 (I): CA 59.608 59.608 59.547 0.062 RESID 24 (I): CB 42.498 42.498 41.739 0.759 RESID 24 (I): H 8.959 8.959 8.627 0.332 RESID 25 (N): N 122.659 122.659 121.517 1.142 RESID 25 (N): HA 5.523 5.523 4.894 0.629 RESID 25 (N): CA 51.274 51.274 51.845 -0.571 RESID 25 (N): CB 39.186 39.186 40.550 -1.364 RESID 25 (N): H 8.376 8.376 8.515 -0.139 RESID 26 (T): N 108.598 108.598 113.320 -4.722 RESID 26 (T): H 8.169 8.169 8.678 -0.509 RESID 27 (T): HA 4.227 4.227 3.997 0.230 RESID 27 (T): CA 64.696 64.696 63.087 1.609 RESID 27 (T): CB 69.914 69.914 69.027 0.887 RESID 28 (V): N 124.010 124.010 123.318 0.692 RESID 28 (V): CA 62.525 62.525 59.797 2.728 RESID 28 (V): H 7.933 7.933 7.696 0.237 RESID 29 (S): CA 58.052 58.052 56.828 1.224 RESID 29 (S): CB 65.012 65.012 64.559 0.453 RESID 30 (K): N 124.031 124.031 122.652 1.379 RESID 30 (K): HA 4.499 4.499 4.444 0.055 RESID 30 (K): CA 54.855 54.855 54.390 0.465 RESID 30 (K): CB 37.337 37.337 33.799 3.538 RESID 30 (K): H 9.362 9.362 8.322 1.040 RESID 31 (Q): N 128.579 128.579 123.752 4.827 RESID 31 (Q): HA 3.689 3.689 4.366 -0.677 RESID 31 (Q): CA 56.068 56.068 54.733 1.335 RESID 31 (Q): CB 29.300 29.300 29.169 0.131 RESID 31 (Q): H 8.720 8.720 8.521 0.199 RESID 32 (F): N 128.404 128.404 124.122 4.282 RESID 32 (F): HA 4.988 4.988 4.779 0.209 RESID 32 (F): CA 56.319 56.319 56.227 0.092 RESID 32 (F): CB 40.843 40.843 40.916 -0.073 RESID 32 (F): H 7.734 7.734 8.354 -0.620 RESID 33 (F): N 114.574 114.574 119.353 -4.779 RESID 33 (F): HA 5.519 5.519 4.834 0.685 RESID 33 (F): CA 56.219 56.219 57.137 -0.918 RESID 33 (F): CB 42.799 42.799 43.028 -0.229 RESID 33 (F): H 9.350 9.350 8.410 0.940 RESID 34 (A): N 123.237 123.237 126.877 -3.640 RESID 34 (A): HA 5.189 5.189 4.844 0.345 RESID 34 (A): CA 49.865 49.865 51.070 -1.205 RESID 34 (A): CB 21.831 21.831 22.039 -0.208 RESID 34 (A): H 8.928 8.928 8.498 0.430 RESID 35 (V): N 122.872 122.872 118.471 4.401 RESID 35 (V): HA 4.657 4.657 4.983 -0.326 RESID 35 (V): CA 61.179 61.179 59.250 1.929 RESID 35 (V): CB 34.218 34.218 34.857 -0.639 RESID 35 (V): H 8.943 8.943 8.702 0.241 RESID 36 (G): N 118.442 118.442 111.600 6.842 RESID 36 (G): CA 45.108 45.108 44.218 0.890 RESID 36 (G): H 9.840 9.840 8.984 0.856 RESID 37 (T): N 119.684 119.684 121.806 -2.122 RESID 37 (T): HA 5.021 5.021 5.273 -0.252 RESID 37 (T): CA 62.439 62.439 60.703 1.736 RESID 37 (T): CB 69.781 69.781 70.039 -0.258 RESID 37 (T): H 8.624 8.624 7.906 0.718 RESID 38 (Y): N 126.765 126.765 125.978 0.787 RESID 38 (Y): HA 4.995 4.995 4.843 0.152 RESID 38 (Y): CA 58.011 58.011 57.701 0.310 RESID 38 (Y): CB 40.909 40.909 38.988 1.921 RESID 38 (Y): H 9.401 9.401 8.365 1.036 RESID 39 (S): N 118.044 118.044 118.748 -0.704 RESID 39 (S): HA 4.083 4.083 4.256 -0.173 RESID 39 (S): CA 61.367 61.367 60.978 0.389 RESID 39 (S): CB 62.722 62.722 63.068 -0.346 RESID 39 (S): H 9.725 9.725 8.799 0.926 RESID 40 (D): N 119.583 119.583 120.524 -0.941 RESID 40 (D): HA 4.713 4.713 4.643 0.070 RESID 40 (D): CA 52.738 52.738 54.680 -1.942 RESID 40 (D): CB 40.537 40.537 40.974 -0.437 RESID 40 (D): H 7.716 7.716 8.413 -0.697 RESID 41 (G): N 108.650 108.650 108.526 0.124 RESID 41 (G): CA 45.276 45.276 45.194 0.082 RESID 41 (G): H 8.417 8.417 8.029 0.388 RESID 42 (T): N 113.772 113.772 112.908 0.864 RESID 42 (T): CA 62.967 62.967 60.642 2.325 RESID 42 (T): CB 71.053 71.053 71.296 -0.242 RESID 42 (T): H 7.892 7.892 7.813 0.079 RESID 43 (K): N 118.360 118.360 120.136 -1.776 RESID 43 (K): CA 54.610 54.610 55.449 -0.839 RESID 43 (K): CB 36.729 36.729 35.206 1.523 RESID 43 (K): H 8.356 8.356 8.404 -0.048 RESID 44 (A): N 121.532 121.532 128.373 -6.841 RESID 44 (A): HA 4.639 4.639 4.723 -0.084 RESID 44 (A): CA 51.411 51.411 51.684 -0.273 RESID 44 (A): CB 23.598 23.598 22.262 1.336 RESID 44 (A): H 8.890 8.890 8.896 -0.006 RESID 45 (D): N 121.587 121.587 124.158 -2.571 RESID 45 (D): HA 4.805 4.805 4.705 0.100 RESID 45 (D): CA 55.272 55.272 53.248 2.024 RESID 45 (D): CB 40.881 40.881 38.721 2.160 RESID 45 (D): H 8.961 8.961 8.673 0.288 RESID 46 (L): N 128.252 128.252 121.565 6.687 RESID 46 (L): HA 4.838 4.838 5.068 -0.230 RESID 46 (L): CA 53.603 53.603 53.437 0.167 RESID 46 (L): CB 43.920 43.920 43.980 -0.060 RESID 46 (L): H 9.214 9.214 7.700 1.514 RESID 47 (T): N 122.416 122.416 114.480 7.936 RESID 47 (T): HA 4.498 4.498 4.408 0.090 RESID 47 (T): CB 69.413 69.413 69.532 -0.119 RESID 47 (T): H 8.986 8.986 8.625 0.361 RESID 48 (S): N 109.841 109.841 118.012 -8.171 RESID 48 (S): HA 4.477 4.477 4.121 0.356 RESID 48 (S): CA 60.134 60.134 60.889 -0.756 RESID 48 (S): CB 63.846 63.846 62.576 1.270 RESID 48 (S): H 8.735 8.735 8.023 0.712 RESID 49 (S): N 116.988 116.988 116.322 0.666 RESID 49 (S): HA 4.694 4.694 4.265 0.429 RESID 49 (S): CA 59.965 59.965 59.874 0.091 RESID 49 (S): CB 64.972 64.972 63.130 1.842 RESID 49 (S): H 8.066 8.066 7.995 0.071 RESID 50 (V): N 113.701 113.701 119.856 -6.155 RESID 50 (V): HA 4.299 4.299 3.736 0.563 RESID 50 (V): CA 61.079 61.079 61.599 -0.520 RESID 50 (V): CB 32.172 32.172 32.889 -0.717 RESID 50 (V): H 7.481 7.481 7.003 0.478 RESID 51 (T): N 116.116 116.116 124.308 -8.192 RESID 51 (T): HA 4.510 4.510 4.673 -0.163 RESID 51 (T): CA 62.575 62.575 62.806 -0.231 RESID 51 (T): CB 70.008 70.008 69.868 0.140 RESID 51 (T): H 8.998 8.998 8.496 0.502 RESID 52 (W): N 133.471 133.471 127.082 6.389 RESID 52 (W): HA 5.366 5.366 5.396 -0.030 RESID 52 (W): CA 56.750 56.750 56.316 0.433 RESID 52 (W): CB 31.469 31.469 31.087 0.382 RESID 52 (W): H 9.640 9.640 8.693 0.947 RESID 53 (S): N 116.986 116.986 118.559 -1.573 RESID 53 (S): HA 4.593 4.593 4.902 -0.309 RESID 53 (S): CA 58.025 58.025 57.718 0.308 RESID 53 (S): CB 65.888 65.888 66.067 -0.179 RESID 53 (S): H 9.980 9.980 8.963 1.017 RESID 54 (S): N 112.794 112.794 120.407 -7.613 RESID 54 (S): HA 5.508 5.508 5.568 -0.060 RESID 54 (S): CA 53.568 53.568 56.122 -2.554 RESID 54 (S): CB 66.245 66.245 66.167 0.078 RESID 54 (S): H 8.566 8.566 8.690 -0.124 RESID 55 (S): N 122.420 122.420 119.293 3.127 RESID 55 (S): HA 4.235 4.235 4.279 -0.044 RESID 55 (S): CA 60.526 60.526 59.965 0.561 RESID 55 (S): CB 62.670 62.670 63.422 -0.752 RESID 55 (S): H 9.679 9.679 8.469 1.210 RESID 56 (N): N 118.092 118.092 120.547 -2.455 RESID 56 (N): HA 4.724 4.724 4.695 0.029 RESID 56 (N): CA 53.583 53.583 53.592 -0.009 RESID 56 (N): CB 37.883 37.883 39.026 -1.143 RESID 56 (N): H 7.992 7.992 8.405 -0.413 RESID 57 (Q): N 126.746 126.746 122.513 4.233 RESID 57 (Q): HA 4.517 4.517 4.118 0.399 RESID 57 (Q): CA 57.680 57.680 58.551 -0.871 RESID 57 (Q): CB 28.794 28.794 28.626 0.168 RESID 57 (Q): H 9.367 9.367 8.864 0.503 RESID 58 (S): N 113.148 113.148 113.165 -0.017 RESID 58 (S): HA 4.302 4.302 4.335 -0.033 RESID 58 (S): CA 60.091 60.091 60.596 -0.505 RESID 58 (S): CB 63.026 63.026 63.264 -0.238 RESID 58 (S): H 8.203 8.203 8.117 0.086 RESID 59 (Q): N 116.425 116.425 116.866 -0.441 RESID 59 (Q): HA 4.542 4.542 4.501 0.041 RESID 59 (Q): CA 56.180 56.180 56.177 0.003 RESID 59 (Q): CB 29.623 29.623 29.008 0.615 RESID 59 (Q): H 7.278 7.278 7.655 -0.377 RESID 60 (A): N 119.214 119.214 124.604 -5.390 RESID 60 (A): HA 4.904 4.904 4.350 0.554 RESID 60 (A): CA 52.361 52.361 51.769 0.592 RESID 60 (A): CB 22.074 22.074 17.535 4.539 RESID 60 (A): H 8.139 8.139 7.638 0.501 RESID 61 (K): N 120.692 120.692 121.747 -1.055 RESID 61 (K): HA 4.875 4.875 4.689 0.186 RESID 61 (K): CA 53.804 53.804 55.492 -1.688 RESID 61 (K): CB 36.105 36.105 35.138 0.967 RESID 61 (K): H 8.392 8.392 8.229 0.163 RESID 62 (V): N 118.353 118.353 118.796 -0.443 RESID 62 (V): HA 4.934 4.934 4.856 0.078 RESID 62 (V): CA 58.065 58.065 59.472 -1.407 RESID 62 (V): CB 34.564 34.564 34.908 -0.344 RESID 62 (V): H 8.724 8.724 8.322 0.402 RESID 63 (S): N 119.944 119.944 118.917 1.027 RESID 63 (S): HA 4.346 4.346 4.625 -0.279 RESID 63 (S): CA 57.530 57.530 57.096 0.434 RESID 63 (S): CB 63.859 63.859 63.281 0.578 RESID 63 (S): H 7.860 7.860 8.213 -0.353 RESID 64 (N): N 124.532 124.532 122.089 2.443 RESID 64 (N): HA 5.246 5.246 4.780 0.466 RESID 64 (N): CA 53.380 53.380 51.906 1.474 RESID 64 (N): CB 41.513 41.513 39.554 1.958 RESID 64 (N): H 9.151 9.151 8.015 1.136 RESID 65 (A): N 126.870 126.870 126.604 0.266 RESID 65 (A): HA 4.309 4.309 4.211 0.098 RESID 65 (A): CA 52.330 52.330 53.320 -0.990 RESID 65 (A): CB 18.544 18.544 18.686 -0.142 RESID 65 (A): H 8.115 8.115 8.491 -0.376 RESID 66 (S): N 116.292 116.292 115.200 1.092 RESID 66 (S): CA 62.570 62.570 60.827 1.743 RESID 66 (S): CB 63.073 63.073 63.447 -0.374 RESID 66 (S): H 8.743 8.743 8.594 0.149 RESID 67 (E): N 117.021 117.021 115.030 1.991 RESID 67 (E): HA 4.216 4.216 4.215 0.001 RESID 67 (E): CA 58.873 58.873 58.005 0.869 RESID 67 (E): CB 29.559 29.559 30.066 -0.507 RESID 67 (E): H 9.186 9.186 8.492 0.694 RESID 68 (T): N 107.110 107.110 113.814 -6.704 RESID 68 (T): HA 4.796 4.796 4.246 0.550 RESID 68 (T): CA 59.162 59.162 61.906 -2.744 RESID 68 (T): CB 69.331 69.331 68.969 0.362 RESID 68 (T): H 7.369 7.369 8.285 -0.916 RESID 69 (K): N 122.826 122.826 120.511 2.315 RESID 69 (K): HA 3.669 3.669 3.993 -0.324 RESID 69 (K): CA 58.248 58.248 57.417 0.831 RESID 69 (K): CB 33.057 33.057 32.740 0.317 RESID 69 (K): H 6.924 6.924 7.429 -0.505 RESID 70 (G): N 111.617 111.617 105.190 6.427 RESID 70 (G): CA 44.445 44.445 44.172 0.273 RESID 70 (G): H 7.947 7.947 8.138 -0.191 RESID 71 (L): N 120.786 120.786 116.814 3.972 RESID 71 (L): HA 4.052 4.052 4.095 -0.043 RESID 71 (L): CA 55.592 55.592 55.404 0.188 RESID 71 (L): CB 43.108 43.108 41.037 2.071 RESID 71 (L): H 7.782 7.782 7.440 0.342 RESID 72 (V): N 107.012 107.012 125.287 -18.275 RESID 72 (V): HA 4.631 4.631 4.892 -0.261 RESID 72 (V): CA 61.518 61.518 60.608 0.910 RESID 72 (V): CB 32.751 32.751 33.318 -0.567 RESID 72 (V): H 8.972 8.972 8.319 0.653 RESID 73 (T): N 121.860 121.860 124.394 -2.534 RESID 73 (T): HA 4.764 4.764 4.682 0.082 RESID 73 (T): CA 61.299 61.299 61.362 -0.063 RESID 73 (T): CB 71.624 71.624 71.010 0.614 RESID 73 (T): H 8.939 8.939 8.354 0.586 RESID 74 (G): N 114.171 114.171 110.174 3.997 RESID 74 (G): CA 46.346 46.346 43.612 2.734 RESID 74 (G): H 9.194 9.194 8.068 1.126 RESID 75 (I): N 126.338 126.338 120.757 5.581 RESID 75 (I): HA 4.117 4.117 4.267 -0.150 RESID 75 (I): CA 61.735 61.735 61.320 0.415 RESID 75 (I): CB 38.859 38.859 38.228 0.631 RESID 75 (I): H 8.910 8.910 8.517 0.393 RESID 76 (A): N 122.268 122.268 121.494 0.774 RESID 76 (A): HA 4.391 4.391 4.521 -0.130 RESID 76 (A): CA 51.898 51.898 50.585 1.313 RESID 76 (A): CB 21.985 21.985 21.330 0.655 RESID 76 (A): H 8.410 8.410 7.490 0.920 RESID 77 (S): N 110.536 110.536 116.774 -6.238 RESID 77 (S): HA 3.998 3.998 4.204 -0.206 RESID 77 (S): CA 58.637 58.637 59.046 -0.409 RESID 77 (S): CB 64.148 64.148 63.648 0.500 RESID 77 (S): H 8.086 8.086 8.598 -0.512 RESID 78 (G): N 108.428 108.428 109.564 -1.136 RESID 78 (G): CA 44.544 44.544 44.779 -0.235 RESID 78 (G): H 8.051 8.051 8.128 -0.077 RESID 79 (N): N 116.152 116.152 121.577 -5.425 RESID 79 (N): CA 51.395 51.395 50.360 1.035 RESID 79 (N): CB 39.858 39.858 39.355 0.503 RESID 79 (N): H 8.222 8.222 8.490 -0.268 RESID 80 (P): HA 4.433 4.433 4.608 -0.175 RESID 80 (P): CA 63.499 63.499 62.570 0.929 RESID 80 (P): CB 32.002 32.002 30.193 1.809 RESID 81 (T): N 115.077 115.077 117.694 -2.617 RESID 81 (T): HA 4.838 4.838 4.414 0.424 RESID 81 (T): CA 61.792 61.792 62.748 -0.956 RESID 81 (T): CB 70.635 70.635 69.447 1.188 RESID 81 (T): H 8.754 8.754 8.170 0.584 RESID 82 (I): N 126.538 126.538 127.662 -1.124 RESID 82 (I): CA 57.728 57.728 61.168 -3.440 RESID 82 (I): CB 36.731 36.731 38.786 -2.055 RESID 82 (I): H 8.986 8.986 8.738 0.248 RESID 83 (I): N 126.649 126.649 128.300 -1.651 RESID 83 (I): HA 4.642 4.642 4.751 -0.109 RESID 83 (I): CA 60.636 60.636 58.095 2.541 RESID 83 (I): CB 40.952 40.952 39.671 1.281 RESID 83 (I): H 8.973 8.973 8.718 0.255 RESID 84 (A): N 126.429 126.429 129.629 -3.200 RESID 84 (A): HA 4.495 4.495 5.333 -0.838 RESID 84 (A): CA 49.741 49.741 49.793 -0.052 RESID 84 (A): CB 21.444 21.444 22.085 -0.641 RESID 84 (A): H 8.423 8.423 8.661 -0.238 RESID 85 (T): N 116.628 116.628 121.187 -4.559 RESID 85 (T): HA 4.819 4.819 4.720 0.099 RESID 85 (T): CA 61.556 61.556 61.882 -0.326 RESID 85 (T): CB 71.694 71.694 70.926 0.768 RESID 85 (T): H 8.147 8.147 8.772 -0.625 RESID 86 (Y): N 127.831 127.831 128.810 -0.979 RESID 86 (Y): HA 4.601 4.601 4.696 -0.095 RESID 86 (Y): CA 57.703 57.703 57.619 0.084 RESID 86 (Y): CB 40.488 40.488 40.832 -0.344 RESID 86 (Y): H 9.123 9.123 8.256 0.867 RESID 87 (G): N 118.193 118.193 115.951 2.242 RESID 87 (G): CA 47.004 47.004 46.215 0.789 RESID 87 (G): H 8.760 8.760 8.300 0.460 RESID 88 (S): N 121.951 121.951 119.548 2.403 RESID 88 (S): HA 4.339 4.339 4.664 -0.325 RESID 88 (S): CA 58.673 58.673 57.937 0.737 RESID 88 (S): CB 63.569 63.569 64.122 -0.553 RESID 88 (S): H 8.768 8.768 8.403 0.365 RESID 89 (V): N 124.193 124.193 121.775 2.418 RESID 89 (V): HA 4.235 4.235 4.366 -0.131 RESID 89 (V): CA 61.891 61.891 61.394 0.497 RESID 89 (V): CB 33.106 33.106 34.928 -1.822 RESID 89 (V): H 7.860 7.860 7.275 0.585 RESID 90 (S): N 118.986 118.986 119.610 -0.624 RESID 90 (S): HA 5.503 5.503 5.134 0.369 RESID 90 (S): CA 56.541 56.541 56.745 -0.204 RESID 90 (S): CB 66.805 66.805 66.969 -0.164 RESID 90 (S): H 8.523 8.523 8.414 0.109 RESID 91 (G): N 111.324 111.324 107.249 4.075 RESID 91 (G): CA 44.248 44.248 43.937 0.311 RESID 91 (G): H 8.961 8.961 8.480 0.481 RESID 92 (N): N 114.845 114.845 118.756 -3.911 RESID 92 (N): CA 52.858 52.858 52.373 0.485 RESID 92 (N): CB 43.278 43.278 41.806 1.472 RESID 92 (N): H 8.730 8.730 8.274 0.456 RESID 93 (T): N 114.421 114.421 120.471 -6.050 RESID 93 (T): HA 4.659 4.659 4.501 0.158 RESID 93 (T): CA 61.877 61.877 60.804 1.073 RESID 93 (T): CB 70.809 70.809 70.943 -0.134 RESID 93 (T): H 8.917 8.917 8.643 0.274 RESID 94 (I): N 125.766 125.766 122.839 2.927 RESID 94 (I): HA 4.539 4.539 4.547 -0.008 RESID 94 (I): CA 61.434 61.434 58.896 2.538 RESID 94 (I): CB 39.229 39.229 39.926 -0.697 RESID 94 (I): H 8.012 8.012 8.482 -0.470 RESID 95 (L): N 129.200 129.200 126.247 2.953 RESID 95 (L): HA 4.679 4.679 5.298 -0.619 RESID 95 (L): CA 53.767 53.767 53.586 0.181 RESID 95 (L): CB 45.660 45.660 46.093 -0.433 RESID 95 (L): H 8.780 8.780 8.276 0.504 RESID 96 (T): N 117.640 117.640 123.233 -5.593 RESID 96 (T): HA 4.729 4.729 4.522 0.207 RESID 96 (T): CA 62.806 62.806 62.349 0.457 RESID 96 (T): CB 70.447 70.447 68.922 1.525 RESID 96 (T): H 7.889 7.889 8.150 -0.261 RESID 97 (V): N 127.422 127.422 123.413 4.009 RESID 97 (V): CA 60.599 60.599 59.702 0.897 RESID 97 (V): CB 31.387 31.387 33.780 -2.393 RESID 97 (V): H 9.125 9.125 8.149 0.976 RESID 98 (N): N 126.554 126.554 123.810 2.744 RESID 98 (N): HA 4.820 4.820 4.813 0.007 RESID 98 (N): CA 52.751 52.751 52.078 0.673 RESID 98 (N): CB 40.805 40.805 38.968 1.837 RESID 98 (N): H 8.990 8.990 8.590 0.400 RESID 99 (K): N 122.429 122.429 122.239 0.190 RESID 99 (K): HA 4.411 4.411 4.232 0.179 RESID 99 (K): CA 56.554 56.554 57.159 -0.605 RESID 99 (K): CB 33.122 33.122 32.201 0.921 RESID 99 (K): H 8.543 8.543 8.190 0.353 RESID 100 (T): N 119.080 119.080 119.688 -0.608 RESID 100 (T): HA 4.308 4.308 4.449 -0.141 RESID 100 (T): CA 62.162 62.162 63.474 -1.312 RESID 100 (T): CB 69.881 69.881 69.112 0.769 RESID 100 (T): H 8.407 8.407 8.159 0.248 RESID 101 (D): N 123.942 123.942 121.096 2.846 RESID 101 (D): HA 4.655 4.655 4.818 -0.163 RESID 101 (D): CA 54.559 54.559 53.653 0.906 RESID 101 (D): CB 41.111 41.111 41.683 -0.572 RESID 101 (D): H 8.561 8.561 8.094 0.467 N HA C CA CB H RESID 3 (I): 0.255 0.280 ----- 0.155 0.879 0.276 RESID 4 (D): 0.218 0.176 ----- -0.581 0.147 0.154 RESID 5 (I): 4.030 -0.291 ----- 1.069 -1.081 0.264 RESID 6 (T): 0.648 -0.184 ----- 1.148 0.890 -0.048 RESID 7 (V): -0.107 0.116 ----- -1.055 0.169 0.295 RESID 8 (S): -3.206 0.191 ----- -1.002 0.404 -0.515 RESID 9 (A): 6.064 0.144 ----- -1.017 1.064 0.583 RESID 10 (A): 1.040 -0.141 ----- -0.836 -0.030 -0.186 RESID 11 (T): -0.498 0.185 ----- -2.060 1.486 0.633 RESID 12 (L): -3.071 -1.029 ----- 1.537 -1.568 0.258 RESID 13 (S): 1.303 -0.039 ----- 1.037 0.155 0.522 RESID 14 (S): -3.030 -0.124 ----- -0.229 0.206 0.533 RESID 15 (I): -2.136 0.162 ----- 1.239 1.447 0.262 RESID 16 (S): 1.963 0.078 ----- -0.415 -0.149 -0.142 RESID 17 (I): 2.031 0.974 ----- -1.181 -1.484 0.251 RESID 18 (S): 0.937 ----- ----- -0.657 1.399 0.408 RESID 19 (P): ----- 0.426 ----- -0.985 2.876 ----- RESID 20 (I): -2.746 ----- ----- 0.585 -2.044 0.172 RESID 21 (N): ----- -0.338 ----- 0.102 -1.530 ----- RESID 22 (T): -4.272 -0.051 ----- 0.792 -1.458 0.638 RESID 23 (N): -0.029 0.820 ----- -0.299 0.901 -0.180 RESID 24 (I): 0.050 0.097 ----- 0.062 0.759 0.332 RESID 25 (N): 1.142 0.629 ----- -0.571 -1.364 -0.139 RESID 26 (T): -4.722 ----- ----- ----- ----- -0.509 RESID 27 (T): ----- 0.230 ----- 1.609 0.887 ----- RESID 28 (V): 0.692 ----- ----- 2.728 ----- 0.237 RESID 29 (S): ----- ----- ----- 1.224 0.453 ----- RESID 30 (K): 1.379 0.055 ----- 0.465 3.538 1.040 RESID 31 (Q): 4.827 -0.677 ----- 1.335 0.131 0.199 RESID 32 (F): 4.282 0.209 ----- 0.092 -0.073 -0.620 RESID 33 (F): -4.779 0.685 ----- -0.918 -0.229 0.940 RESID 34 (A): -3.640 0.345 ----- -1.205 -0.208 0.430 RESID 35 (V): 4.401 -0.326 ----- 1.929 -0.639 0.241 RESID 36 (G): 6.842 ----- ----- 0.890 ----- 0.856 RESID 37 (T): -2.122 -0.252 ----- 1.736 -0.258 0.718 RESID 38 (Y): 0.787 0.152 ----- 0.310 1.921 1.036 RESID 39 (S): -0.704 -0.173 ----- 0.389 -0.346 0.926 RESID 40 (D): -0.941 0.070 ----- -1.942 -0.437 -0.697 RESID 41 (G): 0.124 ----- ----- 0.082 ----- 0.388 RESID 42 (T): 0.864 ----- ----- 2.325 -0.242 0.079 RESID 43 (K): -1.776 ----- ----- -0.839 1.523 -0.048 RESID 44 (A): -6.841 -0.084 ----- -0.273 1.336 -0.006 RESID 45 (D): -2.571 0.100 ----- 2.024 2.160 0.288 RESID 46 (L): 6.687 -0.230 ----- 0.167 -0.060 1.514 RESID 47 (T): 7.936 0.090 ----- ----- -0.119 0.361 RESID 48 (S): -8.171 0.356 ----- -0.756 1.270 0.712 RESID 49 (S): 0.666 0.429 ----- 0.091 1.842 0.071 RESID 50 (V): -6.155 0.563 ----- -0.520 -0.717 0.478 RESID 51 (T): -8.192 -0.163 ----- -0.231 0.140 0.502 RESID 52 (W): 6.389 -0.030 ----- 0.433 0.382 0.947 RESID 53 (S): -1.573 -0.309 ----- 0.308 -0.179 1.017 RESID 54 (S): -7.613 -0.060 ----- -2.554 0.078 -0.124 RESID 55 (S): 3.127 -0.044 ----- 0.561 -0.752 1.210 RESID 56 (N): -2.455 0.029 ----- -0.009 -1.143 -0.413 RESID 57 (Q): 4.233 0.399 ----- -0.871 0.168 0.503 RESID 58 (S): -0.017 -0.033 ----- -0.505 -0.238 0.086 RESID 59 (Q): -0.441 0.041 ----- 0.003 0.615 -0.377 RESID 60 (A): -5.390 0.554 ----- 0.592 4.539 0.501 RESID 61 (K): -1.055 0.186 ----- -1.688 0.967 0.163 RESID 62 (V): -0.443 0.078 ----- -1.407 -0.344 0.402 RESID 63 (S): 1.027 -0.279 ----- 0.434 0.578 -0.353 RESID 64 (N): 2.443 0.466 ----- 1.474 1.958 1.136 RESID 65 (A): 0.266 0.098 ----- -0.990 -0.142 -0.376 RESID 66 (S): 1.092 ----- ----- 1.743 -0.374 0.149 RESID 67 (E): 1.991 0.001 ----- 0.869 -0.507 0.694 RESID 68 (T): -6.704 0.550 ----- -2.744 0.362 -0.916 RESID 69 (K): 2.315 -0.324 ----- 0.831 0.317 -0.505 RESID 70 (G): 6.427 ----- ----- 0.273 ----- -0.191 RESID 71 (L): 3.972 -0.043 ----- 0.188 2.071 0.342 RESID 72 (V): -18.275 -0.261 ----- 0.910 -0.567 0.653 RESID 73 (T): -2.534 0.082 ----- -0.063 0.614 0.586 RESID 74 (G): 3.997 ----- ----- 2.734 ----- 1.126 RESID 75 (I): 5.581 -0.150 ----- 0.415 0.631 0.393 RESID 76 (A): 0.774 -0.130 ----- 1.313 0.655 0.920 RESID 77 (S): -6.238 -0.206 ----- -0.409 0.500 -0.512 RESID 78 (G): -1.136 ----- ----- -0.235 ----- -0.077 RESID 79 (N): -5.425 ----- ----- 1.035 0.503 -0.268 RESID 80 (P): ----- -0.175 ----- 0.929 1.809 ----- RESID 81 (T): -2.617 0.424 ----- -0.956 1.188 0.584 RESID 82 (I): -1.124 ----- ----- -3.440 -2.055 0.248 RESID 83 (I): -1.651 -0.109 ----- 2.541 1.281 0.255 RESID 84 (A): -3.200 -0.838 ----- -0.052 -0.641 -0.238 RESID 85 (T): -4.559 0.099 ----- -0.326 0.768 -0.625 RESID 86 (Y): -0.979 -0.095 ----- 0.084 -0.344 0.867 RESID 87 (G): 2.242 ----- ----- 0.789 ----- 0.460 RESID 88 (S): 2.403 -0.325 ----- 0.737 -0.553 0.365 RESID 89 (V): 2.418 -0.131 ----- 0.497 -1.822 0.585 RESID 90 (S): -0.624 0.369 ----- -0.204 -0.164 0.109 RESID 91 (G): 4.075 ----- ----- 0.311 ----- 0.481 RESID 92 (N): -3.911 ----- ----- 0.485 1.472 0.456 RESID 93 (T): -6.050 0.158 ----- 1.073 -0.134 0.274 RESID 94 (I): 2.927 -0.008 ----- 2.538 -0.697 -0.470 RESID 95 (L): 2.953 -0.619 ----- 0.181 -0.433 0.504 RESID 96 (T): -5.593 0.207 ----- 0.457 1.525 -0.261 RESID 97 (V): 4.009 ----- ----- 0.897 -2.393 0.976 RESID 98 (N): 2.744 0.007 ----- 0.673 1.837 0.400 RESID 99 (K): 0.190 0.179 ----- -0.605 0.921 0.353 RESID 100 (T): -0.608 -0.141 ----- -1.312 0.769 0.248 RESID 101 (D): 2.846 -0.163 ----- 0.906 -0.572 0.467 DATA CS_STAT_INFO N RMS: 4.095 ppm Count: 95 Average Difference: 0.338 +/- 4.103 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 94 Average Difference: -0.020 +/- 0.392 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: 1.166 ppm Count: 98 Average Difference: -0.164 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 91 Average Difference: -0.285 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 95 Average Difference: -0.275 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 119.167 0.371 RESID 2 (N): HA 4.660 4.660 4.800 -0.140 RESID 2 (N): CA 53.375 53.375 53.224 0.152 RESID 2 (N): CB 38.819 38.819 39.211 -0.392 RESID 2 (N): H 8.473 8.473 8.266 0.207 RESID 3 (I): N 120.822 120.822 119.497 1.325 RESID 3 (I): HA 4.134 4.134 4.129 0.005 RESID 3 (I): CA 61.242 61.242 62.643 -1.401 RESID 3 (I): CB 38.795 38.795 38.412 0.383 RESID 3 (I): H 8.075 8.075 8.481 -0.406 RESID 4 (D): N 124.424 124.424 122.983 1.441 RESID 4 (D): HA 4.621 4.621 4.909 -0.288 RESID 4 (D): CA 54.259 54.259 54.195 0.064 RESID 4 (D): CB 41.158 41.158 40.279 0.879 RESID 4 (D): H 8.438 8.438 8.366 0.072 RESID 5 (I): N 121.072 121.072 118.752 2.320 RESID 5 (I): HA 4.223 4.223 4.490 -0.267 RESID 5 (I): CA 61.492 61.492 60.945 0.547 RESID 5 (I): CB 38.607 38.607 40.685 -2.078 RESID 5 (I): H 8.142 8.142 7.964 0.178 RESID 6 (T): N 118.243 118.243 117.503 0.740 RESID 6 (T): HA 4.278 4.278 4.108 0.170 RESID 6 (T): CA 62.425 62.425 62.761 -0.336 RESID 6 (T): CB 69.891 69.891 69.075 0.816 RESID 6 (T): H 8.367 8.367 8.466 -0.099 RESID 7 (V): N 122.730 122.730 119.148 3.582 RESID 7 (V): HA 4.105 4.105 4.557 -0.452 RESID 7 (V): CA 62.314 62.314 61.910 0.404 RESID 7 (V): CB 32.653 32.653 33.153 -0.499 RESID 7 (V): H 8.095 8.095 7.908 0.187 RESID 8 (S): N 119.723 119.723 120.873 -1.150 RESID 8 (S): HA 4.390 4.390 4.513 -0.123 RESID 8 (S): CA 58.148 58.148 58.707 -0.559 RESID 8 (S): CB 63.988 63.988 63.663 0.325 RESID 8 (S): H 8.352 8.352 9.070 -0.718 RESID 9 (A): N 126.516 126.516 123.000 3.516 RESID 9 (A): HA 4.264 4.264 4.477 -0.213 RESID 9 (A): CA 52.201 52.201 52.666 -0.466 RESID 9 (A): CB 19.233 19.233 19.491 -0.258 RESID 9 (A): H 8.365 8.365 7.784 0.581 RESID 10 (A): N 123.691 123.691 126.336 -2.645 RESID 10 (A): HA 4.212 4.212 4.938 -0.726 RESID 10 (A): CA 52.361 52.361 52.389 -0.028 RESID 10 (A): CB 19.534 19.534 20.748 -1.214 RESID 10 (A): H 8.342 8.342 8.448 -0.106 RESID 11 (T): N 112.866 112.866 115.158 -2.292 RESID 11 (T): HA 4.609 4.609 4.663 -0.054 RESID 11 (T): CA 60.251 60.251 61.846 -1.595 RESID 11 (T): CB 71.167 71.167 69.345 1.822 RESID 11 (T): H 8.547 8.547 8.554 -0.007 RESID 12 (L): N 125.987 125.987 124.964 1.023 RESID 12 (L): HA 3.428 3.428 4.732 -1.304 RESID 12 (L): CA 56.216 56.216 54.235 1.981 RESID 12 (L): CB 41.294 41.294 42.331 -1.037 RESID 12 (L): H 8.832 8.832 8.597 0.235 RESID 13 (S): N 123.347 123.347 119.895 3.452 RESID 13 (S): HA 4.556 4.556 4.609 -0.053 RESID 13 (S): CA 59.802 59.802 58.786 1.016 RESID 13 (S): CB 64.524 64.524 64.516 0.008 RESID 13 (S): H 9.143 9.143 8.334 0.809 RESID 14 (S): N 112.067 112.067 116.402 -4.335 RESID 14 (S): HA 4.485 4.485 4.707 -0.222 RESID 14 (S): CA 57.767 57.767 57.993 -0.226 RESID 14 (S): CB 64.988 64.988 65.999 -1.011 RESID 14 (S): H 7.901 7.901 7.400 0.501 RESID 15 (I): N 120.108 120.108 120.585 -0.477 RESID 15 (I): HA 4.651 4.651 4.393 0.258 RESID 15 (I): CA 60.360 60.360 59.268 1.092 RESID 15 (I): CB 42.627 42.627 41.540 1.087 RESID 15 (I): H 8.611 8.611 8.356 0.255 RESID 16 (S): N 120.978 120.978 118.328 2.650 RESID 16 (S): HA 4.880 4.880 4.754 0.126 RESID 16 (S): CA 56.389 56.389 57.223 -0.834 RESID 16 (S): CB 65.628 65.628 66.328 -0.700 RESID 16 (S): H 8.776 8.776 8.666 0.110 RESID 17 (I): N 125.961 125.961 123.430 2.531 RESID 17 (I): HA 5.439 5.439 4.385 1.054 RESID 17 (I): CA 59.300 59.300 59.770 -0.470 RESID 17 (I): CB 39.536 39.536 40.704 -1.168 RESID 17 (I): H 8.838 8.838 8.519 0.319 RESID 18 (S): N 122.774 122.774 123.164 -0.390 RESID 18 (S): CA 55.479 55.479 56.506 -1.027 RESID 18 (S): CB 65.090 65.090 63.353 1.736 RESID 18 (S): H 9.101 9.101 8.607 0.494 RESID 19 (P): HA 4.695 4.695 4.323 0.372 RESID 19 (P): CA 61.685 61.685 62.618 -0.933 RESID 19 (P): CB 34.998 34.998 32.216 2.782 RESID 20 (I): N 117.784 117.784 120.319 -2.535 RESID 20 (I): CA 61.535 61.535 60.335 1.200 RESID 20 (I): CB 39.132 39.132 41.190 -2.058 RESID 20 (I): H 8.214 8.214 7.957 0.257 RESID 21 (N): HA 4.763 4.763 5.155 -0.392 RESID 21 (N): CA 53.566 53.566 52.538 1.028 RESID 21 (N): CB 37.531 37.531 38.384 -0.853 RESID 22 (T): N 114.787 114.787 118.344 -3.557 RESID 22 (T): HA 4.572 4.572 4.654 -0.082 RESID 22 (T): CA 61.231 61.231 60.856 0.374 RESID 22 (T): CB 69.883 69.883 71.530 -1.647 RESID 22 (T): H 8.846 8.846 8.125 0.721 RESID 23 (N): N 119.957 119.957 120.021 -0.064 RESID 23 (N): HA 5.789 5.789 5.049 0.740 RESID 23 (N): CA 52.365 52.365 52.727 -0.362 RESID 23 (N): CB 41.327 41.327 40.508 0.819 RESID 23 (N): H 8.282 8.282 8.585 -0.303 RESID 24 (I): N 118.302 118.302 122.720 -4.418 RESID 24 (I): HA 4.703 4.703 4.413 0.290 RESID 24 (I): CA 59.608 59.608 59.481 0.127 RESID 24 (I): CB 42.498 42.498 42.615 -0.117 RESID 24 (I): H 8.959 8.959 8.448 0.511 RESID 25 (N): N 122.659 122.659 122.464 0.195 RESID 25 (N): HA 5.523 5.523 4.934 0.589 RESID 25 (N): CA 51.274 51.274 52.036 -0.762 RESID 25 (N): CB 39.186 39.186 40.549 -1.363 RESID 25 (N): H 8.376 8.376 8.577 -0.201 RESID 26 (T): N 108.598 108.598 112.037 -3.439 RESID 26 (T): H 8.169 8.169 8.744 -0.575 RESID 27 (T): HA 4.227 4.227 3.995 0.232 RESID 27 (T): CA 64.696 64.696 63.369 1.327 RESID 27 (T): CB 69.914 69.914 68.540 1.374 RESID 28 (V): N 124.010 124.010 122.374 1.636 RESID 28 (V): CA 62.525 62.525 60.139 2.386 RESID 28 (V): H 7.933 7.933 7.933 0.000 RESID 29 (S): CA 58.052 58.052 57.533 0.519 RESID 29 (S): CB 65.012 65.012 64.239 0.773 RESID 30 (K): N 124.031 124.031 124.084 -0.053 RESID 30 (K): HA 4.499 4.499 4.273 0.226 RESID 30 (K): CA 54.855 54.855 54.543 0.312 RESID 30 (K): CB 37.337 37.337 33.280 4.057 RESID 30 (K): H 9.362 9.362 8.162 1.200 RESID 31 (Q): N 128.579 128.579 124.465 4.114 RESID 31 (Q): HA 3.689 3.689 4.081 -0.392 RESID 31 (Q): CA 56.068 56.068 56.151 -0.083 RESID 31 (Q): CB 29.300 29.300 29.453 -0.153 RESID 31 (Q): H 8.720 8.720 8.523 0.197 RESID 32 (F): N 128.404 128.404 121.362 7.042 RESID 32 (F): HA 4.988 4.988 4.801 0.187 RESID 32 (F): CA 56.319 56.319 56.049 0.270 RESID 32 (F): CB 40.843 40.843 42.318 -1.475 RESID 32 (F): H 7.734 7.734 7.871 -0.137 RESID 33 (F): N 114.574 114.574 120.197 -5.623 RESID 33 (F): HA 5.519 5.519 4.939 0.580 RESID 33 (F): CA 56.219 56.219 56.960 -0.741 RESID 33 (F): CB 42.799 42.799 43.351 -0.552 RESID 33 (F): H 9.350 9.350 8.369 0.981 RESID 34 (A): N 123.237 123.237 127.560 -4.323 RESID 34 (A): HA 5.189 5.189 4.714 0.475 RESID 34 (A): CA 49.865 49.865 51.364 -1.498 RESID 34 (A): CB 21.831 21.831 22.006 -0.175 RESID 34 (A): H 8.928 8.928 8.757 0.171 RESID 35 (V): N 122.872 122.872 118.798 4.074 RESID 35 (V): HA 4.657 4.657 4.650 0.007 RESID 35 (V): CA 61.179 61.179 59.143 2.036 RESID 35 (V): CB 34.218 34.218 34.525 -0.307 RESID 35 (V): H 8.943 8.943 8.576 0.367 RESID 36 (G): N 118.442 118.442 111.255 7.187 RESID 36 (G): CA 45.108 45.108 43.974 1.135 RESID 36 (G): H 9.840 9.840 8.956 0.884 RESID 37 (T): N 119.684 119.684 118.261 1.423 RESID 37 (T): HA 5.021 5.021 5.131 -0.110 RESID 37 (T): CA 62.439 62.439 59.954 2.485 RESID 37 (T): CB 69.781 69.781 70.544 -0.763 RESID 37 (T): H 8.624 8.624 7.983 0.641 RESID 38 (Y): N 126.765 126.765 124.399 2.366 RESID 38 (Y): HA 4.995 4.995 4.826 0.169 RESID 38 (Y): CA 58.011 58.011 57.853 0.158 RESID 38 (Y): CB 40.909 40.909 39.567 1.342 RESID 38 (Y): H 9.401 9.401 8.299 1.102 RESID 39 (S): N 118.044 118.044 118.263 -0.219 RESID 39 (S): HA 4.083 4.083 4.258 -0.175 RESID 39 (S): CA 61.367 61.367 60.664 0.703 RESID 39 (S): CB 62.722 62.722 63.039 -0.317 RESID 39 (S): H 9.725 9.725 8.969 0.756 RESID 40 (D): N 119.583 119.583 120.704 -1.121 RESID 40 (D): HA 4.713 4.713 4.606 0.107 RESID 40 (D): CA 52.738 52.738 54.898 -2.160 RESID 40 (D): CB 40.537 40.537 41.423 -0.887 RESID 40 (D): H 7.716 7.716 8.343 -0.627 RESID 41 (G): N 108.650 108.650 109.225 -0.575 RESID 41 (G): CA 45.276 45.276 45.008 0.268 RESID 41 (G): H 8.417 8.417 7.844 0.573 RESID 42 (T): N 113.772 113.772 113.936 -0.164 RESID 42 (T): CA 62.967 62.967 60.460 2.507 RESID 42 (T): CB 71.053 71.053 71.591 -0.538 RESID 42 (T): H 7.892 7.892 7.769 0.122 RESID 43 (K): N 118.360 118.360 121.945 -3.585 RESID 43 (K): CA 54.610 54.610 55.814 -1.204 RESID 43 (K): CB 36.729 36.729 34.898 1.831 RESID 43 (K): H 8.356 8.356 8.389 -0.033 RESID 44 (A): N 121.532 121.532 129.896 -8.364 RESID 44 (A): HA 4.639 4.639 4.773 -0.134 RESID 44 (A): CA 51.411 51.411 51.867 -0.456 RESID 44 (A): CB 23.598 23.598 22.611 0.987 RESID 44 (A): H 8.890 8.890 9.018 -0.128 RESID 45 (D): N 121.587 121.587 123.228 -1.641 RESID 45 (D): HA 4.805 4.805 4.776 0.029 RESID 45 (D): CA 55.272 55.272 53.251 2.021 RESID 45 (D): CB 40.881 40.881 40.145 0.736 RESID 45 (D): H 8.961 8.961 8.549 0.412 RESID 46 (L): N 128.252 128.252 124.280 3.972 RESID 46 (L): HA 4.838 4.838 4.957 -0.119 RESID 46 (L): CA 53.603 53.603 54.085 -0.482 RESID 46 (L): CB 43.920 43.920 44.491 -0.571 RESID 46 (L): H 9.214 9.214 8.002 1.212 RESID 47 (T): N 122.416 122.416 115.013 7.403 RESID 47 (T): HA 4.498 4.498 4.726 -0.228 RESID 47 (T): CB 69.413 69.413 69.951 -0.538 RESID 47 (T): H 8.986 8.986 9.008 -0.022 RESID 48 (S): N 109.841 109.841 118.320 -8.479 RESID 48 (S): HA 4.477 4.477 4.799 -0.322 RESID 48 (S): CA 60.134 60.134 60.656 -0.522 RESID 48 (S): CB 63.846 63.846 63.148 0.698 RESID 48 (S): H 8.735 8.735 7.919 0.816 RESID 49 (S): N 116.988 116.988 115.011 1.977 RESID 49 (S): HA 4.694 4.694 4.400 0.294 RESID 49 (S): CA 59.965 59.965 59.629 0.336 RESID 49 (S): CB 64.972 64.972 63.528 1.444 RESID 49 (S): H 8.066 8.066 8.249 -0.183 RESID 50 (V): N 113.701 113.701 121.895 -8.194 RESID 50 (V): HA 4.299 4.299 3.415 0.884 RESID 50 (V): CA 61.079 61.079 62.709 -1.630 RESID 50 (V): CB 32.172 32.172 32.377 -0.205 RESID 50 (V): H 7.481 7.481 7.823 -0.342 RESID 51 (T): N 116.116 116.116 121.949 -5.833 RESID 51 (T): HA 4.510 4.510 4.611 -0.101 RESID 51 (T): CA 62.575 62.575 62.360 0.215 RESID 51 (T): CB 70.008 70.008 69.888 0.120 RESID 51 (T): H 8.998 8.998 8.096 0.902 RESID 52 (W): N 133.471 133.471 127.079 6.392 RESID 52 (W): HA 5.366 5.366 5.266 0.100 RESID 52 (W): CA 56.750 56.750 56.454 0.296 RESID 52 (W): CB 31.469 31.469 31.203 0.266 RESID 52 (W): H 9.640 9.640 8.705 0.935 RESID 53 (S): N 116.986 116.986 119.529 -2.543 RESID 53 (S): HA 4.593 4.593 4.987 -0.394 RESID 53 (S): CA 58.025 58.025 57.669 0.356 RESID 53 (S): CB 65.888 65.888 65.781 0.107 RESID 53 (S): H 9.980 9.980 8.914 1.066 RESID 54 (S): N 112.794 112.794 119.148 -6.354 RESID 54 (S): HA 5.508 5.508 5.167 0.341 RESID 54 (S): CA 53.568 53.568 56.556 -2.988 RESID 54 (S): CB 66.245 66.245 65.654 0.591 RESID 54 (S): H 8.566 8.566 8.570 -0.004 RESID 55 (S): N 122.420 122.420 118.900 3.520 RESID 55 (S): HA 4.235 4.235 4.144 0.091 RESID 55 (S): CA 60.526 60.526 60.964 -0.438 RESID 55 (S): CB 62.670 62.670 63.523 -0.853 RESID 55 (S): H 9.679 9.679 8.833 0.846 RESID 56 (N): N 118.092 118.092 119.310 -1.218 RESID 56 (N): HA 4.724 4.724 4.652 0.072 RESID 56 (N): CA 53.583 53.583 53.033 0.550 RESID 56 (N): CB 37.883 37.883 38.036 -0.153 RESID 56 (N): H 7.992 7.992 8.406 -0.414 RESID 57 (Q): N 126.746 126.746 121.826 4.920 RESID 57 (Q): HA 4.517 4.517 4.138 0.379 RESID 57 (Q): CA 57.680 57.680 57.795 -0.116 RESID 57 (Q): CB 28.794 28.794 28.404 0.390 RESID 57 (Q): H 9.367 9.367 8.859 0.508 RESID 58 (S): N 113.148 113.148 113.520 -0.372 RESID 58 (S): HA 4.302 4.302 4.380 -0.078 RESID 58 (S): CA 60.091 60.091 60.114 -0.023 RESID 58 (S): CB 63.026 63.026 63.353 -0.327 RESID 58 (S): H 8.203 8.203 7.931 0.272 RESID 59 (Q): N 116.425 116.425 118.793 -2.368 RESID 59 (Q): HA 4.542 4.542 4.482 0.060 RESID 59 (Q): CA 56.180 56.180 56.258 -0.078 RESID 59 (Q): CB 29.623 29.623 29.122 0.501 RESID 59 (Q): H 7.278 7.278 7.812 -0.534 RESID 60 (A): N 119.214 119.214 123.425 -4.211 RESID 60 (A): HA 4.904 4.904 4.296 0.608 RESID 60 (A): CA 52.361 52.361 52.262 0.099 RESID 60 (A): CB 22.074 22.074 17.619 4.455 RESID 60 (A): H 8.139 8.139 7.560 0.579 RESID 61 (K): N 120.692 120.692 122.921 -2.229 RESID 61 (K): HA 4.875 4.875 4.618 0.257 RESID 61 (K): CA 53.804 53.804 55.441 -1.637 RESID 61 (K): CB 36.105 36.105 35.802 0.303 RESID 61 (K): H 8.392 8.392 8.310 0.082 RESID 62 (V): N 118.353 118.353 118.475 -0.122 RESID 62 (V): HA 4.934 4.934 4.665 0.269 RESID 62 (V): CA 58.065 58.065 59.425 -1.361 RESID 62 (V): CB 34.564 34.564 34.544 0.020 RESID 62 (V): H 8.724 8.724 8.129 0.595 RESID 63 (S): N 119.944 119.944 117.424 2.520 RESID 63 (S): HA 4.346 4.346 4.459 -0.113 RESID 63 (S): CA 57.530 57.530 57.330 0.200 RESID 63 (S): CB 63.859 63.859 62.794 1.065 RESID 63 (S): H 7.860 7.860 8.324 -0.464 RESID 64 (N): N 124.532 124.532 118.326 6.206 RESID 64 (N): HA 5.246 5.246 4.621 0.625 RESID 64 (N): CA 53.380 53.380 53.222 0.158 RESID 64 (N): CB 41.513 41.513 38.313 3.200 RESID 64 (N): H 9.151 9.151 7.555 1.596 RESID 65 (A): N 126.870 126.870 126.806 0.064 RESID 65 (A): HA 4.309 4.309 4.296 0.013 RESID 65 (A): CA 52.330 52.330 53.043 -0.713 RESID 65 (A): CB 18.544 18.544 18.950 -0.406 RESID 65 (A): H 8.115 8.115 8.533 -0.418 RESID 66 (S): N 116.292 116.292 115.020 1.272 RESID 66 (S): CA 62.570 62.570 61.419 1.151 RESID 66 (S): CB 63.073 63.073 63.398 -0.325 RESID 66 (S): H 8.743 8.743 8.558 0.185 RESID 67 (E): N 117.021 117.021 114.585 2.436 RESID 67 (E): HA 4.216 4.216 4.407 -0.191 RESID 67 (E): CA 58.873 58.873 57.729 1.144 RESID 67 (E): CB 29.559 29.559 30.612 -1.053 RESID 67 (E): H 9.186 9.186 8.727 0.459 RESID 68 (T): N 107.110 107.110 111.008 -3.898 RESID 68 (T): HA 4.796 4.796 4.842 -0.046 RESID 68 (T): CA 59.162 59.162 61.761 -2.599 RESID 68 (T): CB 69.331 69.331 69.017 0.314 RESID 68 (T): H 7.369 7.369 8.122 -0.753 RESID 69 (K): N 122.826 122.826 122.072 0.754 RESID 69 (K): HA 3.669 3.669 3.934 -0.265 RESID 69 (K): CA 58.248 58.248 58.859 -0.611 RESID 69 (K): CB 33.057 33.057 32.162 0.895 RESID 69 (K): H 6.924 6.924 8.072 -1.148 RESID 70 (G): N 111.617 111.617 104.440 7.177 RESID 70 (G): CA 44.445 44.445 45.214 -0.769 RESID 70 (G): H 7.947 7.947 8.317 -0.370 RESID 71 (L): N 120.786 120.786 116.189 4.597 RESID 71 (L): HA 4.052 4.052 4.175 -0.123 RESID 71 (L): CA 55.592 55.592 55.072 0.520 RESID 71 (L): CB 43.108 43.108 41.502 1.606 RESID 71 (L): H 7.782 7.782 7.369 0.413 RESID 72 (V): N 107.012 107.012 124.397 -17.385 RESID 72 (V): HA 4.631 4.631 4.790 -0.159 RESID 72 (V): CA 61.518 61.518 59.708 1.810 RESID 72 (V): CB 32.751 32.751 34.575 -1.824 RESID 72 (V): H 8.972 8.972 8.035 0.937 RESID 73 (T): N 121.860 121.860 125.645 -3.785 RESID 73 (T): HA 4.764 4.764 4.561 0.203 RESID 73 (T): CA 61.299 61.299 61.391 -0.091 RESID 73 (T): CB 71.624 71.624 70.883 0.741 RESID 73 (T): H 8.939 8.939 7.976 0.963 RESID 74 (G): N 114.171 114.171 109.885 4.286 RESID 74 (G): CA 46.346 46.346 43.969 2.377 RESID 74 (G): H 9.194 9.194 8.400 0.794 RESID 75 (I): N 126.338 126.338 119.504 6.834 RESID 75 (I): HA 4.117 4.117 4.154 -0.037 RESID 75 (I): CA 61.735 61.735 60.537 1.198 RESID 75 (I): CB 38.859 38.859 38.491 0.368 RESID 75 (I): H 8.910 8.910 8.489 0.421 RESID 76 (A): N 122.268 122.268 118.803 3.465 RESID 76 (A): HA 4.391 4.391 4.742 -0.351 RESID 76 (A): CA 51.898 51.898 50.184 1.714 RESID 76 (A): CB 21.985 21.985 21.525 0.460 RESID 76 (A): H 8.410 8.410 8.011 0.399 RESID 77 (S): N 110.536 110.536 115.363 -4.827 RESID 77 (S): HA 3.998 3.998 4.430 -0.432 RESID 77 (S): CA 58.637 58.637 58.247 0.390 RESID 77 (S): CB 64.148 64.148 64.059 0.089 RESID 77 (S): H 8.086 8.086 8.501 -0.415 RESID 78 (G): N 108.428 108.428 108.855 -0.427 RESID 78 (G): CA 44.544 44.544 44.577 -0.033 RESID 78 (G): H 8.051 8.051 8.126 -0.075 RESID 79 (N): N 116.152 116.152 120.282 -4.130 RESID 79 (N): CA 51.395 51.395 50.534 0.861 RESID 79 (N): CB 39.858 39.858 39.353 0.505 RESID 79 (N): H 8.222 8.222 8.536 -0.314 RESID 80 (P): HA 4.433 4.433 4.507 -0.074 RESID 80 (P): CA 63.499 63.499 62.694 0.805 RESID 80 (P): CB 32.002 32.002 30.776 1.226 RESID 81 (T): N 115.077 115.077 120.327 -5.250 RESID 81 (T): HA 4.838 4.838 4.418 0.420 RESID 81 (T): CA 61.792 61.792 62.611 -0.820 RESID 81 (T): CB 70.635 70.635 69.650 0.985 RESID 81 (T): H 8.754 8.754 7.944 0.810 RESID 82 (I): N 126.538 126.538 126.906 -0.368 RESID 82 (I): CA 57.728 57.728 59.394 -1.666 RESID 82 (I): CB 36.731 36.731 37.297 -0.566 RESID 82 (I): H 8.986 8.986 8.686 0.300 RESID 83 (I): N 126.649 126.649 128.277 -1.628 RESID 83 (I): HA 4.642 4.642 4.733 -0.091 RESID 83 (I): CA 60.636 60.636 58.322 2.314 RESID 83 (I): CB 40.952 40.952 39.270 1.682 RESID 83 (I): H 8.973 8.973 8.690 0.283 RESID 84 (A): N 126.429 126.429 130.338 -3.909 RESID 84 (A): HA 4.495 4.495 5.243 -0.748 RESID 84 (A): CA 49.741 49.741 49.683 0.058 RESID 84 (A): CB 21.444 21.444 21.053 0.391 RESID 84 (A): H 8.423 8.423 8.469 -0.046 RESID 85 (T): N 116.628 116.628 120.250 -3.622 RESID 85 (T): HA 4.819 4.819 4.577 0.242 RESID 85 (T): CA 61.556 61.556 61.334 0.222 RESID 85 (T): CB 71.694 71.694 70.344 1.350 RESID 85 (T): H 8.147 8.147 8.558 -0.411 RESID 86 (Y): N 127.831 127.831 127.767 0.064 