For BMRB entry 17865: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 122.843 -1.802 RESID 27 (D): HA 4.638 4.638 4.762 -0.124 RESID 27 (D): C 175.878 175.878 176.151 -0.273 RESID 27 (D): CA 54.382 54.382 54.525 -0.143 RESID 27 (D): CB 41.729 41.729 41.540 0.189 RESID 27 (D): H 8.639 8.639 8.304 0.335 RESID 28 (V): N 119.901 119.901 120.968 -1.067 RESID 28 (V): HA 4.033 4.033 4.023 0.010 RESID 28 (V): C 175.521 175.521 174.786 0.735 RESID 28 (V): CA 62.216 62.216 62.110 0.106 RESID 28 (V): CB 33.003 33.003 31.983 1.020 RESID 28 (V): H 8.113 8.113 7.310 0.803 RESID 29 (F): N 123.707 123.707 126.264 -2.557 RESID 29 (F): HA 4.656 4.656 4.658 -0.002 RESID 29 (F): C 174.874 174.874 175.255 -0.381 RESID 29 (F): CA 57.159 57.159 57.142 0.016 RESID 29 (F): CB 39.795 39.795 40.921 -1.126 RESID 29 (F): H 8.255 8.255 8.490 -0.235 RESID 30 (D): N 124.203 124.203 126.517 -2.314 RESID 30 (D): HA 4.838 4.838 4.722 0.116 RESID 30 (D): CA 52.385 52.385 53.629 -1.244 RESID 30 (D): CB 40.801 40.801 41.648 -0.847 RESID 30 (D): H 8.226 8.226 8.537 -0.311 RESID 31 (P): HA 4.537 4.537 4.661 -0.124 RESID 31 (P): CA 61.664 61.664 61.752 -0.088 RESID 31 (P): CB 30.826 30.826 31.324 -0.498 RESID 32 (P): HA 4.426 4.426 4.436 -0.010 RESID 32 (P): C 177.226 177.226 176.062 1.164 RESID 32 (P): CA 63.169 63.169 63.614 -0.445 RESID 32 (P): CB 31.948 31.948 31.400 0.548 RESID 33 (T): N 114.158 114.158 119.719 -5.561 RESID 33 (T): HA 4.195 4.195 4.271 -0.076 RESID 33 (T): C 174.468 174.468 173.692 0.776 RESID 33 (T): CA 62.110 62.110 62.326 -0.216 RESID 33 (T): CB 69.975 69.975 68.955 1.020 RESID 33 (T): H 8.096 8.096 8.249 -0.153 RESID 34 (Q): N 122.411 122.411 120.654 1.757 RESID 34 (Q): HA 4.263 4.263 3.981 0.282 RESID 34 (Q): C 175.445 175.445 174.952 0.493 RESID 34 (Q): CA 55.763 55.763 55.623 0.140 RESID 34 (Q): CB 29.691 29.691 27.585 2.106 RESID 34 (Q): H 8.278 8.278 7.681 0.597 RESID 35 (Y): N 121.048 121.048 122.280 -1.232 RESID 35 (Y): HA 4.520 4.520 4.535 -0.015 RESID 35 (Y): C 176.314 176.314 175.205 1.109 RESID 35 (Y): CA 57.972 57.972 57.137 0.835 RESID 35 (Y): CB 38.936 38.936 39.958 -1.022 RESID 35 (Y): H 8.227 8.227 7.566 0.661 RESID 36 (G): N 109.711 109.711 106.786 2.925 RESID 36 (G): C 174.128 174.128 173.472 0.656 RESID 36 (G): CA 45.212 45.212 45.607 -0.395 RESID 36 (G): H 8.247 8.247 8.207 0.040 RESID 37 (Y): N 120.302 120.302 115.318 4.984 RESID 37 (Y): HA 4.482 4.482 4.891 -0.409 RESID 37 (Y): C 175.864 175.864 174.018 1.846 RESID 37 (Y): CA 58.541 58.541 55.167 3.374 RESID 37 (Y): CB 38.715 38.715 39.258 -0.543 RESID 37 (Y): H 8.101 8.101 7.080 1.021 RESID 38 (D): N 121.883 121.883 120.607 1.276 RESID 38 (D): HA 4.486 4.486 4.224 0.262 RESID 38 (D): C 176.538 176.538 176.569 -0.031 RESID 38 (D): CA 54.223 54.223 54.682 -0.459 RESID 38 (D): CB 40.988 40.988 41.847 -0.859 RESID 38 (D): H 8.266 8.266 7.775 0.491 RESID 39 (G): N 107.705 107.705 111.362 -3.657 RESID 39 (G): C 173.822 173.822 173.303 0.519 RESID 39 (G): CA 45.404 45.404 44.855 0.549 RESID 39 (G): H 7.647 7.647 7.535 0.112 RESID 40 (K): N 121.621 121.621 121.341 0.280 RESID 40 (K): HA 4.575 4.575 4.873 -0.298 RESID 40 (K): CA 54.100 54.100 52.955 1.145 RESID 40 (K): CB 32.510 32.510 34.744 -2.234 RESID 40 (K): H 7.908 7.908 7.385 0.523 RESID 41 (P): HA 4.352 4.352 4.550 -0.198 RESID 41 (P): C 176.806 176.806 175.948 0.858 RESID 41 (P): CA 62.758 62.758 62.064 0.694 RESID 41 (P): CB 32.314 32.314 32.742 -0.428 RESID 42 (L): N 123.488 123.488 120.751 2.737 RESID 42 (L): HA 4.049 4.049 4.243 -0.194 RESID 42 (L): C 174.973 174.973 176.099 -1.126 RESID 42 (L): CA 55.436 55.436 56.064 -0.628 RESID 42 (L): CB 42.093 42.093 40.221 1.872 RESID 42 (L): H 8.499 8.499 8.042 0.457 RESID 43 (D): N 123.354 123.354 125.305 -1.951 RESID 43 (D): HA 4.498 4.498 4.779 -0.281 RESID 43 (D): C 175.947 175.947 176.169 -0.222 RESID 43 (D): CA 52.858 52.858 52.338 0.520 RESID 43 (D): CB 42.221 42.221 44.006 -1.785 RESID 43 (D): H 7.789 7.789 7.972 -0.183 RESID 44 (A): N 120.147 120.147 119.900 0.247 RESID 44 (A): HA 3.986 3.986 4.177 -0.191 RESID 44 (A): C 179.476 179.476 179.266 0.210 RESID 44 (A): CA 55.163 55.163 54.821 0.342 RESID 44 (A): CB 18.387 18.387 19.020 -0.634 RESID 44 (A): H 8.561 8.561 8.574 -0.013 RESID 45 (S): N 115.037 115.037 114.764 0.273 RESID 45 (S): HA 4.151 4.151 4.159 -0.008 RESID 45 (S): C 177.191 177.191 176.166 1.025 RESID 45 (S): CA 61.629 61.629 61.796 -0.167 RESID 45 (S): CB 62.804 62.804 63.136 -0.332 RESID 45 (S): H 8.466 8.466 8.737 -0.271 RESID 46 (F): N 125.030 125.030 121.623 3.407 RESID 46 (F): HA 4.231 4.231 4.289 -0.058 RESID 46 (F): C 176.850 176.850 176.734 0.116 RESID 46 (F): CA 60.806 60.806 60.921 -0.115 RESID 46 (F): CB 39.881 39.881 39.432 0.449 RESID 46 (F): H 8.034 8.034 7.762 0.272 RESID 47 (C): N 113.943 113.943 116.925 -2.982 RESID 47 (C): HA 4.251 4.251 4.246 0.005 RESID 47 (C): C 176.449 176.449 176.813 -0.364 RESID 47 (C): CA 53.600 53.600 59.332 -5.732 RESID 47 (C): CB 36.391 36.391 25.867 10.524 RESID 47 (C): H 7.691 7.691 7.762 -0.071 RESID 48 (R): N 119.958 119.958 120.944 -0.986 RESID 48 (R): HA 4.080 4.080 4.064 0.016 RESID 48 (R): C 177.904 177.904 178.085 -0.181 RESID 48 (R): CA 58.907 58.907 57.954 0.953 RESID 48 (R): CB 30.171 30.171 29.210 0.961 RESID 48 (R): H 7.628 7.628 7.974 -0.346 RESID 49 (T): N 106.445 106.445 113.155 -6.710 RESID 49 (T): HA 4.385 4.385 4.218 0.167 RESID 49 (T): C 174.758 174.758 174.581 0.177 RESID 49 (T): CA 61.573 61.573 62.786 -1.213 RESID 49 (T): CB 68.794 68.794 68.448 0.345 RESID 49 (T): H 7.307 7.307 7.505 -0.198 RESID 50 (A): N 122.242 122.242 121.813 0.429 RESID 50 (A): HA 4.404 4.404 4.344 0.060 RESID 50 (A): C 178.554 178.554 177.826 0.728 RESID 50 (A): CA 52.381 52.381 52.633 -0.252 RESID 50 (A): CB 18.395 18.395 19.854 -1.459 RESID 50 (A): H 7.401 7.401 7.436 -0.035 RESID 51 (G): N 110.604 110.604 107.477 3.127 RESID 51 (G): CA 47.022 47.022 46.778 0.244 RESID 51 (G): H 8.285 8.285 7.789 0.496 RESID 52 (S): HA 4.382 4.382 4.230 0.152 RESID 52 (S): C 175.774 175.774 176.489 -0.715 RESID 52 (S): CA 60.803 60.803 60.719 0.084 RESID 52 (S): CB 62.827 62.827 63.405 -0.578 RESID 53 (R): N 119.682 119.682 120.435 -0.753 RESID 53 (R): HA 4.880 4.880 4.907 -0.027 RESID 53 (R): C 175.796 175.796 177.243 -1.447 RESID 53 (R): CA 55.738 55.738 56.823 -1.085 RESID 53 (R): CB 30.237 30.237 30.274 -0.037 RESID 53 (R): H 7.894 7.894 7.925 -0.031 RESID 54 (E): N 122.318 122.318 121.234 1.084 RESID 54 (E): HA 3.595 3.595 4.095 -0.500 RESID 54 (E): C 177.523 177.523 177.747 -0.224 RESID 54 (E): CA 61.223 61.223 59.489 1.734 RESID 54 (E): CB 28.937 28.937 29.453 -0.516 RESID 54 (E): H 7.730 7.730 7.622 0.108 RESID 55 (K): N 118.377 118.377 117.946 0.431 RESID 55 (K): HA 3.828 3.828 4.065 -0.237 RESID 55 (K): C 179.205 179.205 178.958 0.247 RESID 55 (K): CA 60.427 60.427 59.201 1.226 RESID 55 (K): CB 31.601 31.601 32.368 -0.767 RESID 55 (K): H 8.659 8.659 7.479 1.180 RESID 56 (D): N 121.614 121.614 120.391 1.223 RESID 56 (D): HA 4.311 4.311 4.547 -0.236 RESID 56 (D): C 177.393 177.393 178.134 -0.741 RESID 56 (D): CA 57.316 57.316 57.931 -0.614 RESID 56 (D): CB 40.423 40.423 40.954 -0.531 RESID 56 (D): H 7.646 7.646 8.013 -0.367 RESID 57 (C): N 120.345 120.345 119.671 0.674 RESID 57 (C): HA 3.601 3.601 4.153 -0.552 RESID 57 (C): C 175.772 175.772 176.598 -0.826 RESID 57 (C): CA 60.197 60.197 60.511 -0.314 RESID 57 (C): CB 33.966 33.966 25.500 8.466 RESID 57 (C): H 8.042 8.042 8.054 -0.012 RESID 58 (R): N 120.293 120.293 119.792 0.501 RESID 58 (R): HA 3.676 3.676 4.014 -0.338 RESID 58 (R): C 179.633 179.633 178.163 1.470 RESID 58 (R): CA 60.386 60.386 59.156 1.230 RESID 58 (R): CB 29.841 29.841 29.340 0.501 RESID 58 (R): H 8.531 8.531 7.929 0.602 RESID 59 (K): N 121.166 121.166 119.396 1.770 RESID 59 (K): HA 4.036 4.036 4.279 -0.243 RESID 59 (K): C 179.220 179.220 178.268 0.952 RESID 59 (K): CA 59.530 59.530 57.984 1.546 RESID 59 (K): CB 32.110 32.110 32.374 -0.264 RESID 59 (K): H 7.633 7.633 7.667 -0.034 RESID 60 (D): N 122.166 122.166 120.609 1.557 RESID 60 (D): HA 4.431 4.431 4.440 -0.009 RESID 60 (D): C 179.709 179.709 178.536 1.173 RESID 60 (D): CA 57.703 57.703 57.560 0.142 RESID 60 (D): CB 40.672 40.672 41.056 -0.384 RESID 60 (D): H 8.221 8.221 7.963 0.258 RESID 61 (V): N 121.312 121.312 118.779 2.533 RESID 61 (V): HA 3.401 3.401 3.678 -0.277 RESID 61 (V): C 178.339 178.339 176.917 1.422 RESID 61 (V): CA 67.133 67.133 66.116 1.017 RESID 61 (V): CB 31.657 31.657 31.747 -0.090 RESID 61 (V): H 8.916 8.916 8.337 0.579 RESID 62 (Q): N 119.166 119.166 118.536 0.630 RESID 62 (Q): HA 3.942 3.942 4.145 -0.203 RESID 62 (Q): C 177.293 177.293 177.837 -0.544 RESID 62 (Q): CA 58.280 58.280 57.985 0.295 RESID 62 (Q): CB 28.371 28.371 28.683 -0.312 RESID 62 (Q): H 7.697 7.697 7.480 0.217 RESID 63 (A): N 118.964 118.964 122.511 -3.547 RESID 63 (A): HA 4.242 4.242 4.214 0.028 RESID 63 (A): C 177.221 177.221 177.483 -0.262 RESID 63 (A): CA 53.137 53.137 53.483 -0.345 RESID 63 (A): CB 18.897 18.897 19.402 -0.505 RESID 63 (A): H 7.508 7.508 7.663 -0.155 RESID 64 (C): N 119.081 119.081 118.559 0.522 RESID 64 (C): HA 4.953 4.953 4.581 0.372 RESID 64 (C): C 172.052 172.052 174.858 -2.806 RESID 64 (C): CA 51.880 51.880 58.953 -7.073 RESID 64 (C): CB 34.328 34.328 25.458 8.870 RESID 64 (C): H 7.354 7.354 8.052 -0.698 RESID 65 (D): N 124.167 124.167 128.038 -3.871 RESID 65 (D): HA 4.325 4.325 4.495 -0.170 RESID 65 (D): C 176.496 176.496 177.323 -0.827 RESID 65 (D): CA 56.724 56.724 56.701 0.023 RESID 65 (D): CB 41.313 41.313 42.071 -0.758 RESID 65 (D): H 8.142 8.142 8.566 -0.424 RESID 66 (K): N 118.844 118.844 119.270 -0.426 RESID 66 (K): HA 4.524 4.524 4.044 0.480 RESID 66 (K): C 175.586 175.586 177.967 -2.381 RESID 66 (K): CA 55.275 55.275 58.538 -3.264 RESID 66 (K): CB 32.598 32.598 32.139 0.459 RESID 66 (K): H 7.858 7.858 8.612 -0.754 RESID 67 (K): N 126.081 126.081 114.327 11.754 RESID 67 (K): HA 3.915 3.915 3.629 0.286 RESID 67 (K): C 174.665 174.665 175.948 -1.283 RESID 67 (K): CA 57.827 57.827 58.830 -1.003 RESID 67 (K): CB 34.059 34.059 31.083 2.976 RESID 67 (K): H 8.790 8.790 8.382 0.408 RESID 68 (Y): N 114.138 114.138 117.006 -2.868 RESID 68 (Y): HA 5.259 5.259 4.881 0.378 RESID 68 (Y): C 175.767 175.767 176.269 -0.502 RESID 68 (Y): CA 55.880 55.880 57.519 -1.639 RESID 68 (Y): CB 42.363 42.363 40.511 1.852 RESID 68 (Y): H 7.294 7.294 8.110 -0.816 RESID 69 (D): N 121.807 121.807 121.670 0.137 RESID 69 (D): HA 4.640 4.640 4.561 0.079 RESID 69 (D): C 177.812 177.812 177.693 0.119 RESID 69 (D): CA 52.110 52.110 54.822 -2.712 RESID 69 (D): CB 41.440 41.440 43.226 -1.786 RESID 69 (D): H 8.995 8.995 8.754 0.241 RESID 70 (D): N 116.686 116.686 122.330 -5.644 RESID 70 (D): HA 4.424 4.424 4.403 0.021 RESID 70 (D): C 177.054 177.054 177.375 -0.321 RESID 70 (D): CA 56.381 56.381 56.396 -0.015 RESID 70 (D): CB 40.248 40.248 40.953 -0.705 RESID 70 (D): H 8.369 8.369 8.734 -0.365 RESID 71 (Q): N 117.949 117.949 116.463 1.486 RESID 71 (Q): HA 4.456 4.456 4.330 0.126 RESID 71 (Q): C 176.273 176.273 176.930 -0.657 RESID 71 (Q): CA 55.367 55.367 55.447 -0.080 RESID 71 (Q): CB 29.330 29.330 29.257 0.073 RESID 71 (Q): H 8.274 8.274 8.670 -0.396 RESID 72 (G): N 108.369 108.369 106.819 1.550 RESID 72 (G): C 174.145 174.145 174.152 -0.007 RESID 72 (G): CA 45.823 45.823 44.846 0.977 RESID 72 (G): H 8.174 8.174 8.122 0.052 RESID 73 (R): N 121.554 121.554 119.730 1.824 RESID 73 (R): HA 4.485 4.485 4.489 -0.004 RESID 73 (R): C 176.855 176.855 175.885 0.970 RESID 73 (R): CA 55.289 55.289 54.241 1.048 RESID 73 (R): CB 30.558 30.558 31.083 -0.525 RESID 73 (R): H 8.462 8.462 8.081 0.381 RESID 74 (E): N 122.784 122.784 120.638 2.146 RESID 74 (E): HA 4.483 4.483 4.294 0.189 RESID 74 (E): C 178.098 178.098 176.903 1.195 RESID 74 (E): CA 57.184 57.184 57.491 -0.307 RESID 74 (E): CB 30.777 30.777 30.130 0.647 RESID 74 (E): H 8.703 8.703 8.647 0.056 RESID 75 (T): N 114.563 114.563 115.716 -1.153 RESID 75 (T): HA 4.212 4.212 4.521 -0.309 RESID 75 (T): C 175.170 175.170 175.715 -0.545 RESID 75 (T): CA 60.589 60.589 60.085 0.504 RESID 75 (T): CB 70.952 70.952 70.605 0.348 RESID 75 (T): H 7.717 7.717 7.912 -0.195 RESID 76 (A): N 122.097 122.097 122.677 -0.580 RESID 76 (A): HA 4.038 4.038 4.039 -0.001 RESID 76 (A): C 181.906 181.906 178.863 3.043 RESID 76 (A): CA 55.654 55.654 54.901 0.753 RESID 76 (A): CB 17.993 17.993 18.390 -0.397 RESID 76 (A): H 8.734 8.734 8.705 0.029 RESID 77 (C): N 115.347 115.347 117.260 -1.913 RESID 77 (C): HA 4.480 4.480 4.319 0.161 RESID 77 (C): C 176.299 176.299 176.798 -0.499 RESID 77 (C): CA 57.701 57.701 60.032 -2.331 RESID 77 (C): CB 35.631 35.631 25.872 9.758 RESID 77 (C): H 9.073 9.073 7.975 1.098 RESID 78 (A): N 128.517 128.517 122.864 5.653 RESID 78 (A): HA 3.855 3.855 3.902 -0.047 RESID 78 (A): C 178.736 178.736 179.089 -0.353 RESID 78 (A): CA 55.633 55.633 55.082 0.551 RESID 78 (A): CB 19.191 19.191 17.978 1.213 RESID 78 (A): H 7.174 7.174 8.086 -0.912 RESID 79 (K): N 118.706 118.706 119.498 -0.792 RESID 79 (K): HA 3.803 3.803 4.202 -0.399 RESID 79 (K): C 179.611 179.611 179.097 0.514 RESID 79 (K): CA 59.725 59.725 58.937 0.788 RESID 79 (K): CB 32.653 32.653 32.545 0.108 RESID 79 (K): H 8.313 8.313 7.861 0.452 RESID 80 (G): N 104.822 104.822 107.304 -2.482 RESID 80 (G): C 176.504 176.504 176.079 0.425 RESID 80 (G): CA 46.839 46.839 46.899 -0.060 RESID 80 (G): H 8.175 8.175 7.722 0.453 RESID 81 (I): N 123.697 123.697 123.180 0.517 RESID 81 (I): HA 3.795 3.795 3.801 -0.006 RESID 81 (I): C 177.334 177.334 177.503 -0.169 RESID 81 (I): CA 65.281 65.281 64.814 0.467 RESID 81 (I): CB 38.335 38.335 38.143 0.192 RESID 81 (I): H 7.590 7.590 7.399 0.191 RESID 82 (R): N 118.161 118.161 119.045 -0.884 RESID 82 (R): HA 3.935 3.935 4.119 -0.184 RESID 82 (R): C 178.662 178.662 178.189 0.473 RESID 82 (R): CA 59.702 59.702 59.466 0.236 RESID 82 (R): CB 29.899 29.899 29.442 0.457 RESID 82 (R): H 7.569 7.569 7.828 -0.259 RESID 83 (E): N 115.085 115.085 117.325 -2.240 RESID 83 (E): HA 4.031 4.031 4.141 -0.110 RESID 83 (E): C 178.224 178.224 178.163 0.061 RESID 83 (E): CA 58.304 58.304 58.002 0.302 RESID 83 (E): CB 30.031 30.031 29.331 0.700 RESID 83 (E): H 7.786 7.786 7.689 0.097 RESID 84 (K): N 119.183 119.183 119.075 0.108 RESID 84 (K): HA 3.830 3.830 4.029 -0.199 RESID 84 (K): C 177.933 177.933 178.315 -0.382 RESID 84 (K): CA 59.043 59.043 58.551 0.492 RESID 84 (K): CB 33.650 33.650 33.007 0.643 RESID 84 (K): H 7.968 7.968 7.545 0.423 RESID 85 (Y): N 113.663 113.663 114.877 -1.214 RESID 85 (Y): HA 4.703 4.703 4.508 0.195 RESID 85 (Y): C 174.729 174.729 175.484 -0.755 RESID 85 (Y): CA 57.202 57.202 56.310 0.892 RESID 85 (Y): CB 37.902 37.902 36.788 1.114 RESID 85 (Y): H 7.562 7.562 7.736 -0.174 RESID 86 (K): N 121.862 121.862 122.909 -1.047 RESID 86 (K): HA 4.512 4.512 4.440 0.072 RESID 86 (K): CA 54.942 54.942 55.496 -0.554 RESID 86 (K): CB 32.102 32.102 33.056 -0.954 RESID 86 (K): H 7.222 7.222 7.676 -0.454 RESID 87 (P): HA 4.323 4.323 4.484 -0.161 RESID 87 (P): C 176.576 176.576 175.857 0.719 RESID 87 (P): CA 63.020 63.020 61.806 1.214 RESID 87 (P): CB 32.240 32.240 32.785 -0.545 RESID 88 (A): N 125.029 125.029 123.615 1.414 RESID 88 (A): HA 4.254 4.254 4.338 -0.084 RESID 88 (A): C 177.301 177.301 176.527 0.774 RESID 88 (A): CA 52.281 52.281 52.072 0.209 RESID 88 (A): CB 19.202 19.202 17.579 1.623 RESID 88 (A): H 8.329 8.329 8.245 0.084 RESID 89 (V): N 121.843 121.843 119.793 2.050 RESID 89 (V): HA 3.944 3.944 4.519 -0.575 RESID 89 (V): C 174.791 174.791 174.457 0.334 RESID 89 (V): CA 61.981 61.981 60.946 1.035 RESID 89 (V): CB 33.485 33.485 35.073 -1.588 RESID 89 (V): H 8.075 8.075 7.825 0.250 RESID 90 (V): N 125.399 125.399 118.095 7.304 RESID 90 (V): HA 4.138 4.138 4.542 -0.404 RESID 90 (V): C 174.340 174.340 174.385 -0.045 RESID 90 (V): CA 61.162 61.162 61.933 -0.771 RESID 90 (V): CB 33.866 33.866 31.706 2.160 RESID 90 (V): H 8.229 8.229 8.151 0.078 RESID 91 (Y): N 124.848 124.848 127.032 -2.184 RESID 91 (Y): HA 4.771 4.771 5.115 -0.344 RESID 91 (Y): C 176.658 176.658 176.628 0.030 RESID 91 (Y): CA 58.084 58.084 57.305 0.779 RESID 91 (Y): CB 41.535 41.535 42.247 -0.712 RESID 91 (Y): H 9.145 9.145 8.541 0.604 RESID 92 (G): N 106.185 106.185 109.288 -3.103 RESID 92 (G): C 175.681 175.681 174.842 0.839 RESID 92 (G): CA 43.975 43.975 43.461 0.514 RESID 92 (G): H 8.730 8.730 8.923 -0.193 RESID 93 (Y): N 121.815 121.815 117.976 3.839 RESID 93 (Y): HA 3.975 3.975 4.354 -0.379 RESID 93 (Y): C 176.035 176.035 176.582 -0.547 RESID 93 (Y): CA 61.046 61.046 59.558 1.488 RESID 93 (Y): CB 38.425 38.425 38.035 0.390 RESID 93 (Y): H 8.711 8.711 8.464 0.247 RESID 94 (D): N 115.507 115.507 119.220 -3.713 RESID 94 (D): HA 4.288 4.288 4.218 0.070 RESID 94 (D): C 177.063 177.063 177.219 -0.156 RESID 94 (D): CA 53.011 53.011 55.023 -2.012 RESID 94 (D): CB 40.167 40.167 40.012 0.155 RESID 94 (D): H 8.010 8.010 7.642 0.368 RESID 95 (G): N 107.196 107.196 107.142 0.054 RESID 95 (G): C 173.936 173.936 173.860 0.076 RESID 95 (G): CA 45.392 45.392 45.673 -0.281 RESID 95 (G): H 7.986 7.986 7.812 0.174 RESID 96 (K): N 121.258 121.258 118.688 2.570 RESID 96 (K): HA 4.784 4.784 4.783 0.001 RESID 96 (K): CA 54.114 54.114 52.559 1.555 RESID 96 (K): CB 31.762 31.762 33.819 -2.057 RESID 96 (K): H 7.877 7.877 7.543 0.334 RESID 97 (P): C 177.170 177.170 175.585 1.585 RESID 97 (P): CA 63.137 63.137 61.648 1.489 RESID 97 (P): CB 32.240 32.240 29.845 2.395 RESID 98 (L): N 123.503 123.503 119.274 4.229 RESID 98 (L): HA 4.360 4.360 4.394 -0.034 RESID 98 (L): C 176.354 176.354 176.449 -0.095 RESID 98 (L): CA 53.927 53.927 54.100 -0.173 RESID 98 (L): CB 42.272 42.272 42.065 0.207 RESID 98 (L): H 8.850 8.850 7.372 1.478 RESID 99 (D): N 122.212 122.212 123.096 -0.884 RESID 99 (D): HA 4.597 4.597 4.739 -0.142 RESID 99 (D): C 175.819 175.819 175.297 0.522 RESID 99 (D): CA 53.856 53.856 53.532 0.324 RESID 99 (D): CB 40.989 40.989 39.501 1.488 RESID 99 (D): H 8.517 8.517 8.543 -0.026 RESID 100 (L): N 125.874 125.874 117.039 8.835 RESID 100 (L): HA 4.366 4.366 4.566 -0.200 RESID 100 (L): C 178.426 178.426 177.022 1.404 RESID 100 (L): CA 53.631 53.631 56.426 -2.795 RESID 100 (L): CB 40.676 40.676 41.522 -0.846 RESID 100 (L): H 8.281 8.281 7.528 0.753 RESID 101 (G): N 110.604 110.604 110.122 0.482 RESID 101 (G): C 176.936 176.936 175.425 1.511 RESID 101 (G): CA 47.827 47.827 47.581 0.246 RESID 101 (G): H 8.914 8.914 8.429 0.485 RESID 102 (F): N 117.639 117.639 115.509 2.130 RESID 102 (F): HA 4.381 4.381 4.798 -0.417 RESID 102 (F): C 177.878 177.878 175.468 2.410 RESID 102 (F): CA 59.139 59.139 57.717 1.422 RESID 102 (F): CB 36.935 36.935 38.698 -1.763 RESID 102 (F): H 7.992 7.992 7.752 0.240 RESID 103 (C): N 121.136 121.136 117.473 3.663 RESID 103 (C): HA 4.385 4.385 4.713 -0.328 RESID 103 (C): C 172.780 172.780 175.760 -2.980 RESID 103 (C): CA 53.696 53.696 58.843 -5.147 RESID 103 (C): CB 34.237 34.237 29.410 4.827 RESID 103 (C): H 7.362 7.362 7.858 -0.496 RESID 104 (T): N 114.773 114.773 117.041 -2.268 RESID 104 (T): HA 3.984 3.984 4.155 -0.171 RESID 104 (T): C 176.624 176.624 175.696 0.928 RESID 104 (T): CA 65.180 65.180 64.961 0.219 RESID 104 (T): CB 69.062 69.062 68.743 0.319 RESID 104 (T): H 7.864 7.864 8.209 -0.345 RESID 105 (L): N 119.785 119.785 119.820 -0.035 RESID 105 (L): HA 4.331 4.331 4.333 -0.002 RESID 105 (L): C 177.208 177.208 177.829 -0.621 RESID 105 (L): CA 55.453 55.453 56.072 -0.619 RESID 105 (L): CB 41.293 41.293 40.751 0.542 RESID 105 (L): H 7.238 7.238 8.071 -0.833 RESID 106 (A): N 119.309 119.309 120.829 -1.520 RESID 106 (A): HA 4.527 4.527 4.360 0.167 RESID 106 (A): C 178.769 178.769 178.824 -0.055 RESID 106 (A): CA 52.049 52.049 53.288 -1.239 RESID 106 (A): CB 18.820 18.820 20.125 -1.305 RESID 106 (A): H 7.432 7.432 7.729 -0.297 RESID 107 (G): N 109.793 109.793 106.434 3.359 RESID 107 (G): CA 47.119 47.119 45.367 1.752 RESID 107 (G): H 7.918 7.918 7.783 0.135 RESID 108 (I): HA 4.266 4.266 4.066 0.200 RESID 108 (I): CA 63.263 63.263 63.004 0.259 RESID 108 (I): CB 38.261 38.261 38.027 0.234 RESID 109 (R): HA 4.755 4.755 4.149 0.606 RESID 109 (R): C 181.344 181.344 178.086 3.258 RESID 109 (R): CA 55.939 55.939 56.430 -0.491 RESID 109 (R): CB 30.283 30.283 28.270 2.013 RESID 110 (E): N 122.944 122.944 120.959 1.985 RESID 110 (E): HA 3.617 3.617 4.185 -0.568 RESID 110 (E): C 177.797 177.797 178.617 -0.820 RESID 110 (E): CA 60.728 60.728 59.656 1.072 RESID 110 (E): CB 28.871 28.871 29.279 -0.408 RESID 110 (E): H 8.003 8.003 7.391 0.612 RESID 111 (V): N 117.101 117.101 118.395 -1.294 RESID 111 (V): HA 3.511 3.511 3.695 -0.184 RESID 111 (V): C 177.710 177.710 177.856 -0.146 RESID 111 (V): CA 66.430 66.430 66.458 -0.028 RESID 111 (V): CB 31.213 31.213 31.474 -0.261 RESID 111 (V): H 8.106 8.106 7.631 0.475 RESID 112 (D): N 122.242 122.242 120.510 1.732 RESID 112 (D): HA 4.304 4.304 4.492 -0.188 RESID 112 (D): C 176.912 176.912 178.293 -1.381 RESID 112 (D): CA 57.417 57.417 58.139 -0.722 RESID 112 (D): CB 40.476 40.476 40.879 -0.403 RESID 112 (D): H 7.401 7.401 7.429 -0.028 RESID 113 (C): N 120.819 120.819 117.091 3.728 RESID 113 (C): HA 3.309 3.309 4.213 -0.904 RESID 113 (C): C 175.270 175.270 176.898 -1.628 RESID 113 (C): CA 59.759 59.759 60.826 -1.067 RESID 113 (C): CB 33.835 33.835 26.102 7.734 RESID 113 (C): H 7.785 7.785 8.061 -0.276 RESID 114 (R): N 118.654 118.654 121.220 -2.566 RESID 114 (R): HA 3.641 3.641 4.056 -0.415 RESID 114 (R): C 179.018 179.018 177.808 1.210 RESID 114 (R): CA 60.193 60.193 59.131 1.062 RESID 114 (R): CB 29.713 29.713 29.995 -0.282 RESID 114 (R): H 8.142 8.142 7.873 0.269 RESID 115 (K): N 120.964 120.964 117.822 3.142 RESID 115 (K): HA 4.030 4.030 4.173 -0.143 RESID 115 (K): C 180.092 180.092 178.993 1.099 RESID 115 (K): CA 59.568 59.568 59.115 0.453 RESID 115 (K): CB 32.221 32.221 32.470 -0.249 RESID 115 (K): H 7.936 7.936 7.630 0.306 RESID 116 (D): N 121.690 121.690 119.432 2.258 RESID 116 (D): HA 4.513 4.513 4.559 -0.046 RESID 116 (D): C 179.419 179.419 178.287 1.132 RESID 116 (D): CA 57.237 57.237 56.226 1.011 RESID 116 (D): CB 40.648 40.648 40.713 -0.065 RESID 116 (D): H 8.558 8.558 7.697 0.861 RESID 117 (A): N 122.784 122.784 122.845 -0.061 RESID 117 (A): HA 4.023 4.023 3.983 0.040 RESID 117 (A): C 178.789 178.789 177.915 0.874 RESID 117 (A): CA 55.051 55.051 55.015 0.036 RESID 117 (A): CB 19.175 19.175 18.600 0.575 RESID 117 (A): H 8.703 8.703 7.968 0.735 RESID 118 (Q): N 115.510 115.510 114.798 0.712 RESID 118 (Q): HA 3.944 3.944 4.194 -0.250 RESID 118 (Q): C 178.745 178.745 177.953 0.792 RESID 118 (Q): CA 58.482 58.482 57.838 0.644 RESID 118 (Q): CB 28.397 28.397 28.262 0.135 RESID 118 (Q): H 7.664 7.664 8.113 -0.449 RESID 119 (T): N 110.110 110.110 116.535 -6.425 RESID 119 (T): HA 4.237 4.237 4.255 -0.018 RESID 119 (T): C 175.861 175.861 175.586 0.275 RESID 119 (T): CA 64.604 64.604 64.766 -0.162 RESID 119 (T): CB 69.716 69.716 69.009 0.707 RESID 119 (T): H 7.726 7.726 8.038 -0.312 RESID 120 (C): N 118.523 118.523 121.098 -2.575 RESID 120 (C): HA 4.733 4.733 4.509 0.224 RESID 120 (C): C 175.165 175.165 175.022 0.143 RESID 120 (C): CA 52.973 52.973 58.081 -5.108 RESID 120 (C): CB 36.731 36.731 25.216 11.515 RESID 120 (C): H 7.756 7.756 8.382 -0.626 RESID 121 (D): N 119.081 119.081 123.355 -4.274 RESID 121 (D): HA 4.678 4.678 4.466 0.212 RESID 121 (D): CA 56.224 56.224 56.100 0.124 RESID 121 (D): CB 42.731 42.731 40.902 1.829 RESID 121 (D): H 7.354 7.354 8.232 -0.878 RESID 122 (K): HA 3.575 3.575 4.472 -0.897 RESID 122 (K): C 175.510 175.510 178.242 -2.732 RESID 122 (K): CA 57.839 57.839 57.531 0.308 RESID 122 (K): CB 30.750 30.750 33.862 -3.112 RESID 123 (K): N 119.980 119.980 119.603 0.377 RESID 123 (K): HA 4.294 4.294 4.416 -0.122 RESID 123 (K): C 176.968 176.968 177.696 -0.728 RESID 123 (K): CA 55.904 55.904 57.773 -1.869 RESID 123 (K): CB 33.232 33.232 33.190 0.042 RESID 123 (K): H 7.799 7.799 8.278 -0.479 RESID 124 (Y): N 122.378 122.378 121.046 1.332 RESID 124 (Y): HA 3.895 3.895 4.312 -0.417 RESID 124 (Y): C 177.126 177.126 177.757 -0.631 RESID 124 (Y): CA 60.211 60.211 60.033 0.178 RESID 124 (Y): CB 38.271 38.271 38.406 -0.135 RESID 124 (Y): H 8.536 8.536 8.249 0.287 RESID 125 (E): N 118.610 118.610 116.986 1.624 RESID 125 (E): HA 4.268 4.268 3.951 0.317 RESID 125 (E): C 177.387 177.387 178.062 -0.675 RESID 125 (E): CA 55.759 55.759 56.732 -0.973 RESID 125 (E): CB 27.321 27.321 28.604 -1.283 RESID 125 (E): H 8.385 8.385 8.740 -0.355 RESID 126 (S): N 115.949 115.949 116.388 -0.439 RESID 126 (S): HA 3.959 3.959 4.070 -0.111 RESID 126 (S): C 176.047 176.047 176.031 0.016 RESID 126 (S): CA 62.439 62.439 61.866 0.573 RESID 126 (S): CB 63.299 63.299 62.981 0.318 RESID 126 (S): H 7.823 7.823 7.780 0.043 RESID 127 (D): N 120.920 120.920 120.859 0.061 RESID 127 (D): HA 4.407 4.407 4.362 0.045 RESID 127 (D): C 178.234 178.234 177.967 0.267 RESID 127 (D): CA 57.411 57.411 57.388 0.023 RESID 127 (D): CB 39.716 39.716 40.855 -1.139 RESID 127 (D): H 8.683 8.683 8.075 0.608 RESID 128 (K): N 121.753 121.753 118.447 3.306 RESID 128 (K): HA 4.004 4.004 4.122 -0.118 RESID 128 (K): C 179.395 179.395 178.781 0.614 RESID 128 (K): CA 59.471 59.471 58.082 1.389 RESID 128 (K): CB 32.401 32.401 31.714 0.687 RESID 128 (K): H 7.771 7.771 8.094 -0.323 RESID 129 (C): N 120.109 120.109 119.833 0.276 RESID 129 (C): HA 4.194 4.194 4.219 -0.025 RESID 129 (C): C 176.779 176.779 176.596 0.183 RESID 129 (C): CA 59.790 59.790 61.409 -1.619 RESID 129 (C): CB 36.879 36.879 25.952 10.927 RESID 129 (C): H 7.973 7.973 8.387 -0.414 RESID 130 (L): N 121.804 121.804 121.753 0.051 RESID 130 (L): HA 4.090 4.090 3.898 0.192 RESID 130 (L): C 179.373 179.373 178.721 0.652 RESID 130 (L): CA 57.368 57.368 58.001 -0.633 RESID 130 (L): CB 42.098 42.098 42.017 0.081 RESID 130 (L): H 8.666 8.666 8.182 0.484 RESID 131 (N): N 118.535 118.535 116.344 2.191 RESID 131 (N): HA 4.238 4.238 4.414 -0.176 RESID 131 (N): C 177.830 177.830 177.223 0.607 RESID 131 (N): CA 56.256 56.256 56.476 -0.220 RESID 131 (N): CB 37.817 37.817 38.500 -0.683 RESID 131 (N): H 8.438 8.438 8.007 0.431 RESID 132 (A): N 121.485 121.485 120.671 0.814 RESID 132 (A): HA 4.219 4.219 4.239 -0.020 RESID 132 (A): C 180.726 180.726 178.337 2.389 RESID 132 (A): CA 54.963 54.963 54.081 0.882 RESID 132 (A): CB 17.821 17.821 18.918 -1.097 RESID 132 (A): H 7.541 7.541 7.489 0.052 RESID 133 (I): N 120.979 120.979 116.857 4.122 RESID 133 (I): HA 3.931 3.931 3.944 -0.013 RESID 133 (I): C 178.114 178.114 177.568 0.546 RESID 133 (I): CA 63.353 63.353 61.833 1.520 RESID 133 (I): CB 36.454 36.454 37.564 -1.110 RESID 133 (I): H 7.551 7.551 7.399 0.152 RESID 134 (K): N 121.415 121.415 119.622 1.793 RESID 134 (K): HA 3.588 3.588 4.165 -0.577 RESID 134 (K): C 179.561 179.561 179.210 0.351 RESID 134 (K): CA 60.108 60.108 59.816 0.291 RESID 134 (K): CB 32.161 32.161 32.216 -0.055 RESID 134 (K): H 8.414 8.414 7.647 0.767 RESID 135 (E): N 116.099 116.099 117.609 -1.510 RESID 135 (E): HA 3.929 3.929 4.219 -0.290 RESID 135 (E): C 178.239 178.239 178.669 -0.430 RESID 135 (E): CA 58.646 58.646 58.423 0.223 RESID 135 (E): CB 29.638 29.638 28.938 0.700 RESID 135 (E): H 7.473 7.473 8.097 -0.624 RESID 136 (K): N 119.805 119.805 119.691 0.114 RESID 136 (K): HA 3.906 3.906 4.011 -0.105 RESID 136 (K): C 177.600 177.600 176.466 1.134 RESID 136 (K): CA 58.749 58.749 57.590 1.159 RESID 136 (K): CB 33.238 33.238 32.327 0.911 RESID 136 (K): H 7.540 7.540 7.591 -0.051 RESID 137 (Y): N 114.768 114.768 115.056 -0.288 RESID 137 (Y): HA 4.523 4.523 4.629 -0.106 RESID 137 (Y): C 174.690 174.690 174.699 -0.009 RESID 137 (Y): CA 58.359 58.359 56.406 1.953 RESID 137 (Y): CB 38.328 38.328 37.632 0.696 RESID 137 (Y): H 7.488 7.488 7.415 0.073 RESID 138 (K): N 123.694 123.694 124.528 -0.834 RESID 138 (K): HA 4.501 4.501 4.339 0.162 RESID 138 (K): CA 55.282 55.282 55.242 0.040 RESID 138 (K): CB 32.124 32.124 33.039 -0.915 RESID 138 (K): H 7.217 7.217 7.183 0.034 RESID 139 (P): HA 4.452 4.452 4.512 -0.060 RESID 139 (P): C 176.974 176.974 176.469 0.505 RESID 139 (P): CA 63.189 63.189 62.724 0.465 RESID 139 (P): CB 32.251 32.251 30.911 1.340 RESID 140 (V): N 121.098 121.098 119.370 1.728 RESID 140 (V): HA 4.102 4.102 4.247 -0.145 RESID 140 (V): C 176.207 176.207 176.337 -0.130 RESID 140 (V): CA 62.356 62.356 62.143 0.213 RESID 140 (V): CB 33.256 33.256 31.409 1.847 RESID 140 (V): H 8.272 8.272 7.854 0.418 RESID 141 (V): N 124.167 124.167 120.557 3.610 RESID 141 (V): HA 4.122 4.122 4.267 -0.145 RESID 141 (V): C 175.415 175.415 175.991 -0.576 RESID 141 (V): CA 61.731 61.731 61.856 -0.125 RESID 141 (V): CB 33.145 33.145 33.056 0.089 RESID 141 (V): H 8.142 8.142 7.523 0.619 RESID 142 (D): N 126.737 126.737 125.182 1.555 RESID 142 (D): HA 4.812 4.812 4.810 0.002 RESID 142 (D): CA 52.217 52.217 52.350 -0.133 RESID 142 (D): CB 41.368 41.368 40.534 0.834 RESID 142 (D): H 8.419 8.419 8.323 0.096 RESID 143 (P): HA 4.411 4.411 4.426 -0.015 RESID 143 (P): C 176.662 176.662 176.222 0.440 RESID 143 (P): CA 63.247 63.247 62.618 0.629 RESID 143 (P): CB 32.310 32.310 32.428 -0.118 RESID 144 (N): N 119.287 119.287 118.808 0.479 RESID 144 (N): HA 4.947 4.947 4.772 0.175 RESID 144 (N): CA 51.633 51.633 52.326 -0.693 RESID 144 (N): CB 38.859 38.859 37.950 0.909 RESID 144 (N): H 8.432 8.432 8.328 0.104 RESID 145 (P): HA 4.680 4.680 4.658 0.022 RESID 145 (P): CA 61.640 61.640 62.447 -0.807 RESID 145 (P): CB 30.918 30.918 31.424 -0.506 RESID 146 (P): HA 4.377 4.377 4.486 -0.109 RESID 146 (P): C 175.876 175.876 175.620 0.256 RESID 146 (P): CA 63.174 63.174 62.947 0.227 RESID 146 (P): CB 31.939 31.939 31.224 0.715 N HA C CA CB H RESID 28 (V): -1.067 0.010 0.735 0.106 1.020 0.803 RESID 29 (F): -2.557 -0.002 -0.381 0.016 -1.126 -0.235 RESID 30 (D): -2.314 0.116 ----- -1.244 -0.847 -0.311 RESID 31 (P): ----- -0.124 ----- -0.088 -0.498 ----- RESID 32 (P): ----- -0.010 1.164 -0.445 0.548 ----- RESID 33 (T): -5.561 -0.076 0.776 -0.216 1.020 -0.153 RESID 34 (Q): 1.757 0.282 0.493 0.140 2.106 0.597 RESID 35 (Y): -1.232 -0.015 1.109 0.835 -1.022 0.661 RESID 36 (G): 2.925 ----- 0.656 -0.395 ----- 0.040 RESID 37 (Y): 4.984 -0.409 1.846 3.374 -0.543 1.021 RESID 38 (D): 1.276 0.262 -0.031 -0.459 -0.859 0.491 RESID 39 (G): -3.657 ----- 0.519 0.549 ----- 0.112 RESID 40 (K): 0.280 -0.298 ----- 1.145 -2.234 0.523 RESID 41 (P): ----- -0.198 0.858 0.694 -0.428 ----- RESID 42 (L): 2.737 -0.194 -1.126 -0.628 1.872 0.457 RESID 43 (D): -1.951 -0.281 -0.222 0.520 -1.785 -0.183 RESID 44 (A): 0.247 -0.191 0.210 0.342 -0.634 -0.013 RESID 45 (S): 0.273 -0.008 1.025 -0.167 -0.332 -0.271 RESID 46 (F): 3.407 -0.058 0.116 -0.115 0.449 0.272 RESID 47 (C): -2.982 0.005 -0.364 -5.732 10.524 -0.071 RESID 48 (R): -0.986 0.016 -0.181 0.953 0.961 -0.346 RESID 49 (T): -6.710 0.167 0.177 -1.213 0.345 -0.198 RESID 50 (A): 0.429 0.060 0.728 -0.252 -1.459 -0.035 RESID 51 (G): 3.127 ----- ----- 0.244 ----- 0.496 RESID 52 (S): ----- 0.152 -0.715 0.084 -0.578 ----- RESID 53 (R): -0.753 -0.027 -1.447 -1.085 -0.037 -0.031 RESID 54 (E): 1.084 -0.500 -0.224 1.734 -0.516 0.108 RESID 55 (K): 0.431 -0.237 0.247 1.226 -0.767 1.180 RESID 56 (D): 1.223 -0.236 -0.741 -0.614 -0.531 -0.367 RESID 57 (C): 0.674 -0.552 -0.826 -0.314 8.466 -0.012 RESID 58 (R): 0.501 -0.338 1.470 1.230 0.501 0.602 RESID 59 (K): 1.770 -0.243 0.952 1.546 -0.264 -0.034 RESID 60 (D): 1.557 -0.009 1.173 0.142 -0.384 0.258 RESID 61 (V): 2.533 -0.277 1.422 1.017 -0.090 0.579 RESID 62 (Q): 0.630 -0.203 -0.544 0.295 -0.312 0.217 RESID 63 (A): -3.547 0.028 -0.262 -0.345 -0.505 -0.155 RESID 64 (C): 0.522 0.372 -2.806 -7.073 8.870 -0.698 RESID 65 (D): -3.871 -0.170 -0.827 0.023 -0.758 -0.424 RESID 66 (K): -0.426 0.480 -2.381 -3.264 0.459 -0.754 RESID 67 (K): 11.754 0.286 -1.283 -1.003 2.976 0.408 RESID 68 (Y): -2.868 0.378 -0.502 -1.639 1.852 -0.816 RESID 69 (D): 0.137 0.079 0.119 -2.712 -1.786 0.241 RESID 70 (D): -5.644 0.021 -0.321 -0.015 -0.705 -0.365 RESID 71 (Q): 1.486 0.126 -0.657 -0.080 0.073 -0.396 RESID 72 (G): 1.550 ----- -0.007 0.977 ----- 0.052 RESID 73 (R): 1.824 -0.004 0.970 1.048 -0.525 0.381 RESID 74 (E): 2.146 0.189 1.195 -0.307 0.647 0.056 RESID 75 (T): -1.153 -0.309 -0.545 0.504 0.348 -0.195 RESID 76 (A): -0.580 -0.001 3.043 0.753 -0.397 0.029 RESID 77 (C): -1.913 0.161 -0.499 -2.331 9.758 1.098 RESID 78 (A): 5.653 -0.047 -0.353 0.551 1.213 -0.912 RESID 79 (K): -0.792 -0.399 0.514 0.788 0.108 0.452 RESID 80 (G): -2.482 ----- 0.425 -0.060 ----- 0.453 RESID 81 (I): 0.517 -0.006 -0.169 0.467 0.192 0.191 RESID 82 (R): -0.884 -0.184 0.473 0.236 0.457 -0.259 RESID 83 (E): -2.240 -0.110 0.061 0.302 0.700 0.097 RESID 84 (K): 0.108 -0.199 -0.382 0.492 0.643 0.423 RESID 85 (Y): -1.214 0.195 -0.755 0.892 1.114 -0.174 RESID 86 (K): -1.047 0.072 ----- -0.554 -0.954 -0.454 RESID 87 (P): ----- -0.161 0.719 1.214 -0.545 ----- RESID 88 (A): 1.414 -0.084 0.774 0.209 1.623 0.084 RESID 89 (V): 2.050 -0.575 0.334 1.035 -1.588 0.250 RESID 90 (V): 7.304 -0.404 -0.045 -0.771 2.160 0.078 RESID 91 (Y): -2.184 -0.344 0.030 0.779 -0.712 0.604 RESID 92 (G): -3.103 ----- 0.839 0.514 ----- -0.193 RESID 93 (Y): 3.839 -0.379 -0.547 1.488 0.390 0.247 RESID 94 (D): -3.713 0.070 -0.156 -2.012 0.155 0.368 RESID 95 (G): 0.054 ----- 0.076 -0.281 ----- 0.174 RESID 96 (K): 2.570 0.001 ----- 1.555 -2.057 0.334 RESID 97 (P): ----- ----- 1.585 1.489 2.395 ----- RESID 98 (L): 4.229 -0.034 -0.095 -0.173 0.207 1.478 RESID 99 (D): -0.884 -0.142 0.522 0.324 1.488 -0.026 RESID 100 (L): 8.835 -0.200 1.404 -2.795 -0.846 0.753 RESID 101 (G): 0.482 ----- 1.511 0.246 ----- 0.485 RESID 102 (F): 2.130 -0.417 2.410 1.422 -1.763 0.240 RESID 103 (C): 3.663 -0.328 -2.980 -5.147 4.827 -0.496 RESID 104 (T): -2.268 -0.171 0.928 0.219 0.319 -0.345 RESID 105 (L): -0.035 -0.002 -0.621 -0.619 0.542 -0.833 RESID 106 (A): -1.520 0.167 -0.055 -1.239 -1.305 -0.297 RESID 107 (G): 3.359 ----- ----- 1.752 ----- 0.135 RESID 108 (I): ----- 0.200 ----- 0.259 0.234 ----- RESID 109 (R): ----- 0.606 3.258 -0.491 2.013 ----- RESID 110 (E): 1.985 -0.568 -0.820 1.072 -0.408 0.612 RESID 111 (V): -1.294 -0.184 -0.146 -0.028 -0.261 0.475 RESID 112 (D): 1.732 -0.188 -1.381 -0.722 -0.403 -0.028 RESID 113 (C): 3.728 -0.904 -1.628 -1.067 7.734 -0.276 RESID 114 (R): -2.566 -0.415 1.210 1.062 -0.282 0.269 RESID 115 (K): 3.142 -0.143 1.099 0.453 -0.249 0.306 RESID 116 (D): 2.258 -0.046 1.132 1.011 -0.065 0.861 RESID 117 (A): -0.061 0.040 0.874 0.036 0.575 0.735 RESID 118 (Q): 0.712 -0.250 0.792 0.644 0.135 -0.449 RESID 119 (T): -6.425 -0.018 0.275 -0.162 0.707 -0.312 RESID 120 (C): -2.575 0.224 0.143 -5.108 11.515 -0.626 RESID 121 (D): -4.274 0.212 ----- 0.124 1.829 -0.878 RESID 122 (K): ----- -0.897 -2.732 0.308 -3.112 ----- RESID 123 (K): 0.377 -0.122 -0.728 -1.869 0.042 -0.479 RESID 124 (Y): 1.332 -0.417 -0.631 0.178 -0.135 0.287 RESID 125 (E): 1.624 0.317 -0.675 -0.973 -1.283 -0.355 RESID 126 (S): -0.439 -0.111 0.016 0.573 0.318 0.043 RESID 127 (D): 0.061 0.045 0.267 0.023 -1.139 0.608 RESID 128 (K): 3.306 -0.118 0.614 1.389 0.687 -0.323 RESID 129 (C): 0.276 -0.025 0.183 -1.619 10.927 -0.414 RESID 130 (L): 0.051 0.192 0.652 -0.633 0.081 0.484 RESID 131 (N): 2.191 -0.176 0.607 -0.220 -0.683 0.431 RESID 132 (A): 0.814 -0.020 2.389 0.882 -1.097 0.052 RESID 133 (I): 4.122 -0.013 0.546 1.520 -1.110 0.152 RESID 134 (K): 1.793 -0.577 0.351 0.291 -0.055 0.767 RESID 135 (E): -1.510 -0.290 -0.430 0.223 0.700 -0.624 RESID 136 (K): 0.114 -0.105 1.134 1.159 0.911 -0.051 RESID 137 (Y): -0.288 -0.106 -0.009 1.953 0.696 0.073 RESID 138 (K): -0.834 0.162 ----- 0.040 -0.915 0.034 RESID 139 (P): ----- -0.060 0.505 0.465 1.340 ----- RESID 140 (V): 1.728 -0.145 -0.130 0.213 1.847 0.418 RESID 141 (V): 3.610 -0.145 -0.576 -0.125 0.089 0.619 RESID 142 (D): 1.555 0.002 ----- -0.133 0.834 0.096 RESID 143 (P): ----- -0.015 0.440 0.629 -0.118 ----- RESID 144 (N): 0.479 0.175 ----- -0.693 0.909 0.104 RESID 145 (P): ----- 0.022 ----- -0.807 -0.506 ----- RESID 146 (P): ----- -0.109 0.256 0.227 0.715 ----- DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 107 Average Difference: -0.376 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 128 Average Difference: 0.047 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 107 Average Difference: -0.160 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 120 Average Difference: 0.083 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 2.697 ppm Count: 111 Average Difference: -0.674 +/- 2.623 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 107 Average Difference: -0.097 +/- 0.463 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 119.305 1.736 RESID 27 (D): HA 4.638 4.638 5.041 -0.403 RESID 27 (D): C 175.878 175.878 176.201 -0.323 RESID 27 (D): CA 54.382 54.382 55.483 -1.101 RESID 27 (D): CB 41.729 41.729 41.607 0.122 RESID 27 (D): H 8.639 8.639 8.845 -0.206 RESID 28 (V): N 119.901 119.901 118.934 0.967 RESID 28 (V): HA 4.033 4.033 4.260 -0.227 RESID 28 (V): C 175.521 175.521 174.055 1.466 RESID 28 (V): CA 62.216 62.216 61.492 0.724 RESID 28 (V): CB 33.003 33.003 32.924 0.079 RESID 28 (V): H 8.113 8.113 8.190 -0.077 RESID 29 (F): N 123.707 123.707 124.107 -0.400 RESID 29 (F): HA 4.656 4.656 4.883 -0.227 RESID 29 (F): C 174.874 174.874 173.974 0.900 RESID 29 (F): CA 57.159 57.159 56.968 0.191 RESID 29 (F): CB 39.795 39.795 40.236 -0.441 RESID 29 (F): H 8.255 8.255 7.832 0.423 RESID 30 (D): N 124.203 124.203 124.215 -0.012 RESID 30 (D): HA 4.838 4.838 4.751 0.087 RESID 30 (D): CA 52.385 52.385 53.352 -0.967 RESID 30 (D): CB 40.801 40.801 41.414 -0.613 RESID 30 (D): H 8.226 8.226 8.560 -0.334 RESID 31 (P): HA 4.537 4.537 4.634 -0.097 RESID 31 (P): CA 61.664 61.664 61.831 -0.167 RESID 31 (P): CB 30.826 30.826 31.253 -0.427 RESID 32 (P): HA 4.426 4.426 4.326 0.100 RESID 32 (P): C 177.226 177.226 176.316 0.910 RESID 32 (P): CA 63.169 63.169 63.123 0.046 RESID 32 (P): CB 31.948 31.948 31.653 0.295 RESID 33 (T): N 114.158 114.158 119.550 -5.392 RESID 33 (T): HA 4.195 4.195 4.040 0.155 RESID 33 (T): C 174.468 174.468 174.278 0.190 RESID 33 (T): CA 62.110 62.110 62.474 -0.363 RESID 33 (T): CB 69.975 69.975 68.916 1.058 RESID 33 (T): H 8.096 8.096 8.188 -0.092 RESID 34 (Q): N 122.411 122.411 125.739 -3.328 RESID 34 (Q): HA 4.263 4.263 4.027 0.236 RESID 34 (Q): C 175.445 175.445 175.170 0.275 RESID 34 (Q): CA 55.763 55.763 55.834 -0.071 RESID 34 (Q): CB 29.691 29.691 27.555 2.136 RESID 34 (Q): H 8.278 8.278 8.404 -0.126 RESID 35 (Y): N 121.048 121.048 123.377 -2.329 RESID 35 (Y): HA 4.520 4.520 4.168 0.352 RESID 35 (Y): C 176.314 176.314 175.916 0.398 RESID 35 (Y): CA 57.972 57.972 59.466 -1.494 RESID 35 (Y): CB 38.936 38.936 38.717 0.219 RESID 35 (Y): H 8.227 8.227 7.598 0.629 RESID 36 (G): N 109.711 109.711 103.345 6.366 RESID 36 (G): C 174.128 174.128 174.179 -0.051 RESID 36 (G): CA 45.212 45.212 44.784 0.428 RESID 36 (G): H 8.247 8.247 7.558 0.689 RESID 37 (Y): N 120.302 120.302 119.608 0.694 RESID 37 (Y): HA 4.482 4.482 4.819 -0.337 RESID 37 (Y): C 175.864 175.864 175.897 -0.033 RESID 37 (Y): CA 58.541 58.541 58.369 0.172 RESID 37 (Y): CB 38.715 38.715 39.776 -1.061 RESID 37 (Y): H 8.101 8.101 7.503 0.598 RESID 38 (D): N 121.883 121.883 118.268 3.615 RESID 38 (D): HA 4.486 4.486 4.636 -0.150 RESID 38 (D): C 176.538 176.538 177.449 -0.911 RESID 38 (D): CA 54.223 54.223 54.433 -0.210 RESID 38 (D): CB 40.988 40.988 40.916 0.072 RESID 38 (D): H 8.266 8.266 7.192 1.074 RESID 39 (G): N 107.705 107.705 106.941 0.764 RESID 39 (G): C 173.822 173.822 173.961 -0.139 RESID 39 (G): CA 45.404 45.404 45.467 -0.063 RESID 39 (G): H 7.647 7.647 8.012 -0.365 RESID 40 (K): N 121.621 121.621 118.665 2.956 RESID 40 (K): HA 4.575 4.575 4.604 -0.029 RESID 40 (K): CA 54.100 54.100 53.025 1.075 RESID 40 (K): CB 32.510 32.510 33.326 -0.816 RESID 40 (K): H 7.908 7.908 6.895 1.013 RESID 41 (P): HA 4.352 4.352 4.613 -0.261 RESID 41 (P): C 176.806 176.806 176.279 0.527 RESID 41 (P): CA 62.758 62.758 61.960 0.798 RESID 41 (P): CB 32.314 32.314 32.602 -0.289 RESID 42 (L): N 123.488 123.488 120.209 3.279 RESID 42 (L): HA 4.049 4.049 4.265 -0.216 RESID 42 (L): C 174.973 174.973 176.104 -1.131 RESID 42 (L): CA 55.436 55.436 55.568 -0.132 RESID 42 (L): CB 42.093 42.093 41.605 0.488 RESID 42 (L): H 8.499 8.499 8.567 -0.068 RESID 43 (D): N 123.354 123.354 123.045 0.309 RESID 43 (D): HA 4.498 4.498 4.798 -0.300 RESID 43 (D): C 175.947 175.947 176.375 -0.428 RESID 43 (D): CA 52.858 52.858 52.983 -0.125 RESID 43 (D): CB 42.221 42.221 44.791 -2.570 RESID 43 (D): H 7.789 7.789 8.204 -0.415 RESID 44 (A): N 120.147 120.147 124.822 -4.675 RESID 44 (A): HA 3.986 3.986 4.163 -0.177 RESID 44 (A): C 179.476 179.476 179.207 0.269 RESID 44 (A): CA 55.163 55.163 54.559 0.605 RESID 44 (A): CB 18.387 18.387 18.741 -0.354 RESID 44 (A): H 8.561 8.561 8.742 -0.181 RESID 45 (S): N 115.037 115.037 115.961 -0.924 RESID 45 (S): HA 4.151 4.151 4.215 -0.064 RESID 45 (S): C 177.191 177.191 176.683 0.508 RESID 45 (S): CA 61.629 61.629 61.059 0.571 RESID 45 (S): CB 62.804 62.804 63.050 -0.246 RESID 45 (S): H 8.466 8.466 8.429 0.037 RESID 46 (F): N 125.030 125.030 123.654 1.376 RESID 46 (F): HA 4.231 4.231 4.401 -0.170 RESID 46 (F): C 176.850 176.850 175.783 1.067 RESID 46 (F): CA 60.806 60.806 60.620 0.186 RESID 46 (F): CB 39.881 39.881 39.548 0.333 RESID 46 (F): H 8.034 8.034 7.944 0.090 RESID 47 (C): N 113.943 113.943 117.362 -3.419 RESID 47 (C): HA 4.251 4.251 4.421 -0.170 RESID 47 (C): C 176.449 176.449 176.046 0.403 RESID 47 (C): CA 53.600 53.600 58.150 -4.550 RESID 47 (C): CB 36.391 36.391 26.011 10.380 RESID 47 (C): H 7.691 7.691 7.808 -0.117 RESID 48 (R): N 119.958 119.958 120.123 -0.165 RESID 48 (R): HA 4.080 4.080 4.146 -0.066 RESID 48 (R): C 177.904 177.904 176.955 0.949 RESID 48 (R): CA 58.907 58.907 58.825 0.082 RESID 48 (R): CB 30.171 30.171 29.854 0.317 RESID 48 (R): H 7.628 7.628 7.378 0.250 RESID 49 (T): N 106.445 106.445 110.899 -4.454 RESID 49 (T): HA 4.385 4.385 4.448 -0.063 RESID 49 (T): C 174.758 174.758 174.589 0.169 RESID 49 (T): CA 61.573 61.573 61.337 0.236 RESID 49 (T): CB 68.794 68.794 68.976 -0.182 RESID 49 (T): H 7.307 7.307 7.778 -0.471 RESID 50 (A): N 122.242 122.242 123.085 -0.843 RESID 50 (A): HA 4.404 4.404 4.533 -0.129 RESID 50 (A): C 178.554 178.554 177.988 0.566 RESID 50 (A): CA 52.381 52.381 52.338 0.043 RESID 50 (A): CB 18.395 18.395 19.578 -1.183 RESID 50 (A): H 7.401 7.401 8.100 -0.699 RESID 51 (G): N 110.604 110.604 108.732 1.872 RESID 51 (G): CA 47.022 47.022 46.918 0.104 RESID 51 (G): H 8.285 8.285 7.931 0.354 RESID 52 (S): HA 4.382 4.382 4.400 -0.018 RESID 52 (S): C 175.774 175.774 175.753 0.021 RESID 52 (S): CA 60.803 60.803 60.741 0.062 RESID 52 (S): CB 62.827 62.827 62.922 -0.095 RESID 53 (R): N 119.682 119.682 118.575 1.107 RESID 53 (R): HA 4.880 4.880 4.755 0.125 RESID 53 (R): C 175.796 175.796 177.244 -1.448 RESID 53 (R): CA 55.738 55.738 55.268 0.470 RESID 53 (R): CB 30.237 30.237 30.270 -0.033 RESID 53 (R): H 7.894 7.894 8.034 -0.140 RESID 54 (E): N 122.318 122.318 122.397 -0.079 RESID 54 (E): HA 3.595 3.595 4.258 -0.663 RESID 54 (E): C 177.523 177.523 178.325 -0.802 RESID 54 (E): CA 61.223 61.223 59.749 1.474 RESID 54 (E): CB 28.937 28.937 29.624 -0.687 RESID 54 (E): H 7.730 7.730 7.959 -0.229 RESID 55 (K): N 118.377 118.377 117.718 0.659 RESID 55 (K): HA 3.828 3.828 4.068 -0.240 RESID 55 (K): C 179.205 179.205 178.888 0.317 RESID 55 (K): CA 60.427 60.427 59.444 0.983 RESID 55 (K): CB 31.601 31.601 32.311 -0.710 RESID 55 (K): H 8.659 8.659 7.513 1.146 RESID 56 (D): N 121.614 121.614 119.242 2.372 RESID 56 (D): HA 4.311 4.311 4.487 -0.176 RESID 56 (D): C 177.393 177.393 177.583 -0.190 RESID 56 (D): CA 57.316 57.316 57.272 0.044 RESID 56 (D): CB 40.423 40.423 40.831 -0.409 RESID 56 (D): H 7.646 7.646 8.352 -0.706 RESID 57 (C): N 120.345 120.345 118.641 1.704 RESID 57 (C): HA 3.601 3.601 3.823 -0.222 RESID 57 (C): C 175.772 175.772 176.934 -1.162 RESID 57 (C): CA 60.197 60.197 60.822 -0.625 RESID 57 (C): CB 33.966 33.966 25.740 8.226 RESID 57 (C): H 8.042 8.042 7.679 0.363 RESID 58 (R): N 120.293 120.293 120.001 0.292 RESID 58 (R): HA 3.676 3.676 3.978 -0.302 RESID 58 (R): C 179.633 179.633 178.985 0.648 RESID 58 (R): CA 60.386 60.386 59.568 0.819 RESID 58 (R): CB 29.841 29.841 29.937 -0.096 RESID 58 (R): H 8.531 8.531 7.765 0.766 RESID 59 (K): N 121.166 121.166 119.334 1.832 RESID 59 (K): HA 4.036 4.036 4.190 -0.154 RESID 59 (K): C 179.220 179.220 179.015 0.205 RESID 59 (K): CA 59.530 59.530 58.673 0.857 RESID 59 (K): CB 32.110 32.110 32.250 -0.140 RESID 59 (K): H 7.633 7.633 7.432 0.201 RESID 60 (D): N 122.166 122.166 119.736 2.430 RESID 60 (D): HA 4.431 4.431 4.518 -0.087 RESID 60 (D): C 179.709 179.709 178.988 0.721 RESID 60 (D): CA 57.703 57.703 57.475 0.228 RESID 60 (D): CB 40.672 40.672 40.894 -0.222 RESID 60 (D): H 8.221 8.221 8.067 0.154 RESID 61 (V): N 121.312 121.312 117.231 4.081 RESID 61 (V): HA 3.401 3.401 3.802 -0.401 RESID 61 (V): C 178.339 178.339 177.966 0.373 RESID 61 (V): CA 67.133 67.133 65.609 1.524 RESID 61 (V): CB 31.657 31.657 31.471 0.186 RESID 61 (V): H 8.916 8.916 7.783 1.133 RESID 62 (Q): N 119.166 119.166 117.890 1.276 RESID 62 (Q): HA 3.942 3.942 4.113 -0.171 RESID 62 (Q): C 177.293 177.293 177.262 0.031 RESID 62 (Q): CA 58.280 58.280 58.202 0.078 RESID 62 (Q): CB 28.371 28.371 28.886 -0.515 RESID 62 (Q): H 7.697 7.697 7.711 -0.014 RESID 63 (A): N 118.964 118.964 121.053 -2.089 RESID 63 (A): HA 4.242 4.242 4.231 0.011 RESID 63 (A): C 177.221 177.221 177.468 -0.247 RESID 63 (A): CA 53.137 53.137 53.152 -0.015 RESID 63 (A): CB 18.897 18.897 19.130 -0.233 RESID 63 (A): H 7.508 7.508 7.604 -0.096 RESID 64 (C): N 119.081 119.081 118.478 0.603 RESID 64 (C): HA 4.953 4.953 4.425 0.528 RESID 64 (C): C 172.052 172.052 174.862 -2.810 RESID 64 (C): CA 51.880 51.880 59.906 -8.026 RESID 64 (C): CB 34.328 34.328 26.710 7.618 RESID 64 (C): H 7.354 7.354 7.471 -0.117 RESID 65 (D): N 124.167 124.167 127.065 -2.898 RESID 65 (D): HA 4.325 4.325 4.526 -0.201 RESID 65 (D): C 176.496 176.496 177.309 -0.813 RESID 65 (D): CA 56.724 56.724 56.007 0.717 RESID 65 (D): CB 41.313 41.313 41.532 -0.219 RESID 65 (D): H 8.142 8.142 8.698 -0.556 RESID 66 (K): N 118.844 118.844 119.427 -0.583 RESID 66 (K): HA 4.524 4.524 4.048 0.476 RESID 66 (K): C 175.586 175.586 177.842 -2.256 RESID 66 (K): CA 55.275 55.275 58.539 -3.264 RESID 66 (K): CB 32.598 32.598 32.537 0.061 RESID 66 (K): H 7.858 7.858 8.557 -0.699 RESID 67 (K): N 126.081 126.081 113.649 12.432 RESID 67 (K): HA 3.915 3.915 3.764 0.151 RESID 67 (K): C 174.665 174.665 176.104 -1.439 RESID 67 (K): CA 57.827 57.827 58.745 -0.918 RESID 67 (K): CB 34.059 34.059 31.405 2.654 RESID 67 (K): H 8.790 8.790 8.359 0.431 RESID 68 (Y): N 114.138 114.138 117.665 -3.527 RESID 68 (Y): HA 5.259 5.259 4.732 0.527 RESID 68 (Y): C 175.767 175.767 175.580 0.187 RESID 68 (Y): CA 55.880 55.880 57.799 -1.919 RESID 68 (Y): CB 42.363 42.363 41.812 0.551 RESID 68 (Y): H 7.294 7.294 8.330 -1.036 RESID 69 (D): N 121.807 121.807 122.070 -0.263 RESID 69 (D): HA 4.640 4.640 4.676 -0.036 RESID 69 (D): C 177.812 177.812 177.354 0.458 RESID 69 (D): CA 52.110 52.110 54.715 -2.605 RESID 69 (D): CB 41.440 41.440 43.438 -1.998 RESID 69 (D): H 8.995 8.995 8.863 0.132 RESID 70 (D): N 116.686 116.686 119.431 -2.745 RESID 70 (D): HA 4.424 4.424 4.456 -0.032 RESID 70 (D): C 177.054 177.054 177.128 -0.074 RESID 70 (D): CA 56.381 56.381 56.537 -0.156 RESID 70 (D): CB 40.248 40.248 40.968 -0.720 RESID 70 (D): H 8.369 8.369 8.778 -0.409 RESID 71 (Q): N 117.949 117.949 118.068 -0.119 RESID 71 (Q): HA 4.456 4.456 4.322 0.134 RESID 71 (Q): C 176.273 176.273 176.833 -0.560 RESID 71 (Q): CA 55.367 55.367 55.701 -0.334 RESID 71 (Q): CB 29.330 29.330 28.962 0.368 RESID 71 (Q): H 8.274 8.274 8.202 0.072 RESID 72 (G): N 108.369 108.369 106.631 1.738 RESID 72 (G): C 174.145 174.145 173.998 0.147 RESID 72 (G): CA 45.823 45.823 45.023 0.800 RESID 72 (G): H 8.174 8.174 7.735 0.439 RESID 73 (R): N 121.554 121.554 120.562 0.992 RESID 73 (R): HA 4.485 4.485 4.625 -0.140 RESID 73 (R): C 176.855 176.855 176.057 0.798 RESID 73 (R): CA 55.289 55.289 54.285 1.004 RESID 73 (R): CB 30.558 30.558 31.413 -0.855 RESID 73 (R): H 8.462 8.462 8.042 0.420 RESID 74 (E): N 122.784 122.784 120.732 2.052 RESID 74 (E): HA 4.483 4.483 4.230 0.253 RESID 74 (E): C 178.098 178.098 176.842 1.256 RESID 74 (E): CA 57.184 57.184 57.232 -0.048 RESID 74 (E): CB 30.777 30.777 29.675 1.102 RESID 74 (E): H 8.703 8.703 8.678 0.025 RESID 75 (T): N 114.563 114.563 115.435 -0.872 RESID 75 (T): HA 4.212 4.212 4.331 -0.119 RESID 75 (T): C 175.170 175.170 175.614 -0.444 RESID 75 (T): CA 60.589 60.589 60.874 -0.285 RESID 75 (T): CB 70.952 70.952 70.441 0.511 RESID 75 (T): H 7.717 7.717 7.627 0.090 RESID 76 (A): N 122.097 122.097 122.726 -0.629 RESID 76 (A): HA 4.038 4.038 3.998 0.040 RESID 76 (A): C 181.906 181.906 178.729 3.177 RESID 76 (A): CA 55.654 55.654 55.406 0.248 RESID 76 (A): CB 17.993 17.993 18.136 -0.143 RESID 76 (A): H 8.734 8.734 8.873 -0.139 RESID 77 (C): N 115.347 115.347 116.789 -1.442 RESID 77 (C): HA 4.480 4.480 4.174 0.306 RESID 77 (C): C 176.299 176.299 176.778 -0.479 RESID 77 (C): CA 57.701 57.701 60.745 -3.044 RESID 77 (C): CB 35.631 35.631 25.585 10.046 RESID 77 (C): H 9.073 9.073 8.014 1.059 RESID 78 (A): N 128.517 128.517 122.336 6.181 RESID 78 (A): HA 3.855 3.855 3.916 -0.061 RESID 78 (A): C 178.736 178.736 179.137 -0.401 RESID 78 (A): CA 55.633 55.633 55.063 0.570 RESID 78 (A): CB 19.191 19.191 17.974 1.217 RESID 78 (A): H 7.174 7.174 7.971 -0.797 RESID 79 (K): N 118.706 118.706 119.566 -0.860 RESID 79 (K): HA 3.803 3.803 4.166 -0.363 RESID 79 (K): C 179.611 179.611 178.933 0.678 RESID 79 (K): CA 59.725 59.725 57.947 1.778 RESID 79 (K): CB 32.653 32.653 32.130 0.523 RESID 79 (K): H 8.313 8.313 7.645 0.668 RESID 80 (G): N 104.822 104.822 107.321 -2.499 RESID 80 (G): C 176.504 176.504 176.335 0.169 RESID 80 (G): CA 46.839 46.839 46.955 -0.116 RESID 80 (G): H 8.175 8.175 8.219 -0.044 RESID 81 (I): N 123.697 123.697 122.519 1.178 RESID 81 (I): HA 3.795 3.795 3.834 -0.039 RESID 81 (I): C 177.334 177.334 177.481 -0.147 RESID 81 (I): CA 65.281 65.281 64.953 0.328 RESID 81 (I): CB 38.335 38.335 37.939 0.396 RESID 81 (I): H 7.590 7.590 7.578 0.012 RESID 82 (R): N 118.161 118.161 119.205 -1.044 RESID 82 (R): HA 3.935 3.935 3.958 -0.023 RESID 82 (R): C 178.662 178.662 178.726 -0.064 RESID 82 (R): CA 59.702 59.702 59.024 0.678 RESID 82 (R): CB 29.899 29.899 29.341 0.558 RESID 82 (R): H 7.569 7.569 7.825 -0.256 RESID 83 (E): N 115.085 115.085 115.518 -0.433 RESID 83 (E): HA 4.031 4.031 3.683 0.348 RESID 83 (E): C 178.224 178.224 178.768 -0.544 RESID 83 (E): CA 58.304 58.304 57.811 0.493 RESID 83 (E): CB 30.031 30.031 29.031 1.000 RESID 83 (E): H 7.786 7.786 7.427 0.359 RESID 84 (K): N 119.183 119.183 120.430 -1.247 RESID 84 (K): HA 3.830 3.830 4.079 -0.249 RESID 84 (K): C 177.933 177.933 177.575 0.358 RESID 84 (K): CA 59.043 59.043 58.410 0.633 RESID 84 (K): CB 33.650 33.650 33.382 0.268 RESID 84 (K): H 7.968 7.968 7.478 0.490 RESID 85 (Y): N 113.663 113.663 117.499 -3.836 RESID 85 (Y): HA 4.703 4.703 4.697 0.006 RESID 85 (Y): C 174.729 174.729 174.240 0.489 RESID 85 (Y): CA 57.202 57.202 56.172 1.030 RESID 85 (Y): CB 37.902 37.902 37.796 0.106 RESID 85 (Y): H 7.562 7.562 8.284 -0.722 RESID 86 (K): N 121.862 121.862 120.666 1.196 RESID 86 (K): HA 4.512 4.512 4.477 0.035 RESID 86 (K): CA 54.942 54.942 56.158 -1.216 RESID 86 (K): CB 32.102 32.102 32.098 0.004 RESID 86 (K): H 7.222 7.222 7.516 -0.294 RESID 87 (P): HA 4.323 4.323 4.481 -0.158 RESID 87 (P): C 176.576 176.576 175.893 0.683 RESID 87 (P): CA 63.020 63.020 63.911 -0.891 RESID 87 (P): CB 32.240 32.240 32.254 -0.014 RESID 88 (A): N 125.029 125.029 121.489 3.540 RESID 88 (A): HA 4.254 4.254 4.641 -0.387 RESID 88 (A): C 177.301 177.301 175.609 1.692 RESID 88 (A): CA 52.281 52.281 52.080 0.201 RESID 88 (A): CB 19.202 19.202 19.163 0.039 RESID 88 (A): H 8.329 8.329 7.968 0.361 RESID 89 (V): N 121.843 121.843 119.282 2.561 RESID 89 (V): HA 3.944 3.944 4.364 -0.420 RESID 89 (V): C 174.791 174.791 174.007 0.784 RESID 89 (V): CA 61.981 61.981 60.256 1.725 RESID 89 (V): CB 33.485 33.485 33.251 0.234 RESID 89 (V): H 8.075 8.075 7.671 0.404 RESID 90 (V): N 125.399 125.399 119.856 5.543 RESID 90 (V): HA 4.138 4.138 4.411 -0.273 RESID 90 (V): C 174.340 174.340 174.739 -0.399 RESID 90 (V): CA 61.162 61.162 62.126 -0.964 RESID 90 (V): CB 33.866 33.866 32.444 1.422 RESID 90 (V): H 8.229 8.229 8.011 0.218 RESID 91 (Y): N 124.848 124.848 126.942 -2.094 RESID 91 (Y): HA 4.771 4.771 4.813 -0.042 RESID 91 (Y): C 176.658 176.658 176.904 -0.246 RESID 91 (Y): CA 58.084 58.084 58.340 -0.256 RESID 91 (Y): CB 41.535 41.535 39.126 2.409 RESID 91 (Y): H 9.145 9.145 8.575 0.570 RESID 92 (G): N 106.185 106.185 111.375 -5.190 RESID 92 (G): C 175.681 175.681 174.902 0.779 RESID 92 (G): CA 43.975 43.975 43.612 0.363 RESID 92 (G): H 8.730 8.730 8.903 -0.173 RESID 93 (Y): N 121.815 121.815 117.079 4.736 RESID 93 (Y): HA 3.975 3.975 4.189 -0.214 RESID 93 (Y): C 176.035 176.035 175.698 0.337 RESID 93 (Y): CA 61.046 61.046 59.582 1.464 RESID 93 (Y): CB 38.425 38.425 37.705 0.720 RESID 93 (Y): H 8.711 8.711 8.857 -0.146 RESID 94 (D): N 115.507 115.507 117.125 -1.618 RESID 94 (D): HA 4.288 4.288 4.440 -0.152 RESID 94 (D): C 177.063 177.063 177.406 -0.343 RESID 94 (D): CA 53.011 53.011 53.376 -0.365 RESID 94 (D): CB 40.167 40.167 40.497 -0.330 RESID 94 (D): H 8.010 8.010 7.520 0.490 RESID 95 (G): N 107.196 107.196 108.834 -1.638 RESID 95 (G): C 173.936 173.936 174.028 -0.092 RESID 95 (G): CA 45.392 45.392 44.804 0.588 RESID 95 (G): H 7.986 7.986 7.774 0.212 RESID 96 (K): N 121.258 121.258 122.141 -0.883 RESID 96 (K): HA 4.784 4.784 4.599 0.185 RESID 96 (K): CA 54.114 54.114 53.832 0.282 RESID 96 (K): CB 31.762 31.762 32.494 -0.732 RESID 96 (K): H 7.877 7.877 7.496 0.381 RESID 97 (P): C 177.170 177.170 175.457 1.713 RESID 97 (P): CA 63.137 63.137 62.165 0.972 RESID 97 (P): CB 32.240 32.240 29.755 2.485 RESID 98 (L): N 123.503 123.503 119.971 3.532 RESID 98 (L): HA 4.360 4.360 4.792 -0.432 RESID 98 (L): C 176.354 176.354 175.954 0.400 RESID 98 (L): CA 53.927 53.927 53.603 0.323 RESID 98 (L): CB 42.272 42.272 45.460 -3.188 RESID 98 (L): H 8.850 8.850 7.383 1.467 RESID 99 (D): N 122.212 122.212 122.996 -0.784 RESID 99 (D): HA 4.597 4.597 4.680 -0.083 RESID 99 (D): C 175.819 175.819 175.340 0.479 RESID 99 (D): CA 53.856 53.856 54.443 -0.587 RESID 99 (D): CB 40.989 40.989 38.750 2.239 RESID 99 (D): H 8.517 8.517 8.817 -0.300 RESID 100 (L): N 125.874 125.874 119.320 6.554 RESID 100 (L): HA 4.366 4.366 4.693 -0.327 RESID 100 (L): C 178.426 178.426 176.971 1.455 RESID 100 (L): CA 53.631 53.631 54.747 -1.116 RESID 100 (L): CB 40.676 40.676 44.136 -3.460 RESID 100 (L): H 8.281 8.281 8.249 0.032 RESID 101 (G): N 110.604 110.604 109.764 0.840 RESID 101 (G): C 176.936 176.936 175.450 1.486 RESID 101 (G): CA 47.827 47.827 47.433 0.394 RESID 101 (G): H 8.914 8.914 7.712 1.202 RESID 102 (F): N 117.639 117.639 117.133 0.506 RESID 102 (F): HA 4.381 4.381 4.688 -0.307 RESID 102 (F): C 177.878 177.878 177.377 0.501 RESID 102 (F): CA 59.139 59.139 59.080 0.059 RESID 102 (F): CB 36.935 36.935 39.178 -2.243 RESID 102 (F): H 7.992 7.992 8.107 -0.115 RESID 103 (C): N 121.136 121.136 117.454 3.682 RESID 103 (C): HA 4.385 4.385 4.699 -0.314 RESID 103 (C): C 172.780 172.780 176.748 -3.968 RESID 103 (C): CA 53.696 53.696 59.765 -6.069 RESID 103 (C): CB 34.237 34.237 26.111 8.126 RESID 103 (C): H 7.362 7.362 8.358 -0.996 RESID 104 (T): N 114.773 114.773 116.068 -1.295 RESID 104 (T): HA 3.984 3.984 4.125 -0.141 RESID 104 (T): C 176.624 176.624 175.272 1.352 RESID 104 (T): CA 65.180 65.180 64.758 0.422 RESID 104 (T): CB 69.062 69.062 68.082 0.980 RESID 104 (T): H 7.864 7.864 7.921 -0.057 RESID 105 (L): N 119.785 119.785 119.353 0.432 RESID 105 (L): HA 4.331 4.331 4.285 0.046 RESID 105 (L): C 177.208 177.208 176.796 0.412 RESID 105 (L): CA 55.453 55.453 54.948 0.505 RESID 105 (L): CB 41.293 41.293 41.522 -0.229 RESID 105 (L): H 7.238 7.238 7.364 -0.126 RESID 106 (A): N 119.309 119.309 120.508 -1.199 RESID 106 (A): HA 4.527 4.527 4.436 0.091 RESID 106 (A): C 178.769 178.769 177.815 0.954 RESID 106 (A): CA 52.049 52.049 53.047 -0.998 RESID 106 (A): CB 18.820 18.820 20.469 -1.649 RESID 106 (A): H 7.432 7.432 7.832 -0.400 RESID 107 (G): N 109.793 109.793 106.487 3.306 RESID 107 (G): CA 47.119 47.119 45.071 2.048 RESID 107 (G): H 7.918 7.918 7.637 0.281 RESID 108 (I): HA 4.266 4.266 4.067 0.199 RESID 108 (I): CA 63.263 63.263 62.176 1.087 RESID 108 (I): CB 38.261 38.261 38.249 0.012 RESID 109 (R): HA 4.755 4.755 4.288 0.467 RESID 109 (R): C 181.344 181.344 177.002 4.342 RESID 109 (R): CA 55.939 55.939 57.040 -1.101 RESID 109 (R): CB 30.283 30.283 29.160 1.123 RESID 110 (E): N 122.944 122.944 121.057 1.887 RESID 110 (E): HA 3.617 3.617 4.200 -0.583 RESID 110 (E): C 177.797 177.797 177.621 0.176 RESID 110 (E): CA 60.728 60.728 59.294 1.434 RESID 110 (E): CB 28.871 28.871 29.429 -0.558 RESID 110 (E): H 8.003 8.003 7.588 0.415 RESID 111 (V): N 117.101 117.101 118.186 -1.085 RESID 111 (V): HA 3.511 3.511 3.713 -0.202 RESID 111 (V): C 177.710 177.710 177.955 -0.245 RESID 111 (V): CA 66.430 66.430 66.430 -0.000 RESID 111 (V): CB 31.213 31.213 30.848 0.365 RESID 111 (V): H 8.106 8.106 7.466 0.640 RESID 112 (D): N 122.242 122.242 117.690 4.552 RESID 112 (D): HA 4.304 4.304 4.414 -0.110 RESID 112 (D): C 176.912 176.912 178.126 -1.214 RESID 112 (D): CA 57.417 57.417 56.544 0.873 RESID 112 (D): CB 40.476 40.476 40.569 -0.093 RESID 112 (D): H 7.401 7.401 8.268 -0.867 RESID 113 (C): N 120.819 120.819 120.954 -0.135 RESID 113 (C): HA 3.309 3.309 4.141 -0.832 RESID 113 (C): C 175.270 175.270 176.995 -1.725 RESID 113 (C): CA 59.759 59.759 62.417 -2.658 RESID 113 (C): CB 33.835 33.835 26.193 7.642 RESID 113 (C): H 7.785 7.785 7.947 -0.162 RESID 114 (R): N 118.654 118.654 119.610 -0.956 RESID 114 (R): HA 3.641 3.641 4.126 -0.485 RESID 114 (R): C 179.018 179.018 178.217 0.801 RESID 114 (R): CA 60.193 60.193 59.133 1.060 RESID 114 (R): CB 29.713 29.713 29.825 -0.112 RESID 114 (R): H 8.142 8.142 8.026 0.116 RESID 115 (K): N 120.964 120.964 117.169 3.795 RESID 115 (K): HA 4.030 4.030 4.243 -0.213 RESID 115 (K): C 180.092 180.092 178.183 1.909 RESID 115 (K): CA 59.568 59.568 58.683 0.885 RESID 115 (K): CB 32.221 32.221 32.275 -0.054 RESID 115 (K): H 7.936 7.936 7.427 0.509 RESID 116 (D): N 121.690 121.690 119.589 2.101 RESID 116 (D): HA 4.513 4.513 4.532 -0.019 RESID 116 (D): C 179.419 179.419 177.667 1.752 RESID 116 (D): CA 57.237 57.237 56.653 0.584 RESID 116 (D): CB 40.648 40.648 41.529 -0.881 RESID 116 (D): H 8.558 8.558 7.978 0.580 RESID 117 (A): N 122.784 122.784 122.563 0.221 RESID 117 (A): HA 4.023 4.023 4.023 0.000 RESID 117 (A): C 178.789 178.789 179.441 -0.652 RESID 117 (A): CA 55.051 55.051 54.992 0.059 RESID 117 (A): CB 19.175 19.175 18.467 0.708 RESID 117 (A): H 8.703 8.703 8.251 0.452 RESID 118 (Q): N 115.510 115.510 115.967 -0.457 RESID 118 (Q): HA 3.944 3.944 4.148 -0.204 RESID 118 (Q): C 178.745 178.745 176.970 1.775 RESID 118 (Q): CA 58.482 58.482 57.463 1.019 RESID 118 (Q): CB 28.397 28.397 28.412 -0.015 RESID 118 (Q): H 7.664 7.664 8.488 -0.824 RESID 119 (T): N 110.110 110.110 114.725 -4.615 RESID 119 (T): HA 4.237 4.237 4.188 0.049 RESID 119 (T): C 175.861 175.861 176.130 -0.269 RESID 119 (T): CA 64.604 64.604 65.689 -1.085 RESID 119 (T): CB 69.716 69.716 68.853 0.863 RESID 119 (T): H 7.726 7.726 7.831 -0.105 RESID 120 (C): N 118.523 118.523 120.197 -1.674 RESID 120 (C): HA 4.733 4.733 4.262 0.471 RESID 120 (C): C 175.165 175.165 174.747 0.418 RESID 120 (C): CA 52.973 52.973 59.818 -6.845 RESID 120 (C): CB 36.731 36.731 24.362 12.369 RESID 120 (C): H 7.756 7.756 7.828 -0.072 RESID 121 (D): N 119.081 119.081 122.704 -3.623 RESID 121 (D): HA 4.678 4.678 4.379 0.299 RESID 121 (D): CA 56.224 56.224 56.931 -0.707 RESID 121 (D): CB 42.731 42.731 41.838 0.893 RESID 121 (D): H 7.354 7.354 8.513 -1.159 RESID 122 (K): HA 3.575 3.575 4.311 -0.736 RESID 122 (K): C 175.510 175.510 177.401 -1.891 RESID 122 (K): CA 57.839 57.839 57.172 0.667 RESID 122 (K): CB 30.750 30.750 34.064 -3.314 RESID 123 (K): N 119.980 119.980 118.622 1.358 RESID 123 (K): HA 4.294 4.294 4.313 -0.019 RESID 123 (K): C 176.968 176.968 178.367 -1.399 RESID 123 (K): CA 55.904 55.904 57.366 -1.462 RESID 123 (K): CB 33.232 33.232 32.969 0.263 RESID 123 (K): H 7.799 7.799 7.785 0.014 RESID 124 (Y): N 122.378 122.378 120.392 1.986 RESID 124 (Y): HA 3.895 3.895 4.210 -0.315 RESID 124 (Y): C 177.126 177.126 177.034 0.092 RESID 124 (Y): CA 60.211 60.211 60.551 -0.340 RESID 124 (Y): CB 38.271 38.271 37.538 0.733 RESID 124 (Y): H 8.536 8.536 7.569 0.967 RESID 125 (E): N 118.610 118.610 117.010 1.600 RESID 125 (E): HA 4.268 4.268 4.531 -0.263 RESID 125 (E): C 177.387 177.387 177.249 0.138 RESID 125 (E): CA 55.759 55.759 55.823 -0.064 RESID 125 (E): CB 27.321 27.321 29.062 -1.741 RESID 125 (E): H 8.385 8.385 8.312 0.073 RESID 126 (S): N 115.949 115.949 116.443 -0.494 RESID 126 (S): HA 3.959 3.959 4.121 -0.162 RESID 126 (S): C 176.047 176.047 175.424 0.623 RESID 126 (S): CA 62.439 62.439 62.262 0.177 RESID 126 (S): CB 63.299 63.299 63.161 0.138 RESID 126 (S): H 7.823 7.823 7.976 -0.153 RESID 127 (D): N 120.920 120.920 119.889 1.031 RESID 127 (D): HA 4.407 4.407 4.390 0.017 RESID 127 (D): C 178.234 178.234 177.824 0.410 RESID 127 (D): CA 57.411 57.411 56.868 0.543 RESID 127 (D): CB 39.716 39.716 40.054 -0.338 RESID 127 (D): H 8.683 8.683 7.938 0.745 RESID 128 (K): N 121.753 121.753 119.788 1.965 RESID 128 (K): HA 4.004 4.004 4.059 -0.055 RESID 128 (K): C 179.395 179.395 178.744 0.651 RESID 128 (K): CA 59.471 59.471 58.859 0.612 RESID 128 (K): CB 32.401 32.401 31.778 0.623 RESID 128 (K): H 7.771 7.771 8.368 -0.597 RESID 129 (C): N 120.109 120.109 119.908 0.201 RESID 129 (C): HA 4.194 4.194 4.361 -0.167 RESID 129 (C): C 176.779 176.779 177.015 -0.236 RESID 129 (C): CA 59.790 59.790 61.013 -1.223 RESID 129 (C): CB 36.879 36.879 26.272 10.607 RESID 129 (C): H 7.973 7.973 7.812 0.161 RESID 130 (L): N 121.804 121.804 123.248 -1.444 RESID 130 (L): HA 4.090 4.090 3.972 0.118 RESID 130 (L): C 179.373 179.373 178.524 0.849 RESID 130 (L): CA 57.368 57.368 58.368 -1.000 RESID 130 (L): CB 42.098 42.098 41.597 0.501 RESID 130 (L): H 8.666 8.666 8.390 0.276 RESID 131 (N): N 118.535 118.535 116.435 2.100 RESID 131 (N): HA 4.238 4.238 4.433 -0.195 RESID 131 (N): C 177.830 177.830 177.276 0.554 RESID 131 (N): CA 56.256 56.256 56.013 0.243 RESID 131 (N): CB 37.817 37.817 37.800 0.017 RESID 131 (N): H 8.438 8.438 8.559 -0.121 RESID 132 (A): N 121.485 121.485 123.052 -1.567 RESID 132 (A): HA 4.219 4.219 4.153 0.066 RESID 132 (A): C 180.726 180.726 179.266 1.460 RESID 132 (A): CA 54.963 54.963 54.239 0.724 RESID 132 (A): CB 17.821 17.821 19.017 -1.196 RESID 132 (A): H 7.541 7.541 7.089 0.452 RESID 133 (I): N 120.979 120.979 118.194 2.785 RESID 133 (I): HA 3.931 3.931 3.554 0.377 RESID 133 (I): C 178.114 178.114 177.786 0.328 RESID 133 (I): CA 63.353 63.353 64.148 -0.795 RESID 133 (I): CB 36.454 36.454 37.034 -0.580 RESID 133 (I): H 7.551 7.551 8.121 -0.570 RESID 134 (K): N 121.415 121.415 117.859 3.556 RESID 134 (K): HA 3.588 3.588 4.154 -0.566 RESID 134 (K): C 179.561 179.561 178.971 0.590 RESID 134 (K): CA 60.108 60.108 58.962 1.146 RESID 134 (K): CB 32.161 32.161 32.073 0.088 RESID 134 (K): H 8.414 8.414 7.893 0.521 RESID 135 (E): N 116.099 116.099 119.294 -3.195 RESID 135 (E): HA 3.929 3.929 4.129 -0.200 RESID 135 (E): C 178.239 178.239 178.215 0.024 RESID 135 (E): CA 58.646 58.646 58.650 -0.004 RESID 135 (E): CB 29.638 29.638 28.732 0.906 RESID 135 (E): H 7.473 7.473 7.776 -0.303 RESID 136 (K): N 119.805 119.805 118.950 0.855 RESID 136 (K): HA 3.906 3.906 3.971 -0.065 RESID 136 (K): C 177.600 177.600 177.784 -0.184 RESID 136 (K): CA 58.749 58.749 58.189 0.560 RESID 136 (K): CB 33.238 33.238 32.362 0.876 RESID 136 (K): H 7.540 7.540 7.387 0.153 RESID 137 (Y): N 114.768 114.768 117.566 -2.798 RESID 137 (Y): HA 4.523 4.523 4.631 -0.108 RESID 137 (Y): C 174.690 174.690 175.047 -0.357 RESID 137 (Y): CA 58.359 58.359 55.443 2.916 RESID 137 (Y): CB 38.328 38.328 37.730 0.598 RESID 137 (Y): H 7.488 7.488 7.419 0.069 RESID 138 (K): N 123.694 123.694 122.298 1.396 RESID 138 (K): HA 4.501 4.501 4.646 -0.145 RESID 138 (K): CA 55.282 55.282 53.395 1.887 RESID 138 (K): CB 32.124 32.124 31.852 0.272 RESID 138 (K): H 7.217 7.217 7.886 -0.669 RESID 139 (P): HA 4.452 4.452 4.605 -0.153 RESID 139 (P): C 176.974 176.974 176.028 0.946 RESID 139 (P): CA 63.189 63.189 63.038 0.151 RESID 139 (P): CB 32.251 32.251 30.312 1.938 RESID 140 (V): N 121.098 121.098 118.424 2.674 RESID 140 (V): HA 4.102 4.102 4.253 -0.151 RESID 140 (V): C 176.207 176.207 175.548 0.659 RESID 140 (V): CA 62.356 62.356 62.035 0.321 RESID 140 (V): CB 33.256 33.256 32.960 0.296 RESID 140 (V): H 8.272 8.272 7.911 0.361 RESID 141 (V): N 124.167 124.167 121.721 2.446 RESID 141 (V): HA 4.122 4.122 4.221 -0.099 RESID 141 (V): C 175.415 175.415 175.929 -0.514 RESID 141 (V): CA 61.731 61.731 61.332 0.399 RESID 141 (V): CB 33.145 33.145 32.738 0.407 RESID 141 (V): H 8.142 8.142 7.635 0.507 RESID 142 (D): N 126.737 126.737 126.409 0.328 RESID 142 (D): HA 4.812 4.812 4.734 0.078 RESID 142 (D): CA 52.217 52.217 53.628 -1.411 RESID 142 (D): CB 41.368 41.368 40.788 0.580 RESID 142 (D): H 8.419 8.419 8.490 -0.071 RESID 143 (P): HA 4.411 4.411 4.450 -0.039 RESID 143 (P): C 176.662 176.662 175.724 0.938 RESID 143 (P): CA 63.247 63.247 63.874 -0.627 RESID 143 (P): CB 32.310 32.310 32.305 0.005 RESID 144 (N): N 119.287 119.287 116.118 3.169 RESID 144 (N): HA 4.947 4.947 4.909 0.038 RESID 144 (N): CA 51.633 51.633 50.937 0.696 RESID 144 (N): CB 38.859 38.859 39.312 -0.453 RESID 144 (N): H 8.432 8.432 8.114 0.318 RESID 145 (P): HA 4.680 4.680 4.641 0.039 RESID 145 (P): CA 61.640 61.640 61.916 -0.276 RESID 145 (P): CB 30.918 30.918 31.379 -0.461 RESID 146 (P): HA 4.377 4.377 4.332 0.045 RESID 146 (P): C 175.876 175.876 176.686 -0.810 RESID 146 (P): CA 63.174 63.174 63.354 -0.180 RESID 146 (P): CB 31.939 31.939 31.395 0.544 N HA C CA CB H RESID 28 (V): 0.967 -0.227 1.466 0.724 0.079 -0.077 RESID 29 (F): -0.400 -0.227 0.900 0.191 -0.441 0.423 RESID 30 (D): -0.012 0.087 ----- -0.967 -0.613 -0.334 RESID 31 (P): ----- -0.097 ----- -0.167 -0.427 ----- RESID 32 (P): ----- 0.100 0.910 0.046 0.295 ----- RESID 33 (T): -5.392 0.155 0.190 -0.363 1.058 -0.092 RESID 34 (Q): -3.328 0.236 0.275 -0.071 2.136 -0.126 RESID 35 (Y): -2.329 0.352 0.398 -1.494 0.219 0.629 RESID 36 (G): 6.366 ----- -0.051 0.428 ----- 0.689 RESID 37 (Y): 0.694 -0.337 -0.033 0.172 -1.061 0.598 RESID 38 (D): 3.615 -0.150 -0.911 -0.210 0.072 1.074 RESID 39 (G): 0.764 ----- -0.139 -0.063 ----- -0.365 RESID 40 (K): 2.956 -0.029 ----- 1.075 -0.816 1.013 RESID 41 (P): ----- -0.261 0.527 0.798 -0.289 ----- RESID 42 (L): 3.279 -0.216 -1.131 -0.132 0.488 -0.068 RESID 43 (D): 0.309 -0.300 -0.428 -0.125 -2.570 -0.415 RESID 44 (A): -4.675 -0.177 0.269 0.605 -0.354 -0.181 RESID 45 (S): -0.924 -0.064 0.508 0.571 -0.246 0.037 RESID 46 (F): 1.376 -0.170 1.067 0.186 0.333 0.090 RESID 47 (C): -3.419 -0.170 0.403 -4.550 10.380 -0.117 RESID 48 (R): -0.165 -0.066 0.949 0.082 0.317 0.250 RESID 49 (T): -4.454 -0.063 0.169 0.236 -0.182 -0.471 RESID 50 (A): -0.843 -0.129 0.566 0.043 -1.183 -0.699 RESID 51 (G): 1.872 ----- ----- 0.104 ----- 0.354 RESID 52 (S): ----- -0.018 0.021 0.062 -0.095 ----- RESID 53 (R): 1.107 0.125 -1.448 0.470 -0.033 -0.140 RESID 54 (E): -0.079 -0.663 -0.802 1.474 -0.687 -0.229 RESID 55 (K): 0.659 -0.240 0.317 0.983 -0.710 1.146 RESID 56 (D): 2.372 -0.176 -0.190 0.044 -0.409 -0.706 RESID 57 (C): 1.704 -0.222 -1.162 -0.625 8.226 0.363 RESID 58 (R): 0.292 -0.302 0.648 0.819 -0.096 0.766 RESID 59 (K): 1.832 -0.154 0.205 0.857 -0.140 0.201 RESID 60 (D): 2.430 -0.087 0.721 0.228 -0.222 0.154 RESID 61 (V): 4.081 -0.401 0.373 1.524 0.186 1.133 RESID 62 (Q): 1.276 -0.171 0.031 0.078 -0.515 -0.014 RESID 63 (A): -2.089 0.011 -0.247 -0.015 -0.233 -0.096 RESID 64 (C): 0.603 0.528 -2.810 -8.026 7.618 -0.117 RESID 65 (D): -2.898 -0.201 -0.813 0.717 -0.219 -0.556 RESID 66 (K): -0.583 0.476 -2.256 -3.264 0.061 -0.699 RESID 67 (K): 12.432 0.151 -1.439 -0.918 2.654 0.431 RESID 68 (Y): -3.527 0.527 0.187 -1.919 0.551 -1.036 RESID 69 (D): -0.263 -0.036 0.458 -2.605 -1.998 0.132 RESID 70 (D): -2.745 -0.032 -0.074 -0.156 -0.720 -0.409 RESID 71 (Q): -0.119 0.134 -0.560 -0.334 0.368 0.072 RESID 72 (G): 1.738 ----- 0.147 0.800 ----- 0.439 RESID 73 (R): 0.992 -0.140 0.798 1.004 -0.855 0.420 RESID 74 (E): 2.052 0.253 1.256 -0.048 1.102 0.025 RESID 75 (T): -0.872 -0.119 -0.444 -0.285 0.511 0.090 RESID 76 (A): -0.629 0.040 3.177 0.248 -0.143 -0.139 RESID 77 (C): -1.442 0.306 -0.479 -3.044 10.046 1.059 RESID 78 (A): 6.181 -0.061 -0.401 0.570 1.217 -0.797 RESID 79 (K): -0.860 -0.363 0.678 1.778 0.523 0.668 RESID 80 (G): -2.499 ----- 0.169 -0.116 ----- -0.044 RESID 81 (I): 1.178 -0.039 -0.147 0.328 0.396 0.012 RESID 82 (R): -1.044 -0.023 -0.064 0.678 0.558 -0.256 RESID 83 (E): -0.433 0.348 -0.544 0.493 1.000 0.359 RESID 84 (K): -1.247 -0.249 0.358 0.633 0.268 0.490 RESID 85 (Y): -3.836 0.006 0.489 1.030 0.106 -0.722 RESID 86 (K): 1.196 0.035 ----- -1.216 0.004 -0.294 RESID 87 (P): ----- -0.158 0.683 -0.891 -0.014 ----- RESID 88 (A): 3.540 -0.387 1.692 0.201 0.039 0.361 RESID 89 (V): 2.561 -0.420 0.784 1.725 0.234 0.404 RESID 90 (V): 5.543 -0.273 -0.399 -0.964 1.422 0.218 RESID 91 (Y): -2.094 -0.042 -0.246 -0.256 2.409 0.570 RESID 92 (G): -5.190 ----- 0.779 0.363 ----- -0.173 RESID 93 (Y): 4.736 -0.214 0.337 1.464 0.720 -0.146 RESID 94 (D): -1.618 -0.152 -0.343 -0.365 -0.330 0.490 RESID 95 (G): -1.638 ----- -0.092 0.588 ----- 0.212 RESID 96 (K): -0.883 0.185 ----- 0.282 -0.732 0.381 RESID 97 (P): ----- ----- 1.713 0.972 2.485 ----- RESID 98 (L): 3.532 -0.432 0.400 0.323 -3.188 1.467 RESID 99 (D): -0.784 -0.083 0.479 -0.587 2.239 -0.300 RESID 100 (L): 6.554 -0.327 1.455 -1.116 -3.460 0.032 RESID 101 (G): 0.840 ----- 1.486 0.394 ----- 1.202 RESID 102 (F): 0.506 -0.307 0.501 0.059 -2.243 -0.115 RESID 103 (C): 3.682 -0.314 -3.968 -6.069 8.126 -0.996 RESID 104 (T): -1.295 -0.141 1.352 0.422 0.980 -0.057 RESID 105 (L): 0.432 0.046 0.412 0.505 -0.229 -0.126 RESID 106 (A): -1.199 0.091 0.954 -0.998 -1.649 -0.400 RESID 107 (G): 3.306 ----- ----- 2.048 ----- 0.281 RESID 108 (I): ----- 0.199 ----- 1.087 0.012 ----- RESID 109 (R): ----- 0.467 4.342 -1.101 1.123 ----- RESID 110 (E): 1.887 -0.583 0.176 1.434 -0.558 0.415 RESID 111 (V): -1.085 -0.202 -0.245 -0.000 0.365 0.640 RESID 112 (D): 4.552 -0.110 -1.214 0.873 -0.093 -0.867 RESID 113 (C): -0.135 -0.832 -1.725 -2.658 7.642 -0.162 RESID 114 (R): -0.956 -0.485 0.801 1.060 -0.112 0.116 RESID 115 (K): 3.795 -0.213 1.909 0.885 -0.054 0.509 RESID 116 (D): 2.101 -0.019 1.752 0.584 -0.881 0.580 RESID 117 (A): 0.221 0.000 -0.652 0.059 0.708 0.452 RESID 118 (Q): -0.457 -0.204 1.775 1.019 -0.015 -0.824 RESID 119 (T): -4.615 0.049 -0.269 -1.085 0.863 -0.105 RESID 120 (C): -1.674 0.471 0.418 -6.845 12.369 -0.072 RESID 121 (D): -3.623 0.299 ----- -0.707 0.893 -1.159 RESID 122 (K): ----- -0.736 -1.891 0.667 -3.314 ----- RESID 123 (K): 1.358 -0.019 -1.399 -1.462 0.263 0.014 RESID 124 (Y): 1.986 -0.315 0.092 -0.340 0.733 0.967 RESID 125 (E): 1.600 -0.263 0.138 -0.064 -1.741 0.073 RESID 126 (S): -0.494 -0.162 0.623 0.177 0.138 -0.153 RESID 127 (D): 1.031 0.017 0.410 0.543 -0.338 0.745 RESID 128 (K): 1.965 -0.055 0.651 0.612 0.623 -0.597 RESID 129 (C): 0.201 -0.167 -0.236 -1.223 10.607 0.161 RESID 130 (L): -1.444 0.118 0.849 -1.000 0.501 0.276 RESID 131 (N): 2.100 -0.195 0.554 0.243 0.017 -0.121 RESID 132 (A): -1.567 0.066 1.460 0.724 -1.196 0.452 RESID 133 (I): 2.785 0.377 0.328 -0.795 -0.580 -0.570 RESID 134 (K): 3.556 -0.566 0.590 1.146 0.088 0.521 RESID 135 (E): -3.195 -0.200 0.024 -0.004 0.906 -0.303 RESID 136 (K): 0.855 -0.065 -0.184 0.560 0.876 0.153 RESID 137 (Y): -2.798 -0.108 -0.357 2.916 0.598 0.069 RESID 138 (K): 1.396 -0.145 ----- 1.887 0.272 -0.669 RESID 139 (P): ----- -0.153 0.946 0.151 1.938 ----- RESID 140 (V): 2.674 -0.151 0.659 0.321 0.296 0.361 RESID 141 (V): 2.446 -0.099 -0.514 0.399 0.407 0.507 RESID 142 (D): 0.328 0.078 ----- -1.411 0.580 -0.071 RESID 143 (P): ----- -0.039 0.938 -0.627 0.005 ----- RESID 144 (N): 3.169 0.038 ----- 0.696 -0.453 0.318 RESID 145 (P): ----- 0.039 ----- -0.276 -0.461 ----- RESID 146 (P): ----- 0.045 -0.810 -0.180 0.544 ----- DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 107 Average Difference: -0.500 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 128 Average Difference: 0.048 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 107 Average Difference: -0.184 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 120 Average Difference: 0.128 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.752 ppm Count: 111 Average Difference: -0.685 +/- 2.677 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 107 Average Difference: -0.081 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 117.777 3.264 RESID 27 (D): HA 4.638 4.638 4.433 0.205 RESID 27 (D): C 175.878 175.878 175.447 0.431 RESID 27 (D): CA 54.382 54.382 55.613 -1.231 RESID 27 (D): CB 41.729 41.729 40.654 1.075 RESID 27 (D): H 8.639 8.639 8.488 0.151 RESID 28 (V): N 119.901 119.901 119.489 0.412 RESID 28 (V): HA 4.033 4.033 3.969 0.064 RESID 28 (V): C 175.521 175.521 174.924 0.597 RESID 28 (V): CA 62.216 62.216 63.047 -0.831 RESID 28 (V): CB 33.003 33.003 30.730 2.273 RESID 28 (V): H 8.113 8.113 7.533 0.580 RESID 29 (F): N 123.707 123.707 126.649 -2.942 RESID 29 (F): HA 4.656 4.656 4.753 -0.097 RESID 29 (F): C 174.874 174.874 175.276 -0.402 RESID 29 (F): CA 57.159 57.159 57.293 -0.134 RESID 29 (F): CB 39.795 39.795 41.426 -1.631 RESID 29 (F): H 8.255 8.255 8.275 -0.020 RESID 30 (D): N 124.203 124.203 125.265 -1.062 RESID 30 (D): HA 4.838 4.838 4.885 -0.047 RESID 30 (D): CA 52.385 52.385 51.920 0.464 RESID 30 (D): CB 40.801 40.801 41.613 -0.812 RESID 30 (D): H 8.226 8.226 8.498 -0.272 RESID 31 (P): HA 4.537 4.537 4.452 0.085 RESID 31 (P): CA 61.664 61.664 61.901 -0.237 RESID 31 (P): CB 30.826 30.826 31.291 -0.465 RESID 32 (P): HA 4.426 4.426 4.417 0.009 RESID 32 (P): C 177.226 177.226 177.211 0.015 RESID 32 (P): CA 63.169 63.169 63.125 0.044 RESID 32 (P): CB 31.948 31.948 31.283 0.665 RESID 33 (T): N 114.158 114.158 115.500 -1.342 RESID 33 (T): HA 4.195 4.195 4.195 -0.000 RESID 33 (T): C 174.468 174.468 173.309 1.159 RESID 33 (T): CA 62.110 62.110 60.573 1.537 RESID 33 (T): CB 69.975 69.975 69.226 0.749 RESID 33 (T): H 8.096 8.096 8.519 -0.423 RESID 34 (Q): N 122.411 122.411 121.697 0.714 RESID 34 (Q): HA 4.263 4.263 4.010 0.253 RESID 34 (Q): C 175.445 175.445 174.627 0.818 RESID 34 (Q): CA 55.763 55.763 54.907 0.856 RESID 34 (Q): CB 29.691 29.691 27.177 2.514 RESID 34 (Q): H 8.278 8.278 7.702 0.577 RESID 35 (Y): N 121.048 121.048 120.749 0.299 RESID 35 (Y): HA 4.520 4.520 4.353 0.167 RESID 35 (Y): C 176.314 176.314 176.163 0.151 RESID 35 (Y): CA 57.972 57.972 56.604 1.368 RESID 35 (Y): CB 38.936 38.936 39.234 -0.298 RESID 35 (Y): H 8.227 8.227 7.197 1.030 RESID 36 (G): N 109.711 109.711 108.634 1.077 RESID 36 (G): C 174.128 174.128 174.365 -0.237 RESID 36 (G): CA 45.212 45.212 46.386 -1.175 RESID 36 (G): H 8.247 8.247 8.784 -0.537 RESID 37 (Y): N 120.302 120.302 117.783 2.519 RESID 37 (Y): HA 4.482 4.482 4.874 -0.392 RESID 37 (Y): C 175.864 175.864 174.991 0.873 RESID 37 (Y): CA 58.541 58.541 57.177 1.364 RESID 37 (Y): CB 38.715 38.715 40.170 -1.455 RESID 37 (Y): H 8.101 8.101 7.330 0.771 RESID 38 (D): N 121.883 121.883 120.855 1.028 RESID 38 (D): HA 4.486 4.486 4.606 -0.120 RESID 38 (D): C 176.538 176.538 175.537 1.001 RESID 38 (D): CA 54.223 54.223 53.972 0.251 RESID 38 (D): CB 40.988 40.988 43.033 -2.045 RESID 38 (D): H 8.266 8.266 6.641 1.625 RESID 39 (G): N 107.705 107.705 112.133 -4.428 RESID 39 (G): C 173.822 173.822 173.371 0.451 RESID 39 (G): CA 45.404 45.404 45.677 -0.273 RESID 39 (G): H 7.647 7.647 7.868 -0.221 RESID 40 (K): N 121.621 121.621 121.646 -0.025 RESID 40 (K): HA 4.575 4.575 4.770 -0.195 RESID 40 (K): CA 54.100 54.100 53.209 0.891 RESID 40 (K): CB 32.510 32.510 34.440 -1.930 RESID 40 (K): H 7.908 7.908 7.412 0.496 RESID 41 (P): HA 4.352 4.352 4.551 -0.199 RESID 41 (P): C 176.806 176.806 176.149 0.657 RESID 41 (P): CA 62.758 62.758 62.582 0.176 RESID 41 (P): CB 32.314 32.314 32.411 -0.097 RESID 42 (L): N 123.488 123.488 120.421 3.067 RESID 42 (L): HA 4.049 4.049 4.322 -0.273 RESID 42 (L): C 174.973 174.973 176.654 -1.681 RESID 42 (L): CA 55.436 55.436 55.953 -0.517 RESID 42 (L): CB 42.093 42.093 42.230 -0.138 RESID 42 (L): H 8.499 8.499 8.604 -0.105 RESID 43 (D): N 123.354 123.354 124.982 -1.628 RESID 43 (D): HA 4.498 4.498 4.739 -0.241 RESID 43 (D): C 175.947 175.947 177.559 -1.612 RESID 43 (D): CA 52.858 52.858 52.358 0.501 RESID 43 (D): CB 42.221 42.221 44.145 -1.925 RESID 43 (D): H 7.789 7.789 8.262 -0.473 RESID 44 (A): N 120.147 120.147 126.787 -6.640 RESID 44 (A): HA 3.986 3.986 4.167 -0.181 RESID 44 (A): C 179.476 179.476 179.035 0.441 RESID 44 (A): CA 55.163 55.163 54.334 0.829 RESID 44 (A): CB 18.387 18.387 18.823 -0.436 RESID 44 (A): H 8.561 8.561 8.756 -0.195 RESID 45 (S): N 115.037 115.037 116.126 -1.089 RESID 45 (S): HA 4.151 4.151 4.187 -0.036 RESID 45 (S): C 177.191 177.191 176.492 0.699 RESID 45 (S): CA 61.629 61.629 61.709 -0.080 RESID 45 (S): CB 62.804 62.804 63.096 -0.292 RESID 45 (S): H 8.466 8.466 8.744 -0.278 RESID 46 (F): N 125.030 125.030 123.435 1.595 RESID 46 (F): HA 4.231 4.231 4.383 -0.152 RESID 46 (F): C 176.850 176.850 176.358 0.492 RESID 46 (F): CA 60.806 60.806 60.678 0.128 RESID 46 (F): CB 39.881 39.881 39.458 0.423 RESID 46 (F): H 8.034 8.034 7.847 0.187 RESID 47 (C): N 113.943 113.943 117.390 -3.447 RESID 47 (C): HA 4.251 4.251 4.228 0.023 RESID 47 (C): C 176.449 176.449 175.640 0.809 RESID 47 (C): CA 53.600 53.600 59.460 -5.860 RESID 47 (C): CB 36.391 36.391 25.563 10.828 RESID 47 (C): H 7.691 7.691 8.057 -0.366 RESID 48 (R): N 119.958 119.958 118.996 0.962 RESID 48 (R): HA 4.080 4.080 4.138 -0.058 RESID 48 (R): C 177.904 177.904 177.441 0.463 RESID 48 (R): CA 58.907 58.907 58.306 0.601 RESID 48 (R): CB 30.171 30.171 29.311 0.860 RESID 48 (R): H 7.628 7.628 7.354 0.274 RESID 49 (T): N 106.445 106.445 113.163 -6.718 RESID 49 (T): HA 4.385 4.385 4.219 0.166 RESID 49 (T): C 174.758 174.758 174.565 0.193 RESID 49 (T): CA 61.573 61.573 63.026 -1.453 RESID 49 (T): CB 68.794 68.794 69.137 -0.343 RESID 49 (T): H 7.307 7.307 7.381 -0.074 RESID 50 (A): N 122.242 122.242 122.375 -0.133 RESID 50 (A): HA 4.404 4.404 4.296 0.108 RESID 50 (A): C 178.554 178.554 178.896 -0.342 RESID 50 (A): CA 52.381 52.381 52.840 -0.459 RESID 50 (A): CB 18.395 18.395 19.944 -1.549 RESID 50 (A): H 7.401 7.401 7.273 0.128 RESID 51 (G): N 110.604 110.604 106.625 3.979 RESID 51 (G): CA 47.022 47.022 46.453 0.569 RESID 51 (G): H 8.285 8.285 8.111 0.174 RESID 52 (S): HA 4.382 4.382 4.256 0.126 RESID 52 (S): C 175.774 175.774 175.338 0.436 RESID 52 (S): CA 60.803 60.803 60.773 0.030 RESID 52 (S): CB 62.827 62.827 63.195 -0.368 RESID 53 (R): N 119.682 119.682 118.942 0.740 RESID 53 (R): HA 4.880 4.880 4.652 0.228 RESID 53 (R): C 175.796 175.796 176.139 -0.343 RESID 53 (R): CA 55.738 55.738 54.776 0.962 RESID 53 (R): CB 30.237 30.237 28.860 1.377 RESID 53 (R): H 7.894 7.894 8.433 -0.539 RESID 54 (E): N 122.318 122.318 122.021 0.297 RESID 54 (E): HA 3.595 3.595 4.095 -0.500 RESID 54 (E): C 177.523 177.523 177.660 -0.137 RESID 54 (E): CA 61.223 61.223 60.360 0.863 RESID 54 (E): CB 28.937 28.937 29.550 -0.614 RESID 54 (E): H 7.730 7.730 7.657 0.073 RESID 55 (K): N 118.377 118.377 117.281 1.096 RESID 55 (K): HA 3.828 3.828 4.102 -0.274 RESID 55 (K): C 179.205 179.205 178.776 0.429 RESID 55 (K): CA 60.427 60.427 59.202 1.225 RESID 55 (K): CB 31.601 31.601 32.218 -0.617 RESID 55 (K): H 8.659 8.659 8.457 0.202 RESID 56 (D): N 121.614 121.614 119.186 2.428 RESID 56 (D): HA 4.311 4.311 4.513 -0.202 RESID 56 (D): C 177.393 177.393 177.504 -0.111 RESID 56 (D): CA 57.316 57.316 56.775 0.541 RESID 56 (D): CB 40.423 40.423 40.693 -0.270 RESID 56 (D): H 7.646 7.646 8.211 -0.565 RESID 57 (C): N 120.345 120.345 119.529 0.816 RESID 57 (C): HA 3.601 3.601 4.337 -0.736 RESID 57 (C): C 175.772 175.772 176.671 -0.899 RESID 57 (C): CA 60.197 60.197 60.651 -0.454 RESID 57 (C): CB 33.966 33.966 26.229 7.737 RESID 57 (C): H 8.042 8.042 8.041 0.001 RESID 58 (R): N 120.293 120.293 120.267 0.026 RESID 58 (R): HA 3.676 3.676 3.883 -0.207 RESID 58 (R): C 179.633 179.633 178.115 1.518 RESID 58 (R): CA 60.386 60.386 59.536 0.850 RESID 58 (R): CB 29.841 29.841 29.376 0.465 RESID 58 (R): H 8.531 8.531 7.789 0.742 RESID 59 (K): N 121.166 121.166 119.921 1.245 RESID 59 (K): HA 4.036 4.036 4.134 -0.098 RESID 59 (K): C 179.220 179.220 178.293 0.927 RESID 59 (K): CA 59.530 59.530 58.833 0.697 RESID 59 (K): CB 32.110 32.110 31.786 0.324 RESID 59 (K): H 7.633 7.633 7.671 -0.038 RESID 60 (D): N 122.166 122.166 119.846 2.320 RESID 60 (D): HA 4.431 4.431 4.433 -0.002 RESID 60 (D): C 179.709 179.709 178.493 1.216 RESID 60 (D): CA 57.703 57.703 56.897 0.806 RESID 60 (D): CB 40.672 40.672 40.618 0.054 RESID 60 (D): H 8.221 8.221 7.887 0.334 RESID 61 (V): N 121.312 121.312 117.739 3.573 RESID 61 (V): HA 3.401 3.401 3.777 -0.376 RESID 61 (V): C 178.339 178.339 178.258 0.081 RESID 61 (V): CA 67.133 67.133 65.739 1.394 RESID 61 (V): CB 31.657 31.657 31.732 -0.075 RESID 61 (V): H 8.916 8.916 8.162 0.754 RESID 62 (Q): N 119.166 119.166 118.336 0.830 RESID 62 (Q): HA 3.942 3.942 4.105 -0.163 RESID 62 (Q): C 177.293 177.293 177.113 0.180 RESID 62 (Q): CA 58.280 58.280 58.148 0.132 RESID 62 (Q): CB 28.371 28.371 28.869 -0.498 RESID 62 (Q): H 7.697 7.697 7.519 0.178 RESID 63 (A): N 118.964 118.964 119.256 -0.292 RESID 63 (A): HA 4.242 4.242 4.373 -0.131 RESID 63 (A): C 177.221 177.221 176.799 0.422 RESID 63 (A): CA 53.137 53.137 52.288 0.849 RESID 63 (A): CB 18.897 18.897 19.285 -0.388 RESID 63 (A): H 7.508 7.508 7.575 -0.067 RESID 64 (C): N 119.081 119.081 118.480 0.601 RESID 64 (C): HA 4.953 4.953 4.644 0.309 RESID 64 (C): C 172.052 172.052 173.926 -1.874 RESID 64 (C): CA 51.880 51.880 58.903 -7.023 RESID 64 (C): CB 34.328 34.328 27.612 6.716 RESID 64 (C): H 7.354 7.354 7.478 -0.124 RESID 65 (D): N 124.167 124.167 125.399 -1.232 RESID 65 (D): HA 4.325 4.325 4.492 -0.167 RESID 65 (D): C 176.496 176.496 176.736 -0.240 RESID 65 (D): CA 56.724 56.724 56.258 0.466 RESID 65 (D): CB 41.313 41.313 41.177 0.136 RESID 65 (D): H 8.142 8.142 8.586 -0.444 RESID 66 (K): N 118.844 118.844 119.537 -0.693 RESID 66 (K): HA 4.524 4.524 4.376 0.148 RESID 66 (K): C 175.586 175.586 176.733 -1.147 RESID 66 (K): CA 55.275 55.275 55.361 -0.086 RESID 66 (K): CB 32.598 32.598 31.131 1.467 RESID 66 (K): H 7.858 7.858 8.214 -0.356 RESID 67 (K): N 126.081 126.081 122.661 3.420 RESID 67 (K): HA 3.915 3.915 4.310 -0.395 RESID 67 (K): C 174.665 174.665 174.938 -0.273 RESID 67 (K): CA 57.827 57.827 56.977 0.850 RESID 67 (K): CB 34.059 34.059 32.841 1.218 RESID 67 (K): H 8.790 8.790 8.065 0.725 RESID 68 (Y): N 114.138 114.138 115.742 -1.604 RESID 68 (Y): HA 5.259 5.259 4.760 0.499 RESID 68 (Y): C 175.767 175.767 174.430 1.337 RESID 68 (Y): CA 55.880 55.880 56.670 -0.791 RESID 68 (Y): CB 42.363 42.363 42.322 0.041 RESID 68 (Y): H 7.294 7.294 7.321 -0.027 RESID 69 (D): N 121.807 121.807 120.622 1.185 RESID 69 (D): HA 4.640 4.640 4.629 0.011 RESID 69 (D): C 177.812 177.812 177.417 0.395 RESID 69 (D): CA 52.110 52.110 54.248 -2.138 RESID 69 (D): CB 41.440 41.440 42.645 -1.206 RESID 69 (D): H 8.995 8.995 8.990 0.005 RESID 70 (D): N 116.686 116.686 123.552 -6.866 RESID 70 (D): HA 4.424 4.424 4.430 -0.006 RESID 70 (D): C 177.054 177.054 176.916 0.138 RESID 70 (D): CA 56.381 56.381 56.496 -0.115 RESID 70 (D): CB 40.248 40.248 40.434 -0.187 RESID 70 (D): H 8.369 8.369 8.850 -0.481 RESID 71 (Q): N 117.949 117.949 116.265 1.684 RESID 71 (Q): HA 4.456 4.456 4.445 0.011 RESID 71 (Q): C 176.273 176.273 176.763 -0.490 RESID 71 (Q): CA 55.367 55.367 55.663 -0.297 RESID 71 (Q): CB 29.330 29.330 30.102 -0.772 RESID 71 (Q): H 8.274 8.274 8.344 -0.070 RESID 72 (G): N 108.369 108.369 106.584 1.785 RESID 72 (G): C 174.145 174.145 174.368 -0.223 RESID 72 (G): CA 45.823 45.823 44.855 0.968 RESID 72 (G): H 8.174 8.174 8.244 -0.070 RESID 73 (R): N 121.554 121.554 120.039 1.515 RESID 73 (R): HA 4.485 4.485 4.625 -0.140 RESID 73 (R): C 176.855 176.855 175.574 1.281 RESID 73 (R): CA 55.289 55.289 53.426 1.863 RESID 73 (R): CB 30.558 30.558 31.454 -0.896 RESID 73 (R): H 8.462 8.462 8.002 0.460 RESID 74 (E): N 122.784 122.784 121.277 1.507 RESID 74 (E): HA 4.483 4.483 4.253 0.230 RESID 74 (E): C 178.098 178.098 176.666 1.432 RESID 74 (E): CA 57.184 57.184 57.252 -0.068 RESID 74 (E): CB 30.777 30.777 30.430 0.347 RESID 74 (E): H 8.703 8.703 8.720 -0.017 RESID 75 (T): N 114.563 114.563 114.760 -0.197 RESID 75 (T): HA 4.212 4.212 4.563 -0.351 RESID 75 (T): C 175.170 175.170 175.575 -0.405 RESID 75 (T): CA 60.589 60.589 60.264 0.325 RESID 75 (T): CB 70.952 70.952 70.474 0.478 RESID 75 (T): H 7.717 7.717 8.302 -0.585 RESID 76 (A): N 122.097 122.097 122.492 -0.395 RESID 76 (A): HA 4.038 4.038 4.135 -0.097 RESID 76 (A): C 181.906 181.906 179.433 2.473 RESID 76 (A): CA 55.654 55.654 54.651 1.003 RESID 76 (A): CB 17.993 17.993 18.198 -0.205 RESID 76 (A): H 8.734 8.734 8.683 0.051 RESID 77 (C): N 115.347 115.347 116.705 -1.358 RESID 77 (C): HA 4.480 4.480 4.292 0.188 RESID 77 (C): C 176.299 176.299 176.597 -0.298 RESID 77 (C): CA 57.701 57.701 59.707 -2.006 RESID 77 (C): CB 35.631 35.631 25.765 9.866 RESID 77 (C): H 9.073 9.073 7.784 1.289 RESID 78 (A): N 128.517 128.517 123.207 5.310 RESID 78 (A): HA 3.855 3.855 3.736 0.119 RESID 78 (A): C 178.736 178.736 179.093 -0.357 RESID 78 (A): CA 55.633 55.633 55.261 0.372 RESID 78 (A): CB 19.191 19.191 17.837 1.354 RESID 78 (A): H 7.174 7.174 8.225 -1.051 RESID 79 (K): N 118.706 118.706 117.843 0.863 RESID 79 (K): HA 3.803 3.803 4.175 -0.372 RESID 79 (K): C 179.611 179.611 178.837 0.774 RESID 79 (K): CA 59.725 59.725 58.369 1.356 RESID 79 (K): CB 32.653 32.653 32.501 0.152 RESID 79 (K): H 8.313 8.313 7.940 0.373 RESID 80 (G): N 104.822 104.822 107.845 -3.023 RESID 80 (G): C 176.504 176.504 176.017 0.487 RESID 80 (G): CA 46.839 46.839 46.584 0.255 RESID 80 (G): H 8.175 8.175 7.288 0.887 RESID 81 (I): N 123.697 123.697 123.167 0.530 RESID 81 (I): HA 3.795 3.795 3.875 -0.080 RESID 81 (I): C 177.334 177.334 177.355 -0.021 RESID 81 (I): CA 65.281 65.281 64.686 0.595 RESID 81 (I): CB 38.335 38.335 38.217 0.118 RESID 81 (I): H 7.590 7.590 8.021 -0.431 RESID 82 (R): N 118.161 118.161 118.946 -0.785 RESID 82 (R): HA 3.935 3.935 4.024 -0.089 RESID 82 (R): C 178.662 178.662 177.983 0.679 RESID 82 (R): CA 59.702 59.702 59.410 0.292 RESID 82 (R): CB 29.899 29.899 29.606 0.293 RESID 82 (R): H 7.569 7.569 7.844 -0.275 RESID 83 (E): N 115.085 115.085 118.092 -3.007 RESID 83 (E): HA 4.031 4.031 4.057 -0.026 RESID 83 (E): C 178.224 178.224 178.674 -0.450 RESID 83 (E): CA 58.304 58.304 58.421 -0.117 RESID 83 (E): CB 30.031 30.031 29.330 0.701 RESID 83 (E): H 7.786 7.786 7.892 -0.106 RESID 84 (K): N 119.183 119.183 117.485 1.698 RESID 84 (K): HA 3.830 3.830 4.152 -0.322 RESID 84 (K): C 177.933 177.933 177.059 0.874 RESID 84 (K): CA 59.043 59.043 57.995 1.048 RESID 84 (K): CB 33.650 33.650 32.261 1.389 RESID 84 (K): H 7.968 7.968 7.747 0.221 RESID 85 (Y): N 113.663 113.663 117.357 -3.694 RESID 85 (Y): HA 4.703 4.703 4.793 -0.090 RESID 85 (Y): C 174.729 174.729 174.878 -0.149 RESID 85 (Y): CA 57.202 57.202 56.687 0.515 RESID 85 (Y): CB 37.902 37.902 38.243 -0.341 RESID 85 (Y): H 7.562 7.562 7.817 -0.255 RESID 86 (K): N 121.862 121.862 122.518 -0.656 RESID 86 (K): HA 4.512 4.512 4.742 -0.230 RESID 86 (K): CA 54.942 54.942 55.055 -0.113 RESID 86 (K): CB 32.102 32.102 32.314 -0.212 RESID 86 (K): H 7.222 7.222 7.400 -0.178 RESID 87 (P): HA 4.323 4.323 4.552 -0.229 RESID 87 (P): C 176.576 176.576 176.029 0.547 RESID 87 (P): CA 63.020 63.020 62.754 0.266 RESID 87 (P): CB 32.240 32.240 32.568 -0.328 RESID 88 (A): N 125.029 125.029 122.543 2.486 RESID 88 (A): HA 4.254 4.254 4.860 -0.606 RESID 88 (A): C 177.301 177.301 176.953 0.348 RESID 88 (A): CA 52.281 52.281 51.838 0.443 RESID 88 (A): CB 19.202 19.202 17.905 1.297 RESID 88 (A): H 8.329 8.329 8.352 -0.023 RESID 89 (V): N 121.843 121.843 119.483 2.360 RESID 89 (V): HA 3.944 3.944 4.387 -0.443 RESID 89 (V): C 174.791 174.791 174.044 0.747 RESID 89 (V): CA 61.981 61.981 60.805 1.176 RESID 89 (V): CB 33.485 33.485 34.545 -1.060 RESID 89 (V): H 8.075 8.075 7.996 0.079 RESID 90 (V): N 125.399 125.399 120.298 5.101 RESID 90 (V): HA 4.138 4.138 4.455 -0.317 RESID 90 (V): C 174.340 174.340 174.428 -0.088 RESID 90 (V): CA 61.162 61.162 61.658 -0.497 RESID 90 (V): CB 33.866 33.866 33.392 0.473 RESID 90 (V): H 8.229 8.229 8.002 0.227 RESID 91 (Y): N 124.848 124.848 125.870 -1.022 RESID 91 (Y): HA 4.771 4.771 4.817 -0.046 RESID 91 (Y): C 176.658 176.658 175.972 0.686 RESID 91 (Y): CA 58.084 58.084 57.465 0.619 RESID 91 (Y): CB 41.535 41.535 41.379 0.156 RESID 91 (Y): H 9.145 9.145 8.559 0.586 RESID 92 (G): N 106.185 106.185 107.280 -1.095 RESID 92 (G): C 175.681 175.681 173.860 1.821 RESID 92 (G): CA 43.975 43.975 43.408 0.566 RESID 92 (G): H 8.730 8.730 8.759 -0.029 RESID 93 (Y): N 121.815 121.815 116.514 5.301 RESID 93 (Y): HA 3.975 3.975 4.306 -0.331 RESID 93 (Y): C 176.035 176.035 176.270 -0.235 RESID 93 (Y): CA 61.046 61.046 60.266 0.780 RESID 93 (Y): CB 38.425 38.425 37.908 0.517 RESID 93 (Y): H 8.711 8.711 8.290 0.421 RESID 94 (D): N 115.507 115.507 116.985 -1.478 RESID 94 (D): HA 4.288 4.288 4.632 -0.344 RESID 94 (D): C 177.063 177.063 177.390 -0.327 RESID 94 (D): CA 53.011 53.011 53.753 -0.742 RESID 94 (D): CB 40.167 40.167 40.808 -0.641 RESID 94 (D): H 8.010 8.010 7.731 0.279 RESID 95 (G): N 107.196 107.196 107.808 -0.612 RESID 95 (G): C 173.936 173.936 173.926 0.010 RESID 95 (G): CA 45.392 45.392 44.836 0.556 RESID 95 (G): H 7.986 7.986 7.463 0.523 RESID 96 (K): N 121.258 121.258 121.670 -0.412 RESID 96 (K): HA 4.784 4.784 4.863 -0.079 RESID 96 (K): CA 54.114 54.114 53.305 0.809 RESID 96 (K): CB 31.762 31.762 32.939 -1.177 RESID 96 (K): H 7.877 7.877 7.926 -0.049 RESID 97 (P): C 177.170 177.170 175.535 1.635 RESID 97 (P): CA 63.137 63.137 62.838 0.299 RESID 97 (P): CB 32.240 32.240 30.463 1.777 RESID 98 (L): N 123.503 123.503 121.991 1.512 RESID 98 (L): HA 4.360 4.360 4.735 -0.375 RESID 98 (L): C 176.354 176.354 175.365 0.989 RESID 98 (L): CA 53.927 53.927 52.891 1.036 RESID 98 (L): CB 42.272 42.272 46.183 -3.911 RESID 98 (L): H 8.850 8.850 7.816 1.034 RESID 99 (D): N 122.212 122.212 121.482 0.730 RESID 99 (D): HA 4.597 4.597 4.626 -0.029 RESID 99 (D): C 175.819 175.819 175.328 0.491 RESID 99 (D): CA 53.856 53.856 53.924 -0.068 RESID 99 (D): CB 40.989 40.989 38.765 2.224 RESID 99 (D): H 8.517 8.517 8.620 -0.103 RESID 100 (L): N 125.874 125.874 121.473 4.401 RESID 100 (L): HA 4.366 4.366 4.586 -0.220 RESID 100 (L): C 178.426 178.426 176.541 1.885 RESID 100 (L): CA 53.631 53.631 54.611 -0.980 RESID 100 (L): CB 40.676 40.676 43.245 -2.569 RESID 100 (L): H 8.281 8.281 7.753 0.528 RESID 101 (G): N 110.604 110.604 110.375 