For BMRB entry 18229: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.939 -1.884 RESID 2 (S): HA 4.418 4.418 4.154 0.264 RESID 2 (S): C 174.994 174.994 174.811 0.183 RESID 2 (S): CA 58.540 58.540 61.102 -2.562 RESID 2 (S): CB 63.748 63.748 63.009 0.739 RESID 2 (S): H 8.061 8.061 8.452 -0.391 RESID 3 (H): N 119.062 119.062 116.903 2.159 RESID 3 (H): HA 4.735 4.735 4.540 0.195 RESID 3 (H): C 173.417 173.417 174.011 -0.594 RESID 3 (H): CA 55.304 55.304 56.027 -0.723 RESID 3 (H): CB 29.547 29.547 29.291 0.256 RESID 3 (H): H 8.410 8.410 8.191 0.219 RESID 4 (S): N 113.520 113.520 113.321 0.199 RESID 4 (S): HA 5.516 5.516 5.188 0.328 RESID 4 (S): C 173.602 173.602 172.860 0.742 RESID 4 (S): CA 57.005 57.005 57.514 -0.509 RESID 4 (S): CB 65.989 65.989 66.549 -0.560 RESID 4 (S): H 7.817 7.817 7.661 0.156 RESID 5 (G): N 106.959 106.959 105.941 1.018 RESID 5 (G): C 171.058 171.058 172.095 -1.037 RESID 5 (G): CA 45.471 45.471 45.772 -0.301 RESID 5 (G): H 8.356 8.356 8.757 -0.401 RESID 6 (A): N 125.264 125.264 124.205 1.059 RESID 6 (A): HA 4.961 4.961 4.571 0.390 RESID 6 (A): C 176.831 176.831 175.690 1.141 RESID 6 (A): CA 52.745 52.745 51.777 0.968 RESID 6 (A): CB 19.380 19.380 20.139 -0.759 RESID 6 (A): H 8.641 8.641 8.581 0.060 RESID 7 (A): N 119.937 119.937 122.414 -2.477 RESID 7 (A): HA 4.655 4.655 4.372 0.283 RESID 7 (A): C 176.683 176.683 175.393 1.290 RESID 7 (A): CA 51.745 51.745 50.526 1.219 RESID 7 (A): CB 24.037 24.037 21.907 2.130 RESID 7 (A): H 8.370 8.370 7.975 0.395 RESID 8 (I): N 125.430 125.430 119.631 5.799 RESID 8 (I): HA 4.995 4.995 5.242 -0.247 RESID 8 (I): C 175.310 175.310 174.980 0.330 RESID 8 (I): CA 59.952 59.952 58.283 1.669 RESID 8 (I): CB 39.687 39.687 38.100 1.587 RESID 8 (I): H 9.349 9.349 8.338 1.011 RESID 9 (F): N 128.906 128.906 128.287 0.619 RESID 9 (F): HA 4.292 4.292 4.538 -0.246 RESID 9 (F): C 173.925 173.925 174.695 -0.770 RESID 9 (F): CA 56.271 56.271 55.271 1.000 RESID 9 (F): CB 39.567 39.567 39.596 -0.029 RESID 9 (F): H 8.450 8.450 8.608 -0.158 RESID 10 (E): N 126.509 126.509 126.275 0.234 RESID 10 (E): HA 3.204 3.204 3.800 -0.596 RESID 10 (E): C 175.157 175.157 175.224 -0.067 RESID 10 (E): CA 56.779 56.779 57.226 -0.447 RESID 10 (E): CB 26.449 26.449 27.730 -1.281 RESID 10 (E): H 8.749 8.749 8.598 0.151 RESID 11 (K): N 105.729 105.729 112.743 -7.014 RESID 11 (K): HA 3.403 3.403 3.966 -0.563 RESID 11 (K): C 175.543 175.543 175.577 -0.034 RESID 11 (K): CA 58.554 58.554 57.346 1.208 RESID 11 (K): CB 30.177 30.177 31.573 -1.396 RESID 11 (K): H 7.931 7.931 8.354 -0.423 RESID 12 (V): N 123.753 123.753 120.609 3.144 RESID 12 (V): HA 4.417 4.417 4.382 0.035 RESID 12 (V): C 175.120 175.120 175.567 -0.447 RESID 12 (V): CA 61.772 61.772 61.418 0.354 RESID 12 (V): CB 34.281 34.281 34.749 -0.469 RESID 12 (V): H 7.901 7.901 7.373 0.528 RESID 13 (S): N 121.941 121.941 118.788 3.153 RESID 13 (S): HA 4.627 4.627 5.047 -0.420 RESID 13 (S): C 175.339 175.339 174.148 1.191 RESID 13 (S): CA 59.813 59.813 57.439 2.374 RESID 13 (S): CB 63.763 63.763 64.378 -0.615 RESID 13 (S): H 8.876 8.876 8.595 0.281 RESID 14 (G): N 113.199 113.199 112.907 0.292 RESID 14 (G): C 172.742 172.742 172.420 0.322 RESID 14 (G): CA 46.520 46.520 43.874 2.646 RESID 14 (G): H 8.277 8.277 9.159 -0.882 RESID 15 (I): N 123.240 123.240 119.519 3.721 RESID 15 (I): HA 4.810 4.810 4.482 0.328 RESID 15 (I): C 175.370 175.370 173.900 1.470 RESID 15 (I): CA 59.320 59.320 58.735 0.585 RESID 15 (I): CB 41.606 41.606 40.193 1.413 RESID 15 (I): H 8.298 8.298 8.611 -0.313 RESID 16 (I): N 127.865 127.865 128.343 -0.478 RESID 16 (I): HA 5.000 5.000 4.610 0.390 RESID 16 (I): C 173.119 173.119 174.134 -1.015 RESID 16 (I): CA 59.755 59.755 60.027 -0.272 RESID 16 (I): CB 41.868 41.868 39.572 2.296 RESID 16 (I): H 9.428 9.428 9.056 0.372 RESID 17 (A): N 127.742 127.742 131.932 -4.190 RESID 17 (A): HA 5.074 5.074 4.958 0.116 RESID 17 (A): C 176.203 176.203 176.352 -0.149 RESID 17 (A): CA 51.391 51.391 50.131 1.260 RESID 17 (A): CB 22.190 22.190 21.060 1.130 RESID 17 (A): H 8.966 8.966 8.864 0.102 RESID 18 (I): N 122.269 122.269 123.827 -1.558 RESID 18 (I): HA 4.621 4.621 4.235 0.386 RESID 18 (I): C 174.306 174.306 175.854 -1.548 RESID 18 (I): CA 60.500 60.500 61.191 -0.691 RESID 18 (I): CB 39.147 39.147 39.068 0.079 RESID 18 (I): H 8.672 8.672 8.397 0.275 RESID 19 (N): N 127.575 127.575 125.164 2.411 RESID 19 (N): HA 5.062 5.062 4.843 0.219 RESID 19 (N): C 174.730 174.730 174.397 0.333 RESID 19 (N): CA 51.729 51.729 52.682 -0.953 RESID 19 (N): CB 39.496 39.496 39.640 -0.144 RESID 19 (N): H 9.350 9.350 9.114 0.236 RESID 20 (E): N 121.547 121.547 121.871 -0.324 RESID 20 (E): HA 4.677 4.677 4.102 0.575 RESID 20 (E): C 176.091 176.091 176.065 0.026 RESID 20 (E): CA 55.802 55.802 58.155 -2.353 RESID 20 (E): CB 30.672 30.672 29.841 0.831 RESID 20 (E): H 9.037 9.037 8.229 0.808 RESID 21 (D): N 121.086 121.086 117.876 3.210 RESID 21 (D): HA 4.629 4.629 4.532 0.097 RESID 21 (D): C 175.651 175.651 176.097 -0.446 RESID 21 (D): CA 55.499 55.499 54.281 1.218 RESID 21 (D): CB 40.550 40.550 40.569 -0.019 RESID 21 (D): H 8.706 8.706 8.077 0.629 RESID 22 (V): N 113.108 113.108 117.669 -4.561 RESID 22 (V): HA 4.316 4.316 4.396 -0.080 RESID 22 (V): C 173.407 173.407 174.890 -1.483 RESID 22 (V): CA 59.153 59.153 60.273 -1.119 RESID 22 (V): CB 34.029 34.029 33.852 0.177 RESID 22 (V): H 6.819 6.819 7.306 -0.487 RESID 23 (S): N 115.009 115.009 114.742 0.267 RESID 23 (S): HA 4.735 4.735 4.569 0.166 RESID 23 (S): CA 53.848 53.848 57.069 -3.221 RESID 23 (S): CB 64.810 64.810 64.548 0.262 RESID 23 (S): H 8.032 8.032 8.201 -0.169 RESID 24 (P): HA 4.784 4.784 4.394 0.390 RESID 24 (P): C 174.825 174.825 175.871 -1.046 RESID 24 (P): CA 62.848 62.848 62.519 0.329 RESID 24 (P): CB 34.801 34.801 32.324 2.477 RESID 25 (A): N 120.477 120.477 122.464 -1.987 RESID 25 (A): HA 4.515 4.515 4.279 0.236 RESID 25 (A): C 175.878 175.878 176.603 -0.725 RESID 25 (A): CA 52.608 52.608 52.384 0.224 RESID 25 (A): CB 20.454 20.454 20.183 0.271 RESID 25 (A): H 8.013 8.013 8.224 -0.211 RESID 26 (E): N 115.417 115.417 115.022 0.395 RESID 26 (E): HA 5.071 5.071 5.156 -0.085 RESID 26 (E): C 174.599 174.599 174.460 0.139 RESID 26 (E): CA 53.987 53.987 55.612 -1.625 RESID 26 (E): CB 34.265 34.265 34.838 -0.573 RESID 26 (E): H 7.821 7.821 7.967 -0.146 RESID 27 (L): N 124.622 124.622 123.839 0.783 RESID 27 (L): HA 5.038 5.038 4.746 0.292 RESID 27 (L): C 174.704 174.704 174.750 -0.046 RESID 27 (L): CA 53.757 53.757 53.449 0.308 RESID 27 (L): CB 45.646 45.646 45.497 0.149 RESID 27 (L): H 8.863 8.863 9.201 -0.338 RESID 28 (T): N 121.755 121.755 120.307 1.448 RESID 28 (T): HA 5.152 5.152 4.938 0.214 RESID 28 (T): C 172.573 172.573 173.218 -0.645 RESID 28 (T): CA 61.452 61.452 62.062 -0.610 RESID 28 (T): CB 71.480 71.480 69.464 2.016 RESID 28 (T): H 9.276 9.276 8.136 1.140 RESID 29 (W): N 128.764 128.764 130.751 -1.987 RESID 29 (W): HA 5.448 5.448 5.099 0.349 RESID 29 (W): C 173.881 173.881 174.211 -0.330 RESID 29 (W): CA 55.790 55.790 56.228 -0.438 RESID 29 (W): CB 32.330 32.330 31.010 1.320 RESID 29 (W): H 9.383 9.383 9.656 -0.273 RESID 30 (R): N 126.417 126.417 130.538 -4.121 RESID 30 (R): HA 4.807 4.807 4.572 0.235 RESID 30 (R): C 174.712 174.712 174.930 -0.218 RESID 30 (R): CA 53.468 53.468 53.848 -0.380 RESID 30 (R): CB 33.818 33.818 33.778 0.040 RESID 30 (R): H 7.579 7.579 9.113 -1.534 RESID 31 (S): N 118.415 118.415 120.749 -2.334 RESID 31 (S): HA 4.480 4.480 3.672 0.808 RESID 31 (S): C 176.360 176.360 175.219 1.141 RESID 31 (S): CA 58.070 58.070 59.057 -0.987 RESID 31 (S): CB 64.272 64.272 63.834 0.438 RESID 31 (S): H 8.078 8.078 8.670 -0.592 RESID 32 (T): N 119.175 119.175 120.863 -1.688 RESID 32 (T): HA 3.847 3.847 4.100 -0.253 RESID 32 (T): C 175.602 175.602 175.456 0.146 RESID 32 (T): CA 66.265 66.265 65.196 1.069 RESID 32 (T): CB 68.557 68.557 68.946 -0.389 RESID 32 (T): H 8.520 8.520 8.456 0.064 RESID 33 (D): N 117.286 117.286 119.387 -2.101 RESID 33 (D): HA 4.617 4.617 4.641 -0.024 RESID 33 (D): C 177.056 177.056 176.388 0.668 RESID 33 (D): CA 54.225 54.225 54.133 0.092 RESID 33 (D): CB 40.878 40.878 41.580 -0.702 RESID 33 (D): H 8.223 8.223 7.759 0.464 RESID 34 (G): N 109.197 109.197 108.552 0.645 RESID 34 (G): C 173.762 173.762 174.705 -0.943 RESID 34 (G): CA 45.399 45.399 44.982 0.417 RESID 34 (G): H 7.914 7.914 7.479 0.435 RESID 35 (D): N 118.081 118.081 119.851 -1.770 RESID 35 (D): HA 4.519 4.519 4.656 -0.137 RESID 35 (D): C 175.366 175.366 176.318 -0.952 RESID 35 (D): CA 54.860 54.860 55.377 -0.517 RESID 35 (D): CB 40.973 40.973 41.528 -0.555 RESID 35 (D): H 8.238 8.238 7.813 0.425 RESID 36 (K): N 120.362 120.362 115.913 4.449 RESID 36 (K): HA 4.834 4.834 4.323 0.511 RESID 36 (K): C 174.568 174.568 173.407 1.161 RESID 36 (K): CA 55.536 55.536 55.439 0.097 RESID 36 (K): CB 35.779 35.779 34.813 0.966 RESID 36 (K): H 7.749 7.749 7.702 0.047 RESID 37 (V): N 121.758 121.758 119.976 1.782 RESID 37 (V): HA 5.271 5.271 5.250 0.021 RESID 37 (V): C 175.209 175.209 174.016 1.193 RESID 37 (V): CA 60.263 60.263 60.371 -0.108 RESID 37 (V): CB 35.983 35.983 35.069 0.914 RESID 37 (V): H 8.526 8.526 8.297 0.229 RESID 38 (H): N 126.087 126.087 126.407 -0.320 RESID 38 (H): HA 5.021 5.021 4.915 0.106 RESID 38 (H): C 173.116 173.116 174.486 -1.370 RESID 38 (H): CA 55.808 55.808 54.751 1.057 RESID 38 (H): CB 32.983 32.983 32.456 0.527 RESID 38 (H): H 9.633 9.633 9.555 0.078 RESID 39 (T): N 124.455 124.455 120.414 4.041 RESID 39 (T): HA 5.155 5.155 5.231 -0.076 RESID 39 (T): C 173.102 173.102 173.813 -0.711 RESID 39 (T): CA 61.637 61.637 61.265 0.372 RESID 39 (T): CB 70.716 70.716 69.683 1.033 RESID 39 (T): H 8.415 8.415 8.648 -0.233 RESID 40 (V): N 126.066 126.066 123.330 2.736 RESID 40 (V): HA 3.953 3.953 4.154 -0.201 RESID 40 (V): C 174.693 174.693 174.087 0.606 RESID 40 (V): CA 60.348 60.348 60.722 -0.374 RESID 40 (V): CB 34.274 34.274 36.336 -2.062 RESID 40 (V): H 9.387 9.387 9.225 0.162 RESID 41 (V): N 129.775 129.775 128.833 0.942 RESID 41 (V): HA 3.988 3.988 4.417 -0.429 RESID 41 (V): C 179.424 179.424 176.306 3.118 RESID 41 (V): CA 63.744 63.744 60.764 2.980 RESID 41 (V): CB 30.951 30.951 30.706 0.245 RESID 41 (V): H 9.021 9.021 8.824 0.197 RESID 42 (L): N 129.645 129.645 127.782 1.863 RESID 42 (L): HA 3.973 3.973 4.058 -0.085 RESID 42 (L): C 176.259 176.259 177.956 -1.697 RESID 42 (L): CA 58.643 58.643 57.550 1.093 RESID 42 (L): CB 40.828 40.828 41.350 -0.522 RESID 42 (L): H 9.147 9.147 8.611 0.536 RESID 43 (S): N 110.158 110.158 111.536 -1.378 RESID 43 (S): HA 4.310 4.310 4.241 0.069 RESID 43 (S): C 175.263 175.263 175.914 -0.651 RESID 43 (S): CA 59.620 59.620 60.953 -1.333 RESID 43 (S): CB 61.543 61.543 63.464 -1.921 RESID 43 (S): H 7.006 7.006 8.387 -1.381 RESID 44 (T): N 110.206 110.206 114.482 -4.276 RESID 44 (T): HA 4.504 4.504 4.168 0.336 RESID 44 (T): C 173.489 173.489 175.403 -1.914 RESID 44 (T): CA 62.024 62.024 64.033 -2.009 RESID 44 (T): CB 69.805 69.805 68.924 0.881 RESID 44 (T): H 7.571 7.571 7.714 -0.143 RESID 45 (I): N 120.322 120.322 123.393 -3.071 RESID 45 (I): HA 4.267 4.267 4.196 0.072 RESID 45 (I): C 174.103 174.103 176.170 -2.067 RESID 45 (I): CA 57.970 57.970 61.787 -3.817 RESID 45 (I): CB 36.560 36.560 36.007 0.553 RESID 45 (I): H 6.975 6.975 8.038 -1.063 RESID 46 (D): N 126.492 126.492 127.831 -1.339 RESID 46 (D): HA 4.711 4.711 4.402 0.309 RESID 46 (D): C 175.431 175.431 175.546 -0.115 RESID 46 (D): CA 54.833 54.833 56.295 -1.462 RESID 46 (D): CB 44.535 44.535 41.735 2.800 RESID 46 (D): H 9.262 9.262 8.695 0.567 RESID 47 (K): N 112.726 112.726 112.435 0.291 RESID 47 (K): HA 4.707 4.707 4.423 0.284 RESID 47 (K): C 172.673 172.673 173.606 -0.933 RESID 47 (K): CA 54.821 54.821 55.406 -0.584 RESID 47 (K): CB 36.609 36.609 34.176 2.433 RESID 47 (K): H 7.572 7.572 7.398 0.174 RESID 48 (L): N 124.840 124.840 122.385 2.455 RESID 48 (L): HA 5.051 5.051 4.832 0.219 RESID 48 (L): C 173.965 173.965 175.607 -1.642 RESID 48 (L): CA 53.020 53.020 54.256 -1.236 RESID 48 (L): CB 45.564 45.564 43.979 1.585 RESID 48 (L): H 9.013 9.013 8.518 0.495 RESID 49 (Q): N 121.648 121.648 125.676 -4.028 RESID 49 (Q): HA 5.518 5.518 4.755 0.763 RESID 49 (Q): C 174.700 174.700 174.063 0.637 RESID 49 (Q): CA 53.599 53.599 53.864 -0.265 RESID 49 (Q): CB 34.026 34.026 32.249 1.777 RESID 49 (Q): H 9.260 9.260 9.342 -0.082 RESID 50 (A): N 122.020 122.020 124.962 -2.942 RESID 50 (A): HA 5.747 5.747 5.038 0.709 RESID 50 (A): C 177.167 177.167 176.220 0.947 RESID 50 (A): CA 50.592 50.592 51.130 -0.538 RESID 50 (A): CB 24.363 24.363 22.202 2.161 RESID 50 (A): H 9.286 9.286 8.330 0.956 RESID 51 (T): N 114.222 114.222 115.667 -1.445 RESID 51 (T): HA 4.735 4.735 4.292 0.443 RESID 51 (T): CA 59.228 59.228 61.443 -2.215 RESID 51 (T): CB 67.954 67.954 68.023 -0.069 RESID 51 (T): H 8.340 8.340 8.768 -0.428 RESID 52 (P): HA 4.570 4.570 4.381 0.189 RESID 52 (P): C 178.621 178.621 177.176 1.445 RESID 52 (P): CA 62.428 62.428 62.707 -0.279 RESID 52 (P): CB 32.719 32.719 32.552 0.167 RESID 53 (A): N 126.566 126.566 123.067 3.499 RESID 53 (A): HA 4.055 4.055 4.132 -0.077 RESID 53 (A): C 177.578 177.578 178.414 -0.836 RESID 53 (A): CA 54.820 54.820 54.213 0.607 RESID 53 (A): CB 17.857 17.857 18.761 -0.904 RESID 53 (A): H 9.109 9.109 8.361 0.748 RESID 54 (S): N 107.184 107.184 111.411 -4.227 RESID 54 (S): HA 4.235 4.235 4.321 -0.086 RESID 54 (S): C 174.838 174.838 174.636 0.202 RESID 54 (S): CA 58.116 58.116 59.761 -1.645 RESID 54 (S): CB 63.021 63.021 63.147 -0.126 RESID 54 (S): H 7.595 7.595 8.052 -0.457 RESID 55 (S): N 117.098 117.098 118.654 -1.556 RESID 55 (S): HA 4.484 4.484 4.579 -0.095 RESID 55 (S): C 174.833 174.833 173.975 0.858 RESID 55 (S): CA 57.510 57.510 58.299 -0.789 RESID 55 (S): CB 64.121 64.121 64.427 -0.305 RESID 55 (S): H 7.613 7.613 7.282 0.331 RESID 56 (E): N 125.258 125.258 123.999 1.259 RESID 56 (E): HA 4.129 4.129 4.000 0.129 RESID 56 (E): C 177.852 177.852 176.629 1.223 RESID 56 (E): CA 57.612 57.612 58.174 -0.562 RESID 56 (E): CB 29.424 29.424 29.726 -0.302 RESID 56 (E): H 8.849 8.849 8.740 0.109 RESID 57 (K): N 119.058 119.058 118.931 0.127 RESID 57 (K): HA 4.299 4.299 4.168 0.131 RESID 57 (K): C 175.699 175.699 176.232 -0.533 RESID 57 (K): CA 55.645 55.645 56.737 -1.092 RESID 57 (K): CB 33.270 33.270 31.885 1.385 RESID 57 (K): H 8.060 8.060 7.771 0.289 RESID 58 (M): N 123.967 123.967 122.565 1.402 RESID 58 (M): HA 4.345 4.345 4.797 -0.452 RESID 58 (M): C 174.213 174.213 174.541 -0.328 RESID 58 (M): CA 55.170 55.170 53.416 1.754 RESID 58 (M): CB 35.330 35.330 31.637 3.693 RESID 58 (M): H 8.828 8.828 8.653 0.175 RESID 59 (M): N 120.929 120.929 122.438 -1.509 RESID 59 (M): HA 5.905 5.905 5.362 0.543 RESID 59 (M): C 174.521 174.521 173.987 0.534 RESID 59 (M): CA 55.038 55.038 55.698 -0.660 RESID 59 (M): CB 39.549 39.549 37.491 2.058 RESID 59 (M): H 8.528 8.528 8.990 -0.462 RESID 60 (L): N 117.623 117.623 121.768 -4.145 RESID 60 (L): HA 5.665 5.665 5.247 0.418 RESID 60 (L): C 175.763 175.763 175.593 0.170 RESID 60 (L): CA 53.185 53.185 53.995 -0.810 RESID 60 (L): CB 47.561 47.561 45.224 2.337 RESID 60 (L): H 9.052 9.052 9.703 -0.651 RESID 61 (R): N 120.407 120.407 118.254 2.153 RESID 61 (R): HA 5.471 5.471 5.783 -0.312 RESID 61 (R): C 173.286 173.286 174.678 -1.392 RESID 61 (R): CA 54.931 54.931 54.981 -0.050 RESID 61 (R): CB 35.335 35.335 34.803 0.532 RESID 61 (R): H 9.180 9.180 9.607 -0.427 RESID 62 (L): N 126.471 126.471 122.391 4.080 RESID 62 (L): HA 5.198 5.198 5.176 0.022 RESID 62 (L): C 175.447 175.447 175.845 -0.398 RESID 62 (L): CA 54.408 54.408 54.513 -0.105 RESID 62 (L): CB 43.433 43.433 44.806 -1.373 RESID 62 (L): H 9.203 9.203 9.330 -0.127 RESID 63 (I): N 123.282 123.282 123.638 -0.356 RESID 63 (I): HA 4.697 4.697 4.563 0.134 RESID 63 (I): C 176.525 176.525 176.542 -0.017 RESID 63 (I): CA 59.676 59.676 59.396 0.280 RESID 63 (I): CB 38.705 38.705 37.918 0.787 RESID 63 (I): H 8.983 8.983 8.981 0.002 RESID 64 (G): N 115.647 115.647 109.993 5.654 RESID 64 (G): C 172.300 172.300 173.121 -0.821 RESID 64 (G): CA 45.662 45.662 43.744 1.918 RESID 64 (G): H 9.372 9.372 8.102 1.270 RESID 65 (K): N 119.107 119.107 125.002 -5.895 RESID 65 (K): HA 4.306 4.306 4.346 -0.040 RESID 65 (K): C 177.404 177.404 175.746 1.658 RESID 65 (K): CA 56.501 56.501 57.135 -0.634 RESID 65 (K): CB 34.418 34.418 32.583 1.835 RESID 65 (K): H 8.289 8.289 7.911 0.378 RESID 66 (V): N 122.231 122.231 122.615 -0.384 RESID 66 (V): HA 4.079 4.079 4.165 -0.086 RESID 66 (V): C 175.253 175.253 176.099 -0.846 RESID 66 (V): CA 62.136 62.136 61.545 0.591 RESID 66 (V): CB 33.284 33.284 34.185 -0.901 RESID 66 (V): H 8.607 8.607 8.077 0.530 RESID 67 (D): N 125.538 125.538 124.858 0.680 RESID 67 (D): HA 4.699 4.699 4.829 -0.130 RESID 67 (D): C 176.601 176.601 176.653 -0.052 RESID 67 (D): CA 53.058 53.058 54.260 -1.202 RESID 67 (D): CB 40.872 40.872 39.817 1.055 RESID 67 (D): H 8.457 8.457 8.774 -0.317 RESID 68 (E): N 124.433 124.433 118.105 6.328 RESID 68 (E): HA 4.124 4.124 4.148 -0.024 RESID 68 (E): C 177.344 177.344 177.139 0.205 RESID 68 (E): CA 57.635 57.635 57.952 -0.317 RESID 68 (E): CB 29.680 29.680 29.079 0.601 RESID 68 (E): H 8.712 8.712 7.698 1.014 RESID 69 (S): N 115.596 115.596 115.293 0.303 RESID 69 (S): HA 4.328 4.328 4.274 0.054 RESID 69 (S): C 175.180 175.180 175.410 -0.230 RESID 69 (S): CA 60.146 60.146 60.403 -0.257 RESID 69 (S): CB 63.383 63.383 63.077 0.306 RESID 69 (S): H 8.467 8.467 8.377 0.090 RESID 70 (K): N 121.738 121.738 119.864 1.874 RESID 70 (K): HA 4.406 4.406 4.287 0.119 RESID 70 (K): C 176.165 176.165 176.279 -0.114 RESID 70 (K): CA 55.410 55.410 56.391 -0.981 RESID 70 (K): CB 32.500 32.500 33.203 -0.702 RESID 70 (K): H 7.675 7.675 7.542 0.133 RESID 71 (K): N 121.087 121.087 118.275 2.812 RESID 71 (K): HA 4.408 4.408 4.009 0.399 RESID 71 (K): C 176.134 176.134 175.288 0.846 RESID 71 (K): CA 56.605 56.605 57.178 -0.573 RESID 71 (K): CB 33.283 33.283 31.482 1.801 RESID 71 (K): H 7.739 7.739 8.386 -0.647 RESID 72 (R): N 122.147 122.147 119.050 3.097 RESID 72 (R): HA 4.584 4.584 4.557 0.027 RESID 72 (R): C 175.217 175.217 174.354 0.863 RESID 72 (R): CA 55.041 55.041 54.142 0.899 RESID 72 (R): CB 32.354 32.354 31.353 1.001 RESID 72 (R): H 8.402 8.402 7.801 0.601 RESID 73 (K): N 121.242 121.242 119.691 1.551 RESID 73 (K): HA 4.899 4.899 4.576 0.323 RESID 73 (K): C 176.966 176.966 175.642 1.324 RESID 73 (K): CA 55.365 55.365 55.882 -0.517 RESID 73 (K): CB 34.631 34.631 33.452 1.179 RESID 73 (K): H 8.386 8.386 8.385 0.001 RESID 74 (D): N 122.007 122.007 117.029 4.978 RESID 74 (D): HA 4.651 4.651 4.711 -0.060 RESID 74 (D): C 177.401 177.401 175.855 1.546 RESID 74 (D): CA 52.840 52.840 54.921 -2.081 RESID 74 (D): CB 41.008 41.008 41.687 -0.679 RESID 74 (D): H 8.559 8.559 8.461 0.098 RESID 75 (N): N 116.263 116.263 115.243 1.020 RESID 75 (N): HA 4.535 4.535 4.602 -0.067 RESID 75 (N): C 175.944 175.944 174.208 1.736 RESID 75 (N): CA 54.877 54.877 53.453 1.424 RESID 75 (N): CB 38.110 38.110 38.895 -0.785 RESID 75 (N): H 8.414 8.414 8.113 0.301 RESID 76 (E): N 118.940 118.940 121.267 -2.327 RESID 76 (E): HA 4.393 4.393 4.563 -0.170 RESID 76 (E): C 176.512 176.512 176.977 -0.465 RESID 76 (E): CA 56.166 56.166 55.925 0.241 RESID 76 (E): CB 30.010 30.010 30.028 -0.018 RESID 76 (E): H 8.133 8.133 8.398 -0.265 RESID 77 (G): N 108.056 108.056 108.619 -0.563 RESID 77 (G): C 174.193 174.193 174.721 -0.528 RESID 77 (G): CA 45.287 45.287 45.880 -0.593 RESID 77 (G): H 8.083 8.083 8.439 -0.356 RESID 78 (N): N 119.896 119.896 117.786 2.110 RESID 78 (N): HA 4.742 4.742 4.530 0.212 RESID 78 (N): C 175.006 175.006 174.732 0.274 RESID 78 (N): CA 52.827 52.827 53.521 -0.694 RESID 78 (N): CB 38.996 38.996 39.137 -0.141 RESID 78 (N): H 8.537 8.537 7.978 0.559 RESID 79 (E): N 121.648 121.648 119.582 2.066 RESID 79 (E): HA 4.471 4.471 4.512 -0.041 RESID 79 (E): C 176.268 176.268 175.094 1.174 RESID 79 (E): CA 56.610 56.610 55.915 0.695 RESID 79 (E): CB 30.307 30.307 31.331 -1.024 RESID 79 (E): H 8.674 8.674 8.369 0.305 RESID 80 (V): N 124.083 124.083 126.682 -2.599 RESID 80 (V): HA 4.248 4.248 4.267 -0.019 RESID 80 (V): C 175.537 175.537 176.444 -0.907 RESID 80 (V): CA 61.465 61.465 63.043 -1.578 RESID 80 (V): CB 33.553 33.553 33.157 0.396 RESID 80 (V): H 8.554 8.554 9.071 -0.517 RESID 81 (V): N 126.640 126.640 120.767 5.873 RESID 81 (V): HA 4.427 4.427 3.838 0.589 RESID 81 (V): CA 59.605 59.605 61.548 -1.944 RESID 81 (V): CB 32.876 32.876 31.991 0.885 RESID 81 (V): H 8.390 8.390 7.932 0.458 RESID 82 (P): HA 4.427 4.427 4.315 0.112 RESID 82 (P): C 176.034 176.034 176.151 -0.117 RESID 82 (P): CA 62.710 62.710 63.565 -0.855 RESID 82 (P): CB 32.352 32.352 31.982 0.370 RESID 83 (K): N 121.719 121.719 124.861 -3.142 RESID 83 (K): HA 4.548 4.548 4.361 0.187 RESID 83 (K): CA 53.856 53.856 55.177 -1.321 RESID 83 (K): CB 32.330 32.330 32.627 -0.297 RESID 83 (K): H 8.308 8.308 8.271 0.037 RESID 84 (P): HA 4.296 4.296 4.492 -0.196 RESID 84 (P): C 176.773 176.773 175.720 1.053 RESID 84 (P): CA 62.556 62.556 62.486 0.070 RESID 84 (P): CB 32.618 32.618 32.552 0.066 RESID 85 (Q): N 121.395 121.395 121.865 -0.470 RESID 85 (Q): HA 4.141 4.141 4.533 -0.392 RESID 85 (Q): C 174.940 174.940 174.347 0.593 RESID 85 (Q): CA 56.062 56.062 54.850 1.212 RESID 85 (Q): CB 29.730 29.730 30.475 -0.745 RESID 85 (Q): H 8.464 8.464 8.484 -0.020 RESID 86 (R): N 121.035 121.035 122.799 -1.764 RESID 86 (R): HA 5.127 5.127 4.793 0.334 RESID 86 (R): C 175.052 175.052 175.577 -0.525 RESID 86 (R): CA 54.534 54.534 54.155 0.379 RESID 86 (R): CB 33.333 33.333 32.794 0.539 RESID 86 (R): H 8.248 8.248 8.464 -0.216 RESID 87 (H): N 120.780 120.780 122.265 -1.485 RESID 87 (H): HA 4.682 4.682 4.571 0.111 RESID 87 (H): C 173.558 173.558 173.459 0.099 RESID 87 (H): CA 54.192 54.192 55.113 -0.921 RESID 87 (H): CB 33.054 33.054 30.674 2.380 RESID 87 (H): H 8.659 8.659 9.073 -0.414 RESID 88 (M): N 126.780 126.780 123.587 3.193 RESID 88 (M): HA 5.283 5.283 4.385 0.898 RESID 88 (M): C 173.297 173.297 173.213 0.084 RESID 88 (M): CA 54.835 54.835 54.849 -0.014 RESID 88 (M): CB 35.794 35.794 34.315 1.479 RESID 88 (M): H 8.710 8.710 7.969 0.741 RESID 89 (F): N 122.543 122.543 123.559 -1.016 RESID 89 (F): HA 5.195 5.195 5.354 -0.159 RESID 89 (F): C 174.410 174.410 174.616 -0.206 RESID 89 (F): CA 56.379 56.379 55.702 0.677 RESID 89 (F): CB 44.189 44.189 41.724 2.465 RESID 89 (F): H 8.969 8.969 9.189 -0.220 RESID 90 (S): N 116.192 116.192 118.182 -1.990 RESID 90 (S): HA 5.696 5.696 4.864 0.832 RESID 90 (S): C 173.030 173.030 173.867 -0.837 RESID 90 (S): CA 56.771 56.771 57.406 -0.635 RESID 90 (S): CB 64.961 64.961 63.801 1.160 RESID 90 (S): H 8.657 8.657 8.457 0.200 RESID 91 (F): N 120.710 120.710 126.057 -5.347 RESID 91 (F): HA 4.887 4.887 4.619 0.268 RESID 91 (F): C 174.442 174.442 175.420 -0.978 RESID 91 (F): CA 57.425 57.425 58.412 -0.987 RESID 91 (F): CB 43.392 43.392 40.453 2.939 RESID 91 (F): H 9.001 9.001 8.674 0.327 RESID 92 (N): N 115.967 115.967 119.458 -3.491 RESID 92 (N): HA 5.107 5.107 4.845 0.262 RESID 92 (N): C 174.835 174.835 174.000 0.835 RESID 92 (N): CA 52.251 52.251 53.011 -0.761 RESID 92 (N): CB 39.889 39.889 39.035 0.854 RESID 92 (N): H 9.093 9.093 9.080 0.013 RESID 93 (N): N 118.401 118.401 117.353 1.048 RESID 93 (N): HA 4.922 4.922 4.840 0.082 RESID 93 (N): C 174.524 174.524 174.159 0.365 RESID 93 (N): CA 53.013 53.013 53.520 -0.507 RESID 93 (N): CB 41.761 41.761 40.036 1.725 RESID 93 (N): H 7.252 7.252 7.797 -0.545 RESID 94 (R): N 129.175 129.175 125.281 3.894 RESID 94 (R): HA 3.865 3.865 4.023 -0.158 RESID 94 (R): C 176.797 176.797 177.618 -0.821 RESID 94 (R): CA 59.483 59.483 59.182 0.301 RESID 94 (R): CB 30.129 30.129 30.117 0.012 RESID 94 (R): H 9.309 9.309 8.943 0.366 RESID 95 (T): N 115.594 115.594 114.866 0.728 RESID 95 (T): HA 4.021 4.021 4.059 -0.038 RESID 95 (T): C 176.735 176.735 176.001 0.734 RESID 95 (T): CA 66.430 66.430 66.693 -0.263 RESID 95 (T): CB 68.357 68.357 68.543 -0.186 RESID 95 (T): H 7.973 7.973 8.112 -0.139 RESID 96 (V): N 121.833 121.833 121.406 0.427 RESID 96 (V): HA 3.783 3.783 3.705 0.078 RESID 96 (V): C 177.561 177.561 177.838 -0.277 RESID 96 (V): CA 66.125 66.125 66.443 -0.318 RESID 96 (V): CB 32.201 32.201 31.195 1.006 RESID 96 (V): H 7.565 7.565 7.611 -0.046 RESID 97 (M): N 117.429 117.429 117.071 0.358 RESID 97 (M): HA 4.551 4.551 3.369 1.182 RESID 97 (M): C 177.257 177.257 177.550 -0.293 RESID 97 (M): CA 59.753 59.753 58.458 1.295 RESID 97 (M): CB 32.515 32.515 31.300 1.215 RESID 97 (M): H 7.336 7.336 8.007 -0.671 RESID 98 (D): N 118.159 118.159 120.210 -2.051 RESID 98 (D): HA 4.315 4.315 4.261 0.054 RESID 98 (D): C 178.771 178.771 177.817 0.954 RESID 98 (D): CA 57.604 57.604 57.351 0.253 RESID 98 (D): CB 39.664 39.664 40.992 -1.328 RESID 98 (D): H 8.712 8.712 8.084 0.628 RESID 99 (N): N 120.354 120.354 117.243 3.111 RESID 99 (N): HA 4.480 4.480 4.557 -0.077 RESID 99 (N): C 178.232 178.232 177.046 1.186 RESID 99 (N): CA 56.300 56.300 55.276 1.024 RESID 99 (N): CB 38.448 38.448 39.210 -0.762 RESID 99 (N): H 8.084 8.084 7.896 0.188 RESID 100 (I): N 120.990 120.990 121.700 -0.710 RESID 100 (I): HA 3.637 3.637 4.060 -0.423 RESID 100 (I): C 177.463 177.463 178.007 -0.544 RESID 100 (I): CA 62.773 62.773 63.777 -1.004 RESID 100 (I): CB 35.467 35.467 37.892 -2.425 RESID 100 (I): H 8.017 8.017 8.287 -0.270 RESID 101 (K): N 120.814 120.814 119.954 0.860 RESID 101 (K): HA 3.635 3.635 3.827 -0.192 RESID 101 (K): C 177.365 177.365 178.964 -1.599 RESID 101 (K): CA 60.636 60.636 59.891 0.745 RESID 101 (K): CB 32.991 32.991 32.306 0.685 RESID 101 (K): H 8.944 8.944 8.357 0.587 RESID 102 (M): N 116.514 116.514 114.030 2.484 RESID 102 (M): HA 4.209 4.209 4.390 -0.181 RESID 102 (M): C 178.925 178.925 177.794 1.131 RESID 102 (M): CA 58.720 58.720 58.757 -0.037 RESID 102 (M): CB 32.299 32.299 32.180 0.119 RESID 102 (M): H 8.123 8.123 7.604 0.519 RESID 103 (T): N 118.583 118.583 118.343 0.240 RESID 103 (T): HA 3.882 3.882 3.999 -0.117 RESID 103 (T): C 176.474 176.474 176.835 -0.361 RESID 103 (T): CA 66.489 66.489 65.970 0.519 RESID 103 (T): CB 67.864 67.864 68.096 -0.231 RESID 103 (T): H 7.768 7.768 7.860 -0.092 RESID 104 (L): N 119.575 119.575 121.478 -1.903 RESID 104 (L): HA 3.882 3.882 3.882 0.000 RESID 104 (L): C 177.935 177.935 179.295 -1.360 RESID 104 (L): CA 57.976 57.976 58.641 -0.665 RESID 104 (L): CB 42.322 42.322 40.905 1.417 RESID 104 (L): H 8.537 8.537 7.962 0.575 RESID 105 (Q): N 119.463 119.463 117.704 1.759 RESID 105 (Q): HA 3.709 3.709 3.813 -0.104 RESID 105 (Q): C 178.507 178.507 178.802 -0.295 RESID 105 (Q): CA 59.740 59.740 59.014 0.726 RESID 105 (Q): CB 28.639 28.639 28.348 0.291 RESID 105 (Q): H 8.736 8.736 7.757 0.979 RESID 106 (Q): N 118.984 118.984 117.840 1.144 RESID 106 (Q): HA 3.976 3.976 4.007 -0.031 RESID 106 (Q): C 178.454 178.454 178.123 0.331 RESID 106 (Q): CA 59.018 59.018 58.953 0.065 RESID 106 (Q): CB 28.452 28.452 28.845 -0.393 RESID 106 (Q): H 7.689 7.689 8.222 -0.533 RESID 107 (I): N 119.928 119.928 117.563 2.365 RESID 107 (I): HA 3.463 3.463 3.933 -0.470 RESID 107 (I): C 177.492 177.492 178.038 -0.546 RESID 107 (I): CA 65.442 65.442 63.995 1.448 RESID 107 (I): CB 39.495 39.495 38.651 0.844 RESID 107 (I): H 7.910 7.910 7.574 0.336 RESID 108 (I): N 117.958 117.958 121.501 -3.543 RESID 108 (I): HA 3.759 3.759 1.426 2.333 RESID 108 (I): C 178.625 178.625 177.792 0.833 RESID 108 (I): CA 65.579 65.579 64.683 0.896 RESID 108 (I): CB 38.252 38.252 36.481 1.771 RESID 108 (I): H 8.767 8.767 8.565 0.202 RESID 109 (S): N 113.450 113.450 114.566 -1.116 RESID 109 (S): HA 4.271 4.271 3.944 0.327 RESID 109 (S): C 175.966 175.966 176.366 -0.400 RESID 109 (S): CA 62.205 62.205 61.508 0.697 RESID 109 (S): CB 63.094 63.094 62.656 0.438 RESID 109 (S): H 7.797 7.797 8.247 -0.450 RESID 110 (R): N 120.739 120.739 122.246 -1.507 RESID 110 (R): HA 4.119 4.119 4.151 -0.032 RESID 110 (R): C 179.056 179.056 178.924 0.132 RESID 110 (R): CA 58.820 58.820 58.886 -0.066 RESID 110 (R): CB 29.799 29.799 30.034 -0.235 RESID 110 (R): H 7.450 7.450 8.063 -0.613 RESID 111 (Y): N 117.972 117.972 119.664 -1.692 RESID 111 (Y): HA 4.706 4.706 4.361 0.345 RESID 111 (Y): C 177.853 177.853 177.978 -0.125 RESID 111 (Y): CA 58.613 58.613 57.682 0.931 RESID 111 (Y): CB 37.308 37.308 37.583 -0.275 RESID 111 (Y): H 7.558 7.558 8.415 -0.857 RESID 112 (K): N 120.615 120.615 118.588 2.027 RESID 112 (K): HA 4.381 4.381 4.214 0.167 RESID 112 (K): C 177.893 177.893 177.896 -0.003 RESID 112 (K): CA 57.589 57.589 57.575 0.014 RESID 112 (K): CB 32.603 32.603 31.918 0.686 RESID 112 (K): H 8.080 8.080 7.479 0.601 RESID 113 (D): N 120.325 120.325 119.860 0.465 RESID 113 (D): HA 4.644 4.644 4.486 0.158 RESID 113 (D): C 176.950 176.950 177.512 -0.562 RESID 113 (D): CA 55.263 55.263 56.572 -1.309 RESID 113 (D): CB 40.891 40.891 40.572 0.319 RESID 113 (D): H 8.191 8.191 8.500 -0.309 RESID 114 (A): N 122.906 122.906 120.354 2.552 RESID 114 (A): HA 4.348 4.348 4.348 0.000 RESID 114 (A): C 178.055 178.055 177.869 0.186 RESID 114 (A): CA 53.174 53.174 52.163 1.011 RESID 114 (A): CB 19.100 19.100 19.564 -0.464 RESID 114 (A): H 7.900 7.900 7.662 0.238 N HA C CA CB H RESID 3 (H): 2.159 0.195 -0.594 -0.723 0.256 0.219 RESID 4 (S): 0.199 0.328 0.742 -0.509 -0.560 0.156 RESID 5 (G): 1.018 ----- -1.037 -0.301 ----- -0.401 RESID 6 (A): 1.059 0.390 1.141 0.968 -0.759 0.060 RESID 7 (A): -2.477 0.283 1.290 1.219 2.130 0.395 RESID 8 (I): 5.799 -0.247 0.330 1.669 1.587 1.011 RESID 9 (F): 0.619 -0.246 -0.770 1.000 -0.029 -0.158 RESID 10 (E): 0.234 -0.596 -0.067 -0.447 -1.281 0.151 RESID 11 (K): -7.014 -0.563 -0.034 1.208 -1.396 -0.423 RESID 12 (V): 3.144 0.035 -0.447 0.354 -0.469 0.528 RESID 13 (S): 3.153 -0.420 1.191 2.374 -0.615 0.281 RESID 14 (G): 0.292 ----- 0.322 2.646 ----- -0.882 RESID 15 (I): 3.721 0.328 1.470 0.585 1.413 -0.313 RESID 16 (I): -0.478 0.390 -1.015 -0.272 2.296 0.372 RESID 17 (A): -4.190 0.116 -0.149 1.260 1.130 0.102 RESID 18 (I): -1.558 0.386 -1.548 -0.691 0.079 0.275 RESID 19 (N): 2.411 0.219 0.333 -0.953 -0.144 0.236 RESID 20 (E): -0.324 0.575 0.026 -2.353 0.831 0.808 RESID 21 (D): 3.210 0.097 -0.446 1.218 -0.019 0.629 RESID 22 (V): -4.561 -0.080 -1.483 -1.119 0.177 -0.487 RESID 23 (S): 0.267 0.166 ----- -3.221 0.262 -0.169 RESID 24 (P): ----- 0.390 -1.046 0.329 2.477 ----- RESID 25 (A): -1.987 0.236 -0.725 0.224 0.271 -0.211 RESID 26 (E): 0.395 -0.085 0.139 -1.625 -0.573 -0.146 RESID 27 (L): 0.783 0.292 -0.046 0.308 0.149 -0.338 RESID 28 (T): 1.448 0.214 -0.645 -0.610 2.016 1.140 RESID 29 (W): -1.987 0.349 -0.330 -0.438 1.320 -0.273 RESID 30 (R): -4.121 0.235 -0.218 -0.380 0.040 -1.534 RESID 31 (S): -2.334 0.808 1.141 -0.987 0.438 -0.592 RESID 32 (T): -1.688 -0.253 0.146 1.069 -0.389 0.064 RESID 33 (D): -2.101 -0.024 0.668 0.092 -0.702 0.464 RESID 34 (G): 0.645 ----- -0.943 0.417 ----- 0.435 RESID 35 (D): -1.770 -0.137 -0.952 -0.517 -0.555 0.425 RESID 36 (K): 4.449 0.511 1.161 0.097 0.966 0.047 RESID 37 (V): 1.782 0.021 1.193 -0.108 0.914 0.229 RESID 38 (H): -0.320 0.106 -1.370 1.057 0.527 0.078 RESID 39 (T): 4.041 -0.076 -0.711 0.372 1.033 -0.233 RESID 40 (V): 2.736 -0.201 0.606 -0.374 -2.062 0.162 RESID 41 (V): 0.942 -0.429 3.118 2.980 0.245 0.197 RESID 42 (L): 1.863 -0.085 -1.697 1.093 -0.522 0.536 RESID 43 (S): -1.378 0.069 -0.651 -1.333 -1.921 -1.381 RESID 44 (T): -4.276 0.336 -1.914 -2.009 0.881 -0.143 RESID 45 (I): -3.071 0.072 -2.067 -3.817 0.553 -1.063 RESID 46 (D): -1.339 0.309 -0.115 -1.462 2.800 0.567 RESID 47 (K): 0.291 0.284 -0.933 -0.584 2.433 0.174 RESID 48 (L): 2.455 0.219 -1.642 -1.236 1.585 0.495 RESID 49 (Q): -4.028 0.763 0.637 -0.265 1.777 -0.082 RESID 50 (A): -2.942 0.709 0.947 -0.538 2.161 0.956 RESID 51 (T): -1.445 0.443 ----- -2.215 -0.069 -0.428 RESID 52 (P): ----- 0.189 1.445 -0.279 0.167 ----- RESID 53 (A): 3.499 -0.077 -0.836 0.607 -0.904 0.748 RESID 54 (S): -4.227 -0.086 0.202 -1.645 -0.126 -0.457 RESID 55 (S): -1.556 -0.095 0.858 -0.789 -0.305 0.331 RESID 56 (E): 1.259 0.129 1.223 -0.562 -0.302 0.109 RESID 57 (K): 0.127 0.131 -0.533 -1.092 1.385 0.289 RESID 58 (M): 1.402 -0.452 -0.328 1.754 3.693 0.175 RESID 59 (M): -1.509 0.543 0.534 -0.660 2.058 -0.462 RESID 60 (L): -4.145 0.418 0.170 -0.810 2.337 -0.651 RESID 61 (R): 2.153 -0.312 -1.392 -0.050 0.532 -0.427 RESID 62 (L): 4.080 0.022 -0.398 -0.105 -1.373 -0.127 RESID 63 (I): -0.356 0.134 -0.017 0.280 0.787 0.002 RESID 64 (G): 5.654 ----- -0.821 1.918 ----- 1.270 RESID 65 (K): -5.895 -0.040 1.658 -0.634 1.835 0.378 RESID 66 (V): -0.384 -0.086 -0.846 0.591 -0.901 0.530 RESID 67 (D): 0.680 -0.130 -0.052 -1.202 1.055 -0.317 RESID 68 (E): 6.328 -0.024 0.205 -0.317 0.601 1.014 RESID 69 (S): 0.303 0.054 -0.230 -0.257 0.306 0.090 RESID 70 (K): 1.874 0.119 -0.114 -0.981 -0.702 0.133 RESID 71 (K): 2.812 0.399 0.846 -0.573 1.801 -0.647 RESID 72 (R): 3.097 0.027 0.863 0.899 1.001 0.601 RESID 73 (K): 1.551 0.323 1.324 -0.517 1.179 0.001 RESID 74 (D): 4.978 -0.060 1.546 -2.081 -0.679 0.098 RESID 75 (N): 1.020 -0.067 1.736 1.424 -0.785 0.301 RESID 76 (E): -2.327 -0.170 -0.465 0.241 -0.018 -0.265 RESID 77 (G): -0.563 ----- -0.528 -0.593 ----- -0.356 RESID 78 (N): 2.110 0.212 0.274 -0.694 -0.141 0.559 RESID 79 (E): 2.066 -0.041 1.174 0.695 -1.024 0.305 RESID 80 (V): -2.599 -0.019 -0.907 -1.578 0.396 -0.517 RESID 81 (V): 5.873 0.589 ----- -1.944 0.885 0.458 RESID 82 (P): ----- 0.112 -0.117 -0.855 0.370 ----- RESID 83 (K): -3.142 0.187 ----- -1.321 -0.297 0.037 RESID 84 (P): ----- -0.196 1.053 0.070 0.066 ----- RESID 85 (Q): -0.470 -0.392 0.593 1.212 -0.745 -0.020 RESID 86 (R): -1.764 0.334 -0.525 0.379 0.539 -0.216 RESID 87 (H): -1.485 0.111 0.099 -0.921 2.380 -0.414 RESID 88 (M): 3.193 0.898 0.084 -0.014 1.479 0.741 RESID 89 (F): -1.016 -0.159 -0.206 0.677 2.465 -0.220 RESID 90 (S): -1.990 0.832 -0.837 -0.635 1.160 0.200 RESID 91 (F): -5.347 0.268 -0.978 -0.987 2.939 0.327 RESID 92 (N): -3.491 0.262 0.835 -0.761 0.854 0.013 RESID 93 (N): 1.048 0.082 0.365 -0.507 1.725 -0.545 RESID 94 (R): 3.894 -0.158 -0.821 0.301 0.012 0.366 RESID 95 (T): 0.728 -0.038 0.734 -0.263 -0.186 -0.139 RESID 96 (V): 0.427 0.078 -0.277 -0.318 1.006 -0.046 RESID 97 (M): 0.358 1.182 -0.293 1.295 1.215 -0.671 RESID 98 (D): -2.051 0.054 0.954 0.253 -1.328 0.628 RESID 99 (N): 3.111 -0.077 1.186 1.024 -0.762 0.188 RESID 100 (I): -0.710 -0.423 -0.544 -1.004 -2.425 -0.270 RESID 101 (K): 0.860 -0.192 -1.599 0.745 0.685 0.587 RESID 102 (M): 2.484 -0.181 1.131 -0.037 0.119 0.519 RESID 103 (T): 0.240 -0.117 -0.361 0.519 -0.231 -0.092 RESID 104 (L): -1.903 0.000 -1.360 -0.665 1.417 0.575 RESID 105 (Q): 1.759 -0.104 -0.295 0.726 0.291 0.979 RESID 106 (Q): 1.144 -0.031 0.331 0.065 -0.393 -0.533 RESID 107 (I): 2.365 -0.470 -0.546 1.448 0.844 0.336 RESID 108 (I): -3.543 2.333 0.833 0.896 1.771 0.202 RESID 109 (S): -1.116 0.327 -0.400 0.697 0.438 -0.450 RESID 110 (R): -1.507 -0.032 0.132 -0.066 -0.235 -0.613 RESID 111 (Y): -1.692 0.345 -0.125 0.931 -0.275 -0.857 RESID 112 (K): 2.027 0.167 -0.003 0.014 0.686 0.601 RESID 113 (D): 0.465 0.158 -0.562 -1.309 0.319 -0.309 RESID 114 (A): 2.552 0.000 0.186 1.011 -0.464 0.238 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 109 Average Difference: -0.134 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 118 Average Difference: -0.118 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 109 Average Difference: 0.014 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 113 Average Difference: 0.137 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 108 Average Difference: -0.459 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 109 Average Difference: -0.054 +/- 0.508 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 117.948 -4.893 RESID 2 (S): HA 4.418 4.418 4.461 -0.043 RESID 2 (S): C 174.994 174.994 175.060 -0.066 RESID 2 (S): CA 58.540 58.540 58.561 -0.021 RESID 2 (S): CB 63.748 63.748 63.372 0.376 RESID 2 (S): H 8.061 8.061 8.376 -0.315 RESID 3 (H): N 119.062 119.062 118.905 0.157 RESID 3 (H): HA 4.735 4.735 4.594 0.141 RESID 3 (H): C 173.417 173.417 173.914 -0.497 RESID 3 (H): CA 55.304 55.304 56.135 -0.831 RESID 3 (H): CB 29.547 29.547 30.102 -0.555 RESID 3 (H): H 8.410 8.410 8.269 0.141 RESID 4 (S): N 113.520 113.520 112.018 1.502 RESID 4 (S): HA 5.516 5.516 4.886 0.630 RESID 4 (S): C 173.602 173.602 172.737 0.865 RESID 4 (S): CA 57.005 57.005 57.263 -0.258 RESID 4 (S): CB 65.989 65.989 66.656 -0.667 RESID 4 (S): H 7.817 7.817 7.532 0.285 RESID 5 (G): N 106.959 106.959 106.371 0.588 RESID 5 (G): C 171.058 171.058 171.770 -0.712 RESID 5 (G): CA 45.471 45.471 45.175 0.296 RESID 5 (G): H 8.356 8.356 9.090 -0.734 RESID 6 (A): N 125.264 125.264 122.147 3.117 RESID 6 (A): HA 4.961 4.961 4.820 0.141 RESID 6 (A): C 176.831 176.831 175.198 1.633 RESID 6 (A): CA 52.745 52.745 50.717 2.028 RESID 6 (A): CB 19.380 19.380 21.586 -2.206 RESID 6 (A): H 8.641 8.641 8.570 0.071 RESID 7 (A): N 119.937 119.937 123.830 -3.893 RESID 7 (A): HA 4.655 4.655 4.323 0.332 RESID 7 (A): C 176.683 176.683 175.363 1.320 RESID 7 (A): CA 51.745 51.745 49.832 1.913 RESID 7 (A): CB 24.037 24.037 21.634 2.403 RESID 7 (A): H 8.370 8.370 8.323 0.047 RESID 8 (I): N 125.430 125.430 119.462 5.968 RESID 8 (I): HA 4.995 4.995 5.161 -0.166 RESID 8 (I): C 175.310 175.310 174.953 0.357 RESID 8 (I): CA 59.952 59.952 58.376 1.576 RESID 8 (I): CB 39.687 39.687 37.809 1.878 RESID 8 (I): H 9.349 9.349 8.296 1.053 RESID 9 (F): N 128.906 128.906 128.175 0.731 RESID 9 (F): HA 4.292 4.292 4.610 -0.318 RESID 9 (F): C 173.925 173.925 174.930 -1.005 RESID 9 (F): CA 56.271 56.271 54.016 2.255 RESID 9 (F): CB 39.567 39.567 39.098 0.469 RESID 9 (F): H 8.450 8.450 8.853 -0.403 RESID 10 (E): N 126.509 126.509 128.221 -1.712 RESID 10 (E): HA 3.204 3.204 3.894 -0.690 RESID 10 (E): C 175.157 175.157 175.328 -0.171 RESID 10 (E): CA 56.779 56.779 57.670 -0.891 RESID 10 (E): CB 26.449 26.449 27.690 -1.241 RESID 10 (E): H 8.749 8.749 9.255 -0.506 RESID 11 (K): N 105.729 105.729 111.870 -6.141 RESID 11 (K): HA 3.403 3.403 3.904 -0.501 RESID 11 (K): C 175.543 175.543 175.409 0.134 RESID 11 (K): CA 58.554 58.554 57.835 0.719 RESID 11 (K): CB 30.177 30.177 31.282 -1.105 RESID 11 (K): H 7.931 7.931 8.469 -0.538 RESID 12 (V): N 123.753 123.753 120.822 2.931 RESID 12 (V): HA 4.417 4.417 4.235 0.182 RESID 12 (V): C 175.120 175.120 175.131 -0.011 RESID 12 (V): CA 61.772 61.772 61.312 0.460 RESID 12 (V): CB 34.281 34.281 34.430 -0.149 RESID 12 (V): H 7.901 7.901 7.171 0.730 RESID 13 (S): N 121.941 121.941 120.464 1.477 RESID 13 (S): HA 4.627 4.627 5.201 -0.574 RESID 13 (S): C 175.339 175.339 173.851 1.488 RESID 13 (S): CA 59.813 59.813 57.724 2.088 RESID 13 (S): CB 63.763 63.763 64.175 -0.412 RESID 13 (S): H 8.876 8.876 8.648 0.228 RESID 14 (G): N 113.199 113.199 113.383 -0.184 RESID 14 (G): C 172.742 172.742 172.825 -0.083 RESID 14 (G): CA 46.520 46.520 44.621 1.899 RESID 14 (G): H 8.277 8.277 8.661 -0.384 RESID 15 (I): N 123.240 123.240 120.286 2.954 RESID 15 (I): HA 4.810 4.810 4.455 0.355 RESID 15 (I): C 175.370 175.370 173.968 1.402 RESID 15 (I): CA 59.320 59.320 59.276 0.044 RESID 15 (I): CB 41.606 41.606 41.528 0.078 RESID 15 (I): H 8.298 8.298 8.178 0.120 RESID 16 (I): N 127.865 127.865 125.804 2.061 RESID 16 (I): HA 5.000 5.000 4.457 0.543 RESID 16 (I): C 173.119 173.119 174.053 -0.934 RESID 16 (I): CA 59.755 59.755 59.715 0.040 RESID 16 (I): CB 41.868 41.868 40.692 1.176 RESID 16 (I): H 9.428 9.428 9.164 0.264 RESID 17 (A): N 127.742 127.742 129.976 -2.234 RESID 17 (A): HA 5.074 5.074 4.844 0.230 RESID 17 (A): C 176.203 176.203 175.907 0.296 RESID 17 (A): CA 51.391 51.391 51.203 0.188 RESID 17 (A): CB 22.190 22.190 21.474 0.716 RESID 17 (A): H 8.966 8.966 7.757 1.209 RESID 18 (I): N 122.269 122.269 125.057 -2.788 RESID 18 (I): HA 4.621 4.621 4.197 0.424 RESID 18 (I): C 174.306 174.306 175.445 -1.139 RESID 18 (I): CA 60.500 60.500 61.201 -0.701 RESID 18 (I): CB 39.147 39.147 38.998 0.149 RESID 18 (I): H 8.672 8.672 8.446 0.226 RESID 19 (N): N 127.575 127.575 126.414 1.161 RESID 19 (N): HA 5.062 5.062 4.760 0.302 RESID 19 (N): C 174.730 174.730 174.894 -0.164 RESID 19 (N): CA 51.729 51.729 52.312 -0.583 RESID 19 (N): CB 39.496 39.496 39.710 -0.214 RESID 19 (N): H 9.350 9.350 8.995 0.355 RESID 20 (E): N 121.547 121.547 123.815 -2.268 RESID 20 (E): HA 4.677 4.677 4.141 0.536 RESID 20 (E): C 176.091 176.091 175.798 0.293 RESID 20 (E): CA 55.802 55.802 57.649 -1.847 RESID 20 (E): CB 30.672 30.672 29.706 0.966 RESID 20 (E): H 9.037 9.037 8.130 0.907 RESID 21 (D): N 121.086 121.086 118.415 2.671 RESID 21 (D): HA 4.629 4.629 4.603 0.026 RESID 21 (D): C 175.651 175.651 176.646 -0.995 RESID 21 (D): CA 55.499 55.499 54.497 1.002 RESID 21 (D): CB 40.550 40.550 40.594 -0.044 RESID 21 (D): H 8.706 8.706 8.445 0.261 RESID 22 (V): N 113.108 113.108 118.172 -5.064 RESID 22 (V): HA 4.316 4.316 4.303 0.013 RESID 22 (V): C 173.407 173.407 175.080 -1.673 RESID 22 (V): CA 59.153 59.153 59.942 -0.789 RESID 22 (V): CB 34.029 34.029 33.307 0.722 RESID 22 (V): H 6.819 6.819 7.287 -0.468 RESID 23 (S): N 115.009 115.009 113.399 1.610 RESID 23 (S): HA 4.735 4.735 4.659 0.076 RESID 23 (S): CA 53.848 53.848 57.202 -3.354 RESID 23 (S): CB 64.810 64.810 62.689 2.121 RESID 23 (S): H 8.032 8.032 8.012 0.020 RESID 24 (P): HA 4.784 4.784 4.373 0.411 RESID 24 (P): C 174.825 174.825 176.088 -1.263 RESID 24 (P): CA 62.848 62.848 62.469 0.379 RESID 24 (P): CB 34.801 34.801 32.347 2.454 RESID 25 (A): N 120.477 120.477 122.035 -1.558 RESID 25 (A): HA 4.515 4.515 4.350 0.165 RESID 25 (A): C 175.878 175.878 176.561 -0.683 RESID 25 (A): CA 52.608 52.608 52.000 0.608 RESID 25 (A): CB 20.454 20.454 20.168 0.286 RESID 25 (A): H 8.013 8.013 8.237 -0.224 RESID 26 (E): N 115.417 115.417 114.489 0.928 RESID 26 (E): HA 5.071 5.071 5.141 -0.070 RESID 26 (E): C 174.599 174.599 174.897 -0.298 RESID 26 (E): CA 53.987 53.987 55.628 -1.641 RESID 26 (E): CB 34.265 34.265 32.611 1.654 RESID 26 (E): H 7.821 7.821 7.968 -0.147 RESID 27 (L): N 124.622 124.622 122.428 2.194 RESID 27 (L): HA 5.038 5.038 5.342 -0.304 RESID 27 (L): C 174.704 174.704 176.001 -1.297 RESID 27 (L): CA 53.757 53.757 53.517 0.240 RESID 27 (L): CB 45.646 45.646 44.207 1.439 RESID 27 (L): H 8.863 8.863 9.085 -0.222 RESID 28 (T): N 121.755 121.755 121.143 0.612 RESID 28 (T): HA 5.152 5.152 5.024 0.128 RESID 28 (T): C 172.573 172.573 173.529 -0.956 RESID 28 (T): CA 61.452 61.452 62.445 -0.993 RESID 28 (T): CB 71.480 71.480 69.415 2.065 RESID 28 (T): H 9.276 9.276 9.146 0.130 RESID 29 (W): N 128.764 128.764 131.685 -2.921 RESID 29 (W): HA 5.448 5.448 5.175 0.273 RESID 29 (W): C 173.881 173.881 174.581 -0.700 RESID 29 (W): CA 55.790 55.790 56.409 -0.619 RESID 29 (W): CB 32.330 32.330 31.377 0.953 RESID 29 (W): H 9.383 9.383 9.616 -0.233 RESID 30 (R): N 126.417 126.417 127.563 -1.146 RESID 30 (R): HA 4.807 4.807 4.872 -0.065 RESID 30 (R): C 174.712 174.712 175.414 -0.702 RESID 30 (R): CA 53.468 53.468 53.346 0.122 RESID 30 (R): CB 33.818 33.818 33.101 0.717 RESID 30 (R): H 7.579 7.579 9.049 -1.470 RESID 31 (S): N 118.415 118.415 118.673 -0.258 RESID 31 (S): HA 4.480 4.480 3.783 0.697 RESID 31 (S): C 176.360 176.360 175.302 1.058 RESID 31 (S): CA 58.070 58.070 60.041 -1.971 RESID 31 (S): CB 64.272 64.272 63.870 0.402 RESID 31 (S): H 8.078 8.078 8.585 -0.507 RESID 32 (T): N 119.175 119.175 116.756 2.419 RESID 32 (T): HA 3.847 3.847 4.142 -0.295 RESID 32 (T): C 175.602 175.602 175.174 0.428 RESID 32 (T): CA 66.265 66.265 64.967 1.298 RESID 32 (T): CB 68.557 68.557 68.855 -0.298 RESID 32 (T): H 8.520 8.520 8.437 0.083 RESID 33 (D): N 117.286 117.286 120.024 -2.738 RESID 33 (D): HA 4.617 4.617 4.597 0.020 RESID 33 (D): C 177.056 177.056 176.556 0.500 RESID 33 (D): CA 54.225 54.225 54.399 -0.174 RESID 33 (D): CB 40.878 40.878 41.695 -0.817 RESID 33 (D): H 8.223 8.223 8.347 -0.124 RESID 34 (G): N 109.197 109.197 107.453 1.744 RESID 34 (G): C 173.762 173.762 174.240 -0.478 RESID 34 (G): CA 45.399 45.399 45.189 0.210 RESID 34 (G): H 7.914 7.914 8.113 -0.199 RESID 35 (D): N 118.081 118.081 117.505 0.576 RESID 35 (D): HA 4.519 4.519 4.501 0.018 RESID 35 (D): C 175.366 175.366 176.607 -1.241 RESID 35 (D): CA 54.860 54.860 54.807 0.053 RESID 35 (D): CB 40.973 40.973 40.993 -0.020 RESID 35 (D): H 8.238 8.238 8.281 -0.043 RESID 36 (K): N 120.362 120.362 116.818 3.544 RESID 36 (K): HA 4.834 4.834 4.497 0.337 RESID 36 (K): C 174.568 174.568 173.566 1.002 RESID 36 (K): CA 55.536 55.536 55.384 0.152 RESID 36 (K): CB 35.779 35.779 35.578 0.201 RESID 36 (K): H 7.749 7.749 7.774 -0.025 RESID 37 (V): N 121.758 121.758 121.149 0.609 RESID 37 (V): HA 5.271 5.271 5.413 -0.142 RESID 37 (V): C 175.209 175.209 174.349 0.860 RESID 37 (V): CA 60.263 60.263 60.997 -0.734 RESID 37 (V): CB 35.983 35.983 34.886 1.097 RESID 37 (V): H 8.526 8.526 8.597 -0.071 RESID 38 (H): N 126.087 126.087 128.159 -2.072 RESID 38 (H): HA 5.021 5.021 5.117 -0.096 RESID 38 (H): C 173.116 173.116 174.642 -1.526 RESID 38 (H): CA 55.808 55.808 54.567 1.241 RESID 38 (H): CB 32.983 32.983 32.047 0.936 RESID 38 (H): H 9.633 9.633 9.921 -0.288 RESID 39 (T): N 124.455 124.455 120.481 3.974 RESID 39 (T): HA 5.155 5.155 5.011 0.144 RESID 39 (T): C 173.102 173.102 173.379 -0.277 RESID 39 (T): CA 61.637 61.637 62.096 -0.459 RESID 39 (T): CB 70.716 70.716 69.674 1.042 RESID 39 (T): H 8.415 8.415 8.683 -0.268 RESID 40 (V): N 126.066 126.066 125.842 0.224 RESID 40 (V): HA 3.953 3.953 4.271 -0.318 RESID 40 (V): C 174.693 174.693 173.981 0.712 RESID 40 (V): CA 60.348 60.348 59.846 0.502 RESID 40 (V): CB 34.274 34.274 35.735 -1.461 RESID 40 (V): H 9.387 9.387 9.258 0.129 RESID 41 (V): N 129.775 129.775 128.521 1.254 RESID 41 (V): HA 3.988 3.988 4.526 -0.538 RESID 41 (V): C 179.424 179.424 176.799 2.625 RESID 41 (V): CA 63.744 63.744 59.528 4.216 RESID 41 (V): CB 30.951 30.951 30.175 0.776 RESID 41 (V): H 9.021 9.021 8.674 0.347 RESID 42 (L): N 129.645 129.645 127.455 2.190 RESID 42 (L): HA 3.973 3.973 4.067 -0.094 RESID 42 (L): C 176.259 176.259 177.882 -1.623 RESID 42 (L): CA 58.643 58.643 57.761 0.882 RESID 42 (L): CB 40.828 40.828 41.182 -0.354 RESID 42 (L): H 9.147 9.147 8.538 0.609 RESID 43 (S): N 110.158 110.158 111.146 -0.988 RESID 43 (S): HA 4.310 4.310 4.109 0.201 RESID 43 (S): C 175.263 175.263 175.889 -0.626 RESID 43 (S): CA 59.620 59.620 60.489 -0.869 RESID 43 (S): CB 61.543 61.543 63.413 -1.870 RESID 43 (S): H 7.006 7.006 8.052 -1.046 RESID 44 (T): N 110.206 110.206 114.039 -3.833 RESID 44 (T): HA 4.504 4.504 4.186 0.318 RESID 44 (T): C 173.489 173.489 175.402 -1.913 RESID 44 (T): CA 62.024 62.024 63.750 -1.726 RESID 44 (T): CB 69.805 69.805 68.980 0.825 RESID 44 (T): H 7.571 7.571 7.688 -0.117 RESID 45 (I): N 120.322 120.322 123.651 -3.329 RESID 45 (I): HA 4.267 4.267 4.135 0.132 RESID 45 (I): C 174.103 174.103 176.185 -2.082 RESID 45 (I): CA 57.970 57.970 61.744 -3.774 RESID 45 (I): CB 36.560 36.560 35.981 0.579 RESID 45 (I): H 6.975 6.975 7.986 -1.011 RESID 46 (D): N 126.492 126.492 127.350 -0.858 RESID 46 (D): HA 4.711 4.711 4.360 0.351 RESID 46 (D): C 175.431 175.431 175.564 -0.133 RESID 46 (D): CA 54.833 54.833 56.697 -1.864 RESID 46 (D): CB 44.535 44.535 41.693 2.842 RESID 46 (D): H 9.262 9.262 8.767 0.495 RESID 47 (K): N 112.726 112.726 113.098 -0.372 RESID 47 (K): HA 4.707 4.707 4.468 0.239 RESID 47 (K): C 172.673 172.673 173.776 -1.103 RESID 47 (K): CA 54.821 54.821 55.583 -0.762 RESID 47 (K): CB 36.609 36.609 34.485 2.124 RESID 47 (K): H 7.572 7.572 7.456 0.116 RESID 48 (L): N 124.840 124.840 123.404 1.436 RESID 48 (L): HA 5.051 5.051 4.922 0.129 RESID 48 (L): C 173.965 173.965 175.892 -1.927 RESID 48 (L): CA 53.020 53.020 54.072 -1.052 RESID 48 (L): CB 45.564 45.564 43.517 2.047 RESID 48 (L): H 9.013 9.013 8.457 0.556 RESID 49 (Q): N 121.648 121.648 125.392 -3.744 RESID 49 (Q): HA 5.518 5.518 4.778 0.740 RESID 49 (Q): C 174.700 174.700 173.995 0.705 RESID 49 (Q): CA 53.599 53.599 54.177 -0.578 RESID 49 (Q): CB 34.026 34.026 32.762 1.264 RESID 49 (Q): H 9.260 9.260 9.410 -0.150 RESID 50 (A): N 122.020 122.020 123.913 -1.893 RESID 50 (A): HA 5.747 5.747 5.285 0.462 RESID 50 (A): C 177.167 177.167 176.388 0.779 RESID 50 (A): CA 50.592 50.592 51.128 -0.536 RESID 50 (A): CB 24.363 24.363 22.373 1.990 RESID 50 (A): H 9.286 9.286 8.360 0.926 RESID 51 (T): N 114.222 114.222 115.397 -1.175 RESID 51 (T): HA 4.735 4.735 4.590 0.145 RESID 51 (T): CA 59.228 59.228 60.643 -1.415 RESID 51 (T): CB 67.954 67.954 68.533 -0.579 RESID 51 (T): H 8.340 8.340 9.040 -0.700 RESID 52 (P): HA 4.570 4.570 4.536 0.034 RESID 52 (P): C 178.621 178.621 177.868 0.753 RESID 52 (P): CA 62.428 62.428 62.209 0.219 RESID 52 (P): CB 32.719 32.719 32.660 0.059 RESID 53 (A): N 126.566 126.566 123.163 3.403 RESID 53 (A): HA 4.055 4.055 4.018 0.037 RESID 53 (A): C 177.578 177.578 179.637 -2.059 RESID 53 (A): CA 54.820 54.820 54.897 -0.077 RESID 53 (A): CB 17.857 17.857 18.649 -0.792 RESID 53 (A): H 9.109 9.109 8.545 0.564 RESID 54 (S): N 107.184 107.184 110.961 -3.777 RESID 54 (S): HA 4.235 4.235 4.318 -0.083 RESID 54 (S): C 174.838 174.838 174.807 0.031 RESID 54 (S): CA 58.116 58.116 58.702 -0.586 RESID 54 (S): CB 63.021 63.021 63.192 -0.171 RESID 54 (S): H 7.595 7.595 7.991 -0.396 RESID 55 (S): N 117.098 117.098 118.222 -1.124 RESID 55 (S): HA 4.484 4.484 4.407 0.077 RESID 55 (S): C 174.833 174.833 174.819 0.014 RESID 55 (S): CA 57.510 57.510 59.410 -1.900 RESID 55 (S): CB 64.121 64.121 63.800 0.321 RESID 55 (S): H 7.613 7.613 7.948 -0.335 RESID 56 (E): N 125.258 125.258 125.018 0.240 RESID 56 (E): HA 4.129 4.129 4.101 0.028 RESID 56 (E): C 177.852 177.852 176.080 1.772 RESID 56 (E): CA 57.612 57.612 58.103 -0.492 RESID 56 (E): CB 29.424 29.424 29.753 -0.329 RESID 56 (E): H 8.849 8.849 8.787 0.062 RESID 57 (K): N 119.058 119.058 116.948 2.110 RESID 57 (K): HA 4.299 4.299 4.614 -0.315 RESID 57 (K): C 175.699 175.699 175.975 -0.276 RESID 57 (K): CA 55.645 55.645 54.434 1.211 RESID 57 (K): CB 33.270 33.270 31.654 1.616 RESID 57 (K): H 8.060 8.060 7.679 0.381 RESID 58 (M): N 123.967 123.967 120.584 3.383 RESID 58 (M): HA 4.345 4.345 4.397 -0.052 RESID 58 (M): C 174.213 174.213 175.388 -1.175 RESID 58 (M): CA 55.170 55.170 55.824 -0.654 RESID 58 (M): CB 35.330 35.330 32.540 2.790 RESID 58 (M): H 8.828 8.828 8.447 0.381 RESID 59 (M): N 120.929 120.929 121.391 -0.462 RESID 59 (M): HA 5.905 5.905 5.154 0.751 RESID 59 (M): C 174.521 174.521 174.188 0.333 RESID 59 (M): CA 55.038 55.038 55.545 -0.507 RESID 59 (M): CB 39.549 39.549 37.681 1.868 RESID 59 (M): H 8.528 8.528 9.379 -0.851 RESID 60 (L): N 117.623 117.623 122.166 -4.543 RESID 60 (L): HA 5.665 5.665 5.172 0.493 RESID 60 (L): C 175.763 175.763 175.188 0.575 RESID 60 (L): CA 53.185 53.185 53.840 -0.655 RESID 60 (L): CB 47.561 47.561 45.093 2.468 RESID 60 (L): H 9.052 9.052 9.636 -0.584 RESID 61 (R): N 120.407 120.407 121.839 -1.432 RESID 61 (R): HA 5.471 5.471 5.691 -0.220 RESID 61 (R): C 173.286 173.286 173.977 -0.691 RESID 61 (R): CA 54.931 54.931 54.305 0.626 RESID 61 (R): CB 35.335 35.335 35.468 -0.133 RESID 61 (R): H 9.180 9.180 9.548 -0.368 RESID 62 (L): N 126.471 126.471 125.298 1.173 RESID 62 (L): HA 5.198 5.198 5.155 0.043 RESID 62 (L): C 175.447 175.447 176.031 -0.584 RESID 62 (L): CA 54.408 54.408 54.310 0.098 RESID 62 (L): CB 43.433 43.433 44.972 -1.539 RESID 62 (L): H 9.203 9.203 8.933 0.270 RESID 63 (I): N 123.282 123.282 124.161 -0.879 RESID 63 (I): HA 4.697 4.697 4.521 0.176 RESID 63 (I): C 176.525 176.525 176.531 -0.006 RESID 63 (I): CA 59.676 59.676 59.556 0.120 RESID 63 (I): CB 38.705 38.705 37.657 1.048 RESID 63 (I): H 8.983 8.983 9.046 -0.063 RESID 64 (G): N 115.647 115.647 111.608 4.039 RESID 64 (G): C 172.300 172.300 173.568 -1.268 RESID 64 (G): CA 45.662 45.662 43.555 2.107 RESID 64 (G): H 9.372 9.372 8.335 1.037 RESID 65 (K): N 119.107 119.107 123.239 -4.132 RESID 65 (K): HA 4.306 4.306 4.318 -0.012 RESID 65 (K): C 177.404 177.404 176.016 1.388 RESID 65 (K): CA 56.501 56.501 57.318 -0.817 RESID 65 (K): CB 34.418 34.418 32.338 2.080 RESID 65 (K): H 8.289 8.289 7.967 0.322 RESID 66 (V): N 122.231 122.231 122.824 -0.593 RESID 66 (V): HA 4.079 4.079 4.188 -0.109 RESID 66 (V): C 175.253 175.253 176.028 -0.775 RESID 66 (V): CA 62.136 62.136 61.080 1.056 RESID 66 (V): CB 33.284 33.284 34.601 -1.317 RESID 66 (V): H 8.607 8.607 8.153 0.454 RESID 67 (D): N 125.538 125.538 124.999 0.539 RESID 67 (D): HA 4.699 4.699 4.881 -0.182 RESID 67 (D): C 176.601 176.601 176.903 -0.302 RESID 67 (D): CA 53.058 53.058 55.087 -2.029 RESID 67 (D): CB 40.872 40.872 40.868 0.004 RESID 67 (D): H 8.457 8.457 8.912 -0.455 RESID 68 (E): N 124.433 124.433 119.115 5.318 RESID 68 (E): HA 4.124 4.124 4.045 0.079 RESID 68 (E): C 177.344 177.344 177.334 0.010 RESID 68 (E): CA 57.635 57.635 58.556 -0.921 RESID 68 (E): CB 29.680 29.680 28.863 0.818 RESID 68 (E): H 8.712 8.712 8.388 0.324 RESID 69 (S): N 115.596 115.596 113.491 2.105 RESID 69 (S): HA 4.328 4.328 4.249 0.079 RESID 69 (S): C 175.180 175.180 175.421 -0.241 RESID 69 (S): CA 60.146 60.146 60.547 -0.401 RESID 69 (S): CB 63.383 63.383 63.042 0.341 RESID 69 (S): H 8.467 8.467 8.258 0.209 RESID 70 (K): N 121.738 121.738 119.502 2.236 RESID 70 (K): HA 4.406 4.406 4.267 0.139 RESID 70 (K): C 176.165 176.165 176.363 -0.198 RESID 70 (K): CA 55.410 55.410 56.541 -1.131 RESID 70 (K): CB 32.500 32.500 33.115 -0.615 RESID 70 (K): H 7.675 7.675 7.342 0.333 RESID 71 (K): N 121.087 121.087 117.674 3.413 RESID 71 (K): HA 4.408 4.408 4.146 0.262 RESID 71 (K): C 176.134 176.134 175.585 0.549 RESID 71 (K): CA 56.605 56.605 56.924 -0.319 RESID 71 (K): CB 33.283 33.283 31.742 1.540 RESID 71 (K): H 7.739 7.739 7.954 -0.215 RESID 72 (R): N 122.147 122.147 121.194 0.953 RESID 72 (R): HA 4.584 4.584 4.352 0.232 RESID 72 (R): C 175.217 175.217 175.920 -0.703 RESID 72 (R): CA 55.041 55.041 55.527 -0.486 RESID 72 (R): CB 32.354 32.354 32.284 0.070 RESID 72 (R): H 8.402 8.402 8.356 0.046 RESID 73 (K): N 121.242 121.242 118.976 2.266 RESID 73 (K): HA 4.899 4.899 4.746 0.153 RESID 73 (K): C 176.966 176.966 175.327 1.639 RESID 73 (K): CA 55.365 55.365 54.585 0.780 RESID 73 (K): CB 34.631 34.631 34.737 -0.106 RESID 73 (K): H 8.386 8.386 8.261 0.125 RESID 74 (D): N 122.007 122.007 118.653 3.354 RESID 74 (D): HA 4.651 4.651 4.900 -0.249 RESID 74 (D): C 177.401 177.401 176.365 1.036 RESID 74 (D): CA 52.840 52.840 52.657 0.183 RESID 74 (D): CB 41.008 41.008 43.279 -2.271 RESID 74 (D): H 8.559 8.559 8.217 0.342 RESID 75 (N): N 116.263 116.263 117.713 -1.450 RESID 75 (N): HA 4.535 4.535 4.537 -0.002 RESID 75 (N): C 175.944 175.944 175.497 0.447 RESID 75 (N): CA 54.877 54.877 54.859 0.018 RESID 75 (N): CB 38.110 38.110 38.777 -0.667 RESID 75 (N): H 8.414 8.414 8.350 0.064 RESID 76 (E): N 118.940 118.940 117.514 1.426 RESID 76 (E): HA 4.393 4.393 4.406 -0.013 RESID 76 (E): C 176.512 176.512 176.087 0.425 RESID 76 (E): CA 56.166 56.166 55.485 0.681 RESID 76 (E): CB 30.010 30.010 29.023 0.987 RESID 76 (E): H 8.133 8.133 7.976 0.157 RESID 77 (G): N 108.056 108.056 108.846 -0.790 RESID 77 (G): C 174.193 174.193 174.097 0.096 RESID 77 (G): CA 45.287 45.287 45.933 -0.646 RESID 77 (G): H 8.083 8.083 7.910 0.173 RESID 78 (N): N 119.896 119.896 117.594 2.302 RESID 78 (N): HA 4.742 4.742 4.590 0.152 RESID 78 (N): C 175.006 175.006 174.717 0.289 RESID 78 (N): CA 52.827 52.827 53.602 -0.775 RESID 78 (N): CB 38.996 38.996 39.521 -0.525 RESID 78 (N): H 8.537 8.537 8.123 0.414 RESID 79 (E): N 121.648 121.648 118.335 3.313 RESID 79 (E): HA 4.471 4.471 4.886 -0.415 RESID 79 (E): C 176.268 176.268 176.458 -0.190 RESID 79 (E): CA 56.610 56.610 55.531 1.079 RESID 79 (E): CB 30.307 30.307 32.034 -1.727 RESID 79 (E): H 8.674 8.674 8.553 0.121 RESID 80 (V): N 124.083 124.083 125.277 -1.194 RESID 80 (V): HA 4.248 4.248 4.054 0.194 RESID 80 (V): C 175.537 175.537 175.974 -0.437 RESID 80 (V): CA 61.465 61.465 63.509 -2.044 RESID 80 (V): CB 33.553 33.553 32.715 0.838 RESID 80 (V): H 8.554 8.554 8.996 -0.442 RESID 81 (V): N 126.640 126.640 119.557 7.083 RESID 81 (V): HA 4.427 4.427 3.816 0.611 RESID 81 (V): CA 59.605 59.605 61.555 -1.950 RESID 81 (V): CB 32.876 32.876 31.914 0.962 RESID 81 (V): H 8.390 8.390 8.129 0.261 RESID 82 (P): HA 4.427 4.427 4.350 0.077 RESID 82 (P): C 176.034 176.034 176.246 -0.212 RESID 82 (P): CA 62.710 62.710 63.452 -0.742 RESID 82 (P): CB 32.352 32.352 31.807 0.545 RESID 83 (K): N 121.719 121.719 123.896 -2.177 RESID 83 (K): HA 4.548 4.548 4.282 0.266 RESID 83 (K): CA 53.856 53.856 55.133 -1.277 RESID 83 (K): CB 32.330 32.330 31.667 0.663 RESID 83 (K): H 8.308 8.308 8.219 0.089 RESID 84 (P): HA 4.296 4.296 4.524 -0.228 RESID 84 (P): C 176.773 176.773 175.708 1.065 RESID 84 (P): CA 62.556 62.556 62.369 0.187 RESID 84 (P): CB 32.618 32.618 32.435 0.183 RESID 85 (Q): N 121.395 121.395 120.570 0.825 RESID 85 (Q): HA 4.141 4.141 4.561 -0.420 RESID 85 (Q): C 174.940 174.940 174.730 0.210 RESID 85 (Q): CA 56.062 56.062 54.620 1.442 RESID 85 (Q): CB 29.730 29.730 29.749 -0.019 RESID 85 (Q): H 8.464 8.464 8.512 -0.048 RESID 86 (R): N 121.035 121.035 123.261 -2.226 RESID 86 (R): HA 5.127 5.127 4.807 0.320 RESID 86 (R): C 175.052 175.052 175.691 -0.639 RESID 86 (R): CA 54.534 54.534 54.405 0.129 RESID 86 (R): CB 33.333 33.333 33.473 -0.140 RESID 86 (R): H 8.248 8.248 8.482 -0.234 RESID 87 (H): N 120.780 120.780 121.220 -0.440 RESID 87 (H): HA 4.682 4.682 4.456 0.226 RESID 87 (H): C 173.558 173.558 173.627 -0.069 RESID 87 (H): CA 54.192 54.192 54.755 -0.563 RESID 87 (H): CB 33.054 33.054 30.354 2.700 RESID 87 (H): H 8.659 8.659 8.998 -0.339 RESID 88 (M): N 126.780 126.780 123.621 3.159 RESID 88 (M): HA 5.283 5.283 4.323 0.960 RESID 88 (M): C 173.297 173.297 173.377 -0.080 RESID 88 (M): CA 54.835 54.835 54.549 0.286 RESID 88 (M): CB 35.794 35.794 33.330 2.464 RESID 88 (M): H 8.710 8.710 8.402 0.308 RESID 89 (F): N 122.543 122.543 124.942 -2.399 RESID 89 (F): HA 5.195 5.195 5.136 0.059 RESID 89 (F): C 174.410 174.410 174.820 -0.410 RESID 89 (F): CA 56.379 56.379 55.849 0.530 RESID 89 (F): CB 44.189 44.189 41.265 2.924 RESID 89 (F): H 8.969 8.969 9.268 -0.299 RESID 90 (S): N 116.192 116.192 118.903 -2.711 RESID 90 (S): HA 5.696 5.696 4.847 0.849 RESID 90 (S): C 173.030 173.030 173.744 -0.714 RESID 90 (S): CA 56.771 56.771 57.432 -0.661 RESID 90 (S): CB 64.961 64.961 63.972 0.989 RESID 90 (S): H 8.657 8.657 8.350 0.307 RESID 91 (F): N 120.710 120.710 125.937 -5.227 RESID 91 (F): HA 4.887 4.887 4.762 0.125 RESID 91 (F): C 174.442 174.442 175.467 -1.025 RESID 91 (F): CA 57.425 57.425 58.557 -1.132 RESID 91 (F): CB 43.392 43.392 40.900 2.493 RESID 91 (F): H 9.001 9.001 8.408 0.593 RESID 92 (N): N 115.967 115.967 117.878 -1.911 RESID 92 (N): HA 5.107 5.107 4.857 0.250 RESID 92 (N): C 174.835 174.835 174.017 0.818 RESID 92 (N): CA 52.251 52.251 52.894 -0.643 RESID 92 (N): CB 39.889 39.889 39.737 0.152 RESID 92 (N): H 9.093 9.093 9.018 0.075 RESID 93 (N): N 118.401 118.401 117.052 1.349 RESID 93 (N): HA 4.922 4.922 4.843 0.079 RESID 93 (N): C 174.524 174.524 174.472 0.052 RESID 93 (N): CA 53.013 53.013 53.277 -0.264 RESID 93 (N): CB 41.761 41.761 40.434 1.327 RESID 93 (N): H 7.252 7.252 7.902 -0.650 RESID 94 (R): N 129.175 129.175 125.081 4.094 RESID 94 (R): HA 3.865 3.865 3.907 -0.042 RESID 94 (R): C 176.797 176.797 177.153 -0.356 RESID 94 (R): CA 59.483 59.483 59.483 -0.000 RESID 94 (R): CB 30.129 30.129 30.312 -0.183 RESID 94 (R): H 9.309 9.309 8.863 0.446 RESID 95 (T): N 115.594 115.594 113.560 2.034 RESID 95 (T): HA 4.021 4.021 4.036 -0.015 RESID 95 (T): C 176.735 176.735 175.736 0.999 RESID 95 (T): CA 66.430 66.430 65.369 1.061 RESID 95 (T): CB 68.357 68.357 68.445 -0.088 RESID 95 (T): H 7.973 7.973 7.990 -0.017 RESID 96 (V): N 121.833 121.833 121.686 0.147 RESID 96 (V): HA 3.783 3.783 3.785 -0.002 RESID 96 (V): C 177.561 177.561 177.907 -0.346 RESID 96 (V): CA 66.125 66.125 65.668 0.457 RESID 96 (V): CB 32.201 32.201 31.006 1.195 RESID 96 (V): H 7.565 7.565 7.695 -0.130 RESID 97 (M): N 117.429 117.429 118.110 -0.681 RESID 97 (M): HA 4.551 4.551 3.356 1.195 RESID 97 (M): C 177.257 177.257 177.696 -0.439 RESID 97 (M): CA 59.753 59.753 58.545 1.208 RESID 97 (M): CB 32.515 32.515 31.413 1.102 RESID 97 (M): H 7.336 7.336 8.154 -0.818 RESID 98 (D): N 118.159 118.159 120.015 -1.856 RESID 98 (D): HA 4.315 4.315 4.286 0.029 RESID 98 (D): C 178.771 178.771 178.402 0.369 RESID 98 (D): CA 57.604 57.604 57.160 0.445 RESID 98 (D): CB 39.664 39.664 40.461 -0.796 RESID 98 (D): H 8.712 8.712 8.273 0.439 RESID 99 (N): N 120.354 120.354 117.459 2.895 RESID 99 (N): HA 4.480 4.480 4.562 -0.082 RESID 99 (N): C 178.232 178.232 177.527 0.705 RESID 99 (N): CA 56.300 56.300 55.168 1.132 RESID 99 (N): CB 38.448 38.448 38.837 -0.389 RESID 99 (N): H 8.084 8.084 7.594 0.490 RESID 100 (I): N 120.990 120.990 122.531 -1.541 RESID 100 (I): HA 3.637 3.637 3.932 -0.295 RESID 100 (I): C 177.463 177.463 177.789 -0.326 RESID 100 (I): CA 62.773 62.773 63.818 -1.045 RESID 100 (I): CB 35.467 35.467 37.344 -1.877 RESID 100 (I): H 8.017 8.017 8.466 -0.449 RESID 101 (K): N 120.814 120.814 119.940 0.874 RESID 101 (K): HA 3.635 3.635 3.853 -0.218 RESID 101 (K): C 177.365 177.365 179.029 -1.664 RESID 101 (K): CA 60.636 60.636 59.896 0.740 RESID 101 (K): CB 32.991 32.991 32.251 0.740 RESID 101 (K): H 8.944 8.944 8.387 0.557 RESID 102 (M): N 116.514 116.514 114.464 2.050 RESID 102 (M): HA 4.209 4.209 4.435 -0.226 RESID 102 (M): C 178.925 178.925 178.035 0.890 RESID 102 (M): CA 58.720 58.720 58.566 0.155 RESID 102 (M): CB 32.299 32.299 32.477 -0.178 RESID 102 (M): H 8.123 8.123 7.458 0.665 RESID 103 (T): N 118.583 118.583 118.119 0.464 RESID 103 (T): HA 3.882 3.882 4.124 -0.242 RESID 103 (T): C 176.474 176.474 176.974 -0.500 RESID 103 (T): CA 66.489 66.489 66.895 -0.406 RESID 103 (T): CB 67.864 67.864 69.060 -1.196 RESID 103 (T): H 7.768 7.768 7.584 0.184 RESID 104 (L): N 119.575 119.575 121.127 -1.552 RESID 104 (L): HA 3.882 3.882 3.886 -0.004 RESID 104 (L): C 177.935 177.935 178.988 -1.053 RESID 104 (L): CA 57.976 57.976 58.691 -0.716 RESID 104 (L): CB 42.322 42.322 41.472 0.850 RESID 104 (L): H 8.537 8.537 8.774 -0.237 RESID 105 (Q): N 119.463 119.463 117.847 1.616 RESID 105 (Q): HA 3.709 3.709 3.825 -0.116 RESID 105 (Q): C 178.507 178.507 178.451 0.056 RESID 105 (Q): CA 59.740 59.740 59.262 0.478 RESID 105 (Q): CB 28.639 28.639 28.385 0.254 RESID 105 (Q): H 8.736 8.736 7.671 1.065 RESID 106 (Q): N 118.984 118.984 117.662 1.322 RESID 106 (Q): HA 3.976 3.976 3.974 0.002 RESID 106 (Q): C 178.454 178.454 178.543 -0.089 RESID 106 (Q): CA 59.018 59.018 58.867 0.151 RESID 106 (Q): CB 28.452 28.452 28.726 -0.274 RESID 106 (Q): H 7.689 7.689 7.966 -0.277 RESID 107 (I): N 119.928 119.928 118.931 0.997 RESID 107 (I): HA 3.463 3.463 3.840 -0.377 RESID 107 (I): C 177.492 177.492 177.877 -0.385 RESID 107 (I): CA 65.442 65.442 64.057 1.385 RESID 107 (I): CB 39.495 39.495 38.288 1.208 RESID 107 (I): H 7.910 7.910 7.248 0.662 RESID 108 (I): N 117.958 117.958 121.753 -3.795 RESID 108 (I): HA 3.759 3.759 1.443 2.316 RESID 108 (I): C 178.625 178.625 177.739 0.886 RESID 108 (I): CA 65.579 65.579 64.671 0.908 RESID 108 (I): CB 38.252 38.252 36.629 1.623 RESID 108 (I): H 8.767 8.767 8.184 0.583 RESID 109 (S): N 113.450 113.450 114.345 -0.895 RESID 109 (S): HA 4.271 4.271 3.935 0.336 RESID 109 (S): C 175.966 175.966 176.100 -0.134 RESID 109 (S): CA 62.205 62.205 61.416 0.789 RESID 109 (S): CB 63.094 63.094 62.430 0.664 RESID 109 (S): H 7.797 7.797 8.386 -0.589 RESID 110 (R): N 120.739 120.739 121.860 -1.121 RESID 110 (R): HA 4.119 4.119 4.153 -0.034 RESID 110 (R): C 179.056 179.056 178.579 0.477 RESID 110 (R): CA 58.820 58.820 58.793 0.027 RESID 110 (R): CB 29.799 29.799 30.128 -0.329 RESID 110 (R): H 7.450 7.450 8.080 -0.630 RESID 111 (Y): N 117.972 117.972 119.902 -1.930 RESID 111 (Y): HA 4.706 4.706 4.338 0.368 RESID 111 (Y): C 177.853 177.853 178.076 -0.223 RESID 111 (Y): CA 58.613 58.613 58.299 0.314 RESID 111 (Y): CB 37.308 37.308 37.574 -0.266 RESID 111 (Y): H 7.558 7.558 8.432 -0.874 RESID 112 (K): N 120.615 120.615 118.302 2.313 RESID 112 (K): HA 4.381 4.381 4.184 0.197 RESID 112 (K): C 177.893 177.893 177.887 0.006 RESID 112 (K): CA 57.589 57.589 57.531 0.058 RESID 112 (K): CB 32.603 32.603 32.027 0.576 RESID 112 (K): H 8.080 8.080 7.481 0.599 RESID 113 (D): N 120.325 120.325 120.138 0.187 RESID 113 (D): HA 4.644 4.644 4.492 0.152 RESID 113 (D): C 176.950 176.950 177.283 -0.333 RESID 113 (D): CA 55.263 55.263 55.908 -0.645 RESID 113 (D): CB 40.891 40.891 40.870 0.021 RESID 113 (D): H 8.191 8.191 8.242 -0.051 RESID 114 (A): N 122.906 122.906 120.275 2.631 RESID 114 (A): HA 4.348 4.348 4.341 0.007 RESID 114 (A): C 178.055 178.055 177.925 0.130 RESID 114 (A): CA 53.174 53.174 52.065 1.109 RESID 114 (A): CB 19.100 19.100 19.572 -0.472 RESID 114 (A): H 7.900 7.900 7.751 0.149 N HA C CA CB H RESID 3 (H): 0.157 0.141 -0.497 -0.831 -0.555 0.141 RESID 4 (S): 1.502 0.630 0.865 -0.258 -0.667 0.285 RESID 5 (G): 0.588 ----- -0.712 0.296 ----- -0.734 RESID 6 (A): 3.117 0.141 1.633 2.028 -2.206 0.071 RESID 7 (A): -3.893 0.332 1.320 1.913 2.403 0.047 RESID 8 (I): 5.968 -0.166 0.357 1.576 1.878 1.053 RESID 9 (F): 0.731 -0.318 -1.005 2.255 0.469 -0.403 RESID 10 (E): -1.712 -0.690 -0.171 -0.891 -1.241 -0.506 RESID 11 (K): -6.141 -0.501 0.134 0.719 -1.105 -0.538 RESID 12 (V): 2.931 0.182 -0.011 0.460 -0.149 0.730 RESID 13 (S): 1.477 -0.574 1.488 2.088 -0.412 0.228 RESID 14 (G): -0.184 ----- -0.083 1.899 ----- -0.384 RESID 15 (I): 2.954 0.355 1.402 0.044 0.078 0.120 RESID 16 (I): 2.061 0.543 -0.934 0.040 1.176 0.264 RESID 17 (A): -2.234 0.230 0.296 0.188 0.716 1.209 RESID 18 (I): -2.788 0.424 -1.139 -0.701 0.149 0.226 RESID 19 (N): 1.161 0.302 -0.164 -0.583 -0.214 0.355 RESID 20 (E): -2.268 0.536 0.293 -1.847 0.966 0.907 RESID 21 (D): 2.671 0.026 -0.995 1.002 -0.044 0.261 RESID 22 (V): -5.064 0.013 -1.673 -0.789 0.722 -0.468 RESID 23 (S): 1.610 0.076 ----- -3.354 2.121 0.020 RESID 24 (P): ----- 0.411 -1.263 0.379 2.454 ----- RESID 25 (A): -1.558 0.165 -0.683 0.608 0.286 -0.224 RESID 26 (E): 0.928 -0.070 -0.298 -1.641 1.654 -0.147 RESID 27 (L): 2.194 -0.304 -1.297 0.240 1.439 -0.222 RESID 28 (T): 0.612 0.128 -0.956 -0.993 2.065 0.130 RESID 29 (W): -2.921 0.273 -0.700 -0.619 0.953 -0.233 RESID 30 (R): -1.146 -0.065 -0.702 0.122 0.717 -1.470 RESID 31 (S): -0.258 0.697 1.058 -1.971 0.402 -0.507 RESID 32 (T): 2.419 -0.295 0.428 1.298 -0.298 0.083 RESID 33 (D): -2.738 0.020 0.500 -0.174 -0.817 -0.124 RESID 34 (G): 1.744 ----- -0.478 0.210 ----- -0.199 RESID 35 (D): 0.576 0.018 -1.241 0.053 -0.020 -0.043 RESID 36 (K): 3.544 0.337 1.002 0.152 0.201 -0.025 RESID 37 (V): 0.609 -0.142 0.860 -0.734 1.097 -0.071 RESID 38 (H): -2.072 -0.096 -1.526 1.241 0.936 -0.288 RESID 39 (T): 3.974 0.144 -0.277 -0.459 1.042 -0.268 RESID 40 (V): 0.224 -0.318 0.712 0.502 -1.461 0.129 RESID 41 (V): 1.254 -0.538 2.625 4.216 0.776 0.347 RESID 42 (L): 2.190 -0.094 -1.623 0.882 -0.354 0.609 RESID 43 (S): -0.988 0.201 -0.626 -0.869 -1.870 -1.046 RESID 44 (T): -3.833 0.318 -1.913 -1.726 0.825 -0.117 RESID 45 (I): -3.329 0.132 -2.082 -3.774 0.579 -1.011 RESID 46 (D): -0.858 0.351 -0.133 -1.864 2.842 0.495 RESID 47 (K): -0.372 0.239 -1.103 -0.762 2.124 0.116 RESID 48 (L): 1.436 0.129 -1.927 -1.052 2.047 0.556 RESID 49 (Q): -3.744 0.740 0.705 -0.578 1.264 -0.150 RESID 50 (A): -1.893 0.462 0.779 -0.536 1.990 0.926 RESID 51 (T): -1.175 0.145 ----- -1.415 -0.579 -0.700 RESID 52 (P): ----- 0.034 0.753 0.219 0.059 ----- RESID 53 (A): 3.403 0.037 -2.059 -0.077 -0.792 0.564 RESID 54 (S): -3.777 -0.083 0.031 -0.586 -0.171 -0.396 RESID 55 (S): -1.124 0.077 0.014 -1.900 0.321 -0.335 RESID 56 (E): 0.240 0.028 1.772 -0.492 -0.329 0.062 RESID 57 (K): 2.110 -0.315 -0.276 1.211 1.616 0.381 RESID 58 (M): 3.383 -0.052 -1.175 -0.654 2.790 0.381 RESID 59 (M): -0.462 0.751 0.333 -0.507 1.868 -0.851 RESID 60 (L): -4.543 0.493 0.575 -0.655 2.468 -0.584 RESID 61 (R): -1.432 -0.220 -0.691 0.626 -0.133 -0.368 RESID 62 (L): 1.173 0.043 -0.584 0.098 -1.539 0.270 RESID 63 (I): -0.879 0.176 -0.006 0.120 1.048 -0.063 RESID 64 (G): 4.039 ----- -1.268 2.107 ----- 1.037 RESID 65 (K): -4.132 -0.012 1.388 -0.817 2.080 0.322 RESID 66 (V): -0.593 -0.109 -0.775 1.056 -1.317 0.454 RESID 67 (D): 0.539 -0.182 -0.302 -2.029 0.004 -0.455 RESID 68 (E): 5.318 0.079 0.010 -0.921 0.818 0.324 RESID 69 (S): 2.105 0.079 -0.241 -0.401 0.341 0.209 RESID 70 (K): 2.236 0.139 -0.198 -1.131 -0.615 0.333 RESID 71 (K): 3.413 0.262 0.549 -0.319 1.540 -0.215 RESID 72 (R): 0.953 0.232 -0.703 -0.486 0.070 0.046 RESID 73 (K): 2.266 0.153 1.639 0.780 -0.106 0.125 RESID 74 (D): 3.354 -0.249 1.036 0.183 -2.271 0.342 RESID 75 (N): -1.450 -0.002 0.447 0.018 -0.667 0.064 RESID 76 (E): 1.426 -0.013 0.425 0.681 0.987 0.157 RESID 77 (G): -0.790 ----- 0.096 -0.646 ----- 0.173 RESID 78 (N): 2.302 0.152 0.289 -0.775 -0.525 0.414 RESID 79 (E): 3.313 -0.415 -0.190 1.079 -1.727 0.121 RESID 80 (V): -1.194 0.194 -0.437 -2.044 0.838 -0.442 RESID 81 (V): 7.083 0.611 ----- -1.950 0.962 0.261 RESID 82 (P): ----- 0.077 -0.212 -0.742 0.545 ----- RESID 83 (K): -2.177 0.266 ----- -1.277 0.663 0.089 RESID 84 (P): ----- -0.228 1.065 0.187 0.183 ----- RESID 85 (Q): 0.825 -0.420 0.210 1.442 -0.019 -0.048 RESID 86 (R): -2.226 0.320 -0.639 0.129 -0.140 -0.234 RESID 87 (H): -0.440 0.226 -0.069 -0.563 2.700 -0.339 RESID 88 (M): 3.159 0.960 -0.080 0.286 2.464 0.308 RESID 89 (F): -2.399 0.059 -0.410 0.530 2.924 -0.299 RESID 90 (S): -2.711 0.849 -0.714 -0.661 0.989 0.307 RESID 91 (F): -5.227 0.125 -1.025 -1.132 2.493 0.593 RESID 92 (N): -1.911 0.250 0.818 -0.643 0.152 0.075 RESID 93 (N): 1.349 0.079 0.052 -0.264 1.327 -0.650 RESID 94 (R): 4.094 -0.042 -0.356 -0.000 -0.183 0.446 RESID 95 (T): 2.034 -0.015 0.999 1.061 -0.088 -0.017 RESID 96 (V): 0.147 -0.002 -0.346 0.457 1.195 -0.130 RESID 97 (M): -0.681 1.195 -0.439 1.208 1.102 -0.818 RESID 98 (D): -1.856 0.029 0.369 0.445 -0.796 0.439 RESID 99 (N): 2.895 -0.082 0.705 1.132 -0.389 0.490 RESID 100 (I): -1.541 -0.295 -0.326 -1.045 -1.877 -0.449 RESID 101 (K): 0.874 -0.218 -1.664 0.740 0.740 0.557 RESID 102 (M): 2.050 -0.226 0.890 0.155 -0.178 0.665 RESID 103 (T): 0.464 -0.242 -0.500 -0.406 -1.196 0.184 RESID 104 (L): -1.552 -0.004 -1.053 -0.716 0.850 -0.237 RESID 105 (Q): 1.616 -0.116 0.056 0.478 0.254 1.065 RESID 106 (Q): 1.322 0.002 -0.089 0.151 -0.274 -0.277 RESID 107 (I): 0.997 -0.377 -0.385 1.385 1.208 0.662 RESID 108 (I): -3.795 2.316 0.886 0.908 1.623 0.583 RESID 109 (S): -0.895 0.336 -0.134 0.789 0.664 -0.589 RESID 110 (R): -1.121 -0.034 0.477 0.027 -0.329 -0.630 RESID 111 (Y): -1.930 0.368 -0.223 0.314 -0.266 -0.874 RESID 112 (K): 2.313 0.197 0.006 0.058 0.576 0.599 RESID 113 (D): 0.187 0.152 -0.333 -0.645 0.021 -0.051 RESID 114 (A): 2.631 0.007 0.130 1.109 -0.472 0.149 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 109 Average Difference: -0.159 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 118 Average Difference: -0.101 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 109 Average Difference: 0.107 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 113 Average Difference: 0.065 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 108 Average Difference: -0.452 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 109 Average Difference: -0.028 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.744 -1.689 RESID 2 (S): HA 4.418 4.418 4.459 -0.041 RESID 2 (S): C 174.994 174.994 174.930 0.064 RESID 2 (S): CA 58.540 58.540 58.361 0.179 RESID 2 (S): CB 63.748 63.748 64.021 -0.273 RESID 2 (S): H 8.061 8.061 8.195 -0.134 RESID 3 (H): N 119.062 119.062 116.895 2.167 RESID 3 (H): HA 4.735 4.735 4.496 0.239 RESID 3 (H): C 173.417 173.417 174.134 -0.717 RESID 3 (H): CA 55.304 55.304 56.404 -1.100 RESID 3 (H): CB 29.547 29.547 29.463 0.084 RESID 3 (H): H 8.410 8.410 8.260 0.150 RESID 4 (S): N 113.520 113.520 112.007 1.513 RESID 4 (S): HA 5.516 5.516 5.011 0.505 RESID 4 (S): C 173.602 173.602 172.779 0.823 RESID 4 (S): CA 57.005 57.005 57.356 -0.351 RESID 4 (S): CB 65.989 65.989 66.787 -0.798 RESID 4 (S): H 7.817 7.817 7.550 0.267 RESID 5 (G): N 106.959 106.959 106.237 0.722 RESID 5 (G): C 171.058 171.058 171.925 -0.867 RESID 5 (G): CA 45.471 45.471 45.668 -0.197 RESID 5 (G): H 8.356 8.356 8.758 -0.403 RESID 6 (A): N 125.264 125.264 124.310 0.954 RESID 6 (A): HA 4.961 4.961 4.604 0.357 RESID 6 (A): C 176.831 176.831 175.408 1.423 RESID 6 (A): CA 52.745 52.745 51.628 1.117 RESID 6 (A): CB 19.380 19.380 20.201 -0.821 RESID 6 (A): H 8.641 8.641 8.455 0.186 RESID 7 (A): N 119.937 119.937 122.458 -2.521 RESID 7 (A): HA 4.655 4.655 4.770 -0.115 RESID 7 (A): C 176.683 176.683 175.524 1.159 RESID 7 (A): CA 51.745 51.745 50.813 0.932 RESID 7 (A): CB 24.037 24.037 22.454 1.583 RESID 7 (A): H 8.370 8.370 8.752 -0.382 RESID 8 (I): N 125.430 125.430 119.563 5.867 RESID 8 (I): HA 4.995 4.995 5.282 -0.287 RESID 8 (I): C 175.310 175.310 174.705 0.605 RESID 8 (I): CA 59.952 59.952 58.472 1.480 RESID 8 (I): CB 39.687 39.687 38.349 1.338 RESID 8 (I): H 9.349 9.349 8.326 1.023 RESID 9 (F): N 128.906 128.906 127.496 1.410 RESID 9 (F): HA 4.292 4.292 4.490 -0.198 RESID 9 (F): C 173.925 173.925 174.580 -0.655 RESID 9 (F): CA 56.271 56.271 55.213 1.058 RESID 9 (F): CB 39.567 39.567 39.814 -0.247 RESID 9 (F): H 8.450 8.450 8.880 -0.430 RESID 10 (E): N 126.509 126.509 127.296 -0.787 RESID 10 (E): HA 3.204 3.204 3.772 -0.568 RESID 10 (E): C 175.157 175.157 175.728 -0.571 RESID 10 (E): CA 56.779 56.779 57.238 -0.459 RESID 10 (E): CB 26.449 26.449 27.807 -1.358 RESID 10 (E): H 8.749 8.749 8.805 -0.056 RESID 11 (K): N 105.729 105.729 111.382 -5.653 RESID 11 (K): HA 3.403 3.403 3.964 -0.561 RESID 11 (K): C 175.543 175.543 175.300 0.243 RESID 11 (K): CA 58.554 58.554 57.473 1.081 RESID 11 (K): CB 30.177 30.177 31.426 -1.249 RESID 11 (K): H 7.931 7.931 8.529 -0.598 RESID 12 (V): N 123.753 123.753 121.283 2.470 RESID 12 (V): HA 4.417 4.417 4.290 0.127 RESID 12 (V): C 175.120 175.120 175.415 -0.295 RESID 12 (V): CA 61.772 61.772 61.076 0.696 RESID 12 (V): CB 34.281 34.281 34.117 0.164 RESID 12 (V): H 7.901 7.901 7.292 0.609 RESID 13 (S): N 121.941 121.941 121.335 0.606 RESID 13 (S): HA 4.627 4.627 4.866 -0.239 RESID 13 (S): C 175.339 175.339 174.013 1.326 RESID 13 (S): CA 59.813 59.813 58.514 1.299 RESID 13 (S): CB 63.763 63.763 63.624 0.139 RESID 13 (S): H 8.876 8.876 8.812 0.064 RESID 14 (G): N 113.199 113.199 112.943 0.256 RESID 14 (G): C 172.742 172.742 172.098 0.644 RESID 14 (G): CA 46.520 46.520 43.935 2.585 RESID 14 (G): H 8.277 8.277 9.477 -1.200 RESID 15 (I): N 123.240 123.240 119.405 3.835 RESID 15 (I): HA 4.810 4.810 4.446 0.364 RESID 15 (I): C 175.370 175.370 174.126 1.244 RESID 15 (I): CA 59.320 59.320 58.620 0.700 RESID 15 (I): CB 41.606 41.606 38.968 2.638 RESID 15 (I): H 8.298 8.298 8.716 -0.418 RESID 16 (I): N 127.865 127.865 127.018 0.847 RESID 16 (I): HA 5.000 5.000 4.520 0.480 RESID 16 (I): C 173.119 173.119 174.108 -0.989 RESID 16 (I): CA 59.755 59.755 59.827 -0.072 RESID 16 (I): CB 41.868 41.868 40.732 1.136 RESID 16 (I): H 9.428 9.428 8.978 0.450 RESID 17 (A): N 127.742 127.742 130.061 -2.319 RESID 17 (A): HA 5.074 5.074 4.928 0.146 RESID 17 (A): C 176.203 176.203 176.124 0.079 RESID 17 (A): CA 51.391 51.391 51.049 0.342 RESID 17 (A): CB 22.190 22.190 21.647 0.543 RESID 17 (A): H 8.966 8.966 8.088 0.878 RESID 18 (I): N 122.269 122.269 124.064 -1.795 RESID 18 (I): HA 4.621 4.621 4.236 0.385 RESID 18 (I): C 174.306 174.306 175.699 -1.393 RESID 18 (I): CA 60.500 60.500 61.210 -0.710 RESID 18 (I): CB 39.147 39.147 38.989 0.158 RESID 18 (I): H 8.672 8.672 8.583 0.089 RESID 19 (N): N 127.575 127.575 124.538 3.037 RESID 19 (N): HA 5.062 5.062 4.846 0.216 RESID 19 (N): C 174.730 174.730 174.772 -0.042 RESID 19 (N): CA 51.729 51.729 52.211 -0.482 RESID 19 (N): CB 39.496 39.496 39.745 -0.249 RESID 19 (N): H 9.350 9.350 8.833 0.517 RESID 20 (E): N 121.547 121.547 123.088 -1.541 RESID 20 (E): HA 4.677 4.677 4.151 0.526 RESID 20 (E): C 176.091 176.091 176.048 0.043 RESID 20 (E): CA 55.802 55.802 57.966 -2.164 RESID 20 (E): CB 30.672 30.672 29.776 0.896 RESID 20 (E): H 9.037 9.037 8.396 0.641 RESID 21 (D): N 121.086 121.086 117.729 3.357 RESID 21 (D): HA 4.629 4.629 4.574 0.055 RESID 21 (D): C 175.651 175.651 175.904 -0.253 RESID 21 (D): CA 55.499 55.499 55.095 0.404 RESID 21 (D): CB 40.550 40.550 40.671 -0.121 RESID 21 (D): H 8.706 8.706 8.233 0.473 RESID 22 (V): N 113.108 113.108 115.786 -2.678 RESID 22 (V): HA 4.316 4.316 4.347 -0.031 RESID 22 (V): C 173.407 173.407 174.810 -1.403 RESID 22 (V): CA 59.153 59.153 59.803 -0.650 RESID 22 (V): CB 34.029 34.029 33.455 0.574 RESID 22 (V): H 6.819 6.819 7.213 -0.394 RESID 23 (S): N 115.009 115.009 114.441 0.568 RESID 23 (S): HA 4.735 4.735 4.594 0.141 RESID 23 (S): CA 53.848 53.848 57.199 -3.350 RESID 23 (S): CB 64.810 64.810 64.006 0.804 RESID 23 (S): H 8.032 8.032 8.297 -0.265 RESID 24 (P): HA 4.784 4.784 4.447 0.337 RESID 24 (P): C 174.825 174.825 175.765 -0.940 RESID 24 (P): CA 62.848 62.848 62.244 0.604 RESID 24 (P): CB 34.801 34.801 31.774 3.027 RESID 25 (A): N 120.477 120.477 122.104 -1.627 RESID 25 (A): HA 4.515 4.515 4.326 0.189 RESID 25 (A): C 175.878 175.878 176.888 -1.010 RESID 25 (A): CA 52.608 52.608 52.342 0.266 RESID 25 (A): CB 20.454 20.454 20.147 0.307 RESID 25 (A): H 8.013 8.013 8.258 -0.245 RESID 26 (E): N 115.417 115.417 114.703 0.714 RESID 26 (E): HA 5.071 5.071 5.160 -0.089 RESID 26 (E): C 174.599 174.599 174.779 -0.180 RESID 26 (E): CA 53.987 53.987 54.931 -0.944 RESID 26 (E): CB 34.265 34.265 33.200 1.065 RESID 26 (E): H 7.821 7.821 8.007 -0.186 RESID 27 (L): N 124.622 124.622 122.437 2.185 RESID 27 (L): HA 5.038 5.038 5.267 -0.229 RESID 27 (L): C 174.704 174.704 175.639 -0.935 RESID 27 (L): CA 53.757 53.757 53.542 0.215 RESID 27 (L): CB 45.646 45.646 44.029 1.617 RESID 27 (L): H 8.863 8.863 9.066 -0.203 RESID 28 (T): N 121.755 121.755 122.243 -0.488 RESID 28 (T): HA 5.152 5.152 5.022 0.130 RESID 28 (T): C 172.573 172.573 173.416 -0.843 RESID 28 (T): CA 61.452 61.452 62.465 -1.013 RESID 28 (T): CB 71.480 71.480 69.767 1.713 RESID 28 (T): H 9.276 9.276 9.094 0.182 RESID 29 (W): N 128.764 128.764 131.169 -2.405 RESID 29 (W): HA 5.448 5.448 5.027 0.421 RESID 29 (W): C 173.881 173.881 174.409 -0.528 RESID 29 (W): CA 55.790 55.790 56.224 -0.434 RESID 29 (W): CB 32.330 32.330 30.998 1.332 RESID 29 (W): H 9.383 9.383 9.573 -0.190 RESID 30 (R): N 126.417 126.417 130.036 -3.619 RESID 30 (R): HA 4.807 4.807 4.566 0.241 RESID 30 (R): C 174.712 174.712 175.321 -0.609 RESID 30 (R): CA 53.468 53.468 53.759 -0.291 RESID 30 (R): CB 33.818 33.818 33.533 0.285 RESID 30 (R): H 7.579 7.579 9.194 -1.615 RESID 31 (S): N 118.415 118.415 122.168 -3.753 RESID 31 (S): HA 4.480 4.480 3.645 0.835 RESID 31 (S): C 176.360 176.360 174.999 1.361 RESID 31 (S): CA 58.070 58.070 60.423 -2.353 RESID 31 (S): CB 64.272 64.272 63.643 0.629 RESID 31 (S): H 8.078 8.078 8.682 -0.604 RESID 32 (T): N 119.175 119.175 118.333 0.842 RESID 32 (T): HA 3.847 3.847 4.133 -0.286 RESID 32 (T): C 175.602 175.602 175.485 0.117 RESID 32 (T): CA 66.265 66.265 65.875 0.390 RESID 32 (T): CB 68.557 68.557 69.131 -0.574 RESID 32 (T): H 8.520 8.520 8.687 -0.167 RESID 33 (D): N 117.286 117.286 120.100 -2.814 RESID 33 (D): HA 4.617 4.617 4.670 -0.053 RESID 33 (D): C 177.056 177.056 176.417 0.639 RESID 33 (D): CA 54.225 54.225 54.663 -0.438 RESID 33 (D): CB 40.878 40.878 41.093 -0.215 RESID 33 (D): H 8.223 8.223 8.410 -0.187 RESID 34 (G): N 109.197 109.197 106.019 3.178 RESID 34 (G): C 173.762 173.762 174.616 -0.854 RESID 34 (G): CA 45.399 45.399 45.265 0.134 RESID 34 (G): H 7.914 7.914 8.355 -0.441 RESID 35 (D): N 118.081 118.081 119.169 -1.088 RESID 35 (D): HA 4.519 4.519 4.662 -0.143 RESID 35 (D): C 175.366 175.366 175.942 -0.576 RESID 35 (D): CA 54.860 54.860 55.216 -0.356 RESID 35 (D): CB 40.973 40.973 41.381 -0.408 RESID 35 (D): H 8.238 8.238 8.394 -0.156 RESID 36 (K): N 120.362 120.362 115.879 4.483 RESID 36 (K): HA 4.834 4.834 4.395 0.439 RESID 36 (K): C 174.568 174.568 173.722 0.846 RESID 36 (K): CA 55.536 55.536 55.570 -0.034 RESID 36 (K): CB 35.779 35.779 34.889 0.890 RESID 36 (K): H 7.749 7.749 7.717 0.032 RESID 37 (V): N 121.758 121.758 118.858 2.900 RESID 37 (V): HA 5.271 5.271 5.228 0.043 RESID 37 (V): C 175.209 175.209 173.990 1.219 RESID 37 (V): CA 60.263 60.263 60.089 0.174 RESID 37 (V): CB 35.983 35.983 34.898 1.085 RESID 37 (V): H 8.526 8.526 8.281 0.245 RESID 38 (H): N 126.087 126.087 124.205 1.882 RESID 38 (H): HA 5.021 5.021 4.969 0.052 RESID 38 (H): C 173.116 173.116 174.041 -0.925 RESID 38 (H): CA 55.808 55.808 54.914 0.894 RESID 38 (H): CB 32.983 32.983 32.856 0.127 RESID 38 (H): H 9.633 9.633 9.481 0.152 RESID 39 (T): N 124.455 124.455 121.019 3.436 RESID 39 (T): HA 5.155 5.155 4.984 0.171 RESID 39 (T): C 173.102 173.102 173.299 -0.197 RESID 39 (T): CA 61.637 61.637 62.157 -0.520 RESID 39 (T): CB 70.716 70.716 69.637 1.079 RESID 39 (T): H 8.415 8.415 8.600 -0.185 RESID 40 (V): N 126.066 126.066 125.832 0.234 RESID 40 (V): HA 3.953 3.953 4.239 -0.286 RESID 40 (V): C 174.693 174.693 174.009 0.684 RESID 40 (V): CA 60.348 60.348 60.005 0.343 RESID 40 (V): CB 34.274 34.274 35.850 -1.576 RESID 40 (V): H 9.387 9.387 9.234 0.153 RESID 41 (V): N 129.775 129.775 128.748 1.027 RESID 41 (V): HA 3.988 3.988 4.491 -0.503 RESID 41 (V): C 179.424 179.424 176.605 2.819 RESID 41 (V): CA 63.744 63.744 60.974 2.770 RESID 41 (V): CB 30.951 30.951 31.390 -0.439 RESID 41 (V): H 9.021 9.021 8.681 0.340 RESID 42 (L): N 129.645 129.645 128.203 1.442 RESID 42 (L): HA 3.973 3.973 4.107 -0.134 RESID 42 (L): C 176.259 176.259 177.957 -1.698 RESID 42 (L): CA 58.643 58.643 57.401 1.242 RESID 42 (L): CB 40.828 40.828 41.422 -0.594 RESID 42 (L): H 9.147 9.147 8.661 0.486 RESID 43 (S): N 110.158 110.158 111.721 -1.563 RESID 43 (S): HA 4.310 4.310 4.186 0.124 RESID 43 (S): C 175.263 175.263 175.809 -0.546 RESID 43 (S): CA 59.620 59.620 60.495 -0.875 RESID 43 (S): CB 61.543 61.543 63.695 -2.152 RESID 43 (S): H 7.006 7.006 8.124 -1.118 RESID 44 (T): N 110.206 110.206 113.530 -3.324 RESID 44 (T): HA 4.504 4.504 4.208 0.296 RESID 44 (T): C 173.489 173.489 175.864 -2.375 RESID 44 (T): CA 62.024 62.024 63.894 -1.870 RESID 44 (T): CB 69.805 69.805 68.999 0.806 RESID 44 (T): H 7.571 7.571 7.607 -0.036 RESID 45 (I): N 120.322 120.322 123.250 -2.928 RESID 45 (I): HA 4.267 4.267 4.190 0.077 RESID 45 (I): C 174.103 174.103 176.307 -2.204 RESID 45 (I): CA 57.970 57.970 61.553 -3.583 RESID 45 (I): CB 36.560 36.560 36.132 0.429 RESID 45 (I): H 6.975 6.975 7.997 -1.022 RESID 46 (D): N 126.492 126.492 127.853 -1.361 RESID 46 (D): HA 4.711 4.711 4.378 0.333 RESID 46 (D): C 175.431 175.431 175.555 -0.124 RESID 46 (D): CA 54.833 54.833 56.361 -1.528 RESID 46 (D): CB 44.535 44.535 41.826 2.709 RESID 46 (D): H 9.262 9.262 8.902 0.360 RESID 47 (K): N 112.726 112.726 113.644 -0.918 RESID 47 (K): HA 4.707 4.707 4.455 0.252 RESID 47 (K): C 172.673 172.673 173.881 -1.208 RESID 47 (K): CA 54.821 54.821 55.558 -0.737 RESID 47 (K): CB 36.609 36.609 34.377 2.232 RESID 47 (K): H 7.572 7.572 7.388 0.184 RESID 48 (L): N 124.840 124.840 123.079 1.761 RESID 48 (L): HA 5.051 5.051 4.960 0.091 RESID 48 (L): C 173.965 173.965 175.717 -1.752 RESID 48 (L): CA 53.020 53.020 54.173 -1.153 RESID 48 (L): CB 45.564 45.564 43.035 2.529 RESID 48 (L): H 9.013 9.013 8.443 0.570 RESID 49 (Q): N 121.648 121.648 126.378 -4.730 RESID 49 (Q): HA 5.518 5.518 4.718 0.800 RESID 49 (Q): C 174.700 174.700 173.849 0.851 RESID 49 (Q): CA 53.599 53.599 54.208 -0.609 RESID 49 (Q): CB 34.026 34.026 33.107 0.919 RESID 49 (Q): H 9.260 9.260 9.366 -0.106 RESID 50 (A): N 122.020 122.020 124.733 -2.713 RESID 50 (A): HA 5.747 5.747 5.105 0.642 RESID 50 (A): C 177.167 177.167 176.167 1.000 RESID 50 (A): CA 50.592 50.592 51.035 -0.443 RESID 50 (A): CB 24.363 24.363 22.331 2.033 RESID 50 (A): H 9.286 9.286 8.356 0.930 RESID 51 (T): N 114.222 114.222 115.579 -1.357 RESID 51 (T): HA 4.735 4.735 4.523 0.212 RESID 51 (T): CA 59.228 59.228 60.372 -1.144 RESID 51 (T): CB 67.954 67.954 68.538 -0.584 RESID 51 (T): H 8.340 8.340 8.732 -0.392 RESID 52 (P): HA 4.570 4.570 4.453 0.117 RESID 52 (P): C 178.621 178.621 177.359 