For BMRB entry 19293: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.380 0.185 RESID 2 (T): C 174.673 174.673 174.210 0.463 RESID 2 (T): CA 61.576 61.576 63.300 -1.724 RESID 2 (T): CB 66.138 66.138 68.929 -2.791 RESID 3 (K): N 120.222 120.222 127.699 -7.477 RESID 3 (K): CA 58.521 58.521 55.870 2.651 RESID 3 (K): CB 31.690 31.690 33.275 -1.585 RESID 3 (K): H 9.200 9.200 8.826 0.374 RESID 6 (E): HA 4.104 4.104 3.931 0.173 RESID 6 (E): C 180.470 180.470 177.483 2.987 RESID 6 (E): CA 59.835 59.835 59.425 0.410 RESID 6 (E): CB 29.651 29.651 29.840 -0.189 RESID 7 (H): N 119.058 119.058 114.277 4.781 RESID 7 (H): HA 4.790 4.790 4.559 0.231 RESID 7 (H): C 177.658 177.658 177.548 0.110 RESID 7 (H): CA 59.706 59.706 57.901 1.805 RESID 7 (H): CB 29.933 29.933 29.348 0.585 RESID 7 (H): H 7.849 7.849 8.111 -0.262 RESID 8 (L): N 117.004 117.004 121.761 -4.757 RESID 8 (L): HA 4.082 4.082 4.138 -0.056 RESID 8 (L): C 178.343 178.343 178.779 -0.436 RESID 8 (L): CA 58.328 58.328 57.462 0.866 RESID 8 (L): CB 40.708 40.708 41.955 -1.247 RESID 8 (L): H 8.193 8.193 7.366 0.827 RESID 9 (E): N 117.814 117.814 118.514 -0.700 RESID 9 (E): HA 3.830 3.830 4.105 -0.275 RESID 9 (E): C 178.601 178.601 179.367 -0.766 RESID 9 (E): CA 59.424 59.424 59.326 0.098 RESID 9 (E): CB 29.311 29.311 29.201 0.110 RESID 9 (E): H 8.360 8.360 7.951 0.409 RESID 10 (G): N 106.127 106.127 108.989 -2.862 RESID 10 (G): C 175.996 175.996 176.031 -0.035 RESID 10 (G): CA 46.933 46.933 46.994 -0.061 RESID 10 (G): H 7.946 7.946 7.585 0.361 RESID 11 (I): N 120.980 120.980 122.843 -1.863 RESID 11 (I): HA 3.649 3.649 3.819 -0.170 RESID 11 (I): C 177.411 177.411 177.966 -0.555 RESID 11 (I): CA 66.602 66.602 65.101 1.501 RESID 11 (I): CB 37.470 37.470 37.998 -0.528 RESID 11 (I): H 7.627 7.627 7.567 0.060 RESID 12 (V): N 119.322 119.322 120.344 -1.022 RESID 12 (V): HA 3.536 3.536 3.912 -0.376 RESID 12 (V): C 178.052 178.052 178.220 -0.168 RESID 12 (V): CA 67.433 67.433 67.104 0.329 RESID 12 (V): CB 31.442 31.442 31.232 0.210 RESID 12 (V): H 7.785 7.785 8.238 -0.453 RESID 13 (N): N 117.258 117.258 117.630 -0.372 RESID 13 (N): HA 4.636 4.636 4.699 -0.063 RESID 13 (N): C 178.709 178.709 178.024 0.685 RESID 13 (N): CA 56.426 56.426 55.899 0.527 RESID 13 (N): CB 38.158 38.158 38.289 -0.131 RESID 13 (N): H 8.801 8.801 8.404 0.397 RESID 14 (I): N 121.397 121.397 121.767 -0.370 RESID 14 (I): C 177.379 177.379 177.631 -0.252 RESID 14 (I): CA 65.162 65.162 65.602 -0.440 RESID 14 (I): CB 37.368 37.368 38.026 -0.658 RESID 14 (I): H 8.354 8.354 8.063 0.291 RESID 15 (F): N 119.519 119.519 120.377 -0.858 RESID 15 (F): CA 63.141 63.141 60.010 3.131 RESID 15 (F): CB 40.761 40.761 38.344 2.417 RESID 15 (F): H 8.217 8.217 8.480 -0.263 RESID 16 (H): HA 4.381 4.381 4.165 0.215 RESID 16 (H): C 176.628 176.628 176.470 0.158 RESID 16 (H): CA 57.904 57.904 59.638 -1.734 RESID 16 (H): CB 29.175 29.175 30.456 -1.281 RESID 17 (Q): N 118.990 118.990 117.789 1.201 RESID 17 (Q): C 177.654 177.654 177.430 0.224 RESID 17 (Q): CA 58.554 58.554 57.243 1.311 RESID 17 (Q): CB 28.563 28.563 28.408 0.155 RESID 17 (Q): H 8.271 8.271 7.422 0.849 RESID 18 (Y): N 113.437 113.437 116.568 -3.131 RESID 18 (Y): CA 60.686 60.686 59.660 1.026 RESID 18 (Y): H 7.295 7.295 7.923 -0.628 RESID 29 (S): HA 4.784 4.784 4.837 -0.053 RESID 29 (S): C 174.623 174.623 176.061 -1.438 RESID 29 (S): CA 57.281 57.281 58.106 -0.825 RESID 29 (S): CB 65.512 65.512 64.193 1.319 RESID 30 (K): N 121.648 121.648 122.933 -1.285 RESID 30 (K): HA 3.474 3.474 3.765 -0.291 RESID 30 (K): C 178.587 178.587 178.599 -0.012 RESID 30 (K): CA 61.548 61.548 58.857 2.691 RESID 30 (K): CB 29.092 29.092 31.356 -2.264 RESID 30 (K): H 9.160 9.160 8.683 0.477 RESID 31 (G): N 104.707 104.707 107.062 -2.355 RESID 31 (G): C 177.299 177.299 176.313 0.986 RESID 31 (G): CA 47.077 47.077 47.241 -0.164 RESID 31 (G): H 8.384 8.384 8.450 -0.066 RESID 32 (E): N 121.690 121.690 121.942 -0.252 RESID 32 (E): HA 4.134 4.134 4.129 0.005 RESID 32 (E): C 178.989 178.989 178.958 0.031 RESID 32 (E): CA 59.293 59.293 58.204 1.089 RESID 32 (E): CB 31.281 31.281 29.168 2.113 RESID 32 (E): H 7.600 7.600 7.673 -0.073 RESID 33 (L): N 118.564 118.564 122.140 -3.576 RESID 33 (L): HA 4.100 4.100 4.267 -0.167 RESID 33 (L): C 178.219 178.219 178.619 -0.400 RESID 33 (L): CA 57.834 57.834 58.058 -0.224 RESID 33 (L): CB 42.489 42.489 42.077 0.412 RESID 33 (L): H 8.849 8.849 7.751 1.098 RESID 34 (K): N 118.827 118.827 119.398 -0.571 RESID 34 (K): HA 3.793 3.793 3.868 -0.075 RESID 34 (K): C 179.113 179.113 178.578 0.535 RESID 34 (K): CA 60.922 60.922 59.371 1.551 RESID 34 (K): CB 32.022 32.022 31.748 0.274 RESID 34 (K): H 8.692 8.692 8.490 0.202 RESID 35 (Q): N 118.707 118.707 118.995 -0.288 RESID 35 (Q): HA 4.222 4.222 4.049 0.173 RESID 35 (Q): C 176.213 176.213 178.211 -1.998 RESID 35 (Q): CA 59.489 59.489 58.969 0.520 RESID 35 (Q): CB 28.259 28.259 28.664 -0.405 RESID 35 (Q): H 7.641 7.641 7.585 0.056 RESID 36 (L): N 120.554 120.554 120.699 -0.145 RESID 36 (L): HA 2.783 2.783 3.618 -0.835 RESID 36 (L): C 179.360 179.360 178.888 0.472 RESID 36 (L): CA 59.798 59.798 57.809 1.989 RESID 36 (L): CB 41.857 41.857 42.023 -0.166 RESID 36 (L): H 7.820 7.820 7.948 -0.128 RESID 37 (L): N 117.542 117.542 118.215 -0.673 RESID 37 (L): HA 3.689 3.689 3.931 -0.242 RESID 37 (L): C 178.394 178.394 179.568 -1.174 RESID 37 (L): CA 58.947 58.947 58.243 0.703 RESID 37 (L): CB 42.436 42.436 41.639 0.797 RESID 37 (L): H 9.069 9.069 8.671 0.398 RESID 38 (T): N 107.117 107.117 112.322 -5.205 RESID 38 (T): HA 4.177 4.177 4.156 0.021 RESID 38 (T): C 176.080 176.080 176.122 -0.042 RESID 38 (T): CA 65.578 65.578 65.408 0.170 RESID 38 (T): CB 69.186 69.186 68.782 0.404 RESID 38 (T): H 7.831 7.831 8.098 -0.267 RESID 39 (K): N 116.737 116.737 118.812 -2.075 RESID 39 (K): HA 4.427 4.427 4.379 0.048 RESID 39 (K): C 179.005 179.005 177.959 1.046 RESID 39 (K): CA 57.525 57.525 57.593 -0.068 RESID 39 (K): CB 33.416 33.416 33.565 -0.149 RESID 39 (K): H 8.061 8.061 7.647 0.414 RESID 40 (E): N 111.150 111.150 118.273 -7.123 RESID 40 (E): HA 5.037 5.037 4.367 0.670 RESID 40 (E): C 179.085 179.085 177.527 1.558 RESID 40 (E): CA 56.655 56.655 57.767 -1.112 RESID 40 (E): CB 30.830 30.830 30.894 -0.064 RESID 40 (E): H 8.423 8.423 8.313 0.110 RESID 41 (L): N 118.592 118.592 120.128 -1.536 RESID 41 (L): HA 4.375 4.375 4.515 -0.140 RESID 41 (L): C 177.414 177.414 178.292 -0.878 RESID 41 (L): CA 53.872 53.872 54.084 -0.212 RESID 41 (L): CB 42.637 42.637 41.288 1.349 RESID 41 (L): H 7.588 7.588 7.789 -0.201 RESID 42 (A): N 119.305 119.305 123.378 -4.073 RESID 42 (A): HA 4.038 4.038 3.968 0.070 RESID 42 (A): C 177.989 177.989 177.816 0.173 RESID 42 (A): CA 55.064 55.064 54.568 0.496 RESID 42 (A): CB 19.532 19.532 18.581 0.951 RESID 42 (A): H 6.796 6.796 8.325 -1.529 RESID 43 (N): N 113.067 113.067 112.048 1.019 RESID 43 (N): HA 4.888 4.888 4.898 -0.010 RESID 43 (N): C 175.178 175.178 175.922 -0.744 RESID 43 (N): CA 53.222 53.222 53.447 -0.225 RESID 43 (N): CB 39.279 39.279 39.815 -0.536 RESID 43 (N): H 9.156 9.156 8.339 0.817 RESID 44 (T): N 115.195 115.195 117.522 -2.327 RESID 44 (T): HA 4.147 4.147 4.751 -0.604 RESID 44 (T): C 173.309 173.309 174.456 -1.147 RESID 44 (T): CA 65.449 65.449 65.269 0.180 RESID 44 (T): CB 70.265 70.265 70.499 -0.234 RESID 44 (T): H 7.744 7.744 7.857 -0.113 RESID 45 (I): N 120.137 120.137 122.400 -2.263 RESID 45 (I): HA 4.218 4.218 4.104 0.114 RESID 45 (I): C 175.119 175.119 175.206 -0.087 RESID 45 (I): CA 59.388 59.388 61.315 -1.927 RESID 45 (I): CB 37.743 37.743 39.081 -1.338 RESID 45 (I): H 7.406 7.406 7.420 -0.014 RESID 46 (K): N 125.269 125.269 127.577 -2.308 RESID 46 (K): HA 4.106 4.106 4.105 0.001 RESID 46 (K): C 176.721 176.721 176.046 0.675 RESID 46 (K): CA 57.389 57.389 57.619 -0.230 RESID 46 (K): CB 32.862 32.862 32.252 0.610 RESID 46 (K): H 8.269 8.269 8.488 -0.219 RESID 47 (N): N 114.847 114.847 117.288 -2.441 RESID 47 (N): HA 4.559 4.559 4.376 0.183 RESID 47 (N): C 175.329 175.329 175.784 -0.455 RESID 47 (N): CA 54.228 54.228 54.243 -0.015 RESID 47 (N): CB 37.152 37.152 37.296 -0.144 RESID 47 (N): H 8.657 8.657 8.796 -0.139 RESID 48 (I): N 112.663 112.663 117.398 -4.735 RESID 48 (I): HA 3.890 3.890 3.803 0.087 RESID 48 (I): C 174.089 174.089 176.023 -1.934 RESID 48 (I): CA 61.354 61.354 61.734 -0.380 RESID 48 (I): CB 38.299 38.299 37.876 0.423 RESID 48 (I): H 7.080 7.080 7.476 -0.396 RESID 49 (K): N 114.781 114.781 116.796 -2.015 RESID 49 (K): HA 4.176 4.176 4.190 -0.014 RESID 49 (K): C 176.784 176.784 175.822 0.962 RESID 49 (K): CA 56.874 56.874 56.064 0.810 RESID 49 (K): CB 32.225 32.225 32.156 0.069 RESID 49 (K): H 7.637 7.637 8.060 -0.423 RESID 50 (D): N 120.943 120.943 122.409 -1.466 RESID 50 (D): HA 4.587 4.587 4.647 -0.060 RESID 50 (D): C 176.654 176.654 176.449 0.205 RESID 50 (D): CA 54.057 54.057 55.368 -1.311 RESID 50 (D): CB 41.804 41.804 41.779 0.025 RESID 50 (D): H 7.822 7.822 8.144 -0.322 RESID 51 (K): N 125.872 125.872 127.898 -2.026 RESID 51 (K): HA 3.906 3.906 3.942 -0.035 RESID 51 (K): C 177.317 177.317 177.678 -0.361 RESID 51 (K): CA 59.535 59.535 59.212 0.323 RESID 51 (K): CB 32.695 32.695 32.148 0.547 RESID 51 (K): H 8.537 8.537 8.911 -0.374 RESID 52 (A): N 119.034 119.034 120.353 -1.319 RESID 52 (A): HA 4.217 4.217 4.114 0.103 RESID 52 (A): C 180.462 180.462 179.315 1.147 RESID 52 (A): CA 54.727 54.727 54.828 -0.101 RESID 52 (A): CB 18.621 18.621 18.069 0.552 RESID 52 (A): H 8.494 8.494 8.266 0.228 RESID 53 (V): N 119.033 119.033 119.778 -0.745 RESID 53 (V): HA 3.765 3.765 3.672 0.093 RESID 53 (V): C 178.089 178.089 178.110 -0.021 RESID 53 (V): CA 65.786 65.786 66.081 -0.295 RESID 53 (V): CB 31.838 31.838 31.933 -0.095 RESID 53 (V): H 7.426 7.426 7.162 0.264 RESID 54 (I): N 118.447 118.447 120.123 -1.676 RESID 54 (I): HA 3.560 3.560 3.646 -0.086 RESID 54 (I): C 177.675 177.675 177.575 0.100 RESID 54 (I): CA 64.200 64.200 65.547 -1.347 RESID 54 (I): CB 36.602 36.602 37.415 -0.813 RESID 54 (I): H 7.529 7.529 8.647 -1.118 RESID 55 (D): N 118.421 118.421 120.881 -2.460 RESID 55 (D): HA 4.319 4.319 4.340 -0.021 RESID 55 (D): C 178.704 178.704 178.286 0.418 RESID 55 (D): CA 58.095 58.095 58.203 -0.108 RESID 55 (D): CB 40.211 40.211 40.928 -0.717 RESID 55 (D): H 8.117 8.117 8.317 -0.200 RESID 56 (E): N 119.992 119.992 119.188 0.804 RESID 56 (E): HA 4.079 4.079 4.032 0.047 RESID 56 (E): C 179.945 179.945 179.557 0.388 RESID 56 (E): CA 59.549 59.549 59.309 0.240 RESID 56 (E): CB 29.686 29.686 29.435 0.251 RESID 56 (E): H 7.818 7.818 7.871 -0.053 RESID 57 (I): N 120.599 120.599 119.658 0.941 RESID 57 (I): HA 3.754 3.754 3.737 0.017 RESID 57 (I): C 178.258 178.258 177.939 0.319 RESID 57 (I): CA 65.137 65.137 64.691 0.446 RESID 57 (I): CB 37.785 37.785 38.083 -0.298 RESID 57 (I): H 8.473 8.473 7.757 0.716 RESID 58 (F): N 119.247 119.247 120.809 -1.562 RESID 58 (F): HA 3.672 3.672 3.986 -0.314 RESID 58 (F): C 176.228 176.228 177.435 -1.207 RESID 58 (F): CA 63.297 63.297 62.201 1.096 RESID 58 (F): CB 39.522 39.522 39.233 0.289 RESID 58 (F): H 8.743 8.743 8.714 0.029 RESID 59 (Q): N 114.777 114.777 117.443 -2.666 RESID 59 (Q): HA 3.978 3.978 4.049 -0.071 RESID 59 (Q): C 178.635 178.635 178.323 0.312 RESID 59 (Q): CA 58.663 58.663 57.880 0.783 RESID 59 (Q): CB 28.556 28.556 28.011 0.545 RESID 59 (Q): H 8.242 8.242 8.812 -0.570 RESID 60 (G): N 104.007 104.007 104.390 -0.383 RESID 60 (G): C 175.522 175.522 175.207 0.315 RESID 60 (G): CA 46.312 46.312 45.949 0.363 RESID 60 (G): H 7.868 7.868 7.453 0.415 RESID 61 (L): N 117.402 117.402 118.332 -0.930 RESID 61 (L): HA 4.281 4.281 4.286 -0.005 RESID 61 (L): C 179.073 179.073 177.654 1.419 RESID 61 (L): CA 55.473 55.473 55.488 -0.015 RESID 61 (L): CB 44.132 44.132 42.507 1.625 RESID 61 (L): H 7.740 7.740 7.173 0.567 RESID 62 (D): N 116.375 116.375 119.996 -3.621 RESID 62 (D): HA 4.548 4.548 4.491 0.057 RESID 62 (D): C 176.881 176.881 176.468 0.413 RESID 62 (D): CA 53.110 53.110 52.215 0.895 RESID 62 (D): CB 38.335 38.335 39.318 -0.983 RESID 62 (D): H 7.547 7.547 8.290 -0.743 RESID 63 (A): N 129.968 129.968 128.179 1.789 RESID 63 (A): HA 4.136 4.136 4.207 -0.071 RESID 63 (A): C 178.577 178.577 178.153 0.424 RESID 63 (A): CA 54.557 54.557 53.869 0.688 RESID 63 (A): CB 19.137 19.137 18.895 0.242 RESID 63 (A): H 8.109 8.109 8.103 0.006 RESID 64 (N): N 111.009 111.009 116.455 -5.446 RESID 64 (N): HA 4.753 4.753 4.589 0.164 RESID 64 (N): C 174.635 174.635 175.166 -0.531 RESID 64 (N): CA 51.656 51.656 53.578 -1.922 RESID 64 (N): CB 36.949 36.949 38.618 -1.669 RESID 64 (N): H 7.812 7.812 8.208 -0.396 RESID 65 (Q): N 113.778 113.778 115.211 -1.433 RESID 65 (Q): HA 4.004 4.004 4.165 -0.161 RESID 65 (Q): C 175.030 175.030 175.051 -0.021 RESID 65 (Q): CA 57.411 57.411 56.872 0.539 RESID 65 (Q): CB 26.515 26.515 25.745 0.770 RESID 65 (Q): H 7.713 7.713 7.848 -0.135 RESID 66 (D): N 117.958 117.958 119.675 -1.717 RESID 66 (D): HA 4.830 4.830 4.788 0.042 RESID 66 (D): C 177.234 177.234 175.226 2.008 RESID 66 (D): CA 52.870 52.870 53.621 -0.751 RESID 66 (D): CB 40.725 40.725 41.949 -1.224 RESID 66 (D): H 8.491 8.491 8.227 0.264 RESID 67 (E): N 115.206 115.206 117.583 -2.377 RESID 67 (E): HA 3.820 3.820 4.489 -0.669 RESID 67 (E): C 174.986 174.986 174.009 0.977 RESID 67 (E): CA 58.201 58.201 57.688 0.513 RESID 67 (E): CB 27.039 27.039 28.066 -1.027 RESID 67 (E): H 10.173 10.173 8.901 1.272 RESID 68 (Q): N 114.196 114.196 116.831 -2.635 RESID 68 (Q): HA 5.125 5.125 4.913 0.212 RESID 68 (Q): C 174.434 174.434 174.636 -0.202 RESID 68 (Q): CA 53.899 53.899 54.846 -0.947 RESID 68 (Q): CB 32.178 32.178 32.317 -0.139 RESID 68 (Q): H 7.995 7.995 7.704 0.291 RESID 69 (V): N 125.989 125.989 126.243 -0.254 RESID 69 (V): C 176.103 176.103 174.825 1.278 RESID 69 (V): CA 61.147 61.147 61.582 -0.435 RESID 69 (V): CB 33.276 33.276 32.659 0.617 RESID 69 (V): H 10.127 10.127 8.576 1.551 RESID 70 (D): N 128.294 128.294 126.817 1.477 RESID 70 (D): HA 4.892 4.892 4.850 0.042 RESID 70 (D): C 175.093 175.093 177.279 -2.186 RESID 70 (D): CA 52.619 52.619 53.273 -0.654 RESID 70 (D): CB 39.240 39.240 43.158 -3.918 RESID 70 (D): H 8.923 8.923 8.242 0.681 RESID 71 (F): N 117.642 117.642 118.687 -1.045 RESID 71 (F): HA 3.190 3.190 4.218 -1.028 RESID 71 (F): C 176.226 176.226 177.641 -1.415 RESID 71 (F): CA 63.056 63.056 62.367 0.689 RESID 71 (F): CB 38.714 38.714 39.269 -0.555 RESID 71 (F): H 9.164 9.164 9.247 -0.083 RESID 72 (Q): N 114.740 114.740 119.153 -4.413 RESID 72 (Q): HA 3.699 3.699 4.135 -0.436 RESID 72 (Q): C 179.845 179.845 177.764 2.081 RESID 72 (Q): CA 59.465 59.465 59.528 -0.063 RESID 72 (Q): CB 27.756 27.756 28.614 -0.858 RESID 72 (Q): H 7.792 7.792 8.921 -1.129 RESID 73 (E): N 120.553 120.553 119.722 0.831 RESID 73 (E): HA 4.045 4.045 4.105 -0.060 RESID 73 (E): C 179.372 179.372 178.972 0.400 RESID 73 (E): CA 58.743 58.743 58.726 0.017 RESID 73 (E): CB 29.922 29.922 28.949 0.973 RESID 73 (E): H 8.583 8.583 8.604 -0.021 RESID 74 (F): N 120.120 120.120 121.377 -1.257 RESID 74 (F): HA 3.900 3.900 4.101 -0.201 RESID 74 (F): C 176.640 176.640 176.864 -0.224 RESID 74 (F): CA 60.448 60.448 60.593 -0.145 RESID 74 (F): CB 39.429 39.429 38.376 1.053 RESID 74 (F): H 8.711 8.711 8.748 -0.037 RESID 75 (I): N 120.081 120.081 120.251 -0.170 RESID 75 (I): HA 2.919 2.919 3.491 -0.572 RESID 75 (I): C 177.055 177.055 177.186 -0.131 RESID 75 (I): CA 65.937 65.937 65.204 0.732 RESID 75 (I): CB 36.768 36.768 37.763 -0.995 RESID 75 (I): H 7.569 7.569 7.689 -0.120 RESID 76 (S): N 112.918 112.918 115.300 -2.382 RESID 76 (S): HA 4.102 4.102 4.122 -0.020 RESID 76 (S): C 176.466 176.466 176.312 0.154 RESID 76 (S): CA 62.401 62.401 61.383 1.018 RESID 76 (S): CB 62.636 62.636 62.492 0.144 RESID 76 (S): H 7.311 7.311 7.739 -0.428 RESID 77 (L): N 121.419 121.419 123.732 -2.313 RESID 77 (L): HA 4.062 4.062 4.001 0.061 RESID 77 (L): C 177.621 177.621 177.823 -0.202 RESID 77 (L): CA 56.628 56.628 57.615 -0.987 RESID 77 (L): CB 40.382 40.382 41.032 -0.651 RESID 77 (L): H 7.248 7.248 7.226 0.022 RESID 78 (V): N 118.776 118.776 118.272 0.504 RESID 78 (V): HA 3.034 3.034 3.468 -0.434 RESID 78 (V): C 176.890 176.890 177.636 -0.746 RESID 78 (V): CA 67.097 67.097 66.153 0.944 RESID 78 (V): CB 30.270 30.270 30.304 -0.034 RESID 78 (V): H 7.145 7.145 7.737 -0.592 RESID 79 (A): N 119.829 119.829 123.632 -3.803 RESID 79 (A): HA 3.863 3.863 3.997 -0.134 RESID 79 (A): C 179.511 179.511 179.774 -0.263 RESID 79 (A): CA 56.218 56.218 55.283 0.935 RESID 79 (A): CB 18.463 18.463 17.982 0.481 RESID 79 (A): H 8.040 8.040 7.475 0.565 RESID 80 (I): N 117.254 117.254 119.206 -1.952 RESID 80 (I): HA 3.635 3.635 3.706 -0.071 RESID 80 (I): C 178.887 178.887 177.941 0.946 RESID 80 (I): CA 65.287 65.287 63.747 1.540 RESID 80 (I): CB 38.870 38.870 37.366 1.504 RESID 80 (I): H 7.434 7.434 7.816 -0.382 RESID 81 (A): N 122.473 122.473 122.326 0.147 RESID 81 (A): HA 3.957 3.957 4.026 -0.069 RESID 81 (A): C 178.999 178.999 179.713 -0.714 RESID 81 (A): CA 54.892 54.892 55.108 -0.216 RESID 81 (A): CB 19.157 19.157 18.490 0.667 RESID 81 (A): H 8.528 8.528 8.109 0.419 RESID 82 (L): N 118.533 118.533 118.651 -0.118 RESID 82 (L): HA 4.089 4.089 3.933 0.156 RESID 82 (L): C 178.607 178.607 179.080 -0.473 RESID 82 (L): CA 57.813 57.813 57.651 0.161 RESID 82 (L): CB 42.664 42.664 41.456 1.208 RESID 82 (L): H 8.959 8.959 8.603 0.356 RESID 83 (K): N 117.856 117.856 119.980 -2.124 RESID 83 (K): HA 4.062 4.062 4.088 -0.026 RESID 83 (K): C 178.808 178.808 178.975 -0.167 RESID 83 (K): CA 60.462 60.462 58.975 1.487 RESID 83 (K): CB 32.416 32.416 32.058 0.358 RESID 83 (K): H 7.848 7.848 7.745 0.103 RESID 84 (A): N 120.485 120.485 119.643 0.842 RESID 84 (A): HA 4.266 4.266 4.194 0.072 RESID 84 (A): C 179.515 179.515 179.357 0.158 RESID 84 (A): CA 54.766 54.766 54.681 0.085 RESID 84 (A): CB 18.367 18.367 18.205 0.162 RESID 84 (A): H 7.672 7.672 8.087 -0.415 RESID 85 (A): N 120.214 120.214 122.113 -1.899 RESID 85 (A): HA 4.145 4.145 4.161 -0.016 RESID 85 (A): C 179.546 179.546 179.500 0.046 RESID 85 (A): CA 54.454 54.454 54.538 -0.084 RESID 85 (A): CB 18.272 18.272 18.505 -0.233 RESID 85 (A): H 8.378 8.378 7.679 0.699 RESID 86 (H): N 116.570 116.570 119.083 -2.513 RESID 86 (H): HA 4.061 4.061 4.433 -0.372 RESID 86 (H): C 176.156 176.156 176.640 -0.484 RESID 86 (H): CA 58.740 58.740 58.360 0.380 RESID 86 (H): CB 30.666 30.666 30.609 0.057 RESID 86 (H): H 8.076 8.076 8.184 -0.108 RESID 87 (Y): N 118.553 118.553 119.889 -1.336 RESID 87 (Y): HA 4.260 4.260 4.484 -0.224 RESID 87 (Y): C 176.610 176.610 175.744 0.866 RESID 87 (Y): CA 59.697 59.697 57.251 2.446 RESID 87 (Y): CB 38.323 38.323 38.193 0.130 RESID 87 (Y): H 7.894 7.894 8.171 -0.277 RESID 88 (H): N 116.416 116.416 119.861 -3.445 RESID 88 (H): HA 4.557 4.557 4.427 0.130 RESID 88 (H): C 175.523 175.523 175.848 -0.325 RESID 88 (H): CA 56.819 56.819 58.227 -1.409 RESID 88 (H): CB 29.863 29.863 28.977 0.886 RESID 88 (H): H 7.939 7.939 7.791 0.148 RESID 89 (T): N 111.235 111.235 113.618 -2.383 RESID 89 (T): HA 4.209 4.209 4.059 0.150 RESID 89 (T): C 174.416 174.416 174.266 0.150 RESID 89 (T): CA 62.637 62.637 63.877 -1.240 RESID 89 (T): CB 69.854 69.854 69.605 0.249 RESID 89 (T): H 7.695 7.695 7.706 -0.011 RESID 90 (H): N 120.273 120.273 116.042 4.231 RESID 90 (H): HA 4.583 4.583 4.520 0.063 RESID 90 (H): C 174.189 174.189 173.355 0.834 RESID 90 (H): CA 56.108 56.108 55.003 1.105 RESID 90 (H): CB 29.837 29.837 28.483 1.354 RESID 90 (H): H 8.100 8.100 7.646 0.454 RESID 91 (K): N 122.167 122.167 124.669 -2.502 RESID 91 (K): HA 4.224 4.224 4.223 0.001 RESID 91 (K): C 175.189 175.189 176.681 -1.492 RESID 91 (K): CA 56.221 56.221 58.572 -2.350 RESID 91 (K): CB 33.029 33.029 32.731 0.298 RESID 91 (K): H 8.024 8.024 8.523 -0.499 N HA C CA CB H RESID 3 (K): -7.477 ----- ----- 2.651 -1.585 0.374 RESID 6 (E): ----- 0.173 2.987 0.410 -0.189 ----- RESID 7 (H): 4.781 0.231 0.110 1.805 0.585 -0.262 RESID 8 (L): -4.757 -0.056 -0.436 0.866 -1.247 0.827 RESID 9 (E): -0.700 -0.275 -0.766 0.098 0.110 0.409 RESID 10 (G): -2.862 ----- -0.035 -0.061 ----- 0.361 RESID 11 (I): -1.863 -0.170 -0.555 1.501 -0.528 0.060 RESID 12 (V): -1.022 -0.376 -0.168 0.329 0.210 -0.453 RESID 13 (N): -0.372 -0.063 0.685 0.527 -0.131 0.397 RESID 14 (I): -0.370 ----- -0.252 -0.440 -0.658 0.291 RESID 15 (F): -0.858 ----- ----- 3.131 2.417 -0.263 RESID 16 (H): ----- 0.215 0.158 -1.734 -1.281 ----- RESID 17 (Q): 1.201 ----- 0.224 1.311 0.155 0.849 RESID 18 (Y): -3.131 ----- ----- 1.026 ----- -0.628 RESID 29 (S): ----- -0.053 -1.438 -0.825 1.319 ----- RESID 30 (K): -1.285 -0.291 -0.012 2.691 -2.264 0.477 RESID 31 (G): -2.355 ----- 0.986 -0.164 ----- -0.066 RESID 32 (E): -0.252 0.005 0.031 1.089 2.113 -0.073 RESID 33 (L): -3.576 -0.167 -0.400 -0.224 0.412 1.098 RESID 34 (K): -0.571 -0.075 0.535 1.551 0.274 0.202 RESID 35 (Q): -0.288 0.173 -1.998 0.520 -0.405 0.056 RESID 36 (L): -0.145 -0.835 0.472 1.989 -0.166 -0.128 RESID 37 (L): -0.673 -0.242 -1.174 0.703 0.797 0.398 RESID 38 (T): -5.205 0.021 -0.042 0.170 0.404 -0.267 RESID 39 (K): -2.075 0.048 1.046 -0.068 -0.149 0.414 RESID 40 (E): -7.123 0.670 1.558 -1.112 -0.064 0.110 RESID 41 (L): -1.536 -0.140 -0.878 -0.212 1.349 -0.201 RESID 42 (A): -4.073 0.070 0.173 0.496 0.951 -1.529 RESID 43 (N): 1.019 -0.010 -0.744 -0.225 -0.536 0.817 RESID 44 (T): -2.327 -0.604 -1.147 0.180 -0.234 -0.113 RESID 45 (I): -2.263 0.114 -0.087 -1.927 -1.338 -0.014 RESID 46 (K): -2.308 0.001 0.675 -0.230 0.610 -0.219 RESID 47 (N): -2.441 0.183 -0.455 -0.015 -0.144 -0.139 RESID 48 (I): -4.735 0.087 -1.934 -0.380 0.423 -0.396 RESID 49 (K): -2.015 -0.014 0.962 0.810 0.069 -0.423 RESID 50 (D): -1.466 -0.060 0.205 -1.311 0.025 -0.322 RESID 51 (K): -2.026 -0.035 -0.361 0.323 0.547 -0.374 RESID 52 (A): -1.319 0.103 1.147 -0.101 0.552 0.228 RESID 53 (V): -0.745 0.093 -0.021 -0.295 -0.095 0.264 RESID 54 (I): -1.676 -0.086 0.100 -1.347 -0.813 -1.118 RESID 55 (D): -2.460 -0.021 0.418 -0.108 -0.717 -0.200 RESID 56 (E): 0.804 0.047 0.388 0.240 0.251 -0.053 RESID 57 (I): 0.941 0.017 0.319 0.446 -0.298 0.716 RESID 58 (F): -1.562 -0.314 -1.207 1.096 0.289 0.029 RESID 59 (Q): -2.666 -0.071 0.312 0.783 0.545 -0.570 RESID 60 (G): -0.383 ----- 0.315 0.363 ----- 0.415 RESID 61 (L): -0.930 -0.005 1.419 -0.015 1.625 0.567 RESID 62 (D): -3.621 0.057 0.413 0.895 -0.983 -0.743 RESID 63 (A): 1.789 -0.071 0.424 0.688 0.242 0.006 RESID 64 (N): -5.446 0.164 -0.531 -1.922 -1.669 -0.396 RESID 65 (Q): -1.433 -0.161 -0.021 0.539 0.770 -0.135 RESID 66 (D): -1.717 0.042 2.008 -0.751 -1.224 0.264 RESID 67 (E): -2.377 -0.669 0.977 0.513 -1.027 1.272 RESID 68 (Q): -2.635 0.212 -0.202 -0.947 -0.139 0.291 RESID 69 (V): -0.254 ----- 1.278 -0.435 0.617 1.551 RESID 70 (D): 1.477 0.042 -2.186 -0.654 -3.918 0.681 RESID 71 (F): -1.045 -1.028 -1.415 0.689 -0.555 -0.083 RESID 72 (Q): -4.413 -0.436 2.081 -0.063 -0.858 -1.129 RESID 73 (E): 0.831 -0.060 0.400 0.017 0.973 -0.021 RESID 74 (F): -1.257 -0.201 -0.224 -0.145 1.053 -0.037 RESID 75 (I): -0.170 -0.572 -0.131 0.732 -0.995 -0.120 RESID 76 (S): -2.382 -0.020 0.154 1.018 0.144 -0.428 RESID 77 (L): -2.313 0.061 -0.202 -0.987 -0.651 0.022 RESID 78 (V): 0.504 -0.434 -0.746 0.944 -0.034 -0.592 RESID 79 (A): -3.803 -0.134 -0.263 0.935 0.481 0.565 RESID 80 (I): -1.952 -0.071 0.946 1.540 1.504 -0.382 RESID 81 (A): 0.147 -0.069 -0.714 -0.216 0.667 0.419 RESID 82 (L): -0.118 0.156 -0.473 0.161 1.208 0.356 RESID 83 (K): -2.124 -0.026 -0.167 1.487 0.358 0.103 RESID 84 (A): 0.842 0.072 0.158 0.085 0.162 -0.415 RESID 85 (A): -1.899 -0.016 0.046 -0.084 -0.233 0.699 RESID 86 (H): -2.513 -0.372 -0.484 0.380 0.057 -0.108 RESID 87 (Y): -1.336 -0.224 0.866 2.446 0.130 -0.277 RESID 88 (H): -3.445 0.130 -0.325 -1.409 0.886 0.148 RESID 89 (T): -2.383 0.150 0.150 -1.240 0.249 -0.011 RESID 90 (H): 4.231 0.063 0.834 1.105 1.354 0.454 RESID 91 (K): -2.502 0.001 -1.492 -2.350 0.298 -0.499 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 74 Average Difference: 1.574 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 75 Average Difference: 0.074 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 75 Average Difference: -0.036 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 78 Average Difference: -0.225 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 74 Average Difference: 0.010 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 74 Average Difference: -0.041 +/- 0.527 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 3.846 0.719 RESID 2 (T): C 174.673 174.673 175.102 -0.429 RESID 2 (T): CA 61.576 61.576 64.772 -3.196 RESID 2 (T): CB 66.138 66.138 67.804 -1.666 RESID 3 (K): N 120.222 120.222 121.209 -0.987 RESID 3 (K): CA 58.521 58.521 57.159 1.362 RESID 3 (K): CB 31.690 31.690 33.595 -1.905 RESID 3 (K): H 9.200 9.200 8.181 1.019 RESID 6 (E): HA 4.104 4.104 3.830 0.274 RESID 6 (E): C 180.470 180.470 177.147 3.323 RESID 6 (E): CA 59.835 59.835 59.689 0.146 RESID 6 (E): CB 29.651 29.651 29.459 0.192 RESID 7 (H): N 119.058 119.058 116.649 2.409 RESID 7 (H): HA 4.790 4.790 4.414 0.376 RESID 7 (H): C 177.658 177.658 178.261 -0.603 RESID 7 (H): CA 59.706 59.706 58.644 1.062 RESID 7 (H): CB 29.933 29.933 29.794 0.139 RESID 7 (H): H 7.849 7.849 7.868 -0.019 RESID 8 (L): N 117.004 117.004 120.409 -3.405 RESID 8 (L): HA 4.082 4.082 4.008 0.074 RESID 8 (L): C 178.343 178.343 178.929 -0.586 RESID 8 (L): CA 58.328 58.328 58.070 0.258 RESID 8 (L): CB 40.708 40.708 41.919 -1.211 RESID 8 (L): H 8.193 8.193 8.003 0.190 RESID 9 (E): N 117.814 117.814 118.591 -0.777 RESID 9 (E): HA 3.830 3.830 4.128 -0.298 RESID 9 (E): C 178.601 178.601 179.292 -0.691 RESID 9 (E): CA 59.424 59.424 58.775 0.649 RESID 9 (E): CB 29.311 29.311 29.453 -0.142 RESID 9 (E): H 8.360 8.360 8.697 -0.337 RESID 10 (G): N 106.127 106.127 108.445 -2.318 RESID 10 (G): C 175.996 175.996 176.269 -0.273 RESID 10 (G): CA 46.933 46.933 47.109 -0.176 RESID 10 (G): H 7.946 7.946 7.638 0.308 RESID 11 (I): N 120.980 120.980 122.600 -1.620 RESID 11 (I): HA 3.649 3.649 3.960 -0.311 RESID 11 (I): C 177.411 177.411 177.881 -0.470 RESID 11 (I): CA 66.602 66.602 64.933 1.669 RESID 11 (I): CB 37.470 37.470 38.188 -0.718 RESID 11 (I): H 7.627 7.627 7.601 0.026 RESID 12 (V): N 119.322 119.322 120.505 -1.183 RESID 12 (V): HA 3.536 3.536 3.701 -0.165 RESID 12 (V): C 178.052 178.052 178.298 -0.246 RESID 12 (V): CA 67.433 67.433 66.528 0.905 RESID 12 (V): CB 31.442 31.442 30.869 0.573 RESID 12 (V): H 7.785 7.785 8.093 -0.308 RESID 13 (N): N 117.258 117.258 118.711 -1.453 RESID 13 (N): HA 4.636 4.636 4.540 0.096 RESID 13 (N): C 178.709 178.709 177.814 0.895 RESID 13 (N): CA 56.426 56.426 56.125 0.301 RESID 13 (N): CB 38.158 38.158 38.485 -0.327 RESID 13 (N): H 8.801 8.801 8.360 0.441 RESID 14 (I): N 121.397 121.397 119.797 1.600 RESID 14 (I): C 177.379 177.379 177.886 -0.507 RESID 14 (I): CA 65.162 65.162 63.375 1.787 RESID 14 (I): CB 37.368 37.368 36.745 0.623 RESID 14 (I): H 8.354 8.354 7.632 0.722 RESID 15 (F): N 119.519 119.519 120.840 -1.321 RESID 15 (F): CA 63.141 63.141 61.817 1.324 RESID 15 (F): CB 40.761 40.761 38.517 2.244 RESID 15 (F): H 8.217 8.217 8.199 0.018 RESID 16 (H): HA 4.381 4.381 4.204 0.177 RESID 16 (H): C 176.628 176.628 176.554 0.074 RESID 16 (H): CA 57.904 57.904 59.067 -1.163 RESID 16 (H): CB 29.175 29.175 30.529 -1.354 RESID 17 (Q): N 118.990 118.990 116.766 2.224 RESID 17 (Q): C 177.654 177.654 178.421 -0.767 RESID 17 (Q): CA 58.554 58.554 57.461 1.093 RESID 17 (Q): CB 28.563 28.563 28.690 -0.127 RESID 17 (Q): H 8.271 8.271 7.344 0.927 RESID 18 (Y): N 113.437 113.437 117.345 -3.908 RESID 18 (Y): CA 60.686 60.686 58.101 2.585 RESID 18 (Y): H 7.295 7.295 7.398 -0.103 RESID 29 (S): HA 4.784 4.784 5.054 -0.270 RESID 29 (S): C 174.623 174.623 175.471 -0.848 RESID 29 (S): CA 57.281 57.281 57.411 -0.131 RESID 29 (S): CB 65.512 65.512 65.043 0.469 RESID 30 (K): N 121.648 121.648 122.906 -1.258 RESID 30 (K): HA 3.474 3.474 3.292 0.182 RESID 30 (K): C 178.587 178.587 178.389 0.198 RESID 30 (K): CA 61.548 61.548 59.116 2.432 RESID 30 (K): CB 29.092 29.092 31.307 -2.215 RESID 30 (K): H 9.160 9.160 8.400 0.760 RESID 31 (G): N 104.707 104.707 106.181 -1.474 RESID 31 (G): C 177.299 177.299 176.204 1.095 RESID 31 (G): CA 47.077 47.077 47.064 0.013 RESID 31 (G): H 8.384 8.384 8.186 0.198 RESID 32 (E): N 121.690 121.690 122.190 -0.500 RESID 32 (E): HA 4.134 4.134 4.019 0.115 RESID 32 (E): C 178.989 178.989 178.568 0.421 RESID 32 (E): CA 59.293 59.293 58.428 0.865 RESID 32 (E): CB 31.281 31.281 29.011 2.270 RESID 32 (E): H 7.600 7.600 7.502 0.098 RESID 33 (L): N 118.564 118.564 121.329 -2.765 RESID 33 (L): HA 4.100 4.100 3.725 0.375 RESID 33 (L): C 178.219 178.219 178.130 0.089 RESID 33 (L): CA 57.834 57.834 57.697 0.137 RESID 33 (L): CB 42.489 42.489 41.951 0.538 RESID 33 (L): H 8.849 8.849 7.579 1.270 RESID 34 (K): N 118.827 118.827 119.443 -0.616 RESID 34 (K): HA 3.793 3.793 3.698 0.095 RESID 34 (K): C 179.113 179.113 178.776 0.337 RESID 34 (K): CA 60.922 60.922 59.970 0.952 RESID 34 (K): CB 32.022 32.022 32.056 -0.034 RESID 34 (K): H 8.692 8.692 8.367 0.325 RESID 35 (Q): N 118.707 118.707 119.947 -1.240 RESID 35 (Q): HA 4.222 4.222 3.940 0.282 RESID 35 (Q): C 176.213 176.213 178.235 -2.022 RESID 35 (Q): CA 59.489 59.489 58.923 0.566 RESID 35 (Q): CB 28.259 28.259 28.555 -0.296 RESID 35 (Q): H 7.641 7.641 7.957 -0.316 RESID 36 (L): N 120.554 120.554 120.451 0.103 RESID 36 (L): HA 2.783 2.783 3.934 -1.151 RESID 36 (L): C 179.360 179.360 178.955 0.405 RESID 36 (L): CA 59.798 59.798 57.963 1.835 RESID 36 (L): CB 41.857 41.857 41.976 -0.119 RESID 36 (L): H 7.820 7.820 7.560 0.260 RESID 37 (L): N 117.542 117.542 118.096 -0.554 RESID 37 (L): HA 3.689 3.689 3.870 -0.181 RESID 37 (L): C 178.394 178.394 179.450 -1.056 RESID 37 (L): CA 58.947 58.947 58.069 0.878 RESID 37 (L): CB 42.436 42.436 41.650 0.786 RESID 37 (L): H 9.069 9.069 8.592 0.477 RESID 38 (T): N 107.117 107.117 109.257 -2.140 RESID 38 (T): HA 4.177 4.177 4.041 0.136 RESID 38 (T): C 176.080 176.080 175.754 0.326 RESID 38 (T): CA 65.578 65.578 65.320 0.258 RESID 38 (T): CB 69.186 69.186 68.789 0.397 RESID 38 (T): H 7.831 7.831 8.411 -0.580 RESID 39 (K): N 116.737 116.737 117.806 -1.069 RESID 39 (K): HA 4.427 4.427 4.336 0.091 RESID 39 (K): C 179.005 179.005 178.154 0.851 RESID 39 (K): CA 57.525 57.525 57.682 -0.157 RESID 39 (K): CB 33.416 33.416 33.071 0.345 RESID 39 (K): H 8.061 8.061 7.507 0.554 RESID 40 (E): N 111.150 111.150 118.428 -7.278 RESID 40 (E): HA 5.037 5.037 4.446 0.591 RESID 40 (E): C 179.085 179.085 177.642 1.443 RESID 40 (E): CA 56.655 56.655 57.414 -0.760 RESID 40 (E): CB 30.830 30.830 30.847 -0.017 RESID 40 (E): H 8.423 8.423 8.476 -0.053 RESID 41 (L): N 118.592 118.592 120.653 -2.061 RESID 41 (L): HA 4.375 4.375 4.660 -0.285 RESID 41 (L): C 177.414 177.414 178.222 -0.808 RESID 41 (L): CA 53.872 53.872 53.885 -0.013 RESID 41 (L): CB 42.637 42.637 41.314 1.323 RESID 41 (L): H 7.588 7.588 7.785 -0.197 RESID 42 (A): N 119.305 119.305 124.083 -4.778 RESID 42 (A): HA 4.038 4.038 3.960 0.078 RESID 42 (A): C 177.989 177.989 177.673 0.316 RESID 42 (A): CA 55.064 55.064 54.615 0.449 RESID 42 (A): CB 19.532 19.532 18.628 0.904 RESID 42 (A): H 6.796 6.796 8.288 -1.492 RESID 43 (N): N 113.067 113.067 112.653 0.414 RESID 43 (N): HA 4.888 4.888 4.820 0.068 RESID 43 (N): C 175.178 175.178 176.381 -1.203 RESID 43 (N): CA 53.222 53.222 54.035 -0.813 RESID 43 (N): CB 39.279 39.279 39.911 -0.632 RESID 43 (N): H 9.156 9.156 8.432 0.724 RESID 44 (T): N 115.195 115.195 116.954 -1.759 RESID 44 (T): HA 4.147 4.147 4.116 0.031 RESID 44 (T): C 173.309 173.309 174.094 -0.785 RESID 44 (T): CA 65.449 65.449 65.482 -0.033 RESID 44 (T): CB 70.265 70.265 70.088 0.177 RESID 44 (T): H 7.744 7.744 7.642 0.102 RESID 45 (I): N 120.137 120.137 122.036 -1.899 RESID 45 (I): HA 4.218 4.218 3.988 0.230 RESID 45 (I): C 175.119 175.119 175.270 -0.151 RESID 45 (I): CA 59.388 59.388 61.149 -1.761 RESID 45 (I): CB 37.743 37.743 39.026 -1.283 RESID 45 (I): H 7.406 7.406 7.236 0.170 RESID 46 (K): N 125.269 125.269 127.557 -2.288 RESID 46 (K): HA 4.106 4.106 4.146 -0.040 RESID 46 (K): C 176.721 176.721 176.351 0.370 RESID 46 (K): CA 57.389 57.389 57.671 -0.282 RESID 46 (K): CB 32.862 32.862 32.394 0.468 RESID 46 (K): H 8.269 8.269 8.402 -0.133 RESID 47 (N): N 114.847 114.847 117.772 -2.925 RESID 47 (N): HA 4.559 4.559 4.401 0.158 RESID 47 (N): C 175.329 175.329 175.835 -0.506 RESID 47 (N): CA 54.228 54.228 54.169 0.059 RESID 47 (N): CB 37.152 37.152 37.150 0.002 RESID 47 (N): H 8.657 8.657 8.940 -0.283 RESID 48 (I): N 112.663 112.663 118.270 -5.607 RESID 48 (I): HA 3.890 3.890 3.766 0.124 RESID 48 (I): C 174.089 174.089 175.122 -1.033 RESID 48 (I): CA 61.354 61.354 61.789 -0.435 RESID 48 (I): CB 38.299 38.299 37.852 0.447 RESID 48 (I): H 7.080 7.080 7.482 -0.402 RESID 49 (K): N 114.781 114.781 115.431 -0.650 RESID 49 (K): HA 4.176 4.176 4.263 -0.087 RESID 49 (K): C 176.784 176.784 175.827 0.957 RESID 49 (K): CA 56.874 56.874 55.687 1.187 RESID 49 (K): CB 32.225 32.225 31.959 0.266 RESID 49 (K): H 7.637 7.637 7.996 -0.359 RESID 50 (D): N 120.943 120.943 122.713 -1.770 RESID 50 (D): HA 4.587 4.587 4.706 -0.119 RESID 50 (D): C 176.654 176.654 176.221 0.433 RESID 50 (D): CA 54.057 54.057 54.757 -0.700 RESID 50 (D): CB 41.804 41.804 42.441 -0.636 RESID 50 (D): H 7.822 7.822 8.148 -0.326 RESID 51 (K): N 125.872 125.872 127.729 -1.857 RESID 51 (K): HA 3.906 3.906 3.907 -0.001 RESID 51 (K): C 177.317 177.317 177.666 -0.349 RESID 51 (K): CA 59.535 59.535 59.171 0.364 RESID 51 (K): CB 32.695 32.695 32.176 0.519 RESID 51 (K): H 8.537 8.537 8.898 -0.361 RESID 52 (A): N 119.034 119.034 120.672 -1.638 RESID 52 (A): HA 4.217 4.217 4.065 0.152 RESID 52 (A): C 180.462 180.462 179.170 1.292 RESID 52 (A): CA 54.727 54.727 54.846 -0.119 RESID 52 (A): CB 18.621 18.621 17.960 0.661 RESID 52 (A): H 8.494 8.494 8.196 0.298 RESID 53 (V): N 119.033 119.033 119.158 -0.125 RESID 53 (V): HA 3.765 3.765 3.600 0.165 RESID 53 (V): C 178.089 178.089 178.119 -0.030 RESID 53 (V): CA 65.786 65.786 66.169 -0.383 RESID 53 (V): CB 31.838 31.838 31.837 0.001 RESID 53 (V): H 7.426 7.426 7.678 -0.252 RESID 54 (I): N 118.447 118.447 120.296 -1.849 RESID 54 (I): HA 3.560 3.560 3.584 -0.024 RESID 54 (I): C 177.675 177.675 177.553 0.122 RESID 54 (I): CA 64.200 64.200 65.602 -1.402 RESID 54 (I): CB 36.602 36.602 37.377 -0.775 RESID 54 (I): H 7.529 7.529 8.618 -1.089 RESID 55 (D): N 118.421 118.421 120.790 -2.369 RESID 55 (D): HA 4.319 4.319 4.347 -0.028 RESID 55 (D): C 178.704 178.704 178.348 0.356 RESID 55 (D): CA 58.095 58.095 58.028 0.067 RESID 55 (D): CB 40.211 40.211 40.811 -0.600 RESID 55 (D): H 8.117 8.117 8.209 -0.092 RESID 56 (E): N 119.992 119.992 119.308 0.684 RESID 56 (E): HA 4.079 4.079 4.018 0.061 RESID 56 (E): C 179.945 179.945 179.545 0.400 RESID 56 (E): CA 59.549 59.549 59.318 0.231 RESID 56 (E): CB 29.686 29.686 29.466 0.220 RESID 56 (E): H 7.818 7.818 8.125 -0.307 RESID 57 (I): N 120.599 120.599 119.963 0.636 RESID 57 (I): HA 3.754 3.754 3.682 0.072 RESID 57 (I): C 178.258 178.258 177.865 0.393 RESID 57 (I): CA 65.137 65.137 64.848 0.289 RESID 57 (I): CB 37.785 37.785 38.035 -0.250 RESID 57 (I): H 8.473 8.473 7.894 0.579 RESID 58 (F): N 119.247 119.247 120.401 -1.154 RESID 58 (F): HA 3.672 3.672 3.943 -0.271 RESID 58 (F): C 176.228 176.228 177.479 -1.251 RESID 58 (F): CA 63.297 63.297 62.106 1.191 RESID 58 (F): CB 39.522 39.522 39.129 0.393 RESID 58 (F): H 8.743 8.743 8.621 0.122 RESID 59 (Q): N 114.777 114.777 115.288 -0.511 RESID 59 (Q): HA 3.978 3.978 4.015 -0.037 RESID 59 (Q): C 178.635 178.635 178.090 0.545 RESID 59 (Q): CA 58.663 58.663 57.683 0.980 RESID 59 (Q): CB 28.556 28.556 28.059 0.497 RESID 59 (Q): H 8.242 8.242 8.746 -0.504 RESID 60 (G): N 104.007 104.007 105.423 -1.416 RESID 60 (G): C 175.522 175.522 175.376 0.146 RESID 60 (G): CA 46.312 46.312 46.208 0.104 RESID 60 (G): H 7.868 7.868 7.597 0.271 RESID 61 (L): N 117.402 117.402 118.894 -1.492 RESID 61 (L): HA 4.281 4.281 4.254 0.027 RESID 61 (L): C 179.073 179.073 177.226 1.847 RESID 61 (L): CA 55.473 55.473 55.617 -0.144 RESID 61 (L): CB 44.132 44.132 42.123 2.009 RESID 61 (L): H 7.740 7.740 7.315 0.425 RESID 62 (D): N 116.375 116.375 120.070 -3.695 RESID 62 (D): HA 4.548 4.548 4.363 0.185 RESID 62 (D): C 176.881 176.881 175.790 1.091 RESID 62 (D): CA 53.110 53.110 52.975 0.135 RESID 62 (D): CB 38.335 38.335 39.599 -1.264 RESID 62 (D): H 7.547 7.547 8.134 -0.587 RESID 63 (A): N 129.968 129.968 127.194 2.774 RESID 63 (A): HA 4.136 4.136 4.111 0.025 RESID 63 (A): C 178.577 178.577 178.497 0.080 RESID 63 (A): CA 54.557 54.557 53.684 0.873 RESID 63 (A): CB 19.137 19.137 19.074 0.063 RESID 63 (A): H 8.109 8.109 8.475 -0.366 RESID 64 (N): N 111.009 111.009 115.759 -4.750 RESID 64 (N): HA 4.753 4.753 4.630 0.123 RESID 64 (N): C 174.635 174.635 175.409 -0.774 RESID 64 (N): CA 51.656 51.656 53.715 -2.059 RESID 64 (N): CB 36.949 36.949 38.738 -1.789 RESID 64 (N): H 7.812 7.812 8.266 -0.454 RESID 65 (Q): N 113.778 113.778 114.246 -0.468 RESID 65 (Q): HA 4.004 4.004 4.120 -0.116 RESID 65 (Q): C 175.030 175.030 174.878 0.152 RESID 65 (Q): CA 57.411 57.411 57.125 0.286 RESID 65 (Q): CB 26.515 26.515 26.378 0.137 RESID 65 (Q): H 7.713 7.713 7.851 -0.138 RESID 66 (D): N 117.958 117.958 119.051 -1.093 RESID 66 (D): HA 4.830 4.830 4.886 -0.056 RESID 66 (D): C 177.234 177.234 175.226 2.008 RESID 66 (D): CA 52.870 52.870 54.123 -1.252 RESID 66 (D): CB 40.725 40.725 41.612 -0.887 RESID 66 (D): H 8.491 8.491 7.957 0.534 RESID 67 (E): N 115.206 115.206 116.655 -1.449 RESID 67 (E): HA 3.820 3.820 4.369 -0.549 RESID 67 (E): C 174.986 174.986 174.432 0.554 RESID 67 (E): CA 58.201 58.201 57.615 0.586 RESID 67 (E): CB 27.039 27.039 27.677 -0.638 RESID 67 (E): H 10.173 10.173 8.713 1.460 RESID 68 (Q): N 114.196 114.196 114.704 -0.508 RESID 68 (Q): HA 5.125 5.125 4.833 0.292 RESID 68 (Q): C 174.434 174.434 174.443 -0.009 RESID 68 (Q): CA 53.899 53.899 54.171 -0.272 RESID 68 (Q): CB 32.178 32.178 31.721 0.457 RESID 68 (Q): H 7.995 7.995 8.429 -0.434 RESID 69 (V): N 125.989 125.989 125.914 0.075 RESID 69 (V): C 176.103 176.103 174.914 1.189 RESID 69 (V): CA 61.147 61.147 61.366 -0.219 RESID 69 (V): CB 33.276 33.276 32.221 1.055 RESID 69 (V): H 10.127 10.127 8.785 1.342 RESID 70 (D): N 128.294 128.294 127.345 0.949 RESID 70 (D): HA 4.892 4.892 4.863 0.029 RESID 70 (D): C 175.093 175.093 177.646 -2.553 RESID 70 (D): CA 52.619 52.619 52.643 -0.024 RESID 70 (D): CB 39.240 39.240 43.425 -4.185 RESID 70 (D): H 8.923 8.923 8.295 0.628 RESID 71 (F): N 117.642 117.642 119.350 -1.708 RESID 71 (F): HA 3.190 3.190 3.893 -0.703 RESID 71 (F): C 176.226 176.226 177.540 -1.314 RESID 71 (F): CA 63.056 63.056 61.941 1.115 RESID 71 (F): CB 38.714 38.714 38.886 -0.172 RESID 71 (F): H 9.164 9.164 8.702 0.462 RESID 72 (Q): N 114.740 114.740 119.047 -4.307 RESID 72 (Q): HA 3.699 3.699 4.096 -0.397 RESID 72 (Q): C 179.845 179.845 177.919 1.926 RESID 72 (Q): CA 59.465 59.465 59.739 -0.274 RESID 72 (Q): CB 27.756 27.756 28.521 -0.765 RESID 72 (Q): H 7.792 7.792 8.741 -0.949 RESID 73 (E): N 120.553 120.553 119.048 1.505 RESID 73 (E): HA 4.045 4.045 4.144 -0.099 RESID 73 (E): C 179.372 179.372 179.122 0.250 RESID 73 (E): CA 58.743 58.743 58.788 -0.045 RESID 73 (E): CB 29.922 29.922 28.992 0.930 RESID 73 (E): H 8.583 8.583 8.549 0.034 RESID 74 (F): N 120.120 120.120 121.602 -1.482 RESID 74 (F): HA 3.900 3.900 4.327 -0.427 RESID 74 (F): C 176.640 176.640 177.389 -0.749 RESID 74 (F): CA 60.448 60.448 61.498 -1.050 RESID 74 (F): CB 39.429 39.429 39.539 -0.110 RESID 74 (F): H 8.711 8.711 9.081 -0.370 RESID 75 (I): N 120.081 120.081 120.108 -0.027 RESID 75 (I): HA 2.919 2.919 3.591 -0.672 RESID 75 (I): C 177.055 177.055 177.593 -0.538 RESID 75 (I): CA 65.937 65.937 65.416 0.521 RESID 75 (I): CB 36.768 36.768 37.731 -0.963 RESID 75 (I): H 7.569 7.569 8.125 -0.556 RESID 76 (S): N 112.918 112.918 116.083 -3.165 RESID 76 (S): HA 4.102 4.102 4.077 0.025 RESID 76 (S): C 176.466 176.466 176.437 0.029 RESID 76 (S): CA 62.401 62.401 61.592 0.809 RESID 76 (S): CB 62.636 62.636 62.993 -0.357 RESID 76 (S): H 7.311 7.311 7.591 -0.280 RESID 77 (L): N 121.419 121.419 123.182 -1.763 RESID 77 (L): HA 4.062 4.062 3.940 0.122 RESID 77 (L): C 177.621 177.621 177.726 -0.105 RESID 77 (L): CA 56.628 56.628 57.938 -1.310 RESID 77 (L): CB 40.382 40.382 41.446 -1.064 RESID 77 (L): H 7.248 7.248 7.426 -0.178 RESID 78 (V): N 118.776 118.776 118.396 0.380 RESID 78 (V): HA 3.034 3.034 3.424 -0.390 RESID 78 (V): C 176.890 176.890 177.687 -0.797 RESID 78 (V): CA 67.097 67.097 66.435 0.662 RESID 78 (V): CB 30.270 30.270 30.944 -0.674 RESID 78 (V): H 7.145 7.145 7.738 -0.593 RESID 79 (A): N 119.829 119.829 123.648 -3.819 RESID 79 (A): HA 3.863 3.863 3.976 -0.113 RESID 79 (A): C 179.511 179.511 179.532 -0.021 RESID 79 (A): CA 56.218 56.218 55.412 0.806 RESID 79 (A): CB 18.463 18.463 18.052 0.411 RESID 79 (A): H 8.040 8.040 7.838 0.202 RESID 80 (I): N 117.254 117.254 119.368 -2.114 RESID 80 (I): HA 3.635 3.635 3.664 -0.029 RESID 80 (I): C 178.887 178.887 178.119 0.768 RESID 80 (I): CA 65.287 65.287 64.163 1.124 RESID 80 (I): CB 38.870 38.870 37.401 1.469 RESID 80 (I): H 7.434 7.434 8.084 -0.650 RESID 81 (A): N 122.473 122.473 121.360 1.113 RESID 81 (A): HA 3.957 3.957 3.993 -0.036 RESID 81 (A): C 178.999 178.999 179.685 -0.686 RESID 81 (A): CA 54.892 54.892 54.755 0.137 RESID 81 (A): CB 19.157 19.157 18.493 0.664 RESID 81 (A): H 8.528 8.528 8.116 0.412 RESID 82 (L): N 118.533 118.533 118.930 -0.397 RESID 82 (L): HA 4.089 4.089 3.958 0.131 RESID 82 (L): C 178.607 178.607 179.096 -0.489 RESID 82 (L): CA 57.813 57.813 57.585 0.228 RESID 82 (L): CB 42.664 42.664 41.681 0.983 RESID 82 (L): H 8.959 8.959 8.501 0.458 RESID 83 (K): N 117.856 117.856 118.913 -1.057 RESID 83 (K): HA 4.062 4.062 4.072 -0.010 RESID 83 (K): C 178.808 178.808 179.314 -0.506 RESID 83 (K): CA 60.462 60.462 58.265 2.197 RESID 83 (K): CB 32.416 32.416 31.626 0.790 RESID 83 (K): H 7.848 7.848 7.934 -0.086 RESID 84 (A): N 120.485 120.485 120.013 0.472 RESID 84 (A): HA 4.266 4.266 4.059 0.207 RESID 84 (A): C 179.515 179.515 178.851 0.664 RESID 84 (A): CA 54.766 54.766 54.552 0.214 RESID 84 (A): CB 18.367 18.367 17.949 0.418 RESID 84 (A): H 7.672 7.672 8.084 -0.412 RESID 85 (A): N 120.214 120.214 121.573 -1.359 RESID 85 (A): HA 4.145 4.145 4.148 -0.003 RESID 85 (A): C 179.546 179.546 179.421 0.125 RESID 85 (A): CA 54.454 54.454 54.495 -0.041 RESID 85 (A): CB 18.272 18.272 18.529 -0.257 RESID 85 (A): H 8.378 8.378 7.485 0.893 RESID 86 (H): N 116.570 116.570 117.873 -1.303 RESID 86 (H): HA 4.061 4.061 4.564 -0.503 RESID 86 (H): C 176.156 176.156 176.598 -0.442 RESID 86 (H): CA 58.740 58.740 58.474 0.266 RESID 86 (H): CB 30.666 30.666 31.334 -0.668 RESID 86 (H): H 8.076 8.076 7.866 0.210 RESID 87 (Y): N 118.553 118.553 119.829 -1.276 RESID 87 (Y): HA 4.260 4.260 4.525 -0.265 RESID 87 (Y): C 176.610 176.610 175.705 0.905 RESID 87 (Y): CA 59.697 59.697 56.286 3.411 RESID 87 (Y): CB 38.323 38.323 37.632 0.691 RESID 87 (Y): H 7.894 7.894 8.150 -0.256 RESID 88 (H): N 116.416 116.416 119.612 -3.196 RESID 88 (H): HA 4.557 4.557 4.511 0.046 RESID 88 (H): C 175.523 175.523 175.838 -0.315 RESID 88 (H): CA 56.819 56.819 57.447 -0.628 RESID 88 (H): CB 29.863 29.863 28.658 1.205 RESID 88 (H): H 7.939 7.939 8.161 -0.222 RESID 89 (T): N 111.235 111.235 113.160 -1.925 RESID 89 (T): HA 4.209 4.209 4.255 -0.046 RESID 89 (T): C 174.416 174.416 174.253 0.163 RESID 89 (T): CA 62.637 62.637 62.934 -0.297 RESID 89 (T): CB 69.854 69.854 70.271 -0.417 RESID 89 (T): H 7.695 7.695 7.852 -0.157 RESID 90 (H): N 120.273 120.273 115.577 4.696 RESID 90 (H): HA 4.583 4.583 4.629 -0.046 RESID 90 (H): C 174.189 174.189 174.017 0.172 RESID 90 (H): CA 56.108 56.108 55.525 0.584 RESID 90 (H): CB 29.837 29.837 28.952 0.885 RESID 90 (H): H 8.100 8.100 7.277 0.823 RESID 91 (K): N 122.167 122.167 121.500 0.667 RESID 91 (K): HA 4.224 4.224 4.262 -0.038 RESID 91 (K): C 175.189 175.189 176.846 -1.657 RESID 91 (K): CA 56.221 56.221 57.603 -1.382 RESID 91 (K): CB 33.029 33.029 32.569 0.460 RESID 91 (K): H 8.024 8.024 8.405 -0.381 N HA C CA CB H RESID 3 (K): -0.987 ----- ----- 1.362 -1.905 1.019 RESID 6 (E): ----- 0.274 3.323 0.146 0.192 ----- RESID 7 (H): 2.409 0.376 -0.603 1.062 0.139 -0.019 RESID 8 (L): -3.405 0.074 -0.586 0.258 -1.211 0.190 RESID 9 (E): -0.777 -0.298 -0.691 0.649 -0.142 -0.337 RESID 10 (G): -2.318 ----- -0.273 -0.176 ----- 0.308 RESID 11 (I): -1.620 -0.311 -0.470 1.669 -0.718 0.026 RESID 12 (V): -1.183 -0.165 -0.246 0.905 0.573 -0.308 RESID 13 (N): -1.453 0.096 0.895 0.301 -0.327 0.441 RESID 14 (I): 1.600 ----- -0.507 1.787 0.623 0.722 RESID 15 (F): -1.321 ----- ----- 1.324 2.244 0.018 RESID 16 (H): ----- 0.177 0.074 -1.163 -1.354 ----- RESID 17 (Q): 2.224 ----- -0.767 1.093 -0.127 0.927 RESID 18 (Y): -3.908 ----- ----- 2.585 ----- -0.103 RESID 29 (S): ----- -0.270 -0.848 -0.131 0.469 ----- RESID 30 (K): -1.258 0.182 0.198 2.432 -2.215 0.760 RESID 31 (G): -1.474 ----- 1.095 0.013 ----- 0.198 RESID 32 (E): -0.500 0.115 0.421 0.865 2.270 0.098 RESID 33 (L): -2.765 0.375 0.089 0.137 0.538 1.270 RESID 34 (K): -0.616 0.095 0.337 0.952 -0.034 0.325 RESID 35 (Q): -1.240 0.282 -2.022 0.566 -0.296 -0.316 RESID 36 (L): 0.103 -1.151 0.405 1.835 -0.119 0.260 RESID 37 (L): -0.554 -0.181 -1.056 0.878 0.786 0.477 RESID 38 (T): -2.140 0.136 0.326 0.258 0.397 -0.580 RESID 39 (K): -1.069 0.091 0.851 -0.157 0.345 0.554 RESID 40 (E): -7.278 0.591 1.443 -0.760 -0.017 -0.053 RESID 41 (L): -2.061 -0.285 -0.808 -0.013 1.323 -0.197 RESID 42 (A): -4.778 0.078 0.316 0.449 0.904 -1.492 RESID 43 (N): 0.414 0.068 -1.203 -0.813 -0.632 0.724 RESID 44 (T): -1.759 0.031 -0.785 -0.033 0.177 0.102 RESID 45 (I): -1.899 0.230 -0.151 -1.761 -1.283 0.170 RESID 46 (K): -2.288 -0.040 0.370 -0.282 0.468 -0.133 RESID 47 (N): -2.925 0.158 -0.506 0.059 0.002 -0.283 RESID 48 (I): -5.607 0.124 -1.033 -0.435 0.447 -0.402 RESID 49 (K): -0.650 -0.087 0.957 1.187 0.266 -0.359 RESID 50 (D): -1.770 -0.119 0.433 -0.700 -0.636 -0.326 RESID 51 (K): -1.857 -0.001 -0.349 0.364 0.519 -0.361 RESID 52 (A): -1.638 0.152 1.292 -0.119 0.661 0.298 RESID 53 (V): -0.125 0.165 -0.030 -0.383 0.001 -0.252 RESID 54 (I): -1.849 -0.024 0.122 -1.402 -0.775 -1.089 RESID 55 (D): -2.369 -0.028 0.356 0.067 -0.600 -0.092 RESID 56 (E): 0.684 0.061 0.400 0.231 0.220 -0.307 RESID 57 (I): 0.636 0.072 0.393 0.289 -0.250 0.579 RESID 58 (F): -1.154 -0.271 -1.251 1.191 0.393 0.122 RESID 59 (Q): -0.511 -0.037 0.545 0.980 0.497 -0.504 RESID 60 (G): -1.416 ----- 0.146 0.104 ----- 0.271 RESID 61 (L): -1.492 0.027 1.847 -0.144 2.009 0.425 RESID 62 (D): -3.695 0.185 1.091 0.135 -1.264 -0.587 RESID 63 (A): 2.774 0.025 0.080 0.873 0.063 -0.366 RESID 64 (N): -4.750 0.123 -0.774 -2.059 -1.789 -0.454 RESID 65 (Q): -0.468 -0.116 0.152 0.286 0.137 -0.138 RESID 66 (D): -1.093 -0.056 2.008 -1.252 -0.887 0.534 RESID 67 (E): -1.449 -0.549 0.554 0.586 -0.638 1.460 RESID 68 (Q): -0.508 0.292 -0.009 -0.272 0.457 -0.434 RESID 69 (V): 0.075 ----- 1.189 -0.219 1.055 1.342 RESID 70 (D): 0.949 0.029 -2.553 -0.024 -4.185 0.628 RESID 71 (F): -1.708 -0.703 -1.314 1.115 -0.172 0.462 RESID 72 (Q): -4.307 -0.397 1.926 -0.274 -0.765 -0.949 RESID 73 (E): 1.505 -0.099 0.250 -0.045 0.930 0.034 RESID 74 (F): -1.482 -0.427 -0.749 -1.050 -0.110 -0.370 RESID 75 (I): -0.027 -0.672 -0.538 0.521 -0.963 -0.556 RESID 76 (S): -3.165 0.025 0.029 0.809 -0.357 -0.280 RESID 77 (L): -1.763 0.122 -0.105 -1.310 -1.064 -0.178 RESID 78 (V): 0.380 -0.390 -0.797 0.662 -0.674 -0.593 RESID 79 (A): -3.819 -0.113 -0.021 0.806 0.411 0.202 RESID 80 (I): -2.114 -0.029 0.768 1.124 1.469 -0.650 RESID 81 (A): 1.113 -0.036 -0.686 0.137 0.664 0.412 RESID 82 (L): -0.397 0.131 -0.489 0.228 0.983 0.458 RESID 83 (K): -1.057 -0.010 -0.506 2.197 0.790 -0.086 RESID 84 (A): 0.472 0.207 0.664 0.214 0.418 -0.412 RESID 85 (A): -1.359 -0.003 0.125 -0.041 -0.257 0.893 RESID 86 (H): -1.303 -0.503 -0.442 0.266 -0.668 0.210 RESID 87 (Y): -1.276 -0.265 0.905 3.411 0.691 -0.256 RESID 88 (H): -3.196 0.046 -0.315 -0.628 1.205 -0.222 RESID 89 (T): -1.925 -0.046 0.163 -0.297 -0.417 -0.157 RESID 90 (H): 4.696 -0.046 0.172 0.584 0.885 0.823 RESID 91 (K): 0.667 -0.038 -1.657 -1.382 0.460 -0.381 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 74 Average Difference: 1.246 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 75 Average Difference: 0.028 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 75 Average Difference: -0.015 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 78 Average Difference: -0.249 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 74 Average Difference: 0.019 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 74 Average Difference: -0.043 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 3.955 0.610 RESID 2 (T): C 174.673 174.673 174.331 0.342 RESID 2 (T): CA 61.576 61.576 64.831 -3.255 RESID 2 (T): CB 66.138 66.138 67.982 -1.844 RESID 3 (K): N 120.222 120.222 122.392 -2.170 RESID 3 (K): CA 58.521 58.521 54.777 3.744 RESID 3 (K): CB 31.690 31.690 33.585 -1.895 RESID 3 (K): H 9.200 9.200 8.057 1.143 RESID 6 (E): HA 4.104 4.104 3.933 0.171 RESID 6 (E): C 180.470 180.470 177.929 2.541 RESID 6 (E): CA 59.835 59.835 59.300 0.535 RESID 6 (E): CB 29.651 29.651 29.153 0.498 RESID 7 (H): N 119.058 119.058 115.193 3.865 RESID 7 (H): HA 4.790 4.790 4.455 0.335 RESID 7 (H): C 177.658 177.658 177.888 -0.230 RESID 7 (H): CA 59.706 59.706 57.950 1.756 RESID 7 (H): CB 29.933 29.933 29.658 0.275 RESID 7 (H): H 7.849 7.849 7.499 0.350 RESID 8 (L): N 117.004 117.004 121.903 -4.899 RESID 8 (L): HA 4.082 4.082 4.199 -0.117 RESID 8 (L): C 178.343 178.343 178.889 -0.546 RESID 8 (L): CA 58.328 58.328 57.321 1.007 RESID 8 (L): CB 40.708 40.708 42.278 -1.570 RESID 8 (L): H 8.193 8.193 8.151 0.042 RESID 9 (E): N 117.814 117.814 119.453 -1.639 RESID 9 (E): HA 3.830 3.830 4.122 -0.292 RESID 9 (E): C 178.601 178.601 179.319 -0.718 RESID 9 (E): CA 59.424 59.424 59.454 -0.030 RESID 9 (E): CB 29.311 29.311 29.530 -0.219 RESID 9 (E): H 8.360 8.360 8.690 -0.330 RESID 10 (G): N 106.127 106.127 108.158 -2.031 RESID 10 (G): C 175.996 175.996 176.456 -0.460 RESID 10 (G): CA 46.933 46.933 46.917 0.016 RESID 10 (G): H 7.946 7.946 7.508 0.438 RESID 11 (I): N 120.980 120.980 123.478 -2.498 RESID 11 (I): HA 3.649 3.649 3.872 -0.223 RESID 11 (I): C 177.411 177.411 178.177 -0.766 RESID 11 (I): CA 66.602 66.602 63.836 2.766 RESID 11 (I): CB 37.470 37.470 37.528 -0.058 RESID 11 (I): H 7.627 7.627 7.594 0.033 RESID 12 (V): N 119.322 119.322 119.973 -0.651 RESID 12 (V): HA 3.536 3.536 3.665 -0.129 RESID 12 (V): C 178.052 178.052 178.155 -0.103 RESID 12 (V): CA 67.433 67.433 67.282 0.150 RESID 12 (V): CB 31.442 31.442 31.432 0.010 RESID 12 (V): H 7.785 7.785 8.212 -0.427 RESID 13 (N): N 117.258 117.258 118.017 -0.759 RESID 13 (N): HA 4.636 4.636 4.701 -0.065 RESID 13 (N): C 178.709 178.709 177.830 0.879 RESID 13 (N): CA 56.426 56.426 55.444 0.982 RESID 13 (N): CB 38.158 38.158 38.635 -0.477 RESID 13 (N): H 8.801 8.801 8.213 0.588 RESID 14 (I): N 121.397 121.397 120.626 0.771 RESID 14 (I): C 177.379 177.379 177.366 0.013 RESID 14 (I): CA 65.162 65.162 65.173 -0.011 RESID 14 (I): CB 37.368 37.368 38.004 -0.636 RESID 14 (I): H 8.354 8.354 8.272 0.082 RESID 15 (F): N 119.519 119.519 121.171 -1.652 RESID 15 (F): CA 63.141 63.141 61.467 1.674 RESID 15 (F): CB 40.761 40.761 38.965 1.796 RESID 15 (F): H 8.217 8.217 8.394 -0.177 RESID 16 (H): HA 4.381 4.381 4.191 0.190 RESID 16 (H): C 176.628 176.628 176.621 0.007 RESID 16 (H): CA 57.904 57.904 58.806 -0.902 RESID 16 (H): CB 29.175 29.175 30.238 -1.063 RESID 17 (Q): N 118.990 118.990 118.719 0.271 RESID 17 (Q): C 177.654 177.654 176.899 0.755 RESID 17 (Q): CA 58.554 58.554 57.850 0.704 RESID 17 (Q): CB 28.563 28.563 28.465 0.098 RESID 17 (Q): H 8.271 8.271 7.601 0.670 RESID 18 (Y): N 113.437 113.437 118.118 -4.681 RESID 18 (Y): CA 60.686 60.686 59.487 1.199 RESID 18 (Y): H 7.295 7.295 7.483 -0.188 RESID 29 (S): HA 4.784 4.784 5.090 -0.306 RESID 29 (S): C 174.623 174.623 175.774 -1.151 RESID 29 (S): CA 57.281 57.281 57.366 -0.085 RESID 29 (S): CB 65.512 65.512 65.260 0.252 RESID 30 (K): N 121.648 121.648 121.459 0.189 RESID 30 (K): HA 3.474 3.474 3.205 0.269 RESID 30 (K): C 178.587 178.587 178.132 0.455 RESID 30 (K): CA 61.548 61.548 58.472 3.076 RESID 30 (K): CB 29.092 29.092 31.541 -2.449 RESID 30 (K): H 9.160 9.160 8.674 0.486 RESID 31 (G): N 104.707 104.707 106.999 -2.292 RESID 31 (G): C 177.299 177.299 176.218 1.081 RESID 31 (G): CA 47.077 47.077 47.300 -0.223 RESID 31 (G): H 8.384 8.384 7.901 0.483 RESID 32 (E): N 121.690 121.690 121.872 -0.182 RESID 32 (E): HA 4.134 4.134 4.287 -0.153 RESID 32 (E): C 178.989 178.989 178.922 0.067 RESID 32 (E): CA 59.293 59.293 58.868 0.425 RESID 32 (E): CB 31.281 31.281 29.125 2.156 RESID 32 (E): H 7.600 7.600 7.682 -0.082 RESID 33 (L): N 118.564 118.564 121.384 -2.820 RESID 33 (L): HA 4.100 4.100 4.225 -0.125 RESID 33 (L): C 178.219 178.219 178.364 -0.145 RESID 33 (L): CA 57.834 57.834 57.723 0.111 RESID 33 (L): CB 42.489 42.489 42.141 0.348 RESID 33 (L): H 8.849 8.849 7.615 1.234 RESID 34 (K): N 118.827 118.827 119.485 -0.658 RESID 34 (K): HA 3.793 3.793 3.794 -0.001 RESID 34 (K): C 179.113 179.113 178.984 0.129 RESID 34 (K): CA 60.922 60.922 60.087 0.835 RESID 34 (K): CB 32.022 32.022 32.189 -0.167 RESID 34 (K): H 8.692 8.692 8.527 0.165 RESID 35 (Q): N 118.707 118.707 119.413 -0.706 RESID 35 (Q): HA 4.222 4.222 3.875 0.347 RESID 35 (Q): C 176.213 176.213 178.402 -2.189 RESID 35 (Q): CA 59.489 59.489 58.608 0.881 RESID 35 (Q): CB 28.259 28.259 27.802 0.457 RESID 35 (Q): H 7.641 7.641 7.608 0.033 RESID 36 (L): N 120.554 120.554 121.312 -0.758 RESID 36 (L): HA 2.783 2.783 3.832 -1.049 RESID 36 (L): C 179.360 179.360 178.922 0.438 RESID 36 (L): CA 59.798 59.798 58.190 1.608 RESID 36 (L): CB 41.857 41.857 41.972 -0.115 RESID 36 (L): H 7.820 7.820 7.741 0.079 RESID 37 (L): N 117.542 117.542 117.836 -0.294 RESID 37 (L): HA 3.689 3.689 3.985 -0.296 RESID 37 (L): C 178.394 178.394 179.316 -0.922 RESID 37 (L): CA 58.947 58.947 58.179 0.768 RESID 37 (L): CB 42.436 42.436 41.752 0.684 RESID 37 (L): H 9.069 9.069 8.724 0.345 RESID 38 (T): N 107.117 107.117 110.403 -3.286 RESID 38 (T): HA 4.177 4.177 4.144 0.033 RESID 38 (T): C 176.080 176.080 176.159 -0.079 RESID 38 (T): CA 65.578 65.578 65.310 0.268 RESID 38 (T): CB 69.186 69.186 68.667 0.519 RESID 38 (T): H 7.831 7.831 8.225 -0.394 RESID 39 (K): N 116.737 116.737 119.569 -2.832 RESID 39 (K): HA 4.427 4.427 4.360 0.067 RESID 39 (K): C 179.005 179.005 178.080 0.925 RESID 39 (K): CA 57.525 57.525 57.842 -0.317 RESID 39 (K): CB 33.416 33.416 33.507 -0.091 RESID 39 (K): H 8.061 8.061 7.902 0.159 RESID 40 (E): N 111.150 111.150 117.989 -6.839 RESID 40 (E): HA 5.037 5.037 4.414 0.623 RESID 40 (E): C 179.085 179.085 177.407 1.678 RESID 40 (E): CA 56.655 56.655 57.560 -0.905 RESID 40 (E): CB 30.830 30.830 30.987 -0.157 RESID 40 (E): H 8.423 8.423 8.377 0.046 RESID 41 (L): N 118.592 118.592 119.561 -0.969 RESID 41 (L): HA 4.375 4.375 4.747 -0.372 RESID 41 (L): C 177.414 177.414 177.934 -0.520 RESID 41 (L): CA 53.872 53.872 53.660 0.213 RESID 41 (L): CB 42.637 42.637 42.090 0.547 RESID 41 (L): H 7.588 7.588 7.862 -0.274 RESID 42 (A): N 119.305 119.305 125.001 -5.696 RESID 42 (A): HA 4.038 4.038 3.919 0.119 RESID 42 (A): C 177.989 177.989 177.510 0.479 RESID 42 (A): CA 55.064 55.064 55.045 0.019 RESID 42 (A): CB 19.532 19.532 18.637 0.895 RESID 42 (A): H 6.796 6.796 8.273 -1.477 RESID 43 (N): N 113.067 113.067 111.394 1.673 RESID 43 (N): HA 4.888 4.888 4.759 0.129 RESID 43 (N): C 175.178 175.178 175.549 -0.371 RESID 43 (N): CA 53.222 53.222 52.553 0.669 RESID 43 (N): CB 39.279 39.279 38.331 0.948 RESID 43 (N): H 9.156 9.156 8.590 0.566 RESID 44 (T): N 115.195 115.195 115.495 -0.300 RESID 44 (T): HA 4.147 4.147 4.509 -0.362 RESID 44 (T): C 173.309 173.309 174.267 -0.958 RESID 44 (T): CA 65.449 65.449 64.006 1.443 RESID 44 (T): CB 70.265 70.265 70.933 -0.669 RESID 44 (T): H 7.744 7.744 7.746 -0.002 RESID 45 (I): N 120.137 120.137 122.423 -2.286 RESID 45 (I): HA 4.218 4.218 4.225 -0.007 RESID 45 (I): C 175.119 175.119 175.260 -0.141 RESID 45 (I): CA 59.388 59.388 61.079 -1.691 RESID 45 (I): CB 37.743 37.743 39.222 -1.479 RESID 45 (I): H 7.406 7.406 7.481 -0.075 RESID 46 (K): N 125.269 125.269 127.408 -2.139 RESID 46 (K): HA 4.106 4.106 4.203 -0.097 RESID 46 (K): C 176.721 176.721 176.200 0.521 RESID 46 (K): CA 57.389 57.389 57.661 -0.272 RESID 46 (K): CB 32.862 32.862 32.421 0.441 RESID 46 (K): H 8.269 8.269 8.574 -0.305 RESID 47 (N): N 114.847 114.847 117.338 -2.491 RESID 47 (N): HA 4.559 4.559 4.404 0.155 RESID 47 (N): C 175.329 175.329 175.787 -0.458 RESID 47 (N): CA 54.228 54.228 54.325 -0.097 RESID 47 (N): CB 37.152 37.152 37.338 -0.186 RESID 47 (N): H 8.657 8.657 8.849 -0.192 RESID 48 (I): N 112.663 112.663 117.147 -4.484 RESID 48 (I): HA 3.890 3.890 3.844 0.046 RESID 48 (I): C 174.089 174.089 175.824 -1.735 RESID 48 (I): CA 61.354 61.354 61.608 -0.254 RESID 48 (I): CB 38.299 38.299 37.907 0.391 RESID 48 (I): H 7.080 7.080 7.459 -0.379 RESID 49 (K): N 114.781 114.781 116.270 -1.489 RESID 49 (K): HA 4.176 4.176 4.283 -0.107 RESID 49 (K): C 176.784 176.784 175.831 0.953 RESID 49 (K): CA 56.874 56.874 55.713 1.161 RESID 49 (K): CB 32.225 32.225 31.948 0.277 RESID 49 (K): H 7.637 7.637 8.068 -0.431 RESID 50 (D): N 120.943 120.943 122.422 -1.479 RESID 50 (D): HA 4.587 4.587 4.727 -0.140 RESID 50 (D): C 176.654 176.654 176.344 0.310 RESID 50 (D): CA 54.057 54.057 54.527 -0.470 RESID 50 (D): CB 41.804 41.804 42.546 -0.742 RESID 50 (D): H 7.822 7.822 8.214 -0.392 RESID 51 (K): N 125.872 125.872 126.142 -0.270 RESID 51 (K): HA 3.906 3.906 3.999 -0.093 RESID 51 (K): C 177.317 177.317 177.865 -0.548 RESID 51 (K): CA 59.535 59.535 59.082 0.453 RESID 51 (K): CB 32.695 32.695 32.336 0.360 RESID 51 (K): H 8.537 8.537 8.896 -0.359 RESID 52 (A): N 119.034 119.034 120.744 -1.710 RESID 52 (A): HA 4.217 4.217 4.159 0.058 RESID 52 (A): C 180.462 180.462 179.285 1.177 RESID 52 (A): CA 54.727 54.727 54.914 -0.187 RESID 52 (A): CB 18.621 18.621 18.062 0.559 RESID 52 (A): H 8.494 8.494 8.426 0.068 RESID 53 (V): N 119.033 119.033 120.311 -1.278 RESID 53 (V): HA 3.765 3.765 3.748 0.017 RESID 53 (V): C 178.089 178.089 177.903 0.186 RESID 53 (V): CA 65.786 65.786 66.303 -0.517 RESID 53 (V): CB 31.838 31.838 31.989 -0.151 RESID 53 (V): H 7.426 7.426 7.198 0.228 RESID 54 (I): N 118.447 118.447 120.255 -1.808 RESID 54 (I): HA 3.560 3.560 3.596 -0.036 RESID 54 (I): C 177.675 177.675 177.621 0.054 RESID 54 (I): CA 64.200 64.200 65.701 -1.501 RESID 54 (I): CB 36.602 36.602 37.396 -0.794 RESID 54 (I): H 7.529 7.529 8.572 -1.043 RESID 55 (D): N 118.421 118.421 120.389 -1.968 RESID 55 (D): HA 4.319 4.319 4.384 -0.065 RESID 55 (D): C 178.704 178.704 178.274 0.430 RESID 55 (D): CA 58.095 58.095 58.042 0.053 RESID 55 (D): CB 40.211 40.211 40.940 -0.729 RESID 55 (D): H 8.117 8.117 8.403 -0.286 RESID 56 (E): N 119.992 119.992 119.325 0.667 RESID 56 (E): HA 4.079 4.079 4.036 0.043 RESID 56 (E): C 179.945 179.945 179.571 0.374 RESID 56 (E): CA 59.549 59.549 59.323 0.226 RESID 56 (E): CB 29.686 29.686 29.467 0.219 RESID 56 (E): H 7.818 7.818 7.981 -0.163 RESID 57 (I): N 120.599 120.599 119.677 0.922 RESID 57 (I): HA 3.754 3.754 3.738 0.016 RESID 57 (I): C 178.258 178.258 178.020 0.238 RESID 57 (I): CA 65.137 65.137 64.940 0.197 RESID 57 (I): CB 37.785 37.785 38.202 -0.417 RESID 57 (I): H 8.473 8.473 7.794 0.679 RESID 58 (F): N 119.247 119.247 121.064 -1.817 RESID 58 (F): HA 3.672 3.672 4.067 -0.395 RESID 58 (F): C 176.228 176.228 177.360 -1.132 RESID 58 (F): CA 63.297 63.297 61.930 1.367 RESID 58 (F): CB 39.522 39.522 39.149 0.373 RESID 58 (F): H 8.743 8.743 8.792 -0.049 RESID 59 (Q): N 114.777 114.777 117.052 -2.275 RESID 59 (Q): HA 3.978 3.978 4.016 -0.038 RESID 59 (Q): C 178.635 178.635 178.241 0.394 RESID 59 (Q): CA 58.663 58.663 57.697 0.966 RESID 59 (Q): CB 28.556 28.556 28.036 0.520 RESID 59 (Q): H 8.242 8.242 8.833 -0.591 RESID 60 (G): N 104.007 104.007 104.490 -0.483 RESID 60 (G): C 175.522 175.522 175.403 0.119 RESID 60 (G): CA 46.312 46.312 46.027 0.285 RESID 60 (G): H 7.868 7.868 7.416 0.452 RESID 61 (L): N 117.402 117.402 118.034 -0.632 RESID 61 (L): HA 4.281 4.281 4.312 -0.031 RESID 61 (L): C 179.073 179.073 177.352 1.721 RESID 61 (L): CA 55.473 55.473 55.337 0.136 RESID 61 (L): CB 44.132 44.132 42.525 1.607 RESID 61 (L): H 7.740 7.740 7.198 0.542 RESID 62 (D): N 116.375 116.375 120.056 -3.681 RESID 62 (D): HA 4.548 4.548 4.517 0.031 RESID 62 (D): C 176.881 176.881 176.102 0.779 RESID 62 (D): CA 53.110 53.110 52.956 0.154 RESID 62 (D): CB 38.335 38.335 39.629 -1.294 RESID 62 (D): H 7.547 7.547 8.147 -0.600 RESID 63 (A): N 129.968 129.968 127.617 2.351 RESID 63 (A): HA 4.136 4.136 4.112 0.024 RESID 63 (A): C 178.577 178.577 178.624 -0.047 RESID 63 (A): CA 54.557 54.557 53.749 0.808 RESID 63 (A): CB 19.137 19.137 19.057 0.080 RESID 63 (A): H 8.109 8.109 8.415 -0.306 RESID 64 (N): N 111.009 111.009 114.155 -3.146 RESID 64 (N): HA 4.753 4.753 4.631 0.122 RESID 64 (N): C 174.635 174.635 174.641 -0.006 RESID 64 (N): CA 51.656 51.656 53.836 -2.180 RESID 64 (N): CB 36.949 36.949 38.967 -2.018 RESID 64 (N): H 7.812 7.812 7.929 -0.117 RESID 65 (Q): N 113.778 113.778 114.900 -1.122 RESID 65 (Q): HA 4.004 4.004 4.259 -0.255 RESID 65 (Q): C 175.030 175.030 174.986 0.044 RESID 65 (Q): CA 57.411 57.411 56.750 0.661 RESID 65 (Q): CB 26.515 26.515 26.553 -0.038 RESID 65 (Q): H 7.713 7.713 7.602 0.111 RESID 66 (D): N 117.958 117.958 120.329 -2.371 RESID 66 (D): HA 4.830 4.830 4.700 0.130 RESID 66 (D): C 177.234 177.234 176.536 0.698 RESID 66 (D): CA 52.870 52.870 54.124 -1.254 RESID 66 (D): CB 40.725 40.725 41.906 -1.181 RESID 66 (D): H 8.491 8.491 8.067 0.424 RESID 67 (E): N 115.206 115.206 116.963 -1.757 RESID 67 (E): HA 3.820 3.820 4.344 -0.524 RESID 67 (E): C 174.986 174.986 174.445 0.541 RESID 67 (E): CA 58.201 58.201 57.374 0.827 RESID 67 (E): CB 27.039 27.039 27.924 -0.885 RESID 67 (E): H 10.173 10.173 8.576 1.597 RESID 68 (Q): N 114.196 114.196 114.542 -0.346 RESID 68 (Q): HA 5.125 5.125 5.204 -0.079 RESID 68 (Q): C 174.434 174.434 174.122 0.312 RESID 68 (Q): CA 53.899 53.899 54.371 -0.472 RESID 68 (Q): CB 32.178 32.178 32.525 -0.347 RESID 68 (Q): H 7.995 7.995 7.898 0.097 RESID 69 (V): N 125.989 125.989 123.676 2.313 RESID 69 (V): C 176.103 176.103 175.114 0.989 RESID 69 (V): CA 61.147 61.147 61.054 0.093 RESID 69 (V): CB 33.276 33.276 33.282 -0.006 RESID 69 (V): H 10.127 10.127 9.158 0.969 RESID 70 (D): N 128.294 128.294 129.321 -1.027 RESID 70 (D): HA 4.892 4.892 4.519 0.373 RESID 70 (D): C 175.093 175.093 177.408 -2.315 RESID 70 (D): CA 52.619 52.619 54.184 -1.565 RESID 70 (D): CB 39.240 39.240 42.573 -3.333 RESID 70 (D): H 8.923 8.923 9.279 -0.356 RESID 71 (F): N 117.642 117.642 120.490 -2.848 RESID 71 (F): HA 3.190 3.190 4.133 -0.943 RESID 71 (F): C 176.226 176.226 177.993 -1.767 RESID 71 (F): CA 63.056 63.056 59.826 3.230 RESID 71 (F): CB 38.714 38.714 38.764 -0.050 RESID 71 (F): H 9.164 9.164 8.576 0.588 RESID 72 (Q): N 114.740 114.740 119.569 -4.829 RESID 72 (Q): HA 3.699 3.699 4.060 -0.361 RESID 72 (Q): C 179.845 179.845 177.825 2.020 RESID 72 (Q): CA 59.465 59.465 59.659 -0.194 RESID 72 (Q): CB 27.756 27.756 28.596 -0.840 RESID 72 (Q): H 7.792 7.792 9.306 -1.514 RESID 73 (E): N 120.553 120.553 119.588 0.965 RESID 73 (E): HA 4.045 4.045 4.141 -0.096 RESID 73 (E): C 179.372 179.372 179.069 0.303 RESID 73 (E): CA 58.743 58.743 58.864 -0.121 RESID 73 (E): CB 29.922 29.922 29.376 0.546 RESID 73 (E): H 8.583 8.583 8.526 0.057 RESID 74 (F): N 120.120 120.120 121.283 -1.163 RESID 74 (F): HA 3.900 3.900 4.328 -0.428 RESID 74 (F): C 176.640 176.640 176.537 0.103 RESID 74 (F): CA 60.448 60.448 60.769 -0.321 RESID 74 (F): CB 39.429 39.429 39.053 0.376 RESID 74 (F): H 8.711 8.711 8.829 -0.118 RESID 75 (I): N 120.081 120.081 120.135 -0.054 RESID 75 (I): HA 2.919 2.919 3.485 -0.566 RESID 75 (I): C 177.055 177.055 177.246 -0.191 RESID 75 (I): CA 65.937 65.937 65.086 0.851 RESID 75 (I): CB 36.768 36.768 37.800 -1.032 RESID 75 (I): H 7.569 7.569 7.756 -0.187 RESID 76 (S): N 112.918 112.918 115.733 -2.815 RESID 76 (S): HA 4.102 4.102 4.131 -0.029 RESID 76 (S): C 176.466 176.466 176.334 0.132 RESID 76 (S): CA 62.401 62.401 61.479 0.922 RESID 76 (S): CB 62.636 62.636 62.527 0.109 RESID 76 (S): H 7.311 7.311 7.988 -0.677 RESID 77 (L): N 121.419 121.419 124.032 -2.613 RESID 77 (L): HA 4.062 4.062 4.035 0.027 RESID 77 (L): C 177.621 177.621 177.922 -0.301 RESID 77 (L): CA 56.628 56.628 57.925 -1.297 RESID 77 (L): CB 40.382 40.382 41.312 -0.930 RESID 77 (L): H 7.248 7.248 7.422 -0.174 RESID 78 (V): N 118.776 118.776 117.899 0.877 RESID 78 (V): HA 3.034 3.034 3.429 -0.395 RESID 78 (V): C 176.890 176.890 177.632 -0.742 RESID 78 (V): CA 67.097 67.097 66.010 1.087 RESID 78 (V): CB 30.270 30.270 30.974 -0.704 RESID 78 (V): H 7.145 7.145 7.475 -0.330 RESID 79 (A): N 119.829 119.829 123.511 -3.682 RESID 79 (A): HA 3.863 3.863 3.962 -0.099 RESID 79 (A): C 179.511 179.511 179.646 -0.135 RESID 79 (A): CA 56.218 56.218 55.292 0.925 RESID 79 (A): CB 18.463 18.463 18.061 0.403 RESID 79 (A): H 8.040 8.040 7.439 0.601 RESID 80 (I): N 117.254 117.254 119.501 -2.247 RESID 80 (I): HA 3.635 3.635 3.674 -0.039 RESID 80 (I): C 178.887 178.887 177.965 0.922 RESID 80 (I): CA 65.287 65.287 63.857 1.430 RESID 80 (I): CB 38.870 38.870 37.424 1.446 RESID 80 (I): H 7.434 7.434 8.275 -0.841 RESID 81 (A): N 122.473 122.473 121.714 0.759 RESID 81 (A): HA 3.957 3.957 4.039 -0.082 RESID 81 (A): C 178.999 178.999 179.768 -0.769 RESID 81 (A): CA 54.892 54.892 54.887 0.005 RESID 81 (A): CB 19.157 19.157 18.433 0.724 RESID 81 (A): H 8.528 8.528 8.081 0.447 RESID 82 (L): N 118.533 118.533 118.957 -0.424 RESID 82 (L): HA 4.089 4.089 3.968 0.121 RESID 82 (L): C 178.607 178.607 179.077 -0.470 RESID 82 (L): CA 57.813 57.813 57.564 0.249 RESID 82 (L): CB 42.664 42.664 41.509 1.155 RESID 82 (L): H 8.959 8.959 8.450 0.509 RESID 83 (K): N 117.856 117.856 119.818 -1.962 RESID 83 (K): HA 4.062 4.062 4.051 0.011 RESID 83 (K): C 178.808 178.808 179.227 -0.419 RESID 83 (K): CA 60.462 60.462 58.464 1.998 RESID 83 (K): CB 32.416 32.416 31.678 0.738 RESID 83 (K): H 7.848 7.848 7.917 -0.069 RESID 84 (A): N 120.485 120.485 119.393 1.092 RESID 84 (A): HA 4.266 4.266 4.228 0.038 RESID 84 (A): C 179.515 179.515 179.356 0.159 RESID 84 (A): CA 54.766 54.766 54.561 0.205 RESID 84 (A): CB 18.367 18.367 18.249 0.118 RESID 84 (A): H 7.672 7.672 7.910 -0.238 RESID 85 (A): N 120.214 120.214 121.750 -1.536 RESID 85 (A): HA 4.145 4.145 4.124 0.021 RESID 85 (A): C 179.546 179.546 178.762 0.784 RESID 85 (A): CA 54.454 54.454 55.128 -0.674 RESID 85 (A): CB 18.272 18.272 18.796 -0.524 RESID 85 (A): H 8.378 8.378 7.761 0.617 RESID 86 (H): N 116.570 116.570 117.999 -1.429 RESID 86 (H): HA 4.061 4.061 4.525 -0.464 RESID 86 (H): C 176.156 176.156 176.711 -0.555 RESID 86 (H): CA 58.740 58.740 58.429 0.311 RESID 86 (H): CB 30.666 30.666 31.129 -0.463 RESID 86 (H): H 8.076 8.076 8.451 -0.375 RESID 87 (Y): N 118.553 118.553 119.500 -0.947 RESID 87 (Y): HA 4.260 4.260 4.425 -0.165 RESID 87 (Y): C 176.610 176.610 175.657 0.953 RESID 87 (Y): CA 59.697 59.697 56.899 2.798 RESID 87 (Y): CB 38.323 38.323 37.803 0.520 RESID 87 (Y): H 7.894 7.894 8.134 -0.240 RESID 88 (H): N 116.416 116.416 116.310 0.106 RESID 88 (H): HA 4.557 4.557 4.371 0.186 RESID 88 (H): C 175.523 175.523 175.328 0.195 RESID 88 (H): CA 56.819 56.819 57.136 -0.317 RESID 88 (H): CB 29.863 29.863 27.600 2.263 RESID 88 (H): H 7.939 7.939 8.009 -0.070 RESID 89 (T): N 111.235 111.235 115.227 -3.992 RESID 89 (T): HA 4.209 4.209 4.265 -0.056 RESID 89 (T): C 174.416 174.416 174.385 0.031 RESID 89 (T): CA 62.637 62.637 64.066 -1.429 RESID 89 (T): CB 69.854 69.854 70.382 -0.528 RESID 89 (T): H 7.695 7.695 8.162 -0.467 RESID 90 (H): N 120.273 120.273 116.587 3.686 RESID 90 (H): HA 4.583 4.583 4.715 -0.132 RESID 90 (H): C 174.189 174.189 174.021 0.168 RESID 90 (H): CA 56.108 56.108 55.508 0.600 RESID 90 (H): CB 29.837 29.837 28.557 1.280 RESID 90 (H): H 8.100 8.100 7.684 0.416 RESID 91 (K): N 122.167 122.167 122.449 -0.282 RESID 91 (K): HA 4.224 4.224 4.035 0.189 RESID 91 (K): C 175.189 175.189 175.991 -0.802 RESID 91 (K): CA 56.221 56.221 57.651 -1.430 RESID 91 (K): CB 33.029 33.029 32.805 0.224 RESID 91 (K): H 8.024 8.024 8.414 -0.390 N HA C CA CB H RESID 3 (K): -2.170 ----- ----- 3.744 -1.895 1.143 RESID 6 (E): ----- 0.171 2.541 0.535 0.498 ----- RESID 7 (H): 3.865 0.335 -0.230 1.756 0.275 0.350 RESID 8 (L): -4.899 -0.117 -0.546 1.007 -1.570 0.042 RESID 9 (E): -1.639 -0.292 -0.718 -0.030 -0.219 -0.330 RESID 10 (G): -2.031 ----- -0.460 0.016 ----- 0.438 RESID 11 (I): -2.498 -0.223 -0.766 2.766 -0.058 0.033 RESID 12 (V): -0.651 -0.129 -0.103 0.150 0.010 -0.427 RESID 13 (N): -0.759 -0.065 0.879 0.982 -0.477 0.588 RESID 14 (I): 0.771 ----- 0.013 -0.011 -0.636 0.082 RESID 15 (F): -1.652 ----- ----- 1.674 1.796 -0.177 RESID 16 (H): ----- 0.190 0.007 -0.902 -1.063 ----- RESID 17 (Q): 0.271 ----- 0.755 0.704 0.098 0.670 RESID 18 (Y): -4.681 ----- ----- 1.199 ----- -0.188 RESID 29 (S): ----- -0.306 -1.151 -0.085 0.252 ----- RESID 30 (K): 0.189 0.269 0.455 3.076 -2.449 0.486 RESID 31 (G): -2.292 ----- 1.081 -0.223 ----- 0.483 RESID 32 (E): -0.182 -0.153 0.067 0.425 2.156 -0.082 RESID 33 (L): -2.820 -0.125 -0.145 0.111 0.348 1.234 RESID 34 (K): -0.658 -0.001 0.129 0.835 -0.167 0.165 RESID 35 (Q): -0.706 0.347 -2.189 0.881 0.457 0.033 RESID 36 (L): -0.758 -1.049 0.438 1.608 -0.115 0.079 RESID 37 (L): -0.294 -0.296 -0.922 0.768 0.684 0.345 RESID 38 (T): -3.286 0.033 -0.079 0.268 0.519 -0.394 RESID 39 (K): -2.832 0.067 0.925 -0.317 -0.091 0.159 RESID 40 (E): -6.839 0.623 1.678 -0.905 -0.157 0.046 RESID 41 (L): -0.969 -0.372 -0.520 0.213 0.547 -0.274 RESID 42 (A): -5.696 0.119 0.479 0.019 0.895 -1.477 RESID 43 (N): 1.673 0.129 -0.371 0.669 0.948 0.566 RESID 44 (T): -0.300 -0.362 -0.958 1.443 -0.669 -0.002 RESID 45 (I): -2.286 -0.007 -0.141 -1.691 -1.479 -0.075 RESID 46 (K): -2.139 -0.097 0.521 -0.272 0.441 -0.305 RESID 47 (N): -2.491 0.155 -0.458 -0.097 -0.186 -0.192 RESID 48 (I): -4.484 0.046 -1.735 -0.254 0.391 -0.379 RESID 49 (K): -1.489 -0.107 0.953 1.161 0.277 -0.431 RESID 50 (D): -1.479 -0.140 0.310 -0.470 -0.742 -0.392 RESID 51 (K): -0.270 -0.093 -0.548 0.453 0.360 -0.359 RESID 52 (A): -1.710 0.058 1.177 -0.187 0.559 0.068 RESID 53 (V): -1.278 0.017 0.186 -0.517 -0.151 0.228 RESID 54 (I): -1.808 -0.036 0.054 -1.501 -0.794 -1.043 RESID 55 (D): -1.968 -0.065 0.430 0.053 -0.729 -0.286 RESID 56 (E): 0.667 0.043 0.374 0.226 0.219 -0.163 RESID 57 (I): 0.922 0.016 0.238 0.197 -0.417 0.679 RESID 58 (F): -1.817 -0.395 -1.132 1.367 0.373 -0.049 RESID 59 (Q): -2.275 -0.038 0.394 0.966 0.520 -0.591 RESID 60 (G): -0.483 ----- 0.119 0.285 ----- 0.452 RESID 61 (L): -0.632 -0.031 1.721 0.136 1.607 0.542 RESID 62 (D): -3.681 0.031 0.779 0.154 -1.294 -0.600 RESID 63 (A): 2.351 0.024 -0.047 0.808 0.080 -0.306 RESID 64 (N): -3.146 0.122 -0.006 -2.180 -2.018 -0.117 RESID 65 (Q): -1.122 -0.255 0.044 0.661 -0.038 0.111 RESID 66 (D): -2.371 0.130 0.698 -1.254 -1.181 0.424 RESID 67 (E): -1.757 -0.524 0.541 0.827 -0.885 1.597 RESID 68 (Q): -0.346 -0.079 0.312 -0.472 -0.347 0.097 RESID 69 (V): 2.313 ----- 0.989 0.093 -0.006 0.969 RESID 70 (D): -1.027 0.373 -2.315 -1.565 -3.333 -0.356 RESID 71 (F): -2.848 -0.943 -1.767 3.230 -0.050 0.588 RESID 72 (Q): -4.829 -0.361 2.020 -0.194 -0.840 -1.514 RESID 73 (E): 0.965 -0.096 0.303 -0.121 0.546 0.057 RESID 74 (F): -1.163 -0.428 0.103 -0.321 0.376 -0.118 RESID 75 (I): -0.054 -0.566 -0.191 0.851 -1.032 -0.187 RESID 76 (S): -2.815 -0.029 0.132 0.922 0.109 -0.677 RESID 77 (L): -2.613 0.027 -0.301 -1.297 -0.930 -0.174 RESID 78 (V): 0.877 -0.395 -0.742 1.087 -0.704 -0.330 RESID 79 (A): -3.682 -0.099 -0.135 0.925 0.403 0.601 RESID 80 (I): -2.247 -0.039 0.922 1.430 1.446 -0.841 RESID 81 (A): 0.759 -0.082 -0.769 0.005 0.724 0.447 RESID 82 (L): -0.424 0.121 -0.470 0.249 1.155 0.509 RESID 83 (K): -1.962 0.011 -0.419 1.998 0.738 -0.069 RESID 84 (A): 1.092 0.038 0.159 0.205 0.118 -0.238 RESID 85 (A): -1.536 0.021 0.784 -0.674 -0.524 0.617 RESID 86 (H): -1.429 -0.464 -0.555 0.311 -0.463 -0.375 RESID 87 (Y): -0.947 -0.165 0.953 2.798 0.520 -0.240 RESID 88 (H): 0.106 0.186 0.195 -0.317 2.263 -0.070 RESID 89 (T): -3.992 -0.056 0.031 -1.429 -0.528 -0.467 RESID 90 (H): 3.686 -0.132 0.168 0.600 1.280 0.416 RESID 91 (K): -0.282 0.189 -0.802 -1.430 0.224 -0.390 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 74 Average Difference: 1.338 +/- 1.973 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 75 Average Difference: 0.071 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 75 Average Difference: -0.049 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 78 Average Difference: -0.319 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 74 Average Difference: 0.079 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 74 Average Difference: -0.009 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.443 0.122 RESID 2 (T): C 174.673 174.673 174.637 0.036 RESID 2 (T): CA 61.576 61.576 61.652 -0.076 RESID 2 (T): CB 66.138 66.138 69.734 -3.596 RESID 3 (K): N 120.222 120.222 119.331 0.891 RESID 3 (K): CA 58.521 58.521 56.468 2.053 RESID 3 (K): CB 31.690 31.690 32.577 -0.887 RESID 3 (K): H 9.200 9.200 8.493 0.707 RESID 6 (E): HA 4.104 4.104 3.981 0.123 RESID 6 (E): C 180.470 180.470 177.941 2.529 RESID 6 (E): CA 59.835 59.835 59.014 0.821 RESID 6 (E): CB 29.651 29.651 29.325 0.327 RESID 7 (H): N 119.058 119.058 116.975 2.083 RESID 7 (H): HA 4.790 4.790 4.397 0.393 RESID 7 (H): C 177.658 177.658 178.177 -0.519 RESID 7 (H): CA 59.706 59.706 59.315 0.391 RESID 7 (H): CB 29.933 29.933 30.157 -0.224 RESID 7 (H): H 7.849 7.849 7.984 -0.135 RESID 8 (L): N 117.004 117.004 120.558 -3.554 RESID 8 (L): HA 4.082 4.082 4.095 -0.013 RESID 8 (L): C 178.343 178.343 179.030 -0.687 RESID 8 (L): CA 58.328 58.328 57.985 0.343 RESID 8 (L): CB 40.708 40.708 41.992 -1.284 RESID 8 (L): H 8.193 8.193 7.741 0.452 RESID 9 (E): N 117.814 117.814 118.487 -0.673 RESID 9 (E): HA 3.830 3.830 4.139 -0.309 RESID 9 (E): C 178.601 178.601 179.574 -0.973 RESID 9 (E): CA 59.424 59.424 59.828 -0.404 RESID 9 (E): CB 29.311 29.311 28.743 0.568 RESID 9 (E): H 8.360 8.360 8.057 0.303 RESID 10 (G): N 106.127 106.127 108.455 -2.328 RESID 10 (G): C 175.996 175.996 175.907 0.089 RESID 10 (G): CA 46.933 46.933 46.870 0.063 RESID 10 (G): H 7.946 7.946 7.647 0.299 RESID 11 (I): N 120.980 120.980 123.130 -2.150 RESID 11 (I): HA 3.649 3.649 3.891 -0.242 RESID 11 (I): C 177.411 177.411 178.029 -0.618 RESID 11 (I): CA 66.602 66.602 65.032 1.570 RESID 11 (I): CB 37.470 37.470 38.084 -0.614 RESID 11 (I): H 7.627 7.627 7.890 -0.263 RESID 12 (V): N 119.322 119.322 120.013 -0.691 RESID 12 (V): HA 3.536 3.536 3.919 -0.383 RESID 12 (V): C 178.052 178.052 178.219 -0.167 RESID 12 (V): CA 67.433 67.433 66.923 0.510 RESID 12 (V): CB 31.442 31.442 30.981 0.461 RESID 12 (V): H 7.785 7.785 8.340 -0.555 RESID 13 (N): N 117.258 117.258 118.404 -1.146 RESID 13 (N): HA 4.636 4.636 4.583 0.053 RESID 13 (N): C 178.709 178.709 177.950 0.759 RESID 13 (N): CA 56.426 56.426 56.303 0.123 RESID 13 (N): CB 38.158 38.158 38.661 -0.503 RESID 13 (N): H 8.801 8.801 8.077 0.724 RESID 14 (I): N 121.397 121.397 120.548 0.849 RESID 14 (I): C 177.379 177.379 177.621 -0.242 RESID 14 (I): CA 65.162 65.162 65.762 -0.600 RESID 14 (I): CB 37.368 37.368 37.988 -0.620 RESID 14 (I): H 8.354 8.354 8.210 0.144 RESID 15 (F): N 119.519 119.519 120.969 -1.450 RESID 15 (F): CA 63.141 63.141 61.251 1.890 RESID 15 (F): CB 40.761 40.761 38.208 2.553 RESID 15 (F): H 8.217 8.217 8.033 0.184 RESID 16 (H): HA 4.381 4.381 4.521 -0.140 RESID 16 (H): C 176.628 176.628 177.720 -1.092 RESID 16 (H): CA 57.904 57.904 59.138 -1.234 RESID 16 (H): CB 29.175 29.175 30.255 -1.080 RESID 17 (Q): N 118.990 118.990 118.589 0.401 RESID 17 (Q): C 177.654 177.654 177.107 0.547 RESID 17 (Q): CA 58.554 58.554 57.977 0.577 RESID 17 (Q): CB 28.563 28.563 28.557 0.006 RESID 17 (Q): H 8.271 8.271 7.779 0.492 RESID 18 (Y): N 113.437 113.437 115.954 -2.517 RESID 18 (Y): CA 60.686 60.686 59.570 1.116 RESID 18 (Y): H 7.295 7.295 7.530 -0.235 RESID 29 (S): HA 4.784 4.784 4.942 -0.158 RESID 29 (S): C 174.623 174.623 175.454 -0.831 RESID 29 (S): CA 57.281 57.281 57.051 0.230 RESID 29 (S): CB 65.512 65.512 65.129 0.383 RESID 30 (K): N 121.648 121.648 123.081 -1.433 RESID 30 (K): HA 3.474 3.474 3.501 -0.027 RESID 30 (K): C 178.587 178.587 178.523 0.064 RESID 30 (K): CA 61.548 61.548 59.028 2.520 RESID 30 (K): CB 29.092 29.092 31.598 -2.506 RESID 30 (K): H 9.160 9.160 8.642 0.518 RESID 31 (G): N 104.707 104.707 107.457 -2.750 RESID 31 (G): C 177.299 177.299 176.258 1.041 RESID 31 (G): CA 47.077 47.077 47.182 -0.105 RESID 31 (G): H 8.384 8.384 8.511 -0.127 RESID 32 (E): N 121.690 121.690 121.955 -0.265 RESID 32 (E): HA 4.134 4.134 4.301 -0.167 RESID 32 (E): C 178.989 178.989 178.964 0.025 RESID 32 (E): CA 59.293 59.293 58.535 0.758 RESID 32 (E): CB 31.281 31.281 29.343 1.938 RESID 32 (E): H 7.600 7.600 8.041 -0.441 RESID 33 (L): N 118.564 118.564 121.362 -2.798 RESID 33 (L): HA 4.100 4.100 4.158 -0.058 RESID 33 (L): C 178.219 178.219 177.973 0.246 RESID 33 (L): CA 57.834 57.834 57.966 -0.132 RESID 33 (L): CB 42.489 42.489 42.097 0.392 RESID 33 (L): H 8.849 8.849 7.425 1.424 RESID 34 (K): N 118.827 118.827 119.694 -0.867 RESID 34 (K): HA 3.793 3.793 3.785 0.008 RESID 34 (K): C 179.113 179.113 178.871 0.242 RESID 34 (K): CA 60.922 60.922 60.032 0.890 RESID 34 (K): CB 32.022 32.022 32.173 -0.151 RESID 34 (K): H 8.692 8.692 8.467 0.225 RESID 35 (Q): N 118.707 118.707 119.373 -0.666 RESID 35 (Q): HA 4.222 4.222 3.873 0.349 RESID 35 (Q): C 176.213 176.213 178.270 -2.057 RESID 35 (Q): CA 59.489 59.489 58.788 0.701 RESID 35 (Q): CB 28.259 28.259 28.575 -0.316 RESID 35 (Q): H 7.641 7.641 7.870 -0.229 RESID 36 (L): N 120.554 120.554 120.751 -0.197 RESID 36 (L): HA 2.783 2.783 3.278 -0.495 RESID 36 (L): C 179.360 179.360 178.894 0.466 RESID 36 (L): CA 59.798 59.798 57.766 2.032 RESID 36 (L): CB 41.857 41.857 41.880 -0.023 RESID 36 (L): H 7.820 7.820 7.473 0.347 RESID 37 (L): N 117.542 117.542 117.895 -0.353 RESID 37 (L): HA 3.689 3.689 3.950 -0.261 RESID 37 (L): C 178.394 178.394 179.372 -0.978 RESID 37 (L): CA 58.947 58.947 58.050 0.897 RESID 37 (L): CB 42.436 42.436 41.776 0.660 RESID 37 (L): H 9.069 9.069 8.627 0.442 RESID 38 (T): N 107.117 107.117 110.530 -3.413 RESID 38 (T): HA 4.177 4.177 3.918 0.259 RESID 38 (T): C 176.080 176.080 175.923 0.157 RESID 38 (T): CA 65.578 65.578 65.758 -0.180 RESID 38 (T): CB 69.186 69.186 68.835 0.351 RESID 38 (T): H 7.831 7.831 8.269 -0.438 RESID 39 (K): N 116.737 116.737 118.239 -1.502 RESID 39 (K): HA 4.427 4.427 4.324 0.103 RESID 39 (K): C 179.005 179.005 178.245 0.760 RESID 39 (K): CA 57.525 57.525 57.863 -0.338 RESID 39 (K): CB 33.416 33.416 32.848 0.568 RESID 39 (K): H 8.061 8.061 7.740 0.321 RESID 40 (E): N 111.150 111.150 118.007 -6.857 RESID 40 (E): HA 5.037 5.037 4.447 0.590 RESID 40 (E): C 179.085 179.085 177.498 1.587 RESID 40 (E): CA 56.655 56.655 57.290 -0.635 RESID 40 (E): CB 30.830 30.830 30.567 0.263 RESID 40 (E): H 8.423 8.423 8.384 0.039 RESID 41 (L): N 118.592 118.592 120.336 -1.744 RESID 41 (L): HA 4.375 4.375 4.559 -0.184 RESID 41 (L): C 177.414 177.414 178.080 -0.666 RESID 41 (L): CA 53.872 53.872 53.969 -0.097 RESID 41 (L): CB 42.637 42.637 41.379 1.258 RESID 41 (L): H 7.588 7.588 7.702 -0.114 RESID 42 (A): N 119.305 119.305 123.145 -3.840 RESID 42 (A): HA 4.038 4.038 4.043 -0.005 RESID 42 (A): C 177.989 177.989 177.684 0.305 RESID 42 (A): CA 55.064 55.064 54.303 0.761 RESID 42 (A): CB 19.532 19.532 18.539 0.993 RESID 42 (A): H 6.796 6.796 8.270 -1.474 RESID 43 (N): N 113.067 113.067 112.896 0.171 RESID 43 (N): HA 4.888 4.888 4.919 -0.031 RESID 43 (N): C 175.178 175.178 176.137 -0.959 RESID 43 (N): CA 53.222 53.222 53.883 -0.661 RESID 43 (N): CB 39.279 39.279 39.559 -0.280 RESID 43 (N): H 9.156 9.156 8.366 0.790 RESID 44 (T): N 115.195 115.195 115.417 -0.222 RESID 44 (T): HA 4.147 4.147 4.589 -0.442 RESID 44 (T): C 173.309 173.309 174.295 -0.986 RESID 44 (T): CA 65.449 65.449 63.962 1.487 RESID 44 (T): CB 70.265 70.265 70.861 -0.596 RESID 44 (T): H 7.744 7.744 7.628 0.116 RESID 45 (I): N 120.137 120.137 122.279 -2.142 RESID 45 (I): HA 4.218 4.218 4.114 0.104 RESID 45 (I): C 175.119 175.119 175.183 -0.064 RESID 45 (I): CA 59.388 59.388 61.351 -1.963 RESID 45 (I): CB 37.743 37.743 39.084 -1.341 RESID 45 (I): H 7.406 7.406 7.454 -0.048 RESID 46 (K): N 125.269 125.269 126.591 -1.322 RESID 46 (K): HA 4.106 4.106 3.917 0.189 RESID 46 (K): C 176.721 176.721 175.916 0.805 RESID 46 (K): CA 57.389 57.389 57.311 0.078 RESID 46 (K): CB 32.862 32.862 31.744 1.118 RESID 46 (K): H 8.269 8.269 8.311 -0.042 RESID 47 (N): N 114.847 114.847 117.936 -3.089 RESID 47 (N): HA 4.559 4.559 4.325 0.234 RESID 47 (N): C 175.329 175.329 175.643 -0.314 RESID 47 (N): CA 54.228 54.228 54.373 -0.145 RESID 47 (N): CB 37.152 37.152 37.173 -0.021 RESID 47 (N): H 8.657 8.657 8.788 -0.131 RESID 48 (I): N 112.663 112.663 117.233 -4.570 RESID 48 (I): HA 3.890 3.890 3.771 0.119 RESID 48 (I): C 174.089 174.089 175.495 -1.406 RESID 48 (I): CA 61.354 61.354 61.488 -0.134 RESID 48 (I): CB 38.299 38.299 37.839 0.460 RESID 48 (I): H 7.080 7.080 7.346 -0.266 RESID 49 (K): N 114.781 114.781 115.556 -0.775 RESID 49 (K): HA 4.176 4.176 4.260 -0.084 RESID 49 (K): C 176.784 176.784 175.735 1.049 RESID 49 (K): CA 56.874 56.874 55.667 1.207 RESID 49 (K): CB 32.225 32.225 32.120 0.105 RESID 49 (K): H 7.637 7.637 8.111 -0.474 RESID 50 (D): N 120.943 120.943 122.482 -1.539 RESID 50 (D): HA 4.587 4.587 4.723 -0.136 RESID 50 (D): C 176.654 176.654 176.136 0.518 RESID 50 (D): CA 54.057 54.057 54.794 -0.737 RESID 50 (D): CB 41.804 41.804 41.996 -0.192 RESID 50 (D): H 7.822 7.822 8.147 -0.325 RESID 51 (K): N 125.872 125.872 127.303 -1.431 RESID 51 (K): HA 3.906 3.906 3.917 -0.011 RESID 51 (K): C 177.317 177.317 177.881 -0.564 RESID 51 (K): CA 59.535 59.535 59.141 0.394 RESID 51 (K): CB 32.695 32.695 32.001 0.694 RESID 51 (K): H 8.537 8.537 8.861 -0.324 RESID 52 (A): N 119.034 119.034 121.271 -2.237 RESID 52 (A): HA 4.217 4.217 4.201 0.016 RESID 52 (A): C 180.462 180.462 179.583 0.879 RESID 52 (A): CA 54.727 54.727 54.849 -0.122 RESID 52 (A): CB 18.621 18.621 17.926 0.695 RESID 52 (A): H 8.494 8.494 8.326 0.168 RESID 53 (V): N 119.033 119.033 119.619 -0.586 RESID 53 (V): HA 3.765 3.765 4.004 -0.239 RESID 53 (V): C 178.089 178.089 178.499 -0.410 RESID 53 (V): CA 65.786 65.786 65.497 0.289 RESID 53 (V): CB 31.838 31.838 31.545 0.293 RESID 53 (V): H 7.426 7.426 7.194 0.232 RESID 54 (I): N 118.447 118.447 120.753 -2.306 RESID 54 (I): HA 3.560 3.560 3.589 -0.029 RESID 54 (I): C 177.675 177.675 177.768 -0.093 RESID 54 (I): CA 64.200 64.200 65.961 -1.761 RESID 54 (I): CB 36.602 36.602 37.213 -0.611 RESID 54 (I): H 7.529 7.529 8.711 -1.182 RESID 55 (D): N 118.421 118.421 120.445 -2.024 RESID 55 (D): HA 4.319 4.319 4.424 -0.105 RESID 55 (D): C 178.704 178.704 178.481 0.223 RESID 55 (D): CA 58.095 58.095 58.382 -0.287 RESID 55 (D): CB 40.211 40.211 40.856 -0.645 RESID 55 (D): H 8.117 8.117 8.218 -0.101 RESID 56 (E): N 119.992 119.992 119.964 0.028 RESID 56 (E): HA 4.079 4.079 3.997 0.082 RESID 56 (E): C 179.945 179.945 179.456 0.489 RESID 56 (E): CA 59.549 59.549 59.340 0.209 RESID 56 (E): CB 29.686 29.686 29.743 -0.057 RESID 56 (E): H 7.818 7.818 7.828 -0.010 RESID 57 (I): N 120.599 120.599 120.141 0.458 RESID 57 (I): HA 3.754 3.754 3.795 -0.041 RESID 57 (I): C 178.258 178.258 177.855 0.403 RESID 57 (I): CA 65.137 65.137 63.986 1.151 RESID 57 (I): CB 37.785 37.785 37.951 -0.166 RESID 57 (I): H 8.473 8.473 8.375 0.098 RESID 58 (F): N 119.247 119.247 120.359 -1.112 RESID 58 (F): HA 3.672 3.672 4.004 -0.332 RESID 58 (F): C 176.228 176.228 177.571 -1.343 RESID 58 (F): CA 63.297 63.297 62.151 1.146 RESID 58 (F): CB 39.522 39.522 39.222 0.300 RESID 58 (F): H 8.743 8.743 8.632 0.111 RESID 59 (Q): N 114.777 114.777 116.513 -1.736 RESID 59 (Q): HA 3.978 3.978 3.950 0.028 RESID 59 (Q): C 178.635 178.635 178.097 0.538 RESID 59 (Q): CA 58.663 58.663 58.470 0.193 RESID 59 (Q): CB 28.556 28.556 28.316 0.240 RESID 59 (Q): H 8.242 8.242 8.680 -0.438 RESID 60 (G): N 104.007 104.007 104.277 -0.270 RESID 60 (G): C 175.522 175.522 175.402 0.120 RESID 60 (G): CA 46.312 46.312 45.965 0.347 RESID 60 (G): H 7.868 7.868 7.426 0.442 RESID 61 (L): N 117.402 117.402 118.577 -1.175 RESID 61 (L): HA 4.281 4.281 4.260 0.021 RESID 61 (L): C 179.073 179.073 177.079 1.994 RESID 61 (L): CA 55.473 55.473 55.467 0.006 RESID 61 (L): CB 44.132 44.132 42.379 1.753 RESID 61 (L): H 7.740 7.740 7.119 0.621 RESID 62 (D): N 116.375 116.375 119.996 -3.621 RESID 62 (D): HA 4.548 4.548 4.338 0.210 RESID 62 (D): C 176.881 176.881 175.775 1.106 RESID 62 (D): CA 53.110 53.110 53.264 -0.154 RESID 62 (D): CB 38.335 38.335 39.730 -1.395 RESID 62 (D): H 7.547 7.547 8.196 -0.649 RESID 63 (A): N 129.968 129.968 127.349 2.619 RESID 63 (A): HA 4.136 4.136 4.135 0.001 RESID 63 (A): C 178.577 178.577 178.284 0.293 RESID 63 (A): CA 54.557 54.557 53.577 0.980 RESID 63 (A): CB 19.137 19.137 19.066 0.071 RESID 63 (A): H 8.109 8.109 8.282 -0.173 RESID 64 (N): N 111.009 111.009 116.396 -5.387 RESID 64 (N): HA 4.753 4.753 4.515 0.238 RESID 64 (N): C 174.635 174.635 175.483 -0.848 RESID 64 (N): CA 51.656 51.656 53.386 -1.730 RESID 64 (N): CB 36.949 36.949 38.641 -1.692 RESID 64 (N): H 7.812 7.812 7.943 -0.131 RESID 65 (Q): N 113.778 113.778 116.110 -2.332 RESID 65 (Q): HA 4.004 4.004 4.131 -0.127 RESID 65 (Q): C 175.030 175.030 174.999 0.031 RESID 65 (Q): CA 57.411 57.411 57.040 0.371 RESID 65 (Q): CB 26.515 26.515 26.080 0.435 RESID 65 (Q): H 7.713 7.713 7.889 -0.176 RESID 66 (D): N 117.958 117.958 119.665 -1.707 RESID 66 (D): HA 4.830 4.830 4.784 0.046 RESID 66 (D): C 177.234 177.234 174.911 2.323 RESID 66 (D): CA 52.870 52.870 53.354 -0.484 RESID 66 (D): CB 40.725 40.725 41.761 -1.036 RESID 66 (D): H 8.491 8.491 8.323 0.168 RESID 67 (E): N 115.206 115.206 118.816 -3.610 RESID 67 (E): HA 3.820 3.820 4.326 -0.506 RESID 67 (E): C 174.986 174.986 174.474 0.512 RESID 67 (E): CA 58.201 58.201 57.563 0.638 RESID 67 (E): CB 27.039 27.039 28.568 -1.529 RESID 67 (E): H 10.173 10.173 8.278 1.895 RESID 68 (Q): N 114.196 114.196 115.696 -1.500 RESID 68 (Q): HA 5.125 5.125 5.462 -0.337 RESID 68 (Q): C 174.434 174.434 174.498 -0.064 RESID 68 (Q): CA 53.899 53.899 53.973 -0.074 RESID 68 (Q): CB 32.178 32.178 32.002 0.176 RESID 68 (Q): H 7.995 7.995 9.043 -1.048 RESID 69 (V): N 125.989 125.989 124.583 1.406 RESID 69 (V): C 176.103 176.103 174.531 1.572 RESID 69 (V): CA 61.147 61.147 61.315 -0.168 RESID 69 (V): CB 33.276 33.276 32.779 0.497 RESID 69 (V): H 10.127 10.127 8.930 1.197 RESID 70 (D): N 128.294 128.294 128.963 -0.669 RESID 70 (D): HA 4.892 4.892 4.797 0.095 RESID 70 (D): C 175.093 175.093 177.458 -2.365 RESID 70 (D): CA 52.619 52.619 53.903 -1.284 RESID 70 (D): CB 39.240 39.240 42.698 -3.458 RESID 70 (D): H 8.923 8.923 8.169 0.754 RESID 71 (F): N 117.642 117.642 120.205 -2.563 RESID 71 (F): HA 3.190 3.190 4.000 -0.810 RESID 71 (F): C 176.226 176.226 177.759 -1.533 RESID 71 (F): CA 63.056 63.056 62.313 0.743 RESID 71 (F): CB 38.714 38.714 38.990 -0.276 RESID 71 (F): H 9.164 9.164 8.832 0.332 RESID 72 (Q): N 114.740 114.740 119.606 -4.866 RESID 72 (Q): HA 3.699 3.699 4.172 -0.473 RESID 72 (Q): C 179.845 179.845 177.899 1.946 RESID 72 (Q): CA 59.465 59.465 59.418 0.047 RESID 72 (Q): CB 27.756 27.756 28.041 -0.285 RESID 72 (Q): H 7.792 7.792 8.633 -0.841 RESID 73 (E): N 120.553 120.553 118.996 1.557 RESID 73 (E): HA 4.045 4.045 4.045 0.000 RESID 73 (E): C 179.372 179.372 178.956 0.416 RESID 73 (E): CA 58.743 58.743 58.843 -0.100 RESID 73 (E): CB 29.922 29.922 28.862 1.060 RESID 73 (E): H 8.583 8.583 8.512 0.071 RESID 74 (F): N 120.120 120.120 121.153 -1.033 RESID 74 (F): HA 3.900 3.900 4.068 -0.168 RESID 74 (F): C 176.640 176.640 177.075 -0.435 RESID 74 (F): CA 60.448 60.448 60.760 -0.312 RESID 74 (F): CB 39.429 39.429 38.580 0.850 RESID 74 (F): H 8.711 8.711 8.674 0.037 RESID 75 (I): N 120.081 120.081 119.687 0.394 RESID 75 (I): HA 2.919 2.919 3.367 -0.448 RESID 75 (I): C 177.055 177.055 177.516 -0.461 RESID 75 (I): CA 65.937 65.937 65.140 0.797 RESID 75 (I): CB 36.768 36.768 37.607 -0.839 RESID 75 (I): H 7.569 7.569 7.722 -0.153 RESID 76 (S): N 112.918 112.918 115.865 -2.947 RESID 76 (S): HA 4.102 4.102 4.059 0.043 RESID 76 (S): C 176.466 176.466 176.258 0.208 RESID 76 (S): CA 62.401 62.401 61.824 0.577 RESID 76 (S): CB 62.636 62.636 63.008 -0.372 RESID 76 (S): H 7.311 7.311 7.521 -0.210 RESID 77 (L): N 121.419 121.419 123.835 -2.416 RESID 77 (L): HA 4.062 4.062 3.958 0.104 RESID 77 (L): C 177.621 177.621 177.705 -0.084 RESID 77 (L): CA 56.628 56.628 58.029 -1.401 RESID 77 (L): CB 40.382 40.382 41.556 -1.174 RESID 77 (L): H 7.248 7.248 7.452 -0.204 RESID 78 (V): N 118.776 118.776 118.098 0.678 RESID 78 (V): HA 3.034 3.034 3.381 -0.347 RESID 78 (V): C 176.890 176.890 177.538 -0.648 RESID 78 (V): CA 67.097 67.097 66.358 0.740 RESID 78 (V): CB 30.270 30.270 30.776 -0.506 RESID 78 (V): H 7.145 7.145 7.534 -0.389 RESID 79 (A): N 119.829 119.829 123.841 -4.012 RESID 79 (A): HA 3.863 3.863 3.974 -0.111 RESID 79 (A): C 179.511 179.511 179.600 -0.089 RESID 79 (A): CA 56.218 56.218 55.361 0.857 RESID 79 (A): CB 18.463 18.463 18.057 0.406 RESID 79 (A): H 8.040 8.040 7.489 0.551 RESID 80 (I): N 117.254 117.254 119.457 -2.203 RESID 80 (I): HA 3.635 3.635 3.672 -0.037 RESID 80 (I): C 178.887 178.887 178.114 0.773 RESID 80 (I): CA 65.287 65.287 64.133 1.154 RESID 80 (I): CB 38.870 38.870 37.363 1.507 RESID 80 (I): H 7.434 7.434 8.201 -0.767 RESID 81 (A): N 122.473 122.473 122.195 0.278 RESID 81 (A): HA 3.957 3.957 4.019 -0.062 RESID 81 (A): C 178.999 178.999 179.700 -0.701 RESID 81 (A): CA 54.892 54.892 55.153 -0.261 RESID 81 (A): CB 19.157 19.157 18.501 0.656 RESID 81 (A): H 8.528 8.528 8.167 0.361 RESID 82 (L): N 118.533 118.533 118.964 -0.431 RESID 82 (L): HA 4.089 4.089 3.921 0.168 RESID 82 (L): C 178.607 178.607 179.192 -0.585 RESID 82 (L): CA 57.813 57.813 57.764 0.049 RESID 82 (L): CB 42.664 42.664 41.421 1.243 RESID 82 (L): H 8.959 8.959 8.600 0.359 RESID 83 (K): N 117.856 117.856 119.594 -1.738 RESID 83 (K): HA 4.062 4.062 4.101 -0.039 RESID 83 (K): C 178.808 178.808 179.350 -0.542 RESID 83 (K): CA 60.462 60.462 58.805 1.657 RESID 83 (K): CB 32.416 32.416 31.958 0.458 RESID 83 (K): H 7.848 7.848 8.149 -0.301 RESID 84 (A): N 120.485 120.485 119.992 0.493 RESID 84 (A): HA 4.266 4.266 4.203 0.063 RESID 84 (A): C 179.515 179.515 178.978 0.537 RESID 84 (A): CA 54.766 54.766 54.742 0.024 RESID 84 (A): CB 18.367 18.367 18.256 0.111 RESID 84 (A): H 7.672 7.672 8.116 -0.444 RESID 85 (A): N 120.214 120.214 122.280 -2.066 RESID 85 (A): HA 4.145 4.145 4.176 -0.031 RESID 85 (A): C 179.546 179.546 179.838 -0.292 RESID 85 (A): CA 54.454 54.454 54.505 -0.051 RESID 85 (A): CB 18.272 18.272 18.521 -0.249 RESID 85 (A): H 8.378 8.378 7.842 0.536 RESID 86 (H): N 116.570 116.570 118.536 -1.966 RESID 86 (H): HA 4.061 4.061 4.463 -0.402 RESID 86 (H): C 176.156 176.156 176.463 -0.307 RESID 86 (H): CA 58.740 58.740 58.636 0.104 RESID 86 (H): CB 30.666 30.666 31.017 -0.351 RESID 86 (H): H 8.076 8.076 8.215 -0.139 RESID 87 (Y): N 118.553 118.553 119.077 -0.524 RESID 87 (Y): HA 4.260 4.260 4.514 -0.254 RESID 87 (Y): C 176.610 176.610 175.778 0.832 RESID 87 (Y): CA 59.697 59.697 56.447 3.250 RESID 87 (Y): CB 38.323 38.323 37.904 0.419 RESID 87 (Y): H 7.894 7.894 8.186 -0.292 RESID 88 (H): N 116.416 116.416 121.285 -4.869 RESID 88 (H): HA 4.557 4.557 4.565 -0.008 RESID 88 (H): C 175.523 175.523 175.904 -0.381 RESID 88 (H): CA 56.819 56.819 57.359 -0.540 RESID 88 (H): CB 29.863 29.863 28.334 1.528 RESID 88 (H): H 7.939 7.939 8.265 -0.326 RESID 89 (T): N 111.235 111.235 113.583 -2.348 RESID 89 (T): HA 4.209 4.209 4.136 0.073 RESID 89 (T): C 174.416 174.416 173.186 1.230 RESID 89 (T): CA 62.637 62.637 61.927 0.710 RESID 89 (T): CB 69.854 69.854 68.571 1.283 RESID 89 (T): H 7.695 7.695 7.481 0.214 RESID 90 (H): N 120.273 120.273 115.980 4.293 RESID 90 (H): HA 4.583 4.583 4.138 0.445 RESID 90 (H): C 174.189 174.189 174.860 -0.671 RESID 90 (H): CA 56.108 56.108 55.845 0.263 RESID 90 (H): CB 29.837 29.837 28.414 1.423 RESID 90 (H): H 8.100 8.100 7.825 0.275 RESID 91 (K): N 122.167 122.167 121.090 1.077 RESID 91 (K): HA 4.224 4.224 4.220 0.004 RESID 91 (K): C 175.189 175.189 176.958 -1.769 RESID 91 (K): CA 56.221 56.221 58.758 -2.537 RESID 91 (K): CB 33.029 33.029 33.109 -0.080 RESID 91 (K): H 8.024 8.024 8.565 -0.541 N HA C CA CB H RESID 3 (K): 0.891 ----- ----- 2.053 -0.887 0.707 RESID 6 (E): ----- 0.123 2.529 0.821 0.327 ----- RESID 7 (H): 2.083 0.393 -0.519 0.391 -0.224 -0.135 RESID 8 (L): -3.554 -0.013 -0.687 0.343 -1.284 0.452 RESID 9 (E): -0.673 -0.309 -0.973 -0.404 0.568 0.303 RESID 10 (G): -2.328 ----- 0.089 0.063 ----- 0.299 RESID 11 (I): -2.150 -0.242 -0.618 1.570 -0.614 -0.263 RESID 12 (V): -0.691 -0.383 -0.167 0.510 0.461 -0.555 RESID 13 (N): -1.146 0.053 0.759 0.123 -0.503 0.724 RESID 14 (I): 0.849 ----- -0.242 -0.600 -0.620 0.144 RESID 15 (F): -1.450 ----- ----- 1.890 2.553 0.184 RESID 16 (H): ----- -0.140 -1.092 -1.234 -1.080 ----- RESID 17 (Q): 0.401 ----- 0.547 0.577 0.006 0.492 RESID 18 (Y): -2.517 ----- ----- 1.116 ----- -0.235 RESID 29 (S): ----- -0.158 -0.831 0.230 0.383 ----- RESID 30 (K): -1.433 -0.027 0.064 2.520 -2.506 0.518 RESID 31 (G): -2.750 ----- 1.041 -0.105 ----- -0.127 RESID 32 (E): -0.265 -0.167 0.025 0.758 1.938 -0.441 RESID 33 (L): -2.798 -0.058 0.246 -0.132 0.392 1.424 RESID 34 (K): -0.867 0.008 0.242 0.890 -0.151 0.225 RESID 35 (Q): -0.666 0.349 -2.057 0.701 -0.316 -0.229 RESID 36 (L): -0.197 -0.495 0.466 2.032 -0.023 0.347 RESID 37 (L): -0.353 -0.261 -0.978 0.897 0.660 0.442 RESID 38 (T): -3.413 0.259 0.157 -0.180 0.351 -0.438 RESID 39 (K): -1.502 0.103 0.760 -0.338 0.568 0.321 RESID 40 (E): -6.857 0.590 1.587 -0.635 0.263 0.039 RESID 41 (L): -1.744 -0.184 -0.666 -0.097 1.258 -0.114 RESID 42 (A): -3.840 -0.005 0.305 0.761 0.993 -1.474 RESID 43 (N): 0.171 -0.031 -0.959 -0.661 -0.280 0.790 RESID 44 (T): -0.222 -0.442 -0.986 1.487 -0.596 0.116 RESID 45 (I): -2.142 0.104 -0.064 -1.963 -1.341 -0.048 RESID 46 (K): -1.322 0.189 0.805 0.078 1.118 -0.042 RESID 47 (N): -3.089 0.234 -0.314 -0.145 -0.021 -0.131 RESID 48 (I): -4.570 0.119 -1.406 -0.134 0.460 -0.266 RESID 49 (K): -0.775 -0.084 1.049 1.207 0.105 -0.474 RESID 50 (D): -1.539 -0.136 0.518 -0.737 -0.192 -0.325 RESID 51 (K): -1.431 -0.011 -0.564 0.394 0.694 -0.324 RESID 52 (A): -2.237 0.016 0.879 -0.122 0.695 0.168 RESID 53 (V): -0.586 -0.239 -0.410 0.289 0.293 0.232 RESID 54 (I): -2.306 -0.029 -0.093 -1.761 -0.611 -1.182 RESID 55 (D): -2.024 -0.105 0.223 -0.287 -0.645 -0.101 RESID 56 (E): 0.028 0.082 0.489 0.209 -0.057 -0.010 RESID 57 (I): 0.458 -0.041 0.403 1.151 -0.166 0.098 RESID 58 (F): -1.112 -0.332 -1.343 1.146 0.300 0.111 RESID 59 (Q): -1.736 0.028 0.538 0.193 0.240 -0.438 RESID 60 (G): -0.270 ----- 0.120 0.347 ----- 0.442 RESID 61 (L): -1.175 0.021 1.994 0.006 1.753 0.621 RESID 62 (D): -3.621 0.210 1.106 -0.154 -1.395 -0.649 RESID 63 (A): 2.619 0.001 0.293 0.980 0.071 -0.173 RESID 64 (N): -5.387 0.238 -0.848 -1.730 -1.692 -0.131 RESID 65 (Q): -2.332 -0.127 0.031 0.371 0.435 -0.176 RESID 66 (D): -1.707 0.046 2.323 -0.484 -1.036 0.168 RESID 67 (E): -3.610 -0.506 0.512 0.638 -1.529 1.895 RESID 68 (Q): -1.500 -0.337 -0.064 -0.074 0.176 -1.048 RESID 69 (V): 1.406 ----- 1.572 -0.168 0.497 1.197 RESID 70 (D): -0.669 0.095 -2.365 -1.284 -3.458 0.754 RESID 71 (F): -2.563 -0.810 -1.533 0.743 -0.276 0.332 RESID 72 (Q): -4.866 -0.473 1.946 0.047 -0.285 -0.841 RESID 73 (E): 1.557 0.000 0.416 -0.100 1.060 0.071 RESID 74 (F): -1.033 -0.168 -0.435 -0.312 0.850 0.037 RESID 75 (I): 0.394 -0.448 -0.461 0.797 -0.839 -0.153 RESID 76 (S): -2.947 0.043 0.208 0.577 -0.372 -0.210 RESID 77 (L): -2.416 0.104 -0.084 -1.401 -1.174 -0.204 RESID 78 (V): 0.678 -0.347 -0.648 0.740 -0.506 -0.389 RESID 79 (A): -4.012 -0.111 -0.089 0.857 0.406 0.551 RESID 80 (I): -2.203 -0.037 0.773 1.154 1.507 -0.767 RESID 81 (A): 0.278 -0.062 -0.701 -0.261 0.656 0.361 RESID 82 (L): -0.431 0.168 -0.585 0.049 1.243 0.359 RESID 83 (K): -1.738 -0.039 -0.542 1.657 0.458 -0.301 RESID 84 (A): 0.493 0.063 0.537 0.024 0.111 -0.444 RESID 85 (A): -2.066 -0.031 -0.292 -0.051 -0.249 0.536 RESID 86 (H): -1.966 -0.402 -0.307 0.104 -0.351 -0.139 RESID 87 (Y): -0.524 -0.254 0.832 3.250 0.419 -0.292 RESID 88 (H): -4.869 -0.008 -0.381 -0.540 1.528 -0.326 RESID 89 (T): -2.348 0.073 1.230 0.710 1.283 0.214 RESID 90 (H): 4.293 0.445 -0.671 0.263 1.423 0.275 RESID 91 (K): 1.077 0.004 -1.769 -2.537 -0.080 -0.541 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 74 Average Difference: 1.390 +/- 1.895 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 75 Average Difference: 0.058 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 75 Average Difference: -0.012 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 78 Average Difference: -0.244 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 74 Average Difference: 0.006 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 74 Average Difference: -0.024 +/- 0.544 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.453 0.112 RESID 2 (T): C 174.673 174.673 174.753 -0.080 RESID 2 (T): CA 61.576 61.576 61.947 -0.371 RESID 2 (T): CB 66.138 66.138 69.576 -3.438 RESID 3 (K): N 120.222 120.222 121.101 -0.879 RESID 3 (K): CA 58.521 58.521 55.856 2.665 RESID 3 (K): CB 31.690 31.690 32.767 -1.077 RESID 3 (K): H 9.200 9.200 8.797 0.403 RESID 6 (E): HA 4.104 4.104 3.867 0.237 RESID 6 (E): C 180.470 180.470 177.982 2.488 RESID 6 (E): CA 59.835 59.835 59.069 0.766 RESID 6 (E): CB 29.651 29.651 29.517 0.134 RESID 7 (H): N 119.058 119.058 115.207 3.851 RESID 7 (H): HA 4.790 4.790 4.531 0.259 RESID 7 (H): C 177.658 177.658 178.018 -0.360 RESID 7 (H): CA 59.706 59.706 58.162 1.544 RESID 7 (H): CB 29.933 29.933 29.270 0.663 RESID 7 (H): H 7.849 7.849 7.456 0.393 RESID 8 (L): N 117.004 117.004 121.204 -4.200 RESID 8 (L): HA 4.082 4.082 4.232 -0.150 RESID 8 (L): C 178.343 178.343 179.022 -0.679 RESID 8 (L): CA 58.328 58.328 57.379 0.949 RESID 8 (L): CB 40.708 40.708 41.907 -1.199 RESID 8 (L): H 8.193 8.193 7.546 0.647 RESID 9 (E): N 117.814 117.814 118.534 -0.720 RESID 9 (E): HA 3.830 3.830 4.095 -0.265 RESID 9 (E): C 178.601 178.601 179.420 -0.819 RESID 9 (E): CA 59.424 59.424 59.622 -0.198 RESID 9 (E): CB 29.311 29.311 28.984 0.327 RESID 9 (E): H 8.360 8.360 8.710 -0.350 RESID 10 (G): N 106.127 106.127 108.704 -2.577 RESID 10 (G): C 175.996 175.996 176.360 -0.364 RESID 10 (G): CA 46.933 46.933 47.165 -0.232 RESID 10 (G): H 7.946 7.946 7.884 0.062 RESID 11 (I): N 120.980 120.980 123.356 -2.376 RESID 11 (I): HA 3.649 3.649 3.919 -0.270 RESID 11 (I): C 177.411 177.411 178.401 -0.990 RESID 11 (I): CA 66.602 66.602 63.945 2.657 RESID 11 (I): CB 37.470 37.470 37.402 0.068 RESID 11 (I): H 7.627 7.627 7.659 -0.032 RESID 12 (V): N 119.322 119.322 119.886 -0.564 RESID 12 (V): HA 3.536 3.536 3.768 -0.232 RESID 12 (V): C 178.052 178.052 178.130 -0.078 RESID 12 (V): CA 67.433 67.433 67.697 -0.264 RESID 12 (V): CB 31.442 31.442 31.496 -0.054 RESID 12 (V): H 7.785 7.785 8.376 -0.591 RESID 13 (N): N 117.258 117.258 118.292 -1.034 RESID 13 (N): HA 4.636 4.636 4.584 0.052 RESID 13 (N): C 178.709 178.709 177.725 0.984 RESID 13 (N): CA 56.426 56.426 56.478 -0.052 RESID 13 (N): CB 38.158 38.158 38.879 -0.721 RESID 13 (N): H 8.801 8.801 8.238 0.563 RESID 14 (I): N 121.397 121.397 120.322 1.075 RESID 14 (I): C 177.379 177.379 177.740 -0.361 RESID 14 (I): CA 65.162 65.162 63.495 1.667 RESID 14 (I): CB 37.368 37.368 36.633 0.735 RESID 14 (I): H 8.354 8.354 8.490 -0.136 RESID 15 (F): N 119.519 119.519 120.805 -1.286 RESID 15 (F): CA 63.141 63.141 61.579 1.562 RESID 15 (F): CB 40.761 40.761 38.446 2.315 RESID 15 (F): H 8.217 8.217 8.840 -0.623 RESID 16 (H): HA 4.381 4.381 4.074 0.307 RESID 16 (H): C 176.628 176.628 176.683 -0.055 RESID 16 (H): CA 57.904 57.904 59.222 -1.318 RESID 16 (H): CB 29.175 29.175 30.169 -0.994 RESID 17 (Q): N 118.990 118.990 117.638 1.352 RESID 17 (Q): C 177.654 177.654 177.351 0.303 RESID 17 (Q): CA 58.554 58.554 57.819 0.735 RESID 17 (Q): CB 28.563 28.563 29.000 -0.437 RESID 17 (Q): H 8.271 8.271 7.512 0.759 RESID 18 (Y): N 113.437 113.437 116.790 -3.353 RESID 18 (Y): CA 60.686 60.686 58.393 2.293 RESID 18 (Y): H 7.295 7.295 7.839 -0.544 RESID 29 (S): HA 4.784 4.784 5.128 -0.344 RESID 29 (S): C 174.623 174.623 175.429 -0.806 RESID 29 (S): CA 57.281 57.281 56.990 0.291 RESID 29 (S): CB 65.512 65.512 65.265 0.247 RESID 30 (K): N 121.648 121.648 121.576 0.072 RESID 30 (K): HA 3.474 3.474 3.650 -0.176 RESID 30 (K): C 178.587 178.587 178.229 0.358 RESID 30 (K): CA 61.548 61.548 58.738 2.810 RESID 30 (K): CB 29.092 29.092 31.558 -2.466 RESID 30 (K): H 9.160 9.160 8.654 0.506 RESID 31 (G): N 104.707 104.707 106.886 -2.179 RESID 31 (G): C 177.299 177.299 176.262 1.037 RESID 31 (G): CA 47.077 47.077 47.248 -0.171 RESID 31 (G): H 8.384 8.384 7.864 0.520 RESID 32 (E): N 121.690 121.690 122.337 -0.647 RESID 32 (E): HA 4.134 4.134 4.087 0.047 RESID 32 (E): C 178.989 178.989 179.100 -0.111 RESID 32 (E): CA 59.293 59.293 58.506 0.787 RESID 32 (E): CB 31.281 31.281 29.019 2.262 RESID 32 (E): H 7.600 7.600 7.701 -0.101 RESID 33 (L): N 118.564 118.564 121.581 -3.017 RESID 33 (L): HA 4.100 4.100 4.187 -0.087 RESID 33 (L): C 178.219 178.219 178.389 -0.170 RESID 33 (L): CA 57.834 57.834 58.152 -0.318 RESID 33 (L): CB 42.489 42.489 42.133 0.356 RESID 33 (L): H 8.849 8.849 7.627 1.222 RESID 34 (K): N 118.827 118.827 119.439 -0.612 RESID 34 (K): HA 3.793 3.793 3.758 0.035 RESID 34 (K): C 179.113 179.113 178.635 0.478 RESID 34 (K): CA 60.922 60.922 60.150 0.772 RESID 34 (K): CB 32.022 32.022 32.169 -0.147 RESID 34 (K): H 8.692 8.692 8.476 0.216 RESID 35 (Q): N 118.707 118.707 119.035 -0.328 RESID 35 (Q): HA 4.222 4.222 3.993 0.229 RESID 35 (Q): C 176.213 176.213 178.168 -1.955 RESID 35 (Q): CA 59.489 59.489 58.936 0.553 RESID 35 (Q): CB 28.259 28.259 28.673 -0.414 RESID 35 (Q): H 7.641 7.641 8.002 -0.361 RESID 36 (L): N 120.554 120.554 120.456 0.098 RESID 36 (L): HA 2.783 2.783 3.406 -0.623 RESID 36 (L): C 179.360 179.360 178.789 0.571 RESID 36 (L): CA 59.798 59.798 57.770 2.029 RESID 36 (L): CB 41.857 41.857 42.016 -0.159 RESID 36 (L): H 7.820 7.820 7.823 -0.003 RESID 37 (L): N 117.542 117.542 117.977 -0.435 RESID 37 (L): HA 3.689 3.689 3.859 -0.170 RESID 37 (L): C 178.394 178.394 179.383 -0.989 RESID 37 (L): CA 58.947 58.947 58.302 0.645 RESID 37 (L): CB 42.436 42.436 41.628 0.808 RESID 37 (L): H 9.069 9.069 8.590 0.479 RESID 38 (T): N 107.117 107.117 112.196 -5.079 RESID 38 (T): HA 4.177 4.177 4.070 0.107 RESID 38 (T): C 176.080 176.080 176.117 -0.037 RESID 38 (T): CA 65.578 65.578 65.677 -0.098 RESID 38 (T): CB 69.186 69.186 68.683 0.503 RESID 38 (T): H 7.831 7.831 8.416 -0.585 RESID 39 (K): N 116.737 116.737 118.310 -1.573 RESID 39 (K): HA 4.427 4.427 4.341 0.086 RESID 39 (K): C 179.005 179.005 178.084 0.921 RESID 39 (K): CA 57.525 57.525 57.842 -0.317 RESID 39 (K): CB 33.416 33.416 33.413 0.003 RESID 39 (K): H 8.061 8.061 7.611 0.450 RESID 40 (E): N 111.150 111.150 118.044 -6.894 RESID 40 (E): HA 5.037 5.037 4.396 0.641 RESID 40 (E): C 179.085 179.085 177.410 1.675 RESID 40 (E): CA 56.655 56.655 57.527 -0.872 RESID 40 (E): CB 30.830 30.830 30.895 -0.065 RESID 40 (E): H 8.423 8.423 8.324 0.099 RESID 41 (L): N 118.592 118.592 119.561 -0.969 RESID 41 (L): HA 4.375 4.375 4.592 -0.217 RESID 41 (L): C 177.414 177.414 178.084 -0.670 RESID 41 (L): CA 53.872 53.872 53.764 0.108 RESID 41 (L): CB 42.637 42.637 41.775 0.862 RESID 41 (L): H 7.588 7.588 8.003 -0.415 RESID 42 (A): N 119.305 119.305 123.896 -4.591 RESID 42 (A): HA 4.038 4.038 3.947 0.091 RESID 42 (A): C 177.989 177.989 177.809 0.180 RESID 42 (A): CA 55.064 55.064 54.702 0.362 RESID 42 (A): CB 19.532 19.532 18.664 0.868 RESID 42 (A): H 6.796 6.796 8.388 -1.592 RESID 43 (N): N 113.067 113.067 111.768 1.299 RESID 43 (N): HA 4.888 4.888 4.882 0.006 RESID 43 (N): C 175.178 175.178 175.376 -0.198 RESID 43 (N): CA 53.222 53.222 52.916 0.306 RESID 43 (N): CB 39.279 39.279 38.714 0.565 RESID 43 (N): H 9.156 9.156 8.576 0.580 RESID 44 (T): N 115.195 115.195 114.243 0.952 RESID 44 (T): HA 4.147 4.147 4.544 -0.397 RESID 44 (T): C 173.309 173.309 173.642 -0.333 RESID 44 (T): CA 65.449 65.449 63.393 2.056 RESID 44 (T): CB 70.265 70.265 71.179 -0.914 RESID 44 (T): H 7.744 7.744 7.903 -0.159 RESID 45 (I): N 120.137 120.137 122.700 -2.563 RESID 45 (I): HA 4.218 4.218 4.118 0.100 RESID 45 (I): C 175.119 175.119 175.328 -0.209 RESID 45 (I): CA 59.388 59.388 61.371 -1.983 RESID 45 (I): CB 37.743 37.743 39.134 -1.391 RESID 45 (I): H 7.406 7.406 7.489 -0.083 RESID 46 (K): N 125.269 125.269 127.738 -2.469 RESID 46 (K): HA 4.106 4.106 4.148 -0.042 RESID 46 (K): C 176.721 176.721 176.065 0.656 RESID 46 (K): CA 57.389 57.389 57.802 -0.413 RESID 46 (K): CB 32.862 32.862 32.221 0.641 RESID 46 (K): H 8.269 8.269 8.536 -0.267 RESID 47 (N): N 114.847 114.847 117.353 -2.506 RESID 47 (N): HA 4.559 4.559 4.390 0.169 RESID 47 (N): C 175.329 175.329 175.813 -0.484 RESID 47 (N): CA 54.228 54.228 54.134 0.094 RESID 47 (N): CB 37.152 37.152 37.031 0.121 RESID 47 (N): H 8.657 8.657 8.814 -0.157 RESID 48 (I): N 112.663 112.663 117.436 -4.773 RESID 48 (I): HA 3.890 3.890 3.805 0.085 RESID 48 (I): C 174.089 174.089 175.598 -1.509 RESID 48 (I): CA 61.354 61.354 61.960 -0.606 RESID 48 (I): CB 38.299 38.299 37.931 0.368 RESID 48 (I): H 7.080 7.080 7.535 -0.455 RESID 49 (K): N 114.781 114.781 115.942 -1.161 RESID 49 (K): HA 4.176 4.176 4.284 -0.108 RESID 49 (K): C 176.784 176.784 175.943 0.841 RESID 49 (K): CA 56.874 56.874 55.679 1.195 RESID 49 (K): CB 32.225 32.225 31.907 0.318 RESID 49 (K): H 7.637 7.637 7.933 -0.296 RESID 50 (D): N 120.943 120.943 122.543 -1.600 RESID 50 (D): HA 4.587 4.587 4.764 -0.177 RESID 50 (D): C 176.654 176.654 175.981 0.673 RESID 50 (D): CA 54.057 54.057 54.287 -0.230 RESID 50 (D): CB 41.804 41.804 42.608 -0.804 RESID 50 (D): H 7.822 7.822 8.170 -0.348 RESID 51 (K): N 125.872 125.872 127.982 -2.110 RESID 51 (K): HA 3.906 3.906 3.915 -0.009 RESID 51 (K): C 177.317 177.317 177.645 -0.328 RESID 51 (K): CA 59.535 59.535 59.220 0.315 RESID 51 (K): CB 32.695 32.695 32.208 0.487 RESID 51 (K): H 8.537 8.537 8.921 -0.384 RESID 52 (A): N 119.034 119.034 120.410 -1.376 RESID 52 (A): HA 4.217 4.217 4.124 0.093 RESID 52 (A): C 180.462 180.462 179.105 1.357 RESID 52 (A): CA 54.727 54.727 54.918 -0.191 RESID 52 (A): CB 18.621 18.621 17.921 0.700 RESID 52 (A): H 8.494 8.494 8.329 0.165 RESID 53 (V): N 119.033 119.033 119.532 -0.499 RESID 53 (V): HA 3.765 3.765 3.795 -0.030 RESID 53 (V): C 178.089 178.089 178.367 -0.278 RESID 53 (V): CA 65.786 65.786 65.626 0.160 RESID 53 (V): CB 31.838 31.838 31.614 0.224 RESID 53 (V): H 7.426 7.426 7.161 0.265 RESID 54 (I): N 118.447 118.447 120.794 -2.347 RESID 54 (I): HA 3.560 3.560 3.595 -0.035 RESID 54 (I): C 177.675 177.675 177.710 -0.035 RESID 54 (I): CA 64.200 64.200 66.075 -1.875 RESID 54 (I): CB 36.602 36.602 37.200 -0.598 RESID 54 (I): H 7.529 7.529 8.786 -1.257 RESID 55 (D): N 118.421 118.421 120.340 -1.919 RESID 55 (D): HA 4.319 4.319 4.477 -0.158 RESID 55 (D): C 178.704 178.704 178.932 -0.228 RESID 55 (D): CA 58.095 58.095 58.344 -0.249 RESID 55 (D): CB 40.211 40.211 40.664 -0.453 RESID 55 (D): H 8.117 8.117 8.410 -0.293 RESID 56 (E): N 119.992 119.992 120.143 -0.151 RESID 56 (E): HA 4.079 4.079 4.075 0.004 RESID 56 (E): C 179.945 179.945 179.507 0.438 RESID 56 (E): CA 59.549 59.549 59.283 0.265 RESID 56 (E): CB 29.686 29.686 29.473 0.213 RESID 56 (E): H 7.818 7.818 7.880 -0.062 RESID 57 (I): N 120.599 120.599 119.808 0.791 RESID 57 (I): HA 3.754 3.754 3.697 0.057 RESID 57 (I): C 178.258 178.258 178.167 0.091 RESID 57 (I): CA 65.137 65.137 65.187 -0.050 RESID 57 (I): CB 37.785 37.785 38.140 -0.355 RESID 57 (I): H 8.473 8.473 8.050 0.423 RESID 58 (F): N 119.247 119.247 120.340 -1.093 RESID 58 (F): HA 3.672 3.672 3.991 -0.319 RESID 58 (F): C 176.228 176.228 177.431 -1.203 RESID 58 (F): CA 63.297 63.297 62.064 1.233 RESID 58 (F): CB 39.522 39.522 39.086 0.436 RESID 58 (F): H 8.743 8.743 8.689 0.054 RESID 59 (Q): N 114.777 114.777 115.568 -0.791 RESID 59 (Q): HA 3.978 3.978 3.932 0.046 RESID 59 (Q): C 178.635 178.635 178.065 0.570 RESID 59 (Q): CA 58.663 58.663 58.105 0.558 RESID 59 (Q): CB 28.556 28.556 28.276 0.280 RESID 59 (Q): H 8.242 8.242 8.571 -0.329 RESID 60 (G): N 104.007 104.007 104.311 -0.304 RESID 60 (G): C 175.522 175.522 175.274 0.248 RESID 60 (G): CA 46.312 46.312 45.856 0.456 RESID 60 (G): H 7.868 7.868 7.576 0.292 RESID 61 (L): N 117.402 117.402 118.059 -0.657 RESID 61 (L): HA 4.281 4.281 4.420 -0.139 RESID 61 (L): C 179.073 179.073 177.454 1.619 RESID 61 (L): CA 55.473 55.473 55.168 0.305 RESID 61 (L): CB 44.132 44.132 42.865 1.266 RESID 61 (L): H 7.740 7.740 7.181 0.559 RESID 62 (D): N 116.375 116.375 120.251 -3.876 RESID 62 (D): HA 4.548 4.548 4.569 -0.021 RESID 62 (D): C 176.881 176.881 176.177 0.704 RESID 62 (D): CA 53.110 53.110 53.196 -0.086 RESID 62 (D): CB 38.335 38.335 39.523 -1.188 RESID 62 (D): H 7.547 7.547 8.199 -0.652 RESID 63 (A): N 129.968 129.968 127.426 2.542 RESID 63 (A): HA 4.136 4.136 4.168 -0.031 RESID 63 (A): C 178.577 178.577 178.532 0.045 RESID 63 (A): CA 54.557 54.557 53.517 1.040 RESID 63 (A): CB 19.137 19.137 19.203 -0.066 RESID 63 (A): H 8.109 8.109 8.514 -0.405 RESID 64 (N): N 111.009 111.009 114.837 -3.828 RESID 64 (N): HA 4.753 4.753 4.635 0.118 RESID 64 (N): C 174.635 174.635 174.992 -0.357 RESID 64 (N): CA 51.656 51.656 53.861 -2.205 RESID 64 (N): CB 36.949 36.949 39.116 -2.167 RESID 64 (N): H 7.812 7.812 7.805 0.007 RESID 65 (Q): N 113.778 113.778 114.151 -0.373 RESID 65 (Q): HA 4.004 4.004 4.291 -0.287 RESID 65 (Q): C 175.030 175.030 174.789 0.241 RESID 65 (Q): CA 57.411 57.411 56.927 0.484 RESID 65 (Q): CB 26.515 26.515 26.081 0.434 RESID 65 (Q): H 7.713 7.713 8.239 -0.526 RESID 66 (D): N 117.958 117.958 119.444 -1.486 RESID 66 (D): HA 4.830 4.830 4.734 0.096 RESID 66 (D): C 177.234 177.234 175.899 1.335 RESID 66 (D): CA 52.870 52.870 54.141 -1.271 RESID 66 (D): CB 40.725 40.725 41.576 -0.851 RESID 66 (D): H 8.491 8.491 8.148 0.343 RESID 67 (E): N 115.206 115.206 117.250 -2.044 RESID 67 (E): HA 3.820 3.820 4.255 -0.435 RESID 67 (E): C 174.986 174.986 174.579 0.407 RESID 67 (E): CA 58.201 58.201 57.732 0.469 RESID 67 (E): CB 27.039 27.039 29.208 -2.169 RESID 67 (E): H 10.173 10.173 8.398 1.775 RESID 68 (Q): N 114.196 114.196 115.919 -1.723 RESID 68 (Q): HA 5.125 5.125 5.013 0.112 RESID 68 (Q): C 174.434 174.434 175.242 -0.808 RESID 68 (Q): CA 53.899 53.899 54.391 -0.492 RESID 68 (Q): CB 32.178 32.178 32.322 -0.144 RESID 68 (Q): H 7.995 7.995 7.645 0.350 RESID 69 (V): N 125.989 125.989 126.746 -0.757 RESID 69 (V): C 176.103 176.103 175.367 0.736 RESID 69 (V): CA 61.147 61.147 63.214 -2.067 RESID 69 (V): CB 33.276 33.276 31.491 1.785 RESID 69 (V): H 10.127 10.127 8.379 1.748 RESID 70 (D): N 128.294 128.294 127.841 0.453 RESID 70 (D): HA 4.892 4.892 4.313 0.579 RESID 70 (D): C 175.093 175.093 177.393 -2.300 RESID 70 (D): CA 52.619 52.619 53.354 -0.735 RESID 70 (D): CB 39.240 39.240 42.976 -3.736 RESID 70 (D): H 8.923 8.923 8.686 0.237 RESID 71 (F): N 117.642 117.642 119.741 -2.099 RESID 71 (F): HA 3.190 3.190 3.930 -0.740 RESID 71 (F): C 176.226 176.226 177.654 -1.428 RESID 71 (F): CA 63.056 63.056 61.676 1.380 RESID 71 (F): CB 38.714 38.714 39.069 -0.355 RESID 71 (F): H 9.164 9.164 8.338 0.826 RESID 72 (Q): N 114.740 114.740 118.527 -3.787 RESID 72 (Q): HA 3.699 3.699 4.072 -0.373 RESID 72 (Q): C 179.845 179.845 177.994 1.851 RESID 72 (Q): CA 59.465 59.465 59.195 0.270 RESID 72 (Q): CB 27.756 27.756 28.635 -0.879 RESID 72 (Q): H 7.792 7.792 9.106 -1.314 RESID 73 (E): N 120.553 120.553 120.445 0.108 RESID 73 (E): HA 4.045 4.045 4.055 -0.010 RESID 73 (E): C 179.372 179.372 178.915 0.457 RESID 73 (E): CA 58.743 58.743 58.692 0.051 RESID 73 (E): CB 29.922 29.922 29.460 0.462 RESID 73 (E): H 8.583 8.583 7.995 0.588 RESID 74 (F): N 120.120 120.120 121.068 -0.948 RESID 74 (F): HA 3.900 3.900 4.203 -0.303 RESID 74 (F): C 176.640 176.640 176.624 0.016 RESID 74 (F): CA 60.448 60.448 60.624 -0.176 RESID 74 (F): CB 39.429 39.429 38.708 0.721 RESID 74 (F): H 8.711 8.711 8.507 0.204 RESID 75 (I): N 120.081 120.081 120.663 -0.582 RESID 75 (I): HA 2.919 2.919 3.529 -0.610 RESID 75 (I): C 177.055 177.055 177.191 -0.136 RESID 75 (I): CA 65.937 65.937 64.977 0.960 RESID 75 (I): CB 36.768 36.768 37.791 -1.023 RESID 75 (I): H 7.569 7.569 7.629 -0.060 RESID 76 (S): N 112.918 112.918 115.393 -2.475 RESID 76 (S): HA 4.102 4.102 4.135 -0.033 RESID 76 (S): C 176.466 176.466 176.452 0.014 RESID 76 (S): CA 62.401 62.401 61.445 0.956 RESID 76 (S): CB 62.636 62.636 62.523 0.114 RESID 76 (S): H 7.311 7.311 7.731 -0.420 RESID 77 (L): N 121.419 121.419 123.318 -1.899 RESID 77 (L): HA 4.062 4.062 3.997 0.065 RESID 77 (L): C 177.621 177.621 178.027 -0.406 RESID 77 (L): CA 56.628 56.628 57.835 -1.207 RESID 77 (L): CB 40.382 40.382 41.124 -0.742 RESID 77 (L): H 7.248 7.248 7.331 -0.083 RESID 78 (V): N 118.776 118.776 117.842 0.934 RESID 78 (V): HA 3.034 3.034 3.497 -0.463 RESID 78 (V): C 176.890 176.890 177.908 -1.018 RESID 78 (V): CA 67.097 67.097 65.784 1.313 RESID 78 (V): CB 30.270 30.270 30.124 0.146 RESID 78 (V): H 7.145 7.145 7.578 -0.433 RESID 79 (A): N 119.829 119.829 123.942 -4.113 RESID 79 (A): HA 3.863 3.863 3.948 -0.085 RESID 79 (A): C 179.511 179.511 179.758 -0.247 RESID 79 (A): CA 56.218 56.218 55.413 0.805 RESID 79 (A): CB 18.463 18.463 18.038 0.425 RESID 79 (A): H 8.040 8.040 7.449 0.591 RESID 80 (I): N 117.254 117.254 119.206 -1.952 RESID 80 (I): HA 3.635 3.635 3.674 -0.039 RESID 80 (I): C 178.887 178.887 178.159 0.728 RESID 80 (I): CA 65.287 65.287 64.075 1.212 RESID 80 (I): CB 38.870 38.870 37.367 1.503 RESID 80 (I): H 7.434 7.434 8.244 -0.810 RESID 81 (A): N 122.473 122.473 121.525 0.948 RESID 81 (A): HA 3.957 3.957 4.024 -0.067 RESID 81 (A): C 178.999 178.999 179.757 -0.758 RESID 81 (A): CA 54.892 54.892 54.885 0.007 RESID 81 (A): CB 19.157 19.157 18.477 0.679 RESID 81 (A): H 8.528 8.528 7.998 0.530 RESID 82 (L): N 118.533 118.533 119.134 -0.601 RESID 82 (L): HA 4.089 4.089 3.925 0.164 RESID 82 (L): C 178.607 178.607 179.052 -0.445 RESID 82 (L): CA 57.813 57.813 57.906 -0.093 RESID 82 (L): CB 42.664 42.664 41.712 0.952 RESID 82 (L): H 8.959 8.959 8.586 0.373 RESID 83 (K): N 117.856 117.856 118.409 -0.553 RESID 83 (K): HA 4.062 4.062 4.158 -0.096 RESID 83 (K): C 178.808 178.808 179.217 -0.409 RESID 83 (K): CA 60.462 60.462 59.170 1.292 RESID 83 (K): CB 32.416 32.416 32.458 -0.042 RESID 83 (K): H 7.848 7.848 7.786 0.062 RESID 84 (A): N 120.485 120.485 121.221 -0.736 RESID 84 (A): HA 4.266 4.266 4.166 0.100 RESID 84 (A): C 179.515 179.515 178.837 0.678 RESID 84 (A): CA 54.766 54.766 54.583 0.183 RESID 84 (A): CB 18.367 18.367 18.326 0.041 RESID 84 (A): H 7.672 7.672 7.928 -0.256 RESID 85 (A): N 120.214 120.214 120.937 -0.723 RESID 85 (A): HA 4.145 4.145 4.099 0.046 RESID 85 (A): C 179.546 179.546 178.586 0.960 RESID 85 (A): CA 54.454 54.454 55.150 -0.696 RESID 85 (A): CB 18.272 18.272 18.665 -0.393 RESID 85 (A): H 8.378 8.378 7.622 0.756 RESID 86 (H): N 116.570 116.570 117.967 -1.397 RESID 86 (H): HA 4.061 4.061 4.506 -0.445 RESID 86 (H): C 176.156 176.156 176.340 -0.184 RESID 86 (H): CA 58.740 58.740 58.746 -0.006 RESID 86 (H): CB 30.666 30.666 31.121 -0.455 RESID 86 (H): H 8.076 8.076 8.171 -0.095 RESID 87 (Y): N 118.553 118.553 119.857 -1.304 RESID 87 (Y): HA 4.260 4.260 4.345 -0.085 RESID 87 (Y): C 176.610 176.610 175.070 1.540 RESID 87 (Y): CA 59.697 59.697 55.610 4.087 RESID 87 (Y): CB 38.323 38.323 37.128 1.195 RESID 87 (Y): H 7.894 7.894 7.935 -0.041 RESID 88 (H): N 116.416 116.416 113.960 2.456 RESID 88 (H): HA 4.557 4.557 4.419 0.138 RESID 88 (H): C 175.523 175.523 175.117 0.406 RESID 88 (H): CA 56.819 56.819 57.081 -0.262 RESID 88 (H): CB 29.863 29.863 27.610 2.253 RESID 88 (H): H 7.939 7.939 7.801 0.138 RESID 89 (T): N 111.235 111.235 114.641 -3.406 RESID 89 (T): HA 4.209 4.209 4.245 -0.036 RESID 89 (T): C 174.416 174.416 174.234 0.182 RESID 89 (T): CA 62.637 62.637 63.192 -0.555 RESID 89 (T): CB 69.854 69.854 70.065 -0.211 RESID 89 (T): H 7.695 7.695 7.894 -0.199 RESID 90 (H): N 120.273 120.273 114.471 5.802 RESID 90 (H): HA 4.583 4.583 4.508 0.075 RESID 90 (H): C 174.189 174.189 173.365 0.824 RESID 90 (H): CA 56.108 56.108 55.720 0.388 RESID 90 (H): CB 29.837 29.837 28.741 1.095 RESID 90 (H): H 8.100 8.100 7.401 0.699 RESID 91 (K): N 122.167 122.167 122.762 -0.595 RESID 91 (K): HA 4.224 4.224 3.993 0.231 RESID 91 (K): C 175.189 175.189 175.838 -0.649 RESID 91 (K): CA 56.221 56.221 58.706 -2.485 RESID 91 (K): CB 33.029 33.029 32.841 0.188 RESID 91 (K): H 8.024 8.024 8.552 -0.528 N HA C CA CB H RESID 3 (K): -0.879 ----- ----- 2.665 -1.077 0.403 RESID 6 (E): ----- 0.237 2.488 0.766 0.134 ----- RESID 7 (H): 3.851 0.259 -0.360 1.544 0.663 0.393 RESID 8 (L): -4.200 -0.150 -0.679 0.949 -1.199 0.647 RESID 9 (E): -0.720 -0.265 -0.819 -0.198 0.327 -0.350 RESID 10 (G): -2.577 ----- -0.364 -0.232 ----- 0.062 RESID 11 (I): -2.376 -0.270 -0.990 2.657 0.068 -0.032 RESID 12 (V): -0.564 -0.232 -0.078 -0.264 -0.054 -0.591 RESID 13 (N): -1.034 0.052 0.984 -0.052 -0.721 0.563 RESID 14 (I): 1.075 ----- -0.361 1.667 0.735 -0.136 RESID 15 (F): -1.286 ----- ----- 1.562 2.315 -0.623 RESID 16 (H): ----- 0.307 -0.055 -1.318 -0.994 ----- RESID 17 (Q): 1.352 ----- 0.303 0.735 -0.437 0.759 RESID 18 (Y): -3.353 ----- ----- 2.293 ----- -0.544 RESID 29 (S): ----- -0.344 -0.806 0.291 0.247 ----- RESID 30 (K): 0.072 -0.176 0.358 2.810 -2.466 0.506 RESID 31 (G): -2.179 ----- 1.037 -0.171 ----- 0.520 RESID 32 (E): -0.647 0.047 -0.111 0.787 2.262 -0.101 RESID 33 (L): -3.017 -0.087 -0.170 -0.318 0.356 1.222 RESID 34 (K): -0.612 0.035 0.478 0.772 -0.147 0.216 RESID 35 (Q): -0.328 0.229 -1.955 0.553 -0.414 -0.361 RESID 36 (L): 0.098 -0.623 0.571 2.029 -0.159 -0.003 RESID 37 (L): -0.435 -0.170 -0.989 0.645 0.808 0.479 RESID 38 (T): -5.079 0.107 -0.037 -0.098 0.503 -0.585 RESID 39 (K): -1.573 0.086 0.921 -0.317 0.003 0.450 RESID 40 (E): -6.894 0.641 1.675 -0.872 -0.065 0.099 RESID 41 (L): -0.969 -0.217 -0.670 0.108 0.862 -0.415 RESID 42 (A): -4.591 0.091 0.180 0.362 0.868 -1.592 RESID 43 (N): 1.299 0.006 -0.198 0.306 0.565 0.580 RESID 44 (T): 0.952 -0.397 -0.333 2.056 -0.914 -0.159 RESID 45 (I): -2.563 0.100 -0.209 -1.983 -1.391 -0.083 RESID 46 (K): -2.469 -0.042 0.656 -0.413 0.641 -0.267 RESID 47 (N): -2.506 0.169 -0.484 0.094 0.121 -0.157 RESID 48 (I): -4.773 0.085 -1.509 -0.606 0.368 -0.455 RESID 49 (K): -1.161 -0.108 0.841 1.195 0.318 -0.296 RESID 50 (D): -1.600 -0.177 0.673 -0.230 -0.804 -0.348 RESID 51 (K): -2.110 -0.009 -0.328 0.315 0.487 -0.384 RESID 52 (A): -1.376 0.093 1.357 -0.191 0.700 0.165 RESID 53 (V): -0.499 -0.030 -0.278 0.160 0.224 0.265 RESID 54 (I): -2.347 -0.035 -0.035 -1.875 -0.598 -1.257 RESID 55 (D): -1.919 -0.158 -0.228 -0.249 -0.453 -0.293 RESID 56 (E): -0.151 0.004 0.438 0.265 0.213 -0.062 RESID 57 (I): 0.791 0.057 0.091 -0.050 -0.355 0.423 RESID 58 (F): -1.093 -0.319 -1.203 1.233 0.436 0.054 RESID 59 (Q): -0.791 0.046 0.570 0.558 0.280 -0.329 RESID 60 (G): -0.304 ----- 0.248 0.456 ----- 0.292 RESID 61 (L): -0.657 -0.139 1.619 0.305 1.266 0.559 RESID 62 (D): -3.876 -0.021 0.704 -0.086 -1.188 -0.652 RESID 63 (A): 2.542 -0.031 0.045 1.040 -0.066 -0.405 RESID 64 (N): -3.828 0.118 -0.357 -2.205 -2.167 0.007 RESID 65 (Q): -0.373 -0.287 0.241 0.484 0.434 -0.526 RESID 66 (D): -1.486 0.096 1.335 -1.271 -0.851 0.343 RESID 67 (E): -2.044 -0.435 0.407 0.469 -2.169 1.775 RESID 68 (Q): -1.723 0.112 -0.808 -0.492 -0.144 0.350 RESID 69 (V): -0.757 ----- 0.736 -2.067 1.785 1.748 RESID 70 (D): 0.453 0.579 -2.300 -0.735 -3.736 0.237 RESID 71 (F): -2.099 -0.740 -1.428 1.380 -0.355 0.826 RESID 72 (Q): -3.787 -0.373 1.851 0.270 -0.879 -1.314 RESID 73 (E): 0.108 -0.010 0.457 0.051 0.462 0.588 RESID 74 (F): -0.948 -0.303 0.016 -0.176 0.721 0.204 RESID 75 (I): -0.582 -0.610 -0.136 0.960 -1.023 -0.060 RESID 76 (S): -2.475 -0.033 0.014 0.956 0.114 -0.420 RESID 77 (L): -1.899 0.065 -0.406 -1.207 -0.742 -0.083 RESID 78 (V): 0.934 -0.463 -1.018 1.313 0.146 -0.433 RESID 79 (A): -4.113 -0.085 -0.247 0.805 0.425 0.591 RESID 80 (I): -1.952 -0.039 0.728 1.212 1.503 -0.810 RESID 81 (A): 0.948 -0.067 -0.758 0.007 0.679 0.530 RESID 82 (L): -0.601 0.164 -0.445 -0.093 0.952 0.373 RESID 83 (K): -0.553 -0.096 -0.409 1.292 -0.042 0.062 RESID 84 (A): -0.736 0.100 0.678 0.183 0.041 -0.256 RESID 85 (A): -0.723 0.046 0.960 -0.696 -0.393 0.756 RESID 86 (H): -1.397 -0.445 -0.184 -0.006 -0.455 -0.095 RESID 87 (Y): -1.304 -0.085 1.540 4.087 1.195 -0.041 RESID 88 (H): 2.456 0.138 0.406 -0.262 2.253 0.138 RESID 89 (T): -3.406 -0.036 0.182 -0.555 -0.211 -0.199 RESID 90 (H): 5.802 0.075 0.824 0.388 1.095 0.699 RESID 91 (K): -0.595 0.231 -0.649 -2.485 0.188 -0.528 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 74 Average Difference: 1.191 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 75 Average Difference: 0.055 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 75 Average Difference: -0.055 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 78 Average Difference: -0.293 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 74 Average Difference: 0.032 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 