0.229 RESID 101 (G): C 176.936 176.936 175.483 1.453 RESID 101 (G): CA 47.827 47.827 47.476 0.351 RESID 101 (G): H 8.914 8.914 8.570 0.344 RESID 102 (F): N 117.639 117.639 114.323 3.316 RESID 102 (F): HA 4.381 4.381 4.972 -0.591 RESID 102 (F): C 177.878 177.878 176.048 1.830 RESID 102 (F): CA 59.139 59.139 56.113 3.026 RESID 102 (F): CB 36.935 36.935 37.789 -0.854 RESID 102 (F): H 7.992 7.992 7.822 0.170 RESID 103 (C): N 121.136 121.136 120.670 0.466 RESID 103 (C): HA 4.385 4.385 4.950 -0.565 RESID 103 (C): C 172.780 172.780 176.767 -3.987 RESID 103 (C): CA 53.696 53.696 59.347 -5.651 RESID 103 (C): CB 34.237 34.237 26.949 7.288 RESID 103 (C): H 7.362 7.362 7.857 -0.495 RESID 104 (T): N 114.773 114.773 116.071 -1.298 RESID 104 (T): HA 3.984 3.984 4.039 -0.055 RESID 104 (T): C 176.624 176.624 175.873 0.751 RESID 104 (T): CA 65.180 65.180 65.233 -0.053 RESID 104 (T): CB 69.062 69.062 68.350 0.712 RESID 104 (T): H 7.864 7.864 7.834 0.030 RESID 105 (L): N 119.785 119.785 119.663 0.122 RESID 105 (L): HA 4.331 4.331 4.270 0.061 RESID 105 (L): C 177.208 177.208 177.306 -0.098 RESID 105 (L): CA 55.453 55.453 56.017 -0.565 RESID 105 (L): CB 41.293 41.293 41.474 -0.181 RESID 105 (L): H 7.238 7.238 7.735 -0.497 RESID 106 (A): N 119.309 119.309 118.625 0.684 RESID 106 (A): HA 4.527 4.527 4.550 -0.023 RESID 106 (A): C 178.769 178.769 177.826 0.943 RESID 106 (A): CA 52.049 52.049 51.654 0.395 RESID 106 (A): CB 18.820 18.820 20.562 -1.742 RESID 106 (A): H 7.432 7.432 7.503 -0.071 RESID 107 (G): N 109.793 109.793 108.354 1.439 RESID 107 (G): CA 47.119 47.119 45.616 1.503 RESID 107 (G): H 7.918 7.918 7.772 0.146 RESID 108 (I): HA 4.266 4.266 3.821 0.445 RESID 108 (I): CA 63.263 63.263 63.459 -0.196 RESID 108 (I): CB 38.261 38.261 37.964 0.297 RESID 109 (R): HA 4.755 4.755 4.395 0.360 RESID 109 (R): C 181.344 181.344 177.418 3.926 RESID 109 (R): CA 55.939 55.939 57.201 -1.262 RESID 109 (R): CB 30.283 30.283 29.416 0.867 RESID 110 (E): N 122.944 122.944 121.474 1.470 RESID 110 (E): HA 3.617 3.617 4.158 -0.541 RESID 110 (E): C 177.797 177.797 178.076 -0.279 RESID 110 (E): CA 60.728 60.728 58.891 1.837 RESID 110 (E): CB 28.871 28.871 28.812 0.059 RESID 110 (E): H 8.003 8.003 8.454 -0.451 RESID 111 (V): N 117.101 117.101 120.068 -2.967 RESID 111 (V): HA 3.511 3.511 3.640 -0.129 RESID 111 (V): C 177.710 177.710 178.324 -0.614 RESID 111 (V): CA 66.430 66.430 66.742 -0.312 RESID 111 (V): CB 31.213 31.213 31.191 0.022 RESID 111 (V): H 8.106 8.106 7.577 0.529 RESID 112 (D): N 122.242 122.242 121.308 0.934 RESID 112 (D): HA 4.304 4.304 4.401 -0.097 RESID 112 (D): C 176.912 176.912 178.081 -1.169 RESID 112 (D): CA 57.417 57.417 57.118 0.299 RESID 112 (D): CB 40.476 40.476 39.973 0.503 RESID 112 (D): H 7.401 7.401 7.883 -0.482 RESID 113 (C): N 120.819 120.819 117.634 3.185 RESID 113 (C): HA 3.309 3.309 4.173 -0.864 RESID 113 (C): C 175.270 175.270 176.856 -1.586 RESID 113 (C): CA 59.759 59.759 61.109 -1.350 RESID 113 (C): CB 33.835 33.835 25.566 8.269 RESID 113 (C): H 7.785 7.785 7.761 0.024 RESID 114 (R): N 118.654 118.654 121.162 -2.508 RESID 114 (R): HA 3.641 3.641 3.957 -0.316 RESID 114 (R): C 179.018 179.018 178.237 0.781 RESID 114 (R): CA 60.193 60.193 59.099 1.094 RESID 114 (R): CB 29.713 29.713 29.657 0.056 RESID 114 (R): H 8.142 8.142 7.761 0.381 RESID 115 (K): N 120.964 120.964 117.967 2.997 RESID 115 (K): HA 4.030 4.030 4.216 -0.186 RESID 115 (K): C 180.092 180.092 178.997 1.095 RESID 115 (K): CA 59.568 59.568 59.083 0.485 RESID 115 (K): CB 32.221 32.221 32.577 -0.356 RESID 115 (K): H 7.936 7.936 7.733 0.203 RESID 116 (D): N 121.690 121.690 120.791 0.899 RESID 116 (D): HA 4.513 4.513 4.480 0.033 RESID 116 (D): C 179.419 179.419 178.325 1.094 RESID 116 (D): CA 57.237 57.237 57.347 -0.110 RESID 116 (D): CB 40.648 40.648 40.528 0.120 RESID 116 (D): H 8.558 8.558 7.705 0.853 RESID 117 (A): N 122.784 122.784 122.816 -0.032 RESID 117 (A): HA 4.023 4.023 4.160 -0.137 RESID 117 (A): C 178.789 178.789 179.453 -0.664 RESID 117 (A): CA 55.051 55.051 55.312 -0.261 RESID 117 (A): CB 19.175 19.175 18.744 0.431 RESID 117 (A): H 8.703 8.703 8.397 0.306 RESID 118 (Q): N 115.510 115.510 115.510 0.000 RESID 118 (Q): HA 3.944 3.944 4.134 -0.190 RESID 118 (Q): C 178.745 178.745 177.376 1.369 RESID 118 (Q): CA 58.482 58.482 57.932 0.550 RESID 118 (Q): CB 28.397 28.397 28.198 0.199 RESID 118 (Q): H 7.664 7.664 8.119 -0.455 RESID 119 (T): N 110.110 110.110 109.039 1.071 RESID 119 (T): HA 4.237 4.237 4.349 -0.112 RESID 119 (T): C 175.861 175.861 175.572 0.289 RESID 119 (T): CA 64.604 64.604 63.278 1.326 RESID 119 (T): CB 69.716 69.716 69.188 0.528 RESID 119 (T): H 7.726 7.726 7.705 0.021 RESID 120 (C): N 118.523 118.523 123.141 -4.618 RESID 120 (C): HA 4.733 4.733 4.538 0.195 RESID 120 (C): C 175.165 175.165 174.721 0.444 RESID 120 (C): CA 52.973 52.973 59.659 -6.686 RESID 120 (C): CB 36.731 36.731 24.868 11.863 RESID 120 (C): H 7.756 7.756 7.994 -0.238 RESID 121 (D): N 119.081 119.081 121.947 -2.866 RESID 121 (D): HA 4.678 4.678 4.505 0.173 RESID 121 (D): CA 56.224 56.224 56.743 -0.519 RESID 121 (D): CB 42.731 42.731 41.829 0.902 RESID 121 (D): H 7.354 7.354 8.112 -0.758 RESID 122 (K): HA 3.575 3.575 4.372 -0.797 RESID 122 (K): C 175.510 175.510 177.076 -1.566 RESID 122 (K): CA 57.839 57.839 57.827 0.012 RESID 122 (K): CB 30.750 30.750 34.152 -3.402 RESID 123 (K): N 119.980 119.980 119.239 0.741 RESID 123 (K): HA 4.294 4.294 4.424 -0.130 RESID 123 (K): C 176.968 176.968 178.637 -1.669 RESID 123 (K): CA 55.904 55.904 56.985 -1.081 RESID 123 (K): CB 33.232 33.232 32.777 0.455 RESID 123 (K): H 7.799 7.799 8.193 -0.394 RESID 124 (Y): N 122.378 122.378 124.379 -2.001 RESID 124 (Y): HA 3.895 3.895 4.202 -0.307 RESID 124 (Y): C 177.126 177.126 176.389 0.737 RESID 124 (Y): CA 60.211 60.211 60.824 -0.613 RESID 124 (Y): CB 38.271 38.271 38.299 -0.028 RESID 124 (Y): H 8.536 8.536 8.448 0.088 RESID 125 (E): N 118.610 118.610 116.070 2.540 RESID 125 (E): HA 4.268 4.268 4.480 -0.212 RESID 125 (E): C 177.387 177.387 176.047 1.340 RESID 125 (E): CA 55.759 55.759 55.524 0.235 RESID 125 (E): CB 27.321 27.321 30.349 -3.028 RESID 125 (E): H 8.385 8.385 8.490 -0.105 RESID 126 (S): N 115.949 115.949 117.231 -1.282 RESID 126 (S): HA 3.959 3.959 4.097 -0.138 RESID 126 (S): C 176.047 176.047 175.811 0.236 RESID 126 (S): CA 62.439 62.439 62.395 0.044 RESID 126 (S): CB 63.299 63.299 63.173 0.126 RESID 126 (S): H 7.823 7.823 7.640 0.183 RESID 127 (D): N 120.920 120.920 120.405 0.515 RESID 127 (D): HA 4.407 4.407 4.311 0.096 RESID 127 (D): C 178.234 178.234 177.842 0.392 RESID 127 (D): CA 57.411 57.411 57.549 -0.138 RESID 127 (D): CB 39.716 39.716 40.798 -1.082 RESID 127 (D): H 8.683 8.683 8.637 0.046 RESID 128 (K): N 121.753 121.753 118.585 3.168 RESID 128 (K): HA 4.004 4.004 4.095 -0.091 RESID 128 (K): C 179.395 179.395 178.197 1.198 RESID 128 (K): CA 59.471 59.471 58.482 0.989 RESID 128 (K): CB 32.401 32.401 31.888 0.513 RESID 128 (K): H 7.771 7.771 7.995 -0.224 RESID 129 (C): N 120.109 120.109 119.647 0.462 RESID 129 (C): HA 4.194 4.194 4.355 -0.161 RESID 129 (C): C 176.779 176.779 176.960 -0.181 RESID 129 (C): CA 59.790 59.790 60.639 -0.849 RESID 129 (C): CB 36.879 36.879 26.117 10.762 RESID 129 (C): H 7.973 7.973 8.297 -0.324 RESID 130 (L): N 121.804 121.804 121.850 -0.046 RESID 130 (L): HA 4.090 4.090 3.968 0.122 RESID 130 (L): C 179.373 179.373 178.571 0.802 RESID 130 (L): CA 57.368 57.368 58.153 -0.784 RESID 130 (L): CB 42.098 42.098 41.915 0.183 RESID 130 (L): H 8.666 8.666 8.426 0.240 RESID 131 (N): N 118.535 118.535 116.477 2.058 RESID 131 (N): HA 4.238 4.238 4.477 -0.239 RESID 131 (N): C 177.830 177.830 177.320 0.510 RESID 131 (N): CA 56.256 56.256 55.732 0.524 RESID 131 (N): CB 37.817 37.817 37.939 -0.122 RESID 131 (N): H 8.438 8.438 7.934 0.504 RESID 132 (A): N 121.485 121.485 122.038 -0.553 RESID 132 (A): HA 4.219 4.219 4.221 -0.002 RESID 132 (A): C 180.726 180.726 178.634 2.092 RESID 132 (A): CA 54.963 54.963 54.338 0.625 RESID 132 (A): CB 17.821 17.821 18.876 -1.055 RESID 132 (A): H 7.541 7.541 7.500 0.041 RESID 133 (I): N 120.979 120.979 117.103 3.876 RESID 133 (I): HA 3.931 3.931 3.914 0.017 RESID 133 (I): C 178.114 178.114 177.421 0.693 RESID 133 (I): CA 63.353 63.353 62.025 1.328 RESID 133 (I): CB 36.454 36.454 37.523 -1.069 RESID 133 (I): H 7.551 7.551 7.632 -0.081 RESID 134 (K): N 121.415 121.415 119.736 1.679 RESID 134 (K): HA 3.588 3.588 4.091 -0.503 RESID 134 (K): C 179.561 179.561 178.211 1.350 RESID 134 (K): CA 60.108 60.108 59.743 0.365 RESID 134 (K): CB 32.161 32.161 32.342 -0.180 RESID 134 (K): H 8.414 8.414 7.828 0.586 RESID 135 (E): N 116.099 116.099 117.353 -1.254 RESID 135 (E): HA 3.929 3.929 4.170 -0.241 RESID 135 (E): C 178.239 178.239 179.015 -0.776 RESID 135 (E): CA 58.646 58.646 58.654 -0.008 RESID 135 (E): CB 29.638 29.638 29.148 0.490 RESID 135 (E): H 7.473 7.473 7.793 -0.320 RESID 136 (K): N 119.805 119.805 120.108 -0.303 RESID 136 (K): HA 3.906 3.906 4.125 -0.219 RESID 136 (K): C 177.600 177.600 177.550 0.050 RESID 136 (K): CA 58.749 58.749 57.502 1.247 RESID 136 (K): CB 33.238 33.238 32.204 1.034 RESID 136 (K): H 7.540 7.540 7.395 0.145 RESID 137 (Y): N 114.768 114.768 116.660 -1.892 RESID 137 (Y): HA 4.523 4.523 4.731 -0.208 RESID 137 (Y): C 174.690 174.690 174.804 -0.114 RESID 137 (Y): CA 58.359 58.359 55.410 2.949 RESID 137 (Y): CB 38.328 38.328 36.653 1.675 RESID 137 (Y): H 7.488 7.488 7.309 0.179 RESID 138 (K): N 123.694 123.694 123.684 0.010 RESID 138 (K): HA 4.501 4.501 4.356 0.145 RESID 138 (K): CA 55.282 55.282 55.783 -0.501 RESID 138 (K): CB 32.124 32.124 33.201 -1.077 RESID 138 (K): H 7.217 7.217 7.316 -0.099 RESID 139 (P): HA 4.452 4.452 4.576 -0.124 RESID 139 (P): C 176.974 176.974 176.198 0.776 RESID 139 (P): CA 63.189 63.189 62.792 0.397 RESID 139 (P): CB 32.251 32.251 29.865 2.386 RESID 140 (V): N 121.098 121.098 117.774 3.324 RESID 140 (V): HA 4.102 4.102 3.984 0.118 RESID 140 (V): C 176.207 176.207 176.200 0.007 RESID 140 (V): CA 62.356 62.356 64.106 -1.750 RESID 140 (V): CB 33.256 33.256 32.119 1.137 RESID 140 (V): H 8.272 8.272 7.928 0.344 RESID 141 (V): N 124.167 124.167 120.206 3.961 RESID 141 (V): HA 4.122 4.122 4.221 -0.099 RESID 141 (V): C 175.415 175.415 174.869 0.546 RESID 141 (V): CA 61.731 61.731 62.255 -0.524 RESID 141 (V): CB 33.145 33.145 32.572 0.573 RESID 141 (V): H 8.142 8.142 7.822 0.320 RESID 142 (D): N 126.737 126.737 128.639 -1.902 RESID 142 (D): HA 4.812 4.812 4.982 -0.170 RESID 142 (D): CA 52.217 52.217 51.122 1.095 RESID 142 (D): CB 41.368 41.368 42.665 -1.297 RESID 142 (D): H 8.419 8.419 8.191 0.228 RESID 143 (P): HA 4.411 4.411 4.199 0.212 RESID 143 (P): C 176.662 176.662 176.866 -0.204 RESID 143 (P): CA 63.247 63.247 64.020 -0.773 RESID 143 (P): CB 32.310 32.310 32.173 0.137 RESID 144 (N): N 119.287 119.287 117.901 1.386 RESID 144 (N): HA 4.947 4.947 4.875 0.072 RESID 144 (N): CA 51.633 51.633 51.102 0.531 RESID 144 (N): CB 38.859 38.859 39.818 -0.959 RESID 144 (N): H 8.432 8.432 8.278 0.154 RESID 145 (P): HA 4.680 4.680 4.831 -0.151 RESID 145 (P): CA 61.640 61.640 61.967 -0.327 RESID 145 (P): CB 30.918 30.918 31.274 -0.356 RESID 146 (P): HA 4.377 4.377 4.318 0.059 RESID 146 (P): C 175.876 175.876 176.195 -0.319 RESID 146 (P): CA 63.174 63.174 63.708 -0.534 RESID 146 (P): CB 31.939 31.939 31.934 0.005 N HA C CA CB H RESID 28 (V): 0.412 0.064 0.597 -0.831 2.273 0.580 RESID 29 (F): -2.942 -0.097 -0.402 -0.134 -1.631 -0.020 RESID 30 (D): -1.062 -0.047 ----- 0.464 -0.812 -0.272 RESID 31 (P): ----- 0.085 ----- -0.237 -0.465 ----- RESID 32 (P): ----- 0.009 0.015 0.044 0.665 ----- RESID 33 (T): -1.342 -0.000 1.159 1.537 0.749 -0.423 RESID 34 (Q): 0.714 0.253 0.818 0.856 2.514 0.577 RESID 35 (Y): 0.299 0.167 0.151 1.368 -0.298 1.030 RESID 36 (G): 1.077 ----- -0.237 -1.175 ----- -0.537 RESID 37 (Y): 2.519 -0.392 0.873 1.364 -1.455 0.771 RESID 38 (D): 1.028 -0.120 1.001 0.251 -2.045 1.625 RESID 39 (G): -4.428 ----- 0.451 -0.273 ----- -0.221 RESID 40 (K): -0.025 -0.195 ----- 0.891 -1.930 0.496 RESID 41 (P): ----- -0.199 0.657 0.176 -0.097 ----- RESID 42 (L): 3.067 -0.273 -1.681 -0.517 -0.138 -0.105 RESID 43 (D): -1.628 -0.241 -1.612 0.501 -1.925 -0.473 RESID 44 (A): -6.640 -0.181 0.441 0.829 -0.436 -0.195 RESID 45 (S): -1.089 -0.036 0.699 -0.080 -0.292 -0.278 RESID 46 (F): 1.595 -0.152 0.492 0.128 0.423 0.187 RESID 47 (C): -3.447 0.023 0.809 -5.860 10.828 -0.366 RESID 48 (R): 0.962 -0.058 0.463 0.601 0.860 0.274 RESID 49 (T): -6.718 0.166 0.193 -1.453 -0.343 -0.074 RESID 50 (A): -0.133 0.108 -0.342 -0.459 -1.549 0.128 RESID 51 (G): 3.979 ----- ----- 0.569 ----- 0.174 RESID 52 (S): ----- 0.126 0.436 0.030 -0.368 ----- RESID 53 (R): 0.740 0.228 -0.343 0.962 1.377 -0.539 RESID 54 (E): 0.297 -0.500 -0.137 0.863 -0.614 0.073 RESID 55 (K): 1.096 -0.274 0.429 1.225 -0.617 0.202 RESID 56 (D): 2.428 -0.202 -0.111 0.541 -0.270 -0.565 RESID 57 (C): 0.816 -0.736 -0.899 -0.454 7.737 0.001 RESID 58 (R): 0.026 -0.207 1.518 0.850 0.465 0.742 RESID 59 (K): 1.245 -0.098 0.927 0.697 0.324 -0.038 RESID 60 (D): 2.320 -0.002 1.216 0.806 0.054 0.334 RESID 61 (V): 3.573 -0.376 0.081 1.394 -0.075 0.754 RESID 62 (Q): 0.830 -0.163 0.180 0.132 -0.498 0.178 RESID 63 (A): -0.292 -0.131 0.422 0.849 -0.388 -0.067 RESID 64 (C): 0.601 0.309 -1.874 -7.023 6.716 -0.124 RESID 65 (D): -1.232 -0.167 -0.240 0.466 0.136 -0.444 RESID 66 (K): -0.693 0.148 -1.147 -0.086 1.467 -0.356 RESID 67 (K): 3.420 -0.395 -0.273 0.850 1.218 0.725 RESID 68 (Y): -1.604 0.499 1.337 -0.791 0.041 -0.027 RESID 69 (D): 1.185 0.011 0.395 -2.138 -1.206 0.005 RESID 70 (D): -6.866 -0.006 0.138 -0.115 -0.187 -0.481 RESID 71 (Q): 1.684 0.011 -0.490 -0.297 -0.772 -0.070 RESID 72 (G): 1.785 ----- -0.223 0.968 ----- -0.070 RESID 73 (R): 1.515 -0.140 1.281 1.863 -0.896 0.460 RESID 74 (E): 1.507 0.230 1.432 -0.068 0.347 -0.017 RESID 75 (T): -0.197 -0.351 -0.405 0.325 0.478 -0.585 RESID 76 (A): -0.395 -0.097 2.473 1.003 -0.205 0.051 RESID 77 (C): -1.358 0.188 -0.298 -2.006 9.866 1.289 RESID 78 (A): 5.310 0.119 -0.357 0.372 1.354 -1.051 RESID 79 (K): 0.863 -0.372 0.774 1.356 0.152 0.373 RESID 80 (G): -3.023 ----- 0.487 0.255 ----- 0.887 RESID 81 (I): 0.530 -0.080 -0.021 0.595 0.118 -0.431 RESID 82 (R): -0.785 -0.089 0.679 0.292 0.293 -0.275 RESID 83 (E): -3.007 -0.026 -0.450 -0.117 0.701 -0.106 RESID 84 (K): 1.698 -0.322 0.874 1.048 1.389 0.221 RESID 85 (Y): -3.694 -0.090 -0.149 0.515 -0.341 -0.255 RESID 86 (K): -0.656 -0.230 ----- -0.113 -0.212 -0.178 RESID 87 (P): ----- -0.229 0.547 0.266 -0.328 ----- RESID 88 (A): 2.486 -0.606 0.348 0.443 1.297 -0.023 RESID 89 (V): 2.360 -0.443 0.747 1.176 -1.060 0.079 RESID 90 (V): 5.101 -0.317 -0.088 -0.497 0.473 0.227 RESID 91 (Y): -1.022 -0.046 0.686 0.619 0.156 0.586 RESID 92 (G): -1.095 ----- 1.821 0.566 ----- -0.029 RESID 93 (Y): 5.301 -0.331 -0.235 0.780 0.517 0.421 RESID 94 (D): -1.478 -0.344 -0.327 -0.742 -0.641 0.279 RESID 95 (G): -0.612 ----- 0.010 0.556 ----- 0.523 RESID 96 (K): -0.412 -0.079 ----- 0.809 -1.177 -0.049 RESID 97 (P): ----- ----- 1.635 0.299 1.777 ----- RESID 98 (L): 1.512 -0.375 0.989 1.036 -3.911 1.034 RESID 99 (D): 0.730 -0.029 0.491 -0.068 2.224 -0.103 RESID 100 (L): 4.401 -0.220 1.885 -0.980 -2.569 0.528 RESID 101 (G): 0.229 ----- 1.453 0.351 ----- 0.344 RESID 102 (F): 3.316 -0.591 1.830 3.026 -0.854 0.170 RESID 103 (C): 0.466 -0.565 -3.987 -5.651 7.288 -0.495 RESID 104 (T): -1.298 -0.055 0.751 -0.053 0.712 0.030 RESID 105 (L): 0.122 0.061 -0.098 -0.565 -0.181 -0.497 RESID 106 (A): 0.684 -0.023 0.943 0.395 -1.742 -0.071 RESID 107 (G): 1.439 ----- ----- 1.503 ----- 0.146 RESID 108 (I): ----- 0.445 ----- -0.196 0.297 ----- RESID 109 (R): ----- 0.360 3.926 -1.262 0.867 ----- RESID 110 (E): 1.470 -0.541 -0.279 1.837 0.059 -0.451 RESID 111 (V): -2.967 -0.129 -0.614 -0.312 0.022 0.529 RESID 112 (D): 0.934 -0.097 -1.169 0.299 0.503 -0.482 RESID 113 (C): 3.185 -0.864 -1.586 -1.350 8.269 0.024 RESID 114 (R): -2.508 -0.316 0.781 1.094 0.056 0.381 RESID 115 (K): 2.997 -0.186 1.095 0.485 -0.356 0.203 RESID 116 (D): 0.899 0.033 1.094 -0.110 0.120 0.853 RESID 117 (A): -0.032 -0.137 -0.664 -0.261 0.431 0.306 RESID 118 (Q): 0.000 -0.190 1.369 0.550 0.199 -0.455 RESID 119 (T): 1.071 -0.112 0.289 1.326 0.528 0.021 RESID 120 (C): -4.618 0.195 0.444 -6.686 11.863 -0.238 RESID 121 (D): -2.866 0.173 ----- -0.519 0.902 -0.758 RESID 122 (K): ----- -0.797 -1.566 0.012 -3.402 ----- RESID 123 (K): 0.741 -0.130 -1.669 -1.081 0.455 -0.394 RESID 124 (Y): -2.001 -0.307 0.737 -0.613 -0.028 0.088 RESID 125 (E): 2.540 -0.212 1.340 0.235 -3.028 -0.105 RESID 126 (S): -1.282 -0.138 0.236 0.044 0.126 0.183 RESID 127 (D): 0.515 0.096 0.392 -0.138 -1.082 0.046 RESID 128 (K): 3.168 -0.091 1.198 0.989 0.513 -0.224 RESID 129 (C): 0.462 -0.161 -0.181 -0.849 10.762 -0.324 RESID 130 (L): -0.046 0.122 0.802 -0.784 0.183 0.240 RESID 131 (N): 2.058 -0.239 0.510 0.524 -0.122 0.504 RESID 132 (A): -0.553 -0.002 2.092 0.625 -1.055 0.041 RESID 133 (I): 3.876 0.017 0.693 1.328 -1.069 -0.081 RESID 134 (K): 1.679 -0.503 1.350 0.365 -0.180 0.586 RESID 135 (E): -1.254 -0.241 -0.776 -0.008 0.490 -0.320 RESID 136 (K): -0.303 -0.219 0.050 1.247 1.034 0.145 RESID 137 (Y): -1.892 -0.208 -0.114 2.949 1.675 0.179 RESID 138 (K): 0.010 0.145 ----- -0.501 -1.077 -0.099 RESID 139 (P): ----- -0.124 0.776 0.397 2.386 ----- RESID 140 (V): 3.324 0.118 0.007 -1.750 1.137 0.344 RESID 141 (V): 3.961 -0.099 0.546 -0.524 0.573 0.320 RESID 142 (D): -1.902 -0.170 ----- 1.095 -1.297 0.228 RESID 143 (P): ----- 0.212 -0.204 -0.773 0.137 ----- RESID 144 (N): 1.386 0.072 ----- 0.531 -0.959 0.154 RESID 145 (P): ----- -0.151 ----- -0.327 -0.356 ----- RESID 146 (P): ----- 0.059 -0.319 -0.534 0.005 ----- DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 107 Average Difference: -0.312 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 128 Average Difference: 0.070 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 107 Average Difference: -0.305 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 120 Average Difference: -0.025 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 2.734 ppm Count: 111 Average Difference: -0.587 +/- 2.682 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 107 Average Difference: -0.077 +/- 0.440 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 123.762 -2.721 RESID 27 (D): HA 4.638 4.638 4.744 -0.106 RESID 27 (D): C 175.878 175.878 176.415 -0.537 RESID 27 (D): CA 54.382 54.382 53.949 0.433 RESID 27 (D): CB 41.729 41.729 41.486 0.243 RESID 27 (D): H 8.639 8.639 8.930 -0.291 RESID 28 (V): N 119.901 119.901 115.555 4.346 RESID 28 (V): HA 4.033 4.033 3.830 0.203 RESID 28 (V): C 175.521 175.521 174.407 1.114 RESID 28 (V): CA 62.216 62.216 64.162 -1.946 RESID 28 (V): CB 33.003 33.003 29.416 3.587 RESID 28 (V): H 8.113 8.113 7.975 0.138 RESID 29 (F): N 123.707 123.707 120.650 3.057 RESID 29 (F): HA 4.656 4.656 4.827 -0.171 RESID 29 (F): C 174.874 174.874 174.565 0.309 RESID 29 (F): CA 57.159 57.159 57.094 0.065 RESID 29 (F): CB 39.795 39.795 40.733 -0.938 RESID 29 (F): H 8.255 8.255 7.715 0.540 RESID 30 (D): N 124.203 124.203 127.259 -3.056 RESID 30 (D): HA 4.838 4.838 4.698 0.140 RESID 30 (D): CA 52.385 52.385 52.974 -0.589 RESID 30 (D): CB 40.801 40.801 41.256 -0.455 RESID 30 (D): H 8.226 8.226 8.080 0.146 RESID 31 (P): HA 4.537 4.537 4.532 0.005 RESID 31 (P): CA 61.664 61.664 62.344 -0.680 RESID 31 (P): CB 30.826 30.826 31.574 -0.748 RESID 32 (P): HA 4.426 4.426 4.222 0.204 RESID 32 (P): C 177.226 177.226 176.534 0.692 RESID 32 (P): CA 63.169 63.169 63.848 -0.679 RESID 32 (P): CB 31.948 31.948 31.607 0.341 RESID 33 (T): N 114.158 114.158 115.284 -1.126 RESID 33 (T): HA 4.195 4.195 3.942 0.253 RESID 33 (T): C 174.468 174.468 174.576 -0.108 RESID 33 (T): CA 62.110 62.110 62.831 -0.721 RESID 33 (T): CB 69.975 69.975 67.754 2.221 RESID 33 (T): H 8.096 8.096 8.407 -0.311 RESID 34 (Q): N 122.411 122.411 121.502 0.909 RESID 34 (Q): HA 4.263 4.263 4.293 -0.030 RESID 34 (Q): C 175.445 175.445 173.873 1.572 RESID 34 (Q): CA 55.763 55.763 55.221 0.542 RESID 34 (Q): CB 29.691 29.691 29.790 -0.099 RESID 34 (Q): H 8.278 8.278 7.605 0.673 RESID 35 (Y): N 121.048 121.048 118.250 2.798 RESID 35 (Y): HA 4.520 4.520 4.692 -0.172 RESID 35 (Y): C 176.314 176.314 175.881 0.433 RESID 35 (Y): CA 57.972 57.972 56.941 1.031 RESID 35 (Y): CB 38.936 38.936 39.691 -0.755 RESID 35 (Y): H 8.227 8.227 7.321 0.906 RESID 36 (G): N 109.711 109.711 108.632 1.079 RESID 36 (G): C 174.128 174.128 174.775 -0.647 RESID 36 (G): CA 45.212 45.212 46.158 -0.946 RESID 36 (G): H 8.247 8.247 8.942 -0.695 RESID 37 (Y): N 120.302 120.302 117.302 3.000 RESID 37 (Y): HA 4.482 4.482 4.818 -0.336 RESID 37 (Y): C 175.864 175.864 174.513 1.351 RESID 37 (Y): CA 58.541 58.541 55.735 2.806 RESID 37 (Y): CB 38.715 38.715 39.162 -0.447 RESID 37 (Y): H 8.101 8.101 7.843 0.258 RESID 38 (D): N 121.883 121.883 119.868 2.015 RESID 38 (D): HA 4.486 4.486 4.488 -0.002 RESID 38 (D): C 176.538 176.538 175.891 0.647 RESID 38 (D): CA 54.223 54.223 55.340 -1.117 RESID 38 (D): CB 40.988 40.988 40.733 0.254 RESID 38 (D): H 8.266 8.266 7.985 0.281 RESID 39 (G): N 107.705 107.705 110.259 -2.554 RESID 39 (G): C 173.822 173.822 172.946 0.876 RESID 39 (G): CA 45.404 45.404 44.610 0.794 RESID 39 (G): H 7.647 7.647 8.119 -0.472 RESID 40 (K): N 121.621 121.621 121.911 -0.290 RESID 40 (K): HA 4.575 4.575 4.895 -0.320 RESID 40 (K): CA 54.100 54.100 52.802 1.298 RESID 40 (K): CB 32.510 32.510 34.278 -1.768 RESID 40 (K): H 7.908 7.908 7.441 0.467 RESID 41 (P): HA 4.352 4.352 4.951 -0.599 RESID 41 (P): C 176.806 176.806 176.462 0.344 RESID 41 (P): CA 62.758 62.758 62.231 0.527 RESID 41 (P): CB 32.314 32.314 33.077 -0.763 RESID 42 (L): N 123.488 123.488 120.577 2.911 RESID 42 (L): HA 4.049 4.049 4.599 -0.550 RESID 42 (L): C 174.973 174.973 176.007 -1.034 RESID 42 (L): CA 55.436 55.436 55.456 -0.020 RESID 42 (L): CB 42.093 42.093 41.647 0.446 RESID 42 (L): H 8.499 8.499 8.618 -0.119 RESID 43 (D): N 123.354 123.354 124.097 -0.743 RESID 43 (D): HA 4.498 4.498 4.806 -0.308 RESID 43 (D): C 175.947 175.947 176.312 -0.365 RESID 43 (D): CA 52.858 52.858 53.280 -0.422 RESID 43 (D): CB 42.221 42.221 44.822 -2.601 RESID 43 (D): H 7.789 7.789 8.601 -0.812 RESID 44 (A): N 120.147 120.147 123.278 -3.131 RESID 44 (A): HA 3.986 3.986 4.204 -0.218 RESID 44 (A): C 179.476 179.476 179.126 0.350 RESID 44 (A): CA 55.163 55.163 54.091 1.072 RESID 44 (A): CB 18.387 18.387 18.884 -0.496 RESID 44 (A): H 8.561 8.561 8.534 0.027 RESID 45 (S): N 115.037 115.037 115.312 -0.275 RESID 45 (S): HA 4.151 4.151 4.038 0.113 RESID 45 (S): C 177.191 177.191 176.363 0.828 RESID 45 (S): CA 61.629 61.629 61.164 0.465 RESID 45 (S): CB 62.804 62.804 62.348 0.456 RESID 45 (S): H 8.466 8.466 8.242 0.224 RESID 46 (F): N 125.030 125.030 120.274 4.756 RESID 46 (F): HA 4.231 4.231 4.384 -0.153 RESID 46 (F): C 176.850 176.850 177.525 -0.675 RESID 46 (F): CA 60.806 60.806 60.471 0.335 RESID 46 (F): CB 39.881 39.881 38.213 1.668 RESID 46 (F): H 8.034 8.034 7.292 0.742 RESID 47 (C): N 113.943 113.943 116.551 -2.608 RESID 47 (C): HA 4.251 4.251 4.371 -0.120 RESID 47 (C): C 176.449 176.449 176.189 0.260 RESID 47 (C): CA 53.600 53.600 59.418 -5.818 RESID 47 (C): CB 36.391 36.391 25.611 10.780 RESID 47 (C): H 7.691 7.691 8.285 -0.594 RESID 48 (R): N 119.958 119.958 121.163 -1.205 RESID 48 (R): HA 4.080 4.080 4.122 -0.042 RESID 48 (R): C 177.904 177.904 177.723 0.181 RESID 48 (R): CA 58.907 58.907 59.683 -0.776 RESID 48 (R): CB 30.171 30.171 30.105 0.066 RESID 48 (R): H 7.628 7.628 7.541 0.087 RESID 49 (T): N 106.445 106.445 112.487 -6.042 RESID 49 (T): HA 4.385 4.385 4.215 0.170 RESID 49 (T): C 174.758 174.758 175.062 -0.304 RESID 49 (T): CA 61.573 61.573 64.601 -3.028 RESID 49 (T): CB 68.794 68.794 68.504 0.290 RESID 49 (T): H 7.307 7.307 7.869 -0.562 RESID 50 (A): N 122.242 122.242 121.730 0.512 RESID 50 (A): HA 4.404 4.404 4.362 0.042 RESID 50 (A): C 178.554 178.554 178.818 -0.264 RESID 50 (A): CA 52.381 52.381 53.095 -0.714 RESID 50 (A): CB 18.395 18.395 19.105 -0.710 RESID 50 (A): H 7.401 7.401 7.161 0.240 RESID 51 (G): N 110.604 110.604 106.944 3.660 RESID 51 (G): CA 47.022 47.022 46.825 0.197 RESID 51 (G): H 8.285 8.285 8.116 0.169 RESID 52 (S): HA 4.382 4.382 4.240 0.142 RESID 52 (S): C 175.774 175.774 176.030 -0.256 RESID 52 (S): CA 60.803 60.803 61.623 -0.820 RESID 52 (S): CB 62.827 62.827 62.877 -0.050 RESID 53 (R): N 119.682 119.682 117.505 2.177 RESID 53 (R): HA 4.880 4.880 4.546 0.334 RESID 53 (R): C 175.796 175.796 177.478 -1.682 RESID 53 (R): CA 55.738 55.738 56.352 -0.614 RESID 53 (R): CB 30.237 30.237 29.908 0.329 RESID 53 (R): H 7.894 7.894 8.451 -0.557 RESID 54 (E): N 122.318 122.318 121.929 0.389 RESID 54 (E): HA 3.595 3.595 3.934 -0.339 RESID 54 (E): C 177.523 177.523 178.311 -0.788 RESID 54 (E): CA 61.223 61.223 59.662 1.561 RESID 54 (E): CB 28.937 28.937 28.876 0.061 RESID 54 (E): H 7.730 7.730 8.000 -0.270 RESID 55 (K): N 118.377 118.377 117.426 0.951 RESID 55 (K): HA 3.828 3.828 4.040 -0.212 RESID 55 (K): C 179.205 179.205 178.926 0.279 RESID 55 (K): CA 60.427 60.427 59.444 0.983 RESID 55 (K): CB 31.601 31.601 32.156 -0.555 RESID 55 (K): H 8.659 8.659 7.708 0.951 RESID 56 (D): N 121.614 121.614 120.194 1.420 RESID 56 (D): HA 4.311 4.311 4.678 -0.367 RESID 56 (D): C 177.393 177.393 177.785 -0.392 RESID 56 (D): CA 57.316 57.316 56.673 0.643 RESID 56 (D): CB 40.423 40.423 41.312 -0.889 RESID 56 (D): H 7.646 7.646 7.586 0.060 RESID 57 (C): N 120.345 120.345 120.723 -0.378 RESID 57 (C): HA 3.601 3.601 3.830 -0.229 RESID 57 (C): C 175.772 175.772 176.520 -0.748 RESID 57 (C): CA 60.197 60.197 61.618 -1.421 RESID 57 (C): CB 33.966 33.966 25.907 8.059 RESID 57 (C): H 8.042 8.042 8.621 -0.579 RESID 58 (R): N 120.293 120.293 118.915 1.378 RESID 58 (R): HA 3.676 3.676 3.865 -0.189 RESID 58 (R): C 179.633 179.633 178.552 1.081 RESID 58 (R): CA 60.386 60.386 59.535 0.851 RESID 58 (R): CB 29.841 29.841 29.234 0.607 RESID 58 (R): H 8.531 8.531 8.478 0.053 RESID 59 (K): N 121.166 121.166 119.707 1.459 RESID 59 (K): HA 4.036 4.036 4.144 -0.108 RESID 59 (K): C 179.220 179.220 178.446 0.774 RESID 59 (K): CA 59.530 59.530 58.576 0.954 RESID 59 (K): CB 32.110 32.110 31.968 0.142 RESID 59 (K): H 7.633 7.633 7.495 0.138 RESID 60 (D): N 122.166 122.166 120.370 1.796 RESID 60 (D): HA 4.431 4.431 4.449 -0.018 RESID 60 (D): C 179.709 179.709 178.827 0.882 RESID 60 (D): CA 57.703 57.703 57.337 0.366 RESID 60 (D): CB 40.672 40.672 41.079 -0.407 RESID 60 (D): H 8.221 8.221 8.172 0.049 RESID 61 (V): N 121.312 121.312 118.579 2.733 RESID 61 (V): HA 3.401 3.401 3.765 -0.364 RESID 61 (V): C 178.339 178.339 176.409 1.930 RESID 61 (V): CA 67.133 67.133 64.994 2.139 RESID 61 (V): CB 31.657 31.657 31.814 -0.157 RESID 61 (V): H 8.916 8.916 8.118 0.798 RESID 62 (Q): N 119.166 119.166 116.644 2.522 RESID 62 (Q): HA 3.942 3.942 4.124 -0.182 RESID 62 (Q): C 177.293 177.293 177.886 -0.593 RESID 62 (Q): CA 58.280 58.280 57.915 0.365 RESID 62 (Q): CB 28.371 28.371 29.191 -0.820 RESID 62 (Q): H 7.697 7.697 7.481 0.216 RESID 63 (A): N 118.964 118.964 122.288 -3.324 RESID 63 (A): HA 4.242 4.242 4.204 0.038 RESID 63 (A): C 177.221 177.221 178.169 -0.948 RESID 63 (A): CA 53.137 53.137 53.870 -0.733 RESID 63 (A): CB 18.897 18.897 18.805 0.092 RESID 63 (A): H 7.508 7.508 7.941 -0.433 RESID 64 (C): N 119.081 119.081 118.131 0.950 RESID 64 (C): HA 4.953 4.953 4.342 0.611 RESID 64 (C): C 172.052 172.052 175.180 -3.128 RESID 64 (C): CA 51.880 51.880 59.010 -7.130 RESID 64 (C): CB 34.328 34.328 24.425 9.903 RESID 64 (C): H 7.354 7.354 7.798 -0.444 RESID 65 (D): N 124.167 124.167 125.724 -1.557 RESID 65 (D): HA 4.325 4.325 4.430 -0.105 RESID 65 (D): C 176.496 176.496 176.612 -0.116 RESID 65 (D): CA 56.724 56.724 56.703 0.021 RESID 65 (D): CB 41.313 41.313 41.525 -0.212 RESID 65 (D): H 8.142 8.142 8.018 0.124 RESID 66 (K): N 118.844 118.844 120.055 -1.211 RESID 66 (K): HA 4.524 4.524 4.394 0.130 RESID 66 (K): C 175.586 175.586 176.679 -1.093 RESID 66 (K): CA 55.275 55.275 55.703 -0.428 RESID 66 (K): CB 32.598 32.598 32.346 0.251 RESID 66 (K): H 7.858 7.858 8.277 -0.419 RESID 67 (K): N 126.081 126.081 125.119 0.962 RESID 67 (K): HA 3.915 3.915 4.087 -0.172 RESID 67 (K): C 174.665 174.665 175.066 -0.401 RESID 67 (K): CA 57.827 57.827 57.877 -0.050 RESID 67 (K): CB 34.059 34.059 33.068 0.991 RESID 67 (K): H 8.790 8.790 8.327 0.463 RESID 68 (Y): N 114.138 114.138 114.333 -0.195 RESID 68 (Y): HA 5.259 5.259 4.698 0.561 RESID 68 (Y): C 175.767 175.767 175.087 0.680 RESID 68 (Y): CA 55.880 55.880 56.860 -0.980 RESID 68 (Y): CB 42.363 42.363 42.161 0.202 RESID 68 (Y): H 7.294 7.294 7.450 -0.156 RESID 69 (D): N 121.807 121.807 121.365 0.442 RESID 69 (D): HA 4.640 4.640 4.684 -0.044 RESID 69 (D): C 177.812 177.812 177.396 0.416 RESID 69 (D): CA 52.110 52.110 54.370 -2.260 RESID 69 (D): CB 41.440 41.440 43.003 -1.563 RESID 69 (D): H 8.995 8.995 8.873 0.122 RESID 70 (D): N 116.686 116.686 124.219 -7.533 RESID 70 (D): HA 4.424 4.424 4.467 -0.043 RESID 70 (D): C 177.054 177.054 177.015 0.039 RESID 70 (D): CA 56.381 56.381 56.439 -0.058 RESID 70 (D): CB 40.248 40.248 40.941 -0.694 RESID 70 (D): H 8.369 8.369 8.821 -0.452 RESID 71 (Q): N 117.949 117.949 117.164 0.785 RESID 71 (Q): HA 4.456 4.456 4.377 0.079 RESID 71 (Q): C 176.273 176.273 176.839 -0.566 RESID 71 (Q): CA 55.367 55.367 55.827 -0.460 RESID 71 (Q): CB 29.330 29.330 29.073 0.257 RESID 71 (Q): H 8.274 8.274 8.526 -0.252 RESID 72 (G): N 108.369 108.369 107.628 0.741 RESID 72 (G): C 174.145 174.145 173.817 0.328 RESID 72 (G): CA 45.823 45.823 45.162 0.661 RESID 72 (G): H 8.174 8.174 8.143 0.031 RESID 73 (R): N 121.554 121.554 119.278 2.276 RESID 73 (R): HA 4.485 4.485 4.597 -0.112 RESID 73 (R): C 176.855 176.855 175.908 0.947 RESID 73 (R): CA 55.289 55.289 54.333 0.956 RESID 73 (R): CB 30.558 30.558 31.243 -0.685 RESID 73 (R): H 8.462 8.462 7.928 0.534 RESID 74 (E): N 122.784 122.784 120.544 2.240 RESID 74 (E): HA 4.483 4.483 4.306 0.177 RESID 74 (E): C 178.098 178.098 176.891 1.207 RESID 74 (E): CA 57.184 57.184 57.282 -0.099 RESID 74 (E): CB 30.777 30.777 29.944 0.833 RESID 74 (E): H 8.703 8.703 8.635 0.068 RESID 75 (T): N 114.563 114.563 115.556 -0.993 RESID 75 (T): HA 4.212 4.212 4.513 -0.301 RESID 75 (T): C 175.170 175.170 175.633 -0.463 RESID 75 (T): CA 60.589 60.589 60.223 0.366 RESID 75 (T): CB 70.952 70.952 71.291 -0.339 RESID 75 (T): H 7.717 7.717 8.082 -0.365 RESID 76 (A): N 122.097 122.097 123.361 -1.264 RESID 76 (A): HA 4.038 4.038 4.026 0.012 RESID 76 (A): C 181.906 181.906 179.032 2.874 RESID 76 (A): CA 55.654 55.654 55.116 0.538 RESID 76 (A): CB 17.993 17.993 18.359 -0.366 RESID 76 (A): H 8.734 8.734 8.823 -0.089 RESID 77 (C): N 115.347 115.347 115.529 -0.182 RESID 77 (C): HA 4.480 4.480 4.145 0.335 RESID 77 (C): C 176.299 176.299 176.785 -0.486 RESID 77 (C): CA 57.701 57.701 59.469 -1.768 RESID 77 (C): CB 35.631 35.631 25.692 9.939 RESID 77 (C): H 9.073 9.073 8.214 0.859 RESID 78 (A): N 128.517 128.517 124.113 4.404 RESID 78 (A): HA 3.855 3.855 3.870 -0.015 RESID 78 (A): C 178.736 178.736 179.131 -0.395 RESID 78 (A): CA 55.633 55.633 54.931 0.702 RESID 78 (A): CB 19.191 19.191 17.879 1.312 RESID 78 (A): H 7.174 7.174 7.882 -0.708 RESID 79 (K): N 118.706 118.706 119.111 -0.405 RESID 79 (K): HA 3.803 3.803 4.422 -0.619 RESID 79 (K): C 179.611 179.611 179.106 0.505 RESID 79 (K): CA 59.725 59.725 58.573 1.152 RESID 79 (K): CB 32.653 32.653 32.654 -0.001 RESID 79 (K): H 8.313 8.313 8.307 0.006 RESID 80 (G): N 104.822 104.822 107.532 -2.710 RESID 80 (G): C 176.504 176.504 176.047 0.457 RESID 80 (G): CA 46.839 46.839 46.960 -0.121 RESID 80 (G): H 8.175 8.175 7.736 0.439 RESID 81 (I): N 123.697 123.697 122.972 0.725 RESID 81 (I): HA 3.795 3.795 3.916 -0.121 RESID 81 (I): C 177.334 177.334 177.686 -0.352 RESID 81 (I): CA 65.281 65.281 64.584 0.697 RESID 81 (I): CB 38.335 38.335 38.155 0.180 RESID 81 (I): H 7.590 7.590 7.414 0.176 RESID 82 (R): N 118.161 118.161 118.675 -0.514 RESID 82 (R): HA 3.935 3.935 3.983 -0.048 RESID 82 (R): C 178.662 178.662 178.353 0.309 RESID 82 (R): CA 59.702 59.702 58.940 0.762 RESID 82 (R): CB 29.899 29.899 29.151 0.748 RESID 82 (R): H 7.569 7.569 7.635 -0.066 RESID 83 (E): N 115.085 115.085 118.140 -3.055 RESID 83 (E): HA 4.031 4.031 3.917 0.114 RESID 83 (E): C 178.224 178.224 177.874 0.350 RESID 83 (E): CA 58.304 58.304 58.109 0.195 RESID 83 (E): CB 30.031 30.031 29.099 0.931 RESID 83 (E): H 7.786 7.786 7.722 0.064 RESID 84 (K): N 119.183 119.183 119.058 0.125 RESID 84 (K): HA 3.830 3.830 3.872 -0.042 RESID 84 (K): C 177.933 177.933 178.271 -0.338 RESID 84 (K): CA 59.043 59.043 58.261 0.782 RESID 84 (K): CB 33.650 33.650 32.668 0.982 RESID 84 (K): H 7.968 7.968 7.431 0.537 RESID 85 (Y): N 113.663 113.663 115.985 -2.322 RESID 85 (Y): HA 4.703 4.703 4.562 0.141 RESID 85 (Y): C 174.729 174.729 174.360 0.369 RESID 85 (Y): CA 57.202 57.202 56.458 0.744 RESID 85 (Y): CB 37.902 37.902 37.138 0.764 RESID 85 (Y): H 7.562 7.562 7.718 -0.156 RESID 86 (K): N 121.862 121.862 121.190 0.672 RESID 86 (K): HA 4.512 4.512 4.202 0.310 RESID 86 (K): CA 54.942 54.942 55.651 -0.709 RESID 86 (K): CB 32.102 32.102 32.234 -0.132 RESID 86 (K): H 7.222 7.222 7.609 -0.387 RESID 87 (P): HA 4.323 4.323 4.375 -0.052 RESID 87 (P): C 176.576 176.576 176.739 -0.163 RESID 87 (P): CA 63.020 63.020 62.466 0.554 RESID 87 (P): CB 32.240 32.240 32.471 -0.231 RESID 88 (A): N 125.029 125.029 124.212 0.817 RESID 88 (A): HA 4.254 4.254 4.255 -0.001 RESID 88 (A): C 177.301 177.301 176.569 0.732 RESID 88 (A): CA 52.281 52.281 52.306 -0.025 RESID 88 (A): CB 19.202 19.202 17.688 1.514 RESID 88 (A): H 8.329 8.329 8.249 0.080 RESID 89 (V): N 121.843 121.843 119.718 2.125 RESID 89 (V): HA 3.944 3.944 4.416 -0.472 RESID 89 (V): C 174.791 174.791 174.225 0.566 RESID 89 (V): CA 61.981 61.981 60.463 1.518 RESID 89 (V): CB 33.485 33.485 34.681 -1.196 RESID 89 (V): H 8.075 8.075 7.805 0.270 RESID 90 (V): N 125.399 125.399 122.298 3.101 RESID 90 (V): HA 4.138 4.138 4.332 -0.194 RESID 90 (V): C 174.340 174.340 175.143 -0.803 RESID 90 (V): CA 61.162 61.162 61.949 -0.787 RESID 90 (V): CB 33.866 33.866 30.597 3.269 RESID 90 (V): H 8.229 8.229 8.228 0.001 RESID 91 (Y): N 124.848 124.848 127.211 -2.363 RESID 91 (Y): HA 4.771 4.771 4.482 0.289 RESID 91 (Y): C 176.658 176.658 175.885 0.773 RESID 91 (Y): CA 58.084 58.084 58.572 -0.488 RESID 91 (Y): CB 41.535 41.535 40.809 0.726 RESID 91 (Y): H 9.145 9.145 8.198 0.947 RESID 92 (G): N 106.185 106.185 106.309 -0.124 RESID 92 (G): C 175.681 175.681 174.729 0.952 RESID 92 (G): CA 43.975 43.975 43.313 0.662 RESID 92 (G): H 8.730 8.730 8.676 0.054 RESID 93 (Y): N 121.815 121.815 117.553 4.262 RESID 93 (Y): HA 3.975 3.975 4.324 -0.349 RESID 93 (Y): C 176.035 176.035 176.154 -0.119 RESID 93 (Y): CA 61.046 61.046 59.767 1.279 RESID 93 (Y): CB 38.425 38.425 38.330 0.095 RESID 93 (Y): H 8.711 8.711 8.804 -0.093 RESID 94 (D): N 115.507 115.507 118.984 -3.477 RESID 94 (D): HA 4.288 4.288 4.305 -0.017 RESID 94 (D): C 177.063 177.063 176.989 0.074 RESID 94 (D): CA 53.011 53.011 53.809 -0.798 RESID 94 (D): CB 40.167 40.167 40.603 -0.436 RESID 94 (D): H 8.010 8.010 7.820 0.190 RESID 95 (G): N 107.196 107.196 107.227 -0.031 RESID 95 (G): C 173.936 173.936 172.748 1.188 RESID 95 (G): CA 45.392 45.392 45.234 0.157 RESID 95 (G): H 7.986 7.986 7.923 0.063 RESID 96 (K): N 121.258 121.258 117.690 3.568 RESID 96 (K): HA 4.784 4.784 4.955 -0.171 RESID 96 (K): CA 54.114 54.114 52.444 1.670 RESID 96 (K): CB 31.762 31.762 34.041 -2.279 RESID 96 (K): H 7.877 7.877 7.397 0.480 RESID 97 (P): C 177.170 177.170 175.666 1.504 RESID 97 (P): CA 63.137 63.137 62.912 0.225 RESID 97 (P): CB 32.240 32.240 30.575 1.665 RESID 98 (L): N 123.503 123.503 120.999 2.504 RESID 98 (L): HA 4.360 4.360 4.738 -0.378 RESID 98 (L): C 176.354 176.354 175.277 1.077 RESID 98 (L): CA 53.927 53.927 52.641 1.286 RESID 98 (L): CB 42.272 42.272 45.715 -3.443 RESID 98 (L): H 8.850 8.850 7.860 0.990 RESID 99 (D): N 122.212 122.212 124.246 -2.034 RESID 99 (D): HA 4.597 4.597 4.624 -0.027 RESID 99 (D): C 175.819 175.819 176.383 -0.564 RESID 99 (D): CA 53.856 53.856 55.575 -1.719 RESID 99 (D): CB 40.989 40.989 42.250 -1.261 RESID 99 (D): H 8.517 8.517 8.636 -0.119 RESID 100 (L): N 125.874 125.874 116.859 9.015 RESID 100 (L): HA 4.366 4.366 3.807 0.559 RESID 100 (L): C 178.426 178.426 177.133 1.293 RESID 100 (L): CA 53.631 53.631 55.554 -1.923 RESID 100 (L): CB 40.676 40.676 38.884 1.792 RESID 100 (L): H 8.281 8.281 8.506 -0.225 RESID 101 (G): N 110.604 110.604 108.976 1.628 RESID 101 (G): C 176.936 176.936 174.872 2.064 RESID 101 (G): CA 47.827 47.827 47.181 0.646 RESID 101 (G): H 8.914 8.914 8.249 0.665 RESID 102 (F): N 117.639 117.639 114.609 3.030 RESID 102 (F): HA 4.381 4.381 5.133 -0.752 RESID 102 (F): C 177.878 177.878 175.175 2.703 RESID 102 (F): CA 59.139 59.139 55.974 3.164 RESID 102 (F): CB 36.935 36.935 38.294 -1.359 RESID 102 (F): H 7.992 7.992 7.801 0.191 RESID 103 (C): N 121.136 121.136 118.761 2.375 RESID 103 (C): HA 4.385 4.385 4.320 0.065 RESID 103 (C): C 172.780 172.780 176.939 -4.159 RESID 103 (C): CA 53.696 53.696 58.816 -5.120 RESID 103 (C): CB 34.237 34.237 27.026 7.211 RESID 103 (C): H 7.362 7.362 7.868 -0.506 RESID 104 (T): N 114.773 114.773 118.880 -4.107 RESID 104 (T): HA 3.984 3.984 4.295 -0.311 RESID 104 (T): C 176.624 176.624 176.420 0.204 RESID 104 (T): CA 65.180 65.180 66.343 -1.163 RESID 104 (T): CB 69.062 69.062 68.735 0.327 RESID 104 (T): H 7.864 7.864 7.775 0.089 RESID 105 (L): N 119.785 119.785 118.078 1.707 RESID 105 (L): HA 4.331 4.331 4.185 0.146 RESID 105 (L): C 177.208 177.208 177.160 0.048 RESID 105 (L): CA 55.453 55.453 55.351 0.102 RESID 105 (L): CB 41.293 41.293 40.999 0.294 RESID 105 (L): H 7.238 7.238 8.245 -1.007 RESID 106 (A): N 119.309 119.309 119.841 -0.532 RESID 106 (A): HA 4.527 4.527 4.655 -0.128 RESID 106 (A): C 178.769 178.769 177.894 0.875 RESID 106 (A): CA 52.049 52.049 51.444 0.605 RESID 106 (A): CB 18.820 18.820 20.754 -1.934 RESID 106 (A): H 7.432 7.432 7.676 -0.244 RESID 107 (G): N 109.793 109.793 109.361 0.432 RESID 107 (G): CA 47.119 47.119 46.526 0.593 RESID 107 (G): H 7.918 7.918 7.814 0.104 RESID 108 (I): HA 4.266 4.266 3.867 0.399 RESID 108 (I): CA 63.263 63.263 63.208 0.055 RESID 108 (I): CB 38.261 38.261 37.996 0.265 RESID 109 (R): HA 4.755 4.755 4.126 0.629 RESID 109 (R): C 181.344 181.344 177.428 3.916 RESID 109 (R): CA 55.939 55.939 57.088 -1.149 RESID 109 (R): CB 30.283 30.283 28.879 1.404 RESID 110 (E): N 122.944 122.944 121.379 1.565 RESID 110 (E): HA 3.617 3.617 3.976 -0.359 RESID 110 (E): C 177.797 177.797 177.702 0.095 RESID 110 (E): CA 60.728 60.728 59.507 1.221 RESID 110 (E): CB 28.871 28.871 29.558 -0.687 RESID 110 (E): H 8.003 8.003 7.505 0.498 RESID 111 (V): N 117.101 117.101 117.944 -0.843 RESID 111 (V): HA 3.511 3.511 3.663 -0.152 RESID 111 (V): C 177.710 177.710 178.295 -0.585 RESID 111 (V): CA 66.430 66.430 66.161 0.269 RESID 111 (V): CB 31.213 31.213 31.203 0.010 RESID 111 (V): H 8.106 8.106 7.358 0.748 RESID 112 (D): N 122.242 122.242 118.573 3.669 RESID 112 (D): HA 4.304 4.304 4.504 -0.200 RESID 112 (D): C 176.912 176.912 178.106 -1.194 RESID 112 (D): CA 57.417 57.417 56.620 0.797 RESID 112 (D): CB 40.476 40.476 41.174 -0.698 RESID 112 (D): H 7.401 7.401 8.109 -0.708 RESID 113 (C): N 120.819 120.819 119.255 1.564 RESID 113 (C): HA 3.309 3.309 4.123 -0.814 RESID 113 (C): C 175.270 175.270 176.557 -1.287 RESID 113 (C): CA 59.759 59.759 61.922 -2.163 RESID 113 (C): CB 33.835 33.835 26.516 7.319 RESID 113 (C): H 7.785 7.785 8.198 -0.413 RESID 114 (R): N 118.654 118.654 118.907 -0.253 RESID 114 (R): HA 3.641 3.641 4.071 -0.430 RESID 114 (R): C 179.018 179.018 177.843 1.175 RESID 114 (R): CA 60.193 60.193 58.500 1.693 RESID 114 (R): CB 29.713 29.713 29.042 0.671 RESID 114 (R): H 8.142 8.142 7.652 0.490 RESID 115 (K): N 120.964 120.964 119.046 1.918 RESID 115 (K): HA 4.030 4.030 4.216 -0.186 RESID 115 (K): C 180.092 180.092 178.932 1.160 RESID 115 (K): CA 59.568 59.568 58.925 0.643 RESID 115 (K): CB 32.221 32.221 32.467 -0.246 RESID 115 (K): H 7.936 7.936 7.697 0.239 RESID 116 (D): N 121.690 121.690 120.018 1.672 RESID 116 (D): HA 4.513 4.513 4.613 -0.100 RESID 116 (D): C 179.419 179.419 178.258 1.161 RESID 116 (D): CA 57.237 57.237 56.938 0.299 RESID 116 (D): CB 40.648 40.648 40.970 -0.322 RESID 116 (D): H 8.558 8.558 7.743 0.815 RESID 117 (A): N 122.784 122.784 123.422 -0.638 RESID 117 (A): HA 4.023 4.023 4.156 -0.133 RESID 117 (A): C 178.789 178.789 179.377 -0.588 RESID 117 (A): CA 55.051 55.051 55.279 -0.228 RESID 117 (A): CB 19.175 19.175 18.529 0.646 RESID 117 (A): H 8.703 8.703 7.838 0.865 RESID 118 (Q): N 115.510 115.510 115.995 -0.485 RESID 118 (Q): HA 3.944 3.944 4.221 -0.277 RESID 118 (Q): C 178.745 178.745 177.848 0.897 RESID 118 (Q): CA 58.482 58.482 57.417 1.065 RESID 118 (Q): CB 28.397 28.397 28.303 0.094 RESID 118 (Q): H 7.664 7.664 8.405 -0.741 RESID 119 (T): N 110.110 110.110 116.231 -6.121 RESID 119 (T): HA 4.237 4.237 4.163 0.074 RESID 119 (T): C 175.861 175.861 175.117 0.744 RESID 119 (T): CA 64.604 64.604 65.087 -0.483 RESID 119 (T): CB 69.716 69.716 69.033 0.683 RESID 119 (T): H 7.726 7.726 7.740 -0.014 RESID 120 (C): N 118.523 118.523 119.712 -1.189 RESID 120 (C): HA 4.733 4.733 4.637 0.096 RESID 120 (C): C 175.165 175.165 174.752 0.413 RESID 120 (C): CA 52.973 52.973 58.058 -5.085 RESID 120 (C): CB 36.731 36.731 25.762 10.969 RESID 120 (C): H 7.756 7.756 7.675 0.081 RESID 121 (D): N 119.081 119.081 122.646 -3.565 RESID 121 (D): HA 4.678 4.678 4.467 0.211 RESID 121 (D): CA 56.224 56.224 56.776 -0.552 RESID 121 (D): CB 42.731 42.731 41.300 1.431 RESID 121 (D): H 7.354 7.354 7.985 -0.631 RESID 122 (K): HA 3.575 3.575 4.426 -0.851 RESID 122 (K): C 175.510 175.510 176.903 -1.393 RESID 122 (K): CA 57.839 57.839 56.963 0.876 RESID 122 (K): CB 30.750 30.750 33.487 -2.737 RESID 123 (K): N 119.980 119.980 118.345 1.635 RESID 123 (K): HA 4.294 4.294 4.357 -0.063 RESID 123 (K): C 176.968 176.968 179.056 -2.088 RESID 123 (K): CA 55.904 55.904 56.757 -0.853 RESID 123 (K): CB 33.232 33.232 32.980 0.252 RESID 123 (K): H 7.799 7.799 7.553 0.246 RESID 124 (Y): N 122.378 122.378 118.463 3.915 RESID 124 (Y): HA 3.895 3.895 4.548 -0.653 RESID 124 (Y): C 177.126 177.126 176.821 0.305 RESID 124 (Y): CA 60.211 60.211 59.282 0.929 RESID 124 (Y): CB 38.271 38.271 37.661 0.610 RESID 124 (Y): H 8.536 8.536 7.198 1.338 RESID 125 (E): N 118.610 118.610 118.959 -0.349 RESID 125 (E): HA 4.268 4.268 4.386 -0.118 RESID 125 (E): C 177.387 177.387 178.605 -1.218 RESID 125 (E): CA 55.759 55.759 57.388 -1.629 RESID 125 (E): CB 27.321 27.321 28.120 -0.799 RESID 125 (E): H 8.385 8.385 8.640 -0.255 RESID 126 (S): N 115.949 115.949 116.323 -0.374 RESID 126 (S): HA 3.959 3.959 4.133 -0.174 RESID 126 (S): C 176.047 176.047 175.802 0.245 RESID 126 (S): CA 62.439 62.439 62.277 0.162 RESID 126 (S): CB 63.299 63.299 63.042 0.257 RESID 126 (S): H 7.823 7.823 7.553 0.270 RESID 127 (D): N 120.920 120.920 120.942 -0.022 RESID 127 (D): HA 4.407 4.407 4.350 0.057 RESID 127 (D): C 178.234 178.234 178.358 -0.124 RESID 127 (D): CA 57.411 57.411 57.647 -0.236 RESID 127 (D): CB 39.716 39.716 40.438 -0.722 RESID 127 (D): H 8.683 8.683 8.042 0.641 RESID 128 (K): N 121.753 121.753 118.952 2.801 RESID 128 (K): HA 4.004 4.004 4.135 -0.131 RESID 128 (K): C 179.395 179.395 179.042 0.353 RESID 128 (K): CA 59.471 59.471 58.452 1.019 RESID 128 (K): CB 32.401 32.401 31.717 0.684 RESID 128 (K): H 7.771 7.771 8.224 -0.453 RESID 129 (C): N 120.109 120.109 120.095 0.014 RESID 129 (C): HA 4.194 4.194 4.270 -0.076 RESID 129 (C): C 176.779 176.779 176.728 0.051 RESID 129 (C): CA 59.790 59.790 61.733 -1.943 RESID 129 (C): CB 36.879 36.879 26.288 10.591 RESID 129 (C): H 7.973 7.973 8.168 -0.195 RESID 130 (L): N 121.804 121.804 122.284 -0.480 RESID 130 (L): HA 4.090 4.090 3.984 0.106 RESID 130 (L): C 179.373 179.373 178.592 0.781 RESID 130 (L): CA 57.368 57.368 58.642 -1.274 RESID 130 (L): CB 42.098 42.098 41.694 0.404 RESID 130 (L): H 8.666 8.666 8.539 0.127 RESID 131 (N): N 118.535 118.535 116.005 2.530 RESID 131 (N): HA 4.238 4.238 4.534 -0.296 RESID 131 (N): C 177.830 177.830 177.135 0.695 RESID 131 (N): CA 56.256 56.256 55.603 0.653 RESID 131 (N): CB 37.817 37.817 37.935 -0.118 RESID 131 (N): H 8.438 8.438 7.954 0.484 RESID 132 (A): N 121.485 121.485 121.315 0.170 RESID 132 (A): HA 4.219 4.219 4.272 -0.053 RESID 132 (A): C 180.726 180.726 178.677 2.049 RESID 132 (A): CA 54.963 54.963 53.976 0.987 RESID 132 (A): CB 17.821 17.821 18.868 -1.047 RESID 132 (A): H 7.541 7.541 7.218 0.323 RESID 133 (I): N 120.979 120.979 116.336 4.643 RESID 133 (I): HA 3.931 3.931 3.908 0.023 RESID 133 (I): C 178.114 178.114 177.418 0.696 RESID 133 (I): CA 63.353 63.353 61.913 1.440 RESID 133 (I): CB 36.454 36.454 37.404 -0.951 RESID 133 (I): H 7.551 7.551 7.823 -0.272 RESID 134 (K): N 121.415 121.415 118.767 2.648 RESID 134 (K): HA 3.588 3.588 4.160 -0.572 RESID 134 (K): C 179.561 179.561 179.003 0.558 RESID 134 (K): CA 60.108 60.108 59.435 0.673 RESID 134 (K): CB 32.161 32.161 32.375 -0.214 RESID 134 (K): H 8.414 8.414 7.462 0.952 RESID 135 (E): N 116.099 116.099 118.600 -2.501 RESID 135 (E): HA 3.929 3.929 4.222 -0.293 RESID 135 (E): C 178.239 178.239 178.605 -0.366 RESID 135 (E): CA 58.646 58.646 58.707 -0.061 RESID 135 (E): CB 29.638 29.638 29.016 0.622 RESID 135 (E): H 7.473 7.473 8.060 -0.587 RESID 136 (K): N 119.805 119.805 119.772 0.033 RESID 136 (K): HA 3.906 3.906 4.166 -0.260 RESID 136 (K): C 177.600 177.600 177.228 0.372 RESID 136 (K): CA 58.749 58.749 58.070 0.679 RESID 136 (K): CB 33.238 33.238 32.194 1.044 RESID 136 (K): H 7.540 7.540 7.685 -0.145 RESID 137 (Y): N 114.768 114.768 117.503 -2.735 RESID 137 (Y): HA 4.523 4.523 4.686 -0.163 RESID 137 (Y): C 174.690 174.690 174.262 0.428 RESID 137 (Y): CA 58.359 58.359 56.379 1.980 RESID 137 (Y): CB 38.328 38.328 37.855 0.473 RESID 137 (Y): H 7.488 7.488 7.668 -0.180 RESID 138 (K): N 123.694 123.694 121.468 2.226 RESID 138 (K): HA 4.501 4.501 4.294 0.207 RESID 138 (K): CA 55.282 55.282 55.952 -0.670 RESID 138 (K): CB 32.124 32.124 31.778 0.346 RESID 138 (K): H 7.217 7.217 7.219 -0.002 RESID 139 (P): HA 4.452 4.452 4.523 -0.071 RESID 139 (P): C 176.974 176.974 175.935 1.039 RESID 139 (P): CA 63.189 63.189 63.098 0.091 RESID 139 (P): CB 32.251 32.251 30.276 1.975 RESID 140 (V): N 121.098 121.098 115.548 5.550 RESID 140 (V): HA 4.102 4.102 4.139 -0.037 RESID 140 (V): C 176.207 176.207 175.482 0.725 RESID 140 (V): CA 62.356 62.356 62.266 0.090 RESID 140 (V): CB 33.256 33.256 31.992 1.264 RESID 140 (V): H 8.272 8.272 8.063 0.209 RESID 141 (V): N 124.167 124.167 123.491 0.676 RESID 141 (V): HA 4.122 4.122 4.230 -0.108 RESID 141 (V): C 175.415 175.415 175.348 0.067 RESID 141 (V): CA 61.731 61.731 61.598 0.133 RESID 141 (V): CB 33.145 33.145 31.656 1.489 RESID 141 (V): H 8.142 8.142 7.470 0.672 RESID 142 (D): N 126.737 126.737 128.071 -1.334 RESID 142 (D): HA 4.812 4.812 4.954 -0.142 RESID 142 (D): CA 52.217 52.217 51.775 0.442 RESID 142 (D): CB 41.368 41.368 41.343 0.025 RESID 142 (D): H 8.419 8.419 8.405 0.014 RESID 143 (P): HA 4.411 4.411 4.353 0.058 RESID 143 (P): C 176.662 176.662 176.595 0.067 RESID 143 (P): CA 63.247 63.247 63.218 0.029 RESID 143 (P): CB 32.310 32.310 32.320 -0.010 RESID 144 (N): N 119.287 119.287 116.675 2.612 RESID 144 (N): HA 4.947 4.947 4.950 -0.003 RESID 144 (N): CA 51.633 51.633 51.551 0.082 RESID 144 (N): CB 38.859 38.859 39.912 -1.053 RESID 144 (N): H 8.432 8.432 8.162 0.270 RESID 145 (P): HA 4.680 4.680 4.777 -0.097 RESID 145 (P): CA 61.640 61.640 61.959 -0.319 RESID 145 (P): CB 30.918 30.918 31.318 -0.400 RESID 146 (P): HA 4.377 4.377 4.381 -0.004 RESID 146 (P): C 175.876 175.876 176.550 -0.674 RESID 146 (P): CA 63.174 63.174 62.681 0.493 RESID 146 (P): CB 31.939 31.939 31.895 0.044 N HA C CA CB H RESID 28 (V): 4.346 0.203 1.114 -1.946 3.587 0.138 RESID 29 (F): 3.057 -0.171 0.309 0.065 -0.938 0.540 RESID 30 (D): -3.056 0.140 ----- -0.589 -0.455 0.146 RESID 31 (P): ----- 0.005 ----- -0.680 -0.748 ----- RESID 32 (P): ----- 0.204 0.692 -0.679 0.341 ----- RESID 33 (T): -1.126 0.253 -0.108 -0.721 2.221 -0.311 RESID 34 (Q): 0.909 -0.030 1.572 0.542 -0.099 0.673 RESID 35 (Y): 2.798 -0.172 0.433 1.031 -0.755 0.906 RESID 36 (G): 1.079 ----- -0.647 -0.946 ----- -0.695 RESID 37 (Y): 3.000 -0.336 1.351 2.806 -0.447 0.258 RESID 38 (D): 2.015 -0.002 0.647 -1.117 0.254 0.281 RESID 39 (G): -2.554 ----- 0.876 0.794 ----- -0.472 RESID 40 (K): -0.290 -0.320 ----- 1.298 -1.768 0.467 RESID 41 (P): ----- -0.599 0.344 0.527 -0.763 ----- RESID 42 (L): 2.911 -0.550 -1.034 -0.020 0.446 -0.119 RESID 43 (D): -0.743 -0.308 -0.365 -0.422 -2.601 -0.812 RESID 44 (A): -3.131 -0.218 0.350 1.072 -0.496 0.027 RESID 45 (S): -0.275 0.113 0.828 0.465 0.456 0.224 RESID 46 (F): 4.756 -0.153 -0.675 0.335 1.668 0.742 RESID 47 (C): -2.608 -0.120 0.260 -5.818 10.780 -0.594 RESID 48 (R): -1.205 -0.042 0.181 -0.776 0.066 0.087 RESID 49 (T): -6.042 0.170 -0.304 -3.028 0.290 -0.562 RESID 50 (A): 0.512 0.042 -0.264 -0.714 -0.710 0.240 RESID 51 (G): 3.660 ----- ----- 0.197 ----- 0.169 RESID 52 (S): ----- 0.142 -0.256 -0.820 -0.050 ----- RESID 53 (R): 2.177 0.334 -1.682 -0.614 0.329 -0.557 RESID 54 (E): 0.389 -0.339 -0.788 1.561 0.061 -0.270 RESID 55 (K): 0.951 -0.212 0.279 0.983 -0.555 0.951 RESID 56 (D): 1.420 -0.367 -0.392 0.643 -0.889 0.060 RESID 57 (C): -0.378 -0.229 -0.748 -1.421 8.059 -0.579 RESID 58 (R): 1.378 -0.189 1.081 0.851 0.607 0.053 RESID 59 (K): 1.459 -0.108 0.774 0.954 0.142 0.138 RESID 60 (D): 1.796 -0.018 0.882 0.366 -0.407 0.049 RESID 61 (V): 2.733 -0.364 1.930 2.139 -0.157 0.798 RESID 62 (Q): 2.522 -0.182 -0.593 0.365 -0.820 0.216 RESID 63 (A): -3.324 0.038 -0.948 -0.733 0.092 -0.433 RESID 64 (C): 0.950 0.611 -3.128 -7.130 9.903 -0.444 RESID 65 (D): -1.557 -0.105 -0.116 0.021 -0.212 0.124 RESID 66 (K): -1.211 0.130 -1.093 -0.428 0.251 -0.419 RESID 67 (K): 0.962 -0.172 -0.401 -0.050 0.991 0.463 RESID 68 (Y): -0.195 0.561 0.680 -0.980 0.202 -0.156 RESID 69 (D): 0.442 -0.044 0.416 -2.260 -1.563 0.122 RESID 70 (D): -7.533 -0.043 0.039 -0.058 -0.694 -0.452 RESID 71 (Q): 0.785 0.079 -0.566 -0.460 0.257 -0.252 RESID 72 (G): 0.741 ----- 0.328 0.661 ----- 0.031 RESID 73 (R): 2.276 -0.112 0.947 0.956 -0.685 0.534 RESID 74 (E): 2.240 0.177 1.207 -0.099 0.833 0.068 RESID 75 (T): -0.993 -0.301 -0.463 0.366 -0.339 -0.365 RESID 76 (A): -1.264 0.012 2.874 0.538 -0.366 -0.089 RESID 77 (C): -0.182 0.335 -0.486 -1.768 9.939 0.859 RESID 78 (A): 4.404 -0.015 -0.395 0.702 1.312 -0.708 RESID 79 (K): -0.405 -0.619 0.505 1.152 -0.001 0.006 RESID 80 (G): -2.710 ----- 0.457 -0.121 ----- 0.439 RESID 81 (I): 0.725 -0.121 -0.352 0.697 0.180 0.176 RESID 82 (R): -0.514 -0.048 0.309 0.762 0.748 -0.066 RESID 83 (E): -3.055 0.114 0.350 0.195 0.931 0.064 RESID 84 (K): 0.125 -0.042 -0.338 0.782 0.982 0.537 RESID 85 (Y): -2.322 0.141 0.369 0.744 0.764 -0.156 RESID 86 (K): 0.672 0.310 ----- -0.709 -0.132 -0.387 RESID 87 (P): ----- -0.052 -0.163 0.554 -0.231 ----- RESID 88 (A): 0.817 -0.001 0.732 -0.025 1.514 0.080 RESID 89 (V): 2.125 -0.472 0.566 1.518 -1.196 0.270 RESID 90 (V): 3.101 -0.194 -0.803 -0.787 3.269 0.001 RESID 91 (Y): -2.363 0.289 0.773 -0.488 0.726 0.947 RESID 92 (G): -0.124 ----- 0.952 0.662 ----- 0.054 RESID 93 (Y): 4.262 -0.349 -0.119 1.279 0.095 -0.093 RESID 94 (D): -3.477 -0.017 0.074 -0.798 -0.436 0.190 RESID 95 (G): -0.031 ----- 1.188 0.157 ----- 0.063 RESID 96 (K): 3.568 -0.171 ----- 1.670 -2.279 0.480 RESID 97 (P): ----- ----- 1.504 0.225 1.665 ----- RESID 98 (L): 2.504 -0.378 1.077 1.286 -3.443 0.990 RESID 99 (D): -2.034 -0.027 -0.564 -1.719 -1.261 -0.119 RESID 100 (L): 9.015 0.559 1.293 -1.923 1.792 -0.225 RESID 101 (G): 1.628 ----- 2.064 0.646 ----- 0.665 RESID 102 (F): 3.030 -0.752 2.703 3.164 -1.359 0.191 RESID 103 (C): 2.375 0.065 -4.159 -5.120 7.211 -0.506 RESID 104 (T): -4.107 -0.311 0.204 -1.163 0.327 0.089 RESID 105 (L): 1.707 0.146 0.048 0.102 0.294 -1.007 RESID 106 (A): -0.532 -0.128 0.875 0.605 -1.934 -0.244 RESID 107 (G): 0.432 ----- ----- 0.593 ----- 0.104 RESID 108 (I): ----- 0.399 ----- 0.055 0.265 ----- RESID 109 (R): ----- 0.629 3.916 -1.149 1.404 ----- RESID 110 (E): 1.565 -0.359 0.095 1.221 -0.687 0.498 RESID 111 (V): -0.843 -0.152 -0.585 0.269 0.010 0.748 RESID 112 (D): 3.669 -0.200 -1.194 0.797 -0.698 -0.708 RESID 113 (C): 1.564 -0.814 -1.287 -2.163 7.319 -0.413 RESID 114 (R): -0.253 -0.430 1.175 1.693 0.671 0.490 RESID 115 (K): 1.918 -0.186 1.160 0.643 -0.246 0.239 RESID 116 (D): 1.672 -0.100 1.161 0.299 -0.322 0.815 RESID 117 (A): -0.638 -0.133 -0.588 -0.228 0.646 0.865 RESID 118 (Q): -0.485 -0.277 0.897 1.065 0.094 -0.741 RESID 119 (T): -6.121 0.074 0.744 -0.483 0.683 -0.014 RESID 120 (C): -1.189 0.096 0.413 -5.085 10.969 0.081 RESID 121 (D): -3.565 0.211 ----- -0.552 1.431 -0.631 RESID 122 (K): ----- -0.851 -1.393 0.876 -2.737 ----- RESID 123 (K): 1.635 -0.063 -2.088 -0.853 0.252 0.246 RESID 124 (Y): 3.915 -0.653 0.305 0.929 0.610 1.338 RESID 125 (E): -0.349 -0.118 -1.218 -1.629 -0.799 -0.255 RESID 126 (S): -0.374 -0.174 0.245 0.162 0.257 0.270 RESID 127 (D): -0.022 0.057 -0.124 -0.236 -0.722 0.641 RESID 128 (K): 2.801 -0.131 0.353 1.019 0.684 -0.453 RESID 129 (C): 0.014 -0.076 0.051 -1.943 10.591 -0.195 RESID 130 (L): -0.480 0.106 0.781 -1.274 0.404 0.127 RESID 131 (N): 2.530 -0.296 0.695 0.653 -0.118 0.484 RESID 132 (A): 0.170 -0.053 2.049 0.987 -1.047 0.323 RESID 133 (I): 4.643 0.023 0.696 1.440 -0.951 -0.272 RESID 134 (K): 2.648 -0.572 0.558 0.673 -0.214 0.952 RESID 135 (E): -2.501 -0.293 -0.366 -0.061 0.622 -0.587 RESID 136 (K): 0.033 -0.260 0.372 0.679 1.044 -0.145 RESID 137 (Y): -2.735 -0.163 0.428 1.980 0.473 -0.180 RESID 138 (K): 2.226 0.207 ----- -0.670 0.346 -0.002 RESID 139 (P): ----- -0.071 1.039 0.091 1.975 ----- RESID 140 (V): 5.550 -0.037 0.725 0.090 1.264 0.209 RESID 141 (V): 0.676 -0.108 0.067 0.133 1.489 0.672 RESID 142 (D): -1.334 -0.142 ----- 0.442 0.025 0.014 RESID 143 (P): ----- 0.058 0.067 0.029 -0.010 ----- RESID 144 (N): 2.612 -0.003 ----- 0.082 -1.053 0.270 RESID 145 (P): ----- -0.097 ----- -0.319 -0.400 ----- RESID 146 (P): ----- -0.004 -0.674 0.493 0.044 ----- DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 107 Average Difference: -0.464 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 128 Average Difference: 0.042 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 107 Average Difference: -0.210 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 120 Average Difference: 0.079 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 2.749 ppm Count: 111 Average Difference: -0.708 +/- 2.668 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 107 Average Difference: -0.075 +/- 0.469 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 126.006 -4.965 RESID 27 (D): HA 4.638 4.638 4.627 0.011 RESID 27 (D): C 175.878 175.878 175.448 0.430 RESID 27 (D): CA 54.382 54.382 53.585 0.797 RESID 27 (D): CB 41.729 41.729 40.938 0.791 RESID 27 (D): H 8.639 8.639 8.272 0.367 RESID 28 (V): N 119.901 119.901 120.695 -0.794 RESID 28 (V): HA 4.033 4.033 3.613 0.420 RESID 28 (V): C 175.521 175.521 175.638 -0.117 RESID 28 (V): CA 62.216 62.216 62.418 -0.202 RESID 28 (V): CB 33.003 33.003 30.966 2.037 RESID 28 (V): H 8.113 8.113 8.092 0.021 RESID 29 (F): N 123.707 123.707 124.517 -0.810 RESID 29 (F): HA 4.656 4.656 4.447 0.209 RESID 29 (F): C 174.874 174.874 175.530 -0.656 RESID 29 (F): CA 57.159 57.159 57.338 -0.179 RESID 29 (F): CB 39.795 39.795 39.675 0.119 RESID 29 (F): H 8.255 8.255 8.068 0.187 RESID 30 (D): N 124.203 124.203 121.076 3.127 RESID 30 (D): HA 4.838 4.838 4.693 0.145 RESID 30 (D): CA 52.385 52.385 53.275 -0.890 RESID 30 (D): CB 40.801 40.801 40.406 0.395 RESID 30 (D): H 8.226 8.226 8.473 -0.247 RESID 31 (P): HA 4.537 4.537 4.851 -0.314 RESID 31 (P): CA 61.664 61.664 61.816 -0.151 RESID 31 (P): CB 30.826 30.826 31.426 -0.600 RESID 32 (P): HA 4.426 4.426 4.524 -0.098 RESID 32 (P): C 177.226 177.226 176.668 0.558 RESID 32 (P): CA 63.169 63.169 61.707 1.462 RESID 32 (P): CB 31.948 31.948 33.648 -1.700 RESID 33 (T): N 114.158 114.158 111.903 2.255 RESID 33 (T): HA 4.195 4.195 3.975 0.220 RESID 33 (T): C 174.468 174.468 174.765 -0.297 RESID 33 (T): CA 62.110 62.110 62.032 0.078 RESID 33 (T): CB 69.975 69.975 69.033 0.942 RESID 33 (T): H 8.096 8.096 8.244 -0.148 RESID 34 (Q): N 122.411 122.411 116.976 5.435 RESID 34 (Q): HA 4.263 4.263 4.143 0.120 RESID 34 (Q): C 175.445 175.445 174.930 0.515 RESID 34 (Q): CA 55.763 55.763 55.282 0.481 RESID 34 (Q): CB 29.691 29.691 27.456 2.235 RESID 34 (Q): H 8.278 8.278 7.934 0.344 RESID 35 (Y): N 121.048 121.048 116.332 4.716 RESID 35 (Y): HA 4.520 4.520 4.444 0.076 RESID 35 (Y): C 176.314 176.314 176.296 0.018 RESID 35 (Y): CA 57.972 57.972 56.543 1.429 RESID 35 (Y): CB 38.936 38.936 39.879 -0.943 RESID 35 (Y): H 8.227 8.227 7.139 1.088 RESID 36 (G): N 109.711 109.711 107.140 2.571 RESID 36 (G): C 174.128 174.128 173.838 0.290 RESID 36 (G): CA 45.212 45.212 46.151 -0.939 RESID 36 (G): H 8.247 8.247 8.749 -0.502 RESID 37 (Y): N 120.302 120.302 115.790 4.512 RESID 37 (Y): HA 4.482 4.482 4.757 -0.275 RESID 37 (Y): C 175.864 175.864 174.042 1.822 RESID 37 (Y): CA 58.541 58.541 57.178 1.363 RESID 37 (Y): CB 38.715 38.715 39.979 -1.264 RESID 37 (Y): H 8.101 8.101 7.424 0.677 RESID 38 (D): N 121.883 121.883 120.204 1.679 RESID 38 (D): HA 4.486 4.486 4.273 0.213 RESID 38 (D): C 176.538 176.538 176.078 0.460 RESID 38 (D): CA 54.223 54.223 54.017 0.206 RESID 38 (D): CB 40.988 40.988 43.204 -2.216 RESID 38 (D): H 8.266 8.266 6.700 1.566 RESID 39 (G): N 107.705 107.705 114.369 -6.664 RESID 39 (G): C 173.822 173.822 173.850 -0.028 RESID 39 (G): CA 45.404 45.404 45.481 -0.077 RESID 39 (G): H 7.647 7.647 7.449 0.198 RESID 40 (K): N 121.621 121.621 122.468 -0.847 RESID 40 (K): HA 4.575 4.575 4.857 -0.282 RESID 40 (K): CA 54.100 54.100 53.545 0.555 RESID 40 (K): CB 32.510 32.510 33.651 -1.141 RESID 40 (K): H 7.908 7.908 7.680 0.228 RESID 41 (P): HA 4.352 4.352 4.716 -0.364 RESID 41 (P): C 176.806 176.806 176.449 0.357 RESID 41 (P): CA 62.758 62.758 62.248 0.510 RESID 41 (P): CB 32.314 32.314 32.468 -0.154 RESID 42 (L): N 123.488 123.488 121.614 1.874 RESID 42 (L): HA 4.049 4.049 4.166 -0.117 RESID 42 (L): C 174.973 174.973 176.113 -1.140 RESID 42 (L): CA 55.436 55.436 55.326 0.110 RESID 42 (L): CB 42.093 42.093 41.400 0.693 RESID 42 (L): H 8.499 8.499 8.481 0.018 RESID 43 (D): N 123.354 123.354 125.473 -2.119 RESID 43 (D): HA 4.498 4.498 4.848 -0.350 RESID 43 (D): C 175.947 175.947 177.091 -1.144 RESID 43 (D): CA 52.858 52.858 52.714 0.144 RESID 43 (D): CB 42.221 42.221 44.069 -1.848 RESID 43 (D): H 7.789 7.789 7.911 -0.122 RESID 44 (A): N 120.147 120.147 125.923 -5.776 RESID 44 (A): HA 3.986 3.986 4.191 -0.205 RESID 44 (A): C 179.476 179.476 179.651 -0.175 RESID 44 (A): CA 55.163 55.163 54.465 0.698 RESID 44 (A): CB 18.387 18.387 18.782 -0.395 RESID 44 (A): H 8.561 8.561 8.697 -0.136 RESID 45 (S): N 115.037 115.037 114.841 0.196 RESID 45 (S): HA 4.151 4.151 4.248 -0.097 RESID 45 (S): C 177.191 177.191 176.521 0.670 RESID 45 (S): CA 61.629 61.629 61.225 0.404 RESID 45 (S): CB 62.804 62.804 63.056 -0.252 RESID 45 (S): H 8.466 8.466 8.929 -0.463 RESID 46 (F): N 125.030 125.030 123.416 1.614 RESID 46 (F): HA 4.231 4.231 4.357 -0.126 RESID 46 (F): C 176.850 176.850 175.786 1.064 RESID 46 (F): CA 60.806 60.806 60.934 -0.128 RESID 46 (F): CB 39.881 39.881 39.492 0.389 RESID 46 (F): H 8.034 8.034 8.133 -0.099 RESID 47 (C): N 113.943 113.943 115.865 -1.922 RESID 47 (C): HA 4.251 4.251 4.224 0.027 RESID 47 (C): C 176.449 176.449 176.162 0.287 RESID 47 (C): CA 53.600 53.600 58.500 -4.900 RESID 47 (C): CB 36.391 36.391 25.592 10.799 RESID 47 (C): H 7.691 7.691 7.847 -0.156 RESID 48 (R): N 119.958 119.958 120.196 -0.238 RESID 48 (R): HA 4.080 4.080 4.149 -0.069 RESID 48 (R): C 177.904 177.904 177.811 0.093 RESID 48 (R): CA 58.907 58.907 57.849 1.058 RESID 48 (R): CB 30.171 30.171 29.518 0.652 RESID 48 (R): H 7.628 7.628 7.436 0.192 RESID 49 (T): N 106.445 106.445 109.581 -3.136 RESID 49 (T): HA 4.385 4.385 4.294 0.091 RESID 49 (T): C 174.758 174.758 175.397 -0.639 RESID 49 (T): CA 61.573 61.573 64.010 -2.437 RESID 49 (T): CB 68.794 68.794 68.924 -0.130 RESID 49 (T): H 7.307 7.307 7.364 -0.057 RESID 50 (A): N 122.242 122.242 123.777 -1.535 RESID 50 (A): HA 4.404 4.404 4.146 0.258 RESID 50 (A): C 178.554 178.554 179.097 -0.543 RESID 50 (A): CA 52.381 52.381 53.982 -1.601 RESID 50 (A): CB 18.395 18.395 19.097 -0.702 RESID 50 (A): H 7.401 7.401 7.309 0.092 RESID 51 (G): N 110.604 110.604 107.584 3.020 RESID 51 (G): CA 47.022 47.022 47.053 -0.031 RESID 51 (G): H 8.285 8.285 7.906 0.379 RESID 52 (S): HA 4.382 4.382 4.261 0.121 RESID 52 (S): C 175.774 175.774 174.691 1.083 RESID 52 (S): CA 60.803 60.803 60.866 -0.063 RESID 52 (S): CB 62.827 62.827 62.937 -0.110 RESID 53 (R): N 119.682 119.682 117.476 2.206 RESID 53 (R): HA 4.880 4.880 4.692 0.188 RESID 53 (R): C 175.796 175.796 176.855 -1.059 RESID 53 (R): CA 55.738 55.738 54.210 1.528 RESID 53 (R): CB 30.237 30.237 30.090 0.147 RESID 53 (R): H 7.894 7.894 7.490 0.404 RESID 54 (E): N 122.318 122.318 121.996 0.322 RESID 54 (E): HA 3.595 3.595 3.922 -0.327 RESID 54 (E): C 177.523 177.523 177.893 -0.370 RESID 54 (E): CA 61.223 61.223 60.301 0.922 RESID 54 (E): CB 28.937 28.937 29.354 -0.417 RESID 54 (E): H 7.730 7.730 7.865 -0.135 RESID 55 (K): N 118.377 118.377 117.844 0.533 RESID 55 (K): HA 3.828 3.828 4.018 -0.190 RESID 55 (K): C 179.205 179.205 178.931 0.274 RESID 55 (K): CA 60.427 60.427 59.331 1.096 RESID 55 (K): CB 31.601 31.601 32.110 -0.509 RESID 55 (K): H 8.659 8.659 8.363 0.296 RESID 56 (D): N 121.614 121.614 119.879 1.735 RESID 56 (D): HA 4.311 4.311 4.579 -0.268 RESID 56 (D): C 177.393 177.393 177.500 -0.107 RESID 56 (D): CA 57.316 57.316 57.347 -0.031 RESID 56 (D): CB 40.423 40.423 41.306 -0.883 RESID 56 (D): H 7.646 7.646 7.853 -0.207 RESID 57 (C): N 120.345 120.345 120.012 0.333 RESID 57 (C): HA 3.601 3.601 3.022 0.579 RESID 57 (C): C 175.772 175.772 176.428 -0.656 RESID 57 (C): CA 60.197 60.197 61.039 -0.842 RESID 57 (C): CB 33.966 33.966 25.975 7.991 RESID 57 (C): H 8.042 8.042 8.036 0.006 RESID 58 (R): N 120.293 120.293 119.451 0.842 RESID 58 (R): HA 3.676 3.676 3.980 -0.304 RESID 58 (R): C 179.633 179.633 177.908 1.725 RESID 58 (R): CA 60.386 60.386 59.173 1.212 RESID 58 (R): CB 29.841 29.841 29.740 0.101 RESID 58 (R): H 8.531 8.531 8.366 0.165 RESID 59 (K): N 121.166 121.166 118.247 2.919 RESID 59 (K): HA 4.036 4.036 4.133 -0.097 RESID 59 (K): C 179.220 179.220 178.565 0.655 RESID 59 (K): CA 59.530 59.530 58.773 0.757 RESID 59 (K): CB 32.110 32.110 31.505 0.605 RESID 59 (K): H 7.633 7.633 7.451 0.182 RESID 60 (D): N 122.166 122.166 120.666 1.500 RESID 60 (D): HA 4.431 4.431 4.478 -0.047 RESID 60 (D): C 179.709 179.709 178.540 1.169 RESID 60 (D): CA 57.703 57.703 57.159 0.544 RESID 60 (D): CB 40.672 40.672 40.717 -0.045 RESID 60 (D): H 8.221 8.221 7.687 0.534 RESID 61 (V): N 121.312 121.312 118.814 2.498 RESID 61 (V): HA 3.401 3.401 3.700 -0.299 RESID 61 (V): C 178.339 178.339 178.302 0.037 RESID 61 (V): CA 67.133 67.133 65.946 1.187 RESID 61 (V): CB 31.657 31.657 31.120 0.537 RESID 61 (V): H 8.916 8.916 8.006 0.910 RESID 62 (Q): N 119.166 119.166 118.084 1.082 RESID 62 (Q): HA 3.942 3.942 4.104 -0.162 RESID 62 (Q): C 177.293 177.293 177.189 0.104 RESID 62 (Q): CA 58.280 58.280 57.492 0.788 RESID 62 (Q): CB 28.371 28.371 27.893 0.478 RESID 62 (Q): H 7.697 7.697 7.607 0.090 RESID 63 (A): N 118.964 118.964 120.067 -1.103 RESID 63 (A): HA 4.242 4.242 4.319 -0.077 RESID 63 (A): C 177.221 177.221 177.593 -0.372 RESID 63 (A): CA 53.137 53.137 52.463 0.674 RESID 63 (A): CB 18.897 18.897 19.195 -0.298 RESID 63 (A): H 7.508 7.508 7.466 0.042 RESID 64 (C): N 119.081 119.081 119.164 -0.083 RESID 64 (C): HA 4.953 4.953 4.582 0.371 RESID 64 (C): C 172.052 172.052 174.331 -2.279 RESID 64 (C): CA 51.880 51.880 59.081 -7.202 RESID 64 (C): CB 34.328 34.328 25.921 8.408 RESID 64 (C): H 7.354 7.354 7.558 -0.204 RESID 65 (D): N 124.167 124.167 125.911 -1.744 RESID 65 (D): HA 4.325 4.325 4.358 -0.033 RESID 65 (D): C 176.496 176.496 177.685 -1.189 RESID 65 (D): CA 56.724 56.724 57.718 -0.994 RESID 65 (D): CB 41.313 41.313 41.522 -0.209 RESID 65 (D): H 8.142 8.142 8.509 -0.367 RESID 66 (K): N 118.844 118.844 119.438 -0.594 RESID 66 (K): HA 4.524 4.524 4.178 0.346 RESID 66 (K): C 175.586 175.586 177.625 -2.039 RESID 66 (K): CA 55.275 55.275 58.153 -2.877 RESID 66 (K): CB 32.598 32.598 31.992 0.606 RESID 66 (K): H 7.858 7.858 8.701 -0.843 RESID 67 (K): N 126.081 126.081 114.091 11.990 RESID 67 (K): HA 3.915 3.915 3.709 0.206 RESID 67 (K): C 174.665 174.665 175.470 -0.805 RESID 67 (K): CA 57.827 57.827 58.222 -0.395 RESID 67 (K): CB 34.059 34.059 30.537 3.522 RESID 67 (K): H 8.790 8.790 8.529 0.261 RESID 68 (Y): N 114.138 114.138 117.816 -3.678 RESID 68 (Y): HA 5.259 5.259 4.835 0.424 RESID 68 (Y): C 175.767 175.767 175.784 -0.017 RESID 68 (Y): CA 55.880 55.880 57.140 -1.260 RESID 68 (Y): CB 42.363 42.363 42.075 0.288 RESID 68 (Y): H 7.294 7.294 8.044 -0.750 RESID 69 (D): N 121.807 121.807 120.726 1.081 RESID 69 (D): HA 4.640 4.640 4.583 0.057 RESID 69 (D): C 177.812 177.812 177.564 0.248 RESID 69 (D): CA 52.110 52.110 53.465 -1.355 RESID 69 (D): CB 41.440 41.440 42.009 -0.569 RESID 69 (D): H 8.995 8.995 8.297 0.698 RESID 70 (D): N 116.686 116.686 117.612 -0.926 RESID 70 (D): HA 4.424 4.424 4.423 0.001 RESID 70 (D): C 177.054 177.054 177.001 0.053 RESID 70 (D): CA 56.381 56.381 56.552 -0.171 RESID 70 (D): CB 40.248 40.248 40.855 -0.607 RESID 70 (D): H 8.369 8.369 8.654 -0.285 RESID 71 (Q): N 117.949 117.949 116.923 1.026 RESID 71 (Q): HA 4.456 4.456 4.483 -0.027 RESID 71 (Q): C 176.273 176.273 176.154 0.119 RESID 71 (Q): CA 55.367 55.367 55.085 0.282 RESID 71 (Q): CB 29.330 29.330 29.599 -0.269 RESID 71 (Q): H 8.274 8.274 8.342 -0.068 RESID 72 (G): N 108.369 108.369 108.363 0.006 RESID 72 (G): C 174.145 174.145 174.579 -0.434 RESID 72 (G): CA 45.823 45.823 45.507 0.316 RESID 72 (G): H 8.174 8.174 7.968 0.206 RESID 73 (R): N 121.554 121.554 118.813 2.741 RESID 73 (R): HA 4.485 4.485 4.698 -0.213 RESID 73 (R): C 176.855 176.855 175.849 1.006 RESID 73 (R): CA 55.289 55.289 52.566 2.723 RESID 73 (R): CB 30.558 30.558 31.401 -0.843 RESID 73 (R): H 8.462 8.462 8.776 -0.314 RESID 74 (E): N 122.784 122.784 121.738 1.046 RESID 74 (E): HA 4.483 4.483 4.303 0.180 RESID 74 (E): C 178.098 178.098 176.618 1.480 RESID 74 (E): CA 57.184 57.184 57.521 -0.337 RESID 74 (E): CB 30.777 30.777 29.555 1.222 RESID 74 (E): H 8.703 8.703 8.706 -0.003 RESID 75 (T): N 114.563 114.563 115.934 -1.371 RESID 75 (T): HA 4.212 4.212 4.405 -0.193 RESID 75 (T): C 175.170 175.170 175.377 -0.207 RESID 75 (T): CA 60.589 60.589 60.813 -0.224 RESID 75 (T): CB 70.952 70.952 70.260 0.692 RESID 75 (T): H 7.717 7.717 7.918 -0.201 RESID 76 (A): N 122.097 122.097 121.836 0.261 RESID 76 (A): HA 4.038 4.038 4.082 -0.044 RESID 76 (A): C 181.906 181.906 179.236 2.670 RESID 76 (A): CA 55.654 55.654 55.076 0.578 RESID 76 (A): CB 17.993 17.993 18.093 -0.100 RESID 76 (A): H 8.734 8.734 8.562 0.172 RESID 77 (C): N 115.347 115.347 117.427 -2.080 RESID 77 (C): HA 4.480 4.480 4.271 0.209 RESID 77 (C): C 176.299 176.299 176.883 -0.584 RESID 77 (C): CA 57.701 57.701 60.310 -2.609 RESID 77 (C): CB 35.631 35.631 26.121 9.510 RESID 77 (C): H 9.073 9.073 8.053 1.020 RESID 78 (A): N 128.517 128.517 123.114 5.403 RESID 78 (A): HA 3.855 3.855 3.677 0.178 RESID 78 (A): C 178.736 178.736 179.100 -0.364 RESID 78 (A): CA 55.633 55.633 55.230 0.403 RESID 78 (A): CB 19.191 19.191 17.849 1.342 RESID 78 (A): H 7.174 7.174 8.016 -0.842 RESID 79 (K): N 118.706 118.706 117.955 0.751 RESID 79 (K): HA 3.803 3.803 4.185 -0.382 RESID 79 (K): C 179.611 179.611 178.530 1.081 RESID 79 (K): CA 59.725 59.725 58.491 1.234 RESID 79 (K): CB 32.653 32.653 32.472 0.181 RESID 79 (K): H 8.313 8.313 8.158 0.155 RESID 80 (G): N 104.822 104.822 108.148 -3.326 RESID 80 (G): C 176.504 176.504 176.562 -0.058 RESID 80 (G): CA 46.839 46.839 46.789 0.050 RESID 80 (G): H 8.175 8.175 7.328 0.847 RESID 81 (I): N 123.697 123.697 123.101 0.596 RESID 81 (I): HA 3.795 3.795 3.916 -0.121 RESID 81 (I): C 177.334 177.334 177.573 -0.239 RESID 81 (I): CA 65.281 65.281 65.231 0.050 RESID 81 (I): CB 38.335 38.335 37.957 0.378 RESID 81 (I): H 7.590 7.590 8.056 -0.466 RESID 82 (R): N 118.161 118.161 119.568 -1.407 RESID 82 (R): HA 3.935 3.935 4.098 -0.163 RESID 82 (R): C 178.662 178.662 178.592 0.070 RESID 82 (R): CA 59.702 59.702 59.880 -0.179 RESID 82 (R): CB 29.899 29.899 30.071 -0.172 RESID 82 (R): H 7.569 7.569 7.557 0.012 RESID 83 (E): N 115.085 115.085 116.070 -0.985 RESID 83 (E): HA 4.031 4.031 4.185 -0.154 RESID 83 (E): C 178.224 178.224 178.685 -0.461 RESID 83 (E): CA 58.304 58.304 58.272 0.032 RESID 83 (E): CB 30.031 30.031 29.250 0.781 RESID 83 (E): H 7.786 7.786 8.293 -0.507 RESID 84 (K): N 119.183 119.183 117.930 1.253 RESID 84 (K): HA 3.830 3.830 4.080 -0.250 RESID 84 (K): C 177.933 177.933 177.505 0.428 RESID 84 (K): CA 59.043 59.043 57.967 1.076 RESID 84 (K): CB 33.650 33.650 33.240 0.410 RESID 84 (K): H 7.968 7.968 7.468 0.500 RESID 85 (Y): N 113.663 113.663 116.392 -2.729 RESID 85 (Y): HA 4.703 4.703 4.688 0.015 RESID 85 (Y): C 174.729 174.729 174.422 0.307 RESID 85 (Y): CA 57.202 57.202 56.518 0.684 RESID 85 (Y): CB 37.902 37.902 37.852 0.049 RESID 85 (Y): H 7.562 7.562 8.051 -0.489 RESID 86 (K): N 121.862 121.862 122.008 -0.146 RESID 86 (K): HA 4.512 4.512 4.596 -0.084 RESID 86 (K): CA 54.942 54.942 54.600 0.342 RESID 86 (K): CB 32.102 32.102 32.327 -0.225 RESID 86 (K): H 7.222 7.222 7.548 -0.326 RESID 87 (P): HA 4.323 4.323 4.374 -0.051 RESID 87 (P): C 176.576 176.576 176.749 -0.173 RESID 87 (P): CA 63.020 63.020 62.194 0.826 RESID 87 (P): CB 32.240 32.240 32.191 0.050 RESID 88 (A): N 125.029 125.029 123.791 1.238 RESID 88 (A): HA 4.254 4.254 4.210 0.044 RESID 88 (A): C 177.301 177.301 176.842 0.459 RESID 88 (A): CA 52.281 52.281 52.084 0.197 RESID 88 (A): CB 19.202 19.202 17.656 1.546 RESID 88 (A): H 8.329 8.329 8.350 -0.021 RESID 89 (V): N 121.843 121.843 119.674 2.169 RESID 89 (V): HA 3.944 3.944 4.464 -0.520 RESID 89 (V): C 174.791 174.791 174.607 0.184 RESID 89 (V): CA 61.981 61.981 60.357 1.624 RESID 89 (V): CB 33.485 33.485 34.722 -1.237 RESID 89 (V): H 8.075 8.075 7.777 0.298 RESID 90 (V): N 125.399 125.399 121.594 3.805 RESID 90 (V): HA 4.138 4.138 4.376 -0.238 RESID 90 (V): C 174.340 174.340 173.970 0.370 RESID 90 (V): CA 61.162 61.162 61.678 -0.517 RESID 90 (V): CB 33.866 33.866 32.894 0.972 RESID 90 (V): H 8.229 8.229 8.099 0.130 RESID 91 (Y): N 124.848 124.848 127.610 -2.762 RESID 91 (Y): HA 4.771 4.771 4.900 -0.129 RESID 91 (Y): C 176.658 176.658 176.236 0.422 RESID 91 (Y): CA 58.084 58.084 56.986 1.098 RESID 91 (Y): CB 41.535 41.535 41.915 -0.380 RESID 91 (Y): H 9.145 9.145 8.534 0.611 RESID 92 (G): N 106.185 106.185 109.282 -3.097 RESID 92 (G): C 175.681 175.681 174.410 1.271 RESID 92 (G): CA 43.975 43.975 43.226 0.749 RESID 92 (G): H 8.730 8.730 9.064 -0.334 RESID 93 (Y): N 121.815 121.815 116.728 5.087 RESID 93 (Y): HA 3.975 3.975 4.136 -0.161 RESID 93 (Y): C 176.035 176.035 175.724 0.311 RESID 93 (Y): CA 61.046 61.046 59.047 1.999 RESID 93 (Y): CB 38.425 38.425 37.783 0.641 RESID 93 (Y): H 8.711 8.711 8.567 0.144 RESID 94 (D): N 115.507 115.507 119.841 -4.334 RESID 94 (D): HA 4.288 4.288 4.431 -0.143 RESID 94 (D): C 177.063 177.063 177.348 -0.285 RESID 94 (D): CA 53.011 53.011 54.063 -1.052 RESID 94 (D): CB 40.167 40.167 41.223 -1.056 RESID 94 (D): H 8.010 8.010 7.582 0.428 RESID 95 (G): N 107.196 107.196 107.299 -0.103 RESID 95 (G): C 173.936 173.936 173.886 0.050 RESID 95 (G): CA 45.392 45.392 44.989 0.403 RESID 95 (G): H 7.986 7.986 7.615 0.371 RESID 96 (K): N 121.258 121.258 120.624 0.634 RESID 96 (K): HA 4.784 4.784 4.825 -0.041 RESID 96 (K): CA 54.114 54.114 53.591 0.523 RESID 96 (K): CB 31.762 31.762 32.945 -1.183 RESID 96 (K): H 7.877 7.877 7.793 0.084 RESID 97 (P): C 177.170 177.170 175.956 1.214 RESID 97 (P): CA 63.137 63.137 62.800 0.337 RESID 97 (P): CB 32.240 32.240 30.695 1.545 RESID 98 (L): N 123.503 123.503 122.235 1.268 RESID 98 (L): HA 4.360 4.360 4.857 -0.497 RESID 98 (L): C 176.354 176.354 175.747 0.607 RESID 98 (L): CA 53.927 53.927 52.735 1.192 RESID 98 (L): CB 42.272 42.272 46.564 -4.292 RESID 98 (L): H 8.850 8.850 7.706 1.144 RESID 99 (D): N 122.212 122.212 122.524 -0.312 RESID 99 (D): HA 4.597 4.597 4.803 -0.206 RESID 99 (D): C 175.819 175.819 174.651 1.168 RESID 99 (D): CA 53.856 53.856 54.347 -0.491 RESID 99 (D): CB 40.989 40.989 39.259 1.730 RESID 99 (D): H 8.517 8.517 8.725 -0.208 RESID 100 (L): N 125.874 125.874 120.545 5.329 RESID 100 (L): HA 4.366 4.366 4.607 -0.241 RESID 100 (L): C 178.426 178.426 177.589 0.837 RESID 100 (L): CA 53.631 53.631 55.523 -1.892 RESID 100 (L): CB 40.676 40.676 43.668 -2.992 RESID 100 (L): H 8.281 8.281 7.850 0.431 RESID 101 (G): N 110.604 110.604 109.700 0.904 RESID 101 (G): C 176.936 176.936 175.367 1.569 RESID 101 (G): CA 47.827 47.827 47.780 0.047 RESID 101 (G): H 8.914 8.914 7.984 0.930 RESID 102 (F): N 117.639 117.639 115.867 1.772 RESID 102 (F): HA 4.381 4.381 4.944 -0.563 RESID 102 (F): C 177.878 177.878 175.075 2.803 RESID 102 (F): CA 59.139 59.139 57.623 1.516 RESID 102 (F): CB 36.935 36.935 39.214 -2.279 RESID 102 (F): H 7.992 7.992 7.886 0.106 RESID 103 (C): N 121.136 121.136 117.274 3.862 RESID 103 (C): HA 4.385 4.385 4.845 -0.460 RESID 103 (C): C 172.780 172.780 176.700 -3.920 RESID 103 (C): CA 53.696 53.696 58.437 -4.741 RESID 103 (C): CB 34.237 34.237 28.930 5.307 RESID 103 (C): H 7.362 7.362 8.296 -0.934 RESID 104 (T): N 114.773 114.773 116.975 -2.202 RESID 104 (T): HA 3.984 3.984 4.293 -0.309 RESID 104 (T): C 176.624 176.624 176.466 0.158 RESID 104 (T): CA 65.180 65.180 65.073 0.107 RESID 104 (T): CB 69.062 69.062 68.451 0.611 RESID 104 (T): H 7.864 7.864 8.609 -0.745 RESID 105 (L): N 119.785 119.785 120.670 -0.885 RESID 105 (L): HA 4.331 4.331 4.237 0.094 RESID 105 (L): C 177.208 177.208 177.310 -0.102 RESID 105 (L): CA 55.453 55.453 56.447 -0.994 RESID 105 (L): CB 41.293 41.293 41.393 -0.100 RESID 105 (L): H 7.238 7.238 7.987 -0.749 RESID 106 (A): N 119.309 119.309 118.196 1.113 RESID 106 (A): HA 4.527 4.527 4.743 -0.216 RESID 106 (A): C 178.769 178.769 177.881 0.888 RESID 106 (A): CA 52.049 52.049 51.008 1.041 RESID 106 (A): CB 18.820 18.820 19.918 -1.098 RESID 106 (A): H 7.432 7.432 7.598 -0.166 RESID 107 (G): N 109.793 109.793 109.884 -0.091 RESID 107 (G): CA 47.119 47.119 46.577 0.542 RESID 107 (G): H 7.918 7.918 7.932 -0.014 RESID 108 (I): HA 4.266 4.266 3.895 0.371 RESID 108 (I): CA 63.263 63.263 63.302 -0.039 RESID 108 (I): CB 38.261 38.261 37.966 0.295 RESID 109 (R): HA 4.755 4.755 3.952 0.803 RESID 109 (R): C 181.344 181.344 177.875 3.469 RESID 109 (R): CA 55.939 55.939 57.033 -1.094 RESID 109 (R): CB 30.283 30.283 28.518 1.765 RESID 110 (E): N 122.944 122.944 120.219 2.725 RESID 110 (E): HA 3.617 3.617 3.988 -0.371 RESID 110 (E): C 177.797 177.797 178.400 -0.603 RESID 110 (E): CA 60.728 60.728 59.773 0.955 RESID 110 (E): CB 28.871 28.871 29.412 -0.541 RESID 110 (E): H 8.003 8.003 7.584 0.419 RESID 111 (V): N 117.101 117.101 118.654 -1.553 RESID 111 (V): HA 3.511 3.511 3.673 -0.162 RESID 111 (V): C 177.710 177.710 178.075 -0.365 RESID 111 (V): CA 66.430 66.430 66.475 -0.045 RESID 111 (V): CB 31.213 31.213 31.492 -0.279 RESID 111 (V): H 8.106 8.106 7.517 0.589 RESID 112 (D): N 122.242 122.242 118.449 3.793 RESID 112 (D): HA 4.304 4.304 4.548 -0.244 RESID 112 (D): C 176.912 176.912 178.627 -1.715 RESID 112 (D): CA 57.417 57.417 56.424 0.993 RESID 112 (D): CB 40.476 40.476 41.028 -0.552 RESID 112 (D): H 7.401 7.401 7.782 -0.381 RESID 113 (C): N 120.819 120.819 120.711 0.108 RESID 113 (C): HA 3.309 3.309 4.070 -0.761 RESID 113 (C): C 175.270 175.270 176.392 -1.122 RESID 113 (C): CA 59.759 59.759 61.457 -1.698 RESID 113 (C): CB 33.835 33.835 26.012 7.823 RESID 113 (C): H 7.785 7.785 8.512 -0.727 RESID 114 (R): N 118.654 118.654 120.063 -1.409 RESID 114 (R): HA 3.641 3.641 4.003 -0.362 RESID 114 (R): C 179.018 179.018 178.324 0.694 RESID 114 (R): CA 60.193 60.193 59.640 0.553 RESID 114 (R): CB 29.713 29.713 30.009 -0.297 RESID 114 (R): H 8.142 8.142 7.876 0.266 RESID 115 (K): N 120.964 120.964 117.611 3.353 RESID 115 (K): HA 4.030 4.030 4.137 -0.107 RESID 115 (K): C 180.092 180.092 178.463 1.629 RESID 115 (K): CA 59.568 59.568 59.039 0.529 RESID 115 (K): CB 32.221 32.221 32.221 -0.000 RESID 115 (K): H 7.936 7.936 7.759 0.177 RESID 116 (D): N 121.690 121.690 119.496 2.194 RESID 116 (D): HA 4.513 4.513 4.535 -0.022 RESID 116 (D): C 179.419 179.419 178.441 0.978 RESID 116 (D): CA 57.237 57.237 56.631 0.606 RESID 116 (D): CB 40.648 40.648 41.242 -0.594 RESID 116 (D): H 8.558 8.558 7.517 1.041 RESID 117 (A): N 122.784 122.784 123.283 -0.499 RESID 117 (A): HA 4.023 4.023 4.043 -0.020 RESID 117 (A): C 178.789 178.789 179.732 -0.943 RESID 117 (A): CA 55.051 55.051 55.059 -0.008 RESID 117 (A): CB 19.175 19.175 18.347 0.828 RESID 117 (A): H 8.703 8.703 8.544 0.159 RESID 118 (Q): N 115.510 115.510 117.755 -2.245 RESID 118 (Q): HA 3.944 3.944 4.088 -0.144 RESID 118 (Q): C 178.745 178.745 177.571 1.174 RESID 118 (Q): CA 58.482 58.482 58.138 0.344 RESID 118 (Q): CB 28.397 28.397 28.312 0.085 RESID 118 (Q): H 7.664 7.664 8.533 -0.869 RESID 119 (T): N 110.110 110.110 113.857 -3.747 RESID 119 (T): HA 4.237 4.237 4.210 0.027 RESID 119 (T): C 175.861 175.861 175.609 0.252 RESID 119 (T): CA 64.604 64.604 65.339 -0.735 RESID 119 (T): CB 69.716 69.716 68.782 0.934 RESID 119 (T): H 7.726 7.726 7.643 0.083 RESID 120 (C): N 118.523 118.523 121.089 -2.566 RESID 120 (C): HA 4.733 4.733 4.435 0.298 RESID 120 (C): C 175.165 175.165 174.865 0.300 RESID 120 (C): CA 52.973 52.973 58.704 -5.731 RESID 120 (C): CB 36.731 36.731 24.830 11.901 RESID 120 (C): H 7.756 7.756 7.758 -0.002 RESID 121 (D): N 119.081 119.081 122.996 -3.915 RESID 121 (D): HA 4.678 4.678 4.434 0.244 RESID 121 (D): CA 56.224 56.224 56.152 0.072 RESID 121 (D): CB 42.731 42.731 41.103 1.628 RESID 121 (D): H 7.354 7.354 8.277 -0.923 RESID 122 (K): HA 3.575 3.575 4.502 -0.927 RESID 122 (K): C 175.510 175.510 176.953 -1.443 RESID 122 (K): CA 57.839 57.839 56.810 1.029 RESID 122 (K): CB 30.750 30.750 33.981 -3.231 RESID 123 (K): N 119.980 119.980 118.190 1.790 RESID 123 (K): HA 4.294 4.294 4.406 -0.112 RESID 123 (K): C 176.968 176.968 178.326 -1.358 RESID 123 (K): CA 55.904 55.904 56.756 -0.852 RESID 123 (K): CB 33.232 33.232 33.297 -0.065 RESID 123 (K): H 7.799 7.799 8.395 -0.596 RESID 124 (Y): N 122.378 122.378 121.733 0.645 RESID 124 (Y): HA 3.895 3.895 4.214 -0.319 RESID 124 (Y): C 177.126 177.126 176.623 0.503 RESID 124 (Y): CA 60.211 60.211 60.936 -0.725 RESID 124 (Y): CB 38.271 38.271 38.655 -0.384 RESID 124 (Y): H 8.536 8.536 8.669 -0.133 RESID 125 (E): N 118.610 118.610 115.744 2.866 RESID 125 (E): HA 4.268 4.268 4.218 0.050 RESID 125 (E): C 177.387 177.387 177.678 -0.291 RESID 125 (E): CA 55.759 55.759 56.947 -1.188 RESID 125 (E): CB 27.321 27.321 29.111 -1.790 RESID 125 (E): H 8.385 8.385 8.384 0.001 RESID 126 (S): N 115.949 115.949 117.083 -1.134 RESID 126 (S): HA 3.959 3.959 4.244 -0.285 RESID 126 (S): C 176.047 176.047 176.067 -0.020 RESID 126 (S): CA 62.439 62.439 62.272 0.167 RESID 126 (S): CB 63.299 63.299 63.032 0.267 RESID 126 (S): H 7.823 7.823 7.897 -0.074 RESID 127 (D): N 120.920 120.920 120.993 -0.073 RESID 127 (D): HA 4.407 4.407 4.254 0.153 RESID 127 (D): C 178.234 178.234 178.381 -0.147 RESID 127 (D): CA 57.411 57.411 58.251 -0.840 RESID 127 (D): CB 39.716 39.716 40.279 -0.563 RESID 127 (D): H 8.683 8.683 7.978 0.705 RESID 128 (K): N 121.753 121.753 118.608 3.145 RESID 128 (K): HA 4.004 4.004 4.051 -0.047 RESID 128 (K): C 179.395 179.395 178.813 0.582 RESID 128 (K): CA 59.471 59.471 58.593 0.878 RESID 128 (K): CB 32.401 32.401 31.760 0.641 RESID 128 (K): H 7.771 7.771 8.038 -0.267 RESID 129 (C): N 120.109 120.109 119.461 0.648 RESID 129 (C): HA 4.194 4.194 4.261 -0.067 RESID 129 (C): C 176.779 176.779 176.934 -0.155 RESID 129 (C): CA 59.790 59.790 61.609 -1.819 RESID 129 (C): CB 36.879 36.879 25.980 10.899 RESID 129 (C): H 7.973 7.973 7.910 0.063 RESID 130 (L): N 121.804 121.804 122.092 -0.288 RESID 130 (L): HA 4.090 4.090 3.947 0.143 RESID 130 (L): C 179.373 179.373 178.843 0.530 RESID 130 (L): CA 57.368 57.368 58.198 -0.830 RESID 130 (L): CB 42.098 42.098 41.840 0.258 RESID 130 (L): H 8.666 8.666 8.607 0.059 RESID 131 (N): N 118.535 118.535 117.022 1.513 RESID 131 (N): HA 4.238 4.238 4.420 -0.182 RESID 131 (N): C 177.830 177.830 177.592 0.238 RESID 131 (N): CA 56.256 56.256 56.023 0.234 RESID 131 (N): CB 37.817 37.817 37.972 -0.155 RESID 131 (N): H 8.438 8.438 8.051 0.387 RESID 132 (A): N 121.485 121.485 121.731 -0.246 RESID 132 (A): HA 4.219 4.219 4.212 0.007 RESID 132 (A): C 180.726 180.726 178.695 2.031 RESID 132 (A): CA 54.963 54.963 54.513 0.450 RESID 132 (A): CB 17.821 17.821 18.870 -1.049 RESID 132 (A): H 7.541 7.541 7.178 0.363 RESID 133 (I): N 120.979 120.979 118.307 2.672 RESID 133 (I): HA 3.931 3.931 3.935 -0.004 RESID 133 (I): C 178.114 178.114 177.606 0.508 RESID 133 (I): CA 63.353 63.353 62.190 1.163 RESID 133 (I): CB 36.454 36.454 37.120 -0.666 RESID 133 (I): H 7.551 7.551 7.877 -0.326 RESID 134 (K): N 121.415 121.415 120.097 1.318 RESID 134 (K): HA 3.588 3.588 4.120 -0.532 RESID 134 (K): C 179.561 179.561 178.246 1.315 RESID 134 (K): CA 60.108 60.108 59.938 0.170 RESID 134 (K): CB 32.161 32.161 32.322 -0.161 RESID 134 (K): H 8.414 8.414 7.825 0.589 RESID 135 (E): N 116.099 116.099 117.712 -1.613 RESID 135 (E): HA 3.929 3.929 4.148 -0.219 RESID 135 (E): C 178.239 178.239 179.119 -0.880 RESID 135 (E): CA 58.646 58.646 58.794 -0.148 RESID 135 (E): CB 29.638 29.638 29.059 0.579 RESID 135 (E): H 7.473 7.473 7.824 -0.351 RESID 136 (K): N 119.805 119.805 120.817 -1.012 RESID 136 (K): HA 3.906 3.906 4.010 -0.104 RESID 136 (K): C 177.600 177.600 177.483 0.117 RESID 136 (K): CA 58.749 58.749 58.309 0.439 RESID 136 (K): CB 33.238 33.238 32.453 0.785 RESID 136 (K): H 7.540 7.540 7.416 0.124 RESID 137 (Y): N 114.768 114.768 116.368 -1.600 RESID 137 (Y): HA 4.523 4.523 4.569 -0.046 RESID 137 (Y): C 174.690 174.690 174.258 0.432 RESID 137 (Y): CA 58.359 58.359 56.310 2.049 RESID 137 (Y): CB 38.328 38.328 36.718 1.610 RESID 137 (Y): H 7.488 7.488 7.489 -0.001 RESID 138 (K): N 123.694 123.694 121.579 2.115 RESID 138 (K): HA 4.501 4.501 4.355 0.146 RESID 138 (K): CA 55.282 55.282 55.447 -0.165 RESID 138 (K): CB 32.124 32.124 31.999 0.125 RESID 138 (K): H 7.217 7.217 7.159 0.058 RESID 139 (P): HA 4.452 4.452 4.444 0.008 RESID 139 (P): C 176.974 176.974 176.011 0.963 RESID 139 (P): CA 63.189 63.189 63.295 -0.106 RESID 139 (P): CB 32.251 32.251 31.033 1.218 RESID 140 (V): N 121.098 121.098 121.261 -0.163 RESID 140 (V): HA 4.102 4.102 4.254 -0.152 RESID 140 (V): C 176.207 176.207 175.636 0.571 RESID 140 (V): CA 62.356 62.356 62.334 0.022 RESID 140 (V): CB 33.256 33.256 33.151 0.105 RESID 140 (V): H 8.272 8.272 8.200 0.072 RESID 141 (V): N 124.167 124.167 121.980 2.187 RESID 141 (V): HA 4.122 4.122 4.266 -0.144 RESID 141 (V): C 175.415 175.415 175.050 0.365 RESID 141 (V): CA 61.731 61.731 61.832 -0.101 RESID 141 (V): CB 33.145 33.145 34.513 -1.368 RESID 141 (V): H 8.142 8.142 7.701 0.441 RESID 142 (D): N 126.737 126.737 125.958 0.779 RESID 142 (D): HA 4.812 4.812 4.832 -0.020 RESID 142 (D): CA 52.217 52.217 52.628 -0.411 RESID 142 (D): CB 41.368 41.368 40.887 0.481 RESID 142 (D): H 8.419 8.419 8.428 -0.009 RESID 143 (P): HA 4.411 4.411 4.314 0.097 RESID 143 (P): C 176.662 176.662 176.300 0.362 RESID 143 (P): CA 63.247 63.247 63.825 -0.578 RESID 143 (P): CB 32.310 32.310 31.994 0.316 RESID 144 (N): N 119.287 119.287 116.445 2.842 RESID 144 (N): HA 4.947 4.947 4.866 0.081 RESID 144 (N): CA 51.633 51.633 50.390 1.243 RESID 144 (N): CB 38.859 38.859 39.344 -0.485 RESID 144 (N): H 8.432 8.432 7.849 0.583 RESID 145 (P): HA 4.680 4.680 4.772 -0.092 RESID 145 (P): CA 61.640 61.640 62.040 -0.400 RESID 145 (P): CB 30.918 30.918 31.546 -0.628 RESID 146 (P): HA 4.377 4.377 4.424 -0.047 RESID 146 (P): C 175.876 175.876 175.418 0.458 RESID 146 (P): CA 63.174 63.174 63.071 0.103 RESID 146 (P): CB 31.939 31.939 32.571 -0.631 N HA C CA CB H RESID 28 (V): -0.794 0.420 -0.117 -0.202 2.037 0.021 RESID 29 (F): -0.810 0.209 -0.656 -0.179 0.119 0.187 RESID 30 (D): 3.127 0.145 ----- -0.890 0.395 -0.247 RESID 31 (P): ----- -0.314 ----- -0.151 -0.600 ----- RESID 32 (P): ----- -0.098 0.558 1.462 -1.700 ----- RESID 33 (T): 2.255 0.220 -0.297 0.078 0.942 -0.148 RESID 34 (Q): 5.435 0.120 0.515 0.481 2.235 0.344 RESID 35 (Y): 4.716 0.076 0.018 1.429 -0.943 1.088 RESID 36 (G): 2.571 ----- 0.290 -0.939 ----- -0.502 RESID 37 (Y): 4.512 -0.275 1.822 1.363 -1.264 0.677 RESID 38 (D): 1.679 0.213 0.460 0.206 -2.216 1.566 RESID 39 (G): -6.664 ----- -0.028 -0.077 ----- 0.198 RESID 40 (K): -0.847 -0.282 ----- 0.555 -1.141 0.228 RESID 41 (P): ----- -0.364 0.357 0.510 -0.154 ----- RESID 42 (L): 1.874 -0.117 -1.140 0.110 0.693 0.018 RESID 43 (D): -2.119 -0.350 -1.144 0.144 -1.848 -0.122 RESID 44 (A): -5.776 -0.205 -0.175 0.698 -0.395 -0.136 RESID 45 (S): 0.196 -0.097 0.670 0.404 -0.252 -0.463 RESID 46 (F): 1.614 -0.126 1.064 -0.128 0.389 -0.099 RESID 47 (C): -1.922 0.027 0.287 -4.900 10.799 -0.156 RESID 48 (R): -0.238 -0.069 0.093 1.058 0.652 0.192 RESID 49 (T): -3.136 0.091 -0.639 -2.437 -0.130 -0.057 RESID 50 (A): -1.535 0.258 -0.543 -1.601 -0.702 0.092 RESID 51 (G): 3.020 ----- ----- -0.031 ----- 0.379 RESID 52 (S): ----- 0.121 1.083 -0.063 -0.110 ----- RESID 53 (R): 2.206 0.188 -1.059 1.528 0.147 0.404 RESID 54 (E): 0.322 -0.327 -0.370 0.922 -0.417 -0.135 RESID 55 (K): 0.533 -0.190 0.274 1.096 -0.509 0.296 RESID 56 (D): 1.735 -0.268 -0.107 -0.031 -0.883 -0.207 RESID 57 (C): 0.333 0.579 -0.656 -0.842 7.991 0.006 RESID 58 (R): 0.842 -0.304 1.725 1.212 0.101 0.165 RESID 59 (K): 2.919 -0.097 0.655 0.757 0.605 0.182 RESID 60 (D): 1.500 -0.047 1.169 0.544 -0.045 0.534 RESID 61 (V): 2.498 -0.299 0.037 1.187 0.537 0.910 RESID 62 (Q): 1.082 -0.162 0.104 0.788 0.478 0.090 RESID 63 (A): -1.103 -0.077 -0.372 0.674 -0.298 0.042 RESID 64 (C): -0.083 0.371 -2.279 -7.202 8.408 -0.204 RESID 65 (D): -1.744 -0.033 -1.189 -0.994 -0.209 -0.367 RESID 66 (K): -0.594 0.346 -2.039 -2.877 0.606 -0.843 RESID 67 (K): 11.990 0.206 -0.805 -0.395 3.522 0.261 RESID 68 (Y): -3.678 0.424 -0.017 -1.260 0.288 -0.750 RESID 69 (D): 1.081 0.057 0.248 -1.355 -0.569 0.698 RESID 70 (D): -0.926 0.001 0.053 -0.171 -0.607 -0.285 RESID 71 (Q): 1.026 -0.027 0.119 0.282 -0.269 -0.068 RESID 72 (G): 0.006 ----- -0.434 0.316 ----- 0.206 RESID 73 (R): 2.741 -0.213 1.006 2.723 -0.843 -0.314 RESID 74 (E): 1.046 0.180 1.480 -0.337 1.222 -0.003 RESID 75 (T): -1.371 -0.193 -0.207 -0.224 0.692 -0.201 RESID 76 (A): 0.261 -0.044 2.670 0.578 -0.100 0.172 RESID 77 (C): -2.080 0.209 -0.584 -2.609 9.510 1.020 RESID 78 (A): 5.403 0.178 -0.364 0.403 1.342 -0.842 RESID 79 (K): 0.751 -0.382 1.081 1.234 0.181 0.155 RESID 80 (G): -3.326 ----- -0.058 0.050 ----- 0.847 RESID 81 (I): 0.596 -0.121 -0.239 0.050 0.378 -0.466 RESID 82 (R): -1.407 -0.163 0.070 -0.179 -0.172 0.012 RESID 83 (E): -0.985 -0.154 -0.461 0.032 0.781 -0.507 RESID 84 (K): 1.253 -0.250 0.428 1.076 0.410 0.500 RESID 85 (Y): -2.729 0.015 0.307 0.684 0.049 -0.489 RESID 86 (K): -0.146 -0.084 ----- 0.342 -0.225 -0.326 RESID 87 (P): ----- -0.051 -0.173 0.826 0.050 ----- RESID 88 (A): 1.238 0.044 0.459 0.197 1.546 -0.021 RESID 89 (V): 2.169 -0.520 0.184 1.624 -1.237 0.298 RESID 90 (V): 3.805 -0.238 0.370 -0.517 0.972 0.130 RESID 91 (Y): -2.762 -0.129 0.422 1.098 -0.380 0.611 RESID 92 (G): -3.097 ----- 1.271 0.749 ----- -0.334 RESID 93 (Y): 5.087 -0.161 0.311 1.999 0.641 0.144 RESID 94 (D): -4.334 -0.143 -0.285 -1.052 -1.056 0.428 RESID 95 (G): -0.103 ----- 0.050 0.403 ----- 0.371 RESID 96 (K): 0.634 -0.041 ----- 0.523 -1.183 0.084 RESID 97 (P): ----- ----- 1.214 0.337 1.545 ----- RESID 98 (L): 1.268 -0.497 0.607 1.192 -4.292 1.144 RESID 99 (D): -0.312 -0.206 1.168 -0.491 1.730 -0.208 RESID 100 (L): 5.329 -0.241 0.837 -1.892 -2.992 0.431 RESID 101 (G): 0.904 ----- 1.569 0.047 ----- 0.930 RESID 102 (F): 1.772 -0.563 2.803 1.516 -2.279 0.106 RESID 103 (C): 3.862 -0.460 -3.920 -4.741 5.307 -0.934 RESID 104 (T): -2.202 -0.309 0.158 0.107 0.611 -0.745 RESID 105 (L): -0.885 0.094 -0.102 -0.994 -0.100 -0.749 RESID 106 (A): 1.113 -0.216 0.888 1.041 -1.098 -0.166 RESID 107 (G): -0.091 ----- ----- 0.542 ----- -0.014 RESID 108 (I): ----- 0.371 ----- -0.039 0.295 ----- RESID 109 (R): ----- 0.803 3.469 -1.094 1.765 ----- RESID 110 (E): 2.725 -0.371 -0.603 0.955 -0.541 0.419 RESID 111 (V): -1.553 -0.162 -0.365 -0.045 -0.279 0.589 RESID 112 (D): 3.793 -0.244 -1.715 0.993 -0.552 -0.381 RESID 113 (C): 0.108 -0.761 -1.122 -1.698 7.823 -0.727 RESID 114 (R): -1.409 -0.362 0.694 0.553 -0.297 0.266 RESID 115 (K): 3.353 -0.107 1.629 0.529 -0.000 0.177 RESID 116 (D): 2.194 -0.022 0.978 0.606 -0.594 1.041 RESID 117 (A): -0.499 -0.020 -0.943 -0.008 0.828 0.159 RESID 118 (Q): -2.245 -0.144 1.174 0.344 0.085 -0.869 RESID 119 (T): -3.747 0.027 0.252 -0.735 0.934 0.083 RESID 120 (C): -2.566 0.298 0.300 -5.731 11.901 -0.002 RESID 121 (D): -3.915 0.244 ----- 0.072 1.628 -0.923 RESID 122 (K): ----- -0.927 -1.443 1.029 -3.231 ----- RESID 123 (K): 1.790 -0.112 -1.358 -0.852 -0.065 -0.596 RESID 124 (Y): 0.645 -0.319 0.503 -0.725 -0.384 -0.133 RESID 125 (E): 2.866 0.050 -0.291 -1.188 -1.790 0.001 RESID 126 (S): -1.134 -0.285 -0.020 0.167 0.267 -0.074 RESID 127 (D): -0.073 0.153 -0.147 -0.840 -0.563 0.705 RESID 128 (K): 3.145 -0.047 0.582 0.878 0.641 -0.267 RESID 129 (C): 0.648 -0.067 -0.155 -1.819 10.899 0.063 RESID 130 (L): -0.288 0.143 0.530 -0.830 0.258 0.059 RESID 131 (N): 1.513 -0.182 0.238 0.234 -0.155 0.387 RESID 132 (A): -0.246 0.007 2.031 0.450 -1.049 0.363 RESID 133 (I): 2.672 -0.004 0.508 1.163 -0.666 -0.326 RESID 134 (K): 1.318 -0.532 1.315 0.170 -0.161 0.589 RESID 135 (E): -1.613 -0.219 -0.880 -0.148 0.579 -0.351 RESID 136 (K): -1.012 -0.104 0.117 0.439 0.785 0.124 RESID 137 (Y): -1.600 -0.046 0.432 2.049 1.610 -0.001 RESID 138 (K): 2.115 0.146 ----- -0.165 0.125 0.058 RESID 139 (P): ----- 0.008 0.963 -0.106 1.218 ----- RESID 140 (V): -0.163 -0.152 0.571 0.022 0.105 0.072 RESID 141 (V): 2.187 -0.144 0.365 -0.101 -1.368 0.441 RESID 142 (D): 0.779 -0.020 ----- -0.411 0.481 -0.009 RESID 143 (P): ----- 0.097 0.362 -0.578 0.316 ----- RESID 144 (N): 2.842 0.081 ----- 1.243 -0.485 0.583 RESID 145 (P): ----- -0.092 ----- -0.400 -0.628 ----- RESID 146 (P): ----- -0.047 0.458 0.103 -0.631 ----- DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 107 Average Difference: -0.450 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 128 Average Difference: 0.026 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 107 Average Difference: -0.181 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 120 Average Difference: 0.061 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 2.720 ppm Count: 111 Average Difference: -0.600 +/- 2.665 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 107 Average Difference: -0.065 +/- 0.475 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 123.814 -2.773 RESID 27 (D): HA 4.638 4.638 4.946 -0.308 RESID 27 (D): C 175.878 175.878 174.992 0.886 RESID 27 (D): CA 54.382 54.382 54.569 -0.187 RESID 27 (D): CB 41.729 41.729 41.068 0.661 RESID 27 (D): H 8.639 8.639 8.558 0.081 RESID 28 (V): N 119.901 119.901 123.265 -3.364 RESID 28 (V): HA 4.033 4.033 4.334 -0.301 RESID 28 (V): C 175.521 175.521 174.315 1.206 RESID 28 (V): CA 62.216 62.216 63.538 -1.322 RESID 28 (V): CB 33.003 33.003 32.575 0.428 RESID 28 (V): H 8.113 8.113 8.636 -0.523 RESID 29 (F): N 123.707 123.707 127.276 -3.569 RESID 29 (F): HA 4.656 4.656 4.607 0.049 RESID 29 (F): C 174.874 174.874 174.020 0.854 RESID 29 (F): CA 57.159 57.159 57.359 -0.200 RESID 29 (F): CB 39.795 39.795 41.243 -1.448 RESID 29 (F): H 8.255 8.255 7.924 0.331 RESID 30 (D): N 124.203 124.203 124.846 -0.643 RESID 30 (D): HA 4.838 4.838 4.577 0.261 RESID 30 (D): CA 52.385 52.385 52.620 -0.235 RESID 30 (D): CB 40.801 40.801 40.707 0.094 RESID 30 (D): H 8.226 8.226 7.547 0.679 RESID 31 (P): HA 4.537 4.537 4.614 -0.077 RESID 31 (P): CA 61.664 61.664 62.005 -0.341 RESID 31 (P): CB 30.826 30.826 31.329 -0.503 RESID 32 (P): HA 4.426 4.426 4.423 0.003 RESID 32 (P): C 177.226 177.226 176.922 0.304 RESID 32 (P): CA 63.169 63.169 62.742 0.426 RESID 32 (P): CB 31.948 31.948 32.154 -0.206 RESID 33 (T): N 114.158 114.158 117.652 -3.494 RESID 33 (T): HA 4.195 4.195 4.216 -0.021 RESID 33 (T): C 174.468 174.468 174.751 -0.283 RESID 33 (T): CA 62.110 62.110 61.748 0.362 RESID 33 (T): CB 69.975 69.975 69.307 0.668 RESID 33 (T): H 8.096 8.096 8.021 0.075 RESID 34 (Q): N 122.411 122.411 125.004 -2.593 RESID 34 (Q): HA 4.263 4.263 4.281 -0.018 RESID 34 (Q): C 175.445 175.445 175.930 -0.485 RESID 34 (Q): CA 55.763 55.763 56.528 -0.765 RESID 34 (Q): CB 29.691 29.691 28.805 0.886 RESID 34 (Q): H 8.278 8.278 8.667 -0.389 RESID 35 (Y): N 121.048 121.048 113.846 7.202 RESID 35 (Y): HA 4.520 4.520 3.962 0.558 RESID 35 (Y): C 176.314 176.314 175.678 0.636 RESID 35 (Y): CA 57.972 57.972 60.271 -2.299 RESID 35 (Y): CB 38.936 38.936 36.800 2.136 RESID 35 (Y): H 8.227 8.227 8.068 0.159 RESID 36 (G): N 109.711 109.711 105.445 4.266 RESID 36 (G): C 174.128 174.128 173.932 0.196 RESID 36 (G): CA 45.212 45.212 45.320 -0.108 RESID 36 (G): H 8.247 8.247 7.926 0.321 RESID 37 (Y): N 120.302 120.302 118.203 2.099 RESID 37 (Y): HA 4.482 4.482 4.859 -0.377 RESID 37 (Y): C 175.864 175.864 174.749 1.115 RESID 37 (Y): CA 58.541 58.541 55.004 3.537 RESID 37 (Y): CB 38.715 38.715 39.763 -1.048 RESID 37 (Y): H 8.101 8.101 7.355 0.746 RESID 38 (D): N 121.883 121.883 121.466 0.417 RESID 38 (D): HA 4.486 4.486 4.528 -0.042 RESID 38 (D): C 176.538 176.538 176.137 0.401 RESID 38 (D): CA 54.223 54.223 55.333 -1.110 RESID 38 (D): CB 40.988 40.988 40.834 0.154 RESID 38 (D): H 8.266 8.266 8.383 -0.117 RESID 39 (G): N 107.705 107.705 110.604 -2.899 RESID 39 (G): C 173.822 173.822 173.461 0.361 RESID 39 (G): CA 45.404 45.404 44.709 0.695 RESID 39 (G): H 7.647 7.647 8.521 -0.874 RESID 40 (K): N 121.621 121.621 124.611 -2.990 RESID 40 (K): HA 4.575 4.575 4.653 -0.078 RESID 40 (K): CA 54.100 54.100 52.965 1.135 RESID 40 (K): CB 32.510 32.510 33.279 -0.769 RESID 40 (K): H 7.908 7.908 7.764 0.144 RESID 41 (P): HA 4.352 4.352 4.762 -0.410 RESID 41 (P): C 176.806 176.806 176.630 0.176 RESID 41 (P): CA 62.758 62.758 61.870 0.888 RESID 41 (P): CB 32.314 32.314 33.167 -0.854 RESID 42 (L): N 123.488 123.488 117.441 6.047 RESID 42 (L): HA 4.049 4.049 4.263 -0.214 RESID 42 (L): C 174.973 174.973 175.670 -0.697 RESID 42 (L): CA 55.436 55.436 55.779 -0.343 RESID 42 (L): CB 42.093 42.093 41.075 1.018 RESID 42 (L): H 8.499 8.499 8.329 0.170 RESID 43 (D): N 123.354 123.354 124.898 -1.544 RESID 43 (D): HA 4.498 4.498 4.838 -0.340 RESID 43 (D): C 175.947 175.947 177.051 -1.104 RESID 43 (D): CA 52.858 52.858 52.654 0.204 RESID 43 (D): CB 42.221 42.221 44.640 -2.419 RESID 43 (D): H 7.789 7.789 7.942 -0.153 RESID 44 (A): N 120.147 120.147 122.240 -2.093 RESID 44 (A): HA 3.986 3.986 4.161 -0.175 RESID 44 (A): C 179.476 179.476 179.615 -0.139 RESID 44 (A): CA 55.163 55.163 54.312 0.851 RESID 44 (A): CB 18.387 18.387 19.068 -0.681 RESID 44 (A): H 8.561 8.561 8.504 0.057 RESID 45 (S): N 115.037 115.037 115.536 -0.499 RESID 45 (S): HA 4.151 4.151 4.185 -0.034 RESID 45 (S): C 177.191 177.191 176.688 0.503 RESID 45 (S): CA 61.629 61.629 61.545 0.084 RESID 45 (S): CB 62.804 62.804 62.817 -0.013 RESID 45 (S): H 8.466 8.466 8.187 0.279 RESID 46 (F): N 125.030 125.030 123.496 1.534 RESID 46 (F): HA 4.231 4.231 4.374 -0.143 RESID 46 (F): C 176.850 176.850 176.162 0.688 RESID 46 (F): CA 60.806 60.806 60.294 0.512 RESID 46 (F): CB 39.881 39.881 39.409 0.472 RESID 46 (F): H 8.034 8.034 7.800 0.234 RESID 47 (C): N 113.943 113.943 116.648 -2.705 RESID 47 (C): HA 4.251 4.251 4.176 0.075 RESID 47 (C): C 176.449 176.449 176.040 0.409 RESID 47 (C): CA 53.600 53.600 58.569 -4.969 RESID 47 (C): CB 36.391 36.391 26.171 10.220 RESID 47 (C): H 7.691 7.691 7.805 -0.114 RESID 48 (R): N 119.958 119.958 120.348 -0.390 RESID 48 (R): HA 4.080 4.080 4.112 -0.032 RESID 48 (R): C 177.904 177.904 177.280 0.624 RESID 48 (R): CA 58.907 58.907 57.822 1.085 RESID 48 (R): CB 30.171 30.171 29.534 0.637 RESID 48 (R): H 7.628 7.628 7.562 0.066 RESID 49 (T): N 106.445 106.445 110.806 -4.361 RESID 49 (T): HA 4.385 4.385 4.294 0.091 RESID 49 (T): C 174.758 174.758 174.605 0.153 RESID 49 (T): CA 61.573 61.573 60.971 0.602 RESID 49 (T): CB 68.794 68.794 68.679 0.115 RESID 49 (T): H 7.307 7.307 7.577 -0.270 RESID 50 (A): N 122.242 122.242 122.661 -0.419 RESID 50 (A): HA 4.404 4.404 4.440 -0.036 RESID 50 (A): C 178.554 178.554 178.088 0.466 RESID 50 (A): CA 52.381 52.381 52.868 -0.487 RESID 50 (A): CB 18.395 18.395 20.041 -1.646 RESID 50 (A): H 7.401 7.401 7.681 -0.280 RESID 51 (G): N 110.604 110.604 107.278 3.326 RESID 51 (G): CA 47.022 47.022 46.682 0.340 RESID 51 (G): H 8.285 8.285 7.927 0.358 RESID 52 (S): HA 4.382 4.382 4.220 0.162 RESID 52 (S): C 175.774 175.774 175.417 0.357 RESID 52 (S): CA 60.803 60.803 61.293 -0.490 RESID 52 (S): CB 62.827 62.827 63.389 -0.562 RESID 53 (R): N 119.682 119.682 117.762 1.920 RESID 53 (R): HA 4.880 4.880 4.689 0.191 RESID 53 (R): C 175.796 175.796 177.011 -1.215 RESID 53 (R): CA 55.738 55.738 56.171 -0.433 RESID 53 (R): CB 30.237 30.237 29.350 0.887 RESID 53 (R): H 7.894 7.894 8.224 -0.330 RESID 54 (E): N 122.318 122.318 122.236 0.082 RESID 54 (E): HA 3.595 3.595 3.913 -0.318 RESID 54 (E): C 177.523 177.523 177.673 -0.150 RESID 54 (E): CA 61.223 61.223 59.904 1.319 RESID 54 (E): CB 28.937 28.937 29.412 -0.475 RESID 54 (E): H 7.730 7.730 7.625 0.105 RESID 55 (K): N 118.377 118.377 117.429 0.948 RESID 55 (K): HA 3.828 3.828 4.033 -0.205 RESID 55 (K): C 179.205 179.205 178.893 0.312 RESID 55 (K): CA 60.427 60.427 59.344 1.083 RESID 55 (K): CB 31.601 31.601 32.245 -0.643 RESID 55 (K): H 8.659 8.659 7.484 1.175 RESID 56 (D): N 121.614 121.614 119.182 2.432 RESID 56 (D): HA 4.311 4.311 4.639 -0.328 RESID 56 (D): C 177.393 177.393 177.543 -0.150 RESID 56 (D): CA 57.316 57.316 56.699 0.617 RESID 56 (D): CB 40.423 40.423 41.190 -0.767 RESID 56 (D): H 7.646 7.646 8.217 -0.571 RESID 57 (C): N 120.345 120.345 120.140 0.205 RESID 57 (C): HA 3.601 3.601 4.030 -0.429 RESID 57 (C): C 175.772 175.772 176.708 -0.936 RESID 57 (C): CA 60.197 60.197 60.569 -0.372 RESID 57 (C): CB 33.966 33.966 25.839 8.127 RESID 57 (C): H 8.042 8.042 7.589 0.453 RESID 58 (R): N 120.293 120.293 118.768 1.525 RESID 58 (R): HA 3.676 3.676 3.884 -0.208 RESID 58 (R): C 179.633 179.633 178.149 1.484 RESID 58 (R): CA 60.386 60.386 59.162 1.224 RESID 58 (R): CB 29.841 29.841 29.345 0.496 RESID 58 (R): H 8.531 8.531 8.394 0.137 RESID 59 (K): N 121.166 121.166 119.008 2.158 RESID 59 (K): HA 4.036 4.036 4.196 -0.160 RESID 59 (K): C 179.220 179.220 178.372 0.848 RESID 59 (K): CA 59.530 59.530 58.237 1.293 RESID 59 (K): CB 32.110 32.110 32.385 -0.275 RESID 59 (K): H 7.633 7.633 7.456 0.177 RESID 60 (D): N 122.166 122.166 119.535 2.631 RESID 60 (D): HA 4.431 4.431 4.545 -0.114 RESID 60 (D): C 179.709 179.709 178.809 0.900 RESID 60 (D): CA 57.703 57.703 56.967 0.736 RESID 60 (D): CB 40.672 40.672 41.419 -0.747 RESID 60 (D): H 8.221 8.221 8.022 0.199 RESID 61 (V): N 121.312 121.312 119.013 2.299 RESID 61 (V): HA 3.401 3.401 3.867 -0.466 RESID 61 (V): C 178.339 178.339 177.928 0.411 RESID 61 (V): CA 67.133 67.133 65.813 1.320 RESID 61 (V): CB 31.657 31.657 31.703 -0.046 RESID 61 (V): H 8.916 8.916 8.368 0.548 RESID 62 (Q): N 119.166 119.166 117.819 1.347 RESID 62 (Q): HA 3.942 3.942 4.120 -0.178 RESID 62 (Q): C 177.293 177.293 176.628 0.665 RESID 62 (Q): CA 58.280 58.280 57.623 0.657 RESID 62 (Q): CB 28.371 28.371 27.989 0.382 RESID 62 (Q): H 7.697 7.697 8.340 -0.643 RESID 63 (A): N 118.964 118.964 119.734 -0.770 RESID 63 (A): HA 4.242 4.242 4.243 -0.001 RESID 63 (A): C 177.221 177.221 177.452 -0.231 RESID 63 (A): CA 53.137 53.137 53.020 0.117 RESID 63 (A): CB 18.897 18.897 19.018 -0.121 RESID 63 (A): H 7.508 7.508 7.421 0.087 RESID 64 (C): N 119.081 119.081 117.980 1.101 RESID 64 (C): HA 4.953 4.953 4.489 0.464 RESID 64 (C): C 172.052 172.052 174.535 -2.483 RESID 64 (C): CA 51.880 51.880 58.644 -6.764 RESID 64 (C): CB 34.328 34.328 25.996 8.332 RESID 64 (C): H 7.354 7.354 7.582 -0.228 RESID 65 (D): N 124.167 124.167 125.805 -1.638 RESID 65 (D): HA 4.325 4.325 4.498 -0.173 RESID 65 (D): C 176.496 176.496 176.733 -0.237 RESID 65 (D): CA 56.724 56.724 56.424 0.300 RESID 65 (D): CB 41.313 41.313 41.361 -0.048 RESID 65 (D): H 8.142 8.142 8.674 -0.532 RESID 66 (K): N 118.844 118.844 120.435 -1.591 RESID 66 (K): HA 4.524 4.524 4.566 -0.042 RESID 66 (K): C 175.586 175.586 176.176 -0.590 RESID 66 (K): CA 55.275 55.275 55.414 -0.140 RESID 66 (K): CB 32.598 32.598 32.084 0.514 RESID 66 (K): H 7.858 7.858 8.315 -0.457 RESID 67 (K): N 126.081 126.081 122.157 3.924 RESID 67 (K): HA 3.915 3.915 4.196 -0.281 RESID 67 (K): C 174.665 174.665 175.416 -0.751 RESID 67 (K): CA 57.827 57.827 56.829 0.998 RESID 67 (K): CB 34.059 34.059 32.911 1.148 RESID 67 (K): H 8.790 8.790 8.689 0.101 RESID 68 (Y): N 114.138 114.138 116.377 -2.239 RESID 68 (Y): HA 5.259 5.259 4.828 0.431 RESID 68 (Y): C 175.767 175.767 175.879 -0.112 RESID 68 (Y): CA 55.880 55.880 56.227 -0.347 RESID 68 (Y): CB 42.363 42.363 41.571 0.792 RESID 68 (Y): H 7.294 7.294 7.415 -0.121 RESID 69 (D): N 121.807 121.807 122.358 -0.551 RESID 69 (D): HA 4.640 4.640 4.574 0.066 RESID 69 (D): C 177.812 177.812 176.352 1.460 RESID 69 (D): CA 52.110 52.110 53.781 -1.671 RESID 69 (D): CB 41.440 41.440 43.309 -1.869 RESID 69 (D): H 8.995 8.995 8.985 0.010 RESID 70 (D): N 116.686 116.686 120.239 -3.553 RESID 70 (D): HA 4.424 4.424 4.422 0.002 RESID 70 (D): C 177.054 177.054 176.797 0.257 RESID 70 (D): CA 56.381 56.381 56.623 -0.242 RESID 70 (D): CB 40.248 40.248 40.809 -0.561 RESID 70 (D): H 8.369 8.369 8.706 -0.337 RESID 71 (Q): N 117.949 117.949 116.186 1.763 RESID 71 (Q): HA 4.456 4.456 4.368 0.088 RESID 71 (Q): C 176.273 176.273 176.810 -0.537 RESID 71 (Q): CA 55.367 55.367 55.175 0.192 RESID 71 (Q): CB 29.330 29.330 29.661 -0.331 RESID 71 (Q): H 8.274 8.274 7.876 0.398 RESID 72 (G): N 108.369 108.369 105.234 3.135 RESID 72 (G): C 174.145 174.145 174.186 -0.041 RESID 72 (G): CA 45.823 45.823 44.805 1.018 RESID 72 (G): H 8.174 8.174 8.197 -0.023 RESID 73 (R): N 121.554 121.554 119.605 1.949 RESID 73 (R): HA 4.485 4.485 4.708 -0.223 RESID 73 (R): C 176.855 176.855 175.333 1.522 RESID 73 (R): CA 55.289 55.289 52.834 2.455 RESID 73 (R): CB 30.558 30.558 31.559 -1.001 RESID 73 (R): H 8.462 8.462 9.076 -0.614 RESID 74 (E): N 122.784 122.784 121.060 1.724 RESID 74 (E): HA 4.483 4.483 4.369 0.114 RESID 74 (E): C 178.098 178.098 176.950 1.148 RESID 74 (E): CA 57.184 57.184 56.792 0.392 RESID 74 (E): CB 30.777 30.777 29.850 0.927 RESID 74 (E): H 8.703 8.703 8.620 0.083 RESID 75 (T): N 114.563 114.563 115.976 -1.413 RESID 75 (T): HA 4.212 4.212 4.377 -0.165 RESID 75 (T): C 175.170 175.170 175.521 -0.351 RESID 75 (T): CA 60.589 60.589 60.696 -0.107 RESID 75 (T): CB 70.952 70.952 70.270 0.682 RESID 75 (T): H 7.717 7.717 8.132 -0.415 RESID 76 (A): N 122.097 122.097 122.926 -0.829 RESID 76 (A): HA 4.038 4.038 4.037 0.001 RESID 76 (A): C 181.906 181.906 179.470 2.436 RESID 76 (A): CA 55.654 55.654 55.198 0.456 RESID 76 (A): CB 17.993 17.993 18.099 -0.106 RESID 76 (A): H 8.734 8.734 8.634 0.100 RESID 77 (C): N 115.347 115.347 116.265 -0.918 RESID 77 (C): HA 4.480 4.480 4.111 0.369 RESID 77 (C): C 176.299 176.299 176.799 -0.500 RESID 77 (C): CA 57.701 57.701 59.999 -2.298 RESID 77 (C): CB 35.631 35.631 25.424 10.207 RESID 77 (C): H 9.073 9.073 8.395 0.678 RESID 78 (A): N 128.517 128.517 124.409 4.108 RESID 78 (A): HA 3.855 3.855 3.881 -0.026 RESID 78 (A): C 178.736 178.736 179.154 -0.418 RESID 78 (A): CA 55.633 55.633 55.112 0.521 RESID 78 (A): CB 19.191 19.191 18.011 1.180 RESID 78 (A): H 7.174 7.174 7.927 -0.753 RESID 79 (K): N 118.706 118.706 119.408 -0.702 RESID 79 (K): HA 3.803 3.803 4.156 -0.353 RESID 79 (K): C 179.611 179.611 178.894 0.717 RESID 79 (K): CA 59.725 59.725 57.888 1.837 RESID 79 (K): CB 32.653 32.653 32.126 0.527 RESID 79 (K): H 8.313 8.313 7.978 0.335 RESID 80 (G): N 104.822 104.822 108.375 -3.553 RESID 80 (G): C 176.504 176.504 176.059 0.445 RESID 80 (G): CA 46.839 46.839 47.138 -0.299 RESID 80 (G): H 8.175 8.175 7.806 0.369 RESID 81 (I): N 123.697 123.697 123.451 0.246 RESID 81 (I): HA 3.795 3.795 3.551 0.244 RESID 81 (I): C 177.334 177.334 178.030 -0.696 RESID 81 (I): CA 65.281 65.281 65.514 -0.233 RESID 81 (I): CB 38.335 38.335 37.681 0.653 RESID 81 (I): H 7.590 7.590 8.211 -0.621 RESID 82 (R): N 118.161 118.161 118.765 -0.604 RESID 82 (R): HA 3.935 3.935 3.894 0.041 RESID 82 (R): C 178.662 178.662 178.788 -0.126 RESID 82 (R): CA 59.702 59.702 58.835 0.867 RESID 82 (R): CB 29.899 29.899 29.415 0.484 RESID 82 (R): H 7.569 7.569 8.170 -0.601 RESID 83 (E): N 115.085 115.085 116.940 -1.855 RESID 83 (E): HA 4.031 4.031 4.064 -0.033 RESID 83 (E): C 178.224 178.224 178.315 -0.091 RESID 83 (E): CA 58.304 58.304 57.482 0.822 RESID 83 (E): CB 30.031 30.031 29.126 0.905 RESID 83 (E): H 7.786 7.786 7.933 -0.147 RESID 84 (K): N 119.183 119.183 118.724 0.459 RESID 84 (K): HA 3.830 3.830 3.887 -0.057 RESID 84 (K): C 177.933 177.933 178.631 -0.698 RESID 84 (K): CA 59.043 59.043 59.236 -0.193 RESID 84 (K): CB 33.650 33.650 32.812 0.838 RESID 84 (K): H 7.968 7.968 8.015 -0.047 RESID 85 (Y): N 113.663 113.663 115.887 -2.224 RESID 85 (Y): HA 4.703 4.703 4.646 0.057 RESID 85 (Y): C 174.729 174.729 174.750 -0.021 RESID 85 (Y): CA 57.202 57.202 56.554 0.647 RESID 85 (Y): CB 37.902 37.902 37.472 0.430 RESID 85 (Y): H 7.562 7.562 8.083 -0.521 RESID 86 (K): N 121.862 121.862 121.954 -0.092 RESID 86 (K): HA 4.512 4.512 4.604 -0.092 RESID 86 (K): CA 54.942 54.942 54.978 -0.036 RESID 86 (K): CB 32.102 32.102 32.607 -0.505 RESID 86 (K): H 7.222 7.222 7.582 -0.360 RESID 87 (P): HA 4.323 4.323 4.659 -0.336 RESID 87 (P): C 176.576 176.576 176.674 -0.098 RESID 87 (P): CA 63.020 63.020 62.265 0.755 RESID 87 (P): CB 32.240 32.240 32.712 -0.472 RESID 88 (A): N 125.029 125.029 122.875 2.154 RESID 88 (A): HA 4.254 4.254 4.282 -0.028 RESID 88 (A): C 177.301 177.301 176.877 0.424 RESID 88 (A): CA 52.281 52.281 52.181 0.100 RESID 88 (A): CB 19.202 19.202 17.446 1.756 RESID 88 (A): H 8.329 8.329 8.243 0.086 RESID 89 (V): N 121.843 121.843 120.345 1.498 RESID 89 (V): HA 3.944 3.944 4.389 -0.445 RESID 89 (V): C 174.791 174.791 174.744 0.047 RESID 89 (V): CA 61.981 61.981 60.289 1.692 RESID 89 (V): CB 33.485 33.485 34.869 -1.384 RESID 89 (V): H 8.075 8.075 7.832 0.243 RESID 90 (V): N 125.399 125.399 120.431 4.968 RESID 90 (V): HA 4.138 4.138 4.386 -0.248 RESID 90 (V): C 174.340 174.340 174.476 -0.136 RESID 90 (V): CA 61.162 61.162 61.764 -0.602 RESID 90 (V): CB 33.866 33.866 31.550 2.316 RESID 90 (V): H 8.229 8.229 8.014 0.215 RESID 91 (Y): N 124.848 124.848 125.613 -0.765 RESID 91 (Y): HA 4.771 4.771 4.777 -0.006 RESID 91 (Y): C 176.658 176.658 176.537 0.121 RESID 91 (Y): CA 58.084 58.084 56.998 1.086 RESID 91 (Y): CB 41.535 41.535 41.954 -0.419 RESID 91 (Y): H 9.145 9.145 8.111 1.034 RESID 92 (G): N 106.185 106.185 107.475 -1.290 RESID 92 (G): C 175.681 175.681 174.953 0.728 RESID 92 (G): CA 43.975 43.975 43.796 0.179 RESID 92 (G): H 8.730 8.730 8.877 -0.147 RESID 93 (Y): N 121.815 121.815 118.799 3.016 RESID 93 (Y): HA 3.975 3.975 4.366 -0.391 RESID 93 (Y): C 176.035 176.035 176.138 -0.103 RESID 93 (Y): CA 61.046 61.046 59.238 1.808 RESID 93 (Y): CB 38.425 38.425 38.181 0.244 RESID 93 (Y): H 8.711 8.711 8.448 0.263 RESID 94 (D): N 115.507 115.507 118.817 -3.310 RESID 94 (D): HA 4.288 4.288 4.557 -0.269 RESID 94 (D): C 177.063 177.063 177.071 -0.008 RESID 94 (D): CA 53.011 53.011 53.416 -0.405 RESID 94 (D): CB 40.167 40.167 40.810 -0.643 RESID 94 (D): H 8.010 8.010 7.533 0.477 RESID 95 (G): N 107.196 107.196 108.014 -0.818 RESID 95 (G): C 173.936 173.936 173.867 0.069 RESID 95 (G): CA 45.392 45.392 45.066 0.326 RESID 95 (G): H 7.986 7.986 7.724 0.262 RESID 96 (K): N 121.258 121.258 120.413 0.845 RESID 96 (K): HA 4.784 4.784 4.718 0.066 RESID 96 (K): CA 54.114 54.114 53.071 1.043 RESID 96 (K): CB 31.762 31.762 33.180 -1.418 RESID 96 (K): H 7.877 7.877 7.903 -0.026 RESID 97 (P): C 177.170 177.170 175.680 1.490 RESID 97 (P): CA 63.137 63.137 63.136 0.001 RESID 97 (P): CB 32.240 32.240 30.240 2.000 RESID 98 (L): N 123.503 123.503 121.387 2.116 RESID 98 (L): HA 4.360 4.360 4.851 -0.491 RESID 98 (L): C 176.354 176.354 174.820 1.534 RESID 98 (L): CA 53.927 53.927 53.530 0.397 RESID 98 (L): CB 42.272 42.272 46.105 -3.833 RESID 98 (L): H 8.850 8.850 7.817 1.033 RESID 99 (D): N 122.212 122.212 118.364 3.848 RESID 99 (D): HA 4.597 4.597 4.925 -0.328 RESID 99 (D): C 175.819 175.819 176.669 -0.850 RESID 99 (D): CA 53.856 53.856 53.004 0.852 RESID 99 (D): CB 40.989 40.989 42.810 -1.821 RESID 99 (D): H 8.517 8.517 8.310 0.207 RESID 100 (L): N 125.874 125.874 115.442 10.432 RESID 100 (L): HA 4.366 4.366 3.761 0.605 RESID 100 (L): C 178.426 178.426 177.769 0.657 RESID 100 (L): CA 53.631 53.631 56.531 -2.900 RESID 100 (L): CB 40.676 40.676 40.828 -0.152 RESID 100 (L): H 8.281 8.281 8.786 -0.505 RESID 101 (G): N 110.604 110.604 108.470 2.134 RESID 101 (G): C 176.936 176.936 175.498 1.438 RESID 101 (G): CA 47.827 47.827 47.800 0.027 RESID 101 (G): H 8.914 8.914 7.981 0.933 RESID 102 (F): N 117.639 117.639 113.117 4.522 RESID 102 (F): HA 4.381 4.381 4.925 -0.544 RESID 102 (F): C 177.878 177.878 174.866 3.012 RESID 102 (F): CA 59.139 59.139 55.884 3.255 RESID 102 (F): CB 36.935 36.935 37.980 -1.045 RESID 102 (F): H 7.992 7.992 7.732 0.260 RESID 103 (C): N 121.136 121.136 118.079 3.057 RESID 103 (C): HA 4.385 4.385 4.542 -0.157 RESID 103 (C): C 172.780 172.780 176.531 -3.751 RESID 103 (C): CA 53.696 53.696 57.990 -4.294 RESID 103 (C): CB 34.237 34.237 28.749 5.488 RESID 103 (C): H 7.362 7.362 7.921 -0.559 RESID 104 (T): N 114.773 114.773 117.177 -2.404 RESID 104 (T): HA 3.984 3.984 4.297 -0.313 RESID 104 (T): C 176.624 176.624 176.535 0.089 RESID 104 (T): CA 65.180 65.180 65.385 -0.205 RESID 104 (T): CB 69.062 69.062 68.721 0.341 RESID 104 (T): H 7.864 7.864 8.482 -0.618 RESID 105 (L): N 119.785 119.785 122.037 -2.252 RESID 105 (L): HA 4.331 4.331 4.282 0.049 RESID 105 (L): C 177.208 177.208 177.824 -0.616 RESID 105 (L): CA 55.453 55.453 56.186 -0.733 RESID 105 (L): CB 41.293 41.293 40.131 1.162 RESID 105 (L): H 7.238 7.238 8.043 -0.805 RESID 106 (A): N 119.309 119.309 118.294 1.015 RESID 106 (A): HA 4.527 4.527 4.478 0.049 RESID 106 (A): C 178.769 178.769 178.081 0.688 RESID 106 (A): CA 52.049 52.049 51.902 0.147 RESID 106 (A): CB 18.820 18.820 19.763 -0.943 RESID 106 (A): H 7.432 7.432 7.802 -0.370 RESID 107 (G): N 109.793 109.793 108.812 0.981 RESID 107 (G): CA 47.119 47.119 45.864 1.255 RESID 107 (G): H 7.918 7.918 7.614 0.304 RESID 108 (I): HA 4.266 4.266 3.820 0.446 RESID 108 (I): CA 63.263 63.263 63.594 -0.331 RESID 108 (I): CB 38.261 38.261 37.900 0.361 RESID 109 (R): HA 4.755 4.755 4.072 0.683 RESID 109 (R): C 181.344 181.344 177.835 3.509 RESID 109 (R): CA 55.939 55.939 55.629 0.310 RESID 109 (R): CB 30.283 30.283 28.721 1.562 RESID 110 (E): N 122.944 122.944 120.171 2.773 RESID 110 (E): HA 3.617 3.617 4.025 -0.408 RESID 110 (E): C 177.797 177.797 178.091 -0.294 RESID 110 (E): CA 60.728 60.728 59.260 1.468 RESID 110 (E): CB 28.871 28.871 28.777 0.094 RESID 110 (E): H 8.003 8.003 8.220 -0.217 RESID 111 (V): N 117.101 117.101 120.634 -3.533 RESID 111 (V): HA 3.511 3.511 3.570 -0.059 RESID 111 (V): C 177.710 177.710 177.878 -0.168 RESID 111 (V): CA 66.430 66.430 66.971 -0.541 RESID 111 (V): CB 31.213 31.213 31.159 0.054 RESID 111 (V): H 8.106 8.106 7.440 0.666 RESID 112 (D): N 122.242 122.242 119.686 2.556 RESID 112 (D): HA 4.304 4.304 4.329 -0.025 RESID 112 (D): C 176.912 176.912 178.376 -1.464 RESID 112 (D): CA 57.417 57.417 57.708 -0.291 RESID 112 (D): CB 40.476 40.476 40.486 -0.010 RESID 112 (D): H 7.401 7.401 7.705 -0.304 RESID 113 (C): N 120.819 120.819 120.140 0.679 RESID 113 (C): HA 3.309 3.309 4.027 -0.718 RESID 113 (C): C 175.270 175.270 176.956 -1.686 RESID 113 (C): CA 59.759 59.759 62.389 -2.630 RESID 113 (C): CB 33.835 33.835 25.978 7.857 RESID 113 (C): H 7.785 7.785 7.913 -0.128 RESID 114 (R): N 118.654 118.654 119.939 -1.285 RESID 114 (R): HA 3.641 3.641 4.040 -0.399 RESID 114 (R): C 179.018 179.018 178.565 0.453 RESID 114 (R): CA 60.193 60.193 58.934 1.259 RESID 114 (R): CB 29.713 29.713 29.746 -0.033 RESID 114 (R): H 8.142 8.142 8.006 0.136 RESID 115 (K): N 120.964 120.964 117.284 3.680 RESID 115 (K): HA 4.030 4.030 4.169 -0.139 RESID 115 (K): C 180.092 180.092 178.080 2.012 RESID 115 (K): CA 59.568 59.568 59.164 0.404 RESID 115 (K): CB 32.221 32.221 32.286 -0.065 RESID 115 (K): H 7.936 7.936 7.524 0.412 RESID 116 (D): N 121.690 121.690 118.275 3.415 RESID 116 (D): HA 4.513 4.513 4.690 -0.177 RESID 116 (D): C 179.419 179.419 177.773 1.646 RESID 116 (D): CA 57.237 57.237 56.982 0.255 RESID 116 (D): CB 40.648 40.648 41.864 -1.216 RESID 116 (D): H 8.558 8.558 8.388 0.170 RESID 117 (A): N 122.784 122.784 121.788 0.996 RESID 117 (A): HA 4.023 4.023 4.162 -0.139 RESID 117 (A): C 178.789 178.789 179.297 -0.508 RESID 117 (A): CA 55.051 55.051 55.133 -0.082 RESID 117 (A): CB 19.175 19.175 18.945 0.230 RESID 117 (A): H 8.703 8.703 7.750 0.953 RESID 118 (Q): N 115.510 115.510 115.905 -0.395 RESID 118 (Q): HA 3.944 3.944 4.164 -0.220 RESID 118 (Q): C 178.745 178.745 177.393 1.352 RESID 118 (Q): CA 58.482 58.482 57.917 0.565 RESID 118 (Q): CB 28.397 28.397 27.602 0.795 RESID 118 (Q): H 7.664 7.664 8.494 -0.830 RESID 119 (T): N 110.110 110.110 109.912 0.198 RESID 119 (T): HA 4.237 4.237 4.317 -0.080 RESID 119 (T): C 175.861 175.861 176.308 -0.447 RESID 119 (T): CA 64.604 64.604 63.571 1.033 RESID 119 (T): CB 69.716 69.716 69.171 0.545 RESID 119 (T): H 7.726 7.726 7.790 -0.064 RESID 120 (C): N 118.523 118.523 123.640 -5.117 RESID 120 (C): HA 4.733 4.733 4.393 0.340 RESID 120 (C): C 175.165 175.165 175.342 -0.177 RESID 120 (C): CA 52.973 52.973 59.881 -6.908 RESID 120 (C): CB 36.731 36.731 24.791 11.941 RESID 120 (C): H 7.756 7.756 8.097 -0.341 RESID 121 (D): N 119.081 119.081 122.628 -3.547 RESID 121 (D): HA 4.678 4.678 4.351 0.327 RESID 121 (D): CA 56.224 56.224 56.901 -0.677 RESID 121 (D): CB 42.731 42.731 40.826 1.905 RESID 121 (D): H 7.354 7.354 8.763 -1.409 RESID 122 (K): HA 3.575 3.575 4.484 -0.909 RESID 122 (K): C 175.510 175.510 176.716 -1.206 RESID 122 (K): CA 57.839 57.839 56.636 1.204 RESID 122 (K): CB 30.750 30.750 34.463 -3.713 RESID 123 (K): N 119.980 119.980 117.120 2.860 RESID 123 (K): HA 4.294 4.294 4.611 -0.317 RESID 123 (K): C 176.968 176.968 177.420 -0.452 RESID 123 (K): CA 55.904 55.904 56.366 -0.462 RESID 123 (K): CB 33.232 33.232 33.206 0.026 RESID 123 (K): H 7.799 7.799 8.386 -0.587 RESID 124 (Y): N 122.378 122.378 122.299 0.079 RESID 124 (Y): HA 3.895 3.895 4.145 -0.250 RESID 124 (Y): C 177.126 177.126 177.997 -0.871 RESID 124 (Y): CA 60.211 60.211 61.260 -1.049 RESID 124 (Y): CB 38.271 38.271 38.698 -0.427 RESID 124 (Y): H 8.536 8.536 8.305 0.231 RESID 125 (E): N 118.610 118.610 116.806 1.804 RESID 125 (E): HA 4.268 4.268 4.189 0.079 RESID 125 (E): C 177.387 177.387 178.057 -0.670 RESID 125 (E): CA 55.759 55.759 56.133 -0.374 RESID 125 (E): CB 27.321 27.321 28.972 -1.651 RESID 125 (E): H 8.385 8.385 8.425 -0.040 RESID 126 (S): N 115.949 115.949 116.363 -0.414 RESID 126 (S): HA 3.959 3.959 4.261 -0.302 RESID 126 (S): C 176.047 176.047 176.004 0.043 RESID 126 (S): CA 62.439 62.439 60.844 1.595 RESID 126 (S): CB 63.299 63.299 62.933 0.366 RESID 126 (S): H 7.823 7.823 7.594 0.229 RESID 127 (D): N 120.920 120.920 121.518 -0.598 RESID 127 (D): HA 4.407 4.407 4.279 0.128 RESID 127 (D): C 178.234 178.234 178.019 0.215 RESID 127 (D): CA 57.411 57.411 58.022 -0.611 RESID 127 (D): CB 39.716 39.716 40.702 -0.986 RESID 127 (D): H 8.683 8.683 7.738 0.945 RESID 128 (K): N 121.753 121.753 118.267 3.486 RESID 128 (K): HA 4.004 4.004 4.013 -0.009 RESID 128 (K): C 179.395 179.395 178.746 0.649 RESID 128 (K): CA 59.471 59.471 58.775 0.696 RESID 128 (K): CB 32.401 32.401 31.695 0.706 RESID 128 (K): H 7.771 7.771 8.223 -0.452 RESID 129 (C): N 120.109 120.109 120.270 -0.161 RESID 129 (C): HA 4.194 4.194 4.333 -0.139 RESID 129 (C): C 176.779 176.779 177.440 -0.661 RESID 129 (C): CA 59.790 59.790 61.956 -2.166 RESID 129 (C): CB 36.879 36.879 25.901 10.977 RESID 129 (C): H 7.973 7.973 7.796 0.177 RESID 130 (L): N 121.804 121.804 120.087 1.717 RESID 130 (L): HA 4.090 4.090 4.010 0.080 RESID 130 (L): C 179.373 179.373 178.958 0.415 RESID 130 (L): CA 57.368 57.368 58.356 -0.988 RESID 130 (L): CB 42.098 42.098 40.812 1.286 RESID 130 (L): H 8.666 8.666 8.656 0.010 RESID 131 (N): N 118.535 118.535 117.838 0.697 RESID 131 (N): HA 4.238 4.238 4.338 -0.100 RESID 131 (N): C 177.830 177.830 177.531 0.299 RESID 131 (N): CA 56.256 56.256 56.900 -0.644 RESID 131 (N): CB 37.817 37.817 38.359 -0.542 RESID 131 (N): H 8.438 8.438 8.038 0.400 RESID 132 (A): N 121.485 121.485 123.284 -1.799 RESID 132 (A): HA 4.219 4.219 4.212 0.007 RESID 132 (A): C 180.726 180.726 179.685 1.041 RESID 132 (A): CA 54.963 54.963 54.725 0.238 RESID 132 (A): CB 17.821 17.821 18.869 -1.048 RESID 132 (A): H 7.541 7.541 7.508 0.033 RESID 133 (I): N 120.979 120.979 118.743 2.236 RESID 133 (I): HA 3.931 3.931 3.740 0.191 RESID 133 (I): C 178.114 178.114 178.172 -0.058 RESID 133 (I): CA 63.353 63.353 63.992 -0.639 RESID 133 (I): CB 36.454 36.454 36.873 -0.419 RESID 133 (I): H 7.551 7.551 8.543 -0.992 RESID 134 (K): N 121.415 121.415 118.080 3.335 RESID 134 (K): HA 3.588 3.588 4.216 -0.628 RESID 134 (K): C 179.561 179.561 178.939 0.622 RESID 134 (K): CA 60.108 60.108 59.292 0.816 RESID 134 (K): CB 32.161 32.161 32.092 0.069 RESID 134 (K): H 8.414 8.414 8.292 0.122 RESID 135 (E): N 116.099 116.099 119.232 -3.133 RESID 135 (E): HA 3.929 3.929 4.271 -0.342 RESID 135 (E): C 178.239 178.239 178.806 -0.567 RESID 135 (E): CA 58.646 58.646 58.480 0.166 RESID 135 (E): CB 29.638 29.638 28.486 1.152 RESID 135 (E): H 7.473 7.473 7.974 -0.501 RESID 136 (K): N 119.805 119.805 119.976 -0.171 RESID 136 (K): HA 3.906 3.906 4.045 -0.139 RESID 136 (K): C 177.600 177.600 177.195 0.405 RESID 136 (K): CA 58.749 58.749 57.903 0.846 RESID 136 (K): CB 33.238 33.238 32.253 0.985 RESID 136 (K): H 7.540 7.540 7.761 -0.221 RESID 137 (Y): N 114.768 114.768 117.157 -2.389 RESID 137 (Y): HA 4.523 4.523 4.587 -0.064 RESID 137 (Y): C 174.690 174.690 174.364 0.326 RESID 137 (Y): CA 58.359 58.359 56.179 2.180 RESID 137 (Y): CB 38.328 38.328 37.410 0.918 RESID 137 (Y): H 7.488 7.488 7.403 0.085 RESID 138 (K): N 123.694 123.694 122.037 1.657 RESID 138 (K): HA 4.501 4.501 4.345 0.156 RESID 138 (K): CA 55.282 55.282 55.123 0.159 RESID 138 (K): CB 32.124 32.124 31.748 0.376 RESID 138 (K): H 7.217 7.217 7.161 0.056 RESID 139 (P): HA 4.452 4.452 4.425 0.027 RESID 139 (P): C 176.974 176.974 177.167 -0.193 RESID 139 (P): CA 63.189 63.189 62.915 0.274 RESID 139 (P): CB 32.251 32.251 31.090 1.161 RESID 140 (V): N 121.098 121.098 121.543 -0.445 RESID 140 (V): HA 4.102 4.102 4.244 -0.142 RESID 140 (V): C 176.207 176.207 175.471 0.736 RESID 140 (V): CA 62.356 62.356 61.499 0.857 RESID 140 (V): CB 33.256 33.256 30.621 2.635 RESID 140 (V): H 8.272 8.272 8.107 0.165 RESID 141 (V): N 124.167 124.167 121.893 2.274 RESID 141 (V): HA 4.122 4.122 4.048 0.074 RESID 141 (V): C 175.415 175.415 176.242 -0.827 RESID 141 (V): CA 61.731 61.731 62.832 -1.101 RESID 141 (V): CB 33.145 33.145 33.270 -0.125 RESID 141 (V): H 8.142 8.142 7.612 0.530 RESID 142 (D): N 126.737 126.737 127.558 -0.821 RESID 142 (D): HA 4.812 4.812 4.738 0.074 RESID 142 (D): CA 52.217 52.217 52.120 0.097 RESID 142 (D): CB 41.368 41.368 40.544 0.824 RESID 142 (D): H 8.419 8.419 8.245 0.174 RESID 143 (P): HA 4.411 4.411 4.408 0.003 RESID 143 (P): C 176.662 176.662 176.075 0.587 RESID 143 (P): CA 63.247 63.247 63.023 0.224 RESID 143 (P): CB 32.310 32.310 32.415 -0.105 RESID 144 (N): N 119.287 119.287 123.143 -3.856 RESID 144 (N): HA 4.947 4.947 4.644 0.303 RESID 144 (N): CA 51.633 51.633 51.573 0.060 RESID 144 (N): CB 38.859 38.859 38.151 0.708 RESID 144 (N): H 8.432 8.432 8.286 0.146 RESID 145 (P): HA 4.680 4.680 4.574 0.106 RESID 145 (P): CA 61.640 61.640 62.024 -0.384 RESID 145 (P): CB 30.918 30.918 31.113 -0.195 RESID 146 (P): HA 4.377 4.377 4.235 0.142 RESID 146 (P): C 175.876 175.876 175.983 -0.107 RESID 146 (P): CA 63.174 63.174 63.536 -0.362 RESID 146 (P): CB 31.939 31.939 31.447 0.492 N HA C CA CB H RESID 28 (V): -3.364 -0.301 1.206 -1.322 0.428 -0.523 RESID 29 (F): -3.569 0.049 0.854 -0.200 -1.448 0.331 RESID 30 (D): -0.643 0.261 ----- -0.235 0.094 0.679 RESID 31 (P): ----- -0.077 ----- -0.341 -0.503 ----- RESID 32 (P): ----- 0.003 0.304 0.426 -0.206 ----- RESID 33 (T): -3.494 -0.021 -0.283 0.362 0.668 0.075 RESID 34 (Q): -2.593 -0.018 -0.485 -0.765 0.886 -0.389 RESID 35 (Y): 7.202 0.558 0.636 -2.299 2.136 0.159 RESID 36 (G): 4.266 ----- 0.196 -0.108 ----- 0.321 RESID 37 (Y): 2.099 -0.377 1.115 3.537 -1.048 0.746 RESID 38 (D): 0.417 -0.042 0.401 -1.110 0.154 -0.117 RESID 39 (G): -2.899 ----- 0.361 0.695 ----- -0.874 RESID 40 (K): -2.990 -0.078 ----- 1.135 -0.769 0.144 RESID 41 (P): ----- -0.410 0.176 0.888 -0.854 ----- RESID 42 (L): 6.047 -0.214 -0.697 -0.343 1.018 0.170 RESID 43 (D): -1.544 -0.340 -1.104 0.204 -2.419 -0.153 RESID 44 (A): -2.093 -0.175 -0.139 0.851 -0.681 0.057 RESID 45 (S): -0.499 -0.034 0.503 0.084 -0.013 0.279 RESID 46 (F): 1.534 -0.143 0.688 0.512 0.472 0.234 RESID 47 (C): -2.705 0.075 0.409 -4.969 10.220 -0.114 RESID 48 (R): -0.390 -0.032 0.624 1.085 0.637 0.066 RESID 49 (T): -4.361 0.091 0.153 0.602 0.115 -0.270 RESID 50 (A): -0.419 -0.036 0.466 -0.487 -1.646 -0.280 RESID 51 (G): 3.326 ----- ----- 0.340 ----- 0.358 RESID 52 (S): ----- 0.162 0.357 -0.490 -0.562 ----- RESID 53 (R): 1.920 0.191 -1.215 -0.433 0.887 -0.330 RESID 54 (E): 0.082 -0.318 -0.150 1.319 -0.475 0.105 RESID 55 (K): 0.948 -0.205 0.312 1.083 -0.643 1.175 RESID 56 (D): 2.432 -0.328 -0.150 0.617 -0.767 -0.571 RESID 57 (C): 0.205 -0.429 -0.936 -0.372 8.127 0.453 RESID 58 (R): 1.525 -0.208 1.484 1.224 0.496 0.137 RESID 59 (K): 2.158 -0.160 0.848 1.293 -0.275 0.177 RESID 60 (D): 2.631 -0.114 0.900 0.736 -0.747 0.199 RESID 61 (V): 2.299 -0.466 0.411 1.320 -0.046 0.548 RESID 62 (Q): 1.347 -0.178 0.665 0.657 0.382 -0.643 RESID 63 (A): -0.770 -0.001 -0.231 0.117 -0.121 0.087 RESID 64 (C): 1.101 0.464 -2.483 -6.764 8.332 -0.228 RESID 65 (D): -1.638 -0.173 -0.237 0.300 -0.048 -0.532 RESID 66 (K): -1.591 -0.042 -0.590 -0.140 0.514 -0.457 RESID 67 (K): 3.924 -0.281 -0.751 0.998 1.148 0.101 RESID 68 (Y): -2.239 0.431 -0.112 -0.347 0.792 -0.121 RESID 69 (D): -0.551 0.066 1.460 -1.671 -1.869 0.010 RESID 70 (D): -3.553 0.002 0.257 -0.242 -0.561 -0.337 RESID 71 (Q): 1.763 0.088 -0.537 0.192 -0.331 0.398 RESID 72 (G): 3.135 ----- -0.041 1.018 ----- -0.023 RESID 73 (R): 1.949 -0.223 1.522 2.455 -1.001 -0.614 RESID 74 (E): 1.724 0.114 1.148 0.392 0.927 0.083 RESID 75 (T): -1.413 -0.165 -0.351 -0.107 0.682 -0.415 RESID 76 (A): -0.829 0.001 2.436 0.456 -0.106 0.100 RESID 77 (C): -0.918 0.369 -0.500 -2.298 10.207 0.678 RESID 78 (A): 4.108 -0.026 -0.418 0.521 1.180 -0.753 RESID 79 (K): -0.702 -0.353 0.717 1.837 0.527 0.335 RESID 80 (G): -3.553 ----- 0.445 -0.299 ----- 0.369 RESID 81 (I): 0.246 0.244 -0.696 -0.233 0.653 -0.621 RESID 82 (R): -0.604 0.041 -0.126 0.867 0.484 -0.601 RESID 83 (E): -1.855 -0.033 -0.091 0.822 0.905 -0.147 RESID 84 (K): 0.459 -0.057 -0.698 -0.193 0.838 -0.047 RESID 85 (Y): -2.224 0.057 -0.021 0.647 0.430 -0.521 RESID 86 (K): -0.092 -0.092 ----- -0.036 -0.505 -0.360 RESID 87 (P): ----- -0.336 -0.098 0.755 -0.472 ----- RESID 88 (A): 2.154 -0.028 0.424 0.100 1.756 0.086 RESID 89 (V): 1.498 -0.445 0.047 1.692 -1.384 0.243 RESID 90 (V): 4.968 -0.248 -0.136 -0.602 2.316 0.215 RESID 91 (Y): -0.765 -0.006 0.121 1.086 -0.419 1.034 RESID 92 (G): -1.290 ----- 0.728 0.179 ----- -0.147 RESID 93 (Y): 3.016 -0.391 -0.103 1.808 0.244 0.263 RESID 94 (D): -3.310 -0.269 -0.008 -0.405 -0.643 0.477 RESID 95 (G): -0.818 ----- 0.069 0.326 ----- 0.262 RESID 96 (K): 0.845 0.066 ----- 1.043 -1.418 -0.026 RESID 97 (P): ----- ----- 1.490 0.001 2.000 ----- RESID 98 (L): 2.116 -0.491 1.534 0.397 -3.833 1.033 RESID 99 (D): 3.848 -0.328 -0.850 0.852 -1.821 0.207 RESID 100 (L): 10.432 0.605 0.657 -2.900 -0.152 -0.505 RESID 101 (G): 2.134 ----- 1.438 0.027 ----- 0.933 RESID 102 (F): 4.522 -0.544 3.012 3.255 -1.045 0.260 RESID 103 (C): 3.057 -0.157 -3.751 -4.294 5.488 -0.559 RESID 104 (T): -2.404 -0.313 0.089 -0.205 0.341 -0.618 RESID 105 (L): -2.252 0.049 -0.616 -0.733 1.162 -0.805 RESID 106 (A): 1.015 0.049 0.688 0.147 -0.943 -0.370 RESID 107 (G): 0.981 ----- ----- 1.255 ----- 0.304 RESID 108 (I): ----- 0.446 ----- -0.331 0.361 ----- RESID 109 (R): ----- 0.683 3.509 0.310 1.562 ----- RESID 110 (E): 2.773 -0.408 -0.294 1.468 0.094 -0.217 RESID 111 (V): -3.533 -0.059 -0.168 -0.541 0.054 0.666 RESID 112 (D): 2.556 -0.025 -1.464 -0.291 -0.010 -0.304 RESID 113 (C): 0.679 -0.718 -1.686 -2.630 7.857 -0.128 RESID 114 (R): -1.285 -0.399 0.453 1.259 -0.033 0.136 RESID 115 (K): 3.680 -0.139 2.012 0.404 -0.065 0.412 RESID 116 (D): 3.415 -0.177 1.646 0.255 -1.216 0.170 RESID 117 (A): 0.996 -0.139 -0.508 -0.082 0.230 0.953 RESID 118 (Q): -0.395 -0.220 1.352 0.565 0.795 -0.830 RESID 119 (T): 0.198 -0.080 -0.447 1.033 0.545 -0.064 RESID 120 (C): -5.117 0.340 -0.177 -6.908 11.941 -0.341 RESID 121 (D): -3.547 0.327 ----- -0.677 1.905 -1.409 RESID 122 (K): ----- -0.909 -1.206 1.204 -3.713 ----- RESID 123 (K): 2.860 -0.317 -0.452 -0.462 0.026 -0.587 RESID 124 (Y): 0.079 -0.250 -0.871 -1.049 -0.427 0.231 RESID 125 (E): 1.804 0.079 -0.670 -0.374 -1.651 -0.040 RESID 126 (S): -0.414 -0.302 0.043 1.595 0.366 0.229 RESID 127 (D): -0.598 0.128 0.215 -0.611 -0.986 0.945 RESID 128 (K): 3.486 -0.009 0.649 0.696 0.706 -0.452 RESID 129 (C): -0.161 -0.139 -0.661 -2.166 10.977 0.177 RESID 130 (L): 1.717 0.080 0.415 -0.988 1.286 0.010 RESID 131 (N): 0.697 -0.100 0.299 -0.644 -0.542 0.400 RESID 132 (A): -1.799 0.007 1.041 0.238 -1.048 0.033 RESID 133 (I): 2.236 0.191 -0.058 -0.639 -0.419 -0.992 RESID 134 (K): 3.335 -0.628 0.622 0.816 0.069 0.122 RESID 135 (E): -3.133 -0.342 -0.567 0.166 1.152 -0.501 RESID 136 (K): -0.171 -0.139 0.405 0.846 0.985 -0.221 RESID 137 (Y): -2.389 -0.064 0.326 2.180 0.918 0.085 RESID 138 (K): 1.657 0.156 ----- 0.159 0.376 0.056 RESID 139 (P): ----- 0.027 -0.193 0.274 1.161 ----- RESID 140 (V): -0.445 -0.142 0.736 0.857 2.635 0.165 RESID 141 (V): 2.274 0.074 -0.827 -1.101 -0.125 0.530 RESID 142 (D): -0.821 0.074 ----- 0.097 0.824 0.174 RESID 143 (P): ----- 0.003 0.587 0.224 -0.105 ----- RESID 144 (N): -3.856 0.303 ----- 0.060 0.708 0.146 RESID 145 (P): ----- 0.106 ----- -0.384 -0.195 ----- RESID 146 (P): ----- 0.142 -0.107 -0.362 0.492 ----- DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 107 Average Difference: -0.360 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 128 Average Difference: 0.034 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 107 Average Difference: -0.164 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.480 ppm Count: 120 Average Difference: -0.015 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 2.716 ppm Count: 111 Average Difference: -0.685 +/- 2.641 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 107 Average Difference: -0.004 +/- 0.466 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 120.331 0.710 RESID 27 (D): HA 4.638 4.638 4.986 -0.348 RESID 27 (D): C 175.878 175.878 174.916 0.962 RESID 27 (D): CA 54.382 54.382 53.755 0.627 RESID 27 (D): CB 41.729 41.729 43.029 -1.300 RESID 27 (D): H 8.639 8.639 8.879 -0.240 RESID 28 (V): N 119.901 119.901 120.591 -0.690 RESID 28 (V): HA 4.033 4.033 4.318 -0.285 RESID 28 (V): C 175.521 175.521 174.574 0.947 RESID 28 (V): CA 62.216 62.216 61.483 0.733 RESID 28 (V): CB 33.003 33.003 31.846 1.157 RESID 28 (V): H 8.113 8.113 7.780 0.333 RESID 29 (F): N 123.707 123.707 120.710 2.997 RESID 29 (F): HA 4.656 4.656 4.659 -0.003 RESID 29 (F): C 174.874 174.874 175.530 -0.656 RESID 29 (F): CA 57.159 57.159 57.064 0.095 RESID 29 (F): CB 39.795 39.795 39.747 0.048 RESID 29 (F): H 8.255 8.255 7.999 0.256 RESID 30 (D): N 124.203 124.203 121.165 3.038 RESID 30 (D): HA 4.838 4.838 4.596 0.242 RESID 30 (D): CA 52.385 52.385 53.285 -0.900 RESID 30 (D): CB 40.801 40.801 41.420 -0.619 RESID 30 (D): H 8.226 8.226 8.430 -0.204 RESID 31 (P): HA 4.537 4.537 4.497 0.040 RESID 31 (P): CA 61.664 61.664 61.709 -0.045 RESID 31 (P): CB 30.826 30.826 31.783 -0.957 RESID 32 (P): HA 4.426 4.426 4.453 -0.027 RESID 32 (P): C 177.226 177.226 176.115 1.111 RESID 32 (P): CA 63.169 63.169 63.605 -0.436 RESID 32 (P): CB 31.948 31.948 31.937 0.011 RESID 33 (T): N 114.158 114.158 114.013 0.145 RESID 33 (T): HA 4.195 4.195 4.470 -0.275 RESID 33 (T): C 174.468 174.468 173.561 0.907 RESID 33 (T): CA 62.110 62.110 61.229 0.881 RESID 33 (T): CB 69.975 69.975 69.376 0.599 RESID 33 (T): H 8.096 8.096 7.329 0.767 RESID 34 (Q): N 122.411 122.411 124.934 -2.523 RESID 34 (Q): HA 4.263 4.263 4.262 0.001 RESID 34 (Q): C 175.445 175.445 174.331 1.114 RESID 34 (Q): CA 55.763 55.763 55.022 0.741 RESID 34 (Q): CB 29.691 29.691 28.482 1.209 RESID 34 (Q): H 8.278 8.278 8.121 0.157 RESID 35 (Y): N 121.048 121.048 118.731 2.317 RESID 35 (Y): HA 4.520 4.520 4.533 -0.013 RESID 35 (Y): C 176.314 176.314 175.324 0.990 RESID 35 (Y): CA 57.972 57.972 57.026 0.946 RESID 35 (Y): CB 38.936 38.936 39.933 -0.997 RESID 35 (Y): H 8.227 8.227 7.134 1.093 RESID 36 (G): N 109.711 109.711 106.022 3.689 RESID 36 (G): C 174.128 174.128 174.065 0.063 RESID 36 (G): CA 45.212 45.212 45.554 -0.342 RESID 36 (G): H 8.247 8.247 8.444 -0.197 RESID 37 (Y): N 120.302 120.302 116.007 4.295 RESID 37 (Y): HA 4.482 4.482 4.758 -0.276 RESID 37 (Y): C 175.864 175.864 174.686 1.178 RESID 37 (Y): CA 58.541 58.541 57.810 0.731 RESID 37 (Y): CB 38.715 38.715 39.427 -0.712 RESID 37 (Y): H 8.101 8.101 7.548 0.552 RESID 38 (D): N 121.883 121.883 118.827 3.056 RESID 38 (D): HA 4.486 4.486 4.385 0.101 RESID 38 (D): C 176.538 176.538 176.626 -0.088 RESID 38 (D): CA 54.223 54.223 54.379 -0.156 RESID 38 (D): CB 40.988 40.988 41.428 -0.440 RESID 38 (D): H 8.266 8.266 6.954 1.312 RESID 39 (G): N 107.705 107.705 108.086 -0.381 RESID 39 (G): C 173.822 173.822 173.967 -0.145 RESID 39 (G): CA 45.404 45.404 46.041 -0.637 RESID 39 (G): H 7.647 7.647 7.552 0.095 RESID 40 (K): N 121.621 121.621 119.223 2.398 RESID 40 (K): HA 4.575 4.575 4.760 -0.185 RESID 40 (K): CA 54.100 54.100 53.188 0.912 RESID 40 (K): CB 32.510 32.510 33.865 -1.355 RESID 40 (K): H 7.908 7.908 7.299 0.609 RESID 41 (P): HA 4.352 4.352 4.280 0.072 RESID 41 (P): C 176.806 176.806 176.091 0.715 RESID 41 (P): CA 62.758 62.758 65.422 -2.664 RESID 41 (P): CB 32.314 32.314 32.325 -0.011 RESID 42 (L): N 123.488 123.488 117.104 6.384 RESID 42 (L): HA 4.049 4.049 4.694 -0.645 RESID 42 (L): C 174.973 174.973 174.156 0.817 RESID 42 (L): CA 55.436 55.436 54.554 0.882 RESID 42 (L): CB 42.093 42.093 43.303 -1.210 RESID 42 (L): H 8.499 8.499 7.858 0.641 RESID 43 (D): N 123.354 123.354 124.245 -0.891 RESID 43 (D): HA 4.498 4.498 4.945 -0.447 RESID 43 (D): C 175.947 175.947 176.168 -0.221 RESID 43 (D): CA 52.858 52.858 53.229 -0.371 RESID 43 (D): CB 42.221 42.221 44.281 -2.060 RESID 43 (D): H 7.789 7.789 8.379 -0.590 RESID 44 (A): N 120.147 120.147 127.145 -6.998 RESID 44 (A): HA 3.986 3.986 4.278 -0.292 RESID 44 (A): C 179.476 179.476 179.254 0.222 RESID 44 (A): CA 55.163 55.163 54.029 1.134 RESID 44 (A): CB 18.387 18.387 19.057 -0.670 RESID 44 (A): H 8.561 8.561 8.743 -0.182 RESID 45 (S): N 115.037 115.037 116.241 -1.204 RESID 45 (S): HA 4.151 4.151 4.213 -0.062 RESID 45 (S): C 177.191 177.191 176.488 0.703 RESID 45 (S): CA 61.629 61.629 61.842 -0.213 RESID 45 (S): CB 62.804 62.804 63.090 -0.286 RESID 45 (S): H 8.466 8.466 9.225 -0.759 RESID 46 (F): N 125.030 125.030 124.020 1.010 RESID 46 (F): HA 4.231 4.231 4.365 -0.134 RESID 46 (F): C 176.850 176.850 175.959 0.891 RESID 46 (F): CA 60.806 60.806 60.708 0.098 RESID 46 (F): CB 39.881 39.881 39.156 0.725 RESID 46 (F): H 8.034 8.034 7.834 0.200 RESID 47 (C): N 113.943 113.943 116.949 -3.006 RESID 47 (C): HA 4.251 4.251 4.169 0.082 RESID 47 (C): C 176.449 176.449 176.255 0.194 RESID 47 (C): CA 53.600 53.600 59.365 -5.765 RESID 47 (C): CB 36.391 36.391 25.471 10.920 RESID 47 (C): H 7.691 7.691 7.985 -0.294 RESID 48 (R): N 119.958 119.958 119.610 0.348 RESID 48 (R): HA 4.080 4.080 4.466 -0.386 RESID 48 (R): C 177.904 177.904 177.655 0.249 RESID 48 (R): CA 58.907 58.907 58.394 0.513 RESID 48 (R): CB 30.171 30.171 30.061 0.111 RESID 48 (R): H 7.628 7.628 7.412 0.216 RESID 49 (T): N 106.445 106.445 109.280 -2.835 RESID 49 (T): HA 4.385 4.385 4.291 0.094 RESID 49 (T): C 174.758 174.758 174.577 0.181 RESID 49 (T): CA 61.573 61.573 63.041 -1.468 RESID 49 (T): CB 68.794 68.794 69.124 -0.330 RESID 49 (T): H 7.307 7.307 7.448 -0.141 RESID 50 (A): N 122.242 122.242 123.441 -1.199 RESID 50 (A): HA 4.404 4.404 4.313 0.091 RESID 50 (A): C 178.554 178.554 178.789 -0.235 RESID 50 (A): CA 52.381 52.381 52.756 -0.375 RESID 50 (A): CB 18.395 18.395 20.029 -1.634 RESID 50 (A): H 7.401 7.401 7.548 -0.147 RESID 51 (G): N 110.604 110.604 106.872 3.732 RESID 51 (G): CA 47.022 47.022 46.442 0.580 RESID 51 (G): H 8.285 8.285 8.089 0.196 RESID 52 (S): HA 4.382 4.382 4.244 0.138 RESID 52 (S): C 175.774 175.774 175.991 -0.217 RESID 52 (S): CA 60.803 60.803 60.745 0.058 RESID 52 (S): CB 62.827 62.827 63.280 -0.453 RESID 53 (R): N 119.682 119.682 120.062 -0.380 RESID 53 (R): HA 4.880 4.880 4.475 0.405 RESID 53 (R): C 175.796 175.796 177.211 -1.415 RESID 53 (R): CA 55.738 55.738 55.289 0.449 RESID 53 (R): CB 30.237 30.237 28.442 1.795 RESID 53 (R): H 7.894 7.894 8.528 -0.634 RESID 54 (E): N 122.318 122.318 121.374 0.944 RESID 54 (E): HA 3.595 3.595 4.060 -0.465 RESID 54 (E): C 177.523 177.523 177.730 -0.207 RESID 54 (E): CA 61.223 61.223 60.107 1.116 RESID 54 (E): CB 28.937 28.937 29.529 -0.592 RESID 54 (E): H 7.730 7.730 7.686 0.044 RESID 55 (K): N 118.377 118.377 117.759 0.618 RESID 55 (K): HA 3.828 3.828 4.043 -0.215 RESID 55 (K): C 179.205 179.205 178.634 0.571 RESID 55 (K): CA 60.427 60.427 59.336 1.091 RESID 55 (K): CB 31.601 31.601 32.150 -0.549 RESID 55 (K): H 8.659 8.659 8.136 0.523 RESID 56 (D): N 121.614 121.614 118.695 2.919 RESID 56 (D): HA 4.311 4.311 4.650 -0.339 RESID 56 (D): C 177.393 177.393 177.783 -0.390 RESID 56 (D): CA 57.316 57.316 56.388 0.928 RESID 56 (D): CB 40.423 40.423 41.268 -0.845 RESID 56 (D): H 7.646 7.646 7.912 -0.266 RESID 57 (C): N 120.345 120.345 120.037 0.308 RESID 57 (C): HA 3.601 3.601 3.495 0.106 RESID 57 (C): C 175.772 175.772 176.377 -0.605 RESID 57 (C): CA 60.197 60.197 61.599 -1.402 RESID 57 (C): CB 33.966 33.966 26.076 7.890 RESID 57 (C): H 8.042 8.042 8.306 -0.264 RESID 58 (R): N 120.293 120.293 118.860 1.433 RESID 58 (R): HA 3.676 3.676 3.990 -0.314 RESID 58 (R): C 179.633 179.633 178.548 1.085 RESID 58 (R): CA 60.386 60.386 59.169 1.217 RESID 58 (R): CB 29.841 29.841 29.419 0.422 RESID 58 (R): H 8.531 8.531 7.852 0.679 RESID 59 (K): N 121.166 121.166 119.622 1.544 RESID 59 (K): HA 4.036 4.036 4.142 -0.106 RESID 59 (K): C 179.220 179.220 178.602 0.618 RESID 59 (K): CA 59.530 59.530 58.731 0.799 RESID 59 (K): CB 32.110 32.110 31.992 0.118 RESID 59 (K): H 7.633 7.633 7.604 0.029 RESID 60 (D): N 122.166 122.166 119.903 2.263 RESID 60 (D): HA 4.431 4.431 4.418 0.013 RESID 60 (D): C 179.709 179.709 178.070 1.639 RESID 60 (D): CA 57.703 57.703 56.649 1.054 RESID 60 (D): CB 40.672 40.672 40.773 -0.101 RESID 60 (D): H 8.221 8.221 7.958 0.263 RESID 61 (V): N 121.312 121.312 117.659 3.653 RESID 61 (V): HA 3.401 3.401 3.699 -0.298 RESID 61 (V): C 178.339 178.339 178.151 0.188 RESID 61 (V): CA 67.133 67.133 65.373 1.760 RESID 61 (V): CB 31.657 31.657 31.908 -0.251 RESID 61 (V): H 8.916 8.916 7.839 1.077 RESID 62 (Q): N 119.166 119.166 119.278 -0.112 RESID 62 (Q): HA 3.942 3.942 4.032 -0.090 RESID 62 (Q): C 177.293 177.293 177.942 -0.649 RESID 62 (Q): CA 58.280 58.280 58.575 -0.295 RESID 62 (Q): CB 28.371 28.371 28.677 -0.306 RESID 62 (Q): H 7.697 7.697 7.613 0.084 RESID 63 (A): N 118.964 118.964 119.822 -0.858 RESID 63 (A): HA 4.242 4.242 4.310 -0.068 RESID 63 (A): C 177.221 177.221 177.497 -0.276 RESID 63 (A): CA 53.137 53.137 52.636 0.501 RESID 63 (A): CB 18.897 18.897 18.839 0.058 RESID 63 (A): H 7.508 7.508 7.749 -0.241 RESID 64 (C): N 119.081 119.081 119.370 -0.289 RESID 64 (C): HA 4.953 4.953 4.786 0.167 RESID 64 (C): C 172.052 172.052 174.719 -2.667 RESID 64 (C): CA 51.880 51.880 58.156 -6.276 RESID 64 (C): CB 34.328 34.328 27.064 7.264 RESID 64 (C): H 7.354 7.354 7.610 -0.256 RESID 65 (D): N 124.167 124.167 123.390 0.777 RESID 65 (D): HA 4.325 4.325 4.423 -0.098 RESID 65 (D): C 176.496 176.496 177.124 -0.628 RESID 65 (D): CA 56.724 56.724 56.634 0.090 RESID 65 (D): CB 41.313 41.313 41.325 -0.012 RESID 65 (D): H 8.142 8.142 8.483 -0.341 RESID 66 (K): N 118.844 118.844 119.427 -0.583 RESID 66 (K): HA 4.524 4.524 4.043 0.481 RESID 66 (K): C 175.586 175.586 177.523 -1.937 RESID 66 (K): CA 55.275 55.275 58.148 -2.873 RESID 66 (K): CB 32.598 32.598 32.424 0.174 RESID 66 (K): H 7.858 7.858 8.599 -0.741 RESID 67 (K): N 126.081 126.081 115.271 10.810 RESID 67 (K): HA 3.915 3.915 3.813 0.102 RESID 67 (K): C 174.665 174.665 175.842 -1.177 RESID 67 (K): CA 57.827 57.827 58.721 -0.895 RESID 67 (K): CB 34.059 34.059 31.695 2.365 RESID 67 (K): H 8.790 8.790 8.121 0.669 RESID 68 (Y): N 114.138 114.138 116.911 -2.773 RESID 68 (Y): HA 5.259 5.259 4.687 0.572 RESID 68 (Y): C 175.767 175.767 175.383 0.384 RESID 68 (Y): CA 55.880 55.880 57.959 -2.079 RESID 68 (Y): CB 42.363 42.363 41.733 0.630 RESID 68 (Y): H 7.294 7.294 8.171 -0.877 RESID 69 (D): N 121.807 121.807 121.800 0.007 RESID 69 (D): HA 4.640 4.640 4.694 -0.054 RESID 69 (D): C 177.812 177.812 177.355 0.457 RESID 69 (D): CA 52.110 52.110 53.881 -1.771 RESID 69 (D): CB 41.440 41.440 43.719 -2.279 RESID 69 (D): H 8.995 8.995 8.948 0.047 RESID 70 (D): N 116.686 116.686 122.780 -6.094 RESID 70 (D): HA 4.424 4.424 4.363 0.061 RESID 70 (D): C 177.054 177.054 176.831 0.223 RESID 70 (D): CA 56.381 56.381 56.465 -0.084 RESID 70 (D): CB 40.248 40.248 40.994 -0.746 RESID 70 (D): H 8.369 8.369 8.824 -0.455 RESID 71 (Q): N 117.949 117.949 116.246 1.703 RESID 71 (Q): HA 4.456 4.456 4.323 0.133 RESID 71 (Q): C 176.273 176.273 176.519 -0.246 RESID 71 (Q): CA 55.367 55.367 56.015 -0.648 RESID 71 (Q): CB 29.330 29.330 29.429 -0.099 RESID 71 (Q): H 8.274 8.274 8.592 -0.318 RESID 72 (G): N 108.369 108.369 107.931 0.438 RESID 72 (G): C 174.145 174.145 174.225 -0.080 RESID 72 (G): CA 45.823 45.823 45.127 0.697 RESID 72 (G): H 8.174 8.174 8.277 -0.103 RESID 73 (R): N 121.554 121.554 119.279 2.275 RESID 73 (R): HA 4.485 4.485 4.642 -0.157 RESID 73 (R): C 176.855 176.855 175.261 1.594 RESID 73 (R): CA 55.289 55.289 53.851 1.438 RESID 73 (R): CB 30.558 30.558 31.803 -1.245 RESID 73 (R): H 8.462 8.462 7.859 0.603 RESID 74 (E): N 122.784 122.784 120.518 2.266 RESID 74 (E): HA 4.483 4.483 4.504 -0.021 RESID 74 (E): C 178.098 178.098 176.470 1.628 RESID 74 (E): CA 57.184 57.184 55.989 1.195 RESID 74 (E): CB 30.777 30.777 30.082 0.695 RESID 74 (E): H 8.703 8.703 8.588 0.115 RESID 75 (T): N 114.563 114.563 113.590 0.973 RESID 75 (T): HA 4.212 4.212 4.461 -0.249 RESID 75 (T): C 175.170 175.170 175.862 -0.692 RESID 75 (T): CA 60.589 60.589 60.229 0.360 RESID 75 (T): CB 70.952 70.952 70.396 0.556 RESID 75 (T): H 7.717 7.717 8.083 -0.366 RESID 76 (A): N 122.097 122.097 122.645 -0.548 RESID 76 (A): HA 4.038 4.038 4.046 -0.008 RESID 76 (A): C 181.906 181.906 179.741 2.165 RESID 76 (A): CA 55.654 55.654 55.094 0.560 RESID 76 (A): CB 17.993 17.993 17.715 0.278 RESID 76 (A): H 8.734 8.734 8.587 0.147 RESID 77 (C): N 115.347 115.347 117.957 -2.610 RESID 77 (C): HA 4.480 4.480 4.254 0.226 RESID 77 (C): C 176.299 176.299 176.914 -0.615 RESID 77 (C): CA 57.701 57.701 60.669 -2.968 RESID 77 (C): CB 35.631 35.631 26.090 9.541 RESID 77 (C): H 9.073 9.073 8.231 0.842 RESID 78 (A): N 128.517 128.517 122.853 5.664 RESID 78 (A): HA 3.855 3.855 3.780 0.075 RESID 78 (A): C 178.736 178.736 179.179 -0.443 RESID 78 (A): CA 55.633 55.633 54.979 0.654 RESID 78 (A): CB 19.191 19.191 17.776 1.415 RESID 78 (A): H 7.174 7.174 8.201 -1.027 RESID 79 (K): N 118.706 118.706 119.019 -0.313 RESID 79 (K): HA 3.803 3.803 4.176 -0.373 RESID 79 (K): C 179.611 179.611 178.781 0.830 RESID 79 (K): CA 59.725 59.725 58.829 0.896 RESID 79 (K): CB 32.653 32.653 32.560 0.093 RESID 79 (K): H 8.313 8.313 8.221 0.092 RESID 80 (G): N 104.822 104.822 107.654 -2.832 RESID 80 (G): C 176.504 176.504 176.107 0.397 RESID 80 (G): CA 46.839 46.839 47.127 -0.288 RESID 80 (G): H 8.175 8.175 7.773 0.402 RESID 81 (I): N 123.697 123.697 123.223 0.474 RESID 81 (I): HA 3.795 3.795 3.910 -0.115 RESID 81 (I): C 177.334 177.334 178.240 -0.906 RESID 81 (I): CA 65.281 65.281 64.539 0.742 RESID 81 (I): CB 38.335 38.335 37.745 0.590 RESID 81 (I): H 7.590 7.590 7.606 -0.016 RESID 82 (R): N 118.161 118.161 119.674 -1.513 RESID 82 (R): HA 3.935 3.935 3.914 0.021 RESID 82 (R): C 178.662 178.662 178.509 0.153 RESID 82 (R): CA 59.702 59.702 59.940 -0.238 RESID 82 (R): CB 29.899 29.899 30.075 -0.176 RESID 82 (R): H 7.569 7.569 7.663 -0.094 RESID 83 (E): N 115.085 115.085 118.121 -3.036 RESID 83 (E): HA 4.031 4.031 3.749 0.282 RESID 83 (E): C 178.224 178.224 179.390 -1.166 RESID 83 (E): CA 58.304 58.304 58.788 -0.484 RESID 83 (E): CB 30.031 30.031 29.431 0.600 RESID 83 (E): H 7.786 7.786 8.018 -0.232 RESID 84 (K): N 119.183 119.183 120.723 -1.540 RESID 84 (K): HA 3.830 3.830 4.003 -0.173 RESID 84 (K): C 177.933 177.933 179.104 -1.171 RESID 84 (K): CA 59.043 59.043 59.275 -0.232 RESID 84 (K): CB 33.650 33.650 33.075 0.575 RESID 84 (K): H 7.968 7.968 8.128 -0.160 RESID 85 (Y): N 113.663 113.663 116.147 -2.484 RESID 85 (Y): HA 4.703 4.703 4.568 0.135 RESID 85 (Y): C 174.729 174.729 174.663 0.066 RESID 85 (Y): CA 57.202 57.202 57.114 0.088 RESID 85 (Y): CB 37.902 37.902 37.390 0.512 RESID 85 (Y): H 7.562 7.562 8.274 -0.713 RESID 86 (K): N 121.862 121.862 122.474 -0.612 RESID 86 (K): HA 4.512 4.512 4.443 0.069 RESID 86 (K): CA 54.942 54.942 55.569 -0.627 RESID 86 (K): CB 32.102 32.102 32.058 0.044 RESID 86 (K): H 7.222 7.222 7.233 -0.011 RESID 87 (P): HA 4.323 4.323 4.501 -0.178 RESID 87 (P): C 176.576 176.576 176.103 0.473 RESID 87 (P): CA 63.020 63.020 62.645 0.374 RESID 87 (P): CB 32.240 32.240 32.477 -0.237 RESID 88 (A): N 125.029 125.029 123.854 1.175 RESID 88 (A): HA 4.254 4.254 4.366 -0.112 RESID 88 (A): C 177.301 177.301 176.451 0.850 RESID 88 (A): CA 52.281 52.281 51.999 0.282 RESID 88 (A): CB 19.202 19.202 17.688 1.514 RESID 88 (A): H 8.329 8.329 8.275 0.054 RESID 89 (V): N 121.843 121.843 120.703 1.140 RESID 89 (V): HA 3.944 3.944 4.402 -0.458 RESID 89 (V): C 174.791 174.791 174.572 0.219 RESID 89 (V): CA 61.981 61.981 60.382 1.599 RESID 89 (V): CB 33.485 33.485 35.249 -1.764 RESID 89 (V): H 8.075 8.075 7.876 0.199 RESID 90 (V): N 125.399 125.399 117.988 7.411 RESID 90 (V): HA 4.138 4.138 4.366 -0.228 RESID 90 (V): C 174.340 174.340 174.773 -0.433 RESID 90 (V): CA 61.162 61.162 61.464 -0.302 RESID 90 (V): CB 33.866 33.866 30.529 3.337 RESID 90 (V): H 8.229 8.229 8.202 0.027 RESID 91 (Y): N 124.848 124.848 127.967 -3.119 RESID 91 (Y): HA 4.771 4.771 4.604 0.167 RESID 91 (Y): C 176.658 176.658 176.043 0.615 RESID 91 (Y): CA 58.084 58.084 58.284 -0.200 RESID 91 (Y): CB 41.535 41.535 40.373 1.162 RESID 91 (Y): H 9.145 9.145 8.060 1.085 RESID 92 (G): N 106.185 106.185 108.507 -2.322 RESID 92 (G): C 175.681 175.681 175.198 0.483 RESID 92 (G): CA 43.975 43.975 43.867 0.108 RESID 92 (G): H 8.730 8.730 8.738 -0.008 RESID 93 (Y): N 121.815 121.815 118.336 3.479 RESID 93 (Y): HA 3.975 3.975 4.359 -0.384 RESID 93 (Y): C 176.035 176.035 176.168 -0.133 RESID 93 (Y): CA 61.046 61.046 59.427 1.619 RESID 93 (Y): CB 38.425 38.425 38.155 0.270 RESID 93 (Y): H 8.711 8.711 8.800 -0.089 RESID 94 (D): N 115.507 115.507 119.008 -3.501 RESID 94 (D): HA 4.288 4.288 4.298 -0.010 RESID 94 (D): C 177.063 177.063 177.433 -0.370 RESID 94 (D): CA 53.011 53.011 53.601 -0.590 RESID 94 (D): CB 40.167 40.167 40.781 -0.614 RESID 94 (D): H 8.010 8.010 7.754 0.256 RESID 95 (G): N 107.196 107.196 107.729 -0.533 RESID 95 (G): C 173.936 173.936 173.198 0.738 RESID 95 (G): CA 45.392 45.392 45.192 0.200 RESID 95 (G): H 7.986 7.986 8.060 -0.074 RESID 96 (K): N 121.258 121.258 119.336 1.922 RESID 96 (K): HA 4.784 4.784 5.013 -0.229 RESID 96 (K): CA 54.114 54.114 52.658 1.456 RESID 96 (K): CB 31.762 31.762 33.264 -1.502 RESID 96 (K): H 7.877 7.877 7.425 0.452 RESID 97 (P): C 177.170 177.170 175.973 1.197 RESID 97 (P): CA 63.137 63.137 62.582 0.555 RESID 97 (P): CB 32.240 32.240 31.289 0.951 RESID 98 (L): N 123.503 123.503 121.818 1.685 RESID 98 (L): HA 4.360 4.360 4.775 -0.415 RESID 98 (L): C 176.354 176.354 175.175 1.179 RESID 98 (L): CA 53.927 53.927 52.940 0.987 RESID 98 (L): CB 42.272 42.272 45.072 -2.800 RESID 98 (L): H 8.850 8.850 7.791 1.059 RESID 99 (D): N 122.212 122.212 121.077 1.135 RESID 99 (D): HA 4.597 4.597 4.782 -0.185 RESID 99 (D): C 175.819 175.819 176.323 -0.504 RESID 99 (D): CA 53.856 53.856 54.147 -0.291 RESID 99 (D): CB 40.989 40.989 41.246 -0.257 RESID 99 (D): H 8.517 8.517 8.524 -0.007 RESID 100 (L): N 125.874 125.874 122.798 3.076 RESID 100 (L): HA 4.366 4.366 3.987 0.379 RESID 100 (L): C 178.426 178.426 177.490 0.936 RESID 100 (L): CA 53.631 53.631 54.766 -1.135 RESID 100 (L): CB 40.676 40.676 39.617 1.058 RESID 100 (L): H 8.281 8.281 8.738 -0.457 RESID 101 (G): N 110.604 110.604 109.617 0.987 RESID 101 (G): C 176.936 176.936 175.133 1.803 RESID 101 (G): CA 47.827 47.827 47.161 0.666 RESID 101 (G): H 8.914 8.914 8.559 0.355 RESID 102 (F): N 117.639 117.639 118.848 -1.209 RESID 102 (F): HA 4.381 4.381 4.824 -0.443 RESID 102 (F): C 177.878 177.878 174.408 3.470 RESID 102 (F): CA 59.139 59.139 56.608 2.531 RESID 102 (F): CB 36.935 36.935 39.321 -2.386 RESID 102 (F): H 7.992 7.992 8.368 -0.376 RESID 103 (C): N 121.136 121.136 117.470 3.666 RESID 103 (C): HA 4.385 4.385 4.555 -0.170 RESID 103 (C): C 172.780 172.780 176.238 -3.458 RESID 103 (C): CA 53.696 53.696 58.215 -4.519 RESID 103 (C): CB 34.237 34.237 28.821 5.416 RESID 103 (C): H 7.362 7.362 7.740 -0.378 RESID 104 (T): N 114.773 114.773 115.391 -0.618 RESID 104 (T): HA 3.984 3.984 4.233 -0.249 RESID 104 (T): C 176.624 176.624 175.386 1.238 RESID 104 (T): CA 65.180 65.180 64.775 0.405 RESID 104 (T): CB 69.062 69.062 68.985 0.077 RESID 104 (T): H 7.864 7.864 7.915 -0.051 RESID 105 (L): N 119.785 119.785 115.901 3.884 RESID 105 (L): HA 4.331 4.331 4.697 -0.366 RESID 105 (L): C 177.208 177.208 175.599 1.609 RESID 105 (L): CA 55.453 55.453 54.374 1.079 RESID 105 (L): CB 41.293 41.293 40.482 0.811 RESID 105 (L): H 7.238 7.238 7.782 -0.544 RESID 106 (A): N 119.309 119.309 121.520 -2.211 RESID 106 (A): HA 4.527 4.527 4.488 0.039 RESID 106 (A): C 178.769 178.769 176.694 2.075 RESID 106 (A): CA 52.049 52.049 51.840 0.208 RESID 106 (A): CB 18.820 18.820 21.093 -2.273 RESID 106 (A): H 7.432 7.432 7.249 0.183 RESID 107 (G): N 109.793 109.793 110.044 -0.251 RESID 107 (G): CA 47.119 47.119 46.530 0.589 RESID 107 (G): H 7.918 7.918 8.571 -0.653 RESID 108 (I): HA 4.266 4.266 3.841 0.424 RESID 108 (I): CA 63.263 63.263 63.529 -0.266 RESID 108 (I): CB 38.261 38.261 38.150 0.111 RESID 109 (R): HA 4.755 4.755 4.420 0.335 RESID 109 (R): C 181.344 181.344 176.927 4.417 RESID 109 (R): CA 55.939 55.939 56.864 -0.925 RESID 109 (R): CB 30.283 30.283 30.034 0.249 RESID 110 (E): N 122.944 122.944 120.644 2.300 RESID 110 (E): HA 3.617 3.617 4.230 -0.613 RESID 110 (E): C 177.797 177.797 178.242 -0.445 RESID 110 (E): CA 60.728 60.728 59.058 1.670 RESID 110 (E): CB 28.871 28.871 30.184 -1.313 RESID 110 (E): H 8.003 8.003 7.624 0.379 RESID 111 (V): N 117.101 117.101 118.137 -1.036 RESID 111 (V): HA 3.511 3.511 3.767 -0.256 RESID 111 (V): C 177.710 177.710 178.490 -0.780 RESID 111 (V): CA 66.430 66.430 66.224 0.206 RESID 111 (V): CB 31.213 31.213 31.279 -0.066 RESID 111 (V): H 8.106 8.106 7.437 0.669 RESID 112 (D): N 122.242 122.242 118.456 3.786 RESID 112 (D): HA 4.304 4.304 4.427 -0.123 RESID 112 (D): C 176.912 176.912 177.788 -0.876 RESID 112 (D): CA 57.417 57.417 57.300 0.117 RESID 112 (D): CB 40.476 40.476 40.566 -0.090 RESID 112 (D): H 7.401 7.401 8.377 -0.976 RESID 113 (C): N 120.819 120.819 118.429 2.390 RESID 113 (C): HA 3.309 3.309 4.221 -0.912 RESID 113 (C): C 175.270 175.270 177.200 -1.930 RESID 113 (C): CA 59.759 59.759 61.507 -1.748 RESID 113 (C): CB 33.835 33.835 26.720 7.115 RESID 113 (C): H 7.785 7.785 7.533 0.252 RESID 114 (R): N 118.654 118.654 118.256 0.398 RESID 114 (R): HA 3.641 3.641 4.119 -0.478 RESID 114 (R): C 179.018 179.018 178.724 0.294 RESID 114 (R): CA 60.193 60.193 59.203 0.990 RESID 114 (R): CB 29.713 29.713 30.151 -0.438 RESID 114 (R): H 8.142 8.142 7.921 0.221 RESID 115 (K): N 120.964 120.964 118.824 2.140 RESID 115 (K): HA 4.030 4.030 4.193 -0.163 RESID 115 (K): C 180.092 180.092 178.072 2.020 RESID 115 (K): CA 59.568 59.568 58.845 0.723 RESID 115 (K): CB 32.221 32.221 32.427 -0.206 RESID 115 (K): H 7.936 7.936 7.616 0.320 RESID 116 (D): N 121.690 121.690 118.955 2.735 RESID 116 (D): HA 4.513 4.513 4.600 -0.087 RESID 116 (D): C 179.419 179.419 178.267 1.152 RESID 116 (D): CA 57.237 57.237 57.348 -0.111 RESID 116 (D): CB 40.648 40.648 41.114 -0.466 RESID 116 (D): H 8.558 8.558 8.083 0.475 RESID 117 (A): N 122.784 122.784 122.135 0.649 RESID 117 (A): HA 4.023 4.023 4.111 -0.088 RESID 117 (A): C 178.789 178.789 179.543 -0.754 RESID 117 (A): CA 55.051 55.051 55.130 -0.079 RESID 117 (A): CB 19.175 19.175 18.640 0.535 RESID 117 (A): H 8.703 8.703 7.731 0.972 RESID 118 (Q): N 115.510 115.510 116.136 -0.626 RESID 118 (Q): HA 3.944 3.944 4.215 -0.271 RESID 118 (Q): C 178.745 178.745 177.531 1.214 RESID 118 (Q): CA 58.482 58.482 57.878 0.604 RESID 118 (Q): CB 28.397 28.397 28.330 0.067 RESID 118 (Q): H 7.664 7.664 8.691 -1.027 RESID 119 (T): N 110.110 110.110 108.234 1.876 RESID 119 (T): HA 4.237 4.237 4.530 -0.293 RESID 119 (T): C 175.861 175.861 174.886 0.975 RESID 119 (T): CA 64.604 64.604 62.687 1.917 RESID 119 (T): CB 69.716 69.716 69.771 -0.055 RESID 119 (T): H 7.726 7.726 7.811 -0.085 RESID 120 (C): N 118.523 118.523 120.932 -2.409 RESID 120 (C): HA 4.733 4.733 4.381 0.352 RESID 120 (C): C 175.165 175.165 175.514 -0.349 RESID 120 (C): CA 52.973 52.973 60.737 -7.764 RESID 120 (C): CB 36.731 36.731 26.431 10.300 RESID 120 (C): H 7.756 7.756 7.781 -0.025 RESID 121 (D): N 119.081 119.081 120.894 -1.813 RESID 121 (D): HA 4.678 4.678 4.571 0.107 RESID 121 (D): CA 56.224 56.224 56.936 -0.712 RESID 121 (D): CB 42.731 42.731 40.734 1.996 RESID 121 (D): H 7.354 7.354 8.638 -1.284 RESID 122 (K): HA 3.575 3.575 4.477 -0.902 RESID 122 (K): C 175.510 175.510 176.960 -1.450 RESID 122 (K): CA 57.839 57.839 57.103 0.736 RESID 122 (K): CB 30.750 30.750 33.932 -3.182 RESID 123 (K): N 119.980 119.980 118.764 1.216 RESID 123 (K): HA 4.294 4.294 4.431 -0.137 RESID 123 (K): C 176.968 176.968 179.176 -2.208 RESID 123 (K): CA 55.904 55.904 57.092 -1.188 RESID 123 (K): CB 33.232 33.232 33.756 -0.524 RESID 123 (K): H 7.799 7.799 8.082 -0.283 RESID 124 (Y): N 122.378 122.378 122.086 0.292 RESID 124 (Y): HA 3.895 3.895 4.305 -0.410 RESID 124 (Y): C 177.126 177.126 176.803 0.323 RESID 124 (Y): CA 60.211 60.211 60.324 -0.113 RESID 124 (Y): CB 38.271 38.271 38.901 -0.630 RESID 124 (Y): H 8.536 8.536 8.434 0.102 RESID 125 (E): N 118.610 118.610 116.722 1.888 RESID 125 (E): HA 4.268 4.268 4.489 -0.221 RESID 125 (E): C 177.387 177.387 176.312 1.075 RESID 125 (E): CA 55.759 55.759 55.722 0.037 RESID 125 (E): CB 27.321 27.321 29.490 -2.169 RESID 125 (E): H 8.385 8.385 8.772 -0.387 RESID 126 (S): N 115.949 115.949 116.952 -1.003 RESID 126 (S): HA 3.959 3.959 4.167 -0.208 RESID 126 (S): C 176.047 176.047 175.845 0.202 RESID 126 (S): CA 62.439 62.439 62.281 0.158 RESID 126 (S): CB 63.299 63.299 63.313 -0.014 RESID 126 (S): H 7.823 7.823 7.702 0.121 RESID 127 (D): N 120.920 120.920 120.476 0.444 RESID 127 (D): HA 4.407 4.407 4.359 0.048 RESID 127 (D): C 178.234 178.234 178.200 0.034 RESID 127 (D): CA 57.411 57.411 57.462 -0.051 RESID 127 (D): CB 39.716 39.716 40.686 -0.970 RESID 127 (D): H 8.683 8.683 8.685 -0.002 RESID 128 (K): N 121.753 121.753 119.314 2.439 RESID 128 (K): HA 4.004 4.004 3.943 0.061 RESID 128 (K): C 179.395 179.395 178.859 0.536 RESID 128 (K): CA 59.471 59.471 59.088 0.383 RESID 128 (K): CB 32.401 32.401 31.862 0.539 RESID 128 (K): H 7.771 7.771 8.158 -0.387 RESID 129 (C): N 120.109 120.109 120.169 -0.060 RESID 129 (C): HA 4.194 4.194 4.249 -0.055 RESID 129 (C): C 176.779 176.779 176.992 -0.213 RESID 129 (C): CA 59.790 59.790 62.039 -2.249 RESID 129 (C): CB 36.879 36.879 25.922 10.957 RESID 129 (C): H 7.973 7.973 8.435 -0.462 RESID 130 (L): N 121.804 121.804 121.893 -0.089 RESID 130 (L): HA 4.090 4.090 3.988 0.102 RESID 130 (L): C 179.373 179.373 178.946 0.427 RESID 130 (L): CA 57.368 57.368 58.272 -0.904 RESID 130 (L): CB 42.098 42.098 41.198 0.900 RESID 130 (L): H 8.666 8.666 8.067 0.599 RESID 131 (N): N 118.535 118.535 116.922 1.613 RESID 131 (N): HA 4.238 4.238 4.358 -0.120 RESID 131 (N): C 177.830 177.830 177.447 0.383 RESID 131 (N): CA 56.256 56.256 56.588 -0.332 RESID 131 (N): CB 37.817 37.817 38.555 -0.738 RESID 131 (N): H 8.438 8.438 8.510 -0.072 RESID 132 (A): N 121.485 121.485 122.642 -1.157 RESID 132 (A): HA 4.219 4.219 4.224 -0.005 RESID 132 (A): C 180.726 180.726 179.496 1.230 RESID 132 (A): CA 54.963 54.963 54.683 0.280 RESID 132 (A): CB 17.821 17.821 18.799 -0.978 RESID 132 (A): H 7.541 7.541 7.580 -0.039 RESID 133 (I): N 120.979 120.979 118.686 2.293 RESID 133 (I): HA 3.931 3.931 4.003 -0.072 RESID 133 (I): C 178.114 178.114 177.663 0.451 RESID 133 (I): CA 63.353 63.353 63.157 0.196 RESID 133 (I): CB 36.454 36.454 37.348 -0.894 RESID 133 (I): H 7.551 7.551 8.299 -0.748 RESID 134 (K): N 121.415 121.415 119.965 1.450 RESID 134 (K): HA 3.588 3.588 4.218 -0.630 RESID 134 (K): C 179.561 179.561 177.944 1.617 RESID 134 (K): CA 60.108 60.108 59.119 0.989 RESID 134 (K): CB 32.161 32.161 32.112 0.049 RESID 134 (K): H 8.414 8.414 7.904 0.510 RESID 135 (E): N 116.099 116.099 119.105 -3.006 RESID 135 (E): HA 3.929 3.929 4.212 -0.283 RESID 135 (E): C 178.239 178.239 178.881 -0.642 RESID 135 (E): CA 58.646 58.646 58.246 0.400 RESID 135 (E): CB 29.638 29.638 29.590 0.048 RESID 135 (E): H 7.473 7.473 7.944 -0.471 RESID 136 (K): N 119.805 119.805 120.086 -0.281 RESID 136 (K): HA 3.906 3.906 4.063 -0.157 RESID 136 (K): C 177.600 177.600 177.739 -0.139 RESID 136 (K): CA 58.749 58.749 58.308 0.441 RESID 136 (K): CB 33.238 33.238 32.747 0.491 RESID 136 (K): H 7.540 7.540 7.396 0.144 RESID 137 (Y): N 114.768 114.768 116.323 -1.555 RESID 137 (Y): HA 4.523 4.523 4.563 -0.040 RESID 137 (Y): C 174.690 174.690 175.461 -0.771 RESID 137 (Y): CA 58.359 58.359 57.763 0.596 RESID 137 (Y): CB 38.328 38.328 37.834 0.494 RESID 137 (Y): H 7.488 7.488 7.623 -0.135 RESID 138 (K): N 123.694 123.694 123.063 0.631 RESID 138 (K): HA 4.501 4.501 4.658 -0.157 RESID 138 (K): CA 55.282 55.282 53.914 1.367 RESID 138 (K): CB 32.124 32.124 32.875 -0.751 RESID 138 (K): H 7.217 7.217 7.661 -0.444 RESID 139 (P): HA 4.452 4.452 4.670 -0.218 RESID 139 (P): C 176.974 176.974 175.459 1.515 RESID 139 (P): CA 63.189 63.189 62.135 1.054 RESID 139 (P): CB 32.251 32.251 30.607 1.644 RESID 140 (V): N 121.098 121.098 122.463 -1.365 RESID 140 (V): HA 4.102 4.102 4.127 -0.025 RESID 140 (V): C 176.207 176.207 175.536 0.671 RESID 140 (V): CA 62.356 62.356 62.428 -0.072 RESID 140 (V): CB 33.256 33.256 30.934 2.321 RESID 140 (V): H 8.272 8.272 7.657 0.615 RESID 141 (V): N 124.167 124.167 127.818 -3.651 RESID 141 (V): HA 4.122 4.122 4.371 -0.249 RESID 141 (V): C 175.415 175.415 175.522 -0.107 RESID 141 (V): CA 61.731 61.731 61.005 0.726 RESID 141 (V): CB 33.145 33.145 34.259 -1.114 RESID 141 (V): H 8.142 8.142 8.066 0.076 RESID 142 (D): N 126.737 126.737 123.603 3.134 RESID 142 (D): HA 4.812 4.812 4.695 0.117 RESID 142 (D): CA 52.217 52.217 53.389 -1.172 RESID 142 (D): CB 41.368 41.368 41.405 -0.037 RESID 142 (D): H 8.419 8.419 8.564 -0.145 RESID 143 (P): HA 4.411 4.411 4.642 -0.231 RESID 143 (P): C 176.662 176.662 175.836 0.826 RESID 143 (P): CA 63.247 63.247 62.066 1.181 RESID 143 (P): CB 32.310 32.310 32.873 -0.563 RESID 144 (N): N 119.287 119.287 117.832 1.455 RESID 144 (N): HA 4.947 4.947 5.057 -0.110 RESID 144 (N): CA 51.633 51.633 52.038 -0.405 RESID 144 (N): CB 38.859 38.859 38.414 0.445 RESID 144 (N): H 8.432 8.432 8.324 0.108 RESID 145 (P): HA 4.680 4.680 4.698 -0.018 RESID 145 (P): CA 61.640 61.640 62.100 -0.460 RESID 145 (P): CB 30.918 30.918 31.634 -0.716 RESID 146 (P): HA 4.377 4.377 4.581 -0.204 RESID 146 (P): C 175.876 175.876 175.956 -0.080 RESID 146 (P): CA 63.174 63.174 62.636 0.538 RESID 146 (P): CB 31.939 31.939 32.630 -0.691 N HA C CA CB H RESID 28 (V): -0.690 -0.285 0.947 0.733 1.157 0.333 RESID 29 (F): 2.997 -0.003 -0.656 0.095 0.048 0.256 RESID 30 (D): 3.038 0.242 ----- -0.900 -0.619 -0.204 RESID 31 (P): ----- 0.040 ----- -0.045 -0.957 ----- RESID 32 (P): ----- -0.027 1.111 -0.436 0.011 ----- RESID 33 (T): 0.145 -0.275 0.907 0.881 0.599 0.767 RESID 34 (Q): -2.523 0.001 1.114 0.741 1.209 0.157 RESID 35 (Y): 2.317 -0.013 0.990 0.946 -0.997 1.093 RESID 36 (G): 3.689 ----- 0.063 -0.342 ----- -0.197 RESID 37 (Y): 4.295 -0.276 1.178 0.731 -0.712 0.552 RESID 38 (D): 3.056 0.101 -0.088 -0.156 -0.440 1.312 RESID 39 (G): -0.381 ----- -0.145 -0.637 ----- 0.095 RESID 40 (K): 2.398 -0.185 ----- 0.912 -1.355 0.609 RESID 41 (P): ----- 0.072 0.715 -2.664 -0.011 ----- RESID 42 (L): 6.384 -0.645 0.817 0.882 -1.210 0.641 RESID 43 (D): -0.891 -0.447 -0.221 -0.371 -2.060 -0.590 RESID 44 (A): -6.998 -0.292 0.222 1.134 -0.670 -0.182 RESID 45 (S): -1.204 -0.062 0.703 -0.213 -0.286 -0.759 RESID 46 (F): 1.010 -0.134 0.891 0.098 0.725 0.200 RESID 47 (C): -3.006 0.082 0.194 -5.765 10.920 -0.294 RESID 48 (R): 0.348 -0.386 0.249 0.513 0.111 0.216 RESID 49 (T): -2.835 0.094 0.181 -1.468 -0.330 -0.141 RESID 50 (A): -1.199 0.091 -0.235 -0.375 -1.634 -0.147 RESID 51 (G): 3.732 ----- ----- 0.580 ----- 0.196 RESID 52 (S): ----- 0.138 -0.217 0.058 -0.453 ----- RESID 53 (R): -0.380 0.405 -1.415 0.449 1.795 -0.634 RESID 54 (E): 0.944 -0.465 -0.207 1.116 -0.592 0.044 RESID 55 (K): 0.618 -0.215 0.571 1.091 -0.549 0.523 RESID 56 (D): 2.919 -0.339 -0.390 0.928 -0.845 -0.266 RESID 57 (C): 0.308 0.106 -0.605 -1.402 7.890 -0.264 RESID 58 (R): 1.433 -0.314 1.085 1.217 0.422 0.679 RESID 59 (K): 1.544 -0.106 0.618 0.799 0.118 0.029 RESID 60 (D): 2.263 0.013 1.639 1.054 -0.101 0.263 RESID 61 (V): 3.653 -0.298 0.188 1.760 -0.251 1.077 RESID 62 (Q): -0.112 -0.090 -0.649 -0.295 -0.306 0.084 RESID 63 (A): -0.858 -0.068 -0.276 0.501 0.058 -0.241 RESID 64 (C): -0.289 0.167 -2.667 -6.276 7.264 -0.256 RESID 65 (D): 0.777 -0.098 -0.628 0.090 -0.012 -0.341 RESID 66 (K): -0.583 0.481 -1.937 -2.873 0.174 -0.741 RESID 67 (K): 10.810 0.102 -1.177 -0.895 2.365 0.669 RESID 68 (Y): -2.773 0.572 0.384 -2.079 0.630 -0.877 RESID 69 (D): 0.007 -0.054 0.457 -1.771 -2.279 0.047 RESID 70 (D): -6.094 0.061 0.223 -0.084 -0.746 -0.455 RESID 71 (Q): 1.703 0.133 -0.246 -0.648 -0.099 -0.318 RESID 72 (G): 0.438 ----- -0.080 0.697 ----- -0.103 RESID 73 (R): 2.275 -0.157 1.594 1.438 -1.245 0.603 RESID 74 (E): 2.266 -0.021 1.628 1.195 0.695 0.115 RESID 75 (T): 0.973 -0.249 -0.692 0.360 0.556 -0.366 RESID 76 (A): -0.548 -0.008 2.165 0.560 0.278 0.147 RESID 77 (C): -2.610 0.226 -0.615 -2.968 9.541 0.842 RESID 78 (A): 5.664 0.075 -0.443 0.654 1.415 -1.027 RESID 79 (K): -0.313 -0.373 0.830 0.896 0.093 0.092 RESID 80 (G): -2.832 ----- 0.397 -0.288 ----- 0.402 RESID 81 (I): 0.474 -0.115 -0.906 0.742 0.590 -0.016 RESID 82 (R): -1.513 0.021 0.153 -0.238 -0.176 -0.094 RESID 83 (E): -3.036 0.282 -1.166 -0.484 0.600 -0.232 RESID 84 (K): -1.540 -0.173 -1.171 -0.232 0.575 -0.160 RESID 85 (Y): -2.484 0.135 0.066 0.088 0.512 -0.713 RESID 86 (K): -0.612 0.069 ----- -0.627 0.044 -0.011 RESID 87 (P): ----- -0.178 0.473 0.374 -0.237 ----- RESID 88 (A): 1.175 -0.112 0.850 0.282 1.514 0.054 RESID 89 (V): 1.140 -0.458 0.219 1.599 -1.764 0.199 RESID 90 (V): 7.411 -0.228 -0.433 -0.302 3.337 0.027 RESID 91 (Y): -3.119 0.167 0.615 -0.200 1.162 1.085 RESID 92 (G): -2.322 ----- 0.483 0.108 ----- -0.008 RESID 93 (Y): 3.479 -0.384 -0.133 1.619 0.270 -0.089 RESID 94 (D): -3.501 -0.010 -0.370 -0.590 -0.614 0.256 RESID 95 (G): -0.533 ----- 0.738 0.200 ----- -0.074 RESID 96 (K): 1.922 -0.229 ----- 1.456 -1.502 0.452 RESID 97 (P): ----- ----- 1.197 0.555 0.951 ----- RESID 98 (L): 1.685 -0.415 1.179 0.987 -2.800 1.059 RESID 99 (D): 1.135 -0.185 -0.504 -0.291 -0.257 -0.007 RESID 100 (L): 3.076 0.379 0.936 -1.135 1.058 -0.457 RESID 101 (G): 0.987 ----- 1.803 0.666 ----- 0.355 RESID 102 (F): -1.209 -0.443 3.470 2.531 -2.386 -0.376 RESID 103 (C): 3.666 -0.170 -3.458 -4.519 5.416 -0.378 RESID 104 (T): -0.618 -0.249 1.238 0.405 0.077 -0.051 RESID 105 (L): 3.884 -0.366 1.609 1.079 0.811 -0.544 RESID 106 (A): -2.211 0.039 2.075 0.208 -2.273 0.183 RESID 107 (G): -0.251 ----- ----- 0.589 ----- -0.653 RESID 108 (I): ----- 0.424 ----- -0.266 0.111 ----- RESID 109 (R): ----- 0.335 4.417 -0.925 0.249 ----- RESID 110 (E): 2.300 -0.613 -0.445 1.670 -1.313 0.379 RESID 111 (V): -1.036 -0.256 -0.780 0.206 -0.066 0.669 RESID 112 (D): 3.786 -0.123 -0.876 0.117 -0.090 -0.976 RESID 113 (C): 2.390 -0.912 -1.930 -1.748 7.115 0.252 RESID 114 (R): 0.398 -0.478 0.294 0.990 -0.438 0.221 RESID 115 (K): 2.140 -0.163 2.020 0.723 -0.206 0.320 RESID 116 (D): 2.735 -0.087 1.152 -0.111 -0.466 0.475 RESID 117 (A): 0.649 -0.088 -0.754 -0.079 0.535 0.972 RESID 118 (Q): -0.626 -0.271 1.214 0.604 0.067 -1.027 RESID 119 (T): 1.876 -0.293 0.975 1.917 -0.055 -0.085 RESID 120 (C): -2.409 0.352 -0.349 -7.764 10.300 -0.025 RESID 121 (D): -1.813 0.107 ----- -0.712 1.996 -1.284 RESID 122 (K): ----- -0.902 -1.450 0.736 -3.182 ----- RESID 123 (K): 1.216 -0.137 -2.208 -1.188 -0.524 -0.283 RESID 124 (Y): 0.292 -0.410 0.323 -0.113 -0.630 0.102 RESID 125 (E): 1.888 -0.221 1.075 0.037 -2.169 -0.387 RESID 126 (S): -1.003 -0.208 0.202 0.158 -0.014 0.121 RESID 127 (D): 0.444 0.048 0.034 -0.051 -0.970 -0.002 RESID 128 (K): 2.439 0.061 0.536 0.383 0.539 -0.387 RESID 129 (C): -0.060 -0.055 -0.213 -2.249 10.957 -0.462 RESID 130 (L): -0.089 0.102 0.427 -0.904 0.900 0.599 RESID 131 (N): 1.613 -0.120 0.383 -0.332 -0.738 -0.072 RESID 132 (A): -1.157 -0.005 1.230 0.280 -0.978 -0.039 RESID 133 (I): 2.293 -0.072 0.451 0.196 -0.894 -0.748 RESID 134 (K): 1.450 -0.630 1.617 0.989 0.049 0.510 RESID 135 (E): -3.006 -0.283 -0.642 0.400 0.048 -0.471 RESID 136 (K): -0.281 -0.157 -0.139 0.441 0.491 0.144 RESID 137 (Y): -1.555 -0.040 -0.771 0.596 0.494 -0.135 RESID 138 (K): 0.631 -0.157 ----- 1.367 -0.751 -0.444 RESID 139 (P): ----- -0.218 1.515 1.054 1.644 ----- RESID 140 (V): -1.365 -0.025 0.671 -0.072 2.321 0.615 RESID 141 (V): -3.651 -0.249 -0.107 0.726 -1.114 0.076 RESID 142 (D): 3.134 0.117 ----- -1.172 -0.037 -0.145 RESID 143 (P): ----- -0.231 0.826 1.181 -0.563 ----- RESID 144 (N): 1.455 -0.110 ----- -0.405 0.445 0.108 RESID 145 (P): ----- -0.018 ----- -0.460 -0.716 ----- RESID 146 (P): ----- -0.204 -0.080 0.538 -0.691 ----- DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 107 Average Difference: -0.540 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 128 Average Difference: 0.081 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 107 Average Difference: -0.252 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 120 Average Difference: 0.063 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 2.606 ppm Count: 111 Average Difference: -0.492 +/- 2.571 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 107 Average Difference: -0.017 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 123.945 -2.904 RESID 27 (D): HA 4.638 4.638 4.892 -0.254 RESID 27 (D): C 175.878 175.878 175.261 0.617 RESID 27 (D): CA 54.382 54.382 54.586 -0.204 RESID 27 (D): CB 41.729 41.729 40.376 1.353 RESID 27 (D): H 8.639 8.639 8.533 0.106 RESID 28 (V): N 119.901 119.901 124.098 -4.197 RESID 28 (V): HA 4.033 4.033 4.261 -0.228 RESID 28 (V): C 175.521 175.521 174.433 1.088 RESID 28 (V): CA 62.216 62.216 61.807 0.409 RESID 28 (V): CB 33.003 33.003 33.410 -0.407 RESID 28 (V): H 8.113 8.113 7.912 0.201 RESID 29 (F): N 123.707 123.707 129.182 -5.475 RESID 29 (F): HA 4.656 4.656 4.666 -0.010 RESID 29 (F): C 174.874 174.874 174.432 0.442 RESID 29 (F): CA 57.159 57.159 57.755 -0.596 RESID 29 (F): CB 39.795 39.795 39.430 0.365 RESID 29 (F): H 8.255 8.255 8.733 -0.478 RESID 30 (D): N 124.203 124.203 128.762 -4.559 RESID 30 (D): HA 4.838 4.838 4.621 0.217 RESID 30 (D): CA 52.385 52.385 52.508 -0.123 RESID 30 (D): CB 40.801 40.801 42.227 -1.426 RESID 30 (D): H 8.226 8.226 8.084 0.142 RESID 31 (P): HA 4.537 4.537 4.524 0.013 RESID 31 (P): CA 61.664 61.664 62.396 -0.732 RESID 31 (P): CB 30.826 30.826 31.519 -0.693 RESID 32 (P): HA 4.426 4.426 4.518 -0.092 RESID 32 (P): C 177.226 177.226 175.797 1.429 RESID 32 (P): CA 63.169 63.169 63.451 -0.282 RESID 32 (P): CB 31.948 31.948 30.762 1.186 RESID 33 (T): N 114.158 114.158 118.988 -4.830 RESID 33 (T): HA 4.195 4.195 4.420 -0.225 RESID 33 (T): C 174.468 174.468 173.682 0.786 RESID 33 (T): CA 62.110 62.110 61.516 0.594 RESID 33 (T): CB 69.975 69.975 69.936 0.039 RESID 33 (T): H 8.096 8.096 8.203 -0.107 RESID 34 (Q): N 122.411 122.411 125.821 -3.410 RESID 34 (Q): HA 4.263 4.263 3.681 0.582 RESID 34 (Q): C 175.445 175.445 174.505 0.940 RESID 34 (Q): CA 55.763 55.763 56.216 -0.453 RESID 34 (Q): CB 29.691 29.691 28.266 1.425 RESID 34 (Q): H 8.278 8.278 8.488 -0.210 RESID 35 (Y): N 121.048 121.048 118.784 2.264 RESID 35 (Y): HA 4.520 4.520 4.348 0.172 RESID 35 (Y): C 176.314 176.314 176.339 -0.025 RESID 35 (Y): CA 57.972 57.972 57.811 0.161 RESID 35 (Y): CB 38.936 38.936 38.399 0.537 RESID 35 (Y): H 8.227 8.227 7.091 1.136 RESID 36 (G): N 109.711 109.711 110.177 -0.466 RESID 36 (G): C 174.128 174.128 174.423 -0.295 RESID 36 (G): CA 45.212 45.212 45.995 -0.783 RESID 36 (G): H 8.247 8.247 8.053 0.194 RESID 37 (Y): N 120.302 120.302 119.903 0.399 RESID 37 (Y): HA 4.482 4.482 4.730 -0.248 RESID 37 (Y): C 175.864 175.864 174.673 1.191 RESID 37 (Y): CA 58.541 58.541 54.411 4.130 RESID 37 (Y): CB 38.715 38.715 38.491 0.224 RESID 37 (Y): H 8.101 8.101 6.783 1.318 RESID 38 (D): N 121.883 121.883 120.172 1.711 RESID 38 (D): HA 4.486 4.486 4.602 -0.116 RESID 38 (D): C 176.538 176.538 176.562 -0.024 RESID 38 (D): CA 54.223 54.223 54.413 -0.190 RESID 38 (D): CB 40.988 40.988 41.249 -0.262 RESID 38 (D): H 8.266 8.266 8.252 0.014 RESID 39 (G): N 107.705 107.705 113.849 -6.144 RESID 39 (G): C 173.822 173.822 173.503 0.319 RESID 39 (G): CA 45.404 45.404 45.189 0.215 RESID 39 (G): H 7.647 7.647 7.970 -0.323 RESID 40 (K): N 121.621 121.621 121.452 0.169 RESID 40 (K): HA 4.575 4.575 4.923 -0.348 RESID 40 (K): CA 54.100 54.100 54.053 0.047 RESID 40 (K): CB 32.510 32.510 34.516 -2.006 RESID 40 (K): H 7.908 7.908 7.825 0.083 RESID 41 (P): HA 4.352 4.352 3.874 0.478 RESID 41 (P): C 176.806 176.806 176.427 0.379 RESID 41 (P): CA 62.758 62.758 62.104 0.654 RESID 41 (P): CB 32.314 32.314 32.393 -0.079 RESID 42 (L): N 123.488 123.488 121.985 1.503 RESID 42 (L): HA 4.049 4.049 4.153 -0.104 RESID 42 (L): C 174.973 174.973 176.051 -1.078 RESID 42 (L): CA 55.436 55.436 55.633 -0.197 RESID 42 (L): CB 42.093 42.093 41.633 0.460 RESID 42 (L): H 8.499 8.499 8.129 0.370 RESID 43 (D): N 123.354 123.354 125.372 -2.018 RESID 43 (D): HA 4.498 4.498 4.678 -0.180 RESID 43 (D): C 175.947 175.947 176.059 -0.112 RESID 43 (D): CA 52.858 52.858 53.175 -0.317 RESID 43 (D): CB 42.221 42.221 42.654 -0.433 RESID 43 (D): H 7.789 7.789 7.972 -0.183 RESID 44 (A): N 120.147 120.147 120.127 0.020 RESID 44 (A): HA 3.986 3.986 4.161 -0.175 RESID 44 (A): C 179.476 179.476 178.956 0.520 RESID 44 (A): CA 55.163 55.163 54.577 0.586 RESID 44 (A): CB 18.387 18.387 18.746 -0.359 RESID 44 (A): H 8.561 8.561 8.509 0.052 RESID 45 (S): N 115.037 115.037 114.696 0.341 RESID 45 (S): HA 4.151 4.151 4.115 0.036 RESID 45 (S): C 177.191 177.191 175.795 1.396 RESID 45 (S): CA 61.629 61.629 61.720 -0.091 RESID 45 (S): CB 62.804 62.804 62.981 -0.177 RESID 45 (S): H 8.466 8.466 8.546 -0.080 RESID 46 (F): N 125.030 125.030 121.796 3.234 RESID 46 (F): HA 4.231 4.231 4.382 -0.151 RESID 46 (F): C 176.850 176.850 176.687 0.163 RESID 46 (F): CA 60.806 60.806 61.140 -0.334 RESID 46 (F): CB 39.881 39.881 39.513 0.368 RESID 46 (F): H 8.034 8.034 7.866 0.168 RESID 47 (C): N 113.943 113.943 117.702 -3.759 RESID 47 (C): HA 4.251 4.251 4.274 -0.023 RESID 47 (C): C 176.449 176.449 175.919 0.530 RESID 47 (C): CA 53.600 53.600 58.858 -5.258 RESID 47 (C): CB 36.391 36.391 25.941 10.450 RESID 47 (C): H 7.691 7.691 7.781 -0.090 RESID 48 (R): N 119.958 119.958 120.188 -0.230 RESID 48 (R): HA 4.080 4.080 3.991 0.089 RESID 48 (R): C 177.904 177.904 177.295 0.609 RESID 48 (R): CA 58.907 58.907 58.833 0.074 RESID 48 (R): CB 30.171 30.171 29.326 0.845 RESID 48 (R): H 7.628 7.628 7.715 -0.087 RESID 49 (T): N 106.445 106.445 112.710 -6.265 RESID 49 (T): HA 4.385 4.385 4.301 0.084 RESID 49 (T): C 174.758 174.758 174.600 0.158 RESID 49 (T): CA 61.573 61.573 62.382 -0.809 RESID 49 (T): CB 68.794 68.794 68.841 -0.047 RESID 49 (T): H 7.307 7.307 7.439 -0.132 RESID 50 (A): N 122.242 122.242 122.171 0.071 RESID 50 (A): HA 4.404 4.404 4.247 0.157 RESID 50 (A): C 178.554 178.554 178.028 0.526 RESID 50 (A): CA 52.381 52.381 53.137 -0.756 RESID 50 (A): CB 18.395 18.395 19.646 -1.251 RESID 50 (A): H 7.401 7.401 7.508 -0.107 RESID 51 (G): N 110.604 110.604 106.929 3.675 RESID 51 (G): CA 47.022 47.022 45.856 1.166 RESID 51 (G): H 8.285 8.285 7.741 0.544 RESID 52 (S): HA 4.382 4.382 4.323 0.059 RESID 52 (S): C 175.774 175.774 175.680 0.094 RESID 52 (S): CA 60.803 60.803 60.879 -0.076 RESID 52 (S): CB 62.827 62.827 63.022 -0.195 RESID 53 (R): N 119.682 119.682 119.254 0.428 RESID 53 (R): HA 4.880 4.880 4.747 0.133 RESID 53 (R): C 175.796 175.796 177.600 -1.804 RESID 53 (R): CA 55.738 55.738 55.656 0.082 RESID 53 (R): CB 30.237 30.237 29.809 0.428 RESID 53 (R): H 7.894 7.894 7.836 0.058 RESID 54 (E): N 122.318 122.318 120.667 1.651 RESID 54 (E): HA 3.595 3.595 3.949 -0.354 RESID 54 (E): C 177.523 177.523 177.693 -0.170 RESID 54 (E): CA 61.223 61.223 59.848 1.375 RESID 54 (E): CB 28.937 28.937 29.435 -0.498 RESID 54 (E): H 7.730 7.730 8.004 -0.274 RESID 55 (K): N 118.377 118.377 118.063 0.314 RESID 55 (K): HA 3.828 3.828 4.061 -0.233 RESID 55 (K): C 179.205 179.205 178.724 0.481 RESID 55 (K): CA 60.427 60.427 58.993 1.434 RESID 55 (K): CB 31.601 31.601 32.328 -0.727 RESID 55 (K): H 8.659 8.659 7.505 1.154 RESID 56 (D): N 121.614 121.614 119.088 2.526 RESID 56 (D): HA 4.311 4.311 4.583 -0.272 RESID 56 (D): C 177.393 177.393 178.547 -1.154 RESID 56 (D): CA 57.316 57.316 56.583 0.734 RESID 56 (D): CB 40.423 40.423 40.975 -0.552 RESID 56 (D): H 7.646 7.646 8.191 -0.545 RESID 57 (C): N 120.345 120.345 119.483 0.862 RESID 57 (C): HA 3.601 3.601 3.407 0.194 RESID 57 (C): C 175.772 175.772 176.194 -0.422 RESID 57 (C): CA 60.197 60.197 61.151 -0.954 RESID 57 (C): CB 33.966 33.966 25.681 8.284 RESID 57 (C): H 8.042 8.042 7.970 0.072 RESID 58 (R): N 120.293 120.293 118.487 1.806 RESID 58 (R): HA 3.676 3.676 3.978 -0.302 RESID 58 (R): C 179.633 179.633 178.810 0.823 RESID 58 (R): CA 60.386 60.386 59.421 0.965 RESID 58 (R): CB 29.841 29.841 29.931 -0.090 RESID 58 (R): H 8.531 8.531 7.827 0.704 RESID 59 (K): N 121.166 121.166 119.471 1.695 RESID 59 (K): HA 4.036 4.036 4.177 -0.141 RESID 59 (K): C 179.220 179.220 179.013 0.207 RESID 59 (K): CA 59.530 59.530 58.575 0.955 RESID 59 (K): CB 32.110 32.110 32.120 -0.009 RESID 59 (K): H 7.633 7.633 7.593 0.040 RESID 60 (D): N 122.166 122.166 120.675 1.491 RESID 60 (D): HA 4.431 4.431 4.519 -0.088 RESID 60 (D): C 179.709 179.709 178.737 0.972 RESID 60 (D): CA 57.703 57.703 57.647 0.056 RESID 60 (D): CB 40.672 40.672 40.915 -0.243 RESID 60 (D): H 8.221 8.221 7.724 0.497 RESID 61 (V): N 121.312 121.312 119.193 2.119 RESID 61 (V): HA 3.401 3.401 3.713 -0.312 RESID 61 (V): C 178.339 178.339 178.399 -0.060 RESID 61 (V): CA 67.133 67.133 66.419 0.714 RESID 61 (V): CB 31.657 31.657 31.765 -0.108 RESID 61 (V): H 8.916 8.916 8.380 0.536 RESID 62 (Q): N 119.166 119.166 118.403 0.763 RESID 62 (Q): HA 3.942 3.942 4.156 -0.214 RESID 62 (Q): C 177.293 177.293 177.058 0.235 RESID 62 (Q): CA 58.280 58.280 57.360 0.920 RESID 62 (Q): CB 28.371 28.371 28.122 0.249 RESID 62 (Q): H 7.697 7.697 7.639 0.057 RESID 63 (A): N 118.964 118.964 121.317 -2.353 RESID 63 (A): HA 4.242 4.242 4.238 0.004 RESID 63 (A): C 177.221 177.221 177.021 0.200 RESID 63 (A): CA 53.137 53.137 52.602 0.534 RESID 63 (A): CB 18.897 18.897 19.318 -0.421 RESID 63 (A): H 7.508 7.508 7.818 -0.310 RESID 64 (C): N 119.081 119.081 118.677 0.404 RESID 64 (C): HA 4.953 4.953 4.555 0.398 RESID 64 (C): C 172.052 172.052 174.401 -2.349 RESID 64 (C): CA 51.880 51.880 57.770 -5.890 RESID 64 (C): CB 34.328 34.328 26.293 8.035 RESID 64 (C): H 7.354 7.354 7.538 -0.184 RESID 65 (D): N 124.167 124.167 128.700 -4.533 RESID 65 (D): HA 4.325 4.325 4.382 -0.057 RESID 65 (D): C 176.496 176.496 177.424 -0.928 RESID 65 (D): CA 56.724 56.724 56.994 -0.270 RESID 65 (D): CB 41.313 41.313 41.486 -0.173 RESID 65 (D): H 8.142 8.142 8.772 -0.630 RESID 66 (K): N 118.844 118.844 119.922 -1.078 RESID 66 (K): HA 4.524 4.524 4.097 0.427 RESID 66 (K): C 175.586 175.586 178.416 -2.830 RESID 66 (K): CA 55.275 55.275 58.480 -3.204 RESID 66 (K): CB 32.598 32.598 32.681 -0.083 RESID 66 (K): H 7.858 7.858 8.433 -0.575 RESID 67 (K): N 126.081 126.081 112.931 13.150 RESID 67 (K): HA 3.915 3.915 3.732 0.183 RESID 67 (K): C 174.665 174.665 175.792 -1.127 RESID 67 (K): CA 57.827 57.827 58.295 -0.468 RESID 67 (K): CB 34.059 34.059 31.404 2.655 RESID 67 (K): H 8.790 8.790 8.632 0.158 RESID 68 (Y): N 114.138 114.138 118.141 -4.003 RESID 68 (Y): HA 5.259 5.259 4.991 0.268 RESID 68 (Y): C 175.767 175.767 175.841 -0.074 RESID 68 (Y): CA 55.880 55.880 57.226 -1.346 RESID 68 (Y): CB 42.363 42.363 40.787 1.576 RESID 68 (Y): H 7.294 7.294 7.542 -0.248 RESID 69 (D): N 121.807 121.807 122.477 -0.670 RESID 69 (D): HA 4.640 4.640 4.620 0.020 RESID 69 (D): C 177.812 177.812 177.848 -0.036 RESID 69 (D): CA 52.110 52.110 54.213 -2.103 RESID 69 (D): CB 41.440 41.440 43.251 -1.811 RESID 69 (D): H 8.995 8.995 9.053 -0.058 RESID 70 (D): N 116.686 116.686 121.483 -4.797 RESID 70 (D): HA 4.424 4.424 4.447 -0.023 RESID 70 (D): C 177.054 177.054 177.242 -0.188 RESID 70 (D): CA 56.381 56.381 56.494 -0.113 RESID 70 (D): CB 40.248 40.248 40.910 -0.662 RESID 70 (D): H 8.369 8.369 8.782 -0.413 RESID 71 (Q): N 117.949 117.949 116.854 1.095 RESID 71 (Q): HA 4.456 4.456 4.439 0.017 RESID 71 (Q): C 176.273 176.273 176.488 -0.215 RESID 71 (Q): CA 55.367 55.367 55.307 0.060 RESID 71 (Q): CB 29.330 29.330 29.349 -0.018 RESID 71 (Q): H 8.274 8.274 8.471 -0.197 RESID 72 (G): N 108.369 108.369 106.074 2.295 RESID 72 (G): C 174.145 174.145 174.456 -0.311 RESID 72 (G): CA 45.823 45.823 45.012 0.811 RESID 72 (G): H 8.174 8.174 7.945 0.229 RESID 73 (R): N 121.554 121.554 119.810 1.744 RESID 73 (R): HA 4.485 4.485 4.604 -0.119 RESID 73 (R): C 176.855 176.855 175.544 1.311 RESID 73 (R): CA 55.289 55.289 53.639 1.650 RESID 73 (R): CB 30.558 30.558 31.487 -0.929 RESID 73 (R): H 8.462 8.462 8.089 0.373 RESID 74 (E): N 122.784 122.784 120.596 2.188 RESID 74 (E): HA 4.483 4.483 4.548 -0.065 RESID 74 (E): C 178.098 178.098 177.088 1.010 RESID 74 (E): CA 57.184 57.184 56.779 0.405 RESID 74 (E): CB 30.777 30.777 30.587 0.190 RESID 74 (E): H 8.703 8.703 8.654 0.049 RESID 75 (T): N 114.563 114.563 114.426 0.137 RESID 75 (T): HA 4.212 4.212 4.476 -0.264 RESID 75 (T): C 175.170 175.170 175.536 -0.366 RESID 75 (T): CA 60.589 60.589 60.741 -0.152 RESID 75 (T): CB 70.952 70.952 70.319 0.633 RESID 75 (T): H 7.717 7.717 8.137 -0.420 RESID 76 (A): N 122.097 122.097 122.777 -0.680 RESID 76 (A): HA 4.038 4.038 4.016 0.022 RESID 76 (A): C 181.906 181.906 179.495 2.411 RESID 76 (A): CA 55.654 55.654 55.214 0.440 RESID 76 (A): CB 17.993 17.993 18.222 -0.229 RESID 76 (A): H 8.734 8.734 8.686 0.048 RESID 77 (C): N 115.347 115.347 115.361 -0.014 RESID 77 (C): HA 4.480 4.480 4.126 0.354 RESID 77 (C): C 176.299 176.299 176.788 -0.489 RESID 77 (C): CA 57.701 57.701 59.771 -2.070 RESID 77 (C): CB 35.631 35.631 25.571 10.060 RESID 77 (C): H 9.073 9.073 8.269 0.804 RESID 78 (A): N 128.517 128.517 123.811 4.706 RESID 78 (A): HA 3.855 3.855 3.878 -0.023 RESID 78 (A): C 178.736 178.736 179.133 -0.397 RESID 78 (A): CA 55.633 55.633 54.814 0.819 RESID 78 (A): CB 19.191 19.191 17.956 1.235 RESID 78 (A): H 7.174 7.174 7.604 -0.430 RESID 79 (K): N 118.706 118.706 119.210 -0.504 RESID 79 (K): HA 3.803 3.803 4.154 -0.351 RESID 79 (K): C 179.611 179.611 178.810 0.801 RESID 79 (K): CA 59.725 59.725 58.553 1.172 RESID 79 (K): CB 32.653 32.653 32.595 0.058 RESID 79 (K): H 8.313 8.313 8.386 -0.073 RESID 80 (G): N 104.822 104.822 107.792 -2.970 RESID 80 (G): C 176.504 176.504 176.020 0.484 RESID 80 (G): CA 46.839 46.839 47.043 -0.204 RESID 80 (G): H 8.175 8.175 7.943 0.232 RESID 81 (I): N 123.697 123.697 122.634 1.063 RESID 81 (I): HA 3.795 3.795 3.888 -0.093 RESID 81 (I): C 177.334 177.334 177.993 -0.659 RESID 81 (I): CA 65.281 65.281 64.902 0.379 RESID 81 (I): CB 38.335 38.335 37.851 0.484 RESID 81 (I): H 7.590 7.590 7.518 0.072 RESID 82 (R): N 118.161 118.161 118.077 0.084 RESID 82 (R): HA 3.935 3.935 4.218 -0.283 RESID 82 (R): C 178.662 178.662 179.116 -0.454 RESID 82 (R): CA 59.702 59.702 58.614 1.088 RESID 82 (R): CB 29.899 29.899 29.064 0.835 RESID 82 (R): H 7.569 7.569 7.592 -0.023 RESID 83 (E): N 115.085 115.085 119.223 -4.138 RESID 83 (E): HA 4.031 4.031 4.078 -0.047 RESID 83 (E): C 178.224 178.224 179.030 -0.806 RESID 83 (E): CA 58.304 58.304 58.351 -0.047 RESID 83 (E): CB 30.031 30.031 29.700 0.331 RESID 83 (E): H 7.786 7.786 7.618 0.168 RESID 84 (K): N 119.183 119.183 120.195 -1.012 RESID 84 (K): HA 3.830 3.830 3.915 -0.085 RESID 84 (K): C 177.933 177.933 177.041 0.892 RESID 84 (K): CA 59.043 59.043 58.139 0.904 RESID 84 (K): CB 33.650 33.650 32.893 0.757 RESID 84 (K): H 7.968 7.968 8.209 -0.241 RESID 85 (Y): N 113.663 113.663 115.490 -1.827 RESID 85 (Y): HA 4.703 4.703 4.652 0.051 RESID 85 (Y): C 174.729 174.729 174.615 0.114 RESID 85 (Y): CA 57.202 57.202 56.195 1.007 RESID 85 (Y): CB 37.902 37.902 37.784 0.118 RESID 85 (Y): H 7.562 7.562 7.667 -0.105 RESID 86 (K): N 121.862 121.862 124.523 -2.661 RESID 86 (K): HA 4.512 4.512 4.447 0.065 RESID 86 (K): CA 54.942 54.942 56.027 -1.085 RESID 86 (K): CB 32.102 32.102 33.028 -0.926 RESID 86 (K): H 7.222 7.222 7.463 -0.241 RESID 87 (P): HA 4.323 4.323 4.489 -0.166 RESID 87 (P): C 176.576 176.576 176.040 0.536 RESID 87 (P): CA 63.020 63.020 62.358 0.662 RESID 87 (P): CB 32.240 32.240 32.401 -0.161 RESID 88 (A): N 125.029 125.029 123.134 1.895 RESID 88 (A): HA 4.254 4.254 4.299 -0.045 RESID 88 (A): C 177.301 177.301 176.532 0.769 RESID 88 (A): CA 52.281 52.281 52.283 -0.002 RESID 88 (A): CB 19.202 19.202 17.018 2.184 RESID 88 (A): H 8.329 8.329 8.157 0.172 RESID 89 (V): N 121.843 121.843 120.662 1.181 RESID 89 (V): HA 3.944 3.944 4.480 -0.536 RESID 89 (V): C 174.791 174.791 174.017 0.774 RESID 89 (V): CA 61.981 61.981 60.375 1.606 RESID 89 (V): CB 33.485 33.485 35.319 -1.834 RESID 89 (V): H 8.075 8.075 7.624 0.451 RESID 90 (V): N 125.399 125.399 117.023 8.376 RESID 90 (V): HA 4.138 4.138 4.517 -0.379 RESID 90 (V): C 174.340 174.340 174.118 0.222 RESID 90 (V): CA 61.162 61.162 61.463 -0.301 RESID 90 (V): CB 33.866 33.866 33.497 0.369 RESID 90 (V): H 8.229 8.229 7.898 0.331 RESID 91 (Y): N 124.848 124.848 125.237 -0.389 RESID 91 (Y): HA 4.771 4.771 4.952 -0.181 RESID 91 (Y): C 176.658 176.658 176.545 0.113 RESID 91 (Y): CA 58.084 58.084 57.522 0.562 RESID 91 (Y): CB 41.535 41.535 40.894 0.641 RESID 91 (Y): H 9.145 9.145 8.454 0.691 RESID 92 (G): N 106.185 106.185 110.660 -4.475 RESID 92 (G): C 175.681 175.681 175.216 0.465 RESID 92 (G): CA 43.975 43.975 43.953 0.022 RESID 92 (G): H 8.730 8.730 9.214 -0.484 RESID 93 (Y): N 121.815 121.815 117.321 4.494 RESID 93 (Y): HA 3.975 3.975 4.479 -0.504 RESID 93 (Y): C 176.035 176.035 176.103 -0.068 RESID 93 (Y): CA 61.046 61.046 59.247 1.799 RESID 93 (Y): CB 38.425 38.425 38.213 0.212 RESID 93 (Y): H 8.711 8.711 8.979 -0.268 RESID 94 (D): N 115.507 115.507 118.907 -3.400 RESID 94 (D): HA 4.288 4.288 4.361 -0.073 RESID 94 (D): C 177.063 177.063 177.389 -0.326 RESID 94 (D): CA 53.011 53.011 53.246 -0.235 RESID 94 (D): CB 40.167 40.167 40.851 -0.684 RESID 94 (D): H 8.010 8.010 7.786 0.224 RESID 95 (G): N 107.196 107.196 107.084 0.112 RESID 95 (G): C 173.936 173.936 174.469 -0.533 RESID 95 (G): CA 45.392 45.392 44.987 0.404 RESID 95 (G): H 7.986 7.986 7.624 0.362 RESID 96 (K): N 121.258 121.258 121.684 -0.426 RESID 96 (K): HA 4.784 4.784 4.688 0.096 RESID 96 (K): CA 54.114 54.114 53.628 0.486 RESID 96 (K): CB 31.762 31.762 32.736 -0.974 RESID 96 (K): H 7.877 7.877 7.813 0.064 RESID 97 (P): C 177.170 177.170 175.485 1.685 RESID 97 (P): CA 63.137 63.137 62.431 0.706 RESID 97 (P): CB 32.240 32.240 30.663 1.577 RESID 98 (L): N 123.503 123.503 122.675 0.828 RESID 98 (L): HA 4.360 4.360 4.766 -0.406 RESID 98 (L): C 176.354 176.354 175.284 1.070 RESID 98 (L): CA 53.927 53.927 52.672 1.256 RESID 98 (L): CB 42.272 42.272 44.871 -2.599 RESID 98 (L): H 8.850 8.850 7.691 1.159 RESID 99 (D): N 122.212 122.212 123.057 -0.845 RESID 99 (D): HA 4.597 4.597 4.724 -0.127 RESID 99 (D): C 175.819 175.819 176.686 -0.867 RESID 99 (D): CA 53.856 53.856 54.742 -0.886 RESID 99 (D): CB 40.989 40.989 42.336 -1.347 RESID 99 (D): H 8.517 8.517 8.560 -0.043 RESID 100 (L): N 125.874 125.874 114.640 11.234 RESID 100 (L): HA 4.366 4.366 3.711 0.655 RESID 100 (L): C 178.426 178.426 177.881 0.545 RESID 100 (L): CA 53.631 53.631 56.422 -2.791 RESID 100 (L): CB 40.676 40.676 39.856 0.820 RESID 100 (L): H 8.281 8.281 8.344 -0.063 RESID 101 (G): N 110.604 110.604 107.882 2.722 RESID 101 (G): C 176.936 