1.262 RESID 52 (P): CA 62.428 62.428 62.096 0.332 RESID 52 (P): CB 32.719 32.719 32.170 0.549 RESID 53 (A): N 126.566 126.566 123.178 3.388 RESID 53 (A): HA 4.055 4.055 4.085 -0.030 RESID 53 (A): C 177.578 177.578 179.476 -1.898 RESID 53 (A): CA 54.820 54.820 54.777 0.043 RESID 53 (A): CB 17.857 17.857 18.536 -0.679 RESID 53 (A): H 9.109 9.109 8.550 0.559 RESID 54 (S): N 107.184 107.184 110.712 -3.528 RESID 54 (S): HA 4.235 4.235 4.482 -0.247 RESID 54 (S): C 174.838 174.838 174.074 0.764 RESID 54 (S): CA 58.116 58.116 56.932 1.184 RESID 54 (S): CB 63.021 63.021 62.831 0.190 RESID 54 (S): H 7.595 7.595 8.114 -0.519 RESID 55 (S): N 117.098 117.098 116.833 0.265 RESID 55 (S): HA 4.484 4.484 4.406 0.078 RESID 55 (S): C 174.833 174.833 174.686 0.147 RESID 55 (S): CA 57.510 57.510 58.385 -0.875 RESID 55 (S): CB 64.121 64.121 63.945 0.176 RESID 55 (S): H 7.613 7.613 7.713 -0.100 RESID 56 (E): N 125.258 125.258 127.385 -2.127 RESID 56 (E): HA 4.129 4.129 4.131 -0.002 RESID 56 (E): C 177.852 177.852 176.119 1.733 RESID 56 (E): CA 57.612 57.612 58.016 -0.404 RESID 56 (E): CB 29.424 29.424 29.736 -0.312 RESID 56 (E): H 8.849 8.849 8.849 -0.000 RESID 57 (K): N 119.058 119.058 118.543 0.515 RESID 57 (K): HA 4.299 4.299 4.564 -0.265 RESID 57 (K): C 175.699 175.699 175.902 -0.203 RESID 57 (K): CA 55.645 55.645 55.150 0.495 RESID 57 (K): CB 33.270 33.270 32.626 0.644 RESID 57 (K): H 8.060 8.060 7.439 0.621 RESID 58 (M): N 123.967 123.967 124.283 -0.316 RESID 58 (M): HA 4.345 4.345 4.368 -0.023 RESID 58 (M): C 174.213 174.213 176.227 -2.014 RESID 58 (M): CA 55.170 55.170 56.825 -1.655 RESID 58 (M): CB 35.330 35.330 32.620 2.710 RESID 58 (M): H 8.828 8.828 8.556 0.272 RESID 59 (M): N 120.929 120.929 121.016 -0.087 RESID 59 (M): HA 5.905 5.905 5.397 0.508 RESID 59 (M): C 174.521 174.521 174.138 0.383 RESID 59 (M): CA 55.038 55.038 55.407 -0.369 RESID 59 (M): CB 39.549 39.549 37.406 2.143 RESID 59 (M): H 8.528 8.528 9.441 -0.913 RESID 60 (L): N 117.623 117.623 122.071 -4.448 RESID 60 (L): HA 5.665 5.665 5.083 0.582 RESID 60 (L): C 175.763 175.763 175.056 0.707 RESID 60 (L): CA 53.185 53.185 53.760 -0.575 RESID 60 (L): CB 47.561 47.561 45.240 2.321 RESID 60 (L): H 9.052 9.052 9.603 -0.551 RESID 61 (R): N 120.407 120.407 121.763 -1.356 RESID 61 (R): HA 5.471 5.471 5.647 -0.176 RESID 61 (R): C 173.286 173.286 174.072 -0.786 RESID 61 (R): CA 54.931 54.931 54.565 0.366 RESID 61 (R): CB 35.335 35.335 35.381 -0.046 RESID 61 (R): H 9.180 9.180 9.516 -0.336 RESID 62 (L): N 126.471 126.471 125.388 1.083 RESID 62 (L): HA 5.198 5.198 5.251 -0.053 RESID 62 (L): C 175.447 175.447 175.937 -0.490 RESID 62 (L): CA 54.408 54.408 54.322 0.086 RESID 62 (L): CB 43.433 43.433 44.778 -1.345 RESID 62 (L): H 9.203 9.203 9.180 0.023 RESID 63 (I): N 123.282 123.282 123.489 -0.207 RESID 63 (I): HA 4.697 4.697 4.240 0.457 RESID 63 (I): C 176.525 176.525 176.719 -0.194 RESID 63 (I): CA 59.676 59.676 59.260 0.416 RESID 63 (I): CB 38.705 38.705 38.044 0.661 RESID 63 (I): H 8.983 8.983 8.933 0.050 RESID 64 (G): N 115.647 115.647 110.262 5.385 RESID 64 (G): C 172.300 172.300 172.947 -0.647 RESID 64 (G): CA 45.662 45.662 43.786 1.876 RESID 64 (G): H 9.372 9.372 8.982 0.390 RESID 65 (K): N 119.107 119.107 125.106 -5.999 RESID 65 (K): HA 4.306 4.306 4.372 -0.066 RESID 65 (K): C 177.404 177.404 176.534 0.870 RESID 65 (K): CA 56.501 56.501 56.868 -0.367 RESID 65 (K): CB 34.418 34.418 32.549 1.869 RESID 65 (K): H 8.289 8.289 8.063 0.226 RESID 66 (V): N 122.231 122.231 125.181 -2.950 RESID 66 (V): HA 4.079 4.079 4.071 0.008 RESID 66 (V): C 175.253 175.253 176.181 -0.928 RESID 66 (V): CA 62.136 62.136 61.550 0.586 RESID 66 (V): CB 33.284 33.284 33.264 0.020 RESID 66 (V): H 8.607 8.607 8.369 0.238 RESID 67 (D): N 125.538 125.538 123.477 2.061 RESID 67 (D): HA 4.699 4.699 4.839 -0.140 RESID 67 (D): C 176.601 176.601 176.408 0.193 RESID 67 (D): CA 53.058 53.058 53.034 0.024 RESID 67 (D): CB 40.872 40.872 40.673 0.199 RESID 67 (D): H 8.457 8.457 8.520 -0.063 RESID 68 (E): N 124.433 124.433 118.740 5.693 RESID 68 (E): HA 4.124 4.124 4.053 0.071 RESID 68 (E): C 177.344 177.344 176.800 0.544 RESID 68 (E): CA 57.635 57.635 58.498 -0.863 RESID 68 (E): CB 29.680 29.680 29.563 0.117 RESID 68 (E): H 8.712 8.712 8.322 0.390 RESID 69 (S): N 115.596 115.596 113.478 2.118 RESID 69 (S): HA 4.328 4.328 4.605 -0.277 RESID 69 (S): C 175.180 175.180 174.238 0.942 RESID 69 (S): CA 60.146 60.146 58.515 1.631 RESID 69 (S): CB 63.383 63.383 62.313 1.070 RESID 69 (S): H 8.467 8.467 8.132 0.335 RESID 70 (K): N 121.738 121.738 121.860 -0.122 RESID 70 (K): HA 4.406 4.406 4.399 0.007 RESID 70 (K): C 176.165 176.165 175.733 0.432 RESID 70 (K): CA 55.410 55.410 56.201 -0.791 RESID 70 (K): CB 32.500 32.500 33.999 -1.499 RESID 70 (K): H 7.675 7.675 7.509 0.166 RESID 71 (K): N 121.087 121.087 119.386 1.701 RESID 71 (K): HA 4.408 4.408 4.067 0.341 RESID 71 (K): C 176.134 176.134 174.873 1.261 RESID 71 (K): CA 56.605 56.605 57.156 -0.551 RESID 71 (K): CB 33.283 33.283 30.992 2.291 RESID 71 (K): H 7.739 7.739 7.763 -0.024 RESID 72 (R): N 122.147 122.147 121.575 0.572 RESID 72 (R): HA 4.584 4.584 4.635 -0.051 RESID 72 (R): C 175.217 175.217 176.053 -0.836 RESID 72 (R): CA 55.041 55.041 54.185 0.856 RESID 72 (R): CB 32.354 32.354 31.410 0.944 RESID 72 (R): H 8.402 8.402 8.802 -0.400 RESID 73 (K): N 121.242 121.242 125.085 -3.843 RESID 73 (K): HA 4.899 4.899 4.149 0.750 RESID 73 (K): C 176.966 176.966 175.991 0.975 RESID 73 (K): CA 55.365 55.365 57.732 -2.367 RESID 73 (K): CB 34.631 34.631 32.979 1.652 RESID 73 (K): H 8.386 8.386 8.608 -0.222 RESID 74 (D): N 122.007 122.007 121.401 0.606 RESID 74 (D): HA 4.651 4.651 4.652 -0.001 RESID 74 (D): C 177.401 177.401 175.759 1.642 RESID 74 (D): CA 52.840 52.840 55.591 -2.751 RESID 74 (D): CB 41.008 41.008 41.212 -0.204 RESID 74 (D): H 8.559 8.559 8.591 -0.032 RESID 75 (N): N 116.263 116.263 113.754 2.509 RESID 75 (N): HA 4.535 4.535 4.629 -0.094 RESID 75 (N): C 175.944 175.944 174.409 1.535 RESID 75 (N): CA 54.877 54.877 53.429 1.448 RESID 75 (N): CB 38.110 38.110 39.250 -1.140 RESID 75 (N): H 8.414 8.414 8.129 0.285 RESID 76 (E): N 118.940 118.940 120.562 -1.622 RESID 76 (E): HA 4.393 4.393 4.615 -0.222 RESID 76 (E): C 176.512 176.512 176.231 0.281 RESID 76 (E): CA 56.166 56.166 55.463 0.703 RESID 76 (E): CB 30.010 30.010 30.232 -0.222 RESID 76 (E): H 8.133 8.133 8.330 -0.197 RESID 77 (G): N 108.056 108.056 108.744 -0.688 RESID 77 (G): C 174.193 174.193 174.422 -0.229 RESID 77 (G): CA 45.287 45.287 45.748 -0.461 RESID 77 (G): H 8.083 8.083 8.167 -0.084 RESID 78 (N): N 119.896 119.896 117.558 2.338 RESID 78 (N): HA 4.742 4.742 4.553 0.189 RESID 78 (N): C 175.006 175.006 175.318 -0.312 RESID 78 (N): CA 52.827 52.827 53.055 -0.228 RESID 78 (N): CB 38.996 38.996 38.976 0.020 RESID 78 (N): H 8.537 8.537 8.247 0.290 RESID 79 (E): N 121.648 121.648 117.758 3.890 RESID 79 (E): HA 4.471 4.471 3.988 0.483 RESID 79 (E): C 176.268 176.268 174.782 1.486 RESID 79 (E): CA 56.610 56.610 56.915 -0.305 RESID 79 (E): CB 30.307 30.307 29.413 0.894 RESID 79 (E): H 8.674 8.674 8.027 0.647 RESID 80 (V): N 124.083 124.083 124.400 -0.317 RESID 80 (V): HA 4.248 4.248 4.338 -0.090 RESID 80 (V): C 175.537 175.537 174.353 1.184 RESID 80 (V): CA 61.465 61.465 61.172 0.293 RESID 80 (V): CB 33.553 33.553 34.769 -1.216 RESID 80 (V): H 8.554 8.554 8.640 -0.086 RESID 81 (V): N 126.640 126.640 126.037 0.603 RESID 81 (V): HA 4.427 4.427 4.446 -0.019 RESID 81 (V): CA 59.605 59.605 58.013 1.593 RESID 81 (V): CB 32.876 32.876 30.735 2.141 RESID 81 (V): H 8.390 8.390 8.564 -0.174 RESID 82 (P): HA 4.427 4.427 4.338 0.089 RESID 82 (P): C 176.034 176.034 176.246 -0.212 RESID 82 (P): CA 62.710 62.710 63.110 -0.400 RESID 82 (P): CB 32.352 32.352 32.286 0.066 RESID 83 (K): N 121.719 121.719 121.719 0.000 RESID 83 (K): HA 4.548 4.548 4.459 0.089 RESID 83 (K): CA 53.856 53.856 54.687 -0.831 RESID 83 (K): CB 32.330 32.330 32.662 -0.332 RESID 83 (K): H 8.308 8.308 8.228 0.080 RESID 84 (P): HA 4.296 4.296 4.507 -0.211 RESID 84 (P): C 176.773 176.773 177.004 -0.231 RESID 84 (P): CA 62.556 62.556 62.310 0.246 RESID 84 (P): CB 32.618 32.618 30.699 1.919 RESID 85 (Q): N 121.395 121.395 123.712 -2.317 RESID 85 (Q): HA 4.141 4.141 4.105 0.036 RESID 85 (Q): C 174.940 174.940 174.881 0.059 RESID 85 (Q): CA 56.062 56.062 56.406 -0.344 RESID 85 (Q): CB 29.730 29.730 29.666 0.064 RESID 85 (Q): H 8.464 8.464 8.131 0.333 RESID 86 (R): N 121.035 121.035 116.184 4.851 RESID 86 (R): HA 5.127 5.127 4.741 0.386 RESID 86 (R): C 175.052 175.052 174.921 0.131 RESID 86 (R): CA 54.534 54.534 55.499 -0.965 RESID 86 (R): CB 33.333 33.333 33.121 0.212 RESID 86 (R): H 8.248 8.248 8.329 -0.080 RESID 87 (H): N 120.780 120.780 121.929 -1.149 RESID 87 (H): HA 4.682 4.682 4.531 0.151 RESID 87 (H): C 173.558 173.558 173.610 -0.052 RESID 87 (H): CA 54.192 54.192 54.847 -0.655 RESID 87 (H): CB 33.054 33.054 30.548 2.506 RESID 87 (H): H 8.659 8.659 9.044 -0.385 RESID 88 (M): N 126.780 126.780 123.395 3.385 RESID 88 (M): HA 5.283 5.283 4.340 0.943 RESID 88 (M): C 173.297 173.297 173.545 -0.248 RESID 88 (M): CA 54.835 54.835 55.159 -0.324 RESID 88 (M): CB 35.794 35.794 34.515 1.279 RESID 88 (M): H 8.710 8.710 8.142 0.568 RESID 89 (F): N 122.543 122.543 123.644 -1.101 RESID 89 (F): HA 5.195 5.195 5.402 -0.207 RESID 89 (F): C 174.410 174.410 174.927 -0.517 RESID 89 (F): CA 56.379 56.379 56.069 0.310 RESID 89 (F): CB 44.189 44.189 41.784 2.405 RESID 89 (F): H 8.969 8.969 9.171 -0.202 RESID 90 (S): N 116.192 116.192 120.813 -4.621 RESID 90 (S): HA 5.696 5.696 4.861 0.835 RESID 90 (S): C 173.030 173.030 173.947 -0.917 RESID 90 (S): CA 56.771 56.771 58.663 -1.892 RESID 90 (S): CB 64.961 64.961 63.745 1.216 RESID 90 (S): H 8.657 8.657 8.505 0.152 RESID 91 (F): N 120.710 120.710 125.265 -4.555 RESID 91 (F): HA 4.887 4.887 4.654 0.233 RESID 91 (F): C 174.442 174.442 175.500 -1.058 RESID 91 (F): CA 57.425 57.425 58.260 -0.834 RESID 91 (F): CB 43.392 43.392 40.546 2.846 RESID 91 (F): H 9.001 9.001 8.951 0.050 RESID 92 (N): N 115.967 115.967 119.704 -3.737 RESID 92 (N): HA 5.107 5.107 4.792 0.315 RESID 92 (N): C 174.835 174.835 173.653 1.182 RESID 92 (N): CA 52.251 52.251 53.251 -1.000 RESID 92 (N): CB 39.889 39.889 39.204 0.685 RESID 92 (N): H 9.093 9.093 8.792 0.301 RESID 93 (N): N 118.401 118.401 117.034 1.367 RESID 93 (N): HA 4.922 4.922 4.812 0.110 RESID 93 (N): C 174.524 174.524 174.634 -0.110 RESID 93 (N): CA 53.013 53.013 53.367 -0.354 RESID 93 (N): CB 41.761 41.761 40.140 1.621 RESID 93 (N): H 7.252 7.252 7.861 -0.609 RESID 94 (R): N 129.175 129.175 123.994 5.181 RESID 94 (R): HA 3.865 3.865 4.026 -0.161 RESID 94 (R): C 176.797 176.797 177.327 -0.530 RESID 94 (R): CA 59.483 59.483 59.291 0.192 RESID 94 (R): CB 30.129 30.129 30.402 -0.273 RESID 94 (R): H 9.309 9.309 8.754 0.555 RESID 95 (T): N 115.594 115.594 114.226 1.368 RESID 95 (T): HA 4.021 4.021 4.199 -0.178 RESID 95 (T): C 176.735 176.735 176.120 0.615 RESID 95 (T): CA 66.430 66.430 66.371 0.059 RESID 95 (T): CB 68.357 68.357 68.420 -0.063 RESID 95 (T): H 7.973 7.973 8.281 -0.308 RESID 96 (V): N 121.833 121.833 120.247 1.586 RESID 96 (V): HA 3.783 3.783 3.858 -0.075 RESID 96 (V): C 177.561 177.561 178.020 -0.459 RESID 96 (V): CA 66.125 66.125 65.948 0.177 RESID 96 (V): CB 32.201 32.201 31.055 1.147 RESID 96 (V): H 7.565 7.565 7.550 0.015 RESID 97 (M): N 117.429 117.429 118.540 -1.111 RESID 97 (M): HA 4.551 4.551 3.313 1.238 RESID 97 (M): C 177.257 177.257 177.595 -0.338 RESID 97 (M): CA 59.753 59.753 58.454 1.299 RESID 97 (M): CB 32.515 32.515 31.610 0.905 RESID 97 (M): H 7.336 7.336 8.583 -1.247 RESID 98 (D): N 118.159 118.159 119.919 -1.760 RESID 98 (D): HA 4.315 4.315 4.319 -0.004 RESID 98 (D): C 178.771 178.771 177.864 0.907 RESID 98 (D): CA 57.604 57.604 56.645 0.959 RESID 98 (D): CB 39.664 39.664 40.987 -1.323 RESID 98 (D): H 8.712 8.712 8.096 0.616 RESID 99 (N): N 120.354 120.354 118.356 1.998 RESID 99 (N): HA 4.480 4.480 4.584 -0.104 RESID 99 (N): C 178.232 178.232 177.436 0.796 RESID 99 (N): CA 56.300 56.300 55.298 1.002 RESID 99 (N): CB 38.448 38.448 38.709 -0.261 RESID 99 (N): H 8.084 8.084 7.595 0.489 RESID 100 (I): N 120.990 120.990 121.625 -0.635 RESID 100 (I): HA 3.637 3.637 3.742 -0.105 RESID 100 (I): C 177.463 177.463 178.226 -0.763 RESID 100 (I): CA 62.773 62.773 64.939 -2.166 RESID 100 (I): CB 35.467 35.467 36.810 -1.343 RESID 100 (I): H 8.017 8.017 8.766 -0.749 RESID 101 (K): N 120.814 120.814 119.168 1.646 RESID 101 (K): HA 3.635 3.635 3.800 -0.165 RESID 101 (K): C 177.365 177.365 179.087 -1.722 RESID 101 (K): CA 60.636 60.636 59.915 0.721 RESID 101 (K): CB 32.991 32.991 32.054 0.937 RESID 101 (K): H 8.944 8.944 7.848 1.096 RESID 102 (M): N 116.514 116.514 117.715 -1.201 RESID 102 (M): HA 4.209 4.209 4.232 -0.023 RESID 102 (M): C 178.925 178.925 178.193 0.732 RESID 102 (M): CA 58.720 58.720 58.898 -0.177 RESID 102 (M): CB 32.299 32.299 32.899 -0.600 RESID 102 (M): H 8.123 8.123 7.422 0.701 RESID 103 (T): N 118.583 118.583 118.103 0.480 RESID 103 (T): HA 3.882 3.882 3.925 -0.043 RESID 103 (T): C 176.474 176.474 176.806 -0.332 RESID 103 (T): CA 66.489 66.489 67.069 -0.580 RESID 103 (T): CB 67.864 67.864 68.806 -0.942 RESID 103 (T): H 7.768 7.768 8.590 -0.822 RESID 104 (L): N 119.575 119.575 121.252 -1.677 RESID 104 (L): HA 3.882 3.882 3.907 -0.025 RESID 104 (L): C 177.935 177.935 179.064 -1.129 RESID 104 (L): CA 57.976 57.976 58.578 -0.602 RESID 104 (L): CB 42.322 42.322 41.218 1.103 RESID 104 (L): H 8.537 8.537 8.731 -0.194 RESID 105 (Q): N 119.463 119.463 117.937 1.526 RESID 105 (Q): HA 3.709 3.709 3.806 -0.097 RESID 105 (Q): C 178.507 178.507 178.594 -0.087 RESID 105 (Q): CA 59.740 59.740 59.260 0.480 RESID 105 (Q): CB 28.639 28.639 28.312 0.327 RESID 105 (Q): H 8.736 8.736 7.687 1.049 RESID 106 (Q): N 118.984 118.984 118.092 0.892 RESID 106 (Q): HA 3.976 3.976 3.992 -0.016 RESID 106 (Q): C 178.454 178.454 178.326 0.128 RESID 106 (Q): CA 59.018 59.018 59.000 0.018 RESID 106 (Q): CB 28.452 28.452 28.731 -0.279 RESID 106 (Q): H 7.689 7.689 8.170 -0.481 RESID 107 (I): N 119.928 119.928 117.450 2.478 RESID 107 (I): HA 3.463 3.463 3.918 -0.455 RESID 107 (I): C 177.492 177.492 177.993 -0.501 RESID 107 (I): CA 65.442 65.442 63.942 1.500 RESID 107 (I): CB 39.495 39.495 38.593 0.902 RESID 107 (I): H 7.910 7.910 7.404 0.506 RESID 108 (I): N 117.958 117.958 121.489 -3.531 RESID 108 (I): HA 3.759 3.759 1.424 2.335 RESID 108 (I): C 178.625 178.625 177.913 0.712 RESID 108 (I): CA 65.579 65.579 65.007 0.572 RESID 108 (I): CB 38.252 38.252 36.582 1.670 RESID 108 (I): H 8.767 8.767 8.558 0.209 RESID 109 (S): N 113.450 113.450 114.301 -0.851 RESID 109 (S): HA 4.271 4.271 3.976 0.295 RESID 109 (S): C 175.966 175.966 176.309 -0.343 RESID 109 (S): CA 62.205 62.205 61.814 0.391 RESID 109 (S): CB 63.094 63.094 62.871 0.223 RESID 109 (S): H 7.797 7.797 8.250 -0.453 RESID 110 (R): N 120.739 120.739 120.626 0.113 RESID 110 (R): HA 4.119 4.119 4.147 -0.028 RESID 110 (R): C 179.056 179.056 179.214 -0.158 RESID 110 (R): CA 58.820 58.820 58.978 -0.158 RESID 110 (R): CB 29.799 29.799 30.409 -0.610 RESID 110 (R): H 7.450 7.450 8.049 -0.599 RESID 111 (Y): N 117.972 117.972 118.375 -0.403 RESID 111 (Y): HA 4.706 4.706 4.408 0.298 RESID 111 (Y): C 177.853 177.853 178.139 -0.286 RESID 111 (Y): CA 58.613 58.613 57.606 1.007 RESID 111 (Y): CB 37.308 37.308 37.440 -0.132 RESID 111 (Y): H 7.558 7.558 8.435 -0.877 RESID 112 (K): N 120.615 120.615 118.030 2.585 RESID 112 (K): HA 4.381 4.381 4.527 -0.146 RESID 112 (K): C 177.893 177.893 178.113 -0.220 RESID 112 (K): CA 57.589 57.589 56.862 0.727 RESID 112 (K): CB 32.603 32.603 31.931 0.672 RESID 112 (K): H 8.080 8.080 7.389 0.691 RESID 113 (D): N 120.325 120.325 119.909 0.416 RESID 113 (D): HA 4.644 4.644 4.493 0.151 RESID 113 (D): C 176.950 176.950 177.366 -0.416 RESID 113 (D): CA 55.263 55.263 56.428 -1.165 RESID 113 (D): CB 40.891 40.891 40.610 0.281 RESID 113 (D): H 8.191 8.191 8.451 -0.260 RESID 114 (A): N 122.906 122.906 120.050 2.856 RESID 114 (A): HA 4.348 4.348 4.381 -0.033 RESID 114 (A): C 178.055 178.055 177.096 0.959 RESID 114 (A): CA 53.174 53.174 53.041 0.133 RESID 114 (A): CB 19.100 19.100 20.055 -0.955 RESID 114 (A): H 7.900 7.900 7.712 0.188 N HA C CA CB H RESID 3 (H): 2.167 0.239 -0.717 -1.100 0.084 0.150 RESID 4 (S): 1.513 0.505 0.823 -0.351 -0.798 0.267 RESID 5 (G): 0.722 ----- -0.867 -0.197 ----- -0.403 RESID 6 (A): 0.954 0.357 1.423 1.117 -0.821 0.186 RESID 7 (A): -2.521 -0.115 1.159 0.932 1.583 -0.382 RESID 8 (I): 5.867 -0.287 0.605 1.480 1.338 1.023 RESID 9 (F): 1.410 -0.198 -0.655 1.058 -0.247 -0.430 RESID 10 (E): -0.787 -0.568 -0.571 -0.459 -1.358 -0.056 RESID 11 (K): -5.653 -0.561 0.243 1.081 -1.249 -0.598 RESID 12 (V): 2.470 0.127 -0.295 0.696 0.164 0.609 RESID 13 (S): 0.606 -0.239 1.326 1.299 0.139 0.064 RESID 14 (G): 0.256 ----- 0.644 2.585 ----- -1.200 RESID 15 (I): 3.835 0.364 1.244 0.700 2.638 -0.418 RESID 16 (I): 0.847 0.480 -0.989 -0.072 1.136 0.450 RESID 17 (A): -2.319 0.146 0.079 0.342 0.543 0.878 RESID 18 (I): -1.795 0.385 -1.393 -0.710 0.158 0.089 RESID 19 (N): 3.037 0.216 -0.042 -0.482 -0.249 0.517 RESID 20 (E): -1.541 0.526 0.043 -2.164 0.896 0.641 RESID 21 (D): 3.357 0.055 -0.253 0.404 -0.121 0.473 RESID 22 (V): -2.678 -0.031 -1.403 -0.650 0.574 -0.394 RESID 23 (S): 0.568 0.141 ----- -3.350 0.804 -0.265 RESID 24 (P): ----- 0.337 -0.940 0.604 3.027 ----- RESID 25 (A): -1.627 0.189 -1.010 0.266 0.307 -0.245 RESID 26 (E): 0.714 -0.089 -0.180 -0.944 1.065 -0.186 RESID 27 (L): 2.185 -0.229 -0.935 0.215 1.617 -0.203 RESID 28 (T): -0.488 0.130 -0.843 -1.013 1.713 0.182 RESID 29 (W): -2.405 0.421 -0.528 -0.434 1.332 -0.190 RESID 30 (R): -3.619 0.241 -0.609 -0.291 0.285 -1.615 RESID 31 (S): -3.753 0.835 1.361 -2.353 0.629 -0.604 RESID 32 (T): 0.842 -0.286 0.117 0.390 -0.574 -0.167 RESID 33 (D): -2.814 -0.053 0.639 -0.438 -0.215 -0.187 RESID 34 (G): 3.178 ----- -0.854 0.134 ----- -0.441 RESID 35 (D): -1.088 -0.143 -0.576 -0.356 -0.408 -0.156 RESID 36 (K): 4.483 0.439 0.846 -0.034 0.890 0.032 RESID 37 (V): 2.900 0.043 1.219 0.174 1.085 0.245 RESID 38 (H): 1.882 0.052 -0.925 0.894 0.127 0.152 RESID 39 (T): 3.436 0.171 -0.197 -0.520 1.079 -0.185 RESID 40 (V): 0.234 -0.286 0.684 0.343 -1.576 0.153 RESID 41 (V): 1.027 -0.503 2.819 2.770 -0.439 0.340 RESID 42 (L): 1.442 -0.134 -1.698 1.242 -0.594 0.486 RESID 43 (S): -1.563 0.124 -0.546 -0.875 -2.152 -1.118 RESID 44 (T): -3.324 0.296 -2.375 -1.870 0.806 -0.036 RESID 45 (I): -2.928 0.077 -2.204 -3.583 0.429 -1.022 RESID 46 (D): -1.361 0.333 -0.124 -1.528 2.709 0.360 RESID 47 (K): -0.918 0.252 -1.208 -0.737 2.232 0.184 RESID 48 (L): 1.761 0.091 -1.752 -1.153 2.529 0.570 RESID 49 (Q): -4.730 0.800 0.851 -0.609 0.919 -0.106 RESID 50 (A): -2.713 0.642 1.000 -0.443 2.033 0.930 RESID 51 (T): -1.357 0.212 ----- -1.144 -0.584 -0.392 RESID 52 (P): ----- 0.117 1.262 0.332 0.549 ----- RESID 53 (A): 3.388 -0.030 -1.898 0.043 -0.679 0.559 RESID 54 (S): -3.528 -0.247 0.764 1.184 0.190 -0.519 RESID 55 (S): 0.265 0.078 0.147 -0.875 0.176 -0.100 RESID 56 (E): -2.127 -0.002 1.733 -0.404 -0.312 -0.000 RESID 57 (K): 0.515 -0.265 -0.203 0.495 0.644 0.621 RESID 58 (M): -0.316 -0.023 -2.014 -1.655 2.710 0.272 RESID 59 (M): -0.087 0.508 0.383 -0.369 2.143 -0.913 RESID 60 (L): -4.448 0.582 0.707 -0.575 2.321 -0.551 RESID 61 (R): -1.356 -0.176 -0.786 0.366 -0.046 -0.336 RESID 62 (L): 1.083 -0.053 -0.490 0.086 -1.345 0.023 RESID 63 (I): -0.207 0.457 -0.194 0.416 0.661 0.050 RESID 64 (G): 5.385 ----- -0.647 1.876 ----- 0.390 RESID 65 (K): -5.999 -0.066 0.870 -0.367 1.869 0.226 RESID 66 (V): -2.950 0.008 -0.928 0.586 0.020 0.238 RESID 67 (D): 2.061 -0.140 0.193 0.024 0.199 -0.063 RESID 68 (E): 5.693 0.071 0.544 -0.863 0.117 0.390 RESID 69 (S): 2.118 -0.277 0.942 1.631 1.070 0.335 RESID 70 (K): -0.122 0.007 0.432 -0.791 -1.499 0.166 RESID 71 (K): 1.701 0.341 1.261 -0.551 2.291 -0.024 RESID 72 (R): 0.572 -0.051 -0.836 0.856 0.944 -0.400 RESID 73 (K): -3.843 0.750 0.975 -2.367 1.652 -0.222 RESID 74 (D): 0.606 -0.001 1.642 -2.751 -0.204 -0.032 RESID 75 (N): 2.509 -0.094 1.535 1.448 -1.140 0.285 RESID 76 (E): -1.622 -0.222 0.281 0.703 -0.222 -0.197 RESID 77 (G): -0.688 ----- -0.229 -0.461 ----- -0.084 RESID 78 (N): 2.338 0.189 -0.312 -0.228 0.020 0.290 RESID 79 (E): 3.890 0.483 1.486 -0.305 0.894 0.647 RESID 80 (V): -0.317 -0.090 1.184 0.293 -1.216 -0.086 RESID 81 (V): 0.603 -0.019 ----- 1.593 2.141 -0.174 RESID 82 (P): ----- 0.089 -0.212 -0.400 0.066 ----- RESID 83 (K): 0.000 0.089 ----- -0.831 -0.332 0.080 RESID 84 (P): ----- -0.211 -0.231 0.246 1.919 ----- RESID 85 (Q): -2.317 0.036 0.059 -0.344 0.064 0.333 RESID 86 (R): 4.851 0.386 0.131 -0.965 0.212 -0.080 RESID 87 (H): -1.149 0.151 -0.052 -0.655 2.506 -0.385 RESID 88 (M): 3.385 0.943 -0.248 -0.324 1.279 0.568 RESID 89 (F): -1.101 -0.207 -0.517 0.310 2.405 -0.202 RESID 90 (S): -4.621 0.835 -0.917 -1.892 1.216 0.152 RESID 91 (F): -4.555 0.233 -1.058 -0.834 2.846 0.050 RESID 92 (N): -3.737 0.315 1.182 -1.000 0.685 0.301 RESID 93 (N): 1.367 0.110 -0.110 -0.354 1.621 -0.609 RESID 94 (R): 5.181 -0.161 -0.530 0.192 -0.273 0.555 RESID 95 (T): 1.368 -0.178 0.615 0.059 -0.063 -0.308 RESID 96 (V): 1.586 -0.075 -0.459 0.177 1.147 0.015 RESID 97 (M): -1.111 1.238 -0.338 1.299 0.905 -1.247 RESID 98 (D): -1.760 -0.004 0.907 0.959 -1.323 0.616 RESID 99 (N): 1.998 -0.104 0.796 1.002 -0.261 0.489 RESID 100 (I): -0.635 -0.105 -0.763 -2.166 -1.343 -0.749 RESID 101 (K): 1.646 -0.165 -1.722 0.721 0.937 1.096 RESID 102 (M): -1.201 -0.023 0.732 -0.177 -0.600 0.701 RESID 103 (T): 0.480 -0.043 -0.332 -0.580 -0.942 -0.822 RESID 104 (L): -1.677 -0.025 -1.129 -0.602 1.103 -0.194 RESID 105 (Q): 1.526 -0.097 -0.087 0.480 0.327 1.049 RESID 106 (Q): 0.892 -0.016 0.128 0.018 -0.279 -0.481 RESID 107 (I): 2.478 -0.455 -0.501 1.500 0.902 0.506 RESID 108 (I): -3.531 2.335 0.712 0.572 1.670 0.209 RESID 109 (S): -0.851 0.295 -0.343 0.391 0.223 -0.453 RESID 110 (R): 0.113 -0.028 -0.158 -0.158 -0.610 -0.599 RESID 111 (Y): -0.403 0.298 -0.286 1.007 -0.132 -0.877 RESID 112 (K): 2.585 -0.146 -0.220 0.727 0.672 0.691 RESID 113 (D): 0.416 0.151 -0.416 -1.165 0.281 -0.260 RESID 114 (A): 2.856 -0.033 0.959 0.133 -0.955 0.188 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 109 Average Difference: -0.066 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 118 Average Difference: -0.113 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 109 Average Difference: 0.038 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 113 Average Difference: 0.108 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 108 Average Difference: -0.491 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 109 Average Difference: 0.009 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 115.173 -2.118 RESID 2 (S): HA 4.418 4.418 4.500 -0.082 RESID 2 (S): C 174.994 174.994 174.829 0.165 RESID 2 (S): CA 58.540 58.540 59.574 -1.034 RESID 2 (S): CB 63.748 63.748 63.794 -0.046 RESID 2 (S): H 8.061 8.061 8.178 -0.117 RESID 3 (H): N 119.062 119.062 117.171 1.891 RESID 3 (H): HA 4.735 4.735 4.637 0.098 RESID 3 (H): C 173.417 173.417 173.636 -0.219 RESID 3 (H): CA 55.304 55.304 55.153 0.151 RESID 3 (H): CB 29.547 29.547 29.053 0.494 RESID 3 (H): H 8.410 8.410 8.383 0.027 RESID 4 (S): N 113.520 113.520 112.573 0.947 RESID 4 (S): HA 5.516 5.516 5.100 0.416 RESID 4 (S): C 173.602 173.602 172.894 0.708 RESID 4 (S): CA 57.005 57.005 57.520 -0.515 RESID 4 (S): CB 65.989 65.989 66.602 -0.613 RESID 4 (S): H 7.817 7.817 7.315 0.502 RESID 5 (G): N 106.959 106.959 106.025 0.934 RESID 5 (G): C 171.058 171.058 172.145 -1.087 RESID 5 (G): CA 45.471 45.471 45.729 -0.258 RESID 5 (G): H 8.356 8.356 8.603 -0.247 RESID 6 (A): N 125.264 125.264 123.910 1.354 RESID 6 (A): HA 4.961 4.961 4.546 0.415 RESID 6 (A): C 176.831 176.831 175.884 0.947 RESID 6 (A): CA 52.745 52.745 51.865 0.880 RESID 6 (A): CB 19.380 19.380 20.151 -0.771 RESID 6 (A): H 8.641 8.641 8.526 0.115 RESID 7 (A): N 119.937 119.937 122.835 -2.898 RESID 7 (A): HA 4.655 4.655 4.246 0.409 RESID 7 (A): C 176.683 176.683 175.662 1.021 RESID 7 (A): CA 51.745 51.745 50.409 1.336 RESID 7 (A): CB 24.037 24.037 22.188 1.849 RESID 7 (A): H 8.370 8.370 7.750 0.620 RESID 8 (I): N 125.430 125.430 119.630 5.800 RESID 8 (I): HA 4.995 4.995 5.246 -0.251 RESID 8 (I): C 175.310 175.310 174.926 0.384 RESID 8 (I): CA 59.952 59.952 58.298 1.654 RESID 8 (I): CB 39.687 39.687 38.189 1.498 RESID 8 (I): H 9.349 9.349 8.351 0.998 RESID 9 (F): N 128.906 128.906 128.059 0.847 RESID 9 (F): HA 4.292 4.292 4.346 -0.054 RESID 9 (F): C 173.925 173.925 174.641 -0.716 RESID 9 (F): CA 56.271 56.271 55.263 1.008 RESID 9 (F): CB 39.567 39.567 39.679 -0.112 RESID 9 (F): H 8.450 8.450 8.652 -0.202 RESID 10 (E): N 126.509 126.509 127.603 -1.094 RESID 10 (E): HA 3.204 3.204 3.782 -0.578 RESID 10 (E): C 175.157 175.157 175.648 -0.491 RESID 10 (E): CA 56.779 56.779 57.035 -0.256 RESID 10 (E): CB 26.449 26.449 27.920 -1.471 RESID 10 (E): H 8.749 8.749 8.851 -0.102 RESID 11 (K): N 105.729 105.729 110.682 -4.953 RESID 11 (K): HA 3.403 3.403 3.895 -0.492 RESID 11 (K): C 175.543 175.543 175.426 0.117 RESID 11 (K): CA 58.554 58.554 57.952 0.602 RESID 11 (K): CB 30.177 30.177 31.616 -1.439 RESID 11 (K): H 7.931 7.931 8.448 -0.517 RESID 12 (V): N 123.753 123.753 120.984 2.769 RESID 12 (V): HA 4.417 4.417 4.297 0.120 RESID 12 (V): C 175.120 175.120 175.477 -0.357 RESID 12 (V): CA 61.772 61.772 61.567 0.205 RESID 12 (V): CB 34.281 34.281 34.614 -0.333 RESID 12 (V): H 7.901 7.901 7.310 0.591 RESID 13 (S): N 121.941 121.941 120.059 1.882 RESID 13 (S): HA 4.627 4.627 5.205 -0.578 RESID 13 (S): C 175.339 175.339 174.132 1.207 RESID 13 (S): CA 59.813 59.813 58.028 1.786 RESID 13 (S): CB 63.763 63.763 64.483 -0.720 RESID 13 (S): H 8.876 8.876 8.693 0.183 RESID 14 (G): N 113.199 113.199 114.409 -1.210 RESID 14 (G): C 172.742 172.742 172.765 -0.023 RESID 14 (G): CA 46.520 46.520 44.250 2.270 RESID 14 (G): H 8.277 8.277 8.822 -0.545 RESID 15 (I): N 123.240 123.240 120.090 3.150 RESID 15 (I): HA 4.810 4.810 4.460 0.350 RESID 15 (I): C 175.370 175.370 173.895 1.475 RESID 15 (I): CA 59.320 59.320 58.904 0.416 RESID 15 (I): CB 41.606 41.606 40.957 0.649 RESID 15 (I): H 8.298 8.298 8.353 -0.055 RESID 16 (I): N 127.865 127.865 128.005 -0.140 RESID 16 (I): HA 5.000 5.000 4.630 0.370 RESID 16 (I): C 173.119 173.119 174.092 -0.973 RESID 16 (I): CA 59.755 59.755 59.951 -0.196 RESID 16 (I): CB 41.868 41.868 39.742 2.126 RESID 16 (I): H 9.428 9.428 9.070 0.358 RESID 17 (A): N 127.742 127.742 131.850 -4.108 RESID 17 (A): HA 5.074 5.074 4.945 0.129 RESID 17 (A): C 176.203 176.203 176.270 -0.067 RESID 17 (A): CA 51.391 51.391 50.223 1.168 RESID 17 (A): CB 22.190 22.190 21.123 1.067 RESID 17 (A): H 8.966 8.966 8.787 0.179 RESID 18 (I): N 122.269 122.269 123.961 -1.692 RESID 18 (I): HA 4.621 4.621 4.244 0.377 RESID 18 (I): C 174.306 174.306 175.838 -1.532 RESID 18 (I): CA 60.500 60.500 61.457 -0.957 RESID 18 (I): CB 39.147 39.147 39.316 -0.169 RESID 18 (I): H 8.672 8.672 8.136 0.536 RESID 19 (N): N 127.575 127.575 125.768 1.807 RESID 19 (N): HA 5.062 5.062 4.803 0.259 RESID 19 (N): C 174.730 174.730 174.429 0.301 RESID 19 (N): CA 51.729 51.729 52.643 -0.914 RESID 19 (N): CB 39.496 39.496 39.678 -0.182 RESID 19 (N): H 9.350 9.350 9.081 0.269 RESID 20 (E): N 121.547 121.547 122.182 -0.635 RESID 20 (E): HA 4.677 4.677 4.110 0.567 RESID 20 (E): C 176.091 176.091 176.134 -0.043 RESID 20 (E): CA 55.802 55.802 58.072 -2.270 RESID 20 (E): CB 30.672 30.672 29.877 0.795 RESID 20 (E): H 9.037 9.037 8.211 0.826 RESID 21 (D): N 121.086 121.086 117.709 3.377 RESID 21 (D): HA 4.629 4.629 4.551 0.078 RESID 21 (D): C 175.651 175.651 176.036 -0.385 RESID 21 (D): CA 55.499 55.499 54.208 1.292 RESID 21 (D): CB 40.550 40.550 40.853 -0.304 RESID 21 (D): H 8.706 8.706 8.213 0.493 RESID 22 (V): N 113.108 113.108 115.987 -2.879 RESID 22 (V): HA 4.316 4.316 4.313 0.003 RESID 22 (V): C 173.407 173.407 175.011 -1.604 RESID 22 (V): CA 59.153 59.153 60.586 -1.433 RESID 22 (V): CB 34.029 34.029 33.697 0.333 RESID 22 (V): H 6.819 6.819 7.256 -0.437 RESID 23 (S): N 115.009 115.009 114.942 0.067 RESID 23 (S): HA 4.735 4.735 4.541 0.194 RESID 23 (S): CA 53.848 53.848 56.787 -2.939 RESID 23 (S): CB 64.810 64.810 63.224 1.586 RESID 23 (S): H 8.032 8.032 7.951 0.081 RESID 24 (P): HA 4.784 4.784 4.428 0.356 RESID 24 (P): C 174.825 174.825 176.289 -1.464 RESID 24 (P): CA 62.848 62.848 62.443 0.405 RESID 24 (P): CB 34.801 34.801 32.571 2.230 RESID 25 (A): N 120.477 120.477 122.341 -1.864 RESID 25 (A): HA 4.515 4.515 4.279 0.236 RESID 25 (A): C 175.878 175.878 176.544 -0.666 RESID 25 (A): CA 52.608 52.608 52.419 0.189 RESID 25 (A): CB 20.454 20.454 20.014 0.440 RESID 25 (A): H 8.013 8.013 8.200 -0.187 RESID 26 (E): N 115.417 115.417 115.000 0.417 RESID 26 (E): HA 5.071 5.071 5.192 -0.121 RESID 26 (E): C 174.599 174.599 174.492 0.107 RESID 26 (E): CA 53.987 53.987 55.475 -1.488 RESID 26 (E): CB 34.265 34.265 34.892 -0.627 RESID 26 (E): H 7.821 7.821 7.953 -0.132 RESID 27 (L): N 124.622 124.622 123.449 1.173 RESID 27 (L): HA 5.038 5.038 4.799 0.239 RESID 27 (L): C 174.704 174.704 174.696 0.008 RESID 27 (L): CA 53.757 53.757 53.582 0.175 RESID 27 (L): CB 45.646 45.646 45.438 0.208 RESID 27 (L): H 8.863 8.863 9.232 -0.369 RESID 28 (T): N 121.755 121.755 120.773 0.982 RESID 28 (T): HA 5.152 5.152 4.980 0.172 RESID 28 (T): C 172.573 172.573 173.095 -0.522 RESID 28 (T): CA 61.452 61.452 62.743 -1.292 RESID 28 (T): CB 71.480 71.480 70.041 1.439 RESID 28 (T): H 9.276 9.276 8.049 1.227 RESID 29 (W): N 128.764 128.764 131.103 -2.339 RESID 29 (W): HA 5.448 5.448 5.239 0.209 RESID 29 (W): C 173.881 173.881 174.392 -0.511 RESID 29 (W): CA 55.790 55.790 56.270 -0.480 RESID 29 (W): CB 32.330 32.330 31.302 1.028 RESID 29 (W): H 9.383 9.383 9.645 -0.262 RESID 30 (R): N 126.417 126.417 130.517 -4.100 RESID 30 (R): HA 4.807 4.807 4.605 0.202 RESID 30 (R): C 174.712 174.712 174.979 -0.267 RESID 30 (R): CA 53.468 53.468 53.751 -0.283 RESID 30 (R): CB 33.818 33.818 33.827 -0.009 RESID 30 (R): H 7.579 7.579 9.108 -1.529 RESID 31 (S): N 118.415 118.415 120.368 -1.953 RESID 31 (S): HA 4.480 4.480 3.670 0.810 RESID 31 (S): C 176.360 176.360 175.212 1.148 RESID 31 (S): CA 58.070 58.070 59.169 -1.099 RESID 31 (S): CB 64.272 64.272 63.817 0.455 RESID 31 (S): H 8.078 8.078 8.694 -0.616 RESID 32 (T): N 119.175 119.175 120.763 -1.588 RESID 32 (T): HA 3.847 3.847 4.084 -0.237 RESID 32 (T): C 175.602 175.602 175.310 0.292 RESID 32 (T): CA 66.265 66.265 65.185 1.080 RESID 32 (T): CB 68.557 68.557 68.977 -0.420 RESID 32 (T): H 8.520 8.520 8.185 0.335 RESID 33 (D): N 117.286 117.286 119.218 -1.932 RESID 33 (D): HA 4.617 4.617 4.607 0.010 RESID 33 (D): C 177.056 177.056 176.681 0.375 RESID 33 (D): CA 54.225 54.225 53.823 0.402 RESID 33 (D): CB 40.878 40.878 40.499 0.379 RESID 33 (D): H 8.223 8.223 7.831 0.392 RESID 34 (G): N 109.197 109.197 107.556 1.641 RESID 34 (G): C 173.762 173.762 174.891 -1.129 RESID 34 (G): CA 45.399 45.399 45.382 0.017 RESID 34 (G): H 7.914 7.914 7.397 0.517 RESID 35 (D): N 118.081 118.081 119.699 -1.618 RESID 35 (D): HA 4.519 4.519 4.587 -0.068 RESID 35 (D): C 175.366 175.366 176.110 -0.744 RESID 35 (D): CA 54.860 54.860 55.268 -0.408 RESID 35 (D): CB 40.973 40.973 41.489 -0.516 RESID 35 (D): H 8.238 8.238 8.581 -0.343 RESID 36 (K): N 120.362 120.362 114.455 5.907 RESID 36 (K): HA 4.834 4.834 4.465 0.369 RESID 36 (K): C 174.568 174.568 173.327 1.241 RESID 36 (K): CA 55.536 55.536 55.588 -0.052 RESID 36 (K): CB 35.779 35.779 34.811 0.968 RESID 36 (K): H 7.749 7.749 7.613 0.136 RESID 37 (V): N 121.758 121.758 120.045 1.713 RESID 37 (V): HA 5.271 5.271 5.257 0.014 RESID 37 (V): C 175.209 175.209 174.052 1.157 RESID 37 (V): CA 60.263 60.263 60.438 -0.175 RESID 37 (V): CB 35.983 35.983 35.042 0.941 RESID 37 (V): H 8.526 8.526 8.353 0.173 RESID 38 (H): N 126.087 126.087 125.805 0.282 RESID 38 (H): HA 5.021 5.021 4.931 0.090 RESID 38 (H): C 173.116 173.116 174.597 -1.481 RESID 38 (H): CA 55.808 55.808 54.710 1.098 RESID 38 (H): CB 32.983 32.983 32.493 0.490 RESID 38 (H): H 9.633 9.633 9.396 0.237 RESID 39 (T): N 124.455 124.455 119.947 4.508 RESID 39 (T): HA 5.155 5.155 5.227 -0.072 RESID 39 (T): C 173.102 173.102 173.466 -0.364 RESID 39 (T): CA 61.637 61.637 61.625 0.012 RESID 39 (T): CB 70.716 70.716 70.016 0.700 RESID 39 (T): H 8.415 8.415 8.624 -0.209 RESID 40 (V): N 126.066 126.066 123.589 2.477 RESID 40 (V): HA 3.953 3.953 4.181 -0.228 RESID 40 (V): C 174.693 174.693 173.821 0.872 RESID 40 (V): CA 60.348 60.348 59.742 0.606 RESID 40 (V): CB 34.274 34.274 36.172 -1.898 RESID 40 (V): H 9.387 9.387 9.234 0.153 RESID 41 (V): N 129.775 129.775 128.952 0.823 RESID 41 (V): HA 3.988 3.988 4.400 -0.412 RESID 41 (V): C 179.424 179.424 177.015 2.409 RESID 41 (V): CA 63.744 63.744 59.670 4.074 RESID 41 (V): CB 30.951 30.951 30.409 0.542 RESID 41 (V): H 9.021 9.021 8.733 0.288 RESID 42 (L): N 129.645 129.645 128.526 1.119 RESID 42 (L): HA 3.973 3.973 4.077 -0.104 RESID 42 (L): C 176.259 176.259 177.971 -1.712 RESID 42 (L): CA 58.643 58.643 57.426 1.217 RESID 42 (L): CB 40.828 40.828 41.286 -0.458 RESID 42 (L): H 9.147 9.147 8.550 0.597 RESID 43 (S): N 110.158 110.158 111.489 -1.331 RESID 43 (S): HA 4.310 4.310 4.277 0.033 RESID 43 (S): C 175.263 175.263 176.522 -1.259 RESID 43 (S): CA 59.620 59.620 60.956 -1.336 RESID 43 (S): CB 61.543 61.543 63.646 -2.103 RESID 43 (S): H 7.006 7.006 8.268 -1.262 RESID 44 (T): N 110.206 110.206 116.022 -5.816 RESID 44 (T): HA 4.504 4.504 4.151 0.353 RESID 44 (T): C 173.489 173.489 175.547 -2.058 RESID 44 (T): CA 62.024 62.024 64.830 -2.806 RESID 44 (T): CB 69.805 69.805 68.768 1.037 RESID 44 (T): H 7.571 7.571 7.823 -0.252 RESID 45 (I): N 120.322 120.322 123.702 -3.380 RESID 45 (I): HA 4.267 4.267 4.261 0.006 RESID 45 (I): C 174.103 174.103 176.282 -2.179 RESID 45 (I): CA 57.970 57.970 61.510 -3.540 RESID 45 (I): CB 36.560 36.560 35.889 0.671 RESID 45 (I): H 6.975 6.975 8.005 -1.030 RESID 46 (D): N 126.492 126.492 127.977 -1.485 RESID 46 (D): HA 4.711 4.711 4.423 0.288 RESID 46 (D): C 175.431 175.431 175.526 -0.095 RESID 46 (D): CA 54.833 54.833 56.347 -1.514 RESID 46 (D): CB 44.535 44.535 41.772 2.763 RESID 46 (D): H 9.262 9.262 8.848 0.414 RESID 47 (K): N 112.726 112.726 113.008 -0.282 RESID 47 (K): HA 4.707 4.707 4.454 0.253 RESID 47 (K): C 172.673 172.673 173.924 -1.251 RESID 47 (K): CA 54.821 54.821 55.554 -0.733 RESID 47 (K): CB 36.609 36.609 34.370 2.239 RESID 47 (K): H 7.572 7.572 7.393 0.179 RESID 48 (L): N 124.840 124.840 123.084 1.756 RESID 48 (L): HA 5.051 5.051 4.981 0.070 RESID 48 (L): C 173.965 173.965 175.733 -1.768 RESID 48 (L): CA 53.020 53.020 54.288 -1.268 RESID 48 (L): CB 45.564 45.564 43.258 2.306 RESID 48 (L): H 9.013 9.013 8.438 0.575 RESID 49 (Q): N 121.648 121.648 126.780 -5.132 RESID 49 (Q): HA 5.518 5.518 4.721 0.797 RESID 49 (Q): C 174.700 174.700 173.927 0.773 RESID 49 (Q): CA 53.599 53.599 54.765 -1.166 RESID 49 (Q): CB 34.026 34.026 32.681 1.345 RESID 49 (Q): H 9.260 9.260 9.325 -0.065 RESID 50 (A): N 122.020 122.020 125.287 -3.267 RESID 50 (A): HA 5.747 5.747 5.078 0.669 RESID 50 (A): C 177.167 177.167 176.283 0.884 RESID 50 (A): CA 50.592 50.592 50.949 -0.357 RESID 50 (A): CB 24.363 24.363 22.488 1.875 RESID 50 (A): H 9.286 9.286 8.299 0.987 RESID 51 (T): N 114.222 114.222 115.710 -1.488 RESID 51 (T): HA 4.735 4.735 4.378 0.357 RESID 51 (T): CA 59.228 59.228 61.901 -2.673 RESID 51 (T): CB 67.954 67.954 68.383 -0.429 RESID 51 (T): H 8.340 8.340 9.043 -0.703 RESID 52 (P): HA 4.570 4.570 4.560 0.010 RESID 52 (P): C 178.621 178.621 177.573 1.048 RESID 52 (P): CA 62.428 62.428 62.030 0.398 RESID 52 (P): CB 32.719 32.719 33.084 -0.365 RESID 53 (A): N 126.566 126.566 122.599 3.967 RESID 53 (A): HA 4.055 4.055 4.077 -0.022 RESID 53 (A): C 177.578 177.578 179.244 -1.666 RESID 53 (A): CA 54.820 54.820 54.842 -0.022 RESID 53 (A): CB 17.857 17.857 18.386 -0.528 RESID 53 (A): H 9.109 9.109 8.579 0.530 RESID 54 (S): N 107.184 107.184 110.338 -3.154 RESID 54 (S): HA 4.235 4.235 4.556 -0.321 RESID 54 (S): C 174.838 174.838 173.988 0.850 RESID 54 (S): CA 58.116 58.116 57.502 0.614 RESID 54 (S): CB 63.021 63.021 62.883 0.138 RESID 54 (S): H 7.595 7.595 7.939 -0.344 RESID 55 (S): N 117.098 117.098 117.178 -0.080 RESID 55 (S): HA 4.484 4.484 4.489 -0.005 RESID 55 (S): C 174.833 174.833 175.052 -0.219 RESID 55 (S): CA 57.510 57.510 58.084 -0.574 RESID 55 (S): CB 64.121 64.121 63.910 0.211 RESID 55 (S): H 7.613 7.613 7.871 -0.258 RESID 56 (E): N 125.258 125.258 125.452 -0.194 RESID 56 (E): HA 4.129 4.129 4.095 0.034 RESID 56 (E): C 177.852 177.852 176.381 1.471 RESID 56 (E): CA 57.612 57.612 58.006 -0.394 RESID 56 (E): CB 29.424 29.424 29.881 -0.457 RESID 56 (E): H 8.849 8.849 8.767 0.082 RESID 57 (K): N 119.058 119.058 115.616 3.442 RESID 57 (K): HA 4.299 4.299 4.563 -0.264 RESID 57 (K): C 175.699 175.699 175.190 0.509 RESID 57 (K): CA 55.645 55.645 54.273 1.372 RESID 57 (K): CB 33.270 33.270 34.132 -0.862 RESID 57 (K): H 8.060 8.060 7.312 0.748 RESID 58 (M): N 123.967 123.967 119.735 4.232 RESID 58 (M): HA 4.345 4.345 4.712 -0.367 RESID 58 (M): C 174.213 174.213 175.727 -1.514 RESID 58 (M): CA 55.170 55.170 55.259 -0.089 RESID 58 (M): CB 35.330 35.330 34.207 1.123 RESID 58 (M): H 8.828 8.828 8.661 0.167 RESID 59 (M): N 120.929 120.929 122.423 -1.494 RESID 59 (M): HA 5.905 5.905 5.251 0.654 RESID 59 (M): C 174.521 174.521 173.891 0.630 RESID 59 (M): CA 55.038 55.038 55.596 -0.558 RESID 59 (M): CB 39.549 39.549 37.807 1.742 RESID 59 (M): H 8.528 8.528 9.519 -0.991 RESID 60 (L): N 117.623 117.623 122.711 -5.088 RESID 60 (L): HA 5.665 5.665 5.237 0.428 RESID 60 (L): C 175.763 175.763 174.966 0.797 RESID 60 (L): CA 53.185 53.185 53.872 -0.687 RESID 60 (L): CB 47.561 47.561 46.150 1.411 RESID 60 (L): H 9.052 9.052 9.676 -0.624 RESID 61 (R): N 120.407 120.407 121.267 -0.860 RESID 61 (R): HA 5.471 5.471 5.766 -0.295 RESID 61 (R): C 173.286 173.286 173.862 -0.576 RESID 61 (R): CA 54.931 54.931 55.041 -0.110 RESID 61 (R): CB 35.335 35.335 35.429 -0.094 RESID 61 (R): H 9.180 9.180 9.535 -0.355 RESID 62 (L): N 126.471 126.471 125.108 1.363 RESID 62 (L): HA 5.198 5.198 5.223 -0.025 RESID 62 (L): C 175.447 175.447 175.930 -0.483 RESID 62 (L): CA 54.408 54.408 54.376 0.032 RESID 62 (L): CB 43.433 43.433 44.887 -1.454 RESID 62 (L): H 9.203 9.203 9.395 -0.192 RESID 63 (I): N 123.282 123.282 124.562 -1.280 RESID 63 (I): HA 4.697 4.697 4.263 0.434 RESID 63 (I): C 176.525 176.525 176.414 0.111 RESID 63 (I): CA 59.676 59.676 59.977 -0.301 RESID 63 (I): CB 38.705 38.705 38.425 0.280 RESID 63 (I): H 8.983 8.983 8.979 0.004 RESID 64 (G): N 115.647 115.647 110.480 5.167 RESID 64 (G): C 172.300 172.300 173.101 -0.801 RESID 64 (G): CA 45.662 45.662 43.945 1.717 RESID 64 (G): H 9.372 9.372 8.366 1.006 RESID 65 (K): N 119.107 119.107 126.671 -7.564 RESID 65 (K): HA 4.306 4.306 4.409 -0.103 RESID 65 (K): C 177.404 177.404 175.954 1.450 RESID 65 (K): CA 56.501 56.501 57.033 -0.532 RESID 65 (K): CB 34.418 34.418 32.122 2.296 RESID 65 (K): H 8.289 8.289 7.965 0.324 RESID 66 (V): N 122.231 122.231 124.629 -2.398 RESID 66 (V): HA 4.079 4.079 4.213 -0.134 RESID 66 (V): C 175.253 175.253 175.643 -0.390 RESID 66 (V): CA 62.136 62.136 61.241 0.895 RESID 66 (V): CB 33.284 33.284 33.839 -0.555 RESID 66 (V): H 8.607 8.607 8.595 0.012 RESID 67 (D): N 125.538 125.538 123.038 2.500 RESID 67 (D): HA 4.699 4.699 4.781 -0.082 RESID 67 (D): C 176.601 176.601 176.637 -0.036 RESID 67 (D): CA 53.058 53.058 53.099 -0.042 RESID 67 (D): CB 40.872 40.872 40.510 0.362 RESID 67 (D): H 8.457 8.457 8.484 -0.027 RESID 68 (E): N 124.433 124.433 117.598 6.835 RESID 68 (E): HA 4.124 4.124 4.055 0.069 RESID 68 (E): C 177.344 177.344 177.347 -0.003 RESID 68 (E): CA 57.635 57.635 58.382 -0.747 RESID 68 (E): CB 29.680 29.680 28.969 0.711 RESID 68 (E): H 8.712 8.712 8.224 0.488 RESID 69 (S): N 115.596 115.596 114.596 1.000 RESID 69 (S): HA 4.328 4.328 4.241 0.087 RESID 69 (S): C 175.180 175.180 175.422 -0.242 RESID 69 (S): CA 60.146 60.146 60.474 -0.328 RESID 69 (S): CB 63.383 63.383 63.079 0.304 RESID 69 (S): H 8.467 8.467 8.285 0.182 RESID 70 (K): N 121.738 121.738 119.463 2.275 RESID 70 (K): HA 4.406 4.406 4.237 0.169 RESID 70 (K): C 176.165 176.165 176.308 -0.143 RESID 70 (K): CA 55.410 55.410 56.611 -1.201 RESID 70 (K): CB 32.500 32.500 32.951 -0.451 RESID 70 (K): H 7.675 7.675 7.642 0.033 RESID 71 (K): N 121.087 121.087 117.095 3.992 RESID 71 (K): HA 4.408 4.408 4.083 0.325 RESID 71 (K): C 176.134 176.134 175.079 1.055 RESID 71 (K): CA 56.605 56.605 57.202 -0.597 RESID 71 (K): CB 33.283 33.283 31.311 1.972 RESID 71 (K): H 7.739 7.739 8.202 -0.463 RESID 72 (R): N 122.147 122.147 119.346 2.801 RESID 72 (R): HA 4.584 4.584 4.611 -0.027 RESID 72 (R): C 175.217 175.217 174.251 0.966 RESID 72 (R): CA 55.041 55.041 53.830 1.211 RESID 72 (R): CB 32.354 32.354 32.033 0.321 RESID 72 (R): H 8.402 8.402 7.772 0.630 RESID 73 (K): N 121.242 121.242 119.458 1.784 RESID 73 (K): HA 4.899 4.899 4.588 0.311 RESID 73 (K): C 176.966 176.966 175.745 1.221 RESID 73 (K): CA 55.365 55.365 55.617 -0.252 RESID 73 (K): CB 34.631 34.631 34.493 0.138 RESID 73 (K): H 8.386 8.386 8.153 0.233 RESID 74 (D): N 122.007 122.007 118.569 3.438 RESID 74 (D): HA 4.651 4.651 4.658 -0.007 RESID 74 (D): C 177.401 177.401 176.538 0.863 RESID 74 (D): CA 52.840 52.840 55.615 -2.775 RESID 74 (D): CB 41.008 41.008 41.835 -0.827 RESID 74 (D): H 8.559 8.559 8.539 0.020 RESID 75 (N): N 116.263 116.263 115.487 0.776 RESID 75 (N): HA 4.535 4.535 4.728 -0.193 RESID 75 (N): C 175.944 175.944 174.197 1.747 RESID 75 (N): CA 54.877 54.877 53.368 1.509 RESID 75 (N): CB 38.110 38.110 39.213 -1.103 RESID 75 (N): H 8.414 8.414 8.102 0.312 RESID 76 (E): N 118.940 118.940 121.095 -2.155 RESID 76 (E): HA 4.393 4.393 4.460 -0.067 RESID 76 (E): C 176.512 176.512 176.545 -0.033 RESID 76 (E): CA 56.166 56.166 55.935 0.231 RESID 76 (E): CB 30.010 30.010 29.798 0.212 RESID 76 (E): H 8.133 8.133 8.340 -0.207 RESID 77 (G): N 108.056 108.056 108.606 -0.550 RESID 77 (G): C 174.193 174.193 174.213 -0.020 RESID 77 (G): CA 45.287 45.287 45.742 -0.455 RESID 77 (G): H 8.083 8.083 8.336 -0.253 RESID 78 (N): N 119.896 119.896 118.102 1.794 RESID 78 (N): HA 4.742 4.742 4.526 0.216 RESID 78 (N): C 175.006 175.006 174.239 0.767 RESID 78 (N): CA 52.827 52.827 53.657 -0.830 RESID 78 (N): CB 38.996 38.996 39.382 -0.386 RESID 78 (N): H 8.537 8.537 8.106 0.431 RESID 79 (E): N 121.648 121.648 117.509 4.139 RESID 79 (E): HA 4.471 4.471 4.525 -0.054 RESID 79 (E): C 176.268 176.268 175.900 0.368 RESID 79 (E): CA 56.610 56.610 56.015 0.595 RESID 79 (E): CB 30.307 30.307 31.817 -1.510 RESID 79 (E): H 8.674 8.674 8.262 0.412 RESID 80 (V): N 124.083 124.083 124.241 -0.158 RESID 80 (V): HA 4.248 4.248 4.316 -0.068 RESID 80 (V): C 175.537 175.537 176.607 -1.070 RESID 80 (V): CA 61.465 61.465 62.502 -1.037 RESID 80 (V): CB 33.553 33.553 32.771 0.782 RESID 80 (V): H 8.554 8.554 9.190 -0.636 RESID 81 (V): N 126.640 126.640 120.369 6.271 RESID 81 (V): HA 4.427 4.427 3.856 0.571 RESID 81 (V): CA 59.605 59.605 61.914 -2.309 RESID 81 (V): CB 32.876 32.876 31.183 1.693 RESID 81 (V): H 8.390 8.390 8.018 0.372 RESID 82 (P): HA 4.427 4.427 4.315 0.112 RESID 82 (P): C 176.034 176.034 175.935 0.099 RESID 82 (P): CA 62.710 62.710 63.744 -1.034 RESID 82 (P): CB 32.352 32.352 31.909 0.443 RESID 83 (K): N 121.719 121.719 122.184 -0.465 RESID 83 (K): HA 4.548 4.548 4.643 -0.095 RESID 83 (K): CA 53.856 53.856 53.305 0.551 RESID 83 (K): CB 32.330 32.330 32.297 0.033 RESID 83 (K): H 8.308 8.308 8.098 0.210 RESID 84 (P): HA 4.296 4.296 4.502 -0.206 RESID 84 (P): C 176.773 176.773 176.052 0.721 RESID 84 (P): CA 62.556 62.556 62.455 0.101 RESID 84 (P): CB 32.618 32.618 32.009 0.609 RESID 85 (Q): N 121.395 121.395 124.199 -2.804 RESID 85 (Q): HA 4.141 4.141 4.292 -0.151 RESID 85 (Q): C 174.940 174.940 174.882 0.058 RESID 85 (Q): CA 56.062 56.062 55.453 0.609 RESID 85 (Q): CB 29.730 29.730 29.298 0.432 RESID 85 (Q): H 8.464 8.464 8.507 -0.043 RESID 86 (R): N 121.035 121.035 123.896 -2.861 RESID 86 (R): HA 5.127 5.127 4.771 0.356 RESID 86 (R): C 175.052 175.052 175.629 -0.577 RESID 86 (R): CA 54.534 54.534 54.625 -0.091 RESID 86 (R): CB 33.333 33.333 32.477 0.856 RESID 86 (R): H 8.248 8.248 8.451 -0.203 RESID 87 (H): N 120.780 120.780 123.041 -2.261 RESID 87 (H): HA 4.682 4.682 4.536 0.146 RESID 87 (H): C 173.558 173.558 173.667 -0.109 RESID 87 (H): CA 54.192 54.192 54.955 -0.762 RESID 87 (H): CB 33.054 33.054 30.457 2.597 RESID 87 (H): H 8.659 8.659 9.109 -0.450 RESID 88 (M): N 126.780 126.780 123.330 3.450 RESID 88 (M): HA 5.283 5.283 4.829 0.454 RESID 88 (M): C 173.297 173.297 173.478 -0.181 RESID 88 (M): CA 54.835 54.835 54.168 0.667 RESID 88 (M): CB 35.794 35.794 35.099 0.695 RESID 88 (M): H 8.710 8.710 8.091 0.619 RESID 89 (F): N 122.543 122.543 122.762 -0.219 RESID 89 (F): HA 5.195 5.195 5.323 -0.128 RESID 89 (F): C 174.410 174.410 174.873 -0.463 RESID 89 (F): CA 56.379 56.379 55.605 0.774 RESID 89 (F): CB 44.189 44.189 41.955 2.234 RESID 89 (F): H 8.969 8.969 9.641 -0.672 RESID 90 (S): N 116.192 116.192 119.662 -3.470 RESID 90 (S): HA 5.696 5.696 4.908 0.788 RESID 90 (S): C 173.030 173.030 173.902 -0.872 RESID 90 (S): CA 56.771 56.771 57.907 -1.136 RESID 90 (S): CB 64.961 64.961 63.801 1.160 RESID 90 (S): H 8.657 8.657 8.675 -0.018 RESID 91 (F): N 120.710 120.710 124.977 -4.267 RESID 91 (F): HA 4.887 4.887 4.612 0.275 RESID 91 (F): C 174.442 174.442 175.431 -0.989 RESID 91 (F): CA 57.425 57.425 58.569 -1.145 RESID 91 (F): CB 43.392 43.392 40.700 2.692 RESID 91 (F): H 9.001 9.001 8.590 0.411 RESID 92 (N): N 115.967 115.967 118.932 -2.965 RESID 92 (N): HA 5.107 5.107 4.786 0.321 RESID 92 (N): C 174.835 174.835 173.937 0.898 RESID 92 (N): CA 52.251 52.251 52.910 -0.659 RESID 92 (N): CB 39.889 39.889 39.303 0.586 RESID 92 (N): H 9.093 9.093 8.953 0.140 RESID 93 (N): N 118.401 118.401 117.661 0.740 RESID 93 (N): HA 4.922 4.922 4.858 0.064 RESID 93 (N): C 174.524 174.524 174.353 0.171 RESID 93 (N): CA 53.013 53.013 53.251 -0.238 RESID 93 (N): CB 41.761 41.761 39.748 2.013 RESID 93 (N): H 7.252 7.252 8.057 -0.805 RESID 94 (R): N 129.175 129.175 124.820 4.355 RESID 94 (R): HA 3.865 3.865 4.020 -0.155 RESID 94 (R): C 176.797 176.797 177.840 -1.043 RESID 94 (R): CA 59.483 59.483 59.325 0.158 RESID 94 (R): CB 30.129 30.129 30.404 -0.275 RESID 94 (R): H 9.309 9.309 8.898 0.411 RESID 95 (T): N 115.594 115.594 115.339 0.255 RESID 95 (T): HA 4.021 4.021 4.156 -0.135 RESID 95 (T): C 176.735 176.735 176.393 0.342 RESID 95 (T): CA 66.430 66.430 66.021 0.409 RESID 95 (T): CB 68.357 68.357 68.363 -0.006 RESID 95 (T): H 7.973 7.973 7.774 0.199 RESID 96 (V): N 121.833 121.833 122.589 -0.756 RESID 96 (V): HA 3.783 3.783 3.775 0.008 RESID 96 (V): C 177.561 177.561 177.920 -0.359 RESID 96 (V): CA 66.125 66.125 66.902 -0.777 RESID 96 (V): CB 32.201 32.201 31.767 0.434 RESID 96 (V): H 7.565 7.565 7.297 0.268 RESID 97 (M): N 117.429 117.429 117.748 -0.319 RESID 97 (M): HA 4.551 4.551 3.378 1.173 RESID 97 (M): C 177.257 177.257 177.666 -0.409 RESID 97 (M): CA 59.753 59.753 58.741 1.012 RESID 97 (M): CB 32.515 32.515 31.393 1.122 RESID 97 (M): H 7.336 7.336 8.662 -1.326 RESID 98 (D): N 118.159 118.159 119.324 -1.165 RESID 98 (D): HA 4.315 4.315 4.268 0.047 RESID 98 (D): C 178.771 178.771 178.371 0.400 RESID 98 (D): CA 57.604 57.604 57.491 0.113 RESID 98 (D): CB 39.664 39.664 40.446 -0.782 RESID 98 (D): H 8.712 8.712 8.228 0.484 RESID 99 (N): N 120.354 120.354 116.935 3.419 RESID 99 (N): HA 4.480 4.480 4.529 -0.049 RESID 99 (N): C 178.232 178.232 177.291 0.941 RESID 99 (N): CA 56.300 56.300 55.323 0.977 RESID 99 (N): CB 38.448 38.448 39.331 -0.883 RESID 99 (N): H 8.084 8.084 7.530 0.554 RESID 100 (I): N 120.990 120.990 122.302 -1.312 RESID 100 (I): HA 3.637 3.637 4.004 -0.367 RESID 100 (I): C 177.463 177.463 177.666 -0.203 RESID 100 (I): CA 62.773 62.773 63.286 -0.513 RESID 100 (I): CB 35.467 35.467 37.701 -2.234 RESID 100 (I): H 8.017 8.017 8.048 -0.031 RESID 101 (K): N 120.814 120.814 120.162 0.652 RESID 101 (K): HA 3.635 3.635 3.867 -0.232 RESID 101 (K): C 177.365 177.365 178.968 -1.603 RESID 101 (K): CA 60.636 60.636 59.909 0.727 RESID 101 (K): CB 32.991 32.991 32.264 0.727 RESID 101 (K): H 8.944 8.944 8.442 0.502 RESID 102 (M): N 116.514 116.514 114.530 1.984 RESID 102 (M): HA 4.209 4.209 4.418 -0.209 RESID 102 (M): C 178.925 178.925 178.116 0.809 RESID 102 (M): CA 58.720 58.720 58.737 -0.017 RESID 102 (M): CB 32.299 32.299 32.325 -0.026 RESID 102 (M): H 8.123 8.123 7.524 0.599 RESID 103 (T): N 118.583 118.583 117.634 0.949 RESID 103 (T): HA 3.882 3.882 4.114 -0.232 RESID 103 (T): C 176.474 176.474 176.643 -0.169 RESID 103 (T): CA 66.489 66.489 66.772 -0.283 RESID 103 (T): CB 67.864 67.864 68.734 -0.869 RESID 103 (T): H 7.768 7.768 7.470 0.298 RESID 104 (L): N 119.575 119.575 121.738 -2.163 RESID 104 (L): HA 3.882 3.882 3.911 -0.029 RESID 104 (L): C 177.935 177.935 178.411 -0.476 RESID 104 (L): CA 57.976 57.976 58.862 -0.886 RESID 104 (L): CB 42.322 42.322 41.696 0.626 RESID 104 (L): H 8.537 8.537 8.806 -0.269 RESID 105 (Q): N 119.463 119.463 116.493 2.970 RESID 105 (Q): HA 3.709 3.709 3.874 -0.165 RESID 105 (Q): C 178.507 178.507 178.441 0.066 RESID 105 (Q): CA 59.740 59.740 58.607 1.133 RESID 105 (Q): CB 28.639 28.639 27.945 0.694 RESID 105 (Q): H 8.736 8.736 7.729 1.007 RESID 106 (Q): N 118.984 118.984 119.383 -0.399 RESID 106 (Q): HA 3.976 3.976 4.024 -0.048 RESID 106 (Q): C 178.454 178.454 178.050 0.404 RESID 106 (Q): CA 59.018 59.018 58.681 0.337 RESID 106 (Q): CB 28.452 28.452 28.587 -0.135 RESID 106 (Q): H 7.689 7.689 7.906 -0.217 RESID 107 (I): N 119.928 119.928 117.236 2.692 RESID 107 (I): HA 3.463 3.463 3.950 -0.487 RESID 107 (I): C 177.492 177.492 178.066 -0.574 RESID 107 (I): CA 65.442 65.442 63.999 1.443 RESID 107 (I): CB 39.495 39.495 38.659 0.836 RESID 107 (I): H 7.910 7.910 7.280 0.630 RESID 108 (I): N 117.958 117.958 121.347 -3.389 RESID 108 (I): HA 3.759 3.759 1.444 2.315 RESID 108 (I): C 178.625 178.625 177.750 0.875 RESID 108 (I): CA 65.579 65.579 65.083 0.496 RESID 108 (I): CB 38.252 38.252 36.499 1.753 RESID 108 (I): H 8.767 8.767 8.042 0.725 RESID 109 (S): N 113.450 113.450 114.359 -0.909 RESID 109 (S): HA 4.271 4.271 3.939 0.332 RESID 109 (S): C 175.966 175.966 176.439 -0.473 RESID 109 (S): CA 62.205 62.205 61.276 0.929 RESID 109 (S): CB 63.094 63.094 62.769 0.325 RESID 109 (S): H 7.797 7.797 8.335 -0.538 RESID 110 (R): N 120.739 120.739 120.321 0.418 RESID 110 (R): HA 4.119 4.119 4.129 -0.010 RESID 110 (R): C 179.056 179.056 179.303 -0.247 RESID 110 (R): CA 58.820 58.820 58.963 -0.143 RESID 110 (R): CB 29.799 29.799 30.317 -0.518 RESID 110 (R): H 7.450 7.450 8.157 -0.707 RESID 111 (Y): N 117.972 117.972 119.165 -1.193 RESID 111 (Y): HA 4.706 4.706 4.326 0.380 RESID 111 (Y): C 177.853 177.853 177.859 -0.006 RESID 111 (Y): CA 58.613 58.613 58.071 0.542 RESID 111 (Y): CB 37.308 37.308 37.407 -0.100 RESID 111 (Y): H 7.558 7.558 8.492 -0.934 RESID 112 (K): N 120.615 120.615 118.715 1.900 RESID 112 (K): HA 4.381 4.381 4.183 0.198 RESID 112 (K): C 177.893 177.893 177.980 -0.087 RESID 112 (K): CA 57.589 57.589 57.751 -0.162 RESID 112 (K): CB 32.603 32.603 31.847 0.756 RESID 112 (K): H 8.080 8.080 7.471 0.609 RESID 113 (D): N 120.325 120.325 120.115 0.210 RESID 113 (D): HA 4.644 4.644 4.526 0.118 RESID 113 (D): C 176.950 176.950 177.386 -0.436 RESID 113 (D): CA 55.263 55.263 56.346 -1.083 RESID 113 (D): CB 40.891 40.891 40.431 0.460 RESID 113 (D): H 8.191 8.191 8.414 -0.223 RESID 114 (A): N 122.906 122.906 120.409 2.497 RESID 114 (A): HA 4.348 4.348 4.351 -0.003 RESID 114 (A): C 178.055 178.055 177.886 0.169 RESID 114 (A): CA 53.174 53.174 52.114 1.060 RESID 114 (A): CB 19.100 19.100 19.649 -0.549 RESID 114 (A): H 7.900 7.900 7.586 0.314 N HA C CA CB H RESID 3 (H): 1.891 0.098 -0.219 0.151 0.494 0.027 RESID 4 (S): 0.947 0.416 0.708 -0.515 -0.613 0.502 RESID 5 (G): 0.934 ----- -1.087 -0.258 ----- -0.247 RESID 6 (A): 1.354 0.415 0.947 0.880 -0.771 0.115 RESID 7 (A): -2.898 0.409 1.021 1.336 1.849 0.620 RESID 8 (I): 5.800 -0.251 0.384 1.654 1.498 0.998 RESID 9 (F): 0.847 -0.054 -0.716 1.008 -0.112 -0.202 RESID 10 (E): -1.094 -0.578 -0.491 -0.256 -1.471 -0.102 RESID 11 (K): -4.953 -0.492 0.117 0.602 -1.439 -0.517 RESID 12 (V): 2.769 0.120 -0.357 0.205 -0.333 0.591 RESID 13 (S): 1.882 -0.578 1.207 1.786 -0.720 0.183 RESID 14 (G): -1.210 ----- -0.023 2.270 ----- -0.545 RESID 15 (I): 3.150 0.350 1.475 0.416 0.649 -0.055 RESID 16 (I): -0.140 0.370 -0.973 -0.196 2.126 0.358 RESID 17 (A): -4.108 0.129 -0.067 1.168 1.067 0.179 RESID 18 (I): -1.692 0.377 -1.532 -0.957 -0.169 0.536 RESID 19 (N): 1.807 0.259 0.301 -0.914 -0.182 0.269 RESID 20 (E): -0.635 0.567 -0.043 -2.270 0.795 0.826 RESID 21 (D): 3.377 0.078 -0.385 1.292 -0.304 0.493 RESID 22 (V): -2.879 0.003 -1.604 -1.433 0.333 -0.437 RESID 23 (S): 0.067 0.194 ----- -2.939 1.586 0.081 RESID 24 (P): ----- 0.356 -1.464 0.405 2.230 ----- RESID 25 (A): -1.864 0.236 -0.666 0.189 0.440 -0.187 RESID 26 (E): 0.417 -0.121 0.107 -1.488 -0.627 -0.132 RESID 27 (L): 1.173 0.239 0.008 0.175 0.208 -0.369 RESID 28 (T): 0.982 0.172 -0.522 -1.292 1.439 1.227 RESID 29 (W): -2.339 0.209 -0.511 -0.480 1.028 -0.262 RESID 30 (R): -4.100 0.202 -0.267 -0.283 -0.009 -1.529 RESID 31 (S): -1.953 0.810 1.148 -1.099 0.455 -0.616 RESID 32 (T): -1.588 -0.237 0.292 1.080 -0.420 0.335 RESID 33 (D): -1.932 0.010 0.375 0.402 0.379 0.392 RESID 34 (G): 1.641 ----- -1.129 0.017 ----- 0.517 RESID 35 (D): -1.618 -0.068 -0.744 -0.408 -0.516 -0.343 RESID 36 (K): 5.907 0.369 1.241 -0.052 0.968 0.136 RESID 37 (V): 1.713 0.014 1.157 -0.175 0.941 0.173 RESID 38 (H): 0.282 0.090 -1.481 1.098 0.490 0.237 RESID 39 (T): 4.508 -0.072 -0.364 0.012 0.700 -0.209 RESID 40 (V): 2.477 -0.228 0.872 0.606 -1.898 0.153 RESID 41 (V): 0.823 -0.412 2.409 4.074 0.542 0.288 RESID 42 (L): 1.119 -0.104 -1.712 1.217 -0.458 0.597 RESID 43 (S): -1.331 0.033 -1.259 -1.336 -2.103 -1.262 RESID 44 (T): -5.816 0.353 -2.058 -2.806 1.037 -0.252 RESID 45 (I): -3.380 0.006 -2.179 -3.540 0.671 -1.030 RESID 46 (D): -1.485 0.288 -0.095 -1.514 2.763 0.414 RESID 47 (K): -0.282 0.253 -1.251 -0.733 2.239 0.179 RESID 48 (L): 1.756 0.070 -1.768 -1.268 2.306 0.575 RESID 49 (Q): -5.132 0.797 0.773 -1.166 1.345 -0.065 RESID 50 (A): -3.267 0.669 0.884 -0.357 1.875 0.987 RESID 51 (T): -1.488 0.357 ----- -2.673 -0.429 -0.703 RESID 52 (P): ----- 0.010 1.048 0.398 -0.365 ----- RESID 53 (A): 3.967 -0.022 -1.666 -0.022 -0.528 0.530 RESID 54 (S): -3.154 -0.321 0.850 0.614 0.138 -0.344 RESID 55 (S): -0.080 -0.005 -0.219 -0.574 0.211 -0.258 RESID 56 (E): -0.194 0.034 1.471 -0.394 -0.457 0.082 RESID 57 (K): 3.442 -0.264 0.509 1.372 -0.862 0.748 RESID 58 (M): 4.232 -0.367 -1.514 -0.089 1.123 0.167 RESID 59 (M): -1.494 0.654 0.630 -0.558 1.742 -0.991 RESID 60 (L): -5.088 0.428 0.797 -0.687 1.411 -0.624 RESID 61 (R): -0.860 -0.295 -0.576 -0.110 -0.094 -0.355 RESID 62 (L): 1.363 -0.025 -0.483 0.032 -1.454 -0.192 RESID 63 (I): -1.280 0.434 0.111 -0.301 0.280 0.004 RESID 64 (G): 5.167 ----- -0.801 1.717 ----- 1.006 RESID 65 (K): -7.564 -0.103 1.450 -0.532 2.296 0.324 RESID 66 (V): -2.398 -0.134 -0.390 0.895 -0.555 0.012 RESID 67 (D): 2.500 -0.082 -0.036 -0.042 0.362 -0.027 RESID 68 (E): 6.835 0.069 -0.003 -0.747 0.711 0.488 RESID 69 (S): 1.000 0.087 -0.242 -0.328 0.304 0.182 RESID 70 (K): 2.275 0.169 -0.143 -1.201 -0.451 0.033 RESID 71 (K): 3.992 0.325 1.055 -0.597 1.972 -0.463 RESID 72 (R): 2.801 -0.027 0.966 1.211 0.321 0.630 RESID 73 (K): 1.784 0.311 1.221 -0.252 0.138 0.233 RESID 74 (D): 3.438 -0.007 0.863 -2.775 -0.827 0.020 RESID 75 (N): 0.776 -0.193 1.747 1.509 -1.103 0.312 RESID 76 (E): -2.155 -0.067 -0.033 0.231 0.212 -0.207 RESID 77 (G): -0.550 ----- -0.020 -0.455 ----- -0.253 RESID 78 (N): 1.794 0.216 0.767 -0.830 -0.386 0.431 RESID 79 (E): 4.139 -0.054 0.368 0.595 -1.510 0.412 RESID 80 (V): -0.158 -0.068 -1.070 -1.037 0.782 -0.636 RESID 81 (V): 6.271 0.571 ----- -2.309 1.693 0.372 RESID 82 (P): ----- 0.112 0.099 -1.034 0.443 ----- RESID 83 (K): -0.465 -0.095 ----- 0.551 0.033 0.210 RESID 84 (P): ----- -0.206 0.721 0.101 0.609 ----- RESID 85 (Q): -2.804 -0.151 0.058 0.609 0.432 -0.043 RESID 86 (R): -2.861 0.356 -0.577 -0.091 0.856 -0.203 RESID 87 (H): -2.261 0.146 -0.109 -0.762 2.597 -0.450 RESID 88 (M): 3.450 0.454 -0.181 0.667 0.695 0.619 RESID 89 (F): -0.219 -0.128 -0.463 0.774 2.234 -0.672 RESID 90 (S): -3.470 0.788 -0.872 -1.136 1.160 -0.018 RESID 91 (F): -4.267 0.275 -0.989 -1.145 2.692 0.411 RESID 92 (N): -2.965 0.321 0.898 -0.659 0.586 0.140 RESID 93 (N): 0.740 0.064 0.171 -0.238 2.013 -0.805 RESID 94 (R): 4.355 -0.155 -1.043 0.158 -0.275 0.411 RESID 95 (T): 0.255 -0.135 0.342 0.409 -0.006 0.199 RESID 96 (V): -0.756 0.008 -0.359 -0.777 0.434 0.268 RESID 97 (M): -0.319 1.173 -0.409 1.012 1.122 -1.326 RESID 98 (D): -1.165 0.047 0.400 0.113 -0.782 0.484 RESID 99 (N): 3.419 -0.049 0.941 0.977 -0.883 0.554 RESID 100 (I): -1.312 -0.367 -0.203 -0.513 -2.234 -0.031 RESID 101 (K): 0.652 -0.232 -1.603 0.727 0.727 0.502 RESID 102 (M): 1.984 -0.209 0.809 -0.017 -0.026 0.599 RESID 103 (T): 0.949 -0.232 -0.169 -0.283 -0.869 0.298 RESID 104 (L): -2.163 -0.029 -0.476 -0.886 0.626 -0.269 RESID 105 (Q): 2.970 -0.165 0.066 1.133 0.694 1.007 RESID 106 (Q): -0.399 -0.048 0.404 0.337 -0.135 -0.217 RESID 107 (I): 2.692 -0.487 -0.574 1.443 0.836 0.630 RESID 108 (I): -3.389 2.315 0.875 0.496 1.753 0.725 RESID 109 (S): -0.909 0.332 -0.473 0.929 0.325 -0.538 RESID 110 (R): 0.418 -0.010 -0.247 -0.143 -0.518 -0.707 RESID 111 (Y): -1.193 0.380 -0.006 0.542 -0.100 -0.934 RESID 112 (K): 1.900 0.198 -0.087 -0.162 0.756 0.609 RESID 113 (D): 0.210 0.118 -0.436 -1.083 0.460 -0.223 RESID 114 (A): 2.497 -0.003 0.169 1.060 -0.549 0.314 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 109 Average Difference: -0.135 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 118 Average Difference: -0.102 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 109 Average Difference: 0.055 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 113 Average Difference: 0.102 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 108 Average Difference: -0.376 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 109 Average Difference: -0.055 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 113.859 -0.804 RESID 2 (S): HA 4.418 4.418 4.467 -0.049 RESID 2 (S): C 174.994 174.994 175.048 -0.054 RESID 2 (S): CA 58.540 58.540 58.725 -0.185 RESID 2 (S): CB 63.748 63.748 63.772 -0.023 RESID 2 (S): H 8.061 8.061 8.135 -0.074 RESID 3 (H): N 119.062 119.062 118.176 0.886 RESID 3 (H): HA 4.735 4.735 4.507 0.228 RESID 3 (H): C 173.417 173.417 174.003 -0.586 RESID 3 (H): CA 55.304 55.304 56.538 -1.234 RESID 3 (H): CB 29.547 29.547 29.388 0.159 RESID 3 (H): H 8.410 8.410 8.250 0.160 RESID 4 (S): N 113.520 113.520 112.190 1.330 RESID 4 (S): HA 5.516 5.516 4.997 0.519 RESID 4 (S): C 173.602 173.602 172.691 0.911 RESID 4 (S): CA 57.005 57.005 57.263 -0.258 RESID 4 (S): CB 65.989 65.989 66.693 -0.704 RESID 4 (S): H 7.817 7.817 7.596 0.221 RESID 5 (G): N 106.959 106.959 105.837 1.122 RESID 5 (G): C 171.058 171.058 171.880 -0.822 RESID 5 (G): CA 45.471 45.471 45.675 -0.204 RESID 5 (G): H 8.356 8.356 8.786 -0.430 RESID 6 (A): N 125.264 125.264 123.534 1.730 RESID 6 (A): HA 4.961 4.961 4.494 0.467 RESID 6 (A): C 176.831 176.831 175.785 1.046 RESID 6 (A): CA 52.745 52.745 51.675 1.070 RESID 6 (A): CB 19.380 19.380 20.116 -0.736 RESID 6 (A): H 8.641 8.641 8.360 0.281 RESID 7 (A): N 119.937 119.937 122.842 -2.905 RESID 7 (A): HA 4.655 4.655 4.458 0.197 RESID 7 (A): C 176.683 176.683 175.708 0.975 RESID 7 (A): CA 51.745 51.745 50.727 1.018 RESID 7 (A): CB 24.037 24.037 22.572 1.465 RESID 7 (A): H 8.370 8.370 7.820 0.550 RESID 8 (I): N 125.430 125.430 119.610 5.820 RESID 8 (I): HA 4.995 4.995 5.255 -0.260 RESID 8 (I): C 175.310 175.310 175.004 0.306 RESID 8 (I): CA 59.952 59.952 58.391 1.562 RESID 8 (I): CB 39.687 39.687 38.347 1.340 RESID 8 (I): H 9.349 9.349 8.403 0.946 RESID 9 (F): N 128.906 128.906 127.726 1.180 RESID 9 (F): HA 4.292 4.292 4.410 -0.118 RESID 9 (F): C 173.925 173.925 174.555 -0.630 RESID 9 (F): CA 56.271 56.271 55.436 0.835 RESID 9 (F): CB 39.567 39.567 40.160 -0.593 RESID 9 (F): H 8.450 8.450 8.761 -0.311 RESID 10 (E): N 126.509 126.509 127.564 -1.055 RESID 10 (E): HA 3.204 3.204 3.767 -0.563 RESID 10 (E): C 175.157 175.157 175.871 -0.714 RESID 10 (E): CA 56.779 56.779 57.086 -0.307 RESID 10 (E): CB 26.449 26.449 27.908 -1.459 RESID 10 (E): H 8.749 8.749 8.759 -0.010 RESID 11 (K): N 105.729 105.729 114.074 -8.345 RESID 11 (K): HA 3.403 3.403 3.987 -0.584 RESID 11 (K): C 175.543 175.543 175.409 0.134 RESID 11 (K): CA 58.554 58.554 57.623 0.931 RESID 11 (K): CB 30.177 30.177 31.970 -1.793 RESID 11 (K): H 7.931 7.931 8.516 -0.585 RESID 12 (V): N 123.753 123.753 120.338 3.415 RESID 12 (V): HA 4.417 4.417 4.332 0.085 RESID 12 (V): C 175.120 175.120 175.020 0.100 RESID 12 (V): CA 61.772 61.772 61.210 0.562 RESID 12 (V): CB 34.281 34.281 34.476 -0.195 RESID 12 (V): H 7.901 7.901 7.242 0.659 RESID 13 (S): N 121.941 121.941 120.126 1.815 RESID 13 (S): HA 4.627 4.627 5.123 -0.496 RESID 13 (S): C 175.339 175.339 174.031 1.308 RESID 13 (S): CA 59.813 59.813 58.041 1.772 RESID 13 (S): CB 63.763 63.763 64.140 -0.377 RESID 13 (S): H 8.876 8.876 8.656 0.220 RESID 14 (G): N 113.199 113.199 113.647 -0.448 RESID 14 (G): C 172.742 172.742 172.730 0.012 RESID 14 (G): CA 46.520 46.520 44.431 2.089 RESID 14 (G): H 8.277 8.277 8.601 -0.324 RESID 15 (I): N 123.240 123.240 120.223 3.017 RESID 15 (I): HA 4.810 4.810 4.438 0.372 RESID 15 (I): C 175.370 175.370 173.675 1.695 RESID 15 (I): CA 59.320 59.320 58.798 0.522 RESID 15 (I): CB 41.606 41.606 41.045 0.561 RESID 15 (I): H 8.298 8.298 8.296 0.002 RESID 16 (I): N 127.865 127.865 126.337 1.528 RESID 16 (I): HA 5.000 5.000 4.519 0.481 RESID 16 (I): C 173.119 173.119 174.017 -0.898 RESID 16 (I): CA 59.755 59.755 59.631 0.124 RESID 16 (I): CB 41.868 41.868 40.701 1.167 RESID 16 (I): H 9.428 9.428 8.976 0.452 RESID 17 (A): N 127.742 127.742 130.047 -2.305 RESID 17 (A): HA 5.074 5.074 4.903 0.171 RESID 17 (A): C 176.203 176.203 176.086 0.117 RESID 17 (A): CA 51.391 51.391 51.047 0.344 RESID 17 (A): CB 22.190 22.190 21.609 0.581 RESID 17 (A): H 8.966 8.966 8.004 0.962 RESID 18 (I): N 122.269 122.269 124.207 -1.938 RESID 18 (I): HA 4.621 4.621 4.193 0.428 RESID 18 (I): C 174.306 174.306 175.692 -1.386 RESID 18 (I): CA 60.500 60.500 61.271 -0.771 RESID 18 (I): CB 39.147 39.147 38.941 0.206 RESID 18 (I): H 8.672 8.672 8.548 0.124 RESID 19 (N): N 127.575 127.575 125.110 2.465 RESID 19 (N): HA 5.062 5.062 4.821 0.241 RESID 19 (N): C 174.730 174.730 174.844 -0.114 RESID 19 (N): CA 51.729 51.729 52.354 -0.625 RESID 19 (N): CB 39.496 39.496 40.008 -0.512 RESID 19 (N): H 9.350 9.350 8.877 0.473 RESID 20 (E): N 121.547 121.547 123.862 -2.315 RESID 20 (E): HA 4.677 4.677 4.205 0.472 RESID 20 (E): C 176.091 176.091 176.163 -0.072 RESID 20 (E): CA 55.802 55.802 57.594 -1.792 RESID 20 (E): CB 30.672 30.672 29.691 0.981 RESID 20 (E): H 9.037 9.037 8.404 0.633 RESID 21 (D): N 121.086 121.086 117.192 3.894 RESID 21 (D): HA 4.629 4.629 4.571 0.058 RESID 21 (D): C 175.651 175.651 176.040 -0.389 RESID 21 (D): CA 55.499 55.499 54.379 1.121 RESID 21 (D): CB 40.550 40.550 40.779 -0.230 RESID 21 (D): H 8.706 8.706 8.181 0.525 RESID 22 (V): N 113.108 113.108 117.377 -4.269 RESID 22 (V): HA 4.316 4.316 4.353 -0.037 RESID 22 (V): C 173.407 173.407 174.636 -1.229 RESID 22 (V): CA 59.153 59.153 60.346 -1.192 RESID 22 (V): CB 34.029 34.029 33.311 0.718 RESID 22 (V): H 6.819 6.819 7.280 -0.461 RESID 23 (S): N 115.009 115.009 113.159 1.850 RESID 23 (S): HA 4.735 4.735 4.661 0.074 RESID 23 (S): CA 53.848 53.848 57.126 -3.278 RESID 23 (S): CB 64.810 64.810 63.033 1.776 RESID 23 (S): H 8.032 8.032 8.034 -0.002 RESID 24 (P): HA 4.784 4.784 4.347 0.437 RESID 24 (P): C 174.825 174.825 175.972 -1.147 RESID 24 (P): CA 62.848 62.848 62.031 0.818 RESID 24 (P): CB 34.801 34.801 31.917 2.884 RESID 25 (A): N 120.477 120.477 121.778 -1.301 RESID 25 (A): HA 4.515 4.515 4.318 0.197 RESID 25 (A): C 175.878 175.878 176.863 -0.985 RESID 25 (A): CA 52.608 52.608 52.322 0.286 RESID 25 (A): CB 20.454 20.454 20.100 0.354 RESID 25 (A): H 8.013 8.013 8.225 -0.212 RESID 26 (E): N 115.417 115.417 114.542 0.875 RESID 26 (E): HA 5.071 5.071 5.173 -0.102 RESID 26 (E): C 174.599 174.599 174.951 -0.352 RESID 26 (E): CA 53.987 53.987 55.598 -1.611 RESID 26 (E): CB 34.265 34.265 32.597 1.668 RESID 26 (E): H 7.821 7.821 7.977 -0.156 RESID 27 (L): N 124.622 124.622 122.219 2.403 RESID 27 (L): HA 5.038 5.038 5.291 -0.253 RESID 27 (L): C 174.704 174.704 176.001 -1.297 RESID 27 (L): CA 53.757 53.757 53.484 0.272 RESID 27 (L): CB 45.646 45.646 44.211 1.435 RESID 27 (L): H 8.863 8.863 8.973 -0.110 RESID 28 (T): N 121.755 121.755 121.835 -0.080 RESID 28 (T): HA 5.152 5.152 4.969 0.183 RESID 28 (T): C 172.573 172.573 173.439 -0.866 RESID 28 (T): CA 61.452 61.452 62.847 -1.395 RESID 28 (T): CB 71.480 71.480 69.514 1.966 RESID 28 (T): H 9.276 9.276 9.113 0.163 RESID 29 (W): N 128.764 128.764 131.278 -2.514 RESID 29 (W): HA 5.448 5.448 4.923 0.525 RESID 29 (W): C 173.881 173.881 174.338 -0.457 RESID 29 (W): CA 55.790 55.790 56.253 -0.463 RESID 29 (W): CB 32.330 32.330 30.939 1.391 RESID 29 (W): H 9.383 9.383 9.560 -0.177 RESID 30 (R): N 126.417 126.417 129.886 -3.469 RESID 30 (R): HA 4.807 4.807 4.594 0.213 RESID 30 (R): C 174.712 174.712 175.497 -0.785 RESID 30 (R): CA 53.468 53.468 53.688 -0.220 RESID 30 (R): CB 33.818 33.818 33.684 0.134 RESID 30 (R): H 7.579 7.579 9.145 -1.566 RESID 31 (S): N 118.415 118.415 121.975 -3.560 RESID 31 (S): HA 4.480 4.480 3.688 0.792 RESID 31 (S): C 176.360 176.360 174.998 1.362 RESID 31 (S): CA 58.070 58.070 60.378 -2.308 RESID 31 (S): CB 64.272 64.272 63.543 0.729 RESID 31 (S): H 8.078 8.078 8.740 -0.662 RESID 32 (T): N 119.175 119.175 117.171 2.004 RESID 32 (T): HA 3.847 3.847 4.159 -0.312 RESID 32 (T): C 175.602 175.602 175.601 0.001 RESID 32 (T): CA 66.265 66.265 65.550 0.715 RESID 32 (T): CB 68.557 68.557 68.967 -0.410 RESID 32 (T): H 8.520 8.520 8.331 0.189 RESID 33 (D): N 117.286 117.286 119.601 -2.315 RESID 33 (D): HA 4.617 4.617 4.643 -0.026 RESID 33 (D): C 177.056 177.056 176.268 0.788 RESID 33 (D): CA 54.225 54.225 53.780 0.445 RESID 33 (D): CB 40.878 40.878 41.006 -0.128 RESID 33 (D): H 8.223 8.223 8.252 -0.029 RESID 34 (G): N 109.197 109.197 107.218 1.979 RESID 34 (G): C 173.762 173.762 174.720 -0.958 RESID 34 (G): CA 45.399 45.399 45.216 0.183 RESID 34 (G): H 7.914 7.914 7.833 0.081 RESID 35 (D): N 118.081 118.081 118.493 -0.412 RESID 35 (D): HA 4.519 4.519 4.570 -0.051 RESID 35 (D): C 175.366 175.366 176.334 -0.968 RESID 35 (D): CA 54.860 54.860 54.966 -0.106 RESID 35 (D): CB 40.973 40.973 40.986 -0.013 RESID 35 (D): H 8.238 8.238 8.514 -0.276 RESID 36 (K): N 120.362 120.362 116.225 4.137 RESID 36 (K): HA 4.834 4.834 4.371 0.463 RESID 36 (K): C 174.568 174.568 173.544 1.024 RESID 36 (K): CA 55.536 55.536 55.609 -0.073 RESID 36 (K): CB 35.779 35.779 34.917 0.862 RESID 36 (K): H 7.749 7.749 7.758 -0.009 RESID 37 (V): N 121.758 121.758 119.685 2.073 RESID 37 (V): HA 5.271 5.271 5.375 -0.104 RESID 37 (V): C 175.209 175.209 174.167 1.042 RESID 37 (V): CA 60.263 60.263 60.186 0.077 RESID 37 (V): CB 35.983 35.983 35.307 0.676 RESID 37 (V): H 8.526 8.526 8.365 0.161 RESID 38 (H): N 126.087 126.087 124.877 1.210 RESID 38 (H): HA 5.021 5.021 4.887 0.134 RESID 38 (H): C 173.116 173.116 174.313 -1.197 RESID 38 (H): CA 55.808 55.808 54.970 0.838 RESID 38 (H): CB 32.983 32.983 32.705 0.278 RESID 38 (H): H 9.633 9.633 9.515 0.117 RESID 39 (T): N 124.455 124.455 121.239 3.216 RESID 39 (T): HA 5.155 5.155 4.940 0.215 RESID 39 (T): C 173.102 173.102 173.482 -0.380 RESID 39 (T): CA 61.637 61.637 61.631 0.006 RESID 39 (T): CB 70.716 70.716 69.316 1.400 RESID 39 (T): H 8.415 8.415 8.583 -0.168 RESID 40 (V): N 126.066 126.066 125.908 0.158 RESID 40 (V): HA 3.953 3.953 4.193 -0.240 RESID 40 (V): C 174.693 174.693 174.063 0.630 RESID 40 (V): CA 60.348 60.348 59.743 0.605 RESID 40 (V): CB 34.274 34.274 35.573 -1.299 RESID 40 (V): H 9.387 9.387 9.238 0.149 RESID 41 (V): N 129.775 129.775 128.611 1.164 RESID 41 (V): HA 3.988 3.988 4.496 -0.508 RESID 41 (V): C 179.424 179.424 176.718 2.706 RESID 41 (V): CA 63.744 63.744 60.017 3.727 RESID 41 (V): CB 30.951 30.951 30.608 0.343 RESID 41 (V): H 9.021 9.021 8.700 0.321 RESID 42 (L): N 129.645 129.645 127.999 1.646 RESID 42 (L): HA 3.973 3.973 4.102 -0.129 RESID 42 (L): C 176.259 176.259 178.004 -1.745 RESID 42 (L): CA 58.643 58.643 57.475 1.168 RESID 42 (L): CB 40.828 40.828 41.339 -0.511 RESID 42 (L): H 9.147 9.147 8.574 0.573 RESID 43 (S): N 110.158 110.158 111.860 -1.702 RESID 43 (S): HA 4.310 4.310 4.165 0.145 RESID 43 (S): C 175.263 175.263 175.816 -0.553 RESID 43 (S): CA 59.620 59.620 60.736 -1.116 RESID 43 (S): CB 61.543 61.543 63.920 -2.377 RESID 43 (S): H 7.006 7.006 8.108 -1.102 RESID 44 (T): N 110.206 110.206 114.758 -4.552 RESID 44 (T): HA 4.504 4.504 4.179 0.325 RESID 44 (T): C 173.489 173.489 176.121 -2.632 RESID 44 (T): CA 62.024 62.024 64.189 -2.165 RESID 44 (T): CB 69.805 69.805 68.860 0.945 RESID 44 (T): H 7.571 7.571 7.649 -0.077 RESID 45 (I): N 120.322 120.322 123.774 -3.452 RESID 45 (I): HA 4.267 4.267 4.170 0.097 RESID 45 (I): C 174.103 174.103 175.836 -1.733 RESID 45 (I): CA 57.970 57.970 61.103 -3.133 RESID 45 (I): CB 36.560 36.560 35.816 0.744 RESID 45 (I): H 6.975 6.975 7.953 -0.978 RESID 46 (D): N 126.492 126.492 127.400 -0.908 RESID 46 (D): HA 4.711 4.711 4.392 0.319 RESID 46 (D): C 175.431 175.431 175.756 -0.325 RESID 46 (D): CA 54.833 54.833 56.347 -1.514 RESID 46 (D): CB 44.535 44.535 41.828 2.707 RESID 46 (D): H 9.262 9.262 8.595 0.667 RESID 47 (K): N 112.726 112.726 113.528 -0.802 RESID 47 (K): HA 4.707 4.707 4.407 0.300 RESID 47 (K): C 172.673 172.673 173.563 -0.890 RESID 47 (K): CA 54.821 54.821 55.301 -0.480 RESID 47 (K): CB 36.609 36.609 34.062 2.547 RESID 47 (K): H 7.572 7.572 7.459 0.113 RESID 48 (L): N 124.840 124.840 122.846 1.994 RESID 48 (L): HA 5.051 5.051 4.776 0.275 RESID 48 (L): C 173.965 173.965 175.812 -1.847 RESID 48 (L): CA 53.020 53.020 54.167 -1.147 RESID 48 (L): CB 45.564 45.564 43.258 2.306 RESID 48 (L): H 9.013 9.013 8.573 0.440 RESID 49 (Q): N 121.648 121.648 125.844 -4.196 RESID 49 (Q): HA 5.518 5.518 4.746 0.772 RESID 49 (Q): C 174.700 174.700 173.779 0.921 RESID 49 (Q): CA 53.599 53.599 54.284 -0.685 RESID 49 (Q): CB 34.026 34.026 33.440 0.586 RESID 49 (Q): H 9.260 9.260 9.425 -0.165 RESID 50 (A): N 122.020 122.020 124.522 -2.502 RESID 50 (A): HA 5.747 5.747 5.088 0.659 RESID 50 (A): C 177.167 177.167 176.055 1.112 RESID 50 (A): CA 50.592 50.592 50.957 -0.365 RESID 50 (A): CB 24.363 24.363 22.314 2.049 RESID 50 (A): H 9.286 9.286 8.330 0.956 RESID 51 (T): N 114.222 114.222 115.699 -1.477 RESID 51 (T): HA 4.735 4.735 4.364 0.371 RESID 51 (T): CA 59.228 59.228 61.002 -1.774 RESID 51 (T): CB 67.954 67.954 68.597 -0.643 RESID 51 (T): H 8.340 8.340 8.555 -0.215 RESID 52 (P): HA 4.570 4.570 4.398 0.172 RESID 52 (P): C 178.621 178.621 177.191 1.430 RESID 52 (P): CA 62.428 62.428 62.360 0.068 RESID 52 (P): CB 32.719 32.719 32.216 0.503 RESID 53 (A): N 126.566 126.566 123.481 3.085 RESID 53 (A): HA 4.055 4.055 4.088 -0.033 RESID 53 (A): C 177.578 177.578 178.605 -1.027 RESID 53 (A): CA 54.820 54.820 54.590 0.230 RESID 53 (A): CB 17.857 17.857 18.563 -0.706 RESID 53 (A): H 9.109 9.109 8.487 0.622 RESID 54 (S): N 107.184 107.184 111.810 -4.626 RESID 54 (S): HA 4.235 4.235 4.323 -0.088 RESID 54 (S): C 174.838 174.838 174.518 0.320 RESID 54 (S): CA 58.116 58.116 59.506 -1.390 RESID 54 (S): CB 63.021 63.021 62.979 0.042 RESID 54 (S): H 7.595 7.595 8.338 -0.743 RESID 55 (S): N 117.098 117.098 116.775 0.323 RESID 55 (S): HA 4.484 4.484 4.523 -0.039 RESID 55 (S): C 174.833 174.833 174.940 -0.107 RESID 55 (S): CA 57.510 57.510 57.768 -0.258 RESID 55 (S): CB 64.121 64.121 64.285 -0.164 RESID 55 (S): H 7.613 7.613 7.433 0.180 RESID 56 (E): N 125.258 125.258 122.172 3.086 RESID 56 (E): HA 4.129 4.129 4.046 0.083 RESID 56 (E): C 177.852 177.852 176.225 1.627 RESID 56 (E): CA 57.612 57.612 58.345 -0.733 RESID 56 (E): CB 29.424 29.424 29.877 -0.453 RESID 56 (E): H 8.849 8.849 8.800 0.049 RESID 57 (K): N 119.058 119.058 118.799 0.259 RESID 57 (K): HA 4.299 4.299 4.300 -0.001 RESID 57 (K): C 175.699 175.699 176.231 -0.532 RESID 57 (K): CA 55.645 55.645 55.544 0.101 RESID 57 (K): CB 33.270 33.270 32.181 1.089 RESID 57 (K): H 8.060 8.060 7.745 0.315 RESID 58 (M): N 123.967 123.967 123.218 0.749 RESID 58 (M): HA 4.345 4.345 5.044 -0.699 RESID 58 (M): C 174.213 174.213 174.632 -0.419 RESID 58 (M): CA 55.170 55.170 53.669 1.501 RESID 58 (M): CB 35.330 35.330 31.733 3.598 RESID 58 (M): H 8.828 8.828 8.791 0.037 RESID 59 (M): N 120.929 120.929 122.123 -1.194 RESID 59 (M): HA 5.905 5.905 5.319 0.586 RESID 59 (M): C 174.521 174.521 173.942 0.579 RESID 59 (M): CA 55.038 55.038 55.328 -0.290 RESID 59 (M): CB 39.549 39.549 37.906 1.643 RESID 59 (M): H 8.528 8.528 9.183 -0.655 RESID 60 (L): N 117.623 117.623 121.326 -3.703 RESID 60 (L): HA 5.665 5.665 5.049 0.616 RESID 60 (L): C 175.763 175.763 175.143 0.620 RESID 60 (L): CA 53.185 53.185 53.728 -0.543 RESID 60 (L): CB 47.561 47.561 45.022 2.539 RESID 60 (L): H 9.052 9.052 9.518 -0.466 RESID 61 (R): N 120.407 120.407 121.527 -1.120 RESID 61 (R): HA 5.471 5.471 5.677 -0.206 RESID 61 (R): C 173.286 173.286 174.100 -0.814 RESID 61 (R): CA 54.931 54.931 54.876 0.055 RESID 61 (R): CB 35.335 35.335 35.228 0.107 RESID 61 (R): H 9.180 9.180 9.556 -0.376 RESID 62 (L): N 126.471 126.471 126.042 0.429 RESID 62 (L): HA 5.198 5.198 5.234 -0.036 RESID 62 (L): C 175.447 175.447 175.974 -0.527 RESID 62 (L): CA 54.408 54.408 54.290 0.118 RESID 62 (L): CB 43.433 43.433 44.338 -0.905 RESID 62 (L): H 9.203 9.203 8.916 0.287 RESID 63 (I): N 123.282 123.282 123.003 0.279 RESID 63 (I): HA 4.697 4.697 4.413 0.284 RESID 63 (I): C 176.525 176.525 176.827 -0.302 RESID 63 (I): CA 59.676 59.676 59.394 0.282 RESID 63 (I): CB 38.705 38.705 37.848 0.857 RESID 63 (I): H 8.983 8.983 8.317 0.666 RESID 64 (G): N 115.647 115.647 111.305 4.342 RESID 64 (G): C 172.300 172.300 172.675 -0.375 RESID 64 (G): CA 45.662 45.662 43.338 2.324 RESID 64 (G): H 9.372 9.372 8.885 0.487 RESID 65 (K): N 119.107 119.107 119.671 -0.564 RESID 65 (K): HA 4.306 4.306 4.582 -0.276 RESID 65 (K): C 177.404 177.404 175.435 1.969 RESID 65 (K): CA 56.501 56.501 55.291 1.210 RESID 65 (K): CB 34.418 34.418 34.183 0.235 RESID 65 (K): H 8.289 8.289 8.309 -0.020 RESID 66 (V): N 122.231 122.231 122.773 -0.542 RESID 66 (V): HA 4.079 4.079 4.220 -0.141 RESID 66 (V): C 175.253 175.253 175.211 0.042 RESID 66 (V): CA 62.136 62.136 61.727 0.409 RESID 66 (V): CB 33.284 33.284 33.693 -0.409 RESID 66 (V): H 8.607 8.607 8.156 0.451 RESID 67 (D): N 125.538 125.538 124.115 1.423 RESID 67 (D): HA 4.699 4.699 4.773 -0.074 RESID 67 (D): C 176.601 176.601 174.900 1.701 RESID 67 (D): CA 53.058 53.058 53.948 -0.890 RESID 67 (D): CB 40.872 40.872 41.314 -0.442 RESID 67 (D): H 8.457 8.457 8.346 0.111 RESID 68 (E): N 124.433 124.433 118.432 6.001 RESID 68 (E): HA 4.124 4.124 3.969 0.155 RESID 68 (E): C 177.344 177.344 175.803 1.541 RESID 68 (E): CA 57.635 57.635 57.718 -0.083 RESID 68 (E): CB 29.680 29.680 28.981 0.699 RESID 68 (E): H 8.712 8.712 8.448 0.264 RESID 69 (S): N 115.596 115.596 112.544 3.052 RESID 69 (S): HA 4.328 4.328 4.328 0.000 RESID 69 (S): C 175.180 175.180 175.623 -0.443 RESID 69 (S): CA 60.146 60.146 59.292 0.854 RESID 69 (S): CB 63.383 63.383 63.489 -0.106 RESID 69 (S): H 8.467 8.467 8.224 0.243 RESID 70 (K): N 121.738 121.738 122.197 -0.459 RESID 70 (K): HA 4.406 4.406 4.092 0.314 RESID 70 (K): C 176.165 176.165 175.853 0.312 RESID 70 (K): CA 55.410 55.410 56.415 -1.005 RESID 70 (K): CB 32.500 32.500 32.569 -0.069 RESID 70 (K): H 7.675 7.675 8.070 -0.395 RESID 71 (K): N 121.087 121.087 115.762 5.325 RESID 71 (K): HA 4.408 4.408 4.150 0.258 RESID 71 (K): C 176.134 176.134 175.557 0.577 RESID 71 (K): CA 56.605 56.605 56.812 -0.207 RESID 71 (K): CB 33.283 33.283 30.635 2.648 RESID 71 (K): H 7.739 7.739 8.307 -0.568 RESID 72 (R): N 122.147 122.147 121.849 0.298 RESID 72 (R): HA 4.584 4.584 4.638 -0.054 RESID 72 (R): C 175.217 175.217 175.503 -0.286 RESID 72 (R): CA 55.041 55.041 53.853 1.188 RESID 72 (R): CB 32.354 32.354 32.448 -0.094 RESID 72 (R): H 8.402 8.402 8.901 -0.499 RESID 73 (K): N 121.242 121.242 124.764 -3.522 RESID 73 (K): HA 4.899 4.899 4.187 0.712 RESID 73 (K): C 176.966 176.966 175.827 1.139 RESID 73 (K): CA 55.365 55.365 56.391 -1.026 RESID 73 (K): CB 34.631 34.631 32.487 2.144 RESID 73 (K): H 8.386 8.386 8.619 -0.233 RESID 74 (D): N 122.007 122.007 120.852 1.155 RESID 74 (D): HA 4.651 4.651 4.626 0.025 RESID 74 (D): C 177.401 177.401 176.800 0.601 RESID 74 (D): CA 52.840 52.840 55.354 -2.514 RESID 74 (D): CB 41.008 41.008 41.543 -0.535 RESID 74 (D): H 8.559 8.559 8.646 -0.087 RESID 75 (N): N 116.263 116.263 115.656 0.607 RESID 75 (N): HA 4.535 4.535 4.684 -0.149 RESID 75 (N): C 175.944 175.944 174.953 0.991 RESID 75 (N): CA 54.877 54.877 53.195 1.682 RESID 75 (N): CB 38.110 38.110 38.843 -0.733 RESID 75 (N): H 8.414 8.414 8.002 0.412 RESID 76 (E): N 118.940 118.940 120.607 -1.667 RESID 76 (E): HA 4.393 4.393 4.583 -0.190 RESID 76 (E): C 176.512 176.512 176.068 0.444 RESID 76 (E): CA 56.166 56.166 55.402 0.764 RESID 76 (E): CB 30.010 30.010 29.944 0.066 RESID 76 (E): H 8.133 8.133 8.275 -0.142 RESID 77 (G): N 108.056 108.056 108.702 -0.646 RESID 77 (G): C 174.193 174.193 174.858 -0.665 RESID 77 (G): CA 45.287 45.287 45.499 -0.212 RESID 77 (G): H 8.083 8.083 8.112 -0.029 RESID 78 (N): N 119.896 119.896 117.508 2.388 RESID 78 (N): HA 4.742 4.742 4.634 0.108 RESID 78 (N): C 175.006 175.006 175.436 -0.430 RESID 78 (N): CA 52.827 52.827 53.144 -0.317 RESID 78 (N): CB 38.996 38.996 38.728 0.268 RESID 78 (N): H 8.537 8.537 8.441 0.096 RESID 79 (E): N 121.648 121.648 115.299 6.349 RESID 79 (E): HA 4.471 4.471 3.905 0.566 RESID 79 (E): C 176.268 176.268 175.395 0.873 RESID 79 (E): CA 56.610 56.610 56.828 -0.218 RESID 79 (E): CB 30.307 30.307 26.995 3.312 RESID 79 (E): H 8.674 8.674 8.126 0.548 RESID 80 (V): N 124.083 124.083 120.285 3.798 RESID 80 (V): HA 4.248 4.248 3.955 0.293 RESID 80 (V): C 175.537 175.537 175.917 -0.380 RESID 80 (V): CA 61.465 61.465 62.254 -0.789 RESID 80 (V): CB 33.553 33.553 33.450 0.103 RESID 80 (V): H 8.554 8.554 8.193 0.361 RESID 81 (V): N 126.640 126.640 123.895 2.745 RESID 81 (V): HA 4.427 4.427 4.380 0.047 RESID 81 (V): CA 59.605 59.605 59.953 -0.348 RESID 81 (V): CB 32.876 32.876 30.983 1.893 RESID 81 (V): H 8.390 8.390 8.494 -0.104 RESID 82 (P): HA 4.427 4.427 4.278 0.149 RESID 82 (P): C 176.034 176.034 176.280 -0.246 RESID 82 (P): CA 62.710 62.710 63.072 -0.362 RESID 82 (P): CB 32.352 32.352 32.010 0.342 RESID 83 (K): N 121.719 121.719 119.977 1.742 RESID 83 (K): HA 4.548 4.548 4.142 0.406 RESID 83 (K): CA 53.856 53.856 56.357 -2.501 RESID 83 (K): CB 32.330 32.330 31.392 0.938 RESID 83 (K): H 8.308 8.308 8.196 0.112 RESID 84 (P): HA 4.296 4.296 4.470 -0.174 RESID 84 (P): C 176.773 176.773 175.567 1.206 RESID 84 (P): CA 62.556 62.556 62.288 0.268 RESID 84 (P): CB 32.618 32.618 29.961 2.657 RESID 85 (Q): N 121.395 121.395 115.214 6.181 RESID 85 (Q): HA 4.141 4.141 3.835 0.306 RESID 85 (Q): C 174.940 174.940 173.774 1.166 RESID 85 (Q): CA 56.062 56.062 57.341 -1.279 RESID 85 (Q): CB 29.730 29.730 28.993 0.737 RESID 85 (Q): H 8.464 8.464 7.909 0.555 RESID 86 (R): N 121.035 121.035 117.627 3.408 RESID 86 (R): HA 5.127 5.127 4.825 0.302 RESID 86 (R): C 175.052 175.052 174.545 0.507 RESID 86 (R): CA 54.534 54.534 55.283 -0.749 RESID 86 (R): CB 33.333 33.333 32.819 0.514 RESID 86 (R): H 8.248 8.248 8.347 -0.099 RESID 87 (H): N 120.780 120.780 122.887 -2.107 RESID 87 (H): HA 4.682 4.682 4.509 0.173 RESID 87 (H): C 173.558 173.558 173.697 -0.139 RESID 87 (H): CA 54.192 54.192 54.971 -0.779 RESID 87 (H): CB 33.054 33.054 30.422 2.632 RESID 87 (H): H 8.659 8.659 8.894 -0.235 RESID 88 (M): N 126.780 126.780 124.953 1.827 RESID 88 (M): HA 5.283 5.283 4.399 0.884 RESID 88 (M): C 173.297 173.297 173.536 -0.239 RESID 88 (M): CA 54.835 54.835 54.935 -0.100 RESID 88 (M): CB 35.794 35.794 33.478 2.316 RESID 88 (M): H 8.710 8.710 8.214 0.496 RESID 89 (F): N 122.543 122.543 126.389 -3.846 RESID 89 (F): HA 5.195 5.195 5.467 -0.272 RESID 89 (F): C 174.410 174.410 175.021 -0.611 RESID 89 (F): CA 56.379 56.379 55.834 0.545 RESID 89 (F): CB 44.189 44.189 41.119 3.070 RESID 89 (F): H 8.969 8.969 9.468 -0.499 RESID 90 (S): N 116.192 116.192 118.952 -2.760 RESID 90 (S): HA 5.696 5.696 4.839 0.857 RESID 90 (S): C 173.030 173.030 173.954 -0.924 RESID 90 (S): CA 56.771 56.771 57.583 -0.812 RESID 90 (S): CB 64.961 64.961 63.687 1.274 RESID 90 (S): H 8.657 8.657 8.373 0.284 RESID 91 (F): N 120.710 120.710 126.338 -5.628 RESID 91 (F): HA 4.887 4.887 4.665 0.222 RESID 91 (F): C 174.442 174.442 175.593 -1.151 RESID 91 (F): CA 57.425 57.425 58.178 -0.753 RESID 91 (F): CB 43.392 43.392 40.540 2.852 RESID 91 (F): H 9.001 9.001 8.868 0.133 RESID 92 (N): N 115.967 115.967 119.413 -3.446 RESID 92 (N): HA 5.107 5.107 4.876 0.231 RESID 92 (N): C 174.835 174.835 173.718 1.117 RESID 92 (N): CA 52.251 52.251 53.221 -0.970 RESID 92 (N): CB 39.889 39.889 39.529 0.360 RESID 92 (N): H 9.093 9.093 9.108 -0.015 RESID 93 (N): N 118.401 118.401 117.840 0.561 RESID 93 (N): HA 4.922 4.922 4.886 0.036 RESID 93 (N): C 174.524 174.524 174.109 0.415 RESID 93 (N): CA 53.013 53.013 53.422 -0.409 RESID 93 (N): CB 41.761 41.761 40.187 1.574 RESID 93 (N): H 7.252 7.252 7.901 -0.649 RESID 94 (R): N 129.175 129.175 125.329 3.846 RESID 94 (R): HA 3.865 3.865 4.059 -0.194 RESID 94 (R): C 176.797 176.797 177.607 -0.810 RESID 94 (R): CA 59.483 59.483 58.773 0.710 RESID 94 (R): CB 30.129 30.129 29.951 0.178 RESID 94 (R): H 9.309 9.309 8.965 0.344 RESID 95 (T): N 115.594 115.594 114.170 1.424 RESID 95 (T): HA 4.021 4.021 4.098 -0.077 RESID 95 (T): C 176.735 176.735 176.023 0.712 RESID 95 (T): CA 66.430 66.430 66.885 -0.455 RESID 95 (T): CB 68.357 68.357 68.528 -0.171 RESID 95 (T): H 7.973 7.973 8.032 -0.059 RESID 96 (V): N 121.833 121.833 121.203 0.630 RESID 96 (V): HA 3.783 3.783 4.111 -0.328 RESID 96 (V): C 177.561 177.561 178.269 -0.708 RESID 96 (V): CA 66.125 66.125 65.658 0.467 RESID 96 (V): CB 32.201 32.201 31.397 0.804 RESID 96 (V): H 7.565 7.565 7.581 -0.016 RESID 97 (M): N 117.429 117.429 117.852 -0.423 RESID 97 (M): HA 4.551 4.551 3.409 1.142 RESID 97 (M): C 177.257 177.257 177.589 -0.332 RESID 97 (M): CA 59.753 59.753 58.605 1.148 RESID 97 (M): CB 32.515 32.515 31.467 1.048 RESID 97 (M): H 7.336 7.336 8.461 -1.125 RESID 98 (D): N 118.159 118.159 119.161 -1.002 RESID 98 (D): HA 4.315 4.315 4.279 0.036 RESID 98 (D): C 178.771 178.771 177.415 1.356 RESID 98 (D): CA 57.604 57.604 57.017 0.587 RESID 98 (D): CB 39.664 39.664 41.183 -1.519 RESID 98 (D): H 8.712 8.712 8.088 0.624 RESID 99 (N): N 120.354 120.354 118.361 1.993 RESID 99 (N): HA 4.480 4.480 4.528 -0.048 RESID 99 (N): C 178.232 178.232 177.595 0.637 RESID 99 (N): CA 56.300 56.300 55.650 0.650 RESID 99 (N): CB 38.448 38.448 38.943 -0.495 RESID 99 (N): H 8.084 8.084 7.233 0.851 RESID 100 (I): N 120.990 120.990 121.910 -0.920 RESID 100 (I): HA 3.637 3.637 3.722 -0.085 RESID 100 (I): C 177.463 177.463 178.015 -0.552 RESID 100 (I): CA 62.773 62.773 64.919 -2.146 RESID 100 (I): CB 35.467 35.467 36.627 -1.159 RESID 100 (I): H 8.017 8.017 8.854 -0.837 RESID 101 (K): N 120.814 120.814 119.254 1.560 RESID 101 (K): HA 3.635 3.635 3.894 -0.259 RESID 101 (K): C 177.365 177.365 179.148 -1.783 RESID 101 (K): CA 60.636 60.636 59.539 1.097 RESID 101 (K): CB 32.991 32.991 32.153 0.838 RESID 101 (K): H 8.944 8.944 8.060 0.884 RESID 102 (M): N 116.514 116.514 115.769 0.745 RESID 102 (M): HA 4.209 4.209 4.484 -0.275 RESID 102 (M): C 178.925 178.925 178.011 0.914 RESID 102 (M): CA 58.720 58.720 58.651 0.069 RESID 102 (M): CB 32.299 32.299 32.662 -0.363 RESID 102 (M): H 8.123 8.123 7.606 0.517 RESID 103 (T): N 118.583 118.583 118.875 -0.292 RESID 103 (T): HA 3.882 3.882 3.998 -0.116 RESID 103 (T): C 176.474 176.474 177.018 -0.544 RESID 103 (T): CA 66.489 66.489 66.358 0.131 RESID 103 (T): CB 67.864 67.864 68.330 -0.466 RESID 103 (T): H 7.768 7.768 8.545 -0.777 RESID 104 (L): N 119.575 119.575 121.080 -1.505 RESID 104 (L): HA 3.882 3.882 3.901 -0.019 RESID 104 (L): C 177.935 177.935 179.115 -1.180 RESID 104 (L): CA 57.976 57.976 58.514 -0.538 RESID 104 (L): CB 42.322 42.322 41.027 1.295 RESID 104 (L): H 8.537 8.537 8.749 -0.212 RESID 105 (Q): N 119.463 119.463 117.648 1.815 RESID 105 (Q): HA 3.709 3.709 3.829 -0.120 RESID 105 (Q): C 178.507 178.507 178.741 -0.234 RESID 105 (Q): CA 59.740 59.740 58.965 0.775 RESID 105 (Q): CB 28.639 28.639 28.020 0.619 RESID 105 (Q): H 8.736 8.736 7.636 1.100 RESID 106 (Q): N 118.984 118.984 117.320 1.664 RESID 106 (Q): HA 3.976 3.976 4.011 -0.035 RESID 106 (Q): C 178.454 178.454 178.010 0.444 RESID 106 (Q): CA 59.018 59.018 58.670 0.347 RESID 106 (Q): CB 28.452 28.452 28.564 -0.112 RESID 106 (Q): H 7.689 7.689 8.327 -0.638 RESID 107 (I): N 119.928 119.928 117.382 2.546 RESID 107 (I): HA 3.463 3.463 3.936 -0.473 RESID 107 (I): C 177.492 177.492 177.906 -0.414 RESID 107 (I): CA 65.442 65.442 63.697 1.745 RESID 107 (I): CB 39.495 39.495 38.633 0.862 RESID 107 (I): H 7.910 7.910 7.312 0.598 RESID 108 (I): N 117.958 117.958 121.355 -3.397 RESID 108 (I): HA 3.759 3.759 1.366 2.393 RESID 108 (I): C 178.625 178.625 177.828 0.797 RESID 108 (I): CA 65.579 65.579 64.853 0.726 RESID 108 (I): CB 38.252 38.252 36.609 1.643 RESID 108 (I): H 8.767 8.767 8.538 0.229 RESID 109 (S): N 113.450 113.450 114.808 -1.358 RESID 109 (S): HA 4.271 4.271 3.985 0.286 RESID 109 (S): C 175.966 175.966 176.268 -0.302 RESID 109 (S): CA 62.205 62.205 61.612 0.593 RESID 109 (S): CB 63.094 63.094 62.909 0.185 RESID 109 (S): H 7.797 7.797 8.273 -0.476 RESID 110 (R): N 120.739 120.739 119.942 0.797 RESID 110 (R): HA 4.119 4.119 4.140 -0.021 RESID 110 (R): C 179.056 179.056 178.940 0.116 RESID 110 (R): CA 58.820 58.820 58.864 -0.044 RESID 110 (R): CB 29.799 29.799 30.241 -0.442 RESID 110 (R): H 7.450 7.450 8.127 -0.677 RESID 111 (Y): N 117.972 117.972 119.188 -1.216 RESID 111 (Y): HA 4.706 4.706 4.322 0.384 RESID 111 (Y): C 177.853 177.853 177.870 -0.017 RESID 111 (Y): CA 58.613 58.613 58.166 0.447 RESID 111 (Y): CB 37.308 37.308 37.416 -0.108 RESID 111 (Y): H 7.558 7.558 8.469 -0.911 RESID 112 (K): N 120.615 120.615 118.407 2.208 RESID 112 (K): HA 4.381 4.381 4.186 0.195 RESID 112 (K): C 177.893 177.893 177.919 -0.026 RESID 112 (K): CA 57.589 57.589 57.506 0.083 RESID 112 (K): CB 32.603 32.603 32.059 0.544 RESID 112 (K): H 8.080 8.080 7.410 0.670 RESID 113 (D): N 120.325 120.325 120.137 0.188 RESID 113 (D): HA 4.644 4.644 4.487 0.157 RESID 113 (D): C 176.950 176.950 177.258 -0.308 RESID 113 (D): CA 55.263 55.263 55.962 -0.699 RESID 113 (D): CB 40.891 40.891 40.875 0.016 RESID 113 (D): H 8.191 8.191 8.392 -0.201 RESID 114 (A): N 122.906 122.906 120.239 2.667 RESID 114 (A): HA 4.348 4.348 4.344 0.004 RESID 114 (A): C 178.055 178.055 177.904 0.151 RESID 114 (A): CA 53.174 53.174 52.059 1.115 RESID 114 (A): CB 19.100 19.100 19.576 -0.476 RESID 114 (A): H 7.900 7.900 7.655 0.245 N HA C CA CB H RESID 3 (H): 0.886 0.228 -0.586 -1.234 0.159 0.160 RESID 4 (S): 1.330 0.519 0.911 -0.258 -0.704 0.221 RESID 5 (G): 1.122 ----- -0.822 -0.204 ----- -0.430 RESID 6 (A): 1.730 0.467 1.046 1.070 -0.736 0.281 RESID 7 (A): -2.905 0.197 0.975 1.018 1.465 0.550 RESID 8 (I): 5.820 -0.260 0.306 1.562 1.340 0.946 RESID 9 (F): 1.180 -0.118 -0.630 0.835 -0.593 -0.311 RESID 10 (E): -1.055 -0.563 -0.714 -0.307 -1.459 -0.010 RESID 11 (K): -8.345 -0.584 0.134 0.931 -1.793 -0.585 RESID 12 (V): 3.415 0.085 0.100 0.562 -0.195 0.659 RESID 13 (S): 1.815 -0.496 1.308 1.772 -0.377 0.220 RESID 14 (G): -0.448 ----- 0.012 2.089 ----- -0.324 RESID 15 (I): 3.017 0.372 1.695 0.522 0.561 0.002 RESID 16 (I): 1.528 0.481 -0.898 0.124 1.167 0.452 RESID 17 (A): -2.305 0.171 0.117 0.344 0.581 0.962 RESID 18 (I): -1.938 0.428 -1.386 -0.771 0.206 0.124 RESID 19 (N): 2.465 0.241 -0.114 -0.625 -0.512 0.473 RESID 20 (E): -2.315 0.472 -0.072 -1.792 0.981 0.633 RESID 21 (D): 3.894 0.058 -0.389 1.121 -0.230 0.525 RESID 22 (V): -4.269 -0.037 -1.229 -1.192 0.718 -0.461 RESID 23 (S): 1.850 0.074 ----- -3.278 1.776 -0.002 RESID 24 (P): ----- 0.437 -1.147 0.818 2.884 ----- RESID 25 (A): -1.301 0.197 -0.985 0.286 0.354 -0.212 RESID 26 (E): 0.875 -0.102 -0.352 -1.611 1.668 -0.156 RESID 27 (L): 2.403 -0.253 -1.297 0.272 1.435 -0.110 RESID 28 (T): -0.080 0.183 -0.866 -1.395 1.966 0.163 RESID 29 (W): -2.514 0.525 -0.457 -0.463 1.391 -0.177 RESID 30 (R): -3.469 0.213 -0.785 -0.220 0.134 -1.566 RESID 31 (S): -3.560 0.792 1.362 -2.308 0.729 -0.662 RESID 32 (T): 2.004 -0.312 0.001 0.715 -0.410 0.189 RESID 33 (D): -2.315 -0.026 0.788 0.445 -0.128 -0.029 RESID 34 (G): 1.979 ----- -0.958 0.183 ----- 0.081 RESID 35 (D): -0.412 -0.051 -0.968 -0.106 -0.013 -0.276 RESID 36 (K): 4.137 0.463 1.024 -0.073 0.862 -0.009 RESID 37 (V): 2.073 -0.104 1.042 0.077 0.676 0.161 RESID 38 (H): 1.210 0.134 -1.197 0.838 0.278 0.117 RESID 39 (T): 3.216 0.215 -0.380 0.006 1.400 -0.168 RESID 40 (V): 0.158 -0.240 0.630 0.605 -1.299 0.149 RESID 41 (V): 1.164 -0.508 2.706 3.727 0.343 0.321 RESID 42 (L): 1.646 -0.129 -1.745 1.168 -0.511 0.573 RESID 43 (S): -1.702 0.145 -0.553 -1.116 -2.377 -1.102 RESID 44 (T): -4.552 0.325 -2.632 -2.165 0.945 -0.077 RESID 45 (I): -3.452 0.097 -1.733 -3.133 0.744 -0.978 RESID 46 (D): -0.908 0.319 -0.325 -1.514 2.707 0.667 RESID 47 (K): -0.802 0.300 -0.890 -0.480 2.547 0.113 RESID 48 (L): 1.994 0.275 -1.847 -1.147 2.306 0.440 RESID 49 (Q): -4.196 0.772 0.921 -0.685 0.586 -0.165 RESID 50 (A): -2.502 0.659 1.112 -0.365 2.049 0.956 RESID 51 (T): -1.477 0.371 ----- -1.774 -0.643 -0.215 RESID 52 (P): ----- 0.172 1.430 0.068 0.503 ----- RESID 53 (A): 3.085 -0.033 -1.027 0.230 -0.706 0.622 RESID 54 (S): -4.626 -0.088 0.320 -1.390 0.042 -0.743 RESID 55 (S): 0.323 -0.039 -0.107 -0.258 -0.164 0.180 RESID 56 (E): 3.086 0.083 1.627 -0.733 -0.453 0.049 RESID 57 (K): 0.259 -0.001 -0.532 0.101 1.089 0.315 RESID 58 (M): 0.749 -0.699 -0.419 1.501 3.598 0.037 RESID 59 (M): -1.194 0.586 0.579 -0.290 1.643 -0.655 RESID 60 (L): -3.703 0.616 0.620 -0.543 2.539 -0.466 RESID 61 (R): -1.120 -0.206 -0.814 0.055 0.107 -0.376 RESID 62 (L): 0.429 -0.036 -0.527 0.118 -0.905 0.287 RESID 63 (I): 0.279 0.284 -0.302 0.282 0.857 0.666 RESID 64 (G): 4.342 ----- -0.375 2.324 ----- 0.487 RESID 65 (K): -0.564 -0.276 1.969 1.210 0.235 -0.020 RESID 66 (V): -0.542 -0.141 0.042 0.409 -0.409 0.451 RESID 67 (D): 1.423 -0.074 1.701 -0.890 -0.442 0.111 RESID 68 (E): 6.001 0.155 1.541 -0.083 0.699 0.264 RESID 69 (S): 3.052 0.000 -0.443 0.854 -0.106 0.243 RESID 70 (K): -0.459 0.314 0.312 -1.005 -0.069 -0.395 RESID 71 (K): 5.325 0.258 0.577 -0.207 2.648 -0.568 RESID 72 (R): 0.298 -0.054 -0.286 1.188 -0.094 -0.499 RESID 73 (K): -3.522 0.712 1.139 -1.026 2.144 -0.233 RESID 74 (D): 1.155 0.025 0.601 -2.514 -0.535 -0.087 RESID 75 (N): 0.607 -0.149 0.991 1.682 -0.733 0.412 RESID 76 (E): -1.667 -0.190 0.444 0.764 0.066 -0.142 RESID 77 (G): -0.646 ----- -0.665 -0.212 ----- -0.029 RESID 78 (N): 2.388 0.108 -0.430 -0.317 0.268 0.096 RESID 79 (E): 6.349 0.566 0.873 -0.218 3.312 0.548 RESID 80 (V): 3.798 0.293 -0.380 -0.789 0.103 0.361 RESID 81 (V): 2.745 0.047 ----- -0.348 1.893 -0.104 RESID 82 (P): ----- 0.149 -0.246 -0.362 0.342 ----- RESID 83 (K): 1.742 0.406 ----- -2.501 0.938 0.112 RESID 84 (P): ----- -0.174 1.206 0.268 2.657 ----- RESID 85 (Q): 6.181 0.306 1.166 -1.279 0.737 0.555 RESID 86 (R): 3.408 0.302 0.507 -0.749 0.514 -0.099 RESID 87 (H): -2.107 0.173 -0.139 -0.779 2.632 -0.235 RESID 88 (M): 1.827 0.884 -0.239 -0.100 2.316 0.496 RESID 89 (F): -3.846 -0.272 -0.611 0.545 3.070 -0.499 RESID 90 (S): -2.760 0.857 -0.924 -0.812 1.274 0.284 RESID 91 (F): -5.628 0.222 -1.151 -0.753 2.852 0.133 RESID 92 (N): -3.446 0.231 1.117 -0.970 0.360 -0.015 RESID 93 (N): 0.561 0.036 0.415 -0.409 1.574 -0.649 RESID 94 (R): 3.846 -0.194 -0.810 0.710 0.178 0.344 RESID 95 (T): 1.424 -0.077 0.712 -0.455 -0.171 -0.059 RESID 96 (V): 0.630 -0.328 -0.708 0.467 0.804 -0.016 RESID 97 (M): -0.423 1.142 -0.332 1.148 1.048 -1.125 RESID 98 (D): -1.002 0.036 1.356 0.587 -1.519 0.624 RESID 99 (N): 1.993 -0.048 0.637 0.650 -0.495 0.851 RESID 100 (I): -0.920 -0.085 -0.552 -2.146 -1.159 -0.837 RESID 101 (K): 1.560 -0.259 -1.783 1.097 0.838 0.884 RESID 102 (M): 0.745 -0.275 0.914 0.069 -0.363 0.517 RESID 103 (T): -0.292 -0.116 -0.544 0.131 -0.466 -0.777 RESID 104 (L): -1.505 -0.019 -1.180 -0.538 1.295 -0.212 RESID 105 (Q): 1.815 -0.120 -0.234 0.775 0.619 1.100 RESID 106 (Q): 1.664 -0.035 0.444 0.347 -0.112 -0.638 RESID 107 (I): 2.546 -0.473 -0.414 1.745 0.862 0.598 RESID 108 (I): -3.397 2.393 0.797 0.726 1.643 0.229 RESID 109 (S): -1.358 0.286 -0.302 0.593 0.185 -0.476 RESID 110 (R): 0.797 -0.021 0.116 -0.044 -0.442 -0.677 RESID 111 (Y): -1.216 0.384 -0.017 0.447 -0.108 -0.911 RESID 112 (K): 2.208 0.195 -0.026 0.083 0.544 0.670 RESID 113 (D): 0.188 0.157 -0.308 -0.699 0.016 -0.201 RESID 114 (A): 2.667 0.004 0.151 1.115 -0.476 0.245 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 109 Average Difference: -0.283 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 118 Average Difference: -0.122 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 109 Average Difference: 0.022 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 113 Average Difference: 0.075 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 108 Average Difference: -0.575 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 109 Average Difference: -0.028 +/- 0.500 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.050 -0.995 RESID 2 (S): HA 4.418 4.418 4.453 -0.035 RESID 2 (S): C 174.994 174.994 174.836 0.158 RESID 2 (S): CA 58.540 58.540 58.508 0.032 RESID 2 (S): CB 63.748 63.748 63.888 -0.140 RESID 2 (S): H 8.061 8.061 7.960 0.101 RESID 3 (H): N 119.062 119.062 118.853 0.209 RESID 3 (H): HA 4.735 4.735 4.568 0.167 RESID 3 (H): C 173.417 173.417 174.063 -0.646 RESID 3 (H): CA 55.304 55.304 55.937 -0.633 RESID 3 (H): CB 29.547 29.547 29.224 0.323 RESID 3 (H): H 8.410 8.410 8.220 0.190 RESID 4 (S): N 113.520 113.520 113.131 0.389 RESID 4 (S): HA 5.516 5.516 4.968 0.548 RESID 4 (S): C 173.602 173.602 173.014 0.588 RESID 4 (S): CA 57.005 57.005 57.506 -0.501 RESID 4 (S): CB 65.989 65.989 66.560 -0.571 RESID 4 (S): H 7.817 7.817 7.555 0.262 RESID 5 (G): N 106.959 106.959 107.839 -0.880 RESID 5 (G): C 171.058 171.058 172.183 -1.125 RESID 5 (G): CA 45.471 45.471 45.721 -0.250 RESID 5 (G): H 8.356 8.356 8.956 -0.600 RESID 6 (A): N 125.264 125.264 124.074 1.190 RESID 6 (A): HA 4.961 4.961 4.500 0.461 RESID 6 (A): C 176.831 176.831 175.772 1.059 RESID 6 (A): CA 52.745 52.745 51.770 0.975 RESID 6 (A): CB 19.380 19.380 20.108 -0.728 RESID 6 (A): H 8.641 8.641 8.546 0.095 RESID 7 (A): N 119.937 119.937 122.705 -2.768 RESID 7 (A): HA 4.655 4.655 4.475 0.180 RESID 7 (A): C 176.683 176.683 175.385 1.298 RESID 7 (A): CA 51.745 51.745 50.648 1.097 RESID 7 (A): CB 24.037 24.037 21.757 2.280 RESID 7 (A): H 8.370 8.370 7.659 0.711 RESID 8 (I): N 125.430 125.430 119.375 6.055 RESID 8 (I): HA 4.995 4.995 5.100 -0.105 RESID 8 (I): C 175.310 175.310 175.105 0.205 RESID 8 (I): CA 59.952 59.952 58.248 1.704 RESID 8 (I): CB 39.687 39.687 38.227 1.460 RESID 8 (I): H 9.349 9.349 8.456 0.893 RESID 9 (F): N 128.906 128.906 128.475 0.431 RESID 9 (F): HA 4.292 4.292 4.712 -0.420 RESID 9 (F): C 173.925 173.925 174.940 -1.015 RESID 9 (F): CA 56.271 56.271 54.625 1.646 RESID 9 (F): CB 39.567 39.567 39.990 -0.423 RESID 9 (F): H 8.450 8.450 8.904 -0.454 RESID 10 (E): N 126.509 126.509 128.335 -1.826 RESID 10 (E): HA 3.204 3.204 3.527 -0.323 RESID 10 (E): C 175.157 175.157 175.354 -0.197 RESID 10 (E): CA 56.779 56.779 56.760 0.019 RESID 10 (E): CB 26.449 26.449 27.430 -0.981 RESID 10 (E): H 8.749 8.749 8.929 -0.180 RESID 11 (K): N 105.729 105.729 112.340 -6.611 RESID 11 (K): HA 3.403 3.403 3.866 -0.463 RESID 11 (K): C 175.543 175.543 175.423 0.120 RESID 11 (K): CA 58.554 58.554 57.989 0.565 RESID 11 (K): CB 30.177 30.177 32.384 -2.207 RESID 11 (K): H 7.931 7.931 8.397 -0.466 RESID 12 (V): N 123.753 123.753 119.729 4.024 RESID 12 (V): HA 4.417 4.417 4.280 0.137 RESID 12 (V): C 175.120 175.120 175.013 0.107 RESID 12 (V): CA 61.772 61.772 60.905 0.867 RESID 12 (V): CB 34.281 34.281 34.320 -0.039 RESID 12 (V): H 7.901 7.901 7.245 0.656 RESID 13 (S): N 121.941 121.941 118.031 3.910 RESID 13 (S): HA 4.627 4.627 5.059 -0.432 RESID 13 (S): C 175.339 175.339 174.067 1.272 RESID 13 (S): CA 59.813 59.813 57.085 2.728 RESID 13 (S): CB 63.763 63.763 65.453 -1.690 RESID 13 (S): H 8.876 8.876 8.555 0.321 RESID 14 (G): N 113.199 113.199 110.562 2.637 RESID 14 (G): C 172.742 172.742 172.598 0.144 RESID 14 (G): CA 46.520 46.520 45.578 0.942 RESID 14 (G): H 8.277 8.277 8.188 0.089 RESID 15 (I): N 123.240 123.240 120.386 2.854 RESID 15 (I): HA 4.810 4.810 4.532 0.278 RESID 15 (I): C 175.370 175.370 174.379 0.991 RESID 15 (I): CA 59.320 59.320 58.762 0.558 RESID 15 (I): CB 41.606 41.606 41.438 0.168 RESID 15 (I): H 8.298 8.298 8.425 -0.127 RESID 16 (I): N 127.865 127.865 126.305 1.560 RESID 16 (I): HA 5.000 5.000 4.453 0.547 RESID 16 (I): C 173.119 173.119 174.106 -0.987 RESID 16 (I): CA 59.755 59.755 59.643 0.112 RESID 16 (I): CB 41.868 41.868 40.623 1.244 RESID 16 (I): H 9.428 9.428 8.955 0.473 RESID 17 (A): N 127.742 127.742 130.288 -2.546 RESID 17 (A): HA 5.074 5.074 4.888 0.186 RESID 17 (A): C 176.203 176.203 176.009 0.194 RESID 17 (A): CA 51.391 51.391 51.070 0.321 RESID 17 (A): CB 22.190 22.190 21.552 0.638 RESID 17 (A): H 8.966 8.966 7.855 1.111 RESID 18 (I): N 122.269 122.269 124.157 -1.888 RESID 18 (I): HA 4.621 4.621 4.187 0.434 RESID 18 (I): C 174.306 174.306 175.703 -1.397 RESID 18 (I): CA 60.500 60.500 61.224 -0.724 RESID 18 (I): CB 39.147 39.147 38.945 0.202 RESID 18 (I): H 8.672 8.672 8.472 0.200 RESID 19 (N): N 127.575 127.575 123.786 3.789 RESID 19 (N): HA 5.062 5.062 4.919 0.143 RESID 19 (N): C 174.730 174.730 175.206 -0.476 RESID 19 (N): CA 51.729 51.729 52.254 -0.525 RESID 19 (N): CB 39.496 39.496 39.720 -0.224 RESID 19 (N): H 9.350 9.350 8.835 0.515 RESID 20 (E): N 121.547 121.547 123.467 -1.920 RESID 20 (E): HA 4.677 4.677 4.163 0.514 RESID 20 (E): C 176.091 176.091 175.966 0.125 RESID 20 (E): CA 55.802 55.802 57.495 -1.693 RESID 20 (E): CB 30.672 30.672 29.269 1.403 RESID 20 (E): H 9.037 9.037 8.327 0.710 RESID 21 (D): N 121.086 121.086 117.444 3.642 RESID 21 (D): HA 4.629 4.629 4.556 0.073 RESID 21 (D): C 175.651 175.651 176.438 -0.787 RESID 21 (D): CA 55.499 55.499 54.539 0.960 RESID 21 (D): CB 40.550 40.550 40.741 -0.191 RESID 21 (D): H 8.706 8.706 8.151 0.555 RESID 22 (V): N 113.108 113.108 117.159 -4.051 RESID 22 (V): HA 4.316 4.316 4.390 -0.074 RESID 22 (V): C 173.407 173.407 174.840 -1.433 RESID 22 (V): CA 59.153 59.153 60.434 -1.281 RESID 22 (V): CB 34.029 34.029 33.494 0.535 RESID 22 (V): H 6.819 6.819 7.209 -0.390 RESID 23 (S): N 115.009 115.009 113.259 1.750 RESID 23 (S): HA 4.735 4.735 4.609 0.126 RESID 23 (S): CA 53.848 53.848 57.560 -3.712 RESID 23 (S): CB 64.810 64.810 63.156 1.654 RESID 23 (S): H 8.032 8.032 8.341 -0.310 RESID 24 (P): HA 4.784 4.784 4.411 0.373 RESID 24 (P): C 174.825 174.825 175.926 -1.101 RESID 24 (P): CA 62.848 62.848 62.171 0.677 RESID 24 (P): CB 34.801 34.801 32.041 2.760 RESID 25 (A): N 120.477 120.477 121.582 -1.105 RESID 25 (A): HA 4.515 4.515 4.340 0.175 RESID 25 (A): C 175.878 175.878 176.804 -0.926 RESID 25 (A): CA 52.608 52.608 52.159 0.449 RESID 25 (A): CB 20.454 20.454 20.236 0.218 RESID 25 (A): H 8.013 8.013 8.237 -0.224 RESID 26 (E): N 115.417 115.417 114.520 0.897 RESID 26 (E): HA 5.071 5.071 5.092 -0.021 RESID 26 (E): C 174.599 174.599 174.710 -0.111 RESID 26 (E): CA 53.987 53.987 54.934 -0.947 RESID 26 (E): CB 34.265 34.265 33.193 1.072 RESID 26 (E): H 7.821 7.821 8.013 -0.192 RESID 27 (L): N 124.622 124.622 122.076 2.546 RESID 27 (L): HA 5.038 5.038 5.193 -0.155 RESID 27 (L): C 174.704 174.704 175.829 -1.125 RESID 27 (L): CA 53.757 53.757 53.426 0.331 RESID 27 (L): CB 45.646 45.646 44.022 1.624 RESID 27 (L): H 8.863 8.863 9.071 -0.208 RESID 28 (T): N 121.755 121.755 121.801 -0.046 RESID 28 (T): HA 5.152 5.152 4.868 0.284 RESID 28 (T): C 172.573 172.573 173.399 -0.826 RESID 28 (T): CA 61.452 61.452 62.809 -1.357 RESID 28 (T): CB 71.480 71.480 69.308 2.172 RESID 28 (T): H 9.276 9.276 9.071 0.205 RESID 29 (W): N 128.764 128.764 131.107 -2.343 RESID 29 (W): HA 5.448 5.448 4.924 0.524 RESID 29 (W): C 173.881 173.881 174.197 -0.316 RESID 29 (W): CA 55.790 55.790 56.185 -0.395 RESID 29 (W): CB 32.330 32.330 30.859 1.471 RESID 29 (W): H 9.383 9.383 9.354 0.029 RESID 30 (R): N 126.417 126.417 129.502 -3.085 RESID 30 (R): HA 4.807 4.807 4.554 0.253 RESID 30 (R): C 174.712 174.712 175.466 -0.754 RESID 30 (R): CA 53.468 53.468 53.657 -0.189 RESID 30 (R): CB 33.818 33.818 33.711 0.107 RESID 30 (R): H 7.579 7.579 9.065 -1.486 RESID 31 (S): N 118.415 118.415 122.017 -3.602 RESID 31 (S): HA 4.480 4.480 3.725 0.755 RESID 31 (S): C 176.360 176.360 175.305 1.055 RESID 31 (S): CA 58.070 58.070 60.554 -2.484 RESID 31 (S): CB 64.272 64.272 63.521 0.751 RESID 31 (S): H 8.078 8.078 8.725 -0.647 RESID 32 (T): N 119.175 119.175 116.526 2.649 RESID 32 (T): HA 3.847 3.847 4.162 -0.315 RESID 32 (T): C 175.602 175.602 175.535 0.067 RESID 32 (T): CA 66.265 66.265 65.572 0.693 RESID 32 (T): CB 68.557 68.557 68.881 -0.324 RESID 32 (T): H 8.520 8.520 8.788 -0.268 RESID 33 (D): N 117.286 117.286 120.136 -2.850 RESID 33 (D): HA 4.617 4.617 4.610 0.007 RESID 33 (D): C 177.056 177.056 176.682 0.374 RESID 33 (D): CA 54.225 54.225 54.450 -0.225 RESID 33 (D): CB 40.878 40.878 41.342 -0.464 RESID 33 (D): H 8.223 8.223 8.358 -0.135 RESID 34 (G): N 109.197 109.197 106.210 2.987 RESID 34 (G): C 173.762 173.762 174.407 -0.645 RESID 34 (G): CA 45.399 45.399 45.395 0.004 RESID 34 (G): H 7.914 7.914 8.204 -0.290 RESID 35 (D): N 118.081 118.081 118.289 -0.208 RESID 35 (D): HA 4.519 4.519 4.476 0.043 RESID 35 (D): C 175.366 175.366 175.832 -0.466 RESID 35 (D): CA 54.860 54.860 55.789 -0.929 RESID 35 (D): CB 40.973 40.973 41.304 -0.331 RESID 35 (D): H 8.238 8.238 8.450 -0.212 RESID 36 (K): N 120.362 120.362 113.246 7.116 RESID 36 (K): HA 4.834 4.834 4.591 0.243 RESID 36 (K): C 174.568 174.568 173.596 0.972 RESID 36 (K): CA 55.536 55.536 55.469 0.067 RESID 36 (K): CB 35.779 35.779 35.059 0.720 RESID 36 (K): H 7.749 7.749 7.426 0.323 RESID 37 (V): N 121.758 121.758 119.636 2.122 RESID 37 (V): HA 5.271 5.271 5.237 0.034 RESID 37 (V): C 175.209 175.209 174.423 0.786 RESID 37 (V): CA 60.263 60.263 60.873 -0.610 RESID 37 (V): CB 35.983 35.983 35.449 0.534 RESID 37 (V): H 8.526 8.526 8.566 -0.040 RESID 38 (H): N 126.087 126.087 127.261 -1.174 RESID 38 (H): HA 5.021 5.021 5.012 0.009 RESID 38 (H): C 173.116 173.116 174.308 -1.192 RESID 38 (H): CA 55.808 55.808 54.609 1.198 RESID 38 (H): CB 32.983 32.983 32.685 0.298 RESID 38 (H): H 9.633 9.633 9.505 0.128 RESID 39 (T): N 124.455 124.455 121.383 3.072 RESID 39 (T): HA 5.155 5.155 4.752 0.403 RESID 39 (T): C 173.102 173.102 173.213 -0.111 RESID 39 (T): CA 61.637 61.637 62.120 -0.483 RESID 39 (T): CB 70.716 70.716 69.377 1.339 RESID 39 (T): H 8.415 8.415 8.555 -0.140 RESID 40 (V): N 126.066 126.066 126.558 -0.492 RESID 40 (V): HA 3.953 3.953 4.153 -0.200 RESID 40 (V): C 174.693 174.693 173.941 0.752 RESID 40 (V): CA 60.348 60.348 59.570 0.778 RESID 40 (V): CB 34.274 34.274 35.196 -0.922 RESID 40 (V): H 9.387 9.387 9.168 0.219 RESID 41 (V): N 129.775 129.775 128.753 1.022 RESID 41 (V): HA 3.988 3.988 4.483 -0.495 RESID 41 (V): C 179.424 179.424 176.738 2.686 RESID 41 (V): CA 63.744 63.744 59.610 4.134 RESID 41 (V): CB 30.951 30.951 30.316 0.635 RESID 41 (V): H 9.021 9.021 8.627 0.394 RESID 42 (L): N 129.645 129.645 128.723 0.922 RESID 42 (L): HA 3.973 3.973 4.080 -0.107 RESID 42 (L): C 176.259 176.259 177.969 -1.710 RESID 42 (L): CA 58.643 58.643 57.515 1.128 RESID 42 (L): CB 40.828 40.828 41.093 -0.265 RESID 42 (L): H 9.147 9.147 8.720 0.427 RESID 43 (S): N 110.158 110.158 112.628 -2.470 RESID 43 (S): HA 4.310 4.310 4.152 0.158 RESID 43 (S): C 175.263 175.263 176.101 -0.838 RESID 43 (S): CA 59.620 59.620 60.608 -0.988 RESID 43 (S): CB 61.543 61.543 63.457 -1.914 RESID 43 (S): H 7.006 7.006 8.068 -1.062 RESID 44 (T): N 110.206 110.206 114.025 -3.819 RESID 44 (T): HA 4.504 4.504 4.178 0.326 RESID 44 (T): C 173.489 173.489 175.843 -2.354 RESID 44 (T): CA 62.024 62.024 64.031 -2.007 RESID 44 (T): CB 69.805 69.805 69.036 0.769 RESID 44 (T): H 7.571 7.571 7.737 -0.166 RESID 45 (I): N 120.322 120.322 123.496 -3.174 RESID 45 (I): HA 4.267 4.267 4.183 0.084 RESID 45 (I): C 174.103 174.103 176.063 -1.960 RESID 45 (I): CA 57.970 57.970 61.405 -3.435 RESID 45 (I): CB 36.560 36.560 35.660 0.901 RESID 45 (I): H 6.975 6.975 8.009 -1.034 RESID 46 (D): N 126.492 126.492 126.834 -0.342 RESID 46 (D): HA 4.711 4.711 4.358 0.353 RESID 46 (D): C 175.431 175.431 175.609 -0.178 RESID 46 (D): CA 54.833 54.833 56.723 -1.890 RESID 46 (D): CB 44.535 44.535 41.716 2.819 RESID 46 (D): H 9.262 9.262 8.557 0.705 RESID 47 (K): N 112.726 112.726 112.864 -0.138 RESID 47 (K): HA 4.707 4.707 4.481 0.226 RESID 47 (K): C 172.673 172.673 173.793 -1.120 RESID 47 (K): CA 54.821 54.821 55.628 -0.807 RESID 47 (K): CB 36.609 36.609 34.654 1.954 RESID 47 (K): H 7.572 7.572 7.533 0.039 RESID 48 (L): N 124.840 124.840 123.754 1.086 RESID 48 (L): HA 5.051 5.051 4.971 0.080 RESID 48 (L): C 173.965 173.965 175.829 -1.864 RESID 48 (L): CA 53.020 53.020 54.152 -1.132 RESID 48 (L): CB 45.564 45.564 43.487 2.077 RESID 48 (L): H 9.013 9.013 8.487 0.526 RESID 49 (Q): N 121.648 121.648 125.249 -3.601 RESID 49 (Q): HA 5.518 5.518 4.786 0.732 RESID 49 (Q): C 174.700 174.700 174.073 0.627 RESID 49 (Q): CA 53.599 53.599 54.086 -0.486 RESID 49 (Q): CB 34.026 34.026 32.901 1.125 RESID 49 (Q): H 9.260 9.260 9.401 -0.141 RESID 50 (A): N 122.020 122.020 123.203 -1.183 RESID 50 (A): HA 5.747 5.747 5.157 0.590 RESID 50 (A): C 177.167 177.167 176.188 0.979 RESID 50 (A): CA 50.592 50.592 51.026 -0.434 RESID 50 (A): CB 24.363 24.363 22.265 2.098 RESID 50 (A): H 9.286 9.286 8.298 0.988 RESID 51 (T): N 114.222 114.222 114.644 -0.422 RESID 51 (T): HA 4.735 4.735 4.392 0.343 RESID 51 (T): CA 59.228 59.228 61.245 -2.017 RESID 51 (T): CB 67.954 67.954 68.169 -0.215 RESID 51 (T): H 8.340 8.340 8.890 -0.550 RESID 52 (P): HA 4.570 4.570 4.450 0.120 RESID 52 (P): C 178.621 178.621 177.294 1.327 RESID 52 (P): CA 62.428 62.428 62.505 -0.077 RESID 52 (P): CB 32.719 32.719 32.778 -0.059 RESID 53 (A): N 126.566 126.566 122.856 3.710 RESID 53 (A): HA 4.055 4.055 4.149 -0.094 RESID 53 (A): C 177.578 177.578 179.256 -1.678 RESID 53 (A): CA 54.820 54.820 54.470 0.350 RESID 53 (A): CB 17.857 17.857 18.704 -0.847 RESID 53 (A): H 9.109 9.109 8.433 0.676 RESID 54 (S): N 107.184 107.184 110.779 -3.595 RESID 54 (S): HA 4.235 4.235 4.382 -0.147 RESID 54 (S): C 174.838 174.838 174.284 0.554 RESID 54 (S): CA 58.116 58.116 59.398 -1.282 RESID 54 (S): CB 63.021 63.021 63.334 -0.313 RESID 54 (S): H 7.595 7.595 8.180 -0.585 RESID 55 (S): N 117.098 117.098 117.047 0.051 RESID 55 (S): HA 4.484 4.484 4.567 -0.083 RESID 55 (S): C 174.833 174.833 174.250 0.583 RESID 55 (S): CA 57.510 57.510 57.953 -0.443 RESID 55 (S): CB 64.121 64.121 63.921 0.200 RESID 55 (S): H 7.613 7.613 7.292 0.321 RESID 56 (E): N 125.258 125.258 124.027 1.231 RESID 56 (E): HA 4.129 4.129 4.001 0.128 RESID 56 (E): C 177.852 177.852 176.065 1.787 RESID 56 (E): CA 57.612 57.612 58.211 -0.599 RESID 56 (E): CB 29.424 29.424 29.961 -0.537 RESID 56 (E): H 8.849 8.849 8.741 0.108 RESID 57 (K): N 119.058 119.058 118.640 0.418 RESID 57 (K): HA 4.299 4.299 4.212 0.087 RESID 57 (K): C 175.699 175.699 175.461 0.238 RESID 57 (K): CA 55.645 55.645 55.663 -0.018 RESID 57 (K): CB 33.270 33.270 32.030 1.240 RESID 57 (K): H 8.060 8.060 7.914 0.146 RESID 58 (M): N 123.967 123.967 124.554 -0.587 RESID 58 (M): HA 4.345 4.345 4.764 -0.419 RESID 58 (M): C 174.213 174.213 175.383 -1.170 RESID 58 (M): CA 55.170 55.170 54.974 0.196 RESID 58 (M): CB 35.330 35.330 33.204 2.126 RESID 58 (M): H 8.828 8.828 8.708 0.120 RESID 59 (M): N 120.929 120.929 121.004 -0.075 RESID 59 (M): HA 5.905 5.905 5.329 0.576 RESID 59 (M): C 174.521 174.521 174.031 0.490 RESID 59 (M): CA 55.038 55.038 55.459 -0.421 RESID 59 (M): CB 39.549 39.549 37.932 1.617 RESID 59 (M): H 8.528 8.528 9.440 -0.912 RESID 60 (L): N 117.623 117.623 121.385 -3.762 RESID 60 (L): HA 5.665 5.665 5.123 0.542 RESID 60 (L): C 175.763 175.763 175.126 0.637 RESID 60 (L): CA 53.185 53.185 53.922 -0.737 RESID 60 (L): CB 47.561 47.561 44.850 2.711 RESID 60 (L): H 9.052 9.052 9.695 -0.643 RESID 61 (R): N 120.407 120.407 122.391 -1.984 RESID 61 (R): HA 5.471 5.471 5.763 -0.292 RESID 61 (R): C 173.286 173.286 174.262 -0.976 RESID 61 (R): CA 54.931 54.931 54.547 0.384 RESID 61 (R): CB 35.335 35.335 35.165 0.170 RESID 61 (R): H 9.180 9.180 9.605 -0.425 RESID 62 (L): N 126.471 126.471 125.767 0.704 RESID 62 (L): HA 5.198 5.198 5.163 0.035 RESID 62 (L): C 175.447 175.447 175.900 -0.453 RESID 62 (L): CA 54.408 54.408 54.380 0.028 RESID 62 (L): CB 43.433 43.433 44.705 -1.272 RESID 62 (L): H 9.203 9.203 8.996 0.207 RESID 63 (I): N 123.282 123.282 123.627 -0.345 RESID 63 (I): HA 4.697 4.697 4.291 0.406 RESID 63 (I): C 176.525 176.525 176.660 -0.135 RESID 63 (I): CA 59.676 59.676 59.413 0.263 RESID 63 (I): CB 38.705 38.705 37.702 1.003 RESID 63 (I): H 8.983 8.983 9.094 -0.111 RESID 64 (G): N 115.647 115.647 112.392 3.255 RESID 64 (G): C 172.300 172.300 173.368 -1.068 RESID 64 (G): CA 45.662 45.662 43.654 2.008 RESID 64 (G): H 9.372 9.372 9.054 0.318 RESID 65 (K): N 119.107 119.107 124.512 -5.405 RESID 65 (K): HA 4.306 4.306 4.063 0.243 RESID 65 (K): C 177.404 177.404 176.213 1.191 RESID 65 (K): CA 56.501 56.501 57.589 -1.088 RESID 65 (K): CB 34.418 34.418 32.771 1.647 RESID 65 (K): H 8.289 8.289 8.094 0.195 RESID 66 (V): N 122.231 122.231 122.695 -0.464 RESID 66 (V): HA 4.079 4.079 4.182 -0.103 RESID 66 (V): C 175.253 175.253 175.705 -0.452 RESID 66 (V): CA 62.136 62.136 61.336 0.800 RESID 66 (V): CB 33.284 33.284 33.220 0.064 RESID 66 (V): H 8.607 8.607 8.199 0.408 RESID 67 (D): N 125.538 125.538 125.033 0.505 RESID 67 (D): HA 4.699 4.699 4.876 -0.177 RESID 67 (D): C 176.601 176.601 176.672 -0.071 RESID 67 (D): CA 53.058 53.058 54.175 -1.117 RESID 67 (D): CB 40.872 40.872 41.321 -0.449 RESID 67 (D): H 8.457 8.457 8.716 -0.259 RESID 68 (E): N 124.433 124.433 119.982 4.451 RESID 68 (E): HA 4.124 4.124 4.206 -0.082 RESID 68 (E): C 177.344 177.344 177.883 -0.539 RESID 68 (E): CA 57.635 57.635 58.977 -1.342 RESID 68 (E): CB 29.680 29.680 29.632 0.048 RESID 68 (E): H 8.712 8.712 8.233 0.479 RESID 69 (S): N 115.596 115.596 113.120 2.476 RESID 69 (S): HA 4.328 4.328 4.276 0.052 RESID 69 (S): C 175.180 175.180 175.579 -0.399 RESID 69 (S): CA 60.146 60.146 60.317 -0.171 RESID 69 (S): CB 63.383 63.383 63.001 0.383 RESID 69 (S): H 8.467 8.467 8.182 0.285 RESID 70 (K): N 121.738 121.738 119.666 2.072 RESID 70 (K): HA 4.406 4.406 4.159 0.247 RESID 70 (K): C 176.165 176.165 175.899 0.266 RESID 70 (K): CA 55.410 55.410 56.614 -1.204 RESID 70 (K): CB 32.500 32.500 32.918 -0.418 RESID 70 (K): H 7.675 7.675 7.583 0.092 RESID 71 (K): N 121.087 121.087 116.651 4.436 RESID 71 (K): HA 4.408 4.408 4.089 0.319 RESID 71 (K): C 176.134 176.134 175.100 1.034 RESID 71 (K): CA 56.605 56.605 57.065 -0.460 RESID 71 (K): CB 33.283 33.283 31.296 1.987 RESID 71 (K): H 7.739 7.739 8.124 -0.385 RESID 72 (R): N 122.147 122.147 120.300 1.847 RESID 72 (R): HA 4.584 4.584 4.570 0.014 RESID 72 (R): C 175.217 175.217 174.340 0.877 RESID 72 (R): CA 55.041 55.041 54.664 0.377 RESID 72 (R): CB 32.354 32.354 33.598 -1.244 RESID 72 (R): H 8.402 8.402 7.990 0.412 RESID 73 (K): N 121.242 121.242 119.888 1.354 RESID 73 (K): HA 4.899 4.899 4.584 0.315 RESID 73 (K): C 176.966 176.966 175.459 1.507 RESID 73 (K): CA 55.365 55.365 54.677 0.688 RESID 73 (K): CB 34.631 34.631 34.851 -0.220 RESID 73 (K): H 8.386 8.386 8.267 0.119 RESID 74 (D): N 122.007 122.007 119.814 2.193 RESID 74 (D): HA 4.651 4.651 4.673 -0.022 RESID 74 (D): C 177.401 177.401 177.440 -0.039 RESID 74 (D): CA 52.840 52.840 53.320 -0.480 RESID 74 (D): CB 41.008 41.008 42.832 -1.824 RESID 74 (D): H 8.559 8.559 8.310 0.249 RESID 75 (N): N 116.263 116.263 118.793 -2.530 RESID 75 (N): HA 4.535 4.535 4.527 0.008 RESID 75 (N): C 175.944 175.944 175.512 0.432 RESID 75 (N): CA 54.877 54.877 55.018 -0.141 RESID 75 (N): CB 38.110 38.110 38.471 -0.361 RESID 75 (N): H 8.414 8.414 8.628 -0.214 RESID 76 (E): N 118.940 118.940 118.507 0.433 RESID 76 (E): HA 4.393 4.393 4.393 0.000 RESID 76 (E): C 176.512 176.512 176.387 0.125 RESID 76 (E): CA 56.166 56.166 55.585 0.581 RESID 76 (E): CB 30.010 30.010 29.434 0.576 RESID 76 (E): H 8.133 8.133 7.713 0.420 RESID 77 (G): N 108.056 108.056 109.197 -1.141 RESID 77 (G): C 174.193 174.193 174.416 -0.223 RESID 77 (G): CA 45.287 45.287 46.034 -0.747 RESID 77 (G): H 8.083 8.083 7.893 0.190 RESID 78 (N): N 119.896 119.896 117.728 2.168 RESID 78 (N): HA 4.742 4.742 4.577 0.165 RESID 78 (N): C 175.006 175.006 174.429 0.577 RESID 78 (N): CA 52.827 52.827 52.273 0.554 RESID 78 (N): CB 38.996 38.996 39.757 -0.761 RESID 78 (N): H 8.537 8.537 7.725 0.812 RESID 79 (E): N 121.648 121.648 117.628 4.020 RESID 79 (E): HA 4.471 4.471 4.637 -0.166 RESID 79 (E): C 176.268 176.268 175.830 0.438 RESID 79 (E): CA 56.610 56.610 55.778 0.832 RESID 79 (E): CB 30.307 30.307 31.935 -1.628 RESID 79 (E): H 8.674 8.674 8.338 0.336 RESID 80 (V): N 124.083 124.083 125.679 -1.596 RESID 80 (V): HA 4.248 4.248 4.221 0.027 RESID 80 (V): C 175.537 175.537 176.292 -0.755 RESID 80 (V): CA 61.465 61.465 63.991 -2.526 RESID 80 (V): CB 33.553 33.553 32.953 0.600 RESID 80 (V): H 8.554 8.554 9.148 -0.594 RESID 81 (V): N 126.640 126.640 119.927 6.713 RESID 81 (V): HA 4.427 4.427 3.912 0.515 RESID 81 (V): CA 59.605 59.605 61.934 -2.329 RESID 81 (V): CB 32.876 32.876 31.823 1.054 RESID 81 (V): H 8.390 8.390 7.928 0.462 RESID 82 (P): HA 4.427 4.427 4.305 0.122 RESID 82 (P): C 176.034 176.034 175.970 0.064 RESID 82 (P): CA 62.710 62.710 63.528 -0.818 RESID 82 (P): CB 32.352 32.352 31.970 0.383 RESID 83 (K): N 121.719 121.719 124.593 -2.874 RESID 83 (K): HA 4.548 4.548 4.504 0.044 RESID 83 (K): CA 53.856 53.856 54.672 -0.816 RESID 83 (K): CB 32.330 32.330 33.060 -0.730 RESID 83 (K): H 8.308 8.308 8.249 0.059 RESID 84 (P): HA 4.296 4.296 4.501 -0.205 RESID 84 (P): C 176.773 176.773 175.989 0.784 RESID 84 (P): CA 62.556 62.556 62.680 -0.124 RESID 84 (P): CB 32.618 32.618 32.321 0.297 RESID 85 (Q): N 121.395 121.395 123.178 -1.783 RESID 85 (Q): HA 4.141 4.141 4.446 -0.305 RESID 85 (Q): C 174.940 174.940 174.694 0.246 RESID 85 (Q): CA 56.062 56.062 55.105 0.957 RESID 85 (Q): CB 29.730 29.730 30.980 -1.250 RESID 85 (Q): H 8.464 8.464 8.579 -0.115 RESID 86 (R): N 121.035 121.035 119.500 1.535 RESID 86 (R): HA 5.127 5.127 4.872 0.255 RESID 86 (R): C 175.052 175.052 174.882 0.170 RESID 86 (R): CA 54.534 54.534 54.956 -0.422 RESID 86 (R): CB 33.333 33.333 34.134 -0.801 RESID 86 (R): H 8.248 8.248 8.383 -0.135 RESID 87 (H): N 120.780 120.780 121.489 -0.709 RESID 87 (H): HA 4.682 4.682 4.810 -0.128 RESID 87 (H): C 173.558 173.558 173.744 -0.186 RESID 87 (H): CA 54.192 54.192 55.130 -0.938 RESID 87 (H): CB 33.054 33.054 30.843 2.212 RESID 87 (H): H 8.659 8.659 8.978 -0.319 RESID 88 (M): N 126.780 126.780 125.054 1.726 RESID 88 (M): HA 5.283 5.283 4.475 0.808 RESID 88 (M): C 173.297 173.297 173.620 -0.323 RESID 88 (M): CA 54.835 54.835 55.046 -0.211 RESID 88 (M): CB 35.794 35.794 33.325 2.469 RESID 88 (M): H 8.710 8.710 8.619 0.091 RESID 89 (F): N 122.543 122.543 126.808 -4.265 RESID 89 (F): HA 5.195 5.195 5.533 -0.338 RESID 89 (F): C 174.410 174.410 175.062 -0.652 RESID 89 (F): CA 56.379 56.379 55.462 0.917 RESID 89 (F): CB 44.189 44.189 40.696 3.493 RESID 89 (F): H 8.969 8.969 9.361 -0.392 RESID 90 (S): N 116.192 116.192 120.419 -4.227 RESID 90 (S): HA 5.696 5.696 4.924 0.772 RESID 90 (S): C 173.030 173.030 173.859 -0.829 RESID 90 (S): CA 56.771 56.771 57.740 -0.969 RESID 90 (S): CB 64.961 64.961 63.829 1.132 RESID 90 (S): H 8.657 8.657 8.727 -0.070 RESID 91 (F): N 120.710 120.710 125.190 -4.480 RESID 91 (F): HA 4.887 4.887 4.709 0.178 RESID 91 (F): C 174.442 174.442 176.597 -2.155 RESID 91 (F): CA 57.425 57.425 57.639 -0.214 RESID 91 (F): CB 43.392 43.392 40.514 2.878 RESID 91 (F): H 9.001 9.001 8.556 0.445 RESID 92 (N): N 115.967 115.967 123.258 -7.291 RESID 92 (N): HA 5.107 5.107 4.832 0.275 RESID 92 (N): C 174.835 174.835 174.142 0.693 RESID 92 (N): CA 52.251 52.251 52.307 -0.056 RESID 92 (N): CB 39.889 39.889 37.944 1.945 RESID 92 (N): H 9.093 9.093 8.885 0.208 RESID 93 (N): N 118.401 118.401 116.723 1.678 RESID 93 (N): HA 4.922 4.922 4.798 0.124 RESID 93 (N): C 174.524 174.524 174.606 -0.082 RESID 93 (N): CA 53.013 53.013 53.504 -0.491 RESID 93 (N): CB 41.761 41.761 39.867 1.894 RESID 93 (N): H 7.252 7.252 7.514 -0.262 RESID 94 (R): N 129.175 129.175 124.793 4.382 RESID 94 (R): HA 3.865 3.865 3.999 -0.134 RESID 94 (R): C 176.797 176.797 177.016 -0.219 RESID 94 (R): CA 59.483 59.483 59.601 -0.118 RESID 94 (R): CB 30.129 30.129 30.062 0.066 RESID 94 (R): H 9.309 9.309 9.001 0.308 RESID 95 (T): N 115.594 115.594 113.672 1.922 RESID 95 (T): HA 4.021 4.021 4.052 -0.031 RESID 95 (T): C 176.735 176.735 176.138 0.597 RESID 95 (T): CA 66.430 66.430 66.493 -0.063 RESID 95 (T): CB 68.357 68.357 68.112 0.245 RESID 95 (T): H 7.973 7.973 8.183 -0.210 RESID 96 (V): N 121.833 121.833 122.367 -0.534 RESID 96 (V): HA 3.783 3.783 3.667 0.116 RESID 96 (V): C 177.561 177.561 177.821 -0.260 RESID 96 (V): CA 66.125 66.125 66.384 -0.259 RESID 96 (V): CB 32.201 32.201 31.438 0.763 RESID 96 (V): H 7.565 7.565 7.656 -0.091 RESID 97 (M): N 117.429 117.429 117.403 0.026 RESID 97 (M): HA 4.551 4.551 3.420 1.131 RESID 97 (M): C 177.257 177.257 177.588 -0.331 RESID 97 (M): CA 59.753 59.753 58.436 1.317 RESID 97 (M): CB 32.515 32.515 31.571 0.944 RESID 97 (M): H 7.336 7.336 8.131 -0.795 RESID 98 (D): N 118.159 118.159 120.173 -2.014 RESID 98 (D): HA 4.315 4.315 4.289 0.026 RESID 98 (D): C 178.771 178.771 177.704 1.067 RESID 98 (D): CA 57.604 57.604 57.235 0.369 RESID 98 (D): CB 39.664 39.664 41.060 -1.397 RESID 98 (D): H 8.712 8.712 8.357 0.355 RESID 99 (N): N 120.354 120.354 117.056 3.298 RESID 99 (N): HA 4.480 4.480 4.590 -0.110 RESID 99 (N): C 178.232 178.232 177.689 0.543 RESID 99 (N): CA 56.300 56.300 55.144 1.156 RESID 99 (N): CB 38.448 38.448 39.237 -0.789 RESID 99 (N): H 8.084 8.084 7.963 0.121 RESID 100 (I): N 120.990 120.990 122.220 -1.230 RESID 100 (I): HA 3.637 3.637 3.997 -0.360 RESID 100 (I): C 177.463 177.463 177.745 -0.282 RESID 100 (I): CA 62.773 62.773 63.792 -1.019 RESID 100 (I): CB 35.467 35.467 37.904 -2.437 RESID 100 (I): H 8.017 8.017 8.477 -0.460 RESID 101 (K): N 120.814 120.814 119.699 1.115 RESID 101 (K): HA 3.635 3.635 3.814 -0.179 RESID 101 (K): C 177.365 177.365 179.036 -1.671 RESID 101 (K): CA 60.636 60.636 59.863 0.773 RESID 101 (K): CB 32.991 32.991 32.313 0.678 RESID 101 (K): H 8.944 8.944 8.204 0.740 RESID 102 (M): N 116.514 116.514 113.820 2.694 RESID 102 (M): HA 4.209 4.209 4.362 -0.153 RESID 102 (M): C 178.925 178.925 177.660 1.265 RESID 102 (M): CA 58.720 58.720 58.735 -0.015 RESID 102 (M): CB 32.299 32.299 32.302 -0.003 RESID 102 (M): H 8.123 8.123 7.620 0.503 RESID 103 (T): N 118.583 118.583 118.863 -0.280 RESID 103 (T): HA 3.882 3.882 3.925 -0.043 RESID 103 (T): C 176.474 176.474 176.724 -0.250 RESID 103 (T): CA 66.489 66.489 66.417 0.072 RESID 103 (T): CB 67.864 67.864 68.603 -0.739 RESID 103 (T): H 7.768 7.768 7.803 -0.035 RESID 104 (L): N 119.575 119.575 121.075 -1.500 RESID 104 (L): HA 3.882 3.882 3.894 -0.012 RESID 104 (L): C 177.935 177.935 179.154 -1.219 RESID 104 (L): CA 57.976 57.976 58.346 -0.370 RESID 104 (L): CB 42.322 42.322 41.155 1.167 RESID 104 (L): H 8.537 8.537 7.956 0.581 RESID 105 (Q): N 119.463 119.463 117.533 1.930 RESID 105 (Q): HA 3.709 3.709 3.830 -0.121 RESID 105 (Q): C 178.507 178.507 178.378 0.129 RESID 105 (Q): CA 59.740 59.740 58.956 0.784 RESID 105 (Q): CB 28.639 28.639 28.119 0.520 RESID 105 (Q): H 8.736 8.736 7.674 1.062 RESID 106 (Q): N 118.984 118.984 118.529 0.455 RESID 106 (Q): HA 3.976 3.976 4.011 -0.035 RESID 106 (Q): C 178.454 178.454 177.913 0.541 RESID 106 (Q): CA 59.018 59.018 58.652 0.366 RESID 106 (Q): CB 28.452 28.452 28.257 0.195 RESID 106 (Q): H 7.689 7.689 8.214 -0.525 RESID 107 (I): N 119.928 119.928 118.598 1.330 RESID 107 (I): HA 3.463 3.463 3.956 -0.493 RESID 107 (I): C 177.492 177.492 178.033 -0.541 RESID 107 (I): CA 65.442 65.442 63.777 1.665 RESID 107 (I): CB 39.495 39.495 38.679 0.816 RESID 107 (I): H 7.910 7.910 7.390 0.520 RESID 108 (I): N 117.958 117.958 121.061 -3.103 RESID 108 (I): HA 3.759 3.759 1.304 2.455 RESID 108 (I): C 178.625 178.625 177.698 0.927 RESID 108 (I): CA 65.579 65.579 64.904 0.674 RESID 108 (I): CB 38.252 38.252 36.581 1.671 RESID 108 (I): H 8.767 8.767 8.433 0.334 RESID 109 (S): N 113.450 113.450 114.763 -1.313 RESID 109 (S): HA 4.271 4.271 3.951 0.320 RESID 109 (S): C 175.966 175.966 176.312 -0.346 RESID 109 (S): CA 62.205 62.205 61.319 0.886 RESID 109 (S): CB 63.094 63.094 62.801 0.293 RESID 109 (S): H 7.797 7.797 8.115 -0.318 RESID 110 (R): N 120.739 120.739 120.922 -0.183 RESID 110 (R): HA 4.119 4.119 4.153 -0.034 RESID 110 (R): C 179.056 179.056 178.907 0.149 RESID 110 (R): CA 58.820 58.820 58.896 -0.076 RESID 110 (R): CB 29.799 29.799 29.948 -0.149 RESID 110 (R): H 7.450 7.450 8.102 -0.652 RESID 111 (Y): N 117.972 117.972 119.846 -1.874 RESID 111 (Y): HA 4.706 4.706 4.341 0.365 RESID 111 (Y): C 177.853 177.853 178.050 -0.197 RESID 111 (Y): CA 58.613 58.613 58.285 0.328 RESID 111 (Y): CB 37.308 37.308 37.576 -0.268 RESID 111 (Y): H 7.558 7.558 8.422 -0.864 RESID 112 (K): N 120.615 120.615 117.888 2.727 RESID 112 (K): HA 4.381 4.381 4.185 0.196 RESID 112 (K): C 177.893 177.893 177.995 -0.102 RESID 112 (K): CA 57.589 57.589 57.631 -0.042 RESID 112 (K): CB 32.603 32.603 32.092 0.511 RESID 112 (K): H 8.080 8.080 7.429 0.651 RESID 113 (D): N 120.325 120.325 119.988 0.337 RESID 113 (D): HA 4.644 4.644 4.481 0.163 RESID 113 (D): C 176.950 176.950 177.135 -0.185 RESID 113 (D): CA 55.263 55.263 55.999 -0.736 RESID 113 (D): CB 40.891 40.891 41.089 -0.198 RESID 113 (D): H 8.191 8.191 8.266 -0.075 RESID 114 (A): N 122.906 122.906 120.919 1.987 RESID 114 (A): HA 4.348 4.348 4.339 0.009 RESID 114 (A): C 178.055 178.055 178.033 0.022 RESID 114 (A): CA 53.174 53.174 52.065 1.109 RESID 114 (A): CB 19.100 19.100 19.628 -0.528 RESID 114 (A): H 7.900 7.900 7.727 0.173 N HA C CA CB H RESID 3 (H): 0.209 0.167 -0.646 -0.633 0.323 0.190 RESID 4 (S): 0.389 0.548 0.588 -0.501 -0.571 0.262 RESID 5 (G): -0.880 ----- -1.125 -0.250 ----- -0.600 RESID 6 (A): 1.190 0.461 1.059 0.975 -0.728 0.095 RESID 7 (A): -2.768 0.180 1.298 1.097 2.280 0.711 RESID 8 (I): 6.055 -0.105 0.205 1.704 1.460 0.893 RESID 9 (F): 0.431 -0.420 -1.015 1.646 -0.423 -0.454 RESID 10 (E): -1.826 -0.323 -0.197 0.019 -0.981 -0.180 RESID 11 (K): -6.611 -0.463 0.120 0.565 -2.207 -0.466 RESID 12 (V): 4.024 0.137 0.107 0.867 -0.039 0.656 RESID 13 (S): 3.910 -0.432 1.272 2.728 -1.690 0.321 RESID 14 (G): 2.637 ----- 0.144 0.942 ----- 0.089 RESID 15 (I): 2.854 0.278 0.991 0.558 0.168 -0.127 RESID 16 (I): 1.560 0.547 -0.987 0.112 1.244 0.473 RESID 17 (A): -2.546 0.186 0.194 0.321 0.638 1.111 RESID 18 (I): -1.888 0.434 -1.397 -0.724 0.202 0.200 RESID 19 (N): 3.789 0.143 -0.476 -0.525 -0.224 0.515 RESID 20 (E): -1.920 0.514 0.125 -1.693 1.403 0.710 RESID 21 (D): 3.642 0.073 -0.787 0.960 -0.191 0.555 RESID 22 (V): -4.051 -0.074 -1.433 -1.281 0.535 -0.390 RESID 23 (S): 1.750 0.126 ----- -3.712 1.654 -0.310 RESID 24 (P): ----- 0.373 -1.101 0.677 2.760 ----- RESID 25 (A): -1.105 0.175 -0.926 0.449 0.218 -0.224 RESID 26 (E): 0.897 -0.021 -0.111 -0.947 1.072 -0.192 RESID 27 (L): 2.546 -0.155 -1.125 0.331 1.624 -0.208 RESID 28 (T): -0.046 0.284 -0.826 -1.357 2.172 0.205 RESID 29 (W): -2.343 0.524 -0.316 -0.395 1.471 0.029 RESID 30 (R): -3.085 0.253 -0.754 -0.189 0.107 -1.486 RESID 31 (S): -3.602 0.755 1.055 -2.484 0.751 -0.647 RESID 32 (T): 2.649 -0.315 0.067 0.693 -0.324 -0.268 RESID 33 (D): -2.850 0.007 0.374 -0.225 -0.464 -0.135 RESID 34 (G): 2.987 ----- -0.645 0.004 ----- -0.290 RESID 35 (D): -0.208 0.043 -0.466 -0.929 -0.331 -0.212 RESID 36 (K): 7.116 0.243 0.972 0.067 0.720 0.323 RESID 37 (V): 2.122 0.034 0.786 -0.610 0.534 -0.040 RESID 38 (H): -1.174 0.009 -1.192 1.198 0.298 0.128 RESID 39 (T): 3.072 0.403 -0.111 -0.483 1.339 -0.140 RESID 40 (V): -0.492 -0.200 0.752 0.778 -0.922 0.219 RESID 41 (V): 1.022 -0.495 2.686 4.134 0.635 0.394 RESID 42 (L): 0.922 -0.107 -1.710 1.128 -0.265 0.427 RESID 43 (S): -2.470 0.158 -0.838 -0.988 -1.914 -1.062 RESID 44 (T): -3.819 0.326 -2.354 -2.007 0.769 -0.166 RESID 45 (I): -3.174 0.084 -1.960 -3.435 0.901 -1.034 RESID 46 (D): -0.342 0.353 -0.178 -1.890 2.819 0.705 RESID 47 (K): -0.138 0.226 -1.120 -0.807 1.954 0.039 RESID 48 (L): 1.086 0.080 -1.864 -1.132 2.077 0.526 RESID 49 (Q): -3.601 0.732 0.627 -0.486 1.125 -0.141 RESID 50 (A): -1.183 0.590 0.979 -0.434 2.098 0.988 RESID 51 (T): -0.422 0.343 ----- -2.017 -0.215 -0.550 RESID 52 (P): ----- 0.120 1.327 -0.077 -0.059 ----- RESID 53 (A): 3.710 -0.094 -1.678 0.350 -0.847 0.676 RESID 54 (S): -3.595 -0.147 0.554 -1.282 -0.313 -0.585 RESID 55 (S): 0.051 -0.083 0.583 -0.443 0.200 0.321 RESID 56 (E): 1.231 0.128 1.787 -0.599 -0.537 0.108 RESID 57 (K): 0.418 0.087 0.238 -0.018 1.240 0.146 RESID 58 (M): -0.587 -0.419 -1.170 0.196 2.126 0.120 RESID 59 (M): -0.075 0.576 0.490 -0.421 1.617 -0.912 RESID 60 (L): -3.762 0.542 0.637 -0.737 2.711 -0.643 RESID 61 (R): -1.984 -0.292 -0.976 0.384 0.170 -0.425 RESID 62 (L): 0.704 0.035 -0.453 0.028 -1.272 0.207 RESID 63 (I): -0.345 0.406 -0.135 0.263 1.003 -0.111 RESID 64 (G): 3.255 ----- -1.068 2.008 ----- 0.318 RESID 65 (K): -5.405 0.243 1.191 -1.088 1.647 0.195 RESID 66 (V): -0.464 -0.103 -0.452 0.800 0.064 0.408 RESID 67 (D): 0.505 -0.177 -0.071 -1.117 -0.449 -0.259 RESID 68 (E): 4.451 -0.082 -0.539 -1.342 0.048 0.479 RESID 69 (S): 2.476 0.052 -0.399 -0.171 0.383 0.285 RESID 70 (K): 2.072 0.247 0.266 -1.204 -0.418 0.092 RESID 71 (K): 4.436 0.319 1.034 -0.460 1.987 -0.385 RESID 72 (R): 1.847 0.014 0.877 0.377 -1.244 0.412 RESID 73 (K): 1.354 0.315 1.507 0.688 -0.220 0.119 RESID 74 (D): 2.193 -0.022 -0.039 -0.480 -1.824 0.249 RESID 75 (N): -2.530 0.008 0.432 -0.141 -0.361 -0.214 RESID 76 (E): 0.433 0.000 0.125 0.581 0.576 0.420 RESID 77 (G): -1.141 ----- -0.223 -0.747 ----- 0.190 RESID 78 (N): 2.168 0.165 0.577 0.554 -0.761 0.812 RESID 79 (E): 4.020 -0.166 0.438 0.832 -1.628 0.336 RESID 80 (V): -1.596 0.027 -0.755 -2.526 0.600 -0.594 RESID 81 (V): 6.713 0.515 ----- -2.329 1.054 0.462 RESID 82 (P): ----- 0.122 0.064 -0.818 0.383 ----- RESID 83 (K): -2.874 0.044 ----- -0.816 -0.730 0.059 RESID 84 (P): ----- -0.205 0.784 -0.124 0.297 ----- RESID 85 (Q): -1.783 -0.305 0.246 0.957 -1.250 -0.115 RESID 86 (R): 1.535 0.255 0.170 -0.422 -0.801 -0.135 RESID 87 (H): -0.709 -0.128 -0.186 -0.938 2.212 -0.319 RESID 88 (M): 1.726 0.808 -0.323 -0.211 2.469 0.091 RESID 89 (F): -4.265 -0.338 -0.652 0.917 3.493 -0.392 RESID 90 (S): -4.227 0.772 -0.829 -0.969 1.132 -0.070 RESID 91 (F): -4.480 0.178 -2.155 -0.214 2.878 0.445 RESID 92 (N): -7.291 0.275 0.693 -0.056 1.945 0.208 RESID 93 (N): 1.678 0.124 -0.082 -0.491 1.894 -0.262 RESID 94 (R): 4.382 -0.134 -0.219 -0.118 0.066 0.308 RESID 95 (T): 1.922 -0.031 0.597 -0.063 0.245 -0.210 RESID 96 (V): -0.534 0.116 -0.260 -0.259 0.763 -0.091 RESID 97 (M): 0.026 1.131 -0.331 1.317 0.944 -0.795 RESID 98 (D): -2.014 0.026 1.067 0.369 -1.397 0.355 RESID 99 (N): 3.298 -0.110 0.543 1.156 -0.789 0.121 RESID 100 (I): -1.230 -0.360 -0.282 -1.019 -2.437 -0.460 RESID 101 (K): 1.115 -0.179 -1.671 0.773 0.678 0.740 RESID 102 (M): 2.694 -0.153 1.265 -0.015 -0.003 0.503 RESID 103 (T): -0.280 -0.043 -0.250 0.072 -0.739 -0.035 RESID 104 (L): -1.500 -0.012 -1.219 -0.370 1.167 0.581 RESID 105 (Q): 1.930 -0.121 0.129 0.784 0.520 1.062 RESID 106 (Q): 0.455 -0.035 0.541 0.366 0.195 -0.525 RESID 107 (I): 1.330 -0.493 -0.541 1.665 0.816 0.520 RESID 108 (I): -3.103 2.455 0.927 0.674 1.671 0.334 RESID 109 (S): -1.313 0.320 -0.346 0.886 0.293 -0.318 RESID 110 (R): -0.183 -0.034 0.149 -0.076 -0.149 -0.652 RESID 111 (Y): -1.874 0.365 -0.197 0.328 -0.268 -0.864 RESID 112 (K): 2.727 0.196 -0.102 -0.042 0.511 0.651 RESID 113 (D): 0.337 0.163 -0.185 -0.736 -0.198 -0.075 RESID 114 (A): 1.987 0.009 0.022 1.109 -0.528 0.173 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 109 Average Difference: -0.123 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 118 Average Difference: -0.118 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 109 Average Difference: 0.088 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 113 Average Difference: 0.112 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 108 Average Difference: -0.412 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 109 Average Difference: -0.042 +/- 0.479 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.290 -1.235 RESID 2 (S): HA 4.418 4.418 4.255 0.163 RESID 2 (S): C 174.994 174.994 174.588 0.406 RESID 2 (S): CA 58.540 58.540 59.204 -0.664 RESID 2 (S): CB 63.748 63.748 63.061 0.687 RESID 2 (S): H 8.061 8.061 8.332 -0.271 RESID 3 (H): N 119.062 119.062 116.660 2.402 RESID 3 (H): HA 4.735 4.735 4.598 0.137 RESID 3 (H): C 173.417 173.417 173.815 -0.398 RESID 3 (H): CA 55.304 55.304 55.296 0.008 RESID 3 (H): CB 29.547 29.547 29.412 0.135 RESID 3 (H): H 8.410 8.410 8.299 0.111 RESID 4 (S): N 113.520 113.520 112.635 0.885 RESID 4 (S): HA 5.516 5.516 5.117 0.399 RESID 4 (S): C 173.602 173.602 172.885 0.717 RESID 4 (S): CA 57.005 57.005 57.456 -0.451 RESID 4 (S): CB 65.989 65.989 66.392 -0.403 RESID 4 (S): H 7.817 7.817 7.349 0.468 RESID 5 (G): N 106.959 106.959 105.898 1.061 RESID 5 (G): C 171.058 171.058 172.147 -1.089 RESID 5 (G): CA 45.471 45.471 45.827 -0.356 RESID 5 (G): H 8.356 8.356 8.775 -0.419 RESID 6 (A): N 125.264 125.264 124.608 0.656 RESID 6 (A): HA 4.961 4.961 4.558 0.403 RESID 6 (A): C 176.831 176.831 175.514 1.317 RESID 6 (A): CA 52.745 52.745 51.877 0.868 RESID 6 (A): CB 19.380 19.380 19.979 -0.599 RESID 6 (A): H 8.641 8.641 8.588 0.053 RESID 7 (A): N 119.937 119.937 123.580 -3.643 RESID 7 (A): HA 4.655 4.655 4.351 0.304 RESID 7 (A): C 176.683 176.683 175.410 1.273 RESID 7 (A): CA 51.745 51.745 50.192 1.553 RESID 7 (A): CB 24.037 24.037 21.962 2.075 RESID 7 (A): H 8.370 8.370 7.905 0.465 RESID 8 (I): N 125.430 125.430 119.439 5.991 RESID 8 (I): HA 4.995 4.995 5.261 -0.266 RESID 8 (I): C 175.310 175.310 175.044 0.266 RESID 8 (I): CA 59.952 59.952 58.216 1.736 RESID 8 (I): CB 39.687 39.687 38.531 1.157 RESID 8 (I): H 9.349 9.349 8.467 0.882 RESID 9 (F): N 128.906 128.906 127.615 1.291 RESID 9 (F): HA 4.292 4.292 4.479 -0.187 RESID 9 (F): C 173.925 173.925 174.620 -0.695 RESID 9 (F): CA 56.271 56.271 55.074 1.197 RESID 9 (F): CB 39.567 39.567 40.005 -0.438 RESID 9 (F): H 8.450 8.450 8.801 -0.351 RESID 10 (E): N 126.509 126.509 127.464 -0.955 RESID 10 (E): HA 3.204 3.204 3.546 -0.342 RESID 10 (E): C 175.157 175.157 175.464 -0.307 RESID 10 (E): CA 56.779 56.779 56.801 -0.022 RESID 10 (E): CB 26.449 26.449 26.867 -0.418 RESID 10 (E): H 8.749 8.749 8.811 -0.062 RESID 11 (K): N 105.729 105.729 110.279 -4.550 RESID 11 (K): HA 3.403 3.403 3.842 -0.439 RESID 11 (K): C 175.543 175.543 175.454 0.089 RESID 11 (K): CA 58.554 58.554 57.828 0.726 RESID 11 (K): CB 30.177 30.177 31.132 -0.955 RESID 11 (K): H 7.931 7.931 8.347 -0.416 RESID 12 (V): N 123.753 123.753 121.198 2.555 RESID 12 (V): HA 4.417 4.417 4.257 0.160 RESID 12 (V): C 175.120 175.120 175.308 -0.188 RESID 12 (V): CA 61.772 61.772 61.277 0.495 RESID 12 (V): CB 34.281 34.281 34.242 0.038 RESID 12 (V): H 7.901 7.901 7.349 0.552 RESID 13 (S): N 121.941 121.941 119.184 2.757 RESID 13 (S): HA 4.627 4.627 4.986 -0.359 RESID 13 (S): C 175.339 175.339 174.101 1.238 RESID 13 (S): CA 59.813 59.813 57.389 2.424 RESID 13 (S): CB 63.763 63.763 63.853 -0.090 RESID 13 (S): H 8.876 8.876 8.625 0.251 RESID 14 (G): N 113.199 113.199 112.053 1.146 RESID 14 (G): C 172.742 172.742 172.153 0.589 RESID 14 (G): CA 46.520 46.520 44.234 2.286 RESID 14 (G): H 8.277 8.277 9.063 -0.786 RESID 15 (I): N 123.240 123.240 119.498 3.742 RESID 15 (I): HA 4.810 4.810 4.439 0.371 RESID 15 (I): C 175.370 175.370 173.885 1.485 RESID 15 (I): CA 59.320 59.320 58.639 0.681 RESID 15 (I): CB 41.606 41.606 39.910 1.696 RESID 15 (I): H 8.298 8.298 8.592 -0.294 RESID 16 (I): N 127.865 127.865 128.447 -0.582 RESID 16 (I): HA 5.000 5.000 4.509 0.491 RESID 16 (I): C 173.119 173.119 174.083 -0.964 RESID 16 (I): CA 59.755 59.755 59.937 -0.182 RESID 16 (I): CB 41.868 41.868 39.503 2.365 RESID 16 (I): H 9.428 9.428 8.983 0.445 RESID 17 (A): N 127.742 127.742 131.861 -4.119 RESID 17 (A): HA 5.074 5.074 4.978 0.096 RESID 17 (A): C 176.203 176.203 175.658 0.545 RESID 17 (A): CA 51.391 51.391 50.062 1.329 RESID 17 (A): CB 22.190 22.190 21.248 0.942 RESID 17 (A): H 8.966 8.966 9.012 -0.046 RESID 18 (I): N 122.269 122.269 124.028 -1.759 RESID 18 (I): HA 4.621 4.621 4.461 0.160 RESID 18 (I): C 174.306 174.306 175.921 -1.615 RESID 18 (I): CA 60.500 60.500 61.026 -0.526 RESID 18 (I): CB 39.147 39.147 39.226 -0.079 RESID 18 (I): H 8.672 8.672 8.288 0.384 RESID 19 (N): N 127.575 127.575 124.791 2.784 RESID 19 (N): HA 5.062 5.062 4.827 0.235 RESID 19 (N): C 174.730 174.730 174.409 0.321 RESID 19 (N): CA 51.729 51.729 52.583 -0.854 RESID 19 (N): CB 39.496 39.496 39.999 -0.503 RESID 19 (N): H 9.350 9.350 9.020 0.330 RESID 20 (E): N 121.547 121.547 122.381 -0.834 RESID 20 (E): HA 4.677 4.677 4.102 0.575 RESID 20 (E): C 176.091 176.091 175.849 0.242 RESID 20 (E): CA 55.802 55.802 57.908 -2.106 RESID 20 (E): CB 30.672 30.672 29.800 0.872 RESID 20 (E): H 9.037 9.037 8.276 0.761 RESID 21 (D): N 121.086 121.086 118.313 2.773 RESID 21 (D): HA 4.629 4.629 4.580 0.049 RESID 21 (D): C 175.651 175.651 176.623 -0.972 RESID 21 (D): CA 55.499 55.499 54.528 0.971 RESID 21 (D): CB 40.550 40.550 40.643 -0.093 RESID 21 (D): H 8.706 8.706 8.357 0.349 RESID 22 (V): N 113.108 113.108 117.245 -4.137 RESID 22 (V): HA 4.316 4.316 4.256 0.060 RESID 22 (V): C 173.407 173.407 174.934 -1.527 RESID 22 (V): CA 59.153 59.153 60.776 -1.623 RESID 22 (V): CB 34.029 34.029 33.377 0.652 RESID 22 (V): H 6.819 6.819 7.253 -0.434 RESID 23 (S): N 115.009 115.009 113.851 1.158 RESID 23 (S): HA 4.735 4.735 4.625 0.110 RESID 23 (S): CA 53.848 53.848 57.216 -3.368 RESID 23 (S): CB 64.810 64.810 63.958 0.852 RESID 23 (S): H 8.032 8.032 8.117 -0.085 RESID 24 (P): HA 4.784 4.784 4.442 0.342 RESID 24 (P): C 174.825 174.825 176.103 -1.278 RESID 24 (P): CA 62.848 62.848 62.547 0.301 RESID 24 (P): CB 34.801 34.801 32.570 2.231 RESID 25 (A): N 120.477 120.477 121.953 -1.476 RESID 25 (A): HA 4.515 4.515 4.292 0.223 RESID 25 (A): C 175.878 175.878 176.739 -0.861 RESID 25 (A): CA 52.608 52.608 52.383 0.225 RESID 25 (A): CB 20.454 20.454 20.041 0.413 RESID 25 (A): H 8.013 8.013 8.257 -0.244 RESID 26 (E): N 115.417 115.417 114.381 1.036 RESID 26 (E): HA 5.071 5.071 5.083 -0.012 RESID 26 (E): C 174.599 174.599 174.290 0.309 RESID 26 (E): CA 53.987 53.987 55.614 -1.627 RESID 26 (E): CB 34.265 34.265 32.717 1.548 RESID 26 (E): H 7.821 7.821 7.932 -0.111 RESID 27 (L): N 124.622 124.622 121.851 2.771 RESID 27 (L): HA 5.038 5.038 4.854 0.184 RESID 27 (L): C 174.704 174.704 174.960 -0.256 RESID 27 (L): CA 53.757 53.757 53.615 0.142 RESID 27 (L): CB 45.646 45.646 45.583 0.063 RESID 27 (L): H 8.863 8.863 9.084 -0.221 RESID 28 (T): N 121.755 121.755 118.976 2.779 RESID 28 (T): HA 5.152 5.152 4.835 0.317 RESID 28 (T): C 172.573 172.573 173.173 -0.600 RESID 28 (T): CA 61.452 61.452 61.552 -0.100 RESID 28 (T): CB 71.480 71.480 69.008 2.472 RESID 28 (T): H 9.276 9.276 8.312 0.964 RESID 29 (W): N 128.764 128.764 130.901 -2.137 RESID 29 (W): HA 5.448 5.448 5.163 0.285 RESID 29 (W): C 173.881 173.881 174.287 -0.406 RESID 29 (W): CA 55.790 55.790 55.974 -0.184 RESID 29 (W): CB 32.330 32.330 31.238 1.092 RESID 29 (W): H 9.383 9.383 9.538 -0.155 RESID 30 (R): N 126.417 126.417 127.719 -1.302 RESID 30 (R): HA 4.807 4.807 4.793 0.014 RESID 30 (R): C 174.712 174.712 175.585 -0.873 RESID 30 (R): CA 53.468 53.468 53.283 0.185 RESID 30 (R): CB 33.818 33.818 32.829 0.989 RESID 30 (R): H 7.579 7.579 9.006 -1.427 RESID 31 (S): N 118.415 118.415 119.700 -1.285 RESID 31 (S): HA 4.480 4.480 3.761 0.719 RESID 31 (S): C 176.360 176.360 175.232 1.128 RESID 31 (S): CA 58.070 58.070 60.324 -2.254 RESID 31 (S): CB 64.272 64.272 63.735 0.537 RESID 31 (S): H 8.078 8.078 8.687 -0.609 RESID 32 (T): N 119.175 119.175 117.743 1.432 RESID 32 (T): HA 3.847 3.847 4.100 -0.253 RESID 32 (T): C 175.602 175.602 175.504 0.098 RESID 32 (T): CA 66.265 66.265 65.734 0.531 RESID 32 (T): CB 68.557 68.557 69.053 -0.496 RESID 32 (T): H 8.520 8.520 8.573 -0.053 RESID 33 (D): N 117.286 117.286 120.051 -2.765 RESID 33 (D): HA 4.617 4.617 4.638 -0.021 RESID 33 (D): C 177.056 177.056 176.633 0.423 RESID 33 (D): CA 54.225 54.225 54.972 -0.747 RESID 33 (D): CB 40.878 40.878 41.163 -0.285 RESID 33 (D): H 8.223 8.223 8.431 -0.208 RESID 34 (G): N 109.197 109.197 106.640 2.557 RESID 34 (G): C 173.762 173.762 174.310 -0.548 RESID 34 (G): CA 45.399 45.399 45.344 0.054 RESID 34 (G): H 7.914 7.914 8.040 -0.126 RESID 35 (D): N 118.081 118.081 119.391 -1.310 RESID 35 (D): HA 4.519 4.519 4.685 -0.166 RESID 35 (D): C 175.366 175.366 176.360 -0.994 RESID 35 (D): CA 54.860 54.860 54.621 0.239 RESID 35 (D): CB 40.973 40.973 41.110 -0.137 RESID 35 (D): H 8.238 8.238 8.521 -0.283 RESID 36 (K): N 120.362 120.362 116.102 4.260 RESID 36 (K): HA 4.834 4.834 4.472 0.362 RESID 36 (K): C 174.568 174.568 173.764 0.804 RESID 36 (K): CA 55.536 55.536 55.485 0.051 RESID 36 (K): CB 35.779 35.779 35.017 0.762 RESID 36 (K): H 7.749 7.749 7.785 -0.036 RESID 37 (V): N 121.758 121.758 119.932 1.826 RESID 37 (V): HA 5.271 5.271 5.271 -0.000 RESID 37 (V): C 175.209 175.209 174.305 0.904 RESID 37 (V): CA 60.263 60.263 61.052 -0.789 RESID 37 (V): CB 35.983 35.983 35.362 0.621 RESID 37 (V): H 8.526 8.526 8.565 -0.039 RESID 38 (H): N 126.087 126.087 128.570 -2.483 RESID 38 (H): HA 5.021 5.021 5.012 0.009 RESID 38 (H): C 173.116 173.116 174.368 -1.252 RESID 38 (H): CA 55.808 55.808 54.725 1.083 RESID 38 (H): CB 32.983 32.983 32.545 0.438 RESID 38 (H): H 9.633 9.633 9.757 -0.124 RESID 39 (T): N 124.455 124.455 120.108 4.347 RESID 39 (T): HA 5.155 5.155 5.152 0.003 RESID 39 (T): C 173.102 173.102 173.613 -0.511 RESID 39 (T): CA 61.637 61.637 61.118 0.519 RESID 39 (T): CB 70.716 70.716 69.833 0.883 RESID 39 (T): H 8.415 8.415 8.491 -0.076 RESID 40 (V): N 126.066 126.066 123.031 3.035 RESID 40 (V): HA 3.953 3.953 4.121 -0.168 RESID 40 (V): C 174.693 174.693 173.818 0.875 RESID 40 (V): CA 60.348 60.348 60.587 -0.239 RESID 40 (V): CB 34.274 34.274 35.661 -1.387 RESID 40 (V): H 9.387 9.387 9.122 0.265 RESID 41 (V): N 129.775 129.775 128.802 0.973 RESID 41 (V): HA 3.988 3.988 4.380 -0.392 RESID 41 (V): C 179.424 179.424 176.514 2.910 RESID 41 (V): CA 63.744 63.744 61.273 2.471 RESID 41 (V): CB 30.951 30.951 31.118 -0.167 RESID 41 (V): H 9.021 9.021 8.786 0.235 RESID 42 (L): N 129.645 129.645 127.942 1.703 RESID 42 (L): HA 3.973 3.973 4.061 -0.088 RESID 42 (L): C 176.259 176.259 177.875 -1.616 RESID 42 (L): CA 58.643 58.643 57.550 1.093 RESID 42 (L): CB 40.828 40.828 41.343 -0.515 RESID 42 (L): H 9.147 9.147 8.708 0.439 RESID 43 (S): N 110.158 110.158 111.304 -1.146 RESID 43 (S): HA 4.310 4.310 4.105 0.205 RESID 43 (S): C 175.263 175.263 175.759 -0.496 RESID 43 (S): CA 59.620 59.620 60.693 -1.073 RESID 43 (S): CB 61.543 61.543 63.352 -1.809 RESID 43 (S): H 7.006 7.006 8.259 -1.253 RESID 44 (T): N 110.206 110.206 113.472 -3.266 RESID 44 (T): HA 4.504 4.504 4.149 0.355 RESID 44 (T): C 173.489 173.489 175.650 -2.161 RESID 44 (T): CA 62.024 62.024 64.345 -2.321 RESID 44 (T): CB 69.805 69.805 69.125 0.680 RESID 44 (T): H 7.571 7.571 7.722 -0.151 RESID 45 (I): N 120.322 120.322 124.363 -4.041 RESID 45 (I): HA 4.267 4.267 4.207 0.060 RESID 45 (I): C 174.103 174.103 176.222 -2.119 RESID 45 (I): CA 57.970 57.970 61.794 -3.824 RESID 45 (I): CB 36.560 36.560 35.762 0.798 RESID 45 (I): H 6.975 6.975 8.098 -1.123 RESID 46 (D): N 126.492 126.492 127.690 -1.198 RESID 46 (D): HA 4.711 4.711 4.336 0.375 RESID 46 (D): C 175.431 175.431 175.866 -0.435 RESID 46 (D): CA 54.833 54.833 56.489 -1.655 RESID 46 (D): CB 44.535 44.535 41.647 2.888 RESID 46 (D): H 9.262 9.262 8.580 0.682 RESID 47 (K): N 112.726 112.726 114.937 -2.211 RESID 47 (K): HA 4.707 4.707 4.543 0.164 RESID 47 (K): C 172.673 172.673 174.183 -1.510 RESID 47 (K): CA 54.821 54.821 55.249 -0.429 RESID 47 (K): CB 36.609 36.609 36.109 0.500 RESID 47 (K): H 7.572 7.572 7.335 0.237 RESID 48 (L): N 124.840 124.840 122.527 2.313 RESID 48 (L): HA 5.051 5.051 4.748 0.303 RESID 48 (L): C 173.965 173.965 175.681 -1.716 RESID 48 (L): CA 53.020 53.020 54.214 -1.194 RESID 48 (L): CB 45.564 45.564 43.596 1.968 RESID 48 (L): H 9.013 9.013 8.547 0.466 RESID 49 (Q): N 121.648 121.648 125.750 -4.102 RESID 49 (Q): HA 5.518 5.518 4.774 0.744 RESID 49 (Q): C 174.700 174.700 173.847 0.853 RESID 49 (Q): CA 53.599 53.599 54.695 -1.096 RESID 49 (Q): CB 34.026 34.026 33.270 0.756 RESID 49 (Q): H 9.260 9.260 9.456 -0.196 RESID 50 (A): N 122.020 122.020 125.164 -3.144 RESID 50 (A): HA 5.747 5.747 5.236 0.511 RESID 50 (A): C 177.167 177.167 176.874 0.293 RESID 50 (A): CA 50.592 50.592 51.108 -0.516 RESID 50 (A): CB 24.363 24.363 22.413 1.950 RESID 50 (A): H 9.286 9.286 8.433 0.853 RESID 51 (T): N 114.222 114.222 115.398 -1.176 RESID 51 (T): HA 4.735 4.735 4.421 0.314 RESID 51 (T): CA 59.228 59.228 60.714 -1.486 RESID 51 (T): CB 67.954 67.954 68.012 -0.058 RESID 51 (T): H 8.340 8.340 8.959 -0.619 RESID 52 (P): HA 4.570 4.570 4.524 0.046 RESID 52 (P): C 178.621 178.621 177.482 1.139 RESID 52 (P): CA 62.428 62.428 62.188 0.240 RESID 52 (P): CB 32.719 32.719 32.795 -0.076 RESID 53 (A): N 126.566 126.566 122.614 3.952 RESID 53 (A): HA 4.055 4.055 4.129 -0.074 RESID 53 (A): C 177.578 177.578 178.898 -1.320 RESID 53 (A): CA 54.820 54.820 54.438 0.383 RESID 53 (A): CB 17.857 17.857 18.590 -0.733 RESID 53 (A): H 9.109 9.109 8.467 0.642 RESID 54 (S): N 107.184 107.184 111.422 -4.238 RESID 54 (S): HA 4.235 4.235 4.355 -0.120 RESID 54 (S): C 174.838 174.838 174.328 0.510 RESID 54 (S): CA 58.116 58.116 59.279 -1.163 RESID 54 (S): CB 63.021 63.021 63.216 -0.195 RESID 54 (S): H 7.595 7.595 8.022 -0.427 RESID 55 (S): N 117.098 117.098 117.456 -0.358 RESID 55 (S): HA 4.484 4.484 4.396 0.088 RESID 55 (S): C 174.833 174.833 175.148 -0.315 RESID 55 (S): CA 57.510 57.510 58.066 -0.556 RESID 55 (S): CB 64.121 64.121 63.763 0.358 RESID 55 (S): H 7.613 7.613 7.466 0.147 RESID 56 (E): N 125.258 125.258 126.903 -1.645 RESID 56 (E): HA 4.129 4.129 4.112 0.017 RESID 56 (E): C 177.852 177.852 176.844 1.008 RESID 56 (E): CA 57.612 57.612 58.384 -0.772 RESID 56 (E): CB 29.424 29.424 29.634 -0.210 RESID 56 (E): H 8.849 8.849 8.896 -0.047 RESID 57 (K): N 119.058 119.058 115.995 3.063 RESID 57 (K): HA 4.299 4.299 4.723 -0.424 RESID 57 (K): C 175.699 175.699 175.427 0.272 RESID 57 (K): CA 55.645 55.645 53.953 1.692 RESID 57 (K): CB 33.270 33.270 34.823 -1.553 RESID 57 (K): H 8.060 8.060 7.548 0.512 RESID 58 (M): N 123.967 123.967 117.146 6.821 RESID 58 (M): HA 4.345 4.345 5.058 -0.713 RESID 58 (M): C 174.213 174.213 174.596 -0.383 RESID 58 (M): CA 55.170 55.170 54.363 0.807 RESID 58 (M): CB 35.330 35.330 35.195 0.135 RESID 58 (M): H 8.828 8.828 8.662 0.166 RESID 59 (M): N 120.929 120.929 124.002 -3.073 RESID 59 (M): HA 5.905 5.905 5.217 0.688 RESID 59 (M): C 174.521 174.521 173.465 1.056 RESID 59 (M): CA 55.038 55.038 55.646 -0.608 RESID 59 (M): CB 39.549 39.549 37.423 2.126 RESID 59 (M): H 8.528 8.528 9.514 -0.986 RESID 60 (L): N 117.623 117.623 124.208 -6.585 RESID 60 (L): HA 5.665 5.665 5.213 0.452 RESID 60 (L): C 175.763 175.763 175.118 0.645 RESID 60 (L): CA 53.185 53.185 53.852 -0.667 RESID 60 (L): CB 47.561 47.561 45.860 1.701 RESID 60 (L): H 9.052 9.052 9.721 -0.669 RESID 61 (R): N 120.407 120.407 121.184 -0.777 RESID 61 (R): HA 5.471 5.471 5.764 -0.293 RESID 61 (R): C 173.286 173.286 173.879 -0.593 RESID 61 (R): CA 54.931 54.931 54.801 0.130 RESID 61 (R): CB 35.335 35.335 35.498 -0.163 RESID 61 (R): H 9.180 9.180 9.589 -0.409 RESID 62 (L): N 126.471 126.471 125.418 1.053 RESID 62 (L): HA 5.198 5.198 5.239 -0.041 RESID 62 (L): C 175.447 175.447 176.093 -0.646 RESID 62 (L): CA 54.408 54.408 54.295 0.113 RESID 62 (L): CB 43.433 43.433 45.071 -1.638 RESID 62 (L): H 9.203 9.203 9.180 0.023 RESID 63 (I): N 123.282 123.282 123.242 0.040 RESID 63 (I): HA 4.697 4.697 4.267 0.430 RESID 63 (I): C 176.525 176.525 176.852 -0.327 RESID 63 (I): CA 59.676 59.676 60.163 -0.487 RESID 63 (I): CB 38.705 38.705 38.199 0.506 RESID 63 (I): H 8.983 8.983 9.005 -0.022 RESID 64 (G): N 115.647 115.647 110.979 4.668 RESID 64 (G): C 172.300 172.300 172.958 -0.658 RESID 64 (G): CA 45.662 45.662 43.764 1.899 RESID 64 (G): H 9.372 9.372 8.823 0.549 RESID 65 (K): N 119.107 119.107 123.400 -4.293 RESID 65 (K): HA 4.306 4.306 4.167 0.139 RESID 65 (K): C 177.404 177.404 175.988 1.416 RESID 65 (K): CA 56.501 56.501 57.303 -0.802 RESID 65 (K): CB 34.418 34.418 32.858 1.560 RESID 65 (K): H 8.289 8.289 7.984 0.305 RESID 66 (V): N 122.231 122.231 123.421 -1.190 RESID 66 (V): HA 4.079 4.079 4.114 -0.035 RESID 66 (V): C 175.253 175.253 176.069 -0.816 RESID 66 (V): CA 62.136 62.136 61.608 0.528 RESID 66 (V): CB 33.284 33.284 34.411 -1.127 RESID 66 (V): H 8.607 8.607 8.282 0.325 RESID 67 (D): N 125.538 125.538 125.263 0.275 RESID 67 (D): HA 4.699 4.699 4.974 -0.275 RESID 67 (D): C 176.601 176.601 176.435 0.166 RESID 67 (D): CA 53.058 53.058 53.981 -0.923 RESID 67 (D): CB 40.872 40.872 40.816 0.056 RESID 67 (D): H 8.457 8.457 8.830 -0.373 RESID 68 (E): N 124.433 124.433 118.839 5.594 RESID 68 (E): HA 4.124 4.124 4.119 0.005 RESID 68 (E): C 177.344 177.344 177.156 0.188 RESID 68 (E): CA 57.635 57.635 58.929 -1.294 RESID 68 (E): CB 29.680 29.680 29.259 0.421 RESID 68 (E): H 8.712 8.712 8.245 0.467 RESID 69 (S): N 115.596 115.596 113.219 2.377 RESID 69 (S): HA 4.328 4.328 4.343 -0.016 RESID 69 (S): C 175.180 175.180 175.239 -0.059 RESID 69 (S): CA 60.146 60.146 59.565 0.581 RESID 69 (S): CB 63.383 63.383 63.171 0.212 RESID 69 (S): H 8.467 8.467 8.039 0.428 RESID 70 (K): N 121.738 121.738 120.432 1.306 RESID 70 (K): HA 4.406 4.406 4.259 0.147 RESID 70 (K): C 176.165 176.165 176.557 -0.392 RESID 70 (K): CA 55.410 55.410 56.457 -1.047 RESID 70 (K): CB 32.500 32.500 33.135 -0.635 RESID 70 (K): H 7.675 7.675 7.301 0.374 RESID 71 (K): N 121.087 121.087 118.556 2.531 RESID 71 (K): HA 4.408 4.408 4.086 0.322 RESID 71 (K): C 176.134 176.134 176.320 -0.186 RESID 71 (K): CA 56.605 56.605 56.903 -0.298 RESID 71 (K): CB 33.283 33.283 30.746 2.537 RESID 71 (K): H 7.739 7.739 8.057 -0.318 RESID 72 (R): N 122.147 122.147 121.041 1.106 RESID 72 (R): HA 4.584 4.584 4.200 0.384 RESID 72 (R): C 175.217 175.217 176.285 -1.068 RESID 72 (R): CA 55.041 55.041 57.079 -2.038 RESID 72 (R): CB 32.354 32.354 31.553 0.801 RESID 72 (R): H 8.402 8.402 8.490 -0.088 RESID 73 (K): N 121.242 121.242 118.971 2.271 RESID 73 (K): HA 4.899 4.899 4.474 0.425 RESID 73 (K): C 176.966 176.966 175.068 1.898 RESID 73 (K): CA 55.365 55.365 55.318 0.047 RESID 73 (K): CB 34.631 34.631 34.850 -0.219 RESID 73 (K): H 8.386 8.386 8.141 0.245 RESID 74 (D): N 122.007 122.007 120.309 1.698 RESID 74 (D): HA 4.651 4.651 4.699 -0.048 RESID 74 (D): C 177.401 177.401 176.193 1.208 RESID 74 (D): CA 52.840 52.840 55.092 -2.252 RESID 74 (D): CB 41.008 41.008 42.359 -1.351 RESID 74 (D): H 8.559 8.559 8.610 -0.051 RESID 75 (N): N 116.263 116.263 117.100 -0.837 RESID 75 (N): HA 4.535 4.535 4.706 -0.171 RESID 75 (N): C 175.944 175.944 174.436 1.508 RESID 75 (N): CA 54.877 54.877 53.409 1.468 RESID 75 (N): CB 38.110 38.110 39.271 -1.161 RESID 75 (N): H 8.414 8.414 8.031 0.383 RESID 76 (E): N 118.940 118.940 121.830 -2.890 RESID 76 (E): HA 4.393 4.393 4.478 -0.085 RESID 76 (E): C 176.512 176.512 176.667 -0.155 RESID 76 (E): CA 56.166 56.166 55.867 0.299 RESID 76 (E): CB 30.010 30.010 29.669 0.341 RESID 76 (E): H 8.133 8.133 8.453 -0.320 RESID 77 (G): N 108.056 108.056 108.154 -0.098 RESID 77 (G): C 174.193 174.193 174.246 -0.053 RESID 77 (G): CA 45.287 45.287 45.413 -0.126 RESID 77 (G): H 8.083 8.083 8.135 -0.052 RESID 78 (N): N 119.896 119.896 118.384 1.512 RESID 78 (N): HA 4.742 4.742 4.563 0.179 RESID 78 (N): C 175.006 175.006 174.857 0.149 RESID 78 (N): CA 52.827 52.827 53.810 -0.983 RESID 78 (N): CB 38.996 38.996 39.150 -0.154 RESID 78 (N): H 8.537 8.537 8.149 0.388 RESID 79 (E): N 121.648 121.648 117.289 4.359 RESID 79 (E): HA 4.471 4.471 4.948 -0.477 RESID 79 (E): C 176.268 176.268 175.162 1.106 RESID 79 (E): CA 56.610 56.610 55.604 1.006 RESID 79 (E): CB 30.307 30.307 33.121 -2.814 RESID 79 (E): H 8.674 8.674 8.428 0.246 RESID 80 (V): N 124.083 124.083 123.257 0.826 RESID 80 (V): HA 4.248 4.248 4.417 -0.169 RESID 80 (V): C 175.537 175.537 174.527 1.010 RESID 80 (V): CA 61.465 61.465 60.971 0.493 RESID 80 (V): CB 33.553 33.553 34.712 -1.159 RESID 80 (V): H 8.554 8.554 9.146 -0.592 RESID 81 (V): N 126.640 126.640 124.537 2.103 RESID 81 (V): HA 4.427 4.427 4.471 -0.044 RESID 81 (V): CA 59.605 59.605 58.395 1.210 RESID 81 (V): CB 32.876 32.876 31.185 1.691 RESID 81 (V): H 8.390 8.390 8.517 -0.127 RESID 82 (P): HA 4.427 4.427 4.314 0.113 RESID 82 (P): C 176.034 176.034 176.692 -0.658 RESID 82 (P): CA 62.710 62.710 62.993 -0.283 RESID 82 (P): CB 32.352 32.352 31.961 0.391 RESID 83 (K): N 121.719 121.719 122.873 -1.154 RESID 83 (K): HA 4.548 4.548 4.260 0.288 RESID 83 (K): CA 53.856 53.856 55.633 -1.777 RESID 83 (K): CB 32.330 32.330 31.647 0.683 RESID 83 (K): H 8.308 8.308 8.167 0.141 RESID 84 (P): HA 4.296 4.296 4.450 -0.154 RESID 84 (P): C 176.773 176.773 176.796 -0.023 RESID 84 (P): CA 62.556 62.556 62.558 -0.002 RESID 84 (P): CB 32.618 32.618 31.570 1.048 RESID 85 (Q): N 121.395 121.395 123.192 -1.797 RESID 85 (Q): HA 4.141 4.141 4.161 -0.020 RESID 85 (Q): C 174.940 174.940 175.085 -0.145 RESID 85 (Q): CA 56.062 56.062 56.158 -0.097 RESID 85 (Q): CB 29.730 29.730 29.692 0.038 RESID 85 (Q): H 8.464 8.464 8.415 0.049 RESID 86 (R): N 121.035 121.035 119.485 1.550 RESID 86 (R): HA 5.127 5.127 4.812 0.315 RESID 86 (R): C 175.052 175.052 175.208 -0.156 RESID 86 (R): CA 54.534 54.534 55.261 -0.728 RESID 86 (R): CB 33.333 33.333 34.348 -1.015 RESID 86 (R): H 8.248 8.248 8.440 -0.192 RESID 87 (H): N 120.780 120.780 121.939 -1.159 RESID 87 (H): HA 4.682 4.682 4.712 -0.030 RESID 87 (H): C 173.558 173.558 173.769 -0.211 RESID 87 (H): CA 54.192 54.192 54.807 -0.615 RESID 87 (H): CB 33.054 33.054 30.709 2.345 RESID 87 (H): H 8.659 8.659 9.102 -0.443 RESID 88 (M): N 126.780 126.780 124.029 2.751 RESID 88 (M): HA 5.283 5.283 4.555 0.728 RESID 88 (M): C 173.297 173.297 173.919 -0.622 RESID 88 (M): CA 54.835 54.835 54.986 -0.151 RESID 88 (M): CB 35.794 35.794 34.172 1.622 RESID 88 (M): H 8.710 8.710 8.655 0.055 RESID 89 (F): N 122.543 122.543 124.351 -1.808 RESID 89 (F): HA 5.195 5.195 5.541 -0.346 RESID 89 (F): C 174.410 174.410 174.984 -0.574 RESID 89 (F): CA 56.379 56.379 55.714 0.665 RESID 89 (F): CB 44.189 44.189 41.264 2.925 RESID 89 (F): H 8.969 8.969 9.632 -0.663 RESID 90 (S): N 116.192 116.192 120.528 -4.336 RESID 90 (S): HA 5.696 5.696 4.913 0.783 RESID 90 (S): C 173.030 173.030 173.982 -0.952 RESID 90 (S): CA 56.771 56.771 58.014 -1.243 RESID 90 (S): CB 64.961 64.961 63.736 1.225 RESID 90 (S): H 8.657 8.657 8.652 0.005 RESID 91 (F): N 120.710 120.710 124.883 -4.173 RESID 91 (F): HA 4.887 4.887 4.648 0.239 RESID 91 (F): C 174.442 174.442 175.873 -1.431 RESID 91 (F): CA 57.425 57.425 58.343 -0.918 RESID 91 (F): CB 43.392 43.392 40.871 2.521 RESID 91 (F): H 9.001 9.001 8.359 0.642 RESID 92 (N): N 115.967 115.967 117.817 -1.850 RESID 92 (N): HA 5.107 5.107 4.883 0.224 RESID 92 (N): C 174.835 174.835 173.861 0.974 RESID 92 (N): CA 52.251 52.251 52.407 -0.156 RESID 92 (N): CB 39.889 39.889 39.513 0.376 RESID 92 (N): H 9.093 9.093 9.067 0.026 RESID 93 (N): N 118.401 118.401 115.698 2.703 RESID 93 (N): HA 4.922 4.922 4.822 0.100 RESID 93 (N): C 174.524 174.524 174.266 0.258 RESID 93 (N): CA 53.013 53.013 53.583 -0.570 RESID 93 (N): CB 41.761 41.761 40.009 1.752 RESID 93 (N): H 7.252 7.252 7.788 -0.536 RESID 94 (R): N 129.175 129.175 124.792 4.383 RESID 94 (R): HA 3.865 3.865 4.027 -0.162 RESID 94 (R): C 176.797 176.797 177.488 -0.691 RESID 94 (R): CA 59.483 59.483 59.240 0.243 RESID 94 (R): CB 30.129 30.129 30.319 -0.190 RESID 94 (R): H 9.309 9.309 8.771 0.538 RESID 95 (T): N 115.594 115.594 113.556 2.038 RESID 95 (T): HA 4.021 4.021 4.100 -0.079 RESID 95 (T): C 176.735 176.735 175.936 0.799 RESID 95 (T): CA 66.430 66.430 66.427 0.003 RESID 95 (T): CB 68.357 68.357 68.535 -0.178 RESID 95 (T): H 7.973 7.973 8.157 -0.184 RESID 96 (V): N 121.833 121.833 121.571 0.262 RESID 96 (V): HA 3.783 3.783 3.658 0.125 RESID 96 (V): C 177.561 177.561 177.786 -0.225 RESID 96 (V): CA 66.125 66.125 66.301 -0.176 RESID 96 (V): CB 32.201 32.201 31.562 0.639 RESID 96 (V): H 7.565 7.565 7.506 0.059 RESID 97 (M): N 117.429 117.429 117.839 -0.410 RESID 97 (M): HA 4.551 4.551 3.422 1.129 RESID 97 (M): C 177.257 177.257 177.489 -0.232 RESID 97 (M): CA 59.753 59.753 58.368 1.385 RESID 97 (M): CB 32.515 32.515 31.421 1.094 RESID 97 (M): H 7.336 7.336 8.121 -0.785 RESID 98 (D): N 118.159 118.159 120.255 -2.096 RESID 98 (D): HA 4.315 4.315 4.301 0.014 RESID 98 (D): C 178.771 178.771 178.475 0.296 RESID 98 (D): CA 57.604 57.604 57.486 0.118 RESID 98 (D): CB 39.664 39.664 40.441 -0.777 RESID 98 (D): H 8.712 8.712 8.047 0.665 RESID 99 (N): N 120.354 120.354 116.747 3.607 RESID 99 (N): HA 4.480 4.480 4.561 -0.081 RESID 99 (N): C 178.232 178.232 176.908 1.324 RESID 99 (N): CA 56.300 56.300 55.015 1.285 RESID 99 (N): CB 38.448 38.448 38.663 -0.215 RESID 99 (N): H 8.084 8.084 7.576 0.508 RESID 100 (I): N 120.990 120.990 122.367 -1.377 RESID 100 (I): HA 3.637 3.637 3.909 -0.272 RESID 100 (I): C 177.463 177.463 177.723 -0.260 RESID 100 (I): CA 62.773 62.773 63.833 -1.060 RESID 100 (I): CB 35.467 35.467 37.508 -2.041 RESID 100 (I): H 8.017 8.017 8.329 -0.312 RESID 101 (K): N 120.814 120.814 119.715 1.099 RESID 101 (K): HA 3.635 3.635 3.888 -0.253 RESID 101 (K): C 177.365 177.365 179.098 -1.733 RESID 101 (K): CA 60.636 60.636 59.936 0.700 RESID 101 (K): CB 32.991 32.991 32.112 0.879 RESID 101 (K): H 8.944 8.944 8.375 0.569 RESID 102 (M): N 116.514 116.514 116.291 0.223 RESID 102 (M): HA 4.209 4.209 4.333 -0.124 RESID 102 (M): C 178.925 178.925 178.195 0.730 RESID 102 (M): CA 58.720 58.720 58.521 0.199 RESID 102 (M): CB 32.299 32.299 32.759 -0.460 RESID 102 (M): H 8.123 8.123 7.585 0.538 RESID 103 (T): N 118.583 118.583 117.896 0.687 RESID 103 (T): HA 3.882 3.882 4.091 -0.209 RESID 103 (T): C 176.474 176.474 176.264 0.210 RESID 103 (T): CA 66.489 66.489 66.740 -0.251 RESID 103 (T): CB 67.864 67.864 69.063 -1.199 RESID 103 (T): H 7.768 7.768 7.887 -0.119 RESID 104 (L): N 119.575 119.575 121.957 -2.382 RESID 104 (L): HA 3.882 3.882 3.921 -0.039 RESID 104 (L): C 177.935 177.935 178.842 -0.907 RESID 104 (L): CA 57.976 57.976 58.631 -0.655 RESID 104 (L): CB 42.322 42.322 41.528 0.794 RESID 104 (L): H 8.537 8.537 8.822 -0.285 RESID 105 (Q): N 119.463 119.463 117.265 2.198 RESID 105 (Q): HA 3.709 3.709 3.912 -0.203 RESID 105 (Q): C 178.507 178.507 178.649 -0.142 RESID 105 (Q): CA 59.740 59.740 58.658 1.082 RESID 105 (Q): CB 28.639 28.639 27.921 0.718 RESID 105 (Q): H 8.736 8.736 7.678 1.058 RESID 106 (Q): N 118.984 118.984 118.194 0.790 RESID 106 (Q): HA 3.976 3.976 3.975 0.001 RESID 106 (Q): C 178.454 178.454 178.552 -0.098 RESID 106 (Q): CA 59.018 59.018 59.127 -0.109 RESID 106 (Q): CB 28.452 28.452 28.703 -0.251 RESID 106 (Q): H 7.689 7.689 7.618 0.071 RESID 107 (I): N 119.928 119.928 118.167 1.761 RESID 107 (I): HA 3.463 3.463 3.929 -0.466 RESID 107 (I): C 177.492 177.492 178.392 -0.900 RESID 107 (I): CA 65.442 65.442 64.188 1.254 RESID 107 (I): CB 39.495 39.495 38.492 1.003 RESID 107 (I): H 7.910 7.910 7.334 0.576 RESID 108 (I): N 117.958 117.958 121.634 -3.676 RESID 108 (I): HA 3.759 3.759 1.528 2.231 RESID 108 (I): C 178.625 178.625 177.737 0.888 RESID 108 (I): CA 65.579 65.579 64.716 0.863 RESID 108 (I): CB 38.252 38.252 36.506 1.746 RESID 108 (I): H 8.767 8.767 8.258 0.509 RESID 109 (S): N 113.450 113.450 114.707 -1.257 RESID 109 (S): HA 4.271 4.271 3.956 0.315 RESID 109 (S): C 175.966 175.966 176.806 -0.840 RESID 109 (S): CA 62.205 62.205 61.573 0.632 RESID 109 (S): CB 63.094 63.094 62.355 0.739 RESID 109 (S): H 7.797 7.797 8.155 -0.358 RESID 110 (R): N 120.739 120.739 121.279 -0.540 RESID 110 (R): HA 4.119 4.119 4.164 -0.045 RESID 110 (R): C 179.056 179.056 179.255 -0.199 RESID 110 (R): CA 58.820 58.820 58.751 0.070 RESID 110 (R): CB 29.799 29.799 30.185 -0.386 RESID 110 (R): H 7.450 7.450 8.120 -0.670 RESID 111 (Y): N 117.972 117.972 118.697 -0.725 RESID 111 (Y): HA 4.706 4.706 4.346 0.360 RESID 111 (Y): C 177.853 177.853 177.891 -0.038 RESID 111 (Y): CA 58.613 58.613 57.732 0.881 RESID 111 (Y): CB 37.308 37.308 37.235 0.073 RESID 111 (Y): H 7.558 7.558 8.384 -0.826 RESID 112 (K): N 120.615 120.615 118.610 2.005 RESID 112 (K): HA 4.381 4.381 4.170 0.211 RESID 112 (K): C 177.893 177.893 177.832 0.061 RESID 112 (K): CA 57.589 57.589 57.593 -0.004 RESID 112 (K): CB 32.603 32.603 31.990 0.613 RESID 112 (K): H 8.080 8.080 7.511 0.569 RESID 113 (D): N 120.325 120.325 120.003 0.322 RESID 113 (D): HA 4.644 4.644 4.476 0.168 RESID 113 (D): C 176.950 176.950 177.248 -0.298 RESID 113 (D): CA 55.263 55.263 55.968 -0.705 RESID 113 (D): CB 40.891 40.891 41.002 -0.111 RESID 113 (D): H 8.191 8.191 8.271 -0.080 RESID 114 (A): N 122.906 122.906 120.210 2.696 RESID 114 (A): HA 4.348 4.348 4.351 -0.003 RESID 114 (A): C 178.055 178.055 177.829 0.226 RESID 114 (A): CA 53.174 53.174 52.063 1.111 RESID 114 (A): CB 19.100 19.100 19.564 -0.464 RESID 114 (A): H 7.900 7.900 7.650 0.250 N HA C CA CB H RESID 3 (H): 2.402 0.137 -0.398 0.008 0.135 0.111 RESID 4 (S): 0.885 0.399 0.717 -0.451 -0.403 0.468 RESID 5 (G): 1.061 ----- -1.089 -0.356 ----- -0.419 RESID 6 (A): 0.656 0.403 1.317 0.868 -0.599 0.053 RESID 7 (A): -3.643 0.304 1.273 1.553 2.075 0.465 RESID 8 (I): 5.991 -0.266 0.266 1.736 1.157 0.882 RESID 9 (F): 1.291 -0.187 -0.695 1.197 -0.438 -0.351 RESID 10 (E): -0.955 -0.342 -0.307 -0.022 -0.418 -0.062 RESID 11 (K): -4.550 -0.439 0.089 0.726 -0.955 -0.416 RESID 12 (V): 2.555 0.160 -0.188 0.495 0.038 0.552 RESID 13 (S): 2.757 -0.359 1.238 2.424 -0.090 0.251 RESID 14 (G): 1.146 ----- 0.589 2.286 ----- -0.786 RESID 15 (I): 3.742 0.371 1.485 0.681 1.696 -0.294 RESID 16 (I): -0.582 0.491 -0.964 -0.182 2.365 0.445 RESID 17 (A): -4.119 0.096 0.545 1.329 0.942 -0.046 RESID 18 (I): -1.759 0.160 -1.615 -0.526 -0.079 0.384 RESID 19 (N): 2.784 0.235 0.321 -0.854 -0.503 0.330 RESID 20 (E): -0.834 0.575 0.242 -2.106 0.872 0.761 RESID 21 (D): 2.773 0.049 -0.972 0.971 -0.093 0.349 RESID 22 (V): -4.137 0.060 -1.527 -1.623 0.652 -0.434 RESID 23 (S): 1.158 0.110 ----- -3.368 0.852 -0.085 RESID 24 (P): ----- 0.342 -1.278 0.301 2.231 ----- RESID 25 (A): -1.476 0.223 -0.861 0.225 0.413 -0.244 RESID 26 (E): 1.036 -0.012 0.309 -1.627 1.548 -0.111 RESID 27 (L): 2.771 0.184 -0.256 0.142 0.063 -0.221 RESID 28 (T): 2.779 0.317 -0.600 -0.100 2.472 0.964 RESID 29 (W): -2.137 0.285 -0.406 -0.184 1.092 -0.155 RESID 30 (R): -1.302 0.014 -0.873 0.185 0.989 -1.427 RESID 31 (S): -1.285 0.719 1.128 -2.254 0.537 -0.609 RESID 32 (T): 1.432 -0.253 0.098 0.531 -0.496 -0.053 RESID 33 (D): -2.765 -0.021 0.423 -0.747 -0.285 -0.208 RESID 34 (G): 2.557 ----- -0.548 0.054 ----- -0.126 RESID 35 (D): -1.310 -0.166 -0.994 0.239 -0.137 -0.283 RESID 36 (K): 4.260 0.362 0.804 0.051 0.762 -0.036 RESID 37 (V): 1.826 -0.000 0.904 -0.789 0.621 -0.039 RESID 38 (H): -2.483 0.009 -1.252 1.083 0.438 -0.124 RESID 39 (T): 4.347 0.003 -0.511 0.519 0.883 -0.076 RESID 40 (V): 3.035 -0.168 0.875 -0.239 -1.387 0.265 RESID 41 (V): 0.973 -0.392 2.910 2.471 -0.167 0.235 RESID 42 (L): 1.703 -0.088 -1.616 1.093 -0.515 0.439 RESID 43 (S): -1.146 0.205 -0.496 -1.073 -1.809 -1.253 RESID 44 (T): -3.266 0.355 -2.161 -2.321 0.680 -0.151 RESID 45 (I): -4.041 0.060 -2.119 -3.824 0.798 -1.123 RESID 46 (D): -1.198 0.375 -0.435 -1.655 2.888 0.682 RESID 47 (K): -2.211 0.164 -1.510 -0.429 0.500 0.237 RESID 48 (L): 2.313 0.303 -1.716 -1.194 1.968 0.466 RESID 49 (Q): -4.102 0.744 0.853 -1.096 0.756 -0.196 RESID 50 (A): -3.144 0.511 0.293 -0.516 1.950 0.853 RESID 51 (T): -1.176 0.314 ----- -1.486 -0.058 -0.619 RESID 52 (P): ----- 0.046 1.139 0.240 -0.076 ----- RESID 53 (A): 3.952 -0.074 -1.320 0.383 -0.733 0.642 RESID 54 (S): -4.238 -0.120 0.510 -1.163 -0.195 -0.427 RESID 55 (S): -0.358 0.088 -0.315 -0.556 0.358 0.147 RESID 56 (E): -1.645 0.017 1.008 -0.772 -0.210 -0.047 RESID 57 (K): 3.063 -0.424 0.272 1.692 -1.553 0.512 RESID 58 (M): 6.821 -0.713 -0.383 0.807 0.135 0.166 RESID 59 (M): -3.073 0.688 1.056 -0.608 2.126 -0.986 RESID 60 (L): -6.585 0.452 0.645 -0.667 1.701 -0.669 RESID 61 (R): -0.777 -0.293 -0.593 0.130 -0.163 -0.409 RESID 62 (L): 1.053 -0.041 -0.646 0.113 -1.638 0.023 RESID 63 (I): 0.040 0.430 -0.327 -0.487 0.506 -0.022 RESID 64 (G): 4.668 ----- -0.658 1.899 ----- 0.549 RESID 65 (K): -4.293 0.139 1.416 -0.802 1.560 0.305 RESID 66 (V): -1.190 -0.035 -0.816 0.528 -1.127 0.325 RESID 67 (D): 0.275 -0.275 0.166 -0.923 0.056 -0.373 RESID 68 (E): 5.594 0.005 0.188 -1.294 0.421 0.467 RESID 69 (S): 2.377 -0.016 -0.059 0.581 0.212 0.428 RESID 70 (K): 1.306 0.147 -0.392 -1.047 -0.635 0.374 RESID 71 (K): 2.531 0.322 -0.186 -0.298 2.537 -0.318 RESID 72 (R): 1.106 0.384 -1.068 -2.038 0.801 -0.088 RESID 73 (K): 2.271 0.425 1.898 0.047 -0.219 0.245 RESID 74 (D): 1.698 -0.048 1.208 -2.252 -1.351 -0.051 RESID 75 (N): -0.837 -0.171 1.508 1.468 -1.161 0.383 RESID 76 (E): -2.890 -0.085 -0.155 0.299 0.341 -0.320 RESID 77 (G): -0.098 ----- -0.053 -0.126 ----- -0.052 RESID 78 (N): 1.512 0.179 0.149 -0.983 -0.154 0.388 RESID 79 (E): 4.359 -0.477 1.106 1.006 -2.814 0.246 RESID 80 (V): 0.826 -0.169 1.010 0.493 -1.159 -0.592 RESID 81 (V): 2.103 -0.044 ----- 1.210 1.691 -0.127 RESID 82 (P): ----- 0.113 -0.658 -0.283 0.391 ----- RESID 83 (K): -1.154 0.288 ----- -1.777 0.683 0.141 RESID 84 (P): ----- -0.154 -0.023 -0.002 1.048 ----- RESID 85 (Q): -1.797 -0.020 -0.145 -0.097 0.038 0.049 RESID 86 (R): 1.550 0.315 -0.156 -0.728 -1.015 -0.192 RESID 87 (H): -1.159 -0.030 -0.211 -0.615 2.345 -0.443 RESID 88 (M): 2.751 0.728 -0.622 -0.151 1.622 0.055 RESID 89 (F): -1.808 -0.346 -0.574 0.665 2.925 -0.663 RESID 90 (S): -4.336 0.783 -0.952 -1.243 1.225 0.005 RESID 91 (F): -4.173 0.239 -1.431 -0.918 2.521 0.642 RESID 92 (N): -1.850 0.224 0.974 -0.156 0.376 0.026 RESID 93 (N): 2.703 0.100 0.258 -0.570 1.752 -0.536 RESID 94 (R): 4.383 -0.162 -0.691 0.243 -0.190 0.538 RESID 95 (T): 2.038 -0.079 0.799 0.003 -0.178 -0.184 RESID 96 (V): 0.262 0.125 -0.225 -0.176 0.639 0.059 RESID 97 (M): -0.410 1.129 -0.232 1.385 1.094 -0.785 RESID 98 (D): -2.096 0.014 0.296 0.118 -0.777 0.665 RESID 99 (N): 3.607 -0.081 1.324 1.285 -0.215 0.508 RESID 100 (I): -1.377 -0.272 -0.260 -1.060 -2.041 -0.312 RESID 101 (K): 1.099 -0.253 -1.733 0.700 0.879 0.569 RESID 102 (M): 0.223 -0.124 0.730 0.199 -0.460 0.538 RESID 103 (T): 0.687 -0.209 0.210 -0.251 -1.199 -0.119 RESID 104 (L): -2.382 -0.039 -0.907 -0.655 0.794 -0.285 RESID 105 (Q): 2.198 -0.203 -0.142 1.082 0.718 1.058 RESID 106 (Q): 0.790 0.001 -0.098 -0.109 -0.251 0.071 RESID 107 (I): 1.761 -0.466 -0.900 1.254 1.003 0.576 RESID 108 (I): -3.676 2.231 0.888 0.863 1.746 0.509 RESID 109 (S): -1.257 0.315 -0.840 0.632 0.739 -0.358 RESID 110 (R): -0.540 -0.045 -0.199 0.070 -0.386 -0.670 RESID 111 (Y): -0.725 0.360 -0.038 0.881 0.073 -0.826 RESID 112 (K): 2.005 0.211 0.061 -0.004 0.613 0.569 RESID 113 (D): 0.322 0.168 -0.298 -0.705 -0.111 -0.080 RESID 114 (A): 2.696 -0.003 0.226 1.111 -0.464 0.250 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 109 Average Difference: -0.214 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 118 Average Difference: -0.102 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 109 Average Difference: 0.069 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 113 Average Difference: 0.094 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 108 Average Difference: -0.369 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 109 Average Difference: -0.010 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 116.308 -3.253 RESID 2 (S): HA 4.418 4.418 4.347 0.071 RESID 2 (S): C 174.994 174.994 175.017 -0.023 RESID 2 (S): CA 58.540 58.540 59.299 -0.759 RESID 2 (S): CB 63.748 63.748 63.783 -0.035 RESID 2 (S): H 8.061 8.061 8.173 -0.112 RESID 3 (H): N 119.062 119.062 118.807 0.255 RESID 3 (H): HA 4.735 4.735 4.610 0.125 RESID 3 (H): C 173.417 173.417 174.105 -0.688 RESID 3 (H): CA 55.304 55.304 55.790 -0.486 RESID 3 (H): CB 29.547 29.547 29.783 -0.236 RESID 3 (H): H 8.410 8.410 8.309 0.101 RESID 4 (S): N 113.520 113.520 112.050 1.470 RESID 4 (S): HA 5.516 5.516 4.934 0.582 RESID 4 (S): C 173.602 173.602 172.862 0.740 RESID 4 (S): CA 57.005 57.005 57.304 -0.299 RESID 4 (S): CB 65.989 65.989 66.986 -0.997 RESID 4 (S): H 7.817 7.817 7.506 0.311 RESID 5 (G): N 106.959 106.959 106.103 0.856 RESID 5 (G): C 171.058 171.058 171.933 -0.875 RESID 5 (G): CA 45.471 45.471 45.749 -0.278 RESID 5 (G): H 8.356 8.356 8.816 -0.460 RESID 6 (A): N 125.264 125.264 123.569 1.695 RESID 6 (A): HA 4.961 4.961 4.530 0.431 RESID 6 (A): C 176.831 176.831 175.773 1.058 RESID 6 (A): CA 52.745 52.745 51.618 1.127 RESID 6 (A): CB 19.380 19.380 20.191 -0.811 RESID 6 (A): H 8.641 8.641 8.394 0.247 RESID 7 (A): N 119.937 119.937 122.598 -2.661 RESID 7 (A): HA 4.655 4.655 4.535 0.120 RESID 7 (A): C 176.683 176.683 175.667 1.016 RESID 7 (A): CA 51.745 51.745 50.744 1.001 RESID 7 (A): CB 24.037 24.037 22.485 1.552 RESID 7 (A): H 8.370 8.370 7.777 0.593 RESID 8 (I): N 125.430 125.430 119.650 5.780 RESID 8 (I): HA 4.995 4.995 5.264 -0.269 RESID 8 (I): C 175.310 175.310 174.912 0.398 RESID 8 (I): CA 59.952 59.952 58.352 1.600 RESID 8 (I): CB 39.687 39.687 38.099 1.588 RESID 8 (I): H 9.349 9.349 8.502 0.847 RESID 9 (F): N 128.906 128.906 128.008 0.898 RESID 9 (F): HA 4.292 4.292 4.388 -0.096 RESID 9 (F): C 173.925 173.925 174.625 -0.700 RESID 9 (F): CA 56.271 56.271 55.293 0.978 RESID 9 (F): CB 39.567 39.567 39.919 -0.352 RESID 9 (F): H 8.450 8.450 8.652 -0.202 RESID 10 (E): N 126.509 126.509 127.677 -1.168 RESID 10 (E): HA 3.204 3.204 3.768 -0.564 RESID 10 (E): C 175.157 175.157 175.900 -0.743 RESID 10 (E): CA 56.779 56.779 56.889 -0.110 RESID 10 (E): CB 26.449 26.449 28.281 -1.832 RESID 10 (E): H 8.749 8.749 8.790 -0.041 RESID 11 (K): N 105.729 105.729 112.643 -6.914 RESID 11 (K): HA 3.403 3.403 3.964 -0.561 RESID 11 (K): C 175.543 175.543 175.384 0.159 RESID 11 (K): CA 58.554 58.554 57.721 0.833 RESID 11 (K): CB 30.177 30.177 32.129 -1.952 RESID 11 (K): H 7.931 7.931 8.490 -0.559 RESID 12 (V): N 123.753 123.753 120.286 3.467 RESID 12 (V): HA 4.417 4.417 4.246 0.171 RESID 12 (V): C 175.120 175.120 175.278 -0.158 RESID 12 (V): CA 61.772 61.772 61.413 0.359 RESID 12 (V): CB 34.281 34.281 34.425 -0.144 RESID 12 (V): H 7.901 7.901 7.364 0.537 RESID 13 (S): N 121.941 121.941 120.624 1.317 RESID 13 (S): HA 4.627 4.627 5.070 -0.443 RESID 13 (S): C 175.339 175.339 173.703 1.636 RESID 13 (S): CA 59.813 59.813 57.940 1.873 RESID 13 (S): CB 63.763 63.763 64.374 -0.611 RESID 13 (S): H 8.876 