74 Average Difference: -0.036 +/- 0.589 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.678 -0.113 RESID 2 (T): C 174.673 174.673 174.621 0.052 RESID 2 (T): CA 61.576 61.576 62.201 -0.625 RESID 2 (T): CB 66.138 66.138 69.888 -3.750 RESID 3 (K): N 120.222 120.222 127.543 -7.321 RESID 3 (K): CA 58.521 58.521 57.633 0.888 RESID 3 (K): CB 31.690 31.690 32.720 -1.030 RESID 3 (K): H 9.200 9.200 8.917 0.283 RESID 6 (E): HA 4.104 4.104 3.978 0.126 RESID 6 (E): C 180.470 180.470 177.851 2.619 RESID 6 (E): CA 59.835 59.835 59.479 0.356 RESID 6 (E): CB 29.651 29.651 29.221 0.430 RESID 7 (H): N 119.058 119.058 117.729 1.329 RESID 7 (H): HA 4.790 4.790 4.409 0.381 RESID 7 (H): C 177.658 177.658 178.030 -0.372 RESID 7 (H): CA 59.706 59.706 59.007 0.699 RESID 7 (H): CB 29.933 29.933 29.693 0.240 RESID 7 (H): H 7.849 7.849 8.140 -0.291 RESID 8 (L): N 117.004 117.004 120.019 -3.015 RESID 8 (L): HA 4.082 4.082 4.147 -0.065 RESID 8 (L): C 178.343 178.343 179.077 -0.734 RESID 8 (L): CA 58.328 58.328 57.837 0.491 RESID 8 (L): CB 40.708 40.708 41.833 -1.125 RESID 8 (L): H 8.193 8.193 8.095 0.098 RESID 9 (E): N 117.814 117.814 119.144 -1.330 RESID 9 (E): HA 3.830 3.830 4.184 -0.354 RESID 9 (E): C 178.601 178.601 179.373 -0.772 RESID 9 (E): CA 59.424 59.424 59.059 0.365 RESID 9 (E): CB 29.311 29.311 29.412 -0.101 RESID 9 (E): H 8.360 8.360 8.521 -0.161 RESID 10 (G): N 106.127 106.127 108.382 -2.255 RESID 10 (G): C 175.996 175.996 176.354 -0.358 RESID 10 (G): CA 46.933 46.933 47.206 -0.273 RESID 10 (G): H 7.946 7.946 7.783 0.163 RESID 11 (I): N 120.980 120.980 122.906 -1.926 RESID 11 (I): HA 3.649 3.649 3.871 -0.222 RESID 11 (I): C 177.411 177.411 177.831 -0.420 RESID 11 (I): CA 66.602 66.602 65.038 1.564 RESID 11 (I): CB 37.470 37.470 38.044 -0.574 RESID 11 (I): H 7.627 7.627 7.570 0.057 RESID 12 (V): N 119.322 119.322 120.057 -0.735 RESID 12 (V): HA 3.536 3.536 3.796 -0.260 RESID 12 (V): C 178.052 178.052 177.878 0.174 RESID 12 (V): CA 67.433 67.433 67.644 -0.211 RESID 12 (V): CB 31.442 31.442 31.495 -0.053 RESID 12 (V): H 7.785 7.785 8.270 -0.485 RESID 13 (N): N 117.258 117.258 118.240 -0.982 RESID 13 (N): HA 4.636 4.636 4.583 0.053 RESID 13 (N): C 178.709 178.709 177.660 1.049 RESID 13 (N): CA 56.426 56.426 56.421 0.005 RESID 13 (N): CB 38.158 38.158 38.777 -0.619 RESID 13 (N): H 8.801 8.801 8.372 0.429 RESID 14 (I): N 121.397 121.397 120.143 1.254 RESID 14 (I): C 177.379 177.379 178.243 -0.864 RESID 14 (I): CA 65.162 65.162 64.055 1.107 RESID 14 (I): CB 37.368 37.368 36.719 0.649 RESID 14 (I): H 8.354 8.354 8.224 0.130 RESID 15 (F): N 119.519 119.519 120.219 -0.700 RESID 15 (F): CA 63.141 63.141 60.681 2.460 RESID 15 (F): CB 40.761 40.761 38.582 2.179 RESID 15 (F): H 8.217 8.217 8.198 0.019 RESID 16 (H): HA 4.381 4.381 4.245 0.136 RESID 16 (H): C 176.628 176.628 177.299 -0.671 RESID 16 (H): CA 57.904 57.904 59.795 -1.891 RESID 16 (H): CB 29.175 29.175 30.079 -0.904 RESID 17 (Q): N 118.990 118.990 118.913 0.077 RESID 17 (Q): C 177.654 177.654 178.355 -0.701 RESID 17 (Q): CA 58.554 58.554 58.427 0.127 RESID 17 (Q): CB 28.563 28.563 28.479 0.084 RESID 17 (Q): H 8.271 8.271 7.703 0.568 RESID 18 (Y): N 113.437 113.437 116.911 -3.474 RESID 18 (Y): CA 60.686 60.686 60.039 0.647 RESID 18 (Y): H 7.295 7.295 7.553 -0.258 RESID 29 (S): HA 4.784 4.784 5.148 -0.364 RESID 29 (S): C 174.623 174.623 175.706 -1.083 RESID 29 (S): CA 57.281 57.281 56.476 0.805 RESID 29 (S): CB 65.512 65.512 64.843 0.669 RESID 30 (K): N 121.648 121.648 123.617 -1.969 RESID 30 (K): HA 3.474 3.474 3.434 0.040 RESID 30 (K): C 178.587 178.587 178.529 0.058 RESID 30 (K): CA 61.548 61.548 59.495 2.053 RESID 30 (K): CB 29.092 29.092 31.598 -2.506 RESID 30 (K): H 9.160 9.160 8.687 0.473 RESID 31 (G): N 104.707 104.707 106.127 -1.420 RESID 31 (G): C 177.299 177.299 176.100 1.199 RESID 31 (G): CA 47.077 47.077 47.136 -0.059 RESID 31 (G): H 8.384 8.384 8.577 -0.193 RESID 32 (E): N 121.690 121.690 122.776 -1.086 RESID 32 (E): HA 4.134 4.134 4.077 0.057 RESID 32 (E): C 178.989 178.989 178.979 0.010 RESID 32 (E): CA 59.293 59.293 58.444 0.849 RESID 32 (E): CB 31.281 31.281 29.467 1.814 RESID 32 (E): H 7.600 7.600 7.621 -0.021 RESID 33 (L): N 118.564 118.564 121.424 -2.860 RESID 33 (L): HA 4.100 4.100 4.162 -0.062 RESID 33 (L): C 178.219 178.219 178.133 0.086 RESID 33 (L): CA 57.834 57.834 58.044 -0.210 RESID 33 (L): CB 42.489 42.489 42.055 0.434 RESID 33 (L): H 8.849 8.849 7.822 1.027 RESID 34 (K): N 118.827 118.827 119.679 -0.852 RESID 34 (K): HA 3.793 3.793 3.788 0.005 RESID 34 (K): C 179.113 179.113 178.863 0.250 RESID 34 (K): CA 60.922 60.922 60.115 0.807 RESID 34 (K): CB 32.022 32.022 32.110 -0.088 RESID 34 (K): H 8.692 8.692 8.503 0.189 RESID 35 (Q): N 118.707 118.707 120.228 -1.521 RESID 35 (Q): HA 4.222 4.222 3.935 0.287 RESID 35 (Q): C 176.213 176.213 178.106 -1.893 RESID 35 (Q): CA 59.489 59.489 58.818 0.671 RESID 35 (Q): CB 28.259 28.259 28.501 -0.242 RESID 35 (Q): H 7.641 7.641 7.794 -0.153 RESID 36 (L): N 120.554 120.554 120.451 0.103 RESID 36 (L): HA 2.783 2.783 3.210 -0.427 RESID 36 (L): C 179.360 179.360 178.751 0.609 RESID 36 (L): CA 59.798 59.798 57.707 2.091 RESID 36 (L): CB 41.857 41.857 41.925 -0.068 RESID 36 (L): H 7.820 7.820 7.731 0.089 RESID 37 (L): N 117.542 117.542 117.719 -0.177 RESID 37 (L): HA 3.689 3.689 3.903 -0.214 RESID 37 (L): C 178.394 178.394 179.413 -1.019 RESID 37 (L): CA 58.947 58.947 58.117 0.830 RESID 37 (L): CB 42.436 42.436 41.647 0.789 RESID 37 (L): H 9.069 9.069 8.692 0.377 RESID 38 (T): N 107.117 107.117 109.970 -2.853 RESID 38 (T): HA 4.177 4.177 3.991 0.186 RESID 38 (T): C 176.080 176.080 175.792 0.288 RESID 38 (T): CA 65.578 65.578 65.774 -0.196 RESID 38 (T): CB 69.186 69.186 68.792 0.394 RESID 38 (T): H 7.831 7.831 8.380 -0.549 RESID 39 (K): N 116.737 116.737 118.153 -1.416 RESID 39 (K): HA 4.427 4.427 4.325 0.102 RESID 39 (K): C 179.005 179.005 178.323 0.682 RESID 39 (K): CA 57.525 57.525 57.766 -0.240 RESID 39 (K): CB 33.416 33.416 32.919 0.497 RESID 39 (K): H 8.061 8.061 7.408 0.653 RESID 40 (E): N 111.150 111.150 118.303 -7.153 RESID 40 (E): HA 5.037 5.037 4.440 0.597 RESID 40 (E): C 179.085 179.085 177.557 1.528 RESID 40 (E): CA 56.655 56.655 57.666 -1.011 RESID 40 (E): CB 30.830 30.830 30.920 -0.090 RESID 40 (E): H 8.423 8.423 8.434 -0.011 RESID 41 (L): N 118.592 118.592 119.586 -0.994 RESID 41 (L): HA 4.375 4.375 4.712 -0.337 RESID 41 (L): C 177.414 177.414 178.026 -0.612 RESID 41 (L): CA 53.872 53.872 53.660 0.212 RESID 41 (L): CB 42.637 42.637 41.745 0.892 RESID 41 (L): H 7.588 7.588 7.913 -0.325 RESID 42 (A): N 119.305 119.305 124.681 -5.376 RESID 42 (A): HA 4.038 4.038 3.912 0.126 RESID 42 (A): C 177.989 177.989 177.997 -0.008 RESID 42 (A): CA 55.064 55.064 54.941 0.123 RESID 42 (A): CB 19.532 19.532 18.757 0.775 RESID 42 (A): H 6.796 6.796 8.409 -1.613 RESID 43 (N): N 113.067 113.067 111.064 2.003 RESID 43 (N): HA 4.888 4.888 4.776 0.112 RESID 43 (N): C 175.178 175.178 175.490 -0.312 RESID 43 (N): CA 53.222 53.222 53.318 -0.096 RESID 43 (N): CB 39.279 39.279 38.977 0.302 RESID 43 (N): H 9.156 9.156 8.652 0.504 RESID 44 (T): N 115.195 115.195 114.864 0.331 RESID 44 (T): HA 4.147 4.147 4.459 -0.312 RESID 44 (T): C 173.309 173.309 173.854 -0.545 RESID 44 (T): CA 65.449 65.449 63.590 1.859 RESID 44 (T): CB 70.265 70.265 70.946 -0.681 RESID 44 (T): H 7.744 7.744 7.692 0.052 RESID 45 (I): N 120.137 120.137 122.825 -2.688 RESID 45 (I): HA 4.218 4.218 4.141 0.077 RESID 45 (I): C 175.119 175.119 175.199 -0.080 RESID 45 (I): CA 59.388 59.388 61.210 -1.822 RESID 45 (I): CB 37.743 37.743 38.877 -1.134 RESID 45 (I): H 7.406 7.406 7.443 -0.037 RESID 46 (K): N 125.269 125.269 127.668 -2.399 RESID 46 (K): HA 4.106 4.106 4.088 0.018 RESID 46 (K): C 176.721 176.721 176.294 0.427 RESID 46 (K): CA 57.389 57.389 57.572 -0.183 RESID 46 (K): CB 32.862 32.862 32.393 0.469 RESID 46 (K): H 8.269 8.269 8.431 -0.162 RESID 47 (N): N 114.847 114.847 117.182 -2.335 RESID 47 (N): HA 4.559 4.559 4.380 0.179 RESID 47 (N): C 175.329 175.329 175.752 -0.423 RESID 47 (N): CA 54.228 54.228 54.545 -0.317 RESID 47 (N): CB 37.152 37.152 37.352 -0.200 RESID 47 (N): H 8.657 8.657 8.952 -0.295 RESID 48 (I): N 112.663 112.663 117.099 -4.436 RESID 48 (I): HA 3.890 3.890 3.830 0.060 RESID 48 (I): C 174.089 174.089 175.736 -1.647 RESID 48 (I): CA 61.354 61.354 61.489 -0.135 RESID 48 (I): CB 38.299 38.299 37.847 0.452 RESID 48 (I): H 7.080 7.080 7.504 -0.424 RESID 49 (K): N 114.781 114.781 116.153 -1.372 RESID 49 (K): HA 4.176 4.176 4.285 -0.109 RESID 49 (K): C 176.784 176.784 175.767 1.017 RESID 49 (K): CA 56.874 56.874 55.635 1.239 RESID 49 (K): CB 32.225 32.225 32.134 0.091 RESID 49 (K): H 7.637 7.637 8.093 -0.456 RESID 50 (D): N 120.943 120.943 122.456 -1.513 RESID 50 (D): HA 4.587 4.587 4.711 -0.124 RESID 50 (D): C 176.654 176.654 176.460 0.194 RESID 50 (D): CA 54.057 54.057 54.725 -0.668 RESID 50 (D): CB 41.804 41.804 41.901 -0.097 RESID 50 (D): H 7.822 7.822 8.199 -0.377 RESID 51 (K): N 125.872 125.872 126.579 -0.707 RESID 51 (K): HA 3.906 3.906 3.975 -0.069 RESID 51 (K): C 177.317 177.317 177.965 -0.648 RESID 51 (K): CA 59.535 59.535 59.281 0.254 RESID 51 (K): CB 32.695 32.695 32.163 0.532 RESID 51 (K): H 8.537 8.537 8.871 -0.334 RESID 52 (A): N 119.034 119.034 120.956 -1.922 RESID 52 (A): HA 4.217 4.217 4.131 0.086 RESID 52 (A): C 180.462 180.462 179.555 0.907 RESID 52 (A): CA 54.727 54.727 55.112 -0.385 RESID 52 (A): CB 18.621 18.621 18.224 0.397 RESID 52 (A): H 8.494 8.494 8.301 0.193 RESID 53 (V): N 119.033 119.033 119.785 -0.752 RESID 53 (V): HA 3.765 3.765 3.660 0.105 RESID 53 (V): C 178.089 178.089 178.098 -0.009 RESID 53 (V): CA 65.786 65.786 66.090 -0.304 RESID 53 (V): CB 31.838 31.838 31.905 -0.067 RESID 53 (V): H 7.426 7.426 7.180 0.246 RESID 54 (I): N 118.447 118.447 120.121 -1.674 RESID 54 (I): HA 3.560 3.560 3.586 -0.026 RESID 54 (I): C 177.675 177.675 177.689 -0.014 RESID 54 (I): CA 64.200 64.200 65.854 -1.654 RESID 54 (I): CB 36.602 36.602 37.358 -0.756 RESID 54 (I): H 7.529 7.529 8.682 -1.153 RESID 55 (D): N 118.421 118.421 120.344 -1.923 RESID 55 (D): HA 4.319 4.319 4.415 -0.096 RESID 55 (D): C 178.704 178.704 178.764 -0.060 RESID 55 (D): CA 58.095 58.095 58.404 -0.309 RESID 55 (D): CB 40.211 40.211 40.780 -0.569 RESID 55 (D): H 8.117 8.117 8.413 -0.296 RESID 56 (E): N 119.992 119.992 119.883 0.109 RESID 56 (E): HA 4.079 4.079 4.084 -0.005 RESID 56 (E): C 179.945 179.945 179.461 0.484 RESID 56 (E): CA 59.549 59.549 59.221 0.328 RESID 56 (E): CB 29.686 29.686 29.350 0.336 RESID 56 (E): H 7.818 7.818 7.817 0.001 RESID 57 (I): N 120.599 120.599 120.149 0.450 RESID 57 (I): HA 3.754 3.754 3.779 -0.025 RESID 57 (I): C 178.258 178.258 178.001 0.257 RESID 57 (I): CA 65.137 65.137 64.295 0.842 RESID 57 (I): CB 37.785 37.785 37.871 -0.086 RESID 57 (I): H 8.473 8.473 8.084 0.389 RESID 58 (F): N 119.247 119.247 120.321 -1.074 RESID 58 (F): HA 3.672 3.672 3.996 -0.324 RESID 58 (F): C 176.228 176.228 177.466 -1.238 RESID 58 (F): CA 63.297 63.297 62.183 1.114 RESID 58 (F): CB 39.522 39.522 39.188 0.334 RESID 58 (F): H 8.743 8.743 8.648 0.095 RESID 59 (Q): N 114.777 114.777 116.263 -1.486 RESID 59 (Q): HA 3.978 3.978 3.920 0.058 RESID 59 (Q): C 178.635 178.635 178.195 0.440 RESID 59 (Q): CA 58.663 58.663 58.372 0.291 RESID 59 (Q): CB 28.556 28.556 28.614 -0.058 RESID 59 (Q): H 8.242 8.242 8.705 -0.463 RESID 60 (G): N 104.007 104.007 104.605 -0.598 RESID 60 (G): C 175.522 175.522 175.322 0.200 RESID 60 (G): CA 46.312 46.312 45.992 0.320 RESID 60 (G): H 7.868 7.868 7.507 0.361 RESID 61 (L): N 117.402 117.402 118.071 -0.669 RESID 61 (L): HA 4.281 4.281 4.342 -0.061 RESID 61 (L): C 179.073 179.073 177.296 1.777 RESID 61 (L): CA 55.473 55.473 55.214 0.259 RESID 61 (L): CB 44.132 44.132 42.739 1.393 RESID 61 (L): H 7.740 7.740 7.179 0.561 RESID 62 (D): N 116.375 116.375 120.307 -3.932 RESID 62 (D): HA 4.548 4.548 4.704 -0.156 RESID 62 (D): C 176.881 176.881 176.282 0.599 RESID 62 (D): CA 53.110 53.110 52.806 0.304 RESID 62 (D): CB 38.335 38.335 39.725 -1.390 RESID 62 (D): H 7.547 7.547 8.195 -0.648 RESID 63 (A): N 129.968 129.968 127.648 2.320 RESID 63 (A): HA 4.136 4.136 4.114 0.022 RESID 63 (A): C 178.577 178.577 178.520 0.057 RESID 63 (A): CA 54.557 54.557 53.932 0.625 RESID 63 (A): CB 19.137 19.137 19.063 0.074 RESID 63 (A): H 8.109 8.109 8.244 -0.135 RESID 64 (N): N 111.009 111.009 114.929 -3.920 RESID 64 (N): HA 4.753 4.753 4.609 0.144 RESID 64 (N): C 174.635 174.635 174.636 -0.001 RESID 64 (N): CA 51.656 51.656 53.097 -1.441 RESID 64 (N): CB 36.949 36.949 38.704 -1.755 RESID 64 (N): H 7.812 7.812 8.155 -0.343 RESID 65 (Q): N 113.778 113.778 114.087 -0.309 RESID 65 (Q): HA 4.004 4.004 4.305 -0.301 RESID 65 (Q): C 175.030 175.030 174.705 0.325 RESID 65 (Q): CA 57.411 57.411 56.996 0.415 RESID 65 (Q): CB 26.515 26.515 26.248 0.267 RESID 65 (Q): H 7.713 7.713 8.107 -0.394 RESID 66 (D): N 117.958 117.958 119.485 -1.527 RESID 66 (D): HA 4.830 4.830 4.810 0.020 RESID 66 (D): C 177.234 177.234 176.301 0.933 RESID 66 (D): CA 52.870 52.870 54.234 -1.364 RESID 66 (D): CB 40.725 40.725 41.630 -0.906 RESID 66 (D): H 8.491 8.491 8.133 0.358 RESID 67 (E): N 115.206 115.206 116.339 -1.133 RESID 67 (E): HA 3.820 3.820 4.313 -0.493 RESID 67 (E): C 174.986 174.986 174.831 0.155 RESID 67 (E): CA 58.201 58.201 57.921 0.280 RESID 67 (E): CB 27.039 27.039 27.995 -0.956 RESID 67 (E): H 10.173 10.173 8.368 1.805 RESID 68 (Q): N 114.196 114.196 116.368 -2.172 RESID 68 (Q): HA 5.125 5.125 5.292 -0.167 RESID 68 (Q): C 174.434 174.434 175.005 -0.571 RESID 68 (Q): CA 53.899 53.899 54.713 -0.814 RESID 68 (Q): CB 32.178 32.178 32.350 -0.172 RESID 68 (Q): H 7.995 7.995 8.280 -0.285 RESID 69 (V): N 125.989 125.989 125.425 0.564 RESID 69 (V): C 176.103 176.103 174.460 1.643 RESID 69 (V): CA 61.147 61.147 61.468 -0.321 RESID 69 (V): CB 33.276 33.276 32.708 0.568 RESID 69 (V): H 10.127 10.127 9.177 0.950 RESID 70 (D): N 128.294 128.294 128.702 -0.408 RESID 70 (D): HA 4.892 4.892 4.660 0.232 RESID 70 (D): C 175.093 175.093 177.614 -2.521 RESID 70 (D): CA 52.619 52.619 54.239 -1.621 RESID 70 (D): CB 39.240 39.240 43.085 -3.845 RESID 70 (D): H 8.923 8.923 8.699 0.224 RESID 71 (F): N 117.642 117.642 119.824 -2.182 RESID 71 (F): HA 3.190 3.190 4.089 -0.899 RESID 71 (F): C 176.226 176.226 177.798 -1.572 RESID 71 (F): CA 63.056 63.056 61.627 1.429 RESID 71 (F): CB 38.714 38.714 39.230 -0.516 RESID 71 (F): H 9.164 9.164 8.953 0.211 RESID 72 (Q): N 114.740 114.740 119.498 -4.758 RESID 72 (Q): HA 3.699 3.699 4.064 -0.365 RESID 72 (Q): C 179.845 179.845 177.798 2.047 RESID 72 (Q): CA 59.465 59.465 59.608 -0.143 RESID 72 (Q): CB 27.756 27.756 28.581 -0.825 RESID 72 (Q): H 7.792 7.792 9.348 -1.556 RESID 73 (E): N 120.553 120.553 119.585 0.968 RESID 73 (E): HA 4.045 4.045 4.156 -0.111 RESID 73 (E): C 179.372 179.372 178.947 0.425 RESID 73 (E): CA 58.743 58.743 58.721 0.022 RESID 73 (E): CB 29.922 29.922 29.446 0.476 RESID 73 (E): H 8.583 8.583 8.450 0.133 RESID 74 (F): N 120.120 120.120 121.415 -1.295 RESID 74 (F): HA 3.900 3.900 4.142 -0.242 RESID 74 (F): C 176.640 176.640 176.509 0.131 RESID 74 (F): CA 60.448 60.448 60.796 -0.348 RESID 74 (F): CB 39.429 39.429 38.674 0.755 RESID 74 (F): H 8.711 8.711 8.812 -0.101 RESID 75 (I): N 120.081 120.081 120.047 0.034 RESID 75 (I): HA 2.919 2.919 3.500 -0.581 RESID 75 (I): C 177.055 177.055 177.194 -0.139 RESID 75 (I): CA 65.937 65.937 65.145 0.792 RESID 75 (I): CB 36.768 36.768 37.778 -1.010 RESID 75 (I): H 7.569 7.569 7.737 -0.168 RESID 76 (S): N 112.918 112.918 115.553 -2.635 RESID 76 (S): HA 4.102 4.102 4.107 -0.005 RESID 76 (S): C 176.466 176.466 176.300 0.166 RESID 76 (S): CA 62.401 62.401 61.504 0.897 RESID 76 (S): CB 62.636 62.636 62.508 0.128 RESID 76 (S): H 7.311 7.311 7.766 -0.455 RESID 77 (L): N 121.419 121.419 123.671 -2.252 RESID 77 (L): HA 4.062 4.062 4.005 0.057 RESID 77 (L): C 177.621 177.621 177.907 -0.286 RESID 77 (L): CA 56.628 56.628 57.775 -1.147 RESID 77 (L): CB 40.382 40.382 41.121 -0.739 RESID 77 (L): H 7.248 7.248 7.414 -0.166 RESID 78 (V): N 118.776 118.776 118.256 0.520 RESID 78 (V): HA 3.034 3.034 3.496 -0.462 RESID 78 (V): C 176.890 176.890 177.663 -0.773 RESID 78 (V): CA 67.097 67.097 66.198 0.899 RESID 78 (V): CB 30.270 30.270 30.407 -0.137 RESID 78 (V): H 7.145 7.145 7.559 -0.414 RESID 79 (A): N 119.829 119.829 123.815 -3.986 RESID 79 (A): HA 3.863 3.863 3.989 -0.126 RESID 79 (A): C 179.511 179.511 179.694 -0.183 RESID 79 (A): CA 56.218 56.218 55.329 0.889 RESID 79 (A): CB 18.463 18.463 17.984 0.479 RESID 79 (A): H 8.040 8.040 7.481 0.559 RESID 80 (I): N 117.254 117.254 119.416 -2.162 RESID 80 (I): HA 3.635 3.635 3.681 -0.046 RESID 80 (I): C 178.887 178.887 178.104 0.783 RESID 80 (I): CA 65.287 65.287 63.999 1.288 RESID 80 (I): CB 38.870 38.870 37.296 1.574 RESID 80 (I): H 7.434 7.434 8.225 -0.791 RESID 81 (A): N 122.473 122.473 122.078 0.395 RESID 81 (A): HA 3.957 3.957 4.020 -0.063 RESID 81 (A): C 178.999 178.999 179.715 -0.716 RESID 81 (A): CA 54.892 54.892 55.032 -0.140 RESID 81 (A): CB 19.157 19.157 18.472 0.685 RESID 81 (A): H 8.528 8.528 8.095 0.433 RESID 82 (L): N 118.533 118.533 118.883 -0.350 RESID 82 (L): HA 4.089 4.089 3.919 0.170 RESID 82 (L): C 178.607 178.607 179.143 -0.536 RESID 82 (L): CA 57.813 57.813 57.668 0.145 RESID 82 (L): CB 42.664 42.664 41.516 1.148 RESID 82 (L): H 8.959 8.959 8.577 0.382 RESID 83 (K): N 117.856 117.856 119.736 -1.880 RESID 83 (K): HA 4.062 4.062 4.113 -0.051 RESID 83 (K): C 178.808 178.808 179.100 -0.292 RESID 83 (K): CA 60.462 60.462 58.679 1.783 RESID 83 (K): CB 32.416 32.416 31.915 0.501 RESID 83 (K): H 7.848 7.848 8.041 -0.193 RESID 84 (A): N 120.485 120.485 119.816 0.669 RESID 84 (A): HA 4.266 4.266 4.175 0.091 RESID 84 (A): C 179.515 179.515 179.218 0.297 RESID 84 (A): CA 54.766 54.766 54.591 0.175 RESID 84 (A): CB 18.367 18.367 18.174 0.194 RESID 84 (A): H 7.672 7.672 8.163 -0.491 RESID 85 (A): N 120.214 120.214 121.599 -1.385 RESID 85 (A): HA 4.145 4.145 4.095 0.050 RESID 85 (A): C 179.546 179.546 178.867 0.679 RESID 85 (A): CA 54.454 54.454 55.264 -0.810 RESID 85 (A): CB 18.272 18.272 18.658 -0.386 RESID 85 (A): H 8.378 8.378 7.666 0.712 RESID 86 (H): N 116.570 116.570 118.857 -2.287 RESID 86 (H): HA 4.061 4.061 4.571 -0.510 RESID 86 (H): C 176.156 176.156 176.746 -0.590 RESID 86 (H): CA 58.740 58.740 58.918 -0.178 RESID 86 (H): CB 30.666 30.666 30.799 -0.133 RESID 86 (H): H 8.076 8.076 8.149 -0.073 RESID 87 (Y): N 118.553 118.553 119.910 -1.357 RESID 87 (Y): HA 4.260 4.260 4.321 -0.061 RESID 87 (Y): C 176.610 176.610 175.722 0.888 RESID 87 (Y): CA 59.697 59.697 56.444 3.253 RESID 87 (Y): CB 38.323 38.323 37.659 0.664 RESID 87 (Y): H 7.894 7.894 8.089 -0.195 RESID 88 (H): N 116.416 116.416 116.195 0.221 RESID 88 (H): HA 4.557 4.557 4.360 0.197 RESID 88 (H): C 175.523 175.523 175.284 0.239 RESID 88 (H): CA 56.819 56.819 56.605 0.214 RESID 88 (H): CB 29.863 29.863 27.422 2.441 RESID 88 (H): H 7.939 7.939 7.684 0.255 RESID 89 (T): N 111.235 111.235 114.097 -2.862 RESID 89 (T): HA 4.209 4.209 4.251 -0.042 RESID 89 (T): C 174.416 174.416 173.486 0.930 RESID 89 (T): CA 62.637 62.637 62.457 0.180 RESID 89 (T): CB 69.854 69.854 68.631 1.223 RESID 89 (T): H 7.695 7.695 7.664 0.031 RESID 90 (H): N 120.273 120.273 116.053 4.220 RESID 90 (H): HA 4.583 4.583 4.325 0.258 RESID 90 (H): C 174.189 174.189 174.217 -0.028 RESID 90 (H): CA 56.108 56.108 56.610 -0.502 RESID 90 (H): CB 29.837 29.837 28.224 1.613 RESID 90 (H): H 8.100 8.100 7.753 0.347 RESID 91 (K): N 122.167 122.167 122.766 -0.599 RESID 91 (K): HA 4.224 4.224 4.295 -0.071 RESID 91 (K): C 175.189 175.189 177.218 -2.029 RESID 91 (K): CA 56.221 56.221 57.107 -0.886 RESID 91 (K): CB 33.029 33.029 33.483 -0.454 RESID 91 (K): H 8.024 8.024 8.363 -0.339 N HA C CA CB H RESID 3 (K): -7.321 ----- ----- 0.888 -1.030 0.283 RESID 6 (E): ----- 0.126 2.619 0.356 0.430 ----- RESID 7 (H): 1.329 0.381 -0.372 0.699 0.240 -0.291 RESID 8 (L): -3.015 -0.065 -0.734 0.491 -1.125 0.098 RESID 9 (E): -1.330 -0.354 -0.772 0.365 -0.101 -0.161 RESID 10 (G): -2.255 ----- -0.358 -0.273 ----- 0.163 RESID 11 (I): -1.926 -0.222 -0.420 1.564 -0.574 0.057 RESID 12 (V): -0.735 -0.260 0.174 -0.211 -0.053 -0.485 RESID 13 (N): -0.982 0.053 1.049 0.005 -0.619 0.429 RESID 14 (I): 1.254 ----- -0.864 1.107 0.649 0.130 RESID 15 (F): -0.700 ----- ----- 2.460 2.179 0.019 RESID 16 (H): ----- 0.136 -0.671 -1.891 -0.904 ----- RESID 17 (Q): 0.077 ----- -0.701 0.127 0.084 0.568 RESID 18 (Y): -3.474 ----- ----- 0.647 ----- -0.258 RESID 29 (S): ----- -0.364 -1.083 0.805 0.669 ----- RESID 30 (K): -1.969 0.040 0.058 2.053 -2.506 0.473 RESID 31 (G): -1.420 ----- 1.199 -0.059 ----- -0.193 RESID 32 (E): -1.086 0.057 0.010 0.849 1.814 -0.021 RESID 33 (L): -2.860 -0.062 0.086 -0.210 0.434 1.027 RESID 34 (K): -0.852 0.005 0.250 0.807 -0.088 0.189 RESID 35 (Q): -1.521 0.287 -1.893 0.671 -0.242 -0.153 RESID 36 (L): 0.103 -0.427 0.609 2.091 -0.068 0.089 RESID 37 (L): -0.177 -0.214 -1.019 0.830 0.789 0.377 RESID 38 (T): -2.853 0.186 0.288 -0.196 0.394 -0.549 RESID 39 (K): -1.416 0.102 0.682 -0.240 0.497 0.653 RESID 40 (E): -7.153 0.597 1.528 -1.011 -0.090 -0.011 RESID 41 (L): -0.994 -0.337 -0.612 0.212 0.892 -0.325 RESID 42 (A): -5.376 0.126 -0.008 0.123 0.775 -1.613 RESID 43 (N): 2.003 0.112 -0.312 -0.096 0.302 0.504 RESID 44 (T): 0.331 -0.312 -0.545 1.859 -0.681 0.052 RESID 45 (I): -2.688 0.077 -0.080 -1.822 -1.134 -0.037 RESID 46 (K): -2.399 0.018 0.427 -0.183 0.469 -0.162 RESID 47 (N): -2.335 0.179 -0.423 -0.317 -0.200 -0.295 RESID 48 (I): -4.436 0.060 -1.647 -0.135 0.452 -0.424 RESID 49 (K): -1.372 -0.109 1.017 1.239 0.091 -0.456 RESID 50 (D): -1.513 -0.124 0.194 -0.668 -0.097 -0.377 RESID 51 (K): -0.707 -0.069 -0.648 0.254 0.532 -0.334 RESID 52 (A): -1.922 0.086 0.907 -0.385 0.397 0.193 RESID 53 (V): -0.752 0.105 -0.009 -0.304 -0.067 0.246 RESID 54 (I): -1.674 -0.026 -0.014 -1.654 -0.756 -1.153 RESID 55 (D): -1.923 -0.096 -0.060 -0.309 -0.569 -0.296 RESID 56 (E): 0.109 -0.005 0.484 0.328 0.336 0.001 RESID 57 (I): 0.450 -0.025 0.257 0.842 -0.086 0.389 RESID 58 (F): -1.074 -0.324 -1.238 1.114 0.334 0.095 RESID 59 (Q): -1.486 0.058 0.440 0.291 -0.058 -0.463 RESID 60 (G): -0.598 ----- 0.200 0.320 ----- 0.361 RESID 61 (L): -0.669 -0.061 1.777 0.259 1.393 0.561 RESID 62 (D): -3.932 -0.156 0.599 0.304 -1.390 -0.648 RESID 63 (A): 2.320 0.022 0.057 0.625 0.074 -0.135 RESID 64 (N): -3.920 0.144 -0.001 -1.441 -1.755 -0.343 RESID 65 (Q): -0.309 -0.301 0.325 0.415 0.267 -0.394 RESID 66 (D): -1.527 0.020 0.933 -1.364 -0.906 0.358 RESID 67 (E): -1.133 -0.493 0.155 0.280 -0.956 1.805 RESID 68 (Q): -2.172 -0.167 -0.571 -0.814 -0.172 -0.285 RESID 69 (V): 0.564 ----- 1.643 -0.321 0.568 0.950 RESID 70 (D): -0.408 0.232 -2.521 -1.621 -3.845 0.224 RESID 71 (F): -2.182 -0.899 -1.572 1.429 -0.516 0.211 RESID 72 (Q): -4.758 -0.365 2.047 -0.143 -0.825 -1.556 RESID 73 (E): 0.968 -0.111 0.425 0.022 0.476 0.133 RESID 74 (F): -1.295 -0.242 0.131 -0.348 0.755 -0.101 RESID 75 (I): 0.034 -0.581 -0.139 0.792 -1.010 -0.168 RESID 76 (S): -2.635 -0.005 0.166 0.897 0.128 -0.455 RESID 77 (L): -2.252 0.057 -0.286 -1.147 -0.739 -0.166 RESID 78 (V): 0.520 -0.462 -0.773 0.899 -0.137 -0.414 RESID 79 (A): -3.986 -0.126 -0.183 0.889 0.479 0.559 RESID 80 (I): -2.162 -0.046 0.783 1.288 1.574 -0.791 RESID 81 (A): 0.395 -0.063 -0.716 -0.140 0.685 0.433 RESID 82 (L): -0.350 0.170 -0.536 0.145 1.148 0.382 RESID 83 (K): -1.880 -0.051 -0.292 1.783 0.501 -0.193 RESID 84 (A): 0.669 0.091 0.297 0.175 0.194 -0.491 RESID 85 (A): -1.385 0.050 0.679 -0.810 -0.386 0.712 RESID 86 (H): -2.287 -0.510 -0.590 -0.178 -0.133 -0.073 RESID 87 (Y): -1.357 -0.061 0.888 3.253 0.664 -0.195 RESID 88 (H): 0.221 0.197 0.239 0.214 2.441 0.255 RESID 89 (T): -2.862 -0.042 0.930 0.180 1.223 0.031 RESID 90 (H): 4.220 0.258 -0.028 -0.502 1.613 0.347 RESID 91 (K): -0.599 -0.071 -2.029 -0.886 -0.454 -0.339 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 74 Average Difference: 1.389 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 75 Average Difference: 0.065 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 75 Average Difference: 0.002 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 78 Average Difference: -0.217 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 74 Average Difference: 0.015 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 74 Average Difference: 0.020 +/- 0.521 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.266 0.299 RESID 2 (T): C 174.673 174.673 174.371 0.302 RESID 2 (T): CA 61.576 61.576 63.353 -1.777 RESID 2 (T): CB 66.138 66.138 69.604 -3.466 RESID 3 (K): N 120.222 120.222 124.689 -4.467 RESID 3 (K): CA 58.521 58.521 56.455 2.066 RESID 3 (K): CB 31.690 31.690 32.935 -1.245 RESID 3 (K): H 9.200 9.200 8.380 0.820 RESID 6 (E): HA 4.104 4.104 3.978 0.126 RESID 6 (E): C 180.470 180.470 177.921 2.549 RESID 6 (E): CA 59.835 59.835 59.664 0.171 RESID 6 (E): CB 29.651 29.651 29.530 0.121 RESID 7 (H): N 119.058 119.058 116.865 2.193 RESID 7 (H): HA 4.790 4.790 4.523 0.267 RESID 7 (H): C 177.658 177.658 178.181 -0.523 RESID 7 (H): CA 59.706 59.706 58.056 1.649 RESID 7 (H): CB 29.933 29.933 29.662 0.271 RESID 7 (H): H 7.849 7.849 7.840 0.009 RESID 8 (L): N 117.004 117.004 120.417 -3.413 RESID 8 (L): HA 4.082 4.082 4.010 0.072 RESID 8 (L): C 178.343 178.343 178.763 -0.420 RESID 8 (L): CA 58.328 58.328 58.313 0.015 RESID 8 (L): CB 40.708 40.708 41.706 -0.998 RESID 8 (L): H 8.193 8.193 8.179 0.014 RESID 9 (E): N 117.814 117.814 118.955 -1.141 RESID 9 (E): HA 3.830 3.830 3.948 -0.118 RESID 9 (E): C 178.601 178.601 178.909 -0.308 RESID 9 (E): CA 59.424 59.424 59.064 0.360 RESID 9 (E): CB 29.311 29.311 29.328 -0.017 RESID 9 (E): H 8.360 8.360 8.315 0.045 RESID 10 (G): N 106.127 106.127 108.843 -2.716 RESID 10 (G): C 175.996 175.996 176.479 -0.483 RESID 10 (G): CA 46.933 46.933 47.021 -0.088 RESID 10 (G): H 7.946 7.946 7.438 0.508 RESID 11 (I): N 120.980 120.980 123.112 -2.132 RESID 11 (I): HA 3.649 3.649 3.529 0.120 RESID 11 (I): C 177.411 177.411 177.916 -0.505 RESID 11 (I): CA 66.602 66.602 63.416 3.186 RESID 11 (I): CB 37.470 37.470 37.061 0.409 RESID 11 (I): H 7.627 7.627 8.102 -0.475 RESID 12 (V): N 119.322 119.322 120.118 -0.796 RESID 12 (V): HA 3.536 3.536 3.754 -0.218 RESID 12 (V): C 178.052 178.052 177.970 0.082 RESID 12 (V): CA 67.433 67.433 67.609 -0.176 RESID 12 (V): CB 31.442 31.442 31.455 -0.013 RESID 12 (V): H 7.785 7.785 8.441 -0.656 RESID 13 (N): N 117.258 117.258 117.751 -0.493 RESID 13 (N): HA 4.636 4.636 4.512 0.124 RESID 13 (N): C 178.709 178.709 177.652 1.057 RESID 13 (N): CA 56.426 56.426 56.156 0.270 RESID 13 (N): CB 38.158 38.158 38.620 -0.462 RESID 13 (N): H 8.801 8.801 8.246 0.555 RESID 14 (I): N 121.397 121.397 120.499 0.898 RESID 14 (I): C 177.379 177.379 177.557 -0.178 RESID 14 (I): CA 65.162 65.162 64.345 0.817 RESID 14 (I): CB 37.368 37.368 37.485 -0.117 RESID 14 (I): H 8.354 8.354 8.030 0.324 RESID 15 (F): N 119.519 119.519 118.754 0.765 RESID 15 (F): CA 63.141 63.141 60.456 2.685 RESID 15 (F): CB 40.761 40.761 37.670 3.091 RESID 15 (F): H 8.217 8.217 8.178 0.039 RESID 16 (H): HA 4.381 4.381 4.421 -0.040 RESID 16 (H): C 176.628 176.628 176.497 0.131 RESID 16 (H): CA 57.904 57.904 59.549 -1.645 RESID 16 (H): CB 29.175 29.175 30.390 -1.215 RESID 17 (Q): N 118.990 118.990 117.678 1.312 RESID 17 (Q): C 177.654 177.654 177.152 0.502 RESID 17 (Q): CA 58.554 58.554 57.733 0.821 RESID 17 (Q): CB 28.563 28.563 29.179 -0.616 RESID 17 (Q): H 8.271 8.271 7.649 0.622 RESID 18 (Y): N 113.437 113.437 116.272 -2.835 RESID 18 (Y): CA 60.686 60.686 59.176 1.510 RESID 18 (Y): H 7.295 7.295 7.737 -0.442 RESID 29 (S): HA 4.784 4.784 4.946 -0.162 RESID 29 (S): C 174.623 174.623 175.588 -0.965 RESID 29 (S): CA 57.281 57.281 56.659 0.622 RESID 29 (S): CB 65.512 65.512 65.196 0.316 RESID 30 (K): N 121.648 121.648 121.141 0.507 RESID 30 (K): HA 3.474 3.474 3.474 0.000 RESID 30 (K): C 178.587 178.587 178.357 0.230 RESID 30 (K): CA 61.548 61.548 58.981 2.567 RESID 30 (K): CB 29.092 29.092 31.797 -2.705 RESID 30 (K): H 9.160 9.160 7.937 1.223 RESID 31 (G): N 104.707 104.707 106.766 -2.059 RESID 31 (G): C 177.299 177.299 176.435 0.864 RESID 31 (G): CA 47.077 47.077 47.273 -0.196 RESID 31 (G): H 8.384 8.384 7.982 0.402 RESID 32 (E): N 121.690 121.690 122.205 -0.515 RESID 32 (E): HA 4.134 4.134 4.224 -0.090 RESID 32 (E): C 178.989 178.989 179.139 -0.150 RESID 32 (E): CA 59.293 59.293 58.492 0.801 RESID 32 (E): CB 31.281 31.281 29.255 2.026 RESID 32 (E): H 7.600 7.600 7.911 -0.311 RESID 33 (L): N 118.564 118.564 121.723 -3.159 RESID 33 (L): HA 4.100 4.100 4.314 -0.214 RESID 33 (L): C 178.219 178.219 178.364 -0.145 RESID 33 (L): CA 57.834 57.834 58.102 -0.268 RESID 33 (L): CB 42.489 42.489 42.202 0.287 RESID 33 (L): H 8.849 8.849 7.683 1.166 RESID 34 (K): N 118.827 118.827 119.485 -0.658 RESID 34 (K): HA 3.793 3.793 3.801 -0.008 RESID 34 (K): C 179.113 179.113 178.819 0.294 RESID 34 (K): CA 60.922 60.922 60.124 0.798 RESID 34 (K): CB 32.022 32.022 32.146 -0.124 RESID 34 (K): H 8.692 8.692 8.591 0.101 RESID 35 (Q): N 118.707 118.707 120.062 -1.355 RESID 35 (Q): HA 4.222 4.222 4.013 0.209 RESID 35 (Q): C 176.213 176.213 178.241 -2.028 RESID 35 (Q): CA 59.489 59.489 58.988 0.501 RESID 35 (Q): CB 28.259 28.259 28.672 -0.413 RESID 35 (Q): H 7.641 7.641 8.005 -0.364 RESID 36 (L): N 120.554 120.554 120.668 -0.114 RESID 36 (L): HA 2.783 2.783 3.151 -0.368 RESID 36 (L): C 179.360 179.360 178.751 0.609 RESID 36 (L): CA 59.798 59.798 57.699 2.099 RESID 36 (L): CB 41.857 41.857 41.878 -0.021 RESID 36 (L): H 7.820 7.820 7.636 0.184 RESID 37 (L): N 117.542 117.542 117.830 -0.288 RESID 37 (L): HA 3.689 3.689 3.849 -0.160 RESID 37 (L): C 178.394 178.394 179.509 -1.115 RESID 37 (L): CA 58.947 58.947 58.193 0.754 RESID 37 (L): CB 42.436 42.436 41.524 0.912 RESID 37 (L): H 9.069 9.069 8.752 0.317 RESID 38 (T): N 107.117 107.117 110.399 -3.282 RESID 38 (T): HA 4.177 4.177 4.059 0.118 RESID 38 (T): C 176.080 176.080 176.089 -0.009 RESID 38 (T): CA 65.578 65.578 65.360 0.218 RESID 38 (T): CB 69.186 69.186 68.812 0.374 RESID 38 (T): H 7.831 7.831 8.253 -0.422 RESID 39 (K): N 116.737 116.737 119.779 -3.042 RESID 39 (K): HA 4.427 4.427 4.373 0.054 RESID 39 (K): C 179.005 179.005 178.043 0.962 RESID 39 (K): CA 57.525 57.525 57.192 0.333 RESID 39 (K): CB 33.416 33.416 33.482 -0.066 RESID 39 (K): H 8.061 8.061 7.681 0.380 RESID 40 (E): N 111.150 111.150 119.820 -8.670 RESID 40 (E): HA 5.037 5.037 4.283 0.754 RESID 40 (E): C 179.085 179.085 176.901 2.184 RESID 40 (E): CA 56.655 56.655 57.396 -0.741 RESID 40 (E): CB 30.830 30.830 30.822 0.008 RESID 40 (E): H 8.423 8.423 8.193 0.230 RESID 41 (L): N 118.592 118.592 120.313 -1.721 RESID 41 (L): HA 4.375 4.375 4.628 -0.253 RESID 41 (L): C 177.414 177.414 177.540 -0.126 RESID 41 (L): CA 53.872 53.872 53.828 0.044 RESID 41 (L): CB 42.637 42.637 41.652 0.985 RESID 41 (L): H 7.588 7.588 7.672 -0.084 RESID 42 (A): N 119.305 119.305 123.562 -4.257 RESID 42 (A): HA 4.038 4.038 4.009 0.029 RESID 42 (A): C 177.989 177.989 177.589 0.400 RESID 42 (A): CA 55.064 55.064 54.408 0.656 RESID 42 (A): CB 19.532 19.532 18.596 0.935 RESID 42 (A): H 6.796 6.796 8.272 -1.476 RESID 43 (N): N 113.067 113.067 112.550 0.517 RESID 43 (N): HA 4.888 4.888 4.853 0.035 RESID 43 (N): C 175.178 175.178 175.366 -0.188 RESID 43 (N): CA 53.222 53.222 53.043 0.179 RESID 43 (N): CB 39.279 39.279 39.105 0.174 RESID 43 (N): H 9.156 9.156 8.576 0.580 RESID 44 (T): N 115.195 115.195 115.444 -0.249 RESID 44 (T): HA 4.147 4.147 4.474 -0.327 RESID 44 (T): C 173.309 173.309 173.898 -0.589 RESID 44 (T): CA 65.449 65.449 63.538 1.911 RESID 44 (T): CB 70.265 70.265 71.258 -0.993 RESID 44 (T): H 7.744 7.744 7.746 -0.002 RESID 45 (I): N 120.137 120.137 123.028 -2.891 RESID 45 (I): HA 4.218 4.218 4.097 0.121 RESID 45 (I): C 175.119 175.119 175.525 -0.406 RESID 45 (I): CA 59.388 59.388 61.335 -1.947 RESID 45 (I): CB 37.743 37.743 38.931 -1.188 RESID 45 (I): H 7.406 7.406 7.403 0.003 RESID 46 (K): N 125.269 125.269 127.337 -2.068 RESID 46 (K): HA 4.106 4.106 3.975 0.131 RESID 46 (K): C 176.721 176.721 176.138 0.583 RESID 46 (K): CA 57.389 57.389 57.531 -0.142 RESID 46 (K): CB 32.862 32.862 32.164 0.698 RESID 46 (K): H 8.269 8.269 8.359 -0.090 RESID 47 (N): N 114.847 114.847 116.636 -1.789 RESID 47 (N): HA 4.559 4.559 4.375 0.184 RESID 47 (N): C 175.329 175.329 175.885 -0.556 RESID 47 (N): CA 54.228 54.228 54.363 -0.135 RESID 47 (N): CB 37.152 37.152 37.328 -0.176 RESID 47 (N): H 8.657 8.657 8.728 -0.071 RESID 48 (I): N 112.663 112.663 117.486 -4.823 RESID 48 (I): HA 3.890 3.890 3.822 0.068 RESID 48 (I): C 174.089 174.089 176.294 -2.205 RESID 48 (I): CA 61.354 61.354 62.163 -0.809 RESID 48 (I): CB 38.299 38.299 37.923 0.376 RESID 48 (I): H 7.080 7.080 7.492 -0.412 RESID 49 (K): N 114.781 114.781 116.307 -1.526 RESID 49 (K): HA 4.176 4.176 4.285 -0.109 RESID 49 (K): C 176.784 176.784 175.919 0.865 RESID 49 (K): CA 56.874 56.874 55.973 0.901 RESID 49 (K): CB 32.225 32.225 32.118 0.106 RESID 49 (K): H 7.637 7.637 8.132 -0.495 RESID 50 (D): N 120.943 120.943 122.482 -1.539 RESID 50 (D): HA 4.587 4.587 4.676 -0.089 RESID 50 (D): C 176.654 176.654 176.575 0.079 RESID 50 (D): CA 54.057 54.057 55.071 -1.014 RESID 50 (D): CB 41.804 41.804 41.903 -0.098 RESID 50 (D): H 7.822 7.822 8.255 -0.433 RESID 51 (K): N 125.872 125.872 127.193 -1.321 RESID 51 (K): HA 3.906 3.906 3.927 -0.021 RESID 51 (K): C 177.317 177.317 177.865 -0.548 RESID 51 (K): CA 59.535 59.535 59.400 0.135 RESID 51 (K): CB 32.695 32.695 32.271 0.424 RESID 51 (K): H 8.537 8.537 8.895 -0.358 RESID 52 (A): N 119.034 119.034 121.127 -2.093 RESID 52 (A): HA 4.217 4.217 4.082 0.135 RESID 52 (A): C 180.462 180.462 179.348 1.114 RESID 52 (A): CA 54.727 54.727 54.854 -0.127 RESID 52 (A): CB 18.621 18.621 17.982 0.639 RESID 52 (A): H 8.494 8.494 8.341 0.153 RESID 53 (V): N 119.033 119.033 119.022 0.011 RESID 53 (V): HA 3.765 3.765 3.707 0.058 RESID 53 (V): C 178.089 178.089 178.272 -0.183 RESID 53 (V): CA 65.786 65.786 66.259 -0.473 RESID 53 (V): CB 31.838 31.838 31.303 0.534 RESID 53 (V): H 7.426 7.426 7.759 -0.333 RESID 54 (I): N 118.447 118.447 120.768 -2.321 RESID 54 (I): HA 3.560 3.560 3.598 -0.038 RESID 54 (I): C 177.675 177.675 177.821 -0.146 RESID 54 (I): CA 64.200 64.200 65.974 -1.774 RESID 54 (I): CB 36.602 36.602 37.414 -0.812 RESID 54 (I): H 7.529 7.529 8.649 -1.120 RESID 55 (D): N 118.421 118.421 120.669 -2.248 RESID 55 (D): HA 4.319 4.319 4.341 -0.022 RESID 55 (D): C 178.704 178.704 178.642 0.062 RESID 55 (D): CA 58.095 58.095 57.707 0.388 RESID 55 (D): CB 40.211 40.211 40.448 -0.237 RESID 55 (D): H 8.117 8.117 8.467 -0.350 RESID 56 (E): N 119.992 119.992 119.620 0.372 RESID 56 (E): HA 4.079 4.079 4.064 0.015 RESID 56 (E): C 179.945 179.945 179.639 0.306 RESID 56 (E): CA 59.549 59.549 59.171 0.378 RESID 56 (E): CB 29.686 29.686 29.431 0.255 RESID 56 (E): H 7.818 7.818 8.040 -0.222 RESID 57 (I): N 120.599 120.599 120.161 0.438 RESID 57 (I): HA 3.754 3.754 3.719 0.035 RESID 57 (I): C 178.258 178.258 177.928 0.330 RESID 57 (I): CA 65.137 65.137 64.842 0.295 RESID 57 (I): CB 37.785 37.785 38.057 -0.272 RESID 57 (I): H 8.473 8.473 7.945 0.528 RESID 58 (F): N 119.247 119.247 121.252 -2.005 RESID 58 (F): HA 3.672 3.672 3.938 -0.266 RESID 58 (F): C 176.228 176.228 177.243 -1.015 RESID 58 (F): CA 63.297 63.297 62.310 0.987 RESID 58 (F): CB 39.522 39.522 39.118 0.404 RESID 58 (F): H 8.743 8.743 8.704 0.039 RESID 59 (Q): N 114.777 114.777 118.034 -3.257 RESID 59 (Q): HA 3.978 3.978 4.059 -0.081 RESID 59 (Q): C 178.635 178.635 178.307 0.328 RESID 59 (Q): CA 58.663 58.663 58.675 -0.012 RESID 59 (Q): CB 28.556 28.556 28.638 -0.082 RESID 59 (Q): H 8.242 8.242 8.800 -0.558 RESID 60 (G): N 104.007 104.007 104.795 -0.788 RESID 60 (G): C 175.522 175.522 175.035 0.487 RESID 60 (G): CA 46.312 46.312 46.329 -0.017 RESID 60 (G): H 7.868 7.868 7.529 0.339 RESID 61 (L): N 117.402 117.402 118.137 -0.735 RESID 61 (L): HA 4.281 4.281 4.197 0.084 RESID 61 (L): C 179.073 179.073 177.444 1.629 RESID 61 (L): CA 55.473 55.473 55.348 0.125 RESID 61 (L): CB 44.132 44.132 42.057 2.075 RESID 61 (L): H 7.740 7.740 7.149 0.591 RESID 62 (D): N 116.375 116.375 120.493 -4.118 RESID 62 (D): HA 4.548 4.548 4.801 -0.253 RESID 62 (D): C 176.881 176.881 176.836 0.045 RESID 62 (D): CA 53.110 53.110 52.020 1.090 RESID 62 (D): CB 38.335 38.335 39.789 -1.454 RESID 62 (D): H 7.547 7.547 8.437 -0.890 RESID 63 (A): N 129.968 129.968 126.968 3.000 RESID 63 (A): HA 4.136 4.136 4.211 -0.075 RESID 63 (A): C 178.577 178.577 178.331 0.246 RESID 63 (A): CA 54.557 54.557 54.119 0.438 RESID 63 (A): CB 19.137 19.137 18.959 0.178 RESID 63 (A): H 8.109 8.109 7.912 0.197 RESID 64 (N): N 111.009 111.009 114.063 -3.054 RESID 64 (N): HA 4.753 4.753 4.748 0.005 RESID 64 (N): C 174.635 174.635 174.428 0.207 RESID 64 (N): CA 51.656 51.656 52.888 -1.232 RESID 64 (N): CB 36.949 36.949 38.964 -2.015 RESID 64 (N): H 7.812 7.812 8.092 -0.280 RESID 65 (Q): N 113.778 113.778 115.414 -1.636 RESID 65 (Q): HA 4.004 4.004 4.246 -0.242 RESID 65 (Q): C 175.030 175.030 174.974 0.056 RESID 65 (Q): CA 57.411 57.411 57.117 0.293 RESID 65 (Q): CB 26.515 26.515 25.865 0.650 RESID 65 (Q): H 7.713 7.713 7.694 0.019 RESID 66 (D): N 117.958 117.958 119.217 -1.259 RESID 66 (D): HA 4.830 4.830 4.733 0.097 RESID 66 (D): C 177.234 177.234 176.658 0.576 RESID 66 (D): CA 52.870 52.870 54.495 -1.625 RESID 66 (D): CB 40.725 40.725 41.685 -0.960 RESID 66 (D): H 8.491 8.491 8.234 0.257 RESID 67 (E): N 115.206 115.206 117.689 -2.483 RESID 67 (E): HA 3.820 3.820 4.297 -0.477 RESID 67 (E): C 174.986 174.986 174.500 0.486 RESID 67 (E): CA 58.201 58.201 57.754 0.447 RESID 67 (E): CB 27.039 27.039 27.651 -0.612 RESID 67 (E): H 10.173 10.173 8.908 1.265 RESID 68 (Q): N 114.196 114.196 114.049 0.147 RESID 68 (Q): HA 5.125 5.125 4.992 0.133 RESID 68 (Q): C 174.434 174.434 174.317 0.117 RESID 68 (Q): CA 53.899 53.899 54.122 -0.223 RESID 68 (Q): CB 32.178 32.178 31.618 0.560 RESID 68 (Q): H 7.995 7.995 7.882 0.113 RESID 69 (V): N 125.989 125.989 125.123 0.866 RESID 69 (V): C 176.103 176.103 173.452 2.651 RESID 69 (V): CA 61.147 61.147 61.008 0.139 RESID 69 (V): CB 33.276 33.276 33.047 0.229 RESID 69 (V): H 10.127 10.127 8.620 1.507 RESID 70 (D): N 128.294 128.294 128.225 0.069 RESID 70 (D): HA 4.892 4.892 4.588 0.304 RESID 70 (D): C 175.093 175.093 177.381 -2.288 RESID 70 (D): CA 52.619 52.619 53.157 -0.538 RESID 70 (D): CB 39.240 39.240 43.257 -4.017 RESID 70 (D): H 8.923 8.923 8.770 0.153 RESID 71 (F): N 117.642 117.642 119.603 -1.961 RESID 71 (F): HA 3.190 3.190 4.393 -1.203 RESID 71 (F): C 176.226 176.226 177.539 -1.313 RESID 71 (F): CA 63.056 63.056 61.931 1.125 RESID 71 (F): CB 38.714 38.714 39.266 -0.552 RESID 71 (F): H 9.164 9.164 8.726 0.438 RESID 72 (Q): N 114.740 114.740 119.536 -4.796 RESID 72 (Q): HA 3.699 3.699 4.091 -0.392 RESID 72 (Q): C 179.845 179.845 177.760 2.085 RESID 72 (Q): CA 59.465 59.465 59.556 -0.091 RESID 72 (Q): CB 27.756 27.756 28.555 -0.799 RESID 72 (Q): H 7.792 7.792 9.074 -1.282 RESID 73 (E): N 120.553 120.553 119.116 1.437 RESID 73 (E): HA 4.045 4.045 4.002 0.043 RESID 73 (E): C 179.372 179.372 178.747 0.625 RESID 73 (E): CA 58.743 58.743 58.988 -0.245 RESID 73 (E): CB 29.922 29.922 29.156 0.766 RESID 73 (E): H 8.583 8.583 8.321 0.262 RESID 74 (F): N 120.120 120.120 119.384 0.736 RESID 74 (F): HA 3.900 3.900 3.882 0.018 RESID 74 (F): C 176.640 176.640 177.414 -0.774 RESID 74 (F): CA 60.448 60.448 61.496 -1.048 RESID 74 (F): CB 39.429 39.429 37.785 1.644 RESID 74 (F): H 8.711 8.711 8.595 0.116 RESID 75 (I): N 120.081 120.081 120.143 -0.062 RESID 75 (I): HA 2.919 2.919 3.702 -0.783 RESID 75 (I): C 177.055 177.055 177.704 -0.649 RESID 75 (I): CA 65.937 65.937 65.451 0.486 RESID 75 (I): CB 36.768 36.768 37.766 -0.998 RESID 75 (I): H 7.569 7.569 7.876 -0.307 RESID 76 (S): N 112.918 112.918 115.743 -2.825 RESID 76 (S): HA 4.102 4.102 4.128 -0.026 RESID 76 (S): C 176.466 176.466 176.476 -0.010 RESID 76 (S): CA 62.401 62.401 61.585 0.816 RESID 76 (S): CB 62.636 62.636 62.931 -0.294 RESID 76 (S): H 7.311 7.311 7.563 -0.252 RESID 77 (L): N 121.419 121.419 123.494 -2.075 RESID 77 (L): HA 4.062 4.062 4.117 -0.055 RESID 77 (L): C 177.621 177.621 178.209 -0.588 RESID 77 (L): CA 56.628 56.628 58.156 -1.528 RESID 77 (L): CB 40.382 40.382 41.442 -1.060 RESID 77 (L): H 7.248 7.248 7.496 -0.248 RESID 78 (V): N 118.776 118.776 119.021 -0.245 RESID 78 (V): HA 3.034 3.034 3.737 -0.703 RESID 78 (V): C 176.890 176.890 177.803 -0.913 RESID 78 (V): CA 67.097 67.097 66.750 0.347 RESID 78 (V): CB 30.270 30.270 30.663 -0.393 RESID 78 (V): H 7.145 7.145 7.862 -0.717 RESID 79 (A): N 119.829 119.829 123.552 -3.723 RESID 79 (A): HA 3.863 3.863 4.048 -0.185 RESID 79 (A): C 179.511 179.511 179.743 -0.232 RESID 79 (A): CA 56.218 56.218 55.432 0.786 RESID 79 (A): CB 18.463 18.463 18.067 0.396 RESID 79 (A): H 8.040 8.040 7.724 0.316 RESID 80 (I): N 117.254 117.254 119.569 -2.315 RESID 80 (I): HA 3.635 3.635 3.694 -0.059 RESID 80 (I): C 178.887 178.887 178.088 0.799 RESID 80 (I): CA 65.287 65.287 64.137 1.150 RESID 80 (I): CB 38.870 38.870 37.294 1.576 RESID 80 (I): H 7.434 7.434 8.219 -0.785 RESID 81 (A): N 122.473 122.473 122.494 -0.021 RESID 81 (A): HA 3.957 3.957 4.015 -0.058 RESID 81 (A): C 178.999 178.999 179.828 -0.829 RESID 81 (A): CA 54.892 54.892 55.346 -0.455 RESID 81 (A): CB 19.157 19.157 18.532 0.625 RESID 81 (A): H 8.528 8.528 8.273 0.255 RESID 82 (L): N 118.533 118.533 118.297 0.236 RESID 82 (L): HA 4.089 4.089 4.002 0.087 RESID 82 (L): C 178.607 178.607 179.656 -1.049 RESID 82 (L): CA 57.813 57.813 57.632 0.181 RESID 82 (L): CB 42.664 42.664 41.561 1.103 RESID 82 (L): H 8.959 8.959 8.670 0.289 RESID 83 (K): N 117.856 117.856 120.322 -2.466 RESID 83 (K): HA 4.062 4.062 4.075 -0.013 RESID 83 (K): C 178.808 178.808 178.810 -0.002 RESID 83 (K): CA 60.462 60.462 59.823 0.639 RESID 83 (K): CB 32.416 32.416 32.332 0.084 RESID 83 (K): H 7.848 7.848 8.310 -0.462 RESID 84 (A): N 120.485 120.485 120.043 0.442 RESID 84 (A): HA 4.266 4.266 4.122 0.144 RESID 84 (A): C 179.515 179.515 179.203 0.312 RESID 84 (A): CA 54.766 54.766 54.703 0.063 RESID 84 (A): CB 18.367 18.367 18.207 0.160 RESID 84 (A): H 7.672 7.672 8.279 -0.607 RESID 85 (A): N 120.214 120.214 121.728 -1.514 RESID 85 (A): HA 4.145 4.145 4.071 0.074 RESID 85 (A): C 179.546 179.546 179.733 -0.187 RESID 85 (A): CA 54.454 54.454 54.557 -0.103 RESID 85 (A): CB 18.272 18.272 18.775 -0.503 RESID 85 (A): H 8.378 8.378 7.771 0.607 RESID 86 (H): N 116.570 116.570 116.958 -0.388 RESID 86 (H): HA 4.061 4.061 4.617 -0.556 RESID 86 (H): C 176.156 176.156 176.402 -0.246 RESID 86 (H): CA 58.740 58.740 58.227 0.513 RESID 86 (H): CB 30.666 30.666 30.518 0.148 RESID 86 (H): H 8.076 8.076 8.163 -0.087 RESID 87 (Y): N 118.553 118.553 121.463 -2.910 RESID 87 (Y): HA 4.260 4.260 4.368 -0.108 RESID 87 (Y): C 176.610 176.610 175.594 1.016 RESID 87 (Y): CA 59.697 59.697 56.019 3.678 RESID 87 (Y): CB 38.323 38.323 37.211 1.113 RESID 87 (Y): H 7.894 7.894 7.769 0.125 RESID 88 (H): N 116.416 116.416 116.724 -0.308 RESID 88 (H): HA 4.557 4.557 4.510 0.047 RESID 88 (H): C 175.523 175.523 175.817 -0.294 RESID 88 (H): CA 56.819 56.819 56.458 0.361 RESID 88 (H): CB 29.863 29.863 27.587 2.276 RESID 88 (H): H 7.939 7.939 8.142 -0.203 RESID 89 (T): N 111.235 111.235 113.449 -2.214 RESID 89 (T): HA 4.209 4.209 4.072 0.137 RESID 89 (T): C 174.416 174.416 173.712 0.704 RESID 89 (T): CA 62.637 62.637 61.994 0.643 RESID 89 (T): CB 69.854 69.854 68.850 1.004 RESID 89 (T): H 7.695 7.695 7.643 0.052 RESID 90 (H): N 120.273 120.273 116.593 3.680 RESID 90 (H): HA 4.583 4.583 4.277 0.306 RESID 90 (H): C 174.189 174.189 174.920 -0.731 RESID 90 (H): CA 56.108 56.108 56.323 -0.215 RESID 90 (H): CB 29.837 29.837 28.613 1.224 RESID 90 (H): H 8.100 8.100 7.661 0.439 RESID 91 (K): N 122.167 122.167 122.528 -0.361 RESID 91 (K): HA 4.224 4.224 4.263 -0.039 RESID 91 (K): C 175.189 175.189 176.869 -1.680 RESID 91 (K): CA 56.221 56.221 58.124 -1.903 RESID 91 (K): CB 33.029 33.029 33.099 -0.070 RESID 91 (K): H 8.024 8.024 8.489 -0.465 N HA C CA CB H RESID 3 (K): -4.467 ----- ----- 2.066 -1.245 0.820 RESID 6 (E): ----- 0.126 2.549 0.171 0.121 ----- RESID 7 (H): 2.193 0.267 -0.523 1.649 0.271 0.009 RESID 8 (L): -3.413 0.072 -0.420 0.015 -0.998 0.014 RESID 9 (E): -1.141 -0.118 -0.308 0.360 -0.017 0.045 RESID 10 (G): -2.716 ----- -0.483 -0.088 ----- 0.508 RESID 11 (I): -2.132 0.120 -0.505 3.186 0.409 -0.475 RESID 12 (V): -0.796 -0.218 0.082 -0.176 -0.013 -0.656 RESID 13 (N): -0.493 0.124 1.057 0.270 -0.462 0.555 RESID 14 (I): 0.898 ----- -0.178 0.817 -0.117 0.324 RESID 15 (F): 0.765 ----- ----- 2.685 3.091 0.039 RESID 16 (H): ----- -0.040 0.131 -1.645 -1.215 ----- RESID 17 (Q): 1.312 ----- 0.502 0.821 -0.616 0.622 RESID 18 (Y): -2.835 ----- ----- 1.510 ----- -0.442 RESID 29 (S): ----- -0.162 -0.965 0.622 0.316 ----- RESID 30 (K): 0.507 0.000 0.230 2.567 -2.705 1.223 RESID 31 (G): -2.059 ----- 0.864 -0.196 ----- 0.402 RESID 32 (E): -0.515 -0.090 -0.150 0.801 2.026 -0.311 RESID 33 (L): -3.159 -0.214 -0.145 -0.268 0.287 1.166 RESID 34 (K): -0.658 -0.008 0.294 0.798 -0.124 0.101 RESID 35 (Q): -1.355 0.209 -2.028 0.501 -0.413 -0.364 RESID 36 (L): -0.114 -0.368 0.609 2.099 -0.021 0.184 RESID 37 (L): -0.288 -0.160 -1.115 0.754 0.912 0.317 RESID 38 (T): -3.282 0.118 -0.009 0.218 0.374 -0.422 RESID 39 (K): -3.042 0.054 0.962 0.333 -0.066 0.380 RESID 40 (E): -8.670 0.754 2.184 -0.741 0.008 0.230 RESID 41 (L): -1.721 -0.253 -0.126 0.044 0.985 -0.084 RESID 42 (A): -4.257 0.029 0.400 0.656 0.935 -1.476 RESID 43 (N): 0.517 0.035 -0.188 0.179 0.174 0.580 RESID 44 (T): -0.249 -0.327 -0.589 1.911 -0.993 -0.002 RESID 45 (I): -2.891 0.121 -0.406 -1.947 -1.188 0.003 RESID 46 (K): -2.068 0.131 0.583 -0.142 0.698 -0.090 RESID 47 (N): -1.789 0.184 -0.556 -0.135 -0.176 -0.071 RESID 48 (I): -4.823 0.068 -2.205 -0.809 0.376 -0.412 RESID 49 (K): -1.526 -0.109 0.865 0.901 0.106 -0.495 RESID 50 (D): -1.539 -0.089 0.079 -1.014 -0.098 -0.433 RESID 51 (K): -1.321 -0.021 -0.548 0.135 0.424 -0.358 RESID 52 (A): -2.093 0.135 1.114 -0.127 0.639 0.153 RESID 53 (V): 0.011 0.058 -0.183 -0.473 0.534 -0.333 RESID 54 (I): -2.321 -0.038 -0.146 -1.774 -0.812 -1.120 RESID 55 (D): -2.248 -0.022 0.062 0.388 -0.237 -0.350 RESID 56 (E): 0.372 0.015 0.306 0.378 0.255 -0.222 RESID 57 (I): 0.438 0.035 0.330 0.295 -0.272 0.528 RESID 58 (F): -2.005 -0.266 -1.015 0.987 0.404 0.039 RESID 59 (Q): -3.257 -0.081 0.328 -0.012 -0.082 -0.558 RESID 60 (G): -0.788 ----- 0.487 -0.017 ----- 0.339 RESID 61 (L): -0.735 0.084 1.629 0.125 2.075 0.591 RESID 62 (D): -4.118 -0.253 0.045 1.090 -1.454 -0.890 RESID 63 (A): 3.000 -0.075 0.246 0.438 0.178 0.197 RESID 64 (N): -3.054 0.005 0.207 -1.232 -2.015 -0.280 RESID 65 (Q): -1.636 -0.242 0.056 0.293 0.650 0.019 RESID 66 (D): -1.259 0.097 0.576 -1.625 -0.960 0.257 RESID 67 (E): -2.483 -0.477 0.486 0.447 -0.612 1.265 RESID 68 (Q): 0.147 0.133 0.117 -0.223 0.560 0.113 RESID 69 (V): 0.866 ----- 2.651 0.139 0.229 1.507 RESID 70 (D): 0.069 0.304 -2.288 -0.538 -4.017 0.153 RESID 71 (F): -1.961 -1.203 -1.313 1.125 -0.552 0.438 RESID 72 (Q): -4.796 -0.392 2.085 -0.091 -0.799 -1.282 RESID 73 (E): 1.437 0.043 0.625 -0.245 0.766 0.262 RESID 74 (F): 0.736 0.018 -0.774 -1.048 1.644 0.116 RESID 75 (I): -0.062 -0.783 -0.649 0.486 -0.998 -0.307 RESID 76 (S): -2.825 -0.026 -0.010 0.816 -0.294 -0.252 RESID 77 (L): -2.075 -0.055 -0.588 -1.528 -1.060 -0.248 RESID 78 (V): -0.245 -0.703 -0.913 0.347 -0.393 -0.717 RESID 79 (A): -3.723 -0.185 -0.232 0.786 0.396 0.316 RESID 80 (I): -2.315 -0.059 0.799 1.150 1.576 -0.785 RESID 81 (A): -0.021 -0.058 -0.829 -0.455 0.625 0.255 RESID 82 (L): 0.236 0.087 -1.049 0.181 1.103 0.289 RESID 83 (K): -2.466 -0.013 -0.002 0.639 0.084 -0.462 RESID 84 (A): 0.442 0.144 0.312 0.063 0.160 -0.607 RESID 85 (A): -1.514 0.074 -0.187 -0.103 -0.503 0.607 RESID 86 (H): -0.388 -0.556 -0.246 0.513 0.148 -0.087 RESID 87 (Y): -2.910 -0.108 1.016 3.678 1.113 0.125 RESID 88 (H): -0.308 0.047 -0.294 0.361 2.276 -0.203 RESID 89 (T): -2.214 0.137 0.704 0.643 1.004 0.052 RESID 90 (H): 3.680 0.306 -0.731 -0.215 1.224 0.439 RESID 91 (K): -0.361 -0.039 -1.680 -1.903 -0.070 -0.465 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 74 Average Difference: 1.350 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 75 Average Difference: 0.049 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 75 Average Difference: -0.017 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 78 Average Difference: -0.268 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 74 Average Difference: -0.001 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 74 Average Difference: -0.004 +/- 0.550 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.556 0.009 RESID 2 (T): C 174.673 174.673 173.840 0.833 RESID 2 (T): CA 61.576 61.576 62.864 -1.288 RESID 2 (T): CB 66.138 66.138 69.675 -3.537 RESID 3 (K): N 120.222 120.222 124.921 -4.699 RESID 3 (K): CA 58.521 58.521 56.265 2.256 RESID 3 (K): CB 31.690 31.690 32.879 -1.189 RESID 3 (K): H 9.200 9.200 8.317 0.883 RESID 6 (E): HA 4.104 4.104 3.883 0.221 RESID 6 (E): C 180.470 180.470 178.597 1.873 RESID 6 (E): CA 59.835 59.835 59.127 0.708 RESID 6 (E): CB 29.651 29.651 29.322 0.329 RESID 7 (H): N 119.058 119.058 117.466 1.592 RESID 7 (H): HA 4.790 4.790 4.394 0.396 RESID 7 (H): C 177.658 177.658 177.885 -0.227 RESID 7 (H): CA 59.706 59.706 59.011 0.695 RESID 7 (H): CB 29.933 29.933 29.660 0.274 RESID 7 (H): H 7.849 7.849 7.453 0.396 RESID 8 (L): N 117.004 117.004 120.744 -3.740 RESID 8 (L): HA 4.082 4.082 3.952 0.130 RESID 8 (L): C 178.343 178.343 178.947 -0.604 RESID 8 (L): CA 58.328 58.328 57.937 0.391 RESID 8 (L): CB 40.708 40.708 41.777 -1.069 RESID 8 (L): H 8.193 8.193 7.981 0.212 RESID 9 (E): N 117.814 117.814 118.586 -0.772 RESID 9 (E): HA 3.830 3.830 3.985 -0.155 RESID 9 (E): C 178.601 178.601 179.364 -0.763 RESID 9 (E): CA 59.424 59.424 58.894 0.530 RESID 9 (E): CB 29.311 29.311 29.480 -0.168 RESID 9 (E): H 8.360 8.360 8.845 -0.485 RESID 10 (G): N 106.127 106.127 107.989 -1.862 RESID 10 (G): C 175.996 175.996 176.318 -0.322 RESID 10 (G): CA 46.933 46.933 46.903 0.030 RESID 10 (G): H 7.946 7.946 7.944 0.002 RESID 11 (I): N 120.980 120.980 122.588 -1.608 RESID 11 (I): HA 3.649 3.649 3.804 -0.155 RESID 11 (I): C 177.411 177.411 177.443 -0.032 RESID 11 (I): CA 66.602 66.602 62.802 3.800 RESID 11 (I): CB 37.470 37.470 37.087 0.384 RESID 11 (I): H 7.627 7.627 7.479 0.148 RESID 12 (V): N 119.322 119.322 119.133 0.189 RESID 12 (V): HA 3.536 3.536 3.186 0.350 RESID 12 (V): C 178.052 178.052 177.770 0.282 RESID 12 (V): CA 67.433 67.433 65.805 1.628 RESID 12 (V): CB 31.442 31.442 30.557 0.885 RESID 12 (V): H 7.785 7.785 7.992 -0.207 RESID 13 (N): N 117.258 117.258 119.096 -1.838 RESID 13 (N): HA 4.636 4.636 4.489 0.147 RESID 13 (N): C 178.709 178.709 177.787 0.922 RESID 13 (N): CA 56.426 56.426 56.079 0.347 RESID 13 (N): CB 38.158 38.158 38.582 -0.424 RESID 13 (N): H 8.801 8.801 7.789 1.012 RESID 14 (I): N 121.397 121.397 116.568 4.829 RESID 14 (I): C 177.379 177.379 177.603 -0.224 RESID 14 (I): CA 65.162 65.162 64.400 0.762 RESID 14 (I): CB 37.368 37.368 37.347 0.021 RESID 14 (I): H 8.354 8.354 7.464 0.890 RESID 15 (F): N 119.519 119.519 120.731 -1.212 RESID 15 (F): CA 63.141 63.141 59.377 3.764 RESID 15 (F): CB 40.761 40.761 37.239 3.522 RESID 15 (F): H 8.217 8.217 7.972 0.245 RESID 16 (H): HA 4.381 4.381 4.463 -0.082 RESID 16 (H): C 176.628 176.628 177.065 -0.437 RESID 16 (H): CA 57.904 57.904 58.538 -0.634 RESID 16 (H): CB 29.175 29.175 30.153 -0.978 RESID 17 (Q): N 118.990 118.990 118.590 0.400 RESID 17 (Q): C 177.654 177.654 177.775 -0.121 RESID 17 (Q): CA 58.554 58.554 58.324 0.230 RESID 17 (Q): CB 28.563 28.563 28.976 -0.413 RESID 17 (Q): H 8.271 8.271 7.732 0.539 RESID 18 (Y): N 113.437 113.437 114.966 -1.529 RESID 18 (Y): CA 60.686 60.686 58.372 2.314 RESID 18 (Y): H 7.295 7.295 7.648 -0.353 RESID 29 (S): HA 4.784 4.784 4.809 -0.025 RESID 29 (S): C 174.623 174.623 175.414 -0.791 RESID 29 (S): CA 57.281 57.281 56.301 0.980 RESID 29 (S): CB 65.512 65.512 65.258 0.254 RESID 30 (K): N 121.648 121.648 123.278 -1.630 RESID 30 (K): HA 3.474 3.474 3.443 0.031 RESID 30 (K): C 178.587 178.587 178.308 0.279 RESID 30 (K): CA 61.548 61.548 58.951 2.597 RESID 30 (K): CB 29.092 29.092 31.511 -2.418 RESID 30 (K): H 9.160 9.160 8.602 0.558 RESID 31 (G): N 104.707 104.707 106.550 -1.843 RESID 31 (G): C 177.299 177.299 176.227 1.072 RESID 31 (G): CA 47.077 47.077 47.253 -0.176 RESID 31 (G): H 8.384 8.384 8.490 -0.106 RESID 32 (E): N 121.690 121.690 122.893 -1.203 RESID 32 (E): HA 4.134 4.134 4.196 -0.062 RESID 32 (E): C 178.989 178.989 179.012 -0.023 RESID 32 (E): CA 59.293 59.293 58.504 0.789 RESID 32 (E): CB 31.281 31.281 28.928 2.353 RESID 32 (E): H 7.600 7.600 7.757 -0.157 RESID 33 (L): N 118.564 118.564 121.914 -3.350 RESID 33 (L): HA 4.100 4.100 4.112 -0.012 RESID 33 (L): C 178.219 178.219 178.429 -0.210 RESID 33 (L): CA 57.834 57.834 58.181 -0.347 RESID 33 (L): CB 42.489 42.489 41.813 0.676 RESID 33 (L): H 8.849 8.849 7.640 1.209 RESID 34 (K): N 118.827 118.827 119.428 -0.601 RESID 34 (K): HA 3.793 3.793 3.824 -0.031 RESID 34 (K): C 179.113 179.113 179.061 0.052 RESID 34 (K): CA 60.922 60.922 59.587 1.335 RESID 34 (K): CB 32.022 32.022 31.855 0.167 RESID 34 (K): H 8.692 8.692 8.345 0.347 RESID 35 (Q): N 118.707 118.707 119.939 -1.232 RESID 35 (Q): HA 4.222 4.222 4.009 0.213 RESID 35 (Q): C 176.213 176.213 178.494 -2.281 RESID 35 (Q): CA 59.489 59.489 59.178 0.311 RESID 35 (Q): CB 28.259 28.259 28.554 -0.295 RESID 35 (Q): H 7.641 7.641 8.249 -0.608 RESID 36 (L): N 120.554 120.554 120.526 0.028 RESID 36 (L): HA 2.783 2.783 4.083 -1.300 RESID 36 (L): C 179.360 179.360 179.101 0.259 RESID 36 (L): CA 59.798 59.798 58.153 1.645 RESID 36 (L): CB 41.857 41.857 42.326 -0.469 RESID 36 (L): H 7.820 7.820 7.858 -0.038 RESID 37 (L): N 117.542 117.542 117.461 0.081 RESID 37 (L): HA 3.689 3.689 3.986 -0.297 RESID 37 (L): C 178.394 178.394 179.552 -1.158 RESID 37 (L): CA 58.947 58.947 58.152 0.795 RESID 37 (L): CB 42.436 42.436 41.672 0.764 RESID 37 (L): H 9.069 9.069 8.728 0.341 RESID 38 (T): N 107.117 107.117 109.255 -2.138 RESID 38 (T): HA 4.177 4.177 3.997 0.180 RESID 38 (T): C 176.080 176.080 175.995 0.085 RESID 38 (T): CA 65.578 65.578 65.452 0.126 RESID 38 (T): CB 69.186 69.186 69.112 0.074 RESID 38 (T): H 7.831 7.831 8.352 -0.521 RESID 39 (K): N 116.737 116.737 118.510 -1.773 RESID 39 (K): HA 4.427 4.427 4.400 0.027 RESID 39 (K): C 179.005 179.005 178.807 0.198 RESID 39 (K): CA 57.525 57.525 58.022 -0.497 RESID 39 (K): CB 33.416 33.416 32.880 0.536 RESID 39 (K): H 8.061 8.061 7.609 0.452 RESID 40 (E): N 111.150 111.150 118.382 -7.232 RESID 40 (E): HA 5.037 5.037 4.473 0.564 RESID 40 (E): C 179.085 179.085 177.530 1.555 RESID 40 (E): CA 56.655 56.655 57.748 -1.093 RESID 40 (E): CB 30.830 30.830 30.961 -0.131 RESID 40 (E): H 8.423 8.423 8.545 -0.122 RESID 41 (L): N 118.592 118.592 119.731 -1.139 RESID 41 (L): HA 4.375 4.375 4.712 -0.337 RESID 41 (L): C 177.414 177.414 177.624 -0.210 RESID 41 (L): CA 53.872 53.872 53.581 0.291 RESID 41 (L): CB 42.637 42.637 41.659 0.978 RESID 41 (L): H 7.588 7.588 7.766 -0.178 RESID 42 (A): N 119.305 119.305 124.207 -4.902 RESID 42 (A): HA 4.038 4.038 4.012 0.026 RESID 42 (A): C 177.989 177.989 177.690 0.299 RESID 42 (A): CA 55.064 55.064 55.049 0.015 RESID 42 (A): CB 19.532 19.532 18.852 0.680 RESID 42 (A): H 6.796 6.796 8.108 -1.312 RESID 43 (N): N 113.067 113.067 113.088 -0.021 RESID 43 (N): HA 4.888 4.888 4.871 0.017 RESID 43 (N): C 175.178 175.178 175.544 -0.366 RESID 43 (N): CA 53.222 53.222 53.227 -0.005 RESID 43 (N): CB 39.279 39.279 39.264 0.015 RESID 43 (N): H 9.156 9.156 8.514 0.642 RESID 44 (T): N 115.195 115.195 117.198 -2.003 RESID 44 (T): HA 4.147 4.147 4.713 -0.566 RESID 44 (T): C 173.309 173.309 174.489 -1.180 RESID 44 (T): CA 65.449 65.449 65.061 0.388 RESID 44 (T): CB 70.265 70.265 70.320 -0.055 RESID 44 (T): H 7.744 7.744 7.848 -0.104 RESID 45 (I): N 120.137 120.137 122.613 -2.476 RESID 45 (I): HA 4.218 4.218 4.142 0.076 RESID 45 (I): C 175.119 175.119 175.364 -0.245 RESID 45 (I): CA 59.388 59.388 61.501 -2.113 RESID 45 (I): CB 37.743 37.743 38.901 -1.158 RESID 45 (I): H 7.406 7.406 7.339 0.067 RESID 46 (K): N 125.269 125.269 128.562 -3.293 RESID 46 (K): HA 4.106 4.106 4.161 -0.055 RESID 46 (K): C 176.721 176.721 176.157 0.564 RESID 46 (K): CA 57.389 57.389 57.248 0.141 RESID 46 (K): CB 32.862 32.862 32.543 0.319 RESID 46 (K): H 8.269 8.269 8.401 -0.132 RESID 47 (N): N 114.847 114.847 119.736 -4.889 RESID 47 (N): HA 4.559 4.559 4.407 0.152 RESID 47 (N): C 175.329 175.329 175.332 -0.003 RESID 47 (N): CA 54.228 54.228 53.761 0.467 RESID 47 (N): CB 37.152 37.152 38.330 -1.178 RESID 47 (N): H 8.657 8.657 8.881 -0.224 RESID 48 (I): N 112.663 112.663 117.795 -5.132 RESID 48 (I): HA 3.890 3.890 3.936 -0.046 RESID 48 (I): C 174.089 174.089 175.544 -1.455 RESID 48 (I): CA 61.354 61.354 61.902 -0.548 RESID 48 (I): CB 38.299 38.299 37.828 0.471 RESID 48 (I): H 7.080 7.080 7.616 -0.536 RESID 49 (K): N 114.781 114.781 116.578 -1.797 RESID 49 (K): HA 4.176 4.176 4.371 -0.195 RESID 49 (K): C 176.784 176.784 175.682 1.102 RESID 49 (K): CA 56.874 56.874 55.146 1.728 RESID 49 (K): CB 32.225 32.225 31.975 0.250 RESID 49 (K): H 7.637 7.637 7.837 -0.200 RESID 50 (D): N 120.943 120.943 121.573 -0.630 RESID 50 (D): HA 4.587 4.587 4.726 -0.139 RESID 50 (D): C 176.654 176.654 176.204 0.450 RESID 50 (D): CA 54.057 54.057 53.492 0.565 RESID 50 (D): CB 41.804 41.804 43.341 -1.537 RESID 50 (D): H 7.822 7.822 7.850 -0.028 RESID 51 (K): N 125.872 125.872 126.272 -0.400 RESID 51 (K): HA 3.906 3.906 4.048 -0.142 RESID 51 (K): C 177.317 177.317 177.999 -0.682 RESID 51 (K): CA 59.535 59.535 58.460 1.075 RESID 51 (K): CB 32.695 32.695 32.225 0.470 RESID 51 (K): H 8.537 8.537 8.870 -0.333 RESID 52 (A): N 119.034 119.034 121.705 -2.671 RESID 52 (A): HA 4.217 4.217 4.134 0.083 RESID 52 (A): C 180.462 180.462 179.018 1.444 RESID 52 (A): CA 54.727 54.727 55.185 -0.458 RESID 52 (A): CB 18.621 18.621 18.326 0.295 RESID 52 (A): H 8.494 8.494 8.634 -0.140 RESID 53 (V): N 119.033 119.033 119.587 -0.554 RESID 53 (V): HA 3.765 3.765 3.714 0.051 RESID 53 (V): C 178.089 178.089 177.762 0.327 RESID 53 (V): CA 65.786 65.786 66.392 -0.606 RESID 53 (V): CB 31.838 31.838 31.924 -0.086 RESID 53 (V): H 7.426 7.426 7.159 0.267 RESID 54 (I): N 118.447 118.447 120.196 -1.749 RESID 54 (I): HA 3.560 3.560 3.539 0.021 RESID 54 (I): C 177.675 177.675 177.509 0.166 RESID 54 (I): CA 64.200 64.200 65.636 -1.436 RESID 54 (I): CB 36.602 36.602 37.295 -0.693 RESID 54 (I): H 7.529 7.529 8.559 -1.030 RESID 55 (D): N 118.421 118.421 120.147 -1.726 RESID 55 (D): HA 4.319 4.319 4.354 -0.035 RESID 55 (D): C 178.704 178.704 178.435 0.269 RESID 55 (D): CA 58.095 58.095 58.081 0.014 RESID 55 (D): CB 40.211 40.211 40.819 -0.608 RESID 55 (D): H 8.117 8.117 8.158 -0.041 RESID 56 (E): N 119.992 119.992 119.087 0.905 RESID 56 (E): HA 4.079 4.079 4.030 0.049 RESID 56 (E): C 179.945 179.945 179.364 0.581 RESID 56 (E): CA 59.549 59.549 59.399 0.150 RESID 56 (E): CB 29.686 29.686 29.518 0.168 RESID 56 (E): H 7.818 7.818 7.857 -0.039 RESID 57 (I): N 120.599 120.599 119.613 0.986 RESID 57 (I): HA 3.754 3.754 3.708 0.046 RESID 57 (I): C 178.258 178.258 177.840 0.418 RESID 57 (I): CA 65.137 65.137 64.648 0.489 RESID 57 (I): CB 37.785 37.785 38.049 -0.264 RESID 57 (I): H 8.473 8.473 7.890 0.583 RESID 58 (F): N 119.247 119.247 120.527 -1.280 RESID 58 (F): HA 3.672 3.672 3.831 -0.159 RESID 58 (F): C 176.228 176.228 177.369 -1.141 RESID 58 (F): CA 63.297 63.297 62.199 1.098 RESID 58 (F): CB 39.522 39.522 39.084 0.438 RESID 58 (F): H 8.743 8.743 8.555 0.188 RESID 59 (Q): N 114.777 114.777 116.358 -1.581 RESID 59 (Q): HA 3.978 3.978 3.943 0.035 RESID 59 (Q): C 178.635 178.635 178.122 0.513 RESID 59 (Q): CA 58.663 58.663 58.310 0.353 RESID 59 (Q): CB 28.556 28.556 28.707 -0.152 RESID 59 (Q): H 8.242 8.242 8.787 -0.545 RESID 60 (G): N 104.007 104.007 104.909 -0.902 RESID 60 (G): C 175.522 175.522 175.065 0.457 RESID 60 (G): CA 46.312 46.312 45.774 0.538 RESID 60 (G): H 7.868 7.868 7.443 0.425 RESID 61 (L): N 117.402 117.402 118.924 -1.522 RESID 61 (L): HA 4.281 4.281 4.230 0.051 RESID 61 (L): C 179.073 179.073 177.253 1.820 RESID 61 (L): CA 55.473 55.473 55.726 -0.253 RESID 61 (L): CB 44.132 44.132 42.151 1.982 RESID 61 (L): H 7.740 7.740 7.113 0.627 RESID 62 (D): N 116.375 116.375 120.061 -3.686 RESID 62 (D): HA 4.548 4.548 4.430 0.118 RESID 62 (D): C 176.881 176.881 176.240 0.641 RESID 62 (D): CA 53.110 53.110 52.365 0.745 RESID 62 (D): CB 38.335 38.335 39.267 -0.932 RESID 62 (D): H 7.547 7.547 8.214 -0.667 RESID 63 (A): N 129.968 129.968 128.319 1.649 RESID 63 (A): HA 4.136 4.136 4.152 -0.016 RESID 63 (A): C 178.577 