176.936 175.458 1.478 RESID 101 (G): CA 47.827 47.827 47.389 0.438 RESID 101 (G): H 8.914 8.914 8.105 0.809 RESID 102 (F): N 117.639 117.639 114.945 2.694 RESID 102 (F): HA 4.381 4.381 4.996 -0.615 RESID 102 (F): C 177.878 177.878 175.557 2.321 RESID 102 (F): CA 59.139 59.139 56.500 2.639 RESID 102 (F): CB 36.935 36.935 37.938 -1.003 RESID 102 (F): H 7.992 7.992 7.861 0.131 RESID 103 (C): N 121.136 121.136 117.764 3.372 RESID 103 (C): HA 4.385 4.385 4.551 -0.166 RESID 103 (C): C 172.780 172.780 176.947 -4.167 RESID 103 (C): CA 53.696 53.696 58.593 -4.897 RESID 103 (C): CB 34.237 34.237 28.187 6.050 RESID 103 (C): H 7.362 7.362 7.953 -0.591 RESID 104 (T): N 114.773 114.773 119.491 -4.718 RESID 104 (T): HA 3.984 3.984 4.025 -0.041 RESID 104 (T): C 176.624 176.624 176.181 0.443 RESID 104 (T): CA 65.180 65.180 66.337 -1.157 RESID 104 (T): CB 69.062 69.062 68.782 0.280 RESID 104 (T): H 7.864 7.864 7.933 -0.069 RESID 105 (L): N 119.785 119.785 118.976 0.809 RESID 105 (L): HA 4.331 4.331 4.305 0.026 RESID 105 (L): C 177.208 177.208 176.819 0.389 RESID 105 (L): CA 55.453 55.453 56.175 -0.722 RESID 105 (L): CB 41.293 41.293 39.420 1.873 RESID 105 (L): H 7.238 7.238 7.986 -0.748 RESID 106 (A): N 119.309 119.309 120.070 -0.761 RESID 106 (A): HA 4.527 4.527 4.402 0.125 RESID 106 (A): C 178.769 178.769 177.412 1.357 RESID 106 (A): CA 52.049 52.049 52.070 -0.021 RESID 106 (A): CB 18.820 18.820 20.363 -1.543 RESID 106 (A): H 7.432 7.432 7.551 -0.119 RESID 107 (G): N 109.793 109.793 107.419 2.374 RESID 107 (G): CA 47.119 47.119 45.038 2.080 RESID 107 (G): H 7.918 7.918 7.815 0.103 RESID 108 (I): HA 4.266 4.266 3.799 0.467 RESID 108 (I): CA 63.263 63.263 63.252 0.011 RESID 108 (I): CB 38.261 38.261 37.995 0.266 RESID 109 (R): HA 4.755 4.755 4.373 0.382 RESID 109 (R): C 181.344 181.344 178.180 3.164 RESID 109 (R): CA 55.939 55.939 56.940 -1.001 RESID 109 (R): CB 30.283 30.283 28.745 1.538 RESID 110 (E): N 122.944 122.944 120.563 2.381 RESID 110 (E): HA 3.617 3.617 4.096 -0.479 RESID 110 (E): C 177.797 177.797 178.444 -0.647 RESID 110 (E): CA 60.728 60.728 59.574 1.154 RESID 110 (E): CB 28.871 28.871 29.367 -0.496 RESID 110 (E): H 8.003 8.003 7.908 0.095 RESID 111 (V): N 117.101 117.101 117.898 -0.797 RESID 111 (V): HA 3.511 3.511 3.646 -0.135 RESID 111 (V): C 177.710 177.710 178.145 -0.435 RESID 111 (V): CA 66.430 66.430 66.323 0.107 RESID 111 (V): CB 31.213 31.213 31.006 0.206 RESID 111 (V): H 8.106 8.106 8.069 0.037 RESID 112 (D): N 122.242 122.242 118.921 3.321 RESID 112 (D): HA 4.304 4.304 4.324 -0.020 RESID 112 (D): C 176.912 176.912 177.873 -0.961 RESID 112 (D): CA 57.417 57.417 56.849 0.568 RESID 112 (D): CB 40.476 40.476 39.953 0.523 RESID 112 (D): H 7.401 7.401 8.035 -0.634 RESID 113 (C): N 120.819 120.819 120.178 0.641 RESID 113 (C): HA 3.309 3.309 4.115 -0.806 RESID 113 (C): C 175.270 175.270 176.796 -1.526 RESID 113 (C): CA 59.759 59.759 62.015 -2.256 RESID 113 (C): CB 33.835 33.835 26.409 7.426 RESID 113 (C): H 7.785 7.785 8.055 -0.270 RESID 114 (R): N 118.654 118.654 119.327 -0.673 RESID 114 (R): HA 3.641 3.641 3.840 -0.199 RESID 114 (R): C 179.018 179.018 178.318 0.700 RESID 114 (R): CA 60.193 60.193 59.423 0.770 RESID 114 (R): CB 29.713 29.713 30.023 -0.310 RESID 114 (R): H 8.142 8.142 8.100 0.042 RESID 115 (K): N 120.964 120.964 118.122 2.842 RESID 115 (K): HA 4.030 4.030 4.141 -0.111 RESID 115 (K): C 180.092 180.092 179.306 0.786 RESID 115 (K): CA 59.568 59.568 59.046 0.522 RESID 115 (K): CB 32.221 32.221 32.505 -0.284 RESID 115 (K): H 7.936 7.936 7.546 0.390 RESID 116 (D): N 121.690 121.690 119.521 2.169 RESID 116 (D): HA 4.513 4.513 4.631 -0.118 RESID 116 (D): C 179.419 179.419 178.312 1.107 RESID 116 (D): CA 57.237 57.237 56.756 0.481 RESID 116 (D): CB 40.648 40.648 40.835 -0.187 RESID 116 (D): H 8.558 8.558 7.716 0.842 RESID 117 (A): N 122.784 122.784 123.594 -0.810 RESID 117 (A): HA 4.023 4.023 4.181 -0.158 RESID 117 (A): C 178.789 178.789 179.019 -0.230 RESID 117 (A): CA 55.051 55.051 55.117 -0.066 RESID 117 (A): CB 19.175 19.175 18.672 0.503 RESID 117 (A): H 8.703 8.703 7.970 0.733 RESID 118 (Q): N 115.510 115.510 116.634 -1.124 RESID 118 (Q): HA 3.944 3.944 4.207 -0.263 RESID 118 (Q): C 178.745 178.745 177.371 1.374 RESID 118 (Q): CA 58.482 58.482 57.449 1.033 RESID 118 (Q): CB 28.397 28.397 28.509 -0.112 RESID 118 (Q): H 7.664 7.664 8.515 -0.851 RESID 119 (T): N 110.110 110.110 115.147 -5.037 RESID 119 (T): HA 4.237 4.237 4.164 0.073 RESID 119 (T): C 175.861 175.861 175.768 0.093 RESID 119 (T): CA 64.604 64.604 65.368 -0.764 RESID 119 (T): CB 69.716 69.716 69.004 0.712 RESID 119 (T): H 7.726 7.726 7.483 0.243 RESID 120 (C): N 118.523 118.523 120.725 -2.202 RESID 120 (C): HA 4.733 4.733 4.425 0.308 RESID 120 (C): C 175.165 175.165 175.158 0.007 RESID 120 (C): CA 52.973 52.973 59.187 -6.214 RESID 120 (C): CB 36.731 36.731 24.704 12.027 RESID 120 (C): H 7.756 7.756 7.911 -0.155 RESID 121 (D): N 119.081 119.081 122.614 -3.533 RESID 121 (D): HA 4.678 4.678 4.488 0.190 RESID 121 (D): CA 56.224 56.224 56.218 0.006 RESID 121 (D): CB 42.731 42.731 41.121 1.610 RESID 121 (D): H 7.354 7.354 8.451 -1.097 RESID 122 (K): HA 3.575 3.575 4.540 -0.965 RESID 122 (K): C 175.510 175.510 176.265 -0.755 RESID 122 (K): CA 57.839 57.839 57.052 0.787 RESID 122 (K): CB 30.750 30.750 34.570 -3.820 RESID 123 (K): N 119.980 119.980 117.592 2.388 RESID 123 (K): HA 4.294 4.294 4.576 -0.282 RESID 123 (K): C 176.968 176.968 177.709 -0.741 RESID 123 (K): CA 55.904 55.904 56.968 -1.065 RESID 123 (K): CB 33.232 33.232 33.912 -0.680 RESID 123 (K): H 7.799 7.799 8.337 -0.538 RESID 124 (Y): N 122.378 122.378 121.984 0.394 RESID 124 (Y): HA 3.895 3.895 4.222 -0.327 RESID 124 (Y): C 177.126 177.126 177.710 -0.584 RESID 124 (Y): CA 60.211 60.211 61.515 -1.304 RESID 124 (Y): CB 38.271 38.271 38.553 -0.282 RESID 124 (Y): H 8.536 8.536 8.484 0.052 RESID 125 (E): N 118.610 118.610 117.922 0.688 RESID 125 (E): HA 4.268 4.268 4.059 0.209 RESID 125 (E): C 177.387 177.387 178.526 -1.139 RESID 125 (E): CA 55.759 55.759 58.140 -2.381 RESID 125 (E): CB 27.321 27.321 28.430 -1.109 RESID 125 (E): H 8.385 8.385 8.744 -0.359 RESID 126 (S): N 115.949 115.949 116.059 -0.110 RESID 126 (S): HA 3.959 3.959 4.179 -0.220 RESID 126 (S): C 176.047 176.047 175.852 0.195 RESID 126 (S): CA 62.439 62.439 61.382 1.057 RESID 126 (S): CB 63.299 63.299 62.624 0.675 RESID 126 (S): H 7.823 7.823 8.124 -0.301 RESID 127 (D): N 120.920 120.920 121.070 -0.150 RESID 127 (D): HA 4.407 4.407 4.300 0.107 RESID 127 (D): C 178.234 178.234 178.345 -0.111 RESID 127 (D): CA 57.411 57.411 57.456 -0.045 RESID 127 (D): CB 39.716 39.716 40.826 -1.110 RESID 127 (D): H 8.683 8.683 7.813 0.870 RESID 128 (K): N 121.753 121.753 118.541 3.212 RESID 128 (K): HA 4.004 4.004 4.022 -0.018 RESID 128 (K): C 179.395 179.395 178.915 0.480 RESID 128 (K): CA 59.471 59.471 58.596 0.875 RESID 128 (K): CB 32.401 32.401 31.782 0.619 RESID 128 (K): H 7.771 7.771 7.379 0.392 RESID 129 (C): N 120.109 120.109 120.296 -0.187 RESID 129 (C): HA 4.194 4.194 4.209 -0.015 RESID 129 (C): C 176.779 176.779 176.838 -0.059 RESID 129 (C): CA 59.790 59.790 61.688 -1.898 RESID 129 (C): CB 36.879 36.879 25.755 11.124 RESID 129 (C): H 7.973 7.973 8.195 -0.222 RESID 130 (L): N 121.804 121.804 121.738 0.066 RESID 130 (L): HA 4.090 4.090 3.955 0.135 RESID 130 (L): C 179.373 179.373 178.372 1.001 RESID 130 (L): CA 57.368 57.368 58.786 -1.418 RESID 130 (L): CB 42.098 42.098 41.904 0.194 RESID 130 (L): H 8.666 8.666 8.264 0.402 RESID 131 (N): N 118.535 118.535 116.278 2.257 RESID 131 (N): HA 4.238 4.238 4.457 -0.219 RESID 131 (N): C 177.830 177.830 177.471 0.359 RESID 131 (N): CA 56.256 56.256 55.932 0.324 RESID 131 (N): CB 37.817 37.817 37.650 0.167 RESID 131 (N): H 8.438 8.438 7.783 0.655 RESID 132 (A): N 121.485 121.485 122.729 -1.244 RESID 132 (A): HA 4.219 4.219 4.231 -0.012 RESID 132 (A): C 180.726 180.726 179.271 1.455 RESID 132 (A): CA 54.963 54.963 54.550 0.413 RESID 132 (A): CB 17.821 17.821 18.651 -0.830 RESID 132 (A): H 7.541 7.541 7.580 -0.039 RESID 133 (I): N 120.979 120.979 117.586 3.393 RESID 133 (I): HA 3.931 3.931 3.913 0.018 RESID 133 (I): C 178.114 178.114 177.363 0.751 RESID 133 (I): CA 63.353 63.353 62.310 1.043 RESID 133 (I): CB 36.454 36.454 37.587 -1.133 RESID 133 (I): H 7.551 7.551 7.973 -0.422 RESID 134 (K): N 121.415 121.415 119.210 2.205 RESID 134 (K): HA 3.588 3.588 4.192 -0.604 RESID 134 (K): C 179.561 179.561 178.633 0.928 RESID 134 (K): CA 60.108 60.108 59.089 1.019 RESID 134 (K): CB 32.161 32.161 32.021 0.140 RESID 134 (K): H 8.414 8.414 7.559 0.855 RESID 135 (E): N 116.099 116.099 119.218 -3.119 RESID 135 (E): HA 3.929 3.929 4.176 -0.247 RESID 135 (E): C 178.239 178.239 178.011 0.228 RESID 135 (E): CA 58.646 58.646 58.654 -0.008 RESID 135 (E): CB 29.638 29.638 28.626 1.012 RESID 135 (E): H 7.473 7.473 8.036 -0.563 RESID 136 (K): N 119.805 119.805 118.587 1.218 RESID 136 (K): HA 3.906 3.906 3.849 0.057 RESID 136 (K): C 177.600 177.600 177.440 0.160 RESID 136 (K): CA 58.749 58.749 58.254 0.495 RESID 136 (K): CB 33.238 33.238 31.803 1.435 RESID 136 (K): H 7.540 7.540 7.461 0.079 RESID 137 (Y): N 114.768 114.768 115.615 -0.847 RESID 137 (Y): HA 4.523 4.523 4.645 -0.122 RESID 137 (Y): C 174.690 174.690 174.841 -0.151 RESID 137 (Y): CA 58.359 58.359 56.086 2.273 RESID 137 (Y): CB 38.328 38.328 37.719 0.609 RESID 137 (Y): H 7.488 7.488 7.189 0.299 RESID 138 (K): N 123.694 123.694 122.565 1.129 RESID 138 (K): HA 4.501 4.501 4.500 0.001 RESID 138 (K): CA 55.282 55.282 54.469 0.813 RESID 138 (K): CB 32.124 32.124 32.005 0.119 RESID 138 (K): H 7.217 7.217 7.244 -0.027 RESID 139 (P): HA 4.452 4.452 4.511 -0.059 RESID 139 (P): C 176.974 176.974 175.820 1.154 RESID 139 (P): CA 63.189 63.189 63.416 -0.227 RESID 139 (P): CB 32.251 32.251 30.290 1.961 RESID 140 (V): N 121.098 121.098 118.744 2.354 RESID 140 (V): HA 4.102 4.102 4.253 -0.151 RESID 140 (V): C 176.207 176.207 175.358 0.849 RESID 140 (V): CA 62.356 62.356 61.620 0.736 RESID 140 (V): CB 33.256 33.256 32.830 0.427 RESID 140 (V): H 8.272 8.272 8.062 0.210 RESID 141 (V): N 124.167 124.167 122.530 1.637 RESID 141 (V): HA 4.122 4.122 4.046 0.076 RESID 141 (V): C 175.415 175.415 175.981 -0.566 RESID 141 (V): CA 61.731 61.731 62.948 -1.217 RESID 141 (V): CB 33.145 33.145 31.414 1.731 RESID 141 (V): H 8.142 8.142 7.476 0.666 RESID 142 (D): N 126.737 126.737 129.903 -3.166 RESID 142 (D): HA 4.812 4.812 4.756 0.056 RESID 142 (D): CA 52.217 52.217 52.357 -0.140 RESID 142 (D): CB 41.368 41.368 41.846 -0.478 RESID 142 (D): H 8.419 8.419 8.468 -0.049 RESID 143 (P): HA 4.411 4.411 4.371 0.040 RESID 143 (P): C 176.662 176.662 175.661 1.001 RESID 143 (P): CA 63.247 63.247 63.413 -0.166 RESID 143 (P): CB 32.310 32.310 31.906 0.404 RESID 144 (N): N 119.287 119.287 123.681 -4.394 RESID 144 (N): HA 4.947 4.947 4.887 0.060 RESID 144 (N): CA 51.633 51.633 49.884 1.749 RESID 144 (N): CB 38.859 38.859 38.446 0.413 RESID 144 (N): H 8.432 8.432 8.204 0.228 RESID 145 (P): HA 4.680 4.680 4.624 0.056 RESID 145 (P): CA 61.640 61.640 62.335 -0.695 RESID 145 (P): CB 30.918 30.918 31.244 -0.326 RESID 146 (P): HA 4.377 4.377 4.272 0.105 RESID 146 (P): C 175.876 175.876 176.637 -0.761 RESID 146 (P): CA 63.174 63.174 63.715 -0.541 RESID 146 (P): CB 31.939 31.939 31.774 0.165 N HA C CA CB H RESID 28 (V): -4.197 -0.228 1.088 0.409 -0.407 0.201 RESID 29 (F): -5.475 -0.010 0.442 -0.596 0.365 -0.478 RESID 30 (D): -4.559 0.217 ----- -0.123 -1.426 0.142 RESID 31 (P): ----- 0.013 ----- -0.732 -0.693 ----- RESID 32 (P): ----- -0.092 1.429 -0.282 1.186 ----- RESID 33 (T): -4.830 -0.225 0.786 0.594 0.039 -0.107 RESID 34 (Q): -3.410 0.582 0.940 -0.453 1.425 -0.210 RESID 35 (Y): 2.264 0.172 -0.025 0.161 0.537 1.136 RESID 36 (G): -0.466 ----- -0.295 -0.783 ----- 0.194 RESID 37 (Y): 0.399 -0.248 1.191 4.130 0.224 1.318 RESID 38 (D): 1.711 -0.116 -0.024 -0.190 -0.262 0.014 RESID 39 (G): -6.144 ----- 0.319 0.215 ----- -0.323 RESID 40 (K): 0.169 -0.348 ----- 0.047 -2.006 0.083 RESID 41 (P): ----- 0.478 0.379 0.654 -0.079 ----- RESID 42 (L): 1.503 -0.104 -1.078 -0.197 0.460 0.370 RESID 43 (D): -2.018 -0.180 -0.112 -0.317 -0.433 -0.183 RESID 44 (A): 0.020 -0.175 0.520 0.586 -0.359 0.052 RESID 45 (S): 0.341 0.036 1.396 -0.091 -0.177 -0.080 RESID 46 (F): 3.234 -0.151 0.163 -0.334 0.368 0.168 RESID 47 (C): -3.759 -0.023 0.530 -5.258 10.450 -0.090 RESID 48 (R): -0.230 0.089 0.609 0.074 0.845 -0.087 RESID 49 (T): -6.265 0.084 0.158 -0.809 -0.047 -0.132 RESID 50 (A): 0.071 0.157 0.526 -0.756 -1.251 -0.107 RESID 51 (G): 3.675 ----- ----- 1.166 ----- 0.544 RESID 52 (S): ----- 0.059 0.094 -0.076 -0.195 ----- RESID 53 (R): 0.428 0.133 -1.804 0.082 0.428 0.058 RESID 54 (E): 1.651 -0.354 -0.170 1.375 -0.498 -0.274 RESID 55 (K): 0.314 -0.233 0.481 1.434 -0.727 1.154 RESID 56 (D): 2.526 -0.272 -1.154 0.734 -0.552 -0.545 RESID 57 (C): 0.862 0.194 -0.422 -0.954 8.284 0.072 RESID 58 (R): 1.806 -0.302 0.823 0.965 -0.090 0.704 RESID 59 (K): 1.695 -0.141 0.207 0.955 -0.009 0.040 RESID 60 (D): 1.491 -0.088 0.972 0.056 -0.243 0.497 RESID 61 (V): 2.119 -0.312 -0.060 0.714 -0.108 0.536 RESID 62 (Q): 0.763 -0.214 0.235 0.920 0.249 0.057 RESID 63 (A): -2.353 0.004 0.200 0.534 -0.421 -0.310 RESID 64 (C): 0.404 0.398 -2.349 -5.890 8.035 -0.184 RESID 65 (D): -4.533 -0.057 -0.928 -0.270 -0.173 -0.630 RESID 66 (K): -1.078 0.427 -2.830 -3.204 -0.083 -0.575 RESID 67 (K): 13.150 0.183 -1.127 -0.468 2.655 0.158 RESID 68 (Y): -4.003 0.268 -0.074 -1.346 1.576 -0.248 RESID 69 (D): -0.670 0.020 -0.036 -2.103 -1.811 -0.058 RESID 70 (D): -4.797 -0.023 -0.188 -0.113 -0.662 -0.413 RESID 71 (Q): 1.095 0.017 -0.215 0.060 -0.018 -0.197 RESID 72 (G): 2.295 ----- -0.311 0.811 ----- 0.229 RESID 73 (R): 1.744 -0.119 1.311 1.650 -0.929 0.373 RESID 74 (E): 2.188 -0.065 1.010 0.405 0.190 0.049 RESID 75 (T): 0.137 -0.264 -0.366 -0.152 0.633 -0.420 RESID 76 (A): -0.680 0.022 2.411 0.440 -0.229 0.048 RESID 77 (C): -0.014 0.354 -0.489 -2.070 10.060 0.804 RESID 78 (A): 4.706 -0.023 -0.397 0.819 1.235 -0.430 RESID 79 (K): -0.504 -0.351 0.801 1.172 0.058 -0.073 RESID 80 (G): -2.970 ----- 0.484 -0.204 ----- 0.232 RESID 81 (I): 1.063 -0.093 -0.659 0.379 0.484 0.072 RESID 82 (R): 0.084 -0.283 -0.454 1.088 0.835 -0.023 RESID 83 (E): -4.138 -0.047 -0.806 -0.047 0.331 0.168 RESID 84 (K): -1.012 -0.085 0.892 0.904 0.757 -0.241 RESID 85 (Y): -1.827 0.051 0.114 1.007 0.118 -0.105 RESID 86 (K): -2.661 0.065 ----- -1.085 -0.926 -0.241 RESID 87 (P): ----- -0.166 0.536 0.662 -0.161 ----- RESID 88 (A): 1.895 -0.045 0.769 -0.002 2.184 0.172 RESID 89 (V): 1.181 -0.536 0.774 1.606 -1.834 0.451 RESID 90 (V): 8.376 -0.379 0.222 -0.301 0.369 0.331 RESID 91 (Y): -0.389 -0.181 0.113 0.562 0.641 0.691 RESID 92 (G): -4.475 ----- 0.465 0.022 ----- -0.484 RESID 93 (Y): 4.494 -0.504 -0.068 1.799 0.212 -0.268 RESID 94 (D): -3.400 -0.073 -0.326 -0.235 -0.684 0.224 RESID 95 (G): 0.112 ----- -0.533 0.404 ----- 0.362 RESID 96 (K): -0.426 0.096 ----- 0.486 -0.974 0.064 RESID 97 (P): ----- ----- 1.685 0.706 1.577 ----- RESID 98 (L): 0.828 -0.406 1.070 1.256 -2.599 1.159 RESID 99 (D): -0.845 -0.127 -0.867 -0.886 -1.347 -0.043 RESID 100 (L): 11.234 0.655 0.545 -2.791 0.820 -0.063 RESID 101 (G): 2.722 ----- 1.478 0.438 ----- 0.809 RESID 102 (F): 2.694 -0.615 2.321 2.639 -1.003 0.131 RESID 103 (C): 3.372 -0.166 -4.167 -4.897 6.050 -0.591 RESID 104 (T): -4.718 -0.041 0.443 -1.157 0.280 -0.069 RESID 105 (L): 0.809 0.026 0.389 -0.722 1.873 -0.748 RESID 106 (A): -0.761 0.125 1.357 -0.021 -1.543 -0.119 RESID 107 (G): 2.374 ----- ----- 2.080 ----- 0.103 RESID 108 (I): ----- 0.467 ----- 0.011 0.266 ----- RESID 109 (R): ----- 0.382 3.164 -1.001 1.538 ----- RESID 110 (E): 2.381 -0.479 -0.647 1.154 -0.496 0.095 RESID 111 (V): -0.797 -0.135 -0.435 0.107 0.206 0.037 RESID 112 (D): 3.321 -0.020 -0.961 0.568 0.523 -0.634 RESID 113 (C): 0.641 -0.806 -1.526 -2.256 7.426 -0.270 RESID 114 (R): -0.673 -0.199 0.700 0.770 -0.310 0.042 RESID 115 (K): 2.842 -0.111 0.786 0.522 -0.284 0.390 RESID 116 (D): 2.169 -0.118 1.107 0.481 -0.187 0.842 RESID 117 (A): -0.810 -0.158 -0.230 -0.066 0.503 0.733 RESID 118 (Q): -1.124 -0.263 1.374 1.033 -0.112 -0.851 RESID 119 (T): -5.037 0.073 0.093 -0.764 0.712 0.243 RESID 120 (C): -2.202 0.308 0.007 -6.214 12.027 -0.155 RESID 121 (D): -3.533 0.190 ----- 0.006 1.610 -1.097 RESID 122 (K): ----- -0.965 -0.755 0.787 -3.820 ----- RESID 123 (K): 2.388 -0.282 -0.741 -1.065 -0.680 -0.538 RESID 124 (Y): 0.394 -0.327 -0.584 -1.304 -0.282 0.052 RESID 125 (E): 0.688 0.209 -1.139 -2.381 -1.109 -0.359 RESID 126 (S): -0.110 -0.220 0.195 1.057 0.675 -0.301 RESID 127 (D): -0.150 0.107 -0.111 -0.045 -1.110 0.870 RESID 128 (K): 3.212 -0.018 0.480 0.875 0.619 0.392 RESID 129 (C): -0.187 -0.015 -0.059 -1.898 11.124 -0.222 RESID 130 (L): 0.066 0.135 1.001 -1.418 0.194 0.402 RESID 131 (N): 2.257 -0.219 0.359 0.324 0.167 0.655 RESID 132 (A): -1.244 -0.012 1.455 0.413 -0.830 -0.039 RESID 133 (I): 3.393 0.018 0.751 1.043 -1.133 -0.422 RESID 134 (K): 2.205 -0.604 0.928 1.019 0.140 0.855 RESID 135 (E): -3.119 -0.247 0.228 -0.008 1.012 -0.563 RESID 136 (K): 1.218 0.057 0.160 0.495 1.435 0.079 RESID 137 (Y): -0.847 -0.122 -0.151 2.273 0.609 0.299 RESID 138 (K): 1.129 0.001 ----- 0.813 0.119 -0.027 RESID 139 (P): ----- -0.059 1.154 -0.227 1.961 ----- RESID 140 (V): 2.354 -0.151 0.849 0.736 0.427 0.210 RESID 141 (V): 1.637 0.076 -0.566 -1.217 1.731 0.666 RESID 142 (D): -3.166 0.056 ----- -0.140 -0.478 -0.049 RESID 143 (P): ----- 0.040 1.001 -0.166 0.404 ----- RESID 144 (N): -4.394 0.060 ----- 1.749 0.413 0.228 RESID 145 (P): ----- 0.056 ----- -0.695 -0.326 ----- RESID 146 (P): ----- 0.105 -0.761 -0.541 0.165 ----- DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 107 Average Difference: -0.078 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 128 Average Difference: 0.024 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 107 Average Difference: -0.169 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 120 Average Difference: 0.067 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 2.696 ppm Count: 111 Average Difference: -0.694 +/- 2.617 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 107 Average Difference: -0.061 +/- 0.446 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 126.299 -5.258 RESID 27 (D): HA 4.638 4.638 4.797 -0.159 RESID 27 (D): C 175.878 175.878 175.429 0.449 RESID 27 (D): CA 54.382 54.382 53.869 0.513 RESID 27 (D): CB 41.729 41.729 40.716 1.013 RESID 27 (D): H 8.639 8.639 8.625 0.014 RESID 28 (V): N 119.901 119.901 118.077 1.824 RESID 28 (V): HA 4.033 4.033 4.330 -0.297 RESID 28 (V): C 175.521 175.521 174.866 0.655 RESID 28 (V): CA 62.216 62.216 62.002 0.214 RESID 28 (V): CB 33.003 33.003 30.240 2.763 RESID 28 (V): H 8.113 8.113 7.462 0.651 RESID 29 (F): N 123.707 123.707 126.475 -2.768 RESID 29 (F): HA 4.656 4.656 4.719 -0.063 RESID 29 (F): C 174.874 174.874 175.466 -0.592 RESID 29 (F): CA 57.159 57.159 56.825 0.334 RESID 29 (F): CB 39.795 39.795 40.683 -0.888 RESID 29 (F): H 8.255 8.255 8.087 0.168 RESID 30 (D): N 124.203 124.203 122.013 2.190 RESID 30 (D): HA 4.838 4.838 4.768 0.070 RESID 30 (D): CA 52.385 52.385 52.877 -0.492 RESID 30 (D): CB 40.801 40.801 41.582 -0.781 RESID 30 (D): H 8.226 8.226 8.504 -0.278 RESID 31 (P): HA 4.537 4.537 4.552 -0.015 RESID 31 (P): CA 61.664 61.664 62.264 -0.600 RESID 31 (P): CB 30.826 30.826 31.541 -0.715 RESID 32 (P): HA 4.426 4.426 4.492 -0.066 RESID 32 (P): C 177.226 177.226 176.139 1.087 RESID 32 (P): CA 63.169 63.169 63.180 -0.011 RESID 32 (P): CB 31.948 31.948 30.188 1.760 RESID 33 (T): N 114.158 114.158 115.099 -0.941 RESID 33 (T): HA 4.195 4.195 4.348 -0.153 RESID 33 (T): C 174.468 174.468 175.083 -0.615 RESID 33 (T): CA 62.110 62.110 63.324 -1.214 RESID 33 (T): CB 69.975 69.975 69.200 0.775 RESID 33 (T): H 8.096 8.096 8.417 -0.321 RESID 34 (Q): N 122.411 122.411 119.843 2.568 RESID 34 (Q): HA 4.263 4.263 4.011 0.252 RESID 34 (Q): C 175.445 175.445 176.936 -1.491 RESID 34 (Q): CA 55.763 55.763 55.850 -0.087 RESID 34 (Q): CB 29.691 29.691 28.483 1.208 RESID 34 (Q): H 8.278 8.278 7.736 0.542 RESID 35 (Y): N 121.048 121.048 116.771 4.277 RESID 35 (Y): HA 4.520 4.520 3.895 0.625 RESID 35 (Y): C 176.314 176.314 176.417 -0.103 RESID 35 (Y): CA 57.972 57.972 60.528 -2.556 RESID 35 (Y): CB 38.936 38.936 36.853 2.083 RESID 35 (Y): H 8.227 8.227 8.488 -0.261 RESID 36 (G): N 109.711 109.711 107.177 2.534 RESID 36 (G): C 174.128 174.128 173.452 0.676 RESID 36 (G): CA 45.212 45.212 45.322 -0.110 RESID 36 (G): H 8.247 8.247 8.332 -0.085 RESID 37 (Y): N 120.302 120.302 120.557 -0.255 RESID 37 (Y): HA 4.482 4.482 4.916 -0.434 RESID 37 (Y): C 175.864 175.864 174.948 0.916 RESID 37 (Y): CA 58.541 58.541 55.234 3.307 RESID 37 (Y): CB 38.715 38.715 39.679 -0.964 RESID 37 (Y): H 8.101 8.101 7.183 0.918 RESID 38 (D): N 121.883 121.883 121.010 0.873 RESID 38 (D): HA 4.486 4.486 4.157 0.329 RESID 38 (D): C 176.538 176.538 175.229 1.309 RESID 38 (D): CA 54.223 54.223 54.790 -0.567 RESID 38 (D): CB 40.988 40.988 40.903 0.085 RESID 38 (D): H 8.266 8.266 8.157 0.109 RESID 39 (G): N 107.705 107.705 111.017 -3.312 RESID 39 (G): C 173.822 173.822 173.100 0.722 RESID 39 (G): CA 45.404 45.404 44.624 0.780 RESID 39 (G): H 7.647 7.647 7.393 0.254 RESID 40 (K): N 121.621 121.621 121.535 0.086 RESID 40 (K): HA 4.575 4.575 4.830 -0.255 RESID 40 (K): CA 54.100 54.100 52.491 1.609 RESID 40 (K): CB 32.510 32.510 33.504 -0.994 RESID 40 (K): H 7.908 7.908 7.302 0.606 RESID 41 (P): HA 4.352 4.352 4.734 -0.382 RESID 41 (P): C 176.806 176.806 176.962 -0.156 RESID 41 (P): CA 62.758 62.758 64.231 -1.473 RESID 41 (P): CB 32.314 32.314 32.557 -0.243 RESID 42 (L): N 123.488 123.488 119.439 4.049 RESID 42 (L): HA 4.049 4.049 4.570 -0.521 RESID 42 (L): C 174.973 174.973 174.514 0.459 RESID 42 (L): CA 55.436 55.436 54.577 0.859 RESID 42 (L): CB 42.093 42.093 43.341 -1.248 RESID 42 (L): H 8.499 8.499 7.625 0.874 RESID 43 (D): N 123.354 123.354 123.724 -0.370 RESID 43 (D): HA 4.498 4.498 4.745 -0.247 RESID 43 (D): C 175.947 175.947 176.904 -0.957 RESID 43 (D): CA 52.858 52.858 52.689 0.169 RESID 43 (D): CB 42.221 42.221 44.140 -1.919 RESID 43 (D): H 7.789 7.789 8.082 -0.293 RESID 44 (A): N 120.147 120.147 122.997 -2.850 RESID 44 (A): HA 3.986 3.986 4.128 -0.142 RESID 44 (A): C 179.476 179.476 178.757 0.719 RESID 44 (A): CA 55.163 55.163 54.313 0.849 RESID 44 (A): CB 18.387 18.387 18.869 -0.482 RESID 44 (A): H 8.561 8.561 8.629 -0.068 RESID 45 (S): N 115.037 115.037 114.518 0.519 RESID 45 (S): HA 4.151 4.151 4.168 -0.017 RESID 45 (S): C 177.191 177.191 176.256 0.935 RESID 45 (S): CA 61.629 61.629 61.419 0.210 RESID 45 (S): CB 62.804 62.804 62.883 -0.079 RESID 45 (S): H 8.466 8.466 8.196 0.270 RESID 46 (F): N 125.030 125.030 121.474 3.556 RESID 46 (F): HA 4.231 4.231 4.374 -0.143 RESID 46 (F): C 176.850 176.850 177.117 -0.267 RESID 46 (F): CA 60.806 60.806 60.788 0.017 RESID 46 (F): CB 39.881 39.881 39.473 0.408 RESID 46 (F): H 8.034 8.034 7.888 0.146 RESID 47 (C): N 113.943 113.943 118.157 -4.214 RESID 47 (C): HA 4.251 4.251 4.203 0.048 RESID 47 (C): C 176.449 176.449 175.997 0.452 RESID 47 (C): CA 53.600 53.600 59.399 -5.799 RESID 47 (C): CB 36.391 36.391 25.786 10.605 RESID 47 (C): H 7.691 7.691 7.780 -0.089 RESID 48 (R): N 119.958 119.958 120.868 -0.910 RESID 48 (R): HA 4.080 4.080 4.073 0.007 RESID 48 (R): C 177.904 177.904 177.440 0.464 RESID 48 (R): CA 58.907 58.907 58.404 0.503 RESID 48 (R): CB 30.171 30.171 29.590 0.581 RESID 48 (R): H 7.628 7.628 7.616 0.012 RESID 49 (T): N 106.445 106.445 108.707 -2.262 RESID 49 (T): HA 4.385 4.385 4.345 0.040 RESID 49 (T): C 174.758 174.758 174.801 -0.043 RESID 49 (T): CA 61.573 61.573 62.442 -0.869 RESID 49 (T): CB 68.794 68.794 68.739 0.055 RESID 49 (T): H 7.307 7.307 7.370 -0.063 RESID 50 (A): N 122.242 122.242 122.493 -0.251 RESID 50 (A): HA 4.404 4.404 4.341 0.063 RESID 50 (A): C 178.554 178.554 178.474 0.080 RESID 50 (A): CA 52.381 52.381 53.330 -0.949 RESID 50 (A): CB 18.395 18.395 20.173 -1.778 RESID 50 (A): H 7.401 7.401 7.431 -0.030 RESID 51 (G): N 110.604 110.604 106.848 3.756 RESID 51 (G): CA 47.022 47.022 46.550 0.472 RESID 51 (G): H 8.285 8.285 7.868 0.417 RESID 52 (S): HA 4.382 4.382 4.199 0.183 RESID 52 (S): C 175.774 175.774 175.428 0.346 RESID 52 (S): CA 60.803 60.803 60.834 -0.031 RESID 52 (S): CB 62.827 62.827 63.137 -0.310 RESID 53 (R): N 119.682 119.682 120.286 -0.604 RESID 53 (R): HA 4.880 4.880 4.710 0.170 RESID 53 (R): C 175.796 175.796 176.138 -0.342 RESID 53 (R): CA 55.738 55.738 55.042 0.696 RESID 53 (R): CB 30.237 30.237 30.005 0.232 RESID 53 (R): H 7.894 7.894 8.164 -0.270 RESID 54 (E): N 122.318 122.318 121.997 0.321 RESID 54 (E): HA 3.595 3.595 4.066 -0.471 RESID 54 (E): C 177.523 177.523 177.848 -0.325 RESID 54 (E): CA 61.223 61.223 59.812 1.411 RESID 54 (E): CB 28.937 28.937 29.600 -0.663 RESID 54 (E): H 7.730 7.730 7.708 0.022 RESID 55 (K): N 118.377 118.377 117.570 0.807 RESID 55 (K): HA 3.828 3.828 4.069 -0.241 RESID 55 (K): C 179.205 179.205 178.758 0.447 RESID 55 (K): CA 60.427 60.427 59.314 1.113 RESID 55 (K): CB 31.601 31.601 32.094 -0.493 RESID 55 (K): H 8.659 8.659 8.471 0.188 RESID 56 (D): N 121.614 121.614 119.287 2.327 RESID 56 (D): HA 4.311 4.311 4.580 -0.269 RESID 56 (D): C 177.393 177.393 177.725 -0.332 RESID 56 (D): CA 57.316 57.316 56.806 0.510 RESID 56 (D): CB 40.423 40.423 41.059 -0.636 RESID 56 (D): H 7.646 7.646 8.084 -0.438 RESID 57 (C): N 120.345 120.345 119.501 0.844 RESID 57 (C): HA 3.601 3.601 4.262 -0.661 RESID 57 (C): C 175.772 175.772 176.555 -0.783 RESID 57 (C): CA 60.197 60.197 59.982 0.215 RESID 57 (C): CB 33.966 33.966 25.939 8.027 RESID 57 (C): H 8.042 8.042 7.912 0.130 RESID 58 (R): N 120.293 120.293 119.988 0.305 RESID 58 (R): HA 3.676 3.676 3.921 -0.245 RESID 58 (R): C 179.633 179.633 178.608 1.025 RESID 58 (R): CA 60.386 60.386 59.359 1.027 RESID 58 (R): CB 29.841 29.841 29.329 0.512 RESID 58 (R): H 8.531 8.531 8.486 0.045 RESID 59 (K): N 121.166 121.166 119.034 2.132 RESID 59 (K): HA 4.036 4.036 4.075 -0.039 RESID 59 (K): C 179.220 179.220 178.472 0.748 RESID 59 (K): CA 59.530 59.530 59.440 0.090 RESID 59 (K): CB 32.110 32.110 32.126 -0.016 RESID 59 (K): H 7.633 7.633 7.668 -0.035 RESID 60 (D): N 122.166 122.166 120.123 2.043 RESID 60 (D): HA 4.431 4.431 4.521 -0.090 RESID 60 (D): C 179.709 179.709 178.519 1.190 RESID 60 (D): CA 57.703 57.703 57.032 0.670 RESID 60 (D): CB 40.672 40.672 41.151 -0.479 RESID 60 (D): H 8.221 8.221 7.770 0.451 RESID 61 (V): N 121.312 121.312 118.904 2.408 RESID 61 (V): HA 3.401 3.401 3.784 -0.383 RESID 61 (V): C 178.339 178.339 176.511 1.828 RESID 61 (V): CA 67.133 67.133 65.242 1.891 RESID 61 (V): CB 31.657 31.657 32.015 -0.358 RESID 61 (V): H 8.916 8.916 8.054 0.862 RESID 62 (Q): N 119.166 119.166 117.508 1.658 RESID 62 (Q): HA 3.942 3.942 4.171 -0.229 RESID 62 (Q): C 177.293 177.293 177.447 -0.154 RESID 62 (Q): CA 58.280 58.280 57.774 0.506 RESID 62 (Q): CB 28.371 28.371 28.469 -0.098 RESID 62 (Q): H 7.697 7.697 7.548 0.149 RESID 63 (A): N 118.964 118.964 120.794 -1.830 RESID 63 (A): HA 4.242 4.242 4.312 -0.070 RESID 63 (A): C 177.221 177.221 177.644 -0.423 RESID 63 (A): CA 53.137 53.137 53.007 0.130 RESID 63 (A): CB 18.897 18.897 19.266 -0.369 RESID 63 (A): H 7.508 7.508 7.994 -0.486 RESID 64 (C): N 119.081 119.081 118.206 0.875 RESID 64 (C): HA 4.953 4.953 4.450 0.503 RESID 64 (C): C 172.052 172.052 175.131 -3.079 RESID 64 (C): CA 51.880 51.880 58.704 -6.824 RESID 64 (C): CB 34.328 34.328 25.242 9.086 RESID 64 (C): H 7.354 7.354 7.729 -0.375 RESID 65 (D): N 124.167 124.167 126.274 -2.107 RESID 65 (D): HA 4.325 4.325 4.460 -0.135 RESID 65 (D): C 176.496 176.496 175.875 0.621 RESID 65 (D): CA 56.724 56.724 56.647 0.077 RESID 65 (D): CB 41.313 41.313 41.797 -0.484 RESID 65 (D): H 8.142 8.142 8.483 -0.341 RESID 66 (K): N 118.844 118.844 118.416 0.428 RESID 66 (K): HA 4.524 4.524 4.791 -0.267 RESID 66 (K): C 175.586 175.586 176.309 -0.723 RESID 66 (K): CA 55.275 55.275 55.323 -0.048 RESID 66 (K): CB 32.598 32.598 33.097 -0.499 RESID 66 (K): H 7.858 7.858 8.230 -0.372 RESID 67 (K): N 126.081 126.081 122.439 3.642 RESID 67 (K): HA 3.915 3.915 4.271 -0.356 RESID 67 (K): C 174.665 174.665 175.650 -0.985 RESID 67 (K): CA 57.827 57.827 56.422 1.405 RESID 67 (K): CB 34.059 34.059 32.867 1.192 RESID 67 (K): H 8.790 8.790 8.932 -0.142 RESID 68 (Y): N 114.138 114.138 116.107 -1.969 RESID 68 (Y): HA 5.259 5.259 4.815 0.444 RESID 68 (Y): C 175.767 175.767 175.425 0.342 RESID 68 (Y): CA 55.880 55.880 56.851 -0.971 RESID 68 (Y): CB 42.363 42.363 41.383 0.980 RESID 68 (Y): H 7.294 7.294 7.479 -0.185 RESID 69 (D): N 121.807 121.807 122.134 -0.327 RESID 69 (D): HA 4.640 4.640 4.818 -0.178 RESID 69 (D): C 177.812 177.812 177.392 0.420 RESID 69 (D): CA 52.110 52.110 53.333 -1.223 RESID 69 (D): CB 41.440 41.440 43.833 -2.393 RESID 69 (D): H 8.995 8.995 9.128 -0.133 RESID 70 (D): N 116.686 116.686 120.411 -3.725 RESID 70 (D): HA 4.424 4.424 4.489 -0.065 RESID 70 (D): C 177.054 177.054 176.763 0.291 RESID 70 (D): CA 56.381 56.381 56.654 -0.273 RESID 70 (D): CB 40.248 40.248 40.785 -0.537 RESID 70 (D): H 8.369 8.369 8.894 -0.525 RESID 71 (Q): N 117.949 117.949 117.081 0.868 RESID 71 (Q): HA 4.456 4.456 4.479 -0.023 RESID 71 (Q): C 176.273 176.273 176.930 -0.657 RESID 71 (Q): CA 55.367 55.367 54.971 0.396 RESID 71 (Q): CB 29.330 29.330 28.731 0.599 RESID 71 (Q): H 8.274 8.274 7.995 0.279 RESID 72 (G): N 108.369 108.369 107.105 1.264 RESID 72 (G): C 174.145 174.145 174.163 -0.018 RESID 72 (G): CA 45.823 45.823 45.415 0.408 RESID 72 (G): H 8.174 8.174 8.075 0.099 RESID 73 (R): N 121.554 121.554 118.218 3.336 RESID 73 (R): HA 4.485 4.485 4.759 -0.274 RESID 73 (R): C 176.855 176.855 175.573 1.282 RESID 73 (R): CA 55.289 55.289 52.967 2.322 RESID 73 (R): CB 30.558 30.558 31.582 -1.024 RESID 73 (R): H 8.462 8.462 8.103 0.359 RESID 74 (E): N 122.784 122.784 121.271 1.513 RESID 74 (E): HA 4.483 4.483 4.249 0.234 RESID 74 (E): C 178.098 178.098 177.311 0.787 RESID 74 (E): CA 57.184 57.184 56.371 0.813 RESID 74 (E): CB 30.777 30.777 29.867 0.910 RESID 74 (E): H 8.703 8.703 8.578 0.125 RESID 75 (T): N 114.563 114.563 114.037 0.526 RESID 75 (T): HA 4.212 4.212 4.357 -0.145 RESID 75 (T): C 175.170 175.170 175.714 -0.544 RESID 75 (T): CA 60.589 60.589 60.321 0.268 RESID 75 (T): CB 70.952 70.952 70.983 -0.031 RESID 75 (T): H 7.717 7.717 8.041 -0.324 RESID 76 (A): N 122.097 122.097 122.522 -0.425 RESID 76 (A): HA 4.038 4.038 4.003 0.035 RESID 76 (A): C 181.906 181.906 179.289 2.617 RESID 76 (A): CA 55.654 55.654 55.211 0.443 RESID 76 (A): CB 17.993 17.993 18.291 -0.298 RESID 76 (A): H 8.734 8.734 8.798 -0.064 RESID 77 (C): N 115.347 115.347 115.888 -0.541 RESID 77 (C): HA 4.480 4.480 4.188 0.292 RESID 77 (C): C 176.299 176.299 176.999 -0.700 RESID 77 (C): CA 57.701 57.701 59.507 -1.806 RESID 77 (C): CB 35.631 35.631 25.548 10.083 RESID 77 (C): H 9.073 9.073 8.076 0.997 RESID 78 (A): N 128.517 128.517 124.035 4.482 RESID 78 (A): HA 3.855 3.855 3.916 -0.061 RESID 78 (A): C 178.736 178.736 179.090 -0.354 RESID 78 (A): CA 55.633 55.633 55.099 0.534 RESID 78 (A): CB 19.191 19.191 18.006 1.185 RESID 78 (A): H 7.174 7.174 8.108 -0.934 RESID 79 (K): N 118.706 118.706 119.160 -0.454 RESID 79 (K): HA 3.803 3.803 4.157 -0.354 RESID 79 (K): C 179.611 179.611 178.665 0.946 RESID 79 (K): CA 59.725 59.725 58.000 1.725 RESID 79 (K): CB 32.653 32.653 32.070 0.583 RESID 79 (K): H 8.313 8.313 7.777 0.536 RESID 80 (G): N 104.822 104.822 108.427 -3.605 RESID 80 (G): C 176.504 176.504 176.124 0.380 RESID 80 (G): CA 46.839 46.839 47.112 -0.273 RESID 80 (G): H 8.175 8.175 7.733 0.442 RESID 81 (I): N 123.697 123.697 122.548 1.149 RESID 81 (I): HA 3.795 3.795 3.742 0.053 RESID 81 (I): C 177.334 177.334 177.894 -0.560 RESID 81 (I): CA 65.281 65.281 65.272 0.009 RESID 81 (I): CB 38.335 38.335 37.837 0.498 RESID 81 (I): H 7.590 7.590 8.315 -0.725 RESID 82 (R): N 118.161 118.161 119.323 -1.162 RESID 82 (R): HA 3.935 3.935 3.910 0.025 RESID 82 (R): C 178.662 178.662 178.004 0.658 RESID 82 (R): CA 59.702 59.702 59.674 0.028 RESID 82 (R): CB 29.899 29.899 30.112 -0.213 RESID 82 (R): H 7.569 7.569 7.477 0.092 RESID 83 (E): N 115.085 115.085 116.366 -1.281 RESID 83 (E): HA 4.031 4.031 4.078 -0.047 RESID 83 (E): C 178.224 178.224 179.275 -1.051 RESID 83 (E): CA 58.304 58.304 57.576 0.728 RESID 83 (E): CB 30.031 30.031 29.293 0.738 RESID 83 (E): H 7.786 7.786 7.695 0.091 RESID 84 (K): N 119.183 119.183 120.922 -1.739 RESID 84 (K): HA 3.830 3.830 3.833 -0.003 RESID 84 (K): C 177.933 177.933 178.637 -0.704 RESID 84 (K): CA 59.043 59.043 59.110 -0.067 RESID 84 (K): CB 33.650 33.650 32.416 1.234 RESID 84 (K): H 7.968 7.968 8.196 -0.228 RESID 85 (Y): N 113.663 113.663 113.913 -0.250 RESID 85 (Y): HA 4.703 4.703 4.730 -0.027 RESID 85 (Y): C 174.729 174.729 175.197 -0.468 RESID 85 (Y): CA 57.202 57.202 56.936 0.266 RESID 85 (Y): CB 37.902 37.902 37.271 0.631 RESID 85 (Y): H 7.562 7.562 7.785 -0.223 RESID 86 (K): N 121.862 121.862 123.442 -1.580 RESID 86 (K): HA 4.512 4.512 4.529 -0.017 RESID 86 (K): CA 54.942 54.942 55.208 -0.266 RESID 86 (K): CB 32.102 32.102 32.919 -0.817 RESID 86 (K): H 7.222 7.222 7.470 -0.248 RESID 87 (P): HA 4.323 4.323 4.519 -0.196 RESID 87 (P): C 176.576 176.576 176.303 0.273 RESID 87 (P): CA 63.020 63.020 62.664 0.356 RESID 87 (P): CB 32.240 32.240 32.468 -0.227 RESID 88 (A): N 125.029 125.029 124.485 0.544 RESID 88 (A): HA 4.254 4.254 4.434 -0.180 RESID 88 (A): C 177.301 177.301 176.298 1.003 RESID 88 (A): CA 52.281 52.281 51.886 0.395 RESID 88 (A): CB 19.202 19.202 17.715 1.487 RESID 88 (A): H 8.329 8.329 8.377 -0.048 RESID 89 (V): N 121.843 121.843 120.805 1.038 RESID 89 (V): HA 3.944 3.944 4.490 -0.546 RESID 89 (V): C 174.791 174.791 174.798 -0.007 RESID 89 (V): CA 61.981 61.981 59.742 2.239 RESID 89 (V): CB 33.485 33.485 34.652 -1.167 RESID 89 (V): H 8.075 8.075 7.616 0.459 RESID 90 (V): N 125.399 125.399 117.808 7.591 RESID 90 (V): HA 4.138 4.138 4.169 -0.031 RESID 90 (V): C 174.340 174.340 175.168 -0.828 RESID 90 (V): CA 61.162 61.162 62.326 -1.164 RESID 90 (V): CB 33.866 33.866 31.150 2.716 RESID 90 (V): H 8.229 8.229 8.230 -0.001 RESID 91 (Y): N 124.848 124.848 127.345 -2.497 RESID 91 (Y): HA 4.771 4.771 4.740 0.031 RESID 91 (Y): C 176.658 176.658 176.619 0.039 RESID 91 (Y): CA 58.084 58.084 57.705 0.379 RESID 91 (Y): CB 41.535 41.535 40.763 0.772 RESID 91 (Y): H 9.145 9.145 7.992 1.153 RESID 92 (G): N 106.185 106.185 107.353 -1.168 RESID 92 (G): C 175.681 175.681 174.755 0.926 RESID 92 (G): CA 43.975 43.975 43.130 0.845 RESID 92 (G): H 8.730 8.730 8.860 -0.130 RESID 93 (Y): N 121.815 121.815 117.179 4.636 RESID 93 (Y): HA 3.975 3.975 4.377 -0.402 RESID 93 (Y): C 176.035 176.035 176.191 -0.156 RESID 93 (Y): CA 61.046 61.046 58.743 2.303 RESID 93 (Y): CB 38.425 38.425 37.932 0.493 RESID 93 (Y): H 8.711 8.711 8.017 0.694 RESID 94 (D): N 115.507 115.507 119.510 -4.003 RESID 94 (D): HA 4.288 4.288 4.709 -0.421 RESID 94 (D): C 177.063 177.063 177.572 -0.509 RESID 94 (D): CA 53.011 53.011 53.768 -0.757 RESID 94 (D): CB 40.167 40.167 41.151 -0.984 RESID 94 (D): H 8.010 8.010 7.983 0.027 RESID 95 (G): N 107.196 107.196 107.274 -0.078 RESID 95 (G): C 173.936 173.936 172.826 1.110 RESID 95 (G): CA 45.392 45.392 45.203 0.189 RESID 95 (G): H 7.986 7.986 8.067 -0.081 RESID 96 (K): N 121.258 121.258 120.243 1.015 RESID 96 (K): HA 4.784 4.784 4.772 0.012 RESID 96 (K): CA 54.114 54.114 53.258 0.856 RESID 96 (K): CB 31.762 31.762 33.006 -1.244 RESID 96 (K): H 7.877 7.877 7.722 0.155 RESID 97 (P): C 177.170 177.170 175.696 1.474 RESID 97 (P): CA 63.137 63.137 63.645 -0.508 RESID 97 (P): CB 32.240 32.240 31.036 1.204 RESID 98 (L): N 123.503 123.503 127.922 -4.419 RESID 98 (L): HA 4.360 4.360 4.592 -0.232 RESID 98 (L): C 176.354 176.354 174.702 1.652 RESID 98 (L): CA 53.927 53.927 54.042 -0.115 RESID 98 (L): CB 42.272 42.272 44.826 -2.554 RESID 98 (L): H 8.850 8.850 7.858 0.992 RESID 99 (D): N 122.212 122.212 124.490 -2.278 RESID 99 (D): HA 4.597 4.597 4.544 0.053 RESID 99 (D): C 175.819 175.819 176.357 -0.538 RESID 99 (D): CA 53.856 53.856 54.407 -0.551 RESID 99 (D): CB 40.989 40.989 41.371 -0.382 RESID 99 (D): H 8.517 8.517 8.406 0.111 RESID 100 (L): N 125.874 125.874 117.587 8.287 RESID 100 (L): HA 4.366 4.366 4.029 0.337 RESID 100 (L): C 178.426 178.426 177.626 0.800 RESID 100 (L): CA 53.631 53.631 55.023 -1.392 RESID 100 (L): CB 40.676 40.676 40.379 0.297 RESID 100 (L): H 8.281 8.281 8.657 -0.376 RESID 101 (G): N 110.604 110.604 108.538 2.066 RESID 101 (G): C 176.936 176.936 174.709 2.227 RESID 101 (G): CA 47.827 47.827 47.427 0.400 RESID 101 (G): H 8.914 8.914 7.962 0.952 RESID 102 (F): N 117.639 117.639 118.887 -1.248 RESID 102 (F): HA 4.381 4.381 4.599 -0.218 RESID 102 (F): C 177.878 177.878 177.395 0.483 RESID 102 (F): CA 59.139 59.139 60.057 -0.918 RESID 102 (F): CB 36.935 36.935 39.422 -2.487 RESID 102 (F): H 7.992 7.992 8.100 -0.108 RESID 103 (C): N 121.136 121.136 118.183 2.953 RESID 103 (C): HA 4.385 4.385 4.339 0.046 RESID 103 (C): C 172.780 172.780 177.089 -4.309 RESID 103 (C): CA 53.696 53.696 60.778 -7.082 RESID 103 (C): CB 34.237 34.237 26.072 8.165 RESID 103 (C): H 7.362 7.362 8.370 -1.008 RESID 104 (T): N 114.773 114.773 115.877 -1.104 RESID 104 (T): HA 3.984 3.984 4.130 -0.146 RESID 104 (T): C 176.624 176.624 175.226 1.398 RESID 104 (T): CA 65.180 65.180 64.884 0.296 RESID 104 (T): CB 69.062 69.062 68.194 0.868 RESID 104 (T): H 7.864 7.864 8.415 -0.551 RESID 105 (L): N 119.785 119.785 120.013 -0.228 RESID 105 (L): HA 4.331 4.331 4.214 0.117 RESID 105 (L): C 177.208 177.208 176.561 0.647 RESID 105 (L): CA 55.453 55.453 55.199 0.254 RESID 105 (L): CB 41.293 41.293 41.893 -0.600 RESID 105 (L): H 7.238 7.238 7.149 0.089 RESID 106 (A): N 119.309 119.309 121.114 -1.805 RESID 106 (A): HA 4.527 4.527 4.653 -0.126 RESID 106 (A): C 178.769 178.769 176.606 2.163 RESID 106 (A): CA 52.049 52.049 50.885 1.164 RESID 106 (A): CB 18.820 18.820 21.345 -2.525 RESID 106 (A): H 7.432 7.432 7.495 -0.063 RESID 107 (G): N 109.793 109.793 107.371 2.422 RESID 107 (G): CA 47.119 47.119 45.531 1.588 RESID 107 (G): H 7.918 7.918 8.295 -0.377 RESID 108 (I): HA 4.266 4.266 4.102 0.164 RESID 108 (I): CA 63.263 63.263 62.743 0.520 RESID 108 (I): CB 38.261 38.261 38.094 0.167 RESID 109 (R): HA 4.755 4.755 4.194 0.561 RESID 109 (R): C 181.344 181.344 177.368 3.976 RESID 109 (R): CA 55.939 55.939 57.479 -1.540 RESID 109 (R): CB 30.283 30.283 28.856 1.427 RESID 110 (E): N 122.944 122.944 121.623 1.321 RESID 110 (E): HA 3.617 3.617 4.119 -0.502 RESID 110 (E): C 177.797 177.797 177.626 0.171 RESID 110 (E): CA 60.728 60.728 59.508 1.220 RESID 110 (E): CB 28.871 28.871 29.735 -0.864 RESID 110 (E): H 8.003 8.003 7.561 0.443 RESID 111 (V): N 117.101 117.101 118.654 -1.553 RESID 111 (V): HA 3.511 3.511 3.625 -0.114 RESID 111 (V): C 177.710 177.710 178.211 -0.501 RESID 111 (V): CA 66.430 66.430 66.016 0.414 RESID 111 (V): CB 31.213 31.213 31.625 -0.412 RESID 111 (V): H 8.106 8.106 7.505 0.601 RESID 112 (D): N 122.242 122.242 119.234 3.008 RESID 112 (D): HA 4.304 4.304 4.408 -0.104 RESID 112 (D): C 176.912 176.912 177.842 -0.930 RESID 112 (D): CA 57.417 57.417 57.957 -0.540 RESID 112 (D): CB 40.476 40.476 40.600 -0.124 RESID 112 (D): H 7.401 7.401 7.929 -0.528 RESID 113 (C): N 120.819 120.819 119.512 1.307 RESID 113 (C): HA 3.309 3.309 4.125 -0.816 RESID 113 (C): C 175.270 175.270 176.671 -1.401 RESID 113 (C): CA 59.759 59.759 62.295 -2.536 RESID 113 (C): CB 33.835 33.835 26.739 7.096 RESID 113 (C): H 7.785 7.785 8.286 -0.501 RESID 114 (R): N 118.654 118.654 118.981 -0.327 RESID 114 (R): HA 3.641 3.641 4.170 -0.529 RESID 114 (R): C 179.018 179.018 178.604 0.414 RESID 114 (R): CA 60.193 60.193 58.679 1.514 RESID 114 (R): CB 29.713 29.713 28.986 0.727 RESID 114 (R): H 8.142 8.142 8.184 -0.042 RESID 115 (K): N 120.964 120.964 119.659 1.305 RESID 115 (K): HA 4.030 4.030 4.085 -0.055 RESID 115 (K): C 180.092 180.092 177.933 2.159 RESID 115 (K): CA 59.568 59.568 59.214 0.354 RESID 115 (K): CB 32.221 32.221 32.078 0.143 RESID 115 (K): H 7.936 7.936 7.437 0.499 RESID 116 (D): N 121.690 121.690 118.593 3.097 RESID 116 (D): HA 4.513 4.513 4.590 -0.077 RESID 116 (D): C 179.419 179.419 178.281 1.138 RESID 116 (D): CA 57.237 57.237 56.818 0.419 RESID 116 (D): CB 40.648 40.648 41.519 -0.871 RESID 116 (D): H 8.558 8.558 7.815 0.743 RESID 117 (A): N 122.784 122.784 123.743 -0.959 RESID 117 (A): HA 4.023 4.023 4.037 -0.014 RESID 117 (A): C 178.789 178.789 179.138 -0.349 RESID 117 (A): CA 55.051 55.051 55.224 -0.173 RESID 117 (A): CB 19.175 19.175 18.319 0.856 RESID 117 (A): H 8.703 8.703 8.109 0.594 RESID 118 (Q): N 115.510 115.510 115.956 -0.446 RESID 118 (Q): HA 3.944 3.944 4.090 -0.146 RESID 118 (Q): C 178.745 178.745 176.999 1.746 RESID 118 (Q): CA 58.482 58.482 57.339 1.143 RESID 118 (Q): CB 28.397 28.397 28.552 -0.155 RESID 118 (Q): H 7.664 7.664 8.537 -0.873 RESID 119 (T): N 110.110 110.110 114.532 -4.422 RESID 119 (T): HA 4.237 4.237 4.111 0.126 RESID 119 (T): C 175.861 175.861 176.136 -0.275 RESID 119 (T): CA 64.604 64.604 65.600 -0.996 RESID 119 (T): CB 69.716 69.716 68.599 1.117 RESID 119 (T): H 7.726 7.726 7.544 0.182 RESID 120 (C): N 118.523 118.523 121.185 -2.662 RESID 120 (C): HA 4.733 4.733 4.268 0.465 RESID 120 (C): C 175.165 175.165 174.819 0.346 RESID 120 (C): CA 52.973 52.973 59.914 -6.941 RESID 120 (C): CB 36.731 36.731 24.273 12.458 RESID 120 (C): H 7.756 7.756 7.908 -0.152 RESID 121 (D): N 119.081 119.081 122.685 -3.604 RESID 121 (D): HA 4.678 4.678 4.364 0.314 RESID 121 (D): CA 56.224 56.224 56.862 -0.638 RESID 121 (D): CB 42.731 42.731 41.644 1.087 RESID 121 (D): H 7.354 7.354 8.580 -1.226 RESID 122 (K): HA 3.575 3.575 4.408 -0.833 RESID 122 (K): C 175.510 175.510 177.778 -2.268 RESID 122 (K): CA 57.839 57.839 57.593 0.246 RESID 122 (K): CB 30.750 30.750 34.120 -3.370 RESID 123 (K): N 119.980 119.980 119.720 0.260 RESID 123 (K): HA 4.294 4.294 4.489 -0.195 RESID 123 (K): C 176.968 176.968 177.689 -0.721 RESID 123 (K): CA 55.904 55.904 57.760 -1.856 RESID 123 (K): CB 33.232 33.232 32.861 0.371 RESID 123 (K): H 7.799 7.799 8.400 -0.601 RESID 124 (Y): N 122.378 122.378 121.300 1.078 RESID 124 (Y): HA 3.895 3.895 4.176 -0.281 RESID 124 (Y): C 177.126 177.126 177.608 -0.482 RESID 124 (Y): CA 60.211 60.211 61.532 -1.321 RESID 124 (Y): CB 38.271 38.271 38.498 -0.227 RESID 124 (Y): H 8.536 8.536 8.674 -0.138 RESID 125 (E): N 118.610 118.610 117.032 1.578 RESID 125 (E): HA 4.268 4.268 3.943 0.325 RESID 125 (E): C 177.387 177.387 178.090 -0.703 RESID 125 (E): CA 55.759 55.759 57.853 -2.094 RESID 125 (E): CB 27.321 27.321 28.957 -1.636 RESID 125 (E): H 8.385 8.385 8.762 -0.377 RESID 126 (S): N 115.949 115.949 116.944 -0.995 RESID 126 (S): HA 3.959 3.959 4.071 -0.112 RESID 126 (S): C 176.047 176.047 175.814 0.233 RESID 126 (S): CA 62.439 62.439 62.069 0.370 RESID 126 (S): CB 63.299 63.299 63.025 0.274 RESID 126 (S): H 7.823 7.823 7.781 0.042 RESID 127 (D): N 120.920 120.920 121.173 -0.253 RESID 127 (D): HA 4.407 4.407 4.215 0.192 RESID 127 (D): C 178.234 178.234 178.174 0.060 RESID 127 (D): CA 57.411 57.411 57.725 -0.314 RESID 127 (D): CB 39.716 39.716 40.400 -0.684 RESID 127 (D): H 8.683 8.683 7.808 0.875 RESID 128 (K): N 121.753 121.753 118.278 3.475 RESID 128 (K): HA 4.004 4.004 4.126 -0.122 RESID 128 (K): C 179.395 179.395 178.378 1.017 RESID 128 (K): CA 59.471 59.471 58.281 1.190 RESID 128 (K): CB 32.401 32.401 31.775 0.626 RESID 128 (K): H 7.771 7.771 7.620 0.151 RESID 129 (C): N 120.109 120.109 119.539 0.570 RESID 129 (C): HA 4.194 4.194 4.359 -0.165 RESID 129 (C): C 176.779 176.779 176.595 0.184 RESID 129 (C): CA 59.790 59.790 60.967 -1.177 RESID 129 (C): CB 36.879 36.879 27.113 9.766 RESID 129 (C): H 7.973 7.973 7.861 0.112 RESID 130 (L): N 121.804 121.804 122.269 -0.465 RESID 130 (L): HA 4.090 4.090 3.999 0.091 RESID 130 (L): C 179.373 179.373 179.155 0.218 RESID 130 (L): CA 57.368 57.368 58.288 -0.921 RESID 130 (L): CB 42.098 42.098 41.153 0.945 RESID 130 (L): H 8.666 8.666 8.875 -0.209 RESID 131 (N): N 118.535 118.535 116.415 2.120 RESID 131 (N): HA 4.238 4.238 4.427 -0.189 RESID 131 (N): C 177.830 177.830 177.506 0.324 RESID 131 (N): CA 56.256 56.256 55.996 0.260 RESID 131 (N): CB 37.817 37.817 38.047 -0.230 RESID 131 (N): H 8.438 8.438 7.976 0.462 RESID 132 (A): N 121.485 121.485 123.542 -2.057 RESID 132 (A): HA 4.219 4.219 4.157 0.062 RESID 132 (A): C 180.726 180.726 179.217 1.509 RESID 132 (A): CA 54.963 54.963 54.507 0.456 RESID 132 (A): CB 17.821 17.821 19.030 -1.209 RESID 132 (A): H 7.541 7.541 7.152 0.389 RESID 133 (I): N 120.979 120.979 118.472 2.507 RESID 133 (I): HA 3.931 3.931 3.588 0.343 RESID 133 (I): C 178.114 178.114 178.387 -0.273 RESID 133 (I): CA 63.353 63.353 63.776 -0.423 RESID 133 (I): CB 36.454 36.454 36.529 -0.075 RESID 133 (I): H 7.551 7.551 8.599 -1.048 RESID 134 (K): N 121.415 121.415 118.765 2.650 RESID 134 (K): HA 3.588 3.588 4.075 -0.487 RESID 134 (K): C 179.561 179.561 178.554 1.007 RESID 134 (K): CA 60.108 60.108 59.796 0.312 RESID 134 (K): CB 32.161 32.161 32.327 -0.166 RESID 134 (K): H 8.414 8.414 7.517 0.897 RESID 135 (E): N 116.099 116.099 118.364 -2.265 RESID 135 (E): HA 3.929 3.929 4.194 -0.265 RESID 135 (E): C 178.239 178.239 179.232 -0.993 RESID 135 (E): CA 58.646 58.646 58.510 0.136 RESID 135 (E): CB 29.638 29.638 29.017 0.621 RESID 135 (E): H 7.473 7.473 7.882 -0.409 RESID 136 (K): N 119.805 119.805 119.855 -0.050 RESID 136 (K): HA 3.906 3.906 4.022 -0.116 RESID 136 (K): C 177.600 177.600 177.037 0.563 RESID 136 (K): CA 58.749 58.749 57.728 1.021 RESID 136 (K): CB 33.238 33.238 31.962 1.276 RESID 136 (K): H 7.540 7.540 7.834 -0.294 RESID 137 (Y): N 114.768 114.768 116.998 -2.230 RESID 137 (Y): HA 4.523 4.523 4.740 -0.217 RESID 137 (Y): C 174.690 174.690 174.209 0.481 RESID 137 (Y): CA 58.359 58.359 55.716 2.643 RESID 137 (Y): CB 38.328 38.328 37.552 0.776 RESID 137 (Y): H 7.488 7.488 7.473 0.015 RESID 138 (K): N 123.694 123.694 121.858 1.836 RESID 138 (K): HA 4.501 4.501 4.300 0.201 RESID 138 (K): CA 55.282 55.282 55.902 -0.620 RESID 138 (K): CB 32.124 32.124 31.787 0.337 RESID 138 (K): H 7.217 7.217 7.284 -0.067 RESID 139 (P): HA 4.452 4.452 4.425 0.027 RESID 139 (P): C 176.974 176.974 176.574 0.400 RESID 139 (P): CA 63.189 63.189 63.196 -0.007 RESID 139 (P): CB 32.251 32.251 31.416 0.835 RESID 140 (V): N 121.098 121.098 120.177 0.921 RESID 140 (V): HA 4.102 4.102 4.384 -0.282 RESID 140 (V): C 176.207 176.207 176.081 0.126 RESID 140 (V): CA 62.356 62.356 61.717 0.639 RESID 140 (V): CB 33.256 33.256 32.326 0.930 RESID 140 (V): H 8.272 8.272 8.203 0.069 RESID 141 (V): N 124.167 124.167 120.368 3.799 RESID 141 (V): HA 4.122 4.122 4.138 -0.016 RESID 141 (V): C 175.415 175.415 175.740 -0.325 RESID 141 (V): CA 61.731 61.731 62.128 -0.397 RESID 141 (V): CB 33.145 33.145 33.061 0.084 RESID 141 (V): H 8.142 8.142 7.553 0.589 RESID 142 (D): N 126.737 126.737 124.344 2.393 RESID 142 (D): HA 4.812 4.812 4.625 0.187 RESID 142 (D): CA 52.217 52.217 53.911 -1.694 RESID 142 (D): CB 41.368 41.368 40.810 0.558 RESID 142 (D): H 8.419 8.419 8.414 0.005 RESID 143 (P): HA 4.411 4.411 4.410 0.001 RESID 143 (P): C 176.662 176.662 176.007 0.655 RESID 143 (P): CA 63.247 63.247 63.235 0.012 RESID 143 (P): CB 32.310 32.310 31.719 0.591 RESID 144 (N): N 119.287 119.287 123.762 -4.475 RESID 144 (N): HA 4.947 4.947 4.779 0.168 RESID 144 (N): CA 51.633 51.633 51.284 0.349 RESID 144 (N): CB 38.859 38.859 37.864 0.995 RESID 144 (N): H 8.432 8.432 8.499 -0.067 RESID 145 (P): HA 4.680 4.680 4.764 -0.084 RESID 145 (P): CA 61.640 61.640 62.279 -0.639 RESID 145 (P): CB 30.918 30.918 31.572 -0.654 RESID 146 (P): HA 4.377 4.377 5.044 -0.667 RESID 146 (P): C 175.876 175.876 176.043 -0.167 RESID 146 (P): CA 63.174 63.174 62.294 0.880 RESID 146 (P): CB 31.939 31.939 32.749 -0.810 N HA C CA CB H RESID 28 (V): 1.824 -0.297 0.655 0.214 2.763 0.651 RESID 29 (F): -2.768 -0.063 -0.592 0.334 -0.888 0.168 RESID 30 (D): 2.190 0.070 ----- -0.492 -0.781 -0.278 RESID 31 (P): ----- -0.015 ----- -0.600 -0.715 ----- RESID 32 (P): ----- -0.066 1.087 -0.011 1.760 ----- RESID 33 (T): -0.941 -0.153 -0.615 -1.214 0.775 -0.321 RESID 34 (Q): 2.568 0.252 -1.491 -0.087 1.208 0.542 RESID 35 (Y): 4.277 0.625 -0.103 -2.556 2.083 -0.261 RESID 36 (G): 2.534 ----- 0.676 -0.110 ----- -0.085 RESID 37 (Y): -0.255 -0.434 0.916 3.307 -0.964 0.918 RESID 38 (D): 0.873 0.329 1.309 -0.567 0.085 0.109 RESID 39 (G): -3.312 ----- 0.722 0.780 ----- 0.254 RESID 40 (K): 0.086 -0.255 ----- 1.609 -0.994 0.606 RESID 41 (P): ----- -0.382 -0.156 -1.473 -0.243 ----- RESID 42 (L): 4.049 -0.521 0.459 0.859 -1.248 0.874 RESID 43 (D): -0.370 -0.247 -0.957 0.169 -1.919 -0.293 RESID 44 (A): -2.850 -0.142 0.719 0.849 -0.482 -0.068 RESID 45 (S): 0.519 -0.017 0.935 0.210 -0.079 0.270 RESID 46 (F): 3.556 -0.143 -0.267 0.017 0.408 0.146 RESID 47 (C): -4.214 0.048 0.452 -5.799 10.605 -0.089 RESID 48 (R): -0.910 0.007 0.464 0.503 0.581 0.012 RESID 49 (T): -2.262 0.040 -0.043 -0.869 0.055 -0.063 RESID 50 (A): -0.251 0.063 0.080 -0.949 -1.778 -0.030 RESID 51 (G): 3.756 ----- ----- 0.472 ----- 0.417 RESID 52 (S): ----- 0.183 0.346 -0.031 -0.310 ----- RESID 53 (R): -0.604 0.170 -0.342 0.696 0.232 -0.270 RESID 54 (E): 0.321 -0.471 -0.325 1.411 -0.663 0.022 RESID 55 (K): 0.807 -0.241 0.447 1.113 -0.493 0.188 RESID 56 (D): 2.327 -0.269 -0.332 0.510 -0.636 -0.438 RESID 57 (C): 0.844 -0.661 -0.783 0.215 8.027 0.130 RESID 58 (R): 0.305 -0.245 1.025 1.027 0.512 0.045 RESID 59 (K): 2.132 -0.039 0.748 0.090 -0.016 -0.035 RESID 60 (D): 2.043 -0.090 1.190 0.670 -0.479 0.451 RESID 61 (V): 2.408 -0.383 1.828 1.891 -0.358 0.862 RESID 62 (Q): 1.658 -0.229 -0.154 0.506 -0.098 0.149 RESID 63 (A): -1.830 -0.070 -0.423 0.130 -0.369 -0.486 RESID 64 (C): 0.875 0.503 -3.079 -6.824 9.086 -0.375 RESID 65 (D): -2.107 -0.135 0.621 0.077 -0.484 -0.341 RESID 66 (K): 0.428 -0.267 -0.723 -0.048 -0.499 -0.372 RESID 67 (K): 3.642 -0.356 -0.985 1.405 1.192 -0.142 RESID 68 (Y): -1.969 0.444 0.342 -0.971 0.980 -0.185 RESID 69 (D): -0.327 -0.178 0.420 -1.223 -2.393 -0.133 RESID 70 (D): -3.725 -0.065 0.291 -0.273 -0.537 -0.525 RESID 71 (Q): 0.868 -0.023 -0.657 0.396 0.599 0.279 RESID 72 (G): 1.264 ----- -0.018 0.408 ----- 0.099 RESID 73 (R): 3.336 -0.274 1.282 2.322 -1.024 0.359 RESID 74 (E): 1.513 0.234 0.787 0.813 0.910 0.125 RESID 75 (T): 0.526 -0.145 -0.544 0.268 -0.031 -0.324 RESID 76 (A): -0.425 0.035 2.617 0.443 -0.298 -0.064 RESID 77 (C): -0.541 0.292 -0.700 -1.806 10.083 0.997 RESID 78 (A): 4.482 -0.061 -0.354 0.534 1.185 -0.934 RESID 79 (K): -0.454 -0.354 0.946 1.725 0.583 0.536 RESID 80 (G): -3.605 ----- 0.380 -0.273 ----- 0.442 RESID 81 (I): 1.149 0.053 -0.560 0.009 0.498 -0.725 RESID 82 (R): -1.162 0.025 0.658 0.028 -0.213 0.092 RESID 83 (E): -1.281 -0.047 -1.051 0.728 0.738 0.091 RESID 84 (K): -1.739 -0.003 -0.704 -0.067 1.234 -0.228 RESID 85 (Y): -0.250 -0.027 -0.468 0.266 0.631 -0.223 RESID 86 (K): -1.580 -0.017 ----- -0.266 -0.817 -0.248 RESID 87 (P): ----- -0.196 0.273 0.356 -0.227 ----- RESID 88 (A): 0.544 -0.180 1.003 0.395 1.487 -0.048 RESID 89 (V): 1.038 -0.546 -0.007 2.239 -1.167 0.459 RESID 90 (V): 7.591 -0.031 -0.828 -1.164 2.716 -0.001 RESID 91 (Y): -2.497 0.031 0.039 0.379 0.772 1.153 RESID 92 (G): -1.168 ----- 0.926 0.845 ----- -0.130 RESID 93 (Y): 4.636 -0.402 -0.156 2.303 0.493 0.694 RESID 94 (D): -4.003 -0.421 -0.509 -0.757 -0.984 0.027 RESID 95 (G): -0.078 ----- 1.110 0.189 ----- -0.081 RESID 96 (K): 1.015 0.012 ----- 0.856 -1.244 0.155 RESID 97 (P): ----- ----- 1.474 -0.508 1.204 ----- RESID 98 (L): -4.419 -0.232 1.652 -0.115 -2.554 0.992 RESID 99 (D): -2.278 0.053 -0.538 -0.551 -0.382 0.111 RESID 100 (L): 8.287 0.337 0.800 -1.392 0.297 -0.376 RESID 101 (G): 2.066 ----- 2.227 0.400 ----- 0.952 RESID 102 (F): -1.248 -0.218 0.483 -0.918 -2.487 -0.108 RESID 103 (C): 2.953 0.046 -4.309 -7.082 8.165 -1.008 RESID 104 (T): -1.104 -0.146 1.398 0.296 0.868 -0.551 RESID 105 (L): -0.228 0.117 0.647 0.254 -0.600 0.089 RESID 106 (A): -1.805 -0.126 2.163 1.164 -2.525 -0.063 RESID 107 (G): 2.422 ----- ----- 1.588 ----- -0.377 RESID 108 (I): ----- 0.164 ----- 0.520 0.167 ----- RESID 109 (R): ----- 0.561 3.976 -1.540 1.427 ----- RESID 110 (E): 1.321 -0.502 0.171 1.220 -0.864 0.443 RESID 111 (V): -1.553 -0.114 -0.501 0.414 -0.412 0.601 RESID 112 (D): 3.008 -0.104 -0.930 -0.540 -0.124 -0.528 RESID 113 (C): 1.307 -0.816 -1.401 -2.536 7.096 -0.501 RESID 114 (R): -0.327 -0.529 0.414 1.514 0.727 -0.042 RESID 115 (K): 1.305 -0.055 2.159 0.354 0.143 0.499 RESID 116 (D): 3.097 -0.077 1.138 0.419 -0.871 0.743 RESID 117 (A): -0.959 -0.014 -0.349 -0.173 0.856 0.594 RESID 118 (Q): -0.446 -0.146 1.746 1.143 -0.155 -0.873 RESID 119 (T): -4.422 0.126 -0.275 -0.996 1.117 0.182 RESID 120 (C): -2.662 0.465 0.346 -6.941 12.458 -0.152 RESID 121 (D): -3.604 0.314 ----- -0.638 1.087 -1.226 RESID 122 (K): ----- -0.833 -2.268 0.246 -3.370 ----- RESID 123 (K): 0.260 -0.195 -0.721 -1.856 0.371 -0.601 RESID 124 (Y): 1.078 -0.281 -0.482 -1.321 -0.227 -0.138 RESID 125 (E): 1.578 0.325 -0.703 -2.094 -1.636 -0.377 RESID 126 (S): -0.995 -0.112 0.233 0.370 0.274 0.042 RESID 127 (D): -0.253 0.192 0.060 -0.314 -0.684 0.875 RESID 128 (K): 3.475 -0.122 1.017 1.190 0.626 0.151 RESID 129 (C): 0.570 -0.165 0.184 -1.177 9.766 0.112 RESID 130 (L): -0.465 0.091 0.218 -0.921 0.945 -0.209 RESID 131 (N): 2.120 -0.189 0.324 0.260 -0.230 0.462 RESID 132 (A): -2.057 0.062 1.509 0.456 -1.209 0.389 RESID 133 (I): 2.507 0.343 -0.273 -0.423 -0.075 -1.048 RESID 134 (K): 2.650 -0.487 1.007 0.312 -0.166 0.897 RESID 135 (E): -2.265 -0.265 -0.993 0.136 0.621 -0.409 RESID 136 (K): -0.050 -0.116 0.563 1.021 1.276 -0.294 RESID 137 (Y): -2.230 -0.217 0.481 2.643 0.776 0.015 RESID 138 (K): 1.836 0.201 ----- -0.620 0.337 -0.067 RESID 139 (P): ----- 0.027 0.400 -0.007 0.835 ----- RESID 140 (V): 0.921 -0.282 0.126 0.639 0.930 0.069 RESID 141 (V): 3.799 -0.016 -0.325 -0.397 0.084 0.589 RESID 142 (D): 2.393 0.187 ----- -1.694 0.558 0.005 RESID 143 (P): ----- 0.001 0.655 0.012 0.591 ----- RESID 144 (N): -4.475 0.168 ----- 0.349 0.995 -0.067 RESID 145 (P): ----- -0.084 ----- -0.639 -0.654 ----- RESID 146 (P): ----- -0.667 -0.167 0.880 -0.810 ----- DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 107 Average Difference: -0.284 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 128 Average Difference: 0.043 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 107 Average Difference: -0.202 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 120 Average Difference: 0.091 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 2.762 ppm Count: 111 Average Difference: -0.670 +/- 2.691 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 107 Average Difference: -0.041 +/- 0.469 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 122.018 -0.977 RESID 27 (D): HA 4.638 4.638 4.793 -0.155 RESID 27 (D): C 175.878 175.878 176.103 -0.225 RESID 27 (D): CA 54.382 54.382 53.843 0.540 RESID 27 (D): CB 41.729 41.729 41.874 -0.145 RESID 27 (D): H 8.639 8.639 8.245 0.394 RESID 28 (V): N 119.901 119.901 121.491 -1.590 RESID 28 (V): HA 4.033 4.033 4.412 -0.379 RESID 28 (V): C 175.521 175.521 175.444 0.077 RESID 28 (V): CA 62.216 62.216 61.312 0.904 RESID 28 (V): CB 33.003 33.003 30.216 2.787 RESID 28 (V): H 8.113 8.113 8.417 -0.304 RESID 29 (F): N 123.707 123.707 121.456 2.251 RESID 29 (F): HA 4.656 4.656 4.091 0.565 RESID 29 (F): C 174.874 174.874 175.946 -1.072 RESID 29 (F): CA 57.159 57.159 58.889 -1.730 RESID 29 (F): CB 39.795 39.795 38.115 1.680 RESID 29 (F): H 8.255 8.255 7.623 0.632 RESID 30 (D): N 124.203 124.203 124.099 0.104 RESID 30 (D): HA 4.838 4.838 4.627 0.211 RESID 30 (D): CA 52.385 52.385 53.128 -0.743 RESID 30 (D): CB 40.801 40.801 40.861 -0.060 RESID 30 (D): H 8.226 8.226 8.463 -0.237 RESID 31 (P): HA 4.537 4.537 4.548 -0.011 RESID 31 (P): CA 61.664 61.664 62.258 -0.594 RESID 31 (P): CB 30.826 30.826 31.220 -0.394 RESID 32 (P): HA 4.426 4.426 4.418 0.008 RESID 32 (P): C 177.226 177.226 176.631 0.595 RESID 32 (P): CA 63.169 63.169 63.200 -0.031 RESID 32 (P): CB 31.948 31.948 32.407 -0.459 RESID 33 (T): N 114.158 114.158 116.539 -2.381 RESID 33 (T): HA 4.195 4.195 4.298 -0.103 RESID 33 (T): C 174.468 174.468 174.472 -0.004 RESID 33 (T): CA 62.110 62.110 63.377 -1.268 RESID 33 (T): CB 69.975 69.975 68.289 1.686 RESID 33 (T): H 8.096 8.096 8.393 -0.297 RESID 34 (Q): N 122.411 122.411 126.766 -4.355 RESID 34 (Q): HA 4.263 4.263 4.438 -0.175 RESID 34 (Q): C 175.445 175.445 174.490 0.955 RESID 34 (Q): CA 55.763 55.763 54.927 0.836 RESID 34 (Q): CB 29.691 29.691 30.528 -0.837 RESID 34 (Q): H 8.278 8.278 8.665 -0.387 RESID 35 (Y): N 121.048 121.048 118.051 2.997 RESID 35 (Y): HA 4.520 4.520 4.810 -0.290 RESID 35 (Y): C 176.314 176.314 175.373 0.941 RESID 35 (Y): CA 57.972 57.972 56.716 1.256 RESID 35 (Y): CB 38.936 38.936 39.238 -0.302 RESID 35 (Y): H 8.227 8.227 7.123 1.104 RESID 36 (G): N 109.711 109.711 111.008 -1.297 RESID 36 (G): C 174.128 174.128 172.635 1.493 RESID 36 (G): CA 45.212 45.212 45.350 -0.138 RESID 36 (G): H 8.247 8.247 8.926 -0.679 RESID 37 (Y): N 120.302 120.302 119.751 0.551 RESID 37 (Y): HA 4.482 4.482 4.869 -0.387 RESID 37 (Y): C 175.864 175.864 173.712 2.152 RESID 37 (Y): CA 58.541 58.541 58.654 -0.113 RESID 37 (Y): CB 38.715 38.715 39.634 -0.919 RESID 37 (Y): H 8.101 8.101 8.166 -0.065 RESID 38 (D): N 121.883 121.883 119.611 2.272 RESID 38 (D): HA 4.486 4.486 4.444 0.042 RESID 38 (D): C 176.538 176.538 175.495 1.043 RESID 38 (D): CA 54.223 54.223 54.505 -0.282 RESID 38 (D): CB 40.988 40.988 40.850 0.138 RESID 38 (D): H 8.266 8.266 8.010 0.256 RESID 39 (G): N 107.705 107.705 107.802 -0.097 RESID 39 (G): C 173.822 173.822 173.589 0.233 RESID 39 (G): CA 45.404 45.404 44.739 0.665 RESID 39 (G): H 7.647 7.647 8.021 -0.374 RESID 40 (K): N 121.621 121.621 120.058 1.563 RESID 40 (K): HA 4.575 4.575 4.759 -0.184 RESID 40 (K): CA 54.100 54.100 53.107 0.993 RESID 40 (K): CB 32.510 32.510 33.576 -1.066 RESID 40 (K): H 7.908 7.908 7.707 0.201 RESID 41 (P): HA 4.352 4.352 4.616 -0.264 RESID 41 (P): C 176.806 176.806 176.113 0.693 RESID 41 (P): CA 62.758 62.758 62.712 0.046 RESID 41 (P): CB 32.314 32.314 32.281 0.033 RESID 42 (L): N 123.488 123.488 121.250 2.238 RESID 42 (L): HA 4.049 4.049 4.250 -0.201 RESID 42 (L): C 174.973 174.973 175.721 -0.748 RESID 42 (L): CA 55.436 55.436 54.592 0.844 RESID 42 (L): CB 42.093 42.093 42.089 0.004 RESID 42 (L): H 8.499 8.499 8.399 0.100 RESID 43 (D): N 123.354 123.354 125.635 -2.281 RESID 43 (D): HA 4.498 4.498 4.733 -0.235 RESID 43 (D): C 175.947 175.947 176.220 -0.273 RESID 43 (D): CA 52.858 52.858 52.493 0.365 RESID 43 (D): CB 42.221 42.221 42.659 -0.438 RESID 43 (D): H 7.789 7.789 7.951 -0.162 RESID 44 (A): N 120.147 120.147 120.423 -0.276 RESID 44 (A): HA 3.986 3.986 4.108 -0.122 RESID 44 (A): C 179.476 179.476 178.918 0.558 RESID 44 (A): CA 55.163 55.163 54.395 0.768 RESID 44 (A): CB 18.387 18.387 18.743 -0.356 RESID 44 (A): H 8.561 8.561 8.493 0.068 RESID 45 (S): N 115.037 115.037 114.390 0.647 RESID 45 (S): HA 4.151 4.151 4.152 -0.001 RESID 45 (S): C 177.191 177.191 176.950 0.241 RESID 45 (S): CA 61.629 61.629 61.412 0.217 RESID 45 (S): CB 62.804 62.804 63.103 -0.299 RESID 45 (S): H 8.466 8.466 8.289 0.177 RESID 46 (F): N 125.030 125.030 123.198 1.832 RESID 46 (F): HA 4.231 4.231 4.268 -0.037 RESID 46 (F): C 176.850 176.850 175.997 0.853 RESID 46 (F): CA 60.806 60.806 61.237 -0.431 RESID 46 (F): CB 39.881 39.881 39.224 0.657 RESID 46 (F): H 8.034 8.034 7.720 0.314 RESID 47 (C): N 113.943 113.943 115.633 -1.690 RESID 47 (C): HA 4.251 4.251 4.316 -0.065 RESID 47 (C): C 176.449 176.449 176.729 -0.280 RESID 47 (C): CA 53.600 53.600 58.460 -4.860 RESID 47 (C): CB 36.391 36.391 25.518 10.873 RESID 47 (C): H 7.691 7.691 7.850 -0.159 RESID 48 (R): N 119.958 119.958 120.706 -0.748 RESID 48 (R): HA 4.080 4.080 4.090 -0.010 RESID 48 (R): C 177.904 177.904 177.253 0.651 RESID 48 (R): CA 58.907 58.907 58.472 0.435 RESID 48 (R): CB 30.171 30.171 29.940 0.231 RESID 48 (R): H 7.628 7.628 7.542 0.086 RESID 49 (T): N 106.445 106.445 111.647 -5.202 RESID 49 (T): HA 4.385 4.385 4.082 0.303 RESID 49 (T): C 174.758 174.758 175.384 -0.626 RESID 49 (T): CA 61.573 61.573 64.498 -2.925 RESID 49 (T): CB 68.794 68.794 68.439 0.355 RESID 49 (T): H 7.307 7.307 7.424 -0.117 RESID 50 (A): N 122.242 122.242 121.193 1.049 RESID 50 (A): HA 4.404 4.404 4.415 -0.011 RESID 50 (A): C 178.554 178.554 177.605 0.949 RESID 50 (A): CA 52.381 52.381 52.328 0.053 RESID 50 (A): CB 18.395 18.395 20.109 -1.714 RESID 50 (A): H 7.401 7.401 7.520 -0.119 RESID 51 (G): N 110.604 110.604 107.374 3.230 RESID 51 (G): CA 47.022 47.022 46.306 0.716 RESID 51 (G): H 8.285 8.285 7.532 0.753 RESID 52 (S): HA 4.382 4.382 4.205 0.177 RESID 52 (S): C 175.774 175.774 175.869 -0.095 RESID 52 (S): CA 60.803 60.803 61.766 -0.963 RESID 52 (S): CB 62.827 62.827 63.031 -0.204 RESID 53 (R): N 119.682 119.682 119.270 0.412 RESID 53 (R): HA 4.880 4.880 4.769 0.111 RESID 53 (R): C 175.796 175.796 177.701 -1.905 RESID 53 (R): CA 55.738 55.738 55.393 0.345 RESID 53 (R): CB 30.237 30.237 29.451 0.786 RESID 53 (R): H 7.894 7.894 7.748 0.146 RESID 54 (E): N 122.318 122.318 121.374 0.944 RESID 54 (E): HA 3.595 3.595 3.879 -0.284 RESID 54 (E): C 177.523 177.523 177.838 -0.315 RESID 54 (E): CA 61.223 61.223 59.730 1.493 RESID 54 (E): CB 28.937 28.937 29.334 -0.397 RESID 54 (E): H 7.730 7.730 7.859 -0.129 RESID 55 (K): N 118.377 118.377 117.659 0.718 RESID 55 (K): HA 3.828 3.828 4.031 -0.203 RESID 55 (K): C 179.205 179.205 178.950 0.255 RESID 55 (K): CA 60.427 60.427 58.933 1.494 RESID 55 (K): CB 31.601 31.601 32.398 -0.797 RESID 55 (K): H 8.659 8.659 7.459 1.200 RESID 56 (D): N 121.614 121.614 120.209 1.405 RESID 56 (D): HA 4.311 4.311 4.492 -0.181 RESID 56 (D): C 177.393 177.393 178.612 -1.219 RESID 56 (D): CA 57.316 57.316 57.324 -0.008 RESID 56 (D): CB 40.423 40.423 40.801 -0.378 RESID 56 (D): H 7.646 7.646 7.851 -0.205 RESID 57 (C): N 120.345 120.345 119.612 0.733 RESID 57 (C): HA 3.601 3.601 4.381 -0.780 RESID 57 (C): C 175.772 175.772 176.472 -0.700 RESID 57 (C): CA 60.197 60.197 60.049 0.148 RESID 57 (C): CB 33.966 33.966 25.603 8.363 RESID 57 (C): H 8.042 8.042 7.785 0.257 RESID 58 (R): N 120.293 120.293 119.638 0.655 RESID 58 (R): HA 3.676 3.676 3.898 -0.222 RESID 58 (R): C 179.633 179.633 178.488 1.145 RESID 58 (R): CA 60.386 60.386 59.545 0.841 RESID 58 (R): CB 29.841 29.841 29.768 0.073 RESID 58 (R): H 8.531 8.531 7.813 0.718 RESID 59 (K): N 121.166 121.166 119.756 1.410 RESID 59 (K): HA 4.036 4.036 4.101 -0.065 RESID 59 (K): C 179.220 179.220 178.035 1.185 RESID 59 (K): CA 59.530 59.530 58.966 0.564 RESID 59 (K): CB 32.110 32.110 31.752 0.358 RESID 59 (K): H 7.633 7.633 7.602 0.031 RESID 60 (D): N 122.166 122.166 119.914 2.252 RESID 60 (D): HA 4.431 4.431 4.390 0.041 RESID 60 (D): C 179.709 179.709 178.410 1.299 RESID 60 (D): CA 57.703 57.703 58.185 -0.482 RESID 60 (D): CB 40.672 40.672 40.606 0.066 RESID 60 (D): H 8.221 8.221 8.164 0.057 RESID 61 (V): N 121.312 121.312 119.756 1.556 RESID 61 (V): HA 3.401 3.401 3.626 -0.225 RESID 61 (V): C 178.339 178.339 176.758 1.581 RESID 61 (V): CA 67.133 67.133 65.115 2.018 RESID 61 (V): CB 31.657 31.657 32.019 -0.362 RESID 61 (V): H 8.916 8.916 8.068 0.848 RESID 62 (Q): N 119.166 119.166 117.898 1.268 RESID 62 (Q): HA 3.942 3.942 4.086 -0.144 RESID 62 (Q): C 177.293 177.293 178.077 -0.784 RESID 62 (Q): CA 58.280 58.280 57.754 0.526 RESID 62 (Q): CB 28.371 28.371 28.645 -0.275 RESID 62 (Q): H 7.697 7.697 7.504 0.193 RESID 63 (A): N 118.964 118.964 120.740 -1.776 RESID 63 (A): HA 4.242 4.242 4.241 0.001 RESID 63 (A): C 177.221 177.221 178.274 -1.053 RESID 63 (A): CA 53.137 53.137 53.403 -0.265 RESID 63 (A): CB 18.897 18.897 19.205 -0.308 RESID 63 (A): H 7.508 7.508 7.909 -0.401 RESID 64 (C): N 119.081 119.081 118.893 0.188 RESID 64 (C): HA 4.953 4.953 4.390 0.563 RESID 64 (C): C 172.052 172.052 174.810 -2.758 RESID 64 (C): CA 51.880 51.880 59.342 -7.462 RESID 64 (C): CB 34.328 34.328 25.309 9.019 RESID 64 (C): H 7.354 7.354 7.845 -0.491 RESID 65 (D): N 124.167 124.167 126.878 -2.711 RESID 65 (D): HA 4.325 4.325 4.428 -0.103 RESID 65 (D): C 176.496 176.496 176.047 0.449 RESID 65 (D): CA 56.724 56.724 56.169 0.555 RESID 65 (D): CB 41.313 41.313 41.510 -0.197 RESID 65 (D): H 8.142 8.142 8.514 -0.372 RESID 66 (K): N 118.844 118.844 118.566 0.278 RESID 66 (K): HA 4.524 4.524 4.543 -0.019 RESID 66 (K): C 175.586 175.586 176.616 -1.030 RESID 66 (K): CA 55.275 55.275 55.681 -0.406 RESID 66 (K): CB 32.598 32.598 32.109 0.489 RESID 66 (K): H 7.858 7.858 8.231 -0.373 RESID 67 (K): N 126.081 126.081 122.754 3.327 RESID 67 (K): HA 3.915 3.915 4.169 -0.254 RESID 67 (K): C 174.665 174.665 175.199 -0.534 RESID 67 (K): CA 57.827 57.827 56.802 1.025 RESID 67 (K): CB 34.059 34.059 32.800 1.259 RESID 67 (K): H 8.790 8.790 8.682 0.108 RESID 68 (Y): N 114.138 114.138 115.859 -1.721 RESID 68 (Y): HA 5.259 5.259 4.761 0.498 RESID 68 (Y): C 175.767 175.767 175.793 -0.026 RESID 68 (Y): CA 55.880 55.880 56.448 -0.568 RESID 68 (Y): CB 42.363 42.363 41.567 0.796 RESID 68 (Y): H 7.294 7.294 7.438 -0.144 RESID 69 (D): N 121.807 121.807 121.992 -0.185 RESID 69 (D): HA 4.640 4.640 4.681 -0.041 RESID 69 (D): C 177.812 177.812 177.400 0.412 RESID 69 (D): CA 52.110 52.110 54.160 -2.050 RESID 69 (D): CB 41.440 41.440 43.299 -1.859 RESID 69 (D): H 8.995 8.995 9.111 -0.116 RESID 70 (D): N 116.686 116.686 124.712 -8.026 RESID 70 (D): HA 4.424 4.424 4.439 -0.015 RESID 70 (D): C 177.054 177.054 176.906 0.148 RESID 70 (D): CA 56.381 56.381 56.658 -0.277 RESID 70 (D): CB 40.248 40.248 40.715 -0.467 RESID 70 (D): H 8.369 8.369 8.872 -0.503 RESID 71 (Q): N 117.949 117.949 117.282 0.667 RESID 71 (Q): HA 4.456 4.456 4.428 0.028 RESID 71 (Q): C 176.273 176.273 176.619 -0.346 RESID 71 (Q): CA 55.367 55.367 55.001 0.366 RESID 71 (Q): CB 29.330 29.330 28.765 0.565 RESID 71 (Q): H 8.274 8.274 8.174 0.100 RESID 72 (G): N 108.369 108.369 108.212 0.157 RESID 72 (G): C 174.145 174.145 173.935 0.210 RESID 72 (G): CA 45.823 45.823 44.999 0.824 RESID 72 (G): H 8.174 8.174 8.381 -0.207 RESID 73 (R): N 121.554 121.554 119.488 2.066 RESID 73 (R): HA 4.485 4.485 4.499 -0.014 RESID 73 (R): C 176.855 176.855 175.321 1.534 RESID 73 (R): CA 55.289 55.289 55.054 0.235 RESID 73 (R): CB 30.558 30.558 31.551 -0.993 RESID 73 (R): H 8.462 8.462 7.891 0.571 RESID 74 (E): N 122.784 122.784 121.448 1.336 RESID 74 (E): HA 4.483 4.483 4.483 0.000 RESID 74 (E): C 178.098 178.098 176.727 1.371 RESID 74 (E): CA 57.184 57.184 56.649 0.535 RESID 74 (E): CB 30.777 30.777 30.360 0.417 RESID 74 (E): H 8.703 8.703 8.644 0.059 RESID 75 (T): N 114.563 114.563 115.806 -1.243 RESID 75 (T): HA 4.212 4.212 4.414 -0.202 RESID 75 (T): C 175.170 175.170 175.485 -0.315 RESID 75 (T): CA 60.589 60.589 60.908 -0.319 RESID 75 (T): CB 70.952 70.952 70.256 0.696 RESID 75 (T): H 7.717 7.717 8.054 -0.337 RESID 76 (A): N 122.097 122.097 122.929 -0.832 RESID 76 (A): HA 4.038 4.038 4.032 0.006 RESID 76 (A): C 181.906 181.906 179.251 2.655 RESID 76 (A): CA 55.654 55.654 54.978 0.676 RESID 76 (A): CB 17.993 17.993 18.303 -0.310 RESID 76 (A): H 8.734 8.734 8.588 0.146 RESID 77 (C): N 115.347 115.347 117.243 -1.896 RESID 77 (C): HA 4.480 4.480 4.048 0.432 RESID 77 (C): C 176.299 176.299 176.449 -0.150 RESID 77 (C): CA 57.701 57.701 61.323 -3.622 RESID 77 (C): CB 35.631 35.631 25.352 10.279 RESID 77 (C): H 9.073 9.073 8.226 0.847 RESID 78 (A): N 128.517 128.517 122.483 6.034 RESID 78 (A): HA 3.855 3.855 3.845 0.010 RESID 78 (A): C 178.736 178.736 179.179 -0.443 RESID 78 (A): CA 55.633 55.633 55.022 0.611 RESID 78 (A): CB 19.191 19.191 17.887 1.304 RESID 78 (A): H 7.174 7.174 7.811 -0.637 RESID 79 (K): N 118.706 118.706 119.111 -0.405 RESID 79 (K): HA 3.803 3.803 4.096 -0.293 RESID 79 (K): C 179.611 179.611 178.711 0.900 RESID 79 (K): CA 59.725 59.725 58.921 0.804 RESID 79 (K): CB 32.653 32.653 32.359 0.294 RESID 79 (K): H 8.313 8.313 7.784 0.529 RESID 80 (G): N 104.822 104.822 108.045 -3.223 RESID 80 (G): C 176.504 176.504 176.112 0.392 RESID 80 (G): CA 46.839 46.839 47.260 -0.421 RESID 80 (G): H 8.175 8.175 7.783 0.392 RESID 81 (I): N 123.697 123.697 122.940 0.757 RESID 81 (I): HA 3.795 3.795 3.785 0.010 RESID 81 (I): C 177.334 177.334 178.312 -0.978 RESID 81 (I): CA 65.281 65.281 65.132 0.149 RESID 81 (I): CB 38.335 38.335 37.801 0.534 RESID 81 (I): H 7.590 7.590 7.546 0.044 RESID 82 (R): N 118.161 118.161 119.070 -0.909 RESID 82 (R): HA 3.935 3.935 4.301 -0.366 RESID 82 (R): C 178.662 178.662 179.316 -0.654 RESID 82 (R): CA 59.702 59.702 59.263 0.439 RESID 82 (R): CB 29.899 29.899 29.708 0.191 RESID 82 (R): H 7.569 7.569 7.805 -0.236 RESID 83 (E): N 115.085 115.085 118.306 -3.221 RESID 83 (E): HA 4.031 4.031 4.362 -0.331 RESID 83 (E): C 178.224 178.224 179.085 -0.861 RESID 83 (E): CA 58.304 58.304 59.338 -1.034 RESID 83 (E): CB 30.031 30.031 29.699 0.332 RESID 83 (E): H 7.786 7.786 8.253 -0.467 RESID 84 (K): N 119.183 119.183 118.912 0.271 RESID 84 (K): HA 3.830 3.830 3.936 -0.106 RESID 84 (K): C 177.933 177.933 177.556 0.377 RESID 84 (K): CA 59.043 59.043 58.485 0.558 RESID 84 (K): CB 33.650 33.650 32.595 1.055 RESID 84 (K): H 7.968 7.968 8.412 -0.444 RESID 85 (Y): N 113.663 113.663 114.242 -0.579 RESID 85 (Y): HA 4.703 4.703 4.684 0.019 RESID 85 (Y): C 174.729 174.729 174.467 0.262 RESID 85 (Y): CA 57.202 57.202 56.604 0.598 RESID 85 (Y): CB 37.902 37.902 37.608 0.294 RESID 85 (Y): H 7.562 7.562 7.520 0.042 RESID 86 (K): N 121.862 121.862 122.704 -0.842 RESID 86 (K): HA 4.512 4.512 4.452 0.060 RESID 86 (K): CA 54.942 54.942 54.902 0.040 RESID 86 (K): CB 32.102 32.102 31.524 0.578 RESID 86 (K): H 7.222 7.222 7.297 -0.075 RESID 87 (P): HA 4.323 4.323 4.443 -0.120 RESID 87 (P): C 176.576 176.576 175.857 0.719 RESID 87 (P): CA 63.020 63.020 62.550 0.470 RESID 87 (P): CB 32.240 32.240 32.423 -0.183 RESID 88 (A): N 125.029 125.029 123.188 1.841 RESID 88 (A): HA 4.254 4.254 4.463 -0.209 RESID 88 (A): C 177.301 177.301 176.735 0.566 RESID 88 (A): CA 52.281 52.281 51.939 0.342 RESID 88 (A): CB 19.202 19.202 17.703 1.499 RESID 88 (A): H 8.329 8.329 8.220 0.109 RESID 89 (V): N 121.843 121.843 120.277 1.566 RESID 89 (V): HA 3.944 3.944 4.262 -0.318 RESID 89 (V): C 174.791 174.791 174.156 0.635 RESID 89 (V): CA 61.981 61.981 60.654 1.327 RESID 89 (V): CB 33.485 33.485 34.846 -1.361 RESID 89 (V): H 8.075 8.075 7.595 0.480 RESID 90 (V): N 125.399 125.399 117.212 8.187 RESID 90 (V): HA 4.138 4.138 4.512 -0.374 RESID 90 (V): C 174.340 174.340 174.619 -0.279 RESID 90 (V): CA 61.162 61.162 61.257 -0.095 RESID 90 (V): CB 33.866 33.866 32.280 1.586 RESID 90 (V): H 8.229 8.229 8.074 0.155 RESID 91 (Y): N 124.848 124.848 126.638 -1.790 RESID 91 (Y): HA 4.771 4.771 5.087 -0.316 RESID 91 (Y): C 176.658 176.658 176.808 -0.150 RESID 91 (Y): CA 58.084 58.084 56.408 1.676 RESID 91 (Y): CB 41.535 41.535 39.397 2.138 RESID 91 (Y): H 9.145 9.145 8.822 0.323 RESID 92 (G): N 106.185 106.185 110.314 -4.129 RESID 92 (G): C 175.681 175.681 175.143 0.538 RESID 92 (G): CA 43.975 43.975 43.890 0.085 RESID 92 (G): H 8.730 8.730 8.885 -0.155 RESID 93 (Y): N 121.815 121.815 116.642 5.173 RESID 93 (Y): HA 3.975 3.975 4.236 -0.261 RESID 93 (Y): C 176.035 176.035 175.916 0.119 RESID 93 (Y): CA 61.046 61.046 59.688 1.358 RESID 93 (Y): CB 38.425 38.425 38.112 0.312 RESID 93 (Y): H 8.711 8.711 8.262 0.449 RESID 94 (D): N 115.507 115.507 118.214 -2.707 RESID 94 (D): HA 4.288 4.288 4.527 -0.239 RESID 94 (D): C 177.063 177.063 177.560 -0.497 RESID 94 (D): CA 53.011 53.011 53.927 -0.916 RESID 94 (D): CB 40.167 40.167 41.315 -1.148 RESID 94 (D): H 8.010 8.010 7.405 0.605 RESID 95 (G): N 107.196 107.196 107.919 -0.723 RESID 95 (G): C 173.936 173.936 174.059 -0.123 RESID 95 (G): CA 45.392 45.392 44.900 0.492 RESID 95 (G): H 7.986 7.986 7.658 0.328 RESID 96 (K): N 121.258 121.258 121.235 0.023 RESID 96 (K): HA 4.784 4.784 4.478 0.306 RESID 96 (K): CA 54.114 54.114 54.117 -0.003 RESID 96 (K): CB 31.762 31.762 32.529 -0.767 RESID 96 (K): H 7.877 7.877 7.566 0.311 RESID 97 (P): C 177.170 177.170 175.817 1.353 RESID 97 (P): CA 63.137 63.137 62.491 0.646 RESID 97 (P): CB 32.240 32.240 30.861 1.379 RESID 98 (L): N 123.503 123.503 121.849 1.654 RESID 98 (L): HA 4.360 4.360 4.808 -0.448 RESID 98 (L): C 176.354 176.354 175.945 0.409 RESID 98 (L): CA 53.927 53.927 52.993 0.934 RESID 98 (L): CB 42.272 42.272 44.137 -1.865 RESID 98 (L): H 8.850 8.850 7.755 1.095 RESID 99 (D): N 122.212 122.212 122.997 -0.785 RESID 99 (D): HA 4.597 4.597 4.736 -0.139 RESID 99 (D): C 175.819 175.819 175.076 0.743 RESID 99 (D): CA 53.856 53.856 54.420 -0.564 RESID 99 (D): CB 40.989 40.989 38.932 2.057 RESID 99 (D): H 8.517 8.517 8.795 -0.278 RESID 100 (L): N 125.874 125.874 120.900 4.974 RESID 100 (L): HA 4.366 4.366 4.651 -0.285 RESID 100 (L): C 178.426 178.426 178.004 0.422 RESID 100 (L): CA 53.631 53.631 55.130 -1.500 RESID 100 (L): CB 40.676 40.676 44.398 -3.722 RESID 100 (L): H 8.281 8.281 7.912 0.369 RESID 101 (G): N 110.604 110.604 109.120 1.484 RESID 101 (G): C 176.936 176.936 175.671 1.265 RESID 101 (G): CA 47.827 47.827 47.676 0.151 RESID 101 (G): H 8.914 8.914 7.978 0.936 RESID 102 (F): N 117.639 117.639 117.209 0.430 RESID 102 (F): HA 4.381 4.381 4.632 -0.251 RESID 102 (F): C 177.878 177.878 176.529 1.349 RESID 102 (F): CA 59.139 59.139 59.699 -0.560 RESID 102 (F): CB 36.935 36.935 39.175 -2.240 RESID 102 (F): H 7.992 7.992 7.873 0.119 RESID 103 (C): N 121.136 121.136 116.384 4.752 RESID 103 (C): HA 4.385 4.385 5.024 -0.639 RESID 103 (C): C 172.780 172.780 176.687 -3.907 RESID 103 (C): CA 53.696 53.696 58.134 -4.438 RESID 103 (C): CB 34.237 34.237 27.451 6.786 RESID 103 (C): H 7.362 7.362 7.864 -0.502 RESID 104 (T): N 114.773 114.773 116.696 -1.923 RESID 104 (T): HA 3.984 3.984 4.227 -0.243 RESID 104 (T): C 176.624 176.624 175.216 1.408 RESID 104 (T): CA 65.180 65.180 64.399 0.781 RESID 104 (T): CB 69.062 69.062 68.510 0.552 RESID 104 (T): H 7.864 7.864 8.402 -0.538 RESID 105 (L): N 119.785 119.785 120.367 -0.582 RESID 105 (L): HA 4.331 4.331 4.375 -0.044 RESID 105 (L): C 177.208 177.208 176.354 0.854 RESID 105 (L): CA 55.453 55.453 54.882 0.571 RESID 105 (L): CB 41.293 41.293 41.867 -0.574 RESID 105 (L): H 7.238 7.238 8.008 -0.770 RESID 106 (A): N 119.309 119.309 120.631 -1.322 RESID 106 (A): HA 4.527 4.527 4.774 -0.247 RESID 106 (A): C 178.769 178.769 175.962 2.807 RESID 106 (A): CA 52.049 52.049 51.325 0.724 RESID 106 (A): CB 18.820 18.820 21.840 -3.020 RESID 106 (A): H 7.432 7.432 7.617 -0.185 RESID 107 (G): N 109.793 109.793 106.883 2.910 RESID 107 (G): CA 47.119 47.119 45.447 1.672 RESID 107 (G): H 7.918 7.918 8.337 -0.419 RESID 108 (I): HA 4.266 4.266 4.032 0.234 RESID 108 (I): CA 63.263 63.263 63.252 0.011 RESID 108 (I): CB 38.261 38.261 38.144 0.117 RESID 109 (R): HA 4.755 4.755 4.361 0.394 RESID 109 (R): C 181.344 181.344 177.422 3.922 RESID 109 (R): CA 55.939 55.939 56.878 -0.939 RESID 109 (R): CB 30.283 30.283 28.399 1.884 RESID 110 (E): N 122.944 122.944 122.389 0.555 RESID 110 (E): HA 3.617 3.617 4.175 -0.558 RESID 110 (E): C 177.797 177.797 177.986 -0.189 RESID 110 (E): CA 60.728 60.728 59.753 0.975 RESID 110 (E): CB 28.871 28.871 29.536 -0.665 RESID 110 (E): H 8.003 8.003 7.708 0.295 RESID 111 (V): N 117.101 117.101 117.647 -0.546 RESID 111 (V): HA 3.511 3.511 3.638 -0.127 RESID 111 (V): C 177.710 177.710 178.387 -0.677 RESID 111 (V): CA 66.430 66.430 66.006 0.424 RESID 111 (V): CB 31.213 31.213 31.554 -0.341 RESID 111 (V): H 8.106 8.106 7.659 0.447 RESID 112 (D): N 122.242 122.242 119.537 2.705 RESID 112 (D): HA 4.304 4.304 4.483 -0.179 RESID 112 (D): C 176.912 176.912 177.955 -1.043 RESID 112 (D): CA 57.417 57.417 56.532 0.885 RESID 112 (D): CB 40.476 40.476 40.956 -0.480 RESID 112 (D): H 7.401 7.401 8.124 -0.723 RESID 113 (C): N 120.819 120.819 119.464 1.355 RESID 113 (C): HA 3.309 3.309 3.972 -0.663 RESID 113 (C): C 175.270 175.270 176.383 -1.113 RESID 113 (C): CA 59.759 59.759 61.742 -1.983 RESID 113 (C): CB 33.835 33.835 26.524 7.311 RESID 113 (C): H 7.785 7.785 8.190 -0.405 RESID 114 (R): N 118.654 118.654 118.541 0.113 RESID 114 (R): HA 3.641 3.641 4.047 -0.406 RESID 114 (R): C 179.018 179.018 178.638 0.380 RESID 114 (R): CA 60.193 60.193 59.091 1.102 RESID 114 (R): CB 29.713 29.713 29.916 -0.203 RESID 114 (R): H 8.142 8.142 7.597 0.545 RESID 115 (K): N 120.964 120.964 119.058 1.906 RESID 115 (K): HA 4.030 4.030 4.123 -0.093 RESID 115 (K): C 180.092 180.092 178.737 1.355 RESID 115 (K): CA 59.568 59.568 59.116 0.452 RESID 115 (K): CB 32.221 32.221 32.501 -0.280 RESID 115 (K): H 7.936 7.936 7.617 0.319 RESID 116 (D): N 121.690 121.690 119.364 2.326 RESID 116 (D): HA 4.513 4.513 4.542 -0.029 RESID 116 (D): C 179.419 179.419 178.186 1.233 RESID 116 (D): CA 57.237 57.237 56.400 0.837 RESID 116 (D): CB 40.648 40.648 41.149 -0.501 RESID 116 (D): H 8.558 8.558 7.865 0.693 RESID 117 (A): N 122.784 122.784 123.103 -0.319 RESID 117 (A): HA 4.023 4.023 3.908 0.115 RESID 117 (A): C 178.789 178.789 178.828 -0.039 RESID 117 (A): CA 55.051 55.051 55.004 0.047 RESID 117 (A): CB 19.175 19.175 18.442 0.733 RESID 117 (A): H 8.703 8.703 7.636 1.067 RESID 118 (Q): N 115.510 115.510 114.446 1.064 RESID 118 (Q): HA 3.944 3.944 4.033 -0.089 RESID 118 (Q): C 178.745 178.745 176.911 1.834 RESID 118 (Q): CA 58.482 58.482 57.370 1.112 RESID 118 (Q): CB 28.397 28.397 27.857 0.540 RESID 118 (Q): H 7.664 7.664 8.202 -0.538 RESID 119 (T): N 110.110 110.110 115.590 -5.480 RESID 119 (T): HA 4.237 4.237 4.140 0.097 RESID 119 (T): C 175.861 175.861 175.523 0.338 RESID 119 (T): CA 64.604 64.604 64.658 -0.054 RESID 119 (T): CB 69.716 69.716 68.731 0.985 RESID 119 (T): H 7.726 7.726 7.372 0.354 RESID 120 (C): N 118.523 118.523 120.634 -2.111 RESID 120 (C): HA 4.733 4.733 4.419 0.314 RESID 120 (C): C 175.165 175.165 175.161 0.004 RESID 120 (C): CA 52.973 52.973 58.925 -5.952 RESID 120 (C): CB 36.731 36.731 24.706 12.025 RESID 120 (C): H 7.756 7.756 8.270 -0.514 RESID 121 (D): N 119.081 119.081 122.155 -3.074 RESID 121 (D): HA 4.678 4.678 4.350 0.328 RESID 121 (D): CA 56.224 56.224 57.379 -1.155 RESID 121 (D): CB 42.731 42.731 41.205 1.526 RESID 121 (D): H 7.354 7.354 8.500 -1.146 RESID 122 (K): HA 3.575 3.575 4.505 -0.930 RESID 122 (K): C 175.510 175.510 177.273 -1.763 RESID 122 (K): CA 57.839 57.839 57.536 0.303 RESID 122 (K): CB 30.750 30.750 33.664 -2.914 RESID 123 (K): N 119.980 119.980 119.010 0.970 RESID 123 (K): HA 4.294 4.294 4.588 -0.294 RESID 123 (K): C 176.968 176.968 178.448 -1.480 RESID 123 (K): CA 55.904 55.904 57.215 -1.311 RESID 123 (K): CB 33.232 33.232 33.792 -0.560 RESID 123 (K): H 7.799 7.799 8.255 -0.456 RESID 124 (Y): N 122.378 122.378 121.743 0.635 RESID 124 (Y): HA 3.895 3.895 4.350 -0.455 RESID 124 (Y): C 177.126 177.126 176.776 0.350 RESID 124 (Y): CA 60.211 60.211 60.284 -0.073 RESID 124 (Y): CB 38.271 38.271 38.699 -0.428 RESID 124 (Y): H 8.536 8.536 8.384 0.152 RESID 125 (E): N 118.610 118.610 117.293 1.317 RESID 125 (E): HA 4.268 4.268 4.196 0.072 RESID 125 (E): C 177.387 177.387 177.715 -0.328 RESID 125 (E): CA 55.759 55.759 57.049 -1.290 RESID 125 (E): CB 27.321 27.321 28.706 -1.385 RESID 125 (E): H 8.385 8.385 8.995 -0.610 RESID 126 (S): N 115.949 115.949 116.244 -0.295 RESID 126 (S): HA 3.959 3.959 4.146 -0.187 RESID 126 (S): C 176.047 176.047 176.135 -0.088 RESID 126 (S): CA 62.439 62.439 61.967 0.472 RESID 126 (S): CB 63.299 63.299 62.885 0.414 RESID 126 (S): H 7.823 7.823 7.578 0.245 RESID 127 (D): N 120.920 120.920 123.162 -2.242 RESID 127 (D): HA 4.407 4.407 4.253 0.154 RESID 127 (D): C 178.234 178.234 178.387 -0.153 RESID 127 (D): CA 57.411 57.411 57.782 -0.371 RESID 127 (D): CB 39.716 39.716 40.105 -0.389 RESID 127 (D): H 8.683 8.683 7.974 0.709 RESID 128 (K): N 121.753 121.753 118.129 3.624 RESID 128 (K): HA 4.004 4.004 4.082 -0.078 RESID 128 (K): C 179.395 179.395 178.299 1.096 RESID 128 (K): CA 59.471 59.471 58.446 1.025 RESID 128 (K): CB 32.401 32.401 31.908 0.493 RESID 128 (K): H 7.771 7.771 7.633 0.138 RESID 129 (C): N 120.109 120.109 118.636 1.473 RESID 129 (C): HA 4.194 4.194 4.325 -0.131 RESID 129 (C): C 176.779 176.779 176.670 0.109 RESID 129 (C): CA 59.790 59.790 60.449 -0.659 RESID 129 (C): CB 36.879 36.879 26.967 9.912 RESID 129 (C): H 7.973 7.973 7.621 0.352 RESID 130 (L): N 121.804 121.804 122.902 -1.098 RESID 130 (L): HA 4.090 4.090 4.012 0.078 RESID 130 (L): C 179.373 179.373 179.124 0.249 RESID 130 (L): CA 57.368 57.368 58.270 -0.902 RESID 130 (L): CB 42.098 42.098 41.998 0.100 RESID 130 (L): H 8.666 8.666 8.647 0.019 RESID 131 (N): N 118.535 118.535 117.195 1.340 RESID 131 (N): HA 4.238 4.238 4.442 -0.204 RESID 131 (N): C 177.830 177.830 177.036 0.794 RESID 131 (N): CA 56.256 56.256 55.844 0.411 RESID 131 (N): CB 37.817 37.817 38.046 -0.229 RESID 131 (N): H 8.438 8.438 8.065 0.373 RESID 132 (A): N 121.485 121.485 121.603 -0.118 RESID 132 (A): HA 4.219 4.219 4.246 -0.027 RESID 132 (A): C 180.726 180.726 179.097 1.629 RESID 132 (A): CA 54.963 54.963 54.201 0.762 RESID 132 (A): CB 17.821 17.821 18.721 -0.900 RESID 132 (A): H 7.541 7.541 7.557 -0.016 RESID 133 (I): N 120.979 120.979 118.553 2.426 RESID 133 (I): HA 3.931 3.931 3.859 0.072 RESID 133 (I): C 178.114 178.114 177.764 0.350 RESID 133 (I): CA 63.353 63.353 63.511 -0.159 RESID 133 (I): CB 36.454 36.454 37.307 -0.853 RESID 133 (I): H 7.551 7.551 7.532 0.019 RESID 134 (K): N 121.415 121.415 118.829 2.586 RESID 134 (K): HA 3.588 3.588 4.271 -0.683 RESID 134 (K): C 179.561 179.561 178.366 1.195 RESID 134 (K): CA 60.108 60.108 59.241 0.867 RESID 134 (K): CB 32.161 32.161 31.859 0.302 RESID 134 (K): H 8.414 8.414 7.705 0.709 RESID 135 (E): N 116.099 116.099 117.930 -1.831 RESID 135 (E): HA 3.929 3.929 4.146 -0.217 RESID 135 (E): C 178.239 178.239 177.000 1.239 RESID 135 (E): CA 58.646 58.646 58.677 -0.031 RESID 135 (E): CB 29.638 29.638 28.763 0.875 RESID 135 (E): H 7.473 7.473 7.787 -0.314 RESID 136 (K): N 119.805 119.805 115.999 3.806 RESID 136 (K): HA 3.906 3.906 4.030 -0.124 RESID 136 (K): C 177.600 177.600 177.184 0.416 RESID 136 (K): CA 58.749 58.749 57.420 1.329 RESID 136 (K): CB 33.238 33.238 31.899 1.339 RESID 136 (K): H 7.540 7.540 7.690 -0.150 RESID 137 (Y): N 114.768 114.768 116.403 -1.635 RESID 137 (Y): HA 4.523 4.523 4.370 0.153 RESID 137 (Y): C 174.690 174.690 175.560 -0.870 RESID 137 (Y): CA 58.359 58.359 59.219 -0.860 RESID 137 (Y): CB 38.328 38.328 39.609 -1.281 RESID 137 (Y): H 7.488 7.488 7.480 0.008 RESID 138 (K): N 123.694 123.694 120.530 3.164 RESID 138 (K): HA 4.501 4.501 4.655 -0.154 RESID 138 (K): CA 55.282 55.282 53.350 1.932 RESID 138 (K): CB 32.124 32.124 31.974 0.149 RESID 138 (K): H 7.217 7.217 7.923 -0.706 RESID 139 (P): HA 4.452 4.452 4.410 0.042 RESID 139 (P): C 176.974 176.974 176.188 0.786 RESID 139 (P): CA 63.189 63.189 63.392 -0.204 RESID 139 (P): CB 32.251 32.251 31.446 0.805 RESID 140 (V): N 121.098 121.098 119.659 1.439 RESID 140 (V): HA 4.102 4.102 4.444 -0.342 RESID 140 (V): C 176.207 176.207 174.844 1.363 RESID 140 (V): CA 62.356 62.356 61.469 0.887 RESID 140 (V): CB 33.256 33.256 32.649 0.607 RESID 140 (V): H 8.272 8.272 8.027 0.245 RESID 141 (V): N 124.167 124.167 119.881 4.286 RESID 141 (V): HA 4.122 4.122 4.374 -0.252 RESID 141 (V): C 175.415 175.415 175.022 0.393 RESID 141 (V): CA 61.731 61.731 61.464 0.267 RESID 141 (V): CB 33.145 33.145 33.042 0.103 RESID 141 (V): H 8.142 8.142 7.479 0.663 RESID 142 (D): N 126.737 126.737 128.179 -1.442 RESID 142 (D): HA 4.812 4.812 5.018 -0.206 RESID 142 (D): CA 52.217 52.217 52.597 -0.380 RESID 142 (D): CB 41.368 41.368 41.073 0.295 RESID 142 (D): H 8.419 8.419 8.611 -0.192 RESID 143 (P): HA 4.411 4.411 4.405 0.006 RESID 143 (P): C 176.662 176.662 176.179 0.483 RESID 143 (P): CA 63.247 63.247 63.819 -0.572 RESID 143 (P): CB 32.310 32.310 32.268 0.042 RESID 144 (N): N 119.287 119.287 116.140 3.147 RESID 144 (N): HA 4.947 4.947 4.949 -0.002 RESID 144 (N): CA 51.633 51.633 51.551 0.082 RESID 144 (N): CB 38.859 38.859 40.096 -1.238 RESID 144 (N): H 8.432 8.432 8.055 0.377 RESID 145 (P): HA 4.680 4.680 4.569 0.111 RESID 145 (P): CA 61.640 61.640 62.191 -0.551 RESID 145 (P): CB 30.918 30.918 31.543 -0.625 RESID 146 (P): HA 4.377 4.377 4.304 0.073 RESID 146 (P): C 175.876 175.876 176.158 -0.282 RESID 146 (P): CA 63.174 63.174 63.583 -0.409 RESID 146 (P): CB 31.939 31.939 31.806 0.133 N HA C CA CB H RESID 28 (V): -1.590 -0.379 0.077 0.904 2.787 -0.304 RESID 29 (F): 2.251 0.565 -1.072 -1.730 1.680 0.632 RESID 30 (D): 0.104 0.211 ----- -0.743 -0.060 -0.237 RESID 31 (P): ----- -0.011 ----- -0.594 -0.394 ----- RESID 32 (P): ----- 0.008 0.595 -0.031 -0.459 ----- RESID 33 (T): -2.381 -0.103 -0.004 -1.268 1.686 -0.297 RESID 34 (Q): -4.355 -0.175 0.955 0.836 -0.837 -0.387 RESID 35 (Y): 2.997 -0.290 0.941 1.256 -0.302 1.104 RESID 36 (G): -1.297 ----- 1.493 -0.138 ----- -0.679 RESID 37 (Y): 0.551 -0.387 2.152 -0.113 -0.919 -0.065 RESID 38 (D): 2.272 0.042 1.043 -0.282 0.138 0.256 RESID 39 (G): -0.097 ----- 0.233 0.665 ----- -0.374 RESID 40 (K): 1.563 -0.184 ----- 0.993 -1.066 0.201 RESID 41 (P): ----- -0.264 0.693 0.046 0.033 ----- RESID 42 (L): 2.238 -0.201 -0.748 0.844 0.004 0.100 RESID 43 (D): -2.281 -0.235 -0.273 0.365 -0.438 -0.162 RESID 44 (A): -0.276 -0.122 0.558 0.768 -0.356 0.068 RESID 45 (S): 0.647 -0.001 0.241 0.217 -0.299 0.177 RESID 46 (F): 1.832 -0.037 0.853 -0.431 0.657 0.314 RESID 47 (C): -1.690 -0.065 -0.280 -4.860 10.873 -0.159 RESID 48 (R): -0.748 -0.010 0.651 0.435 0.231 0.086 RESID 49 (T): -5.202 0.303 -0.626 -2.925 0.355 -0.117 RESID 50 (A): 1.049 -0.011 0.949 0.053 -1.714 -0.119 RESID 51 (G): 3.230 ----- ----- 0.716 ----- 0.753 RESID 52 (S): ----- 0.177 -0.095 -0.963 -0.204 ----- RESID 53 (R): 0.412 0.111 -1.905 0.345 0.786 0.146 RESID 54 (E): 0.944 -0.284 -0.315 1.493 -0.397 -0.129 RESID 55 (K): 0.718 -0.203 0.255 1.494 -0.797 1.200 RESID 56 (D): 1.405 -0.181 -1.219 -0.008 -0.378 -0.205 RESID 57 (C): 0.733 -0.780 -0.700 0.148 8.363 0.257 RESID 58 (R): 0.655 -0.222 1.145 0.841 0.073 0.718 RESID 59 (K): 1.410 -0.065 1.185 0.564 0.358 0.031 RESID 60 (D): 2.252 0.041 1.299 -0.482 0.066 0.057 RESID 61 (V): 1.556 -0.225 1.581 2.018 -0.362 0.848 RESID 62 (Q): 1.268 -0.144 -0.784 0.526 -0.275 0.193 RESID 63 (A): -1.776 0.001 -1.053 -0.265 -0.308 -0.401 RESID 64 (C): 0.188 0.563 -2.758 -7.462 9.019 -0.491 RESID 65 (D): -2.711 -0.103 0.449 0.555 -0.197 -0.372 RESID 66 (K): 0.278 -0.019 -1.030 -0.406 0.489 -0.373 RESID 67 (K): 3.327 -0.254 -0.534 1.025 1.259 0.108 RESID 68 (Y): -1.721 0.498 -0.026 -0.568 0.796 -0.144 RESID 69 (D): -0.185 -0.041 0.412 -2.050 -1.859 -0.116 RESID 70 (D): -8.026 -0.015 0.148 -0.277 -0.467 -0.503 RESID 71 (Q): 0.667 0.028 -0.346 0.366 0.565 0.100 RESID 72 (G): 0.157 ----- 0.210 0.824 ----- -0.207 RESID 73 (R): 2.066 -0.014 1.534 0.235 -0.993 0.571 RESID 74 (E): 1.336 0.000 1.371 0.535 0.417 0.059 RESID 75 (T): -1.243 -0.202 -0.315 -0.319 0.696 -0.337 RESID 76 (A): -0.832 0.006 2.655 0.676 -0.310 0.146 RESID 77 (C): -1.896 0.432 -0.150 -3.622 10.279 0.847 RESID 78 (A): 6.034 0.010 -0.443 0.611 1.304 -0.637 RESID 79 (K): -0.405 -0.293 0.900 0.804 0.294 0.529 RESID 80 (G): -3.223 ----- 0.392 -0.421 ----- 0.392 RESID 81 (I): 0.757 0.010 -0.978 0.149 0.534 0.044 RESID 82 (R): -0.909 -0.366 -0.654 0.439 0.191 -0.236 RESID 83 (E): -3.221 -0.331 -0.861 -1.034 0.332 -0.467 RESID 84 (K): 0.271 -0.106 0.377 0.558 1.055 -0.444 RESID 85 (Y): -0.579 0.019 0.262 0.598 0.294 0.042 RESID 86 (K): -0.842 0.060 ----- 0.040 0.578 -0.075 RESID 87 (P): ----- -0.120 0.719 0.470 -0.183 ----- RESID 88 (A): 1.841 -0.209 0.566 0.342 1.499 0.109 RESID 89 (V): 1.566 -0.318 0.635 1.327 -1.361 0.480 RESID 90 (V): 8.187 -0.374 -0.279 -0.095 1.586 0.155 RESID 91 (Y): -1.790 -0.316 -0.150 1.676 2.138 0.323 RESID 92 (G): -4.129 ----- 0.538 0.085 ----- -0.155 RESID 93 (Y): 5.173 -0.261 0.119 1.358 0.312 0.449 RESID 94 (D): -2.707 -0.239 -0.497 -0.916 -1.148 0.605 RESID 95 (G): -0.723 ----- -0.123 0.492 ----- 0.328 RESID 96 (K): 0.023 0.306 ----- -0.003 -0.767 0.311 RESID 97 (P): ----- ----- 1.353 0.646 1.379 ----- RESID 98 (L): 1.654 -0.448 0.409 0.934 -1.865 1.095 RESID 99 (D): -0.785 -0.139 0.743 -0.564 2.057 -0.278 RESID 100 (L): 4.974 -0.285 0.422 -1.500 -3.722 0.369 RESID 101 (G): 1.484 ----- 1.265 0.151 ----- 0.936 RESID 102 (F): 0.430 -0.251 1.349 -0.560 -2.240 0.119 RESID 103 (C): 4.752 -0.639 -3.907 -4.438 6.786 -0.502 RESID 104 (T): -1.923 -0.243 1.408 0.781 0.552 -0.538 RESID 105 (L): -0.582 -0.044 0.854 0.571 -0.574 -0.770 RESID 106 (A): -1.322 -0.247 2.807 0.724 -3.020 -0.185 RESID 107 (G): 2.910 ----- ----- 1.672 ----- -0.419 RESID 108 (I): ----- 0.234 ----- 0.011 0.117 ----- RESID 109 (R): ----- 0.394 3.922 -0.939 1.884 ----- RESID 110 (E): 0.555 -0.558 -0.189 0.975 -0.665 0.295 RESID 111 (V): -0.546 -0.127 -0.677 0.424 -0.341 0.447 RESID 112 (D): 2.705 -0.179 -1.043 0.885 -0.480 -0.723 RESID 113 (C): 1.355 -0.663 -1.113 -1.983 7.311 -0.405 RESID 114 (R): 0.113 -0.406 0.380 1.102 -0.203 0.545 RESID 115 (K): 1.906 -0.093 1.355 0.452 -0.280 0.319 RESID 116 (D): 2.326 -0.029 1.233 0.837 -0.501 0.693 RESID 117 (A): -0.319 0.115 -0.039 0.047 0.733 1.067 RESID 118 (Q): 1.064 -0.089 1.834 1.112 0.540 -0.538 RESID 119 (T): -5.480 0.097 0.338 -0.054 0.985 0.354 RESID 120 (C): -2.111 0.314 0.004 -5.952 12.025 -0.514 RESID 121 (D): -3.074 0.328 ----- -1.155 1.526 -1.146 RESID 122 (K): ----- -0.930 -1.763 0.303 -2.914 ----- RESID 123 (K): 0.970 -0.294 -1.480 -1.311 -0.560 -0.456 RESID 124 (Y): 0.635 -0.455 0.350 -0.073 -0.428 0.152 RESID 125 (E): 1.317 0.072 -0.328 -1.290 -1.385 -0.610 RESID 126 (S): -0.295 -0.187 -0.088 0.472 0.414 0.245 RESID 127 (D): -2.242 0.154 -0.153 -0.371 -0.389 0.709 RESID 128 (K): 3.624 -0.078 1.096 1.025 0.493 0.138 RESID 129 (C): 1.473 -0.131 0.109 -0.659 9.912 0.352 RESID 130 (L): -1.098 0.078 0.249 -0.902 0.100 0.019 RESID 131 (N): 1.340 -0.204 0.794 0.411 -0.229 0.373 RESID 132 (A): -0.118 -0.027 1.629 0.762 -0.900 -0.016 RESID 133 (I): 2.426 0.072 0.350 -0.159 -0.853 0.019 RESID 134 (K): 2.586 -0.683 1.195 0.867 0.302 0.709 RESID 135 (E): -1.831 -0.217 1.239 -0.031 0.875 -0.314 RESID 136 (K): 3.806 -0.124 0.416 1.329 1.339 -0.150 RESID 137 (Y): -1.635 0.153 -0.870 -0.860 -1.281 0.008 RESID 138 (K): 3.164 -0.154 ----- 1.932 0.149 -0.706 RESID 139 (P): ----- 0.042 0.786 -0.204 0.805 ----- RESID 140 (V): 1.439 -0.342 1.363 0.887 0.607 0.245 RESID 141 (V): 4.286 -0.252 0.393 0.267 0.103 0.663 RESID 142 (D): -1.442 -0.206 ----- -0.380 0.295 -0.192 RESID 143 (P): ----- 0.006 0.483 -0.572 0.042 ----- RESID 144 (N): 3.147 -0.002 ----- 0.082 -1.238 0.377 RESID 145 (P): ----- 0.111 ----- -0.551 -0.625 ----- RESID 146 (P): ----- 0.073 -0.282 -0.409 0.133 ----- DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 107 Average Difference: -0.334 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 128 Average Difference: 0.064 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 107 Average Difference: -0.261 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 120 Average Difference: 0.067 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 2.739 ppm Count: 111 Average Difference: -0.644 +/- 2.674 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 107 Average Difference: -0.063 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 122.059 -1.018 RESID 