8.876 8.787 0.089 RESID 14 (G): N 113.199 113.199 112.533 0.666 RESID 14 (G): C 172.742 172.742 172.755 -0.013 RESID 14 (G): CA 46.520 46.520 44.446 2.074 RESID 14 (G): H 8.277 8.277 8.649 -0.372 RESID 15 (I): N 123.240 123.240 120.213 3.027 RESID 15 (I): HA 4.810 4.810 4.457 0.353 RESID 15 (I): C 175.370 175.370 173.712 1.658 RESID 15 (I): CA 59.320 59.320 58.835 0.485 RESID 15 (I): CB 41.606 41.606 40.966 0.640 RESID 15 (I): H 8.298 8.298 8.296 0.002 RESID 16 (I): N 127.865 127.865 126.359 1.506 RESID 16 (I): HA 5.000 5.000 4.582 0.418 RESID 16 (I): C 173.119 173.119 174.131 -1.012 RESID 16 (I): CA 59.755 59.755 59.702 0.053 RESID 16 (I): CB 41.868 41.868 40.805 1.063 RESID 16 (I): H 9.428 9.428 9.058 0.370 RESID 17 (A): N 127.742 127.742 129.853 -2.111 RESID 17 (A): HA 5.074 5.074 4.879 0.195 RESID 17 (A): C 176.203 176.203 176.116 0.087 RESID 17 (A): CA 51.391 51.391 51.084 0.307 RESID 17 (A): CB 22.190 22.190 21.618 0.572 RESID 17 (A): H 8.966 8.966 7.984 0.982 RESID 18 (I): N 122.269 122.269 124.559 -2.290 RESID 18 (I): HA 4.621 4.621 4.195 0.426 RESID 18 (I): C 174.306 174.306 175.528 -1.222 RESID 18 (I): CA 60.500 60.500 61.160 -0.660 RESID 18 (I): CB 39.147 39.147 39.455 -0.308 RESID 18 (I): H 8.672 8.672 8.509 0.163 RESID 19 (N): N 127.575 127.575 125.217 2.358 RESID 19 (N): HA 5.062 5.062 4.758 0.304 RESID 19 (N): C 174.730 174.730 174.812 -0.082 RESID 19 (N): CA 51.729 51.729 52.351 -0.622 RESID 19 (N): CB 39.496 39.496 39.876 -0.380 RESID 19 (N): H 9.350 9.350 8.817 0.533 RESID 20 (E): N 121.547 121.547 123.641 -2.094 RESID 20 (E): HA 4.677 4.677 4.142 0.535 RESID 20 (E): C 176.091 176.091 175.779 0.312 RESID 20 (E): CA 55.802 55.802 57.625 -1.823 RESID 20 (E): CB 30.672 30.672 29.651 1.020 RESID 20 (E): H 9.037 9.037 8.194 0.843 RESID 21 (D): N 121.086 121.086 118.206 2.880 RESID 21 (D): HA 4.629 4.629 4.550 0.079 RESID 21 (D): C 175.651 175.651 176.054 -0.403 RESID 21 (D): CA 55.499 55.499 54.640 0.859 RESID 21 (D): CB 40.550 40.550 40.355 0.195 RESID 21 (D): H 8.706 8.706 8.361 0.345 RESID 22 (V): N 113.108 113.108 118.321 -5.213 RESID 22 (V): HA 4.316 4.316 4.443 -0.127 RESID 22 (V): C 173.407 173.407 175.377 -1.970 RESID 22 (V): CA 59.153 59.153 59.194 -0.042 RESID 22 (V): CB 34.029 34.029 33.252 0.777 RESID 22 (V): H 6.819 6.819 7.354 -0.535 RESID 23 (S): N 115.009 115.009 115.109 -0.100 RESID 23 (S): HA 4.735 4.735 4.635 0.100 RESID 23 (S): CA 53.848 53.848 57.047 -3.199 RESID 23 (S): CB 64.810 64.810 63.400 1.410 RESID 23 (S): H 8.032 8.032 8.093 -0.061 RESID 24 (P): HA 4.784 4.784 4.504 0.280 RESID 24 (P): C 174.825 174.825 175.804 -0.979 RESID 24 (P): CA 62.848 62.848 62.471 0.377 RESID 24 (P): CB 34.801 34.801 32.675 2.126 RESID 25 (A): N 120.477 120.477 122.136 -1.659 RESID 25 (A): HA 4.515 4.515 4.273 0.242 RESID 25 (A): C 175.878 175.878 176.719 -0.841 RESID 25 (A): CA 52.608 52.608 52.435 0.173 RESID 25 (A): CB 20.454 20.454 19.962 0.492 RESID 25 (A): H 8.013 8.013 8.261 -0.248 RESID 26 (E): N 115.417 115.417 114.432 0.985 RESID 26 (E): HA 5.071 5.071 5.195 -0.124 RESID 26 (E): C 174.599 174.599 174.969 -0.370 RESID 26 (E): CA 53.987 53.987 55.609 -1.623 RESID 26 (E): CB 34.265 34.265 32.545 1.720 RESID 26 (E): H 7.821 7.821 7.926 -0.105 RESID 27 (L): N 124.622 124.622 120.900 3.722 RESID 27 (L): HA 5.038 5.038 5.332 -0.294 RESID 27 (L): C 174.704 174.704 175.810 -1.106 RESID 27 (L): CA 53.757 53.757 53.253 0.504 RESID 27 (L): CB 45.646 45.646 45.172 0.474 RESID 27 (L): H 8.863 8.863 9.091 -0.228 RESID 28 (T): N 121.755 121.755 118.007 3.748 RESID 28 (T): HA 5.152 5.152 4.948 0.204 RESID 28 (T): C 172.573 172.573 173.169 -0.596 RESID 28 (T): CA 61.452 61.452 62.324 -0.872 RESID 28 (T): CB 71.480 71.480 70.098 1.382 RESID 28 (T): H 9.276 9.276 8.850 0.426 RESID 29 (W): N 128.764 128.764 130.685 -1.921 RESID 29 (W): HA 5.448 5.448 5.006 0.442 RESID 29 (W): C 173.881 173.881 174.197 -0.316 RESID 29 (W): CA 55.790 55.790 56.321 -0.531 RESID 29 (W): CB 32.330 32.330 30.925 1.405 RESID 29 (W): H 9.383 9.383 9.582 -0.199 RESID 30 (R): N 126.417 126.417 130.744 -4.327 RESID 30 (R): HA 4.807 4.807 4.636 0.171 RESID 30 (R): C 174.712 174.712 175.144 -0.432 RESID 30 (R): CA 53.468 53.468 53.697 -0.230 RESID 30 (R): CB 33.818 33.818 33.909 -0.091 RESID 30 (R): H 7.579 7.579 9.151 -1.572 RESID 31 (S): N 118.415 118.415 120.194 -1.779 RESID 31 (S): HA 4.480 4.480 3.704 0.776 RESID 31 (S): C 176.360 176.360 175.036 1.324 RESID 31 (S): CA 58.070 58.070 59.369 -1.299 RESID 31 (S): CB 64.272 64.272 63.786 0.486 RESID 31 (S): H 8.078 8.078 8.626 -0.548 RESID 32 (T): N 119.175 119.175 120.018 -0.843 RESID 32 (T): HA 3.847 3.847 4.166 -0.319 RESID 32 (T): C 175.602 175.602 175.403 0.199 RESID 32 (T): CA 66.265 66.265 65.622 0.643 RESID 32 (T): CB 68.557 68.557 69.140 -0.583 RESID 32 (T): H 8.520 8.520 8.288 0.232 RESID 33 (D): N 117.286 117.286 119.756 -2.470 RESID 33 (D): HA 4.617 4.617 4.696 -0.079 RESID 33 (D): C 177.056 177.056 176.274 0.782 RESID 33 (D): CA 54.225 54.225 54.505 -0.280 RESID 33 (D): CB 40.878 40.878 41.320 -0.442 RESID 33 (D): H 8.223 8.223 7.829 0.394 RESID 34 (G): N 109.197 109.197 107.941 1.256 RESID 34 (G): C 173.762 173.762 174.570 -0.808 RESID 34 (G): CA 45.399 45.399 44.978 0.421 RESID 34 (G): H 7.914 7.914 7.602 0.312 RESID 35 (D): N 118.081 118.081 119.809 -1.728 RESID 35 (D): HA 4.519 4.519 4.641 -0.122 RESID 35 (D): C 175.366 175.366 175.985 -0.619 RESID 35 (D): CA 54.860 54.860 55.268 -0.408 RESID 35 (D): CB 40.973 40.973 41.434 -0.461 RESID 35 (D): H 8.238 8.238 7.817 0.421 RESID 36 (K): N 120.362 120.362 115.843 4.519 RESID 36 (K): HA 4.834 4.834 4.360 0.474 RESID 36 (K): C 174.568 174.568 173.478 1.090 RESID 36 (K): CA 55.536 55.536 55.440 0.096 RESID 36 (K): CB 35.779 35.779 34.941 0.838 RESID 36 (K): H 7.749 7.749 7.711 0.038 RESID 37 (V): N 121.758 121.758 120.001 1.757 RESID 37 (V): HA 5.271 5.271 5.309 -0.038 RESID 37 (V): C 175.209 175.209 174.064 1.145 RESID 37 (V): CA 60.263 60.263 60.429 -0.166 RESID 37 (V): CB 35.983 35.983 35.095 0.888 RESID 37 (V): H 8.526 8.526 8.354 0.172 RESID 38 (H): N 126.087 126.087 126.456 -0.369 RESID 38 (H): HA 5.021 5.021 4.899 0.122 RESID 38 (H): C 173.116 173.116 174.602 -1.486 RESID 38 (H): CA 55.808 55.808 54.610 1.198 RESID 38 (H): CB 32.983 32.983 32.069 0.914 RESID 38 (H): H 9.633 9.633 9.466 0.167 RESID 39 (T): N 124.455 124.455 120.588 3.867 RESID 39 (T): HA 5.155 5.155 5.170 -0.015 RESID 39 (T): C 173.102 173.102 173.490 -0.388 RESID 39 (T): CA 61.637 61.637 61.844 -0.207 RESID 39 (T): CB 70.716 70.716 69.893 0.823 RESID 39 (T): H 8.415 8.415 8.628 -0.213 RESID 40 (V): N 126.066 126.066 124.444 1.622 RESID 40 (V): HA 3.953 3.953 4.177 -0.224 RESID 40 (V): C 174.693 174.693 173.796 0.897 RESID 40 (V): CA 60.348 60.348 60.628 -0.280 RESID 40 (V): CB 34.274 34.274 36.493 -2.219 RESID 40 (V): H 9.387 9.387 9.299 0.088 RESID 41 (V): N 129.775 129.775 128.408 1.367 RESID 41 (V): HA 3.988 3.988 4.542 -0.554 RESID 41 (V): C 179.424 179.424 176.590 2.834 RESID 41 (V): CA 63.744 63.744 59.569 4.175 RESID 41 (V): CB 30.951 30.951 30.663 0.288 RESID 41 (V): H 9.021 9.021 8.701 0.320 RESID 42 (L): N 129.645 129.645 127.865 1.780 RESID 42 (L): HA 3.973 3.973 4.055 -0.082 RESID 42 (L): C 176.259 176.259 178.041 -1.782 RESID 42 (L): CA 58.643 58.643 57.680 0.963 RESID 42 (L): CB 40.828 40.828 41.248 -0.420 RESID 42 (L): H 9.147 9.147 8.639 0.508 RESID 43 (S): N 110.158 110.158 111.546 -1.388 RESID 43 (S): HA 4.310 4.310 4.166 0.144 RESID 43 (S): C 175.263 175.263 175.735 -0.472 RESID 43 (S): CA 59.620 59.620 60.812 -1.192 RESID 43 (S): CB 61.543 61.543 63.426 -1.883 RESID 43 (S): H 7.006 7.006 8.216 -1.210 RESID 44 (T): N 110.206 110.206 113.544 -3.338 RESID 44 (T): HA 4.504 4.504 4.170 0.334 RESID 44 (T): C 173.489 173.489 175.422 -1.933 RESID 44 (T): CA 62.024 62.024 63.861 -1.837 RESID 44 (T): CB 69.805 69.805 68.963 0.842 RESID 44 (T): H 7.571 7.571 7.727 -0.156 RESID 45 (I): N 120.322 120.322 123.648 -3.326 RESID 45 (I): HA 4.267 4.267 4.190 0.077 RESID 45 (I): C 174.103 174.103 176.203 -2.100 RESID 45 (I): CA 57.970 57.970 61.473 -3.503 RESID 45 (I): CB 36.560 36.560 35.901 0.659 RESID 45 (I): H 6.975 6.975 7.969 -0.994 RESID 46 (D): N 126.492 126.492 127.854 -1.362 RESID 46 (D): HA 4.711 4.711 4.375 0.336 RESID 46 (D): C 175.431 175.431 175.453 -0.022 RESID 46 (D): CA 54.833 54.833 56.725 -1.893 RESID 46 (D): CB 44.535 44.535 41.764 2.771 RESID 46 (D): H 9.262 9.262 8.860 0.402 RESID 47 (K): N 112.726 112.726 112.926 -0.200 RESID 47 (K): HA 4.707 4.707 4.476 0.231 RESID 47 (K): C 172.673 172.673 173.988 -1.315 RESID 47 (K): CA 54.821 54.821 55.515 -0.694 RESID 47 (K): CB 36.609 36.609 34.496 2.113 RESID 47 (K): H 7.572 7.572 7.405 0.167 RESID 48 (L): N 124.840 124.840 123.109 1.731 RESID 48 (L): HA 5.051 5.051 4.974 0.077 RESID 48 (L): C 173.965 173.965 175.777 -1.812 RESID 48 (L): CA 53.020 53.020 54.221 -1.201 RESID 48 (L): CB 45.564 45.564 43.036 2.527 RESID 48 (L): H 9.013 9.013 8.452 0.561 RESID 49 (Q): N 121.648 121.648 126.547 -4.899 RESID 49 (Q): HA 5.518 5.518 4.717 0.801 RESID 49 (Q): C 174.700 174.700 173.902 0.798 RESID 49 (Q): CA 53.599 53.599 54.505 -0.906 RESID 49 (Q): CB 34.026 34.026 32.909 1.117 RESID 49 (Q): H 9.260 9.260 9.322 -0.062 RESID 50 (A): N 122.020 122.020 124.914 -2.894 RESID 50 (A): HA 5.747 5.747 5.179 0.568 RESID 50 (A): C 177.167 177.167 176.497 0.670 RESID 50 (A): CA 50.592 50.592 50.884 -0.292 RESID 50 (A): CB 24.363 24.363 22.378 1.985 RESID 50 (A): H 9.286 9.286 8.344 0.942 RESID 51 (T): N 114.222 114.222 115.398 -1.176 RESID 51 (T): HA 4.735 4.735 4.392 0.343 RESID 51 (T): CA 59.228 59.228 61.002 -1.774 RESID 51 (T): CB 67.954 67.954 67.938 0.017 RESID 51 (T): H 8.340 8.340 8.908 -0.568 RESID 52 (P): HA 4.570 4.570 4.492 0.078 RESID 52 (P): C 178.621 178.621 177.853 0.768 RESID 52 (P): CA 62.428 62.428 62.361 0.067 RESID 52 (P): CB 32.719 32.719 32.679 0.040 RESID 53 (A): N 126.566 126.566 122.934 3.632 RESID 53 (A): HA 4.055 4.055 4.095 -0.040 RESID 53 (A): C 177.578 177.578 178.499 -0.921 RESID 53 (A): CA 54.820 54.820 54.323 0.497 RESID 53 (A): CB 17.857 17.857 18.443 -0.586 RESID 53 (A): H 9.109 9.109 8.474 0.635 RESID 54 (S): N 107.184 107.184 111.901 -4.717 RESID 54 (S): HA 4.235 4.235 4.380 -0.145 RESID 54 (S): C 174.838 174.838 174.399 0.439 RESID 54 (S): CA 58.116 58.116 59.370 -1.254 RESID 54 (S): CB 63.021 63.021 63.240 -0.219 RESID 54 (S): H 7.595 7.595 8.012 -0.417 RESID 55 (S): N 117.098 117.098 116.747 0.351 RESID 55 (S): HA 4.484 4.484 4.394 0.090 RESID 55 (S): C 174.833 174.833 174.439 0.394 RESID 55 (S): CA 57.510 57.510 58.265 -0.755 RESID 55 (S): CB 64.121 64.121 63.905 0.216 RESID 55 (S): H 7.613 7.613 7.712 -0.099 RESID 56 (E): N 125.258 125.258 127.349 -2.091 RESID 56 (E): HA 4.129 4.129 4.138 -0.009 RESID 56 (E): C 177.852 177.852 176.620 1.232 RESID 56 (E): CA 57.612 57.612 57.940 -0.328 RESID 56 (E): CB 29.424 29.424 29.869 -0.445 RESID 56 (E): H 8.849 8.849 8.758 0.091 RESID 57 (K): N 119.058 119.058 115.868 3.190 RESID 57 (K): HA 4.299 4.299 4.757 -0.458 RESID 57 (K): C 175.699 175.699 175.231 0.468 RESID 57 (K): CA 55.645 55.645 53.939 1.706 RESID 57 (K): CB 33.270 33.270 34.745 -1.475 RESID 57 (K): H 8.060 8.060 7.333 0.727 RESID 58 (M): N 123.967 123.967 118.505 5.462 RESID 58 (M): HA 4.345 4.345 4.866 -0.521 RESID 58 (M): C 174.213 174.213 174.918 -0.705 RESID 58 (M): CA 55.170 55.170 54.834 0.336 RESID 58 (M): CB 35.330 35.330 34.945 0.385 RESID 58 (M): H 8.828 8.828 8.695 0.133 RESID 59 (M): N 120.929 120.929 121.557 -0.628 RESID 59 (M): HA 5.905 5.905 5.369 0.536 RESID 59 (M): C 174.521 174.521 174.099 0.422 RESID 59 (M): CA 55.038 55.038 55.554 -0.516 RESID 59 (M): CB 39.549 39.549 37.566 1.983 RESID 59 (M): H 8.528 8.528 9.470 -0.942 RESID 60 (L): N 117.623 117.623 122.054 -4.431 RESID 60 (L): HA 5.665 5.665 5.111 0.554 RESID 60 (L): C 175.763 175.763 175.188 0.575 RESID 60 (L): CA 53.185 53.185 53.883 -0.697 RESID 60 (L): CB 47.561 47.561 44.746 2.815 RESID 60 (L): H 9.052 9.052 9.587 -0.535 RESID 61 (R): N 120.407 120.407 122.343 -1.936 RESID 61 (R): HA 5.471 5.471 5.763 -0.292 RESID 61 (R): C 173.286 173.286 174.133 -0.847 RESID 61 (R): CA 54.931 54.931 54.704 0.227 RESID 61 (R): CB 35.335 35.335 35.284 0.051 RESID 61 (R): H 9.180 9.180 9.571 -0.391 RESID 62 (L): N 126.471 126.471 125.561 0.910 RESID 62 (L): HA 5.198 5.198 5.230 -0.032 RESID 62 (L): C 175.447 175.447 175.992 -0.545 RESID 62 (L): CA 54.408 54.408 54.316 0.092 RESID 62 (L): CB 43.433 43.433 44.694 -1.262 RESID 62 (L): H 9.203 9.203 9.062 0.141 RESID 63 (I): N 123.282 123.282 124.119 -0.837 RESID 63 (I): HA 4.697 4.697 4.554 0.143 RESID 63 (I): C 176.525 176.525 176.483 0.042 RESID 63 (I): CA 59.676 59.676 59.450 0.226 RESID 63 (I): CB 38.705 38.705 37.942 0.763 RESID 63 (I): H 8.983 8.983 8.970 0.013 RESID 64 (G): N 115.647 115.647 109.670 5.977 RESID 64 (G): C 172.300 172.300 173.359 -1.059 RESID 64 (G): CA 45.662 45.662 43.576 2.086 RESID 64 (G): H 9.372 9.372 8.258 1.114 RESID 65 (K): N 119.107 119.107 121.912 -2.805 RESID 65 (K): HA 4.306 4.306 4.057 0.249 RESID 65 (K): C 177.404 177.404 176.122 1.282 RESID 65 (K): CA 56.501 56.501 57.348 -0.847 RESID 65 (K): CB 34.418 34.418 32.129 2.289 RESID 65 (K): H 8.289 8.289 8.098 0.191 RESID 66 (V): N 122.231 122.231 123.249 -1.018 RESID 66 (V): HA 4.079 4.079 4.196 -0.117 RESID 66 (V): C 175.253 175.253 175.869 -0.616 RESID 66 (V): CA 62.136 62.136 60.813 1.323 RESID 66 (V): CB 33.284 33.284 33.852 -0.568 RESID 66 (V): H 8.607 8.607 8.223 0.384 RESID 67 (D): N 125.538 125.538 123.577 1.961 RESID 67 (D): HA 4.699 4.699 4.726 -0.027 RESID 67 (D): C 176.601 176.601 176.836 -0.235 RESID 67 (D): CA 53.058 53.058 53.014 0.044 RESID 67 (D): CB 40.872 40.872 40.322 0.550 RESID 67 (D): H 8.457 8.457 8.749 -0.292 RESID 68 (E): N 124.433 124.433 118.644 5.789 RESID 68 (E): HA 4.124 4.124 4.083 0.041 RESID 68 (E): C 177.344 177.344 178.036 -0.692 RESID 68 (E): CA 57.635 57.635 58.186 -0.551 RESID 68 (E): CB 29.680 29.680 28.933 0.747 RESID 68 (E): H 8.712 8.712 8.313 0.399 RESID 69 (S): N 115.596 115.596 114.685 0.911 RESID 69 (S): HA 4.328 4.328 4.220 0.108 RESID 69 (S): C 175.180 175.180 175.309 -0.129 RESID 69 (S): CA 60.146 60.146 60.790 -0.644 RESID 69 (S): CB 63.383 63.383 62.755 0.628 RESID 69 (S): H 8.467 8.467 8.320 0.147 RESID 70 (K): N 121.738 121.738 119.232 2.506 RESID 70 (K): HA 4.406 4.406 4.208 0.198 RESID 70 (K): C 176.165 176.165 175.819 0.346 RESID 70 (K): CA 55.410 55.410 56.493 -1.083 RESID 70 (K): CB 32.500 32.500 32.886 -0.386 RESID 70 (K): H 7.675 7.675 7.432 0.243 RESID 71 (K): N 121.087 121.087 116.759 4.328 RESID 71 (K): HA 4.408 4.408 4.066 0.342 RESID 71 (K): C 176.134 176.134 175.162 0.972 RESID 71 (K): CA 56.605 56.605 57.230 -0.625 RESID 71 (K): CB 33.283 33.283 30.976 2.307 RESID 71 (K): H 7.739 7.739 8.245 -0.506 RESID 72 (R): N 122.147 122.147 120.019 2.128 RESID 72 (R): HA 4.584 4.584 4.625 -0.041 RESID 72 (R): C 175.217 175.217 175.322 -0.105 RESID 72 (R): CA 55.041 55.041 53.678 1.363 RESID 72 (R): CB 32.354 32.354 32.537 -0.183 RESID 72 (R): H 8.402 8.402 7.899 0.503 RESID 73 (K): N 121.242 121.242 120.811 0.431 RESID 73 (K): HA 4.899 4.899 4.508 0.391 RESID 73 (K): C 176.966 176.966 176.393 0.573 RESID 73 (K): CA 55.365 55.365 55.645 -0.280 RESID 73 (K): CB 34.631 34.631 32.589 2.042 RESID 73 (K): H 8.386 8.386 8.300 0.086 RESID 74 (D): N 122.007 122.007 118.713 3.294 RESID 74 (D): HA 4.651 4.651 4.656 -0.005 RESID 74 (D): C 177.401 177.401 176.637 0.764 RESID 74 (D): CA 52.840 52.840 55.754 -2.913 RESID 74 (D): CB 41.008 41.008 41.864 -0.856 RESID 74 (D): H 8.559 8.559 8.553 0.006 RESID 75 (N): N 116.263 116.263 115.136 1.127 RESID 75 (N): HA 4.535 4.535 4.744 -0.209 RESID 75 (N): C 175.944 175.944 175.075 0.869 RESID 75 (N): CA 54.877 54.877 53.454 1.423 RESID 75 (N): CB 38.110 38.110 38.401 -0.291 RESID 75 (N): H 8.414 8.414 8.205 0.209 RESID 76 (E): N 118.940 118.940 119.326 -0.386 RESID 76 (E): HA 4.393 4.393 4.453 -0.060 RESID 76 (E): C 176.512 176.512 176.696 -0.184 RESID 76 (E): CA 56.166 56.166 56.399 -0.233 RESID 76 (E): CB 30.010 30.010 30.570 -0.560 RESID 76 (E): H 8.133 8.133 8.346 -0.213 RESID 77 (G): N 108.056 108.056 107.092 0.964 RESID 77 (G): C 174.193 174.193 173.760 0.433 RESID 77 (G): CA 45.287 45.287 44.578 0.709 RESID 77 (G): H 8.083 8.083 7.993 0.090 RESID 78 (N): N 119.896 119.896 118.435 1.461 RESID 78 (N): HA 4.742 4.742 4.642 0.100 RESID 78 (N): C 175.006 175.006 174.510 0.496 RESID 78 (N): CA 52.827 52.827 53.563 -0.736 RESID 78 (N): CB 38.996 38.996 38.933 0.063 RESID 78 (N): H 8.537 8.537 8.217 0.320 RESID 79 (E): N 121.648 121.648 117.335 4.313 RESID 79 (E): HA 4.471 4.471 4.614 -0.143 RESID 79 (E): C 176.268 176.268 176.180 0.088 RESID 79 (E): CA 56.610 56.610 55.848 0.762 RESID 79 (E): CB 30.307 30.307 32.644 -2.337 RESID 79 (E): H 8.674 8.674 8.381 0.293 RESID 80 (V): N 124.083 124.083 123.452 0.631 RESID 80 (V): HA 4.248 4.248 4.283 -0.035 RESID 80 (V): C 175.537 175.537 176.709 -1.172 RESID 80 (V): CA 61.465 61.465 63.090 -1.625 RESID 80 (V): CB 33.553 33.553 32.724 0.829 RESID 80 (V): H 8.554 8.554 9.168 -0.614 RESID 81 (V): N 126.640 126.640 120.390 6.250 RESID 81 (V): HA 4.427 4.427 3.824 0.603 RESID 81 (V): CA 59.605 59.605 61.976 -2.371 RESID 81 (V): CB 32.876 32.876 32.002 0.874 RESID 81 (V): H 8.390 8.390 7.929 0.461 RESID 82 (P): HA 4.427 4.427 4.329 0.098 RESID 82 (P): C 176.034 176.034 175.858 0.176 RESID 82 (P): CA 62.710 62.710 63.562 -0.852 RESID 82 (P): CB 32.352 32.352 32.013 0.339 RESID 83 (K): N 121.719 121.719 123.970 -2.251 RESID 83 (K): HA 4.548 4.548 4.362 0.186 RESID 83 (K): CA 53.856 53.856 54.748 -0.892 RESID 83 (K): CB 32.330 32.330 31.866 0.464 RESID 83 (K): H 8.308 8.308 8.181 0.127 RESID 84 (P): HA 4.296 4.296 4.544 -0.248 RESID 84 (P): C 176.773 176.773 175.668 1.105 RESID 84 (P): CA 62.556 62.556 62.337 0.219 RESID 84 (P): CB 32.618 32.618 32.466 0.152 RESID 85 (Q): N 121.395 121.395 120.263 1.132 RESID 85 (Q): HA 4.141 4.141 4.523 -0.382 RESID 85 (Q): C 174.940 174.940 174.788 0.152 RESID 85 (Q): CA 56.062 56.062 54.469 1.593 RESID 85 (Q): CB 29.730 29.730 29.470 0.260 RESID 85 (Q): H 8.464 8.464 8.571 -0.107 RESID 86 (R): N 121.035 121.035 123.324 -2.289 RESID 86 (R): HA 5.127 5.127 4.785 0.342 RESID 86 (R): C 175.052 175.052 175.386 -0.334 RESID 86 (R): CA 54.534 54.534 53.925 0.609 RESID 86 (R): CB 33.333 33.333 33.276 0.056 RESID 86 (R): H 8.248 8.248 8.458 -0.210 RESID 87 (H): N 120.780 120.780 120.783 -0.003 RESID 87 (H): HA 4.682 4.682 4.571 0.111 RESID 87 (H): C 173.558 173.558 173.616 -0.058 RESID 87 (H): CA 54.192 54.192 54.648 -0.456 RESID 87 (H): CB 33.054 33.054 30.229 2.825 RESID 87 (H): H 8.659 8.659 8.932 -0.273 RESID 88 (M): N 126.780 126.780 123.662 3.118 RESID 88 (M): HA 5.283 5.283 4.464 0.819 RESID 88 (M): C 173.297 173.297 173.598 -0.301 RESID 88 (M): CA 54.835 54.835 55.091 -0.256 RESID 88 (M): CB 35.794 35.794 34.395 1.399 RESID 88 (M): H 8.710 8.710 8.278 0.432 RESID 89 (F): N 122.543 122.543 123.902 -1.359 RESID 89 (F): HA 5.195 5.195 5.375 -0.180 RESID 89 (F): C 174.410 174.410 174.978 -0.568 RESID 89 (F): CA 56.379 56.379 55.634 0.745 RESID 89 (F): CB 44.189 44.189 41.418 2.771 RESID 89 (F): H 8.969 8.969 9.437 -0.468 RESID 90 (S): N 116.192 116.192 120.116 -3.924 RESID 90 (S): HA 5.696 5.696 4.829 0.867 RESID 90 (S): C 173.030 173.030 174.104 -1.074 RESID 90 (S): CA 56.771 56.771 58.572 -1.801 RESID 90 (S): CB 64.961 64.961 63.398 1.563 RESID 90 (S): H 8.657 8.657 8.677 -0.020 RESID 91 (F): N 120.710 120.710 125.192 -4.482 RESID 91 (F): HA 4.887 4.887 4.643 0.244 RESID 91 (F): C 174.442 174.442 175.560 -1.118 RESID 91 (F): CA 57.425 57.425 58.240 -0.815 RESID 91 (F): CB 43.392 43.392 40.736 2.656 RESID 91 (F): H 9.001 9.001 8.907 0.094 RESID 92 (N): N 115.967 115.967 120.321 -4.354 RESID 92 (N): HA 5.107 5.107 4.808 0.299 RESID 92 (N): C 174.835 174.835 173.662 1.173 RESID 92 (N): CA 52.251 52.251 52.863 -0.612 RESID 92 (N): CB 39.889 39.889 39.019 0.870 RESID 92 (N): H 9.093 9.093 8.821 0.272 RESID 93 (N): N 118.401 118.401 116.336 2.065 RESID 93 (N): HA 4.922 4.922 4.868 0.054 RESID 93 (N): C 174.524 174.524 174.273 0.251 RESID 93 (N): CA 53.013 53.013 53.370 -0.357 RESID 93 (N): CB 41.761 41.761 40.965 0.796 RESID 93 (N): H 7.252 7.252 7.754 -0.502 RESID 94 (R): N 129.175 129.175 123.495 5.680 RESID 94 (R): HA 3.865 3.865 4.126 -0.261 RESID 94 (R): C 176.797 176.797 177.358 -0.561 RESID 94 (R): CA 59.483 59.483 58.861 0.622 RESID 94 (R): CB 30.129 30.129 30.402 -0.273 RESID 94 (R): H 9.309 9.309 9.010 0.299 RESID 95 (T): N 115.594 115.594 114.429 1.165 RESID 95 (T): HA 4.021 4.021 4.153 -0.132 RESID 95 (T): C 176.735 176.735 176.096 0.639 RESID 95 (T): CA 66.430 66.430 66.471 -0.041 RESID 95 (T): CB 68.357 68.357 68.329 0.028 RESID 95 (T): H 7.973 7.973 8.131 -0.158 RESID 96 (V): N 121.833 121.833 121.430 0.403 RESID 96 (V): HA 3.783 3.783 3.825 -0.042 RESID 96 (V): C 177.561 177.561 178.020 -0.459 RESID 96 (V): CA 66.125 66.125 66.175 -0.050 RESID 96 (V): CB 32.201 32.201 30.944 1.257 RESID 96 (V): H 7.565 7.565 7.551 0.014 RESID 97 (M): N 117.429 117.429 118.568 -1.139 RESID 97 (M): HA 4.551 4.551 3.348 1.203 RESID 97 (M): C 177.257 177.257 177.605 -0.348 RESID 97 (M): CA 59.753 59.753 58.616 1.137 RESID 97 (M): CB 32.515 32.515 31.362 1.153 RESID 97 (M): H 7.336 7.336 8.538 -1.202 RESID 98 (D): N 118.159 118.159 119.734 -1.575 RESID 98 (D): HA 4.315 4.315 4.340 -0.025 RESID 98 (D): C 178.771 178.771 178.369 0.402 RESID 98 (D): CA 57.604 57.604 57.117 0.487 RESID 98 (D): CB 39.664 39.664 40.416 -0.752 RESID 98 (D): H 8.712 8.712 7.977 0.735 RESID 99 (N): N 120.354 120.354 117.888 2.466 RESID 99 (N): HA 4.480 4.480 4.596 -0.116 RESID 99 (N): C 178.232 178.232 177.189 1.043 RESID 99 (N): CA 56.300 56.300 55.721 0.579 RESID 99 (N): CB 38.448 38.448 39.115 -0.667 RESID 99 (N): H 8.084 8.084 7.560 0.524 RESID 100 (I): N 120.990 120.990 121.783 -0.793 RESID 100 (I): HA 3.637 3.637 3.871 -0.234 RESID 100 (I): C 177.463 177.463 178.060 -0.597 RESID 100 (I): CA 62.773 62.773 64.664 -1.891 RESID 100 (I): CB 35.467 35.467 37.120 -1.653 RESID 100 (I): H 8.017 8.017 8.820 -0.803 RESID 101 (K): N 120.814 120.814 119.521 1.293 RESID 101 (K): HA 3.635 3.635 3.822 -0.187 RESID 101 (K): C 177.365 177.365 179.112 -1.747 RESID 101 (K): CA 60.636 60.636 59.933 0.703 RESID 101 (K): CB 32.991 32.991 32.247 0.744 RESID 101 (K): H 8.944 8.944 8.098 0.846 RESID 102 (M): N 116.514 116.514 114.415 2.099 RESID 102 (M): HA 4.209 4.209 4.454 -0.245 RESID 102 (M): C 178.925 178.925 178.151 0.774 RESID 102 (M): CA 58.720 58.720 58.615 0.105 RESID 102 (M): CB 32.299 32.299 32.563 -0.264 RESID 102 (M): H 8.123 8.123 7.332 0.791 RESID 103 (T): N 118.583 118.583 117.855 0.728 RESID 103 (T): HA 3.882 3.882 4.127 -0.245 RESID 103 (T): C 176.474 176.474 176.843 -0.369 RESID 103 (T): CA 66.489 66.489 67.051 -0.562 RESID 103 (T): CB 67.864 67.864 68.751 -0.887 RESID 103 (T): H 7.768 7.768 8.259 -0.491 RESID 104 (L): N 119.575 119.575 121.196 -1.621 RESID 104 (L): HA 3.882 3.882 4.062 -0.180 RESID 104 (L): C 177.935 177.935 178.622 -0.687 RESID 104 (L): CA 57.976 57.976 58.373 -0.397 RESID 104 (L): CB 42.322 42.322 41.445 0.877 RESID 104 (L): H 8.537 8.537 8.762 -0.225 RESID 105 (Q): N 119.463 119.463 118.873 0.590 RESID 105 (Q): HA 3.709 3.709 3.836 -0.127 RESID 105 (Q): C 178.507 178.507 178.229 0.278 RESID 105 (Q): CA 59.740 59.740 59.674 0.066 RESID 105 (Q): CB 28.639 28.639 28.582 0.057 RESID 105 (Q): H 8.736 8.736 7.779 0.957 RESID 106 (Q): N 118.984 118.984 117.271 1.713 RESID 106 (Q): HA 3.976 3.976 4.041 -0.065 RESID 106 (Q): C 178.454 178.454 177.504 0.950 RESID 106 (Q): CA 59.018 59.018 58.556 0.462 RESID 106 (Q): CB 28.452 28.452 28.281 0.171 RESID 106 (Q): H 7.689 7.689 7.989 -0.300 RESID 107 (I): N 119.928 119.928 117.629 2.299 RESID 107 (I): HA 3.463 3.463 3.935 -0.472 RESID 107 (I): C 177.492 177.492 177.767 -0.275 RESID 107 (I): CA 65.442 65.442 63.210 2.232 RESID 107 (I): CB 39.495 39.495 38.413 1.082 RESID 107 (I): H 7.910 7.910 7.027 0.883 RESID 108 (I): N 117.958 117.958 121.466 -3.508 RESID 108 (I): HA 3.759 3.759 1.365 2.394 RESID 108 (I): C 178.625 178.625 177.821 0.804 RESID 108 (I): CA 65.579 65.579 64.604 0.975 RESID 108 (I): CB 38.252 38.252 36.520 1.732 RESID 108 (I): H 8.767 8.767 8.305 0.462 RESID 109 (S): N 113.450 113.450 114.659 -1.209 RESID 109 (S): HA 4.271 4.271 3.929 0.342 RESID 109 (S): C 175.966 175.966 176.796 -0.830 RESID 109 (S): CA 62.205 62.205 61.576 0.629 RESID 109 (S): CB 63.094 63.094 62.379 0.715 RESID 109 (S): H 7.797 7.797 8.245 -0.448 RESID 110 (R): N 120.739 120.739 121.611 -0.872 RESID 110 (R): HA 4.119 4.119 4.149 -0.030 RESID 110 (R): C 179.056 179.056 179.286 -0.230 RESID 110 (R): CA 58.820 58.820 59.029 -0.209 RESID 110 (R): CB 29.799 29.799 30.371 -0.572 RESID 110 (R): H 7.450 7.450 8.102 -0.652 RESID 111 (Y): N 117.972 117.972 118.823 -0.851 RESID 111 (Y): HA 4.706 4.706 4.327 0.379 RESID 111 (Y): C 177.853 177.853 177.981 -0.128 RESID 111 (Y): CA 58.613 58.613 57.804 0.809 RESID 111 (Y): CB 37.308 37.308 37.303 0.005 RESID 111 (Y): H 7.558 7.558 8.454 -0.896 RESID 112 (K): N 120.615 120.615 118.405 2.210 RESID 112 (K): HA 4.381 4.381 4.182 0.199 RESID 112 (K): C 177.893 177.893 177.905 -0.012 RESID 112 (K): CA 57.589 57.589 57.542 0.047 RESID 112 (K): CB 32.603 32.603 32.026 0.577 RESID 112 (K): H 8.080 8.080 7.512 0.568 RESID 113 (D): N 120.325 120.325 120.130 0.195 RESID 113 (D): HA 4.644 4.644 4.488 0.156 RESID 113 (D): C 176.950 176.950 177.279 -0.329 RESID 113 (D): CA 55.263 55.263 55.968 -0.705 RESID 113 (D): CB 40.891 40.891 40.908 -0.017 RESID 113 (D): H 8.191 8.191 8.320 -0.129 RESID 114 (A): N 122.906 122.906 120.242 2.664 RESID 114 (A): HA 4.348 4.348 4.340 0.008 RESID 114 (A): C 178.055 178.055 177.934 0.121 RESID 114 (A): CA 53.174 53.174 52.109 1.065 RESID 114 (A): CB 19.100 19.100 19.547 -0.447 RESID 114 (A): H 7.900 7.900 7.708 0.192 N HA C CA CB H RESID 3 (H): 0.255 0.125 -0.688 -0.486 -0.236 0.101 RESID 4 (S): 1.470 0.582 0.740 -0.299 -0.997 0.311 RESID 5 (G): 0.856 ----- -0.875 -0.278 ----- -0.460 RESID 6 (A): 1.695 0.431 1.058 1.127 -0.811 0.247 RESID 7 (A): -2.661 0.120 1.016 1.001 1.552 0.593 RESID 8 (I): 5.780 -0.269 0.398 1.600 1.588 0.847 RESID 9 (F): 0.898 -0.096 -0.700 0.978 -0.352 -0.202 RESID 10 (E): -1.168 -0.564 -0.743 -0.110 -1.832 -0.041 RESID 11 (K): -6.914 -0.561 0.159 0.833 -1.952 -0.559 RESID 12 (V): 3.467 0.171 -0.158 0.359 -0.144 0.537 RESID 13 (S): 1.317 -0.443 1.636 1.873 -0.611 0.089 RESID 14 (G): 0.666 ----- -0.013 2.074 ----- -0.372 RESID 15 (I): 3.027 0.353 1.658 0.485 0.640 0.002 RESID 16 (I): 1.506 0.418 -1.012 0.053 1.063 0.370 RESID 17 (A): -2.111 0.195 0.087 0.307 0.572 0.982 RESID 18 (I): -2.290 0.426 -1.222 -0.660 -0.308 0.163 RESID 19 (N): 2.358 0.304 -0.082 -0.622 -0.380 0.533 RESID 20 (E): -2.094 0.535 0.312 -1.823 1.020 0.843 RESID 21 (D): 2.880 0.079 -0.403 0.859 0.195 0.345 RESID 22 (V): -5.213 -0.127 -1.970 -0.042 0.777 -0.535 RESID 23 (S): -0.100 0.100 ----- -3.199 1.410 -0.061 RESID 24 (P): ----- 0.280 -0.979 0.377 2.126 ----- RESID 25 (A): -1.659 0.242 -0.841 0.173 0.492 -0.248 RESID 26 (E): 0.985 -0.124 -0.370 -1.623 1.720 -0.105 RESID 27 (L): 3.722 -0.294 -1.106 0.504 0.474 -0.228 RESID 28 (T): 3.748 0.204 -0.596 -0.872 1.382 0.426 RESID 29 (W): -1.921 0.442 -0.316 -0.531 1.405 -0.199 RESID 30 (R): -4.327 0.171 -0.432 -0.230 -0.091 -1.572 RESID 31 (S): -1.779 0.776 1.324 -1.299 0.486 -0.548 RESID 32 (T): -0.843 -0.319 0.199 0.643 -0.583 0.232 RESID 33 (D): -2.470 -0.079 0.782 -0.280 -0.442 0.394 RESID 34 (G): 1.256 ----- -0.808 0.421 ----- 0.312 RESID 35 (D): -1.728 -0.122 -0.619 -0.408 -0.461 0.421 RESID 36 (K): 4.519 0.474 1.090 0.096 0.838 0.038 RESID 37 (V): 1.757 -0.038 1.145 -0.166 0.888 0.172 RESID 38 (H): -0.369 0.122 -1.486 1.198 0.914 0.167 RESID 39 (T): 3.867 -0.015 -0.388 -0.207 0.823 -0.213 RESID 40 (V): 1.622 -0.224 0.897 -0.280 -2.219 0.088 RESID 41 (V): 1.367 -0.554 2.834 4.175 0.288 0.320 RESID 42 (L): 1.780 -0.082 -1.782 0.963 -0.420 0.508 RESID 43 (S): -1.388 0.144 -0.472 -1.192 -1.883 -1.210 RESID 44 (T): -3.338 0.334 -1.933 -1.837 0.842 -0.156 RESID 45 (I): -3.326 0.077 -2.100 -3.503 0.659 -0.994 RESID 46 (D): -1.362 0.336 -0.022 -1.893 2.771 0.402 RESID 47 (K): -0.200 0.231 -1.315 -0.694 2.113 0.167 RESID 48 (L): 1.731 0.077 -1.812 -1.201 2.527 0.561 RESID 49 (Q): -4.899 0.801 0.798 -0.906 1.117 -0.062 RESID 50 (A): -2.894 0.568 0.670 -0.292 1.985 0.942 RESID 51 (T): -1.176 0.343 ----- -1.774 0.017 -0.568 RESID 52 (P): ----- 0.078 0.768 0.067 0.040 ----- RESID 53 (A): 3.632 -0.040 -0.921 0.497 -0.586 0.635 RESID 54 (S): -4.717 -0.145 0.439 -1.254 -0.219 -0.417 RESID 55 (S): 0.351 0.090 0.394 -0.755 0.216 -0.099 RESID 56 (E): -2.091 -0.009 1.232 -0.328 -0.445 0.091 RESID 57 (K): 3.190 -0.458 0.468 1.706 -1.475 0.727 RESID 58 (M): 5.462 -0.521 -0.705 0.336 0.385 0.133 RESID 59 (M): -0.628 0.536 0.422 -0.516 1.983 -0.942 RESID 60 (L): -4.431 0.554 0.575 -0.697 2.815 -0.535 RESID 61 (R): -1.936 -0.292 -0.847 0.227 0.051 -0.391 RESID 62 (L): 0.910 -0.032 -0.545 0.092 -1.262 0.141 RESID 63 (I): -0.837 0.143 0.042 0.226 0.763 0.013 RESID 64 (G): 5.977 ----- -1.059 2.086 ----- 1.114 RESID 65 (K): -2.805 0.249 1.282 -0.847 2.289 0.191 RESID 66 (V): -1.018 -0.117 -0.616 1.323 -0.568 0.384 RESID 67 (D): 1.961 -0.027 -0.235 0.044 0.550 -0.292 RESID 68 (E): 5.789 0.041 -0.692 -0.551 0.747 0.399 RESID 69 (S): 0.911 0.108 -0.129 -0.644 0.628 0.147 RESID 70 (K): 2.506 0.198 0.346 -1.083 -0.386 0.243 RESID 71 (K): 4.328 0.342 0.972 -0.625 2.307 -0.506 RESID 72 (R): 2.128 -0.041 -0.105 1.363 -0.183 0.503 RESID 73 (K): 0.431 0.391 0.573 -0.280 2.042 0.086 RESID 74 (D): 3.294 -0.005 0.764 -2.913 -0.856 0.006 RESID 75 (N): 1.127 -0.209 0.869 1.423 -0.291 0.209 RESID 76 (E): -0.386 -0.060 -0.184 -0.233 -0.560 -0.213 RESID 77 (G): 0.964 ----- 0.433 0.709 ----- 0.090 RESID 78 (N): 1.461 0.100 0.496 -0.736 0.063 0.320 RESID 79 (E): 4.313 -0.143 0.088 0.762 -2.337 0.293 RESID 80 (V): 0.631 -0.035 -1.172 -1.625 0.829 -0.614 RESID 81 (V): 6.250 0.603 ----- -2.371 0.874 0.461 RESID 82 (P): ----- 0.098 0.176 -0.852 0.339 ----- RESID 83 (K): -2.251 0.186 ----- -0.892 0.464 0.127 RESID 84 (P): ----- -0.248 1.105 0.219 0.152 ----- RESID 85 (Q): 1.132 -0.382 0.152 1.593 0.260 -0.107 RESID 86 (R): -2.289 0.342 -0.334 0.609 0.056 -0.210 RESID 87 (H): -0.003 0.111 -0.058 -0.456 2.825 -0.273 RESID 88 (M): 3.118 0.819 -0.301 -0.256 1.399 0.432 RESID 89 (F): -1.359 -0.180 -0.568 0.745 2.771 -0.468 RESID 90 (S): -3.924 0.867 -1.074 -1.801 1.563 -0.020 RESID 91 (F): -4.482 0.244 -1.118 -0.815 2.656 0.094 RESID 92 (N): -4.354 0.299 1.173 -0.612 0.870 0.272 RESID 93 (N): 2.065 0.054 0.251 -0.357 0.796 -0.502 RESID 94 (R): 5.680 -0.261 -0.561 0.622 -0.273 0.299 RESID 95 (T): 1.165 -0.132 0.639 -0.041 0.028 -0.158 RESID 96 (V): 0.403 -0.042 -0.459 -0.050 1.257 0.014 RESID 97 (M): -1.139 1.203 -0.348 1.137 1.153 -1.202 RESID 98 (D): -1.575 -0.025 0.402 0.487 -0.752 0.735 RESID 99 (N): 2.466 -0.116 1.043 0.579 -0.667 0.524 RESID 100 (I): -0.793 -0.234 -0.597 -1.891 -1.653 -0.803 RESID 101 (K): 1.293 -0.187 -1.747 0.703 0.744 0.846 RESID 102 (M): 2.099 -0.245 0.774 0.105 -0.264 0.791 RESID 103 (T): 0.728 -0.245 -0.369 -0.562 -0.887 -0.491 RESID 104 (L): -1.621 -0.180 -0.687 -0.397 0.877 -0.225 RESID 105 (Q): 0.590 -0.127 0.278 0.066 0.057 0.957 RESID 106 (Q): 1.713 -0.065 0.950 0.462 0.171 -0.300 RESID 107 (I): 2.299 -0.472 -0.275 2.232 1.082 0.883 RESID 108 (I): -3.508 2.394 0.804 0.975 1.732 0.462 RESID 109 (S): -1.209 0.342 -0.830 0.629 0.715 -0.448 RESID 110 (R): -0.872 -0.030 -0.230 -0.209 -0.572 -0.652 RESID 111 (Y): -0.851 0.379 -0.128 0.809 0.005 -0.896 RESID 112 (K): 2.210 0.199 -0.012 0.047 0.577 0.568 RESID 113 (D): 0.195 0.156 -0.329 -0.705 -0.017 -0.129 RESID 114 (A): 2.664 0.008 0.121 1.065 -0.447 0.192 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 109 Average Difference: -0.270 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 118 Average Difference: -0.096 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 109 Average Difference: 0.070 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 113 Average Difference: 0.078 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 108 Average Difference: -0.401 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 109 Average Difference: -0.047 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 117.360 -4.305 RESID 2 (S): HA 4.418 4.418 4.482 -0.064 RESID 2 (S): C 174.994 174.994 175.957 -0.963 RESID 2 (S): CA 58.540 58.540 59.380 -0.840 RESID 2 (S): CB 63.748 63.748 64.151 -0.403 RESID 2 (S): H 8.061 8.061 8.465 -0.404 RESID 3 (H): N 119.062 119.062 121.043 -1.981 RESID 3 (H): HA 4.735 4.735 4.328 0.407 RESID 3 (H): C 173.417 173.417 173.553 -0.136 RESID 3 (H): CA 55.304 55.304 57.770 -2.466 RESID 3 (H): CB 29.547 29.547 29.713 -0.166 RESID 3 (H): H 8.410 8.410 8.681 -0.271 RESID 4 (S): N 113.520 113.520 110.116 3.404 RESID 4 (S): HA 5.516 5.516 4.855 0.661 RESID 4 (S): C 173.602 173.602 172.845 0.757 RESID 4 (S): CA 57.005 57.005 57.062 -0.057 RESID 4 (S): CB 65.989 65.989 66.848 -0.859 RESID 4 (S): H 7.817 7.817 7.626 0.191 RESID 5 (G): N 106.959 106.959 104.995 1.964 RESID 5 (G): C 171.058 171.058 171.807 -0.749 RESID 5 (G): CA 45.471 45.471 45.623 -0.152 RESID 5 (G): H 8.356 8.356 8.630 -0.274 RESID 6 (A): N 125.264 125.264 123.540 1.724 RESID 6 (A): HA 4.961 4.961 4.571 0.390 RESID 6 (A): C 176.831 176.831 175.715 1.116 RESID 6 (A): CA 52.745 52.745 51.331 1.414 RESID 6 (A): CB 19.380 19.380 20.124 -0.744 RESID 6 (A): H 8.641 8.641 8.367 0.274 RESID 7 (A): N 119.937 119.937 122.773 -2.836 RESID 7 (A): HA 4.655 4.655 4.612 0.043 RESID 7 (A): C 176.683 176.683 175.634 1.049 RESID 7 (A): CA 51.745 51.745 50.322 1.423 RESID 7 (A): CB 24.037 24.037 22.863 1.173 RESID 7 (A): H 8.370 8.370 8.199 0.171 RESID 8 (I): N 125.430 125.430 119.610 5.820 RESID 8 (I): HA 4.995 4.995 5.252 -0.257 RESID 8 (I): C 175.310 175.310 174.942 0.368 RESID 8 (I): CA 59.952 59.952 58.362 1.590 RESID 8 (I): CB 39.687 39.687 38.196 1.491 RESID 8 (I): H 9.349 9.349 8.394 0.955 RESID 9 (F): N 128.906 128.906 127.996 0.910 RESID 9 (F): HA 4.292 4.292 4.365 -0.073 RESID 9 (F): C 173.925 173.925 174.584 -0.659 RESID 9 (F): CA 56.271 56.271 55.383 0.888 RESID 9 (F): CB 39.567 39.567 39.980 -0.413 RESID 9 (F): H 8.450 8.450 8.724 -0.274 RESID 10 (E): N 126.509 126.509 127.646 -1.137 RESID 10 (E): HA 3.204 3.204 3.775 -0.571 RESID 10 (E): C 175.157 175.157 175.673 -0.516 RESID 10 (E): CA 56.779 56.779 56.931 -0.152 RESID 10 (E): CB 26.449 26.449 28.096 -1.647 RESID 10 (E): H 8.749 8.749 8.803 -0.054 RESID 11 (K): N 105.729 105.729 110.837 -5.108 RESID 11 (K): HA 3.403 3.403 3.901 -0.498 RESID 11 (K): C 175.543 175.543 175.356 0.187 RESID 11 (K): CA 58.554 58.554 57.687 0.867 RESID 11 (K): CB 30.177 30.177 31.320 -1.143 RESID 11 (K): H 7.931 7.931 8.420 -0.489 RESID 12 (V): N 123.753 123.753 121.366 2.387 RESID 12 (V): HA 4.417 4.417 4.316 0.101 RESID 12 (V): C 175.120 175.120 175.445 -0.325 RESID 12 (V): CA 61.772 61.772 61.502 0.270 RESID 12 (V): CB 34.281 34.281 34.191 0.090 RESID 12 (V): H 7.901 7.901 7.341 0.560 RESID 13 (S): N 121.941 121.941 120.555 1.386 RESID 13 (S): HA 4.627 4.627 5.082 -0.455 RESID 13 (S): C 175.339 175.339 174.074 1.265 RESID 13 (S): CA 59.813 59.813 58.137 1.676 RESID 13 (S): CB 63.763 63.763 64.201 -0.438 RESID 13 (S): H 8.876 8.876 8.772 0.104 RESID 14 (G): N 113.199 113.199 114.317 -1.118 RESID 14 (G): C 172.742 172.742 172.733 0.009 RESID 14 (G): CA 46.520 46.520 44.426 2.094 RESID 14 (G): H 8.277 8.277 8.761 -0.484 RESID 15 (I): N 123.240 123.240 120.285 2.955 RESID 15 (I): HA 4.810 4.810 4.438 0.372 RESID 15 (I): C 175.370 175.370 173.769 1.601 RESID 15 (I): CA 59.320 59.320 58.833 0.487 RESID 15 (I): CB 41.606 41.606 41.048 0.558 RESID 15 (I): H 8.298 8.298 8.299 -0.001 RESID 16 (I): N 127.865 127.865 126.357 1.508 RESID 16 (I): HA 5.000 5.000 4.545 0.455 RESID 16 (I): C 173.119 173.119 174.024 -0.905 RESID 16 (I): CA 59.755 59.755 59.623 0.132 RESID 16 (I): CB 41.868 41.868 40.801 1.067 RESID 16 (I): H 9.428 9.428 9.009 0.419 RESID 17 (A): N 127.742 127.742 129.672 -1.930 RESID 17 (A): HA 5.074 5.074 4.875 0.199 RESID 17 (A): C 176.203 176.203 176.148 0.055 RESID 17 (A): CA 51.391 51.391 51.008 0.383 RESID 17 (A): CB 22.190 22.190 21.653 0.537 RESID 17 (A): H 8.966 8.966 8.113 0.853 RESID 18 (I): N 122.269 122.269 124.460 -2.191 RESID 18 (I): HA 4.621 4.621 4.031 0.590 RESID 18 (I): C 174.306 174.306 174.871 -0.565 RESID 18 (I): CA 60.500 60.500 61.470 -0.970 RESID 18 (I): CB 39.147 39.147 39.084 0.063 RESID 18 (I): H 8.672 8.672 8.663 0.009 RESID 19 (N): N 127.575 127.575 123.559 4.016 RESID 19 (N): HA 5.062 5.062 5.003 0.059 RESID 19 (N): C 174.730 174.730 175.001 -0.271 RESID 19 (N): CA 51.729 51.729 52.586 -0.856 RESID 19 (N): CB 39.496 39.496 40.832 -1.336 RESID 19 (N): H 9.350 9.350 8.785 0.565 RESID 20 (E): N 121.547 121.547 124.889 -3.342 RESID 20 (E): HA 4.677 4.677 4.455 0.222 RESID 20 (E): C 176.091 176.091 176.306 -0.215 RESID 20 (E): CA 55.802 55.802 57.620 -1.818 RESID 20 (E): CB 30.672 30.672 29.991 0.681 RESID 20 (E): H 9.037 9.037 9.144 -0.107 RESID 21 (D): N 121.086 121.086 117.808 3.278 RESID 21 (D): HA 4.629 4.629 4.640 -0.011 RESID 21 (D): C 175.651 175.651 176.174 -0.523 RESID 21 (D): CA 55.499 55.499 55.413 0.086 RESID 21 (D): CB 40.550 40.550 40.702 -0.152 RESID 21 (D): H 8.706 8.706 8.525 0.181 RESID 22 (V): N 113.108 113.108 117.121 -4.013 RESID 22 (V): HA 4.316 4.316 4.235 0.081 RESID 22 (V): C 173.407 173.407 175.268 -1.861 RESID 22 (V): CA 59.153 59.153 60.131 -0.978 RESID 22 (V): CB 34.029 34.029 32.718 1.311 RESID 22 (V): H 6.819 6.819 7.363 -0.544 RESID 23 (S): N 115.009 115.009 112.531 2.478 RESID 23 (S): HA 4.735 4.735 4.676 0.059 RESID 23 (S): CA 53.848 53.848 57.275 -3.427 RESID 23 (S): CB 64.810 64.810 63.205 1.605 RESID 23 (S): H 8.032 8.032 8.364 -0.332 RESID 24 (P): HA 4.784 4.784 4.477 0.307 RESID 24 (P): C 174.825 174.825 175.850 -1.025 RESID 24 (P): CA 62.848 62.848 62.214 0.634 RESID 24 (P): CB 34.801 34.801 32.061 2.740 RESID 25 (A): N 120.477 120.477 121.958 -1.481 RESID 25 (A): HA 4.515 4.515 4.296 0.219 RESID 25 (A): C 175.878 175.878 176.840 -0.962 RESID 25 (A): CA 52.608 52.608 52.566 0.042 RESID 25 (A): CB 20.454 20.454 20.023 0.431 RESID 25 (A): H 8.013 8.013 8.235 -0.222 RESID 26 (E): N 115.417 115.417 114.450 0.967 RESID 26 (E): HA 5.071 5.071 5.232 -0.161 RESID 26 (E): C 174.599 174.599 174.869 -0.270 RESID 26 (E): CA 53.987 53.987 55.678 -1.691 RESID 26 (E): CB 34.265 34.265 32.861 1.404 RESID 26 (E): H 7.821 7.821 8.434 -0.613 RESID 27 (L): N 124.622 124.622 120.584 4.038 RESID 27 (L): HA 5.038 5.038 5.206 -0.168 RESID 27 (L): C 174.704 174.704 175.856 -1.152 RESID 27 (L): CA 53.757 53.757 53.345 0.412 RESID 27 (L): CB 45.646 45.646 44.937 0.709 RESID 27 (L): H 8.863 8.863 8.978 -0.115 RESID 28 (T): N 121.755 121.755 118.333 3.422 RESID 28 (T): HA 5.152 5.152 4.936 0.216 RESID 28 (T): C 172.573 172.573 173.246 -0.673 RESID 28 (T): CA 61.452 61.452 62.251 -0.799 RESID 28 (T): CB 71.480 71.480 69.892 1.587 RESID 28 (T): H 9.276 9.276 8.910 0.366 RESID 29 (W): N 128.764 128.764 130.779 -2.015 RESID 29 (W): HA 5.448 5.448 4.960 0.488 RESID 29 (W): C 173.881 173.881 174.207 -0.326 RESID 29 (W): CA 55.790 55.790 56.303 -0.513 RESID 29 (W): CB 32.330 32.330 30.940 1.390 RESID 29 (W): H 9.383 9.383 9.525 -0.142 RESID 30 (R): N 126.417 126.417 129.313 -2.896 RESID 30 (R): HA 4.807 4.807 4.614 0.193 RESID 30 (R): C 174.712 174.712 175.442 -0.730 RESID 30 (R): CA 53.468 53.468 53.781 -0.313 RESID 30 (R): CB 33.818 33.818 33.819 -0.001 RESID 30 (R): H 7.579 7.579 9.122 -1.543 RESID 31 (S): N 118.415 118.415 121.657 -3.242 RESID 31 (S): HA 4.480 4.480 3.764 0.716 RESID 31 (S): C 176.360 176.360 175.239 1.121 RESID 31 (S): CA 58.070 58.070 60.343 -2.273 RESID 31 (S): CB 64.272 64.272 63.558 0.714 RESID 31 (S): H 8.078 8.078 8.667 -0.589 RESID 32 (T): N 119.175 119.175 117.743 1.432 RESID 32 (T): HA 3.847 3.847 4.072 -0.225 RESID 32 (T): C 175.602 175.602 175.439 0.163 RESID 32 (T): CA 66.265 66.265 65.884 0.381 RESID 32 (T): CB 68.557 68.557 69.118 -0.562 RESID 32 (T): H 8.520 8.520 8.291 0.229 RESID 33 (D): N 117.286 117.286 119.708 -2.422 RESID 33 (D): HA 4.617 4.617 4.563 0.054 RESID 33 (D): C 177.056 177.056 177.023 0.033 RESID 33 (D): CA 54.225 54.225 54.097 0.128 RESID 33 (D): CB 40.878 40.878 40.243 0.635 RESID 33 (D): H 8.223 8.223 8.295 -0.072 RESID 34 (G): N 109.197 109.197 107.225 1.972 RESID 34 (G): C 173.762 173.762 174.569 -0.807 RESID 34 (G): CA 45.399 45.399 45.035 0.364 RESID 34 (G): H 7.914 7.914 7.740 0.174 RESID 35 (D): N 118.081 118.081 120.123 -2.042 RESID 35 (D): HA 4.519 4.519 4.569 -0.050 RESID 35 (D): C 175.366 175.366 175.813 -0.447 RESID 35 (D): CA 54.860 54.860 55.250 -0.390 RESID 35 (D): CB 40.973 40.973 41.503 -0.530 RESID 35 (D): H 8.238 8.238 8.529 -0.291 RESID 36 (K): N 120.362 120.362 113.830 6.532 RESID 36 (K): HA 4.834 4.834 4.463 0.371 RESID 36 (K): C 174.568 174.568 173.337 1.231 RESID 36 (K): CA 55.536 55.536 55.523 0.013 RESID 36 (K): CB 35.779 35.779 34.862 0.917 RESID 36 (K): H 7.749 7.749 7.732 0.017 RESID 37 (V): N 121.758 121.758 119.277 2.481 RESID 37 (V): HA 5.271 5.271 5.193 0.078 RESID 37 (V): C 175.209 175.209 174.149 1.060 RESID 37 (V): CA 60.263 60.263 60.631 -0.368 RESID 37 (V): CB 35.983 35.983 35.485 0.498 RESID 37 (V): H 8.526 8.526 8.334 0.192 RESID 38 (H): N 126.087 126.087 126.875 -0.788 RESID 38 (H): HA 5.021 5.021 4.971 0.050 RESID 38 (H): C 173.116 173.116 174.418 -1.302 RESID 38 (H): CA 55.808 55.808 54.635 1.173 RESID 38 (H): CB 32.983 32.983 32.244 0.739 RESID 38 (H): H 9.633 9.633 9.599 0.034 RESID 39 (T): N 124.455 124.455 119.899 4.556 RESID 39 (T): HA 5.155 5.155 5.207 -0.052 RESID 39 (T): C 173.102 173.102 173.477 -0.375 RESID 39 (T): CA 61.637 61.637 61.674 -0.037 RESID 39 (T): CB 70.716 70.716 69.933 0.783 RESID 39 (T): H 8.415 8.415 8.590 -0.175 RESID 40 (V): N 126.066 126.066 124.425 1.641 RESID 40 (V): HA 3.953 3.953 4.164 -0.211 RESID 40 (V): C 174.693 174.693 173.784 0.909 RESID 40 (V): CA 60.348 60.348 60.408 -0.060 RESID 40 (V): CB 34.274 34.274 35.960 -1.686 RESID 40 (V): H 9.387 9.387 9.159 0.228 RESID 41 (V): N 129.775 129.775 128.089 1.686 RESID 41 (V): HA 3.988 3.988 4.520 -0.532 RESID 41 (V): C 179.424 179.424 177.019 2.405 RESID 41 (V): CA 63.744 63.744 60.264 3.480 RESID 41 (V): CB 30.951 30.951 30.487 0.464 RESID 41 (V): H 9.021 9.021 8.814 0.207 RESID 42 (L): N 129.645 129.645 128.545 1.100 RESID 42 (L): HA 3.973 3.973 4.101 -0.128 RESID 42 (L): C 176.259 176.259 178.023 -1.764 RESID 42 (L): CA 58.643 58.643 57.569 1.074 RESID 42 (L): CB 40.828 40.828 41.139 -0.311 RESID 42 (L): H 9.147 9.147 8.592 0.555 RESID 43 (S): N 110.158 110.158 111.683 -1.525 RESID 43 (S): HA 4.310 4.310 4.152 0.158 RESID 43 (S): C 175.263 175.263 176.154 -0.891 RESID 43 (S): CA 59.620 59.620 60.825 -1.205 RESID 43 (S): CB 61.543 61.543 63.714 -2.171 RESID 43 (S): H 7.006 7.006 8.025 -1.019 RESID 44 (T): N 110.206 110.206 115.620 -5.414 RESID 44 (T): HA 4.504 4.504 4.142 0.362 RESID 44 (T): C 173.489 173.489 175.718 -2.229 RESID 44 (T): CA 62.024 62.024 64.705 -2.681 RESID 44 (T): CB 69.805 69.805 68.696 1.109 RESID 44 (T): H 7.571 7.571 7.719 -0.148 RESID 45 (I): N 120.322 120.322 123.995 -3.673 RESID 45 (I): HA 4.267 4.267 4.257 0.010 RESID 45 (I): C 174.103 174.103 176.261 -2.158 RESID 45 (I): CA 57.970 57.970 61.588 -3.618 RESID 45 (I): CB 36.560 36.560 35.802 0.758 RESID 45 (I): H 6.975 6.975 8.075 -1.100 RESID 46 (D): N 126.492 126.492 128.124 -1.632 RESID 46 (D): HA 4.711 4.711 4.393 0.318 RESID 46 (D): C 175.431 175.431 175.411 0.020 RESID 46 (D): CA 54.833 54.833 56.506 -1.673 RESID 46 (D): CB 44.535 44.535 41.853 2.682 RESID 46 (D): H 9.262 9.262 8.873 0.389 RESID 47 (K): N 112.726 112.726 112.953 -0.227 RESID 47 (K): HA 4.707 4.707 4.465 0.242 RESID 47 (K): C 172.673 172.673 173.991 -1.318 RESID 47 (K): CA 54.821 54.821 55.514 -0.694 RESID 47 (K): CB 36.609 36.609 34.357 2.252 RESID 47 (K): H 7.572 7.572 7.383 0.189 RESID 48 (L): N 124.840 124.840 123.069 1.771 RESID 48 (L): HA 5.051 5.051 4.970 0.081 RESID 48 (L): C 173.965 173.965 175.696 -1.731 RESID 48 (L): CA 53.020 53.020 54.251 -1.231 RESID 48 (L): CB 45.564 45.564 43.107 2.457 RESID 48 (L): H 9.013 9.013 8.448 0.565 RESID 49 (Q): N 121.648 121.648 126.580 -4.932 RESID 49 (Q): HA 5.518 5.518 4.709 0.809 RESID 49 (Q): C 174.700 174.700 173.888 0.812 RESID 49 (Q): CA 53.599 53.599 54.413 -0.814 RESID 49 (Q): CB 34.026 34.026 32.912 1.114 RESID 49 (Q): H 9.260 9.260 9.318 -0.058 RESID 50 (A): N 122.020 122.020 125.122 -3.102 RESID 50 (A): HA 5.747 5.747 5.132 0.615 RESID 50 (A): C 177.167 177.167 176.177 0.990 RESID 50 (A): CA 50.592 50.592 50.928 -0.336 RESID 50 (A): CB 24.363 24.363 22.294 2.069 RESID 50 (A): H 9.286 9.286 8.345 0.941 RESID 51 (T): N 114.222 114.222 115.041 -0.819 RESID 51 (T): HA 4.735 4.735 4.426 0.309 RESID 51 (T): CA 59.228 59.228 60.817 -1.589 RESID 51 (T): CB 67.954 67.954 68.080 -0.126 RESID 51 (T): H 8.340 8.340 8.855 -0.515 RESID 52 (P): HA 4.570 4.570 4.497 0.073 RESID 52 (P): C 178.621 178.621 177.551 1.070 RESID 52 (P): CA 62.428 62.428 62.243 0.185 RESID 52 (P): CB 32.719 32.719 32.635 0.084 RESID 53 (A): N 126.566 126.566 123.430 3.136 RESID 53 (A): HA 4.055 4.055 4.126 -0.071 RESID 53 (A): C 177.578 177.578 178.819 -1.241 RESID 53 (A): CA 54.820 54.820 54.452 0.368 RESID 53 (A): CB 17.857 17.857 18.683 -0.826 RESID 53 (A): H 9.109 9.109 8.480 0.629 RESID 54 (S): N 107.184 107.184 111.997 -4.813 RESID 54 (S): HA 4.235 4.235 4.342 -0.107 RESID 54 (S): C 174.838 174.838 174.351 0.487 RESID 54 (S): CA 58.116 58.116 59.089 -0.973 RESID 54 (S): CB 63.021 63.021 63.191 -0.169 RESID 54 (S): H 7.595 7.595 8.090 -0.495 RESID 55 (S): N 117.098 117.098 116.561 0.537 RESID 55 (S): HA 4.484 4.484 4.536 -0.052 RESID 55 (S): C 174.833 174.833 174.695 0.138 RESID 55 (S): CA 57.510 57.510 57.261 0.249 RESID 55 (S): CB 64.121 64.121 63.815 0.306 RESID 55 (S): H 7.613 7.613 7.478 0.135 RESID 56 (E): N 125.258 125.258 126.545 -1.287 RESID 56 (E): HA 4.129 4.129 4.076 0.053 RESID 56 (E): C 177.852 177.852 176.835 1.017 RESID 56 (E): CA 57.612 57.612 58.015 -0.403 RESID 56 (E): CB 29.424 29.424 29.611 -0.187 RESID 56 (E): H 8.849 8.849 8.773 0.076 RESID 57 (K): N 119.058 119.058 119.849 -0.791 RESID 57 (K): HA 4.299 4.299 4.376 -0.077 RESID 57 (K): C 175.699 175.699 175.403 0.296 RESID 57 (K): CA 55.645 55.645 54.945 0.700 RESID 57 (K): CB 33.270 33.270 31.403 1.867 RESID 57 (K): H 8.060 8.060 7.339 0.721 RESID 58 (M): N 123.967 123.967 125.472 -1.505 RESID 58 (M): HA 4.345 4.345 4.548 -0.203 RESID 58 (M): C 174.213 174.213 175.559 -1.346 RESID 58 (M): CA 55.170 55.170 55.658 -0.488 RESID 58 (M): CB 35.330 35.330 32.865 2.465 RESID 58 (M): H 8.828 8.828 8.336 0.492 RESID 59 (M): N 120.929 120.929 121.465 -0.536 RESID 59 (M): HA 5.905 5.905 5.340 0.565 RESID 59 (M): C 174.521 174.521 174.037 0.484 RESID 59 (M): CA 55.038 55.038 55.306 -0.268 RESID 59 (M): CB 39.549 39.549 37.725 1.824 RESID 59 (M): H 8.528 8.528 9.397 -0.869 RESID 60 (L): N 117.623 117.623 121.657 -4.034 RESID 60 (L): HA 5.665 5.665 5.124 0.541 RESID 60 (L): C 175.763 175.763 175.157 0.606 RESID 60 (L): CA 53.185 53.185 53.731 -0.546 RESID 60 (L): CB 47.561 47.561 45.080 2.481 RESID 60 (L): H 9.052 9.052 9.558 -0.506 RESID 61 (R): N 120.407 120.407 121.634 -1.227 RESID 61 (R): HA 5.471 5.471 5.640 -0.169 RESID 61 (R): C 173.286 173.286 174.088 -0.802 RESID 61 (R): CA 54.931 54.931 54.710 0.221 RESID 61 (R): CB 35.335 35.335 35.354 -0.019 RESID 61 (R): H 9.180 9.180 9.531 -0.351 RESID 62 (L): N 126.471 126.471 125.388 1.083 RESID 62 (L): HA 5.198 5.198 5.232 -0.034 RESID 62 (L): C 175.447 175.447 175.962 -0.515 RESID 62 (L): CA 54.408 54.408 54.340 0.068 RESID 62 (L): CB 43.433 43.433 44.750 -1.317 RESID 62 (L): H 9.203 9.203 9.240 -0.037 RESID 63 (I): N 123.282 123.282 123.548 -0.266 RESID 63 (I): HA 4.697 4.697 4.271 0.426 RESID 63 (I): C 176.525 176.525 176.707 -0.182 RESID 63 (I): CA 59.676 59.676 59.272 0.404 RESID 63 (I): CB 38.705 38.705 37.986 0.719 RESID 63 (I): H 8.983 8.983 8.936 0.047 RESID 64 (G): N 115.647 115.647 110.066 5.581 RESID 64 (G): C 172.300 172.300 172.977 -0.677 RESID 64 (G): CA 45.662 45.662 43.730 1.932 RESID 64 (G): H 9.372 9.372 8.980 0.392 RESID 65 (K): N 119.107 119.107 124.599 -5.492 RESID 65 (K): HA 4.306 4.306 4.037 0.269 RESID 65 (K): C 177.404 177.404 176.161 1.243 RESID 65 (K): CA 56.501 56.501 57.712 -1.211 RESID 65 (K): CB 34.418 34.418 33.039 1.379 RESID 65 (K): H 8.289 8.289 7.881 0.408 RESID 66 (V): N 122.231 122.231 122.691 -0.460 RESID 66 (V): HA 4.079 4.079 4.162 -0.083 RESID 66 (V): C 175.253 175.253 176.312 -1.059 RESID 66 (V): CA 62.136 62.136 61.315 0.821 RESID 66 (V): CB 33.284 33.284 33.778 -0.493 RESID 66 (V): H 8.607 8.607 8.126 0.481 RESID 67 (D): N 125.538 125.538 125.361 0.177 RESID 67 (D): HA 4.699 4.699 4.708 -0.009 RESID 67 (D): C 176.601 176.601 175.752 0.849 RESID 67 (D): CA 53.058 53.058 52.867 0.191 RESID 67 (D): CB 40.872 40.872 39.568 1.304 RESID 67 (D): H 8.457 8.457 8.831 -0.374 RESID 68 (E): N 124.433 124.433 119.213 5.220 RESID 68 (E): HA 4.124 4.124 4.338 -0.214 RESID 68 (E): C 177.344 177.344 175.985 1.359 RESID 68 (E): CA 57.635 57.635 56.202 1.433 RESID 68 (E): CB 29.680 29.680 27.888 1.792 RESID 68 (E): H 8.712 8.712 8.066 0.646 RESID 69 (S): N 115.596 115.596 113.934 1.662 RESID 69 (S): HA 4.328 4.328 4.544 -0.216 RESID 69 (S): C 175.180 175.180 175.478 -0.298 RESID 69 (S): CA 60.146 60.146 58.271 1.875 RESID 69 (S): CB 63.383 63.383 63.301 0.082 RESID 69 (S): H 8.467 8.467 7.748 0.719 RESID 70 (K): N 121.738 121.738 120.924 0.814 RESID 70 (K): HA 4.406 4.406 4.326 0.080 RESID 70 (K): C 176.165 176.165 176.552 -0.387 RESID 70 (K): CA 55.410 55.410 56.573 -1.163 RESID 70 (K): CB 32.500 32.500 33.171 -0.671 RESID 70 (K): H 7.675 7.675 7.578 0.097 RESID 71 (K): N 121.087 121.087 117.470 3.617 RESID 71 (K): HA 4.408 4.408 4.078 0.330 RESID 71 (K): C 176.134 176.134 175.566 0.568 RESID 71 (K): CA 56.605 56.605 56.939 -0.334 RESID 71 (K): CB 33.283 33.283 31.497 1.786 RESID 71 (K): H 7.739 7.739 8.208 -0.469 RESID 72 (R): N 122.147 122.147 121.133 1.014 RESID 72 (R): HA 4.584 4.584 4.386 0.198 RESID 72 (R): C 175.217 175.217 175.891 -0.674 RESID 72 (R): CA 55.041 55.041 55.096 -0.055 RESID 72 (R): CB 32.354 32.354 32.100 0.254 RESID 72 (R): H 8.402 8.402 8.253 0.149 RESID 73 (K): N 121.242 121.242 118.956 2.286 RESID 73 (K): HA 4.899 4.899 4.523 0.376 RESID 73 (K): C 176.966 176.966 175.372 1.594 RESID 73 (K): CA 55.365 55.365 55.857 -0.492 RESID 73 (K): CB 34.631 34.631 34.318 0.313 RESID 73 (K): H 8.386 8.386 8.190 0.196 RESID 74 (D): N 122.007 122.007 118.814 3.193 RESID 74 (D): HA 4.651 4.651 4.698 -0.047 RESID 74 (D): C 177.401 177.401 175.683 1.718 RESID 74 (D): CA 52.840 52.840 55.674 -2.834 RESID 74 (D): CB 41.008 41.008 41.653 -0.645 RESID 74 (D): H 8.559 8.559 8.474 0.085 RESID 75 (N): N 116.263 116.263 115.377 0.886 RESID 75 (N): HA 4.535 4.535 4.660 -0.125 RESID 75 (N): C 175.944 175.944 174.155 1.789 RESID 75 (N): CA 54.877 54.877 53.244 1.633 RESID 75 (N): CB 38.110 38.110 39.221 -1.111 RESID 75 (N): H 8.414 8.414 8.151 0.263 RESID 76 (E): N 118.940 118.940 120.733 -1.793 RESID 76 (E): HA 4.393 4.393 4.486 -0.093 RESID 76 (E): C 176.512 176.512 176.209 0.303 RESID 76 (E): CA 56.166 56.166 55.823 0.343 RESID 76 (E): CB 30.010 30.010 30.043 -0.033 RESID 76 (E): H 8.133 8.133 8.365 -0.232 RESID 77 (G): N 108.056 108.056 108.606 -0.550 RESID 77 (G): C 174.193 174.193 173.982 0.211 RESID 77 (G): CA 45.287 45.287 45.404 -0.117 RESID 77 (G): H 8.083 8.083 8.214 -0.131 RESID 78 (N): N 119.896 119.896 118.142 1.754 RESID 78 (N): HA 4.742 4.742 4.525 0.217 RESID 78 (N): C 175.006 175.006 174.628 0.378 RESID 78 (N): CA 52.827 52.827 53.942 -1.115 RESID 78 (N): CB 38.996 38.996 39.211 -0.215 RESID 78 (N): H 8.537 8.537 8.085 0.452 RESID 79 (E): N 121.648 121.648 118.210 3.438 RESID 79 (E): HA 4.471 4.471 4.720 -0.249 RESID 79 (E): C 176.268 176.268 175.974 0.294 RESID 79 (E): CA 56.610 56.610 55.491 1.119 RESID 79 (E): CB 30.307 30.307 31.785 -1.478 RESID 79 (E): H 8.674 8.674 8.457 0.217 RESID 80 (V): N 124.083 124.083 124.330 -0.247 RESID 80 (V): HA 4.248 4.248 4.081 0.167 RESID 80 (V): C 175.537 175.537 175.488 0.049 RESID 80 (V): CA 61.465 61.465 62.731 -1.266 RESID 80 (V): CB 33.553 33.553 32.843 0.710 RESID 80 (V): H 8.554 8.554 9.087 -0.533 RESID 81 (V): N 126.640 126.640 117.964 8.676 RESID 81 (V): HA 4.427 4.427 3.840 0.587 RESID 81 (V): CA 59.605 59.605 62.004 -2.399 RESID 81 (V): CB 32.876 32.876 31.358 1.518 RESID 81 (V): H 8.390 8.390 8.201 0.189 RESID 82 (P): HA 4.427 4.427 4.358 0.069 RESID 82 (P): C 176.034 176.034 175.779 0.255 RESID 82 (P): CA 62.710 62.710 63.313 -0.603 RESID 82 (P): CB 32.352 32.352 32.236 0.116 RESID 83 (K): N 121.719 121.719 123.761 -2.042 RESID 83 (K): HA 4.548 4.548 4.281 0.267 RESID 83 (K): CA 53.856 53.856 55.349 -1.494 RESID 83 (K): CB 32.330 32.330 32.191 0.139 RESID 83 (K): H 8.308 8.308 8.299 0.009 RESID 84 (P): HA 4.296 4.296 4.476 -0.180 RESID 84 (P): C 176.773 176.773 176.023 0.750 RESID 84 (P): CA 62.556 62.556 62.694 -0.138 RESID 84 (P): CB 32.618 32.618 32.659 -0.041 RESID 85 (Q): N 121.395 121.395 122.507 -1.112 RESID 85 (Q): HA 4.141 4.141 4.477 -0.336 RESID 85 (Q): C 174.940 174.940 174.664 0.276 RESID 85 (Q): CA 56.062 56.062 55.605 0.457 RESID 85 (Q): CB 29.730 29.730 30.880 -1.149 RESID 85 (Q): H 8.464 8.464 8.630 -0.166 RESID 86 (R): N 121.035 121.035 118.630 2.405 RESID 86 (R): HA 5.127 5.127 4.780 0.347 RESID 86 (R): C 175.052 175.052 174.677 0.375 RESID 86 (R): CA 54.534 54.534 55.253 -0.719 RESID 86 (R): CB 33.333 33.333 32.826 0.507 RESID 86 (R): H 8.248 8.248 8.251 -0.003 RESID 87 (H): N 120.780 120.780 121.481 -0.701 RESID 87 (H): HA 4.682 4.682 4.619 0.063 RESID 87 (H): C 173.558 173.558 173.740 -0.182 RESID 87 (H): CA 54.192 54.192 54.740 -0.548 RESID 87 (H): CB 33.054 33.054 30.736 2.318 RESID 87 (H): H 8.659 8.659 9.050 -0.391 RESID 88 (M): N 126.780 126.780 122.435 4.345 RESID 88 (M): HA 5.283 5.283 4.426 0.857 RESID 88 (M): C 173.297 173.297 173.634 -0.337 RESID 88 (M): CA 54.835 54.835 54.743 0.092 RESID 88 (M): CB 35.794 35.794 34.601 1.193 RESID 88 (M): H 8.710 8.710 8.270 0.440 RESID 89 (F): N 122.543 122.543 122.273 0.270 RESID 89 (F): HA 5.195 5.195 5.215 -0.020 RESID 89 (F): C 174.410 174.410 174.900 -0.490 RESID 89 (F): CA 56.379 56.379 56.327 0.052 RESID 89 (F): CB 44.189 44.189 42.046 2.143 RESID 89 (F): H 8.969 8.969 9.234 -0.265 RESID 90 (S): N 116.192 116.192 120.138 -3.946 RESID 90 (S): HA 5.696 5.696 4.860 0.836 RESID 90 (S): C 173.030 173.030 173.997 -0.967 RESID 90 (S): CA 56.771 56.771 58.408 -1.637 RESID 90 (S): CB 64.961 64.961 63.513 1.448 RESID 90 (S): H 8.657 8.657 8.568 0.089 RESID 91 (F): N 120.710 120.710 125.181 -4.471 RESID 91 (F): HA 4.887 4.887 4.624 0.263 RESID 91 (F): C 174.442 174.442 175.533 -1.091 RESID 91 (F): CA 57.425 57.425 58.403 -0.978 RESID 91 (F): CB 43.392 43.392 40.558 2.834 RESID 91 (F): H 9.001 9.001 8.593 0.408 RESID 92 (N): N 115.967 115.967 119.891 -3.924 RESID 92 (N): HA 5.107 5.107 4.812 0.295 RESID 92 (N): C 174.835 174.835 173.700 1.135 RESID 92 (N): CA 52.251 52.251 52.828 -0.577 RESID 92 (N): CB 39.889 39.889 39.035 0.854 RESID 92 (N): H 9.093 9.093 8.799 0.294 RESID 93 (N): N 118.401 118.401 116.339 2.062 RESID 93 (N): HA 4.922 4.922 4.834 0.088 RESID 93 (N): C 174.524 174.524 174.356 0.168 RESID 93 (N): CA 53.013 53.013 53.335 -0.322 RESID 93 (N): CB 41.761 41.761 40.341 1.420 RESID 93 (N): H 7.252 7.252 7.905 -0.653 RESID 94 (R): N 129.175 129.175 124.409 4.766 RESID 94 (R): HA 3.865 3.865 4.026 -0.161 RESID 94 (R): C 176.797 176.797 177.434 -0.637 RESID 94 (R): CA 59.483 59.483 59.264 0.219 RESID 94 (R): CB 30.129 30.129 30.068 0.061 RESID 94 (R): H 9.309 9.309 8.999 0.310 RESID 95 (T): N 115.594 115.594 113.641 1.953 RESID 95 (T): HA 4.021 4.021 4.136 -0.115 RESID 95 (T): C 176.735 176.735 176.058 0.677 RESID 95 (T): CA 66.430 66.430 66.746 -0.316 RESID 95 (T): CB 68.357 68.357 68.517 -0.160 RESID 95 (T): H 7.973 7.973 8.167 -0.194 RESID 96 (V): N 121.833 121.833 121.523 0.310 RESID 96 (V): HA 3.783 3.783 3.850 -0.067 RESID 96 (V): C 177.561 177.561 177.959 -0.398 RESID 96 (V): CA 66.125 66.125 66.174 -0.049 RESID 96 (V): CB 32.201 32.201 31.163 1.038 RESID 96 (V): H 7.565 7.565 7.638 -0.073 RESID 97 (M): N 117.429 117.429 118.234 -0.805 RESID 97 (M): HA 4.551 4.551 3.227 1.324 RESID 97 (M): C 177.257 177.257 177.694 -0.437 RESID 97 (M): CA 59.753 59.753 58.601 1.152 RESID 97 (M): CB 32.515 32.515 31.550 0.965 RESID 97 (M): H 7.336 7.336 8.565 -1.229 RESID 98 (D): N 118.159 118.159 119.218 -1.059 RESID 98 (D): HA 4.315 4.315 4.377 -0.062 RESID 98 (D): C 178.771 178.771 177.844 0.927 RESID 98 (D): CA 57.604 57.604 56.609 0.994 RESID 98 (D): CB 39.664 39.664 40.485 -0.821 RESID 98 (D): H 8.712 8.712 8.022 0.690 RESID 99 (N): N 120.354 120.354 118.162 2.192 RESID 99 (N): HA 4.480 4.480 4.686 -0.206 RESID 99 (N): C 178.232 178.232 177.581 0.651 RESID 99 (N): CA 56.300 56.300 55.523 0.777 RESID 99 (N): CB 38.448 38.448 39.532 -1.084 RESID 99 (N): H 8.084 8.084 7.534 0.550 RESID 100 (I): N 120.990 120.990 121.357 -0.367 RESID 100 (I): HA 3.637 3.637 3.957 -0.320 RESID 100 (I): C 177.463 177.463 178.265 -0.802 RESID 100 (I): CA 62.773 62.773 64.975 -2.202 RESID 100 (I): CB 35.467 35.467 36.849 -1.382 RESID 100 (I): H 8.017 8.017 8.861 -0.844 RESID 101 (K): N 120.814 120.814 118.487 2.327 RESID 101 (K): HA 3.635 3.635 3.889 -0.254 RESID 101 (K): C 177.365 177.365 179.149 -1.784 RESID 101 (K): CA 60.636 60.636 59.432 1.204 RESID 101 (K): CB 32.991 32.991 31.932 1.059 RESID 101 (K): H 8.944 8.944 8.027 0.917 RESID 102 (M): N 116.514 116.514 118.031 -1.517 RESID 102 (M): HA 4.209 4.209 4.325 -0.116 RESID 102 (M): C 178.925 178.925 178.050 0.875 RESID 102 (M): CA 58.720 58.720 58.948 -0.228 RESID 102 (M): CB 32.299 32.299 33.018 -0.719 RESID 102 (M): H 8.123 8.123 7.654 0.469 RESID 103 (T): N 118.583 118.583 117.642 0.941 RESID 103 (T): HA 3.882 3.882 4.226 -0.344 RESID 103 (T): C 176.474 176.474 177.002 -0.528 RESID 103 (T): CA 66.489 66.489 65.968 0.521 RESID 103 (T): CB 67.864 67.864 68.270 -0.406 RESID 103 (T): H 7.768 7.768 8.497 -0.729 RESID 104 (L): N 119.575 119.575 120.681 -1.106 RESID 104 (L): HA 3.882 3.882 3.881 0.001 RESID 104 (L): C 177.935 177.935 179.196 -1.261 RESID 104 (L): CA 57.976 57.976 58.650 -0.674 RESID 104 (L): CB 42.322 42.322 40.941 1.381 RESID 104 (L): H 8.537 8.537 8.569 -0.032 RESID 105 (Q): N 119.463 119.463 117.774 1.689 RESID 105 (Q): HA 3.709 3.709 3.799 -0.090 RESID 105 (Q): C 178.507 178.507 178.265 0.242 RESID 105 (Q): CA 59.740 59.740 59.252 0.489 RESID 105 (Q): CB 28.639 28.639 28.410 0.229 RESID 105 (Q): H 8.736 8.736 7.791 0.945 RESID 106 (Q): N 118.984 118.984 119.329 -0.345 RESID 106 (Q): HA 3.976 3.976 4.000 -0.024 RESID 106 (Q): C 178.454 178.454 178.435 0.019 RESID 106 (Q): CA 59.018 59.018 58.682 0.336 RESID 106 (Q): CB 28.452 28.452 28.351 0.101 RESID 106 (Q): H 7.689 7.689 8.229 -0.540 RESID 107 (I): N 119.928 119.928 120.201 -0.273 RESID 107 (I): HA 3.463 3.463 3.838 -0.375 RESID 107 (I): C 177.492 177.492 178.000 -0.508 RESID 107 (I): CA 65.442 65.442 64.219 1.223 RESID 107 (I): CB 39.495 39.495 38.358 1.137 RESID 107 (I): H 7.910 7.910 7.506 0.404 RESID 108 (I): N 117.958 117.958 121.755 -3.797 RESID 108 (I): HA 3.759 3.759 1.447 2.312 RESID 108 (I): C 178.625 178.625 177.711 0.914 RESID 108 (I): CA 65.579 65.579 64.777 0.802 RESID 108 (I): CB 38.252 38.252 36.585 1.667 RESID 108 (I): H 8.767 8.767 8.429 0.338 RESID 109 (S): N 113.450 113.450 114.904 -1.454 RESID 109 (S): HA 4.271 4.271 3.948 0.323 RESID 109 (S): C 175.966 175.966 176.475 -0.509 RESID 109 (S): CA 62.205 62.205 61.383 0.822 RESID 109 (S): CB 63.094 63.094 62.459 0.635 RESID 109 (S): H 7.797 7.797 8.250 -0.453 RESID 110 (R): N 120.739 120.739 121.293 -0.554 RESID 110 (R): HA 4.119 4.119 4.144 -0.025 RESID 110 (R): C 179.056 179.056 179.121 -0.065 RESID 110 (R): CA 58.820 58.820 58.793 0.027 RESID 110 (R): CB 29.799 29.799 30.180 -0.381 RESID 110 (R): H 7.450 7.450 8.144 -0.694 RESID 111 (Y): N 117.972 117.972 119.188 -1.216 RESID 111 (Y): HA 4.706 4.706 4.322 0.384 RESID 111 (Y): C 177.853 177.853 177.874 -0.021 RESID 111 (Y): CA 58.613 58.613 58.163 0.450 RESID 111 (Y): CB 37.308 37.308 37.405 -0.097 RESID 111 (Y): H 7.558 7.558 8.435 -0.877 RESID 112 (K): N 120.615 120.615 118.103 2.512 RESID 112 (K): HA 4.381 4.381 4.180 0.201 RESID 112 (K): C 177.893 177.893 177.997 -0.104 RESID 112 (K): CA 57.589 57.589 57.601 -0.012 RESID 112 (K): CB 32.603 32.603 32.054 0.549 RESID 112 (K): H 8.080 8.080 7.483 0.597 RESID 113 (D): N 120.325 120.325 120.080 0.245 RESID 113 (D): HA 4.644 4.644 4.491 0.153 RESID 113 (D): C 176.950 176.950 177.176 -0.226 RESID 113 (D): CA 55.263 55.263 55.870 -0.607 RESID 113 (D): CB 40.891 40.891 40.808 0.083 RESID 113 (D): H 8.191 8.191 8.266 -0.075 RESID 114 (A): N 122.906 122.906 120.658 2.248 RESID 114 (A): HA 4.348 4.348 4.340 0.008 RESID 114 (A): C 178.055 178.055 177.972 0.083 RESID 114 (A): CA 53.174 53.174 52.004 1.170 RESID 114 (A): CB 19.100 19.100 19.639 -0.539 RESID 114 (A): H 7.900 7.900 7.645 0.255 N HA C CA CB H RESID 3 (H): -1.981 0.407 -0.136 -2.466 -0.166 -0.271 RESID 4 (S): 3.404 0.661 0.757 -0.057 -0.859 0.191 RESID 5 (G): 1.964 ----- -0.749 -0.152 ----- -0.274 RESID 6 (A): 1.724 0.390 1.116 1.414 -0.744 0.274 RESID 7 (A): -2.836 0.043 1.049 1.423 1.173 0.171 RESID 8 (I): 5.820 -0.257 0.368 1.590 1.491 0.955 RESID 9 (F): 0.910 -0.073 -0.659 0.888 -0.413 -0.274 RESID 10 (E): -1.137 -0.571 -0.516 -0.152 -1.647 -0.054 RESID 11 (K): -5.108 -0.498 0.187 0.867 -1.143 -0.489 RESID 12 (V): 2.387 0.101 -0.325 0.270 0.090 0.560 RESID 13 (S): 1.386 -0.455 1.265 1.676 -0.438 0.104 RESID 14 (G): -1.118 ----- 0.009 2.094 ----- -0.484 RESID 15 (I): 2.955 0.372 1.601 0.487 0.558 -0.001 RESID 16 (I): 1.508 0.455 -0.905 0.132 1.067 0.419 RESID 17 (A): -1.930 0.199 0.055 0.383 0.537 0.853 RESID 18 (I): -2.191 0.590 -0.565 -0.970 0.063 0.009 RESID 19 (N): 4.016 0.059 -0.271 -0.856 -1.336 0.565 RESID 20 (E): -3.342 0.222 -0.215 -1.818 0.681 -0.107 RESID 21 (D): 3.278 -0.011 -0.523 0.086 -0.152 0.181 RESID 22 (V): -4.013 0.081 -1.861 -0.978 1.311 -0.544 RESID 23 (S): 2.478 0.059 ----- -3.427 1.605 -0.332 RESID 24 (P): ----- 0.307 -1.025 0.634 2.740 ----- RESID 25 (A): -1.481 0.219 -0.962 0.042 0.431 -0.222 RESID 26 (E): 0.967 -0.161 -0.270 -1.691 1.404 -0.613 RESID 27 (L): 4.038 -0.168 -1.152 0.412 0.709 -0.115 RESID 28 (T): 3.422 0.216 -0.673 -0.799 1.587 0.366 RESID 29 (W): -2.015 0.488 -0.326 -0.513 1.390 -0.142 RESID 30 (R): -2.896 0.193 -0.730 -0.313 -0.001 -1.543 RESID 31 (S): -3.242 0.716 1.121 -2.273 0.714 -0.589 RESID 32 (T): 1.432 -0.225 0.163 0.381 -0.562 0.229 RESID 33 (D): -2.422 0.054 0.033 0.128 0.635 -0.072 RESID 34 (G): 1.972 ----- -0.807 0.364 ----- 0.174 RESID 35 (D): -2.042 -0.050 -0.447 -0.390 -0.530 -0.291 RESID 36 (K): 6.532 0.371 1.231 0.013 0.917 0.017 RESID 37 (V): 2.481 0.078 1.060 -0.368 0.498 0.192 RESID 38 (H): -0.788 0.050 -1.302 1.173 0.739 0.034 RESID 39 (T): 4.556 -0.052 -0.375 -0.037 0.783 -0.175 RESID 40 (V): 1.641 -0.211 0.909 -0.060 -1.686 0.228 RESID 41 (V): 1.686 -0.532 2.405 3.480 0.464 0.207 RESID 42 (L): 1.100 -0.128 -1.764 1.074 -0.311 0.555 RESID 43 (S): -1.525 0.158 -0.891 -1.205 -2.171 -1.019 RESID 44 (T): -5.414 0.362 -2.229 -2.681 1.109 -0.148 RESID 45 (I): -3.673 0.010 -2.158 -3.618 0.758 -1.100 RESID 46 (D): -1.632 0.318 0.020 -1.673 2.682 0.389 RESID 47 (K): -0.227 0.242 -1.318 -0.694 2.252 0.189 RESID 48 (L): 1.771 0.081 -1.731 -1.231 2.457 0.565 RESID 49 (Q): -4.932 0.809 0.812 -0.814 1.114 -0.058 RESID 50 (A): -3.102 0.615 0.990 -0.336 2.069 0.941 RESID 51 (T): -0.819 0.309 ----- -1.589 -0.126 -0.515 RESID 52 (P): ----- 0.073 1.070 0.185 0.084 ----- RESID 53 (A): 3.136 -0.071 -1.241 0.368 -0.826 0.629 RESID 54 (S): -4.813 -0.107 0.487 -0.973 -0.169 -0.495 RESID 55 (S): 0.537 -0.052 0.138 0.249 0.306 0.135 RESID 56 (E): -1.287 0.053 1.017 -0.403 -0.187 0.076 RESID 57 (K): -0.791 -0.077 0.296 0.700 1.867 0.721 RESID 58 (M): -1.505 -0.203 -1.346 -0.488 2.465 0.492 RESID 59 (M): -0.536 0.565 0.484 -0.268 1.824 -0.869 RESID 60 (L): -4.034 0.541 0.606 -0.546 2.481 -0.506 RESID 61 (R): -1.227 -0.169 -0.802 0.221 -0.019 -0.351 RESID 62 (L): 1.083 -0.034 -0.515 0.068 -1.317 -0.037 RESID 63 (I): -0.266 0.426 -0.182 0.404 0.719 0.047 RESID 64 (G): 5.581 ----- -0.677 1.932 ----- 0.392 RESID 65 (K): -5.492 0.269 1.243 -1.211 1.379 0.408 RESID 66 (V): -0.460 -0.083 -1.059 0.821 -0.493 0.481 RESID 67 (D): 0.177 -0.009 0.849 0.191 1.304 -0.374 RESID 68 (E): 5.220 -0.214 1.359 1.433 1.792 0.646 RESID 69 (S): 1.662 -0.216 -0.298 1.875 0.082 0.719 RESID 70 (K): 0.814 0.080 -0.387 -1.163 -0.671 0.097 RESID 71 (K): 3.617 0.330 0.568 -0.334 1.786 -0.469 RESID 72 (R): 1.014 0.198 -0.674 -0.055 0.254 0.149 RESID 73 (K): 2.286 0.376 1.594 -0.492 0.313 0.196 RESID 74 (D): 3.193 -0.047 1.718 -2.834 -0.645 0.085 RESID 75 (N): 0.886 -0.125 1.789 1.633 -1.111 0.263 RESID 76 (E): -1.793 -0.093 0.303 0.343 -0.033 -0.232 RESID 77 (G): -0.550 ----- 0.211 -0.117 ----- -0.131 RESID 78 (N): 1.754 0.217 0.378 -1.115 -0.215 0.452 RESID 79 (E): 3.438 -0.249 0.294 1.119 -1.478 0.217 RESID 80 (V): -0.247 0.167 0.049 -1.266 0.710 -0.533 RESID 81 (V): 8.676 0.587 ----- -2.399 1.518 0.189 RESID 82 (P): ----- 0.069 0.255 -0.603 0.116 ----- RESID 83 (K): -2.042 0.267 ----- -1.494 0.139 0.009 RESID 84 (P): ----- -0.180 0.750 -0.138 -0.041 ----- RESID 85 (Q): -1.112 -0.336 0.276 0.457 -1.149 -0.166 RESID 86 (R): 2.405 0.347 0.375 -0.719 0.507 -0.003 RESID 87 (H): -0.701 0.063 -0.182 -0.548 2.318 -0.391 RESID 88 (M): 4.345 0.857 -0.337 0.092 1.193 0.440 RESID 89 (F): 0.270 -0.020 -0.490 0.052 2.143 -0.265 RESID 90 (S): -3.946 0.836 -0.967 -1.637 1.448 0.089 RESID 91 (F): -4.471 0.263 -1.091 -0.978 2.834 0.408 RESID 92 (N): -3.924 0.295 1.135 -0.577 0.854 0.294 RESID 93 (N): 2.062 0.088 0.168 -0.322 1.420 -0.653 RESID 94 (R): 4.766 -0.161 -0.637 0.219 0.061 0.310 RESID 95 (T): 1.953 -0.115 0.677 -0.316 -0.160 -0.194 RESID 96 (V): 0.310 -0.067 -0.398 -0.049 1.038 -0.073 RESID 97 (M): -0.805 1.324 -0.437 1.152 0.965 -1.229 RESID 98 (D): -1.059 -0.062 0.927 0.994 -0.821 0.690 RESID 99 (N): 2.192 -0.206 0.651 0.777 -1.084 0.550 RESID 100 (I): -0.367 -0.320 -0.802 -2.202 -1.382 -0.844 RESID 101 (K): 2.327 -0.254 -1.784 1.204 1.059 0.917 RESID 102 (M): -1.517 -0.116 0.875 -0.228 -0.719 0.469 RESID 103 (T): 0.941 -0.344 -0.528 0.521 -0.406 -0.729 RESID 104 (L): -1.106 0.001 -1.261 -0.674 1.381 -0.032 RESID 105 (Q): 1.689 -0.090 0.242 0.489 0.229 0.945 RESID 106 (Q): -0.345 -0.024 0.019 0.336 0.101 -0.540 RESID 107 (I): -0.273 -0.375 -0.508 1.223 1.137 0.404 RESID 108 (I): -3.797 2.312 0.914 0.802 1.667 0.338 RESID 109 (S): -1.454 0.323 -0.509 0.822 0.635 -0.453 RESID 110 (R): -0.554 -0.025 -0.065 0.027 -0.381 -0.694 RESID 111 (Y): -1.216 0.384 -0.021 0.450 -0.097 -0.877 RESID 112 (K): 2.512 0.201 -0.104 -0.012 0.549 0.597 RESID 113 (D): 0.245 0.153 -0.226 -0.607 0.083 -0.075 RESID 114 (A): 2.248 0.008 0.083 1.170 -0.539 0.255 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 109 Average Difference: -0.173 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 118 Average Difference: -0.116 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 109 Average Difference: 0.059 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 113 Average Difference: 0.137 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 108 Average Difference: -0.446 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 109 Average Difference: -0.004 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 113.633 -0.578 RESID 2 (S): HA 4.418 4.418 4.528 -0.110 RESID 2 (S): C 174.994 174.994 174.983 0.011 RESID 2 (S): CA 58.540 58.540 58.926 -0.386 RESID 2 (S): CB 63.748 63.748 64.183 -0.436 RESID 2 (S): H 8.061 8.061 8.235 -0.174 RESID 3 (H): N 119.062 119.062 118.767 0.295 RESID 3 (H): HA 4.735 4.735 4.450 0.285 RESID 3 (H): C 173.417 173.417 173.896 -0.479 RESID 3 (H): CA 55.304 55.304 56.504 -1.200 RESID 3 (H): CB 29.547 29.547 29.585 -0.038 RESID 3 (H): H 8.410 8.410 8.343 0.067 RESID 4 (S): N 113.520 113.520 112.081 1.439 RESID 4 (S): HA 5.516 5.516 4.958 0.558 RESID 4 (S): C 173.602 173.602 172.808 0.794 RESID 4 (S): CA 57.005 57.005 57.335 -0.330 RESID 4 (S): CB 65.989 65.989 66.602 -0.613 RESID 4 (S): H 7.817 7.817 7.557 0.260 RESID 5 (G): N 106.959 106.959 106.525 0.434 RESID 5 (G): C 171.058 171.058 172.080 -1.022 RESID 5 (G): CA 45.471 45.471 45.776 -0.305 RESID 5 (G): H 8.356 8.356 8.859 -0.503 RESID 6 (A): N 125.264 125.264 123.826 1.438 RESID 6 (A): HA 4.961 4.961 4.564 0.397 RESID 6 (A): C 176.831 176.831 175.889 0.942 RESID 6 (A): CA 52.745 52.745 51.721 1.024 RESID 6 (A): CB 19.380 19.380 20.232 -0.852 RESID 6 (A): H 8.641 8.641 8.536 0.105 RESID 7 (A): N 119.937 119.937 122.330 -2.393 RESID 7 (A): HA 4.655 4.655 4.354 0.301 RESID 7 (A): C 176.683 176.683 175.534 1.149 RESID 7 (A): CA 51.745 51.745 50.713 1.032 RESID 7 (A): CB 24.037 24.037 21.915 2.122 RESID 7 (A): H 8.370 8.370 7.749 0.621 RESID 8 (I): N 125.430 125.430 119.670 5.760 RESID 8 (I): HA 4.995 4.995 5.229 -0.234 RESID 8 (I): C 175.310 175.310 174.858 0.452 RESID 8 (I): CA 59.952 59.952 58.315 1.637 RESID 8 (I): CB 39.687 39.687 38.084 1.603 RESID 8 (I): H 9.349 9.349 8.410 0.939 RESID 9 (F): N 128.906 128.906 127.986 0.920 RESID 9 (F): HA 4.292 4.292 4.351 -0.059 RESID 9 (F): C 173.925 173.925 174.653 -0.728 RESID 9 (F): CA 56.271 56.271 55.282 0.989 RESID 9 (F): CB 39.567 39.567 39.880 -0.313 RESID 9 (F): H 8.450 8.450 8.660 -0.210 RESID 10 (E): N 126.509 126.509 127.592 -1.083 RESID 10 (E): HA 3.204 3.204 3.762 -0.558 RESID 10 (E): C 175.157 175.157 175.561 -0.404 RESID 10 (E): CA 56.779 56.779 56.917 -0.138 RESID 10 (E): CB 26.449 26.449 27.962 -1.513 RESID 10 (E): H 8.749 8.749 8.791 -0.042 RESID 11 (K): N 105.729 105.729 111.249 -5.520 RESID 11 (K): HA 3.403 3.403 3.876 -0.473 RESID 11 (K): C 175.543 175.543 175.512 0.031 RESID 11 (K): CA 58.554 58.554 58.029 0.525 RESID 11 (K): CB 30.177 30.177 31.369 -1.192 RESID 11 (K): H 7.931 7.931 8.402 -0.471 RESID 12 (V): N 123.753 123.753 120.959 2.794 RESID 12 (V): HA 4.417 4.417 4.295 0.122 RESID 12 (V): C 175.120 175.120 175.129 -0.009 RESID 12 (V): CA 61.772 61.772 61.194 0.578 RESID 12 (V): CB 34.281 34.281 34.531 -0.250 RESID 12 (V): H 7.901 7.901 7.273 0.628 RESID 13 (S): N 121.941 121.941 119.885 2.056 RESID 13 (S): HA 4.627 4.627 5.089 -0.462 RESID 13 (S): C 175.339 175.339 173.996 1.343 RESID 13 (S): CA 59.813 59.813 57.913 1.900 RESID 13 (S): CB 63.763 63.763 64.270 -0.507 RESID 13 (S): H 8.876 8.876 8.727 0.149 RESID 14 (G): N 113.199 113.199 112.532 0.667 RESID 14 (G): C 172.742 172.742 172.748 -0.006 RESID 14 (G): CA 46.520 46.520 44.444 2.076 RESID 14 (G): H 8.277 8.277 8.590 -0.313 RESID 15 (I): N 123.240 123.240 120.228 3.012 RESID 15 (I): HA 4.810 4.810 4.473 0.337 RESID 15 (I): C 175.370 175.370 173.720 1.650 RESID 15 (I): CA 59.320 59.320 58.831 0.489 RESID 15 (I): CB 41.606 41.606 40.941 0.665 RESID 15 (I): H 8.298 8.298 8.296 0.002 RESID 16 (I): N 127.865 127.865 126.481 1.384 RESID 16 (I): HA 5.000 5.000 4.604 0.396 RESID 16 (I): C 173.119 173.119 174.216 -1.097 RESID 16 (I): CA 59.755 59.755 59.697 0.058 RESID 16 (I): CB 41.868 41.868 40.908 0.960 RESID 16 (I): H 9.428 9.428 9.053 0.375 RESID 17 (A): N 127.742 127.742 129.890 -2.148 RESID 17 (A): HA 5.074 5.074 4.916 0.158 RESID 17 (A): C 176.203 176.203 176.107 0.096 RESID 17 (A): CA 51.391 51.391 51.073 0.318 RESID 17 (A): CB 22.190 22.190 21.674 0.516 RESID 17 (A): H 8.966 8.966 8.062 0.904 RESID 18 (I): N 122.269 122.269 124.363 -2.094 RESID 18 (I): HA 4.621 4.621 4.252 0.369 RESID 18 (I): C 174.306 174.306 175.606 -1.300 RESID 18 (I): CA 60.500 60.500 61.151 -0.651 RESID 18 (I): CB 39.147 39.147 39.379 -0.232 RESID 18 (I): H 8.672 8.672 8.505 0.167 RESID 19 (N): N 127.575 127.575 125.130 2.445 RESID 19 (N): HA 5.062 5.062 4.781 0.281 RESID 19 (N): C 174.730 174.730 174.794 -0.064 RESID 19 (N): CA 51.729 51.729 52.138 -0.409 RESID 19 (N): CB 39.496 39.496 39.713 -0.217 RESID 19 (N): H 9.350 9.350 8.865 0.485 RESID 20 (E): N 121.547 121.547 123.646 -2.099 RESID 20 (E): HA 4.677 4.677 4.133 0.544 RESID 20 (E): C 176.091 176.091 175.812 0.279 RESID 20 (E): CA 55.802 55.802 57.219 -1.417 RESID 20 (E): CB 30.672 30.672 29.755 0.918 RESID 20 (E): H 9.037 9.037 8.159 0.878 RESID 21 (D): N 121.086 121.086 116.468 4.618 RESID 21 (D): HA 4.629 4.629 4.553 0.076 RESID 21 (D): C 175.651 175.651 176.049 -0.398 RESID 21 (D): CA 55.499 55.499 54.549 0.950 RESID 21 (D): CB 40.550 40.550 40.810 -0.260 RESID 21 (D): H 8.706 8.706 8.169 0.537 RESID 22 (V): N 113.108 113.108 117.320 -4.212 RESID 22 (V): HA 4.316 4.316 4.344 -0.028 RESID 22 (V): C 173.407 173.407 174.665 -1.258 RESID 22 (V): CA 59.153 59.153 60.364 -1.211 RESID 22 (V): CB 34.029 34.029 33.078 0.952 RESID 22 (V): H 6.819 6.819 7.264 -0.445 RESID 23 (S): N 115.009 115.009 114.178 0.831 RESID 23 (S): HA 4.735 4.735 4.659 0.076 RESID 23 (S): CA 53.848 53.848 56.953 -3.105 RESID 23 (S): CB 64.810 64.810 63.435 1.375 RESID 23 (S): H 8.032 8.032 8.088 -0.056 RESID 24 (P): HA 4.784 4.784 4.378 0.406 RESID 24 (P): C 174.825 174.825 175.862 -1.037 RESID 24 (P): CA 62.848 62.848 62.172 0.675 RESID 24 (P): CB 34.801 34.801 32.411 2.390 RESID 25 (A): N 120.477 120.477 122.575 -2.098 RESID 25 (A): HA 4.515 4.515 4.320 0.195 RESID 25 (A): C 175.878 175.878 176.667 -0.789 RESID 25 (A): CA 52.608 52.608 52.269 0.339 RESID 25 (A): CB 20.454 20.454 20.070 0.384 RESID 25 (A): H 8.013 8.013 8.276 -0.263 RESID 26 (E): N 115.417 115.417 114.540 0.877 RESID 26 (E): HA 5.071 5.071 5.182 -0.111 RESID 26 (E): C 174.599 174.599 174.976 -0.377 RESID 26 (E): CA 53.987 53.987 55.611 -1.624 RESID 26 (E): CB 34.265 34.265 32.428 1.837 RESID 26 (E): H 7.821 7.821 7.929 -0.108 RESID 27 (L): N 124.622 124.622 121.547 3.075 RESID 27 (L): HA 5.038 5.038 5.359 -0.321 RESID 27 (L): C 174.704 174.704 175.825 -1.121 RESID 27 (L): CA 53.757 53.757 53.316 0.441 RESID 27 (L): CB 45.646 45.646 44.997 0.649 RESID 27 (L): H 8.863 8.863 8.911 -0.048 RESID 28 (T): N 121.755 121.755 118.822 2.933 RESID 28 (T): HA 5.152 5.152 4.965 0.187 RESID 28 (T): C 172.573 172.573 173.222 -0.649 RESID 28 (T): CA 61.452 61.452 62.275 -0.823 RESID 28 (T): CB 71.480 71.480 70.043 1.437 RESID 28 (T): H 9.276 9.276 8.922 0.354 RESID 29 (W): N 128.764 128.764 130.712 -1.948 RESID 29 (W): HA 5.448 5.448 4.984 0.464 RESID 29 (W): C 173.881 173.881 174.204 -0.323 RESID 29 (W): CA 55.790 55.790 56.328 -0.538 RESID 29 (W): CB 32.330 32.330 30.893 1.437 RESID 29 (W): H 9.383 9.383 9.588 -0.205 RESID 30 (R): N 126.417 126.417 129.481 -3.064 RESID 30 (R): HA 4.807 4.807 4.619 0.188 RESID 30 (R): C 174.712 174.712 175.512 -0.800 RESID 30 (R): CA 53.468 53.468 54.052 -0.584 RESID 30 (R): CB 33.818 33.818 33.638 0.180 RESID 30 (R): H 7.579 7.579 9.148 -1.569 RESID 31 (S): N 118.415 118.415 121.474 -3.059 RESID 31 (S): HA 4.480 4.480 3.713 0.767 RESID 31 (S): C 176.360 176.360 175.238 1.122 RESID 31 (S): CA 58.070 58.070 60.501 -2.431 RESID 31 (S): CB 64.272 64.272 63.487 0.785 RESID 31 (S): H 8.078 8.078 8.761 -0.683 RESID 32 (T): N 119.175 119.175 117.894 1.281 RESID 32 (T): HA 3.847 3.847 4.082 -0.235 RESID 32 (T): C 175.602 175.602 175.223 0.379 RESID 32 (T): CA 66.265 66.265 65.721 0.544 RESID 32 (T): CB 68.557 68.557 69.097 -0.539 RESID 32 (T): H 8.520 8.520 8.389 0.131 RESID 33 (D): N 117.286 117.286 119.299 -2.013 RESID 33 (D): HA 4.617 4.617 4.664 -0.047 RESID 33 (D): C 177.056 177.056 176.538 0.518 RESID 33 (D): CA 54.225 54.225 54.710 -0.485 RESID 33 (D): CB 40.878 40.878 41.173 -0.295 RESID 33 (D): H 8.223 8.223 8.298 -0.075 RESID 34 (G): N 109.197 109.197 107.957 1.240 RESID 34 (G): C 173.762 173.762 173.749 0.013 RESID 34 (G): CA 45.399 45.399 45.204 0.195 RESID 34 (G): H 7.914 7.914 7.931 -0.017 RESID 35 (D): N 118.081 118.081 118.858 -0.777 RESID 35 (D): HA 4.519 4.519 4.573 -0.054 RESID 35 (D): C 175.366 175.366 176.298 -0.932 RESID 35 (D): CA 54.860 54.860 54.934 -0.074 RESID 35 (D): CB 40.973 40.973 41.035 -0.062 RESID 35 (D): H 8.238 8.238 8.368 -0.130 RESID 36 (K): N 120.362 120.362 115.946 4.416 RESID 36 (K): HA 4.834 4.834 4.367 0.467 RESID 36 (K): C 174.568 174.568 173.670 0.898 RESID 36 (K): CA 55.536 55.536 55.404 0.132 RESID 36 (K): CB 35.779 35.779 34.804 0.974 RESID 36 (K): H 7.749 7.749 7.749 -0.000 RESID 37 (V): N 121.758 121.758 119.245 2.513 RESID 37 (V): HA 5.271 5.271 5.145 0.126 RESID 37 (V): C 175.209 175.209 174.163 1.046 RESID 37 (V): CA 60.263 60.263 60.592 -0.329 RESID 37 (V): CB 35.983 35.983 35.463 0.520 RESID 37 (V): H 8.526 8.526 8.348 0.178 RESID 38 (H): N 126.087 126.087 126.764 -0.677 RESID 38 (H): HA 5.021 5.021 4.939 0.082 RESID 38 (H): C 173.116 173.116 174.418 -1.302 RESID 38 (H): CA 55.808 55.808 54.685 1.123 RESID 38 (H): CB 32.983 32.983 32.238 0.745 RESID 38 (H): H 9.633 9.633 9.570 0.062 RESID 39 (T): N 124.455 124.455 120.794 3.661 RESID 39 (T): HA 5.155 5.155 5.189 -0.034 RESID 39 (T): C 173.102 173.102 173.791 -0.689 RESID 39 (T): CA 61.637 61.637 61.458 0.179 RESID 39 (T): CB 70.716 70.716 69.826 0.890 RESID 39 (T): H 8.415 8.415 8.617 -0.202 RESID 40 (V): N 126.066 126.066 123.712 2.354 RESID 40 (V): HA 3.953 3.953 4.174 -0.221 RESID 40 (V): C 174.693 174.693 173.828 0.865 RESID 40 (V): CA 60.348 60.348 60.428 -0.080 RESID 40 (V): CB 34.274 34.274 35.776 -1.502 RESID 40 (V): H 9.387 9.387 9.200 0.187 RESID 41 (V): N 129.775 129.775 127.971 1.804 RESID 41 (V): HA 3.988 3.988 4.503 -0.515 RESID 41 (V): C 179.424 179.424 176.612 2.812 RESID 41 (V): CA 63.744 63.744 61.042 2.702 RESID 41 (V): CB 30.951 30.951 30.778 0.173 RESID 41 (V): H 9.021 9.021 8.812 0.209 RESID 42 (L): N 129.645 129.645 127.931 1.714 RESID 42 (L): HA 3.973 3.973 4.089 -0.116 RESID 42 (L): C 176.259 176.259 177.983 -1.724 RESID 42 (L): CA 58.643 58.643 57.630 1.013 RESID 42 (L): CB 40.828 40.828 41.263 -0.435 RESID 42 (L): H 9.147 9.147 8.561 0.586 RESID 43 (S): N 110.158 110.158 111.991 -1.833 RESID 43 (S): HA 4.310 4.310 4.125 0.185 RESID 43 (S): C 175.263 175.263 176.550 -1.287 RESID 43 (S): CA 59.620 59.620 60.988 -1.368 RESID 43 (S): CB 61.543 61.543 63.584 -2.041 RESID 43 (S): H 7.006 7.006 8.205 -1.199 RESID 44 (T): N 110.206 110.206 117.367 -7.161 RESID 44 (T): HA 4.504 4.504 4.170 0.334 RESID 44 (T): C 173.489 173.489 175.807 -2.318 RESID 44 (T): CA 62.024 62.024 64.087 -2.063 RESID 44 (T): CB 69.805 69.805 68.582 1.223 RESID 44 (T): H 7.571 7.571 7.796 -0.225 RESID 45 (I): N 120.322 120.322 124.175 -3.853 RESID 45 (I): HA 4.267 4.267 4.136 0.131 RESID 45 (I): C 174.103 174.103 176.164 -2.061 RESID 45 (I): CA 57.970 57.970 61.591 -3.621 RESID 45 (I): CB 36.560 36.560 36.073 0.487 RESID 45 (I): H 6.975 6.975 7.983 -1.008 RESID 46 (D): N 126.492 126.492 127.245 -0.753 RESID 46 (D): HA 4.711 4.711 4.356 0.355 RESID 46 (D): C 175.431 175.431 175.597 -0.166 RESID 46 (D): CA 54.833 54.833 56.642 -1.809 RESID 46 (D): CB 44.535 44.535 41.767 2.768 RESID 46 (D): H 9.262 9.262 8.854 0.408 RESID 47 (K): N 112.726 112.726 112.813 -0.087 RESID 47 (K): HA 4.707 4.707 4.444 0.263 RESID 47 (K): C 172.673 172.673 173.752 -1.079 RESID 47 (K): CA 54.821 54.821 55.442 -0.621 RESID 47 (K): CB 36.609 36.609 34.386 2.223 RESID 47 (K): H 7.572 7.572 7.366 0.206 RESID 48 (L): N 124.840 124.840 122.682 2.158 RESID 48 (L): HA 5.051 5.051 4.924 0.127 RESID 48 (L): C 173.965 173.965 175.694 -1.729 RESID 48 (L): CA 53.020 53.020 54.324 -1.304 RESID 48 (L): CB 45.564 45.564 43.511 2.053 RESID 48 (L): H 9.013 9.013 8.512 0.501 RESID 49 (Q): N 121.648 121.648 126.408 -4.760 RESID 49 (Q): HA 5.518 5.518 4.729 0.789 RESID 49 (Q): C 174.700 174.700 173.863 0.837 RESID 49 (Q): CA 53.599 53.599 54.229 -0.630 RESID 49 (Q): CB 34.026 34.026 33.216 0.810 RESID 49 (Q): H 9.260 9.260 9.369 -0.109 RESID 50 (A): N 122.020 122.020 125.454 -3.434 RESID 50 (A): HA 5.747 5.747 4.885 0.862 RESID 50 (A): C 177.167 177.167 176.093 1.074 RESID 50 (A): CA 50.592 50.592 51.180 -0.588 RESID 50 (A): CB 24.363 24.363 21.889 2.474 RESID 50 (A): H 9.286 9.286 8.421 0.865 RESID 51 (T): N 114.222 114.222 116.189 -1.967 RESID 51 (T): HA 4.735 4.735 4.366 0.369 RESID 51 (T): CA 59.228 59.228 61.796 -2.568 RESID 51 (T): CB 67.954 67.954 68.579 -0.625 RESID 51 (T): H 8.340 8.340 8.813 -0.473 RESID 52 (P): HA 4.570 4.570 4.519 0.051 RESID 52 (P): C 178.621 178.621 177.956 0.665 RESID 52 (P): CA 62.428 62.428 62.633 -0.205 RESID 52 (P): CB 32.719 32.719 32.424 0.295 RESID 53 (A): N 126.566 126.566 123.783 2.783 RESID 53 (A): HA 4.055 4.055 4.028 0.027 RESID 53 (A): C 177.578 177.578 180.092 -2.514 RESID 53 (A): CA 54.820 54.820 55.217 -0.397 RESID 53 (A): CB 17.857 17.857 18.500 -0.642 RESID 53 (A): H 9.109 9.109 8.574 0.535 RESID 54 (S): N 107.184 107.184 111.231 -4.047 RESID 54 (S): HA 4.235 4.235 4.341 -0.106 RESID 54 (S): C 174.838 174.838 174.806 0.032 RESID 54 (S): CA 58.116 58.116 59.072 -0.956 RESID 54 (S): CB 63.021 63.021 63.251 -0.230 RESID 54 (S): H 7.595 7.595 8.134 -0.539 RESID 55 (S): N 117.098 117.098 117.028 0.070 RESID 55 (S): HA 4.484 4.484 4.458 0.026 RESID 55 (S): C 174.833 174.833 174.716 0.117 RESID 55 (S): CA 57.510 57.510 58.113 -0.603 RESID 55 (S): CB 64.121 64.121 63.661 0.460 RESID 55 (S): H 7.613 7.613 7.915 -0.302 RESID 56 (E): N 125.258 125.258 127.637 -2.379 RESID 56 (E): HA 4.129 4.129 4.129 0.000 RESID 56 (E): C 177.852 177.852 176.383 1.469 RESID 56 (E): CA 57.612 57.612 57.951 -0.339 RESID 56 (E): CB 29.424 29.424 29.864 -0.440 RESID 56 (E): H 8.849 8.849 8.847 0.002 RESID 57 (K): N 119.058 119.058 119.254 -0.196 RESID 57 (K): HA 4.299 4.299 4.565 -0.266 RESID 57 (K): C 175.699 175.699 175.480 0.219 RESID 57 (K): CA 55.645 55.645 54.184 1.461 RESID 57 (K): CB 33.270 33.270 32.462 0.808 RESID 57 (K): H 8.060 8.060 7.352 0.708 RESID 58 (M): N 123.967 123.967 123.092 0.875 RESID 58 (M): HA 4.345 4.345 4.680 -0.335 RESID 58 (M): C 174.213 174.213 174.933 -0.720 RESID 58 (M): CA 55.170 55.170 55.324 -0.154 RESID 58 (M): CB 35.330 35.330 31.602 3.728 RESID 58 (M): H 8.828 8.828 8.731 0.097 RESID 59 (M): N 120.929 120.929 121.970 -1.041 RESID 59 (M): HA 5.905 5.905 5.276 0.629 RESID 59 (M): C 174.521 174.521 174.190 0.331 RESID 59 (M): CA 55.038 55.038 55.318 -0.280 RESID 59 (M): CB 39.549 39.549 38.128 1.421 RESID 59 (M): H 8.528 8.528 9.362 -0.834 RESID 60 (L): N 117.623 117.623 119.551 -1.928 RESID 60 (L): HA 5.665 5.665 5.067 0.598 RESID 60 (L): C 175.763 175.763 175.124 0.639 RESID 60 (L): CA 53.185 53.185 53.888 -0.702 RESID 60 (L): CB 47.561 47.561 45.478 2.083 RESID 60 (L): H 9.052 9.052 9.485 -0.433 RESID 61 (R): N 120.407 120.407 121.208 -0.801 RESID 61 (R): HA 5.471 5.471 5.744 -0.273 RESID 61 (R): C 173.286 173.286 174.011 -0.725 RESID 61 (R): CA 54.931 54.931 54.942 -0.011 RESID 61 (R): CB 35.335 35.335 35.373 -0.038 RESID 61 (R): H 9.180 9.180 9.531 -0.351 RESID 62 (L): N 126.471 126.471 125.166 1.305 RESID 62 (L): HA 5.198 5.198 5.235 -0.037 RESID 62 (L): C 175.447 175.447 175.968 -0.521 RESID 62 (L): CA 54.408 54.408 54.334 0.074 RESID 62 (L): CB 43.433 43.433 44.959 -1.526 RESID 62 (L): H 9.203 9.203 9.358 -0.155 RESID 63 (I): N 123.282 123.282 123.487 -0.205 RESID 63 (I): HA 4.697 4.697 4.266 0.431 RESID 63 (I): C 176.525 176.525 176.671 -0.146 RESID 63 (I): CA 59.676 59.676 59.927 -0.251 RESID 63 (I): CB 38.705 38.705 38.073 0.632 RESID 63 (I): H 8.983 8.983 8.815 0.168 RESID 64 (G): N 115.647 115.647 