178.577 178.329 0.248 RESID 63 (A): CA 54.557 54.557 54.010 0.547 RESID 63 (A): CB 19.137 19.137 18.870 0.267 RESID 63 (A): H 8.109 8.109 8.027 0.082 RESID 64 (N): N 111.009 111.009 115.275 -4.266 RESID 64 (N): HA 4.753 4.753 4.586 0.167 RESID 64 (N): C 174.635 174.635 174.786 -0.151 RESID 64 (N): CA 51.656 51.656 53.133 -1.476 RESID 64 (N): CB 36.949 36.949 39.015 -2.066 RESID 64 (N): H 7.812 7.812 8.069 -0.257 RESID 65 (Q): N 113.778 113.778 115.101 -1.323 RESID 65 (Q): HA 4.004 4.004 4.158 -0.154 RESID 65 (Q): C 175.030 175.030 174.800 0.230 RESID 65 (Q): CA 57.411 57.411 56.861 0.550 RESID 65 (Q): CB 26.515 26.515 25.961 0.554 RESID 65 (Q): H 7.713 7.713 7.781 -0.068 RESID 66 (D): N 117.958 117.958 120.538 -2.580 RESID 66 (D): HA 4.830 4.830 4.698 0.132 RESID 66 (D): C 177.234 177.234 176.212 1.022 RESID 66 (D): CA 52.870 52.870 53.502 -0.632 RESID 66 (D): CB 40.725 40.725 41.929 -1.204 RESID 66 (D): H 8.491 8.491 8.200 0.291 RESID 67 (E): N 115.206 115.206 117.181 -1.975 RESID 67 (E): HA 3.820 3.820 4.458 -0.638 RESID 67 (E): C 174.986 174.986 174.171 0.815 RESID 67 (E): CA 58.201 58.201 57.789 0.412 RESID 67 (E): CB 27.039 27.039 28.231 -1.192 RESID 67 (E): H 10.173 10.173 8.706 1.467 RESID 68 (Q): N 114.196 114.196 116.318 -2.122 RESID 68 (Q): HA 5.125 5.125 4.984 0.141 RESID 68 (Q): C 174.434 174.434 175.104 -0.670 RESID 68 (Q): CA 53.899 53.899 54.869 -0.970 RESID 68 (Q): CB 32.178 32.178 31.178 1.000 RESID 68 (Q): H 7.995 7.995 7.570 0.425 RESID 69 (V): N 125.989 125.989 119.513 6.476 RESID 69 (V): C 176.103 176.103 174.626 1.477 RESID 69 (V): CA 61.147 61.147 60.237 0.910 RESID 69 (V): CB 33.276 33.276 33.076 0.200 RESID 69 (V): H 10.127 10.127 8.758 1.369 RESID 70 (D): N 128.294 128.294 125.775 2.519 RESID 70 (D): HA 4.892 4.892 4.568 0.324 RESID 70 (D): C 175.093 175.093 177.707 -2.614 RESID 70 (D): CA 52.619 52.619 53.737 -1.118 RESID 70 (D): CB 39.240 39.240 43.366 -4.126 RESID 70 (D): H 8.923 8.923 8.081 0.842 RESID 71 (F): N 117.642 117.642 119.193 -1.551 RESID 71 (F): HA 3.190 3.190 4.060 -0.870 RESID 71 (F): C 176.226 176.226 177.951 -1.725 RESID 71 (F): CA 63.056 63.056 61.383 1.673 RESID 71 (F): CB 38.714 38.714 39.128 -0.414 RESID 71 (F): H 9.164 9.164 8.792 0.372 RESID 72 (Q): N 114.740 114.740 119.415 -4.675 RESID 72 (Q): HA 3.699 3.699 4.137 -0.438 RESID 72 (Q): C 179.845 179.845 177.899 1.946 RESID 72 (Q): CA 59.465 59.465 59.523 -0.058 RESID 72 (Q): CB 27.756 27.756 28.635 -0.879 RESID 72 (Q): H 7.792 7.792 8.813 -1.022 RESID 73 (E): N 120.553 120.553 119.812 0.741 RESID 73 (E): HA 4.045 4.045 4.120 -0.075 RESID 73 (E): C 179.372 179.372 178.959 0.413 RESID 73 (E): CA 58.743 58.743 59.143 -0.400 RESID 73 (E): CB 29.922 29.922 28.888 1.034 RESID 73 (E): H 8.583 8.583 8.479 0.104 RESID 74 (F): N 120.120 120.120 120.455 -0.335 RESID 74 (F): HA 3.900 3.900 4.271 -0.371 RESID 74 (F): C 176.640 176.640 177.351 -0.711 RESID 74 (F): CA 60.448 60.448 61.238 -0.790 RESID 74 (F): CB 39.429 39.429 38.980 0.449 RESID 74 (F): H 8.711 8.711 8.827 -0.116 RESID 75 (I): N 120.081 120.081 120.080 0.001 RESID 75 (I): HA 2.919 2.919 3.990 -1.071 RESID 75 (I): C 177.055 177.055 177.636 -0.581 RESID 75 (I): CA 65.937 65.937 65.170 0.767 RESID 75 (I): CB 36.768 36.768 37.915 -1.147 RESID 75 (I): H 7.569 7.569 7.881 -0.312 RESID 76 (S): N 112.918 112.918 115.998 -3.080 RESID 76 (S): HA 4.102 4.102 4.242 -0.140 RESID 76 (S): C 176.466 176.466 176.552 -0.086 RESID 76 (S): CA 62.401 62.401 61.605 0.796 RESID 76 (S): CB 62.636 62.636 62.459 0.177 RESID 76 (S): H 7.311 7.311 7.749 -0.438 RESID 77 (L): N 121.419 121.419 122.952 -1.533 RESID 77 (L): HA 4.062 4.062 4.031 0.031 RESID 77 (L): C 177.621 177.621 178.197 -0.576 RESID 77 (L): CA 56.628 56.628 58.232 -1.604 RESID 77 (L): CB 40.382 40.382 41.204 -0.822 RESID 77 (L): H 7.248 7.248 7.652 -0.404 RESID 78 (V): N 118.776 118.776 118.353 0.423 RESID 78 (V): HA 3.034 3.034 3.684 -0.650 RESID 78 (V): C 176.890 176.890 177.822 -0.932 RESID 78 (V): CA 67.097 67.097 66.245 0.852 RESID 78 (V): CB 30.270 30.270 31.195 -0.925 RESID 78 (V): H 7.145 7.145 7.738 -0.593 RESID 79 (A): N 119.829 119.829 123.681 -3.852 RESID 79 (A): HA 3.863 3.863 4.064 -0.201 RESID 79 (A): C 179.511 179.511 179.640 -0.129 RESID 79 (A): CA 56.218 56.218 55.446 0.772 RESID 79 (A): CB 18.463 18.463 18.120 0.343 RESID 79 (A): H 8.040 8.040 7.658 0.382 RESID 80 (I): N 117.254 117.254 119.681 -2.427 RESID 80 (I): HA 3.635 3.635 3.738 -0.103 RESID 80 (I): C 178.887 178.887 178.069 0.818 RESID 80 (I): CA 65.287 65.287 63.849 1.438 RESID 80 (I): CB 38.870 38.870 37.290 1.580 RESID 80 (I): H 7.434 7.434 8.069 -0.635 RESID 81 (A): N 122.473 122.473 122.269 0.204 RESID 81 (A): HA 3.957 3.957 4.074 -0.117 RESID 81 (A): C 178.999 178.999 179.848 -0.849 RESID 81 (A): CA 54.892 54.892 55.151 -0.259 RESID 81 (A): CB 19.157 19.157 18.509 0.648 RESID 81 (A): H 8.528 8.528 8.396 0.132 RESID 82 (L): N 118.533 118.533 118.939 -0.406 RESID 82 (L): HA 4.089 4.089 3.985 0.104 RESID 82 (L): C 178.607 178.607 179.262 -0.655 RESID 82 (L): CA 57.813 57.813 57.707 0.106 RESID 82 (L): CB 42.664 42.664 41.635 1.029 RESID 82 (L): H 8.959 8.959 8.466 0.493 RESID 83 (K): N 117.856 117.856 120.341 -2.485 RESID 83 (K): HA 4.062 4.062 4.225 -0.163 RESID 83 (K): C 178.808 178.808 179.422 -0.614 RESID 83 (K): CA 60.462 60.462 58.648 1.814 RESID 83 (K): CB 32.416 32.416 31.839 0.577 RESID 83 (K): H 7.848 7.848 8.549 -0.701 RESID 84 (A): N 120.485 120.485 119.667 0.818 RESID 84 (A): HA 4.266 4.266 4.198 0.068 RESID 84 (A): C 179.515 179.515 179.302 0.213 RESID 84 (A): CA 54.766 54.766 54.745 0.021 RESID 84 (A): CB 18.367 18.367 18.220 0.147 RESID 84 (A): H 7.672 7.672 8.399 -0.727 RESID 85 (A): N 120.214 120.214 121.893 -1.679 RESID 85 (A): HA 4.145 4.145 4.142 0.003 RESID 85 (A): C 179.546 179.546 179.515 0.031 RESID 85 (A): CA 54.454 54.454 54.520 -0.066 RESID 85 (A): CB 18.272 18.272 18.689 -0.417 RESID 85 (A): H 8.378 8.378 7.716 0.662 RESID 86 (H): N 116.570 116.570 117.747 -1.177 RESID 86 (H): HA 4.061 4.061 4.492 -0.431 RESID 86 (H): C 176.156 176.156 176.528 -0.372 RESID 86 (H): CA 58.740 58.740 57.849 0.891 RESID 86 (H): CB 30.666 30.666 30.305 0.360 RESID 86 (H): H 8.076 8.076 8.131 -0.055 RESID 87 (Y): N 118.553 118.553 120.410 -1.857 RESID 87 (Y): HA 4.260 4.260 4.271 -0.011 RESID 87 (Y): C 176.610 176.610 175.629 0.981 RESID 87 (Y): CA 59.697 59.697 56.746 2.951 RESID 87 (Y): CB 38.323 38.323 37.943 0.380 RESID 87 (Y): H 7.894 7.894 7.760 0.134 RESID 88 (H): N 116.416 116.416 119.749 -3.333 RESID 88 (H): HA 4.557 4.557 4.494 0.063 RESID 88 (H): C 175.523 175.523 175.635 -0.112 RESID 88 (H): CA 56.819 56.819 57.841 -1.022 RESID 88 (H): CB 29.863 29.863 28.567 1.296 RESID 88 (H): H 7.939 7.939 7.990 -0.051 RESID 89 (T): N 111.235 111.235 112.240 -1.005 RESID 89 (T): HA 4.209 4.209 3.915 0.294 RESID 89 (T): C 174.416 174.416 174.276 0.140 RESID 89 (T): CA 62.637 62.637 63.630 -0.993 RESID 89 (T): CB 69.854 69.854 69.617 0.237 RESID 89 (T): H 7.695 7.695 7.824 -0.129 RESID 90 (H): N 120.273 120.273 116.267 4.006 RESID 90 (H): HA 4.583 4.583 4.356 0.227 RESID 90 (H): C 174.189 174.189 174.515 -0.326 RESID 90 (H): CA 56.108 56.108 56.933 -0.825 RESID 90 (H): CB 29.837 29.837 31.250 -1.413 RESID 90 (H): H 8.100 8.100 7.585 0.515 RESID 91 (K): N 122.167 122.167 119.428 2.739 RESID 91 (K): HA 4.224 4.224 4.256 -0.032 RESID 91 (K): C 175.189 175.189 175.652 -0.463 RESID 91 (K): CA 56.221 56.221 58.173 -1.952 RESID 91 (K): CB 33.029 33.029 31.911 1.118 RESID 91 (K): H 8.024 8.024 8.689 -0.665 N HA C CA CB H RESID 3 (K): -4.699 ----- ----- 2.256 -1.189 0.883 RESID 6 (E): ----- 0.221 1.873 0.708 0.329 ----- RESID 7 (H): 1.592 0.396 -0.227 0.695 0.274 0.396 RESID 8 (L): -3.740 0.130 -0.604 0.391 -1.069 0.212 RESID 9 (E): -0.772 -0.155 -0.763 0.530 -0.168 -0.485 RESID 10 (G): -1.862 ----- -0.322 0.030 ----- 0.002 RESID 11 (I): -1.608 -0.155 -0.032 3.800 0.384 0.148 RESID 12 (V): 0.189 0.350 0.282 1.628 0.885 -0.207 RESID 13 (N): -1.838 0.147 0.922 0.347 -0.424 1.012 RESID 14 (I): 4.829 ----- -0.224 0.762 0.021 0.890 RESID 15 (F): -1.212 ----- ----- 3.764 3.522 0.245 RESID 16 (H): ----- -0.082 -0.437 -0.634 -0.978 ----- RESID 17 (Q): 0.400 ----- -0.121 0.230 -0.413 0.539 RESID 18 (Y): -1.529 ----- ----- 2.314 ----- -0.353 RESID 29 (S): ----- -0.025 -0.791 0.980 0.254 ----- RESID 30 (K): -1.630 0.031 0.279 2.597 -2.418 0.558 RESID 31 (G): -1.843 ----- 1.072 -0.176 ----- -0.106 RESID 32 (E): -1.203 -0.062 -0.023 0.789 2.353 -0.157 RESID 33 (L): -3.350 -0.012 -0.210 -0.347 0.676 1.209 RESID 34 (K): -0.601 -0.031 0.052 1.335 0.167 0.347 RESID 35 (Q): -1.232 0.213 -2.281 0.311 -0.295 -0.608 RESID 36 (L): 0.028 -1.300 0.259 1.645 -0.469 -0.038 RESID 37 (L): 0.081 -0.297 -1.158 0.795 0.764 0.341 RESID 38 (T): -2.138 0.180 0.085 0.126 0.074 -0.521 RESID 39 (K): -1.773 0.027 0.198 -0.497 0.536 0.452 RESID 40 (E): -7.232 0.564 1.555 -1.093 -0.131 -0.122 RESID 41 (L): -1.139 -0.337 -0.210 0.291 0.978 -0.178 RESID 42 (A): -4.902 0.026 0.299 0.015 0.680 -1.312 RESID 43 (N): -0.021 0.017 -0.366 -0.005 0.015 0.642 RESID 44 (T): -2.003 -0.566 -1.180 0.388 -0.055 -0.104 RESID 45 (I): -2.476 0.076 -0.245 -2.113 -1.158 0.067 RESID 46 (K): -3.293 -0.055 0.564 0.141 0.319 -0.132 RESID 47 (N): -4.889 0.152 -0.003 0.467 -1.178 -0.224 RESID 48 (I): -5.132 -0.046 -1.455 -0.548 0.471 -0.536 RESID 49 (K): -1.797 -0.195 1.102 1.728 0.250 -0.200 RESID 50 (D): -0.630 -0.139 0.450 0.565 -1.537 -0.028 RESID 51 (K): -0.400 -0.142 -0.682 1.075 0.470 -0.333 RESID 52 (A): -2.671 0.083 1.444 -0.458 0.295 -0.140 RESID 53 (V): -0.554 0.051 0.327 -0.606 -0.086 0.267 RESID 54 (I): -1.749 0.021 0.166 -1.436 -0.693 -1.030 RESID 55 (D): -1.726 -0.035 0.269 0.014 -0.608 -0.041 RESID 56 (E): 0.905 0.049 0.581 0.150 0.168 -0.039 RESID 57 (I): 0.986 0.046 0.418 0.489 -0.264 0.583 RESID 58 (F): -1.280 -0.159 -1.141 1.098 0.438 0.188 RESID 59 (Q): -1.581 0.035 0.513 0.353 -0.152 -0.545 RESID 60 (G): -0.902 ----- 0.457 0.538 ----- 0.425 RESID 61 (L): -1.522 0.051 1.820 -0.253 1.982 0.627 RESID 62 (D): -3.686 0.118 0.641 0.745 -0.932 -0.667 RESID 63 (A): 1.649 -0.016 0.248 0.547 0.267 0.082 RESID 64 (N): -4.266 0.167 -0.151 -1.476 -2.066 -0.257 RESID 65 (Q): -1.323 -0.154 0.230 0.550 0.554 -0.068 RESID 66 (D): -2.580 0.132 1.022 -0.632 -1.204 0.291 RESID 67 (E): -1.975 -0.638 0.815 0.412 -1.192 1.467 RESID 68 (Q): -2.122 0.141 -0.670 -0.970 1.000 0.425 RESID 69 (V): 6.476 ----- 1.477 0.910 0.200 1.369 RESID 70 (D): 2.519 0.324 -2.614 -1.118 -4.126 0.842 RESID 71 (F): -1.551 -0.870 -1.725 1.673 -0.414 0.372 RESID 72 (Q): -4.675 -0.438 1.946 -0.058 -0.879 -1.022 RESID 73 (E): 0.741 -0.075 0.413 -0.400 1.034 0.104 RESID 74 (F): -0.335 -0.371 -0.711 -0.790 0.449 -0.116 RESID 75 (I): 0.001 -1.071 -0.581 0.767 -1.147 -0.312 RESID 76 (S): -3.080 -0.140 -0.086 0.796 0.177 -0.438 RESID 77 (L): -1.533 0.031 -0.576 -1.604 -0.822 -0.404 RESID 78 (V): 0.423 -0.650 -0.932 0.852 -0.925 -0.593 RESID 79 (A): -3.852 -0.201 -0.129 0.772 0.343 0.382 RESID 80 (I): -2.427 -0.103 0.818 1.438 1.580 -0.635 RESID 81 (A): 0.204 -0.117 -0.849 -0.259 0.648 0.132 RESID 82 (L): -0.406 0.104 -0.655 0.106 1.029 0.493 RESID 83 (K): -2.485 -0.163 -0.614 1.814 0.577 -0.701 RESID 84 (A): 0.818 0.068 0.213 0.021 0.147 -0.727 RESID 85 (A): -1.679 0.003 0.031 -0.066 -0.417 0.662 RESID 86 (H): -1.177 -0.431 -0.372 0.891 0.360 -0.055 RESID 87 (Y): -1.857 -0.011 0.981 2.951 0.380 0.134 RESID 88 (H): -3.333 0.063 -0.112 -1.022 1.296 -0.051 RESID 89 (T): -1.005 0.294 0.140 -0.993 0.237 -0.129 RESID 90 (H): 4.006 0.227 -0.326 -0.825 -1.413 0.515 RESID 91 (K): 2.739 -0.032 -0.463 -1.952 1.118 -0.665 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 74 Average Difference: 1.266 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 75 Average Difference: 0.071 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 75 Average Difference: -0.010 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 78 Average Difference: -0.346 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 74 Average Difference: 0.063 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 74 Average Difference: -0.041 +/- 0.549 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.338 0.227 RESID 2 (T): C 174.673 174.673 175.257 -0.584 RESID 2 (T): CA 61.576 61.576 62.434 -0.857 RESID 2 (T): CB 66.138 66.138 69.371 -3.233 RESID 3 (K): N 120.222 120.222 126.770 -6.548 RESID 3 (K): CA 58.521 58.521 56.244 2.277 RESID 3 (K): CB 31.690 31.690 32.747 -1.057 RESID 3 (K): H 9.200 9.200 8.874 0.326 RESID 6 (E): HA 4.104 4.104 4.052 0.052 RESID 6 (E): C 180.470 180.470 177.568 2.902 RESID 6 (E): CA 59.835 59.835 58.515 1.320 RESID 6 (E): CB 29.651 29.651 29.101 0.550 RESID 7 (H): N 119.058 119.058 117.738 1.320 RESID 7 (H): HA 4.790 4.790 4.356 0.434 RESID 7 (H): C 177.658 177.658 177.977 -0.319 RESID 7 (H): CA 59.706 59.706 59.483 0.223 RESID 7 (H): CB 29.933 29.933 30.005 -0.072 RESID 7 (H): H 7.849 7.849 7.950 -0.101 RESID 8 (L): N 117.004 117.004 120.588 -3.584 RESID 8 (L): HA 4.082 4.082 4.022 0.060 RESID 8 (L): C 178.343 178.343 179.015 -0.672 RESID 8 (L): CA 58.328 58.328 58.196 0.132 RESID 8 (L): CB 40.708 40.708 41.790 -1.082 RESID 8 (L): H 8.193 8.193 7.727 0.466 RESID 9 (E): N 117.814 117.814 117.793 0.021 RESID 9 (E): HA 3.830 3.830 4.081 -0.251 RESID 9 (E): C 178.601 178.601 179.656 -1.055 RESID 9 (E): CA 59.424 59.424 59.013 0.411 RESID 9 (E): CB 29.311 29.311 29.095 0.216 RESID 9 (E): H 8.360 8.360 7.989 0.371 RESID 10 (G): N 106.127 106.127 108.530 -2.403 RESID 10 (G): C 175.996 175.996 175.863 0.133 RESID 10 (G): CA 46.933 46.933 46.869 0.064 RESID 10 (G): H 7.946 7.946 7.813 0.133 RESID 11 (I): N 120.980 120.980 123.084 -2.104 RESID 11 (I): HA 3.649 3.649 3.888 -0.239 RESID 11 (I): C 177.411 177.411 177.849 -0.438 RESID 11 (I): CA 66.602 66.602 64.691 1.911 RESID 11 (I): CB 37.470 37.470 38.040 -0.570 RESID 11 (I): H 7.627 7.627 7.812 -0.185 RESID 12 (V): N 119.322 119.322 120.380 -1.058 RESID 12 (V): HA 3.536 3.536 3.838 -0.302 RESID 12 (V): C 178.052 178.052 177.922 0.130 RESID 12 (V): CA 67.433 67.433 67.496 -0.063 RESID 12 (V): CB 31.442 31.442 31.449 -0.007 RESID 12 (V): H 7.785 7.785 8.376 -0.591 RESID 13 (N): N 117.258 117.258 117.837 -0.579 RESID 13 (N): HA 4.636 4.636 4.557 0.079 RESID 13 (N): C 178.709 178.709 177.797 0.912 RESID 13 (N): CA 56.426 56.426 56.245 0.181 RESID 13 (N): CB 38.158 38.158 38.691 -0.532 RESID 13 (N): H 8.801 8.801 7.993 0.808 RESID 14 (I): N 121.397 121.397 120.381 1.016 RESID 14 (I): C 177.379 177.379 177.570 -0.191 RESID 14 (I): CA 65.162 65.162 65.316 -0.154 RESID 14 (I): CB 37.368 37.368 37.844 -0.476 RESID 14 (I): H 8.354 8.354 7.937 0.417 RESID 15 (F): N 119.519 119.519 120.309 -0.790 RESID 15 (F): CA 63.141 63.141 61.397 1.744 RESID 15 (F): CB 40.761 40.761 38.413 2.348 RESID 15 (F): H 8.217 8.217 8.082 0.135 RESID 16 (H): HA 4.381 4.381 4.407 -0.026 RESID 16 (H): C 176.628 176.628 177.344 -0.716 RESID 16 (H): CA 57.904 57.904 59.561 -1.657 RESID 16 (H): CB 29.175 29.175 30.035 -0.860 RESID 17 (Q): N 118.990 118.990 118.978 0.012 RESID 17 (Q): C 177.654 177.654 177.333 0.321 RESID 17 (Q): CA 58.554 58.554 58.718 -0.164 RESID 17 (Q): CB 28.563 28.563 28.782 -0.219 RESID 17 (Q): H 8.271 8.271 7.735 0.536 RESID 18 (Y): N 113.437 113.437 119.140 -5.703 RESID 18 (Y): CA 60.686 60.686 59.804 0.881 RESID 18 (Y): H 7.295 7.295 7.834 -0.539 RESID 29 (S): HA 4.784 4.784 5.128 -0.344 RESID 29 (S): C 174.623 174.623 175.627 -1.004 RESID 29 (S): CA 57.281 57.281 56.469 0.812 RESID 29 (S): CB 65.512 65.512 65.205 0.307 RESID 30 (K): N 121.648 121.648 123.378 -1.730 RESID 30 (K): HA 3.474 3.474 3.713 -0.239 RESID 30 (K): C 178.587 178.587 178.356 0.231 RESID 30 (K): CA 61.548 61.548 58.906 2.642 RESID 30 (K): CB 29.092 29.092 31.500 -2.408 RESID 30 (K): H 9.160 9.160 8.806 0.354 RESID 31 (G): N 104.707 104.707 106.508 -1.801 RESID 31 (G): C 177.299 177.299 175.845 1.454 RESID 31 (G): CA 47.077 47.077 47.279 -0.202 RESID 31 (G): H 8.384 8.384 8.604 -0.220 RESID 32 (E): N 121.690 121.690 121.833 -0.143 RESID 32 (E): HA 4.134 4.134 4.252 -0.118 RESID 32 (E): C 178.989 178.989 178.694 0.295 RESID 32 (E): CA 59.293 59.293 58.422 0.871 RESID 32 (E): CB 31.281 31.281 29.089 2.192 RESID 32 (E): H 7.600 7.600 7.721 -0.121 RESID 33 (L): N 118.564 118.564 122.646 -4.082 RESID 33 (L): HA 4.100 4.100 4.097 0.003 RESID 33 (L): C 178.219 178.219 178.414 -0.195 RESID 33 (L): CA 57.834 57.834 58.246 -0.412 RESID 33 (L): CB 42.489 42.489 41.977 0.512 RESID 33 (L): H 8.849 8.849 7.608 1.241 RESID 34 (K): N 118.827 118.827 119.125 -0.298 RESID 34 (K): HA 3.793 3.793 3.741 0.052 RESID 34 (K): C 179.113 179.113 178.876 0.237 RESID 34 (K): CA 60.922 60.922 59.963 0.959 RESID 34 (K): CB 32.022 32.022 32.192 -0.170 RESID 34 (K): H 8.692 8.692 8.439 0.253 RESID 35 (Q): N 118.707 118.707 118.285 0.422 RESID 35 (Q): HA 4.222 4.222 3.896 0.326 RESID 35 (Q): C 176.213 176.213 178.184 -1.971 RESID 35 (Q): CA 59.489 59.489 58.034 1.455 RESID 35 (Q): CB 28.259 28.259 27.878 0.381 RESID 35 (Q): H 7.641 7.641 7.660 -0.019 RESID 36 (L): N 120.554 120.554 121.486 -0.932 RESID 36 (L): HA 2.783 2.783 3.739 -0.956 RESID 36 (L): C 179.360 179.360 179.300 0.060 RESID 36 (L): CA 59.798 59.798 58.078 1.720 RESID 36 (L): CB 41.857 41.857 41.899 -0.042 RESID 36 (L): H 7.820 7.820 8.149 -0.329 RESID 37 (L): N 117.542 117.542 117.799 -0.257 RESID 37 (L): HA 3.689 3.689 4.023 -0.334 RESID 37 (L): C 178.394 178.394 179.578 -1.184 RESID 37 (L): CA 58.947 58.947 57.945 1.002 RESID 37 (L): CB 42.436 42.436 41.668 0.768 RESID 37 (L): H 9.069 9.069 8.599 0.470 RESID 38 (T): N 107.117 107.117 112.424 -5.307 RESID 38 (T): HA 4.177 4.177 4.187 -0.010 RESID 38 (T): C 176.080 176.080 176.033 0.047 RESID 38 (T): CA 65.578 65.578 65.303 0.275 RESID 38 (T): CB 69.186 69.186 68.898 0.288 RESID 38 (T): H 7.831 7.831 8.109 -0.278 RESID 39 (K): N 116.737 116.737 118.796 -2.059 RESID 39 (K): HA 4.427 4.427 4.364 0.063 RESID 39 (K): C 179.005 179.005 177.977 1.028 RESID 39 (K): CA 57.525 57.525 57.974 -0.449 RESID 39 (K): CB 33.416 33.416 33.528 -0.112 RESID 39 (K): H 8.061 8.061 8.285 -0.224 RESID 40 (E): N 111.150 111.150 118.131 -6.981 RESID 40 (E): HA 5.037 5.037 4.383 0.654 RESID 40 (E): C 179.085 179.085 177.417 1.668 RESID 40 (E): CA 56.655 56.655 57.467 -0.812 RESID 40 (E): CB 30.830 30.830 30.662 0.168 RESID 40 (E): H 8.423 8.423 8.276 0.147 RESID 41 (L): N 118.592 118.592 120.463 -1.871 RESID 41 (L): HA 4.375 4.375 4.612 -0.237 RESID 41 (L): C 177.414 177.414 178.172 -0.758 RESID 41 (L): CA 53.872 53.872 53.734 0.138 RESID 41 (L): CB 42.637 42.637 41.436 1.201 RESID 41 (L): H 7.588 7.588 7.643 -0.055 RESID 42 (A): N 119.305 119.305 124.148 -4.843 RESID 42 (A): HA 4.038 4.038 3.993 0.045 RESID 42 (A): C 177.989 177.989 177.563 0.426 RESID 42 (A): CA 55.064 55.064 54.886 0.178 RESID 42 (A): CB 19.532 19.532 18.550 0.982 RESID 42 (A): H 6.796 6.796 8.243 -1.447 RESID 43 (N): N 113.067 113.067 111.443 1.624 RESID 43 (N): HA 4.888 4.888 4.828 0.060 RESID 43 (N): C 175.178 175.178 176.048 -0.870 RESID 43 (N): CA 53.222 53.222 53.322 -0.100 RESID 43 (N): CB 39.279 39.279 38.986 0.293 RESID 43 (N): H 9.156 9.156 8.632 0.524 RESID 44 (T): N 115.195 115.195 115.595 -0.400 RESID 44 (T): HA 4.147 4.147 4.533 -0.386 RESID 44 (T): C 173.309 173.309 174.457 -1.148 RESID 44 (T): CA 65.449 65.449 64.817 0.632 RESID 44 (T): CB 70.265 70.265 70.480 -0.215 RESID 44 (T): H 7.744 7.744 7.699 0.045 RESID 45 (I): N 120.137 120.137 121.892 -1.755 RESID 45 (I): HA 4.218 4.218 4.178 0.040 RESID 45 (I): C 175.119 175.119 175.334 -0.215 RESID 45 (I): CA 59.388 59.388 61.240 -1.853 RESID 45 (I): CB 37.743 37.743 39.266 -1.523 RESID 45 (I): H 7.406 7.406 7.397 0.009 RESID 46 (K): N 125.269 125.269 126.971 -1.702 RESID 46 (K): HA 4.106 4.106 4.211 -0.105 RESID 46 (K): C 176.721 176.721 176.351 0.370 RESID 46 (K): CA 57.389 57.389 57.569 -0.180 RESID 46 (K): CB 32.862 32.862 32.342 0.520 RESID 46 (K): H 8.269 8.269 8.428 -0.159 RESID 47 (N): N 114.847 114.847 117.858 -3.011 RESID 47 (N): HA 4.559 4.559 4.376 0.183 RESID 47 (N): C 175.329 175.329 175.831 -0.502 RESID 47 (N): CA 54.228 54.228 54.384 -0.156 RESID 47 (N): CB 37.152 37.152 37.247 -0.095 RESID 47 (N): H 8.657 8.657 8.974 -0.317 RESID 48 (I): N 112.663 112.663 117.360 -4.697 RESID 48 (I): HA 3.890 3.890 3.814 0.076 RESID 48 (I): C 174.089 174.089 175.691 -1.602 RESID 48 (I): CA 61.354 61.354 61.650 -0.296 RESID 48 (I): CB 38.299 38.299 37.882 0.417 RESID 48 (I): H 7.080 7.080 7.469 -0.389 RESID 49 (K): N 114.781 114.781 115.941 -1.160 RESID 49 (K): HA 4.176 4.176 4.241 -0.065 RESID 49 (K): C 176.784 176.784 176.114 0.670 RESID 49 (K): CA 56.874 56.874 56.047 0.827 RESID 49 (K): CB 32.225 32.225 31.985 0.240 RESID 49 (K): H 7.637 7.637 7.880 -0.243 RESID 50 (D): N 120.943 120.943 122.493 -1.550 RESID 50 (D): HA 4.587 4.587 4.705 -0.118 RESID 50 (D): C 176.654 176.654 176.549 0.105 RESID 50 (D): CA 54.057 54.057 54.492 -0.435 RESID 50 (D): CB 41.804 41.804 42.051 -0.247 RESID 50 (D): H 7.822 7.822 8.178 -0.356 RESID 51 (K): N 125.872 125.872 126.281 -0.409 RESID 51 (K): HA 3.906 3.906 3.951 -0.045 RESID 51 (K): C 177.317 177.317 178.136 -0.819 RESID 51 (K): CA 59.535 59.535 59.376 0.159 RESID 51 (K): CB 32.695 32.695 32.245 0.450 RESID 51 (K): H 8.537 8.537 8.872 -0.335 RESID 52 (A): N 119.034 119.034 121.864 -2.830 RESID 52 (A): HA 4.217 4.217 4.180 0.037 RESID 52 (A): C 180.462 180.462 179.730 0.732 RESID 52 (A): CA 54.727 54.727 54.817 -0.090 RESID 52 (A): CB 18.621 18.621 18.052 0.569 RESID 52 (A): H 8.494 8.494 8.237 0.257 RESID 53 (V): N 119.033 119.033 119.511 -0.478 RESID 53 (V): HA 3.765 3.765 3.740 0.025 RESID 53 (V): C 178.089 178.089 178.180 -0.091 RESID 53 (V): CA 65.786 65.786 66.219 -0.433 RESID 53 (V): CB 31.838 31.838 31.347 0.491 RESID 53 (V): H 7.426 7.426 7.748 -0.322 RESID 54 (I): N 118.447 118.447 120.438 -1.991 RESID 54 (I): HA 3.560 3.560 3.620 -0.060 RESID 54 (I): C 177.675 177.675 177.623 0.052 RESID 54 (I): CA 64.200 64.200 65.841 -1.641 RESID 54 (I): CB 36.602 36.602 37.331 -0.729 RESID 54 (I): H 7.529 7.529 8.626 -1.097 RESID 55 (D): N 118.421 118.421 120.518 -2.097 RESID 55 (D): HA 4.319 4.319 4.399 -0.080 RESID 55 (D): C 178.704 178.704 178.460 0.244 RESID 55 (D): CA 58.095 58.095 58.011 0.084 RESID 55 (D): CB 40.211 40.211 40.667 -0.456 RESID 55 (D): H 8.117 8.117 8.235 -0.118 RESID 56 (E): N 119.992 119.992 119.653 0.339 RESID 56 (E): HA 4.079 4.079 3.993 0.086 RESID 56 (E): C 179.945 179.945 179.558 0.387 RESID 56 (E): CA 59.549 59.549 59.453 0.096 RESID 56 (E): CB 29.686 29.686 29.735 -0.049 RESID 56 (E): H 7.818 7.818 8.104 -0.286 RESID 57 (I): N 120.599 120.599 119.817 0.782 RESID 57 (I): HA 3.754 3.754 3.750 0.004 RESID 57 (I): C 178.258 178.258 177.862 0.396 RESID 57 (I): CA 65.137 65.137 65.102 0.035 RESID 57 (I): CB 37.785 37.785 38.232 -0.447 RESID 57 (I): H 8.473 8.473 7.733 0.740 RESID 58 (F): N 119.247 119.247 120.828 -1.581 RESID 58 (F): HA 3.672 3.672 3.970 -0.298 RESID 58 (F): C 176.228 176.228 177.441 -1.213 RESID 58 (F): CA 63.297 63.297 62.174 1.123 RESID 58 (F): CB 39.522 39.522 39.106 0.416 RESID 58 (F): H 8.743 8.743 8.741 0.002 RESID 59 (Q): N 114.777 114.777 116.780 -2.003 RESID 59 (Q): HA 3.978 3.978 3.950 0.028 RESID 59 (Q): C 178.635 178.635 178.183 0.452 RESID 59 (Q): CA 58.663 58.663 58.138 0.525 RESID 59 (Q): CB 28.556 28.556 28.036 0.520 RESID 59 (Q): H 8.242 8.242 8.824 -0.582 RESID 60 (G): N 104.007 104.007 104.846 -0.839 RESID 60 (G): C 175.522 175.522 175.400 0.122 RESID 60 (G): CA 46.312 46.312 46.080 0.232 RESID 60 (G): H 7.868 7.868 7.427 0.441 RESID 61 (L): N 117.402 117.402 118.367 -0.965 RESID 61 (L): HA 4.281 4.281 4.289 -0.008 RESID 61 (L): C 179.073 179.073 177.690 1.383 RESID 61 (L): CA 55.473 55.473 55.523 -0.050 RESID 61 (L): CB 44.132 44.132 42.372 1.760 RESID 61 (L): H 7.740 7.740 7.366 0.374 RESID 62 (D): N 116.375 116.375 120.184 -3.809 RESID 62 (D): HA 4.548 4.548 4.371 0.177 RESID 62 (D): C 176.881 176.881 176.613 0.268 RESID 62 (D): CA 53.110 53.110 53.038 0.071 RESID 62 (D): CB 38.335 38.335 39.285 -0.951 RESID 62 (D): H 7.547 7.547 8.179 -0.632 RESID 63 (A): N 129.968 129.968 129.074 0.894 RESID 63 (A): HA 4.136 4.136 4.133 0.003 RESID 63 (A): C 178.577 178.577 178.209 0.368 RESID 63 (A): CA 54.557 54.557 53.881 0.676 RESID 63 (A): CB 19.137 19.137 18.966 0.171 RESID 63 (A): H 8.109 8.109 8.494 -0.385 RESID 64 (N): N 111.009 111.009 116.044 -5.035 RESID 64 (N): HA 4.753 4.753 4.590 0.163 RESID 64 (N): C 174.635 174.635 175.420 -0.785 RESID 64 (N): CA 51.656 51.656 53.443 -1.787 RESID 64 (N): CB 36.949 36.949 38.565 -1.616 RESID 64 (N): H 7.812 7.812 8.215 -0.403 RESID 65 (Q): N 113.778 113.778 115.046 -1.268 RESID 65 (Q): HA 4.004 4.004 4.103 -0.099 RESID 65 (Q): C 175.030 175.030 174.925 0.105 RESID 65 (Q): CA 57.411 57.411 56.761 0.650 RESID 65 (Q): CB 26.515 26.515 26.239 0.276 RESID 65 (Q): H 7.713 7.713 7.875 -0.162 RESID 66 (D): N 117.958 117.958 119.386 -1.428 RESID 66 (D): HA 4.830 4.830 4.725 0.105 RESID 66 (D): C 177.234 177.234 175.664 1.570 RESID 66 (D): CA 52.870 52.870 54.029 -1.159 RESID 66 (D): CB 40.725 40.725 41.813 -1.088 RESID 66 (D): H 8.491 8.491 7.963 0.528 RESID 67 (E): N 115.206 115.206 117.237 -2.031 RESID 67 (E): HA 3.820 3.820 4.364 -0.544 RESID 67 (E): C 174.986 174.986 174.457 0.529 RESID 67 (E): CA 58.201 58.201 57.748 0.453 RESID 67 (E): CB 27.039 27.039 28.138 -1.099 RESID 67 (E): H 10.173 10.173 8.827 1.346 RESID 68 (Q): N 114.196 114.196 116.457 -2.261 RESID 68 (Q): HA 5.125 5.125 5.049 0.076 RESID 68 (Q): C 174.434 174.434 175.362 -0.928 RESID 68 (Q): CA 53.899 53.899 54.033 -0.134 RESID 68 (Q): CB 32.178 32.178 31.547 0.632 RESID 68 (Q): H 7.995 7.995 7.720 0.275 RESID 69 (V): N 125.989 125.989 120.974 5.015 RESID 69 (V): C 176.103 176.103 175.121 0.982 RESID 69 (V): CA 61.147 61.147 60.298 0.849 RESID 69 (V): CB 33.276 33.276 31.178 2.098 RESID 69 (V): H 10.127 10.127 8.439 1.688 RESID 70 (D): N 128.294 128.294 127.593 0.701 RESID 70 (D): HA 4.892 4.892 4.669 0.223 RESID 70 (D): C 175.093 175.093 177.518 -2.425 RESID 70 (D): CA 52.619 52.619 53.965 -1.345 RESID 70 (D): CB 39.240 39.240 43.108 -3.868 RESID 70 (D): H 8.923 8.923 8.927 -0.004 RESID 71 (F): N 117.642 117.642 118.622 -0.980 RESID 71 (F): HA 3.190 3.190 4.018 -0.828 RESID 71 (F): C 176.226 176.226 177.606 -1.380 RESID 71 (F): CA 63.056 63.056 61.572 1.484 RESID 71 (F): CB 38.714 38.714 39.076 -0.362 RESID 71 (F): H 9.164 9.164 8.898 0.266 RESID 72 (Q): N 114.740 114.740 119.700 -4.960 RESID 72 (Q): HA 3.699 3.699 4.035 -0.336 RESID 72 (Q): C 179.845 179.845 177.710 2.135 RESID 72 (Q): CA 59.465 59.465 59.680 -0.215 RESID 72 (Q): CB 27.756 27.756 28.497 -0.741 RESID 72 (Q): H 7.792 7.792 8.755 -0.963 RESID 73 (E): N 120.553 120.553 119.490 1.063 RESID 73 (E): HA 4.045 4.045 4.100 -0.055 RESID 73 (E): C 179.372 179.372 178.860 0.512 RESID 73 (E): CA 58.743 58.743 59.471 -0.728 RESID 73 (E): CB 29.922 29.922 28.963 0.959 RESID 73 (E): H 8.583 8.583 8.628 -0.045 RESID 74 (F): N 120.120 120.120 120.872 -0.752 RESID 74 (F): HA 3.900 3.900 4.173 -0.273 RESID 74 (F): C 176.640 176.640 176.860 -0.220 RESID 74 (F): CA 60.448 60.448 60.439 0.009 RESID 74 (F): CB 39.429 39.429 38.696 0.733 RESID 74 (F): H 8.711 8.711 8.238 0.473 RESID 75 (I): N 120.081 120.081 120.662 -0.581 RESID 75 (I): HA 2.919 2.919 3.487 -0.568 RESID 75 (I): C 177.055 177.055 177.457 -0.402 RESID 75 (I): CA 65.937 65.937 64.404 1.533 RESID 75 (I): CB 36.768 36.768 37.763 -0.995 RESID 75 (I): H 7.569 7.569 7.888 -0.319 RESID 76 (S): N 112.918 112.918 115.426 -2.508 RESID 76 (S): HA 4.102 4.102 4.145 -0.043 RESID 76 (S): C 176.466 176.466 176.771 -0.305 RESID 76 (S): CA 62.401 62.401 61.252 1.149 RESID 76 (S): CB 62.636 62.636 63.135 -0.499 RESID 76 (S): H 7.311 7.311 7.593 -0.282 RESID 77 (L): N 121.419 121.419 124.614 -3.195 RESID 77 (L): HA 4.062 4.062 4.045 0.017 RESID 77 (L): C 177.621 177.621 178.230 -0.609 RESID 77 (L): CA 56.628 56.628 57.956 -1.328 RESID 77 (L): CB 40.382 40.382 41.404 -1.022 RESID 77 (L): H 7.248 7.248 7.854 -0.606 RESID 78 (V): N 118.776 118.776 117.660 1.116 RESID 78 (V): HA 3.034 3.034 3.448 -0.414 RESID 78 (V): C 176.890 176.890 177.451 -0.561 RESID 78 (V): CA 67.097 67.097 65.910 1.187 RESID 78 (V): CB 30.270 30.270 30.889 -0.619 RESID 78 (V): H 7.145 7.145 7.698 -0.553 RESID 79 (A): N 119.829 119.829 124.063 -4.234 RESID 79 (A): HA 3.863 3.863 3.946 -0.083 RESID 79 (A): C 179.511 179.511 179.544 -0.033 RESID 79 (A): CA 56.218 56.218 55.419 0.799 RESID 79 (A): CB 18.463 18.463 17.983 0.480 RESID 79 (A): H 8.040 8.040 7.480 0.560 RESID 80 (I): N 117.254 117.254 119.224 -1.970 RESID 80 (I): HA 3.635 3.635 3.689 -0.054 RESID 80 (I): C 178.887 178.887 178.157 0.730 RESID 80 (I): CA 65.287 65.287 64.032 1.255 RESID 80 (I): CB 38.870 38.870 37.323 1.547 RESID 80 (I): H 7.434 7.434 8.173 -0.739 RESID 81 (A): N 122.473 122.473 122.045 0.428 RESID 81 (A): HA 3.957 3.957 4.028 -0.071 RESID 81 (A): C 178.999 178.999 179.811 -0.812 RESID 81 (A): CA 54.892 54.892 55.114 -0.222 RESID 81 (A): CB 19.157 19.157 18.476 0.681 RESID 81 (A): H 8.528 8.528 7.899 0.629 RESID 82 (L): N 118.533 118.533 119.157 -0.624 RESID 82 (L): HA 4.089 4.089 3.925 0.164 RESID 82 (L): C 178.607 178.607 179.055 -0.448 RESID 82 (L): CA 57.813 57.813 57.774 0.039 RESID 82 (L): CB 42.664 42.664 41.637 1.027 RESID 82 (L): H 8.959 8.959 8.635 0.324 RESID 83 (K): N 117.856 117.856 119.485 -1.629 RESID 83 (K): HA 4.062 4.062 4.168 -0.106 RESID 83 (K): C 178.808 178.808 179.161 -0.353 RESID 83 (K): CA 60.462 60.462 58.667 1.795 RESID 83 (K): CB 32.416 32.416 31.907 0.509 RESID 83 (K): H 7.848 7.848 8.072 -0.224 RESID 84 (A): N 120.485 120.485 119.882 0.603 RESID 84 (A): HA 4.266 4.266 4.219 0.047 RESID 84 (A): C 179.515 179.515 178.645 0.870 RESID 84 (A): CA 54.766 54.766 54.718 0.048 RESID 84 (A): CB 18.367 18.367 18.297 0.070 RESID 84 (A): H 7.672 7.672 8.027 -0.355 RESID 85 (A): N 120.214 120.214 122.547 -2.333 RESID 85 (A): HA 4.145 4.145 4.236 -0.091 RESID 85 (A): C 179.546 179.546 179.762 -0.216 RESID 85 (A): CA 54.454 54.454 54.433 0.021 RESID 85 (A): CB 18.272 18.272 18.614 -0.342 RESID 85 (A): H 8.378 8.378 7.716 0.662 RESID 86 (H): N 116.570 116.570 118.730 -2.160 RESID 86 (H): HA 4.061 4.061 4.458 -0.397 RESID 86 (H): C 176.156 176.156 176.694 -0.538 RESID 86 (H): CA 58.740 58.740 58.493 0.247 RESID 86 (H): CB 30.666 30.666 30.421 0.245 RESID 86 (H): H 8.076 8.076 8.454 -0.378 RESID 87 (Y): N 118.553 118.553 119.381 -0.828 RESID 87 (Y): HA 4.260 4.260 4.212 0.048 RESID 87 (Y): C 176.610 176.610 175.835 0.775 RESID 87 (Y): CA 59.697 59.697 56.266 3.431 RESID 87 (Y): CB 38.323 38.323 37.839 0.484 RESID 87 (Y): H 7.894 7.894 7.919 -0.025 RESID 88 (H): N 116.416 116.416 121.536 -5.120 RESID 88 (H): HA 4.557 4.557 4.458 0.099 RESID 88 (H): C 175.523 175.523 175.915 -0.392 RESID 88 (H): CA 56.819 56.819 57.220 -0.401 RESID 88 (H): CB 29.863 29.863 28.410 1.453 RESID 88 (H): H 7.939 7.939 8.163 -0.224 RESID 89 (T): N 111.235 111.235 113.945 -2.710 RESID 89 (T): HA 4.209 4.209 3.953 0.256 RESID 89 (T): C 174.416 174.416 173.285 1.131 RESID 89 (T): CA 62.637 62.637 61.620 1.017 RESID 89 (T): CB 69.854 69.854 68.629 1.225 RESID 89 (T): H 7.695 7.695 7.249 0.446 RESID 90 (H): N 120.273 120.273 117.197 3.076 RESID 90 (H): HA 4.583 4.583 4.301 0.282 RESID 90 (H): C 174.189 174.189 174.619 -0.430 RESID 90 (H): CA 56.108 56.108 55.955 0.153 RESID 90 (H): CB 29.837 29.837 28.472 1.365 RESID 90 (H): H 8.100 8.100 7.674 0.426 RESID 91 (K): N 122.167 122.167 121.798 0.369 RESID 91 (K): HA 4.224 4.224 4.230 -0.006 RESID 91 (K): C 175.189 175.189 176.771 -1.582 RESID 91 (K): CA 56.221 56.221 58.181 -1.960 RESID 91 (K): CB 33.029 33.029 33.116 -0.087 RESID 91 (K): H 8.024 8.024 8.461 -0.437 N HA C CA CB H RESID 3 (K): -6.548 ----- ----- 2.277 -1.057 0.326 RESID 6 (E): ----- 0.052 2.902 1.320 0.550 ----- RESID 7 (H): 1.320 0.434 -0.319 0.223 -0.072 -0.101 RESID 8 (L): -3.584 0.060 -0.672 0.132 -1.082 0.466 RESID 9 (E): 0.021 -0.251 -1.055 0.411 0.216 0.371 RESID 10 (G): -2.403 ----- 0.133 0.064 ----- 0.133 RESID 11 (I): -2.104 -0.239 -0.438 1.911 -0.570 -0.185 RESID 12 (V): -1.058 -0.302 0.130 -0.063 -0.007 -0.591 RESID 13 (N): -0.579 0.079 0.912 0.181 -0.532 0.808 RESID 14 (I): 1.016 ----- -0.191 -0.154 -0.476 0.417 RESID 15 (F): -0.790 ----- ----- 1.744 2.348 0.135 RESID 16 (H): ----- -0.026 -0.716 -1.657 -0.860 ----- RESID 17 (Q): 0.012 ----- 0.321 -0.164 -0.219 0.536 RESID 18 (Y): -5.703 ----- ----- 0.881 ----- -0.539 RESID 29 (S): ----- -0.344 -1.004 0.812 0.307 ----- RESID 30 (K): -1.730 -0.239 0.231 2.642 -2.408 0.354 RESID 31 (G): -1.801 ----- 1.454 -0.202 ----- -0.220 RESID 32 (E): -0.143 -0.118 0.295 0.871 2.192 -0.121 RESID 33 (L): -4.082 0.003 -0.195 -0.412 0.512 1.241 RESID 34 (K): -0.298 0.052 0.237 0.959 -0.170 0.253 RESID 35 (Q): 0.422 0.326 -1.971 1.455 0.381 -0.019 RESID 36 (L): -0.932 -0.956 0.060 1.720 -0.042 -0.329 RESID 37 (L): -0.257 -0.334 -1.184 1.002 0.768 0.470 RESID 38 (T): -5.307 -0.010 0.047 0.275 0.288 -0.278 RESID 39 (K): -2.059 0.063 1.028 -0.449 -0.112 -0.224 RESID 40 (E): -6.981 0.654 1.668 -0.812 0.168 0.147 RESID 41 (L): -1.871 -0.237 -0.758 0.138 1.201 -0.055 RESID 42 (A): -4.843 0.045 0.426 0.178 0.982 -1.447 RESID 43 (N): 1.624 0.060 -0.870 -0.100 0.293 0.524 RESID 44 (T): -0.400 -0.386 -1.148 0.632 -0.215 0.045 RESID 45 (I): -1.755 0.040 -0.215 -1.853 -1.523 0.009 RESID 46 (K): -1.702 -0.105 0.370 -0.180 0.520 -0.159 RESID 47 (N): -3.011 0.183 -0.502 -0.156 -0.095 -0.317 RESID 48 (I): -4.697 0.076 -1.602 -0.296 0.417 -0.389 RESID 49 (K): -1.160 -0.065 0.670 0.827 0.240 -0.243 RESID 50 (D): -1.550 -0.118 0.105 -0.435 -0.247 -0.356 RESID 51 (K): -0.409 -0.045 -0.819 0.159 0.450 -0.335 RESID 52 (A): -2.830 0.037 0.732 -0.090 0.569 0.257 RESID 53 (V): -0.478 0.025 -0.091 -0.433 0.491 -0.322 RESID 54 (I): -1.991 -0.060 0.052 -1.641 -0.729 -1.097 RESID 55 (D): -2.097 -0.080 0.244 0.084 -0.456 -0.118 RESID 56 (E): 0.339 0.086 0.387 0.096 -0.049 -0.286 RESID 57 (I): 0.782 0.004 0.396 0.035 -0.447 0.740 RESID 58 (F): -1.581 -0.298 -1.213 1.123 0.416 0.002 RESID 59 (Q): -2.003 0.028 0.452 0.525 0.520 -0.582 RESID 60 (G): -0.839 ----- 0.122 0.232 ----- 0.441 RESID 61 (L): -0.965 -0.008 1.383 -0.050 1.760 0.374 RESID 62 (D): -3.809 0.177 0.268 0.071 -0.951 -0.632 RESID 63 (A): 0.894 0.003 0.368 0.676 0.171 -0.385 RESID 64 (N): -5.035 0.163 -0.785 -1.787 -1.616 -0.403 RESID 65 (Q): -1.268 -0.099 0.105 0.650 0.276 -0.162 RESID 66 (D): -1.428 0.105 1.570 -1.159 -1.088 0.528 RESID 67 (E): -2.031 -0.544 0.529 0.453 -1.099 1.346 RESID 68 (Q): -2.261 0.076 -0.928 -0.134 0.632 0.275 RESID 69 (V): 5.015 ----- 0.982 0.849 2.098 1.688 RESID 70 (D): 0.701 0.223 -2.425 -1.345 -3.868 -0.004 RESID 71 (F): -0.980 -0.828 -1.380 1.484 -0.362 0.266 RESID 72 (Q): -4.960 -0.336 2.135 -0.215 -0.741 -0.963 RESID 73 (E): 1.063 -0.055 0.512 -0.728 0.959 -0.045 RESID 74 (F): -0.752 -0.273 -0.220 0.009 0.733 0.473 RESID 75 (I): -0.581 -0.568 -0.402 1.533 -0.995 -0.319 RESID 76 (S): -2.508 -0.043 -0.305 1.149 -0.499 -0.282 RESID 77 (L): -3.195 0.017 -0.609 -1.328 -1.022 -0.606 RESID 78 (V): 1.116 -0.414 -0.561 1.187 -0.619 -0.553 RESID 79 (A): -4.234 -0.083 -0.033 0.799 0.480 0.560 RESID 80 (I): -1.970 -0.054 0.730 1.255 1.547 -0.739 RESID 81 (A): 0.428 -0.071 -0.812 -0.222 0.681 0.629 RESID 82 (L): -0.624 0.164 -0.448 0.039 1.027 0.324 RESID 83 (K): -1.629 -0.106 -0.353 1.795 0.509 -0.224 RESID 84 (A): 0.603 0.047 0.870 0.048 0.070 -0.355 RESID 85 (A): -2.333 -0.091 -0.216 0.021 -0.342 0.662 RESID 86 (H): -2.160 -0.397 -0.538 0.247 0.245 -0.378 RESID 87 (Y): -0.828 0.048 0.775 3.431 0.484 -0.025 RESID 88 (H): -5.120 0.099 -0.392 -0.401 1.453 -0.224 RESID 89 (T): -2.710 0.256 1.131 1.017 1.225 0.446 RESID 90 (H): 3.076 0.282 -0.430 0.153 1.365 0.426 RESID 91 (K): 0.369 -0.006 -1.582 -1.960 -0.087 -0.437 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 74 Average Difference: 1.516 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 75 Average Difference: 0.059 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 75 Average Difference: 0.043 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 78 Average Difference: -0.263 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 74 Average Difference: -0.022 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 74 Average Difference: -0.008 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.386 0.179 RESID 2 (T): C 174.673 174.673 174.421 0.252 RESID 2 (T): CA 61.576 61.576 62.545 -0.969 RESID 2 (T): CB 66.138 66.138 68.989 -2.851 RESID 3 (K): N 120.222 120.222 121.399 -1.177 RESID 3 (K): CA 58.521 58.521 57.695 0.826 RESID 3 (K): CB 31.690 31.690 32.284 -0.594 RESID 3 (K): H 9.200 9.200 8.361 0.839 RESID 6 (E): HA 4.104 4.104 4.052 0.052 RESID 6 (E): C 180.470 180.470 177.851 2.619 RESID 6 (E): CA 59.835 59.835 59.002 0.833 RESID 6 (E): CB 29.651 29.651 29.563 0.088 RESID 7 (H): N 119.058 119.058 117.572 1.486 RESID 7 (H): HA 4.790 4.790 4.423 0.367 RESID 7 (H): C 177.658 177.658 178.235 -0.577 RESID 7 (H): CA 59.706 59.706 58.760 0.946 RESID 7 (H): CB 29.933 29.933 30.428 -0.495 RESID 7 (H): H 7.849 7.849 7.783 0.066 RESID 8 (L): N 117.004 117.004 120.691 -3.687 RESID 8 (L): HA 4.082 4.082 4.005 0.077 RESID 8 (L): C 178.343 178.343 178.897 -0.554 RESID 8 (L): CA 58.328 58.328 58.391 -0.063 RESID 8 (L): CB 40.708 40.708 41.911 -1.203 RESID 8 (L): H 8.193 8.193 8.219 -0.026 RESID 9 (E): N 117.814 117.814 118.844 -1.030 RESID 9 (E): HA 3.830 3.830 4.073 -0.243 RESID 9 (E): C 178.601 178.601 179.247 -0.646 RESID 9 (E): CA 59.424 59.424 59.498 -0.074 RESID 9 (E): CB 29.311 29.311 29.446 -0.135 RESID 9 (E): H 8.360 8.360 8.723 -0.363 RESID 10 (G): N 106.127 106.127 108.245 -2.118 RESID 10 (G): C 175.996 175.996 176.678 -0.682 RESID 10 (G): CA 46.933 46.933 47.152 -0.219 RESID 10 (G): H 7.946 7.946 7.845 0.101 RESID 11 (I): N 120.980 120.980 122.863 -1.883 RESID 11 (I): HA 3.649 3.649 4.014 -0.365 RESID 11 (I): C 177.411 177.411 178.427 -1.016 RESID 11 (I): CA 66.602 66.602 63.486 3.116 RESID 11 (I): CB 37.470 37.470 37.347 0.123 RESID 11 (I): H 7.627 7.627 7.784 -0.157 RESID 12 (V): N 119.322 119.322 120.490 -1.168 RESID 12 (V): HA 3.536 3.536 3.924 -0.388 RESID 12 (V): C 178.052 178.052 178.172 -0.120 RESID 12 (V): CA 67.433 67.433 67.621 -0.188 RESID 12 (V): CB 31.442 31.442 31.748 -0.306 RESID 12 (V): H 7.785 7.785 8.269 -0.484 RESID 13 (N): N 117.258 117.258 118.173 -0.915 RESID 13 (N): HA 4.636 4.636 4.568 0.068 RESID 13 (N): C 178.709 178.709 177.590 1.119 RESID 13 (N): CA 56.426 56.426 56.675 -0.249 RESID 13 (N): CB 38.158 38.158 38.949 -0.791 RESID 13 (N): H 8.801 8.801 8.515 0.286 RESID 14 (I): N 121.397 121.397 120.523 0.874 RESID 14 (I): C 177.379 177.379 176.997 0.382 RESID 14 (I): CA 65.162 65.162 63.114 2.048 RESID 14 (I): CB 37.368 37.368 37.916 -0.548 RESID 14 (I): H 8.354 8.354 8.105 0.249 RESID 15 (F): N 119.519 119.519 121.315 -1.796 RESID 15 (F): CA 63.141 63.141 60.231 2.910 RESID 15 (F): CB 40.761 40.761 38.288 2.473 RESID 15 (F): H 8.217 8.217 7.845 0.372 RESID 16 (H): HA 4.381 4.381 4.177 0.204 RESID 16 (H): C 176.628 176.628 177.462 -0.834 RESID 16 (H): CA 57.904 57.904 59.500 -1.596 RESID 16 (H): CB 29.175 29.175 30.263 -1.088 RESID 17 (Q): N 118.990 118.990 119.907 -0.917 RESID 17 (Q): C 177.654 177.654 177.897 -0.243 RESID 17 (Q): CA 58.554 58.554 58.869 -0.315 RESID 17 (Q): CB 28.563 28.563 28.459 0.104 RESID 17 (Q): H 8.271 8.271 7.770 0.501 RESID 18 (Y): N 113.437 113.437 116.506 -3.069 RESID 18 (Y): CA 60.686 60.686 60.760 -0.074 RESID 18 (Y): H 7.295 7.295 7.774 -0.479 RESID 29 (S): HA 4.784 4.784 5.126 -0.342 RESID 29 (S): C 174.623 174.623 175.272 -0.649 RESID 29 (S): CA 57.281 57.281 57.068 0.213 RESID 29 (S): CB 65.512 65.512 65.419 0.093 RESID 30 (K): N 121.648 121.648 121.651 -0.003 RESID 30 (K): HA 3.474 3.474 3.657 -0.183 RESID 30 (K): C 178.587 178.587 178.430 0.157 RESID 30 (K): CA 61.548 61.548 58.886 2.662 RESID 30 (K): CB 29.092 29.092 31.512 -2.421 RESID 30 (K): H 9.160 9.160 8.608 0.552 RESID 31 (G): N 104.707 104.707 107.230 -2.523 RESID 31 (G): C 177.299 177.299 176.173 1.126 RESID 31 (G): CA 47.077 47.077 47.415 -0.338 RESID 31 (G): H 8.384 8.384 7.785 0.599 RESID 32 (E): N 121.690 121.690 121.953 -0.263 RESID 32 (E): HA 4.134 4.134 4.160 -0.026 RESID 32 (E): C 178.989 178.989 178.857 0.132 RESID 32 (E): CA 59.293 59.293 58.993 0.300 RESID 32 (E): CB 31.281 31.281 29.271 2.010 RESID 32 (E): H 7.600 7.600 7.627 -0.027 RESID 33 (L): N 118.564 118.564 122.353 -3.789 RESID 33 (L): HA 4.100 4.100 4.130 -0.030 RESID 33 (L): C 178.219 178.219 178.214 0.005 RESID 33 (L): CA 57.834 57.834 58.621 -0.787 RESID 33 (L): CB 42.489 42.489 42.060 0.429 RESID 33 (L): H 8.849 8.849 7.900 0.949 RESID 34 (K): N 118.827 118.827 119.376 -0.549 RESID 34 (K): HA 3.793 3.793 3.778 0.015 RESID 34 (K): C 179.113 179.113 178.856 0.257 RESID 34 (K): CA 60.922 60.922 60.057 0.865 RESID 34 (K): CB 32.022 32.022 32.108 -0.086 RESID 34 (K): H 8.692 8.692 8.369 0.323 RESID 35 (Q): N 118.707 118.707 120.104 -1.397 RESID 35 (Q): HA 4.222 4.222 3.934 0.288 RESID 35 (Q): C 176.213 176.213 178.205 -1.992 RESID 35 (Q): CA 59.489 59.489 58.922 0.567 RESID 35 (Q): CB 28.259 28.259 28.600 -0.341 RESID 35 (Q): H 7.641 7.641 8.004 -0.363 RESID 36 (L): N 120.554 120.554 120.634 -0.080 RESID 36 (L): HA 2.783 2.783 3.161 -0.378 RESID 36 (L): C 179.360 179.360 178.715 0.645 RESID 36 (L): CA 59.798 59.798 57.858 1.940 RESID 36 (L): CB 41.857 41.857 41.907 -0.050 RESID 36 (L): H 7.820 7.820 8.134 -0.314 RESID 37 (L): N 117.542 117.542 117.739 -0.197 RESID 37 (L): HA 3.689 3.689 3.924 -0.235 RESID 37 (L): C 178.394 178.394 179.546 -1.152 RESID 37 (L): CA 58.947 58.947 58.125 0.822 RESID 37 (L): CB 42.436 42.436 41.585 0.851 RESID 37 (L): H 9.069 9.069 8.700 0.369 RESID 38 (T): N 107.117 107.117 110.269 -3.152 RESID 38 (T): HA 4.177 4.177 4.073 0.104 RESID 38 (T): C 176.080 176.080 176.022 0.058 RESID 38 (T): CA 65.578 65.578 65.411 0.167 RESID 38 (T): CB 69.186 69.186 68.789 0.397 RESID 38 (T): H 7.831 7.831 8.351 -0.520 RESID 39 (K): N 116.737 116.737 120.472 -3.735 RESID 39 (K): HA 4.427 4.427 4.361 0.066 RESID 39 (K): C 179.005 179.005 178.329 0.676 RESID 39 (K): CA 57.525 57.525 57.602 -0.077 RESID 39 (K): CB 33.416 33.416 33.470 -0.054 RESID 39 (K): H 8.061 8.061 7.561 0.500 RESID 40 (E): N 111.150 111.150 118.382 -7.232 RESID 40 (E): HA 5.037 5.037 4.460 0.577 RESID 40 (E): C 179.085 179.085 177.470 1.615 RESID 40 (E): CA 56.655 56.655 57.427 -0.772 RESID 40 (E): CB 30.830 30.830 30.776 0.054 RESID 40 (E): H 8.423 8.423 8.393 0.030 RESID 41 (L): N 118.592 118.592 119.784 -1.192 RESID 41 (L): HA 4.375 4.375 4.698 -0.323 RESID 41 (L): C 177.414 177.414 177.828 -0.414 RESID 41 (L): CA 53.872 53.872 52.676 1.196 RESID 41 (L): CB 42.637 42.637 40.071 2.566 RESID 41 (L): H 7.588 7.588 7.722 -0.134 RESID 42 (A): N 119.305 119.305 123.971 -4.666 RESID 42 (A): HA 4.038 4.038 4.024 0.014 RESID 42 (A): C 177.989 177.989 177.908 0.081 RESID 42 (A): CA 55.064 55.064 54.585 0.479 RESID 42 (A): CB 19.532 19.532 18.952 0.580 RESID 42 (A): H 6.796 6.796 8.009 -1.213 RESID 43 (N): N 113.067 113.067 112.142 0.925 RESID 43 (N): HA 4.888 4.888 4.793 0.095 RESID 43 (N): C 175.178 175.178 176.134 -0.956 RESID 43 (N): CA 53.222 53.222 53.978 -0.756 RESID 43 (N): CB 39.279 39.279 39.094 0.185 RESID 43 (N): H 9.156 9.156 8.499 0.656 RESID 44 (T): N 115.195 115.195 115.171 0.024 RESID 44 (T): HA 4.147 4.147 4.482 -0.335 RESID 44 (T): C 173.309 173.309 174.276 -0.967 RESID 44 (T): CA 65.449 65.449 63.863 1.586 RESID 44 (T): CB 70.265 70.265 70.729 -0.464 RESID 44 (T): H 7.744 7.744 7.573 0.171 RESID 45 (I): N 120.137 120.137 123.076 -2.939 RESID 45 (I): HA 4.218 4.218 4.165 0.053 RESID 45 (I): C 175.119 175.119 175.348 -0.229 RESID 45 (I): CA 59.388 59.388 61.254 -1.866 RESID 45 (I): CB 37.743 37.743 38.913 -1.169 RESID 45 (I): H 7.406 7.406 7.480 -0.074 RESID 46 (K): N 125.269 125.269 128.109 -2.840 RESID 46 (K): HA 4.106 4.106 4.193 -0.087 RESID 46 (K): C 176.721 176.721 176.376 0.345 RESID 46 (K): CA 57.389 57.389 57.740 -0.351 RESID 46 (K): CB 32.862 32.862 32.520 0.342 RESID 46 (K): H 8.269 8.269 8.525 -0.256 RESID 47 (N): N 114.847 114.847 117.202 -2.355 RESID 47 (N): HA 4.559 4.559 4.403 0.156 RESID 47 (N): C 175.329 175.329 175.878 -0.549 RESID 47 (N): CA 54.228 54.228 54.339 -0.111 RESID 47 (N): CB 37.152 37.152 37.407 -0.255 RESID 47 (N): H 8.657 8.657 8.980 -0.323 RESID 48 (I): N 112.663 112.663 117.395 -4.732 RESID 48 (I): HA 3.890 3.890 3.839 0.051 RESID 48 (I): C 174.089 174.089 175.673 -1.584 RESID 48 (I): CA 61.354 61.354 61.500 -0.146 RESID 48 (I): CB 38.299 38.299 37.866 0.433 RESID 48 (I): H 7.080 7.080 7.488 -0.408 RESID 49 (K): N 114.781 114.781 116.370 -1.589 RESID 49 (K): HA 4.176 4.176 4.256 -0.080 RESID 49 (K): C 176.784 176.784 175.928 0.856 RESID 49 (K): CA 56.874 56.874 55.952 0.922 RESID 49 (K): CB 32.225 32.225 32.036 0.189 RESID 49 (K): H 7.637 7.637 8.031 -0.395 RESID 50 (D): N 120.943 120.943 122.478 -1.535 RESID 50 (D): HA 4.587 4.587 4.682 -0.095 RESID 50 (D): C 176.654 176.654 176.507 0.147 RESID 50 (D): CA 54.057 54.057 54.741 -0.684 RESID 50 (D): CB 41.804 41.804 42.173 -0.369 RESID 50 (D): H 7.822 7.822 8.135 -0.313 RESID 51 (K): N 125.872 125.872 126.522 -0.650 RESID 51 (K): HA 3.906 3.906 3.979 -0.073 RESID 51 (K): C 177.317 177.317 177.835 -0.518 RESID 51 (K): CA 59.535 59.535 59.129 0.406 RESID 51 (K): CB 32.695 32.695 32.349 0.346 RESID 51 (K): H 8.537 8.537 8.877 -0.340 RESID 52 (A): N 119.034 119.034 120.988 -1.954 RESID 52 (A): HA 4.217 4.217 4.109 0.108 RESID 52 (A): C 180.462 180.462 179.323 1.139 RESID 52 (A): CA 54.727 54.727 54.869 -0.142 RESID 52 (A): CB 18.621 18.621 18.046 0.575 RESID 52 (A): H 8.494 8.494 8.335 0.159 RESID 53 (V): N 119.033 119.033 119.325 -0.292 RESID 53 (V): HA 3.765 3.765 3.704 0.061 RESID 53 (V): C 178.089 178.089 177.891 0.198 RESID 53 (V): CA 65.786 65.786 66.611 -0.825 RESID 53 (V): CB 31.838 31.838 31.757 0.081 RESID 53 (V): H 7.426 7.426 7.698 -0.272 RESID 54 (I): N 118.447 118.447 120.275 -1.828 RESID 54 (I): HA 3.560 3.560 3.571 -0.011 RESID 54 (I): C 177.675 177.675 177.599 0.076 RESID 54 (I): CA 64.200 64.200 65.799 -1.599 RESID 54 (I): CB 36.602 36.602 37.463 -0.861 RESID 54 (I): H 7.529 7.529 8.547 -1.018 RESID 55 (D): N 118.421 118.421 120.040 -1.619 RESID 55 (D): HA 4.319 4.319 4.396 -0.077 RESID 55 (D): C 178.704 178.704 178.503 0.201 RESID 55 (D): CA 58.095 58.095 58.096 -0.001 RESID 55 (D): CB 40.211 40.211 40.818 -0.607 RESID 55 (D): H 8.117 8.117 8.429 -0.312 RESID 56 (E): N 119.992 119.992 119.571 0.421 RESID 56 (E): HA 4.079 4.079 4.041 0.038 RESID 56 (E): C 179.945 179.945 179.474 0.471 RESID 56 (E): CA 59.549 59.549 59.313 0.236 RESID 56 (E): CB 29.686 29.686 29.420 0.266 RESID 56 (E): H 7.818 7.818 8.189 -0.371 RESID 57 (I): N 120.599 120.599 119.621 0.978 RESID 57 (I): HA 3.754 3.754 3.850 -0.096 RESID 57 (I): C 178.258 178.258 178.212 0.046 RESID 57 (I): CA 65.137 65.137 62.623 2.514 RESID 57 (I): CB 37.785 37.785 37.079 0.706 RESID 57 (I): H 8.473 8.473 7.875 0.598 RESID 58 (F): N 119.247 119.247 121.635 -2.388 RESID 58 (F): HA 3.672 3.672 3.993 -0.321 RESID 58 (F): C 176.228 176.228 177.410 -1.182 RESID 58 (F): CA 63.297 63.297 62.223 1.074 RESID 58 (F): CB 39.522 39.522 38.957 0.565 RESID 58 (F): H 8.743 8.743 8.938 -0.195 RESID 59 (Q): N 114.777 114.777 117.242 -2.465 RESID 59 (Q): HA 3.978 3.978 4.001 -0.023 RESID 59 (Q): C 178.635 178.635 178.414 0.221 RESID 59 (Q): CA 58.663 58.663 58.101 0.562 RESID 59 (Q): CB 28.556 28.556 28.062 0.494 RESID 59 (Q): H 8.242 8.242 8.878 -0.636 RESID 60 (G): N 104.007 104.007 104.231 -0.224 RESID 60 (G): C 175.522 175.522 175.234 0.288 RESID 60 (G): CA 46.312 46.312 46.002 0.310 RESID 60 (G): H 7.868 7.868 7.483 0.385 RESID 61 (L): N 117.402 117.402 118.081 -0.679 RESID 61 (L): HA 4.281 4.281 4.305 -0.024 RESID 61 (L): C 179.073 179.073 177.510 1.563 RESID 61 (L): CA 55.473 55.473 55.416 0.057 RESID 61 (L): CB 44.132 44.132 42.569 1.563 RESID 61 (L): H 7.740 7.740 7.175 0.565 RESID 62 (D): N 116.375 116.375 120.473 -4.098 RESID 62 (D): HA 4.548 4.548 4.774 -0.226 RESID 62 (D): C 176.881 176.881 175.965 0.916 RESID 62 (D): CA 53.110 53.110 52.086 1.024 RESID 62 (D): CB 38.335 38.335 39.513 -1.178 RESID 62 (D): H 7.547 7.547 8.251 -0.704 RESID 63 (A): N 129.968 129.968 126.864 3.104 RESID 63 (A): HA 4.136 4.136 4.127 0.009 RESID 63 (A): C 178.577 178.577 178.318 0.259 RESID 63 (A): CA 54.557 54.557 53.843 0.714 RESID 63 (A): CB 19.137 19.137 18.994 0.142 RESID 63 (A): H 8.109 8.109 7.921 0.188 RESID 64 (N): N 111.009 111.009 115.616 -4.607 RESID 64 (N): HA 4.753 4.753 4.599 0.154 RESID 64 (N): C 174.635 174.635 174.786 -0.151 RESID 64 (N): CA 51.656 51.656 53.089 -1.433 RESID 64 (N): CB 36.949 36.949 38.924 -1.975 RESID 64 (N): H 7.812 7.812 8.101 -0.289 RESID 65 (Q): N 113.778 113.778 115.069 -1.291 RESID 65 (Q): HA 4.004 4.004 4.171 -0.167 RESID 65 (Q): C 175.030 175.030 174.832 0.198 RESID 65 (Q): CA 57.411 57.411 56.824 0.587 RESID 65 (Q): CB 26.515 26.515 25.792 0.723 RESID 65 (Q): H 7.713 7.713 7.873 -0.160 RESID 66 (D): N 117.958 117.958 120.231 -2.273 RESID 66 (D): HA 4.830 4.830 4.739 0.091 RESID 66 (D): C 177.234 177.234 176.512 0.722 RESID 66 (D): CA 52.870 52.870 54.005 -1.135 RESID 66 (D): CB 40.725 40.725 42.186 -1.461 RESID 66 (D): H 8.491 8.491 8.188 0.303 RESID 67 (E): N 115.206 115.206 115.750 -0.544 RESID 67 (E): HA 3.820 3.820 4.463 -0.643 RESID 67 (E): C 174.986 174.986 174.460 0.526 RESID 67 (E): CA 58.201 58.201 57.915 0.286 RESID 67 (E): CB 27.039 27.039 27.375 -0.336 RESID 67 (E): H 10.173 10.173 8.909 1.264 RESID 68 (Q): N 114.196 114.196 112.992 1.204 RESID 68 (Q): HA 5.125 5.125 5.249 -0.124 RESID 68 (Q): C 174.434 174.434 174.411 0.023 RESID 68 (Q): CA 53.899 53.899 54.047 -0.148 RESID 68 (Q): CB 32.178 32.178 31.890 0.288 RESID 68 (Q): H 7.995 7.995 7.726 0.269 RESID 69 (V): N 125.989 125.989 119.145 6.844 RESID 69 (V): C 176.103 176.103 174.530 1.573 RESID 69 (V): CA 61.147 61.147 61.034 0.113 RESID 69 (V): CB 33.276 33.276 33.064 0.212 RESID 69 (V): H 10.127 10.127 9.083 1.044 RESID 70 (D): N 128.294 128.294 125.764 2.530 RESID 70 (D): HA 4.892 4.892 4.842 0.050 RESID 70 (D): C 175.093 175.093 178.011 -2.918 RESID 70 (D): CA 52.619 52.619 54.082 -1.463 RESID 70 (D): CB 39.240 39.240 43.633 -4.393 RESID 70 (D): H 8.923 8.923 8.884 0.039 RESID 71 (F): N 117.642 117.642 118.504 -0.862 RESID 71 (F): HA 3.190 3.190 4.167 -0.977 RESID 71 (F): C 176.226 176.226 177.507 -1.281 RESID 71 (F): CA 63.056 63.056 61.834 1.222 RESID 71 (F): CB 38.714 38.714 39.345 -0.631 RESID 71 (F): H 9.164 9.164 8.997 0.167 RESID 72 (Q): N 114.740 114.740 119.595 -4.855 RESID 72 (Q): HA 3.699 3.699 4.069 -0.370 RESID 72 (Q): C 179.845 179.845 177.713 2.132 RESID 72 (Q): CA 59.465 59.465 59.614 -0.149 RESID 72 (Q): CB 27.756 27.756 28.516 -0.760 RESID 72 (Q): H 7.792 7.792 8.146 -0.354 RESID 73 (E): N 120.553 120.553 119.669 0.884 RESID 73 (E): HA 4.045 4.045 4.143 -0.098 RESID 73 (E): C 179.372 179.372 178.920 0.452 RESID 73 (E): CA 58.743 58.743 58.870 -0.126 RESID 73 (E): CB 29.922 29.922 29.444 0.478 RESID 73 (E): H 8.583 8.583 8.508 0.075 RESID 74 (F): N 120.120 120.120 121.267 -1.147 RESID 74 (F): HA 3.900 3.900 4.095 -0.195 RESID 74 (F): C 176.640 176.640 176.532 0.108 RESID 74 (F): CA 60.448 60.448 60.612 -0.164 RESID 74 (F): CB 39.429 39.429 38.466 0.963 RESID 74 (F): H 8.711 8.711 8.653 0.058 RESID 75 (I): N 120.081 120.081 120.105 -0.024 RESID 75 (I): HA 2.919 2.919 3.477 -0.558 RESID 75 (I): C 177.055 177.055 177.185 -0.130 RESID 75 (I): CA 65.937 65.937 65.287 0.650 RESID 75 (I): CB 36.768 36.768 37.766 -0.998 RESID 75 (I): H 7.569 7.569 7.791 -0.222 RESID 76 (S): N 112.918 112.918 115.376 -2.458 RESID 76 (S): HA 4.102 4.102 4.101 0.001 RESID 76 (S): C 176.466 176.466 176.338 0.128 RESID 76 (S): CA 62.401 62.401 61.477 0.924 RESID 76 (S): CB 62.636 62.636 62.505 0.131 RESID 76 (S): H 7.311 7.311 7.707 -0.396 RESID 77 (L): N 121.419 121.419 123.460 -2.041 RESID 77 (L): HA 4.062 4.062 3.969 0.093 RESID 77 (L): C 177.621 177.621 177.933 -0.312 RESID 77 (L): CA 56.628 56.628 57.747 -1.119 RESID 77 (L): CB 40.382 40.382 41.025 -0.643 RESID 77 (L): H 7.248 7.248 7.372 -0.124 RESID 78 (V): N 118.776 118.776 117.858 0.918 RESID 78 (V): HA 3.034 3.034 3.389 -0.355 RESID 78 (V): C 176.890 176.890 177.539 -0.649 RESID 78 (V): CA 67.097 67.097 65.931 1.166 RESID 78 (V): CB 30.270 30.270 30.862 -0.592 RESID 78 (V): H 7.145 7.145 7.580 -0.435 RESID 79 (A): N 119.829 119.829 123.660 -3.831 RESID 79 (A): HA 3.863 3.863 3.966 -0.103 RESID 79 (A): C 179.511 179.511 179.553 -0.042 RESID 79 (A): CA 56.218 56.218 55.315 0.903 RESID 79 (A): CB 18.463 18.463 17.988 0.475 RESID 79 (A): H 8.040 8.040 7.435 0.605 RESID 80 (I): N 117.254 117.254 119.532 -2.278 RESID 80 (I): HA 3.635 3.635 3.655 -0.020 RESID 80 (I): C 178.887 178.887 177.909 0.978 RESID 80 (I): CA 65.287 65.287 64.061 1.226 RESID 80 (I): CB 38.870 38.870 37.371 1.498 RESID 80 (I): H 7.434 7.434 7.890 -0.456 RESID 81 (A): N 122.473 122.473 121.817 0.656 RESID 81 (A): HA 3.957 3.957 4.010 -0.053 RESID 81 (A): C 178.999 178.999 179.844 -0.845 RESID 81 (A): CA 54.892 54.892 55.004 -0.112 RESID 81 (A): CB 19.157 19.157 18.397 0.760 RESID 81 (A): H 8.528 8.528 8.083 0.445 RESID 82 (L): N 118.533 118.533 118.915 -0.382 RESID 82 (L): HA 4.089 4.089 3.928 0.161 RESID 82 (L): C 178.607 178.607 179.042 -0.435 RESID 82 (L): CA 57.813 57.813 57.851 -0.038 RESID 82 (L): CB 42.664 42.664 41.730 0.935 RESID 82 (L): H 8.959 8.959 8.533 0.426 RESID 83 (K): N 117.856 117.856 118.860 -1.004 RESID 83 (K): HA 4.062 4.062 4.122 -0.060 RESID 83 (K): C 178.808 178.808 179.357 -0.549 RESID 83 (K): CA 60.462 60.462 59.125 1.337 RESID 83 (K): CB 32.416 32.416 32.553 -0.137 RESID 83 (K): H 7.848 7.848 7.731 0.117 RESID 84 (A): N 120.485 120.485 121.202 -0.717 RESID 84 (A): HA 4.266 4.266 4.120 0.146 RESID 84 (A): C 179.515 179.515 179.096 0.419 RESID 84 (A): CA 54.766 54.766 54.809 -0.043 RESID 84 (A): CB 18.367 18.367 18.320 0.047 RESID 84 (A): H 7.672 7.672 8.382 -0.710 RESID 85 (A): N 120.214 120.214 120.434 -0.220 RESID 85 (A): HA 4.145 4.145 4.104 0.041 RESID 85 (A): C 179.546 179.546 178.584 0.962 RESID 85 (A): CA 54.454 54.454 55.068 -0.614 RESID 85 (A): CB 18.272 18.272 18.674 -0.402 RESID 85 (A): H 8.378 8.378 7.571 0.807 RESID 86 (H): N 116.570 116.570 117.901 -1.331 RESID 86 (H): HA 4.061 4.061 4.503 -0.442 RESID 86 (H): C 176.156 176.156 176.442 -0.286 RESID 86 (H): CA 58.740 58.740 58.642 0.097 RESID 86 (H): CB 30.666 30.666 31.064 -0.398 RESID 86 (H): H 8.076 8.076 8.006 0.070 RESID 87 (Y): N 118.553 118.553 119.748 -1.195 RESID 87 (Y): HA 4.260 4.260 4.281 -0.021 RESID 87 (Y): C 176.610 176.610 175.113 1.497 RESID 87 (Y): CA 59.697 59.697 56.616 3.081 RESID 87 (Y): CB 38.323 38.323 37.178 1.145 RESID 87 (Y): H 7.894 7.894 8.067 -0.173 RESID 88 (H): N 116.416 116.416 113.755 2.661 RESID 88 (H): HA 4.557 4.557 4.392 0.165 RESID 88 (H): C 175.523 175.523 175.225 0.298 RESID 88 (H): CA 56.819 56.819 57.177 -0.358 RESID 88 (H): CB 29.863 29.863 27.711 2.152 RESID 88 (H): H 7.939 7.939 7.801 0.138 RESID 89 (T): N 111.235 111.235 114.578 -3.343 RESID 89 (T): HA 4.209 4.209 4.198 0.011 RESID 89 (T): C 174.416 174.416 174.336 0.080 RESID 89 (T): CA 62.637 62.637 63.238 -0.601 RESID 89 (T): CB 69.854 69.854 69.865 -0.011 RESID 89 (T): H 7.695 7.695 7.702 -0.007 RESID 90 (H): N 120.273 120.273 113.017 7.256 RESID 90 (H): HA 4.583 4.583 4.616 -0.033 RESID 90 (H): C 174.189 174.189 174.109 0.080 RESID 90 (H): CA 56.108 56.108 55.399 0.709 RESID 90 (H): CB 29.837 29.837 28.902 0.935 RESID 90 (H): H 8.100 8.100 7.450 0.650 RESID 91 (K): N 122.167 122.167 122.535 -0.368 RESID 91 (K): HA 4.224 4.224 4.257 -0.033 RESID 91 (K): C 175.189 175.189 177.333 -2.144 RESID 91 (K): CA 56.221 56.221 58.503 -2.282 RESID 91 (K): CB 33.029 33.029 32.671 0.358 RESID 91 (K): H 8.024 8.024 8.592 -0.568 N HA C CA CB H RESID 3 (K): -1.177 ----- ----- 0.826 -0.594 0.839 RESID 6 (E): ----- 0.052 2.619 0.833 0.088 ----- RESID 7 (H): 1.486 0.367 -0.577 0.946 -0.495 0.066 RESID 8 (L): -3.687 0.077 -0.554 -0.063 -1.203 -0.026 RESID 9 (E): -1.030 -0.243 -0.646 -0.074 -0.135 -0.363 RESID 10 (G): -2.118 ----- -0.682 -0.219 ----- 0.101 RESID 11 (I): -1.883 -0.365 -1.016 3.116 0.123 -0.157 RESID 12 (V): -1.168 -0.388 -0.120 -0.188 -0.306 -0.484 RESID 13 (N): -0.915 0.068 1.119 -0.249 -0.791 0.286 RESID 14 (I): 0.874 ----- 0.382 2.048 -0.548 0.249 RESID 15 (F): -1.796 ----- ----- 2.910 2.473 0.372 RESID 16 (H): ----- 0.204 -0.834 -1.596 -1.088 ----- RESID 17 (Q): -0.917 ----- -0.243 -0.315 0.104 0.501 RESID 18 (Y): -3.069 ----- ----- -0.074 ----- -0.479 RESID 29 (S): ----- -0.342 -0.649 0.213 0.093 ----- RESID 30 (K): -0.003 -0.183 0.157 2.662 -2.421 0.552 RESID 31 (G): -2.523 ----- 1.126 -0.338 ----- 0.599 RESID 32 (E): -0.263 -0.026 0.132 0.300 2.010 -0.027 RESID 33 (L): -3.789 -0.030 0.005 -0.787 0.429 0.949 RESID 34 (K): -0.549 0.015 0.257 0.865 -0.086 0.323 RESID 35 (Q): -1.397 0.288 -1.992 0.567 -0.341 -0.363 RESID 36 (L): -0.080 -0.378 0.645 1.940 -0.050 -0.314 RESID 37 (L): -0.197 -0.235 -1.152 0.822 0.851 0.369 RESID 38 (T): -3.152 0.104 0.058 0.167 0.397 -0.520 RESID 39 (K): -3.735 0.066 0.676 -0.077 -0.054 0.500 RESID 40 (E): -7.232 0.577 1.615 -0.772 0.054 0.030 RESID 41 (L): -1.192 -0.323 -0.414 1.196 2.566 -0.134 RESID 42 (A): -4.666 0.014 0.081 0.479 0.580 -1.213 RESID 43 (N): 0.925 0.095 -0.956 -0.756 0.185 0.656 RESID 44 (T): 0.024 -0.335 -0.967 1.586 -0.464 0.171 RESID 45 (I): -2.939 0.053 -0.229 -1.866 -1.169 -0.074 RESID 46 (K): -2.840 -0.087 0.345 -0.351 0.342 -0.256 RESID 47 (N): -2.355 0.156 -0.549 -0.111 -0.255 -0.323 RESID 48 (I): -4.732 0.051 -1.584 -0.146 0.433 -0.408 RESID 49 (K): -1.589 -0.080 0.856 0.922 0.189 -0.395 RESID 50 (D): -1.535 -0.095 0.147 -0.684 -0.369 -0.313 RESID 51 (K): -0.650 -0.073 -0.518 0.406 0.346 -0.340 RESID 52 (A): -1.954 0.108 1.139 -0.142 0.575 0.159 RESID 53 (V): -0.292 0.061 0.198 -0.825 0.081 -0.272 RESID 54 (I): -1.828 -0.011 0.076 -1.599 -0.861 -1.018 RESID 55 (D): -1.619 -0.077 0.201 -0.001 -0.607 -0.312 RESID 56 (E): 0.421 0.038 0.471 0.236 0.266 -0.371 RESID 57 (I): 0.978 -0.096 0.046 2.514 0.706 0.598 RESID 58 (F): -2.388 -0.321 -1.182 1.074 0.565 -0.195 RESID 59 (Q): -2.465 -0.023 0.221 0.562 0.494 -0.636 RESID 60 (G): -0.224 ----- 0.288 0.310 ----- 0.385 RESID 61 (L): -0.679 -0.024 1.563 0.057 1.563 0.565 RESID 62 (D): -4.098 -0.226 0.916 1.024 -1.178 -0.704 RESID 63 (A): 3.104 0.009 0.259 0.714 0.142 0.188 RESID 64 (N): -4.607 0.154 -0.151 -1.433 -1.975 -0.289 RESID 65 (Q): -1.291 -0.167 0.198 0.587 0.723 -0.160 RESID 66 (D): -2.273 0.091 0.722 -1.135 -1.461 0.303 RESID 67 (E): -0.544 -0.643 0.526 0.286 -0.336 1.264 RESID 68 (Q): 1.204 -0.124 0.023 -0.148 0.288 0.269 RESID 69 (V): 6.844 ----- 1.573 0.113 0.212 1.044 RESID 70 (D): 2.530 0.050 -2.918 -1.463 -4.393 0.039 RESID 71 (F): -0.862 -0.977 -1.281 1.222 -0.631 0.167 RESID 72 (Q): -4.855 -0.370 2.132 -0.149 -0.760 -0.354 RESID 73 (E): 0.884 -0.098 0.452 -0.126 0.478 0.075 RESID 74 (F): -1.147 -0.195 0.108 -0.164 0.963 0.058 RESID 75 (I): -0.024 -0.558 -0.130 0.650 -0.998 -0.222 RESID 76 (S): -2.458 0.001 0.128 0.924 0.131 -0.396 RESID 77 (L): -2.041 0.093 -0.312 -1.119 -0.643 -0.124 RESID 78 (V): 0.918 -0.355 -0.649 1.166 -0.592 -0.435 RESID 79 (A): -3.831 -0.103 -0.042 0.903 0.475 0.605 RESID 80 (I): -2.278 -0.020 0.978 1.226 1.498 -0.456 RESID 81 (A): 0.656 -0.053 -0.845 -0.112 0.760 0.445 RESID 82 (L): -0.382 0.161 -0.435 -0.038 0.935 0.426 RESID 83 (K): -1.004 -0.060 -0.549 1.337 -0.137 0.117 RESID 84 (A): -0.717 0.146 0.419 -0.043 0.047 -0.710 RESID 85 (A): -0.220 0.041 0.962 -0.614 -0.402 0.807 RESID 86 (H): -1.331 -0.442 -0.286 0.097 -0.398 0.070 RESID 87 (Y): -1.195 -0.021 1.497 3.081 1.145 -0.173 RESID 88 (H): 2.661 0.165 0.298 -0.358 2.152 0.138 RESID 89 (T): -3.343 0.011 0.080 -0.601 -0.011 -0.007 RESID 90 (H): 7.256 -0.033 0.080 0.709 0.935 0.650 RESID 91 (K): -0.368 -0.033 -2.144 -2.282 0.358 -0.568 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 74 Average Difference: 1.118 +/- 2.311 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 75 Average Difference: 0.069 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 75 Average Difference: -0.019 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 78 Average Difference: -0.251 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 74 Average Difference: 0.025 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 74 