27 (D): HA 4.638 4.638 4.713 -0.075 RESID 27 (D): C 175.878 175.878 175.700 0.178 RESID 27 (D): CA 54.382 54.382 54.016 0.366 RESID 27 (D): CB 41.729 41.729 40.559 1.170 RESID 27 (D): H 8.639 8.639 8.323 0.316 RESID 28 (V): N 119.901 119.901 121.597 -1.696 RESID 28 (V): HA 4.033 4.033 3.847 0.186 RESID 28 (V): C 175.521 175.521 174.702 0.819 RESID 28 (V): CA 62.216 62.216 63.568 -1.351 RESID 28 (V): CB 33.003 33.003 31.836 1.167 RESID 28 (V): H 8.113 8.113 7.753 0.360 RESID 29 (F): N 123.707 123.707 121.136 2.571 RESID 29 (F): HA 4.656 4.656 4.916 -0.260 RESID 29 (F): C 174.874 174.874 174.520 0.354 RESID 29 (F): CA 57.159 57.159 55.792 1.367 RESID 29 (F): CB 39.795 39.795 40.498 -0.703 RESID 29 (F): H 8.255 8.255 7.755 0.500 RESID 30 (D): N 124.203 124.203 123.111 1.092 RESID 30 (D): HA 4.838 4.838 4.779 0.059 RESID 30 (D): CA 52.385 52.385 50.461 1.924 RESID 30 (D): CB 40.801 40.801 41.737 -0.936 RESID 30 (D): H 8.226 8.226 8.518 -0.292 RESID 31 (P): HA 4.537 4.537 4.630 -0.093 RESID 31 (P): CA 61.664 61.664 62.108 -0.444 RESID 31 (P): CB 30.826 30.826 31.562 -0.736 RESID 32 (P): HA 4.426 4.426 4.473 -0.047 RESID 32 (P): C 177.226 177.226 176.783 0.443 RESID 32 (P): CA 63.169 63.169 63.548 -0.379 RESID 32 (P): CB 31.948 31.948 31.767 0.181 RESID 33 (T): N 114.158 114.158 119.367 -5.209 RESID 33 (T): HA 4.195 4.195 4.513 -0.318 RESID 33 (T): C 174.468 174.468 173.824 0.644 RESID 33 (T): CA 62.110 62.110 61.776 0.334 RESID 33 (T): CB 69.975 69.975 69.838 0.136 RESID 33 (T): H 8.096 8.096 8.283 -0.187 RESID 34 (Q): N 122.411 122.411 126.380 -3.969 RESID 34 (Q): HA 4.263 4.263 4.252 0.011 RESID 34 (Q): C 175.445 175.445 174.659 0.786 RESID 34 (Q): CA 55.763 55.763 55.163 0.600 RESID 34 (Q): CB 29.691 29.691 29.536 0.155 RESID 34 (Q): H 8.278 8.278 8.493 -0.215 RESID 35 (Y): N 121.048 121.048 120.077 0.971 RESID 35 (Y): HA 4.520 4.520 4.395 0.125 RESID 35 (Y): C 176.314 176.314 174.863 1.451 RESID 35 (Y): CA 57.972 57.972 56.785 1.187 RESID 35 (Y): CB 38.936 38.936 39.193 -0.257 RESID 35 (Y): H 8.227 8.227 7.790 0.437 RESID 36 (G): N 109.711 109.711 110.935 -1.224 RESID 36 (G): C 174.128 174.128 172.993 1.135 RESID 36 (G): CA 45.212 45.212 44.741 0.471 RESID 36 (G): H 8.247 8.247 8.113 0.134 RESID 37 (Y): N 120.302 120.302 116.315 3.987 RESID 37 (Y): HA 4.482 4.482 4.791 -0.309 RESID 37 (Y): C 175.864 175.864 174.136 1.728 RESID 37 (Y): CA 58.541 58.541 53.442 5.099 RESID 37 (Y): CB 38.715 38.715 39.907 -1.192 RESID 37 (Y): H 8.101 8.101 6.809 1.292 RESID 38 (D): N 121.883 121.883 121.556 0.327 RESID 38 (D): HA 4.486 4.486 4.674 -0.188 RESID 38 (D): C 176.538 176.538 176.860 -0.322 RESID 38 (D): CA 54.223 54.223 54.677 -0.454 RESID 38 (D): CB 40.988 40.988 40.587 0.401 RESID 38 (D): H 8.266 8.266 8.637 -0.371 RESID 39 (G): N 107.705 107.705 115.307 -7.602 RESID 39 (G): C 173.822 173.822 172.887 0.935 RESID 39 (G): CA 45.404 45.404 44.736 0.668 RESID 39 (G): H 7.647 7.647 8.063 -0.416 RESID 40 (K): N 121.621 121.621 122.096 -0.475 RESID 40 (K): HA 4.575 4.575 4.467 0.108 RESID 40 (K): CA 54.100 54.100 53.649 0.451 RESID 40 (K): CB 32.510 32.510 35.118 -2.608 RESID 40 (K): H 7.908 7.908 8.563 -0.655 RESID 41 (P): HA 4.352 4.352 4.638 -0.286 RESID 41 (P): C 176.806 176.806 176.153 0.653 RESID 41 (P): CA 62.758 62.758 62.614 0.144 RESID 41 (P): CB 32.314 32.314 32.752 -0.438 RESID 42 (L): N 123.488 123.488 122.827 0.661 RESID 42 (L): HA 4.049 4.049 4.488 -0.439 RESID 42 (L): C 174.973 174.973 175.851 -0.878 RESID 42 (L): CA 55.436 55.436 55.994 -0.558 RESID 42 (L): CB 42.093 42.093 41.434 0.659 RESID 42 (L): H 8.499 8.499 8.666 -0.167 RESID 43 (D): N 123.354 123.354 124.633 -1.279 RESID 43 (D): HA 4.498 4.498 4.752 -0.254 RESID 43 (D): C 175.947 175.947 176.588 -0.641 RESID 43 (D): CA 52.858 52.858 53.000 -0.142 RESID 43 (D): CB 42.221 42.221 44.430 -2.209 RESID 43 (D): H 7.789 7.789 7.852 -0.063 RESID 44 (A): N 120.147 120.147 122.687 -2.540 RESID 44 (A): HA 3.986 3.986 4.131 -0.145 RESID 44 (A): C 179.476 179.476 178.668 0.808 RESID 44 (A): CA 55.163 55.163 54.312 0.851 RESID 44 (A): CB 18.387 18.387 18.716 -0.330 RESID 44 (A): H 8.561 8.561 8.542 0.019 RESID 45 (S): N 115.037 115.037 114.610 0.427 RESID 45 (S): HA 4.151 4.151 4.005 0.146 RESID 45 (S): C 177.191 177.191 176.306 0.885 RESID 45 (S): CA 61.629 61.629 62.040 -0.411 RESID 45 (S): CB 62.804 62.804 62.730 0.074 RESID 45 (S): H 8.466 8.466 8.074 0.392 RESID 46 (F): N 125.030 125.030 119.583 5.447 RESID 46 (F): HA 4.231 4.231 4.425 -0.194 RESID 46 (F): C 176.850 176.850 178.559 -1.709 RESID 46 (F): CA 60.806 60.806 60.381 0.425 RESID 46 (F): CB 39.881 39.881 38.495 1.386 RESID 46 (F): H 8.034 8.034 7.407 0.627 RESID 47 (C): N 113.943 113.943 118.175 -4.232 RESID 47 (C): HA 4.251 4.251 4.138 0.113 RESID 47 (C): C 176.449 176.449 176.376 0.073 RESID 47 (C): CA 53.600 53.600 61.747 -8.147 RESID 47 (C): CB 36.391 36.391 25.282 11.110 RESID 47 (C): H 7.691 7.691 8.064 -0.373 RESID 48 (R): N 119.958 119.958 120.451 -0.493 RESID 48 (R): HA 4.080 4.080 4.099 -0.019 RESID 48 (R): C 177.904 177.904 177.557 0.347 RESID 48 (R): CA 58.907 58.907 59.359 -0.452 RESID 48 (R): CB 30.171 30.171 30.029 0.142 RESID 48 (R): H 7.628 7.628 8.349 -0.721 RESID 49 (T): N 106.445 106.445 114.589 -8.144 RESID 49 (T): HA 4.385 4.385 4.229 0.156 RESID 49 (T): C 174.758 174.758 175.010 -0.252 RESID 49 (T): CA 61.573 61.573 64.444 -2.871 RESID 49 (T): CB 68.794 68.794 68.702 0.092 RESID 49 (T): H 7.307 7.307 7.488 -0.181 RESID 50 (A): N 122.242 122.242 122.291 -0.049 RESID 50 (A): HA 4.404 4.404 4.255 0.149 RESID 50 (A): C 178.554 178.554 177.831 0.723 RESID 50 (A): CA 52.381 52.381 53.054 -0.673 RESID 50 (A): CB 18.395 18.395 19.818 -1.423 RESID 50 (A): H 7.401 7.401 7.290 0.111 RESID 51 (G): N 110.604 110.604 106.869 3.735 RESID 51 (G): CA 47.022 47.022 45.346 1.675 RESID 51 (G): H 8.285 8.285 7.833 0.452 RESID 52 (S): HA 4.382 4.382 4.196 0.186 RESID 52 (S): C 175.774 175.774 175.973 -0.199 RESID 52 (S): CA 60.803 60.803 60.106 0.697 RESID 52 (S): CB 62.827 62.827 62.900 -0.073 RESID 53 (R): N 119.682 119.682 119.664 0.018 RESID 53 (R): HA 4.880 4.880 4.212 0.668 RESID 53 (R): C 175.796 175.796 177.504 -1.708 RESID 53 (R): CA 55.738 55.738 56.721 -0.983 RESID 53 (R): CB 30.237 30.237 29.204 1.033 RESID 53 (R): H 7.894 7.894 8.425 -0.531 RESID 54 (E): N 122.318 122.318 121.094 1.224 RESID 54 (E): HA 3.595 3.595 3.851 -0.256 RESID 54 (E): C 177.523 177.523 177.949 -0.426 RESID 54 (E): CA 61.223 61.223 59.768 1.455 RESID 54 (E): CB 28.937 28.937 29.278 -0.341 RESID 54 (E): H 7.730 7.730 8.045 -0.315 RESID 55 (K): N 118.377 118.377 118.072 0.305 RESID 55 (K): HA 3.828 3.828 3.964 -0.136 RESID 55 (K): C 179.205 179.205 178.996 0.209 RESID 55 (K): CA 60.427 60.427 59.413 1.014 RESID 55 (K): CB 31.601 31.601 32.170 -0.569 RESID 55 (K): H 8.659 8.659 7.676 0.983 RESID 56 (D): N 121.614 121.614 119.633 1.981 RESID 56 (D): HA 4.311 4.311 4.535 -0.224 RESID 56 (D): C 177.393 177.393 177.040 0.353 RESID 56 (D): CA 57.316 57.316 56.795 0.521 RESID 56 (D): CB 40.423 40.423 41.363 -0.940 RESID 56 (D): H 7.646 7.646 7.957 -0.311 RESID 57 (C): N 120.345 120.345 120.221 0.124 RESID 57 (C): HA 3.601 3.601 4.007 -0.406 RESID 57 (C): C 175.772 175.772 176.454 -0.682 RESID 57 (C): CA 60.197 60.197 61.081 -0.884 RESID 57 (C): CB 33.966 33.966 25.645 8.320 RESID 57 (C): H 8.042 8.042 8.004 0.038 RESID 58 (R): N 120.293 120.293 118.573 1.720 RESID 58 (R): HA 3.676 3.676 3.888 -0.212 RESID 58 (R): C 179.633 179.633 178.567 1.066 RESID 58 (R): CA 60.386 60.386 59.104 1.282 RESID 58 (R): CB 29.841 29.841 29.244 0.597 RESID 58 (R): H 8.531 8.531 8.593 -0.062 RESID 59 (K): N 121.166 121.166 119.384 1.782 RESID 59 (K): HA 4.036 4.036 4.202 -0.166 RESID 59 (K): C 179.220 179.220 178.425 0.795 RESID 59 (K): CA 59.530 59.530 58.490 1.040 RESID 59 (K): CB 32.110 32.110 32.332 -0.222 RESID 59 (K): H 7.633 7.633 7.517 0.116 RESID 60 (D): N 122.166 122.166 119.851 2.315 RESID 60 (D): HA 4.431 4.431 4.446 -0.015 RESID 60 (D): C 179.709 179.709 178.557 1.152 RESID 60 (D): CA 57.703 57.703 57.010 0.693 RESID 60 (D): CB 40.672 40.672 40.889 -0.216 RESID 60 (D): H 8.221 8.221 7.579 0.642 RESID 61 (V): N 121.312 121.312 118.765 2.547 RESID 61 (V): HA 3.401 3.401 3.734 -0.333 RESID 61 (V): C 178.339 178.339 177.649 0.690 RESID 61 (V): CA 67.133 67.133 65.912 1.221 RESID 61 (V): CB 31.657 31.657 31.944 -0.287 RESID 61 (V): H 8.916 8.916 8.163 0.753 RESID 62 (Q): N 119.166 119.166 117.914 1.252 RESID 62 (Q): HA 3.942 3.942 4.227 -0.285 RESID 62 (Q): C 177.293 177.293 176.757 0.536 RESID 62 (Q): CA 58.280 58.280 57.505 0.775 RESID 62 (Q): CB 28.371 28.371 29.076 -0.705 RESID 62 (Q): H 7.697 7.697 7.552 0.145 RESID 63 (A): N 118.964 118.964 121.604 -2.640 RESID 63 (A): HA 4.242 4.242 4.351 -0.109 RESID 63 (A): C 177.221 177.221 176.841 0.380 RESID 63 (A): CA 53.137 53.137 52.108 1.029 RESID 63 (A): CB 18.897 18.897 19.068 -0.171 RESID 63 (A): H 7.508 7.508 7.521 -0.013 RESID 64 (C): N 119.081 119.081 118.574 0.507 RESID 64 (C): HA 4.953 4.953 4.631 0.322 RESID 64 (C): C 172.052 172.052 174.901 -2.849 RESID 64 (C): CA 51.880 51.880 58.750 -6.870 RESID 64 (C): CB 34.328 34.328 28.589 5.739 RESID 64 (C): H 7.354 7.354 7.374 -0.020 RESID 65 (D): N 124.167 124.167 126.327 -2.160 RESID 65 (D): HA 4.325 4.325 4.538 -0.213 RESID 65 (D): C 176.496 176.496 176.493 0.003 RESID 65 (D): CA 56.724 56.724 56.429 0.295 RESID 65 (D): CB 41.313 41.313 41.435 -0.122 RESID 65 (D): H 8.142 8.142 8.768 -0.626 RESID 66 (K): N 118.844 118.844 121.366 -2.522 RESID 66 (K): HA 4.524 4.524 4.544 -0.020 RESID 66 (K): C 175.586 175.586 176.295 -0.709 RESID 66 (K): CA 55.275 55.275 55.639 -0.364 RESID 66 (K): CB 32.598 32.598 32.309 0.289 RESID 66 (K): H 7.858 7.858 8.438 -0.580 RESID 67 (K): N 126.081 126.081 122.261 3.820 RESID 67 (K): HA 3.915 3.915 4.184 -0.269 RESID 67 (K): C 174.665 174.665 175.206 -0.541 RESID 67 (K): CA 57.827 57.827 57.138 0.689 RESID 67 (K): CB 34.059 34.059 33.127 0.932 RESID 67 (K): H 8.790 8.790 8.598 0.192 RESID 68 (Y): N 114.138 114.138 116.135 -1.997 RESID 68 (Y): HA 5.259 5.259 4.863 0.396 RESID 68 (Y): C 175.767 175.767 174.408 1.359 RESID 68 (Y): CA 55.880 55.880 57.056 -1.176 RESID 68 (Y): CB 42.363 42.363 41.974 0.389 RESID 68 (Y): H 7.294 7.294 7.393 -0.099 RESID 69 (D): N 121.807 121.807 121.808 -0.001 RESID 69 (D): HA 4.640 4.640 4.772 -0.132 RESID 69 (D): C 177.812 177.812 177.648 0.164 RESID 69 (D): CA 52.110 52.110 53.715 -1.605 RESID 69 (D): CB 41.440 41.440 43.753 -2.313 RESID 69 (D): H 8.995 8.995 8.884 0.111 RESID 70 (D): N 116.686 116.686 120.897 -4.211 RESID 70 (D): HA 4.424 4.424 4.494 -0.070 RESID 70 (D): C 177.054 177.054 177.349 -0.295 RESID 70 (D): CA 56.381 56.381 56.443 -0.062 RESID 70 (D): CB 40.248 40.248 40.849 -0.601 RESID 70 (D): H 8.369 8.369 8.769 -0.400 RESID 71 (Q): N 117.949 117.949 117.425 0.524 RESID 71 (Q): HA 4.456 4.456 4.355 0.101 RESID 71 (Q): C 176.273 176.273 176.771 -0.498 RESID 71 (Q): CA 55.367 55.367 55.614 -0.247 RESID 71 (Q): CB 29.330 29.330 29.124 0.206 RESID 71 (Q): H 8.274 8.274 8.171 0.103 RESID 72 (G): N 108.369 108.369 106.353 2.016 RESID 72 (G): C 174.145 174.145 174.073 0.072 RESID 72 (G): CA 45.823 45.823 45.372 0.451 RESID 72 (G): H 8.174 8.174 7.930 0.244 RESID 73 (R): N 121.554 121.554 118.964 2.590 RESID 73 (R): HA 4.485 4.485 4.708 -0.223 RESID 73 (R): C 176.855 176.855 175.443 1.412 RESID 73 (R): CA 55.289 55.289 53.554 1.735 RESID 73 (R): CB 30.558 30.558 31.900 -1.342 RESID 73 (R): H 8.462 8.462 8.109 0.353 RESID 74 (E): N 122.784 122.784 120.269 2.515 RESID 74 (E): HA 4.483 4.483 4.185 0.298 RESID 74 (E): C 178.098 178.098 177.028 1.070 RESID 74 (E): CA 57.184 57.184 57.419 -0.235 RESID 74 (E): CB 30.777 30.777 30.034 0.743 RESID 74 (E): H 8.703 8.703 8.607 0.096 RESID 75 (T): N 114.563 114.563 112.266 2.297 RESID 75 (T): HA 4.212 4.212 4.502 -0.290 RESID 75 (T): C 175.170 175.170 175.034 0.136 RESID 75 (T): CA 60.589 60.589 60.183 0.406 RESID 75 (T): CB 70.952 70.952 71.423 -0.471 RESID 75 (T): H 7.717 7.717 8.258 -0.541 RESID 76 (A): N 122.097 122.097 123.616 -1.519 RESID 76 (A): HA 4.038 4.038 4.068 -0.030 RESID 76 (A): C 181.906 181.906 179.252 2.654 RESID 76 (A): CA 55.654 55.654 54.905 0.749 RESID 76 (A): CB 17.993 17.993 18.269 -0.276 RESID 76 (A): H 8.734 8.734 8.643 0.092 RESID 77 (C): N 115.347 115.347 116.679 -1.332 RESID 77 (C): HA 4.480 4.480 4.247 0.233 RESID 77 (C): C 176.299 176.299 176.747 -0.448 RESID 77 (C): CA 57.701 57.701 60.061 -2.360 RESID 77 (C): CB 35.631 35.631 25.737 9.894 RESID 77 (C): H 9.073 9.073 8.100 0.973 RESID 78 (A): N 128.517 128.517 123.243 5.274 RESID 78 (A): HA 3.855 3.855 3.777 0.078 RESID 78 (A): C 178.736 178.736 178.957 -0.221 RESID 78 (A): CA 55.633 55.633 54.963 0.670 RESID 78 (A): CB 19.191 19.191 17.809 1.382 RESID 78 (A): H 7.174 7.174 7.779 -0.605 RESID 79 (K): N 118.706 118.706 118.816 -0.110 RESID 79 (K): HA 3.803 3.803 4.075 -0.272 RESID 79 (K): C 179.611 179.611 178.872 0.739 RESID 79 (K): CA 59.725 59.725 59.145 0.580 RESID 79 (K): CB 32.653 32.653 32.263 0.390 RESID 79 (K): H 8.313 8.313 7.780 0.533 RESID 80 (G): N 104.822 104.822 106.624 -1.802 RESID 80 (G): C 176.504 176.504 176.269 0.235 RESID 80 (G): CA 46.839 46.839 46.906 -0.066 RESID 80 (G): H 8.175 8.175 7.721 0.454 RESID 81 (I): N 123.697 123.697 122.351 1.346 RESID 81 (I): HA 3.795 3.795 3.763 0.032 RESID 81 (I): C 177.334 177.334 177.347 -0.013 RESID 81 (I): CA 65.281 65.281 64.290 0.991 RESID 81 (I): CB 38.335 38.335 37.965 0.370 RESID 81 (I): H 7.590 7.590 6.970 0.620 RESID 82 (R): N 118.161 118.161 119.308 -1.147 RESID 82 (R): HA 3.935 3.935 3.954 -0.019 RESID 82 (R): C 178.662 178.662 178.234 0.428 RESID 82 (R): CA 59.702 59.702 59.270 0.431 RESID 82 (R): CB 29.899 29.899 29.471 0.428 RESID 82 (R): H 7.569 7.569 7.601 -0.032 RESID 83 (E): N 115.085 115.085 119.249 -4.164 RESID 83 (E): HA 4.031 4.031 3.908 0.123 RESID 83 (E): C 178.224 178.224 178.514 -0.290 RESID 83 (E): CA 58.304 58.304 59.164 -0.860 RESID 83 (E): CB 30.031 30.031 29.137 0.894 RESID 83 (E): H 7.786 7.786 8.015 -0.229 RESID 84 (K): N 119.183 119.183 118.719 0.464 RESID 84 (K): HA 3.830 3.830 3.896 -0.066 RESID 84 (K): C 177.933 177.933 177.417 0.516 RESID 84 (K): CA 59.043 59.043 58.501 0.542 RESID 84 (K): CB 33.650 33.650 32.908 0.742 RESID 84 (K): H 7.968 7.968 7.692 0.276 RESID 85 (Y): N 113.663 113.663 115.147 -1.484 RESID 85 (Y): HA 4.703 4.703 4.670 0.033 RESID 85 (Y): C 174.729 174.729 175.984 -1.255 RESID 85 (Y): CA 57.202 57.202 56.810 0.392 RESID 85 (Y): CB 37.902 37.902 37.809 0.093 RESID 85 (Y): H 7.562 7.562 7.832 -0.270 RESID 86 (K): N 121.862 121.862 122.167 -0.305 RESID 86 (K): HA 4.512 4.512 4.348 0.164 RESID 86 (K): CA 54.942 54.942 55.057 -0.115 RESID 86 (K): CB 32.102 32.102 31.336 0.766 RESID 86 (K): H 7.222 7.222 7.594 -0.372 RESID 87 (P): HA 4.323 4.323 4.316 0.007 RESID 87 (P): C 176.576 176.576 175.929 0.647 RESID 87 (P): CA 63.020 63.020 63.147 -0.127 RESID 87 (P): CB 32.240 32.240 32.136 0.104 RESID 88 (A): N 125.029 125.029 123.044 1.985 RESID 88 (A): HA 4.254 4.254 4.208 0.046 RESID 88 (A): C 177.301 177.301 176.570 0.731 RESID 88 (A): CA 52.281 52.281 52.486 -0.206 RESID 88 (A): CB 19.202 19.202 17.913 1.289 RESID 88 (A): H 8.329 8.329 8.389 -0.060 RESID 89 (V): N 121.843 121.843 122.426 -0.583 RESID 89 (V): HA 3.944 3.944 4.209 -0.265 RESID 89 (V): C 174.791 174.791 174.149 0.642 RESID 89 (V): CA 61.981 61.981 61.012 0.969 RESID 89 (V): CB 33.485 33.485 35.113 -1.628 RESID 89 (V): H 8.075 8.075 7.838 0.237 RESID 90 (V): N 125.399 125.399 124.622 0.777 RESID 90 (V): HA 4.138 4.138 4.383 -0.245 RESID 90 (V): C 174.340 174.340 174.229 0.111 RESID 90 (V): CA 61.162 61.162 61.449 -0.287 RESID 90 (V): CB 33.866 33.866 32.419 1.447 RESID 90 (V): H 8.229 8.229 8.119 0.110 RESID 91 (Y): N 124.848 124.848 127.401 -2.553 RESID 91 (Y): HA 4.771 4.771 4.686 0.085 RESID 91 (Y): C 176.658 176.658 176.067 0.591 RESID 91 (Y): CA 58.084 58.084 57.690 0.394 RESID 91 (Y): CB 41.535 41.535 41.253 0.282 RESID 91 (Y): H 9.145 9.145 8.239 0.906 RESID 92 (G): N 106.185 106.185 107.285 -1.100 RESID 92 (G): C 175.681 175.681 175.161 0.520 RESID 92 (G): CA 43.975 43.975 44.049 -0.074 RESID 92 (G): H 8.730 8.730 8.468 0.262 RESID 93 (Y): N 121.815 121.815 120.127 1.688 RESID 93 (Y): HA 3.975 3.975 4.253 -0.278 RESID 93 (Y): C 176.035 176.035 176.177 -0.142 RESID 93 (Y): CA 61.046 61.046 59.589 1.457 RESID 93 (Y): CB 38.425 38.425 38.069 0.356 RESID 93 (Y): H 8.711 8.711 8.724 -0.013 RESID 94 (D): N 115.507 115.507 118.846 -3.339 RESID 94 (D): HA 4.288 4.288 4.303 -0.015 RESID 94 (D): C 177.063 177.063 177.491 -0.428 RESID 94 (D): CA 53.011 53.011 53.852 -0.841 RESID 94 (D): CB 40.167 40.167 40.607 -0.440 RESID 94 (D): H 8.010 8.010 7.493 0.517 RESID 95 (G): N 107.196 107.196 107.630 -0.434 RESID 95 (G): C 173.936 173.936 174.059 -0.123 RESID 95 (G): CA 45.392 45.392 44.848 0.544 RESID 95 (G): H 7.986 7.986 8.039 -0.053 RESID 96 (K): N 121.258 121.258 122.015 -0.757 RESID 96 (K): HA 4.784 4.784 4.461 0.323 RESID 96 (K): CA 54.114 54.114 54.079 0.035 RESID 96 (K): CB 31.762 31.762 32.271 -0.509 RESID 96 (K): H 7.877 7.877 7.531 0.346 RESID 97 (P): C 177.170 177.170 175.330 1.840 RESID 97 (P): CA 63.137 63.137 63.022 0.115 RESID 97 (P): CB 32.240 32.240 29.725 2.515 RESID 98 (L): N 123.503 123.503 119.670 3.833 RESID 98 (L): HA 4.360 4.360 4.694 -0.334 RESID 98 (L): C 176.354 176.354 175.546 0.808 RESID 98 (L): CA 53.927 53.927 53.714 0.213 RESID 98 (L): CB 42.272 42.272 43.477 -1.205 RESID 98 (L): H 8.850 8.850 7.687 1.163 RESID 99 (D): N 122.212 122.212 122.660 -0.448 RESID 99 (D): HA 4.597 4.597 4.839 -0.242 RESID 99 (D): C 175.819 175.819 176.341 -0.522 RESID 99 (D): CA 53.856 53.856 53.184 0.671 RESID 99 (D): CB 40.989 40.989 42.942 -1.953 RESID 99 (D): H 8.517 8.517 8.224 0.293 RESID 100 (L): N 125.874 125.874 113.599 12.275 RESID 100 (L): HA 4.366 4.366 3.626 0.740 RESID 100 (L): C 178.426 178.426 178.946 -0.520 RESID 100 (L): CA 53.631 53.631 56.400 -2.769 RESID 100 (L): CB 40.676 40.676 40.409 0.267 RESID 100 (L): H 8.281 8.281 8.506 -0.225 RESID 101 (G): N 110.604 110.604 108.224 2.380 RESID 101 (G): C 176.936 176.936 175.416 1.520 RESID 101 (G): CA 47.827 47.827 47.680 0.147 RESID 101 (G): H 8.914 8.914 8.807 0.107 RESID 102 (F): N 117.639 117.639 115.545 2.094 RESID 102 (F): HA 4.381 4.381 4.954 -0.573 RESID 102 (F): C 177.878 177.878 175.626 2.252 RESID 102 (F): CA 59.139 59.139 56.820 2.319 RESID 102 (F): CB 36.935 36.935 38.637 -1.702 RESID 102 (F): H 7.992 7.992 7.449 0.543 RESID 103 (C): N 121.136 121.136 117.988 3.148 RESID 103 (C): HA 4.385 4.385 4.567 -0.182 RESID 103 (C): C 172.780 172.780 176.469 -3.689 RESID 103 (C): CA 53.696 53.696 58.589 -4.893 RESID 103 (C): CB 34.237 34.237 28.370 5.867 RESID 103 (C): H 7.362 7.362 8.312 -0.950 RESID 104 (T): N 114.773 114.773 118.800 -4.027 RESID 104 (T): HA 3.984 3.984 4.094 -0.110 RESID 104 (T): C 176.624 176.624 175.366 1.258 RESID 104 (T): CA 65.180 65.180 65.242 -0.062 RESID 104 (T): CB 69.062 69.062 68.537 0.525 RESID 104 (T): H 7.864 7.864 8.172 -0.308 RESID 105 (L): N 119.785 119.785 119.798 -0.013 RESID 105 (L): HA 4.331 4.331 4.224 0.107 RESID 105 (L): C 177.208 177.208 177.505 -0.297 RESID 105 (L): CA 55.453 55.453 56.544 -1.091 RESID 105 (L): CB 41.293 41.293 40.358 0.935 RESID 105 (L): H 7.238 7.238 7.990 -0.752 RESID 106 (A): N 119.309 119.309 121.623 -2.314 RESID 106 (A): HA 4.527 4.527 4.428 0.099 RESID 106 (A): C 178.769 178.769 177.116 1.653 RESID 106 (A): CA 52.049 52.049 52.551 -0.502 RESID 106 (A): CB 18.820 18.820 19.807 -0.987 RESID 106 (A): H 7.432 7.432 7.814 -0.382 RESID 107 (G): N 109.793 109.793 106.373 3.420 RESID 107 (G): CA 47.119 47.119 45.352 1.767 RESID 107 (G): H 7.918 7.918 8.126 -0.208 RESID 108 (I): HA 4.266 4.266 3.921 0.345 RESID 108 (I): CA 63.263 63.263 63.519 -0.256 RESID 108 (I): CB 38.261 38.261 38.147 0.114 RESID 109 (R): HA 4.755 4.755 4.250 0.505 RESID 109 (R): C 181.344 181.344 177.862 3.482 RESID 109 (R): CA 55.939 55.939 57.357 -1.418 RESID 109 (R): CB 30.283 30.283 29.817 0.466 RESID 110 (E): N 122.944 122.944 120.947 1.997 RESID 110 (E): HA 3.617 3.617 4.417 -0.800 RESID 110 (E): C 177.797 177.797 179.050 -1.253 RESID 110 (E): CA 60.728 60.728 58.987 1.741 RESID 110 (E): CB 28.871 28.871 28.947 -0.076 RESID 110 (E): H 8.003 8.003 7.918 0.085 RESID 111 (V): N 117.101 117.101 119.406 -2.305 RESID 111 (V): HA 3.511 3.511 3.639 -0.128 RESID 111 (V): C 177.710 177.710 177.965 -0.255 RESID 111 (V): CA 66.430 66.430 65.876 0.554 RESID 111 (V): CB 31.213 31.213 31.252 -0.039 RESID 111 (V): H 8.106 8.106 7.472 0.634 RESID 112 (D): N 122.242 122.242 120.355 1.887 RESID 112 (D): HA 4.304 4.304 4.502 -0.198 RESID 112 (D): C 176.912 176.912 178.462 -1.550 RESID 112 (D): CA 57.417 57.417 57.540 -0.123 RESID 112 (D): CB 40.476 40.476 40.770 -0.294 RESID 112 (D): H 7.401 7.401 7.832 -0.430 RESID 113 (C): N 120.819 120.819 118.027 2.792 RESID 113 (C): HA 3.309 3.309 4.066 -0.757 RESID 113 (C): C 175.270 175.270 176.513 -1.243 RESID 113 (C): CA 59.759 59.759 62.176 -2.417 RESID 113 (C): CB 33.835 33.835 26.004 7.831 RESID 113 (C): H 7.785 7.785 8.440 -0.655 RESID 114 (R): N 118.654 118.654 121.603 -2.949 RESID 114 (R): HA 3.641 3.641 4.027 -0.386 RESID 114 (R): C 179.018 179.018 178.127 0.891 RESID 114 (R): CA 60.193 60.193 59.278 0.915 RESID 114 (R): CB 29.713 29.713 29.573 0.140 RESID 114 (R): H 8.142 8.142 8.094 0.048 RESID 115 (K): N 120.964 120.964 116.799 4.165 RESID 115 (K): HA 4.030 4.030 4.143 -0.113 RESID 115 (K): C 180.092 180.092 177.953 2.139 RESID 115 (K): CA 59.568 59.568 59.076 0.492 RESID 115 (K): CB 32.221 32.221 32.328 -0.107 RESID 115 (K): H 7.936 7.936 7.685 0.251 RESID 116 (D): N 121.690 121.690 118.705 2.985 RESID 116 (D): HA 4.513 4.513 4.721 -0.208 RESID 116 (D): C 179.419 179.419 177.959 1.460 RESID 116 (D): CA 57.237 57.237 56.810 0.427 RESID 116 (D): CB 40.648 40.648 41.466 -0.818 RESID 116 (D): H 8.558 8.558 7.675 0.883 RESID 117 (A): N 122.784 122.784 123.686 -0.902 RESID 117 (A): HA 4.023 4.023 4.110 -0.087 RESID 117 (A): C 178.789 178.789 179.694 -0.905 RESID 117 (A): CA 55.051 55.051 55.111 -0.060 RESID 117 (A): CB 19.175 19.175 18.666 0.509 RESID 117 (A): H 8.703 8.703 8.616 0.087 RESID 118 (Q): N 115.510 115.510 114.658 0.852 RESID 118 (Q): HA 3.944 3.944 4.144 -0.200 RESID 118 (Q): C 178.745 178.745 177.200 1.545 RESID 118 (Q): CA 58.482 58.482 57.602 0.880 RESID 118 (Q): CB 28.397 28.397 28.453 -0.056 RESID 118 (Q): H 7.664 7.664 7.867 -0.203 RESID 119 (T): N 110.110 110.110 109.266 0.844 RESID 119 (T): HA 4.237 4.237 4.369 -0.132 RESID 119 (T): C 175.861 175.861 174.406 1.455 RESID 119 (T): CA 64.604 64.604 63.127 1.478 RESID 119 (T): CB 69.716 69.716 69.538 0.178 RESID 119 (T): H 7.726 7.726 7.892 -0.166 RESID 120 (C): N 118.523 118.523 122.606 -4.083 RESID 120 (C): HA 4.733 4.733 4.667 0.066 RESID 120 (C): C 175.165 175.165 175.476 -0.311 RESID 120 (C): CA 52.973 52.973 58.804 -5.831 RESID 120 (C): CB 36.731 36.731 25.595 11.136 RESID 120 (C): H 7.756 7.756 7.811 -0.055 RESID 121 (D): N 119.081 119.081 122.452 -3.371 RESID 121 (D): HA 4.678 4.678 4.380 0.298 RESID 121 (D): CA 56.224 56.224 57.172 -0.948 RESID 121 (D): CB 42.731 42.731 41.230 1.502 RESID 121 (D): H 7.354 7.354 8.262 -0.908 RESID 122 (K): HA 3.575 3.575 4.457 -0.882 RESID 122 (K): C 175.510 175.510 176.915 -1.405 RESID 122 (K): CA 57.839 57.839 57.366 0.473 RESID 122 (K): CB 30.750 30.750 34.804 -4.054 RESID 123 (K): N 119.980 119.980 118.153 1.827 RESID 123 (K): HA 4.294 4.294 4.547 -0.253 RESID 123 (K): C 176.968 176.968 177.635 -0.667 RESID 123 (K): CA 55.904 55.904 56.178 -0.274 RESID 123 (K): CB 33.232 33.232 32.940 0.292 RESID 123 (K): H 7.799 7.799 8.153 -0.354 RESID 124 (Y): N 122.378 122.378 123.944 -1.566 RESID 124 (Y): HA 3.895 3.895 4.239 -0.344 RESID 124 (Y): C 177.126 177.126 176.396 0.730 RESID 124 (Y): CA 60.211 60.211 61.135 -0.924 RESID 124 (Y): CB 38.271 38.271 38.886 -0.615 RESID 124 (Y): H 8.536 8.536 7.836 0.700 RESID 125 (E): N 118.610 118.610 116.991 1.619 RESID 125 (E): HA 4.268 4.268 4.443 -0.175 RESID 125 (E): C 177.387 177.387 176.134 1.253 RESID 125 (E): CA 55.759 55.759 55.655 0.104 RESID 125 (E): CB 27.321 27.321 30.120 -2.799 RESID 125 (E): H 8.385 8.385 7.945 0.440 RESID 126 (S): N 115.949 115.949 116.854 -0.905 RESID 126 (S): HA 3.959 3.959 4.115 -0.156 RESID 126 (S): C 176.047 176.047 176.120 -0.073 RESID 126 (S): CA 62.439 62.439 62.109 0.330 RESID 126 (S): CB 63.299 63.299 63.130 0.169 RESID 126 (S): H 7.823 7.823 8.376 -0.553 RESID 127 (D): N 120.920 120.920 119.736 1.184 RESID 127 (D): HA 4.407 4.407 4.268 0.139 RESID 127 (D): C 178.234 178.234 177.673 0.561 RESID 127 (D): CA 57.411 57.411 58.082 -0.671 RESID 127 (D): CB 39.716 39.716 40.777 -1.061 RESID 127 (D): H 8.683 8.683 8.891 -0.208 RESID 128 (K): N 121.753 121.753 117.286 4.467 RESID 128 (K): HA 4.004 4.004 4.101 -0.097 RESID 128 (K): C 179.395 179.395 178.466 0.929 RESID 128 (K): CA 59.471 59.471 58.555 0.916 RESID 128 (K): CB 32.401 32.401 31.759 0.642 RESID 128 (K): H 7.771 7.771 8.004 -0.233 RESID 129 (C): N 120.109 120.109 119.134 0.975 RESID 129 (C): HA 4.194 4.194 4.285 -0.091 RESID 129 (C): C 176.779 176.779 176.744 0.035 RESID 129 (C): CA 59.790 59.790 61.743 -1.953 RESID 129 (C): CB 36.879 36.879 25.965 10.914 RESID 129 (C): H 7.973 7.973 7.924 0.049 RESID 130 (L): N 121.804 121.804 122.459 -0.655 RESID 130 (L): HA 4.090 4.090 3.907 0.183 RESID 130 (L): C 179.373 179.373 178.322 1.051 RESID 130 (L): CA 57.368 57.368 58.331 -0.963 RESID 130 (L): CB 42.098 42.098 42.103 -0.005 RESID 130 (L): H 8.666 8.666 8.497 0.169 RESID 131 (N): N 118.535 118.535 117.217 1.318 RESID 131 (N): HA 4.238 4.238 4.397 -0.159 RESID 131 (N): C 177.830 177.830 177.724 0.106 RESID 131 (N): CA 56.256 56.256 56.568 -0.312 RESID 131 (N): CB 37.817 37.817 38.363 -0.546 RESID 131 (N): H 8.438 8.438 7.859 0.579 RESID 132 (A): N 121.485 121.485 121.736 -0.251 RESID 132 (A): HA 4.219 4.219 4.412 -0.193 RESID 132 (A): C 180.726 180.726 178.910 1.816 RESID 132 (A): CA 54.963 54.963 54.529 0.434 RESID 132 (A): CB 17.821 17.821 18.783 -0.962 RESID 132 (A): H 7.541 7.541 7.966 -0.425 RESID 133 (I): N 120.979 120.979 119.561 1.418 RESID 133 (I): HA 3.931 3.931 4.098 -0.167 RESID 133 (I): C 178.114 178.114 177.521 0.593 RESID 133 (I): CA 63.353 63.353 62.597 0.756 RESID 133 (I): CB 36.454 36.454 37.577 -1.123 RESID 133 (I): H 7.551 7.551 7.499 0.052 RESID 134 (K): N 121.415 121.415 120.020 1.395 RESID 134 (K): HA 3.588 3.588 3.988 -0.400 RESID 134 (K): C 179.561 179.561 178.107 1.454 RESID 134 (K): CA 60.108 60.108 59.714 0.394 RESID 134 (K): CB 32.161 32.161 31.921 0.240 RESID 134 (K): H 8.414 8.414 8.124 0.290 RESID 135 (E): N 116.099 116.099 118.066 -1.967 RESID 135 (E): HA 3.929 3.929 4.133 -0.204 RESID 135 (E): C 178.239 178.239 179.512 -1.273 RESID 135 (E): CA 58.646 58.646 58.752 -0.106 RESID 135 (E): CB 29.638 29.638 29.240 0.398 RESID 135 (E): H 7.473 7.473 7.812 -0.339 RESID 136 (K): N 119.805 119.805 119.163 0.642 RESID 136 (K): HA 3.906 3.906 4.106 -0.200 RESID 136 (K): C 177.600 177.600 177.821 -0.221 RESID 136 (K): CA 58.749 58.749 58.149 0.600 RESID 136 (K): CB 33.238 33.238 32.937 0.301 RESID 136 (K): H 7.540 7.540 7.638 -0.098 RESID 137 (Y): N 114.768 114.768 116.289 -1.521 RESID 137 (Y): HA 4.523 4.523 4.573 -0.050 RESID 137 (Y): C 174.690 174.690 175.007 -0.317 RESID 137 (Y): CA 58.359 58.359 57.330 1.029 RESID 137 (Y): CB 38.328 38.328 37.365 0.963 RESID 137 (Y): H 7.488 7.488 8.190 -0.702 RESID 138 (K): N 123.694 123.694 122.581 1.113 RESID 138 (K): HA 4.501 4.501 4.458 0.043 RESID 138 (K): CA 55.282 55.282 54.920 0.362 RESID 138 (K): CB 32.124 32.124 31.699 0.425 RESID 138 (K): H 7.217 7.217 7.316 -0.099 RESID 139 (P): HA 4.452 4.452 4.521 -0.069 RESID 139 (P): C 176.974 176.974 175.894 1.080 RESID 139 (P): CA 63.189 63.189 62.576 0.613 RESID 139 (P): CB 32.251 32.251 30.496 1.755 RESID 140 (V): N 121.098 121.098 121.716 -0.618 RESID 140 (V): HA 4.102 4.102 4.252 -0.150 RESID 140 (V): C 176.207 176.207 175.317 0.890 RESID 140 (V): CA 62.356 62.356 62.547 -0.191 RESID 140 (V): CB 33.256 33.256 31.264 1.992 RESID 140 (V): H 8.272 8.272 7.848 0.424 RESID 141 (V): N 124.167 124.167 127.494 -3.327 RESID 141 (V): HA 4.122 4.122 4.335 -0.213 RESID 141 (V): C 175.415 175.415 176.097 -0.682 RESID 141 (V): CA 61.731 61.731 60.856 0.875 RESID 141 (V): CB 33.145 33.145 33.375 -0.230 RESID 141 (V): H 8.142 8.142 7.985 0.157 RESID 142 (D): N 126.737 126.737 123.436 3.301 RESID 142 (D): HA 4.812 4.812 4.645 0.167 RESID 142 (D): CA 52.217 52.217 53.779 -1.562 RESID 142 (D): CB 41.368 41.368 40.626 0.742 RESID 142 (D): H 8.419 8.419 8.302 0.117 RESID 143 (P): HA 4.411 4.411 4.358 0.053 RESID 143 (P): C 176.662 176.662 176.637 0.025 RESID 143 (P): CA 63.247 63.247 63.083 0.164 RESID 143 (P): CB 32.310 32.310 32.342 -0.032 RESID 144 (N): N 119.287 119.287 119.243 0.044 RESID 144 (N): HA 4.947 4.947 4.808 0.139 RESID 144 (N): CA 51.633 51.633 52.402 -0.769 RESID 144 (N): CB 38.859 38.859 38.522 0.337 RESID 144 (N): H 8.432 8.432 8.398 0.034 RESID 145 (P): HA 4.680 4.680 4.583 0.097 RESID 145 (P): CA 61.640 61.640 62.393 -0.753 RESID 145 (P): CB 30.918 30.918 31.130 -0.211 RESID 146 (P): HA 4.377 4.377 4.390 -0.013 RESID 146 (P): C 175.876 175.876 176.747 -0.871 RESID 146 (P): CA 63.174 63.174 62.747 0.427 RESID 146 (P): CB 31.939 31.939 32.332 -0.393 N HA C CA CB H RESID 28 (V): -1.696 0.186 0.819 -1.351 1.167 0.360 RESID 29 (F): 2.571 -0.260 0.354 1.367 -0.703 0.500 RESID 30 (D): 1.092 0.059 ----- 1.924 -0.936 -0.292 RESID 31 (P): ----- -0.093 ----- -0.444 -0.736 ----- RESID 32 (P): ----- -0.047 0.443 -0.379 0.181 ----- RESID 33 (T): -5.209 -0.318 0.644 0.334 0.136 -0.187 RESID 34 (Q): -3.969 0.011 0.786 0.600 0.155 -0.215 RESID 35 (Y): 0.971 0.125 1.451 1.187 -0.257 0.437 RESID 36 (G): -1.224 ----- 1.135 0.471 ----- 0.134 RESID 37 (Y): 3.987 -0.309 1.728 5.099 -1.192 1.292 RESID 38 (D): 0.327 -0.188 -0.322 -0.454 0.401 -0.371 RESID 39 (G): -7.602 ----- 0.935 0.668 ----- -0.416 RESID 40 (K): -0.475 0.108 ----- 0.451 -2.608 -0.655 RESID 41 (P): ----- -0.286 0.653 0.144 -0.438 ----- RESID 42 (L): 0.661 -0.439 -0.878 -0.558 0.659 -0.167 RESID 43 (D): -1.279 -0.254 -0.641 -0.142 -2.209 -0.063 RESID 44 (A): -2.540 -0.145 0.808 0.851 -0.330 0.019 RESID 45 (S): 0.427 0.146 0.885 -0.411 0.074 0.392 RESID 46 (F): 5.447 -0.194 -1.709 0.425 1.386 0.627 RESID 47 (C): -4.232 0.113 0.073 -8.147 11.110 -0.373 RESID 48 (R): -0.493 -0.019 0.347 -0.452 0.142 -0.721 RESID 49 (T): -8.144 0.156 -0.252 -2.871 0.092 -0.181 RESID 50 (A): -0.049 0.149 0.723 -0.673 -1.423 0.111 RESID 51 (G): 3.735 ----- ----- 1.675 ----- 0.452 RESID 52 (S): ----- 0.186 -0.199 0.697 -0.073 ----- RESID 53 (R): 0.018 0.668 -1.708 -0.983 1.033 -0.531 RESID 54 (E): 1.224 -0.256 -0.426 1.455 -0.341 -0.315 RESID 55 (K): 0.305 -0.136 0.209 1.014 -0.569 0.983 RESID 56 (D): 1.981 -0.224 0.353 0.521 -0.940 -0.311 RESID 57 (C): 0.124 -0.406 -0.682 -0.884 8.320 0.038 RESID 58 (R): 1.720 -0.212 1.066 1.282 0.597 -0.062 RESID 59 (K): 1.782 -0.166 0.795 1.040 -0.222 0.116 RESID 60 (D): 2.315 -0.015 1.152 0.693 -0.216 0.642 RESID 61 (V): 2.547 -0.333 0.690 1.221 -0.287 0.753 RESID 62 (Q): 1.252 -0.285 0.536 0.775 -0.705 0.145 RESID 63 (A): -2.640 -0.109 0.380 1.029 -0.171 -0.013 RESID 64 (C): 0.507 0.322 -2.849 -6.870 5.739 -0.020 RESID 65 (D): -2.160 -0.213 0.003 0.295 -0.122 -0.626 RESID 66 (K): -2.522 -0.020 -0.709 -0.364 0.289 -0.580 RESID 67 (K): 3.820 -0.269 -0.541 0.689 0.932 0.192 RESID 68 (Y): -1.997 0.396 1.359 -1.176 0.389 -0.099 RESID 69 (D): -0.001 -0.132 0.164 -1.605 -2.313 0.111 RESID 70 (D): -4.211 -0.070 -0.295 -0.062 -0.601 -0.400 RESID 71 (Q): 0.524 0.101 -0.498 -0.247 0.206 0.103 RESID 72 (G): 2.016 ----- 0.072 0.451 ----- 0.244 RESID 73 (R): 2.590 -0.223 1.412 1.735 -1.342 0.353 RESID 74 (E): 2.515 0.298 1.070 -0.235 0.743 0.096 RESID 75 (T): 2.297 -0.290 0.136 0.406 -0.471 -0.541 RESID 76 (A): -1.519 -0.030 2.654 0.749 -0.276 0.092 RESID 77 (C): -1.332 0.233 -0.448 -2.360 9.894 0.973 RESID 78 (A): 5.274 0.078 -0.221 0.670 1.382 -0.605 RESID 79 (K): -0.110 -0.272 0.739 0.580 0.390 0.533 RESID 80 (G): -1.802 ----- 0.235 -0.066 ----- 0.454 RESID 81 (I): 1.346 0.032 -0.013 0.991 0.370 0.620 RESID 82 (R): -1.147 -0.019 0.428 0.431 0.428 -0.032 RESID 83 (E): -4.164 0.123 -0.290 -0.860 0.894 -0.229 RESID 84 (K): 0.464 -0.066 0.516 0.542 0.742 0.276 RESID 85 (Y): -1.484 0.033 -1.255 0.392 0.093 -0.270 RESID 86 (K): -0.305 0.164 ----- -0.115 0.766 -0.372 RESID 87 (P): ----- 0.007 0.647 -0.127 0.104 ----- RESID 88 (A): 1.985 0.046 0.731 -0.206 1.289 -0.060 RESID 89 (V): -0.583 -0.265 0.642 0.969 -1.628 0.237 RESID 90 (V): 0.777 -0.245 0.111 -0.287 1.447 0.110 RESID 91 (Y): -2.553 0.085 0.591 0.394 0.282 0.906 RESID 92 (G): -1.100 ----- 0.520 -0.074 ----- 0.262 RESID 93 (Y): 1.688 -0.278 -0.142 1.457 0.356 -0.013 RESID 94 (D): -3.339 -0.015 -0.428 -0.841 -0.440 0.517 RESID 95 (G): -0.434 ----- -0.123 0.544 ----- -0.053 RESID 96 (K): -0.757 0.323 ----- 0.035 -0.509 0.346 RESID 97 (P): ----- ----- 1.840 0.115 2.515 ----- RESID 98 (L): 3.833 -0.334 0.808 0.213 -1.205 1.163 RESID 99 (D): -0.448 -0.242 -0.522 0.671 -1.953 0.293 RESID 100 (L): 12.275 0.740 -0.520 -2.769 0.267 -0.225 RESID 101 (G): 2.380 ----- 1.520 0.147 ----- 0.107 RESID 102 (F): 2.094 -0.573 2.252 2.319 -1.702 0.543 RESID 103 (C): 3.148 -0.182 -3.689 -4.893 5.867 -0.950 RESID 104 (T): -4.027 -0.110 1.258 -0.062 0.525 -0.308 RESID 105 (L): -0.013 0.107 -0.297 -1.091 0.935 -0.752 RESID 106 (A): -2.314 0.099 1.653 -0.502 -0.987 -0.382 RESID 107 (G): 3.420 ----- ----- 1.767 ----- -0.208 RESID 108 (I): ----- 0.345 ----- -0.256 0.114 ----- RESID 109 (R): ----- 0.505 3.482 -1.418 0.466 ----- RESID 110 (E): 1.997 -0.800 -1.253 1.741 -0.076 0.085 RESID 111 (V): -2.305 -0.128 -0.255 0.554 -0.039 0.634 RESID 112 (D): 1.887 -0.198 -1.550 -0.123 -0.294 -0.430 RESID 113 (C): 2.792 -0.757 -1.243 -2.417 7.831 -0.655 RESID 114 (R): -2.949 -0.386 0.891 0.915 0.140 0.048 RESID 115 (K): 4.165 -0.113 2.139 0.492 -0.107 0.251 RESID 116 (D): 2.985 -0.208 1.460 0.427 -0.818 0.883 RESID 117 (A): -0.902 -0.087 -0.905 -0.060 0.509 0.087 RESID 118 (Q): 0.852 -0.200 1.545 0.880 -0.056 -0.203 RESID 119 (T): 0.844 -0.132 1.455 1.478 0.178 -0.166 RESID 120 (C): -4.083 0.066 -0.311 -5.831 11.136 -0.055 RESID 121 (D): -3.371 0.298 ----- -0.948 1.502 -0.908 RESID 122 (K): ----- -0.882 -1.405 0.473 -4.054 ----- RESID 123 (K): 1.827 -0.253 -0.667 -0.274 0.292 -0.354 RESID 124 (Y): -1.566 -0.344 0.730 -0.924 -0.615 0.700 RESID 125 (E): 1.619 -0.175 1.253 0.104 -2.799 0.440 RESID 126 (S): -0.905 -0.156 -0.073 0.330 0.169 -0.553 RESID 127 (D): 1.184 0.139 0.561 -0.671 -1.061 -0.208 RESID 128 (K): 4.467 -0.097 0.929 0.916 0.642 -0.233 RESID 129 (C): 0.975 -0.091 0.035 -1.953 10.914 0.049 RESID 130 (L): -0.655 0.183 1.051 -0.963 -0.005 0.169 RESID 131 (N): 1.318 -0.159 0.106 -0.312 -0.546 0.579 RESID 132 (A): -0.251 -0.193 1.816 0.434 -0.962 -0.425 RESID 133 (I): 1.418 -0.167 0.593 0.756 -1.123 0.052 RESID 134 (K): 1.395 -0.400 1.454 0.394 0.240 0.290 RESID 135 (E): -1.967 -0.204 -1.273 -0.106 0.398 -0.339 RESID 136 (K): 0.642 -0.200 -0.221 0.600 0.301 -0.098 RESID 137 (Y): -1.521 -0.050 -0.317 1.029 0.963 -0.702 RESID 138 (K): 1.113 0.043 ----- 0.362 0.425 -0.099 RESID 139 (P): ----- -0.069 1.080 0.613 1.755 ----- RESID 140 (V): -0.618 -0.150 0.890 -0.191 1.992 0.424 RESID 141 (V): -3.327 -0.213 -0.682 0.875 -0.230 0.157 RESID 142 (D): 3.301 0.167 ----- -1.562 0.742 0.117 RESID 143 (P): ----- 0.053 0.025 0.164 -0.032 ----- RESID 144 (N): 0.044 0.139 ----- -0.769 0.337 0.034 RESID 145 (P): ----- 0.097 ----- -0.753 -0.211 ----- RESID 146 (P): ----- -0.013 -0.871 0.427 -0.393 ----- DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 107 Average Difference: -0.158 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 128 Average Difference: 0.055 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 107 Average Difference: -0.274 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 120 Average Difference: 0.052 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 2.630 ppm Count: 111 Average Difference: -0.569 +/- 2.580 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 107 Average Difference: -0.036 +/- 0.450 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 120.402 0.639 RESID 27 (D): HA 4.638 4.638 4.788 -0.150 RESID 27 (D): C 175.878 175.878 175.068 0.810 RESID 27 (D): CA 54.382 54.382 54.470 -0.088 RESID 27 (D): CB 41.729 41.729 40.916 0.813 RESID 27 (D): H 8.639 8.639 8.315 0.324 RESID 28 (V): N 119.901 119.901 120.935 -1.034 RESID 28 (V): HA 4.033 4.033 4.150 -0.117 RESID 28 (V): C 175.521 175.521 175.384 0.137 RESID 28 (V): CA 62.216 62.216 62.297 -0.081 RESID 28 (V): CB 33.003 33.003 30.295 2.708 RESID 28 (V): H 8.113 8.113 8.208 -0.095 RESID 29 (F): N 123.707 123.707 124.702 -0.995 RESID 29 (F): HA 4.656 4.656 4.705 -0.049 RESID 29 (F): C 174.874 174.874 173.893 0.981 RESID 29 (F): CA 57.159 57.159 56.667 0.492 RESID 29 (F): CB 39.795 39.795 40.350 -0.555 RESID 29 (F): H 8.255 8.255 7.753 0.501 RESID 30 (D): N 124.203 124.203 123.054 1.149 RESID 30 (D): HA 4.838 4.838 4.737 0.101 RESID 30 (D): CA 52.385 52.385 52.946 -0.561 RESID 30 (D): CB 40.801 40.801 41.622 -0.821 RESID 30 (D): H 8.226 8.226 8.533 -0.307 RESID 31 (P): HA 4.537 4.537 4.378 0.159 RESID 31 (P): CA 61.664 61.664 62.175 -0.511 RESID 31 (P): CB 30.826 30.826 31.617 -0.791 RESID 32 (P): HA 4.426 4.426 4.480 -0.054 RESID 32 (P): C 177.226 177.226 176.674 0.552 RESID 32 (P): CA 63.169 63.169 63.188 -0.019 RESID 32 (P): CB 31.948 31.948 32.121 -0.173 RESID 33 (T): N 114.158 114.158 117.548 -3.390 RESID 33 (T): HA 4.195 4.195 4.101 0.094 RESID 33 (T): C 174.468 174.468 174.883 -0.415 RESID 33 (T): CA 62.110 62.110 62.943 -0.833 RESID 33 (T): CB 69.975 69.975 69.074 0.901 RESID 33 (T): H 8.096 8.096 8.346 -0.250 RESID 34 (Q): N 122.411 122.411 125.222 -2.811 RESID 34 (Q): HA 4.263 4.263 4.256 0.007 RESID 34 (Q): C 175.445 175.445 176.132 -0.687 RESID 34 (Q): CA 55.763 55.763 55.776 -0.013 RESID 34 (Q): CB 29.691 29.691 29.067 0.624 RESID 34 (Q): H 8.278 8.278 8.114 0.164 RESID 35 (Y): N 121.048 121.048 117.215 3.833 RESID 35 (Y): HA 4.520 4.520 4.532 -0.012 RESID 35 (Y): C 176.314 176.314 176.150 0.164 RESID 35 (Y): CA 57.972 57.972 58.099 -0.127 RESID 35 (Y): CB 38.936 38.936 39.611 -0.675 RESID 35 (Y): H 8.227 8.227 7.296 0.931 RESID 36 (G): N 109.711 109.711 106.833 2.878 RESID 36 (G): C 174.128 174.128 174.436 -0.308 RESID 36 (G): CA 45.212 45.212 46.189 -0.977 RESID 36 (G): H 8.247 8.247 7.895 0.352 RESID 37 (Y): N 120.302 120.302 121.180 -0.878 RESID 37 (Y): HA 4.482 4.482 5.028 -0.546 RESID 37 (Y): C 175.864 175.864 175.111 0.753 RESID 37 (Y): CA 58.541 58.541 56.797 1.744 RESID 37 (Y): CB 38.715 38.715 39.807 -1.092 RESID 37 (Y): H 8.101 8.101 7.801 0.300 RESID 38 (D): N 121.883 121.883 117.413 4.470 RESID 38 (D): HA 4.486 4.486 4.699 -0.213 RESID 38 (D): C 176.538 176.538 176.493 0.045 RESID 38 (D): CA 54.223 54.223 54.378 -0.155 RESID 38 (D): CB 40.988 40.988 43.080 -2.092 RESID 38 (D): H 8.266 8.266 7.428 0.838 RESID 39 (G): N 107.705 107.705 111.749 -4.044 RESID 39 (G): C 173.822 173.822 173.093 0.729 RESID 39 (G): CA 45.404 45.404 45.124 0.280 RESID 39 (G): H 7.647 7.647 8.277 -0.630 RESID 40 (K): N 121.621 121.621 122.027 -0.406 RESID 40 (K): HA 4.575 4.575 4.545 0.030 RESID 40 (K): CA 54.100 54.100 52.780 1.320 RESID 40 (K): CB 32.510 32.510 34.189 -1.679 RESID 40 (K): H 7.908 7.908 7.503 0.405 RESID 41 (P): HA 4.352 4.352 4.955 -0.603 RESID 41 (P): C 176.806 176.806 177.961 -1.155 RESID 41 (P): CA 62.758 62.758 61.854 0.904 RESID 41 (P): CB 32.314 32.314 32.699 -0.385 RESID 42 (L): N 123.488 123.488 120.810 2.678 RESID 42 (L): HA 4.049 4.049 4.147 -0.098 RESID 42 (L): C 174.973 174.973 176.774 -1.801 RESID 42 (L): CA 55.436 55.436 55.795 -0.359 RESID 42 (L): CB 42.093 42.093 41.431 0.662 RESID 42 (L): H 8.499 8.499 8.150 0.349 RESID 43 (D): N 123.354 123.354 122.680 0.674 RESID 43 (D): HA 4.498 4.498 4.778 -0.280 RESID 43 (D): C 175.947 175.947 176.996 -1.049 RESID 43 (D): CA 52.858 52.858 52.519 0.339 RESID 43 (D): CB 42.221 42.221 44.004 -1.783 RESID 43 (D): H 7.789 7.789 8.106 -0.317 RESID 44 (A): N 120.147 120.147 125.257 -5.110 RESID 44 (A): HA 3.986 3.986 4.140 -0.154 RESID 44 (A): C 179.476 179.476 178.825 0.651 RESID 44 (A): CA 55.163 55.163 54.897 0.266 RESID 44 (A): CB 18.387 18.387 18.803 -0.416 RESID 44 (A): H 8.561 8.561 8.661 -0.100 RESID 45 (S): N 115.037 115.037 115.351 -0.314 RESID 45 (S): HA 4.151 4.151 4.202 -0.051 RESID 45 (S): C 177.191 177.191 176.482 0.709 RESID 45 (S): CA 61.629 61.629 60.609 1.020 RESID 45 (S): CB 62.804 62.804 63.070 -0.266 RESID 45 (S): H 8.466 8.466 8.060 0.406 RESID 46 (F): N 125.030 125.030 123.690 1.340 RESID 46 (F): HA 4.231 4.231 4.330 -0.099 RESID 46 (F): C 176.850 176.850 176.505 0.345 RESID 46 (F): CA 60.806 60.806 61.377 -0.571 RESID 46 (F): CB 39.881 39.881 39.387 0.494 RESID 46 (F): H 8.034 8.034 7.944 0.090 RESID 47 (C): N 113.943 113.943 116.991 -3.048 RESID 47 (C): HA 4.251 4.251 4.284 -0.033 RESID 47 (C): C 176.449 176.449 176.441 0.008 RESID 47 (C): CA 53.600 53.600 59.285 -5.685 RESID 47 (C): CB 36.391 36.391 25.232 11.159 RESID 47 (C): H 7.691 7.691 7.999 -0.308 RESID 48 (R): N 119.958 119.958 121.915 -1.957 RESID 48 (R): HA 4.080 4.080 4.052 0.028 RESID 48 (R): C 177.904 177.904 177.604 0.300 RESID 48 (R): CA 58.907 58.907 58.914 -0.007 RESID 48 (R): CB 30.171 30.171 29.264 0.907 RESID 48 (R): H 7.628 7.628 7.499 0.129 RESID 49 (T): N 106.445 106.445 115.345 -8.900 RESID 49 (T): HA 4.385 4.385 4.125 0.260 RESID 49 (T): C 174.758 174.758 174.916 -0.158 RESID 49 (T): CA 61.573 61.573 64.472 -2.899 RESID 49 (T): CB 68.794 68.794 68.299 0.494 RESID 49 (T): H 7.307 7.307 7.460 -0.153 RESID 50 (A): N 122.242 122.242 121.745 0.497 RESID 50 (A): HA 4.404 4.404 4.287 0.117 RESID 50 (A): C 178.554 178.554 177.650 0.904 RESID 50 (A): CA 52.381 52.381 52.422 -0.041 RESID 50 (A): CB 18.395 18.395 19.678 -1.283 RESID 50 (A): H 7.401 7.401 7.596 -0.195 RESID 51 (G): N 110.604 110.604 107.564 3.040 RESID 51 (G): CA 47.022 47.022 46.796 0.226 RESID 51 (G): H 8.285 8.285 7.605 0.680 RESID 52 (S): HA 4.382 4.382 4.274 0.108 RESID 52 (S): C 175.774 175.774 175.516 0.258 RESID 52 (S): CA 60.803 60.803 61.216 -0.413 RESID 52 (S): CB 62.827 62.827 63.237 -0.410 RESID 53 (R): N 119.682 119.682 118.954 0.728 RESID 53 (R): HA 4.880 4.880 4.538 0.342 RESID 53 (R): C 175.796 175.796 176.947 -1.151 RESID 53 (R): CA 55.738 55.738 56.244 -0.506 RESID 53 (R): CB 30.237 30.237 30.411 -0.174 RESID 53 (R): H 7.894 7.894 7.287 0.607 RESID 54 (E): N 122.318 122.318 121.152 1.166 RESID 54 (E): HA 3.595 3.595 4.075 -0.480 RESID 54 (E): C 177.523 177.523 177.781 -0.258 RESID 54 (E): CA 61.223 61.223 59.746 1.477 RESID 54 (E): CB 28.937 28.937 29.553 -0.616 RESID 54 (E): H 7.730 7.730 7.635 0.095 RESID 55 (K): N 118.377 118.377 118.102 0.275 RESID 55 (K): HA 3.828 3.828 3.989 -0.161 RESID 55 (K): C 179.205 179.205 178.878 0.327 RESID 55 (K): CA 60.427 60.427 59.234 1.193 RESID 55 (K): CB 31.601 31.601 32.149 -0.548 RESID 55 (K): H 8.659 8.659 8.169 0.490 RESID 56 (D): N 121.614 121.614 119.459 2.155 RESID 56 (D): HA 4.311 4.311 4.399 -0.088 RESID 56 (D): C 177.393 177.393 177.839 -0.446 RESID 56 (D): CA 57.316 57.316 57.472 -0.156 RESID 56 (D): CB 40.423 40.423 40.715 -0.292 RESID 56 (D): H 7.646 7.646 8.111 -0.465 RESID 57 (C): N 120.345 120.345 118.206 2.139 RESID 57 (C): HA 3.601 3.601 3.664 -0.063 RESID 57 (C): C 175.772 175.772 176.479 -0.707 RESID 57 (C): CA 60.197 60.197 61.171 -0.974 RESID 57 (C): CB 33.966 33.966 25.973 7.993 RESID 57 (C): H 8.042 8.042 7.437 0.605 RESID 58 (R): N 120.293 120.293 118.697 1.596 RESID 58 (R): HA 3.676 3.676 4.009 -0.333 RESID 58 (R): C 179.633 179.633 178.546 1.087 RESID 58 (R): CA 60.386 60.386 59.518 0.868 RESID 58 (R): CB 29.841 29.841 29.932 -0.091 RESID 58 (R): H 8.531 8.531 7.498 1.033 RESID 59 (K): N 121.166 121.166 119.468 1.698 RESID 59 (K): HA 4.036 4.036 4.167 -0.131 RESID 59 (K): C 179.220 179.220 178.858 0.362 RESID 59 (K): CA 59.530 59.530 58.589 0.941 RESID 59 (K): CB 32.110 32.110 32.051 0.059 RESID 59 (K): H 7.633 7.633 7.453 0.180 RESID 60 (D): N 122.166 122.166 120.692 1.474 RESID 60 (D): HA 4.431 4.431 4.442 -0.011 RESID 60 (D): C 179.709 179.709 178.837 0.872 RESID 60 (D): CA 57.703 57.703 58.030 -0.327 RESID 60 (D): CB 40.672 40.672 40.841 -0.169 RESID 60 (D): H 8.221 8.221 7.853 0.368 RESID 61 (V): N 121.312 121.312 118.949 2.363 RESID 61 (V): HA 3.401 3.401 3.716 -0.315 RESID 61 (V): C 178.339 178.339 176.413 1.926 RESID 61 (V): CA 67.133 67.133 65.772 1.361 RESID 61 (V): CB 31.657 31.657 31.716 -0.059 RESID 61 (V): H 8.916 8.916 8.003 0.913 RESID 62 (Q): N 119.166 119.166 116.889 2.277 RESID 62 (Q): HA 3.942 3.942 4.168 -0.226 RESID 62 (Q): C 177.293 177.293 177.784 -0.491 RESID 62 (Q): CA 58.280 58.280 57.242 1.038 RESID 62 (Q): CB 28.371 28.371 28.430 -0.059 RESID 62 (Q): H 7.697 7.697 7.509 0.188 RESID 63 (A): N 118.964 118.964 121.736 -2.772 RESID 63 (A): HA 4.242 4.242 4.263 -0.021 RESID 63 (A): C 177.221 177.221 178.134 -0.913 RESID 63 (A): CA 53.137 53.137 53.433 -0.296 RESID 63 (A): CB 18.897 18.897 19.349 -0.452 RESID 63 (A): H 7.508 7.508 7.572 -0.064 RESID 64 (C): N 119.081 119.081 120.031 -0.950 RESID 64 (C): HA 4.953 4.953 4.495 0.458 RESID 64 (C): C 172.052 172.052 175.527 -3.475 RESID 64 (C): CA 51.880 51.880 58.766 -6.886 RESID 64 (C): CB 34.328 34.328 25.927 8.401 RESID 64 (C): H 7.354 7.354 8.033 -0.679 RESID 65 (D): N 124.167 124.167 129.006 -4.839 RESID 65 (D): HA 4.325 4.325 4.364 -0.039 RESID 65 (D): C 176.496 176.496 177.627 -1.131 RESID 65 (D): CA 56.724 56.724 57.105 -0.381 RESID 65 (D): CB 41.313 41.313 40.593 0.720 RESID 65 (D): H 8.142 8.142 8.716 -0.574 RESID 66 (K): N 118.844 118.844 119.278 -0.434 RESID 66 (K): HA 4.524 4.524 4.154 0.370 RESID 66 (K): C 175.586 175.586 177.472 -1.886 RESID 66 (K): CA 55.275 55.275 57.826 -2.551 RESID 66 (K): CB 32.598 32.598 32.082 0.516 RESID 66 (K): H 7.858 7.858 8.477 -0.619 RESID 67 (K): N 126.081 126.081 114.495 11.586 RESID 67 (K): HA 3.915 3.915 3.655 0.260 RESID 67 (K): C 174.665 174.665 175.867 -1.202 RESID 67 (K): CA 57.827 57.827 58.516 -0.689 RESID 67 (K): CB 34.059 34.059 30.525 3.534 RESID 67 (K): H 8.790 8.790 8.355 0.435 RESID 68 (Y): N 114.138 114.138 118.003 -3.865 RESID 68 (Y): HA 5.259 5.259 4.663 0.596 RESID 68 (Y): C 175.767 175.767 176.129 -0.362 RESID 68 (Y): CA 55.880 55.880 57.570 -1.690 RESID 68 (Y): CB 42.363 42.363 40.583 1.780 RESID 68 (Y): H 7.294 7.294 8.091 -0.797 RESID 69 (D): N 121.807 121.807 121.165 0.642 RESID 69 (D): HA 4.640 4.640 4.611 0.029 RESID 69 (D): C 177.812 177.812 177.642 0.170 RESID 69 (D): CA 52.110 52.110 54.557 -2.447 RESID 69 (D): CB 41.440 41.440 43.384 -1.944 RESID 69 (D): H 8.995 8.995 8.877 0.118 RESID 70 (D): N 116.686 116.686 122.238 -5.552 RESID 70 (D): HA 4.424 4.424 4.439 -0.015 RESID 70 (D): C 177.054 177.054 177.218 -0.164 RESID 70 (D): CA 56.381 56.381 56.292 0.089 RESID 70 (D): CB 40.248 40.248 40.980 -0.732 RESID 70 (D): H 8.369 8.369 8.721 -0.352 RESID 71 (Q): N 117.949 117.949 117.266 0.683 RESID 71 (Q): HA 4.456 4.456 4.285 0.171 RESID 71 (Q): C 176.273 176.273 176.854 -0.581 RESID 71 (Q): CA 55.367 55.367 56.059 -0.692 RESID 71 (Q): CB 29.330 29.330 29.306 0.024 RESID 71 (Q): H 8.274 8.274 8.495 -0.221 RESID 72 (G): N 108.369 108.369 107.076 1.293 RESID 72 (G): C 174.145 174.145 174.153 -0.008 RESID 72 (G): CA 45.823 45.823 44.927 0.896 RESID 72 (G): H 8.174 8.174 8.175 -0.001 RESID 73 (R): N 121.554 121.554 119.914 1.640 RESID 73 (R): HA 4.485 4.485 4.475 0.010 RESID 73 (R): C 176.855 176.855 175.597 1.258 RESID 73 (R): CA 55.289 55.289 54.187 1.102 RESID 73 (R): CB 30.558 30.558 31.111 -0.553 RESID 73 (R): H 8.462 8.462 7.962 0.500 RESID 74 (E): N 122.784 122.784 120.636 2.148 RESID 74 (E): HA 4.483 4.483 4.379 0.104 RESID 74 (E): C 178.098 178.098 176.822 1.276 RESID 74 (E): CA 57.184 57.184 57.382 -0.198 RESID 74 (E): CB 30.777 30.777 29.374 1.403 RESID 74 (E): H 8.703 8.703 8.615 0.088 RESID 75 (T): N 114.563 114.563 114.785 -0.222 RESID 75 (T): HA 4.212 4.212 4.438 -0.226 RESID 75 (T): C 175.170 175.170 175.812 -0.642 RESID 75 (T): CA 60.589 60.589 59.967 0.622 RESID 75 (T): CB 70.952 70.952 70.956 -0.004 RESID 75 (T): H 7.717 7.717 8.161 -0.444 RESID 76 (A): N 122.097 122.097 121.538 0.559 RESID 76 (A): HA 4.038 4.038 4.081 -0.043 RESID 76 (A): C 181.906 181.906 179.136 2.770 RESID 76 (A): CA 55.654 55.654 54.803 0.851 RESID 76 (A): CB 17.993 17.993 18.144 -0.151 RESID 76 (A): H 8.734 8.734 8.701 0.033 RESID 77 (C): N 115.347 115.347 118.097 -2.750 RESID 77 (C): HA 4.480 4.480 4.321 0.159 RESID 77 (C): C 176.299 176.299 176.913 -0.614 RESID 77 (C): CA 57.701 57.701 60.517 -2.816 RESID 77 (C): CB 35.631 35.631 26.053 9.578 RESID 77 (C): H 9.073 9.073 8.303 0.770 RESID 78 (A): N 128.517 128.517 122.727 5.790 RESID 78 (A): HA 3.855 3.855 3.931 -0.076 RESID 78 (A): C 178.736 178.736 179.213 -0.477 RESID 78 (A): CA 55.633 55.633 55.213 0.420 RESID 78 (A): CB 19.191 19.191 18.124 1.067 RESID 78 (A): H 7.174 7.174 8.220 -1.046 RESID 79 (K): N 118.706 118.706 119.364 -0.658 RESID 79 (K): HA 3.803 3.803 4.031 -0.228 RESID 79 (K): C 179.611 179.611 178.632 0.979 RESID 79 (K): CA 59.725 59.725 59.191 0.534 RESID 79 (K): CB 32.653 32.653 32.505 0.148 RESID 79 (K): H 8.313 8.313 8.052 0.261 RESID 80 (G): N 104.822 104.822 107.393 -2.571 RESID 80 (G): C 176.504 176.504 176.476 0.028 RESID 80 (G): CA 46.839 46.839 47.214 -0.374 RESID 80 (G): H 8.175 8.175 7.967 0.208 RESID 81 (I): N 123.697 123.697 122.647 1.050 RESID 81 (I): HA 3.795 3.795 3.732 0.063 RESID 81 (I): C 177.334 177.334 177.402 -0.068 RESID 81 (I): CA 65.281 65.281 64.858 0.423 RESID 81 (I): CB 38.335 38.335 38.005 0.330 RESID 81 (I): H 7.590 7.590 7.920 -0.330 RESID 82 (R): N 118.161 118.161 119.206 -1.045 RESID 82 (R): HA 3.935 3.935 4.047 -0.112 RESID 82 (R): C 178.662 178.662 177.864 0.798 RESID 82 (R): CA 59.702 59.702 59.389 0.313 RESID 82 (R): CB 29.899 29.899 29.707 0.192 RESID 82 (R): H 7.569 7.569 7.657 -0.088 RESID 83 (E): N 115.085 115.085 117.770 -2.685 RESID 83 (E): HA 4.031 4.031 4.148 -0.117 RESID 83 (E): C 178.224 178.224 178.494 -0.270 RESID 83 (E): CA 58.304 58.304 57.793 0.511 RESID 83 (E): CB 30.031 30.031 29.186 0.845 RESID 83 (E): H 7.786 7.786 8.124 -0.338 RESID 84 (K): N 119.183 119.183 121.184 -2.001 RESID 84 (K): HA 3.830 3.830 3.767 0.063 RESID 84 (K): C 177.933 177.933 177.957 -0.024 RESID 84 (K): CA 59.043 59.043 59.020 0.023 RESID 84 (K): CB 33.650 33.650 32.148 1.502 RESID 84 (K): H 7.968 7.968 7.705 0.263 RESID 85 (Y): N 113.663 113.663 114.104 -0.441 RESID 85 (Y): HA 4.703 4.703 4.785 -0.082 RESID 85 (Y): C 174.729 174.729 174.251 0.478 RESID 85 (Y): CA 57.202 57.202 56.155 1.047 RESID 85 (Y): CB 37.902 37.902 37.542 0.360 RESID 85 (Y): H 7.562 7.562 7.560 0.002 RESID 86 (K): N 121.862 121.862 122.789 -0.927 RESID 86 (K): HA 4.512 4.512 4.564 -0.052 RESID 86 (K): CA 54.942 54.942 55.502 -0.560 RESID 86 (K): CB 32.102 32.102 32.177 -0.075 RESID 86 (K): H 7.222 7.222 7.284 -0.062 RESID 87 (P): HA 4.323 4.323 4.448 -0.125 RESID 87 (P): C 176.576 176.576 176.771 -0.195 RESID 87 (P): CA 63.020 63.020 62.701 0.319 RESID 87 (P): CB 32.240 32.240 32.468 -0.228 RESID 88 (A): N 125.029 125.029 124.302 0.727 RESID 88 (A): HA 4.254 4.254 4.212 0.042 RESID 88 (A): C 177.301 177.301 176.641 0.660 RESID 88 (A): CA 52.281 52.281 52.501 -0.220 RESID 88 (A): CB 19.202 19.202 17.693 1.509 RESID 88 (A): H 8.329 8.329 8.364 -0.035 RESID 89 (V): N 121.843 121.843 119.853 1.990 RESID 89 (V): HA 3.944 3.944 4.417 -0.473 RESID 89 (V): C 174.791 174.791 175.062 -0.271 RESID 89 (V): CA 61.981 61.981 59.987 1.994 RESID 89 (V): CB 33.485 33.485 34.765 -1.280 RESID 89 (V): H 8.075 8.075 7.679 0.396 RESID 90 (V): N 125.399 125.399 123.080 2.319 RESID 90 (V): HA 4.138 4.138 4.037 0.101 RESID 90 (V): C 174.340 174.340 175.073 -0.733 RESID 90 (V): CA 61.162 61.162 62.666 -1.504 RESID 90 (V): CB 33.866 33.866 31.276 2.590 RESID 90 (V): H 8.229 8.229 8.339 -0.110 RESID 91 (Y): N 124.848 124.848 127.605 -2.757 RESID 91 (Y): HA 4.771 4.771 4.851 -0.080 RESID 91 (Y): C 176.658 176.658 176.568 0.090 RESID 91 (Y): CA 58.084 58.084 56.976 1.108 RESID 91 (Y): CB 41.535 41.535 41.785 -0.251 RESID 91 (Y): H 9.145 9.145 7.801 1.344 RESID 92 (G): N 106.185 106.185 107.916 -1.731 RESID 92 (G): C 175.681 175.681 175.521 0.160 RESID 92 (G): CA 43.975 43.975 44.309 -0.334 RESID 92 (G): H 8.730 8.730 9.051 -0.321 RESID 93 (Y): N 121.815 121.815 118.429 3.386 RESID 93 (Y): HA 3.975 3.975 4.302 -0.327 RESID 93 (Y): C 176.035 176.035 176.092 -0.057 RESID 93 (Y): CA 61.046 61.046 59.416 1.630 RESID 93 (Y): CB 38.425 38.425 37.773 0.652 RESID 93 (Y): H 8.711 8.711 8.549 0.162 RESID 94 (D): N 115.507 115.507 115.361 0.146 RESID 94 (D): HA 4.288 4.288 4.765 -0.477 RESID 94 (D): C 177.063 177.063 176.547 0.516 RESID 94 (D): CA 53.011 53.011 53.783 -0.772 RESID 94 (D): CB 40.167 40.167 41.362 -1.195 RESID 94 (D): H 8.010 8.010 7.805 0.205 RESID 95 (G): N 107.196 107.196 109.043 -1.847 RESID 95 (G): C 173.936 173.936 173.971 -0.035 RESID 95 (G): CA 45.392 45.392 44.762 0.630 RESID 95 (G): H 7.986 7.986 7.663 0.323 RESID 96 (K): N 121.258 121.258 121.870 -0.612 RESID 96 (K): HA 4.784 4.784 4.578 0.206 RESID 96 (K): CA 54.114 54.114 54.020 0.094 RESID 96 (K): CB 31.762 31.762 32.547 -0.785 RESID 96 (K): H 7.877 7.877 7.529 0.348 RESID 97 (P): C 177.170 177.170 175.788 1.382 RESID 97 (P): CA 63.137 63.137 62.980 0.157 RESID 97 (P): CB 32.240 32.240 30.442 1.798 RESID 98 (L): N 123.503 123.503 121.590 1.913 RESID 98 (L): HA 4.360 4.360 4.805 -0.445 RESID 98 (L): C 176.354 176.354 174.981 1.373 RESID 98 (L): CA 53.927 53.927 52.810 1.117 RESID 98 (L): CB 42.272 42.272 45.625 -3.353 RESID 98 (L): H 8.850 8.850 7.629 1.221 RESID 99 (D): N 122.212 122.212 122.680 -0.468 RESID 99 (D): HA 4.597 4.597 4.720 -0.123 RESID 99 (D): C 175.819 175.819 176.741 -0.922 RESID 99 (D): CA 53.856 53.856 53.876 -0.020 RESID 99 (D): CB 40.989 40.989 42.982 -1.993 RESID 99 (D): H 8.517 8.517 8.570 -0.053 RESID 100 (L): N 125.874 125.874 113.540 12.334 RESID 100 (L): HA 4.366 4.366 4.103 0.263 RESID 100 (L): C 178.426 178.426 177.406 1.020 RESID 100 (L): CA 53.631 53.631 56.083 -2.452 RESID 100 (L): CB 40.676 40.676 39.280 1.396 RESID 100 (L): H 8.281 8.281 8.488 -0.207 RESID 101 (G): N 110.604 110.604 108.141 2.463 RESID 101 (G): C 176.936 176.936 175.236 1.700 RESID 101 (G): CA 47.827 47.827 46.689 1.138 RESID 101 (G): H 8.914 8.914 8.478 0.436 RESID 102 (F): N 117.639 117.639 119.738 -2.099 RESID 102 (F): HA 4.381 4.381 4.971 -0.590 RESID 102 (F): C 177.878 177.878 174.692 3.186 RESID 102 (F): CA 59.139 59.139 57.900 1.239 RESID 102 (F): CB 36.935 36.935 40.137 -3.202 RESID 102 (F): H 7.992 7.992 7.943 0.049 RESID 103 (C): N 121.136 121.136 117.696 3.440 RESID 103 (C): HA 4.385 4.385 4.949 -0.564 RESID 103 (C): C 172.780 172.780 176.281 -3.501 RESID 103 (C): CA 53.696 53.696 57.257 -3.561 RESID 103 (C): CB 34.237 34.237 27.500 6.737 RESID 103 (C): H 7.362 7.362 8.238 -0.876 RESID 104 (T): N 114.773 114.773 118.509 -3.736 RESID 104 (T): HA 3.984 3.984 4.100 -0.116 RESID 104 (T): C 176.624 176.624 175.611 1.013 RESID 104 (T): CA 65.180 65.180 66.075 -0.895 RESID 104 (T): CB 69.062 69.062 68.490 0.572 RESID 104 (T): H 7.864 7.864 7.954 -0.090 RESID 105 (L): N 119.785 119.785 117.116 2.669 RESID 105 (L): HA 4.331 4.331 4.572 -0.241 RESID 105 (L): C 177.208 177.208 176.256 0.952 RESID 105 (L): CA 55.453 55.453 54.972 0.481 RESID 105 (L): CB 41.293 41.293 40.599 0.694 RESID 105 (L): H 7.238 7.238 7.724 -0.486 RESID 106 (A): N 119.309 119.309 121.542 -2.233 RESID 106 (A): HA 4.527 4.527 4.684 -0.157 RESID 106 (A): C 178.769 178.769 176.086 2.683 RESID 106 (A): CA 52.049 52.049 51.606 0.443 RESID 106 (A): CB 18.820 18.820 21.791 -2.971 RESID 106 (A): H 7.432 7.432 7.548 -0.116 RESID 107 (G): N 109.793 109.793 106.143 3.650 RESID 107 (G): CA 47.119 47.119 45.850 1.269 RESID 107 (G): H 7.918 7.918 8.401 -0.483 RESID 108 (I): HA 4.266 4.266 4.020 0.246 RESID 108 (I): CA 63.263 63.263 63.023 0.240 RESID 108 (I): CB 38.261 38.261 37.224 1.037 RESID 109 (R): HA 4.755 4.755 3.969 0.786 RESID 109 (R): C 181.344 181.344 178.138 3.206 RESID 109 (R): CA 55.939 55.939 58.349 -2.410 RESID 109 (R): CB 30.283 30.283 29.138 1.145 RESID 110 (E): N 122.944 122.944 119.268 3.676 RESID 110 (E): HA 3.617 3.617 4.099 -0.482 RESID 110 (E): C 177.797 177.797 178.484 -0.687 RESID 110 (E): CA 60.728 60.728 60.139 0.590 RESID 110 (E): CB 28.871 28.871 29.172 -0.301 RESID 110 (E): H 8.003 8.003 8.672 -0.669 RESID 111 (V): N 117.101 117.101 118.762 -1.661 RESID 111 (V): HA 3.511 3.511 3.648 -0.137 RESID 111 (V): C 177.710 177.710 178.333 -0.623 RESID 111 (V): CA 66.430 66.430 66.388 0.043 RESID 111 (V): CB 31.213 31.213 31.497 -0.284 RESID 111 (V): H 8.106 8.106 7.575 0.531 RESID 112 (D): N 122.242 122.242 119.090 3.152 RESID 112 (D): HA 4.304 4.304 4.448 -0.144 RESID 112 (D): C 176.912 176.912 177.885 -0.973 RESID 112 (D): CA 57.417 57.417 56.537 0.880 RESID 112 (D): CB 40.476 40.476 41.111 -0.635 RESID 112 (D): H 7.401 7.401 7.599 -0.198 RESID 113 (C): N 120.819 120.819 120.181 0.638 RESID 113 (C): HA 3.309 3.309 3.994 -0.685 RESID 113 (C): C 175.270 175.270 176.757 -1.487 RESID 113 (C): CA 59.759 59.759 62.450 -2.691 RESID 113 (C): CB 33.835 33.835 26.559 7.276 RESID 113 (C): H 7.785 7.785 8.262 -0.477 RESID 114 (R): N 118.654 118.654 119.280 -0.626 RESID 114 (R): HA 3.641 3.641 4.062 -0.421 RESID 114 (R): C 179.018 179.018 178.337 0.681 RESID 114 (R): CA 60.193 60.193 59.301 0.892 RESID 114 (R): CB 29.713 29.713 30.069 -0.356 RESID 114 (R): H 8.142 8.142 8.537 -0.395 RESID 115 (K): N 120.964 120.964 118.465 2.499 RESID 115 (K): HA 4.030 4.030 4.090 -0.060 RESID 115 (K): C 180.092 180.092 179.113 0.979 RESID 115 (K): CA 59.568 59.568 59.225 0.343 RESID 115 (K): CB 32.221 32.221 32.249 -0.028 RESID 115 (K): H 7.936 7.936 7.549 0.387 RESID 116 (D): N 121.690 121.690 118.957 2.733 RESID 116 (D): HA 4.513 4.513 4.595 -0.082 RESID 116 (D): C 179.419 179.419 178.128 1.291 RESID 116 (D): CA 57.237 57.237 56.373 0.864 RESID 116 (D): CB 40.648 40.648 40.982 -0.334 RESID 116 (D): H 8.558 8.558 7.628 0.930 RESID 117 (A): N 122.784 122.784 123.994 -1.210 RESID 117 (A): HA 4.023 4.023 4.065 -0.042 RESID 117 (A): C 178.789 178.789 179.434 -0.645 RESID 117 (A): CA 55.051 55.051 55.120 -0.069 RESID 117 (A): CB 19.175 19.175 18.358 0.817 RESID 117 (A): H 8.703 8.703 7.827 0.876 RESID 118 (Q): N 115.510 115.510 116.350 -0.840 RESID 118 (Q): HA 3.944 3.944 4.143 -0.199 RESID 118 (Q): C 178.745 178.745 177.391 1.354 RESID 118 (Q): CA 58.482 58.482 57.769 0.713 RESID 118 (Q): CB 28.397 28.397 28.259 0.138 RESID 118 (Q): H 7.664 7.664 8.576 -0.912 RESID 119 (T): N 110.110 110.110 114.368 -4.258 RESID 119 (T): HA 4.237 4.237 4.208 0.029 RESID 119 (T): C 175.861 175.861 175.754 0.107 RESID 119 (T): CA 64.604 64.604 64.935 -0.331 RESID 119 (T): CB 69.716 69.716 69.085 0.631 RESID 119 (T): H 7.726 7.726 7.543 0.183 RESID 120 (C): N 118.523 118.523 121.642 -3.119 RESID 120 (C): HA 4.733 4.733 4.426 0.307 RESID 120 (C): C 175.165 175.165 175.508 -0.343 RESID 120 (C): CA 52.973 52.973 59.336 -6.363 RESID 120 (C): CB 36.731 36.731 24.494 12.237 RESID 120 (C): H 7.756 7.756 7.997 -0.240 RESID 121 (D): N 119.081 119.081 123.821 -4.740 RESID 121 (D): HA 4.678 4.678 4.469 0.209 RESID 121 (D): CA 56.224 56.224 56.694 -0.470 RESID 121 (D): CB 42.731 42.731 40.869 1.862 RESID 121 (D): H 7.354 7.354 8.515 -1.161 RESID 122 (K): HA 3.575 3.575 4.448 -0.873 RESID 122 (K): C 175.510 175.510 178.371 -2.861 RESID 122 (K): CA 57.839 57.839 57.608 0.231 RESID 122 (K): CB 30.750 30.750 34.175 -3.425 RESID 123 (K): N 119.980 119.980 119.367 0.613 RESID 123 (K): HA 4.294 4.294 4.458 -0.164 RESID 123 (K): C 176.968 176.968 178.504 -1.536 RESID 123 (K): CA 55.904 55.904 57.839 -1.935 RESID 123 (K): CB 33.232 33.232 33.821 -0.589 RESID 123 (K): H 7.799 7.799 8.197 -0.398 RESID 124 (Y): N 122.378 122.378 121.888 0.490 RESID 124 (Y): HA 3.895 3.895 4.268 -0.373 RESID 124 (Y): C 177.126 177.126 177.621 -0.495 RESID 124 (Y): CA 60.211 60.211 61.480 -1.269 RESID 124 (Y): CB 38.271 38.271 38.726 -0.455 RESID 124 (Y): H 8.536 8.536 8.218 0.318 RESID 125 (E): N 118.610 118.610 119.345 -0.735 RESID 125 (E): HA 4.268 4.268 3.976 0.292 RESID 125 (E): C 177.387 177.387 178.646 -1.259 RESID 125 (E): CA 55.759 55.759 60.084 -4.325 RESID 125 (E): CB 27.321 27.321 28.709 -1.388 RESID 125 (E): H 8.385 8.385 9.036 -0.651 RESID 126 (S): N 115.949 115.949 115.298 0.651 RESID 126 (S): HA 3.959 3.959 4.129 -0.170 RESID 126 (S): C 176.047 176.047 176.142 -0.095 RESID 126 (S): CA 62.439 62.439 62.390 0.049 RESID 126 (S): CB 63.299 63.299 62.745 0.554 RESID 126 (S): H 7.823 7.823 8.154 -0.331 RESID 127 (D): N 120.920 120.920 122.035 -1.115 RESID 127 (D): HA 4.407 4.407 4.243 0.164 RESID 127 (D): C 178.234 178.234 177.978 0.256 RESID 127 (D): CA 57.411 57.411 57.344 0.067 RESID 127 (D): CB 39.716 39.716 40.485 -0.769 RESID 127 (D): H 8.683 8.683 7.661 1.022 RESID 128 (K): N 121.753 121.753 118.181 3.572 RESID 128 (K): HA 4.004 4.004 4.066 -0.062 RESID 128 (K): C 179.395 179.395 178.572 0.823 RESID 128 (K): CA 59.471 59.471 58.236 1.235 RESID 128 (K): CB 32.401 32.401 31.767 0.634 RESID 128 (K): H 7.771 7.771 7.495 0.276 RESID 129 (C): N 120.109 120.109 119.257 0.852 RESID 129 (C): HA 4.194 4.194 4.422 -0.228 RESID 129 (C): C 176.779 176.779 176.491 0.288 RESID 129 (C): CA 59.790 59.790 60.587 -0.797 RESID 129 (C): CB 36.879 36.879 26.806 10.073 RESID 129 (C): H 7.973 7.973 7.989 -0.016 RESID 130 (L): N 121.804 121.804 123.072 -1.268 RESID 130 (L): HA 4.090 4.090 3.908 0.182 RESID 130 (L): C 179.373 179.373 178.361 1.012 RESID 130 (L): CA 57.368 57.368 58.488 -1.120 RESID 130 (L): CB 42.098 42.098 42.258 -0.160 RESID 130 (L): H 8.666 8.666 8.589 0.077 RESID 131 (N): N 118.535 118.535 115.997 2.538 RESID 131 (N): HA 4.238 4.238 4.414 -0.176 RESID 131 (N): C 177.830 177.830 177.247 0.583 RESID 131 (N): CA 56.256 56.256 55.888 0.368 RESID 131 (N): CB 37.817 37.817 37.894 -0.077 RESID 131 (N): H 8.438 8.438 8.158 0.280 RESID 132 (A): N 121.485 121.485 123.142 -1.657 RESID 132 (A): HA 4.219 4.219 4.222 -0.003 RESID 132 (A): C 180.726 180.726 179.529 1.197 RESID 132 (A): CA 54.963 54.963 54.477 0.486 RESID 132 (A): CB 17.821 17.821 18.935 -1.114 RESID 132 (A): H 7.541 7.541 7.440 0.101 RESID 133 (I): N 120.979 120.979 117.400 3.579 RESID 133 (I): HA 3.931 3.931 3.775 0.156 RESID 133 (I): C 178.114 178.114 177.874 0.240 RESID 133 (I): CA 63.353 63.353 63.675 -0.322 RESID 133 (I): CB 36.454 36.454 36.747 -0.293 RESID 133 (I): H 7.551 7.551 8.549 -0.998 RESID 134 (K): N 121.415 121.415 117.606 3.809 RESID 134 (K): HA 3.588 3.588 4.240 -0.652 RESID 134 (K): C 179.561 179.561 179.114 0.447 RESID 134 (K): CA 60.108 60.108 59.358 0.750 RESID 134 (K): CB 32.161 32.161 32.478 -0.317 RESID 134 (K): H 8.414 8.414 7.634 0.780 RESID 135 (E): N 116.099 116.099 119.136 -3.037 RESID 135 (E): HA 3.929 3.929 4.228 -0.299 RESID 135 (E): C 178.239 178.239 178.770 -0.531 RESID 135 (E): CA 58.646 58.646 58.534 0.112 RESID 135 (E): CB 29.638 29.638 28.918 0.720 RESID 135 (E): H 7.473 7.473 7.928 -0.455 RESID 136 (K): N 119.805 119.805 118.967 0.838 RESID 136 (K): HA 3.906 3.906 4.030 -0.124 RESID 136 (K): C 177.600 177.600 176.649 0.951 RESID 136 (K): CA 58.749 58.749 57.449 1.300 RESID 136 (K): CB 33.238 33.238 31.976 1.262 RESID 136 (K): H 7.540 7.540 7.543 -0.003 RESID 137 (Y): N 114.768 114.768 117.475 -2.707 RESID 137 (Y): HA 4.523 4.523 4.616 -0.093 RESID 137 (Y): C 174.690 174.690 175.352 -0.662 RESID 137 (Y): CA 58.359 58.359 56.980 1.379 RESID 137 (Y): CB 38.328 38.328 38.282 0.046 RESID 137 (Y): H 7.488 7.488 7.492 -0.004 RESID 138 (K): N 123.694 123.694 121.201 2.493 RESID 138 (K): HA 4.501 4.501 4.798 -0.297 RESID 138 (K): CA 55.282 55.282 53.204 2.078 RESID 138 (K): CB 32.124 32.124 32.204 -0.080 RESID 138 (K): H 7.217 7.217 7.733 -0.516 RESID 139 (P): HA 4.452 4.452 4.541 -0.089 RESID 139 (P): C 176.974 176.974 176.616 0.358 RESID 139 (P): CA 63.189 63.189 62.922 0.267 RESID 139 (P): CB 32.251 32.251 30.672 1.579 RESID 140 (V): N 121.098 121.098 120.827 0.271 RESID 140 (V): HA 4.102 4.102 4.033 0.069 RESID 140 (V): C 176.207 176.207 176.028 0.179 RESID 140 (V): CA 62.356 62.356 63.506 -1.150 RESID 140 (V): CB 33.256 33.256 32.180 1.076 RESID 140 (V): H 8.272 8.272 7.975 0.297 RESID 141 (V): N 124.167 124.167 122.182 1.985 RESID 141 (V): HA 4.122 4.122 4.048 0.074 RESID 141 (V): C 175.415 175.415 175.353 0.062 RESID 141 (V): CA 61.731 61.731 62.144 -0.413 RESID 141 (V): CB 33.145 33.145 30.094 3.051 RESID 141 (V): H 8.142 8.142 7.578 0.564 RESID 142 (D): N 126.737 126.737 129.365 -2.628 RESID 142 (D): HA 4.812 4.812 4.952 -0.140 RESID 142 (D): CA 52.217 52.217 51.336 0.881 RESID 142 (D): CB 41.368 41.368 43.062 -1.694 RESID 142 (D): H 8.419 8.419 8.003 0.416 RESID 143 (P): HA 4.411 4.411 4.278 0.133 RESID 143 (P): C 176.662 176.662 176.012 0.650 RESID 143 (P): CA 63.247 63.247 63.279 -0.032 RESID 143 (P): CB 32.310 32.310 32.035 0.275 RESID 144 (N): N 119.287 119.287 122.504 -3.217 RESID 144 (N): HA 4.947 4.947 4.704 0.243 RESID 144 (N): CA 51.633 51.633 52.059 -0.425 RESID 144 (N): CB 38.859 38.859 38.444 0.415 RESID 144 (N): H 8.432 8.432 8.326 0.106 RESID 145 (P): HA 4.680 4.680 4.552 0.128 RESID 145 (P): CA 61.640 61.640 62.260 -0.620 RESID 145 (P): CB 30.918 30.918 31.166 -0.248 RESID 146 (P): HA 4.377 4.377 4.432 -0.055 RESID 146 (P): C 175.876 175.876 176.640 -0.764 RESID 146 (P): CA 63.174 63.174 62.440 0.734 RESID 146 (P): CB 31.939 31.939 31.976 -0.037 N HA C CA CB H RESID 28 (V): -1.034 -0.117 0.137 -0.081 2.708 -0.095 RESID 29 (F): -0.995 -0.049 0.981 0.492 -0.555 0.501 RESID 30 (D): 1.149 0.101 ----- -0.561 -0.821 -0.307 RESID 31 (P): ----- 0.159 ----- -0.511 -0.791 ----- RESID 32 (P): ----- -0.054 0.552 -0.019 -0.173 ----- RESID 33 (T): -3.390 0.094 -0.415 -0.833 0.901 -0.250 RESID 34 (Q): -2.811 0.007 -0.687 -0.013 0.624 0.164 RESID 35 (Y): 3.833 -0.012 0.164 -0.127 -0.675 0.931 RESID 36 (G): 2.878 ----- -0.308 -0.977 ----- 0.352 RESID 37 (Y): -0.878 -0.546 0.753 1.744 -1.092 0.300 RESID 38 (D): 4.470 -0.213 0.045 -0.155 -2.092 0.838 RESID 39 (G): -4.044 ----- 0.729 0.280 ----- -0.630 RESID 40 (K): -0.406 0.030 ----- 1.320 -1.679 0.405 RESID 41 (P): ----- -0.603 -1.155 0.904 -0.385 ----- RESID 42 (L): 2.678 -0.098 -1.801 -0.359 0.662 0.349 RESID 43 (D): 0.674 -0.280 -1.049 0.339 -1.783 -0.317 RESID 44 (A): -5.110 -0.154 0.651 0.266 -0.416 -0.100 RESID 45 (S): -0.314 -0.051 0.709 1.020 -0.266 0.406 RESID 46 (F): 1.340 -0.099 0.345 -0.571 0.494 0.090 RESID 47 (C): -3.048 -0.033 0.008 -5.685 11.159 -0.308 RESID 48 (R): -1.957 0.028 0.300 -0.007 0.907 0.129 RESID 49 (T): -8.900 0.260 -0.158 -2.899 0.494 -0.153 RESID 50 (A): 0.497 0.117 0.904 -0.041 -1.283 -0.195 RESID 51 (G): 3.040 ----- ----- 0.226 ----- 0.680 RESID 52 (S): ----- 0.108 0.258 -0.413 -0.410 ----- RESID 53 (R): 0.728 0.342 -1.151 -0.506 -0.174 0.607 RESID 54 (E): 1.166 -0.480 -0.258 1.477 -0.616 0.095 RESID 55 (K): 0.275 -0.161 0.327 1.193 -0.548 0.490 RESID 56 (D): 2.155 -0.088 -0.446 -0.156 -0.292 -0.465 RESID 57 (C): 2.139 -0.063 -0.707 -0.974 7.993 0.605 RESID 58 (R): 1.596 -0.333 1.087 0.868 -0.091 1.033 RESID 59 (K): 1.698 -0.131 0.362 0.941 0.059 0.180 RESID 60 (D): 1.474 -0.011 0.872 -0.327 -0.169 0.368 RESID 61 (V): 2.363 -0.315 1.926 1.361 -0.059 0.913 RESID 62 (Q): 2.277 -0.226 -0.491 1.038 -0.059 0.188 RESID 63 (A): -2.772 -0.021 -0.913 -0.296 -0.452 -0.064 RESID 64 (C): -0.950 0.458 -3.475 -6.886 8.401 -0.679 RESID 65 (D): -4.839 -0.039 -1.131 -0.381 0.720 -0.574 RESID 66 (K): -0.434 0.370 -1.886 -2.551 0.516 -0.619 RESID 67 (K): 11.586 0.260 -1.202 -0.689 3.534 0.435 RESID 68 (Y): -3.865 0.596 -0.362 -1.690 1.780 -0.797 RESID 69 (D): 0.642 0.029 0.170 -2.447 -1.944 0.118 RESID 70 (D): -5.552 -0.015 -0.164 0.089 -0.732 -0.352 RESID 71 (Q): 0.683 0.171 -0.581 -0.692 0.024 -0.221 RESID 72 (G): 1.293 ----- -0.008 0.896 ----- -0.001 RESID 73 (R): 1.640 0.010 1.258 1.102 -0.553 0.500 RESID 74 (E): 2.148 0.104 1.276 -0.198 1.403 0.088 RESID 75 (T): -0.222 -0.226 -0.642 0.622 -0.004 -0.444 RESID 76 (A): 0.559 -0.043 2.770 0.851 -0.151 0.033 RESID 77 (C): -2.750 0.159 -0.614 -2.816 9.578 0.770 RESID 78 (A): 5.790 -0.076 -0.477 0.420 1.067 -1.046 RESID 79 (K): -0.658 -0.228 0.979 0.534 0.148 0.261 RESID 80 (G): -2.571 ----- 0.028 -0.374 ----- 0.208 RESID 81 (I): 1.050 0.063 -0.068 0.423 0.330 -0.330 RESID 82 (R): -1.045 -0.112 0.798 0.313 0.192 -0.088 RESID 83 (E): -2.685 -0.117 -0.270 0.511 0.845 -0.338 RESID 84 (K): -2.001 0.063 -0.024 0.023 1.502 0.263 RESID 85 (Y): -0.441 -0.082 0.478 1.047 0.360 0.002 RESID 86 (K): -0.927 -0.052 ----- -0.560 -0.075 -0.062 RESID 87 (P): ----- -0.125 -0.195 0.319 -0.228 ----- RESID 88 (A): 0.727 0.042 0.660 -0.220 1.509 -0.035 RESID 89 (V): 1.990 -0.473 -0.271 1.994 -1.280 0.396 RESID 90 (V): 2.319 0.101 -0.733 -1.504 2.590 -0.110 RESID 91 (Y): -2.757 -0.080 0.090 1.108 -0.251 1.344 RESID 92 (G): -1.731 ----- 0.160 -0.334 ----- -0.321 RESID 93 (Y): 3.386 -0.327 -0.057 1.630 0.652 0.162 RESID 94 (D): 0.146 -0.477 0.516 -0.772 -1.195 0.205 RESID 95 (G): -1.847 ----- -0.035 0.630 ----- 0.323 RESID 96 (K): -0.612 0.206 ----- 0.094 -0.785 0.348 RESID 97 (P): ----- ----- 1.382 0.157 1.798 ----- RESID 98 (L): 1.913 -0.445 1.373 1.117 -3.353 1.221 RESID 99 (D): -0.468 -0.123 -0.922 -0.020 -1.993 -0.053 RESID 100 (L): 12.334 0.263 1.020 -2.452 1.396 -0.207 RESID 101 (G): 2.463 ----- 1.700 1.138 ----- 0.436 RESID 102 (F): -2.099 -0.590 3.186 1.239 -3.202 0.049 RESID 103 (C): 3.440 -0.564 -3.501 -3.561 6.737 -0.876 RESID 104 (T): -3.736 -0.116 1.013 -0.895 0.572 -0.090 RESID 105 (L): 2.669 -0.241 0.952 0.481 0.694 -0.486 RESID 106 (A): -2.233 -0.157 2.683 0.443 -2.971 -0.116 RESID 107 (G): 3.650 ----- ----- 1.269 ----- -0.483 RESID 108 (I): ----- 0.246 ----- 0.240 1.037 ----- RESID 109 (R): ----- 0.786 3.206 -2.410 1.145 ----- RESID 110 (E): 3.676 -0.482 -0.687 0.590 -0.301 -0.669 RESID 111 (V): -1.661 -0.137 -0.623 0.043 -0.284 0.531 RESID 112 (D): 3.152 -0.144 -0.973 0.880 -0.635 -0.198 RESID 113 (C): 0.638 -0.685 -1.487 -2.691 7.276 -0.477 RESID 114 (R): -0.626 -0.421 0.681 0.892 -0.356 -0.395 RESID 115 (K): 2.499 -0.060 0.979 0.343 -0.028 0.387 RESID 116 (D): 2.733 -0.082 1.291 0.864 -0.334 0.930 RESID 117 (A): -1.210 -0.042 -0.645 -0.069 0.817 0.876 RESID 118 (Q): -0.840 -0.199 1.354 0.713 0.138 -0.912 RESID 119 (T): -4.258 0.029 0.107 -0.331 0.631 0.183 RESID 120 (C): -3.119 0.307 -0.343 -6.363 12.237 -0.240 RESID 121 (D): -4.740 0.209 ----- -0.470 1.862 -1.161 RESID 122 (K): ----- -0.873 -2.861 0.231 -3.425 ----- RESID 123 (K): 0.613 -0.164 -1.536 -1.935 -0.589 -0.398 RESID 124 (Y): 0.490 -0.373 -0.495 -1.269 -0.455 0.318 RESID 125 (E): -0.735 0.292 -1.259 -4.325 -1.388 -0.651 RESID 126 (S): 0.651 -0.170 -0.095 0.049 0.554 -0.331 RESID 127 (D): -1.115 0.164 0.256 0.067 -0.769 1.022 RESID 128 (K): 3.572 -0.062 0.823 1.235 0.634 0.276 RESID 129 (C): 0.852 -0.228 0.288 -0.797 10.073 -0.016 RESID 130 (L): -1.268 0.182 1.012 -1.120 -0.160 0.077 RESID 131 (N): 2.538 -0.176 0.583 0.368 -0.077 0.280 RESID 132 (A): -1.657 -0.003 1.197 0.486 -1.114 0.101 RESID 133 (I): 3.579 0.156 0.240 -0.322 -0.293 -0.998 RESID 134 (K): 3.809 -0.652 0.447 0.750 -0.317 0.780 RESID 135 (E): -3.037 -0.299 -0.531 0.112 0.720 -0.455 RESID 136 (K): 0.838 -0.124 0.951 1.300 1.262 -0.003 RESID 137 (Y): -2.707 -0.093 -0.662 1.379 0.046 -0.004 RESID 138 (K): 2.493 -0.297 ----- 2.078 -0.080 -0.516 RESID 139 (P): ----- -0.089 0.358 0.267 1.579 ----- RESID 140 (V): 0.271 0.069 0.179 -1.150 1.076 0.297 RESID 141 (V): 1.985 0.074 0.062 -0.413 3.051 0.564 RESID 142 (D): -2.628 -0.140 ----- 0.881 -1.694 0.416 RESID 143 (P): ----- 0.133 0.650 -0.032 0.275 ----- RESID 144 (N): -3.217 0.243 ----- -0.425 0.415 0.106 RESID 145 (P): ----- 0.128 ----- -0.620 -0.248 ----- RESID 146 (P): ----- -0.055 -0.764 0.734 -0.037 ----- DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 107 Average Difference: -0.177 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 128 Average Difference: 0.022 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 107 Average Difference: -0.093 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 120 Average Difference: 0.191 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 2.771 ppm Count: 111 Average Difference: -0.647 +/- 2.706 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 107 Average Difference: -0.053 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 119.923 1.118 RESID 27 (D): HA 4.638 4.638 4.816 -0.178 RESID 27 (D): C 175.878 175.878 174.773 1.105 RESID 27 (D): CA 54.382 54.382 54.067 0.315 RESID 27 (D): CB 41.729 41.729 41.860 -0.131 RESID 27 (D): H 8.639 8.639 8.357 0.282 RESID 28 (V): N 119.901 119.901 121.838 -1.937 RESID 28 (V): HA 4.033 4.033 4.154 -0.121 RESID 28 (V): C 175.521 175.521 174.396 1.125 RESID 28 (V): CA 62.216 62.216 62.141 0.075 RESID 28 (V): CB 33.003 33.003 33.484 -0.481 RESID 28 (V): H 8.113 8.113 8.117 -0.004 RESID 29 (F): N 123.707 123.707 124.707 -1.000 RESID 29 (F): HA 4.656 4.656 4.791 -0.135 RESID 29 (F): C 174.874 174.874 175.526 -0.652 RESID 29 (F): CA 57.159 57.159 57.543 -0.384 RESID 29 (F): CB 39.795 39.795 40.242 -0.447 RESID 29 (F): H 8.255 8.255 8.426 -0.171 RESID 30 (D): N 124.203 124.203 123.810 0.393 RESID 30 (D): HA 4.838 4.838 4.707 0.131 RESID 30 (D): CA 52.385 52.385 52.823 -0.438 RESID 30 (D): CB 40.801 40.801 42.018 -1.217 RESID 30 (D): H 8.226 8.226 8.463 -0.237 RESID 31 (P): HA 4.537 4.537 4.593 -0.056 RESID 31 (P): CA 61.664 61.664 62.257 -0.593 RESID 31 (P): CB 30.826 30.826 31.445 -0.619 RESID 32 (P): HA 4.426 4.426 4.349 0.077 RESID 32 (P): C 177.226 177.226 177.097 0.129 RESID 32 (P): CA 63.169 63.169 64.079 -0.910 RESID 32 (P): CB 31.948 31.948 31.993 -0.045 RESID 33 (T): N 114.158 114.158 119.937 -5.779 RESID 33 (T): HA 4.195 4.195 4.134 0.061 RESID 33 (T): C 174.468 174.468 176.475 -2.007 RESID 33 (T): CA 62.110 62.110 65.176 -3.066 RESID 33 (T): CB 69.975 69.975 68.410 1.565 RESID 33 (T): H 8.096 8.096 8.515 -0.419 RESID 34 (Q): N 122.411 122.411 118.906 3.505 RESID 34 (Q): HA 4.263 4.263 4.001 0.262 RESID 34 (Q): C 175.445 175.445 175.950 -0.505 RESID 34 (Q): CA 55.763 55.763 56.853 -1.090 RESID 34 (Q): CB 29.691 29.691 27.210 2.481 RESID 34 (Q): H 8.278 8.278 8.703 -0.425 RESID 35 (Y): N 121.048 121.048 117.208 3.840 RESID 35 (Y): HA 4.520 4.520 4.384 0.136 RESID 35 (Y): C 176.314 176.314 176.252 0.062 RESID 35 (Y): CA 57.972 57.972 57.931 0.041 RESID 35 (Y): CB 38.936 38.936 39.127 -0.191 RESID 35 (Y): H 8.227 8.227 7.308 0.919 RESID 36 (G): N 109.711 109.711 109.375 0.336 RESID 36 (G): C 174.128 174.128 174.416 -0.288 RESID 36 (G): CA 45.212 45.212 46.393 -1.181 RESID 36 (G): H 8.247 8.247 8.075 0.172 RESID 37 (Y): N 120.302 120.302 120.591 -0.289 RESID 37 (Y): HA 4.482 4.482 4.867 -0.385 RESID 37 (Y): C 175.864 175.864 174.643 1.221 RESID 37 (Y): CA 58.541 58.541 55.452 3.089 RESID 37 (Y): CB 38.715 38.715 39.966 -1.251 RESID 37 (Y): H 8.101 8.101 7.236 0.865 RESID 38 (D): N 121.883 121.883 120.389 1.494 RESID 38 (D): HA 4.486 4.486 4.483 0.003 RESID 38 (D): C 176.538 176.538 175.519 1.019 RESID 38 (D): CA 54.223 54.223 55.508 -1.285 RESID 38 (D): CB 40.988 40.988 41.546 -0.558 RESID 38 (D): H 8.266 8.266 7.761 0.505 RESID 39 (G): N 107.705 107.705 112.242 -4.537 RESID 39 (G): C 173.822 173.822 173.142 0.680 RESID 39 (G): CA 45.404 45.404 44.677 0.727 RESID 39 (G): H 7.647 7.647 7.835 -0.188 RESID 40 (K): N 121.621 121.621 122.550 -0.929 RESID 40 (K): HA 4.575 4.575 4.731 -0.156 RESID 40 (K): CA 54.100 54.100 52.836 1.264 RESID 40 (K): CB 32.510 32.510 33.384 -0.874 RESID 40 (K): H 7.908 7.908 7.959 -0.051 RESID 41 (P): HA 4.352 4.352 4.700 -0.348 RESID 41 (P): C 176.806 176.806 177.766 -0.960 RESID 41 (P): CA 62.758 62.758 62.928 -0.170 RESID 41 (P): CB 32.314 32.314 32.162 0.152 RESID 42 (L): N 123.488 123.488 120.350 3.138 RESID 42 (L): HA 4.049 4.049 4.534 -0.485 RESID 42 (L): C 174.973 174.973 176.513 -1.540 RESID 42 (L): CA 55.436 55.436 55.925 -0.489 RESID 42 (L): CB 42.093 42.093 41.217 0.876 RESID 42 (L): H 8.499 8.499 8.109 0.390 RESID 43 (D): N 123.354 123.354 123.357 -0.003 RESID 43 (D): HA 4.498 4.498 4.755 -0.257 RESID 43 (D): C 175.947 175.947 177.042 -1.095 RESID 43 (D): CA 52.858 52.858 53.428 -0.570 RESID 43 (D): CB 42.221 42.221 44.802 -2.581 RESID 43 (D): H 7.789 7.789 7.795 -0.006 RESID 44 (A): N 120.147 120.147 122.760 -2.613 RESID 44 (A): HA 3.986 3.986 4.145 -0.159 RESID 44 (A): C 179.476 179.476 179.143 0.333 RESID 44 (A): CA 55.163 55.163 54.615 0.548 RESID 44 (A): CB 18.387 18.387 18.754 -0.367 RESID 44 (A): H 8.561 8.561 8.667 -0.106 RESID 45 (S): N 115.037 115.037 115.950 -0.913 RESID 45 (S): HA 4.151 4.151 4.171 -0.020 RESID 45 (S): C 177.191 177.191 176.721 0.470 RESID 45 (S): CA 61.629 61.629 61.264 0.365 RESID 45 (S): CB 62.804 62.804 63.121 -0.317 RESID 45 (S): H 8.466 8.466 8.222 0.244 RESID 46 (F): N 125.030 125.030 122.743 2.287 RESID 46 (F): HA 4.231 4.231 4.387 -0.156 RESID 46 (F): C 176.850 176.850 175.920 0.930 RESID 46 (F): CA 60.806 60.806 60.612 0.194 RESID 46 (F): CB 39.881 39.881 39.655 0.226 RESID 46 (F): H 8.034 8.034 7.905 0.129 RESID 47 (C): N 113.943 113.943 116.669 -2.726 RESID 47 (C): HA 4.251 4.251 4.371 -0.120 RESID 47 (C): C 176.449 176.449 176.694 -0.245 RESID 47 (C): CA 53.600 53.600 58.514 -4.914 RESID 47 (C): CB 36.391 36.391 25.398 10.993 RESID 47 (C): H 7.691 7.691 7.810 -0.119 RESID 48 (R): N 119.958 119.958 121.844 -1.886 RESID 48 (R): HA 4.080 4.080 3.966 0.114 RESID 48 (R): C 177.904 177.904 177.541 0.363 RESID 48 (R): CA 58.907 58.907 59.376 -0.469 RESID 48 (R): CB 30.171 30.171 30.066 0.105 RESID 48 (R): H 7.628 7.628 7.669 -0.041 RESID 49 (T): N 106.445 106.445 108.284 -1.839 RESID 49 (T): HA 4.385 4.385 4.304 0.081 RESID 49 (T): C 174.758 174.758 175.275 -0.517 RESID 49 (T): CA 61.573 61.573 62.335 -0.762 RESID 49 (T): CB 68.794 68.794 68.800 -0.006 RESID 49 (T): H 7.307 7.307 7.517 -0.210 RESID 50 (A): N 122.242 122.242 123.490 -1.248 RESID 50 (A): HA 4.404 4.404 4.157 0.247 RESID 50 (A): C 178.554 178.554 177.904 0.650 RESID 50 (A): CA 52.381 52.381 53.459 -1.078 RESID 50 (A): CB 18.395 18.395 19.412 -1.017 RESID 50 (A): H 7.401 7.401 7.437 -0.036 RESID 51 (G): N 110.604 110.604 106.698 3.906 RESID 51 (G): CA 47.022 47.022 46.362 0.660 RESID 51 (G): H 8.285 8.285 7.852 0.433 RESID 52 (S): HA 4.382 4.382 4.348 0.034 RESID 52 (S): C 175.774 175.774 175.372 0.402 RESID 52 (S): CA 60.803 60.803 60.339 0.464 RESID 52 (S): CB 62.827 62.827 63.175 -0.347 RESID 53 (R): N 119.682 119.682 118.316 1.366 RESID 53 (R): HA 4.880 4.880 4.673 0.207 RESID 53 (R): C 175.796 175.796 176.294 -0.498 RESID 53 (R): CA 55.738 55.738 55.150 0.588 RESID 53 (R): CB 30.237 30.237 29.329 0.908 RESID 53 (R): H 7.894 7.894 8.170 -0.276 RESID 54 (E): N 122.318 122.318 121.836 0.482 RESID 54 (E): HA 3.595 3.595 4.087 -0.492 RESID 54 (E): C 177.523 177.523 177.943 -0.420 RESID 54 (E): CA 61.223 61.223 60.048 1.175 RESID 54 (E): CB 28.937 28.937 29.585 -0.648 RESID 54 (E): H 7.730 7.730 7.694 0.036 RESID 55 (K): N 118.377 118.377 117.722 0.655 RESID 55 (K): HA 3.828 3.828 4.090 -0.262 RESID 55 (K): C 179.205 179.205 178.778 0.427 RESID 55 (K): CA 60.427 60.427 59.348 1.079 RESID 55 (K): CB 31.601 31.601 32.120 -0.518 RESID 55 (K): H 8.659 8.659 8.436 0.223 RESID 56 (D): N 121.614 121.614 119.646 1.968 RESID 56 (D): HA 4.311 4.311 4.535 -0.224 RESID 56 (D): C 177.393 177.393 177.861 -0.468 RESID 56 (D): CA 57.316 57.316 57.050 0.266 RESID 56 (D): CB 40.423 40.423 41.020 -0.597 RESID 56 (D): H 7.646 7.646 8.233 -0.587 RESID 57 (C): N 120.345 120.345 119.442 0.903 RESID 57 (C): HA 3.601 3.601 3.820 -0.219 RESID 57 (C): C 175.772 175.772 176.416 -0.644 RESID 57 (C): CA 60.197 60.197 60.839 -0.642 RESID 57 (C): CB 33.966 33.966 26.027 7.939 RESID 57 (C): H 8.042 8.042 7.885 0.157 RESID 58 (R): N 120.293 120.293 119.534 0.759 RESID 58 (R): HA 3.676 3.676 3.882 -0.206 RESID 58 (R): C 179.633 179.633 178.634 0.999 RESID 58 (R): CA 60.386 60.386 59.190 1.196 RESID 58 (R): CB 29.841 29.841 29.227 0.614 RESID 58 (R): H 8.531 8.531 8.324 0.207 RESID 59 (K): N 121.166 121.166 119.594 1.572 RESID 59 (K): HA 4.036 4.036 4.146 -0.110 RESID 59 (K): C 179.220 179.220 178.496 0.724 RESID 59 (K): CA 59.530 59.530 58.794 0.736 RESID 59 (K): CB 32.110 32.110 32.188 -0.078 RESID 59 (K): H 7.633 7.633 7.510 0.123 RESID 60 (D): N 122.166 122.166 119.759 2.407 RESID 60 (D): HA 4.431 4.431 4.478 -0.047 RESID 60 (D): C 179.709 179.709 178.820 0.889 RESID 60 (D): CA 57.703 57.703 56.971 0.732 RESID 60 (D): CB 40.672 40.672 41.199 -0.527 RESID 60 (D): H 8.221 8.221 7.618 0.603 RESID 61 (V): N 121.312 121.312 119.352 1.960 RESID 61 (V): HA 3.401 3.401 3.771 -0.370 RESID 61 (V): C 178.339 178.339 177.250 1.089 RESID 61 (V): CA 67.133 67.133 65.092 2.041 RESID 61 (V): CB 31.657 31.657 31.995 -0.338 RESID 61 (V): H 8.916 8.916 8.372 0.544 RESID 62 (Q): N 119.166 119.166 116.483 2.683 RESID 62 (Q): HA 3.942 3.942 4.047 -0.105 RESID 62 (Q): C 177.293 177.293 177.474 -0.181 RESID 62 (Q): CA 58.280 58.280 57.374 0.906 RESID 62 (Q): CB 28.371 28.371 28.145 0.226 RESID 62 (Q): H 7.697 7.697 7.631 0.066 RESID 63 (A): N 118.964 118.964 121.114 -2.150 RESID 63 (A): HA 4.242 4.242 4.240 0.002 RESID 63 (A): C 177.221 177.221 177.898 -0.677 RESID 63 (A): CA 53.137 53.137 53.378 -0.241 RESID 63 (A): CB 18.897 18.897 18.988 -0.091 RESID 63 (A): H 7.508 7.508 7.455 0.053 RESID 64 (C): N 119.081 119.081 119.231 -0.150 RESID 64 (C): HA 4.953 4.953 4.416 0.537 RESID 64 (C): C 172.052 172.052 175.199 -3.147 RESID 64 (C): CA 51.880 51.880 58.202 -6.322 RESID 64 (C): CB 34.328 34.328 24.877 9.451 RESID 64 (C): H 7.354 7.354 7.602 -0.248 RESID 65 (D): N 124.167 124.167 127.214 -3.047 RESID 65 (D): HA 4.325 4.325 4.399 -0.074 RESID 65 (D): C 176.496 176.496 175.970 0.526 RESID 65 (D): CA 56.724 56.724 56.408 0.316 RESID 65 (D): CB 41.313 41.313 41.645 -0.332 RESID 65 (D): H 8.142 8.142 8.299 -0.157 RESID 66 (K): N 118.844 118.844 118.665 0.179 RESID 66 (K): HA 4.524 4.524 4.548 -0.024 RESID 66 (K): C 175.586 175.586 176.540 -0.954 RESID 66 (K): CA 55.275 55.275 55.491 -0.216 RESID 66 (K): CB 32.598 32.598 32.594 0.004 RESID 66 (K): H 7.858 7.858 8.151 -0.293 RESID 67 (K): N 126.081 126.081 122.802 3.279 RESID 67 (K): HA 3.915 3.915 4.213 -0.298 RESID 67 (K): C 174.665 174.665 175.268 -0.603 RESID 67 (K): CA 57.827 57.827 56.823 1.004 RESID 67 (K): CB 34.059 34.059 33.021 1.038 RESID 67 (K): H 8.790 8.790 8.820 -0.030 RESID 68 (Y): N 114.138 114.138 116.400 -2.262 RESID 68 (Y): HA 5.259 5.259 4.814 0.445 RESID 68 (Y): C 175.767 175.767 175.181 0.586 RESID 68 (Y): CA 55.880 55.880 56.347 -0.467 RESID 68 (Y): CB 42.363 42.363 40.589 1.774 RESID 68 (Y): H 7.294 7.294 7.429 -0.135 RESID 69 (D): N 121.807 121.807 122.180 -0.373 RESID 69 (D): HA 4.640 4.640 4.616 0.024 RESID 69 (D): C 177.812 177.812 177.865 -0.053 RESID 69 (D): CA 52.110 52.110 54.102 -1.992 RESID 69 (D): CB 41.440 41.440 43.135 -1.695 RESID 69 (D): H 8.995 8.995 9.033 -0.038 RESID 70 (D): N 116.686 116.686 122.552 -5.866 RESID 70 (D): HA 4.424 4.424 4.436 -0.012 RESID 70 (D): C 177.054 177.054 176.949 0.105 RESID 70 (D): CA 56.381 56.381 56.653 -0.272 RESID 70 (D): CB 40.248 40.248 40.749 -0.501 RESID 70 (D): H 8.369 8.369 8.796 -0.427 RESID 71 (Q): N 117.949 117.949 115.757 2.192 RESID 71 (Q): HA 4.456 4.456 4.423 0.033 RESID 71 (Q): C 176.273 176.273 176.586 -0.313 RESID 71 (Q): CA 55.367 55.367 55.529 -0.162 RESID 71 (Q): CB 29.330 29.330 29.880 -0.549 RESID 71 (Q): H 8.274 8.274 7.757 0.517 RESID 72 (G): N 108.369 108.369 108.059 0.310 RESID 72 (G): C 174.145 174.145 173.531 0.614 RESID 72 (G): CA 45.823 45.823 44.763 1.060 RESID 72 (G): H 8.174 8.174 8.099 0.075 RESID 73 (R): N 121.554 121.554 119.441 2.113 RESID 73 (R): HA 4.485 4.485 4.563 -0.078 RESID 73 (R): C 176.855 176.855 175.594 1.261 RESID 73 (R): CA 55.289 55.289 54.448 0.841 RESID 73 (R): CB 30.558 30.558 30.743 -0.185 RESID 73 (R): H 8.462 8.462 8.016 0.446 RESID 74 (E): N 122.784 122.784 123.886 -1.102 RESID 74 (E): HA 4.483 4.483 4.321 0.162 RESID 74 (E): C 178.098 178.098 176.892 1.206 RESID 74 (E): CA 57.184 57.184 57.283 -0.099 RESID 74 (E): CB 30.777 30.777 30.099 0.678 RESID 74 (E): H 8.703 8.703 8.654 0.049 RESID 75 (T): N 114.563 114.563 114.921 -0.358 RESID 75 (T): HA 4.212 4.212 4.408 -0.196 RESID 75 (T): C 175.170 175.170 175.391 -0.221 RESID 75 (T): CA 60.589 60.589 60.820 -0.231 RESID 75 (T): CB 70.952 70.952 70.384 0.568 RESID 75 (T): H 7.717 7.717 7.871 -0.154 RESID 76 (A): N 122.097 122.097 123.359 -1.262 RESID 76 (A): HA 4.038 4.038 4.027 0.011 RESID 76 (A): C 181.906 181.906 179.479 2.427 RESID 76 (A): CA 55.654 55.654 55.200 0.454 RESID 76 (A): CB 17.993 17.993 18.256 -0.263 RESID 76 (A): H 8.734 8.734 8.662 0.072 RESID 77 (C): N 115.347 115.347 115.324 0.023 RESID 77 (C): HA 4.480 4.480 4.301 0.179 RESID 77 (C): C 176.299 176.299 176.909 -0.610 RESID 77 (C): CA 57.701 57.701 59.463 -1.762 RESID 77 (C): CB 35.631 35.631 25.756 9.876 RESID 77 (C): H 9.073 9.073 8.197 0.876 RESID 78 (A): N 128.517 128.517 124.420 4.097 RESID 78 (A): HA 3.855 3.855 3.867 -0.012 RESID 78 (A): C 178.736 178.736 179.094 -0.358 RESID 78 (A): CA 55.633 55.633 55.017 0.616 RESID 78 (A): CB 19.191 19.191 17.922 1.269 RESID 78 (A): H 7.174 7.174 7.825 -0.651 RESID 79 (K): N 118.706 118.706 119.459 -0.753 RESID 79 (K): HA 3.803 3.803 4.150 -0.347 RESID 79 (K): C 179.611 179.611 178.939 0.672 RESID 79 (K): CA 59.725 59.725 58.820 0.905 RESID 79 (K): CB 32.653 32.653 32.525 0.128 RESID 79 (K): H 8.313 8.313 7.793 0.520 RESID 80 (G): N 104.822 104.822 108.339 -3.517 RESID 80 (G): C 176.504 176.504 176.021 0.483 RESID 80 (G): CA 46.839 46.839 47.050 -0.211 RESID 80 (G): H 8.175 8.175 7.723 0.452 RESID 81 (I): N 123.697 123.697 123.492 0.205 RESID 81 (I): HA 3.795 3.795 3.788 0.007 RESID 81 (I): C 177.334 177.334 177.887 -0.553 RESID 81 (I): CA 65.281 65.281 65.389 -0.108 RESID 81 (I): CB 38.335 38.335 37.881 0.454 RESID 81 (I): H 7.590 7.590 8.109 -0.519 RESID 82 (R): N 118.161 118.161 118.299 -0.138 RESID 82 (R): HA 3.935 3.935 3.900 0.035 RESID 82 (R): C 178.662 178.662 177.972 0.690 RESID 82 (R): CA 59.702 59.702 59.766 -0.064 RESID 82 (R): CB 29.899 29.899 29.518 0.381 RESID 82 (R): H 7.569 7.569 7.907 -0.338 RESID 83 (E): N 115.085 115.085 119.200 -4.115 RESID 83 (E): HA 4.031 4.031 4.209 -0.178 RESID 83 (E): C 178.224 178.224 179.364 -1.140 RESID 83 (E): CA 58.304 58.304 59.184 -0.880 RESID 83 (E): CB 30.031 30.031 29.300 0.731 RESID 83 (E): H 7.786 7.786 7.602 0.184 RESID 84 (K): N 119.183 119.183 120.356 -1.173 RESID 84 (K): HA 3.830 3.830 3.896 -0.066 RESID 84 (K): C 177.933 177.933 178.141 -0.208 RESID 84 (K): CA 59.043 59.043 59.072 -0.029 RESID 84 (K): CB 33.650 33.650 32.569 1.081 RESID 84 (K): H 7.968 7.968 8.135 -0.167 RESID 85 (Y): N 113.663 113.663 115.906 -2.243 RESID 85 (Y): HA 4.703 4.703 4.767 -0.064 RESID 85 (Y): C 174.729 174.729 174.330 0.399 RESID 85 (Y): CA 57.202 57.202 56.402 0.800 RESID 85 (Y): CB 37.902 37.902 37.197 0.705 RESID 85 (Y): H 7.562 7.562 8.126 -0.564 RESID 86 (K): N 121.862 121.862 121.283 0.579 RESID 86 (K): HA 4.512 4.512 4.436 0.076 RESID 86 (K): CA 54.942 54.942 55.768 -0.826 RESID 86 (K): CB 32.102 32.102 31.790 0.312 RESID 86 (K): H 7.222 7.222 7.279 -0.057 RESID 87 (P): HA 4.323 4.323 4.533 -0.210 RESID 87 (P): C 176.576 176.576 176.520 0.056 RESID 87 (P): CA 63.020 63.020 63.183 -0.163 RESID 87 (P): CB 32.240 32.240 32.401 -0.161 RESID 88 (A): N 125.029 125.029 127.327 -2.298 RESID 88 (A): HA 4.254 4.254 4.152 0.102 RESID 88 (A): C 177.301 177.301 176.707 0.594 RESID 88 (A): CA 52.281 52.281 52.704 -0.423 RESID 88 (A): CB 19.202 19.202 17.800 1.402 RESID 88 (A): H 8.329 8.329 8.379 -0.050 RESID 89 (V): N 121.843 121.843 122.250 -0.407 RESID 89 (V): HA 3.944 3.944 4.249 -0.305 RESID 89 (V): C 174.791 174.791 173.782 1.009 RESID 89 (V): CA 61.981 61.981 60.747 1.234 RESID 89 (V): CB 33.485 33.485 34.491 -1.006 RESID 89 (V): H 8.075 8.075 7.723 0.352 RESID 90 (V): N 125.399 125.399 122.178 3.221 RESID 90 (V): HA 4.138 4.138 4.286 -0.148 RESID 90 (V): C 174.340 174.340 174.241 0.099 RESID 90 (V): CA 61.162 61.162 61.462 -0.300 RESID 90 (V): CB 33.866 33.866 31.098 2.768 RESID 90 (V): H 8.229 8.229 8.171 0.058 RESID 91 (Y): N 124.848 124.848 127.135 -2.287 RESID 91 (Y): HA 4.771 4.771 5.290 -0.519 RESID 91 (Y): C 176.658 176.658 176.488 0.170 RESID 91 (Y): CA 58.084 58.084 56.409 1.675 RESID 91 (Y): CB 41.535 41.535 41.624 -0.090 RESID 91 (Y): H 9.145 9.145 8.334 0.811 RESID 92 (G): N 106.185 106.185 109.040 -2.855 RESID 92 (G): C 175.681 175.681 174.499 1.182 RESID 92 (G): CA 43.975 43.975 43.389 0.586 RESID 92 (G): H 8.730 8.730 9.079 -0.349 RESID 93 (Y): N 121.815 121.815 119.589 2.226 RESID 93 (Y): HA 3.975 3.975 4.373 -0.398 RESID 93 (Y): C 176.035 176.035 175.746 0.289 RESID 93 (Y): CA 61.046 61.046 60.389 0.657 RESID 93 (Y): CB 38.425 38.425 38.807 -0.382 RESID 93 (Y): H 8.711 8.711 8.911 -0.200 RESID 94 (D): N 115.507 115.507 116.834 -1.327 RESID 94 (D): HA 4.288 4.288 4.573 -0.285 RESID 94 (D): C 177.063 177.063 176.982 0.081 RESID 94 (D): CA 53.011 53.011 54.548 -1.537 RESID 94 (D): CB 40.167 40.167 40.800 -0.633 RESID 94 (D): H 8.010 8.010 8.090 -0.080 RESID 95 (G): N 107.196 107.196 106.460 0.736 RESID 95 (G): C 173.936 173.936 173.832 0.104 RESID 95 (G): CA 45.392 45.392 45.006 0.386 RESID 95 (G): H 7.986 7.986 7.425 0.561 RESID 96 (K): N 121.258 121.258 120.074 1.184 RESID 96 (K): HA 4.784 4.784 4.696 0.088 RESID 96 (K): CA 54.114 54.114 53.270 0.843 RESID 96 (K): CB 31.762 31.762 33.157 -1.395 RESID 96 (K): H 7.877 7.877 7.899 -0.022 RESID 97 (P): C 177.170 177.170 175.902 1.268 RESID 97 (P): CA 63.137 63.137 63.303 -0.166 RESID 97 (P): CB 32.240 32.240 31.143 1.097 RESID 98 (L): N 123.503 123.503 125.884 -2.381 RESID 98 (L): HA 4.360 4.360 4.679 -0.319 RESID 98 (L): C 176.354 176.354 175.039 1.315 RESID 98 (L): CA 53.927 53.927 53.511 0.416 RESID 98 (L): CB 42.272 42.272 46.956 -4.684 RESID 98 (L): H 8.850 8.850 7.848 1.002 RESID 99 (D): N 122.212 122.212 125.838 -3.626 RESID 99 (D): HA 4.597 4.597 4.760 -0.163 RESID 99 (D): C 175.819 175.819 175.391 0.428 RESID 99 (D): CA 53.856 53.856 55.356 -1.500 RESID 99 (D): CB 40.989 40.989 39.080 1.909 RESID 99 (D): H 8.517 8.517 8.762 -0.245 RESID 100 (L): N 125.874 125.874 120.324 5.550 RESID 100 (L): HA 4.366 4.366 4.621 -0.255 RESID 100 (L): C 178.426 178.426 178.171 0.255 RESID 100 (L): CA 53.631 53.631 55.160 -1.530 RESID 100 (L): CB 40.676 40.676 44.282 -3.606 RESID 100 (L): H 8.281 8.281 8.159 0.122 RESID 101 (G): N 110.604 110.604 110.106 0.498 RESID 101 (G): C 176.936 176.936 175.489 1.447 RESID 101 (G): CA 47.827 47.827 47.645 0.182 RESID 101 (G): H 8.914 8.914 8.146 0.768 RESID 102 (F): N 117.639 117.639 118.732 -1.093 RESID 102 (F): HA 4.381 4.381 4.817 -0.436 RESID 102 (F): C 177.878 177.878 175.577 2.301 RESID 102 (F): CA 59.139 59.139 58.126 1.013 RESID 102 (F): CB 36.935 36.935 40.418 -3.483 RESID 102 (F): H 7.992 7.992 8.056 -0.064 RESID 103 (C): N 121.136 121.136 117.853 3.283 RESID 103 (C): HA 4.385 4.385 4.652 -0.267 RESID 103 (C): C 172.780 172.780 176.799 -4.019 RESID 103 (C): CA 53.696 53.696 58.629 -4.933 RESID 103 (C): CB 34.237 34.237 28.492 5.745 RESID 103 (C): H 7.362 7.362 8.150 -0.788 RESID 104 (T): N 114.773 114.773 119.127 -4.354 RESID 104 (T): HA 3.984 3.984 4.024 -0.040 RESID 104 (T): C 176.624 176.624 175.754 0.870 RESID 104 (T): CA 65.180 65.180 66.716 -1.536 RESID 104 (T): CB 69.062 69.062 68.441 0.621 RESID 104 (T): H 7.864 7.864 8.564 -0.700 RESID 105 (L): N 119.785 119.785 119.344 0.441 RESID 105 (L): HA 4.331 4.331 4.084 0.247 RESID 105 (L): C 177.208 177.208 177.755 -0.547 RESID 105 (L): CA 55.453 55.453 56.677 -1.224 RESID 105 (L): CB 41.293 41.293 41.175 0.118 RESID 105 (L): H 7.238 7.238 7.963 -0.725 RESID 106 (A): N 119.309 119.309 118.653 0.656 RESID 106 (A): HA 4.527 4.527 4.350 0.177 RESID 106 (A): C 178.769 178.769 177.754 1.015 RESID 106 (A): CA 52.049 52.049 52.818 -0.769 RESID 106 (A): CB 18.820 18.820 20.305 -1.485 RESID 106 (A): H 7.432 7.432 7.822 -0.390 RESID 107 (G): N 109.793 109.793 107.149 2.644 RESID 107 (G): CA 47.119 47.119 45.429 1.690 RESID 107 (G): H 7.918 7.918 7.421 0.497 RESID 108 (I): HA 4.266 4.266 3.887 0.379 RESID 108 (I): CA 63.263 63.263 62.807 0.456 RESID 108 (I): CB 38.261 38.261 37.239 1.022 RESID 109 (R): HA 4.755 4.755 4.286 0.469 RESID 109 (R): C 181.344 181.344 177.755 3.589 RESID 109 (R): CA 55.939 55.939 56.008 -0.069 RESID 109 (R): CB 30.283 30.283 29.039 1.244 RESID 110 (E): N 122.944 122.944 121.225 1.719 RESID 110 (E): HA 3.617 3.617 4.128 -0.511 RESID 110 (E): C 177.797 177.797 177.604 0.193 RESID 110 (E): CA 60.728 60.728 59.406 1.322 RESID 110 (E): CB 28.871 28.871 28.471 0.400 RESID 110 (E): H 8.003 8.003 8.063 -0.060 RESID 111 (V): N 117.101 117.101 119.226 -2.125 RESID 111 (V): HA 3.511 3.511 3.683 -0.172 RESID 111 (V): C 177.710 177.710 177.088 0.622 RESID 111 (V): CA 66.430 66.430 65.460 0.970 RESID 111 (V): CB 31.213 31.213 31.650 -0.437 RESID 111 (V): H 8.106 8.106 7.520 0.586 RESID 112 (D): N 122.242 122.242 119.287 2.955 RESID 112 (D): HA 4.304 4.304 4.437 -0.133 RESID 112 (D): C 176.912 176.912 178.096 -1.184 RESID 112 (D): CA 57.417 57.417 56.849 0.568 RESID 112 (D): CB 40.476 40.476 40.853 -0.377 RESID 112 (D): H 7.401 7.401 7.639 -0.238 RESID 113 (C): N 120.819 120.819 120.393 0.426 RESID 113 (C): HA 3.309 3.309 4.206 -0.897 RESID 113 (C): C 175.270 175.270 176.805 -1.535 RESID 113 (C): CA 59.759 59.759 61.704 -1.945 RESID 113 (C): CB 33.835 33.835 26.117 7.718 RESID 113 (C): H 7.785 7.785 8.085 -0.300 RESID 114 (R): N 118.654 118.654 120.237 -1.583 RESID 114 (R): HA 3.641 3.641 4.060 -0.419 RESID 114 (R): C 179.018 179.018 178.406 0.612 RESID 114 (R): CA 60.193 60.193 59.353 0.840 RESID 114 (R): CB 29.713 29.713 29.643 0.070 RESID 114 (R): H 8.142 8.142 7.964 0.178 RESID 115 (K): N 120.964 120.964 116.987 3.977 RESID 115 (K): HA 4.030 4.030 4.216 -0.186 RESID 115 (K): C 180.092 180.092 177.890 2.202 RESID 115 (K): CA 59.568 59.568 58.816 0.751 RESID 115 (K): CB 32.221 32.221 32.469 -0.248 RESID 115 (K): H 7.936 7.936 7.637 0.299 RESID 116 (D): N 121.690 121.690 118.560 3.130 RESID 116 (D): HA 4.513 4.513 4.627 -0.114 RESID 116 (D): C 179.419 179.419 178.279 1.140 RESID 116 (D): CA 57.237 57.237 57.160 0.077 RESID 116 (D): CB 40.648 40.648 41.434 -0.787 RESID 116 (D): H 8.558 8.558 7.549 1.009 RESID 117 (A): N 122.784 122.784 122.662 0.122 RESID 117 (A): HA 4.023 4.023 4.147 -0.124 RESID 117 (A): C 178.789 178.789 179.062 -0.273 RESID 117 (A): CA 55.051 55.051 55.078 -0.027 RESID 117 (A): CB 19.175 19.175 18.772 0.403 RESID 117 (A): H 8.703 8.703 8.353 0.350 RESID 118 (Q): N 115.510 115.510 114.557 0.953 RESID 118 (Q): HA 3.944 3.944 4.066 -0.122 RESID 118 (Q): C 178.745 178.745 176.933 1.812 RESID 118 (Q): CA 58.482 58.482 57.545 0.937 RESID 118 (Q): CB 28.397 28.397 27.998 0.399 RESID 118 (Q): H 7.664 7.664 8.555 -0.891 RESID 119 (T): N 110.110 110.110 114.807 -4.697 RESID 119 (T): HA 4.237 4.237 4.200 0.037 RESID 119 (T): C 175.861 175.861 175.778 0.083 RESID 119 (T): CA 64.604 64.604 65.187 -0.583 RESID 119 (T): CB 69.716 69.716 69.014 0.702 RESID 119 (T): H 7.726 7.726 7.429 0.297 RESID 120 (C): N 118.523 118.523 121.887 -3.364 RESID 120 (C): HA 4.733 4.733 4.319 0.414 RESID 120 (C): C 175.165 175.165 174.607 0.558 RESID 120 (C): CA 52.973 52.973 59.475 -6.503 RESID 120 (C): CB 36.731 36.731 24.577 12.154 RESID 120 (C): H 7.756 7.756 7.823 -0.067 RESID 121 (D): N 119.081 119.081 122.898 -3.817 RESID 121 (D): HA 4.678 4.678 4.315 0.363 RESID 121 (D): CA 56.224 56.224 57.167 -0.943 RESID 121 (D): CB 42.731 42.731 40.749 1.982 RESID 121 (D): H 7.354 7.354 8.538 -1.184 RESID 122 (K): HA 3.575 3.575 4.480 -0.905 RESID 122 (K): C 175.510 175.510 177.866 -2.356 RESID 122 (K): CA 57.839 57.839 57.527 0.312 RESID 122 (K): CB 30.750 30.750 34.089 -3.339 RESID 123 (K): N 119.980 119.980 118.910 1.070 RESID 123 (K): HA 4.294 4.294 4.538 -0.244 RESID 123 (K): C 176.968 176.968 178.230 -1.262 RESID 123 (K): CA 55.904 55.904 57.348 -1.444 RESID 123 (K): CB 33.232 33.232 33.765 -0.533 RESID 123 (K): H 7.799 7.799 8.078 -0.279 RESID 124 (Y): N 122.378 122.378 121.911 0.467 RESID 124 (Y): HA 3.895 3.895 4.075 -0.180 RESID 124 (Y): C 177.126 177.126 177.046 0.080 RESID 124 (Y): CA 60.211 60.211 61.157 -0.946 RESID 124 (Y): CB 38.271 38.271 38.772 -0.501 RESID 124 (Y): H 8.536 8.536 8.263 0.273 RESID 125 (E): N 118.610 118.610 116.379 2.231 RESID 125 (E): HA 4.268 4.268 4.184 0.084 RESID 125 (E): C 177.387 177.387 178.400 -1.013 RESID 125 (E): CA 55.759 55.759 56.892 -1.133 RESID 125 (E): CB 27.321 27.321 29.213 -1.892 RESID 125 (E): H 8.385 8.385 8.708 -0.323 RESID 126 (S): N 115.949 115.949 117.477 -1.528 RESID 126 (S): HA 3.959 3.959 4.072 -0.113 RESID 126 (S): C 176.047 176.047 175.820 0.227 RESID 126 (S): CA 62.439 62.439 62.128 0.311 RESID 126 (S): CB 63.299 63.299 63.023 0.276 RESID 126 (S): H 7.823 7.823 7.928 -0.105 RESID 127 (D): N 120.920 120.920 121.339 -0.419 RESID 127 (D): HA 4.407 4.407 4.277 0.130 RESID 127 (D): C 178.234 178.234 178.289 -0.055 RESID 127 (D): CA 57.411 57.411 57.605 -0.194 RESID 127 (D): CB 39.716 39.716 40.770 -1.054 RESID 127 (D): H 8.683 8.683 7.690 0.993 RESID 128 (K): N 121.753 121.753 118.662 3.091 RESID 128 (K): HA 4.004 4.004 4.003 0.001 RESID 128 (K): C 179.395 179.395 178.921 0.474 RESID 128 (K): CA 59.471 59.471 58.764 0.707 RESID 128 (K): CB 32.401 32.401 31.842 0.559 RESID 128 (K): H 7.771 7.771 7.796 -0.025 RESID 129 (C): N 120.109 120.109 120.203 -0.094 RESID 129 (C): HA 4.194 4.194 4.229 -0.035 RESID 129 (C): C 176.779 176.779 177.060 -0.281 RESID 129 (C): CA 59.790 59.790 61.820 -2.030 RESID 129 (C): CB 36.879 36.879 26.052 10.826 RESID 129 (C): H 7.973 7.973 8.246 -0.273 RESID 130 (L): N 121.804 121.804 122.069 -0.265 RESID 130 (L): HA 4.090 4.090 4.036 0.054 RESID 130 (L): C 179.373 179.373 178.769 0.604 RESID 130 (L): CA 57.368 57.368 58.353 -0.985 RESID 130 (L): CB 42.098 42.098 41.246 0.852 RESID 130 (L): H 8.666 8.666 8.443 0.223 RESID 131 (N): N 118.535 118.535 117.584 0.951 RESID 131 (N): HA 4.238 4.238 4.434 -0.196 RESID 131 (N): C 177.830 177.830 177.936 -0.106 RESID 131 (N): CA 56.256 56.256 56.154 0.102 RESID 131 (N): CB 37.817 37.817 37.955 -0.138 RESID 131 (N): H 8.438 8.438 8.062 0.376 RESID 132 (A): N 121.485 121.485 122.057 -0.572 RESID 132 (A): HA 4.219 4.219 4.505 -0.286 RESID 132 (A): C 180.726 180.726 179.046 1.680 RESID 132 (A): CA 54.963 54.963 54.396 0.567 RESID 132 (A): CB 17.821 17.821 18.754 -0.933 RESID 132 (A): H 7.541 7.541 7.911 -0.370 RESID 133 (I): N 120.979 120.979 119.431 1.548 RESID 133 (I): HA 3.931 3.931 4.003 -0.072 RESID 133 (I): C 178.114 178.114 177.713 0.401 RESID 133 (I): CA 63.353 63.353 62.961 0.392 RESID 133 (I): CB 36.454 36.454 38.024 -1.570 RESID 133 (I): H 7.551 7.551 7.506 0.045 RESID 134 (K): N 121.415 121.415 119.965 1.450 RESID 134 (K): HA 3.588 3.588 3.990 -0.402 RESID 134 (K): C 179.561 179.561 177.985 1.576 RESID 134 (K): CA 60.108 60.108 59.752 0.356 RESID 134 (K): CB 32.161 32.161 31.996 0.165 RESID 134 (K): H 8.414 8.414 8.152 0.262 RESID 135 (E): N 116.099 116.099 117.271 -1.172 RESID 135 (E): HA 3.929 3.929 4.243 -0.314 RESID 135 (E): C 178.239 178.239 179.248 -1.009 RESID 135 (E): CA 58.646 58.646 58.236 0.410 RESID 135 (E): CB 29.638 29.638 29.513 0.125 RESID 135 (E): H 7.473 7.473 7.793 -0.320 RESID 136 (K): N 119.805 119.805 120.063 -0.258 RESID 136 (K): HA 3.906 3.906 4.026 -0.120 RESID 136 (K): C 177.600 177.600 178.031 -0.431 RESID 136 (K): CA 58.749 58.749 57.717 1.032 RESID 136 (K): CB 33.238 33.238 32.199 1.039 RESID 136 (K): H 7.540 7.540 7.579 -0.039 RESID 137 (Y): N 114.768 114.768 117.473 -2.705 RESID 137 (Y): HA 4.523 4.523 4.568 -0.045 RESID 137 (Y): C 174.690 174.690 175.618 -0.928 RESID 137 (Y): CA 58.359 58.359 57.407 0.952 RESID 137 (Y): CB 38.328 38.328 37.370 0.958 RESID 137 (Y): H 7.488 7.488 7.542 -0.054 RESID 138 (K): N 123.694 123.694 122.534 1.160 RESID 138 (K): HA 4.501 4.501 4.539 -0.038 RESID 138 (K): CA 55.282 55.282 54.376 0.906 RESID 138 (K): CB 32.124 32.124 33.114 -0.990 RESID 138 (K): H 7.217 7.217 7.683 -0.466 RESID 139 (P): HA 4.452 4.452 4.613 -0.161 RESID 139 (P): C 176.974 176.974 176.079 0.895 RESID 139 (P): CA 63.189 63.189 62.385 0.804 RESID 139 (P): CB 32.251 32.251 30.326 1.925 RESID 140 (V): N 121.098 121.098 122.768 -1.670 RESID 140 (V): HA 4.102 4.102 4.090 0.012 RESID 140 (V): C 176.207 176.207 175.196 1.011 RESID 140 (V): CA 62.356 62.356 62.461 -0.105 RESID 140 (V): CB 33.256 33.256 30.572 2.684 RESID 140 (V): H 8.272 8.272 7.918 0.354 RESID 141 (V): N 124.167 124.167 127.733 -3.566 RESID 141 (V): HA 4.122 4.122 4.271 -0.149 RESID 141 (V): C 175.415 175.415 174.911 0.504 RESID 141 (V): CA 61.731 61.731 61.813 -0.082 RESID 141 (V): CB 33.145 33.145 32.770 0.375 RESID 141 (V): H 8.142 8.142 8.110 0.032 RESID 142 (D): N 126.737 126.737 128.273 -1.536 RESID 142 (D): HA 4.812 4.812 4.970 -0.158 RESID 142 (D): CA 52.217 52.217 52.251 -0.034 RESID 142 (D): CB 41.368 41.368 41.819 -0.451 RESID 142 (D): H 8.419 8.419 8.473 -0.054 RESID 143 (P): HA 4.411 4.411 4.623 -0.212 RESID 143 (P): C 176.662 176.662 176.049 0.613 RESID 143 (P): CA 63.247 63.247 62.908 0.339 RESID 143 (P): CB 32.310 32.310 32.325 -0.015 RESID 144 (N): N 119.287 119.287 119.848 -0.561 RESID 144 (N): HA 4.947 4.947 4.926 0.021 RESID 144 (N): CA 51.633 51.633 51.950 -0.317 RESID 144 (N): CB 38.859 38.859 39.883 -1.024 RESID 144 (N): H 8.432 8.432 8.327 0.105 RESID 145 (P): HA 4.680 4.680 4.862 -0.182 RESID 145 (P): CA 61.640 61.640 61.669 -0.029 RESID 145 (P): CB 30.918 30.918 31.472 -0.554 RESID 146 (P): HA 4.377 4.377 4.426 -0.049 RESID 146 (P): C 175.876 175.876 176.665 -0.789 RESID 146 (P): CA 63.174 63.174 62.849 0.325 RESID 146 (P): CB 31.939 31.939 32.473 -0.534 N HA C CA CB H RESID 28 (V): -1.937 -0.121 1.125 0.075 -0.481 -0.004 RESID 29 (F): -1.000 -0.135 -0.652 -0.384 -0.447 -0.171 RESID 30 (D): 0.393 0.131 ----- -0.438 -1.217 -0.237 RESID 31 (P): ----- -0.056 ----- -0.593 -0.619 ----- RESID 32 (P): ----- 0.077 0.129 -0.910 -0.045 ----- RESID 33 (T): -5.779 0.061 -2.007 -3.066 1.565 -0.419 RESID 34 (Q): 3.505 0.262 -0.505 -1.090 2.481 -0.425 RESID 35 (Y): 3.840 0.136 0.062 0.041 -0.191 0.919 RESID 36 (G): 0.336 ----- -0.288 -1.181 ----- 0.172 RESID 37 (Y): -0.289 -0.385 1.221 3.089 -1.251 0.865 RESID 38 (D): 1.494 0.003 1.019 -1.285 -0.558 0.505 RESID 39 (G): -4.537 ----- 0.680 0.727 ----- -0.188 RESID 40 (K): -0.929 -0.156 ----- 1.264 -0.874 -0.051 RESID 41 (P): ----- -0.348 -0.960 -0.170 0.152 ----- RESID 42 (L): 3.138 -0.485 -1.540 -0.489 0.876 0.390 RESID 43 (D): -0.003 -0.257 -1.095 -0.570 -2.581 -0.006 RESID 44 (A): -2.613 -0.159 0.333 0.548 -0.367 -0.106 RESID 45 (S): -0.913 -0.020 0.470 0.365 -0.317 0.244 RESID 46 (F): 2.287 -0.156 0.930 0.194 0.226 0.129 RESID 47 (C): -2.726 -0.120 -0.245 -4.914 10.993 -0.119 RESID 48 (R): -1.886 0.114 0.363 -0.469 0.105 -0.041 RESID 49 (T): -1.839 0.081 -0.517 -0.762 -0.006 -0.210 RESID 50 (A): -1.248 0.247 0.650 -1.078 -1.017 -0.036 RESID 51 (G): 3.906 ----- ----- 0.660 ----- 0.433 RESID 52 (S): ----- 0.034 0.402 0.464 -0.347 ----- RESID 53 (R): 1.366 0.207 -0.498 0.588 0.908 -0.276 RESID 54 (E): 0.482 -0.492 -0.420 1.175 -0.648 0.036 RESID 55 (K): 0.655 -0.262 0.427 1.079 -0.518 0.223 RESID 56 (D): 1.968 -0.224 -0.468 0.266 -0.597 -0.587 RESID 57 (C): 0.903 -0.219 -0.644 -0.642 7.939 0.157 RESID 58 (R): 0.759 -0.206 0.999 1.196 0.614 0.207 RESID 59 (K): 1.572 -0.110 0.724 0.736 -0.078 0.123 RESID 60 (D): 2.407 -0.047 0.889 0.732 -0.527 0.603 RESID 61 (V): 1.960 -0.370 1.089 2.041 -0.338 0.544 RESID 62 (Q): 2.683 -0.105 -0.181 0.906 0.226 0.066 RESID 63 (A): -2.150 0.002 -0.677 -0.241 -0.091 0.053 RESID 64 (C): -0.150 0.537 -3.147 -6.322 9.451 -0.248 RESID 65 (D): -3.047 -0.074 0.526 0.316 -0.332 -0.157 RESID 66 (K): 0.179 -0.024 -0.954 -0.216 0.004 -0.293 RESID 67 (K): 3.279 -0.298 -0.603 1.004 1.038 -0.030 RESID 68 (Y): -2.262 0.445 0.586 -0.467 1.774 -0.135 RESID 69 (D): -0.373 0.024 -0.053 -1.992 -1.695 -0.038 RESID 70 (D): -5.866 -0.012 0.105 -0.272 -0.501 -0.427 RESID 71 (Q): 2.192 0.033 -0.313 -0.162 -0.549 0.517 RESID 72 (G): 0.310 ----- 0.614 1.060 ----- 0.075 RESID 73 (R): 2.113 -0.078 1.261 0.841 -0.185 0.446 RESID 74 (E): -1.102 0.162 1.206 -0.099 0.678 0.049 RESID 75 (T): -0.358 -0.196 -0.221 -0.231 0.568 -0.154 RESID 76 (A): -1.262 0.011 2.427 0.454 -0.263 0.072 RESID 77 (C): 0.023 0.179 -0.610 -1.762 9.876 0.876 RESID 78 (A): 4.097 -0.012 -0.358 0.616 1.269 -0.651 RESID 79 (K): -0.753 -0.347 0.672 0.905 0.128 0.520 RESID 80 (G): -3.517 ----- 0.483 -0.211 ----- 0.452 RESID 81 (I): 0.205 0.007 -0.553 -0.108 0.454 -0.519 RESID 82 (R): -0.138 0.035 0.690 -0.064 0.381 -0.338 RESID 83 (E): -4.115 -0.178 -1.140 -0.880 0.731 0.184 RESID 84 (K): -1.173 -0.066 -0.208 -0.029 1.081 -0.167 RESID 85 (Y): -2.243 -0.064 0.399 0.800 0.705 -0.564 RESID 86 (K): 0.579 0.076 ----- -0.826 0.312 -0.057 RESID 87 (P): ----- -0.210 0.056 -0.163 -0.161 ----- RESID 88 (A): -2.298 0.102 0.594 -0.423 1.402 -0.050 RESID 89 (V): -0.407 -0.305 1.009 1.234 -1.006 0.352 RESID 90 (V): 3.221 -0.148 0.099 -0.300 2.768 0.058 RESID 91 (Y): -2.287 -0.519 0.170 1.675 -0.090 0.811 RESID 92 (G): -2.855 ----- 1.182 0.586 ----- -0.349 RESID 93 (Y): 2.226 -0.398 0.289 0.657 -0.382 -0.200 RESID 94 (D): -1.327 -0.285 0.081 -1.537 -0.633 -0.080 RESID 95 (G): 0.736 ----- 0.104 0.386 ----- 0.561 RESID 96 (K): 1.184 0.088 ----- 0.843 -1.395 -0.022 RESID 97 (P): ----- ----- 1.268 -0.166 1.097 ----- RESID 98 (L): -2.381 -0.319 1.315 0.416 -4.684 1.002 RESID 99 (D): -3.626 -0.163 0.428 -1.500 1.909 -0.245 RESID 100 (L): 5.550 -0.255 0.255 -1.530 -3.606 0.122 RESID 101 (G): 0.498 ----- 1.447 0.182 ----- 0.768 RESID 102 (F): -1.093 -0.436 2.301 1.013 -3.483 -0.064 RESID 103 (C): 3.283 -0.267 -4.019 -4.933 5.745 -0.788 RESID 104 (T): -4.354 -0.040 0.870 -1.536 0.621 -0.700 RESID 105 (L): 0.441 0.247 -0.547 -1.224 0.118 -0.725 RESID 106 (A): 0.656 0.177 1.015 -0.769 -1.485 -0.390 RESID 107 (G): 2.644 ----- ----- 1.690 ----- 0.497 RESID 108 (I): ----- 0.379 ----- 0.456 1.022 ----- RESID 109 (R): ----- 0.469 3.589 -0.069 1.244 ----- RESID 110 (E): 1.719 -0.511 0.193 1.322 0.400 -0.060 RESID 111 (V): -2.125 -0.172 0.622 0.970 -0.437 0.586 RESID 112 (D): 2.955 -0.133 -1.184 0.568 -0.377 -0.238 RESID 113 (C): 0.426 -0.897 -1.535 -1.945 7.718 -0.300 RESID 114 (R): -1.583 -0.419 0.612 0.840 0.070 0.178 RESID 115 (K): 3.977 -0.186 2.202 0.751 -0.248 0.299 RESID 116 (D): 3.130 -0.114 1.140 0.077 -0.787 1.009 RESID 117 (A): 0.122 -0.124 -0.273 -0.027 0.403 0.350 RESID 118 (Q): 0.953 -0.122 1.812 0.937 0.399 -0.891 RESID 119 (T): -4.697 0.037 0.083 -0.583 0.702 0.297 RESID 120 (C): -3.364 0.414 0.558 -6.503 12.154 -0.067 RESID 121 (D): -3.817 0.363 ----- -0.943 1.982 -1.184 RESID 122 (K): ----- -0.905 -2.356 0.312 -3.339 ----- RESID 123 (K): 1.070 -0.244 -1.262 -1.444 -0.533 -0.279 RESID 124 (Y): 0.467 -0.180 0.080 -0.946 -0.501 0.273 RESID 125 (E): 2.231 0.084 -1.013 -1.133 -1.892 -0.323 RESID 126 (S): -1.528 -0.113 0.227 0.311 0.276 -0.105 RESID 127 (D): -0.419 0.130 -0.055 -0.194 -1.054 0.993 RESID 128 (K): 3.091 0.001 0.474 0.707 0.559 -0.025 RESID 129 (C): -0.094 -0.035 -0.281 -2.030 10.826 -0.273 RESID 130 (L): -0.265 0.054 0.604 -0.985 0.852 0.223 RESID 131 (N): 0.951 -0.196 -0.106 0.102 -0.138 0.376 RESID 132 (A): -0.572 -0.286 1.680 0.567 -0.933 -0.370 RESID 133 (I): 1.548 -0.072 0.401 0.392 -1.570 0.045 RESID 134 (K): 1.450 -0.402 1.576 0.356 0.165 0.262 RESID 135 (E): -1.172 -0.314 -1.009 0.410 0.125 -0.320 RESID 136 (K): -0.258 -0.120 -0.431 1.032 1.039 -0.039 RESID 137 (Y): -2.705 -0.045 -0.928 0.952 0.958 -0.054 RESID 138 (K): 1.160 -0.038 ----- 0.906 -0.990 -0.466 RESID 139 (P): ----- -0.161 0.895 0.804 1.925 ----- RESID 140 (V): -1.670 0.012 1.011 -0.105 2.684 0.354 RESID 141 (V): -3.566 -0.149 0.504 -0.082 0.375 0.032 RESID 142 (D): -1.536 -0.158 ----- -0.034 -0.451 -0.054 RESID 143 (P): ----- -0.212 0.613 0.339 -0.015 ----- RESID 144 (N): -0.561 0.021 ----- -0.317 -1.024 0.105 RESID 145 (P): ----- -0.182 ----- -0.029 -0.554 ----- RESID 146 (P): ----- -0.049 -0.789 0.325 -0.534 ----- DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 107 Average Difference: 0.106 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 128 Average Difference: 0.054 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 107 Average Difference: -0.171 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 120 Average Difference: 0.157 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 2.815 ppm Count: 111 Average Difference: -0.586 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 107 Average Difference: -0.032 +/- 0.418 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 120.088 0.953 RESID 27 (D): HA 4.638 4.638 4.711 -0.073 RESID 27 (D): C 175.878 175.878 177.363 -1.485 RESID 27 (D): CA 54.382 54.382 54.110 0.272 RESID 27 (D): CB 41.729 41.729 41.164 0.565 RESID 27 (D): H 8.639 8.639 8.270 0.369 RESID 28 (V): N 119.901 119.901 118.953 0.948 RESID 28 (V): HA 4.033 4.033 4.114 -0.081 RESID 28 (V): C 175.521 175.521 175.491 0.030 RESID 28 (V): CA 62.216 62.216 61.696 0.520 RESID 28 (V): CB 33.003 33.003 29.268 3.735 RESID 28 (V): H 8.113 8.113 7.713 0.400 RESID 29 (F): N 123.707 123.707 120.301 3.406 RESID 29 (F): HA 4.656 4.656 4.055 0.601 RESID 29 (F): C 174.874 174.874 175.495 -0.621 RESID 29 (F): CA 57.159 57.159 59.513 -2.354 RESID 29 (F): CB 39.795 39.795 39.495 0.300 RESID 29 (F): H 8.255 8.255 7.887 0.368 RESID 30 (D): N 124.203 124.203 123.065 1.138 RESID 30 (D): HA 4.838 4.838 4.661 0.177 RESID 30 (D): CA 52.385 52.385 51.560 0.825 RESID 30 (D): CB 40.801 40.801 40.960 -0.159 RESID 30 (D): H 8.226 8.226 7.233 0.993 RESID 31 (P): HA 4.537 4.537 4.522 0.015 RESID 31 (P): CA 61.664 61.664 62.382 -0.718 RESID 31 (P): CB 30.826 30.826 31.587 -0.761 RESID 32 (P): HA 4.426 4.426 4.506 -0.080 RESID 32 (P): C 177.226 177.226 175.737 1.489 RESID 32 (P): CA 63.169 63.169 62.980 0.189 RESID 32 (P): CB 31.948 31.948 31.363 0.585 RESID 33 (T): N 114.158 114.158 115.876 -1.718 RESID 33 (T): HA 4.195 4.195 4.463 -0.268 RESID 33 (T): C 174.468 174.468 172.743 1.725 RESID 33 (T): CA 62.110 62.110 61.682 0.428 RESID 33 (T): CB 69.975 69.975 71.493 -1.518 RESID 33 (T): H 8.096 8.096 7.545 0.551 RESID 34 (Q): N 122.411 122.411 126.177 -3.766 RESID 34 (Q): HA 4.263 4.263 4.008 0.255 RESID 34 (Q): C 175.445 175.445 174.163 1.282 RESID 34 (Q): CA 55.763 55.763 55.109 0.654 RESID 34 (Q): CB 29.691 29.691 29.001 0.690 RESID 34 (Q): H 8.278 8.278 8.357 -0.079 RESID 35 (Y): N 121.048 121.048 118.529 2.519 RESID 35 (Y): HA 4.520 4.520 4.947 -0.427 RESID 35 (Y): C 176.314 176.314 174.051 2.263 RESID 35 (Y): CA 57.972 57.972 56.165 1.807 RESID 35 (Y): CB 38.936 38.936 40.182 -1.246 RESID 35 (Y): H 8.227 8.227 7.341 0.886 RESID 36 (G): N 109.711 109.711 108.129 1.582 RESID 36 (G): C 174.128 174.128 174.878 -0.750 RESID 36 (G): CA 45.212 45.212 45.224 -0.012 RESID 36 (G): H 8.247 8.247 8.423 -0.176 RESID 37 (Y): N 120.302 120.302 118.710 1.592 RESID 37 (Y): HA 4.482 4.482 4.758 -0.276 RESID 37 (Y): C 175.864 175.864 174.672 1.192 RESID 37 (Y): CA 58.541 58.541 56.210 2.331 RESID 37 (Y): CB 38.715 38.715 38.890 -0.175 RESID 37 (Y): H 8.101 8.101 8.146 -0.045 RESID 38 (D): N 121.883 121.883 119.667 2.216 RESID 38 (D): HA 4.486 4.486 3.694 0.792 RESID 38 (D): C 176.538 176.538 175.429 1.109 RESID 38 (D): CA 54.223 54.223 54.347 -0.124 RESID 38 (D): CB 40.988 40.988 40.976 0.012 RESID 38 (D): H 8.266 8.266 7.628 0.638 RESID 39 (G): N 107.705 107.705 109.523 -1.818 RESID 39 (G): C 173.822 173.822 173.674 0.148 RESID 39 (G): CA 45.404 45.404 45.215 0.189 RESID 39 (G): H 7.647 7.647 7.515 0.132 RESID 40 (K): N 121.621 121.621 122.113 -0.492 RESID 40 (K): HA 4.575 4.575 5.060 -0.485 RESID 40 (K): CA 54.100 54.100 53.004 1.096 RESID 40 (K): CB 32.510 32.510 34.021 -1.511 RESID 40 (K): H 7.908 7.908 7.505 0.403 RESID 41 (P): HA 4.352 4.352 5.041 -0.689 RESID 41 (P): C 176.806 176.806 176.677 0.129 RESID 41 (P): CA 62.758 62.758 62.463 0.295 RESID 41 (P): CB 32.314 32.314 32.719 -0.405 RESID 42 (L): N 123.488 123.488 120.695 2.793 RESID 42 (L): HA 4.049 4.049 4.163 -0.114 RESID 42 (L): C 174.973 174.973 176.188 -1.215 RESID 42 (L): CA 55.436 55.436 55.017 0.420 RESID 42 (L): CB 42.093 42.093 42.611 -0.518 RESID 42 (L): H 8.499 8.499 8.218 0.281 RESID 43 (D): N 123.354 123.354 122.948 0.406 RESID 43 (D): HA 4.498 4.498 4.842 -0.344 RESID 43 (D): C 175.947 175.947 176.895 -0.948 RESID 43 (D): CA 52.858 52.858 53.080 -0.222 RESID 43 (D): CB 42.221 42.221 44.775 -2.554 RESID 43 (D): H 7.789 7.789 8.484 -0.695 RESID 44 (A): N 120.147 120.147 124.960 -4.813 RESID 44 (A): HA 3.986 3.986 4.169 -0.183 RESID 44 (A): C 179.476 179.476 179.061 0.415 RESID 44 (A): CA 55.163 55.163 54.419 0.744 RESID 44 (A): CB 18.387 18.387 18.803 -0.416 RESID 44 (A): H 8.561 8.561 8.682 -0.121 RESID 45 (S): N 115.037 115.037 116.088 -1.051 RESID 45 (S): HA 4.151 4.151 4.156 -0.005 RESID 45 (S): C 177.191 177.191 176.746 0.445 RESID 45 (S): CA 61.629 61.629 61.172 0.457 RESID 45 (S): CB 62.804 62.804 62.833 -0.029 RESID 45 (S): H 8.466 8.466 8.603 -0.137 RESID 46 (F): N 125.030 125.030 121.652 3.378 RESID 46 (F): HA 4.231 4.231 4.465 -0.234 RESID 46 (F): C 176.850 176.850 177.640 -0.790 RESID 46 (F): CA 60.806 60.806 60.927 -0.121 RESID 46 (F): CB 39.881 39.881 38.533 1.348 RESID 46 (F): H 8.034 8.034 7.878 0.156 RESID 47 (C): N 113.943 113.943 116.934 -2.991 RESID 47 (C): HA 4.251 4.251 4.346 -0.095 RESID 47 (C): C 176.449 176.449 176.117 0.332 RESID 47 (C): CA 53.600 53.600 59.602 -6.002 RESID 47 (C): CB 36.391 36.391 25.492 10.899 RESID 47 (C): H 7.691 7.691 7.941 -0.250 RESID 48 (R): N 119.958 119.958 120.319 -0.361 RESID 48 (R): HA 4.080 4.080 4.328 -0.248 RESID 48 (R): C 177.904 177.904 177.709 0.195 RESID 48 (R): CA 58.907 58.907 58.880 0.027 RESID 48 (R): CB 30.171 30.171 30.191 -0.020 RESID 48 (R): H 7.628 7.628 7.403 0.225 RESID 49 (T): N 106.445 106.445 113.013 -6.568 RESID 49 (T): HA 4.385 4.385 4.307 0.078 RESID 49 (T): C 174.758 174.758 174.493 0.265 RESID 49 (T): CA 61.573 61.573 63.715 -2.142 RESID 49 (T): CB 68.794 68.794 68.623 0.171 RESID 49 (T): H 7.307 7.307 7.537 -0.230 RESID 50 (A): N 122.242 122.242 122.585 -0.343 RESID 50 (A): HA 4.404 4.404 4.272 0.132 RESID 50 (A): C 178.554 178.554 177.962 0.592 RESID 50 (A): CA 52.381 52.381 53.598 -1.217 RESID 50 (A): CB 18.395 18.395 19.774 -1.379 RESID 50 (A): H 7.401 7.401 7.406 -0.005 RESID 51 (G): N 110.604 110.604 105.692 4.912 RESID 51 (G): CA 47.022 47.022 45.390 1.632 RESID 51 (G): H 8.285 8.285 7.756 0.529 RESID 52 (S): HA 4.382 4.382 4.238 0.144 RESID 52 (S): C 175.774 175.774 176.269 -0.495 RESID 52 (S): CA 60.803 60.803 60.475 0.328 RESID 52 (S): CB 62.827 62.827 62.970 -0.143 RESID 53 (R): N 119.682 119.682 119.373 0.309 RESID 53 (R): HA 4.880 4.880 4.295 0.585 RESID 53 (R): C 175.796 175.796 177.462 -1.666 RESID 53 (R): CA 55.738 55.738 56.613 -0.875 RESID 53 (R): CB 30.237 30.237 28.879 1.358 RESID 53 (R): H 7.894 7.894 8.328 -0.434 RESID 54 (E): N 122.318 122.318 121.436 0.882 RESID 54 (E): HA 3.595 3.595 3.969 -0.374 RESID 54 (E): C 177.523 177.523 177.974 -0.451 RESID 54 (E): CA 61.223 61.223 59.857 1.366 RESID 54 (E): CB 28.937 28.937 29.406 -0.469 RESID 54 (E): H 7.730 7.730 8.333 -0.603 RESID 55 (K): N 118.377 118.377 117.640 0.737 RESID 55 (K): HA 3.828 3.828 4.044 -0.216 RESID 55 (K): C 179.205 179.205 179.278 -0.073 RESID 55 (K): CA 60.427 60.427 59.153 1.274 RESID 55 (K): CB 31.601 31.601 32.407 -0.806 RESID 55 (K): H 8.659 8.659 7.496 1.163 RESID 56 (D): N 121.614 121.614 120.224 1.390 RESID 56 (D): HA 4.311 4.311 4.587 -0.276 RESID 56 (D): C 177.393 177.393 178.003 -0.610 RESID 56 (D): CA 57.316 57.316 57.879 -0.563 RESID 56 (D): CB 40.423 40.423 41.109 -0.686 RESID 56 (D): H 7.646 7.646 8.071 -0.425 RESID 57 (C): N 120.345 120.345 120.131 0.214 RESID 57 (C): HA 3.601 3.601 3.847 -0.246 RESID 57 (C): C 175.772 175.772 176.429 -0.657 RESID 57 (C): CA 60.197 60.197 60.971 -0.774 RESID 57 (C): CB 33.966 33.966 25.734 8.232 RESID 57 (C): H 8.042 8.042 8.256 -0.214 RESID 58 (R): N 120.293 120.293 119.446 0.847 RESID 58 (R): HA 3.676 3.676 3.970 -0.294 RESID 58 (R): C 179.633 179.633 178.493 1.140 RESID 58 (R): CA 60.386 60.386 59.423 0.963 RESID 58 (R): CB 29.841 29.841 29.466 0.375 RESID 58 (R): H 8.531 8.531 8.301 0.230 RESID 59 (K): N 121.166 121.166 118.992 2.174 RESID 59 (K): HA 4.036 4.036 4.164 -0.128 RESID 59 (K): C 179.220 179.220 178.719 0.501 RESID 59 (K): CA 59.530 59.530 58.583 0.947 RESID 59 (K): CB 32.110 32.110 31.768 0.342 RESID 59 (K): H 7.633 7.633 7.486 0.147 RESID 60 (D): N 122.166 122.166 120.062 2.104 RESID 60 (D): HA 4.431 4.431 4.501 -0.070 RESID 60 (D): C 179.709 179.709 178.354 1.355 RESID 60 (D): CA 57.703 57.703 56.606 1.097 RESID 60 (D): CB 40.672 40.672 40.923 -0.251 RESID 60 (D): H 8.221 8.221 7.969 0.252 RESID 61 (V): N 121.312 121.312 118.719 2.593 RESID 61 (V): HA 3.401 3.401 3.729 -0.328 RESID 61 (V): C 178.339 178.339 178.333 0.006 RESID 61 (V): CA 67.133 67.133 65.722 1.411 RESID 61 (V): CB 31.657 31.657 31.882 -0.225 RESID 61 (V): H 8.916 8.916 8.309 0.607 RESID 62 (Q): N 119.166 119.166 119.560 -0.394 RESID 62 (Q): HA 3.942 3.942 4.109 -0.167 RESID 62 (Q): C 177.293 177.293 177.045 0.248 RESID 62 (Q): CA 58.280 58.280 58.228 0.051 RESID 62 (Q): CB 28.371 28.371 28.666 -0.295 RESID 62 (Q): H 7.697 7.697 7.631 0.066 RESID 63 (A): N 118.964 118.964 120.146 -1.182 RESID 63 (A): HA 4.242 4.242 4.348 -0.106 RESID 63 (A): C 177.221 177.221 176.491 0.730 RESID 63 (A): CA 53.137 53.137 51.694 1.443 RESID 63 (A): CB 18.897 18.897 19.319 -0.422 RESID 63 (A): H 7.508 7.508 7.723 -0.215 RESID 64 (C): N 119.081 119.081 118.870 0.211 RESID 64 (C): HA 4.953 4.953 4.604 0.349 RESID 64 (C): C 172.052 172.052 174.140 -2.088 RESID 64 (C): CA 51.880 51.880 58.700 -6.820 RESID 64 (C): CB 34.328 34.328 26.318 8.010 RESID 64 (C): H 7.354 7.354 7.600 -0.246 RESID 65 (D): N 124.167 124.167 124.844 -0.677 RESID 65 (D): HA 4.325 4.325 4.541 -0.216 RESID 65 (D): C 176.496 176.496 176.152 0.344 RESID 65 (D): CA 56.724 56.724 55.558 1.166 RESID 65 (D): CB 41.313 41.313 41.918 -0.605 RESID 65 (D): H 8.142 8.142 8.655 -0.513 RESID 66 (K): N 118.844 118.844 119.816 -0.972 RESID 66 (K): HA 4.524 4.524 4.437 0.087 RESID 66 (K): C 175.586 175.586 176.475 -0.889 RESID 66 (K): CA 55.275 55.275 55.987 -0.712 RESID 66 (K): CB 32.598 32.598 31.096 1.502 RESID 66 (K): H 7.858 7.858 8.273 -0.415 RESID 67 (K): N 126.081 126.081 120.760 5.321 RESID 67 (K): HA 3.915 3.915 4.209 -0.294 RESID 67 (K): C 174.665 174.665 174.958 -0.293 RESID 67 (K): CA 57.827 57.827 56.736 1.091 RESID 67 (K): CB 34.059 34.059 32.882 1.177 RESID 67 (K): H 8.790 8.790 8.386 0.404 RESID 68 (Y): N 114.138 114.138 117.832 -3.694 RESID 68 (Y): HA 5.259 5.259 5.037 0.222 RESID 68 (Y): C 175.767 175.767 175.570 0.197 RESID 68 (Y): CA 55.880 55.880 56.397 -0.517 RESID 68 (Y): CB 42.363 42.363 41.443 0.920 RESID 68 (Y): H 7.294 7.294 7.397 -0.103 RESID 69 (D): N 121.807 121.807 122.341 -0.534 RESID 69 (D): HA 4.640 4.640 4.526 0.114 RESID 69 (D): C 177.812 177.812 176.562 1.250 RESID 69 (D): CA 52.110 52.110 53.619 -1.509 RESID 69 (D): CB 41.440 41.440 42.373 -0.933 RESID 69 (D): H 8.995 8.995 8.771 0.224 RESID 70 (D): N 116.686 116.686 117.078 -0.392 RESID 70 (D): HA 4.424 4.424 4.405 0.019 RESID 70 (D): C 177.054 177.054 177.190 -0.136 RESID 70 (D): CA 56.381 56.381 56.407 -0.026 RESID 70 (D): CB 40.248 40.248 40.976 -0.728 RESID 70 (D): H 8.369 8.369 8.511 -0.142 RESID 71 (Q): N 117.949 117.949 117.275 0.674 RESID 71 (Q): HA 4.456 4.456 4.282 0.174 RESID 71 (Q): C 176.273 176.273 177.054 -0.781 RESID 71 (Q): CA 55.367 55.367 55.995 -0.628 RESID 71 (Q): CB 29.330 29.330 29.597 -0.267 RESID 71 (Q): H 8.274 8.274 8.331 -0.057 RESID 72 (G): N 108.369 108.369 106.240 2.129 RESID 72 (G): C 174.145 174.145 174.412 -0.267 RESID 72 (G): CA 45.823 45.823 44.667 1.156 RESID 72 (G): H 8.174 8.174 8.257 -0.083 RESID 73 (R): N 121.554 121.554 120.497 1.057 RESID 73 (R): HA 4.485 4.485 4.676 -0.191 RESID 73 (R): C 176.855 176.855 176.129 0.726 RESID 73 (R): CA 55.289 55.289 53.253 2.036 RESID 73 (R): CB 30.558 30.558 31.521 -0.963 RESID 73 (R): H 8.462 8.462 8.799 -0.337 RESID 74 (E): N 122.784 122.784 121.215 1.569 RESID 74 (E): HA 4.483 4.483 4.261 0.222 RESID 74 (E): C 178.098 178.098 176.544 1.554 RESID 74 (E): CA 57.184 57.184 57.665 -0.481 RESID 74 (E): CB 30.777 30.777 29.945 0.833 RESID 74 (E): H 8.703 8.703 8.754 -0.051 RESID 75 (T): N 114.563 114.563 114.860 -0.297 RESID 75 (T): HA 4.212 4.212 4.462 -0.250 RESID 75 (T): C 175.170 175.170 175.450 -0.280 RESID 75 (T): CA 60.589 60.589 60.684 -0.095 RESID 75 (T): CB 70.952 70.952 70.381 0.571 RESID 75 (T): H 7.717 7.717 7.831 -0.114 RESID 76 (A): N 122.097 122.097 122.299 -0.202 RESID 76 (A): HA 4.038 4.038 4.037 0.001 RESID 76 (A): C 181.906 181.906 179.253 2.653 RESID 76 (A): CA 55.654 55.654 55.022 0.632 RESID 76 (A): CB 17.993 17.993 18.302 -0.309 RESID 76 (A): H 8.734 8.734 8.600 0.134 RESID 77 (C): N 115.347 115.347 116.249 -0.902 RESID 77 (C): HA 4.480 4.480 4.253 0.227 RESID 77 (C): C 176.299 176.299 176.532 -0.233 RESID 77 (C): CA 57.701 57.701 60.333 -2.632 RESID 77 (C): CB 35.631 35.631 25.617 10.014 RESID 77 (C): H 9.073 9.073 8.060 1.013 RESID 78 (A): N 128.517 128.517 122.556 5.961 RESID 78 (A): HA 3.855 3.855 3.874 -0.019 RESID 78 (A): C 178.736 178.736 179.271 -0.535 RESID 78 (A): CA 55.633 55.633 55.023 0.610 RESID 78 (A): CB 19.191 19.191 17.969 1.222 RESID 78 (A): H 7.174 7.174 7.722 -0.548 RESID 79 (K): N 118.706 118.706 118.773 -0.067 RESID 79 (K): HA 3.803 3.803 4.251 -0.448 RESID 79 (K): C 179.611 179.611 178.703 0.908 RESID 79 (K): CA 59.725 59.725 58.545 1.180 RESID 79 (K): CB 32.653 32.653 32.683 -0.030 RESID 79 (K): H 8.313 8.313 7.969 0.344 RESID 80 (G): N 104.822 104.822 108.325 -3.503 RESID 80 (G): C 176.504 176.504 176.123 0.381 RESID 80 (G): CA 46.839 46.839 47.034 -0.195 RESID 80 (G): H 8.175 8.175 7.578 0.597 RESID 81 (I): N 123.697 123.697 122.518 1.179 RESID 81 (I): HA 3.795 3.795 3.919 -0.124 RESID 81 (I): C 177.334 177.334 177.773 -0.439 RESID 81 (I): CA 65.281 65.281 65.163 0.118 RESID 81 (I): CB 38.335 38.335 37.914 0.421 RESID 81 (I): H 7.590 7.590 8.049 -0.459 RESID 82 (R): N 118.161 118.161 117.680 0.481 RESID 82 (R): HA 3.935 3.935 4.001 -0.066 RESID 82 (R): C 178.662 178.662 177.529 1.133 RESID 82 (R): CA 59.702 59.702 59.264 0.438 RESID 82 (R): CB 29.899 29.899 29.650 0.249 RESID 82 (R): H 7.569 7.569 8.081 -0.512 RESID 83 (E): N 115.085 115.085 117.332 -2.247 RESID 83 (E): HA 4.031 4.031 4.133 -0.102 RESID 83 (E): C 178.224 178.224 177.995 0.229 RESID 83 (E): CA 58.304 58.304 57.597 0.707 RESID 83 (E): CB 30.031 30.031 29.281 0.750 RESID 83 (E): H 7.786 7.786 7.596 0.190 RESID 84 (K): N 119.183 119.183 120.542 -1.359 RESID 84 (K): HA 3.830 3.830 4.021 -0.191 RESID 84 (K): C 177.933 177.933 178.267 -0.334 RESID 84 (K): CA 59.043 59.043 58.411 0.632 RESID 84 (K): CB 33.650 33.650 32.914 0.736 RESID 84 (K): H 7.968 7.968 8.120 -0.152 RESID 85 (Y): N 113.663 113.663 117.761 -4.098 RESID 85 (Y): HA 4.703 4.703 4.518 0.185 RESID 85 (Y): C 174.729 174.729 174.408 0.321 RESID 85 (Y): CA 57.202 57.202 57.139 0.063 RESID 85 (Y): CB 37.902 37.902 36.973 0.929 RESID 85 (Y): H 7.562 7.562 7.939 -0.377 RESID 86 (K): N 121.862 121.862 120.341 1.521 RESID 86 (K): HA 4.512 4.512 4.077 0.435 RESID 86 (K): CA 54.942 54.942 55.495 -0.553 RESID 86 (K): CB 32.102 32.102 32.066 0.036 RESID 86 (K): H 7.222 7.222 7.092 0.130 RESID 87 (P): HA 4.323 4.323 4.464 -0.141 RESID 87 (P): C 176.576 176.576 176.056 0.520 RESID 87 (P): CA 63.020 63.020 61.545 1.475 RESID 87 (P): CB 32.240 32.240 32.841 -0.601 RESID 88 (A): N 125.029 125.029 123.947 1.082 RESID 88 (A): HA 4.254 4.254 4.166 0.088 RESID 88 (A): C 177.301 177.301 176.602 0.699 RESID 88 (A): CA 52.281 52.281 52.404 -0.124 RESID 88 (A): CB 19.202 19.202 17.411 1.791 RESID 88 (A): H 8.329 8.329 8.331 -0.002 RESID 89 (V): N 121.843 121.843 120.034 1.809 RESID 89 (V): HA 3.944 3.944 4.480 -0.536 RESID 89 (V): C 174.791 174.791 174.970 -0.179 RESID 89 (V): CA 61.981 61.981 59.834 2.147 RESID 89 (V): CB 33.485 33.485 35.749 -2.264 RESID 89 (V): H 8.075 8.075 7.640 0.435 RESID 90 (V): N 125.399 125.399 118.781 6.618 RESID 90 (V): HA 4.138 4.138 4.235 -0.097 RESID 90 (V): C 174.340 174.340 174.512 -0.172 RESID 90 (V): CA 61.162 61.162 62.974 -1.812 RESID 90 (V): CB 33.866 33.866 30.314 3.551 RESID 90 (V): H 8.229 8.229 8.310 -0.081 RESID 91 (Y): N 124.848 124.848 128.650 -3.802 RESID 91 (Y): HA 4.771 4.771 4.947 -0.176 RESID 91 (Y): C 176.658 176.658 176.062 0.596 RESID 91 (Y): CA 58.084 58.084 57.046 1.038 RESID 91 (Y): CB 41.535 41.535 41.526 0.009 RESID 91 (Y): H 9.145 9.145 8.301 0.844 RESID 92 (G): N 106.185 106.185 111.685 -5.500 RESID 92 (G): C 175.681 175.681 174.831 0.850 RESID 92 (G): CA 43.975 43.975 43.490 0.485 RESID 92 (G): H 8.730 8.730 8.719 0.011 RESID 93 (Y): N 121.815 121.815 118.807 3.008 RESID 93 (Y): HA 3.975 3.975 4.104 -0.129 RESID 93 (Y): C 176.035 176.035 177.146 -1.111 RESID 93 (Y): CA 61.046 61.046 59.518 1.528 RESID 93 (Y): CB 38.425 38.425 38.160 0.265 RESID 93 (Y): H 8.711 8.711 8.240 0.471 RESID 94 (D): N 115.507 115.507 118.081 -2.574 RESID 94 (D): HA 4.288 4.288 4.543 -0.255 RESID 94 (D): C 177.063 177.063 176.796 0.267 RESID 94 (D): CA 53.011 53.011 54.329 -1.318 RESID 94 (D): CB 40.167 40.167 40.845 -0.678 RESID 94 (D): H 8.010 8.010 7.757 0.253 RESID 95 (G): N 107.196 107.196 106.834 0.362 RESID 95 (G): C 173.936 173.936 173.308 0.628 RESID 95 (G): CA 45.392 45.392 44.777 0.615 RESID 95 (G): H 7.986 7.986 7.581 0.405 RESID 96 (K): N 121.258 121.258 118.949 2.309 RESID 96 (K): HA 4.784 4.784 4.425 0.359 RESID 96 (K): CA 54.114 54.114 52.968 1.146 RESID 96 (K): CB 31.762 31.762 33.177 -1.415 RESID 96 (K): H 7.877 7.877 7.528 0.349 RESID 97 (P): C 177.170 177.170 175.552 1.618 RESID 97 (P): CA 63.137 63.137 62.013 1.124 RESID 97 (P): CB 32.240 32.240 30.708 1.532 RESID 98 (L): N 123.503 123.503 119.411 4.092 RESID 98 (L): HA 4.360 4.360 4.594 -0.234 RESID 98 (L): C 176.354 176.354 176.042 0.312 RESID 98 (L): CA 53.927 53.927 53.179 0.748 RESID 98 (L): CB 42.272 42.272 42.596 -0.324 RESID 98 (L): H 8.850 8.850 7.353 1.497 RESID 99 (D): N 122.212 122.212 123.841 -1.629 RESID 99 (D): HA 4.597 4.597 4.721 -0.124 RESID 99 (D): C 175.819 175.819 174.952 0.867 RESID 99 (D): CA 53.856 53.856 54.075 -0.219 RESID 99 (D): CB 40.989 40.989 39.108 1.881 RESID 99 (D): H 8.517 8.517 8.829 -0.312 RESID 100 (L): N 125.874 125.874 120.205 5.669 RESID 100 (L): HA 4.366 4.366 4.685 -0.319 RESID 100 (L): C 178.426 178.426 178.292 0.134 RESID 100 (L): CA 53.631 53.631 54.732 -1.101 RESID 100 (L): CB 40.676 40.676 44.156 -3.480 RESID 100 (L): H 8.281 8.281 7.570 0.711 RESID 101 (G): N 110.604 110.604 110.767 -0.163 RESID 101 (G): C 176.936 176.936 175.187 1.749 RESID 101 (G): CA 47.827 47.827 47.722 0.105 RESID 101 (G): H 8.914 8.914 8.016 0.898 RESID 102 (F): N 117.639 117.639 118.361 -0.722 RESID 102 (F): HA 4.381 4.381 4.856 -0.475 RESID 102 (F): C 177.878 177.878 174.966 2.912 RESID 102 (F): CA 59.139 59.139 56.560 2.579 RESID 102 (F): CB 36.935 36.935 38.963 -2.028 RESID 102 (F): H 7.992 7.992 7.952 0.040 RESID 103 (C): N 121.136 121.136 117.964 3.172 RESID 103 (C): HA 4.385 4.385 4.869 -0.484 RESID 103 (C): C 172.780 172.780 176.209 -3.429 RESID 103 (C): CA 53.696 53.696 57.901 -4.205 RESID 103 (C): CB 34.237 34.237 28.827 5.410 RESID 103 (C): H 7.362 7.362 7.943 -0.581 RESID 104 (T): N 114.773 114.773 117.098 -2.325 RESID 104 (T): HA 3.984 3.984 4.047 -0.063 RESID 104 (T): C 176.624 176.624 176.007 0.617 RESID 104 (T): CA 65.180 65.180 65.687 -0.507 RESID 104 (T): CB 69.062 69.062 68.593 0.469 RESID 104 (T): H 7.864 7.864 8.071 -0.207 RESID 105 (L): N 119.785 119.785 118.201 1.584 RESID 105 (L): HA 4.331 4.331 4.221 0.110 RESID 105 (L): C 177.208 177.208 177.403 -0.195 RESID 105 (L): CA 55.453 55.453 56.616 -1.163 RESID 105 (L): CB 41.293 41.293 40.123 1.170 RESID 105 (L): H 7.238 7.238 8.140 -0.902 RESID 106 (A): N 119.309 119.309 122.185 -2.876 RESID 106 (A): HA 4.527 4.527 4.254 0.273 RESID 106 (A): C 178.769 178.769 178.462 0.307 RESID 106 (A): CA 52.049 52.049 52.477 -0.428 RESID 106 (A): CB 18.820 18.820 19.767 -0.947 RESID 106 (A): H 7.432 7.432 7.542 -0.110 RESID 107 (G): N 109.793 109.793 106.731 3.062 RESID 107 (G): CA 47.119 47.119 45.102 2.017 RESID 107 (G): H 7.918 7.918 7.706 0.212 RESID 108 (I): HA 4.266 4.266 3.984 0.282 RESID 108 (I): CA 63.263 63.263 63.004 0.259 RESID 108 (I): CB 38.261 38.261 38.095 0.166 RESID 109 (R): HA 4.755 4.755 3.997 0.758 RESID 109 (R): C 181.344 181.344 178.059 3.285 RESID 109 (R): CA 55.939 55.939 57.853 -1.914 RESID 109 (R): CB 30.283 30.283 28.401 1.882 RESID 110 (E): N 122.944 122.944 120.987 1.957 RESID 110 (E): HA 3.617 3.617 4.092 -0.475 RESID 110 (E): C 177.797 177.797 178.850 -1.053 RESID 110 (E): CA 60.728 60.728 59.429 1.299 RESID 110 (E): CB 28.871 28.871 29.366 -0.495 RESID 110 (E): H 8.003 8.003 7.567 0.436 RESID 111 (V): N 117.101 117.101 117.487 -0.386 RESID 111 (V): HA 3.511 3.511 3.674 -0.163 RESID 111 (V): C 177.710 177.710 177.755 -0.045 RESID 111 (V): CA 66.430 66.430 66.011 0.419 RESID 111 (V): CB 31.213 31.213 31.767 -0.555 RESID 111 (V): H 8.106 8.106 7.527 0.579 RESID 112 (D): N 122.242 122.242 119.289 2.953 RESID 112 (D): HA 4.304 4.304 4.568 -0.264 RESID 112 (D): C 176.912 176.912 178.573 -1.661 RESID 112 (D): CA 57.417 57.417 57.090 0.327 RESID 112 (D): CB 40.476 40.476 41.403 -0.927 RESID 112 (D): H 7.401 7.401 7.653 -0.252 RESID 113 (C): N 120.819 120.819 117.206 3.613 RESID 113 (C): HA 3.309 3.309 4.726 -1.417 RESID 113 (C): C 175.270 175.270 177.335 -2.065 RESID 113 (C): CA 59.759 59.759 60.018 -0.259 RESID 113 (C): CB 33.835 33.835 26.376 7.459 RESID 113 (C): H 7.785 7.785 8.421 -0.636 RESID 114 (R): N 118.654 118.654 120.218 -1.564 RESID 114 (R): HA 3.641 3.641 4.092 -0.451 RESID 114 (R): C 179.018 179.018 178.019 0.999 RESID 114 (R): CA 60.193 60.193 58.798 1.395 RESID 114 (R): CB 29.713 29.713 29.541 0.172 RESID 114 (R): H 8.142 8.142 7.671 0.471 RESID 115 (K): N 120.964 120.964 119.087 1.877 RESID 115 (K): HA 4.030 4.030 4.164 -0.134 RESID 115 (K): C 180.092 180.092 177.901 2.191 RESID 115 (K): CA 59.568 59.568 59.101 0.467 RESID 115 (K): CB 32.221 32.221 32.595 -0.374 RESID 115 (K): H 7.936 7.936 7.959 -0.023 RESID 116 (D): N 121.690 121.690 117.437 4.253 RESID 116 (D): HA 4.513 4.513 4.546 -0.033 RESID 116 (D): C 179.419 179.419 177.895 1.524 RESID 116 (D): CA 57.237 57.237 55.714 1.524 RESID 116 (D): CB 40.648 40.648 40.724 -0.076 RESID 116 (D): H 8.558 8.558 7.727 0.831 RESID 117 (A): N 122.784 122.784 123.431 -0.647 RESID 117 (A): HA 4.023 4.023 4.064 -0.041 RESID 117 (A): C 178.789 178.789 179.520 -0.731 RESID 117 (A): CA 55.051 55.051 54.847 0.204 RESID 117 (A): CB 19.175 19.175 18.219 0.956 RESID 117 (A): H 8.703 8.703 7.838 0.865 RESID 118 (Q): N 115.510 115.510 117.374 -1.864 RESID 118 (Q): HA 3.944 3.944 4.068 -0.124 RESID 118 (Q): C 178.745 178.745 176.913 1.832 RESID 118 (Q): CA 58.482 58.482 57.716 0.766 RESID 118 (Q): CB 28.397 28.397 28.111 0.286 RESID 118 (Q): H 7.664 7.664 8.619 -0.955 RESID 119 (T): N 110.110 110.110 115.882 -5.772 RESID 119 (T): HA 4.237 4.237 4.139 0.098 RESID 119 (T): C 175.861 175.861 176.196 -0.335 RESID 119 (T): CA 64.604 64.604 64.971 -0.367 RESID 119 (T): CB 69.716 69.716 68.743 0.973 RESID 119 (T): H 7.726 7.726 7.547 0.179 RESID 120 (C): N 118.523 118.523 121.743 -3.220 RESID 120 (C): HA 4.733 4.733 4.263 0.470 RESID 120 (C): C 175.165 175.165 174.871 0.294 RESID 120 (C): CA 52.973 52.973 59.894 -6.921 RESID 120 (C): CB 36.731 36.731 24.224 12.507 RESID 120 (C): H 7.756 7.756 7.953 -0.197 RESID 121 (D): N 119.081 119.081 121.425 -2.344 RESID 121 (D): HA 4.678 4.678 4.268 0.410 RESID 121 (D): CA 56.224 56.224 57.312 -1.088 RESID 121 (D): CB 42.731 42.731 41.603 1.128 RESID 121 (D): H 7.354 7.354 8.345 -0.991 RESID 122 (K): HA 3.575 3.575 4.373 -0.798 RESID 122 (K): C 175.510 175.510 176.181 -0.671 RESID 122 (K): CA 57.839 57.839 57.115 0.724 RESID 122 (K): CB 30.750 30.750 34.251 -3.501 RESID 123 (K): N 119.980 119.980 117.466 2.514 RESID 123 (K): HA 4.294 4.294 4.504 -0.210 RESID 123 (K): C 176.968 176.968 178.266 -1.298 RESID 123 (K): CA 55.904 55.904 57.177 -1.273 RESID 123 (K): CB 33.232 33.232 33.479 -0.247 RESID 123 (K): H 7.799 7.799 8.139 -0.340 RESID 124 (Y): N 122.378 122.378 117.746 4.632 RESID 124 (Y): HA 3.895 3.895 4.303 -0.408 RESID 124 (Y): C 177.126 177.126 176.323 0.803 RESID 124 (Y): CA 60.211 60.211 59.302 0.909 RESID 124 (Y): CB 38.271 38.271 37.515 0.756 RESID 124 (Y): H 8.536 8.536 7.919 0.617 RESID 125 (E): N 118.610 118.610 117.142 1.468 RESID 125 (E): HA 4.268 4.268 4.593 -0.325 RESID 125 (E): C 177.387 177.387 177.353 0.034 RESID 125 (E): CA 55.759 55.759 55.572 0.187 RESID 125 (E): CB 27.321 27.321 29.024 -1.703 RESID 125 (E): H 8.385 8.385 7.858 0.527 RESID 126 (S): N 115.949 115.949 117.102 -1.153 RESID 126 (S): HA 3.959 3.959 4.218 -0.259 RESID 126 (S): C 176.047 176.047 176.027 0.020 RESID 126 (S): CA 62.439 62.439 61.124 1.315 RESID 126 (S): CB 63.299 63.299 62.935 0.364 RESID 126 (S): H 7.823 7.823 8.172 -0.349 RESID 127 (D): N 120.920 120.920 121.156 -0.236 RESID 127 (D): HA 4.407 4.407 4.301 0.106 RESID 127 (D): C 178.234 178.234 178.357 -0.123 RESID 127 (D): CA 57.411 57.411 58.372 -0.961 RESID 127 (D): CB 39.716 39.716 40.264 -0.548 RESID 127 (D): H 8.683 8.683 8.174 0.509 RESID 128 (K): N 121.753 121.753 118.312 3.441 RESID 128 (K): HA 4.004 4.004 4.175 -0.171 RESID 128 (K): C 179.395 179.395 178.539 0.856 RESID 128 (K): CA 59.471 59.471 58.520 0.951 RESID 128 (K): CB 32.401 32.401 31.735 0.666 RESID 128 (K): H 7.771 7.771 8.335 -0.564 RESID 129 (C): N 120.109 120.109 119.691 0.418 RESID 129 (C): HA 4.194 4.194 4.309 -0.115 RESID 129 (C): C 176.779 176.779 176.971 -0.192 RESID 129 (C): CA 59.790 59.790 60.990 -1.200 RESID 129 (C): CB 36.879 36.879 26.000 10.879 RESID 129 (C): H 7.973 7.973 7.460 0.513 RESID 130 (L): N 121.804 121.804 121.765 0.039 RESID 130 (L): HA 4.090 4.090 3.924 0.166 RESID 130 (L): C 179.373 179.373 178.887 0.486 RESID 130 (L): CA 57.368 57.368 58.228 -0.860 RESID 130 (L): CB 42.098 42.098 42.109 -0.011 RESID 130 (L): H 8.666 8.666 8.546 0.120 RESID 131 (N): N 118.535 118.535 116.314 2.221 RESID 131 (N): HA 4.238 4.238 4.495 -0.257 RESID 131 (N): C 177.830 177.830 177.218 0.612 RESID 131 (N): CA 56.256 56.256 55.775 0.481 RESID 131 (N): CB 37.817 37.817 38.061 -0.244 RESID 131 (N): H 8.438 8.438 8.075 0.363 RESID 132 (A): N 121.485 121.485 121.662 -0.177 RESID 132 (A): HA 4.219 4.219 4.243 -0.024 RESID 132 (A): C 180.726 180.726 178.353 2.373 RESID 132 (A): CA 54.963 54.963 54.494 0.469 RESID 132 (A): CB 17.821 17.821 18.872 -1.051 RESID 132 (A): H 7.541 7.541 7.508 0.033 RESID 133 (I): N 120.979 120.979 116.258 4.721 RESID 133 (I): HA 3.931 3.931 3.955 -0.024 RESID 133 (I): C 178.114 178.114 178.056 0.058 RESID 133 (I): CA 63.353 63.353 62.087 1.266 RESID 133 (I): CB 36.454 36.454 37.645 -1.191 RESID 133 (I): H 7.551 7.551 7.504 0.047 RESID 134 (K): N 121.415 121.415 120.259 1.156 RESID 134 (K): HA 3.588 3.588 4.220 -0.632 RESID 134 (K): C 179.561 179.561 178.639 0.922 RESID 134 (K): CA 60.108 60.108 59.767 0.342 RESID 134 (K): CB 32.161 32.161 32.335 -0.174 RESID 134 (K): H 8.414 8.414 7.587 0.827 RESID 135 (E): N 116.099 116.099 118.023 -1.924 RESID 135 (E): HA 3.929 3.929 4.152 -0.223 RESID 135 (E): C 178.239 178.239 177.885 0.354 RESID 135 (E): CA 58.646 58.646 58.617 0.029 RESID 135 (E): CB 29.638 29.638 28.837 0.801 RESID 135 (E): H 7.473 7.473 7.890 -0.417 RESID 136 (K): N 119.805 119.805 118.309 1.496 RESID 136 (K): HA 3.906 3.906 4.021 -0.115 RESID 136 (K): C 177.600 177.600 177.403 0.197 RESID 136 (K): CA 58.749 58.749 57.719 1.030 RESID 136 (K): CB 33.238 33.238 32.426 0.812 RESID 136 (K): H 7.540 7.540 7.492 0.048 RESID 137 (Y): N 114.768 114.768 116.997 -2.229 RESID 137 (Y): HA 4.523 4.523 4.586 -0.063 RESID 137 (Y): C 174.690 174.690 175.073 -0.383 RESID 137 (Y): CA 58.359 58.359 56.576 1.783 RESID 137 (Y): CB 38.328 38.328 37.965 0.363 RESID 137 (Y): H 7.488 7.488 7.345 0.143 RESID 138 (K): N 123.694 123.694 120.948 2.746 RESID 138 (K): HA 4.501 4.501 4.468 0.033 RESID 138 (K): CA 55.282 55.282 53.846 1.436 RESID 138 (K): CB 32.124 32.124 31.579 0.545 RESID 138 (K): H 7.217 7.217 7.556 -0.339 RESID 139 (P): HA 4.452 4.452 4.371 0.081 RESID 139 (P): C 176.974 176.974 176.252 0.722 RESID 139 (P): CA 63.189 63.189 63.517 -0.328 RESID 139 (P): CB 32.251 32.251 31.937 0.314 RESID 140 (V): N 121.098 121.098 120.292 0.806 RESID 140 (V): HA 4.102 4.102 4.354 -0.252 RESID 140 (V): C 176.207 176.207 175.418 0.789 RESID 140 (V): CA 62.356 62.356 61.739 0.617 RESID 140 (V): CB 33.256 33.256 32.638 0.618 RESID 140 (V): H 8.272 8.272 8.005 0.267 RESID 141 (V): N 124.167 124.167 122.087 2.080 RESID 141 (V): HA 4.122 4.122 4.274 -0.152 RESID 141 (V): C 175.415 175.415 175.326 0.089 RESID 141 (V): CA 61.731 61.731 61.419 0.312 RESID 141 (V): CB 33.145 33.145 33.208 -0.063 RESID 141 (V): H 8.142 8.142 7.598 0.544 RESID 142 (D): N 126.737 126.737 128.970 -2.233 RESID 142 (D): HA 4.812 4.812 4.821 -0.009 RESID 142 (D): CA 52.217 52.217 53.273 -1.056 RESID 142 (D): CB 41.368 41.368 41.382 -0.014 RESID 142 (D): H 8.419 8.419 8.595 -0.176 RESID 143 (P): HA 4.411 4.411 4.376 0.035 RESID 143 (P): C 176.662 176.662 176.356 0.306 RESID 143 (P): CA 63.247 63.247 63.654 -0.407 RESID 143 (P): CB 32.310 32.310 32.334 -0.024 RESID 144 (N): N 119.287 119.287 117.267 2.020 RESID 144 (N): HA 4.947 4.947 4.974 -0.027 RESID 144 (N): CA 51.633 51.633 51.088 0.545 RESID 144 (N): CB 38.859 38.859 39.762 -0.903 RESID 144 (N): H 8.432 8.432 7.947 0.485 RESID 145 (P): HA 4.680 4.680 4.661 0.019 RESID 145 (P): CA 61.640 61.640 61.865 -0.226 RESID 145 (P): CB 30.918 30.918 31.208 -0.290 RESID 146 (P): HA 4.377 4.377 4.335 0.042 RESID 146 (P): C 175.876 175.876 176.668 -0.792 RESID 146 (P): CA 63.174 63.174 63.135 0.039 RESID 146 (P): CB 31.939 31.939 31.890 0.049 N HA C CA CB H RESID 28 (V): 0.948 -0.081 0.030 0.520 3.735 0.400 RESID 29 (F): 3.406 0.601 -0.621 -2.354 0.300 0.368 RESID 30 (D): 1.138 0.177 ----- 0.825 -0.159 0.993 RESID 31 (P): ----- 0.015 ----- -0.718 -0.761 ----- RESID 32 (P): ----- -0.080 1.489 0.189 0.585 ----- RESID 33 (T): -1.718 -0.268 1.725 0.428 -1.518 0.551 RESID 34 (Q): -3.766 0.255 1.282 0.654 0.690 -0.079 RESID 35 (Y): 2.519 -0.427 2.263 1.807 -1.246 0.886 RESID 36 (G): 1.582 ----- -0.750 -0.012 ----- -0.176 RESID 37 (Y): 1.592 -0.276 1.192 2.331 -0.175 -0.045 RESID 38 (D): 2.216 0.792 1.109 -0.124 0.012 0.638 RESID 39 (G): -1.818 ----- 0.148 0.189 ----- 0.132 RESID 40 (K): -0.492 -0.485 ----- 1.096 -1.511 0.403 RESID 41 (P): ----- -0.689 0.129 0.295 -0.405 ----- RESID 42 (L): 2.793 -0.114 -1.215 0.420 -0.518 0.281 RESID 43 (D): 0.406 -0.344 -0.948 -0.222 -2.554 -0.695 RESID 44 (A): -4.813 -0.183 0.415 0.744 -0.416 -0.121 RESID 45 (S): -1.051 -0.005 0.445 0.457 -0.029 -0.137 RESID 46 (F): 3.378 -0.234 -0.790 -0.121 1.348 0.156 RESID 47 (C): -2.991 -0.095 0.332 -6.002 10.899 -0.250 RESID 48 (R): -0.361 -0.248 0.195 0.027 -0.020 0.225 RESID 49 (T): -6.568 0.078 0.265 -2.142 0.171 -0.230 RESID 50 (A): -0.343 0.132 0.592 -1.217 -1.379 -0.005 RESID 51 (G): 4.912 ----- ----- 1.632 ----- 0.529 RESID 52 (S): ----- 0.144 -0.495 0.328 -0.143 ----- RESID 53 (R): 0.309 0.585 -1.666 -0.875 1.358 -0.434 RESID 54 (E): 0.882 -0.374 -0.451 1.366 -0.469 -0.603 RESID 55 (K): 0.737 -0.216 -0.073 1.274 -0.806 1.163 RESID 56 (D): 1.390 -0.276 -0.610 -0.563 -0.686 -0.425 RESID 57 (C): 0.214 -0.246 -0.657 -0.774 8.232 -0.214 RESID 58 (R): 0.847 -0.294 1.140 0.963 0.375 0.230 RESID 59 (K): 2.174 -0.128 0.501 0.947 0.342 0.147 RESID 60 (D): 2.104 -0.070 1.355 1.097 -0.251 0.252 RESID 61 (V): 2.593 -0.328 0.006 1.411 -0.225 0.607 RESID 62 (Q): -0.394 -0.167 0.248 0.051 -0.295 0.066 RESID 63 (A): -1.182 -0.106 0.730 1.443 -0.422 -0.215 RESID 64 (C): 0.211 0.349 -2.088 -6.820 8.010 -0.246 RESID 65 (D): -0.677 -0.216 0.344 1.166 -0.605 -0.513 RESID 66 (K): -0.972 0.087 -0.889 -0.712 1.502 -0.415 RESID 67 (K): 5.321 -0.294 -0.293 1.091 1.177 0.404 RESID 68 (Y): -3.694 0.222 0.197 -0.517 0.920 -0.103 RESID 69 (D): -0.534 0.114 1.250 -1.509 -0.933 0.224 RESID 70 (D): -0.392 0.019 -0.136 -0.026 -0.728 -0.142 RESID 71 (Q): 0.674 0.174 -0.781 -0.628 -0.267 -0.057 RESID 72 (G): 2.129 ----- -0.267 1.156 ----- -0.083 RESID 73 (R): 1.057 -0.191 0.726 2.036 -0.963 -0.337 RESID 74 (E): 1.569 0.222 1.554 -0.481 0.833 -0.051 RESID 75 (T): -0.297 -0.250 -0.280 -0.095 0.571 -0.114 RESID 76 (A): -0.202 0.001 2.653 0.632 -0.309 0.134 RESID 77 (C): -0.902 0.227 -0.233 -2.632 10.014 1.013 RESID 78 (A): 5.961 -0.019 -0.535 0.610 1.222 -0.548 RESID 79 (K): -0.067 -0.448 0.908 1.180 -0.030 0.344 RESID 80 (G): -3.503 ----- 0.381 -0.195 ----- 0.597 RESID 81 (I): 1.179 -0.124 -0.439 0.118 0.421 -0.459 RESID 82 (R): 0.481 -0.066 1.133 0.438 0.249 -0.512 RESID 83 (E): -2.247 -0.102 0.229 0.707 0.750 0.190 RESID 84 (K): -1.359 -0.191 -0.334 0.632 0.736 -0.152 RESID 85 (Y): -4.098 0.185 0.321 0.063 0.929 -0.377 RESID 86 (K): 1.521 0.435 ----- -0.553 0.036 0.130 RESID 87 (P): ----- -0.141 0.520 1.475 -0.601 ----- RESID 88 (A): 1.082 0.088 0.699 -0.124 1.791 -0.002 RESID 89 (V): 1.809 -0.536 -0.179 2.147 -2.264 0.435 RESID 90 (V): 6.618 -0.097 -0.172 -1.812 3.551 -0.081 RESID 91 (Y): -3.802 -0.176 0.596 1.038 0.009 0.844 RESID 92 (G): -5.500 ----- 0.850 0.485 ----- 0.011 RESID 93 (Y): 3.008 -0.129 -1.111 1.528 0.265 0.471 RESID 94 (D): -2.574 -0.255 0.267 -1.318 -0.678 0.253 RESID 95 (G): 0.362 ----- 0.628 0.615 ----- 0.405 RESID 96 (K): 2.309 0.359 ----- 1.146 -1.415 0.349 RESID 97 (P): ----- ----- 1.618 1.124 1.532 ----- RESID 98 (L): 4.092 -0.234 0.312 0.748 -0.324 1.497 RESID 99 (D): -1.629 -0.124 0.867 -0.219 1.881 -0.312 RESID 100 (L): 5.669 -0.319 0.134 -1.101 -3.480 0.711 RESID 101 (G): -0.163 ----- 1.749 0.105 ----- 0.898 RESID 102 (F): -0.722 -0.475 2.912 2.579 -2.028 0.040 RESID 103 (C): 3.172 -0.484 -3.429 -4.205 5.410 -0.581 RESID 104 (T): -2.325 -0.063 0.617 -0.507 0.469 -0.207 RESID 105 (L): 1.584 0.110 -0.195 -1.163 1.170 -0.902 RESID 106 (A): -2.876 0.273 0.307 -0.428 -0.947 -0.110 RESID 107 (G): 3.062 ----- ----- 2.017 ----- 0.212 RESID 108 (I): ----- 0.282 ----- 0.259 0.166 ----- RESID 109 (R): ----- 0.758 3.285 -1.914 1.882 ----- RESID 110 (E): 1.957 -0.475 -1.053 1.299 -0.495 0.436 RESID 111 (V): -0.386 -0.163 -0.045 0.419 -0.555 0.579 RESID 112 (D): 2.953 -0.264 -1.661 0.327 -0.927 -0.252 RESID 113 (C): 3.613 -1.417 -2.065 -0.259 7.459 -0.636 RESID 114 (R): -1.564 -0.451 0.999 1.395 0.172 0.471 RESID 115 (K): 1.877 -0.134 2.191 0.467 -0.374 -0.023 RESID 116 (D): 4.253 -0.033 1.524 1.524 -0.076 0.831 RESID 117 (A): -0.647 -0.041 -0.731 0.204 0.956 0.865 RESID 118 (Q): -1.864 -0.124 1.832 0.766 0.286 -0.955 RESID 119 (T): -5.772 0.098 -0.335 -0.367 0.973 0.179 RESID 120 (C): -3.220 0.470 0.294 -6.921 12.507 -0.197 RESID 121 (D): -2.344 0.410 ----- -1.088 1.128 -0.991 RESID 122 (K): ----- -0.798 -0.671 0.724 -3.501 ----- RESID 123 (K): 2.514 -0.210 -1.298 -1.273 -0.247 -0.340 RESID 124 (Y): 4.632 -0.408 0.803 0.909 0.756 0.617 RESID 125 (E): 1.468 -0.325 0.034 0.187 -1.703 0.527 RESID 126 (S): -1.153 -0.259 0.020 1.315 0.364 -0.349 RESID 127 (D): -0.236 0.106 -0.123 -0.961 -0.548 0.509 RESID 128 (K): 3.441 -0.171 0.856 0.951 0.666 -0.564 RESID 129 (C): 0.418 -0.115 -0.192 -1.200 10.879 0.513 RESID 130 (L): 0.039 0.166 0.486 -0.860 -0.011 0.120 RESID 131 (N): 2.221 -0.257 0.612 0.481 -0.244 0.363 RESID 132 (A): -0.177 -0.024 2.373 0.469 -1.051 0.033 RESID 133 (I): 4.721 -0.024 0.058 1.266 -1.191 0.047 RESID 134 (K): 1.156 -0.632 0.922 0.342 -0.174 0.827 RESID 135 (E): -1.924 -0.223 0.354 0.029 0.801 -0.417 RESID 136 (K): 1.496 -0.115 0.197 1.030 0.812 0.048 RESID 137 (Y): -2.229 -0.063 -0.383 1.783 0.363 0.143 RESID 138 (K): 2.746 0.033 ----- 1.436 0.545 -0.339 RESID 139 (P): ----- 0.081 0.722 -0.328 0.314 ----- RESID 140 (V): 0.806 -0.252 0.789 0.617 0.618 0.267 RESID 141 (V): 2.080 -0.152 0.089 0.312 -0.063 0.544 RESID 142 (D): -2.233 -0.009 ----- -1.056 -0.014 -0.176 RESID 143 (P): ----- 0.035 0.306 -0.407 -0.024 ----- RESID 144 (N): 2.020 -0.027 ----- 0.545 -0.903 0.485 RESID 145 (P): ----- 0.019 ----- -0.226 -0.290 ----- RESID 146 (P): ----- 0.042 -0.792 0.039 0.049 ----- DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 107 Average Difference: -0.435 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 128 Average Difference: 0.057 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 107 Average Difference: -0.240 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 120 Average Difference: -0.064 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 2.749 ppm Count: 111 Average Difference: -0.647 +/- 2.684 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 107 Average Difference: -0.101 +/- 0.473 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 122.757 -1.716 RESID 27 (D): HA 4.638 4.638 4.511 0.127 RESID 27 (D): C 175.878 175.878 175.259 0.619 RESID 27 (D): CA 54.382 54.382 54.276 0.106 RESID 27 (D): CB 41.729 41.729 41.525 0.204 RESID 27 (D): H 8.639 8.639 8.271 0.368 RESID 28 (V): N 119.901 119.901 120.490 -0.589 RESID 28 (V): HA 4.033 4.033 4.022 0.011 RESID 28 (V): C 175.521 175.521 175.527 -0.006 RESID 28 (V): CA 62.216 62.216 61.976 0.240 RESID 28 (V): CB 33.003 33.003 30.955 2.048 RESID 28 (V): H 8.113 8.113 7.820 0.293 RESID 29 (F): N 123.707 123.707 120.188 3.519 RESID 29 (F): HA 4.656 4.656 4.581 0.075 RESID 29 (F): C 174.874 174.874 176.683 -1.809 RESID 29 (F): CA 57.159 57.159 57.621 -0.462 RESID 29 (F): CB 39.795 39.795 40.137 -0.342 RESID 29 (F): H 8.255 8.255 7.507 0.748 RESID 30 (D): N 124.203 124.203 121.664 2.539 RESID 30 (D): HA 4.838 4.838 4.822 0.016 RESID 30 (D): CA 52.385 52.385 52.767 -0.382 RESID 30 (D): CB 40.801 40.801 40.934 -0.134 RESID 30 (D): H 8.226 8.226 8.390 -0.164 RESID 31 (P): HA 4.537 4.537 4.715 -0.178 RESID 31 (P): CA 61.664 61.664 62.140 -0.476 RESID 31 (P): CB 30.826 30.826 31.767 -0.942 RESID 32 (P): HA 4.426 4.426 4.486 -0.060 RESID 32 (P): C 177.226 177.226 177.228 -0.002 RESID 32 (P): CA 63.169 63.169 62.849 0.320 RESID 32 (P): CB 31.948 31.948 32.281 -0.333 RESID 33 (T): N 114.158 114.158 116.707 -2.549 RESID 33 (T): HA 4.195 4.195 4.377 -0.182 RESID 33 (T): C 174.468 174.468 174.194 0.274 RESID 33 (T): CA 62.110 62.110 62.286 -0.176 RESID 33 (T): CB 69.975 69.975 69.614 0.361 RESID 33 (T): H 8.096 8.096 8.363 -0.267 RESID 34 (Q): N 122.411 122.411 124.566 -2.155 RESID 34 (Q): HA 4.263 4.263 4.177 0.086 RESID 34 (Q): C 175.445 175.445 174.742 0.703 RESID 34 (Q): CA 55.763 55.763 56.936 -1.173 RESID 34 (Q): CB 29.691 29.691 28.436 1.254 RESID 34 (Q): H 8.278 8.278 8.740 -0.462 RESID 35 (Y): N 121.048 121.048 122.159 -1.111 RESID 35 (Y): HA 4.520 4.520 4.840 -0.320 RESID 35 (Y): C 176.314 176.314 173.874 2.440 RESID 35 (Y): CA 57.972 57.972 56.365 1.607 RESID 35 (Y): CB 38.936 38.936 40.241 -1.305 RESID 35 (Y): H 8.227 8.227 7.705 0.522 RESID 36 (G): N 109.711 109.711 107.929 1.782 RESID 36 (G): C 174.128 174.128 172.168 1.960 RESID 36 (G): CA 45.212 45.212 45.444 -0.232 RESID 36 (G): H 8.247 8.247 8.033 0.214 RESID 37 (Y): N 120.302 120.302 120.006 0.296 RESID 37 (Y): HA 4.482 4.482 4.805 -0.323 RESID 37 (Y): C 175.864 175.864 175.290 0.574 RESID 37 (Y): CA 58.541 58.541 58.350 0.191 RESID 37 (Y): CB 38.715 38.715 39.985 -1.270 RESID 37 (Y): H 8.101 8.101 8.177 -0.076 RESID 38 (D): N 121.883 121.883 120.036 1.847 RESID 38 (D): HA 4.486 4.486 4.863 -0.377 RESID 38 (D): C 176.538 176.538 176.170 0.368 RESID 38 (D): CA 54.223 54.223 53.429 0.794 RESID 38 (D): CB 40.988 40.988 41.416 -0.429 RESID 38 (D): H 8.266 8.266 8.751 -0.484 RESID 39 (G): N 107.705 107.705 110.421 -2.716 RESID 39 (G): C 173.822 173.822 173.707 0.115 RESID 39 (G): CA 45.404 45.404 44.931 0.473 RESID 39 (G): H 7.647 7.647 8.195 -0.548 RESID 40 (K): N 121.621 121.621 123.831 -2.210 RESID 40 (K): HA 4.575 4.575 4.839 -0.264 RESID 40 (K): CA 54.100 54.100 53.914 0.186 RESID 40 (K): CB 32.510 32.510 32.272 0.238 RESID 40 (K): H 7.908 7.908 8.330 -0.422 RESID 41 (P): HA 4.352 4.352 4.167 0.185 RESID 41 (P): C 176.806 176.806 176.809 -0.003 RESID 41 (P): CA 62.758 62.758 64.297 -1.539 RESID 41 (P): CB 32.314 32.314 32.220 0.094 RESID 42 (L): N 123.488 123.488 119.415 4.073 RESID 42 (L): HA 4.049 4.049 4.363 -0.314 RESID 42 (L): C 174.973 174.973 174.799 0.174 RESID 42 (L): CA 55.436 55.436 54.458 0.978 RESID 42 (L): CB 42.093 42.093 43.300 -1.207 RESID 42 (L): H 8.499 8.499 7.438 1.061 RESID 43 (D): N 123.354 123.354 123.117 0.237 RESID 43 (D): HA 4.498 4.498 4.737 -0.239 RESID 43 (D): C 175.947 175.947 176.566 -0.619 RESID 43 (D): CA 52.858 52.858 52.855 0.003 RESID 43 (D): CB 42.221 42.221 43.889 -1.668 RESID 43 (D): H 7.789 7.789 8.171 -0.382 RESID 44 (A): N 120.147 120.147 122.791 -2.644 RESID 44 (A): HA 3.986 3.986 4.099 -0.113 RESID 44 (A): C 179.476 179.476 178.786 0.690 RESID 44 (A): CA 55.163 55.163 54.550 0.613 RESID 44 (A): CB 18.387 18.387 18.805 -0.418 RESID 44 (A): H 8.561 8.561 8.582 -0.021 RESID 45 (S): N 115.037 115.037 114.118 0.919 RESID 45 (S): HA 4.151 4.151 4.162 -0.011 RESID 45 (S): C 177.191 177.191 176.247 0.944 RESID 45 (S): CA 61.629 61.629 61.148 0.481 RESID 45 (S): CB 62.804 62.804 63.029 -0.225 RESID 45 (S): H 8.466 8.466 8.153 0.313 RESID 46 (F): N 125.030 125.030 121.531 3.499 RESID 46 (F): HA 4.231 4.231 4.341 -0.110 RESID 46 (F): C 176.850 176.850 177.294 -0.444 RESID 46 (F): CA 60.806 60.806 61.407 -0.601 RESID 46 (F): CB 39.881 39.881 39.390 0.491 RESID 46 (F): H 8.034 8.034 7.747 0.287 RESID 47 (C): N 113.943 113.943 116.792 -2.849 RESID 47 (C): HA 4.251 4.251 4.229 0.022 RESID 47 (C): C 176.449 176.449 176.423 0.026 RESID 47 (C): CA 53.600 53.600 60.405 -6.805 RESID 47 (C): CB 36.391 36.391 25.679 10.712 RESID 47 (C): H 7.691 7.691 8.705 -1.014 RESID 48 (R): N 119.958 119.958 119.460 0.498 RESID 48 (R): HA 4.080 4.080 4.028 0.052 RESID 48 (R): C 177.904 177.904 177.426 0.478 RESID 48 (R): CA 58.907 58.907 59.171 -0.264 RESID 48 (R): CB 30.171 30.171 30.204 -0.033 RESID 48 (R): H 7.628 7.628 7.535 0.093 RESID 49 (T): N 106.445 106.445 111.803 -5.358 RESID 49 (T): HA 4.385 4.385 4.261 0.124 RESID 49 (T): C 174.758 174.758 174.610 0.148 RESID 49 (T): CA 61.573 61.573 62.919 -1.345 RESID 49 (T): CB 68.794 68.794 68.334 0.460 RESID 49 (T): H 7.307 7.307 7.481 -0.174 RESID 50 (A): N 122.242 122.242 121.652 0.590 RESID 50 (A): HA 4.404 4.404 4.410 -0.006 RESID 50 (A): C 178.554 178.554 177.806 0.748 RESID 50 (A): CA 52.381 52.381 52.867 -0.486 RESID 50 (A): CB 18.395 18.395 19.820 -1.425 RESID 50 (A): H 7.401 7.401 7.483 -0.082 RESID 51 (G): N 110.604 110.604 107.104 3.500 RESID 51 (G): CA 47.022 47.022 46.008 1.014 RESID 51 (G): H 8.285 8.285 7.691 0.594 RESID 52 (S): HA 4.382 4.382 4.232 0.150 RESID 52 (S): C 175.774 175.774 175.467 0.307 RESID 52 (S): CA 60.803 60.803 61.122 -0.319 RESID 52 (S): CB 62.827 62.827 63.193 -0.366 RESID 53 (R): N 119.682 119.682 118.240 1.442 RESID 53 (R): HA 4.880 4.880 4.750 0.130 RESID 53 (R): C 175.796 175.796 176.998 -1.202 RESID 53 (R): CA 55.738 55.738 55.542 0.196 RESID 53 (R): CB 30.237 30.237 30.155 0.082 RESID 53 (R): H 7.894 7.894 7.979 -0.084 RESID 54 (E): N 122.318 122.318 122.490 -0.172 RESID 54 (E): HA 3.595 3.595 4.127 -0.532 RESID 54 (E): C 177.523 177.523 177.645 -0.122 RESID 54 (E): CA 61.223 61.223 60.239 0.984 RESID 54 (E): CB 28.937 28.937 29.690 -0.753 RESID 54 (E): H 7.730 7.730 8.086 -0.356 RESID 55 (K): N 118.377 118.377 117.604 0.773 RESID 55 (K): HA 3.828 3.828 4.017 -0.189 RESID 55 (K): C 179.205 179.205 178.904 0.301 RESID 55 (K): CA 60.427 60.427 59.406 1.021 RESID 55 (K): CB 31.601 31.601 32.045 -0.444 RESID 55 (K): H 8.659 8.659 8.393 0.266 RESID 56 (D): N 121.614 121.614 118.682 2.932 RESID 56 (D): HA 4.311 4.311 4.562 -0.251 RESID 56 (D): C 177.393 177.393 177.935 -0.542 RESID 56 (D): CA 57.316 57.316 56.886 0.430 RESID 56 (D): CB 40.423 40.423 41.121 -0.698 RESID 56 (D): H 7.646 7.646 8.125 -0.479 RESID 57 (C): N 120.345 120.345 119.685 0.660 RESID 57 (C): HA 3.601 3.601 3.974 -0.373 RESID 57 (C): C 175.772 175.772 176.371 -0.599 RESID 57 (C): CA 60.197 60.197 61.169 -0.973 RESID 57 (C): CB 33.966 33.966 26.184 7.782 RESID 57 (C): H 8.042 8.042 8.183 -0.141 RESID 58 (R): N 120.293 120.293 119.034 1.259 RESID 58 (R): HA 3.676 3.676 3.925 -0.249 RESID 58 (R): C 179.633 179.633 178.105 1.528 RESID 58 (R): CA 60.386 60.386 59.371 1.015 RESID 58 (R): CB 29.841 29.841 29.435 0.406 RESID 58 (R): H 8.531 8.531 8.474 0.057 RESID 59 (K): N 121.166 121.166 119.345 1.821 RESID 59 (K): HA 4.036 4.036 4.150 -0.114 RESID 59 (K): C 179.220 179.220 178.308 0.912 RESID 59 (K): CA 59.530 59.530 58.495 1.035 RESID 59 (K): CB 32.110 32.110 31.955 0.155 RESID 59 (K): H 7.633 7.633 7.365 0.268 RESID 60 (D): N 122.166 122.166 119.861 2.305 RESID 60 (D): HA 4.431 4.431 4.476 -0.045 RESID 60 (D): C 179.709 179.709 178.535 1.174 RESID 60 (D): CA 57.703 57.703 57.030 0.673 RESID 60 (D): CB 40.672 40.672 41.360 -0.688 RESID 60 (D): H 8.221 8.221 7.769 0.452 RESID 61 (V): N 121.312 121.312 119.354 1.958 RESID 61 (V): HA 3.401 3.401 3.579 -0.178 RESID 61 (V): C 178.339 178.339 177.300 1.039 RESID 61 (V): CA 67.133 67.133 65.276 1.857 RESID 61 (V): CB 31.657 31.657 31.740 -0.083 RESID 61 (V): H 8.916 8.916 8.296 0.620 RESID 62 (Q): N 119.166 119.166 116.786 2.380 RESID 62 (Q): HA 3.942 3.942 4.108 -0.166 RESID 62 (Q): C 177.293 177.293 177.040 0.253 RESID 62 (Q): CA 58.280 58.280 57.791 0.489 RESID 62 (Q): CB 28.371 28.371 28.795 -0.424 RESID 62 (Q): H 7.697 7.697 7.454 0.243 RESID 63 (A): N 118.964 118.964 120.476 -1.512 RESID 63 (A): HA 4.242 4.242 4.287 -0.045 RESID 63 (A): C 177.221 177.221 177.411 -0.190 RESID 63 (A): CA 53.137 53.137 52.518 0.619 RESID 63 (A): CB 18.897 18.897 19.089 -0.192 RESID 63 (A): H 7.508 7.508 7.569 -0.061 RESID 64 (C): N 119.081 119.081 118.083 0.998 RESID 64 (C): HA 4.953 4.953 4.592 0.361 RESID 64 (C): C 172.052 172.052 175.400 -3.348 RESID 64 (C): CA 51.880 51.880 59.200 -7.320 RESID 64 (C): CB 34.328 34.328 28.535 5.793 RESID 64 (C): H 7.354 7.354 7.604 -0.250 RESID 65 (D): N 124.167 124.167 126.170 -2.003 RESID 65 (D): HA 4.325 4.325 4.471 -0.146 RESID 65 (D): C 176.496 176.496 176.487 0.009 RESID 65 (D): CA 56.724 56.724 56.980 -0.256 RESID 65 (D): CB 41.313 41.313 41.407 -0.094 RESID 65 (D): H 8.142 8.142 8.833 -0.691 RESID 66 (K): N 118.844 118.844 119.612 -0.768 RESID 66 (K): HA 4.524 4.524 4.652 -0.128 RESID 66 (K): C 175.586 175.586 175.809 -0.223 RESID 66 (K): CA 55.275 55.275 55.620 -0.345 RESID 66 (K): CB 32.598 32.598 34.393 -1.795 RESID 66 (K): H 7.858 7.858 8.397 -0.539 RESID 67 (K): N 126.081 126.081 122.551 3.530 RESID 67 (K): HA 3.915 3.915 4.358 -0.443 RESID 67 (K): C 174.665 174.665 175.191 -0.526 RESID 67 (K): CA 57.827 57.827 56.065 1.762 RESID 67 (K): CB 34.059 34.059 33.065 0.994 RESID 67 (K): H 8.790 8.790 8.812 -0.022 RESID 68 (Y): N 114.138 114.138 116.062 -1.924 RESID 68 (Y): HA 5.259 5.259 4.864 0.395 RESID 68 (Y): C 175.767 175.767 174.845 0.922 RESID 68 (Y): CA 55.880 55.880 57.162 -1.282 RESID 68 (Y): CB 42.363 42.363 42.038 0.325 RESID 68 (Y): H 7.294 7.294 7.495 -0.201 RESID 69 (D): N 121.807 121.807 122.692 -0.885 RESID 69 (D): HA 4.640 4.640 4.736 -0.096 RESID 69 (D): C 177.812 177.812 177.266 0.546 RESID 69 (D): CA 52.110 52.110 53.261 -1.151 RESID 69 (D): CB 41.440 41.440 43.906 -2.466 RESID 69 (D): H 8.995 8.995 8.944 0.051 RESID 70 (D): N 116.686 116.686 120.739 -4.053 RESID 70 (D): HA 4.424 4.424 4.519 -0.095 RESID 70 (D): C 177.054 177.054 176.705 0.349 RESID 70 (D): CA 56.381 56.381 56.533 -0.152 RESID 70 (D): CB 40.248 40.248 40.701 -0.453 RESID 70 (D): H 8.369 8.369 8.753 -0.384 RESID 71 (Q): N 117.949 117.949 117.358 0.591 RESID 71 (Q): HA 4.456 4.456 4.472 -0.016 RESID 71 (Q): C 176.273 176.273 176.717 -0.444 RESID 71 (Q): CA 55.367 55.367 55.117 0.250 RESID 71 (Q): CB 29.330 29.330 28.919 0.411 RESID 71 (Q): H 8.274 8.274 7.817 0.457 RESID 72 (G): N 108.369 108.369 107.614 0.755 RESID 72 (G): C 174.145 174.145 173.892 0.253 RESID 72 (G): CA 45.823 45.823 45.394 0.429 RESID 72 (G): H 8.174 8.174 8.066 0.108 RESID 73 (R): N 121.554 121.554 118.741 2.813 RESID 73 (R): HA 4.485 4.485 4.716 -0.231 RESID 73 (R): C 176.855 176.855 175.481 1.374 RESID 73 (R): CA 55.289 55.289 53.658 1.631 RESID 73 (R): CB 30.558 30.558 31.627 -1.069 RESID 73 (R): H 8.462 8.462 7.912 0.550 RESID 74 (E): N 122.784 122.784 121.324 1.460 RESID 74 (E): HA 4.483 4.483 4.065 0.418 RESID 74 (E): C 178.098 178.098 176.721 1.377 RESID 74 (E): CA 57.184 57.184 57.063 0.121 RESID 74 (E): CB 30.777 30.777 30.021 0.756 RESID 74 (E): H 8.703 8.703 8.604 0.099 RESID 75 (T): N 114.563 114.563 114.307 0.256 RESID 75 (T): HA 4.212 4.212 4.415 -0.203 RESID 75 (T): C 175.170 175.170 175.504 -0.334 RESID 75 (T): CA 60.589 60.589 60.809 -0.220 RESID 75 (T): CB 70.952 70.952 70.920 0.032 RESID 75 (T): H 7.717 7.717 8.062 -0.345 RESID 76 (A): N 122.097 122.097 122.859 -0.762 RESID 76 (A): HA 4.038 4.038 4.004 0.034 RESID 76 (A): C 181.906 181.906 179.029 2.877 RESID 76 (A): CA 55.654 55.654 55.104 0.550 RESID 76 (A): CB 17.993 17.993 18.218 -0.225 RESID 76 (A): H 8.734 8.734 8.739 -0.005 RESID 77 (C): N 115.347 115.347 117.000 -1.653 RESID 77 (C): HA 4.480 4.480 4.241 0.239 RESID 77 (C): C 176.299 176.299 176.743 -0.444 RESID 77 (C): CA 57.701 57.701 60.152 -2.451 RESID 77 (C): CB 35.631 35.631 25.691 9.940 RESID 77 (C): H 9.073 9.073 7.993 1.080 RESID 78 (A): N 128.517 128.517 122.911 5.606 RESID 78 (A): HA 3.855 3.855 3.834 0.021 RESID 78 (A): C 178.736 178.736 179.377 -0.641 RESID 78 (A): CA 55.633 55.633 55.254 0.379 RESID 78 (A): CB 19.191 19.191 18.217 0.974 RESID 78 (A): H 7.174 7.174 8.210 -1.036 RESID 79 (K): N 118.706 118.706 115.854 2.852 RESID 79 (K): HA 3.803 3.803 4.223 -0.420 RESID 79 (K): C 179.611 179.611 178.753 0.858 RESID 79 (K): CA 59.725 59.725 58.319 1.406 RESID 79 (K): CB 32.653 32.653 32.137 0.516 RESID 79 (K): H 8.313 8.313 7.768 0.545 RESID 80 (G): N 104.822 104.822 108.925 -4.103 RESID 80 (G): C 176.504 176.504 175.891 0.613 RESID 80 (G): CA 46.839 46.839 46.659 0.180 RESID 80 (G): H 8.175 8.175 7.648 0.527 RESID 81 (I): N 123.697 123.697 123.071 0.626 RESID 81 (I): HA 3.795 3.795 4.150 -0.355 RESID 81 (I): C 177.334 177.334 177.919 -0.585 RESID 81 (I): CA 65.281 65.281 64.934 0.347 RESID 81 (I): CB 38.335 38.335 37.995 0.340 RESID 81 (I): H 7.590 7.590 7.917 -0.327 RESID 82 (R): N 118.161 118.161 119.349 -1.188 RESID 82 (R): HA 3.935 3.935 3.942 -0.007 RESID 82 (R): C 178.662 178.662 178.910 -0.248 RESID 82 (R): CA 59.702 59.702 60.105 -0.403 RESID 82 (R): CB 29.899 29.899 29.888 0.011 RESID 82 (R): H 7.569 7.569 7.988 -0.419 RESID 83 (E): N 115.085 115.085 118.576 -3.491 RESID 83 (E): HA 4.031 4.031 3.999 0.032 RESID 83 (E): C 178.224 178.224 178.626 -0.402 RESID 83 (E): CA 58.304 58.304 59.209 -0.905 RESID 83 (E): CB 30.031 30.031 29.052 0.979 RESID 83 (E): H 7.786 7.786 8.481 -0.695 RESID 84 (K): N 119.183 119.183 120.122 -0.939 RESID 84 (K): HA 3.830 3.830 4.103 -0.273 RESID 84 (K): C 177.933 177.933 178.686 -0.753 RESID 84 (K): CA 59.043 59.043 58.075 0.968 RESID 84 (K): CB 33.650 33.650 32.712 0.938 RESID 84 (K): H 7.968 7.968 7.477 0.491 RESID 85 (Y): N 113.663 113.663 118.190 -4.527 RESID 85 (Y): HA 4.703 4.703 4.490 0.213 RESID 85 (Y): C 174.729 174.729 175.124 -0.395 RESID 85 (Y): CA 57.202 57.202 57.920 -0.718 RESID 85 (Y): CB 37.902 37.902 36.537 1.365 RESID 85 (Y): H 7.562 7.562 8.064 -0.502 RESID 86 (K): N 121.862 121.862 122.615 -0.753 RESID 86 (K): HA 4.512 4.512 4.398 0.114 RESID 86 (K): CA 54.942 54.942 55.287 -0.345 RESID 86 (K): CB 32.102 32.102 32.497 -0.395 RESID 86 (K): H 7.222 7.222 7.330 -0.108 RESID 87 (P): HA 4.323 4.323 4.258 0.065 RESID 87 (P): C 176.576 176.576 176.385 0.191 RESID 87 (P): CA 63.020 63.020 64.946 -1.926 RESID 87 (P): CB 32.240 32.240 32.203 0.037 RESID 88 (A): N 125.029 125.029 121.916 3.113 RESID 88 (A): HA 4.254 4.254 4.523 -0.269 RESID 88 (A): C 177.301 177.301 175.808 1.493 RESID 88 (A): CA 52.281 52.281 52.140 0.141 RESID 88 (A): CB 19.202 19.202 19.185 0.017 RESID 88 (A): H 8.329 8.329 8.034 0.295 RESID 89 (V): N 121.843 121.843 120.029 1.814 RESID 89 (V): HA 3.944 3.944 4.541 -0.597 RESID 89 (V): C 174.791 174.791 174.421 0.370 RESID 89 (V): CA 61.981 61.981 61.167 0.814 RESID 89 (V): CB 33.485 33.485 33.856 -0.371 RESID 89 (V): H 8.075 8.075 7.959 0.116 RESID 90 (V): N 125.399 125.399 122.242 3.157 RESID 90 (V): HA 4.138 4.138 4.490 -0.352 RESID 90 (V): C 174.340 174.340 174.310 0.030 RESID 90 (V): CA 61.162 61.162 62.163 -1.001 RESID 90 (V): CB 33.866 33.866 32.445 1.421 RESID 90 (V): H 8.229 8.229 8.374 -0.145 RESID 91 (Y): N 124.848 124.848 125.709 -0.861 RESID 91 (Y): HA 4.771 4.771 4.703 0.068 RESID 91 (Y): C 176.658 176.658 175.350 1.308 RESID 91 (Y): CA 58.084 58.084 57.178 0.906 RESID 91 (Y): CB 41.535 41.535 42.321 -0.786 RESID 91 (Y): H 9.145 9.145 8.459 0.686 RESID 92 (G): N 106.185 106.185 106.718 -0.533 RESID 92 (G): C 175.681 175.681 174.420 1.261 RESID 92 (G): CA 43.975 43.975 43.545 0.430 RESID 92 (G): H 8.730 8.730 9.075 -0.345 RESID 93 (Y): N 121.815 121.815 118.344 3.471 RESID 93 (Y): HA 3.975 3.975 4.347 -0.372 RESID 93 (Y): C 176.035 176.035 175.900 0.135 RESID 93 (Y): CA 61.046 61.046 59.161 1.885 RESID 93 (Y): CB 38.425 38.425 38.248 0.177 RESID 93 (Y): H 8.711 8.711 8.344 0.367 RESID 94 (D): N 115.507 115.507 119.092 -3.585 RESID 94 (D): HA 4.288 4.288 4.402 -0.114 RESID 94 (D): C 177.063 177.063 176.884 0.179 RESID 94 (D): CA 53.011 53.011 52.812 0.199 RESID 94 (D): CB 40.167 40.167 40.192 -0.025 RESID 94 (D): H 8.010 8.010 7.465 0.545 RESID 95 (G): N 107.196 107.196 108.916 -1.720 RESID 95 (G): C 173.936 173.936 173.828 0.108 RESID 95 (G): CA 45.392 45.392 45.661 -0.269 RESID 95 (G): H 7.986 7.986 7.718 0.268 RESID 96 (K): N 121.258 121.258 117.575 3.683 RESID 96 (K): HA 4.784 4.784 4.884 -0.100 RESID 96 (K): CA 54.114 54.114 53.300 0.814 RESID 96 (K): CB 31.762 31.762 33.547 -1.784 RESID 96 (K): H 7.877 7.877 7.332 0.545 RESID 97 (P): C 177.170 177.170 175.711 1.459 RESID 97 (P): CA 63.137 63.137 63.418 -0.281 RESID 97 (P): CB 32.240 32.240 31.051 1.189 RESID 98 (L): N 123.503 123.503 126.349 -2.846 RESID 98 (L): HA 4.360 4.360 4.577 -0.217 RESID 98 (L): C 176.354 176.354 175.295 1.059 RESID 98 (L): CA 53.927 53.927 54.546 -0.619 RESID 98 (L): CB 42.272 42.272 45.866 -3.594 RESID 98 (L): H 8.850 8.850 8.100 0.750 RESID 99 (D): N 122.212 122.212 127.223 -5.011 RESID 99 (D): HA 4.597 4.597 4.728 -0.131 RESID 99 (D): C 175.819 175.819 176.326 -0.507 RESID 99 (D): CA 53.856 53.856 55.075 -1.219 RESID 99 (D): CB 40.989 40.989 41.659 -0.670 RESID 99 (D): H 8.517 8.517 8.550 -0.033 RESID 100 (L): N 125.874 125.874 117.849 8.025 RESID 100 (L): HA 4.366 4.366 3.991 0.375 RESID 100 (L): C 178.426 178.426 177.743 0.683 RESID 100 (L): CA 53.631 53.631 55.291 -1.660 RESID 100 (L): CB 40.676 40.676 40.015 0.661 RESID 100 (L): H 8.281 8.281 8.729 -0.448 RESID 101 (G): N 110.604 110.604 108.080 2.524 RESID 101 (G): C 176.936 176.936 175.414 1.522 RESID 101 (G): CA 47.827 47.827 47.344 0.482 RESID 101 (G): H 8.914 8.914 7.948 0.966 RESID 102 (F): N 117.639 117.639 116.331 1.308 RESID 102 (F): HA 4.381 4.381 4.808 -0.427 RESID 102 (F): C 177.878 177.878 175.242 2.636 RESID 102 (F): CA 59.139 59.139 56.927 2.212 RESID 102 (F): CB 36.935 36.935 37.721 -0.786 RESID 102 (F): H 7.992 7.992 7.858 0.134 RESID 103 (C): N 121.136 121.136 118.130 3.006 RESID 103 (C): HA 4.385 4.385 5.082 -0.697 RESID 103 (C): C 172.780 172.780 176.826 -4.046 RESID 103 (C): CA 53.696 53.696 58.178 -4.482 RESID 103 (C): CB 34.237 34.237 28.902 5.335 RESID 103 (C): H 7.362 7.362 8.261 -0.899 RESID 104 (T): N 114.773 114.773 117.805 -3.032 RESID 104 (T): HA 3.984 3.984 4.062 -0.078 RESID 104 (T): C 176.624 176.624 175.938 0.686 RESID 104 (T): CA 65.180 65.180 65.283 -0.103 RESID 104 (T): CB 69.062 69.062 68.540 0.522 RESID 104 (T): H 7.864 7.864 8.507 -0.643 RESID 105 (L): N 119.785 119.785 115.388 4.397 RESID 105 (L): HA 4.331 4.331 4.504 -0.173 RESID 105 (L): C 177.208 177.208 176.248 0.960 RESID 105 (L): CA 55.453 55.453 54.693 0.760 RESID 105 (L): CB 41.293 41.293 39.917 1.376 RESID 105 (L): H 7.238 7.238 7.911 -0.673 RESID 106 (A): N 119.309 119.309 123.644 -4.335 RESID 106 (A): HA 4.527 4.527 4.564 -0.037 RESID 106 (A): C 178.769 178.769 177.312 1.457 RESID 106 (A): CA 52.049 52.049 51.603 0.446 RESID 106 (A): CB 18.820 18.820 20.431 -1.611 RESID 106 (A): H 7.432 7.432 7.695 -0.263 RESID 107 (G): N 109.793 109.793 106.607 3.186 RESID 107 (G): CA 47.119 47.119 44.040 3.079 RESID 107 (G): H 7.918 7.918 8.131 -0.213 RESID 108 (I): HA 4.266 4.266 3.836 0.430 RESID 108 (I): CA 63.263 63.263 63.775 -0.512 RESID 108 (I): CB 38.261 38.261 38.312 -0.051 RESID 109 (R): HA 4.755 4.755 4.033 0.722 RESID 109 (R): C 181.344 181.344 177.703 3.641 RESID 109 (R): CA 55.939 55.939 58.361 -2.422 RESID 109 (R): CB 30.283 30.283 29.112 1.171 RESID 110 (E): N 122.944 122.944 120.877 2.067 RESID 110 (E): HA 3.617 3.617 4.199 -0.582 RESID 110 (E): C 177.797 177.797 178.371 -0.574 RESID 110 (E): CA 60.728 60.728 59.107 1.621 RESID 110 (E): CB 28.871 28.871 29.072 -0.201 RESID 110 (E): H 8.003 8.003 8.230 -0.227 RESID 111 (V): N 117.101 117.101 120.273 -3.172 RESID 111 (V): HA 3.511 3.511 3.639 -0.128 RESID 111 (V): C 177.710 177.710 177.973 -0.263 RESID 111 (V): CA 66.430 66.430 66.338 0.092 RESID 111 (V): CB 31.213 31.213 31.444 -0.231 RESID 111 (V): H 8.106 8.106 7.911 0.195 RESID 112 (D): N 122.242 122.242 119.113 3.129 RESID 112 (D): HA 4.304 4.304 4.384 -0.080 RESID 112 (D): C 176.912 176.912 177.852 -0.940 RESID 112 (D): CA 57.417 57.417 57.579 -0.162 RESID 112 (D): CB 40.476 40.476 40.948 -0.472 RESID 112 (D): H 7.401 7.401 7.906 -0.505 RESID 113 (C): N 120.819 120.819 119.268 1.551 RESID 113 (C): HA 3.309 3.309 4.112 -0.803 RESID 113 (C): C 175.270 175.270 176.576 -1.306 RESID 113 (C): CA 59.759 59.759 61.617 -1.858 RESID 113 (C): CB 33.835 33.835 26.647 7.188 RESID 113 (C): H 7.785 7.785 8.234 -0.449 RESID 114 (R): N 118.654 118.654 119.773 -1.119 RESID 114 (R): HA 3.641 3.641 4.054 -0.413 RESID 114 (R): C 179.018 179.018 178.031 0.987 RESID 114 (R): CA 60.193 60.193 59.236 0.957 RESID 114 (R): CB 29.713 29.713 30.101 -0.388 RESID 114 (R): H 8.142 8.142 7.703 0.439 RESID 115 (K): N 120.964 120.964 117.213 3.751 RESID 115 (K): HA 4.030 4.030 4.175 -0.145 RESID 115 (K): C 180.092 180.092 178.814 1.278 RESID 115 (K): CA 59.568 59.568 58.832 0.736 RESID 115 (K): CB 32.221 32.221 32.461 -0.240 RESID 115 (K): H 7.936 7.936 7.666 0.270 RESID 116 (D): N 121.690 121.690 119.278 2.412 RESID 116 (D): HA 4.513 4.513 4.615 -0.102 RESID 116 (D): C 179.419 179.419 177.748 1.671 RESID 116 (D): CA 57.237 57.237 56.635 0.602 RESID 116 (D): CB 40.648 40.648 40.816 -0.168 RESID 116 (D): H 8.558 8.558 7.565 0.993 RESID 117 (A): N 122.784 122.784 123.509 -0.725 RESID 117 (A): HA 4.023 4.023 4.039 -0.016 RESID 117 (A): C 178.789 178.789 179.306 -0.517 RESID 117 (A): CA 55.051 55.051 55.214 -0.163 RESID 117 (A): CB 19.175 19.175 18.385 0.790 RESID 117 (A): H 8.703 8.703 7.689 1.014 RESID 118 (Q): N 115.510 115.510 117.275 -1.765 RESID 118 (Q): HA 3.944 3.944 4.108 -0.164 RESID 118 (Q): C 178.745 178.745 178.178 0.567 RESID 118 (Q): CA 58.482 58.482 58.222 0.260 RESID 118 (Q): CB 28.397 28.397 28.228 0.169 RESID 118 (Q): H 7.664 7.664 8.631 -0.967 RESID 119 (T): N 110.110 110.110 115.110 -5.000 RESID 119 (T): HA 4.237 4.237 4.140 0.097 RESID 119 (T): C 175.861 175.861 174.847 1.014 RESID 119 (T): CA 64.604 64.604 65.171 -0.567 RESID 119 (T): CB 69.716 69.716 68.926 0.790 RESID 119 (T): H 7.726 7.726 7.613 0.113 RESID 120 (C): N 118.523 118.523 120.364 -1.841 RESID 120 (C): HA 4.733 4.733 4.655 0.078 RESID 120 (C): C 175.165 175.165 175.943 -0.778 RESID 120 (C): CA 52.973 52.973 57.541 -4.568 RESID 120 (C): CB 36.731 36.731 25.559 11.172 RESID 120 (C): H 7.756 7.756 7.986 -0.230 RESID 121 (D): N 119.081 119.081 124.767 -5.686 RESID 121 (D): HA 4.678 4.678 4.408 0.270 RESID 121 (D): CA 56.224 56.224 56.889 -0.665 RESID 121 (D): CB 42.731 42.731 40.789 1.942 RESID 121 (D): H 7.354 7.354 8.229 -0.875 RESID 122 (K): HA 3.575 3.575 4.454 -0.879 RESID 122 (K): C 175.510 175.510 177.514 -2.004 RESID 122 (K): CA 57.839 57.839 57.199 0.640 RESID 122 (K): CB 30.750 30.750 34.311 -3.561 RESID 123 (K): N 119.980 119.980 117.606 2.374 RESID 123 (K): HA 4.294 4.294 4.437 -0.143 RESID 123 (K): C 176.968 176.968 177.793 -0.825 RESID 123 (K): CA 55.904 55.904 56.324 -0.420 RESID 123 (K): CB 33.232 33.232 33.021 0.211 RESID 123 (K): H 7.799 7.799 8.122 -0.323 RESID 124 (Y): N 122.378 122.378 119.647 2.731 RESID 124 (Y): HA 3.895 3.895 4.154 -0.259 RESID 124 (Y): C 177.126 177.126 178.154 -1.028 RESID 124 (Y): CA 60.211 60.211 61.180 -0.969 RESID 124 (Y): CB 38.271 38.271 37.985 0.286 RESID 124 (Y): H 8.536 8.536 8.044 0.492 RESID 125 (E): N 118.610 118.610 116.258 2.352 RESID 125 (E): HA 4.268 4.268 4.481 -0.213 RESID 125 (E): C 177.387 177.387 178.180 -0.793 RESID 125 (E): CA 55.759 55.759 56.843 -1.085 RESID 125 (E): CB 27.321 27.321 29.206 -1.885 RESID 125 (E): H 8.385 8.385 8.570 -0.185 RESID 126 (S): N 115.949 115.949 117.487 -1.538 RESID 126 (S): HA 3.959 3.959 4.250 -0.291 RESID 126 (S): C 176.047 176.047 176.299 -0.252 RESID 126 (S): CA 62.439 62.439 62.509 -0.070 RESID 126 (S): CB 63.299 63.299 63.099 0.200 RESID 126 (S): H 7.823 7.823 7.842 -0.019 RESID 127 (D): N 120.920 120.920 120.602 0.318 RESID 127 (D): HA 4.407 4.407 4.299 0.108 RESID 127 (D): C 178.234 178.234 178.099 0.135 RESID 127 (D): CA 57.411 57.411 58.121 -0.710 RESID 127 (D): CB 39.716 39.716 40.448 -0.732 RESID 127 (D): H 8.683 8.683 7.742 0.941 RESID 128 (K): N 121.753 121.753 119.059 2.694 RESID 128 (K): HA 4.004 4.004 4.207 -0.203 RESID 128 (K): C 179.395 179.395 178.722 0.673 RESID 128 (K): CA 59.471 59.471 58.400 1.071 RESID 128 (K): CB 32.401 32.401 31.878 0.523 RESID 128 (K): H 7.771 7.771 7.995 -0.224 RESID 129 (C): N 120.109 120.109 120.598 -0.489 RESID 129 (C): HA 4.194 4.194 4.223 -0.029 RESID 129 (C): C 176.779 176.779 176.623 0.156 RESID 129 (C): CA 59.790 59.790 62.100 -2.310 RESID 129 (C): CB 36.879 36.879 25.824 11.055 RESID 129 (C): H 7.973 7.973 8.647 -0.674 RESID 130 (L): N 121.804 121.804 121.851 -0.047 RESID 130 (L): HA 4.090 4.090 4.005 0.085 RESID 130 (L): C 179.373 179.373 178.597 0.776 RESID 130 (L): CA 57.368 57.368 58.282 -0.914 RESID 130 (L): CB 42.098 42.098 41.944 0.153 RESID 130 (L): H 8.666 8.666 8.639 0.027 RESID 131 (N): N 118.535 118.535 116.907 1.628 RESID 131 (N): HA 4.238 4.238 4.427 -0.189 RESID 131 (N): C 177.830 177.830 177.545 0.285 RESID 131 (N): CA 56.256 56.256 55.959 0.297 RESID 131 (N): CB 37.817 37.817 37.814 0.003 RESID 131 (N): H 8.438 8.438 7.825 0.613 RESID 132 (A): N 121.485 121.485 123.648 -2.163 RESID 132 (A): HA 4.219 4.219 4.198 0.021 RESID 132 (A): C 180.726 180.726 179.515 1.211 RESID 132 (A): CA 54.963 54.963 54.711 0.252 RESID 132 (A): CB 17.821 17.821 18.815 -0.994 RESID 132 (A): H 7.541 7.541 7.081 0.460 RESID 133 (I): N 120.979 120.979 118.514 2.465 RESID 133 (I): HA 3.931 3.931 3.612 0.319 RESID 133 (I): C 178.114 178.114 178.444 -0.330 RESID 133 (I): CA 63.353 63.353 63.900 -0.547 RESID 133 (I): CB 36.454 36.454 36.628 -0.174 RESID 133 (I): H 7.551 7.551 8.728 -1.177 RESID 134 (K): N 121.415 121.415 118.334 3.081 RESID 134 (K): HA 3.588 3.588 4.184 -0.596 RESID 134 (K): C 179.561 179.561 179.186 0.375 RESID 134 (K): CA 60.108 60.108 59.472 0.636 RESID 134 (K): CB 32.161 32.161 32.270 -0.109 RESID 134 (K): H 8.414 8.414 7.793 0.621 RESID 135 (E): N 116.099 116.099 119.314 -3.215 RESID 135 (E): HA 3.929 3.929 4.205 -0.276 RESID 135 (E): C 178.239 178.239 179.052 -0.813 RESID 135 (E): CA 58.646 58.646 58.561 0.085 RESID 135 (E): CB 29.638 29.638 28.981 0.657 RESID 135 (E): H 7.473 7.473 7.930 -0.457 RESID 136 (K): N 119.805 119.805 120.473 -0.668 RESID 136 (K): HA 3.906 3.906 3.977 -0.071 RESID 136 (K): C 177.600 177.600 177.763 -0.163 RESID 136 (K): CA 58.749 58.749 58.011 0.738 RESID 136 (K): CB 33.238 33.238 31.971 1.267 RESID 136 (K): H 7.540 7.540 8.193 -0.652 RESID 137 (Y): N 114.768 114.768 117.599 -2.831 RESID 137 (Y): HA 4.523 4.523 4.629 -0.106 RESID 137 (Y): C 174.690 174.690 174.921 -0.231 RESID 137 (Y): CA 58.359 58.359 56.133 2.225 RESID 137 (Y): CB 38.328 38.328 38.005 0.323 RESID 137 (Y): H 7.488 7.488 7.476 0.012 RESID 138 (K): N 123.694 123.694 121.827 1.867 RESID 138 (K): HA 4.501 4.501 4.604 -0.103 RESID 138 (K): CA 55.282 55.282 54.309 0.973 RESID 138 (K): CB 32.124 32.124 31.992 0.132 RESID 138 (K): H 7.217 7.217 7.507 -0.290 RESID 139 (P): HA 4.452 4.452 4.397 0.055 RESID 139 (P): C 176.974 176.974 176.572 0.402 RESID 139 (P): CA 63.189 63.189 63.295 -0.106 RESID 139 (P): CB 32.251 32.251 30.776 1.475 RESID 140 (V): N 121.098 121.098 119.795 1.303 RESID 140 (V): HA 4.102 4.102 4.227 -0.125 RESID 140 (V): C 176.207 176.207 176.149 0.058 RESID 140 (V): CA 62.356 62.356 62.299 0.057 RESID 140 (V): CB 33.256 33.256 32.113 1.143 RESID 140 (V): H 8.272 8.272 7.965 0.307 RESID 141 (V): N 124.167 124.167 121.868 2.299 RESID 141 (V): HA 4.122 4.122 4.303 -0.181 RESID 141 (V): C 175.415 175.415 175.057 0.358 RESID 141 (V): CA 61.731 61.731 61.797 -0.066 RESID 141 (V): CB 33.145 33.145 33.755 -0.611 RESID 141 (V): H 8.142 8.142 7.571 0.571 RESID 142 (D): N 126.737 126.737 127.761 -1.024 RESID 142 (D): HA 4.812 4.812 4.899 -0.087 RESID 142 (D): CA 52.217 52.217 51.595 0.622 RESID 142 (D): CB 41.368 41.368 40.737 0.631 RESID 142 (D): H 8.419 8.419 8.250 0.169 RESID 143 (P): HA 4.411 4.411 4.448 -0.037 RESID 143 (P): C 176.662 176.662 175.967 0.695 RESID 143 (P): CA 63.247 63.247 62.332 0.915 RESID 143 (P): CB 32.310 32.310 32.306 0.005 RESID 144 (N): N 119.287 119.287 118.016 1.271 RESID 144 (N): HA 4.947 4.947 4.799 0.148 RESID 144 (N): CA 51.633 51.633 52.273 -0.640 RESID 144 (N): CB 38.859 38.859 38.201 0.658 RESID 144 (N): H 8.432 8.432 8.411 0.021 RESID 145 (P): HA 4.680 4.680 4.566 0.114 RESID 145 (P): CA 61.640 61.640 62.502 -0.862 RESID 145 (P): CB 30.918 30.918 31.474 -0.557 RESID 146 (P): HA 4.377 4.377 4.929 -0.552 RESID 146 (P): C 175.876 175.876 176.137 -0.261 RESID 146 (P): CA 63.174 63.174 62.423 0.751 RESID 146 (P): CB 31.939 31.939 32.594 -0.655 N HA C CA CB H RESID 28 (V): -0.589 0.011 -0.006 0.240 2.048 0.293 RESID 29 (F): 3.519 0.075 -1.809 -0.462 -0.342 0.748 RESID 30 (D): 2.539 0.016 ----- -0.382 -0.134 -0.164 RESID 31 (P): ----- -0.178 ----- -0.476 -0.942 ----- RESID 32 (P): ----- -0.060 -0.002 0.320 -0.333 ----- RESID 33 (T): -2.549 -0.182 0.274 -0.176 0.361 -0.267 RESID 34 (Q): -2.155 0.086 0.703 -1.173 1.254 -0.462 RESID 35 (Y): -1.111 -0.320 2.440 1.607 -1.305 0.522 RESID 36 (G): 1.782 ----- 1.960 -0.232 ----- 0.214 RESID 37 (Y): 0.296 -0.323 0.574 0.191 -1.270 -0.076 RESID 38 (D): 1.847 -0.377 0.368 0.794 -0.429 -0.484 RESID 39 (G): -2.716 ----- 0.115 0.473 ----- -0.548 RESID 40 (K): -2.210 -0.264 ----- 0.186 0.238 -0.422 RESID 41 (P): ----- 0.185 -0.003 -1.539 0.094 ----- RESID 42 (L): 4.073 -0.314 0.174 0.978 -1.207 1.061 RESID 43 (D): 0.237 -0.239 -0.619 0.003 -1.668 -0.382 RESID 44 (A): -2.644 -0.113 0.690 0.613 -0.418 -0.021 RESID 45 (S): 0.919 -0.011 0.944 0.481 -0.225 0.313 RESID 46 (F): 3.499 -0.110 -0.444 -0.601 0.491 0.287 RESID 47 (C): -2.849 0.022 0.026 -6.805 10.712 -1.014 RESID 48 (R): 0.498 0.052 0.478 -0.264 -0.033 0.093 RESID 49 (T): -5.358 0.124 0.148 -1.345 0.460 -0.174 RESID 50 (A): 0.590 -0.006 0.748 -0.486 -1.425 -0.082 RESID 51 (G): 3.500 ----- ----- 1.014 ----- 0.594 RESID 52 (S): ----- 0.150 0.307 -0.319 -0.366 ----- RESID 53 (R): 1.442 0.130 -1.202 0.196 0.082 -0.084 RESID 54 (E): -0.172 -0.532 -0.122 0.984 -0.753 -0.356 RESID 55 (K): 0.773 -0.189 0.301 1.021 -0.444 0.266 RESID 56 (D): 2.932 -0.251 -0.542 0.430 -0.698 -0.479 RESID 57 (C): 0.660 -0.373 -0.599 -0.973 7.782 -0.141 RESID 58 (R): 1.259 -0.249 1.528 1.015 0.406 0.057 RESID 59 (K): 1.821 -0.114 0.912 1.035 0.155 0.268 RESID 60 (D): 2.305 -0.045 1.174 0.673 -0.688 0.452 RESID 61 (V): 1.958 -0.178 1.039 1.857 -0.083 0.620 RESID 62 (Q): 2.380 -0.166 0.253 0.489 -0.424 0.243 RESID 63 (A): -1.512 -0.045 -0.190 0.619 -0.192 -0.061 RESID 64 (C): 0.998 0.361 -3.348 -7.320 5.793 -0.250 RESID 65 (D): -2.003 -0.146 0.009 -0.256 -0.094 -0.691 RESID 66 (K): -0.768 -0.128 -0.223 -0.345 -1.795 -0.539 RESID 67 (K): 3.530 -0.443 -0.526 1.762 0.994 -0.022 RESID 68 (Y): -1.924 0.395 0.922 -1.282 0.325 -0.201 RESID 69 (D): -0.885 -0.096 0.546 -1.151 -2.466 0.051 RESID 70 (D): -4.053 -0.095 0.349 -0.152 -0.453 -0.384 RESID 71 (Q): 0.591 -0.016 -0.444 0.250 0.411 0.457 RESID 72 (G): 0.755 ----- 0.253 0.429 ----- 0.108 RESID 73 (R): 2.813 -0.231 1.374 1.631 -1.069 0.550 RESID 74 (E): 1.460 0.418 1.377 0.121 0.756 0.099 RESID 75 (T): 0.256 -0.203 -0.334 -0.220 0.032 -0.345 RESID 76 (A): -0.762 0.034 2.877 0.550 -0.225 -0.005 RESID 77 (C): -1.653 0.239 -0.444 -2.451 9.940 1.080 RESID 78 (A): 5.606 0.021 -0.641 0.379 0.974 -1.036 RESID 79 (K): 2.852 -0.420 0.858 1.406 0.516 0.545 RESID 80 (G): -4.103 ----- 0.613 0.180 ----- 0.527 RESID 81 (I): 0.626 -0.355 -0.585 0.347 0.340 -0.327 RESID 82 (R): -1.188 -0.007 -0.248 -0.403 0.011 -0.419 RESID 83 (E): -3.491 0.032 -0.402 -0.905 0.979 -0.695 RESID 84 (K): -0.939 -0.273 -0.753 0.968 0.938 0.491 RESID 85 (Y): -4.527 0.213 -0.395 -0.718 1.365 -0.502 RESID 86 (K): -0.753 0.114 ----- -0.345 -0.395 -0.108 RESID 87 (P): ----- 0.065 0.191 -1.926 0.037 ----- RESID 88 (A): 3.113 -0.269 1.493 0.141 0.017 0.295 RESID 89 (V): 1.814 -0.597 0.370 0.814 -0.371 0.116 RESID 90 (V): 3.157 -0.352 0.030 -1.001 1.421 -0.145 RESID 91 (Y): -0.861 0.068 1.308 0.906 -0.786 0.686 RESID 92 (G): -0.533 ----- 1.261 0.430 ----- -0.345 RESID 93 (Y): 3.471 -0.372 0.135 1.885 0.177 0.367 RESID 94 (D): -3.585 -0.114 0.179 0.199 -0.025 0.545 RESID 95 (G): -1.720 ----- 0.108 -0.269 ----- 0.268 RESID 96 (K): 3.683 -0.100 ----- 0.814 -1.784 0.545 RESID 97 (P): ----- ----- 1.459 -0.281 1.189 ----- RESID 98 (L): -2.846 -0.217 1.059 -0.619 -3.594 0.750 RESID 99 (D): -5.011 -0.131 -0.507 -1.219 -0.670 -0.033 RESID 100 (L): 8.025 0.375 0.683 -1.660 0.661 -0.448 RESID 101 (G): 2.524 ----- 1.522 0.482 ----- 0.966 RESID 102 (F): 1.308 -0.427 2.636 2.212 -0.786 0.134 RESID 103 (C): 3.006 -0.697 -4.046 -4.482 5.335 -0.899 RESID 104 (T): -3.032 -0.078 0.686 -0.103 0.522 -0.643 RESID 105 (L): 4.397 -0.173 0.960 0.760 1.376 -0.673 RESID 106 (A): -4.335 -0.037 1.457 0.446 -1.611 -0.263 RESID 107 (G): 3.186 ----- ----- 3.079 ----- -0.213 RESID 108 (I): ----- 0.430 ----- -0.512 -0.051 ----- RESID 109 (R): ----- 0.722 3.641 -2.422 1.171 ----- RESID 110 (E): 2.067 -0.582 -0.574 1.621 -0.201 -0.227 RESID 111 (V): -3.172 -0.128 -0.263 0.092 -0.231 0.195 RESID 112 (D): 3.129 -0.080 -0.940 -0.162 -0.472 -0.505 RESID 113 (C): 1.551 -0.803 -1.306 -1.858 7.188 -0.449 RESID 114 (R): -1.119 -0.413 0.987 0.957 -0.388 0.439 RESID 115 (K): 3.751 -0.145 1.278 0.736 -0.240 0.270 RESID 116 (D): 2.412 -0.102 1.671 0.602 -0.168 0.993 RESID 117 (A): -0.725 -0.016 -0.517 -0.163 0.790 1.014 RESID 118 (Q): -1.765 -0.164 0.567 0.260 0.169 -0.967 RESID 119 (T): -5.000 0.097 1.014 -0.567 0.790 0.113 RESID 120 (C): -1.841 0.078 -0.778 -4.568 11.172 -0.230 RESID 121 (D): -5.686 0.270 ----- -0.665 1.942 -0.875 RESID 122 (K): ----- -0.879 -2.004 0.640 -3.561 ----- RESID 123 (K): 2.374 -0.143 -0.825 -0.420 0.211 -0.323 RESID 124 (Y): 2.731 -0.259 -1.028 -0.969 0.286 0.492 RESID 125 (E): 2.352 -0.213 -0.793 -1.085 -1.885 -0.185 RESID 126 (S): -1.538 -0.291 -0.252 -0.070 0.200 -0.019 RESID 127 (D): 0.318 0.108 0.135 -0.710 -0.732 0.941 RESID 128 (K): 2.694 -0.203 0.673 1.071 0.523 -0.224 RESID 129 (C): -0.489 -0.029 0.156 -2.310 11.055 -0.674 RESID 130 (L): -0.047 0.085 0.776 -0.914 0.153 0.027 RESID 131 (N): 1.628 -0.189 0.285 0.297 0.003 0.613 RESID 132 (A): -2.163 0.021 1.211 0.252 -0.994 0.460 RESID 133 (I): 2.465 0.319 -0.330 -0.547 -0.174 -1.177 RESID 134 (K): 3.081 -0.596 0.375 0.636 -0.109 0.621 RESID 135 (E): -3.215 -0.276 -0.813 0.085 0.657 -0.457 RESID 136 (K): -0.668 -0.071 -0.163 0.738 1.267 -0.652 RESID 137 (Y): -2.831 -0.106 -0.231 2.225 0.323 0.012 RESID 138 (K): 1.867 -0.103 ----- 0.973 0.132 -0.290 RESID 139 (P): ----- 0.055 0.402 -0.106 1.475 ----- RESID 140 (V): 1.303 -0.125 0.058 0.057 1.143 0.307 RESID 141 (V): 2.299 -0.181 0.358 -0.066 -0.611 0.571 RESID 142 (D): -1.024 -0.087 ----- 0.622 0.631 0.169 RESID 143 (P): ----- -0.037 0.695 0.915 0.005 ----- RESID 144 (N): 1.271 0.148 ----- -0.640 0.658 0.021 RESID 145 (P): ----- 0.114 ----- -0.862 -0.557 ----- RESID 146 (P): ----- -0.552 -0.261 0.751 -0.655 ----- DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 107 Average Difference: -0.257 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 128 Average Difference: 0.066 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 107 Average Difference: -0.236 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 120 Average Difference: 0.108 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 2.568 ppm Count: 111 Average Difference: -0.539 +/- 2.522 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 107 Average Difference: -0.005 