RESID 86 (Y): HA 4.601 4.601 4.657 -0.056 RESID 86 (Y): CA 57.703 57.703 57.603 0.100 RESID 86 (Y): CB 40.488 40.488 40.669 -0.181 RESID 86 (Y): H 9.123 9.123 8.207 0.916 RESID 87 (G): N 118.193 118.193 115.756 2.437 RESID 87 (G): CA 47.004 47.004 46.630 0.374 RESID 87 (G): H 8.760 8.760 8.566 0.194 RESID 88 (S): N 121.951 121.951 119.336 2.615 RESID 88 (S): HA 4.339 4.339 4.651 -0.312 RESID 88 (S): CA 58.673 58.673 58.583 0.090 RESID 88 (S): CB 63.569 63.569 63.962 -0.394 RESID 88 (S): H 8.768 8.768 8.534 0.234 RESID 89 (V): N 124.193 124.193 121.129 3.064 RESID 89 (V): HA 4.235 4.235 4.322 -0.087 RESID 89 (V): CA 61.891 61.891 60.526 1.365 RESID 89 (V): CB 33.106 33.106 34.556 -1.450 RESID 89 (V): H 7.860 7.860 7.546 0.314 RESID 90 (S): N 118.986 118.986 119.071 -0.085 RESID 90 (S): HA 5.503 5.503 5.254 0.249 RESID 90 (S): CA 56.541 56.541 56.409 0.132 RESID 90 (S): CB 66.805 66.805 66.795 0.010 RESID 90 (S): H 8.523 8.523 8.303 0.220 RESID 91 (G): N 111.324 111.324 106.866 4.458 RESID 91 (G): CA 44.248 44.248 43.998 0.250 RESID 91 (G): H 8.961 8.961 8.480 0.481 RESID 92 (N): N 114.845 114.845 118.268 -3.423 RESID 92 (N): CA 52.858 52.858 52.257 0.601 RESID 92 (N): CB 43.278 43.278 42.268 1.010 RESID 92 (N): H 8.730 8.730 8.262 0.468 RESID 93 (T): N 114.421 114.421 119.185 -4.764 RESID 93 (T): HA 4.659 4.659 4.629 0.030 RESID 93 (T): CA 61.877 61.877 60.945 0.932 RESID 93 (T): CB 70.809 70.809 71.554 -0.745 RESID 93 (T): H 8.917 8.917 8.733 0.184 RESID 94 (I): N 125.766 125.766 121.631 4.135 RESID 94 (I): HA 4.539 4.539 4.577 -0.038 RESID 94 (I): CA 61.434 61.434 60.410 1.024 RESID 94 (I): CB 39.229 39.229 39.075 0.154 RESID 94 (I): H 8.012 8.012 8.190 -0.178 RESID 95 (L): N 129.200 129.200 128.462 0.738 RESID 95 (L): HA 4.679 4.679 5.290 -0.611 RESID 95 (L): CA 53.767 53.767 53.249 0.518 RESID 95 (L): CB 45.660 45.660 45.451 0.209 RESID 95 (L): H 8.780 8.780 8.368 0.412 RESID 96 (T): N 117.640 117.640 123.843 -6.203 RESID 96 (T): HA 4.729 4.729 4.570 0.159 RESID 96 (T): CA 62.806 62.806 61.998 0.808 RESID 96 (T): CB 70.447 70.447 68.769 1.677 RESID 96 (T): H 7.889 7.889 8.199 -0.310 RESID 97 (V): N 127.422 127.422 122.751 4.671 RESID 97 (V): CA 60.599 60.599 60.172 0.427 RESID 97 (V): CB 31.387 31.387 34.368 -2.982 RESID 97 (V): H 9.125 9.125 8.050 1.075 RESID 98 (N): N 126.554 126.554 124.074 2.480 RESID 98 (N): HA 4.820 4.820 4.818 0.002 RESID 98 (N): CA 52.751 52.751 52.582 0.169 RESID 98 (N): CB 40.805 40.805 39.359 1.446 RESID 98 (N): H 8.990 8.990 8.659 0.331 RESID 99 (K): N 122.429 122.429 122.195 0.234 RESID 99 (K): HA 4.411 4.411 4.188 0.223 RESID 99 (K): CA 56.554 56.554 56.697 -0.143 RESID 99 (K): CB 33.122 33.122 31.883 1.240 RESID 99 (K): H 8.543 8.543 8.253 0.290 RESID 100 (T): N 119.080 119.080 118.778 0.302 RESID 100 (T): HA 4.308 4.308 4.124 0.184 RESID 100 (T): CA 62.162 62.162 63.825 -1.663 RESID 100 (T): CB 69.881 69.881 69.110 0.771 RESID 100 (T): H 8.407 8.407 8.225 0.182 RESID 101 (D): N 123.942 123.942 120.083 3.859 RESID 101 (D): HA 4.655 4.655 4.787 -0.132 RESID 101 (D): CA 54.559 54.559 54.832 -0.273 RESID 101 (D): CB 41.111 41.111 41.684 -0.573 RESID 101 (D): H 8.561 8.561 8.053 0.508 N HA C CA CB H RESID 3 (I): 1.325 0.005 ----- -1.401 0.383 -0.406 RESID 4 (D): 1.441 -0.288 ----- 0.064 0.879 0.072 RESID 5 (I): 2.320 -0.267 ----- 0.547 -2.078 0.178 RESID 6 (T): 0.740 0.170 ----- -0.336 0.816 -0.099 RESID 7 (V): 3.582 -0.452 ----- 0.404 -0.499 0.187 RESID 8 (S): -1.150 -0.123 ----- -0.559 0.325 -0.718 RESID 9 (A): 3.516 -0.213 ----- -0.466 -0.258 0.581 RESID 10 (A): -2.645 -0.726 ----- -0.028 -1.214 -0.106 RESID 11 (T): -2.292 -0.054 ----- -1.595 1.822 -0.007 RESID 12 (L): 1.023 -1.304 ----- 1.981 -1.037 0.235 RESID 13 (S): 3.452 -0.053 ----- 1.016 0.008 0.809 RESID 14 (S): -4.335 -0.222 ----- -0.226 -1.011 0.501 RESID 15 (I): -0.477 0.258 ----- 1.092 1.087 0.255 RESID 16 (S): 2.650 0.126 ----- -0.834 -0.700 0.110 RESID 17 (I): 2.531 1.054 ----- -0.470 -1.168 0.319 RESID 18 (S): -0.390 ----- ----- -1.027 1.736 0.494 RESID 19 (P): ----- 0.372 ----- -0.933 2.782 ----- RESID 20 (I): -2.535 ----- ----- 1.200 -2.058 0.257 RESID 21 (N): ----- -0.392 ----- 1.028 -0.853 ----- RESID 22 (T): -3.557 -0.082 ----- 0.374 -1.647 0.721 RESID 23 (N): -0.064 0.740 ----- -0.362 0.819 -0.303 RESID 24 (I): -4.418 0.290 ----- 0.127 -0.117 0.511 RESID 25 (N): 0.195 0.589 ----- -0.762 -1.363 -0.201 RESID 26 (T): -3.439 ----- ----- ----- ----- -0.575 RESID 27 (T): ----- 0.232 ----- 1.327 1.374 ----- RESID 28 (V): 1.636 ----- ----- 2.386 ----- 0.000 RESID 29 (S): ----- ----- ----- 0.519 0.773 ----- RESID 30 (K): -0.053 0.226 ----- 0.312 4.057 1.200 RESID 31 (Q): 4.114 -0.392 ----- -0.083 -0.153 0.197 RESID 32 (F): 7.042 0.187 ----- 0.270 -1.475 -0.137 RESID 33 (F): -5.623 0.580 ----- -0.741 -0.552 0.981 RESID 34 (A): -4.323 0.475 ----- -1.498 -0.175 0.171 RESID 35 (V): 4.074 0.007 ----- 2.036 -0.307 0.367 RESID 36 (G): 7.187 ----- ----- 1.135 ----- 0.884 RESID 37 (T): 1.423 -0.110 ----- 2.485 -0.763 0.641 RESID 38 (Y): 2.366 0.169 ----- 0.158 1.342 1.102 RESID 39 (S): -0.219 -0.175 ----- 0.703 -0.317 0.756 RESID 40 (D): -1.121 0.107 ----- -2.160 -0.887 -0.627 RESID 41 (G): -0.575 ----- ----- 0.268 ----- 0.573 RESID 42 (T): -0.164 ----- ----- 2.507 -0.538 0.122 RESID 43 (K): -3.585 ----- ----- -1.204 1.831 -0.033 RESID 44 (A): -8.364 -0.134 ----- -0.456 0.987 -0.128 RESID 45 (D): -1.641 0.029 ----- 2.021 0.736 0.412 RESID 46 (L): 3.972 -0.119 ----- -0.482 -0.571 1.212 RESID 47 (T): 7.403 -0.228 ----- ----- -0.538 -0.022 RESID 48 (S): -8.479 -0.322 ----- -0.522 0.698 0.816 RESID 49 (S): 1.977 0.294 ----- 0.336 1.444 -0.183 RESID 50 (V): -8.194 0.884 ----- -1.630 -0.205 -0.342 RESID 51 (T): -5.833 -0.101 ----- 0.215 0.120 0.902 RESID 52 (W): 6.392 0.100 ----- 0.296 0.266 0.935 RESID 53 (S): -2.543 -0.394 ----- 0.356 0.107 1.066 RESID 54 (S): -6.354 0.341 ----- -2.988 0.591 -0.004 RESID 55 (S): 3.520 0.091 ----- -0.438 -0.853 0.846 RESID 56 (N): -1.218 0.072 ----- 0.550 -0.153 -0.414 RESID 57 (Q): 4.920 0.379 ----- -0.116 0.390 0.508 RESID 58 (S): -0.372 -0.078 ----- -0.023 -0.327 0.272 RESID 59 (Q): -2.368 0.060 ----- -0.078 0.501 -0.534 RESID 60 (A): -4.211 0.608 ----- 0.099 4.455 0.579 RESID 61 (K): -2.229 0.257 ----- -1.637 0.303 0.082 RESID 62 (V): -0.122 0.269 ----- -1.361 0.020 0.595 RESID 63 (S): 2.520 -0.113 ----- 0.200 1.065 -0.464 RESID 64 (N): 6.206 0.625 ----- 0.158 3.200 1.596 RESID 65 (A): 0.064 0.013 ----- -0.713 -0.406 -0.418 RESID 66 (S): 1.272 ----- ----- 1.151 -0.325 0.185 RESID 67 (E): 2.436 -0.191 ----- 1.144 -1.053 0.459 RESID 68 (T): -3.898 -0.046 ----- -2.599 0.314 -0.753 RESID 69 (K): 0.754 -0.265 ----- -0.611 0.895 -1.148 RESID 70 (G): 7.177 ----- ----- -0.769 ----- -0.370 RESID 71 (L): 4.597 -0.123 ----- 0.520 1.606 0.413 RESID 72 (V): -17.385 -0.159 ----- 1.810 -1.824 0.937 RESID 73 (T): -3.785 0.203 ----- -0.091 0.741 0.963 RESID 74 (G): 4.286 ----- ----- 2.377 ----- 0.794 RESID 75 (I): 6.834 -0.037 ----- 1.198 0.368 0.421 RESID 76 (A): 3.465 -0.351 ----- 1.714 0.460 0.399 RESID 77 (S): -4.827 -0.432 ----- 0.390 0.089 -0.415 RESID 78 (G): -0.427 ----- ----- -0.033 ----- -0.075 RESID 79 (N): -4.130 ----- ----- 0.861 0.505 -0.314 RESID 80 (P): ----- -0.074 ----- 0.805 1.226 ----- RESID 81 (T): -5.250 0.420 ----- -0.820 0.985 0.810 RESID 82 (I): -0.368 ----- ----- -1.666 -0.566 0.300 RESID 83 (I): -1.628 -0.091 ----- 2.314 1.682 0.283 RESID 84 (A): -3.909 -0.748 ----- 0.058 0.391 -0.046 RESID 85 (T): -3.622 0.242 ----- 0.222 1.350 -0.411 RESID 86 (Y): 0.064 -0.056 ----- 0.100 -0.181 0.916 RESID 87 (G): 2.437 ----- ----- 0.374 ----- 0.194 RESID 88 (S): 2.615 -0.312 ----- 0.090 -0.394 0.234 RESID 89 (V): 3.064 -0.087 ----- 1.365 -1.450 0.314 RESID 90 (S): -0.085 0.249 ----- 0.132 0.010 0.220 RESID 91 (G): 4.458 ----- ----- 0.250 ----- 0.481 RESID 92 (N): -3.423 ----- ----- 0.601 1.010 0.468 RESID 93 (T): -4.764 0.030 ----- 0.932 -0.745 0.184 RESID 94 (I): 4.135 -0.038 ----- 1.024 0.154 -0.178 RESID 95 (L): 0.738 -0.611 ----- 0.518 0.209 0.412 RESID 96 (T): -6.203 0.159 ----- 0.808 1.677 -0.310 RESID 97 (V): 4.671 ----- ----- 0.427 -2.982 1.075 RESID 98 (N): 2.480 0.002 ----- 0.169 1.446 0.331 RESID 99 (K): 0.234 0.223 ----- -0.143 1.240 0.290 RESID 100 (T): 0.302 0.184 ----- -1.663 0.771 0.182 RESID 101 (D): 3.859 -0.132 ----- -0.273 -0.573 0.508 DATA CS_STAT_INFO N RMS: 4.153 ppm Count: 95 Average Difference: 0.092 +/- 4.174 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 94 Average Difference: 0.006 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 98 Average Difference: -0.142 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 91 Average Difference: -0.212 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 95 Average Difference: -0.256 +/- 0.509 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 119.266 0.272 RESID 2 (N): HA 4.660 4.660 5.069 -0.409 RESID 2 (N): CA 53.375 53.375 52.393 0.982 RESID 2 (N): CB 38.819 38.819 40.190 -1.371 RESID 2 (N): H 8.473 8.473 8.393 0.080 RESID 3 (I): N 120.822 120.822 115.175 5.647 RESID 3 (I): HA 4.134 4.134 4.446 -0.312 RESID 3 (I): CA 61.242 61.242 61.250 -0.008 RESID 3 (I): CB 38.795 38.795 38.706 0.089 RESID 3 (I): H 8.075 8.075 8.354 -0.279 RESID 4 (D): N 124.424 124.424 124.039 0.385 RESID 4 (D): HA 4.621 4.621 4.818 -0.197 RESID 4 (D): CA 54.259 54.259 54.042 0.217 RESID 4 (D): CB 41.158 41.158 39.358 1.800 RESID 4 (D): H 8.438 8.438 8.653 -0.215 RESID 5 (I): N 121.072 121.072 120.928 0.144 RESID 5 (I): HA 4.223 4.223 4.353 -0.130 RESID 5 (I): CA 61.492 61.492 60.292 1.200 RESID 5 (I): CB 38.607 38.607 37.594 1.013 RESID 5 (I): H 8.142 8.142 7.553 0.589 RESID 6 (T): N 118.243 118.243 123.010 -4.767 RESID 6 (T): HA 4.278 4.278 4.207 0.071 RESID 6 (T): CA 62.425 62.425 62.699 -0.274 RESID 6 (T): CB 69.891 69.891 69.300 0.591 RESID 6 (T): H 8.367 8.367 8.599 -0.232 RESID 7 (V): N 122.730 122.730 119.799 2.931 RESID 7 (V): HA 4.105 4.105 3.792 0.313 RESID 7 (V): CA 62.314 62.314 62.218 0.096 RESID 7 (V): CB 32.653 32.653 31.236 1.417 RESID 7 (V): H 8.095 8.095 7.813 0.282 RESID 8 (S): N 119.723 119.723 119.131 0.592 RESID 8 (S): HA 4.390 4.390 4.482 -0.092 RESID 8 (S): CA 58.148 58.148 57.853 0.294 RESID 8 (S): CB 63.988 63.988 63.953 0.035 RESID 8 (S): H 8.352 8.352 8.046 0.306 RESID 9 (A): N 126.516 126.516 123.135 3.381 RESID 9 (A): HA 4.264 4.264 4.265 -0.001 RESID 9 (A): CA 52.201 52.201 53.415 -1.214 RESID 9 (A): CB 19.233 19.233 18.892 0.341 RESID 9 (A): H 8.365 8.365 8.395 -0.030 RESID 10 (A): N 123.691 123.691 125.849 -2.158 RESID 10 (A): HA 4.212 4.212 4.713 -0.501 RESID 10 (A): CA 52.361 52.361 51.407 0.954 RESID 10 (A): CB 19.534 19.534 20.658 -1.124 RESID 10 (A): H 8.342 8.342 8.097 0.245 RESID 11 (T): N 112.866 112.866 113.818 -0.952 RESID 11 (T): HA 4.609 4.609 4.616 -0.007 RESID 11 (T): CA 60.251 60.251 61.378 -1.127 RESID 11 (T): CB 71.167 71.167 68.222 2.945 RESID 11 (T): H 8.547 8.547 8.516 0.031 RESID 12 (L): N 125.987 125.987 124.777 1.210 RESID 12 (L): HA 3.428 3.428 4.742 -1.314 RESID 12 (L): CA 56.216 56.216 54.108 2.108 RESID 12 (L): CB 41.294 41.294 41.970 -0.676 RESID 12 (L): H 8.832 8.832 8.381 0.451 RESID 13 (S): N 123.347 123.347 120.220 3.127 RESID 13 (S): HA 4.556 4.556 4.616 -0.060 RESID 13 (S): CA 59.802 59.802 58.797 1.006 RESID 13 (S): CB 64.524 64.524 65.385 -0.861 RESID 13 (S): H 9.143 9.143 8.343 0.800 RESID 14 (S): N 112.067 112.067 115.133 -3.066 RESID 14 (S): HA 4.485 4.485 4.592 -0.107 RESID 14 (S): CA 57.767 57.767 57.716 0.051 RESID 14 (S): CB 64.988 64.988 64.813 0.175 RESID 14 (S): H 7.901 7.901 7.411 0.490 RESID 15 (I): N 120.108 120.108 120.491 -0.383 RESID 15 (I): HA 4.651 4.651 4.478 0.173 RESID 15 (I): CA 60.360 60.360 59.042 1.318 RESID 15 (I): CB 42.627 42.627 41.359 1.268 RESID 15 (I): H 8.611 8.611 8.312 0.299 RESID 16 (S): N 120.978 120.978 119.734 1.244 RESID 16 (S): HA 4.880 4.880 4.874 0.006 RESID 16 (S): CA 56.389 56.389 57.253 -0.864 RESID 16 (S): CB 65.628 65.628 64.923 0.705 RESID 16 (S): H 8.776 8.776 8.781 -0.005 RESID 17 (I): N 125.961 125.961 125.132 0.829 RESID 17 (I): HA 5.439 5.439 4.529 0.910 RESID 17 (I): CA 59.300 59.300 60.330 -1.030 RESID 17 (I): CB 39.536 39.536 41.251 -1.715 RESID 17 (I): H 8.838 8.838 8.520 0.318 RESID 18 (S): N 122.774 122.774 121.878 0.896 RESID 18 (S): CA 55.479 55.479 56.260 -0.781 RESID 18 (S): CB 65.090 65.090 64.335 0.755 RESID 18 (S): H 9.101 9.101 8.665 0.436 RESID 19 (P): HA 4.695 4.695 4.661 0.034 RESID 19 (P): CA 61.685 61.685 62.814 -1.129 RESID 19 (P): CB 34.998 34.998 32.462 2.536 RESID 20 (I): N 117.784 117.784 120.351 -2.567 RESID 20 (I): CA 61.535 61.535 60.369 1.166 RESID 20 (I): CB 39.132 39.132 41.574 -2.442 RESID 20 (I): H 8.214 8.214 8.270 -0.056 RESID 21 (N): HA 4.763 4.763 5.548 -0.785 RESID 21 (N): CA 53.566 53.566 52.070 1.496 RESID 21 (N): CB 37.531 37.531 39.355 -1.825 RESID 22 (T): N 114.787 114.787 117.626 -2.839 RESID 22 (T): HA 4.572 4.572 4.598 -0.026 RESID 22 (T): CA 61.231 61.231 60.822 0.409 RESID 22 (T): CB 69.883 69.883 71.633 -1.750 RESID 22 (T): H 8.846 8.846 8.235 0.611 RESID 23 (N): N 119.957 119.957 120.668 -0.711 RESID 23 (N): HA 5.789 5.789 5.272 0.517 RESID 23 (N): CA 52.365 52.365 52.683 -0.318 RESID 23 (N): CB 41.327 41.327 40.499 0.828 RESID 23 (N): H 8.282 8.282 8.578 -0.296 RESID 24 (I): N 118.302 118.302 122.072 -3.770 RESID 24 (I): HA 4.703 4.703 4.404 0.299 RESID 24 (I): CA 59.608 59.608 59.362 0.246 RESID 24 (I): CB 42.498 42.498 41.855 0.643 RESID 24 (I): H 8.959 8.959 8.864 0.095 RESID 25 (N): N 122.659 122.659 120.984 1.675 RESID 25 (N): HA 5.523 5.523 5.032 0.491 RESID 25 (N): CA 51.274 51.274 52.475 -1.201 RESID 25 (N): CB 39.186 39.186 40.551 -1.365 RESID 25 (N): H 8.376 8.376 8.617 -0.241 RESID 26 (T): N 108.598 108.598 112.756 -4.158 RESID 26 (T): H 8.169 8.169 8.815 -0.646 RESID 27 (T): HA 4.227 4.227 3.942 0.285 RESID 27 (T): CA 64.696 64.696 63.177 1.519 RESID 27 (T): CB 69.914 69.914 68.428 1.486 RESID 28 (V): N 124.010 124.010 122.918 1.092 RESID 28 (V): CA 62.525 62.525 60.648 1.877 RESID 28 (V): H 7.933 7.933 7.733 0.200 RESID 29 (S): CA 58.052 58.052 57.674 0.378 RESID 29 (S): CB 65.012 65.012 64.068 0.944 RESID 30 (K): N 124.031 124.031 123.134 0.897 RESID 30 (K): HA 4.499 4.499 4.325 0.174 RESID 30 (K): CA 54.855 54.855 54.364 0.491 RESID 30 (K): CB 37.337 37.337 34.110 3.227 RESID 30 (K): H 9.362 9.362 8.348 1.014 RESID 31 (Q): N 128.579 128.579 123.003 5.576 RESID 31 (Q): HA 3.689 3.689 4.226 -0.537 RESID 31 (Q): CA 56.068 56.068 54.790 1.278 RESID 31 (Q): CB 29.300 29.300 29.344 -0.044 RESID 31 (Q): H 8.720 8.720 8.304 0.416 RESID 32 (F): N 128.404 128.404 124.119 4.285 RESID 32 (F): HA 4.988 4.988 4.818 0.170 RESID 32 (F): CA 56.319 56.319 56.549 -0.230 RESID 32 (F): CB 40.843 40.843 40.502 0.341 RESID 32 (F): H 7.734 7.734 7.931 -0.197 RESID 33 (F): N 114.574 114.574 119.899 -5.325 RESID 33 (F): HA 5.519 5.519 4.845 0.674 RESID 33 (F): CA 56.219 56.219 57.412 -1.193 RESID 33 (F): CB 42.799 42.799 42.880 -0.081 RESID 33 (F): H 9.350 9.350 8.383 0.967 RESID 34 (A): N 123.237 123.237 127.485 -4.248 RESID 34 (A): HA 5.189 5.189 4.718 0.471 RESID 34 (A): CA 49.865 49.865 51.447 -1.582 RESID 34 (A): CB 21.831 21.831 21.466 0.365 RESID 34 (A): H 8.928 8.928 8.408 0.520 RESID 35 (V): N 122.872 122.872 122.639 0.233 RESID 35 (V): HA 4.657 4.657 4.395 0.262 RESID 35 (V): CA 61.179 61.179 60.409 0.770 RESID 35 (V): CB 34.218 34.218 35.502 -1.284 RESID 35 (V): H 8.943 8.943 8.666 0.277 RESID 36 (G): N 118.442 118.442 113.083 5.359 RESID 36 (G): CA 45.108 45.108 43.896 1.212 RESID 36 (G): H 9.840 9.840 9.003 0.837 RESID 37 (T): N 119.684 119.684 121.424 -1.740 RESID 37 (T): HA 5.021 5.021 5.281 -0.260 RESID 37 (T): CA 62.439 62.439 60.618 1.821 RESID 37 (T): CB 69.781 69.781 70.822 -1.041 RESID 37 (T): H 8.624 8.624 7.922 0.702 RESID 38 (Y): N 126.765 126.765 125.230 1.535 RESID 38 (Y): HA 4.995 4.995 4.986 0.009 RESID 38 (Y): CA 58.011 58.011 57.265 0.746 RESID 38 (Y): CB 40.909 40.909 39.525 1.384 RESID 38 (Y): H 9.401 9.401 8.510 0.891 RESID 39 (S): N 118.044 118.044 118.620 -0.576 RESID 39 (S): HA 4.083 4.083 4.166 -0.083 RESID 39 (S): CA 61.367 61.367 60.652 0.715 RESID 39 (S): CB 62.722 62.722 63.156 -0.434 RESID 39 (S): H 9.725 9.725 8.840 0.885 RESID 40 (D): N 119.583 119.583 119.568 0.015 RESID 40 (D): HA 4.713 4.713 4.607 0.106 RESID 40 (D): CA 52.738 52.738 54.501 -1.762 RESID 40 (D): CB 40.537 40.537 41.262 -0.725 RESID 40 (D): H 7.716 7.716 8.157 -0.441 RESID 41 (G): N 108.650 108.650 109.161 -0.511 RESID 41 (G): CA 45.276 45.276 45.108 0.168 RESID 41 (G): H 8.417 8.417 7.998 0.419 RESID 42 (T): N 113.772 113.772 114.021 -0.249 RESID 42 (T): CA 62.967 62.967 60.503 2.464 RESID 42 (T): CB 71.053 71.053 71.405 -0.352 RESID 42 (T): H 7.892 7.892 7.819 0.073 RESID 43 (K): N 118.360 118.360 119.228 -0.868 RESID 43 (K): CA 54.610 54.610 55.428 -0.818 RESID 43 (K): CB 36.729 36.729 35.335 1.394 RESID 43 (K): H 8.356 8.356 8.371 -0.016 RESID 44 (A): N 121.532 121.532 127.825 -6.293 RESID 44 (A): HA 4.639 4.639 4.662 -0.023 RESID 44 (A): CA 51.411 51.411 51.747 -0.336 RESID 44 (A): CB 23.598 23.598 22.321 1.277 RESID 44 (A): H 8.890 8.890 8.996 -0.106 RESID 45 (D): N 121.587 121.587 123.718 -2.131 RESID 45 (D): HA 4.805 4.805 4.583 0.222 RESID 45 (D): CA 55.272 55.272 54.634 0.638 RESID 45 (D): CB 40.881 40.881 39.423 1.458 RESID 45 (D): H 8.961 8.961 8.649 0.312 RESID 46 (L): N 128.252 128.252 124.485 3.767 RESID 46 (L): HA 4.838 4.838 5.170 -0.332 RESID 46 (L): CA 53.603 53.603 53.800 -0.197 RESID 46 (L): CB 43.920 43.920 44.982 -1.062 RESID 46 (L): H 9.214 9.214 7.958 1.256 RESID 47 (T): N 122.416 122.416 115.872 6.544 RESID 47 (T): HA 4.498 4.498 4.332 0.166 RESID 47 (T): CB 69.413 69.413 69.938 -0.525 RESID 47 (T): H 8.986 8.986 8.689 0.297 RESID 48 (S): N 109.841 109.841 117.915 -8.074 RESID 48 (S): HA 4.477 4.477 4.405 0.072 RESID 48 (S): CA 60.134 60.134 59.846 0.287 RESID 48 (S): CB 63.846 63.846 62.501 1.345 RESID 48 (S): H 8.735 8.735 8.574 0.161 RESID 49 (S): N 116.988 116.988 114.642 2.346 RESID 49 (S): HA 4.694 4.694 4.197 0.497 RESID 49 (S): CA 59.965 59.965 59.845 0.120 RESID 49 (S): CB 64.972 64.972 63.071 1.901 RESID 49 (S): H 8.066 8.066 8.075 -0.009 RESID 50 (V): N 113.701 113.701 114.739 -1.038 RESID 50 (V): HA 4.299 4.299 3.709 0.590 RESID 50 (V): CA 61.079 61.079 60.029 1.050 RESID 50 (V): CB 32.172 32.172 33.208 -1.036 RESID 50 (V): H 7.481 7.481 6.914 0.567 RESID 51 (T): N 116.116 116.116 117.253 -1.137 RESID 51 (T): HA 4.510 4.510 4.476 0.034 RESID 51 (T): CA 62.575 62.575 61.620 0.955 RESID 51 (T): CB 70.008 70.008 70.043 -0.035 RESID 51 (T): H 8.998 8.998 8.062 0.936 RESID 52 (W): N 133.471 133.471 125.761 7.710 RESID 52 (W): HA 5.366 5.366 5.366 0.000 RESID 52 (W): CA 56.750 56.750 56.523 0.227 RESID 52 (W): CB 31.469 31.469 31.803 -0.334 RESID 52 (W): H 9.640 9.640 8.667 0.973 RESID 53 (S): N 116.986 116.986 118.907 -1.921 RESID 53 (S): HA 4.593 4.593 4.869 -0.276 RESID 53 (S): CA 58.025 58.025 57.910 0.115 RESID 53 (S): CB 65.888 65.888 64.870 1.018 RESID 53 (S): H 9.980 9.980 8.865 1.115 RESID 54 (S): N 112.794 112.794 121.265 -8.471 RESID 54 (S): HA 5.508 5.508 5.400 0.108 RESID 54 (S): CA 53.568 53.568 56.642 -3.074 RESID 54 (S): CB 66.245 66.245 66.093 0.152 RESID 54 (S): H 8.566 8.566 8.727 -0.161 RESID 55 (S): N 122.420 122.420 116.068 6.352 RESID 55 (S): HA 4.235 4.235 4.318 -0.083 RESID 55 (S): CA 60.526 60.526 60.965 -0.439 RESID 55 (S): CB 62.670 62.670 63.850 -1.180 RESID 55 (S): H 9.679 9.679 8.733 0.946 RESID 56 (N): N 118.092 118.092 117.188 0.904 RESID 56 (N): HA 4.724 4.724 4.854 -0.130 RESID 56 (N): CA 53.583 53.583 51.877 1.706 RESID 56 (N): CB 37.883 37.883 38.926 -1.043 RESID 56 (N): H 7.992 7.992 7.927 0.065 RESID 57 (Q): N 126.746 126.746 122.657 4.089 RESID 57 (Q): HA 4.517 4.517 4.147 0.370 RESID 57 (Q): CA 57.680 57.680 57.601 0.079 RESID 57 (Q): CB 28.794 28.794 28.695 0.100 RESID 57 (Q): H 9.367 9.367 8.908 0.459 RESID 58 (S): N 113.148 113.148 113.071 0.077 RESID 58 (S): HA 4.302 4.302 4.414 -0.112 RESID 58 (S): CA 60.091 60.091 59.977 0.113 RESID 58 (S): CB 63.026 63.026 63.474 -0.448 RESID 58 (S): H 8.203 8.203 7.972 0.231 RESID 59 (Q): N 116.425 116.425 117.862 -1.437 RESID 59 (Q): HA 4.542 4.542 4.503 0.039 RESID 59 (Q): CA 56.180 56.180 55.574 0.606 RESID 59 (Q): CB 29.623 29.623 29.006 0.617 RESID 59 (Q): H 7.278 7.278 7.653 -0.375 RESID 60 (A): N 119.214 119.214 124.490 -5.276 RESID 60 (A): HA 4.904 4.904 4.321 0.583 RESID 60 (A): CA 52.361 52.361 51.728 0.633 RESID 60 (A): CB 22.074 22.074 17.395 4.679 RESID 60 (A): H 8.139 8.139 7.489 0.650 RESID 61 (K): N 120.692 120.692 121.667 -0.975 RESID 61 (K): HA 4.875 4.875 4.614 0.261 RESID 61 (K): CA 53.804 53.804 55.348 -1.544 RESID 61 (K): CB 36.105 36.105 35.681 0.424 RESID 61 (K): H 8.392 8.392 8.173 0.219 RESID 62 (V): N 118.353 118.353 118.672 -0.319 RESID 62 (V): HA 4.934 4.934 4.621 0.313 RESID 62 (V): CA 58.065 58.065 60.050 -1.985 RESID 62 (V): CB 34.564 34.564 34.573 -0.009 RESID 62 (V): H 8.724 8.724 8.239 0.485 RESID 63 (S): N 119.944 119.944 120.439 -0.495 RESID 63 (S): HA 4.346 4.346 4.541 -0.195 RESID 63 (S): CA 57.530 57.530 56.377 1.153 RESID 63 (S): CB 63.859 63.859 62.288 1.571 RESID 63 (S): H 7.860 7.860 8.357 -0.496 RESID 64 (N): N 124.532 124.532 119.166 5.366 RESID 64 (N): HA 5.246 5.246 4.560 0.686 RESID 64 (N): CA 53.380 53.380 52.672 0.708 RESID 64 (N): CB 41.513 41.513 36.840 4.673 RESID 64 (N): H 9.151 9.151 7.420 1.731 RESID 65 (A): N 126.870 126.870 124.888 1.982 RESID 65 (A): HA 4.309 4.309 4.701 -0.392 RESID 65 (A): CA 52.330 52.330 52.215 0.115 RESID 65 (A): CB 18.544 18.544 20.443 -1.899 RESID 65 (A): H 8.115 8.115 7.949 0.166 RESID 66 (S): N 116.292 116.292 114.641 1.651 RESID 66 (S): CA 62.570 62.570 58.768 3.802 RESID 66 (S): CB 63.073 63.073 63.681 -0.608 RESID 66 (S): H 8.743 8.743 8.286 0.457 RESID 67 (E): N 117.021 117.021 115.578 1.443 RESID 67 (E): HA 4.216 4.216 4.192 0.024 RESID 67 (E): CA 58.873 58.873 58.049 0.824 RESID 67 (E): CB 29.559 29.559 28.626 0.933 RESID 67 (E): H 9.186 9.186 8.809 0.377 RESID 68 (T): N 107.110 107.110 105.816 1.294 RESID 68 (T): HA 4.796 4.796 4.532 0.264 RESID 68 (T): CA 59.162 59.162 61.283 -2.121 RESID 68 (T): CB 69.331 69.331 69.189 0.142 RESID 68 (T): H 7.369 7.369 8.180 -0.811 RESID 69 (K): N 122.826 122.826 121.351 1.475 RESID 69 (K): HA 3.669 3.669 4.378 -0.709 RESID 69 (K): CA 58.248 58.248 56.928 1.320 RESID 69 (K): CB 33.057 33.057 33.789 -0.732 RESID 69 (K): H 6.924 6.924 7.624 -0.700 RESID 70 (G): N 111.617 111.617 105.722 5.895 RESID 70 (G): CA 44.445 44.445 45.226 -0.781 RESID 70 (G): H 7.947 7.947 8.288 -0.341 RESID 71 (L): N 120.786 120.786 116.858 3.928 RESID 71 (L): HA 4.052 4.052 4.559 -0.507 RESID 71 (L): CA 55.592 55.592 55.710 -0.118 RESID 71 (L): CB 43.108 43.108 42.109 0.999 RESID 71 (L): H 7.782 7.782 7.313 0.469 RESID 72 (V): N 107.012 107.012 112.770 -5.758 RESID 72 (V): HA 4.631 4.631 5.006 -0.375 RESID 72 (V): CA 61.518 61.518 59.680 1.838 RESID 72 (V): CB 32.751 32.751 35.209 -2.458 RESID 72 (V): H 8.972 8.972 8.443 0.529 RESID 73 (T): N 121.860 121.860 120.400 1.460 RESID 73 (T): HA 4.764 4.764 4.715 0.049 RESID 73 (T): CA 61.299 61.299 60.420 0.879 RESID 73 (T): CB 71.624 71.624 71.090 0.534 RESID 73 (T): H 8.939 8.939 8.133 0.806 RESID 74 (G): N 114.171 114.171 109.608 4.563 RESID 74 (G): CA 46.346 46.346 43.569 2.777 RESID 74 (G): H 9.194 9.194 8.172 1.022 RESID 75 (I): N 126.338 126.338 120.165 6.173 RESID 75 (I): HA 4.117 4.117 4.273 -0.156 RESID 75 (I): CA 61.735 61.735 61.127 0.608 RESID 75 (I): CB 38.859 38.859 38.802 0.057 RESID 75 (I): H 8.910 8.910 8.506 0.404 RESID 76 (A): N 122.268 122.268 119.955 2.313 RESID 76 (A): HA 4.391 4.391 4.686 -0.295 RESID 76 (A): CA 51.898 51.898 50.409 1.489 RESID 76 (A): CB 21.985 21.985 21.063 0.922 RESID 76 (A): H 8.410 8.410 7.477 0.933 RESID 77 (S): N 110.536 110.536 114.704 -4.168 RESID 77 (S): HA 3.998 3.998 5.065 -1.067 RESID 77 (S): CA 58.637 58.637 57.618 1.019 RESID 77 (S): CB 64.148 64.148 65.169 -1.021 RESID 77 (S): H 8.086 8.086 8.424 -0.338 RESID 78 (G): N 108.428 108.428 109.110 -0.682 RESID 78 (G): CA 44.544 44.544 44.614 -0.070 RESID 78 (G): H 8.051 8.051 8.103 -0.052 RESID 79 (N): N 116.152 116.152 119.696 -3.544 RESID 79 (N): CA 51.395 51.395 50.498 0.897 RESID 79 (N): CB 39.858 39.858 38.337 1.522 RESID 79 (N): H 8.222 8.222 8.543 -0.321 RESID 80 (P): HA 4.433 4.433 4.642 -0.209 RESID 80 (P): CA 63.499 63.499 62.639 0.860 RESID 80 (P): CB 32.002 32.002 30.270 1.732 RESID 81 (T): N 115.077 115.077 119.242 -4.165 RESID 81 (T): HA 4.838 4.838 4.527 0.311 RESID 81 (T): CA 61.792 61.792 63.291 -1.499 RESID 81 (T): CB 70.635 70.635 69.675 0.960 RESID 81 (T): H 8.754 8.754 8.016 0.738 RESID 82 (I): N 126.538 126.538 127.826 -1.288 RESID 82 (I): CA 57.728 57.728 60.805 -3.077 RESID 82 (I): CB 36.731 36.731 38.663 -1.932 RESID 82 (I): H 8.986 8.986 8.707 0.279 RESID 83 (I): N 126.649 126.649 129.244 -2.595 RESID 83 (I): HA 4.642 4.642 4.743 -0.101 RESID 83 (I): CA 60.636 60.636 58.975 1.661 RESID 83 (I): CB 40.952 40.952 40.810 0.141 RESID 83 (I): H 8.973 8.973 8.676 0.297 RESID 84 (A): N 126.429 126.429 129.952 -3.523 RESID 84 (A): HA 4.495 4.495 5.386 -0.891 RESID 84 (A): CA 49.741 49.741 49.549 0.192 RESID 84 (A): CB 21.444 21.444 21.807 -0.363 RESID 84 (A): H 8.423 8.423 8.583 -0.160 RESID 85 (T): N 116.628 116.628 119.930 -3.302 RESID 85 (T): HA 4.819 4.819 4.658 0.161 RESID 85 (T): CA 61.556 61.556 60.888 0.668 RESID 85 (T): CB 71.694 71.694 70.306 1.388 RESID 85 (T): H 8.147 8.147 8.651 -0.504 RESID 86 (Y): N 127.831 127.831 128.092 -0.261 RESID 86 (Y): HA 4.601 4.601 4.577 0.024 RESID 86 (Y): CA 57.703 57.703 57.962 -0.259 RESID 86 (Y): CB 40.488 40.488 40.435 0.053 RESID 86 (Y): H 9.123 9.123 8.133 0.990 RESID 87 (G): N 118.193 118.193 115.096 3.097 RESID 87 (G): CA 47.004 47.004 46.012 0.992 RESID 87 (G): H 8.760 8.760 8.283 0.477 RESID 88 (S): N 121.951 121.951 119.342 2.609 RESID 88 (S): HA 4.339 4.339 4.593 -0.254 RESID 88 (S): CA 58.673 58.673 58.025 0.648 RESID 88 (S): CB 63.569 63.569 64.114 -0.545 RESID 88 (S): H 8.768 8.768 8.471 0.297 RESID 89 (V): N 124.193 124.193 121.468 2.725 RESID 89 (V): HA 4.235 4.235 4.327 -0.092 RESID 89 (V): CA 61.891 61.891 60.966 0.925 RESID 89 (V): CB 33.106 33.106 34.906 -1.800 RESID 89 (V): H 7.860 7.860 7.248 0.612 RESID 90 (S): N 118.986 118.986 119.293 -0.307 RESID 90 (S): HA 5.503 5.503 5.341 0.162 RESID 90 (S): CA 56.541 56.541 56.638 -0.097 RESID 90 (S): CB 66.805 66.805 67.157 -0.352 RESID 90 (S): H 8.523 8.523 8.292 0.231 RESID 91 (G): N 111.324 111.324 107.214 4.110 RESID 91 (G): CA 44.248 44.248 44.014 0.234 RESID 91 (G): H 8.961 8.961 8.617 0.344 RESID 92 (N): N 114.845 114.845 117.058 -2.213 RESID 92 (N): CA 52.858 52.858 52.781 0.078 RESID 92 (N): CB 43.278 43.278 40.927 2.351 RESID 92 (N): H 8.730 8.730 8.340 0.390 RESID 93 (T): N 114.421 114.421 118.579 -4.158 RESID 93 (T): HA 4.659 4.659 4.798 -0.139 RESID 93 (T): CA 61.877 61.877 60.196 1.681 RESID 93 (T): CB 70.809 70.809 70.188 0.621 RESID 93 (T): H 8.917 8.917 8.682 0.235 RESID 94 (I): N 125.766 125.766 123.446 2.320 RESID 94 (I): HA 4.539 4.539 4.532 0.007 RESID 94 (I): CA 61.434 61.434 59.720 1.714 RESID 94 (I): CB 39.229 39.229 39.809 -0.580 RESID 94 (I): H 8.012 8.012 8.582 -0.570 RESID 95 (L): N 129.200 129.200 127.023 2.177 RESID 95 (L): HA 4.679 4.679 5.272 -0.593 RESID 95 (L): CA 53.767 53.767 53.601 0.166 RESID 95 (L): CB 45.660 45.660 45.915 -0.255 RESID 95 (L): H 8.780 8.780 8.357 0.423 RESID 96 (T): N 117.640 117.640 123.459 -5.819 RESID 96 (T): HA 4.729 4.729 4.619 0.110 RESID 96 (T): CA 62.806 62.806 62.603 0.203 RESID 96 (T): CB 70.447 70.447 69.102 1.345 RESID 96 (T): H 7.889 7.889 8.213 -0.324 RESID 97 (V): N 127.422 127.422 123.017 4.405 RESID 97 (V): CA 60.599 60.599 59.441 1.159 RESID 97 (V): CB 31.387 31.387 33.882 -2.495 RESID 97 (V): H 9.125 9.125 7.865 1.260 RESID 98 (N): N 126.554 126.554 125.137 1.417 RESID 98 (N): HA 4.820 4.820 4.883 -0.063 RESID 98 (N): CA 52.751 52.751 52.188 0.563 RESID 98 (N): CB 40.805 40.805 38.363 2.442 RESID 98 (N): H 8.990 8.990 8.317 0.673 RESID 99 (K): N 122.429 122.429 122.393 0.036 RESID 99 (K): HA 4.411 4.411 4.247 0.164 RESID 99 (K): CA 56.554 56.554 56.496 0.058 RESID 99 (K): CB 33.122 33.122 33.396 -0.274 RESID 99 (K): H 8.543 8.543 7.760 0.783 RESID 100 (T): N 119.080 119.080 116.308 2.772 RESID 100 (T): HA 4.308 4.308 4.082 0.226 RESID 100 (T): CA 62.162 62.162 63.873 -1.711 RESID 100 (T): CB 69.881 69.881 68.778 1.103 RESID 100 (T): H 8.407 8.407 8.484 -0.077 RESID 101 (D): N 123.942 123.942 122.308 1.634 RESID 101 (D): HA 4.655 4.655 4.716 -0.061 RESID 101 (D): CA 54.559 54.559 54.572 -0.013 RESID 101 (D): CB 41.111 41.111 41.879 -0.768 RESID 101 (D): H 8.561 8.561 8.266 0.295 N HA C CA CB H RESID 3 (I): 5.647 -0.312 ----- -0.008 0.089 -0.279 RESID 4 (D): 0.385 -0.197 ----- 0.217 1.800 -0.215 RESID 5 (I): 0.144 -0.130 ----- 1.200 1.013 0.589 RESID 6 (T): -4.767 0.071 ----- -0.274 0.591 -0.232 RESID 7 (V): 2.931 0.313 ----- 0.096 1.417 0.282 RESID 8 (S): 0.592 -0.092 ----- 0.294 0.035 0.306 RESID 9 (A): 3.381 -0.001 ----- -1.214 0.341 -0.030 RESID 10 (A): -2.158 -0.501 ----- 0.954 -1.124 0.245 RESID 11 (T): -0.952 -0.007 ----- -1.127 2.945 0.031 RESID 12 (L): 1.210 -1.314 ----- 2.108 -0.676 0.451 RESID 13 (S): 3.127 -0.060 ----- 1.006 -0.861 0.800 RESID 14 (S): -3.066 -0.107 ----- 0.051 0.175 0.490 RESID 15 (I): -0.383 0.173 ----- 1.318 1.268 0.299 RESID 16 (S): 1.244 0.006 ----- -0.864 0.705 -0.005 RESID 17 (I): 0.829 0.910 ----- -1.030 -1.715 0.318 RESID 18 (S): 0.896 ----- ----- -0.781 0.755 0.436 RESID 19 (P): ----- 0.034 ----- -1.129 2.536 ----- RESID 20 (I): -2.567 ----- ----- 1.166 -2.442 -0.056 RESID 21 (N): ----- -0.785 ----- 1.496 -1.825 ----- RESID 22 (T): -2.839 -0.026 ----- 0.409 -1.750 0.611 RESID 23 (N): -0.711 0.517 ----- -0.318 0.828 -0.296 RESID 24 (I): -3.770 0.299 ----- 0.246 0.643 0.095 RESID 25 (N): 1.675 0.491 ----- -1.201 -1.365 -0.241 RESID 26 (T): -4.158 ----- ----- ----- ----- -0.646 RESID 27 (T): ----- 0.285 ----- 1.519 1.486 ----- RESID 28 (V): 1.092 ----- ----- 1.877 ----- 0.200 RESID 29 (S): ----- ----- ----- 0.378 0.944 ----- RESID 30 (K): 0.897 0.174 ----- 0.491 3.227 1.014 RESID 31 (Q): 5.576 -0.537 ----- 1.278 -0.044 0.416 RESID 32 (F): 4.285 0.170 ----- -0.230 0.341 -0.197 RESID 33 (F): -5.325 0.674 ----- -1.193 -0.081 0.967 RESID 34 (A): -4.248 0.471 ----- -1.582 0.365 0.520 RESID 35 (V): 0.233 0.262 ----- 0.770 -1.284 0.277 RESID 36 (G): 5.359 ----- ----- 1.212 ----- 0.837 RESID 37 (T): -1.740 -0.260 ----- 1.821 -1.041 0.702 RESID 38 (Y): 1.535 0.009 ----- 0.746 1.384 0.891 RESID 39 (S): -0.576 -0.083 ----- 0.715 -0.434 0.885 RESID 40 (D): 0.015 0.106 ----- -1.762 -0.725 -0.441 RESID 41 (G): -0.511 ----- ----- 0.168 ----- 0.419 RESID 42 (T): -0.249 ----- ----- 2.464 -0.352 0.073 RESID 43 (K): -0.868 ----- ----- -0.818 1.394 -0.016 RESID 44 (A): -6.293 -0.023 ----- -0.336 1.277 -0.106 RESID 45 (D): -2.131 0.222 ----- 0.638 1.458 0.312 RESID 46 (L): 3.767 -0.332 ----- -0.197 -1.062 1.256 RESID 47 (T): 6.544 0.166 ----- ----- -0.525 0.297 RESID 48 (S): -8.074 0.072 ----- 0.287 1.345 0.161 RESID 49 (S): 2.346 0.497 ----- 0.120 1.901 -0.009 RESID 50 (V): -1.038 0.590 ----- 1.050 -1.036 0.567 RESID 51 (T): -1.137 0.034 ----- 0.955 -0.035 0.936 RESID 52 (W): 7.710 0.000 ----- 0.227 -0.334 0.973 RESID 53 (S): -1.921 -0.276 ----- 0.115 1.018 1.115 RESID 54 (S): -8.471 0.108 ----- -3.074 0.152 -0.161 RESID 55 (S): 6.352 -0.083 ----- -0.439 -1.180 0.946 RESID 56 (N): 0.904 -0.130 ----- 1.706 -1.043 0.065 RESID 57 (Q): 4.089 0.370 ----- 0.079 0.100 0.459 RESID 58 (S): 0.077 -0.112 ----- 0.113 -0.448 0.231 RESID 59 (Q): -1.437 0.039 ----- 0.606 0.617 -0.375 RESID 60 (A): -5.276 0.583 ----- 0.633 4.679 0.650 RESID 61 (K): -0.975 0.261 ----- -1.544 0.424 0.219 RESID 62 (V): -0.319 0.313 ----- -1.985 -0.009 0.485 RESID 63 (S): -0.495 -0.195 ----- 1.153 1.571 -0.496 RESID 64 (N): 5.366 0.686 ----- 0.708 4.673 1.731 RESID 65 (A): 1.982 -0.392 ----- 0.115 -1.899 0.166 RESID 66 (S): 1.651 ----- ----- 3.802 -0.608 0.457 RESID 67 (E): 1.443 0.024 ----- 0.824 0.933 0.377 RESID 68 (T): 1.294 0.264 ----- -2.121 0.142 -0.811 RESID 69 (K): 1.475 -0.709 ----- 1.320 -0.732 -0.700 RESID 70 (G): 5.895 ----- ----- -0.781 ----- -0.341 RESID 71 (L): 3.928 -0.507 ----- -0.118 0.999 0.469 RESID 72 (V): -5.758 -0.375 ----- 1.838 -2.458 0.529 RESID 73 (T): 1.460 0.049 ----- 0.879 0.534 0.806 RESID 74 (G): 4.563 ----- ----- 2.777 ----- 1.022 RESID 75 (I): 6.173 -0.156 ----- 0.608 0.057 0.404 RESID 76 (A): 2.313 -0.295 ----- 1.489 0.922 0.933 RESID 77 (S): -4.168 -1.067 ----- 1.019 -1.021 -0.338 RESID 78 (G): -0.682 ----- ----- -0.070 ----- -0.052 RESID 79 (N): -3.544 ----- ----- 0.897 1.522 -0.321 RESID 80 (P): ----- -0.209 ----- 0.860 1.732 ----- RESID 81 (T): -4.165 0.311 ----- -1.499 0.960 0.738 RESID 82 (I): -1.288 ----- ----- -3.077 -1.932 0.279 RESID 83 (I): -2.595 -0.101 ----- 1.661 0.141 0.297 RESID 84 (A): -3.523 -0.891 ----- 0.192 -0.363 -0.160 RESID 85 (T): -3.302 0.161 ----- 0.668 1.388 -0.504 RESID 86 (Y): -0.261 0.024 ----- -0.259 0.053 0.990 RESID 87 (G): 3.097 ----- ----- 0.992 ----- 0.477 RESID 88 (S): 2.609 -0.254 ----- 0.648 -0.545 0.297 RESID 89 (V): 2.725 -0.092 ----- 0.925 -1.800 0.612 RESID 90 (S): -0.307 0.162 ----- -0.097 -0.352 0.231 RESID 91 (G): 4.110 ----- ----- 0.234 ----- 0.344 RESID 92 (N): -2.213 ----- ----- 0.078 2.351 0.390 RESID 93 (T): -4.158 -0.139 ----- 1.681 0.621 0.235 RESID 94 (I): 2.320 0.007 ----- 1.714 -0.580 -0.570 RESID 95 (L): 2.177 -0.593 ----- 0.166 -0.255 0.423 RESID 96 (T): -5.819 0.110 ----- 0.203 1.345 -0.324 RESID 97 (V): 4.405 ----- ----- 1.159 -2.495 1.260 RESID 98 (N): 1.417 -0.063 ----- 0.563 2.442 0.673 RESID 99 (K): 0.036 0.164 ----- 0.058 -0.274 0.783 RESID 100 (T): 2.772 0.226 ----- -1.711 1.103 -0.077 RESID 101 (D): 1.634 -0.061 ----- -0.013 -0.768 0.295 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 95 Average Difference: -0.208 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 94 Average Difference: 0.039 +/- 0.436 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: 1.203 ppm Count: 98 Average Difference: -0.305 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 91 Average Difference: -0.241 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 95 Average Difference: -0.296 +/- 0.489 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 120.627 -1.089 RESID 2 (N): HA 4.660 4.660 5.202 -0.542 RESID 2 (N): CA 53.375 53.375 52.466 0.909 RESID 2 (N): CB 38.819 38.819 40.158 -1.339 RESID 2 (N): H 8.473 8.473 8.177 0.296 RESID 3 (I): N 120.822 120.822 121.537 -0.715 RESID 3 (I): HA 4.134 4.134 4.301 -0.167 RESID 3 (I): CA 61.242 61.242 60.703 0.540 RESID 3 (I): CB 38.795 38.795 39.637 -0.842 RESID 3 (I): H 8.075 8.075 8.405 -0.330 RESID 4 (D): N 124.424 124.424 126.205 -1.781 RESID 4 (D): HA 4.621 4.621 4.572 0.049 RESID 4 (D): CA 54.259 54.259 54.507 -0.248 RESID 4 (D): CB 41.158 41.158 41.133 0.026 RESID 4 (D): H 8.438 8.438 8.495 -0.057 RESID 5 (I): N 121.072 121.072 122.537 -1.465 RESID 5 (I): HA 4.223 4.223 4.325 -0.102 RESID 5 (I): CA 61.492 61.492 60.447 1.045 RESID 5 (I): CB 38.607 38.607 40.230 -1.623 RESID 5 (I): H 8.142 8.142 8.403 -0.261 RESID 6 (T): N 118.243 118.243 120.382 -2.139 RESID 6 (T): HA 4.278 4.278 4.558 -0.280 RESID 6 (T): CA 62.425 62.425 61.479 0.946 RESID 6 (T): CB 69.891 69.891 68.358 1.533 RESID 6 (T): H 8.367 8.367 8.326 0.041 RESID 7 (V): N 122.730 122.730 123.043 -0.313 RESID 7 (V): HA 4.105 4.105 4.281 -0.176 RESID 7 (V): CA 62.314 62.314 61.242 1.071 RESID 7 (V): CB 32.653 32.653 35.079 -2.426 RESID 7 (V): H 8.095 8.095 7.999 0.096 RESID 8 (S): N 119.723 119.723 121.602 -1.879 RESID 8 (S): HA 4.390 4.390 4.618 -0.228 RESID 8 (S): CA 58.148 58.148 58.853 -0.705 RESID 8 (S): CB 63.988 63.988 62.750 1.238 RESID 8 (S): H 8.352 8.352 8.696 -0.344 RESID 9 (A): N 126.516 126.516 126.918 -0.402 RESID 9 (A): HA 4.264 4.264 4.358 -0.094 RESID 9 (A): CA 52.201 52.201 52.166 0.035 RESID 9 (A): CB 19.233 19.233 18.802 0.431 RESID 9 (A): H 8.365 8.365 7.945 0.420 RESID 10 (A): N 123.691 123.691 122.054 1.637 RESID 10 (A): HA 4.212 4.212 3.827 0.385 RESID 10 (A): CA 52.361 52.361 52.703 -0.342 RESID 10 (A): CB 19.534 19.534 17.270 2.264 RESID 10 (A): H 8.342 8.342 8.045 0.297 RESID 11 (T): N 112.866 112.866 112.643 0.223 RESID 11 (T): HA 4.609 4.609 4.586 0.023 RESID 11 (T): CA 60.251 60.251 60.074 0.177 RESID 11 (T): CB 71.167 71.167 71.463 -0.297 RESID 11 (T): H 8.547 8.547 7.854 0.693 RESID 12 (L): N 125.987 125.987 120.239 5.748 RESID 12 (L): HA 3.428 3.428 4.565 -1.137 RESID 12 (L): CA 56.216 56.216 54.514 1.702 RESID 12 (L): CB 41.294 41.294 41.878 -0.584 RESID 12 (L): H 8.832 8.832 8.300 0.532 RESID 13 (S): N 123.347 123.347 119.716 3.631 RESID 13 (S): HA 4.556 4.556 4.566 -0.010 RESID 13 (S): CA 59.802 59.802 58.891 0.911 RESID 13 (S): CB 64.524 64.524 65.344 -0.820 RESID 13 (S): H 9.143 9.143 8.495 0.648 RESID 14 (S): N 112.067 112.067 114.407 -2.340 RESID 14 (S): HA 4.485 4.485 4.744 -0.259 RESID 14 (S): CA 57.767 57.767 57.809 -0.042 RESID 14 (S): CB 64.988 64.988 65.473 -0.485 RESID 14 (S): H 7.901 7.901 7.523 0.378 RESID 15 (I): N 120.108 120.108 120.517 -0.409 RESID 15 (I): HA 4.651 4.651 4.688 -0.037 RESID 15 (I): CA 60.360 60.360 59.906 0.454 RESID 15 (I): CB 42.627 42.627 42.099 0.528 RESID 15 (I): H 8.611 8.611 8.324 0.287 RESID 16 (S): N 120.978 120.978 119.108 1.870 RESID 16 (S): HA 4.880 4.880 4.811 0.069 RESID 16 (S): CA 56.389 56.389 56.830 -0.441 RESID 16 (S): CB 65.628 65.628 65.490 0.138 RESID 16 (S): H 8.776 8.776 8.884 -0.108 RESID 17 (I): N 125.961 125.961 124.563 1.398 RESID 17 (I): HA 5.439 5.439 4.857 0.582 RESID 17 (I): CA 59.300 59.300 60.566 -1.266 RESID 17 (I): CB 39.536 39.536 41.808 -2.272 RESID 17 (I): H 8.838 8.838 8.662 0.176 RESID 18 (S): N 122.774 