Average Difference: -0.018 +/- 0.478 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.194 0.371 RESID 2 (T): C 174.673 174.673 173.468 1.205 RESID 2 (T): CA 61.576 61.576 63.141 -1.565 RESID 2 (T): CB 66.138 66.138 68.193 -2.055 RESID 3 (K): N 120.222 120.222 119.095 1.127 RESID 3 (K): CA 58.521 58.521 55.815 2.707 RESID 3 (K): CB 31.690 31.690 33.250 -1.560 RESID 3 (K): H 9.200 9.200 7.979 1.221 RESID 6 (E): HA 4.104 4.104 3.965 0.139 RESID 6 (E): C 180.470 180.470 177.149 3.321 RESID 6 (E): CA 59.835 59.835 59.003 0.832 RESID 6 (E): CB 29.651 29.651 29.769 -0.118 RESID 7 (H): N 119.058 119.058 117.263 1.795 RESID 7 (H): HA 4.790 4.790 4.496 0.294 RESID 7 (H): C 177.658 177.658 178.155 -0.497 RESID 7 (H): CA 59.706 59.706 58.968 0.738 RESID 7 (H): CB 29.933 29.933 29.862 0.071 RESID 7 (H): H 7.849 7.849 8.237 -0.388 RESID 8 (L): N 117.004 117.004 121.267 -4.263 RESID 8 (L): HA 4.082 4.082 4.129 -0.047 RESID 8 (L): C 178.343 178.343 178.751 -0.408 RESID 8 (L): CA 58.328 58.328 58.033 0.295 RESID 8 (L): CB 40.708 40.708 42.028 -1.319 RESID 8 (L): H 8.193 8.193 7.756 0.437 RESID 9 (E): N 117.814 117.814 119.059 -1.245 RESID 9 (E): HA 3.830 3.830 4.091 -0.261 RESID 9 (E): C 178.601 178.601 179.331 -0.730 RESID 9 (E): CA 59.424 59.424 59.032 0.392 RESID 9 (E): CB 29.311 29.311 29.418 -0.107 RESID 9 (E): H 8.360 8.360 8.456 -0.096 RESID 10 (G): N 106.127 106.127 108.694 -2.567 RESID 10 (G): C 175.996 175.996 176.466 -0.470 RESID 10 (G): CA 46.933 46.933 47.120 -0.187 RESID 10 (G): H 7.946 7.946 7.660 0.286 RESID 11 (I): N 120.980 120.980 122.858 -1.878 RESID 11 (I): HA 3.649 3.649 3.942 -0.293 RESID 11 (I): C 177.411 177.411 178.315 -0.904 RESID 11 (I): CA 66.602 66.602 63.263 3.340 RESID 11 (I): CB 37.470 37.470 37.218 0.252 RESID 11 (I): H 7.627 7.627 7.635 -0.008 RESID 12 (V): N 119.322 119.322 120.400 -1.078 RESID 12 (V): HA 3.536 3.536 3.743 -0.207 RESID 12 (V): C 178.052 178.052 178.374 -0.322 RESID 12 (V): CA 67.433 67.433 67.534 -0.101 RESID 12 (V): CB 31.442 31.442 31.414 0.028 RESID 12 (V): H 7.785 7.785 8.452 -0.667 RESID 13 (N): N 117.258 117.258 116.750 0.508 RESID 13 (N): HA 4.636 4.636 4.812 -0.176 RESID 13 (N): C 178.709 178.709 177.506 1.203 RESID 13 (N): CA 56.426 56.426 54.917 1.509 RESID 13 (N): CB 38.158 38.158 38.660 -0.502 RESID 13 (N): H 8.801 8.801 8.177 0.624 RESID 14 (I): N 121.397 121.397 120.721 0.676 RESID 14 (I): C 177.379 177.379 177.261 0.118 RESID 14 (I): CA 65.162 65.162 63.017 2.145 RESID 14 (I): CB 37.368 37.368 36.888 0.480 RESID 14 (I): H 8.354 8.354 8.025 0.329 RESID 15 (F): N 119.519 119.519 121.080 -1.561 RESID 15 (F): CA 63.141 63.141 61.864 1.277 RESID 15 (F): CB 40.761 40.761 39.113 1.648 RESID 15 (F): H 8.217 8.217 8.428 -0.211 RESID 16 (H): HA 4.381 4.381 4.719 -0.338 RESID 16 (H): C 176.628 176.628 177.357 -0.729 RESID 16 (H): CA 57.904 57.904 58.972 -1.068 RESID 16 (H): CB 29.175 29.175 30.127 -0.952 RESID 17 (Q): N 118.990 118.990 119.098 -0.108 RESID 17 (Q): C 177.654 177.654 177.485 0.169 RESID 17 (Q): CA 58.554 58.554 58.453 0.101 RESID 17 (Q): CB 28.563 28.563 28.485 0.078 RESID 17 (Q): H 8.271 8.271 7.734 0.537 RESID 18 (Y): N 113.437 113.437 119.185 -5.748 RESID 18 (Y): CA 60.686 60.686 60.054 0.632 RESID 18 (Y): H 7.295 7.295 7.448 -0.153 RESID 29 (S): HA 4.784 4.784 5.040 -0.256 RESID 29 (S): C 174.623 174.623 175.540 -0.917 RESID 29 (S): CA 57.281 57.281 56.588 0.693 RESID 29 (S): CB 65.512 65.512 64.749 0.763 RESID 30 (K): N 121.648 121.648 122.780 -1.132 RESID 30 (K): HA 3.474 3.474 3.503 -0.029 RESID 30 (K): C 178.587 178.587 178.710 -0.123 RESID 30 (K): CA 61.548 61.548 58.928 2.620 RESID 30 (K): CB 29.092 29.092 31.562 -2.470 RESID 30 (K): H 9.160 9.160 8.435 0.725 RESID 31 (G): N 104.707 104.707 106.266 -1.559 RESID 31 (G): C 177.299 177.299 176.156 1.143 RESID 31 (G): CA 47.077 47.077 47.417 -0.340 RESID 31 (G): H 8.384 8.384 8.417 -0.033 RESID 32 (E): N 121.690 121.690 120.526 1.164 RESID 32 (E): HA 4.134 4.134 3.596 0.538 RESID 32 (E): C 178.989 178.989 178.115 0.874 RESID 32 (E): CA 59.293 59.293 57.742 1.551 RESID 32 (E): CB 31.281 31.281 27.607 3.675 RESID 32 (E): H 7.600 7.600 7.528 0.072 RESID 33 (L): N 118.564 118.564 122.167 -3.603 RESID 33 (L): HA 4.100 4.100 3.978 0.122 RESID 33 (L): C 178.219 178.219 178.428 -0.209 RESID 33 (L): CA 57.834 57.834 58.120 -0.286 RESID 33 (L): CB 42.489 42.489 42.041 0.448 RESID 33 (L): H 8.849 8.849 7.788 1.061 RESID 34 (K): N 118.827 118.827 119.112 -0.285 RESID 34 (K): HA 3.793 3.793 3.798 -0.005 RESID 34 (K): C 179.113 179.113 178.802 0.311 RESID 34 (K): CA 60.922 60.922 60.144 0.778 RESID 34 (K): CB 32.022 32.022 32.223 -0.201 RESID 34 (K): H 8.692 8.692 8.561 0.131 RESID 35 (Q): N 118.707 118.707 119.535 -0.828 RESID 35 (Q): HA 4.222 4.222 4.021 0.201 RESID 35 (Q): C 176.213 176.213 178.590 -2.377 RESID 35 (Q): CA 59.489 59.489 58.904 0.585 RESID 35 (Q): CB 28.259 28.259 28.911 -0.652 RESID 35 (Q): H 7.641 7.641 7.465 0.176 RESID 36 (L): N 120.554 120.554 121.101 -0.547 RESID 36 (L): HA 2.783 2.783 3.936 -1.153 RESID 36 (L): C 179.360 179.360 178.957 0.403 RESID 36 (L): CA 59.798 59.798 58.228 1.569 RESID 36 (L): CB 41.857 41.857 42.062 -0.206 RESID 36 (L): H 7.820 7.820 8.317 -0.497 RESID 37 (L): N 117.542 117.542 117.158 0.384 RESID 37 (L): HA 3.689 3.689 3.993 -0.304 RESID 37 (L): C 178.394 178.394 179.466 -1.072 RESID 37 (L): CA 58.947 58.947 58.149 0.798 RESID 37 (L): CB 42.436 42.436 41.618 0.818 RESID 37 (L): H 9.069 9.069 8.789 0.280 RESID 38 (T): N 107.117 107.117 110.757 -3.640 RESID 38 (T): HA 4.177 4.177 4.043 0.134 RESID 38 (T): C 176.080 176.080 175.998 0.082 RESID 38 (T): CA 65.578 65.578 65.548 0.030 RESID 38 (T): CB 69.186 69.186 68.754 0.432 RESID 38 (T): H 7.831 7.831 7.910 -0.079 RESID 39 (K): N 116.737 116.737 119.122 -2.385 RESID 39 (K): HA 4.427 4.427 4.399 0.028 RESID 39 (K): C 179.005 179.005 178.839 0.166 RESID 39 (K): CA 57.525 57.525 57.979 -0.454 RESID 39 (K): CB 33.416 33.416 32.798 0.618 RESID 39 (K): H 8.061 8.061 7.865 0.196 RESID 40 (E): N 111.150 111.150 118.339 -7.189 RESID 40 (E): HA 5.037 5.037 4.440 0.597 RESID 40 (E): C 179.085 179.085 177.551 1.534 RESID 40 (E): CA 56.655 56.655 57.715 -1.060 RESID 40 (E): CB 30.830 30.830 31.107 -0.277 RESID 40 (E): H 8.423 8.423 8.444 -0.021 RESID 41 (L): N 118.592 118.592 119.830 -1.238 RESID 41 (L): HA 4.375 4.375 4.795 -0.420 RESID 41 (L): C 177.414 177.414 177.731 -0.317 RESID 41 (L): CA 53.872 53.872 53.392 0.480 RESID 41 (L): CB 42.637 42.637 41.778 0.859 RESID 41 (L): H 7.588 7.588 7.778 -0.190 RESID 42 (A): N 119.305 119.305 124.333 -5.028 RESID 42 (A): HA 4.038 4.038 3.996 0.042 RESID 42 (A): C 177.989 177.989 178.101 -0.112 RESID 42 (A): CA 55.064 55.064 54.964 0.100 RESID 42 (A): CB 19.532 19.532 18.934 0.598 RESID 42 (A): H 6.796 6.796 8.104 -1.308 RESID 43 (N): N 113.067 113.067 111.574 1.493 RESID 43 (N): HA 4.888 4.888 4.815 0.073 RESID 43 (N): C 175.178 175.178 176.344 -1.166 RESID 43 (N): CA 53.222 53.222 53.798 -0.576 RESID 43 (N): CB 39.279 39.279 39.035 0.244 RESID 43 (N): H 9.156 9.156 8.476 0.680 RESID 44 (T): N 115.195 115.195 117.700 -2.505 RESID 44 (T): HA 4.147 4.147 4.657 -0.510 RESID 44 (T): C 173.309 173.309 175.024 -1.715 RESID 44 (T): CA 65.449 65.449 65.465 -0.016 RESID 44 (T): CB 70.265 70.265 69.810 0.455 RESID 44 (T): H 7.744 7.744 7.696 0.048 RESID 45 (I): N 120.137 120.137 122.810 -2.673 RESID 45 (I): HA 4.218 4.218 3.984 0.234 RESID 45 (I): C 175.119 175.119 175.121 -0.002 RESID 45 (I): CA 59.388 59.388 61.584 -2.196 RESID 45 (I): CB 37.743 37.743 38.637 -0.894 RESID 45 (I): H 7.406 7.406 7.394 0.012 RESID 46 (K): N 125.269 125.269 127.848 -2.579 RESID 46 (K): HA 4.106 4.106 3.751 0.355 RESID 46 (K): C 176.721 176.721 175.916 0.805 RESID 46 (K): CA 57.389 57.389 57.406 -0.017 RESID 46 (K): CB 32.862 32.862 31.872 0.990 RESID 46 (K): H 8.269 8.269 8.287 -0.019 RESID 47 (N): N 114.847 114.847 117.030 -2.183 RESID 47 (N): HA 4.559 4.559 4.312 0.247 RESID 47 (N): C 175.329 175.329 175.794 -0.465 RESID 47 (N): CA 54.228 54.228 54.222 0.006 RESID 47 (N): CB 37.152 37.152 37.139 0.013 RESID 47 (N): H 8.657 8.657 8.737 -0.080 RESID 48 (I): N 112.663 112.663 117.457 -4.794 RESID 48 (I): HA 3.890 3.890 3.809 0.081 RESID 48 (I): C 174.089 174.089 175.894 -1.805 RESID 48 (I): CA 61.354 61.354 62.011 -0.657 RESID 48 (I): CB 38.299 38.299 37.922 0.377 RESID 48 (I): H 7.080 7.080 7.484 -0.404 RESID 49 (K): N 114.781 114.781 116.338 -1.557 RESID 49 (K): HA 4.176 4.176 4.272 -0.096 RESID 49 (K): C 176.784 176.784 175.922 0.862 RESID 49 (K): CA 56.874 56.874 55.873 1.001 RESID 49 (K): CB 32.225 32.225 31.774 0.451 RESID 49 (K): H 7.637 7.637 7.910 -0.273 RESID 50 (D): N 120.943 120.943 121.490 -0.547 RESID 50 (D): HA 4.587 4.587 4.706 -0.119 RESID 50 (D): C 176.654 176.654 176.323 0.331 RESID 50 (D): CA 54.057 54.057 53.751 0.306 RESID 50 (D): CB 41.804 41.804 43.109 -1.305 RESID 50 (D): H 7.822 7.822 8.031 -0.209 RESID 51 (K): N 125.872 125.872 126.494 -0.622 RESID 51 (K): HA 3.906 3.906 4.044 -0.138 RESID 51 (K): C 177.317 177.317 178.085 -0.768 RESID 51 (K): CA 59.535 59.535 58.538 0.997 RESID 51 (K): CB 32.695 32.695 32.224 0.471 RESID 51 (K): H 8.537 8.537 8.863 -0.326 RESID 52 (A): N 119.034 119.034 121.390 -2.356 RESID 52 (A): HA 4.217 4.217 4.136 0.081 RESID 52 (A): C 180.462 180.462 179.155 1.307 RESID 52 (A): CA 54.727 54.727 55.047 -0.320 RESID 52 (A): CB 18.621 18.621 18.459 0.162 RESID 52 (A): H 8.494 8.494 8.560 -0.066 RESID 53 (V): N 119.033 119.033 119.200 -0.167 RESID 53 (V): HA 3.765 3.765 3.655 0.110 RESID 53 (V): C 178.089 178.089 177.654 0.435 RESID 53 (V): CA 65.786 65.786 66.132 -0.346 RESID 53 (V): CB 31.838 31.838 32.208 -0.370 RESID 53 (V): H 7.426 7.426 7.386 0.040 RESID 54 (I): N 118.447 118.447 120.529 -2.082 RESID 54 (I): HA 3.560 3.560 3.582 -0.022 RESID 54 (I): C 177.675 177.675 177.551 0.124 RESID 54 (I): CA 64.200 64.200 65.656 -1.456 RESID 54 (I): CB 36.602 36.602 37.304 -0.702 RESID 54 (I): H 7.529 7.529 8.619 -1.090 RESID 55 (D): N 118.421 118.421 120.764 -2.343 RESID 55 (D): HA 4.319 4.319 4.279 0.040 RESID 55 (D): C 178.704 178.704 178.212 0.492 RESID 55 (D): CA 58.095 58.095 58.174 -0.079 RESID 55 (D): CB 40.211 40.211 40.884 -0.673 RESID 55 (D): H 8.117 8.117 8.424 -0.307 RESID 56 (E): N 119.992 119.992 119.468 0.524 RESID 56 (E): HA 4.079 4.079 4.007 0.072 RESID 56 (E): C 179.945 179.945 179.501 0.444 RESID 56 (E): CA 59.549 59.549 59.236 0.312 RESID 56 (E): CB 29.686 29.686 29.406 0.280 RESID 56 (E): H 7.818 7.818 7.845 -0.027 RESID 57 (I): N 120.599 120.599 120.163 0.436 RESID 57 (I): HA 3.754 3.754 3.782 -0.028 RESID 57 (I): C 178.258 178.258 177.944 0.314 RESID 57 (I): CA 65.137 65.137 64.256 0.881 RESID 57 (I): CB 37.785 37.785 37.865 -0.081 RESID 57 (I): H 8.473 8.473 8.230 0.243 RESID 58 (F): N 119.247 119.247 120.215 -0.968 RESID 58 (F): HA 3.672 3.672 4.020 -0.348 RESID 58 (F): C 176.228 176.228 177.619 -1.391 RESID 58 (F): CA 63.297 63.297 62.293 1.004 RESID 58 (F): CB 39.522 39.522 39.256 0.266 RESID 58 (F): H 8.743 8.743 8.635 0.108 RESID 59 (Q): N 114.777 114.777 116.435 -1.658 RESID 59 (Q): HA 3.978 3.978 4.181 -0.203 RESID 59 (Q): C 178.635 178.635 178.352 0.283 RESID 59 (Q): CA 58.663 58.663 58.253 0.410 RESID 59 (Q): CB 28.556 28.556 28.123 0.433 RESID 59 (Q): H 8.242 8.242 8.879 -0.637 RESID 60 (G): N 104.007 104.007 105.341 -1.334 RESID 60 (G): C 175.522 175.522 175.607 -0.085 RESID 60 (G): CA 46.312 46.312 46.063 0.249 RESID 60 (G): H 7.868 7.868 7.438 0.430 RESID 61 (L): N 117.402 117.402 119.625 -2.223 RESID 61 (L): HA 4.281 4.281 4.232 0.049 RESID 61 (L): C 179.073 179.073 177.191 1.882 RESID 61 (L): CA 55.473 55.473 55.950 -0.478 RESID 61 (L): CB 44.132 44.132 42.083 2.050 RESID 61 (L): H 7.740 7.740 7.304 0.436 RESID 62 (D): N 116.375 116.375 119.752 -3.377 RESID 62 (D): HA 4.548 4.548 4.414 0.134 RESID 62 (D): C 176.881 176.881 175.726 1.155 RESID 62 (D): CA 53.110 53.110 53.190 -0.080 RESID 62 (D): CB 38.335 38.335 39.925 -1.590 RESID 62 (D): H 7.547 7.547 8.266 -0.719 RESID 63 (A): N 129.968 129.968 127.372 2.596 RESID 63 (A): HA 4.136 4.136 4.100 0.036 RESID 63 (A): C 178.577 178.577 178.333 0.244 RESID 63 (A): CA 54.557 54.557 54.261 0.296 RESID 63 (A): CB 19.137 19.137 18.968 0.169 RESID 63 (A): H 8.109 8.109 8.112 -0.003 RESID 64 (N): N 111.009 111.009 116.838 -5.829 RESID 64 (N): HA 4.753 4.753 4.590 0.163 RESID 64 (N): C 174.635 174.635 175.066 -0.431 RESID 64 (N): CA 51.656 51.656 53.202 -1.546 RESID 64 (N): CB 36.949 36.949 38.647 -1.698 RESID 64 (N): H 7.812 7.812 8.211 -0.399 RESID 65 (Q): N 113.778 113.778 115.370 -1.592 RESID 65 (Q): HA 4.004 4.004 4.253 -0.249 RESID 65 (Q): C 175.030 175.030 174.888 0.142 RESID 65 (Q): CA 57.411 57.411 56.859 0.551 RESID 65 (Q): CB 26.515 26.515 25.861 0.654 RESID 65 (Q): H 7.713 7.713 7.860 -0.147 RESID 66 (D): N 117.958 117.958 119.119 -1.161 RESID 66 (D): HA 4.830 4.830 4.728 0.102 RESID 66 (D): C 177.234 177.234 175.838 1.396 RESID 66 (D): CA 52.870 52.870 54.095 -1.225 RESID 66 (D): CB 40.725 40.725 41.867 -1.142 RESID 66 (D): H 8.491 8.491 7.973 0.518 RESID 67 (E): N 115.206 115.206 117.612 -2.406 RESID 67 (E): HA 3.820 3.820 4.286 -0.466 RESID 67 (E): C 174.986 174.986 174.430 0.556 RESID 67 (E): CA 58.201 58.201 57.957 0.244 RESID 67 (E): CB 27.039 27.039 27.901 -0.862 RESID 67 (E): H 10.173 10.173 9.011 1.162 RESID 68 (Q): N 114.196 114.196 116.421 -2.225 RESID 68 (Q): HA 5.125 5.125 5.282 -0.157 RESID 68 (Q): C 174.434 174.434 174.646 -0.212 RESID 68 (Q): CA 53.899 53.899 54.275 -0.376 RESID 68 (Q): CB 32.178 32.178 32.151 0.027 RESID 68 (Q): H 7.995 7.995 8.087 -0.092 RESID 69 (V): N 125.989 125.989 125.045 0.944 RESID 69 (V): C 176.103 176.103 174.676 1.427 RESID 69 (V): CA 61.147 61.147 60.497 0.650 RESID 69 (V): CB 33.276 33.276 32.298 0.978 RESID 69 (V): H 10.127 10.127 8.192 1.935 RESID 70 (D): N 128.294 128.294 130.645 -2.351 RESID 70 (D): HA 4.892 4.892 4.601 0.291 RESID 70 (D): C 175.093 175.093 177.357 -2.264 RESID 70 (D): CA 52.619 52.619 54.528 -1.909 RESID 70 (D): CB 39.240 39.240 42.619 -3.379 RESID 70 (D): H 8.923 8.923 7.971 0.952 RESID 71 (F): N 117.642 117.642 119.378 -1.736 RESID 71 (F): HA 3.190 3.190 3.909 -0.719 RESID 71 (F): C 176.226 176.226 178.058 -1.832 RESID 71 (F): CA 63.056 63.056 62.964 0.092 RESID 71 (F): CB 38.714 38.714 38.779 -0.065 RESID 71 (F): H 9.164 9.164 8.786 0.378 RESID 72 (Q): N 114.740 114.740 119.404 -4.664 RESID 72 (Q): HA 3.699 3.699 4.095 -0.396 RESID 72 (Q): C 179.845 179.845 177.857 1.988 RESID 72 (Q): CA 59.465 59.465 59.439 0.026 RESID 72 (Q): CB 27.756 27.756 28.113 -0.357 RESID 72 (Q): H 7.792 7.792 8.468 -0.676 RESID 73 (E): N 120.553 120.553 120.037 0.516 RESID 73 (E): HA 4.045 4.045 4.021 0.024 RESID 73 (E): C 179.372 179.372 178.965 0.407 RESID 73 (E): CA 58.743 58.743 59.428 -0.685 RESID 73 (E): CB 29.922 29.922 28.778 1.144 RESID 73 (E): H 8.583 8.583 8.500 0.083 RESID 74 (F): N 120.120 120.120 120.665 -0.545 RESID 74 (F): HA 3.900 3.900 4.277 -0.377 RESID 74 (F): C 176.640 176.640 177.253 -0.613 RESID 74 (F): CA 60.448 60.448 60.979 -0.531 RESID 74 (F): CB 39.429 39.429 39.236 0.193 RESID 74 (F): H 8.711 8.711 8.688 0.023 RESID 75 (I): N 120.081 120.081 119.827 0.254 RESID 75 (I): HA 2.919 2.919 3.454 -0.535 RESID 75 (I): C 177.055 177.055 177.561 -0.506 RESID 75 (I): CA 65.937 65.937 65.206 0.731 RESID 75 (I): CB 36.768 36.768 37.643 -0.875 RESID 75 (I): H 7.569 7.569 7.965 -0.396 RESID 76 (S): N 112.918 112.918 115.602 -2.684 RESID 76 (S): HA 4.102 4.102 4.128 -0.026 RESID 76 (S): C 176.466 176.466 176.282 0.184 RESID 76 (S): CA 62.401 62.401 62.095 0.306 RESID 76 (S): CB 62.636 62.636 62.700 -0.064 RESID 76 (S): H 7.311 7.311 7.772 -0.461 RESID 77 (L): N 121.419 121.419 122.509 -1.090 RESID 77 (L): HA 4.062 4.062 4.015 0.047 RESID 77 (L): C 177.621 177.621 177.966 -0.345 RESID 77 (L): CA 56.628 56.628 58.091 -1.463 RESID 77 (L): CB 40.382 40.382 41.303 -0.921 RESID 77 (L): H 7.248 7.248 7.734 -0.486 RESID 78 (V): N 118.776 118.776 118.306 0.470 RESID 78 (V): HA 3.034 3.034 3.497 -0.463 RESID 78 (V): C 176.890 176.890 178.015 -1.125 RESID 78 (V): CA 67.097 67.097 65.980 1.117 RESID 78 (V): CB 30.270 30.270 30.088 0.182 RESID 78 (V): H 7.145 7.145 7.707 -0.562 RESID 79 (A): N 119.829 119.829 123.699 -3.870 RESID 79 (A): HA 3.863 3.863 3.976 -0.113 RESID 79 (A): C 179.511 179.511 179.765 -0.254 RESID 79 (A): CA 56.218 56.218 55.401 0.817 RESID 79 (A): CB 18.463 18.463 18.086 0.377 RESID 79 (A): H 8.040 8.040 7.534 0.506 RESID 80 (I): N 117.254 117.254 119.552 -2.298 RESID 80 (I): HA 3.635 3.635 3.685 -0.050 RESID 80 (I): C 178.887 178.887 178.077 0.810 RESID 80 (I): CA 65.287 65.287 64.084 1.203 RESID 80 (I): CB 38.870 38.870 37.406 1.464 RESID 80 (I): H 7.434 7.434 8.052 -0.618 RESID 81 (A): N 122.473 122.473 121.736 0.737 RESID 81 (A): HA 3.957 3.957 4.037 -0.080 RESID 81 (A): C 178.999 178.999 179.738 -0.739 RESID 81 (A): CA 54.892 54.892 54.876 0.016 RESID 81 (A): CB 19.157 19.157 18.451 0.706 RESID 81 (A): H 8.528 8.528 8.260 0.268 RESID 82 (L): N 118.533 118.533 119.386 -0.853 RESID 82 (L): HA 4.089 4.089 3.918 0.171 RESID 82 (L): C 178.607 178.607 179.097 -0.490 RESID 82 (L): CA 57.813 57.813 57.727 0.086 RESID 82 (L): CB 42.664 42.664 41.523 1.141 RESID 82 (L): H 8.959 8.959 8.421 0.538 RESID 83 (K): N 117.856 117.856 119.531 -1.675 RESID 83 (K): HA 4.062 4.062 4.102 -0.040 RESID 83 (K): C 178.808 178.808 179.182 -0.374 RESID 83 (K): CA 60.462 60.462 58.507 1.955 RESID 83 (K): CB 32.416 32.416 31.756 0.660 RESID 83 (K): H 7.848 7.848 7.912 -0.064 RESID 84 (A): N 120.485 120.485 119.608 0.877 RESID 84 (A): HA 4.266 4.266 4.157 0.109 RESID 84 (A): C 179.515 179.515 179.283 0.232 RESID 84 (A): CA 54.766 54.766 54.806 -0.040 RESID 84 (A): CB 18.367 18.367 18.200 0.167 RESID 84 (A): H 7.672 7.672 8.147 -0.475 RESID 85 (A): N 120.214 120.214 121.862 -1.648 RESID 85 (A): HA 4.145 4.145 4.224 -0.079 RESID 85 (A): C 179.546 179.546 179.400 0.146 RESID 85 (A): CA 54.454 54.454 54.519 -0.065 RESID 85 (A): CB 18.272 18.272 18.600 -0.328 RESID 85 (A): H 8.378 8.378 7.580 0.798 RESID 86 (H): N 116.570 116.570 118.384 -1.814 RESID 86 (H): HA 4.061 4.061 4.502 -0.441 RESID 86 (H): C 176.156 176.156 176.606 -0.450 RESID 86 (H): CA 58.740 58.740 57.925 0.815 RESID 86 (H): CB 30.666 30.666 30.766 -0.100 RESID 86 (H): H 8.076 8.076 7.926 0.150 RESID 87 (Y): N 118.553 118.553 120.157 -1.604 RESID 87 (Y): HA 4.260 4.260 4.460 -0.200 RESID 87 (Y): C 176.610 176.610 176.476 0.134 RESID 87 (Y): CA 59.697 59.697 57.328 2.369 RESID 87 (Y): CB 38.323 38.323 38.277 0.046 RESID 87 (Y): H 7.894 7.894 8.142 -0.248 RESID 88 (H): N 116.416 116.416 120.779 -4.363 RESID 88 (H): HA 4.557 4.557 4.561 -0.004 RESID 88 (H): C 175.523 175.523 175.308 0.215 RESID 88 (H): CA 56.819 56.819 57.915 -1.096 RESID 88 (H): CB 29.863 29.863 28.183 1.680 RESID 88 (H): H 7.939 7.939 8.038 -0.099 RESID 89 (T): N 111.235 111.235 112.445 -1.210 RESID 89 (T): HA 4.209 4.209 4.186 0.023 RESID 89 (T): C 174.416 174.416 173.738 0.678 RESID 89 (T): CA 62.637 62.637 61.416 1.221 RESID 89 (T): CB 69.854 69.854 68.841 1.013 RESID 89 (T): H 7.695 7.695 7.669 0.026 RESID 90 (H): N 120.273 120.273 117.400 2.873 RESID 90 (H): HA 4.583 4.583 4.296 0.287 RESID 90 (H): C 174.189 174.189 174.780 -0.591 RESID 90 (H): CA 56.108 56.108 55.797 0.311 RESID 90 (H): CB 29.837 29.837 28.845 0.992 RESID 90 (H): H 8.100 8.100 7.557 0.543 RESID 91 (K): N 122.167 122.167 122.616 -0.449 RESID 91 (K): HA 4.224 4.224 4.369 -0.145 RESID 91 (K): C 175.189 175.189 176.846 -1.657 RESID 91 (K): CA 56.221 56.221 58.223 -2.002 RESID 91 (K): CB 33.029 33.029 33.029 0.000 RESID 91 (K): H 8.024 8.024 8.549 -0.525 N HA C CA CB H RESID 3 (K): 1.127 ----- ----- 2.707 -1.560 1.221 RESID 6 (E): ----- 0.139 3.321 0.832 -0.118 ----- RESID 7 (H): 1.795 0.294 -0.497 0.738 0.071 -0.388 RESID 8 (L): -4.263 -0.047 -0.408 0.295 -1.319 0.437 RESID 9 (E): -1.245 -0.261 -0.730 0.392 -0.107 -0.096 RESID 10 (G): -2.567 ----- -0.470 -0.187 ----- 0.286 RESID 11 (I): -1.878 -0.293 -0.904 3.340 0.252 -0.008 RESID 12 (V): -1.078 -0.207 -0.322 -0.101 0.028 -0.667 RESID 13 (N): 0.508 -0.176 1.203 1.509 -0.502 0.624 RESID 14 (I): 0.676 ----- 0.118 2.145 0.480 0.329 RESID 15 (F): -1.561 ----- ----- 1.277 1.648 -0.211 RESID 16 (H): ----- -0.338 -0.729 -1.068 -0.952 ----- RESID 17 (Q): -0.108 ----- 0.169 0.101 0.078 0.537 RESID 18 (Y): -5.748 ----- ----- 0.632 ----- -0.153 RESID 29 (S): ----- -0.256 -0.917 0.693 0.763 ----- RESID 30 (K): -1.132 -0.029 -0.123 2.620 -2.470 0.725 RESID 31 (G): -1.559 ----- 1.143 -0.340 ----- -0.033 RESID 32 (E): 1.164 0.538 0.874 1.551 3.675 0.072 RESID 33 (L): -3.603 0.122 -0.209 -0.286 0.448 1.061 RESID 34 (K): -0.285 -0.005 0.311 0.778 -0.201 0.131 RESID 35 (Q): -0.828 0.201 -2.377 0.585 -0.652 0.176 RESID 36 (L): -0.547 -1.153 0.403 1.569 -0.206 -0.497 RESID 37 (L): 0.384 -0.304 -1.072 0.798 0.818 0.280 RESID 38 (T): -3.640 0.134 0.082 0.030 0.432 -0.079 RESID 39 (K): -2.385 0.028 0.166 -0.454 0.618 0.196 RESID 40 (E): -7.189 0.597 1.534 -1.060 -0.277 -0.021 RESID 41 (L): -1.238 -0.420 -0.317 0.480 0.859 -0.190 RESID 42 (A): -5.028 0.042 -0.112 0.100 0.598 -1.308 RESID 43 (N): 1.493 0.073 -1.166 -0.576 0.244 0.680 RESID 44 (T): -2.505 -0.510 -1.715 -0.016 0.455 0.048 RESID 45 (I): -2.673 0.234 -0.002 -2.196 -0.894 0.012 RESID 46 (K): -2.579 0.355 0.805 -0.017 0.990 -0.019 RESID 47 (N): -2.183 0.247 -0.465 0.006 0.013 -0.080 RESID 48 (I): -4.794 0.081 -1.805 -0.657 0.377 -0.404 RESID 49 (K): -1.557 -0.096 0.862 1.001 0.451 -0.273 RESID 50 (D): -0.547 -0.119 0.331 0.306 -1.305 -0.209 RESID 51 (K): -0.622 -0.138 -0.768 0.997 0.471 -0.326 RESID 52 (A): -2.356 0.081 1.307 -0.320 0.162 -0.066 RESID 53 (V): -0.167 0.110 0.435 -0.346 -0.370 0.040 RESID 54 (I): -2.082 -0.022 0.124 -1.456 -0.702 -1.090 RESID 55 (D): -2.343 0.040 0.492 -0.079 -0.673 -0.307 RESID 56 (E): 0.524 0.072 0.444 0.312 0.280 -0.027 RESID 57 (I): 0.436 -0.028 0.314 0.881 -0.081 0.243 RESID 58 (F): -0.968 -0.348 -1.391 1.004 0.266 0.108 RESID 59 (Q): -1.658 -0.203 0.283 0.410 0.433 -0.637 RESID 60 (G): -1.334 ----- -0.085 0.249 ----- 0.430 RESID 61 (L): -2.223 0.049 1.882 -0.478 2.050 0.436 RESID 62 (D): -3.377 0.134 1.155 -0.080 -1.590 -0.719 RESID 63 (A): 2.596 0.036 0.244 0.296 0.169 -0.003 RESID 64 (N): -5.829 0.163 -0.431 -1.546 -1.698 -0.399 RESID 65 (Q): -1.592 -0.249 0.142 0.551 0.654 -0.147 RESID 66 (D): -1.161 0.102 1.396 -1.225 -1.142 0.518 RESID 67 (E): -2.406 -0.466 0.556 0.244 -0.862 1.162 RESID 68 (Q): -2.225 -0.157 -0.212 -0.376 0.027 -0.092 RESID 69 (V): 0.944 ----- 1.427 0.650 0.978 1.935 RESID 70 (D): -2.351 0.291 -2.264 -1.909 -3.379 0.952 RESID 71 (F): -1.736 -0.719 -1.832 0.092 -0.065 0.378 RESID 72 (Q): -4.664 -0.396 1.988 0.026 -0.357 -0.676 RESID 73 (E): 0.516 0.024 0.407 -0.685 1.144 0.083 RESID 74 (F): -0.545 -0.377 -0.613 -0.531 0.193 0.023 RESID 75 (I): 0.254 -0.535 -0.506 0.731 -0.875 -0.396 RESID 76 (S): -2.684 -0.026 0.184 0.306 -0.064 -0.461 RESID 77 (L): -1.090 0.047 -0.345 -1.463 -0.921 -0.486 RESID 78 (V): 0.470 -0.463 -1.125 1.117 0.182 -0.562 RESID 79 (A): -3.870 -0.113 -0.254 0.817 0.377 0.506 RESID 80 (I): -2.298 -0.050 0.810 1.203 1.464 -0.618 RESID 81 (A): 0.737 -0.080 -0.739 0.016 0.706 0.268 RESID 82 (L): -0.853 0.171 -0.490 0.086 1.141 0.538 RESID 83 (K): -1.675 -0.040 -0.374 1.955 0.660 -0.064 RESID 84 (A): 0.877 0.109 0.232 -0.040 0.167 -0.475 RESID 85 (A): -1.648 -0.079 0.146 -0.065 -0.328 0.798 RESID 86 (H): -1.814 -0.441 -0.450 0.815 -0.100 0.150 RESID 87 (Y): -1.604 -0.200 0.134 2.369 0.046 -0.248 RESID 88 (H): -4.363 -0.004 0.215 -1.096 1.680 -0.099 RESID 89 (T): -1.210 0.023 0.678 1.221 1.013 0.026 RESID 90 (H): 2.873 0.287 -0.591 0.311 0.992 0.543 RESID 91 (K): -0.449 -0.145 -1.657 -2.002 0.000 -0.525 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 74 Average Difference: 1.467 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 75 Average Difference: 0.061 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 75 Average Difference: 0.013 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 78 Average Difference: -0.243 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 74 Average Difference: -0.037 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 74 Average Difference: -0.039 +/- 0.536 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.552 0.013 RESID 2 (T): C 174.673 174.673 175.205 -0.532 RESID 2 (T): CA 61.576 61.576 62.704 -1.128 RESID 2 (T): CB 66.138 66.138 70.071 -3.933 RESID 3 (K): N 120.222 120.222 121.177 -0.955 RESID 3 (K): CA 58.521 58.521 57.420 1.101 RESID 3 (K): CB 31.690 31.690 32.348 -0.658 RESID 3 (K): H 9.200 9.200 8.079 1.121 RESID 6 (E): HA 4.104 4.104 4.007 0.097 RESID 6 (E): C 180.470 180.470 177.636 2.834 RESID 6 (E): CA 59.835 59.835 58.461 1.374 RESID 6 (E): CB 29.651 29.651 29.208 0.443 RESID 7 (H): N 119.058 119.058 117.763 1.295 RESID 7 (H): HA 4.790 4.790 4.317 0.473 RESID 7 (H): C 177.658 177.658 178.041 -0.383 RESID 7 (H): CA 59.706 59.706 59.642 0.064 RESID 7 (H): CB 29.933 29.933 29.391 0.542 RESID 7 (H): H 7.849 7.849 7.504 0.345 RESID 8 (L): N 117.004 117.004 120.720 -3.716 RESID 8 (L): HA 4.082 4.082 4.140 -0.058 RESID 8 (L): C 178.343 178.343 179.160 -0.817 RESID 8 (L): CA 58.328 58.328 57.832 0.496 RESID 8 (L): CB 40.708 40.708 41.880 -1.172 RESID 8 (L): H 8.193 8.193 7.653 0.540 RESID 9 (E): N 117.814 117.814 118.277 -0.463 RESID 9 (E): HA 3.830 3.830 4.132 -0.302 RESID 9 (E): C 178.601 178.601 179.637 -1.036 RESID 9 (E): CA 59.424 59.424 59.320 0.104 RESID 9 (E): CB 29.311 29.311 29.212 0.100 RESID 9 (E): H 8.360 8.360 8.561 -0.201 RESID 10 (G): N 106.127 106.127 108.642 -2.515 RESID 10 (G): C 175.996 175.996 175.881 0.115 RESID 10 (G): CA 46.933 46.933 46.875 0.058 RESID 10 (G): H 7.946 7.946 7.636 0.310 RESID 11 (I): N 120.980 120.980 123.019 -2.039 RESID 11 (I): HA 3.649 3.649 3.865 -0.216 RESID 11 (I): C 177.411 177.411 177.935 -0.524 RESID 11 (I): CA 66.602 66.602 65.133 1.468 RESID 11 (I): CB 37.470 37.470 38.063 -0.593 RESID 11 (I): H 7.627 7.627 7.569 0.058 RESID 12 (V): N 119.322 119.322 119.906 -0.584 RESID 12 (V): HA 3.536 3.536 3.787 -0.251 RESID 12 (V): C 178.052 178.052 177.839 0.213 RESID 12 (V): CA 67.433 67.433 67.138 0.295 RESID 12 (V): CB 31.442 31.442 31.486 -0.044 RESID 12 (V): H 7.785 7.785 8.507 -0.722 RESID 13 (N): N 117.258 117.258 118.627 -1.369 RESID 13 (N): HA 4.636 4.636 4.910 -0.274 RESID 13 (N): C 178.709 178.709 177.926 0.783 RESID 13 (N): CA 56.426 56.426 55.691 0.735 RESID 13 (N): CB 38.158 38.158 38.848 -0.690 RESID 13 (N): H 8.801 8.801 7.998 0.803 RESID 14 (I): N 121.397 121.397 117.474 3.923 RESID 14 (I): C 177.379 177.379 177.501 -0.122 RESID 14 (I): CA 65.162 65.162 64.664 0.498 RESID 14 (I): CB 37.368 37.368 37.549 -0.181 RESID 14 (I): H 8.354 8.354 8.215 0.139 RESID 15 (F): N 119.519 119.519 122.262 -2.743 RESID 15 (F): CA 63.141 63.141 61.280 1.861 RESID 15 (F): CB 40.761 40.761 38.492 2.269 RESID 15 (F): H 8.217 8.217 7.829 0.388 RESID 16 (H): HA 4.381 4.381 4.202 0.179 RESID 16 (H): C 176.628 176.628 176.639 -0.011 RESID 16 (H): CA 57.904 57.904 58.762 -0.858 RESID 16 (H): CB 29.175 29.175 29.783 -0.608 RESID 17 (Q): N 118.990 118.990 118.642 0.348 RESID 17 (Q): C 177.654 177.654 177.408 0.246 RESID 17 (Q): CA 58.554 58.554 58.220 0.334 RESID 17 (Q): CB 28.563 28.563 28.805 -0.242 RESID 17 (Q): H 8.271 8.271 7.446 0.825 RESID 18 (Y): N 113.437 113.437 116.374 -2.937 RESID 18 (Y): CA 60.686 60.686 60.387 0.299 RESID 18 (Y): H 7.295 7.295 7.987 -0.692 RESID 29 (S): HA 4.784 4.784 4.958 -0.174 RESID 29 (S): C 174.623 174.623 175.934 -1.311 RESID 29 (S): CA 57.281 57.281 57.399 -0.118 RESID 29 (S): CB 65.512 65.512 64.410 1.102 RESID 30 (K): N 121.648 121.648 122.618 -0.970 RESID 30 (K): HA 3.474 3.474 3.647 -0.173 RESID 30 (K): C 178.587 178.587 178.581 0.006 RESID 30 (K): CA 61.548 61.548 59.366 2.182 RESID 30 (K): CB 29.092 29.092 31.883 -2.791 RESID 30 (K): H 9.160 9.160 7.916 1.244 RESID 31 (G): N 104.707 104.707 106.302 -1.595 RESID 31 (G): C 177.299 177.299 176.071 1.228 RESID 31 (G): CA 47.077 47.077 47.389 -0.312 RESID 31 (G): H 8.384 8.384 8.499 -0.116 RESID 32 (E): N 121.690 121.690 121.217 0.473 RESID 32 (E): HA 4.134 4.134 4.017 0.117 RESID 32 (E): C 178.989 178.989 178.857 0.132 RESID 32 (E): CA 59.293 59.293 58.697 0.596 RESID 32 (E): CB 31.281 31.281 28.962 2.319 RESID 32 (E): H 7.600 7.600 7.871 -0.271 RESID 33 (L): N 118.564 118.564 123.076 -4.512 RESID 33 (L): HA 4.100 4.100 4.193 -0.093 RESID 33 (L): C 178.219 178.219 178.537 -0.318 RESID 33 (L): CA 57.834 57.834 57.889 -0.055 RESID 33 (L): CB 42.489 42.489 41.843 0.646 RESID 33 (L): H 8.849 8.849 7.568 1.281 RESID 34 (K): N 118.827 118.827 120.006 -1.179 RESID 34 (K): HA 3.793 3.793 3.871 -0.078 RESID 34 (K): C 179.113 179.113 178.977 0.136 RESID 34 (K): CA 60.922 60.922 59.763 1.159 RESID 34 (K): CB 32.022 32.022 31.988 0.034 RESID 34 (K): H 8.692 8.692 8.616 0.076 RESID 35 (Q): N 118.707 118.707 120.104 -1.397 RESID 35 (Q): HA 4.222 4.222 3.984 0.238 RESID 35 (Q): C 176.213 176.213 178.249 -2.036 RESID 35 (Q): CA 59.489 59.489 59.040 0.449 RESID 35 (Q): CB 28.259 28.259 28.527 -0.268 RESID 35 (Q): H 7.641 7.641 8.182 -0.541 RESID 36 (L): N 120.554 120.554 120.654 -0.100 RESID 36 (L): HA 2.783 2.783 2.794 -0.011 RESID 36 (L): C 179.360 179.360 178.670 0.690 RESID 36 (L): CA 59.798 59.798 57.614 2.183 RESID 36 (L): CB 41.857 41.857 41.834 0.023 RESID 36 (L): H 7.820 7.820 7.905 -0.085 RESID 37 (L): N 117.542 117.542 117.295 0.247 RESID 37 (L): HA 3.689 3.689 3.830 -0.141 RESID 37 (L): C 178.394 178.394 179.558 -1.164 RESID 37 (L): CA 58.947 58.947 58.160 0.787 RESID 37 (L): CB 42.436 42.436 41.481 0.955 RESID 37 (L): H 9.069 9.069 8.767 0.302 RESID 38 (T): N 107.117 107.117 110.305 -3.188 RESID 38 (T): HA 4.177 4.177 4.062 0.115 RESID 38 (T): C 176.080 176.080 176.003 0.077 RESID 38 (T): CA 65.578 65.578 65.627 -0.049 RESID 38 (T): CB 69.186 69.186 68.793 0.393 RESID 38 (T): H 7.831 7.831 8.186 -0.355 RESID 39 (K): N 116.737 116.737 118.664 -1.927 RESID 39 (K): HA 4.427 4.427 4.431 -0.004 RESID 39 (K): C 179.005 179.005 178.034 0.971 RESID 39 (K): CA 57.525 57.525 57.477 0.048 RESID 39 (K): CB 33.416 33.416 33.228 0.188 RESID 39 (K): H 8.061 8.061 7.480 0.581 RESID 40 (E): N 111.150 111.150 119.821 -8.671 RESID 40 (E): HA 5.037 5.037 4.385 0.652 RESID 40 (E): C 179.085 179.085 176.720 2.365 RESID 40 (E): CA 56.655 56.655 57.234 -0.579 RESID 40 (E): CB 30.830 30.830 31.193 -0.363 RESID 40 (E): H 8.423 8.423 8.362 0.061 RESID 41 (L): N 118.592 118.592 120.743 -2.151 RESID 41 (L): HA 4.375 4.375 4.733 -0.358 RESID 41 (L): C 177.414 177.414 177.543 -0.129 RESID 41 (L): CA 53.872 53.872 53.713 0.159 RESID 41 (L): CB 42.637 42.637 41.951 0.686 RESID 41 (L): H 7.588 7.588 7.765 -0.177 RESID 42 (A): N 119.305 119.305 124.567 -5.262 RESID 42 (A): HA 4.038 4.038 3.956 0.082 RESID 42 (A): C 177.989 177.989 177.121 0.868 RESID 42 (A): CA 55.064 55.064 54.765 0.299 RESID 42 (A): CB 19.532 19.532 18.680 0.852 RESID 42 (A): H 6.796 6.796 8.235 -1.439 RESID 43 (N): N 113.067 113.067 112.578 0.489 RESID 43 (N): HA 4.888 4.888 4.864 0.024 RESID 43 (N): C 175.178 175.178 175.288 -0.110 RESID 43 (N): CA 53.222 53.222 52.296 0.926 RESID 43 (N): CB 39.279 39.279 38.503 0.776 RESID 43 (N): H 9.156 9.156 8.471 0.685 RESID 44 (T): N 115.195 115.195 114.018 1.177 RESID 44 (T): HA 4.147 4.147 4.689 -0.542 RESID 44 (T): C 173.309 173.309 174.232 -0.923 RESID 44 (T): CA 65.449 65.449 63.204 2.245 RESID 44 (T): CB 70.265 70.265 70.879 -0.614 RESID 44 (T): H 7.744 7.744 7.734 0.010 RESID 45 (I): N 120.137 120.137 122.812 -2.675 RESID 45 (I): HA 4.218 4.218 4.187 0.031 RESID 45 (I): C 175.119 175.119 175.088 0.031 RESID 45 (I): CA 59.388 59.388 61.096 -1.708 RESID 45 (I): CB 37.743 37.743 39.081 -1.338 RESID 45 (I): H 7.406 7.406 7.379 0.027 RESID 46 (K): N 125.269 125.269 127.577 -2.308 RESID 46 (K): HA 4.106 4.106 3.941 0.165 RESID 46 (K): C 176.721 176.721 175.925 0.796 RESID 46 (K): CA 57.389 57.389 57.364 0.025 RESID 46 (K): CB 32.862 32.862 32.057 0.805 RESID 46 (K): H 8.269 8.269 8.378 -0.109 RESID 47 (N): N 114.847 114.847 117.429 -2.582 RESID 47 (N): HA 4.559 4.559 4.382 0.177 RESID 47 (N): C 175.329 175.329 175.651 -0.322 RESID 47 (N): CA 54.228 54.228 53.972 0.256 RESID 47 (N): CB 37.152 37.152 36.581 0.570 RESID 47 (N): H 8.657 8.657 8.879 -0.222 RESID 48 (I): N 112.663 112.663 117.364 -4.701 RESID 48 (I): HA 3.890 3.890 3.807 0.083 RESID 48 (I): C 174.089 174.089 175.640 -1.551 RESID 48 (I): CA 61.354 61.354 61.787 -0.433 RESID 48 (I): CB 38.299 38.299 37.910 0.389 RESID 48 (I): H 7.080 7.080 7.462 -0.382 RESID 49 (K): N 114.781 114.781 116.125 -1.344 RESID 49 (K): HA 4.176 4.176 4.281 -0.105 RESID 49 (K): C 176.784 176.784 175.762 1.022 RESID 49 (K): CA 56.874 56.874 55.593 1.281 RESID 49 (K): CB 32.225 32.225 32.129 0.096 RESID 49 (K): H 7.637 7.637 8.094 -0.457 RESID 50 (D): N 120.943 120.943 122.445 -1.502 RESID 50 (D): HA 4.587 4.587 4.733 -0.146 RESID 50 (D): C 176.654 176.654 175.958 0.696 RESID 50 (D): CA 54.057 54.057 54.774 -0.717 RESID 50 (D): CB 41.804 41.804 42.257 -0.453 RESID 50 (D): H 7.822 7.822 8.184 -0.362 RESID 51 (K): N 125.872 125.872 128.083 -2.211 RESID 51 (K): HA 3.906 3.906 3.930 -0.024 RESID 51 (K): C 177.317 177.317 177.701 -0.384 RESID 51 (K): CA 59.535 59.535 59.282 0.253 RESID 51 (K): CB 32.695 32.695 32.175 0.520 RESID 51 (K): H 8.537 8.537 8.958 -0.421 RESID 52 (A): N 119.034 119.034 120.223 -1.189 RESID 52 (A): HA 4.217 4.217 4.113 0.104 RESID 52 (A): C 180.462 180.462 179.081 1.381 RESID 52 (A): CA 54.727 54.727 54.918 -0.191 RESID 52 (A): CB 18.621 18.621 17.936 0.685 RESID 52 (A): H 8.494 8.494 8.350 0.144 RESID 53 (V): N 119.033 119.033 119.635 -0.602 RESID 53 (V): HA 3.765 3.765 3.797 -0.032 RESID 53 (V): C 178.089 178.089 178.174 -0.085 RESID 53 (V): CA 65.786 65.786 65.735 0.051 RESID 53 (V): CB 31.838 31.838 31.475 0.363 RESID 53 (V): H 7.426 7.426 7.182 0.244 RESID 54 (I): N 118.447 118.447 120.797 -2.350 RESID 54 (I): HA 3.560 3.560 3.644 -0.084 RESID 54 (I): C 177.675 177.675 177.621 0.054 RESID 54 (I): CA 64.200 64.200 65.842 -1.642 RESID 54 (I): CB 36.602 36.602 37.324 -0.722 RESID 54 (I): H 7.529 7.529 8.501 -0.972 RESID 55 (D): N 118.421 118.421 120.844 -2.423 RESID 55 (D): HA 4.319 4.319 4.331 -0.012 RESID 55 (D): C 178.704 178.704 178.218 0.486 RESID 55 (D): CA 58.095 58.095 58.003 0.092 RESID 55 (D): CB 40.211 40.211 40.661 -0.450 RESID 55 (D): H 8.117 8.117 8.405 -0.288 RESID 56 (E): N 119.992 119.992 119.368 0.624 RESID 56 (E): HA 4.079 4.079 4.019 0.060 RESID 56 (E): C 179.945 179.945 179.563 0.382 RESID 56 (E): CA 59.549 59.549 59.346 0.203 RESID 56 (E): CB 29.686 29.686 29.441 0.245 RESID 56 (E): H 7.818 7.818 7.870 -0.052 RESID 57 (I): N 120.599 120.599 119.783 0.816 RESID 57 (I): HA 3.754 3.754 3.699 0.055 RESID 57 (I): C 178.258 178.258 178.177 0.081 RESID 57 (I): CA 65.137 65.137 65.145 -0.008 RESID 57 (I): CB 37.785 37.785 38.198 -0.413 RESID 57 (I): H 8.473 8.473 7.849 0.624 RESID 58 (F): N 119.247 119.247 120.876 -1.629 RESID 58 (F): HA 3.672 3.672 4.029 -0.357 RESID 58 (F): C 176.228 176.228 177.417 -1.189 RESID 58 (F): CA 63.297 63.297 62.041 1.256 RESID 58 (F): CB 39.522 39.522 39.083 0.439 RESID 58 (F): H 8.743 8.743 8.724 0.019 RESID 59 (Q): N 114.777 114.777 117.679 -2.902 RESID 59 (Q): HA 3.978 3.978 4.178 -0.200 RESID 59 (Q): C 178.635 178.635 178.365 0.270 RESID 59 (Q): CA 58.663 58.663 58.201 0.462 RESID 59 (Q): CB 28.556 28.556 28.001 0.555 RESID 59 (Q): H 8.242 8.242 8.798 -0.556 RESID 60 (G): N 104.007 104.007 104.035 -0.028 RESID 60 (G): C 175.522 175.522 175.222 0.300 RESID 60 (G): CA 46.312 46.312 45.916 0.396 RESID 60 (G): H 7.868 7.868 7.492 0.376 RESID 61 (L): N 117.402 117.402 118.951 -1.549 RESID 61 (L): HA 4.281 4.281 4.239 0.042 RESID 61 (L): C 179.073 179.073 177.780 1.293 RESID 61 (L): CA 55.473 55.473 55.701 -0.228 RESID 61 (L): CB 44.132 44.132 42.324 1.808 RESID 61 (L): H 7.740 7.740 7.275 0.465 RESID 62 (D): N 116.375 116.375 120.110 -3.735 RESID 62 (D): HA 4.548 4.548 4.700 -0.152 RESID 62 (D): C 176.881 176.881 176.150 0.731 RESID 62 (D): CA 53.110 53.110 53.097 0.013 RESID 62 (D): CB 38.335 38.335 40.103 -1.768 RESID 62 (D): H 7.547 7.547 8.342 -0.795 RESID 63 (A): N 129.968 129.968 127.325 2.643 RESID 63 (A): HA 4.136 4.136 4.142 -0.006 RESID 63 (A): C 178.577 178.577 178.451 0.126 RESID 63 (A): CA 54.557 54.557 53.818 0.739 RESID 63 (A): CB 19.137 19.137 19.047 0.090 RESID 63 (A): H 8.109 8.109 8.437 -0.328 RESID 64 (N): N 111.009 111.009 117.162 -6.153 RESID 64 (N): HA 4.753 4.753 4.614 0.139 RESID 64 (N): C 174.635 174.635 175.115 -0.480 RESID 64 (N): CA 51.656 51.656 53.091 -1.435 RESID 64 (N): CB 36.949 36.949 38.918 -1.969 RESID 64 (N): H 7.812 7.812 8.112 -0.300 RESID 65 (Q): N 113.778 113.778 114.491 -0.713 RESID 65 (Q): HA 4.004 4.004 4.174 -0.170 RESID 65 (Q): C 175.030 175.030 174.812 0.218 RESID 65 (Q): CA 57.411 57.411 56.745 0.666 RESID 65 (Q): CB 26.515 26.515 26.317 0.198 RESID 65 (Q): H 7.713 7.713 7.900 -0.187 RESID 66 (D): N 117.958 117.958 119.567 -1.609 RESID 66 (D): HA 4.830 4.830 4.751 0.079 RESID 66 (D): C 177.234 177.234 175.437 1.797 RESID 66 (D): CA 52.870 52.870 53.480 -0.610 RESID 66 (D): CB 40.725 40.725 41.610 -0.885 RESID 66 (D): H 8.491 8.491 8.232 0.259 RESID 67 (E): N 115.206 115.206 118.181 -2.975 RESID 67 (E): HA 3.820 3.820 4.303 -0.483 RESID 67 (E): C 174.986 174.986 174.027 0.959 RESID 67 (E): CA 58.201 58.201 57.740 0.461 RESID 67 (E): CB 27.039 27.039 27.742 -0.704 RESID 67 (E): H 10.173 10.173 9.011 1.162 RESID 68 (Q): N 114.196 114.196 114.555 -0.359 RESID 68 (Q): HA 5.125 5.125 5.167 -0.042 RESID 68 (Q): C 174.434 174.434 174.646 -0.212 RESID 68 (Q): CA 53.899 53.899 53.987 -0.089 RESID 68 (Q): CB 32.178 32.178 31.901 0.278 RESID 68 (Q): H 7.995 7.995 7.909 0.086 RESID 69 (V): N 125.989 125.989 125.718 0.271 RESID 69 (V): C 176.103 176.103 174.261 1.842 RESID 69 (V): CA 61.147 61.147 61.516 -0.369 RESID 69 (V): CB 33.276 33.276 32.972 0.304 RESID 69 (V): H 10.127 10.127 8.541 1.586 RESID 70 (D): N 128.294 128.294 130.709 -2.415 RESID 70 (D): HA 4.892 4.892 4.718 0.174 RESID 70 (D): C 175.093 175.093 177.613 -2.520 RESID 70 (D): CA 52.619 52.619 54.789 -2.170 RESID 70 (D): CB 39.240 39.240 43.209 -3.969 RESID 70 (D): H 8.923 8.923 8.134 0.789 RESID 71 (F): N 117.642 117.642 120.277 -2.635 RESID 71 (F): HA 3.190 3.190 4.059 -0.869 RESID 71 (F): C 176.226 176.226 177.763 -1.537 RESID 71 (F): CA 63.056 63.056 62.372 0.684 RESID 71 (F): CB 38.714 38.714 39.004 -0.290 RESID 71 (F): H 9.164 9.164 8.830 0.334 RESID 72 (Q): N 114.740 114.740 119.552 -4.812 RESID 72 (Q): HA 3.699 3.699 4.165 -0.466 RESID 72 (Q): C 179.845 179.845 177.801 2.044 RESID 72 (Q): CA 59.465 59.465 59.297 0.168 RESID 72 (Q): CB 27.756 27.756 28.064 -0.308 RESID 72 (Q): H 7.792 7.792 8.634 -0.842 RESID 73 (E): N 120.553 120.553 119.678 0.875 RESID 73 (E): HA 4.045 4.045 4.062 -0.017 RESID 73 (E): C 179.372 179.372 178.987 0.385 RESID 73 (E): CA 58.743 58.743 58.756 -0.013 RESID 73 (E): CB 29.922 29.922 28.850 1.072 RESID 73 (E): H 8.583 8.583 8.576 0.007 RESID 74 (F): N 120.120 120.120 121.392 -1.272 RESID 74 (F): HA 3.900 3.900 4.065 -0.165 RESID 74 (F): C 176.640 176.640 176.859 -0.219 RESID 74 (F): CA 60.448 60.448 60.475 -0.027 RESID 74 (F): CB 39.429 39.429 38.445 0.984 RESID 74 (F): H 8.711 8.711 8.588 0.123 RESID 75 (I): N 120.081 120.081 119.898 0.183 RESID 75 (I): HA 2.919 2.919 3.359 -0.440 RESID 75 (I): C 177.055 177.055 177.216 -0.161 RESID 75 (I): CA 65.937 65.937 65.093 0.844 RESID 75 (I): CB 36.768 36.768 37.716 -0.948 RESID 75 (I): H 7.569 7.569 7.587 -0.018 RESID 76 (S): N 112.918 112.918 115.480 -2.562 RESID 76 (S): HA 4.102 4.102 4.106 -0.004 RESID 76 (S): C 176.466 176.466 176.335 0.131 RESID 76 (S): CA 62.401 62.401 61.378 1.023 RESID 76 (S): CB 62.636 62.636 62.520 0.116 RESID 76 (S): H 7.311 7.311 7.714 -0.403 RESID 77 (L): N 121.419 121.419 123.871 -2.452 RESID 77 (L): HA 4.062 4.062 4.004 0.058 RESID 77 (L): C 177.621 177.621 177.913 -0.292 RESID 77 (L): CA 56.628 56.628 57.804 -1.176 RESID 77 (L): CB 40.382 40.382 41.167 -0.785 RESID 77 (L): H 7.248 7.248 7.472 -0.224 RESID 78 (V): N 118.776 118.776 118.615 0.161 RESID 78 (V): HA 3.034 3.034 3.452 -0.418 RESID 78 (V): C 176.890 176.890 177.647 -0.757 RESID 78 (V): CA 67.097 67.097 66.385 0.712 RESID 78 (V): CB 30.270 30.270 30.488 -0.218 RESID 78 (V): H 7.145 7.145 7.570 -0.425 RESID 79 (A): N 119.829 119.829 123.206 -3.377 RESID 79 (A): HA 3.863 3.863 3.959 -0.096 RESID 79 (A): C 179.511 179.511 179.716 -0.205 RESID 79 (A): CA 56.218 56.218 55.254 0.964 RESID 79 (A): CB 18.463 18.463 17.964 0.499 RESID 79 (A): H 8.040 8.040 7.389 0.651 RESID 80 (I): N 117.254 117.254 119.381 -2.127 RESID 80 (I): HA 3.635 3.635 3.679 -0.044 RESID 80 (I): C 178.887 178.887 178.095 0.792 RESID 80 (I): CA 65.287 65.287 63.787 1.500 RESID 80 (I): CB 38.870 38.870 37.465 1.405 RESID 80 (I): H 7.434 7.434 8.057 -0.623 RESID 81 (A): N 122.473 122.473 121.151 1.322 RESID 81 (A): HA 3.957 3.957 4.053 -0.096 RESID 81 (A): C 178.999 178.999 179.690 -0.691 RESID 81 (A): CA 54.892 54.892 54.518 0.374 RESID 81 (A): CB 19.157 19.157 18.434 0.723 RESID 81 (A): H 8.528 8.528 8.081 0.447 RESID 82 (L): N 118.533 118.533 119.597 -1.064 RESID 82 (L): HA 4.089 4.089 3.927 0.162 RESID 82 (L): C 178.607 178.607 178.858 -0.251 RESID 82 (L): CA 57.813 57.813 57.892 -0.080 RESID 82 (L): CB 42.664 42.664 41.733 0.930 RESID 82 (L): H 8.959 8.959 8.482 0.477 RESID 83 (K): N 117.856 117.856 118.707 -0.851 RESID 83 (K): HA 4.062 4.062 4.255 -0.193 RESID 83 (K): C 178.808 178.808 179.133 -0.325 RESID 83 (K): CA 60.462 60.462 58.938 1.524 RESID 83 (K): CB 32.416 32.416 32.405 0.011 RESID 83 (K): H 7.848 7.848 7.770 0.078 RESID 84 (A): N 120.485 120.485 121.355 -0.870 RESID 84 (A): HA 4.266 4.266 4.198 0.068 RESID 84 (A): C 179.515 179.515 178.518 0.997 RESID 84 (A): CA 54.766 54.766 54.741 0.025 RESID 84 (A): CB 18.367 18.367 18.443 -0.076 RESID 84 (A): H 7.672 7.672 7.832 -0.160 RESID 85 (A): N 120.214 120.214 121.354 -1.140 RESID 85 (A): HA 4.145 4.145 4.114 0.031 RESID 85 (A): C 179.546 179.546 179.506 0.040 RESID 85 (A): CA 54.454 54.454 54.297 0.157 RESID 85 (A): CB 18.272 18.272 18.564 -0.292 RESID 85 (A): H 8.378 8.378 7.561 0.817 RESID 86 (H): N 116.570 116.570 118.798 -2.228 RESID 86 (H): HA 4.061 4.061 4.434 -0.373 RESID 86 (H): C 176.156 176.156 176.648 -0.492 RESID 86 (H): CA 58.740 58.740 58.792 -0.052 RESID 86 (H): CB 30.666 30.666 30.821 -0.155 RESID 86 (H): H 8.076 8.076 8.395 -0.319 RESID 87 (Y): N 118.553 118.553 118.903 -0.350 RESID 87 (Y): HA 4.260 4.260 4.452 -0.192 RESID 87 (Y): C 176.610 176.610 175.805 0.805 RESID 87 (Y): CA 59.697 59.697 57.096 2.601 RESID 87 (Y): CB 38.323 38.323 38.120 0.203 RESID 87 (Y): H 7.894 7.894 7.901 -0.007 RESID 88 (H): N 116.416 116.416 119.582 -3.166 RESID 88 (H): HA 4.557 4.557 4.397 0.160 RESID 88 (H): C 175.523 175.523 176.111 -0.588 RESID 88 (H): CA 56.819 56.819 58.334 -1.515 RESID 88 (H): CB 29.863 29.863 29.299 0.564 RESID 88 (H): H 7.939 7.939 7.849 0.090 RESID 89 (T): N 111.235 111.235 112.571 -1.336 RESID 89 (T): HA 4.209 4.209 4.072 0.137 RESID 89 (T): C 174.416 174.416 174.770 -0.354 RESID 89 (T): CA 62.637 62.637 63.493 -0.856 RESID 89 (T): CB 69.854 69.854 69.655 0.199 RESID 89 (T): H 7.695 7.695 7.861 -0.166 RESID 90 (H): N 120.273 120.273 117.536 2.737 RESID 90 (H): HA 4.583 4.583 4.550 0.033 RESID 90 (H): C 174.189 174.189 173.790 0.399 RESID 90 (H): CA 56.108 56.108 56.519 -0.411 RESID 90 (H): CB 29.837 29.837 30.494 -0.657 RESID 90 (H): H 8.100 8.100 8.204 -0.104 RESID 91 (K): N 122.167 122.167 122.111 0.056 RESID 91 (K): HA 4.224 4.224 4.243 -0.019 RESID 91 (K): C 175.189 175.189 175.984 -0.795 RESID 91 (K): CA 56.221 56.221 58.265 -2.044 RESID 91 (K): CB 33.029 33.029 32.769 0.260 RESID 91 (K): H 8.024 8.024 8.445 -0.421 N HA C CA CB H RESID 3 (K): -0.955 ----- ----- 1.101 -0.658 1.121 RESID 6 (E): ----- 0.097 2.834 1.374 0.443 ----- RESID 7 (H): 1.295 0.473 -0.383 0.064 0.542 0.345 RESID 8 (L): -3.716 -0.058 -0.817 0.496 -1.172 0.540 RESID 9 (E): -0.463 -0.302 -1.036 0.104 0.100 -0.201 RESID 10 (G): -2.515 ----- 0.115 0.058 ----- 0.310 RESID 11 (I): -2.039 -0.216 -0.524 1.468 -0.593 0.058 RESID 12 (V): -0.584 -0.251 0.213 0.295 -0.044 -0.722 RESID 13 (N): -1.369 -0.274 0.783 0.735 -0.690 0.803 RESID 14 (I): 3.923 ----- -0.122 0.498 -0.181 0.139 RESID 15 (F): -2.743 ----- ----- 1.861 2.269 0.388 RESID 16 (H): ----- 0.179 -0.011 -0.858 -0.608 ----- RESID 17 (Q): 0.348 ----- 0.246 0.334 -0.242 0.825 RESID 18 (Y): -2.937 ----- ----- 0.299 ----- -0.692 RESID 29 (S): ----- -0.174 -1.311 -0.118 1.102 ----- RESID 30 (K): -0.970 -0.173 0.006 2.182 -2.791 1.244 RESID 31 (G): -1.595 ----- 1.228 -0.312 ----- -0.116 RESID 32 (E): 0.473 0.117 0.132 0.596 2.319 -0.271 RESID 33 (L): -4.512 -0.093 -0.318 -0.055 0.646 1.281 RESID 34 (K): -1.179 -0.078 0.136 1.159 0.034 0.076 RESID 35 (Q): -1.397 0.238 -2.036 0.449 -0.268 -0.541 RESID 36 (L): -0.100 -0.011 0.690 2.183 0.023 -0.085 RESID 37 (L): 0.247 -0.141 -1.164 0.787 0.955 0.302 RESID 38 (T): -3.188 0.115 0.077 -0.049 0.393 -0.355 RESID 39 (K): -1.927 -0.004 0.971 0.048 0.188 0.581 RESID 40 (E): -8.671 0.652 2.365 -0.579 -0.363 0.061 RESID 41 (L): -2.151 -0.358 -0.129 0.159 0.686 -0.177 RESID 42 (A): -5.262 0.082 0.868 0.299 0.852 -1.439 RESID 43 (N): 0.489 0.024 -0.110 0.926 0.776 0.685 RESID 44 (T): 1.177 -0.542 -0.923 2.245 -0.614 0.010 RESID 45 (I): -2.675 0.031 0.031 -1.708 -1.338 0.027 RESID 46 (K): -2.308 0.165 0.796 0.025 0.805 -0.109 RESID 47 (N): -2.582 0.177 -0.322 0.256 0.570 -0.222 RESID 48 (I): -4.701 0.083 -1.551 -0.433 0.389 -0.382 RESID 49 (K): -1.344 -0.105 1.022 1.281 0.096 -0.457 RESID 50 (D): -1.502 -0.146 0.696 -0.717 -0.453 -0.362 RESID 51 (K): -2.211 -0.024 -0.384 0.253 0.520 -0.421 RESID 52 (A): -1.189 0.104 1.381 -0.191 0.685 0.144 RESID 53 (V): -0.602 -0.032 -0.085 0.051 0.363 0.244 RESID 54 (I): -2.350 -0.084 0.054 -1.642 -0.722 -0.972 RESID 55 (D): -2.423 -0.012 0.486 0.092 -0.450 -0.288 RESID 56 (E): 0.624 0.060 0.382 0.203 0.245 -0.052 RESID 57 (I): 0.816 0.055 0.081 -0.008 -0.413 0.624 RESID 58 (F): -1.629 -0.357 -1.189 1.256 0.439 0.019 RESID 59 (Q): -2.902 -0.200 0.270 0.462 0.555 -0.556 RESID 60 (G): -0.028 ----- 0.300 0.396 ----- 0.376 RESID 61 (L): -1.549 0.042 1.293 -0.228 1.808 0.465 RESID 62 (D): -3.735 -0.152 0.731 0.013 -1.768 -0.795 RESID 63 (A): 2.643 -0.006 0.126 0.739 0.090 -0.328 RESID 64 (N): -6.153 0.139 -0.480 -1.435 -1.969 -0.300 RESID 65 (Q): -0.713 -0.170 0.218 0.666 0.198 -0.187 RESID 66 (D): -1.609 0.079 1.797 -0.610 -0.885 0.259 RESID 67 (E): -2.975 -0.483 0.959 0.461 -0.704 1.162 RESID 68 (Q): -0.359 -0.042 -0.212 -0.089 0.278 0.086 RESID 69 (V): 0.271 ----- 1.842 -0.369 0.304 1.586 RESID 70 (D): -2.415 0.174 -2.520 -2.170 -3.969 0.789 RESID 71 (F): -2.635 -0.869 -1.537 0.684 -0.290 0.334 RESID 72 (Q): -4.812 -0.466 2.044 0.168 -0.308 -0.842 RESID 73 (E): 0.875 -0.017 0.385 -0.013 1.072 0.007 RESID 74 (F): -1.272 -0.165 -0.219 -0.027 0.984 0.123 RESID 75 (I): 0.183 -0.440 -0.161 0.844 -0.948 -0.018 RESID 76 (S): -2.562 -0.004 0.131 1.023 0.116 -0.403 RESID 77 (L): -2.452 0.058 -0.292 -1.176 -0.785 -0.224 RESID 78 (V): 0.161 -0.418 -0.757 0.712 -0.218 -0.425 RESID 79 (A): -3.377 -0.096 -0.205 0.964 0.499 0.651 RESID 80 (I): -2.127 -0.044 0.792 1.500 1.405 -0.623 RESID 81 (A): 1.322 -0.096 -0.691 0.374 0.723 0.447 RESID 82 (L): -1.064 0.162 -0.251 -0.080 0.930 0.477 RESID 83 (K): -0.851 -0.193 -0.325 1.524 0.011 0.078 RESID 84 (A): -0.870 0.068 0.997 0.025 -0.076 -0.160 RESID 85 (A): -1.140 0.031 0.040 0.157 -0.292 0.817 RESID 86 (H): -2.228 -0.373 -0.492 -0.052 -0.155 -0.319 RESID 87 (Y): -0.350 -0.192 0.805 2.601 0.203 -0.007 RESID 88 (H): -3.166 0.160 -0.588 -1.515 0.564 0.090 RESID 89 (T): -1.336 0.137 -0.354 -0.856 0.199 -0.166 RESID 90 (H): 2.737 0.033 0.399 -0.411 -0.657 -0.104 RESID 91 (K): 0.056 -0.019 -0.795 -2.044 0.260 -0.421 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 74 Average Difference: 1.471 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 75 Average Difference: 0.062 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 75 Average Difference: -0.079 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 78 Average Difference: -0.225 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 74 Average Difference: 0.039 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 74 Average Difference: -0.052 +/- 0.557 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.411 0.154 RESID 2 (T): C 174.673 174.673 174.938 -0.265 RESID 2 (T): CA 61.576 61.576 62.410 -0.834 RESID 2 (T): CB 66.138 66.138 69.332 -3.194 RESID 3 (K): N 120.222 120.222 126.735 -6.513 RESID 3 (K): CA 58.521 58.521 56.605 1.916 RESID 3 (K): CB 31.690 31.690 32.834 -1.144 RESID 3 (K): H 9.200 9.200 8.724 0.476 RESID 6 (E): HA 4.104 4.104 3.981 0.123 RESID 6 (E): C 180.470 180.470 177.337 3.133 RESID 6 (E): CA 59.835 59.835 58.769 1.066 RESID 6 (E): CB 29.651 29.651 28.822 0.829 RESID 7 (H): N 119.058 119.058 117.326 1.732 RESID 7 (H): HA 4.790 4.790 4.386 0.404 RESID 7 (H): C 177.658 177.658 178.100 -0.442 RESID 7 (H): CA 59.706 59.706 59.824 -0.118 RESID 7 (H): CB 29.933 29.933 29.905 0.028 RESID 7 (H): H 7.849 7.849 7.957 -0.108 RESID 8 (L): N 117.004 117.004 120.961 -3.957 RESID 8 (L): HA 4.082 4.082 4.065 0.017 RESID 8 (L): C 178.343 178.343 178.993 -0.650 RESID 8 (L): CA 58.328 58.328 58.087 0.241 RESID 8 (L): CB 40.708 40.708 41.846 -1.138 RESID 8 (L): H 8.193 8.193 7.436 0.757 RESID 9 (E): N 117.814 117.814 117.775 0.039 RESID 9 (E): HA 3.830 3.830 4.058 -0.228 RESID 9 (E): C 178.601 178.601 179.636 -1.035 RESID 9 (E): CA 59.424 59.424 58.995 0.429 RESID 9 (E): CB 29.311 29.311 29.142 0.169 RESID 9 (E): H 8.360 8.360 8.502 -0.142 RESID 10 (G): N 106.127 106.127 108.439 -2.312 RESID 10 (G): C 175.996 175.996 175.810 0.186 RESID 10 (G): CA 46.933 46.933 46.821 0.112 RESID 10 (G): H 7.946 7.946 7.914 0.032 RESID 11 (I): N 120.980 120.980 122.949 -1.969 RESID 11 (I): HA 3.649 3.649 3.863 -0.214 RESID 11 (I): C 177.411 177.411 177.622 -0.211 RESID 11 (I): CA 66.602 66.602 64.975 1.627 RESID 11 (I): CB 37.470 37.470 38.019 -0.549 RESID 11 (I): H 7.627 7.627 7.647 -0.020 RESID 12 (V): N 119.322 119.322 119.891 -0.569 RESID 12 (V): HA 3.536 3.536 3.745 -0.209 RESID 12 (V): C 178.052 178.052 178.046 0.006 RESID 12 (V): CA 67.433 67.433 66.836 0.597 RESID 12 (V): CB 31.442 31.442 30.662 0.780 RESID 12 (V): H 7.785 7.785 8.356 -0.571 RESID 13 (N): N 117.258 117.258 118.619 -1.361 RESID 13 (N): HA 4.636 4.636 4.598 0.038 RESID 13 (N): C 178.709 178.709 177.938 0.771 RESID 13 (N): CA 56.426 56.426 56.495 -0.069 RESID 13 (N): CB 38.158 38.158 38.731 -0.573 RESID 13 (N): H 8.801 8.801 7.950 0.851 RESID 14 (I): N 121.397 121.397 120.234 1.163 RESID 14 (I): C 177.379 177.379 177.567 -0.188 RESID 14 (I): CA 65.162 65.162 65.125 0.037 RESID 14 (I): CB 37.368 37.368 37.772 -0.404 RESID 14 (I): H 8.354 8.354 7.955 0.399 RESID 15 (F): N 119.519 119.519 121.329 -1.810 RESID 15 (F): CA 63.141 63.141 61.200 1.941 RESID 15 (F): CB 40.761 40.761 38.703 2.058 RESID 15 (F): H 8.217 8.217 8.398 -0.181 RESID 16 (H): HA 4.381 4.381 4.237 0.144 RESID 16 (H): C 176.628 176.628 177.340 -0.712 RESID 16 (H): CA 57.904 57.904 59.764 -1.859 RESID 16 (H): CB 29.175 29.175 29.997 -0.822 RESID 17 (Q): N 118.990 118.990 118.719 0.271 RESID 17 (Q): C 177.654 177.654 178.414 -0.760 RESID 17 (Q): CA 58.554 58.554 58.781 -0.227 RESID 17 (Q): CB 28.563 28.563 28.597 -0.034 RESID 17 (Q): H 8.271 8.271 7.810 0.461 RESID 18 (Y): N 113.437 113.437 115.243 -1.806 RESID 18 (Y): CA 60.686 60.686 58.191 2.495 RESID 18 (Y): H 7.295 7.295 7.667 -0.371 RESID 29 (S): HA 4.784 4.784 4.688 0.096 RESID 29 (S): C 174.623 174.623 176.168 -1.545 RESID 29 (S): CA 57.281 57.281 57.797 -0.516 RESID 29 (S): CB 65.512 65.512 63.980 1.532 RESID 30 (K): N 121.648 121.648 122.663 -1.015 RESID 30 (K): HA 3.474 3.474 3.228 0.246 RESID 30 (K): C 178.587 178.587 178.518 0.069 RESID 30 (K): CA 61.548 61.548 58.935 2.613 RESID 30 (K): CB 29.092 29.092 31.341 -2.249 RESID 30 (K): H 9.160 9.160 8.362 0.798 RESID 31 (G): N 104.707 104.707 106.165 -1.458 RESID 31 (G): C 177.299 177.299 176.302 0.997 RESID 31 (G): CA 47.077 47.077 47.135 -0.058 RESID 31 (G): H 8.384 8.384 8.290 0.094 RESID 32 (E): N 121.690 121.690 122.341 -0.651 RESID 32 (E): HA 4.134 4.134 4.182 -0.048 RESID 32 (E): C 178.989 178.989 178.820 0.169 RESID 32 (E): CA 59.293 59.293 58.064 1.229 RESID 32 (E): CB 31.281 31.281 28.946 2.335 RESID 32 (E): H 7.600 7.600 7.684 -0.084 RESID 33 (L): N 118.564 118.564 120.622 -2.058 RESID 33 (L): HA 4.100 4.100 3.684 0.416 RESID 33 (L): C 178.219 178.219 178.147 0.072 RESID 33 (L): CA 57.834 57.834 57.821 0.014 RESID 33 (L): CB 42.489 42.489 41.917 0.572 RESID 33 (L): H 8.849 8.849 7.422 1.427 RESID 34 (K): N 118.827 118.827 118.977 -0.150 RESID 34 (K): HA 3.793 3.793 3.913 -0.120 RESID 34 (K): C 179.113 179.113 178.724 0.389 RESID 34 (K): CA 60.922 60.922 59.104 1.818 RESID 34 (K): CB 32.022 32.022 31.382 0.640 RESID 34 (K): H 8.692 8.692 8.486 0.206 RESID 35 (Q): N 118.707 118.707 120.411 -1.704 RESID 35 (Q): HA 4.222 4.222 3.961 0.261 RESID 35 (Q): C 176.213 176.213 178.396 -2.183 RESID 35 (Q): CA 59.489 59.489 58.953 0.535 RESID 35 (Q): CB 28.259 28.259 28.715 -0.456 RESID 35 (Q): H 7.641 7.641 7.537 0.104 RESID 36 (L): N 120.554 120.554 121.259 -0.705 RESID 36 (L): HA 2.783 2.783 3.887 -1.104 RESID 36 (L): C 179.360 179.360 179.052 0.308 RESID 36 (L): CA 59.798 59.798 58.072 1.726 RESID 36 (L): CB 41.857 41.857 41.937 -0.080 RESID 36 (L): H 7.820 7.820 7.488 0.332 RESID 37 (L): N 117.542 117.542 117.484 0.058 RESID 37 (L): HA 3.689 3.689 3.948 -0.259 RESID 37 (L): C 178.394 178.394 179.351 -0.957 RESID 37 (L): CA 58.947 58.947 58.069 0.878 RESID 37 (L): CB 42.436 42.436 41.655 0.781 RESID 37 (L): H 9.069 9.069 8.576 0.493 RESID 38 (T): N 107.117 107.117 109.781 -2.664 RESID 38 (T): HA 4.177 4.177 4.097 0.080 RESID 38 (T): C 176.080 176.080 175.961 0.119 RESID 38 (T): CA 65.578 65.578 65.374 0.204 RESID 38 (T): CB 69.186 69.186 68.914 0.272 RESID 38 (T): H 7.831 7.831 8.049 -0.218 RESID 39 (K): N 116.737 116.737 118.408 -1.671 RESID 39 (K): HA 4.427 4.427 4.342 0.085 RESID 39 (K): C 179.005 179.005 178.098 0.907 RESID 39 (K): CA 57.525 57.525 57.938 -0.413 RESID 39 (K): CB 33.416 33.416 33.164 0.252 RESID 39 (K): H 8.061 8.061 7.728 0.333 RESID 40 (E): N 111.150 111.150 118.315 -7.165 RESID 40 (E): HA 5.037 5.037 4.406 0.631 RESID 40 (E): C 179.085 179.085 177.609 1.476 RESID 40 (E): CA 56.655 56.655 57.686 -1.031 RESID 40 (E): CB 30.830 30.830 30.828 0.002 RESID 40 (E): H 8.423 8.423 8.366 0.057 RESID 41 (L): N 118.592 118.592 120.349 -1.757 RESID 41 (L): HA 4.375 4.375 4.719 -0.344 RESID 41 (L): C 177.414 177.414 178.294 -0.880 RESID 41 (L): CA 53.872 53.872 53.807 0.065 RESID 41 (L): CB 42.637 42.637 41.453 1.184 RESID 41 (L): H 7.588 7.588 7.787 -0.199 RESID 42 (A): N 119.305 119.305 124.732 -5.427 RESID 42 (A): HA 4.038 4.038 3.934 0.104 RESID 42 (A): C 177.989 177.989 177.378 0.611 RESID 42 (A): CA 55.064 55.064 54.898 0.166 RESID 42 (A): CB 19.532 19.532 18.495 1.037 RESID 42 (A): H 6.796 6.796 8.302 -1.506 RESID 43 (N): N 113.067 113.067 111.459 1.608 RESID 43 (N): HA 4.888 4.888 4.889 -0.001 RESID 43 (N): C 175.178 175.178 175.619 -0.441 RESID 43 (N): CA 53.222 53.222 52.468 0.754 RESID 43 (N): CB 39.279 39.279 38.902 0.377 RESID 43 (N): H 9.156 9.156 8.602 0.554 RESID 44 (T): N 115.195 115.195 115.351 -0.156 RESID 44 (T): HA 4.147 4.147 4.540 -0.393 RESID 44 (T): C 173.309 173.309 174.183 -0.874 RESID 44 (T): CA 65.449 65.449 64.419 1.030 RESID 44 (T): CB 70.265 70.265 70.737 -0.472 RESID 44 (T): H 7.744 7.744 7.795 -0.051 RESID 45 (I): N 120.137 120.137 121.605 -1.468 RESID 45 (I): HA 4.218 4.218 4.285 -0.067 RESID 45 (I): C 175.119 175.119 174.960 0.159 RESID 45 (I): CA 59.388 59.388 60.992 -1.604 RESID 45 (I): CB 37.743 37.743 39.554 -1.811 RESID 45 (I): H 7.406 7.406 7.486 -0.080 RESID 46 (K): N 125.269 125.269 127.780 -2.511 RESID 46 (K): HA 4.106 4.106 4.125 -0.019 RESID 46 (K): C 176.721 176.721 176.196 0.525 RESID 46 (K): CA 57.389 57.389 57.593 -0.204 RESID 46 (K): CB 32.862 32.862 32.338 0.524 RESID 46 (K): H 8.269 8.269 8.586 -0.317 RESID 47 (N): N 114.847 114.847 117.614 -2.767 RESID 47 (N): HA 4.559 4.559 4.384 0.175 RESID 47 (N): C 175.329 175.329 175.806 -0.477 RESID 47 (N): CA 54.228 54.228 54.191 0.037 RESID 47 (N): CB 37.152 37.152 37.012 0.140 RESID 47 (N): H 8.657 8.657 8.853 -0.196 RESID 48 (I): N 112.663 112.663 117.334 -4.671 RESID 48 (I): HA 3.890 3.890 3.812 0.078 RESID 48 (I): C 174.089 174.089 175.670 -1.581 RESID 48 (I): CA 61.354 61.354 61.745 -0.391 RESID 48 (I): CB 38.299 38.299 37.940 0.359 RESID 48 (I): H 7.080 7.080 7.431 -0.351 RESID 49 (K): N 114.781 114.781 116.132 -1.351 RESID 49 (K): HA 4.176 4.176 4.275 -0.099 RESID 49 (K): C 176.784 176.784 175.897 0.887 RESID 49 (K): CA 56.874 56.874 55.875 0.999 RESID 49 (K): CB 32.225 32.225 32.028 0.197 RESID 49 (K): H 7.637 7.637 7.982 -0.345 RESID 50 (D): N 120.943 120.943 122.565 -1.622 RESID 50 (D): HA 4.587 4.587 4.738 -0.151 RESID 50 (D): C 176.654 176.654 176.205 0.449 RESID 50 (D): CA 54.057 54.057 54.489 -0.431 RESID 50 (D): CB 41.804 41.804 42.263 -0.459 RESID 50 (D): H 7.822 7.822 8.140 -0.318 RESID 51 (K): N 125.872 125.872 127.727 -1.855 RESID 51 (K): HA 3.906 3.906 3.910 -0.004 RESID 51 (K): C 177.317 177.317 177.670 -0.353 RESID 51 (K): CA 59.535 59.535 59.198 0.337 RESID 51 (K): CB 32.695 32.695 32.206 0.489 RESID 51 (K): H 8.537 8.537 8.883 -0.346 RESID 52 (A): N 119.034 119.034 120.257 -1.223 RESID 52 (A): HA 4.217 4.217 4.109 0.108 RESID 52 (A): C 180.462 180.462 179.235 1.227 RESID 52 (A): CA 54.727 54.727 54.806 -0.079 RESID 52 (A): CB 18.621 18.621 18.055 0.566 RESID 52 (A): H 8.494 8.494 8.231 0.263 RESID 53 (V): N 119.033 119.033 119.157 -0.124 RESID 53 (V): HA 3.765 3.765 3.635 0.130 RESID 53 (V): C 178.089 178.089 178.217 -0.128 RESID 53 (V): CA 65.786 65.786 66.230 -0.444 RESID 53 (V): CB 31.838 31.838 31.982 -0.144 RESID 53 (V): H 7.426 7.426 7.154 0.272 RESID 54 (I): N 118.447 118.447 120.194 -1.747 RESID 54 (I): HA 3.560 3.560 3.624 -0.064 RESID 54 (I): C 177.675 177.675 177.513 0.162 RESID 54 (I): CA 64.200 64.200 65.559 -1.359 RESID 54 (I): CB 36.602 36.602 37.382 -0.779 RESID 54 (I): H 7.529 7.529 8.640 -1.111 RESID 55 (D): N 118.421 118.421 120.846 -2.425 RESID 55 (D): HA 4.319 4.319 4.383 -0.064 RESID 55 (D): C 178.704 178.704 178.312 0.392 RESID 55 (D): CA 58.095 58.095 58.135 -0.040 RESID 55 (D): CB 40.211 40.211 40.873 -0.662 RESID 55 (D): H 8.117 8.117 8.170 -0.053 RESID 56 (E): N 119.992 119.992 118.952 1.040 RESID 56 (E): HA 4.079 4.079 4.042 0.037 RESID 56 (E): C 179.945 179.945 179.372 0.573 RESID 56 (E): CA 59.549 59.549 59.301 0.248 RESID 56 (E): CB 29.686 29.686 29.447 0.239 RESID 56 (E): H 7.818 7.818 7.977 -0.159 RESID 57 (I): N 120.599 120.599 119.999 0.600 RESID 57 (I): HA 3.754 3.754 3.711 0.043 RESID 57 (I): C 178.258 178.258 177.975 0.283 RESID 57 (I): CA 65.137 65.137 65.167 -0.030 RESID 57 (I): CB 37.785 37.785 38.213 -0.428 RESID 57 (I): H 8.473 8.473 7.754 0.719 RESID 58 (F): N 119.247 119.247 120.603 -1.356 RESID 58 (F): HA 3.672 3.672 3.991 -0.319 RESID 58 (F): C 176.228 176.228 177.514 -1.286 RESID 58 (F): CA 63.297 63.297 62.093 1.204 RESID 58 (F): CB 39.522 39.522 39.086 0.436 RESID 58 (F): H 8.743 8.743 8.727 0.016 RESID 59 (Q): N 114.777 114.777 116.185 -1.408 RESID 59 (Q): HA 3.978 3.978 3.913 0.065 RESID 59 (Q): C 178.635 178.635 178.068 0.567 RESID 59 (Q): CA 58.663 58.663 57.829 0.834 RESID 59 (Q): CB 28.556 28.556 28.096 0.460 RESID 59 (Q): H 8.242 8.242 8.723 -0.481 RESID 60 (G): N 104.007 104.007 105.298 -1.291 RESID 60 (G): C 175.522 175.522 175.708 -0.186 RESID 60 (G): CA 46.312 46.312 46.022 0.290 RESID 60 (G): H 7.868 7.868 7.316 0.552 RESID 61 (L): N 117.402 117.402 119.006 -1.604 RESID 61 (L): HA 4.281 4.281 4.282 -0.001 RESID 61 (L): C 179.073 179.073 177.304 1.769 RESID 61 (L): CA 55.473 55.473 55.967 -0.494 RESID 61 (L): CB 44.132 44.132 42.091 2.041 RESID 61 (L): H 7.740 7.740 7.584 0.156 RESID 62 (D): N 116.375 116.375 119.990 -3.615 RESID 62 (D): HA 4.548 4.548 4.502 0.046 RESID 62 (D): C 176.881 176.881 176.686 0.195 RESID 62 (D): CA 53.110 53.110 52.693 0.417 RESID 62 (D): CB 38.335 38.335 39.384 -1.049 RESID 62 (D): H 7.547 7.547 8.112 -0.565 RESID 63 (A): N 129.968 129.968 128.768 1.200 RESID 63 (A): HA 4.136 4.136 4.164 -0.028 RESID 63 (A): C 178.577 178.577 178.169 0.408 