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 121.045 -0.004 RESID 27 (D): HA 4.638 4.638 4.930 -0.292 RESID 27 (D): C 175.878 175.878 174.839 1.039 RESID 27 (D): CA 54.382 54.382 54.465 -0.083 RESID 27 (D): CB 41.729 41.729 42.805 -1.076 RESID 27 (D): H 8.639 8.639 8.449 0.190 RESID 28 (V): N 119.901 119.901 122.550 -2.649 RESID 28 (V): HA 4.033 4.033 4.039 -0.006 RESID 28 (V): C 175.521 175.521 174.284 1.237 RESID 28 (V): CA 62.216 62.216 62.368 -0.152 RESID 28 (V): CB 33.003 33.003 32.679 0.323 RESID 28 (V): H 8.113 8.113 8.214 -0.101 RESID 29 (F): N 123.707 123.707 118.106 5.601 RESID 29 (F): HA 4.656 4.656 4.262 0.394 RESID 29 (F): C 174.874 174.874 174.378 0.496 RESID 29 (F): CA 57.159 57.159 57.505 -0.346 RESID 29 (F): CB 39.795 39.795 37.953 1.843 RESID 29 (F): H 8.255 8.255 8.002 0.253 RESID 30 (D): N 124.203 124.203 125.019 -0.816 RESID 30 (D): HA 4.838 4.838 4.597 0.241 RESID 30 (D): CA 52.385 52.385 53.229 -0.844 RESID 30 (D): CB 40.801 40.801 41.238 -0.437 RESID 30 (D): H 8.226 8.226 8.376 -0.150 RESID 31 (P): HA 4.537 4.537 4.695 -0.158 RESID 31 (P): CA 61.664 61.664 61.708 -0.043 RESID 31 (P): CB 30.826 30.826 31.219 -0.393 RESID 32 (P): HA 4.426 4.426 4.419 0.007 RESID 32 (P): C 177.226 177.226 176.273 0.953 RESID 32 (P): CA 63.169 63.169 63.596 -0.427 RESID 32 (P): CB 31.948 31.948 31.246 0.702 RESID 33 (T): N 114.158 114.158 121.079 -6.921 RESID 33 (T): HA 4.195 4.195 4.499 -0.304 RESID 33 (T): C 174.468 174.468 174.149 0.319 RESID 33 (T): CA 62.110 62.110 62.421 -0.311 RESID 33 (T): CB 69.975 69.975 68.149 1.826 RESID 33 (T): H 8.096 8.096 8.407 -0.311 RESID 34 (Q): N 122.411 122.411 124.230 -1.819 RESID 34 (Q): HA 4.263 4.263 4.322 -0.059 RESID 34 (Q): C 175.445 175.445 175.290 0.155 RESID 34 (Q): CA 55.763 55.763 55.403 0.360 RESID 34 (Q): CB 29.691 29.691 29.013 0.678 RESID 34 (Q): H 8.278 8.278 8.002 0.276 RESID 35 (Y): N 121.048 121.048 117.700 3.348 RESID 35 (Y): HA 4.520 4.520 4.279 0.241 RESID 35 (Y): C 176.314 176.314 175.865 0.449 RESID 35 (Y): CA 57.972 57.972 58.597 -0.625 RESID 35 (Y): CB 38.936 38.936 39.344 -0.408 RESID 35 (Y): H 8.227 8.227 7.751 0.476 RESID 36 (G): N 109.711 109.711 104.772 4.939 RESID 36 (G): C 174.128 174.128 173.696 0.432 RESID 36 (G): CA 45.212 45.212 45.736 -0.524 RESID 36 (G): H 8.247 8.247 7.603 0.644 RESID 37 (Y): N 120.302 120.302 118.430 1.872 RESID 37 (Y): HA 4.482 4.482 4.762 -0.280 RESID 37 (Y): C 175.864 175.864 174.750 1.114 RESID 37 (Y): CA 58.541 58.541 57.568 0.973 RESID 37 (Y): CB 38.715 38.715 39.998 -1.283 RESID 37 (Y): H 8.101 8.101 7.464 0.637 RESID 38 (D): N 121.883 121.883 117.701 4.182 RESID 38 (D): HA 4.486 4.486 4.770 -0.284 RESID 38 (D): C 176.538 176.538 176.479 0.059 RESID 38 (D): CA 54.223 54.223 52.953 1.270 RESID 38 (D): CB 40.988 40.988 41.495 -0.506 RESID 38 (D): H 8.266 8.266 6.789 1.477 RESID 39 (G): N 107.705 107.705 106.116 1.589 RESID 39 (G): C 173.822 173.822 173.652 0.170 RESID 39 (G): CA 45.404 45.404 45.852 -0.448 RESID 39 (G): H 7.647 7.647 7.976 -0.329 RESID 40 (K): N 121.621 121.621 118.867 2.754 RESID 40 (K): HA 4.575 4.575 4.400 0.175 RESID 40 (K): CA 54.100 54.100 52.951 1.149 RESID 40 (K): CB 32.510 32.510 33.787 -1.277 RESID 40 (K): H 7.908 7.908 7.011 0.897 RESID 41 (P): HA 4.352 4.352 4.549 -0.197 RESID 41 (P): C 176.806 176.806 176.559 0.247 RESID 41 (P): CA 62.758 62.758 62.091 0.667 RESID 41 (P): CB 32.314 32.314 32.697 -0.383 RESID 42 (L): N 123.488 123.488 117.887 5.601 RESID 42 (L): HA 4.049 4.049 4.511 -0.463 RESID 42 (L): C 174.973 174.973 176.268 -1.295 RESID 42 (L): CA 55.436 55.436 55.873 -0.437 RESID 42 (L): CB 42.093 42.093 42.058 0.035 RESID 42 (L): H 8.499 8.499 8.264 0.235 RESID 43 (D): N 123.354 123.354 122.869 0.485 RESID 43 (D): HA 4.498 4.498 4.788 -0.290 RESID 43 (D): C 175.947 175.947 176.412 -0.465 RESID 43 (D): CA 52.858 52.858 52.825 0.033 RESID 43 (D): CB 42.221 42.221 44.758 -2.537 RESID 43 (D): H 7.789 7.789 8.088 -0.299 RESID 44 (A): N 120.147 120.147 124.666 -4.519 RESID 44 (A): HA 3.986 3.986 4.110 -0.124 RESID 44 (A): C 179.476 179.476 178.085 1.391 RESID 44 (A): CA 55.163 55.163 54.453 0.710 RESID 44 (A): CB 18.387 18.387 18.759 -0.372 RESID 44 (A): H 8.561 8.561 8.663 -0.102 RESID 45 (S): N 115.037 115.037 113.859 1.178 RESID 45 (S): HA 4.151 4.151 4.240 -0.089 RESID 45 (S): C 177.191 177.191 176.577 0.614 RESID 45 (S): CA 61.629 61.629 61.565 0.064 RESID 45 (S): CB 62.804 62.804 63.300 -0.496 RESID 45 (S): H 8.466 8.466 8.580 -0.114 RESID 46 (F): N 125.030 125.030 123.310 1.720 RESID 46 (F): HA 4.231 4.231 4.320 -0.089 RESID 46 (F): C 176.850 176.850 176.524 0.326 RESID 46 (F): CA 60.806 60.806 60.624 0.182 RESID 46 (F): CB 39.881 39.881 39.117 0.764 RESID 46 (F): H 8.034 8.034 7.861 0.173 RESID 47 (C): N 113.943 113.943 116.648 -2.705 RESID 47 (C): HA 4.251 4.251 4.187 0.064 RESID 47 (C): C 176.449 176.449 175.852 0.597 RESID 47 (C): CA 53.600 53.600 59.095 -5.495 RESID 47 (C): CB 36.391 36.391 25.184 11.207 RESID 47 (C): H 7.691 7.691 8.467 -0.776 RESID 48 (R): N 119.958 119.958 120.989 -1.031 RESID 48 (R): HA 4.080 4.080 3.998 0.082 RESID 48 (R): C 177.904 177.904 177.535 0.369 RESID 48 (R): CA 58.907 58.907 58.873 0.034 RESID 48 (R): CB 30.171 30.171 29.545 0.626 RESID 48 (R): H 7.628 7.628 7.386 0.242 RESID 49 (T): N 106.445 106.445 110.631 -4.186 RESID 49 (T): HA 4.385 4.385 4.218 0.167 RESID 49 (T): C 174.758 174.758 175.500 -0.742 RESID 49 (T): CA 61.573 61.573 63.977 -2.404 RESID 49 (T): CB 68.794 68.794 68.696 0.098 RESID 49 (T): H 7.307 7.307 7.369 -0.062 RESID 50 (A): N 122.242 122.242 122.621 -0.379 RESID 50 (A): HA 4.404 4.404 4.112 0.292 RESID 50 (A): C 178.554 178.554 178.427 0.127 RESID 50 (A): CA 52.381 52.381 53.544 -1.163 RESID 50 (A): CB 18.395 18.395 19.068 -0.673 RESID 50 (A): H 7.401 7.401 7.371 0.030 RESID 51 (G): N 110.604 110.604 106.711 3.893 RESID 51 (G): CA 47.022 47.022 46.474 0.548 RESID 51 (G): H 8.285 8.285 7.380 0.905 RESID 52 (S): HA 4.382 4.382 4.197 0.185 RESID 52 (S): C 175.774 175.774 176.178 -0.404 RESID 52 (S): CA 60.803 60.803 60.654 0.149 RESID 52 (S): CB 62.827 62.827 63.169 -0.342 RESID 53 (R): N 119.682 119.682 119.469 0.213 RESID 53 (R): HA 4.880 4.880 4.846 0.034 RESID 53 (R): C 175.796 175.796 176.837 -1.041 RESID 53 (R): CA 55.738 55.738 56.300 -0.562 RESID 53 (R): CB 30.237 30.237 29.775 0.462 RESID 53 (R): H 7.894 7.894 7.887 0.007 RESID 54 (E): N 122.318 122.318 122.438 -0.120 RESID 54 (E): HA 3.595 3.595 3.925 -0.330 RESID 54 (E): C 177.523 177.523 177.209 0.314 RESID 54 (E): CA 61.223 61.223 59.607 1.616 RESID 54 (E): CB 28.937 28.937 29.474 -0.537 RESID 54 (E): H 7.730 7.730 7.848 -0.118 RESID 55 (K): N 118.377 118.377 119.130 -0.753 RESID 55 (K): HA 3.828 3.828 3.981 -0.153 RESID 55 (K): C 179.205 179.205 178.542 0.663 RESID 55 (K): CA 60.427 60.427 59.492 0.935 RESID 55 (K): CB 31.601 31.601 32.284 -0.683 RESID 55 (K): H 8.659 8.659 7.566 1.093 RESID 56 (D): N 121.614 121.614 119.012 2.602 RESID 56 (D): HA 4.311 4.311 4.580 -0.269 RESID 56 (D): C 177.393 177.393 177.697 -0.304 RESID 56 (D): CA 57.316 57.316 57.632 -0.316 RESID 56 (D): CB 40.423 40.423 41.232 -0.809 RESID 56 (D): H 7.646 7.646 7.817 -0.171 RESID 57 (C): N 120.345 120.345 120.220 0.125 RESID 57 (C): HA 3.601 3.601 3.423 0.178 RESID 57 (C): C 175.772 175.772 176.161 -0.389 RESID 57 (C): CA 60.197 60.197 61.656 -1.459 RESID 57 (C): CB 33.966 33.966 26.082 7.884 RESID 57 (C): H 8.042 8.042 7.825 0.217 RESID 58 (R): N 120.293 120.293 119.095 1.198 RESID 58 (R): HA 3.676 3.676 3.973 -0.297 RESID 58 (R): C 179.633 179.633 178.656 0.977 RESID 58 (R): CA 60.386 60.386 59.246 1.140 RESID 58 (R): CB 29.841 29.841 29.380 0.461 RESID 58 (R): H 8.531 8.531 8.338 0.193 RESID 59 (K): N 121.166 121.166 119.465 1.701 RESID 59 (K): HA 4.036 4.036 4.141 -0.105 RESID 59 (K): C 179.220 179.220 178.702 0.518 RESID 59 (K): CA 59.530 59.530 58.699 0.831 RESID 59 (K): CB 32.110 32.110 31.952 0.158 RESID 59 (K): H 7.633 7.633 7.568 0.065 RESID 60 (D): N 122.166 122.166 119.754 2.412 RESID 60 (D): HA 4.431 4.431 4.437 -0.006 RESID 60 (D): C 179.709 179.709 177.934 1.775 RESID 60 (D): CA 57.703 57.703 57.056 0.647 RESID 60 (D): CB 40.672 40.672 41.042 -0.370 RESID 60 (D): H 8.221 8.221 7.909 0.312 RESID 61 (V): N 121.312 121.312 118.871 2.441 RESID 61 (V): HA 3.401 3.401 3.790 -0.389 RESID 61 (V): C 178.339 178.339 177.104 1.235 RESID 61 (V): CA 67.133 67.133 64.861 2.273 RESID 61 (V): CB 31.657 31.657 32.428 -0.771 RESID 61 (V): H 8.916 8.916 8.185 0.731 RESID 62 (Q): N 119.166 119.166 117.089 2.077 RESID 62 (Q): HA 3.942 3.942 4.180 -0.238 RESID 62 (Q): C 177.293 177.293 176.811 0.482 RESID 62 (Q): CA 58.280 58.280 57.840 0.440 RESID 62 (Q): CB 28.371 28.371 28.858 -0.487 RESID 62 (Q): H 7.697 7.697 7.524 0.173 RESID 63 (A): N 118.964 118.964 120.480 -1.516 RESID 63 (A): HA 4.242 4.242 4.428 -0.186 RESID 63 (A): C 177.221 177.221 176.763 0.458 RESID 63 (A): CA 53.137 53.137 51.718 1.419 RESID 63 (A): CB 18.897 18.897 19.061 -0.164 RESID 63 (A): H 7.508 7.508 7.468 0.040 RESID 64 (C): N 119.081 119.081 119.436 -0.355 RESID 64 (C): HA 4.953 4.953 4.723 0.230 RESID 64 (C): C 172.052 172.052 174.365 -2.313 RESID 64 (C): CA 51.880 51.880 58.382 -6.502 RESID 64 (C): CB 34.328 34.328 27.620 6.708 RESID 64 (C): H 7.354 7.354 7.543 -0.189 RESID 65 (D): N 124.167 124.167 126.450 -2.283 RESID 65 (D): HA 4.325 4.325 4.449 -0.124 RESID 65 (D): C 176.496 176.496 175.952 0.544 RESID 65 (D): CA 56.724 56.724 56.169 0.555 RESID 65 (D): CB 41.313 41.313 41.352 -0.039 RESID 65 (D): H 8.142 8.142 8.848 -0.706 RESID 66 (K): N 118.844 118.844 119.027 -0.183 RESID 66 (K): HA 4.524 4.524 4.517 0.007 RESID 66 (K): C 175.586 175.586 176.292 -0.706 RESID 66 (K): CA 55.275 55.275 55.846 -0.571 RESID 66 (K): CB 32.598 32.598 31.575 1.023 RESID 66 (K): H 7.858 7.858 8.214 -0.356 RESID 67 (K): N 126.081 126.081 121.602 4.479 RESID 67 (K): HA 3.915 3.915 4.272 -0.357 RESID 67 (K): C 174.665 174.665 175.153 -0.488 RESID 67 (K): CA 57.827 57.827 56.385 1.442 RESID 67 (K): CB 34.059 34.059 33.157 0.902 RESID 67 (K): H 8.790 8.790 8.459 0.331 RESID 68 (Y): N 114.138 114.138 117.530 -3.392 RESID 68 (Y): HA 5.259 5.259 5.146 0.113 RESID 68 (Y): C 175.767 175.767 174.437 1.330 RESID 68 (Y): CA 55.880 55.880 57.019 -1.139 RESID 68 (Y): CB 42.363 42.363 41.995 0.368 RESID 68 (Y): H 7.294 7.294 7.380 -0.086 RESID 69 (D): N 121.807 121.807 121.859 -0.052 RESID 69 (D): HA 4.640 4.640 4.700 -0.060 RESID 69 (D): C 177.812 177.812 176.992 0.820 RESID 69 (D): CA 52.110 52.110 54.286 -2.176 RESID 69 (D): CB 41.440 41.440 43.464 -2.024 RESID 69 (D): H 8.995 8.995 8.661 0.334 RESID 70 (D): N 116.686 116.686 118.479 -1.793 RESID 70 (D): HA 4.424 4.424 4.495 -0.071 RESID 70 (D): C 177.054 177.054 177.528 -0.474 RESID 70 (D): CA 56.381 56.381 56.492 -0.111 RESID 70 (D): CB 40.248 40.248 40.982 -0.734 RESID 70 (D): H 8.369 8.369 8.606 -0.237 RESID 71 (Q): N 117.949 117.949 118.111 -0.162 RESID 71 (Q): HA 4.456 4.456 4.354 0.102 RESID 71 (Q): C 176.273 176.273 176.171 0.102 RESID 71 (Q): CA 55.367 55.367 55.321 0.046 RESID 71 (Q): CB 29.330 29.330 28.611 0.719 RESID 71 (Q): H 8.274 8.274 8.171 0.103 RESID 72 (G): N 108.369 108.369 106.905 1.464 RESID 72 (G): C 174.145 174.145 173.866 0.279 RESID 72 (G): CA 45.823 45.823 45.163 0.660 RESID 72 (G): H 8.174 8.174 7.664 0.510 RESID 73 (R): N 121.554 121.554 118.464 3.090 RESID 73 (R): HA 4.485 4.485 4.642 -0.157 RESID 73 (R): C 176.855 176.855 175.621 1.234 RESID 73 (R): CA 55.289 55.289 53.470 1.819 RESID 73 (R): CB 30.558 30.558 31.547 -0.989 RESID 73 (R): H 8.462 8.462 7.961 0.501 RESID 74 (E): N 122.784 122.784 120.950 1.834 RESID 74 (E): HA 4.483 4.483 4.322 0.161 RESID 74 (E): C 178.098 178.098 177.006 1.092 RESID 74 (E): CA 57.184 57.184 56.410 0.774 RESID 74 (E): CB 30.777 30.777 30.395 0.382 RESID 74 (E): H 8.703 8.703 8.564 0.139 RESID 75 (T): N 114.563 114.563 114.773 -0.210 RESID 75 (T): HA 4.212 4.212 4.489 -0.277 RESID 75 (T): C 175.170 175.170 175.516 -0.346 RESID 75 (T): CA 60.589 60.589 60.487 0.102 RESID 75 (T): CB 70.952 70.952 70.424 0.528 RESID 75 (T): H 7.717 7.717 8.188 -0.471 RESID 76 (A): N 122.097 122.097 121.849 0.248 RESID 76 (A): HA 4.038 4.038 4.070 -0.032 RESID 76 (A): C 181.906 181.906 179.068 2.838 RESID 76 (A): CA 55.654 55.654 54.771 0.883 RESID 76 (A): CB 17.993 17.993 18.253 -0.260 RESID 76 (A): H 8.734 8.734 8.573 0.161 RESID 77 (C): N 115.347 115.347 116.638 -1.291 RESID 77 (C): HA 4.480 4.480 4.252 0.228 RESID 77 (C): C 176.299 176.299 176.676 -0.377 RESID 77 (C): CA 57.701 57.701 60.125 -2.424 RESID 77 (C): CB 35.631 35.631 25.698 9.933 RESID 77 (C): H 9.073 9.073 7.962 1.111 RESID 78 (A): N 128.517 128.517 122.931 5.586 RESID 78 (A): HA 3.855 3.855 3.845 0.010 RESID 78 (A): C 178.736 178.736 179.261 -0.525 RESID 78 (A): CA 55.633 55.633 55.182 0.451 RESID 78 (A): CB 19.191 19.191 17.902 1.289 RESID 78 (A): H 7.174 7.174 7.954 -0.780 RESID 79 (K): N 118.706 118.706 118.363 0.343 RESID 79 (K): HA 3.803 3.803 4.249 -0.446 RESID 79 (K): C 179.611 179.611 178.556 1.055 RESID 79 (K): CA 59.725 59.725 58.337 1.388 RESID 79 (K): CB 32.653 32.653 32.477 0.176 RESID 79 (K): H 8.313 8.313 7.839 0.474 RESID 80 (G): N 104.822 104.822 108.086 -3.264 RESID 80 (G): C 176.504 176.504 176.233 0.271 RESID 80 (G): CA 46.839 46.839 46.907 -0.068 RESID 80 (G): H 8.175 8.175 7.468 0.707 RESID 81 (I): N 123.697 123.697 122.546 1.151 RESID 81 (I): HA 3.795 3.795 3.947 -0.152 RESID 81 (I): C 177.334 177.334 177.396 -0.062 RESID 81 (I): CA 65.281 65.281 64.808 0.473 RESID 81 (I): CB 38.335 38.335 37.979 0.356 RESID 81 (I): H 7.590 7.590 7.957 -0.367 RESID 82 (R): N 118.161 118.161 120.434 -2.273 RESID 82 (R): HA 3.935 3.935 4.021 -0.086 RESID 82 (R): C 178.662 178.662 178.029 0.633 RESID 82 (R): CA 59.702 59.702 59.266 0.436 RESID 82 (R): CB 29.899 29.899 29.999 -0.100 RESID 82 (R): H 7.569 7.569 7.698 -0.129 RESID 83 (E): N 115.085 115.085 116.013 -0.928 RESID 83 (E): HA 4.031 4.031 4.110 -0.079 RESID 83 (E): C 178.224 178.224 178.231 -0.007 RESID 83 (E): CA 58.304 58.304 58.100 0.204 RESID 83 (E): CB 30.031 30.031 29.579 0.452 RESID 83 (E): H 7.786 7.786 8.206 -0.420 RESID 84 (K): N 119.183 119.183 117.851 1.332 RESID 84 (K): HA 3.830 3.830 3.930 -0.100 RESID 84 (K): C 177.933 177.933 178.129 -0.196 RESID 84 (K): CA 59.043 59.043 58.033 1.010 RESID 84 (K): CB 33.650 33.650 32.755 0.895 RESID 84 (K): H 7.968 7.968 7.358 0.610 RESID 85 (Y): N 113.663 113.663 115.664 -2.001 RESID 85 (Y): HA 4.703 4.703 4.755 -0.052 RESID 85 (Y): C 174.729 174.729 174.115 0.614 RESID 85 (Y): CA 57.202 57.202 55.833 1.369 RESID 85 (Y): CB 37.902 37.902 37.349 0.553 RESID 85 (Y): H 7.562 7.562 7.986 -0.424 RESID 86 (K): N 121.862 121.862 121.985 -0.123 RESID 86 (K): HA 4.512 4.512 4.551 -0.039 RESID 86 (K): CA 54.942 54.942 54.895 0.047 RESID 86 (K): CB 32.102 32.102 32.325 -0.223 RESID 86 (K): H 7.222 7.222 7.613 -0.391 RESID 87 (P): HA 4.323 4.323 4.441 -0.118 RESID 87 (P): C 176.576 176.576 176.448 0.128 RESID 87 (P): CA 63.020 63.020 62.559 0.461 RESID 87 (P): CB 32.240 32.240 32.514 -0.274 RESID 88 (A): N 125.029 125.029 125.621 -0.592 RESID 88 (A): HA 4.254 4.254 4.214 0.040 RESID 88 (A): C 177.301 177.301 176.576 0.725 RESID 88 (A): CA 52.281 52.281 52.352 -0.071 RESID 88 (A): CB 19.202 19.202 17.804 1.398 RESID 88 (A): H 8.329 8.329 8.345 -0.016 RESID 89 (V): N 121.843 121.843 121.088 0.755 RESID 89 (V): HA 3.944 3.944 4.468 -0.524 RESID 89 (V): C 174.791 174.791 174.881 -0.090 RESID 89 (V): CA 61.981 61.981 59.757 2.224 RESID 89 (V): CB 33.485 33.485 34.928 -1.443 RESID 89 (V): H 8.075 8.075 7.604 0.471 RESID 90 (V): N 125.399 125.399 119.466 5.933 RESID 90 (V): HA 4.138 4.138 4.346 -0.208 RESID 90 (V): C 174.340 174.340 175.001 -0.661 RESID 90 (V): CA 61.162 61.162 62.163 -1.001 RESID 90 (V): CB 33.866 33.866 31.123 2.743 RESID 90 (V): H 8.229 8.229 8.077 0.152 RESID 91 (Y): N 124.848 124.848 126.489 -1.641 RESID 91 (Y): HA 4.771 4.771 4.719 0.052 RESID 91 (Y): C 176.658 176.658 176.265 0.393 RESID 91 (Y): CA 58.084 58.084 56.830 1.254 RESID 91 (Y): CB 41.535 41.535 42.068 -0.533 RESID 91 (Y): H 9.145 9.145 8.000 1.145 RESID 92 (G): N 106.185 106.185 107.662 -1.477 RESID 92 (G): C 175.681 175.681 175.001 0.680 RESID 92 (G): CA 43.975 43.975 44.041 -0.066 RESID 92 (G): H 8.730 8.730 8.707 0.023 RESID 93 (Y): N 121.815 121.815 117.197 4.618 RESID 93 (Y): HA 3.975 3.975 4.507 -0.532 RESID 93 (Y): C 176.035 176.035 175.927 0.108 RESID 93 (Y): CA 61.046 61.046 58.515 2.531 RESID 93 (Y): CB 38.425 38.425 38.227 0.198 RESID 93 (Y): H 8.711 8.711 8.707 0.004 RESID 94 (D): N 115.507 115.507 119.877 -4.370 RESID 94 (D): HA 4.288 4.288 4.438 -0.150 RESID 94 (D): C 177.063 177.063 176.924 0.139 RESID 94 (D): CA 53.011 53.011 53.729 -0.718 RESID 94 (D): CB 40.167 40.167 40.782 -0.615 RESID 94 (D): H 8.010 8.010 7.754 0.256 RESID 95 (G): N 107.196 107.196 107.023 0.173 RESID 95 (G): C 173.936 173.936 172.596 1.340 RESID 95 (G): CA 45.392 45.392 45.412 -0.020 RESID 95 (G): H 7.986 7.986 7.706 0.280 RESID 96 (K): N 121.258 121.258 119.088 2.170 RESID 96 (K): HA 4.784 4.784 4.517 0.267 RESID 96 (K): CA 54.114 54.114 52.096 2.018 RESID 96 (K): CB 31.762 31.762 34.611 -2.849 RESID 96 (K): H 7.877 7.877 7.639 0.238 RESID 97 (P): C 177.170 177.170 175.659 1.511 RESID 97 (P): CA 63.137 63.137 63.678 -0.541 RESID 97 (P): CB 32.240 32.240 30.553 1.687 RESID 98 (L): N 123.503 123.503 122.667 0.836 RESID 98 (L): HA 4.360 4.360 4.770 -0.410 RESID 98 (L): C 176.354 176.354 175.261 1.093 RESID 98 (L): CA 53.927 53.927 53.265 0.662 RESID 98 (L): CB 42.272 42.272 46.312 -4.040 RESID 98 (L): H 8.850 8.850 8.128 0.722 RESID 99 (D): N 122.212 122.212 122.626 -0.414 RESID 99 (D): HA 4.597 4.597 4.797 -0.200 RESID 99 (D): C 175.819 175.819 175.421 0.398 RESID 99 (D): CA 53.856 53.856 53.545 0.311 RESID 99 (D): CB 40.989 40.989 39.533 1.456 RESID 99 (D): H 8.517 8.517 8.670 -0.153 RESID 100 (L): N 125.874 125.874 116.747 9.127 RESID 100 (L): HA 4.366 4.366 4.676 -0.309 RESID 100 (L): C 178.426 178.426 176.697 1.729 RESID 100 (L): CA 53.631 53.631 55.139 -1.508 RESID 100 (L): CB 40.676 40.676 41.299 -0.623 RESID 100 (L): H 8.281 8.281 7.473 0.808 RESID 101 (G): N 110.604 110.604 110.901 -0.297 RESID 101 (G): C 176.936 176.936 175.341 1.595 RESID 101 (G): CA 47.827 47.827 48.068 -0.241 RESID 101 (G): H 8.914 8.914 8.742 0.172 RESID 102 (F): N 117.639 117.639 115.155 2.484 RESID 102 (F): HA 4.381 4.381 4.887 -0.506 RESID 102 (F): C 177.878 177.878 176.056 1.822 RESID 102 (F): CA 59.139 59.139 55.603 3.536 RESID 102 (F): CB 36.935 36.935 38.472 -1.537 RESID 102 (F): H 7.992 7.992 7.515 0.477 RESID 103 (C): N 121.136 121.136 121.108 0.028 RESID 103 (C): HA 4.385 4.385 4.152 0.233 RESID 103 (C): C 172.780 172.780 176.413 -3.633 RESID 103 (C): CA 53.696 53.696 60.437 -6.740 RESID 103 (C): CB 34.237 34.237 25.793 8.444 RESID 103 (C): H 7.362 7.362 7.599 -0.237 RESID 104 (T): N 114.773 114.773 116.662 -1.889 RESID 104 (T): HA 3.984 3.984 4.189 -0.205 RESID 104 (T): C 176.624 176.624 174.923 1.701 RESID 104 (T): CA 65.180 65.180 65.652 -0.472 RESID 104 (T): CB 69.062 69.062 68.258 0.804 RESID 104 (T): H 7.864 7.864 7.705 0.159 RESID 105 (L): N 119.785 119.785 118.517 1.268 RESID 105 (L): HA 4.331 4.331 4.190 0.141 RESID 105 (L): C 177.208 177.208 176.987 0.221 RESID 105 (L): CA 55.453 55.453 55.889 -0.437 RESID 105 (L): CB 41.293 41.293 41.639 -0.346 RESID 105 (L): H 7.238 7.238 7.288 -0.050 RESID 106 (A): N 119.309 119.309 118.915 0.394 RESID 106 (A): HA 4.527 4.527 4.424 0.103 RESID 106 (A): C 178.769 178.769 178.445 0.324 RESID 106 (A): CA 52.049 52.049 52.946 -0.897 RESID 106 (A): CB 18.820 18.820 20.635 -1.815 RESID 106 (A): H 7.432 7.432 8.009 -0.577 RESID 107 (G): N 109.793 109.793 107.251 2.542 RESID 107 (G): CA 47.119 47.119 46.312 0.807 RESID 107 (G): H 7.918 7.918 8.592 -0.674 RESID 108 (I): HA 4.266 4.266 4.058 0.208 RESID 108 (I): CA 63.263 63.263 63.388 -0.125 RESID 108 (I): CB 38.261 38.261 38.334 -0.073 RESID 109 (R): HA 4.755 4.755 4.268 0.487 RESID 109 (R): C 181.344 181.344 177.084 4.260 RESID 109 (R): CA 55.939 55.939 58.058 -2.119 RESID 109 (R): CB 30.283 30.283 29.833 0.450 RESID 110 (E): N 122.944 122.944 119.408 3.536 RESID 110 (E): HA 3.617 3.617 4.093 -0.476 RESID 110 (E): C 177.797 177.797 178.070 -0.273 RESID 110 (E): CA 60.728 60.728 58.630 2.098 RESID 110 (E): CB 28.871 28.871 28.968 -0.097 RESID 110 (E): H 8.003 8.003 8.396 -0.393 RESID 111 (V): N 117.101 117.101 119.448 -2.347 RESID 111 (V): HA 3.511 3.511 3.609 -0.098 RESID 111 (V): C 177.710 177.710 177.386 0.324 RESID 111 (V): CA 66.430 66.430 65.731 0.699 RESID 111 (V): CB 31.213 31.213 31.655 -0.442 RESID 111 (V): H 8.106 8.106 7.253 0.853 RESID 112 (D): N 122.242 122.242 118.790 3.452 RESID 112 (D): HA 4.304 4.304 4.520 -0.216 RESID 112 (D): C 176.912 176.912 177.977 -1.065 RESID 112 (D): CA 57.417 57.417 56.838 0.579 RESID 112 (D): CB 40.476 40.476 41.401 -0.925 RESID 112 (D): H 7.401 7.401 8.047 -0.646 RESID 113 (C): N 120.819 120.819 117.160 3.659 RESID 113 (C): HA 3.309 3.309 4.308 -0.999 RESID 113 (C): C 175.270 175.270 177.006 -1.736 RESID 113 (C): CA 59.759 59.759 60.592 -0.833 RESID 113 (C): CB 33.835 33.835 26.360 7.475 RESID 113 (C): H 7.785 7.785 7.645 0.140 RESID 114 (R): N 118.654 118.654 120.370 -1.716 RESID 114 (R): HA 3.641 3.641 4.030 -0.389 RESID 114 (R): C 179.018 179.018 178.509 0.509 RESID 114 (R): CA 60.193 60.193 59.222 0.971 RESID 114 (R): CB 29.713 29.713 29.884 -0.171 RESID 114 (R): H 8.142 8.142 7.703 0.439 RESID 115 (K): N 120.964 120.964 118.629 2.335 RESID 115 (K): HA 4.030 4.030 4.230 -0.200 RESID 115 (K): C 180.092 180.092 178.935 1.157 RESID 115 (K): CA 59.568 59.568 58.698 0.870 RESID 115 (K): CB 32.221 32.221 32.457 -0.236 RESID 115 (K): H 7.936 7.936 7.669 0.267 RESID 116 (D): N 121.690 121.690 120.310 1.380 RESID 116 (D): HA 4.513 4.513 4.627 -0.114 RESID 116 (D): C 179.419 179.419 178.418 1.001 RESID 116 (D): CA 57.237 57.237 56.981 0.256 RESID 116 (D): CB 40.648 40.648 41.026 -0.378 RESID 116 (D): H 8.558 8.558 7.632 0.926 RESID 117 (A): N 122.784 122.784 123.623 -0.839 RESID 117 (A): HA 4.023 4.023 4.164 -0.141 RESID 117 (A): C 178.789 178.789 178.865 -0.076 RESID 117 (A): CA 55.051 55.051 55.362 -0.312 RESID 117 (A): CB 19.175 19.175 18.576 0.599 RESID 117 (A): H 8.703 8.703 8.415 0.288 RESID 118 (Q): N 115.510 115.510 117.052 -1.542 RESID 118 (Q): HA 3.944 3.944 4.147 -0.203 RESID 118 (Q): C 178.745 178.745 177.001 1.744 RESID 118 (Q): CA 58.482 58.482 57.940 0.542 RESID 118 (Q): CB 28.397 28.397 28.585 -0.188 RESID 118 (Q): H 7.664 7.664 8.296 -0.632 RESID 119 (T): N 110.110 110.110 114.182 -4.072 RESID 119 (T): HA 4.237 4.237 4.301 -0.064 RESID 119 (T): C 175.861 175.861 175.878 -0.017 RESID 119 (T): CA 64.604 64.604 65.693 -1.089 RESID 119 (T): CB 69.716 69.716 68.712 1.004 RESID 119 (T): H 7.726 7.726 7.469 0.257 RESID 120 (C): N 118.523 118.523 120.270 -1.747 RESID 120 (C): HA 4.733 4.733 4.344 0.389 RESID 120 (C): C 175.165 175.165 175.041 0.124 RESID 120 (C): CA 52.973 52.973 59.304 -6.331 RESID 120 (C): CB 36.731 36.731 24.828 11.903 RESID 120 (C): H 7.756 7.756 8.384 -0.628 RESID 121 (D): N 119.081 119.081 123.653 -4.572 RESID 121 (D): HA 4.678 4.678 4.372 0.306 RESID 121 (D): CA 56.224 56.224 57.041 -0.818 RESID 121 (D): CB 42.731 42.731 41.053 1.678 RESID 121 (D): H 7.354 7.354 8.628 -1.274 RESID 122 (K): HA 3.575 3.575 4.497 -0.922 RESID 122 (K): C 175.510 175.510 177.340 -1.830 RESID 122 (K): CA 57.839 57.839 56.578 1.262 RESID 122 (K): CB 30.750 30.750 33.531 -2.781 RESID 123 (K): N 119.980 119.980 118.170 1.810 RESID 123 (K): HA 4.294 4.294 4.483 -0.189 RESID 123 (K): C 176.968 176.968 177.857 -0.889 RESID 123 (K): CA 55.904 55.904 57.318 -1.414 RESID 123 (K): CB 33.232 33.232 33.623 -0.391 RESID 123 (K): H 7.799 7.799 8.294 -0.495 RESID 124 (Y): N 122.378 122.378 122.230 0.148 RESID 124 (Y): HA 3.895 3.895 4.150 -0.255 RESID 124 (Y): C 177.126 177.126 177.283 -0.157 RESID 124 (Y): CA 60.211 60.211 61.188 -0.977 RESID 124 (Y): CB 38.271 38.271 38.707 -0.436 RESID 124 (Y): H 8.536 8.536 8.313 0.223 RESID 125 (E): N 118.610 118.610 117.296 1.314 RESID 125 (E): HA 4.268 4.268 4.083 0.185 RESID 125 (E): C 177.387 177.387 178.295 -0.908 RESID 125 (E): CA 55.759 55.759 56.648 -0.889 RESID 125 (E): CB 27.321 27.321 29.279 -1.958 RESID 125 (E): H 8.385 8.385 8.593 -0.208 RESID 126 (S): N 115.949 115.949 116.635 -0.686 RESID 126 (S): HA 3.959 3.959 4.099 -0.140 RESID 126 (S): C 176.047 176.047 176.077 -0.030 RESID 126 (S): CA 62.439 62.439 61.642 0.797 RESID 126 (S): CB 63.299 63.299 62.886 0.412 RESID 126 (S): H 7.823 7.823 7.613 0.210 RESID 127 (D): N 120.920 120.920 120.908 0.012 RESID 127 (D): HA 4.407 4.407 4.280 0.127 RESID 127 (D): C 178.234 178.234 178.507 -0.273 RESID 127 (D): CA 57.411 57.411 57.629 -0.218 RESID 127 (D): CB 39.716 39.716 40.422 -0.706 RESID 127 (D): H 8.683 8.683 7.728 0.955 RESID 128 (K): N 121.753 121.753 118.917 2.836 RESID 128 (K): HA 4.004 4.004 4.075 -0.071 RESID 128 (K): C 179.395 179.395 178.901 0.494 RESID 128 (K): CA 59.471 59.471 58.556 0.915 RESID 128 (K): CB 32.401 32.401 31.900 0.501 RESID 128 (K): H 7.771 7.771 7.825 -0.054 RESID 129 (C): N 120.109 120.109 120.284 -0.175 RESID 129 (C): HA 4.194 4.194 4.220 -0.026 RESID 129 (C): C 176.779 176.779 176.613 0.166 RESID 129 (C): CA 59.790 59.790 61.790 -2.000 RESID 129 (C): CB 36.879 36.879 25.869 11.010 RESID 129 (C): H 7.973 7.973 8.047 -0.074 RESID 130 (L): N 121.804 121.804 122.230 -0.426 RESID 130 (L): HA 4.090 4.090 3.861 0.229 RESID 130 (L): C 179.373 179.373 178.570 0.803 RESID 130 (L): CA 57.368 57.368 58.465 -1.097 RESID 130 (L): CB 42.098 42.098 42.021 0.077 RESID 130 (L): H 8.666 8.666 8.597 0.069 RESID 131 (N): N 118.535 118.535 116.485 2.050 RESID 131 (N): HA 4.238 4.238 4.397 -0.159 RESID 131 (N): C 177.830 177.830 177.406 0.424 RESID 131 (N): CA 56.256 56.256 55.987 0.269 RESID 131 (N): CB 37.817 37.817 37.918 -0.101 RESID 131 (N): H 8.438 8.438 7.827 0.611 RESID 132 (A): N 121.485 121.485 123.802 -2.317 RESID 132 (A): HA 4.219 4.219 4.304 -0.085 RESID 132 (A): C 180.726 180.726 179.341 1.385 RESID 132 (A): CA 54.963 54.963 54.408 0.555 RESID 132 (A): CB 17.821 17.821 19.036 -1.215 RESID 132 (A): H 7.541 7.541 7.177 0.364 RESID 133 (I): N 120.979 120.979 118.750 2.229 RESID 133 (I): HA 3.931 3.931 3.366 0.565 RESID 133 (I): C 178.114 178.114 177.858 0.256 RESID 133 (I): CA 63.353 63.353 64.465 -1.112 RESID 133 (I): CB 36.454 36.454 36.840 -0.386 RESID 133 (I): H 7.551 7.551 8.602 -1.051 RESID 134 (K): N 121.415 121.415 118.048 3.367 RESID 134 (K): HA 3.588 3.588 4.062 -0.474 RESID 134 (K): C 179.561 179.561 177.245 2.316 RESID 134 (K): CA 60.108 60.108 59.199 0.909 RESID 134 (K): CB 32.161 32.161 32.162 -0.001 RESID 134 (K): H 8.414 8.414 7.536 0.878 RESID 135 (E): N 116.099 116.099 118.364 -2.265 RESID 135 (E): HA 3.929 3.929 4.175 -0.246 RESID 135 (E): C 178.239 178.239 179.413 -1.174 RESID 135 (E): CA 58.646 58.646 58.268 0.378 RESID 135 (E): CB 29.638 29.638 29.166 0.472 RESID 135 (E): H 7.473 7.473 7.488 -0.015 RESID 136 (K): N 119.805 119.805 120.591 -0.786 RESID 136 (K): HA 3.906 3.906 4.034 -0.128 RESID 136 (K): C 177.600 177.600 178.081 -0.481 RESID 136 (K): CA 58.749 58.749 58.528 0.221 RESID 136 (K): CB 33.238 33.238 32.472 0.766 RESID 136 (K): H 7.540 7.540 8.224 -0.684 RESID 137 (Y): N 114.768 114.768 114.930 -0.162 RESID 137 (Y): HA 4.523 4.523 4.608 -0.085 RESID 137 (Y): C 174.690 174.690 175.186 -0.496 RESID 137 (Y): CA 58.359 58.359 56.256 2.103 RESID 137 (Y): CB 38.328 38.328 36.865 1.463 RESID 137 (Y): H 7.488 7.488 7.173 0.315 RESID 138 (K): N 123.694 123.694 123.212 0.482 RESID 138 (K): HA 4.501 4.501 4.456 0.045 RESID 138 (K): CA 55.282 55.282 54.866 0.416 RESID 138 (K): CB 32.124 32.124 33.278 -1.154 RESID 138 (K): H 7.217 7.217 7.194 0.023 RESID 139 (P): HA 4.452 4.452 4.575 -0.123 RESID 139 (P): C 176.974 176.974 176.188 0.786 RESID 139 (P): CA 63.189 63.189 62.734 0.455 RESID 139 (P): CB 32.251 32.251 30.130 2.121 RESID 140 (V): N 121.098 121.098 118.034 3.064 RESID 140 (V): HA 4.102 4.102 3.830 0.272 RESID 140 (V): C 176.207 176.207 176.355 -0.148 RESID 140 (V): CA 62.356 62.356 63.709 -1.353 RESID 140 (V): CB 33.256 33.256 31.706 1.550 RESID 140 (V): H 8.272 8.272 7.795 0.477 RESID 141 (V): N 124.167 124.167 120.379 3.788 RESID 141 (V): HA 4.122 4.122 3.925 0.197 RESID 141 (V): C 175.415 175.415 176.155 -0.740 RESID 141 (V): CA 61.731 61.731 62.830 -1.099 RESID 141 (V): CB 33.145 33.145 32.063 1.082 RESID 141 (V): H 8.142 8.142 7.720 0.422 RESID 142 (D): N 126.737 126.737 126.439 0.298 RESID 142 (D): HA 4.812 4.812 4.648 0.164 RESID 142 (D): CA 52.217 52.217 52.283 -0.066 RESID 142 (D): CB 41.368 41.368 40.423 0.945 RESID 142 (D): H 8.419 8.419 8.202 0.217 RESID 143 (P): HA 4.411 4.411 4.340 0.071 RESID 143 (P): C 176.662 176.662 176.424 0.238 RESID 143 (P): CA 63.247 63.247 63.575 -0.328 RESID 143 (P): CB 32.310 32.310 32.123 0.187 RESID 144 (N): N 119.287 119.287 120.544 -1.257 RESID 144 (N): HA 4.947 4.947 4.719 0.228 RESID 144 (N): CA 51.633 51.633 52.297 -0.664 RESID 144 (N): CB 38.859 38.859 38.738 0.121 RESID 144 (N): H 8.432 8.432 8.390 0.042 RESID 145 (P): HA 4.680 4.680 4.584 0.096 RESID 145 (P): CA 61.640 61.640 62.281 -0.641 RESID 145 (P): CB 30.918 30.918 31.063 -0.145 RESID 146 (P): HA 4.377 4.377 4.477 -0.100 RESID 146 (P): C 175.876 175.876 175.679 0.197 RESID 146 (P): CA 63.174 63.174 62.766 0.408 RESID 146 (P): CB 31.939 31.939 32.542 -0.603 N HA C CA CB H RESID 28 (V): -2.649 -0.006 1.237 -0.152 0.323 -0.101 RESID 29 (F): 5.601 0.394 0.496 -0.346 1.843 0.253 RESID 30 (D): -0.816 0.241 ----- -0.844 -0.437 -0.150 RESID 31 (P): ----- -0.158 ----- -0.043 -0.393 ----- RESID 32 (P): ----- 0.007 0.953 -0.427 0.702 ----- RESID 33 (T): -6.921 -0.304 0.319 -0.311 1.826 -0.311 RESID 34 (Q): -1.819 -0.059 0.155 0.360 0.678 0.276 RESID 35 (Y): 3.348 0.241 0.449 -0.625 -0.408 0.476 RESID 36 (G): 4.939 ----- 0.432 -0.524 ----- 0.644 RESID 37 (Y): 1.872 -0.280 1.114 0.973 -1.283 0.637 RESID 38 (D): 4.182 -0.284 0.059 1.270 -0.506 1.477 RESID 39 (G): 1.589 ----- 0.170 -0.448 ----- -0.329 RESID 40 (K): 2.754 0.175 ----- 1.149 -1.277 0.897 RESID 41 (P): ----- -0.197 0.247 0.667 -0.383 ----- RESID 42 (L): 5.601 -0.463 -1.295 -0.437 0.035 0.235 RESID 43 (D): 0.485 -0.290 -0.465 0.033 -2.537 -0.299 RESID 44 (A): -4.519 -0.124 1.391 0.710 -0.372 -0.102 RESID 45 (S): 1.178 -0.089 0.614 0.064 -0.496 -0.114 RESID 46 (F): 1.720 -0.089 0.326 0.182 0.764 0.173 RESID 47 (C): -2.705 0.064 0.597 -5.495 11.207 -0.776 RESID 48 (R): -1.031 0.082 0.369 0.034 0.626 0.242 RESID 49 (T): -4.186 0.167 -0.742 -2.404 0.098 -0.062 RESID 50 (A): -0.379 0.292 0.127 -1.163 -0.673 0.030 RESID 51 (G): 3.893 ----- ----- 0.548 ----- 0.905 RESID 52 (S): ----- 0.185 -0.404 0.149 -0.342 ----- RESID 53 (R): 0.213 0.034 -1.041 -0.562 0.462 0.007 RESID 54 (E): -0.120 -0.330 0.314 1.616 -0.537 -0.118 RESID 55 (K): -0.753 -0.153 0.663 0.935 -0.683 1.093 RESID 56 (D): 2.602 -0.269 -0.304 -0.316 -0.809 -0.171 RESID 57 (C): 0.125 0.178 -0.389 -1.459 7.884 0.217 RESID 58 (R): 1.198 -0.297 0.977 1.140 0.461 0.193 RESID 59 (K): 1.701 -0.105 0.518 0.831 0.158 0.065 RESID 60 (D): 2.412 -0.006 1.775 0.647 -0.370 0.312 RESID 61 (V): 2.441 -0.389 1.235 2.273 -0.771 0.731 RESID 62 (Q): 2.077 -0.238 0.482 0.440 -0.487 0.173 RESID 63 (A): -1.516 -0.186 0.458 1.419 -0.164 0.040 RESID 64 (C): -0.355 0.230 -2.313 -6.502 6.708 -0.189 RESID 65 (D): -2.283 -0.124 0.544 0.555 -0.039 -0.706 RESID 66 (K): -0.183 0.007 -0.706 -0.571 1.023 -0.356 RESID 67 (K): 4.479 -0.357 -0.488 1.442 0.902 0.331 RESID 68 (Y): -3.392 0.113 1.330 -1.139 0.368 -0.086 RESID 69 (D): -0.052 -0.060 0.820 -2.176 -2.024 0.334 RESID 70 (D): -1.793 -0.071 -0.474 -0.111 -0.734 -0.237 RESID 71 (Q): -0.162 0.102 0.102 0.046 0.719 0.103 RESID 72 (G): 1.464 ----- 0.279 0.660 ----- 0.510 RESID 73 (R): 3.090 -0.157 1.234 1.819 -0.989 0.501 RESID 74 (E): 1.834 0.161 1.092 0.774 0.382 0.139 RESID 75 (T): -0.210 -0.277 -0.346 0.102 0.528 -0.471 RESID 76 (A): 0.248 -0.032 2.838 0.883 -0.260 0.161 RESID 77 (C): -1.291 0.228 -0.377 -2.424 9.933 1.111 RESID 78 (A): 5.586 0.010 -0.525 0.451 1.289 -0.780 RESID 79 (K): 0.343 -0.446 1.055 1.388 0.176 0.474 RESID 80 (G): -3.264 ----- 0.271 -0.068 ----- 0.707 RESID 81 (I): 1.151 -0.152 -0.062 0.473 0.356 -0.367 RESID 82 (R): -2.273 -0.086 0.633 0.436 -0.100 -0.129 RESID 83 (E): -0.928 -0.079 -0.007 0.204 0.452 -0.420 RESID 84 (K): 1.332 -0.100 -0.196 1.010 0.895 0.610 RESID 85 (Y): -2.001 -0.052 0.614 1.369 0.553 -0.424 RESID 86 (K): -0.123 -0.039 ----- 0.047 -0.223 -0.391 RESID 87 (P): ----- -0.118 0.128 0.461 -0.274 ----- RESID 88 (A): -0.592 0.040 0.725 -0.071 1.398 -0.016 RESID 89 (V): 0.755 -0.524 -0.090 2.224 -1.443 0.471 RESID 90 (V): 5.933 -0.208 -0.661 -1.001 2.743 0.152 RESID 91 (Y): -1.641 0.052 0.393 1.254 -0.533 1.145 RESID 92 (G): -1.477 ----- 0.680 -0.066 ----- 0.023 RESID 93 (Y): 4.618 -0.532 0.108 2.531 0.198 0.004 RESID 94 (D): -4.370 -0.150 0.139 -0.718 -0.615 0.256 RESID 95 (G): 0.173 ----- 1.340 -0.020 ----- 0.280 RESID 96 (K): 2.170 0.267 ----- 2.018 -2.849 0.238 RESID 97 (P): ----- ----- 1.511 -0.541 1.687 ----- RESID 98 (L): 0.836 -0.410 1.093 0.662 -4.040 0.722 RESID 99 (D): -0.414 -0.200 0.398 0.311 1.456 -0.153 RESID 100 (L): 9.127 -0.309 1.729 -1.508 -0.623 0.808 RESID 101 (G): -0.297 ----- 1.595 -0.241 ----- 0.172 RESID 102 (F): 2.484 -0.506 1.822 3.536 -1.537 0.477 RESID 103 (C): 0.028 0.233 -3.633 -6.740 8.444 -0.237 RESID 104 (T): -1.889 -0.205 1.701 -0.472 0.804 0.159 RESID 105 (L): 1.268 0.141 0.221 -0.437 -0.346 -0.050 RESID 106 (A): 0.394 0.103 0.324 -0.897 -1.815 -0.577 RESID 107 (G): 2.542 ----- ----- 0.807 ----- -0.674 RESID 108 (I): ----- 0.208 ----- -0.125 -0.073 ----- RESID 109 (R): ----- 0.487 4.260 -2.119 0.450 ----- RESID 110 (E): 3.536 -0.476 -0.273 2.098 -0.097 -0.393 RESID 111 (V): -2.347 -0.098 0.324 0.699 -0.442 0.853 RESID 112 (D): 3.452 -0.216 -1.065 0.579 -0.925 -0.646 RESID 113 (C): 3.659 -0.999 -1.736 -0.833 7.475 0.140 RESID 114 (R): -1.716 -0.389 0.509 0.971 -0.171 0.439 RESID 115 (K): 2.335 -0.200 1.157 0.870 -0.236 0.267 RESID 116 (D): 1.380 -0.114 1.001 0.256 -0.378 0.926 RESID 117 (A): -0.839 -0.141 -0.076 -0.312 0.599 0.288 RESID 118 (Q): -1.542 -0.203 1.744 0.542 -0.188 -0.632 RESID 119 (T): -4.072 -0.064 -0.017 -1.089 1.004 0.257 RESID 120 (C): -1.747 0.389 0.124 -6.331 11.903 -0.628 RESID 121 (D): -4.572 0.306 ----- -0.818 1.678 -1.274 RESID 122 (K): ----- -0.922 -1.830 1.262 -2.781 ----- RESID 123 (K): 1.810 -0.189 -0.889 -1.414 -0.391 -0.495 RESID 124 (Y): 0.148 -0.255 -0.157 -0.977 -0.436 0.223 RESID 125 (E): 1.314 0.185 -0.908 -0.889 -1.958 -0.208 RESID 126 (S): -0.686 -0.140 -0.030 0.797 0.412 0.210 RESID 127 (D): 0.012 0.127 -0.273 -0.218 -0.706 0.955 RESID 128 (K): 2.836 -0.071 0.494 0.915 0.501 -0.054 RESID 129 (C): -0.175 -0.026 0.166 -2.000 11.010 -0.074 RESID 130 (L): -0.426 0.229 0.803 -1.097 0.077 0.069 RESID 131 (N): 2.050 -0.159 0.424 0.269 -0.101 0.611 RESID 132 (A): -2.317 -0.085 1.385 0.555 -1.215 0.364 RESID 133 (I): 2.229 0.565 0.256 -1.112 -0.386 -1.051 RESID 134 (K): 3.367 -0.474 2.316 0.909 -0.001 0.878 RESID 135 (E): -2.265 -0.246 -1.174 0.378 0.472 -0.015 RESID 136 (K): -0.786 -0.128 -0.481 0.221 0.766 -0.684 RESID 137 (Y): -0.162 -0.085 -0.496 2.103 1.463 0.315 RESID 138 (K): 0.482 0.045 ----- 0.416 -1.154 0.023 RESID 139 (P): ----- -0.123 0.786 0.455 2.121 ----- RESID 140 (V): 3.064 0.272 -0.148 -1.353 1.550 0.477 RESID 141 (V): 3.788 0.197 -0.740 -1.099 1.082 0.422 RESID 142 (D): 0.298 0.164 ----- -0.066 0.945 0.217 RESID 143 (P): ----- 0.071 0.238 -0.328 0.187 ----- RESID 144 (N): -1.257 0.228 ----- -0.664 0.121 0.042 RESID 145 (P): ----- 0.096 ----- -0.641 -0.145 ----- RESID 146 (P): ----- -0.100 0.197 0.408 -0.603 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 107 Average Difference: -0.507 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 128 Average Difference: 0.050 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 107 Average Difference: -0.305 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 120 Average Difference: 0.077 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 2.751 ppm Count: 111 Average Difference: -0.604 +/- 2.696 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 107 Average Difference: -0.114 +/- 0.494 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 122.798 -1.757 RESID 27 (D): HA 4.638 4.638 4.862 -0.224 RESID 27 (D): C 175.878 175.878 175.026 0.852 RESID 27 (D): CA 54.382 54.382 54.196 0.186 RESID 27 (D): CB 41.729 41.729 41.172 0.556 RESID 27 (D): H 8.639 8.639 8.479 0.160 RESID 28 (V): N 119.901 119.901 122.992 -3.091 RESID 28 (V): HA 4.033 4.033 4.089 -0.056 RESID 28 (V): C 175.521 175.521 174.158 1.363 RESID 28 (V): CA 62.216 62.216 62.578 -0.362 RESID 28 (V): CB 33.003 33.003 34.085 -1.082 RESID 28 (V): H 8.113 8.113 8.111 0.002 RESID 29 (F): N 123.707 123.707 125.949 -2.242 RESID 29 (F): HA 4.656 4.656 4.706 -0.050 RESID 29 (F): C 174.874 174.874 175.529 -0.655 RESID 29 (F): CA 57.159 57.159 57.111 0.048 RESID 29 (F): CB 39.795 39.795 39.897 -0.102 RESID 29 (F): H 8.255 8.255 8.391 -0.136 RESID 30 (D): N 124.203 124.203 126.344 -2.141 RESID 30 (D): HA 4.838 4.838 4.698 0.140 RESID 30 (D): CA 52.385 52.385 52.794 -0.409 RESID 30 (D): CB 40.801 40.801 42.234 -1.433 RESID 30 (D): H 8.226 8.226 8.478 -0.252 RESID 31 (P): HA 4.537 4.537 4.594 -0.057 RESID 31 (P): CA 61.664 61.664 62.071 -0.407 RESID 31 (P): CB 30.826 30.826 31.366 -0.540 RESID 32 (P): HA 4.426 4.426 4.384 0.042 RESID 32 (P): C 177.226 177.226 176.667 0.559 RESID 32 (P): CA 63.169 63.169 63.383 -0.214 RESID 32 (P): CB 31.948 31.948 32.196 -0.248 RESID 33 (T): N 114.158 114.158 116.259 -2.101 RESID 33 (T): HA 4.195 4.195 4.568 -0.373 RESID 33 (T): C 174.468 174.468 173.730 0.738 RESID 33 (T): CA 62.110 62.110 61.342 0.768 RESID 33 (T): CB 69.975 69.975 72.128 -2.153 RESID 33 (T): H 8.096 8.096 8.084 0.012 RESID 34 (Q): N 122.411 122.411 123.643 -1.232 RESID 34 (Q): HA 4.263 4.263 4.465 -0.202 RESID 34 (Q): C 175.445 175.445 174.293 1.152 RESID 34 (Q): CA 55.763 55.763 55.171 0.592 RESID 34 (Q): CB 29.691 29.691 27.650 2.041 RESID 34 (Q): H 8.278 8.278 8.633 -0.355 RESID 35 (Y): N 121.048 121.048 119.979 1.069 RESID 35 (Y): HA 4.520 4.520 4.518 0.002 RESID 35 (Y): C 176.314 176.314 173.970 2.344 RESID 35 (Y): CA 57.972 57.972 56.494 1.478 RESID 35 (Y): CB 38.936 38.936 40.414 -1.478 RESID 35 (Y): H 8.227 8.227 7.412 0.815 RESID 36 (G): N 109.711 109.711 109.227 0.484 RESID 36 (G): C 174.128 174.128 172.569 1.559 RESID 36 (G): CA 45.212 45.212 44.561 0.651 RESID 36 (G): H 8.247 8.247 7.257 0.990 RESID 37 (Y): N 120.302 120.302 115.726 4.576 RESID 37 (Y): HA 4.482 4.482 4.910 -0.428 RESID 37 (Y): C 175.864 175.864 174.317 1.547 RESID 37 (Y): CA 58.541 58.541 54.293 4.248 RESID 37 (Y): CB 38.715 38.715 39.565 -0.850 RESID 37 (Y): H 8.101 8.101 6.865 1.236 RESID 38 (D): N 121.883 121.883 121.958 -0.075 RESID 38 (D): HA 4.486 4.486 4.576 -0.090 RESID 38 (D): C 176.538 176.538 176.550 -0.012 RESID 38 (D): CA 54.223 54.223 53.851 0.372 RESID 38 (D): CB 40.988 40.988 39.909 1.079 RESID 38 (D): H 8.266 8.266 8.644 -0.378 RESID 39 (G): N 107.705 107.705 115.548 -7.843 RESID 39 (G): C 173.822 173.822 173.297 0.525 RESID 39 (G): CA 45.404 45.404 44.864 0.540 RESID 39 (G): H 7.647 7.647 8.055 -0.408 RESID 40 (K): N 121.621 121.621 122.134 -0.513 RESID 40 (K): HA 4.575 4.575 4.986 -0.411 RESID 40 (K): CA 54.100 54.100 53.959 0.141 RESID 40 (K): CB 32.510 32.510 34.923 -2.413 RESID 40 (K): H 7.908 7.908 8.650 -0.742 RESID 41 (P): HA 4.352 4.352 4.169 0.183 RESID 41 (P): C 176.806 176.806 176.978 -0.172 RESID 41 (P): CA 62.758 62.758 62.810 -0.052 RESID 41 (P): CB 32.314 32.314 32.447 -0.133 RESID 42 (L): N 123.488 123.488 123.738 -0.250 RESID 42 (L): HA 4.049 4.049 4.150 -0.101 RESID 42 (L): C 174.973 174.973 176.479 -1.506 RESID 42 (L): CA 55.436 55.436 56.032 -0.596 RESID 42 (L): CB 42.093 42.093 40.615 1.478 RESID 42 (L): H 8.499 8.499 8.340 0.159 RESID 43 (D): N 123.354 123.354 125.001 -1.647 RESID 43 (D): HA 4.498 4.498 4.796 -0.298 RESID 43 (D): C 175.947 175.947 176.221 -0.274 RESID 43 (D): CA 52.858 52.858 53.149 -0.291 RESID 43 (D): CB 42.221 42.221 44.748 -2.527 RESID 43 (D): H 7.789 7.789 8.758 -0.969 RESID 44 (A): N 120.147 120.147 122.557 -2.410 RESID 44 (A): HA 3.986 3.986 4.155 -0.169 RESID 44 (A): C 179.476 179.476 179.419 0.057 RESID 44 (A): CA 55.163 55.163 54.305 0.858 RESID 44 (A): CB 18.387 18.387 18.862 -0.475 RESID 44 (A): H 8.561 8.561 8.542 0.019 RESID 45 (S): N 115.037 115.037 115.682 -0.645 RESID 45 (S): HA 4.151 4.151 4.017 0.134 RESID 45 (S): C 177.191 177.191 176.445 0.746 RESID 45 (S): CA 61.629 61.629 60.861 0.768 RESID 45 (S): CB 62.804 62.804 62.635 0.169 RESID 45 (S): H 8.466 8.466 8.125 0.341 RESID 46 (F): N 125.030 125.030 120.398 4.632 RESID 46 (F): HA 4.231 4.231 4.465 -0.234 RESID 46 (F): C 176.850 176.850 177.122 -0.272 RESID 46 (F): CA 60.806 60.806 60.454 0.352 RESID 46 (F): CB 39.881 39.881 38.662 1.219 RESID 46 (F): H 8.034 8.034 7.489 0.545 RESID 47 (C): N 113.943 113.943 116.120 -2.177 RESID 47 (C): HA 4.251 4.251 4.420 -0.169 RESID 47 (C): C 176.449 176.449 175.872 0.577 RESID 47 (C): CA 53.600 53.600 58.725 -5.125 RESID 47 (C): CB 36.391 36.391 25.928 10.463 RESID 47 (C): H 7.691 7.691 7.890 -0.199 RESID 48 (R): N 119.958 119.958 121.296 -1.338 RESID 48 (R): HA 4.080 4.080 4.088 -0.008 RESID 48 (R): C 177.904 177.904 177.857 0.047 RESID 48 (R): CA 58.907 58.907 58.414 0.493 RESID 48 (R): CB 30.171 30.171 29.352 0.819 RESID 48 (R): H 7.628 7.628 7.507 0.121 RESID 49 (T): N 106.445 106.445 112.842 -6.397 RESID 49 (T): HA 4.385 4.385 4.242 0.143 RESID 49 (T): C 174.758 174.758 174.654 0.104 RESID 49 (T): CA 61.573 61.573 64.166 -2.593 RESID 49 (T): CB 68.794 68.794 68.606 0.188 RESID 49 (T): H 7.307 7.307 7.718 -0.411 RESID 50 (A): N 122.242 122.242 121.311 0.931 RESID 50 (A): HA 4.404 4.404 4.276 0.128 RESID 50 (A): C 178.554 178.554 178.983 -0.429 RESID 50 (A): CA 52.381 52.381 53.527 -1.146 RESID 50 (A): CB 18.395 18.395 19.344 -0.949 RESID 50 (A): H 7.401 7.401 7.196 0.205 RESID 51 (G): N 110.604 110.604 106.844 3.760 RESID 51 (G): CA 47.022 47.022 46.874 0.148 RESID 51 (G): H 8.285 8.285 7.935 0.350 RESID 52 (S): HA 4.382 4.382 4.397 -0.015 RESID 52 (S): C 175.774 175.774 175.106 0.668 RESID 52 (S): CA 60.803 60.803 60.617 0.186 RESID 52 (S): CB 62.827 62.827 62.926 -0.099 RESID 53 (R): N 119.682 119.682 117.356 2.326 RESID 53 (R): HA 4.880 4.880 4.976 -0.096 RESID 53 (R): C 175.796 175.796 175.875 -0.079 RESID 53 (R): CA 55.738 55.738 55.080 0.658 RESID 53 (R): CB 30.237 30.237 30.050 0.187 RESID 53 (R): H 7.894 7.894 7.929 -0.035 RESID 54 (E): N 122.318 122.318 122.359 -0.041 RESID 54 (E): HA 3.595 3.595 4.063 -0.468 RESID 54 (E): C 177.523 177.523 177.747 -0.224 RESID 54 (E): CA 61.223 61.223 60.268 0.955 RESID 54 (E): CB 28.937 28.937 29.579 -0.642 RESID 54 (E): H 7.730 7.730 8.026 -0.296 RESID 55 (K): N 118.377 118.377 118.422 -0.045 RESID 55 (K): HA 3.828 3.828 4.006 -0.178 RESID 55 (K): C 179.205 179.205 179.028 0.177 RESID 55 (K): CA 60.427 60.427 59.836 0.591 RESID 55 (K): CB 31.601 31.601 32.114 -0.513 RESID 55 (K): H 8.659 8.659 8.176 0.483 RESID 56 (D): N 121.614 121.614 119.892 1.722 RESID 56 (D): HA 4.311 4.311 4.451 -0.140 RESID 56 (D): C 177.393 177.393 178.141 -0.748 RESID 56 (D): CA 57.316 57.316 58.144 -0.828 RESID 56 (D): CB 40.423 40.423 40.464 -0.041 RESID 56 (D): H 7.646 7.646 8.062 -0.416 RESID 57 (C): N 120.345 120.345 119.690 0.655 RESID 57 (C): HA 3.601 3.601 3.807 -0.206 RESID 57 (C): C 175.772 175.772 176.514 -0.742 RESID 57 (C): CA 60.197 60.197 61.412 -1.215 RESID 57 (C): CB 33.966 33.966 25.938 8.028 RESID 57 (C): H 8.042 8.042 7.947 0.095 RESID 58 (R): N 120.293 120.293 119.392 0.901 RESID 58 (R): HA 3.676 3.676 3.959 -0.283 RESID 58 (R): C 179.633 179.633 178.653 0.980 RESID 58 (R): CA 60.386 60.386 58.992 1.394 RESID 58 (R): CB 29.841 29.841 29.370 0.471 RESID 58 (R): H 8.531 8.531 8.563 -0.032 RESID 59 (K): N 121.166 121.166 120.014 1.152 RESID 59 (K): HA 4.036 4.036 4.137 -0.101 RESID 59 (K): C 179.220 179.220 178.553 0.667 RESID 59 (K): CA 59.530 59.530 58.884 0.646 RESID 59 (K): CB 32.110 32.110 32.286 -0.176 RESID 59 (K): H 7.633 7.633 7.692 -0.059 RESID 60 (D): N 122.166 122.166 119.627 2.539 RESID 60 (D): HA 4.431 4.431 4.489 -0.058 RESID 60 (D): C 179.709 179.709 178.706 1.003 RESID 60 (D): CA 57.703 57.703 57.026 0.677 RESID 60 (D): CB 40.672 40.672 41.007 -0.335 RESID 60 (D): H 8.221 8.221 8.276 -0.055 RESID 61 (V): N 121.312 121.312 117.406 3.906 RESID 61 (V): HA 3.401 3.401 3.815 -0.414 RESID 61 (V): C 178.339 178.339 178.390 -0.051 RESID 61 (V): CA 67.133 67.133 65.812 1.321 RESID 61 (V): CB 31.657 31.657 31.478 0.179 RESID 61 (V): H 8.916 8.916 8.170 0.746 RESID 62 (Q): N 119.166 119.166 118.563 0.603 RESID 62 (Q): HA 3.942 3.942 4.138 -0.196 RESID 62 (Q): C 177.293 177.293 177.168 0.125 RESID 62 (Q): CA 58.280 58.280 57.367 0.913 RESID 62 (Q): CB 28.371 28.371 28.080 0.291 RESID 62 (Q): H 7.697 7.697 7.556 0.141 RESID 63 (A): N 118.964 118.964 119.856 -0.892 RESID 63 (A): HA 4.242 4.242 4.269 -0.027 RESID 63 (A): C 177.221 177.221 177.160 0.061 RESID 63 (A): CA 53.137 53.137 52.600 0.537 RESID 63 (A): CB 18.897 18.897 19.103 -0.206 RESID 63 (A): H 7.508 7.508 7.592 -0.084 RESID 64 (C): N 119.081 119.081 118.650 0.431 RESID 64 (C): HA 4.953 4.953 4.589 0.364 RESID 64 (C): C 172.052 172.052 174.880 -2.828 RESID 64 (C): CA 51.880 51.880 58.991 -7.111 RESID 64 (C): CB 34.328 34.328 26.753 7.575 RESID 64 (C): H 7.354 7.354 7.517 -0.163 RESID 65 (D): N 124.167 124.167 126.180 -2.013 RESID 65 (D): HA 4.325 4.325 4.528 -0.203 RESID 65 (D): C 176.496 176.496 176.986 -0.490 RESID 65 (D): CA 56.724 56.724 56.552 0.172 RESID 65 (D): CB 41.313 41.313 41.353 -0.040 RESID 65 (D): H 8.142 8.142 8.686 -0.544 RESID 66 (K): N 118.844 118.844 121.000 -2.156 RESID 66 (K): HA 4.524 4.524 4.447 0.077 RESID 66 (K): C 175.586 175.586 176.602 -1.016 RESID 66 (K): CA 55.275 55.275 55.990 -0.715 RESID 66 (K): CB 32.598 32.598 31.268 1.330 RESID 66 (K): H 7.858 7.858 8.333 -0.475 RESID 67 (K): N 126.081 126.081 120.686 5.395 RESID 67 (K): HA 3.915 3.915 4.134 -0.219 RESID 67 (K): C 174.665 174.665 174.972 -0.307 RESID 67 (K): CA 57.827 57.827 56.997 0.830 RESID 67 (K): CB 34.059 34.059 33.023 1.036 RESID 67 (K): H 8.790 8.790 7.914 0.876 RESID 68 (Y): N 114.138 114.138 116.861 -2.723 RESID 68 (Y): HA 5.259 5.259 5.125 0.134 RESID 68 (Y): C 175.767 175.767 174.622 1.145 RESID 68 (Y): CA 55.880 55.880 56.489 -0.609 RESID 68 (Y): CB 42.363 42.363 41.978 0.385 RESID 68 (Y): H 7.294 7.294 7.374 -0.080 RESID 69 (D): N 121.807 121.807 121.423 0.384 RESID 69 (D): HA 4.640 4.640 4.707 -0.067 RESID 69 (D): C 177.812 177.812 177.335 0.477 RESID 69 (D): CA 52.110 52.110 52.889 -0.779 RESID 69 (D): CB 41.440 41.440 42.575 -1.135 RESID 69 (D): H 8.995 8.995 9.083 -0.088 RESID 70 (D): N 116.686 116.686 118.591 -1.905 RESID 70 (D): HA 4.424 4.424 4.524 -0.100 RESID 70 (D): C 177.054 177.054 176.598 0.456 RESID 70 (D): CA 56.381 56.381 56.472 -0.091 RESID 70 (D): CB 40.248 40.248 40.664 -0.416 RESID 70 (D): H 8.369 8.369 8.710 -0.341 RESID 71 (Q): N 117.949 117.949 117.354 0.595 RESID 71 (Q): HA 4.456 4.456 4.469 -0.013 RESID 71 (Q): C 176.273 176.273 176.510 -0.237 RESID 71 (Q): CA 55.367 55.367 55.005 0.362 RESID 71 (Q): CB 29.330 29.330 29.597 -0.267 RESID 71 (Q): H 8.274 8.274 8.146 0.128 RESID 72 (G): N 108.369 108.369 106.581 1.788 RESID 72 (G): C 174.145 174.145 174.554 -0.409 RESID 72 (G): CA 45.823 45.823 45.261 0.562 RESID 72 (G): H 8.174 8.174 7.732 0.442 RESID 73 (R): N 121.554 121.554 118.724 2.830 RESID 73 (R): HA 4.485 4.485 4.879 -0.394 RESID 73 (R): C 176.855 176.855 175.157 1.698 RESID 73 (R): CA 55.289 55.289 53.022 2.267 RESID 73 (R): CB 30.558 30.558 32.417 -1.859 RESID 73 (R): H 8.462 8.462 9.327 -0.865 RESID 74 (E): N 122.784 122.784 119.859 2.925 RESID 74 (E): HA 4.483 4.483 4.334 0.149 RESID 74 (E): C 178.098 178.098 177.080 1.018 RESID 74 (E): CA 57.184 57.184 56.655 0.529 RESID 74 (E): CB 30.777 30.777 29.919 0.858 RESID 74 (E): H 8.703 8.703 8.617 0.086 RESID 75 (T): N 114.563 114.563 114.332 0.231 RESID 75 (T): HA 4.212 4.212 4.340 -0.128 RESID 75 (T): C 175.170 175.170 175.548 -0.378 RESID 75 (T): CA 60.589 60.589 60.859 -0.270 RESID 75 (T): CB 70.952 70.952 69.898 1.054 RESID 75 (T): H 7.717 7.717 7.982 -0.265 RESID 76 (A): N 122.097 122.097 122.485 -0.388 RESID 76 (A): HA 4.038 4.038 4.040 -0.002 RESID 76 (A): C 181.906 181.906 179.253 2.653 RESID 76 (A): CA 55.654 55.654 55.043 0.611 RESID 76 (A): CB 17.993 17.993 17.979 0.014 RESID 76 (A): H 8.734 8.734 8.469 0.265 RESID 77 (C): N 115.347 115.347 116.956 -1.609 RESID 77 (C): HA 4.480 4.480 4.246 0.234 RESID 77 (C): C 176.299 176.299 176.832 -0.533 RESID 77 (C): CA 57.701 57.701 60.333 -2.632 RESID 77 (C): CB 35.631 35.631 25.770 9.861 RESID 77 (C): H 9.073 9.073 8.092 0.981 RESID 78 (A): N 128.517 128.517 122.641 5.876 RESID 78 (A): HA 3.855 3.855 3.909 -0.054 RESID 78 (A): C 178.736 178.736 179.096 -0.360 RESID 78 (A): CA 55.633 55.633 54.828 0.805 RESID 78 (A): CB 19.191 19.191 17.990 1.201 RESID 78 (A): H 7.174 7.174 7.861 -0.687 RESID 79 (K): N 118.706 118.706 118.157 0.549 RESID 79 (K): HA 3.803 3.803 4.109 -0.306 RESID 79 (K): C 179.611 179.611 178.618 0.993 RESID 79 (K): CA 59.725 59.725 58.339 1.386 RESID 79 (K): CB 32.653 32.653 32.273 0.380 RESID 79 (K): H 8.313 8.313 7.887 0.426 RESID 80 (G): N 104.822 104.822 106.979 -2.157 RESID 80 (G): C 176.504 176.504 175.895 0.609 RESID 80 (G): CA 46.839 46.839 46.816 0.023 RESID 80 (G): H 8.175 8.175 7.510 0.665 RESID 81 (I): N 123.697 123.697 122.721 0.976 RESID 81 (I): HA 3.795 3.795 3.813 -0.018 RESID 81 (I): C 177.334 177.334 177.572 -0.238 RESID 81 (I): CA 65.281 65.281 64.564 0.717 RESID 81 (I): CB 38.335 38.335 37.999 0.336 RESID 81 (I): H 7.590 7.590 7.081 0.509 RESID 82 (R): N 118.161 118.161 118.125 0.036 RESID 82 (R): HA 3.935 3.935 3.929 0.006 RESID 82 (R): C 178.662 178.662 178.439 0.223 RESID 82 (R): CA 59.702 59.702 59.398 0.304 RESID 82 (R): CB 29.899 29.899 29.526 0.374 RESID 82 (R): H 7.569 7.569 7.599 -0.030 RESID 83 (E): N 115.085 115.085 119.296 -4.211 RESID 83 (E): HA 4.031 4.031 4.274 -0.243 RESID 83 (E): C 178.224 178.224 178.989 -0.765 RESID 83 (E): CA 58.304 58.304 58.522 -0.218 RESID 83 (E): CB 30.031 30.031 29.283 0.748 RESID 83 (E): H 7.786 7.786 7.687 0.099 RESID 84 (K): N 119.183 119.183 121.390 -2.207 RESID 84 (K): HA 3.830 3.830 3.874 -0.044 RESID 84 (K): C 177.933 177.933 179.096 -1.163 RESID 84 (K): CA 59.043 59.043 59.190 -0.147 RESID 84 (K): CB 33.650 33.650 32.481 1.169 RESID 84 (K): H 7.968 7.968 8.207 -0.239 RESID 85 (Y): N 113.663 113.663 115.175 -1.512 RESID 85 (Y): HA 4.703 4.703 4.594 0.109 RESID 85 (Y): C 174.729 174.729 174.752 -0.023 RESID 85 (Y): CA 57.202 57.202 56.515 0.687 RESID 85 (Y): CB 37.902 37.902 36.916 0.986 RESID 85 (Y): H 7.562 7.562 7.534 0.028 RESID 86 (K): N 121.862 121.862 123.725 -1.863 RESID 86 (K): HA 4.512 4.512 4.179 0.333 RESID 86 (K): CA 54.942 54.942 55.204 -0.262 RESID 86 (K): CB 32.102 32.102 32.864 -0.762 RESID 86 (K): H 7.222 7.222 7.320 -0.098 RESID 87 (P): HA 4.323 4.323 4.559 -0.236 RESID 87 (P): C 176.576 176.576 176.179 0.397 RESID 87 (P): CA 63.020 63.020 62.095 0.925 RESID 87 (P): CB 32.240 32.240 32.704 -0.464 RESID 88 (A): N 125.029 125.029 123.517 1.512 RESID 88 (A): HA 4.254 4.254 4.345 -0.091 RESID 88 (A): C 177.301 177.301 176.442 0.859 RESID 88 (A): CA 52.281 52.281 52.158 0.123 RESID 88 (A): CB 19.202 19.202 17.448 1.754 RESID 88 (A): H 8.329 8.329 8.016 0.313 RESID 89 (V): N 121.843 121.843 118.532 3.311 RESID 89 (V): HA 3.944 3.944 5.075 -1.131 RESID 89 (V): C 174.791 174.791 175.465 -0.674 RESID 89 (V): CA 61.981 61.981 59.586 2.395 RESID 89 (V): CB 33.485 33.485 35.306 -1.821 RESID 89 (V): H 8.075 8.075 7.618 0.457 RESID 90 (V): N 125.399 125.399 120.498 4.901 RESID 90 (V): HA 4.138 4.138 4.106 0.032 RESID 90 (V): C 174.340 174.340 174.800 -0.460 RESID 90 (V): CA 61.162 61.162 63.312 -2.150 RESID 90 (V): CB 33.866 33.866 30.495 3.371 RESID 90 (V): H 8.229 8.229 8.426 -0.197 RESID 91 (Y): N 124.848 124.848 126.205 -1.357 RESID 91 (Y): HA 4.771 4.771 4.673 0.098 RESID 91 (Y): C 176.658 176.658 175.418 1.240 RESID 91 (Y): CA 58.084 58.084 57.199 0.885 RESID 91 (Y): CB 41.535 41.535 42.981 -1.446 RESID 91 (Y): H 9.145 9.145 7.871 1.274 RESID 92 (G): N 106.185 106.185 107.858 -1.673 RESID 92 (G): C 175.681 175.681 174.956 0.725 RESID 92 (G): CA 43.975 43.975 43.977 -0.002 RESID 92 (G): H 8.730 8.730 9.061 -0.331 RESID 93 (Y): N 121.815 121.815 122.019 -0.204 RESID 93 (Y): HA 3.975 3.975 4.333 -0.358 RESID 93 (Y): C 176.035 176.035 175.353 0.682 RESID 93 (Y): CA 61.046 61.046 59.349 1.697 RESID 93 (Y): CB 38.425 38.425 37.739 0.686 RESID 93 (Y): H 8.711 8.711 8.748 -0.037 RESID 94 (D): N 115.507 115.507 117.264 -1.757 RESID 94 (D): HA 4.288 4.288 4.507 -0.219 RESID 94 (D): C 177.063 177.063 177.422 -0.359 RESID 94 (D): CA 53.011 53.011 53.285 -0.274 RESID 94 (D): CB 40.167 40.167 39.494 0.673 RESID 94 (D): H 8.010 8.010 7.554 0.456 RESID 95 (G): N 107.196 107.196 108.159 -0.963 RESID 95 (G): C 173.936 173.936 174.381 -0.445 RESID 95 (G): CA 45.392 45.392 44.929 0.463 RESID 95 (G): H 7.986 7.986 8.241 -0.255 RESID 96 (K): N 121.258 121.258 122.131 -0.873 RESID 96 (K): HA 4.784 4.784 4.476 0.308 RESID 96 (K): CA 54.114 54.114 54.321 -0.207 RESID 96 (K): CB 31.762 31.762 32.552 -0.790 RESID 96 (K): H 7.877 7.877 7.474 0.403 RESID 97 (P): C 177.170 177.170 174.958 2.212 RESID 97 (P): CA 63.137 63.137 62.023 1.114 RESID 97 (P): CB 32.240 32.240 29.771 2.469 RESID 98 (L): N 123.503 123.503 118.363 5.140 RESID 98 (L): HA 4.360 4.360 4.516 -0.156 RESID 98 (L): C 176.354 176.354 176.120 0.234 RESID 98 (L): CA 53.927 53.927 52.921 1.006 RESID 98 (L): CB 42.272 42.272 43.695 -1.423 RESID 98 (L): H 8.850 8.850 7.416 1.434 RESID 99 (D): N 122.212 122.212 120.774 1.438 RESID 99 (D): HA 4.597 4.597 4.658 -0.061 RESID 99 (D): C 175.819 175.819 176.185 -0.366 RESID 99 (D): CA 53.856 53.856 53.023 0.833 RESID 99 (D): CB 40.989 40.989 42.642 -1.653 RESID 99 (D): H 8.517 8.517 8.277 0.240 RESID 100 (L): N 125.874 125.874 115.432 10.442 RESID 100 (L): HA 4.366 4.366 4.016 0.350 RESID 100 (L): C 178.426 178.426 177.987 0.439 RESID 100 (L): CA 53.631 53.631 54.958 -1.327 RESID 100 (L): CB 40.676 40.676 40.136 0.539 RESID 100 (L): H 8.281 8.281 8.722 -0.441 RESID 101 (G): N 110.604 110.604 108.028 2.576 RESID 101 (G): C 176.936 176.936 175.211 1.725 RESID 101 (G): CA 47.827 47.827 47.163 0.664 RESID 101 (G): H 8.914 8.914 8.692 0.222 RESID 102 (F): N 117.639 117.639 117.477 0.162 RESID 102 (F): HA 4.381 4.381 4.848 -0.467 RESID 102 (F): C 177.878 177.878 174.878 3.000 RESID 102 (F): CA 59.139 59.139 57.725 1.414 RESID 102 (F): CB 36.935 36.935 39.375 -2.440 RESID 102 (F): H 7.992 7.992 8.196 -0.204 RESID 103 (C): N 121.136 121.136 118.534 2.602 RESID 103 (C): HA 4.385 4.385 4.866 -0.481 RESID 103 (C): C 172.780 172.780 176.770 -3.990 RESID 103 (C): CA 53.696 53.696 58.969 -5.273 RESID 103 (C): CB 34.237 34.237 28.933 5.304 RESID 103 (C): H 7.362 7.362 7.901 -0.539 RESID 104 (T): N 114.773 114.773 118.865 -4.092 RESID 104 (T): HA 3.984 3.984 4.065 -0.081 RESID 104 (T): C 176.624 176.624 175.606 1.018 RESID 104 (T): CA 65.180 65.180 65.629 -0.449 RESID 104 (T): CB 69.062 69.062 68.586 0.476 RESID 104 (T): H 7.864 7.864 8.466 -0.602 RESID 105 (L): N 119.785 119.785 115.164 4.621 RESID 105 (L): HA 4.331 4.331 4.657 -0.326 RESID 105 (L): C 177.208 177.208 176.040 1.168 RESID 105 (L): CA 55.453 55.453 54.615 0.838 RESID 105 (L): CB 41.293 41.293 41.080 0.213 RESID 105 (L): H 7.238 7.238 7.760 -0.522 RESID 106 (A): N 119.309 119.309 122.663 -3.354 RESID 106 (A): HA 4.527 4.527 4.719 -0.192 RESID 106 (A): C 178.769 178.769 177.494 1.275 RESID 106 (A): CA 52.049 52.049 51.446 0.603 RESID 106 (A): CB 18.820 18.820 19.563 -0.743 RESID 106 (A): H 7.432 7.432 7.888 -0.456 RESID 107 (G): N 109.793 109.793 111.860 -2.067 RESID 107 (G): CA 47.119 47.119 46.975 0.144 RESID 107 (G): H 7.918 7.918 8.839 -0.921 RESID 108 (I): HA 4.266 4.266 3.847 0.419 RESID 108 (I): CA 63.263 63.263 63.245 0.018 RESID 108 (I): CB 38.261 38.261 38.078 0.183 RESID 109 (R): HA 4.755 4.755 4.178 0.577 RESID 109 (R): C 181.344 181.344 178.219 3.125 RESID 109 (R): CA 55.939 55.939 58.182 -2.243 RESID 109 (R): CB 30.283 30.283 29.733 0.550 RESID 110 (E): N 122.944 122.944 121.192 1.752 RESID 110 (E): HA 3.617 3.617 4.122 -0.505 RESID 110 (E): C 177.797 177.797 178.530 -0.733 RESID 110 (E): CA 60.728 60.728 59.585 1.143 RESID 110 (E): CB 28.871 28.871 29.506 -0.635 RESID 110 (E): H 8.003 8.003 7.829 0.174 RESID 111 (V): N 117.101 117.101 118.529 -1.428 RESID 111 (V): HA 3.511 3.511 3.648 -0.137 RESID 111 (V): C 177.710 177.710 178.094 -0.384 RESID 111 (V): CA 66.430 66.430 65.774 0.656 RESID 111 (V): CB 31.213 31.213 31.654 -0.441 RESID 111 (V): H 8.106 8.106 7.437 0.669 RESID 112 (D): N 122.242 122.242 119.160 3.082 RESID 112 (D): HA 4.304 4.304 4.480 -0.176 RESID 112 (D): C 176.912 176.912 178.430 -1.518 RESID 112 (D): CA 57.417 57.417 56.777 0.640 RESID 112 (D): CB 40.476 40.476 40.826 -0.350 RESID 112 (D): H 7.401 7.401 7.935 -0.534 RESID 113 (C): N 120.819 120.819 117.328 3.491 RESID 113 (C): HA 3.309 3.309 4.163 -0.854 RESID 113 (C): C 175.270 175.270 176.981 -1.711 RESID 113 (C): CA 59.759 59.759 61.532 -1.773 RESID 113 (C): CB 33.835 33.835 26.500 7.335 RESID 113 (C): H 7.785 7.785 8.573 -0.788 RESID 114 (R): N 118.654 118.654 120.252 -1.598 RESID 114 (R): HA 3.641 3.641 4.086 -0.445 RESID 114 (R): C 179.018 179.018 178.274 0.744 RESID 114 (R): CA 60.193 60.193 59.080 1.113 RESID 114 (R): CB 29.713 29.713 29.567 0.146 RESID 114 (R): H 8.142 8.142 7.746 0.396 RESID 115 (K): N 120.964 120.964 119.453 1.511 RESID 115 (K): HA 4.030 4.030 4.149 -0.119 RESID 115 (K): C 180.092 180.092 178.001 2.091 RESID 115 (K): CA 59.568 59.568 58.851 0.717 RESID 115 (K): CB 32.221 32.221 32.403 -0.182 RESID 115 (K): H 7.936 7.936 7.676 0.260 RESID 116 (D): N 121.690 121.690 119.127 2.563 RESID 116 (D): HA 4.513 4.513 4.606 -0.093 RESID 116 (D): C 179.419 179.419 178.255 1.164 RESID 116 (D): CA 57.237 57.237 56.978 0.259 RESID 116 (D): CB 40.648 40.648 41.194 -0.546 RESID 116 (D): H 8.558 8.558 8.109 0.449 RESID 117 (A): N 122.784 122.784 122.534 0.250 RESID 117 (A): HA 4.023 4.023 4.083 -0.060 RESID 117 (A): C 178.789 178.789 179.639 -0.850 RESID 117 (A): CA 55.051 55.051 54.796 0.255 RESID 117 (A): CB 19.175 19.175 18.473 0.702 RESID 117 (A): H 8.703 8.703 8.144 0.559 RESID 118 (Q): N 115.510 115.510 117.178 -1.668 RESID 118 (Q): HA 3.944 3.944 4.055 -0.111 RESID 118 (Q): C 178.745 178.745 178.083 0.662 RESID 118 (Q): CA 58.482 58.482 58.035 0.447 RESID 118 (Q): CB 28.397 28.397 28.053 0.344 RESID 118 (Q): H 7.664 7.664 8.449 -0.785 RESID 119 (T): N 110.110 110.110 113.626 -3.516 RESID 119 (T): HA 4.237 4.237 4.200 0.037 RESID 119 (T): C 175.861 175.861 176.101 -0.240 RESID 119 (T): CA 64.604 64.604 63.869 0.735 RESID 119 (T): CB 69.716 69.716 68.835 0.881 RESID 119 (T): H 7.726 7.726 7.713 0.013 RESID 120 (C): N 118.523 118.523 122.547 -4.024 RESID 120 (C): HA 4.733 4.733 4.344 0.389 RESID 120 (C): C 175.165 175.165 175.141 0.024 RESID 120 (C): CA 52.973 52.973 59.487 -6.514 RESID 120 (C): CB 36.731 36.731 24.733 11.998 RESID 120 (C): H 7.756 7.756 7.993 -0.237 RESID 121 (D): N 119.081 119.081 122.493 -3.412 RESID 121 (D): HA 4.678 4.678 4.323 0.355 RESID 121 (D): CA 56.224 56.224 57.292 -1.068 RESID 121 (D): CB 42.731 42.731 40.799 1.932 RESID 121 (D): H 7.354 7.354 8.537 -1.183 RESID 122 (K): HA 3.575 3.575 4.453 -0.878 RESID 122 (K): C 175.510 175.510 178.486 -2.976 RESID 122 (K): CA 57.839 57.839 57.111 0.728 RESID 122 (K): CB 30.750 30.750 33.233 -2.483 RESID 123 (K): N 119.980 119.980 119.749 0.231 RESID 123 (K): HA 4.294 4.294 4.539 -0.245 RESID 123 (K): C 176.968 176.968 177.909 -0.941 RESID 123 (K): CA 55.904 55.904 57.514 -1.610 RESID 123 (K): CB 33.232 33.232 33.806 -0.574 RESID 123 (K): H 7.799 7.799 8.174 -0.375 RESID 124 (Y): N 122.378 122.378 122.188 0.190 RESID 124 (Y): HA 3.895 3.895 4.093 -0.198 RESID 124 (Y): C 177.126 177.126 177.428 -0.302 RESID 124 (Y): CA 60.211 60.211 61.351 -1.140 RESID 124 (Y): CB 38.271 38.271 38.643 -0.372 RESID 124 (Y): H 8.536 8.536 8.268 0.268 RESID 125 (E): N 118.610 118.610 116.836 1.774 RESID 125 (E): HA 4.268 4.268 4.144 0.124 RESID 125 (E): C 177.387 177.387 178.638 -1.251 RESID 125 (E): CA 55.759 55.759 57.652 -1.893 RESID 125 (E): CB 27.321 27.321 29.242 -1.921 RESID 125 (E): H 8.385 8.385 8.570 -0.185 RESID 126 (S): N 115.949 115.949 117.107 -1.158 RESID 126 (S): HA 3.959 3.959 4.212 -0.253 RESID 126 (S): C 176.047 176.047 175.927 0.120 RESID 126 (S): CA 62.439 62.439 61.664 0.775 RESID 126 (S): CB 63.299 63.299 63.176 0.123 RESID 126 (S): H 7.823 7.823 7.882 -0.059 RESID 127 (D): N 120.920 120.920 122.341 -1.421 RESID 127 (D): HA 4.407 4.407 4.221 0.186 RESID 127 (D): C 178.234 178.234 177.971 0.263 RESID 127 (D): CA 57.411 57.411 57.636 -0.225 RESID 127 (D): CB 39.716 39.716 40.776 -1.060 RESID 127 (D): H 8.683 8.683 7.647 1.036 RESID 128 (K): N 121.753 121.753 118.715 3.038 RESID 128 (K): HA 4.004 4.004 3.951 0.053 RESID 128 (K): C 179.395 179.395 178.831 0.564 RESID 128 (K): CA 59.471 59.471 58.851 0.620 RESID 128 (K): CB 32.401 32.401 31.767 0.634 RESID 128 (K): H 7.771 7.771 7.640 0.131 RESID 129 (C): N 120.109 120.109 120.500 -0.391 RESID 129 (C): HA 4.194 4.194 4.182 0.012 RESID 129 (C): C 176.779 176.779 176.801 -0.022 RESID 129 (C): CA 59.790 59.790 62.119 -2.329 RESID 129 (C): CB 36.879 36.879 25.900 10.979 RESID 129 (C): H 7.973 7.973 7.930 0.043 RESID 130 (L): N 121.804 121.804 121.636 0.168 RESID 130 (L): HA 4.090 4.090 3.949 0.141 RESID 130 (L): C 179.373 179.373 178.725 0.648 RESID 130 (L): CA 57.368 57.368 58.261 -0.893 RESID 130 (L): CB 42.098 42.098 41.197 0.902 RESID 130 (L): H 8.666 8.666 8.554 0.112 RESID 131 (N): N 118.535 118.535 116.759 1.776 RESID 131 (N): HA 4.238 4.238 4.360 -0.122 RESID 131 (N): C 177.830 177.830 177.609 0.221 RESID 131 (N): CA 56.256 56.256 56.288 -0.032 RESID 131 (N): CB 37.817 37.817 37.813 0.004 RESID 131 (N): H 8.438 8.438 8.119 0.319 RESID 132 (A): N 121.485 121.485 122.790 -1.305 RESID 132 (A): HA 4.219 4.219 4.170 0.049 RESID 132 (A): C 180.726 180.726 179.654 1.072 RESID 132 (A): CA 54.963 54.963 54.503 0.460 RESID 132 (A): CB 17.821 17.821 18.739 -0.918 RESID 132 (A): H 7.541 7.541 7.300 0.241 RESID 133 (I): N 120.979 120.979 118.896 2.083 RESID 133 (I): HA 3.931 3.931 3.490 0.441 RESID 133 (I): C 178.114 178.114 177.665 0.449 RESID 133 (I): CA 63.353 63.353 64.328 -0.975 RESID 133 (I): CB 36.454 36.454 37.609 -1.155 RESID 133 (I): H 7.551 7.551 8.396 -0.845 RESID 134 (K): N 121.415 121.415 118.647 2.768 RESID 134 (K): HA 3.588 3.588 4.101 -0.513 RESID 134 (K): C 179.561 179.561 178.643 0.918 RESID 134 (K): CA 60.108 60.108 59.327 0.782 RESID 134 (K): CB 32.161 32.161 31.913 0.248 RESID 134 (K): H 8.414 8.414 8.182 0.232 RESID 135 (E): N 116.099 116.099 118.244 -2.145 RESID 135 (E): HA 3.929 3.929 4.194 -0.265 RESID 135 (E): C 178.239 178.239 177.979 0.260 RESID 135 (E): CA 58.646 58.646 58.393 0.253 RESID 135 (E): CB 29.638 29.638 28.388 1.250 RESID 135 (E): H 7.473 7.473 8.207 -0.734 RESID 136 (K): N 119.805 119.805 117.891 1.914 RESID 136 (K): HA 3.906 3.906 4.113 -0.207 RESID 136 (K): C 177.600 177.600 176.795 0.805 RESID 136 (K): CA 58.749 58.749 57.162 1.587 RESID 136 (K): CB 33.238 33.238 32.074 1.164 RESID 136 (K): H 7.540 7.540 7.419 0.121 RESID 137 (Y): N 114.768 114.768 116.146 -1.378 RESID 137 (Y): HA 4.523 4.523 4.592 -0.069 RESID 137 (Y): C 174.690 174.690 175.004 -0.314 RESID 137 (Y): CA 58.359 58.359 56.867 1.492 RESID 137 (Y): CB 38.328 38.328 38.338 -0.010 RESID 137 (Y): H 7.488 7.488 7.243 0.245 RESID 138 (K): N 123.694 123.694 123.450 0.244 RESID 138 (K): HA 4.501 4.501 4.624 -0.123 RESID 138 (K): CA 55.282 55.282 53.151 2.131 RESID 138 (K): CB 32.124 32.124 34.119 -1.995 RESID 138 (K): H 7.217 7.217 7.091 0.126 RESID 139 (P): HA 4.452 4.452 4.543 -0.091 RESID 139 (P): C 176.974 176.974 176.702 0.272 RESID 139 (P): CA 63.189 63.189 62.899 0.290 RESID 139 (P): CB 32.251 32.251 31.352 0.899 RESID 140 (V): N 121.098 121.098 120.040 1.058 RESID 140 (V): HA 4.102 4.102 4.305 -0.203 RESID 140 (V): C 176.207 176.207 176.446 -0.239 RESID 140 (V): CA 62.356 62.356 61.952 0.404 RESID 140 (V): CB 33.256 33.256 32.105 1.151 RESID 140 (V): H 8.272 8.272 7.933 0.339 RESID 141 (V): N 124.167 124.167 121.020 3.147 RESID 141 (V): HA 4.122 4.122 4.138 -0.016 RESID 141 (V): C 175.415 175.415 175.675 -0.260 RESID 141 (V): CA 61.731 61.731 62.485 -0.754 RESID 141 (V): CB 33.145 33.145 32.702 0.443 RESID 141 (V): H 8.142 8.142 7.535 0.607 RESID 142 (D): N 126.737 126.737 129.319 -2.582 RESID 142 (D): HA 4.812 4.812 4.841 -0.029 RESID 142 (D): CA 52.217 52.217 52.123 0.093 RESID 142 (D): CB 41.368 41.368 41.940 -0.571 RESID 142 (D): H 8.419 8.419 8.394 0.025 RESID 143 (P): HA 4.411 4.411 4.321 0.090 RESID 143 (P): C 176.662 176.662 175.914 0.748 RESID 143 (P): CA 63.247 63.247 63.189 0.058 RESID 143 (P): CB 32.310 32.310 32.398 -0.088 RESID 144 (N): N 119.287 119.287 121.579 -2.292 RESID 144 (N): HA 4.947 4.947 4.569 0.378 RESID 144 (N): CA 51.633 51.633 52.334 -0.701 RESID 144 (N): CB 38.859 38.859 38.119 0.740 RESID 144 (N): H 8.432 8.432 8.316 0.116 RESID 145 (P): HA 4.680 4.680 4.737 -0.057 RESID 145 (P): CA 61.640 61.640 61.829 -0.189 RESID 145 (P): CB 30.918 30.918 31.311 -0.393 RESID 146 (P): HA 4.377 4.377 4.506 -0.129 RESID 146 (P): C 175.876 175.876 175.592 0.284 RESID 146 (P): CA 63.174 63.174 62.847 0.327 RESID 146 (P): CB 31.939 31.939 32.399 -0.460 N HA C CA CB H RESID 28 (V): -3.091 -0.056 1.363 -0.362 -1.082 0.002 RESID 29 (F): -2.242 -0.050 -0.655 0.048 -0.102 -0.136 RESID 30 (D): -2.141 0.140 ----- -0.409 -1.433 -0.252 RESID 31 (P): ----- -0.057 ----- -0.407 -0.540 ----- RESID 32 (P): ----- 0.042 0.559 -0.214 -0.248 ----- RESID 33 (T): -2.101 -0.373 0.738 0.768 -2.153 0.012 RESID 34 (Q): -1.232 -0.202 1.152 0.592 2.041 -0.355 RESID 35 (Y): 1.069 0.002 2.344 1.478 -1.478 0.815 RESID 36 (G): 0.484 ----- 1.559 0.651 ----- 0.990 RESID 37 (Y): 4.576 -0.428 1.547 4.248 -0.850 1.236 RESID 38 (D): -0.075 -0.090 -0.012 0.372 1.079 -0.378 RESID 39 (G): -7.843 ----- 0.525 0.540 ----- -0.408 RESID 40 (K): -0.513 -0.411 ----- 0.141 -2.413 -0.742 RESID 41 (P): ----- 0.183 -0.172 -0.052 -0.133 ----- RESID 42 (L): -0.250 -0.101 -1.506 -0.596 1.478 0.159 RESID 43 (D): -1.647 -0.298 -0.274 -0.291 -2.527 -0.969 RESID 44 (A): -2.410 -0.169 0.057 0.858 -0.475 0.019 RESID 45 (S): -0.645 0.134 0.746 0.768 0.169 0.341 RESID 46 (F): 4.632 -0.234 -0.272 0.352 1.219 0.545 RESID 47 (C): -2.177 -0.169 0.577 -5.125 10.463 -0.199 RESID 48 (R): -1.338 -0.008 0.047 0.493 0.819 0.121 RESID 49 (T): -6.397 0.143 0.104 -2.593 0.188 -0.411 RESID 50 (A): 0.931 0.128 -0.429 -1.146 -0.949 0.205 RESID 51 (G): 3.760 ----- ----- 0.148 ----- 0.350 RESID 52 (S): ----- -0.015 0.668 0.186 -0.099 ----- RESID 53 (R): 2.326 -0.096 -0.079 0.658 0.187 -0.035 RESID 54 (E): -0.041 -0.468 -0.224 0.955 -0.642 -0.296 RESID 55 (K): -0.045 -0.178 0.177 0.591 -0.513 0.483 RESID 56 (D): 1.722 -0.140 -0.748 -0.828 -0.041 -0.416 RESID 57 (C): 0.655 -0.206 -0.742 -1.215 8.028 0.095 RESID 58 (R): 0.901 -0.283 0.980 1.394 0.471 -0.032 RESID 59 (K): 1.152 -0.101 0.667 0.646 -0.176 -0.059 RESID 60 (D): 2.539 -0.058 1.003 0.677 -0.335 -0.055 RESID 61 (V): 3.906 -0.414 -0.051 1.321 0.179 0.746 RESID 62 (Q): 0.603 -0.196 0.125 0.913 0.291 0.141 RESID 63 (A): -0.892 -0.027 0.061 0.537 -0.206 -0.084 RESID 64 (C): 0.431 0.364 -2.828 -7.111 7.575 -0.163 RESID 65 (D): -2.013 -0.203 -0.490 0.172 -0.040 -0.544 RESID 66 (K): -2.156 0.077 -1.016 -0.715 1.330 -0.475 RESID 67 (K): 5.395 -0.219 -0.307 0.830 1.036 0.876 RESID 68 (Y): -2.723 0.134 1.145 -0.609 0.385 -0.080 RESID 69 (D): 0.384 -0.067 0.477 -0.779 -1.135 -0.088 RESID 70 (D): -1.905 -0.100 0.456 -0.091 -0.416 -0.341 RESID 71 (Q): 0.595 -0.013 -0.237 0.362 -0.267 0.128 RESID 72 (G): 1.788 ----- -0.409 0.562 ----- 0.442 RESID 73 (R): 2.830 -0.394 1.698 2.267 -1.859 -0.865 RESID 74 (E): 2.925 0.149 1.018 0.529 0.858 0.086 RESID 75 (T): 0.231 -0.128 -0.378 -0.270 1.054 -0.265 RESID 76 (A): -0.388 -0.002 2.653 0.611 0.014 0.265 RESID 77 (C): -1.609 0.234 -0.533 -2.632 9.861 0.981 RESID 78 (A): 5.876 -0.054 -0.360 0.805 1.201 -0.687 RESID 79 (K): 0.549 -0.306 0.993 1.386 0.380 0.426 RESID 80 (G): -2.157 ----- 0.609 0.023 ----- 0.665 RESID 81 (I): 0.976 -0.018 -0.238 0.717 0.336 0.509 RESID 82 (R): 0.036 0.006 0.223 0.304 0.374 -0.030 RESID 83 (E): -4.211 -0.243 -0.765 -0.218 0.748 0.099 RESID 84 (K): -2.207 -0.044 -1.163 -0.147 1.169 -0.239 RESID 85 (Y): -1.512 0.109 -0.023 0.687 0.986 0.028 RESID 86 (K): -1.863 0.333 ----- -0.262 -0.762 -0.098 RESID 87 (P): ----- -0.236 0.397 0.925 -0.464 ----- RESID 88 (A): 1.512 -0.091 0.859 0.123 1.754 0.313 RESID 89 (V): 3.311 -1.131 -0.674 2.395 -1.821 0.457 RESID 90 (V): 4.901 0.032 -0.460 -2.150 3.371 -0.197 RESID 91 (Y): -1.357 0.098 1.240 0.885 -1.446 1.274 RESID 92 (G): -1.673 ----- 0.725 -0.002 ----- -0.331 RESID 93 (Y): -0.204 -0.358 0.682 1.697 0.686 -0.037 RESID 94 (D): -1.757 -0.219 -0.359 -0.274 0.673 0.456 RESID 95 (G): -0.963 ----- -0.445 0.463 ----- -0.255 RESID 96 (K): -0.873 0.308 ----- -0.207 -0.790 0.403 RESID 97 (P): ----- ----- 2.212 1.114 2.469 ----- RESID 98 (L): 5.140 -0.156 0.234 1.006 -1.423 1.434 RESID 99 (D): 1.438 -0.061 -0.366 0.833 -1.653 0.240 RESID 100 (L): 10.442 0.350 0.439 -1.327 0.539 -0.441 RESID 101 (G): 2.576 ----- 1.725 0.664 ----- 0.222 RESID 102 (F): 0.162 -0.467 3.000 1.414 -2.440 -0.204 RESID 103 (C): 2.602 -0.481 -3.990 -5.273 5.304 -0.539 RESID 104 (T): -4.092 -0.081 1.018 -0.449 0.476 -0.602 RESID 105 (L): 4.621 -0.326 1.168 0.838 0.213 -0.522 RESID 106 (A): -3.354 -0.192 1.275 0.603 -0.743 -0.456 RESID 107 (G): -2.067 ----- ----- 0.144 ----- -0.921 RESID 108 (I): ----- 0.419 ----- 0.018 0.183 ----- RESID 109 (R): ----- 0.577 3.125 -2.243 0.550 ----- RESID 110 (E): 1.752 -0.505 -0.733 1.143 -0.635 0.174 RESID 111 (V): -1.428 -0.137 -0.384 0.656 -0.441 0.669 RESID 112 (D): 3.082 -0.176 -1.518 0.640 -0.350 -0.534 RESID 113 (C): 3.491 -0.854 -1.711 -1.773 7.335 -0.788 RESID 114 (R): -1.598 -0.445 0.744 1.113 0.146 0.396 RESID 115 (K): 1.511 -0.119 2.091 0.717 -0.182 0.260 RESID 116 (D): 2.563 -0.093 1.164 0.259 -0.546 0.449 RESID 117 (A): 0.250 -0.060 -0.850 0.255 0.702 0.559 RESID 118 (Q): -1.668 -0.111 0.662 0.447 0.344 -0.785 RESID 119 (T): -3.516 0.037 -0.240 0.735 0.881 0.013 RESID 120 (C): -4.024 0.389 0.024 -6.514 11.998 -0.237 RESID 121 (D): -3.412 0.355 ----- -1.068 1.932 -1.183 RESID 122 (K): ----- -0.878 -2.976 0.728 -2.483 ----- RESID 123 (K): 0.231 -0.245 -0.941 -1.610 -0.574 -0.375 RESID 124 (Y): 0.190 -0.198 -0.302 -1.140 -0.372 0.268 RESID 125 (E): 1.774 0.124 -1.251 -1.893 -1.921 -0.185 RESID 126 (S): -1.158 -0.253 0.120 0.775 0.123 -0.059 RESID 127 (D): -1.421 0.186 0.263 -0.225 -1.060 1.036 RESID 128 (K): 3.038 0.053 0.564 0.620 0.634 0.131 RESID 129 (C): -0.391 0.012 -0.022 -2.329 10.979 0.043 RESID 130 (L): 0.168 0.141 0.648 -0.893 0.902 0.112 RESID 131 (N): 1.776 -0.122 0.221 -0.032 0.004 0.319 RESID 132 (A): -1.305 0.049 1.072 0.460 -0.918 0.241 RESID 133 (I): 2.083 0.441 0.449 -0.975 -1.155 -0.845 RESID 134 (K): 2.768 -0.513 0.918 0.782 0.248 0.232 RESID 135 (E): -2.145 -0.265 0.260 0.253 1.250 -0.734 RESID 136 (K): 1.914 -0.207 0.805 1.587 1.164 0.121 RESID 137 (Y): -1.378 -0.069 -0.314 1.492 -0.010 0.245 RESID 138 (K): 0.244 -0.123 ----- 2.131 -1.995 0.126 RESID 139 (P): ----- -0.091 0.272 0.290 0.899 ----- RESID 140 (V): 1.058 -0.203 -0.239 0.404 1.151 0.339 RESID 141 (V): 3.147 -0.016 -0.260 -0.754 0.443 0.607 RESID 142 (D): -2.582 -0.029 ----- 0.093 -0.571 0.025 RESID 143 (P): ----- 0.090 0.748 0.058 -0.088 ----- RESID 144 (N): -2.292 0.378 ----- -0.701 0.740 0.116 RESID 145 (P): ----- -0.057 ----- -0.189 -0.393 ----- RESID 146 (P): ----- -0.129 0.284 0.327 -0.460 ----- DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 107 Average Difference: -0.138 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 128 Average Difference: 0.061 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 107 Average Difference: -0.211 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 120 Average Difference: 0.002 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 2.680 ppm Count: 111 Average Difference: -0.601 +/- 2.624 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 107 Average Difference: -0.031 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 121.001 0.040 RESID 27 (D): HA 4.638 4.638 4.892 -0.254 RESID 27 (D): C 175.878 175.878 175.350 0.528 RESID 27 (D): CA 54.382 54.382 54.336 0.046 RESID 27 (D): CB 41.729 41.729 42.027 -0.298 RESID 27 (D): H 8.639 8.639 8.507 0.132 RESID 28 (V): N 119.901 119.901 121.482 -1.581 RESID 28 (V): HA 4.033 4.033 3.943 0.090 RESID 28 (V): C 175.521 175.521 174.958 0.563 RESID 28 (V): CA 62.216 62.216 62.871 -0.655 RESID 28 (V): CB 33.003 33.003 31.958 1.045 RESID 28 (V): H 8.113 8.113 8.099 0.014 RESID 29 (F): N 123.707 123.707 123.399 0.308 RESID 29 (F): HA 4.656 4.656 4.917 -0.261 RESID 29 (F): C 174.874 174.874 174.116 0.758 RESID 29 (F): CA 57.159 57.159 56.070 1.089 RESID 29 (F): CB 39.795 39.795 40.209 -0.414 RESID 29 (F): H 8.255 8.255 7.910 0.345 RESID 30 (D): N 124.203 124.203 120.662 3.541 RESID 30 (D): HA 4.838 4.838 4.571 0.267 RESID 30 (D): CA 52.385 52.385 52.828 -0.443 RESID 30 (D): CB 40.801 40.801 40.285 0.516 RESID 30 (D): H 8.226 8.226 8.443 -0.217 RESID 31 (P): HA 4.537 4.537 4.294 0.243 RESID 31 (P): CA 61.664 61.664 62.213 -0.549 RESID 31 (P): CB 30.826 30.826 31.212 -0.386 RESID 32 (P): HA 4.426 4.426 4.421 0.005 RESID 32 (P): C 177.226 177.226 177.427 -0.201 RESID 32 (P): CA 63.169 63.169 63.978 -0.809 RESID 32 (P): CB 31.948 31.948 31.970 -0.022 RESID 33 (T): N 114.158 114.158 121.613 -7.455 RESID 33 (T): HA 4.195 4.195 4.385 -0.190 RESID 33 (T): C 174.468 174.468 173.621 0.847 RESID 33 (T): CA 62.110 62.110 62.282 -0.172 RESID 33 (T): CB 69.975 69.975 67.756 2.219 RESID 33 (T): H 8.096 8.096 8.575 -0.479 RESID 34 (Q): N 122.411 122.411 123.949 -1.538 RESID 34 (Q): HA 4.263 4.263 4.299 -0.036 RESID 34 (Q): C 175.445 175.445 173.879 1.566 RESID 34 (Q): CA 55.763 55.763 54.250 1.513 RESID 34 (Q): CB 29.691 29.691 29.478 0.213 RESID 34 (Q): H 8.278 8.278 7.562 0.716 RESID 35 (Y): N 121.048 121.048 118.754 2.294 RESID 35 (Y): HA 4.520 4.520 4.409 0.111 RESID 35 (Y): C 176.314 176.314 174.036 2.278 RESID 35 (Y): CA 57.972 57.972 56.029 1.943 RESID 35 (Y): CB 38.936 38.936 39.447 -0.511 RESID 35 (Y): H 8.227 8.227 7.099 1.128 RESID 36 (G): N 109.711 109.711 108.591 1.120 RESID 36 (G): C 174.128 174.128 172.552 1.576 RESID 36 (G): CA 45.212 45.212 45.334 -0.122 RESID 36 (G): H 8.247 8.247 8.339 -0.092 RESID 37 (Y): N 120.302 120.302 114.888 5.414 RESID 37 (Y): HA 4.482 4.482 4.765 -0.283 RESID 37 (Y): C 175.864 175.864 173.347 2.517 RESID 37 (Y): CA 58.541 58.541 57.854 0.687 RESID 37 (Y): CB 38.715 38.715 38.697 0.018 RESID 37 (Y): H 8.101 8.101 7.931 0.170 RESID 38 (D): N 121.883 121.883 120.074 1.809 RESID 38 (D): HA 4.486 4.486 4.584 -0.098 RESID 38 (D): C 176.538 176.538 175.814 0.724 RESID 38 (D): CA 54.223 54.223 52.241 1.982 RESID 38 (D): CB 40.988 40.988 42.156 -1.168 RESID 38 (D): H 8.266 8.266 7.164 1.102 RESID 39 (G): N 107.705 107.705 106.138 1.567 RESID 39 (G): C 173.822 173.822 173.778 0.044 RESID 39 (G): CA 45.404 45.404 45.304 0.100 RESID 39 (G): H 7.647 7.647 8.055 -0.408 RESID 40 (K): N 121.621 121.621 118.860 2.761 RESID 40 (K): HA 4.575 4.575 4.645 -0.070 RESID 40 (K): CA 54.100 54.100 52.571 1.529 RESID 40 (K): CB 32.510 32.510 34.398 -1.888 RESID 40 (K): H 7.908 7.908 7.182 0.726 RESID 41 (P): HA 4.352 4.352 4.832 -0.480 RESID 41 (P): C 176.806 176.806 177.520 -0.714 RESID 41 (P): CA 62.758 62.758 62.482 0.276 RESID 41 (P): CB 32.314 32.314 32.514 -0.200 RESID 42 (L): N 123.488 123.488 117.305 6.183 RESID 42 (L): HA 4.049 4.049 4.569 -0.520 RESID 42 (L): C 174.973 174.973 176.756 -1.783 RESID 42 (L): CA 55.436 55.436 55.688 -0.252 RESID 42 (L): CB 42.093 42.093 41.257 0.836 RESID 42 (L): H 8.499 8.499 8.377 0.122 RESID 43 (D): N 123.354 123.354 124.598 -1.244 RESID 43 (D): HA 4.498 4.498 4.843 -0.345 RESID 43 (D): C 175.947 175.947 176.946 -0.999 RESID 43 (D): CA 52.858 52.858 53.464 -0.606 RESID 43 (D): CB 42.221 42.221 44.901 -2.680 RESID 43 (D): H 7.789 7.789 8.137 -0.348 RESID 44 (A): N 120.147 120.147 122.489 -2.342 RESID 44 (A): HA 3.986 3.986 4.204 -0.218 RESID 44 (A): C 179.476 179.476 178.992 0.484 RESID 44 (A): CA 55.163 55.163 54.470 0.693 RESID 44 (A): CB 18.387 18.387 18.801 -0.414 RESID 44 (A): H 8.561 8.561 8.654 -0.093 RESID 45 (S): N 115.037 115.037 116.154 -1.117 RESID 45 (S): HA 4.151 4.151 4.157 -0.006 RESID 45 (S): C 177.191 177.191 176.863 0.328 RESID 45 (S): CA 61.629 61.629 60.999 0.630 RESID 45 (S): CB 62.804 62.804 63.052 -0.248 RESID 45 (S): H 8.466 8.466 8.115 0.351 RESID 46 (F): N 125.030 125.030 122.763 2.267 RESID 46 (F): HA 4.231 4.231 4.422 -0.191 RESID 46 (F): C 176.850 176.850 176.242 0.608 RESID 46 (F): CA 60.806 60.806 60.596 0.209 RESID 46 (F): CB 39.881 39.881 39.531 0.350 RESID 46 (F): H 8.034 8.034 7.774 0.260 RESID 47 (C): N 113.943 113.943 116.978 -3.035 RESID 47 (C): HA 4.251 4.251 4.348 -0.097 RESID 47 (C): C 176.449 176.449 176.183 0.266 RESID 47 (C): CA 53.600 53.600 58.546 -4.946 RESID 47 (C): CB 36.391 36.391 25.699 10.692 RESID 47 (C): H 7.691 7.691 7.924 -0.233 RESID 48 (R): N 119.958 119.958 121.123 -1.165 RESID 48 (R): HA 4.080 4.080 4.098 -0.018 RESID 48 (R): C 177.904 177.904 176.999 0.905 RESID 48 (R): CA 58.907 58.907 58.440 0.468 RESID 48 (R): CB 30.171 30.171 29.888 0.283 RESID 48 (R): H 7.628 7.628 7.411 0.217 RESID 49 (T): N 106.445 106.445 111.237 -4.792 RESID 49 (T): HA 4.385 4.385 4.472 -0.087 RESID 49 (T): C 174.758 174.758 174.394 0.364 RESID 49 (T): CA 61.573 61.573 61.283 0.290 RESID 49 (T): CB 68.794 68.794 69.419 -0.626 RESID 49 (T): H 7.307 7.307 7.313 -0.006 RESID 50 (A): N 122.242 122.242 122.848 -0.606 RESID 50 (A): HA 4.404 4.404 4.343 0.061 RESID 50 (A): C 178.554 178.554 177.964 0.590 RESID 50 (A): CA 52.381 52.381 53.292 -0.911 RESID 50 (A): CB 18.395 18.395 19.910 -1.515 RESID 50 (A): H 7.401 7.401 7.777 -0.376 RESID 51 (G): N 110.604 110.604 106.929 3.675 RESID 51 (G): CA 47.022 47.022 46.492 0.530 RESID 51 (G): H 8.285 8.285 8.031 0.254 RESID 52 (S): HA 4.382 4.382 4.185 0.197 RESID 52 (S): C 175.774 175.774 175.903 -0.129 RESID 52 (S): CA 60.803 60.803 61.487 -0.684 RESID 52 (S): CB 62.827 62.827 63.078 -0.251 RESID 53 (R): N 119.682 119.682 120.487 -0.805 RESID 53 (R): HA 4.880 4.880 5.123 -0.243 RESID 53 (R): C 175.796 175.796 176.655 -0.859 RESID 53 (R): CA 55.738 55.738 55.053 0.685 RESID 53 (R): CB 30.237 30.237 30.648 -0.411 RESID 53 (R): H 7.894 7.894 7.760 0.134 RESID 54 (E): N 122.318 122.318 121.364 0.954 RESID 54 (E): HA 3.595 3.595 4.053 -0.458 RESID 54 (E): C 177.523 177.523 177.490 0.033 RESID 54 (E): CA 61.223 61.223 60.134 1.089 RESID 54 (E): CB 28.937 28.937 29.662 -0.725 RESID 54 (E): H 7.730 7.730 7.713 0.017 RESID 55 (K): N 118.377 118.377 117.701 0.676 RESID 55 (K): HA 3.828 3.828 4.092 -0.264 RESID 55 (K): C 179.205 179.205 178.913 0.292 RESID 55 (K): CA 60.427 60.427 59.255 1.172 RESID 55 (K): CB 31.601 31.601 32.115 -0.514 RESID 55 (K): H 8.659 8.659 8.162 0.497 RESID 56 (D): N 121.614 121.614 120.821 0.793 RESID 56 (D): HA 4.311 4.311 4.479 -0.168 RESID 56 (D): C 177.393 177.393 177.876 -0.483 RESID 56 (D): CA 57.316 57.316 58.187 -0.870 RESID 56 (D): CB 40.423 40.423 40.789 -0.366 RESID 56 (D): H 7.646 7.646 8.011 -0.365 RESID 57 (C): N 120.345 120.345 119.586 0.759 RESID 57 (C): HA 3.601 3.601 3.228 0.373 RESID 57 (C): C 175.772 175.772 176.154 -0.382 RESID 57 (C): CA 60.197 60.197 61.293 -1.096 RESID 57 (C): CB 33.966 33.966 25.522 8.444 RESID 57 (C): H 8.042 8.042 7.984 0.058 RESID 58 (R): N 120.293 120.293 118.967 1.326 RESID 58 (R): HA 3.676 3.676 3.989 -0.313 RESID 58 (R): C 179.633 179.633 178.582 1.051 RESID 58 (R): CA 60.386 60.386 59.262 1.124 RESID 58 (R): CB 29.841 29.841 29.420 0.421 RESID 58 (R): H 8.531 8.531 7.918 0.613 RESID 59 (K): N 121.166 121.166 119.720 1.446 RESID 59 (K): HA 4.036 4.036 4.158 -0.122 RESID 59 (K): C 179.220 179.220 178.627 0.593 RESID 59 (K): CA 59.530 59.530 58.746 0.784 RESID 59 (K): CB 32.110 32.110 31.948 0.162 RESID 59 (K): H 7.633 7.633 7.453 0.180 RESID 60 (D): N 122.166 122.166 120.059 2.107 RESID 60 (D): HA 4.431 4.431 4.467 -0.036 RESID 60 (D): C 179.709 179.709 178.256 1.453 RESID 60 (D): CA 57.703 57.703 57.123 0.580 RESID 60 (D): CB 40.672 40.672 41.172 -0.500 RESID 60 (D): H 8.221 8.221 8.031 0.190 RESID 61 (V): N 121.312 121.312 117.686 3.626 RESID 61 (V): HA 3.401 3.401 3.802 -0.401 RESID 61 (V): C 178.339 178.339 178.011 0.328 RESID 61 (V): CA 67.133 67.133 65.051 2.082 RESID 61 (V): CB 31.657 31.657 31.857 -0.200 RESID 61 (V): H 8.916 8.916 8.153 0.763 RESID 62 (Q): N 119.166 119.166 118.926 0.240 RESID 62 (Q): HA 3.942 3.942 4.213 -0.271 RESID 62 (Q): C 177.293 177.293 177.284 0.009 RESID 62 (Q): CA 58.280 58.280 57.219 1.061 RESID 62 (Q): CB 28.371 28.371 28.288 0.083 RESID 62 (Q): H 7.697 7.697 7.708 -0.011 RESID 63 (A): N 118.964 118.964 121.041 -2.077 RESID 63 (A): HA 4.242 4.242 4.212 0.030 RESID 63 (A): C 177.221 177.221 176.635 0.586 RESID 63 (A): CA 53.137 53.137 52.741 0.396 RESID 63 (A): CB 18.897 18.897 19.217 -0.320 RESID 63 (A): H 7.508 7.508 7.964 -0.456 RESID 64 (C): N 119.081 119.081 118.433 0.648 RESID 64 (C): HA 4.953 4.953 4.544 0.409 RESID 64 (C): C 172.052 172.052 174.546 -2.494 RESID 64 (C): CA 51.880 51.880 58.425 -6.545 RESID 64 (C): CB 34.328 34.328 26.492 7.836 RESID 64 (C): H 7.354 7.354 7.471 -0.117 RESID 65 (D): N 124.167 124.167 125.968 -1.801 RESID 65 (D): HA 4.325 4.325 4.541 -0.216 RESID 65 (D): C 176.496 176.496 176.581 -0.085 RESID 65 (D): CA 56.724 56.724 56.471 0.253 RESID 65 (D): CB 41.313 41.313 41.500 -0.187 RESID 65 (D): H 8.142 8.142 8.709 -0.567 RESID 66 (K): N 118.844 118.844 120.324 -1.480 RESID 66 (K): HA 4.524 4.524 4.427 0.097 RESID 66 (K): C 175.586 175.586 176.306 -0.720 RESID 66 (K): CA 55.275 55.275 55.978 -0.703 RESID 66 (K): CB 32.598 32.598 31.399 1.199 RESID 66 (K): H 7.858 7.858 8.336 -0.478 RESID 67 (K): N 126.081 126.081 120.760 5.321 RESID 67 (K): HA 3.915 3.915 4.245 -0.330 RESID 67 (K): C 174.665 174.665 175.796 -1.131 RESID 67 (K): CA 57.827 57.827 57.212 0.615 RESID 67 (K): CB 34.059 34.059 33.395 0.664 RESID 67 (K): H 8.790 8.790 8.143 0.647 RESID 68 (Y): N 114.138 114.138 116.700 -2.562 RESID 68 (Y): HA 5.259 5.259 4.988 0.271 RESID 68 (Y): C 175.767 175.767 175.600 0.167 RESID 68 (Y): CA 55.880 55.880 57.267 -1.387 RESID 68 (Y): CB 42.363 42.363 41.632 0.731 RESID 68 (Y): H 7.294 7.294 7.483 -0.189 RESID 69 (D): N 121.807 121.807 121.999 -0.192 RESID 69 (D): HA 4.640 4.640 4.651 -0.011 RESID 69 (D): C 177.812 177.812 177.503 0.309 RESID 69 (D): CA 52.110 52.110 54.303 -2.193 RESID 69 (D): CB 41.440 41.440 43.578 -2.138 RESID 69 (D): H 8.995 8.995 9.002 -0.007 RESID 70 (D): N 116.686 116.686 122.241 -5.555 RESID 70 (D): HA 4.424 4.424 4.414 0.010 RESID 70 (D): C 177.054 177.054 177.168 -0.114 RESID 70 (D): CA 56.381 56.381 56.337 0.044 RESID 70 (D): CB 40.248 40.248 40.986 -0.738 RESID 70 (D): H 8.369 8.369 8.761 -0.392 RESID 71 (Q): N 117.949 117.949 117.075 0.874 RESID 71 (Q): HA 4.456 4.456 4.458 -0.002 RESID 71 (Q): C 176.273 176.273 176.383 -0.110 RESID 71 (Q): CA 55.367 55.367 55.071 0.296 RESID 71 (Q): CB 29.330 29.330 29.078 0.252 RESID 71 (Q): H 8.274 8.274 8.499 -0.225 RESID 72 (G): N 108.369 108.369 107.455 0.914 RESID 72 (G): C 174.145 174.145 173.898 0.247 RESID 72 (G): CA 45.823 45.823 45.193 0.630 RESID 72 (G): H 8.174 8.174 8.164 0.010 RESID 73 (R): N 121.554 121.554 119.249 2.305 RESID 73 (R): HA 4.485 4.485 4.626 -0.141 RESID 73 (R): C 176.855 176.855 175.673 1.182 RESID 73 (R): CA 55.289 55.289 53.979 1.310 RESID 73 (R): CB 30.558 30.558 31.377 -0.819 RESID 73 (R): H 8.462 8.462 7.876 0.586 RESID 74 (E): N 122.784 122.784 120.522 2.262 RESID 74 (E): HA 4.483 4.483 4.519 -0.036 RESID 74 (E): C 178.098 178.098 176.501 1.597 RESID 74 (E): CA 57.184 57.184 56.566 0.618 RESID 74 (E): CB 30.777 30.777 30.625 0.152 RESID 74 (E): H 8.703 8.703 8.728 -0.025 RESID 75 (T): N 114.563 114.563 116.068 -1.505 RESID 75 (T): HA 4.212 4.212 4.401 -0.189 RESID 75 (T): C 175.170 175.170 175.809 -0.639 RESID 75 (T): CA 60.589 60.589 60.377 0.212 RESID 75 (T): CB 70.952 70.952 69.822 1.131 RESID 75 (T): H 7.717 7.717 7.918 -0.201 RESID 76 (A): N 122.097 122.097 121.686 0.411 RESID 76 (A): HA 4.038 4.038 4.055 -0.017 RESID 76 (A): C 181.906 181.906 179.042 2.864 RESID 76 (A): CA 55.654 55.654 54.874 0.780 RESID 76 (A): CB 17.993 17.993 18.092 -0.099 RESID 76 (A): H 8.734 8.734 8.491 0.243 RESID 77 (C): N 115.347 115.347 116.650 -1.303 RESID 77 (C): HA 4.480 4.480 4.231 0.249 RESID 77 (C): C 176.299 176.299 176.659 -0.360 RESID 77 (C): CA 57.701 57.701 60.409 -2.708 RESID 77 (C): CB 35.631 35.631 25.723 9.908 RESID 77 (C): H 9.073 9.073 7.931 1.142 RESID 78 (A): N 128.517 128.517 122.790 5.727 RESID 78 (A): HA 3.855 3.855 3.809 0.046 RESID 78 (A): C 178.736 178.736 179.155 -0.419 RESID 78 (A): CA 55.633 55.633 55.195 0.438 RESID 78 (A): CB 19.191 19.191 18.182 1.009 RESID 78 (A): H 7.174 7.174 8.055 -0.881 RESID 79 (K): N 118.706 118.706 116.736 1.970 RESID 79 (K): HA 3.803 3.803 4.165 -0.362 RESID 79 (K): C 179.611 179.611 178.451 1.160 RESID 79 (K): CA 59.725 59.725 58.434 1.291 RESID 79 (K): CB 32.653 32.653 32.100 0.553 RESID 79 (K): H 8.313 8.313 7.854 0.459 RESID 80 (G): N 104.822 104.822 108.376 -3.554 RESID 80 (G): C 176.504 176.504 176.608 -0.104 RESID 80 (G): CA 46.839 46.839 46.571 0.268 RESID 80 (G): H 8.175 8.175 7.488 0.687 RESID 81 (I): N 123.697 123.697 123.825 -0.128 RESID 81 (I): HA 3.795 3.795 3.995 -0.200 RESID 81 (I): C 177.334 177.334 177.609 -0.275 RESID 81 (I): CA 65.281 65.281 64.333 0.948 RESID 81 (I): CB 38.335 38.335 37.837 0.498 RESID 81 (I): H 7.590 7.590 7.628 -0.038 RESID 82 (R): N 118.161 118.161 118.959 -0.798 RESID 82 (R): HA 3.935 3.935 3.932 0.003 RESID 82 (R): C 178.662 178.662 178.352 0.310 RESID 82 (R): CA 59.702 59.702 58.686 1.016 RESID 82 (R): CB 29.899 29.899 29.375 0.523 RESID 82 (R): H 7.569 7.569 7.672 -0.103 RESID 83 (E): N 115.085 115.085 117.247 -2.162 RESID 83 (E): HA 4.031 4.031 3.890 0.141 RESID 83 (E): C 178.224 178.224 178.969 -0.745 RESID 83 (E): CA 58.304 58.304 58.519 -0.215 RESID 83 (E): CB 30.031 30.031 28.906 1.125 RESID 83 (E): H 7.786 7.786 8.089 -0.303 RESID 84 (K): N 119.183 119.183 120.366 -1.183 RESID 84 (K): HA 3.830 3.830 3.777 0.053 RESID 84 (K): C 177.933 177.933 177.669 0.264 RESID 84 (K): CA 59.043 59.043 58.854 0.189 RESID 84 (K): CB 33.650 33.650 32.383 1.268 RESID 84 (K): H 7.968 7.968 7.603 0.365 RESID 85 (Y): N 113.663 113.663 114.319 -0.656 RESID 85 (Y): HA 4.703 4.703 4.711 -0.008 RESID 85 (Y): C 174.729 174.729 174.754 -0.025 RESID 85 (Y): CA 57.202 57.202 56.132 1.070 RESID 85 (Y): CB 37.902 37.902 37.378 0.524 RESID 85 (Y): H 7.562 7.562 7.444 0.118 RESID 86 (K): N 121.862 121.862 121.695 0.167 RESID 86 (K): HA 4.512 4.512 4.501 0.011 RESID 86 (K): CA 54.942 54.942 55.576 -0.634 RESID 86 (K): CB 32.102 32.102 32.111 -0.009 RESID 86 (K): H 7.222 7.222 7.223 -0.001 RESID 87 (P): HA 4.323 4.323 4.546 -0.223 RESID 87 (P): C 176.576 176.576 176.779 -0.203 RESID 87 (P): CA 63.020 63.020 62.706 0.314 RESID 87 (P): CB 32.240 32.240 32.642 -0.402 RESID 88 (A): N 125.029 125.029 125.115 -0.086 RESID 88 (A): HA 4.254 4.254 4.271 -0.017 RESID 88 (A): C 177.301 177.301 176.294 1.007 RESID 88 (A): CA 52.281 52.281 52.648 -0.367 RESID 88 (A): CB 19.202 19.202 17.979 1.223 RESID 88 (A): H 8.329 8.329 8.331 -0.002 RESID 89 (V): N 121.843 121.843 123.778 -1.935 RESID 89 (V): HA 3.944 3.944 4.287 -0.343 RESID 89 (V): C 174.791 174.791 174.914 -0.123 RESID 89 (V): CA 61.981 61.981 60.874 1.107 RESID 89 (V): CB 33.485 33.485 35.984 -2.499 RESID 89 (V): H 8.075 8.075 7.972 0.103 RESID 90 (V): N 125.399 125.399 119.925 5.474 RESID 90 (V): HA 4.138 4.138 4.302 -0.164 RESID 90 (V): C 174.340 174.340 174.562 -0.222 RESID 90 (V): CA 61.162 61.162 61.633 -0.471 RESID 90 (V): CB 33.866 33.866 31.029 2.837 RESID 90 (V): H 8.229 8.229 8.225 0.004 RESID 91 (Y): N 124.848 124.848 127.407 -2.559 RESID 91 (Y): HA 4.771 4.771 4.666 0.105 RESID 91 (Y): C 176.658 176.658 176.618 0.040 RESID 91 (Y): CA 58.084 58.084 58.333 -0.249 RESID 91 (Y): CB 41.535 41.535 39.596 1.939 RESID 91 (Y): H 9.145 9.145 8.352 0.793 RESID 92 (G): N 106.185 106.185 109.842 -3.657 RESID 92 (G): C 175.681 175.681 174.875 0.806 RESID 92 (G): CA 43.975 43.975 43.855 0.120 RESID 92 (G): H 8.730 8.730 8.762 -0.032 RESID 93 (Y): N 121.815 121.815 117.962 3.853 RESID 93 (Y): HA 3.975 3.975 4.467 -0.492 RESID 93 (Y): C 176.035 176.035 176.215 -0.180 RESID 93 (Y): CA 61.046 61.046 60.276 0.770 RESID 93 (Y): CB 38.425 38.425 37.706 0.719 RESID 93 (Y): H 8.711 8.711 8.998 -0.287 RESID 94 (D): N 115.507 115.507 120.106 -4.599 RESID 94 (D): HA 4.288 4.288 4.442 -0.154 RESID 94 (D): C 177.063 177.063 177.349 -0.286 RESID 94 (D): CA 53.011 53.011 54.224 -1.213 RESID 94 (D): CB 40.167 40.167 40.097 0.070 RESID 94 (D): H 8.010 8.010 7.630 0.380 RESID 95 (G): N 107.196 107.196 106.147 1.049 RESID 95 (G): C 173.936 173.936 173.898 0.038 RESID 95 (G): CA 45.392 45.392 45.311 0.081 RESID 95 (G): H 7.986 7.986 7.905 0.081 RESID 96 (K): N 121.258 121.258 120.849 0.409 RESID 96 (K): HA 4.784 4.784 4.861 -0.077 RESID 96 (K): CA 54.114 54.114 52.334 1.780 RESID 96 (K): CB 31.762 31.762 34.302 -2.540 RESID 96 (K): H 7.877 7.877 7.645 0.232 RESID 97 (P): C 177.170 177.170 175.783 1.387 RESID 97 (P): CA 63.137 63.137 62.888 0.249 RESID 97 (P): CB 32.240 32.240 30.162 2.078 RESID 98 (L): N 123.503 123.503 122.859 0.644 RESID 98 (L): HA 4.360 4.360 4.825 -0.465 RESID 98 (L): C 176.354 176.354 175.399 0.955 RESID 98 (L): CA 53.927 53.927 52.561 1.366 RESID 98 (L): CB 42.272 42.272 46.191 -3.919 RESID 98 (L): H 8.850 8.850 7.645 1.205 RESID 99 (D): N 122.212 122.212 121.972 0.240 RESID 99 (D): HA 4.597 4.597 4.587 0.010 RESID 99 (D): C 175.819 175.819 177.134 -1.315 RESID 99 (D): CA 53.856 53.856 54.108 -0.252 RESID 99 (D): CB 40.989 40.989 41.172 -0.183 RESID 99 (D): H 8.517 8.517 8.530 -0.013 RESID 100 (L): N 125.874 125.874 114.711 11.163 RESID 100 (L): HA 4.366 4.366 4.085 0.281 RESID 100 (L): C 178.426 178.426 177.245 1.181 RESID 100 (L): CA 53.631 53.631 56.644 -3.013 RESID 100 (L): CB 40.676 40.676 40.147 0.529 RESID 100 (L): H 8.281 8.281 8.444 -0.163 RESID 101 (G): N 110.604 110.604 108.437 2.167 RESID 101 (G): C 176.936 