110.513 5.134 RESID 64 (G): C 172.300 172.300 172.650 -0.350 RESID 64 (G): CA 45.662 45.662 43.710 1.952 RESID 64 (G): H 9.372 9.372 8.927 0.445 RESID 65 (K): N 119.107 119.107 120.211 -1.104 RESID 65 (K): HA 4.306 4.306 4.388 -0.082 RESID 65 (K): C 177.404 177.404 176.129 1.275 RESID 65 (K): CA 56.501 56.501 55.535 0.966 RESID 65 (K): CB 34.418 34.418 33.097 1.321 RESID 65 (K): H 8.289 8.289 8.309 -0.020 RESID 66 (V): N 122.231 122.231 125.332 -3.101 RESID 66 (V): HA 4.079 4.079 4.090 -0.011 RESID 66 (V): C 175.253 175.253 175.360 -0.107 RESID 66 (V): CA 62.136 62.136 62.184 -0.049 RESID 66 (V): CB 33.284 33.284 32.960 0.324 RESID 66 (V): H 8.607 8.607 8.290 0.317 RESID 67 (D): N 125.538 125.538 124.354 1.184 RESID 67 (D): HA 4.699 4.699 4.693 0.006 RESID 67 (D): C 176.601 176.601 175.016 1.585 RESID 67 (D): CA 53.058 53.058 53.824 -0.766 RESID 67 (D): CB 40.872 40.872 40.910 -0.038 RESID 67 (D): H 8.457 8.457 8.324 0.133 RESID 68 (E): N 124.433 124.433 116.700 7.733 RESID 68 (E): HA 4.124 4.124 3.966 0.158 RESID 68 (E): C 177.344 177.344 175.264 2.080 RESID 68 (E): CA 57.635 57.635 57.500 0.135 RESID 68 (E): CB 29.680 29.680 27.675 2.005 RESID 68 (E): H 8.712 8.712 8.442 0.270 RESID 69 (S): N 115.596 115.596 113.104 2.492 RESID 69 (S): HA 4.328 4.328 4.406 -0.078 RESID 69 (S): C 175.180 175.180 176.057 -0.877 RESID 69 (S): CA 60.146 60.146 59.200 0.946 RESID 69 (S): CB 63.383 63.383 63.429 -0.046 RESID 69 (S): H 8.467 8.467 8.092 0.375 RESID 70 (K): N 121.738 121.738 121.522 0.216 RESID 70 (K): HA 4.406 4.406 4.173 0.233 RESID 70 (K): C 176.165 176.165 176.039 0.126 RESID 70 (K): CA 55.410 55.410 56.912 -1.502 RESID 70 (K): CB 32.500 32.500 32.862 -0.362 RESID 70 (K): H 7.675 7.675 8.215 -0.540 RESID 71 (K): N 121.087 121.087 116.322 4.765 RESID 71 (K): HA 4.408 4.408 4.093 0.315 RESID 71 (K): C 176.134 176.134 175.450 0.684 RESID 71 (K): CA 56.605 56.605 56.849 -0.243 RESID 71 (K): CB 33.283 33.283 31.313 1.970 RESID 71 (K): H 7.739 7.739 8.258 -0.519 RESID 72 (R): N 122.147 122.147 121.823 0.324 RESID 72 (R): HA 4.584 4.584 4.667 -0.083 RESID 72 (R): C 175.217 175.217 175.827 -0.610 RESID 72 (R): CA 55.041 55.041 54.147 0.894 RESID 72 (R): CB 32.354 32.354 32.000 0.354 RESID 72 (R): H 8.402 8.402 8.920 -0.518 RESID 73 (K): N 121.242 121.242 125.955 -4.713 RESID 73 (K): HA 4.899 4.899 4.675 0.224 RESID 73 (K): C 176.966 176.966 175.858 1.108 RESID 73 (K): CA 55.365 55.365 56.595 -1.230 RESID 73 (K): CB 34.631 34.631 32.830 1.801 RESID 73 (K): H 8.386 8.386 8.689 -0.303 RESID 74 (D): N 122.007 122.007 121.348 0.659 RESID 74 (D): HA 4.651 4.651 4.613 0.038 RESID 74 (D): C 177.401 177.401 176.143 1.258 RESID 74 (D): CA 52.840 52.840 55.254 -2.414 RESID 74 (D): CB 41.008 41.008 41.753 -0.745 RESID 74 (D): H 8.559 8.559 8.644 -0.085 RESID 75 (N): N 116.263 116.263 115.907 0.356 RESID 75 (N): HA 4.535 4.535 4.691 -0.156 RESID 75 (N): C 175.944 175.944 175.638 0.306 RESID 75 (N): CA 54.877 54.877 53.440 1.437 RESID 75 (N): CB 38.110 38.110 38.165 -0.055 RESID 75 (N): H 8.414 8.414 8.513 -0.099 RESID 76 (E): N 118.940 118.940 122.325 -3.385 RESID 76 (E): HA 4.393 4.393 4.466 -0.073 RESID 76 (E): C 176.512 176.512 176.705 -0.193 RESID 76 (E): CA 56.166 56.166 55.984 0.182 RESID 76 (E): CB 30.010 30.010 27.841 2.169 RESID 76 (E): H 8.133 8.133 8.310 -0.177 RESID 77 (G): N 108.056 108.056 108.243 -0.187 RESID 77 (G): C 174.193 174.193 174.058 0.135 RESID 77 (G): CA 45.287 45.287 45.746 -0.459 RESID 77 (G): H 8.083 8.083 7.657 0.426 RESID 78 (N): N 119.896 119.896 118.522 1.374 RESID 78 (N): HA 4.742 4.742 4.660 0.082 RESID 78 (N): C 175.006 175.006 174.042 0.964 RESID 78 (N): CA 52.827 52.827 52.980 -0.153 RESID 78 (N): CB 38.996 38.996 39.317 -0.321 RESID 78 (N): H 8.537 8.537 8.067 0.470 RESID 79 (E): N 121.648 121.648 125.904 -4.256 RESID 79 (E): HA 4.471 4.471 4.453 0.018 RESID 79 (E): C 176.268 176.268 175.402 0.866 RESID 79 (E): CA 56.610 56.610 55.376 1.234 RESID 79 (E): CB 30.307 30.307 29.853 0.454 RESID 79 (E): H 8.674 8.674 8.636 0.038 RESID 80 (V): N 124.083 124.083 127.297 -3.214 RESID 80 (V): HA 4.248 4.248 4.354 -0.106 RESID 80 (V): C 175.537 175.537 175.001 0.536 RESID 80 (V): CA 61.465 61.465 60.763 0.702 RESID 80 (V): CB 33.553 33.553 34.733 -1.180 RESID 80 (V): H 8.554 8.554 8.422 0.132 RESID 81 (V): N 126.640 126.640 127.127 -0.487 RESID 81 (V): HA 4.427 4.427 4.288 0.139 RESID 81 (V): CA 59.605 59.605 59.166 0.439 RESID 81 (V): CB 32.876 32.876 31.428 1.448 RESID 81 (V): H 8.390 8.390 8.530 -0.140 RESID 82 (P): HA 4.427 4.427 4.277 0.150 RESID 82 (P): C 176.034 176.034 176.589 -0.555 RESID 82 (P): CA 62.710 62.710 62.895 -0.185 RESID 82 (P): CB 32.352 32.352 32.135 0.217 RESID 83 (K): N 121.719 121.719 120.686 1.033 RESID 83 (K): HA 4.548 4.548 4.120 0.428 RESID 83 (K): CA 53.856 53.856 56.110 -2.254 RESID 83 (K): CB 32.330 32.330 31.470 0.860 RESID 83 (K): H 8.308 8.308 8.259 0.049 RESID 84 (P): HA 4.296 4.296 4.489 -0.193 RESID 84 (P): C 176.773 176.773 176.981 -0.208 RESID 84 (P): CA 62.556 62.556 62.596 -0.040 RESID 84 (P): CB 32.618 32.618 32.090 0.528 RESID 85 (Q): N 121.395 121.395 119.314 2.081 RESID 85 (Q): HA 4.141 4.141 4.014 0.127 RESID 85 (Q): C 174.940 174.940 174.840 0.100 RESID 85 (Q): CA 56.062 56.062 57.248 -1.186 RESID 85 (Q): CB 29.730 29.730 29.276 0.455 RESID 85 (Q): H 8.464 8.464 8.407 0.057 RESID 86 (R): N 121.035 121.035 118.991 2.044 RESID 86 (R): HA 5.127 5.127 4.772 0.355 RESID 86 (R): C 175.052 175.052 175.087 -0.035 RESID 86 (R): CA 54.534 54.534 54.954 -0.420 RESID 86 (R): CB 33.333 33.333 34.146 -0.813 RESID 86 (R): H 8.248 8.248 8.316 -0.068 RESID 87 (H): N 120.780 120.780 121.349 -0.569 RESID 87 (H): HA 4.682 4.682 4.652 0.030 RESID 87 (H): C 173.558 173.558 173.582 -0.024 RESID 87 (H): CA 54.192 54.192 54.668 -0.476 RESID 87 (H): CB 33.054 33.054 30.883 2.171 RESID 87 (H): H 8.659 8.659 9.079 -0.420 RESID 88 (M): N 126.780 126.780 124.170 2.610 RESID 88 (M): HA 5.283 5.283 4.955 0.328 RESID 88 (M): C 173.297 173.297 173.503 -0.206 RESID 88 (M): CA 54.835 54.835 54.462 0.373 RESID 88 (M): CB 35.794 35.794 34.842 0.952 RESID 88 (M): H 8.710 8.710 8.291 0.419 RESID 89 (F): N 122.543 122.543 124.079 -1.536 RESID 89 (F): HA 5.195 5.195 5.368 -0.173 RESID 89 (F): C 174.410 174.410 175.102 -0.692 RESID 89 (F): CA 56.379 56.379 55.079 1.300 RESID 89 (F): CB 44.189 44.189 40.708 3.481 RESID 89 (F): H 8.969 8.969 9.663 -0.694 RESID 90 (S): N 116.192 116.192 120.055 -3.863 RESID 90 (S): HA 5.696 5.696 4.803 0.893 RESID 90 (S): C 173.030 173.030 173.962 -0.932 RESID 90 (S): CA 56.771 56.771 58.440 -1.669 RESID 90 (S): CB 64.961 64.961 63.507 1.454 RESID 90 (S): H 8.657 8.657 8.540 0.117 RESID 91 (F): N 120.710 120.710 125.082 -4.372 RESID 91 (F): HA 4.887 4.887 4.666 0.221 RESID 91 (F): C 174.442 174.442 176.635 -2.193 RESID 91 (F): CA 57.425 57.425 57.840 -0.415 RESID 91 (F): CB 43.392 43.392 40.420 2.972 RESID 91 (F): H 9.001 9.001 8.524 0.477 RESID 92 (N): N 115.967 115.967 123.690 -7.723 RESID 92 (N): HA 5.107 5.107 4.840 0.267 RESID 92 (N): C 174.835 174.835 174.224 0.611 RESID 92 (N): CA 52.251 52.251 53.248 -0.997 RESID 92 (N): CB 39.889 39.889 38.011 1.878 RESID 92 (N): H 9.093 9.093 8.925 0.168 RESID 93 (N): N 118.401 118.401 117.235 1.166 RESID 93 (N): HA 4.922 4.922 4.759 0.163 RESID 93 (N): C 174.524 174.524 174.688 -0.164 RESID 93 (N): CA 53.013 53.013 53.621 -0.608 RESID 93 (N): CB 41.761 41.761 39.832 1.929 RESID 93 (N): H 7.252 7.252 7.539 -0.287 RESID 94 (R): N 129.175 129.175 124.103 5.072 RESID 94 (R): HA 3.865 3.865 4.008 -0.143 RESID 94 (R): C 176.797 176.797 177.383 -0.586 RESID 94 (R): CA 59.483 59.483 59.559 -0.076 RESID 94 (R): CB 30.129 30.129 30.126 0.003 RESID 94 (R): H 9.309 9.309 8.924 0.385 RESID 95 (T): N 115.594 115.594 114.506 1.088 RESID 95 (T): HA 4.021 4.021 4.103 -0.082 RESID 95 (T): C 176.735 176.735 176.205 0.530 RESID 95 (T): CA 66.430 66.430 66.874 -0.444 RESID 95 (T): CB 68.357 68.357 68.533 -0.176 RESID 95 (T): H 7.973 7.973 8.164 -0.191 RESID 96 (V): N 121.833 121.833 121.734 0.099 RESID 96 (V): HA 3.783 3.783 3.705 0.078 RESID 96 (V): C 177.561 177.561 177.860 -0.299 RESID 96 (V): CA 66.125 66.125 66.460 -0.335 RESID 96 (V): CB 32.201 32.201 31.070 1.131 RESID 96 (V): H 7.565 7.565 7.659 -0.094 RESID 97 (M): N 117.429 117.429 117.565 -0.136 RESID 97 (M): HA 4.551 4.551 3.316 1.235 RESID 97 (M): C 177.257 177.257 177.687 -0.430 RESID 97 (M): CA 59.753 59.753 58.599 1.154 RESID 97 (M): CB 32.515 32.515 31.467 1.048 RESID 97 (M): H 7.336 7.336 8.199 -0.863 RESID 98 (D): N 118.159 118.159 120.094 -1.935 RESID 98 (D): HA 4.315 4.315 4.414 -0.099 RESID 98 (D): C 178.771 178.771 179.033 -0.262 RESID 98 (D): CA 57.604 57.604 57.072 0.532 RESID 98 (D): CB 39.664 39.664 40.119 -0.455 RESID 98 (D): H 8.712 8.712 8.219 0.493 RESID 99 (N): N 120.354 120.354 117.929 2.425 RESID 99 (N): HA 4.480 4.480 4.584 -0.104 RESID 99 (N): C 178.232 178.232 177.407 0.825 RESID 99 (N): CA 56.300 56.300 55.611 0.688 RESID 99 (N): CB 38.448 38.448 39.351 -0.903 RESID 99 (N): H 8.084 8.084 7.997 0.087 RESID 100 (I): N 120.990 120.990 121.143 -0.153 RESID 100 (I): HA 3.637 3.637 4.055 -0.418 RESID 100 (I): C 177.463 177.463 177.660 -0.197 RESID 100 (I): CA 62.773 62.773 63.654 -0.881 RESID 100 (I): CB 35.467 35.467 38.114 -2.647 RESID 100 (I): H 8.017 8.017 8.240 -0.223 RESID 101 (K): N 120.814 120.814 119.914 0.900 RESID 101 (K): HA 3.635 3.635 3.866 -0.231 RESID 101 (K): C 177.365 177.365 178.865 -1.500 RESID 101 (K): CA 60.636 60.636 59.610 1.026 RESID 101 (K): CB 32.991 32.991 31.843 1.148 RESID 101 (K): H 8.944 8.944 8.364 0.580 RESID 102 (M): N 116.514 116.514 116.193 0.321 RESID 102 (M): HA 4.209 4.209 4.402 -0.193 RESID 102 (M): C 178.925 178.925 177.513 1.412 RESID 102 (M): CA 58.720 58.720 58.734 -0.014 RESID 102 (M): CB 32.299 32.299 32.244 0.055 RESID 102 (M): H 8.123 8.123 7.642 0.481 RESID 103 (T): N 118.583 118.583 118.901 -0.318 RESID 103 (T): HA 3.882 3.882 4.021 -0.139 RESID 103 (T): C 176.474 176.474 176.874 -0.400 RESID 103 (T): CA 66.489 66.489 66.120 0.369 RESID 103 (T): CB 67.864 67.864 68.208 -0.344 RESID 103 (T): H 7.768 7.768 7.590 0.178 RESID 104 (L): N 119.575 119.575 121.302 -1.727 RESID 104 (L): HA 3.882 3.882 3.867 0.015 RESID 104 (L): C 177.935 177.935 179.282 -1.347 RESID 104 (L): CA 57.976 57.976 58.545 -0.569 RESID 104 (L): CB 42.322 42.322 40.907 1.415 RESID 104 (L): H 8.537 8.537 8.100 0.437 RESID 105 (Q): N 119.463 119.463 117.848 1.615 RESID 105 (Q): HA 3.709 3.709 3.806 -0.097 RESID 105 (Q): C 178.507 178.507 178.732 -0.225 RESID 105 (Q): CA 59.740 59.740 59.185 0.555 RESID 105 (Q): CB 28.639 28.639 28.333 0.306 RESID 105 (Q): H 8.736 8.736 7.741 0.995 RESID 106 (Q): N 118.984 118.984 117.908 1.076 RESID 106 (Q): HA 3.976 3.976 3.998 -0.022 RESID 106 (Q): C 178.454 178.454 178.133 0.321 RESID 106 (Q): CA 59.018 59.018 58.951 0.067 RESID 106 (Q): CB 28.452 28.452 28.832 -0.380 RESID 106 (Q): H 7.689 7.689 8.236 -0.547 RESID 107 (I): N 119.928 119.928 117.745 2.183 RESID 107 (I): HA 3.463 3.463 3.910 -0.447 RESID 107 (I): C 177.492 177.492 177.953 -0.461 RESID 107 (I): CA 65.442 65.442 63.990 1.452 RESID 107 (I): CB 39.495 39.495 38.568 0.927 RESID 107 (I): H 7.910 7.910 7.517 0.393 RESID 108 (I): N 117.958 117.958 121.528 -3.570 RESID 108 (I): HA 3.759 3.759 1.424 2.335 RESID 108 (I): C 178.625 178.625 177.839 0.786 RESID 108 (I): CA 65.579 65.579 64.618 0.961 RESID 108 (I): CB 38.252 38.252 36.488 1.764 RESID 108 (I): H 8.767 8.767 8.571 0.196 RESID 109 (S): N 113.450 113.450 114.644 -1.194 RESID 109 (S): HA 4.271 4.271 3.942 0.329 RESID 109 (S): C 175.966 175.966 176.812 -0.846 RESID 109 (S): CA 62.205 62.205 61.701 0.504 RESID 109 (S): CB 63.094 63.094 62.311 0.783 RESID 109 (S): H 7.797 7.797 8.196 -0.399 RESID 110 (R): N 120.739 120.739 121.535 -0.796 RESID 110 (R): HA 4.119 4.119 4.145 -0.026 RESID 110 (R): C 179.056 179.056 179.287 -0.231 RESID 110 (R): CA 58.820 58.820 59.041 -0.221 RESID 110 (R): CB 29.799 29.799 30.410 -0.611 RESID 110 (R): H 7.450 7.450 8.058 -0.608 RESID 111 (Y): N 117.972 117.972 119.097 -1.125 RESID 111 (Y): HA 4.706 4.706 4.297 0.409 RESID 111 (Y): C 177.853 177.853 177.955 -0.102 RESID 111 (Y): CA 58.613 58.613 58.361 0.252 RESID 111 (Y): CB 37.308 37.308 37.549 -0.241 RESID 111 (Y): H 7.558 7.558 8.427 -0.869 RESID 112 (K): N 120.615 120.615 117.916 2.699 RESID 112 (K): HA 4.381 4.381 4.179 0.202 RESID 112 (K): C 177.893 177.893 178.039 -0.146 RESID 112 (K): CA 57.589 57.589 57.682 -0.093 RESID 112 (K): CB 32.603 32.603 32.097 0.506 RESID 112 (K): H 8.080 8.080 7.516 0.564 RESID 113 (D): N 120.325 120.325 119.993 0.332 RESID 113 (D): HA 4.644 4.644 4.467 0.177 RESID 113 (D): C 176.950 176.950 177.123 -0.173 RESID 113 (D): CA 55.263 55.263 56.214 -0.951 RESID 113 (D): CB 40.891 40.891 40.884 0.007 RESID 113 (D): H 8.191 8.191 8.430 -0.239 RESID 114 (A): N 122.906 122.906 120.543 2.363 RESID 114 (A): HA 4.348 4.348 4.359 -0.011 RESID 114 (A): C 178.055 178.055 177.827 0.228 RESID 114 (A): CA 53.174 53.174 52.612 0.562 RESID 114 (A): CB 19.100 19.100 19.928 -0.828 RESID 114 (A): H 7.900 7.900 7.655 0.245 N HA C CA CB H RESID 3 (H): 0.295 0.285 -0.479 -1.200 -0.038 0.067 RESID 4 (S): 1.439 0.558 0.794 -0.330 -0.613 0.260 RESID 5 (G): 0.434 ----- -1.022 -0.305 ----- -0.503 RESID 6 (A): 1.438 0.397 0.942 1.024 -0.852 0.105 RESID 7 (A): -2.393 0.301 1.149 1.032 2.122 0.621 RESID 8 (I): 5.760 -0.234 0.452 1.637 1.603 0.939 RESID 9 (F): 0.920 -0.059 -0.728 0.989 -0.313 -0.210 RESID 10 (E): -1.083 -0.558 -0.404 -0.138 -1.513 -0.042 RESID 11 (K): -5.520 -0.473 0.031 0.525 -1.192 -0.471 RESID 12 (V): 2.794 0.122 -0.009 0.578 -0.250 0.628 RESID 13 (S): 2.056 -0.462 1.343 1.900 -0.507 0.149 RESID 14 (G): 0.667 ----- -0.006 2.076 ----- -0.313 RESID 15 (I): 3.012 0.337 1.650 0.489 0.665 0.002 RESID 16 (I): 1.384 0.396 -1.097 0.058 0.960 0.375 RESID 17 (A): -2.148 0.158 0.096 0.318 0.516 0.904 RESID 18 (I): -2.094 0.369 -1.300 -0.651 -0.232 0.167 RESID 19 (N): 2.445 0.281 -0.064 -0.409 -0.217 0.485 RESID 20 (E): -2.099 0.544 0.279 -1.417 0.918 0.878 RESID 21 (D): 4.618 0.076 -0.398 0.950 -0.260 0.537 RESID 22 (V): -4.212 -0.028 -1.258 -1.211 0.952 -0.445 RESID 23 (S): 0.831 0.076 ----- -3.105 1.375 -0.056 RESID 24 (P): ----- 0.406 -1.037 0.675 2.390 ----- RESID 25 (A): -2.098 0.195 -0.789 0.339 0.384 -0.263 RESID 26 (E): 0.877 -0.111 -0.377 -1.624 1.837 -0.108 RESID 27 (L): 3.075 -0.321 -1.121 0.441 0.649 -0.048 RESID 28 (T): 2.933 0.187 -0.649 -0.823 1.437 0.354 RESID 29 (W): -1.948 0.464 -0.323 -0.538 1.437 -0.205 RESID 30 (R): -3.064 0.188 -0.800 -0.584 0.180 -1.569 RESID 31 (S): -3.059 0.767 1.122 -2.431 0.785 -0.683 RESID 32 (T): 1.281 -0.235 0.379 0.544 -0.539 0.131 RESID 33 (D): -2.013 -0.047 0.518 -0.485 -0.295 -0.075 RESID 34 (G): 1.240 ----- 0.013 0.195 ----- -0.017 RESID 35 (D): -0.777 -0.054 -0.932 -0.074 -0.062 -0.130 RESID 36 (K): 4.416 0.467 0.898 0.132 0.974 -0.000 RESID 37 (V): 2.513 0.126 1.046 -0.329 0.520 0.178 RESID 38 (H): -0.677 0.082 -1.302 1.123 0.745 0.062 RESID 39 (T): 3.661 -0.034 -0.689 0.179 0.890 -0.202 RESID 40 (V): 2.354 -0.221 0.865 -0.080 -1.502 0.187 RESID 41 (V): 1.804 -0.515 2.812 2.702 0.173 0.209 RESID 42 (L): 1.714 -0.116 -1.724 1.013 -0.435 0.586 RESID 43 (S): -1.833 0.185 -1.287 -1.368 -2.041 -1.199 RESID 44 (T): -7.161 0.334 -2.318 -2.063 1.223 -0.225 RESID 45 (I): -3.853 0.131 -2.061 -3.621 0.487 -1.008 RESID 46 (D): -0.753 0.355 -0.166 -1.809 2.768 0.408 RESID 47 (K): -0.087 0.263 -1.079 -0.621 2.223 0.206 RESID 48 (L): 2.158 0.127 -1.729 -1.304 2.053 0.501 RESID 49 (Q): -4.760 0.789 0.837 -0.630 0.810 -0.109 RESID 50 (A): -3.434 0.862 1.074 -0.588 2.474 0.865 RESID 51 (T): -1.967 0.369 ----- -2.568 -0.625 -0.473 RESID 52 (P): ----- 0.051 0.665 -0.205 0.295 ----- RESID 53 (A): 2.783 0.027 -2.514 -0.397 -0.642 0.535 RESID 54 (S): -4.047 -0.106 0.032 -0.956 -0.230 -0.539 RESID 55 (S): 0.070 0.026 0.117 -0.603 0.460 -0.302 RESID 56 (E): -2.379 0.000 1.469 -0.339 -0.440 0.002 RESID 57 (K): -0.196 -0.266 0.219 1.461 0.808 0.708 RESID 58 (M): 0.875 -0.335 -0.720 -0.154 3.728 0.097 RESID 59 (M): -1.041 0.629 0.331 -0.280 1.421 -0.834 RESID 60 (L): -1.928 0.598 0.639 -0.702 2.083 -0.433 RESID 61 (R): -0.801 -0.273 -0.725 -0.011 -0.038 -0.351 RESID 62 (L): 1.305 -0.037 -0.521 0.074 -1.526 -0.155 RESID 63 (I): -0.205 0.431 -0.146 -0.251 0.632 0.168 RESID 64 (G): 5.134 ----- -0.350 1.952 ----- 0.445 RESID 65 (K): -1.104 -0.082 1.275 0.966 1.321 -0.020 RESID 66 (V): -3.101 -0.011 -0.107 -0.049 0.324 0.317 RESID 67 (D): 1.184 0.006 1.585 -0.766 -0.038 0.133 RESID 68 (E): 7.733 0.158 2.080 0.135 2.005 0.270 RESID 69 (S): 2.492 -0.078 -0.877 0.946 -0.046 0.375 RESID 70 (K): 0.216 0.233 0.126 -1.502 -0.362 -0.540 RESID 71 (K): 4.765 0.315 0.684 -0.243 1.970 -0.519 RESID 72 (R): 0.324 -0.083 -0.610 0.894 0.354 -0.518 RESID 73 (K): -4.713 0.224 1.108 -1.230 1.801 -0.303 RESID 74 (D): 0.659 0.038 1.258 -2.414 -0.745 -0.085 RESID 75 (N): 0.356 -0.156 0.306 1.437 -0.055 -0.099 RESID 76 (E): -3.385 -0.073 -0.193 0.182 2.169 -0.177 RESID 77 (G): -0.187 ----- 0.135 -0.459 ----- 0.426 RESID 78 (N): 1.374 0.082 0.964 -0.153 -0.321 0.470 RESID 79 (E): -4.256 0.018 0.866 1.234 0.454 0.038 RESID 80 (V): -3.214 -0.106 0.536 0.702 -1.180 0.132 RESID 81 (V): -0.487 0.139 ----- 0.439 1.448 -0.140 RESID 82 (P): ----- 0.150 -0.555 -0.185 0.217 ----- RESID 83 (K): 1.033 0.428 ----- -2.254 0.860 0.049 RESID 84 (P): ----- -0.193 -0.208 -0.040 0.528 ----- RESID 85 (Q): 2.081 0.127 0.100 -1.186 0.455 0.057 RESID 86 (R): 2.044 0.355 -0.035 -0.420 -0.813 -0.068 RESID 87 (H): -0.569 0.030 -0.024 -0.476 2.171 -0.420 RESID 88 (M): 2.610 0.328 -0.206 0.373 0.952 0.419 RESID 89 (F): -1.536 -0.173 -0.692 1.300 3.481 -0.694 RESID 90 (S): -3.863 0.893 -0.932 -1.669 1.454 0.117 RESID 91 (F): -4.372 0.221 -2.193 -0.415 2.972 0.477 RESID 92 (N): -7.723 0.267 0.611 -0.997 1.878 0.168 RESID 93 (N): 1.166 0.163 -0.164 -0.608 1.929 -0.287 RESID 94 (R): 5.072 -0.143 -0.586 -0.076 0.003 0.385 RESID 95 (T): 1.088 -0.082 0.530 -0.444 -0.176 -0.191 RESID 96 (V): 0.099 0.078 -0.299 -0.335 1.131 -0.094 RESID 97 (M): -0.136 1.235 -0.430 1.154 1.048 -0.863 RESID 98 (D): -1.935 -0.099 -0.262 0.532 -0.455 0.493 RESID 99 (N): 2.425 -0.104 0.825 0.688 -0.903 0.087 RESID 100 (I): -0.153 -0.418 -0.197 -0.881 -2.647 -0.223 RESID 101 (K): 0.900 -0.231 -1.500 1.026 1.148 0.580 RESID 102 (M): 0.321 -0.193 1.412 -0.014 0.055 0.481 RESID 103 (T): -0.318 -0.139 -0.400 0.369 -0.344 0.178 RESID 104 (L): -1.727 0.015 -1.347 -0.569 1.415 0.437 RESID 105 (Q): 1.615 -0.097 -0.225 0.555 0.306 0.995 RESID 106 (Q): 1.076 -0.022 0.321 0.067 -0.380 -0.547 RESID 107 (I): 2.183 -0.447 -0.461 1.452 0.927 0.393 RESID 108 (I): -3.570 2.335 0.786 0.961 1.764 0.196 RESID 109 (S): -1.194 0.329 -0.846 0.504 0.783 -0.399 RESID 110 (R): -0.796 -0.026 -0.231 -0.221 -0.611 -0.608 RESID 111 (Y): -1.125 0.409 -0.102 0.252 -0.241 -0.869 RESID 112 (K): 2.699 0.202 -0.146 -0.093 0.506 0.564 RESID 113 (D): 0.332 0.177 -0.173 -0.951 0.007 -0.239 RESID 114 (A): 2.363 -0.011 0.228 0.562 -0.828 0.245 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 109 Average Difference: 0.029 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 118 Average Difference: -0.112 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 109 Average Difference: 0.079 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 113 Average Difference: 0.125 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 108 Average Difference: -0.517 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 109 Average Difference: -0.011 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 117.141 -4.086 RESID 2 (S): HA 4.418 4.418 4.235 0.183 RESID 2 (S): C 174.994 174.994 175.075 -0.081 RESID 2 (S): CA 58.540 58.540 60.466 -1.926 RESID 2 (S): CB 63.748 63.748 63.444 0.304 RESID 2 (S): H 8.061 8.061 8.576 -0.515 RESID 3 (H): N 119.062 119.062 117.024 2.038 RESID 3 (H): HA 4.735 4.735 4.525 0.210 RESID 3 (H): C 173.417 173.417 174.148 -0.731 RESID 3 (H): CA 55.304 55.304 55.621 -0.317 RESID 3 (H): CB 29.547 29.547 29.366 0.181 RESID 3 (H): H 8.410 8.410 8.309 0.101 RESID 4 (S): N 113.520 113.520 112.740 0.780 RESID 4 (S): HA 5.516 5.516 5.017 0.499 RESID 4 (S): C 173.602 173.602 173.034 0.568 RESID 4 (S): CA 57.005 57.005 57.332 -0.327 RESID 4 (S): CB 65.989 65.989 66.772 -0.784 RESID 4 (S): H 7.817 7.817 7.359 0.458 RESID 5 (G): N 106.959 106.959 106.061 0.898 RESID 5 (G): C 171.058 171.058 172.104 -1.046 RESID 5 (G): CA 45.471 45.471 45.853 -0.382 RESID 5 (G): H 8.356 8.356 8.851 -0.495 RESID 6 (A): N 125.264 125.264 124.454 0.810 RESID 6 (A): HA 4.961 4.961 4.627 0.334 RESID 6 (A): C 176.831 176.831 175.406 1.425 RESID 6 (A): CA 52.745 52.745 51.678 1.067 RESID 6 (A): CB 19.380 19.380 20.218 -0.838 RESID 6 (A): H 8.641 8.641 8.589 0.052 RESID 7 (A): N 119.937 119.937 122.720 -2.783 RESID 7 (A): HA 4.655 4.655 4.584 0.071 RESID 7 (A): C 176.683 176.683 175.422 1.261 RESID 7 (A): CA 51.745 51.745 50.527 1.218 RESID 7 (A): CB 24.037 24.037 22.009 2.028 RESID 7 (A): H 8.370 8.370 8.541 -0.171 RESID 8 (I): N 125.430 125.430 119.318 6.112 RESID 8 (I): HA 4.995 4.995 5.251 -0.256 RESID 8 (I): C 175.310 175.310 175.045 0.265 RESID 8 (I): CA 59.952 59.952 58.396 1.556 RESID 8 (I): CB 39.687 39.687 38.382 1.305 RESID 8 (I): H 9.349 9.349 8.427 0.922 RESID 9 (F): N 128.906 128.906 127.510 1.396 RESID 9 (F): HA 4.292 4.292 4.518 -0.226 RESID 9 (F): C 173.925 173.925 174.523 -0.598 RESID 9 (F): CA 56.271 56.271 55.343 0.928 RESID 9 (F): CB 39.567 39.567 40.011 -0.444 RESID 9 (F): H 8.450 8.450 8.807 -0.357 RESID 10 (E): N 126.509 126.509 127.610 -1.101 RESID 10 (E): HA 3.204 3.204 3.753 -0.549 RESID 10 (E): C 175.157 175.157 175.707 -0.550 RESID 10 (E): CA 56.779 56.779 56.813 -0.034 RESID 10 (E): CB 26.449 26.449 28.241 -1.792 RESID 10 (E): H 8.749 8.749 8.741 0.008 RESID 11 (K): N 105.729 105.729 112.970 -7.241 RESID 11 (K): HA 3.403 3.403 3.913 -0.510 RESID 11 (K): C 175.543 175.543 175.306 0.237 RESID 11 (K): CA 58.554 58.554 58.009 0.545 RESID 11 (K): CB 30.177 30.177 32.270 -2.092 RESID 11 (K): H 7.931 7.931 8.359 -0.428 RESID 12 (V): N 123.753 123.753 120.273 3.480 RESID 12 (V): HA 4.417 4.417 4.317 0.100 RESID 12 (V): C 175.120 175.120 175.168 -0.048 RESID 12 (V): CA 61.772 61.772 61.373 0.399 RESID 12 (V): CB 34.281 34.281 34.748 -0.467 RESID 12 (V): H 7.901 7.901 7.265 0.636 RESID 13 (S): N 121.941 121.941 121.009 0.932 RESID 13 (S): HA 4.627 4.627 4.925 -0.298 RESID 13 (S): C 175.339 175.339 174.123 1.216 RESID 13 (S): CA 59.813 59.813 58.483 1.330 RESID 13 (S): CB 63.763 63.763 63.659 0.104 RESID 13 (S): H 8.876 8.876 8.784 0.092 RESID 14 (G): N 113.199 113.199 112.948 0.251 RESID 14 (G): C 172.742 172.742 172.076 0.666 RESID 14 (G): CA 46.520 46.520 43.922 2.598 RESID 14 (G): H 8.277 8.277 9.254 -0.977 RESID 15 (I): N 123.240 123.240 119.436 3.804 RESID 15 (I): HA 4.810 4.810 4.461 0.349 RESID 15 (I): C 175.370 175.370 174.096 1.274 RESID 15 (I): CA 59.320 59.320 58.622 0.698 RESID 15 (I): CB 41.606 41.606 39.092 2.514 RESID 15 (I): H 8.298 8.298 8.707 -0.409 RESID 16 (I): N 127.865 127.865 126.924 0.941 RESID 16 (I): HA 5.000 5.000 4.521 0.479 RESID 16 (I): C 173.119 173.119 174.156 -1.037 RESID 16 (I): CA 59.755 59.755 59.820 -0.065 RESID 16 (I): CB 41.868 41.868 40.815 1.053 RESID 16 (I): H 9.428 9.428 9.013 0.415 RESID 17 (A): N 127.742 127.742 129.870 -2.128 RESID 17 (A): HA 5.074 5.074 4.904 0.170 RESID 17 (A): C 176.203 176.203 176.117 0.086 RESID 17 (A): CA 51.391 51.391 51.071 0.320 RESID 17 (A): CB 22.190 22.190 21.622 0.568 RESID 17 (A): H 8.966 8.966 7.970 0.996 RESID 18 (I): N 122.269 122.269 124.600 -2.331 RESID 18 (I): HA 4.621 4.621 4.253 0.368 RESID 18 (I): C 174.306 174.306 175.596 -1.290 RESID 18 (I): CA 60.500 60.500 61.222 -0.722 RESID 18 (I): CB 39.147 39.147 39.360 -0.213 RESID 18 (I): H 8.672 8.672 8.417 0.255 RESID 19 (N): N 127.575 127.575 124.610 2.965 RESID 19 (N): HA 5.062 5.062 4.787 0.275 RESID 19 (N): C 174.730 174.730 174.875 -0.145 RESID 19 (N): CA 51.729 51.729 52.182 -0.453 RESID 19 (N): CB 39.496 39.496 39.686 -0.190 RESID 19 (N): H 9.350 9.350 8.891 0.459 RESID 20 (E): N 121.547 121.547 123.135 -1.588 RESID 20 (E): HA 4.677 4.677 4.107 0.570 RESID 20 (E): C 176.091 176.091 176.173 -0.082 RESID 20 (E): CA 55.802 55.802 58.156 -2.354 RESID 20 (E): CB 30.672 30.672 29.842 0.830 RESID 20 (E): H 9.037 9.037 8.210 0.827 RESID 21 (D): N 121.086 121.086 117.336 3.750 RESID 21 (D): HA 4.629 4.629 4.604 0.025 RESID 21 (D): C 175.651 175.651 176.574 -0.923 RESID 21 (D): CA 55.499 55.499 54.437 1.062 RESID 21 (D): CB 40.550 40.550 40.775 -0.225 RESID 21 (D): H 8.706 8.706 8.233 0.473 RESID 22 (V): N 113.108 113.108 117.508 -4.400 RESID 22 (V): HA 4.316 4.316 4.355 -0.039 RESID 22 (V): C 173.407 173.407 175.018 -1.611 RESID 22 (V): CA 59.153 59.153 60.192 -1.039 RESID 22 (V): CB 34.029 34.029 33.132 0.897 RESID 22 (V): H 6.819 6.819 7.391 -0.572 RESID 23 (S): N 115.009 115.009 113.762 1.247 RESID 23 (S): HA 4.735 4.735 4.561 0.174 RESID 23 (S): CA 53.848 53.848 57.536 -3.688 RESID 23 (S): CB 64.810 64.810 63.144 1.666 RESID 23 (S): H 8.032 8.032 8.068 -0.036 RESID 24 (P): HA 4.784 4.784 4.395 0.389 RESID 24 (P): C 174.825 174.825 175.877 -1.052 RESID 24 (P): CA 62.848 62.848 62.162 0.686 RESID 24 (P): CB 34.801 34.801 32.020 2.781 RESID 25 (A): N 120.477 120.477 121.511 -1.034 RESID 25 (A): HA 4.515 4.515 4.256 0.259 RESID 25 (A): C 175.878 175.878 176.839 -0.961 RESID 25 (A): CA 52.608 52.608 52.440 0.168 RESID 25 (A): CB 20.454 20.454 20.314 0.140 RESID 25 (A): H 8.013 8.013 8.224 -0.211 RESID 26 (E): N 115.417 115.417 115.288 0.129 RESID 26 (E): HA 5.071 5.071 5.209 -0.138 RESID 26 (E): C 174.599 174.599 174.957 -0.358 RESID 26 (E): CA 53.987 53.987 55.471 -1.484 RESID 26 (E): CB 34.265 34.265 34.425 -0.160 RESID 26 (E): H 7.821 7.821 7.921 -0.100 RESID 27 (L): N 124.622 124.622 123.485 1.137 RESID 27 (L): HA 5.038 5.038 5.238 -0.200 RESID 27 (L): C 174.704 174.704 175.471 -0.767 RESID 27 (L): CA 53.757 53.757 53.140 0.617 RESID 27 (L): CB 45.646 45.646 44.618 1.028 RESID 27 (L): H 8.863 8.863 8.996 -0.133 RESID 28 (T): N 121.755 121.755 119.956 1.799 RESID 28 (T): HA 5.152 5.152 4.960 0.192 RESID 28 (T): C 172.573 172.573 173.239 -0.666 RESID 28 (T): CA 61.452 61.452 62.565 -1.113 RESID 28 (T): CB 71.480 71.480 69.904 1.576 RESID 28 (T): H 9.276 9.276 8.986 0.290 RESID 29 (W): N 128.764 128.764 131.038 -2.274 RESID 29 (W): HA 5.448 5.448 4.924 0.524 RESID 29 (W): C 173.881 173.881 174.323 -0.442 RESID 29 (W): CA 55.790 55.790 56.233 -0.443 RESID 29 (W): CB 32.330 32.330 30.966 1.364 RESID 29 (W): H 9.383 9.383 9.552 -0.169 RESID 30 (R): N 126.417 126.417 130.475 -4.058 RESID 30 (R): HA 4.807 4.807 4.531 0.276 RESID 30 (R): C 174.712 174.712 175.034 -0.322 RESID 30 (R): CA 53.468 53.468 53.727 -0.259 RESID 30 (R): CB 33.818 33.818 33.870 -0.052 RESID 30 (R): H 7.579 7.579 9.145 -1.566 RESID 31 (S): N 118.415 118.415 121.321 -2.906 RESID 31 (S): HA 4.480 4.480 3.673 0.807 RESID 31 (S): C 176.360 176.360 175.154 1.206 RESID 31 (S): CA 58.070 58.070 59.964 -1.894 RESID 31 (S): CB 64.272 64.272 64.020 0.252 RESID 31 (S): H 8.078 8.078 8.547 -0.469 RESID 32 (T): N 119.175 119.175 120.110 -0.935 RESID 32 (T): HA 3.847 3.847 4.135 -0.288 RESID 32 (T): C 175.602 175.602 175.461 0.141 RESID 32 (T): CA 66.265 66.265 64.950 1.315 RESID 32 (T): CB 68.557 68.557 69.020 -0.463 RESID 32 (T): H 8.520 8.520 8.477 0.043 RESID 33 (D): N 117.286 117.286 119.823 -2.537 RESID 33 (D): HA 4.617 4.617 4.670 -0.053 RESID 33 (D): C 177.056 177.056 176.450 0.606 RESID 33 (D): CA 54.225 54.225 54.864 -0.639 RESID 33 (D): CB 40.878 40.878 41.510 -0.632 RESID 33 (D): H 8.223 8.223 7.708 0.515 RESID 34 (G): N 109.197 109.197 108.539 0.658 RESID 34 (G): C 173.762 173.762 174.642 -0.880 RESID 34 (G): CA 45.399 45.399 44.974 0.425 RESID 34 (G): H 7.914 7.914 7.651 0.263 RESID 35 (D): N 118.081 118.081 119.905 -1.824 RESID 35 (D): HA 4.519 4.519 4.663 -0.144 RESID 35 (D): C 175.366 175.366 176.037 -0.671 RESID 35 (D): CA 54.860 54.860 55.121 -0.261 RESID 35 (D): CB 40.973 40.973 41.446 -0.473 RESID 35 (D): H 8.238 8.238 7.907 0.331 RESID 36 (K): N 120.362 120.362 115.466 4.896 RESID 36 (K): HA 4.834 4.834 4.376 0.458 RESID 36 (K): C 174.568 174.568 173.661 0.907 RESID 36 (K): CA 55.536 55.536 55.326 0.210 RESID 36 (K): CB 35.779 35.779 35.015 0.764 RESID 36 (K): H 7.749 7.749 7.738 0.011 RESID 37 (V): N 121.758 121.758 119.053 2.705 RESID 37 (V): HA 5.271 5.271 5.144 0.127 RESID 37 (V): C 175.209 175.209 174.218 0.991 RESID 37 (V): CA 60.263 60.263 60.327 -0.064 RESID 37 (V): CB 35.983 35.983 35.568 0.415 RESID 37 (V): H 8.526 8.526 8.333 0.193 RESID 38 (H): N 126.087 126.087 125.206 0.881 RESID 38 (H): HA 5.021 5.021 4.913 0.108 RESID 38 (H): C 173.116 173.116 174.318 -1.202 RESID 38 (H): CA 55.808 55.808 54.847 0.961 RESID 38 (H): CB 32.983 32.983 32.538 0.445 RESID 38 (H): H 9.633 9.633 9.503 0.130 RESID 39 (T): N 124.455 124.455 120.898 3.557 RESID 39 (T): HA 5.155 5.155 5.185 -0.030 RESID 39 (T): C 173.102 173.102 173.743 -0.641 RESID 39 (T): CA 61.637 61.637 61.444 0.193 RESID 39 (T): CB 70.716 70.716 69.725 0.992 RESID 39 (T): H 8.415 8.415 8.577 -0.162 RESID 40 (V): N 126.066 126.066 123.995 2.071 RESID 40 (V): HA 3.953 3.953 4.253 -0.300 RESID 40 (V): C 174.693 174.693 173.886 0.807 RESID 40 (V): CA 60.348 60.348 59.892 0.456 RESID 40 (V): CB 34.274 34.274 36.169 -1.895 RESID 40 (V): H 9.387 9.387 9.254 0.133 RESID 41 (V): N 129.775 129.775 128.331 1.444 RESID 41 (V): HA 3.988 3.988 4.504 -0.516 RESID 41 (V): C 179.424 179.424 176.591 2.833 RESID 41 (V): CA 63.744 63.744 60.816 2.928 RESID 41 (V): CB 30.951 30.951 31.247 -0.296 RESID 41 (V): H 9.021 9.021 8.732 0.289 RESID 42 (L): N 129.645 129.645 128.204 1.441 RESID 42 (L): HA 3.973 3.973 4.129 -0.156 RESID 42 (L): C 176.259 176.259 177.953 -1.694 RESID 42 (L): CA 58.643 58.643 57.474 1.169 RESID 42 (L): CB 40.828 40.828 41.364 -0.536 RESID 42 (L): H 9.147 9.147 8.641 0.506 RESID 43 (S): N 110.158 110.158 112.016 -1.858 RESID 43 (S): HA 4.310 4.310 4.133 0.177 RESID 43 (S): C 175.263 175.263 175.925 -0.662 RESID 43 (S): CA 59.620 59.620 60.591 -0.971 RESID 43 (S): CB 61.543 61.543 63.541 -1.998 RESID 43 (S): H 7.006 7.006 8.233 -1.227 RESID 44 (T): N 110.206 110.206 114.325 -4.119 RESID 44 (T): HA 4.504 4.504 4.205 0.299 RESID 44 (T): C 173.489 173.489 175.749 -2.260 RESID 44 (T): CA 62.024 62.024 63.829 -1.805 RESID 44 (T): CB 69.805 69.805 68.847 0.958 RESID 44 (T): H 7.571 7.571 7.669 -0.098 RESID 45 (I): N 120.322 120.322 123.825 -3.503 RESID 45 (I): HA 4.267 4.267 4.201 0.066 RESID 45 (I): C 174.103 174.103 176.199 -2.096 RESID 45 (I): CA 57.970 57.970 61.581 -3.611 RESID 45 (I): CB 36.560 36.560 35.822 0.738 RESID 45 (I): H 6.975 6.975 8.058 -1.083 RESID 46 (D): N 126.492 126.492 127.630 -1.138 RESID 46 (D): HA 4.711 4.711 4.359 0.352 RESID 46 (D): C 175.431 175.431 175.420 0.011 RESID 46 (D): CA 54.833 54.833 56.796 -1.963 RESID 46 (D): CB 44.535 44.535 41.715 2.820 RESID 46 (D): H 9.262 9.262 8.682 0.580 RESID 47 (K): N 112.726 112.726 112.771 -0.045 RESID 47 (K): HA 4.707 4.707 4.477 0.230 RESID 47 (K): C 172.673 172.673 173.941 -1.268 RESID 47 (K): CA 54.821 54.821 55.525 -0.704 RESID 47 (K): CB 36.609 36.609 34.563 2.046 RESID 47 (K): H 7.572 7.572 7.404 0.168 RESID 48 (L): N 124.840 124.840 123.470 1.370 RESID 48 (L): HA 5.051 5.051 4.909 0.142 RESID 48 (L): C 173.965 173.965 175.862 -1.897 RESID 48 (L): CA 53.020 53.020 54.144 -1.124 RESID 48 (L): CB 45.564 45.564 43.379 2.185 RESID 48 (L): H 9.013 9.013 8.464 0.549 RESID 49 (Q): N 121.648 121.648 125.536 -3.888 RESID 49 (Q): HA 5.518 5.518 4.774 0.744 RESID 49 (Q): C 174.700 174.700 174.017 0.683 RESID 49 (Q): CA 53.599 53.599 54.133 -0.534 RESID 49 (Q): CB 34.026 34.026 32.823 1.203 RESID 49 (Q): H 9.260 9.260 9.431 -0.171 RESID 50 (A): N 122.020 122.020 124.028 -2.008 RESID 50 (A): HA 5.747 5.747 5.084 0.663 RESID 50 (A): C 177.167 177.167 176.633 0.534 RESID 50 (A): CA 50.592 50.592 51.199 -0.607 RESID 50 (A): CB 24.363 24.363 22.111 2.252 RESID 50 (A): H 9.286 9.286 8.365 0.921 RESID 51 (T): N 114.222 114.222 116.259 -2.037 RESID 51 (T): HA 4.735 4.735 4.406 0.329 RESID 51 (T): CA 59.228 59.228 61.048 -1.820 RESID 51 (T): CB 67.954 67.954 68.136 -0.182 RESID 51 (T): H 8.340 8.340 8.951 -0.611 RESID 52 (P): HA 4.570 4.570 4.464 0.106 RESID 52 (P): C 178.621 178.621 177.627 0.994 RESID 52 (P): CA 62.428 62.428 62.362 0.066 RESID 52 (P): CB 32.719 32.719 32.623 0.096 RESID 53 (A): N 126.566 126.566 123.106 3.460 RESID 53 (A): HA 4.055 4.055 4.106 -0.051 RESID 53 (A): C 177.578 177.578 178.284 -0.706 RESID 53 (A): CA 54.820 54.820 54.485 0.335 RESID 53 (A): CB 17.857 17.857 18.632 -0.775 RESID 53 (A): H 9.109 9.109 8.487 0.622 RESID 54 (S): N 107.184 107.184 110.773 -3.589 RESID 54 (S): HA 4.235 4.235 4.307 -0.072 RESID 54 (S): C 174.838 174.838 174.803 0.035 RESID 54 (S): CA 58.116 58.116 59.678 -1.562 RESID 54 (S): CB 63.021 63.021 63.067 -0.046 RESID 54 (S): H 7.595 7.595 8.086 -0.491 RESID 55 (S): N 117.098 117.098 118.773 -1.675 RESID 55 (S): HA 4.484 4.484 4.604 -0.120 RESID 55 (S): C 174.833 174.833 174.128 0.705 RESID 55 (S): CA 57.510 57.510 57.817 -0.307 RESID 55 (S): CB 64.121 64.121 64.183 -0.062 RESID 55 (S): H 7.613 7.613 7.513 0.099 RESID 56 (E): N 125.258 125.258 124.220 1.038 RESID 56 (E): HA 4.129 4.129 4.046 0.083 RESID 56 (E): C 177.852 177.852 176.735 1.117 RESID 56 (E): CA 57.612 57.612 58.576 -0.964 RESID 56 (E): CB 29.424 29.424 29.856 -0.432 RESID 56 (E): H 8.849 8.849 8.859 -0.010 RESID 57 (K): N 119.058 119.058 119.229 -0.171 RESID 57 (K): HA 4.299 4.299 4.252 0.047 RESID 57 (K): C 175.699 175.699 175.766 -0.067 RESID 57 (K): CA 55.645 55.645 55.436 0.209 RESID 57 (K): CB 33.270 33.270 30.077 3.193 RESID 57 (K): H 8.060 8.060 8.091 -0.031 RESID 58 (M): N 123.967 123.967 122.747 1.220 RESID 58 (M): HA 4.345 4.345 4.203 0.142 RESID 58 (M): C 174.213 174.213 175.512 -1.299 RESID 58 (M): CA 55.170 55.170 56.164 -0.994 RESID 58 (M): CB 35.330 35.330 31.826 3.504 RESID 58 (M): H 8.828 8.828 8.510 0.318 RESID 59 (M): N 120.929 120.929 122.845 -1.916 RESID 59 (M): HA 5.905 5.905 5.416 0.489 RESID 59 (M): C 174.521 174.521 174.083 0.438 RESID 59 (M): CA 55.038 55.038 55.346 -0.308 RESID 59 (M): CB 39.549 39.549 37.481 2.068 RESID 59 (M): H 8.528 8.528 9.514 -0.986 RESID 60 (L): N 117.623 117.623 121.948 -4.325 RESID 60 (L): HA 5.665 5.665 5.073 0.592 RESID 60 (L): C 175.763 175.763 175.141 0.622 RESID 60 (L): CA 53.185 53.185 53.903 -0.718 RESID 60 (L): CB 47.561 47.561 45.300 2.261 RESID 60 (L): H 9.052 9.052 9.718 -0.666 RESID 61 (R): N 120.407 120.407 121.632 -1.225 RESID 61 (R): HA 5.471 5.471 5.715 -0.244 RESID 61 (R): C 173.286 173.286 174.004 -0.718 RESID 61 (R): CA 54.931 54.931 54.419 0.512 RESID 61 (R): CB 35.335 35.335 35.482 -0.147 RESID 61 (R): H 9.180 9.180 9.539 -0.359 RESID 62 (L): N 126.471 126.471 125.543 0.928 RESID 62 (L): HA 5.198 5.198 5.215 -0.017 RESID 62 (L): C 175.447 175.447 176.117 -0.670 RESID 62 (L): CA 54.408 54.408 54.377 0.031 RESID 62 (L): CB 43.433 43.433 44.692 -1.259 RESID 62 (L): H 9.203 9.203 8.965 0.238 RESID 63 (I): N 123.282 123.282 123.056 0.226 RESID 63 (I): HA 4.697 4.697 4.189 0.508 RESID 63 (I): C 176.525 176.525 175.579 0.946 RESID 63 (I): CA 59.676 59.676 60.395 -0.719 RESID 63 (I): CB 38.705 38.705 37.844 0.861 RESID 63 (I): H 8.983 8.983 8.947 0.036 RESID 64 (G): N 115.647 115.647 109.706 5.941 RESID 64 (G): C 172.300 172.300 173.271 -0.971 RESID 64 (G): CA 45.662 45.662 43.598 2.064 RESID 64 (G): H 9.372 9.372 8.151 1.221 RESID 65 (K): N 119.107 119.107 123.126 -4.019 RESID 65 (K): HA 4.306 4.306 4.088 0.218 RESID 65 (K): C 177.404 177.404 176.036 1.368 RESID 65 (K): CA 56.501 56.501 57.203 -0.702 RESID 65 (K): CB 34.418 34.418 32.535 1.883 RESID 65 (K): H 8.289 8.289 8.011 0.278 RESID 66 (V): N 122.231 122.231 123.485 -1.254 RESID 66 (V): HA 4.079 4.079 4.197 -0.118 RESID 66 (V): C 175.253 175.253 175.813 -0.560 RESID 66 (V): CA 62.136 62.136 61.215 0.921 RESID 66 (V): CB 33.284 33.284 33.651 -0.367 RESID 66 (V): H 8.607 8.607 8.186 0.421 RESID 67 (D): N 125.538 125.538 124.990 0.548 RESID 67 (D): HA 4.699 4.699 4.831 -0.132 RESID 67 (D): C 176.601 176.601 175.898 0.703 RESID 67 (D): CA 53.058 53.058 53.568 -0.510 RESID 67 (D): CB 40.872 40.872 40.355 0.517 RESID 67 (D): H 8.457 8.457 8.758 -0.301 RESID 68 (E): N 124.433 124.433 120.143 4.290 RESID 68 (E): HA 4.124 4.124 4.321 -0.197 RESID 68 (E): C 177.344 177.344 176.508 0.836 RESID 68 (E): CA 57.635 57.635 56.299 1.336 RESID 68 (E): CB 29.680 29.680 29.234 0.446 RESID 68 (E): H 8.712 8.712 8.139 0.573 RESID 69 (S): N 115.596 115.596 113.486 2.110 RESID 69 (S): HA 4.328 4.328 4.332 -0.004 RESID 69 (S): C 175.180 175.180 175.395 -0.215 RESID 69 (S): CA 60.146 60.146 59.489 0.658 RESID 69 (S): CB 63.383 63.383 63.144 0.239 RESID 69 (S): H 8.467 8.467 8.155 0.312 RESID 70 (K): N 121.738 121.738 121.769 -0.031 RESID 70 (K): HA 4.406 4.406 4.237 0.169 RESID 70 (K): C 176.165 176.165 175.773 0.392 RESID 70 (K): CA 55.410 55.410 56.200 -0.790 RESID 70 (K): CB 32.500 32.500 33.062 -0.562 RESID 70 (K): H 7.675 7.675 7.722 -0.047 RESID 71 (K): N 121.087 121.087 117.290 3.797 RESID 71 (K): HA 4.408 4.408 4.119 0.289 RESID 71 (K): C 176.134 176.134 174.795 1.339 RESID 71 (K): CA 56.605 56.605 56.837 -0.232 RESID 71 (K): CB 33.283 33.283 31.981 1.302 RESID 71 (K): H 7.739 7.739 8.271 -0.532 RESID 72 (R): N 122.147 122.147 119.113 3.034 RESID 72 (R): HA 4.584 4.584 4.548 0.036 RESID 72 (R): C 175.217 175.217 174.236 0.981 RESID 72 (R): CA 55.041 55.041 53.841 1.200 RESID 72 (R): CB 32.354 32.354 31.841 0.513 RESID 72 (R): H 8.402 8.402 7.800 0.602 RESID 73 (K): N 121.242 121.242 120.547 0.695 RESID 73 (K): HA 4.899 4.899 4.630 0.269 RESID 73 (K): C 176.966 176.966 176.152 0.814 RESID 73 (K): CA 55.365 55.365 54.813 0.552 RESID 73 (K): CB 34.631 34.631 32.632 1.999 RESID 73 (K): H 8.386 8.386 8.322 0.064 RESID 74 (D): N 122.007 122.007 118.101 3.906 RESID 74 (D): HA 4.651 4.651 4.715 -0.064 RESID 74 (D): C 177.401 177.401 175.963 1.438 RESID 74 (D): CA 52.840 52.840 55.078 -2.238 RESID 74 (D): CB 41.008 41.008 41.704 -0.696 RESID 74 (D): H 8.559 8.559 8.410 0.149 RESID 75 (N): N 116.263 116.263 114.834 1.429 RESID 75 (N): HA 4.535 4.535 4.706 -0.171 RESID 75 (N): C 175.944 175.944 174.232 1.712 RESID 75 (N): CA 54.877 54.877 53.138 1.739 RESID 75 (N): CB 38.110 38.110 39.082 -0.972 RESID 75 (N): H 8.414 8.414 7.929 0.485 RESID 76 (E): N 118.940 118.940 120.726 -1.786 RESID 76 (E): HA 4.393 4.393 4.503 -0.110 RESID 76 (E): C 176.512 176.512 176.421 0.091 RESID 76 (E): CA 56.166 56.166 55.889 0.277 RESID 76 (E): CB 30.010 30.010 29.946 0.064 RESID 76 (E): H 8.133 8.133 8.336 -0.203 RESID 77 (G): N 108.056 108.056 108.393 -0.337 RESID 77 (G): C 174.193 174.193 174.009 0.184 RESID 77 (G): CA 45.287 45.287 45.616 -0.329 RESID 77 (G): H 8.083 8.083 8.272 -0.189 RESID 78 (N): N 119.896 119.896 116.936 2.960 RESID 78 (N): HA 4.742 4.742 4.588 0.154 RESID 78 (N): C 175.006 175.006 174.905 0.101 RESID 78 (N): CA 52.827 52.827 52.863 -0.036 RESID 78 (N): CB 38.996 38.996 39.222 -0.226 RESID 78 (N): H 8.537 8.537 8.002 0.535 RESID 79 (E): N 121.648 121.648 117.901 3.747 RESID 79 (E): HA 4.471 4.471 4.654 -0.183 RESID 79 (E): C 176.268 176.268 176.202 0.066 RESID 79 (E): CA 56.610 56.610 55.981 0.629 RESID 79 (E): CB 30.307 30.307 30.610 -0.303 RESID 79 (E): H 8.674 8.674 8.337 0.337 RESID 80 (V): N 124.083 124.083 126.936 -2.853 RESID 80 (V): HA 4.248 4.248 4.027 0.221 RESID 80 (V): C 175.537 175.537 176.394 -0.857 RESID 80 (V): CA 61.465 61.465 64.356 -2.891 RESID 80 (V): CB 33.553 33.553 32.581 0.973 RESID 80 (V): H 8.554 8.554 9.182 -0.628 RESID 81 (V): N 126.640 126.640 119.410 7.230 RESID 81 (V): HA 4.427 4.427 3.829 0.598 RESID 81 (V): CA 59.605 59.605 61.977 -2.373 RESID 81 (V): CB 32.876 32.876 31.920 0.956 RESID 81 (V): H 8.390 8.390 7.848 0.542 RESID 82 (P): HA 4.427 4.427 4.309 0.118 RESID 82 (P): C 176.034 176.034 176.208 -0.174 RESID 82 (P): CA 62.710 62.710 63.534 -0.824 RESID 82 (P): CB 32.352 32.352 32.031 0.322 RESID 83 (K): N 121.719 121.719 124.872 -3.153 RESID 83 (K): HA 4.548 4.548 4.436 0.112 RESID 83 (K): CA 53.856 53.856 55.092 -1.236 RESID 83 (K): CB 32.330 32.330 32.670 -0.341 RESID 83 (K): H 8.308 8.308 8.304 0.004 RESID 84 (P): HA 4.296 4.296 4.517 -0.221 RESID 84 (P): C 176.773 176.773 175.821 0.952 RESID 84 (P): CA 62.556 62.556 62.445 0.111 RESID 84 (P): CB 32.618 32.618 32.394 0.224 RESID 85 (Q): N 121.395 121.395 119.763 1.632 RESID 85 (Q): HA 4.141 4.141 4.551 -0.410 RESID 85 (Q): C 174.940 174.940 174.292 0.648 RESID 85 (Q): CA 56.062 56.062 54.857 1.205 RESID 85 (Q): CB 29.730 29.730 30.768 -1.038 RESID 85 (Q): H 8.464 8.464 8.491 -0.027 RESID 86 (R): N 121.035 121.035 122.386 -1.351 RESID 86 (R): HA 5.127 5.127 4.815 0.312 RESID 86 (R): C 175.052 175.052 175.473 -0.421 RESID 86 (R): CA 54.534 54.534 53.999 0.535 RESID 86 (R): CB 33.333 33.333 32.942 0.391 RESID 86 (R): H 8.248 8.248 8.420 -0.172 RESID 87 (H): N 120.780 120.780 120.951 -0.171 RESID 87 (H): HA 4.682 4.682 4.477 0.205 RESID 87 (H): C 173.558 173.558 173.602 -0.044 RESID 87 (H): CA 54.192 54.192 54.729 -0.537 RESID 87 (H): CB 33.054 33.054 30.214 2.840 RESID 87 (H): H 8.659 8.659 8.966 -0.307 RESID 88 (M): N 126.780 126.780 124.192 2.588 RESID 88 (M): HA 5.283 5.283 4.394 0.889 RESID 88 (M): C 173.297 173.297 173.593 -0.296 RESID 88 (M): CA 54.835 54.835 54.993 -0.158 RESID 88 (M): CB 35.794 35.794 33.840 1.954 RESID 88 (M): H 8.710 8.710 8.304 0.406 RESID 89 (F): N 122.543 122.543 124.836 -2.293 RESID 89 (F): HA 5.195 5.195 5.339 -0.144 RESID 89 (F): C 174.410 174.410 174.928 -0.518 RESID 89 (F): CA 56.379 56.379 55.866 0.513 RESID 89 (F): CB 44.189 44.189 41.409 2.780 RESID 89 (F): H 8.969 8.969 9.490 -0.521 RESID 90 (S): N 116.192 116.192 119.246 -3.054 RESID 90 (S): HA 5.696 5.696 4.815 0.881 RESID 90 (S): C 173.030 173.030 173.831 -0.801 RESID 90 (S): CA 56.771 56.771 57.811 -1.040 RESID 90 (S): CB 64.961 64.961 63.658 1.303 RESID 90 (S): H 8.657 8.657 8.393 0.264 RESID 91 (F): N 120.710 120.710 126.615 -5.905 RESID 91 (F): HA 4.887 4.887 4.654 0.233 RESID 91 (F): C 174.442 174.442 175.150 -0.708 RESID 91 (F): CA 57.425 57.425 58.561 -1.136 RESID 91 (F): CB 43.392 43.392 41.085 2.307 RESID 91 (F): H 9.001 9.001 8.819 0.182 RESID 92 (N): N 115.967 115.967 119.609 -3.642 RESID 92 (N): HA 5.107 5.107 4.887 0.220 RESID 92 (N): C 174.835 174.835 173.761 1.074 RESID 92 (N): CA 52.251 52.251 52.901 -0.650 RESID 92 (N): CB 39.889 39.889 39.132 0.757 RESID 92 (N): H 9.093 9.093 9.066 0.027 RESID 93 (N): N 118.401 118.401 117.015 1.386 RESID 93 (N): HA 4.922 4.922 4.793 0.129 RESID 93 (N): C 174.524 174.524 174.460 0.064 RESID 93 (N): CA 53.013 53.013 53.429 -0.416 RESID 93 (N): CB 41.761 41.761 40.289 1.472 RESID 93 (N): H 7.252 7.252 7.619 -0.367 RESID 94 (R): N 129.175 129.175 122.951 6.224 RESID 94 (R): HA 3.865 3.865 4.146 -0.281 RESID 94 (R): C 176.797 176.797 177.602 -0.805 RESID 94 (R): CA 59.483 59.483 58.331 1.151 RESID 94 (R): CB 30.129 30.129 29.994 0.135 RESID 94 (R): H 9.309 9.309 8.946 0.363 RESID 95 (T): N 115.594 115.594 113.684 1.910 RESID 95 (T): HA 4.021 4.021 4.143 -0.122 RESID 95 (T): C 176.735 176.735 176.110 0.625 RESID 95 (T): CA 66.430 66.430 66.281 0.149 RESID 95 (T): CB 68.357 68.357 68.543 -0.186 RESID 95 (T): H 7.973 7.973 8.193 -0.220 RESID 96 (V): N 121.833 121.833 121.640 0.193 RESID 96 (V): HA 3.783 3.783 3.588 0.195 RESID 96 (V): C 177.561 177.561 177.797 -0.236 RESID 96 (V): CA 66.125 66.125 66.244 -0.119 RESID 96 (V): CB 32.201 32.201 31.527 0.674 RESID 96 (V): H 7.565 7.565 7.387 0.178 RESID 97 (M): N 117.429 117.429 117.774 -0.345 RESID 97 (M): HA 4.551 4.551 3.434 1.117 RESID 97 (M): C 177.257 177.257 178.461 -1.204 RESID 97 (M): CA 59.753 59.753 58.707 1.046 RESID 97 (M): CB 32.515 32.515 31.291 1.224 RESID 97 (M): H 7.336 7.336 7.720 -0.384 RESID 98 (D): N 118.159 118.159 118.289 -0.130 RESID 98 (D): HA 4.315 4.315 4.341 -0.026 RESID 98 (D): C 178.771 178.771 177.781 0.990 RESID 98 (D): CA 57.604 57.604 56.949 0.655 RESID 98 (D): CB 39.664 39.664 40.336 -0.671 RESID 98 (D): H 8.712 8.712 8.020 0.692 RESID 99 (N): N 120.354 120.354 116.852 3.502 RESID 99 (N): HA 4.480 4.480 4.607 -0.127 RESID 99 (N): C 178.232 178.232 177.208 1.024 RESID 99 (N): CA 56.300 56.300 55.230 1.070 RESID 99 (N): CB 38.448 38.448 38.972 -0.524 RESID 99 (N): H 8.084 8.084 7.920 0.164 RESID 100 (I): N 120.990 120.990 121.495 -0.505 RESID 100 (I): HA 3.637 3.637 3.918 -0.281 RESID 100 (I): C 177.463 177.463 177.991 -0.528 RESID 100 (I): CA 62.773 62.773 63.937 -1.164 RESID 100 (I): CB 35.467 35.467 36.944 -1.477 RESID 100 (I): H 8.017 8.017 8.668 -0.651 RESID 101 (K): N 120.814 120.814 120.256 0.558 RESID 101 (K): HA 3.635 3.635 3.855 -0.220 RESID 101 (K): C 177.365 177.365 179.293 -1.928 RESID 101 (K): CA 60.636 60.636 59.879 0.757 RESID 101 (K): CB 32.991 32.991 31.997 0.994 RESID 101 (K): H 8.944 8.944 8.054 0.890 RESID 102 (M): N 116.514 116.514 115.665 0.849 RESID 102 (M): HA 4.209 4.209 4.380 -0.171 RESID 102 (M): C 178.925 178.925 178.193 0.732 RESID 102 (M): CA 58.720 58.720 58.788 -0.068 RESID 102 (M): CB 32.299 32.299 32.666 -0.367 RESID 102 (M): H 8.123 8.123 7.570 0.553 RESID 103 (T): N 118.583 118.583 117.968 0.615 RESID 103 (T): HA 3.882 3.882 4.139 -0.257 RESID 103 (T): C 176.474 176.474 176.514 -0.040 RESID 103 (T): CA 66.489 66.489 66.696 -0.207 RESID 103 (T): CB 67.864 67.864 69.051 -1.187 RESID 103 (T): H 7.768 7.768 7.406 0.362 RESID 104 (L): N 119.575 119.575 121.227 -1.652 RESID 104 (L): HA 3.882 3.882 3.906 -0.024 RESID 104 (L): C 177.935 177.935 179.048 -1.113 RESID 104 (L): CA 57.976 57.976 58.820 -0.844 RESID 104 (L): CB 42.322 42.322 41.263 1.059 RESID 104 (L): H 8.537 8.537 8.772 -0.235 RESID 105 (Q): N 119.463 119.463 117.691 1.772 RESID 105 (Q): HA 3.709 3.709 3.805 -0.096 RESID 105 (Q): C 178.507 178.507 178.529 -0.022 RESID 105 (Q): CA 59.740 59.740 59.285 0.455 RESID 105 (Q): CB 28.639 28.639 28.268 0.371 RESID 105 (Q): H 8.736 8.736 7.767 0.969 RESID 106 (Q): N 118.984 118.984 117.619 1.365 RESID 106 (Q): HA 3.976 3.976 3.987 -0.011 RESID 106 (Q): C 178.454 178.454 178.643 -0.189 RESID 106 (Q): CA 59.018 59.018 59.037 -0.019 RESID 106 (Q): CB 28.452 28.452 28.729 -0.277 RESID 106 (Q): H 7.689 7.689 7.730 -0.041 RESID 107 (I): N 119.928 119.928 119.037 0.891 RESID 107 (I): HA 3.463 3.463 3.868 -0.405 RESID 107 (I): C 177.492 177.492 178.098 -0.606 RESID 107 (I): CA 65.442 65.442 64.067 1.375 RESID 107 (I): CB 39.495 39.495 38.386 1.109 RESID 107 (I): H 7.910 7.910 7.406 0.504 RESID 108 (I): N 117.958 117.958 121.871 -3.913 RESID 108 (I): HA 3.759 3.759 1.470 2.289 RESID 108 (I): C 178.625 178.625 177.778 0.847 RESID 108 (I): CA 65.579 65.579 64.639 0.939 RESID 108 (I): CB 38.252 38.252 36.605 1.647 RESID 108 (I): H 8.767 8.767 8.544 0.223 RESID 109 (S): N 113.450 113.450 114.955 -1.505 RESID 109 (S): HA 4.271 4.271 3.957 0.314 RESID 109 (S): C 175.966 175.966 176.103 -0.137 RESID 109 (S): CA 62.205 62.205 61.402 0.803 RESID 109 (S): CB 63.094 63.094 62.235 0.859 RESID 109 (S): H 7.797 7.797 8.495 -0.698 RESID 110 (R): N 120.739 120.739 122.232 -1.493 RESID 110 (R): HA 4.119 4.119 4.178 -0.059 RESID 110 (R): C 179.056 179.056 178.613 0.443 RESID 110 (R): CA 58.820 58.820 58.200 0.620 RESID 110 (R): CB 29.799 29.799 29.723 0.076 RESID 110 (R): H 7.450 7.450 7.991 -0.541 RESID 111 (Y): N 117.972 117.972 120.047 -2.075 RESID 111 (Y): HA 4.706 4.706 4.334 0.372 RESID 111 (Y): C 177.853 177.853 178.072 -0.219 RESID 111 (Y): CA 58.613 58.613 58.424 0.189 RESID 111 (Y): CB 37.308 37.308 37.518 -0.210 RESID 111 (Y): H 7.558 7.558 8.431 -0.873 RESID 112 (K): N 120.615 120.615 118.014 2.601 RESID 112 (K): HA 4.381 4.381 4.167 0.214 RESID 112 (K): C 177.893 177.893 178.051 -0.158 RESID 112 (K): CA 57.589 57.589 57.787 -0.198 RESID 112 (K): CB 32.603 32.603 32.045 0.558 RESID 112 (K): H 8.080 8.080 7.553 0.527 RESID 113 (D): N 120.325 120.325 119.799 0.526 RESID 113 (D): HA 4.644 4.644 4.455 0.189 RESID 113 (D): C 176.950 176.950 177.042 -0.092 RESID 113 (D): CA 55.263 55.263 56.240 -0.978 RESID 113 (D): CB 40.891 40.891 41.044 -0.153 RESID 113 (D): H 8.191 8.191 8.368 -0.177 RESID 114 (A): N 122.906 122.906 121.110 1.796 RESID 114 (A): HA 4.348 4.348 4.341 0.007 RESID 114 (A): C 178.055 178.055 178.080 -0.025 RESID 114 (A): CA 53.174 53.174 52.126 1.048 RESID 114 (A): CB 19.100 19.100 19.643 -0.543 RESID 114 (A): H 7.900 7.900 7.718 0.182 N HA C CA CB H RESID 3 (H): 2.038 0.210 -0.731 -0.317 0.181 0.101 RESID 4 (S): 0.780 0.499 0.568 -0.327 -0.784 0.458 RESID 5 (G): 0.898 ----- -1.046 -0.382 ----- -0.495 RESID 6 (A): 0.810 0.334 1.425 1.067 -0.838 0.052 RESID 7 (A): -2.783 0.071 1.261 1.218 2.028 -0.171 RESID 8 (I): 6.112 -0.256 0.265 1.556 1.305 0.922 RESID 9 (F): 1.396 -0.226 -0.598 0.928 -0.444 -0.357 RESID 10 (E): -1.101 -0.549 -0.550 -0.034 -1.792 0.008 RESID 11 (K): -7.241 -0.510 0.237 0.545 -2.092 -0.428 RESID 12 (V): 3.480 0.100 -0.048 0.399 -0.467 0.636 RESID 13 (S): 0.932 -0.298 1.216 1.330 0.104 0.092 RESID 14 (G): 0.251 ----- 0.666 2.598 ----- -0.977 RESID 15 (I): 3.804 0.349 1.274 0.698 2.514 -0.409 RESID 16 (I): 0.941 0.479 -1.037 -0.065 1.053 0.415 RESID 17 (A): -2.128 0.170 0.086 0.320 0.568 0.996 RESID 18 (I): -2.331 0.368 -1.290 -0.722 -0.213 0.255 RESID 19 (N): 2.965 0.275 -0.145 -0.453 -0.190 0.459 RESID 20 (E): -1.588 0.570 -0.082 -2.354 0.830 0.827 RESID 21 (D): 3.750 0.025 -0.923 1.062 -0.225 0.473 RESID 22 (V): -4.400 -0.039 -1.611 -1.039 0.897 -0.572 RESID 23 (S): 1.247 0.174 ----- -3.688 1.666 -0.036 RESID 24 (P): ----- 0.389 -1.052 0.686 2.781 ----- RESID 25 (A): -1.034 0.259 -0.961 0.168 0.140 -0.211 RESID 26 (E): 0.129 -0.138 -0.358 -1.484 -0.160 -0.100 RESID 27 (L): 1.137 -0.200 -0.767 0.617 1.028 -0.133 RESID 28 (T): 1.799 0.192 -0.666 -1.113 1.576 0.290 RESID 29 (W): -2.274 0.524 -0.442 -0.443 1.364 -0.169 RESID 30 (R): -4.058 0.276 -0.322 -0.259 -0.052 -1.566 RESID 31 (S): -2.906 0.807 1.206 -1.894 0.252 -0.469 RESID 32 (T): -0.935 -0.288 0.141 1.315 -0.463 0.043 RESID 33 (D): -2.537 -0.053 0.606 -0.639 -0.632 0.515 RESID 34 (G): 0.658 ----- -0.880 0.425 ----- 0.263 RESID 35 (D): -1.824 -0.144 -0.671 -0.261 -0.473 0.331 RESID 36 (K): 4.896 0.458 0.907 0.210 0.764 0.011 RESID 37 (V): 2.705 0.127 0.991 -0.064 0.415 0.193 RESID 38 (H): 0.881 0.108 -1.202 0.961 0.445 0.130 RESID 39 (T): 3.557 -0.030 -0.641 0.193 0.992 -0.162 RESID 40 (V): 2.071 -0.300 0.807 0.456 -1.895 0.133 RESID 41 (V): 1.444 -0.516 2.833 2.928 -0.296 0.289 RESID 42 (L): 1.441 -0.156 -1.694 1.169 -0.536 0.506 RESID 43 (S): -1.858 0.177 -0.662 -0.971 -1.998 -1.227 RESID 44 (T): -4.119 0.299 -2.260 -1.805 0.958 -0.098 RESID 45 (I): -3.503 0.066 -2.096 -3.611 0.738 -1.083 RESID 46 (D): -1.138 0.352 0.011 -1.963 2.820 0.580 RESID 47 (K): -0.045 0.230 -1.268 -0.704 2.046 0.168 RESID 48 (L): 1.370 0.142 -1.897 -1.124 2.185 0.549 RESID 49 (Q): -3.888 0.744 0.683 -0.534 1.203 -0.171 RESID 50 (A): -2.008 0.663 0.534 -0.607 2.252 0.921 RESID 51 (T): -2.037 0.329 ----- -1.820 -0.182 -0.611 RESID 52 (P): ----- 0.106 0.994 0.066 0.096 ----- RESID 53 (A): 3.460 -0.051 -0.706 0.335 -0.775 0.622 RESID 54 (S): -3.589 -0.072 0.035 -1.562 -0.046 -0.491 RESID 55 (S): -1.675 -0.120 0.705 -0.307 -0.062 0.099 RESID 56 (E): 1.038 0.083 1.117 -0.964 -0.432 -0.010 RESID 57 (K): -0.171 0.047 -0.067 0.209 3.193 -0.031 RESID 58 (M): 1.220 0.142 -1.299 -0.994 3.504 0.318 RESID 59 (M): -1.916 0.489 0.438 -0.308 2.068 -0.986 RESID 60 (L): -4.325 0.592 0.622 -0.718 2.261 -0.666 RESID 61 (R): -1.225 -0.244 -0.718 0.512 -0.147 -0.359 RESID 62 (L): 0.928 -0.017 -0.670 0.031 -1.259 0.238 RESID 63 (I): 0.226 0.508 0.946 -0.719 0.861 0.036 RESID 64 (G): 5.941 ----- -0.971 2.064 ----- 1.221 RESID 65 (K): -4.019 0.218 1.368 -0.702 1.883 0.278 RESID 66 (V): -1.254 -0.118 -0.560 0.921 -0.367 0.421 RESID 67 (D): 0.548 -0.132 0.703 -0.510 0.517 -0.301 RESID 68 (E): 4.290 -0.197 0.836 1.336 0.446 0.573 RESID 69 (S): 2.110 -0.004 -0.215 0.658 0.239 0.312 RESID 70 (K): -0.031 0.169 0.392 -0.790 -0.562 -0.047 RESID 71 (K): 3.797 0.289 1.339 -0.232 1.302 -0.532 RESID 72 (R): 3.034 0.036 0.981 1.200 0.513 0.602 RESID 73 (K): 0.695 0.269 0.814 0.552 1.999 0.064 RESID 74 (D): 3.906 -0.064 1.438 -2.238 -0.696 0.149 RESID 75 (N): 1.429 -0.171 1.712 1.739 -0.972 0.485 RESID 76 (E): -1.786 -0.110 0.091 0.277 0.064 -0.203 RESID 77 (G): -0.337 ----- 0.184 -0.329 ----- -0.189 RESID 78 (N): 2.960 0.154 0.101 -0.036 -0.226 0.535 RESID 79 (E): 3.747 -0.183 0.066 0.629 -0.303 0.337 RESID 80 (V): -2.853 0.221 -0.857 -2.891 0.973 -0.628 RESID 81 (V): 7.230 0.598 ----- -2.373 0.956 0.542 RESID 82 (P): ----- 0.118 -0.174 -0.824 0.322 ----- RESID 83 (K): -3.153 0.112 ----- -1.236 -0.341 0.004 RESID 84 (P): ----- -0.221 0.952 0.111 0.224 ----- RESID 85 (Q): 1.632 -0.410 0.648 1.205 -1.038 -0.027 RESID 86 (R): -1.351 0.312 -0.421 0.535 0.391 -0.172 RESID 87 (H): -0.171 0.205 -0.044 -0.537 2.840 -0.307 RESID 88 (M): 2.588 0.889 -0.296 -0.158 1.954 0.406 RESID 89 (F): -2.293 -0.144 -0.518 0.513 2.780 -0.521 RESID 90 (S): -3.054 0.881 -0.801 -1.040 1.303 0.264 RESID 91 (F): -5.905 0.233 -0.708 -1.136 2.307 0.182 RESID 92 (N): -3.642 0.220 1.074 -0.650 0.757 0.027 RESID 93 (N): 1.386 0.129 0.064 -0.416 1.472 -0.367 RESID 94 (R): 6.224 -0.281 -0.805 1.151 0.135 0.363 RESID 95 (T): 1.910 -0.122 0.625 0.149 -0.186 -0.220 RESID 96 (V): 0.193 0.195 -0.236 -0.119 0.674 0.178 RESID 97 (M): -0.345 1.117 -1.204 1.046 1.224 -0.384 RESID 98 (D): -0.130 -0.026 0.990 0.655 -0.671 0.692 RESID 99 (N): 3.502 -0.127 1.024 1.070 -0.524 0.164 RESID 100 (I): -0.505 -0.281 -0.528 -1.164 -1.477 -0.651 RESID 101 (K): 0.558 -0.220 -1.928 0.757 0.994 0.890 RESID 102 (M): 0.849 -0.171 0.732 -0.068 -0.367 0.553 RESID 103 (T): 0.615 -0.257 -0.040 -0.207 -1.187 0.362 RESID 104 (L): -1.652 -0.024 -1.113 -0.844 1.059 -0.235 RESID 105 (Q): 1.772 -0.096 -0.022 0.455 0.371 0.969 RESID 106 (Q): 1.365 -0.011 -0.189 -0.019 -0.277 -0.041 RESID 107 (I): 0.891 -0.405 -0.606 1.375 1.109 0.504 RESID 108 (I): -3.913 2.289 0.847 0.939 1.647 0.223 RESID 109 (S): -1.505 0.314 -0.137 0.803 0.859 -0.698 RESID 110 (R): -1.493 -0.059 0.443 0.620 0.076 -0.541 RESID 111 (Y): -2.075 0.372 -0.219 0.189 -0.210 -0.873 RESID 112 (K): 2.601 0.214 -0.158 -0.198 0.558 0.527 RESID 113 (D): 0.526 0.189 -0.092 -0.978 -0.153 -0.177 RESID 114 (A): 1.796 0.007 -0.025 1.048 -0.543 0.182 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 109 Average Difference: -0.113 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 118 Average Difference: -0.115 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 109 Average Difference: 0.040 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 113 Average Difference: 0.105 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 108 Average Difference: -0.470 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 109 Average Difference: -0.040 +/- 0.504 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.842 -1.787 RESID 2 (S): HA 4.418 4.418 4.489 -0.071 RESID 2 (S): C 174.994 174.994 174.557 0.437 RESID 2 (S): CA 58.540 58.540 59.183 -0.643 RESID 2 (S): CB 63.748 63.748 63.777 -0.029 RESID 2 (S): H 8.061 8.061 8.394 -0.333 RESID 3 (H): N 119.062 119.062 117.673 1.389 RESID 3 (H): HA 4.735 4.735 4.575 0.160 RESID 3 (H): C 173.417 173.417 173.889 -0.472 RESID 3 (H): CA 55.304 55.304 55.788 -0.484 RESID 3 (H): CB 29.547 29.547 29.719 -0.172 RESID 3 (H): H 8.410 8.410 8.269 0.141 RESID 4 (S): N 113.520 113.520 112.882 0.638 RESID 4 (S): HA 5.516 5.516 5.141 0.375 RESID 4 (S): C 173.602 173.602 173.318 0.284 RESID 4 (S): CA 57.005 57.005 57.460 -0.455 RESID 4 (S): CB 65.989 65.989 67.368 -1.379 RESID 4 (S): H 7.817 7.817 7.645 0.172 RESID 5 (G): N 106.959 106.959 105.722 1.237 RESID 5 (G): C 171.058 171.058 172.058 -1.000 RESID 5 (G): CA 45.471 45.471 45.731 -0.260 RESID 5 (G): H 8.356 8.356 8.617 -0.261 RESID 6 (A): N 125.264 125.264 124.343 0.921 RESID 6 (A): HA 4.961 4.961 4.570 0.391 RESID 6 (A): C 176.831 176.831 175.681 1.150 RESID 6 (A): CA 52.745 52.745 51.795 0.950 RESID 6 (A): CB 19.380 19.380 20.173 -0.793 RESID 6 (A): H 8.641 8.641 8.578 0.063 RESID 7 (A): N 119.937 119.937 121.964 -2.027 RESID 7 (A): HA 4.655 4.655 4.419 0.236 RESID 7 (A): C 176.683 176.683 175.363 1.320 RESID 7 (A): CA 51.745 51.745 50.666 1.079 RESID 7 (A): CB 24.037 24.037 21.850 2.187 RESID 7 (A): H 8.370 8.370 8.083 0.287 RESID 8 (I): N 125.430 125.430 119.673 5.757 RESID 8 (I): HA 4.995 4.995 5.222 -0.227 RESID 8 (I): C 175.310 175.310 174.903 0.407 RESID 8 (I): CA 59.952 59.952 58.281 1.671 RESID 8 (I): CB 39.687 39.687 37.977 1.710 RESID 8 (I): H 9.349 9.349 8.355 0.994 RESID 9 (F): N 128.906 128.906 128.480 0.426 RESID 9 (F): HA 4.292 4.292 4.358 -0.066 RESID 9 (F): C 173.925 173.925 173.816 0.109 RESID 9 (F): CA 56.271 56.271 55.111 1.161 RESID 9 (F): CB 39.567 39.567 39.855 -0.288 RESID 9 (F): H 8.450 8.450 8.380 0.070 RESID 10 (E): N 126.509 126.509 126.418 0.091 RESID 10 (E): HA 3.204 3.204 3.742 -0.538 RESID 10 (E): C 175.157 175.157 175.679 -0.522 RESID 10 (E): CA 56.779 56.779 57.084 -0.305 RESID 10 (E): CB 26.449 26.449 28.436 -1.987 RESID 10 (E): H 8.749 8.749 8.610 0.139 RESID 11 (K): N 105.729 105.729 112.695 -6.966 RESID 11 (K): HA 3.403 3.403 3.943 -0.540 RESID 11 (K): C 175.543 175.543 175.510 0.033 RESID 11 (K): CA 58.554 58.554 57.756 0.798 RESID 11 (K): CB 30.177 30.177 31.440 -1.263 RESID 11 (K): H 7.931 7.931 8.495 -0.564 RESID 12 (V): N 123.753 123.753 120.655 3.098 RESID 12 (V): HA 4.417 4.417 4.290 0.127 RESID 12 (V): C 175.120 175.120 175.289 -0.169 RESID 12 (V): CA 61.772 61.772 60.983 0.789 RESID 12 (V): CB 34.281 34.281 34.638 -0.357 RESID 12 (V): H 7.901 7.901 7.273 0.628 RESID 13 (S): N 121.941 121.941 119.786 2.155 RESID 13 (S): HA 4.627 4.627 5.008 -0.381 RESID 13 (S): C 175.339 175.339 174.049 1.290 RESID 13 (S): CA 59.813 59.813 58.143 1.670 RESID 13 (S): CB 63.763 63.763 64.073 -0.310 RESID 13 (S): H 8.876 8.876 8.706 0.170 RESID 14 (G): N 113.199 113.199 113.162 0.037 RESID 14 (G): C 172.742 172.742 172.216 0.526 RESID 14 (G): CA 46.520 46.520 43.863 2.657 RESID 14 (G): H 8.277 8.277 9.352 -1.075 RESID 15 (I): N 123.240 123.240 119.485 3.755 RESID 15 (I): HA 4.810 4.810 4.484 0.326 RESID 15 (I): C 175.370 175.370 173.930 1.440 RESID 15 (I): CA 59.320 59.320 58.675 0.645 RESID 15 (I): CB 41.606 41.606 40.016 1.590 RESID 15 (I): H 8.298 8.298 8.630 -0.332 RESID 16 (I): N 127.865 127.865 128.326 -0.461 RESID 16 (I): HA 5.000 5.000 4.577 0.423 RESID 16 (I): C 173.119 173.119 174.107 -0.988 RESID 16 (I): CA 59.755 59.755 60.005 -0.251 RESID 16 (I): CB 41.868 41.868 39.594 2.274 RESID 16 (I): H 9.428 9.428 9.000 0.428 RESID 17 (A): N 127.742 127.742 131.843 -4.101 RESID 17 (A): HA 5.074 5.074 4.946 0.128 RESID 17 (A): C 176.203 176.203 176.308 -0.105 RESID 17 (A): CA 51.391 51.391 50.182 1.209 RESID 17 (A): CB 22.190 22.190 21.088 1.102 RESID 17 (A): H 8.966 8.966 8.772 0.194 RESID 18 (I): N 122.269 122.269 124.121 -1.852 RESID 18 (I): HA 4.621 4.621 4.212 0.409 RESID 18 (I): C 174.306 174.306 175.802 -1.496 RESID 18 (I): CA 60.500 60.500 61.425 -0.925 RESID 18 (I): CB 39.147 39.147 39.339 -0.192 RESID 18 (I): H 8.672 8.672 8.198 0.474 RESID 19 (N): N 127.575 127.575 124.799 2.776 RESID 19 (N): HA 5.062 5.062 4.793 0.269 RESID 19 (N): C 174.730 174.730 174.576 0.154 RESID 19 (N): CA 51.729 51.729 52.303 -0.575 RESID 19 (N): CB 39.496 39.496 40.032 -0.536 RESID 19 (N): H 9.350 9.350 8.993 0.357 RESID 20 (E): N 121.547 121.547 123.475 -1.928 RESID 20 (E): HA 4.677 4.677 4.144 0.533 RESID 20 (E): C 176.091 176.091 175.915 0.176 RESID 20 (E): CA 55.802 55.802 57.348 -1.546 RESID 20 (E): CB 30.672 30.672 29.990 0.682 RESID 20 (E): H 9.037 9.037 8.102 0.934 RESID 21 (D): N 121.086 121.086 116.536 4.550 RESID 21 (D): HA 4.629 4.629 4.679 -0.050 RESID 21 (D): C 175.651 175.651 176.191 -0.540 RESID 21 (D): CA 55.499 55.499 54.860 0.639 RESID 21 (D): CB 40.550 40.550 40.809 -0.259 RESID 21 (D): H 8.706 8.706 8.272 0.434 RESID 22 (V): N 113.108 113.108 116.930 -3.822 RESID 22 (V): HA 4.316 4.316 4.284 0.032 RESID 22 (V): C 173.407 173.407 175.047 -1.640 RESID 22 (V): CA 59.153 59.153 60.244 -1.091 RESID 22 (V): CB 34.029 34.029 33.503 0.526 RESID 22 (V): H 6.819 6.819 7.349 -0.530 RESID 23 (S): N 115.009 115.009 113.670 1.339 RESID 23 (S): HA 4.735 4.735 4.551 0.184 RESID 23 (S): CA 53.848 53.848 57.363 -3.515 RESID 23 (S): CB 64.810 64.810 63.123 1.687 RESID 23 (S): H 8.032 8.032 8.115 -0.083 RESID 24 (P): HA 4.784 4.784 4.333 0.451 RESID 24 (P): C 174.825 174.825 176.158 -1.333 RESID 24 (P): CA 62.848 62.848 62.455 0.394 RESID 24 (P): CB 34.801 34.801 32.350 2.451 RESID 25 (A): N 120.477 120.477 122.084 -1.607 RESID 25 (A): HA 4.515 4.515 4.279 0.236 RESID 25 (A): C 175.878 175.878 176.583 -0.705 RESID 25 (A): CA 52.608 52.608 52.277 0.331 RESID 25 (A): CB 20.454 20.454 20.234 0.220 RESID 25 (A): H 8.013 8.013 8.171 -0.158 RESID 26 (E): N 115.417 115.417 115.056 0.361 RESID 26 (E): HA 5.071 5.071 5.124 -0.053 RESID 26 (E): C 174.599 174.599 174.443 0.156 RESID 26 (E): CA 53.987 53.987 55.631 -1.644 RESID 26 (E): CB 34.265 34.265 34.813 -0.548 RESID 26 (E): H 7.821 7.821 7.959 -0.138 RESID 27 (L): N 124.622 124.622 123.821 0.801 RESID 27 (L): HA 5.038 5.038 4.789 0.249 RESID 27 (L): C 174.704 174.704 174.719 -0.015 RESID 27 (L): CA 53.757 53.757 53.584 0.173 RESID 27 (L): CB 45.646 45.646 45.461 0.185 RESID 27 (L): H 8.863 8.863 9.199 -0.336 RESID 28 (T): N 121.755 121.755 120.333 1.422 RESID 28 (T): HA 5.152 5.152 4.930 0.222 RESID 28 (T): C 172.573 172.573 173.099 -0.526 RESID 28 (T): CA 61.452 61.452 61.978 -0.526 RESID 28 (T): CB 71.480 71.480 69.921 1.559 RESID 28 (T): H 9.276 9.276 8.050 1.226 RESID 29 (W): N 128.764 128.764 130.864 -2.100 RESID 29 (W): HA 5.448 5.448 5.156 0.292 RESID 29 (W): C 173.881 173.881 174.321 -0.440 RESID 29 (W): CA 55.790 55.790 56.278 -0.488 RESID 29 (W): CB 32.330 32.330 31.093 1.237 RESID 29 (W): H 9.383 9.383 9.613 -0.230 RESID 30 (R): N 126.417 126.417 129.350 -2.933 RESID 30 (R): HA 4.807 4.807 4.566 0.241 RESID 30 (R): C 174.712 174.712 175.227 -0.515 RESID 30 (R): CA 53.468 53.468 53.876 -0.408 RESID 30 (R): CB 33.818 33.818 33.566 0.252 RESID 30 (R): H 7.579 7.579 9.118 -1.539 RESID 31 (S): N 118.415 118.415 122.039 -3.624 RESID 31 (S): HA 4.480 4.480 3.679 0.801 RESID 31 (S): C 176.360 176.360 175.251 1.109 RESID 31 (S): CA 58.070 58.070 60.158 -2.088 RESID 31 (S): CB 64.272 64.272 63.386 0.886 RESID 31 (S): H 8.078 8.078 8.813 -0.735 RESID 32 (T): N 119.175 119.175 118.646 0.529 RESID 32 (T): HA 3.847 3.847 4.084 -0.237 RESID 32 (T): C 175.602 175.602 175.402 0.200 RESID 32 (T): CA 66.265 66.265 65.472 0.793 RESID 32 (T): CB 68.557 68.557 68.839 -0.282 RESID 32 (T): H 8.520 8.520 8.516 0.004 RESID 33 (D): N 117.286 117.286 119.684 -2.398 RESID 33 (D): HA 4.617 4.617 4.641 -0.024 RESID 33 (D): C 177.056 177.056 176.685 0.371 RESID 33 (D): CA 54.225 54.225 54.887 -0.662 RESID 33 (D): CB 40.878 40.878 41.300 -0.422 RESID 33 (D): H 8.223 8.223 8.333 -0.110 RESID 34 (G): N 109.197 109.197 106.617 2.580 RESID 34 (G): C 173.762 173.762 174.339 -0.577 RESID 34 (G): CA 45.399 45.399 45.447 -0.048 RESID 34 (G): H 7.914 7.914 8.202 -0.288 RESID 35 (D): N 118.081 118.081 119.162 -1.081 RESID 35 (D): HA 4.519 4.519 4.647 -0.128 RESID 35 (D): C 175.366 175.366 176.610 -1.244 RESID 35 (D): CA 54.860 54.860 54.691 0.169 RESID 35 (D): CB 40.973 40.973 41.163 -0.189 RESID 35 (D): H 8.238 8.238 8.499 -0.261 RESID 36 (K): N 120.362 120.362 116.204 4.158 RESID 36 (K): HA 4.834 4.834 4.419 0.415 RESID 36 (K): C 174.568 174.568 173.703 0.865 RESID 36 (K): CA 55.536 55.536 55.662 -0.126 RESID 36 (K): CB 35.779 35.779 34.934 0.845 RESID 36 (K): H 7.749 7.749 7.729 0.020 RESID 37 (V): N 121.758 121.758 119.600 2.158 RESID 37 (V): HA 5.271 5.271 5.189 0.082 RESID 37 (V): C 175.209 175.209 173.931 1.278 RESID 37 (V): CA 60.263 60.263 60.395 -0.132 RESID 37 (V): CB 35.983 35.983 34.908 1.075 RESID 37 (V): H 8.526 8.526 8.341 0.185 RESID 38 (H): N 126.087 126.087 127.134 -1.047 RESID 38 (H): HA 5.021 5.021 4.948 0.073 RESID 38 (H): C 173.116 173.116 174.328 -1.212 RESID 38 (H): CA 55.808 55.808 54.900 0.908 RESID 38 (H): CB 32.983 32.983 32.403 0.580 RESID 38 (H): H 9.633 9.633 9.608 0.025 RESID 39 (T): N 124.455 124.455 120.190 4.265 RESID 39 (T): HA 5.155 5.155 5.191 -0.036 RESID 39 (T): C 173.102 173.102 173.665 -0.563 RESID 39 (T): CA 61.637 61.637 61.246 0.391 RESID 39 (T): CB 70.716 70.716 69.784 0.932 RESID 39 (T): H 8.415 8.415 8.603 -0.188 RESID 40 (V): N 126.066 126.066 123.655 2.411 RESID 40 (V): HA 3.953 3.953 4.126 -0.173 RESID 40 (V): C 174.693 174.693 173.838 0.855 RESID 40 (V): CA 60.348 60.348 60.585 -0.237 RESID 40 (V): CB 34.274 34.274 35.843 -1.569 RESID 40 (V): H 9.387 9.387 9.162 0.226 RESID 41 (V): N 129.775 129.775 128.508 1.267 RESID 41 (V): HA 3.988 3.988 4.383 -0.395 RESID 41 (V): C 179.424 179.424 176.897 2.527 RESID 41 (V): CA 63.744 63.744 59.787 3.957 RESID 41 (V): CB 30.951 30.951 30.266 0.685 RESID 41 (V): H 9.021 9.021 8.880 0.141 RESID 42 (L): N 129.645 129.645 127.616 2.029 RESID 42 (L): HA 3.973 3.973 4.081 -0.108 RESID 42 (L): C 176.259 176.259 178.071 -1.812 RESID 42 (L): CA 58.643 58.643 57.432 1.211 RESID 42 (L): CB 40.828 40.828 41.464 -0.636 RESID 42 (L): H 9.147 9.147 8.465 0.682 RESID 43 (S): N 110.158 110.158 111.346 -1.188 RESID 43 (S): HA 4.310 4.310 4.324 -0.014 RESID 43 (S): C 175.263 175.263 176.303 -1.040 RESID 43 (S): CA 59.620 59.620 60.953 -1.333 RESID 43 (S): CB 61.543 61.543 63.596 -2.053 RESID 43 (S): H 7.006 7.006 8.430 -1.424 RESID 44 (T): N 110.206 110.206 115.076 -4.870 RESID 44 (T): HA 4.504 4.504 4.177 0.327 RESID 44 (T): C 173.489 173.489 175.519 -2.030 RESID 44 (T): CA 62.024 62.024 64.301 -2.277 RESID 44 (T): CB 69.805 69.805 68.958 0.847 RESID 44 (T): H 7.571 7.571 7.766 -0.195 RESID 45 (I): N 120.322 120.322 123.140 -2.818 RESID 45 (I): HA 4.267 4.267 4.243 0.024 RESID 45 (I): C 174.103 174.103 176.298 -2.195 RESID 45 (I): CA 57.970 57.970 61.418 -3.448 RESID 45 (I): CB 36.560 36.560 36.114 0.446 RESID 45 (I): H 6.975 6.975 8.037 -1.062 RESID 46 (D): N 126.492 126.492 128.326 -1.834 RESID 46 (D): HA 4.711 4.711 4.382 0.329 RESID 46 (D): C 175.431 175.431 175.460 -0.029 RESID 46 (D): CA 54.833 54.833 56.764 -1.931 RESID 46 (D): CB 44.535 44.535 41.926 2.608 RESID 46 (D): H 9.262 9.262 8.867 0.395 RESID 47 (K): N 112.726 112.726 112.361 0.365 RESID 47 (K): HA 4.707 4.707 4.436 0.271 RESID 47 (K): C 172.673 172.673 173.789 -1.116 RESID 47 (K): CA 54.821 54.821 55.177 -0.356 RESID 47 (K): CB 36.609 36.609 34.316 2.293 RESID 47 (K): H 7.572 7.572 7.364 0.208 RESID 48 (L): N 124.840 124.840 122.307 2.533 RESID 48 (L): HA 5.051 5.051 4.914 0.137 RESID 48 (L): C 173.965 173.965 175.636 -1.671 RESID 48 (L): CA 53.020 53.020 54.239 -1.219 RESID 48 (L): CB 45.564 45.564 43.441 2.123 RESID 48 (L): H 9.013 9.013 8.502 0.511 RESID 49 (Q): N 121.648 121.648 126.803 -5.155 RESID 49 (Q): HA 5.518 5.518 4.708 0.810 RESID 49 (Q): C 174.700 174.700 173.947 0.753 RESID 49 (Q): CA 53.599 53.599 54.779 -1.180 RESID 49 (Q): CB 34.026 34.026 32.699 1.327 RESID 49 (Q): H 9.260 9.260 9.322 -0.062 RESID 50 (A): N 122.020 122.020 125.866 -3.846 RESID 50 (A): HA 5.747 5.747 5.029 0.718 RESID 50 (A): C 177.167 177.167 176.790 0.377 RESID 50 (A): CA 50.592 50.592 51.154 -0.562 RESID 50 (A): CB 24.363 24.363 22.060 2.303 RESID 50 (A): H 9.286 9.286 8.445 0.841 RESID 51 (T): N 114.222 114.222 115.539 -1.317 RESID 51 (T): HA 4.735 4.735 4.381 0.354 RESID 51 (T): CA 59.228 59.228 61.767 -2.539 RESID 51 (T): CB 67.954 67.954 68.367 -0.413 RESID 51 (T): H 8.340 8.340 8.913 -0.573 RESID 52 (P): HA 4.570 4.570 4.587 -0.017 RESID 52 (P): C 178.621 178.621 177.414 1.207 RESID 52 (P): CA 62.428 62.428 62.449 -0.021 RESID 52 (P): CB 32.719 32.719 32.623 0.096 RESID 53 (A): N 126.566 126.566 123.174 3.392 RESID 53 (A): HA 4.055 4.055 4.110 -0.055 RESID 53 (A): C 177.578 177.578 179.025 -1.447 RESID 53 (A): CA 54.820 54.820 54.536 0.284 RESID 53 (A): CB 17.857 17.857 18.462 -0.605 RESID 53 (A): H 9.109 9.109 8.450 0.659 RESID 54 (S): N 107.184 107.184 111.479 -4.295 RESID 54 (S): HA 4.235 4.235 4.352 -0.117 RESID 54 (S): C 174.838 174.838 174.383 0.455 RESID 54 (S): CA 58.116 58.116 59.551 -1.435 RESID 54 (S): CB 63.021 63.021 63.147 -0.126 RESID 54 (S): H 7.595 7.595 8.107 -0.512 RESID 55 (S): N 117.098 117.098 117.635 -0.537 RESID 55 (S): HA 4.484 4.484 4.565 -0.081 RESID 55 (S): C 174.833 174.833 174.873 -0.040 RESID 55 (S): CA 57.510 57.510 57.844 -0.334 RESID 55 (S): CB 64.121 64.121 64.490 -0.369 RESID 55 (S): H 7.613 7.613 7.567 0.046 RESID 56 (E): N 125.258 125.258 125.015 0.243 RESID 56 (E): HA 4.129 4.129 4.057 0.072 RESID 56 (E): C 177.852 177.852 176.584 1.268 RESID 56 (E): CA 57.612 57.612 58.538 -0.926 RESID 56 (E): CB 29.424 29.424 30.030 -0.606 RESID 56 (E): H 8.849 8.849 8.932 -0.083 RESID 57 (K): N 119.058 119.058 120.249 -1.191 RESID 57 (K): HA 4.299 4.299 4.316 -0.017 RESID 57 (K): C 175.699 175.699 175.808 -0.109 RESID 57 (K): CA 55.645 55.645 55.497 0.148 RESID 57 (K): CB 33.270 33.270 31.383 1.887 RESID 57 (K): H 8.060 8.060 7.969 0.091 RESID 58 (M): N 123.967 123.967 123.436 0.531 RESID 58 (M): HA 4.345 4.345 4.636 -0.291 RESID 58 (M): C 174.213 174.213 175.250 -1.037 RESID 58 (M): CA 55.170 55.170 54.887 0.283 RESID 58 (M): CB 35.330 35.330 31.811 3.519 RESID 58 (M): H 8.828 8.828 8.060 0.768 RESID 59 (M): N 120.929 120.929 122.227 -1.298 RESID 59 (M): HA 5.905 5.905 5.385 0.520 RESID 59 (M): C 174.521 174.521 174.170 0.351 RESID 59 (M): CA 55.038 55.038 55.413 -0.375 RESID 59 (M): CB 39.549 39.549 38.080 1.470 RESID 59 (M): H 8.528 8.528 9.361 -0.833 RESID 60 (L): N 117.623 117.623 120.048 -2.425 RESID 60 (L): HA 5.665 5.665 5.249 0.416 RESID 60 (L): C 175.763 175.763 175.255 0.508 RESID 60 (L): CA 53.185 53.185 53.774 -0.589 RESID 60 (L): CB 47.561 47.561 45.800 1.761 RESID 60 (L): H 9.052 9.052 9.666 -0.614 RESID 61 (R): N 120.407 120.407 120.967 -0.560 RESID 61 (R): HA 5.471 5.471 5.730 -0.259 RESID 61 (R): C 173.286 173.286 173.868 -0.582 RESID 61 (R): CA 54.931 54.931 54.992 -0.061 RESID 61 (R): CB 35.335 35.335 35.387 -0.052 RESID 61 (R): H 9.180 9.180 9.552 -0.372 RESID 62 (L): N 126.471 126.471 125.191 1.280 RESID 62 (L): HA 5.198 5.198 5.250 -0.052 RESID 62 (L): C 175.447 175.447 176.009 -0.562 RESID 62 (L): CA 54.408 54.408 54.315 0.093 RESID 62 (L): CB 43.433 43.433 44.788 -1.355 RESID 62 (L): H 9.203 9.203 9.375 -0.172 RESID 63 (I): N 123.282 123.282 123.532 -0.250 RESID 63 (I): HA 4.697 4.697 4.221 0.476 RESID 63 (I): C 176.525 176.525 176.515 0.010 RESID 63 (I): CA 59.676 59.676 59.585 0.091 RESID 63 (I): CB 38.705 38.705 38.151 0.554 RESID 63 (I): H 8.983 8.983 8.896 0.087 RESID 64 (G): N 115.647 115.647 110.357 5.290 RESID 64 (G): C 172.300 172.300 172.840 -0.540 RESID 64 (G): CA 45.662 45.662 44.053 1.609 RESID 64 (G): H 9.372 9.372 8.888 0.484 RESID 65 (K): N 119.107 119.107 126.863 -7.756 RESID 65 (K): HA 4.306 4.306 4.219 0.087 RESID 65 (K): C 177.404 177.404 175.959 1.445 RESID 65 (K): CA 56.501 56.501 57.162 -0.661 RESID 65 (K): CB 34.418 34.418 32.665 1.753 RESID 65 (K): H 8.289 8.289 7.869 0.420 RESID 66 (V): N 122.231 122.231 122.872 -0.641 RESID 66 (V): HA 4.079 4.079 4.201 -0.122 RESID 66 (V): C 175.253 175.253 175.914 -0.661 RESID 66 (V): CA 62.136 62.136 61.706 0.430 RESID 66 (V): CB 33.284 33.284 33.889 -0.605 RESID 66 (V): H 8.607 8.607 8.244 0.363 RESID 67 (D): N 125.538 125.538 126.163 -0.625 RESID 67 (D): HA 4.699 4.699 4.878 -0.179 RESID 67 (D): C 176.601 176.601 176.665 -0.064 RESID 67 (D): CA 53.058 53.058 54.210 -1.152 RESID 67 (D): CB 40.872 40.872 40.148 0.724 RESID 67 (D): H 8.457 8.457 8.673 -0.216 RESID 68 (E): N 124.433 124.433 119.484 4.949 RESID 68 (E): HA 4.124 4.124 4.089 0.035 RESID 68 (E): C 177.344 177.344 177.000 0.344 RESID 68 (E): CA 57.635 57.635 58.496 -0.861 RESID 68 (E): CB 29.680 29.680 29.194 0.486 RESID 68 (E): H 8.712 8.712 8.335 0.377 RESID 69 (S): N 115.596 115.596 114.366 1.230 RESID 69 (S): HA 4.328 4.328 4.242 0.086 RESID 69 (S): C 175.180 175.180 175.282 -0.102 RESID 69 (S): CA 60.146 60.146 60.244 -0.098 RESID 69 (S): CB 63.383 63.383 63.039 0.344 RESID 69 (S): H 8.467 8.467 7.969 0.498 RESID 70 (K): N 121.738 121.738 119.458 2.280 RESID 70 (K): HA 4.406 4.406 4.218 0.188 RESID 70 (K): C 176.165 176.165 176.313 -0.148 RESID 70 (K): CA 55.410 55.410 56.739 -1.329 RESID 70 (K): CB 32.500 32.500 33.060 -0.560 RESID 70 (K): H 7.675 7.675 7.532 0.143 RESID 71 (K): N 121.087 121.087 117.571 3.516 RESID 71 (K): HA 4.408 4.408 4.072 0.336 RESID 71 (K): C 176.134 176.134 175.621 0.513 RESID 71 (K): CA 56.605 56.605 57.136 -0.531 RESID 71 (K): CB 33.283 33.283 31.566 1.717 RESID 71 (K): H 7.739 7.739 8.193 -0.454 RESID 72 (R): N 122.147 122.147 121.090 1.057 RESID 72 (R): HA 4.584 4.584 4.386 0.198 RESID 72 (R): C 175.217 175.217 176.051 -0.834 RESID 72 (R): CA 55.041 55.041 55.511 -0.470 RESID 72 (R): CB 32.354 32.354 32.485 -0.131 RESID 72 (R): H 8.402 8.402 8.425 -0.023 RESID 73 (K): N 121.242 121.242 118.935 2.307 RESID 73 (K): HA 4.899 4.899 4.703 0.196 RESID 73 (K): C 176.966 176.966 175.185 1.781 RESID 73 (K): CA 55.365 55.365 54.621 0.744 RESID 73 (K): CB 34.631 34.631 34.699 -0.068 RESID 73 (K): H 8.386 8.386 8.255 0.131 RESID 74 (D): N 122.007 122.007 118.167 3.840 RESID 74 (D): HA 4.651 4.651 4.961 -0.310 RESID 74 (D): C 177.401 177.401 176.669 0.732 RESID 74 (D): CA 52.840 52.840 52.321 0.519 RESID 74 (D): CB 41.008 41.008 43.149 -2.141 RESID 74 (D): H 8.559 8.559 8.245 0.314 RESID 75 (N): N 116.263 116.263 118.910 -2.647 RESID 75 (N): HA 4.535 4.535 4.569 -0.034 RESID 75 (N): C 175.944 175.944 175.419 0.525 RESID 75 (N): CA 54.877 54.877 54.999 -0.122 RESID 75 (N): CB 38.110 38.110 38.475 -0.365 RESID 75 (N): H 8.414 8.414 8.553 -0.139 RESID 76 (E): N 118.940 118.940 117.331 1.609 RESID 76 (E): HA 4.393 4.393 4.503 -0.110 RESID 76 (E): C 176.512 176.512 176.081 0.431 RESID 76 (E): CA 56.166 56.166 55.276 0.890 RESID 76 (E): CB 30.010 30.010 28.458 1.552 RESID 76 (E): H 8.133 8.133 7.959 0.174 RESID 77 (G): N 108.056 108.056 108.732 -0.676 RESID 77 (G): C 174.193 174.193 173.995 0.198 RESID 77 (G): CA 45.287 45.287 45.810 -0.523 RESID 77 (G): H 8.083 8.083 8.026 0.057 RESID 78 (N): N 119.896 119.896 116.848 3.048 RESID 78 (N): HA 4.742 4.742 4.537 0.205 RESID 78 (N): C 175.006 175.006 174.913 0.093 RESID 78 (N): CA 52.827 52.827 53.928 -1.101 RESID 78 (N): CB 38.996 38.996 39.321 -0.325 RESID 78 (N): H 8.537 8.537 8.054 0.483 RESID 79 (E): N 121.648 121.648 118.733 2.915 RESID 79 (E): HA 4.471 4.471 4.824 -0.353 RESID 79 (E): C 176.268 176.268 176.256 0.012 RESID 79 (E): CA 56.610 56.610 55.468 1.142 RESID 79 (E): CB 30.307 30.307 31.232 -0.925 RESID 79 (E): H 8.674 8.674 8.515 0.159 RESID 80 (V): N 124.083 124.083 125.373 -1.290 RESID 80 (V): HA 4.248 4.248 4.048 0.200 RESID 80 (V): C 175.537 175.537 176.062 -0.525 RESID 80 (V): CA 61.465 61.465 63.319 -1.854 RESID 80 (V): CB 33.553 33.553 32.669 0.884 RESID 80 (V): H 8.554 8.554 8.877 -0.323 RESID 81 (V): N 126.640 126.640 119.391 7.249 RESID 81 (V): HA 4.427 4.427 3.825 0.602 RESID 81 (V): CA 59.605 59.605 61.910 -2.305 RESID 81 (V): CB 32.876 32.876 31.886 0.990 RESID 81 (V): H 8.390 8.390 8.072 0.318 RESID 82 (P): HA 4.427 4.427 4.334 0.093 RESID 82 (P): C 176.034 176.034 175.871 0.163 RESID 82 (P): CA 62.710 62.710 63.381 -0.671 RESID 82 (P): CB 32.352 32.352 32.457 -0.105 RESID 83 (K): N 121.719 121.719 121.133 0.586 RESID 83 (K): HA 4.548 4.548 4.528 0.020 RESID 83 (K): CA 53.856 53.856 53.906 -0.050 RESID 83 (K): CB 32.330 32.330 32.159 0.171 RESID 83 (K): H 8.308 8.308 8.152 0.156 RESID 84 (P): HA 4.296 4.296 4.561 -0.265 RESID 84 (P): C 176.773 176.773 176.426 0.347 RESID 84 (P): CA 62.556 62.556 62.637 -0.081 RESID 84 (P): CB 32.618 32.618 32.079 0.539 RESID 85 (Q): N 121.395 121.395 123.918 -2.523 RESID 85 (Q): HA 4.141 4.141 4.346 -0.205 RESID 85 (Q): C 174.940 174.940 175.076 -0.136 RESID 85 (Q): CA 56.062 56.062 55.966 0.096 RESID 85 (Q): CB 29.730 29.730 30.172 -0.442 RESID 85 (Q): H 8.464 8.464 8.459 0.005 RESID 86 (R): N 121.035 121.035 119.045 1.990 RESID 86 (R): HA 5.127 5.127 4.696 0.431 RESID 86 (R): C 175.052 175.052 174.982 0.070 RESID 86 (R): CA 54.534 54.534 55.166 -0.631 RESID 86 (R): CB 33.333 33.333 33.489 -0.156 RESID 86 (R): H 8.248 8.248 8.398 -0.150 RESID 87 (H): N 120.780 120.780 122.462 -1.682 RESID 87 (H): HA 4.682 4.682 4.495 0.187 RESID 87 (H): C 173.558 173.558 173.348 0.210 RESID 87 (H): CA 54.192 54.192 54.709 -0.517 RESID 87 (H): CB 33.054 33.054 30.545 2.509 RESID 87 (H): H 8.659 8.659 8.945 -0.286 RESID 88 (M): N 126.780 126.780 123.787 2.993 RESID 88 (M): HA 5.283 5.283 4.716 0.567 RESID 88 (M): C 173.297 173.297 173.228 0.069 RESID 88 (M): CA 54.835 54.835 54.311 0.524 RESID 88 (M): CB 35.794 35.794 34.898 0.896 RESID 88 (M): H 8.710 8.710 7.989 0.721 RESID 89 (F): N 122.543 122.543 123.772 -1.229 RESID 89 (F): HA 5.195 5.195 5.339 -0.144 RESID 89 (F): C 174.410 174.410 174.874 -0.464 RESID 89 (F): CA 56.379 56.379 55.163 1.216 RESID 89 (F): CB 44.189 44.189 40.960 3.229 RESID 89 (F): H 8.969 8.969 9.554 -0.585 RESID 90 (S): N 116.192 116.192 119.634 -3.442 RESID 90 (S): HA 5.696 5.696 4.814 0.882 RESID 90 (S): C 173.030 173.030 173.991 -0.961 RESID 90 (S): CA 56.771 56.771 58.450 -1.679 RESID 90 (S): CB 64.961 64.961 63.309 1.652 RESID 90 (S): H 8.657 8.657 8.537 0.120 RESID 91 (F): N 120.710 120.710 124.968 -4.258 RESID 91 (F): HA 4.887 4.887 4.613 0.274 RESID 91 (F): C 174.442 174.442 175.566 -1.124 RESID 91 (F): CA 57.425 57.425 58.254 -0.829 RESID 91 (F): CB 43.392 43.392 40.354 3.038 RESID 91 (F): H 9.001 9.001 8.385 0.616 RESID 92 (N): N 115.967 115.967 120.205 -4.238 RESID 92 (N): HA 5.107 5.107 4.780 0.327 RESID 92 (N): C 174.835 174.835 173.898 0.937 RESID 92 (N): CA 52.251 52.251 53.209 -0.958 RESID 92 (N): CB 39.889 39.889 38.810 1.079 RESID 92 (N): H 9.093 9.093 8.823 0.270 RESID 93 (N): N 118.401 118.401 117.257 1.144 RESID 93 (N): HA 4.922 4.922 4.765 0.157 RESID 93 (N): C 174.524 174.524 174.353 0.171 RESID 93 (N): CA 53.013 53.013 53.516 -0.503 RESID 93 (N): CB 41.761 41.761 39.921 1.840 RESID 93 (N): H 7.252 7.252 8.018 -0.766 RESID 94 (R): N 129.175 129.175 124.275 4.900 RESID 94 (R): HA 3.865 3.865 4.050 -0.185 RESID 94 (R): C 176.797 176.797 177.391 -0.594 RESID 94 (R): CA 59.483 59.483 58.833 0.650 RESID 94 (R): CB 30.129 30.129 29.840 0.289 RESID 94 (R): H 9.309 9.309 8.923 0.386 RESID 95 (T): N 115.594 115.594 113.977 1.617 RESID 95 (T): HA 4.021 4.021 4.123 -0.102 RESID 95 (T): C 176.735 176.735 176.300 0.435 RESID 95 (T): CA 66.430 66.430 66.865 -0.435 RESID 95 (T): CB 68.357 68.357 68.568 -0.211 RESID 95 (T): H 7.973 7.973 8.212 -0.239 RESID 96 (V): N 121.833 121.833 121.900 -0.067 RESID 96 (V): HA 3.783 3.783 3.648 0.135 RESID 96 (V): C 177.561 177.561 177.760 -0.199 RESID 96 (V): CA 66.125 66.125 66.855 -0.730 RESID 96 (V): CB 32.201 32.201 31.635 0.566 RESID 96 (V): H 7.565 7.565 7.619 -0.054 RESID 97 (M): N 117.429 117.429 117.959 -0.530 RESID 97 (M): HA 4.551 4.551 3.355 1.196 RESID 97 (M): C 177.257 177.257 177.610 -0.353 RESID 97 (M): CA 59.753 59.753 58.360 1.393 RESID 97 (M): CB 32.515 32.515 31.481 1.034 RESID 97 (M): H 7.336 7.336 8.021 -0.685 RESID 98 (D): N 118.159 118.159 120.131 -1.972 RESID 98 (D): HA 4.315 4.315 4.297 0.018 RESID 98 (D): C 178.771 178.771 178.205 0.566 RESID 98 (D): CA 57.604 57.604 57.033 0.570 RESID 98 (D): CB 39.664 39.664 40.899 -1.235 RESID 98 (D): H 8.712 8.712 8.224 0.488 RESID 99 (N): N 120.354 120.354 117.006 3.348 RESID 99 (N): HA 4.480 4.480 4.585 -0.105 RESID 99 (N): C 178.232 178.232 177.469 0.763 RESID 99 (N): CA 56.300 56.300 55.333 0.967 RESID 99 (N): CB 38.448 38.448 39.082 -0.634 RESID 99 (N): H 8.084 8.084 7.796 0.288 RESID 100 (I): N 120.990 120.990 122.232 -1.242 RESID 100 (I): HA 3.637 3.637 3.930 -0.293 RESID 100 (I): C 177.463 177.463 177.772 -0.309 RESID 100 (I): CA 62.773 62.773 63.903 -1.130 RESID 100 (I): CB 35.467 35.467 37.653 -2.186 RESID 100 (I): H 8.017 8.017 8.540 -0.523 RESID 101 (K): N 120.814 120.814 119.547 1.267 RESID 101 (K): HA 3.635 3.635 3.847 -0.212 RESID 101 (K): C 177.365 177.365 179.083 -1.718 RESID 101 (K): CA 60.636 60.636 59.947 0.689 RESID 101 (K): CB 32.991 32.991 32.089 0.902 RESID 101 (K): H 8.944 8.944 8.313 0.631 RESID 102 (M): N 116.514 116.514 115.353 1.161 RESID 102 (M): HA 4.209 4.209 4.311 -0.102 RESID 102 (M): C 178.925 178.925 177.966 0.959 RESID 102 (M): CA 58.720 58.720 58.864 -0.144 RESID 102 (M): CB 32.299 32.299 32.754 -0.455 RESID 102 (M): H 8.123 8.123 7.583 0.540 RESID 103 (T): N 118.583 118.583 116.432 2.151 RESID 103 (T): HA 3.882 3.882 4.251 -0.369 RESID 103 (T): C 176.474 176.474 176.503 -0.029 RESID 103 (T): CA 66.489 66.489 65.371 1.118 RESID 103 (T): CB 67.864 67.864 68.953 -1.089 RESID 103 (T): H 7.768 7.768 8.048 -0.280 RESID 104 (L): N 119.575 119.575 121.935 -2.360 RESID 104 (L): HA 3.882 3.882 4.050 -0.168 RESID 104 (L): C 177.935 177.935 178.401 -0.466 RESID 104 (L): CA 57.976 57.976 58.327 -0.351 RESID 104 (L): CB 42.322 42.322 41.880 0.442 RESID 104 (L): H 8.537 8.537 8.590 -0.053 RESID 105 (Q): N 119.463 119.463 117.074 2.389 RESID 105 (Q): HA 3.709 3.709 3.984 -0.275 RESID 105 (Q): C 178.507 178.507 177.970 0.537 RESID 105 (Q): CA 59.740 59.740 58.498 1.242 RESID 105 (Q): CB 28.639 28.639 28.332 0.307 RESID 105 (Q): H 8.736 8.736 7.832 0.904 RESID 106 (Q): N 118.984 118.984 119.679 -0.695 RESID 106 (Q): HA 3.976 3.976 4.094 -0.118 RESID 106 (Q): C 178.454 178.454 177.531 0.923 RESID 106 (Q): CA 59.018 59.018 58.350 0.668 RESID 106 (Q): CB 28.452 28.452 27.821 0.631 RESID 106 (Q): H 7.689 7.689 7.744 -0.055 RESID 107 (I): N 119.928 119.928 118.954 0.974 RESID 107 (I): HA 3.463 3.463 3.842 -0.379 RESID 107 (I): C 177.492 177.492 178.025 -0.533 RESID 107 (I): CA 65.442 65.442 64.022 1.420 RESID 107 (I): CB 39.495 39.495 38.287 1.208 RESID 107 (I): H 7.910 7.910 7.197 0.713 RESID 108 (I): N 117.958 117.958 121.216 -3.258 RESID 108 (I): HA 3.759 3.759 1.363 2.396 RESID 108 (I): C 178.625 178.625 177.844 0.781 RESID 108 (I): CA 65.579 65.579 64.499 1.080 RESID 108 (I): CB 38.252 38.252 36.472 1.780 RESID 108 (I): H 8.767 8.767 7.369 1.398 RESID 109 (S): N 113.450 113.450 114.745 -1.295 RESID 109 (S): HA 4.271 4.271 3.981 0.290 RESID 109 (S): C 175.966 175.966 176.770 -0.804 RESID 109 (S): CA 62.205 62.205 61.815 0.390 RESID 109 (S): CB 63.094 63.094 62.264 0.830 RESID 109 (S): H 7.797 7.797 8.162 -0.365 RESID 110 (R): N 120.739 120.739 121.141 -0.402 RESID 110 (R): HA 4.119 4.119 4.169 -0.050 RESID 110 (R): C 179.056 179.056 179.309 -0.253 RESID 110 (R): CA 58.820 58.820 59.109 -0.290 RESID 110 (R): CB 29.799 29.799 30.429 -0.630 RESID 110 (R): H 7.450 7.450 8.090 -0.640 RESID 111 (Y): N 117.972 117.972 118.921 -0.949 RESID 111 (Y): HA 4.706 4.706 4.321 0.385 RESID 111 (Y): C 177.853 177.853 177.949 -0.096 RESID 111 (Y): CA 58.613 58.613 57.774 0.839 RESID 111 (Y): CB 37.308 37.308 37.281 0.027 RESID 111 (Y): H 7.558 7.558 8.571 -1.013 RESID 112 (K): N 120.615 120.615 118.561 2.054 RESID 112 (K): HA 4.381 4.381 4.169 0.212 RESID 112 (K): C 177.893 177.893 177.926 -0.033 RESID 112 (K): CA 57.589 57.589 57.609 -0.020 RESID 112 (K): CB 32.603 32.603 32.013 0.590 RESID 112 (K): H 8.080 8.080 7.536 0.544 RESID 113 (D): N 120.325 120.325 120.047 0.278 RESID 113 (D): HA 4.644 4.644 4.481 0.163 RESID 113 (D): C 176.950 176.950 177.270 -0.320 RESID 113 (D): CA 55.263 55.263 55.962 -0.700 RESID 113 (D): CB 40.891 40.891 40.962 -0.071 RESID 113 (D): H 8.191 