RESID 63 (A): CA 54.557 54.557 53.905 0.652 RESID 63 (A): CB 19.137 19.137 19.022 0.115 RESID 63 (A): H 8.109 8.109 8.397 -0.288 RESID 64 (N): N 111.009 111.009 115.912 -4.903 RESID 64 (N): HA 4.753 4.753 4.623 0.130 RESID 64 (N): C 174.635 174.635 175.334 -0.699 RESID 64 (N): CA 51.656 51.656 53.429 -1.773 RESID 64 (N): CB 36.949 36.949 38.650 -1.701 RESID 64 (N): H 7.812 7.812 8.248 -0.436 RESID 65 (Q): N 113.778 113.778 114.747 -0.969 RESID 65 (Q): HA 4.004 4.004 4.082 -0.078 RESID 65 (Q): C 175.030 175.030 174.710 0.320 RESID 65 (Q): CA 57.411 57.411 56.947 0.464 RESID 65 (Q): CB 26.515 26.515 26.261 0.254 RESID 65 (Q): H 7.713 7.713 7.826 -0.113 RESID 66 (D): N 117.958 117.958 119.382 -1.424 RESID 66 (D): HA 4.830 4.830 4.833 -0.003 RESID 66 (D): C 177.234 177.234 175.238 1.996 RESID 66 (D): CA 52.870 52.870 54.048 -1.178 RESID 66 (D): CB 40.725 40.725 41.636 -0.911 RESID 66 (D): H 8.491 8.491 8.079 0.412 RESID 67 (E): N 115.206 115.206 118.073 -2.867 RESID 67 (E): HA 3.820 3.820 4.237 -0.417 RESID 67 (E): C 174.986 174.986 173.841 1.145 RESID 67 (E): CA 58.201 58.201 57.608 0.593 RESID 67 (E): CB 27.039 27.039 28.357 -1.318 RESID 67 (E): H 10.173 10.173 8.899 1.274 RESID 68 (Q): N 114.196 114.196 114.981 -0.785 RESID 68 (Q): HA 5.125 5.125 5.446 -0.321 RESID 68 (Q): C 174.434 174.434 174.983 -0.549 RESID 68 (Q): CA 53.899 53.899 53.772 0.127 RESID 68 (Q): CB 32.178 32.178 32.308 -0.130 RESID 68 (Q): H 7.995 7.995 7.557 0.438 RESID 69 (V): N 125.989 125.989 126.528 -0.539 RESID 69 (V): C 176.103 176.103 174.878 1.225 RESID 69 (V): CA 61.147 61.147 62.877 -1.730 RESID 69 (V): CB 33.276 33.276 32.069 1.206 RESID 69 (V): H 10.127 10.127 8.933 1.194 RESID 70 (D): N 128.294 128.294 126.083 2.211 RESID 70 (D): HA 4.892 4.892 4.946 -0.054 RESID 70 (D): C 175.093 175.093 177.315 -2.222 RESID 70 (D): CA 52.619 52.619 52.831 -0.212 RESID 70 (D): CB 39.240 39.240 43.592 -4.352 RESID 70 (D): H 8.923 8.923 8.051 0.872 RESID 71 (F): N 117.642 117.642 118.638 -0.996 RESID 71 (F): HA 3.190 3.190 4.098 -0.908 RESID 71 (F): C 176.226 176.226 177.830 -1.604 RESID 71 (F): CA 63.056 63.056 62.326 0.730 RESID 71 (F): CB 38.714 38.714 38.966 -0.252 RESID 71 (F): H 9.164 9.164 8.887 0.277 RESID 72 (Q): N 114.740 114.740 118.611 -3.871 RESID 72 (Q): HA 3.699 3.699 4.162 -0.463 RESID 72 (Q): C 179.845 179.845 177.853 1.992 RESID 72 (Q): CA 59.465 59.465 59.508 -0.043 RESID 72 (Q): CB 27.756 27.756 28.111 -0.355 RESID 72 (Q): H 7.792 7.792 8.547 -0.755 RESID 73 (E): N 120.553 120.553 119.134 1.419 RESID 73 (E): HA 4.045 4.045 4.135 -0.090 RESID 73 (E): C 179.372 179.372 179.271 0.101 RESID 73 (E): CA 58.743 58.743 58.983 -0.240 RESID 73 (E): CB 29.922 29.922 28.645 1.277 RESID 73 (E): H 8.583 8.583 8.799 -0.216 RESID 74 (F): N 120.120 120.120 121.242 -1.122 RESID 74 (F): HA 3.900 3.900 4.419 -0.519 RESID 74 (F): C 176.640 176.640 177.508 -0.868 RESID 74 (F): CA 60.448 60.448 60.993 -0.545 RESID 74 (F): CB 39.429 39.429 39.512 -0.083 RESID 74 (F): H 8.711 8.711 8.721 -0.010 RESID 75 (I): N 120.081 120.081 120.344 -0.263 RESID 75 (I): HA 2.919 2.919 3.525 -0.606 RESID 75 (I): C 177.055 177.055 177.671 -0.616 RESID 75 (I): CA 65.937 65.937 65.327 0.610 RESID 75 (I): CB 36.768 36.768 37.715 -0.947 RESID 75 (I): H 7.569 7.569 8.154 -0.585 RESID 76 (S): N 112.918 112.918 115.455 -2.537 RESID 76 (S): HA 4.102 4.102 4.142 -0.040 RESID 76 (S): C 176.466 176.466 176.141 0.325 RESID 76 (S): CA 62.401 62.401 61.937 0.464 RESID 76 (S): CB 62.636 62.636 62.585 0.051 RESID 76 (S): H 7.311 7.311 8.106 -0.795 RESID 77 (L): N 121.419 121.419 122.497 -1.078 RESID 77 (L): HA 4.062 4.062 4.071 -0.009 RESID 77 (L): C 177.621 177.621 178.122 -0.501 RESID 77 (L): CA 56.628 56.628 58.032 -1.404 RESID 77 (L): CB 40.382 40.382 41.335 -0.953 RESID 77 (L): H 7.248 7.248 7.671 -0.423 RESID 78 (V): N 118.776 118.776 118.310 0.466 RESID 78 (V): HA 3.034 3.034 3.541 -0.507 RESID 78 (V): C 176.890 176.890 177.957 -1.067 RESID 78 (V): CA 67.097 67.097 65.775 1.322 RESID 78 (V): CB 30.270 30.270 30.068 0.202 RESID 78 (V): H 7.145 7.145 7.861 -0.716 RESID 79 (A): N 119.829 119.829 124.156 -4.327 RESID 79 (A): HA 3.863 3.863 3.980 -0.117 RESID 79 (A): C 179.511 179.511 179.756 -0.245 RESID 79 (A): CA 56.218 56.218 55.499 0.719 RESID 79 (A): CB 18.463 18.463 18.088 0.375 RESID 79 (A): H 8.040 8.040 7.871 0.169 RESID 80 (I): N 117.254 117.254 119.440 -2.186 RESID 80 (I): HA 3.635 3.635 3.685 -0.050 RESID 80 (I): C 178.887 178.887 178.031 0.856 RESID 80 (I): CA 65.287 65.287 64.174 1.113 RESID 80 (I): CB 38.870 38.870 37.297 1.573 RESID 80 (I): H 7.434 7.434 8.198 -0.764 RESID 81 (A): N 122.473 122.473 122.348 0.125 RESID 81 (A): HA 3.957 3.957 4.031 -0.074 RESID 81 (A): C 178.999 178.999 179.803 -0.804 RESID 81 (A): CA 54.892 54.892 55.230 -0.338 RESID 81 (A): CB 19.157 19.157 18.486 0.671 RESID 81 (A): H 8.528 8.528 8.156 0.372 RESID 82 (L): N 118.533 118.533 118.695 -0.162 RESID 82 (L): HA 4.089 4.089 3.933 0.156 RESID 82 (L): C 178.607 178.607 179.178 -0.571 RESID 82 (L): CA 57.813 57.813 57.610 0.203 RESID 82 (L): CB 42.664 42.664 41.492 1.173 RESID 82 (L): H 8.959 8.959 8.548 0.411 RESID 83 (K): N 117.856 117.856 119.432 -1.576 RESID 83 (K): HA 4.062 4.062 3.912 0.150 RESID 83 (K): C 178.808 178.808 179.197 -0.389 RESID 83 (K): CA 60.462 60.462 59.689 0.773 RESID 83 (K): CB 32.416 32.416 32.229 0.187 RESID 83 (K): H 7.848 7.848 8.266 -0.418 RESID 84 (A): N 120.485 120.485 119.508 0.977 RESID 84 (A): HA 4.266 4.266 4.188 0.078 RESID 84 (A): C 179.515 179.515 179.358 0.157 RESID 84 (A): CA 54.766 54.766 54.685 0.081 RESID 84 (A): CB 18.367 18.367 18.222 0.145 RESID 84 (A): H 7.672 7.672 8.342 -0.670 RESID 85 (A): N 120.214 120.214 122.309 -2.095 RESID 85 (A): HA 4.145 4.145 4.074 0.071 RESID 85 (A): C 179.546 179.546 179.459 0.087 RESID 85 (A): CA 54.454 54.454 54.807 -0.353 RESID 85 (A): CB 18.272 18.272 18.370 -0.098 RESID 85 (A): H 8.378 8.378 7.722 0.656 RESID 86 (H): N 116.570 116.570 117.225 -0.655 RESID 86 (H): HA 4.061 4.061 4.558 -0.497 RESID 86 (H): C 176.156 176.156 176.757 -0.601 RESID 86 (H): CA 58.740 58.740 58.168 0.572 RESID 86 (H): CB 30.666 30.666 31.482 -0.816 RESID 86 (H): H 8.076 8.076 7.824 0.252 RESID 87 (Y): N 118.553 118.553 120.047 -1.494 RESID 87 (Y): HA 4.260 4.260 4.544 -0.284 RESID 87 (Y): C 176.610 176.610 175.669 0.941 RESID 87 (Y): CA 59.697 59.697 56.301 3.396 RESID 87 (Y): CB 38.323 38.323 37.596 0.727 RESID 87 (Y): H 7.894 7.894 8.290 -0.396 RESID 88 (H): N 116.416 116.416 120.373 -3.957 RESID 88 (H): HA 4.557 4.557 4.492 0.065 RESID 88 (H): C 175.523 175.523 175.984 -0.461 RESID 88 (H): CA 56.819 56.819 57.417 -0.598 RESID 88 (H): CB 29.863 29.863 28.111 1.752 RESID 88 (H): H 7.939 7.939 8.261 -0.322 RESID 89 (T): N 111.235 111.235 113.413 -2.178 RESID 89 (T): HA 4.209 4.209 3.996 0.213 RESID 89 (T): C 174.416 174.416 174.815 -0.399 RESID 89 (T): CA 62.637 62.637 63.719 -1.082 RESID 89 (T): CB 69.854 69.854 69.270 0.584 RESID 89 (T): H 7.695 7.695 7.886 -0.191 RESID 90 (H): N 120.273 120.273 110.905 9.368 RESID 90 (H): HA 4.583 4.583 4.366 0.217 RESID 90 (H): C 174.189 174.189 175.633 -1.444 RESID 90 (H): CA 56.108 56.108 56.411 -0.303 RESID 90 (H): CB 29.837 29.837 29.905 -0.068 RESID 90 (H): H 8.100 8.100 7.406 0.694 RESID 91 (K): N 122.167 122.167 120.436 1.731 RESID 91 (K): HA 4.224 4.224 3.985 0.239 RESID 91 (K): C 175.189 175.189 175.170 0.019 RESID 91 (K): CA 56.221 56.221 59.201 -2.980 RESID 91 (K): CB 33.029 33.029 31.831 1.198 RESID 91 (K): H 8.024 8.024 7.904 0.120 N HA C CA CB H RESID 3 (K): -6.513 ----- ----- 1.916 -1.144 0.476 RESID 6 (E): ----- 0.123 3.133 1.066 0.829 ----- RESID 7 (H): 1.732 0.404 -0.442 -0.118 0.028 -0.108 RESID 8 (L): -3.957 0.017 -0.650 0.241 -1.138 0.757 RESID 9 (E): 0.039 -0.228 -1.035 0.429 0.169 -0.142 RESID 10 (G): -2.312 ----- 0.186 0.112 ----- 0.032 RESID 11 (I): -1.969 -0.214 -0.211 1.627 -0.549 -0.020 RESID 12 (V): -0.569 -0.209 0.006 0.597 0.780 -0.571 RESID 13 (N): -1.361 0.038 0.771 -0.069 -0.573 0.851 RESID 14 (I): 1.163 ----- -0.188 0.037 -0.404 0.399 RESID 15 (F): -1.810 ----- ----- 1.941 2.058 -0.181 RESID 16 (H): ----- 0.144 -0.712 -1.859 -0.822 ----- RESID 17 (Q): 0.271 ----- -0.760 -0.227 -0.034 0.461 RESID 18 (Y): -1.806 ----- ----- 2.495 ----- -0.371 RESID 29 (S): ----- 0.096 -1.545 -0.516 1.532 ----- RESID 30 (K): -1.015 0.246 0.069 2.613 -2.249 0.798 RESID 31 (G): -1.458 ----- 0.997 -0.058 ----- 0.094 RESID 32 (E): -0.651 -0.048 0.169 1.229 2.335 -0.084 RESID 33 (L): -2.058 0.416 0.072 0.014 0.572 1.427 RESID 34 (K): -0.150 -0.120 0.389 1.818 0.640 0.206 RESID 35 (Q): -1.704 0.261 -2.183 0.535 -0.456 0.104 RESID 36 (L): -0.705 -1.104 0.308 1.726 -0.080 0.332 RESID 37 (L): 0.058 -0.259 -0.957 0.878 0.781 0.493 RESID 38 (T): -2.664 0.080 0.119 0.204 0.272 -0.218 RESID 39 (K): -1.671 0.085 0.907 -0.413 0.252 0.333 RESID 40 (E): -7.165 0.631 1.476 -1.031 0.002 0.057 RESID 41 (L): -1.757 -0.344 -0.880 0.065 1.184 -0.199 RESID 42 (A): -5.427 0.104 0.611 0.166 1.037 -1.506 RESID 43 (N): 1.608 -0.001 -0.441 0.754 0.377 0.554 RESID 44 (T): -0.156 -0.393 -0.874 1.030 -0.472 -0.051 RESID 45 (I): -1.468 -0.067 0.159 -1.604 -1.811 -0.080 RESID 46 (K): -2.511 -0.019 0.525 -0.204 0.524 -0.317 RESID 47 (N): -2.767 0.175 -0.477 0.037 0.140 -0.196 RESID 48 (I): -4.671 0.078 -1.581 -0.391 0.359 -0.351 RESID 49 (K): -1.351 -0.099 0.887 0.999 0.197 -0.345 RESID 50 (D): -1.622 -0.151 0.449 -0.431 -0.459 -0.318 RESID 51 (K): -1.855 -0.004 -0.353 0.337 0.489 -0.346 RESID 52 (A): -1.223 0.108 1.227 -0.079 0.566 0.263 RESID 53 (V): -0.124 0.130 -0.128 -0.444 -0.144 0.272 RESID 54 (I): -1.747 -0.064 0.162 -1.359 -0.779 -1.111 RESID 55 (D): -2.425 -0.064 0.392 -0.040 -0.662 -0.053 RESID 56 (E): 1.040 0.037 0.573 0.248 0.239 -0.159 RESID 57 (I): 0.600 0.043 0.283 -0.030 -0.428 0.719 RESID 58 (F): -1.356 -0.319 -1.286 1.204 0.436 0.016 RESID 59 (Q): -1.408 0.065 0.567 0.834 0.460 -0.481 RESID 60 (G): -1.291 ----- -0.186 0.290 ----- 0.552 RESID 61 (L): -1.604 -0.001 1.769 -0.494 2.041 0.156 RESID 62 (D): -3.615 0.046 0.195 0.417 -1.049 -0.565 RESID 63 (A): 1.200 -0.028 0.408 0.652 0.115 -0.288 RESID 64 (N): -4.903 0.130 -0.699 -1.773 -1.701 -0.436 RESID 65 (Q): -0.969 -0.078 0.320 0.464 0.254 -0.113 RESID 66 (D): -1.424 -0.003 1.996 -1.178 -0.911 0.412 RESID 67 (E): -2.867 -0.417 1.145 0.593 -1.318 1.274 RESID 68 (Q): -0.785 -0.321 -0.549 0.127 -0.130 0.438 RESID 69 (V): -0.539 ----- 1.225 -1.730 1.206 1.194 RESID 70 (D): 2.211 -0.054 -2.222 -0.212 -4.352 0.872 RESID 71 (F): -0.996 -0.908 -1.604 0.730 -0.252 0.277 RESID 72 (Q): -3.871 -0.463 1.992 -0.043 -0.355 -0.755 RESID 73 (E): 1.419 -0.090 0.101 -0.240 1.277 -0.216 RESID 74 (F): -1.122 -0.519 -0.868 -0.545 -0.083 -0.010 RESID 75 (I): -0.263 -0.606 -0.616 0.610 -0.947 -0.585 RESID 76 (S): -2.537 -0.040 0.325 0.464 0.051 -0.795 RESID 77 (L): -1.078 -0.009 -0.501 -1.404 -0.953 -0.423 RESID 78 (V): 0.466 -0.507 -1.067 1.322 0.202 -0.716 RESID 79 (A): -4.327 -0.117 -0.245 0.719 0.375 0.169 RESID 80 (I): -2.186 -0.050 0.856 1.113 1.573 -0.764 RESID 81 (A): 0.125 -0.074 -0.804 -0.338 0.671 0.372 RESID 82 (L): -0.162 0.156 -0.571 0.203 1.173 0.411 RESID 83 (K): -1.576 0.150 -0.389 0.773 0.187 -0.418 RESID 84 (A): 0.977 0.078 0.157 0.081 0.145 -0.670 RESID 85 (A): -2.095 0.071 0.087 -0.353 -0.098 0.656 RESID 86 (H): -0.655 -0.497 -0.601 0.572 -0.816 0.252 RESID 87 (Y): -1.494 -0.284 0.941 3.396 0.727 -0.396 RESID 88 (H): -3.957 0.065 -0.461 -0.598 1.752 -0.322 RESID 89 (T): -2.178 0.213 -0.399 -1.082 0.584 -0.191 RESID 90 (H): 9.368 0.217 -1.444 -0.303 -0.068 0.694 RESID 91 (K): 1.731 0.239 0.019 -2.980 1.198 0.120 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 74 Average Difference: 1.269 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 75 Average Difference: 0.059 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 75 Average Difference: 0.030 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 78 Average Difference: -0.188 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 74 Average Difference: -0.018 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 74 Average Difference: -0.022 +/- 0.540 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.617 -0.052 RESID 2 (T): C 174.673 174.673 173.455 1.218 RESID 2 (T): CA 61.576 61.576 62.454 -0.878 RESID 2 (T): CB 66.138 66.138 69.201 -3.063 RESID 3 (K): N 120.222 120.222 121.225 -1.003 RESID 3 (K): CA 58.521 58.521 55.419 3.102 RESID 3 (K): CB 31.690 31.690 33.057 -1.367 RESID 3 (K): H 9.200 9.200 7.969 1.231 RESID 6 (E): HA 4.104 4.104 3.960 0.144 RESID 6 (E): C 180.470 180.470 177.352 3.118 RESID 6 (E): CA 59.835 59.835 59.253 0.582 RESID 6 (E): CB 29.651 29.651 29.804 -0.153 RESID 7 (H): N 119.058 119.058 117.382 1.676 RESID 7 (H): HA 4.790 4.790 4.491 0.299 RESID 7 (H): C 177.658 177.658 178.176 -0.518 RESID 7 (H): CA 59.706 59.706 59.278 0.428 RESID 7 (H): CB 29.933 29.933 29.941 -0.008 RESID 7 (H): H 7.849 7.849 8.091 -0.242 RESID 8 (L): N 117.004 117.004 121.125 -4.121 RESID 8 (L): HA 4.082 4.082 4.037 0.045 RESID 8 (L): C 178.343 178.343 178.902 -0.559 RESID 8 (L): CA 58.328 58.328 58.465 -0.137 RESID 8 (L): CB 40.708 40.708 41.900 -1.192 RESID 8 (L): H 8.193 8.193 8.024 0.169 RESID 9 (E): N 117.814 117.814 118.788 -0.974 RESID 9 (E): HA 3.830 3.830 4.125 -0.295 RESID 9 (E): C 178.601 178.601 179.414 -0.813 RESID 9 (E): CA 59.424 59.424 58.974 0.450 RESID 9 (E): CB 29.311 29.311 29.482 -0.171 RESID 9 (E): H 8.360 8.360 8.171 0.189 RESID 10 (G): N 106.127 106.127 108.405 -2.278 RESID 10 (G): C 175.996 175.996 176.135 -0.139 RESID 10 (G): CA 46.933 46.933 46.952 -0.019 RESID 10 (G): H 7.946 7.946 7.760 0.186 RESID 11 (I): N 120.980 120.980 123.298 -2.318 RESID 11 (I): HA 3.649 3.649 3.790 -0.141 RESID 11 (I): C 177.411 177.411 177.884 -0.473 RESID 11 (I): CA 66.602 66.602 65.129 1.473 RESID 11 (I): CB 37.470 37.470 38.150 -0.680 RESID 11 (I): H 7.627 7.627 8.138 -0.511 RESID 12 (V): N 119.322 119.322 119.894 -0.572 RESID 12 (V): HA 3.536 3.536 3.641 -0.105 RESID 12 (V): C 178.052 178.052 177.814 0.238 RESID 12 (V): CA 67.433 67.433 67.400 0.033 RESID 12 (V): CB 31.442 31.442 31.384 0.058 RESID 12 (V): H 7.785 7.785 8.281 -0.496 RESID 13 (N): N 117.258 117.258 118.431 -1.173 RESID 13 (N): HA 4.636 4.636 4.784 -0.148 RESID 13 (N): C 178.709 178.709 177.788 0.921 RESID 13 (N): CA 56.426 56.426 56.192 0.234 RESID 13 (N): CB 38.158 38.158 38.750 -0.592 RESID 13 (N): H 8.801 8.801 7.992 0.809 RESID 14 (I): N 121.397 121.397 121.059 0.338 RESID 14 (I): C 177.379 177.379 177.542 -0.163 RESID 14 (I): CA 65.162 65.162 64.758 0.404 RESID 14 (I): CB 37.368 37.368 37.847 -0.479 RESID 14 (I): H 8.354 8.354 8.340 0.014 RESID 15 (F): N 119.519 119.519 120.944 -1.425 RESID 15 (F): CA 63.141 63.141 61.267 1.874 RESID 15 (F): CB 40.761 40.761 38.256 2.505 RESID 15 (F): H 8.217 8.217 8.667 -0.450 RESID 16 (H): HA 4.381 4.381 4.597 -0.216 RESID 16 (H): C 176.628 176.628 177.806 -1.178 RESID 16 (H): CA 57.904 57.904 58.558 -0.654 RESID 16 (H): CB 29.175 29.175 29.869 -0.694 RESID 17 (Q): N 118.990 118.990 117.733 1.257 RESID 17 (Q): C 177.654 177.654 178.485 -0.831 RESID 17 (Q): CA 58.554 58.554 58.779 -0.225 RESID 17 (Q): CB 28.563 28.563 28.397 0.166 RESID 17 (Q): H 8.271 8.271 8.166 0.105 RESID 18 (Y): N 113.437 113.437 116.713 -3.276 RESID 18 (Y): CA 60.686 60.686 59.392 1.294 RESID 18 (Y): H 7.295 7.295 7.552 -0.257 RESID 29 (S): HA 4.784 4.784 4.679 0.105 RESID 29 (S): C 174.623 174.623 176.054 -1.431 RESID 29 (S): CA 57.281 57.281 57.805 -0.524 RESID 29 (S): CB 65.512 65.512 64.071 1.441 RESID 30 (K): N 121.648 121.648 122.530 -0.882 RESID 30 (K): HA 3.474 3.474 3.301 0.173 RESID 30 (K): C 178.587 178.587 178.327 0.260 RESID 30 (K): CA 61.548 61.548 58.193 3.355 RESID 30 (K): CB 29.092 29.092 31.256 -2.164 RESID 30 (K): H 9.160 9.160 8.232 0.928 RESID 31 (G): N 104.707 104.707 107.242 -2.535 RESID 31 (G): C 177.299 177.299 175.859 1.440 RESID 31 (G): CA 47.077 47.077 47.165 -0.088 RESID 31 (G): H 8.384 8.384 8.373 0.011 RESID 32 (E): N 121.690 121.690 121.819 -0.129 RESID 32 (E): HA 4.134 4.134 4.304 -0.170 RESID 32 (E): C 178.989 178.989 178.691 0.298 RESID 32 (E): CA 59.293 59.293 57.824 1.469 RESID 32 (E): CB 31.281 31.281 29.109 2.172 RESID 32 (E): H 7.600 7.600 7.620 -0.020 RESID 33 (L): N 118.564 118.564 123.022 -4.458 RESID 33 (L): HA 4.100 4.100 4.043 0.057 RESID 33 (L): C 178.219 178.219 178.266 -0.047 RESID 33 (L): CA 57.834 57.834 58.359 -0.526 RESID 33 (L): CB 42.489 42.489 41.921 0.568 RESID 33 (L): H 8.849 8.849 7.479 1.370 RESID 34 (K): N 118.827 118.827 119.040 -0.213 RESID 34 (K): HA 3.793 3.793 3.745 0.048 RESID 34 (K): C 179.113 179.113 179.014 0.099 RESID 34 (K): CA 60.922 60.922 60.061 0.861 RESID 34 (K): CB 32.022 32.022 32.178 -0.156 RESID 34 (K): H 8.692 8.692 8.404 0.288 RESID 35 (Q): N 118.707 118.707 119.163 -0.456 RESID 35 (Q): HA 4.222 4.222 3.930 0.292 RESID 35 (Q): C 176.213 176.213 178.329 -2.116 RESID 35 (Q): CA 59.489 59.489 58.787 0.702 RESID 35 (Q): CB 28.259 28.259 28.689 -0.430 RESID 35 (Q): H 7.641 7.641 7.799 -0.158 RESID 36 (L): N 120.554 120.554 120.486 0.068 RESID 36 (L): HA 2.783 2.783 2.977 -0.194 RESID 36 (L): C 179.360 179.360 178.768 0.592 RESID 36 (L): CA 59.798 59.798 57.573 2.225 RESID 36 (L): CB 41.857 41.857 41.742 0.115 RESID 36 (L): H 7.820 7.820 7.740 0.080 RESID 37 (L): N 117.542 117.542 117.879 -0.337 RESID 37 (L): HA 3.689 3.689 3.906 -0.217 RESID 37 (L): C 178.394 178.394 179.335 -0.941 RESID 37 (L): CA 58.947 58.947 58.109 0.838 RESID 37 (L): CB 42.436 42.436 41.642 0.794 RESID 37 (L): H 9.069 9.069 8.616 0.453 RESID 38 (T): N 107.117 107.117 110.561 -3.444 RESID 38 (T): HA 4.177 4.177 3.984 0.193 RESID 38 (T): C 176.080 176.080 176.101 -0.021 RESID 38 (T): CA 65.578 65.578 65.709 -0.131 RESID 38 (T): CB 69.186 69.186 68.692 0.494 RESID 38 (T): H 7.831 7.831 8.448 -0.617 RESID 39 (K): N 116.737 116.737 118.119 -1.382 RESID 39 (K): HA 4.427 4.427 4.352 0.075 RESID 39 (K): C 179.005 179.005 178.232 0.773 RESID 39 (K): CA 57.525 57.525 57.858 -0.333 RESID 39 (K): CB 33.416 33.416 32.828 0.588 RESID 39 (K): H 8.061 8.061 7.661 0.400 RESID 40 (E): N 111.150 111.150 118.019 -6.869 RESID 40 (E): HA 5.037 5.037 4.476 0.561 RESID 40 (E): C 179.085 179.085 177.436 1.649 RESID 40 (E): CA 56.655 56.655 57.197 -0.542 RESID 40 (E): CB 30.830 30.830 31.117 -0.287 RESID 40 (E): H 8.423 8.423 8.275 0.148 RESID 41 (L): N 118.592 118.592 120.215 -1.623 RESID 41 (L): HA 4.375 4.375 4.709 -0.334 RESID 41 (L): C 177.414 177.414 178.054 -0.640 RESID 41 (L): CA 53.872 53.872 53.735 0.137 RESID 41 (L): CB 42.637 42.637 41.622 1.015 RESID 41 (L): H 7.588 7.588 7.884 -0.296 RESID 42 (A): N 119.305 119.305 124.489 -5.184 RESID 42 (A): HA 4.038 4.038 3.906 0.132 RESID 42 (A): C 177.989 177.989 177.248 0.741 RESID 42 (A): CA 55.064 55.064 54.812 0.252 RESID 42 (A): CB 19.532 19.532 18.561 0.972 RESID 42 (A): H 6.796 6.796 8.260 -1.464 RESID 43 (N): N 113.067 113.067 111.931 1.136 RESID 43 (N): HA 4.888 4.888 4.814 0.074 RESID 43 (N): C 175.178 175.178 175.229 -0.051 RESID 43 (N): CA 53.222 53.222 52.270 0.952 RESID 43 (N): CB 39.279 39.279 38.590 0.689 RESID 43 (N): H 9.156 9.156 8.541 0.615 RESID 44 (T): N 115.195 115.195 115.019 0.176 RESID 44 (T): HA 4.147 4.147 4.583 -0.436 RESID 44 (T): C 173.309 173.309 174.006 -0.697 RESID 44 (T): CA 65.449 65.449 63.596 1.853 RESID 44 (T): CB 70.265 70.265 71.046 -0.781 RESID 44 (T): H 7.744 7.744 7.837 -0.093 RESID 45 (I): N 120.137 120.137 122.725 -2.588 RESID 45 (I): HA 4.218 4.218 4.126 0.092 RESID 45 (I): C 175.119 175.119 174.887 0.232 RESID 45 (I): CA 59.388 59.388 61.169 -1.781 RESID 45 (I): CB 37.743 37.743 38.808 -1.065 RESID 45 (I): H 7.406 7.406 7.342 0.064 RESID 46 (K): N 125.269 125.269 128.606 -3.337 RESID 46 (K): HA 4.106 4.106 4.161 -0.055 RESID 46 (K): C 176.721 176.721 176.127 0.594 RESID 46 (K): CA 57.389 57.389 57.727 -0.338 RESID 46 (K): CB 32.862 32.862 32.522 0.340 RESID 46 (K): H 8.269 8.269 8.492 -0.223 RESID 47 (N): N 114.847 114.847 117.451 -2.604 RESID 47 (N): HA 4.559 4.559 4.408 0.151 RESID 47 (N): C 175.329 175.329 175.866 -0.537 RESID 47 (N): CA 54.228 54.228 54.308 -0.080 RESID 47 (N): CB 37.152 37.152 37.244 -0.092 RESID 47 (N): H 8.657 8.657 8.797 -0.140 RESID 48 (I): N 112.663 112.663 117.467 -4.804 RESID 48 (I): HA 3.890 3.890 3.787 0.103 RESID 48 (I): C 174.089 174.089 175.492 -1.403 RESID 48 (I): CA 61.354 61.354 61.695 -0.341 RESID 48 (I): CB 38.299 38.299 37.878 0.421 RESID 48 (I): H 7.080 7.080 7.507 -0.427 RESID 49 (K): N 114.781 114.781 115.609 -0.828 RESID 49 (K): HA 4.176 4.176 4.281 -0.105 RESID 49 (K): C 176.784 176.784 175.768 1.016 RESID 49 (K): CA 56.874 56.874 55.647 1.228 RESID 49 (K): CB 32.225 32.225 31.945 0.280 RESID 49 (K): H 7.637 7.637 8.084 -0.447 RESID 50 (D): N 120.943 120.943 122.395 -1.452 RESID 50 (D): HA 4.587 4.587 4.773 -0.186 RESID 50 (D): C 176.654 176.654 176.048 0.606 RESID 50 (D): CA 54.057 54.057 54.378 -0.321 RESID 50 (D): CB 41.804 41.804 42.821 -1.017 RESID 50 (D): H 7.822 7.822 8.143 -0.321 RESID 51 (K): N 125.872 125.872 127.815 -1.943 RESID 51 (K): HA 3.906 3.906 3.922 -0.016 RESID 51 (K): C 177.317 177.317 177.706 -0.389 RESID 51 (K): CA 59.535 59.535 59.321 0.214 RESID 51 (K): CB 32.695 32.695 32.174 0.521 RESID 51 (K): H 8.537 8.537 8.922 -0.385 RESID 52 (A): N 119.034 119.034 120.770 -1.736 RESID 52 (A): HA 4.217 4.217 4.173 0.044 RESID 52 (A): C 180.462 180.462 179.725 0.737 RESID 52 (A): CA 54.727 54.727 54.836 -0.109 RESID 52 (A): CB 18.621 18.621 17.973 0.648 RESID 52 (A): H 8.494 8.494 8.372 0.122 RESID 53 (V): N 119.033 119.033 119.368 -0.335 RESID 53 (V): HA 3.765 3.765 3.606 0.159 RESID 53 (V): C 178.089 178.089 178.136 -0.047 RESID 53 (V): CA 65.786 65.786 66.365 -0.579 RESID 53 (V): CB 31.838 31.838 31.993 -0.155 RESID 53 (V): H 7.426 7.426 7.167 0.259 RESID 54 (I): N 118.447 118.447 120.330 -1.883 RESID 54 (I): HA 3.560 3.560 3.593 -0.033 RESID 54 (I): C 177.675 177.675 177.566 0.109 RESID 54 (I): CA 64.200 64.200 65.579 -1.379 RESID 54 (I): CB 36.602 36.602 37.373 -0.771 RESID 54 (I): H 7.529 7.529 8.594 -1.065 RESID 55 (D): N 118.421 118.421 120.485 -2.064 RESID 55 (D): HA 4.319 4.319 4.368 -0.049 RESID 55 (D): C 178.704 178.704 178.330 0.374 RESID 55 (D): CA 58.095 58.095 58.252 -0.157 RESID 55 (D): CB 40.211 40.211 40.845 -0.634 RESID 55 (D): H 8.117 8.117 8.450 -0.333 RESID 56 (E): N 119.992 119.992 119.579 0.413 RESID 56 (E): HA 4.079 4.079 3.953 0.126 RESID 56 (E): C 179.945 179.945 179.477 0.468 RESID 56 (E): CA 59.549 59.549 59.294 0.255 RESID 56 (E): CB 29.686 29.686 29.703 -0.017 RESID 56 (E): H 7.818 7.818 7.988 -0.170 RESID 57 (I): N 120.599 120.599 119.761 0.838 RESID 57 (I): HA 3.754 3.754 3.734 0.020 RESID 57 (I): C 178.258 178.258 177.822 0.436 RESID 57 (I): CA 65.137 65.137 64.864 0.273 RESID 57 (I): CB 37.785 37.785 38.156 -0.371 RESID 57 (I): H 8.473 8.473 7.959 0.514 RESID 58 (F): N 119.247 119.247 120.826 -1.579 RESID 58 (F): HA 3.672 3.672 4.043 -0.371 RESID 58 (F): C 176.228 176.228 177.344 -1.116 RESID 58 (F): CA 63.297 63.297 61.875 1.422 RESID 58 (F): CB 39.522 39.522 39.030 0.492 RESID 58 (F): H 8.743 8.743 8.783 -0.040 RESID 59 (Q): N 114.777 114.777 115.318 -0.541 RESID 59 (Q): HA 3.978 3.978 3.901 0.077 RESID 59 (Q): C 178.635 178.635 177.906 0.729 RESID 59 (Q): CA 58.663 58.663 58.013 0.650 RESID 59 (Q): CB 28.556 28.556 28.148 0.408 RESID 59 (Q): H 8.242 8.242 8.738 -0.496 RESID 60 (G): N 104.007 104.007 105.167 -1.160 RESID 60 (G): C 175.522 175.522 175.407 0.115 RESID 60 (G): CA 46.312 46.312 45.866 0.446 RESID 60 (G): H 7.868 7.868 7.446 0.422 RESID 61 (L): N 117.402 117.402 119.376 -1.974 RESID 61 (L): HA 4.281 4.281 4.258 0.023 RESID 61 (L): C 179.073 179.073 177.825 1.248 RESID 61 (L): CA 55.473 55.473 55.679 -0.206 RESID 61 (L): CB 44.132 44.132 42.355 1.777 RESID 61 (L): H 7.740 7.740 7.530 0.210 RESID 62 (D): N 116.375 116.375 119.677 -3.302 RESID 62 (D): HA 4.548 4.548 4.304 0.244 RESID 62 (D): C 176.881 176.881 175.672 1.209 RESID 62 (D): CA 53.110 53.110 53.326 -0.216 RESID 62 (D): CB 38.335 38.335 39.338 -1.003 RESID 62 (D): H 7.547 7.547 8.208 -0.661 RESID 63 (A): N 129.968 129.968 127.149 2.819 RESID 63 (A): HA 4.136 4.136 4.130 0.006 RESID 63 (A): C 178.577 178.577 178.545 0.032 RESID 63 (A): CA 54.557 54.557 53.869 0.688 RESID 63 (A): CB 19.137 19.137 19.060 0.077 RESID 63 (A): H 8.109 8.109 8.518 -0.409 RESID 64 (N): N 111.009 111.009 116.553 -5.544 RESID 64 (N): HA 4.753 4.753 4.483 0.270 RESID 64 (N): C 174.635 174.635 176.113 -1.478 RESID 64 (N): CA 51.656 51.656 53.696 -2.040 RESID 64 (N): CB 36.949 36.949 38.711 -1.762 RESID 64 (N): H 7.812 7.812 8.007 -0.195 RESID 65 (Q): N 113.778 113.778 114.054 -0.276 RESID 65 (Q): HA 4.004 4.004 4.152 -0.148 RESID 65 (Q): C 175.030 175.030 174.635 0.395 RESID 65 (Q): CA 57.411 57.411 57.100 0.311 RESID 65 (Q): CB 26.515 26.515 26.142 0.373 RESID 65 (Q): H 7.713 7.713 8.261 -0.548 RESID 66 (D): N 117.958 117.958 119.040 -1.082 RESID 66 (D): HA 4.830 4.830 4.851 -0.021 RESID 66 (D): C 177.234 177.234 175.053 2.181 RESID 66 (D): CA 52.870 52.870 53.996 -1.126 RESID 66 (D): CB 40.725 40.725 41.546 -0.821 RESID 66 (D): H 8.491 8.491 8.182 0.309 RESID 67 (E): N 115.206 115.206 118.274 -3.068 RESID 67 (E): HA 3.820 3.820 4.237 -0.417 RESID 67 (E): C 174.986 174.986 174.277 0.709 RESID 67 (E): CA 58.201 58.201 57.579 0.622 RESID 67 (E): CB 27.039 27.039 28.476 -1.437 RESID 67 (E): H 10.173 10.173 8.235 1.938 RESID 68 (Q): N 114.196 114.196 115.116 -0.920 RESID 68 (Q): HA 5.125 5.125 5.233 -0.108 RESID 68 (Q): C 174.434 174.434 174.586 -0.152 RESID 68 (Q): CA 53.899 53.899 53.915 -0.016 RESID 68 (Q): CB 32.178 32.178 32.207 -0.029 RESID 68 (Q): H 7.995 7.995 8.453 -0.458 RESID 69 (V): N 125.989 125.989 125.340 0.649 RESID 69 (V): C 176.103 176.103 174.324 1.779 RESID 69 (V): CA 61.147 61.147 62.100 -0.953 RESID 69 (V): CB 33.276 33.276 32.837 0.438 RESID 69 (V): H 10.127 10.127 8.493 1.634 RESID 70 (D): N 128.294 128.294 127.330 0.964 RESID 70 (D): HA 4.892 4.892 4.780 0.112 RESID 70 (D): C 175.093 175.093 176.979 -1.886 RESID 70 (D): CA 52.619 52.619 53.263 -0.644 RESID 70 (D): CB 39.240 39.240 43.313 -4.073 RESID 70 (D): H 8.923 8.923 7.812 1.111 RESID 71 (F): N 117.642 117.642 118.534 -0.892 RESID 71 (F): HA 3.190 3.190 3.761 -0.571 RESID 71 (F): C 176.226 176.226 177.535 -1.309 RESID 71 (F): CA 63.056 63.056 62.244 0.812 RESID 71 (F): CB 38.714 38.714 39.083 -0.369 RESID 71 (F): H 9.164 9.164 9.097 0.067 RESID 72 (Q): N 114.740 114.740 119.156 -4.416 RESID 72 (Q): HA 3.699 3.699 4.072 -0.373 RESID 72 (Q): C 179.845 179.845 177.721 2.124 RESID 72 (Q): CA 59.465 59.465 59.642 -0.177 RESID 72 (Q): CB 27.756 27.756 28.543 -0.787 RESID 72 (Q): H 7.792 7.792 8.708 -0.916 RESID 73 (E): N 120.553 120.553 119.173 1.380 RESID 73 (E): HA 4.045 4.045 4.109 -0.064 RESID 73 (E): C 179.372 179.372 178.983 0.389 RESID 73 (E): CA 58.743 58.743 58.703 0.040 RESID 73 (E): CB 29.922 29.922 28.947 0.975 RESID 73 (E): H 8.583 8.583 8.585 -0.002 RESID 74 (F): N 120.120 120.120 121.149 -1.029 RESID 74 (F): HA 3.900 3.900 4.245 -0.345 RESID 74 (F): C 176.640 176.640 176.910 -0.270 RESID 74 (F): CA 60.448 60.448 60.511 -0.063 RESID 74 (F): CB 39.429 39.429 38.808 0.621 RESID 74 (F): H 8.711 8.711 8.656 0.055 RESID 75 (I): N 120.081 120.081 120.437 -0.356 RESID 75 (I): HA 2.919 2.919 3.498 -0.579 RESID 75 (I): C 177.055 177.055 177.355 -0.300 RESID 75 (I): CA 65.937 65.937 65.076 0.861 RESID 75 (I): CB 36.768 36.768 37.802 -1.034 RESID 75 (I): H 7.569 7.569 7.673 -0.104 RESID 76 (S): N 112.918 112.918 115.667 -2.749 RESID 76 (S): HA 4.102 4.102 4.116 -0.014 RESID 76 (S): C 176.466 176.466 176.566 -0.100 RESID 76 (S): CA 62.401 62.401 61.265 1.136 RESID 76 (S): CB 62.636 62.636 63.050 -0.414 RESID 76 (S): H 7.311 7.311 7.709 -0.398 RESID 77 (L): N 121.419 121.419 124.288 -2.869 RESID 77 (L): HA 4.062 4.062 4.002 0.060 RESID 77 (L): C 177.621 177.621 178.192 -0.571 RESID 77 (L): CA 56.628 56.628 57.820 -1.192 RESID 77 (L): CB 40.382 40.382 41.181 -0.799 RESID 77 (L): H 7.248 7.248 7.449 -0.201 RESID 78 (V): N 118.776 118.776 117.864 0.912 RESID 78 (V): HA 3.034 3.034 3.479 -0.445 RESID 78 (V): C 176.890 176.890 177.954 -1.064 RESID 78 (V): CA 67.097 67.097 65.754 1.343 RESID 78 (V): CB 30.270 30.270 30.021 0.249 RESID 78 (V): H 7.145 7.145 7.885 -0.740 RESID 79 (A): N 119.829 119.829 123.988 -4.159 RESID 79 (A): HA 3.863 3.863 3.977 -0.114 RESID 79 (A): C 179.511 179.511 179.718 -0.207 RESID 79 (A): CA 56.218 56.218 55.432 0.785 RESID 79 (A): CB 18.463 18.463 18.039 0.424 RESID 79 (A): H 8.040 8.040 7.542 0.498 RESID 80 (I): N 117.254 117.254 119.461 -2.207 RESID 80 (I): HA 3.635 3.635 3.670 -0.035 RESID 80 (I): C 178.887 178.887 178.092 0.795 RESID 80 (I): CA 65.287 65.287 64.220 1.067 RESID 80 (I): CB 38.870 38.870 37.321 1.549 RESID 80 (I): H 7.434 7.434 8.183 -0.749 RESID 81 (A): N 122.473 122.473 121.654 0.819 RESID 81 (A): HA 3.957 3.957 4.046 -0.089 RESID 81 (A): C 178.999 178.999 179.753 -0.754 RESID 81 (A): CA 54.892 54.892 54.947 -0.055 RESID 81 (A): CB 19.157 19.157 18.521 0.636 RESID 81 (A): H 8.528 8.528 8.157 0.371 RESID 82 (L): N 118.533 118.533 118.859 -0.326 RESID 82 (L): HA 4.089 4.089 4.020 0.069 RESID 82 (L): C 178.607 178.607 179.431 -0.824 RESID 82 (L): CA 57.813 57.813 57.546 0.267 RESID 82 (L): CB 42.664 42.664 41.669 0.995 RESID 82 (L): H 8.959 8.959 8.550 0.409 RESID 83 (K): N 117.856 117.856 120.421 -2.565 RESID 83 (K): HA 4.062 4.062 4.086 -0.024 RESID 83 (K): C 178.808 178.808 178.760 0.048 RESID 83 (K): CA 60.462 60.462 59.876 0.586 RESID 83 (K): CB 32.416 32.416 32.333 0.083 RESID 83 (K): H 7.848 7.848 8.490 -0.642 RESID 84 (A): N 120.485 120.485 119.672 0.813 RESID 84 (A): HA 4.266 4.266 4.124 0.142 RESID 84 (A): C 179.515 179.515 179.294 0.221 RESID 84 (A): CA 54.766 54.766 54.633 0.133 RESID 84 (A): CB 18.367 18.367 18.165 0.202 RESID 84 (A): H 7.672 7.672 8.324 -0.652 RESID 85 (A): N 120.214 120.214 121.976 -1.762 RESID 85 (A): HA 4.145 4.145 4.054 0.091 RESID 85 (A): C 179.546 179.546 178.654 0.892 RESID 85 (A): CA 54.454 54.454 55.122 -0.668 RESID 85 (A): CB 18.272 18.272 18.800 -0.528 RESID 85 (A): H 8.378 8.378 7.794 0.584 RESID 86 (H): N 116.570 116.570 116.948 -0.378 RESID 86 (H): HA 4.061 4.061 4.556 -0.495 RESID 86 (H): C 176.156 176.156 176.402 -0.246 RESID 86 (H): CA 58.740 58.740 58.161 0.579 RESID 86 (H): CB 30.666 30.666 30.541 0.125 RESID 86 (H): H 8.076 8.076 8.099 -0.023 RESID 87 (Y): N 118.553 118.553 121.057 -2.504 RESID 87 (Y): HA 4.260 4.260 4.221 0.039 RESID 87 (Y): C 176.610 176.610 175.709 0.901 RESID 87 (Y): CA 59.697 59.697 55.385 4.312 RESID 87 (Y): CB 38.323 38.323 37.025 1.298 RESID 87 (Y): H 7.894 7.894 7.682 0.212 RESID 88 (H): N 116.416 116.416 116.865 -0.449 RESID 88 (H): HA 4.557 4.557 4.411 0.146 RESID 88 (H): C 175.523 175.523 175.448 0.075 RESID 88 (H): CA 56.819 56.819 56.854 -0.035 RESID 88 (H): CB 29.863 29.863 27.532 2.331 RESID 88 (H): H 7.939 7.939 7.661 0.278 RESID 89 (T): N 111.235 111.235 114.458 -3.223 RESID 89 (T): HA 4.209 4.209 3.920 0.289 RESID 89 (T): C 174.416 174.416 174.872 -0.456 RESID 89 (T): CA 62.637 62.637 64.151 -1.514 RESID 89 (T): CB 69.854 69.854 69.369 0.485 RESID 89 (T): H 7.695 7.695 7.806 -0.111 RESID 90 (H): N 120.273 120.273 115.172 5.101 RESID 90 (H): HA 4.583 4.583 4.677 -0.094 RESID 90 (H): C 174.189 174.189 175.883 -1.694 RESID 90 (H): CA 56.108 56.108 56.615 -0.507 RESID 90 (H): CB 29.837 29.837 32.226 -2.389 RESID 90 (H): H 8.100 8.100 7.533 0.567 RESID 91 (K): N 122.167 122.167 119.252 2.915 RESID 91 (K): HA 4.224 4.224 4.087 0.137 RESID 91 (K): C 175.189 175.189 175.477 -0.288 RESID 91 (K): CA 56.221 56.221 59.417 -3.196 RESID 91 (K): CB 33.029 33.029 31.982 1.047 RESID 91 (K): H 8.024 8.024 8.472 -0.448 N HA C CA CB H RESID 3 (K): -1.003 ----- ----- 3.102 -1.367 1.231 RESID 6 (E): ----- 0.144 3.118 0.582 -0.153 ----- RESID 7 (H): 1.676 0.299 -0.518 0.428 -0.008 -0.242 RESID 8 (L): -4.121 0.045 -0.559 -0.137 -1.192 0.169 RESID 9 (E): -0.974 -0.295 -0.813 0.450 -0.171 0.189 RESID 10 (G): -2.278 ----- -0.139 -0.019 ----- 0.186 RESID 11 (I): -2.318 -0.141 -0.473 1.473 -0.680 -0.511 RESID 12 (V): -0.572 -0.105 0.238 0.033 0.058 -0.496 RESID 13 (N): -1.173 -0.148 0.921 0.234 -0.592 0.809 RESID 14 (I): 0.338 ----- -0.163 0.404 -0.479 0.014 RESID 15 (F): -1.425 ----- ----- 1.874 2.505 -0.450 RESID 16 (H): ----- -0.216 -1.178 -0.654 -0.694 ----- RESID 17 (Q): 1.257 ----- -0.831 -0.225 0.166 0.105 RESID 18 (Y): -3.276 ----- ----- 1.294 ----- -0.257 RESID 29 (S): ----- 0.105 -1.431 -0.524 1.441 ----- RESID 30 (K): -0.882 0.173 0.260 3.355 -2.164 0.928 RESID 31 (G): -2.535 ----- 1.440 -0.088 ----- 0.011 RESID 32 (E): -0.129 -0.170 0.298 1.469 2.172 -0.020 RESID 33 (L): -4.458 0.057 -0.047 -0.526 0.568 1.370 RESID 34 (K): -0.213 0.048 0.099 0.861 -0.156 0.288 RESID 35 (Q): -0.456 0.292 -2.116 0.702 -0.430 -0.158 RESID 36 (L): 0.068 -0.194 0.592 2.225 0.115 0.080 RESID 37 (L): -0.337 -0.217 -0.941 0.838 0.794 0.453 RESID 38 (T): -3.444 0.193 -0.021 -0.131 0.494 -0.617 RESID 39 (K): -1.382 0.075 0.773 -0.333 0.588 0.400 RESID 40 (E): -6.869 0.561 1.649 -0.542 -0.287 0.148 RESID 41 (L): -1.623 -0.334 -0.640 0.137 1.015 -0.296 RESID 42 (A): -5.184 0.132 0.741 0.252 0.972 -1.464 RESID 43 (N): 1.136 0.074 -0.051 0.952 0.689 0.615 RESID 44 (T): 0.176 -0.436 -0.697 1.853 -0.781 -0.093 RESID 45 (I): -2.588 0.092 0.232 -1.781 -1.065 0.064 RESID 46 (K): -3.337 -0.055 0.594 -0.338 0.340 -0.223 RESID 47 (N): -2.604 0.151 -0.537 -0.080 -0.092 -0.140 RESID 48 (I): -4.804 0.103 -1.403 -0.341 0.421 -0.427 RESID 49 (K): -0.828 -0.105 1.016 1.228 0.280 -0.447 RESID 50 (D): -1.452 -0.186 0.606 -0.321 -1.017 -0.321 RESID 51 (K): -1.943 -0.016 -0.389 0.214 0.521 -0.385 RESID 52 (A): -1.736 0.044 0.737 -0.109 0.648 0.122 RESID 53 (V): -0.335 0.159 -0.047 -0.579 -0.155 0.259 RESID 54 (I): -1.883 -0.033 0.109 -1.379 -0.771 -1.065 RESID 55 (D): -2.064 -0.049 0.374 -0.157 -0.634 -0.333 RESID 56 (E): 0.413 0.126 0.468 0.255 -0.017 -0.170 RESID 57 (I): 0.838 0.020 0.436 0.273 -0.371 0.514 RESID 58 (F): -1.579 -0.371 -1.116 1.422 0.492 -0.040 RESID 59 (Q): -0.541 0.077 0.729 0.650 0.408 -0.496 RESID 60 (G): -1.160 ----- 0.115 0.446 ----- 0.422 RESID 61 (L): -1.974 0.023 1.248 -0.206 1.777 0.210 RESID 62 (D): -3.302 0.244 1.209 -0.216 -1.003 -0.661 RESID 63 (A): 2.819 0.006 0.032 0.688 0.077 -0.409 RESID 64 (N): -5.544 0.270 -1.478 -2.040 -1.762 -0.195 RESID 65 (Q): -0.276 -0.148 0.395 0.311 0.373 -0.548 RESID 66 (D): -1.082 -0.021 2.181 -1.126 -0.821 0.309 RESID 67 (E): -3.068 -0.417 0.709 0.622 -1.437 1.938 RESID 68 (Q): -0.920 -0.108 -0.152 -0.016 -0.029 -0.458 RESID 69 (V): 0.649 ----- 1.779 -0.953 0.438 1.634 RESID 70 (D): 0.964 0.112 -1.886 -0.644 -4.073 1.111 RESID 71 (F): -0.892 -0.571 -1.309 0.812 -0.369 0.067 RESID 72 (Q): -4.416 -0.373 2.124 -0.177 -0.787 -0.916 RESID 73 (E): 1.380 -0.064 0.389 0.040 0.975 -0.002 RESID 74 (F): -1.029 -0.345 -0.270 -0.063 0.621 0.055 RESID 75 (I): -0.356 -0.579 -0.300 0.861 -1.034 -0.104 RESID 76 (S): -2.749 -0.014 -0.100 1.136 -0.414 -0.398 RESID 77 (L): -2.869 0.060 -0.571 -1.192 -0.799 -0.201 RESID 78 (V): 0.912 -0.445 -1.064 1.343 0.249 -0.740 RESID 79 (A): -4.159 -0.114 -0.207 0.785 0.424 0.498 RESID 80 (I): -2.207 -0.035 0.795 1.067 1.549 -0.749 RESID 81 (A): 0.819 -0.089 -0.754 -0.055 0.636 0.371 RESID 82 (L): -0.326 0.069 -0.824 0.267 0.995 0.409 RESID 83 (K): -2.565 -0.024 0.048 0.586 0.083 -0.642 RESID 84 (A): 0.813 0.142 0.221 0.133 0.202 -0.652 RESID 85 (A): -1.762 0.091 0.892 -0.668 -0.528 0.584 RESID 86 (H): -0.378 -0.495 -0.246 0.579 0.125 -0.023 RESID 87 (Y): -2.504 0.039 0.901 4.312 1.298 0.212 RESID 88 (H): -0.449 0.146 0.075 -0.035 2.331 0.278 RESID 89 (T): -3.223 0.289 -0.456 -1.514 0.485 -0.111 RESID 90 (H): 5.101 -0.094 -1.694 -0.507 -2.389 0.567 RESID 91 (K): 2.915 0.137 -0.288 -3.196 1.047 -0.448 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 74 Average Difference: 1.288 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 75 Average Difference: 0.037 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 75 Average Difference: -0.054 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 78 Average Difference: -0.241 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 74 Average Difference: 0.046 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 74 Average Difference: -0.010 +/- 0.592 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.372 0.193 RESID 2 (T): C 174.673 174.673 175.765 -1.092 RESID 2 (T): CA 61.576 61.576 63.472 -1.896 RESID 2 (T): CB 66.138 66.138 69.043 -2.905 RESID 3 (K): N 120.222 120.222 120.534 -0.312 RESID 3 (K): CA 58.521 58.521 55.604 2.917 RESID 3 (K): CB 31.690 31.690 31.670 0.020 RESID 3 (K): H 9.200 9.200 7.836 1.364 RESID 6 (E): HA 4.104 4.104 3.970 0.134 RESID 6 (E): C 180.470 180.470 177.963 2.507 RESID 6 (E): CA 59.835 59.835 59.306 0.529 RESID 6 (E): CB 29.651 29.651 29.710 -0.059 RESID 7 (H): N 119.058 119.058 117.075 1.983 RESID 7 (H): HA 4.790 4.790 4.422 0.368 RESID 7 (H): C 177.658 177.658 178.239 -0.581 RESID 7 (H): CA 59.706 59.706 58.613 1.093 RESID 7 (H): CB 29.933 29.933 30.259 -0.326 RESID 7 (H): H 7.849 7.849 7.701 0.148 RESID 8 (L): N 117.004 117.004 120.126 -3.122 RESID 8 (L): HA 4.082 4.082 4.038 0.044 RESID 8 (L): C 178.343 178.343 179.157 -0.814 RESID 8 (L): CA 58.328 58.328 58.166 0.162 RESID 8 (L): CB 40.708 40.708 41.940 -1.232 RESID 8 (L): H 8.193 8.193 8.129 0.064 RESID 9 (E): N 117.814 117.814 118.528 -0.714 RESID 9 (E): HA 3.830 3.830 4.169 -0.339 RESID 9 (E): C 178.601 178.601 179.287 -0.686 RESID 9 (E): CA 59.424 59.424 59.099 0.325 RESID 9 (E): CB 29.311 29.311 29.459 -0.148 RESID 9 (E): H 8.360 8.360 8.631 -0.271 RESID 10 (G): N 106.127 106.127 108.212 -2.085 RESID 10 (G): C 175.996 175.996 176.416 -0.420 RESID 10 (G): CA 46.933 46.933 47.016 -0.083 RESID 10 (G): H 7.946 7.946 7.694 0.252 RESID 11 (I): N 120.980 120.980 122.723 -1.743 RESID 11 (I): HA 3.649 3.649 3.806 -0.157 RESID 11 (I): C 177.411 177.411 177.846 -0.435 RESID 11 (I): CA 66.602 66.602 65.142 1.460 RESID 11 (I): CB 37.470 37.470 38.100 -0.630 RESID 11 (I): H 7.627 7.627 7.692 -0.065 RESID 12 (V): N 119.322 119.322 119.607 -0.285 RESID 12 (V): HA 3.536 3.536 3.728 -0.192 RESID 12 (V): C 178.052 178.052 178.040 0.012 RESID 12 (V): CA 67.433 67.433 66.373 1.060 RESID 12 (V): CB 31.442 31.442 30.748 0.694 RESID 12 (V): H 7.785 7.785 7.924 -0.139 RESID 13 (N): N 117.258 117.258 118.983 -1.725 RESID 13 (N): HA 4.636 4.636 4.530 0.106 RESID 13 (N): C 178.709 178.709 177.772 0.937 RESID 13 (N): CA 56.426 56.426 56.546 -0.120 RESID 13 (N): CB 38.158 38.158 38.812 -0.654 RESID 13 (N): H 8.801 8.801 8.226 0.575 RESID 14 (I): N 121.397 121.397 119.443 1.954 RESID 14 (I): C 177.379 177.379 177.670 -0.291 RESID 14 (I): CA 65.162 65.162 62.671 2.491 RESID 14 (I): CB 37.368 37.368 36.417 0.951 RESID 14 (I): H 8.354 8.354 7.760 0.594 RESID 15 (F): N 119.519 119.519 121.757 -2.238 RESID 15 (F): CA 63.141 63.141 62.095 1.046 RESID 15 (F): CB 40.761 40.761 38.831 1.930 RESID 15 (F): H 8.217 8.217 7.932 0.285 RESID 16 (H): HA 4.381 4.381 4.091 0.290 RESID 16 (H): C 176.628 176.628 176.579 0.049 RESID 16 (H): CA 57.904 57.904 58.826 -0.922 RESID 16 (H): CB 29.175 29.175 30.311 -1.136 RESID 17 (Q): N 118.990 118.990 119.405 -0.415 RESID 17 (Q): C 177.654 177.654 178.295 -0.641 RESID 17 (Q): CA 58.554 58.554 58.213 0.341 RESID 17 (Q): CB 28.563 28.563 28.036 0.527 RESID 17 (Q): H 8.271 8.271 7.554 0.717 RESID 18 (Y): N 113.437 113.437 115.153 -1.716 RESID 18 (Y): CA 60.686 60.686 58.480 2.206 RESID 18 (Y): H 7.295 7.295 7.425 -0.130 RESID 29 (S): HA 4.784 4.784 5.126 -0.342 RESID 29 (S): C 174.623 174.623 175.471 -0.848 RESID 29 (S): CA 57.281 57.281 56.949 0.332 RESID 29 (S): CB 65.512 65.512 65.068 0.444 RESID 30 (K): N 121.648 121.648 121.732 -0.084 RESID 30 (K): HA 3.474 3.474 3.680 -0.206 RESID 30 (K): C 178.587 178.587 178.330 0.257 RESID 30 (K): CA 61.548 61.548 58.722 2.826 RESID 30 (K): CB 29.092 29.092 31.337 -2.245 RESID 30 (K): H 9.160 9.160 8.713 0.447 RESID 31 (G): N 104.707 104.707 106.835 -2.128 RESID 31 (G): C 177.299 177.299 176.214 1.085 RESID 31 (G): CA 47.077 47.077 47.065 0.012 RESID 31 (G): H 8.384 8.384 8.040 0.344 RESID 32 (E): N 121.690 121.690 121.704 -0.014 RESID 32 (E): HA 4.134 4.134 3.963 0.171 RESID 32 (E): C 178.989 178.989 178.247 0.742 RESID 32 (E): CA 59.293 59.293 58.338 0.955 RESID 32 (E): CB 31.281 31.281 29.044 2.237 RESID 32 (E): H 7.600 7.600 7.977 -0.377 RESID 33 (L): N 118.564 118.564 121.472 -2.908 RESID 33 (L): HA 4.100 4.100 3.886 0.214 RESID 33 (L): C 178.219 178.219 178.188 0.031 RESID 33 (L): CA 57.834 57.834 57.903 -0.069 RESID 33 (L): CB 42.489 42.489 42.026 0.462 RESID 33 (L): H 8.849 8.849 7.783 1.066 RESID 34 (K): N 118.827 118.827 119.206 -0.379 RESID 34 (K): HA 3.793 3.793 3.748 0.045 RESID 34 (K): C 179.113 179.113 178.829 0.284 RESID 34 (K): CA 60.922 60.922 59.984 0.938 RESID 34 (K): CB 32.022 32.022 32.063 -0.041 RESID 34 (K): H 8.692 8.692 8.379 0.313 RESID 35 (Q): N 118.707 118.707 120.083 -1.376 RESID 35 (Q): HA 4.222 4.222 3.954 0.268 RESID 35 (Q): C 176.213 176.213 178.273 -2.060 RESID 35 (Q): CA 59.489 59.489 58.904 0.585 RESID 35 (Q): CB 28.259 28.259 28.522 -0.263 RESID 35 (Q): H 7.641 7.641 7.816 -0.175 RESID 36 (L): N 120.554 120.554 120.449 0.105 RESID 36 (L): HA 2.783 2.783 3.971 -1.188 RESID 36 (L): C 179.360 179.360 178.979 0.381 RESID 36 (L): CA 59.798 59.798 57.941 1.857 RESID 36 (L): CB 41.857 41.857 42.067 -0.210 RESID 36 (L): H 7.820 7.820 7.648 0.172 RESID 37 (L): N 117.542 117.542 117.957 -0.415 RESID 37 (L): HA 3.689 3.689 3.904 -0.215 RESID 37 (L): C 178.394 178.394 179.435 -1.041 RESID 37 (L): CA 58.947 58.947 58.155 0.792 RESID 37 (L): CB 42.436 42.436 41.614 0.822 RESID 37 (L): H 9.069 9.069 8.669 0.400 RESID 38 (T): N 107.117 107.117 110.321 -3.204 RESID 38 (T): HA 4.177 4.177 4.148 0.029 RESID 38 (T): C 176.080 176.080 176.191 -0.111 RESID 38 (T): CA 65.578 65.578 65.323 0.255 RESID 38 (T): CB 69.186 69.186 68.655 0.531 RESID 38 (T): H 7.831 7.831 8.537 -0.706 RESID 39 (K): N 116.737 116.737 119.226 -2.489 RESID 39 (K): HA 4.427 4.427 4.381 0.046 RESID 39 (K): C 179.005 179.005 177.986 1.019 RESID 39 (K): CA 57.525 57.525 57.767 -0.242 RESID 39 (K): CB 33.416 33.416 33.504 -0.088 RESID 39 (K): H 8.061 8.061 7.711 0.350 RESID 40 (E): N 111.150 111.150 118.690 -7.540 RESID 40 (E): HA 5.037 5.037 4.447 0.590 RESID 40 (E): C 179.085 179.085 177.615 1.470 RESID 40 (E): CA 56.655 56.655 57.910 -1.255 RESID 40 (E): CB 30.830 30.830 31.384 -0.554 RESID 40 (E): H 8.423 8.423 8.362 0.061 RESID 41 (L): N 118.592 118.592 119.997 -1.405 RESID 41 (L): HA 4.375 4.375 4.702 -0.327 RESID 41 (L): C 177.414 177.414 178.048 -0.634 RESID 41 (L): CA 53.872 53.872 53.809 0.063 RESID 41 (L): CB 42.637 42.637 41.669 0.968 RESID 41 (L): H 7.588 7.588 8.055 -0.467 RESID 42 (A): N 119.305 119.305 124.318 -5.013 RESID 42 (A): HA 4.038 4.038 3.966 0.072 RESID 42 (A): C 177.989 177.989 177.519 0.470 RESID 42 (A): CA 55.064 55.064 54.669 0.395 RESID 42 (A): CB 19.532 19.532 18.637 0.895 RESID 42 (A): H 6.796 6.796 8.238 -1.442 RESID 43 (N): N 113.067 113.067 112.675 0.392 RESID 43 (N): HA 4.888 4.888 4.910 -0.022 RESID 43 (N): C 175.178 175.178 174.650 0.528 RESID 43 (N): CA 53.222 53.222 52.710 0.512 RESID 43 (N): CB 39.279 39.279 38.720 0.559 RESID 43 (N): H 9.156 9.156 8.328 0.828 RESID 44 (T): N 115.195 115.195 114.837 0.358 RESID 44 (T): HA 4.147 4.147 4.516 -0.369 RESID 44 (T): C 173.309 173.309 173.832 -0.523 RESID 44 (T): CA 65.449 65.449 63.644 1.805 RESID 44 (T): CB 70.265 70.265 70.525 -0.260 RESID 44 (T): H 7.744 7.744 8.082 -0.338 RESID 45 (I): N 120.137 120.137 122.433 -2.296 RESID 45 (I): HA 4.218 4.218 4.553 -0.335 RESID 45 (I): C 175.119 175.119 175.255 -0.136 RESID 45 (I): CA 59.388 59.388 60.780 -1.392 RESID 45 (I): CB 37.743 37.743 39.194 -1.451 RESID 45 (I): H 7.406 7.406 7.422 -0.016 RESID 46 (K): N 125.269 125.269 127.524 -2.255 RESID 46 (K): HA 4.106 4.106 4.148 -0.042 RESID 46 (K): C 176.721 176.721 176.467 0.254 RESID 46 (K): CA 57.389 57.389 57.558 -0.169 RESID 46 (K): CB 32.862 32.862 32.602 0.260 RESID 46 (K): H 8.269 8.269 8.205 0.064 RESID 47 (N): N 114.847 114.847 117.223 -2.376 RESID 47 (N): HA 4.559 4.559 4.376 0.183 RESID 47 (N): C 175.329 175.329 175.906 -0.577 RESID 47 (N): CA 54.228 54.228 54.707 -0.479 RESID 47 (N): CB 37.152 37.152 37.633 -0.481 RESID 47 (N): H 8.657 8.657 8.966 -0.309 RESID 48 (I): N 112.663 112.663 117.505 -4.842 RESID 48 (I): HA 3.890 3.890 3.794 0.096 RESID 48 (I): C 174.089 174.089 175.415 -1.326 RESID 48 (I): CA 61.354 61.354 61.682 -0.328 RESID 48 (I): CB 38.299 38.299 37.845 0.454 RESID 48 (I): H 7.080 7.080 7.537 -0.457 RESID 49 (K): N 114.781 114.781 115.540 -0.759 RESID 49 (K): HA 4.176 4.176 4.269 -0.093 RESID 49 (K): C 176.784 176.784 175.758 1.026 RESID 49 (K): CA 56.874 56.874 55.601 1.273 RESID 49 (K): CB 32.225 32.225 32.126 0.099 RESID 49 (K): H 7.637 7.637 8.155 -0.517 RESID 50 (D): N 120.943 120.943 122.471 -1.528 RESID 50 (D): HA 4.587 4.587 4.671 -0.084 RESID 50 (D): C 176.654 176.654 176.506 0.148 RESID 50 (D): CA 54.057 54.057 55.022 -0.965 RESID 50 (D): CB 41.804 41.804 42.050 -0.246 RESID 50 (D): H 7.822 7.822 8.270 -0.448 RESID 51 (K): N 125.872 125.872 127.047 -1.175 RESID 51 (K): HA 3.906 3.906 3.956 -0.050 RESID 51 (K): C 177.317 177.317 177.757 -0.440 RESID 51 (K): CA 59.535 59.535 59.141 0.394 RESID 51 (K): CB 32.695 32.695 32.284 0.411 RESID 51 (K): H 8.537 8.537 8.897 -0.360 RESID 52 (A): N 119.034 119.034 120.834 -1.800 RESID 52 (A): HA 4.217 4.217 4.136 0.081 RESID 52 (A): C 180.462 180.462 179.186 1.276 RESID 52 (A): CA 54.727 54.727 54.941 -0.214 RESID 52 (A): CB 18.621 18.621 18.016 0.605 RESID 52 (A): H 8.494 8.494 8.425 0.069 RESID 53 (V): N 119.033 119.033 119.745 -0.712 RESID 53 (V): HA 3.765 3.765 3.797 -0.032 RESID 53 (V): C 178.089 178.089 178.202 -0.113 RESID 53 (V): CA 65.786 65.786 65.658 0.128 RESID 53 (V): CB 31.838 31.838 31.477 0.361 RESID 53 (V): H 7.426 7.426 7.184 0.242 RESID 54 (I): N 118.447 118.447 120.829 -2.382 RESID 54 (I): HA 3.560 3.560 3.601 -0.041 RESID 54 (I): C 177.675 177.675 177.634 0.041 RESID 54 (I): CA 64.200 64.200 66.035 -1.835 RESID 54 (I): CB 36.602 36.602 37.384 -0.782 RESID 54 (I): H 7.529 7.529 8.626 -1.097 RESID 55 (D): N 118.421 118.421 120.121 -1.700 RESID 55 (D): HA 4.319 4.319 4.447 -0.128 RESID 55 (D): C 178.704 178.704 178.630 0.074 RESID 55 (D): CA 58.095 58.095 58.417 -0.322 RESID 55 (D): CB 40.211 40.211 40.856 -0.645 RESID 55 (D): H 8.117 8.117 8.489 -0.372 RESID 56 (E): N 119.992 119.992 119.529 0.463 RESID 56 (E): HA 4.079 4.079 4.042 0.037 RESID 56 (E): C 179.945 179.945 179.442 0.503 RESID 56 (E): CA 59.549 59.549 59.445 0.104 RESID 56 (E): CB 29.686 29.686 29.508 0.178 RESID 56 (E): H 7.818 7.818 7.896 -0.078 RESID 57 (I): N 120.599 120.599 119.761 0.838 RESID 57 (I): HA 3.754 3.754 3.712 0.042 RESID 57 (I): C 178.258 178.258 178.012 0.246 RESID 57 (I): CA 65.137 65.137 64.972 0.164 RESID 57 (I): CB 37.785 37.785 38.088 -0.303 RESID 57 (I): H 8.473 8.473 7.579 0.894 RESID 58 (F): N 119.247 119.247 120.686 -1.439 RESID 58 (F): HA 3.672 3.672 3.994 -0.322 RESID 58 (F): C 176.228 176.228 177.473 -1.245 RESID 58 (F): CA 63.297 63.297 62.200 1.097 RESID 58 (F): CB 39.522 39.522 39.100 0.422 RESID 58 (F): H 8.743 8.743 8.808 -0.065 RESID 59 (Q): N 114.777 114.777 117.126 -2.349 RESID 59 (Q): HA 3.978 3.978 3.918 0.060 RESID 59 (Q): C 178.635 178.635 178.317 0.318 RESID 59 (Q): CA 58.663 58.663 58.557 0.106 RESID 59 (Q): CB 28.556 28.556 28.306 0.250 RESID 59 (Q): H 8.242 8.242 8.663 -0.421 RESID 60 (G): N 104.007 104.007 105.676 -1.669 RESID 60 (G): C 175.522 175.522 175.721 -0.199 RESID 60 (G): CA 46.312 46.312 46.346 -0.034 RESID 60 (G): H 7.868 7.868 7.329 0.539 RESID 61 (L): N 117.402 117.402 117.826 -0.424 RESID 61 (L): HA 4.281 4.281 4.361 -0.080 RESID 61 (L): C 179.073 179.073 177.415 1.658 RESID 61 (L): CA 55.473 55.473 55.519 -0.046 RESID 61 (L): CB 44.132 44.132 42.492 1.640 RESID 61 (L): H 7.740 7.740 7.416 0.324 RESID 62 (D): N 116.375 116.375 119.686 -3.311 RESID 62 (D): HA 4.548 4.548 4.373 0.175 RESID 62 (D): C 176.881 176.881 175.728 1.153 RESID 62 (D): CA 53.110 53.110 52.782 0.328 RESID 62 (D): CB 38.335 38.335 39.457 -1.122 RESID 62 (D): H 7.547 7.547 8.311 -0.764 RESID 63 (A): N 129.968 129.968 125.994 3.974 RESID 63 (A): HA 4.136 4.136 4.160 -0.024 RESID 63 (A): C 178.577 178.577 178.188 0.389 RESID 63 (A): CA 54.557 54.557 53.905 0.652 RESID 63 (A): CB 19.137 19.137 19.067 0.070 RESID 63 (A): H 8.109 8.109 7.954 0.155 RESID 64 (N): N 111.009 111.009 115.047 -4.038 RESID 64 (N): HA 4.753 4.753 4.651 0.102 RESID 64 (N): C 174.635 174.635 174.465 0.170 RESID 64 (N): CA 51.656 51.656 52.693 -1.037 RESID 64 (N): CB 36.949 36.949 38.950 -2.001 RESID 64 (N): H 7.812 7.812 8.100 -0.288 RESID 65 (Q): N 113.778 113.778 116.004 -2.226 RESID 65 (Q): HA 4.004 4.004 4.197 -0.193 RESID 65 (Q): C 175.030 175.030 174.864 0.166 RESID 65 (Q): CA 57.411 57.411 56.742 0.669 RESID 65 (Q): CB 26.515 26.515 26.222 0.293 RESID 65 (Q): H 7.713 7.713 7.619 0.094 RESID 66 (D): N 117.958 117.958 120.143 -2.185 RESID 66 (D): HA 4.830 4.830 4.687 0.143 RESID 66 (D): C 177.234 177.234 176.649 0.585 RESID 66 (D): CA 52.870 52.870 54.204 -1.334 RESID 66 (D): CB 40.725 40.725 41.849 -1.124 RESID 66 (D): H 8.491 8.491 8.536 -0.045 RESID 67 (E): N 115.206 115.206 114.644 0.562 RESID 67 (E): HA 3.820 3.820 4.328 -0.508 RESID 67 (E): C 174.986 174.986 174.565 0.421 RESID 67 (E): CA 58.201 58.201 57.914 0.287 RESID 67 (E): CB 27.039 27.039 27.668 -0.629 RESID 67 (E): H 10.173 10.173 8.563 1.610 RESID 68 (Q): N 114.196 114.196 116.267 -2.071 RESID 68 (Q): HA 5.125 5.125 4.938 0.187 RESID 68 (Q): C 174.434 174.434 175.151 -0.717 RESID 68 (Q): CA 53.899 53.899 54.704 -0.805 RESID 68 (Q): CB 32.178 32.178 32.347 -0.169 RESID 68 (Q): H 7.995 7.995 7.642 0.353 RESID 69 (V): N 125.989 125.989 126.324 -0.335 RESID 69 (V): C 176.103 176.103 175.304 0.799 RESID 69 (V): CA 61.147 61.147 63.028 -1.881 RESID 69 (V): CB 33.276 33.276 32.139 1.137 RESID 69 (V): H 10.127 10.127 8.947 1.179 RESID 70 (D): N 128.294 128.294 127.189 1.105 RESID 70 (D): HA 4.892 4.892 4.343 0.549 RESID 70 (D): C 175.093 175.093 177.621 -2.528 RESID 70 (D): CA 52.619 52.619 53.242 -0.623 RESID 70 (D): CB 39.240 39.240 43.082 -3.842 RESID 70 (D): H 8.923 8.923 8.048 0.875 RESID 71 (F): N 117.642 117.642 119.806 -2.164 RESID 71 (F): HA 3.190 3.190 3.976 -0.786 RESID 71 (F): C 176.226 176.226 177.693 -1.467 RESID 71 (F): CA 63.056 63.056 60.794 2.262 RESID 71 (F): CB 38.714 38.714 38.537 0.177 RESID 71 (F): H 9.164 9.164 7.680 1.484 RESID 72 (Q): N 114.740 114.740 118.886 -4.146 RESID 72 (Q): HA 3.699 3.699 4.076 -0.377 RESID 72 (Q): C 179.845 179.845 178.067 1.778 RESID 72 (Q): CA 59.465 59.465 59.678 -0.213 RESID 72 (Q): CB 27.756 27.756 28.741 -0.985 RESID 72 (Q): H 7.792 7.792 8.705 -0.913 RESID 73 (E): N 120.553 120.553 120.245 0.308 RESID 73 (E): HA 4.045 4.045 4.129 -0.084 RESID 73 (E): C 179.372 179.372 179.351 0.021 RESID 73 (E): CA 58.743 58.743 58.394 0.349 RESID 73 (E): CB 29.922 29.922 29.056 0.866 RESID 73 (E): H 8.583 8.583 8.210 0.373 RESID 74 (F): N 120.120 120.120 122.011 -1.891 RESID 74 (F): HA 3.900 3.900 4.411 -0.511 RESID 74 (F): C 176.640 176.640 177.055 -0.415 RESID 74 (F): CA 60.448 60.448 61.330 -0.882 RESID 74 (F): CB 39.429 39.429 39.357 0.072 RESID 74 (F): H 8.711 8.711 8.901 -0.190 RESID 75 (I): N 120.081 120.081 120.051 0.030 RESID 75 (I): HA 2.919 2.919 3.590 -0.671 RESID 75 (I): C 177.055 177.055 177.295 -0.240 RESID 75 (I): CA 65.937 65.937 65.126 0.811 RESID 75 (I): CB 36.768 36.768 37.836 -1.068 RESID 75 (I): H 7.569 7.569 7.799 -0.230 RESID 76 (S): N 112.918 112.918 115.682 -2.764 RESID 76 (S): HA 4.102 4.102 4.177 -0.075 RESID 76 (S): C 176.466 176.466 176.361 0.105 RESID 76 (S): CA 62.401 62.401 61.399 1.002 RESID 76 (S): CB 62.636 62.636 62.497 0.139 RESID 76 (S): H 7.311 7.311 7.843 -0.532 RESID 77 (L): N 121.419 121.419 123.425 -2.006 RESID 77 (L): HA 4.062 4.062 4.086 -0.024 RESID 77 (L): C 177.621 177.621 177.946 -0.325 RESID 77 (L): CA 56.628 56.628 57.930 -1.302 RESID 77 (L): CB 40.382 40.382 41.236 -0.854 RESID 77 (L): H 7.248 7.248 7.616 -0.368 RESID 78 (V): N 118.776 118.776 117.956 0.820 RESID 78 (V): HA 3.034 3.034 3.547 -0.513 RESID 78 (V): C 176.890 176.890 177.971 -1.081 RESID 78 (V): CA 67.097 67.097 65.776 1.321 RESID 78 (V): CB 30.270 30.270 30.092 0.178 RESID 78 (V): H 7.145 7.145 7.571 -0.426 RESID 79 (A): N 119.829 119.829 123.994 -4.165 RESID 79 (A): HA 3.863 3.863 3.973 -0.110 RESID 79 (A): C 179.511 179.511 179.812 -0.301 RESID 79 (A): CA 56.218 56.218 55.462 0.756 RESID 79 (A): CB 18.463 18.463 18.061 0.402 RESID 79 (A): H 8.040 8.040 7.739 0.301 RESID 80 (I): N 117.254 117.254 119.180 -1.926 RESID 80 (I): HA 3.635 3.635 3.713 -0.078 RESID 80 (I): C 178.887 178.887 178.265 0.622 RESID 80 (I): CA 65.287 65.287 63.838 1.449 RESID 80 (I): CB 38.870 38.870 37.280 1.590 RESID 80 (I): H 7.434 7.434 8.148 -0.714 RESID 81 (A): N 122.473 122.473 122.067 0.406 RESID 81 (A): HA 3.957 3.957 4.071 -0.114 RESID 81 (A): C 178.999 178.999 179.781 -0.782 RESID 81 (A): CA 54.892 54.892 54.959 -0.067 RESID 81 (A): CB 19.157 19.157 18.569 0.588 RESID 81 (A): H 8.528 8.528 7.736 0.792 RESID 82 (L): N 118.533 118.533 118.923 -0.390 RESID 82 (L): HA 4.089 4.089 3.957 0.132 RESID 82 (L): C 178.607 178.607 179.176 -0.569 RESID 82 (L): CA 57.813 57.813 57.847 -0.034 RESID 82 (L): CB 42.664 42.664 41.681 0.983 RESID 82 (L): H 8.959 8.959 8.654 0.305 RESID 83 (K): N 117.856 117.856 117.605 0.251 RESID 83 (K): HA 4.062 4.062 4.171 -0.109 RESID 83 (K): C 178.808 178.808 177.944 0.864 RESID 83 (K): CA 60.462 60.462 58.885 1.577 RESID 83 (K): CB 32.416 32.416 32.536 -0.120 RESID 83 (K): H 7.848 7.848 8.245 -0.397 RESID 84 (A): N 120.485 120.485 119.651 0.834 RESID 84 (A): HA 4.266 4.266 4.351 -0.085 RESID 84 (A): C 179.515 179.515 178.572 0.943 RESID 84 (A): CA 54.766 54.766 54.031 0.735 RESID 84 (A): CB 18.367 18.367 18.796 -0.429 RESID 84 (A): H 7.672 7.672 7.621 0.051 RESID 85 (A): N 120.214 120.214 121.122 -0.908 RESID 85 (A): HA 4.145 4.145 4.148 -0.003 RESID 85 (A): C 179.546 179.546 178.763 0.783 RESID 85 (A): CA 54.454 54.454 54.755 -0.302 RESID 85 (A): CB 18.272 18.272 19.425 -1.153 RESID 85 (A): H 8.378 8.378 7.529 0.849 RESID 86 (H): N 116.570 116.570 118.870 -2.300 RESID 86 (H): HA 4.061 4.061 4.526 -0.465 RESID 86 (H): C 176.156 176.156 176.540 -0.384 RESID 86 (H): CA 58.740 58.740 59.553 -0.813 RESID 86 (H): CB 30.666 30.666 30.717 -0.051 RESID 86 (H): H 8.076 8.076 8.451 -0.375 RESID 87 (Y): N 118.553 118.553 119.526 -0.973 RESID 87 (Y): HA 4.260 4.260 4.368 -0.108 RESID 87 (Y): C 176.610 176.610 176.057 0.553 RESID 87 (Y): CA 59.697 59.697 57.031 2.666 RESID 87 (Y): CB 38.323 38.323 37.602 0.722 RESID 87 (Y): H 7.894 7.894 8.545 -0.651 RESID 88 (H): N 116.416 116.416 115.829 0.587 RESID 88 (H): HA 4.557 4.557 4.325 0.232 RESID 88 (H): C 175.523 175.523 175.099 0.424 RESID 88 (H): CA 56.819 56.819 57.089 -0.270 RESID 88 (H): CB 29.863 29.863 27.826 2.037 RESID 88 (H): H 7.939 7.939 8.177 -0.238 RESID 89 (T): N 111.235 111.235 113.930 -2.695 RESID 89 (T): HA 4.209 4.209 3.942 0.267 RESID 89 (T): C 174.416 174.416 175.145 -0.729 RESID 89 (T): CA 62.637 62.637 64.238 -1.601 RESID 89 (T): CB 69.854 69.854 69.110 0.744 RESID 89 (T): H 7.695 7.695 7.716 -0.021 RESID 90 (H): N 120.273 120.273 117.156 3.117 RESID 90 (H): HA 4.583 4.583 4.761 -0.178 RESID 90 (H): C 174.189 174.189 173.981 0.208 RESID 90 (H): CA 56.108 56.108 56.268 -0.160 RESID 90 (H): CB 29.837 29.837 31.014 -1.177 RESID 90 (H): H 8.100 8.100 7.664 0.436 RESID 91 (K): N 122.167 122.167 118.532 3.635 RESID 91 (K): HA 4.224 4.224 4.669 -0.445 RESID 91 (K): C 175.189 175.189 175.905 -0.716 RESID 91 (K): CA 56.221 56.221 56.201 0.020 RESID 91 (K): CB 33.029 33.029 33.213 -0.184 RESID 91 (K): H 8.024 8.024 8.470 -0.446 N HA C CA CB H RESID 3 (K): -0.312 ----- ----- 2.917 0.020 1.364 RESID 6 (E): ----- 0.134 2.507 0.529 -0.059 ----- RESID 7 (H): 1.983 0.368 -0.581 1.093 -0.326 0.148 RESID 8 (L): -3.122 0.044 -0.814 0.162 -1.232 0.064 RESID 9 (E): -0.714 -0.339 -0.686 0.325 -0.148 -0.271 RESID 10 (G): -2.085 ----- -0.420 -0.083 ----- 0.252 RESID 11 (I): -1.743 -0.157 -0.435 1.460 -0.630 -0.065 RESID 12 (V): -0.285 -0.192 0.012 1.060 0.694 -0.139 RESID 13 (N): -1.725 0.106 0.937 -0.120 -0.654 0.575 RESID 14 (I): 1.954 ----- -0.291 2.491 0.951 0.594 RESID 15 (F): -2.238 ----- ----- 1.046 1.930 0.285 RESID 16 (H): ----- 0.290 0.049 -0.922 -1.136 ----- RESID 17 (Q): -0.415 ----- -0.641 0.341 0.527 0.717 RESID 18 (Y): -1.716 ----- ----- 2.206 ----- -0.130 RESID 29 (S): ----- -0.342 -0.848 0.332 0.444 ----- RESID 30 (K): -0.084 -0.206 0.257 2.826 -2.245 0.447 RESID 31 (G): -2.128 ----- 1.085 0.012 ----- 0.344 RESID 32 (E): -0.014 0.171 0.742 0.955 2.237 -0.377 RESID 33 (L): -2.908 0.214 0.031 -0.069 0.462 1.066 RESID 34 (K): -0.379 0.045 0.284 0.938 -0.041 0.313 RESID 35 (Q): -1.376 0.268 -2.060 0.585 -0.263 -0.175 RESID 36 (L): 0.105 -1.188 0.381 1.857 -0.210 0.172 RESID 37 (L): -0.415 -0.215 -1.041 0.792 0.822 0.400 RESID 38 (T): -3.204 0.029 -0.111 0.255 0.531 -0.706 RESID 39 (K): -2.489 0.046 1.019 -0.242 -0.088 0.350 RESID 40 (E): -7.540 0.590 1.470 -1.255 -0.554 0.061 RESID 41 (L): -1.405 -0.327 -0.634 0.063 0.968 -0.467 RESID 42 (A): -5.013 0.072 0.470 0.395 0.895 -1.442 RESID 43 (N): 0.392 -0.022 0.528 0.512 0.559 0.828 RESID 44 (T): 0.358 -0.369 -0.523 1.805 -0.260 -0.338 RESID 45 (I): -2.296 -0.335 -0.136 -1.392 -1.451 -0.016 RESID 46 (K): -2.255 -0.042 0.254 -0.169 0.260 0.064 RESID 47 (N): -2.376 0.183 -0.577 -0.479 -0.481 -0.309 RESID 48 (I): -4.842 0.096 -1.326 -0.328 0.454 -0.457 RESID 49 (K): -0.759 -0.093 1.026 1.273 0.099 -0.517 RESID 50 (D): -1.528 -0.084 0.148 -0.965 -0.246 -0.448 RESID 51 (K): -1.175 -0.050 -0.440 0.394 0.411 -0.360 RESID 52 (A): -1.800 0.081 1.276 -0.214 0.605 0.069 RESID 53 (V): -0.712 -0.032 -0.113 0.128 0.361 0.242 RESID 54 (I): -2.382 -0.041 0.041 -1.835 -0.782 -1.097 RESID 55 (D): -1.700 -0.128 0.074 -0.322 -0.645 -0.372 RESID 56 (E): 0.463 0.037 0.503 0.104 0.178 -0.078 RESID 57 (I): 0.838 0.042 0.246 0.164 -0.303 0.894 RESID 58 (F): -1.439 -0.322 -1.245 1.097 0.422 -0.065 RESID 59 (Q): -2.349 0.060 0.318 0.106 0.250 -0.421 RESID 60 (G): -1.669 ----- -0.199 -0.034 ----- 0.539 RESID 61 (L): -0.424 -0.080 1.658 -0.046 1.640 0.324 RESID 62 (D): -3.311 0.175 1.153 0.328 -1.122 -0.764 RESID 63 (A): 3.974 -0.024 0.389 0.652 0.070 0.155 RESID 64 (N): -4.038 0.102 0.170 -1.037 -2.001 -0.288 RESID 65 (Q): -2.226 -0.193 0.166 0.669 0.293 0.094 RESID 66 (D): -2.185 0.143 0.585 -1.334 -1.124 -0.045 RESID 67 (E): 0.562 -0.508 0.421 0.287 -0.629 1.610 RESID 68 (Q): -2.071 0.187 -0.717 -0.805 -0.169 0.353 RESID 69 (V): -0.335 ----- 0.799 -1.881 1.137 1.179 RESID 70 (D): 1.105 0.549 -2.528 -0.623 -3.842 0.875 RESID 71 (F): -2.164 -0.786 -1.467 2.262 0.177 1.484 RESID 72 (Q): -4.146 -0.377 1.778 -0.213 -0.985 -0.913 RESID 73 (E): 0.308 -0.084 0.021 0.349 0.866 0.373 RESID 74 (F): -1.891 -0.511 -0.415 -0.882 0.072 -0.190 RESID 75 (I): 0.030 -0.671 -0.240 0.811 -1.068 -0.230 RESID 76 (S): -2.764 -0.075 0.105 1.002 0.139 -0.532 RESID 77 (L): -2.006 -0.024 -0.325 -1.302 -0.854 -0.368 RESID 78 (V): 0.820 -0.513 -1.081 1.321 0.178 -0.426 RESID 79 (A): -4.165 -0.110 -0.301 0.756 0.402 0.301 RESID 80 (I): -1.926 -0.078 0.622 1.449 1.590 -0.714 RESID 81 (A): 0.406 -0.114 -0.782 -0.067 0.588 0.792 RESID 82 (L): -0.390 0.132 -0.569 -0.034 0.983 0.305 RESID 83 (K): 0.251 -0.109 0.864 1.577 -0.120 -0.397 RESID 84 (A): 0.834 -0.085 0.943 0.735 -0.429 0.051 RESID 85 (A): -0.908 -0.003 0.783 -0.302 -1.153 0.849 RESID 86 (H): -2.300 -0.465 -0.384 -0.813 -0.051 -0.375 RESID 87 (Y): -0.973 -0.108 0.553 2.666 0.722 -0.651 RESID 88 (H): 0.587 0.232 0.424 -0.270 2.037 -0.238 RESID 89 (T): -2.695 0.267 -0.729 -1.601 0.744 -0.021 RESID 90 (H): 3.117 -0.178 0.208 -0.160 -1.177 0.436 RESID 91 (K): 3.635 -0.445 -0.716 0.020 -0.184 -0.446 DATA CS_STAT_INFO N RMS: 2.255 ppm Count: 74 Average Difference: 1.186 +/- 1.931 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 75 Average Difference: 0.076 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 75 Average Difference: -0.011 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 78 Average Difference: -0.275 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 74 Average Difference: 0.052 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 74 Average