122.774 121.752 1.022 RESID 18 (S): CA 55.479 55.479 56.806 -1.327 RESID 18 (S): CB 65.090 65.090 63.703 1.387 RESID 18 (S): H 9.101 9.101 8.911 0.190 RESID 19 (P): HA 4.695 4.695 4.702 -0.007 RESID 19 (P): CA 61.685 61.685 62.767 -1.082 RESID 19 (P): CB 34.998 34.998 32.108 2.890 RESID 20 (I): N 117.784 117.784 115.369 2.415 RESID 20 (I): CA 61.535 61.535 60.132 1.403 RESID 20 (I): CB 39.132 39.132 41.134 -2.002 RESID 20 (I): H 8.214 8.214 8.017 0.197 RESID 21 (N): HA 4.763 4.763 5.281 -0.518 RESID 21 (N): CA 53.566 53.566 52.194 1.372 RESID 21 (N): CB 37.531 37.531 39.659 -2.128 RESID 22 (T): N 114.787 114.787 117.203 -2.416 RESID 22 (T): HA 4.572 4.572 4.491 0.081 RESID 22 (T): CA 61.231 61.231 60.565 0.666 RESID 22 (T): CB 69.883 69.883 71.051 -1.168 RESID 22 (T): H 8.846 8.846 8.377 0.469 RESID 23 (N): N 119.957 119.957 120.374 -0.417 RESID 23 (N): HA 5.789 5.789 5.123 0.666 RESID 23 (N): CA 52.365 52.365 52.669 -0.304 RESID 23 (N): CB 41.327 41.327 40.403 0.924 RESID 23 (N): H 8.282 8.282 8.500 -0.218 RESID 24 (I): N 118.302 118.302 123.281 -4.979 RESID 24 (I): HA 4.703 4.703 4.457 0.246 RESID 24 (I): CA 59.608 59.608 59.316 0.292 RESID 24 (I): CB 42.498 42.498 41.630 0.868 RESID 24 (I): H 8.959 8.959 8.864 0.095 RESID 25 (N): N 122.659 122.659 119.735 2.924 RESID 25 (N): HA 5.523 5.523 4.967 0.556 RESID 25 (N): CA 51.274 51.274 52.727 -1.454 RESID 25 (N): CB 39.186 39.186 41.098 -1.912 RESID 25 (N): H 8.376 8.376 8.446 -0.070 RESID 26 (T): N 108.598 108.598 113.151 -4.553 RESID 26 (T): H 8.169 8.169 8.791 -0.622 RESID 27 (T): HA 4.227 4.227 4.448 -0.221 RESID 27 (T): CA 64.696 64.696 62.160 2.536 RESID 27 (T): CB 69.914 69.914 69.743 0.171 RESID 28 (V): N 124.010 124.010 123.178 0.832 RESID 28 (V): CA 62.525 62.525 61.227 1.298 RESID 28 (V): H 7.933 7.933 8.223 -0.290 RESID 29 (S): CA 58.052 58.052 57.174 0.878 RESID 29 (S): CB 65.012 65.012 64.401 0.611 RESID 30 (K): N 124.031 124.031 123.782 0.249 RESID 30 (K): HA 4.499 4.499 4.505 -0.006 RESID 30 (K): CA 54.855 54.855 54.794 0.061 RESID 30 (K): CB 37.337 37.337 33.787 3.550 RESID 30 (K): H 9.362 9.362 8.321 1.041 RESID 31 (Q): N 128.579 128.579 125.745 2.834 RESID 31 (Q): HA 3.689 3.689 4.551 -0.862 RESID 31 (Q): CA 56.068 56.068 54.708 1.360 RESID 31 (Q): CB 29.300 29.300 28.995 0.304 RESID 31 (Q): H 8.720 8.720 8.564 0.156 RESID 32 (F): N 128.404 128.404 123.976 4.428 RESID 32 (F): HA 4.988 4.988 4.739 0.249 RESID 32 (F): CA 56.319 56.319 55.230 1.089 RESID 32 (F): CB 40.843 40.843 40.598 0.245 RESID 32 (F): H 7.734 7.734 8.310 -0.576 RESID 33 (F): N 114.574 114.574 120.305 -5.731 RESID 33 (F): HA 5.519 5.519 4.509 1.010 RESID 33 (F): CA 56.219 56.219 57.040 -0.821 RESID 33 (F): CB 42.799 42.799 43.188 -0.389 RESID 33 (F): H 9.350 9.350 8.125 1.225 RESID 34 (A): N 123.237 123.237 127.278 -4.041 RESID 34 (A): HA 5.189 5.189 4.971 0.218 RESID 34 (A): CA 49.865 49.865 51.036 -1.171 RESID 34 (A): CB 21.831 21.831 21.714 0.117 RESID 34 (A): H 8.928 8.928 8.438 0.490 RESID 35 (V): N 122.872 122.872 119.262 3.610 RESID 35 (V): HA 4.657 4.657 4.594 0.063 RESID 35 (V): CA 61.179 61.179 60.335 0.844 RESID 35 (V): CB 34.218 34.218 34.396 -0.178 RESID 35 (V): H 8.943 8.943 8.665 0.278 RESID 36 (G): N 118.442 118.442 113.469 4.973 RESID 36 (G): CA 45.108 45.108 43.575 1.532 RESID 36 (G): H 9.840 9.840 8.871 0.969 RESID 37 (T): N 119.684 119.684 122.726 -3.042 RESID 37 (T): HA 5.021 5.021 5.054 -0.033 RESID 37 (T): CA 62.439 62.439 61.578 0.861 RESID 37 (T): CB 69.781 69.781 70.532 -0.751 RESID 37 (T): H 8.624 8.624 8.093 0.531 RESID 38 (Y): N 126.765 126.765 127.263 -0.498 RESID 38 (Y): HA 4.995 4.995 4.860 0.135 RESID 38 (Y): CA 58.011 58.011 56.830 1.181 RESID 38 (Y): CB 40.909 40.909 38.598 2.311 RESID 38 (Y): H 9.401 9.401 8.037 1.364 RESID 39 (S): N 118.044 118.044 119.437 -1.393 RESID 39 (S): HA 4.083 4.083 4.216 -0.133 RESID 39 (S): CA 61.367 61.367 61.100 0.267 RESID 39 (S): CB 62.722 62.722 62.949 -0.227 RESID 39 (S): H 9.725 9.725 8.591 1.134 RESID 40 (D): N 119.583 119.583 120.210 -0.627 RESID 40 (D): HA 4.713 4.713 4.611 0.102 RESID 40 (D): CA 52.738 52.738 55.313 -2.575 RESID 40 (D): CB 40.537 40.537 41.019 -0.482 RESID 40 (D): H 7.716 7.716 8.376 -0.660 RESID 41 (G): N 108.650 108.650 107.552 1.098 RESID 41 (G): CA 45.276 45.276 45.026 0.250 RESID 41 (G): H 8.417 8.417 8.016 0.401 RESID 42 (T): N 113.772 113.772 112.211 1.561 RESID 42 (T): CA 62.967 62.967 60.732 2.235 RESID 42 (T): CB 71.053 71.053 71.838 -0.785 RESID 42 (T): H 7.892 7.892 7.809 0.083 RESID 43 (K): N 118.360 118.360 121.875 -3.515 RESID 43 (K): CA 54.610 54.610 55.999 -1.389 RESID 43 (K): CB 36.729 36.729 34.871 1.858 RESID 43 (K): H 8.356 8.356 8.508 -0.152 RESID 44 (A): N 121.532 121.532 128.656 -7.124 RESID 44 (A): HA 4.639 4.639 4.597 0.042 RESID 44 (A): CA 51.411 51.411 51.490 -0.079 RESID 44 (A): CB 23.598 23.598 21.970 1.628 RESID 44 (A): H 8.890 8.890 8.760 0.130 RESID 45 (D): N 121.587 121.587 123.473 -1.886 RESID 45 (D): HA 4.805 4.805 4.672 0.133 RESID 45 (D): CA 55.272 55.272 54.467 0.805 RESID 45 (D): CB 40.881 40.881 39.334 1.547 RESID 45 (D): H 8.961 8.961 8.509 0.452 RESID 46 (L): N 128.252 128.252 124.729 3.523 RESID 46 (L): HA 4.838 4.838 5.197 -0.359 RESID 46 (L): CA 53.603 53.603 53.594 0.009 RESID 46 (L): CB 43.920 43.920 43.884 0.036 RESID 46 (L): H 9.214 9.214 7.892 1.322 RESID 47 (T): N 122.416 122.416 115.708 6.708 RESID 47 (T): HA 4.498 4.498 4.433 0.065 RESID 47 (T): CB 69.413 69.413 69.671 -0.258 RESID 47 (T): H 8.986 8.986 8.670 0.316 RESID 48 (S): N 109.841 109.841 116.720 -6.879 RESID 48 (S): HA 4.477 4.477 4.459 0.018 RESID 48 (S): CA 60.134 60.134 60.013 0.121 RESID 48 (S): CB 63.846 63.846 62.777 1.069 RESID 48 (S): H 8.735 8.735 8.630 0.105 RESID 49 (S): N 116.988 116.988 114.494 2.494 RESID 49 (S): HA 4.694 4.694 4.137 0.557 RESID 49 (S): CA 59.965 59.965 60.244 -0.279 RESID 49 (S): CB 64.972 64.972 63.069 1.903 RESID 49 (S): H 8.066 8.066 8.150 -0.084 RESID 50 (V): N 113.701 113.701 114.531 -0.830 RESID 50 (V): HA 4.299 4.299 3.634 0.665 RESID 50 (V): CA 61.079 61.079 60.458 0.621 RESID 50 (V): CB 32.172 32.172 32.191 -0.019 RESID 50 (V): H 7.481 7.481 6.924 0.557 RESID 51 (T): N 116.116 116.116 117.518 -1.402 RESID 51 (T): HA 4.510 4.510 4.478 0.032 RESID 51 (T): CA 62.575 62.575 61.112 1.462 RESID 51 (T): CB 70.008 70.008 69.947 0.061 RESID 51 (T): H 8.998 8.998 8.120 0.878 RESID 52 (W): N 133.471 133.471 126.298 7.173 RESID 52 (W): HA 5.366 5.366 5.444 -0.078 RESID 52 (W): CA 56.750 56.750 56.451 0.299 RESID 52 (W): CB 31.469 31.469 31.684 -0.215 RESID 52 (W): H 9.640 9.640 8.594 1.046 RESID 53 (S): N 116.986 116.986 118.946 -1.960 RESID 53 (S): HA 4.593 4.593 4.851 -0.258 RESID 53 (S): CA 58.025 58.025 57.689 0.336 RESID 53 (S): CB 65.888 65.888 64.991 0.897 RESID 53 (S): H 9.980 9.980 8.955 1.025 RESID 54 (S): N 112.794 112.794 120.034 -7.240 RESID 54 (S): HA 5.508 5.508 5.113 0.395 RESID 54 (S): CA 53.568 53.568 57.026 -3.458 RESID 54 (S): CB 66.245 66.245 66.210 0.035 RESID 54 (S): H 8.566 8.566 8.673 -0.107 RESID 55 (S): N 122.420 122.420 116.728 5.692 RESID 55 (S): HA 4.235 4.235 4.262 -0.027 RESID 55 (S): CA 60.526 60.526 61.102 -0.576 RESID 55 (S): CB 62.670 62.670 63.670 -1.000 RESID 55 (S): H 9.679 9.679 8.952 0.727 RESID 56 (N): N 118.092 118.092 117.830 0.262 RESID 56 (N): HA 4.724 4.724 4.893 -0.169 RESID 56 (N): CA 53.583 53.583 52.451 1.132 RESID 56 (N): CB 37.883 37.883 39.753 -1.870 RESID 56 (N): H 7.992 7.992 8.014 -0.022 RESID 57 (Q): N 126.746 126.746 122.165 4.581 RESID 57 (Q): HA 4.517 4.517 4.209 0.308 RESID 57 (Q): CA 57.680 57.680 58.411 -0.731 RESID 57 (Q): CB 28.794 28.794 28.738 0.056 RESID 57 (Q): H 9.367 9.367 8.906 0.461 RESID 58 (S): N 113.148 113.148 113.999 -0.851 RESID 58 (S): HA 4.302 4.302 4.376 -0.074 RESID 58 (S): CA 60.091 60.091 60.277 -0.186 RESID 58 (S): CB 63.026 63.026 63.417 -0.391 RESID 58 (S): H 8.203 8.203 8.081 0.122 RESID 59 (Q): N 116.425 116.425 117.845 -1.420 RESID 59 (Q): HA 4.542 4.542 4.338 0.204 RESID 59 (Q): CA 56.180 56.180 55.471 0.709 RESID 59 (Q): CB 29.623 29.623 28.352 1.271 RESID 59 (Q): H 7.278 7.278 8.216 -0.938 RESID 60 (A): N 119.214 119.214 124.036 -4.822 RESID 60 (A): HA 4.904 4.904 4.373 0.531 RESID 60 (A): CA 52.361 52.361 51.340 1.021 RESID 60 (A): CB 22.074 22.074 17.648 4.426 RESID 60 (A): H 8.139 8.139 7.348 0.791 RESID 61 (K): N 120.692 120.692 121.673 -0.981 RESID 61 (K): HA 4.875 4.875 4.603 0.272 RESID 61 (K): CA 53.804 53.804 55.389 -1.585 RESID 61 (K): CB 36.105 36.105 35.973 0.132 RESID 61 (K): H 8.392 8.392 7.699 0.693 RESID 62 (V): N 118.353 118.353 122.961 -4.608 RESID 62 (V): HA 4.934 4.934 4.415 0.519 RESID 62 (V): CA 58.065 58.065 60.114 -2.049 RESID 62 (V): CB 34.564 34.564 33.878 0.686 RESID 62 (V): H 8.724 8.724 8.484 0.240 RESID 63 (S): N 119.944 119.944 124.452 -4.508 RESID 63 (S): HA 4.346 4.346 4.501 -0.155 RESID 63 (S): CA 57.530 57.530 57.148 0.382 RESID 63 (S): CB 63.859 63.859 61.718 2.141 RESID 63 (S): H 7.860 7.860 8.316 -0.456 RESID 64 (N): N 124.532 124.532 121.618 2.914 RESID 64 (N): HA 5.246 5.246 4.827 0.419 RESID 64 (N): CA 53.380 53.380 52.231 1.149 RESID 64 (N): CB 41.513 41.513 37.075 4.438 RESID 64 (N): H 9.151 9.151 7.796 1.355 RESID 65 (A): N 126.870 126.870 126.045 0.825 RESID 65 (A): HA 4.309 4.309 4.652 -0.343 RESID 65 (A): CA 52.330 52.330 53.273 -0.943 RESID 65 (A): CB 18.544 18.544 19.733 -1.189 RESID 65 (A): H 8.115 8.115 7.828 0.287 RESID 66 (S): N 116.292 116.292 114.902 1.390 RESID 66 (S): CA 62.570 62.570 58.386 4.184 RESID 66 (S): CB 63.073 63.073 63.645 -0.572 RESID 66 (S): H 8.743 8.743 8.270 0.473 RESID 67 (E): N 117.021 117.021 117.540 -0.519 RESID 67 (E): HA 4.216 4.216 4.168 0.048 RESID 67 (E): CA 58.873 58.873 58.143 0.730 RESID 67 (E): CB 29.559 29.559 29.179 0.380 RESID 67 (E): H 9.186 9.186 8.746 0.440 RESID 68 (T): N 107.110 107.110 105.617 1.493 RESID 68 (T): HA 4.796 4.796 4.648 0.148 RESID 68 (T): CA 59.162 59.162 61.102 -1.940 RESID 68 (T): CB 69.331 69.331 69.903 -0.572 RESID 68 (T): H 7.369 7.369 8.138 -0.769 RESID 69 (K): N 122.826 122.826 120.431 2.395 RESID 69 (K): HA 3.669 3.669 4.315 -0.646 RESID 69 (K): CA 58.248 58.248 56.859 1.389 RESID 69 (K): CB 33.057 33.057 33.753 -0.696 RESID 69 (K): H 6.924 6.924 7.588 -0.664 RESID 70 (G): N 111.617 111.617 105.902 5.715 RESID 70 (G): CA 44.445 44.445 45.087 -0.642 RESID 70 (G): H 7.947 7.947 8.063 -0.116 RESID 71 (L): N 120.786 120.786 117.349 3.437 RESID 71 (L): HA 4.052 4.052 4.578 -0.526 RESID 71 (L): CA 55.592 55.592 55.655 -0.063 RESID 71 (L): CB 43.108 43.108 41.763 1.345 RESID 71 (L): H 7.782 7.782 7.360 0.422 RESID 72 (V): N 107.012 107.012 114.829 -7.817 RESID 72 (V): HA 4.631 4.631 4.921 -0.290 RESID 72 (V): CA 61.518 61.518 59.623 1.895 RESID 72 (V): CB 32.751 32.751 33.482 -0.731 RESID 72 (V): H 8.972 8.972 8.295 0.677 RESID 73 (T): N 121.860 121.860 120.892 0.968 RESID 73 (T): HA 4.764 4.764 4.699 0.065 RESID 73 (T): CA 61.299 61.299 60.618 0.681 RESID 73 (T): CB 71.624 71.624 71.713 -0.089 RESID 73 (T): H 8.939 8.939 8.207 0.732 RESID 74 (G): N 114.171 114.171 108.556 5.615 RESID 74 (G): CA 46.346 46.346 43.770 2.576 RESID 74 (G): H 9.194 9.194 8.260 0.934 RESID 75 (I): N 126.338 126.338 119.396 6.942 RESID 75 (I): HA 4.117 4.117 4.344 -0.227 RESID 75 (I): CA 61.735 61.735 60.842 0.893 RESID 75 (I): CB 38.859 38.859 39.155 -0.296 RESID 75 (I): H 8.910 8.910 8.675 0.235 RESID 76 (A): N 122.268 122.268 118.677 3.591 RESID 76 (A): HA 4.391 4.391 4.667 -0.276 RESID 76 (A): CA 51.898 51.898 50.206 1.692 RESID 76 (A): CB 21.985 21.985 21.421 0.564 RESID 76 (A): H 8.410 8.410 7.664 0.746 RESID 77 (S): N 110.536 110.536 115.075 -4.539 RESID 77 (S): HA 3.998 3.998 4.229 -0.231 RESID 77 (S): CA 58.637 58.637 59.215 -0.578 RESID 77 (S): CB 64.148 64.148 64.129 0.019 RESID 77 (S): H 8.086 8.086 8.514 -0.428 RESID 78 (G): N 108.428 108.428 108.747 -0.319 RESID 78 (G): CA 44.544 44.544 44.575 -0.031 RESID 78 (G): H 8.051 8.051 8.361 -0.310 RESID 79 (N): N 116.152 116.152 119.896 -3.744 RESID 79 (N): CA 51.395 51.395 50.654 0.741 RESID 79 (N): CB 39.858 39.858 38.339 1.519 RESID 79 (N): H 8.222 8.222 8.488 -0.266 RESID 80 (P): HA 4.433 4.433 4.534 -0.101 RESID 80 (P): CA 63.499 63.499 63.009 0.490 RESID 80 (P): CB 32.002 32.002 32.574 -0.572 RESID 81 (T): N 115.077 115.077 116.246 -1.169 RESID 81 (T): HA 4.838 4.838 4.643 0.195 RESID 81 (T): CA 61.792 61.792 61.197 0.595 RESID 81 (T): CB 70.635 70.635 70.868 -0.233 RESID 81 (T): H 8.754 8.754 8.147 0.607 RESID 82 (I): N 126.538 126.538 126.715 -0.177 RESID 82 (I): CA 57.728 57.728 61.105 -3.377 RESID 82 (I): CB 36.731 36.731 38.376 -1.645 RESID 82 (I): H 8.986 8.986 8.684 0.302 RESID 83 (I): N 126.649 126.649 128.729 -2.080 RESID 83 (I): HA 4.642 4.642 4.720 -0.078 RESID 83 (I): CA 60.636 60.636 58.373 2.263 RESID 83 (I): CB 40.952 40.952 38.431 2.522 RESID 83 (I): H 8.973 8.973 8.631 0.342 RESID 84 (A): N 126.429 126.429 130.939 -4.510 RESID 84 (A): HA 4.495 4.495 5.332 -0.837 RESID 84 (A): CA 49.741 49.741 49.816 -0.075 RESID 84 (A): CB 21.444 21.444 21.769 -0.325 RESID 84 (A): H 8.423 8.423 8.793 -0.370 RESID 85 (T): N 116.628 116.628 121.873 -5.245 RESID 85 (T): HA 4.819 4.819 4.630 0.189 RESID 85 (T): CA 61.556 61.556 61.806 -0.250 RESID 85 (T): CB 71.694 71.694 70.820 0.874 RESID 85 (T): H 8.147 8.147 8.663 -0.516 RESID 86 (Y): N 127.831 127.831 127.992 -0.161 RESID 86 (Y): HA 4.601 4.601 4.640 -0.039 RESID 86 (Y): CA 57.703 57.703 58.001 -0.298 RESID 86 (Y): CB 40.488 40.488 40.853 -0.365 RESID 86 (Y): H 9.123 9.123 8.281 0.842 RESID 87 (G): N 118.193 118.193 114.994 3.199 RESID 87 (G): CA 47.004 47.004 46.448 0.556 RESID 87 (G): H 8.760 8.760 8.357 0.403 RESID 88 (S): N 121.951 121.951 119.213 2.738 RESID 88 (S): HA 4.339 4.339 4.591 -0.252 RESID 88 (S): CA 58.673 58.673 57.963 0.710 RESID 88 (S): CB 63.569 63.569 64.117 -0.548 RESID 88 (S): H 8.768 8.768 8.462 0.306 RESID 89 (V): N 124.193 124.193 122.865 1.328 RESID 89 (V): HA 4.235 4.235 4.275 -0.040 RESID 89 (V): CA 61.891 61.891 60.717 1.174 RESID 89 (V): CB 33.106 33.106 34.259 -1.153 RESID 89 (V): H 7.860 7.860 7.508 0.352 RESID 90 (S): N 118.986 118.986 119.701 -0.715 RESID 90 (S): HA 5.503 5.503 5.046 0.457 RESID 90 (S): CA 56.541 56.541 56.412 0.129 RESID 90 (S): CB 66.805 66.805 66.700 0.105 RESID 90 (S): H 8.523 8.523 8.363 0.160 RESID 91 (G): N 111.324 111.324 107.300 4.024 RESID 91 (G): CA 44.248 44.248 43.722 0.526 RESID 91 (G): H 8.961 8.961 8.429 0.532 RESID 92 (N): N 114.845 114.845 119.798 -4.953 RESID 92 (N): CA 52.858 52.858 52.276 0.582 RESID 92 (N): CB 43.278 43.278 41.338 1.940 RESID 92 (N): H 8.730 8.730 8.523 0.207 RESID 93 (T): N 114.421 114.421 120.036 -5.615 RESID 93 (T): HA 4.659 4.659 4.747 -0.088 RESID 93 (T): CA 61.877 61.877 61.144 0.733 RESID 93 (T): CB 70.809 70.809 70.954 -0.145 RESID 93 (T): H 8.917 8.917 8.699 0.218 RESID 94 (I): N 125.766 125.766 123.480 2.286 RESID 94 (I): HA 4.539 4.539 4.748 -0.209 RESID 94 (I): CA 61.434 61.434 59.666 1.768 RESID 94 (I): CB 39.229 39.229 40.260 -1.031 RESID 94 (I): H 8.012 8.012 8.677 -0.665 RESID 95 (L): N 129.200 129.200 127.554 1.646 RESID 95 (L): HA 4.679 4.679 4.942 -0.263 RESID 95 (L): CA 53.767 53.767 53.798 -0.031 RESID 95 (L): CB 45.660 45.660 45.955 -0.295 RESID 95 (L): H 8.780 8.780 7.878 0.902 RESID 96 (T): N 117.640 117.640 123.200 -5.560 RESID 96 (T): HA 4.729 4.729 4.564 0.165 RESID 96 (T): CA 62.806 62.806 62.361 0.445 RESID 96 (T): CB 70.447 70.447 68.755 1.692 RESID 96 (T): H 7.889 7.889 8.174 -0.285 RESID 97 (V): N 127.422 127.422 122.464 4.958 RESID 97 (V): CA 60.599 60.599 59.442 1.157 RESID 97 (V): CB 31.387 31.387 33.517 -2.130 RESID 97 (V): H 9.125 9.125 7.717 1.408 RESID 98 (N): N 126.554 126.554 122.468 4.086 RESID 98 (N): HA 4.820 4.820 4.795 0.025 RESID 98 (N): CA 52.751 52.751 52.371 0.380 RESID 98 (N): CB 40.805 40.805 38.789 2.016 RESID 98 (N): H 8.990 8.990 8.270 0.720 RESID 99 (K): N 122.429 122.429 121.830 0.599 RESID 99 (K): HA 4.411 4.411 4.177 0.234 RESID 99 (K): CA 56.554 56.554 56.544 0.010 RESID 99 (K): CB 33.122 33.122 31.671 1.451 RESID 99 (K): H 8.543 8.543 7.763 0.780 RESID 100 (T): N 119.080 119.080 120.763 -1.683 RESID 100 (T): HA 4.308 4.308 4.141 0.167 RESID 100 (T): CA 62.162 62.162 63.244 -1.082 RESID 100 (T): CB 69.881 69.881 69.094 0.787 RESID 100 (T): H 8.407 8.407 8.205 0.202 RESID 101 (D): N 123.942 123.942 124.762 -0.820 RESID 101 (D): HA 4.655 4.655 4.706 -0.051 RESID 101 (D): CA 54.559 54.559 54.149 0.410 RESID 101 (D): CB 41.111 41.111 42.251 -1.140 RESID 101 (D): H 8.561 8.561 8.345 0.216 N HA C CA CB H RESID 3 (I): -0.715 -0.167 ----- 0.540 -0.842 -0.330 RESID 4 (D): -1.781 0.049 ----- -0.248 0.026 -0.057 RESID 5 (I): -1.465 -0.102 ----- 1.045 -1.623 -0.261 RESID 6 (T): -2.139 -0.280 ----- 0.946 1.533 0.041 RESID 7 (V): -0.313 -0.176 ----- 1.071 -2.426 0.096 RESID 8 (S): -1.879 -0.228 ----- -0.705 1.238 -0.344 RESID 9 (A): -0.402 -0.094 ----- 0.035 0.431 0.420 RESID 10 (A): 1.637 0.385 ----- -0.342 2.264 0.297 RESID 11 (T): 0.223 0.023 ----- 0.177 -0.297 0.693 RESID 12 (L): 5.748 -1.137 ----- 1.702 -0.584 0.532 RESID 13 (S): 3.631 -0.010 ----- 0.911 -0.820 0.648 RESID 14 (S): -2.340 -0.259 ----- -0.042 -0.485 0.378 RESID 15 (I): -0.409 -0.037 ----- 0.454 0.528 0.287 RESID 16 (S): 1.870 0.069 ----- -0.441 0.138 -0.108 RESID 17 (I): 1.398 0.582 ----- -1.266 -2.272 0.176 RESID 18 (S): 1.022 ----- ----- -1.327 1.387 0.190 RESID 19 (P): ----- -0.007 ----- -1.082 2.890 ----- RESID 20 (I): 2.415 ----- ----- 1.403 -2.002 0.197 RESID 21 (N): ----- -0.518 ----- 1.372 -2.128 ----- RESID 22 (T): -2.416 0.081 ----- 0.666 -1.168 0.469 RESID 23 (N): -0.417 0.666 ----- -0.304 0.924 -0.218 RESID 24 (I): -4.979 0.246 ----- 0.292 0.868 0.095 RESID 25 (N): 2.924 0.556 ----- -1.454 -1.912 -0.070 RESID 26 (T): -4.553 ----- ----- ----- ----- -0.622 RESID 27 (T): ----- -0.221 ----- 2.536 0.171 ----- RESID 28 (V): 0.832 ----- ----- 1.298 ----- -0.290 RESID 29 (S): ----- ----- ----- 0.878 0.611 ----- RESID 30 (K): 0.249 -0.006 ----- 0.061 3.550 1.041 RESID 31 (Q): 2.834 -0.862 ----- 1.360 0.304 0.156 RESID 32 (F): 4.428 0.249 ----- 1.089 0.245 -0.576 RESID 33 (F): -5.731 1.010 ----- -0.821 -0.389 1.225 RESID 34 (A): -4.041 0.218 ----- -1.171 0.117 0.490 RESID 35 (V): 3.610 0.063 ----- 0.844 -0.178 0.278 RESID 36 (G): 4.973 ----- ----- 1.532 ----- 0.969 RESID 37 (T): -3.042 -0.033 ----- 0.861 -0.751 0.531 RESID 38 (Y): -0.498 0.135 ----- 1.181 2.311 1.364 RESID 39 (S): -1.393 -0.133 ----- 0.267 -0.227 1.134 RESID 40 (D): -0.627 0.102 ----- -2.575 -0.482 -0.660 RESID 41 (G): 1.098 ----- ----- 0.250 ----- 0.401 RESID 42 (T): 1.561 ----- ----- 2.235 -0.785 0.083 RESID 43 (K): -3.515 ----- ----- -1.389 1.858 -0.152 RESID 44 (A): -7.124 0.042 ----- -0.079 1.628 0.130 RESID 45 (D): -1.886 0.133 ----- 0.805 1.547 0.452 RESID 46 (L): 3.523 -0.359 ----- 0.009 0.036 1.322 RESID 47 (T): 6.708 0.065 ----- ----- -0.258 0.316 RESID 48 (S): -6.879 0.018 ----- 0.121 1.069 0.105 RESID 49 (S): 2.494 0.557 ----- -0.279 1.903 -0.084 RESID 50 (V): -0.830 0.665 ----- 0.621 -0.019 0.557 RESID 51 (T): -1.402 0.032 ----- 1.462 0.061 0.878 RESID 52 (W): 7.173 -0.078 ----- 0.299 -0.215 1.046 RESID 53 (S): -1.960 -0.258 ----- 0.336 0.897 1.025 RESID 54 (S): -7.240 0.395 ----- -3.458 0.035 -0.107 RESID 55 (S): 5.692 -0.027 ----- -0.576 -1.000 0.727 RESID 56 (N): 0.262 -0.169 ----- 1.132 -1.870 -0.022 RESID 57 (Q): 4.581 0.308 ----- -0.731 0.056 0.461 RESID 58 (S): -0.851 -0.074 ----- -0.186 -0.391 0.122 RESID 59 (Q): -1.420 0.204 ----- 0.709 1.271 -0.938 RESID 60 (A): -4.822 0.531 ----- 1.021 4.426 0.791 RESID 61 (K): -0.981 0.272 ----- -1.585 0.132 0.693 RESID 62 (V): -4.608 0.519 ----- -2.049 0.686 0.240 RESID 63 (S): -4.508 -0.155 ----- 0.382 2.141 -0.456 RESID 64 (N): 2.914 0.419 ----- 1.149 4.438 1.355 RESID 65 (A): 0.825 -0.343 ----- -0.943 -1.189 0.287 RESID 66 (S): 1.390 ----- ----- 4.184 -0.572 0.473 RESID 67 (E): -0.519 0.048 ----- 0.730 0.380 0.440 RESID 68 (T): 1.493 0.148 ----- -1.940 -0.572 -0.769 RESID 69 (K): 2.395 -0.646 ----- 1.389 -0.696 -0.664 RESID 70 (G): 5.715 ----- ----- -0.642 ----- -0.116 RESID 71 (L): 3.437 -0.526 ----- -0.063 1.345 0.422 RESID 72 (V): -7.817 -0.290 ----- 1.895 -0.731 0.677 RESID 73 (T): 0.968 0.065 ----- 0.681 -0.089 0.732 RESID 74 (G): 5.615 ----- ----- 2.576 ----- 0.934 RESID 75 (I): 6.942 -0.227 ----- 0.893 -0.296 0.235 RESID 76 (A): 3.591 -0.276 ----- 1.692 0.564 0.746 RESID 77 (S): -4.539 -0.231 ----- -0.578 0.019 -0.428 RESID 78 (G): -0.319 ----- ----- -0.031 ----- -0.310 RESID 79 (N): -3.744 ----- ----- 0.741 1.519 -0.266 RESID 80 (P): ----- -0.101 ----- 0.490 -0.572 ----- RESID 81 (T): -1.169 0.195 ----- 0.595 -0.233 0.607 RESID 82 (I): -0.177 ----- ----- -3.377 -1.645 0.302 RESID 83 (I): -2.080 -0.078 ----- 2.263 2.522 0.342 RESID 84 (A): -4.510 -0.837 ----- -0.075 -0.325 -0.370 RESID 85 (T): -5.245 0.189 ----- -0.250 0.874 -0.516 RESID 86 (Y): -0.161 -0.039 ----- -0.298 -0.365 0.842 RESID 87 (G): 3.199 ----- ----- 0.556 ----- 0.403 RESID 88 (S): 2.738 -0.252 ----- 0.710 -0.548 0.306 RESID 89 (V): 1.328 -0.040 ----- 1.174 -1.153 0.352 RESID 90 (S): -0.715 0.457 ----- 0.129 0.105 0.160 RESID 91 (G): 4.024 ----- ----- 0.526 ----- 0.532 RESID 92 (N): -4.953 ----- ----- 0.582 1.940 0.207 RESID 93 (T): -5.615 -0.088 ----- 0.733 -0.145 0.218 RESID 94 (I): 2.286 -0.209 ----- 1.768 -1.031 -0.665 RESID 95 (L): 1.646 -0.263 ----- -0.031 -0.295 0.902 RESID 96 (T): -5.560 0.165 ----- 0.445 1.692 -0.285 RESID 97 (V): 4.958 ----- ----- 1.157 -2.130 1.408 RESID 98 (N): 4.086 0.025 ----- 0.380 2.016 0.720 RESID 99 (K): 0.599 0.234 ----- 0.010 1.451 0.780 RESID 100 (T): -1.683 0.167 ----- -1.082 0.787 0.202 RESID 101 (D): -0.820 -0.051 ----- 0.410 -1.140 0.216 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 95 Average Difference: 0.072 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 94 Average Difference: 0.022 +/- 0.407 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: 1.227 ppm Count: 98 Average Difference: -0.298 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 91 Average Difference: -0.206 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 95 Average Difference: -0.279 +/- 0.521 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.939 0.599 RESID 2 (N): HA 4.660 4.660 4.467 0.193 RESID 2 (N): CA 53.375 53.375 54.084 -0.709 RESID 2 (N): CB 38.819 38.819 38.414 0.405 RESID 2 (N): H 8.473 8.473 8.939 -0.466 RESID 3 (I): N 120.822 120.822 118.478 2.344 RESID 3 (I): HA 4.134 4.134 4.389 -0.255 RESID 3 (I): CA 61.242 61.242 61.819 -0.577 RESID 3 (I): CB 38.795 38.795 38.709 0.086 RESID 3 (I): H 8.075 8.075 7.828 0.247 RESID 4 (D): N 124.424 124.424 123.294 1.130 RESID 4 (D): HA 4.621 4.621 4.831 -0.210 RESID 4 (D): CA 54.259 54.259 54.010 0.249 RESID 4 (D): CB 41.158 41.158 39.198 1.960 RESID 4 (D): H 8.438 8.438 8.379 0.059 RESID 5 (I): N 121.072 121.072 123.725 -2.653 RESID 5 (I): HA 4.223 4.223 4.468 -0.245 RESID 5 (I): CA 61.492 61.492 59.359 2.133 RESID 5 (I): CB 38.607 38.607 39.059 -0.452 RESID 5 (I): H 8.142 8.142 7.904 0.238 RESID 6 (T): N 118.243 118.243 121.389 -3.146 RESID 6 (T): HA 4.278 4.278 4.228 0.050 RESID 6 (T): CA 62.425 62.425 63.577 -1.152 RESID 6 (T): CB 69.891 69.891 69.327 0.564 RESID 6 (T): H 8.367 8.367 8.760 -0.393 RESID 7 (V): N 122.730 122.730 117.873 4.857 RESID 7 (V): HA 4.105 4.105 4.488 -0.383 RESID 7 (V): CA 62.314 62.314 60.657 1.657 RESID 7 (V): CB 32.653 32.653 34.135 -1.482 RESID 7 (V): H 8.095 8.095 7.929 0.166 RESID 8 (S): N 119.723 119.723 119.900 -0.177 RESID 8 (S): HA 4.390 4.390 4.816 -0.426 RESID 8 (S): CA 58.148 58.148 57.853 0.295 RESID 8 (S): CB 63.988 63.988 64.756 -0.768 RESID 8 (S): H 8.352 8.352 8.443 -0.091 RESID 9 (A): N 126.516 126.516 128.510 -1.994 RESID 9 (A): HA 4.264 4.264 4.670 -0.406 RESID 9 (A): CA 52.201 52.201 52.050 0.151 RESID 9 (A): CB 19.233 19.233 20.014 -0.781 RESID 9 (A): H 8.365 8.365 8.489 -0.124 RESID 10 (A): N 123.691 123.691 123.492 0.199 RESID 10 (A): HA 4.212 4.212 4.643 -0.431 RESID 10 (A): CA 52.361 52.361 52.507 -0.145 RESID 10 (A): CB 19.534 19.534 18.555 0.979 RESID 10 (A): H 8.342 8.342 8.564 -0.222 RESID 11 (T): N 112.866 112.866 113.610 -0.744 RESID 11 (T): HA 4.609 4.609 4.493 0.116 RESID 11 (T): CA 60.251 60.251 61.524 -1.273 RESID 11 (T): CB 71.167 71.167 69.055 2.112 RESID 11 (T): H 8.547 8.547 7.987 0.560 RESID 12 (L): N 125.987 125.987 122.060 3.927 RESID 12 (L): HA 3.428 3.428 4.475 -1.047 RESID 12 (L): CA 56.216 56.216 54.685 1.531 RESID 12 (L): CB 41.294 41.294 41.955 -0.660 RESID 12 (L): H 8.832 8.832 7.996 0.836 RESID 13 (S): N 123.347 123.347 120.444 2.903 RESID 13 (S): HA 4.556 4.556 4.557 -0.001 RESID 13 (S): CA 59.802 59.802 58.254 1.548 RESID 13 (S): CB 64.524 64.524 64.770 -0.246 RESID 13 (S): H 9.143 9.143 8.477 0.666 RESID 14 (S): N 112.067 112.067 116.180 -4.113 RESID 14 (S): HA 4.485 4.485 4.678 -0.193 RESID 14 (S): CA 57.767 57.767 57.489 0.278 RESID 14 (S): CB 64.988 64.988 65.976 -0.988 RESID 14 (S): H 7.901 7.901 7.501 0.400 RESID 15 (I): N 120.108 120.108 121.338 -1.230 RESID 15 (I): HA 4.651 4.651 4.498 0.153 RESID 15 (I): CA 60.360 60.360 59.195 1.165 RESID 15 (I): CB 42.627 42.627 41.185 1.442 RESID 15 (I): H 8.611 8.611 8.355 0.256 RESID 16 (S): N 120.978 120.978 120.177 0.801 RESID 16 (S): HA 4.880 4.880 4.901 -0.021 RESID 16 (S): CA 56.389 56.389 57.036 -0.647 RESID 16 (S): CB 65.628 65.628 65.387 0.241 RESID 16 (S): H 8.776 8.776 8.932 -0.156 RESID 17 (I): N 125.961 125.961 122.694 3.267 RESID 17 (I): HA 5.439 5.439 4.388 1.051 RESID 17 (I): CA 59.300 59.300 60.441 -1.141 RESID 17 (I): CB 39.536 39.536 41.001 -1.465 RESID 17 (I): H 8.838 8.838 8.568 0.270 RESID 18 (S): N 122.774 122.774 121.594 1.180 RESID 18 (S): CA 55.479 55.479 56.285 -0.806 RESID 18 (S): CB 65.090 65.090 63.868 1.222 RESID 18 (S): H 9.101 9.101 8.684 0.417 RESID 19 (P): HA 4.695 4.695 4.151 0.544 RESID 19 (P): CA 61.685 61.685 62.547 -0.862 RESID 19 (P): CB 34.998 34.998 32.134 2.864 RESID 20 (I): N 117.784 117.784 119.609 -1.825 RESID 20 (I): CA 61.535 61.535 60.404 1.131 RESID 20 (I): CB 39.132 39.132 41.932 -2.800 RESID 20 (I): H 8.214 8.214 7.512 0.702 RESID 21 (N): HA 4.763 4.763 5.220 -0.457 RESID 21 (N): CA 53.566 53.566 52.281 1.285 RESID 21 (N): CB 37.531 37.531 39.470 -1.939 RESID 22 (T): N 114.787 114.787 117.737 -2.950 RESID 22 (T): HA 4.572 4.572 4.613 -0.041 RESID 22 (T): CA 61.231 61.231 60.447 0.784 RESID 22 (T): CB 69.883 69.883 71.325 -1.442 RESID 22 (T): H 8.846 8.846 8.268 0.578 RESID 23 (N): N 119.957 119.957 120.702 -0.745 RESID 23 (N): HA 5.789 5.789 5.334 0.455 RESID 23 (N): CA 52.365 52.365 52.736 -0.371 RESID 23 (N): CB 41.327 41.327 40.812 0.515 RESID 23 (N): H 8.282 8.282 8.709 -0.427 RESID 24 (I): N 118.302 118.302 121.627 -3.325 RESID 24 (I): HA 4.703 4.703 4.493 0.210 RESID 24 (I): CA 59.608 59.608 59.929 -0.321 RESID 24 (I): CB 42.498 42.498 42.775 -0.277 RESID 24 (I): H 8.959 8.959 8.841 0.118 RESID 25 (N): N 122.659 122.659 121.369 1.290 RESID 25 (N): HA 5.523 5.523 4.936 0.587 RESID 25 (N): CA 51.274 51.274 51.947 -0.673 RESID 25 (N): CB 39.186 39.186 40.106 -0.920 RESID 25 (N): H 8.376 8.376 8.502 -0.126 RESID 26 (T): N 108.598 108.598 111.824 -3.226 RESID 26 (T): H 8.169 8.169 8.947 -0.778 RESID 27 (T): HA 4.227 4.227 3.961 0.266 RESID 27 (T): CA 64.696 64.696 62.946 1.750 RESID 27 (T): CB 69.914 69.914 68.821 1.093 RESID 28 (V): N 124.010 124.010 123.518 0.492 RESID 28 (V): CA 62.525 62.525 59.411 3.114 RESID 28 (V): H 7.933 7.933 7.790 0.143 RESID 29 (S): CA 58.052 58.052 57.633 0.419 RESID 29 (S): CB 65.012 65.012 63.943 1.069 RESID 30 (K): N 124.031 124.031 123.493 0.538 RESID 30 (K): HA 4.499 4.499 4.222 0.277 RESID 30 (K): CA 54.855 54.855 54.206 0.649 RESID 30 (K): CB 37.337 37.337 33.571 3.766 RESID 30 (K): H 9.362 9.362 7.994 1.368 RESID 31 (Q): N 128.579 128.579 125.343 3.236 RESID 31 (Q): HA 3.689 3.689 4.114 -0.425 RESID 31 (Q): CA 56.068 56.068 55.441 0.628 RESID 31 (Q): CB 29.300 29.300 28.439 0.861 RESID 31 (Q): H 8.720 8.720 8.444 0.276 RESID 32 (F): N 128.404 128.404 124.392 4.012 RESID 32 (F): HA 4.988 4.988 4.611 0.377 RESID 32 (F): CA 56.319 56.319 55.720 0.599 RESID 32 (F): CB 40.843 40.843 42.386 -1.543 RESID 32 (F): H 7.734 7.734 7.983 -0.249 RESID 33 (F): N 114.574 114.574 119.443 -4.869 RESID 33 (F): HA 5.519 5.519 4.862 0.657 RESID 33 (F): CA 56.219 56.219 57.216 -0.997 RESID 33 (F): CB 42.799 42.799 43.047 -0.249 RESID 33 (F): H 9.350 9.350 8.262 1.088 RESID 34 (A): N 123.237 123.237 126.667 -3.430 RESID 34 (A): HA 5.189 5.189 4.779 0.410 RESID 34 (A): CA 49.865 49.865 51.496 -1.631 RESID 34 (A): CB 21.831 21.831 21.486 0.345 RESID 34 (A): H 8.928 8.928 8.657 0.271 RESID 35 (V): N 122.872 122.872 118.684 4.188 RESID 35 (V): HA 4.657 4.657 4.646 0.011 RESID 35 (V): CA 61.179 61.179 60.183 0.996 RESID 35 (V): CB 34.218 34.218 35.164 -0.946 RESID 35 (V): H 8.943 8.943 8.614 0.329 RESID 36 (G): N 118.442 118.442 111.102 7.340 RESID 36 (G): CA 45.108 45.108 43.828 1.280 RESID 36 (G): H 9.840 9.840 8.882 0.958 RESID 37 (T): N 119.684 119.684 120.043 -0.359 RESID 37 (T): HA 5.021 5.021 5.154 -0.133 RESID 37 (T): CA 62.439 62.439 60.664 1.775 RESID 37 (T): CB 69.781 69.781 70.896 -1.115 RESID 37 (T): H 8.624 8.624 8.134 0.490 RESID 38 (Y): N 126.765 126.765 125.039 1.726 RESID 38 (Y): HA 4.995 4.995 4.765 0.230 RESID 38 (Y): CA 58.011 58.011 57.983 0.028 RESID 38 (Y): CB 40.909 40.909 39.389 1.520 RESID 38 (Y): H 9.401 9.401 8.448 0.953 RESID 39 (S): N 118.044 118.044 118.443 -0.399 RESID 39 (S): HA 4.083 4.083 4.260 -0.177 RESID 39 (S): CA 61.367 61.367 61.114 0.253 RESID 39 (S): CB 62.722 62.722 62.939 -0.217 RESID 39 (S): H 9.725 9.725 9.022 0.703 RESID 40 (D): N 119.583 119.583 118.925 0.658 RESID 40 (D): HA 4.713 4.713 4.616 0.097 RESID 40 (D): CA 52.738 52.738 54.802 -2.064 RESID 40 (D): CB 40.537 40.537 41.677 -1.140 RESID 40 (D): H 7.716 7.716 8.389 -0.673 RESID 41 (G): N 108.650 108.650 109.268 -0.618 RESID 41 (G): CA 45.276 45.276 45.017 0.259 RESID 41 (G): H 8.417 8.417 8.072 0.345 RESID 42 (T): N 113.772 113.772 113.337 0.435 RESID 42 (T): CA 62.967 62.967 60.873 2.094 RESID 42 (T): CB 71.053 71.053 71.779 -0.726 RESID 42 (T): H 7.892 7.892 7.780 0.112 RESID 43 (K): N 118.360 118.360 119.544 -1.184 RESID 43 (K): CA 54.610 54.610 55.427 -0.817 RESID 43 (K): CB 36.729 36.729 35.014 1.715 RESID 43 (K): H 8.356 8.356 8.398 -0.042 RESID 44 (A): N 121.532 121.532 128.094 -6.562 RESID 44 (A): HA 4.639 4.639 4.751 -0.112 RESID 44 (A): CA 51.411 51.411 52.097 -0.686 RESID 44 (A): CB 23.598 23.598 22.465 1.133 RESID 44 (A): H 8.890 8.890 8.904 -0.014 RESID 45 (D): N 121.587 121.587 125.430 -3.843 RESID 45 (D): HA 4.805 4.805 4.800 0.005 RESID 45 (D): CA 55.272 55.272 54.588 0.684 RESID 45 (D): CB 40.881 40.881 39.795 1.086 RESID 45 (D): H 8.961 8.961 8.599 0.362 RESID 46 (L): N 128.252 128.252 123.327 4.925 RESID 46 (L): HA 4.838 4.838 4.805 0.033 RESID 46 (L): CA 53.603 53.603 53.982 -0.379 RESID 46 (L): CB 43.920 43.920 44.169 -0.249 RESID 46 (L): H 9.214 9.214 7.736 1.478 RESID 47 (T): N 122.416 122.416 113.666 8.750 RESID 47 (T): HA 4.498 4.498 4.751 -0.253 RESID 47 (T): CB 69.413 69.413 70.027 -0.614 RESID 47 (T): H 8.986 8.986 8.722 0.264 RESID 48 (S): N 109.841 109.841 117.830 -7.989 RESID 48 (S): HA 4.477 4.477 4.451 0.026 RESID 48 (S): CA 60.134 60.134 60.160 -0.026 RESID 48 (S): CB 63.846 63.846 63.417 0.429 RESID 48 (S): H 8.735 8.735 8.117 0.618 RESID 49 (S): N 116.988 116.988 116.810 0.178 RESID 49 (S): HA 4.694 4.694 4.393 0.301 RESID 49 (S): CA 59.965 59.965 59.495 0.470 RESID 49 (S): CB 64.972 64.972 63.609 1.363 RESID 49 (S): H 8.066 8.066 8.029 0.037 RESID 50 (V): N 113.701 113.701 121.708 -8.007 RESID 50 (V): HA 4.299 4.299 3.562 0.737 RESID 50 (V): CA 61.079 61.079 63.668 -2.589 RESID 50 (V): CB 32.172 32.172 32.152 0.020 RESID 50 (V): H 7.481 7.481 7.488 -0.007 RESID 51 (T): N 116.116 116.116 120.753 -4.637 RESID 51 (T): HA 4.510 4.510 4.779 -0.269 RESID 51 (T): CA 62.575 62.575 61.200 1.375 RESID 51 (T): CB 70.008 70.008 70.149 -0.141 RESID 51 (T): H 8.998 8.998 8.328 0.670 RESID 52 (W): N 133.471 133.471 126.145 7.326 RESID 52 (W): HA 5.366 5.366 5.271 0.095 RESID 52 (W): CA 56.750 56.750 56.425 0.325 RESID 52 (W): CB 31.469 31.469 32.395 -0.926 RESID 52 (W): H 9.640 9.640 8.753 0.887 RESID 53 (S): N 116.986 116.986 118.570 -1.584 RESID 53 (S): HA 4.593 4.593 4.822 -0.229 RESID 53 (S): CA 58.025 58.025 57.809 0.216 RESID 53 (S): CB 65.888 65.888 64.992 0.896 RESID 53 (S): H 9.980 9.980 8.822 1.158 RESID 54 (S): N 112.794 112.794 123.118 -10.324 RESID 54 (S): HA 5.508 5.508 5.264 0.244 RESID 54 (S): CA 53.568 53.568 55.865 -2.297 RESID 54 (S): CB 66.245 66.245 65.379 0.867 RESID 54 (S): H 8.566 8.566 8.635 -0.069 RESID 55 (S): N 122.420 122.420 119.884 2.536 RESID 55 (S): HA 4.235 4.235 4.189 0.046 RESID 55 (S): CA 60.526 60.526 61.072 -0.546 RESID 55 (S): CB 62.670 62.670 62.905 -0.235 RESID 55 (S): H 9.679 9.679 8.267 1.412 RESID 56 (N): N 118.092 118.092 122.065 -3.973 RESID 56 (N): HA 4.724 4.724 4.685 0.039 RESID 56 (N): CA 53.583 53.583 53.209 0.374 RESID 56 (N): CB 37.883 37.883 38.197 -0.314 RESID 56 (N): H 7.992 7.992 8.586 -0.594 RESID 57 (Q): N 126.746 126.746 123.372 3.374 RESID 57 (Q): HA 4.517 4.517 4.140 0.377 RESID 57 (Q): CA 57.680 57.680 58.114 -0.434 RESID 57 (Q): CB 28.794 28.794 28.790 0.005 RESID 57 (Q): H 9.367 9.367 8.789 0.578 RESID 58 (S): N 113.148 113.148 113.017 0.131 RESID 58 (S): HA 4.302 4.302 4.313 -0.011 RESID 58 (S): CA 60.091 60.091 60.484 -0.393 RESID 58 (S): CB 63.026 63.026 63.337 -0.311 RESID 58 (S): H 8.203 8.203 8.104 0.099 RESID 59 (Q): N 116.425 116.425 117.446 -1.021 RESID 59 (Q): HA 4.542 4.542 4.514 0.028 RESID 59 (Q): CA 56.180 56.180 55.635 0.545 RESID 59 (Q): CB 29.623 29.623 28.936 0.687 RESID 59 (Q): H 7.278 7.278 7.611 -0.333 RESID 60 (A): N 119.214 119.214 124.982 -5.768 RESID 60 (A): HA 4.904 4.904 4.319 0.585 RESID 60 (A): CA 52.361 52.361 52.124 0.237 RESID 60 (A): CB 22.074 22.074 17.554 4.520 RESID 60 (A): H 8.139 8.139 7.570 0.569 RESID 61 (K): N 120.692 120.692 122.486 -1.794 RESID 61 (K): HA 4.875 4.875 4.586 0.289 RESID 61 (K): CA 53.804 53.804 55.428 -1.624 RESID 61 (K): CB 36.105 36.105 35.235 0.870 RESID 61 (K): H 8.392 8.392 8.310 0.082 RESID 62 (V): N 118.353 118.353 118.462 -0.109 RESID 62 (V): HA 4.934 4.934 4.681 0.253 RESID 62 (V): CA 58.065 58.065 59.320 -1.255 RESID 62 (V): CB 34.564 34.564 33.786 0.778 RESID 62 (V): H 8.724 8.724 8.129 0.595 RESID 63 (S): N 119.944 119.944 119.037 0.907 RESID 63 (S): HA 4.346 4.346 4.388 -0.042 RESID 63 (S): CA 57.530 57.530 57.735 -0.205 RESID 63 (S): CB 63.859 63.859 62.656 1.203 RESID 63 (S): H 7.860 7.860 8.493 -0.633 RESID 64 (N): N 124.532 124.532 118.160 6.372 RESID 64 (N): HA 5.246 5.246 4.335 0.911 RESID 64 (N): CA 53.380 53.380 53.340 0.040 RESID 64 (N): CB 41.513 41.513 36.120 5.393 RESID 64 (N): H 9.151 9.151 7.906 1.245 RESID 65 (A): N 126.870 126.870 126.156 0.714 RESID 65 (A): HA 4.309 4.309 4.322 -0.013 RESID 65 (A): CA 52.330 52.330 52.574 -0.244 RESID 65 (A): CB 18.544 18.544 19.200 -0.655 RESID 65 (A): H 8.115 8.115 7.865 0.250 RESID 66 (S): N 116.292 116.292 114.896 1.396 RESID 66 (S): CA 62.570 62.570 61.599 0.971 RESID 66 (S): CB 63.073 63.073 63.610 -0.537 RESID 66 (S): H 8.743 8.743 8.079 0.664 RESID 67 (E): N 117.021 117.021 113.465 3.556 RESID 67 (E): HA 4.216 4.216 4.342 -0.126 RESID 67 (E): CA 58.873 58.873 57.641 1.232 RESID 67 (E): CB 29.559 29.559 30.340 -0.781 RESID 67 (E): H 9.186 9.186 8.588 0.598 RESID 68 (T): N 107.110 107.110 111.995 -4.885 RESID 68 (T): HA 4.796 4.796 4.651 0.145 RESID 68 (T): CA 59.162 59.162 61.342 -2.180 RESID 68 (T): CB 69.331 69.331 68.744 0.587 RESID 68 (T): H 7.369 7.369 8.110 -0.741 RESID 69 (K): N 122.826 122.826 122.844 -0.018 RESID 69 (K): HA 3.669 3.669 3.958 -0.289 RESID 69 (K): CA 58.248 58.248 58.405 -0.157 RESID 69 (K): CB 33.057 33.057 32.340 0.717 RESID 69 (K): H 6.924 6.924 8.203 -1.279 RESID 70 (G): N 111.617 111.617 104.356 7.261 RESID 70 (G): CA 44.445 44.445 44.804 -0.359 RESID 70 (G): H 7.947 7.947 8.288 -0.341 RESID 71 (L): N 120.786 120.786 119.908 0.878 RESID 71 (L): HA 4.052 4.052 4.179 -0.127 RESID 71 (L): CA 55.592 55.592 55.017 0.576 RESID 71 (L): CB 43.108 43.108 41.557 1.551 RESID 71 (L): H 7.782 7.782 7.382 0.400 RESID 72 (V): N 107.012 107.012 124.866 -17.854 RESID 72 (V): HA 4.631 4.631 4.864 -0.233 RESID 72 (V): CA 61.518 61.518 60.124 1.394 RESID 72 (V): CB 32.751 32.751 34.135 -1.384 RESID 72 (V): H 8.972 8.972 8.089 0.883 RESID 73 (T): N 121.860 121.860 124.803 -2.943 RESID 73 (T): HA 4.764 4.764 4.854 -0.090 RESID 73 (T): CA 61.299 61.299 61.032 0.267 RESID 73 (T): CB 71.624 71.624 71.090 0.534 RESID 73 (T): H 8.939 8.939 7.889 1.050 RESID 74 (G): N 114.171 114.171 110.061 4.110 RESID 74 (G): CA 46.346 46.346 43.441 2.905 RESID 74 (G): H 9.194 9.194 7.909 1.285 RESID 75 (I): N 126.338 126.338 118.667 7.671 RESID 75 (I): HA 4.117 4.117 4.303 -0.186 RESID 75 (I): CA 61.735 61.735 60.805 0.930 RESID 75 (I): CB 38.859 38.859 38.621 0.238 RESID 75 (I): H 8.910 8.910 8.331 0.579 RESID 76 (A): N 122.268 122.268 120.333 1.935 RESID 76 (A): HA 4.391 4.391 4.560 -0.169 RESID 76 (A): CA 51.898 51.898 51.083 0.815 RESID 76 (A): CB 21.985 21.985 20.853 1.132 RESID 76 (A): H 8.410 8.410 7.555 0.855 RESID 77 (S): N 110.536 110.536 115.468 -4.932 RESID 77 (S): HA 3.998 3.998 4.669 -0.671 RESID 77 (S): CA 58.637 58.637 58.469 0.168 RESID 77 (S): CB 64.148 64.148 64.935 -0.787 RESID 77 (S): H 8.086 8.086 8.540 -0.454 RESID 78 (G): N 108.428 108.428 106.877 1.551 RESID 78 (G): CA 44.544 44.544 44.576 -0.032 RESID 78 (G): H 8.051 8.051 8.412 -0.361 RESID 79 (N): N 116.152 116.152 119.195 -3.043 RESID 79 (N): CA 51.395 51.395 50.545 0.850 RESID 79 (N): CB 39.858 39.858 38.861 0.997 RESID 79 (N): H 8.222 8.222 8.444 -0.222 RESID 80 (P): HA 4.433 4.433 4.598 -0.165 RESID 80 (P): CA 63.499 63.499 62.687 0.812 RESID 80 (P): CB 32.002 32.002 32.345 -0.343 RESID 81 (T): N 115.077 115.077 120.190 -5.113 RESID 81 (T): HA 4.838 4.838 5.095 -0.257 RESID 81 (T): CA 61.792 61.792 62.047 -0.255 RESID 81 (T): CB 70.635 70.635 70.317 0.318 RESID 81 (T): H 8.754 8.754 7.957 0.797 RESID 82 (I): N 126.538 126.538 124.282 2.256 RESID 82 (I): CA 57.728 57.728 60.420 -2.692 RESID 82 (I): CB 36.731 36.731 38.301 -1.570 RESID 82 (I): H 8.986 8.986 8.753 0.233 RESID 83 (I): N 126.649 126.649 127.905 -1.256 RESID 83 (I): HA 4.642 4.642 4.644 -0.002 RESID 83 (I): CA 60.636 60.636 58.275 2.361 RESID 83 (I): CB 40.952 40.952 39.245 1.707 RESID 83 (I): H 8.973 8.973 8.512 0.461 RESID 84 (A): N 126.429 126.429 127.931 -1.502 RESID 84 (A): HA 4.495 4.495 5.084 -0.589 RESID 84 (A): CA 49.741 49.741 49.788 -0.047 RESID 84 (A): CB 21.444 21.444 21.843 -0.399 RESID 84 (A): H 8.423 8.423 8.395 0.028 RESID 85 (T): N 116.628 116.628 120.963 -4.335 RESID 85 (T): HA 4.819 4.819 4.604 0.215 RESID 85 (T): CA 61.556 61.556 61.689 -0.133 RESID 85 (T): CB 71.694 71.694 70.724 0.970 RESID 85 (T): H 8.147 8.147 8.683 -0.536 RESID 86 (Y): N 127.831 127.831 128.099 -0.268 RESID 86 (Y): HA 4.601 4.601 4.666 -0.065 RESID 86 (Y): CA 57.703 57.703 57.919 -0.216 RESID 86 (Y): CB 40.488 40.488 40.535 -0.047 RESID 86 (Y): H 9.123 9.123 8.187 0.936 RESID 87 (G): N 118.193 118.193 115.703 2.490 RESID 87 (G): CA 47.004 47.004 46.187 0.817 RESID 87 (G): H 8.760 8.760 8.344 0.416 RESID 88 (S): N 121.951 121.951 119.558 2.393 RESID 88 (S): HA 4.339 4.339 4.647 -0.308 RESID 88 (S): CA 58.673 58.673 58.117 0.556 RESID 88 (S): CB 63.569 63.569 64.297 -0.728 RESID 88 (S): H 8.768 8.768 8.483 0.285 RESID 89 (V): N 124.193 124.193 121.292 2.901 RESID 89 (V): HA 4.235 4.235 4.315 -0.080 RESID 89 (V): CA 61.891 61.891 60.912 0.979 RESID 89 (V): CB 33.106 33.106 34.679 -1.573 RESID 89 (V): H 7.860 7.860 7.244 0.616 RESID 90 (S): N 118.986 118.986 119.603 -0.617 RESID 90 (S): HA 5.503 5.503 5.171 0.332 RESID 90 (S): CA 56.541 56.541 56.584 -0.043 RESID 90 (S): CB 66.805 66.805 66.949 -0.144 RESID 90 (S): H 8.523 8.523 8.309 0.214 RESID 91 (G): N 111.324 111.324 107.343 3.981 RESID 91 (G): CA 44.248 44.248 43.755 0.493 RESID 91 (G): H 8.961 8.961 8.510 0.451 RESID 92 (N): N 114.845 114.845 116.305 -1.460 RESID 92 (N): CA 52.858 52.858 52.697 0.161 RESID 92 (N): CB 43.278 43.278 42.095 1.183 RESID 92 (N): H 8.730 8.730 8.161 0.569 RESID 93 (T): N 114.421 114.421 115.547 -1.126 RESID 93 (T): HA 4.659 4.659 4.662 -0.003 RESID 93 (T): CA 61.877 61.877 61.207 0.670 RESID 93 (T): CB 70.809 70.809 71.995 -1.186 RESID 93 (T): H 8.917 8.917 8.755 0.162 RESID 94 (I): N 125.766 125.766 121.998 3.768 RESID 94 (I): HA 4.539 4.539 4.676 -0.137 RESID 94 (I): CA 61.434 61.434 60.204 1.230 RESID 94 (I): CB 39.229 39.229 39.301 -0.072 RESID 94 (I): H 8.012 8.012 8.496 -0.484 RESID 95 (L): N 129.200 129.200 128.902 0.298 RESID 95 (L): HA 4.679 4.679 5.307 -0.628 RESID 95 (L): CA 53.767 53.767 53.255 0.512 RESID 95 (L): CB 45.660 45.660 46.471 -0.811 RESID 95 (L): H 8.780 8.780 8.000 0.780 RESID 96 (T): N 117.640 117.640 122.919 -5.279 RESID 96 (T): HA 4.729 4.729 5.072 -0.343 RESID 96 (T): CA 62.806 62.806 61.380 1.426 RESID 96 (T): CB 70.447 70.447 68.694 1.753 RESID 96 (T): H 7.889 7.889 8.213 -0.324 RESID 97 (V): N 127.422 127.422 123.041 4.381 RESID 97 (V): CA 60.599 60.599 59.536 1.063 RESID 97 (V): CB 31.387 31.387 34.056 -2.669 RESID 97 (V): H 9.125 9.125 8.436 0.689 RESID 98 (N): N 126.554 126.554 124.656 1.898 RESID 98 (N): HA 4.820 4.820 4.810 0.010 RESID 98 (N): CA 52.751 52.751 52.450 0.301 RESID 98 (N): CB 40.805 40.805 38.418 2.387 RESID 98 (N): H 8.990 8.990 8.261 0.729 RESID 99 (K): N 122.429 122.429 122.916 -0.487 RESID 99 (K): HA 4.411 4.411 4.212 0.199 RESID 99 (K): CA 56.554 56.554 57.059 -0.505 RESID 99 (K): CB 33.122 33.122 31.345 1.777 RESID 99 (K): H 8.543 8.543 7.521 1.022 RESID 100 (T): N 119.080 119.080 119.472 -0.392 RESID 100 (T): HA 4.308 4.308 4.313 -0.005 RESID 100 (T): CA 62.162 62.162 64.099 -1.937 RESID 100 (T): CB 69.881 69.881 69.382 0.499 RESID 100 (T): H 8.407 8.407 8.224 0.183 RESID 101 (D): N 123.942 123.942 121.821 2.121 RESID 101 (D): HA 4.655 4.655 4.746 -0.091 RESID 101 (D): CA 54.559 54.559 53.869 0.690 RESID 101 (D): CB 41.111 41.111 42.094 -0.983 RESID 101 (D): H 8.561 8.561 8.299 0.262 N HA C CA CB H RESID 3 (I): 2.344 -0.255 ----- -0.577 0.086 0.247 RESID 4 (D): 1.130 -0.210 ----- 0.249 1.960 0.059 RESID 5 (I): -2.653 -0.245 ----- 2.133 -0.452 0.238 RESID 6 (T): -3.146 0.050 ----- -1.152 0.564 -0.393 RESID 7 (V): 4.857 -0.383 ----- 1.657 -1.482 0.166 RESID 8 (S): -0.177 -0.426 ----- 0.295 -0.768 -0.091 RESID 9 (A): -1.994 -0.406 ----- 0.151 -0.781 -0.124 RESID 10 (A): 0.199 -0.431 ----- -0.145 0.979 -0.222 RESID 11 (T): -0.744 0.116 ----- -1.273 2.112 0.560 RESID 12 (L): 3.927 -1.047 ----- 1.531 -0.660 0.836 RESID 13 (S): 2.903 -0.001 ----- 1.548 -0.246 0.666 RESID 14 (S): -4.113 -0.193 ----- 0.278 -0.988 0.400 RESID 15 (I): -1.230 0.153 ----- 1.165 1.442 0.256 RESID 16 (S): 0.801 -0.021 ----- -0.647 0.241 -0.156 RESID 17 (I): 3.267 1.051 ----- -1.141 -1.465 0.270 RESID 18 (S): 1.180 ----- ----- -0.806 1.222 0.417 RESID 19 (P): ----- 0.544 ----- -0.862 2.864 ----- RESID 20 (I): -1.825 ----- ----- 1.131 -2.800 0.702 RESID 21 (N): ----- -0.457 ----- 1.285 -1.939 ----- RESID 22 (T): -2.950 -0.041 ----- 0.784 -1.442 0.578 RESID 23 (N): -0.745 0.455 ----- -0.371 0.515 -0.427 RESID 24 (I): -3.325 0.210 ----- -0.321 -0.277 0.118 RESID 25 (N): 1.290 0.587 ----- -0.673 -0.920 -0.126 RESID 26 (T): -3.226 ----- ----- ----- ----- -0.778 RESID 27 (T): ----- 0.266 ----- 1.750 1.093 ----- RESID 28 (V): 0.492 ----- ----- 3.114 ----- 0.143 RESID 29 (S): ----- ----- ----- 0.419 1.069 ----- RESID 30 (K): 0.538 0.277 ----- 0.649 3.766 1.368 RESID 31 (Q): 3.236 -0.425 ----- 0.628 0.861 0.276 RESID 32 (F): 4.012 0.377 ----- 0.599 -1.543 -0.249 RESID 33 (F): -4.869 0.657 ----- -0.997 -0.249 1.088 RESID 34 (A): -3.430 0.410 ----- -1.631 0.345 0.271 RESID 35 (V): 4.188 0.011 ----- 0.996 -0.946 0.329 RESID 36 (G): 7.340 ----- ----- 1.280 ----- 0.958 RESID 37 (T): -0.359 -0.133 ----- 1.775 -1.115 0.490 RESID 38 (Y): 1.726 0.230 ----- 0.028 1.520 0.953 RESID 39 (S): -0.399 -0.177 ----- 0.253 -0.217 0.703 RESID 40 (D): 0.658 0.097 ----- -2.064 -1.140 -0.673 RESID 41 (G): -0.618 ----- ----- 0.259 ----- 0.345 RESID 42 (T): 0.435 ----- ----- 2.094 -0.726 0.112 RESID 43 (K): -1.184 ----- ----- -0.817 1.715 -0.042 RESID 44 (A): -6.562 -0.112 ----- -0.686 1.133 -0.014 RESID 45 (D): -3.843 0.005 ----- 0.684 1.086 0.362 RESID 46 (L): 4.925 0.033 ----- -0.379 -0.249 1.478 RESID 47 (T): 8.750 -0.253 ----- ----- -0.614 0.264 RESID 48 (S): -7.989 0.026 ----- -0.026 0.429 0.618 RESID 49 (S): 0.178 0.301 ----- 0.470 1.363 0.037 RESID 50 (V): -8.007 0.737 ----- -2.589 0.020 -0.007 RESID 51 (T): -4.637 -0.269 ----- 1.375 -0.141 0.670 RESID 52 (W): 7.326 0.095 ----- 0.325 -0.926 0.887 RESID 53 (S): -1.584 -0.229 ----- 0.216 0.896 1.158 RESID 54 (S): -10.324 0.244 ----- -2.297 0.867 -0.069 RESID 55 (S): 2.536 0.046 ----- -0.546 -0.235 1.412 RESID 56 (N): -3.973 0.039 ----- 0.374 -0.314 -0.594 RESID 57 (Q): 3.374 0.377 ----- -0.434 0.005 0.578 RESID 58 (S): 0.131 -0.011 ----- -0.393 -0.311 0.099 RESID 59 (Q): -1.021 0.028 ----- 0.545 0.687 -0.333 RESID 60 (A): -5.768 0.585 ----- 0.237 4.520 0.569 RESID 61 (K): -1.794 0.289 ----- -1.624 0.870 0.082 RESID 62 (V): -0.109 0.253 ----- -1.255 0.778 0.595 RESID 63 (S): 0.907 -0.042 ----- -0.205 1.203 -0.633 RESID 64 (N): 6.372 0.911 ----- 0.040 5.393 1.245 RESID 65 (A): 0.714 -0.013 ----- -0.244 -0.655 0.250 RESID 66 (S): 1.396 ----- ----- 0.971 -0.537 0.664 RESID 67 (E): 3.556 -0.126 ----- 1.232 -0.781 0.598 RESID 68 (T): -4.885 0.145 ----- -2.180 0.587 -0.741 RESID 69 (K): -0.018 -0.289 ----- -0.157 0.717 -1.279 RESID 70 (G): 7.261 ----- ----- -0.359 ----- -0.341 RESID 71 (L): 0.878 -0.127 ----- 0.576 1.551 0.400 RESID 72 (V): -17.854 -0.233 ----- 1.394 -1.384 0.883 RESID 73 (T): -2.943 -0.090 ----- 0.267 0.534 1.050 RESID 74 (G): 4.110 ----- ----- 2.905 ----- 1.285 RESID 75 (I): 7.671 -0.186 ----- 0.930 0.238 0.579 RESID 76 (A): 1.935 -0.169 ----- 0.815 1.132 0.855 RESID 77 (S): -4.932 -0.671 ----- 0.168 -0.787 -0.454 RESID 78 (G): 1.551 ----- ----- -0.032 ----- -0.361 RESID 79 (N): -3.043 ----- ----- 0.850 0.997 -0.222 RESID 80 (P): ----- -0.165 ----- 0.812 -0.343 ----- RESID 81 (T): -5.113 -0.257 ----- -0.255 0.318 0.797 RESID 82 (I): 2.256 ----- ----- -2.692 -1.570 0.233 RESID 83 (I): -1.256 -0.002 ----- 2.361 1.707 0.461 RESID 84 (A): -1.502 -0.589 ----- -0.047 -0.399 0.028 RESID 85 (T): -4.335 0.215 ----- -0.133 0.970 -0.536 RESID 86 (Y): -0.268 -0.065 ----- -0.216 -0.047 0.936 RESID 87 (G): 2.490 ----- ----- 0.817 ----- 0.416 RESID 88 (S): 2.393 -0.308 ----- 0.556 -0.728 0.285 RESID 89 (V): 2.901 -0.080 ----- 0.979 -1.573 0.616 RESID 90 (S): -0.617 0.332 ----- -0.043 -0.144 0.214 RESID 91 (G): 3.981 ----- ----- 0.493 ----- 0.451 RESID 92 (N): -1.460 ----- ----- 0.161 1.183 0.569 RESID 93 (T): -1.126 -0.003 ----- 0.670 -1.186 0.162 RESID 94 (I): 3.768 -0.137 ----- 1.230 -0.072 -0.484 RESID 95 (L): 0.298 -0.628 ----- 0.512 -0.811 0.780 RESID 96 (T): -5.279 -0.343 ----- 1.426 1.753 -0.324 RESID 97 (V): 4.381 ----- ----- 1.063 -2.669 0.689 RESID 98 (N): 1.898 0.010 ----- 0.301 2.387 0.729 RESID 99 (K): -0.487 0.199 ----- -0.505 1.777 1.022 RESID 100 (T): -0.392 -0.005 ----- -1.937 0.499 0.183 RESID 101 (D): 2.121 -0.091 ----- 0.690 -0.983 0.262 DATA CS_STAT_INFO N RMS: 4.059 ppm Count: 95 Average Difference: 0.136 +/- 4.078 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 94 Average Difference: 0.016 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 98 Average Difference: -0.195 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 91 Average Difference: -0.228 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 95 Average Difference: -0.293 +/- 0.546 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 120.150 -0.612 RESID 2 (N): HA 4.660 4.660 4.920 -0.260 RESID 2 (N): CA 53.375 53.375 52.875 0.500 RESID 2 (N): CB 38.819 38.819 39.312 -0.493 RESID 2 (N): H 8.473 8.473 8.267 0.206 RESID 3 (I): N 120.822 120.822 116.776 4.046 RESID 3 (I): HA 4.134 4.134 4.356 -0.222 RESID 3 (I): CA 61.242 61.242 60.989 0.253 RESID 3 (I): CB 38.795 38.795 38.491 0.304 RESID 3 (I): H 8.075 8.075 8.243 -0.168 RESID 4 (D): N 124.424 124.424 117.919 6.505 RESID 4 (D): HA 4.621 4.621 4.387 0.234 RESID 4 (D): CA 54.259 54.259 54.511 -0.252 RESID 4 (D): CB 41.158 41.158 39.371 1.787 RESID 4 (D): H 8.438 8.438 8.393 0.045 RESID 5 (I): N 121.072 121.072 112.877 8.195 RESID 5 (I): HA 4.223 4.223 3.991 0.232 RESID 5 (I): CA 61.492 61.492 63.153 -1.661 RESID 5 (I): CB 38.607 38.607 38.071 0.536 RESID 5 (I): H 8.142 8.142 8.022 0.120 RESID 6 (T): N 118.243 118.243 113.514 4.729 RESID 6 (T): HA 4.278 4.278 4.437 -0.159 RESID 6 (T): CA 62.425 62.425 61.210 1.215 RESID 6 (T): CB 69.891 69.891 69.287 0.604 RESID 6 (T): H 8.367 8.367 7.531 0.836 RESID 7 (V): N 122.730 122.730 124.302 -1.572 RESID 7 (V): HA 4.105 4.105 4.303 -0.198 RESID 7 (V): CA 62.314 62.314 62.600 -0.286 RESID 7 (V): CB 32.653 32.653 33.619 -0.966 RESID 7 (V): H 8.095 8.095 8.298 -0.203 RESID 8 (S): N 119.723 119.723 123.425 -3.702 RESID 8 (S): HA 4.390 4.390 4.461 -0.071 RESID 8 (S): CA 58.148 58.148 58.410 -0.262 RESID 8 (S): CB 63.988 63.988 63.395 0.593 RESID 8 (S): H 8.352 8.352 8.895 -0.543 RESID 9 (A): N 126.516 126.516 122.007 4.509 RESID 9 (A): HA 4.264 4.264 3.957 0.307 RESID 9 (A): CA 52.201 52.201 52.965 -0.764 RESID 9 (A): CB 19.233 19.233 17.692 1.541 RESID 9 (A): H 8.365 8.365 8.149 0.216 RESID 10 (A): N 123.691 123.691 118.572 5.119 RESID 10 (A): HA 4.212 4.212 4.408 -0.196 RESID 10 (A): CA 52.361 52.361 52.179 0.182 RESID 10 (A): CB 19.534 19.534 19.649 -0.115 RESID 10 (A): H 8.342 8.342 7.750 0.592 RESID 11 (T): N 112.866 112.866 113.163 -0.297 RESID 11 (T): HA 4.609 4.609 4.395 0.214 RESID 11 (T): CA 60.251 60.251 61.794 -1.543 RESID 11 (T): CB 71.167 71.167 69.382 1.785 RESID 11 (T): H 8.547 8.547 7.686 0.861 RESID 12 (L): N 125.987 125.987 122.504 3.483 RESID 12 (L): HA 3.428 3.428 3.926 -0.498 RESID 12 (L): CA 56.216 56.216 55.052 1.164 RESID 12 (L): CB 41.294 41.294 41.110 0.184 RESID 12 (L): H 8.832 8.832 7.856 0.976 RESID 13 (S): N 123.347 123.347 119.782 3.565 RESID 13 (S): HA 4.556 4.556 4.577 -0.021 RESID 13 (S): CA 59.802 59.802 58.591 1.211 RESID 13 (S): CB 64.524 64.524 64.706 -0.182 RESID 13 (S): H 9.143 9.143 8.591 0.552 RESID 14 (S): N 112.067 112.067 114.308 -2.241 RESID 14 (S): HA 4.485 4.485 4.630 -0.145 RESID 14 (S): CA 57.767 57.767 57.507 0.260 RESID 14 (S): CB 64.988 64.988 64.270 0.718 RESID 14 (S): H 7.901 7.901 7.521 0.380 RESID 15 (I): N 120.108 120.108 121.294 -1.186 RESID 15 (I): HA 4.651 4.651 4.467 0.184 RESID 15 (I): CA 60.360 60.360 60.048 0.312 RESID 15 (I): CB 42.627 42.627 41.894 0.733 RESID 15 (I): H 8.611 8.611 8.386 0.225 RESID 16 (S): N 120.978 120.978 120.191 0.787 RESID 16 (S): HA 4.880 4.880 4.879 0.001 RESID 16 (S): CA 56.389 56.389 57.095 -0.706 RESID 16 (S): CB 65.628 65.628 65.236 0.392 RESID 16 (S): H 8.776 8.776 8.777 -0.001 RESID 17 (I): N 125.961 125.961 124.775 1.186 RESID 17 (I): HA 5.439 5.439 4.607 0.832 RESID 17 (I): CA 59.300 59.300 59.977 -0.677 RESID 17 (I): CB 39.536 39.536 41.212 -1.676 RESID 17 (I): H 8.838 8.838 8.698 0.140 RESID 18 (S): N 122.774 122.774 122.948 -0.174 RESID 18 (S): CA 55.479 55.479 55.641 -0.162 RESID 18 (S): CB 65.090 65.090 64.196 0.894 RESID 18 (S): H 9.101 9.101 8.940 0.161 RESID 19 (P): HA 4.695 4.695 4.770 -0.075 RESID 19 (P): CA 61.685 61.685 62.580 -0.895 RESID 19 (P): CB 34.998 34.998 32.496 2.502 RESID 20 (I): N 117.784 117.784 120.080 -2.296 RESID 20 (I): CA 61.535 61.535 59.867 1.667 RESID 20 (I): CB 39.132 39.132 41.441 -2.309 RESID 20 (I): H 8.214 8.214 8.143 0.071 RESID 21 (N): HA 4.763 4.763 5.115 -0.352 RESID 21 (N): CA 53.566 53.566 53.043 0.523 RESID 21 (N): CB 37.531 37.531 39.202 -1.671 RESID 22 (T): N 114.787 114.787 118.228 -3.441 RESID 22 (T): HA 4.572 4.572 4.584 -0.012 RESID 22 (T): CA 61.231 61.231 60.785 0.446 RESID 22 (T): CB 69.883 69.883 71.487 -1.604 RESID 22 (T): H 8.846 8.846 8.276 0.570 RESID 23 (N): N 119.957 119.957 120.252 -0.295 RESID 23 (N): HA 5.789 5.789 5.256 0.533 RESID 23 (N): CA 52.365 52.365 52.531 -0.166 RESID 23 (N): CB 41.327 41.327 41.183 0.144 RESID 23 (N): H 8.282 8.282 8.532 -0.250 RESID 24 (I): N 118.302 118.302 122.016 -3.714 RESID 24 (I): HA 4.703 4.703 4.406 0.297 RESID 24 (I): CA 59.608 59.608 59.413 0.195 RESID 24 (I): CB 42.498 42.498 41.862 0.636 RESID 24 (I): H 8.959 8.959 8.867 0.092 RESID 25 (N): N 122.659 122.659 120.448 2.211 RESID 25 (N): HA 5.523 5.523 4.946 0.577 RESID 25 (N): CA 51.274 51.274 52.343 -1.069 RESID 25 (N): CB 39.186 39.186 40.866 -1.680 RESID 25 (N): H 8.376 8.376 8.579 -0.203 RESID 26 (T): N 108.598 108.598 113.198 -4.600 RESID 26 (T): H 8.169 8.169 8.749 -0.580 RESID 27 (T): HA 4.227 4.227 4.384 -0.157 RESID 27 (T): CA 64.696 64.696 62.709 1.987 RESID 27 (T): CB 69.914 69.914 69.479 0.435 RESID 28 (V): N 124.010 124.010 126.131 -2.121 RESID 28 (V): CA 62.525 62.525 61.119 1.406 RESID 28 (V): H 7.933 7.933 7.890 0.043 RESID 29 (S): CA 58.052 58.052 57.318 0.734 RESID 29 (S): CB 65.012 65.012 64.207 0.805 RESID 30 (K): N 124.031 124.031 124.388 -0.357 RESID 30 (K): HA 4.499 4.499 4.558 -0.059 RESID 30 (K): CA 54.855 54.855 55.059 -0.204 RESID 30 (K): CB 37.337 37.337 33.567 3.770 RESID 30 (K): H 9.362 9.362 8.542 0.820 RESID 31 (Q): N 128.579 128.579 126.230 2.349 RESID 31 (Q): HA 3.689 3.689 4.572 -0.883 RESID 31 (Q): CA 56.068 56.068 54.807 1.261 RESID 31 (Q): CB 29.300 29.300 29.597 -0.297 RESID 31 (Q): H 8.720 8.720 8.716 0.004 RESID 32 (F): N 128.404 128.404 124.059 4.345 RESID 32 (F): HA 4.988 4.988 4.960 0.028 RESID 32 (F): CA 56.319 56.319 55.939 0.380 RESID 32 (F): CB 40.843 40.843 40.519 0.324 RESID 32 (F): H 7.734 7.734 8.221 -0.487 RESID 33 (F): N 114.574 114.574 119.729 -5.155 RESID 33 (F): HA 5.519 5.519 4.494 1.025 RESID 33 (F): CA 56.219 56.219 57.163 -0.944 RESID 33 (F): CB 42.799 42.799 43.126 -0.327 RESID 33 (F): H 9.350 9.350 8.169 1.181 RESID 34 (A): N 123.237 123.237 127.187 -3.950 RESID 34 (A): HA 5.189 5.189 4.900 0.289 RESID 34 (A): CA 49.865 49.865 51.027 -1.162 RESID 34 (A): CB 21.831 21.831 21.688 0.143 RESID 34 (A): H 8.928 8.928 8.269 0.659 RESID 35 (V): N 122.872 122.872 118.225 4.647 RESID 35 (V): HA 4.657 4.657 4.657 0.000 RESID 35 (V): CA 61.179 61.179 59.357 1.822 RESID 35 (V): CB 34.218 34.218 34.747 -0.529 RESID 35 (V): H 8.943 8.943 8.720 0.223 RESID 36 (G): N 118.442 118.442 112.180 6.262 RESID 36 (G): CA 45.108 45.108 43.993 1.115 RESID 36 (G): H 9.840 9.840 8.881 0.959 RESID 37 (T): N 119.684 119.684 119.896 -0.212 RESID 37 (T): HA 5.021 5.021 5.382 -0.361 RESID 37 (T): CA 62.439 62.439 60.283 2.156 RESID 37 (T): CB 69.781 69.781 69.785 -0.004 RESID 37 (T): H 8.624 8.624 8.100 0.524 RESID 38 (Y): N 126.765 126.765 125.724 1.041 RESID 38 (Y): HA 4.995 4.995 4.458 0.537 RESID 38 (Y): CA 58.011 58.011 57.642 0.369 RESID 38 (Y): CB 40.909 40.909 39.085 1.824 RESID 38 (Y): H 9.401 9.401 8.440 0.961 RESID 39 (S): N 118.044 118.044 119.966 -1.922 RESID 39 (S): HA 4.083 4.083 4.198 -0.115 RESID 39 (S): CA 61.367 61.367 60.895 0.472 RESID 39 (S): CB 62.722 62.722 63.136 -0.414 RESID 39 (S): H 9.725 9.725 8.336 1.389 RESID 40 (D): N 119.583 119.583 120.564 -0.981 RESID 40 (D): HA 4.713 4.713 4.681 0.032 RESID 40 (D): CA 52.738 52.738 55.016 -2.278 RESID 40 (D): CB 40.537 40.537 41.009 -0.472 RESID 40 (D): H 7.716 7.716 8.261 -0.545 RESID 41 (G): N 108.650 108.650 108.682 -0.032 RESID 41 (G): CA 45.276 45.276 45.212 0.064 RESID 41 (G): H 8.417 8.417 8.020 0.397 RESID 42 (T): N 113.772 113.772 113.153 0.619 RESID 42 (T): CA 62.967 62.967 60.903 2.064 RESID 42 (T): CB 71.053 71.053 71.789 -0.736 RESID 42 (T): H 7.892 7.892 7.742 0.150 RESID 43 (K): N 118.360 118.360 121.549 -3.189 RESID 43 (K): CA 54.610 54.610 55.684 -1.074 RESID 43 (K): CB 36.729 36.729 35.316 1.413 RESID 43 (K): H 8.356 8.356 8.396 -0.040 RESID 44 (A): N 121.532 121.532 128.380 -6.848 RESID 44 (A): HA 4.639 4.639 4.542 0.097 RESID 44 (A): CA 51.411 51.411 51.825 -0.414 RESID 44 (A): CB 23.598 23.598 21.861 1.737 RESID 44 (A): H 8.890 8.890 8.770 0.120 RESID 45 (D): N 121.587 121.587 124.393 -2.806 RESID 45 (D): HA 4.805 4.805 4.729 0.076 RESID 45 (D): CA 55.272 55.272 55.156 0.117 RESID 45 (D): CB 40.881 40.881 39.913 0.968 RESID 45 (D): H 8.961 8.961 8.544 0.417 RESID 46 (L): N 128.252 128.252 124.110 4.142 RESID 46 (L): HA 4.838 4.838 5.003 -0.165 RESID 46 (L): CA 53.603 53.603 53.700 -0.097 RESID 46 (L): CB 43.920 43.920 44.067 -0.147 RESID 46 (L): H 9.214 9.214 7.676 1.538 RESID 47 (T): N 122.416 122.416 114.116 8.300 RESID 47 (T): HA 4.498 4.498 4.495 0.003 RESID 47 (T): CB 69.413 69.413 70.347 -0.934 RESID 47 (T): H 8.986 8.986 8.771 0.215 RESID 48 (S): N 109.841 109.841 116.927 -7.086 RESID 48 (S): HA 4.477 4.477 4.341 0.136 RESID 48 (S): CA 60.134 60.134 60.134 0.000 RESID 48 (S): CB 63.846 63.846 63.178 0.668 RESID 48 (S): H 8.735 8.735 8.152 0.583 RESID 49 (S): N 116.988 116.988 115.207 1.781 RESID 49 (S): HA 4.694 4.694 4.283 0.411 RESID 49 (S): CA 59.965 59.965 59.646 0.319 RESID 49 (S): CB 64.972 64.972 62.921 2.051 RESID 49 (S): H 8.066 8.066 8.114 -0.048 RESID 50 (V): N 113.701 113.701 120.285 -6.584 RESID 50 (V): HA 4.299 4.299 3.803 0.496 RESID 50 (V): CA 61.079 61.079 61.793 -0.714 RESID 50 (V): CB 32.172 32.172 32.468 -0.296 RESID 50 (V): H 7.481 7.481 6.731 0.750 RESID 51 (T): N 116.116 116.116 124.381 -8.265 RESID 51 (T): HA 4.510 4.510 4.358 0.152 RESID 51 (T): CA 62.575 62.575 60.829 1.746 RESID 51 (T): CB 70.008 70.008 69.806 0.202 RESID 51 (T): H 8.998 8.998 8.243 0.755 RESID 52 (W): N 133.471 133.471 125.802 7.669 RESID 52 (W): HA 5.366 5.366 5.407 -0.041 RESID 52 (W): CA 56.750 56.750 56.333 0.417 RESID 52 (W): CB 31.469 31.469 31.723 -0.254 RESID 52 (W): H 9.640 9.640 8.519 1.121 RESID 53 (S): N 116.986 116.986 118.524 -1.538 RESID 53 (S): HA 4.593 4.593 4.868 -0.275 RESID 53 (S): CA 58.025 58.025 58.249 -0.224 RESID 53 (S): CB 65.888 65.888 65.696 0.192 RESID 53 (S): H 9.980 9.980 8.864 1.116 RESID 54 (S): N 112.794 112.794 119.856 -7.062 RESID 54 (S): HA 5.508 5.508 5.346 0.162 RESID 54 (S): CA 53.568 53.568 55.900 -2.332 RESID 54 (S): CB 66.245 66.245 64.936 1.309 RESID 54 (S): H 8.566 8.566 8.636 -0.070 RESID 55 (S): N 122.420 122.420 118.996 3.424 RESID 55 (S): HA 4.235 4.235 4.314 -0.079 RESID 55 (S): CA 60.526 60.526 60.773 -0.246 RESID 55 (S): CB 62.670 62.670 63.583 -0.913 RESID 55 (S): H 9.679 9.679 8.847 0.832 RESID 56 (N): N 118.092 118.092 118.603 -0.511 RESID 56 (N): HA 4.724 4.724 4.819 -0.095 RESID 56 (N): CA 53.583 53.583 53.081 0.502 RESID 56 (N): CB 37.883 37.883 39.301 -1.418 RESID 56 (N): H 7.992 7.992 8.141 -0.149 RESID 57 (Q): N 126.746 126.746 122.115 4.631 RESID 57 (Q): HA 4.517 4.517 4.171 0.346 RESID 57 (Q): CA 57.680 57.680 58.703 -1.023 RESID 57 (Q): CB 28.794 28.794 28.773 0.021 RESID 57 (Q): H 9.367 9.367 8.771 0.596 RESID 58 (S): N 113.148 113.148 114.611 -1.463 RESID 58 (S): HA 4.302 4.302 4.255 0.047 RESID 58 (S): CA 60.091 60.091 60.929 -0.838 RESID 58 (S): CB 63.026 63.026 63.144 -0.118 RESID 58 (S): H 8.203 8.203 8.208 -0.005 RESID 59 (Q): N 116.425 116.425 117.116 -0.691 RESID 59 (Q): HA 4.542 4.542 4.325 0.217 RESID 59 (Q): CA 56.180 56.180 55.968 0.212 RESID 59 (Q): CB 29.623 29.623 28.115 1.508 RESID 59 (Q): H 7.278 7.278 8.435 -1.157 RESID 60 (A): N 119.214 119.214 124.152 -4.938 RESID 60 (A): HA 4.904 4.904 4.349 0.555 RESID 60 (A): CA 52.361 52.361 51.669 0.692 RESID 60 (A): CB 22.074 22.074 17.472 4.602 RESID 60 (A): H 8.139 8.139 7.112 1.027 RESID 61 (K): N 120.692 120.692 121.026 -0.334 RESID 61 (K): HA 4.875 4.875 4.642 0.233 RESID 61 (K): CA 53.804 53.804 55.346 -1.542 RESID 61 (K): CB 36.105 36.105 35.515 0.590 RESID 61 (K): H 8.392 8.392 7.863 0.529 RESID 62 (V): N 118.353 118.353 118.614 -0.261 RESID 62 (V): HA 4.934 4.934 4.571 0.363 RESID 62 (V): CA 58.065 58.065 60.637 -2.572 RESID 62 (V): CB 34.564 34.564 34.993 -0.429 RESID 62 (V): H 8.724 8.724 8.199 0.525 RESID 63 (S): N 119.944 119.944 121.062 -1.118 RESID 63 (S): HA 4.346 4.346 4.597 -0.251 RESID 63 (S): CA 57.530 57.530 56.805 0.725 RESID 63 (S): CB 63.859 63.859 62.508 1.351 RESID 63 (S): H 7.860 7.860 8.570 -0.711 RESID 64 (N): N 124.532 124.532 123.979 0.553 RESID 64 (N): HA 5.246 5.246 4.864 0.382 RESID 64 (N): CA 53.380 53.380 52.053 1.327 RESID 64 (N): CB 41.513 41.513 38.959 2.554 RESID 64 (N): H 9.151 9.151 7.970 1.181 RESID 65 (A): N 126.870 126.870 127.440 -0.570 RESID 65 (A): HA 4.309 4.309 4.432 -0.123 RESID 65 (A): CA 52.330 52.330 53.112 -0.782 RESID 65 (A): CB 18.544 18.544 19.116 -0.572 RESID 65 (A): H 8.115 8.115 8.519 -0.404 RESID 66 (S): N 116.292 116.292 115.236 1.056 RESID 66 (S): CA 62.570 62.570 58.695 3.875 RESID 66 (S): CB 63.073 63.073 63.770 -0.697 RESID 66 (S): H 8.743 8.743 8.433 0.310 RESID 67 (E): N 117.021 117.021 115.532 1.489 RESID 67 (E): HA 4.216 4.216 4.083 0.133 RESID 67 (E): CA 58.873 58.873 58.039 0.834 RESID 67 (E): CB 29.559 29.559 28.738 0.821 RESID 67 (E): H 9.186 9.186 8.629 0.557 RESID 68 (T): N 107.110 107.110 106.926 0.184 RESID 68 (T): HA 4.796 4.796 4.329 0.467 RESID 68 (T): CA 59.162 59.162 61.320 -2.158 RESID 68 (T): CB 69.331 69.331 69.498 -0.167 RESID 68 (T): H 7.369 7.369 8.188 -0.819 RESID 69 (K): N 122.826 122.826 121.653 1.173 RESID 69 (K): HA 3.669 3.669 4.287 -0.618 RESID 69 (K): CA 58.248 58.248 57.024 1.224 RESID 69 (K): CB 33.057 33.057 33.460 -0.403 RESID 69 (K): H 6.924 6.924 7.618 -0.694 RESID 70 (G): N 111.617 111.617 105.702 5.915 RESID 70 (G): CA 44.445 44.445 44.972 -0.527 RESID 70 (G): H 7.947 7.947 7.877 0.070 RESID 71 (L): N 120.786 120.786 117.429 3.357 RESID 71 (L): HA 4.052 4.052 4.677 -0.625 RESID 71 (L): CA 55.592 55.592 55.503 0.089 RESID 71 (L): CB 43.108 43.108 41.968 1.140 RESID 71 (L): H 7.782 7.782 7.390 0.392 RESID 72 (V): N 107.012 107.012 115.749 -8.737 RESID 72 (V): HA 4.631 4.631 4.841 -0.210 RESID 72 (V): CA 61.518 61.518 59.556 1.962 RESID 72 (V): CB 32.751 32.751 33.153 -0.402 RESID 72 (V): H 8.972 8.972 8.352 0.620 RESID 73 (T): N 121.860 121.860 122.754 -0.894 RESID 73 (T): HA 4.764 4.764 4.605 0.159 RESID 73 (T): CA 61.299 61.299 60.807 0.492 RESID 73 (T): CB 71.624 71.624 71.294 0.330 RESID 73 (T): H 8.939 8.939 8.081 0.858 RESID 74 (G): N 114.171 114.171 109.110 5.061 RESID 74 (G): CA 46.346 46.346 43.520 2.826 RESID 74 (G): H 9.194 9.194 8.310 0.884 RESID 75 (I): N 126.338 126.338 118.765 7.573 RESID 75 (I): HA 4.117 4.117 4.223 -0.106 RESID 75 (I): CA 61.735 61.735 62.038 -0.303 RESID 75 (I): CB 38.859 38.859 39.269 -0.410 RESID 75 (I): H 8.910 8.910 8.478 0.432 RESID 76 (A): N 122.268 122.268 120.329 1.939 RESID 76 (A): HA 4.391 4.391 4.686 -0.295 RESID 76 (A): CA 51.898 51.898 50.260 1.638 RESID 76 (A): CB 21.985 21.985 21.749 0.236 RESID 76 (A): H 8.410 8.410 7.660 0.750 RESID 77 (S): N 110.536 110.536 116.156 -5.620 RESID 77 (S): HA 3.998 3.998 4.204 -0.206 RESID 77 (S): CA 58.637 58.637 59.412 -0.775 RESID 77 (S): CB 64.148 64.148 64.350 -0.202 RESID 77 (S): H 8.086 8.086 8.249 -0.163 RESID 78 (G): N 108.428 108.428 107.828 0.600 RESID 78 (G): CA 44.544 44.544 44.669 -0.125 RESID 78 (G): H 8.051 8.051 8.725 -0.674 RESID 79 (N): N 116.152 116.152 119.405 -3.253 RESID 79 (N): CA 51.395 51.395 50.509 0.886 RESID 79 (N): CB 39.858 39.858 38.856 1.002 RESID 79 (N): H 8.222 8.222 8.527 -0.305 RESID 80 (P): HA 4.433 4.433 4.525 -0.092 RESID 80 (P): CA 63.499 63.499 63.094 0.405 RESID 80 (P): CB 32.002 32.002 33.442 -1.440 RESID 81 (T): N 115.077 115.077 117.707 -2.630 RESID 81 (T): HA 4.838 4.838 4.921 -0.083 RESID 81 (T): CA 61.792 61.792 61.788 0.004 RESID 81 (T): CB 70.635 70.635 70.864 -0.229 RESID 81 (T): H 8.754 8.754 8.436 0.318 RESID 82 (I): N 126.538 126.538 127.961 -1.423 RESID 82 (I): CA 57.728 57.728 59.092 -1.364 RESID 82 (I): CB 36.731 36.731 36.519 0.212 RESID 82 (I): H 8.986 8.986 8.763 0.223 RESID 83 (I): N 126.649 126.649 129.175 -2.526 RESID 83 (I): HA 4.642 4.642 4.537 0.105 RESID 83 (I): CA 60.636 60.636 58.739 1.897 RESID 83 (I): CB 40.952 40.952 37.854 3.098 RESID 83 (I): H 8.973 8.973 8.646 0.327 RESID 84 (A): N 126.429 126.429 129.764 -3.335 RESID 84 (A): HA 4.495 4.495 5.508 -1.013 RESID 84 (A): CA 49.741 49.741 49.895 -0.154 RESID 84 (A): CB 21.444 21.444 22.214 -0.770 RESID 84 (A): H 8.423 8.423 8.573 -0.150 RESID 85 (T): N 116.628 116.628 115.967 0.661 RESID 85 (T): HA 4.819 4.819 4.647 0.172 RESID 85 (T): CA 61.556 61.556 60.995 0.561 RESID 85 (T): CB 71.694 71.694 70.923 0.771 RESID 85 (T): H 8.147 8.147 8.617 -0.470 RESID 86 (Y): N 127.831 127.831 127.913 -0.082 RESID 86 (Y): HA 4.601 4.601 4.644 -0.043 RESID 86 (Y): CA 57.703 57.703 58.278 -0.575 RESID 86 (Y): CB 40.488 40.488 40.729 -0.241 RESID 86 (Y): H 9.123 9.123 8.247 0.876 RESID 87 (G): N 118.193 118.193 115.950 2.243 RESID 87 (G): CA 47.004 47.004 46.262 0.742 RESID 87 (G): H 8.760 8.760 8.347 0.413 RESID 88 (S): N 121.951 121.951 119.005 2.946 RESID 88 (S): HA 4.339 4.339 4.587 -0.248 RESID 88 (S): CA 58.673 58.673 58.350 0.323 RESID 88 (S): CB 63.569 63.569 63.970 -0.401 RESID 88 (S): H 8.768 8.768 8.368 0.400 RESID 89 (V): N 124.193 124.193 121.263 2.930 RESID 89 (V): HA 4.235 4.235 4.336 -0.101 RESID 89 (V): CA 61.891 61.891 61.295 0.595 RESID 89 (V): CB 33.106 33.106 35.136 -2.030 RESID 89 (V): H 7.860 7.860 7.388 0.472 RESID 90 (S): N 118.986 118.986 119.494 -0.508 RESID 90 (S): HA 5.503 5.503 5.133 0.370 RESID 90 (S): CA 56.541 56.541 56.677 -0.136 RESID 90 (S): CB 66.805 66.805 66.815 -0.010 RESID 90 (S): H 8.523 8.523 8.407 0.116 RESID 91 (G): N 111.324 111.324 107.214 4.110 RESID 91 (G): CA 44.248 44.248 43.873 0.375 RESID 91 (G): H 8.961 8.961 8.583 0.378 RESID 92 (N): N 114.845 114.845 116.895 -2.050 RESID 92 (N): CA 52.858 52.858 52.736 0.122 RESID 92 (N): CB 43.278 43.278 41.776 1.502 RESID 92 (N): H 8.730 8.730 8.261 0.469 RESID 93 (T): N 114.421 114.421 112.540 1.881 RESID 93 (T): HA 4.659 4.659 4.657 0.002 RESID 93 (T): CA 61.877 61.877 60.778 1.099 RESID 93 (T): CB 70.809 70.809 71.690 -0.881 RESID 93 (T): H 8.917 8.917 8.718 0.199 RESID 94 (I): N 125.766 125.766 126.165 -0.399 RESID 94 (I): HA 4.539 4.539 4.560 -0.021 RESID 94 (I): CA 61.434 61.434 59.480 1.954 RESID 94 (I): CB 39.229 39.229 40.028 -0.799 RESID 94 (I): H 8.012 8.012 8.784 -0.772 RESID 95 (L): N 129.200 129.200 130.337 -1.137 RESID 95 (L): HA 4.679 4.679 5.139 -0.460 RESID 95 (L): CA 53.767 53.767 53.935 -0.168 RESID 95 (L): CB 45.660 45.660 45.700 -0.040 RESID 95 (L): H 8.780 8.780 7.988 0.792 RESID 96 (T): N 117.640 117.640 124.412 -6.772 RESID 96 (T): HA 4.729 4.729 4.583 0.146 RESID 96 (T): CA 62.806 62.806 62.499 0.307 RESID 96 (T): CB 70.447 70.447 68.915 1.532 RESID 96 (T): H 7.889 7.889 8.105 -0.216 RESID 97 (V): N 127.422 127.422 123.333 4.089 RESID 97 (V): CA 60.599 60.599 58.917 1.682 RESID 97 (V): CB 31.387 31.387 33.500 -2.113 RESID 97 (V): H 9.125 9.125 8.252 0.873 RESID 98 (N): N 126.554 126.554 122.608 3.946 RESID 98 (N): HA 4.820 4.820 4.807 0.013 RESID 98 (N): CA 52.751 52.751 52.254 0.497 RESID 98 (N): CB 40.805 40.805 39.703 1.102 RESID 98 (N): H 8.990 8.990 8.145 0.845 RESID 99 (K): N 122.429 122.429 121.822 0.607 RESID 99 (K): HA 4.411 4.411 4.265 0.146 RESID 99 (K): CA 56.554 56.554 55.678 0.876 RESID 99 (K): CB 33.122 33.122 31.298 1.824 RESID 99 (K): H 8.543 8.543 7.647 0.896 RESID 100 (T): N 119.080 119.080 119.314 -0.234 RESID 100 (T): HA 4.308 4.308 4.067 0.241 RESID 100 (T): CA 62.162 62.162 64.050 -1.888 RESID 100 (T): CB 69.881 69.881 69.022 0.859 RESID 100 (T): H 8.407 8.407 8.455 -0.048 RESID 101 (D): N 123.942 123.942 119.875 4.067 RESID 101 (D): HA 4.655 4.655 4.754 -0.099 RESID 101 (D): CA 54.559 54.559 54.760 -0.201 RESID 101 (D): CB 41.111 41.111 41.964 -0.853 RESID 101 (D): H 8.561 8.561 7.868 0.693 N HA C CA CB H RESID 3 (I): 4.046 -0.222 ----- 0.253 0.304 -0.168 RESID 4 (D): 6.505 0.234 ----- -0.252 1.787 0.045 RESID 5 (I): 8.195 0.232 ----- -1.661 0.536 0.120 RESID 6 (T): 4.729 -0.159 ----- 1.215 0.604 0.836 RESID 7 (V): -1.572 -0.198 ----- -0.286 -0.966 -0.203 RESID 8 (S): -3.702 -0.071 ----- -0.262 0.593 -0.543 RESID 9 (A): 4.509 0.307 ----- -0.764 1.541 0.216 RESID 10 (A): 5.119 -0.196 ----- 0.182 -0.115 0.592 RESID 11 (T): -0.297 0.214 ----- -1.543 1.785 0.861 RESID 12 (L): 3.483 -0.498 ----- 1.164 0.184 0.976 RESID 13 (S): 3.565 -0.021 ----- 1.211 -0.182 0.552 RESID 14 (S): -2.241 -0.145 ----- 0.260 0.718 0.380 RESID 15 (I): -1.186 0.184 ----- 0.312 0.733 0.225 RESID 16 (S): 0.787 0.001 ----- -0.706 0.392 -0.001 RESID 17 (I): 1.186 0.832 ----- -0.677 -1.676 0.140 RESID 18 (S): -0.174 ----- ----- -0.162 0.894 0.161 RESID 19 (P): ----- -0.075 ----- -0.895 2.502 ----- RESID 20 (I): -2.296 ----- ----- 1.667 -2.309 0.071 RESID 21 (N): ----- -0.352 ----- 0.523 -1.671 ----- RESID 22 (T): -3.441 -0.012 ----- 0.446 -1.604 0.570 RESID 23 (N): -0.295 0.533 ----- -0.166 0.144 -0.250 RESID 24 (I): -3.714 0.297 ----- 0.195 0.636 0.092 RESID 25 (N): 2.211 0.577 ----- -1.069 -1.680 -0.203 RESID 26 (T): -4.600 ----- ----- ----- ----- -0.580 RESID 27 (T): ----- -0.157 ----- 1.987 0.435 ----- RESID 28 (V): -2.121 ----- ----- 1.406 ----- 0.043 RESID 29 (S): ----- ----- ----- 0.734 0.805 ----- RESID 30 (K): -0.357 -0.059 ----- -0.204 3.770 0.820 RESID 31 (Q): 2.349 -0.883 ----- 1.261 -0.297 0.004 RESID 32 (F): 4.345 0.028 ----- 0.380 0.324 -0.487 RESID 33 (F): -5.155 1.025 ----- -0.944 -0.327 1.181 RESID 34 (A): -3.950 0.289 ----- -1.162 0.143 0.659 RESID 35 (V): 4.647 0.000 ----- 1.822 -0.529 0.223 RESID 36 (G): 6.262 ----- ----- 1.115 ----- 0.959 RESID 37 (T): -0.212 -0.361 ----- 2.156 -0.004 0.524 RESID 38 (Y): 1.041 0.537 ----- 0.369 1.824 0.961 RESID 39 (S): -1.922 -0.115 ----- 0.472 -0.414 1.389 RESID 40 (D): -0.981 0.032 ----- -2.278 -0.472 -0.545 RESID 41 (G): -0.032 ----- ----- 0.064 ----- 0.397 RESID 42 (T): 0.619 ----- ----- 2.064 -0.736 0.150 RESID 43 (K): -3.189 ----- ----- -1.074 1.413 -0.040 RESID 44 (A): -6.848 0.097 ----- -0.414 1.737 0.120 RESID 45 (D): -2.806 0.076 ----- 0.117 0.968 0.417 RESID 46 (L): 4.142 -0.165 ----- -0.097 -0.147 1.538 RESID 47 (T): 8.300 0.003 ----- ----- -0.934 0.215 RESID 48 (S): -7.086 0.136 ----- 0.000 0.668 0.583 RESID 49 (S): 1.781 0.411 ----- 0.319 2.051 -0.048 RESID 50 (V): -6.584 0.496 ----- -0.714 -0.296 0.750 RESID 51 (T): -8.265 0.152 ----- 1.746 0.202 0.755 RESID 52 (W): 7.669 -0.041 ----- 0.417 -0.254 1.121 RESID 53 (S): -1.538 -0.275 ----- -0.224 0.192 1.116 RESID 54 (S): -7.062 0.162 ----- -2.332 1.309 -0.070 RESID 55 (S): 3.424 -0.079 ----- -0.246 -0.913 0.832 RESID 56 (N): -0.511 -0.095 ----- 0.502 -1.418 -0.149 RESID 57 (Q): 4.631 0.346 ----- -1.023 0.021 0.596 RESID 58 (S): -1.463 0.047 ----- -0.838 -0.118 -0.005 RESID 59 (Q): -0.691 0.217 ----- 0.212 1.508 -1.157 RESID 60 (A): -4.938 0.555 ----- 0.692 4.602 1.027 RESID 61 (K): -0.334 0.233 ----- -1.542 0.590 0.529 RESID 62 (V): -0.261 0.363 ----- -2.572 -0.429 0.525 RESID 63 (S): -1.118 -0.251 ----- 0.725 1.351 -0.711 RESID 64 (N): 0.553 0.382 ----- 1.327 2.554 1.181 RESID 65 (A): -0.570 -0.123 ----- -0.782 -0.572 -0.404 RESID 66 (S): 1.056 ----- ----- 3.875 -0.697 0.310 RESID 67 (E): 1.489 0.133 ----- 0.834 0.821 0.557 RESID 68 (T): 0.184 0.467 ----- -2.158 -0.167 -0.819 RESID 69 (K): 1.173 -0.618 ----- 1.224 -0.403 -0.694 RESID 70 (G): 5.915 ----- ----- -0.527 ----- 0.070 RESID 71 (L): 3.357 -0.625 ----- 0.089 1.140 0.392 RESID 72 (V): -8.737 -0.210 ----- 1.962 -0.402 0.620 RESID 73 (T): -0.894 0.159 ----- 0.492 0.330 0.858 RESID 74 (G): 5.061 ----- ----- 2.826 ----- 0.884 RESID 75 (I): 7.573 -0.106 ----- -0.303 -0.410 0.432 RESID 76 (A): 1.939 -0.295 ----- 1.638 0.236 0.750 RESID 77 (S): -5.620 -0.206 ----- -0.775 -0.202 -0.163 RESID 78 (G): 0.600 ----- ----- -0.125 ----- -0.674 RESID 79 (N): -3.253 ----- ----- 0.886 1.002 -0.305 RESID 80 (P): ----- -0.092 ----- 0.405 -1.440 ----- RESID 81 (T): -2.630 -0.083 ----- 0.004 -0.229 0.318 RESID 82 (I): -1.423 ----- ----- -1.364 0.212 0.223 RESID 83 (I): -2.526 0.105 ----- 1.897 3.098 0.327 RESID 84 (A): -3.335 -1.013 ----- -0.154 -0.770 -0.150 RESID 85 (T): 0.661 0.172 ----- 0.561 0.771 -0.470 RESID 86 (Y): -0.082 -0.043 ----- -0.575 -0.241 0.876 RESID 87 (G): 2.243 ----- ----- 0.742 ----- 0.413 RESID 88 (S): 2.946 -0.248 ----- 0.323 -0.401 0.400 RESID 89 (V): 2.930 -0.101 ----- 0.595 -2.030 0.472 RESID 90 (S): -0.508 0.370 ----- -0.136 -0.010 0.116 RESID 91 (G): 4.110 ----- ----- 0.375 ----- 0.378 RESID 92 (N): -2.050 ----- ----- 0.122 1.502 0.469 RESID 93 (T): 1.881 0.002 ----- 1.099 -0.881 0.199 RESID 94 (I): -0.399 -0.021 ----- 1.954 -0.799 -0.772 RESID 95 (L): -1.137 -0.460 ----- -0.168 -0.040 0.792 RESID 96 (T): -6.772 0.146 ----- 0.307 1.532 -0.216 RESID 97 (V): 4.089 ----- ----- 1.682 -2.113 0.873 RESID 98 (N): 3.946 0.013 ----- 0.497 1.102 0.845 RESID 99 (K): 0.607 0.146 ----- 0.876 1.824 0.896 RESID 100 (T): -0.234 0.241 ----- -1.888 0.859 -0.048 RESID 101 (D): 4.067 -0.099 ----- -0.201 -0.853 0.693 DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 95 Average Difference: -0.192 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 94 Average Difference: 0.007 +/- 0.412 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: 1.152 ppm Count: 98 Average Difference: -0.202 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 91 Average Difference: -0.259 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 95 Average Difference: -0.294 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 119.527 0.011 RESID 2 (N): HA 4.660 4.660 5.128 -0.468 RESID 2 (N): CA 53.375 53.375 52.464 0.911 RESID 2 (N): CB 38.819 38.819 40.241 -1.422 RESID 2 (N): H 8.473 8.473 8.139 0.334 RESID 3 (I): N 120.822 120.822 121.616 -0.794 RESID 3 (I): HA 4.134 4.134 4.279 -0.145 RESID 3 (I): CA 61.242 61.242 60.970 0.272 RESID 3 (I): CB 38.795 38.795 40.576 -1.781 RESID 3 (I): H 8.075 8.075 8.400 -0.325 RESID 4 (D): N 124.424 124.424 126.844 -2.420 RESID 4 (D): HA 4.621 4.621 4.844 -0.223 RESID 4 (D): CA 54.259 54.259 54.310 -0.051 RESID 4 (D): CB 41.158 41.158 41.245 -0.087 RESID 4 (D): H 8.438 8.438 8.479 -0.041 RESID 5 (I): N 121.072 121.072 120.396 0.676 RESID 5 (I): HA 4.223 4.223 4.605 -0.382 RESID 5 (I): CA 61.492 61.492 61.761 -0.269 RESID 5 (I): CB 38.607 38.607 40.178 -1.571 RESID 5 (I): H 8.142 8.142 8.383 -0.241 RESID 6 (T): N 118.243 118.243 118.476 -0.233 RESID 6 (T): HA 4.278 4.278 4.408 -0.130 RESID 6 (T): CA 62.425 62.425 62.448 -0.023 RESID 6 (T): CB 69.891 69.891 69.078 0.813 RESID 6 (T): H 8.367 8.367 8.426 -0.059 RESID 7 (V): N 122.730 122.730 119.925 2.805 RESID 7 (V): HA 4.105 4.105 4.467 -0.362 RESID 7 (V): CA 62.314 62.314 62.842 -0.528 RESID 7 (V): CB 32.653 32.653 32.459 0.194 RESID 7 (V): H 8.095 8.095 7.992 0.103 RESID 8 (S): N 119.723 119.723 119.222 0.501 RESID 8 (S): HA 4.390 4.390 4.419 -0.029 RESID 8 (S): CA 58.148 58.148 58.731 -0.583 RESID 8 (S): CB 63.988 63.988 63.885 0.103 RESID 8 (S): H 8.352 8.352 8.884 -0.532 RESID 9 (A): N 126.516 126.516 125.124 1.392 RESID 9 (A): HA 4.264 4.264 4.346 -0.082 RESID 9 (A): CA 52.201 52.201 51.888 0.313 RESID 9 (A): CB 19.233 19.233 19.487 -0.254 RESID 9 (A): H 8.365 8.365 7.719 0.646 RESID 10 (A): N 123.691 123.691 125.558 -1.867 RESID 10 (A): HA 4.212 4.212 4.562 -0.350 RESID 10 (A): CA 52.361 52.361 51.690 0.671 RESID 10 (A): CB 19.534 19.534 19.268 0.266 RESID 10 (A): H 8.342 8.342 8.339 0.003 RESID 11 (T): N 112.866 112.866 113.455 -0.589 RESID 11 (T): HA 4.609 4.609 4.481 0.128 RESID 11 (T): CA 60.251 60.251 60.827 -0.576 RESID 11 (T): CB 71.167 71.167 68.927 2.240 RESID 11 (T): H 8.547 8.547 7.641 0.906 RESID 12 (L): N 125.987 125.987 127.654 -1.667 RESID 12 (L): HA 3.428 3.428 4.602 -1.174 RESID 12 (L): CA 56.216 56.216 54.131 2.085 RESID 12 (L): CB 