176.936 175.406 1.530 RESID 101 (G): CA 47.827 47.827 47.034 0.793 RESID 101 (G): H 8.914 8.914 7.865 1.049 RESID 102 (F): N 117.639 117.639 119.828 -2.189 RESID 102 (F): HA 4.381 4.381 4.730 -0.349 RESID 102 (F): C 177.878 177.878 175.809 2.069 RESID 102 (F): CA 59.139 59.139 59.091 0.048 RESID 102 (F): CB 36.935 36.935 39.720 -2.785 RESID 102 (F): H 7.992 7.992 8.246 -0.254 RESID 103 (C): N 121.136 121.136 117.131 4.005 RESID 103 (C): HA 4.385 4.385 4.626 -0.241 RESID 103 (C): C 172.780 172.780 175.733 -2.953 RESID 103 (C): CA 53.696 53.696 57.887 -4.191 RESID 103 (C): CB 34.237 34.237 27.142 7.095 RESID 103 (C): H 7.362 7.362 7.907 -0.545 RESID 104 (T): N 114.773 114.773 117.718 -2.945 RESID 104 (T): HA 3.984 3.984 4.141 -0.157 RESID 104 (T): C 176.624 176.624 175.431 1.193 RESID 104 (T): CA 65.180 65.180 64.919 0.261 RESID 104 (T): CB 69.062 69.062 68.422 0.640 RESID 104 (T): H 7.864 7.864 7.966 -0.102 RESID 105 (L): N 119.785 119.785 115.926 3.859 RESID 105 (L): HA 4.331 4.331 4.424 -0.093 RESID 105 (L): C 177.208 177.208 176.524 0.684 RESID 105 (L): CA 55.453 55.453 54.680 0.773 RESID 105 (L): CB 41.293 41.293 40.068 1.225 RESID 105 (L): H 7.238 7.238 7.755 -0.517 RESID 106 (A): N 119.309 119.309 123.407 -4.098 RESID 106 (A): HA 4.527 4.527 4.590 -0.063 RESID 106 (A): C 178.769 178.769 176.857 1.912 RESID 106 (A): CA 52.049 52.049 51.628 0.421 RESID 106 (A): CB 18.820 18.820 20.816 -1.996 RESID 106 (A): H 7.432 7.432 7.487 -0.055 RESID 107 (G): N 109.793 109.793 106.978 2.815 RESID 107 (G): CA 47.119 47.119 45.156 1.963 RESID 107 (G): H 7.918 7.918 8.131 -0.213 RESID 108 (I): HA 4.266 4.266 4.026 0.240 RESID 108 (I): CA 63.263 63.263 62.839 0.424 RESID 108 (I): CB 38.261 38.261 38.294 -0.033 RESID 109 (R): HA 4.755 4.755 4.186 0.569 RESID 109 (R): C 181.344 181.344 177.590 3.754 RESID 109 (R): CA 55.939 55.939 57.946 -2.007 RESID 109 (R): CB 30.283 30.283 29.227 1.056 RESID 110 (E): N 122.944 122.944 120.752 2.192 RESID 110 (E): HA 3.617 3.617 4.149 -0.532 RESID 110 (E): C 177.797 177.797 178.094 -0.297 RESID 110 (E): CA 60.728 60.728 59.376 1.352 RESID 110 (E): CB 28.871 28.871 29.483 -0.612 RESID 110 (E): H 8.003 8.003 7.621 0.382 RESID 111 (V): N 117.101 117.101 118.282 -1.181 RESID 111 (V): HA 3.511 3.511 3.716 -0.205 RESID 111 (V): C 177.710 177.710 178.115 -0.405 RESID 111 (V): CA 66.430 66.430 66.540 -0.110 RESID 111 (V): CB 31.213 31.213 31.665 -0.452 RESID 111 (V): H 8.106 8.106 7.494 0.612 RESID 112 (D): N 122.242 122.242 118.513 3.729 RESID 112 (D): HA 4.304 4.304 4.419 -0.115 RESID 112 (D): C 176.912 176.912 177.182 -0.270 RESID 112 (D): CA 57.417 57.417 56.611 0.806 RESID 112 (D): CB 40.476 40.476 41.001 -0.525 RESID 112 (D): H 7.401 7.401 8.181 -0.780 RESID 113 (C): N 120.819 120.819 118.054 2.765 RESID 113 (C): HA 3.309 3.309 4.363 -1.054 RESID 113 (C): C 175.270 175.270 176.680 -1.410 RESID 113 (C): CA 59.759 59.759 60.595 -0.836 RESID 113 (C): CB 33.835 33.835 26.667 7.168 RESID 113 (C): H 7.785 7.785 7.579 0.206 RESID 114 (R): N 118.654 118.654 120.279 -1.625 RESID 114 (R): HA 3.641 3.641 4.152 -0.511 RESID 114 (R): C 179.018 179.018 177.919 1.099 RESID 114 (R): CA 60.193 60.193 59.364 0.830 RESID 114 (R): CB 29.713 29.713 30.294 -0.581 RESID 114 (R): H 8.142 8.142 7.796 0.346 RESID 115 (K): N 120.964 120.964 117.787 3.177 RESID 115 (K): HA 4.030 4.030 4.082 -0.052 RESID 115 (K): C 180.092 180.092 178.924 1.168 RESID 115 (K): CA 59.568 59.568 59.254 0.314 RESID 115 (K): CB 32.221 32.221 32.298 -0.077 RESID 115 (K): H 7.936 7.936 7.849 0.087 RESID 116 (D): N 121.690 121.690 118.233 3.457 RESID 116 (D): HA 4.513 4.513 4.649 -0.136 RESID 116 (D): C 179.419 179.419 178.247 1.172 RESID 116 (D): CA 57.237 57.237 56.854 0.383 RESID 116 (D): CB 40.648 40.648 40.940 -0.292 RESID 116 (D): H 8.558 8.558 7.825 0.733 RESID 117 (A): N 122.784 122.784 123.079 -0.295 RESID 117 (A): HA 4.023 4.023 4.083 -0.060 RESID 117 (A): C 178.789 178.789 179.533 -0.744 RESID 117 (A): CA 55.051 55.051 54.930 0.121 RESID 117 (A): CB 19.175 19.175 18.507 0.668 RESID 117 (A): H 8.703 8.703 7.703 1.000 RESID 118 (Q): N 115.510 115.510 115.732 -0.222 RESID 118 (Q): HA 3.944 3.944 4.168 -0.224 RESID 118 (Q): C 178.745 178.745 177.612 1.133 RESID 118 (Q): CA 58.482 58.482 57.913 0.569 RESID 118 (Q): CB 28.397 28.397 27.708 0.689 RESID 118 (Q): H 7.664 7.664 8.400 -0.736 RESID 119 (T): N 110.110 110.110 115.201 -5.091 RESID 119 (T): HA 4.237 4.237 4.428 -0.191 RESID 119 (T): C 175.861 175.861 174.817 1.044 RESID 119 (T): CA 64.604 64.604 64.436 0.168 RESID 119 (T): CB 69.716 69.716 69.513 0.203 RESID 119 (T): H 7.726 7.726 8.123 -0.397 RESID 120 (C): N 118.523 118.523 120.852 -2.329 RESID 120 (C): HA 4.733 4.733 4.770 -0.037 RESID 120 (C): C 175.165 175.165 174.989 0.176 RESID 120 (C): CA 52.973 52.973 56.596 -3.623 RESID 120 (C): CB 36.731 36.731 25.379 11.352 RESID 120 (C): H 7.756 7.756 7.620 0.136 RESID 121 (D): N 119.081 119.081 124.278 -5.197 RESID 121 (D): HA 4.678 4.678 4.407 0.271 RESID 121 (D): CA 56.224 56.224 56.364 -0.140 RESID 121 (D): CB 42.731 42.731 41.134 1.597 RESID 121 (D): H 7.354 7.354 8.176 -0.822 RESID 122 (K): HA 3.575 3.575 4.371 -0.796 RESID 122 (K): C 175.510 175.510 176.707 -1.197 RESID 122 (K): CA 57.839 57.839 57.362 0.477 RESID 122 (K): CB 30.750 30.750 34.699 -3.949 RESID 123 (K): N 119.980 119.980 118.208 1.772 RESID 123 (K): HA 4.294 4.294 4.381 -0.087 RESID 123 (K): C 176.968 176.968 177.394 -0.426 RESID 123 (K): CA 55.904 55.904 56.818 -0.914 RESID 123 (K): CB 33.232 33.232 32.566 0.666 RESID 123 (K): H 7.799 7.799 8.174 -0.375 RESID 124 (Y): N 122.378 122.378 123.985 -1.607 RESID 124 (Y): HA 3.895 3.895 4.185 -0.290 RESID 124 (Y): C 177.126 177.126 177.702 -0.576 RESID 124 (Y): CA 60.211 60.211 61.782 -1.571 RESID 124 (Y): CB 38.271 38.271 38.722 -0.452 RESID 124 (Y): H 8.536 8.536 8.459 0.077 RESID 125 (E): N 118.610 118.610 118.168 0.442 RESID 125 (E): HA 4.268 4.268 4.184 0.084 RESID 125 (E): C 177.387 177.387 178.448 -1.061 RESID 125 (E): CA 55.759 55.759 58.011 -2.252 RESID 125 (E): CB 27.321 27.321 28.409 -1.088 RESID 125 (E): H 8.385 8.385 8.910 -0.525 RESID 126 (S): N 115.949 115.949 117.035 -1.086 RESID 126 (S): HA 3.959 3.959 4.364 -0.405 RESID 126 (S): C 176.047 176.047 176.430 -0.383 RESID 126 (S): CA 62.439 62.439 61.883 0.556 RESID 126 (S): CB 63.299 63.299 62.379 0.920 RESID 126 (S): H 7.823 7.823 8.208 -0.385 RESID 127 (D): N 120.920 120.920 121.476 -0.556 RESID 127 (D): HA 4.407 4.407 4.327 0.080 RESID 127 (D): C 178.234 178.234 178.132 0.102 RESID 127 (D): CA 57.411 57.411 58.219 -0.808 RESID 127 (D): CB 39.716 39.716 40.433 -0.717 RESID 127 (D): H 8.683 8.683 7.706 0.977 RESID 128 (K): N 121.753 121.753 118.687 3.066 RESID 128 (K): HA 4.004 4.004 4.185 -0.181 RESID 128 (K): C 179.395 179.395 178.768 0.627 RESID 128 (K): CA 59.471 59.471 58.218 1.253 RESID 128 (K): CB 32.401 32.401 31.741 0.660 RESID 128 (K): H 7.771 7.771 8.025 -0.254 RESID 129 (C): N 120.109 120.109 120.907 -0.798 RESID 129 (C): HA 4.194 4.194 4.262 -0.068 RESID 129 (C): C 176.779 176.779 176.731 0.048 RESID 129 (C): CA 59.790 59.790 61.621 -1.831 RESID 129 (C): CB 36.879 36.879 26.245 10.634 RESID 129 (C): H 7.973 7.973 8.043 -0.070 RESID 130 (L): N 121.804 121.804 122.521 -0.717 RESID 130 (L): HA 4.090 4.090 3.938 0.152 RESID 130 (L): C 179.373 179.373 178.450 0.923 RESID 130 (L): CA 57.368 57.368 58.464 -1.096 RESID 130 (L): CB 42.098 42.098 41.525 0.573 RESID 130 (L): H 8.666 8.666 8.626 0.040 RESID 131 (N): N 118.535 118.535 116.472 2.063 RESID 131 (N): HA 4.238 4.238 4.540 -0.302 RESID 131 (N): C 177.830 177.830 177.267 0.563 RESID 131 (N): CA 56.256 56.256 55.702 0.555 RESID 131 (N): CB 37.817 37.817 37.899 -0.082 RESID 131 (N): H 8.438 8.438 7.939 0.499 RESID 132 (A): N 121.485 121.485 122.422 -0.937 RESID 132 (A): HA 4.219 4.219 4.230 -0.011 RESID 132 (A): C 180.726 180.726 179.395 1.331 RESID 132 (A): CA 54.963 54.963 54.451 0.512 RESID 132 (A): CB 17.821 17.821 18.643 -0.822 RESID 132 (A): H 7.541 7.541 7.270 0.271 RESID 133 (I): N 120.979 120.979 118.078 2.901 RESID 133 (I): HA 3.931 3.931 3.914 0.017 RESID 133 (I): C 178.114 178.114 177.755 0.359 RESID 133 (I): CA 63.353 63.353 62.797 0.556 RESID 133 (I): CB 36.454 36.454 37.354 -0.900 RESID 133 (I): H 7.551 7.551 8.158 -0.607 RESID 134 (K): N 121.415 121.415 119.772 1.643 RESID 134 (K): HA 3.588 3.588 4.143 -0.555 RESID 134 (K): C 179.561 179.561 178.313 1.248 RESID 134 (K): CA 60.108 60.108 59.789 0.319 RESID 134 (K): CB 32.161 32.161 32.121 0.040 RESID 134 (K): H 8.414 8.414 7.506 0.908 RESID 135 (E): N 116.099 116.099 118.909 -2.810 RESID 135 (E): HA 3.929 3.929 4.102 -0.173 RESID 135 (E): C 178.239 178.239 179.166 -0.927 RESID 135 (E): CA 58.646 58.646 59.083 -0.437 RESID 135 (E): CB 29.638 29.638 29.464 0.174 RESID 135 (E): H 7.473 7.473 7.712 -0.239 RESID 136 (K): N 119.805 119.805 119.083 0.722 RESID 136 (K): HA 3.906 3.906 4.080 -0.174 RESID 136 (K): C 177.600 177.600 177.929 -0.329 RESID 136 (K): CA 58.749 58.749 58.264 0.485 RESID 136 (K): CB 33.238 33.238 32.426 0.812 RESID 136 (K): H 7.540 7.540 7.451 0.089 RESID 137 (Y): N 114.768 114.768 118.296 -3.528 RESID 137 (Y): HA 4.523 4.523 4.608 -0.085 RESID 137 (Y): C 174.690 174.690 175.094 -0.404 RESID 137 (Y): CA 58.359 58.359 57.425 0.934 RESID 137 (Y): CB 38.328 38.328 36.781 1.547 RESID 137 (Y): H 7.488 7.488 7.574 -0.086 RESID 138 (K): N 123.694 123.694 122.940 0.754 RESID 138 (K): HA 4.501 4.501 4.440 0.061 RESID 138 (K): CA 55.282 55.282 55.262 0.020 RESID 138 (K): CB 32.124 32.124 33.200 -1.076 RESID 138 (K): H 7.217 7.217 7.326 -0.109 RESID 139 (P): HA 4.452 4.452 4.502 -0.050 RESID 139 (P): C 176.974 176.974 176.345 0.629 RESID 139 (P): CA 63.189 63.189 63.391 -0.202 RESID 139 (P): CB 32.251 32.251 30.089 2.162 RESID 140 (V): N 121.098 121.098 115.772 5.326 RESID 140 (V): HA 4.102 4.102 4.104 -0.002 RESID 140 (V): C 176.207 176.207 176.107 0.100 RESID 140 (V): CA 62.356 62.356 62.408 -0.052 RESID 140 (V): CB 33.256 33.256 32.132 1.124 RESID 140 (V): H 8.272 8.272 8.045 0.227 RESID 141 (V): N 124.167 124.167 120.945 3.222 RESID 141 (V): HA 4.122 4.122 4.030 0.092 RESID 141 (V): C 175.415 175.415 176.501 -1.086 RESID 141 (V): CA 61.731 61.731 62.757 -1.026 RESID 141 (V): CB 33.145 33.145 32.389 0.756 RESID 141 (V): H 8.142 8.142 7.560 0.582 RESID 142 (D): N 126.737 126.737 124.514 2.223 RESID 142 (D): HA 4.812 4.812 4.581 0.231 RESID 142 (D): CA 52.217 52.217 53.046 -0.829 RESID 142 (D): CB 41.368 41.368 40.504 0.864 RESID 142 (D): H 8.419 8.419 8.363 0.056 RESID 143 (P): HA 4.411 4.411 4.424 -0.013 RESID 143 (P): C 176.662 176.662 176.338 0.324 RESID 143 (P): CA 63.247 63.247 62.432 0.815 RESID 143 (P): CB 32.310 32.310 32.252 0.058 RESID 144 (N): N 119.287 119.287 120.881 -1.594 RESID 144 (N): HA 4.947 4.947 4.726 0.221 RESID 144 (N): CA 51.633 51.633 51.698 -0.065 RESID 144 (N): CB 38.859 38.859 38.823 0.036 RESID 144 (N): H 8.432 8.432 8.393 0.039 RESID 145 (P): HA 4.680 4.680 4.580 0.100 RESID 145 (P): CA 61.640 61.640 61.821 -0.181 RESID 145 (P): CB 30.918 30.918 30.899 0.019 RESID 146 (P): HA 4.377 4.377 4.196 0.181 RESID 146 (P): C 175.876 175.876 175.870 0.006 RESID 146 (P): CA 63.174 63.174 64.148 -0.974 RESID 146 (P): CB 31.939 31.939 30.354 1.585 N HA C CA CB H RESID 28 (V): -1.581 0.090 0.563 -0.655 1.045 0.014 RESID 29 (F): 0.308 -0.261 0.758 1.089 -0.414 0.345 RESID 30 (D): 3.541 0.267 ----- -0.443 0.516 -0.217 RESID 31 (P): ----- 0.243 ----- -0.549 -0.386 ----- RESID 32 (P): ----- 0.005 -0.201 -0.809 -0.022 ----- RESID 33 (T): -7.455 -0.190 0.847 -0.172 2.219 -0.479 RESID 34 (Q): -1.538 -0.036 1.566 1.513 0.213 0.716 RESID 35 (Y): 2.294 0.111 2.278 1.943 -0.511 1.128 RESID 36 (G): 1.120 ----- 1.576 -0.122 ----- -0.092 RESID 37 (Y): 5.414 -0.283 2.517 0.687 0.018 0.170 RESID 38 (D): 1.809 -0.098 0.724 1.982 -1.168 1.102 RESID 39 (G): 1.567 ----- 0.044 0.100 ----- -0.408 RESID 40 (K): 2.761 -0.070 ----- 1.529 -1.888 0.726 RESID 41 (P): ----- -0.480 -0.714 0.276 -0.200 ----- RESID 42 (L): 6.183 -0.520 -1.783 -0.252 0.836 0.122 RESID 43 (D): -1.244 -0.345 -0.999 -0.606 -2.680 -0.348 RESID 44 (A): -2.342 -0.218 0.484 0.693 -0.414 -0.093 RESID 45 (S): -1.117 -0.006 0.328 0.630 -0.248 0.351 RESID 46 (F): 2.267 -0.191 0.608 0.209 0.350 0.260 RESID 47 (C): -3.035 -0.097 0.266 -4.946 10.692 -0.233 RESID 48 (R): -1.165 -0.018 0.905 0.468 0.283 0.217 RESID 49 (T): -4.792 -0.087 0.364 0.290 -0.626 -0.006 RESID 50 (A): -0.606 0.061 0.590 -0.911 -1.515 -0.376 RESID 51 (G): 3.675 ----- ----- 0.530 ----- 0.254 RESID 52 (S): ----- 0.197 -0.129 -0.684 -0.251 ----- RESID 53 (R): -0.805 -0.243 -0.859 0.685 -0.411 0.134 RESID 54 (E): 0.954 -0.458 0.033 1.089 -0.725 0.017 RESID 55 (K): 0.676 -0.264 0.292 1.172 -0.514 0.497 RESID 56 (D): 0.793 -0.168 -0.483 -0.870 -0.366 -0.365 RESID 57 (C): 0.759 0.373 -0.382 -1.096 8.444 0.058 RESID 58 (R): 1.326 -0.313 1.051 1.124 0.421 0.613 RESID 59 (K): 1.446 -0.122 0.593 0.784 0.162 0.180 RESID 60 (D): 2.107 -0.036 1.453 0.580 -0.500 0.190 RESID 61 (V): 3.626 -0.401 0.328 2.082 -0.200 0.763 RESID 62 (Q): 0.240 -0.271 0.009 1.061 0.083 -0.011 RESID 63 (A): -2.077 0.030 0.586 0.396 -0.320 -0.456 RESID 64 (C): 0.648 0.409 -2.494 -6.545 7.836 -0.117 RESID 65 (D): -1.801 -0.216 -0.085 0.253 -0.187 -0.567 RESID 66 (K): -1.480 0.097 -0.720 -0.703 1.199 -0.478 RESID 67 (K): 5.321 -0.330 -1.131 0.615 0.664 0.647 RESID 68 (Y): -2.562 0.271 0.167 -1.387 0.731 -0.189 RESID 69 (D): -0.192 -0.011 0.309 -2.193 -2.138 -0.007 RESID 70 (D): -5.555 0.010 -0.114 0.044 -0.738 -0.392 RESID 71 (Q): 0.874 -0.002 -0.110 0.296 0.252 -0.225 RESID 72 (G): 0.914 ----- 0.247 0.630 ----- 0.010 RESID 73 (R): 2.305 -0.141 1.182 1.310 -0.819 0.586 RESID 74 (E): 2.262 -0.036 1.597 0.618 0.152 -0.025 RESID 75 (T): -1.505 -0.189 -0.639 0.212 1.131 -0.201 RESID 76 (A): 0.411 -0.017 2.864 0.780 -0.099 0.243 RESID 77 (C): -1.303 0.249 -0.360 -2.708 9.908 1.142 RESID 78 (A): 5.727 0.046 -0.419 0.438 1.009 -0.881 RESID 79 (K): 1.970 -0.362 1.160 1.291 0.553 0.459 RESID 80 (G): -3.554 ----- -0.104 0.268 ----- 0.687 RESID 81 (I): -0.128 -0.200 -0.275 0.948 0.498 -0.038 RESID 82 (R): -0.798 0.003 0.310 1.016 0.523 -0.103 RESID 83 (E): -2.162 0.141 -0.745 -0.215 1.125 -0.303 RESID 84 (K): -1.183 0.053 0.264 0.189 1.268 0.365 RESID 85 (Y): -0.656 -0.008 -0.025 1.070 0.524 0.118 RESID 86 (K): 0.167 0.011 ----- -0.634 -0.009 -0.001 RESID 87 (P): ----- -0.223 -0.203 0.314 -0.402 ----- RESID 88 (A): -0.086 -0.017 1.007 -0.367 1.223 -0.002 RESID 89 (V): -1.935 -0.343 -0.123 1.107 -2.499 0.103 RESID 90 (V): 5.474 -0.164 -0.222 -0.471 2.837 0.004 RESID 91 (Y): -2.559 0.105 0.040 -0.249 1.939 0.793 RESID 92 (G): -3.657 ----- 0.806 0.120 ----- -0.032 RESID 93 (Y): 3.853 -0.492 -0.180 0.770 0.719 -0.287 RESID 94 (D): -4.599 -0.154 -0.286 -1.213 0.070 0.380 RESID 95 (G): 1.049 ----- 0.038 0.081 ----- 0.081 RESID 96 (K): 0.409 -0.077 ----- 1.780 -2.540 0.232 RESID 97 (P): ----- ----- 1.387 0.249 2.078 ----- RESID 98 (L): 0.644 -0.465 0.955 1.366 -3.919 1.205 RESID 99 (D): 0.240 0.010 -1.315 -0.252 -0.183 -0.013 RESID 100 (L): 11.163 0.281 1.181 -3.013 0.529 -0.163 RESID 101 (G): 2.167 ----- 1.530 0.793 ----- 1.049 RESID 102 (F): -2.189 -0.349 2.069 0.048 -2.785 -0.254 RESID 103 (C): 4.005 -0.241 -2.953 -4.191 7.095 -0.545 RESID 104 (T): -2.945 -0.157 1.193 0.261 0.640 -0.102 RESID 105 (L): 3.859 -0.093 0.684 0.773 1.225 -0.517 RESID 106 (A): -4.098 -0.063 1.912 0.421 -1.996 -0.055 RESID 107 (G): 2.815 ----- ----- 1.963 ----- -0.213 RESID 108 (I): ----- 0.240 ----- 0.424 -0.033 ----- RESID 109 (R): ----- 0.569 3.754 -2.007 1.056 ----- RESID 110 (E): 2.192 -0.532 -0.297 1.352 -0.612 0.382 RESID 111 (V): -1.181 -0.205 -0.405 -0.110 -0.452 0.612 RESID 112 (D): 3.729 -0.115 -0.270 0.806 -0.525 -0.780 RESID 113 (C): 2.765 -1.054 -1.410 -0.836 7.168 0.206 RESID 114 (R): -1.625 -0.511 1.099 0.830 -0.581 0.346 RESID 115 (K): 3.177 -0.052 1.168 0.314 -0.077 0.087 RESID 116 (D): 3.457 -0.136 1.172 0.383 -0.292 0.733 RESID 117 (A): -0.295 -0.060 -0.744 0.121 0.668 1.000 RESID 118 (Q): -0.222 -0.224 1.133 0.569 0.689 -0.736 RESID 119 (T): -5.091 -0.191 1.044 0.168 0.203 -0.397 RESID 120 (C): -2.329 -0.037 0.176 -3.623 11.352 0.136 RESID 121 (D): -5.197 0.271 ----- -0.140 1.597 -0.822 RESID 122 (K): ----- -0.796 -1.197 0.477 -3.949 ----- RESID 123 (K): 1.772 -0.087 -0.426 -0.914 0.666 -0.375 RESID 124 (Y): -1.607 -0.290 -0.576 -1.571 -0.452 0.077 RESID 125 (E): 0.442 0.084 -1.061 -2.252 -1.088 -0.525 RESID 126 (S): -1.086 -0.405 -0.383 0.556 0.920 -0.385 RESID 127 (D): -0.556 0.080 0.102 -0.808 -0.717 0.977 RESID 128 (K): 3.066 -0.181 0.627 1.253 0.660 -0.254 RESID 129 (C): -0.798 -0.068 0.048 -1.831 10.634 -0.070 RESID 130 (L): -0.717 0.152 0.923 -1.096 0.573 0.040 RESID 131 (N): 2.063 -0.302 0.563 0.555 -0.082 0.499 RESID 132 (A): -0.937 -0.011 1.331 0.512 -0.822 0.271 RESID 133 (I): 2.901 0.017 0.359 0.556 -0.900 -0.607 RESID 134 (K): 1.643 -0.555 1.248 0.319 0.040 0.908 RESID 135 (E): -2.810 -0.173 -0.927 -0.437 0.174 -0.239 RESID 136 (K): 0.722 -0.174 -0.329 0.485 0.812 0.089 RESID 137 (Y): -3.528 -0.085 -0.404 0.934 1.547 -0.086 RESID 138 (K): 0.754 0.061 ----- 0.020 -1.076 -0.109 RESID 139 (P): ----- -0.050 0.629 -0.202 2.162 ----- RESID 140 (V): 5.326 -0.002 0.100 -0.052 1.124 0.227 RESID 141 (V): 3.222 0.092 -1.086 -1.026 0.756 0.582 RESID 142 (D): 2.223 0.231 ----- -0.829 0.864 0.056 RESID 143 (P): ----- -0.013 0.324 0.815 0.058 ----- RESID 144 (N): -1.594 0.221 ----- -0.065 0.036 0.039 RESID 145 (P): ----- 0.100 ----- -0.181 0.019 ----- RESID 146 (P): ----- 0.181 0.006 -0.974 1.585 ----- DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 107 Average Difference: -0.340 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 128 Average Difference: 0.073 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 107 Average Difference: -0.266 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 120 Average Difference: 0.023 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 2.734 ppm Count: 111 Average Difference: -0.655 +/- 2.666 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 107 Average Difference: -0.086 +/- 0.459 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 123.479 -2.438 RESID 27 (D): HA 4.638 4.638 5.048 -0.410 RESID 27 (D): C 175.878 175.878 175.237 0.641 RESID 27 (D): CA 54.382 54.382 54.446 -0.063 RESID 27 (D): CB 41.729 41.729 43.340 -1.611 RESID 27 (D): H 8.639 8.639 8.633 0.006 RESID 28 (V): N 119.901 119.901 122.243 -2.342 RESID 28 (V): HA 4.033 4.033 4.134 -0.101 RESID 28 (V): C 175.521 175.521 174.828 0.693 RESID 28 (V): CA 62.216 62.216 62.041 0.175 RESID 28 (V): CB 33.003 33.003 32.693 0.310 RESID 28 (V): H 8.113 8.113 8.346 -0.233 RESID 29 (F): N 123.707 123.707 122.037 1.670 RESID 29 (F): HA 4.656 4.656 4.545 0.111 RESID 29 (F): C 174.874 174.874 175.844 -0.970 RESID 29 (F): CA 57.159 57.159 58.309 -1.150 RESID 29 (F): CB 39.795 39.795 39.357 0.438 RESID 29 (F): H 8.255 8.255 8.231 0.024 RESID 30 (D): N 124.203 124.203 125.986 -1.783 RESID 30 (D): HA 4.838 4.838 4.912 -0.074 RESID 30 (D): CA 52.385 52.385 51.530 0.855 RESID 30 (D): CB 40.801 40.801 41.672 -0.871 RESID 30 (D): H 8.226 8.226 8.505 -0.279 RESID 31 (P): HA 4.537 4.537 4.645 -0.108 RESID 31 (P): CA 61.664 61.664 61.969 -0.305 RESID 31 (P): CB 30.826 30.826 31.562 -0.736 RESID 32 (P): HA 4.426 4.426 4.445 -0.019 RESID 32 (P): C 177.226 177.226 176.590 0.636 RESID 32 (P): CA 63.169 63.169 62.813 0.356 RESID 32 (P): CB 31.948 31.948 32.093 -0.144 RESID 33 (T): N 114.158 114.158 119.511 -5.353 RESID 33 (T): HA 4.195 4.195 4.289 -0.094 RESID 33 (T): C 174.468 174.468 175.009 -0.541 RESID 33 (T): CA 62.110 62.110 62.248 -0.138 RESID 33 (T): CB 69.975 69.975 68.684 1.291 RESID 33 (T): H 8.096 8.096 8.512 -0.416 RESID 34 (Q): N 122.411 122.411 125.003 -2.592 RESID 34 (Q): HA 4.263 4.263 4.167 0.096 RESID 34 (Q): C 175.445 175.445 175.469 -0.024 RESID 34 (Q): CA 55.763 55.763 56.223 -0.460 RESID 34 (Q): CB 29.691 29.691 28.904 0.787 RESID 34 (Q): H 8.278 8.278 8.567 -0.289 RESID 35 (Y): N 121.048 121.048 118.661 2.387 RESID 35 (Y): HA 4.520 4.520 4.536 -0.016 RESID 35 (Y): C 176.314 176.314 176.847 -0.533 RESID 35 (Y): CA 57.972 57.972 58.725 -0.753 RESID 35 (Y): CB 38.936 38.936 39.584 -0.648 RESID 35 (Y): H 8.227 8.227 7.539 0.688 RESID 36 (G): N 109.711 109.711 105.765 3.946 RESID 36 (G): C 174.128 174.128 174.252 -0.124 RESID 36 (G): CA 45.212 45.212 46.278 -1.066 RESID 36 (G): H 8.247 8.247 8.297 -0.050 RESID 37 (Y): N 120.302 120.302 121.384 -1.082 RESID 37 (Y): HA 4.482 4.482 4.844 -0.362 RESID 37 (Y): C 175.864 175.864 174.515 1.349 RESID 37 (Y): CA 58.541 58.541 55.158 3.383 RESID 37 (Y): CB 38.715 38.715 38.915 -0.200 RESID 37 (Y): H 8.101 8.101 7.829 0.272 RESID 38 (D): N 121.883 121.883 121.215 0.668 RESID 38 (D): HA 4.486 4.486 4.376 0.110 RESID 38 (D): C 176.538 176.538 175.964 0.574 RESID 38 (D): CA 54.223 54.223 54.680 -0.457 RESID 38 (D): CB 40.988 40.988 41.497 -0.509 RESID 38 (D): H 8.266 8.266 8.070 0.196 RESID 39 (G): N 107.705 107.705 110.542 -2.837 RESID 39 (G): C 173.822 173.822 173.089 0.733 RESID 39 (G): CA 45.404 45.404 44.641 0.763 RESID 39 (G): H 7.647 7.647 7.905 -0.258 RESID 40 (K): N 121.621 121.621 121.957 -0.336 RESID 40 (K): HA 4.575 4.575 4.919 -0.344 RESID 40 (K): CA 54.100 54.100 53.011 1.089 RESID 40 (K): CB 32.510 32.510 33.968 -1.458 RESID 40 (K): H 7.908 7.908 7.140 0.768 RESID 41 (P): HA 4.352 4.352 4.500 -0.148 RESID 41 (P): C 176.806 176.806 176.618 0.188 RESID 41 (P): CA 62.758 62.758 64.598 -1.840 RESID 41 (P): CB 32.314 32.314 32.572 -0.258 RESID 42 (L): N 123.488 123.488 117.785 5.703 RESID 42 (L): HA 4.049 4.049 4.529 -0.480 RESID 42 (L): C 174.973 174.973 174.771 0.202 RESID 42 (L): CA 55.436 55.436 54.124 1.312 RESID 42 (L): CB 42.093 42.093 44.407 -2.313 RESID 42 (L): H 8.499 8.499 7.636 0.863 RESID 43 (D): N 123.354 123.354 123.346 0.008 RESID 43 (D): HA 4.498 4.498 4.919 -0.421 RESID 43 (D): C 175.947 175.947 176.190 -0.243 RESID 43 (D): CA 52.858 52.858 53.228 -0.370 RESID 43 (D): CB 42.221 42.221 43.803 -1.582 RESID 43 (D): H 7.789 7.789 8.293 -0.504 RESID 44 (A): N 120.147 120.147 126.518 -6.371 RESID 44 (A): HA 3.986 3.986 4.207 -0.221 RESID 44 (A): C 179.476 179.476 178.876 0.600 RESID 44 (A): CA 55.163 55.163 54.082 1.081 RESID 44 (A): CB 18.387 18.387 19.101 -0.714 RESID 44 (A): H 8.561 8.561 8.741 -0.180 RESID 45 (S): N 115.037 115.037 115.459 -0.422 RESID 45 (S): HA 4.151 4.151 4.171 -0.020 RESID 45 (S): C 177.191 177.191 176.264 0.927 RESID 45 (S): CA 61.629 61.629 62.072 -0.443 RESID 45 (S): CB 62.804 62.804 63.127 -0.323 RESID 45 (S): H 8.466 8.466 9.124 -0.658 RESID 46 (F): N 125.030 125.030 122.558 2.472 RESID 46 (F): HA 4.231 4.231 4.329 -0.098 RESID 46 (F): C 176.850 176.850 176.453 0.397 RESID 46 (F): CA 60.806 60.806 60.861 -0.055 RESID 46 (F): CB 39.881 39.881 39.281 0.600 RESID 46 (F): H 8.034 8.034 7.678 0.356 RESID 47 (C): N 113.943 113.943 117.598 -3.655 RESID 47 (C): HA 4.251 4.251 4.101 0.150 RESID 47 (C): C 176.449 176.449 176.556 -0.107 RESID 47 (C): CA 53.600 53.600 61.673 -8.073 RESID 47 (C): CB 36.391 36.391 26.048 10.343 RESID 47 (C): H 7.691 7.691 7.755 -0.064 RESID 48 (R): N 119.958 119.958 118.819 1.139 RESID 48 (R): HA 4.080 4.080 4.183 -0.103 RESID 48 (R): C 177.904 177.904 177.112 0.792 RESID 48 (R): CA 58.907 58.907 58.103 0.804 RESID 48 (R): CB 30.171 30.171 29.154 1.018 RESID 48 (R): H 7.628 7.628 7.990 -0.362 RESID 49 (T): N 106.445 106.445 114.430 -7.985 RESID 49 (T): HA 4.385 4.385 4.211 0.174 RESID 49 (T): C 174.758 174.758 174.436 0.322 RESID 49 (T): CA 61.573 61.573 64.252 -2.679 RESID 49 (T): CB 68.794 68.794 68.430 0.364 RESID 49 (T): H 7.307 7.307 7.162 0.145 RESID 50 (A): N 122.242 122.242 121.027 1.215 RESID 50 (A): HA 4.404 4.404 4.013 0.391 RESID 50 (A): C 178.554 178.554 177.080 1.474 RESID 50 (A): CA 52.381 52.381 53.473 -1.092 RESID 50 (A): CB 18.395 18.395 19.354 -0.959 RESID 50 (A): H 7.401 7.401 7.254 0.147 RESID 51 (G): N 110.604 110.604 104.393 6.211 RESID 51 (G): CA 47.022 47.022 45.333 1.689 RESID 51 (G): H 8.285 8.285 7.876 0.409 RESID 52 (S): HA 4.382 4.382 4.163 0.219 RESID 52 (S): C 175.774 175.774 176.335 -0.561 RESID 52 (S): CA 60.803 60.803 60.377 0.426 RESID 52 (S): CB 62.827 62.827 62.811 0.016 RESID 53 (R): N 119.682 119.682 120.544 -0.862 RESID 53 (R): HA 4.880 4.880 4.631 0.249 RESID 53 (R): C 175.796 175.796 177.604 -1.808 RESID 53 (R): CA 55.738 55.738 56.344 -0.607 RESID 53 (R): CB 30.237 30.237 28.707 1.530 RESID 53 (R): H 7.894 7.894 8.106 -0.212 RESID 54 (E): N 122.318 122.318 121.511 0.807 RESID 54 (E): HA 3.595 3.595 4.079 -0.484 RESID 54 (E): C 177.523 177.523 178.035 -0.512 RESID 54 (E): CA 61.223 61.223 60.172 1.051 RESID 54 (E): CB 28.937 28.937 29.347 -0.410 RESID 54 (E): H 7.730 7.730 8.056 -0.326 RESID 55 (K): N 118.377 118.377 117.379 0.998 RESID 55 (K): HA 3.828 3.828 4.146 -0.318 RESID 55 (K): C 179.205 179.205 178.895 0.310 RESID 55 (K): CA 60.427 60.427 58.904 1.523 RESID 55 (K): CB 31.601 31.601 32.429 -0.828 RESID 55 (K): H 8.659 8.659 7.539 1.120 RESID 56 (D): N 121.614 121.614 120.084 1.530 RESID 56 (D): HA 4.311 4.311 4.671 -0.360 RESID 56 (D): C 177.393 177.393 177.810 -0.417 RESID 56 (D): CA 57.316 57.316 56.786 0.530 RESID 56 (D): CB 40.423 40.423 41.045 -0.622 RESID 56 (D): H 7.646 7.646 7.851 -0.205 RESID 57 (C): N 120.345 120.345 121.009 -0.664 RESID 57 (C): HA 3.601 3.601 4.296 -0.695 RESID 57 (C): C 175.772 175.772 177.007 -1.235 RESID 57 (C): CA 60.197 60.197 61.278 -1.081 RESID 57 (C): CB 33.966 33.966 26.609 7.357 RESID 57 (C): H 8.042 8.042 8.772 -0.730 RESID 58 (R): N 120.293 120.293 119.249 1.044 RESID 58 (R): HA 3.676 3.676 3.987 -0.311 RESID 58 (R): C 179.633 179.633 177.808 1.825 RESID 58 (R): CA 60.386 60.386 59.077 1.309 RESID 58 (R): CB 29.841 29.841 29.411 0.430 RESID 58 (R): H 8.531 8.531 8.031 0.500 RESID 59 (K): N 121.166 121.166 119.444 1.722 RESID 59 (K): HA 4.036 4.036 4.231 -0.195 RESID 59 (K): C 179.220 179.220 178.298 0.922 RESID 59 (K): CA 59.530 59.530 58.163 1.367 RESID 59 (K): CB 32.110 32.110 32.719 -0.609 RESID 59 (K): H 7.633 7.633 7.400 0.233 RESID 60 (D): N 122.166 122.166 119.584 2.582 RESID 60 (D): HA 4.431 4.431 4.519 -0.088 RESID 60 (D): C 179.709 179.709 178.786 0.923 RESID 60 (D): CA 57.703 57.703 57.642 0.061 RESID 60 (D): CB 40.672 40.672 41.124 -0.452 RESID 60 (D): H 8.221 8.221 8.403 -0.182 RESID 61 (V): N 121.312 121.312 119.359 1.953 RESID 61 (V): HA 3.401 3.401 3.610 -0.208 RESID 61 (V): C 178.339 178.339 178.019 0.320 RESID 61 (V): CA 67.133 67.133 66.674 0.459 RESID 61 (V): CB 31.657 31.657 31.603 0.054 RESID 61 (V): H 8.916 8.916 8.319 0.597 RESID 62 (Q): N 119.166 119.166 118.463 0.703 RESID 62 (Q): HA 3.942 3.942 4.114 -0.172 RESID 62 (Q): C 177.293 177.293 177.893 -0.600 RESID 62 (Q): CA 58.280 58.280 58.428 -0.148 RESID 62 (Q): CB 28.371 28.371 28.797 -0.426 RESID 62 (Q): H 7.697 7.697 7.746 -0.049 RESID 63 (A): N 118.964 118.964 122.269 -3.305 RESID 63 (A): HA 4.242 4.242 4.269 -0.027 RESID 63 (A): C 177.221 177.221 177.860 -0.639 RESID 63 (A): CA 53.137 53.137 53.242 -0.105 RESID 63 (A): CB 18.897 18.897 19.236 -0.339 RESID 63 (A): H 7.508 7.508 7.491 0.017 RESID 64 (C): N 119.081 119.081 119.270 -0.189 RESID 64 (C): HA 4.953 4.953 4.241 0.712 RESID 64 (C): C 172.052 172.052 174.796 -2.744 RESID 64 (C): CA 51.880 51.880 60.287 -8.407 RESID 64 (C): CB 34.328 34.328 25.659 8.669 RESID 64 (C): H 7.354 7.354 8.151 -0.797 RESID 65 (D): N 124.167 124.167 127.126 -2.959 RESID 65 (D): HA 4.325 4.325 4.405 -0.080 RESID 65 (D): C 176.496 176.496 176.323 0.173 RESID 65 (D): CA 56.724 56.724 56.451 0.273 RESID 65 (D): CB 41.313 41.313 41.316 -0.004 RESID 65 (D): H 8.142 8.142 8.606 -0.464 RESID 66 (K): N 118.844 118.844 119.927 -1.083 RESID 66 (K): HA 4.524 4.524 4.489 0.035 RESID 66 (K): C 175.586 175.586 176.620 -1.034 RESID 66 (K): CA 55.275 55.275 55.436 -0.161 RESID 66 (K): CB 32.598 32.598 31.379 1.219 RESID 66 (K): H 7.858 7.858 8.443 -0.585 RESID 67 (K): N 126.081 126.081 121.460 4.621 RESID 67 (K): HA 3.915 3.915 4.272 -0.357 RESID 67 (K): C 174.665 174.665 174.958 -0.293 RESID 67 (K): CA 57.827 57.827 56.447 1.380 RESID 67 (K): CB 34.059 34.059 33.270 0.789 RESID 67 (K): H 8.790 8.790 8.384 0.406 RESID 68 (Y): N 114.138 114.138 117.958 -3.820 RESID 68 (Y): HA 5.259 5.259 4.858 0.401 RESID 68 (Y): C 175.767 175.767 174.221 1.546 RESID 68 (Y): CA 55.880 55.880 57.046 -1.166 RESID 68 (Y): CB 42.363 42.363 42.115 0.248 RESID 68 (Y): H 7.294 7.294 7.386 -0.092 RESID 69 (D): N 121.807 121.807 121.742 0.065 RESID 69 (D): HA 4.640 4.640 4.684 -0.044 RESID 69 (D): C 177.812 177.812 177.551 0.261 RESID 69 (D): CA 52.110 52.110 53.725 -1.615 RESID 69 (D): CB 41.440 41.440 43.369 -1.929 RESID 69 (D): H 8.995 8.995 8.984 0.011 RESID 70 (D): N 116.686 116.686 125.011 -8.325 RESID 70 (D): HA 4.424 4.424 4.457 -0.033 RESID 70 (D): C 177.054 177.054 176.735 0.319 RESID 70 (D): CA 56.381 56.381 56.475 -0.094 RESID 70 (D): CB 40.248 40.248 40.645 -0.397 RESID 70 (D): H 8.369 8.369 8.830 -0.461 RESID 71 (Q): N 117.949 117.949 117.263 0.686 RESID 71 (Q): HA 4.456 4.456 4.454 0.002 RESID 71 (Q): C 176.273 176.273 176.635 -0.362 RESID 71 (Q): CA 55.367 55.367 54.651 0.716 RESID 71 (Q): CB 29.330 29.330 28.689 0.641 RESID 71 (Q): H 8.274 8.274 7.974 0.300 RESID 72 (G): N 108.369 108.369 106.476 1.893 RESID 72 (G): C 174.145 174.145 174.274 -0.129 RESID 72 (G): CA 45.823 45.823 45.264 0.559 RESID 72 (G): H 8.174 8.174 8.126 0.048 RESID 73 (R): N 121.554 121.554 119.623 1.931 RESID 73 (R): HA 4.485 4.485 4.522 -0.037 RESID 73 (R): C 176.855 176.855 175.586 1.269 RESID 73 (R): CA 55.289 55.289 53.945 1.344 RESID 73 (R): CB 30.558 30.558 31.475 -0.917 RESID 73 (R): H 8.462 8.462 8.203 0.259 RESID 74 (E): N 122.784 122.784 119.599 3.185 RESID 74 (E): HA 4.483 4.483 4.579 -0.096 RESID 74 (E): C 178.098 178.098 176.278 1.820 RESID 74 (E): CA 57.184 57.184 55.475 1.709 RESID 74 (E): CB 30.777 30.777 30.430 0.347 RESID 74 (E): H 8.703 8.703 8.543 0.160 RESID 75 (T): N 114.563 114.563 113.464 1.099 RESID 75 (T): HA 4.212 4.212 4.342 -0.130 RESID 75 (T): C 175.170 175.170 175.650 -0.480 RESID 75 (T): CA 60.589 60.589 60.587 0.002 RESID 75 (T): CB 70.952 70.952 70.146 0.806 RESID 75 (T): H 7.717 7.717 8.135 -0.418 RESID 76 (A): N 122.097 122.097 122.444 -0.347 RESID 76 (A): HA 4.038 4.038 4.025 0.013 RESID 76 (A): C 181.906 181.906 179.346 2.560 RESID 76 (A): CA 55.654 55.654 55.039 0.615 RESID 76 (A): CB 17.993 17.993 18.048 -0.055 RESID 76 (A): H 8.734 8.734 8.579 0.155 RESID 77 (C): N 115.347 115.347 116.648 -1.301 RESID 77 (C): HA 4.480 4.480 4.187 0.293 RESID 77 (C): C 176.299 176.299 176.648 -0.349 RESID 77 (C): CA 57.701 57.701 60.685 -2.984 RESID 77 (C): CB 35.631 35.631 25.499 10.132 RESID 77 (C): H 9.073 9.073 8.246 0.827 RESID 78 (A): N 128.517 128.517 122.967 5.550 RESID 78 (A): HA 3.855 3.855 3.781 0.074 RESID 78 (A): C 178.736 178.736 178.962 -0.226 RESID 78 (A): CA 55.633 55.633 55.172 0.461 RESID 78 (A): CB 19.191 19.191 17.877 1.314 RESID 78 (A): H 7.174 7.174 7.816 -0.642 RESID 79 (K): N 118.706 118.706 120.091 -1.385 RESID 79 (K): HA 3.803 3.803 4.112 -0.309 RESID 79 (K): C 179.611 179.611 179.180 0.431 RESID 79 (K): CA 59.725 59.725 59.042 0.683 RESID 79 (K): CB 32.653 32.653 32.202 0.451 RESID 79 (K): H 8.313 8.313 7.963 0.350 RESID 80 (G): N 104.822 104.822 107.469 -2.647 RESID 80 (G): C 176.504 176.504 176.128 0.376 RESID 80 (G): CA 46.839 46.839 46.978 -0.139 RESID 80 (G): H 8.175 8.175 7.565 0.610 RESID 81 (I): N 123.697 123.697 123.459 0.238 RESID 81 (I): HA 3.795 3.795 3.830 -0.035 RESID 81 (I): C 177.334 177.334 178.157 -0.823 RESID 81 (I): CA 65.281 65.281 65.559 -0.278 RESID 81 (I): CB 38.335 38.335 37.548 0.787 RESID 81 (I): H 7.590 7.590 8.036 -0.446 RESID 82 (R): N 118.161 118.161 118.397 -0.236 RESID 82 (R): HA 3.935 3.935 3.923 0.012 RESID 82 (R): C 178.662 178.662 178.921 -0.259 RESID 82 (R): CA 59.702 59.702 58.859 0.843 RESID 82 (R): CB 29.899 29.899 29.176 0.723 RESID 82 (R): H 7.569 7.569 8.331 -0.762 RESID 83 (E): N 115.085 115.085 118.341 -3.256 RESID 83 (E): HA 4.031 4.031 4.083 -0.052 RESID 83 (E): C 178.224 178.224 179.239 -1.015 RESID 83 (E): CA 58.304 58.304 58.576 -0.272 RESID 83 (E): CB 30.031 30.031 29.207 0.824 RESID 83 (E): H 7.786 7.786 7.699 0.087 RESID 84 (K): N 119.183 119.183 118.924 0.259 RESID 84 (K): HA 3.830 3.830 4.026 -0.196 RESID 84 (K): C 177.933 177.933 178.737 -0.804 RESID 84 (K): CA 59.043 59.043 58.514 0.529 RESID 84 (K): CB 33.650 33.650 33.076 0.574 RESID 84 (K): H 7.968 7.968 8.196 -0.228 RESID 85 (Y): N 113.663 113.663 116.403 -2.740 RESID 85 (Y): HA 4.703 4.703 4.596 0.107 RESID 85 (Y): C 174.729 174.729 175.414 -0.685 RESID 85 (Y): CA 57.202 57.202 57.345 -0.143 RESID 85 (Y): CB 37.902 37.902 37.361 0.541 RESID 85 (Y): H 7.562 7.562 8.066 -0.504 RESID 86 (K): N 121.862 121.862 123.527 -1.665 RESID 86 (K): HA 4.512 4.512 4.409 0.103 RESID 86 (K): CA 54.942 54.942 55.991 -1.049 RESID 86 (K): CB 32.102 32.102 32.696 -0.594 RESID 86 (K): H 7.222 7.222 7.741 -0.519 RESID 87 (P): HA 4.323 4.323 4.559 -0.236 RESID 87 (P): C 176.576 176.576 176.300 0.276 RESID 87 (P): CA 63.020 63.020 62.824 0.196 RESID 87 (P): CB 32.240 32.240 32.517 -0.277 RESID 88 (A): N 125.029 125.029 128.959 -3.930 RESID 88 (A): HA 4.254 4.254 4.212 0.042 RESID 88 (A): C 177.301 177.301 176.741 0.560 RESID 88 (A): CA 52.281 52.281 52.651 -0.370 RESID 88 (A): CB 19.202 19.202 17.959 1.243 RESID 88 (A): H 8.329 8.329 8.417 -0.088 RESID 89 (V): N 121.843 121.843 119.395 2.448 RESID 89 (V): HA 3.944 3.944 4.403 -0.459 RESID 89 (V): C 174.791 174.791 174.134 0.657 RESID 89 (V): CA 61.981 61.981 60.351 1.630 RESID 89 (V): CB 33.485 33.485 34.961 -1.476 RESID 89 (V): H 8.075 8.075 7.751 0.324 RESID 90 (V): N 125.399 125.399 118.521 6.878 RESID 90 (V): HA 4.138 4.138 4.264 -0.126 RESID 90 (V): C 174.340 174.340 175.267 -0.927 RESID 90 (V): CA 61.162 61.162 61.901 -0.739 RESID 90 (V): CB 33.866 33.866 31.557 2.309 RESID 90 (V): H 8.229 8.229 7.919 0.310 RESID 91 (Y): N 124.848 124.848 127.556 -2.708 RESID 91 (Y): HA 4.771 4.771 4.769 0.002 RESID 91 (Y): C 176.658 176.658 176.418 0.240 RESID 91 (Y): CA 58.084 58.084 57.988 0.096 RESID 91 (Y): CB 41.535 41.535 40.501 1.034 RESID 91 (Y): H 9.145 9.145 7.959 1.186 RESID 92 (G): N 106.185 106.185 107.010 -0.825 RESID 92 (G): C 175.681 175.681 175.096 0.585 RESID 92 (G): CA 43.975 43.975 43.593 0.382 RESID 92 (G): H 8.730 8.730 8.741 -0.011 RESID 93 (Y): N 121.815 121.815 117.760 4.055 RESID 93 (Y): HA 3.975 3.975 4.342 -0.367 RESID 93 (Y): C 176.035 176.035 176.267 -0.232 RESID 93 (Y): CA 61.046 61.046 60.390 0.656 RESID 93 (Y): CB 38.425 38.425 38.052 0.373 RESID 93 (Y): H 8.711 8.711 8.597 0.114 RESID 94 (D): N 115.507 115.507 118.368 -2.861 RESID 94 (D): HA 4.288 4.288 4.562 -0.275 RESID 94 (D): C 177.063 177.063 177.376 -0.313 RESID 94 (D): CA 53.011 53.011 53.482 -0.471 RESID 94 (D): CB 40.167 40.167 40.801 -0.634 RESID 94 (D): H 8.010 8.010 7.602 0.408 RESID 95 (G): N 107.196 107.196 107.534 -0.338 RESID 95 (G): C 173.936 173.936 174.290 -0.354 RESID 95 (G): CA 45.392 45.392 44.837 0.555 RESID 95 (G): H 7.986 7.986 7.572 0.414 RESID 96 (K): N 121.258 121.258 121.087 0.171 RESID 96 (K): HA 4.784 4.784 4.574 0.210 RESID 96 (K): CA 54.114 54.114 54.400 -0.286 RESID 96 (K): CB 31.762 31.762 32.471 -0.709 RESID 96 (K): H 7.877 7.877 7.625 0.252 RESID 97 (P): C 177.170 177.170 175.959 1.211 RESID 97 (P): CA 63.137 63.137 62.454 0.683 RESID 97 (P): CB 32.240 32.240 30.683 1.557 RESID 98 (L): N 123.503 123.503 119.061 4.442 RESID 98 (L): HA 4.360 4.360 4.535 -0.175 RESID 98 (L): C 176.354 176.354 176.650 -0.296 RESID 98 (L): CA 53.927 53.927 52.940 0.987 RESID 98 (L): CB 42.272 42.272 42.267 0.005 RESID 98 (L): H 8.850 8.850 7.548 1.302 RESID 99 (D): N 122.212 122.212 121.560 0.652 RESID 99 (D): HA 4.597 4.597 4.662 -0.065 RESID 99 (D): C 175.819 175.819 176.882 -1.063 RESID 99 (D): CA 53.856 53.856 54.476 -0.620 RESID 99 (D): CB 40.989 40.989 42.627 -1.637 RESID 99 (D): H 8.517 8.517 8.406 0.111 RESID 100 (L): N 125.874 125.874 112.367 13.507 RESID 100 (L): HA 4.366 4.366 3.907 0.459 RESID 100 (L): C 178.426 178.426 177.754 0.672 RESID 100 (L): CA 53.631 53.631 55.771 -2.140 RESID 100 (L): CB 40.676 40.676 39.408 1.268 RESID 100 (L): H 8.281 8.281 8.562 -0.281 RESID 101 (G): N 110.604 110.604 109.886 0.718 RESID 101 (G): C 176.936 176.936 175.134 1.802 RESID 101 (G): CA 47.827 47.827 47.296 0.531 RESID 101 (G): H 8.914 8.914 8.740 0.174 RESID 102 (F): N 117.639 117.639 114.038 3.601 RESID 102 (F): HA 4.381 4.381 5.003 -0.622 RESID 102 (F): C 177.878 177.878 174.839 3.039 RESID 102 (F): CA 59.139 59.139 55.622 3.517 RESID 102 (F): CB 36.935 36.935 38.121 -1.186 RESID 102 (F): H 7.992 7.992 7.797 0.195 RESID 103 (C): N 121.136 121.136 118.301 2.835 RESID 103 (C): HA 4.385 4.385 5.107 -0.722 RESID 103 (C): C 172.780 172.780 176.596 -3.816 RESID 103 (C): CA 53.696 53.696 58.328 -4.631 RESID 103 (C): CB 34.237 34.237 28.196 6.041 RESID 103 (C): H 7.362 7.362 7.381 -0.019 RESID 104 (T): N 114.773 114.773 115.779 -1.006 RESID 104 (T): HA 3.984 3.984 4.239 -0.255 RESID 104 (T): C 176.624 176.624 175.684 0.940 RESID 104 (T): CA 65.180 65.180 64.489 0.691 RESID 104 (T): CB 69.062 69.062 68.349 0.713 RESID 104 (T): H 7.864 7.864 7.683 0.181 RESID 105 (L): N 119.785 119.785 120.378 -0.593 RESID 105 (L): HA 4.331 4.331 4.176 0.155 RESID 105 (L): C 177.208 177.208 177.687 -0.479 RESID 105 (L): CA 55.453 55.453 56.878 -1.425 RESID 105 (L): CB 41.293 41.293 41.502 -0.209 RESID 105 (L): H 7.238 7.238 7.980 -0.742 RESID 106 (A): N 119.309 119.309 119.088 0.221 RESID 106 (A): HA 4.527 4.527 4.389 0.138 RESID 106 (A): C 178.769 178.769 178.729 0.040 RESID 106 (A): CA 52.049 52.049 52.804 -0.755 RESID 106 (A): CB 18.820 18.820 19.870 -1.050 RESID 106 (A): H 7.432 7.432 8.198 -0.766 RESID 107 (G): N 109.793 109.793 107.382 2.411 RESID 107 (G): CA 47.119 47.119 46.647 0.472 RESID 107 (G): H 7.918 7.918 7.676 0.242 RESID 108 (I): HA 4.266 4.266 3.803 0.463 RESID 108 (I): CA 63.263 63.263 63.915 -0.652 RESID 108 (I): CB 38.261 38.261 37.636 0.625 RESID 109 (R): HA 4.755 4.755 4.229 0.526 RESID 109 (R): C 181.344 181.344 177.241 4.103 RESID 109 (R): CA 55.939 55.939 55.245 0.694 RESID 109 (R): CB 30.283 30.283 28.461 1.822 RESID 110 (E): N 122.944 122.944 120.962 1.982 RESID 110 (E): HA 3.617 3.617 4.129 -0.512 RESID 110 (E): C 177.797 177.797 178.168 -0.371 RESID 110 (E): CA 60.728 60.728 60.061 0.667 RESID 110 (E): CB 28.871 28.871 29.476 -0.605 RESID 110 (E): H 8.003 8.003 7.601 0.402 RESID 111 (V): N 117.101 117.101 113.940 3.161 RESID 111 (V): HA 3.511 3.511 3.730 -0.219 RESID 111 (V): C 177.710 177.710 177.596 0.114 RESID 111 (V): CA 66.430 66.430 65.414 1.016 RESID 111 (V): CB 31.213 31.213 31.506 -0.293 RESID 111 (V): H 8.106 8.106 7.970 0.136 RESID 112 (D): N 122.242 122.242 119.665 2.577 RESID 112 (D): HA 4.304 4.304 4.467 -0.163 RESID 112 (D): C 176.912 176.912 178.307 -1.395 RESID 112 (D): CA 57.417 57.417 57.219 0.198 RESID 112 (D): CB 40.476 40.476 41.226 -0.750 RESID 112 (D): H 7.401 7.401 7.731 -0.330 RESID 113 (C): N 120.819 120.819 120.884 -0.065 RESID 113 (C): HA 3.309 3.309 4.110 -0.801 RESID 113 (C): C 175.270 175.270 176.535 -1.265 RESID 113 (C): CA 59.759 59.759 61.074 -1.315 RESID 113 (C): CB 33.835 33.835 25.971 7.864 RESID 113 (C): H 7.785 7.785 8.480 -0.695 RESID 114 (R): N 118.654 118.654 119.453 -0.799 RESID 114 (R): HA 3.641 3.641 3.907 -0.266 RESID 114 (R): C 179.018 179.018 178.324 0.694 RESID 114 (R): CA 60.193 60.193 59.315 0.879 RESID 114 (R): CB 29.713 29.713 30.012 -0.299 RESID 114 (R): H 8.142 8.142 7.771 0.371 RESID 115 (K): N 120.964 120.964 116.809 4.155 RESID 115 (K): HA 4.030 4.030 4.150 -0.120 RESID 115 (K): C 180.092 180.092 177.572 2.520 RESID 115 (K): CA 59.568 59.568 58.948 0.620 RESID 115 (K): CB 32.221 32.221 32.366 -0.145 RESID 115 (K): H 7.936 7.936 7.646 0.290 RESID 116 (D): N 121.690 121.690 118.864 2.826 RESID 116 (D): HA 4.513 4.513 4.613 -0.100 RESID 116 (D): C 179.419 179.419 178.021 1.398 RESID 116 (D): CA 57.237 57.237 56.651 0.586 RESID 116 (D): CB 40.648 40.648 41.046 -0.398 RESID 116 (D): H 8.558 8.558 7.375 1.183 RESID 117 (A): N 122.784 122.784 123.137 -0.353 RESID 117 (A): HA 4.023 4.023 4.209 -0.186 RESID 117 (A): C 178.789 178.789 179.587 -0.798 RESID 117 (A): CA 55.051 55.051 55.517 -0.466 RESID 117 (A): CB 19.175 19.175 18.613 0.561 RESID 117 (A): H 8.703 8.703 8.286 0.417 RESID 118 (Q): N 115.510 115.510 115.097 0.413 RESID 118 (Q): HA 3.944 3.944 4.221 -0.277 RESID 118 (Q): C 178.745 178.745 177.420 1.325 RESID 118 (Q): CA 58.482 58.482 57.474 1.008 RESID 118 (Q): CB 28.397 28.397 28.437 -0.040 RESID 118 (Q): H 7.664 7.664 8.576 -0.912 RESID 119 (T): N 110.110 110.110 109.942 0.168 RESID 119 (T): HA 4.237 4.237 4.363 -0.126 RESID 119 (T): C 175.861 175.861 175.766 0.095 RESID 119 (T): CA 64.604 64.604 63.709 0.895 RESID 119 (T): CB 69.716 69.716 68.801 0.915 RESID 119 (T): H 7.726 7.726 7.719 0.007 RESID 120 (C): N 118.523 118.523 122.299 -3.776 RESID 120 (C): HA 4.733 4.733 4.391 0.342 RESID 120 (C): C 175.165 175.165 175.193 -0.028 RESID 120 (C): CA 52.973 52.973 59.386 -6.412 RESID 120 (C): CB 36.731 36.731 24.815 11.916 RESID 120 (C): H 7.756 7.756 8.445 -0.689 RESID 121 (D): N 119.081 119.081 121.499 -2.418 RESID 121 (D): HA 4.678 4.678 4.434 0.244 RESID 121 (D): CA 56.224 56.224 57.214 -0.990 RESID 121 (D): CB 42.731 42.731 41.373 1.358 RESID 121 (D): H 7.354 7.354 8.432 -1.078 RESID 122 (K): HA 3.575 3.575 4.455 -0.880 RESID 122 (K): C 175.510 175.510 177.959 -2.449 RESID 122 (K): CA 57.839 57.839 57.323 0.516 RESID 122 (K): CB 30.750 30.750 34.943 -4.193 RESID 123 (K): N 119.980 119.980 119.760 0.220 RESID 123 (K): HA 4.294 4.294 4.616 -0.322 RESID 123 (K): C 176.968 176.968 178.205 -1.237 RESID 123 (K): CA 55.904 55.904 57.950 -2.046 RESID 123 (K): CB 33.232 33.232 33.532 -0.301 RESID 123 (K): H 7.799 7.799 8.510 -0.711 RESID 124 (Y): N 122.378 122.378 121.212 1.166 RESID 124 (Y): HA 3.895 3.895 4.315 -0.420 RESID 124 (Y): C 177.126 177.126 176.251 0.875 RESID 124 (Y): CA 60.211 60.211 60.680 -0.469 RESID 124 (Y): CB 38.271 38.271 38.602 -0.331 RESID 124 (Y): H 8.536 8.536 8.380 0.156 RESID 125 (E): N 118.610 118.610 116.652 1.958 RESID 125 (E): HA 4.268 4.268 4.392 -0.124 RESID 125 (E): C 177.387 177.387 177.387 0.000 RESID 125 (E): CA 55.759 55.759 57.525 -1.766 RESID 125 (E): CB 27.321 27.321 29.057 -1.736 RESID 125 (E): H 8.385 8.385 8.637 -0.252 RESID 126 (S): N 115.949 115.949 116.282 -0.333 RESID 126 (S): HA 3.959 3.959 4.198 -0.239 RESID 126 (S): C 176.047 176.047 176.246 -0.199 RESID 126 (S): CA 62.439 62.439 61.260 1.179 RESID 126 (S): CB 63.299 63.299 62.852 0.447 RESID 126 (S): H 7.823 7.823 8.009 -0.186 RESID 127 (D): N 120.920 120.920 122.003 -1.083 RESID 127 (D): HA 4.407 4.407 4.306 0.101 RESID 127 (D): C 178.234 178.234 177.955 0.279 RESID 127 (D): CA 57.411 57.411 57.711 -0.300 RESID 127 (D): CB 39.716 39.716 40.810 -1.094 RESID 127 (D): H 8.683 8.683 7.811 0.872 RESID 128 (K): N 121.753 121.753 117.575 4.178 RESID 128 (K): HA 4.004 4.004 4.138 -0.134 RESID 128 (K): C 179.395 179.395 178.350 1.045 RESID 128 (K): CA 59.471 59.471 58.267 1.204 RESID 128 (K): CB 32.401 32.401 31.684 0.717 RESID 128 (K): H 7.771 7.771 8.162 -0.391 RESID 129 (C): N 120.109 120.109 120.386 -0.277 RESID 129 (C): HA 4.194 4.194 4.413 -0.219 RESID 129 (C): C 176.779 176.779 176.983 -0.204 RESID 129 (C): CA 59.790 59.790 60.707 -0.917 RESID 129 (C): CB 36.879 36.879 26.490 10.389 RESID 129 (C): H 7.973 7.973 7.738 0.235 RESID 130 (L): N 121.804 121.804 122.436 -0.632 RESID 130 (L): HA 4.090 4.090 4.044 0.046 RESID 130 (L): C 179.373 179.373 179.026 0.347 RESID 130 (L): CA 57.368 57.368 58.209 -0.841 RESID 130 (L): CB 42.098 42.098 41.141 0.957 RESID 130 (L): H 8.666 8.666 8.763 -0.097 RESID 131 (N): N 118.535 118.535 115.779 2.756 RESID 131 (N): HA 4.238 4.238 4.365 -0.127 RESID 131 (N): C 177.830 177.830 177.260 0.570 RESID 131 (N): CA 56.256 56.256 55.817 0.439 RESID 131 (N): CB 37.817 37.817 38.122 -0.305 RESID 131 (N): H 8.438 8.438 8.016 0.422 RESID 132 (A): N 121.485 121.485 123.094 -1.609 RESID 132 (A): HA 4.219 4.219 4.241 -0.022 RESID 132 (A): C 180.726 180.726 179.573 1.153 RESID 132 (A): CA 54.963 54.963 54.618 0.345 RESID 132 (A): CB 17.821 17.821 18.920 -1.099 RESID 132 (A): H 7.541 7.541 7.396 0.145 RESID 133 (I): N 120.979 120.979 118.700 2.279 RESID 133 (I): HA 3.931 3.931 3.781 0.150 RESID 133 (I): C 178.114 178.114 178.272 -0.158 RESID 133 (I): CA 63.353 63.353 63.883 -0.530 RESID 133 (I): CB 36.454 36.454 36.754 -0.300 RESID 133 (I): H 7.551 7.551 8.485 -0.934 RESID 134 (K): N 121.415 121.415 118.442 2.973 RESID 134 (K): HA 3.588 3.588 4.063 -0.475 RESID 134 (K): C 179.561 179.561 178.378 1.183 RESID 134 (K): CA 60.108 60.108 59.914 0.194 RESID 134 (K): CB 32.161 32.161 32.412 -0.251 RESID 134 (K): H 8.414 8.414 7.630 0.784 RESID 135 (E): N 116.099 116.099 118.450 -2.351 RESID 135 (E): HA 3.929 3.929 4.171 -0.242 RESID 135 (E): C 178.239 178.239 178.792 -0.553 RESID 135 (E): CA 58.646 58.646 58.842 -0.195 RESID 135 (E): CB 29.638 29.638 28.907 0.731 RESID 135 (E): H 7.473 7.473 7.879 -0.406 RESID 136 (K): N 119.805 119.805 119.079 0.726 RESID 136 (K): HA 3.906 3.906 4.059 -0.153 RESID 136 (K): C 177.600 177.600 177.710 -0.110 RESID 136 (K): CA 58.749 58.749 57.772 0.977 RESID 136 (K): CB 33.238 33.238 32.293 0.945 RESID 136 (K): H 7.540 7.540 7.689 -0.149 RESID 137 (Y): N 114.768 114.768 116.804 -2.036 RESID 137 (Y): HA 4.523 4.523 4.537 -0.014 RESID 137 (Y): C 174.690 174.690 174.624 0.066 RESID 137 (Y): CA 58.359 58.359 56.985 1.374 RESID 137 (Y): CB 38.328 38.328 37.620 0.708 RESID 137 (Y): H 7.488 7.488 7.419 0.069 RESID 138 (K): N 123.694 123.694 121.580 2.114 RESID 138 (K): HA 4.501 4.501 4.363 0.138 RESID 138 (K): CA 55.282 55.282 55.063 0.219 RESID 138 (K): CB 32.124 32.124 31.961 0.163 RESID 138 (K): H 7.217 7.217 7.258 -0.041 RESID 139 (P): HA 4.452 4.452 4.529 -0.077 RESID 139 (P): C 176.974 176.974 176.823 0.151 RESID 139 (P): CA 63.189 63.189 62.851 0.338 RESID 139 (P): CB 32.251 32.251 32.323 -0.072 RESID 140 (V): N 121.098 121.098 119.726 1.372 RESID 140 (V): HA 4.102 4.102 4.253 -0.151 RESID 140 (V): C 176.207 176.207 176.454 -0.247 RESID 140 (V): CA 62.356 62.356 62.352 0.004 RESID 140 (V): CB 33.256 33.256 31.803 1.453 RESID 140 (V): H 8.272 8.272 8.020 0.252 RESID 141 (V): N 124.167 124.167 121.755 2.412 RESID 141 (V): HA 4.122 4.122 4.124 -0.002 RESID 141 (V): C 175.415 175.415 176.177 -0.762 RESID 141 (V): CA 61.731 61.731 62.348 -0.617 RESID 141 (V): CB 33.145 33.145 32.397 0.748 RESID 141 (V): H 8.142 8.142 7.525 0.617 RESID 142 (D): N 126.737 126.737 125.267 1.470 RESID 142 (D): HA 4.812 4.812 4.768 0.044 RESID 142 (D): CA 52.217 52.217 52.153 0.064 RESID 142 (D): CB 41.368 41.368 40.504 0.864 RESID 142 (D): H 8.419 8.419 8.309 0.110 RESID 143 (P): HA 4.411 4.411 4.453 -0.042 RESID 143 (P): C 176.662 176.662 175.952 0.710 RESID 143 (P): CA 63.247 63.247 62.585 0.662 RESID 143 (P): CB 32.310 32.310 32.262 0.048 RESID 144 (N): N 119.287 119.287 119.193 0.094 RESID 144 (N): HA 4.947 4.947 4.931 0.016 RESID 144 (N): CA 51.633 51.633 51.604 0.029 RESID 144 (N): CB 38.859 38.859 38.498 0.361 RESID 144 (N): H 8.432 8.432 8.390 0.042 RESID 145 (P): HA 4.680 4.680 4.544 0.136 RESID 145 (P): CA 61.640 61.640 61.964 -0.324 RESID 145 (P): CB 30.918 30.918 31.663 -0.745 RESID 146 (P): HA 4.377 4.377 4.280 0.097 RESID 146 (P): C 175.876 175.876 175.825 0.051 RESID 146 (P): CA 63.174 63.174 63.635 -0.461 RESID 146 (P): CB 31.939 31.939 31.088 0.851 N HA C CA CB H RESID 28 (V): -2.342 -0.101 0.693 0.175 0.310 -0.233 RESID 29 (F): 1.670 0.111 -0.970 -1.150 0.438 0.024 RESID 30 (D): -1.783 -0.074 ----- 0.855 -0.871 -0.279 RESID 31 (P): ----- -0.108 ----- -0.305 -0.736 ----- RESID 32 (P): ----- -0.019 0.636 0.356 -0.144 ----- RESID 33 (T): -5.353 -0.094 -0.541 -0.138 1.291 -0.416 RESID 34 (Q): -2.592 0.096 -0.024 -0.460 0.787 -0.289 RESID 35 (Y): 2.387 -0.016 -0.533 -0.753 -0.648 0.688 RESID 36 (G): 3.946 ----- -0.124 -1.066 ----- -0.050 RESID 37 (Y): -1.082 -0.362 1.349 3.383 -0.200 0.272 RESID 38 (D): 0.668 0.110 0.574 -0.457 -0.509 0.196 RESID 39 (G): -2.837 ----- 0.733 0.763 ----- -0.258 RESID 40 (K): -0.336 -0.344 ----- 1.089 -1.458 0.768 RESID 41 (P): ----- -0.148 0.188 -1.840 -0.258 ----- RESID 42 (L): 5.703 -0.480 0.202 1.312 -2.313 0.863 RESID 43 (D): 0.008 -0.421 -0.243 -0.370 -1.582 -0.504 RESID 44 (A): -6.371 -0.221 0.600 1.081 -0.714 -0.180 RESID 45 (S): -0.422 -0.020 0.927 -0.443 -0.323 -0.658 RESID 46 (F): 2.472 -0.098 0.397 -0.055 0.600 0.356 RESID 47 (C): -3.655 0.150 -0.107 -8.073 10.343 -0.064 RESID 48 (R): 1.139 -0.103 0.792 0.804 1.018 -0.362 RESID 49 (T): -7.985 0.174 0.322 -2.679 0.364 0.145 RESID 50 (A): 1.215 0.391 1.474 -1.092 -0.959 0.147 RESID 51 (G): 6.211 ----- ----- 1.689 ----- 0.409 RESID 52 (S): ----- 0.219 -0.561 0.426 0.016 ----- RESID 53 (R): -0.862 0.249 -1.808 -0.607 1.530 -0.212 RESID 54 (E): 0.807 -0.484 -0.512 1.051 -0.410 -0.326 RESID 55 (K): 0.998 -0.318 0.310 1.523 -0.828 1.120 RESID 56 (D): 1.530 -0.360 -0.417 0.530 -0.622 -0.205 RESID 57 (C): -0.664 -0.695 -1.235 -1.081 7.357 -0.730 RESID 58 (R): 1.044 -0.311 1.825 1.309 0.430 0.500 RESID 59 (K): 1.722 -0.195 0.922 1.367 -0.609 0.233 RESID 60 (D): 2.582 -0.088 0.923 0.061 -0.452 -0.182 RESID 61 (V): 1.953 -0.208 0.320 0.459 0.054 0.597 RESID 62 (Q): 0.703 -0.172 -0.600 -0.148 -0.426 -0.049 RESID 63 (A): -3.305 -0.027 -0.639 -0.105 -0.339 0.017 RESID 64 (C): -0.189 0.712 -2.744 -8.407 8.669 -0.797 RESID 65 (D): -2.959 -0.080 0.173 0.273 -0.004 -0.464 RESID 66 (K): -1.083 0.035 -1.034 -0.161 1.219 -0.585 RESID 67 (K): 4.621 -0.357 -0.293 1.380 0.789 0.406 RESID 68 (Y): -3.820 0.401 1.546 -1.166 0.248 -0.092 RESID 69 (D): 0.065 -0.044 0.261 -1.615 -1.929 0.011 RESID 70 (D): -8.325 -0.033 0.319 -0.094 -0.397 -0.461 RESID 71 (Q): 0.686 0.002 -0.362 0.716 0.641 0.300 RESID 72 (G): 1.893 ----- -0.129 0.559 ----- 0.048 RESID 73 (R): 1.931 -0.037 1.269 1.344 -0.917 0.259 RESID 74 (E): 3.185 -0.096 1.820 1.709 0.347 0.160 RESID 75 (T): 1.099 -0.130 -0.480 0.002 0.806 -0.418 RESID 76 (A): -0.347 0.013 2.560 0.615 -0.055 0.155 RESID 77 (C): -1.301 0.293 -0.349 -2.984 10.132 0.827 RESID 78 (A): 5.550 0.074 -0.226 0.461 1.314 -0.642 RESID 79 (K): -1.385 -0.309 0.431 0.683 0.451 0.350 RESID 80 (G): -2.647 ----- 0.376 -0.139 ----- 0.610 RESID 81 (I): 0.238 -0.035 -0.823 -0.278 0.787 -0.446 RESID 82 (R): -0.236 0.012 -0.259 0.843 0.723 -0.762 RESID 83 (E): -3.256 -0.052 -1.015 -0.272 0.824 0.087 RESID 84 (K): 0.259 -0.196 -0.804 0.529 0.574 -0.228 RESID 85 (Y): -2.740 0.107 -0.685 -0.143 0.541 -0.504 RESID 86 (K): -1.665 0.103 ----- -1.049 -0.594 -0.519 RESID 87 (P): ----- -0.236 0.276 0.196 -0.277 ----- RESID 88 (A): -3.930 0.042 0.560 -0.370 1.243 -0.088 RESID 89 (V): 2.448 -0.459 0.657 1.630 -1.476 0.324 RESID 90 (V): 6.878 -0.126 -0.927 -0.739 2.309 0.310 RESID 91 (Y): -2.708 0.002 0.240 0.096 1.034 1.186 RESID 92 (G): -0.825 ----- 0.585 0.382 ----- -0.011 RESID 93 (Y): 4.055 -0.367 -0.232 0.656 0.373 0.114 RESID 94 (D): -2.861 -0.275 -0.313 -0.471 -0.634 0.408 RESID 95 (G): -0.338 ----- -0.354 0.555 ----- 0.414 RESID 96 (K): 0.171 0.210 ----- -0.286 -0.709 0.252 RESID 97 (P): ----- ----- 1.211 0.683 1.557 ----- RESID 98 (L): 4.442 -0.175 -0.296 0.987 0.005 1.302 RESID 99 (D): 0.652 -0.065 -1.063 -0.620 -1.637 0.111 RESID 100 (L): 13.507 0.459 0.672 -2.140 1.268 -0.281 RESID 101 (G): 0.718 ----- 1.802 0.531 ----- 0.174 RESID 102 (F): 3.601 -0.622 3.039 3.517 -1.186 0.195 RESID 103 (C): 2.835 -0.722 -3.816 -4.631 6.041 -0.019 RESID 104 (T): -1.006 -0.255 0.940 0.691 0.713 0.181 RESID 105 (L): -0.593 0.155 -0.479 -1.425 -0.209 -0.742 RESID 106 (A): 0.221 0.138 0.040 -0.755 -1.050 -0.766 RESID 107 (G): 2.411 ----- ----- 0.472 ----- 0.242 RESID 108 (I): ----- 0.463 ----- -0.652 0.625 ----- RESID 109 (R): ----- 0.526 4.103 0.694 1.822 ----- RESID 110 (E): 1.982 -0.512 -0.371 0.667 -0.605 0.402 RESID 111 (V): 3.161 -0.219 0.114 1.016 -0.293 0.136 RESID 112 (D): 2.577 -0.163 -1.395 0.198 -0.750 -0.330 RESID 113 (C): -0.065 -0.801 -1.265 -1.315 7.864 -0.695 RESID 114 (R): -0.799 -0.266 0.694 0.879 -0.299 0.371 RESID 115 (K): 4.155 -0.120 2.520 0.620 -0.145 0.290 RESID 116 (D): 2.826 -0.100 1.398 0.586 -0.398 1.183 RESID 117 (A): -0.353 -0.186 -0.798 -0.466 0.561 0.417 RESID 118 (Q): 0.413 -0.277 1.325 1.008 -0.040 -0.912 RESID 119 (T): 0.168 -0.126 0.095 0.895 0.915 0.007 RESID 120 (C): -3.776 0.342 -0.028 -6.412 11.916 -0.689 RESID 121 (D): -2.418 0.244 ----- -0.990 1.358 -1.078 RESID 122 (K): ----- -0.880 -2.449 0.516 -4.193 ----- RESID 123 (K): 0.220 -0.322 -1.237 -2.046 -0.301 -0.711 RESID 124 (Y): 1.166 -0.420 0.875 -0.469 -0.331 0.156 RESID 125 (E): 1.958 -0.124 0.000 -1.766 -1.736 -0.252 RESID 126 (S): -0.333 -0.239 -0.199 1.179 0.447 -0.186 RESID 127 (D): -1.083 0.101 0.279 -0.300 -1.094 0.872 RESID 128 (K): 4.178 -0.134 1.045 1.204 0.717 -0.391 RESID 129 (C): -0.277 -0.219 -0.204 -0.917 10.389 0.235 RESID 130 (L): -0.632 0.046 0.347 -0.841 0.957 -0.097 RESID 131 (N): 2.756 -0.127 0.570 0.439 -0.305 0.422 RESID 132 (A): -1.609 -0.022 1.153 0.345 -1.099 0.145 RESID 133 (I): 2.279 0.150 -0.158 -0.530 -0.300 -0.934 RESID 134 (K): 2.973 -0.475 1.183 0.194 -0.251 0.784 RESID 135 (E): -2.351 -0.242 -0.553 -0.195 0.731 -0.406 RESID 136 (K): 0.726 -0.153 -0.110 0.977 0.945 -0.149 RESID 137 (Y): -2.036 -0.014 0.066 1.374 0.708 0.069 RESID 138 (K): 2.114 0.138 ----- 0.219 0.163 -0.041 RESID 139 (P): ----- -0.077 0.151 0.338 -0.072 ----- RESID 140 (V): 1.372 -0.151 -0.247 0.004 1.453 0.252 RESID 141 (V): 2.412 -0.002 -0.762 -0.617 0.748 0.617 RESID 142 (D): 1.470 0.044 ----- 0.064 0.864 0.110 RESID 143 (P): ----- -0.042 0.710 0.662 0.048 ----- RESID 144 (N): 0.094 0.016 ----- 0.029 0.361 0.042 RESID 145 (P): ----- 0.136 ----- -0.324 -0.745 ----- RESID 146 (P): ----- 0.097 0.051 -0.461 0.851 ----- DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 107 Average Difference: -0.348 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 128 Average Difference: 0.055 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 107 Average Difference: -0.136 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.634 ppm Count: 120 Average Difference: 0.126 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 2.661 ppm Count: 111 Average Difference: -0.645 +/- 2.593 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 107 Average Difference: -0.015 +/- 0.488 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (D): N 121.041 121.041 117.299 3.742 RESID 27 (D): HA 4.638 4.638 4.323 0.315 RESID 27 (D): C 175.878 175.878 175.808 0.070 RESID 27 (D): CA 54.382 54.382 56.118 -1.736 RESID 27 (D): CB 41.729 41.729 40.661 1.068 RESID 27 (D): H 8.639 8.639 8.435 0.204 RESID 28 (V): N 119.901 119.901 119.670 0.231 RESID 28 (V): HA 4.033 4.033 3.989 0.044 RESID 28 (V): C 175.521 175.521 175.757 -0.236 RESID 28 (V): CA 62.216 62.216 61.862 0.354 RESID 28 (V): CB 33.003 33.003 32.666 0.337 RESID 28 (V): H 8.113 8.113 7.581 0.532 RESID 29 (F): N 123.707 123.707 122.288 1.419 RESID 29 (F): HA 4.656 4.656 4.451 0.205 RESID 29 (F): C 174.874 174.874 175.581 -0.707 RESID 29 (F): CA 57.159 57.159 57.697 -0.538 RESID 29 (F): CB 39.795 39.795 39.334 0.461 RESID 29 (F): H 8.255 8.255 8.271 -0.016 RESID 30 (D): N 124.203 124.203 121.277 2.926 RESID 30 (D): HA 4.838 4.838 4.687 0.151 RESID 30 (D): CA 52.385 52.385 53.404 -1.020 RESID 30 (D): CB 40.801 40.801 40.608 0.193 RESID 30 (D): H 8.226 8.226 8.524 -0.298 RESID 31 (P): HA 4.537 4.537 4.625 -0.088 RESID 31 (P): CA 61.664 61.664 62.236 -0.572 RESID 31 (P): CB 30.826 30.826 31.460 -0.634 RESID 32 (P): HA 4.426 4.426 4.446 -0.020 RESID 32 (P): C 177.226 177.226 176.895 0.331 RESID 32 (P): CA 63.169 63.169 63.252 -0.083 RESID 32 (P): CB 31.948 31.948 32.263 -0.315 RESID 33 (T): N 114.158 114.158 117.772 -3.614 RESID 33 (T): HA 4.195 4.195 4.370 -0.175 RESID 33 (T): C 174.468 174.468 173.681 0.787 RESID 33 (T): CA 62.110 62.110 61.116 0.994 RESID 33 (T): CB 69.975 69.975 67.529 2.446 RESID 33 (T): H 8.096 8.096 8.463 -0.367 RESID 34 (Q): N 122.411 122.411 124.638 -2.227 RESID 34 (Q): HA 4.263 4.263 4.310 -0.047 RESID 34 (Q): C 175.445 175.445 173.820 1.625 RESID 34 (Q): CA 55.763 55.763 55.109 0.654 RESID 34 (Q): CB 29.691 29.691 28.902 0.789 RESID 34 (Q): H 8.278 8.278 7.924 0.354 RESID 35 (Y): N 121.048 121.048 118.863 2.185 RESID 35 (Y): HA 4.520 4.520 4.951 -0.431 RESID 35 (Y): C 176.314 176.314 174.096 2.218 RESID 35 (Y): CA 57.972 57.972 55.587 2.385 RESID 35 (Y): CB 38.936 38.936 40.438 -1.502 RESID 35 (Y): H 8.227 8.227 6.980 1.247 RESID 36 (G): N 109.711 109.711 107.938 1.773 RESID 36 (G): C 174.128 174.128 174.387 -0.259 RESID 36 (G): CA 45.212 45.212 46.216 -1.004 RESID 36 (G): H 8.247 8.247 8.397 -0.150 RESID 37 (Y): N 120.302 120.302 120.416 -0.114 RESID 37 (Y): HA 4.482 4.482 4.634 -0.152 RESID 37 (Y): C 175.864 175.864 175.053 0.811 RESID 37 (Y): CA 58.541 58.541 58.938 -0.397 RESID 37 (Y): CB 38.715 38.715 39.254 -0.539 RESID 37 (Y): H 8.101 8.101 7.879 0.222 RESID 38 (D): N 121.883 121.883 117.853 4.030 RESID 38 (D): HA 4.486 4.486 4.427 0.059 RESID 38 (D): C 176.538 176.538 174.770 1.768 RESID 38 (D): CA 54.223 54.223 53.978 0.245 RESID 38 (D): CB 40.988 40.988 41.033 -0.046 RESID 38 (D): H 8.266 8.266 7.030 1.236 RESID 39 (G): N 107.705 107.705 107.464 0.241 RESID 39 (G): C 173.822 173.822 173.362 0.460 RESID 39 (G): CA 45.404 45.404 44.883 0.521 RESID 39 (G): H 7.647 7.647 7.859 -0.212 RESID 40 (K): N 121.621 121.621 119.339 2.282 RESID 40 (K): HA 4.575 4.575 4.853 -0.278 RESID 40 (K): CA 54.100 54.100 52.945 1.155 RESID 40 (K): CB 32.510 32.510 33.442 -0.932 RESID 40 (K): H 7.908 7.908 7.358 0.550 RESID 41 (P): HA 4.352 4.352 4.943 -0.591 RESID 41 (P): C 176.806 176.806 176.617 0.189 RESID 41 (P): CA 62.758 62.758 62.400 0.358 RESID 41 (P): CB 32.314 32.314 32.947 -0.633 RESID 42 (L): N 123.488 123.488 120.314 3.174 RESID 42 (L): HA 4.049 4.049 4.346 -0.297 RESID 42 (L): C 174.973 174.973 176.695 -1.722 RESID 42 (L): CA 55.436 55.436 54.997 0.439 RESID 42 (L): CB 42.093 42.093 42.392 -0.299 RESID 42 (L): H 8.499 8.499 8.436 0.063 RESID 43 (D): N 123.354 123.354 123.522 -0.168 RESID 43 (D): HA 4.498 4.498 4.781 -0.283 RESID 43 (D): C 175.947 175.947 176.910 -0.963 RESID 43 (D): CA 52.858 52.858 52.915 -0.057 RESID 43 (D): CB 42.221 42.221 44.606 -2.385 RESID 43 (D): H 7.789 7.789 8.169 -0.380 RESID 44 (A): N 120.147 120.147 126.871 -6.724 RESID 44 (A): HA 3.986 3.986 4.216 -0.230 RESID 44 (A): C 179.476 179.476 179.065 0.411 RESID 44 (A): CA 55.163 55.163 54.234 0.929 RESID 44 (A): CB 18.387 18.387 19.164 -0.777 RESID 44 (A): H 8.561 8.561 8.636 -0.075 RESID 45 (S): N 115.037 115.037 115.809 -0.772 RESID 45 (S): HA 4.151 4.151 4.110 0.041 RESID 45 (S): C 177.191 177.191 176.188 1.003 RESID 45 (S): CA 61.629 61.629 62.183 -0.554 RESID 45 (S): CB 62.804 62.804 63.023 -0.219 RESID 45 (S): H 8.466 8.466 8.676 -0.210 RESID 46 (F): N 125.030 125.030 122.155 2.875 RESID 46 (F): HA 4.231 4.231 4.266 -0.035 RESID 46 (F): C 176.850 176.850 177.349 -0.499 RESID 46 (F): CA 60.806 60.806 61.965 -1.159 RESID 46 (F): CB 39.881 39.881 38.987 0.894 RESID 46 (F): H 8.034 8.034 7.762 0.272 RESID 47 (C): N 113.943 113.943 117.826 -3.883 RESID 47 (C): HA 4.251 4.251 4.069 0.182 RESID 47 (C): C 176.449 176.449 176.897 -0.448 RESID 47 (C): CA 53.600 53.600 61.544 -7.944 RESID 47 (C): CB 36.391 36.391 25.598 10.793 RESID 47 (C): H 7.691 7.691 8.606 -0.915 RESID 48 (R): N 119.958 119.958 119.694 0.264 RESID 48 (R): HA 4.080 4.080 3.969 0.111 RESID 48 (R): C 177.904 177.904 178.197 -0.293 RESID 48 (R): CA 58.907 58.907 59.399 -0.492 RESID 48 (R): CB 30.171 30.171 30.083 0.088 RESID 48 (R): H 7.628 7.628 8.446 -0.818 RESID 49 (T): N 106.445 106.445 108.086 -1.641 RESID 49 (T): HA 4.385 4.385 4.263 0.122 RESID 49 (T): C 174.758 174.758 174.960 -0.202 RESID 49 (T): CA 61.573 61.573 63.290 -1.717 RESID 49 (T): CB 68.794 68.794 68.884 -0.090 RESID 49 (T): H 7.307 7.307 7.562 -0.255 RESID 50 (A): N 122.242 122.242 123.457 -1.215 RESID 50 (A): HA 4.404 4.404 4.093 0.311 RESID 50 (A): C 178.554 178.554 178.349 0.205 RESID 50 (A): CA 52.381 52.381 53.517 -1.136 RESID 50 (A): CB 18.395 18.395 19.430 -1.035 RESID 50 (A): H 7.401 7.401 7.322 0.079 RESID 51 (G): N 110.604 110.604 106.299 4.305 RESID 51 (G): CA 47.022 47.022 46.663 0.360 RESID 51 (G): H 8.285 8.285 8.146 0.139 RESID 52 (S): HA 4.382 4.382 4.246 0.136 RESID 52 (S): C 175.774 175.774 175.034 0.740 RESID 52 (S): CA 60.803 60.803 60.889 -0.086 RESID 52 (S): CB 62.827 62.827 63.089 -0.262 RESID 53 (R): N 119.682 119.682 116.871 2.811 RESID 53 (R): HA 4.880 4.880 4.670 0.210 RESID 53 (R): C 175.796 175.796 175.786 0.010 RESID 53 (R): CA 55.738 55.738 55.394 0.344 RESID 53 (R): CB 30.237 30.237 29.355 0.882 RESID 53 (R): H 7.894 7.894 8.294 -0.400 RESID 54 (E): N 122.318 122.318 123.469 -1.151 RESID 54 (E): HA 3.595 3.595 4.078 -0.483 RESID 54 (E): C 177.523 177.523 177.291 0.232 RESID 54 (E): CA 61.223 61.223 59.894 1.329 RESID 54 (E): CB 28.937 28.937 29.738 -0.801 RESID 54 (E): H 7.730 7.730 7.840 -0.110 RESID 55 (K): N 118.377 118.377 119.046 -0.669 RESID 55 (K): HA 3.828 3.828 3.973 -0.145 RESID 55 (K): C 179.205 179.205 178.323 0.882 RESID 55 (K): CA 60.427 60.427 59.938 0.489 RESID 55 (K): CB 31.601 31.601 32.116 -0.515 RESID 55 (K): H 8.659 8.659 8.421 0.238 RESID 56 (D): N 121.614 121.614 118.550 3.064 RESID 56 (D): HA 4.311 4.311 4.420 -0.109 RESID 56 (D): C 177.393 177.393 177.669 -0.276 RESID 56 (D): CA 57.316 57.316 57.264 0.052 RESID 56 (D): CB 40.423 40.423 40.637 -0.214 RESID 56 (D): H 7.646 7.646 8.357 -0.711 RESID 57 (C): N 120.345 120.345 118.467 1.878 RESID 57 (C): HA 3.601 3.601 3.198 0.403 RESID 57 (C): C 175.772 175.772 176.153 -0.381 RESID 57 (C): CA 60.197 60.197 60.360 -0.163 RESID 57 (C): CB 33.966 33.966 25.774 8.192 RESID 57 (C): H 8.042 8.042 7.606 0.436 RESID 58 (R): N 120.293 120.293 121.154 -0.861 RESID 58 (R): HA 3.676 3.676 3.825 -0.149 RESID 58 (R): C 179.633 179.633 178.446 1.187 RESID 58 (R): CA 60.386 60.386 59.853 0.533 RESID 58 (R): CB 29.841 29.841 29.902 -0.062 RESID 58 (R): H 8.531 8.531 8.223 0.308 RESID 59 (K): N 121.166 121.166 116.976 4.190 RESID 59 (K): HA 4.036 4.036 4.096 -0.060 RESID 59 (K): C 179.220 179.220 179.104 0.116 RESID 59 (K): CA 59.530 59.530 58.764 0.766 RESID 59 (K): CB 32.110 32.110 31.873 0.236 RESID 59 (K): H 7.633 7.633 7.783 -0.150 RESID 60 (D): N 122.166 122.166 120.458 1.708 RESID 60 (D): HA 4.431 4.431 4.532 -0.101 RESID 60 (D): C 179.709 179.709 178.663 1.046 RESID 60 (D): CA 57.703 57.703 57.263 0.440 RESID 60 (D): CB 40.672 40.672 41.206 -0.534 RESID 60 (D): H 8.221 8.221 7.407 0.814 RESID 61 (V): N 121.312 121.312 119.729 1.583 RESID 61 (V): HA 3.401 3.401 3.642 -0.241 RESID 61 (V): C 178.339 178.339 177.298 1.041 RESID 61 (V): CA 67.133 67.133 66.084 1.049 RESID 61 (V): CB 31.657 31.657 31.909 -0.252 RESID 61 (V): H 8.916 8.916 8.228 0.688 RESID 62 (Q): N 119.166 119.166 115.932 3.234 RESID 62 (Q): HA 3.942 3.942 4.077 -0.135 RESID 62 (Q): C 177.293 177.293 177.336 -0.043 RESID 62 (Q): CA 58.280 58.280 57.354 0.926 RESID 62 (Q): CB 28.371 28.371 28.703 -0.332 RESID 62 (Q): H 7.697 7.697 7.606 0.091 RESID 63 (A): N 118.964 118.964 120.774 -1.810 RESID 63 (A): HA 4.242 4.242 4.257 -0.015 RESID 63 (A): C 177.221 177.221 178.413 -1.192 RESID 63 (A): CA 53.137 53.137 53.510 -0.373 RESID 63 (A): CB 18.897 18.897 19.237 -0.340 RESID 63 (A): H 7.508 7.508 7.457 0.051 RESID 64 (C): N 119.081 119.081 118.791 0.290 RESID 64 (C): HA 4.953 4.953 4.437 0.516 RESID 64 (C): C 172.052 172.052 174.949 -2.897 RESID 64 (C): CA 51.880 51.880 58.047 -6.167 RESID 64 (C): CB 34.328 34.328 24.630 9.698 RESID 64 (C): H 7.354 7.354 7.869 -0.515 RESID 65 (D): N 124.167 124.167 125.655 -1.488 RESID 65 (D): HA 4.325 4.325 4.424 -0.099 RESID 65 (D): C 176.496 176.496 176.451 0.045 RESID 65 (D): CA 56.724 56.724 57.005 -0.281 RESID 65 (D): CB 41.313 41.313 41.562 -0.249 RESID 65 (D): H 8.142 8.142 8.032 0.110 RESID 66 (K): N 118.844 118.844 119.033 -0.189 RESID 66 (K): HA 4.524 4.524 4.441 0.083 RESID 66 (K): C 175.586 175.586 176.280 -0.694 RESID 66 (K): CA 55.275 55.275 56.046 -0.771 RESID 66 (K): CB 32.598 32.598 31.119 1.479 RESID 66 (K): H 7.858 7.858 8.513 -0.655 RESID 67 (K): N 126.081 126.081 121.226 4.855 RESID 67 (K): HA 3.915 3.915 4.165 -0.250 RESID 67 (K): C 174.665 174.665 175.125 -0.460 RESID 67 (K): CA 57.827 57.827 57.335 0.492 RESID 67 (K): CB 34.059 34.059 33.295 0.764 RESID 67 (K): H 8.790 8.790 7.887 0.903 RESID 68 (Y): N 114.138 114.138 115.873 -1.735 RESID 68 (Y): HA 5.259 5.259 5.051 0.208 RESID 68 (Y): C 175.767 175.767 174.752 1.015 RESID 68 (Y): CA 55.880 55.880 56.943 -1.063 RESID 68 (Y): CB 42.363 42.363 42.001 0.362 RESID 68 (Y): H 7.294 7.294 7.344 -0.050 RESID 69 (D): N 121.807 121.807 121.928 -0.121 RESID 69 (D): HA 4.640 4.640 4.759 -0.119 RESID 69 (D): C 177.812 177.812 177.733 0.079 RESID 69 (D): CA 52.110 52.110 53.381 -1.271 RESID 69 (D): CB 41.440 41.440 43.585 -2.145 RESID 69 (D): H 8.995 8.995 9.101 -0.106 RESID 70 (D): N 116.686 116.686 121.719 -5.033 RESID 70 (D): HA 4.424 4.424 4.481 -0.057 RESID 70 (D): C 177.054 177.054 177.021 0.033 RESID 70 (D): CA 56.381 56.381 56.517 -0.135 RESID 70 (D): CB 40.248 40.248 40.829 -0.581 RESID 70 (D): H 8.369 8.369 8.792 -0.423 RESID 71 (Q): N 117.949 117.949 117.280 0.669 RESID 71 (Q): HA 4.456 4.456 4.357 0.099 RESID 71 (Q): C 176.273 176.273 176.871 -0.598 RESID 71 (Q): CA 55.367 55.367 55.829 -0.462 RESID 71 (Q): CB 29.330 29.330 29.204 0.126 RESID 71 (Q): H 8.274 8.274 8.199 0.075 RESID 72 (G): N 108.369 108.369 107.709 0.660 RESID 72 (G): C 174.145 174.145 173.720 0.425 RESID 72 (G): CA 45.823 45.823 45.249 0.574 RESID 72 (G): H 8.174 8.174 8.126 0.048 RESID 73 (R): N 121.554 121.554 118.948 2.606 RESID 73 (R): HA 4.485 4.485 4.754 -0.269 RESID 73 (R): C 176.855 176.855 175.262 1.593 RESID 73 (R): CA 55.289 55.289 53.827 1.462 RESID 73 (R): CB 30.558 30.558 31.578 -1.020 RESID 73 (R): H 8.462 8.462 7.889 0.573 RESID 74 (E): N 122.784 122.784 120.319 2.465 RESID 74 (E): HA 4.483 4.483 4.731 -0.248 RESID 74 (E): C 178.098 178.098 176.646 1.452 RESID 74 (E): CA 57.184 57.184 55.466 1.718 RESID 74 (E): CB 30.777 30.777 30.739 0.038 RESID 74 (E): H 8.703 8.703 8.600 0.103 RESID 75 (T): N 114.563 114.563 111.775 2.788 RESID 75 (T): HA 4.212 4.212 4.409 -0.197 RESID 75 (T): C 175.170 175.170 175.557 -0.387 RESID 75 (T): CA 60.589 60.589 60.751 -0.162 RESID 75 (T): CB 70.952 70.952 70.266 0.686 RESID 75 (T): H 7.717 7.717 7.835 -0.118 RESID 76 (A): N 122.097 122.097 122.260 -0.163 RESID 76 (A): HA 4.038 4.038 4.053 -0.015 RESID 76 (A): C 181.906 181.906 179.484 2.422 RESID 76 (A): CA 55.654 55.654 55.141 0.513 RESID 76 (A): CB 17.993 17.993 18.245 -0.252 RESID 76 (A): H 8.734 8.734 8.647 0.087 RESID 77 (C): N 115.347 115.347 114.977 0.370 RESID 77 (C): HA 4.480 4.480 4.188 0.292 RESID 77 (C): C 176.299 176.299 176.951 -0.652 RESID 77 (C): CA 57.701 57.701 59.590 -1.889 RESID 77 (C): CB 35.631 35.631 25.571 10.060 RESID 77 (C): H 9.073 9.073 8.152 0.921 RESID 78 (A): N 128.517 128.517 125.219 3.298 RESID 78 (A): HA 3.855 3.855 3.913 -0.058 RESID 78 (A): C 178.736 178.736 179.138 -0.402 RESID 78 (A): CA 55.633 55.633 54.991 0.642 RESID 78 (A): CB 19.191 19.191 18.302 0.889 RESID 78 (A): H 7.174 7.174 7.642 -0.468 RESID 79 (K): N 118.706 118.706 117.196 1.510 RESID 79 (K): HA 3.803 3.803 4.326 -0.523 RESID 79 (K): C 179.611 179.611 178.881 0.730 RESID 79 (K): CA 59.725 59.725 58.209 1.516 RESID 79 (K): CB 32.653 32.653 32.275 0.378 RESID 79 (K): H 8.313 8.313 7.967 0.346 RESID 80 (G): N 104.822 104.822 108.817 -3.995 RESID 80 (G): C 176.504 176.504 175.799 0.705 RESID 80 (G): CA 46.839 46.839 46.927 -0.088 RESID 80 (G): H 8.175 8.175 7.779 0.396 RESID 81 (I): N 123.697 123.697 122.180 1.517 RESID 81 (I): HA 3.795 3.795 3.983 -0.188 RESID 81 (I): C 177.334 177.334 178.116 -0.782 RESID 81 (I): CA 65.281 65.281 64.651 0.630 RESID 81 (I): CB 38.335 38.335 37.821 0.514 RESID 81 (I): H 7.590 7.590 7.416 0.174 RESID 82 (R): N 118.161 118.161 118.844 -0.683 RESID 82 (R): HA 3.935 3.935 4.022 -0.087 RESID 82 (R): C 178.662 178.662 178.843 -0.181 RESID 82 (R): CA 59.702 59.702 58.738 0.964 RESID 82 (R): CB 29.899 29.899 29.313 0.586 RESID 82 (R): H 7.569 7.569 7.551 0.018 RESID 83 (E): N 115.085 115.085 118.462 -3.377 RESID 83 (E): HA 4.031 4.031 4.118 -0.087 RESID 83 (E): C 178.224 178.224 178.357 -0.133 RESID 83 (E): CA 58.304 58.304 58.758 -0.454 RESID 83 (E): CB 30.031 30.031 29.437 0.594 RESID 83 (E): H 7.786 7.786 7.983 -0.197 RESID 84 (K): N 119.183 119.183 118.838 0.345 RESID 84 (K): HA 3.830 3.830 4.024 -0.194 RESID 84 (K): C 177.933 177.933 178.936 -1.003 RESID 84 (K): CA 59.043 59.043 58.266 0.777 RESID 84 (K): CB 33.650 33.650 32.800 0.850 RESID 84 (K): H 7.968 7.968 7.742 0.226 RESID 85 (Y): N 113.663 113.663 116.224 -2.561 RESID 85 (Y): HA 4.703 4.703 4.610 0.093 RESID 85 (Y): C 174.729 174.729 175.285 -0.556 RESID 85 (Y): CA 57.202 57.202 56.196 1.006 RESID 85 (Y): CB 37.902 37.902 36.639 1.263 RESID 85 (Y): H 7.562 7.562 7.538 0.024 RESID 86 (K): N 121.862 121.862 120.802 1.060 RESID 86 (K): HA 4.512 4.512 4.298 0.214 RESID 86 (K): CA 54.942 54.942 55.991 -1.049 RESID 86 (K): CB 32.102 32.102 32.003 0.099 RESID 86 (K): H 7.222 7.222 7.722 -0.500 RESID 87 (P): HA 4.323 4.323 4.420 -0.097 RESID 87 (P): C 176.576 176.576 176.528 0.048 RESID 87 (P): CA 63.020 63.020 62.594 0.425 RESID 87 (P): CB 32.240 32.240 32.373 -0.133 RESID 88 (A): N 125.029 125.029 125.337 -0.308 RESID 88 (A): HA 4.254 4.254 4.258 -0.004 RESID 88 (A): C 177.301 177.301 176.819 0.482 RESID 88 (A): CA 52.281 52.281 52.513 -0.232 RESID 88 (A): CB 19.202 19.202 18.308 0.894 RESID 88 (A): H 8.329 8.329 8.715 -0.386 RESID 89 (V): N 121.843 121.843 123.245 -1.402 RESID 89 (V): HA 3.944 3.944 4.202 -0.258 RESID 89 (V): C 174.791 174.791 174.455 0.336 RESID 89 (V): CA 61.981 61.981 60.641 1.340 RESID 89 (V): CB 33.485 33.485 34.600 -1.115 RESID 89 (V): H 8.075 8.075 7.864 0.211 RESID 90 (V): N 125.399 125.399 124.918 0.481 RESID 90 (V): HA 4.138 4.138 4.283 -0.145 RESID 90 (V): C 174.340 174.340 174.661 -0.321 RESID 90 (V): CA 61.162 61.162 62.154 -0.993 RESID 90 (V): CB 33.866 33.866 30.142 3.724 RESID 90 (V): H 8.229 8.229 8.209 0.020 RESID 91 (Y): N 124.848 124.848 127.366 -2.518 RESID 91 (Y): HA 4.771 4.771 4.895 -0.124 RESID 91 (Y): C 176.658 176.658 175.836 0.822 RESID 91 (Y): CA 58.084 58.084 55.854 2.230 RESID 91 (Y): CB 41.535 41.535 42.328 -0.793 RESID 91 (Y): H 9.145 9.145 8.092 1.053 RESID 92 (G): N 106.185 106.185 107.140 -0.955 RESID 92 (G): C 175.681 175.681 174.918 0.763 RESID 92 (G): CA 43.975 43.975 43.794 0.181 RESID 92 (G): H 8.730 8.730 8.561 0.169 RESID 93 (Y): N 121.815 121.815 117.322 4.493 RESID 93 (Y): HA 3.975 3.975 4.426 -0.451 RESID 93 (Y): C 176.035 176.035 175.772 0.263 RESID 93 (Y): CA 61.046 61.046 59.887 1.159 RESID 93 (Y): CB 38.425 38.425 38.455 -0.030 RESID 93 (Y): H 8.711 8.711 8.648 0.063 RESID 94 (D): N 115.507 115.507 119.421 -3.914 RESID 94 (D): HA 4.288 4.288 4.312 -0.024 RESID 94 (D): C 177.063 177.063 176.974 0.089 RESID 94 (D): CA 53.011 53.011 52.917 0.094 RESID 94 (D): CB 40.167 40.167 40.102 0.064 RESID 94 (D): H 8.010 8.010 7.437 0.573 RESID 95 (G): N 107.196 107.196 107.334 -0.138 RESID 95 (G): C 173.936 173.936 173.462 0.474 RESID 95 (G): CA 45.392 45.392 45.317 0.075 RESID 95 (G): H 7.986 7.986 7.545 0.441 RESID 96 (K): N 121.258 121.258 120.855 0.403 RESID 96 (K): HA 4.784 4.784 4.335 0.449 RESID 96 (K): CA 54.114 54.114 53.294 0.820 RESID 96 (K): CB 31.762 31.762 32.442 -0.680 RESID 96 (K): H 7.877 7.877 7.541 0.336 RESID 97 (P): C 177.170 177.170 175.777 1.393 RESID 97 (P): CA 63.137 63.137 63.134 0.003 RESID 97 (P): CB 32.240 32.240 31.318 0.922 RESID 98 (L): N 123.503 123.503 125.661 -2.158 RESID 98 (L): HA 4.360 4.360 4.566 -0.206 RESID 98 (L): C 176.354 176.354 175.205 1.149 RESID 98 (L): CA 53.927 53.927 53.882 0.045 RESID 98 (L): CB 42.272 42.272 45.094 -2.822 RESID 98 (L): H 8.850 8.850 7.949 0.901 RESID 99 (D): N 122.212 122.212 127.662 -5.450 RESID 99 (D): HA 4.597 4.597 4.640 -0.043 RESID 99 (D): C 175.819 175.819 176.435 -0.616 RESID 99 (D): CA 53.856 53.856 54.985 -1.129 RESID 99 (D): CB 40.989 40.989 42.040 -1.051 RESID 99 (D): H 8.517 8.517 8.684 -0.167 RESID 100 (L): N 125.874 125.874 116.431 9.443 RESID 100 (L): HA 4.366 4.366 4.090 0.276 RESID 100 (L): C 178.426 178.426 177.100 1.326 RESID 100 (L): CA 53.631 53.631 55.662 -2.031 RESID 100 (L): CB 40.676 40.676 38.965 1.711 RESID 100 (L): H 8.281 8.281 8.616 -0.335 RESID 101 (G): N 110.604 110.604 108.425 2.179 RESID 101 (G): C 176.936 176.936 175.639 1.297 RESID 101 (G): CA 47.827 47.827 47.316 0.511 RESID 101 (G): H 8.914 8.914 8.049 0.865 RESID 102 (F): N 117.639 117.639 120.252 -2.613 RESID 102 (F): HA 4.381 4.381 4.709 -0.328 RESID 102 (F): C 177.878 177.878 176.008 1.870 RESID 102 (F): CA 59.139 59.139 58.394 0.745 RESID 102 (F): CB 36.935 36.935 39.726 -2.791 RESID 102 (F): H 7.992 7.992 8.218 -0.226 RESID 103 (C): N 121.136 121.136 118.095 3.041 RESID 103 (C): HA 4.385 4.385 4.627 -0.242 RESID 103 (C): C 172.780 172.780 176.032 -3.252 RESID 103 (C): CA 53.696 53.696 58.584 -4.888 RESID 103 (C): CB 34.237 34.237 26.755 7.482 RESID 103 (C): H 7.362 7.362 7.891 -0.529 RESID 104 (T): N 114.773 114.773 117.019 -2.246 RESID 104 (T): HA 3.984 3.984 4.494 -0.510 RESID 104 (T): C 176.624 176.624 174.916 1.708 RESID 104 (T): CA 65.180 65.180 64.467 0.713 RESID 104 (T): CB 69.062 69.062 68.351 0.711 RESID 104 (T): H 7.864 7.864 7.753 0.111 RESID 105 (L): N 119.785 119.785 119.703 0.082 RESID 105 (L): HA 4.331 4.331 4.204 0.127 RESID 105 (L): C 177.208 177.208 176.446 0.762 RESID 105 (L): CA 55.453 55.453 54.885 0.568 RESID 105 (L): CB 41.293 41.293 41.541 -0.248 RESID 105 (L): H 7.238 7.238 7.435 -0.197 RESID 106 (A): N 119.309 119.309 121.176 -1.867 RESID 106 (A): HA 4.527 4.527 4.724 -0.197 RESID 106 (A): C 178.769 178.769 176.401 2.368 RESID 106 (A): CA 52.049 52.049 50.977 1.072 RESID 106 (A): CB 18.820 18.820 21.467 -2.647 RESID 106 (A): H 7.432 7.432 7.546 -0.114 RESID 107 (G): N 109.793 109.793 107.063 2.730 RESID 107 (G): CA 47.119 47.119 45.344 1.775 RESID 107 (G): H 7.918 7.918 8.251 -0.333 RESID 108 (I): HA 4.266 4.266 3.927 0.339 RESID 108 (I): CA 63.263 63.263 63.096 0.167 RESID 108 (I): CB 38.261 38.261 38.207 0.054 RESID 109 (R): HA 4.755 4.755 3.950 0.805 RESID 109 (R): C 181.344 181.344 177.980 3.364 RESID 109 (R): CA 55.939 55.939 58.686 -2.747 RESID 109 (R): CB 30.283 30.283 29.306 0.977 RESID 110 (E): N 122.944 122.944 120.685 2.259 RESID 110 (E): HA 3.617 3.617 4.152 -0.535 RESID 110 (E): C 177.797 177.797 178.279 -0.482 RESID 110 (E): CA 60.728 60.728 59.462 1.266 RESID 110 (E): CB 28.871 28.871 29.557 -0.686 RESID 110 (E): H 8.003 8.003 7.553 0.450 RESID 111 (V): N 117.101 117.101 118.416 -1.315 RESID 111 (V): HA 3.511 3.511 3.649 -0.138 RESID 111 (V): C 177.710 177.710 178.150 -0.440 RESID 111 (V): CA 66.430 66.430 65.961 0.469 RESID 111 (V): CB 31.213 31.213 31.227 -0.014 RESID 111 (V): H 8.106 8.106 7.566 0.540 RESID 112 (D): N 122.242 122.242 119.875 2.367 RESID 112 (D): HA 4.304 4.304 4.392 -0.088 RESID 112 (D): C 176.912 176.912 178.815 -1.903 RESID 112 (D): CA 57.417 57.417 57.805 -0.388 RESID 112 (D): CB 40.476 40.476 40.776 -0.300 RESID 112 (D): H 7.401 7.401 7.635 -0.234 RESID 113 (C): N 120.819 120.819 120.049 0.770 RESID 113 (C): HA 3.309 3.309 4.104 -0.795 RESID 113 (C): C 175.270 175.270 176.481 -1.211 RESID 113 (C): CA 59.759 59.759 62.129 -2.370 RESID 113 (C): CB 33.835 33.835 26.335 7.500 RESID 113 (C): H 7.785 7.785 8.216 -0.431 RESID 114 (R): N 118.654 118.654 119.560 -0.906 RESID 114 (R): HA 3.641 3.641 4.167 -0.526 RESID 114 (R): C 179.018 179.018 178.374 0.644 RESID 114 (R): CA 60.193 60.193 58.735 1.458 RESID 114 (R): CB 29.713 29.713 28.966 0.747 RESID 114 (R): H 8.142 8.142 7.835 0.307 RESID 115 (K): N 120.964 120.964 118.768 2.196 RESID 115 (K): HA 4.030 4.030 4.179 -0.149 RESID 115 (K): C 180.092 180.092 177.844 2.248 RESID 115 (K): CA 59.568 59.568 59.332 0.236 RESID 115 (K): CB 32.221 32.221 32.383 -0.162 RESID 115 (K): H 7.936 7.936 7.667 0.269 RESID 116 (D): N 121.690 121.690 119.166 2.524 RESID 116 (D): HA 4.513 4.513 4.520 -0.007 RESID 116 (D): C 179.419 179.419 178.497 0.922 RESID 116 (D): CA 57.237 57.237 56.915 0.322 RESID 116 (D): CB 40.648 40.648 41.334 -0.686 RESID 116 (D): H 8.558 8.558 7.514 1.044 RESID 117 (A): N 122.784 122.784 122.580 0.204 RESID 117 (A): HA 4.023 4.023 4.102 -0.079 RESID 117 (A): C 178.789 178.789 179.302 -0.513 RESID 117 (A): CA 55.051 55.051 55.201 -0.150 RESID 117 (A): CB 19.175 19.175 18.723 0.452 RESID 117 (A): H 8.703 8.703 8.419 0.284 RESID 118 (Q): N 115.510 115.510 115.007 0.503 RESID 118 (Q): HA 3.944 3.944 4.116 -0.172 RESID 118 (Q): C 178.745 178.745 177.305 1.440 RESID 118 (Q): CA 58.482 58.482 57.971 0.511 RESID 118 (Q): CB 28.397 28.397 27.715 0.682 RESID 118 (Q): H 7.664 7.664 8.574 -0.910 RESID 119 (T): N 110.110 110.110 114.037 -3.927 RESID 119 (T): HA 4.237 4.237 4.329 -0.092 RESID 119 (T): C 175.861 175.861 176.101 -0.240 RESID 119 (T): CA 64.604 64.604 64.252 0.352 RESID 119 (T): CB 69.716 69.716 69.279 0.437 RESID 119 (T): H 7.726 7.726 7.498 0.228 RESID 120 (C): N 118.523 118.523 121.799 -3.276 RESID 120 (C): HA 4.733 4.733 4.291 0.442 RESID 120 (C): C 175.165 175.165 174.647 0.518 RESID 120 (C): CA 52.973 52.973 60.279 -7.306 RESID 120 (C): CB 36.731 36.731 24.309 12.422 RESID 120 (C): H 7.756 7.756 7.928 -0.172 RESID 121 (D): N 119.081 119.081 122.192 -3.111 RESID 121 (D): HA 4.678 4.678 4.552 0.126 RESID 121 (D): CA 56.224 56.224 57.498 -1.274 RESID 121 (D): CB 42.731 42.731 41.678 1.053 RESID 121 (D): H 7.354 7.354 8.613 -1.259 RESID 122 (K): HA 3.575 3.575 4.427 -0.852 RESID 122 (K): C 175.510 175.510 178.487 -2.977 RESID 122 (K): CA 57.839 57.839 57.759 0.080 RESID 122 (K): CB 30.750 30.750 34.918 -4.168 RESID 123 (K): N 119.980 119.980 118.786 1.194 RESID 123 (K): HA 4.294 4.294 4.491 -0.197 RESID 123 (K): C 176.968 176.968 177.579 -0.611 RESID 123 (K): CA 55.904 55.904 58.035 -2.131 RESID 123 (K): CB 33.232 33.232 33.477 -0.245 RESID 123 (K): H 7.799 7.799 8.858 -1.059 RESID 124 (Y): N 122.378 122.378 121.664 0.714 RESID 124 (Y): HA 3.895 3.895 4.404 -0.509 RESID 124 (Y): C 177.126 177.126 177.358 -0.232 RESID 124 (Y): CA 60.211 60.211 61.328 -1.117 RESID 124 (Y): CB 38.271 38.271 38.451 -0.180 RESID 124 (Y): H 8.536 8.536 8.702 -0.166 RESID 125 (E): N 118.610 118.610 118.125 0.485 RESID 125 (E): HA 4.268 4.268 4.205 0.063 RESID 125 (E): C 177.387 177.387 178.626 -1.239 RESID 125 (E): CA 55.759 55.759 59.330 -3.571 RESID 125 (E): CB 27.321 27.321 28.586 -1.265 RESID 125 (E): H 8.385 8.385 9.086 -0.701 RESID 126 (S): N 115.949 115.949 116.408 -0.459 RESID 126 (S): HA 3.959 3.959 4.085 -0.126 RESID 126 (S): C 176.047 176.047 176.020 0.027 RESID 126 (S): CA 62.439 62.439 62.175 0.264 RESID 126 (S): CB 63.299 63.299 63.080 0.220 RESID 126 (S): H 7.823 7.823 7.451 0.372 RESID 127 (D): N 120.920 120.920 120.210 0.710 RESID 127 (D): HA 4.407 4.407 4.288 0.119 RESID 127 (D): C 178.234 178.234 178.194 0.040 RESID 127 (D): CA 57.411 57.411 57.034 0.377 RESID 127 (D): CB 39.716 39.716 40.055 -0.339 RESID 127 (D): H 8.683 8.683 7.803 0.880 RESID 128 (K): N 121.753 121.753 119.038 2.715 RESID 128 (K): HA 4.004 4.004 3.981 0.023 RESID 128 (K): C 179.395 179.395 178.367 1.028 RESID 128 (K): CA 59.471 59.471 58.548 0.923 RESID 128 (K): CB 32.401 32.401 31.626 0.775 RESID 128 (K): H 7.771 7.771 7.757 0.014 RESID 129 (C): N 120.109 120.109 119.303 0.806 RESID 129 (C): HA 4.194 4.194 4.356 -0.162 RESID 129 (C): C 176.779 176.779 176.544 0.235 RESID 129 (C): CA 59.790 59.790 60.894 -1.103 RESID 129 (C): CB 36.879 36.879 26.596 10.283 RESID 129 (C): H 7.973 7.973 7.622 0.351 RESID 130 (L): N 121.804 121.804 122.671 -0.867 RESID 130 (L): HA 4.090 4.090 3.954 0.136 RESID 130 (L): C 179.373 179.373 178.749 0.624 RESID 130 (L): CA 57.368 57.368 58.354 -0.986 RESID 130 (L): CB 42.098 42.098 42.181 -0.083 RESID 130 (L): H 8.666 8.666 8.680 -0.014 RESID 131 (N): N 118.535 118.535 116.114 2.421 RESID 131 (N): HA 4.238 4.238 4.462 -0.224 RESID 131 (N): C 177.830 177.830 177.396 0.434 RESID 131 (N): CA 56.256 56.256 55.829 0.427 RESID 131 (N): CB 37.817 37.817 38.020 -0.203 RESID 131 (N): H 8.438 8.438 8.339 0.099 RESID 132 (A): N 121.485 121.485 123.403 -1.918 RESID 132 (A): HA 4.219 4.219 4.200 0.019 RESID 132 (A): C 180.726 180.726 179.587 1.139 RESID 132 (A): CA 54.963 54.963 54.714 0.249 RESID 132 (A): CB 17.821 17.821 18.786 -0.965 RESID 132 (A): H 7.541 7.541 7.417 0.124 RESID 133 (I): N 120.979 120.979 117.637 3.342 RESID 133 (I): HA 3.931 3.931 3.636 0.295 RESID 133 (I): C 178.114 178.114 178.011 0.103 RESID 133 (I): CA 63.353 63.353 63.598 -0.245 RESID 133 (I): CB 36.454 36.454 36.736 -0.282 RESID 133 (I): H 7.551 7.551 8.552 -1.001 RESID 134 (K): N 121.415 121.415 118.169 3.246 RESID 134 (K): HA 3.588 3.588 4.181 -0.593 RESID 134 (K): C 179.561 179.561 179.080 0.481 RESID 134 (K): CA 60.108 60.108 59.556 0.552 RESID 134 (K): CB 32.161 32.161 32.314 -0.153 RESID 134 (K): H 8.414 8.414 7.543 0.871 RESID 135 (E): N 116.099 116.099 118.951 -2.852 RESID 135 (E): HA 3.929 3.929 4.182 -0.253 RESID 135 (E): C 178.239 178.239 178.856 -0.617 RESID 135 (E): CA 58.646 58.646 58.545 0.101 RESID 135 (E): CB 29.638 29.638 28.877 0.761 RESID 135 (E): H 7.473 7.473 7.865 -0.392 RESID 136 (K): N 119.805 119.805 119.892 -0.087 RESID 136 (K): HA 3.906 3.906 3.975 -0.069 RESID 136 (K): C 177.600 177.600 177.190 0.410 RESID 136 (K): CA 58.749 58.749 57.837 0.912 RESID 136 (K): CB 33.238 33.238 32.070 1.168 RESID 136 (K): H 7.540 7.540 7.511 0.029 RESID 137 (Y): N 114.768 114.768 115.546 -0.778 RESID 137 (Y): HA 4.523 4.523 4.683 -0.160 RESID 137 (Y): C 174.690 174.690 175.351 -0.661 RESID 137 (Y): CA 58.359 58.359 56.472 1.887 RESID 137 (Y): CB 38.328 38.328 37.761 0.567 RESID 137 (Y): H 7.488 7.488 7.380 0.108 RESID 138 (K): N 123.694 123.694 123.133 0.561 RESID 138 (K): HA 4.501 4.501 4.489 0.012 RESID 138 (K): CA 55.282 55.282 55.178 0.104 RESID 138 (K): CB 32.124 32.124 32.374 -0.251 RESID 138 (K): H 7.217 7.217 7.289 -0.072 RESID 139 (P): HA 4.452 4.452 4.553 -0.101 RESID 139 (P): C 176.974 176.974 176.343 0.631 RESID 139 (P): CA 63.189 63.189 62.905 0.284 RESID 139 (P): CB 32.251 32.251 29.781 2.470 RESID 140 (V): N 121.098 121.098 115.570 5.528 RESID 140 (V): HA 4.102 4.102 3.981 0.121 RESID 140 (V): C 176.207 176.207 175.889 0.318 RESID 140 (V): CA 62.356 62.356 63.349 -0.993 RESID 140 (V): CB 33.256 33.256 31.866 1.390 RESID 140 (V): H 8.272 8.272 7.772 0.500 RESID 141 (V): N 124.167 124.167 122.085 2.082 RESID 141 (V): HA 4.122 4.122 4.062 0.060 RESID 141 (V): C 175.415 175.415 175.794 -0.379 RESID 141 (V): CA 61.731 61.731 61.773 -0.042 RESID 141 (V): CB 33.145 33.145 30.644 2.501 RESID 141 (V): H 8.142 8.142 7.646 0.496 RESID 142 (D): N 126.737 126.737 129.077 -2.340 RESID 142 (D): HA 4.812 4.812 4.744 0.068 RESID 142 (D): CA 52.217 52.217 52.884 -0.667 RESID 142 (D): CB 41.368 41.368 41.102 0.266 RESID 142 (D): H 8.419 8.419 8.105 0.314 RESID 143 (P): HA 4.411 4.411 4.278 0.133 RESID 143 (P): C 176.662 176.662 176.032 0.630 RESID 143 (P): CA 63.247 63.247 63.681 -0.434 RESID 143 (P): CB 32.310 32.310 31.472 0.838 RESID 144 (N): N 119.287 119.287 124.317 -5.030 RESID 144 (N): HA 4.947 4.947 4.948 -0.001 RESID 144 (N): CA 51.633 51.633 51.497 0.136 RESID 144 (N): CB 38.859 38.859 38.639 0.220 RESID 144 (N): H 8.432 8.432 8.134 0.298 RESID 145 (P): HA 4.680 4.680 4.486 0.194 RESID 145 (P): CA 61.640 61.640 62.488 -0.848 RESID 145 (P): CB 30.918 30.918 31.436 -0.518 RESID 146 (P): HA 4.377 4.377 4.273 0.104 RESID 146 (P): C 175.876 175.876 176.282 -0.406 RESID 146 (P): CA 63.174 63.174 63.643 -0.469 RESID 146 (P): CB 31.939 31.939 31.968 -0.029 N HA C CA CB H RESID 28 (V): 0.231 0.044 -0.236 0.354 0.337 0.532 RESID 29 (F): 1.419 0.205 -0.707 -0.538 0.461 -0.016 RESID 30 (D): 2.926 0.151 ----- -1.020 0.193 -0.298 RESID 31 (P): ----- -0.088 ----- -0.572 -0.634 ----- RESID 32 (P): ----- -0.020 0.331 -0.083 -0.315 ----- RESID 33 (T): -3.614 -0.175 0.787 0.994 2.446 -0.367 RESID 34 (Q): -2.227 -0.047 1.625 0.654 0.789 0.354 RESID 35 (Y): 2.185 -0.431 2.218 2.385 -1.502 1.247 RESID 36 (G): 1.773 ----- -0.259 -1.004 ----- -0.150 RESID 37 (Y): -0.114 -0.152 0.811 -0.397 -0.539 0.222 RESID 38 (D): 4.030 0.059 1.768 0.245 -0.046 1.236 RESID 39 (G): 0.241 ----- 0.460 0.521 ----- -0.212 RESID 40 (K): 2.282 -0.278 ----- 1.155 -0.932 0.550 RESID 41 (P): ----- -0.591 0.189 0.358 -0.633 ----- RESID 42 (L): 3.174 -0.297 -1.722 0.439 -0.299 0.063 RESID 43 (D): -0.168 -0.283 -0.963 -0.057 -2.385 -0.380 RESID 44 (A): -6.724 -0.230 0.411 0.929 -0.777 -0.075 RESID 45 (S): -0.772 0.041 1.003 -0.554 -0.219 -0.210 RESID 46 (F): 2.875 -0.035 -0.499 -1.159 0.894 0.272 RESID 47 (C): -3.883 0.182 -0.448 -7.944 10.793 -0.915 RESID 48 (R): 0.264 0.111 -0.293 -0.492 0.088 -0.818 RESID 49 (T): -1.641 0.122 -0.202 -1.717 -0.090 -0.255 RESID 50 (A): -1.215 0.311 0.205 -1.136 -1.035 0.079 RESID 51 (G): 4.305 ----- ----- 0.360 ----- 0.139 RESID 52 (S): ----- 0.136 0.740 -0.086 -0.262 ----- RESID 53 (R): 2.811 0.210 0.010 0.344 0.882 -0.400 RESID 54 (E): -1.151 -0.483 0.232 1.329 -0.801 -0.110 RESID 55 (K): -0.669 -0.145 0.882 0.489 -0.515 0.238 RESID 56 (D): 3.064 -0.109 -0.276 0.052 -0.214 -0.711 RESID 57 (C): 1.878 0.403 -0.381 -0.163 8.192 0.436 RESID 58 (R): -0.861 -0.149 1.187 0.533 -0.062 0.308 RESID 59 (K): 4.190 -0.060 0.116 0.766 0.236 -0.150 RESID 60 (D): 1.708 -0.101 1.046 0.440 -0.534 0.814 RESID 61 (V): 1.583 -0.241 1.041 1.049 -0.252 0.688 RESID 62 (Q): 3.234 -0.135 -0.043 0.926 -0.332 0.091 RESID 63 (A): -1.810 -0.015 -1.192 -0.373 -0.340 0.051 RESID 64 (C): 0.290 0.516 -2.897 -6.167 9.698 -0.515 RESID 65 (D): -1.488 -0.099 0.045 -0.281 -0.249 0.110 RESID 66 (K): -0.189 0.083 -0.694 -0.771 1.479 -0.655 RESID 67 (K): 4.855 -0.250 -0.460 0.492 0.764 0.903 RESID 68 (Y): -1.735 0.208 1.015 -1.063 0.362 -0.050 RESID 69 (D): -0.121 -0.119 0.079 -1.271 -2.145 -0.106 RESID 70 (D): -5.033 -0.057 0.033 -0.135 -0.581 -0.423 RESID 71 (Q): 0.669 0.099 -0.598 -0.462 0.126 0.075 RESID 72 (G): 0.660 ----- 0.425 0.574 ----- 0.048 RESID 73 (R): 2.606 -0.269 1.593 1.462 -1.020 0.573 RESID 74 (E): 2.465 -0.248 1.452 1.718 0.038 0.103 RESID 75 (T): 2.788 -0.197 -0.387 -0.162 0.686 -0.118 RESID 76 (A): -0.163 -0.015 2.422 0.513 -0.252 0.087 RESID 77 (C): 0.370 0.292 -0.652 -1.889 10.060 0.921 RESID 78 (A): 3.298 -0.058 -0.402 0.642 0.889 -0.468 RESID 79 (K): 1.510 -0.523 0.730 1.516 0.378 0.346 RESID 80 (G): -3.995 ----- 0.705 -0.088 ----- 0.396 RESID 81 (I): 1.517 -0.188 -0.782 0.630 0.514 0.174 RESID 82 (R): -0.683 -0.087 -0.181 0.964 0.586 0.018 RESID 83 (E): -3.377 -0.087 -0.133 -0.454 0.594 -0.197 RESID 84 (K): 0.345 -0.194 -1.003 0.777 0.850 0.226 RESID 85 (Y): -2.561 0.093 -0.556 1.006 1.263 0.024 RESID 86 (K): 1.060 0.214 ----- -1.049 0.099 -0.500 RESID 87 (P): ----- -0.097 0.048 0.425 -0.133 ----- RESID 88 (A): -0.308 -0.004 0.482 -0.232 0.894 -0.386 RESID 89 (V): -1.402 -0.258 0.336 1.340 -1.115 0.211 RESID 90 (V): 0.481 -0.145 -0.321 -0.993 3.724 0.020 RESID 91 (Y): -2.518 -0.124 0.822 2.230 -0.793 1.053 RESID 92 (G): -0.955 ----- 0.763 0.181 ----- 0.169 RESID 93 (Y): 4.493 -0.451 0.263 1.159 -0.030 0.063 RESID 94 (D): -3.914 -0.024 0.089 0.094 0.064 0.573 RESID 95 (G): -0.138 ----- 0.474 0.075 ----- 0.441 RESID 96 (K): 0.403 0.449 ----- 0.820 -0.680 0.336 RESID 97 (P): ----- ----- 1.393 0.003 0.922 ----- RESID 98 (L): -2.158 -0.206 1.149 0.045 -2.822 0.901 RESID 99 (D): -5.450 -0.043 -0.616 -1.129 -1.051 -0.167 RESID 100 (L): 9.443 0.276 1.326 -2.031 1.711 -0.335 RESID 101 (G): 2.179 ----- 1.297 0.511 ----- 0.865 RESID 102 (F): -2.613 -0.328 1.870 0.745 -2.791 -0.226 RESID 103 (C): 3.041 -0.242 -3.252 -4.888 7.482 -0.529 RESID 104 (T): -2.246 -0.510 1.708 0.713 0.711 0.111 RESID 105 (L): 0.082 0.127 0.762 0.568 -0.248 -0.197 RESID 106 (A): -1.867 -0.197 2.368 1.072 -2.647 -0.114 RESID 107 (G): 2.730 ----- ----- 1.775 ----- -0.333 RESID 108 (I): ----- 0.339 ----- 0.167 0.054 ----- RESID 109 (R): ----- 0.805 3.364 -2.747 0.977 ----- RESID 110 (E): 2.259 -0.535 -0.482 1.266 -0.686 0.450 RESID 111 (V): -1.315 -0.138 -0.440 0.469 -0.014 0.540 RESID 112 (D): 2.367 -0.088 -1.903 -0.388 -0.300 -0.234 RESID 113 (C): 0.770 -0.795 -1.211 -2.370 7.500 -0.431 RESID 114 (R): -0.906 -0.526 0.644 1.458 0.747 0.307 RESID 115 (K): 2.196 -0.149 2.248 0.236 -0.162 0.269 RESID 116 (D): 2.524 -0.007 0.922 0.322 -0.686 1.044 RESID 117 (A): 0.204 -0.079 -0.513 -0.150 0.452 0.284 RESID 118 (Q): 0.503 -0.172 1.440 0.511 0.682 -0.910 RESID 119 (T): -3.927 -0.092 -0.240 0.352 0.437 0.228 RESID 120 (C): -3.276 0.442 0.518 -7.306 12.422 -0.172 RESID 121 (D): -3.111 0.126 ----- -1.274 1.053 -1.259 RESID 122 (K): ----- -0.852 -2.977 0.080 -4.168 ----- RESID 123 (K): 1.194 -0.197 -0.611 -2.131 -0.245 -1.059 RESID 124 (Y): 0.714 -0.509 -0.232 -1.117 -0.180 -0.166 RESID 125 (E): 0.485 0.063 -1.239 -3.571 -1.265 -0.701 RESID 126 (S): -0.459 -0.126 0.027 0.264 0.220 0.372 RESID 127 (D): 0.710 0.119 0.040 0.377 -0.339 0.880 RESID 128 (K): 2.715 0.023 1.028 0.923 0.775 0.014 RESID 129 (C): 0.806 -0.162 0.235 -1.103 10.283 0.351 RESID 130 (L): -0.867 0.136 0.624 -0.986 -0.083 -0.014 RESID 131 (N): 2.421 -0.224 0.434 0.427 -0.203 0.099 RESID 132 (A): -1.918 0.019 1.139 0.249 -0.965 0.124 RESID 133 (I): 3.342 0.295 0.103 -0.245 -0.282 -1.001 RESID 134 (K): 3.246 -0.593 0.481 0.552 -0.153 0.871 RESID 135 (E): -2.852 -0.253 -0.617 0.101 0.761 -0.392 RESID 136 (K): -0.087 -0.069 0.410 0.912 1.168 0.029 RESID 137 (Y): -0.778 -0.160 -0.661 1.887 0.567 0.108 RESID 138 (K): 0.561 0.012 ----- 0.104 -0.251 -0.072 RESID 139 (P): ----- -0.101 0.631 0.284 2.470 ----- RESID 140 (V): 5.528 0.121 0.318 -0.993 1.390 0.500 RESID 141 (V): 2.082 0.060 -0.379 -0.042 2.501 0.496 RESID 142 (D): -2.340 0.068 ----- -0.667 0.266 0.314 RESID 143 (P): ----- 0.133 0.630 -0.434 0.838 ----- RESID 144 (N): -5.030 -0.001 ----- 0.136 0.220 0.298 RESID 145 (P): ----- 0.194 ----- -0.848 -0.518 ----- RESID 146 (P): ----- 0.104 -0.406 -0.469 -0.029 ----- DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 107 Average Difference: -0.310 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 128 Average Difference: 0.045 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 107 Average Difference: -0.205 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 120 Average Difference: 0.179 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 2.810 ppm Count: 111 Average Difference: -0.687 +/- 2.737 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 107 Average Difference: -0.066 +/- 0.492 ppm