Difference: -0.056 +/- 0.586 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.554 0.011 RESID 2 (T): C 174.673 174.673 174.358 0.315 RESID 2 (T): CA 61.576 61.576 62.337 -0.761 RESID 2 (T): CB 66.138 66.138 69.175 -3.037 RESID 3 (K): N 120.222 120.222 126.825 -6.603 RESID 3 (K): CA 58.521 58.521 56.774 1.747 RESID 3 (K): CB 31.690 31.690 33.293 -1.603 RESID 3 (K): H 9.200 9.200 8.739 0.461 RESID 6 (E): HA 4.104 4.104 3.956 0.148 RESID 6 (E): C 180.470 180.470 177.514 2.956 RESID 6 (E): CA 59.835 59.835 59.447 0.388 RESID 6 (E): CB 29.651 29.651 29.723 -0.072 RESID 7 (H): N 119.058 119.058 117.318 1.740 RESID 7 (H): HA 4.790 4.790 4.362 0.428 RESID 7 (H): C 177.658 177.658 177.880 -0.222 RESID 7 (H): CA 59.706 59.706 59.346 0.360 RESID 7 (H): CB 29.933 29.933 29.968 -0.035 RESID 7 (H): H 7.849 7.849 7.961 -0.112 RESID 8 (L): N 117.004 117.004 120.625 -3.621 RESID 8 (L): HA 4.082 4.082 4.070 0.012 RESID 8 (L): C 178.343 178.343 179.030 -0.687 RESID 8 (L): CA 58.328 58.328 58.103 0.225 RESID 8 (L): CB 40.708 40.708 41.870 -1.162 RESID 8 (L): H 8.193 8.193 8.001 0.192 RESID 9 (E): N 117.814 117.814 119.029 -1.215 RESID 9 (E): HA 3.830 3.830 4.111 -0.281 RESID 9 (E): C 178.601 178.601 179.100 -0.499 RESID 9 (E): CA 59.424 59.424 59.483 -0.059 RESID 9 (E): CB 29.311 29.311 29.273 0.038 RESID 9 (E): H 8.360 8.360 8.130 0.230 RESID 10 (G): N 106.127 106.127 108.561 -2.434 RESID 10 (G): C 175.996 175.996 176.531 -0.535 RESID 10 (G): CA 46.933 46.933 46.935 -0.002 RESID 10 (G): H 7.946 7.946 7.439 0.507 RESID 11 (I): N 120.980 120.980 122.882 -1.902 RESID 11 (I): HA 3.649 3.649 3.593 0.056 RESID 11 (I): C 177.411 177.411 177.643 -0.232 RESID 11 (I): CA 66.602 66.602 62.920 3.682 RESID 11 (I): CB 37.470 37.470 36.857 0.613 RESID 11 (I): H 7.627 7.627 7.583 0.044 RESID 12 (V): N 119.322 119.322 120.688 -1.366 RESID 12 (V): HA 3.536 3.536 3.653 -0.117 RESID 12 (V): C 178.052 178.052 178.235 -0.183 RESID 12 (V): CA 67.433 67.433 67.271 0.162 RESID 12 (V): CB 31.442 31.442 30.869 0.573 RESID 12 (V): H 7.785 7.785 8.074 -0.289 RESID 13 (N): N 117.258 117.258 117.985 -0.727 RESID 13 (N): HA 4.636 4.636 4.593 0.043 RESID 13 (N): C 178.709 178.709 177.934 0.775 RESID 13 (N): CA 56.426 56.426 55.693 0.733 RESID 13 (N): CB 38.158 38.158 38.426 -0.268 RESID 13 (N): H 8.801 8.801 8.160 0.641 RESID 14 (I): N 121.397 121.397 120.085 1.312 RESID 14 (I): C 177.379 177.379 177.840 -0.461 RESID 14 (I): CA 65.162 65.162 63.428 1.734 RESID 14 (I): CB 37.368 37.368 36.496 0.872 RESID 14 (I): H 8.354 8.354 7.791 0.563 RESID 15 (F): N 119.519 119.519 118.887 0.632 RESID 15 (F): CA 63.141 63.141 60.431 2.710 RESID 15 (F): CB 40.761 40.761 37.514 3.247 RESID 15 (F): H 8.217 8.217 7.937 0.280 RESID 16 (H): HA 4.381 4.381 4.601 -0.220 RESID 16 (H): C 176.628 176.628 177.713 -1.085 RESID 16 (H): CA 57.904 57.904 58.885 -0.981 RESID 16 (H): CB 29.175 29.175 30.223 -1.048 RESID 17 (Q): N 118.990 118.990 119.542 -0.552 RESID 17 (Q): C 177.654 177.654 177.408 0.246 RESID 17 (Q): CA 58.554 58.554 58.325 0.229 RESID 17 (Q): CB 28.563 28.563 28.216 0.347 RESID 17 (Q): H 8.271 8.271 7.818 0.453 RESID 18 (Y): N 113.437 113.437 119.317 -5.880 RESID 18 (Y): CA 60.686 60.686 59.333 1.353 RESID 18 (Y): H 7.295 7.295 7.809 -0.514 RESID 29 (S): HA 4.784 4.784 5.171 -0.387 RESID 29 (S): C 174.623 174.623 175.466 -0.843 RESID 29 (S): CA 57.281 57.281 56.336 0.945 RESID 29 (S): CB 65.512 65.512 65.031 0.481 RESID 30 (K): N 121.648 121.648 122.905 -1.257 RESID 30 (K): HA 3.474 3.474 3.254 0.220 RESID 30 (K): C 178.587 178.587 178.466 0.121 RESID 30 (K): CA 61.548 61.548 59.437 2.111 RESID 30 (K): CB 29.092 29.092 31.579 -2.487 RESID 30 (K): H 9.160 9.160 8.593 0.567 RESID 31 (G): N 104.707 104.707 106.794 -2.087 RESID 31 (G): C 177.299 177.299 176.162 1.137 RESID 31 (G): CA 47.077 47.077 47.133 -0.056 RESID 31 (G): H 8.384 8.384 8.609 -0.225 RESID 32 (E): N 121.690 121.690 121.965 -0.275 RESID 32 (E): HA 4.134 4.134 4.161 -0.027 RESID 32 (E): C 178.989 178.989 178.848 0.141 RESID 32 (E): CA 59.293 59.293 58.906 0.387 RESID 32 (E): CB 31.281 31.281 29.506 1.775 RESID 32 (E): H 7.600 7.600 7.758 -0.158 RESID 33 (L): N 118.564 118.564 121.835 -3.271 RESID 33 (L): HA 4.100 4.100 4.216 -0.116 RESID 33 (L): C 178.219 178.219 177.976 0.243 RESID 33 (L): CA 57.834 57.834 58.249 -0.415 RESID 33 (L): CB 42.489 42.489 41.931 0.558 RESID 33 (L): H 8.849 8.849 7.539 1.310 RESID 34 (K): N 118.827 118.827 119.203 -0.376 RESID 34 (K): HA 3.793 3.793 3.779 0.014 RESID 34 (K): C 179.113 179.113 179.001 0.112 RESID 34 (K): CA 60.922 60.922 59.976 0.946 RESID 34 (K): CB 32.022 32.022 32.205 -0.183 RESID 34 (K): H 8.692 8.692 8.390 0.302 RESID 35 (Q): N 118.707 118.707 119.378 -0.671 RESID 35 (Q): HA 4.222 4.222 3.877 0.345 RESID 35 (Q): C 176.213 176.213 178.350 -2.137 RESID 35 (Q): CA 59.489 59.489 58.805 0.684 RESID 35 (Q): CB 28.259 28.259 27.875 0.384 RESID 35 (Q): H 7.641 7.641 7.837 -0.196 RESID 36 (L): N 120.554 120.554 120.613 -0.059 RESID 36 (L): HA 2.783 2.783 3.878 -1.095 RESID 36 (L): C 179.360 179.360 178.954 0.406 RESID 36 (L): CA 59.798 59.798 57.986 1.812 RESID 36 (L): CB 41.857 41.857 41.974 -0.117 RESID 36 (L): H 7.820 7.820 7.498 0.322 RESID 37 (L): N 117.542 117.542 117.567 -0.025 RESID 37 (L): HA 3.689 3.689 3.983 -0.294 RESID 37 (L): C 178.394 178.394 179.376 -0.982 RESID 37 (L): CA 58.947 58.947 58.074 0.873 RESID 37 (L): CB 42.436 42.436 41.807 0.629 RESID 37 (L): H 9.069 9.069 8.602 0.467 RESID 38 (T): N 107.117 107.117 109.343 -2.226 RESID 38 (T): HA 4.177 4.177 3.964 0.213 RESID 38 (T): C 176.080 176.080 175.973 0.107 RESID 38 (T): CA 65.578 65.578 65.283 0.295 RESID 38 (T): CB 69.186 69.186 68.945 0.241 RESID 38 (T): H 7.831 7.831 8.286 -0.455 RESID 39 (K): N 116.737 116.737 118.078 -1.341 RESID 39 (K): HA 4.427 4.427 4.324 0.103 RESID 39 (K): C 179.005 179.005 178.336 0.669 RESID 39 (K): CA 57.525 57.525 57.869 -0.344 RESID 39 (K): CB 33.416 33.416 33.029 0.387 RESID 39 (K): H 8.061 8.061 7.798 0.263 RESID 40 (E): N 111.150 111.150 118.423 -7.273 RESID 40 (E): HA 5.037 5.037 4.358 0.679 RESID 40 (E): C 179.085 179.085 177.852 1.233 RESID 40 (E): CA 56.655 56.655 57.767 -1.112 RESID 40 (E): CB 30.830 30.830 30.657 0.173 RESID 40 (E): H 8.423 8.423 8.345 0.078 RESID 41 (L): N 118.592 118.592 120.106 -1.514 RESID 41 (L): HA 4.375 4.375 4.643 -0.268 RESID 41 (L): C 177.414 177.414 178.116 -0.702 RESID 41 (L): CA 53.872 53.872 53.918 -0.046 RESID 41 (L): CB 42.637 42.637 41.268 1.369 RESID 41 (L): H 7.588 7.588 7.718 -0.130 RESID 42 (A): N 119.305 119.305 123.961 -4.656 RESID 42 (A): HA 4.038 4.038 3.990 0.048 RESID 42 (A): C 177.989 177.989 177.686 0.303 RESID 42 (A): CA 55.064 55.064 54.480 0.584 RESID 42 (A): CB 19.532 19.532 18.685 0.847 RESID 42 (A): H 6.796 6.796 8.223 -1.427 RESID 43 (N): N 113.067 113.067 112.245 0.822 RESID 43 (N): HA 4.888 4.888 4.823 0.065 RESID 43 (N): C 175.178 175.178 175.406 -0.228 RESID 43 (N): CA 53.222 53.222 52.707 0.515 RESID 43 (N): CB 39.279 39.279 39.031 0.248 RESID 43 (N): H 9.156 9.156 8.526 0.630 RESID 44 (T): N 115.195 115.195 115.112 0.083 RESID 44 (T): HA 4.147 4.147 4.506 -0.359 RESID 44 (T): C 173.309 173.309 173.956 -0.647 RESID 44 (T): CA 65.449 65.449 63.346 2.103 RESID 44 (T): CB 70.265 70.265 71.212 -0.947 RESID 44 (T): H 7.744 7.744 7.747 -0.003 RESID 45 (I): N 120.137 120.137 122.325 -2.188 RESID 45 (I): HA 4.218 4.218 4.687 -0.469 RESID 45 (I): C 175.119 175.119 175.470 -0.351 RESID 45 (I): CA 59.388 59.388 60.819 -1.431 RESID 45 (I): CB 37.743 37.743 39.264 -1.521 RESID 45 (I): H 7.406 7.406 7.479 -0.073 RESID 46 (K): N 125.269 125.269 128.295 -3.026 RESID 46 (K): HA 4.106 4.106 4.150 -0.044 RESID 46 (K): C 176.721 176.721 176.270 0.451 RESID 46 (K): CA 57.389 57.389 57.734 -0.345 RESID 46 (K): CB 32.862 32.862 32.406 0.456 RESID 46 (K): H 8.269 8.269 8.426 -0.157 RESID 47 (N): N 114.847 114.847 116.496 -1.649 RESID 47 (N): HA 4.559 4.559 4.392 0.167 RESID 47 (N): C 175.329 175.329 175.821 -0.492 RESID 47 (N): CA 54.228 54.228 54.167 0.061 RESID 47 (N): CB 37.152 37.152 37.026 0.126 RESID 47 (N): H 8.657 8.657 8.844 -0.187 RESID 48 (I): N 112.663 112.663 117.864 -5.201 RESID 48 (I): HA 3.890 3.890 3.794 0.096 RESID 48 (I): C 174.089 174.089 175.338 -1.249 RESID 48 (I): CA 61.354 61.354 61.651 -0.297 RESID 48 (I): CB 38.299 38.299 37.874 0.425 RESID 48 (I): H 7.080 7.080 7.448 -0.368 RESID 49 (K): N 114.781 114.781 115.645 -0.864 RESID 49 (K): HA 4.176 4.176 4.256 -0.080 RESID 49 (K): C 176.784 176.784 175.857 0.927 RESID 49 (K): CA 56.874 56.874 55.795 1.079 RESID 49 (K): CB 32.225 32.225 31.847 0.378 RESID 49 (K): H 7.637 7.637 7.950 -0.313 RESID 50 (D): N 120.943 120.943 121.675 -0.732 RESID 50 (D): HA 4.587 4.587 4.714 -0.127 RESID 50 (D): C 176.654 176.654 176.153 0.501 RESID 50 (D): CA 54.057 54.057 54.076 -0.019 RESID 50 (D): CB 41.804 41.804 43.141 -1.337 RESID 50 (D): H 7.822 7.822 8.062 -0.240 RESID 51 (K): N 125.872 125.872 127.897 -2.025 RESID 51 (K): HA 3.906 3.906 3.972 -0.066 RESID 51 (K): C 177.317 177.317 177.833 -0.516 RESID 51 (K): CA 59.535 59.535 58.728 0.807 RESID 51 (K): CB 32.695 32.695 32.073 0.622 RESID 51 (K): H 8.537 8.537 8.912 -0.375 RESID 52 (A): N 119.034 119.034 121.065 -2.031 RESID 52 (A): HA 4.217 4.217 4.128 0.089 RESID 52 (A): C 180.462 180.462 179.090 1.372 RESID 52 (A): CA 54.727 54.727 55.206 -0.479 RESID 52 (A): CB 18.621 18.621 18.411 0.210 RESID 52 (A): H 8.494 8.494 8.453 0.041 RESID 53 (V): N 119.033 119.033 119.045 -0.012 RESID 53 (V): HA 3.765 3.765 3.666 0.099 RESID 53 (V): C 178.089 178.089 177.894 0.195 RESID 53 (V): CA 65.786 65.786 66.110 -0.324 RESID 53 (V): CB 31.838 31.838 32.037 -0.199 RESID 53 (V): H 7.426 7.426 7.155 0.271 RESID 54 (I): N 118.447 118.447 120.600 -2.153 RESID 54 (I): HA 3.560 3.560 3.596 -0.036 RESID 54 (I): C 177.675 177.675 177.427 0.248 RESID 54 (I): CA 64.200 64.200 65.684 -1.484 RESID 54 (I): CB 36.602 36.602 37.441 -0.839 RESID 54 (I): H 7.529 7.529 8.603 -1.074 RESID 55 (D): N 118.421 118.421 120.335 -1.914 RESID 55 (D): HA 4.319 4.319 4.341 -0.022 RESID 55 (D): C 178.704 178.704 178.383 0.321 RESID 55 (D): CA 58.095 58.095 58.169 -0.074 RESID 55 (D): CB 40.211 40.211 40.826 -0.615 RESID 55 (D): H 8.117 8.117 8.289 -0.172 RESID 56 (E): N 119.992 119.992 119.210 0.782 RESID 56 (E): HA 4.079 4.079 4.006 0.073 RESID 56 (E): C 179.945 179.945 179.538 0.407 RESID 56 (E): CA 59.549 59.549 59.304 0.245 RESID 56 (E): CB 29.686 29.686 29.436 0.250 RESID 56 (E): H 7.818 7.818 8.021 -0.203 RESID 57 (I): N 120.599 120.599 119.651 0.948 RESID 57 (I): HA 3.754 3.754 3.683 0.071 RESID 57 (I): C 178.258 178.258 177.990 0.268 RESID 57 (I): CA 65.137 65.137 64.981 0.156 RESID 57 (I): CB 37.785 37.785 38.074 -0.289 RESID 57 (I): H 8.473 8.473 7.696 0.777 RESID 58 (F): N 119.247 119.247 120.661 -1.414 RESID 58 (F): HA 3.672 3.672 3.928 -0.256 RESID 58 (F): C 176.228 176.228 177.301 -1.073 RESID 58 (F): CA 63.297 63.297 61.808 1.489 RESID 58 (F): CB 39.522 39.522 39.049 0.473 RESID 58 (F): H 8.743 8.743 8.706 0.037 RESID 59 (Q): N 114.777 114.777 115.651 -0.874 RESID 59 (Q): HA 3.978 3.978 3.937 0.041 RESID 59 (Q): C 178.635 178.635 177.926 0.709 RESID 59 (Q): CA 58.663 58.663 57.955 0.708 RESID 59 (Q): CB 28.556 28.556 28.020 0.536 RESID 59 (Q): H 8.242 8.242 8.812 -0.570 RESID 60 (G): N 104.007 104.007 103.898 0.109 RESID 60 (G): C 175.522 175.522 174.969 0.553 RESID 60 (G): CA 46.312 46.312 45.941 0.371 RESID 60 (G): H 7.868 7.868 7.647 0.221 RESID 61 (L): N 117.402 117.402 118.075 -0.673 RESID 61 (L): HA 4.281 4.281 4.234 0.047 RESID 61 (L): C 179.073 179.073 176.909 2.164 RESID 61 (L): CA 55.473 55.473 55.033 0.440 RESID 61 (L): CB 44.132 44.132 42.144 1.988 RESID 61 (L): H 7.740 7.740 7.114 0.626 RESID 62 (D): N 116.375 116.375 120.409 -4.034 RESID 62 (D): HA 4.548 4.548 4.286 0.262 RESID 62 (D): C 176.881 176.881 175.938 0.943 RESID 62 (D): CA 53.110 53.110 53.386 -0.276 RESID 62 (D): CB 38.335 38.335 39.558 -1.223 RESID 62 (D): H 7.547 7.547 8.096 -0.549 RESID 63 (A): N 129.968 129.968 127.746 2.222 RESID 63 (A): HA 4.136 4.136 4.097 0.039 RESID 63 (A): C 178.577 178.577 178.305 0.272 RESID 63 (A): CA 54.557 54.557 53.495 1.062 RESID 63 (A): CB 19.137 19.137 19.113 0.024 RESID 63 (A): H 8.109 8.109 8.545 -0.436 RESID 64 (N): N 111.009 111.009 117.185 -6.176 RESID 64 (N): HA 4.753 4.753 4.450 0.303 RESID 64 (N): C 174.635 174.635 175.673 -1.038 RESID 64 (N): CA 51.656 51.656 53.791 -2.135 RESID 64 (N): CB 36.949 36.949 38.883 -1.934 RESID 64 (N): H 7.812 7.812 7.731 0.081 RESID 65 (Q): N 113.778 113.778 113.270 0.508 RESID 65 (Q): HA 4.004 4.004 4.161 -0.157 RESID 65 (Q): C 175.030 175.030 174.395 0.635 RESID 65 (Q): CA 57.411 57.411 57.042 0.369 RESID 65 (Q): CB 26.515 26.515 26.332 0.183 RESID 65 (Q): H 7.713 7.713 8.317 -0.604 RESID 66 (D): N 117.958 117.958 119.442 -1.484 RESID 66 (D): HA 4.830 4.830 4.796 0.034 RESID 66 (D): C 177.234 177.234 174.617 2.617 RESID 66 (D): CA 52.870 52.870 53.176 -0.306 RESID 66 (D): CB 40.725 40.725 41.552 -0.827 RESID 66 (D): H 8.491 8.491 8.011 0.480 RESID 67 (E): N 115.206 115.206 118.228 -3.022 RESID 67 (E): HA 3.820 3.820 4.308 -0.488 RESID 67 (E): C 174.986 174.986 175.235 -0.249 RESID 67 (E): CA 58.201 58.201 57.571 0.630 RESID 67 (E): CB 27.039 27.039 28.645 -1.606 RESID 67 (E): H 10.173 10.173 8.090 2.083 RESID 68 (Q): N 114.196 114.196 117.637 -3.441 RESID 68 (Q): HA 5.125 5.125 5.202 -0.077 RESID 68 (Q): C 174.434 174.434 174.146 0.288 RESID 68 (Q): CA 53.899 53.899 54.525 -0.626 RESID 68 (Q): CB 32.178 32.178 32.427 -0.249 RESID 68 (Q): H 7.995 7.995 8.750 -0.755 RESID 69 (V): N 125.989 125.989 124.944 1.045 RESID 69 (V): C 176.103 176.103 173.809 2.294 RESID 69 (V): CA 61.147 61.147 60.307 0.840 RESID 69 (V): CB 33.276 33.276 32.408 0.868 RESID 69 (V): H 10.127 10.127 8.761 1.366 RESID 70 (D): N 128.294 128.294 128.540 -0.246 RESID 70 (D): HA 4.892 4.892 4.574 0.318 RESID 70 (D): C 175.093 175.093 177.556 -2.463 RESID 70 (D): CA 52.619 52.619 54.301 -1.682 RESID 70 (D): CB 39.240 39.240 43.388 -4.148 RESID 70 (D): H 8.923 8.923 8.993 -0.070 RESID 71 (F): N 117.642 117.642 119.857 -2.215 RESID 71 (F): HA 3.190 3.190 4.307 -1.117 RESID 71 (F): C 176.226 176.226 177.556 -1.330 RESID 71 (F): CA 63.056 63.056 61.710 1.346 RESID 71 (F): CB 38.714 38.714 39.166 -0.452 RESID 71 (F): H 9.164 9.164 8.758 0.406 RESID 72 (Q): N 114.740 114.740 119.412 -4.672 RESID 72 (Q): HA 3.699 3.699 4.089 -0.390 RESID 72 (Q): C 179.845 179.845 177.944 1.901 RESID 72 (Q): CA 59.465 59.465 59.581 -0.116 RESID 72 (Q): CB 27.756 27.756 28.652 -0.896 RESID 72 (Q): H 7.792 7.792 9.360 -1.568 RESID 73 (E): N 120.553 120.553 119.654 0.899 RESID 73 (E): HA 4.045 4.045 4.070 -0.025 RESID 73 (E): C 179.372 179.372 178.919 0.453 RESID 73 (E): CA 58.743 58.743 58.635 0.108 RESID 73 (E): CB 29.922 29.922 29.308 0.614 RESID 73 (E): H 8.583 8.583 7.408 1.175 RESID 74 (F): N 120.120 120.120 119.559 0.561 RESID 74 (F): HA 3.900 3.900 4.064 -0.164 RESID 74 (F): C 176.640 176.640 177.518 -0.878 RESID 74 (F): CA 60.448 60.448 62.075 -1.627 RESID 74 (F): CB 39.429 39.429 38.052 1.377 RESID 74 (F): H 8.711 8.711 8.867 -0.156 RESID 75 (I): N 120.081 120.081 119.942 0.139 RESID 75 (I): HA 2.919 2.919 3.731 -0.812 RESID 75 (I): C 177.055 177.055 177.671 -0.616 RESID 75 (I): CA 65.937 65.937 65.227 0.710 RESID 75 (I): CB 36.768 36.768 37.787 -1.019 RESID 75 (I): H 7.569 7.569 7.706 -0.137 RESID 76 (S): N 112.918 112.918 116.188 -3.270 RESID 76 (S): HA 4.102 4.102 4.120 -0.018 RESID 76 (S): C 176.466 176.466 176.544 -0.078 RESID 76 (S): CA 62.401 62.401 61.553 0.848 RESID 76 (S): CB 62.636 62.636 63.005 -0.369 RESID 76 (S): H 7.311 7.311 7.617 -0.306 RESID 77 (L): N 121.419 121.419 123.149 -1.730 RESID 77 (L): HA 4.062 4.062 4.101 -0.039 RESID 77 (L): C 177.621 177.621 178.001 -0.380 RESID 77 (L): CA 56.628 56.628 58.297 -1.669 RESID 77 (L): CB 40.382 40.382 41.982 -1.600 RESID 77 (L): H 7.248 7.248 7.652 -0.404 RESID 78 (V): N 118.776 118.776 118.776 0.000 RESID 78 (V): HA 3.034 3.034 3.743 -0.709 RESID 78 (V): C 176.890 176.890 177.783 -0.893 RESID 78 (V): CA 67.097 67.097 66.482 0.615 RESID 78 (V): CB 30.270 30.270 30.654 -0.383 RESID 78 (V): H 7.145 7.145 7.729 -0.584 RESID 79 (A): N 119.829 119.829 124.058 -4.229 RESID 79 (A): HA 3.863 3.863 4.065 -0.202 RESID 79 (A): C 179.511 179.511 179.743 -0.232 RESID 79 (A): CA 56.218 56.218 55.486 0.732 RESID 79 (A): CB 18.463 18.463 18.066 0.397 RESID 79 (A): H 8.040 8.040 7.802 0.238 RESID 80 (I): N 117.254 117.254 119.261 -2.007 RESID 80 (I): HA 3.635 3.635 3.774 -0.139 RESID 80 (I): C 178.887 178.887 178.261 0.626 RESID 80 (I): CA 65.287 65.287 63.934 1.353 RESID 80 (I): CB 38.870 38.870 37.373 1.497 RESID 80 (I): H 7.434 7.434 7.974 -0.540 RESID 81 (A): N 122.473 122.473 122.236 0.237 RESID 81 (A): HA 3.957 3.957 4.140 -0.183 RESID 81 (A): C 178.999 178.999 179.770 -0.771 RESID 81 (A): CA 54.892 54.892 55.012 -0.120 RESID 81 (A): CB 19.157 19.157 18.698 0.459 RESID 81 (A): H 8.528 8.528 8.146 0.382 RESID 82 (L): N 118.533 118.533 118.902 -0.369 RESID 82 (L): HA 4.089 4.089 4.008 0.081 RESID 82 (L): C 178.607 178.607 179.154 -0.547 RESID 82 (L): CA 57.813 57.813 57.620 0.193 RESID 82 (L): CB 42.664 42.664 41.579 1.085 RESID 82 (L): H 8.959 8.959 8.651 0.308 RESID 83 (K): N 117.856 117.856 119.839 -1.983 RESID 83 (K): HA 4.062 4.062 4.150 -0.088 RESID 83 (K): C 178.808 178.808 179.199 -0.391 RESID 83 (K): CA 60.462 60.462 59.059 1.403 RESID 83 (K): CB 32.416 32.416 31.957 0.459 RESID 83 (K): H 7.848 7.848 8.401 -0.553 RESID 84 (A): N 120.485 120.485 119.099 1.386 RESID 84 (A): HA 4.266 4.266 4.274 -0.008 RESID 84 (A): C 179.515 179.515 178.270 1.245 RESID 84 (A): CA 54.766 54.766 54.038 0.727 RESID 84 (A): CB 18.367 18.367 18.567 -0.199 RESID 84 (A): H 7.672 7.672 7.840 -0.168 RESID 85 (A): N 120.214 120.214 121.170 -0.956 RESID 85 (A): HA 4.145 4.145 4.168 -0.023 RESID 85 (A): C 179.546 179.546 179.017 0.529 RESID 85 (A): CA 54.454 54.454 54.297 0.156 RESID 85 (A): CB 18.272 18.272 19.246 -0.974 RESID 85 (A): H 8.378 8.378 7.482 0.896 RESID 86 (H): N 116.570 116.570 117.340 -0.770 RESID 86 (H): HA 4.061 4.061 4.530 -0.469 RESID 86 (H): C 176.156 176.156 177.162 -1.006 RESID 86 (H): CA 58.740 58.740 58.435 0.305 RESID 86 (H): CB 30.666 30.666 31.152 -0.486 RESID 86 (H): H 8.076 8.076 8.383 -0.307 RESID 87 (Y): N 118.553 118.553 119.637 -1.084 RESID 87 (Y): HA 4.260 4.260 4.572 -0.312 RESID 87 (Y): C 176.610 176.610 175.564 1.046 RESID 87 (Y): CA 59.697 59.697 56.591 3.106 RESID 87 (Y): CB 38.323 38.323 37.984 0.339 RESID 87 (Y): H 7.894 7.894 8.153 -0.259 RESID 88 (H): N 116.416 116.416 116.098 0.318 RESID 88 (H): HA 4.557 4.557 4.345 0.212 RESID 88 (H): C 175.523 175.523 175.715 -0.192 RESID 88 (H): CA 56.819 56.819 56.503 0.316 RESID 88 (H): CB 29.863 29.863 27.896 1.967 RESID 88 (H): H 7.939 7.939 8.354 -0.415 RESID 89 (T): N 111.235 111.235 113.811 -2.576 RESID 89 (T): HA 4.209 4.209 3.851 0.358 RESID 89 (T): C 174.416 174.416 175.303 -0.887 RESID 89 (T): CA 62.637 62.637 64.918 -2.281 RESID 89 (T): CB 69.854 69.854 68.976 0.878 RESID 89 (T): H 7.695 7.695 8.131 -0.436 RESID 90 (H): N 120.273 120.273 115.490 4.783 RESID 90 (H): HA 4.583 4.583 4.673 -0.090 RESID 90 (H): C 174.189 174.189 174.914 -0.725 RESID 90 (H): CA 56.108 56.108 56.377 -0.269 RESID 90 (H): CB 29.837 29.837 31.231 -1.394 RESID 90 (H): H 8.100 8.100 8.028 0.072 RESID 91 (K): N 122.167 122.167 119.909 2.258 RESID 91 (K): HA 4.224 4.224 4.488 -0.264 RESID 91 (K): C 175.189 175.189 175.671 -0.482 RESID 91 (K): CA 56.221 56.221 56.655 -0.434 RESID 91 (K): CB 33.029 33.029 32.908 0.121 RESID 91 (K): H 8.024 8.024 8.523 -0.499 N HA C CA CB H RESID 3 (K): -6.603 ----- ----- 1.747 -1.603 0.461 RESID 6 (E): ----- 0.148 2.956 0.388 -0.072 ----- RESID 7 (H): 1.740 0.428 -0.222 0.360 -0.035 -0.112 RESID 8 (L): -3.621 0.012 -0.687 0.225 -1.162 0.192 RESID 9 (E): -1.215 -0.281 -0.499 -0.059 0.038 0.230 RESID 10 (G): -2.434 ----- -0.535 -0.002 ----- 0.507 RESID 11 (I): -1.902 0.056 -0.232 3.682 0.613 0.044 RESID 12 (V): -1.366 -0.117 -0.183 0.162 0.573 -0.289 RESID 13 (N): -0.727 0.043 0.775 0.733 -0.268 0.641 RESID 14 (I): 1.312 ----- -0.461 1.734 0.872 0.563 RESID 15 (F): 0.632 ----- ----- 2.710 3.247 0.280 RESID 16 (H): ----- -0.220 -1.085 -0.981 -1.048 ----- RESID 17 (Q): -0.552 ----- 0.246 0.229 0.347 0.453 RESID 18 (Y): -5.880 ----- ----- 1.353 ----- -0.514 RESID 29 (S): ----- -0.387 -0.843 0.945 0.481 ----- RESID 30 (K): -1.257 0.220 0.121 2.111 -2.487 0.567 RESID 31 (G): -2.087 ----- 1.137 -0.056 ----- -0.225 RESID 32 (E): -0.275 -0.027 0.141 0.387 1.775 -0.158 RESID 33 (L): -3.271 -0.116 0.243 -0.415 0.558 1.310 RESID 34 (K): -0.376 0.014 0.112 0.946 -0.183 0.302 RESID 35 (Q): -0.671 0.345 -2.137 0.684 0.384 -0.196 RESID 36 (L): -0.059 -1.095 0.406 1.812 -0.117 0.322 RESID 37 (L): -0.025 -0.294 -0.982 0.873 0.629 0.467 RESID 38 (T): -2.226 0.213 0.107 0.295 0.241 -0.455 RESID 39 (K): -1.341 0.103 0.669 -0.344 0.387 0.263 RESID 40 (E): -7.273 0.679 1.233 -1.112 0.173 0.078 RESID 41 (L): -1.514 -0.268 -0.702 -0.046 1.369 -0.130 RESID 42 (A): -4.656 0.048 0.303 0.584 0.847 -1.427 RESID 43 (N): 0.822 0.065 -0.228 0.515 0.248 0.630 RESID 44 (T): 0.083 -0.359 -0.647 2.103 -0.947 -0.003 RESID 45 (I): -2.188 -0.469 -0.351 -1.431 -1.521 -0.073 RESID 46 (K): -3.026 -0.044 0.451 -0.345 0.456 -0.157 RESID 47 (N): -1.649 0.167 -0.492 0.061 0.126 -0.187 RESID 48 (I): -5.201 0.096 -1.249 -0.297 0.425 -0.368 RESID 49 (K): -0.864 -0.080 0.927 1.079 0.378 -0.313 RESID 50 (D): -0.732 -0.127 0.501 -0.019 -1.337 -0.240 RESID 51 (K): -2.025 -0.066 -0.516 0.807 0.622 -0.375 RESID 52 (A): -2.031 0.089 1.372 -0.479 0.210 0.041 RESID 53 (V): -0.012 0.099 0.195 -0.324 -0.199 0.271 RESID 54 (I): -2.153 -0.036 0.248 -1.484 -0.839 -1.074 RESID 55 (D): -1.914 -0.022 0.321 -0.074 -0.615 -0.172 RESID 56 (E): 0.782 0.073 0.407 0.245 0.250 -0.203 RESID 57 (I): 0.948 0.071 0.268 0.156 -0.289 0.777 RESID 58 (F): -1.414 -0.256 -1.073 1.489 0.473 0.037 RESID 59 (Q): -0.874 0.041 0.709 0.708 0.536 -0.570 RESID 60 (G): 0.109 ----- 0.553 0.371 ----- 0.221 RESID 61 (L): -0.673 0.047 2.164 0.440 1.988 0.626 RESID 62 (D): -4.034 0.262 0.943 -0.276 -1.223 -0.549 RESID 63 (A): 2.222 0.039 0.272 1.062 0.024 -0.436 RESID 64 (N): -6.176 0.303 -1.038 -2.135 -1.934 0.081 RESID 65 (Q): 0.508 -0.157 0.635 0.369 0.183 -0.604 RESID 66 (D): -1.484 0.034 2.617 -0.306 -0.827 0.480 RESID 67 (E): -3.022 -0.488 -0.249 0.630 -1.606 2.083 RESID 68 (Q): -3.441 -0.077 0.288 -0.626 -0.249 -0.755 RESID 69 (V): 1.045 ----- 2.294 0.840 0.868 1.366 RESID 70 (D): -0.246 0.318 -2.463 -1.682 -4.148 -0.070 RESID 71 (F): -2.215 -1.117 -1.330 1.346 -0.452 0.406 RESID 72 (Q): -4.672 -0.390 1.901 -0.116 -0.896 -1.568 RESID 73 (E): 0.899 -0.025 0.453 0.108 0.614 1.175 RESID 74 (F): 0.561 -0.164 -0.878 -1.627 1.377 -0.156 RESID 75 (I): 0.139 -0.812 -0.616 0.710 -1.019 -0.137 RESID 76 (S): -3.270 -0.018 -0.078 0.848 -0.369 -0.306 RESID 77 (L): -1.730 -0.039 -0.380 -1.669 -1.600 -0.404 RESID 78 (V): 0.000 -0.709 -0.893 0.615 -0.383 -0.584 RESID 79 (A): -4.229 -0.202 -0.232 0.732 0.397 0.238 RESID 80 (I): -2.007 -0.139 0.626 1.353 1.497 -0.540 RESID 81 (A): 0.237 -0.183 -0.771 -0.120 0.459 0.382 RESID 82 (L): -0.369 0.081 -0.547 0.193 1.085 0.308 RESID 83 (K): -1.983 -0.088 -0.391 1.403 0.459 -0.553 RESID 84 (A): 1.386 -0.008 1.245 0.727 -0.199 -0.168 RESID 85 (A): -0.956 -0.023 0.529 0.156 -0.974 0.896 RESID 86 (H): -0.770 -0.469 -1.006 0.305 -0.486 -0.307 RESID 87 (Y): -1.084 -0.312 1.046 3.106 0.339 -0.259 RESID 88 (H): 0.318 0.212 -0.192 0.316 1.967 -0.415 RESID 89 (T): -2.576 0.358 -0.887 -2.281 0.878 -0.436 RESID 90 (H): 4.783 -0.090 -0.725 -0.269 -1.394 0.072 RESID 91 (K): 2.258 -0.264 -0.482 -0.434 0.121 -0.499 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 74 Average Difference: 1.318 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 75 Average Difference: 0.076 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 75 Average Difference: -0.046 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 78 Average Difference: -0.320 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 74 Average Difference: 0.068 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 74 Average Difference: -0.011 +/- 0.590 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.573 -0.008 RESID 2 (T): C 174.673 174.673 174.323 0.350 RESID 2 (T): CA 61.576 61.576 62.944 -1.368 RESID 2 (T): CB 66.138 66.138 69.197 -3.059 RESID 3 (K): N 120.222 120.222 123.437 -3.215 RESID 3 (K): CA 58.521 58.521 55.974 2.547 RESID 3 (K): CB 31.690 31.690 33.127 -1.437 RESID 3 (K): H 9.200 9.200 8.525 0.675 RESID 6 (E): HA 4.104 4.104 3.912 0.192 RESID 6 (E): C 180.470 180.470 177.181 3.289 RESID 6 (E): CA 59.835 59.835 58.823 1.012 RESID 6 (E): CB 29.651 29.651 29.378 0.273 RESID 7 (H): N 119.058 119.058 118.136 0.922 RESID 7 (H): HA 4.790 4.790 4.326 0.464 RESID 7 (H): C 177.658 177.658 178.123 -0.465 RESID 7 (H): CA 59.706 59.706 59.471 0.235 RESID 7 (H): CB 29.933 29.933 29.183 0.750 RESID 7 (H): H 7.849 7.849 7.529 0.320 RESID 8 (L): N 117.004 117.004 121.190 -4.186 RESID 8 (L): HA 4.082 4.082 4.059 0.023 RESID 8 (L): C 178.343 178.343 179.363 -1.020 RESID 8 (L): CA 58.328 58.328 58.082 0.246 RESID 8 (L): CB 40.708 40.708 41.798 -1.090 RESID 8 (L): H 8.193 8.193 7.865 0.328 RESID 9 (E): N 117.814 117.814 118.090 -0.276 RESID 9 (E): HA 3.830 3.830 4.095 -0.265 RESID 9 (E): C 178.601 178.601 179.497 -0.896 RESID 9 (E): CA 59.424 59.424 59.070 0.354 RESID 9 (E): CB 29.311 29.311 29.118 0.193 RESID 9 (E): H 8.360 8.360 8.560 -0.200 RESID 10 (G): N 106.127 106.127 108.070 -1.943 RESID 10 (G): C 175.996 175.996 175.965 0.031 RESID 10 (G): CA 46.933 46.933 47.012 -0.079 RESID 10 (G): H 7.946 7.946 7.853 0.093 RESID 11 (I): N 120.980 120.980 122.755 -1.775 RESID 11 (I): HA 3.649 3.649 3.985 -0.336 RESID 11 (I): C 177.411 177.411 177.963 -0.552 RESID 11 (I): CA 66.602 66.602 62.806 3.796 RESID 11 (I): CB 37.470 37.470 37.299 0.171 RESID 11 (I): H 7.627 7.627 7.516 0.112 RESID 12 (V): N 119.322 119.322 120.426 -1.104 RESID 12 (V): HA 3.536 3.536 3.851 -0.315 RESID 12 (V): C 178.052 178.052 177.919 0.133 RESID 12 (V): CA 67.433 67.433 67.435 -0.002 RESID 12 (V): CB 31.442 31.442 31.717 -0.275 RESID 12 (V): H 7.785 7.785 7.974 -0.189 RESID 13 (N): N 117.258 117.258 117.862 -0.604 RESID 13 (N): HA 4.636 4.636 4.757 -0.121 RESID 13 (N): C 178.709 178.709 177.649 1.060 RESID 13 (N): CA 56.426 56.426 55.299 1.127 RESID 13 (N): CB 38.158 38.158 38.172 -0.014 RESID 13 (N): H 8.801 8.801 8.727 0.073 RESID 14 (I): N 121.397 121.397 116.602 4.795 RESID 14 (I): C 177.379 177.379 177.250 0.129 RESID 14 (I): CA 65.162 65.162 64.278 0.884 RESID 14 (I): CB 37.368 37.368 37.559 -0.191 RESID 14 (I): H 8.354 8.354 7.692 0.662 RESID 15 (F): N 119.519 119.519 122.486 -2.967 RESID 15 (F): CA 63.141 63.141 62.313 0.827 RESID 15 (F): CB 40.761 40.761 39.553 1.208 RESID 15 (F): H 8.217 8.217 7.951 0.266 RESID 16 (H): HA 4.381 4.381 4.455 -0.074 RESID 16 (H): C 176.628 176.628 176.625 0.003 RESID 16 (H): CA 57.904 57.904 58.551 -0.647 RESID 16 (H): CB 29.175 29.175 30.371 -1.196 RESID 17 (Q): N 118.990 118.990 117.341 1.649 RESID 17 (Q): C 177.654 177.654 177.351 0.303 RESID 17 (Q): CA 58.554 58.554 58.183 0.371 RESID 17 (Q): CB 28.563 28.563 28.929 -0.366 RESID 17 (Q): H 8.271 8.271 7.685 0.586 RESID 18 (Y): N 113.437 113.437 118.286 -4.849 RESID 18 (Y): CA 60.686 60.686 60.191 0.496 RESID 18 (Y): H 7.295 7.295 7.685 -0.390 RESID 29 (S): HA 4.784 4.784 5.222 -0.438 RESID 29 (S): C 174.623 174.623 175.237 -0.614 RESID 29 (S): CA 57.281 57.281 56.757 0.524 RESID 29 (S): CB 65.512 65.512 65.155 0.357 RESID 30 (K): N 121.648 121.648 122.902 -1.254 RESID 30 (K): HA 3.474 3.474 4.075 -0.601 RESID 30 (K): C 178.587 178.587 178.417 0.170 RESID 30 (K): CA 61.548 61.548 58.731 2.817 RESID 30 (K): CB 29.092 29.092 31.953 -2.861 RESID 30 (K): H 9.160 9.160 8.848 0.312 RESID 31 (G): N 104.707 104.707 107.948 -3.241 RESID 31 (G): C 177.299 177.299 175.533 1.766 RESID 31 (G): CA 47.077 47.077 47.323 -0.246 RESID 31 (G): H 8.384 8.384 8.739 -0.355 RESID 32 (E): N 121.690 121.690 122.526 -0.836 RESID 32 (E): HA 4.134 4.134 4.094 0.040 RESID 32 (E): C 178.989 178.989 178.789 0.200 RESID 32 (E): CA 59.293 59.293 58.441 0.852 RESID 32 (E): CB 31.281 31.281 28.964 2.317 RESID 32 (E): H 7.600 7.600 8.495 -0.895 RESID 33 (L): N 118.564 118.564 122.307 -3.743 RESID 33 (L): HA 4.100 4.100 3.904 0.196 RESID 33 (L): C 178.219 178.219 178.451 -0.232 RESID 33 (L): CA 57.834 57.834 58.408 -0.574 RESID 33 (L): CB 42.489 42.489 41.890 0.599 RESID 33 (L): H 8.849 8.849 7.467 1.382 RESID 34 (K): N 118.827 118.827 118.751 0.076 RESID 34 (K): HA 3.793 3.793 3.787 0.006 RESID 34 (K): C 179.113 179.113 179.027 0.086 RESID 34 (K): CA 60.922 60.922 59.910 1.012 RESID 34 (K): CB 32.022 32.022 32.217 -0.195 RESID 34 (K): H 8.692 8.692 8.321 0.371 RESID 35 (Q): N 118.707 118.707 119.384 -0.677 RESID 35 (Q): HA 4.222 4.222 3.823 0.399 RESID 35 (Q): C 176.213 176.213 178.348 -2.135 RESID 35 (Q): CA 59.489 59.489 58.828 0.661 RESID 35 (Q): CB 28.259 28.259 27.873 0.386 RESID 35 (Q): H 7.641 7.641 7.678 -0.037 RESID 36 (L): N 120.554 120.554 121.231 -0.677 RESID 36 (L): HA 2.783 2.783 3.759 -0.976 RESID 36 (L): C 179.360 179.360 178.870 0.490 RESID 36 (L): CA 59.798 59.798 58.188 1.610 RESID 36 (L): CB 41.857 41.857 41.879 -0.022 RESID 36 (L): H 7.820 7.820 7.924 -0.104 RESID 37 (L): N 117.542 117.542 117.762 -0.220 RESID 37 (L): HA 3.689 3.689 3.950 -0.261 RESID 37 (L): C 178.394 178.394 179.438 -1.044 RESID 37 (L): CA 58.947 58.947 58.127 0.820 RESID 37 (L): CB 42.436 42.436 41.682 0.754 RESID 37 (L): H 9.069 9.069 8.694 0.375 RESID 38 (T): N 107.117 107.117 109.629 -2.512 RESID 38 (T): HA 4.177 4.177 4.167 0.010 RESID 38 (T): C 176.080 176.080 176.128 -0.048 RESID 38 (T): CA 65.578 65.578 65.163 0.415 RESID 38 (T): CB 69.186 69.186 68.724 0.462 RESID 38 (T): H 7.831 7.831 8.351 -0.519 RESID 39 (K): N 116.737 116.737 119.487 -2.750 RESID 39 (K): HA 4.427 4.427 4.353 0.074 RESID 39 (K): C 179.005 179.005 178.047 0.958 RESID 39 (K): CA 57.525 57.525 57.796 -0.271 RESID 39 (K): CB 33.416 33.416 33.523 -0.106 RESID 39 (K): H 8.061 8.061 8.023 0.038 RESID 40 (E): N 111.150 111.150 118.263 -7.113 RESID 40 (E): HA 5.037 5.037 4.403 0.634 RESID 40 (E): C 179.085 179.085 177.520 1.565 RESID 40 (E): CA 56.655 56.655 57.468 -0.813 RESID 40 (E): CB 30.830 30.830 30.824 0.006 RESID 40 (E): H 8.423 8.423 8.478 -0.055 RESID 41 (L): N 118.592 118.592 120.196 -1.604 RESID 41 (L): HA 4.375 4.375 4.628 -0.253 RESID 41 (L): C 177.414 177.414 177.990 -0.576 RESID 41 (L): CA 53.872 53.872 53.744 0.128 RESID 41 (L): CB 42.637 42.637 41.725 0.912 RESID 41 (L): H 7.588 7.588 7.854 -0.266 RESID 42 (A): N 119.305 119.305 124.271 -4.966 RESID 42 (A): HA 4.038 4.038 3.971 0.067 RESID 42 (A): C 177.989 177.989 177.624 0.365 RESID 42 (A): CA 55.064 55.064 54.734 0.330 RESID 42 (A): CB 19.532 19.532 18.678 0.854 RESID 42 (A): H 6.796 6.796 8.243 -1.447 RESID 43 (N): N 113.067 113.067 111.859 1.208 RESID 43 (N): HA 4.888 4.888 4.831 0.057 RESID 43 (N): C 175.178 175.178 175.319 -0.141 RESID 43 (N): CA 53.222 53.222 52.545 0.677 RESID 43 (N): CB 39.279 39.279 38.629 0.650 RESID 43 (N): H 9.156 9.156 8.569 0.587 RESID 44 (T): N 115.195 115.195 115.467 -0.272 RESID 44 (T): HA 4.147 4.147 4.508 -0.361 RESID 44 (T): C 173.309 173.309 174.069 -0.760 RESID 44 (T): CA 65.449 65.449 63.221 2.228 RESID 44 (T): CB 70.265 70.265 71.074 -0.809 RESID 44 (T): H 7.744 7.744 7.796 -0.052 RESID 45 (I): N 120.137 120.137 122.578 -2.441 RESID 45 (I): HA 4.218 4.218 4.548 -0.330 RESID 45 (I): C 175.119 175.119 175.380 -0.261 RESID 45 (I): CA 59.388 59.388 61.085 -1.697 RESID 45 (I): CB 37.743 37.743 38.957 -1.214 RESID 45 (I): H 7.406 7.406 7.377 0.029 RESID 46 (K): N 125.269 125.269 128.825 -3.556 RESID 46 (K): HA 4.106 4.106 4.113 -0.007 RESID 46 (K): C 176.721 176.721 176.254 0.467 RESID 46 (K): CA 57.389 57.389 57.733 -0.344 RESID 46 (K): CB 32.862 32.862 32.374 0.488 RESID 46 (K): H 8.269 8.269 8.441 -0.172 RESID 47 (N): N 114.847 114.847 116.675 -1.828 RESID 47 (N): HA 4.559 4.559 4.391 0.168 RESID 47 (N): C 175.329 175.329 175.870 -0.541 RESID 47 (N): CA 54.228 54.228 54.112 0.116 RESID 47 (N): CB 37.152 37.152 37.129 0.023 RESID 47 (N): H 8.657 8.657 8.750 -0.093 RESID 48 (I): N 112.663 112.663 117.804 -5.141 RESID 48 (I): HA 3.890 3.890 3.783 0.107 RESID 48 (I): C 174.089 174.089 175.357 -1.268 RESID 48 (I): CA 61.354 61.354 61.698 -0.344 RESID 48 (I): CB 38.299 38.299 37.873 0.426 RESID 48 (I): H 7.080 7.080 7.541 -0.461 RESID 49 (K): N 114.781 114.781 115.487 -0.706 RESID 49 (K): HA 4.176 4.176 4.232 -0.056 RESID 49 (K): C 176.784 176.784 175.874 0.910 RESID 49 (K): CA 56.874 56.874 55.828 1.046 RESID 49 (K): CB 32.225 32.225 31.869 0.356 RESID 49 (K): H 7.637 7.637 8.041 -0.404 RESID 50 (D): N 120.943 120.943 122.403 -1.460 RESID 50 (D): HA 4.587 4.587 4.734 -0.147 RESID 50 (D): C 176.654 176.654 176.034 0.620 RESID 50 (D): CA 54.057 54.057 54.382 -0.325 RESID 50 (D): CB 41.804 41.804 42.451 -0.647 RESID 50 (D): H 7.822 7.822 8.167 -0.345 RESID 51 (K): N 125.872 125.872 127.914 -2.042 RESID 51 (K): HA 3.906 3.906 3.938 -0.032 RESID 51 (K): C 177.317 177.317 177.501 -0.184 RESID 51 (K): CA 59.535 59.535 58.976 0.559 RESID 51 (K): CB 32.695 32.695 32.132 0.563 RESID 51 (K): H 8.537 8.537 8.887 -0.350 RESID 52 (A): N 119.034 119.034 120.274 -1.240 RESID 52 (A): HA 4.217 4.217 4.165 0.052 RESID 52 (A): C 180.462 180.462 178.962 1.500 RESID 52 (A): CA 54.727 54.727 54.801 -0.074 RESID 52 (A): CB 18.621 18.621 18.024 0.597 RESID 52 (A): H 8.494 8.494 8.275 0.219 RESID 53 (V): N 119.033 119.033 120.014 -0.981 RESID 53 (V): HA 3.765 3.765 3.796 -0.031 RESID 53 (V): C 178.089 178.089 178.218 -0.129 RESID 53 (V): CA 65.786 65.786 65.680 0.107 RESID 53 (V): CB 31.838 31.838 31.458 0.380 RESID 53 (V): H 7.426 7.426 7.183 0.243 RESID 54 (I): N 118.447 118.447 120.504 -2.057 RESID 54 (I): HA 3.560 3.560 3.640 -0.080 RESID 54 (I): C 177.675 177.675 177.561 0.114 RESID 54 (I): CA 64.200 64.200 65.943 -1.743 RESID 54 (I): CB 36.602 36.602 37.350 -0.748 RESID 54 (I): H 7.529 7.529 8.651 -1.122 RESID 55 (D): N 118.421 118.421 120.433 -2.012 RESID 55 (D): HA 4.319 4.319 4.434 -0.116 RESID 55 (D): C 178.704 178.704 178.457 0.247 RESID 55 (D): CA 58.095 58.095 58.450 -0.355 RESID 55 (D): CB 40.211 40.211 40.811 -0.600 RESID 55 (D): H 8.117 8.117 8.188 -0.071 RESID 56 (E): N 119.992 119.992 119.390 0.602 RESID 56 (E): HA 4.079 4.079 4.079 0.000 RESID 56 (E): C 179.945 179.945 179.419 0.526 RESID 56 (E): CA 59.549 59.549 59.380 0.169 RESID 56 (E): CB 29.686 29.686 29.482 0.204 RESID 56 (E): H 7.818 7.818 7.945 -0.127 RESID 57 (I): N 120.599 120.599 119.815 0.784 RESID 57 (I): HA 3.754 3.754 3.700 0.054 RESID 57 (I): C 178.258 178.258 178.017 0.241 RESID 57 (I): CA 65.137 65.137 64.991 0.146 RESID 57 (I): CB 37.785 37.785 38.044 -0.259 RESID 57 (I): H 8.473 8.473 7.427 1.046 RESID 58 (F): N 119.247 119.247 120.294 -1.047 RESID 58 (F): HA 3.672 3.672 3.989 -0.317 RESID 58 (F): C 176.228 176.228 177.430 -1.202 RESID 58 (F): CA 63.297 63.297 61.946 1.351 RESID 58 (F): CB 39.522 39.522 38.958 0.564 RESID 58 (F): H 8.743 8.743 8.721 0.022 RESID 59 (Q): N 114.777 114.777 116.074 -1.297 RESID 59 (Q): HA 3.978 3.978 3.623 0.355 RESID 59 (Q): C 178.635 178.635 178.302 0.333 RESID 59 (Q): CA 58.663 58.663 58.259 0.404 RESID 59 (Q): CB 28.556 28.556 28.137 0.418 RESID 59 (Q): H 8.242 8.242 8.679 -0.437 RESID 60 (G): N 104.007 104.007 104.211 -0.204 RESID 60 (G): C 175.522 175.522 175.355 0.167 RESID 60 (G): CA 46.312 46.312 46.040 0.272 RESID 60 (G): H 7.868 7.868 7.720 0.148 RESID 61 (L): N 117.402 117.402 117.466 -0.064 RESID 61 (L): HA 4.281 4.281 4.414 -0.133 RESID 61 (L): C 179.073 179.073 177.164 1.909 RESID 61 (L): CA 55.473 55.473 55.277 0.196 RESID 61 (L): CB 44.132 44.132 42.745 1.387 RESID 61 (L): H 7.740 7.740 7.147 0.593 RESID 62 (D): N 116.375 116.375 120.307 -3.932 RESID 62 (D): HA 4.548 4.548 4.675 -0.127 RESID 62 (D): C 176.881 176.881 176.181 0.700 RESID 62 (D): CA 53.110 53.110 52.693 0.417 RESID 62 (D): CB 38.335 38.335 39.676 -1.341 RESID 62 (D): H 7.547 7.547 8.104 -0.557 RESID 63 (A): N 129.968 129.968 127.181 2.787 RESID 63 (A): HA 4.136 4.136 4.075 0.061 RESID 63 (A): C 178.577 178.577 178.550 0.027 RESID 63 (A): CA 54.557 54.557 54.085 0.472 RESID 63 (A): CB 19.137 19.137 19.122 0.015 RESID 63 (A): H 8.109 8.109 8.022 0.087 RESID 64 (N): N 111.009 111.009 114.003 -2.994 RESID 64 (N): HA 4.753 4.753 4.735 0.018 RESID 64 (N): C 174.635 174.635 174.417 0.218 RESID 64 (N): CA 51.656 51.656 53.166 -1.510 RESID 64 (N): CB 36.949 36.949 39.170 -2.221 RESID 64 (N): H 7.812 7.812 8.002 -0.190 RESID 65 (Q): N 113.778 113.778 115.729 -1.951 RESID 65 (Q): HA 4.004 4.004 4.101 -0.097 RESID 65 (Q): C 175.030 175.030 174.570 0.460 RESID 65 (Q): CA 57.411 57.411 56.630 0.781 RESID 65 (Q): CB 26.515 26.515 25.994 0.521 RESID 65 (Q): H 7.713 7.713 8.100 -0.387 RESID 66 (D): N 117.958 117.958 119.939 -1.981 RESID 66 (D): HA 4.830 4.830 4.778 0.052 RESID 66 (D): C 177.234 177.234 176.139 1.095 RESID 66 (D): CA 52.870 52.870 53.880 -1.010 RESID 66 (D): CB 40.725 40.725 41.848 -1.123 RESID 66 (D): H 8.491 8.491 8.270 0.221 RESID 67 (E): N 115.206 115.206 118.060 -2.854 RESID 67 (E): HA 3.820 3.820 4.475 -0.655 RESID 67 (E): C 174.986 174.986 173.962 1.024 RESID 67 (E): CA 58.201 58.201 57.817 0.384 RESID 67 (E): CB 27.039 27.039 28.238 -1.199 RESID 67 (E): H 10.173 10.173 8.525 1.648 RESID 68 (Q): N 114.196 114.196 116.277 -2.081 RESID 68 (Q): HA 5.125 5.125 5.411 -0.286 RESID 68 (Q): C 174.434 174.434 175.053 -0.619 RESID 68 (Q): CA 53.899 53.899 54.548 -0.649 RESID 68 (Q): CB 32.178 32.178 32.457 -0.279 RESID 68 (Q): H 7.995 7.995 8.829 -0.834 RESID 69 (V): N 125.989 125.989 126.090 -0.101 RESID 69 (V): C 176.103 176.103 175.248 0.855 RESID 69 (V): CA 61.147 61.147 60.975 0.172 RESID 69 (V): CB 33.276 33.276 31.665 1.611 RESID 69 (V): H 10.127 10.127 9.098 1.029 RESID 70 (D): N 128.294 128.294 127.903 0.391 RESID 70 (D): HA 4.892 4.892 4.595 0.297 RESID 70 (D): C 175.093 175.093 177.431 -2.338 RESID 70 (D): CA 52.619 52.619 53.598 -0.979 RESID 70 (D): CB 39.240 39.240 43.296 -4.056 RESID 70 (D): H 8.923 8.923 9.395 -0.472 RESID 71 (F): N 117.642 117.642 119.031 -1.389 RESID 71 (F): HA 3.190 3.190 4.032 -0.842 RESID 71 (F): C 176.226 176.226 177.508 -1.282 RESID 71 (F): CA 63.056 63.056 62.253 0.803 RESID 71 (F): CB 38.714 38.714 38.969 -0.255 RESID 71 (F): H 9.164 9.164 9.013 0.151 RESID 72 (Q): N 114.740 114.740 119.293 -4.553 RESID 72 (Q): HA 3.699 3.699 4.121 -0.422 RESID 72 (Q): C 179.845 179.845 177.738 2.107 RESID 72 (Q): CA 59.465 59.465 59.364 0.101 RESID 72 (Q): CB 27.756 27.756 28.615 -0.859 RESID 72 (Q): H 7.792 7.792 8.966 -1.174 RESID 73 (E): N 120.553 120.553 120.008 0.545 RESID 73 (E): HA 4.045 4.045 4.200 -0.155 RESID 73 (E): C 179.372 179.372 179.036 0.336 RESID 73 (E): CA 58.743 58.743 58.816 -0.073 RESID 73 (E): CB 29.922 29.922 29.477 0.445 RESID 73 (E): H 8.583 8.583 8.525 0.058 RESID 74 (F): N 120.120 120.120 121.609 -1.489 RESID 74 (F): HA 3.900 3.900 4.287 -0.387 RESID 74 (F): C 176.640 176.640 176.610 0.030 RESID 74 (F): CA 60.448 60.448 60.463 -0.015 RESID 74 (F): CB 39.429 39.429 38.889 0.540 RESID 74 (F): H 8.711 8.711 8.948 -0.237 RESID 75 (I): N 120.081 120.081 119.901 0.180 RESID 75 (I): HA 2.919 2.919 3.456 -0.537 RESID 75 (I): C 177.055 177.055 177.192 -0.137 RESID 75 (I): CA 65.937 65.937 65.068 0.869 RESID 75 (I): CB 36.768 36.768 37.769 -1.001 RESID 75 (I): H 7.569 7.569 7.717 -0.148 RESID 76 (S): N 112.918 112.918 115.578 -2.660 RESID 76 (S): HA 4.102 4.102 4.154 -0.052 RESID 76 (S): C 176.466 176.466 176.177 0.289 RESID 76 (S): CA 62.401 62.401 61.404 0.997 RESID 76 (S): CB 62.636 62.636 62.441 0.195 RESID 76 (S): H 7.311 7.311 7.715 -0.404 RESID 77 (L): N 121.419 121.419 122.969 -1.550 RESID 77 (L): HA 4.062 4.062 4.100 -0.038 RESID 77 (L): C 177.621 177.621 177.979 -0.358 RESID 77 (L): CA 56.628 56.628 57.953 -1.325 RESID 77 (L): CB 40.382 40.382 41.966 -1.584 RESID 77 (L): H 7.248 7.248 7.432 -0.184 RESID 78 (V): N 118.776 118.776 118.521 0.255 RESID 78 (V): HA 3.034 3.034 3.484 -0.450 RESID 78 (V): C 176.890 176.890 177.494 -0.604 RESID 78 (V): CA 67.097 67.097 66.251 0.846 RESID 78 (V): CB 30.270 30.270 30.517 -0.247 RESID 78 (V): H 7.145 7.145 7.586 -0.441 RESID 79 (A): N 119.829 119.829 123.651 -3.822 RESID 79 (A): HA 3.863 3.863 3.988 -0.125 RESID 79 (A): C 179.511 179.511 179.595 -0.084 RESID 79 (A): CA 56.218 56.218 55.394 0.824 RESID 79 (A): CB 18.463 18.463 17.945 0.518 RESID 79 (A): H 8.040 8.040 7.540 0.500 RESID 80 (I): N 117.254 117.254 119.247 -1.993 RESID 80 (I): HA 3.635 3.635 3.689 -0.054 RESID 80 (I): C 178.887 178.887 178.245 0.642 RESID 80 (I): CA 65.287 65.287 64.178 1.109 RESID 80 (I): CB 38.870 38.870 37.355 1.515 RESID 80 (I): H 7.434 7.434 7.918 -0.484 RESID 81 (A): N 122.473 122.473 122.032 0.441 RESID 81 (A): HA 3.957 3.957 4.095 -0.138 RESID 81 (A): C 178.999 178.999 179.672 -0.673 RESID 81 (A): CA 54.892 54.892 54.911 -0.019 RESID 81 (A): CB 19.157 19.157 18.566 0.591 RESID 81 (A): H 8.528 8.528 7.921 0.607 RESID 82 (L): N 118.533 118.533 118.554 -0.021 RESID 82 (L): HA 4.089 4.089 3.990 0.099 RESID 82 (L): C 178.607 178.607 179.383 -0.776 RESID 82 (L): CA 57.813 57.813 57.567 0.246 RESID 82 (L): CB 42.664 42.664 41.651 1.013 RESID 82 (L): H 8.959 8.959 8.517 0.442 RESID 83 (K): N 117.856 117.856 119.416 -1.560 RESID 83 (K): HA 4.062 4.062 3.680 0.382 RESID 83 (K): C 178.808 178.808 178.811 -0.003 RESID 83 (K): CA 60.462 60.462 59.388 1.074 RESID 83 (K): CB 32.416 32.416 32.147 0.269 RESID 83 (K): H 7.848 7.848 8.636 -0.788 RESID 84 (A): N 120.485 120.485 121.435 -0.950 RESID 84 (A): HA 4.266 4.266 4.144 0.122 RESID 84 (A): C 179.515 179.515 178.898 0.617 RESID 84 (A): CA 54.766 54.766 54.898 -0.132 RESID 84 (A): CB 18.367 18.367 18.180 0.188 RESID 84 (A): H 7.672 7.672 7.855 -0.183 RESID 85 (A): N 120.214 120.214 120.653 -0.439 RESID 85 (A): HA 4.145 4.145 4.039 0.106 RESID 85 (A): C 179.546 179.546 179.135 0.411 RESID 85 (A): CA 54.454 54.454 55.562 -1.108 RESID 85 (A): CB 18.272 18.272 18.728 -0.456 RESID 85 (A): H 8.378 8.378 7.604 0.774 RESID 86 (H): N 116.570 116.570 116.056 0.514 RESID 86 (H): HA 4.061 4.061 4.577 -0.516 RESID 86 (H): C 176.156 176.156 176.095 0.061 RESID 86 (H): CA 58.740 58.740 57.983 0.757 RESID 86 (H): CB 30.666 30.666 30.657 0.009 RESID 86 (H): H 8.076 8.076 7.989 0.087 RESID 87 (Y): N 118.553 118.553 121.288 -2.735 RESID 87 (Y): HA 4.260 4.260 4.306 -0.046 RESID 87 (Y): C 176.610 176.610 175.801 0.809 RESID 87 (Y): CA 59.697 59.697 55.572 4.125 RESID 87 (Y): CB 38.323 38.323 37.248 1.075 RESID 87 (Y): H 7.894 7.894 7.467 0.427 RESID 88 (H): N 116.416 116.416 117.079 -0.663 RESID 88 (H): HA 4.557 4.557 4.386 0.171 RESID 88 (H): C 175.523 175.523 175.643 -0.120 RESID 88 (H): CA 56.819 56.819 56.976 -0.157 RESID 88 (H): CB 29.863 29.863 27.735 2.128 RESID 88 (H): H 7.939 7.939 7.874 0.065 RESID 89 (T): N 111.235 111.235 113.564 -2.329 RESID 89 (T): HA 4.209 4.209 4.263 -0.054 RESID 89 (T): C 174.416 174.416 174.507 -0.091 RESID 89 (T): CA 62.637 62.637 63.577 -0.940 RESID 89 (T): CB 69.854 69.854 69.467 0.387 RESID 89 (T): H 7.695 7.695 7.941 -0.246 RESID 90 (H): N 120.273 120.273 117.792 2.481 RESID 90 (H): HA 4.583 4.583 4.561 0.022 RESID 90 (H): C 174.189 174.189 174.258 -0.069 RESID 90 (H): CA 56.108 56.108 57.532 -1.424 RESID 90 (H): CB 29.837 29.837 31.304 -1.467 RESID 90 (H): H 8.100 8.100 7.452 0.648 RESID 91 (K): N 122.167 122.167 119.440 2.727 RESID 91 (K): HA 4.224 4.224 4.404 -0.180 RESID 91 (K): C 175.189 175.189 175.570 -0.381 RESID 91 (K): CA 56.221 56.221 57.204 -0.983 RESID 91 (K): CB 33.029 33.029 33.086 -0.057 RESID 91 (K): H 8.024 8.024 7.828 0.196 N HA C CA CB H RESID 3 (K): -3.215 ----- ----- 2.547 -1.437 0.675 RESID 6 (E): ----- 0.192 3.289 1.012 0.273 ----- RESID 7 (H): 0.922 0.464 -0.465 0.235 0.750 0.320 RESID 8 (L): -4.186 0.023 -1.020 0.246 -1.090 0.328 RESID 9 (E): -0.276 -0.265 -0.896 0.354 0.193 -0.200 RESID 10 (G): -1.943 ----- 0.031 -0.079 ----- 0.093 RESID 11 (I): -1.775 -0.336 -0.552 3.796 0.171 0.112 RESID 12 (V): -1.104 -0.315 0.133 -0.002 -0.275 -0.189 RESID 13 (N): -0.604 -0.121 1.060 1.127 -0.014 0.073 RESID 14 (I): 4.795 ----- 0.129 0.884 -0.191 0.662 RESID 15 (F): -2.967 ----- ----- 0.827 1.208 0.266 RESID 16 (H): ----- -0.074 0.003 -0.647 -1.196 ----- RESID 17 (Q): 1.649 ----- 0.303 0.371 -0.366 0.586 RESID 18 (Y): -4.849 ----- ----- 0.496 ----- -0.390 RESID 29 (S): ----- -0.438 -0.614 0.524 0.357 ----- RESID 30 (K): -1.254 -0.601 0.170 2.817 -2.861 0.312 RESID 31 (G): -3.241 ----- 1.766 -0.246 ----- -0.355 RESID 32 (E): -0.836 0.040 0.200 0.852 2.317 -0.895 RESID 33 (L): -3.743 0.196 -0.232 -0.574 0.599 1.382 RESID 34 (K): 0.076 0.006 0.086 1.012 -0.195 0.371 RESID 35 (Q): -0.677 0.399 -2.135 0.661 0.386 -0.037 RESID 36 (L): -0.677 -0.976 0.490 1.610 -0.022 -0.104 RESID 37 (L): -0.220 -0.261 -1.044 0.820 0.754 0.375 RESID 38 (T): -2.512 0.010 -0.048 0.415 0.462 -0.519 RESID 39 (K): -2.750 0.074 0.958 -0.271 -0.106 0.038 RESID 40 (E): -7.113 0.634 1.565 -0.813 0.006 -0.055 RESID 41 (L): -1.604 -0.253 -0.576 0.128 0.912 -0.266 RESID 42 (A): -4.966 0.067 0.365 0.330 0.854 -1.447 RESID 43 (N): 1.208 0.057 -0.141 0.677 0.650 0.587 RESID 44 (T): -0.272 -0.361 -0.760 2.228 -0.809 -0.052 RESID 45 (I): -2.441 -0.330 -0.261 -1.697 -1.214 0.029 RESID 46 (K): -3.556 -0.007 0.467 -0.344 0.488 -0.172 RESID 47 (N): -1.828 0.168 -0.541 0.116 0.023 -0.093 RESID 48 (I): -5.141 0.107 -1.268 -0.344 0.426 -0.461 RESID 49 (K): -0.706 -0.056 0.910 1.046 0.356 -0.404 RESID 50 (D): -1.460 -0.147 0.620 -0.325 -0.647 -0.345 RESID 51 (K): -2.042 -0.032 -0.184 0.559 0.563 -0.350 RESID 52 (A): -1.240 0.052 1.500 -0.074 0.597 0.219 RESID 53 (V): -0.981 -0.031 -0.129 0.107 0.380 0.243 RESID 54 (I): -2.057 -0.080 0.114 -1.743 -0.748 -1.122 RESID 55 (D): -2.012 -0.116 0.247 -0.355 -0.600 -0.071 RESID 56 (E): 0.602 0.000 0.526 0.169 0.204 -0.127 RESID 57 (I): 0.784 0.054 0.241 0.146 -0.259 1.046 RESID 58 (F): -1.047 -0.317 -1.202 1.351 0.564 0.022 RESID 59 (Q): -1.297 0.355 0.333 0.404 0.418 -0.437 RESID 60 (G): -0.204 ----- 0.167 0.272 ----- 0.148 RESID 61 (L): -0.064 -0.133 1.909 0.196 1.387 0.593 RESID 62 (D): -3.932 -0.127 0.700 0.417 -1.341 -0.557 RESID 63 (A): 2.787 0.061 0.027 0.472 0.015 0.087 RESID 64 (N): -2.994 0.018 0.218 -1.510 -2.221 -0.190 RESID 65 (Q): -1.951 -0.097 0.460 0.781 0.521 -0.387 RESID 66 (D): -1.981 0.052 1.095 -1.010 -1.123 0.221 RESID 67 (E): -2.854 -0.655 1.024 0.384 -1.199 1.648 RESID 68 (Q): -2.081 -0.286 -0.619 -0.649 -0.279 -0.834 RESID 69 (V): -0.101 ----- 0.855 0.172 1.611 1.029 RESID 70 (D): 0.391 0.297 -2.338 -0.979 -4.056 -0.472 RESID 71 (F): -1.389 -0.842 -1.282 0.803 -0.255 0.151 RESID 72 (Q): -4.553 -0.422 2.107 0.101 -0.859 -1.174 RESID 73 (E): 0.545 -0.155 0.336 -0.073 0.445 0.058 RESID 74 (F): -1.489 -0.387 0.030 -0.015 0.540 -0.237 RESID 75 (I): 0.180 -0.537 -0.137 0.869 -1.001 -0.148 RESID 76 (S): -2.660 -0.052 0.289 0.997 0.195 -0.404 RESID 77 (L): -1.550 -0.038 -0.358 -1.325 -1.584 -0.184 RESID 78 (V): 0.255 -0.450 -0.604 0.846 -0.247 -0.441 RESID 79 (A): -3.822 -0.125 -0.084 0.824 0.518 0.500 RESID 80 (I): -1.993 -0.054 0.642 1.109 1.515 -0.484 RESID 81 (A): 0.441 -0.138 -0.673 -0.019 0.591 0.607 RESID 82 (L): -0.021 0.099 -0.776 0.246 1.013 0.442 RESID 83 (K): -1.560 0.382 -0.003 1.074 0.269 -0.788 RESID 84 (A): -0.950 0.122 0.617 -0.132 0.188 -0.183 RESID 85 (A): -0.439 0.106 0.411 -1.108 -0.456 0.774 RESID 86 (H): 0.514 -0.516 0.061 0.757 0.009 0.087 RESID 87 (Y): -2.735 -0.046 0.809 4.125 1.075 0.427 RESID 88 (H): -0.663 0.171 -0.120 -0.157 2.128 0.065 RESID 89 (T): -2.329 -0.054 -0.091 -0.940 0.387 -0.246 RESID 90 (H): 2.481 0.022 -0.069 -1.424 -1.467 0.648 RESID 91 (K): 2.727 -0.180 -0.381 -0.983 -0.057 0.196 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 74 Average Difference: 1.332 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 75 Average Difference: 0.092 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 75 Average Difference: -0.107 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 78 Average Difference: -0.296 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 74 Average Difference: 0.066 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 74 Average Difference: -0.008 +/- 0.544 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.322 0.243 RESID 2 (T): C 174.673 174.673 174.528 0.145 RESID 2 (T): CA 61.576 61.576 63.571 -1.995 RESID 2 (T): CB 66.138 66.138 68.813 -2.675 RESID 3 (K): N 120.222 120.222 126.099 -5.877 RESID 3 (K): CA 58.521 58.521 56.926 1.595 RESID 3 (K): CB 31.690 31.690 33.000 -1.310 RESID 3 (K): H 9.200 9.200 8.598 0.602 RESID 6 (E): HA 4.104 4.104 4.171 -0.067 RESID 6 (E): C 180.470 180.470 176.781 3.689 RESID 6 (E): CA 59.835 59.835 58.096 1.739 RESID 6 (E): CB 29.651 29.651 29.336 0.315 RESID 7 (H): N 119.058 119.058 118.742 0.316 RESID 7 (H): HA 4.790 4.790 4.413 0.377 RESID 7 (H): C 177.658 177.658 177.845 -0.187 RESID 7 (H): CA 59.706 59.706 59.556 0.150 RESID 7 (H): CB 29.933 29.933 30.032 -0.099 RESID 7 (H): H 7.849 7.849 8.068 -0.219 RESID 8 (L): N 117.004 117.004 120.529 -3.525 RESID 8 (L): HA 4.082 4.082 3.895 0.187 RESID 8 (L): C 178.343 178.343 178.945 -0.602 RESID 8 (L): CA 58.328 58.328 58.581 -0.253 RESID 8 (L): CB 40.708 40.708 41.602 -0.894 RESID 8 (L): H 8.193 8.193 9.325 -1.132 RESID 9 (E): N 117.814 117.814 117.671 0.143 RESID 9 (E): HA 3.830 3.830 4.082 -0.252 RESID 9 (E): C 178.601 178.601 179.579 -0.978 RESID 9 (E): CA 59.424 59.424 58.872 0.552 RESID 9 (E): CB 29.311 29.311 29.087 0.224 RESID 9 (E): H 8.360 8.360 7.919 0.441 RESID 10 (G): N 106.127 106.127 108.965 -2.838 RESID 10 (G): C 175.996 175.996 175.837 0.159 RESID 10 (G): CA 46.933 46.933 46.903 0.030 RESID 10 (G): H 7.946 7.946 7.758 0.189 RESID 11 (I): N 120.980 120.980 123.559 -2.579 RESID 11 (I): HA 3.649 3.649 3.813 -0.164 RESID 11 (I): C 177.411 177.411 177.979 -0.568 RESID 11 (I): CA 66.602 66.602 65.314 1.288 RESID 11 (I): CB 37.470 37.470 38.063 -0.593 RESID 11 (I): H 7.627 7.627 8.268 -0.641 RESID 12 (V): N 119.322 119.322 120.364 -1.042 RESID 12 (V): HA 3.536 3.536 3.589 -0.053 RESID 12 (V): C 178.052 178.052 178.043 0.009 RESID 12 (V): CA 67.433 67.433 67.269 0.164 RESID 12 (V): CB 31.442 31.442 31.447 -0.005 RESID 12 (V): H 7.785 7.785 8.393 -0.608 RESID 13 (N): N 117.258 117.258 117.435 -0.177 RESID 13 (N): HA 4.636 4.636 4.553 0.083 RESID 13 (N): C 178.709 178.709 177.836 0.873 RESID 13 (N): CA 56.426 56.426 56.059 0.367 RESID 13 (N): CB 38.158 38.158 38.410 -0.252 RESID 13 (N): H 8.801 8.801 7.845 0.956 RESID 14 (I): N 121.397 121.397 119.956 1.441 RESID 14 (I): C 177.379 177.379 177.693 -0.314 RESID 14 (I): CA 65.162 65.162 63.398 1.764 RESID 14 (I): CB 37.368 37.368 36.801 0.567 RESID 14 (I): H 8.354 8.354 8.269 0.085 RESID 15 (F): N 119.519 119.519 120.522 -1.003 RESID 15 (F): CA 63.141 63.141 61.385 1.756 RESID 15 (F): CB 40.761 40.761 38.679 2.082 RESID 15 (F): H 8.217 8.217 8.576 -0.359 RESID 16 (H): HA 4.381 4.381 4.580 -0.199 RESID 16 (H): C 176.628 176.628 177.194 -0.566 RESID 16 (H): CA 57.904 57.904 58.535 -0.631 RESID 16 (H): CB 29.175 29.175 29.987 -0.812 RESID 17 (Q): N 118.990 118.990 120.035 -1.045 RESID 17 (Q): C 177.654 177.654 177.598 0.056 RESID 17 (Q): CA 58.554 58.554 57.316 1.238 RESID 17 (Q): CB 28.563 28.563 27.726 0.837 RESID 17 (Q): H 8.271 8.271 7.570 0.701 RESID 18 (Y): N 113.437 113.437 118.656 -5.219 RESID 18 (Y): CA 60.686 60.686 59.198 1.488 RESID 18 (Y): H 7.295 7.295 7.768 -0.473 RESID 29 (S): HA 4.784 4.784 5.062 -0.278 RESID 29 (S): C 174.623 174.623 175.493 -0.870 RESID 29 (S): CA 57.281 57.281 57.267 0.014 RESID 29 (S): CB 65.512 65.512 64.951 0.561 RESID 30 (K): N 121.648 121.648 122.896 -1.248 RESID 30 (K): HA 3.474 3.474 3.482 -0.008 RESID 30 (K): C 178.587 178.587 178.635 -0.048 RESID 30 (K): CA 61.548 61.548 58.991 2.557 RESID 30 (K): CB 29.092 29.092 31.548 -2.456 RESID 30 (K): H 9.160 9.160 8.593 0.567 RESID 31 (G): N 104.707 104.707 107.321 -2.614 RESID 31 (G): C 177.299 177.299 176.294 1.005 RESID 31 (G): CA 47.077 47.077 47.440 -0.363 RESID 31 (G): H 8.384 8.384 8.632 -0.248 RESID 32 (E): N 121.690 121.690 122.431 -0.741 RESID 32 (E): HA 4.134 4.134 4.162 -0.028 RESID 32 (E): C 178.989 178.989 179.068 -0.079 RESID 32 (E): CA 59.293 59.293 59.297 -0.004 RESID 32 (E): CB 31.281 31.281 29.059 2.222 RESID 32 (E): H 7.600 7.600 7.706 -0.106 RESID 33 (L): N 118.564 118.564 120.953 -2.389 RESID 33 (L): HA 4.100 4.100 4.081 0.019 RESID 33 (L): C 178.219 178.219 178.273 -0.054 RESID 33 (L): CA 57.834 57.834 57.887 -0.053 RESID 33 (L): CB 42.489 42.489 42.031 0.458 RESID 33 (L): H 8.849 8.849 7.634 1.215 RESID 34 (K): N 118.827 118.827 119.603 -0.776 RESID 34 (K): HA 3.793 3.793 3.855 -0.062 RESID 34 (K): C 179.113 179.113 178.630 0.483 RESID 34 (K): CA 60.922 60.922 59.458 1.464 RESID 34 (K): CB 32.022 32.022 31.838 0.184 RESID 34 (K): H 8.692 8.692 8.459 0.233 RESID 35 (Q): N 118.707 118.707 119.064 -0.357 RESID 35 (Q): HA 4.222 4.222 4.058 0.164 RESID 35 (Q): C 176.213 176.213 178.245 -2.032 RESID 35 (Q): CA 59.489 59.489 59.006 0.483 RESID 35 (Q): CB 28.259 28.259 28.723 -0.464 RESID 35 (Q): H 7.641 7.641 7.716 -0.075 RESID 36 (L): N 120.554 120.554 120.649 -0.095 RESID 36 (L): HA 2.783 2.783 4.027 -1.244 RESID 36 (L): C 179.360 179.360 179.140 0.220 RESID 36 (L): CA 59.798 59.798 58.008 1.790 RESID 36 (L): CB 41.857 41.857 42.158 -0.301 RESID 36 (L): H 7.820 7.820 8.114 -0.294 RESID 37 (L): N 117.542 117.542 118.068 -0.526 RESID 37 (L): HA 3.689 3.689 4.013 -0.324 RESID 37 (L): C 178.394 178.394 179.574 -1.180 RESID 37 (L): CA 58.947 58.947 58.261 0.686 RESID 37 (L): CB 42.436 42.436 41.636 0.800 RESID 37 (L): H 9.069 9.069 8.720 0.349 RESID 38 (T): N 107.117 107.117 112.520 -5.403 RESID 38 (T): HA 4.177 4.177 4.060 0.117 RESID 38 (T): C 176.080 176.080 175.436 0.644 RESID 38 (T): CA 65.578 65.578 66.025 -0.447 RESID 38 (T): CB 69.186 69.186 68.900 0.286 RESID 38 (T): H 7.831 7.831 8.042 -0.211 RESID 39 (K): N 116.737 116.737 117.164 -0.427 RESID 39 (K): HA 4.427 4.427 4.434 -0.007 RESID 39 (K): C 179.005 179.005 179.078 -0.073 RESID 39 (K): CA 57.525 57.525 57.844 -0.319 RESID 39 (K): CB 33.416 33.416 32.845 0.571 RESID 39 (K): H 8.061 8.061 7.602 0.459 RESID 40 (E): N 111.150 111.150 118.721 -7.571 RESID 40 (E): HA 5.037 5.037 4.429 0.608 RESID 40 (E): C 179.085 179.085 177.787 1.298 RESID 40 (E): CA 56.655 56.655 57.807 -1.152 RESID 40 (E): CB 30.830 30.830 30.688 0.142 RESID 40 (E): H 8.423 8.423 8.486 -0.063 RESID 41 (L): N 118.592 118.592 119.109 -0.517 RESID 41 (L): HA 4.375 4.375 4.604 -0.229 RESID 41 (L): C 177.414 177.414 177.690 -0.276 RESID 41 (L): CA 53.872 53.872 53.593 0.279 RESID 41 (L): CB 42.637 42.637 41.344 1.293 RESID 41 (L): H 7.588 7.588 7.741 -0.153 RESID 42 (A): N 119.305 119.305 124.463 -5.158 RESID 42 (A): HA 4.038 4.038 3.975 0.063 RESID 42 (A): C 177.989 177.989 177.667 0.322 RESID 42 (A): CA 55.064 55.064 55.241 -0.177 RESID 42 (A): CB 19.532 19.532 18.747 0.785 RESID 42 (A): H 6.796 6.796 7.869 -1.073 RESID 43 (N): N 113.067 113.067 112.564 0.503 RESID 43 (N): HA 4.888 4.888 4.786 0.102 RESID 43 (N): C 175.178 175.178 175.051 0.127 RESID 43 (N): CA 53.222 53.222 52.741 0.481 RESID 43 (N): CB 39.279 39.279 38.173 1.106 RESID 43 (N): H 9.156 9.156 8.723 0.433 RESID 44 (T): N 115.195 115.195 114.982 0.213 RESID 44 (T): HA 4.147 4.147 4.568 -0.421 RESID 44 (T): C 173.309 173.309 174.034 -0.725 RESID 44 (T): CA 65.449 65.449 63.552 1.897 RESID 44 (T): CB 70.265 70.265 71.372 -1.107 RESID 44 (T): H 7.744 7.744 7.730 0.014 RESID 45 (I): N 120.137 120.137 122.369 -2.232 RESID 45 (I): HA 4.218 4.218 4.768 -0.550 RESID 45 (I): C 175.119 175.119 175.353 -0.234 RESID 45 (I): CA 59.388 59.388 60.548 -1.160 RESID 45 (I): CB 37.743 37.743 39.748 -2.005 RESID 45 (I): H 7.406 7.406 7.573 -0.167 RESID 46 (K): N 125.269 125.269 126.909 -1.640 RESID 46 (K): HA 4.106 4.106 4.257 -0.151 RESID 46 (K): C 176.721 176.721 176.561 0.160 RESID 46 (K): CA 57.389 57.389 57.261 0.128 RESID 46 (K): CB 32.862 32.862 32.348 0.514 RESID 46 (K): H 8.269 8.269 8.528 -0.259 RESID 47 (N): N 114.847 114.847 119.542 -4.695 RESID 47 (N): HA 4.559 4.559 4.377 0.182 RESID 47 (N): C 175.329 175.329 175.915 -0.586 RESID 47 (N): CA 54.228 54.228 54.167 0.061 RESID 47 (N): CB 37.152 37.152 37.952 -0.800 RESID 47 (N): H 8.657 8.657 9.049 -0.392 RESID 48 (I): N 112.663 112.663 117.928 -5.265 RESID 48 (I): HA 3.890 3.890 3.905 -0.015 RESID 48 (I): C 174.089 174.089 176.169 -2.080 RESID 48 (I): CA 61.354 61.354 62.267 -0.914 RESID 48 (I): CB 38.299 38.299 37.971 0.328 RESID 48 (I): H 7.080 7.080 7.591 -0.511 RESID 49 (K): N 114.781 114.781 116.225 -1.444 RESID 49 (K): HA 4.176 4.176 4.286 -0.110 RESID 49 (K): C 176.784 176.784 175.933 0.851 RESID 49 (K): CA 56.874 56.874 55.751 1.123 RESID 49 (K): CB 32.225 32.225 31.980 0.245 RESID 49 (K): H 7.637 7.637 7.866 -0.229 RESID 50 (D): N 120.943 120.943 121.735 -0.792 RESID 50 (D): HA 4.587 4.587 4.707 -0.120 RESID 50 (D): C 176.654 176.654 176.439 0.215 RESID 50 (D): CA 54.057 54.057 53.860 0.197 RESID 50 (D): CB 41.804 41.804 42.866 -1.062 RESID 50 (D): H 7.822 7.822 8.170 -0.348 RESID 51 (K): N 125.872 125.872 126.471 -0.599 RESID 51 (K): HA 3.906 3.906 4.050 -0.144 RESID 51 (K): C 177.317 177.317 178.156 -0.839 RESID 51 (K): CA 59.535 59.535 58.642 0.893 RESID 51 (K): CB 32.695 32.695 32.247 0.448 RESID 51 (K): H 8.537 8.537 8.881 -0.344 RESID 52 (A): N 119.034 119.034 121.567 -2.533 RESID 52 (A): HA 4.217 4.217 4.151 0.066 RESID 52 (A): C 180.462 180.462 179.156 1.306 RESID 52 (A): CA 54.727 54.727 55.089 -0.362 RESID 52 (A): CB 18.621 18.621 18.509 0.112 RESID 52 (A): H 8.494 8.494 8.536 -0.042 RESID 53 (V): N 119.033 119.033 119.775 -0.742 RESID 53 (V): HA 3.765 3.765 3.710 0.055 RESID 53 (V): C 178.089 178.089 177.841 0.248 RESID 53 (V): CA 65.786 65.786 66.094 -0.308 RESID 53 (V): CB 31.838 31.838 32.152 -0.314 RESID 53 (V): H 7.426 7.426 7.480 -0.054 RESID 54 (I): N 118.447 118.447 120.737 -2.290 RESID 54 (I): HA 3.560 3.560 3.622 -0.062 RESID 54 (I): C 177.675 177.675 177.752 -0.077 RESID 54 (I): CA 64.200 64.200 65.776 -1.576 RESID 54 (I): CB 36.602 36.602 37.269 -0.667 RESID 54 (I): H 7.529 7.529 8.741 -1.212 RESID 55 (D): N 118.421 118.421 120.600 -2.179 RESID 55 (D): HA 4.319 4.319 4.463 -0.144 RESID 55 (D): C 178.704 178.704 178.639 0.065 RESID 55 (D): CA 58.095 58.095 58.680 -0.585 RESID 55 (D): CB 40.211 40.211 40.720 -0.509 RESID 55 (D): H 8.117 8.117 8.171 -0.054 RESID 56 (E): N 119.992 119.992 119.852 0.140 RESID 56 (E): HA 4.079 4.079 4.061 0.018 RESID 56 (E): C 179.945 179.945 179.239 0.706 RESID 56 (E): CA 59.549 59.549 59.199 0.350 RESID 56 (E): CB 29.686 29.686 29.464 0.222 RESID 56 (E): H 7.818 7.818 7.815 0.003 RESID 57 (I): N 120.599 120.599 120.466 0.133 RESID 57 (I): HA 3.754 3.754 3.770 -0.016 RESID 57 (I): C 178.258 178.258 177.732 0.526 RESID 57 (I): CA 65.137 65.137 64.049 1.088 RESID 57 (I): CB 37.785 37.785 37.880 -0.095 RESID 57 (I): H 8.473 8.473 8.330 0.143 RESID 58 (F): N 119.247 119.247 120.071 -0.824 RESID 58 (F): HA 3.672 3.672 4.006 -0.334 RESID 58 (F): C 176.228 176.228 177.576 -1.348 RESID 58 (F): CA 63.297 63.297 62.261 1.036 RESID 58 (F): CB 39.522 39.522 39.246 0.276 RESID 58 (F): H 8.743 8.743 8.623 0.120 RESID 59 (Q): N 114.777 114.777 117.097 -2.320 RESID 59 (Q): HA 3.978 3.978 3.996 -0.018 RESID 59 (Q): C 178.635 178.635 178.197 0.438 RESID 59 (Q): CA 58.663 58.663 58.142 0.521 RESID 59 (Q): CB 28.556 28.556 28.730 -0.174 RESID 59 (Q): H 8.242 8.242 8.701 -0.459 RESID 60 (G): N 104.007 104.007 106.004 -1.997 RESID 60 (G): C 175.522 175.522 175.360 0.162 RESID 60 (G): CA 46.312 46.312 46.201 0.111 RESID 60 (G): H 7.868 7.868 7.437 0.431 RESID 61 (L): N 117.402 117.402 118.520 -1.118 RESID 61 (L): HA 4.281 4.281 4.317 -0.036 RESID 61 (L): C 179.073 179.073 177.163 1.910 RESID 61 (L): CA 55.473 55.473 55.502 -0.028 RESID 61 (L): CB 44.132 44.132 42.145 1.987 RESID 61 (L): H 7.740 7.740 7.189 0.551 RESID 62 (D): N 116.375 116.375 120.756 -4.381 RESID 62 (D): HA 4.548 4.548 4.821 -0.273 RESID 62 (D): C 176.881 176.881 176.279 0.602 RESID 62 (D): CA 53.110 53.110 52.336 0.775 RESID 62 (D): CB 38.335 38.335 39.522 -1.187 RESID 62 (D): H 7.547 7.547 8.245 -0.698 RESID 63 (A): N 129.968 129.968 127.367 2.601 RESID 63 (A): HA 4.136 4.136 4.079 0.057 RESID 63 (A): C 178.577 178.577 178.341 