8.191 8.328 -0.137 RESID 114 (A): N 122.906 122.906 120.645 2.261 RESID 114 (A): HA 4.348 4.348 4.335 0.013 RESID 114 (A): C 178.055 178.055 177.969 0.086 RESID 114 (A): CA 53.174 53.174 52.134 1.040 RESID 114 (A): CB 19.100 19.100 19.398 -0.298 RESID 114 (A): H 7.900 7.900 7.718 0.182 N HA C CA CB H RESID 3 (H): 1.389 0.160 -0.472 -0.484 -0.172 0.141 RESID 4 (S): 0.638 0.375 0.284 -0.455 -1.379 0.172 RESID 5 (G): 1.237 ----- -1.000 -0.260 ----- -0.261 RESID 6 (A): 0.921 0.391 1.150 0.950 -0.793 0.063 RESID 7 (A): -2.027 0.236 1.320 1.079 2.187 0.287 RESID 8 (I): 5.757 -0.227 0.407 1.671 1.710 0.994 RESID 9 (F): 0.426 -0.066 0.109 1.161 -0.288 0.070 RESID 10 (E): 0.091 -0.538 -0.522 -0.305 -1.987 0.139 RESID 11 (K): -6.966 -0.540 0.033 0.798 -1.263 -0.564 RESID 12 (V): 3.098 0.127 -0.169 0.789 -0.357 0.628 RESID 13 (S): 2.155 -0.381 1.290 1.670 -0.310 0.170 RESID 14 (G): 0.037 ----- 0.526 2.657 ----- -1.075 RESID 15 (I): 3.755 0.326 1.440 0.645 1.590 -0.332 RESID 16 (I): -0.461 0.423 -0.988 -0.251 2.274 0.428 RESID 17 (A): -4.101 0.128 -0.105 1.209 1.102 0.194 RESID 18 (I): -1.852 0.409 -1.496 -0.925 -0.192 0.474 RESID 19 (N): 2.776 0.269 0.154 -0.575 -0.536 0.357 RESID 20 (E): -1.928 0.533 0.176 -1.546 0.682 0.934 RESID 21 (D): 4.550 -0.050 -0.540 0.639 -0.259 0.434 RESID 22 (V): -3.822 0.032 -1.640 -1.091 0.526 -0.530 RESID 23 (S): 1.339 0.184 ----- -3.515 1.687 -0.083 RESID 24 (P): ----- 0.451 -1.333 0.394 2.451 ----- RESID 25 (A): -1.607 0.236 -0.705 0.331 0.220 -0.158 RESID 26 (E): 0.361 -0.053 0.156 -1.644 -0.548 -0.138 RESID 27 (L): 0.801 0.249 -0.015 0.173 0.185 -0.336 RESID 28 (T): 1.422 0.222 -0.526 -0.526 1.559 1.226 RESID 29 (W): -2.100 0.292 -0.440 -0.488 1.237 -0.230 RESID 30 (R): -2.933 0.241 -0.515 -0.408 0.252 -1.539 RESID 31 (S): -3.624 0.801 1.109 -2.088 0.886 -0.735 RESID 32 (T): 0.529 -0.237 0.200 0.793 -0.282 0.004 RESID 33 (D): -2.398 -0.024 0.371 -0.662 -0.422 -0.110 RESID 34 (G): 2.580 ----- -0.577 -0.048 ----- -0.288 RESID 35 (D): -1.081 -0.128 -1.244 0.169 -0.189 -0.261 RESID 36 (K): 4.158 0.415 0.865 -0.126 0.845 0.020 RESID 37 (V): 2.158 0.082 1.278 -0.132 1.075 0.185 RESID 38 (H): -1.047 0.073 -1.212 0.908 0.580 0.025 RESID 39 (T): 4.265 -0.036 -0.563 0.391 0.932 -0.188 RESID 40 (V): 2.411 -0.173 0.855 -0.237 -1.569 0.226 RESID 41 (V): 1.267 -0.395 2.527 3.957 0.685 0.141 RESID 42 (L): 2.029 -0.108 -1.812 1.211 -0.636 0.682 RESID 43 (S): -1.188 -0.014 -1.040 -1.333 -2.053 -1.424 RESID 44 (T): -4.870 0.327 -2.030 -2.277 0.847 -0.195 RESID 45 (I): -2.818 0.024 -2.195 -3.448 0.446 -1.062 RESID 46 (D): -1.834 0.329 -0.029 -1.931 2.608 0.395 RESID 47 (K): 0.365 0.271 -1.116 -0.356 2.293 0.208 RESID 48 (L): 2.533 0.137 -1.671 -1.219 2.123 0.511 RESID 49 (Q): -5.155 0.810 0.753 -1.180 1.327 -0.062 RESID 50 (A): -3.846 0.718 0.377 -0.562 2.303 0.841 RESID 51 (T): -1.317 0.354 ----- -2.539 -0.413 -0.573 RESID 52 (P): ----- -0.017 1.207 -0.021 0.096 ----- RESID 53 (A): 3.392 -0.055 -1.447 0.284 -0.605 0.659 RESID 54 (S): -4.295 -0.117 0.455 -1.435 -0.126 -0.512 RESID 55 (S): -0.537 -0.081 -0.040 -0.334 -0.369 0.046 RESID 56 (E): 0.243 0.072 1.268 -0.926 -0.606 -0.083 RESID 57 (K): -1.191 -0.017 -0.109 0.148 1.887 0.091 RESID 58 (M): 0.531 -0.291 -1.037 0.283 3.519 0.768 RESID 59 (M): -1.298 0.520 0.351 -0.375 1.470 -0.833 RESID 60 (L): -2.425 0.416 0.508 -0.589 1.761 -0.614 RESID 61 (R): -0.560 -0.259 -0.582 -0.061 -0.052 -0.372 RESID 62 (L): 1.280 -0.052 -0.562 0.093 -1.355 -0.172 RESID 63 (I): -0.250 0.476 0.010 0.091 0.554 0.087 RESID 64 (G): 5.290 ----- -0.540 1.609 ----- 0.484 RESID 65 (K): -7.756 0.087 1.445 -0.661 1.753 0.420 RESID 66 (V): -0.641 -0.122 -0.661 0.430 -0.605 0.363 RESID 67 (D): -0.625 -0.179 -0.064 -1.152 0.724 -0.216 RESID 68 (E): 4.949 0.035 0.344 -0.861 0.486 0.377 RESID 69 (S): 1.230 0.086 -0.102 -0.098 0.344 0.498 RESID 70 (K): 2.280 0.188 -0.148 -1.329 -0.560 0.143 RESID 71 (K): 3.516 0.336 0.513 -0.531 1.717 -0.454 RESID 72 (R): 1.057 0.198 -0.834 -0.470 -0.131 -0.023 RESID 73 (K): 2.307 0.196 1.781 0.744 -0.068 0.131 RESID 74 (D): 3.840 -0.310 0.732 0.519 -2.141 0.314 RESID 75 (N): -2.647 -0.034 0.525 -0.122 -0.365 -0.139 RESID 76 (E): 1.609 -0.110 0.431 0.890 1.552 0.174 RESID 77 (G): -0.676 ----- 0.198 -0.523 ----- 0.057 RESID 78 (N): 3.048 0.205 0.093 -1.101 -0.325 0.483 RESID 79 (E): 2.915 -0.353 0.012 1.142 -0.925 0.159 RESID 80 (V): -1.290 0.200 -0.525 -1.854 0.884 -0.323 RESID 81 (V): 7.249 0.602 ----- -2.305 0.990 0.318 RESID 82 (P): ----- 0.093 0.163 -0.671 -0.105 ----- RESID 83 (K): 0.586 0.020 ----- -0.050 0.171 0.156 RESID 84 (P): ----- -0.265 0.347 -0.081 0.539 ----- RESID 85 (Q): -2.523 -0.205 -0.136 0.096 -0.442 0.005 RESID 86 (R): 1.990 0.431 0.070 -0.631 -0.156 -0.150 RESID 87 (H): -1.682 0.187 0.210 -0.517 2.509 -0.286 RESID 88 (M): 2.993 0.567 0.069 0.524 0.896 0.721 RESID 89 (F): -1.229 -0.144 -0.464 1.216 3.229 -0.585 RESID 90 (S): -3.442 0.882 -0.961 -1.679 1.652 0.120 RESID 91 (F): -4.258 0.274 -1.124 -0.829 3.038 0.616 RESID 92 (N): -4.238 0.327 0.937 -0.958 1.079 0.270 RESID 93 (N): 1.144 0.157 0.171 -0.503 1.840 -0.766 RESID 94 (R): 4.900 -0.185 -0.594 0.650 0.289 0.386 RESID 95 (T): 1.617 -0.102 0.435 -0.435 -0.211 -0.239 RESID 96 (V): -0.067 0.135 -0.199 -0.730 0.566 -0.054 RESID 97 (M): -0.530 1.196 -0.353 1.393 1.034 -0.685 RESID 98 (D): -1.972 0.018 0.566 0.570 -1.235 0.488 RESID 99 (N): 3.348 -0.105 0.763 0.967 -0.634 0.288 RESID 100 (I): -1.242 -0.293 -0.309 -1.130 -2.186 -0.523 RESID 101 (K): 1.267 -0.212 -1.718 0.689 0.902 0.631 RESID 102 (M): 1.161 -0.102 0.959 -0.144 -0.455 0.540 RESID 103 (T): 2.151 -0.369 -0.029 1.118 -1.089 -0.280 RESID 104 (L): -2.360 -0.168 -0.466 -0.351 0.442 -0.053 RESID 105 (Q): 2.389 -0.275 0.537 1.242 0.307 0.904 RESID 106 (Q): -0.695 -0.118 0.923 0.668 0.631 -0.055 RESID 107 (I): 0.974 -0.379 -0.533 1.420 1.208 0.713 RESID 108 (I): -3.258 2.396 0.781 1.080 1.780 1.398 RESID 109 (S): -1.295 0.290 -0.804 0.390 0.830 -0.365 RESID 110 (R): -0.402 -0.050 -0.253 -0.290 -0.630 -0.640 RESID 111 (Y): -0.949 0.385 -0.096 0.839 0.027 -1.013 RESID 112 (K): 2.054 0.212 -0.033 -0.020 0.590 0.544 RESID 113 (D): 0.278 0.163 -0.320 -0.700 -0.071 -0.137 RESID 114 (A): 2.261 0.013 0.086 1.040 -0.298 0.182 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 109 Average Difference: -0.127 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 118 Average Difference: -0.119 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 109 Average Difference: 0.058 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 113 Average Difference: 0.124 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 108 Average Difference: -0.430 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 109 Average Difference: -0.031 +/- 0.517 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 115.040 -1.985 RESID 2 (S): HA 4.418 4.418 4.220 0.199 RESID 2 (S): C 174.994 174.994 174.585 0.409 RESID 2 (S): CA 58.540 58.540 59.452 -0.912 RESID 2 (S): CB 63.748 63.748 63.585 0.163 RESID 2 (S): H 8.061 8.061 8.118 -0.057 RESID 3 (H): N 119.062 119.062 118.035 1.027 RESID 3 (H): HA 4.735 4.735 4.601 0.134 RESID 3 (H): C 173.417 173.417 174.245 -0.828 RESID 3 (H): CA 55.304 55.304 55.856 -0.552 RESID 3 (H): CB 29.547 29.547 29.326 0.221 RESID 3 (H): H 8.410 8.410 8.146 0.264 RESID 4 (S): N 113.520 113.520 112.924 0.596 RESID 4 (S): HA 5.516 5.516 4.946 0.570 RESID 4 (S): C 173.602 173.602 172.808 0.794 RESID 4 (S): CA 57.005 57.005 57.560 -0.555 RESID 4 (S): CB 65.989 65.989 66.622 -0.633 RESID 4 (S): H 7.817 7.817 7.298 0.519 RESID 5 (G): N 106.959 106.959 105.908 1.051 RESID 5 (G): C 171.058 171.058 172.011 -0.953 RESID 5 (G): CA 45.471 45.471 45.808 -0.337 RESID 5 (G): H 8.356 8.356 8.870 -0.514 RESID 6 (A): N 125.264 125.264 123.307 1.957 RESID 6 (A): HA 4.961 4.961 4.600 0.361 RESID 6 (A): C 176.831 176.831 176.028 0.803 RESID 6 (A): CA 52.745 52.745 51.801 0.944 RESID 6 (A): CB 19.380 19.380 20.273 -0.893 RESID 6 (A): H 8.641 8.641 8.537 0.104 RESID 7 (A): N 119.937 119.937 123.426 -3.489 RESID 7 (A): HA 4.655 4.655 4.211 0.444 RESID 7 (A): C 176.683 176.683 175.561 1.122 RESID 7 (A): CA 51.745 51.745 50.143 1.602 RESID 7 (A): CB 24.037 24.037 21.913 2.124 RESID 7 (A): H 8.370 8.370 8.224 0.146 RESID 8 (I): N 125.430 125.430 119.366 6.064 RESID 8 (I): HA 4.995 4.995 5.178 -0.183 RESID 8 (I): C 175.310 175.310 174.940 0.370 RESID 8 (I): CA 59.952 59.952 58.274 1.678 RESID 8 (I): CB 39.687 39.687 38.415 1.272 RESID 8 (I): H 9.349 9.349 8.288 1.061 RESID 9 (F): N 128.906 128.906 127.703 1.203 RESID 9 (F): HA 4.292 4.292 4.523 -0.231 RESID 9 (F): C 173.925 173.925 174.548 -0.623 RESID 9 (F): CA 56.271 56.271 55.394 0.877 RESID 9 (F): CB 39.567 39.567 40.050 -0.483 RESID 9 (F): H 8.450 8.450 8.665 -0.215 RESID 10 (E): N 126.509 126.509 127.479 -0.970 RESID 10 (E): HA 3.204 3.204 3.743 -0.539 RESID 10 (E): C 175.157 175.157 175.612 -0.455 RESID 10 (E): CA 56.779 56.779 56.914 -0.135 RESID 10 (E): CB 26.449 26.449 27.952 -1.503 RESID 10 (E): H 8.749 8.749 8.768 -0.019 RESID 11 (K): N 105.729 105.729 110.613 -4.884 RESID 11 (K): HA 3.403 3.403 3.883 -0.480 RESID 11 (K): C 175.543 175.543 175.500 0.043 RESID 11 (K): CA 58.554 58.554 58.021 0.533 RESID 11 (K): CB 30.177 30.177 31.671 -1.494 RESID 11 (K): H 7.931 7.931 8.411 -0.480 RESID 12 (V): N 123.753 123.753 120.987 2.766 RESID 12 (V): HA 4.417 4.417 4.270 0.147 RESID 12 (V): C 175.120 175.120 175.351 -0.231 RESID 12 (V): CA 61.772 61.772 61.353 0.419 RESID 12 (V): CB 34.281 34.281 34.146 0.135 RESID 12 (V): H 7.901 7.901 7.296 0.605 RESID 13 (S): N 121.941 121.941 120.780 1.161 RESID 13 (S): HA 4.627 4.627 5.010 -0.383 RESID 13 (S): C 175.339 175.339 174.022 1.317 RESID 13 (S): CA 59.813 59.813 58.154 1.659 RESID 13 (S): CB 63.763 63.763 64.131 -0.368 RESID 13 (S): H 8.876 8.876 8.739 0.137 RESID 14 (G): N 113.199 113.199 114.237 -1.038 RESID 14 (G): C 172.742 172.742 172.724 0.018 RESID 14 (G): CA 46.520 46.520 44.428 2.092 RESID 14 (G): H 8.277 8.277 8.664 -0.387 RESID 15 (I): N 123.240 123.240 120.280 2.960 RESID 15 (I): HA 4.810 4.810 4.473 0.337 RESID 15 (I): C 175.370 175.370 173.804 1.566 RESID 15 (I): CA 59.320 59.320 58.850 0.470 RESID 15 (I): CB 41.606 41.606 41.026 0.580 RESID 15 (I): H 8.298 8.298 8.316 -0.018 RESID 16 (I): N 127.865 127.865 126.426 1.439 RESID 16 (I): HA 5.000 5.000 4.568 0.432 RESID 16 (I): C 173.119 173.119 174.119 -1.000 RESID 16 (I): CA 59.755 59.755 59.717 0.038 RESID 16 (I): CB 41.868 41.868 40.788 1.080 RESID 16 (I): H 9.428 9.428 9.088 0.340 RESID 17 (A): N 127.742 127.742 129.902 -2.160 RESID 17 (A): HA 5.074 5.074 4.906 0.168 RESID 17 (A): C 176.203 176.203 176.171 0.032 RESID 17 (A): CA 51.391 51.391 51.067 0.324 RESID 17 (A): CB 22.190 22.190 21.641 0.549 RESID 17 (A): H 8.966 8.966 8.121 0.845 RESID 18 (I): N 122.269 122.269 124.230 -1.961 RESID 18 (I): HA 4.621 4.621 4.223 0.398 RESID 18 (I): C 174.306 174.306 175.731 -1.425 RESID 18 (I): CA 60.500 60.500 61.157 -0.657 RESID 18 (I): CB 39.147 39.147 38.953 0.194 RESID 18 (I): H 8.672 8.672 8.553 0.119 RESID 19 (N): N 127.575 127.575 124.838 2.737 RESID 19 (N): HA 5.062 5.062 4.839 0.223 RESID 19 (N): C 174.730 174.730 174.906 -0.176 RESID 19 (N): CA 51.729 51.729 52.271 -0.542 RESID 19 (N): CB 39.496 39.496 39.942 -0.446 RESID 19 (N): H 9.350 9.350 8.958 0.392 RESID 20 (E): N 121.547 121.547 124.303 -2.756 RESID 20 (E): HA 4.677 4.677 4.141 0.536 RESID 20 (E): C 176.091 176.091 175.797 0.294 RESID 20 (E): CA 55.802 55.802 57.319 -1.516 RESID 20 (E): CB 30.672 30.672 29.672 1.000 RESID 20 (E): H 9.037 9.037 8.367 0.670 RESID 21 (D): N 121.086 121.086 116.403 4.683 RESID 21 (D): HA 4.629 4.629 4.550 0.079 RESID 21 (D): C 175.651 175.651 175.941 -0.290 RESID 21 (D): CA 55.499 55.499 54.579 0.920 RESID 21 (D): CB 40.550 40.550 40.944 -0.394 RESID 21 (D): H 8.706 8.706 8.078 0.628 RESID 22 (V): N 113.108 113.108 117.537 -4.429 RESID 22 (V): HA 4.316 4.316 4.365 -0.049 RESID 22 (V): C 173.407 173.407 174.660 -1.253 RESID 22 (V): CA 59.153 59.153 59.705 -0.552 RESID 22 (V): CB 34.029 34.029 33.429 0.600 RESID 22 (V): H 6.819 6.819 7.296 -0.477 RESID 23 (S): N 115.009 115.009 114.911 0.098 RESID 23 (S): HA 4.735 4.735 4.554 0.181 RESID 23 (S): CA 53.848 53.848 57.459 -3.611 RESID 23 (S): CB 64.810 64.810 64.073 0.737 RESID 23 (S): H 8.032 8.032 8.181 -0.149 RESID 24 (P): HA 4.784 4.784 4.453 0.331 RESID 24 (P): C 174.825 174.825 175.762 -0.937 RESID 24 (P): CA 62.848 62.848 62.369 0.479 RESID 24 (P): CB 34.801 34.801 32.397 2.404 RESID 25 (A): N 120.477 120.477 122.234 -1.757 RESID 25 (A): HA 4.515 4.515 4.303 0.212 RESID 25 (A): C 175.878 175.878 176.613 -0.735 RESID 25 (A): CA 52.608 52.608 52.354 0.254 RESID 25 (A): CB 20.454 20.454 20.090 0.364 RESID 25 (A): H 8.013 8.013 8.239 -0.226 RESID 26 (E): N 115.417 115.417 115.102 0.315 RESID 26 (E): HA 5.071 5.071 5.198 -0.127 RESID 26 (E): C 174.599 174.599 174.930 -0.331 RESID 26 (E): CA 53.987 53.987 55.363 -1.376 RESID 26 (E): CB 34.265 34.265 34.374 -0.110 RESID 26 (E): H 7.821 7.821 7.929 -0.108 RESID 27 (L): N 124.622 124.622 123.238 1.384 RESID 27 (L): HA 5.038 5.038 5.230 -0.192 RESID 27 (L): C 174.704 174.704 175.503 -0.799 RESID 27 (L): CA 53.757 53.757 53.208 0.549 RESID 27 (L): CB 45.646 45.646 44.507 1.139 RESID 27 (L): H 8.863 8.863 9.048 -0.185 RESID 28 (T): N 121.755 121.755 119.763 1.992 RESID 28 (T): HA 5.152 5.152 4.965 0.187 RESID 28 (T): C 172.573 172.573 173.300 -0.727 RESID 28 (T): CA 61.452 61.452 62.308 -0.856 RESID 28 (T): CB 71.480 71.480 69.844 1.636 RESID 28 (T): H 9.276 9.276 9.009 0.267 RESID 29 (W): N 128.764 128.764 130.887 -2.123 RESID 29 (W): HA 5.448 5.448 4.959 0.489 RESID 29 (W): C 173.881 173.881 174.247 -0.366 RESID 29 (W): CA 55.790 55.790 56.295 -0.505 RESID 29 (W): CB 32.330 32.330 30.917 1.413 RESID 29 (W): H 9.383 9.383 9.557 -0.174 RESID 30 (R): N 126.417 126.417 129.996 -3.579 RESID 30 (R): HA 4.807 4.807 4.650 0.157 RESID 30 (R): C 174.712 174.712 175.418 -0.706 RESID 30 (R): CA 53.468 53.468 53.645 -0.178 RESID 30 (R): CB 33.818 33.818 33.696 0.122 RESID 30 (R): H 7.579 7.579 9.162 -1.583 RESID 31 (S): N 118.415 118.415 122.109 -3.694 RESID 31 (S): HA 4.480 4.480 3.676 0.804 RESID 31 (S): C 176.360 176.360 174.998 1.362 RESID 31 (S): CA 58.070 58.070 60.192 -2.122 RESID 31 (S): CB 64.272 64.272 63.539 0.733 RESID 31 (S): H 8.078 8.078 8.757 -0.679 RESID 32 (T): N 119.175 119.175 117.501 1.674 RESID 32 (T): HA 3.847 3.847 4.116 -0.269 RESID 32 (T): C 175.602 175.602 175.368 0.234 RESID 32 (T): CA 66.265 66.265 65.497 0.768 RESID 32 (T): CB 68.557 68.557 68.896 -0.339 RESID 32 (T): H 8.520 8.520 8.314 0.206 RESID 33 (D): N 117.286 117.286 119.736 -2.450 RESID 33 (D): HA 4.617 4.617 4.639 -0.022 RESID 33 (D): C 177.056 177.056 176.789 0.267 RESID 33 (D): CA 54.225 54.225 54.622 -0.397 RESID 33 (D): CB 40.878 40.878 41.027 -0.149 RESID 33 (D): H 8.223 8.223 8.284 -0.061 RESID 34 (G): N 109.197 109.197 107.763 1.434 RESID 34 (G): C 173.762 173.762 174.463 -0.701 RESID 34 (G): CA 45.399 45.399 44.992 0.407 RESID 34 (G): H 7.914 7.914 8.037 -0.123 RESID 35 (D): N 118.081 118.081 119.343 -1.262 RESID 35 (D): HA 4.519 4.519 4.651 -0.132 RESID 35 (D): C 175.366 175.366 176.576 -1.210 RESID 35 (D): CA 54.860 54.860 55.106 -0.246 RESID 35 (D): CB 40.973 40.973 41.035 -0.062 RESID 35 (D): H 8.238 8.238 8.592 -0.354 RESID 36 (K): N 120.362 120.362 116.068 4.294 RESID 36 (K): HA 4.834 4.834 4.407 0.427 RESID 36 (K): C 174.568 174.568 173.628 0.940 RESID 36 (K): CA 55.536 55.536 55.674 -0.138 RESID 36 (K): CB 35.779 35.779 35.037 0.742 RESID 36 (K): H 7.749 7.749 7.727 0.022 RESID 37 (V): N 121.758 121.758 119.940 1.818 RESID 37 (V): HA 5.271 5.271 5.360 -0.089 RESID 37 (V): C 175.209 175.209 174.135 1.074 RESID 37 (V): CA 60.263 60.263 60.446 -0.183 RESID 37 (V): CB 35.983 35.983 35.117 0.866 RESID 37 (V): H 8.526 8.526 8.405 0.121 RESID 38 (H): N 126.087 126.087 126.485 -0.398 RESID 38 (H): HA 5.021 5.021 4.914 0.107 RESID 38 (H): C 173.116 173.116 174.425 -1.309 RESID 38 (H): CA 55.808 55.808 54.827 0.981 RESID 38 (H): CB 32.983 32.983 32.564 0.419 RESID 38 (H): H 9.633 9.633 9.597 0.036 RESID 39 (T): N 124.455 124.455 120.820 3.635 RESID 39 (T): HA 5.155 5.155 5.226 -0.071 RESID 39 (T): C 173.102 173.102 173.583 -0.481 RESID 39 (T): CA 61.637 61.637 61.351 0.286 RESID 39 (T): CB 70.716 70.716 69.672 1.044 RESID 39 (T): H 8.415 8.415 8.588 -0.173 RESID 40 (V): N 126.066 126.066 124.366 1.700 RESID 40 (V): HA 3.953 3.953 4.228 -0.275 RESID 40 (V): C 174.693 174.693 173.880 0.813 RESID 40 (V): CA 60.348 60.348 59.953 0.396 RESID 40 (V): CB 34.274 34.274 36.182 -1.908 RESID 40 (V): H 9.387 9.387 9.266 0.121 RESID 41 (V): N 129.775 129.775 128.559 1.216 RESID 41 (V): HA 3.988 3.988 4.472 -0.484 RESID 41 (V): C 179.424 179.424 176.634 2.790 RESID 41 (V): CA 63.744 63.744 61.100 2.644 RESID 41 (V): CB 30.951 30.951 31.306 -0.355 RESID 41 (V): H 9.021 9.021 8.703 0.318 RESID 42 (L): N 129.645 129.645 127.659 1.986 RESID 42 (L): HA 3.973 3.973 4.098 -0.125 RESID 42 (L): C 176.259 176.259 178.005 -1.746 RESID 42 (L): CA 58.643 58.643 57.435 1.208 RESID 42 (L): CB 40.828 40.828 41.519 -0.691 RESID 42 (L): H 9.147 9.147 8.543 0.604 RESID 43 (S): N 110.158 110.158 111.172 -1.014 RESID 43 (S): HA 4.310 4.310 4.234 0.076 RESID 43 (S): C 175.263 175.263 175.542 -0.279 RESID 43 (S): CA 59.620 59.620 60.541 -0.921 RESID 43 (S): CB 61.543 61.543 63.565 -2.022 RESID 43 (S): H 7.006 7.006 8.295 -1.289 RESID 44 (T): N 110.206 110.206 113.321 -3.115 RESID 44 (T): HA 4.504 4.504 4.195 0.309 RESID 44 (T): C 173.489 173.489 175.978 -2.489 RESID 44 (T): CA 62.024 62.024 63.824 -1.800 RESID 44 (T): CB 69.805 69.805 69.049 0.756 RESID 44 (T): H 7.571 7.571 7.634 -0.063 RESID 45 (I): N 120.322 120.322 123.839 -3.517 RESID 45 (I): HA 4.267 4.267 4.146 0.121 RESID 45 (I): C 174.103 174.103 176.149 -2.046 RESID 45 (I): CA 57.970 57.970 61.131 -3.161 RESID 45 (I): CB 36.560 36.560 36.087 0.473 RESID 45 (I): H 6.975 6.975 7.972 -0.997 RESID 46 (D): N 126.492 126.492 127.146 -0.654 RESID 46 (D): HA 4.711 4.711 4.370 0.341 RESID 46 (D): C 175.431 175.431 175.621 -0.190 RESID 46 (D): CA 54.833 54.833 56.381 -1.548 RESID 46 (D): CB 44.535 44.535 41.721 2.814 RESID 46 (D): H 9.262 9.262 8.907 0.355 RESID 47 (K): N 112.726 112.726 113.234 -0.508 RESID 47 (K): HA 4.707 4.707 4.428 0.279 RESID 47 (K): C 172.673 172.673 173.685 -1.012 RESID 47 (K): CA 54.821 54.821 55.495 -0.674 RESID 47 (K): CB 36.609 36.609 34.192 2.417 RESID 47 (K): H 7.572 7.572 7.363 0.209 RESID 48 (L): N 124.840 124.840 122.991 1.849 RESID 48 (L): HA 5.051 5.051 4.911 0.140 RESID 48 (L): C 173.965 173.965 175.900 -1.935 RESID 48 (L): CA 53.020 53.020 54.203 -1.183 RESID 48 (L): CB 45.564 45.564 43.621 1.942 RESID 48 (L): H 9.013 9.013 8.550 0.463 RESID 49 (Q): N 121.648 121.648 125.293 -3.645 RESID 49 (Q): HA 5.518 5.518 4.795 0.723 RESID 49 (Q): C 174.700 174.700 173.942 0.758 RESID 49 (Q): CA 53.599 53.599 54.116 -0.517 RESID 49 (Q): CB 34.026 34.026 33.112 0.914 RESID 49 (Q): H 9.260 9.260 9.448 -0.188 RESID 50 (A): N 122.020 122.020 124.545 -2.525 RESID 50 (A): HA 5.747 5.747 5.234 0.513 RESID 50 (A): C 177.167 177.167 176.391 0.776 RESID 50 (A): CA 50.592 50.592 51.135 -0.543 RESID 50 (A): CB 24.363 24.363 22.144 2.219 RESID 50 (A): H 9.286 9.286 8.414 0.872 RESID 51 (T): N 114.222 114.222 115.951 -1.729 RESID 51 (T): HA 4.735 4.735 4.515 0.220 RESID 51 (T): CA 59.228 59.228 61.173 -1.945 RESID 51 (T): CB 67.954 67.954 68.857 -0.903 RESID 51 (T): H 8.340 8.340 8.772 -0.432 RESID 52 (P): HA 4.570 4.570 4.534 0.036 RESID 52 (P): C 178.621 178.621 177.405 1.216 RESID 52 (P): CA 62.428 62.428 62.329 0.099 RESID 52 (P): CB 32.719 32.719 32.144 0.576 RESID 53 (A): N 126.566 126.566 122.885 3.681 RESID 53 (A): HA 4.055 4.055 4.086 -0.031 RESID 53 (A): C 177.578 177.578 179.490 -1.912 RESID 53 (A): CA 54.820 54.820 54.661 0.159 RESID 53 (A): CB 17.857 17.857 18.614 -0.757 RESID 53 (A): H 9.109 9.109 8.558 0.551 RESID 54 (S): N 107.184 107.184 112.296 -5.112 RESID 54 (S): HA 4.235 4.235 4.339 -0.104 RESID 54 (S): C 174.838 174.838 174.564 0.274 RESID 54 (S): CA 58.116 58.116 59.859 -1.743 RESID 54 (S): CB 63.021 63.021 63.200 -0.179 RESID 54 (S): H 7.595 7.595 8.152 -0.557 RESID 55 (S): N 117.098 117.098 117.462 -0.364 RESID 55 (S): HA 4.484 4.484 4.407 0.077 RESID 55 (S): C 174.833 174.833 174.584 0.249 RESID 55 (S): CA 57.510 57.510 59.089 -1.579 RESID 55 (S): CB 64.121 64.121 63.631 0.490 RESID 55 (S): H 7.613 7.613 7.505 0.108 RESID 56 (E): N 125.258 125.258 124.255 1.003 RESID 56 (E): HA 4.129 4.129 4.031 0.098 RESID 56 (E): C 177.852 177.852 175.815 2.037 RESID 56 (E): CA 57.612 57.612 58.581 -0.970 RESID 56 (E): CB 29.424 29.424 29.902 -0.478 RESID 56 (E): H 8.849 8.849 8.756 0.093 RESID 57 (K): N 119.058 119.058 116.046 3.012 RESID 57 (K): HA 4.299 4.299 4.569 -0.270 RESID 57 (K): C 175.699 175.699 175.379 0.320 RESID 57 (K): CA 55.645 55.645 54.807 0.838 RESID 57 (K): CB 33.270 33.270 32.915 0.355 RESID 57 (K): H 8.060 8.060 7.623 0.437 RESID 58 (M): N 123.967 123.967 124.219 -0.252 RESID 58 (M): HA 4.345 4.345 4.768 -0.423 RESID 58 (M): C 174.213 174.213 176.031 -1.818 RESID 58 (M): CA 55.170 55.170 55.217 -0.047 RESID 58 (M): CB 35.330 35.330 33.939 1.391 RESID 58 (M): H 8.828 8.828 8.758 0.070 RESID 59 (M): N 120.929 120.929 120.540 0.389 RESID 59 (M): HA 5.905 5.905 5.280 0.625 RESID 59 (M): C 174.521 174.521 174.291 0.230 RESID 59 (M): CA 55.038 55.038 55.600 -0.562 RESID 59 (M): CB 39.549 39.549 37.371 2.178 RESID 59 (M): H 8.528 8.528 9.484 -0.956 RESID 60 (L): N 117.623 117.623 121.432 -3.809 RESID 60 (L): HA 5.665 5.665 5.172 0.493 RESID 60 (L): C 175.763 175.763 175.381 0.382 RESID 60 (L): CA 53.185 53.185 54.024 -0.839 RESID 60 (L): CB 47.561 47.561 45.076 2.485 RESID 60 (L): H 9.052 9.052 9.658 -0.606 RESID 61 (R): N 120.407 120.407 121.284 -0.877 RESID 61 (R): HA 5.471 5.471 5.721 -0.250 RESID 61 (R): C 173.286 173.286 174.022 -0.736 RESID 61 (R): CA 54.931 54.931 54.404 0.527 RESID 61 (R): CB 35.335 35.335 35.526 -0.191 RESID 61 (R): H 9.180 9.180 9.565 -0.385 RESID 62 (L): N 126.471 126.471 125.366 1.105 RESID 62 (L): HA 5.198 5.198 5.253 -0.055 RESID 62 (L): C 175.447 175.447 176.142 -0.695 RESID 62 (L): CA 54.408 54.408 54.337 0.071 RESID 62 (L): CB 43.433 43.433 44.729 -1.296 RESID 62 (L): H 9.203 9.203 8.952 0.251 RESID 63 (I): N 123.282 123.282 123.577 -0.295 RESID 63 (I): HA 4.697 4.697 4.193 0.504 RESID 63 (I): C 176.525 176.525 176.413 0.112 RESID 63 (I): CA 59.676 59.676 60.154 -0.478 RESID 63 (I): CB 38.705 38.705 38.151 0.554 RESID 63 (I): H 8.983 8.983 8.788 0.195 RESID 64 (G): N 115.647 115.647 110.330 5.317 RESID 64 (G): C 172.300 172.300 172.755 -0.455 RESID 64 (G): CA 45.662 45.662 43.554 2.108 RESID 64 (G): H 9.372 9.372 8.446 0.926 RESID 65 (K): N 119.107 119.107 120.091 -0.984 RESID 65 (K): HA 4.306 4.306 4.424 -0.118 RESID 65 (K): C 177.404 177.404 175.699 1.705 RESID 65 (K): CA 56.501 56.501 55.683 0.818 RESID 65 (K): CB 34.418 34.418 33.457 0.961 RESID 65 (K): H 8.289 8.289 8.291 -0.002 RESID 66 (V): N 122.231 122.231 123.550 -1.319 RESID 66 (V): HA 4.079 4.079 4.224 -0.145 RESID 66 (V): C 175.253 175.253 175.443 -0.190 RESID 66 (V): CA 62.136 62.136 60.989 1.147 RESID 66 (V): CB 33.284 33.284 33.668 -0.384 RESID 66 (V): H 8.607 8.607 8.494 0.113 RESID 67 (D): N 125.538 125.538 125.575 -0.037 RESID 67 (D): HA 4.699 4.699 4.849 -0.150 RESID 67 (D): C 176.601 176.601 176.521 0.080 RESID 67 (D): CA 53.058 53.058 54.009 -0.951 RESID 67 (D): CB 40.872 40.872 40.415 0.457 RESID 67 (D): H 8.457 8.457 8.741 -0.284 RESID 68 (E): N 124.433 124.433 121.332 3.101 RESID 68 (E): HA 4.124 4.124 4.062 0.062 RESID 68 (E): C 177.344 177.344 176.653 0.691 RESID 68 (E): CA 57.635 57.635 58.580 -0.945 RESID 68 (E): CB 29.680 29.680 29.253 0.427 RESID 68 (E): H 8.712 8.712 8.349 0.363 RESID 69 (S): N 115.596 115.596 115.356 0.240 RESID 69 (S): HA 4.328 4.328 4.329 -0.001 RESID 69 (S): C 175.180 175.180 175.582 -0.402 RESID 69 (S): CA 60.146 60.146 60.504 -0.358 RESID 69 (S): CB 63.383 63.383 62.730 0.652 RESID 69 (S): H 8.467 8.467 8.389 0.078 RESID 70 (K): N 121.738 121.738 121.210 0.528 RESID 70 (K): HA 4.406 4.406 4.204 0.202 RESID 70 (K): C 176.165 176.165 176.696 -0.531 RESID 70 (K): CA 55.410 55.410 57.116 -1.706 RESID 70 (K): CB 32.500 32.500 33.022 -0.522 RESID 70 (K): H 7.675 7.675 7.691 -0.016 RESID 71 (K): N 121.087 121.087 117.092 3.995 RESID 71 (K): HA 4.408 4.408 3.968 0.440 RESID 71 (K): C 176.134 176.134 175.252 0.882 RESID 71 (K): CA 56.605 56.605 56.847 -0.242 RESID 71 (K): CB 33.283 33.283 31.603 1.680 RESID 71 (K): H 7.739 7.739 8.457 -0.718 RESID 72 (R): N 122.147 122.147 121.187 0.960 RESID 72 (R): HA 4.584 4.584 4.437 0.147 RESID 72 (R): C 175.217 175.217 175.520 -0.303 RESID 72 (R): CA 55.041 55.041 55.216 -0.175 RESID 72 (R): CB 32.354 32.354 33.169 -0.815 RESID 72 (R): H 8.402 8.402 8.460 -0.058 RESID 73 (K): N 121.242 121.242 120.101 1.141 RESID 73 (K): HA 4.899 4.899 4.675 0.224 RESID 73 (K): C 176.966 176.966 174.999 1.967 RESID 73 (K): CA 55.365 55.365 54.679 0.686 RESID 73 (K): CB 34.631 34.631 34.482 0.149 RESID 73 (K): H 8.386 8.386 8.348 0.038 RESID 74 (D): N 122.007 122.007 118.059 3.948 RESID 74 (D): HA 4.651 4.651 4.923 -0.272 RESID 74 (D): C 177.401 177.401 176.784 0.617 RESID 74 (D): CA 52.840 52.840 52.340 0.500 RESID 74 (D): CB 41.008 41.008 43.342 -2.334 RESID 74 (D): H 8.559 8.559 8.303 0.256 RESID 75 (N): N 116.263 116.263 119.447 -3.184 RESID 75 (N): HA 4.535 4.535 4.551 -0.016 RESID 75 (N): C 175.944 175.944 175.244 0.700 RESID 75 (N): CA 54.877 54.877 55.157 -0.280 RESID 75 (N): CB 38.110 38.110 38.260 -0.150 RESID 75 (N): H 8.414 8.414 8.641 -0.227 RESID 76 (E): N 118.940 118.940 117.884 1.056 RESID 76 (E): HA 4.393 4.393 4.466 -0.073 RESID 76 (E): C 176.512 176.512 176.645 -0.133 RESID 76 (E): CA 56.166 56.166 55.467 0.699 RESID 76 (E): CB 30.010 30.010 28.409 1.601 RESID 76 (E): H 8.133 8.133 7.699 0.434 RESID 77 (G): N 108.056 108.056 109.210 -1.154 RESID 77 (G): C 174.193 174.193 174.211 -0.018 RESID 77 (G): CA 45.287 45.287 46.111 -0.824 RESID 77 (G): H 8.083 8.083 7.754 0.329 RESID 78 (N): N 119.896 119.896 117.630 2.266 RESID 78 (N): HA 4.742 4.742 4.533 0.209 RESID 78 (N): C 175.006 175.006 174.941 0.065 RESID 78 (N): CA 52.827 52.827 52.823 0.004 RESID 78 (N): CB 38.996 38.996 39.365 -0.369 RESID 78 (N): H 8.537 8.537 8.156 0.381 RESID 79 (E): N 121.648 121.648 118.133 3.515 RESID 79 (E): HA 4.471 4.471 4.718 -0.247 RESID 79 (E): C 176.268 176.268 176.130 0.138 RESID 79 (E): CA 56.610 56.610 55.618 0.992 RESID 79 (E): CB 30.307 30.307 31.533 -1.226 RESID 79 (E): H 8.674 8.674 8.424 0.250 RESID 80 (V): N 124.083 124.083 125.401 -1.318 RESID 80 (V): HA 4.248 4.248 4.029 0.219 RESID 80 (V): C 175.537 175.537 176.184 -0.647 RESID 80 (V): CA 61.465 61.465 64.275 -2.810 RESID 80 (V): CB 33.553 33.553 32.762 0.791 RESID 80 (V): H 8.554 8.554 9.112 -0.558 RESID 81 (V): N 126.640 126.640 119.372 7.268 RESID 81 (V): HA 4.427 4.427 3.771 0.656 RESID 81 (V): CA 59.605 59.605 61.660 -2.055 RESID 81 (V): CB 32.876 32.876 31.801 1.075 RESID 81 (V): H 8.390 8.390 8.030 0.360 RESID 82 (P): HA 4.427 4.427 4.370 0.057 RESID 82 (P): C 176.034 176.034 175.769 0.265 RESID 82 (P): CA 62.710 62.710 63.360 -0.650 RESID 82 (P): CB 32.352 32.352 32.385 -0.033 RESID 83 (K): N 121.719 121.719 120.213 1.506 RESID 83 (K): HA 4.548 4.548 4.545 0.003 RESID 83 (K): CA 53.856 53.856 53.797 0.059 RESID 83 (K): CB 32.330 32.330 32.583 -0.253 RESID 83 (K): H 8.308 8.308 8.148 0.160 RESID 84 (P): HA 4.296 4.296 4.473 -0.177 RESID 84 (P): C 176.773 176.773 175.928 0.845 RESID 84 (P): CA 62.556 62.556 62.507 0.049 RESID 84 (P): CB 32.618 32.618 32.059 0.559 RESID 85 (Q): N 121.395 121.395 123.652 -2.257 RESID 85 (Q): HA 4.141 4.141 4.186 -0.045 RESID 85 (Q): C 174.940 174.940 174.836 0.104 RESID 85 (Q): CA 56.062 56.062 56.271 -0.209 RESID 85 (Q): CB 29.730 29.730 29.804 -0.074 RESID 85 (Q): H 8.464 8.464 8.470 -0.006 RESID 86 (R): N 121.035 121.035 120.296 0.739 RESID 86 (R): HA 5.127 5.127 4.781 0.346 RESID 86 (R): C 175.052 175.052 175.449 -0.397 RESID 86 (R): CA 54.534 54.534 54.580 -0.046 RESID 86 (R): CB 33.333 33.333 33.867 -0.534 RESID 86 (R): H 8.248 8.248 8.211 0.037 RESID 87 (H): N 120.780 120.780 121.635 -0.855 RESID 87 (H): HA 4.682 4.682 4.561 0.121 RESID 87 (H): C 173.558 173.558 173.844 -0.286 RESID 87 (H): CA 54.192 54.192 54.843 -0.651 RESID 87 (H): CB 33.054 33.054 30.446 2.608 RESID 87 (H): H 8.659 8.659 9.011 -0.352 RESID 88 (M): N 126.780 126.780 123.255 3.525 RESID 88 (M): HA 5.283 5.283 4.323 0.960 RESID 88 (M): C 173.297 173.297 173.819 -0.522 RESID 88 (M): CA 54.835 54.835 55.161 -0.326 RESID 88 (M): CB 35.794 35.794 33.737 2.057 RESID 88 (M): H 8.710 8.710 8.255 0.455 RESID 89 (F): N 122.543 122.543 123.275 -0.732 RESID 89 (F): HA 5.195 5.195 5.320 -0.125 RESID 89 (F): C 174.410 174.410 174.763 -0.353 RESID 89 (F): CA 56.379 56.379 55.900 0.479 RESID 89 (F): CB 44.189 44.189 41.424 2.765 RESID 89 (F): H 8.969 8.969 9.293 -0.324 RESID 90 (S): N 116.192 116.192 120.192 -4.000 RESID 90 (S): HA 5.696 5.696 4.848 0.848 RESID 90 (S): C 173.030 173.030 173.796 -0.766 RESID 90 (S): CA 56.771 56.771 57.853 -1.082 RESID 90 (S): CB 64.961 64.961 63.755 1.206 RESID 90 (S): H 8.657 8.657 8.563 0.094 RESID 91 (F): N 120.710 120.710 125.369 -4.659 RESID 91 (F): HA 4.887 4.887 4.650 0.237 RESID 91 (F): C 174.442 174.442 175.504 -1.062 RESID 91 (F): CA 57.425 57.425 58.220 -0.795 RESID 91 (F): CB 43.392 43.392 40.649 2.743 RESID 91 (F): H 9.001 9.001 8.511 0.490 RESID 92 (N): N 115.967 115.967 119.831 -3.864 RESID 92 (N): HA 5.107 5.107 4.856 0.251 RESID 92 (N): C 174.835 174.835 173.942 0.893 RESID 92 (N): CA 52.251 52.251 53.218 -0.967 RESID 92 (N): CB 39.889 39.889 39.133 0.756 RESID 92 (N): H 9.093 9.093 9.128 -0.035 RESID 93 (N): N 118.401 118.401 117.186 1.215 RESID 93 (N): HA 4.922 4.922 4.841 0.081 RESID 93 (N): C 174.524 174.524 174.263 0.261 RESID 93 (N): CA 53.013 53.013 53.364 -0.351 RESID 93 (N): CB 41.761 41.761 40.400 1.361 RESID 93 (N): H 7.252 7.252 7.934 -0.682 RESID 94 (R): N 129.175 129.175 124.882 4.293 RESID 94 (R): HA 3.865 3.865 3.948 -0.083 RESID 94 (R): C 176.797 176.797 176.950 -0.153 RESID 94 (R): CA 59.483 59.483 59.275 0.208 RESID 94 (R): CB 30.129 30.129 29.996 0.133 RESID 94 (R): H 9.309 9.309 8.987 0.322 RESID 95 (T): N 115.594 115.594 113.861 1.733 RESID 95 (T): HA 4.021 4.021 4.069 -0.048 RESID 95 (T): C 176.735 176.735 176.334 0.401 RESID 95 (T): CA 66.430 66.430 66.036 0.394 RESID 95 (T): CB 68.357 68.357 68.348 0.009 RESID 95 (T): H 7.973 7.973 8.177 -0.204 RESID 96 (V): N 121.833 121.833 121.664 0.169 RESID 96 (V): HA 3.783 3.783 3.748 0.035 RESID 96 (V): C 177.561 177.561 177.936 -0.375 RESID 96 (V): CA 66.125 66.125 65.756 0.369 RESID 96 (V): CB 32.201 32.201 30.549 1.653 RESID 96 (V): H 7.565 7.565 7.610 -0.045 RESID 97 (M): N 117.429 117.429 118.085 -0.656 RESID 97 (M): HA 4.551 4.551 3.323 1.228 RESID 97 (M): C 177.257 177.257 177.668 -0.411 RESID 97 (M): CA 59.753 59.753 58.474 1.279 RESID 97 (M): CB 32.515 32.515 31.443 1.072 RESID 97 (M): H 7.336 7.336 8.251 -0.915 RESID 98 (D): N 118.159 118.159 119.077 -0.918 RESID 98 (D): HA 4.315 4.315 4.310 0.005 RESID 98 (D): C 178.771 178.771 177.689 1.082 RESID 98 (D): CA 57.604 57.604 56.673 0.931 RESID 98 (D): CB 39.664 39.664 40.544 -0.879 RESID 98 (D): H 8.712 8.712 8.244 0.468 RESID 99 (N): N 120.354 120.354 117.347 3.007 RESID 99 (N): HA 4.480 4.480 4.558 -0.078 RESID 99 (N): C 178.232 178.232 177.302 0.930 RESID 99 (N): CA 56.300 56.300 55.413 0.887 RESID 99 (N): CB 38.448 38.448 38.910 -0.462 RESID 99 (N): H 8.084 8.084 7.232 0.852 RESID 100 (I): N 120.990 120.990 121.875 -0.885 RESID 100 (I): HA 3.637 3.637 3.694 -0.057 RESID 100 (I): C 177.463 177.463 178.166 -0.703 RESID 100 (I): CA 62.773 62.773 65.084 -2.311 RESID 100 (I): CB 35.467 35.467 36.531 -1.064 RESID 100 (I): H 8.017 8.017 8.718 -0.701 RESID 101 (K): N 120.814 120.814 118.440 2.374 RESID 101 (K): HA 3.635 3.635 3.894 -0.259 RESID 101 (K): C 177.365 177.365 179.222 -1.857 RESID 101 (K): CA 60.636 60.636 59.389 1.247 RESID 101 (K): CB 32.991 32.991 31.884 1.107 RESID 101 (K): H 8.944 8.944 7.927 1.017 RESID 102 (M): N 116.514 116.514 117.771 -1.257 RESID 102 (M): HA 4.209 4.209 4.307 -0.098 RESID 102 (M): C 178.925 178.925 178.010 0.915 RESID 102 (M): CA 58.720 58.720 58.917 -0.197 RESID 102 (M): CB 32.299 32.299 33.135 -0.836 RESID 102 (M): H 8.123 8.123 7.696 0.427 RESID 103 (T): N 118.583 118.583 118.135 0.448 RESID 103 (T): HA 3.882 3.882 3.956 -0.074 RESID 103 (T): C 176.474 176.474 176.658 -0.184 RESID 103 (T): CA 66.489 66.489 67.543 -1.054 RESID 103 (T): CB 67.864 67.864 68.565 -0.701 RESID 103 (T): H 7.768 7.768 8.625 -0.857 RESID 104 (L): N 119.575 119.575 120.798 -1.223 RESID 104 (L): HA 3.882 3.882 3.878 0.004 RESID 104 (L): C 177.935 177.935 179.029 -1.094 RESID 104 (L): CA 57.976 57.976 58.486 -0.510 RESID 104 (L): CB 42.322 42.322 41.038 1.284 RESID 104 (L): H 8.537 8.537 8.758 -0.221 RESID 105 (Q): N 119.463 119.463 117.421 2.042 RESID 105 (Q): HA 3.709 3.709 3.841 -0.132 RESID 105 (Q): C 178.507 178.507 178.748 -0.241 RESID 105 (Q): CA 59.740 59.740 58.905 0.835 RESID 105 (Q): CB 28.639 28.639 28.021 0.618 RESID 105 (Q): H 8.736 8.736 7.650 1.086 RESID 106 (Q): N 118.984 118.984 117.988 0.996 RESID 106 (Q): HA 3.976 3.976 3.983 -0.007 RESID 106 (Q): C 178.454 178.454 178.390 0.064 RESID 106 (Q): CA 59.018 59.018 58.885 0.133 RESID 106 (Q): CB 28.452 28.452 28.651 -0.199 RESID 106 (Q): H 7.689 7.689 8.255 -0.566 RESID 107 (I): N 119.928 119.928 117.710 2.218 RESID 107 (I): HA 3.463 3.463 3.898 -0.435 RESID 107 (I): C 177.492 177.492 177.913 -0.421 RESID 107 (I): CA 65.442 65.442 64.059 1.383 RESID 107 (I): CB 39.495 39.495 38.542 0.953 RESID 107 (I): H 7.910 7.910 7.405 0.505 RESID 108 (I): N 117.958 117.958 121.095 -3.137 RESID 108 (I): HA 3.759 3.759 1.356 2.403 RESID 108 (I): C 178.625 178.625 177.680 0.945 RESID 108 (I): CA 65.579 65.579 64.944 0.635 RESID 108 (I): CB 38.252 38.252 36.533 1.719 RESID 108 (I): H 8.767 8.767 8.510 0.257 RESID 109 (S): N 113.450 113.450 114.716 -1.266 RESID 109 (S): HA 4.271 4.271 3.931 0.340 RESID 109 (S): C 175.966 175.966 176.541 -0.575 RESID 109 (S): CA 62.205 62.205 61.371 0.834 RESID 109 (S): CB 63.094 63.094 62.651 0.443 RESID 109 (S): H 7.797 7.797 8.259 -0.462 RESID 110 (R): N 120.739 120.739 120.121 0.618 RESID 110 (R): HA 4.119 4.119 4.126 -0.007 RESID 110 (R): C 179.056 179.056 179.013 0.043 RESID 110 (R): CA 58.820 58.820 59.061 -0.241 RESID 110 (R): CB 29.799 29.799 30.347 -0.548 RESID 110 (R): H 7.450 7.450 8.107 -0.657 RESID 111 (Y): N 117.972 117.972 118.655 -0.683 RESID 111 (Y): HA 4.706 4.706 4.339 0.367 RESID 111 (Y): C 177.853 177.853 177.968 -0.115 RESID 111 (Y): CA 58.613 58.613 57.807 0.806 RESID 111 (Y): CB 37.308 37.308 37.326 -0.018 RESID 111 (Y): H 7.558 7.558 8.433 -0.875 RESID 112 (K): N 120.615 120.615 118.354 2.261 RESID 112 (K): HA 4.381 4.381 4.183 0.198 RESID 112 (K): C 177.893 177.893 177.947 -0.054 RESID 112 (K): CA 57.589 57.589 57.514 0.075 RESID 112 (K): CB 32.603 32.603 32.053 0.550 RESID 112 (K): H 8.080 8.080 7.392 0.688 RESID 113 (D): N 120.325 120.325 120.135 0.190 RESID 113 (D): HA 4.644 4.644 4.490 0.154 RESID 113 (D): C 176.950 176.950 177.257 -0.307 RESID 113 (D): CA 55.263 55.263 55.928 -0.665 RESID 113 (D): CB 40.891 40.891 40.836 0.055 RESID 113 (D): H 8.191 8.191 8.388 -0.197 RESID 114 (A): N 122.906 122.906 120.264 2.642 RESID 114 (A): HA 4.348 4.348 4.345 0.003 RESID 114 (A): C 178.055 178.055 177.887 0.168 RESID 114 (A): CA 53.174 53.174 52.031 1.143 RESID 114 (A): CB 19.100 19.100 19.606 -0.506 RESID 114 (A): H 7.900 7.900 7.681 0.219 N HA C CA CB H RESID 3 (H): 1.027 0.134 -0.828 -0.552 0.221 0.264 RESID 4 (S): 0.596 0.570 0.794 -0.555 -0.633 0.519 RESID 5 (G): 1.051 ----- -0.953 -0.337 ----- -0.514 RESID 6 (A): 1.957 0.361 0.803 0.944 -0.893 0.104 RESID 7 (A): -3.489 0.444 1.122 1.602 2.124 0.146 RESID 8 (I): 6.064 -0.183 0.370 1.678 1.272 1.061 RESID 9 (F): 1.203 -0.231 -0.623 0.877 -0.483 -0.215 RESID 10 (E): -0.970 -0.539 -0.455 -0.135 -1.503 -0.019 RESID 11 (K): -4.884 -0.480 0.043 0.533 -1.494 -0.480 RESID 12 (V): 2.766 0.147 -0.231 0.419 0.135 0.605 RESID 13 (S): 1.161 -0.383 1.317 1.659 -0.368 0.137 RESID 14 (G): -1.038 ----- 0.018 2.092 ----- -0.387 RESID 15 (I): 2.960 0.337 1.566 0.470 0.580 -0.018 RESID 16 (I): 1.439 0.432 -1.000 0.038 1.080 0.340 RESID 17 (A): -2.160 0.168 0.032 0.324 0.549 0.845 RESID 18 (I): -1.961 0.398 -1.425 -0.657 0.194 0.119 RESID 19 (N): 2.737 0.223 -0.176 -0.542 -0.446 0.392 RESID 20 (E): -2.756 0.536 0.294 -1.516 1.000 0.670 RESID 21 (D): 4.683 0.079 -0.290 0.920 -0.394 0.628 RESID 22 (V): -4.429 -0.049 -1.253 -0.552 0.600 -0.477 RESID 23 (S): 0.098 0.181 ----- -3.611 0.737 -0.149 RESID 24 (P): ----- 0.331 -0.937 0.479 2.404 ----- RESID 25 (A): -1.757 0.212 -0.735 0.254 0.364 -0.226 RESID 26 (E): 0.315 -0.127 -0.331 -1.376 -0.110 -0.108 RESID 27 (L): 1.384 -0.192 -0.799 0.549 1.139 -0.185 RESID 28 (T): 1.992 0.187 -0.727 -0.856 1.636 0.267 RESID 29 (W): -2.123 0.489 -0.366 -0.505 1.413 -0.174 RESID 30 (R): -3.579 0.157 -0.706 -0.178 0.122 -1.583 RESID 31 (S): -3.694 0.804 1.362 -2.122 0.733 -0.679 RESID 32 (T): 1.674 -0.269 0.234 0.768 -0.339 0.206 RESID 33 (D): -2.450 -0.022 0.267 -0.397 -0.149 -0.061 RESID 34 (G): 1.434 ----- -0.701 0.407 ----- -0.123 RESID 35 (D): -1.262 -0.132 -1.210 -0.246 -0.062 -0.354 RESID 36 (K): 4.294 0.427 0.940 -0.138 0.742 0.022 RESID 37 (V): 1.818 -0.089 1.074 -0.183 0.866 0.121 RESID 38 (H): -0.398 0.107 -1.309 0.981 0.419 0.036 RESID 39 (T): 3.635 -0.071 -0.481 0.286 1.044 -0.173 RESID 40 (V): 1.700 -0.275 0.813 0.396 -1.908 0.121 RESID 41 (V): 1.216 -0.484 2.790 2.644 -0.355 0.318 RESID 42 (L): 1.986 -0.125 -1.746 1.208 -0.691 0.604 RESID 43 (S): -1.014 0.076 -0.279 -0.921 -2.022 -1.289 RESID 44 (T): -3.115 0.309 -2.489 -1.800 0.756 -0.063 RESID 45 (I): -3.517 0.121 -2.046 -3.161 0.473 -0.997 RESID 46 (D): -0.654 0.341 -0.190 -1.548 2.814 0.355 RESID 47 (K): -0.508 0.279 -1.012 -0.674 2.417 0.209 RESID 48 (L): 1.849 0.140 -1.935 -1.183 1.942 0.463 RESID 49 (Q): -3.645 0.723 0.758 -0.517 0.914 -0.188 RESID 50 (A): -2.525 0.513 0.776 -0.543 2.219 0.872 RESID 51 (T): -1.729 0.220 ----- -1.945 -0.903 -0.432 RESID 52 (P): ----- 0.036 1.216 0.099 0.576 ----- RESID 53 (A): 3.681 -0.031 -1.912 0.159 -0.757 0.551 RESID 54 (S): -5.112 -0.104 0.274 -1.743 -0.179 -0.557 RESID 55 (S): -0.364 0.077 0.249 -1.579 0.490 0.108 RESID 56 (E): 1.003 0.098 2.037 -0.970 -0.478 0.093 RESID 57 (K): 3.012 -0.270 0.320 0.838 0.355 0.437 RESID 58 (M): -0.252 -0.423 -1.818 -0.047 1.391 0.070 RESID 59 (M): 0.389 0.625 0.230 -0.562 2.178 -0.956 RESID 60 (L): -3.809 0.493 0.382 -0.839 2.485 -0.606 RESID 61 (R): -0.877 -0.250 -0.736 0.527 -0.191 -0.385 RESID 62 (L): 1.105 -0.055 -0.695 0.071 -1.296 0.251 RESID 63 (I): -0.295 0.504 0.112 -0.478 0.554 0.195 RESID 64 (G): 5.317 ----- -0.455 2.108 ----- 0.926 RESID 65 (K): -0.984 -0.118 1.705 0.818 0.961 -0.002 RESID 66 (V): -1.319 -0.145 -0.190 1.147 -0.384 0.113 RESID 67 (D): -0.037 -0.150 0.080 -0.951 0.457 -0.284 RESID 68 (E): 3.101 0.062 0.691 -0.945 0.427 0.363 RESID 69 (S): 0.240 -0.001 -0.402 -0.358 0.652 0.078 RESID 70 (K): 0.528 0.202 -0.531 -1.706 -0.522 -0.016 RESID 71 (K): 3.995 0.440 0.882 -0.242 1.680 -0.718 RESID 72 (R): 0.960 0.147 -0.303 -0.175 -0.815 -0.058 RESID 73 (K): 1.141 0.224 1.967 0.686 0.149 0.038 RESID 74 (D): 3.948 -0.272 0.617 0.500 -2.334 0.256 RESID 75 (N): -3.184 -0.016 0.700 -0.280 -0.150 -0.227 RESID 76 (E): 1.056 -0.073 -0.133 0.699 1.601 0.434 RESID 77 (G): -1.154 ----- -0.018 -0.824 ----- 0.329 RESID 78 (N): 2.266 0.209 0.065 0.004 -0.369 0.381 RESID 79 (E): 3.515 -0.247 0.138 0.992 -1.226 0.250 RESID 80 (V): -1.318 0.219 -0.647 -2.810 0.791 -0.558 RESID 81 (V): 7.268 0.656 ----- -2.055 1.075 0.360 RESID 82 (P): ----- 0.057 0.265 -0.650 -0.033 ----- RESID 83 (K): 1.506 0.003 ----- 0.059 -0.253 0.160 RESID 84 (P): ----- -0.177 0.845 0.049 0.559 ----- RESID 85 (Q): -2.257 -0.045 0.104 -0.209 -0.074 -0.006 RESID 86 (R): 0.739 0.346 -0.397 -0.046 -0.534 0.037 RESID 87 (H): -0.855 0.121 -0.286 -0.651 2.608 -0.352 RESID 88 (M): 3.525 0.960 -0.522 -0.326 2.057 0.455 RESID 89 (F): -0.732 -0.125 -0.353 0.479 2.765 -0.324 RESID 90 (S): -4.000 0.848 -0.766 -1.082 1.206 0.094 RESID 91 (F): -4.659 0.237 -1.062 -0.795 2.743 0.490 RESID 92 (N): -3.864 0.251 0.893 -0.967 0.756 -0.035 RESID 93 (N): 1.215 0.081 0.261 -0.351 1.361 -0.682 RESID 94 (R): 4.293 -0.083 -0.153 0.208 0.133 0.322 RESID 95 (T): 1.733 -0.048 0.401 0.394 0.009 -0.204 RESID 96 (V): 0.169 0.035 -0.375 0.369 1.653 -0.045 RESID 97 (M): -0.656 1.228 -0.411 1.279 1.072 -0.915 RESID 98 (D): -0.918 0.005 1.082 0.931 -0.879 0.468 RESID 99 (N): 3.007 -0.078 0.930 0.887 -0.462 0.852 RESID 100 (I): -0.885 -0.057 -0.703 -2.311 -1.064 -0.701 RESID 101 (K): 2.374 -0.259 -1.857 1.247 1.107 1.017 RESID 102 (M): -1.257 -0.098 0.915 -0.197 -0.836 0.427 RESID 103 (T): 0.448 -0.074 -0.184 -1.054 -0.701 -0.857 RESID 104 (L): -1.223 0.004 -1.094 -0.510 1.284 -0.221 RESID 105 (Q): 2.042 -0.132 -0.241 0.835 0.618 1.086 RESID 106 (Q): 0.996 -0.007 0.064 0.133 -0.199 -0.566 RESID 107 (I): 2.218 -0.435 -0.421 1.383 0.953 0.505 RESID 108 (I): -3.137 2.403 0.945 0.635 1.719 0.257 RESID 109 (S): -1.266 0.340 -0.575 0.834 0.443 -0.462 RESID 110 (R): 0.618 -0.007 0.043 -0.241 -0.548 -0.657 RESID 111 (Y): -0.683 0.367 -0.115 0.806 -0.018 -0.875 RESID 112 (K): 2.261 0.198 -0.054 0.075 0.550 0.688 RESID 113 (D): 0.190 0.154 -0.307 -0.665 0.055 -0.197 RESID 114 (A): 2.642 0.003 0.168 1.143 -0.506 0.219 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 109 Average Difference: -0.209 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 118 Average Difference: -0.120 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 109 Average Difference: 0.079 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 113 Average Difference: 0.127 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 108 Average Difference: -0.398 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 109 Average Difference: -0.012 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 115.170 -2.115 RESID 2 (S): HA 4.418 4.418 4.179 0.239 RESID 2 (S): C 174.994 174.994 175.136 -0.142 RESID 2 (S): CA 58.540 58.540 60.536 -1.996 RESID 2 (S): CB 63.748 63.748 62.867 0.881 RESID 2 (S): H 8.061 8.061 8.565 -0.504 RESID 3 (H): N 119.062 119.062 119.561 -0.499 RESID 3 (H): HA 4.735 4.735 4.620 0.115 RESID 3 (H): C 173.417 173.417 173.779 -0.362 RESID 3 (H): CA 55.304 55.304 55.637 -0.333 RESID 3 (H): CB 29.547 29.547 29.338 0.209 RESID 3 (H): H 8.410 8.410 8.423 -0.013 RESID 4 (S): N 113.520 113.520 113.129 0.391 RESID 4 (S): HA 5.516 5.516 5.204 0.312 RESID 4 (S): C 173.602 173.602 173.071 0.531 RESID 4 (S): CA 57.005 57.005 57.209 -0.204 RESID 4 (S): CB 65.989 65.989 66.621 -0.632 RESID 4 (S): H 7.817 7.817 7.500 0.317 RESID 5 (G): N 106.959 106.959 105.793 1.166 RESID 5 (G): C 171.058 171.058 172.116 -1.058 RESID 5 (G): CA 45.471 45.471 45.753 -0.282 RESID 5 (G): H 8.356 8.356 8.543 -0.186 RESID 6 (A): N 125.264 125.264 124.836 0.428 RESID 6 (A): HA 4.961 4.961 4.737 0.224 RESID 6 (A): C 176.831 176.831 175.590 1.241 RESID 6 (A): CA 52.745 52.745 51.716 1.029 RESID 6 (A): CB 19.380 19.380 20.442 -1.062 RESID 6 (A): H 8.641 8.641 8.613 0.028 RESID 7 (A): N 119.937 119.937 122.287 -2.350 RESID 7 (A): HA 4.655 4.655 4.609 0.046 RESID 7 (A): C 176.683 176.683 175.471 1.212 RESID 7 (A): CA 51.745 51.745 50.702 1.043 RESID 7 (A): CB 24.037 24.037 21.897 2.140 RESID 7 (A): H 8.370 8.370 8.984 -0.614 RESID 8 (I): N 125.430 125.430 119.690 5.740 RESID 8 (I): HA 4.995 4.995 5.274 -0.279 RESID 8 (I): C 175.310 175.310 174.857 0.453 RESID 8 (I): CA 59.952 59.952 58.456 1.496 RESID 8 (I): CB 39.687 39.687 37.955 1.732 RESID 8 (I): H 9.349 9.349 8.410 0.939 RESID 9 (F): N 128.906 128.906 127.918 0.988 RESID 9 (F): HA 4.292 4.292 4.549 -0.257 RESID 9 (F): C 173.925 173.925 174.744 -0.819 RESID 9 (F): CA 56.271 56.271 55.110 1.161 RESID 9 (F): CB 39.567 39.567 39.351 0.216 RESID 9 (F): H 8.450 8.450 8.914 -0.464 RESID 10 (E): N 126.509 126.509 127.739 -1.230 RESID 10 (E): HA 3.204 3.204 3.837 -0.633 RESID 10 (E): C 175.157 175.157 175.690 -0.533 RESID 10 (E): CA 56.779 56.779 57.214 -0.435 RESID 10 (E): CB 26.449 26.449 28.147 -1.698 RESID 10 (E): H 8.749 8.749 8.796 -0.047 RESID 11 (K): N 105.729 105.729 112.629 -6.900 RESID 11 (K): HA 3.403 3.403 3.924 -0.521 RESID 11 (K): C 175.543 175.543 175.212 0.331 RESID 11 (K): CA 58.554 58.554 57.995 0.559 RESID 11 (K): CB 30.177 30.177 32.361 -2.184 RESID 11 (K): H 7.931 7.931 8.462 -0.531 RESID 12 (V): N 123.753 123.753 120.427 3.326 RESID 12 (V): HA 4.417 4.417 4.281 0.136 RESID 12 (V): C 175.120 175.120 175.257 -0.137 RESID 12 (V): CA 61.772 61.772 61.262 0.510 RESID 12 (V): CB 34.281 34.281 34.317 -0.036 RESID 12 (V): H 7.901 7.901 7.246 0.655 RESID 13 (S): N 121.941 121.941 120.979 0.962 RESID 13 (S): HA 4.627 4.627 4.890 -0.263 RESID 13 (S): C 175.339 175.339 174.424 0.915 RESID 13 (S): CA 59.813 59.813 58.107 1.706 RESID 13 (S): CB 63.763 63.763 63.352 0.411 RESID 13 (S): H 8.876 8.876 8.786 0.090 RESID 14 (G): N 113.199 113.199 112.881 0.318 RESID 14 (G): C 172.742 172.742 171.899 0.843 RESID 14 (G): CA 46.520 46.520 43.803 2.717 RESID 14 (G): H 8.277 8.277 9.810 -1.533 RESID 15 (I): N 123.240 123.240 119.408 3.832 RESID 15 (I): HA 4.810 4.810 4.429 0.381 RESID 15 (I): C 175.370 175.370 174.111 1.259 RESID 15 (I): CA 59.320 59.320 58.612 0.708 RESID 15 (I): CB 41.606 41.606 38.635 2.971 RESID 15 (I): H 8.298 8.298 8.732 -0.434 RESID 16 (I): N 127.865 127.865 128.806 -0.941 RESID 16 (I): HA 5.000 5.000 4.560 0.440 RESID 16 (I): C 173.119 173.119 174.138 -1.019 RESID 16 (I): CA 59.755 59.755 60.061 -0.306 RESID 16 (I): CB 41.868 41.868 39.493 2.375 RESID 16 (I): H 9.428 9.428 9.037 0.391 RESID 17 (A): N 127.742 127.742 131.861 -4.119 RESID 17 (A): HA 5.074 5.074 4.957 0.117 RESID 17 (A): C 176.203 176.203 176.408 -0.205 RESID 17 (A): CA 51.391 51.391 50.154 1.237 RESID 17 (A): CB 22.190 22.190 21.029 1.161 RESID 17 (A): H 8.966 8.966 8.839 0.127 RESID 18 (I): N 122.269 122.269 124.381 -2.112 RESID 18 (I): HA 4.621 4.621 4.206 0.415 RESID 18 (I): C 174.306 174.306 175.779 -1.473 RESID 18 (I): CA 60.500 60.500 61.429 -0.929 RESID 18 (I): CB 39.147 39.147 39.405 -0.258 RESID 18 (I): H 8.672 8.672 8.409 0.263 RESID 19 (N): N 127.575 127.575 124.911 2.664 RESID 19 (N): HA 5.062 5.062 4.802 0.260 RESID 19 (N): C 174.730 174.730 174.627 0.103 RESID 19 (N): CA 51.729 51.729 52.397 -0.668 RESID 19 (N): CB 39.496 39.496 39.898 -0.402 RESID 19 (N): H 9.350 9.350 9.065 0.285 RESID 20 (E): N 121.547 121.547 123.651 -2.104 RESID 20 (E): HA 4.677 4.677 4.084 0.593 RESID 20 (E): C 176.091 176.091 175.844 0.247 RESID 20 (E): CA 55.802 55.802 57.457 -1.655 RESID 20 (E): CB 30.672 30.672 29.745 0.927 RESID 20 (E): H 9.037 9.037 8.124 0.913 RESID 21 (D): N 121.086 121.086 117.431 3.655 RESID 21 (D): HA 4.629 4.629 4.561 0.068 RESID 21 (D): C 175.651 175.651 175.864 -0.213 RESID 21 (D): CA 55.499 55.499 54.373 1.126 RESID 21 (D): CB 40.550 40.550 40.807 -0.257 RESID 21 (D): H 8.706 8.706 8.198 0.508 RESID 22 (V): N 113.108 113.108 118.435 -5.327 RESID 22 (V): HA 4.316 4.316 4.328 -0.012 RESID 22 (V): C 173.407 173.407 174.518 -1.111 RESID 22 (V): CA 59.153 59.153 59.657 -0.504 RESID 22 (V): CB 34.029 34.029 33.716 0.313 RESID 22 (V): H 6.819 6.819 7.259 -0.440 RESID 23 (S): N 115.009 115.009 115.007 0.002 RESID 23 (S): HA 4.735 4.735 4.533 0.202 RESID 23 (S): CA 53.848 53.848 56.987 -3.139 RESID 23 (S): CB 64.810 64.810 64.274 0.536 RESID 23 (S): H 8.032 8.032 8.173 -0.141 RESID 24 (P): HA 4.784 4.784 4.320 0.464 RESID 24 (P): C 174.825 174.825 175.726 -0.901 RESID 24 (P): CA 62.848 62.848 62.374 0.474 RESID 24 (P): CB 34.801 34.801 31.844 2.957 RESID 25 (A): N 120.477 120.477 122.135 -1.658 RESID 25 (A): HA 4.515 4.515 4.220 0.295 RESID 25 (A): C 175.878 175.878 176.915 -1.037 RESID 25 (A): CA 52.608 52.608 52.503 0.105 RESID 25 (A): CB 20.454 20.454 20.348 0.106 RESID 25 (A): H 8.013 8.013 8.186 -0.173 RESID 26 (E): N 115.417 115.417 114.989 0.428 RESID 26 (E): HA 5.071 5.071 5.150 -0.079 RESID 26 (E): C 174.599 174.599 174.447 0.152 RESID 26 (E): CA 53.987 53.987 55.593 -1.606 RESID 26 (E): CB 34.265 34.265 34.842 -0.577 RESID 26 (E): H 7.821 7.821 7.951 -0.130 RESID 27 (L): N 124.622 124.622 123.881 0.741 RESID 27 (L): HA 5.038 5.038 4.787 0.251 RESID 27 (L): C 174.704 174.704 174.664 0.040 RESID 27 (L): CA 53.757 53.757 53.552 0.205 RESID 27 (L): CB 45.646 45.646 45.430 0.216 RESID 27 (L): H 8.863 8.863 9.208 -0.345 RESID 28 (T): N 121.755 121.755 120.829 0.926 RESID 28 (T): HA 5.152 5.152 4.951 0.201 RESID 28 (T): C 172.573 172.573 173.099 -0.526 RESID 28 (T): CA 61.452 61.452 62.118 -0.666 RESID 28 (T): CB 71.480 71.480 69.910 1.570 RESID 28 (T): H 9.276 9.276 8.127 1.149 RESID 29 (W): N 128.764 128.764 130.904 -2.140 RESID 29 (W): HA 5.448 5.448 5.181 0.267 RESID 29 (W): C 173.881 173.881 174.270 -0.389 RESID 29 (W): CA 55.790 55.790 56.273 -0.483 RESID 29 (W): CB 32.330 32.330 31.054 1.276 RESID 29 (W): H 9.383 9.383 9.620 -0.237 RESID 30 (R): N 126.417 126.417 129.814 -3.397 RESID 30 (R): HA 4.807 4.807 4.550 0.257 RESID 30 (R): C 174.712 174.712 175.262 -0.550 RESID 30 (R): CA 53.468 53.468 53.990 -0.522 RESID 30 (R): CB 33.818 33.818 33.777 0.041 RESID 30 (R): H 7.579 7.579 9.118 -1.539 RESID 31 (S): N 118.415 118.415 120.527 -2.112 RESID 31 (S): HA 4.480 4.480 3.663 0.817 RESID 31 (S): C 176.360 176.360 175.219 1.141 RESID 31 (S): CA 58.070 58.070 60.420 -2.350 RESID 31 (S): CB 64.272 64.272 64.004 0.268 RESID 31 (S): H 8.078 8.078 8.520 -0.442 RESID 32 (T): N 119.175 119.175 120.839 -1.664 RESID 32 (T): HA 3.847 3.847 4.166 -0.319 RESID 32 (T): C 175.602 175.602 175.373 0.229 RESID 32 (T): CA 66.265 66.265 65.742 0.523 RESID 32 (T): CB 68.557 68.557 69.081 -0.524 RESID 32 (T): H 8.520 8.520 8.465 0.055 RESID 33 (D): N 117.286 117.286 120.625 -3.339 RESID 33 (D): HA 4.617 4.617 4.624 -0.007 RESID 33 (D): C 177.056 177.056 176.554 0.502 RESID 33 (D): CA 54.225 54.225 54.204 0.021 RESID 33 (D): CB 40.878 40.878 41.239 -0.361 RESID 33 (D): H 8.223 8.223 8.006 0.217 RESID 34 (G): N 109.197 109.197 105.815 3.382 RESID 34 (G): C 173.762 173.762 174.251 -0.489 RESID 34 (G): CA 45.399 45.399 45.387 0.012 RESID 34 (G): H 7.914 7.914 8.305 -0.391 RESID 35 (D): N 118.081 118.081 118.731 -0.650 RESID 35 (D): HA 4.519 4.519 4.660 -0.141 RESID 35 (D): C 175.366 175.366 175.819 -0.453 RESID 35 (D): CA 54.860 54.860 54.730 0.130 RESID 35 (D): CB 40.973 40.973 41.429 -0.456 RESID 35 (D): H 8.238 8.238 8.328 -0.090 RESID 36 (K): N 120.362 120.362 116.643 3.719 RESID 36 (K): HA 4.834 4.834 4.416 0.418 RESID 36 (K): C 174.568 174.568 173.595 0.973 RESID 36 (K): CA 55.536 55.536 55.436 0.100 RESID 36 (K): CB 35.779 35.779 35.111 0.668 RESID 36 (K): H 7.749 7.749 7.755 -0.006 RESID 37 (V): N 121.758 121.758 119.538 2.220 RESID 37 (V): HA 5.271 5.271 5.190 0.081 RESID 37 (V): C 175.209 175.209 173.917 1.292 RESID 37 (V): CA 60.263 60.263 60.377 -0.113 RESID 37 (V): CB 35.983 35.983 34.894 1.089 RESID 37 (V): H 8.526 8.526 8.300 0.226 RESID 38 (H): N 126.087 126.087 125.804 0.283 RESID 38 (H): HA 5.021 5.021 4.988 0.033 RESID 38 (H): C 173.116 173.116 174.158 -1.042 RESID 38 (H): CA 55.808 55.808 54.733 1.075 RESID 38 (H): CB 32.983 32.983 32.805 0.178 RESID 38 (H): H 9.633 9.633 9.537 0.096 RESID 39 (T): N 124.455 124.455 120.079 4.376 RESID 39 (T): HA 5.155 5.155 5.259 -0.104 RESID 39 (T): C 173.102 173.102 173.464 -0.362 RESID 39 (T): CA 61.637 61.637 61.707 -0.070 RESID 39 (T): CB 70.716 70.716 70.017 0.699 RESID 39 (T): H 8.415 8.415 8.615 -0.200 RESID 40 (V): N 126.066 126.066 123.765 2.301 RESID 40 (V): HA 3.953 3.953 4.144 -0.191 RESID 40 (V): C 174.693 174.693 173.899 0.794 RESID 40 (V): CA 60.348 60.348 60.531 -0.183 RESID 40 (V): CB 34.274 34.274 35.967 -1.693 RESID 40 (V): H 9.387 9.387 9.151 0.236 RESID 41 (V): N 129.775 129.775 128.574 1.201 RESID 41 (V): HA 3.988 3.988 4.385 -0.397 RESID 41 (V): C 179.424 179.424 176.541 2.883 RESID 41 (V): CA 63.744 63.744 60.890 2.854 RESID 41 (V): CB 30.951 30.951 30.672 0.279 RESID 41 (V): H 9.021 9.021 8.840 0.181 RESID 42 (L): N 129.645 129.645 128.338 1.307 RESID 42 (L): HA 3.973 3.973 4.075 -0.102 RESID 42 (L): C 176.259 176.259 177.948 -1.689 RESID 42 (L): CA 58.643 58.643 57.561 1.082 RESID 42 (L): CB 40.828 40.828 41.174 -0.346 RESID 42 (L): H 9.147 9.147 8.614 0.533 RESID 43 (S): N 110.158 110.158 112.138 -1.980 RESID 43 (S): HA 4.310 4.310 4.284 0.026 RESID 43 (S): C 175.263 175.263 175.896 -0.633 RESID 43 (S): CA 59.620 59.620 60.821 -1.201 RESID 43 (S): CB 61.543 61.543 63.514 -1.971 RESID 43 (S): H 7.006 7.006 8.394 -1.388 RESID 44 (T): N 110.206 110.206 113.866 -3.660 RESID 44 (T): HA 4.504 4.504 4.183 0.321 RESID 44 (T): C 173.489 173.489 175.911 -2.422 RESID 44 (T): CA 62.024 62.024 64.260 -2.236 RESID 44 (T): CB 69.805 69.805 69.014 0.790 RESID 44 (T): H 7.571 7.571 7.793 -0.222 RESID 45 (I): N 120.322 120.322 123.975 -3.653 RESID 45 (I): HA 4.267 4.267 4.249 0.018 RESID 45 (I): C 174.103 174.103 176.245 -2.142 RESID 45 (I): CA 57.970 57.970 61.662 -3.692 RESID 45 (I): CB 36.560 36.560 35.808 0.752 RESID 45 (I): H 6.975 6.975 8.059 -1.084 RESID 46 (D): N 126.492 126.492 128.076 -1.584 RESID 46 (D): HA 4.711 4.711 4.407 0.304 RESID 46 (D): C 175.431 175.431 175.390 0.041 RESID 46 (D): CA 54.833 54.833 56.233 -1.400 RESID 46 (D): CB 44.535 44.535 41.919 2.616 RESID 46 (D): H 9.262 9.262 8.845 0.417 RESID 47 (K): N 112.726 112.726 112.081 0.645 RESID 47 (K): HA 4.707 4.707 4.459 0.248 RESID 47 (K): C 172.673 172.673 174.144 -1.471 RESID 47 (K): CA 54.821 54.821 55.252 -0.430 RESID 47 (K): CB 36.609 36.609 34.106 2.503 RESID 47 (K): H 7.572 7.572 7.383 0.189 RESID 48 (L): N 124.840 124.840 122.216 2.624 RESID 48 (L): HA 5.051 5.051 4.906 0.145 RESID 48 (L): C 173.965 173.965 176.059 -2.094 RESID 48 (L): CA 53.020 53.020 54.349 -1.329 RESID 48 (L): CB 45.564 45.564 43.430 2.134 RESID 48 (L): H 9.013 9.013 8.589 0.424 RESID 49 (Q): N 121.648 121.648 126.202 -4.554 RESID 49 (Q): HA 5.518 5.518 4.743 0.775 RESID 49 (Q): C 174.700 174.700 173.816 0.884 RESID 49 (Q): CA 53.599 53.599 54.208 -0.609 RESID 49 (Q): CB 34.026 34.026 32.675 1.351 RESID 49 (Q): H 9.260 9.260 9.408 -0.148 RESID 50 (A): N 122.020 122.020 125.445 -3.425 RESID 50 (A): HA 5.747 5.747 5.026 0.721 RESID 50 (A): C 177.167 177.167 176.012 1.155 RESID 50 (A): CA 50.592 50.592 51.078 -0.486 RESID 50 (A): CB 24.363 24.363 22.137 2.225 RESID 50 (A): H 9.286 9.286 8.272 1.014 RESID 51 (T): N 114.222 114.222 115.425 -1.203 RESID 51 (T): HA 4.735 4.735 4.300 0.435 RESID 51 (T): CA 59.228 59.228 61.525 -2.297 RESID 51 (T): CB 67.954 67.954 68.100 -0.146 RESID 51 (T): H 8.340 8.340 8.932 -0.592 RESID 52 (P): HA 4.570 4.570 4.455 0.115 RESID 52 (P): C 178.621 178.621 177.423 1.198 RESID 52 (P): CA 62.428 62.428 62.425 0.003 RESID 52 (P): CB 32.719 32.719 32.715 0.004 RESID 53 (A): N 126.566 126.566 123.398 3.168 RESID 53 (A): HA 4.055 4.055 4.132 -0.077 RESID 53 (A): C 177.578 177.578 178.699 -1.121 RESID 53 (A): CA 54.820 54.820 54.452 0.368 RESID 53 (A): CB 17.857 17.857 18.746 -0.889 RESID 53 (A): H 9.109 9.109 8.473 0.636 RESID 54 (S): N 107.184 107.184 111.965 -4.781 RESID 54 (S): HA 4.235 4.235 4.316 -0.081 RESID 54 (S): C 174.838 174.838 174.572 0.266 RESID 54 (S): CA 58.116 58.116 59.058 -0.942 RESID 54 (S): CB 63.021 63.021 63.241 -0.220 RESID 54 (S): H 7.595 7.595 8.172 -0.577 RESID 55 (S): N 117.098 117.098 117.648 -0.550 RESID 55 (S): HA 4.484 4.484 4.507 -0.023 RESID 55 (S): C 174.833 174.833 173.627 1.206 RESID 55 (S): CA 57.510 57.510 58.042 -0.532 RESID 55 (S): CB 64.121 64.121 63.957 0.164 RESID 55 (S): H 7.613 7.613 7.403 0.210 RESID 56 (E): N 125.258 125.258 124.816 0.442 RESID 56 (E): HA 4.129 4.129 4.027 0.102 RESID 56 (E): C 177.852 177.852 176.180 1.672 RESID 56 (E): CA 57.612 57.612 58.061 -0.449 RESID 56 (E): CB 29.424 29.424 30.009 -0.585 RESID 56 (E): H 8.849 8.849 8.774 0.075 RESID 57 (K): N 119.058 119.058 118.556 0.502 RESID 57 (K): HA 4.299 4.299 4.281 0.018 RESID 57 (K): C 175.699 175.699 175.712 -0.013 RESID 57 (K): CA 55.645 55.645 55.471 0.174 RESID 57 (K): CB 33.270 33.270 32.332 0.938 RESID 57 (K): H 8.060 8.060 7.844 0.216 RESID 58 (M): N 123.967 123.967 121.519 2.448 RESID 58 (M): HA 4.345 4.345 4.979 -0.634 RESID 58 (M): C 174.213 174.213 174.810 -0.597 RESID 58 (M): CA 55.170 55.170 53.683 1.487 RESID 58 (M): CB 35.330 35.330 32.227 3.103 RESID 58 (M): H 8.828 8.828 8.539 0.289 RESID 59 (M): N 120.929 120.929 121.825 -0.896 RESID 59 (M): HA 5.905 5.905 5.414 0.491 RESID 59 (M): C 174.521 174.521 174.012 0.509 RESID 59 (M): CA 55.038 55.038 55.604 -0.566 RESID 59 (M): CB 39.549 39.549 37.966 1.583 RESID 59 (M): H 8.528 8.528 9.378 -0.850 RESID 60 (L): N 117.623 117.623 120.618 -2.995 RESID 60 (L): HA 5.665 5.665 5.257 0.408 RESID 60 (L): C 175.763 175.763 175.314 0.449 RESID 60 (L): CA 53.185 53.185 53.759 -0.574 RESID 60 (L): CB 47.561 47.561 45.681 1.880 RESID 60 (L): H 9.052 9.052 9.778 -0.726 RESID 61 (R): N 120.407 120.407 121.023 -0.616 RESID 61 (R): HA 5.471 5.471 5.632 -0.161 RESID 61 (R): C 173.286 173.286 173.777 -0.491 RESID 61 (R): CA 54.931 54.931 54.966 -0.035 RESID 61 (R): CB 35.335 35.335 35.361 -0.026 RESID 61 (R): H 9.180 9.180 9.556 -0.376 RESID 62 (L): N 126.471 126.471 126.264 0.207 RESID 62 (L): HA 5.198 5.198 5.217 -0.019 RESID 62 (L): C 175.447 175.447 176.095 -0.648 RESID 62 (L): CA 54.408 54.408 54.245 0.163 RESID 62 (L): CB 43.433 43.433 44.545 -1.112 RESID 62 (L): H 9.203 9.203 9.365 -0.162 RESID 63 (I): N 123.282 123.282 123.893 -0.611 RESID 63 (I): HA 4.697 4.697 4.185 0.512 RESID 63 (I): C 176.525 176.525 176.178 0.347 RESID 63 (I): CA 59.676 59.676 60.302 -0.626 RESID 63 (I): CB 38.705 38.705 38.637 0.068 RESID 63 (I): H 8.983 8.983 8.652 0.331 RESID 64 (G): N 115.647 115.647 110.409 5.238 RESID 64 (G): C 172.300 172.300 173.111 -0.811 RESID 64 (G): CA 45.662 45.662 43.708 1.954 RESID 64 (G): H 9.372 9.372 8.358 1.014 RESID 65 (K): N 119.107 119.107 125.696 -6.589 RESID 65 (K): HA 4.306 4.306 4.262 0.044 RESID 65 (K): C 177.404 177.404 176.405 0.999 RESID 65 (K): CA 56.501 56.501 56.839 -0.338 RESID 65 (K): CB 34.418 34.418 32.707 1.711 RESID 65 (K): H 8.289 8.289 8.048 0.241 RESID 66 (V): N 122.231 122.231 124.305 -2.074 RESID 66 (V): HA 4.079 4.079 4.151 -0.072 RESID 66 (V): C 175.253 175.253 175.235 0.018 RESID 66 (V): CA 62.136 62.136 60.830 1.306 RESID 66 (V): CB 33.284 33.284 33.888 -0.604 RESID 66 (V): H 8.607 8.607 8.404 0.203 RESID 67 (D): N 125.538 125.538 125.282 0.256 RESID 67 (D): HA 4.699 4.699 4.887 -0.188 RESID 67 (D): C 176.601 176.601 175.987 0.614 RESID 67 (D): CA 53.058 53.058 53.832 -0.774 RESID 67 (D): CB 40.872 40.872 41.202 -0.329 RESID 67 (D): H 8.457 8.457 8.552 -0.095 RESID 68 (E): N 124.433 124.433 118.400 6.033 RESID 68 (E): HA 4.124 4.124 4.171 -0.047 RESID 68 (E): C 177.344 177.344 176.771 0.573 RESID 68 (E): CA 57.635 57.635 58.132 -0.497 RESID 68 (E): CB 29.680 29.680 29.556 0.124 RESID 68 (E): H 8.712 8.712 8.500 0.212 RESID 69 (S): N 115.596 115.596 113.321 2.275 RESID 69 (S): HA 4.328 4.328 4.568 -0.240 RESID 69 (S): C 175.180 175.180 173.872 1.308 RESID 69 (S): CA 60.146 60.146 58.177 1.969 RESID 69 (S): CB 63.383 63.383 63.246 0.137 RESID 69 (S): H 8.467 8.467 8.012 0.455 RESID 70 (K): N 121.738 121.738 121.674 0.064 RESID 70 (K): HA 4.406 4.406 4.512 -0.106 RESID 70 (K): C 176.165 176.165 175.757 0.408 RESID 70 (K): CA 55.410 55.410 55.989 -0.578 RESID 70 (K): CB 32.500 32.500 34.120 -1.620 RESID 70 (K): H 7.675 7.675 7.561 0.114 RESID 71 (K): N 121.087 121.087 118.053 3.034 RESID 71 (K): HA 4.408 4.408 4.018 0.390 RESID 71 (K): C 176.134 176.134 175.205 0.929 RESID 71 (K): CA 56.605 56.605 57.185 -0.580 RESID 71 (K): CB 33.283 33.283 31.012 2.271 RESID 71 (K): H 7.739 7.739 8.166 -0.427 RESID 72 (R): N 122.147 122.147 122.444 -0.297 RESID 72 (R): HA 4.584 4.584 4.642 -0.058 RESID 72 (R): C 175.217 175.217 175.762 -0.545 RESID 72 (R): CA 55.041 55.041 54.202 0.839 RESID 72 (R): CB 32.354 32.354 32.161 0.193 RESID 72 (R): H 8.402 8.402 8.834 -0.432 RESID 73 (K): N 121.242 121.242 125.567 -4.325 RESID 73 (K): HA 4.899 4.899 4.719 0.180 RESID 73 (K): C 176.966 176.966 176.046 0.920 RESID 73 (K): CA 55.365 55.365 55.725 -0.360 RESID 73 (K): CB 34.631 34.631 33.619 1.012 RESID 73 (K): H 8.386 8.386 8.615 -0.229 RESID 74 (D): N 122.007 122.007 120.710 1.297 RESID 74 (D): HA 4.651 4.651 4.774 -0.123 RESID 74 (D): C 177.401 177.401 177.086 0.315 RESID 74 (D): CA 52.840 52.840 52.236 0.604 RESID 74 (D): CB 41.008 41.008 41.128 -0.120 RESID 74 (D): H 8.559 8.559 8.101 0.458 RESID 75 (N): N 116.263 116.263 116.261 0.002 RESID 75 (N): HA 4.535 4.535 4.518 0.017 RESID 75 (N): C 175.944 175.944 175.706 0.238 RESID 75 (N): CA 54.877 54.877 55.032 -0.155 RESID 75 (N): CB 38.110 38.110 38.760 -0.650 RESID 75 (N): H 8.414 8.414 8.539 -0.125 RESID 76 (E): N 118.940 118.940 117.446 1.494 RESID 76 (E): HA 4.393 4.393 4.441 -0.048 RESID 76 (E): C 176.512 176.512 175.888 0.624 RESID 76 (E): CA 56.166 56.166 55.476 0.690 RESID 76 (E): CB 30.010 30.010 29.784 0.226 RESID 76 (E): H 8.133 8.133 7.946 0.187 RESID 77 (G): N 108.056 108.056 108.248 -0.192 RESID 77 (G): C 174.193 174.193 174.310 -0.117 RESID 77 (G): CA 45.287 45.287 46.044 -0.757 RESID 77 (G): H 8.083 8.083 8.050 0.033 RESID 78 (N): N 119.896 119.896 119.167 0.729 RESID 78 (N): HA 4.742 4.742 4.671 0.071 RESID 78 (N): C 175.006 175.006 174.487 0.519 RESID 78 (N): CA 52.827 52.827 52.690 0.137 RESID 78 (N): CB 38.996 38.996 39.239 -0.243 RESID 78 (N): H 8.537 8.537 9.062 -0.525 RESID 79 (E): N 121.648 121.648 126.093 -4.445 RESID 79 (E): HA 4.471 4.471 4.264 0.207 RESID 79 (E): C 176.268 176.268 175.616 0.652 RESID 79 (E): CA 56.610 56.610 56.589 0.021 RESID 79 (E): CB 30.307 30.307 29.797 0.510 RESID 79 (E): H 8.674 8.674 8.746 -0.072 RESID 80 (V): N 124.083 124.083 128.459 -4.376 RESID 80 (V): HA 4.248 4.248 4.305 -0.057 RESID 80 (V): C 175.537 175.537 174.532 1.005 RESID 80 (V): CA 61.465 61.465 60.971 0.494 RESID 80 (V): CB 33.553 33.553 33.510 0.043 RESID 80 (V): H 8.554 8.554 9.080 -0.526 RESID 81 (V): N 126.640 126.640 128.798 -2.158 RESID 81 (V): HA 4.427 4.427 4.470 -0.043 RESID 81 (V): CA 59.605 59.605 58.607 0.998 RESID 81 (V): CB 32.876 32.876 32.906 -0.030 RESID 81 (V): H 8.390 8.390 8.584 -0.194 RESID 82 (P): HA 4.427 4.427 4.309 0.118 RESID 82 (P): C 176.034 176.034 175.494 0.540 RESID 82 (P): CA 62.710 62.710 63.569 -0.859 RESID 82 (P): CB 32.352 32.352 32.208 0.144 RESID 83 (K): N 121.719 121.719 119.979 1.740 RESID 83 (K): HA 4.548 4.548 4.617 -0.069 RESID 83 (K): CA 53.856 53.856 53.255 0.601 RESID 83 (K): CB 32.330 32.330 32.742 -0.412 RESID 83 (K): H 8.308 8.308 7.996 0.312 RESID 84 (P): HA 4.296 4.296 4.656 -0.360 RESID 84 (P): C 176.773 176.773 175.848 0.925 RESID 84 (P): CA 62.556 62.556 62.417 0.139 RESID 84 (P): CB 32.618 32.618 30.634 1.984 RESID 85 (Q): N 121.395 121.395 123.500 -2.105 RESID 85 (Q): HA 4.141 4.141 4.299 -0.158 RESID 85 (Q): C 174.940 174.940 174.989 -0.049 RESID 85 (Q): CA 56.062 56.062 55.101 0.961 RESID 85 (Q): CB 29.730 29.730 29.183 0.547 RESID 85 (Q): H 8.464 8.464 8.056 0.408 RESID 86 (R): N 121.035 121.035 124.969 -3.934 RESID 86 (R): HA 5.127 5.127 4.754 0.373 RESID 86 (R): C 175.052 175.052 175.754 -0.702 RESID 86 (R): CA 54.534 54.534 54.528 0.006 RESID 86 (R): CB 33.333 33.333 32.347 0.986 RESID 86 (R): H 8.248 8.248 8.424 -0.176 RESID 87 (H): N 120.780 120.780 122.493 -1.713 RESID 87 (H): HA 4.682 4.682 4.427 0.255 RESID 87 (H): C 173.558 173.558 173.224 0.334 RESID 87 (H): CA 54.192 54.192 54.508 -0.316 RESID 87 (H): CB 33.054 33.054 30.384 2.670 RESID 87 (H): H 8.659 8.659 9.082 -0.423 RESID 88 (M): N 126.780 126.780 123.277 3.503 RESID 88 (M): HA 5.283 5.283 4.588 0.696 RESID 88 (M): C 173.297 173.297 173.196 0.101 RESID 88 (M): CA 54.835 54.835 54.290 0.545 RESID 88 (M): CB 35.794 35.794 34.929 0.865 RESID 88 (M): H 8.710 8.710 7.992 0.718 RESID 89 (F): N 122.543 122.543 122.532 0.011 RESID 89 (F): HA 5.195 5.195 5.232 -0.037 RESID 89 (F): C 174.410 174.410 174.802 -0.392 RESID 89 (F): CA 56.379 56.379 55.618 0.761 RESID 89 (F): CB 44.189 44.189 41.275 2.914 RESID 89 (F): H 8.969 8.969 9.465 -0.496 RESID 90 (S): N 116.192 116.192 119.637 -3.445 RESID 90 (S): HA 5.696 5.696 4.824 0.872 RESID 90 (S): C 173.030 173.030 173.834 -0.804 RESID 90 (S): CA 56.771 56.771 58.489 -1.718 RESID 90 (S): CB 64.961 64.961 63.644 1.317 RESID 90 (S): H 8.657 8.657 8.543 0.114 RESID 91 (F): N 120.710 120.710 125.161 -4.451 RESID 91 (F): HA 4.887 4.887 4.815 0.072 RESID 91 (F): C 174.442 174.442 176.575 -2.133 RESID 91 (F): CA 57.425 57.425 57.636 -0.211 RESID 91 (F): CB 43.392 43.392 40.537 2.855 RESID 91 (F): H 9.001 9.001 8.596 0.405 RESID 92 (N): N 115.967 115.967 123.940 -7.973 RESID 92 (N): HA 5.107 5.107 4.861 0.246 RESID 92 (N): C 174.835 174.835 174.261 0.574 RESID 92 (N): CA 52.251 52.251 52.817 -0.566 RESID 92 (N): CB 39.889 39.889 37.997 1.892 RESID 92 (N): H 9.093 9.093 8.942 0.151 RESID 93 (N): N 118.401 118.401 116.375 2.026 RESID 93 (N): HA 4.922 4.922 4.791 0.131 RESID 93 (N): C 174.524 174.524 174.504 0.020 RESID 93 (N): CA 53.013 53.013 53.874 -0.861 RESID 93 (N): CB 41.761 41.761 39.765 1.996 RESID 93 (N): H 7.252 7.252 7.485 -0.233 RESID 94 (R): N 129.175 129.175 125.156 4.019 RESID 94 (R): HA 3.865 3.865 4.025 -0.160 RESID 94 (R): C 176.797 176.797 177.396 -0.599 RESID 94 (R): CA 59.483 59.483 59.175 0.308 RESID 94 (R): CB 30.129 30.129 30.269 -0.140 RESID 94 (R): H 9.309 9.309 8.842 0.467 RESID 95 (T): N 115.594 115.594 113.512 2.082 RESID 95 (T): HA 4.021 4.021 4.120 -0.099 RESID 95 (T): C 176.735 176.735 176.195 0.540 RESID 95 (T): CA 66.430 66.430 66.475 -0.045 RESID 95 (T): CB 68.357 68.357 68.620 -0.263 RESID 95 (T): H 7.973 7.973 8.159 -0.186 RESID 96 (V): N 121.833 121.833 121.295 0.538 RESID 96 (V): HA 3.783 3.783 3.651 0.132 RESID 96 (V): C 177.561 177.561 178.003 -0.442 RESID 96 (V): CA 66.125 66.125 66.771 -0.646 RESID 96 (V): CB 32.201 32.201 31.669 0.532 RESID 96 (V): H 7.565 7.565 7.668 -0.103 RESID 97 (M): N 117.429 117.429 117.803 -0.374 RESID 97 (M): HA 4.551 4.551 3.325 1.226 RESID 97 (M): C 177.257 177.257 177.557 -0.300 RESID 97 (M): CA 59.753 59.753 58.268 1.485 RESID 97 (M): CB 32.515 32.515 31.459 1.056 RESID 97 (M): H 7.336 7.336 7.969 -0.633 RESID 98 (D): N 118.159 118.159 119.595 -1.436 RESID 98 (D): HA 4.315 4.315 4.325 -0.010 RESID 98 (D): C 178.771 178.771 178.657 0.114 RESID 98 (D): CA 57.604 57.604 57.245 0.359 RESID 98 (D): CB 39.664 39.664 40.701 -1.037 RESID 98 (D): H 8.712 8.712 8.212 0.500 RESID 99 (N): N 120.354 120.354 117.645 2.709 RESID 99 (N): HA 4.480 4.480 4.580 -0.100 RESID 99 (N): C 178.232 178.232 176.840 1.392 RESID 99 (N): CA 56.300 56.300 55.359 0.941 RESID 99 (N): CB 38.448 38.448 38.813 -0.365 RESID 99 (N): H 8.084 8.084 7.744 0.340 RESID 100 (I): N 120.990 120.990 121.357 -0.367 RESID 100 (I): HA 3.637 3.637 3.985 -0.348 RESID 100 (I): C 177.463 177.463 177.918 -0.455 RESID 100 (I): CA 62.773 62.773 63.704 -0.931 RESID 100 (I): CB 35.467 35.467 37.752 -2.285 RESID 100 (I): H 8.017 8.017 8.418 -0.401 RESID 101 (K): N 120.814 120.814 120.137 0.677 RESID 101 (K): HA 3.635 3.635 3.840 -0.205 RESID 101 (K): C 177.365 177.365 178.994 -1.629 RESID 101 (K): CA 60.636 60.636 60.148 0.488 RESID 101 (K): CB 32.991 32.991 32.153 0.838 RESID 101 (K): H 8.944 8.944 8.390 0.554 RESID 102 (M): N 116.514 116.514 115.654 0.860 RESID 102 (M): HA 4.209 4.209 4.320 -0.111 RESID 102 (M): C 178.925 178.925 178.271 0.654 RESID 102 (M): CA 58.720 58.720 58.329 0.391 RESID 102 (M): CB 32.299 32.299 32.761 -0.462 RESID 102 (M): H 8.123 8.123 7.581 0.542 RESID 103 (T): N 118.583 118.583 118.150 0.433 RESID 103 (T): HA 3.882 3.882 4.101 -0.219 RESID 103 (T): C 176.474 176.474 176.373 0.101 RESID 103 (T): CA 66.489 66.489 66.560 -0.071 RESID 103 (T): CB 67.864 67.864 68.984 -1.120 RESID 103 (T): H 7.768 7.768 7.785 -0.017 RESID 104 (L): N 119.575 119.575 121.943 -2.368 RESID 104 (L): HA 3.882 3.882 3.913 -0.031 RESID 104 (L): C 177.935 177.935 178.846 -0.911 RESID 104 (L): CA 57.976 57.976 58.724 -0.748 RESID 104 (L): CB 42.322 42.322 41.520 0.802 RESID 104 (L): H 8.537 8.537 8.822 -0.285 RESID 105 (Q): N 119.463 119.463 116.931 2.532 RESID 105 (Q): HA 3.709 3.709 3.873 -0.164 RESID 105 (Q): C 178.507 178.507 178.743 -0.236 RESID 105 (Q): CA 59.740 59.740 58.655 1.085 RESID 105 (Q): CB 28.639 28.639 27.843 0.796 RESID 105 (Q): H 8.736 8.736 7.725 1.011 RESID 106 (Q): N 118.984 118.984 118.034 0.950 RESID 106 (Q): HA 3.976 3.976 3.972 0.004 RESID 106 (Q): C 178.454 178.454 178.237 0.217 RESID 106 (Q): CA 59.018 59.018 58.744 0.274 RESID 106 (Q): CB 28.452 28.452 28.622 -0.170 RESID 106 (Q): H 7.689 7.689 7.737 -0.048 RESID 107 (I): N 119.928 119.928 117.643 2.285 RESID 107 (I): HA 3.463 3.463 3.859 -0.396 RESID 107 (I): C 177.492 177.492 178.375 -0.883 RESID 107 (I): CA 65.442 65.442 63.850 1.592 RESID 107 (I): CB 39.495 39.495 38.390 1.105 RESID 107 (I): H 7.910 7.910 7.271 0.639 RESID 108 (I): N 117.958 117.958 121.429 -3.471 RESID 108 (I): HA 3.759 3.759 1.483 2.276 RESID 108 (I): C 178.625 178.625 177.840 0.785 RESID 108 (I): CA 65.579 65.579 64.810 0.769 RESID 108 (I): CB 38.252 38.252 36.586 1.666 RESID 108 (I): H 8.767 8.767 8.433 0.334 RESID 109 (S): N 113.450 113.450 114.826 -1.376 RESID 109 (S): HA 4.271 4.271 4.002 0.269 RESID 109 (S): C 175.966 175.966 176.259 -0.293 RESID 109 (S): CA 62.205 62.205 61.437 0.768 RESID 109 (S): CB 63.094 63.094 62.837 0.257 RESID 109 (S): H 7.797 7.797 8.201 -0.404 RESID 110 (R): N 120.739 120.739 120.292 0.447 RESID 110 (R): HA 4.119 4.119 4.132 -0.013 RESID 110 (R): C 179.056 179.056 179.291 -0.235 RESID 110 (R): CA 58.820 58.820 58.956 -0.136 RESID 110 (R): CB 29.799 29.799 30.258 -0.459 RESID 110 (R): H 7.450 7.450 8.053 -0.603 RESID 111 (Y): N 117.972 117.972 119.160 -1.188 RESID 111 (Y): HA 4.706 4.706 4.312 0.394 RESID 111 (Y): C 177.853 177.853 177.872 -0.019 RESID 111 (Y): CA 58.613 58.613 58.221 0.392 RESID 111 (Y): CB 37.308 37.308 37.423 -0.115 RESID 111 (Y): H 7.558 7.558 8.490 -0.932 RESID 112 (K): N 120.615 120.615 118.490 2.125 RESID 112 (K): HA 4.381 4.381 4.178 0.203 RESID 112 (K): C 177.893 177.893 177.891 0.002 RESID 112 (K): CA 57.589 57.589 57.575 0.014 RESID 112 (K): CB 32.603 32.603 32.037 0.566 RESID 112 (K): H 8.080 8.080 7.410 0.670 RESID 113 (D): N 120.325 120.325 120.055 0.270 RESID 113 (D): HA 4.644 4.644 4.477 0.167 RESID 113 (D): C 176.950 176.950 177.234 -0.284 RESID 113 (D): CA 55.263 55.263 55.974 -0.711 RESID 113 (D): CB 40.891 40.891 40.958 -0.067 RESID 113 (D): H 8.191 8.191 8.416 -0.225 RESID 114 (A): N 122.906 122.906 119.677 3.229 RESID 114 (A): HA 4.348 4.348 4.368 -0.020 RESID 114 (A): C 178.055 178.055 177.498 0.557 RESID 114 (A): CA 53.174 53.174 52.532 0.642 RESID 114 (A): CB 19.100 19.100 19.863 -0.763 RESID 114 (A): H 7.900 7.900 7.638 0.262 N HA C CA CB H RESID 3 (H): -0.499 0.115 -0.362 -0.333 0.209 -0.013 RESID 4 (S): 0.391 0.312 0.531 -0.204 -0.632 0.317 RESID 5 (G): 1.166 ----- -1.058 -0.282 ----- -0.186 RESID 6 (A): 0.428 0.224 1.241 1.029 -1.062 0.028 RESID 7 (A): -2.350 0.046 1.212 1.043 2.140 -0.614 RESID 8 (I): 5.740 -0.279 0.453 1.496 1.732 0.939 RESID 9 (F): 0.988 -0.257 -0.819 1.161 0.216 -0.464 RESID 10 (E): -1.230 -0.633 -0.533 -0.435 -1.698 -0.047 RESID 11 (K): -6.900 -0.521 0.331 0.559 -2.184 -0.531 RESID 12 (V): 3.326 0.136 -0.137 0.510 -0.036 0.655 RESID 13 (S): 0.962 -0.263 0.915 1.706 0.411 0.090 RESID 14 (G): 0.318 ----- 0.843 2.717 ----- -1.533 RESID 15 (I): 3.832 0.381 1.259 0.708 2.971 -0.434 RESID 16 (I): -0.941 0.440 -1.019 -0.306 2.375 0.391 RESID 17 (A): -4.119 0.117 -0.205 1.237 1.161 0.127 RESID 18 (I): -2.112 0.415 -1.473 -0.929 -0.258 0.263 RESID 19 (N): 2.664 0.260 0.103 -0.668 -0.402 0.285 RESID 20 (E): -2.104 0.593 0.247 -1.655 0.927 0.913 RESID 21 (D): 3.655 0.068 -0.213 1.126 -0.257 0.508 RESID 22 (V): -5.327 -0.012 -1.111 -0.504 0.313 -0.440 RESID 23 (S): 0.002 0.202 ----- -3.139 0.536 -0.141 RESID 24 (P): ----- 0.464 -0.901 0.474 2.957 ----- RESID 25 (A): -1.658 0.295 -1.037 0.105 0.106 -0.173 RESID 26 (E): 0.428 -0.079 0.152 -1.606 -0.577 -0.130 RESID 27 (L): 0.741 0.251 0.040 0.205 0.216 -0.345 RESID 28 (T): 0.926 0.201 -0.526 -0.666 1.570 1.149 RESID 29 (W): -2.140 0.267 -0.389 -0.483 1.276 -0.237 RESID 30 (R): -3.397 0.257 -0.550 -0.522 0.041 -1.539 RESID 31 (S): -2.112 0.817 1.141 -2.350 0.268 -0.442 RESID 32 (T): -1.664 -0.319 0.229 0.523 -0.524 0.055 RESID 33 (D): -3.339 -0.007 0.502 0.021 -0.361 0.217 RESID 34 (G): 3.382 ----- -0.489 0.012 ----- -0.391 RESID 35 (D): -0.650 -0.141 -0.453 0.130 -0.456 -0.090 RESID 36 (K): 3.719 0.418 0.973 0.100 0.668 -0.006 RESID 37 (V): 2.220 0.081 1.292 -0.113 1.089 0.226 RESID 38 (H): 0.283 0.033 -1.042 1.075 0.178 0.096 RESID 39 (T): 4.376 -0.104 -0.362 -0.070 0.699 -0.200 RESID 40 (V): 2.301 -0.191 0.794 -0.183 -1.693 0.236 RESID 41 (V): 1.201 -0.397 2.883 2.854 0.279 0.181 RESID 42 (L): 1.307 -0.102 -1.689 1.082 -0.346 0.533 RESID 43 (S): -1.980 0.026 -0.633 -1.201 -1.971 -1.388 RESID 44 (T): -3.660 0.321 -2.422 -2.236 0.790 -0.222 RESID 45 (I): -3.653 0.018 -2.142 -3.692 0.752 -1.084 RESID 46 (D): -1.584 0.304 0.041 -1.400 2.616 0.417 RESID 47 (K): 0.645 0.248 -1.471 -0.430 2.503 0.189 RESID 48 (L): 2.624 0.145 -2.094 -1.329 2.134 0.424 RESID 49 (Q): -4.554 0.775 0.884 -0.609 1.351 -0.148 RESID 50 (A): -3.425 0.721 1.155 -0.486 2.225 1.014 RESID 51 (T): -1.203 0.435 ----- -2.297 -0.146 -0.592 RESID 52 (P): ----- 0.115 1.198 0.003 0.004 ----- RESID 53 (A): 3.168 -0.077 -1.121 0.368 -0.889 0.636 RESID 54 (S): -4.781 -0.081 0.266 -0.942 -0.220 -0.577 RESID 55 (S): -0.550 -0.023 1.206 -0.532 0.164 0.210 RESID 56 (E): 0.442 0.102 1.672 -0.449 -0.585 0.075 RESID 57 (K): 0.502 0.018 -0.013 0.174 0.938 0.216 RESID 58 (M): 2.448 -0.634 -0.597 1.487 3.103 0.289 RESID 59 (M): -0.896 0.491 0.509 -0.566 1.583 -0.850 RESID 60 (L): -2.995 0.408 0.449 -0.574 1.880 -0.726 RESID 61 (R): -0.616 -0.161 -0.491 -0.035 -0.026 -0.376 RESID 62 (L): 0.207 -0.019 -0.648 0.163 -1.112 -0.162 RESID 63 (I): -0.611 0.512 0.347 -0.626 0.068 0.331 RESID 64 (G): 5.238 ----- -0.811 1.954 ----- 1.014 RESID 65 (K): -6.589 0.044 0.999 -0.338 1.711 0.241 RESID 66 (V): -2.074 -0.072 0.018 1.306 -0.604 0.203 RESID 67 (D): 0.256 -0.188 0.614 -0.774 -0.329 -0.095 RESID 68 (E): 6.033 -0.047 0.573 -0.497 0.124 0.212 RESID 69 (S): 2.275 -0.240 1.308 1.969 0.137 0.455 RESID 70 (K): 0.064 -0.106 0.408 -0.578 -1.620 0.114 RESID 71 (K): 3.034 0.390 0.929 -0.580 2.271 -0.427 RESID 72 (R): -0.297 -0.058 -0.545 0.839 0.193 -0.432 RESID 73 (K): -4.325 0.180 0.920 -0.360 1.012 -0.229 RESID 74 (D): 1.297 -0.123 0.315 0.604 -0.120 0.458 RESID 75 (N): 0.002 0.017 0.238 -0.155 -0.650 -0.125 RESID 76 (E): 1.494 -0.048 0.624 0.690 0.226 0.187 RESID 77 (G): -0.192 ----- -0.117 -0.757 ----- 0.033 RESID 78 (N): 0.729 0.071 0.519 0.137 -0.243 -0.525 RESID 79 (E): -4.445 0.207 0.652 0.021 0.510 -0.072 RESID 80 (V): -4.376 -0.057 1.005 0.494 0.043 -0.526 RESID 81 (V): -2.158 -0.043 ----- 0.998 -0.030 -0.194 RESID 82 (P): ----- 0.118 0.540 -0.859 0.144 ----- RESID 83 (K): 1.740 -0.069 ----- 0.601 -0.412 0.312 RESID 84 (P): ----- -0.360 0.925 0.139 1.984 ----- RESID 85 (Q): -2.105 -0.158 -0.049 0.961 0.547 0.408 RESID 86 (R): -3.934 0.373 -0.702 0.006 0.986 -0.176 RESID 87 (H): -1.713 0.255 0.334 -0.316 2.670 -0.423 RESID 88 (M): 3.503 0.696 0.101 0.545 0.865 0.718 RESID 89 (F): 0.011 -0.037 -0.392 0.761 2.914 -0.496 RESID 90 (S): -3.445 0.872 -0.804 -1.718 1.317 0.114 RESID 91 (F): -4.451 0.072 -2.133 -0.211 2.855 0.405 RESID 92 (N): -7.973 0.246 0.574 -0.566 1.892 0.151 RESID 93 (N): 2.026 0.131 0.020 -0.861 1.996 -0.233 RESID 94 (R): 4.019 -0.160 -0.599 0.308 -0.140 0.467 RESID 95 (T): 2.082 -0.099 0.540 -0.045 -0.263 -0.186 RESID 96 (V): 0.538 0.132 -0.442 -0.646 0.532 -0.103 RESID 97 (M): -0.374 1.226 -0.300 1.485 1.056 -0.633 RESID 98 (D): -1.436 -0.010 0.114 0.359 -1.037 0.500 RESID 99 (N): 2.709 -0.100 1.392 0.941 -0.365 0.340 RESID 100 (I): -0.367 -0.348 -0.455 -0.931 -2.285 -0.401 RESID 101 (K): 0.677 -0.205 -1.629 0.488 0.838 0.554 RESID 102 (M): 0.860 -0.111 0.654 0.391 -0.462 0.542 RESID 103 (T): 0.433 -0.219 0.101 -0.071 -1.120 -0.017 RESID 104 (L): -2.368 -0.031 -0.911 -0.748 0.802 -0.285 RESID 105 (Q): 2.532 -0.164 -0.236 1.085 0.796 1.011 RESID 106 (Q): 0.950 0.004 0.217 0.274 -0.170 -0.048 RESID 107 (I): 2.285 -0.396 -0.883 1.592 1.105 0.639 RESID 108 (I): -3.471 2.276 0.785 0.769 1.666 0.334 RESID 109 (S): -1.376 0.269 -0.293 0.768 0.257 -0.404 RESID 110 (R): 0.447 -0.013 -0.235 -0.136 -0.459 -0.603 RESID 111 (Y): -1.188 0.394 -0.019 0.392 -0.115 -0.932 RESID 112 (K): 2.125 0.203 0.002 0.014 0.566 0.670 RESID 113 (D): 0.270 0.167 -0.284 -0.711 -0.067 -0.225 RESID 114 (A): 3.229 -0.020 0.557 0.642 -0.763 0.262 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 109 Average Difference: 0.244 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 118 Average Difference: -0.108 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 109 Average Difference: -0.008 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 113 Average Difference: 0.019 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 108 Average Difference: -0.451 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 109 Average Difference: 0.009 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.072 -1.017 RESID 2 (S): HA 4.418 4.418 4.440 -0.022 RESID 2 (S): C 174.994 174.994 174.632 0.362 RESID 2 (S): CA 58.540 58.540 58.167 0.373 RESID 2 (S): CB 63.748 63.748 63.985 -0.237 RESID 2 (S): H 8.061 8.061 8.117 -0.056 RESID 3 (H): N 119.062 119.062 118.444 0.618 RESID 3 (H): HA 4.735 4.735 4.551 0.184 RESID 3 (H): C 173.417 173.417 173.700 -0.283 RESID 3 (H): CA 55.304 55.304 55.978 -0.674 RESID 3 (H): CB 29.547 29.547 29.605 -0.058 RESID 3 (H): H 8.410 8.410 8.351 0.059 RESID 4 (S): N 113.520 113.520 112.869 0.651 RESID 4 (S): HA 5.516 5.516 4.980 0.536 RESID 4 (S): C 173.602 173.602 172.794 0.808 RESID 4 (S): CA 57.005 57.005 57.437 -0.432 RESID 4 (S): CB 65.989 65.989 66.625 -0.636 RESID 4 (S): H 7.817 7.817 7.649 0.168 RESID 5 (G): N 106.959 106.959 106.762 0.197 RESID 5 (G): C 171.058 171.058 172.087 -1.029 RESID 5 (G): CA 45.471 45.471 45.817 -0.346 RESID 5 (G): H 8.356 8.356 8.980 -0.624 RESID 6 (A): N 125.264 125.264 123.591 1.673 RESID 6 (A): HA 4.961 4.961 4.591 0.370 RESID 6 (A): C 176.831 176.831 175.823 1.008 RESID 6 (A): CA 52.745 52.745 51.585 1.160 RESID 6 (A): CB 19.380 19.380 20.103 -0.723 RESID 6 (A): H 8.641 8.641 8.510 0.131 RESID 7 (A): N 119.937 119.937 122.860 -2.923 RESID 7 (A): HA 4.655 4.655 4.418 0.237 RESID 7 (A): C 176.683 176.683 175.545 1.138 RESID 7 (A): CA 51.745 51.745 50.158 1.587 RESID 7 (A): CB 24.037 24.037 22.393 1.644 RESID 7 (A): H 8.370 8.370 8.146 0.224 RESID 8 (I): N 125.430 125.430 119.426 6.004 RESID 8 (I): HA 4.995 4.995 5.217 -0.222 RESID 8 (I): C 175.310 175.310 174.958 0.352 RESID 8 (I): CA 59.952 59.952 58.287 1.665 RESID 8 (I): CB 39.687 39.687 38.535 1.152 RESID 8 (I): H 9.349 9.349 8.384 0.965 RESID 9 (F): N 128.906 128.906 127.713 1.193 RESID 9 (F): HA 4.292 4.292 4.395 -0.103 RESID 9 (F): C 173.925 173.925 174.547 -0.622 RESID 9 (F): CA 56.271 56.271 55.511 0.760 RESID 9 (F): CB 39.567 39.567 40.131 -0.564 RESID 9 (F): H 8.450 8.450 8.755 -0.305 RESID 10 (E): N 126.509 126.509 127.620 -1.111 RESID 10 (E): HA 3.204 3.204 3.775 -0.571 RESID 10 (E): C 175.157 175.157 175.721 -0.564 RESID 10 (E): CA 56.779 56.779 57.256 -0.477 RESID 10 (E): CB 26.449 26.449 27.561 -1.112 RESID 10 (E): H 8.749 8.749 8.788 -0.039 RESID 11 (K): N 105.729 105.729 110.827 -5.098 RESID 11 (K): HA 3.403 3.403 3.879 -0.476 RESID 11 (K): C 175.543 175.543 175.592 -0.049 RESID 11 (K): CA 58.554 58.554 57.623 0.931 RESID 11 (K): CB 30.177 30.177 30.900 -0.723 RESID 11 (K): H 7.931 7.931 8.437 -0.506 RESID 12 (V): N 123.753 123.753 121.129 2.624 RESID 12 (V): HA 4.417 4.417 4.279 0.138 RESID 12 (V): C 175.120 175.120 175.158 -0.038 RESID 12 (V): CA 61.772 61.772 61.394 0.378 RESID 12 (V): CB 34.281 34.281 34.463 -0.182 RESID 12 (V): H 7.901 7.901 7.347 0.554 RESID 13 (S): N 121.941 121.941 119.980 1.961 RESID 13 (S): HA 4.627 4.627 5.071 -0.444 RESID 13 (S): C 175.339 175.339 174.081 1.258 RESID 13 (S): CA 59.813 59.813 57.755 2.058 RESID 13 (S): CB 63.763 63.763 64.446 -0.683 RESID 13 (S): H 8.876 8.876 8.725 0.151 RESID 14 (G): N 113.199 113.199 114.847 -1.648 RESID 14 (G): C 172.742 172.742 172.813 -0.071 RESID 14 (G): CA 46.520 46.520 44.410 2.110 RESID 14 (G): H 8.277 8.277 8.610 -0.333 RESID 15 (I): N 123.240 123.240 120.163 3.077 RESID 15 (I): HA 4.810 4.810 4.513 0.297 RESID 15 (I): C 175.370 175.370 174.474 0.896 RESID 15 (I): CA 59.320 59.320 59.127 0.193 RESID 15 (I): CB 41.606 41.606 41.642 -0.036 RESID 15 (I): H 8.298 8.298 8.314 -0.016 RESID 16 (I): N 127.865 127.865 126.512 1.353 RESID 16 (I): HA 5.000 5.000 4.557 0.443 RESID 16 (I): C 173.119 173.119 174.157 -1.038 RESID 16 (I): CA 59.755 59.755 59.680 0.075 RESID 16 (I): CB 41.868 41.868 40.777 1.091 RESID 16 (I): H 9.428 9.428 9.029 0.399 RESID 17 (A): N 127.742 127.742 130.160 -2.418 RESID 17 (A): HA 5.074 5.074 4.916 0.158 RESID 17 (A): C 176.203 176.203 176.194 0.009 RESID 17 (A): CA 51.391 51.391 51.010 0.381 RESID 17 (A): CB 22.190 22.190 21.646 0.544 RESID 17 (A): H 8.966 8.966 8.241 0.725 RESID 18 (I): N 122.269 122.269 124.245 -1.976 RESID 18 (I): HA 4.621 4.621 4.135 0.486 RESID 18 (I): C 174.306 174.306 175.562 -1.256 RESID 18 (I): CA 60.500 60.500 61.278 -0.777 RESID 18 (I): CB 39.147 39.147 38.896 0.251 RESID 18 (I): H 8.672 8.672 8.533 0.139 RESID 19 (N): N 127.575 127.575 124.437 3.138 RESID 19 (N): HA 5.062 5.062 4.803 0.259 RESID 19 (N): C 174.730 174.730 174.717 0.013 RESID 19 (N): CA 51.729 51.729 52.361 -0.632 RESID 19 (N): CB 39.496 39.496 39.927 -0.431 RESID 19 (N): H 9.350 9.350 8.871 0.479 RESID 20 (E): N 121.547 121.547 123.021 -1.474 RESID 20 (E): HA 4.677 4.677 4.086 0.591 RESID 20 (E): C 176.091 176.091 176.050 0.041 RESID 20 (E): CA 55.802 55.802 58.029 -2.227 RESID 20 (E): CB 30.672 30.672 29.806 0.866 RESID 20 (E): H 9.037 9.037 8.235 0.802 RESID 21 (D): N 121.086 121.086 117.860 3.226 RESID 21 (D): HA 4.629 4.629 4.540 0.089 RESID 21 (D): C 175.651 175.651 176.043 -0.392 RESID 21 (D): CA 55.499 55.499 54.375 1.124 RESID 21 (D): CB 40.550 40.550 40.646 -0.096 RESID 21 (D): H 8.706 8.706 8.129 0.577 RESID 22 (V): N 113.108 113.108 116.761 -3.653 RESID 22 (V): HA 4.316 4.316 4.411 -0.095 RESID 22 (V): C 173.407 173.407 175.028 -1.621 RESID 22 (V): CA 59.153 59.153 60.074 -0.921 RESID 22 (V): CB 34.029 34.029 33.508 0.521 RESID 22 (V): H 6.819 6.819 7.238 -0.419 RESID 23 (S): N 115.009 115.009 112.812 2.197 RESID 23 (S): HA 4.735 4.735 4.611 0.124 RESID 23 (S): CA 53.848 53.848 57.515 -3.667 RESID 23 (S): CB 64.810 64.810 63.672 1.138 RESID 23 (S): H 8.032 8.032 8.263 -0.231 RESID 24 (P): HA 4.784 4.784 4.368 0.416 RESID 24 (P): C 174.825 174.825 175.845 -1.020 RESID 24 (P): CA 62.848 62.848 62.254 0.594 RESID 24 (P): CB 34.801 34.801 31.865 2.936 RESID 25 (A): N 120.477 120.477 121.378 -0.901 RESID 25 (A): HA 4.515 4.515 4.318 0.197 RESID 25 (A): C 175.878 175.878 176.847 -0.969 RESID 25 (A): CA 52.608 52.608 52.187 0.421 RESID 25 (A): CB 20.454 20.454 20.139 0.315 RESID 25 (A): H 8.013 8.013 8.226 -0.213 RESID 26 (E): N 115.417 115.417 114.709 0.708 RESID 26 (E): HA 5.071 5.071 5.112 -0.041 RESID 26 (E): C 174.599 174.599 174.676 -0.077 RESID 26 (E): CA 53.987 53.987 55.059 -1.072 RESID 26 (E): CB 34.265 34.265 33.248 1.017 RESID 26 (E): H 7.821 7.821 7.999 -0.178 RESID 27 (L): N 124.622 124.622 121.315 3.307 RESID 27 (L): HA 5.038 5.038 5.269 -0.231 RESID 27 (L): C 174.704 174.704 175.446 -0.742 RESID 27 (L): CA 53.757 53.757 53.289 0.468 RESID 27 (L): CB 45.646 45.646 44.540 1.106 RESID 27 (L): H 8.863 8.863 9.160 -0.297 RESID 28 (T): N 121.755 121.755 119.279 2.476 RESID 28 (T): HA 5.152 5.152 5.025 0.127 RESID 28 (T): C 172.573 172.573 173.291 -0.718 RESID 28 (T): CA 61.452 61.452 62.416 -0.964 RESID 28 (T): CB 71.480 71.480 70.141 1.339 RESID 28 (T): H 9.276 9.276 8.943 0.333 RESID 29 (W): N 128.764 128.764 130.791 -2.027 RESID 29 (W): HA 5.448 5.448 4.994 0.454 RESID 29 (W): C 173.881 173.881 174.379 -0.498 RESID 29 (W): CA 55.790 55.790 56.179 -0.389 RESID 29 (W): CB 32.330 32.330 31.115 1.215 RESID 29 (W): H 9.383 9.383 9.512 -0.129 RESID 30 (R): N 126.417 126.417 130.363 -3.946 RESID 30 (R): HA 4.807 4.807 4.627 0.180 RESID 30 (R): C 174.712 174.712 175.036 -0.324 RESID 30 (R): CA 53.468 53.468 53.768 -0.300 RESID 30 (R): CB 33.818 33.818 33.921 -0.103 RESID 30 (R): H 7.579 7.579 9.110 -1.531 RESID 31 (S): N 118.415 118.415 120.114 -1.699 RESID 31 (S): HA 4.480 4.480 3.691 0.789 RESID 31 (S): C 176.360 176.360 175.335 1.025 RESID 31 (S): CA 58.070 58.070 59.143 -1.073 RESID 31 (S): CB 64.272 64.272 63.802 0.470 RESID 31 (S): H 8.078 8.078 8.767 -0.689 RESID 32 (T): N 119.175 119.175 120.285 -1.110 RESID 32 (T): HA 3.847 3.847 4.130 -0.283 RESID 32 (T): C 175.602 175.602 175.478 0.124 RESID 32 (T): CA 66.265 66.265 65.428 0.837 RESID 32 (T): CB 68.557 68.557 68.774 -0.217 RESID 32 (T): H 8.520 8.520 8.197 0.323 RESID 33 (D): N 117.286 117.286 119.698 -2.412 RESID 33 (D): HA 4.617 4.617 4.586 0.031 RESID 33 (D): C 177.056 177.056 176.540 0.516 RESID 33 (D): CA 54.225 54.225 54.095 0.130 RESID 33 (D): CB 40.878 40.878 41.799 -0.921 RESID 33 (D): H 8.223 8.223 7.717 0.506 RESID 34 (G): N 109.197 109.197 108.621 0.576 RESID 34 (G): C 173.762 173.762 174.649 -0.887 RESID 34 (G): CA 45.399 45.399 44.967 0.432 RESID 34 (G): H 7.914 7.914 7.503 0.411 RESID 35 (D): N 118.081 118.081 119.867 -1.786 RESID 35 (D): HA 4.519 4.519 4.623 -0.104 RESID 35 (D): C 175.366 175.366 176.412 -1.046 RESID 35 (D): CA 54.860 54.860 55.520 -0.660 RESID 35 (D): CB 40.973 40.973 41.698 -0.725 RESID 35 (D): H 8.238 8.238 7.977 0.261 RESID 36 (K): N 120.362 120.362 116.306 4.056 RESID 36 (K): HA 4.834 4.834 4.358 0.476 RESID 36 (K): C 174.568 174.568 173.458 1.110 RESID 36 (K): CA 55.536 55.536 55.536 -0.000 RESID 36 (K): CB 35.779 35.779 34.790 0.989 RESID 36 (K): H 7.749 7.749 7.758 -0.009 RESID 37 (V): N 121.758 121.758 120.062 1.696 RESID 37 (V): HA 5.271 5.271 5.340 -0.069 RESID 37 (V): C 175.209 175.209 174.096 1.113 RESID 37 (V): CA 60.263 60.263 60.470 -0.207 RESID 37 (V): CB 35.983 35.983 35.089 0.894 RESID 37 (V): H 8.526 8.526 8.380 0.146 RESID 38 (H): N 126.087 126.087 126.795 -0.708 RESID 38 (H): HA 5.021 5.021 4.908 0.113 RESID 38 (H): C 173.116 173.116 174.475 -1.359 RESID 38 (H): CA 55.808 55.808 54.766 1.042 RESID 38 (H): CB 32.983 32.983 32.324 0.659 RESID 38 (H): H 9.633 9.633 9.618 0.015 RESID 39 (T): N 124.455 124.455 120.465 3.990 RESID 39 (T): HA 5.155 5.155 5.150 0.005 RESID 39 (T): C 173.102 173.102 173.714 -0.612 RESID 39 (T): CA 61.637 61.637 61.447 0.190 RESID 39 (T): CB 70.716 70.716 69.598 1.118 RESID 39 (T): H 8.415 8.415 8.617 -0.202 RESID 40 (V): N 126.066 126.066 124.780 1.286 RESID 40 (V): HA 3.953 3.953 4.216 -0.263 RESID 40 (V): C 174.693 174.693 173.834 0.859 RESID 40 (V): CA 60.348 60.348 60.547 -0.199 RESID 40 (V): CB 34.274 34.274 35.835 -1.561 RESID 40 (V): H 9.387 9.387 9.240 0.147 RESID 41 (V): N 129.775 129.775 128.223 1.552 RESID 41 (V): HA 3.988 3.988 4.539 -0.551 RESID 41 (V): C 179.424 179.424 176.917 2.507 RESID 41 (V): CA 63.744 63.744 60.971 2.773 RESID 41 (V): CB 30.951 30.951 31.515 -0.564 RESID 41 (V): H 9.021 9.021 8.781 0.240 RESID 42 (L): N 129.645 129.645 128.943 0.702 RESID 42 (L): HA 3.973 3.973 4.096 -0.123 RESID 42 (L): C 176.259 176.259 177.802 -1.543 RESID 42 (L): CA 58.643 58.643 57.461 1.182 RESID 42 (L): CB 40.828 40.828 41.228 -0.400 RESID 42 (L): H 9.147 9.147 8.814 0.333 RESID 43 (S): N 110.158 110.158 111.941 -1.783 RESID 43 (S): HA 4.310 4.310 4.172 0.138 RESID 43 (S): C 175.263 175.263 175.712 -0.449 RESID 43 (S): CA 59.620 59.620 60.299 -0.679 RESID 43 (S): CB 61.543 61.543 63.500 -1.957 RESID 43 (S): H 7.006 7.006 7.997 -0.991 RESID 44 (T): N 110.206 110.206 112.909 -2.703 RESID 44 (T): HA 4.504 4.504 4.187 0.317 RESID 44 (T): C 173.489 173.489 175.888 -2.399 RESID 44 (T): CA 62.024 62.024 63.723 -1.699 RESID 44 (T): CB 69.805 69.805 69.100 0.705 RESID 44 (T): H 7.571 7.571 7.609 -0.038 RESID 45 (I): N 120.322 120.322 123.579 -3.257 RESID 45 (I): HA 4.267 4.267 4.127 0.140 RESID 45 (I): C 174.103 174.103 176.368 -2.265 RESID 45 (I): CA 57.970 57.970 61.614 -3.644 RESID 45 (I): CB 36.560 36.560 36.270 0.290 RESID 45 (I): H 6.975 6.975 8.015 -1.040 RESID 46 (D): N 126.492 126.492 127.357 -0.865 RESID 46 (D): HA 4.711 4.711 4.340 0.371 RESID 46 (D): C 175.431 175.431 175.558 -0.127 RESID 46 (D): CA 54.833 54.833 56.614 -1.781 RESID 46 (D): CB 44.535 44.535 41.717 2.818 RESID 46 (D): H 9.262 9.262 8.730 0.532 RESID 47 (K): N 112.726 112.726 113.366 -0.640 RESID 47 (K): HA 4.707 4.707 4.462 0.245 RESID 47 (K): C 172.673 172.673 173.865 -1.192 RESID 47 (K): CA 54.821 54.821 55.553 -0.732 RESID 47 (K): CB 36.609 36.609 34.515 2.094 RESID 47 (K): H 7.572 7.572 7.389 0.183 RESID 48 (L): N 124.840 124.840 123.010 1.830 RESID 48 (L): HA 5.051 5.051 4.996 0.055 RESID 48 (L): C 173.965 173.965 175.698 -1.733 RESID 48 (L): CA 53.020 53.020 54.210 -1.190 RESID 48 (L): CB 45.564 45.564 43.397 2.167 RESID 48 (L): H 9.013 9.013 8.455 0.558 RESID 49 (Q): N 121.648 121.648 126.126 -4.478 RESID 49 (Q): HA 5.518 5.518 4.745 0.773 RESID 49 (Q): C 174.700 174.700 173.796 0.904 RESID 49 (Q): CA 53.599 53.599 54.144 -0.545 RESID 49 (Q): CB 34.026 34.026 33.391 0.635 RESID 49 (Q): H 9.260 9.260 9.421 -0.161 RESID 50 (A): N 122.020 122.020 124.639 -2.619 RESID 50 (A): HA 5.747 5.747 5.058 0.689 RESID 50 (A): C 177.167 177.167 176.729 0.438 RESID 50 (A): CA 50.592 50.592 51.102 -0.510 RESID 50 (A): CB 24.363 24.363 22.290 2.073 RESID 50 (A): H 9.286 9.286 8.382 0.904 RESID 51 (T): N 114.222 114.222 115.865 -1.643 RESID 51 (T): HA 4.735 4.735 4.352 0.383 RESID 51 (T): CA 59.228 59.228 61.061 -1.833 RESID 51 (T): CB 67.954 67.954 68.386 -0.432 RESID 51 (T): H 8.340 8.340 8.914 -0.574 RESID 52 (P): HA 4.570 4.570 4.491 0.079 RESID 52 (P): C 178.621 178.621 177.422 1.199 RESID 52 (P): CA 62.428 62.428 62.142 0.285 RESID 52 (P): CB 32.719 32.719 32.502 0.217 RESID 53 (A): N 126.566 126.566 123.260 3.306 RESID 53 (A): HA 4.055 4.055 4.117 -0.062 RESID 53 (A): C 177.578 177.578 178.994 -1.416 RESID 53 (A): CA 54.820 54.820 54.405 0.415 RESID 53 (A): CB 17.857 17.857 18.562 -0.705 RESID 53 (A): H 9.109 9.109 8.436 0.673 RESID 54 (S): N 107.184 107.184 110.695 -3.511 RESID 54 (S): HA 4.235 4.235 4.353 -0.118 RESID 54 (S): C 174.838 174.838 174.459 0.379 RESID 54 (S): CA 58.116 58.116 59.130 -1.014 RESID 54 (S): CB 63.021 63.021 63.285 -0.264 RESID 54 (S): H 7.595 7.595 8.113 -0.518 RESID 55 (S): N 117.098 117.098 117.006 0.092 RESID 55 (S): HA 4.484 4.484 4.578 -0.094 RESID 55 (S): C 174.833 174.833 173.477 1.356 RESID 55 (S): CA 57.510 57.510 58.113 -0.603 RESID 55 (S): CB 64.121 64.121 64.117 0.004 RESID 55 (S): H 7.613 7.613 7.609 0.004 RESID 56 (E): N 125.258 125.258 124.700 0.558 RESID 56 (E): HA 4.129 4.129 4.024 0.105 RESID 56 (E): C 177.852 177.852 176.175 1.677 RESID 56 (E): CA 57.612 57.612 58.128 -0.516 RESID 56 (E): CB 29.424 29.424 29.936 -0.512 RESID 56 (E): H 8.849 8.849 8.838 0.011 RESID 57 (K): N 119.058 119.058 118.810 0.248 RESID 57 (K): HA 4.299 4.299 4.286 0.013 RESID 57 (K): C 175.699 175.699 175.750 -0.051 RESID 57 (K): CA 55.645 55.645 55.224 0.422 RESID 57 (K): CB 33.270 33.270 31.293 1.978 RESID 57 (K): H 8.060 8.060 7.916 0.144 RESID 58 (M): N 123.967 123.967 125.696 -1.729 RESID 58 (M): HA 4.345 4.345 4.526 -0.181 RESID 58 (M): C 174.213 174.213 175.529 -1.316 RESID 58 (M): CA 55.170 55.170 55.669 -0.499 RESID 58 (M): CB 35.330 35.330 32.637 2.693 RESID 58 (M): H 8.828 8.828 8.518 0.310 RESID 59 (M): N 120.929 120.929 121.349 -0.420 RESID 59 (M): HA 5.905 5.905 5.348 0.557 RESID 59 (M): C 174.521 174.521 174.082 0.439 RESID 59 (M): CA 55.038 55.038 55.367 -0.329 RESID 59 (M): CB 39.549 39.549 37.699 1.850 RESID 59 (M): H 8.528 8.528 9.441 -0.913 RESID 60 (L): N 117.623 117.623 121.240 -3.617 RESID 60 (L): HA 5.665 5.665 5.151 0.514 RESID 60 (L): C 175.763 175.763 175.209 0.554 RESID 60 (L): CA 53.185 53.185 53.859 -0.674 RESID 60 (L): CB 47.561 47.561 45.312 2.249 RESID 60 (L): H 9.052 9.052 9.706 -0.654 RESID 61 (R): N 120.407 120.407 121.550 -1.143 RESID 61 (R): HA 5.471 5.471 5.752 -0.281 RESID 61 (R): C 173.286 173.286 173.999 -0.713 RESID 61 (R): CA 54.931 54.931 54.262 0.669 RESID 61 (R): CB 35.335 35.335 35.554 -0.219 RESID 61 (R): H 9.180 9.180 9.563 -0.383 RESID 62 (L): N 126.471 126.471 125.207 1.264 RESID 62 (L): HA 5.198 5.198 5.216 -0.018 RESID 62 (L): C 175.447 175.447 176.124 -0.677 RESID 62 (L): CA 54.408 54.408 54.376 0.032 RESID 62 (L): CB 43.433 43.433 44.859 -1.426 RESID 62 (L): H 9.203 9.203 9.065 0.138 RESID 63 (I): N 123.282 123.282 124.261 -0.979 RESID 63 (I): HA 4.697 4.697 4.488 0.209 RESID 63 (I): C 176.525 176.525 176.526 -0.001 RESID 63 (I): CA 59.676 59.676 59.812 -0.136 RESID 63 (I): CB 38.705 38.705 38.044 0.661 RESID 63 (I): H 8.983 8.983 9.039 -0.056 RESID 64 (G): N 115.647 115.647 109.744 5.903 RESID 64 (G): C 172.300 172.300 173.229 -0.929 RESID 64 (G): CA 45.662 45.662 43.637 2.025 RESID 64 (G): H 9.372 9.372 7.892 1.480 RESID 65 (K): N 119.107 119.107 120.409 -1.302 RESID 65 (K): HA 4.306 4.306 4.253 0.053 RESID 65 (K): C 177.404 177.404 175.880 1.524 RESID 65 (K): CA 56.501 56.501 55.421 1.080 RESID 65 (K): CB 34.418 34.418 31.266 3.152 RESID 65 (K): H 8.289 8.289 8.284 0.005 RESID 66 (V): N 122.231 122.231 123.936 -1.705 RESID 66 (V): HA 4.079 4.079 4.184 -0.105 RESID 66 (V): C 175.253 175.253 175.822 -0.569 RESID 66 (V): CA 62.136 62.136 60.362 1.774 RESID 66 (V): CB 33.284 33.284 34.164 -0.880 RESID 66 (V): H 8.607 8.607 8.271 0.336 RESID 67 (D): N 125.538 125.538 124.264 1.274 RESID 67 (D): HA 4.699 4.699 4.977 -0.278 RESID 67 (D): C 176.601 176.601 176.478 0.123 RESID 67 (D): CA 53.058 53.058 52.696 0.362 RESID 67 (D): CB 40.872 40.872 41.117 -0.244 RESID 67 (D): H 8.457 8.457 8.516 -0.059 RESID 68 (E): N 124.433 124.433 118.003 6.430 RESID 68 (E): HA 4.124 4.124 4.101 0.023 RESID 68 (E): C 177.344 177.344 177.271 0.073 RESID 68 (E): CA 57.635 57.635 58.371 -0.736 RESID 68 (E): CB 29.680 29.680 29.293 0.387 RESID 68 (E): H 8.712 8.712 8.257 0.455 RESID 69 (S): N 115.596 115.596 113.274 2.322 RESID 69 (S): HA 4.328 4.328 4.402 -0.074 RESID 69 (S): C 175.180 175.180 175.250 -0.070 RESID 69 (S): CA 60.146 60.146 59.733 0.413 RESID 69 (S): CB 63.383 63.383 63.280 0.103 RESID 69 (S): H 8.467 8.467 8.410 0.057 RESID 70 (K): N 121.738 121.738 120.599 1.139 RESID 70 (K): HA 4.406 4.406 4.321 0.085 RESID 70 (K): C 176.165 176.165 176.822 -0.657 RESID 70 (K): CA 55.410 55.410 56.432 -1.022 RESID 70 (K): CB 32.500 32.500 33.446 -0.946 RESID 70 (K): H 7.675 7.675 7.613 0.062 RESID 71 (K): N 121.087 121.087 118.004 3.083 RESID 71 (K): HA 4.408 4.408 4.061 0.347 RESID 71 (K): C 176.134 176.134 175.466 0.668 RESID 71 (K): CA 56.605 56.605 57.011 -0.406 RESID 71 (K): CB 33.283 33.283 31.195 2.088 RESID 71 (K): H 7.739 7.739 7.871 -0.132 RESID 72 (R): N 122.147 122.147 121.177 0.970 RESID 72 (R): HA 4.584 4.584 4.426 0.158 RESID 72 (R): C 175.217 175.217 175.924 -0.707 RESID 72 (R): CA 55.041 55.041 55.202 -0.161 RESID 72 (R): CB 32.354 32.354 33.040 -0.686 RESID 72 (R): H 8.402 8.402 8.371 0.031 RESID 73 (K): N 121.242 121.242 118.760 2.482 RESID 73 (K): HA 4.899 4.899 4.693 0.206 RESID 73 (K): C 176.966 176.966 175.224 1.742 RESID 73 (K): CA 55.365 55.365 54.632 0.733 RESID 73 (K): CB 34.631 34.631 34.745 -0.114 RESID 73 (K): H 8.386 8.386 8.255 0.131 RESID 74 (D): N 122.007 122.007 118.400 3.607 RESID 74 (D): HA 4.651 4.651 4.963 -0.312 RESID 74 (D): C 177.401 177.401 176.628 0.773 RESID 74 (D): CA 52.840 52.840 52.318 0.522 RESID 74 (D): CB 41.008 41.008 43.094 -2.086 RESID 74 (D): H 8.559 8.559 8.256 0.303 RESID 75 (N): N 116.263 116.263 118.571 -2.308 RESID 75 (N): HA 4.535 4.535 4.565 -0.030 RESID 75 (N): C 175.944 175.944 175.656 0.288 RESID 75 (N): CA 54.877 54.877 54.787 0.090 RESID 75 (N): CB 38.110 38.110 38.603 -0.493 RESID 75 (N): H 8.414 8.414 8.505 -0.091 RESID 76 (E): N 118.940 118.940 117.683 1.257 RESID 76 (E): HA 4.393 4.393 4.447 -0.054 RESID 76 (E): C 176.512 176.512 176.364 0.148 RESID 76 (E): CA 56.166 56.166 55.470 0.696 RESID 76 (E): CB 30.010 30.010 29.062 0.948 RESID 76 (E): H 8.133 8.133 7.958 0.175 RESID 77 (G): N 108.056 108.056 109.211 -1.155 RESID 77 (G): C 174.193 174.193 173.948 0.245 RESID 77 (G): CA 45.287 45.287 45.990 -0.703 RESID 77 (G): H 8.083 8.083 8.094 -0.011 RESID 78 (N): N 119.896 119.896 116.490 3.406 RESID 78 (N): HA 4.742 4.742 4.555 0.187 RESID 78 (N): C 175.006 175.006 174.852 0.154 RESID 78 (N): CA 52.827 52.827 53.874 -1.047 RESID 78 (N): CB 38.996 38.996 39.444 -0.448 RESID 78 (N): H 8.537 8.537 8.031 0.506 RESID 79 (E): N 121.648 121.648 118.095 3.553 RESID 79 (E): HA 4.471 4.471 4.767 -0.296 RESID 79 (E): C 176.268 176.268 176.145 0.123 RESID 79 (E): CA 56.610 56.610 55.649 0.961 RESID 79 (E): CB 30.307 30.307 31.178 -0.871 RESID 79 (E): H 8.674 8.674 8.473 0.201 RESID 80 (V): N 124.083 124.083 127.116 -3.033 RESID 80 (V): HA 4.248 4.248 4.082 0.166 RESID 80 (V): C 175.537 175.537 175.869 -0.332 RESID 80 (V): CA 61.465 61.465 63.571 -2.106 RESID 80 (V): CB 33.553 33.553 32.713 0.840 RESID 80 (V): H 8.554 8.554 8.993 -0.439 RESID 81 (V): N 126.640 126.640 119.355 7.285 RESID 81 (V): HA 4.427 4.427 3.791 0.636 RESID 81 (V): CA 59.605 59.605 61.933 -2.328 RESID 81 (V): CB 32.876 32.876 31.598 1.278 RESID 81 (V): H 8.390 8.390 8.049 0.341 RESID 82 (P): HA 4.427 4.427 4.326 0.101 RESID 82 (P): C 176.034 176.034 176.295 -0.261 RESID 82 (P): CA 62.710 62.710 63.342 -0.632 RESID 82 (P): CB 32.352 32.352 31.898 0.454 RESID 83 (K): N 121.719 121.719 125.003 -3.284 RESID 83 (K): HA 4.548 4.548 4.406 0.142 RESID 83 (K): CA 53.856 53.856 55.327 -1.471 RESID 83 (K): CB 32.330 32.330 32.206 0.124 RESID 83 (K): H 8.308 8.308 8.290 0.018 RESID 84 (P): HA 4.296 4.296 4.507 -0.211 RESID 84 (P): C 176.773 176.773 175.789 0.984 RESID 84 (P): CA 62.556 62.556 62.574 -0.018 RESID 84 (P): CB 32.618 32.618 32.071 0.547 RESID 85 (Q): N 121.395 121.395 122.498 -1.103 RESID 85 (Q): HA 4.141 4.141 4.437 -0.296 RESID 85 (Q): C 174.940 174.940 174.585 0.355 RESID 85 (Q): CA 56.062 56.062 54.646 1.416 RESID 85 (Q): CB 29.730 29.730 29.451 0.279 RESID 85 (Q): H 8.464 8.464 8.511 -0.047 RESID 86 (R): N 121.035 121.035 123.950 -2.915 RESID 86 (R): HA 5.127 5.127 4.833 0.294 RESID 86 (R): C 175.052 175.052 175.665 -0.613 RESID 86 (R): CA 54.534 54.534 54.388 0.146 RESID 86 (R): CB 33.333 33.333 33.539 -0.206 RESID 86 (R): H 8.248 8.248 8.442 -0.194 RESID 87 (H): N 120.780 120.780 121.379 -0.599 RESID 87 (H): HA 4.682 4.682 4.517 0.165 RESID 87 (H): C 173.558 173.558 173.683 -0.125 RESID 87 (H): CA 54.192 54.192 54.753 -0.561 RESID 87 (H): CB 33.054 33.054 30.500 2.554 RESID 87 (H): H 8.659 8.659 9.073 -0.414 RESID 88 (M): N 126.780 126.780 123.976 2.804 RESID 88 (M): HA 5.283 5.283 4.369 0.914 RESID 88 (M): C 173.297 173.297 173.475 -0.178 RESID 88 (M): CA 54.835 54.835 54.949 -0.114 RESID 88 (M): CB 35.794 35.794 33.596 2.198 RESID 88 (M): H 8.710 8.710 8.325 0.385 RESID 89 (F): N 122.543 122.543 125.611 -3.068 RESID 89 (F): HA 5.195 5.195 5.283 -0.088 RESID 89 (F): C 174.410 174.410 174.931 -0.521 RESID 89 (F): CA 56.379 56.379 55.609 0.770 RESID 89 (F): CB 44.189 44.189 41.317 2.872 RESID 89 (F): H 8.969 8.969 9.430 -0.461 RESID 90 (S): N 116.192 116.192 120.164 -3.972 RESID 90 (S): HA 5.696 5.696 4.874 0.822 RESID 90 (S): C 173.030 173.030 173.888 -0.858 RESID 90 (S): CA 56.771 56.771 57.933 -1.162 RESID 90 (S): CB 64.961 64.961 63.474 1.487 RESID 90 (S): H 8.657 8.657 8.538 0.119 RESID 91 (F): N 120.710 120.710 124.823 -4.113 RESID 91 (F): HA 4.887 4.887 4.633 0.254 RESID 91 (F): C 174.442 174.442 175.409 -0.967 RESID 91 (F): CA 57.425 57.425 58.204 -0.779 RESID 91 (F): CB 43.392 43.392 40.610 2.782 RESID 91 (F): H 9.001 9.001 8.388 0.613 RESID 92 (N): N 115.967 115.967 120.012 -4.045 RESID 92 (N): HA 5.107 5.107 4.807 0.300 RESID 92 (N): C 174.835 174.835 173.784 1.051 RESID 92 (N): CA 52.251 52.251 53.118 -0.867 RESID 92 (N): CB 39.889 39.889 38.834 1.055 RESID 92 (N): H 9.093 9.093 8.842 0.251 RESID 93 (N): N 118.401 118.401 116.667 1.734 RESID 93 (N): HA 4.922 4.922 4.819 0.103 RESID 93 (N): C 174.524 174.524 174.341 0.183 RESID 93 (N): CA 53.013 53.013 53.418 -0.405 RESID 93 (N): CB 41.761 41.761 40.145 1.616 RESID 93 (N): H 7.252 7.252 7.945 -0.693 RESID 94 (R): N 129.175 129.175 125.439 3.736 RESID 94 (R): HA 3.865 3.865 3.944 -0.079 RESID 94 (R): C 176.797 176.797 177.336 -0.539 RESID 94 (R): CA 59.483 59.483 59.429 0.054 RESID 94 (R): CB 30.129 30.129 29.986 0.143 RESID 94 (R): H 9.309 9.309 8.995 0.314 RESID 95 (T): N 115.594 115.594 114.099 1.495 RESID 95 (T): HA 4.021 4.021 3.998 0.023 RESID 95 (T): C 176.735 176.735 176.260 0.475 RESID 95 (T): CA 66.430 66.430 65.779 0.651 RESID 95 (T): CB 68.357 68.357 68.580 -0.223 RESID 95 (T): H 7.973 7.973 8.117 -0.144 RESID 96 (V): N 121.833 121.833 121.724 0.109 RESID 96 (V): HA 3.783 3.783 3.733 0.050 RESID 96 (V): C 177.561 177.561 177.970 -0.409 RESID 96 (V): CA 66.125 66.125 66.066 0.059 RESID 96 (V): CB 32.201 32.201 30.975 1.226 RESID 96 (V): H 7.565 7.565 7.715 -0.150 RESID 97 (M): N 117.429 117.429 118.231 -0.802 RESID 97 (M): HA 4.551 4.551 3.418 1.133 RESID 97 (M): C 177.257 177.257 177.633 -0.376 RESID 97 (M): CA 59.753 59.753 58.421 1.332 RESID 97 (M): CB 32.515 32.515 31.500 1.015 RESID 97 (M): H 7.336 7.336 8.222 -0.886 RESID 98 (D): N 118.159 118.159 120.493 -2.334 RESID 98 (D): HA 4.315 4.315 4.311 0.004 RESID 98 (D): C 178.771 178.771 178.257 0.514 RESID 98 (D): CA 57.604 57.604 56.909 0.695 RESID 98 (D): CB 39.664 39.664 40.828 -1.164 RESID 98 (D): H 8.712 8.712 8.446 0.266 RESID 99 (N): N 120.354 120.354 117.000 3.354 RESID 99 (N): HA 4.480 4.480 4.588 -0.108 RESID 99 (N): C 178.232 178.232 177.245 0.987 RESID 99 (N): CA 56.300 56.300 55.356 0.944 RESID 99 (N): CB 38.448 38.448 39.196 -0.747 RESID 99 (N): H 8.084 8.084 7.959 0.125 RESID 100 (I): N 120.990 120.990 122.165 -1.175 RESID 100 (I): HA 3.637 3.637 4.067 -0.430 RESID 100 (I): C 177.463 177.463 177.717 -0.254 RESID 100 (I): CA 62.773 62.773 63.438 -0.665 RESID 100 (I): CB 35.467 35.467 37.967 -2.500 RESID 100 (I): H 8.017 8.017 8.313 -0.296 RESID 101 (K): N 120.814 120.814 119.944 0.870 RESID 101 (K): HA 3.635 3.635 3.832 -0.197 RESID 101 (K): C 177.365 177.365 178.862 -1.497 RESID 101 (K): CA 60.636 60.636 59.882 0.754 RESID 101 (K): CB 32.991 32.991 32.344 0.647 RESID 101 (K): H 8.944 8.944 8.345 0.599 RESID 102 (M): N 116.514 116.514 114.150 2.364 RESID 102 (M): HA 4.209 4.209 4.386 -0.177 RESID 102 (M): C 178.925 178.925 177.679 1.246 RESID 102 (M): CA 58.720 58.720 58.633 0.088 RESID 102 (M): CB 32.299 32.299 31.939 0.359 RESID 102 (M): H 8.123 8.123 7.580 0.543 RESID 103 (T): N 118.583 118.583 118.547 0.036 RESID 103 (T): HA 3.882 3.882 3.951 -0.069 RESID 103 (T): C 176.474 176.474 176.628 -0.154 RESID 103 (T): CA 66.489 66.489 67.320 -0.831 RESID 103 (T): CB 67.864 67.864 68.300 -0.436 RESID 103 (T): H 7.768 7.768 7.784 -0.016 RESID 104 (L): N 119.575 119.575 121.309 -1.734 RESID 104 (L): HA 3.882 3.882 3.887 -0.005 RESID 104 (L): C 177.935 177.935 179.103 -1.168 RESID 104 (L): CA 57.976 57.976 58.600 -0.624 RESID 104 (L): CB 42.322 42.322 41.056 1.266 RESID 104 (L): H 8.537 8.537 8.016 0.521 RESID 105 (Q): N 119.463 119.463 117.785 1.678 RESID 105 (Q): HA 3.709 3.709 3.809 -0.100 RESID 105 (Q): C 178.507 178.507 178.596 -0.089 RESID 105 (Q): CA 59.740 59.740 59.269 0.471 RESID 105 (Q): CB 28.639 28.639 28.326 0.313 RESID 105 (Q): H 8.736 8.736 7.719 1.017 RESID 106 (Q): N 118.984 118.984 118.779 0.205 RESID 106 (Q): HA 3.976 3.976 3.963 0.013 RESID 106 (Q): C 178.454 178.454 178.592 -0.138 RESID 106 (Q): CA 59.018 59.018 59.153 -0.135 RESID 106 (Q): CB 28.452 28.452 28.744 -0.291 RESID 106 (Q): H 7.689 7.689 8.279 -0.590 RESID 107 (I): N 119.928 119.928 119.088 0.840 RESID 107 (I): HA 3.463 3.463 3.837 -0.374 RESID 107 (I): C 177.492 177.492 178.170 -0.678 RESID 107 (I): CA 65.442 65.442 64.632 0.810 RESID 107 (I): CB 39.495 39.495 38.194 1.301 RESID 107 (I): H 7.910 7.910 7.681 0.229 RESID 108 (I): N 117.958 117.958 121.864 -3.906 RESID 108 (I): HA 3.759 3.759 1.474 2.285 RESID 108 (I): C 178.625 178.625 177.982 0.643 RESID 108 (I): CA 65.579 65.579 64.972 0.607 RESID 108 (I): CB 38.252 38.252 36.495 1.757 RESID 108 (I): H 8.767 8.767 8.617 0.150 RESID 109 (S): N 113.450 113.450 115.038 -1.588 RESID 109 (S): HA 4.271 4.271 4.022 0.249 RESID 109 (S): C 175.966 175.966 176.124 -0.158 RESID 109 (S): CA 62.205 62.205 61.910 0.295 RESID 109 (S): CB 63.094 63.094 62.632 0.462 RESID 109 (S): H 7.797 7.797 8.175 -0.378 RESID 110 (R): N 120.739 120.739 120.744 -0.005 RESID 110 (R): HA 4.119 4.119 4.156 -0.037 RESID 110 (R): C 179.056 179.056 179.206 -0.150 RESID 110 (R): CA 58.820 58.820 58.971 -0.151 RESID 110 (R): CB 29.799 29.799 30.286 -0.487 RESID 110 (R): H 7.450 7.450 8.126 -0.676 RESID 111 (Y): N 117.972 117.972 119.177 -1.205 RESID 111 (Y): HA 4.706 4.706 4.325 0.381 RESID 111 (Y): C 177.853 177.853 177.861 -0.008 RESID 111 (Y): CA 58.613 58.613 58.136 0.477 RESID 111 (Y): CB 37.308 37.308 37.415 -0.107 RESID 111 (Y): H 7.558 7.558 8.440 -0.882 RESID 112 (K): N 120.615 120.615 118.054 2.561 RESID 112 (K): HA 4.381 4.381 4.176 0.205 RESID 112 (K): C 177.893 177.893 178.004 -0.111 RESID 112 (K): CA 57.589 57.589 57.684 -0.095 RESID 112 (K): CB 32.603 32.603 32.052 0.551 RESID 112 (K): H 8.080 8.080 7.509 0.571 RESID 113 (D): N 120.325 120.325 120.001 0.324 RESID 113 (D): HA 4.644 4.644 4.486 0.158 RESID 113 (D): C 176.950 176.950 177.106 -0.156 RESID 113 (D): CA 55.263 55.263 55.924 -0.661 RESID 113 (D): CB 40.891 40.891 40.953 -0.062 RESID 113 (D): H 8.191 8.191 8.231 -0.040 RESID 114 (A): N 122.906 122.906 120.830 2.076 RESID 114 (A): HA 4.348 4.348 4.345 0.003 RESID 114 (A): C 178.055 178.055 177.973 0.082 RESID 114 (A): CA 53.174 53.174 52.004 1.170 RESID 114 (A): CB 19.100 19.100 19.669 -0.569 RESID 114 (A): H 7.900 7.900 7.624 0.276 N HA C CA CB H RESID 3 (H): 0.618 0.184 -0.283 -0.674 -0.058 0.059 RESID 4 (S): 0.651 0.536 0.808 -0.432 -0.636 0.168 RESID 5 (G): 0.197 ----- -1.029 -0.346 ----- -0.624 RESID 6 (A): 1.673 0.370 1.008 1.160 -0.723 0.131 RESID 7 (A): -2.923 0.237 1.138 1.587 1.644 0.224 RESID 8 (I): 6.004 -0.222 0.352 1.665 1.152 0.965 RESID 9 (F): 1.193 -0.103 -0.622 0.760 -0.564 -0.305 RESID 10 (E): -1.111 -0.571 -0.564 -0.477 -1.112 -0.039 RESID 11 (K): -5.098 -0.476 -0.049 0.931 -0.723 -0.506 RESID 12 (V): 2.624 0.138 -0.038 0.378 -0.182 0.554 RESID 13 (S): 1.961 -0.444 1.258 2.058 -0.683 0.151 RESID 14 (G): -1.648 ----- -0.071 2.110 ----- -0.333 RESID 15 (I): 3.077 0.297 0.896 0.193 -0.036 -0.016 RESID 16 (I): 1.353 0.443 -1.038 0.075 1.091 0.399 RESID 17 (A): -2.418 0.158 0.009 0.381 0.544 0.725 RESID 18 (I): -1.976 0.486 -1.256 -0.777 0.251 0.139 RESID 19 (N): 3.138 0.259 0.013 -0.632 -0.431 0.479 RESID 20 (E): -1.474 0.591 0.041 -2.227 0.866 0.802 RESID 21 (D): 3.226 0.089 -0.392 1.124 -0.096 0.577 RESID 22 (V): -3.653 -0.095 -1.621 -0.921 0.521 -0.419 RESID 23 (S): 2.197 0.124 ----- -3.667 1.138 -0.231 RESID 24 (P): ----- 0.416 -1.020 0.594 2.936 ----- RESID 25 (A): -0.901 0.197 -0.969 0.421 0.315 -0.213 RESID 26 (E): 0.708 -0.041 -0.077 -1.072 1.017 -0.178 RESID 27 (L): 3.307 -0.231 -0.742 0.468 1.106 -0.297 RESID 28 (T): 2.476 0.127 -0.718 -0.964 1.339 0.333 RESID 29 (W): -2.027 0.454 -0.498 -0.389 1.215 -0.129 RESID 30 (R): -3.946 0.180 -0.324 -0.300 -0.103 -1.531 RESID 31 (S): -1.699 0.789 1.025 -1.073 0.470 -0.689 RESID 32 (T): -1.110 -0.283 0.124 0.837 -0.217 0.323 RESID 33 (D): -2.412 0.031 0.516 0.130 -0.921 0.506 RESID 34 (G): 0.576 ----- -0.887 0.432 ----- 0.411 RESID 35 (D): -1.786 -0.104 -1.046 -0.660 -0.725 0.261 RESID 36 (K): 4.056 0.476 1.110 -0.000 0.989 -0.009 RESID 37 (V): 1.696 -0.069 1.113 -0.207 0.894 0.146 RESID 38 (H): -0.708 0.113 -1.359 1.042 0.659 0.015 RESID 39 (T): 3.990 0.005 -0.612 0.190 1.118 -0.202 RESID 40 (V): 1.286 -0.263 0.859 -0.199 -1.561 0.147 RESID 41 (V): 1.552 -0.551 2.507 2.773 -0.564 0.240 RESID 42 (L): 0.702 -0.123 -1.543 1.182 -0.400 0.333 RESID 43 (S): -1.783 0.138 -0.449 -0.679 -1.957 -0.991 RESID 44 (T): -2.703 0.317 -2.399 -1.699 0.705 -0.038 RESID 45 (I): -3.257 0.140 -2.265 -3.644 0.290 -1.040 RESID 46 (D): -0.865 0.371 -0.127 -1.781 2.818 0.532 RESID 47 (K): -0.640 0.245 -1.192 -0.732 2.094 0.183 RESID 48 (L): 1.830 0.055 -1.733 -1.190 2.167 0.558 RESID 49 (Q): -4.478 0.773 0.904 -0.545 0.635 -0.161 RESID 50 (A): -2.619 0.689 0.438 -0.510 2.073 0.904 RESID 51 (T): -1.643 0.383 ----- -1.833 -0.432 -0.574 RESID 52 (P): ----- 0.079 1.199 0.285 0.217 ----- RESID 53 (A): 3.306 -0.062 -1.416 0.415 -0.705 0.673 RESID 54 (S): -3.511 -0.118 0.379 -1.014 -0.264 -0.518 RESID 55 (S): 0.092 -0.094 1.356 -0.603 0.004 0.004 RESID 56 (E): 0.558 0.105 1.677 -0.516 -0.512 0.011 RESID 57 (K): 0.248 0.013 -0.051 0.422 1.978 0.144 RESID 58 (M): -1.729 -0.181 -1.316 -0.499 2.693 0.310 RESID 59 (M): -0.420 0.557 0.439 -0.329 1.850 -0.913 RESID 60 (L): -3.617 0.514 0.554 -0.674 2.249 -0.654 RESID 61 (R): -1.143 -0.281 -0.713 0.669 -0.219 -0.383 RESID 62 (L): 1.264 -0.018 -0.677 0.032 -1.426 0.138 RESID 63 (I): -0.979 0.209 -0.001 -0.136 0.661 -0.056 RESID 64 (G): 5.903 ----- -0.929 2.025 ----- 1.480 RESID 65 (K): -1.302 0.053 1.524 1.080 3.152 0.005 RESID 66 (V): -1.705 -0.105 -0.569 1.774 -0.880 0.336 RESID 67 (D): 1.274 -0.278 0.123 0.362 -0.244 -0.059 RESID 68 (E): 6.430 0.023 0.073 -0.736 0.387 0.455 RESID 69 (S): 2.322 -0.074 -0.070 0.413 0.103 0.057 RESID 70 (K): 1.139 0.085 -0.657 -1.022 -0.946 0.062 RESID 71 (K): 3.083 0.347 0.668 -0.406 2.088 -0.132 RESID 72 (R): 0.970 0.158 -0.707 -0.161 -0.686 0.031 RESID 73 (K): 2.482 0.206 1.742 0.733 -0.114 0.131 RESID 74 (D): 3.607 -0.312 0.773 0.522 -2.086 0.303 RESID 75 (N): -2.308 -0.030 0.288 0.090 -0.493 -0.091 RESID 76 (E): 1.257 -0.054 0.148 0.696 0.948 0.175 RESID 77 (G): -1.155 ----- 0.245 -0.703 ----- -0.011 RESID 78 (N): 3.406 0.187 0.154 -1.047 -0.448 0.506 RESID 79 (E): 3.553 -0.296 0.123 0.961 -0.871 0.201 RESID 80 (V): -3.033 0.166 -0.332 -2.106 0.840 -0.439 RESID 81 (V): 7.285 0.636 ----- -2.328 1.278 0.341 RESID 82 (P): ----- 0.101 -0.261 -0.632 0.454 ----- RESID 83 (K): -3.284 0.142 ----- -1.471 0.124 0.018 RESID 84 (P): ----- -0.211 0.984 -0.018 0.547 ----- RESID 85 (Q): -1.103 -0.296 0.355 1.416 0.279 -0.047 RESID 86 (R): -2.915 0.294 -0.613 0.146 -0.206 -0.194 RESID 87 (H): -0.599 0.165 -0.125 -0.561 2.554 -0.414 RESID 88 (M): 2.804 0.914 -0.178 -0.114 2.198 0.385 RESID 89 (F): -3.068 -0.088 -0.521 0.770 2.872 -0.461 RESID 90 (S): -3.972 0.822 -0.858 -1.162 1.487 0.119 RESID 91 (F): -4.113 0.254 -0.967 -0.779 2.782 0.613 RESID 92 (N): -4.045 0.300 1.051 -0.867 1.055 0.251 RESID 93 (N): 1.734 0.103 0.183 -0.405 1.616 -0.693 RESID 94 (R): 3.736 -0.079 -0.539 0.054 0.143 0.314 RESID 95 (T): 1.495 0.023 0.475 0.651 -0.223 -0.144 RESID 96 (V): 0.109 0.050 -0.409 0.059 1.226 -0.150 RESID 97 (M): -0.802 1.133 -0.376 1.332 1.015 -0.886 RESID 98 (D): -2.334 0.004 0.514 0.695 -1.164 0.266 RESID 99 (N): 3.354 -0.108 0.987 0.944 -0.747 0.125 RESID 100 (I): -1.175 -0.430 -0.254 -0.665 -2.500 -0.296 RESID 101 (K): 0.870 -0.197 -1.497 0.754 0.647 0.599 RESID 102 (M): 2.364 -0.177 1.246 0.088 0.359 0.543 RESID 103 (T): 0.036 -0.069 -0.154 -0.831 -0.436 -0.016 RESID 104 (L): -1.734 -0.005 -1.168 -0.624 1.266 0.521 RESID 105 (Q): 1.678 -0.100 -0.089 0.471 0.313 1.017 RESID 106 (Q): 0.205 0.013 -0.138 -0.135 -0.291 -0.590 RESID 107 (I): 0.840 -0.374 -0.678 0.810 1.301 0.229 RESID 108 (I): -3.906 2.285 0.643 0.607 1.757 0.150 RESID 109 (S): -1.588 0.249 -0.158 0.295 0.462 -0.378 RESID 110 (R): -0.005 -0.037 -0.150 -0.151 -0.487 -0.676 RESID 111 (Y): -1.205 0.381 -0.008 0.477 -0.107 -0.882 RESID 112 (K): 2.561 0.205 -0.111 -0.095 0.551 0.571 RESID 113 (D): 0.324 0.158 -0.156 -0.661 -0.062 -0.040 RESID 114 (A): 2.076 0.003 0.082 1.170 -0.569 0.276 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 109 Average Difference: -0.108 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 118 Average Difference: -0.114 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 109 Average Difference: 0.085 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 113 Average Difference: 0.062 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 108 Average Difference: -0.412 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 109 Average Difference: -0.036 +/- 0.475 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 116.775 -3.720 RESID 2 (S): HA 4.418 4.418 4.285 0.133 RESID 2 (S): C 174.994 174.994 175.159 -0.165 RESID 2 (S): CA 58.540 58.540 59.583 -1.043 RESID 2 (S): CB 63.748 63.748 63.771 -0.023 RESID 2 (S): H 8.061 8.061 8.295 -0.234 RESID 3 (H): N 119.062 119.062 118.085 0.977 RESID 3 (H): HA 4.735 4.735 4.499 0.236 RESID 3 (H): C 173.417 173.417 174.084 -0.667 RESID 3 (H): CA 55.304 55.304 55.999 -0.695 RESID 3 (H): CB 29.547 29.547 29.683 -0.136 RESID 3 (H): H 8.410 8.410 8.345 0.065 RESID 4 (S): N 113.520 113.520 111.850 1.670 RESID 4 (S): HA 5.516 5.516 4.999 0.517 RESID 4 (S): C 173.602 173.602 172.870 0.732 RESID 4 (S): CA 57.005 57.005 57.227 -0.222 RESID 4 (S): CB 65.989 65.989 66.987 -0.999 RESID 4 (S): H 7.817 7.817 7.474 0.343 RESID 5 (G): N 106.959 106.959 106.095 0.864 RESID 5 (G): C 171.058 171.058 172.147 -1.089 RESID 5 (G): CA 45.471 45.471 45.853 -0.383 RESID 5 (G): H 8.356 8.356 8.856 -0.500 RESID 6 (A): N 125.264 125.264 123.594 1.670 RESID 6 (A): HA 4.961 4.961 4.587 0.374 RESID 6 (A): C 176.831 176.831 176.009 0.822 RESID 6 (A): CA 52.745 52.745 51.848 0.897 RESID 6 (A): CB 19.380 19.380 20.214 -0.834 RESID 6 (A): H 8.641 8.641 8.550 0.091 RESID 7 (A): N 119.937 119.937 123.787 -3.850 RESID 7 (A): HA 4.655 4.655 4.208 0.447 RESID 7 (A): C 176.683 176.683 175.599 1.084 RESID 7 (A): CA 51.745 51.745 50.039 1.706 RESID 7 (A): CB 24.037 24.037 21.936 2.101 RESID 7 (A): H 8.370 8.370 8.241 0.129 RESID 8 (I): N 125.430 125.430 119.405 6.025 RESID 8 (I): HA 4.995 4.995 5.183 -0.188 RESID 8 (I): C 175.310 175.310 174.996 0.314 RESID 8 (I): CA 59.952 59.952 58.323 1.629 RESID 8 (I): CB 39.687 39.687 38.416 1.271 RESID 8 (I): H 9.349 9.349 8.209 1.140 RESID 9 (F): N 128.906 128.906 127.807 1.099 RESID 9 (F): HA 4.292 4.292 4.535 -0.243 RESID 9 (F): C 173.925 173.925 174.701 -0.776 RESID 9 (F): CA 56.271 56.271 55.386 0.885 RESID 9 (F): CB 39.567 39.567 40.519 -0.952 RESID 9 (F): H 8.450 8.450 8.800 -0.350 RESID 10 (E): N 126.509 126.509 127.819 -1.310 RESID 10 (E): HA 3.204 3.204 3.735 -0.531 RESID 10 (E): C 175.157 175.157 175.746 -0.589 RESID 10 (E): CA 56.779 56.779 57.034 -0.255 RESID 10 (E): CB 26.449 26.449 28.170 -1.721 RESID 10 (E): H 8.749 8.749 8.919 -0.170 RESID 11 (K): N 105.729 105.729 112.784 -7.055 RESID 11 (K): HA 3.403 3.403 3.933 -0.530 RESID 11 (K): C 175.543 175.543 175.248 0.295 RESID 11 (K): CA 58.554 58.554 57.867 0.688 RESID 11 (K): CB 30.177 30.177 32.186 -2.009 RESID 11 (K): H 7.931 7.931 8.390 -0.459 RESID 12 (V): N 123.753 123.753 121.192 2.561 RESID 12 (V): HA 4.417 4.417 4.298 0.119 RESID 12 (V): C 175.120 175.120 175.380 -0.260 RESID 12 (V): CA 61.772 61.772 61.742 0.029 RESID 12 (V): CB 34.281 34.281 34.162 0.119 RESID 12 (V): H 7.901 7.901 7.346 0.555 RESID 13 (S): N 121.941 121.941 120.710 1.231 RESID 13 (S): HA 4.627 4.627 5.081 -0.454 RESID 13 (S): C 175.339 175.339 174.172 1.167 RESID 13 (S): CA 59.813 59.813 57.953 1.859 RESID 13 (S): CB 63.763 63.763 64.001 -0.238 RESID 13 (S): H 8.876 8.876 8.745 0.131 RESID 14 (G): N 113.199 113.199 113.880 -0.681 RESID 14 (G): C 172.742 172.742 172.688 0.054 RESID 14 (G): CA 46.520 46.520 44.471 2.050 RESID 14 (G): H 8.277 8.277 8.605 -0.328 RESID 15 (I): N 123.240 123.240 120.277 2.963 RESID 15 (I): HA 4.810 4.810 4.457 0.353 RESID 15 (I): C 175.370 175.370 173.677 1.693 RESID 15 (I): CA 59.320 59.320 59.037 0.283 RESID 15 (I): CB 41.606 41.606 41.167 0.438 RESID 15 (I): H 8.298 8.298 8.276 0.022 RESID 16 (I): N 127.865 127.865 126.347 1.518 RESID 16 (I): HA 5.000 5.000 4.528 0.472 RESID 16 (I): C 173.119 173.119 174.076 -0.957 RESID 16 (I): CA 59.755 59.755 59.629 0.126 RESID 16 (I): CB 41.868 41.868 40.810 1.058 RESID 16 (I): H 9.428 9.428 9.045 0.383 RESID 17 (A): N 127.742 127.742 129.982 -2.240 RESID 17 (A): HA 5.074 5.074 4.889 0.185 RESID 17 (A): C 176.203 176.203 175.980 0.223 RESID 17 (A): CA 51.391 51.391 51.083 0.308 RESID 17 (A): CB 22.190 22.190 21.596 0.594 RESID 17 (A): H 8.966 8.966 7.867 1.099 RESID 18 (I): N 122.269 122.269 124.815 -2.546 RESID 18 (I): HA 4.621 4.621 4.206 0.415 RESID 18 (I): C 174.306 174.306 175.562 -1.256 RESID 18 (I): CA 60.500 60.500 61.233 -0.733 RESID 18 (I): CB 39.147 39.147 39.130 0.017 RESID 18 (I): H 8.672 8.672 8.481 0.191 RESID 19 (N): N 127.575 127.575 125.692 1.883 RESID 19 (N): HA 5.062 5.062 4.751 0.311 RESID 19 (N): C 174.730 174.730 174.849 -0.119 RESID 19 (N): CA 51.729 51.729 52.241 -0.512 RESID 19 (N): CB 39.496 39.496 39.861 -0.365 RESID 19 (N): H 9.350 9.350 8.870 0.480 RESID 20 (E): N 121.547 121.547 123.805 -2.258 RESID 20 (E): HA 4.677 4.677 4.161 0.516 RESID 20 (E): C 176.091 176.091 176.041 0.050 RESID 20 (E): CA 55.802 55.802 57.593 -1.791 RESID 20 (E): CB 30.672 30.672 29.759 0.913 RESID 20 (E): H 9.037 9.037 8.198 0.839 RESID 21 (D): N 121.086 121.086 117.660 3.426 RESID 21 (D): HA 4.629 4.629 4.581 0.048 RESID 21 (D): C 175.651 175.651 176.009 -0.358 RESID 21 (D): CA 55.499 55.499 55.037 0.462 RESID 21 (D): CB 40.550 40.550 40.600 -0.050 RESID 21 (D): H 8.706 8.706 8.154 0.552 RESID 22 (V): N 113.108 113.108 117.635 -4.527 RESID 22 (V): HA 4.316 4.316 4.448 -0.132 RESID 22 (V): C 173.407 173.407 175.403 -1.996 RESID 22 (V): CA 59.153 59.153 59.837 -0.683 RESID 22 (V): CB 34.029 34.029 32.912 1.117 RESID 22 (V): H 6.819 6.819 7.329 -0.510 RESID 23 (S): N 115.009 115.009 114.557 0.452 RESID 23 (S): HA 4.735 4.735 4.634 0.101 RESID 23 (S): CA 53.848 53.848 57.245 -3.397 RESID 23 (S): CB 64.810 64.810 63.512 1.298 RESID 23 (S): H 8.032 8.032 8.111 -0.079 RESID 24 (P): HA 4.784 4.784 4.445 0.339 RESID 24 (P): C 174.825 174.825 175.917 -1.092 RESID 24 (P): CA 62.848 62.848 62.435 0.412 RESID 24 (P): CB 34.801 34.801 32.538 2.263 RESID 25 (A): N 120.477 120.477 122.266 -1.789 RESID 25 (A): HA 4.515 4.515 4.302 0.213 RESID 25 (A): C 175.878 175.878 176.627 -0.749 RESID 25 (A): CA 52.608 52.608 52.395 0.213 RESID 25 (A): CB 20.454 20.454 19.973 0.481 RESID 25 (A): H 8.013 8.013 8.310 -0.297 RESID 26 (E): N 115.417 115.417 114.457 0.960 RESID 26 (E): HA 5.071 5.071 5.167 -0.096 RESID 26 (E): C 174.599 174.599 174.927 -0.328 RESID 26 (E): CA 53.987 53.987 55.573 -1.586 RESID 26 (E): CB 34.265 34.265 32.619 1.646 RESID 26 (E): H 7.821 7.821 7.951 -0.130 RESID 27 (L): N 124.622 124.622 122.641 1.981 RESID 27 (L): HA 5.038 5.038 5.351 -0.313 RESID 27 (L): C 174.704 174.704 175.865 -1.161 RESID 27 (L): CA 53.757 53.757 53.516 0.241 RESID 27 (L): CB 45.646 45.646 43.954 1.692 RESID 27 (L): H 8.863 8.863 9.027 -0.164 RESID 28 (T): N 121.755 121.755 121.723 0.032 RESID 28 (T): HA 5.152 5.152 5.026 0.126 RESID 28 (T): C 172.573 172.573 173.442 -0.869 RESID 28 (T): CA 61.452 61.452 62.592 -1.140 RESID 28 (T): CB 71.480 71.480 69.787 1.693 RESID 28 (T): H 9.276 9.276 9.113 0.163 RESID 29 (W): N 128.764 128.764 131.077 -2.313 RESID 29 (W): HA 5.448 5.448 5.007 0.441 RESID 29 (W): C 173.881 173.881 174.379 -0.498 RESID 29 (W): CA 55.790 55.790 56.184 -0.394 RESID 29 (W): CB 32.330 32.330 31.092 1.238 RESID 29 (W): H 9.383 9.383 9.491 -0.108 RESID 30 (R): N 126.417 126.417 129.835 -3.418 RESID 30 (R): HA 4.807 4.807 4.631 0.176 RESID 30 (R): C 174.712 174.712 175.448 -0.736 RESID 30 (R): CA 53.468 53.468 53.600 -0.132 RESID 30 (R): CB 33.818 33.818 33.770 0.048 RESID 30 (R): H 7.579 7.579 9.126 -1.547 RESID 31 (S): N 118.415 118.415 121.537 -3.122 RESID 31 (S): HA 4.480 4.480 3.695 0.785 RESID 31 (S): C 176.360 176.360 175.019 1.341 RESID 31 (S): CA 58.070 58.070 60.245 -2.175 RESID 31 (S): CB 64.272 64.272 63.621 0.651 RESID 31 (S): H 8.078 8.078 8.691 -0.613 RESID 32 (T): N 119.175 119.175 116.846 2.329 RESID 32 (T): HA 3.847 3.847 4.072 -0.225 RESID 32 (T): C 175.602 175.602 175.443 0.159 RESID 32 (T): CA 66.265 66.265 65.856 0.409 RESID 32 (T): CB 68.557 68.557 69.073 -0.516 RESID 32 (T): H 8.520 8.520 8.288 0.232 RESID 33 (D): N 117.286 117.286 119.740 -2.454 RESID 33 (D): HA 4.617 4.617 4.554 0.063 RESID 33 (D): C 177.056 177.056 177.045 0.011 RESID 33 (D): CA 54.225 54.225 54.322 -0.097 RESID 33 (D): CB 40.878 40.878 40.384 0.494 RESID 33 (D): H 8.223 8.223 8.280 -0.057 RESID 34 (G): N 109.197 109.197 108.453 0.744 RESID 34 (G): C 173.762 173.762 174.210 -0.448 RESID 34 (G): CA 45.399 45.399 45.099 0.300 RESID 34 (G): H 7.914 7.914 8.245 -0.331 RESID 35 (D): N 118.081 118.081 120.065 -1.984 RESID 35 (D): HA 4.519 4.519 4.652 -0.133 RESID 35 (D): C 175.366 175.366 175.568 -0.202 RESID 35 (D): CA 54.860 54.860 55.647 -0.787 RESID 35 (D): CB 40.973 40.973 41.634 -0.661 RESID 35 (D): H 8.238 8.238 8.655 -0.417 RESID 36 (K): N 120.362 120.362 113.780 6.582 RESID 36 (K): HA 4.834 4.834 4.485 0.349 RESID 36 (K): C 174.568 174.568 173.526 1.042 RESID 36 (K): CA 55.536 55.536 55.390 0.146 RESID 36 (K): CB 35.779 35.779 34.783 0.996 RESID 36 (K): H 7.749 7.749 7.460 0.289 RESID 37 (V): N 121.758 121.758 119.576 2.182 RESID 37 (V): HA 5.271 5.271 5.205 0.066 RESID 37 (V): C 175.209 175.209 174.030 1.179 RESID 37 (V): CA 60.263 60.263 60.419 -0.156 RESID 37 (V): CB 35.983 35.983 34.820 1.163 RESID 37 (V): H 8.526 8.526 8.418 0.108 RESID 38 (H): N 126.087 126.087 125.663 0.424 RESID 38 (H): HA 5.021 5.021 4.969 0.052 RESID 38 (H): C 173.116 173.116 174.250 -1.134 RESID 38 (H): CA 55.808 55.808 54.706 1.102 RESID 38 (H): CB 32.983 32.983 32.779 0.204 RESID 38 (H): H 9.633 9.633 9.544 0.089 RESID 39 (T): N 124.455 124.455 121.151 3.304 RESID 39 (T): HA 5.155 5.155 4.861 0.294 RESID 39 (T): C 173.102 173.102 173.474 -0.372 RESID 39 (T): CA 61.637 61.637 62.183 -0.546 RESID 39 (T): CB 70.716 70.716 69.614 1.102 RESID 39 (T): H 8.415 8.415 8.647 -0.232 RESID 40 (V): N 126.066 126.066 126.727 -0.661 RESID 40 (V): HA 3.953 3.953 4.248 -0.295 RESID 40 (V): C 174.693 174.693 174.181 0.512 RESID 40 (V): CA 60.348 60.348 60.694 -0.346 RESID 40 (V): CB 34.274 34.274 36.078 -1.804 RESID 40 (V): H 9.387 9.387 9.259 0.128 RESID 41 (V): N 129.775 129.775 128.845 0.930 RESID 41 (V): HA 3.988 3.988 4.525 -0.537 RESID 41 (V): C 179.424 179.424 176.447 2.977 RESID 41 (V): CA 63.744 63.744 61.184 2.560 RESID 41 (V): CB 30.951 30.951 31.576 -0.625 RESID 41 (V): H 9.021 9.021 8.693 0.328 RESID 42 (L): N 129.645 129.645 128.299 1.346 RESID 42 (L): HA 3.973 3.973 4.111 -0.138 RESID 42 (L): C 176.259 176.259 177.964 -1.705 RESID 42 (L): CA 58.643 58.643 57.444 1.199 RESID 42 (L): CB 40.828 40.828 41.453 -0.625 RESID 42 (L): H 9.147 9.147 8.649 0.498 RESID 43 (S): N 110.158 110.158 111.717 -1.559 RESID 43 (S): HA 4.310 4.310 4.062 0.248 RESID 43 (S): C 175.263 175.263 176.097 -0.834 RESID 43 (S): CA 59.620 59.620 60.889 -1.269 RESID 43 (S): CB 61.543 61.543 63.770 -2.227 RESID 43 (S): H 7.006 7.006 8.129 -1.123 RESID 44 (T): N 110.206 110.206 115.616 -5.410 RESID 44 (T): HA 4.504 4.504 4.155 0.349 RESID 44 (T): C 173.489 173.489 176.082 -2.593 RESID 44 (T): CA 62.024 62.024 64.032 -2.008 RESID 44 (T): CB 69.805 69.805 68.621 1.184 RESID 44 (T): H 7.571 7.571 7.691 -0.120 RESID 45 (I): N 120.322 120.322 124.479 -4.157 RESID 45 (I): HA 4.267 4.267 4.156 0.111 RESID 45 (I): C 174.103 174.103 176.937 -2.834 RESID 45 (I): CA 57.970 57.970 61.340 -3.370 RESID 45 (I): CB 36.560 36.560 35.550 1.010 RESID 45 (I): H 6.975 6.975 7.998 -1.023 RESID 46 (D): N 126.492 126.492 129.131 -2.639 RESID 46 (D): HA 4.711 4.711 4.420 0.291 RESID 46 (D): C 175.431 175.431 175.431 0.000 RESID 46 (D): CA 54.833 54.833 56.367 -1.534 RESID 46 (D): CB 44.535 44.535 41.798 2.737 RESID 46 (D): H 9.262 9.262 8.942 0.320 RESID 47 (K): N 112.726 112.726 113.757 -1.031 RESID 47 (K): HA 4.707 4.707 4.456 0.251 RESID 47 (K): C 172.673 172.673 173.862 -1.189 RESID 47 (K): CA 54.821 54.821 55.623 -0.803 RESID 47 (K): CB 36.609 36.609 34.387 2.222 RESID 47 (K): H 7.572 7.572 7.401 0.171 RESID 48 (L): N 124.840 124.840 123.223 1.617 RESID 48 (L): HA 5.051 5.051 4.974 0.077 RESID 48 (L): C 173.965 173.965 175.755 -1.790 RESID 48 (L): CA 53.020 53.020 54.222 -1.202 RESID 48 (L): CB 45.564 45.564 43.010 2.554 RESID 48 (L): H 9.013 9.013 8.457 0.556 RESID 49 (Q): N 121.648 121.648 126.421 -4.773 RESID 49 (Q): HA 5.518 5.518 4.754 0.764 RESID 49 (Q): C 174.700 174.700 173.841 0.859 RESID 49 (Q): CA 53.599 53.599 54.308 -0.709 RESID 49 (Q): CB 34.026 34.026 33.250 0.776 RESID 49 (Q): H 9.260 9.260 9.404 -0.144 RESID 50 (A): N 122.020 122.020 124.853 -2.833 RESID 50 (A): HA 5.747 5.747 5.159 0.588 RESID 50 (A): C 177.167 177.167 176.582 0.585 RESID 50 (A): CA 50.592 50.592 51.174 -0.582 RESID 50 (A): CB 24.363 24.363 22.320 2.043 RESID 50 (A): H 9.286 9.286 8.411 0.875 RESID 51 (T): N 114.222 114.222 115.687 -1.465 RESID 51 (T): HA 4.735 4.735 4.347 0.388 RESID 51 (T): CA 59.228 59.228 61.715 -2.487 RESID 51 (T): CB 67.954 67.954 68.320 -0.366 RESID 51 (T): H 8.340 8.340 9.050 -0.710 RESID 52 (P): HA 4.570 4.570 4.469 0.101 RESID 52 (P): C 178.621 178.621 177.325 1.296 RESID 52 (P): CA 62.428 62.428 62.731 -0.303 RESID 52 (P): CB 32.719 32.719 32.701 0.018 RESID 53 (A): N 126.566 126.566 123.082 3.484 RESID 53 (A): HA 4.055 4.055 4.131 -0.076 RESID 53 (A): C 177.578 177.578 178.789 -1.211 RESID 53 (A): CA 54.820 54.820 54.421 0.399 RESID 53 (A): CB 17.857 17.857 18.505 -0.648 RESID 53 (A): H 9.109 9.109 8.479 0.630 RESID 54 (S): N 107.184 107.184 111.541 -4.357 RESID 54 (S): HA 4.235 4.235 4.380 -0.145 RESID 54 (S): C 174.838 174.838 174.407 0.431 RESID 54 (S): CA 58.116 58.116 59.715 -1.599 RESID 54 (S): CB 63.021 63.021 63.086 -0.065 RESID 54 (S): H 7.595 7.595 8.152 -0.557 RESID 55 (S): N 117.098 117.098 117.664 -0.566 RESID 55 (S): HA 4.484 4.484 4.538 -0.054 RESID 55 (S): C 174.833 174.833 174.252 0.581 RESID 55 (S): CA 57.510 57.510 58.248 -0.738 RESID 55 (S): CB 64.121 64.121 64.031 0.090 RESID 55 (S): H 7.613 7.613 7.419 0.194 RESID 56 (E): N 125.258 125.258 124.324 0.934 RESID 56 (E): HA 4.129 4.129 4.040 0.089 RESID 56 (E): C 177.852 177.852 176.076 1.776 RESID 56 (E): CA 57.612 57.612 58.324 -0.712 RESID 56 (E): CB 29.424 29.424 29.989 -0.565 RESID 56 (E): H 8.849 8.849 8.722 0.127 RESID 57 (K): N 119.058 119.058 118.766 0.292 RESID 57 (K): HA 4.299 4.299 4.325 -0.026 RESID 57 (K): C 175.699 175.699 175.654 0.045 RESID 57 (K): CA 55.645 55.645 55.163 0.482 RESID 57 (K): CB 33.270 33.270 32.292 0.978 RESID 57 (K): H 8.060 8.060 7.857 0.203 RESID 58 (M): N 123.967 123.967 122.094 1.873 RESID 58 (M): HA 4.345 4.345 4.977 -0.632 RESID 58 (M): C 174.213 174.213 174.843 -0.630 RESID 58 (M): CA 55.170 55.170 53.953 1.217 RESID 58 (M): CB 35.330 35.330 32.253 3.077 RESID 58 (M): H 8.828 8.828 8.650 0.178 RESID 59 (M): N 120.929 120.929 122.006 -1.077 RESID 59 (M): HA 5.905 5.905 5.341 0.564 RESID 59 (M): C 174.521 174.521 174.020 0.501 RESID 59 (M): CA 55.038 55.038 55.578 -0.540 RESID 59 (M): CB 39.549 39.549 37.938 1.611 RESID 59 (M): H 8.528 8.528 9.373 -0.845 RESID 60 (L): N 117.623 117.623 120.899 -3.276 RESID 60 (L): HA 5.665 5.665 5.176 0.489 RESID 60 (L): C 175.763 175.763 175.275 0.488 RESID 60 (L): CA 53.185 53.185 53.874 -0.689 RESID 60 (L): CB 47.561 47.561 45.453 2.108 RESID 60 (L): H 9.052 9.052 9.666 -0.614 RESID 61 (R): N 120.407 120.407 121.267 -0.860 RESID 61 (R): HA 5.471 5.471 5.732 -0.261 RESID 61 (R): C 173.286 173.286 174.027 -0.741 RESID 61 (R): CA 54.931 54.931 54.566 0.365 RESID 61 (R): CB 35.335 35.335 35.355 -0.020 RESID 61 (R): H 9.180 9.180 9.584 -0.404 RESID 62 (L): N 126.471 126.471 125.902 0.569 RESID 62 (L): HA 5.198 5.198 5.238 -0.040 RESID 62 (L): C 175.447 175.447 176.137 -0.690 RESID 62 (L): CA 54.408 54.408 54.307 0.101 RESID 62 (L): CB 43.433 43.433 44.659 -1.226 RESID 62 (L): H 9.203 9.203 8.882 0.321 RESID 63 (I): N 123.282 123.282 124.255 -0.973 RESID 63 (I): HA 4.697 4.697 4.238 0.459 RESID 63 (I): C 176.525 176.525 176.600 -0.075 RESID 63 (I): CA 59.676 59.676 59.889 -0.213 RESID 63 (I): CB 38.705 38.705 38.059 0.646 RESID 63 (I): H 8.983 8.983 8.798 0.185 RESID 64 (G): N 115.647 115.647 110.300 5.347 RESID 64 (G): C 172.300 172.300 173.110 -0.810 RESID 64 (G): CA 45.662 45.662 43.487 2.175 RESID 64 (G): H 9.372 9.372 7.535 1.837 RESID 65 (K): N 119.107 119.107 119.578 -0.471 RESID 65 (K): HA 4.306 4.306 4.487 -0.181 RESID 65 (K): C 177.404 177.404 176.471 0.933 RESID 65 (K): CA 56.501 56.501 54.781 1.720 RESID 65 (K): CB 34.418 34.418 32.281 2.137 RESID 65 (K): H 8.289 8.289 8.283 0.006 RESID 66 (V): N 122.231 122.231 123.094 -0.863 RESID 66 (V): HA 4.079 4.079 4.322 -0.243 RESID 66 (V): C 175.253 175.253 174.824 0.429 RESID 66 (V): CA 62.136 62.136 60.202 1.934 RESID 66 (V): CB 33.284 33.284 34.680 -1.396 RESID 66 (V): H 8.607 8.607 8.432 0.175 RESID 67 (D): N 125.538 125.538 126.696 -1.158 RESID 67 (D): HA 4.699 4.699 4.724 -0.025 RESID 67 (D): C 176.601 176.601 176.009 0.592 RESID 67 (D): CA 53.058 53.058 54.728 -1.670 RESID 67 (D): CB 40.872 40.872 39.883 0.989 RESID 67 (D): H 8.457 8.457 8.757 -0.300 RESID 68 (E): N 124.433 124.433 121.881 2.552 RESID 68 (E): HA 4.124 4.124 4.003 0.121 RESID 68 (E): C 177.344 177.344 177.394 -0.050 RESID 68 (E): CA 57.635 57.635 58.715 -1.080 RESID 68 (E): CB 29.680 29.680 29.383 0.297 RESID 68 (E): H 8.712 8.712 7.835 0.877 RESID 69 (S): N 115.596 115.596 113.742 1.854 RESID 69 (S): HA 4.328 4.328 4.232 0.096 RESID 69 (S): C 175.180 175.180 175.305 -0.125 RESID 69 (S): CA 60.146 60.146 60.340 -0.194 RESID 69 (S): CB 63.383 63.383 62.995 0.388 RESID 69 (S): H 8.467 8.467 8.308 0.159 RESID 70 (K): N 121.738 121.738 120.144 1.594 RESID 70 (K): HA 4.406 4.406 4.183 0.223 RESID 70 (K): C 176.165 176.165 176.708 -0.543 RESID 70 (K): CA 55.410 55.410 57.065 -1.655 RESID 70 (K): CB 32.500 32.500 33.007 -0.507 RESID 70 (K): H 7.675 7.675 7.802 -0.127 RESID 71 (K): N 121.087 121.087 116.506 4.581 RESID 71 (K): HA 4.408 4.408 4.104 0.304 RESID 71 (K): C 176.134 176.134 175.470 0.664 RESID 71 (K): CA 56.605 56.605 56.821 -0.216 RESID 71 (K): CB 33.283 33.283 31.145 2.138 RESID 71 (K): H 7.739 7.739 8.360 -0.621 RESID 72 (R): N 122.147 122.147 122.298 -0.151 RESID 72 (R): HA 4.584 4.584 4.502 0.082 RESID 72 (R): C 175.217 175.217 176.305 -1.088 RESID 72 (R): CA 55.041 55.041 54.877 0.164 RESID 72 (R): CB 32.354 32.354 31.070 1.284 RESID 72 (R): H 8.402 8.402 8.713 -0.311 RESID 73 (K): N 121.242 121.242 126.086 -4.844 RESID 73 (K): HA 4.899 4.899 4.275 0.624 RESID 73 (K): C 176.966 176.966 175.788 1.178 RESID 73 (K): CA 55.365 55.365 56.698 -1.333 RESID 73 (K): CB 34.631 34.631 32.948 1.683 RESID 73 (K): H 8.386 8.386 8.553 -0.167 RESID 74 (D): N 122.007 122.007 119.858 2.149 RESID 74 (D): HA 4.651 4.651 4.629 0.022 RESID 74 (D): C 177.401 177.401 176.754 0.647 RESID 74 (D): CA 52.840 52.840 55.372 -2.532 RESID 74 (D): CB 41.008 41.008 41.470 -0.462 RESID 74 (D): H 8.559 8.559 8.558 0.001 RESID 75 (N): N 116.263 116.263 115.019 1.244 RESID 75 (N): HA 4.535 4.535 4.628 -0.093 RESID 75 (N): C 175.944 175.944 174.668 1.276 RESID 75 (N): CA 54.877 54.877 53.247 1.630 RESID 75 (N): CB 38.110 38.110 38.812 -0.702 RESID 75 (N): H 8.414 8.414 7.977 0.437 RESID 76 (E): N 118.940 118.940 121.584 -2.644 RESID 76 (E): HA 4.393 4.393 4.545 -0.152 RESID 76 (E): C 176.512 176.512 176.549 -0.037 RESID 76 (E): CA 56.166 56.166 55.370 0.796 RESID 76 (E): CB 30.010 30.010 29.108 0.902 RESID 76 (E): H 8.133 8.133 8.360 -0.227 RESID 77 (G): N 108.056 108.056 108.791 -0.735 RESID 77 (G): C 174.193 174.193 174.765 -0.572 RESID 77 (G): CA 45.287 45.287 45.913 -0.626 RESID 77 (G): H 8.083 8.083 7.749 0.334 RESID 78 (N): N 119.896 119.896 117.850 2.046 RESID 78 (N): HA 4.742 4.742 4.682 0.060 RESID 78 (N): C 175.006 175.006 174.209 0.797 RESID 78 (N): CA 52.827 52.827 52.849 -0.022 RESID 78 (N): CB 38.996 38.996 39.673 -0.677 RESID 78 (N): H 8.537 8.537 8.149 0.388 RESID 79 (E): N 121.648 121.648 118.873 2.775 RESID 79 (E): HA 4.471 4.471 4.463 0.008 RESID 79 (E): C 176.268 176.268 174.923 1.345 RESID 79 (E): CA 56.610 56.610 55.604 1.006 RESID 79 (E): CB 30.307 30.307 31.111 -0.804 RESID 79 (E): H 8.674 8.674 8.554 0.120 RESID 80 (V): N 124.083 124.083 125.760 -1.677 RESID 80 (V): HA 4.248 4.248 4.290 -0.042 RESID 80 (V): C 175.537 175.537 174.774 0.763 RESID 80 (V): CA 61.465 61.465 60.742 0.723 RESID 80 (V): CB 33.553 33.553 33.865 -0.312 RESID 80 (V): H 8.554 8.554 9.104 -0.550 RESID 81 (V): N 126.640 126.640 127.481 -0.841 RESID 81 (V): HA 4.427 4.427 4.364 0.063 RESID 81 (V): CA 59.605 59.605 59.545 0.060 RESID 81 (V): CB 32.876 32.876 31.919 0.957 RESID 81 (V): H 8.390 8.390 8.431 -0.041 RESID 82 (P): HA 4.427 4.427 4.308 0.119 RESID 82 (P): C 176.034 176.034 176.144 -0.110 RESID 82 (P): CA 62.710 62.710 62.931 -0.221 RESID 82 (P): CB 32.352 32.352 32.248 0.104 RESID 83 (K): N 121.719 121.719 121.475 0.244 RESID 83 (K): HA 4.548 4.548 4.107 0.441 RESID 83 (K): CA 53.856 53.856 55.497 -1.641 RESID 83 (K): CB 32.330 32.330 31.738 0.592 RESID 83 (K): H 8.308 8.308 8.217 0.091 RESID 84 (P): HA 4.296 4.296 4.514 -0.218 RESID 84 (P): C 176.773 176.773 175.758 1.015 RESID 84 (P): CA 62.556 62.556 61.976 0.580 RESID 84 (P): CB 32.618 32.618 32.557 0.061 RESID 85 (Q): N 121.395 121.395 119.377 2.018 RESID 85 (Q): HA 4.141 4.141 4.329 -0.188 RESID 85 (Q): C 174.940 174.940 175.002 -0.062 RESID 85 (Q): CA 56.062 56.062 55.417 0.645 RESID 85 (Q): CB 29.730 29.730 28.894 0.836 RESID 85 (Q): H 8.464 8.464 8.566 -0.102 RESID 86 (R): N 121.035 121.035 123.595 -2.560 RESID 86 (R): HA 5.127 5.127 4.873 0.254 RESID 86 (R): C 175.052 175.052 175.443 -0.391 RESID 86 (R): CA 54.534 54.534 53.333 1.201 RESID 86 (R): CB 33.333 33.333 32.722 0.611 RESID 86 (R): H 8.248 8.248 8.332 -0.084 RESID 87 (H): N 120.780 120.780 121.168 -0.388 RESID 87 (H): HA 4.682 4.682 4.418 0.264 RESID 87 (H): C 173.558 173.558 173.793 -0.235 RESID 87 (H): CA 54.192 54.192 54.776 -0.584 RESID 87 (H): CB 33.054 33.054 30.259 2.795 RESID 87 (H): H 8.659 8.659 8.905 -0.246 RESID 88 (M): N 126.780 126.780 124.153 2.627 RESID 88 (M): HA 5.283 5.283 4.352 0.931 RESID 88 (M): C 173.297 173.297 173.576 -0.279 RESID 88 (M): CA 54.835 54.835 54.775 0.060 RESID 88 (M): CB 35.794 35.794 33.071 2.723 RESID 88 (M): H 8.710 8.710 8.378 0.332 RESID 89 (F): N 122.543 122.543 126.569 -4.026 RESID 89 (F): HA 5.195 5.195 5.285 -0.090 RESID 89 (F): C 174.410 174.410 175.124 -0.714 RESID 89 (F): CA 56.379 56.379 55.482 0.897 RESID 89 (F): CB 44.189 44.189 40.559 3.630 RESID 89 (F): H 8.969 8.969 9.368 -0.399 RESID 90 (S): N 116.192 116.192 120.182 -3.990 RESID 90 (S): HA 5.696 5.696 4.836 0.860 RESID 90 (S): C 173.030 173.030 173.747 -0.717 RESID 90 (S): CA 56.771 56.771 57.880 -1.109 RESID 90 (S): CB 64.961 64.961 63.546 1.415 RESID 90 (S): H 8.657 8.657 8.440 0.217 RESID 91 (F): N 120.710 120.710 124.572 -3.862 RESID 91 (F): HA 4.887 4.887 4.611 0.276 RESID 91 (F): C 174.442 174.442 175.603 -1.161 RESID 91 (F): CA 57.425 57.425 58.531 -1.106 RESID 91 (F): CB 43.392 43.392 40.848 2.544 RESID 91 (F): H 9.001 9.001 8.609 0.392 RESID 92 (N): N 115.967 115.967 119.004 -3.037 RESID 92 (N): HA 5.107 5.107 4.912 0.195 RESID 92 (N): C 174.835 174.835 173.955 0.880 RESID 92 (N): CA 52.251 52.251 53.013 -0.762 RESID 92 (N): CB 39.889 39.889 39.490 0.399 RESID 92 (N): H 9.093 9.093 9.154 -0.061 RESID 93 (N): N 118.401 118.401 116.594 1.807 RESID 93 (N): HA 4.922 4.922 4.849 0.073 RESID 93 (N): C 174.524 174.524 174.185 0.339 RESID 93 (N): CA 53.013 53.013 53.653 -0.640 RESID 93 (N): CB 41.761 41.761 40.347 1.414 RESID 93 (N): H 7.252 7.252 7.888 -0.636 RESID 94 (R): N 129.175 129.175 125.095 4.080 RESID 94 (R): HA 3.865 3.865 4.008 -0.143 RESID 94 (R): C 176.797 176.797 177.687 -0.890 RESID 94 (R): CA 59.483 59.483 59.649 -0.166 RESID 94 (R): CB 30.129 30.129 30.213 -0.084 RESID 94 (R): H 9.309 9.309 8.907 0.402 RESID 95 (T): N 115.594 115.594 114.136 1.458 RESID 95 (T): HA 4.021 4.021 4.009 0.012 RESID 95 (T): C 176.735 176.735 176.143 0.592 RESID 95 (T): CA 66.430 66.430 65.570 0.860 RESID 95 (T): CB 68.357 68.357 68.654 -0.297 RESID 95 (T): H 7.973 7.973 8.092 -0.119 RESID 96 (V): N 121.833 121.833 121.730 0.103 RESID 96 (V): HA 3.783 3.783 3.748 0.035 RESID 96 (V): C 177.561 177.561 177.913 -0.352 RESID 96 (V): CA 66.125 66.125 65.667 0.458 RESID 96 (V): CB 32.201 32.201 30.899 1.302 RESID 96 (V): H 7.565 7.565 7.625 -0.060 RESID 97 (M): N 117.429 117.429 117.983 -0.554 RESID 97 (M): HA 4.551 4.551 3.253 1.298 RESID 97 (M): C 177.257 177.257 177.611 -0.354 RESID 97 (M): CA 59.753 59.753 58.440 1.313 RESID 97 (M): CB 32.515 32.515 31.276 1.239 RESID 97 (M): H 7.336 7.336 8.121 -0.785 RESID 98 (D): N 118.159 118.159 118.993 -0.834 RESID 98 (D): HA 4.315 4.315 4.299 0.016 RESID 98 (D): C 178.771 178.771 177.979 0.792 RESID 98 (D): CA 57.604 57.604 56.988 0.616 RESID 98 (D): CB 39.664 39.664 40.437 -0.773 RESID 98 (D): H 8.712 8.712 8.170 0.542 RESID 99 (N): N 120.354 120.354 117.591 2.763 RESID 99 (N): HA 4.480 4.480 4.535 -0.055 RESID 99 (N): C 178.232 178.232 177.240 0.992 RESID 99 (N): CA 56.300 56.300 55.743 0.557 RESID 99 (N): CB 38.448 38.448 39.491 -1.043 RESID 99 (N): H 8.084 8.084 7.485 0.599 RESID 100 (I): N 120.990 120.990 121.668 -0.678 RESID 100 (I): HA 3.637 3.637 3.770 -0.133 RESID 100 (I): C 177.463 177.463 178.112 -0.649 RESID 100 (I): CA 62.773 62.773 64.917 -2.144 RESID 100 (I): CB 35.467 35.467 37.007 -1.540 RESID 100 (I): H 8.017 8.017 8.659 -0.642 RESID 101 (K): N 120.814 120.814 119.010 1.804 RESID 101 (K): HA 3.635 3.635 3.865 -0.230 RESID 101 (K): C 177.365 177.365 179.188 -1.823 RESID 101 (K): CA 60.636 60.636 59.919 0.717 RESID 101 (K): CB 32.991 32.991 32.185 0.806 RESID 101 (K): H 8.944 8.944 8.095 0.849 RESID 102 (M): N 116.514 116.514 116.758 -0.244 RESID 102 (M): HA 4.209 4.209 4.340 -0.131 RESID 102 (M): C 178.925 178.925 178.310 0.615 RESID 102 (M): CA 58.720 58.720 58.638 0.082 RESID 102 (M): CB 32.299 32.299 32.881 -0.582 RESID 102 (M): H 8.123 8.123 7.393 0.730 RESID 103 (T): N 118.583 118.583 117.150 1.433 RESID 103 (T): HA 3.882 3.882 4.525 -0.643 RESID 103 (T): C 176.474 176.474 176.900 -0.426 RESID 103 (T): CA 66.489 66.489 65.684 0.805 RESID 103 (T): CB 67.864 67.864 68.925 -1.061 RESID 103 (T): H 7.768 7.768 8.140 -0.372 RESID 104 (L): N 119.575 119.575 121.472 -1.897 RESID 104 (L): HA 3.882 3.882 4.004 -0.122 RESID 104 (L): C 177.935 177.935 178.716 -0.781 RESID 104 (L): CA 57.976 57.976 58.373 -0.397 RESID 104 (L): CB 42.322 42.322 41.510 0.812 RESID 104 (L): H 8.537 8.537 8.744 -0.207 RESID 105 (Q): N 119.463 119.463 117.661 1.802 RESID 105 (Q): HA 3.709 3.709 3.888 -0.179 RESID 105 (Q): C 178.507 178.507 178.306 0.201 RESID 105 (Q): CA 59.740 59.740 59.131 0.609 RESID 105 (Q): CB 28.639 28.639 28.296 0.343 RESID 105 (Q): H 8.736 8.736 7.725 1.011 RESID 106 (Q): N 118.984 118.984 116.755 2.229 RESID 106 (Q): HA 3.976 3.976 4.026 -0.050 RESID 106 (Q): C 178.454 178.454 177.472 0.982 RESID 106 (Q): CA 59.018 59.018 58.448 0.570 RESID 106 (Q): CB 28.452 28.452 28.169 0.283 RESID 106 (Q): H 7.689 7.689 7.673 0.016 RESID 107 (I): N 119.928 119.928 117.900 2.028 RESID 107 (I): HA 3.463 3.463 3.951 -0.488 RESID 107 (I): C 177.492 177.492 177.937 -0.445 RESID 107 (I): CA 65.442 65.442 63.095 2.347 RESID 107 (I): CB 39.495 39.495 38.351 1.144 RESID 107 (I): H 7.910 7.910 7.164 0.746 RESID 108 (I): N 117.958 117.958 121.382 -3.424 RESID 108 (I): HA 3.759 3.759 1.446 2.313 RESID 108 (I): C 178.625 178.625 177.822 0.803 RESID 108 (I): CA 65.579 65.579 64.616 0.963 RESID 108 (I): CB 38.252 38.252 36.528 1.724 RESID 108 (I): H 8.767 8.767 7.904 0.863 RESID 109 (S): N 113.450 113.450 114.767 -1.317 RESID 109 (S): HA 4.271 4.271 3.945 0.326 RESID 109 (S): C 175.966 175.966 176.803 -0.837 RESID 109 (S): CA 62.205 62.205 61.446 0.759 RESID 109 (S): CB 63.094 63.094 62.443 0.651 RESID 109 (S): H 7.797 7.797 8.279 -0.482 RESID 110 (R): N 120.739 120.739 120.898 -0.159 RESID 110 (R): HA 4.119 4.119 4.200 -0.081 RESID 110 (R): C 179.056 179.056 178.908 0.148 RESID 110 (R): CA 58.820 58.820 58.644 0.176 RESID 110 (R): CB 29.799 29.799 30.220 -0.421 RESID 110 (R): H 7.450 7.450 8.219 -0.769 RESID 111 (Y): N 117.972 117.972 119.274 -1.302 RESID 111 (Y): HA 4.706 4.706 4.325 0.381 RESID 111 (Y): C 177.853 177.853 177.876 -0.023 RESID 111 (Y): CA 58.613 58.613 58.170 0.443 RESID 111 (Y): CB 37.308 37.308 37.415 -0.107 RESID 111 (Y): H 7.558 7.558 8.437 -0.879 RESID 112 (K): N 120.615 120.615 118.536 2.079 RESID 112 (K): HA 4.381 4.381 4.169 0.212 RESID 112 (K): C 177.893 177.893 177.927 -0.034 RESID 112 (K): CA 57.589 57.589 57.636 -0.047 RESID 112 (K): CB 32.603 32.603 32.004 0.599 RESID 112 (K): H 8.080 8.080 7.519 0.561 RESID 113 (D): N 120.325 120.325 119.812 0.513 RESID 113 (D): HA 4.644 4.644 4.469 0.175 RESID 113 (D): C 176.950 176.950 177.372 -0.422 RESID 113 (D): CA 55.263 55.263 56.193 -0.930 RESID 113 (D): CB 40.891 40.891 40.748 0.143 RESID 113 (D): H 8.191 8.191 8.357 -0.166 RESID 114 (A): N 122.906 122.906 120.303 2.603 RESID 114 (A): HA 4.348 4.348 4.338 0.010 RESID 114 (A): C 178.055 178.055 177.965 0.090 RESID 114 (A): CA 53.174 53.174 52.122 1.052 RESID 114 (A): CB 19.100 19.100 19.547 -0.447 RESID 114 (A): H 7.900 7.900 7.612 0.288 N HA C CA CB H RESID 3 (H): 0.977 0.236 -0.667 -0.695 -0.136 0.065 RESID 4 (S): 1.670 0.517 0.732 -0.222 -0.999 0.343 RESID 5 (G): 0.864 ----- -1.089 -0.383 ----- -0.500 RESID 6 (A): 1.670 0.374 0.822 0.897 -0.834 0.091 RESID 7 (A): -3.850 0.447 1.084 1.706 2.101 0.129 RESID 8 (I): 6.025 -0.188 0.314 1.629 1.271 1.140 RESID 9 (F): 1.099 -0.243 -0.776 0.885 -0.952 -0.350 RESID 10 (E): -1.310 -0.531 -0.589 -0.255 -1.721 -0.170 RESID 11 (K): -7.055 -0.530 0.295 0.688 -2.009 -0.459 RESID 12 (V): 2.561 0.119 -0.260 0.029 0.119 0.555 RESID 13 (S): 1.231 -0.454 1.167 1.859 -0.238 0.131 RESID 14 (G): -0.681 ----- 0.054 2.050 ----- -0.328 RESID 15 (I): 2.963 0.353 1.693 0.283 0.438 0.022 RESID 16 (I): 1.518 0.472 -0.957 0.126 1.058 0.383 RESID 17 (A): -2.240 0.185 0.223 0.308 0.594 1.099 RESID 18 (I): -2.546 0.415 -1.256 -0.733 0.017 0.191 RESID 19 (N): 1.883 0.311 -0.119 -0.512 -0.365 0.480 RESID 20 (E): -2.258 0.516 0.050 -1.791 0.913 0.839 RESID 21 (D): 3.426 0.048 -0.358 0.462 -0.050 0.552 RESID 22 (V): -4.527 -0.132 -1.996 -0.683 1.117 -0.510 RESID 23 (S): 0.452 0.101 ----- -3.397 1.298 -0.079 RESID 24 (P): ----- 0.339 -1.092 0.412 2.263 ----- RESID 25 (A): -1.789 0.213 -0.749 0.213 0.481 -0.297 RESID 26 (E): 0.960 -0.096 -0.328 -1.586 1.646 -0.130 RESID 27 (L): 1.981 -0.313 -1.161 0.241 1.692 -0.164 RESID 28 (T): 0.032 0.126 -0.869 -1.140 1.693 0.163 RESID 29 (W): -2.313 0.441 -0.498 -0.394 1.238 -0.108 RESID 30 (R): -3.418 0.176 -0.736 -0.132 0.048 -1.547 RESID 31 (S): -3.122 0.785 1.341 -2.175 0.651 -0.613 RESID 32 (T): 2.329 -0.225 0.159 0.409 -0.516 0.232 RESID 33 (D): -2.454 0.063 0.011 -0.097 0.494 -0.057 RESID 34 (G): 0.744 ----- -0.448 0.300 ----- -0.331 RESID 35 (D): -1.984 -0.133 -0.202 -0.787 -0.661 -0.417 RESID 36 (K): 6.582 0.349 1.042 0.146 0.996 0.289 RESID 37 (V): 2.182 0.066 1.179 -0.156 1.163 0.108 RESID 38 (H): 0.424 0.052 -1.134 1.102 0.204 0.089 RESID 39 (T): 3.304 0.294 -0.372 -0.546 1.102 -0.232 RESID 40 (V): -0.661 -0.295 0.512 -0.346 -1.804 0.128 RESID 41 (V): 0.930 -0.537 2.977 2.560 -0.625 0.328 RESID 42 (L): 1.346 -0.138 -1.705 1.199 -0.625 0.498 RESID 43 (S): -1.559 0.248 -0.834 -1.269 -2.227 -1.123 RESID 44 (T): -5.410 0.349 -2.593 -2.008 1.184 -0.120 RESID 45 (I): -4.157 0.111 -2.834 -3.370 1.010 -1.023 RESID 46 (D): -2.639 0.291 0.000 -1.534 2.737 0.320 RESID 47 (K): -1.031 0.251 -1.189 -0.803 2.222 0.171 RESID 48 (L): 1.617 0.077 -1.790 -1.202 2.554 0.556 RESID 49 (Q): -4.773 0.764 0.859 -0.709 0.776 -0.144 RESID 50 (A): -2.833 0.588 0.585 -0.582 2.043 0.875 RESID 51 (T): -1.465 0.388 ----- -2.487 -0.366 -0.710 RESID 52 (P): ----- 0.101 1.296 -0.303 0.018 ----- RESID 53 (A): 3.484 -0.076 -1.211 0.399 -0.648 0.630 RESID 54 (S): -4.357 -0.145 0.431 -1.599 -0.065 -0.557 RESID 55 (S): -0.566 -0.054 0.581 -0.738 0.090 0.194 RESID 56 (E): 0.934 0.089 1.776 -0.712 -0.565 0.127 RESID 57 (K): 0.292 -0.026 0.045 0.482 0.978 0.203 RESID 58 (M): 1.873 -0.632 -0.630 1.217 3.077 0.178 RESID 59 (M): -1.077 0.564 0.501 -0.540 1.611 -0.845 RESID 60 (L): -3.276 0.489 0.488 -0.689 2.108 -0.614 RESID 61 (R): -0.860 -0.261 -0.741 0.365 -0.020 -0.404 RESID 62 (L): 0.569 -0.040 -0.690 0.101 -1.226 0.321 RESID 63 (I): -0.973 0.459 -0.075 -0.213 0.646 0.185 RESID 64 (G): 5.347 ----- -0.810 2.175 ----- 1.837 RESID 65 (K): -0.471 -0.181 0.933 1.720 2.137 0.006 RESID 66 (V): -0.863 -0.243 0.429 1.934 -1.396 0.175 RESID 67 (D): -1.158 -0.025 0.592 -1.670 0.989 -0.300 RESID 68 (E): 2.552 0.121 -0.050 -1.080 0.297 0.877 RESID 69 (S): 1.854 0.096 -0.125 -0.194 0.388 0.159 RESID 70 (K): 1.594 0.223 -0.543 -1.655 -0.507 -0.127 RESID 71 (K): 4.581 0.304 0.664 -0.216 2.138 -0.621 RESID 72 (R): -0.151 0.082 -1.088 0.164 1.284 -0.311 RESID 73 (K): -4.844 0.624 1.178 -1.333 1.683 -0.167 RESID 74 (D): 2.149 0.022 0.647 -2.532 -0.462 0.001 RESID 75 (N): 1.244 -0.093 1.276 1.630 -0.702 0.437 RESID 76 (E): -2.644 -0.152 -0.037 0.796 0.902 -0.227 RESID 77 (G): -0.735 ----- -0.572 -0.626 ----- 0.334 RESID 78 (N): 2.046 0.060 0.797 -0.022 -0.677 0.388 RESID 79 (E): 2.775 0.008 1.345 1.006 -0.804 0.120 RESID 80 (V): -1.677 -0.042 0.763 0.723 -0.312 -0.550 RESID 81 (V): -0.841 0.063 ----- 0.060 0.957 -0.041 RESID 82 (P): ----- 0.119 -0.110 -0.221 0.104 ----- RESID 83 (K): 0.244 0.441 ----- -1.641 0.592 0.091 RESID 84 (P): ----- -0.218 1.015 0.580 0.061 ----- RESID 85 (Q): 2.018 -0.188 -0.062 0.645 0.836 -0.102 RESID 86 (R): -2.560 0.254 -0.391 1.201 0.611 -0.084 RESID 87 (H): -0.388 0.264 -0.235 -0.584 2.795 -0.246 RESID 88 (M): 2.627 0.931 -0.279 0.060 2.723 0.332 RESID 89 (F): -4.026 -0.090 -0.714 0.897 3.630 -0.399 RESID 90 (S): -3.990 0.860 -0.717 -1.109 1.415 0.217 RESID 91 (F): -3.862 0.276 -1.161 -1.106 2.544 0.392 RESID 92 (N): -3.037 0.195 0.880 -0.762 0.399 -0.061 RESID 93 (N): 1.807 0.073 0.339 -0.640 1.414 -0.636 RESID 94 (R): 4.080 -0.143 -0.890 -0.166 -0.084 0.402 RESID 95 (T): 1.458 0.012 0.592 0.860 -0.297 -0.119 RESID 96 (V): 0.103 0.035 -0.352 0.458 1.302 -0.060 RESID 97 (M): -0.554 1.298 -0.354 1.313 1.239 -0.785 RESID 98 (D): -0.834 0.016 0.792 0.616 -0.773 0.542 RESID 99 (N): 2.763 -0.055 0.992 0.557 -1.043 0.599 RESID 100 (I): -0.678 -0.133 -0.649 -2.144 -1.540 -0.642 RESID 101 (K): 1.804 -0.230 -1.823 0.717 0.806 0.849 RESID 102 (M): -0.244 -0.131 0.615 0.082 -0.582 0.730 RESID 103 (T): 1.433 -0.643 -0.426 0.805 -1.061 -0.372 RESID 104 (L): -1.897 -0.122 -0.781 -0.397 0.812 -0.207 RESID 105 (Q): 1.802 -0.179 0.201 0.609 0.343 1.011 RESID 106 (Q): 2.229 -0.050 0.982 0.570 0.283 0.016 RESID 107 (I): 2.028 -0.488 -0.445 2.347 1.144 0.746 RESID 108 (I): -3.424 2.313 0.803 0.963 1.724 0.863 RESID 109 (S): -1.317 0.326 -0.837 0.759 0.651 -0.482 RESID 110 (R): -0.159 -0.081 0.148 0.176 -0.421 -0.769 RESID 111 (Y): -1.302 0.381 -0.023 0.443 -0.107 -0.879 RESID 112 (K): 2.079 0.212 -0.034 -0.047 0.599 0.561 RESID 113 (D): 0.513 0.175 -0.422 -0.930 0.143 -0.166 RESID 114 (A): 2.603 0.010 0.090 1.052 -0.447 0.288 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 109 Average Difference: 0.100 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 118 Average Difference: -0.113 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 109 Average Difference: 0.071 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 113 Average Difference: 0.079 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 108 Average Difference: -0.488 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 109 Average Difference: -0.029 +/- 0.524 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.981 -1.926 RESID 2 (S): HA 4.418 4.418 4.435 -0.017 RESID 2 (S): C 174.994 174.994 174.105 0.889 RESID 2 (S): CA 58.540 58.540 58.704 -0.164 RESID 2 (S): CB 63.748 63.748 63.045 0.703 RESID 2 (S): H 8.061 8.061 8.376 -0.315 RESID 3 (H): N 119.062 119.062 117.077 1.985 RESID 3 (H): HA 4.735 4.735 4.721 0.014 RESID 3 (H): C 173.417 173.417 173.485 -0.068 RESID 3 (H): CA 55.304 55.304 55.511 -0.207 RESID 3 (H): CB 29.547 29.547 30.669 -1.122 RESID 3 (H): H 8.410 8.410 8.018 0.392 RESID 4 (S): N 113.520 113.520 113.746 -0.226 RESID 4 (S): HA 5.516 5.516 4.919 0.597 RESID 4 (S): C 173.602 173.602 172.904 0.698 RESID 4 (S): CA 57.005 57.005 57.686 -0.681 RESID 4 (S): CB 65.989 65.989 66.574 -0.585 RESID 4 (S): H 7.817 7.817 7.453 0.364 RESID 5 (G): N 106.959 106.959 106.090 0.869 RESID 5 (G): C 171.058 171.058 171.968 -0.910 RESID 5 (G): CA 45.471 45.471 45.718 -0.247 RESID 5 (G): H 8.356 8.356 8.768 -0.412 RESID 6 (A): N 125.264 125.264 123.583 1.681 RESID 6 (A): HA 4.961 4.961 4.510 0.451 RESID 6 (A): C 176.831 176.831 175.784 1.047 RESID 6 (A): CA 52.745 52.745 51.677 1.068 RESID 6 (A): CB 19.380 19.380 20.142 -0.762 RESID 6 (A): H 8.641 8.641 8.381 0.260 RESID 7 (A): N 119.937 119.937 122.555 -2.618 RESID 7 (A): HA 4.655 4.655 4.471 0.184 RESID 7 (A): C 176.683 176.683 175.675 1.008 RESID 7 (A): CA 51.745 51.745 50.748 0.997 RESID 7 (A): CB 24.037 24.037 22.520 1.518 RESID 7 (A): H 8.370 8.370 7.791 0.579 RESID 8 (I): N 125.430 125.430 119.602 5.828 RESID 8 (I): HA 4.995 4.995 5.247 -0.252 RESID 8 (I): C 175.310 175.310 174.964 0.346 RESID 8 (I): CA 59.952 59.952 58.358 1.594 RESID 8 (I): CB 39.687 39.687 38.237 1.450 RESID 8 (I): H 9.349 9.349 8.388 0.961 RESID 9 (F): N 128.906 128.906 127.935 0.971 RESID 9 (F): HA 4.292 4.292 4.393 -0.101 RESID 9 (F): C 173.925 173.925 174.594 -0.669 RESID 9 (F): CA 56.271 56.271 55.314 0.957 RESID 9 (F): CB 39.567 39.567 39.931 -0.364 RESID 9 (F): H 8.450 8.450 8.709 -0.259 RESID 10 (E): N 126.509 126.509 127.465 -0.956 RESID 10 (E): HA 3.204 3.204 3.763 -0.559 RESID 10 (E): C 175.157 175.157 175.452 -0.295 RESID 10 (E): CA 56.779 56.779 57.091 -0.312 RESID 10 (E): CB 26.449 26.449 27.861 -1.412 RESID 10 (E): H 8.749 8.749 8.710 0.039 RESID 11 (K): N 105.729 105.729 111.248 -5.519 RESID 11 (K): HA 3.403 3.403 3.894 -0.491 RESID 11 (K): C 175.543 175.543 175.429 0.114 RESID 11 (K): CA 58.554 58.554 57.821 0.733 RESID 11 (K): CB 30.177 30.177 31.626 -1.449 RESID 11 (K): H 7.931 7.931 8.360 -0.429 RESID 12 (V): N 123.753 123.753 121.021 2.732 RESID 12 (V): HA 4.417 4.417 4.306 0.111 RESID 12 (V): C 175.120 175.120 175.493 -0.373 RESID 12 (V): CA 61.772 61.772 61.599 0.173 RESID 12 (V): CB 34.281 34.281 34.188 0.093 RESID 12 (V): H 7.901 7.901 7.312 0.589 RESID 13 (S): N 121.941 121.941 120.767 1.174 RESID 13 (S): HA 4.627 4.627 5.060 -0.433 RESID 13 (S): C 175.339 175.339 173.938 1.401 RESID 13 (S): CA 59.813 59.813 58.125 1.688 RESID 13 (S): CB 63.763 63.763 64.213 -0.450 RESID 13 (S): H 8.876 8.876 8.759 0.117 RESID 14 (G): N 113.199 113.199 113.985 -0.786 RESID 14 (G): C 172.742 172.742 172.697 0.045 RESID 14 (G): CA 46.520 46.520 44.349 2.171 RESID 14 (G): H 8.277 8.277 8.759 -0.482 RESID 15 (I): N 123.240 123.240 120.226 3.014 RESID 15 (I): HA 4.810 4.810 4.449 0.361 RESID 15 (I): C 175.370 175.370 173.697 1.673 RESID 15 (I): CA 59.320 59.320 58.817 0.503 RESID 15 (I): CB 41.606 41.606 41.002 0.604 RESID 15 (I): H 8.298 8.298 8.290 0.008 RESID 16 (I): N 127.865 127.865 126.445 1.420 RESID 16 (I): HA 5.000 5.000 4.568 0.432 RESID 16 (I): C 173.119 173.119 174.064 -0.945 RESID 16 (I): CA 59.755 59.755 59.667 0.088 RESID 16 (I): CB 41.868 41.868 40.820 1.048 RESID 16 (I): H 9.428 9.428 9.013 0.415 RESID 17 (A): N 127.742 127.742 129.795 -2.053 RESID 17 (A): HA 5.074 5.074 4.879 0.195 RESID 17 (A): C 176.203 176.203 176.068 0.135 RESID 17 (A): CA 51.391 51.391 50.980 0.411 RESID 17 (A): CB 22.190 22.190 21.584 0.606 RESID 17 (A): H 8.966 8.966 8.176 0.790 RESID 18 (I): N 122.269 122.269 124.604 -2.335 RESID 18 (I): HA 4.621 4.621 4.183 0.438 RESID 18 (I): C 174.306 174.306 175.569 -1.263 RESID 18 (I): CA 60.500 60.500 61.290 -0.790 RESID 18 (I): CB 39.147 39.147 39.299 -0.152 RESID 18 (I): H 8.672 8.672 8.355 0.317 RESID 19 (N): N 127.575 127.575 124.705 2.870 RESID 19 (N): HA 5.062 5.062 4.779 0.283 RESID 19 (N): C 174.730 174.730 174.784 -0.054 RESID 19 (N): CA 51.729 51.729 52.251 -0.522 RESID 19 (N): CB 39.496 39.496 40.074 -0.578 RESID 19 (N): H 9.350 9.350 8.777 0.573 RESID 20 (E): N 121.547 121.547 123.557 -2.010 RESID 20 (E): HA 4.677 4.677 4.177 0.500 RESID 20 (E): C 176.091 176.091 176.071 0.020 RESID 20 (E): CA 55.802 55.802 57.552 -1.750 RESID 20 (E): CB 30.672 30.672 29.746 0.926 RESID 20 (E): H 9.037 9.037 8.277 0.760 RESID 21 (D): N 121.086 121.086 118.114 2.972 RESID 21 (D): HA 4.629 4.629 4.607 0.022 RESID 21 (D): C 175.651 175.651 176.372 -0.721 RESID 21 (D): CA 55.499 55.499 55.268 0.231 RESID 21 (D): CB 40.550 40.550 40.715 -0.165 RESID 21 (D): H 8.706 8.706 8.383 0.323 RESID 22 (V): N 113.108 113.108 117.268 -4.160 RESID 22 (V): HA 4.316 4.316 4.245 0.071 RESID 22 (V): C 173.407 173.407 175.009 -1.602 RESID 22 (V): CA 59.153 59.153 60.149 -0.996 RESID 22 (V): CB 34.029 34.029 33.425 0.604 RESID 22 (V): H 6.819 6.819 7.290 -0.471 RESID 23 (S): N 115.009 115.009 113.720 1.289 RESID 23 (S): HA 4.735 4.735 4.629 0.106 RESID 23 (S): CA 53.848 53.848 57.206 -3.358 RESID 23 (S): CB 64.810 64.810 63.270 1.540 RESID 23 (S): H 8.032 8.032 7.996 0.036 RESID 24 (P): HA 4.784 4.784 4.400 0.384 RESID 24 (P): C 174.825 174.825 176.029 -1.204 RESID 24 (P): CA 62.848 62.848 62.633 0.214 RESID 24 (P): CB 34.801 34.801 32.446 2.355 RESID 25 (A): N 120.477 120.477 121.758 -1.281 RESID 25 (A): HA 4.515 4.515 4.337 0.178 RESID 25 (A): C 175.878 175.878 176.597 -0.719 RESID 25 (A): CA 52.608 52.608 52.170 0.438 RESID 25 (A): CB 20.454 20.454 20.056 0.398 RESID 25 (A): H 8.013 8.013 8.194 -0.181 RESID 26 (E): N 115.417 115.417 114.564 0.853 RESID 26 (E): HA 5.071 5.071 5.205 -0.134 RESID 26 (E): C 174.599 174.599 174.968 -0.369 RESID 26 (E): CA 53.987 53.987 55.654 -1.667 RESID 26 (E): CB 34.265 34.265 32.556 1.709 RESID 26 (E): H 7.821 7.821 7.952 -0.131 RESID 27 (L): N 124.622 124.622 121.226 3.396 RESID 27 (L): HA 5.038 5.038 5.380 -0.342 RESID 27 (L): C 174.704 174.704 175.689 -0.985 RESID 27 (L): CA 53.757 53.757 53.184 0.573 RESID 27 (L): CB 45.646 45.646 44.842 0.804 RESID 27 (L): H 8.863 8.863 9.116 -0.253 RESID 28 (T): N 121.755 121.755 118.137 3.618 RESID 28 (T): HA 5.152 5.152 5.064 0.088 RESID 28 (T): C 172.573 172.573 173.315 -0.742 RESID 28 (T): CA 61.452 61.452 61.990 -0.538 RESID 28 (T): CB 71.480 71.480 69.784 1.696 RESID 28 (T): H 9.276 9.276 8.920 0.356 RESID 29 (W): N 128.764 128.764 130.896 -2.132 RESID 29 (W): HA 5.448 5.448 5.036 0.412 RESID 29 (W): C 173.881 173.881 174.262 -0.381 RESID 29 (W): CA 55.790 55.790 56.201 -0.411 RESID 29 (W): CB 32.330 32.330 31.145 1.185 RESID 29 (W): H 9.383 9.383 9.578 -0.195 RESID 30 (R): N 126.417 126.417 129.791 -3.374 RESID 30 (R): HA 4.807 4.807 4.643 0.164 RESID 30 (R): C 174.712 174.712 175.655 -0.943 RESID 30 (R): CA 53.468 53.468 53.795 -0.327 RESID 30 (R): CB 33.818 33.818 33.769 0.049 RESID 30 (R): H 7.579 7.579 9.175 -1.596 RESID 31 (S): N 118.415 118.415 121.949 -3.534 RESID 31 (S): HA 4.480 4.480 3.723 0.757 RESID 31 (S): C 176.360 176.360 175.020 1.340 RESID 31 (S): CA 58.070 58.070 60.370 -2.300 RESID 31 (S): CB 64.272 64.272 63.614 0.658 RESID 31 (S): H 8.078 8.078 8.648 -0.570 RESID 32 (T): N 119.175 119.175 117.617 1.558 RESID 32 (T): HA 3.847 3.847 4.073 -0.226 RESID 32 (T): C 175.602 175.602 175.378 0.224 RESID 32 (T): CA 66.265 66.265 65.303 0.962 RESID 32 (T): CB 68.557 68.557 69.019 -0.462 RESID 32 (T): H 8.520 8.520 8.329 0.191 RESID 33 (D): N 117.286 117.286 120.127 -2.841 RESID 33 (D): HA 4.617 4.617 4.623 -0.006 RESID 33 (D): C 177.056 177.056 176.731 0.325 RESID 33 (D): CA 54.225 54.225 54.876 -0.651 RESID 33 (D): CB 40.878 40.878 40.781 0.097 RESID 33 (D): H 8.223 8.223 8.294 -0.071 RESID 34 (G): N 109.197 109.197 107.648 1.549 RESID 34 (G): C 173.762 173.762 174.058 -0.296 RESID 34 (G): CA 45.399 45.399 45.082 0.317 RESID 34 (G): H 7.914 7.914 8.033 -0.119 RESID 35 (D): N 118.081 118.081 119.545 -1.464 RESID 35 (D): HA 4.519 4.519 4.676 -0.158 RESID 35 (D): C 175.366 175.366 176.991 -1.625 RESID 35 (D): CA 54.860 54.860 56.025 -1.165 RESID 35 (D): CB 40.973 40.973 41.081 -0.108 RESID 35 (D): H 8.238 8.238 8.619 -0.381 RESID 36 (K): N 120.362 120.362 115.631 4.731 RESID 36 (K): HA 4.834 4.834 4.418 0.416 RESID 36 (K): C 174.568 174.568 173.776 0.792 RESID 36 (K): CA 55.536 55.536 55.486 0.050 RESID 36 (K): CB 35.779 35.779 35.076 0.703 RESID 36 (K): H 7.749 7.749 7.713 0.036 RESID 37 (V): N 121.758 121.758 119.403 2.355 RESID 37 (V): HA 5.271 5.271 5.183 0.088 RESID 37 (V): C 175.209 175.209 174.247 0.962 RESID 37 (V): CA 60.263 60.263 60.685 -0.422 RESID 37 (V): CB 35.983 35.983 35.459 0.524 RESID 37 (V): H 8.526 8.526 8.421 0.105 RESID 38 (H): N 126.087 126.087 126.341 -0.254 RESID 38 (H): HA 5.021 5.021 4.975 0.046 RESID 38 (H): C 173.116 173.116 174.386 -1.270 RESID 38 (H): CA 55.808 55.808 54.694 1.114 RESID 38 (H): CB 32.983 32.983 32.364 0.619 RESID 38 (H): H 9.633 9.633 9.580 0.053 RESID 39 (T): N 124.455 124.455 120.611 3.844 RESID 39 (T): HA 5.155 5.155 5.159 -0.004 RESID 39 (T): C 173.102 173.102 173.541 -0.439 RESID 39 (T): CA 61.637 61.637 61.964 -0.327 RESID 39 (T): CB 70.716 70.716 69.937 0.779 RESID 39 (T): H 8.415 8.415 8.617 -0.202 RESID 40 (V): N 126.066 126.066 124.514 1.552 RESID 40 (V): HA 3.953 3.953 4.214 -0.261 RESID 40 (V): C 174.693 174.693 173.859 0.834 RESID 40 (V): CA 60.348 60.348 60.571 -0.223 RESID 40 (V): CB 34.274 34.274 36.574 -2.300 RESID 40 (V): H 9.387 9.387 9.283 0.104 RESID 41 (V): N 129.775 129.775 128.443 1.332 RESID 41 (V): HA 3.988 3.988 4.558 -0.570 RESID 41 (V): C 179.424 179.424 176.602 2.822 RESID 41 (V): CA 63.744 63.744 59.560 4.184 RESID 41 (V): CB 30.951 30.951 30.585 0.366 RESID 41 (V): H 9.021 9.021 8.724 0.297 RESID 42 (L): N 129.645 129.645 128.392 1.253 RESID 42 (L): HA 3.973 3.973 4.064 -0.091 RESID 42 (L): C 176.259 176.259 177.994 -1.735 RESID 42 (L): CA 58.643 58.643 57.723 0.920 RESID 42 (L): CB 40.828 40.828 41.214 -0.386 RESID 42 (L): H 9.147 9.147 8.650 0.497 RESID 43 (S): N 110.158 110.158 111.949 -1.791 RESID 43 (S): HA 4.310 4.310 4.246 0.064 RESID 43 (S): C 175.263 175.263 175.866 -0.603 RESID 43 (S): CA 59.620 59.620 60.343 -0.723 RESID 43 (S): CB 61.543 61.543 63.467 -1.924 RESID 43 (S): H 7.006 7.006 8.121 -1.115 RESID 44 (T): N 110.206 110.206 113.602 -3.396 RESID 44 (T): HA 4.504 4.504 4.191 0.313 RESID 44 (T): C 173.489 173.489 176.034 -2.545 RESID 44 (T): CA 62.024 62.024 64.017 -1.993 RESID 44 (T): CB 69.805 69.805 68.918 0.887 RESID 44 (T): H 7.571 7.571 7.654 -0.083 RESID 45 (I): N 120.322 120.322 122.955 -2.633 RESID 45 (I): HA 4.267 4.267 4.170 0.097 RESID 45 (I): C 174.103 174.103 176.212 -2.109 RESID 45 (I): CA 57.970 57.970 61.571 -3.601 RESID 45 (I): CB 36.560 36.560 36.293 0.267 RESID 45 (I): H 6.975 6.975 7.986 -1.011 RESID 46 (D): N 126.492 126.492 128.134 -1.642 RESID 46 (D): HA 4.711 4.711 4.392 0.319 RESID 46 (D): C 175.431 175.431 175.482 -0.051 RESID 46 (D): CA 54.833 54.833 57.063 -2.230 RESID 46 (D): CB 44.535 44.535 41.831 2.704 RESID 46 (D): H 9.262 9.262 8.899 0.363 RESID 47 (K): N 112.726 112.726 112.705 0.021 RESID 47 (K): HA 4.707 4.707 4.475 0.232 RESID 47 (K): C 172.673 172.673 173.999 -1.326 RESID 47 (K): CA 54.821 54.821 55.523 -0.702 RESID 47 (K): CB 36.609 36.609 34.345 2.264 RESID 47 (K): H 7.572 7.572 7.368 0.204 RESID 48 (L): N 124.840 124.840 122.966 1.874 RESID 48 (L): HA 5.051 5.051 4.975 0.076 RESID 48 (L): C 173.965 173.965 175.690 -1.725 RESID 48 (L): CA 53.020 53.020 54.247 -1.227 RESID 48 (L): CB 45.564 45.564 43.145 2.419 RESID 48 (L): H 9.013 9.013 8.432 0.581 RESID 49 (Q): N 121.648 121.648 126.485 -4.837 RESID 49 (Q): HA 5.518 5.518 4.730 0.788 RESID 49 (Q): C 174.700 174.700 173.859 0.841 RESID 49 (Q): CA 53.599 53.599 54.339 -0.740 RESID 49 (Q): CB 34.026 34.026 33.101 0.925 RESID 49 (Q): H 9.260 9.260 9.378 -0.118 RESID 50 (A): N 122.020 122.020 124.851 -2.831 RESID 50 (A): HA 5.747 5.747 5.224 0.523 RESID 50 (A): C 177.167 177.167 176.059 1.108 RESID 50 (A): CA 50.592 50.592 51.103 -0.511 RESID 50 (A): CB 24.363 24.363 22.243 2.120 RESID 50 (A): H 9.286 9.286 8.400 0.886 RESID 51 (T): N 114.222 114.222 115.777 -1.555 RESID 51 (T): HA 4.735 4.735 4.333 0.402 RESID 51 (T): CA 59.228 59.228 61.264 -2.035 RESID 51 (T): CB 67.954 67.954 68.566 -0.612 RESID 51 (T): H 8.340 8.340 8.705 -0.365 RESID 52 (P): HA 4.570 4.570 4.460 0.110 RESID 52 (P): C 178.621 178.621 177.300 1.321 RESID 52 (P): CA 62.428 62.428 62.256 0.172 RESID 52 (P): CB 32.719 32.719 32.180 0.539 RESID 53 (A): N 126.566 126.566 121.940 4.626 RESID 53 (A): HA 4.055 4.055 4.121 -0.066 RESID 53 (A): C 177.578 177.578 178.336 -0.758 RESID 53 (A): CA 54.820 54.820 54.208 0.612 RESID 53 (A): CB 17.857 17.857 18.616 -0.758 RESID 53 (A): H 9.109 9.109 8.319 0.790 RESID 54 (S): N 107.184 107.184 112.868 -5.684 RESID 54 (S): HA 4.235 4.235 4.491 -0.256 RESID 54 (S): C 174.838 174.838 173.774 1.064 RESID 54 (S): CA 58.116 58.116 58.153 -0.037 RESID 54 (S): CB 63.021 63.021 63.121 -0.100 RESID 54 (S): H 7.595 7.595 7.985 -0.390 RESID 55 (S): N 117.098 117.098 117.266 -0.168 RESID 55 (S): HA 4.484 4.484 4.544 -0.060 RESID 55 (S): C 174.833 174.833 175.149 -0.316 RESID 55 (S): CA 57.510 57.510 58.111 -0.601 RESID 55 (S): CB 64.121 64.121 63.928 0.193 RESID 55 (S): H 7.613 7.613 7.781 -0.168 RESID 56 (E): N 125.258 125.258 124.377 0.881 RESID 56 (E): HA 4.129 4.129 4.059 0.070 RESID 56 (E): C 177.852 177.852 175.912 1.940 RESID 56 (E): CA 57.612 57.612 58.749 -1.137 RESID 56 (E): CB 29.424 29.424 29.853 -0.429 RESID 56 (E): H 8.849 8.849 8.918 -0.069 RESID 57 (K): N 119.058 119.058 114.345 4.713 RESID 57 (K): HA 4.299 4.299 4.816 -0.517 RESID 57 (K): C 175.699 175.699 175.023 0.676 RESID 57 (K): CA 55.645 55.645 54.143 1.502 RESID 57 (K): CB 33.270 33.270 34.933 -1.663 RESID 57 (K): H 8.060 8.060 7.339 0.721 RESID 58 (M): N 123.967 123.967 119.609 4.358 RESID 58 (M): HA 4.345 4.345 4.925 -0.580 RESID 58 (M): C 174.213 174.213 175.505 -1.292 RESID 58 (M): CA 55.170 55.170 54.932 0.238 RESID 58 (M): CB 35.330 35.330 34.400 0.930 RESID 58 (M): H 8.828 8.828 8.773 0.055 RESID 59 (M): N 120.929 120.929 120.999 -0.070 RESID 59 (M): HA 5.905 5.905 5.346 0.559 RESID 59 (M): C 174.521 174.521 174.007 0.514 RESID 59 (M): CA 55.038 55.038 55.454 -0.416 RESID 59 (M): CB 39.549 39.549 37.557 1.992 RESID 59 (M): H 8.528 8.528 9.468 -0.940 RESID 60 (L): N 117.623 117.623 122.024 -4.401 RESID 60 (L): HA 5.665 5.665 5.104 0.561 RESID 60 (L): C 175.763 175.763 175.205 0.558 RESID 60 (L): CA 53.185 53.185 53.775 -0.590 RESID 60 (L): CB 47.561 47.561 45.126 2.435 RESID 60 (L): H 9.052 9.052 9.567 -0.515 RESID 61 (R): N 120.407 120.407 121.644 -1.237 RESID 61 (R): HA 5.471 5.471 5.719 -0.248 RESID 61 (R): C 173.286 173.286 173.966 -0.680 RESID 61 (R): CA 54.931 54.931 54.384 0.547 RESID 61 (R): CB 35.335 35.335 35.535 -0.200 RESID 61 (R): H 9.180 9.180 9.518 -0.338 RESID 62 (L): N 126.471 126.471 125.361 1.110 RESID 62 (L): HA 5.198 5.198 5.244 -0.046 RESID 62 (L): C 175.447 175.447 176.137 -0.690 RESID 62 (L): CA 54.408 54.408 54.336 0.072 RESID 62 (L): CB 43.433 43.433 44.902 -1.469 RESID 62 (L): H 9.203 9.203 9.112 0.091 RESID 63 (I): N 123.282 123.282 123.510 -0.228 RESID 63 (I): HA 4.697 4.697 4.218 0.479 RESID 63 (I): C 176.525 176.525 176.269 0.256 RESID 63 (I): CA 59.676 59.676 60.047 -0.371 RESID 63 (I): CB 38.705 38.705 38.485 0.220 RESID 63 (I): H 8.983 8.983 8.787 0.196 RESID 64 (G): N 115.647 115.647 109.880 5.767 RESID 64 (G): C 172.300 172.300 172.896 -0.596 RESID 64 (G): CA 45.662 45.662 43.600 2.062 RESID 64 (G): H 9.372 9.372 8.302 1.070 RESID 65 (K): N 119.107 119.107 122.275 -3.168 RESID 65 (K): HA 4.306 4.306 4.337 -0.031 RESID 65 (K): C 177.404 177.404 176.155 1.249 RESID 65 (K): CA 56.501 56.501 56.571 -0.070 RESID 65 (K): CB 34.418 34.418 32.639 1.779 RESID 65 (K): H 8.289 8.289 8.031 0.258 RESID 66 (V): N 122.231 122.231 123.443 -1.212 RESID 66 (V): HA 4.079 4.079 4.171 -0.092 RESID 66 (V): C 175.253 175.253 175.505 -0.252 RESID 66 (V): CA 62.136 62.136 61.209 0.928 RESID 66 (V): CB 33.284 33.284 33.455 -0.171 RESID 66 (V): H 8.607 8.607 8.375 0.232 RESID 67 (D): N 125.538 125.538 124.542 0.996 RESID 67 (D): HA 4.699 4.699 4.780 -0.081 RESID 67 (D): C 176.601 176.601 176.303 0.298 RESID 67 (D): CA 53.058 53.058 53.196 -0.138 RESID 67 (D): CB 40.872 40.872 39.219 1.653 RESID 67 (D): H 8.457 8.457 8.723 -0.266 RESID 68 (E): N 124.433 124.433 121.323 3.110 RESID 68 (E): HA 4.124 4.124 3.985 0.139 RESID 68 (E): C 177.344 177.344 176.908 0.436 RESID 68 (E): CA 57.635 57.635 58.719 -1.085 RESID 68 (E): CB 29.680 29.680 29.358 0.322 RESID 68 (E): H 8.712 8.712 8.096 0.616 RESID 69 (S): N 115.596 115.596 113.206 2.390 RESID 69 (S): HA 4.328 4.328 4.326 0.002 RESID 69 (S): C 175.180 175.180 175.183 -0.003 RESID 69 (S): CA 60.146 60.146 60.313 -0.167 RESID 69 (S): CB 63.383 63.383 62.942 0.441 RESID 69 (S): H 8.467 8.467 8.228 0.239 RESID 70 (K): N 121.738 121.738 120.398 1.340 RESID 70 (K): HA 4.406 4.406 4.176 0.230 RESID 70 (K): C 176.165 176.165 176.500 -0.335 RESID 70 (K): CA 55.410 55.410 56.647 -1.236 RESID 70 (K): CB 32.500 32.500 32.886 -0.386 RESID 70 (K): H 7.675 7.675 7.814 -0.139 RESID 71 (K): N 121.087 121.087 117.008 4.079 RESID 71 (K): HA 4.408 4.408 3.989 0.419 RESID 71 (K): C 176.134 176.134 174.940 1.194 RESID 71 (K): CA 56.605 56.605 56.794 -0.189 RESID 71 (K): CB 33.283 33.283 31.194 2.090 RESID 71 (K): H 7.739 7.739 8.241 -0.502 RESID 72 (R): N 122.147 122.147 121.338 0.809 RESID 72 (R): HA 4.584 4.584 4.608 -0.024 RESID 72 (R): C 175.217 175.217 176.039 -0.822 RESID 72 (R): CA 55.041 55.041 54.271 0.770 RESID 72 (R): CB 32.354 32.354 31.306 1.048 RESID 72 (R): H 8.402 8.402 8.806 -0.404 RESID 73 (K): N 121.242 121.242 124.954 -3.712 RESID 73 (K): HA 4.899 4.899 4.193 0.706 RESID 73 (K): C 176.966 176.966 175.864 1.102 RESID 73 (K): CA 55.365 55.365 56.840 -1.475 RESID 73 (K): CB 34.631 34.631 33.043 1.588 RESID 73 (K): H 8.386 8.386 8.680 -0.294 RESID 74 (D): N 122.007 122.007 120.208 1.799 RESID 74 (D): HA 4.651 4.651 4.644 0.007 RESID 74 (D): C 177.401 177.401 177.116 0.285 RESID 74 (D): CA 52.840 52.840 56.209 -3.369 RESID 74 (D): CB 41.008 41.008 41.593 -0.585 RESID 74 (D): H 8.559 8.559 8.479 0.080 RESID 75 (N): N 116.263 116.263 115.313 0.950 RESID 75 (N): HA 4.535 4.535 4.684 -0.149 RESID 75 (N): C 175.944 175.944 174.950 0.994 RESID 75 (N): CA 54.877 54.877 53.202 1.675 RESID 75 (N): CB 38.110 38.110 39.111 -1.001 RESID 75 (N): H 8.414 8.414 8.062 