41.294 41.294 41.455 -0.161 RESID 12 (L): H 8.832 8.832 8.915 -0.083 RESID 13 (S): N 123.347 123.347 119.056 4.291 RESID 13 (S): HA 4.556 4.556 4.568 -0.012 RESID 13 (S): CA 59.802 59.802 58.677 1.125 RESID 13 (S): CB 64.524 64.524 64.640 -0.116 RESID 13 (S): H 9.143 9.143 8.336 0.807 RESID 14 (S): N 112.067 112.067 115.908 -3.841 RESID 14 (S): HA 4.485 4.485 4.685 -0.200 RESID 14 (S): CA 57.767 57.767 57.520 0.247 RESID 14 (S): CB 64.988 64.988 66.025 -1.038 RESID 14 (S): H 7.901 7.901 7.642 0.259 RESID 15 (I): N 120.108 120.108 120.720 -0.612 RESID 15 (I): HA 4.651 4.651 4.462 0.189 RESID 15 (I): CA 60.360 60.360 59.437 0.923 RESID 15 (I): CB 42.627 42.627 41.307 1.320 RESID 15 (I): H 8.611 8.611 8.488 0.123 RESID 16 (S): N 120.978 120.978 121.291 -0.313 RESID 16 (S): HA 4.880 4.880 4.866 0.014 RESID 16 (S): CA 56.389 56.389 57.212 -0.823 RESID 16 (S): CB 65.628 65.628 64.167 1.461 RESID 16 (S): H 8.776 8.776 8.774 0.002 RESID 17 (I): N 125.961 125.961 126.042 -0.081 RESID 17 (I): HA 5.439 5.439 4.432 1.007 RESID 17 (I): CA 59.300 59.300 60.416 -1.116 RESID 17 (I): CB 39.536 39.536 41.111 -1.575 RESID 17 (I): H 8.838 8.838 8.792 0.046 RESID 18 (S): N 122.774 122.774 120.701 2.073 RESID 18 (S): CA 55.479 55.479 56.239 -0.760 RESID 18 (S): CB 65.090 65.090 63.615 1.475 RESID 18 (S): H 9.101 9.101 8.441 0.660 RESID 19 (P): HA 4.695 4.695 4.945 -0.250 RESID 19 (P): CA 61.685 61.685 62.816 -1.131 RESID 19 (P): CB 34.998 34.998 32.606 2.392 RESID 20 (I): N 117.784 117.784 119.843 -2.059 RESID 20 (I): CA 61.535 61.535 61.003 0.532 RESID 20 (I): CB 39.132 39.132 41.023 -1.891 RESID 20 (I): H 8.214 8.214 8.220 -0.006 RESID 21 (N): HA 4.763 4.763 5.441 -0.678 RESID 21 (N): CA 53.566 53.566 52.412 1.154 RESID 21 (N): CB 37.531 37.531 39.273 -1.742 RESID 22 (T): N 114.787 114.787 117.425 -2.638 RESID 22 (T): HA 4.572 4.572 4.584 -0.012 RESID 22 (T): CA 61.231 61.231 60.730 0.501 RESID 22 (T): CB 69.883 69.883 71.618 -1.735 RESID 22 (T): H 8.846 8.846 8.028 0.818 RESID 23 (N): N 119.957 119.957 120.453 -0.496 RESID 23 (N): HA 5.789 5.789 5.256 0.533 RESID 23 (N): CA 52.365 52.365 52.652 -0.287 RESID 23 (N): CB 41.327 41.327 40.535 0.792 RESID 23 (N): H 8.282 8.282 8.553 -0.271 RESID 24 (I): N 118.302 118.302 121.312 -3.010 RESID 24 (I): HA 4.703 4.703 4.430 0.273 RESID 24 (I): CA 59.608 59.608 59.428 0.180 RESID 24 (I): CB 42.498 42.498 42.019 0.479 RESID 24 (I): H 8.959 8.959 9.019 -0.060 RESID 25 (N): N 122.659 122.659 120.601 2.058 RESID 25 (N): HA 5.523 5.523 4.867 0.656 RESID 25 (N): CA 51.274 51.274 52.457 -1.183 RESID 25 (N): CB 39.186 39.186 40.926 -1.740 RESID 25 (N): H 8.376 8.376 8.502 -0.126 RESID 26 (T): N 108.598 108.598 114.854 -6.256 RESID 26 (T): H 8.169 8.169 9.159 -0.990 RESID 27 (T): HA 4.227 4.227 3.867 0.360 RESID 27 (T): CA 64.696 64.696 63.722 0.974 RESID 27 (T): CB 69.914 69.914 68.754 1.160 RESID 28 (V): N 124.010 124.010 124.046 -0.036 RESID 28 (V): CA 62.525 62.525 60.958 1.567 RESID 28 (V): H 7.933 7.933 7.978 -0.045 RESID 29 (S): CA 58.052 58.052 57.473 0.579 RESID 29 (S): CB 65.012 65.012 64.770 0.242 RESID 30 (K): N 124.031 124.031 123.183 0.848 RESID 30 (K): HA 4.499 4.499 4.519 -0.020 RESID 30 (K): CA 54.855 54.855 54.520 0.334 RESID 30 (K): CB 37.337 37.337 33.978 3.359 RESID 30 (K): H 9.362 9.362 8.301 1.061 RESID 31 (Q): N 128.579 128.579 122.763 5.816 RESID 31 (Q): HA 3.689 3.689 4.225 -0.536 RESID 31 (Q): CA 56.068 56.068 56.280 -0.212 RESID 31 (Q): CB 29.300 29.300 29.158 0.142 RESID 31 (Q): H 8.720 8.720 8.642 0.078 RESID 32 (F): N 128.404 128.404 125.292 3.112 RESID 32 (F): HA 4.988 4.988 4.792 0.196 RESID 32 (F): CA 56.319 56.319 56.199 0.120 RESID 32 (F): CB 40.843 40.843 42.799 -1.956 RESID 32 (F): H 7.734 7.734 7.789 -0.055 RESID 33 (F): N 114.574 114.574 124.568 -9.994 RESID 33 (F): HA 5.519 5.519 4.564 0.955 RESID 33 (F): CA 56.219 56.219 56.349 -0.130 RESID 33 (F): CB 42.799 42.799 43.350 -0.551 RESID 33 (F): H 9.350 9.350 7.454 1.896 RESID 34 (A): N 123.237 123.237 126.351 -3.114 RESID 34 (A): HA 5.189 5.189 4.516 0.673 RESID 34 (A): CA 49.865 49.865 51.029 -1.164 RESID 34 (A): CB 21.831 21.831 21.216 0.615 RESID 34 (A): H 8.928 8.928 8.288 0.640 RESID 35 (V): N 122.872 122.872 122.386 0.486 RESID 35 (V): HA 4.657 4.657 4.535 0.122 RESID 35 (V): CA 61.179 61.179 59.644 1.535 RESID 35 (V): CB 34.218 34.218 34.283 -0.065 RESID 35 (V): H 8.943 8.943 8.526 0.417 RESID 36 (G): N 118.442 118.442 112.823 5.619 RESID 36 (G): CA 45.108 45.108 43.720 1.388 RESID 36 (G): H 9.840 9.840 8.948 0.892 RESID 37 (T): N 119.684 119.684 120.871 -1.187 RESID 37 (T): HA 5.021 5.021 4.971 0.050 RESID 37 (T): CA 62.439 62.439 61.059 1.380 RESID 37 (T): CB 69.781 69.781 70.136 -0.355 RESID 37 (T): H 8.624 8.624 8.185 0.439 RESID 38 (Y): N 126.765 126.765 126.210 0.555 RESID 38 (Y): HA 4.995 4.995 4.638 0.357 RESID 38 (Y): CA 58.011 58.011 57.214 0.797 RESID 38 (Y): CB 40.909 40.909 38.653 2.256 RESID 38 (Y): H 9.401 9.401 8.056 1.345 RESID 39 (S): N 118.044 118.044 118.857 -0.813 RESID 39 (S): HA 4.083 4.083 4.261 -0.177 RESID 39 (S): CA 61.367 61.367 60.684 0.682 RESID 39 (S): CB 62.722 62.722 63.073 -0.351 RESID 39 (S): H 9.725 9.725 8.683 1.042 RESID 40 (D): N 119.583 119.583 120.096 -0.513 RESID 40 (D): HA 4.713 4.713 4.665 0.048 RESID 40 (D): CA 52.738 52.738 54.917 -2.179 RESID 40 (D): CB 40.537 40.537 40.823 -0.286 RESID 40 (D): H 7.716 7.716 8.345 -0.629 RESID 41 (G): N 108.650 108.650 109.239 -0.589 RESID 41 (G): CA 45.276 45.276 45.170 0.106 RESID 41 (G): H 8.417 8.417 7.938 0.479 RESID 42 (T): N 113.772 113.772 114.234 -0.462 RESID 42 (T): CA 62.967 62.967 60.505 2.462 RESID 42 (T): CB 71.053 71.053 71.400 -0.347 RESID 42 (T): H 7.892 7.892 7.777 0.115 RESID 43 (K): N 118.360 118.360 119.328 -0.968 RESID 43 (K): CA 54.610 54.610 55.326 -0.716 RESID 43 (K): CB 36.729 36.729 35.228 1.501 RESID 43 (K): H 8.356 8.356 8.280 0.076 RESID 44 (A): N 121.532 121.532 127.777 -6.245 RESID 44 (A): HA 4.639 4.639 4.637 0.002 RESID 44 (A): CA 51.411 51.411 51.321 0.090 RESID 44 (A): CB 23.598 23.598 22.037 1.561 RESID 44 (A): H 8.890 8.890 8.767 0.123 RESID 45 (D): N 121.587 121.587 124.164 -2.577 RESID 45 (D): HA 4.805 4.805 4.509 0.296 RESID 45 (D): CA 55.272 55.272 54.094 1.178 RESID 45 (D): CB 40.881 40.881 39.494 1.387 RESID 45 (D): H 8.961 8.961 8.594 0.367 RESID 46 (L): N 128.252 128.252 123.907 4.345 RESID 46 (L): HA 4.838 4.838 4.760 0.078 RESID 46 (L): CA 53.603 53.603 53.739 -0.136 RESID 46 (L): CB 43.920 43.920 45.366 -1.446 RESID 46 (L): H 9.214 9.214 7.810 1.404 RESID 47 (T): N 122.416 122.416 116.032 6.384 RESID 47 (T): HA 4.498 4.498 4.405 0.093 RESID 47 (T): CB 69.413 69.413 69.447 -0.034 RESID 47 (T): H 8.986 8.986 9.070 -0.084 RESID 48 (S): N 109.841 109.841 118.177 -8.336 RESID 48 (S): HA 4.477 4.477 4.556 -0.079 RESID 48 (S): CA 60.134 60.134 61.077 -0.943 RESID 48 (S): CB 63.846 63.846 62.861 0.985 RESID 48 (S): H 8.735 8.735 7.752 0.983 RESID 49 (S): N 116.988 116.988 115.233 1.755 RESID 49 (S): HA 4.694 4.694 4.312 0.382 RESID 49 (S): CA 59.965 59.965 60.126 -0.161 RESID 49 (S): CB 64.972 64.972 63.288 1.684 RESID 49 (S): H 8.066 8.066 8.166 -0.100 RESID 50 (V): N 113.701 113.701 116.009 -2.308 RESID 50 (V): HA 4.299 4.299 4.036 0.263 RESID 50 (V): CA 61.079 61.079 59.168 1.911 RESID 50 (V): CB 32.172 32.172 32.432 -0.260 RESID 50 (V): H 7.481 7.481 6.969 0.512 RESID 51 (T): N 116.116 116.116 119.545 -3.429 RESID 51 (T): HA 4.510 4.510 3.919 0.591 RESID 51 (T): CA 62.575 62.575 60.978 1.597 RESID 51 (T): CB 70.008 70.008 69.760 0.248 RESID 51 (T): H 8.998 8.998 8.202 0.796 RESID 52 (W): N 133.471 133.471 126.265 7.206 RESID 52 (W): HA 5.366 5.366 5.417 -0.051 RESID 52 (W): CA 56.750 56.750 55.733 1.017 RESID 52 (W): CB 31.469 31.469 31.115 0.354 RESID 52 (W): H 9.640 9.640 8.329 1.311 RESID 53 (S): N 116.986 116.986 119.557 -2.571 RESID 53 (S): HA 4.593 4.593 4.852 -0.259 RESID 53 (S): CA 58.025 58.025 57.609 0.416 RESID 53 (S): CB 65.888 65.888 65.407 0.481 RESID 53 (S): H 9.980 9.980 8.713 1.267 RESID 54 (S): N 112.794 112.794 121.386 -8.592 RESID 54 (S): HA 5.508 5.508 5.195 0.313 RESID 54 (S): CA 53.568 53.568 56.417 -2.849 RESID 54 (S): CB 66.245 66.245 64.820 1.425 RESID 54 (S): H 8.566 8.566 8.818 -0.252 RESID 55 (S): N 122.420 122.420 118.921 3.499 RESID 55 (S): HA 4.235 4.235 4.267 -0.032 RESID 55 (S): CA 60.526 60.526 60.713 -0.187 RESID 55 (S): CB 62.670 62.670 63.537 -0.867 RESID 55 (S): H 9.679 9.679 8.564 1.115 RESID 56 (N): N 118.092 118.092 120.841 -2.749 RESID 56 (N): HA 4.724 4.724 4.662 0.062 RESID 56 (N): CA 53.583 53.583 53.337 0.245 RESID 56 (N): CB 37.883 37.883 38.665 -0.782 RESID 56 (N): H 7.992 7.992 8.498 -0.506 RESID 57 (Q): N 126.746 126.746 122.714 4.032 RESID 57 (Q): HA 4.517 4.517 4.067 0.450 RESID 57 (Q): CA 57.680 57.680 58.205 -0.525 RESID 57 (Q): CB 28.794 28.794 28.708 0.086 RESID 57 (Q): H 9.367 9.367 8.793 0.574 RESID 58 (S): N 113.148 113.148 113.734 -0.586 RESID 58 (S): HA 4.302 4.302 4.391 -0.089 RESID 58 (S): CA 60.091 60.091 59.791 0.299 RESID 58 (S): CB 63.026 63.026 63.431 -0.405 RESID 58 (S): H 8.203 8.203 7.894 0.309 RESID 59 (Q): N 116.425 116.425 118.697 -2.272 RESID 59 (Q): HA 4.542 4.542 4.368 0.174 RESID 59 (Q): CA 56.180 56.180 56.483 -0.303 RESID 59 (Q): CB 29.623 29.623 28.933 0.690 RESID 59 (Q): H 7.278 7.278 8.104 -0.826 RESID 60 (A): N 119.214 119.214 124.024 -4.810 RESID 60 (A): HA 4.904 4.904 4.314 0.590 RESID 60 (A): CA 52.361 52.361 51.720 0.641 RESID 60 (A): CB 22.074 22.074 17.629 4.445 RESID 60 (A): H 8.139 8.139 7.528 0.611 RESID 61 (K): N 120.692 120.692 121.430 -0.738 RESID 61 (K): HA 4.875 4.875 4.579 0.296 RESID 61 (K): CA 53.804 53.804 54.983 -1.179 RESID 61 (K): CB 36.105 36.105 34.876 1.229 RESID 61 (K): H 8.392 8.392 7.982 0.410 RESID 62 (V): N 118.353 118.353 118.406 -0.053 RESID 62 (V): HA 4.934 4.934 4.602 0.332 RESID 62 (V): CA 58.065 58.065 60.536 -2.471 RESID 62 (V): CB 34.564 34.564 34.734 -0.171 RESID 62 (V): H 8.724 8.724 8.296 0.428 RESID 63 (S): N 119.944 119.944 123.062 -3.118 RESID 63 (S): HA 4.346 4.346 4.467 -0.121 RESID 63 (S): CA 57.530 57.530 58.272 -0.742 RESID 63 (S): CB 63.859 63.859 61.612 2.247 RESID 63 (S): H 7.860 7.860 8.732 -0.872 RESID 64 (N): N 124.532 124.532 119.863 4.669 RESID 64 (N): HA 5.246 5.246 4.639 0.607 RESID 64 (N): CA 53.380 53.380 52.301 1.079 RESID 64 (N): CB 41.513 41.513 38.146 3.367 RESID 64 (N): H 9.151 9.151 7.502 1.649 RESID 65 (A): N 126.870 126.870 127.073 -0.203 RESID 65 (A): HA 4.309 4.309 4.265 0.044 RESID 65 (A): CA 52.330 52.330 53.082 -0.752 RESID 65 (A): CB 18.544 18.544 18.797 -0.253 RESID 65 (A): H 8.115 8.115 8.525 -0.410 RESID 66 (S): N 116.292 116.292 114.726 1.566 RESID 66 (S): CA 62.570 62.570 60.996 1.574 RESID 66 (S): CB 63.073 63.073 63.610 -0.537 RESID 66 (S): H 8.743 8.743 8.573 0.170 RESID 67 (E): N 117.021 117.021 113.835 3.186 RESID 67 (E): HA 4.216 4.216 4.357 -0.141 RESID 67 (E): CA 58.873 58.873 57.682 1.191 RESID 67 (E): CB 29.559 29.559 30.143 -0.584 RESID 67 (E): H 9.186 9.186 8.618 0.568 RESID 68 (T): N 107.110 107.110 115.558 -8.448 RESID 68 (T): HA 4.796 4.796 4.802 -0.006 RESID 68 (T): CA 59.162 59.162 61.848 -2.686 RESID 68 (T): CB 69.331 69.331 68.908 0.423 RESID 68 (T): H 7.369 7.369 8.129 -0.760 RESID 69 (K): N 122.826 122.826 122.817 0.009 RESID 69 (K): HA 3.669 3.669 3.800 -0.131 RESID 69 (K): CA 58.248 58.248 58.781 -0.533 RESID 69 (K): CB 33.057 33.057 32.118 0.939 RESID 69 (K): H 6.924 6.924 8.285 -1.361 RESID 70 (G): N 111.617 111.617 104.148 7.469 RESID 70 (G): CA 44.445 44.445 45.299 -0.854 RESID 70 (G): H 7.947 7.947 8.237 -0.290 RESID 71 (L): N 120.786 120.786 119.871 0.915 RESID 71 (L): HA 4.052 4.052 4.317 -0.265 RESID 71 (L): CA 55.592 55.592 55.425 0.167 RESID 71 (L): CB 43.108 43.108 41.179 1.929 RESID 71 (L): H 7.782 7.782 7.737 0.046 RESID 72 (V): N 107.012 107.012 125.989 -18.977 RESID 72 (V): HA 4.631 4.631 4.783 -0.152 RESID 72 (V): CA 61.518 61.518 60.237 1.281 RESID 72 (V): CB 32.751 32.751 34.939 -2.188 RESID 72 (V): H 8.972 8.972 8.710 0.262 RESID 73 (T): N 121.860 121.860 124.694 -2.834 RESID 73 (T): HA 4.764 4.764 4.604 0.160 RESID 73 (T): CA 61.299 61.299 61.345 -0.046 RESID 73 (T): CB 71.624 71.624 71.151 0.473 RESID 73 (T): H 8.939 8.939 7.874 1.065 RESID 74 (G): N 114.171 114.171 108.666 5.505 RESID 74 (G): CA 46.346 46.346 43.343 3.003 RESID 74 (G): H 9.194 9.194 8.330 0.864 RESID 75 (I): N 126.338 126.338 119.708 6.630 RESID 75 (I): HA 4.117 4.117 4.179 -0.062 RESID 75 (I): CA 61.735 61.735 60.545 1.190 RESID 75 (I): CB 38.859 38.859 38.582 0.277 RESID 75 (I): H 8.910 8.910 8.459 0.451 RESID 76 (A): N 122.268 122.268 120.017 2.251 RESID 76 (A): HA 4.391 4.391 4.613 -0.222 RESID 76 (A): CA 51.898 51.898 50.518 1.380 RESID 76 (A): CB 21.985 21.985 20.973 1.012 RESID 76 (A): H 8.410 8.410 7.355 1.055 RESID 77 (S): N 110.536 110.536 115.823 -5.287 RESID 77 (S): HA 3.998 3.998 4.886 -0.888 RESID 77 (S): CA 58.637 58.637 58.294 0.343 RESID 77 (S): CB 64.148 64.148 63.895 0.253 RESID 77 (S): H 8.086 8.086 8.418 -0.333 RESID 78 (G): N 108.428 108.428 113.001 -4.573 RESID 78 (G): CA 44.544 44.544 44.794 -0.250 RESID 78 (G): H 8.051 8.051 8.072 -0.021 RESID 79 (N): N 116.152 116.152 121.212 -5.060 RESID 79 (N): CA 51.395 51.395 49.872 1.523 RESID 79 (N): CB 39.858 39.858 38.974 0.884 RESID 79 (N): H 8.222 8.222 8.495 -0.273 RESID 80 (P): HA 4.433 4.433 4.512 -0.079 RESID 80 (P): CA 63.499 63.499 62.497 1.002 RESID 80 (P): CB 32.002 32.002 30.358 1.645 RESID 81 (T): N 115.077 115.077 120.331 -5.254 RESID 81 (T): HA 4.838 4.838 4.914 -0.076 RESID 81 (T): CA 61.792 61.792 62.293 -0.501 RESID 81 (T): CB 70.635 70.635 70.128 0.507 RESID 81 (T): H 8.754 8.754 8.155 0.599 RESID 82 (I): N 126.538 126.538 127.810 -1.272 RESID 82 (I): CA 57.728 57.728 59.466 -1.738 RESID 82 (I): CB 36.731 36.731 37.480 -0.749 RESID 82 (I): H 8.986 8.986 8.570 0.416 RESID 83 (I): N 126.649 126.649 129.032 -2.383 RESID 83 (I): HA 4.642 4.642 4.548 0.094 RESID 83 (I): CA 60.636 60.636 58.690 1.946 RESID 83 (I): CB 40.952 40.952 37.327 3.626 RESID 83 (I): H 8.973 8.973 8.413 0.560 RESID 84 (A): N 126.429 126.429 131.288 -4.859 RESID 84 (A): HA 4.495 4.495 5.439 -0.944 RESID 84 (A): CA 49.741 49.741 49.973 -0.232 RESID 84 (A): CB 21.444 21.444 20.991 0.453 RESID 84 (A): H 8.423 8.423 8.557 -0.134 RESID 85 (T): N 116.628 116.628 120.775 -4.147 RESID 85 (T): HA 4.819 4.819 4.616 0.203 RESID 85 (T): CA 61.556 61.556 61.442 0.114 RESID 85 (T): CB 71.694 71.694 70.175 1.519 RESID 85 (T): H 8.147 8.147 8.630 -0.483 RESID 86 (Y): N 127.831 127.831 128.158 -0.327 RESID 86 (Y): HA 4.601 4.601 4.633 -0.032 RESID 86 (Y): CA 57.703 57.703 58.017 -0.314 RESID 86 (Y): CB 40.488 40.488 40.980 -0.492 RESID 86 (Y): H 9.123 9.123 8.200 0.923 RESID 87 (G): N 118.193 118.193 115.102 3.091 RESID 87 (G): CA 47.004 47.004 46.228 0.776 RESID 87 (G): H 8.760 8.760 8.363 0.397 RESID 88 (S): N 121.951 121.951 119.087 2.864 RESID 88 (S): HA 4.339 4.339 4.611 -0.272 RESID 88 (S): CA 58.673 58.673 58.219 0.454 RESID 88 (S): CB 63.569 63.569 63.915 -0.346 RESID 88 (S): H 8.768 8.768 8.417 0.351 RESID 89 (V): N 124.193 124.193 121.984 2.209 RESID 89 (V): HA 4.235 4.235 4.379 -0.144 RESID 89 (V): CA 61.891 61.891 61.401 0.490 RESID 89 (V): CB 33.106 33.106 34.510 -1.404 RESID 89 (V): H 7.860 7.860 7.409 0.451 RESID 90 (S): N 118.986 118.986 117.732 1.254 RESID 90 (S): HA 5.503 5.503 5.444 0.059 RESID 90 (S): CA 56.541 56.541 57.080 -0.539 RESID 90 (S): CB 66.805 66.805 66.990 -0.185 RESID 90 (S): H 8.523 8.523 8.327 0.196 RESID 91 (G): N 111.324 111.324 107.833 3.491 RESID 91 (G): CA 44.248 44.248 43.854 0.394 RESID 91 (G): H 8.961 8.961 8.612 0.349 RESID 92 (N): N 114.845 114.845 116.252 -1.407 RESID 92 (N): CA 52.858 52.858 52.660 0.198 RESID 92 (N): CB 43.278 43.278 41.690 1.588 RESID 92 (N): H 8.730 8.730 8.239 0.491 RESID 93 (T): N 114.421 114.421 113.216 1.205 RESID 93 (T): HA 4.659 4.659 4.773 -0.114 RESID 93 (T): CA 61.877 61.877 60.684 1.192 RESID 93 (T): CB 70.809 70.809 70.602 0.207 RESID 93 (T): H 8.917 8.917 8.628 0.289 RESID 94 (I): N 125.766 125.766 121.504 4.262 RESID 94 (I): HA 4.539 4.539 4.502 0.037 RESID 94 (I): CA 61.434 61.434 60.036 1.398 RESID 94 (I): CB 39.229 39.229 39.867 -0.638 RESID 94 (I): H 8.012 8.012 8.536 -0.524 RESID 95 (L): N 129.200 129.200 127.929 1.271 RESID 95 (L): HA 4.679 4.679 5.133 -0.454 RESID 95 (L): CA 53.767 53.767 53.465 0.302 RESID 95 (L): CB 45.660 45.660 45.607 0.053 RESID 95 (L): H 8.780 8.780 8.538 0.242 RESID 96 (T): N 117.640 117.640 123.581 -5.941 RESID 96 (T): HA 4.729 4.729 4.588 0.141 RESID 96 (T): CA 62.806 62.806 62.082 0.724 RESID 96 (T): CB 70.447 70.447 69.217 1.230 RESID 96 (T): H 7.889 7.889 8.157 -0.268 RESID 97 (V): N 127.422 127.422 123.401 4.021 RESID 97 (V): CA 60.599 60.599 59.453 1.147 RESID 97 (V): CB 31.387 31.387 33.914 -2.527 RESID 97 (V): H 9.125 9.125 8.283 0.842 RESID 98 (N): N 126.554 126.554 125.160 1.394 RESID 98 (N): HA 4.820 4.820 4.975 -0.155 RESID 98 (N): CA 52.751 52.751 52.757 -0.006 RESID 98 (N): CB 40.805 40.805 40.880 -0.075 RESID 98 (N): H 8.990 8.990 8.065 0.925 RESID 99 (K): N 122.429 122.429 124.144 -1.715 RESID 99 (K): HA 4.411 4.411 4.540 -0.129 RESID 99 (K): CA 56.554 56.554 56.535 0.019 RESID 99 (K): CB 33.122 33.122 32.669 0.453 RESID 99 (K): H 8.543 8.543 8.547 -0.004 RESID 100 (T): N 119.080 119.080 114.405 4.675 RESID 100 (T): HA 4.308 4.308 4.464 -0.156 RESID 100 (T): CA 62.162 62.162 61.746 0.416 RESID 100 (T): CB 69.881 69.881 69.078 0.803 RESID 100 (T): H 8.407 8.407 8.235 0.172 RESID 101 (D): N 123.942 123.942 122.619 1.323 RESID 101 (D): HA 4.655 4.655 4.609 0.046 RESID 101 (D): CA 54.559 54.559 53.929 0.630 RESID 101 (D): CB 41.111 41.111 41.866 -0.755 RESID 101 (D): H 8.561 8.561 8.033 0.528 N HA C CA CB H RESID 3 (I): -0.794 -0.145 ----- 0.272 -1.781 -0.325 RESID 4 (D): -2.420 -0.223 ----- -0.051 -0.087 -0.041 RESID 5 (I): 0.676 -0.382 ----- -0.269 -1.571 -0.241 RESID 6 (T): -0.233 -0.130 ----- -0.023 0.813 -0.059 RESID 7 (V): 2.805 -0.362 ----- -0.528 0.194 0.103 RESID 8 (S): 0.501 -0.029 ----- -0.583 0.103 -0.532 RESID 9 (A): 1.392 -0.082 ----- 0.313 -0.254 0.646 RESID 10 (A): -1.867 -0.350 ----- 0.671 0.266 0.003 RESID 11 (T): -0.589 0.128 ----- -0.576 2.240 0.906 RESID 12 (L): -1.667 -1.174 ----- 2.085 -0.161 -0.083 RESID 13 (S): 4.291 -0.012 ----- 1.125 -0.116 0.807 RESID 14 (S): -3.841 -0.200 ----- 0.247 -1.038 0.259 RESID 15 (I): -0.612 0.189 ----- 0.923 1.320 0.123 RESID 16 (S): -0.313 0.014 ----- -0.823 1.461 0.002 RESID 17 (I): -0.081 1.007 ----- -1.116 -1.575 0.046 RESID 18 (S): 2.073 ----- ----- -0.760 1.475 0.660 RESID 19 (P): ----- -0.250 ----- -1.131 2.392 ----- RESID 20 (I): -2.059 ----- ----- 0.532 -1.891 -0.006 RESID 21 (N): ----- -0.678 ----- 1.154 -1.742 ----- RESID 22 (T): -2.638 -0.012 ----- 0.501 -1.735 0.818 RESID 23 (N): -0.496 0.533 ----- -0.287 0.792 -0.271 RESID 24 (I): -3.010 0.273 ----- 0.180 0.479 -0.060 RESID 25 (N): 2.058 0.656 ----- -1.183 -1.740 -0.126 RESID 26 (T): -6.256 ----- ----- ----- ----- -0.990 RESID 27 (T): ----- 0.360 ----- 0.974 1.160 ----- RESID 28 (V): -0.036 ----- ----- 1.567 ----- -0.045 RESID 29 (S): ----- ----- ----- 0.579 0.242 ----- RESID 30 (K): 0.848 -0.020 ----- 0.334 3.359 1.061 RESID 31 (Q): 5.816 -0.536 ----- -0.212 0.142 0.078 RESID 32 (F): 3.112 0.196 ----- 0.120 -1.956 -0.055 RESID 33 (F): -9.994 0.955 ----- -0.130 -0.551 1.896 RESID 34 (A): -3.114 0.673 ----- -1.164 0.615 0.640 RESID 35 (V): 0.486 0.122 ----- 1.535 -0.065 0.417 RESID 36 (G): 5.619 ----- ----- 1.388 ----- 0.892 RESID 37 (T): -1.187 0.050 ----- 1.380 -0.355 0.439 RESID 38 (Y): 0.555 0.357 ----- 0.797 2.256 1.345 RESID 39 (S): -0.813 -0.177 ----- 0.682 -0.351 1.042 RESID 40 (D): -0.513 0.048 ----- -2.179 -0.286 -0.629 RESID 41 (G): -0.589 ----- ----- 0.106 ----- 0.479 RESID 42 (T): -0.462 ----- ----- 2.462 -0.347 0.115 RESID 43 (K): -0.968 ----- ----- -0.716 1.501 0.076 RESID 44 (A): -6.245 0.002 ----- 0.090 1.561 0.123 RESID 45 (D): -2.577 0.296 ----- 1.178 1.387 0.367 RESID 46 (L): 4.345 0.078 ----- -0.136 -1.446 1.404 RESID 47 (T): 6.384 0.093 ----- ----- -0.034 -0.084 RESID 48 (S): -8.336 -0.079 ----- -0.943 0.985 0.983 RESID 49 (S): 1.755 0.382 ----- -0.161 1.684 -0.100 RESID 50 (V): -2.308 0.263 ----- 1.911 -0.260 0.512 RESID 51 (T): -3.429 0.591 ----- 1.597 0.248 0.796 RESID 52 (W): 7.206 -0.051 ----- 1.017 0.354 1.311 RESID 53 (S): -2.571 -0.259 ----- 0.416 0.481 1.267 RESID 54 (S): -8.592 0.313 ----- -2.849 1.425 -0.252 RESID 55 (S): 3.499 -0.032 ----- -0.187 -0.867 1.115 RESID 56 (N): -2.749 0.062 ----- 0.245 -0.782 -0.506 RESID 57 (Q): 4.032 0.450 ----- -0.525 0.086 0.574 RESID 58 (S): -0.586 -0.089 ----- 0.299 -0.405 0.309 RESID 59 (Q): -2.272 0.174 ----- -0.303 0.690 -0.826 RESID 60 (A): -4.810 0.590 ----- 0.641 4.445 0.611 RESID 61 (K): -0.738 0.296 ----- -1.179 1.229 0.410 RESID 62 (V): -0.053 0.332 ----- -2.471 -0.171 0.428 RESID 63 (S): -3.118 -0.121 ----- -0.742 2.247 -0.872 RESID 64 (N): 4.669 0.607 ----- 1.079 3.367 1.649 RESID 65 (A): -0.203 0.044 ----- -0.752 -0.253 -0.410 RESID 66 (S): 1.566 ----- ----- 1.574 -0.537 0.170 RESID 67 (E): 3.186 -0.141 ----- 1.191 -0.584 0.568 RESID 68 (T): -8.448 -0.006 ----- -2.686 0.423 -0.760 RESID 69 (K): 0.009 -0.131 ----- -0.533 0.939 -1.361 RESID 70 (G): 7.469 ----- ----- -0.854 ----- -0.290 RESID 71 (L): 0.915 -0.265 ----- 0.167 1.929 0.046 RESID 72 (V): -18.977 -0.152 ----- 1.281 -2.188 0.262 RESID 73 (T): -2.834 0.160 ----- -0.046 0.473 1.065 RESID 74 (G): 5.505 ----- ----- 3.003 ----- 0.864 RESID 75 (I): 6.630 -0.062 ----- 1.190 0.277 0.451 RESID 76 (A): 2.251 -0.222 ----- 1.380 1.012 1.055 RESID 77 (S): -5.287 -0.888 ----- 0.343 0.253 -0.333 RESID 78 (G): -4.573 ----- ----- -0.250 ----- -0.021 RESID 79 (N): -5.060 ----- ----- 1.523 0.884 -0.273 RESID 80 (P): ----- -0.079 ----- 1.002 1.645 ----- RESID 81 (T): -5.254 -0.076 ----- -0.501 0.507 0.599 RESID 82 (I): -1.272 ----- ----- -1.738 -0.749 0.416 RESID 83 (I): -2.383 0.094 ----- 1.946 3.626 0.560 RESID 84 (A): -4.859 -0.944 ----- -0.232 0.453 -0.134 RESID 85 (T): -4.147 0.203 ----- 0.114 1.519 -0.483 RESID 86 (Y): -0.327 -0.032 ----- -0.314 -0.492 0.923 RESID 87 (G): 3.091 ----- ----- 0.776 ----- 0.397 RESID 88 (S): 2.864 -0.272 ----- 0.454 -0.346 0.351 RESID 89 (V): 2.209 -0.144 ----- 0.490 -1.404 0.451 RESID 90 (S): 1.254 0.059 ----- -0.539 -0.185 0.196 RESID 91 (G): 3.491 ----- ----- 0.394 ----- 0.349 RESID 92 (N): -1.407 ----- ----- 0.198 1.588 0.491 RESID 93 (T): 1.205 -0.114 ----- 1.192 0.207 0.289 RESID 94 (I): 4.262 0.037 ----- 1.398 -0.638 -0.524 RESID 95 (L): 1.271 -0.454 ----- 0.302 0.053 0.242 RESID 96 (T): -5.941 0.141 ----- 0.724 1.230 -0.268 RESID 97 (V): 4.021 ----- ----- 1.147 -2.527 0.842 RESID 98 (N): 1.394 -0.155 ----- -0.006 -0.075 0.925 RESID 99 (K): -1.715 -0.129 ----- 0.019 0.453 -0.004 RESID 100 (T): 4.675 -0.156 ----- 0.416 0.803 0.172 RESID 101 (D): 1.323 0.046 ----- 0.630 -0.755 0.528 DATA CS_STAT_INFO N RMS: 4.126 ppm Count: 95 Average Difference: 0.473 +/- 4.121 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 94 Average Difference: 0.022 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 98 Average Difference: -0.229 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 91 Average Difference: -0.281 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 95 Average Difference: -0.277 +/- 0.594 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 117.600 1.938 RESID 2 (N): HA 4.660 4.660 4.503 0.157 RESID 2 (N): CA 53.375 53.375 53.544 -0.169 RESID 2 (N): CB 38.819 38.819 38.469 0.350 RESID 2 (N): H 8.473 8.473 8.054 0.419 RESID 3 (I): N 120.822 120.822 122.028 -1.206 RESID 3 (I): HA 4.134 4.134 4.244 -0.110 RESID 3 (I): CA 61.242 61.242 60.992 0.249 RESID 3 (I): CB 38.795 38.795 37.996 0.799 RESID 3 (I): H 8.075 8.075 8.212 -0.137 RESID 4 (D): N 124.424 124.424 126.197 -1.773 RESID 4 (D): HA 4.621 4.621 4.386 0.235 RESID 4 (D): CA 54.259 54.259 54.900 -0.641 RESID 4 (D): CB 41.158 41.158 41.077 0.081 RESID 4 (D): H 8.438 8.438 8.594 -0.156 RESID 5 (I): N 121.072 121.072 124.722 -3.650 RESID 5 (I): HA 4.223 4.223 4.033 0.190 RESID 5 (I): CA 61.492 61.492 62.995 -1.503 RESID 5 (I): CB 38.607 38.607 38.088 0.519 RESID 5 (I): H 8.142 8.142 8.322 -0.180 RESID 6 (T): N 118.243 118.243 109.954 8.289 RESID 6 (T): HA 4.278 4.278 4.428 -0.150 RESID 6 (T): CA 62.425 62.425 62.640 -0.215 RESID 6 (T): CB 69.891 69.891 69.807 0.084 RESID 6 (T): H 8.367 8.367 7.763 0.604 RESID 7 (V): N 122.730 122.730 119.264 3.466 RESID 7 (V): HA 4.105 4.105 3.635 0.470 RESID 7 (V): CA 62.314 62.314 64.200 -1.886 RESID 7 (V): CB 32.653 32.653 31.329 1.324 RESID 7 (V): H 8.095 8.095 8.322 -0.227 RESID 8 (S): N 119.723 119.723 114.746 4.977 RESID 8 (S): HA 4.390 4.390 4.121 0.269 RESID 8 (S): CA 58.148 58.148 58.684 -0.536 RESID 8 (S): CB 63.988 63.988 63.311 0.677 RESID 8 (S): H 8.352 8.352 8.324 0.028 RESID 9 (A): N 126.516 126.516 123.284 3.232 RESID 9 (A): HA 4.264 4.264 4.123 0.141 RESID 9 (A): CA 52.201 52.201 52.839 -0.638 RESID 9 (A): CB 19.233 19.233 18.865 0.368 RESID 9 (A): H 8.365 8.365 8.267 0.098 RESID 10 (A): N 123.691 123.691 122.084 1.607 RESID 10 (A): HA 4.212 4.212 4.601 -0.389 RESID 10 (A): CA 52.361 52.361 52.346 0.015 RESID 10 (A): CB 19.534 19.534 20.192 -0.658 RESID 10 (A): H 8.342 8.342 8.236 0.106 RESID 11 (T): N 112.866 112.866 113.465 -0.599 RESID 11 (T): HA 4.609 4.609 4.148 0.461 RESID 11 (T): CA 60.251 60.251 62.509 -2.258 RESID 11 (T): CB 71.167 71.167 68.134 3.033 RESID 11 (T): H 8.547 8.547 7.929 0.618 RESID 12 (L): N 125.987 125.987 120.984 5.003 RESID 12 (L): HA 3.428 3.428 4.239 -0.811 RESID 12 (L): CA 56.216 56.216 54.654 1.562 RESID 12 (L): CB 41.294 41.294 42.374 -1.080 RESID 12 (L): H 8.832 8.832 7.774 1.058 RESID 13 (S): N 123.347 123.347 121.534 1.813 RESID 13 (S): HA 4.556 4.556 4.642 -0.086 RESID 13 (S): CA 59.802 59.802 58.765 1.037 RESID 13 (S): CB 64.524 64.524 64.881 -0.357 RESID 13 (S): H 9.143 9.143 8.511 0.632 RESID 14 (S): N 112.067 112.067 115.511 -3.444 RESID 14 (S): HA 4.485 4.485 4.687 -0.202 RESID 14 (S): CA 57.767 57.767 57.718 0.049 RESID 14 (S): CB 64.988 64.988 65.679 -0.691 RESID 14 (S): H 7.901 7.901 7.425 0.476 RESID 15 (I): N 120.108 120.108 120.082 0.026 RESID 15 (I): HA 4.651 4.651 4.337 0.314 RESID 15 (I): CA 60.360 60.360 59.955 0.405 RESID 15 (I): CB 42.627 42.627 42.037 0.590 RESID 15 (I): H 8.611 8.611 8.286 0.325 RESID 16 (S): N 120.978 120.978 121.724 -0.746 RESID 16 (S): HA 4.880 4.880 4.865 0.015 RESID 16 (S): CA 56.389 56.389 57.301 -0.912 RESID 16 (S): CB 65.628 65.628 63.982 1.646 RESID 16 (S): H 8.776 8.776 8.897 -0.121 RESID 17 (I): N 125.961 125.961 125.125 0.836 RESID 17 (I): HA 5.439 5.439 4.686 0.753 RESID 17 (I): CA 59.300 59.300 59.117 0.183 RESID 17 (I): CB 39.536 39.536 39.327 0.209 RESID 17 (I): H 8.838 8.838 8.753 0.085 RESID 18 (S): N 122.774 122.774 122.664 0.110 RESID 18 (S): CA 55.479 55.479 55.546 -0.067 RESID 18 (S): CB 65.090 65.090 64.367 0.723 RESID 18 (S): H 9.101 9.101 8.765 0.336 RESID 19 (P): HA 4.695 4.695 4.700 -0.005 RESID 19 (P): CA 61.685 61.685 62.755 -1.070 RESID 19 (P): CB 34.998 34.998 32.447 2.551 RESID 20 (I): N 117.784 117.784 120.092 -2.308 RESID 20 (I): CA 61.535 61.535 59.718 1.817 RESID 20 (I): CB 39.132 39.132 41.209 -2.078 RESID 20 (I): H 8.214 8.214 8.115 0.099 RESID 21 (N): HA 4.763 4.763 5.198 -0.435 RESID 21 (N): CA 53.566 53.566 53.159 0.407 RESID 21 (N): CB 37.531 37.531 39.193 -1.662 RESID 22 (T): N 114.787 114.787 118.854 -4.067 RESID 22 (T): HA 4.572 4.572 4.598 -0.026 RESID 22 (T): CA 61.231 61.231 60.345 0.886 RESID 22 (T): CB 69.883 69.883 71.297 -1.414 RESID 22 (T): H 8.846 8.846 8.117 0.729 RESID 23 (N): N 119.957 119.957 120.760 -0.803 RESID 23 (N): HA 5.789 5.789 5.223 0.566 RESID 23 (N): CA 52.365 52.365 52.566 -0.201 RESID 23 (N): CB 41.327 41.327 41.265 0.062 RESID 23 (N): H 8.282 8.282 8.640 -0.358 RESID 24 (I): N 118.302 118.302 121.291 -2.989 RESID 24 (I): HA 4.703 4.703 4.498 0.205 RESID 24 (I): CA 59.608 59.608 59.386 0.222 RESID 24 (I): CB 42.498 42.498 42.625 -0.127 RESID 24 (I): H 8.959 8.959 8.793 0.166 RESID 25 (N): N 122.659 122.659 121.382 1.277 RESID 25 (N): HA 5.523 5.523 4.857 0.666 RESID 25 (N): CA 51.274 51.274 52.144 -0.870 RESID 25 (N): CB 39.186 39.186 40.042 -0.856 RESID 25 (N): H 8.376 8.376 8.482 -0.106 RESID 26 (T): N 108.598 108.598 111.501 -2.903 RESID 26 (T): H 8.169 8.169 8.974 -0.805 RESID 27 (T): HA 4.227 4.227 4.000 0.227 RESID 27 (T): CA 64.696 64.696 62.856 1.840 RESID 27 (T): CB 69.914 69.914 69.006 0.908 RESID 28 (V): N 124.010 124.010 118.820 5.190 RESID 28 (V): CA 62.525 62.525 59.433 3.092 RESID 28 (V): H 7.933 7.933 7.736 0.197 RESID 29 (S): CA 58.052 58.052 57.005 1.048 RESID 29 (S): CB 65.012 65.012 64.968 0.044 RESID 30 (K): N 124.031 124.031 124.646 -0.615 RESID 30 (K): HA 4.499 4.499 4.484 0.015 RESID 30 (K): CA 54.855 54.855 54.867 -0.012 RESID 30 (K): CB 37.337 37.337 33.382 3.955 RESID 30 (K): H 9.362 9.362 8.412 0.950 RESID 31 (Q): N 128.579 128.579 124.892 3.687 RESID 31 (Q): HA 3.689 3.689 4.494 -0.805 RESID 31 (Q): CA 56.068 56.068 55.208 0.860 RESID 31 (Q): CB 29.300 29.300 29.909 -0.609 RESID 31 (Q): H 8.720 8.720 8.779 -0.059 RESID 32 (F): N 128.404 128.404 122.025 6.379 RESID 32 (F): HA 4.988 4.988 4.858 0.130 RESID 32 (F): CA 56.319 56.319 55.820 0.499 RESID 32 (F): CB 40.843 40.843 40.172 0.671 RESID 32 (F): H 7.734 7.734 8.201 -0.467 RESID 33 (F): N 114.574 114.574 120.639 -6.065 RESID 33 (F): HA 5.519 5.519 4.612 0.907 RESID 33 (F): CA 56.219 56.219 57.046 -0.827 RESID 33 (F): CB 42.799 42.799 43.243 -0.444 RESID 33 (F): H 9.350 9.350 8.187 1.163 RESID 34 (A): N 123.237 123.237 127.058 -3.821 RESID 34 (A): HA 5.189 5.189 4.941 0.248 RESID 34 (A): CA 49.865 49.865 51.067 -1.202 RESID 34 (A): CB 21.831 21.831 22.069 -0.238 RESID 34 (A): H 8.928 8.928 8.536 0.392 RESID 35 (V): N 122.872 122.872 121.825 1.047 RESID 35 (V): HA 4.657 4.657 4.418 0.239 RESID 35 (V): CA 61.179 61.179 60.270 0.909 RESID 35 (V): CB 34.218 34.218 35.536 -1.318 RESID 35 (V): H 8.943 8.943 8.705 0.238 RESID 36 (G): N 118.442 118.442 112.941 5.501 RESID 36 (G): CA 45.108 45.108 44.182 0.926 RESID 36 (G): H 9.840 9.840 8.881 0.959 RESID 37 (T): N 119.684 119.684 123.065 -3.381 RESID 37 (T): HA 5.021 5.021 5.291 -0.270 RESID 37 (T): CA 62.439 62.439 61.593 0.846 RESID 37 (T): CB 69.781 69.781 70.354 -0.573 RESID 37 (T): H 8.624 8.624 7.875 0.749 RESID 38 (Y): N 126.765 126.765 126.617 0.148 RESID 38 (Y): HA 4.995 4.995 4.693 0.302 RESID 38 (Y): CA 58.011 58.011 58.557 -0.546 RESID 38 (Y): CB 40.909 40.909 39.343 1.566 RESID 38 (Y): H 9.401 9.401 8.442 0.959 RESID 39 (S): N 118.044 118.044 118.086 -0.042 RESID 39 (S): HA 4.083 4.083 4.182 -0.099 RESID 39 (S): CA 61.367 61.367 60.558 0.809 RESID 39 (S): CB 62.722 62.722 63.341 -0.619 RESID 39 (S): H 9.725 9.725 8.549 1.176 RESID 40 (D): N 119.583 119.583 117.925 1.658 RESID 40 (D): HA 4.713 4.713 4.586 0.127 RESID 40 (D): CA 52.738 52.738 53.944 -1.206 RESID 40 (D): CB 40.537 40.537 40.376 0.161 RESID 40 (D): H 7.716 7.716 8.231 -0.515 RESID 41 (G): N 108.650 108.650 108.585 0.065 RESID 41 (G): CA 45.276 45.276 45.059 0.217 RESID 41 (G): H 8.417 8.417 8.031 0.386 RESID 42 (T): N 113.772 113.772 113.621 0.151 RESID 42 (T): CA 62.967 62.967 60.977 1.990 RESID 42 (T): CB 71.053 71.053 71.589 -0.536 RESID 42 (T): H 7.892 7.892 7.805 0.087 RESID 43 (K): N 118.360 118.360 122.595 -4.235 RESID 43 (K): CA 54.610 54.610 55.917 -1.308 RESID 43 (K): CB 36.729 36.729 34.820 1.909 RESID 43 (K): H 8.356 8.356 8.513 -0.157 RESID 44 (A): N 121.532 121.532 129.004 -7.472 RESID 44 (A): HA 4.639 4.639 4.616 0.023 RESID 44 (A): CA 51.411 51.411 51.768 -0.357 RESID 44 (A): CB 23.598 23.598 22.126 1.472 RESID 44 (A): H 8.890 8.890 8.941 -0.051 RESID 45 (D): N 121.587 121.587 124.185 -2.598 RESID 45 (D): HA 4.805 4.805 4.754 0.051 RESID 45 (D): CA 55.272 55.272 55.767 -0.494 RESID 45 (D): CB 40.881 40.881 40.583 0.298 RESID 45 (D): H 8.961 8.961 8.575 0.386 RESID 46 (L): N 128.252 128.252 125.842 2.410 RESID 46 (L): HA 4.838 4.838 5.041 -0.203 RESID 46 (L): CA 53.603 53.603 53.436 0.167 RESID 46 (L): CB 43.920 43.920 44.933 -1.013 RESID 46 (L): H 9.214 9.214 8.199 1.015 RESID 47 (T): N 122.416 122.416 114.208 8.208 RESID 47 (T): HA 4.498 4.498 4.612 -0.114 RESID 47 (T): CB 69.413 69.413 70.326 -0.913 RESID 47 (T): H 8.986 8.986 8.758 0.228 RESID 48 (S): N 109.841 109.841 117.768 -7.927 RESID 48 (S): HA 4.477 4.477 3.907 0.570 RESID 48 (S): CA 60.134 60.134 59.695 0.439 RESID 48 (S): CB 63.846 63.846 62.352 1.494 RESID 48 (S): H 8.735 8.735 8.605 0.130 RESID 49 (S): N 116.988 116.988 114.390 2.598 RESID 49 (S): HA 4.694 4.694 4.006 0.688 RESID 49 (S): CA 59.965 59.965 59.763 0.202 RESID 49 (S): CB 64.972 64.972 63.124 1.848 RESID 49 (S): H 8.066 8.066 8.168 -0.102 RESID 50 (V): N 113.701 113.701 113.280 0.421 RESID 50 (V): HA 4.299 4.299 3.949 0.350 RESID 50 (V): CA 61.079 61.079 59.242 1.837 RESID 50 (V): CB 32.172 32.172 34.345 -2.173 RESID 50 (V): H 7.481 7.481 6.941 0.540 RESID 51 (T): N 116.116 116.116 118.851 -2.735 RESID 51 (T): HA 4.510 4.510 4.271 0.239 RESID 51 (T): CA 62.575 62.575 62.318 0.257 RESID 51 (T): CB 70.008 70.008 69.455 0.553 RESID 51 (T): H 8.998 8.998 8.087 0.911 RESID 52 (W): N 133.471 133.471 127.052 6.419 RESID 52 (W): HA 5.366 5.366 5.529 -0.163 RESID 52 (W): CA 56.750 56.750 55.512 1.238 RESID 52 (W): CB 31.469 31.469 30.988 0.482 RESID 52 (W): H 9.640 9.640 8.530 1.110 RESID 53 (S): N 116.986 116.986 119.461 -2.475 RESID 53 (S): HA 4.593 4.593 4.814 -0.221 RESID 53 (S): CA 58.025 58.025 57.823 0.202 RESID 53 (S): CB 65.888 65.888 65.297 0.591 RESID 53 (S): H 9.980 9.980 8.815 1.165 RESID 54 (S): N 112.794 112.794 122.417 -9.623 RESID 54 (S): HA 5.508 5.508 5.443 0.065 RESID 54 (S): CA 53.568 53.568 56.509 -2.941 RESID 54 (S): CB 66.245 66.245 65.302 0.944 RESID 54 (S): H 8.566 8.566 8.798 -0.232 RESID 55 (S): N 122.420 122.420 119.427 2.993 RESID 55 (S): HA 4.235 4.235 4.271 -0.036 RESID 55 (S): CA 60.526 60.526 59.919 0.607 RESID 55 (S): CB 62.670 62.670 63.422 -0.753 RESID 55 (S): H 9.679 9.679 8.268 1.411 RESID 56 (N): N 118.092 118.092 120.483 -2.391 RESID 56 (N): HA 4.724 4.724 4.682 0.042 RESID 56 (N): CA 53.583 53.583 53.462 0.121 RESID 56 (N): CB 37.883 37.883 39.021 -1.138 RESID 56 (N): H 7.992 7.992 8.327 -0.335 RESID 57 (Q): N 126.746 126.746 123.463 3.283 RESID 57 (Q): HA 4.517 4.517 4.205 0.312 RESID 57 (Q): CA 57.680 57.680 57.843 -0.163 RESID 57 (Q): CB 28.794 28.794 28.520 0.274 RESID 57 (Q): H 9.367 9.367 8.955 0.412 RESID 58 (S): N 113.148 113.148 114.081 -0.933 RESID 58 (S): HA 4.302 4.302 4.354 -0.052 RESID 58 (S): CA 60.091 60.091 60.706 -0.615 RESID 58 (S): CB 63.026 63.026 63.339 -0.313 RESID 58 (S): H 8.203 8.203 8.116 0.087 RESID 59 (Q): N 116.425 116.425 117.464 -1.039 RESID 59 (Q): HA 4.542 4.542 4.522 0.020 RESID 59 (Q): CA 56.180 56.180 55.742 0.438 RESID 59 (Q): CB 29.623 29.623 29.207 0.416 RESID 59 (Q): H 7.278 7.278 7.647 -0.369 RESID 60 (A): N 119.214 119.214 125.072 -5.858 RESID 60 (A): HA 4.904 4.904 4.226 0.678 RESID 60 (A): CA 52.361 52.361 52.301 0.060 RESID 60 (A): CB 22.074 22.074 17.682 4.392 RESID 60 (A): H 8.139 8.139 7.522 0.617 RESID 61 (K): N 120.692 120.692 122.731 -2.039 RESID 61 (K): HA 4.875 4.875 4.753 0.122 RESID 61 (K): CA 53.804 53.804 54.026 -0.222 RESID 61 (K): CB 36.105 36.105 34.867 1.238 RESID 61 (K): H 8.392 8.392 8.218 0.174 RESID 62 (V): N 118.353 118.353 118.476 -0.123 RESID 62 (V): HA 4.934 4.934 4.606 0.328 RESID 62 (V): CA 58.065 58.065 59.476 -1.411 RESID 62 (V): CB 34.564 34.564 34.875 -0.311 RESID 62 (V): H 8.724 8.724 8.402 0.322 RESID 63 (S): N 119.944 119.944 120.918 -0.974 RESID 63 (S): HA 4.346 4.346 4.681 -0.335 RESID 63 (S): CA 57.530 57.530 58.098 -0.568 RESID 63 (S): CB 63.859 63.859 62.984 0.875 RESID 63 (S): H 7.860 7.860 8.254 -0.394 RESID 64 (N): N 124.532 124.532 123.116 1.416 RESID 64 (N): HA 5.246 5.246 5.151 0.095 RESID 64 (N): CA 53.380 53.380 52.108 1.272 RESID 64 (N): CB 41.513 41.513 38.196 3.317 RESID 64 (N): H 9.151 9.151 8.613 0.538 RESID 65 (A): N 126.870 126.870 126.094 0.776 RESID 65 (A): HA 4.309 4.309 4.558 -0.249 RESID 65 (A): CA 52.330 52.330 52.949 -0.619 RESID 65 (A): CB 18.544 18.544 19.180 -0.636 RESID 65 (A): H 8.115 8.115 8.013 0.102 RESID 66 (S): N 116.292 116.292 114.798 1.494 RESID 66 (S): CA 62.570 62.570 59.840 2.730 RESID 66 (S): CB 63.073 63.073 62.997 0.076 RESID 66 (S): H 8.743 8.743 8.058 0.685 RESID 67 (E): N 117.021 117.021 114.264 2.757 RESID 67 (E): HA 4.216 4.216 4.228 -0.011 RESID 67 (E): CA 58.873 58.873 57.994 0.879 RESID 67 (E): CB 29.559 29.559 28.517 1.042 RESID 67 (E): H 9.186 9.186 8.662 0.524 RESID 68 (T): N 107.110 107.110 109.992 -2.882 RESID 68 (T): HA 4.796 4.796 4.513 0.283 RESID 68 (T): CA 59.162 59.162 61.617 -2.455 RESID 68 (T): CB 69.331 69.331 68.487 0.844 RESID 68 (T): H 7.369 7.369 8.137 -0.768 RESID 69 (K): N 122.826 122.826 119.498 3.328 RESID 69 (K): HA 3.669 3.669 4.423 -0.754 RESID 69 (K): CA 58.248 58.248 56.198 2.050 RESID 69 (K): CB 33.057 33.057 33.057 0.000 RESID 69 (K): H 6.924 6.924 7.537 -0.613 RESID 70 (G): N 111.617 111.617 107.789 3.828 RESID 70 (G): CA 44.445 44.445 45.250 -0.805 RESID 70 (G): H 7.947 7.947 7.754 0.193 RESID 71 (L): N 120.786 120.786 117.820 2.966 RESID 71 (L): HA 4.052 4.052 4.431 -0.379 RESID 71 (L): CA 55.592 55.592 55.742 -0.150 RESID 71 (L): CB 43.108 43.108 41.306 1.802 RESID 71 (L): H 7.782 7.782 7.740 0.042 RESID 72 (V): N 107.012 107.012 116.811 -9.799 RESID 72 (V): HA 4.631 4.631 4.839 -0.208 RESID 72 (V): CA 61.518 61.518 59.741 1.777 RESID 72 (V): CB 32.751 32.751 32.757 -0.006 RESID 72 (V): H 8.972 8.972 8.333 0.639 RESID 73 (T): N 121.860 121.860 122.286 -0.426 RESID 73 (T): HA 4.764 4.764 5.078 -0.314 RESID 73 (T): CA 61.299 61.299 60.682 0.617 RESID 73 (T): CB 71.624 71.624 71.733 -0.109 RESID 73 (T): H 8.939 8.939 8.092 0.847 RESID 74 (G): N 114.171 114.171 