0.236 RESID 63 (A): CA 54.557 54.557 53.932 0.625 RESID 63 (A): CB 19.137 19.137 19.011 0.126 RESID 63 (A): H 8.109 8.109 8.007 0.102 RESID 64 (N): N 111.009 111.009 115.462 -4.453 RESID 64 (N): HA 4.753 4.753 4.626 0.127 RESID 64 (N): C 174.635 174.635 174.857 -0.222 RESID 64 (N): CA 51.656 51.656 52.942 -1.286 RESID 64 (N): CB 36.949 36.949 38.986 -2.037 RESID 64 (N): H 7.812 7.812 7.987 -0.175 RESID 65 (Q): N 113.778 113.778 115.083 -1.305 RESID 65 (Q): HA 4.004 4.004 4.158 -0.154 RESID 65 (Q): C 175.030 175.030 174.705 0.325 RESID 65 (Q): CA 57.411 57.411 56.791 0.620 RESID 65 (Q): CB 26.515 26.515 26.228 0.287 RESID 65 (Q): H 7.713 7.713 7.927 -0.214 RESID 66 (D): N 117.958 117.958 120.378 -2.420 RESID 66 (D): HA 4.830 4.830 4.722 0.108 RESID 66 (D): C 177.234 177.234 176.595 0.639 RESID 66 (D): CA 52.870 52.870 54.004 -1.134 RESID 66 (D): CB 40.725 40.725 41.891 -1.166 RESID 66 (D): H 8.491 8.491 7.999 0.492 RESID 67 (E): N 115.206 115.206 116.966 -1.760 RESID 67 (E): HA 3.820 3.820 4.458 -0.638 RESID 67 (E): C 174.986 174.986 174.057 0.929 RESID 67 (E): CA 58.201 58.201 57.690 0.511 RESID 67 (E): CB 27.039 27.039 27.927 -0.888 RESID 67 (E): H 10.173 10.173 8.616 1.557 RESID 68 (Q): N 114.196 114.196 116.046 -1.850 RESID 68 (Q): HA 5.125 5.125 5.066 0.059 RESID 68 (Q): C 174.434 174.434 174.671 -0.237 RESID 68 (Q): CA 53.899 53.899 54.367 -0.468 RESID 68 (Q): CB 32.178 32.178 31.953 0.225 RESID 68 (Q): H 7.995 7.995 7.964 0.031 RESID 69 (V): N 125.989 125.989 120.350 5.639 RESID 69 (V): C 176.103 176.103 174.930 1.173 RESID 69 (V): CA 61.147 61.147 60.949 0.198 RESID 69 (V): CB 33.276 33.276 32.364 0.912 RESID 69 (V): H 10.127 10.127 9.027 1.100 RESID 70 (D): N 128.294 128.294 126.860 1.434 RESID 70 (D): HA 4.892 4.892 4.337 0.555 RESID 70 (D): C 175.093 175.093 177.427 -2.334 RESID 70 (D): CA 52.619 52.619 53.486 -0.867 RESID 70 (D): CB 39.240 39.240 42.820 -3.580 RESID 70 (D): H 8.923 8.923 9.212 -0.289 RESID 71 (F): N 117.642 117.642 118.888 -1.246 RESID 71 (F): HA 3.190 3.190 3.951 -0.761 RESID 71 (F): C 176.226 176.226 177.769 -1.543 RESID 71 (F): CA 63.056 63.056 61.139 1.917 RESID 71 (F): CB 38.714 38.714 38.604 0.110 RESID 71 (F): H 9.164 9.164 7.876 1.288 RESID 72 (Q): N 114.740 114.740 119.519 -4.779 RESID 72 (Q): HA 3.699 3.699 4.047 -0.348 RESID 72 (Q): C 179.845 179.845 177.814 2.031 RESID 72 (Q): CA 59.465 59.465 59.618 -0.153 RESID 72 (Q): CB 27.756 27.756 28.451 -0.695 RESID 72 (Q): H 7.792 7.792 8.721 -0.929 RESID 73 (E): N 120.553 120.553 119.556 0.997 RESID 73 (E): HA 4.045 4.045 4.049 -0.004 RESID 73 (E): C 179.372 179.372 178.982 0.390 RESID 73 (E): CA 58.743 58.743 59.087 -0.343 RESID 73 (E): CB 29.922 29.922 29.300 0.622 RESID 73 (E): H 8.583 8.583 8.405 0.178 RESID 74 (F): N 120.120 120.120 121.267 -1.147 RESID 74 (F): HA 3.900 3.900 4.260 -0.360 RESID 74 (F): C 176.640 176.640 176.930 -0.290 RESID 74 (F): CA 60.448 60.448 61.254 -0.806 RESID 74 (F): CB 39.429 39.429 39.244 0.185 RESID 74 (F): H 8.711 8.711 8.892 -0.181 RESID 75 (I): N 120.081 120.081 119.584 0.497 RESID 75 (I): HA 2.919 2.919 3.392 -0.473 RESID 75 (I): C 177.055 177.055 177.612 -0.557 RESID 75 (I): CA 65.937 65.937 65.080 0.857 RESID 75 (I): CB 36.768 36.768 37.584 -0.816 RESID 75 (I): H 7.569 7.569 8.015 -0.446 RESID 76 (S): N 112.918 112.918 115.500 -2.582 RESID 76 (S): HA 4.102 4.102 4.137 -0.035 RESID 76 (S): C 176.466 176.466 176.237 0.229 RESID 76 (S): CA 62.401 62.401 62.044 0.357 RESID 76 (S): CB 62.636 62.636 62.656 -0.020 RESID 76 (S): H 7.311 7.311 7.750 -0.439 RESID 77 (L): N 121.419 121.419 123.039 -1.620 RESID 77 (L): HA 4.062 4.062 4.015 0.047 RESID 77 (L): C 177.621 177.621 177.940 -0.319 RESID 77 (L): CA 56.628 56.628 58.140 -1.512 RESID 77 (L): CB 40.382 40.382 41.340 -0.958 RESID 77 (L): H 7.248 7.248 7.708 -0.460 RESID 78 (V): N 118.776 118.776 117.884 0.892 RESID 78 (V): HA 3.034 3.034 3.437 -0.403 RESID 78 (V): C 176.890 176.890 177.590 -0.700 RESID 78 (V): CA 67.097 67.097 65.964 1.133 RESID 78 (V): CB 30.270 30.270 30.860 -0.590 RESID 78 (V): H 7.145 7.145 7.466 -0.321 RESID 79 (A): N 119.829 119.829 123.989 -4.160 RESID 79 (A): HA 3.863 3.863 3.949 -0.086 RESID 79 (A): C 179.511 179.511 179.530 -0.019 RESID 79 (A): CA 56.218 56.218 55.412 0.806 RESID 79 (A): CB 18.463 18.463 18.026 0.438 RESID 79 (A): H 8.040 8.040 7.708 0.332 RESID 80 (I): N 117.254 117.254 119.138 -1.884 RESID 80 (I): HA 3.635 3.635 3.686 -0.051 RESID 80 (I): C 178.887 178.887 178.248 0.639 RESID 80 (I): CA 65.287 65.287 63.907 1.380 RESID 80 (I): CB 38.870 38.870 37.288 1.582 RESID 80 (I): H 7.434 7.434 8.228 -0.794 RESID 81 (A): N 122.473 122.473 121.990 0.483 RESID 81 (A): HA 3.957 3.957 4.098 -0.141 RESID 81 (A): C 178.999 178.999 179.621 -0.622 RESID 81 (A): CA 54.892 54.892 54.828 0.064 RESID 81 (A): CB 19.157 19.157 18.616 0.541 RESID 81 (A): H 8.528 8.528 8.050 0.478 RESID 82 (L): N 118.533 118.533 119.196 -0.663 RESID 82 (L): HA 4.089 4.089 3.953 0.136 RESID 82 (L): C 178.607 178.607 179.090 -0.483 RESID 82 (L): CA 57.813 57.813 57.563 0.250 RESID 82 (L): CB 42.664 42.664 41.485 1.179 RESID 82 (L): H 8.959 8.959 8.567 0.392 RESID 83 (K): N 117.856 117.856 119.050 -1.194 RESID 83 (K): HA 4.062 4.062 3.996 0.066 RESID 83 (K): C 178.808 178.808 179.362 -0.554 RESID 83 (K): CA 60.462 60.462 58.896 1.566 RESID 83 (K): CB 32.416 32.416 31.702 0.714 RESID 83 (K): H 7.848 7.848 8.426 -0.578 RESID 84 (A): N 120.485 120.485 119.760 0.725 RESID 84 (A): HA 4.266 4.266 4.237 0.029 RESID 84 (A): C 179.515 179.515 179.113 0.402 RESID 84 (A): CA 54.766 54.766 54.605 0.161 RESID 84 (A): CB 18.367 18.367 18.309 0.058 RESID 84 (A): H 7.672 7.672 7.696 -0.024 RESID 85 (A): N 120.214 120.214 121.088 -0.874 RESID 85 (A): HA 4.145 4.145 4.089 0.056 RESID 85 (A): C 179.546 179.546 179.101 0.445 RESID 85 (A): CA 54.454 54.454 54.279 0.175 RESID 85 (A): CB 18.272 18.272 18.714 -0.442 RESID 85 (A): H 8.378 8.378 7.485 0.893 RESID 86 (H): N 116.570 116.570 117.579 -1.009 RESID 86 (H): HA 4.061 4.061 4.478 -0.417 RESID 86 (H): C 176.156 176.156 175.989 0.167 RESID 86 (H): CA 58.740 58.740 58.340 0.400 RESID 86 (H): CB 30.666 30.666 31.419 -0.753 RESID 86 (H): H 8.076 8.076 8.245 -0.169 RESID 87 (Y): N 118.553 118.553 118.026 0.527 RESID 87 (Y): HA 4.260 4.260 4.681 -0.421 RESID 87 (Y): C 176.610 176.610 176.451 0.159 RESID 87 (Y): CA 59.697 59.697 57.308 2.389 RESID 87 (Y): CB 38.323 38.323 38.734 -0.411 RESID 87 (Y): H 7.894 7.894 7.882 0.012 RESID 88 (H): N 116.416 116.416 116.527 -0.111 RESID 88 (H): HA 4.557 4.557 4.391 0.166 RESID 88 (H): C 175.523 175.523 175.957 -0.434 RESID 88 (H): CA 56.819 56.819 56.563 0.256 RESID 88 (H): CB 29.863 29.863 27.705 2.158 RESID 88 (H): H 7.939 7.939 8.365 -0.426 RESID 89 (T): N 111.235 111.235 115.742 -4.507 RESID 89 (T): HA 4.209 4.209 4.007 0.202 RESID 89 (T): C 174.416 174.416 175.386 -0.970 RESID 89 (T): CA 62.637 62.637 64.892 -2.256 RESID 89 (T): CB 69.854 69.854 69.231 0.623 RESID 89 (T): H 7.695 7.695 8.244 -0.549 RESID 90 (H): N 120.273 120.273 111.597 8.676 RESID 90 (H): HA 4.583 4.583 4.901 -0.318 RESID 90 (H): C 174.189 174.189 174.102 0.087 RESID 90 (H): CA 56.108 56.108 55.328 0.780 RESID 90 (H): CB 29.837 29.837 29.706 0.131 RESID 90 (H): H 8.100 8.100 7.674 0.426 RESID 91 (K): N 122.167 122.167 119.611 2.556 RESID 91 (K): HA 4.224 4.224 4.556 -0.332 RESID 91 (K): C 175.189 175.189 176.077 -0.888 RESID 91 (K): CA 56.221 56.221 56.150 0.071 RESID 91 (K): CB 33.029 33.029 33.027 0.002 RESID 91 (K): H 8.024 8.024 8.584 -0.560 N HA C CA CB H RESID 3 (K): -5.877 ----- ----- 1.595 -1.310 0.602 RESID 6 (E): ----- -0.067 3.689 1.739 0.315 ----- RESID 7 (H): 0.316 0.377 -0.187 0.150 -0.099 -0.219 RESID 8 (L): -3.525 0.187 -0.602 -0.253 -0.894 -1.132 RESID 9 (E): 0.143 -0.252 -0.978 0.552 0.224 0.441 RESID 10 (G): -2.838 ----- 0.159 0.030 ----- 0.189 RESID 11 (I): -2.579 -0.164 -0.568 1.288 -0.593 -0.641 RESID 12 (V): -1.042 -0.053 0.009 0.164 -0.005 -0.608 RESID 13 (N): -0.177 0.083 0.873 0.367 -0.252 0.956 RESID 14 (I): 1.441 ----- -0.314 1.764 0.567 0.085 RESID 15 (F): -1.003 ----- ----- 1.756 2.082 -0.359 RESID 16 (H): ----- -0.199 -0.566 -0.631 -0.812 ----- RESID 17 (Q): -1.045 ----- 0.056 1.238 0.837 0.701 RESID 18 (Y): -5.219 ----- ----- 1.488 ----- -0.473 RESID 29 (S): ----- -0.278 -0.870 0.014 0.561 ----- RESID 30 (K): -1.248 -0.008 -0.048 2.557 -2.456 0.567 RESID 31 (G): -2.614 ----- 1.005 -0.363 ----- -0.248 RESID 32 (E): -0.741 -0.028 -0.079 -0.004 2.222 -0.106 RESID 33 (L): -2.389 0.019 -0.054 -0.053 0.458 1.215 RESID 34 (K): -0.776 -0.062 0.483 1.464 0.184 0.233 RESID 35 (Q): -0.357 0.164 -2.032 0.483 -0.464 -0.075 RESID 36 (L): -0.095 -1.244 0.220 1.790 -0.301 -0.294 RESID 37 (L): -0.526 -0.324 -1.180 0.686 0.800 0.349 RESID 38 (T): -5.403 0.117 0.644 -0.447 0.286 -0.211 RESID 39 (K): -0.427 -0.007 -0.073 -0.319 0.571 0.459 RESID 40 (E): -7.571 0.608 1.298 -1.152 0.142 -0.063 RESID 41 (L): -0.517 -0.229 -0.276 0.279 1.293 -0.153 RESID 42 (A): -5.158 0.063 0.322 -0.177 0.785 -1.073 RESID 43 (N): 0.503 0.102 0.127 0.481 1.106 0.433 RESID 44 (T): 0.213 -0.421 -0.725 1.897 -1.107 0.014 RESID 45 (I): -2.232 -0.550 -0.234 -1.160 -2.005 -0.167 RESID 46 (K): -1.640 -0.151 0.160 0.128 0.514 -0.259 RESID 47 (N): -4.695 0.182 -0.586 0.061 -0.800 -0.392 RESID 48 (I): -5.265 -0.015 -2.080 -0.914 0.328 -0.511 RESID 49 (K): -1.444 -0.110 0.851 1.123 0.245 -0.229 RESID 50 (D): -0.792 -0.120 0.215 0.197 -1.062 -0.348 RESID 51 (K): -0.599 -0.144 -0.839 0.893 0.448 -0.344 RESID 52 (A): -2.533 0.066 1.306 -0.362 0.112 -0.042 RESID 53 (V): -0.742 0.055 0.248 -0.308 -0.314 -0.054 RESID 54 (I): -2.290 -0.062 -0.077 -1.576 -0.667 -1.212 RESID 55 (D): -2.179 -0.144 0.065 -0.585 -0.509 -0.054 RESID 56 (E): 0.140 0.018 0.706 0.350 0.222 0.003 RESID 57 (I): 0.133 -0.016 0.526 1.088 -0.095 0.143 RESID 58 (F): -0.824 -0.334 -1.348 1.036 0.276 0.120 RESID 59 (Q): -2.320 -0.018 0.438 0.521 -0.174 -0.459 RESID 60 (G): -1.997 ----- 0.162 0.111 ----- 0.431 RESID 61 (L): -1.118 -0.036 1.910 -0.028 1.987 0.551 RESID 62 (D): -4.381 -0.273 0.602 0.775 -1.187 -0.698 RESID 63 (A): 2.601 0.057 0.236 0.625 0.126 0.102 RESID 64 (N): -4.453 0.127 -0.222 -1.286 -2.037 -0.175 RESID 65 (Q): -1.305 -0.154 0.325 0.620 0.287 -0.214 RESID 66 (D): -2.420 0.108 0.639 -1.134 -1.166 0.492 RESID 67 (E): -1.760 -0.638 0.929 0.511 -0.888 1.557 RESID 68 (Q): -1.850 0.059 -0.237 -0.468 0.225 0.031 RESID 69 (V): 5.639 ----- 1.173 0.198 0.912 1.100 RESID 70 (D): 1.434 0.555 -2.334 -0.867 -3.580 -0.289 RESID 71 (F): -1.246 -0.761 -1.543 1.917 0.110 1.288 RESID 72 (Q): -4.779 -0.348 2.031 -0.153 -0.695 -0.929 RESID 73 (E): 0.997 -0.004 0.390 -0.343 0.622 0.178 RESID 74 (F): -1.147 -0.360 -0.290 -0.806 0.185 -0.181 RESID 75 (I): 0.497 -0.473 -0.557 0.857 -0.816 -0.446 RESID 76 (S): -2.582 -0.035 0.229 0.357 -0.020 -0.439 RESID 77 (L): -1.620 0.047 -0.319 -1.512 -0.958 -0.460 RESID 78 (V): 0.892 -0.403 -0.700 1.133 -0.590 -0.321 RESID 79 (A): -4.160 -0.086 -0.019 0.806 0.438 0.332 RESID 80 (I): -1.884 -0.051 0.639 1.380 1.582 -0.794 RESID 81 (A): 0.483 -0.141 -0.622 0.064 0.541 0.478 RESID 82 (L): -0.663 0.136 -0.483 0.250 1.179 0.392 RESID 83 (K): -1.194 0.066 -0.554 1.566 0.714 -0.578 RESID 84 (A): 0.725 0.029 0.402 0.161 0.058 -0.024 RESID 85 (A): -0.874 0.056 0.445 0.175 -0.442 0.893 RESID 86 (H): -1.009 -0.417 0.167 0.400 -0.753 -0.169 RESID 87 (Y): 0.527 -0.421 0.159 2.389 -0.411 0.012 RESID 88 (H): -0.111 0.166 -0.434 0.256 2.158 -0.426 RESID 89 (T): -4.507 0.202 -0.970 -2.256 0.623 -0.549 RESID 90 (H): 8.676 -0.318 0.087 0.780 0.131 0.426 RESID 91 (K): 2.556 -0.332 -0.888 0.071 0.002 -0.560 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 74 Average Difference: 1.295 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 75 Average Difference: 0.090 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 75 Average Difference: -0.002 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 78 Average Difference: -0.300 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 74 Average Difference: 0.050 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 74 Average Difference: 0.030 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.693 -0.128 RESID 2 (T): C 174.673 174.673 174.588 0.085 RESID 2 (T): CA 61.576 61.576 61.992 -0.416 RESID 2 (T): CB 66.138 66.138 70.126 -3.988 RESID 3 (K): N 120.222 120.222 120.350 -0.128 RESID 3 (K): CA 58.521 58.521 56.677 1.844 RESID 3 (K): CB 31.690 31.690 32.971 -1.281 RESID 3 (K): H 9.200 9.200 8.128 1.072 RESID 6 (E): HA 4.104 4.104 3.902 0.202 RESID 6 (E): C 180.470 180.470 177.726 2.744 RESID 6 (E): CA 59.835 59.835 59.490 0.345 RESID 6 (E): CB 29.651 29.651 29.101 0.550 RESID 7 (H): N 119.058 119.058 116.984 2.074 RESID 7 (H): HA 4.790 4.790 4.379 0.411 RESID 7 (H): C 177.658 177.658 178.074 -0.416 RESID 7 (H): CA 59.706 59.706 58.144 1.562 RESID 7 (H): CB 29.933 29.933 29.721 0.212 RESID 7 (H): H 7.849 7.849 8.221 -0.372 RESID 8 (L): N 117.004 117.004 119.546 -2.542 RESID 8 (L): HA 4.082 4.082 4.076 0.006 RESID 8 (L): C 178.343 178.343 179.057 -0.714 RESID 8 (L): CA 58.328 58.328 57.874 0.454 RESID 8 (L): CB 40.708 40.708 42.030 -1.322 RESID 8 (L): H 8.193 8.193 8.143 0.050 RESID 9 (E): N 117.814 117.814 119.098 -1.284 RESID 9 (E): HA 3.830 3.830 4.168 -0.338 RESID 9 (E): C 178.601 178.601 179.402 -0.801 RESID 9 (E): CA 59.424 59.424 58.897 0.527 RESID 9 (E): CB 29.311 29.311 29.495 -0.184 RESID 9 (E): H 8.360 8.360 8.499 -0.139 RESID 10 (G): N 106.127 106.127 107.944 -1.817 RESID 10 (G): C 175.996 175.996 176.066 -0.070 RESID 10 (G): CA 46.933 46.933 46.701 0.232 RESID 10 (G): H 7.946 7.946 7.529 0.417 RESID 11 (I): N 120.980 120.980 122.609 -1.629 RESID 11 (I): HA 3.649 3.649 3.893 -0.244 RESID 11 (I): C 177.411 177.411 177.529 -0.118 RESID 11 (I): CA 66.602 66.602 65.023 1.579 RESID 11 (I): CB 37.470 37.470 38.116 -0.646 RESID 11 (I): H 7.627 7.627 7.591 0.036 RESID 12 (V): N 119.322 119.322 119.806 -0.484 RESID 12 (V): HA 3.536 3.536 3.776 -0.240 RESID 12 (V): C 178.052 178.052 178.021 0.031 RESID 12 (V): CA 67.433 67.433 66.038 1.395 RESID 12 (V): CB 31.442 31.442 30.869 0.573 RESID 12 (V): H 7.785 7.785 8.089 -0.304 RESID 13 (N): N 117.258 117.258 119.620 -2.362 RESID 13 (N): HA 4.636 4.636 4.562 0.074 RESID 13 (N): C 178.709 178.709 177.784 0.925 RESID 13 (N): CA 56.426 56.426 56.156 0.270 RESID 13 (N): CB 38.158 38.158 38.502 -0.344 RESID 13 (N): H 8.801 8.801 7.958 0.843 RESID 14 (I): N 121.397 121.397 117.456 3.941 RESID 14 (I): C 177.379 177.379 177.446 -0.067 RESID 14 (I): CA 65.162 65.162 64.655 0.507 RESID 14 (I): CB 37.368 37.368 37.473 -0.105 RESID 14 (I): H 8.354 8.354 8.050 0.304 RESID 15 (F): N 119.519 119.519 121.009 -1.490 RESID 15 (F): CA 63.141 63.141 61.796 1.345 RESID 15 (F): CB 40.761 40.761 38.612 2.149 RESID 15 (F): H 8.217 8.217 7.909 0.308 RESID 16 (H): HA 4.381 4.381 4.519 -0.138 RESID 16 (H): C 176.628 176.628 176.052 0.576 RESID 16 (H): CA 57.904 57.904 58.017 -0.113 RESID 16 (H): CB 29.175 29.175 30.014 -0.839 RESID 17 (Q): N 118.990 118.990 117.843 1.147 RESID 17 (Q): C 177.654 177.654 177.964 -0.310 RESID 17 (Q): CA 58.554 58.554 58.428 0.126 RESID 17 (Q): CB 28.563 28.563 29.277 -0.714 RESID 17 (Q): H 8.271 8.271 7.732 0.539 RESID 18 (Y): N 113.437 113.437 114.966 -1.529 RESID 18 (Y): CA 60.686 60.686 58.783 1.903 RESID 18 (Y): H 7.295 7.295 7.372 -0.077 RESID 29 (S): HA 4.784 4.784 5.115 -0.331 RESID 29 (S): C 174.623 174.623 175.567 -0.944 RESID 29 (S): CA 57.281 57.281 57.245 0.036 RESID 29 (S): CB 65.512 65.512 65.127 0.385 RESID 30 (K): N 121.648 121.648 122.940 -1.292 RESID 30 (K): HA 3.474 3.474 3.365 0.109 RESID 30 (K): C 178.587 178.587 178.425 0.162 RESID 30 (K): CA 61.548 61.548 59.198 2.350 RESID 30 (K): CB 29.092 29.092 31.550 -2.458 RESID 30 (K): H 9.160 9.160 8.642 0.518 RESID 31 (G): N 104.707 104.707 106.125 -1.418 RESID 31 (G): C 177.299 177.299 176.277 1.022 RESID 31 (G): CA 47.077 47.077 47.243 -0.166 RESID 31 (G): H 8.384 8.384 8.554 -0.170 RESID 32 (E): N 121.690 121.690 121.849 -0.159 RESID 32 (E): HA 4.134 4.134 3.913 0.221 RESID 32 (E): C 178.989 178.989 178.340 0.649 RESID 32 (E): CA 59.293 59.293 58.159 1.134 RESID 32 (E): CB 31.281 31.281 28.936 2.345 RESID 32 (E): H 7.600 7.600 7.579 0.021 RESID 33 (L): N 118.564 118.564 121.483 -2.919 RESID 33 (L): HA 4.100 4.100 3.922 0.178 RESID 33 (L): C 178.219 178.219 178.189 0.030 RESID 33 (L): CA 57.834 57.834 57.745 0.089 RESID 33 (L): CB 42.489 42.489 42.055 0.434 RESID 33 (L): H 8.849 8.849 7.512 1.337 RESID 34 (K): N 118.827 118.827 119.325 -0.498 RESID 34 (K): HA 3.793 3.793 3.742 0.051 RESID 34 (K): C 179.113 179.113 178.721 0.392 RESID 34 (K): CA 60.922 60.922 59.945 0.977 RESID 34 (K): CB 32.022 32.022 32.092 -0.070 RESID 34 (K): H 8.692 8.692 8.409 0.283 RESID 35 (Q): N 118.707 118.707 120.086 -1.379 RESID 35 (Q): HA 4.222 4.222 3.952 0.270 RESID 35 (Q): C 176.213 176.213 178.186 -1.973 RESID 35 (Q): CA 59.489 59.489 58.914 0.575 RESID 35 (Q): CB 28.259 28.259 28.491 -0.231 RESID 35 (Q): H 7.641 7.641 7.879 -0.238 RESID 36 (L): N 120.554 120.554 120.748 -0.194 RESID 36 (L): HA 2.783 2.783 3.944 -1.161 RESID 36 (L): C 179.360 179.360 178.933 0.427 RESID 36 (L): CA 59.798 59.798 57.972 1.826 RESID 36 (L): CB 41.857 41.857 42.035 -0.178 RESID 36 (L): H 7.820 7.820 7.439 0.381 RESID 37 (L): N 117.542 117.542 117.907 -0.365 RESID 37 (L): HA 3.689 3.689 3.888 -0.199 RESID 37 (L): C 178.394 178.394 179.433 -1.039 RESID 37 (L): CA 58.947 58.947 58.157 0.790 RESID 37 (L): CB 42.436 42.436 41.694 0.742 RESID 37 (L): H 9.069 9.069 8.594 0.475 RESID 38 (T): N 107.117 107.117 109.228 -2.111 RESID 38 (T): HA 4.177 4.177 4.042 0.135 RESID 38 (T): C 176.080 176.080 176.000 0.080 RESID 38 (T): CA 65.578 65.578 65.178 0.400 RESID 38 (T): CB 69.186 69.186 68.910 0.276 RESID 38 (T): H 7.831 7.831 8.339 -0.508 RESID 39 (K): N 116.737 116.737 119.716 -2.979 RESID 39 (K): HA 4.427 4.427 4.387 0.040 RESID 39 (K): C 179.005 179.005 178.100 0.905 RESID 39 (K): CA 57.525 57.525 57.805 -0.280 RESID 39 (K): CB 33.416 33.416 33.470 -0.054 RESID 39 (K): H 8.061 8.061 7.750 0.311 RESID 40 (E): N 111.150 111.150 118.602 -7.452 RESID 40 (E): HA 5.037 5.037 4.424 0.613 RESID 40 (E): C 179.085 179.085 177.892 1.193 RESID 40 (E): CA 56.655 56.655 57.875 -1.220 RESID 40 (E): CB 30.830 30.830 31.014 -0.184 RESID 40 (E): H 8.423 8.423 8.450 -0.027 RESID 41 (L): N 118.592 118.592 120.087 -1.495 RESID 41 (L): HA 4.375 4.375 4.632 -0.257 RESID 41 (L): C 177.414 177.414 178.266 -0.852 RESID 41 (L): CA 53.872 53.872 54.042 -0.170 RESID 41 (L): CB 42.637 42.637 41.272 1.365 RESID 41 (L): H 7.588 7.588 7.775 -0.187 RESID 42 (A): N 119.305 119.305 123.666 -4.361 RESID 42 (A): HA 4.038 4.038 3.983 0.055 RESID 42 (A): C 177.989 177.989 177.377 0.612 RESID 42 (A): CA 55.064 55.064 54.640 0.424 RESID 42 (A): CB 19.532 19.532 18.544 0.988 RESID 42 (A): H 6.796 6.796 8.234 -1.438 RESID 43 (N): N 113.067 113.067 112.002 1.065 RESID 43 (N): HA 4.888 4.888 4.829 0.059 RESID 43 (N): C 175.178 175.178 175.156 0.022 RESID 43 (N): CA 53.222 53.222 52.641 0.581 RESID 43 (N): CB 39.279 39.279 38.767 0.511 RESID 43 (N): H 9.156 9.156 8.585 0.571 RESID 44 (T): N 115.195 115.195 115.714 -0.519 RESID 44 (T): HA 4.147 4.147 4.492 -0.345 RESID 44 (T): C 173.309 173.309 174.123 -0.814 RESID 44 (T): CA 65.449 65.449 63.872 1.577 RESID 44 (T): CB 70.265 70.265 71.076 -0.811 RESID 44 (T): H 7.744 7.744 7.835 -0.091 RESID 45 (I): N 120.137 120.137 121.981 -1.844 RESID 45 (I): HA 4.218 4.218 4.661 -0.443 RESID 45 (I): C 175.119 175.119 175.348 -0.229 RESID 45 (I): CA 59.388 59.388 60.605 -1.217 RESID 45 (I): CB 37.743 37.743 39.477 -1.734 RESID 45 (I): H 7.406 7.406 7.445 -0.039 RESID 46 (K): N 125.269 125.269 126.251 -0.982 RESID 46 (K): HA 4.106 4.106 4.211 -0.105 RESID 46 (K): C 176.721 176.721 176.814 -0.093 RESID 46 (K): CA 57.389 57.389 57.129 0.260 RESID 46 (K): CB 32.862 32.862 32.339 0.523 RESID 46 (K): H 8.269 8.269 8.224 0.045 RESID 47 (N): N 114.847 114.847 118.470 -3.623 RESID 47 (N): HA 4.559 4.559 4.371 0.188 RESID 47 (N): C 175.329 175.329 175.602 -0.273 RESID 47 (N): CA 54.228 54.228 54.459 -0.231 RESID 47 (N): CB 37.152 37.152 37.613 -0.461 RESID 47 (N): H 8.657 8.657 9.191 -0.534 RESID 48 (I): N 112.663 112.663 118.249 -5.586 RESID 48 (I): HA 3.890 3.890 3.816 0.074 RESID 48 (I): C 174.089 174.089 175.142 -1.053 RESID 48 (I): CA 61.354 61.354 61.758 -0.404 RESID 48 (I): CB 38.299 38.299 37.876 0.423 RESID 48 (I): H 7.080 7.080 7.444 -0.364 RESID 49 (K): N 114.781 114.781 115.655 -0.874 RESID 49 (K): HA 4.176 4.176 4.280 -0.104 RESID 49 (K): C 176.784 176.784 175.817 0.967 RESID 49 (K): CA 56.874 56.874 55.574 1.300 RESID 49 (K): CB 32.225 32.225 31.889 0.336 RESID 49 (K): H 7.637 7.637 8.020 -0.383 RESID 50 (D): N 120.943 120.943 122.595 -1.652 RESID 50 (D): HA 4.587 4.587 4.720 -0.133 RESID 50 (D): C 176.654 176.654 176.144 0.510 RESID 50 (D): CA 54.057 54.057 54.806 -0.749 RESID 50 (D): CB 41.804 41.804 42.677 -0.873 RESID 50 (D): H 7.822 7.822 8.213 -0.391 RESID 51 (K): N 125.872 125.872 127.477 -1.605 RESID 51 (K): HA 3.906 3.906 3.947 -0.041 RESID 51 (K): C 177.317 177.317 177.656 -0.339 RESID 51 (K): CA 59.535 59.535 59.124 0.411 RESID 51 (K): CB 32.695 32.695 32.186 0.509 RESID 51 (K): H 8.537 8.537 8.909 -0.372 RESID 52 (A): N 119.034 119.034 120.735 -1.701 RESID 52 (A): HA 4.217 4.217 4.104 0.113 RESID 52 (A): C 180.462 180.462 179.240 1.222 RESID 52 (A): CA 54.727 54.727 54.872 -0.145 RESID 52 (A): CB 18.621 18.621 17.910 0.711 RESID 52 (A): H 8.494 8.494 8.220 0.274 RESID 53 (V): N 119.033 119.033 119.915 -0.882 RESID 53 (V): HA 3.765 3.765 3.729 0.036 RESID 53 (V): C 178.089 178.089 177.940 0.149 RESID 53 (V): CA 65.786 65.786 66.433 -0.647 RESID 53 (V): CB 31.838 31.838 31.886 -0.048 RESID 53 (V): H 7.426 7.426 7.695 -0.269 RESID 54 (I): N 118.447 118.447 120.055 -1.608 RESID 54 (I): HA 3.560 3.560 3.593 -0.033 RESID 54 (I): C 177.675 177.675 177.468 0.207 RESID 54 (I): CA 64.200 64.200 65.512 -1.312 RESID 54 (I): CB 36.602 36.602 37.311 -0.709 RESID 54 (I): H 7.529 7.529 8.585 -1.056 RESID 55 (D): N 118.421 118.421 121.281 -2.860 RESID 55 (D): HA 4.319 4.319 4.298 0.021 RESID 55 (D): C 178.704 178.704 178.334 0.370 RESID 55 (D): CA 58.095 58.095 58.349 -0.254 RESID 55 (D): CB 40.211 40.211 40.843 -0.632 RESID 55 (D): H 8.117 8.117 8.267 -0.150 RESID 56 (E): N 119.992 119.992 119.128 0.864 RESID 56 (E): HA 4.079 4.079 4.005 0.074 RESID 56 (E): C 179.945 179.945 179.506 0.439 RESID 56 (E): CA 59.549 59.549 59.318 0.231 RESID 56 (E): CB 29.686 29.686 29.423 0.263 RESID 56 (E): H 7.818 7.818 8.128 -0.310 RESID 57 (I): N 120.599 120.599 119.723 0.876 RESID 57 (I): HA 3.754 3.754 3.707 0.047 RESID 57 (I): C 178.258 178.258 177.951 0.307 RESID 57 (I): CA 65.137 65.137 64.768 0.369 RESID 57 (I): CB 37.785 37.785 38.073 -0.288 RESID 57 (I): H 8.473 8.473 7.663 0.810 RESID 58 (F): N 119.247 119.247 120.223 -0.976 RESID 58 (F): HA 3.672 3.672 3.985 -0.313 RESID 58 (F): C 176.228 176.228 177.552 -1.324 RESID 58 (F): CA 63.297 63.297 62.131 1.166 RESID 58 (F): CB 39.522 39.522 39.275 0.247 RESID 58 (F): H 8.743 8.743 8.640 0.103 RESID 59 (Q): N 114.777 114.777 116.128 -1.351 RESID 59 (Q): HA 3.978 3.978 4.027 -0.049 RESID 59 (Q): C 178.635 178.635 178.409 0.226 RESID 59 (Q): CA 58.663 58.663 58.472 0.191 RESID 59 (Q): CB 28.556 28.556 28.180 0.376 RESID 59 (Q): H 8.242 8.242 8.837 -0.595 RESID 60 (G): N 104.007 104.007 104.378 -0.371 RESID 60 (G): C 175.522 175.522 175.174 0.348 RESID 60 (G): CA 46.312 46.312 45.945 0.367 RESID 60 (G): H 7.868 7.868 7.599 0.269 RESID 61 (L): N 117.402 117.402 118.408 -1.006 RESID 61 (L): HA 4.281 4.281 4.289 -0.008 RESID 61 (L): C 179.073 179.073 177.384 1.689 RESID 61 (L): CA 55.473 55.473 55.523 -0.050 RESID 61 (L): CB 44.132 44.132 42.149 1.983 RESID 61 (L): H 7.740 7.740 7.110 0.630 RESID 62 (D): N 116.375 116.375 119.920 -3.545 RESID 62 (D): HA 4.548 4.548 4.400 0.148 RESID 62 (D): C 176.881 176.881 175.640 1.241 RESID 62 (D): CA 53.110 53.110 52.658 0.452 RESID 62 (D): CB 38.335 38.335 39.399 -1.064 RESID 62 (D): H 7.547 7.547 8.239 -0.692 RESID 63 (A): N 129.968 129.968 126.223 3.745 RESID 63 (A): HA 4.136 4.136 4.106 0.030 RESID 63 (A): C 178.577 178.577 178.296 0.281 RESID 63 (A): CA 54.557 54.557 53.949 0.608 RESID 63 (A): CB 19.137 19.137 19.064 0.073 RESID 63 (A): H 8.109 8.109 8.102 0.007 RESID 64 (N): N 111.009 111.009 112.566 -1.557 RESID 64 (N): HA 4.753 4.753 4.582 0.171 RESID 64 (N): C 174.635 174.635 175.081 -0.446 RESID 64 (N): CA 51.656 51.656 52.989 -1.333 RESID 64 (N): CB 36.949 36.949 38.556 -1.607 RESID 64 (N): H 7.812 7.812 8.137 -0.325 RESID 65 (Q): N 113.778 113.778 115.942 -2.164 RESID 65 (Q): HA 4.004 4.004 4.321 -0.317 RESID 65 (Q): C 175.030 175.030 174.977 0.053 RESID 65 (Q): CA 57.411 57.411 56.984 0.427 RESID 65 (Q): CB 26.515 26.515 25.778 0.737 RESID 65 (Q): H 7.713 7.713 7.742 -0.029 RESID 66 (D): N 117.958 117.958 118.963 -1.005 RESID 66 (D): HA 4.830 4.830 4.691 0.139 RESID 66 (D): C 177.234 177.234 176.134 1.100 RESID 66 (D): CA 52.870 52.870 54.784 -1.914 RESID 66 (D): CB 40.725 40.725 41.744 -1.019 RESID 66 (D): H 8.491 8.491 8.379 0.112 RESID 67 (E): N 115.206 115.206 116.909 -1.703 RESID 67 (E): HA 3.820 3.820 4.428 -0.608 RESID 67 (E): C 174.986 174.986 174.363 0.623 RESID 67 (E): CA 58.201 58.201 58.018 0.183 RESID 67 (E): CB 27.039 27.039 28.128 -1.089 RESID 67 (E): H 10.173 10.173 8.700 1.473 RESID 68 (Q): N 114.196 114.196 115.832 -1.636 RESID 68 (Q): HA 5.125 5.125 5.256 -0.131 RESID 68 (Q): C 174.434 174.434 175.153 -0.719 RESID 68 (Q): CA 53.899 53.899 54.623 -0.724 RESID 68 (Q): CB 32.178 32.178 32.013 0.165 RESID 68 (Q): H 7.995 7.995 7.699 0.296 RESID 69 (V): N 125.989 125.989 119.324 6.665 RESID 69 (V): C 176.103 176.103 174.928 1.175 RESID 69 (V): CA 61.147 61.147 60.425 0.722 RESID 69 (V): CB 33.276 33.276 33.607 -0.331 RESID 69 (V): H 10.127 10.127 9.183 0.944 RESID 70 (D): N 128.294 128.294 125.437 2.857 RESID 70 (D): HA 4.892 4.892 5.130 -0.238 RESID 70 (D): C 175.093 175.093 177.705 -2.612 RESID 70 (D): CA 52.619 52.619 53.973 -1.354 RESID 70 (D): CB 39.240 39.240 43.251 -4.011 RESID 70 (D): H 8.923 8.923 8.541 0.382 RESID 71 (F): N 117.642 117.642 119.045 -1.403 RESID 71 (F): HA 3.190 3.190 3.971 -0.781 RESID 71 (F): C 176.226 176.226 178.195 -1.969 RESID 71 (F): CA 63.056 63.056 62.283 0.773 RESID 71 (F): CB 38.714 38.714 38.786 -0.072 RESID 71 (F): H 9.164 9.164 9.384 -0.220 RESID 72 (Q): N 114.740 114.740 119.094 -4.354 RESID 72 (Q): HA 3.699 3.699 4.246 -0.547 RESID 72 (Q): C 179.845 179.845 177.833 2.012 RESID 72 (Q): CA 59.465 59.465 59.050 0.415 RESID 72 (Q): CB 27.756 27.756 28.224 -0.467 RESID 72 (Q): H 7.792 7.792 8.627 -0.835 RESID 73 (E): N 120.553 120.553 119.759 0.794 RESID 73 (E): HA 4.045 4.045 4.108 -0.063 RESID 73 (E): C 179.372 179.372 178.926 0.446 RESID 73 (E): CA 58.743 58.743 58.640 0.103 RESID 73 (E): CB 29.922 29.922 28.778 1.144 RESID 73 (E): H 8.583 8.583 8.729 -0.146 RESID 74 (F): N 120.120 120.120 121.232 -1.112 RESID 74 (F): HA 3.900 3.900 4.285 -0.385 RESID 74 (F): C 176.640 176.640 177.307 -0.667 RESID 74 (F): CA 60.448 60.448 61.432 -0.984 RESID 74 (F): CB 39.429 39.429 39.257 0.172 RESID 74 (F): H 8.711 8.711 8.593 0.118 RESID 75 (I): N 120.081 120.081 119.630 0.451 RESID 75 (I): HA 2.919 2.919 3.551 -0.632 RESID 75 (I): C 177.055 177.055 177.530 -0.475 RESID 75 (I): CA 65.937 65.937 65.061 0.876 RESID 75 (I): CB 36.768 36.768 37.692 -0.924 RESID 75 (I): H 7.569 7.569 7.669 -0.100 RESID 76 (S): N 112.918 112.918 115.973 -3.055 RESID 76 (S): HA 4.102 4.102 4.128 -0.026 RESID 76 (S): C 176.466 176.466 176.201 0.265 RESID 76 (S): CA 62.401 62.401 62.177 0.224 RESID 76 (S): CB 62.636 62.636 62.767 -0.131 RESID 76 (S): H 7.311 7.311 7.836 -0.525 RESID 77 (L): N 121.419 121.419 122.562 -1.143 RESID 77 (L): HA 4.062 4.062 3.936 0.126 RESID 77 (L): C 177.621 177.621 177.776 -0.155 RESID 77 (L): CA 56.628 56.628 58.112 -1.484 RESID 77 (L): CB 40.382 40.382 41.553 -1.171 RESID 77 (L): H 7.248 7.248 7.571 -0.323 RESID 78 (V): N 118.776 118.776 118.491 0.285 RESID 78 (V): HA 3.034 3.034 3.502 -0.468 RESID 78 (V): C 176.890 176.890 177.668 -0.778 RESID 78 (V): CA 67.097 67.097 66.506 0.591 RESID 78 (V): CB 30.270 30.270 30.531 -0.261 RESID 78 (V): H 7.145 7.145 7.384 -0.239 RESID 79 (A): N 119.829 119.829 123.667 -3.838 RESID 79 (A): HA 3.863 3.863 3.938 -0.075 RESID 79 (A): C 179.511 179.511 179.545 -0.034 RESID 79 (A): CA 56.218 56.218 55.356 0.862 RESID 79 (A): CB 18.463 18.463 18.259 0.204 RESID 79 (A): H 8.040 8.040 7.651 0.389 RESID 80 (I): N 117.254 117.254 119.164 -1.910 RESID 80 (I): HA 3.635 3.635 3.669 -0.034 RESID 80 (I): C 178.887 178.887 178.223 0.664 RESID 80 (I): CA 65.287 65.287 63.866 1.421 RESID 80 (I): CB 38.870 38.870 37.322 1.548 RESID 80 (I): H 7.434 7.434 7.878 -0.444 RESID 81 (A): N 122.473 122.473 121.749 0.724 RESID 81 (A): HA 3.957 3.957 4.069 -0.112 RESID 81 (A): C 178.999 178.999 179.725 -0.726 RESID 81 (A): CA 54.892 54.892 54.767 0.126 RESID 81 (A): CB 19.157 19.157 18.620 0.537 RESID 81 (A): H 8.528 8.528 8.113 0.415 RESID 82 (L): N 118.533 118.533 118.824 -0.291 RESID 82 (L): HA 4.089 4.089 3.968 0.121 RESID 82 (L): C 178.607 178.607 178.973 -0.366 RESID 82 (L): CA 57.813 57.813 57.721 0.091 RESID 82 (L): CB 42.664 42.664 41.713 0.951 RESID 82 (L): H 8.959 8.959 8.643 0.315 RESID 83 (K): N 117.856 117.856 119.003 -1.147 RESID 83 (K): HA 4.062 4.062 3.460 0.602 RESID 83 (K): C 178.808 178.808 178.377 0.431 RESID 83 (K): CA 60.462 60.462 58.501 1.961 RESID 83 (K): CB 32.416 32.416 32.148 0.268 RESID 83 (K): H 7.848 7.848 8.011 -0.163 RESID 84 (A): N 120.485 120.485 120.525 -0.040 RESID 84 (A): HA 4.266 4.266 4.251 0.015 RESID 84 (A): C 179.515 179.515 178.533 0.982 RESID 84 (A): CA 54.766 54.766 54.297 0.468 RESID 84 (A): CB 18.367 18.367 18.499 -0.132 RESID 84 (A): H 7.672 7.672 7.642 0.030 RESID 85 (A): N 120.214 120.214 121.636 -1.422 RESID 85 (A): HA 4.145 4.145 4.135 0.010 RESID 85 (A): C 179.546 179.546 179.050 0.496 RESID 85 (A): CA 54.454 54.454 55.236 -0.782 RESID 85 (A): CB 18.272 18.272 19.165 -0.893 RESID 85 (A): H 8.378 8.378 7.484 0.894 RESID 86 (H): N 116.570 116.570 116.809 -0.239 RESID 86 (H): HA 4.061 4.061 4.524 -0.463 RESID 86 (H): C 176.156 176.156 176.440 -0.284 RESID 86 (H): CA 58.740 58.740 58.399 0.341 RESID 86 (H): CB 30.666 30.666 30.067 0.599 RESID 86 (H): H 8.076 8.076 8.529 -0.453 RESID 87 (Y): N 118.553 118.553 120.648 -2.095 RESID 87 (Y): HA 4.260 4.260 4.390 -0.130 RESID 87 (Y): C 176.610 176.610 176.028 0.582 RESID 87 (Y): CA 59.697 59.697 56.475 3.222 RESID 87 (Y): CB 38.323 38.323 37.270 1.053 RESID 87 (Y): H 7.894 7.894 7.176 0.718 RESID 88 (H): N 116.416 116.416 115.381 1.035 RESID 88 (H): HA 4.557 4.557 4.327 0.230 RESID 88 (H): C 175.523 175.523 175.364 0.159 RESID 88 (H): CA 56.819 56.819 57.023 -0.204 RESID 88 (H): CB 29.863 29.863 27.389 2.474 RESID 88 (H): H 7.939 7.939 7.975 -0.036 RESID 89 (T): N 111.235 111.235 114.164 -2.929 RESID 89 (T): HA 4.209 4.209 4.021 0.188 RESID 89 (T): C 174.416 174.416 175.163 -0.747 RESID 89 (T): CA 62.637 62.637 64.191 -1.554 RESID 89 (T): CB 69.854 69.854 69.271 0.583 RESID 89 (T): H 7.695 7.695 7.967 -0.272 RESID 90 (H): N 120.273 120.273 115.107 5.166 RESID 90 (H): HA 4.583 4.583 4.786 -0.203 RESID 90 (H): C 174.189 174.189 174.115 0.074 RESID 90 (H): CA 56.108 56.108 56.128 -0.020 RESID 90 (H): CB 29.837 29.837 31.184 -1.347 RESID 90 (H): H 8.100 8.100 7.766 0.334 RESID 91 (K): N 122.167 122.167 119.560 2.607 RESID 91 (K): HA 4.224 4.224 4.607 -0.383 RESID 91 (K): C 175.189 175.189 175.459 -0.270 RESID 91 (K): CA 56.221 56.221 56.120 0.101 RESID 91 (K): CB 33.029 33.029 33.425 -0.396 RESID 91 (K): H 8.024 8.024 8.427 -0.403 N HA C CA CB H RESID 3 (K): -0.128 ----- ----- 1.844 -1.281 1.072 RESID 6 (E): ----- 0.202 2.744 0.345 0.550 ----- RESID 7 (H): 2.074 0.411 -0.416 1.562 0.212 -0.372 RESID 8 (L): -2.542 0.006 -0.714 0.454 -1.322 0.050 RESID 9 (E): -1.284 -0.338 -0.801 0.527 -0.184 -0.139 RESID 10 (G): -1.817 ----- -0.070 0.232 ----- 0.417 RESID 11 (I): -1.629 -0.244 -0.118 1.579 -0.646 0.036 RESID 12 (V): -0.484 -0.240 0.031 1.395 0.573 -0.304 RESID 13 (N): -2.362 0.074 0.925 0.270 -0.344 0.843 RESID 14 (I): 3.941 ----- -0.067 0.507 -0.105 0.304 RESID 15 (F): -1.490 ----- ----- 1.345 2.149 0.308 RESID 16 (H): ----- -0.138 0.576 -0.113 -0.839 ----- RESID 17 (Q): 1.147 ----- -0.310 0.126 -0.714 0.539 RESID 18 (Y): -1.529 ----- ----- 1.903 ----- -0.077 RESID 29 (S): ----- -0.331 -0.944 0.036 0.385 ----- RESID 30 (K): -1.292 0.109 0.162 2.350 -2.458 0.518 RESID 31 (G): -1.418 ----- 1.022 -0.166 ----- -0.170 RESID 32 (E): -0.159 0.221 0.649 1.134 2.345 0.021 RESID 33 (L): -2.919 0.178 0.030 0.089 0.434 1.337 RESID 34 (K): -0.498 0.051 0.392 0.977 -0.070 0.283 RESID 35 (Q): -1.379 0.270 -1.973 0.575 -0.231 -0.238 RESID 36 (L): -0.194 -1.161 0.427 1.826 -0.178 0.381 RESID 37 (L): -0.365 -0.199 -1.039 0.790 0.742 0.475 RESID 38 (T): -2.111 0.135 0.080 0.400 0.276 -0.508 RESID 39 (K): -2.979 0.040 0.905 -0.280 -0.054 0.311 RESID 40 (E): -7.452 0.613 1.193 -1.220 -0.184 -0.027 RESID 41 (L): -1.495 -0.257 -0.852 -0.170 1.365 -0.187 RESID 42 (A): -4.361 0.055 0.612 0.424 0.988 -1.438 RESID 43 (N): 1.065 0.059 0.022 0.581 0.511 0.571 RESID 44 (T): -0.519 -0.345 -0.814 1.577 -0.811 -0.091 RESID 45 (I): -1.844 -0.443 -0.229 -1.217 -1.734 -0.039 RESID 46 (K): -0.982 -0.105 -0.093 0.260 0.523 0.045 RESID 47 (N): -3.623 0.188 -0.273 -0.231 -0.461 -0.534 RESID 48 (I): -5.586 0.074 -1.053 -0.404 0.423 -0.364 RESID 49 (K): -0.874 -0.104 0.967 1.300 0.336 -0.383 RESID 50 (D): -1.652 -0.133 0.510 -0.749 -0.873 -0.391 RESID 51 (K): -1.605 -0.041 -0.339 0.411 0.509 -0.372 RESID 52 (A): -1.701 0.113 1.222 -0.145 0.711 0.274 RESID 53 (V): -0.882 0.036 0.149 -0.647 -0.048 -0.269 RESID 54 (I): -1.608 -0.033 0.207 -1.312 -0.709 -1.056 RESID 55 (D): -2.860 0.021 0.370 -0.254 -0.632 -0.150 RESID 56 (E): 0.864 0.074 0.439 0.231 0.263 -0.310 RESID 57 (I): 0.876 0.047 0.307 0.369 -0.288 0.810 RESID 58 (F): -0.976 -0.313 -1.324 1.166 0.247 0.103 RESID 59 (Q): -1.351 -0.049 0.226 0.191 0.376 -0.595 RESID 60 (G): -0.371 ----- 0.348 0.367 ----- 0.269 RESID 61 (L): -1.006 -0.008 1.689 -0.050 1.983 0.630 RESID 62 (D): -3.545 0.148 1.241 0.452 -1.064 -0.692 RESID 63 (A): 3.745 0.030 0.281 0.608 0.073 0.007 RESID 64 (N): -1.557 0.171 -0.446 -1.333 -1.607 -0.325 RESID 65 (Q): -2.164 -0.317 0.053 0.427 0.737 -0.029 RESID 66 (D): -1.005 0.139 1.100 -1.914 -1.019 0.112 RESID 67 (E): -1.703 -0.608 0.623 0.183 -1.089 1.473 RESID 68 (Q): -1.636 -0.131 -0.719 -0.724 0.165 0.296 RESID 69 (V): 6.665 ----- 1.175 0.722 -0.331 0.944 RESID 70 (D): 2.857 -0.238 -2.612 -1.354 -4.011 0.382 RESID 71 (F): -1.403 -0.781 -1.969 0.773 -0.072 -0.220 RESID 72 (Q): -4.354 -0.547 2.012 0.415 -0.467 -0.835 RESID 73 (E): 0.794 -0.063 0.446 0.103 1.144 -0.146 RESID 74 (F): -1.112 -0.385 -0.667 -0.984 0.172 0.118 RESID 75 (I): 0.451 -0.632 -0.475 0.876 -0.924 -0.100 RESID 76 (S): -3.055 -0.026 0.265 0.224 -0.131 -0.525 RESID 77 (L): -1.143 0.126 -0.155 -1.484 -1.171 -0.323 RESID 78 (V): 0.285 -0.468 -0.778 0.591 -0.261 -0.239 RESID 79 (A): -3.838 -0.075 -0.034 0.862 0.204 0.389 RESID 80 (I): -1.910 -0.034 0.664 1.421 1.548 -0.444 RESID 81 (A): 0.724 -0.112 -0.726 0.126 0.537 0.415 RESID 82 (L): -0.291 0.121 -0.366 0.091 0.951 0.315 RESID 83 (K): -1.147 0.602 0.431 1.961 0.268 -0.163 RESID 84 (A): -0.040 0.015 0.982 0.468 -0.132 0.030 RESID 85 (A): -1.422 0.010 0.496 -0.782 -0.893 0.894 RESID 86 (H): -0.239 -0.463 -0.284 0.341 0.599 -0.453 RESID 87 (Y): -2.095 -0.130 0.582 3.222 1.053 0.718 RESID 88 (H): 1.035 0.230 0.159 -0.204 2.474 -0.036 RESID 89 (T): -2.929 0.188 -0.747 -1.554 0.583 -0.272 RESID 90 (H): 5.166 -0.203 0.074 -0.020 -1.347 0.334 RESID 91 (K): 2.607 -0.383 -0.270 0.101 -0.396 -0.403 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 74 Average Difference: 0.941 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 75 Average Difference: 0.081 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 75 Average Difference: -0.069 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 78 Average Difference: -0.300 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 74 Average Difference: 0.090 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 74 Average Difference: -0.038 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.565 4.565 4.307 0.258 RESID 2 (T): C 174.673 174.673 173.486 1.187 RESID 2 (T): CA 61.576 61.576 61.482 0.094 RESID 2 (T): CB 66.138 66.138 69.847 -3.708 RESID 3 (K): N 120.222 120.222 122.476 -2.254 RESID 3 (K): CA 58.521 58.521 56.323 2.198 RESID 3 (K): CB 31.690 31.690 33.561 -1.871 RESID 3 (K): H 9.200 9.200 8.338 0.862 RESID 6 (E): HA 4.104 4.104 4.007 0.097 RESID 6 (E): C 180.470 180.470 177.548 2.922 RESID 6 (E): CA 59.835 59.835 59.812 0.023 RESID 6 (E): CB 29.651 29.651 29.465 0.186 RESID 7 (H): N 119.058 119.058 117.455 1.603 RESID 7 (H): HA 4.790 4.790 4.356 0.434 RESID 7 (H): C 177.658 177.658 178.106 -0.448 RESID 7 (H): CA 59.706 59.706 58.181 1.525 RESID 7 (H): CB 29.933 29.933 29.785 0.148 RESID 7 (H): H 7.849 7.849 8.558 -0.709 RESID 8 (L): N 117.004 117.004 120.025 -3.021 RESID 8 (L): HA 4.082 4.082 4.093 -0.011 RESID 8 (L): C 178.343 178.343 179.045 -0.702 RESID 8 (L): CA 58.328 58.328 58.178 0.149 RESID 8 (L): CB 40.708 40.708 41.923 -1.215 RESID 8 (L): H 8.193 8.193 7.924 0.269 RESID 9 (E): N 117.814 117.814 118.956 -1.142 RESID 9 (E): HA 3.830 3.830 4.136 -0.306 RESID 9 (E): C 178.601 178.601 179.387 -0.786 RESID 9 (E): CA 59.424 59.424 59.484 -0.060 RESID 9 (E): CB 29.311 29.311 29.413 -0.102 RESID 9 (E): H 8.360 8.360 8.491 -0.131 RESID 10 (G): N 106.127 106.127 107.815 -1.688 RESID 10 (G): C 175.996 175.996 176.323 -0.327 RESID 10 (G): CA 46.933 46.933 46.744 0.189 RESID 10 (G): H 7.946 7.946 7.562 0.384 RESID 11 (I): N 120.980 120.980 122.859 -1.879 RESID 11 (I): HA 3.649 3.649 3.954 -0.305 RESID 11 (I): C 177.411 177.411 177.911 -0.500 RESID 11 (I): CA 66.602 66.602 64.943 1.659 RESID 11 (I): CB 37.470 37.470 38.197 -0.727 RESID 11 (I): H 7.627 7.627 7.697 -0.070 RESID 12 (V): N 119.322 119.322 119.899 -0.577 RESID 12 (V): HA 3.536 3.536 3.803 -0.267 RESID 12 (V): C 178.052 178.052 178.027 0.025 RESID 12 (V): CA 67.433 67.433 66.213 1.220 RESID 12 (V): CB 31.442 31.442 30.768 0.674 RESID 12 (V): H 7.785 7.785 8.365 -0.580 RESID 13 (N): N 117.258 117.258 119.420 -2.162 RESID 13 (N): HA 4.636 4.636 4.594 0.042 RESID 13 (N): C 178.709 178.709 177.792 0.917 RESID 13 (N): CA 56.426 56.426 56.075 0.350 RESID 13 (N): CB 38.158 38.158 38.578 -0.420 RESID 13 (N): H 8.801 8.801 7.913 0.888 RESID 14 (I): N 121.397 121.397 116.912 4.485 RESID 14 (I): C 177.379 177.379 177.337 0.042 RESID 14 (I): CA 65.162 65.162 64.685 0.477 RESID 14 (I): CB 37.368 37.368 37.507 -0.139 RESID 14 (I): H 8.354 8.354 7.819 0.535 RESID 15 (F): N 119.519 119.519 122.124 -2.605 RESID 15 (F): CA 63.141 63.141 61.872 1.269 RESID 15 (F): CB 40.761 40.761 38.518 2.243 RESID 15 (F): H 8.217 8.217 7.834 0.383 RESID 16 (H): HA 4.381 4.381 4.070 0.311 RESID 16 (H): C 176.628 176.628 176.222 0.406 RESID 16 (H): CA 57.904 57.904 59.131 -1.227 RESID 16 (H): CB 29.175 29.175 30.034 -0.859 RESID 17 (Q): N 118.990 118.990 117.400 1.590 RESID 17 (Q): C 177.654 177.654 177.544 0.110 RESID 17 (Q): CA 58.554 58.554 57.910 0.644 RESID 17 (Q): CB 28.563 28.563 28.880 -0.317 RESID 17 (Q): H 8.271 8.271 7.601 0.670 RESID 18 (Y): N 113.437 113.437 113.567 -0.130 RESID 18 (Y): CA 60.686 60.686 57.357 3.329 RESID 18 (Y): H 7.295 7.295 7.507 -0.212 RESID 29 (S): HA 4.784 4.784 5.100 -0.316 RESID 29 (S): C 174.623 174.623 175.684 -1.061 RESID 29 (S): CA 57.281 57.281 56.493 0.787 RESID 29 (S): CB 65.512 65.512 65.034 0.478 RESID 30 (K): N 121.648 121.648 121.778 -0.130 RESID 30 (K): HA 3.474 3.474 3.000 0.474 RESID 30 (K): C 178.587 178.587 178.269 0.318 RESID 30 (K): CA 61.548 61.548 59.069 2.479 RESID 30 (K): CB 29.092 29.092 31.493 -2.401 RESID 30 (K): H 9.160 9.160 8.547 0.613 RESID 31 (G): N 104.707 104.707 105.869 -1.162 RESID 31 (G): C 177.299 177.299 176.348 0.951 RESID 31 (G): CA 47.077 47.077 47.132 -0.055 RESID 31 (G): H 8.384 8.384 8.548 -0.164 RESID 32 (E): N 121.690 121.690 121.686 0.004 RESID 32 (E): HA 4.134 4.134 4.084 0.050 RESID 32 (E): C 178.989 178.989 178.522 0.467 RESID 32 (E): CA 59.293 59.293 58.257 1.036 RESID 32 (E): CB 31.281 31.281 29.090 2.191 RESID 32 (E): H 7.600 7.600 7.547 0.053 RESID 33 (L): N 118.564 118.564 121.563 -2.999 RESID 33 (L): HA 4.100 4.100 3.627 0.473 RESID 33 (L): C 178.219 178.219 178.084 0.135 RESID 33 (L): CA 57.834 57.834 57.387 0.447 RESID 33 (L): CB 42.489 42.489 41.924 0.565 RESID 33 (L): H 8.849 8.849 7.444 1.405 RESID 34 (K): N 118.827 118.827 119.579 -0.752 RESID 34 (K): HA 3.793 3.793 3.730 0.063 RESID 34 (K): C 179.113 179.113 178.715 0.398 RESID 34 (K): CA 60.922 60.922 60.015 0.907 RESID 34 (K): CB 32.022 32.022 32.050 -0.028 RESID 34 (K): H 8.692 8.692 8.461 0.231 RESID 35 (Q): N 118.707 118.707 120.137 -1.430 RESID 35 (Q): HA 4.222 4.222 3.955 0.267 RESID 35 (Q): C 176.213 176.213 178.194 -1.981 RESID 35 (Q): CA 59.489 59.489 58.884 0.605 RESID 35 (Q): CB 28.259 28.259 28.481 -0.222 RESID 35 (Q): H 7.641 7.641 7.738 -0.097 RESID 36 (L): N 120.554 120.554 120.389 0.165 RESID 36 (L): HA 2.783 2.783 3.959 -1.176 RESID 36 (L): C 179.360 179.360 178.989 0.371 RESID 36 (L): CA 59.798 59.798 57.901 1.897 RESID 36 (L): CB 41.857 41.857 41.992 -0.135 RESID 36 (L): H 7.820 7.820 7.602 0.218 RESID 37 (L): N 117.542 117.542 117.730 -0.188 RESID 37 (L): HA 3.689 3.689 3.942 -0.253 RESID 37 (L): C 178.394 178.394 179.435 -1.041 RESID 37 (L): CA 58.947 58.947 58.149 0.798 RESID 37 (L): CB 42.436 42.436 41.763 0.673 RESID 37 (L): H 9.069 9.069 8.599 0.470 RESID 38 (T): N 107.117 107.117 109.094 -1.977 RESID 38 (T): HA 4.177 4.177 4.095 0.082 RESID 38 (T): C 176.080 176.080 176.185 -0.105 RESID 38 (T): CA 65.578 65.578 65.174 0.404 RESID 38 (T): CB 69.186 69.186 68.824 0.362 RESID 38 (T): H 7.831 7.831 8.367 -0.536 RESID 39 (K): N 116.737 116.737 119.698 -2.961 RESID 39 (K): HA 4.427 4.427 4.383 0.044 RESID 39 (K): C 179.005 179.005 178.065 0.940 RESID 39 (K): CA 57.525 57.525 57.840 -0.315 RESID 39 (K): CB 33.416 33.416 33.499 -0.083 RESID 39 (K): H 8.061 8.061 7.787 0.274 RESID 40 (E): N 111.150 111.150 118.205 -7.055 RESID 40 (E): HA 5.037 5.037 4.394 0.643 RESID 40 (E): C 179.085 179.085 177.498 1.587 RESID 40 (E): CA 56.655 56.655 57.535 -0.880 RESID 40 (E): CB 30.830 30.830 30.801 0.029 RESID 40 (E): H 8.423 8.423 8.482 -0.059 RESID 41 (L): N 118.592 118.592 120.119 -1.527 RESID 41 (L): HA 4.375 4.375 4.614 -0.239 RESID 41 (L): C 177.414 177.414 177.844 -0.430 RESID 41 (L): CA 53.872 53.872 53.666 0.206 RESID 41 (L): CB 42.637 42.637 41.694 0.943 RESID 41 (L): H 7.588 7.588 7.739 -0.151 RESID 42 (A): N 119.305 119.305 123.822 -4.517 RESID 42 (A): HA 4.038 4.038 3.991 0.047 RESID 42 (A): C 177.989 177.989 177.247 0.742 RESID 42 (A): CA 55.064 55.064 54.603 0.461 RESID 42 (A): CB 19.532 19.532 18.665 0.867 RESID 42 (A): H 6.796 6.796 8.233 -1.437 RESID 43 (N): N 113.067 113.067 113.593 -0.526 RESID 43 (N): HA 4.888 4.888 4.811 0.077 RESID 43 (N): C 175.178 175.178 175.033 0.145 RESID 43 (N): CA 53.222 53.222 52.826 0.396 RESID 43 (N): CB 39.279 39.279 38.762 0.517 RESID 43 (N): H 9.156 9.156 8.334 0.822 RESID 44 (T): N 115.195 115.195 115.753 -0.558 RESID 44 (T): HA 4.147 4.147 4.504 -0.357 RESID 44 (T): C 173.309 173.309 173.769 -0.460 RESID 44 (T): CA 65.449 65.449 63.500 1.949 RESID 44 (T): CB 70.265 70.265 70.550 -0.285 RESID 44 (T): H 7.744 7.744 7.877 -0.133 RESID 45 (I): N 120.137 120.137 122.719 -2.582 RESID 45 (I): HA 4.218 4.218 4.386 -0.168 RESID 45 (I): C 175.119 175.119 175.715 -0.596 RESID 45 (I): CA 59.388 59.388 61.401 -2.013 RESID 45 (I): CB 37.743 37.743 38.806 -1.063 RESID 45 (I): H 7.406 7.406 7.400 0.006 RESID 46 (K): N 125.269 125.269 128.000 -2.731 RESID 46 (K): HA 4.106 4.106 4.145 -0.039 RESID 46 (K): C 176.721 176.721 176.431 0.290 RESID 46 (K): CA 57.389 57.389 57.587 -0.198 RESID 46 (K): CB 32.862 32.862 32.604 0.258 RESID 46 (K): H 8.269 8.269 8.434 -0.165 RESID 47 (N): N 114.847 114.847 117.505 -2.658 RESID 47 (N): HA 4.559 4.559 4.396 0.163 RESID 47 (N): C 175.329 175.329 176.000 -0.671 RESID 47 (N): CA 54.228 54.228 54.418 -0.190 RESID 47 (N): CB 37.152 37.152 37.282 -0.130 RESID 47 (N): H 8.657 8.657 8.961 -0.304 RESID 48 (I): N 112.663 112.663 117.719 -5.056 RESID 48 (I): HA 3.890 3.890 3.784 0.106 RESID 48 (I): C 174.089 174.089 175.298 -1.209 RESID 48 (I): CA 61.354 61.354 61.675 -0.321 RESID 48 (I): CB 38.299 38.299 37.845 0.454 RESID 48 (I): H 7.080 7.080 7.532 -0.452 RESID 49 (K): N 114.781 114.781 115.564 -0.783 RESID 49 (K): HA 4.176 4.176 4.266 -0.090 RESID 49 (K): C 176.784 176.784 175.831 0.953 RESID 49 (K): CA 56.874 56.874 55.732 1.142 RESID 49 (K): CB 32.225 32.225 31.942 0.283 RESID 49 (K): H 7.637 7.637 8.054 -0.417 RESID 50 (D): N 120.943 120.943 122.438 -1.495 RESID 50 (D): HA 4.587 4.587 4.740 -0.153 RESID 50 (D): C 176.654 176.654 176.099 0.555 RESID 50 (D): CA 54.057 54.057 54.636 -0.579 RESID 50 (D): CB 41.804 41.804 42.789 -0.985 RESID 50 (D): H 7.822 7.822 8.181 -0.359 RESID 51 (K): N 125.872 125.872 127.585 -1.713 RESID 51 (K): HA 3.906 3.906 3.937 -0.031 RESID 51 (K): C 177.317 177.317 177.694 -0.377 RESID 51 (K): CA 59.535 59.535 59.244 0.291 RESID 51 (K): CB 32.695 32.695 32.150 0.545 RESID 51 (K): H 8.537 8.537 8.928 -0.391 RESID 52 (A): N 119.034 119.034 120.112 -1.078 RESID 52 (A): HA 4.217 4.217 4.128 0.089 RESID 52 (A): C 180.462 180.462 179.015 1.447 RESID 52 (A): CA 54.727 54.727 54.858 -0.131 RESID 52 (A): CB 18.621 18.621 17.953 0.667 RESID 52 (A): H 8.494 8.494 8.374 0.120 RESID 53 (V): N 119.033 119.033 118.633 0.400 RESID 53 (V): HA 3.765 3.765 3.772 -0.007 RESID 53 (V): C 178.089 178.089 177.928 0.161 RESID 53 (V): CA 65.786 65.786 65.267 0.519 RESID 53 (V): CB 31.838 31.838 31.547 0.291 RESID 53 (V): H 7.426 7.426 7.132 0.294 RESID 54 (I): N 118.447 118.447 120.856 -2.409 RESID 54 (I): HA 3.560 3.560 3.578 -0.018 RESID 54 (I): C 177.675 177.675 177.486 0.189 RESID 54 (I): CA 64.200 64.200 65.994 -1.794 RESID 54 (I): CB 36.602 36.602 37.435 -0.834 RESID 54 (I): H 7.529 7.529 8.610 -1.081 RESID 55 (D): N 118.421 118.421 119.844 -1.423 RESID 55 (D): HA 4.319 4.319 4.362 -0.043 RESID 55 (D): C 178.704 178.704 178.454 0.250 RESID 55 (D): CA 58.095 58.095 58.241 -0.146 RESID 55 (D): CB 40.211 40.211 40.827 -0.616 RESID 55 (D): H 8.117 8.117 8.488 -0.371 RESID 56 (E): N 119.992 119.992 119.236 0.756 RESID 56 (E): HA 4.079 4.079 4.023 0.056 RESID 56 (E): C 179.945 179.945 179.461 0.484 RESID 56 (E): CA 59.549 59.549 59.295 0.254 RESID 56 (E): CB 29.686 29.686 29.443 0.243 RESID 56 (E): H 7.818 7.818 7.760 0.058 RESID 57 (I): N 120.599 120.599 119.685 0.914 RESID 57 (I): HA 3.754 3.754 3.755 -0.001 RESID 57 (I): C 178.258 178.258 178.002 0.256 RESID 57 (I): CA 65.137 65.137 64.737 0.400 RESID 57 (I): CB 37.785 37.785 38.126 -0.341 RESID 57 (I): H 8.473 8.473 7.623 0.850 RESID 58 (F): N 119.247 119.247 120.788 -1.541 RESID 58 (F): HA 3.672 3.672 4.040 -0.368 RESID 58 (F): C 176.228 176.228 177.378 -1.150 RESID 58 (F): CA 63.297 63.297 61.913 1.384 RESID 58 (F): CB 39.522 39.522 39.161 0.361 RESID 58 (F): H 8.743 8.743 8.785 -0.042 RESID 59 (Q): N 114.777 114.777 116.464 -1.687 RESID 59 (Q): HA 3.978 3.978 3.957 0.021 RESID 59 (Q): C 178.635 178.635 178.315 0.320 RESID 59 (Q): CA 58.663 58.663 58.442 0.221 RESID 59 (Q): CB 28.556 28.556 28.089 0.467 RESID 59 (Q): H 8.242 8.242 8.779 -0.537 RESID 60 (G): N 104.007 104.007 104.434 -0.427 RESID 60 (G): C 175.522 175.522 175.449 0.073 RESID 60 (G): CA 46.312 46.312 46.183 0.129 RESID 60 (G): H 7.868 7.868 7.519 0.349 RESID 61 (L): N 117.402 117.402 118.325 -0.923 RESID 61 (L): HA 4.281 4.281 4.289 -0.008 RESID 61 (L): C 179.073 179.073 177.236 1.837 RESID 61 (L): CA 55.473 55.473 55.531 -0.058 RESID 61 (L): CB 44.132 44.132 42.091 2.041 RESID 61 (L): H 7.740 7.740 7.154 0.586 RESID 62 (D): N 116.375 116.375 120.106 -3.731 RESID 62 (D): HA 4.548 4.548 4.389 0.159 RESID 62 (D): C 176.881 176.881 175.884 0.997 RESID 62 (D): CA 53.110 53.110 52.820 0.290 RESID 62 (D): CB 38.335 38.335 39.609 -1.274 RESID 62 (D): H 7.547 7.547 8.189 -0.642 RESID 63 (A): N 129.968 129.968 127.639 2.329 RESID 63 (A): HA 4.136 4.136 4.087 0.049 RESID 63 (A): C 178.577 178.577 178.597 -0.020 RESID 63 (A): CA 54.557 54.557 54.193 0.364 RESID 63 (A): CB 19.137 19.137 19.017 0.120 RESID 63 (A): H 8.109 8.109 8.174 -0.065 RESID 64 (N): N 111.009 111.009 115.803 -4.794 RESID 64 (N): HA 4.753 4.753 4.658 0.095 RESID 64 (N): C 174.635 174.635 174.992 -0.357 RESID 64 (N): CA 51.656 51.656 53.300 -1.644 RESID 64 (N): CB 36.949 36.949 38.444 -1.496 RESID 64 (N): H 7.812 7.812 8.324 -0.512 RESID 65 (Q): N 113.778 113.778 113.622 0.156 RESID 65 (Q): HA 4.004 4.004 4.189 -0.185 RESID 65 (Q): C 175.030 175.030 175.063 -0.033 RESID 65 (Q): CA 57.411 57.411 57.072 0.339 RESID 65 (Q): CB 26.515 26.515 26.452 0.063 RESID 65 (Q): H 7.713 7.713 7.831 -0.118 RESID 66 (D): N 117.958 117.958 119.421 -1.463 RESID 66 (D): HA 4.830 4.830 4.748 0.082 RESID 66 (D): C 177.234 177.234 175.756 1.478 RESID 66 (D): CA 52.870 52.870 54.348 -1.478 RESID 66 (D): CB 40.725 40.725 40.996 -0.271 RESID 66 (D): H 8.491 8.491 7.954 0.537 RESID 67 (E): N 115.206 115.206 117.969 -2.763 RESID 67 (E): HA 3.820 3.820 4.378 -0.558 RESID 67 (E): C 174.986 174.986 174.501 0.485 RESID 67 (E): CA 58.201 58.201 57.702 0.499 RESID 67 (E): CB 27.039 27.039 28.037 -0.998 RESID 67 (E): H 10.173 10.173 8.444 1.729 RESID 68 (Q): N 114.196 114.196 117.469 -3.273 RESID 68 (Q): HA 5.125 5.125 5.142 -0.017 RESID 68 (Q): C 174.434 174.434 174.448 -0.014 RESID 68 (Q): CA 53.899 53.899 54.678 -0.779 RESID 68 (Q): CB 32.178 32.178 32.443 -0.265 RESID 68 (Q): H 7.995 7.995 8.682 -0.687 RESID 69 (V): N 125.989 125.989 126.188 -0.199 RESID 69 (V): C 176.103 176.103 174.633 1.470 RESID 69 (V): CA 61.147 61.147 60.225 0.922 RESID 69 (V): CB 33.276 33.276 33.937 -0.661 RESID 69 (V): H 10.127 10.127 8.840 1.287 RESID 70 (D): N 128.294 128.294 129.852 -1.558 RESID 70 (D): HA 4.892 4.892 5.051 -0.159 RESID 70 (D): C 175.093 175.093 177.868 -2.775 RESID 70 (D): CA 52.619 52.619 52.787 -0.168 RESID 70 (D): CB 39.240 39.240 43.435 -4.195 RESID 70 (D): H 8.923 8.923 9.432 -0.509 RESID 71 (F): N 117.642 117.642 119.478 -1.836 RESID 71 (F): HA 3.190 3.190 3.601 -0.411 RESID 71 (F): C 176.226 176.226 177.576 -1.350 RESID 71 (F): CA 63.056 63.056 61.797 1.259 RESID 71 (F): CB 38.714 38.714 38.825 -0.111 RESID 71 (F): H 9.164 9.164 8.855 0.309 RESID 72 (Q): N 114.740 114.740 118.626 -3.886 RESID 72 (Q): HA 3.699 3.699 4.041 -0.342 RESID 72 (Q): C 179.845 179.845 177.932 1.913 RESID 72 (Q): CA 59.465 59.465 59.575 -0.110 RESID 72 (Q): CB 27.756 27.756 28.679 -0.923 RESID 72 (Q): H 7.792 7.792 9.087 -1.295 RESID 73 (E): N 120.553 120.553 119.394 1.159 RESID 73 (E): HA 4.045 4.045 4.127 -0.082 RESID 73 (E): C 179.372 179.372 179.142 0.230 RESID 73 (E): CA 58.743 58.743 58.636 0.107 RESID 73 (E): CB 29.922 29.922 29.464 0.458 RESID 73 (E): H 8.583 8.583 8.159 0.424 RESID 74 (F): N 120.120 120.120 121.855 -1.735 RESID 74 (F): HA 3.900 3.900 4.389 -0.489 RESID 74 (F): C 176.640 176.640 176.907 -0.267 RESID 74 (F): CA 60.448 60.448 61.505 -1.056 RESID 74 (F): CB 39.429 39.429 39.486 -0.056 RESID 74 (F): H 8.711 8.711 8.923 -0.212 RESID 75 (I): N 120.081 120.081 119.967 0.114 RESID 75 (I): HA 2.919 2.919 3.525 -0.606 RESID 75 (I): C 177.055 177.055 177.695 -0.640 RESID 75 (I): CA 65.937 65.937 65.259 0.678 RESID 75 (I): CB 36.768 36.768 37.675 -0.907 RESID 75 (I): H 7.569 7.569 8.160 -0.591 RESID 76 (S): N 112.918 112.918 115.665 -2.747 RESID 76 (S): HA 4.102 4.102 4.189 -0.087 RESID 76 (S): C 176.466 176.466 176.343 0.123 RESID 76 (S): CA 62.401 62.401 61.785 0.616 RESID 76 (S): CB 62.636 62.636 62.552 0.084 RESID 76 (S): H 7.311 7.311 7.851 -0.540 RESID 77 (L): N 121.419 121.419 122.738 -1.319 RESID 77 (L): HA 4.062 4.062 4.052 0.010 RESID 77 (L): C 177.621 177.621 178.129 -0.508 RESID 77 (L): CA 56.628 56.628 58.073 -1.445 RESID 77 (L): CB 40.382 40.382 41.297 -0.915 RESID 77 (L): H 7.248 7.248 7.927 -0.679 RESID 78 (V): N 118.776 118.776 117.950 0.826 RESID 78 (V): HA 3.034 3.034 3.554 -0.520 RESID 78 (V): C 176.890 176.890 177.982 -1.092 RESID 78 (V): CA 67.097 67.097 65.702 1.395 RESID 78 (V): CB 30.270 30.270 30.049 0.221 RESID 78 (V): H 7.145 7.145 7.832 -0.687 RESID 79 (A): N 119.829 119.829 124.188 -4.359 RESID 79 (A): HA 3.863 3.863 4.013 -0.150 RESID 79 (A): C 179.511 179.511 179.854 -0.343 RESID 79 (A): CA 56.218 56.218 55.485 0.733 RESID 79 (A): CB 18.463 18.463 18.100 0.363 RESID 79 (A): H 8.040 8.040 7.821 0.219 RESID 80 (I): N 117.254 117.254 119.102 -1.848 RESID 80 (I): HA 3.635 3.635 3.708 -0.073 RESID 80 (I): C 178.887 178.887 178.242 0.645 RESID 80 (I): CA 65.287 65.287 63.893 1.394 RESID 80 (I): CB 38.870 38.870 37.279 1.591 RESID 80 (I): H 7.434 7.434 8.307 -0.873 RESID 81 (A): N 122.473 122.473 122.058 0.415 RESID 81 (A): HA 3.957 3.957 4.069 -0.112 RESID 81 (A): C 178.999 178.999 179.687 -0.688 RESID 81 (A): CA 54.892 54.892 54.895 -0.003 RESID 81 (A): CB 19.157 19.157 18.571 0.586 RESID 81 (A): H 8.528 8.528 7.913 0.615 RESID 82 (L): N 118.533 118.533 118.768 -0.235 RESID 82 (L): HA 4.089 4.089 3.996 0.093 RESID 82 (L): C 178.607 178.607 179.086 -0.479 RESID 82 (L): CA 57.813 57.813 57.702 0.111 RESID 82 (L): CB 42.664 42.664 41.725 0.939 RESID 82 (L): H 8.959 8.959 8.663 0.296 RESID 83 (K): N 117.856 117.856 119.223 -1.367 RESID 83 (K): HA 4.062 4.062 3.804 0.258 RESID 83 (K): C 178.808 178.808 178.718 0.090 RESID 83 (K): CA 60.462 60.462 58.638 1.824 RESID 83 (K): CB 32.416 32.416 32.264 0.152 RESID 83 (K): H 7.848 7.848 8.329 -0.481 RESID 84 (A): N 120.485 120.485 121.102 -0.617 RESID 84 (A): HA 4.266 4.266 4.213 0.053 RESID 84 (A): C 179.515 179.515 178.705 0.810 RESID 84 (A): CA 54.766 54.766 54.580 0.186 RESID 84 (A): CB 18.367 18.367 18.406 -0.039 RESID 84 (A): H 7.672 7.672 7.677 -0.005 RESID 85 (A): N 120.214 120.214 121.433 -1.219 RESID 85 (A): HA 4.145 4.145 4.087 0.058 RESID 85 (A): C 179.546 179.546 179.014 0.532 RESID 85 (A): CA 54.454 54.454 55.170 -0.716 RESID 85 (A): CB 18.272 18.272 18.928 -0.656 RESID 85 (A): H 8.378 8.378 7.552 0.826 RESID 86 (H): N 116.570 116.570 117.301 -0.731 RESID 86 (H): HA 4.061 4.061 4.565 -0.504 RESID 86 (H): C 176.156 176.156 176.531 -0.375 RESID 86 (H): CA 58.740 58.740 58.556 0.184 RESID 86 (H): CB 30.666 30.666 30.122 0.544 RESID 86 (H): H 8.076 8.076 8.563 -0.487 RESID 87 (Y): N 118.553 118.553 120.798 -2.245 RESID 87 (Y): HA 4.260 4.260 4.319 -0.059 RESID 87 (Y): C 176.610 176.610 175.938 0.672 RESID 87 (Y): CA 59.697 59.697 55.567 4.130 RESID 87 (Y): CB 38.323 38.323 37.086 1.237 RESID 87 (Y): H 7.894 7.894 7.245 0.649 RESID 88 (H): N 116.416 116.416 115.649 0.767 RESID 88 (H): HA 4.557 4.557 4.336 0.221 RESID 88 (H): C 175.523 175.523 175.111 0.412 RESID 88 (H): CA 56.819 56.819 57.205 -0.386 RESID 88 (H): CB 29.863 29.863 27.290 2.573 RESID 88 (H): H 7.939 7.939 7.874 0.065 RESID 89 (T): N 111.235 111.235 114.041 -2.806 RESID 89 (T): HA 4.209 4.209 3.983 0.226 RESID 89 (T): C 174.416 174.416 174.790 -0.374 RESID 89 (T): CA 62.637 62.637 64.042 -1.405 RESID 89 (T): CB 69.854 69.854 69.188 0.666 RESID 89 (T): H 7.695 7.695 7.614 0.081 RESID 90 (H): N 120.273 120.273 116.149 4.124 RESID 90 (H): HA 4.583 4.583 4.763 -0.180 RESID 90 (H): C 174.189 174.189 174.465 -0.276 RESID 90 (H): CA 56.108 56.108 56.179 -0.071 RESID 90 (H): CB 29.837 29.837 31.692 -1.855 RESID 90 (H): H 8.100 8.100 7.312 0.788 RESID 91 (K): N 122.167 122.167 118.920 3.247 RESID 91 (K): HA 4.224 4.224 4.564 -0.340 RESID 91 (K): C 175.189 175.189 175.345 -0.156 RESID 91 (K): CA 56.221 56.221 56.501 -0.280 RESID 91 (K): CB 33.029 33.029 33.495 -0.466 RESID 91 (K): H 8.024 8.024 8.021 0.003 N HA C CA CB H RESID 3 (K): -2.254 ----- ----- 2.198 -1.871 0.862 RESID 6 (E): ----- 0.097 2.922 0.023 0.186 ----- RESID 7 (H): 1.603 0.434 -0.448 1.525 0.148 -0.709 RESID 8 (L): -3.021 -0.011 -0.702 0.149 -1.215 0.269 RESID 9 (E): -1.142 -0.306 -0.786 -0.060 -0.102 -0.131 RESID 10 (G): -1.688 ----- -0.327 0.189 ----- 0.384 RESID 11 (I): -1.879 -0.305 -0.500 1.659 -0.727 -0.070 RESID 12 (V): -0.577 -0.267 0.025 1.220 0.674 -0.580 RESID 13 (N): -2.162 0.042 0.917 0.350 -0.420 0.888 RESID 14 (I): 4.485 ----- 0.042 0.477 -0.139 0.535 RESID 15 (F): -2.605 ----- ----- 1.269 2.243 0.383 RESID 16 (H): ----- 0.311 0.406 -1.227 -0.859 ----- RESID 17 (Q): 1.590 ----- 0.110 0.644 -0.317 0.670 RESID 18 (Y): -0.130 ----- ----- 3.329 ----- -0.212 RESID 29 (S): ----- -0.316 -1.061 0.787 0.478 ----- RESID 30 (K): -0.130 0.474 0.318 2.479 -2.401 0.613 RESID 31 (G): -1.162 ----- 0.951 -0.055 ----- -0.164 RESID 32 (E): 0.004 0.050 0.467 1.036 2.191 0.053 RESID 33 (L): -2.999 0.473 0.135 0.447 0.565 1.405 RESID 34 (K): -0.752 0.063 0.398 0.907 -0.028 0.231 RESID 35 (Q): -1.430 0.267 -1.981 0.605 -0.222 -0.097 RESID 36 (L): 0.165 -1.176 0.371 1.897 -0.135 0.218 RESID 37 (L): -0.188 -0.253 -1.041 0.798 0.673 0.470 RESID 38 (T): -1.977 0.082 -0.105 0.404 0.362 -0.536 RESID 39 (K): -2.961 0.044 0.940 -0.315 -0.083 0.274 RESID 40 (E): -7.055 0.643 1.587 -0.880 0.029 -0.059 RESID 41 (L): -1.527 -0.239 -0.430 0.206 0.943 -0.151 RESID 42 (A): -4.517 0.047 0.742 0.461 0.867 -1.437 RESID 43 (N): -0.526 0.077 0.145 0.396 0.517 0.822 RESID 44 (T): -0.558 -0.357 -0.460 1.949 -0.285 -0.133 RESID 45 (I): -2.582 -0.168 -0.596 -2.013 -1.063 0.006 RESID 46 (K): -2.731 -0.039 0.290 -0.198 0.258 -0.165 RESID 47 (N): -2.658 0.163 -0.671 -0.190 -0.130 -0.304 RESID 48 (I): -5.056 0.106 -1.209 -0.321 0.454 -0.452 RESID 49 (K): -0.783 -0.090 0.953 1.142 0.283 -0.417 RESID 50 (D): -1.495 -0.153 0.555 -0.579 -0.985 -0.359 RESID 51 (K): -1.713 -0.031 -0.377 0.291 0.545 -0.391 RESID 52 (A): -1.078 0.089 1.447 -0.131 0.667 0.120 RESID 53 (V): 0.400 -0.007 0.161 0.519 0.291 0.294 RESID 54 (I): -2.409 -0.018 0.189 -1.794 -0.834 -1.081 RESID 55 (D): -1.423 -0.043 0.250 -0.146 -0.616 -0.371 RESID 56 (E): 0.756 0.056 0.484 0.254 0.243 0.058 RESID 57 (I): 0.914 -0.001 0.256 0.400 -0.341 0.850 RESID 58 (F): -1.541 -0.368 -1.150 1.384 0.361 -0.042 RESID 59 (Q): -1.687 0.021 0.320 0.221 0.467 -0.537 RESID 60 (G): -0.427 ----- 0.073 0.129 ----- 0.349 RESID 61 (L): -0.923 -0.008 1.837 -0.058 2.041 0.586 RESID 62 (D): -3.731 0.159 0.997 0.290 -1.274 -0.642 RESID 63 (A): 2.329 0.049 -0.020 0.364 0.120 -0.065 RESID 64 (N): -4.794 0.095 -0.357 -1.644 -1.496 -0.512 RESID 65 (Q): 0.156 -0.185 -0.033 0.339 0.063 -0.118 RESID 66 (D): -1.463 0.082 1.478 -1.478 -0.271 0.537 RESID 67 (E): -2.763 -0.558 0.485 0.499 -0.998 1.729 RESID 68 (Q): -3.273 -0.017 -0.014 -0.779 -0.265 -0.687 RESID 69 (V): -0.199 ----- 1.470 0.922 -0.661 1.287 RESID 70 (D): -1.558 -0.159 -2.775 -0.168 -4.195 -0.509 RESID 71 (F): -1.836 -0.411 -1.350 1.259 -0.111 0.309 RESID 72 (Q): -3.886 -0.342 1.913 -0.110 -0.923 -1.295 RESID 73 (E): 1.159 -0.082 0.230 0.107 0.458 0.424 RESID 74 (F): -1.735 -0.489 -0.267 -1.056 -0.056 -0.212 RESID 75 (I): 0.114 -0.606 -0.640 0.678 -0.907 -0.591 RESID 76 (S): -2.747 -0.087 0.123 0.616 0.084 -0.540 RESID 77 (L): -1.319 0.010 -0.508 -1.445 -0.915 -0.679 RESID 78 (V): 0.826 -0.520 -1.092 1.395 0.221 -0.687 RESID 79 (A): -4.359 -0.150 -0.343 0.733 0.363 0.219 RESID 80 (I): -1.848 -0.073 0.645 1.394 1.591 -0.873 RESID 81 (A): 0.415 -0.112 -0.688 -0.003 0.586 0.615 RESID 82 (L): -0.235 0.093 -0.479 0.111 0.939 0.296 RESID 83 (K): -1.367 0.258 0.090 1.824 0.152 -0.481 RESID 84 (A): -0.617 0.053 0.810 0.186 -0.039 -0.005 RESID 85 (A): -1.219 0.058 0.532 -0.716 -0.656 0.826 RESID 86 (H): -0.731 -0.504 -0.375 0.184 0.544 -0.487 RESID 87 (Y): -2.245 -0.059 0.672 4.130 1.237 0.649 RESID 88 (H): 0.767 0.221 0.412 -0.386 2.573 0.065 RESID 89 (T): -2.806 0.226 -0.374 -1.405 0.666 0.081 RESID 90 (H): 4.124 -0.180 -0.276 -0.071 -1.855 0.788 RESID 91 (K): 3.247 -0.340 -0.156 -0.280 -0.466 0.003 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 74 Average Difference: 1.208 +/- 1.976 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 75 Average Difference: 0.060 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 75 Average Difference: -0.090 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 78 Average Difference: -0.351 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 74 Average Difference: 0.088 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 74 Average Difference: -0.019 +/- 0.602 ppm