109.841 4.330 RESID 74 (G): CA 46.346 46.346 43.989 2.357 RESID 74 (G): H 9.194 9.194 7.894 1.300 RESID 75 (I): N 126.338 126.338 119.792 6.546 RESID 75 (I): HA 4.117 4.117 4.252 -0.135 RESID 75 (I): CA 61.735 61.735 61.626 0.109 RESID 75 (I): CB 38.859 38.859 39.416 -0.557 RESID 75 (I): H 8.910 8.910 8.177 0.733 RESID 76 (A): N 122.268 122.268 121.428 0.840 RESID 76 (A): HA 4.391 4.391 4.628 -0.237 RESID 76 (A): CA 51.898 51.898 50.417 1.481 RESID 76 (A): CB 21.985 21.985 20.981 1.004 RESID 76 (A): H 8.410 8.410 7.529 0.881 RESID 77 (S): N 110.536 110.536 116.106 -5.570 RESID 77 (S): HA 3.998 3.998 4.605 -0.607 RESID 77 (S): CA 58.637 58.637 58.426 0.211 RESID 77 (S): CB 64.148 64.148 64.460 -0.312 RESID 77 (S): H 8.086 8.086 8.514 -0.428 RESID 78 (G): N 108.428 108.428 109.179 -0.751 RESID 78 (G): CA 44.544 44.544 44.608 -0.064 RESID 78 (G): H 8.051 8.051 8.068 -0.017 RESID 79 (N): N 116.152 116.152 121.467 -5.315 RESID 79 (N): CA 51.395 51.395 49.723 1.672 RESID 79 (N): CB 39.858 39.858 38.960 0.898 RESID 79 (N): H 8.222 8.222 8.503 -0.281 RESID 80 (P): HA 4.433 4.433 4.512 -0.079 RESID 80 (P): CA 63.499 63.499 62.785 0.714 RESID 80 (P): CB 32.002 32.002 30.095 1.907 RESID 81 (T): N 115.077 115.077 119.052 -3.975 RESID 81 (T): HA 4.838 4.838 4.798 0.040 RESID 81 (T): CA 61.792 61.792 62.517 -0.725 RESID 81 (T): CB 70.635 70.635 70.096 0.539 RESID 81 (T): H 8.754 8.754 8.149 0.605 RESID 82 (I): N 126.538 126.538 123.524 3.014 RESID 82 (I): CA 57.728 57.728 59.636 -1.908 RESID 82 (I): CB 36.731 36.731 39.835 -3.104 RESID 82 (I): H 8.986 8.986 8.810 0.176 RESID 83 (I): N 126.649 126.649 127.562 -0.913 RESID 83 (I): HA 4.642 4.642 4.808 -0.166 RESID 83 (I): CA 60.636 60.636 58.848 1.788 RESID 83 (I): CB 40.952 40.952 42.030 -1.078 RESID 83 (I): H 8.973 8.973 8.379 0.594 RESID 84 (A): N 126.429 126.429 131.949 -5.520 RESID 84 (A): HA 4.495 4.495 5.643 -1.148 RESID 84 (A): CA 49.741 49.741 49.845 -0.104 RESID 84 (A): CB 21.444 21.444 21.781 -0.337 RESID 84 (A): H 8.423 8.423 8.669 -0.246 RESID 85 (T): N 116.628 116.628 116.735 -0.107 RESID 85 (T): HA 4.819 4.819 4.706 0.113 RESID 85 (T): CA 61.556 61.556 60.672 0.884 RESID 85 (T): CB 71.694 71.694 70.693 1.001 RESID 85 (T): H 8.147 8.147 8.710 -0.562 RESID 86 (Y): N 127.831 127.831 128.420 -0.589 RESID 86 (Y): HA 4.601 4.601 4.741 -0.140 RESID 86 (Y): CA 57.703 57.703 58.063 -0.360 RESID 86 (Y): CB 40.488 40.488 40.476 0.012 RESID 86 (Y): H 9.123 9.123 8.260 0.863 RESID 87 (G): N 118.193 118.193 117.166 1.027 RESID 87 (G): CA 47.004 47.004 45.906 1.098 RESID 87 (G): H 8.760 8.760 8.569 0.191 RESID 88 (S): N 121.951 121.951 119.146 2.805 RESID 88 (S): HA 4.339 4.339 4.541 -0.202 RESID 88 (S): CA 58.673 58.673 57.645 1.028 RESID 88 (S): CB 63.569 63.569 63.760 -0.191 RESID 88 (S): H 8.768 8.768 8.368 0.400 RESID 89 (V): N 124.193 124.193 121.696 2.497 RESID 89 (V): HA 4.235 4.235 4.325 -0.090 RESID 89 (V): CA 61.891 61.891 61.368 0.522 RESID 89 (V): CB 33.106 33.106 34.862 -1.756 RESID 89 (V): H 7.860 7.860 7.268 0.592 RESID 90 (S): N 118.986 118.986 119.494 -0.508 RESID 90 (S): HA 5.503 5.503 5.256 0.247 RESID 90 (S): CA 56.541 56.541 56.832 -0.291 RESID 90 (S): CB 66.805 66.805 66.893 -0.088 RESID 90 (S): H 8.523 8.523 8.425 0.098 RESID 91 (G): N 111.324 111.324 107.670 3.654 RESID 91 (G): CA 44.248 44.248 44.165 0.083 RESID 91 (G): H 8.961 8.961 8.678 0.283 RESID 92 (N): N 114.845 114.845 116.742 -1.897 RESID 92 (N): CA 52.858 52.858 52.366 0.492 RESID 92 (N): CB 43.278 43.278 42.086 1.192 RESID 92 (N): H 8.730 8.730 8.244 0.486 RESID 93 (T): N 114.421 114.421 117.528 -3.107 RESID 93 (T): HA 4.659 4.659 4.702 -0.043 RESID 93 (T): CA 61.877 61.877 61.721 0.156 RESID 93 (T): CB 70.809 70.809 71.348 -0.539 RESID 93 (T): H 8.917 8.917 8.875 0.042 RESID 94 (I): N 125.766 125.766 123.494 2.272 RESID 94 (I): HA 4.539 4.539 4.547 -0.008 RESID 94 (I): CA 61.434 61.434 59.931 1.502 RESID 94 (I): CB 39.229 39.229 40.393 -1.164 RESID 94 (I): H 8.012 8.012 8.564 -0.552 RESID 95 (L): N 129.200 129.200 126.735 2.465 RESID 95 (L): HA 4.679 4.679 5.261 -0.582 RESID 95 (L): CA 53.767 53.767 53.471 0.296 RESID 95 (L): CB 45.660 45.660 46.375 -0.715 RESID 95 (L): H 8.780 8.780 7.931 0.849 RESID 96 (T): N 117.640 117.640 122.343 -4.703 RESID 96 (T): HA 4.729 4.729 4.660 0.069 RESID 96 (T): CA 62.806 62.806 61.802 1.004 RESID 96 (T): CB 70.447 70.447 69.451 0.996 RESID 96 (T): H 7.889 7.889 8.055 -0.166 RESID 97 (V): N 127.422 127.422 122.710 4.712 RESID 97 (V): CA 60.599 60.599 59.155 1.444 RESID 97 (V): CB 31.387 31.387 34.078 -2.691 RESID 97 (V): H 9.125 9.125 8.435 0.690 RESID 98 (N): N 126.554 126.554 126.278 0.276 RESID 98 (N): HA 4.820 4.820 4.769 0.051 RESID 98 (N): CA 52.751 52.751 52.586 0.165 RESID 98 (N): CB 40.805 40.805 38.056 2.749 RESID 98 (N): H 8.990 8.990 8.428 0.562 RESID 99 (K): N 122.429 122.429 123.250 -0.821 RESID 99 (K): HA 4.411 4.411 4.214 0.197 RESID 99 (K): CA 56.554 56.554 56.848 -0.294 RESID 99 (K): CB 33.122 33.122 31.680 1.442 RESID 99 (K): H 8.543 8.543 7.565 0.978 RESID 100 (T): N 119.080 119.080 119.235 -0.155 RESID 100 (T): HA 4.308 4.308 4.410 -0.102 RESID 100 (T): CA 62.162 62.162 61.954 0.208 RESID 100 (T): CB 69.881 69.881 68.873 1.008 RESID 100 (T): H 8.407 8.407 8.282 0.125 RESID 101 (D): N 123.942 123.942 122.255 1.687 RESID 101 (D): HA 4.655 4.655 4.723 -0.068 RESID 101 (D): CA 54.559 54.559 54.705 -0.146 RESID 101 (D): CB 41.111 41.111 42.106 -0.995 RESID 101 (D): H 8.561 8.561 7.781 0.780 N HA C CA CB H RESID 3 (I): -1.206 -0.110 ----- 0.249 0.799 -0.137 RESID 4 (D): -1.773 0.235 ----- -0.641 0.081 -0.156 RESID 5 (I): -3.650 0.190 ----- -1.503 0.519 -0.180 RESID 6 (T): 8.289 -0.150 ----- -0.215 0.084 0.604 RESID 7 (V): 3.466 0.470 ----- -1.886 1.324 -0.227 RESID 8 (S): 4.977 0.269 ----- -0.536 0.677 0.028 RESID 9 (A): 3.232 0.141 ----- -0.638 0.368 0.098 RESID 10 (A): 1.607 -0.389 ----- 0.015 -0.658 0.106 RESID 11 (T): -0.599 0.461 ----- -2.258 3.033 0.618 RESID 12 (L): 5.003 -0.811 ----- 1.562 -1.080 1.058 RESID 13 (S): 1.813 -0.086 ----- 1.037 -0.357 0.632 RESID 14 (S): -3.444 -0.202 ----- 0.049 -0.691 0.476 RESID 15 (I): 0.026 0.314 ----- 0.405 0.590 0.325 RESID 16 (S): -0.746 0.015 ----- -0.912 1.646 -0.121 RESID 17 (I): 0.836 0.753 ----- 0.183 0.209 0.085 RESID 18 (S): 0.110 ----- ----- -0.067 0.723 0.336 RESID 19 (P): ----- -0.005 ----- -1.070 2.551 ----- RESID 20 (I): -2.308 ----- ----- 1.817 -2.078 0.099 RESID 21 (N): ----- -0.435 ----- 0.407 -1.662 ----- RESID 22 (T): -4.067 -0.026 ----- 0.886 -1.414 0.729 RESID 23 (N): -0.803 0.566 ----- -0.201 0.062 -0.358 RESID 24 (I): -2.989 0.205 ----- 0.222 -0.127 0.166 RESID 25 (N): 1.277 0.666 ----- -0.870 -0.856 -0.106 RESID 26 (T): -2.903 ----- ----- ----- ----- -0.805 RESID 27 (T): ----- 0.227 ----- 1.840 0.908 ----- RESID 28 (V): 5.190 ----- ----- 3.092 ----- 0.197 RESID 29 (S): ----- ----- ----- 1.048 0.044 ----- RESID 30 (K): -0.615 0.015 ----- -0.012 3.955 0.950 RESID 31 (Q): 3.687 -0.805 ----- 0.860 -0.609 -0.059 RESID 32 (F): 6.379 0.130 ----- 0.499 0.671 -0.467 RESID 33 (F): -6.065 0.907 ----- -0.827 -0.444 1.163 RESID 34 (A): -3.821 0.248 ----- -1.202 -0.238 0.392 RESID 35 (V): 1.047 0.239 ----- 0.909 -1.318 0.238 RESID 36 (G): 5.501 ----- ----- 0.926 ----- 0.959 RESID 37 (T): -3.381 -0.270 ----- 0.846 -0.573 0.749 RESID 38 (Y): 0.148 0.302 ----- -0.546 1.566 0.959 RESID 39 (S): -0.042 -0.099 ----- 0.809 -0.619 1.176 RESID 40 (D): 1.658 0.127 ----- -1.206 0.161 -0.515 RESID 41 (G): 0.065 ----- ----- 0.217 ----- 0.386 RESID 42 (T): 0.151 ----- ----- 1.990 -0.536 0.087 RESID 43 (K): -4.235 ----- ----- -1.308 1.909 -0.157 RESID 44 (A): -7.472 0.023 ----- -0.357 1.472 -0.051 RESID 45 (D): -2.598 0.051 ----- -0.494 0.298 0.386 RESID 46 (L): 2.410 -0.203 ----- 0.167 -1.013 1.015 RESID 47 (T): 8.208 -0.114 ----- ----- -0.913 0.228 RESID 48 (S): -7.927 0.570 ----- 0.439 1.494 0.130 RESID 49 (S): 2.598 0.688 ----- 0.202 1.848 -0.102 RESID 50 (V): 0.421 0.350 ----- 1.837 -2.173 0.540 RESID 51 (T): -2.735 0.239 ----- 0.257 0.553 0.911 RESID 52 (W): 6.419 -0.163 ----- 1.238 0.482 1.110 RESID 53 (S): -2.475 -0.221 ----- 0.202 0.591 1.165 RESID 54 (S): -9.623 0.065 ----- -2.941 0.944 -0.232 RESID 55 (S): 2.993 -0.036 ----- 0.607 -0.753 1.411 RESID 56 (N): -2.391 0.042 ----- 0.121 -1.138 -0.335 RESID 57 (Q): 3.283 0.312 ----- -0.163 0.274 0.412 RESID 58 (S): -0.933 -0.052 ----- -0.615 -0.313 0.087 RESID 59 (Q): -1.039 0.020 ----- 0.438 0.416 -0.369 RESID 60 (A): -5.858 0.678 ----- 0.060 4.392 0.617 RESID 61 (K): -2.039 0.122 ----- -0.222 1.238 0.174 RESID 62 (V): -0.123 0.328 ----- -1.411 -0.311 0.322 RESID 63 (S): -0.974 -0.335 ----- -0.568 0.875 -0.394 RESID 64 (N): 1.416 0.095 ----- 1.272 3.317 0.538 RESID 65 (A): 0.776 -0.249 ----- -0.619 -0.636 0.102 RESID 66 (S): 1.494 ----- ----- 2.730 0.076 0.685 RESID 67 (E): 2.757 -0.011 ----- 0.879 1.042 0.524 RESID 68 (T): -2.882 0.283 ----- -2.455 0.844 -0.768 RESID 69 (K): 3.328 -0.754 ----- 2.050 0.000 -0.613 RESID 70 (G): 3.828 ----- ----- -0.805 ----- 0.193 RESID 71 (L): 2.966 -0.379 ----- -0.150 1.802 0.042 RESID 72 (V): -9.799 -0.208 ----- 1.777 -0.006 0.639 RESID 73 (T): -0.426 -0.314 ----- 0.617 -0.109 0.847 RESID 74 (G): 4.330 ----- ----- 2.357 ----- 1.300 RESID 75 (I): 6.546 -0.135 ----- 0.109 -0.557 0.733 RESID 76 (A): 0.840 -0.237 ----- 1.481 1.004 0.881 RESID 77 (S): -5.570 -0.607 ----- 0.211 -0.312 -0.428 RESID 78 (G): -0.751 ----- ----- -0.064 ----- -0.017 RESID 79 (N): -5.315 ----- ----- 1.672 0.898 -0.281 RESID 80 (P): ----- -0.079 ----- 0.714 1.907 ----- RESID 81 (T): -3.975 0.040 ----- -0.725 0.539 0.605 RESID 82 (I): 3.014 ----- ----- -1.908 -3.104 0.176 RESID 83 (I): -0.913 -0.166 ----- 1.788 -1.078 0.594 RESID 84 (A): -5.520 -1.148 ----- -0.104 -0.337 -0.246 RESID 85 (T): -0.107 0.113 ----- 0.884 1.001 -0.562 RESID 86 (Y): -0.589 -0.140 ----- -0.360 0.012 0.863 RESID 87 (G): 1.027 ----- ----- 1.098 ----- 0.191 RESID 88 (S): 2.805 -0.202 ----- 1.028 -0.191 0.400 RESID 89 (V): 2.497 -0.090 ----- 0.522 -1.756 0.592 RESID 90 (S): -0.508 0.247 ----- -0.291 -0.088 0.098 RESID 91 (G): 3.654 ----- ----- 0.083 ----- 0.283 RESID 92 (N): -1.897 ----- ----- 0.492 1.192 0.486 RESID 93 (T): -3.107 -0.043 ----- 0.156 -0.539 0.042 RESID 94 (I): 2.272 -0.008 ----- 1.502 -1.164 -0.552 RESID 95 (L): 2.465 -0.582 ----- 0.296 -0.715 0.849 RESID 96 (T): -4.703 0.069 ----- 1.004 0.996 -0.166 RESID 97 (V): 4.712 ----- ----- 1.444 -2.691 0.690 RESID 98 (N): 0.276 0.051 ----- 0.165 2.749 0.562 RESID 99 (K): -0.821 0.197 ----- -0.294 1.442 0.978 RESID 100 (T): -0.155 -0.102 ----- 0.208 1.008 0.125 RESID 101 (D): 1.687 -0.068 ----- -0.146 -0.995 0.780 DATA CS_STAT_INFO N RMS: 3.658 ppm Count: 95 Average Difference: 0.005 +/- 3.677 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 94 Average Difference: 0.006 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 98 Average Difference: -0.217 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 91 Average Difference: -0.250 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 95 Average Difference: -0.294 +/- 0.504 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 122.094 -2.556 RESID 2 (N): HA 4.660 4.660 5.121 -0.461 RESID 2 (N): CA 53.375 53.375 52.400 0.975 RESID 2 (N): CB 38.819 38.819 40.108 -1.288 RESID 2 (N): H 8.473 8.473 8.265 0.208 RESID 3 (I): N 120.822 120.822 120.950 -0.128 RESID 3 (I): HA 4.134 4.134 4.260 -0.126 RESID 3 (I): CA 61.242 61.242 61.037 0.205 RESID 3 (I): CB 38.795 38.795 39.942 -1.147 RESID 3 (I): H 8.075 8.075 8.472 -0.397 RESID 4 (D): N 124.424 124.424 127.140 -2.716 RESID 4 (D): HA 4.621 4.621 4.479 0.142 RESID 4 (D): CA 54.259 54.259 55.044 -0.785 RESID 4 (D): CB 41.158 41.158 41.023 0.135 RESID 4 (D): H 8.438 8.438 8.667 -0.229 RESID 5 (I): N 121.072 121.072 119.346 1.726 RESID 5 (I): HA 4.223 4.223 3.792 0.431 RESID 5 (I): CA 61.492 61.492 61.441 0.051 RESID 5 (I): CB 38.607 38.607 37.675 0.932 RESID 5 (I): H 8.142 8.142 7.756 0.386 RESID 6 (T): N 118.243 118.243 116.607 1.636 RESID 6 (T): HA 4.278 4.278 4.533 -0.255 RESID 6 (T): CA 62.425 62.425 61.841 0.584 RESID 6 (T): CB 69.891 69.891 69.426 0.465 RESID 6 (T): H 8.367 8.367 8.199 0.168 RESID 7 (V): N 122.730 122.730 123.332 -0.602 RESID 7 (V): HA 4.105 4.105 4.380 -0.275 RESID 7 (V): CA 62.314 62.314 62.377 -0.063 RESID 7 (V): CB 32.653 32.653 32.496 0.157 RESID 7 (V): H 8.095 8.095 7.979 0.116 RESID 8 (S): N 119.723 119.723 118.226 1.497 RESID 8 (S): HA 4.390 4.390 4.751 -0.361 RESID 8 (S): CA 58.148 58.148 58.392 -0.244 RESID 8 (S): CB 63.988 63.988 64.007 -0.019 RESID 8 (S): H 8.352 8.352 8.392 -0.040 RESID 9 (A): N 126.516 126.516 122.972 3.544 RESID 9 (A): HA 4.264 4.264 4.662 -0.398 RESID 9 (A): CA 52.201 52.201 52.489 -0.288 RESID 9 (A): CB 19.233 19.233 19.303 -0.070 RESID 9 (A): H 8.365 8.365 7.567 0.798 RESID 10 (A): N 123.691 123.691 124.271 -0.580 RESID 10 (A): HA 4.212 4.212 4.351 -0.139 RESID 10 (A): CA 52.361 52.361 53.643 -1.282 RESID 10 (A): CB 19.534 19.534 19.662 -0.128 RESID 10 (A): H 8.342 8.342 8.543 -0.201 RESID 11 (T): N 112.866 112.866 112.689 0.177 RESID 11 (T): HA 4.609 4.609 4.543 0.066 RESID 11 (T): CA 60.251 60.251 61.931 -1.680 RESID 11 (T): CB 71.167 71.167 70.011 1.156 RESID 11 (T): H 8.547 8.547 8.107 0.440 RESID 12 (L): N 125.987 125.987 123.661 2.326 RESID 12 (L): HA 3.428 3.428 4.259 -0.831 RESID 12 (L): CA 56.216 56.216 54.219 1.997 RESID 12 (L): CB 41.294 41.294 41.938 -0.644 RESID 12 (L): H 8.832 8.832 8.054 0.778 RESID 13 (S): N 123.347 123.347 119.992 3.355 RESID 13 (S): HA 4.556 4.556 4.485 0.071 RESID 13 (S): CA 59.802 59.802 58.883 0.919 RESID 13 (S): CB 64.524 64.524 65.022 -0.498 RESID 13 (S): H 9.143 9.143 8.377 0.766 RESID 14 (S): N 112.067 112.067 115.921 -3.854 RESID 14 (S): HA 4.485 4.485 4.836 -0.351 RESID 14 (S): CA 57.767 57.767 57.474 0.293 RESID 14 (S): CB 64.988 64.988 65.960 -0.973 RESID 14 (S): H 7.901 7.901 7.510 0.391 RESID 15 (I): N 120.108 120.108 121.486 -1.378 RESID 15 (I): HA 4.651 4.651 4.818 -0.167 RESID 15 (I): CA 60.360 60.360 58.806 1.554 RESID 15 (I): CB 42.627 42.627 41.443 1.184 RESID 15 (I): H 8.611 8.611 8.346 0.265 RESID 16 (S): N 120.978 120.978 120.226 0.752 RESID 16 (S): HA 4.880 4.880 4.855 0.025 RESID 16 (S): CA 56.389 56.389 56.967 -0.578 RESID 16 (S): CB 65.628 65.628 64.344 1.284 RESID 16 (S): H 8.776 8.776 8.820 -0.044 RESID 17 (I): N 125.961 125.961 125.407 0.554 RESID 17 (I): HA 5.439 5.439 5.178 0.261 RESID 17 (I): CA 59.300 59.300 58.988 0.312 RESID 17 (I): CB 39.536 39.536 41.066 -1.530 RESID 17 (I): H 8.838 8.838 8.782 0.056 RESID 18 (S): N 122.774 122.774 120.944 1.830 RESID 18 (S): CA 55.479 55.479 56.258 -0.779 RESID 18 (S): CB 65.090 65.090 63.907 1.183 RESID 18 (S): H 9.101 9.101 8.740 0.361 RESID 19 (P): HA 4.695 4.695 4.541 0.154 RESID 19 (P): CA 61.685 61.685 62.843 -1.157 RESID 19 (P): CB 34.998 34.998 32.271 2.727 RESID 20 (I): N 117.784 117.784 119.730 -1.946 RESID 20 (I): CA 61.535 61.535 60.889 0.645 RESID 20 (I): CB 39.132 39.132 41.559 -2.427 RESID 20 (I): H 8.214 8.214 8.186 0.028 RESID 21 (N): HA 4.763 4.763 5.441 -0.678 RESID 21 (N): CA 53.566 53.566 52.099 1.467 RESID 21 (N): CB 37.531 37.531 39.425 -1.894 RESID 22 (T): N 114.787 114.787 118.099 -3.312 RESID 22 (T): HA 4.572 4.572 4.659 -0.087 RESID 22 (T): CA 61.231 61.231 60.601 0.630 RESID 22 (T): CB 69.883 69.883 71.266 -1.383 RESID 22 (T): H 8.846 8.846 8.181 0.665 RESID 23 (N): N 119.957 119.957 121.263 -1.306 RESID 23 (N): HA 5.789 5.789 5.149 0.640 RESID 23 (N): CA 52.365 52.365 52.846 -0.481 RESID 23 (N): CB 41.327 41.327 40.047 1.280 RESID 23 (N): H 8.282 8.282 8.737 -0.455 RESID 24 (I): N 118.302 118.302 121.577 -3.275 RESID 24 (I): HA 4.703 4.703 4.364 0.339 RESID 24 (I): CA 59.608 59.608 59.808 -0.200 RESID 24 (I): CB 42.498 42.498 42.864 -0.366 RESID 24 (I): H 8.959 8.959 8.741 0.218 RESID 25 (N): N 122.659 122.659 120.502 2.157 RESID 25 (N): HA 5.523 5.523 4.933 0.590 RESID 25 (N): CA 51.274 51.274 52.492 -1.218 RESID 25 (N): CB 39.186 39.186 40.611 -1.425 RESID 25 (N): H 8.376 8.376 8.647 -0.271 RESID 26 (T): N 108.598 108.598 115.422 -6.824 RESID 26 (T): H 8.169 8.169 8.842 -0.673 RESID 27 (T): HA 4.227 4.227 4.563 -0.336 RESID 27 (T): CA 64.696 64.696 61.253 3.443 RESID 27 (T): CB 69.914 69.914 69.696 0.218 RESID 28 (V): N 124.010 124.010 126.293 -2.283 RESID 28 (V): CA 62.525 62.525 61.542 0.983 RESID 28 (V): H 7.933 7.933 8.714 -0.781 RESID 29 (S): CA 58.052 58.052 56.917 1.135 RESID 29 (S): CB 65.012 65.012 64.586 0.426 RESID 30 (K): N 124.031 124.031 125.819 -1.788 RESID 30 (K): HA 4.499 4.499 4.653 -0.154 RESID 30 (K): CA 54.855 54.855 54.362 0.493 RESID 30 (K): CB 37.337 37.337 34.394 2.943 RESID 30 (K): H 9.362 9.362 8.583 0.779 RESID 31 (Q): N 128.579 128.579 124.765 3.814 RESID 31 (Q): HA 3.689 3.689 4.499 -0.810 RESID 31 (Q): CA 56.068 56.068 54.541 1.527 RESID 31 (Q): CB 29.300 29.300 29.239 0.061 RESID 31 (Q): H 8.720 8.720 8.727 -0.007 RESID 32 (F): N 128.404 128.404 122.303 6.101 RESID 32 (F): HA 4.988 4.988 4.860 0.128 RESID 32 (F): CA 56.319 56.319 55.239 1.079 RESID 32 (F): CB 40.843 40.843 41.130 -0.287 RESID 32 (F): H 7.734 7.734 7.945 -0.211 RESID 33 (F): N 114.574 114.574 120.077 -5.503 RESID 33 (F): HA 5.519 5.519 4.655 0.864 RESID 33 (F): CA 56.219 56.219 57.247 -1.028 RESID 33 (F): CB 42.799 42.799 43.815 -1.016 RESID 33 (F): H 9.350 9.350 8.170 1.180 RESID 34 (A): N 123.237 123.237 128.191 -4.954 RESID 34 (A): HA 5.189 5.189 5.469 -0.280 RESID 34 (A): CA 49.865 49.865 50.996 -1.131 RESID 34 (A): CB 21.831 21.831 21.367 0.464 RESID 34 (A): H 8.928 8.928 7.945 0.983 RESID 35 (V): N 122.872 122.872 119.523 3.349 RESID 35 (V): HA 4.657 4.657 5.026 -0.369 RESID 35 (V): CA 61.179 61.179 59.353 1.826 RESID 35 (V): CB 34.218 34.218 34.831 -0.613 RESID 35 (V): H 8.943 8.943 8.679 0.264 RESID 36 (G): N 118.442 118.442 111.851 6.591 RESID 36 (G): CA 45.108 45.108 43.767 1.341 RESID 36 (G): H 9.840 9.840 9.023 0.817 RESID 37 (T): N 119.684 119.684 122.765 -3.081 RESID 37 (T): HA 5.021 5.021 5.316 -0.295 RESID 37 (T): CA 62.439 62.439 61.521 0.918 RESID 37 (T): CB 69.781 69.781 70.128 -0.347 RESID 37 (T): H 8.624 8.624 8.362 0.262 RESID 38 (Y): N 126.765 126.765 126.833 -0.068 RESID 38 (Y): HA 4.995 4.995 5.067 -0.072 RESID 38 (Y): CA 58.011 58.011 57.688 0.323 RESID 38 (Y): CB 40.909 40.909 39.039 1.870 RESID 38 (Y): H 9.401 9.401 8.446 0.955 RESID 39 (S): N 118.044 118.044 119.502 -1.458 RESID 39 (S): HA 4.083 4.083 4.225 -0.142 RESID 39 (S): CA 61.367 61.367 60.966 0.401 RESID 39 (S): CB 62.722 62.722 62.924 -0.202 RESID 39 (S): H 9.725 9.725 8.725 1.000 RESID 40 (D): N 119.583 119.583 120.774 -1.191 RESID 40 (D): HA 4.713 4.713 4.666 0.047 RESID 40 (D): CA 52.738 52.738 54.807 -2.069 RESID 40 (D): CB 40.537 40.537 40.918 -0.381 RESID 40 (D): H 7.716 7.716 8.253 -0.537 RESID 41 (G): N 108.650 108.650 107.384 1.266 RESID 41 (G): CA 45.276 45.276 45.156 0.120 RESID 41 (G): H 8.417 8.417 8.047 0.370 RESID 42 (T): N 113.772 113.772 112.910 0.862 RESID 42 (T): CA 62.967 62.967 60.581 2.386 RESID 42 (T): CB 71.053 71.053 71.638 -0.585 RESID 42 (T): H 7.892 7.892 7.830 0.062 RESID 43 (K): N 118.360 118.360 121.405 -3.045 RESID 43 (K): CA 54.610 54.610 56.059 -1.448 RESID 43 (K): CB 36.729 36.729 35.551 1.178 RESID 43 (K): H 8.356 8.356 8.423 -0.067 RESID 44 (A): N 121.532 121.532 128.815 -7.283 RESID 44 (A): HA 4.639 4.639 4.871 -0.232 RESID 44 (A): CA 51.411 51.411 51.294 0.117 RESID 44 (A): CB 23.598 23.598 22.444 1.154 RESID 44 (A): H 8.890 8.890 8.983 -0.093 RESID 45 (D): N 121.587 121.587 125.412 -3.825 RESID 45 (D): HA 4.805 4.805 4.590 0.215 RESID 45 (D): CA 55.272 55.272 55.113 0.159 RESID 45 (D): CB 40.881 40.881 38.846 2.035 RESID 45 (D): H 8.961 8.961 8.726 0.235 RESID 46 (L): N 128.252 128.252 121.926 6.326 RESID 46 (L): HA 4.838 4.838 4.734 0.104 RESID 46 (L): CA 53.603 53.603 53.755 -0.152 RESID 46 (L): CB 43.920 43.920 43.666 0.254 RESID 46 (L): H 9.214 9.214 8.003 1.211 RESID 47 (T): N 122.416 122.416 119.665 2.751 RESID 47 (T): HA 4.498 4.498 4.498 -0.000 RESID 47 (T): CB 69.413 69.413 69.466 -0.053 RESID 47 (T): H 8.986 8.986 9.163 -0.177 RESID 48 (S): N 109.841 109.841 119.494 -9.653 RESID 48 (S): HA 4.477 4.477 4.709 -0.232 RESID 48 (S): CA 60.134 60.134 61.496 -1.362 RESID 48 (S): CB 63.846 63.846 62.751 1.095 RESID 48 (S): H 8.735 8.735 7.717 1.018 RESID 49 (S): N 116.988 116.988 115.118 1.870 RESID 49 (S): HA 4.694 4.694 4.341 0.353 RESID 49 (S): CA 59.965 59.965 59.492 0.473 RESID 49 (S): CB 64.972 64.972 63.335 1.637 RESID 49 (S): H 8.066 8.066 8.077 -0.011 RESID 50 (V): N 113.701 113.701 116.640 -2.939 RESID 50 (V): HA 4.299 4.299 3.909 0.390 RESID 50 (V): CA 61.079 61.079 59.309 1.770 RESID 50 (V): CB 32.172 32.172 33.108 -0.936 RESID 50 (V): H 7.481 7.481 7.094 0.387 RESID 51 (T): N 116.116 116.116 117.155 -1.039 RESID 51 (T): HA 4.510 4.510 4.029 0.481 RESID 51 (T): CA 62.575 62.575 61.687 0.888 RESID 51 (T): CB 70.008 70.008 70.353 -0.345 RESID 51 (T): H 8.998 8.998 7.940 1.058 RESID 52 (W): N 133.471 133.471 125.748 7.723 RESID 52 (W): HA 5.366 5.366 5.707 -0.341 RESID 52 (W): CA 56.750 56.750 55.703 1.047 RESID 52 (W): CB 31.469 31.469 31.802 -0.333 RESID 52 (W): H 9.640 9.640 8.603 1.037 RESID 53 (S): N 116.986 116.986 118.314 -1.328 RESID 53 (S): HA 4.593 4.593 4.907 -0.314 RESID 53 (S): CA 58.025 58.025 57.897 0.128 RESID 53 (S): CB 65.888 65.888 65.785 0.103 RESID 53 (S): H 9.980 9.980 8.659 1.321 RESID 54 (S): N 112.794 112.794 121.126 -8.332 RESID 54 (S): HA 5.508 5.508 5.368 0.140 RESID 54 (S): CA 53.568 53.568 56.024 -2.456 RESID 54 (S): CB 66.245 66.245 65.205 1.040 RESID 54 (S): H 8.566 8.566 8.679 -0.113 RESID 55 (S): N 122.420 122.420 121.160 1.260 RESID 55 (S): HA 4.235 4.235 4.185 0.050 RESID 55 (S): CA 60.526 60.526 60.840 -0.314 RESID 55 (S): CB 62.670 62.670 63.403 -0.733 RESID 55 (S): H 9.679 9.679 8.534 1.145 RESID 56 (N): N 118.092 118.092 119.449 -1.357 RESID 56 (N): HA 4.724 4.724 4.615 0.109 RESID 56 (N): CA 53.583 53.583 52.924 0.659 RESID 56 (N): CB 37.883 37.883 37.876 0.007 RESID 56 (N): H 7.992 7.992 8.451 -0.459 RESID 57 (Q): N 126.746 126.746 123.077 3.669 RESID 57 (Q): HA 4.517 4.517 3.973 0.544 RESID 57 (Q): CA 57.680 57.680 58.913 -1.233 RESID 57 (Q): CB 28.794 28.794 28.488 0.306 RESID 57 (Q): H 9.367 9.367 8.816 0.551 RESID 58 (S): N 113.148 113.148 112.432 0.716 RESID 58 (S): HA 4.302 4.302 4.281 0.021 RESID 58 (S): CA 60.091 60.091 60.556 -0.466 RESID 58 (S): CB 63.026 63.026 63.070 -0.044 RESID 58 (S): H 8.203 8.203 8.183 0.020 RESID 59 (Q): N 116.425 116.425 118.125 -1.700 RESID 59 (Q): HA 4.542 4.542 4.474 0.068 RESID 59 (Q): CA 56.180 56.180 56.111 0.069 RESID 59 (Q): CB 29.623 29.623 29.571 0.052 RESID 59 (Q): H 7.278 7.278 7.617 -0.339 RESID 60 (A): N 119.214 119.214 123.498 -4.284 RESID 60 (A): HA 4.904 4.904 4.312 0.592 RESID 60 (A): CA 52.361 52.361 51.872 0.489 RESID 60 (A): CB 22.074 22.074 17.546 4.529 RESID 60 (A): H 8.139 8.139 7.563 0.576 RESID 61 (K): N 120.692 120.692 121.909 -1.217 RESID 61 (K): HA 4.875 4.875 4.665 0.210 RESID 61 (K): CA 53.804 53.804 55.467 -1.663 RESID 61 (K): CB 36.105 36.105 35.146 0.959 RESID 61 (K): H 8.392 8.392 8.242 0.150 RESID 62 (V): N 118.353 118.353 119.827 -1.474 RESID 62 (V): HA 4.934 4.934 4.725 0.209 RESID 62 (V): CA 58.065 58.065 59.725 -1.660 RESID 62 (V): CB 34.564 34.564 34.610 -0.046 RESID 62 (V): H 8.724 8.724 8.300 0.424 RESID 63 (S): N 119.944 119.944 120.414 -0.470 RESID 63 (S): HA 4.346 4.346 4.561 -0.215 RESID 63 (S): CA 57.530 57.530 56.757 0.773 RESID 63 (S): CB 63.859 63.859 62.319 1.540 RESID 63 (S): H 7.860 7.860 8.297 -0.437 RESID 64 (N): N 124.532 124.532 123.845 0.687 RESID 64 (N): HA 5.246 5.246 4.667 0.579 RESID 64 (N): CA 53.380 53.380 52.026 1.354 RESID 64 (N): CB 41.513 41.513 38.468 3.045 RESID 64 (N): H 9.151 9.151 7.902 1.249 RESID 65 (A): N 126.870 126.870 126.439 0.431 RESID 65 (A): HA 4.309 4.309 4.254 0.055 RESID 65 (A): CA 52.330 52.330 53.459 -1.129 RESID 65 (A): CB 18.544 18.544 18.564 -0.019 RESID 65 (A): H 8.115 8.115 8.440 -0.325 RESID 66 (S): N 116.292 116.292 114.821 1.471 RESID 66 (S): CA 62.570 62.570 60.940 1.630 RESID 66 (S): CB 63.073 63.073 63.383 -0.310 RESID 66 (S): H 8.743 8.743 8.606 0.137 RESID 67 (E): N 117.021 117.021 115.697 1.324 RESID 67 (E): HA 4.216 4.216 4.278 -0.062 RESID 67 (E): CA 58.873 58.873 57.583 1.290 RESID 67 (E): CB 29.559 29.559 29.724 -0.165 RESID 67 (E): H 9.186 9.186 8.217 0.969 RESID 68 (T): N 107.110 107.110 114.932 -7.822 RESID 68 (T): HA 4.796 4.796 4.488 0.308 RESID 68 (T): CA 59.162 59.162 60.749 -1.587 RESID 68 (T): CB 69.331 69.331 68.029 1.302 RESID 68 (T): H 7.369 7.369 8.030 -0.661 RESID 69 (K): N 122.826 122.826 120.945 1.881 RESID 69 (K): HA 3.669 3.669 3.742 -0.073 RESID 69 (K): CA 58.248 58.248 59.247 -0.999 RESID 69 (K): CB 33.057 33.057 32.446 0.611 RESID 69 (K): H 6.924 6.924 7.929 -1.005 RESID 70 (G): N 111.617 111.617 104.466 7.151 RESID 70 (G): CA 44.445 44.445 44.856 -0.411 RESID 70 (G): H 7.947 7.947 7.559 0.388 RESID 71 (L): N 120.786 120.786 117.784 3.002 RESID 71 (L): HA 4.052 4.052 4.414 -0.362 RESID 71 (L): CA 55.592 55.592 55.454 0.138 RESID 71 (L): CB 43.108 43.108 40.350 2.758 RESID 71 (L): H 7.782 7.782 7.595 0.187 RESID 72 (V): N 107.012 107.012 118.625 -11.613 RESID 72 (V): HA 4.631 4.631 4.921 -0.290 RESID 72 (V): CA 61.518 61.518 60.099 1.419 RESID 72 (V): CB 32.751 32.751 33.590 -0.839 RESID 72 (V): H 8.972 8.972 8.555 0.417 RESID 73 (T): N 121.860 121.860 120.632 1.228 RESID 73 (T): HA 4.764 4.764 5.502 -0.738 RESID 73 (T): CA 61.299 61.299 60.698 0.601 RESID 73 (T): CB 71.624 71.624 72.859 -1.235 RESID 73 (T): H 8.939 8.939 8.621 0.318 RESID 74 (G): N 114.171 114.171 110.159 4.012 RESID 74 (G): CA 46.346 46.346 43.373 2.973 RESID 74 (G): H 9.194 9.194 7.840 1.354 RESID 75 (I): N 126.338 126.338 118.778 7.560 RESID 75 (I): HA 4.117 4.117 4.274 -0.157 RESID 75 (I): CA 61.735 61.735 60.934 0.801 RESID 75 (I): CB 38.859 38.859 38.712 0.148 RESID 75 (I): H 8.910 8.910 8.425 0.485 RESID 76 (A): N 122.268 122.268 119.626 2.642 RESID 76 (A): HA 4.391 4.391 4.702 -0.311 RESID 76 (A): CA 51.898 51.898 50.721 1.177 RESID 76 (A): CB 21.985 21.985 21.025 0.960 RESID 76 (A): H 8.410 8.410 7.456 0.954 RESID 77 (S): N 110.536 110.536 115.019 -4.483 RESID 77 (S): HA 3.998 3.998 4.628 -0.630 RESID 77 (S): CA 58.637 58.637 59.713 -1.076 RESID 77 (S): CB 64.148 64.148 64.000 0.148 RESID 77 (S): H 8.086 8.086 8.527 -0.441 RESID 78 (G): N 108.428 108.428 109.029 -0.601 RESID 78 (G): CA 44.544 44.544 44.636 -0.092 RESID 78 (G): H 8.051 8.051 8.113 -0.062 RESID 79 (N): N 116.152 116.152 121.127 -4.975 RESID 79 (N): CA 51.395 51.395 50.912 0.483 RESID 79 (N): CB 39.858 39.858 39.139 0.719 RESID 79 (N): H 8.222 8.222 8.531 -0.309 RESID 80 (P): HA 4.433 4.433 4.689 -0.256 RESID 80 (P): CA 63.499 63.499 62.797 0.702 RESID 80 (P): CB 32.002 32.002 30.176 1.826 RESID 81 (T): N 115.077 115.077 117.726 -2.649 RESID 81 (T): HA 4.838 4.838 4.965 -0.127 RESID 81 (T): CA 61.792 61.792 61.705 0.087 RESID 81 (T): CB 70.635 70.635 70.391 0.244 RESID 81 (T): H 8.754 8.754 8.209 0.545 RESID 82 (I): N 126.538 126.538 128.103 -1.565 RESID 82 (I): CA 57.728 57.728 59.163 -1.435 RESID 82 (I): CB 36.731 36.731 40.646 -3.915 RESID 82 (I): H 8.986 8.986 8.616 0.370 RESID 83 (I): N 126.649 126.649 130.903 -4.254 RESID 83 (I): HA 4.642 4.642 4.744 -0.102 RESID 83 (I): CA 60.636 60.636 58.911 1.725 RESID 83 (I): CB 40.952 40.952 41.844 -0.892 RESID 83 (I): H 8.973 8.973 8.474 0.499 RESID 84 (A): N 126.429 126.429 131.387 -4.958 RESID 84 (A): HA 4.495 4.495 5.498 -1.003 RESID 84 (A): CA 49.741 49.741 49.732 0.009 RESID 84 (A): CB 21.444 21.444 21.077 0.367 RESID 84 (A): H 8.423 8.423 8.539 -0.116 RESID 85 (T): N 116.628 116.628 118.542 -1.914 RESID 85 (T): HA 4.819 4.819 4.593 0.226 RESID 85 (T): CA 61.556 61.556 60.920 0.636 RESID 85 (T): CB 71.694 71.694 70.184 1.510 RESID 85 (T): H 8.147 8.147 8.608 -0.461 RESID 86 (Y): N 127.831 127.831 127.932 -0.101 RESID 86 (Y): HA 4.601 4.601 4.590 0.011 RESID 86 (Y): CA 57.703 57.703 58.073 -0.370 RESID 86 (Y): CB 40.488 40.488 40.495 -0.007 RESID 86 (Y): H 9.123 9.123 8.133 0.990 RESID 87 (G): N 118.193 118.193 116.461 1.732 RESID 87 (G): CA 47.004 47.004 45.971 1.034 RESID 87 (G): H 8.760 8.760 8.325 0.435 RESID 88 (S): N 121.951 121.951 118.963 2.988 RESID 88 (S): HA 4.339 4.339 4.586 -0.247 RESID 88 (S): CA 58.673 58.673 57.862 0.811 RESID 88 (S): CB 63.569 63.569 63.669 -0.100 RESID 88 (S): H 8.768 8.768 8.345 0.423 RESID 89 (V): N 124.193 124.193 121.748 2.445 RESID 89 (V): HA 4.235 4.235 4.328 -0.093 RESID 89 (V): CA 61.891 61.891 60.737 1.154 RESID 89 (V): CB 33.106 33.106 34.390 -1.284 RESID 89 (V): H 7.860 7.860 7.313 0.547 RESID 90 (S): N 118.986 118.986 118.065 0.921 RESID 90 (S): HA 5.503 5.503 5.319 0.184 RESID 90 (S): CA 56.541 56.541 57.086 -0.545 RESID 90 (S): CB 66.805 66.805 66.833 -0.028 RESID 90 (S): H 8.523 8.523 8.297 0.226 RESID 91 (G): N 111.324 111.324 107.450 3.874 RESID 91 (G): CA 44.248 44.248 43.801 0.447 RESID 91 (G): H 8.961 8.961 8.556 0.405 RESID 92 (N): N 114.845 114.845 116.819 -1.974 RESID 92 (N): CA 52.858 52.858 52.603 0.255 RESID 92 (N): CB 43.278 43.278 41.930 1.348 RESID 92 (N): H 8.730 8.730 8.150 0.580 RESID 93 (T): N 114.421 114.421 115.838 -1.417 RESID 93 (T): HA 4.659 4.659 4.748 -0.089 RESID 93 (T): CA 61.877 61.877 61.548 0.329 RESID 93 (T): CB 70.809 70.809 71.499 -0.690 RESID 93 (T): H 8.917 8.917 8.652 0.265 RESID 94 (I): N 125.766 125.766 122.272 3.494 RESID 94 (I): HA 4.539 4.539 4.659 -0.120 RESID 94 (I): CA 61.434 61.434 60.081 1.353 RESID 94 (I): CB 39.229 39.229 39.825 -0.596 RESID 94 (I): H 8.012 8.012 8.075 -0.063 RESID 95 (L): N 129.200 129.200 123.597 5.603 RESID 95 (L): HA 4.679 4.679 5.218 -0.539 RESID 95 (L): CA 53.767 53.767 52.816 0.951 RESID 95 (L): CB 45.660 45.660 45.282 0.378 RESID 95 (L): H 8.780 8.780 8.354 0.426 RESID 96 (T): N 117.640 117.640 119.958 -2.318 RESID 96 (T): HA 4.729 4.729 4.638 0.091 RESID 96 (T): CA 62.806 62.806 61.258 1.548 RESID 96 (T): CB 70.447 70.447 69.329 1.119 RESID 96 (T): H 7.889 7.889 8.178 -0.289 RESID 97 (V): N 127.422 127.422 126.938 0.484 RESID 97 (V): CA 60.599 60.599 59.691 0.908 RESID 97 (V): CB 31.387 31.387 33.441 -2.054 RESID 97 (V): H 9.125 9.125 8.436 0.689 RESID 98 (N): N 126.554 126.554 122.170 4.384 RESID 98 (N): HA 4.820 4.820 4.803 0.017 RESID 98 (N): CA 52.751 52.751 51.824 0.927 RESID 98 (N): CB 40.805 40.805 38.628 2.177 RESID 98 (N): H 8.990 8.990 8.430 0.560 RESID 99 (K): N 122.429 122.429 121.449 0.980 RESID 99 (K): HA 4.411 4.411 4.251 0.160 RESID 99 (K): CA 56.554 56.554 56.370 0.184 RESID 99 (K): CB 33.122 33.122 32.672 0.450 RESID 99 (K): H 8.543 8.543 7.890 0.653 RESID 100 (T): N 119.080 119.080 122.322 -3.242 RESID 100 (T): HA 4.308 4.308 4.509 -0.201 RESID 100 (T): CA 62.162 62.162 61.781 0.381 RESID 100 (T): CB 69.881 69.881 68.811 1.070 RESID 100 (T): H 8.407 8.407 8.307 0.100 RESID 101 (D): N 123.942 123.942 127.573 -3.631 RESID 101 (D): HA 4.655 4.655 4.644 0.011 RESID 101 (D): CA 54.559 54.559 54.674 -0.115 RESID 101 (D): CB 41.111 41.111 41.504 -0.393 RESID 101 (D): H 8.561 8.561 8.274 0.287 N HA C CA CB H RESID 3 (I): -0.128 -0.126 ----- 0.205 -1.147 -0.397 RESID 4 (D): -2.716 0.142 ----- -0.785 0.135 -0.229 RESID 5 (I): 1.726 0.431 ----- 0.051 0.932 0.386 RESID 6 (T): 1.636 -0.255 ----- 0.584 0.465 0.168 RESID 7 (V): -0.602 -0.275 ----- -0.063 0.157 0.116 RESID 8 (S): 1.497 -0.361 ----- -0.244 -0.019 -0.040 RESID 9 (A): 3.544 -0.398 ----- -0.288 -0.070 0.798 RESID 10 (A): -0.580 -0.139 ----- -1.282 -0.128 -0.201 RESID 11 (T): 0.177 0.066 ----- -1.680 1.156 0.440 RESID 12 (L): 2.326 -0.831 ----- 1.997 -0.644 0.778 RESID 13 (S): 3.355 0.071 ----- 0.919 -0.498 0.766 RESID 14 (S): -3.854 -0.351 ----- 0.293 -0.973 0.391 RESID 15 (I): -1.378 -0.167 ----- 1.554 1.184 0.265 RESID 16 (S): 0.752 0.025 ----- -0.578 1.284 -0.044 RESID 17 (I): 0.554 0.261 ----- 0.312 -1.530 0.056 RESID 18 (S): 1.830 ----- ----- -0.779 1.183 0.361 RESID 19 (P): ----- 0.154 ----- -1.157 2.727 ----- RESID 20 (I): -1.946 ----- ----- 0.645 -2.427 0.028 RESID 21 (N): ----- -0.678 ----- 1.467 -1.894 ----- RESID 22 (T): -3.312 -0.087 ----- 0.630 -1.383 0.665 RESID 23 (N): -1.306 0.640 ----- -0.481 1.280 -0.455 RESID 24 (I): -3.275 0.339 ----- -0.200 -0.366 0.218 RESID 25 (N): 2.157 0.590 ----- -1.218 -1.425 -0.271 RESID 26 (T): -6.824 ----- ----- ----- ----- -0.673 RESID 27 (T): ----- -0.336 ----- 3.443 0.218 ----- RESID 28 (V): -2.283 ----- ----- 0.983 ----- -0.781 RESID 29 (S): ----- ----- ----- 1.135 0.426 ----- RESID 30 (K): -1.788 -0.154 ----- 0.493 2.943 0.779 RESID 31 (Q): 3.814 -0.810 ----- 1.527 0.061 -0.007 RESID 32 (F): 6.101 0.128 ----- 1.079 -0.287 -0.211 RESID 33 (F): -5.503 0.864 ----- -1.028 -1.016 1.180 RESID 34 (A): -4.954 -0.280 ----- -1.131 0.464 0.983 RESID 35 (V): 3.349 -0.369 ----- 1.826 -0.613 0.264 RESID 36 (G): 6.591 ----- ----- 1.341 ----- 0.817 RESID 37 (T): -3.081 -0.295 ----- 0.918 -0.347 0.262 RESID 38 (Y): -0.068 -0.072 ----- 0.323 1.870 0.955 RESID 39 (S): -1.458 -0.142 ----- 0.401 -0.202 1.000 RESID 40 (D): -1.191 0.047 ----- -2.069 -0.381 -0.537 RESID 41 (G): 1.266 ----- ----- 0.120 ----- 0.370 RESID 42 (T): 0.862 ----- ----- 2.386 -0.585 0.062 RESID 43 (K): -3.045 ----- ----- -1.448 1.178 -0.067 RESID 44 (A): -7.283 -0.232 ----- 0.117 1.154 -0.093 RESID 45 (D): -3.825 0.215 ----- 0.159 2.035 0.235 RESID 46 (L): 6.326 0.104 ----- -0.152 0.254 1.211 RESID 47 (T): 2.751 -0.000 ----- ----- -0.053 -0.177 RESID 48 (S): -9.653 -0.232 ----- -1.362 1.095 1.018 RESID 49 (S): 1.870 0.353 ----- 0.473 1.637 -0.011 RESID 50 (V): -2.939 0.390 ----- 1.770 -0.936 0.387 RESID 51 (T): -1.039 0.481 ----- 0.888 -0.345 1.058 RESID 52 (W): 7.723 -0.341 ----- 1.047 -0.333 1.037 RESID 53 (S): -1.328 -0.314 ----- 0.128 0.103 1.321 RESID 54 (S): -8.332 0.140 ----- -2.456 1.040 -0.113 RESID 55 (S): 1.260 0.050 ----- -0.314 -0.733 1.145 RESID 56 (N): -1.357 0.109 ----- 0.659 0.007 -0.459 RESID 57 (Q): 3.669 0.544 ----- -1.233 0.306 0.551 RESID 58 (S): 0.716 0.021 ----- -0.466 -0.044 0.020 RESID 59 (Q): -1.700 0.068 ----- 0.069 0.052 -0.339 RESID 60 (A): -4.284 0.592 ----- 0.489 4.529 0.576 RESID 61 (K): -1.217 0.210 ----- -1.663 0.959 0.150 RESID 62 (V): -1.474 0.209 ----- -1.660 -0.046 0.424 RESID 63 (S): -0.470 -0.215 ----- 0.773 1.540 -0.437 RESID 64 (N): 0.687 0.579 ----- 1.354 3.045 1.249 RESID 65 (A): 0.431 0.055 ----- -1.129 -0.019 -0.325 RESID 66 (S): 1.471 ----- ----- 1.630 -0.310 0.137 RESID 67 (E): 1.324 -0.062 ----- 1.290 -0.165 0.969 RESID 68 (T): -7.822 0.308 ----- -1.587 1.302 -0.661 RESID 69 (K): 1.881 -0.073 ----- -0.999 0.611 -1.005 RESID 70 (G): 7.151 ----- ----- -0.411 ----- 0.388 RESID 71 (L): 3.002 -0.362 ----- 0.138 2.758 0.187 RESID 72 (V): -11.613 -0.290 ----- 1.419 -0.839 0.417 RESID 73 (T): 1.228 -0.738 ----- 0.601 -1.235 0.318 RESID 74 (G): 4.012 ----- ----- 2.973 ----- 1.354 RESID 75 (I): 7.560 -0.157 ----- 0.801 0.148 0.485 RESID 76 (A): 2.642 -0.311 ----- 1.177 0.960 0.954 RESID 77 (S): -4.483 -0.630 ----- -1.076 0.148 -0.441 RESID 78 (G): -0.601 ----- ----- -0.092 ----- -0.062 RESID 79 (N): -4.975 ----- ----- 0.483 0.719 -0.309 RESID 80 (P): ----- -0.256 ----- 0.702 1.826 ----- RESID 81 (T): -2.649 -0.127 ----- 0.087 0.244 0.545 RESID 82 (I): -1.565 ----- ----- -1.435 -3.915 0.370 RESID 83 (I): -4.254 -0.102 ----- 1.725 -0.892 0.499 RESID 84 (A): -4.958 -1.003 ----- 0.009 0.367 -0.116 RESID 85 (T): -1.914 0.226 ----- 0.636 1.510 -0.461 RESID 86 (Y): -0.101 0.011 ----- -0.370 -0.007 0.990 RESID 87 (G): 1.732 ----- ----- 1.034 ----- 0.435 RESID 88 (S): 2.988 -0.247 ----- 0.811 -0.100 0.423 RESID 89 (V): 2.445 -0.093 ----- 1.154 -1.284 0.547 RESID 90 (S): 0.921 0.184 ----- -0.545 -0.028 0.226 RESID 91 (G): 3.874 ----- ----- 0.447 ----- 0.405 RESID 92 (N): -1.974 ----- ----- 0.255 1.348 0.580 RESID 93 (T): -1.417 -0.089 ----- 0.329 -0.690 0.265 RESID 94 (I): 3.494 -0.120 ----- 1.353 -0.596 -0.063 RESID 95 (L): 5.603 -0.539 ----- 0.951 0.378 0.426 RESID 96 (T): -2.318 0.091 ----- 1.548 1.119 -0.289 RESID 97 (V): 0.484 ----- ----- 0.908 -2.054 0.689 RESID 98 (N): 4.384 0.017 ----- 0.927 2.177 0.560 RESID 99 (K): 0.980 0.160 ----- 0.184 0.450 0.653 RESID 100 (T): -3.242 -0.201 ----- 0.381 1.070 0.100 RESID 101 (D): -3.631 0.011 ----- -0.115 -0.393 0.287 DATA CS_STAT_INFO N RMS: 3.728 ppm Count: 95 Average Difference: 0.317 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 94 Average Difference: 0.071 +/- 0.412 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: 1.125 ppm Count: 98 Average Difference: -0.265 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 91 Average Difference: -0.223 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 95 Average Difference: -0.280 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.833 0.705 RESID 2 (N): HA 4.660 4.660 4.995 -0.335 RESID 2 (N): CA 53.375 53.375 53.087 0.288 RESID 2 (N): CB 38.819 38.819 39.217 -0.398 RESID 2 (N): H 8.473 8.473 8.123 0.350 RESID 3 (I): N 120.822 120.822 122.574 -1.752 RESID 3 (I): HA 4.134 4.134 4.351 -0.217 RESID 3 (I): CA 61.242 61.242 61.416 -0.174 RESID 3 (I): CB 38.795 38.795 40.689 -1.894 RESID 3 (I): H 8.075 8.075 8.401 -0.326 RESID 4 (D): N 124.424 124.424 129.539 -5.115 RESID 4 (D): HA 4.621 4.621 4.562 0.059 RESID 4 (D): CA 54.259 54.259 54.294 -0.035 RESID 4 (D): CB 41.158 41.158 41.339 -0.181 RESID 4 (D): H 8.438 8.438 8.687 -0.249 RESID 5 (I): N 121.072 121.072 127.982 -6.910 RESID 5 (I): HA 4.223 4.223 4.052 0.171 RESID 5 (I): CA 61.492 61.492 61.958 -0.466 RESID 5 (I): CB 38.607 38.607 36.206 2.401 RESID 5 (I): H 8.142 8.142 8.503 -0.361 RESID 6 (T): N 118.243 118.243 120.601 -2.358 RESID 6 (T): HA 4.278 4.278 4.417 -0.139 RESID 6 (T): CA 62.425 62.425 61.593 0.832 RESID 6 (T): CB 69.891 69.891 70.239 -0.348 RESID 6 (T): H 8.367 8.367 8.303 0.064 RESID 7 (V): N 122.730 122.730 122.988 -0.258 RESID 7 (V): HA 4.105 4.105 3.820 0.285 RESID 7 (V): CA 62.314 62.314 62.977 -0.664 RESID 7 (V): CB 32.653 32.653 30.445 2.208 RESID 7 (V): H 8.095 8.095 8.462 -0.367 RESID 8 (S): N 119.723 119.723 118.346 1.377 RESID 8 (S): HA 4.390 4.390 4.617 -0.227 RESID 8 (S): CA 58.148 58.148 57.447 0.702 RESID 8 (S): CB 63.988 63.988 65.248 -1.260 RESID 8 (S): H 8.352 8.352 7.892 0.460 RESID 9 (A): N 126.516 126.516 124.946 1.570 RESID 9 (A): HA 4.264 4.264 4.434 -0.170 RESID 9 (A): CA 52.201 52.201 52.035 0.166 RESID 9 (A): CB 19.233 19.233 19.139 0.094 RESID 9 (A): H 8.365 8.365 8.528 -0.163 RESID 10 (A): N 123.691 123.691 127.537 -3.846 RESID 10 (A): HA 4.212 4.212 4.213 -0.001 RESID 10 (A): CA 52.361 52.361 52.872 -0.511 RESID 10 (A): CB 19.534 19.534 19.331 0.203 RESID 10 (A): H 8.342 8.342 8.538 -0.196 RESID 11 (T): N 112.866 112.866 110.453 2.413 RESID 11 (T): HA 4.609 4.609 3.972 0.637 RESID 11 (T): CA 60.251 60.251 62.486 -2.235 RESID 11 (T): CB 71.167 71.167 67.593 3.574 RESID 11 (T): H 8.547 8.547 8.115 0.432 RESID 12 (L): N 125.987 125.987 119.401 6.586 RESID 12 (L): HA 3.428 3.428 4.208 -0.780 RESID 12 (L): CA 56.216 56.216 54.408 1.808 RESID 12 (L): CB 41.294 41.294 42.193 -0.899 RESID 12 (L): H 8.832 8.832 7.620 1.212 RESID 13 (S): N 123.347 123.347 120.294 3.053 RESID 13 (S): HA 4.556 4.556 4.669 -0.113 RESID 13 (S): CA 59.802 59.802 58.958 0.844 RESID 13 (S): CB 64.524 64.524 64.856 -0.332 RESID 13 (S): H 9.143 9.143 8.314 0.829 RESID 14 (S): N 112.067 112.067 115.706 -3.639 RESID 14 (S): HA 4.485 4.485 4.780 -0.295 RESID 14 (S): CA 57.767 57.767 57.663 0.103 RESID 14 (S): CB 64.988 64.988 65.280 -0.292 RESID 14 (S): H 7.901 7.901 7.515 0.386 RESID 15 (I): N 120.108 120.108 121.129 -1.021 RESID 15 (I): HA 4.651 4.651 4.546 0.105 RESID 15 (I): CA 60.360 60.360 59.541 0.819 RESID 15 (I): CB 42.627 42.627 42.142 0.485 RESID 15 (I): H 8.611 8.611 8.509 0.102 RESID 16 (S): N 120.978 120.978 119.814 1.164 RESID 16 (S): HA 4.880 4.880 4.872 0.008 RESID 16 (S): CA 56.389 56.389 57.219 -0.830 RESID 16 (S): CB 65.628 65.628 64.891 0.737 RESID 16 (S): H 8.776 8.776 8.933 -0.157 RESID 17 (I): N 125.961 125.961 124.860 1.101 RESID 17 (I): HA 5.439 5.439 4.668 0.771 RESID 17 (I): CA 59.300 59.300 60.218 -0.918 RESID 17 (I): CB 39.536 39.536 41.531 -1.995 RESID 17 (I): H 8.838 8.838 8.708 0.130 RESID 18 (S): N 122.774 122.774 120.751 2.023 RESID 18 (S): CA 55.479 55.479 56.559 -1.080 RESID 18 (S): CB 65.090 65.090 63.089 2.001 RESID 18 (S): H 9.101 9.101 8.656 0.445 RESID 19 (P): HA 4.695 4.695 4.589 0.106 RESID 19 (P): CA 61.685 61.685 62.750 -1.065 RESID 19 (P): CB 34.998 34.998 32.185 2.812 RESID 20 (I): N 117.784 117.784 120.512 -2.728 RESID 20 (I): CA 61.535 61.535 60.717 0.818 RESID 20 (I): CB 39.132 39.132 40.754 -1.622 RESID 20 (I): H 8.214 8.214 8.165 0.049 RESID 21 (N): HA 4.763 4.763 4.918 -0.155 RESID 21 (N): CA 53.566 53.566 53.145 0.421 RESID 21 (N): CB 37.531 37.531 39.019 -1.488 RESID 22 (T): N 114.787 114.787 118.476 -3.689 RESID 22 (T): HA 4.572 4.572 4.600 -0.028 RESID 22 (T): CA 61.231 61.231 60.395 0.836 RESID 22 (T): CB 69.883 69.883 71.325 -1.442 RESID 22 (T): H 8.846 8.846 8.137 0.709 RESID 23 (N): N 119.957 119.957 121.198 -1.241 RESID 23 (N): HA 5.789 5.789 4.954 0.835 RESID 23 (N): CA 52.365 52.365 52.749 -0.384 RESID 23 (N): CB 41.327 41.327 40.301 1.026 RESID 23 (N): H 8.282 8.282 8.708 -0.426 RESID 24 (I): N 118.302 118.302 121.341 -3.039 RESID 24 (I): HA 4.703 4.703 4.489 0.214 RESID 24 (I): CA 59.608 59.608 59.828 -0.220 RESID 24 (I): CB 42.498 42.498 42.731 -0.233 RESID 24 (I): H 8.959 8.959 8.877 0.082 RESID 25 (N): N 122.659 122.659 121.347 1.312 RESID 25 (N): HA 5.523 5.523 4.895 0.628 RESID 25 (N): CA 51.274 51.274 51.760 -0.485 RESID 25 (N): CB 39.186 39.186 40.119 -0.933 RESID 25 (N): H 8.376 8.376 8.559 -0.183 RESID 26 (T): N 108.598 108.598 112.470 -3.872 RESID 26 (T): H 8.169 8.169 8.771 -0.602 RESID 27 (T): HA 4.227 4.227 3.954 0.273 RESID 27 (T): CA 64.696 64.696 63.155 1.541 RESID 27 (T): CB 69.914 69.914 68.707 1.208 RESID 28 (V): N 124.010 124.010 123.377 0.633 RESID 28 (V): CA 62.525 62.525 60.975 1.550 RESID 28 (V): H 7.933 7.933 7.997 -0.064 RESID 29 (S): CA 58.052 58.052 57.729 0.323 RESID 29 (S): CB 65.012 65.012 64.544 0.468 RESID 30 (K): N 124.031 124.031 123.072 0.959 RESID 30 (K): HA 4.499 4.499 4.500 -0.001 RESID 30 (K): CA 54.855 54.855 55.041 -0.186 RESID 30 (K): CB 37.337 37.337 34.189 3.148 RESID 30 (K): H 9.362 9.362 8.267 1.095 RESID 31 (Q): N 128.579 128.579 122.376 6.203 RESID 31 (Q): HA 3.689 3.689 4.526 -0.837 RESID 31 (Q): CA 56.068 56.068 54.506 1.562 RESID 31 (Q): CB 29.300 29.300 30.894 -1.594 RESID 31 (Q): H 8.720 8.720 8.596 0.124 RESID 32 (F): N 128.404 128.404 119.480 8.924 RESID 32 (F): HA 4.988 4.988 4.910 0.078 RESID 32 (F): CA 56.319 56.319 55.888 0.431 RESID 32 (F): CB 40.843 40.843 40.115 0.728 RESID 32 (F): H 7.734 7.734 7.427 0.307 RESID 33 (F): N 114.574 114.574 120.072 -5.498 RESID 33 (F): HA 5.519 5.519 4.996 0.523 RESID 33 (F): CA 56.219 56.219 56.944 -0.725 RESID 33 (F): CB 42.799 42.799 43.449 -0.650 RESID 33 (F): H 9.350 9.350 8.238 1.112 RESID 34 (A): N 123.237 123.237 129.067 -5.830 RESID 34 (A): HA 5.189 5.189 4.958 0.231 RESID 34 (A): CA 49.865 49.865 51.316 -1.451 RESID 34 (A): CB 21.831 21.831 21.444 0.387 RESID 34 (A): H 8.928 8.928 8.717 0.211 RESID 35 (V): N 122.872 122.872 119.406 3.466 RESID 35 (V): HA 4.657 4.657 4.753 -0.096 RESID 35 (V): CA 61.179 61.179 59.652 1.527 RESID 35 (V): CB 34.218 34.218 33.941 0.277 RESID 35 (V): H 8.943 8.943 8.734 0.209 RESID 36 (G): N 118.442 118.442 113.763 4.679 RESID 36 (G): CA 45.108 45.108 43.642 1.466 RESID 36 (G): H 9.840 9.840 8.937 0.903 RESID 37 (T): N 119.684 119.684 118.916 0.768 RESID 37 (T): HA 5.021 5.021 5.251 -0.230 RESID 37 (T): CA 62.439 62.439 60.623 1.815 RESID 37 (T): CB 69.781 69.781 70.965 -1.184 RESID 37 (T): H 8.624 8.624 8.130 0.494 RESID 38 (Y): N 126.765 126.765 125.589 1.176 RESID 38 (Y): HA 4.995 4.995 4.844 0.151 RESID 38 (Y): CA 58.011 58.011 58.032 -0.021 RESID 38 (Y): CB 40.909 40.909 39.216 1.693 RESID 38 (Y): H 9.401 9.401 8.329 1.071 RESID 39 (S): N 118.044 118.044 119.119 -1.075 RESID 39 (S): HA 4.083 4.083 4.251 -0.168 RESID 39 (S): CA 61.367 61.367 60.897 0.471 RESID 39 (S): CB 62.722 62.722 63.329 -0.607 RESID 39 (S): H 9.725 9.725 8.501 1.224 RESID 40 (D): N 119.583 119.583 120.017 -0.434 RESID 40 (D): HA 4.713 4.713 4.624 0.089 RESID 40 (D): CA 52.738 52.738 54.559 -1.821 RESID 40 (D): CB 40.537 40.537 41.201 -0.664 RESID 40 (D): H 7.716 7.716 8.199 -0.483 RESID 41 (G): N 108.650 108.650 107.569 1.081 RESID 41 (G): CA 45.276 45.276 45.003 0.273 RESID 41 (G): H 8.417 8.417 7.969 0.448 RESID 42 (T): N 113.772 113.772 113.331 0.441 RESID 42 (T): CA 62.967 62.967 60.816 2.151 RESID 42 (T): CB 71.053 71.053 71.496 -0.443 RESID 42 (T): H 7.892 7.892 7.813 0.079 RESID 43 (K): N 118.360 118.360 121.927 -3.567 RESID 43 (K): CA 54.610 54.610 55.876 -1.266 RESID 43 (K): CB 36.729 36.729 34.733 1.996 RESID 43 (K): H 8.356 8.356 8.422 -0.066 RESID 44 (A): N 121.532 121.532 128.239 -6.707 RESID 44 (A): HA 4.639 4.639 4.654 -0.015 RESID 44 (A): CA 51.411 51.411 51.591 -0.180 RESID 44 (A): CB 23.598 23.598 22.133 1.465 RESID 44 (A): H 8.890 8.890 8.795 0.095 RESID 45 (D): N 121.587 121.587 122.228 -0.641 RESID 45 (D): HA 4.805 4.805 4.781 0.024 RESID 45 (D): CA 55.272 55.272 53.986 1.286 RESID 45 (D): CB 40.881 40.881 38.738 2.143 RESID 45 (D): H 8.961 8.961 8.550 0.411 RESID 46 (L): N 128.252 128.252 122.524 5.728 RESID 46 (L): HA 4.838 4.838 5.093 -0.255 RESID 46 (L): CA 53.603 53.603 53.900 -0.297 RESID 46 (L): CB 43.920 43.920 43.031 0.889 RESID 46 (L): H 9.214 9.214 7.846 1.368 RESID 47 (T): N 122.416 122.416 115.687 6.729 RESID 47 (T): HA 4.498 4.498 4.441 0.057 RESID 47 (T): CB 69.413 69.413 70.336 -0.923 RESID 47 (T): H 8.986 8.986 8.654 0.332 RESID 48 (S): N 109.841 109.841 118.413 -8.572 RESID 48 (S): HA 4.477 4.477 4.565 -0.088 RESID 48 (S): CA 60.134 60.134 60.633 -0.499 RESID 48 (S): CB 63.846 63.846 62.815 1.031 RESID 48 (S): H 8.735 8.735 8.702 0.033 RESID 49 (S): N 116.988 116.988 114.755 2.233 RESID 49 (S): HA 4.694 4.694 4.525 0.169 RESID 49 (S): CA 59.965 59.965 59.042 0.923 RESID 49 (S): CB 64.972 64.972 63.507 1.465 RESID 49 (S): H 8.066 8.066 8.276 -0.210 RESID 50 (V): N 113.701 113.701 118.633 -4.932 RESID 50 (V): HA 4.299 4.299 4.229 0.070 RESID 50 (V): CA 61.079 61.079 60.567 0.512 RESID 50 (V): CB 32.172 32.172 33.573 -1.401 RESID 50 (V): H 7.481 7.481 7.610 -0.129 RESID 51 (T): N 116.116 116.116 115.558 0.558 RESID 51 (T): HA 4.510 4.510 4.714 -0.204 RESID 51 (T): CA 62.575 62.575 61.633 0.943 RESID 51 (T): CB 70.008 70.008 70.246 -0.238 RESID 51 (T): H 8.998 8.998 8.111 0.887 RESID 52 (W): N 133.471 133.471 125.964 7.507 RESID 52 (W): HA 5.366 5.366 5.269 0.097 RESID 52 (W): CA 56.750 56.750 56.841 -0.091 RESID 52 (W): CB 31.469 31.469 32.083 -0.614 RESID 52 (W): H 9.640 9.640 8.827 0.813 RESID 53 (S): N 116.986 116.986 118.703 -1.717 RESID 53 (S): HA 4.593 4.593 4.872 -0.279 RESID 53 (S): CA 58.025 58.025 58.044 -0.018 RESID 53 (S): CB 65.888 65.888 65.105 0.783 RESID 53 (S): H 9.980 9.980 8.846 1.134 RESID 54 (S): N 112.794 112.794 120.587 -7.793 RESID 54 (S): HA 5.508 5.508 5.293 0.215 RESID 54 (S): CA 53.568 53.568 55.821 -2.253 RESID 54 (S): CB 66.245 66.245 65.488 0.757 RESID 54 (S): H 8.566 8.566 8.488 0.078 RESID 55 (S): N 122.420 122.420 120.192 2.228 RESID 55 (S): HA 4.235 4.235 4.212 0.023 RESID 55 (S): CA 60.526 60.526 60.586 -0.060 RESID 55 (S): CB 62.670 62.670 63.352 -0.682 RESID 55 (S): H 9.679 9.679 8.407 1.272 RESID 56 (N): N 118.092 118.092 119.888 -1.796 RESID 56 (N): HA 4.724 4.724 4.724 0.000 RESID 56 (N): CA 53.583 53.583 53.768 -0.185 RESID 56 (N): CB 37.883 37.883 39.020 -1.137 RESID 56 (N): H 7.992 7.992 8.524 -0.532 RESID 57 (Q): N 126.746 126.746 121.191 5.555 RESID 57 (Q): HA 4.517 4.517 4.127 0.390 RESID 57 (Q): CA 57.680 57.680 58.256 -0.576 RESID 57 (Q): CB 28.794 28.794 28.869 -0.075 RESID 57 (Q): H 9.367 9.367 8.624 0.743 RESID 58 (S): N 113.148 113.148 113.449 -0.301 RESID 58 (S): HA 4.302 4.302 4.347 -0.045 RESID 58 (S): CA 60.091 60.091 60.443 -0.352 RESID 58 (S): CB 63.026 63.026 63.328 -0.301 RESID 58 (S): H 8.203 8.203 8.377 -0.174 RESID 59 (Q): N 116.425 116.425 118.819 -2.394 RESID 59 (Q): HA 4.542 4.542 4.322 0.220 RESID 59 (Q): CA 56.180 56.180 57.162 -0.982 RESID 59 (Q): CB 29.623 29.623 28.511 1.112 RESID 59 (Q): H 7.278 7.278 8.413 -1.135 RESID 60 (A): N 119.214 119.214 123.444 -4.230 RESID 60 (A): HA 4.904 4.904 4.357 0.547 RESID 60 (A): CA 52.361 52.361 51.852 0.509 RESID 60 (A): CB 22.074 22.074 17.675 4.399 RESID 60 (A): H 8.139 8.139 7.488 0.651 RESID 61 (K): N 120.692 120.692 121.397 -0.705 RESID 61 (K): HA 4.875 4.875 4.608 0.267 RESID 61 (K): CA 53.804 53.804 55.123 -1.319 RESID 61 (K): CB 36.105 36.105 35.319 0.786 RESID 61 (K): H 8.392 8.392 8.158 0.234 RESID 62 (V): N 118.353 118.353 118.786 -0.433 RESID 62 (V): HA 4.934 4.934 4.651 0.283 RESID 62 (V): CA 58.065 58.065 59.323 -1.258 RESID 62 (V): CB 34.564 34.564 34.377 0.187 RESID 62 (V): H 8.724 8.724 8.266 0.458 RESID 63 (S): N 119.944 119.944 120.007 -0.063 RESID 63 (S): HA 4.346 4.346 4.520 -0.174 RESID 63 (S): CA 57.530 57.530 56.017 1.513 RESID 63 (S): CB 63.859 63.859 61.944 1.915 RESID 63 (S): H 7.860 7.860 8.235 -0.375 RESID 64 (N): N 124.532 124.532 120.713 3.819 RESID 64 (N): HA 5.246 5.246 4.614 0.632 RESID 64 (N): CA 53.380 53.380 52.284 1.096 RESID 64 (N): CB 41.513 41.513 36.766 4.747 RESID 64 (N): H 9.151 9.151 7.784 1.367 RESID 65 (A): N 126.870 126.870 125.514 1.356 RESID 65 (A): HA 4.309 4.309 4.446 -0.137 RESID 65 (A): CA 52.330 52.330 52.502 -0.172 RESID 65 (A): CB 18.544 18.544 19.627 -1.083 RESID 65 (A): H 8.115 8.115 7.731 0.384 RESID 66 (S): N 116.292 116.292 114.728 1.564 RESID 66 (S): CA 62.570 62.570 58.719 3.851 RESID 66 (S): CB 63.073 63.073 63.087 -0.014 RESID 66 (S): H 8.743 8.743 8.429 0.314 RESID 67 (E): N 117.021 117.021 117.286 -0.265 RESID 67 (E): HA 4.216 4.216 4.243 -0.027 RESID 67 (E): CA 58.873 58.873 57.943 0.930 RESID 67 (E): CB 29.559 29.559 29.590 -0.031 RESID 67 (E): H 9.186 9.186 8.731 0.455 RESID 68 (T): N 107.110 107.110 109.710 -2.600 RESID 68 (T): HA 4.796 4.796 4.533 0.263 RESID 68 (T): CA 59.162 59.162 61.955 -2.793 RESID 68 (T): CB 69.331 69.331 68.875 0.456 RESID 68 (T): H 7.369 7.369 8.188 -0.819 RESID 69 (K): N 122.826 122.826 120.741 2.085 RESID 69 (K): HA 3.669 3.669 4.180 -0.511 RESID 69 (K): CA 58.248 58.248 57.058 1.190 RESID 69 (K): CB 33.057 33.057 33.103 -0.047 RESID 69 (K): H 6.924 6.924 7.975 -1.051 RESID 70 (G): N 111.617 111.617 105.576 6.041 RESID 70 (G): CA 44.445 44.445 45.206 -0.761 RESID 70 (G): H 7.947 7.947 8.127 -0.180 RESID 71 (L): N 120.786 120.786 117.617 3.169 RESID 71 (L): HA 4.052 4.052 4.152 -0.100 RESID 71 (L): CA 55.592 55.592 56.016 -0.424 RESID 71 (L): CB 43.108 43.108 42.063 1.045 RESID 71 (L): H 7.782 7.782 7.091 0.691 RESID 72 (V): N 107.012 107.012 121.131 -14.119 RESID 72 (V): HA 4.631 4.631 4.836 -0.205 RESID 72 (V): CA 61.518 61.518 60.409 1.109 RESID 72 (V): CB 32.751 32.751 36.050 -3.299 RESID 72 (V): H 8.972 8.972 8.465 0.507 RESID 73 (T): N 121.860 121.860 124.134 -2.274 RESID 73 (T): HA 4.764 4.764 4.708 0.056 RESID 73 (T): CA 61.299 61.299 60.186 1.113 RESID 73 (T): CB 71.624 71.624 71.050 0.574 RESID 73 (T): H 8.939 8.939 8.159 0.780 RESID 74 (G): N 114.171 114.171 109.205 4.966 RESID 74 (G): CA 46.346 46.346 43.856 2.490 RESID 74 (G): H 9.194 9.194 8.245 0.949 RESID 75 (I): N 126.338 126.338 121.273 5.065 RESID 75 (I): HA 4.117 4.117 4.170 -0.053 RESID 75 (I): CA 61.735 61.735 60.719 1.016 RESID 75 (I): CB 38.859 38.859 38.273 0.586 RESID 75 (I): H 8.910 8.910 8.560 0.350 RESID 76 (A): N 122.268 122.268 121.321 0.947 RESID 76 (A): HA 4.391 4.391 4.584 -0.193 RESID 76 (A): CA 51.898 51.898 50.742 1.156 RESID 76 (A): CB 21.985 21.985 21.246 0.739 RESID 76 (A): H 8.410 8.410 7.461 0.949 RESID 77 (S): N 110.536 110.536 115.688 -5.152 RESID 77 (S): HA 3.998 3.998 4.610 -0.612 RESID 77 (S): CA 58.637 58.637 58.681 -0.044 RESID 77 (S): CB 64.148 64.148 64.085 0.063 RESID 77 (S): H 8.086 8.086 8.565 -0.479 RESID 78 (G): N 108.428 108.428 107.455 0.973 RESID 78 (G): CA 44.544 44.544 44.515 0.029 RESID 78 (G): H 8.051 8.051 8.552 -0.501 RESID 79 (N): N 116.152 116.152 119.563 -3.411 RESID 79 (N): CA 51.395 51.395 50.835 0.560 RESID 79 (N): CB 39.858 39.858 39.452 0.406 RESID 79 (N): H 8.222 8.222 8.442 -0.220 RESID 80 (P): HA 4.433 4.433 4.466 -0.033 RESID 80 (P): CA 63.499 63.499 62.830 0.670 RESID 80 (P): CB 32.002 32.002 32.285 -0.283 RESID 81 (T): N 115.077 115.077 119.436 -4.359 RESID 81 (T): HA 4.838 4.838 4.474 0.364 RESID 81 (T): CA 61.792 61.792 61.855 -0.063 RESID 81 (T): CB 70.635 70.635 69.412 1.223 RESID 81 (T): H 8.754 8.754 8.333 0.421 RESID 82 (I): N 126.538 126.538 128.306 -1.768 RESID 82 (I): CA 57.728 57.728 61.355 -3.627 RESID 82 (I): CB 36.731 36.731 38.978 -2.247 RESID 82 (I): H 8.986 8.986 8.666 0.320 RESID 83 (I): N 126.649 126.649 128.235 -1.586 RESID 83 (I): HA 4.642 4.642 4.866 -0.224 RESID 83 (I): CA 60.636 60.636 58.266 2.370 RESID 83 (I): CB 40.952 40.952 39.836 1.116 RESID 83 (I): H 8.973 8.973 8.618 0.355 RESID 84 (A): N 126.429 126.429 129.967 -3.538 RESID 84 (A): HA 4.495 4.495 5.302 -0.807 RESID 84 (A): CA 49.741 49.741 49.779 -0.038 RESID 84 (A): CB 21.444 21.444 21.916 -0.472 RESID 84 (A): H 8.423 8.423 8.754 -0.331 RESID 85 (T): N 116.628 116.628 122.777 -6.149 RESID 85 (T): HA 4.819 4.819 4.428 0.391 RESID 85 (T): CA 61.556 61.556 61.935 -0.379 RESID 85 (T): CB 71.694 71.694 69.853 1.841 RESID 85 (T): H 8.147 8.147 8.594 -0.447 RESID 86 (Y): N 127.831 127.831 122.527 5.304 RESID 86 (Y): HA 4.601 4.601 4.790 -0.189 RESID 86 (Y): CA 57.703 57.703 56.526 1.177 RESID 86 (Y): CB 40.488 40.488 38.990 1.498 RESID 86 (Y): H 9.123 9.123 7.623 1.500 RESID 87 (G): N 118.193 118.193 115.888 2.305 RESID 87 (G): CA 47.004 47.004 46.398 0.606 RESID 87 (G): H 8.760 8.760 8.513 0.247 RESID 88 (S): N 121.951 121.951 119.122 2.829 RESID 88 (S): HA 4.339 4.339 4.547 -0.208 RESID 88 (S): CA 58.673 58.673 58.248 0.425 RESID 88 (S): CB 63.569 63.569 63.696 -0.127 RESID 88 (S): H 8.768 8.768 8.343 0.425 RESID 89 (V): N 124.193 124.193 122.127 2.066 RESID 89 (V): HA 4.235 4.235 4.173 0.062 RESID 89 (V): CA 61.891 61.891 61.283 0.608 RESID 89 (V): CB 33.106 33.106 35.041 -1.935 RESID 89 (V): H 7.860 7.860 7.412 0.448 RESID 90 (S): N 118.986 118.986 117.310 1.676 RESID 90 (S): HA 5.503 5.503 4.173 1.330 RESID 90 (S): CA 56.541 56.541 56.517 0.025 RESID 90 (S): CB 66.805 66.805 66.688 0.117 RESID 90 (S): H 8.523 8.523 8.127 0.396 RESID 91 (G): N 111.324 111.324 108.432 2.892 RESID 91 (G): CA 44.248 44.248 43.478 0.770 RESID 91 (G): H 8.961 8.961 8.594 0.367 RESID 92 (N): N 114.845 114.845 117.912 -3.067 RESID 92 (N): CA 52.858 52.858 51.792 1.066 RESID 92 (N): CB 43.278 43.278 41.913 1.365 RESID 92 (N): H 8.730 8.730 8.285 0.445 RESID 93 (T): N 114.421 114.421 115.473 -1.052 RESID 93 (T): HA 4.659 4.659 4.723 -0.064 RESID 93 (T): CA 61.877 61.877 61.593 0.284 RESID 93 (T): CB 70.809 70.809 71.425 -0.616 RESID 93 (T): H 8.917 8.917 8.799 0.118 RESID 94 (I): N 125.766 125.766 123.322 2.444 RESID 94 (I): HA 4.539 4.539 4.792 -0.253 RESID 94 (I): CA 61.434 61.434 59.715 1.719 RESID 94 (I): CB 39.229 39.229 40.071 -0.842 RESID 94 (I): H 8.012 8.012 8.642 -0.630 RESID 95 (L): N 129.200 129.200 127.627 1.573 RESID 95 (L): HA 4.679 4.679 5.005 -0.326 RESID 95 (L): CA 53.767 53.767 53.678 0.089 RESID 95 (L): CB 45.660 45.660 45.817 -0.157 RESID 95 (L): H 8.780 8.780 8.078 0.702 RESID 96 (T): N 117.640 117.640 124.015 -6.375 RESID 96 (T): HA 4.729 4.729 4.553 0.176 RESID 96 (T): CA 62.806 62.806 62.961 -0.155 RESID 96 (T): CB 70.447 70.447 68.653 1.794 RESID 96 (T): H 7.889 7.889 8.139 -0.250 RESID 97 (V): N 127.422 127.422 123.027 4.395 RESID 97 (V): CA 60.599 60.599 59.273 1.326 RESID 97 (V): CB 31.387 31.387 33.663 -2.276 RESID 97 (V): H 9.125 9.125 8.211 0.914 RESID 98 (N): N 126.554 126.554 125.011 1.543 RESID 98 (N): HA 4.820 4.820 4.842 -0.022 RESID 98 (N): CA 52.751 52.751 52.176 0.575 RESID 98 (N): CB 40.805 40.805 38.496 2.309 RESID 98 (N): H 8.990 8.990 8.381 0.609 RESID 99 (K): N 122.429 122.429 122.820 -0.391 RESID 99 (K): HA 4.411 4.411 4.224 0.187 RESID 99 (K): CA 56.554 56.554 56.593 -0.039 RESID 99 (K): CB 33.122 33.122 32.134 0.988 RESID 99 (K): H 8.543 8.543 7.846 0.697 RESID 100 (T): N 119.080 119.080 117.933 1.147 RESID 100 (T): HA 4.308 4.308 3.999 0.309 RESID 100 (T): CA 62.162 62.162 64.478 -2.316 RESID 100 (T): CB 69.881 69.881 68.850 1.031 RESID 100 (T): H 8.407 8.407 8.136 0.271 RESID 101 (D): N 123.942 123.942 121.756 2.186 RESID 101 (D): HA 4.655 4.655 4.650 0.005 RESID 101 (D): CA 54.559 54.559 54.366 0.193 RESID 101 (D): CB 41.111 41.111 41.758 -0.647 RESID 101 (D): H 8.561 8.561 7.928 0.633 N HA C CA CB H RESID 3 (I): -1.752 -0.217 ----- -0.174 -1.894 -0.326 RESID 4 (D): -5.115 0.059 ----- -0.035 -0.181 -0.249 RESID 5 (I): -6.910 0.171 ----- -0.466 2.401 -0.361 RESID 6 (T): -2.358 -0.139 ----- 0.832 -0.348 0.064 RESID 7 (V): -0.258 0.285 ----- -0.664 2.208 -0.367 RESID 8 (S): 1.377 -0.227 ----- 0.702 -1.260 0.460 RESID 9 (A): 1.570 -0.170 ----- 0.166 0.094 -0.163 RESID 10 (A): -3.846 -0.001 ----- -0.511 0.203 -0.196 RESID 11 (T): 2.413 0.637 ----- -2.235 3.574 0.432 RESID 12 (L): 6.586 -0.780 ----- 1.808 -0.899 1.212 RESID 13 (S): 3.053 -0.113 ----- 0.844 -0.332 0.829 RESID 14 (S): -3.639 -0.295 ----- 0.103 -0.292 0.386 RESID 15 (I): -1.021 0.105 ----- 0.819 0.485 0.102 RESID 16 (S): 1.164 0.008 ----- -0.830 0.737 -0.157 RESID 17 (I): 1.101 0.771 ----- -0.918 -1.995 0.130 RESID 18 (S): 2.023 ----- ----- -1.080 2.001 0.445 RESID 19 (P): ----- 0.106 ----- -1.065 2.812 ----- RESID 20 (I): -2.728 ----- ----- 0.818 -1.622 0.049 RESID 21 (N): ----- -0.155 ----- 0.421 -1.488 ----- RESID 22 (T): -3.689 -0.028 ----- 0.836 -1.442 0.709 RESID 23 (N): -1.241 0.835 ----- -0.384 1.026 -0.426 RESID 24 (I): -3.039 0.214 ----- -0.220 -0.233 0.082 RESID 25 (N): 1.312 0.628 ----- -0.485 -0.933 -0.183 RESID 26 (T): -3.872 ----- ----- ----- ----- -0.602 RESID 27 (T): ----- 0.273 ----- 1.541 1.208 ----- RESID 28 (V): 0.633 ----- ----- 1.550 ----- -0.064 RESID 29 (S): ----- ----- ----- 0.323 0.468 ----- RESID 30 (K): 0.959 -0.001 ----- -0.186 3.148 1.095 RESID 31 (Q): 6.203 -0.837 ----- 1.562 -1.594 0.124 RESID 32 (F): 8.924 0.078 ----- 0.431 0.728 0.307 RESID 33 (F): -5.498 0.523 ----- -0.725 -0.650 1.112 RESID 34 (A): -5.830 0.231 ----- -1.451 0.387 0.211 RESID 35 (V): 3.466 -0.096 ----- 1.527 0.277 0.209 RESID 36 (G): 4.679 ----- ----- 1.466 ----- 0.903 RESID 37 (T): 0.768 -0.230 ----- 1.815 -1.184 0.494 RESID 38 (Y): 1.176 0.151 ----- -0.021 1.693 1.071 RESID 39 (S): -1.075 -0.168 ----- 0.471 -0.607 1.224 RESID 40 (D): -0.434 0.089 ----- -1.821 -0.664 -0.483 RESID 41 (G): 1.081 ----- ----- 0.273 ----- 0.448 RESID 42 (T): 0.441 ----- ----- 2.151 -0.443 0.079 RESID 43 (K): -3.567 ----- ----- -1.266 1.996 -0.066 RESID 44 (A): -6.707 -0.015 ----- -0.180 1.465 0.095 RESID 45 (D): -0.641 0.024 ----- 1.286 2.143 0.411 RESID 46 (L): 5.728 -0.255 ----- -0.297 0.889 1.368 RESID 47 (T): 6.729 0.057 ----- ----- -0.923 0.332 RESID 48 (S): -8.572 -0.088 ----- -0.499 1.031 0.033 RESID 49 (S): 2.233 0.169 ----- 0.923 1.465 -0.210 RESID 50 (V): -4.932 0.070 ----- 0.512 -1.401 -0.129 RESID 51 (T): 0.558 -0.204 ----- 0.943 -0.238 0.887 RESID 52 (W): 7.507 0.097 ----- -0.091 -0.614 0.813 RESID 53 (S): -1.717 -0.279 ----- -0.018 0.783 1.134 RESID 54 (S): -7.793 0.215 ----- -2.253 0.757 0.078 RESID 55 (S): 2.228 0.023 ----- -0.060 -0.682 1.272 RESID 56 (N): -1.796 0.000 ----- -0.185 -1.137 -0.532 RESID 57 (Q): 5.555 0.390 ----- -0.576 -0.075 0.743 RESID 58 (S): -0.301 -0.045 ----- -0.352 -0.301 -0.174 RESID 59 (Q): -2.394 0.220 ----- -0.982 1.112 -1.135 RESID 60 (A): -4.230 0.547 ----- 0.509 4.399 0.651 RESID 61 (K): -0.705 0.267 ----- -1.319 0.786 0.234 RESID 62 (V): -0.433 0.283 ----- -1.258 0.187 0.458 RESID 63 (S): -0.063 -0.174 ----- 1.513 1.915 -0.375 RESID 64 (N): 3.819 0.632 ----- 1.096 4.747 1.367 RESID 65 (A): 1.356 -0.137 ----- -0.172 -1.083 0.384 RESID 66 (S): 1.564 ----- ----- 3.851 -0.014 0.314 RESID 67 (E): -0.265 -0.027 ----- 0.930 -0.031 0.455 RESID 68 (T): -2.600 0.263 ----- -2.793 0.456 -0.819 RESID 69 (K): 2.085 -0.511 ----- 1.190 -0.047 -1.051 RESID 70 (G): 6.041 ----- ----- -0.761 ----- -0.180 RESID 71 (L): 3.169 -0.100 ----- -0.424 1.045 0.691 RESID 72 (V): -14.119 -0.205 ----- 1.109 -3.299 0.507 RESID 73 (T): -2.274 0.056 ----- 1.113 0.574 0.780 RESID 74 (G): 4.966 ----- ----- 2.490 ----- 0.949 RESID 75 (I): 5.065 -0.053 ----- 1.016 0.586 0.350 RESID 76 (A): 0.947 -0.193 ----- 1.156 0.739 0.949 RESID 77 (S): -5.152 -0.612 ----- -0.044 0.063 -0.479 RESID 78 (G): 0.973 ----- ----- 0.029 ----- -0.501 RESID 79 (N): -3.411 ----- ----- 0.560 0.406 -0.220 RESID 80 (P): ----- -0.033 ----- 0.670 -0.283 ----- RESID 81 (T): -4.359 0.364 ----- -0.063 1.223 0.421 RESID 82 (I): -1.768 ----- ----- -3.627 -2.247 0.320 RESID 83 (I): -1.586 -0.224 ----- 2.370 1.116 0.355 RESID 84 (A): -3.538 -0.807 ----- -0.038 -0.472 -0.331 RESID 85 (T): -6.149 0.391 ----- -0.379 1.841 -0.447 RESID 86 (Y): 5.304 -0.189 ----- 1.177 1.498 1.500 RESID 87 (G): 2.305 ----- ----- 0.606 ----- 0.247 RESID 88 (S): 2.829 -0.208 ----- 0.425 -0.127 0.425 RESID 89 (V): 2.066 0.062 ----- 0.608 -1.935 0.448 RESID 90 (S): 1.676 1.330 ----- 0.025 0.117 0.396 RESID 91 (G): 2.892 ----- ----- 0.770 ----- 0.367 RESID 92 (N): -3.067 ----- ----- 1.066 1.365 0.445 RESID 93 (T): -1.052 -0.064 ----- 0.284 -0.616 0.118 RESID 94 (I): 2.444 -0.253 ----- 1.719 -0.842 -0.630 RESID 95 (L): 1.573 -0.326 ----- 0.089 -0.157 0.702 RESID 96 (T): -6.375 0.176 ----- -0.155 1.794 -0.250 RESID 97 (V): 4.395 ----- ----- 1.326 -2.276 0.914 RESID 98 (N): 1.543 -0.022 ----- 0.575 2.309 0.609 RESID 99 (K): -0.391 0.187 ----- -0.039 0.988 0.697 RESID 100 (T): 1.147 0.309 ----- -2.316 1.031 0.271 RESID 101 (D): 2.186 0.005 ----- 0.193 -0.647 0.633 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 95 Average Difference: 0.124 +/- 3.947 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 94 Average Difference: -0.005 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 98 Average Difference: -0.198 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 91 Average Difference: -0.290 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 95 Average Difference: -0.269 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 123.728 -4.190 RESID 2 (N): HA 4.660 4.660 4.861 -0.201 RESID 2 (N): CA 53.375 53.375 52.726 0.649 RESID 2 (N): CB 38.819 38.819 38.709 0.110 RESID 2 (N): H 8.473 8.473 8.390 0.083 RESID 3 (I): N 120.822 120.822 121.399 -0.577 RESID 3 (I): HA 4.134 4.134 4.319 -0.185 RESID 3 (I): CA 61.242 61.242 61.690 -0.448 RESID 3 (I): CB 38.795 38.795 37.567 1.228 RESID 3 (I): H 8.075 8.075 8.190 -0.115 RESID 4 (D): N 124.424 124.424 122.896 1.528 RESID 4 (D): HA 4.621 4.621 4.541 0.080 RESID 4 (D): CA 54.259 54.259 54.763 -0.504 RESID 4 (D): CB 41.158 41.158 41.584 -0.426 RESID 4 (D): H 8.438 8.438 8.359 0.079 RESID 5 (I): N 121.072 121.072 123.482 -2.410 RESID 5 (I): HA 4.223 4.223 4.198 0.025 RESID 5 (I): CA 61.492 61.492 62.153 -0.660 RESID 5 (I): CB 38.607 38.607 36.324 2.283 RESID 5 (I): H 8.142 8.142 8.069 0.073 RESID 6 (T): N 118.243 118.243 122.714 -4.471 RESID 6 (T): HA 4.278 4.278 4.600 -0.322 RESID 6 (T): CA 62.425 62.425 62.229 0.196 RESID 6 (T): CB 69.891 69.891 69.214 0.677 RESID 6 (T): H 8.367 8.367 8.326 0.041 RESID 7 (V): N 122.730 122.730 120.777 1.953 RESID 7 (V): HA 4.105 4.105 4.367 -0.262 RESID 7 (V): CA 62.314 62.314 61.984 0.330 RESID 7 (V): CB 32.653 32.653 32.135 0.518 RESID 7 (V): H 8.095 8.095 8.043 0.052 RESID 8 (S): N 119.723 119.723 115.778 3.945 RESID 8 (S): HA 4.390 4.390 4.194 0.196 RESID 8 (S): CA 58.148 58.148 58.539 -0.392 RESID 8 (S): CB 63.988 63.988 62.456 1.532 RESID 8 (S): H 8.352 8.352 8.262 0.090 RESID 9 (A): N 126.516 126.516 121.245 5.271 RESID 9 (A): HA 4.264 4.264 4.026 0.238 RESID 9 (A): CA 52.201 52.201 52.488 -0.287 RESID 9 (A): CB 19.233 19.233 19.055 0.178 RESID 9 (A): H 8.365 8.365 7.578 0.787 RESID 10 (A): N 123.691 123.691 123.258 0.433 RESID 10 (A): HA 4.212 4.212 4.129 0.083 RESID 10 (A): CA 52.361 52.361 52.535 -0.174 RESID 10 (A): CB 19.534 19.534 18.022 1.512 RESID 10 (A): H 8.342 8.342 8.398 -0.056 RESID 11 (T): N 112.866 112.866 118.289 -5.423 RESID 11 (T): HA 4.609 4.609 4.025 0.584 RESID 11 (T): CA 60.251 60.251 63.142 -2.891 RESID 11 (T): CB 71.167 71.167 69.114 2.053 RESID 11 (T): H 8.547 8.547 7.967 0.580 RESID 12 (L): N 125.987 125.987 120.144 5.843 RESID 12 (L): HA 3.428 3.428 3.919 -0.491 RESID 12 (L): CA 56.216 56.216 54.686 1.530 RESID 12 (L): CB 41.294 41.294 40.952 0.342 RESID 12 (L): H 8.832 8.832 7.648 1.184 RESID 13 (S): N 123.347 123.347 118.324 5.023 RESID 13 (S): HA 4.556 4.556 4.496 0.060 RESID 13 (S): CA 59.802 59.802 59.049 0.753 RESID 13 (S): CB 64.524 64.524 65.193 -0.669 RESID 13 (S): H 9.143 9.143 8.583 0.560 RESID 14 (S): N 112.067 112.067 114.999 -2.932 RESID 14 (S): HA 4.485 4.485 4.680 -0.195 RESID 14 (S): CA 57.767 57.767 57.565 0.202 RESID 14 (S): CB 64.988 64.988 65.401 -0.413 RESID 14 (S): H 7.901 7.901 7.459 0.442 RESID 15 (I): N 120.108 120.108 121.990 -1.882 RESID 15 (I): HA 4.651 4.651 4.499 0.152 RESID 15 (I): CA 60.360 60.360 59.775 0.585 RESID 15 (I): CB 42.627 42.627 41.870 0.756 RESID 15 (I): H 8.611 8.611 8.401 0.210 RESID 16 (S): N 120.978 120.978 119.125 1.853 RESID 16 (S): HA 4.880 4.880 4.877 0.003 RESID 16 (S): CA 56.389 56.389 56.854 -0.465 RESID 16 (S): CB 65.628 65.628 65.405 0.223 RESID 16 (S): H 8.776 8.776 9.015 -0.239 RESID 17 (I): N 125.961 125.961 123.082 2.879 RESID 17 (I): HA 5.439 5.439 4.379 1.060 RESID 17 (I): CA 59.300 59.300 60.567 -1.267 RESID 17 (I): CB 39.536 39.536 41.097 -1.561 RESID 17 (I): H 8.838 8.838 8.612 0.226 RESID 18 (S): N 122.774 122.774 120.483 2.291 RESID 18 (S): CA 55.479 55.479 54.829 0.650 RESID 18 (S): CB 65.090 65.090 63.532 1.558 RESID 18 (S): H 9.101 9.101 8.687 0.414 RESID 19 (P): HA 4.695 4.695 4.877 -0.182 RESID 19 (P): CA 61.685 61.685 62.883 -1.198 RESID 19 (P): CB 34.998 34.998 32.699 2.299 RESID 20 (I): N 117.784 117.784 119.961 -2.177 RESID 20 (I): CA 61.535 61.535 60.581 0.954 RESID 20 (I): CB 39.132 39.132 41.043 -1.911 RESID 20 (I): H 8.214 8.214 8.185 0.029 RESID 21 (N): HA 4.763 4.763 4.837 -0.074 RESID 21 (N): CA 53.566 53.566 53.529 0.037 RESID 21 (N): CB 37.531 37.531 38.488 -0.957 RESID 22 (T): N 114.787 114.787 118.567 -3.780 RESID 22 (T): HA 4.572 4.572 4.495 0.077 RESID 22 (T): CA 61.231 61.231 60.766 0.465 RESID 22 (T): CB 69.883 69.883 72.001 -2.118 RESID 22 (T): H 8.846 8.846 7.983 0.863 RESID 23 (N): N 119.957 119.957 119.719 0.238 RESID 23 (N): HA 5.789 5.789 5.076 0.713 RESID 23 (N): CA 52.365 52.365 52.642 -0.277 RESID 23 (N): CB 41.327 41.327 40.875 0.452 RESID 23 (N): H 8.282 8.282 8.548 -0.266 RESID 24 (I): N 118.302 118.302 122.538 -4.236 RESID 24 (I): HA 4.703 4.703 4.375 0.328 RESID 24 (I): CA 59.608 59.608 58.913 0.696 RESID 24 (I): CB 42.498 42.498 40.305 2.193 RESID 24 (I): H 8.959 8.959 8.923 0.036 RESID 25 (N): N 122.659 122.659 124.321 -1.662 RESID 25 (N): HA 5.523 5.523 4.821 0.702 RESID 25 (N): CA 51.274 51.274 53.400 -2.126 RESID 25 (N): CB 39.186 39.186 41.138 -1.952 RESID 25 (N): H 8.376 8.376 8.692 -0.316 RESID 26 (T): N 108.598 108.598 113.293 -4.695 RESID 26 (T): H 8.169 8.169 8.789 -0.620 RESID 27 (T): HA 4.227 4.227 3.995 0.232 RESID 27 (T): CA 64.696 64.696 62.858 1.838 RESID 27 (T): CB 69.914 69.914 68.603 1.311 RESID 28 (V): N 124.010 124.010 123.126 0.884 RESID 28 (V): CA 62.525 62.525 60.215 2.310 RESID 28 (V): H 7.933 7.933 7.845 0.088 RESID 29 (S): CA 58.052 58.052 57.114 0.938 RESID 29 (S): CB 65.012 65.012 64.563 0.449 RESID 30 (K): N 124.031 124.031 124.407 -0.376 RESID 30 (K): HA 4.499 4.499 4.603 -0.104 RESID 30 (K): CA 54.855 54.855 55.177 -0.322 RESID 30 (K): CB 37.337 37.337 34.895 2.442 RESID 30 (K): H 9.362 9.362 8.494 0.868 RESID 31 (Q): N 128.579 128.579 124.234 4.345 RESID 31 (Q): HA 3.689 3.689 4.683 -0.994 RESID 31 (Q): CA 56.068 56.068 54.573 1.495 RESID 31 (Q): CB 29.300 29.300 29.992 -0.692 RESID 31 (Q): H 8.720 8.720 8.610 0.110 RESID 32 (F): N 128.404 128.404 124.616 3.788 RESID 32 (F): HA 4.988 4.988 5.005 -0.017 RESID 32 (F): CA 56.319 56.319 55.917 0.402 RESID 32 (F): CB 40.843 40.843 40.684 0.159 RESID 32 (F): H 7.734 7.734 8.613 -0.879 RESID 33 (F): N 114.574 114.574 118.810 -4.236 RESID 33 (F): HA 5.519 5.519 4.351 1.168 RESID 33 (F): CA 56.219 56.219 56.557 -0.338 RESID 33 (F): CB 42.799 42.799 42.762 0.037 RESID 33 (F): H 9.350 9.350 7.833 1.517 RESID 34 (A): N 123.237 123.237 125.361 -2.124 RESID 34 (A): HA 5.189 5.189 4.621 0.568 RESID 34 (A): CA 49.865 49.865 50.982 -1.117 RESID 34 (A): CB 21.831 21.831 21.799 0.032 RESID 34 (A): H 8.928 8.928 8.210 0.718 RESID 35 (V): N 122.872 122.872 117.462 5.410 RESID 35 (V): HA 4.657 4.657 4.643 0.014 RESID 35 (V): CA 61.179 61.179 59.362 1.817 RESID 35 (V): CB 34.218 34.218 34.947 -0.729 RESID 35 (V): H 8.943 8.943 8.547 0.396 RESID 36 (G): N 118.442 118.442 111.556 6.886 RESID 36 (G): CA 45.108 45.108 44.311 0.797 RESID 36 (G): H 9.840 9.840 8.846 0.994 RESID 37 (T): N 119.684 119.684 119.213 0.471 RESID 37 (T): HA 5.021 5.021 5.230 -0.209 RESID 37 (T): CA 62.439 62.439 60.623 1.815 RESID 37 (T): CB 69.781 69.781 70.450 -0.669 RESID 37 (T): H 8.624 8.624 8.151 0.473 RESID 38 (Y): N 126.765 126.765 126.185 0.580 RESID 38 (Y): HA 4.995 4.995 4.365 0.630 RESID 38 (Y): CA 58.011 58.011 59.528 -1.517 RESID 38 (Y): CB 40.909 40.909 40.182 0.727 RESID 38 (Y): H 9.401 9.401 8.321 1.080 RESID 39 (S): N 118.044 118.044 119.490 -1.446 RESID 39 (S): HA 4.083 4.083 4.221 -0.138 RESID 39 (S): CA 61.367 61.367 60.531 0.836 RESID 39 (S): CB 62.722 62.722 63.384 -0.662 RESID 39 (S): H 9.725 9.725 8.170 1.555 RESID 40 (D): N 119.583 119.583 118.997 0.586 RESID 40 (D): HA 4.713 4.713 4.645 0.068 RESID 40 (D): CA 52.738 52.738 54.113 -1.375 RESID 40 (D): CB 40.537 40.537 40.978 -0.441 RESID 40 (D): H 7.716 7.716 8.256 -0.540 RESID 41 (G): N 108.650 108.650 108.383 0.267 RESID 41 (G): CA 45.276 45.276 45.176 0.100 RESID 41 (G): H 8.417 8.417 8.047 0.370 RESID 42 (T): N 113.772 113.772 111.221 2.551 RESID 42 (T): CA 62.967 62.967 60.083 2.884 RESID 42 (T): CB 71.053 71.053 71.481 -0.428 RESID 42 (T): H 7.892 7.892 7.803 0.089 RESID 43 (K): N 118.360 118.360 122.301 -3.941 RESID 43 (K): CA 54.610 54.610 55.603 -0.993 RESID 43 (K): CB 36.729 36.729 34.879 1.850 RESID 43 (K): H 8.356 8.356 8.467 -0.111 RESID 44 (A): N 121.532 121.532 128.750 -7.218 RESID 44 (A): HA 4.639 4.639 4.575 0.063 RESID 44 (A): CA 51.411 51.411 51.852 -0.441 RESID 44 (A): CB 23.598 23.598 22.052 1.546 RESID 44 (A): H 8.890 8.890 8.844 0.046 RESID 45 (D): N 121.587 121.587 123.431 -1.844 RESID 45 (D): HA 4.805 4.805 4.733 0.072 RESID 45 (D): CA 55.272 55.272 55.354 -0.082 RESID 45 (D): CB 40.881 40.881 40.365 0.516 RESID 45 (D): H 8.961 8.961 8.530 0.431 RESID 46 (L): N 128.252 128.252 124.420 3.832 RESID 46 (L): HA 4.838 4.838 4.839 -0.001 RESID 46 (L): CA 53.603 53.603 53.763 -0.160 RESID 46 (L): CB 43.920 43.920 43.172 0.748 RESID 46 (L): H 9.214 9.214 7.852 1.362 RESID 47 (T): N 122.416 122.416 111.907 10.509 RESID 47 (T): HA 4.498 4.498 4.731 -0.233 RESID 47 (T): CB 69.413 69.413 70.977 -1.564 RESID 47 (T): H 8.986 8.986 8.590 0.396 RESID 48 (S): N 109.841 109.841 116.750 -6.909 RESID 48 (S): HA 4.477 4.477 4.311 0.166 RESID 48 (S): CA 60.134 60.134 59.961 0.173 RESID 48 (S): CB 63.846 63.846 62.784 1.062 RESID 48 (S): H 8.735 8.735 8.611 0.124 RESID 49 (S): N 116.988 116.988 115.038 1.950 RESID 49 (S): HA 4.694 4.694 4.309 0.385 RESID 49 (S): CA 59.965 59.965 60.295 -0.330 RESID 49 (S): CB 64.972 64.972 63.420 1.552 RESID 49 (S): H 8.066 8.066 8.206 -0.140 RESID 50 (V): N 113.701 113.701 115.380 -1.679 RESID 50 (V): HA 4.299 4.299 3.905 0.394 RESID 50 (V): CA 61.079 61.079 61.525 -0.446 RESID 50 (V): CB 32.172 32.172 32.579 -0.407 RESID 50 (V): H 7.481 7.481 7.205 0.276 RESID 51 (T): N 116.116 116.116 118.922 -2.806 RESID 51 (T): HA 4.510 4.510 4.701 -0.191 RESID 51 (T): CA 62.575 62.575 62.828 -0.253 RESID 51 (T): CB 70.008 70.008 69.822 0.186 RESID 51 (T): H 8.998 8.998 8.313 0.685 RESID 52 (W): N 133.471 133.471 126.599 6.872 RESID 52 (W): HA 5.366 5.366 5.169 0.197 RESID 52 (W): CA 56.750 56.750 56.526 0.224 RESID 52 (W): CB 31.469 31.469 31.137 0.332 RESID 52 (W): H 9.640 9.640 8.708 0.932 RESID 53 (S): N 116.986 116.986 119.437 -2.451 RESID 53 (S): HA 4.593 4.593 4.897 -0.304 RESID 53 (S): CA 58.025 58.025 57.790 0.235 RESID 53 (S): CB 65.888 65.888 64.523 1.365 RESID 53 (S): H 9.980 9.980 8.926 1.054 RESID 54 (S): N 112.794 112.794 121.623 -8.829 RESID 54 (S): HA 5.508 5.508 5.174 0.334 RESID 54 (S): CA 53.568 53.568 56.779 -3.211 RESID 54 (S): CB 66.245 66.245 66.291 -0.046 RESID 54 (S): H 8.566 8.566 8.615 -0.049 RESID 55 (S): N 122.420 122.420 117.162 5.258 RESID 55 (S): HA 4.235 4.235 4.150 0.085 RESID 55 (S): CA 60.526 60.526 60.404 0.122 RESID 55 (S): CB 62.670 62.670 63.527 -0.857 RESID 55 (S): H 9.679 9.679 8.444 1.235 RESID 56 (N): N 118.092 118.092 120.285 -2.193 RESID 56 (N): HA 4.724 4.724 4.656 0.068 RESID 56 (N): CA 53.583 53.583 53.430 0.153 RESID 56 (N): CB 37.883 37.883 38.202 -0.319 RESID 56 (N): H 7.992 7.992 8.332 -0.340 RESID 57 (Q): N 126.746 126.746 123.067 3.679 RESID 57 (Q): HA 4.517 4.517 4.118 0.399 RESID 57 (Q): CA 57.680 57.680 58.178 -0.498 RESID 57 (Q): CB 28.794 28.794 28.759 0.035 RESID 57 (Q): H 9.367 9.367 8.775 0.592 RESID 58 (S): N 113.148 113.148 113.106 0.042 RESID 58 (S): HA 4.302 4.302 4.363 -0.061 RESID 58 (S): CA 60.091 60.091 60.521 -0.430 RESID 58 (S): CB 63.026 63.026 63.246 -0.220 RESID 58 (S): H 8.203 8.203 8.102 0.101 RESID 59 (Q): N 116.425 116.425 117.994 -1.569 RESID 59 (Q): HA 4.542 4.542 4.458 0.084 RESID 59 (Q): CA 56.180 56.180 55.842 0.338 RESID 59 (Q): CB 29.623 29.623 29.357 0.266 RESID 59 (Q): H 7.278 7.278 7.618 -0.340 RESID 60 (A): N 119.214 119.214 124.317 -5.103 RESID 60 (A): HA 4.904 4.904 4.320 0.584 RESID 60 (A): CA 52.361 52.361 51.711 0.650 RESID 60 (A): CB 22.074 22.074 17.352 4.722 RESID 60 (A): H 8.139 8.139 7.482 0.657 RESID 61 (K): N 120.692 120.692 121.828 -1.136 RESID 61 (K): HA 4.875 4.875 4.606 0.269 RESID 61 (K): CA 53.804 53.804 55.252 -1.448 RESID 61 (K): CB 36.105 36.105 35.604 0.501 RESID 61 (K): H 8.392 8.392 8.051 0.341 RESID 62 (V): N 118.353 118.353 119.330 -0.977 RESID 62 (V): HA 4.934 4.934 4.815 0.119 RESID 62 (V): CA 58.065 58.065 58.735 -0.670 RESID 62 (V): CB 34.564 34.564 34.068 0.496 RESID 62 (V): H 8.724 8.724 8.175 0.549 RESID 63 (S): N 119.944 119.944 117.274 2.670 RESID 63 (S): HA 4.346 4.346 4.473 -0.127 RESID 63 (S): CA 57.530 57.530 56.913 0.616 RESID 63 (S): CB 63.859 63.859 62.950 0.909 RESID 63 (S): H 7.860 7.860 8.434 -0.574 RESID 64 (N): N 124.532 124.532 118.364 6.168 RESID 64 (N): HA 5.246 5.246 4.414 0.832 RESID 64 (N): CA 53.380 53.380 53.165 0.215 RESID 64 (N): CB 41.513 41.513 36.914 4.599 RESID 64 (N): H 9.151 9.151 7.848 1.303 RESID 65 (A): N 126.870 126.870 126.899 -0.029 RESID 65 (A): HA 4.309 4.309 4.398 -0.089 RESID 65 (A): CA 52.330 52.330 52.484 -0.154 RESID 65 (A): CB 18.544 18.544 19.428 -0.884 RESID 65 (A): H 8.115 8.115 7.975 0.140 RESID 66 (S): N 116.292 116.292 115.108 1.184 RESID 66 (S): CA 62.570 62.570 58.645 3.925 RESID 66 (S): CB 63.073 63.073 63.040 0.033 RESID 66 (S): H 8.743 8.743 8.479 0.264 RESID 67 (E): N 117.021 117.021 116.914 0.107 RESID 67 (E): HA 4.216 4.216 4.175 0.041 RESID 67 (E): CA 58.873 58.873 57.966 0.907 RESID 67 (E): CB 29.559 29.559 29.235 0.324 RESID 67 (E): H 9.186 9.186 8.583 0.603 RESID 68 (T): N 107.110 107.110 105.109 2.001 RESID 68 (T): HA 4.796 4.796 4.555 0.241 RESID 68 (T): CA 59.162 59.162 61.345 -2.183 RESID 68 (T): CB 69.331 69.331 69.662 -0.331 RESID 68 (T): H 7.369 7.369 8.082 -0.713 RESID 69 (K): N 122.826 122.826 121.022 1.804 RESID 69 (K): HA 3.669 3.669 4.557 -0.888 RESID 69 (K): CA 58.248 58.248 57.118 1.130 RESID 69 (K): CB 33.057 33.057 33.733 -0.677 RESID 69 (K): H 6.924 6.924 7.682 -0.758 RESID 70 (G): N 111.617 111.617 105.730 5.887 RESID 70 (G): CA 44.445 44.445 45.275 -0.830 RESID 70 (G): H 7.947 7.947 8.334 -0.387 RESID 71 (L): N 120.786 120.786 118.583 2.203 RESID 71 (L): HA 4.052 4.052 4.569 -0.517 RESID 71 (L): CA 55.592 55.592 55.985 -0.393 RESID 71 (L): CB 43.108 43.108 42.387 0.721 RESID 71 (L): H 7.782 7.782 7.381 0.401 RESID 72 (V): N 107.012 107.012 113.862 -6.850 RESID 72 (V): HA 4.631 4.631 5.103 -0.472 RESID 72 (V): CA 61.518 61.518 59.291 2.228 RESID 72 (V): CB 32.751 32.751 35.623 -2.872 RESID 72 (V): H 8.972 8.972 8.538 0.434 RESID 73 (T): N 121.860 121.860 117.185 4.675 RESID 73 (T): HA 4.764 4.764 4.821 -0.057 RESID 73 (T): CA 61.299 61.299 60.527 0.772 RESID 73 (T): CB 71.624 71.624 71.991 -0.367 RESID 73 (T): H 8.939 8.939 8.445 0.494 RESID 74 (G): N 114.171 114.171 109.650 4.521 RESID 74 (G): CA 46.346 46.346 43.510 2.836 RESID 74 (G): H 9.194 9.194 8.179 1.015 RESID 75 (I): N 126.338 126.338 120.616 5.722 RESID 75 (I): HA 4.117 4.117 4.262 -0.145 RESID 75 (I): CA 61.735 61.735 61.181 0.554 RESID 75 (I): CB 38.859 38.859 38.990 -0.131 RESID 75 (I): H 8.910 8.910 8.517 0.393 RESID 76 (A): N 122.268 122.268 119.443 2.825 RESID 76 (A): HA 4.391 4.391 4.659 -0.268 RESID 76 (A): CA 51.898 51.898 50.426 1.472 RESID 76 (A): CB 21.985 21.985 20.917 1.068 RESID 76 (A): H 8.410 8.410 7.443 0.967 RESID 77 (S): N 110.536 110.536 114.818 -4.282 RESID 77 (S): HA 3.998 3.998 4.555 -0.557 RESID 77 (S): CA 58.637 58.637 58.081 0.556 RESID 77 (S): CB 64.148 64.148 64.278 -0.130 RESID 77 (S): H 8.086 8.086 8.401 -0.315 RESID 78 (G): N 108.428 108.428 110.298 -1.870 RESID 78 (G): CA 44.544 44.544 44.865 -0.321 RESID 78 (G): H 8.051 8.051 9.004 -0.953 RESID 79 (N): N 116.152 116.152 118.100 -1.948 RESID 79 (N): CA 51.395 51.395 49.833 1.562 RESID 79 (N): CB 39.858 39.858 38.819 1.039 RESID 79 (N): H 8.222 8.222 8.466 -0.244 RESID 80 (P): HA 4.433 4.433 4.392 0.041 RESID 80 (P): CA 63.499 63.499 62.807 0.692 RESID 80 (P): CB 32.002 32.002 32.045 -0.043 RESID 81 (T): N 115.077 115.077 120.540 -5.463 RESID 81 (T): HA 4.838 4.838 4.409 0.429 RESID 81 (T): CA 61.792 61.792 62.731 -0.939 RESID 81 (T): CB 70.635 70.635 69.263 1.372 RESID 81 (T): H 8.754 8.754 8.343 0.411 RESID 82 (I): N 126.538 126.538 128.547 -2.009 RESID 82 (I): CA 57.728 57.728 61.255 -3.527 RESID 82 (I): CB 36.731 36.731 38.318 -1.587 RESID 82 (I): H 8.986 8.986 8.603 0.383 RESID 83 (I): N 126.649 126.649 127.820 -1.171 RESID 83 (I): HA 4.642 4.642 4.677 -0.035 RESID 83 (I): CA 60.636 60.636 58.052 2.584 RESID 83 (I): CB 40.952 40.952 39.100 1.852 RESID 83 (I): H 8.973 8.973 8.346 0.627 RESID 84 (A): N 126.429 126.429 129.556 -3.127 RESID 84 (A): HA 4.495 4.495 5.295 -0.800 RESID 84 (A): CA 49.741 49.741 49.748 -0.007 RESID 84 (A): CB 21.444 21.444 22.040 -0.596 RESID 84 (A): H 8.423 8.423 8.511 -0.088 RESID 85 (T): N 116.628 116.628 117.967 -1.339 RESID 85 (T): HA 4.819 4.819 4.660 0.159 RESID 85 (T): CA 61.556 61.556 61.193 0.363 RESID 85 (T): CB 71.694 71.694 70.515 1.179 RESID 85 (T): H 8.147 8.147 8.720 -0.573 RESID 86 (Y): N 127.831 127.831 128.012 -0.181 RESID 86 (Y): HA 4.601 4.601 4.699 -0.098 RESID 86 (Y): CA 57.703 57.703 57.951 -0.248 RESID 86 (Y): CB 40.488 40.488 41.014 -0.526 RESID 86 (Y): H 9.123 9.123 8.240 0.883 RESID 87 (G): N 118.193 118.193 115.476 2.717 RESID 87 (G): CA 47.004 47.004 46.320 0.684 RESID 87 (G): H 8.760 8.760 8.353 0.407 RESID 88 (S): N 121.951 121.951 119.387 2.564 RESID 88 (S): HA 4.339 4.339 4.621 -0.282 RESID 88 (S): CA 58.673 58.673 58.137 0.536 RESID 88 (S): CB 63.569 63.569 64.148 -0.579 RESID 88 (S): H 8.768 8.768 8.438 0.330 RESID 89 (V): N 124.193 124.193 121.789 2.404 RESID 89 (V): HA 4.235 4.235 4.282 -0.047 RESID 89 (V): CA 61.891 61.891 61.369 0.522 RESID 89 (V): CB 33.106 33.106 35.026 -1.920 RESID 89 (V): H 7.860 7.860 7.526 0.334 RESID 90 (S): N 118.986 118.986 119.524 -0.538 RESID 90 (S): HA 5.503 5.503 5.087 0.416 RESID 90 (S): CA 56.541 56.541 56.471 0.070 RESID 90 (S): CB 66.805 66.805 66.689 0.116 RESID 90 (S): H 8.523 8.523 8.415 0.108 RESID 91 (G): N 111.324 111.324 106.444 4.880 RESID 91 (G): CA 44.248 44.248 43.792 0.456 RESID 91 (G): H 8.961 8.961 8.318 0.643 RESID 92 (N): N 114.845 114.845 116.223 -1.378 RESID 92 (N): CA 52.858 52.858 51.960 0.898 RESID 92 (N): CB 43.278 43.278 42.438 0.840 RESID 92 (N): H 8.730 8.730 8.282 0.448 RESID 93 (T): N 114.421 114.421 115.350 -0.929 RESID 93 (T): HA 4.659 4.659 4.638 0.021 RESID 93 (T): CA 61.877 61.877 61.488 0.389 RESID 93 (T): CB 70.809 70.809 71.604 -0.795 RESID 93 (T): H 8.917 8.917 8.677 0.240 RESID 94 (I): N 125.766 125.766 126.493 -0.727 RESID 94 (I): HA 4.539 4.539 4.370 0.169 RESID 94 (I): CA 61.434 61.434 60.332 1.102 RESID 94 (I): CB 39.229 39.229 39.706 -0.477 RESID 94 (I): H 8.012 8.012 8.725 -0.713 RESID 95 (L): N 129.200 129.200 130.151 -0.951 RESID 95 (L): HA 4.679 4.679 5.140 -0.461 RESID 95 (L): CA 53.767 53.767 53.420 0.347 RESID 95 (L): CB 45.660 45.660 45.612 0.048 RESID 95 (L): H 8.780 8.780 8.617 0.163 RESID 96 (T): N 117.640 117.640 122.319 -4.679 RESID 96 (T): HA 4.729 4.729 4.670 0.059 RESID 96 (T): CA 62.806 62.806 61.646 1.160 RESID 96 (T): CB 70.447 70.447 69.302 1.145 RESID 96 (T): H 7.889 7.889 8.202 -0.313 RESID 97 (V): N 127.422 127.422 123.871 3.551 RESID 97 (V): CA 60.599 60.599 59.076 1.523 RESID 97 (V): CB 31.387 31.387 33.297 -1.910 RESID 97 (V): H 9.125 9.125 8.482 0.643 RESID 98 (N): N 126.554 126.554 125.678 0.876 RESID 98 (N): HA 4.820 4.820 4.867 -0.047 RESID 98 (N): CA 52.751 52.751 52.091 0.660 RESID 98 (N): CB 40.805 40.805 38.466 2.339 RESID 98 (N): H 8.990 8.990 8.141 0.849 RESID 99 (K): N 122.429 122.429 123.313 -0.884 RESID 99 (K): HA 4.411 4.411 4.260 0.151 RESID 99 (K): CA 56.554 56.554 56.183 0.371 RESID 99 (K): CB 33.122 33.122 31.755 1.367 RESID 99 (K): H 8.543 8.543 8.121 0.422 RESID 100 (T): N 119.080 119.080 115.053 4.027 RESID 100 (T): HA 4.308 4.308 4.105 0.203 RESID 100 (T): CA 62.162 62.162 63.724 -1.562 RESID 100 (T): CB 69.881 69.881 69.025 0.856 RESID 100 (T): H 8.407 8.407 8.075 0.332 RESID 101 (D): N 123.942 123.942 122.502 1.440 RESID 101 (D): HA 4.655 4.655 4.765 -0.110 RESID 101 (D): CA 54.559 54.559 55.403 -0.844 RESID 101 (D): CB 41.111 41.111 41.598 -0.487 RESID 101 (D): H 8.561 8.561 8.075 0.486 N HA C CA CB H RESID 3 (I): -0.577 -0.185 ----- -0.448 1.228 -0.115 RESID 4 (D): 1.528 0.080 ----- -0.504 -0.426 0.079 RESID 5 (I): -2.410 0.025 ----- -0.660 2.283 0.073 RESID 6 (T): -4.471 -0.322 ----- 0.196 0.677 0.041 RESID 7 (V): 1.953 -0.262 ----- 0.330 0.518 0.052 RESID 8 (S): 3.945 0.196 ----- -0.392 1.532 0.090 RESID 9 (A): 5.271 0.238 ----- -0.287 0.178 0.787 RESID 10 (A): 0.433 0.083 ----- -0.174 1.512 -0.056 RESID 11 (T): -5.423 0.584 ----- -2.891 2.053 0.580 RESID 12 (L): 5.843 -0.491 ----- 1.530 0.342 1.184 RESID 13 (S): 5.023 0.060 ----- 0.753 -0.669 0.560 RESID 14 (S): -2.932 -0.195 ----- 0.202 -0.413 0.442 RESID 15 (I): -1.882 0.152 ----- 0.585 0.756 0.210 RESID 16 (S): 1.853 0.003 ----- -0.465 0.223 -0.239 RESID 17 (I): 2.879 1.060 ----- -1.267 -1.561 0.226 RESID 18 (S): 2.291 ----- ----- 0.650 1.558 0.414 RESID 19 (P): ----- -0.182 ----- -1.198 2.299 ----- RESID 20 (I): -2.177 ----- ----- 0.954 -1.911 0.029 RESID 21 (N): ----- -0.074 ----- 0.037 -0.957 ----- RESID 22 (T): -3.780 0.077 ----- 0.465 -2.118 0.863 RESID 23 (N): 0.238 0.713 ----- -0.277 0.452 -0.266 RESID 24 (I): -4.236 0.328 ----- 0.696 2.193 0.036 RESID 25 (N): -1.662 0.702 ----- -2.126 -1.952 -0.316 RESID 26 (T): -4.695 ----- ----- ----- ----- -0.620 RESID 27 (T): ----- 0.232 ----- 1.838 1.311 ----- RESID 28 (V): 0.884 ----- ----- 2.310 ----- 0.088 RESID 29 (S): ----- ----- ----- 0.938 0.449 ----- RESID 30 (K): -0.376 -0.104 ----- -0.322 2.442 0.868 RESID 31 (Q): 4.345 -0.994 ----- 1.495 -0.692 0.110 RESID 32 (F): 3.788 -0.017 ----- 0.402 0.159 -0.879 RESID 33 (F): -4.236 1.168 ----- -0.338 0.037 1.517 RESID 34 (A): -2.124 0.568 ----- -1.117 0.032 0.718 RESID 35 (V): 5.410 0.014 ----- 1.817 -0.729 0.396 RESID 36 (G): 6.886 ----- ----- 0.797 ----- 0.994 RESID 37 (T): 0.471 -0.209 ----- 1.815 -0.669 0.473 RESID 38 (Y): 0.580 0.630 ----- -1.517 0.727 1.080 RESID 39 (S): -1.446 -0.138 ----- 0.836 -0.662 1.555 RESID 40 (D): 0.586 0.068 ----- -1.375 -0.441 -0.540 RESID 41 (G): 0.267 ----- ----- 0.100 ----- 0.370 RESID 42 (T): 2.551 ----- ----- 2.884 -0.428 0.089 RESID 43 (K): -3.941 ----- ----- -0.993 1.850 -0.111 RESID 44 (A): -7.218 0.063 ----- -0.441 1.546 0.046 RESID 45 (D): -1.844 0.072 ----- -0.082 0.516 0.431 RESID 46 (L): 3.832 -0.001 ----- -0.160 0.748 1.362 RESID 47 (T): 10.509 -0.233 ----- ----- -1.564 0.396 RESID 48 (S): -6.909 0.166 ----- 0.173 1.062 0.124 RESID 49 (S): 1.950 0.385 ----- -0.330 1.552 -0.140 RESID 50 (V): -1.679 0.394 ----- -0.446 -0.407 0.276 RESID 51 (T): -2.806 -0.191 ----- -0.253 0.186 0.685 RESID 52 (W): 6.872 0.197 ----- 0.224 0.332 0.932 RESID 53 (S): -2.451 -0.304 ----- 0.235 1.365 1.054 RESID 54 (S): -8.829 0.334 ----- -3.211 -0.046 -0.049 RESID 55 (S): 5.258 0.085 ----- 0.122 -0.857 1.235 RESID 56 (N): -2.193 0.068 ----- 0.153 -0.319 -0.340 RESID 57 (Q): 3.679 0.399 ----- -0.498 0.035 0.592 RESID 58 (S): 0.042 -0.061 ----- -0.430 -0.220 0.101 RESID 59 (Q): -1.569 0.084 ----- 0.338 0.266 -0.340 RESID 60 (A): -5.103 0.584 ----- 0.650 4.722 0.657 RESID 61 (K): -1.136 0.269 ----- -1.448 0.501 0.341 RESID 62 (V): -0.977 0.119 ----- -0.670 0.496 0.549 RESID 63 (S): 2.670 -0.127 ----- 0.616 0.909 -0.574 RESID 64 (N): 6.168 0.832 ----- 0.215 4.599 1.303 RESID 65 (A): -0.029 -0.089 ----- -0.154 -0.884 0.140 RESID 66 (S): 1.184 ----- ----- 3.925 0.033 0.264 RESID 67 (E): 0.107 0.041 ----- 0.907 0.324 0.603 RESID 68 (T): 2.001 0.241 ----- -2.183 -0.331 -0.713 RESID 69 (K): 1.804 -0.888 ----- 1.130 -0.677 -0.758 RESID 70 (G): 5.887 ----- ----- -0.830 ----- -0.387 RESID 71 (L): 2.203 -0.517 ----- -0.393 0.721 0.401 RESID 72 (V): -6.850 -0.472 ----- 2.228 -2.872 0.434 RESID 73 (T): 4.675 -0.057 ----- 0.772 -0.367 0.494 RESID 74 (G): 4.521 ----- ----- 2.836 ----- 1.015 RESID 75 (I): 5.722 -0.145 ----- 0.554 -0.131 0.393 RESID 76 (A): 2.825 -0.268 ----- 1.472 1.068 0.967 RESID 77 (S): -4.282 -0.557 ----- 0.556 -0.130 -0.315 RESID 78 (G): -1.870 ----- ----- -0.321 ----- -0.953 RESID 79 (N): -1.948 ----- ----- 1.562 1.039 -0.244 RESID 80 (P): ----- 0.041 ----- 0.692 -0.043 ----- RESID 81 (T): -5.463 0.429 ----- -0.939 1.372 0.411 RESID 82 (I): -2.009 ----- ----- -3.527 -1.587 0.383 RESID 83 (I): -1.171 -0.035 ----- 2.584 1.852 0.627 RESID 84 (A): -3.127 -0.800 ----- -0.007 -0.596 -0.088 RESID 85 (T): -1.339 0.159 ----- 0.363 1.179 -0.573 RESID 86 (Y): -0.181 -0.098 ----- -0.248 -0.526 0.883 RESID 87 (G): 2.717 ----- ----- 0.684 ----- 0.407 RESID 88 (S): 2.564 -0.282 ----- 0.536 -0.579 0.330 RESID 89 (V): 2.404 -0.047 ----- 0.522 -1.920 0.334 RESID 90 (S): -0.538 0.416 ----- 0.070 0.116 0.108 RESID 91 (G): 4.880 ----- ----- 0.456 ----- 0.643 RESID 92 (N): -1.378 ----- ----- 0.898 0.840 0.448 RESID 93 (T): -0.929 0.021 ----- 0.389 -0.795 0.240 RESID 94 (I): -0.727 0.169 ----- 1.102 -0.477 -0.713 RESID 95 (L): -0.951 -0.461 ----- 0.347 0.048 0.163 RESID 96 (T): -4.679 0.059 ----- 1.160 1.145 -0.313 RESID 97 (V): 3.551 ----- ----- 1.523 -1.910 0.643 RESID 98 (N): 0.876 -0.047 ----- 0.660 2.339 0.849 RESID 99 (K): -0.884 0.151 ----- 0.371 1.367 0.422 RESID 100 (T): 4.027 0.203 ----- -1.562 0.856 0.332 RESID 101 (D): 1.440 -0.110 ----- -0.844 -0.487 0.486 DATA CS_STAT_INFO N RMS: 3.671 ppm Count: 95 Average Difference: -0.208 +/- 3.685 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 94 Average Difference: -0.011 +/- 0.444 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: 1.224 ppm Count: 98 Average Difference: -0.183 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 91 Average Difference: -0.293 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 95 Average Difference: -0.283 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 119.538 119.538 118.240 1.298 RESID 2 (N): HA 4.660 4.660 4.488 0.172 RESID 2 (N): CA 53.375 53.375 53.422 -0.047 RESID 2 (N): CB 38.819 38.819 38.804 0.014 RESID 2 (N): H 8.473 8.473 8.157 0.316 RESID 3 (I): N 120.822 120.822 120.914 -0.092 RESID 3 (I): HA 4.134 4.134 4.283 -0.149 RESID 3 (I): CA 61.242 61.242 60.868 0.374 RESID 3 (I): CB 38.795 38.795 39.524 -0.729 RESID 3 (I): H 8.075 8.075 8.355 -0.280 RESID 4 (D): N 124.424 124.424 127.938 -3.514 RESID 4 (D): HA 4.621 4.621 4.480 0.141 RESID 4 (D): CA 54.259 54.259 54.499 -0.240 RESID 4 (D): CB 41.158 41.158 40.924 0.234 RESID 4 (D): H 8.438 8.438 8.489 -0.051 RESID 5 (I): N 121.072 121.072 119.043 2.029 RESID 5 (I): HA 4.223 4.223 3.792 0.431 RESID 5 (I): CA 61.492 61.492 61.930 -0.438 RESID 5 (I): CB 38.607 38.607 38.087 0.520 RESID 5 (I): H 8.142 8.142 7.684 0.458 RESID 6 (T): N 118.243 118.243 114.750 3.493 RESID 6 (T): HA 4.278 4.278 4.772 -0.494 RESID 6 (T): CA 62.425 62.425 61.007 1.418 RESID 6 (T): CB 69.891 69.891 70.314 -0.423 RESID 6 (T): H 8.367 8.367 7.991 0.376 RESID 7 (V): N 122.730 122.730 118.507 4.223 RESID 7 (V): HA 4.105 4.105 4.651 -0.546 RESID 7 (V): CA 62.314 62.314 60.087 2.227 RESID 7 (V): CB 32.653 32.653 33.395 -0.742 RESID 7 (V): H 8.095 8.095 8.093 0.002 RESID 8 (S): N 119.723 119.723 116.987 2.736 RESID 8 (S): HA 4.390 4.390 4.549 -0.159 RESID 8 (S): CA 58.148 58.148 58.925 -0.777 RESID 8 (S): CB 63.988 63.988 63.537 0.451 RESID 8 (S): H 8.352 8.352 8.364 -0.012 RESID 9 (A): N 126.516 126.516 127.130 -0.614 RESID 9 (A): HA 4.264 4.264 4.741 -0.477 RESID 9 (A): CA 52.201 52.201 52.487 -0.286 RESID 9 (A): CB 19.233 19.233 20.658 -1.425 RESID 9 (A): H 8.365 8.365 8.279 0.086 RESID 10 (A): N 123.691 123.691 124.425 -0.734 RESID 10 (A): HA 4.212 4.212 4.562 -0.350 RESID 10 (A): CA 52.361 52.361 51.998 0.363 RESID 10 (A): CB 19.534 19.534 20.563 -1.029 RESID 10 (A): H 8.342 8.342 8.019 0.323 RESID 11 (T): N 112.866 112.866 112.606 0.260 RESID 11 (T): HA 4.609 4.609 4.087 0.522 RESID 11 (T): CA 60.251 60.251 62.586 -2.335 RESID 11 (T): CB 71.167 71.167 68.183 2.984 RESID 11 (T): H 8.547 8.547 8.075 0.472 RESID 12 (L): N 125.987 125.987 120.683 5.304 RESID 12 (L): HA 3.428 3.428 4.044 -0.616 RESID 12 (L): CA 56.216 56.216 55.028 1.188 RESID 12 (L): CB 41.294 41.294 40.812 0.481 RESID 12 (L): H 8.832 8.832 7.806 1.026 RESID 13 (S): N 123.347 123.347 120.216 3.131 RESID 13 (S): HA 4.556 4.556 4.488 0.068 RESID 13 (S): CA 59.802 59.802 58.533 1.269 RESID 13 (S): CB 64.524 64.524 64.300 0.224 RESID 13 (S): H 9.143 9.143 8.163 0.980 RESID 14 (S): N 112.067 112.067 116.446 -4.379 RESID 14 (S): HA 4.485 4.485 4.646 -0.161 RESID 14 (S): CA 57.767 57.767 57.670 0.097 RESID 14 (S): CB 64.988 64.988 65.714 -0.726 RESID 14 (S): H 7.901 7.901 7.466 0.435 RESID 15 (I): N 120.108 120.108 120.622 -0.514 RESID 15 (I): HA 4.651 4.651 4.372 0.279 RESID 15 (I): CA 60.360 60.360 59.169 1.191 RESID 15 (I): CB 42.627 42.627 40.854 1.773 RESID 15 (I): H 8.611 8.611 8.370 0.241 RESID 16 (S): N 120.978 120.978 120.520 0.458 RESID 16 (S): HA 4.880 4.880 4.871 0.009 RESID 16 (S): CA 56.389 56.389 57.141 -0.752 RESID 16 (S): CB 65.628 65.628 64.153 1.474 RESID 16 (S): H 8.776 8.776 8.768 0.008 RESID 17 (I): N 125.961 125.961 125.276 0.685 RESID 17 (I): HA 5.439 5.439 4.544 0.895 RESID 17 (I): CA 59.300 59.300 60.132 -0.832 RESID 17 (I): CB 39.536 39.536 40.560 -1.024 RESID 17 (I): H 8.838 8.838 8.579 0.259 RESID 18 (S): N 122.774 122.774 121.815 0.959 RESID 18 (S): CA 55.479 55.479 55.426 0.053 RESID 18 (S): CB 65.090 65.090 64.393 0.697 RESID 18 (S): H 9.101 9.101 8.902 0.199 RESID 19 (P): HA 4.695 4.695 4.790 -0.095 RESID 19 (P): CA 61.685 61.685 62.624 -0.939 RESID 19 (P): CB 34.998 34.998 32.576 2.422 RESID 20 (I): N 117.784 117.784 121.317 -3.533 RESID 20 (I): CA 61.535 61.535 60.045 1.490 RESID 20 (I): CB 39.132 39.132 41.103 -1.971 RESID 20 (I): H 8.214 8.214 8.108 0.106 RESID 21 (N): HA 4.763 4.763 5.110 -0.347 RESID 21 (N): CA 53.566 53.566 52.721 0.845 RESID 21 (N): CB 37.531 37.531 38.942 -1.411 RESID 22 (T): N 114.787 114.787 118.613 -3.826 RESID 22 (T): HA 4.572 4.572 4.599 -0.027 RESID 22 (T): CA 61.231 61.231 60.625 0.606 RESID 22 (T): CB 69.883 69.883 71.309 -1.426 RESID 22 (T): H 8.846 8.846 8.073 0.773 RESID 23 (N): N 119.957 119.957 120.702 -0.745 RESID 23 (N): HA 5.789 5.789 4.919 0.870 RESID 23 (N): CA 52.365 52.365 52.803 -0.438 RESID 23 (N): CB 41.327 41.327 39.605 1.722 RESID 23 (N): H 8.282 8.282 8.517 -0.235 RESID 24 (I): N 118.302 118.302 117.423 0.879 RESID 24 (I): HA 4.703 4.703 4.595 0.108 RESID 24 (I): CA 59.608 59.608 59.713 -0.105 RESID 24 (I): CB 42.498 42.498 41.849 0.649 RESID 24 (I): H 8.959 8.959 8.761 0.198 RESID 25 (N): N 122.659 122.659 121.276 1.383 RESID 25 (N): HA 5.523 5.523 4.923 0.600 RESID 25 (N): CA 51.274 51.274 52.484 -1.210 RESID 25 (N): CB 39.186 39.186 41.164 -1.978 RESID 25 (N): H 8.376 8.376 8.524 -0.148 RESID 26 (T): N 108.598 108.598 113.008 -4.410 RESID 26 (T): H 8.169 8.169 8.833 -0.664 RESID 27 (T): HA 4.227 4.227 4.047 0.180 RESID 27 (T): CA 64.696 64.696 62.873 1.823 RESID 27 (T): CB 69.914 69.914 69.123 0.791 RESID 28 (V): N 124.010 124.010 122.632 1.378 RESID 28 (V): CA 62.525 62.525 61.116 1.409 RESID 28 (V): H 7.933 7.933 7.899 0.034 RESID 29 (S): CA 58.052 58.052 57.028 1.024 RESID 29 (S): CB 65.012 65.012 64.727 0.285 RESID 30 (K): N 124.031 124.031 124.274 -0.243 RESID 30 (K): HA 4.499 4.499 4.568 -0.069 RESID 30 (K): CA 54.855 54.855 54.744 0.111 RESID 30 (K): CB 37.337 37.337 34.318 3.019 RESID 30 (K): H 9.362 9.362 8.401 0.961 RESID 31 (Q): N 128.579 128.579 124.870 3.709 RESID 31 (Q): HA 3.689 3.689 4.600 -0.911 RESID 31 (Q): CA 56.068 56.068 54.787 1.281 RESID 31 (Q): CB 29.300 29.300 29.352 -0.052 RESID 31 (Q): H 8.720 8.720 8.514 0.206 RESID 32 (F): N 128.404 128.404 123.815 4.589 RESID 32 (F): HA 4.988 4.988 4.813 0.175 RESID 32 (F): CA 56.319 56.319 55.387 0.932 RESID 32 (F): CB 40.843 40.843 40.687 0.156 RESID 32 (F): H 7.734 7.734 8.338 -0.604 RESID 33 (F): N 114.574 114.574 119.763 -5.189 RESID 33 (F): HA 5.519 5.519 4.480 1.039 RESID 33 (F): CA 56.219 56.219 57.141 -0.922 RESID 33 (F): CB 42.799 42.799 42.997 -0.198 RESID 33 (F): H 9.350 9.350 8.155 1.195 RESID 34 (A): N 123.237 123.237 126.051 -2.814 RESID 34 (A): HA 5.189 5.189 4.781 0.408 RESID 34 (A): CA 49.865 49.865 51.153 -1.288 RESID 34 (A): CB 21.831 21.831 21.801 0.030 RESID 34 (A): H 8.928 8.928 8.365 0.563 RESID 35 (V): N 122.872 122.872 122.187 0.685 RESID 35 (V): HA 4.657 4.657 4.389 0.268 RESID 35 (V): CA 61.179 61.179 60.577 0.602 RESID 35 (V): CB 34.218 34.218 35.523 -1.305 RESID 35 (V): H 8.943 8.943 8.685 0.258 RESID 36 (G): N 118.442 118.442 112.742 5.700 RESID 36 (G): CA 45.108 45.108 43.891 1.217 RESID 36 (G): H 9.840 9.840 9.076 0.764 RESID 37 (T): N 119.684 119.684 122.805 -3.121 RESID 37 (T): HA 5.021 5.021 5.214 -0.193 RESID 37 (T): CA 62.439 62.439 61.285 1.154 RESID 37 (T): CB 69.781 69.781 70.338 -0.557 RESID 37 (T): H 8.624 8.624 8.033 0.591 RESID 38 (Y): N 126.765 126.765 126.301 0.464 RESID 38 (Y): HA 4.995 4.995 4.423 0.572 RESID 38 (Y): CA 58.011 58.011 59.050 -1.040 RESID 38 (Y): CB 40.909 40.909 39.112 1.796 RESID 38 (Y): H 9.401 9.401 8.398 1.003 RESID 39 (S): N 118.044 118.044 118.215 -0.171 RESID 39 (S): HA 4.083 4.083 4.236 -0.153 RESID 39 (S): CA 61.367 61.367 60.794 0.573 RESID 39 (S): CB 62.722 62.722 63.291 -0.569 RESID 39 (S): H 9.725 9.725 8.636 1.089 RESID 40 (D): N 119.583 119.583 119.763 -0.180 RESID 40 (D): HA 4.713 4.713 4.646 0.067 RESID 40 (D): CA 52.738 52.738 54.731 -1.994 RESID 40 (D): CB 40.537 40.537 40.923 -0.386 RESID 40 (D): H 7.716 7.716 8.312 -0.596 RESID 41 (G): N 108.650 108.650 109.708 -1.058 RESID 41 (G): CA 45.276 45.276 45.151 0.124 RESID 41 (G): H 8.417 8.417 7.975 0.442 RESID 42 (T): N 113.772 113.772 113.367 0.405 RESID 42 (T): CA 62.967 62.967 60.589 2.378 RESID 42 (T): CB 71.053 71.053 71.638 -0.585 RESID 42 (T): H 7.892 7.892 7.789 0.103 RESID 43 (K): N 118.360 118.360 121.630 -3.270 RESID 43 (K): CA 54.610 54.610 55.444 -0.834 RESID 43 (K): CB 36.729 36.729 35.038 1.692 RESID 43 (K): H 8.356 8.356 8.503 -0.147 RESID 44 (A): N 121.532 121.532 128.228 -6.696 RESID 44 (A): HA 4.639 4.639 4.692 -0.053 RESID 44 (A): CA 51.411 51.411 51.469 -0.058 RESID 44 (A): CB 23.598 23.598 22.217 1.381 RESID 44 (A): H 8.890 8.890 8.829 0.061 RESID 45 (D): N 121.587 121.587 121.484 0.103 RESID 45 (D): HA 4.805 4.805 4.616 0.189 RESID 45 (D): CA 55.272 55.272 54.724 0.548 RESID 45 (D): CB 40.881 40.881 39.766 1.115 RESID 45 (D): H 8.961 8.961 8.624 0.337 RESID 46 (L): N 128.252 128.252 124.738 3.514 RESID 46 (L): HA 4.838 4.838 5.127 -0.289 RESID 46 (L): CA 53.603 53.603 54.013 -0.410 RESID 46 (L): CB 43.920 43.920 44.303 -0.383 RESID 46 (L): H 9.214 9.214 7.876 1.338 RESID 47 (T): N 122.416 122.416 118.205 4.211 RESID 47 (T): HA 4.498 4.498 4.502 -0.004 RESID 47 (T): CB 69.413 69.413 69.672 -0.259 RESID 47 (T): H 8.986 8.986 8.853 0.133 RESID 48 (S): N 109.841 109.841 117.738 -7.897 RESID 48 (S): HA 4.477 4.477 4.499 -0.022 RESID 48 (S): CA 60.134 60.134 60.347 -0.213 RESID 48 (S): CB 63.846 63.846 63.228 0.618 RESID 48 (S): H 8.735 8.735 8.151 0.584 RESID 49 (S): N 116.988 116.988 113.433 3.555 RESID 49 (S): HA 4.694 4.694 4.336 0.358 RESID 49 (S): CA 59.965 59.965 59.077 0.888 RESID 49 (S): CB 64.972 64.972 63.114 1.858 RESID 49 (S): H 8.066 8.066 8.277 -0.211 RESID 50 (V): N 113.701 113.701 120.093 -6.392 RESID 50 (V): HA 4.299 4.299 3.968 0.331 RESID 50 (V): CA 61.079 61.079 60.864 0.215 RESID 50 (V): CB 32.172 32.172 32.327 -0.155 RESID 50 (V): H 7.481 7.481 7.150 0.331 RESID 51 (T): N 116.116 116.116 119.021 -2.905 RESID 51 (T): HA 4.510 4.510 4.235 0.275 RESID 51 (T): CA 62.575 62.575 61.036 1.539 RESID 51 (T): CB 70.008 70.008 70.016 -0.008 RESID 51 (T): H 8.998 8.998 8.322 0.676 RESID 52 (W): N 133.471 133.471 125.399 8.072 RESID 52 (W): HA 5.366 5.366 5.504 -0.138 RESID 52 (W): CA 56.750 56.750 55.889 0.861 RESID 52 (W): CB 31.469 31.469 31.737 -0.268 RESID 52 (W): H 9.640 9.640 8.712 0.928 RESID 53 (S): N 116.986 116.986 118.199 -1.213 RESID 53 (S): HA 4.593 4.593 4.838 -0.245 RESID 53 (S): CA 58.025 58.025 57.973 0.052 RESID 53 (S): CB 65.888 65.888 65.433 0.455 RESID 53 (S): H 9.980 9.980 8.848 1.132 RESID 54 (S): N 112.794 112.794 121.229 -8.435 RESID 54 (S): HA 5.508 5.508 5.275 0.233 RESID 54 (S): CA 53.568 53.568 56.784 -3.216 RESID 54 (S): CB 66.245 66.245 65.670 0.575 RESID 54 (S): H 8.566 8.566 8.735 -0.169 RESID 55 (S): N 122.420 122.420 118.519 3.901 RESID 55 (S): HA 4.235 4.235 4.255 -0.020 RESID 55 (S): CA 60.526 60.526 60.883 -0.357 RESID 55 (S): CB 62.670 62.670 63.621 -0.951 RESID 55 (S): H 9.679 9.679 8.649 1.030 RESID 56 (N): N 118.092 118.092 119.389 -1.297 RESID 56 (N): HA 4.724 4.724 4.803 -0.079 RESID 56 (N): CA 53.583 53.583 52.660 0.923 RESID 56 (N): CB 37.883 37.883 38.886 -1.004 RESID 56 (N): H 7.992 7.992 8.413 -0.421 RESID 57 (Q): N 126.746 126.746 121.349 5.397 RESID 57 (Q): HA 4.517 4.517 4.130 0.387 RESID 57 (Q): CA 57.680 57.680 57.697 -0.017 RESID 57 (Q): CB 28.794 28.794 28.447 0.347 RESID 57 (Q): H 9.367 9.367 8.747 0.620 RESID 58 (S): N 113.148 113.148 112.868 0.280 RESID 58 (S): HA 4.302 4.302 4.325 -0.024 RESID 58 (S): CA 60.091 60.091 60.562 -0.471 RESID 58 (S): CB 63.026 63.026 63.175 -0.149 RESID 58 (S): H 8.203 8.203 8.139 0.064 RESID 59 (Q): N 116.425 116.425 117.464 -1.039 RESID 59 (Q): HA 4.542 4.542 4.464 0.078 RESID 59 (Q): CA 56.180 56.180 55.018 1.162 RESID 59 (Q): CB 29.623 29.623 29.168 0.455 RESID 59 (Q): H 7.278 7.278 7.660 -0.382 RESID 60 (A): N 119.214 119.214 124.772 -5.558 RESID 60 (A): HA 4.904 4.904 4.202 0.702 RESID 60 (A): CA 52.361 52.361 52.646 -0.285 RESID 60 (A): CB 22.074 22.074 17.724 4.350 RESID 60 (A): H 8.139 8.139 7.530 0.609 RESID 61 (K): N 120.692 120.692 124.126 -3.434 RESID 61 (K): HA 4.875 4.875 4.600 0.275 RESID 61 (K): CA 53.804 53.804 55.692 -1.888 RESID 61 (K): CB 36.105 36.105 36.218 -0.113 RESID 61 (K): H 8.392 8.392 8.163 0.229 RESID 62 (V): N 118.353 118.353 118.303 0.050 RESID 62 (V): HA 4.934 4.934 4.565 0.369 RESID 62 (V): CA 58.065 58.065 59.192 -1.127 RESID 62 (V): CB 34.564 34.564 33.970 0.594 RESID 62 (V): H 8.724 8.724 8.141 0.583 RESID 63 (S): N 119.944 119.944 118.184 1.760 RESID 63 (S): HA 4.346 4.346 4.454 -0.108 RESID 63 (S): CA 57.530 57.530 57.270 0.260 RESID 63 (S): CB 63.859 63.859 62.943 0.916 RESID 63 (S): H 7.860 7.860 8.697 -0.837 RESID 64 (N): N 124.532 124.532 118.878 5.654 RESID 64 (N): HA 5.246 5.246 4.653 0.593 RESID 64 (N): CA 53.380 53.380 53.151 0.230 RESID 64 (N): CB 41.513 41.513 38.585 2.928 RESID 64 (N): H 9.151 9.151 7.611 1.540 RESID 65 (A): N 126.870 126.870 127.144 -0.274 RESID 65 (A): HA 4.309 4.309 4.343 -0.034 RESID 65 (A): CA 52.330 52.330 52.517 -0.187 RESID 65 (A): CB 18.544 18.544 19.103 -0.559 RESID 65 (A): H 8.115 8.115 8.322 -0.207 RESID 66 (S): N 116.292 116.292 116.350 -0.058 RESID 66 (S): CA 62.570 62.570 59.289 3.281 RESID 66 (S): CB 63.073 63.073 63.367 -0.294 RESID 66 (S): H 8.743 8.743 8.264 0.479 RESID 67 (E): N 117.021 117.021 119.171 -2.150 RESID 67 (E): HA 4.216 4.216 4.302 -0.086 RESID 67 (E): CA 58.873 58.873 58.097 0.776 RESID 67 (E): CB 29.559 29.559 29.503 0.056 RESID 67 (E): H 9.186 9.186 8.525 0.661 RESID 68 (T): N 107.110 107.110 107.454 -0.344 RESID 68 (T): HA 4.796 4.796 4.448 0.348 RESID 68 (T): CA 59.162 59.162 61.734 -2.572 RESID 68 (T): CB 69.331 69.331 69.569 -0.238 RESID 68 (T): H 7.369 7.369 8.145 -0.776 RESID 69 (K): N 122.826 122.826 120.951 1.875 RESID 69 (K): HA 3.669 3.669 4.271 -0.602 RESID 69 (K): CA 58.248 58.248 57.047 1.201 RESID 69 (K): CB 33.057 33.057 33.249 -0.192 RESID 69 (K): H 6.924 6.924 7.655 -0.731 RESID 70 (G): N 111.617 111.617 105.697 5.920 RESID 70 (G): CA 44.445 44.445 45.169 -0.724 RESID 70 (G): H 7.947 7.947 8.423 -0.476 RESID 71 (L): N 120.786 120.786 117.258 3.528 RESID 71 (L): HA 4.052 4.052 4.610 -0.558 RESID 71 (L): CA 55.592 55.592 55.736 -0.144 RESID 71 (L): CB 43.108 43.108 42.134 0.974 RESID 71 (L): H 7.782 7.782 7.365 0.417 RESID 72 (V): N 107.012 107.012 114.412 -7.400 RESID 72 (V): HA 4.631 4.631 4.802 -0.171 RESID 72 (V): CA 61.518 61.518 60.105 1.413 RESID 72 (V): CB 32.751 32.751 33.312 -0.561 RESID 72 (V): H 8.972 8.972 8.396 0.576 RESID 73 (T): N 121.860 121.860 122.275 -0.415 RESID 73 (T): HA 4.764 4.764 4.856 -0.092 RESID 73 (T): CA 61.299 61.299 61.136 0.163 RESID 73 (T): CB 71.624 71.624 70.888 0.736 RESID 73 (T): H 8.939 8.939 8.098 0.841 RESID 74 (G): N 114.171 114.171 110.255 3.916 RESID 74 (G): CA 46.346 46.346 43.556 2.789 RESID 74 (G): H 9.194 9.194 7.757 1.437 RESID 75 (I): N 126.338 126.338 118.933 7.405 RESID 75 (I): HA 4.117 4.117 4.285 -0.168 RESID 75 (I): CA 61.735 61.735 62.445 -0.710 RESID 75 (I): CB 38.859 38.859 40.069 -1.210 RESID 75 (I): H 8.910 8.910 8.599 0.311 RESID 76 (A): N 122.268 122.268 120.659 1.609 RESID 76 (A): HA 4.391 4.391 4.497 -0.106 RESID 76 (A): CA 51.898 51.898 52.007 -0.109 RESID 76 (A): CB 21.985 21.985 20.271 1.714 RESID 76 (A): H 8.410 8.410 7.568 0.842 RESID 77 (S): N 110.536 110.536 114.748 -4.212 RESID 77 (S): HA 3.998 3.998 4.520 -0.522 RESID 77 (S): CA 58.637 58.637 57.900 0.737 RESID 77 (S): CB 64.148 64.148 64.307 -0.159 RESID 77 (S): H 8.086 8.086 7.989 0.097 RESID 78 (G): N 108.428 108.428 107.398 1.030 RESID 78 (G): CA 44.544 44.544 46.100 -1.556 RESID 78 (G): H 8.051 8.051 9.002 -0.951 RESID 79 (N): N 116.152 116.152 118.189 -2.037 RESID 79 (N): CA 51.395 51.395 50.096 1.299 RESID 79 (N): CB 39.858 39.858 38.254 1.604 RESID 79 (N): H 8.222 8.222 8.242 -0.020 RESID 80 (P): HA 4.433 4.433 4.541 -0.108 RESID 80 (P): CA 63.499 63.499 63.250 0.249 RESID 80 (P): CB 32.002 32.002 32.303 -0.301 RESID 81 (T): N 115.077 115.077 116.593 -1.516 RESID 81 (T): HA 4.838 4.838 4.621 0.217 RESID 81 (T): CA 61.792 61.792 60.916 0.876 RESID 81 (T): CB 70.635 70.635 70.562 0.073 RESID 81 (T): H 8.754 8.754 8.112 0.642 RESID 82 (I): N 126.538 126.538 127.205 -0.667 RESID 82 (I): CA 57.728 57.728 60.930 -3.202 RESID 82 (I): CB 36.731 36.731 38.921 -2.190 RESID 82 (I): H 8.986 8.986 8.608 0.378 RESID 83 (I): N 126.649 126.649 128.009 -1.360 RESID 83 (I): HA 4.642 4.642 4.633 0.009 RESID 83 (I): CA 60.636 60.636 58.484 2.152 RESID 83 (I): CB 40.952 40.952 40.091 0.861 RESID 83 (I): H 8.973 8.973 8.671 0.302 RESID 84 (A): N 126.429 126.429 128.863 -2.434 RESID 84 (A): HA 4.495 4.495 5.504 -1.009 RESID 84 (A): CA 49.741 49.741 50.058 -0.317 RESID 84 (A): CB 21.444 21.444 22.258 -0.814 RESID 84 (A): H 8.423 8.423 8.633 -0.210 RESID 85 (T): N 116.628 116.628 119.143 -2.515 RESID 85 (T): HA 4.819 4.819 4.611 0.208 RESID 85 (T): CA 61.556 61.556 61.362 0.194 RESID 85 (T): CB 71.694 71.694 70.844 0.850 RESID 85 (T): H 8.147 8.147 8.564 -0.417 RESID 86 (Y): N 127.831 127.831 127.941 -0.110 RESID 86 (Y): HA 4.601 4.601 4.639 -0.038 RESID 86 (Y): CA 57.703 57.703 57.586 0.117 RESID 86 (Y): CB 40.488 40.488 40.672 -0.184 RESID 86 (Y): H 9.123 9.123 8.271 0.852 RESID 87 (G): N 118.193 118.193 117.125 1.068 RESID 87 (G): CA 47.004 47.004 46.182 0.822 RESID 87 (G): H 8.760 8.760 8.421 0.339 RESID 88 (S): N 121.951 121.951 119.261 2.690 RESID 88 (S): HA 4.339 4.339 4.582 -0.243 RESID 88 (S): CA 58.673 58.673 58.692 -0.019 RESID 88 (S): CB 63.569 63.569 63.689 -0.120 RESID 88 (S): H 8.768 8.768 8.291 0.477 RESID 89 (V): N 124.193 124.193 121.737 2.456 RESID 89 (V): HA 4.235 4.235 4.283 -0.048 RESID 89 (V): CA 61.891 61.891 61.282 0.609 RESID 89 (V): CB 33.106 33.106 34.802 -1.696 RESID 89 (V): H 7.860 7.860 7.367 0.493 RESID 90 (S): N 118.986 118.986 119.181 -0.195 RESID 90 (S): HA 5.503 5.503 4.984 0.519 RESID 90 (S): CA 56.541 56.541 57.118 -0.577 RESID 90 (S): CB 66.805 66.805 66.291 0.514 RESID 90 (S): H 8.523 8.523 8.338 0.185 RESID 91 (G): N 111.324 111.324 108.059 3.265 RESID 91 (G): CA 44.248 44.248 43.699 0.549 RESID 91 (G): H 8.961 8.961 8.380 0.581 RESID 92 (N): N 114.845 114.845 115.348 -0.503 RESID 92 (N): CA 52.858 52.858 52.783 0.075 RESID 92 (N): CB 43.278 43.278 41.947 1.331 RESID 92 (N): H 8.730 8.730 8.276 0.454 RESID 93 (T): N 114.421 114.421 112.555 1.866 RESID 93 (T): HA 4.659 4.659 4.805 -0.146 RESID 93 (T): CA 61.877 61.877 60.577 1.300 RESID 93 (T): CB 70.809 70.809 71.601 -0.792 RESID 93 (T): H 8.917 8.917 8.606 0.311 RESID 94 (I): N 125.766 125.766 121.358 4.408 RESID 94 (I): HA 4.539 4.539 4.634 -0.095 RESID 94 (I): CA 61.434 61.434 59.840 1.594 RESID 94 (I): CB 39.229 39.229 39.359 -0.130 RESID 94 (I): H 8.012 8.012 8.579 -0.567 RESID 95 (L): N 129.200 129.200 126.962 2.238 RESID 95 (L): HA 4.679 4.679 5.217 -0.538 RESID 95 (L): CA 53.767 53.767 54.002 -0.235 RESID 95 (L): CB 45.660 45.660 46.426 -0.766 RESID 95 (L): H 8.780 8.780 7.945 0.835 RESID 96 (T): N 117.640 117.640 121.820 -4.180 RESID 96 (T): HA 4.729 4.729 4.461 0.268 RESID 96 (T): CA 62.806 62.806 62.904 -0.097 RESID 96 (T): CB 70.447 70.447 69.234 1.213 RESID 96 (T): H 7.889 7.889 8.259 -0.370 RESID 97 (V): N 127.422 127.422 127.818 -0.396 RESID 97 (V): CA 60.599 60.599 59.552 1.047 RESID 97 (V): CB 31.387 31.387 33.573 -2.186 RESID 97 (V): H 9.125 9.125 7.655 1.470 RESID 98 (N): N 126.554 126.554 125.242 1.312 RESID 98 (N): HA 4.820 4.820 4.853 -0.033 RESID 98 (N): CA 52.751 52.751 52.334 0.417 RESID 98 (N): CB 40.805 40.805 38.559 2.246 RESID 98 (N): H 8.990 8.990 8.651 0.339 RESID 99 (K): N 122.429 122.429 125.333 -2.904 RESID 99 (K): HA 4.411 4.411 4.190 0.221 RESID 99 (K): CA 56.554 56.554 57.082 -0.528 RESID 99 (K): CB 33.122 33.122 31.728 1.394 RESID 99 (K): H 8.543 8.543 7.912 0.631 RESID 100 (T): N 119.080 119.080 117.901 1.179 RESID 100 (T): HA 4.308 4.308 4.486 -0.178 RESID 100 (T): CA 62.162 62.162 61.254 0.908 RESID 100 (T): CB 69.881 69.881 69.334 0.547 RESID 100 (T): H 8.407 8.407 7.938 0.469 RESID 101 (D): N 123.942 123.942 123.590 0.352 RESID 101 (D): HA 4.655 4.655 4.669 -0.014 RESID 101 (D): CA 54.559 54.559 54.267 0.291 RESID 101 (D): CB 41.111 41.111 41.136 -0.025 RESID 101 (D): H 8.561 8.561 7.941 0.620 N HA C CA CB H RESID 3 (I): -0.092 -0.149 ----- 0.374 -0.729 -0.280 RESID 4 (D): -3.514 0.141 ----- -0.240 0.234 -0.051 RESID 5 (I): 2.029 0.431 ----- -0.438 0.520 0.458 RESID 6 (T): 3.493 -0.494 ----- 1.418 -0.423 0.376 RESID 7 (V): 4.223 -0.546 ----- 2.227 -0.742 0.002 RESID 8 (S): 2.736 -0.159 ----- -0.777 0.451 -0.012 RESID 9 (A): -0.614 -0.477 ----- -0.286 -1.425 0.086 RESID 10 (A): -0.734 -0.350 ----- 0.363 -1.029 0.323 RESID 11 (T): 0.260 0.522 ----- -2.335 2.984 0.472 RESID 12 (L): 5.304 -0.616 ----- 1.188 0.481 1.026 RESID 13 (S): 3.131 0.068 ----- 1.269 0.224 0.980 RESID 14 (S): -4.379 -0.161 ----- 0.097 -0.726 0.435 RESID 15 (I): -0.514 0.279 ----- 1.191 1.773 0.241 RESID 16 (S): 0.458 0.009 ----- -0.752 1.474 0.008 RESID 17 (I): 0.685 0.895 ----- -0.832 -1.024 0.259 RESID 18 (S): 0.959 ----- ----- 0.053 0.697 0.199 RESID 19 (P): ----- -0.095 ----- -0.939 2.422 ----- RESID 20 (I): -3.533 ----- ----- 1.490 -1.971 0.106 RESID 21 (N): ----- -0.347 ----- 0.845 -1.411 ----- RESID 22 (T): -3.826 -0.027 ----- 0.606 -1.426 0.773 RESID 23 (N): -0.745 0.870 ----- -0.438 1.722 -0.235 RESID 24 (I): 0.879 0.108 ----- -0.105 0.649 0.198 RESID 25 (N): 1.383 0.600 ----- -1.210 -1.978 -0.148 RESID 26 (T): -4.410 ----- ----- ----- ----- -0.664 RESID 27 (T): ----- 0.180 ----- 1.823 0.791 ----- RESID 28 (V): 1.378 ----- ----- 1.409 ----- 0.034 RESID 29 (S): ----- ----- ----- 1.024 0.285 ----- RESID 30 (K): -0.243 -0.069 ----- 0.111 3.019 0.961 RESID 31 (Q): 3.709 -0.911 ----- 1.281 -0.052 0.206 RESID 32 (F): 4.589 0.175 ----- 0.932 0.156 -0.604 RESID 33 (F): -5.189 1.039 ----- -0.922 -0.198 1.195 RESID 34 (A): -2.814 0.408 ----- -1.288 0.030 0.563 RESID 35 (V): 0.685 0.268 ----- 0.602 -1.305 0.258 RESID 36 (G): 5.700 ----- ----- 1.217 ----- 0.764 RESID 37 (T): -3.121 -0.193 ----- 1.154 -0.557 0.591 RESID 38 (Y): 0.464 0.572 ----- -1.040 1.796 1.003 RESID 39 (S): -0.171 -0.153 ----- 0.573 -0.569 1.089 RESID 40 (D): -0.180 0.067 ----- -1.994 -0.386 -0.596 RESID 41 (G): -1.058 ----- ----- 0.124 ----- 0.442 RESID 42 (T): 0.405 ----- ----- 2.378 -0.585 0.103 RESID 43 (K): -3.270 ----- ----- -0.834 1.692 -0.147 RESID 44 (A): -6.696 -0.053 ----- -0.058 1.381 0.061 RESID 45 (D): 0.103 0.189 ----- 0.548 1.115 0.337 RESID 46 (L): 3.514 -0.289 ----- -0.410 -0.383 1.338 RESID 47 (T): 4.211 -0.004 ----- ----- -0.259 0.133 RESID 48 (S): -7.897 -0.022 ----- -0.213 0.618 0.584 RESID 49 (S): 3.555 0.358 ----- 0.888 1.858 -0.211 RESID 50 (V): -6.392 0.331 ----- 0.215 -0.155 0.331 RESID 51 (T): -2.905 0.275 ----- 1.539 -0.008 0.676 RESID 52 (W): 8.072 -0.138 ----- 0.861 -0.268 0.928 RESID 53 (S): -1.213 -0.245 ----- 0.052 0.455 1.132 RESID 54 (S): -8.435 0.233 ----- -3.216 0.575 -0.169 RESID 55 (S): 3.901 -0.020 ----- -0.357 -0.951 1.030 RESID 56 (N): -1.297 -0.079 ----- 0.923 -1.004 -0.421 RESID 57 (Q): 5.397 0.387 ----- -0.017 0.347 0.620 RESID 58 (S): 0.280 -0.024 ----- -0.471 -0.149 0.064 RESID 59 (Q): -1.039 0.078 ----- 1.162 0.455 -0.382 RESID 60 (A): -5.558 0.702 ----- -0.285 4.350 0.609 RESID 61 (K): -3.434 0.275 ----- -1.888 -0.113 0.229 RESID 62 (V): 0.050 0.369 ----- -1.127 0.594 0.583 RESID 63 (S): 1.760 -0.108 ----- 0.260 0.916 -0.837 RESID 64 (N): 5.654 0.593 ----- 0.230 2.928 1.540 RESID 65 (A): -0.274 -0.034 ----- -0.187 -0.559 -0.207 RESID 66 (S): -0.058 ----- ----- 3.281 -0.294 0.479 RESID 67 (E): -2.150 -0.086 ----- 0.776 0.056 0.661 RESID 68 (T): -0.344 0.348 ----- -2.572 -0.238 -0.776 RESID 69 (K): 1.875 -0.602 ----- 1.201 -0.192 -0.731 RESID 70 (G): 5.920 ----- ----- -0.724 ----- -0.476 RESID 71 (L): 3.528 -0.558 ----- -0.144 0.974 0.417 RESID 72 (V): -7.400 -0.171 ----- 1.413 -0.561 0.576 RESID 73 (T): -0.415 -0.092 ----- 0.163 0.736 0.841 RESID 74 (G): 3.916 ----- ----- 2.789 ----- 1.437 RESID 75 (I): 7.405 -0.168 ----- -0.710 -1.210 0.311 RESID 76 (A): 1.609 -0.106 ----- -0.109 1.714 0.842 RESID 77 (S): -4.212 -0.522 ----- 0.737 -0.159 0.097 RESID 78 (G): 1.030 ----- ----- -1.556 ----- -0.951 RESID 79 (N): -2.037 ----- ----- 1.299 1.604 -0.020 RESID 80 (P): ----- -0.108 ----- 0.249 -0.301 ----- RESID 81 (T): -1.516 0.217 ----- 0.876 0.073 0.642 RESID 82 (I): -0.667 ----- ----- -3.202 -2.190 0.378 RESID 83 (I): -1.360 0.009 ----- 2.152 0.861 0.302 RESID 84 (A): -2.434 -1.009 ----- -0.317 -0.814 -0.210 RESID 85 (T): -2.515 0.208 ----- 0.194 0.850 -0.417 RESID 86 (Y): -0.110 -0.038 ----- 0.117 -0.184 0.852 RESID 87 (G): 1.068 ----- ----- 0.822 ----- 0.339 RESID 88 (S): 2.690 -0.243 ----- -0.019 -0.120 0.477 RESID 89 (V): 2.456 -0.048 ----- 0.609 -1.696 0.493 RESID 90 (S): -0.195 0.519 ----- -0.577 0.514 0.185 RESID 91 (G): 3.265 ----- ----- 0.549 ----- 0.581 RESID 92 (N): -0.503 ----- ----- 0.075 1.331 0.454 RESID 93 (T): 1.866 -0.146 ----- 1.300 -0.792 0.311 RESID 94 (I): 4.408 -0.095 ----- 1.594 -0.130 -0.567 RESID 95 (L): 2.238 -0.538 ----- -0.235 -0.766 0.835 RESID 96 (T): -4.180 0.268 ----- -0.097 1.213 -0.370 RESID 97 (V): -0.396 ----- ----- 1.047 -2.186 1.470 RESID 98 (N): 1.312 -0.033 ----- 0.417 2.246 0.339 RESID 99 (K): -2.904 0.221 ----- -0.528 1.394 0.631 RESID 100 (T): 1.179 -0.178 ----- 0.908 0.547 0.469 RESID 101 (D): 0.352 -0.014 ----- 0.291 -0.025 0.620 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 95 Average Difference: -0.099 +/- 3.356 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 94 Average Difference: 0.018 +/- 0.436 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: 1.166 ppm Count: 98 Average Difference: -0.202 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 91 Average Difference: -0.207 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 95 Average Difference: -0.308 +/- 0.539 ppm