0.352 RESID 76 (E): N 118.940 118.940 120.912 -1.972 RESID 76 (E): HA 4.393 4.393 4.527 -0.134 RESID 76 (E): C 176.512 176.512 176.184 0.328 RESID 76 (E): CA 56.166 56.166 55.637 0.529 RESID 76 (E): CB 30.010 30.010 30.001 0.009 RESID 76 (E): H 8.133 8.133 8.316 -0.183 RESID 77 (G): N 108.056 108.056 108.622 -0.566 RESID 77 (G): C 174.193 174.193 174.419 -0.226 RESID 77 (G): CA 45.287 45.287 45.641 -0.354 RESID 77 (G): H 8.083 8.083 8.097 -0.014 RESID 78 (N): N 119.896 119.896 118.267 1.629 RESID 78 (N): HA 4.742 4.742 4.701 0.041 RESID 78 (N): C 175.006 175.006 175.303 -0.297 RESID 78 (N): CA 52.827 52.827 52.846 -0.019 RESID 78 (N): CB 38.996 38.996 38.794 0.202 RESID 78 (N): H 8.537 8.537 8.247 0.290 RESID 79 (E): N 121.648 121.648 118.421 3.227 RESID 79 (E): HA 4.471 4.471 4.012 0.459 RESID 79 (E): C 176.268 176.268 174.920 1.348 RESID 79 (E): CA 56.610 56.610 56.999 -0.389 RESID 79 (E): CB 30.307 30.307 29.486 0.821 RESID 79 (E): H 8.674 8.674 8.006 0.668 RESID 80 (V): N 124.083 124.083 124.741 -0.658 RESID 80 (V): HA 4.248 4.248 4.340 -0.092 RESID 80 (V): C 175.537 175.537 174.674 0.863 RESID 80 (V): CA 61.465 61.465 60.799 0.666 RESID 80 (V): CB 33.553 33.553 33.946 -0.393 RESID 80 (V): H 8.554 8.554 8.718 -0.164 RESID 81 (V): N 126.640 126.640 127.570 -0.930 RESID 81 (V): HA 4.427 4.427 4.398 0.029 RESID 81 (V): CA 59.605 59.605 58.528 1.077 RESID 81 (V): CB 32.876 32.876 31.328 1.548 RESID 81 (V): H 8.390 8.390 8.573 -0.183 RESID 82 (P): HA 4.427 4.427 4.326 0.101 RESID 82 (P): C 176.034 176.034 176.407 -0.373 RESID 82 (P): CA 62.710 62.710 62.964 -0.254 RESID 82 (P): CB 32.352 32.352 32.083 0.269 RESID 83 (K): N 121.719 121.719 121.717 0.002 RESID 83 (K): HA 4.548 4.548 4.176 0.372 RESID 83 (K): CA 53.856 53.856 55.322 -1.466 RESID 83 (K): CB 32.330 32.330 31.762 0.568 RESID 83 (K): H 8.308 8.308 8.176 0.132 RESID 84 (P): HA 4.296 4.296 4.532 -0.236 RESID 84 (P): C 176.773 176.773 175.948 0.825 RESID 84 (P): CA 62.556 62.556 62.180 0.376 RESID 84 (P): CB 32.618 32.618 32.535 0.083 RESID 85 (Q): N 121.395 121.395 120.277 1.118 RESID 85 (Q): HA 4.141 4.141 4.322 -0.181 RESID 85 (Q): C 174.940 174.940 175.094 -0.154 RESID 85 (Q): CA 56.062 56.062 55.833 0.229 RESID 85 (Q): CB 29.730 29.730 29.414 0.316 RESID 85 (Q): H 8.464 8.464 8.537 -0.073 RESID 86 (R): N 121.035 121.035 123.067 -2.032 RESID 86 (R): HA 5.127 5.127 4.833 0.294 RESID 86 (R): C 175.052 175.052 175.693 -0.641 RESID 86 (R): CA 54.534 54.534 54.478 0.056 RESID 86 (R): CB 33.333 33.333 32.798 0.535 RESID 86 (R): H 8.248 8.248 8.436 -0.188 RESID 87 (H): N 120.780 120.780 121.931 -1.151 RESID 87 (H): HA 4.682 4.682 4.551 0.132 RESID 87 (H): C 173.558 173.558 173.565 -0.007 RESID 87 (H): CA 54.192 54.192 54.755 -0.563 RESID 87 (H): CB 33.054 33.054 30.392 2.662 RESID 87 (H): H 8.659 8.659 9.138 -0.479 RESID 88 (M): N 126.780 126.780 123.721 3.059 RESID 88 (M): HA 5.283 5.283 4.361 0.922 RESID 88 (M): C 173.297 173.297 173.517 -0.220 RESID 88 (M): CA 54.835 54.835 55.083 -0.248 RESID 88 (M): CB 35.794 35.794 34.364 1.430 RESID 88 (M): H 8.710 8.710 8.192 0.518 RESID 89 (F): N 122.543 122.543 123.657 -1.114 RESID 89 (F): HA 5.195 5.195 5.378 -0.183 RESID 89 (F): C 174.410 174.410 174.816 -0.406 RESID 89 (F): CA 56.379 56.379 56.172 0.207 RESID 89 (F): CB 44.189 44.189 41.691 2.498 RESID 89 (F): H 8.969 8.969 9.248 -0.279 RESID 90 (S): N 116.192 116.192 118.858 -2.666 RESID 90 (S): HA 5.696 5.696 4.841 0.855 RESID 90 (S): C 173.030 173.030 173.956 -0.926 RESID 90 (S): CA 56.771 56.771 57.577 -0.806 RESID 90 (S): CB 64.961 64.961 63.869 1.092 RESID 90 (S): H 8.657 8.657 8.519 0.138 RESID 91 (F): N 120.710 120.710 126.813 -6.103 RESID 91 (F): HA 4.887 4.887 4.699 0.188 RESID 91 (F): C 174.442 174.442 175.625 -1.183 RESID 91 (F): CA 57.425 57.425 58.301 -0.876 RESID 91 (F): CB 43.392 43.392 40.742 2.650 RESID 91 (F): H 9.001 9.001 8.632 0.369 RESID 92 (N): N 115.967 115.967 120.116 -4.149 RESID 92 (N): HA 5.107 5.107 4.823 0.284 RESID 92 (N): C 174.835 174.835 173.573 1.262 RESID 92 (N): CA 52.251 52.251 53.097 -0.846 RESID 92 (N): CB 39.889 39.889 39.159 0.730 RESID 92 (N): H 9.093 9.093 8.846 0.247 RESID 93 (N): N 118.401 118.401 116.114 2.287 RESID 93 (N): HA 4.922 4.922 4.818 0.104 RESID 93 (N): C 174.524 174.524 174.333 0.191 RESID 93 (N): CA 53.013 53.013 53.304 -0.291 RESID 93 (N): CB 41.761 41.761 40.017 1.744 RESID 93 (N): H 7.252 7.252 7.905 -0.653 RESID 94 (R): N 129.175 129.175 125.505 3.670 RESID 94 (R): HA 3.865 3.865 3.987 -0.122 RESID 94 (R): C 176.797 176.797 177.301 -0.504 RESID 94 (R): CA 59.483 59.483 59.372 0.111 RESID 94 (R): CB 30.129 30.129 30.000 0.129 RESID 94 (R): H 9.309 9.309 9.015 0.294 RESID 95 (T): N 115.594 115.594 113.185 2.409 RESID 95 (T): HA 4.021 4.021 4.040 -0.019 RESID 95 (T): C 176.735 176.735 176.331 0.404 RESID 95 (T): CA 66.430 66.430 65.805 0.625 RESID 95 (T): CB 68.357 68.357 68.651 -0.294 RESID 95 (T): H 7.973 7.973 8.160 -0.187 RESID 96 (V): N 121.833 121.833 121.950 -0.117 RESID 96 (V): HA 3.783 3.783 3.747 0.036 RESID 96 (V): C 177.561 177.561 178.041 -0.480 RESID 96 (V): CA 66.125 66.125 66.194 -0.069 RESID 96 (V): CB 32.201 32.201 31.478 0.723 RESID 96 (V): H 7.565 7.565 7.634 -0.069 RESID 97 (M): N 117.429 117.429 118.277 -0.848 RESID 97 (M): HA 4.551 4.551 3.368 1.183 RESID 97 (M): C 177.257 177.257 177.625 -0.368 RESID 97 (M): CA 59.753 59.753 58.447 1.306 RESID 97 (M): CB 32.515 32.515 31.401 1.114 RESID 97 (M): H 7.336 7.336 8.498 -1.162 RESID 98 (D): N 118.159 118.159 120.036 -1.877 RESID 98 (D): HA 4.315 4.315 4.340 -0.025 RESID 98 (D): C 178.771 178.771 178.734 0.037 RESID 98 (D): CA 57.604 57.604 57.084 0.520 RESID 98 (D): CB 39.664 39.664 40.177 -0.513 RESID 98 (D): H 8.712 8.712 8.465 0.247 RESID 99 (N): N 120.354 120.354 118.214 2.140 RESID 99 (N): HA 4.480 4.480 4.588 -0.108 RESID 99 (N): C 178.232 178.232 177.363 0.869 RESID 99 (N): CA 56.300 56.300 55.419 0.881 RESID 99 (N): CB 38.448 38.448 38.771 -0.323 RESID 99 (N): H 8.084 8.084 7.595 0.489 RESID 100 (I): N 120.990 120.990 121.983 -0.993 RESID 100 (I): HA 3.637 3.637 3.712 -0.075 RESID 100 (I): C 177.463 177.463 177.666 -0.203 RESID 100 (I): CA 62.773 62.773 64.977 -2.204 RESID 100 (I): CB 35.467 35.467 36.891 -1.424 RESID 100 (I): H 8.017 8.017 8.853 -0.836 RESID 101 (K): N 120.814 120.814 119.003 1.811 RESID 101 (K): HA 3.635 3.635 3.868 -0.233 RESID 101 (K): C 177.365 177.365 179.096 -1.731 RESID 101 (K): CA 60.636 60.636 59.743 0.893 RESID 101 (K): CB 32.991 32.991 32.006 0.985 RESID 101 (K): H 8.944 8.944 8.117 0.827 RESID 102 (M): N 116.514 116.514 116.362 0.152 RESID 102 (M): HA 4.209 4.209 4.512 -0.303 RESID 102 (M): C 178.925 178.925 178.582 0.343 RESID 102 (M): CA 58.720 58.720 58.507 0.213 RESID 102 (M): CB 32.299 32.299 32.797 -0.498 RESID 102 (M): H 8.123 8.123 7.435 0.688 RESID 103 (T): N 118.583 118.583 117.455 1.128 RESID 103 (T): HA 3.882 3.882 4.164 -0.282 RESID 103 (T): C 176.474 176.474 176.355 0.119 RESID 103 (T): CA 66.489 66.489 66.607 -0.118 RESID 103 (T): CB 67.864 67.864 68.757 -0.893 RESID 103 (T): H 7.768 7.768 8.201 -0.433 RESID 104 (L): N 119.575 119.575 121.917 -2.342 RESID 104 (L): HA 3.882 3.882 3.955 -0.073 RESID 104 (L): C 177.935 177.935 178.464 -0.529 RESID 104 (L): CA 57.976 57.976 58.800 -0.824 RESID 104 (L): CB 42.322 42.322 41.508 0.814 RESID 104 (L): H 8.537 8.537 8.792 -0.255 RESID 105 (Q): N 119.463 119.463 116.892 2.571 RESID 105 (Q): HA 3.709 3.709 3.831 -0.122 RESID 105 (Q): C 178.507 178.507 178.458 0.049 RESID 105 (Q): CA 59.740 59.740 58.687 1.053 RESID 105 (Q): CB 28.639 28.639 27.783 0.856 RESID 105 (Q): H 8.736 8.736 7.799 0.937 RESID 106 (Q): N 118.984 118.984 118.425 0.559 RESID 106 (Q): HA 3.976 3.976 4.066 -0.090 RESID 106 (Q): C 178.454 178.454 177.670 0.784 RESID 106 (Q): CA 59.018 59.018 58.654 0.364 RESID 106 (Q): CB 28.452 28.452 28.664 -0.212 RESID 106 (Q): H 7.689 7.689 7.646 0.043 RESID 107 (I): N 119.928 119.928 117.430 2.498 RESID 107 (I): HA 3.463 3.463 3.978 -0.515 RESID 107 (I): C 177.492 177.492 177.950 -0.458 RESID 107 (I): CA 65.442 65.442 63.480 1.962 RESID 107 (I): CB 39.495 39.495 38.663 0.832 RESID 107 (I): H 7.910 7.910 7.320 0.590 RESID 108 (I): N 117.958 117.958 121.673 -3.715 RESID 108 (I): HA 3.759 3.759 1.425 2.334 RESID 108 (I): C 178.625 178.625 177.774 0.851 RESID 108 (I): CA 65.579 65.579 64.917 0.662 RESID 108 (I): CB 38.252 38.252 36.487 1.765 RESID 108 (I): H 8.767 8.767 8.366 0.401 RESID 109 (S): N 113.450 113.450 115.121 -1.671 RESID 109 (S): HA 4.271 4.271 3.955 0.316 RESID 109 (S): C 175.966 175.966 176.614 -0.648 RESID 109 (S): CA 62.205 62.205 61.430 0.775 RESID 109 (S): CB 63.094 63.094 62.511 0.583 RESID 109 (S): H 7.797 7.797 8.339 -0.542 RESID 110 (R): N 120.739 120.739 120.830 -0.091 RESID 110 (R): HA 4.119 4.119 4.163 -0.044 RESID 110 (R): C 179.056 179.056 179.220 -0.164 RESID 110 (R): CA 58.820 58.820 58.812 0.008 RESID 110 (R): CB 29.799 29.799 30.209 -0.410 RESID 110 (R): H 7.450 7.450 8.189 -0.739 RESID 111 (Y): N 117.972 117.972 119.274 -1.302 RESID 111 (Y): HA 4.706 4.706 4.317 0.389 RESID 111 (Y): C 177.853 177.853 177.887 -0.034 RESID 111 (Y): CA 58.613 58.613 58.192 0.421 RESID 111 (Y): CB 37.308 37.308 37.400 -0.092 RESID 111 (Y): H 7.558 7.558 8.457 -0.899 RESID 112 (K): N 120.615 120.615 118.038 2.577 RESID 112 (K): HA 4.381 4.381 4.173 0.208 RESID 112 (K): C 177.893 177.893 178.003 -0.110 RESID 112 (K): CA 57.589 57.589 57.739 -0.150 RESID 112 (K): CB 32.603 32.603 32.055 0.548 RESID 112 (K): H 8.080 8.080 7.539 0.541 RESID 113 (D): N 120.325 120.325 119.883 0.442 RESID 113 (D): HA 4.644 4.644 4.471 0.173 RESID 113 (D): C 176.950 176.950 177.070 -0.120 RESID 113 (D): CA 55.263 55.263 56.048 -0.785 RESID 113 (D): CB 40.891 40.891 41.195 -0.304 RESID 113 (D): H 8.191 8.191 8.269 -0.078 RESID 114 (A): N 122.906 122.906 120.991 1.915 RESID 114 (A): HA 4.348 4.348 4.347 0.001 RESID 114 (A): C 178.055 178.055 178.036 0.019 RESID 114 (A): CA 53.174 53.174 52.082 1.092 RESID 114 (A): CB 19.100 19.100 19.659 -0.559 RESID 114 (A): H 7.900 7.900 7.667 0.233 N HA C CA CB H RESID 3 (H): 1.985 0.014 -0.068 -0.207 -1.122 0.392 RESID 4 (S): -0.226 0.597 0.698 -0.681 -0.585 0.364 RESID 5 (G): 0.869 ----- -0.910 -0.247 ----- -0.412 RESID 6 (A): 1.681 0.451 1.047 1.068 -0.762 0.260 RESID 7 (A): -2.618 0.184 1.008 0.997 1.518 0.579 RESID 8 (I): 5.828 -0.252 0.346 1.594 1.450 0.961 RESID 9 (F): 0.971 -0.101 -0.669 0.957 -0.364 -0.259 RESID 10 (E): -0.956 -0.559 -0.295 -0.312 -1.412 0.039 RESID 11 (K): -5.519 -0.491 0.114 0.733 -1.449 -0.429 RESID 12 (V): 2.732 0.111 -0.373 0.173 0.093 0.589 RESID 13 (S): 1.174 -0.433 1.401 1.688 -0.450 0.117 RESID 14 (G): -0.786 ----- 0.045 2.171 ----- -0.482 RESID 15 (I): 3.014 0.361 1.673 0.503 0.604 0.008 RESID 16 (I): 1.420 0.432 -0.945 0.088 1.048 0.415 RESID 17 (A): -2.053 0.195 0.135 0.411 0.606 0.790 RESID 18 (I): -2.335 0.438 -1.263 -0.790 -0.152 0.317 RESID 19 (N): 2.870 0.283 -0.054 -0.522 -0.578 0.573 RESID 20 (E): -2.010 0.500 0.020 -1.750 0.926 0.760 RESID 21 (D): 2.972 0.022 -0.721 0.231 -0.165 0.323 RESID 22 (V): -4.160 0.071 -1.602 -0.996 0.604 -0.471 RESID 23 (S): 1.289 0.106 ----- -3.358 1.540 0.036 RESID 24 (P): ----- 0.384 -1.204 0.214 2.355 ----- RESID 25 (A): -1.281 0.178 -0.719 0.438 0.398 -0.181 RESID 26 (E): 0.853 -0.134 -0.369 -1.667 1.709 -0.131 RESID 27 (L): 3.396 -0.342 -0.985 0.573 0.804 -0.253 RESID 28 (T): 3.618 0.088 -0.742 -0.538 1.696 0.356 RESID 29 (W): -2.132 0.412 -0.381 -0.411 1.185 -0.195 RESID 30 (R): -3.374 0.164 -0.943 -0.327 0.049 -1.596 RESID 31 (S): -3.534 0.757 1.340 -2.300 0.658 -0.570 RESID 32 (T): 1.558 -0.226 0.224 0.962 -0.462 0.191 RESID 33 (D): -2.841 -0.006 0.325 -0.651 0.097 -0.071 RESID 34 (G): 1.549 ----- -0.296 0.317 ----- -0.119 RESID 35 (D): -1.464 -0.158 -1.625 -1.165 -0.108 -0.381 RESID 36 (K): 4.731 0.416 0.792 0.050 0.703 0.036 RESID 37 (V): 2.355 0.088 0.962 -0.422 0.524 0.105 RESID 38 (H): -0.254 0.046 -1.270 1.114 0.619 0.053 RESID 39 (T): 3.844 -0.004 -0.439 -0.327 0.779 -0.202 RESID 40 (V): 1.552 -0.261 0.834 -0.223 -2.300 0.104 RESID 41 (V): 1.332 -0.570 2.822 4.184 0.366 0.297 RESID 42 (L): 1.253 -0.091 -1.735 0.920 -0.386 0.497 RESID 43 (S): -1.791 0.064 -0.603 -0.723 -1.924 -1.115 RESID 44 (T): -3.396 0.313 -2.545 -1.993 0.887 -0.083 RESID 45 (I): -2.633 0.097 -2.109 -3.601 0.267 -1.011 RESID 46 (D): -1.642 0.319 -0.051 -2.230 2.704 0.363 RESID 47 (K): 0.021 0.232 -1.326 -0.702 2.264 0.204 RESID 48 (L): 1.874 0.076 -1.725 -1.227 2.419 0.581 RESID 49 (Q): -4.837 0.788 0.841 -0.740 0.925 -0.118 RESID 50 (A): -2.831 0.523 1.108 -0.511 2.120 0.886 RESID 51 (T): -1.555 0.402 ----- -2.035 -0.612 -0.365 RESID 52 (P): ----- 0.110 1.321 0.172 0.539 ----- RESID 53 (A): 4.626 -0.066 -0.758 0.612 -0.758 0.790 RESID 54 (S): -5.684 -0.256 1.064 -0.037 -0.100 -0.390 RESID 55 (S): -0.168 -0.060 -0.316 -0.601 0.193 -0.168 RESID 56 (E): 0.881 0.070 1.940 -1.137 -0.429 -0.069 RESID 57 (K): 4.713 -0.517 0.676 1.502 -1.663 0.721 RESID 58 (M): 4.358 -0.580 -1.292 0.238 0.930 0.055 RESID 59 (M): -0.070 0.559 0.514 -0.416 1.992 -0.940 RESID 60 (L): -4.401 0.561 0.558 -0.590 2.435 -0.515 RESID 61 (R): -1.237 -0.248 -0.680 0.547 -0.200 -0.338 RESID 62 (L): 1.110 -0.046 -0.690 0.072 -1.469 0.091 RESID 63 (I): -0.228 0.479 0.256 -0.371 0.220 0.196 RESID 64 (G): 5.767 ----- -0.596 2.062 ----- 1.070 RESID 65 (K): -3.168 -0.031 1.249 -0.070 1.779 0.258 RESID 66 (V): -1.212 -0.092 -0.252 0.928 -0.171 0.232 RESID 67 (D): 0.996 -0.081 0.298 -0.138 1.653 -0.266 RESID 68 (E): 3.110 0.139 0.436 -1.085 0.322 0.616 RESID 69 (S): 2.390 0.002 -0.003 -0.167 0.441 0.239 RESID 70 (K): 1.340 0.230 -0.335 -1.236 -0.386 -0.139 RESID 71 (K): 4.079 0.419 1.194 -0.189 2.090 -0.502 RESID 72 (R): 0.809 -0.024 -0.822 0.770 1.048 -0.404 RESID 73 (K): -3.712 0.706 1.102 -1.475 1.588 -0.294 RESID 74 (D): 1.799 0.007 0.285 -3.369 -0.585 0.080 RESID 75 (N): 0.950 -0.149 0.994 1.675 -1.001 0.352 RESID 76 (E): -1.972 -0.134 0.328 0.529 0.009 -0.183 RESID 77 (G): -0.566 ----- -0.226 -0.354 ----- -0.014 RESID 78 (N): 1.629 0.041 -0.297 -0.019 0.202 0.290 RESID 79 (E): 3.227 0.459 1.348 -0.389 0.821 0.668 RESID 80 (V): -0.658 -0.092 0.863 0.666 -0.393 -0.164 RESID 81 (V): -0.930 0.029 ----- 1.077 1.548 -0.183 RESID 82 (P): ----- 0.101 -0.373 -0.254 0.269 ----- RESID 83 (K): 0.002 0.372 ----- -1.466 0.568 0.132 RESID 84 (P): ----- -0.236 0.825 0.376 0.083 ----- RESID 85 (Q): 1.118 -0.181 -0.154 0.229 0.316 -0.073 RESID 86 (R): -2.032 0.294 -0.641 0.056 0.535 -0.188 RESID 87 (H): -1.151 0.132 -0.007 -0.563 2.662 -0.479 RESID 88 (M): 3.059 0.922 -0.220 -0.248 1.430 0.518 RESID 89 (F): -1.114 -0.183 -0.406 0.207 2.498 -0.279 RESID 90 (S): -2.666 0.855 -0.926 -0.806 1.092 0.138 RESID 91 (F): -6.103 0.188 -1.183 -0.876 2.650 0.369 RESID 92 (N): -4.149 0.284 1.262 -0.846 0.730 0.247 RESID 93 (N): 2.287 0.104 0.191 -0.291 1.744 -0.653 RESID 94 (R): 3.670 -0.122 -0.504 0.111 0.129 0.294 RESID 95 (T): 2.409 -0.019 0.404 0.625 -0.294 -0.187 RESID 96 (V): -0.117 0.036 -0.480 -0.069 0.723 -0.069 RESID 97 (M): -0.848 1.183 -0.368 1.306 1.114 -1.162 RESID 98 (D): -1.877 -0.025 0.037 0.520 -0.513 0.247 RESID 99 (N): 2.140 -0.108 0.869 0.881 -0.323 0.489 RESID 100 (I): -0.993 -0.075 -0.203 -2.204 -1.424 -0.836 RESID 101 (K): 1.811 -0.233 -1.731 0.893 0.985 0.827 RESID 102 (M): 0.152 -0.303 0.343 0.213 -0.498 0.688 RESID 103 (T): 1.128 -0.282 0.119 -0.118 -0.893 -0.433 RESID 104 (L): -2.342 -0.073 -0.529 -0.824 0.814 -0.255 RESID 105 (Q): 2.571 -0.122 0.049 1.053 0.856 0.937 RESID 106 (Q): 0.559 -0.090 0.784 0.364 -0.212 0.043 RESID 107 (I): 2.498 -0.515 -0.458 1.962 0.832 0.590 RESID 108 (I): -3.715 2.334 0.851 0.662 1.765 0.401 RESID 109 (S): -1.671 0.316 -0.648 0.775 0.583 -0.542 RESID 110 (R): -0.091 -0.044 -0.164 0.008 -0.410 -0.739 RESID 111 (Y): -1.302 0.389 -0.034 0.421 -0.092 -0.899 RESID 112 (K): 2.577 0.208 -0.110 -0.150 0.548 0.541 RESID 113 (D): 0.442 0.173 -0.120 -0.785 -0.304 -0.078 RESID 114 (A): 1.915 0.001 0.019 1.092 -0.559 0.233 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 109 Average Difference: -0.133 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 118 Average Difference: -0.105 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 109 Average Difference: 0.043 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 113 Average Difference: 0.088 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 108 Average Difference: -0.443 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 109 Average Difference: -0.022 +/- 0.496 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 115.855 -2.800 RESID 2 (S): HA 4.418 4.418 4.473 -0.055 RESID 2 (S): C 174.994 174.994 174.768 0.226 RESID 2 (S): CA 58.540 58.540 58.951 -0.411 RESID 2 (S): CB 63.748 63.748 64.077 -0.329 RESID 2 (S): H 8.061 8.061 8.179 -0.118 RESID 3 (H): N 119.062 119.062 120.518 -1.456 RESID 3 (H): HA 4.735 4.735 4.699 0.036 RESID 3 (H): C 173.417 173.417 174.040 -0.623 RESID 3 (H): CA 55.304 55.304 55.938 -0.634 RESID 3 (H): CB 29.547 29.547 29.348 0.199 RESID 3 (H): H 8.410 8.410 8.135 0.275 RESID 4 (S): N 113.520 113.520 113.690 -0.170 RESID 4 (S): HA 5.516 5.516 4.954 0.562 RESID 4 (S): C 173.602 173.602 172.924 0.678 RESID 4 (S): CA 57.005 57.005 57.455 -0.450 RESID 4 (S): CB 65.989 65.989 66.104 -0.115 RESID 4 (S): H 7.817 7.817 7.619 0.198 RESID 5 (G): N 106.959 106.959 107.563 -0.604 RESID 5 (G): C 171.058 171.058 172.142 -1.084 RESID 5 (G): CA 45.471 45.471 45.678 -0.207 RESID 5 (G): H 8.356 8.356 8.964 -0.608 RESID 6 (A): N 125.264 125.264 124.165 1.099 RESID 6 (A): HA 4.961 4.961 4.489 0.472 RESID 6 (A): C 176.831 176.831 175.753 1.078 RESID 6 (A): CA 52.745 52.745 51.820 0.925 RESID 6 (A): CB 19.380 19.380 20.036 -0.656 RESID 6 (A): H 8.641 8.641 8.560 0.081 RESID 7 (A): N 119.937 119.937 122.816 -2.879 RESID 7 (A): HA 4.655 4.655 4.445 0.210 RESID 7 (A): C 176.683 176.683 175.427 1.256 RESID 7 (A): CA 51.745 51.745 50.603 1.142 RESID 7 (A): CB 24.037 24.037 21.666 2.371 RESID 7 (A): H 8.370 8.370 7.717 0.653 RESID 8 (I): N 125.430 125.430 119.411 6.019 RESID 8 (I): HA 4.995 4.995 5.264 -0.269 RESID 8 (I): C 175.310 175.310 175.021 0.289 RESID 8 (I): CA 59.952 59.952 58.391 1.561 RESID 8 (I): CB 39.687 39.687 38.171 1.516 RESID 8 (I): H 9.349 9.349 8.474 0.875 RESID 9 (F): N 128.906 128.906 128.230 0.676 RESID 9 (F): HA 4.292 4.292 4.691 -0.399 RESID 9 (F): C 173.925 173.925 175.115 -1.190 RESID 9 (F): CA 56.271 56.271 54.097 2.174 RESID 9 (F): CB 39.567 39.567 39.657 -0.090 RESID 9 (F): H 8.450 8.450 8.921 -0.471 RESID 10 (E): N 126.509 126.509 127.786 -1.277 RESID 10 (E): HA 3.204 3.204 3.902 -0.698 RESID 10 (E): C 175.157 175.157 175.210 -0.053 RESID 10 (E): CA 56.779 56.779 57.110 -0.331 RESID 10 (E): CB 26.449 26.449 28.220 -1.771 RESID 10 (E): H 8.749 8.749 9.341 -0.592 RESID 11 (K): N 105.729 105.729 114.087 -8.358 RESID 11 (K): HA 3.403 3.403 4.019 -0.616 RESID 11 (K): C 175.543 175.543 175.415 0.128 RESID 11 (K): CA 58.554 58.554 57.682 0.872 RESID 11 (K): CB 30.177 30.177 32.064 -1.887 RESID 11 (K): H 7.931 7.931 8.493 -0.562 RESID 12 (V): N 123.753 123.753 119.038 4.715 RESID 12 (V): HA 4.417 4.417 4.360 0.057 RESID 12 (V): C 175.120 175.120 175.399 -0.279 RESID 12 (V): CA 61.772 61.772 61.313 0.459 RESID 12 (V): CB 34.281 34.281 34.668 -0.387 RESID 12 (V): H 7.901 7.901 7.237 0.664 RESID 13 (S): N 121.941 121.941 118.578 3.363 RESID 13 (S): HA 4.627 4.627 5.069 -0.442 RESID 13 (S): C 175.339 175.339 174.172 1.167 RESID 13 (S): CA 59.813 59.813 57.161 2.652 RESID 13 (S): CB 63.763 63.763 64.671 -0.908 RESID 13 (S): H 8.876 8.876 8.598 0.278 RESID 14 (G): N 113.199 113.199 113.361 -0.162 RESID 14 (G): C 172.742 172.742 172.486 0.256 RESID 14 (G): CA 46.520 46.520 44.468 2.052 RESID 14 (G): H 8.277 8.277 8.851 -0.574 RESID 15 (I): N 123.240 123.240 120.102 3.138 RESID 15 (I): HA 4.810 4.810 4.488 0.322 RESID 15 (I): C 175.370 175.370 173.718 1.652 RESID 15 (I): CA 59.320 59.320 58.788 0.532 RESID 15 (I): CB 41.606 41.606 40.705 0.901 RESID 15 (I): H 8.298 8.298 8.452 -0.154 RESID 16 (I): N 127.865 127.865 126.653 1.212 RESID 16 (I): HA 5.000 5.000 4.530 0.470 RESID 16 (I): C 173.119 173.119 174.151 -1.032 RESID 16 (I): CA 59.755 59.755 59.714 0.041 RESID 16 (I): CB 41.868 41.868 40.683 1.185 RESID 16 (I): H 9.428 9.428 8.961 0.467 RESID 17 (A): N 127.742 127.742 130.313 -2.571 RESID 17 (A): HA 5.074 5.074 4.925 0.149 RESID 17 (A): C 176.203 176.203 176.055 0.148 RESID 17 (A): CA 51.391 51.391 51.067 0.324 RESID 17 (A): CB 22.190 22.190 21.621 0.569 RESID 17 (A): H 8.966 8.966 8.157 0.809 RESID 18 (I): N 122.269 122.269 124.220 -1.951 RESID 18 (I): HA 4.621 4.621 4.203 0.418 RESID 18 (I): C 174.306 174.306 175.741 -1.435 RESID 18 (I): CA 60.500 60.500 61.306 -0.806 RESID 18 (I): CB 39.147 39.147 38.870 0.277 RESID 18 (I): H 8.672 8.672 8.507 0.165 RESID 19 (N): N 127.575 127.575 124.803 2.772 RESID 19 (N): HA 5.062 5.062 4.875 0.187 RESID 19 (N): C 174.730 174.730 174.887 -0.157 RESID 19 (N): CA 51.729 51.729 52.471 -0.742 RESID 19 (N): CB 39.496 39.496 39.839 -0.343 RESID 19 (N): H 9.350 9.350 8.917 0.433 RESID 20 (E): N 121.547 121.547 123.695 -2.148 RESID 20 (E): HA 4.677 4.677 4.190 0.487 RESID 20 (E): C 176.091 176.091 176.012 0.079 RESID 20 (E): CA 55.802 55.802 57.981 -2.179 RESID 20 (E): CB 30.672 30.672 29.853 0.819 RESID 20 (E): H 9.037 9.037 8.489 0.548 RESID 21 (D): N 121.086 121.086 117.629 3.457 RESID 21 (D): HA 4.629 4.629 4.635 -0.006 RESID 21 (D): C 175.651 175.651 176.534 -0.883 RESID 21 (D): CA 55.499 55.499 54.692 0.807 RESID 21 (D): CB 40.550 40.550 40.417 0.133 RESID 21 (D): H 8.706 8.706 8.422 0.284 RESID 22 (V): N 113.108 113.108 116.804 -3.696 RESID 22 (V): HA 4.316 4.316 4.351 -0.035 RESID 22 (V): C 173.407 173.407 175.140 -1.733 RESID 22 (V): CA 59.153 59.153 59.223 -0.070 RESID 22 (V): CB 34.029 34.029 33.549 0.480 RESID 22 (V): H 6.819 6.819 7.312 -0.493 RESID 23 (S): N 115.009 115.009 113.876 1.133 RESID 23 (S): HA 4.735 4.735 4.595 0.140 RESID 23 (S): CA 53.848 53.848 57.562 -3.714 RESID 23 (S): CB 64.810 64.810 63.917 0.893 RESID 23 (S): H 8.032 8.032 8.252 -0.220 RESID 24 (P): HA 4.784 4.784 4.423 0.361 RESID 24 (P): C 174.825 174.825 175.782 -0.957 RESID 24 (P): CA 62.848 62.848 62.489 0.359 RESID 24 (P): CB 34.801 34.801 31.959 2.842 RESID 25 (A): N 120.477 120.477 121.402 -0.925 RESID 25 (A): HA 4.515 4.515 4.352 0.163 RESID 25 (A): C 175.878 175.878 176.882 -1.004 RESID 25 (A): CA 52.608 52.608 52.229 0.379 RESID 25 (A): CB 20.454 20.454 20.161 0.293 RESID 25 (A): H 8.013 8.013 8.225 -0.212 RESID 26 (E): N 115.417 115.417 114.767 0.650 RESID 26 (E): HA 5.071 5.071 5.131 -0.060 RESID 26 (E): C 174.599 174.599 174.721 -0.122 RESID 26 (E): CA 53.987 53.987 54.999 -1.012 RESID 26 (E): CB 34.265 34.265 33.281 0.984 RESID 26 (E): H 7.821 7.821 8.040 -0.219 RESID 27 (L): N 124.622 124.622 122.184 2.438 RESID 27 (L): HA 5.038 5.038 5.232 -0.194 RESID 27 (L): C 174.704 174.704 175.829 -1.125 RESID 27 (L): CA 53.757 53.757 53.419 0.338 RESID 27 (L): CB 45.646 45.646 44.155 1.491 RESID 27 (L): H 8.863 8.863 9.144 -0.281 RESID 28 (T): N 121.755 121.755 121.879 -0.124 RESID 28 (T): HA 5.152 5.152 5.014 0.138 RESID 28 (T): C 172.573 172.573 173.492 -0.919 RESID 28 (T): CA 61.452 61.452 62.931 -1.479 RESID 28 (T): CB 71.480 71.480 69.531 1.949 RESID 28 (T): H 9.276 9.276 9.132 0.144 RESID 29 (W): N 128.764 128.764 131.364 -2.600 RESID 29 (W): HA 5.448 5.448 4.984 0.464 RESID 29 (W): C 173.881 173.881 174.285 -0.404 RESID 29 (W): CA 55.790 55.790 56.364 -0.573 RESID 29 (W): CB 32.330 32.330 31.101 1.229 RESID 29 (W): H 9.383 9.383 9.640 -0.257 RESID 30 (R): N 126.417 126.417 130.524 -4.107 RESID 30 (R): HA 4.807 4.807 4.412 0.395 RESID 30 (R): C 174.712 174.712 175.066 -0.354 RESID 30 (R): CA 53.468 53.468 53.851 -0.383 RESID 30 (R): CB 33.818 33.818 33.337 0.480 RESID 30 (R): H 7.579 7.579 9.158 -1.579 RESID 31 (S): N 118.415 118.415 120.562 -2.147 RESID 31 (S): HA 4.480 4.480 3.616 0.864 RESID 31 (S): C 176.360 176.360 175.198 1.162 RESID 31 (S): CA 58.070 58.070 59.049 -0.979 RESID 31 (S): CB 64.272 64.272 63.892 0.380 RESID 31 (S): H 8.078 8.078 8.538 -0.460 RESID 32 (T): N 119.175 119.175 120.991 -1.816 RESID 32 (T): HA 3.847 3.847 4.073 -0.226 RESID 32 (T): C 175.602 175.602 175.531 0.071 RESID 32 (T): CA 66.265 66.265 65.386 0.879 RESID 32 (T): CB 68.557 68.557 68.940 -0.383 RESID 32 (T): H 8.520 8.520 8.306 0.214 RESID 33 (D): N 117.286 117.286 119.380 -2.094 RESID 33 (D): HA 4.617 4.617 4.649 -0.032 RESID 33 (D): C 177.056 177.056 176.103 0.953 RESID 33 (D): CA 54.225 54.225 53.873 0.352 RESID 33 (D): CB 40.878 40.878 41.054 -0.176 RESID 33 (D): H 8.223 8.223 7.660 0.563 RESID 34 (G): N 109.197 109.197 107.399 1.798 RESID 34 (G): C 173.762 173.762 174.706 -0.944 RESID 34 (G): CA 45.399 45.399 45.748 -0.349 RESID 34 (G): H 7.914 7.914 7.561 0.353 RESID 35 (D): N 118.081 118.081 118.794 -0.713 RESID 35 (D): HA 4.519 4.519 4.584 -0.065 RESID 35 (D): C 175.366 175.366 176.011 -0.645 RESID 35 (D): CA 54.860 54.860 55.060 -0.200 RESID 35 (D): CB 40.973 40.973 41.558 -0.585 RESID 35 (D): H 8.238 8.238 8.479 -0.241 RESID 36 (K): N 120.362 120.362 117.559 2.803 RESID 36 (K): HA 4.834 4.834 4.446 0.388 RESID 36 (K): C 174.568 174.568 173.822 0.746 RESID 36 (K): CA 55.536 55.536 55.254 0.282 RESID 36 (K): CB 35.779 35.779 35.210 0.569 RESID 36 (K): H 7.749 7.749 7.708 0.041 RESID 37 (V): N 121.758 121.758 119.926 1.832 RESID 37 (V): HA 5.271 5.271 5.212 0.059 RESID 37 (V): C 175.209 175.209 174.326 0.883 RESID 37 (V): CA 60.263 60.263 60.291 -0.028 RESID 37 (V): CB 35.983 35.983 35.653 0.330 RESID 37 (V): H 8.526 8.526 8.223 0.303 RESID 38 (H): N 126.087 126.087 123.832 2.255 RESID 38 (H): HA 5.021 5.021 5.151 -0.130 RESID 38 (H): C 173.116 173.116 174.441 -1.325 RESID 38 (H): CA 55.808 55.808 54.655 1.153 RESID 38 (H): CB 32.983 32.983 33.161 -0.178 RESID 38 (H): H 9.633 9.633 9.448 0.185 RESID 39 (T): N 124.455 124.455 120.844 3.611 RESID 39 (T): HA 5.155 5.155 5.004 0.151 RESID 39 (T): C 173.102 173.102 173.606 -0.504 RESID 39 (T): CA 61.637 61.637 62.311 -0.674 RESID 39 (T): CB 70.716 70.716 69.731 0.985 RESID 39 (T): H 8.415 8.415 8.771 -0.356 RESID 40 (V): N 126.066 126.066 126.473 -0.407 RESID 40 (V): HA 3.953 3.953 4.198 -0.245 RESID 40 (V): C 174.693 174.693 173.979 0.714 RESID 40 (V): CA 60.348 60.348 60.570 -0.222 RESID 40 (V): CB 34.274 34.274 35.307 -1.033 RESID 40 (V): H 9.387 9.387 9.221 0.166 RESID 41 (V): N 129.775 129.775 128.605 1.170 RESID 41 (V): HA 3.988 3.988 4.511 -0.523 RESID 41 (V): C 179.424 179.424 176.661 2.763 RESID 41 (V): CA 63.744 63.744 60.354 3.390 RESID 41 (V): CB 30.951 30.951 30.580 0.371 RESID 41 (V): H 9.021 9.021 8.789 0.232 RESID 42 (L): N 129.645 129.645 128.156 1.489 RESID 42 (L): HA 3.973 3.973 4.082 -0.109 RESID 42 (L): C 176.259 176.259 178.031 -1.772 RESID 42 (L): CA 58.643 58.643 57.663 0.980 RESID 42 (L): CB 40.828 40.828 41.293 -0.465 RESID 42 (L): H 9.147 9.147 8.646 0.501 RESID 43 (S): N 110.158 110.158 111.593 -1.435 RESID 43 (S): HA 4.310 4.310 4.198 0.112 RESID 43 (S): C 175.263 175.263 176.436 -1.173 RESID 43 (S): CA 59.620 59.620 60.970 -1.350 RESID 43 (S): CB 61.543 61.543 63.685 -2.143 RESID 43 (S): H 7.006 7.006 8.044 -1.038 RESID 44 (T): N 110.206 110.206 115.874 -5.668 RESID 44 (T): HA 4.504 4.504 4.134 0.370 RESID 44 (T): C 173.489 173.489 175.585 -2.096 RESID 44 (T): CA 62.024 62.024 64.785 -2.761 RESID 44 (T): CB 69.805 69.805 68.740 1.065 RESID 44 (T): H 7.571 7.571 7.732 -0.161 RESID 45 (I): N 120.322 120.322 124.166 -3.844 RESID 45 (I): HA 4.267 4.267 4.223 0.044 RESID 45 (I): C 174.103 174.103 176.269 -2.166 RESID 45 (I): CA 57.970 57.970 61.681 -3.711 RESID 45 (I): CB 36.560 36.560 35.834 0.727 RESID 45 (I): H 6.975 6.975 8.106 -1.131 RESID 46 (D): N 126.492 126.492 127.756 -1.264 RESID 46 (D): HA 4.711 4.711 4.362 0.349 RESID 46 (D): C 175.431 175.431 175.487 -0.056 RESID 46 (D): CA 54.833 54.833 56.394 -1.561 RESID 46 (D): CB 44.535 44.535 41.748 2.787 RESID 46 (D): H 9.262 9.262 8.800 0.462 RESID 47 (K): N 112.726 112.726 112.970 -0.244 RESID 47 (K): HA 4.707 4.707 4.438 0.269 RESID 47 (K): C 172.673 172.673 173.906 -1.233 RESID 47 (K): CA 54.821 54.821 55.531 -0.709 RESID 47 (K): CB 36.609 36.609 34.383 2.226 RESID 47 (K): H 7.572 7.572 7.359 0.213 RESID 48 (L): N 124.840 124.840 123.436 1.404 RESID 48 (L): HA 5.051 5.051 4.929 0.122 RESID 48 (L): C 173.965 173.965 175.866 -1.901 RESID 48 (L): CA 53.020 53.020 54.062 -1.042 RESID 48 (L): CB 45.564 45.564 43.180 2.384 RESID 48 (L): H 9.013 9.013 8.449 0.564 RESID 49 (Q): N 121.648 121.648 125.596 -3.948 RESID 49 (Q): HA 5.518 5.518 4.762 0.756 RESID 49 (Q): C 174.700 174.700 174.056 0.644 RESID 49 (Q): CA 53.599 53.599 54.134 -0.535 RESID 49 (Q): CB 34.026 34.026 32.642 1.384 RESID 49 (Q): H 9.260 9.260 9.339 -0.080 RESID 50 (A): N 122.020 122.020 123.905 -1.885 RESID 50 (A): HA 5.747 5.747 5.160 0.587 RESID 50 (A): C 177.167 177.167 176.129 1.038 RESID 50 (A): CA 50.592 50.592 51.169 -0.577 RESID 50 (A): CB 24.363 24.363 22.106 2.257 RESID 50 (A): H 9.286 9.286 8.409 0.877 RESID 51 (T): N 114.222 114.222 115.775 -1.553 RESID 51 (T): HA 4.735 4.735 4.338 0.397 RESID 51 (T): CA 59.228 59.228 61.436 -2.208 RESID 51 (T): CB 67.954 67.954 68.132 -0.178 RESID 51 (T): H 8.340 8.340 8.785 -0.445 RESID 52 (P): HA 4.570 4.570 4.434 0.136 RESID 52 (P): C 178.621 178.621 177.258 1.363 RESID 52 (P): CA 62.428 62.428 62.671 -0.243 RESID 52 (P): CB 32.719 32.719 32.402 0.317 RESID 53 (A): N 126.566 126.566 123.274 3.292 RESID 53 (A): HA 4.055 4.055 4.072 -0.017 RESID 53 (A): C 177.578 177.578 178.718 -1.140 RESID 53 (A): CA 54.820 54.820 54.681 0.139 RESID 53 (A): CB 17.857 17.857 18.645 -0.788 RESID 53 (A): H 9.109 9.109 8.496 0.613 RESID 54 (S): N 107.184 107.184 110.776 -3.592 RESID 54 (S): HA 4.235 4.235 4.339 -0.104 RESID 54 (S): C 174.838 174.838 174.744 0.094 RESID 54 (S): CA 58.116 58.116 59.588 -1.472 RESID 54 (S): CB 63.021 63.021 62.840 0.181 RESID 54 (S): H 7.595 7.595 8.133 -0.538 RESID 55 (S): N 117.098 117.098 118.259 -1.161 RESID 55 (S): HA 4.484 4.484 4.545 -0.061 RESID 55 (S): C 174.833 174.833 174.015 0.818 RESID 55 (S): CA 57.510 57.510 58.100 -0.590 RESID 55 (S): CB 64.121 64.121 64.033 0.088 RESID 55 (S): H 7.613 7.613 7.464 0.149 RESID 56 (E): N 125.258 125.258 124.668 0.590 RESID 56 (E): HA 4.129 4.129 4.032 0.097 RESID 56 (E): C 177.852 177.852 176.143 1.709 RESID 56 (E): CA 57.612 57.612 57.941 -0.330 RESID 56 (E): CB 29.424 29.424 30.062 -0.638 RESID 56 (E): H 8.849 8.849 8.672 0.177 RESID 57 (K): N 119.058 119.058 118.527 0.531 RESID 57 (K): HA 4.299 4.299 4.261 0.038 RESID 57 (K): C 175.699 175.699 176.129 -0.430 RESID 57 (K): CA 55.645 55.645 55.945 -0.300 RESID 57 (K): CB 33.270 33.270 32.104 1.166 RESID 57 (K): H 8.060 8.060 7.726 0.334 RESID 58 (M): N 123.967 123.967 122.605 1.362 RESID 58 (M): HA 4.345 4.345 4.960 -0.615 RESID 58 (M): C 174.213 174.213 174.568 -0.355 RESID 58 (M): CA 55.170 55.170 53.862 1.308 RESID 58 (M): CB 35.330 35.330 31.871 3.459 RESID 58 (M): H 8.828 8.828 8.660 0.168 RESID 59 (M): N 120.929 120.929 122.115 -1.186 RESID 59 (M): HA 5.905 5.905 5.340 0.565 RESID 59 (M): C 174.521 174.521 173.818 0.703 RESID 59 (M): CA 55.038 55.038 55.605 -0.567 RESID 59 (M): CB 39.549 39.549 37.880 1.669 RESID 59 (M): H 8.528 8.528 9.502 -0.974 RESID 60 (L): N 117.623 117.623 121.123 -3.500 RESID 60 (L): HA 5.665 5.665 5.136 0.529 RESID 60 (L): C 175.763 175.763 175.195 0.568 RESID 60 (L): CA 53.185 53.185 53.792 -0.607 RESID 60 (L): CB 47.561 47.561 45.279 2.282 RESID 60 (L): H 9.052 9.052 9.616 -0.564 RESID 61 (R): N 120.407 120.407 121.523 -1.116 RESID 61 (R): HA 5.471 5.471 5.675 -0.204 RESID 61 (R): C 173.286 173.286 173.983 -0.697 RESID 61 (R): CA 54.931 54.931 54.139 0.792 RESID 61 (R): CB 35.335 35.335 35.496 -0.161 RESID 61 (R): H 9.180 9.180 9.522 -0.342 RESID 62 (L): N 126.471 126.471 125.240 1.231 RESID 62 (L): HA 5.198 5.198 5.200 -0.002 RESID 62 (L): C 175.447 175.447 176.132 -0.685 RESID 62 (L): CA 54.408 54.408 54.282 0.126 RESID 62 (L): CB 43.433 43.433 44.822 -1.389 RESID 62 (L): H 9.203 9.203 8.899 0.304 RESID 63 (I): N 123.282 123.282 123.625 -0.343 RESID 63 (I): HA 4.697 4.697 4.446 0.251 RESID 63 (I): C 176.525 176.525 176.867 -0.342 RESID 63 (I): CA 59.676 59.676 59.369 0.307 RESID 63 (I): CB 38.705 38.705 38.107 0.598 RESID 63 (I): H 8.983 8.983 8.988 -0.005 RESID 64 (G): N 115.647 115.647 110.178 5.469 RESID 64 (G): C 172.300 172.300 173.139 -0.839 RESID 64 (G): CA 45.662 45.662 43.738 1.924 RESID 64 (G): H 9.372 9.372 8.908 0.464 RESID 65 (K): N 119.107 119.107 124.862 -5.755 RESID 65 (K): HA 4.306 4.306 4.063 0.243 RESID 65 (K): C 177.404 177.404 176.177 1.227 RESID 65 (K): CA 56.501 56.501 57.680 -1.179 RESID 65 (K): CB 34.418 34.418 32.964 1.454 RESID 65 (K): H 8.289 8.289 7.937 0.352 RESID 66 (V): N 122.231 122.231 122.743 -0.512 RESID 66 (V): HA 4.079 4.079 4.219 -0.140 RESID 66 (V): C 175.253 175.253 176.450 -1.197 RESID 66 (V): CA 62.136 62.136 61.244 0.892 RESID 66 (V): CB 33.284 33.284 34.249 -0.965 RESID 66 (V): H 8.607 8.607 8.021 0.586 RESID 67 (D): N 125.538 125.538 126.623 -1.085 RESID 67 (D): HA 4.699 4.699 4.881 -0.182 RESID 67 (D): C 176.601 176.601 176.388 0.213 RESID 67 (D): CA 53.058 53.058 54.284 -1.226 RESID 67 (D): CB 40.872 40.872 40.004 0.868 RESID 67 (D): H 8.457 8.457 8.861 -0.404 RESID 68 (E): N 124.433 124.433 119.719 4.714 RESID 68 (E): HA 4.124 4.124 4.006 0.118 RESID 68 (E): C 177.344 177.344 177.686 -0.342 RESID 68 (E): CA 57.635 57.635 58.679 -1.044 RESID 68 (E): CB 29.680 29.680 29.134 0.546 RESID 68 (E): H 8.712 8.712 7.830 0.882 RESID 69 (S): N 115.596 115.596 114.914 0.682 RESID 69 (S): HA 4.328 4.328 4.235 0.093 RESID 69 (S): C 175.180 175.180 175.360 -0.180 RESID 69 (S): CA 60.146 60.146 60.766 -0.620 RESID 69 (S): CB 63.383 63.383 62.667 0.716 RESID 69 (S): H 8.467 8.467 8.297 0.170 RESID 70 (K): N 121.738 121.738 119.931 1.807 RESID 70 (K): HA 4.406 4.406 4.227 0.179 RESID 70 (K): C 176.165 176.165 176.335 -0.170 RESID 70 (K): CA 55.410 55.410 56.449 -1.038 RESID 70 (K): CB 32.500 32.500 32.995 -0.495 RESID 70 (K): H 7.675 7.675 7.606 0.069 RESID 71 (K): N 121.087 121.087 117.392 3.695 RESID 71 (K): HA 4.408 4.408 4.072 0.336 RESID 71 (K): C 176.134 176.134 175.520 0.614 RESID 71 (K): CA 56.605 56.605 56.962 -0.357 RESID 71 (K): CB 33.283 33.283 31.660 1.623 RESID 71 (K): H 7.739 7.739 8.157 -0.418 RESID 72 (R): N 122.147 122.147 121.504 0.643 RESID 72 (R): HA 4.584 4.584 4.445 0.139 RESID 72 (R): C 175.217 175.217 175.792 -0.575 RESID 72 (R): CA 55.041 55.041 55.173 -0.132 RESID 72 (R): CB 32.354 32.354 32.548 -0.194 RESID 72 (R): H 8.402 8.402 8.489 -0.087 RESID 73 (K): N 121.242 121.242 119.812 1.430 RESID 73 (K): HA 4.899 4.899 4.715 0.184 RESID 73 (K): C 176.966 176.966 175.055 1.911 RESID 73 (K): CA 55.365 55.365 54.502 0.863 RESID 73 (K): CB 34.631 34.631 34.553 0.078 RESID 73 (K): H 8.386 8.386 8.283 0.103 RESID 74 (D): N 122.007 122.007 118.044 3.963 RESID 74 (D): HA 4.651 4.651 4.853 -0.202 RESID 74 (D): C 177.401 177.401 176.827 0.574 RESID 74 (D): CA 52.840 52.840 52.191 0.649 RESID 74 (D): CB 41.008 41.008 43.024 -2.016 RESID 74 (D): H 8.559 8.559 8.177 0.382 RESID 75 (N): N 116.263 116.263 118.323 -2.060 RESID 75 (N): HA 4.535 4.535 4.518 0.017 RESID 75 (N): C 175.944 175.944 175.880 0.064 RESID 75 (N): CA 54.877 54.877 55.501 -0.624 RESID 75 (N): CB 38.110 38.110 38.844 -0.734 RESID 75 (N): H 8.414 8.414 8.724 -0.310 RESID 76 (E): N 118.940 118.940 117.541 1.399 RESID 76 (E): HA 4.393 4.393 4.508 -0.115 RESID 76 (E): C 176.512 176.512 175.773 0.739 RESID 76 (E): CA 56.166 56.166 55.414 0.752 RESID 76 (E): CB 30.010 30.010 29.493 0.517 RESID 76 (E): H 8.133 8.133 7.792 0.341 RESID 77 (G): N 108.056 108.056 108.621 -0.565 RESID 77 (G): C 174.193 174.193 173.666 0.527 RESID 77 (G): CA 45.287 45.287 45.852 -0.565 RESID 77 (G): H 8.083 8.083 8.128 -0.045 RESID 78 (N): N 119.896 119.896 116.550 3.346 RESID 78 (N): HA 4.742 4.742 4.498 0.244 RESID 78 (N): C 175.006 175.006 174.595 0.411 RESID 78 (N): CA 52.827 52.827 53.736 -0.909 RESID 78 (N): CB 38.996 38.996 39.223 -0.227 RESID 78 (N): H 8.537 8.537 7.926 0.611 RESID 79 (E): N 121.648 121.648 118.679 2.969 RESID 79 (E): HA 4.471 4.471 4.644 -0.173 RESID 79 (E): C 176.268 176.268 175.933 0.335 RESID 79 (E): CA 56.610 56.610 55.401 1.209 RESID 79 (E): CB 30.307 30.307 30.536 -0.229 RESID 79 (E): H 8.674 8.674 8.345 0.329 RESID 80 (V): N 124.083 124.083 126.614 -2.531 RESID 80 (V): HA 4.248 4.248 4.042 0.206 RESID 80 (V): C 175.537 175.537 175.986 -0.449 RESID 80 (V): CA 61.465 61.465 63.185 -1.720 RESID 80 (V): CB 33.553 33.553 32.749 0.804 RESID 80 (V): H 8.554 8.554 9.172 -0.618 RESID 81 (V): N 126.640 126.640 119.559 7.081 RESID 81 (V): HA 4.427 4.427 3.835 0.592 RESID 81 (V): CA 59.605 59.605 61.640 -2.035 RESID 81 (V): CB 32.876 32.876 31.722 1.154 RESID 81 (V): H 8.390 8.390 8.118 0.272 RESID 82 (P): HA 4.427 4.427 4.405 0.022 RESID 82 (P): C 176.034 176.034 176.201 -0.167 RESID 82 (P): CA 62.710 62.710 62.973 -0.263 RESID 82 (P): CB 32.352 32.352 32.256 0.096 RESID 83 (K): N 121.719 121.719 122.063 -0.344 RESID 83 (K): HA 4.548 4.548 4.325 0.223 RESID 83 (K): CA 53.856 53.856 54.924 -1.068 RESID 83 (K): CB 32.330 32.330 31.731 0.599 RESID 83 (K): H 8.308 8.308 8.311 -0.003 RESID 84 (P): HA 4.296 4.296 4.512 -0.216 RESID 84 (P): C 176.773 176.773 176.050 0.723 RESID 84 (P): CA 62.556 62.556 62.523 0.033 RESID 84 (P): CB 32.618 32.618 32.666 -0.048 RESID 85 (Q): N 121.395 121.395 121.183 0.212 RESID 85 (Q): HA 4.141 4.141 4.313 -0.172 RESID 85 (Q): C 174.940 174.940 175.404 -0.464 RESID 85 (Q): CA 56.062 56.062 56.339 -0.277 RESID 85 (Q): CB 29.730 29.730 30.172 -0.443 RESID 85 (Q): H 8.464 8.464 8.385 0.079 RESID 86 (R): N 121.035 121.035 119.943 1.092 RESID 86 (R): HA 5.127 5.127 4.714 0.413 RESID 86 (R): C 175.052 175.052 174.769 0.283 RESID 86 (R): CA 54.534 54.534 55.979 -1.445 RESID 86 (R): CB 33.333 33.333 32.966 0.367 RESID 86 (R): H 8.248 8.248 8.261 -0.013 RESID 87 (H): N 120.780 120.780 123.785 -3.005 RESID 87 (H): HA 4.682 4.682 4.572 0.110 RESID 87 (H): C 173.558 173.558 173.562 -0.004 RESID 87 (H): CA 54.192 54.192 55.126 -0.934 RESID 87 (H): CB 33.054 33.054 30.813 2.241 RESID 87 (H): H 8.659 8.659 9.061 -0.402 RESID 88 (M): N 126.780 126.780 124.308 2.472 RESID 88 (M): HA 5.283 5.283 4.347 0.936 RESID 88 (M): C 173.297 173.297 173.428 -0.131 RESID 88 (M): CA 54.835 54.835 54.842 -0.007 RESID 88 (M): CB 35.794 35.794 33.200 2.595 RESID 88 (M): H 8.710 8.710 8.375 0.335 RESID 89 (F): N 122.543 122.543 126.127 -3.584 RESID 89 (F): HA 5.195 5.195 5.290 -0.095 RESID 89 (F): C 174.410 174.410 174.905 -0.495 RESID 89 (F): CA 56.379 56.379 55.345 1.034 RESID 89 (F): CB 44.189 44.189 40.759 3.430 RESID 89 (F): H 8.969 8.969 9.217 -0.248 RESID 90 (S): N 116.192 116.192 120.281 -4.089 RESID 90 (S): HA 5.696 5.696 4.894 0.802 RESID 90 (S): C 173.030 173.030 173.843 -0.813 RESID 90 (S): CA 56.771 56.771 57.837 -1.066 RESID 90 (S): CB 64.961 64.961 63.500 1.461 RESID 90 (S): H 8.657 8.657 8.589 0.068 RESID 91 (F): N 120.710 120.710 125.046 -4.336 RESID 91 (F): HA 4.887 4.887 4.710 0.177 RESID 91 (F): C 174.442 174.442 176.619 -2.177 RESID 91 (F): CA 57.425 57.425 57.574 -0.149 RESID 91 (F): CB 43.392 43.392 40.451 2.941 RESID 91 (F): H 9.001 9.001 8.551 0.450 RESID 92 (N): N 115.967 115.967 122.896 -6.929 RESID 92 (N): HA 5.107 5.107 4.831 0.276 RESID 92 (N): C 174.835 174.835 174.097 0.738 RESID 92 (N): CA 52.251 52.251 53.477 -1.226 RESID 92 (N): CB 39.889 39.889 38.317 1.572 RESID 92 (N): H 9.093 9.093 8.901 0.192 RESID 93 (N): N 118.401 118.401 117.300 1.101 RESID 93 (N): HA 4.922 4.922 4.775 0.147 RESID 93 (N): C 174.524 174.524 174.851 -0.327 RESID 93 (N): CA 53.013 53.013 53.649 -0.636 RESID 93 (N): CB 41.761 41.761 39.506 2.255 RESID 93 (N): H 7.252 7.252 7.390 -0.138 RESID 94 (R): N 129.175 129.175 124.461 4.714 RESID 94 (R): HA 3.865 3.865 4.054 -0.189 RESID 94 (R): C 176.797 176.797 177.581 -0.784 RESID 94 (R): CA 59.483 59.483 59.293 0.190 RESID 94 (R): CB 30.129 30.129 30.090 0.039 RESID 94 (R): H 9.309 9.309 8.870 0.439 RESID 95 (T): N 115.594 115.594 114.173 1.421 RESID 95 (T): HA 4.021 4.021 4.119 -0.098 RESID 95 (T): C 176.735 176.735 176.256 0.479 RESID 95 (T): CA 66.430 66.430 66.887 -0.457 RESID 95 (T): CB 68.357 68.357 68.585 -0.228 RESID 95 (T): H 7.973 7.973 8.200 -0.227 RESID 96 (V): N 121.833 121.833 121.726 0.107 RESID 96 (V): HA 3.783 3.783 3.628 0.155 RESID 96 (V): C 177.561 177.561 177.763 -0.202 RESID 96 (V): CA 66.125 66.125 66.718 -0.593 RESID 96 (V): CB 32.201 32.201 31.553 0.648 RESID 96 (V): H 7.565 7.565 7.520 0.045 RESID 97 (M): N 117.429 117.429 117.894 -0.465 RESID 97 (M): HA 4.551 4.551 3.366 1.185 RESID 97 (M): C 177.257 177.257 177.624 -0.367 RESID 97 (M): CA 59.753 59.753 58.229 1.524 RESID 97 (M): CB 32.515 32.515 31.482 1.033 RESID 97 (M): H 7.336 7.336 8.093 -0.757 RESID 98 (D): N 118.159 118.159 120.336 -2.177 RESID 98 (D): HA 4.315 4.315 4.289 0.026 RESID 98 (D): C 178.771 178.771 178.216 0.555 RESID 98 (D): CA 57.604 57.604 57.221 0.383 RESID 98 (D): CB 39.664 39.664 40.985 -1.321 RESID 98 (D): H 8.712 8.712 8.111 0.601 RESID 99 (N): N 120.354 120.354 116.879 3.475 RESID 99 (N): HA 4.480 4.480 4.556 -0.076 RESID 99 (N): C 178.232 178.232 177.336 0.896 RESID 99 (N): CA 56.300 56.300 55.148 1.152 RESID 99 (N): CB 38.448 38.448 39.081 -0.633 RESID 99 (N): H 8.084 8.084 7.966 0.118 RESID 100 (I): N 120.990 120.990 122.113 -1.123 RESID 100 (I): HA 3.637 3.637 4.032 -0.395 RESID 100 (I): C 177.463 177.463 177.679 -0.216 RESID 100 (I): CA 62.773 62.773 63.538 -0.765 RESID 100 (I): CB 35.467 35.467 37.959 -2.492 RESID 100 (I): H 8.017 8.017 8.415 -0.398 RESID 101 (K): N 120.814 120.814 119.985 0.829 RESID 101 (K): HA 3.635 3.635 3.802 -0.167 RESID 101 (K): C 177.365 177.365 178.841 -1.476 RESID 101 (K): CA 60.636 60.636 59.875 0.761 RESID 101 (K): CB 32.991 32.991 32.243 0.748 RESID 101 (K): H 8.944 8.944 8.261 0.683 RESID 102 (M): N 116.514 116.514 113.945 2.569 RESID 102 (M): HA 4.209 4.209 4.538 -0.329 RESID 102 (M): C 178.925 178.925 177.840 1.085 RESID 102 (M): CA 58.720 58.720 58.728 -0.008 RESID 102 (M): CB 32.299 32.299 32.277 0.022 RESID 102 (M): H 8.123 8.123 7.560 0.563 RESID 103 (T): N 118.583 118.583 118.396 0.187 RESID 103 (T): HA 3.882 3.882 3.893 -0.011 RESID 103 (T): C 176.474 176.474 176.711 -0.237 RESID 103 (T): CA 66.489 66.489 66.229 0.260 RESID 103 (T): CB 67.864 67.864 68.559 -0.695 RESID 103 (T): H 7.768 7.768 7.798 -0.030 RESID 104 (L): N 119.575 119.575 121.422 -1.847 RESID 104 (L): HA 3.882 3.882 3.900 -0.018 RESID 104 (L): C 177.935 177.935 178.914 -0.979 RESID 104 (L): CA 57.976 57.976 58.401 -0.425 RESID 104 (L): CB 42.322 42.322 41.288 1.034 RESID 104 (L): H 8.537 8.537 8.185 0.352 RESID 105 (Q): N 119.463 119.463 117.065 2.398 RESID 105 (Q): HA 3.709 3.709 3.802 -0.093 RESID 105 (Q): C 178.507 178.507 178.627 -0.120 RESID 105 (Q): CA 59.740 59.740 58.616 1.124 RESID 105 (Q): CB 28.639 28.639 27.818 0.821 RESID 105 (Q): H 8.736 8.736 7.771 0.965 RESID 106 (Q): N 118.984 118.984 119.306 -0.322 RESID 106 (Q): HA 3.976 3.976 3.984 -0.008 RESID 106 (Q): C 178.454 178.454 178.388 0.066 RESID 106 (Q): CA 59.018 59.018 58.954 0.064 RESID 106 (Q): CB 28.452 28.452 28.770 -0.318 RESID 106 (Q): H 7.689 7.689 8.206 -0.517 RESID 107 (I): N 119.928 119.928 119.108 0.820 RESID 107 (I): HA 3.463 3.463 3.850 -0.387 RESID 107 (I): C 177.492 177.492 178.159 -0.667 RESID 107 (I): CA 65.442 65.442 64.534 0.908 RESID 107 (I): CB 39.495 39.495 38.236 1.258 RESID 107 (I): H 7.910 7.910 7.649 0.262 RESID 108 (I): N 117.958 117.958 121.429 -3.471 RESID 108 (I): HA 3.759 3.759 1.324 2.435 RESID 108 (I): C 178.625 178.625 177.738 0.887 RESID 108 (I): CA 65.579 65.579 64.634 0.945 RESID 108 (I): CB 38.252 38.252 36.434 1.818 RESID 108 (I): H 8.767 8.767 8.504 0.263 RESID 109 (S): N 113.450 113.450 114.908 -1.458 RESID 109 (S): HA 4.271 4.271 3.952 0.319 RESID 109 (S): C 175.966 175.966 176.828 -0.862 RESID 109 (S): CA 62.205 62.205 61.635 0.571 RESID 109 (S): CB 63.094 63.094 62.394 0.700 RESID 109 (S): H 7.797 7.797 8.229 -0.432 RESID 110 (R): N 120.739 120.739 121.252 -0.513 RESID 110 (R): HA 4.119 4.119 4.164 -0.045 RESID 110 (R): C 179.056 179.056 179.307 -0.251 RESID 110 (R): CA 58.820 58.820 58.803 0.017 RESID 110 (R): CB 29.799 29.799 30.222 -0.423 RESID 110 (R): H 7.450 7.450 8.193 -0.743 RESID 111 (Y): N 117.972 117.972 118.410 -0.438 RESID 111 (Y): HA 4.706 4.706 4.364 0.342 RESID 111 (Y): C 177.853 177.853 177.848 0.005 RESID 111 (Y): CA 58.613 58.613 57.579 1.034 RESID 111 (Y): CB 37.308 37.308 37.224 0.084 RESID 111 (Y): H 7.558 7.558 8.487 -0.929 RESID 112 (K): N 120.615 120.615 118.170 2.445 RESID 112 (K): HA 4.381 4.381 4.167 0.214 RESID 112 (K): C 177.893 177.893 178.028 -0.135 RESID 112 (K): CA 57.589 57.589 57.692 -0.103 RESID 112 (K): CB 32.603 32.603 32.042 0.561 RESID 112 (K): H 8.080 8.080 7.498 0.582 RESID 113 (D): N 120.325 120.325 120.014 0.311 RESID 113 (D): HA 4.644 4.644 4.484 0.160 RESID 113 (D): C 176.950 176.950 177.246 -0.296 RESID 113 (D): CA 55.263 55.263 56.015 -0.752 RESID 113 (D): CB 40.891 40.891 40.669 0.222 RESID 113 (D): H 8.191 8.191 8.358 -0.167 RESID 114 (A): N 122.906 122.906 120.554 2.352 RESID 114 (A): HA 4.348 4.348 4.353 -0.005 RESID 114 (A): C 178.055 178.055 178.060 -0.005 RESID 114 (A): CA 53.174 53.174 52.268 0.906 RESID 114 (A): CB 19.100 19.100 19.742 -0.642 RESID 114 (A): H 7.900 7.900 7.592 0.308 N HA C CA CB H RESID 3 (H): -1.456 0.036 -0.623 -0.634 0.199 0.275 RESID 4 (S): -0.170 0.562 0.678 -0.450 -0.115 0.198 RESID 5 (G): -0.604 ----- -1.084 -0.207 ----- -0.608 RESID 6 (A): 1.099 0.472 1.078 0.925 -0.656 0.081 RESID 7 (A): -2.879 0.210 1.256 1.142 2.371 0.653 RESID 8 (I): 6.019 -0.269 0.289 1.561 1.516 0.875 RESID 9 (F): 0.676 -0.399 -1.190 2.174 -0.090 -0.471 RESID 10 (E): -1.277 -0.698 -0.053 -0.331 -1.771 -0.592 RESID 11 (K): -8.358 -0.616 0.128 0.872 -1.887 -0.562 RESID 12 (V): 4.715 0.057 -0.279 0.459 -0.387 0.664 RESID 13 (S): 3.363 -0.442 1.167 2.652 -0.908 0.278 RESID 14 (G): -0.162 ----- 0.256 2.052 ----- -0.574 RESID 15 (I): 3.138 0.322 1.652 0.532 0.901 -0.154 RESID 16 (I): 1.212 0.470 -1.032 0.041 1.185 0.467 RESID 17 (A): -2.571 0.149 0.148 0.324 0.569 0.809 RESID 18 (I): -1.951 0.418 -1.435 -0.806 0.277 0.165 RESID 19 (N): 2.772 0.187 -0.157 -0.742 -0.343 0.433 RESID 20 (E): -2.148 0.487 0.079 -2.179 0.819 0.548 RESID 21 (D): 3.457 -0.006 -0.883 0.807 0.133 0.284 RESID 22 (V): -3.696 -0.035 -1.733 -0.070 0.480 -0.493 RESID 23 (S): 1.133 0.140 ----- -3.714 0.893 -0.220 RESID 24 (P): ----- 0.361 -0.957 0.359 2.842 ----- RESID 25 (A): -0.925 0.163 -1.004 0.379 0.293 -0.212 RESID 26 (E): 0.650 -0.060 -0.122 -1.012 0.984 -0.219 RESID 27 (L): 2.438 -0.194 -1.125 0.338 1.491 -0.281 RESID 28 (T): -0.124 0.138 -0.919 -1.479 1.949 0.144 RESID 29 (W): -2.600 0.464 -0.404 -0.573 1.229 -0.257 RESID 30 (R): -4.107 0.395 -0.354 -0.383 0.480 -1.579 RESID 31 (S): -2.147 0.864 1.162 -0.979 0.380 -0.460 RESID 32 (T): -1.816 -0.226 0.071 0.879 -0.383 0.214 RESID 33 (D): -2.094 -0.032 0.953 0.352 -0.176 0.563 RESID 34 (G): 1.798 ----- -0.944 -0.349 ----- 0.353 RESID 35 (D): -0.713 -0.065 -0.645 -0.200 -0.585 -0.241 RESID 36 (K): 2.803 0.388 0.746 0.282 0.569 0.041 RESID 37 (V): 1.832 0.059 0.883 -0.028 0.330 0.303 RESID 38 (H): 2.255 -0.130 -1.325 1.153 -0.178 0.185 RESID 39 (T): 3.611 0.151 -0.504 -0.674 0.985 -0.356 RESID 40 (V): -0.407 -0.245 0.714 -0.222 -1.033 0.166 RESID 41 (V): 1.170 -0.523 2.763 3.390 0.371 0.232 RESID 42 (L): 1.489 -0.109 -1.772 0.980 -0.465 0.501 RESID 43 (S): -1.435 0.112 -1.173 -1.350 -2.143 -1.038 RESID 44 (T): -5.668 0.370 -2.096 -2.761 1.065 -0.161 RESID 45 (I): -3.844 0.044 -2.166 -3.711 0.727 -1.131 RESID 46 (D): -1.264 0.349 -0.056 -1.561 2.787 0.462 RESID 47 (K): -0.244 0.269 -1.233 -0.709 2.226 0.213 RESID 48 (L): 1.404 0.122 -1.901 -1.042 2.384 0.564 RESID 49 (Q): -3.948 0.756 0.644 -0.535 1.384 -0.080 RESID 50 (A): -1.885 0.587 1.038 -0.577 2.257 0.877 RESID 51 (T): -1.553 0.397 ----- -2.208 -0.178 -0.445 RESID 52 (P): ----- 0.136 1.363 -0.243 0.317 ----- RESID 53 (A): 3.292 -0.017 -1.140 0.139 -0.788 0.613 RESID 54 (S): -3.592 -0.104 0.094 -1.472 0.181 -0.538 RESID 55 (S): -1.161 -0.061 0.818 -0.590 0.088 0.149 RESID 56 (E): 0.590 0.097 1.709 -0.330 -0.638 0.177 RESID 57 (K): 0.531 0.038 -0.430 -0.300 1.166 0.334 RESID 58 (M): 1.362 -0.615 -0.355 1.308 3.459 0.168 RESID 59 (M): -1.186 0.565 0.703 -0.567 1.669 -0.974 RESID 60 (L): -3.500 0.529 0.568 -0.607 2.282 -0.564 RESID 61 (R): -1.116 -0.204 -0.697 0.792 -0.161 -0.342 RESID 62 (L): 1.231 -0.002 -0.685 0.126 -1.389 0.304 RESID 63 (I): -0.343 0.251 -0.342 0.307 0.598 -0.005 RESID 64 (G): 5.469 ----- -0.839 1.924 ----- 0.464 RESID 65 (K): -5.755 0.243 1.227 -1.179 1.454 0.352 RESID 66 (V): -0.512 -0.140 -1.197 0.892 -0.965 0.586 RESID 67 (D): -1.085 -0.182 0.213 -1.226 0.868 -0.404 RESID 68 (E): 4.714 0.118 -0.342 -1.044 0.546 0.882 RESID 69 (S): 0.682 0.093 -0.180 -0.620 0.716 0.170 RESID 70 (K): 1.807 0.179 -0.170 -1.038 -0.495 0.069 RESID 71 (K): 3.695 0.336 0.614 -0.357 1.623 -0.418 RESID 72 (R): 0.643 0.139 -0.575 -0.132 -0.194 -0.087 RESID 73 (K): 1.430 0.184 1.911 0.863 0.078 0.103 RESID 74 (D): 3.963 -0.202 0.574 0.649 -2.016 0.382 RESID 75 (N): -2.060 0.017 0.064 -0.624 -0.734 -0.310 RESID 76 (E): 1.399 -0.115 0.739 0.752 0.517 0.341 RESID 77 (G): -0.565 ----- 0.527 -0.565 ----- -0.045 RESID 78 (N): 3.346 0.244 0.411 -0.909 -0.227 0.611 RESID 79 (E): 2.969 -0.173 0.335 1.209 -0.229 0.329 RESID 80 (V): -2.531 0.206 -0.449 -1.720 0.804 -0.618 RESID 81 (V): 7.081 0.592 ----- -2.035 1.154 0.272 RESID 82 (P): ----- 0.022 -0.167 -0.263 0.096 ----- RESID 83 (K): -0.344 0.223 ----- -1.068 0.599 -0.003 RESID 84 (P): ----- -0.216 0.723 0.033 -0.048 ----- RESID 85 (Q): 0.212 -0.172 -0.464 -0.277 -0.443 0.079 RESID 86 (R): 1.092 0.413 0.283 -1.445 0.367 -0.013 RESID 87 (H): -3.005 0.110 -0.004 -0.934 2.241 -0.402 RESID 88 (M): 2.472 0.936 -0.131 -0.007 2.595 0.335 RESID 89 (F): -3.584 -0.095 -0.495 1.034 3.430 -0.248 RESID 90 (S): -4.089 0.802 -0.813 -1.066 1.461 0.068 RESID 91 (F): -4.336 0.177 -2.177 -0.149 2.941 0.450 RESID 92 (N): -6.929 0.276 0.738 -1.226 1.572 0.192 RESID 93 (N): 1.101 0.147 -0.327 -0.636 2.255 -0.138 RESID 94 (R): 4.714 -0.189 -0.784 0.190 0.039 0.439 RESID 95 (T): 1.421 -0.098 0.479 -0.457 -0.228 -0.227 RESID 96 (V): 0.107 0.155 -0.202 -0.593 0.648 0.045 RESID 97 (M): -0.465 1.185 -0.367 1.524 1.033 -0.757 RESID 98 (D): -2.177 0.026 0.555 0.383 -1.321 0.601 RESID 99 (N): 3.475 -0.076 0.896 1.152 -0.633 0.118 RESID 100 (I): -1.123 -0.395 -0.216 -0.765 -2.492 -0.398 RESID 101 (K): 0.829 -0.167 -1.476 0.761 0.748 0.683 RESID 102 (M): 2.569 -0.329 1.085 -0.008 0.022 0.563 RESID 103 (T): 0.187 -0.011 -0.237 0.260 -0.695 -0.030 RESID 104 (L): -1.847 -0.018 -0.979 -0.425 1.034 0.352 RESID 105 (Q): 2.398 -0.093 -0.120 1.124 0.821 0.965 RESID 106 (Q): -0.322 -0.008 0.066 0.064 -0.318 -0.517 RESID 107 (I): 0.820 -0.387 -0.667 0.908 1.258 0.262 RESID 108 (I): -3.471 2.435 0.887 0.945 1.818 0.263 RESID 109 (S): -1.458 0.319 -0.862 0.571 0.700 -0.432 RESID 110 (R): -0.513 -0.045 -0.251 0.017 -0.423 -0.743 RESID 111 (Y): -0.438 0.342 0.005 1.034 0.084 -0.929 RESID 112 (K): 2.445 0.214 -0.135 -0.103 0.561 0.582 RESID 113 (D): 0.311 0.160 -0.296 -0.752 0.222 -0.167 RESID 114 (A): 2.352 -0.005 -0.005 0.906 -0.642 0.308 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 109 Average Difference: 0.024 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 118 Average Difference: -0.114 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 109 Average Difference: 0.112 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 113 Average Difference: 0.125 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 108 Average Difference: -0.476 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 109 Average Difference: -0.033 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 114.057 -1.002 RESID 2 (S): HA 4.418 4.418 4.434 -0.016 RESID 2 (S): C 174.994 174.994 173.573 1.421 RESID 2 (S): CA 58.540 58.540 58.562 -0.022 RESID 2 (S): CB 63.748 63.748 63.517 0.231 RESID 2 (S): H 8.061 8.061 8.120 -0.059 RESID 3 (H): N 119.062 119.062 116.728 2.334 RESID 3 (H): HA 4.735 4.735 4.684 0.051 RESID 3 (H): C 173.417 173.417 173.356 0.061 RESID 3 (H): CA 55.304 55.304 55.767 -0.463 RESID 3 (H): CB 29.547 29.547 31.202 -1.655 RESID 3 (H): H 8.410 8.410 7.979 0.431 RESID 4 (S): N 113.520 113.520 113.807 -0.287 RESID 4 (S): HA 5.516 5.516 4.937 0.579 RESID 4 (S): C 173.602 173.602 172.939 0.663 RESID 4 (S): CA 57.005 57.005 57.586 -0.581 RESID 4 (S): CB 65.989 65.989 66.697 -0.708 RESID 4 (S): H 7.817 7.817 7.548 0.269 RESID 5 (G): N 106.959 106.959 105.985 0.974 RESID 5 (G): C 171.058 171.058 171.825 -0.767 RESID 5 (G): CA 45.471 45.471 45.680 -0.209 RESID 5 (G): H 8.356 8.356 8.720 -0.364 RESID 6 (A): N 125.264 125.264 123.484 1.780 RESID 6 (A): HA 4.961 4.961 4.514 0.447 RESID 6 (A): C 176.831 176.831 175.790 1.041 RESID 6 (A): CA 52.745 52.745 51.608 1.137 RESID 6 (A): CB 19.380 19.380 20.171 -0.791 RESID 6 (A): H 8.641 8.641 8.327 0.314 RESID 7 (A): N 119.937 119.937 122.777 -2.840 RESID 7 (A): HA 4.655 4.655 4.684 -0.029 RESID 7 (A): C 176.683 176.683 175.794 0.889 RESID 7 (A): CA 51.745 51.745 50.798 0.947 RESID 7 (A): CB 24.037 24.037 22.711 1.326 RESID 7 (A): H 8.370 8.370 7.853 0.517 RESID 8 (I): N 125.430 125.430 119.649 5.781 RESID 8 (I): HA 4.995 4.995 5.296 -0.301 RESID 8 (I): C 175.310 175.310 174.978 0.332 RESID 8 (I): CA 59.952 59.952 58.397 1.555 RESID 8 (I): CB 39.687 39.687 38.401 1.286 RESID 8 (I): H 9.349 9.349 8.523 0.826 RESID 9 (F): N 128.906 128.906 127.813 1.093 RESID 9 (F): HA 4.292 4.292 4.431 -0.139 RESID 9 (F): C 173.925 173.925 174.633 -0.708 RESID 9 (F): CA 56.271 56.271 55.468 0.803 RESID 9 (F): CB 39.567 39.567 40.081 -0.514 RESID 9 (F): H 8.450 8.450 8.736 -0.286 RESID 10 (E): N 126.509 126.509 127.174 -0.665 RESID 10 (E): HA 3.204 3.204 3.753 -0.549 RESID 10 (E): C 175.157 175.157 175.788 -0.631 RESID 10 (E): CA 56.779 56.779 57.186 -0.407 RESID 10 (E): CB 26.449 26.449 27.877 -1.428 RESID 10 (E): H 8.749 8.749 8.758 -0.009 RESID 11 (K): N 105.729 105.729 114.397 -8.668 RESID 11 (K): HA 3.403 3.403 3.999 -0.596 RESID 11 (K): C 175.543 175.543 175.291 0.252 RESID 11 (K): CA 58.554 58.554 57.654 0.900 RESID 11 (K): CB 30.177 30.177 32.305 -2.128 RESID 11 (K): H 7.931 7.931 8.508 -0.577 RESID 12 (V): N 123.753 123.753 119.998 3.755 RESID 12 (V): HA 4.417 4.417 4.333 0.084 RESID 12 (V): C 175.120 175.120 175.034 0.086 RESID 12 (V): CA 61.772 61.772 61.063 0.709 RESID 12 (V): CB 34.281 34.281 34.366 -0.085 RESID 12 (V): H 7.901 7.901 7.299 0.602 RESID 13 (S): N 121.941 121.941 119.188 2.753 RESID 13 (S): HA 4.627 4.627 5.124 -0.497 RESID 13 (S): C 175.339 175.339 174.226 1.113 RESID 13 (S): CA 59.813 59.813 57.113 2.700 RESID 13 (S): CB 63.763 63.763 64.449 -0.686 RESID 13 (S): H 8.876 8.876 8.604 0.272 RESID 14 (G): N 113.199 113.199 114.154 -0.955 RESID 14 (G): C 172.742 172.742 172.847 -0.105 RESID 14 (G): CA 46.520 46.520 44.376 2.144 RESID 14 (G): H 8.277 8.277 8.679 -0.402 RESID 15 (I): N 123.240 123.240 120.015 3.225 RESID 15 (I): HA 4.810 4.810 4.480 0.330 RESID 15 (I): C 175.370 175.370 174.390 0.980 RESID 15 (I): CA 59.320 59.320 59.059 0.262 RESID 15 (I): CB 41.606 41.606 41.547 0.059 RESID 15 (I): H 8.298 8.298 8.289 0.009 RESID 16 (I): N 127.865 127.865 126.226 1.639 RESID 16 (I): HA 5.000 5.000 4.568 0.432 RESID 16 (I): C 173.119 173.119 174.084 -0.965 RESID 16 (I): CA 59.755 59.755 59.637 0.118 RESID 16 (I): CB 41.868 41.868 40.833 1.035 RESID 16 (I): H 9.428 9.428 9.009 0.419 RESID 17 (A): N 127.742 127.742 129.595 -1.853 RESID 17 (A): HA 5.074 5.074 4.854 0.220 RESID 17 (A): C 176.203 176.203 176.041 0.162 RESID 17 (A): CA 51.391 51.391 51.044 0.347 RESID 17 (A): CB 22.190 22.190 21.590 0.601 RESID 17 (A): H 8.966 8.966 8.063 0.903 RESID 18 (I): N 122.269 122.269 124.630 -2.361 RESID 18 (I): HA 4.621 4.621 4.200 0.421 RESID 18 (I): C 174.306 174.306 175.624 -1.318 RESID 18 (I): CA 60.500 60.500 61.300 -0.799 RESID 18 (I): CB 39.147 39.147 39.386 -0.239 RESID 18 (I): H 8.672 8.672 8.202 0.470 RESID 19 (N): N 127.575 127.575 125.123 2.452 RESID 19 (N): HA 5.062 5.062 4.771 0.291 RESID 19 (N): C 174.730 174.730 174.792 -0.062 RESID 19 (N): CA 51.729 51.729 52.346 -0.617 RESID 19 (N): CB 39.496 39.496 39.978 -0.482 RESID 19 (N): H 9.350 9.350 8.870 0.480 RESID 20 (E): N 121.547 121.547 123.849 -2.302 RESID 20 (E): HA 4.677 4.677 4.196 0.481 RESID 20 (E): C 176.091 176.091 175.960 0.131 RESID 20 (E): CA 55.802 55.802 56.939 -1.137 RESID 20 (E): CB 30.672 30.672 29.819 0.853 RESID 20 (E): H 9.037 9.037 8.192 0.845 RESID 21 (D): N 121.086 121.086 116.513 4.573 RESID 21 (D): HA 4.629 4.629 4.563 0.066 RESID 21 (D): C 175.651 175.651 176.158 -0.507 RESID 21 (D): CA 55.499 55.499 54.694 0.805 RESID 21 (D): CB 40.550 40.550 41.002 -0.452 RESID 21 (D): H 8.706 8.706 7.992 0.714 RESID 22 (V): N 113.108 113.108 116.768 -3.660 RESID 22 (V): HA 4.316 4.316 4.406 -0.090 RESID 22 (V): C 173.407 173.407 175.014 -1.607 RESID 22 (V): CA 59.153 59.153 60.092 -0.939 RESID 22 (V): CB 34.029 34.029 33.502 0.527 RESID 22 (V): H 6.819 6.819 7.247 -0.428 RESID 23 (S): N 115.009 115.009 112.910 2.099 RESID 23 (S): HA 4.735 4.735 4.651 0.084 RESID 23 (S): CA 53.848 53.848 57.356 -3.508 RESID 23 (S): CB 64.810 64.810 62.884 1.926 RESID 23 (S): H 8.032 8.032 8.175 -0.143 RESID 24 (P): HA 4.784 4.784 4.341 0.443 RESID 24 (P): C 174.825 174.825 175.918 -1.093 RESID 24 (P): CA 62.848 62.848 61.997 0.851 RESID 24 (P): CB 34.801 34.801 31.884 2.917 RESID 25 (A): N 120.477 120.477 121.575 -1.098 RESID 25 (A): HA 4.515 4.515 4.318 0.197 RESID 25 (A): C 175.878 175.878 176.783 -0.905 RESID 25 (A): CA 52.608 52.608 52.181 0.427 RESID 25 (A): CB 20.454 20.454 20.248 0.206 RESID 25 (A): H 8.013 8.013 8.211 -0.198 RESID 26 (E): N 115.417 115.417 114.668 0.749 RESID 26 (E): HA 5.071 5.071 5.142 -0.071 RESID 26 (E): C 174.599 174.599 174.719 -0.120 RESID 26 (E): CA 53.987 53.987 55.077 -1.090 RESID 26 (E): CB 34.265 34.265 33.228 1.037 RESID 26 (E): H 7.821 7.821 8.004 -0.183 RESID 27 (L): N 124.622 124.622 121.237 3.385 RESID 27 (L): HA 5.038 5.038 5.288 -0.250 RESID 27 (L): C 174.704 174.704 175.459 -0.755 RESID 27 (L): CA 53.757 53.757 53.254 0.503 RESID 27 (L): CB 45.646 45.646 44.755 0.891 RESID 27 (L): H 8.863 8.863 9.057 -0.194 RESID 28 (T): N 121.755 121.755 118.325 3.430 RESID 28 (T): HA 5.152 5.152 5.027 0.125 RESID 28 (T): C 172.573 172.573 173.225 -0.652 RESID 28 (T): CA 61.452 61.452 62.453 -1.001 RESID 28 (T): CB 71.480 71.480 70.256 1.224 RESID 28 (T): H 9.276 9.276 8.861 0.415 RESID 29 (W): N 128.764 128.764 131.222 -2.458 RESID 29 (W): HA 5.448 5.448 5.170 0.278 RESID 29 (W): C 173.881 173.881 174.580 -0.699 RESID 29 (W): CA 55.790 55.790 56.082 -0.292 RESID 29 (W): CB 32.330 32.330 31.305 1.025 RESID 29 (W): H 9.383 9.383 9.526 -0.143 RESID 30 (R): N 126.417 126.417 127.369 -0.952 RESID 30 (R): HA 4.807 4.807 4.767 0.040 RESID 30 (R): C 174.712 174.712 175.616 -0.904 RESID 30 (R): CA 53.468 53.468 53.369 0.099 RESID 30 (R): CB 33.818 33.818 32.697 1.121 RESID 30 (R): H 7.579 7.579 9.091 -1.512 RESID 31 (S): N 118.415 118.415 119.622 -1.207 RESID 31 (S): HA 4.480 4.480 3.820 0.660 RESID 31 (S): C 176.360 176.360 175.456 0.904 RESID 31 (S): CA 58.070 58.070 59.718 -1.648 RESID 31 (S): CB 64.272 64.272 63.420 0.852 RESID 31 (S): H 8.078 8.078 8.666 -0.588 RESID 32 (T): N 119.175 119.175 117.604 1.571 RESID 32 (T): HA 3.847 3.847 4.133 -0.286 RESID 32 (T): C 175.602 175.602 175.601 0.001 RESID 32 (T): CA 66.265 66.265 65.400 0.865 RESID 32 (T): CB 68.557 68.557 68.962 -0.405 RESID 32 (T): H 8.520 8.520 8.292 0.228 RESID 33 (D): N 117.286 117.286 119.883 -2.597 RESID 33 (D): HA 4.617 4.617 4.644 -0.027 RESID 33 (D): C 177.056 177.056 176.554 0.502 RESID 33 (D): CA 54.225 54.225 54.695 -0.470 RESID 33 (D): CB 40.878 40.878 41.051 -0.173 RESID 33 (D): H 8.223 8.223 8.340 -0.117 RESID 34 (G): N 109.197 109.197 107.109 2.088 RESID 34 (G): C 173.762 173.762 174.524 -0.762 RESID 34 (G): CA 45.399 45.399 45.105 0.294 RESID 34 (G): H 7.914 7.914 7.848 0.066 RESID 35 (D): N 118.081 118.081 119.448 -1.367 RESID 35 (D): HA 4.519 4.519 4.602 -0.083 RESID 35 (D): C 175.366 175.366 176.831 -1.465 RESID 35 (D): CA 54.860 54.860 55.753 -0.893 RESID 35 (D): CB 40.973 40.973 41.179 -0.206 RESID 35 (D): H 8.238 8.238 8.606 -0.368 RESID 36 (K): N 120.362 120.362 116.520 3.842 RESID 36 (K): HA 4.834 4.834 4.402 0.432 RESID 36 (K): C 174.568 174.568 173.722 0.846 RESID 36 (K): CA 55.536 55.536 55.560 -0.024 RESID 36 (K): CB 35.779 35.779 34.975 0.804 RESID 36 (K): H 7.749 7.749 7.725 0.024 RESID 37 (V): N 121.758 121.758 119.817 1.941 RESID 37 (V): HA 5.271 5.271 5.104 0.167 RESID 37 (V): C 175.209 175.209 173.921 1.288 RESID 37 (V): CA 60.263 60.263 60.429 -0.166 RESID 37 (V): CB 35.983 35.983 34.701 1.282 RESID 37 (V): H 8.526 8.526 8.352 0.174 RESID 38 (H): N 126.087 126.087 126.558 -0.471 RESID 38 (H): HA 5.021 5.021 4.970 0.051 RESID 38 (H): C 173.116 173.116 174.607 -1.491 RESID 38 (H): CA 55.808 55.808 54.727 1.081 RESID 38 (H): CB 32.983 32.983 32.109 0.874 RESID 38 (H): H 9.633 9.633 9.471 0.162 RESID 39 (T): N 124.455 124.455 120.233 4.222 RESID 39 (T): HA 5.155 5.155 5.129 0.026 RESID 39 (T): C 173.102 173.102 173.673 -0.571 RESID 39 (T): CA 61.637 61.637 61.825 -0.188 RESID 39 (T): CB 70.716 70.716 69.986 0.730 RESID 39 (T): H 8.415 8.415 8.692 -0.277 RESID 40 (V): N 126.066 126.066 125.034 1.032 RESID 40 (V): HA 3.953 3.953 4.200 -0.247 RESID 40 (V): C 174.693 174.693 173.894 0.799 RESID 40 (V): CA 60.348 60.348 60.704 -0.356 RESID 40 (V): CB 34.274 34.274 36.496 -2.222 RESID 40 (V): H 9.387 9.387 9.343 0.044 RESID 41 (V): N 129.775 129.775 128.581 1.194 RESID 41 (V): HA 3.988 3.988 4.521 -0.533 RESID 41 (V): C 179.424 179.424 176.526 2.898 RESID 41 (V): CA 63.744 63.744 60.686 3.058 RESID 41 (V): CB 30.951 30.951 31.245 -0.294 RESID 41 (V): H 9.021 9.021 8.724 0.297 RESID 42 (L): N 129.645 129.645 128.489 1.156 RESID 42 (L): HA 3.973 3.973 4.078 -0.105 RESID 42 (L): C 176.259 176.259 177.982 -1.723 RESID 42 (L): CA 58.643 58.643 57.636 1.007 RESID 42 (L): CB 40.828 40.828 41.244 -0.416 RESID 42 (L): H 9.147 9.147 8.652 0.495 RESID 43 (S): N 110.158 110.158 111.694 -1.536 RESID 43 (S): HA 4.310 4.310 4.239 0.071 RESID 43 (S): C 175.263 175.263 175.961 -0.698 RESID 43 (S): CA 59.620 59.620 60.494 -0.874 RESID 43 (S): CB 61.543 61.543 63.550 -2.007 RESID 43 (S): H 7.006 7.006 8.103 -1.097 RESID 44 (T): N 110.206 110.206 113.410 -3.204 RESID 44 (T): HA 4.504 4.504 4.223 0.281 RESID 44 (T): C 173.489 173.489 176.097 -2.608 RESID 44 (T): CA 62.024 62.024 64.148 -2.124 RESID 44 (T): CB 69.805 69.805 69.156 0.649 RESID 44 (T): H 7.571 7.571 7.787 -0.216 RESID 45 (I): N 120.322 120.322 124.666 -4.344 RESID 45 (I): HA 4.267 4.267 4.164 0.103 RESID 45 (I): C 174.103 174.103 176.254 -2.151 RESID 45 (I): CA 57.970 57.970 61.405 -3.435 RESID 45 (I): CB 36.560 36.560 35.820 0.740 RESID 45 (I): H 6.975 6.975 8.026 -1.051 RESID 46 (D): N 126.492 126.492 127.567 -1.075 RESID 46 (D): HA 4.711 4.711 4.362 0.349 RESID 46 (D): C 175.431 175.431 175.565 -0.134 RESID 46 (D): CA 54.833 54.833 56.537 -1.704 RESID 46 (D): CB 44.535 44.535 41.773 2.762 RESID 46 (D): H 9.262 9.262 8.834 0.428 RESID 47 (K): N 112.726 112.726 113.536 -0.810 RESID 47 (K): HA 4.707 4.707 4.463 0.244 RESID 47 (K): C 172.673 172.673 173.871 -1.198 RESID 47 (K): CA 54.821 54.821 55.559 -0.738 RESID 47 (K): CB 36.609 36.609 34.494 2.115 RESID 47 (K): H 7.572 7.572 7.388 0.184 RESID 48 (L): N 124.840 124.840 122.988 1.852 RESID 48 (L): HA 5.051 5.051 4.968 0.083 RESID 48 (L): C 173.965 173.965 175.707 -1.742 RESID 48 (L): CA 53.020 53.020 54.253 -1.233 RESID 48 (L): CB 45.564 45.564 43.394 2.170 RESID 48 (L): H 9.013 9.013 8.436 0.577 RESID 49 (Q): N 121.648 121.648 126.461 -4.813 RESID 49 (Q): HA 5.518 5.518 4.720 0.798 RESID 49 (Q): C 174.700 174.700 173.823 0.877 RESID 49 (Q): CA 53.599 53.599 54.491 -0.892 RESID 49 (Q): CB 34.026 34.026 32.993 1.033 RESID 49 (Q): H 9.260 9.260 9.349 -0.089 RESID 50 (A): N 122.020 122.020 125.474 -3.454 RESID 50 (A): HA 5.747 5.747 5.087 0.660 RESID 50 (A): C 177.167 177.167 176.628 0.539 RESID 50 (A): CA 50.592 50.592 50.971 -0.380 RESID 50 (A): CB 24.363 24.363 22.247 2.116 RESID 50 (A): H 9.286 9.286 8.352 0.934 RESID 51 (T): N 114.222 114.222 115.765 -1.543 RESID 51 (T): HA 4.735 4.735 4.298 0.437 RESID 51 (T): CA 59.228 59.228 61.317 -2.089 RESID 51 (T): CB 67.954 67.954 67.990 -0.036 RESID 51 (T): H 8.340 8.340 8.770 -0.430 RESID 52 (P): HA 4.570 4.570 4.455 0.115 RESID 52 (P): C 178.621 178.621 177.408 1.213 RESID 52 (P): CA 62.428 62.428 62.481 -0.053 RESID 52 (P): CB 32.719 32.719 32.819 -0.100 RESID 53 (A): N 126.566 126.566 123.382 3.184 RESID 53 (A): HA 4.055 4.055 4.090 -0.035 RESID 53 (A): C 177.578 177.578 179.508 -1.930 RESID 53 (A): CA 54.820 54.820 54.697 0.124 RESID 53 (A): CB 17.857 17.857 18.701 -0.844 RESID 53 (A): H 9.109 9.109 8.505 0.604 RESID 54 (S): N 107.184 107.184 111.731 -4.547 RESID 54 (S): HA 4.235 4.235 4.302 -0.067 RESID 54 (S): C 174.838 174.838 174.655 0.183 RESID 54 (S): CA 58.116 58.116 59.709 -1.593 RESID 54 (S): CB 63.021 63.021 63.083 -0.062 RESID 54 (S): H 7.595 7.595 8.309 -0.714 RESID 55 (S): N 117.098 117.098 116.180 0.918 RESID 55 (S): HA 4.484 4.484 4.562 -0.078 RESID 55 (S): C 174.833 174.833 174.986 -0.153 RESID 55 (S): CA 57.510 57.510 56.722 0.788 RESID 55 (S): CB 64.121 64.121 63.692 0.429 RESID 55 (S): H 7.613 7.613 7.295 0.318 RESID 56 (E): N 125.258 125.258 127.320 -2.062 RESID 56 (E): HA 4.129 4.129 4.059 0.070 RESID 56 (E): C 177.852 177.852 176.784 1.068 RESID 56 (E): CA 57.612 57.612 57.772 -0.160 RESID 56 (E): CB 29.424 29.424 29.655 -0.231 RESID 56 (E): H 8.849 8.849 8.826 0.023 RESID 57 (K): N 119.058 119.058 119.023 0.035 RESID 57 (K): HA 4.299 4.299 4.183 0.116 RESID 57 (K): C 175.699 175.699 175.986 -0.287 RESID 57 (K): CA 55.645 55.645 56.007 -0.362 RESID 57 (K): CB 33.270 33.270 32.316 0.953 RESID 57 (K): H 8.060 8.060 7.344 0.716 RESID 58 (M): N 123.967 123.967 125.939 -1.972 RESID 58 (M): HA 4.345 4.345 4.666 -0.321 RESID 58 (M): C 174.213 174.213 175.115 -0.902 RESID 58 (M): CA 55.170 55.170 55.045 0.125 RESID 58 (M): CB 35.330 35.330 33.315 2.015 RESID 58 (M): H 8.828 8.828 8.732 0.096 RESID 59 (M): N 120.929 120.929 121.732 -0.803 RESID 59 (M): HA 5.905 5.905 5.224 0.681 RESID 59 (M): C 174.521 174.521 173.932 0.589 RESID 59 (M): CA 55.038 55.038 55.387 -0.349 RESID 59 (M): CB 39.549 39.549 37.548 2.001 RESID 59 (M): H 8.528 8.528 8.985 -0.457 RESID 60 (L): N 117.623 117.623 121.698 -4.075 RESID 60 (L): HA 5.665 5.665 5.004 0.661 RESID 60 (L): C 175.763 175.763 175.125 0.638 RESID 60 (L): CA 53.185 53.185 53.792 -0.607 RESID 60 (L): CB 47.561 47.561 44.855 2.706 RESID 60 (L): H 9.052 9.052 9.350 -0.298 RESID 61 (R): N 120.407 120.407 121.862 -1.455 RESID 61 (R): HA 5.471 5.471 5.778 -0.307 RESID 61 (R): C 173.286 173.286 174.025 -0.739 RESID 61 (R): CA 54.931 54.931 54.288 0.643 RESID 61 (R): CB 35.335 35.335 35.511 -0.176 RESID 61 (R): H 9.180 9.180 9.488 -0.308 RESID 62 (L): N 126.471 126.471 125.072 1.399 RESID 62 (L): HA 5.198 5.198 5.177 0.021 RESID 62 (L): C 175.447 175.447 176.112 -0.665 RESID 62 (L): CA 54.408 54.408 54.355 0.053 RESID 62 (L): CB 43.433 43.433 44.878 -1.445 RESID 62 (L): H 9.203 9.203 8.973 0.230 RESID 63 (I): N 123.282 123.282 123.284 -0.002 RESID 63 (I): HA 4.697 4.697 4.482 0.215 RESID 63 (I): C 176.525 176.525 176.991 -0.466 RESID 63 (I): CA 59.676 59.676 59.439 0.237 RESID 63 (I): CB 38.705 38.705 37.841 0.864 RESID 63 (I): H 8.983 8.983 8.952 0.031 RESID 64 (G): N 115.647 115.647 110.614 5.033 RESID 64 (G): C 172.300 172.300 172.676 -0.376 RESID 64 (G): CA 45.662 45.662 43.444 2.218 RESID 64 (G): H 9.372 9.372 8.719 0.653 RESID 65 (K): N 119.107 119.107 119.886 -0.779 RESID 65 (K): HA 4.306 4.306 4.417 -0.111 RESID 65 (K): C 177.404 177.404 175.643 1.761 RESID 65 (K): CA 56.501 56.501 55.462 1.039 RESID 65 (K): CB 34.418 34.418 33.271 1.147 RESID 65 (K): H 8.289 8.289 8.335 -0.046 RESID 66 (V): N 122.231 122.231 125.366 -3.135 RESID 66 (V): HA 4.079 4.079 4.171 -0.092 RESID 66 (V): C 175.253 175.253 175.685 -0.432 RESID 66 (V): CA 62.136 62.136 61.884 0.252 RESID 66 (V): CB 33.284 33.284 33.092 0.192 RESID 66 (V): H 8.607 8.607 8.244 0.363 RESID 67 (D): N 125.538 125.538 123.606 1.932 RESID 67 (D): HA 4.699 4.699 4.816 -0.117 RESID 67 (D): C 176.601 176.601 174.471 2.130 RESID 67 (D): CA 53.058 53.058 53.930 -0.872 RESID 67 (D): CB 40.872 40.872 41.170 -0.298 RESID 67 (D): H 8.457 8.457 8.350 0.107 RESID 68 (E): N 124.433 124.433 117.950 6.483 RESID 68 (E): HA 4.124 4.124 3.984 0.140 RESID 68 (E): C 177.344 177.344 175.496 1.848 RESID 68 (E): CA 57.635 57.635 57.596 0.039 RESID 68 (E): CB 29.680 29.680 28.821 0.859 RESID 68 (E): H 8.712 8.712 8.591 0.121 RESID 69 (S): N 115.596 115.596 112.151 3.445 RESID 69 (S): HA 4.328 4.328 4.372 -0.044 RESID 69 (S): C 175.180 175.180 175.789 -0.609 RESID 69 (S): CA 60.146 60.146 59.459 0.688 RESID 69 (S): CB 63.383 63.383 63.495 -0.112 RESID 69 (S): H 8.467 8.467 8.245 0.222 RESID 70 (K): N 121.738 121.738 122.137 -0.399 RESID 70 (K): HA 4.406 4.406 4.095 0.311 RESID 70 (K): C 176.165 176.165 175.835 0.330 RESID 70 (K): CA 55.410 55.410 56.710 -1.300 RESID 70 (K): CB 32.500 32.500 32.646 -0.146 RESID 70 (K): H 7.675 7.675 8.097 -0.422 RESID 71 (K): N 121.087 121.087 115.940 5.147 RESID 71 (K): HA 4.408 4.408 4.155 0.253 RESID 71 (K): C 176.134 176.134 175.567 0.567 RESID 71 (K): CA 56.605 56.605 56.785 -0.180 RESID 71 (K): CB 33.283 33.283 30.902 2.381 RESID 71 (K): H 7.739 7.739 8.311 -0.572 RESID 72 (R): N 122.147 122.147 121.958 0.189 RESID 72 (R): HA 4.584 4.584 4.644 -0.060 RESID 72 (R): C 175.217 175.217 175.869 -0.652 RESID 72 (R): CA 55.041 55.041 54.199 0.842 RESID 72 (R): CB 32.354 32.354 31.888 0.466 RESID 72 (R): H 8.402 8.402 8.879 -0.477 RESID 73 (K): N 121.242 121.242 125.752 -4.510 RESID 73 (K): HA 4.899 4.899 4.217 0.682 RESID 73 (K): C 176.966 176.966 175.934 1.032 RESID 73 (K): CA 55.365 55.365 56.660 -1.295 RESID 73 (K): CB 34.631 34.631 32.872 1.759 RESID 73 (K): H 8.386 8.386 8.566 -0.180 RESID 74 (D): N 122.007 122.007 120.585 1.422 RESID 74 (D): HA 4.651 4.651 4.718 -0.067 RESID 74 (D): C 177.401 177.401 177.573 -0.172 RESID 74 (D): CA 52.840 52.840 53.384 -0.544 RESID 74 (D): CB 41.008 41.008 41.949 -0.941 RESID 74 (D): H 8.559 8.559 8.256 0.303 RESID 75 (N): N 116.263 116.263 117.525 -1.262 RESID 75 (N): HA 4.535 4.535 4.570 -0.035 RESID 75 (N): C 175.944 175.944 175.510 0.434 RESID 75 (N): CA 54.877 54.877 54.837 0.040 RESID 75 (N): CB 38.110 38.110 38.426 -0.316 RESID 75 (N): H 8.414 8.414 8.501 -0.087 RESID 76 (E): N 118.940 118.940 117.008 1.932 RESID 76 (E): HA 4.393 4.393 4.401 -0.008 RESID 76 (E): C 176.512 176.512 176.074 0.438 RESID 76 (E): CA 56.166 56.166 55.594 0.572 RESID 76 (E): CB 30.010 30.010 29.786 0.224 RESID 76 (E): H 8.133 8.133 8.001 0.132 RESID 77 (G): N 108.056 108.056 109.597 -1.541 RESID 77 (G): C 174.193 174.193 174.406 -0.213 RESID 77 (G): CA 45.287 45.287 45.828 -0.541 RESID 77 (G): H 8.083 8.083 7.684 0.399 RESID 78 (N): N 119.896 119.896 116.965 2.931 RESID 78 (N): HA 4.742 4.742 4.616 0.126 RESID 78 (N): C 175.006 175.006 175.049 -0.043 RESID 78 (N): CA 52.827 52.827 52.922 -0.095 RESID 78 (N): CB 38.996 38.996 38.384 0.612 RESID 78 (N): H 8.537 8.537 8.218 0.319 RESID 79 (E): N 121.648 121.648 116.192 5.456 RESID 79 (E): HA 4.471 4.471 3.981 0.490 RESID 79 (E): C 176.268 176.268 175.036 1.232 RESID 79 (E): CA 56.610 56.610 56.838 -0.228 RESID 79 (E): CB 30.307 30.307 27.999 2.308 RESID 79 (E): H 8.674 8.674 8.012 0.662 RESID 80 (V): N 124.083 124.083 121.700 2.383 RESID 80 (V): HA 4.248 4.248 4.340 -0.092 RESID 80 (V): C 175.537 175.537 175.261 0.276 RESID 80 (V): CA 61.465 61.465 60.408 1.057 RESID 80 (V): CB 33.553 33.553 34.739 -1.187 RESID 80 (V): H 8.554 8.554 8.400 0.154 RESID 81 (V): N 126.640 126.640 124.476 2.164 RESID 81 (V): HA 4.427 4.427 4.314 0.113 RESID 81 (V): CA 59.605 59.605 58.848 0.757 RESID 81 (V): CB 32.876 32.876 31.240 1.636 RESID 81 (V): H 8.390 8.390 8.464 -0.074 RESID 82 (P): HA 4.427 4.427 4.284 0.143 RESID 82 (P): C 176.034 176.034 176.584 -0.550 RESID 82 (P): CA 62.710 62.710 63.085 -0.375 RESID 82 (P): CB 32.352 32.352 32.091 0.261 RESID 83 (K): N 121.719 121.719 121.542 0.177 RESID 83 (K): HA 4.548 4.548 4.094 0.454 RESID 83 (K): CA 53.856 53.856 56.339 -2.483 RESID 83 (K): CB 32.330 32.330 31.877 0.453 RESID 83 (K): H 8.308 8.308 8.283 0.025 RESID 84 (P): HA 4.296 4.296 4.454 -0.158 RESID 84 (P): C 176.773 176.773 175.979 0.794 RESID 84 (P): CA 62.556 62.556 62.413 0.143 RESID 84 (P): CB 32.618 32.618 32.403 0.215 RESID 85 (Q): N 121.395 121.395 118.045 3.350 RESID 85 (Q): HA 4.141 4.141 3.948 0.193 RESID 85 (Q): C 174.940 174.940 175.844 -0.904 RESID 85 (Q): CA 56.062 56.062 57.749 -1.687 RESID 85 (Q): CB 29.730 29.730 29.126 0.604 RESID 85 (Q): H 8.464 8.464 8.376 0.088 RESID 86 (R): N 121.035 121.035 119.372 1.663 RESID 86 (R): HA 5.127 5.127 4.642 0.485 RESID 86 (R): C 175.052 175.052 174.654 0.398 RESID 86 (R): CA 54.534 54.534 56.118 -1.584 RESID 86 (R): CB 33.333 33.333 33.141 0.192 RESID 86 (R): H 8.248 8.248 8.393 -0.145 RESID 87 (H): N 120.780 120.780 123.979 -3.199 RESID 87 (H): HA 4.682 4.682 4.607 0.075 RESID 87 (H): C 173.558 173.558 173.811 -0.253 RESID 87 (H): CA 54.192 54.192 54.801 -0.609 RESID 87 (H): CB 33.054 33.054 30.977 2.078 RESID 87 (H): H 8.659 8.659 9.014 -0.355 RESID 88 (M): N 126.780 126.780 123.328 3.452 RESID 88 (M): HA 5.283 5.283 4.373 0.910 RESID 88 (M): C 173.297 173.297 173.629 -0.332 RESID 88 (M): CA 54.835 54.835 54.998 -0.163 RESID 88 (M): CB 35.794 35.794 34.073 1.721 RESID 88 (M): H 8.710 8.710 8.236 0.474 RESID 89 (F): N 122.543 122.543 123.648 -1.105 RESID 89 (F): HA 5.195 5.195 5.383 -0.188 RESID 89 (F): C 174.410 174.410 174.853 -0.443 RESID 89 (F): CA 56.379 56.379 55.925 0.454 RESID 89 (F): CB 44.189 44.189 41.830 2.359 RESID 89 (F): H 8.969 8.969 9.303 -0.334 RESID 90 (S): N 116.192 116.192 120.632 -4.440 RESID 90 (S): HA 5.696 5.696 4.870 0.826 RESID 90 (S): C 173.030 173.030 174.173 -1.143 RESID 90 (S): CA 56.771 56.771 58.386 -1.615 RESID 90 (S): CB 64.961 64.961 63.446 1.515 RESID 90 (S): H 8.657 8.657 8.687 -0.030 RESID 91 (F): N 120.710 120.710 125.332 -4.622 RESID 91 (F): HA 4.887 4.887 4.672 0.215 RESID 91 (F): C 174.442 174.442 175.572 -1.130 RESID 91 (F): CA 57.425 57.425 57.482 -0.057 RESID 91 (F): CB 43.392 43.392 40.575 2.817 RESID 91 (F): H 9.001 9.001 8.579 0.422 RESID 92 (N): N 115.967 115.967 119.923 -3.956 RESID 92 (N): HA 5.107 5.107 4.785 0.322 RESID 92 (N): C 174.835 174.835 173.840 0.995 RESID 92 (N): CA 52.251 52.251 53.090 -0.839 RESID 92 (N): CB 39.889 39.889 39.148 0.741 RESID 92 (N): H 9.093 9.093 8.774 0.319 RESID 93 (N): N 118.401 118.401 116.401 2.000 RESID 93 (N): HA 4.922 4.922 4.804 0.118 RESID 93 (N): C 174.524 174.524 174.708 -0.184 RESID 93 (N): CA 53.013 53.013 53.496 -0.483 RESID 93 (N): CB 41.761 41.761 40.085 1.676 RESID 93 (N): H 7.252 7.252 7.748 -0.496 RESID 94 (R): N 129.175 129.175 123.569 5.606 RESID 94 (R): HA 3.865 3.865 4.102 -0.237 RESID 94 (R): C 176.797 176.797 177.569 -0.772 RESID 94 (R): CA 59.483 59.483 58.895 0.588 RESID 94 (R): CB 30.129 30.129 30.164 -0.035 RESID 94 (R): H 9.309 9.309 8.821 0.488 RESID 95 (T): N 115.594 115.594 115.568 0.026 RESID 95 (T): HA 4.021 4.021 4.174 -0.153 RESID 95 (T): C 176.735 176.735 176.560 0.175 RESID 95 (T): CA 66.430 66.430 66.566 -0.136 RESID 95 (T): CB 68.357 68.357 68.499 -0.141 RESID 95 (T): H 7.973 7.973 8.177 -0.204 RESID 96 (V): N 121.833 121.833 121.001 0.832 RESID 96 (V): HA 3.783 3.783 3.703 0.080 RESID 96 (V): C 177.561 177.561 178.396 -0.835 RESID 96 (V): CA 66.125 66.125 66.446 -0.321 RESID 96 (V): CB 32.201 32.201 30.776 1.425 RESID 96 (V): H 7.565 7.565 7.557 0.008 RESID 97 (M): N 117.429 117.429 118.547 -1.118 RESID 97 (M): HA 4.551 4.551 3.876 0.675 RESID 97 (M): C 177.257 177.257 178.494 -1.237 RESID 97 (M): CA 59.753 59.753 59.218 0.534 RESID 97 (M): CB 32.515 32.515 31.460 1.055 RESID 97 (M): H 7.336 7.336 8.006 -0.670 RESID 98 (D): N 118.159 118.159 119.128 -0.969 RESID 98 (D): HA 4.315 4.315 4.339 -0.024 RESID 98 (D): C 178.771 178.771 178.053 0.718 RESID 98 (D): CA 57.604 57.604 57.291 0.313 RESID 98 (D): CB 39.664 39.664 40.719 -1.055 RESID 98 (D): H 8.712 8.712 8.110 0.602 RESID 99 (N): N 120.354 120.354 117.344 3.010 RESID 99 (N): HA 4.480 4.480 4.620 -0.140 RESID 99 (N): C 178.232 178.232 177.698 0.534 RESID 99 (N): CA 56.300 56.300 55.874 0.426 RESID 99 (N): CB 38.448 38.448 39.701 -1.253 RESID 99 (N): H 8.084 8.084 7.699 0.385 RESID 100 (I): N 120.990 120.990 121.552 -0.562 RESID 100 (I): HA 3.637 3.637 3.822 -0.185 RESID 100 (I): C 177.463 177.463 177.612 -0.149 RESID 100 (I): CA 62.773 62.773 64.874 -2.101 RESID 100 (I): CB 35.467 35.467 37.135 -1.668 RESID 100 (I): H 8.017 8.017 9.022 -1.005 RESID 101 (K): N 120.814 120.814 120.168 0.646 RESID 101 (K): HA 3.635 3.635 3.855 -0.220 RESID 101 (K): C 177.365 177.365 179.249 -1.884 RESID 101 (K): CA 60.636 60.636 59.961 0.675 RESID 101 (K): CB 32.991 32.991 32.015 0.976 RESID 101 (K): H 8.944 8.944 8.164 0.780 RESID 102 (M): N 116.514 116.514 115.294 1.220 RESID 102 (M): HA 4.209 4.209 4.534 -0.325 RESID 102 (M): C 178.925 178.925 178.355 0.570 RESID 102 (M): CA 58.720 58.720 58.640 0.080 RESID 102 (M): CB 32.299 32.299 32.656 -0.357 RESID 102 (M): H 8.123 8.123 7.652 0.471 RESID 103 (T): N 118.583 118.583 117.275 1.308 RESID 103 (T): HA 3.882 3.882 4.176 -0.294 RESID 103 (T): C 176.474 176.474 176.232 0.242 RESID 103 (T): CA 66.489 66.489 66.677 -0.188 RESID 103 (T): CB 67.864 67.864 68.744 -0.880 RESID 103 (T): H 7.768 7.768 7.530 0.238 RESID 104 (L): N 119.575 119.575 122.096 -2.521 RESID 104 (L): HA 3.882 3.882 3.960 -0.078 RESID 104 (L): C 177.935 177.935 178.467 -0.532 RESID 104 (L): CA 57.976 57.976 58.794 -0.818 RESID 104 (L): CB 42.322 42.322 41.525 0.797 RESID 104 (L): H 8.537 8.537 8.811 -0.274 RESID 105 (Q): N 119.463 119.463 116.723 2.740 RESID 105 (Q): HA 3.709 3.709 3.841 -0.132 RESID 105 (Q): C 178.507 178.507 178.484 0.023 RESID 105 (Q): CA 59.740 59.740 58.699 1.041 RESID 105 (Q): CB 28.639 28.639 27.799 0.840 RESID 105 (Q): H 8.736 8.736 7.851 0.885 RESID 106 (Q): N 118.984 118.984 118.953 0.031 RESID 106 (Q): HA 3.976 3.976 4.043 -0.067 RESID 106 (Q): C 178.454 178.454 178.578 -0.124 RESID 106 (Q): CA 59.018 59.018 59.000 0.018 RESID 106 (Q): CB 28.452 28.452 28.724 -0.272 RESID 106 (Q): H 7.689 7.689 7.771 -0.082 RESID 107 (I): N 119.928 119.928 119.231 0.697 RESID 107 (I): HA 3.463 3.463 3.870 -0.407 RESID 107 (I): C 177.492 177.492 178.129 -0.637 RESID 107 (I): CA 65.442 65.442 64.326 1.116 RESID 107 (I): CB 39.495 39.495 38.271 1.224 RESID 107 (I): H 7.910 7.910 7.383 0.527 RESID 108 (I): N 117.958 117.958 121.847 -3.889 RESID 108 (I): HA 3.759 3.759 1.426 2.333 RESID 108 (I): C 178.625 178.625 177.836 0.789 RESID 108 (I): CA 65.579 65.579 64.944 0.635 RESID 108 (I): CB 38.252 38.252 36.522 1.730 RESID 108 (I): H 8.767 8.767 8.384 0.383 RESID 109 (S): N 113.450 113.450 115.271 -1.821 RESID 109 (S): HA 4.271 4.271 3.986 0.285 RESID 109 (S): C 175.966 175.966 176.174 -0.208 RESID 109 (S): CA 62.205 62.205 61.854 0.351 RESID 109 (S): CB 63.094 63.094 62.529 0.565 RESID 109 (S): H 7.797 7.797 8.268 -0.471 RESID 110 (R): N 120.739 120.739 120.737 0.002 RESID 110 (R): HA 4.119 4.119 4.168 -0.049 RESID 110 (R): C 179.056 179.056 178.804 0.252 RESID 110 (R): CA 58.820 58.820 58.833 -0.013 RESID 110 (R): CB 29.799 29.799 30.160 -0.361 RESID 110 (R): H 7.450 7.450 8.147 -0.697 RESID 111 (Y): N 117.972 117.972 118.536 -0.564 RESID 111 (Y): HA 4.706 4.706 4.401 0.305 RESID 111 (Y): C 177.853 177.853 177.958 -0.105 RESID 111 (Y): CA 58.613 58.613 57.486 1.127 RESID 111 (Y): CB 37.308 37.308 37.336 -0.028 RESID 111 (Y): H 7.558 7.558 8.453 -0.895 RESID 112 (K): N 120.615 120.615 118.300 2.315 RESID 112 (K): HA 4.381 4.381 4.246 0.135 RESID 112 (K): C 177.893 177.893 177.998 -0.105 RESID 112 (K): CA 57.589 57.589 56.995 0.594 RESID 112 (K): CB 32.603 32.603 32.024 0.579 RESID 112 (K): H 8.080 8.080 7.426 0.654 RESID 113 (D): N 120.325 120.325 120.114 0.211 RESID 113 (D): HA 4.644 4.644 4.487 0.157 RESID 113 (D): C 176.950 176.950 177.242 -0.292 RESID 113 (D): CA 55.263 55.263 55.929 -0.666 RESID 113 (D): CB 40.891 40.891 40.853 0.038 RESID 113 (D): H 8.191 8.191 8.321 -0.130 RESID 114 (A): N 122.906 122.906 119.572 3.334 RESID 114 (A): HA 4.348 4.348 4.432 -0.084 RESID 114 (A): C 178.055 178.055 177.195 0.860 RESID 114 (A): CA 53.174 53.174 53.010 0.164 RESID 114 (A): CB 19.100 19.100 20.034 -0.934 RESID 114 (A): H 7.900 7.900 7.747 0.153 N HA C CA CB H RESID 3 (H): 2.334 0.051 0.061 -0.463 -1.655 0.431 RESID 4 (S): -0.287 0.579 0.663 -0.581 -0.708 0.269 RESID 5 (G): 0.974 ----- -0.767 -0.209 ----- -0.364 RESID 6 (A): 1.780 0.447 1.041 1.137 -0.791 0.314 RESID 7 (A): -2.840 -0.029 0.889 0.947 1.326 0.517 RESID 8 (I): 5.781 -0.301 0.332 1.555 1.286 0.826 RESID 9 (F): 1.093 -0.139 -0.708 0.803 -0.514 -0.286 RESID 10 (E): -0.665 -0.549 -0.631 -0.407 -1.428 -0.009 RESID 11 (K): -8.668 -0.596 0.252 0.900 -2.128 -0.577 RESID 12 (V): 3.755 0.084 0.086 0.709 -0.085 0.602 RESID 13 (S): 2.753 -0.497 1.113 2.700 -0.686 0.272 RESID 14 (G): -0.955 ----- -0.105 2.144 ----- -0.402 RESID 15 (I): 3.225 0.330 0.980 0.262 0.059 0.009 RESID 16 (I): 1.639 0.432 -0.965 0.118 1.035 0.419 RESID 17 (A): -1.853 0.220 0.162 0.347 0.601 0.903 RESID 18 (I): -2.361 0.421 -1.318 -0.799 -0.239 0.470 RESID 19 (N): 2.452 0.291 -0.062 -0.617 -0.482 0.480 RESID 20 (E): -2.302 0.481 0.131 -1.137 0.853 0.845 RESID 21 (D): 4.573 0.066 -0.507 0.805 -0.452 0.714 RESID 22 (V): -3.660 -0.090 -1.607 -0.939 0.527 -0.428 RESID 23 (S): 2.099 0.084 ----- -3.508 1.926 -0.143 RESID 24 (P): ----- 0.443 -1.093 0.851 2.917 ----- RESID 25 (A): -1.098 0.197 -0.905 0.427 0.206 -0.198 RESID 26 (E): 0.749 -0.071 -0.120 -1.090 1.037 -0.183 RESID 27 (L): 3.385 -0.250 -0.755 0.503 0.891 -0.194 RESID 28 (T): 3.430 0.125 -0.652 -1.001 1.224 0.415 RESID 29 (W): -2.458 0.278 -0.699 -0.292 1.025 -0.143 RESID 30 (R): -0.952 0.040 -0.904 0.099 1.121 -1.512 RESID 31 (S): -1.207 0.660 0.904 -1.648 0.852 -0.588 RESID 32 (T): 1.571 -0.286 0.001 0.865 -0.405 0.228 RESID 33 (D): -2.597 -0.027 0.502 -0.470 -0.173 -0.117 RESID 34 (G): 2.088 ----- -0.762 0.294 ----- 0.066 RESID 35 (D): -1.367 -0.083 -1.465 -0.893 -0.206 -0.368 RESID 36 (K): 3.842 0.432 0.846 -0.024 0.804 0.024 RESID 37 (V): 1.941 0.167 1.288 -0.166 1.282 0.174 RESID 38 (H): -0.471 0.051 -1.491 1.081 0.874 0.162 RESID 39 (T): 4.222 0.026 -0.571 -0.188 0.730 -0.277 RESID 40 (V): 1.032 -0.247 0.799 -0.356 -2.222 0.044 RESID 41 (V): 1.194 -0.533 2.898 3.058 -0.294 0.297 RESID 42 (L): 1.156 -0.105 -1.723 1.007 -0.416 0.495 RESID 43 (S): -1.536 0.071 -0.698 -0.874 -2.007 -1.097 RESID 44 (T): -3.204 0.281 -2.608 -2.124 0.649 -0.216 RESID 45 (I): -4.344 0.103 -2.151 -3.435 0.740 -1.051 RESID 46 (D): -1.075 0.349 -0.134 -1.704 2.762 0.428 RESID 47 (K): -0.810 0.244 -1.198 -0.738 2.115 0.184 RESID 48 (L): 1.852 0.083 -1.742 -1.233 2.170 0.577 RESID 49 (Q): -4.813 0.798 0.877 -0.892 1.033 -0.089 RESID 50 (A): -3.454 0.660 0.539 -0.380 2.116 0.934 RESID 51 (T): -1.543 0.437 ----- -2.089 -0.036 -0.430 RESID 52 (P): ----- 0.115 1.213 -0.053 -0.100 ----- RESID 53 (A): 3.184 -0.035 -1.930 0.124 -0.844 0.604 RESID 54 (S): -4.547 -0.067 0.183 -1.593 -0.062 -0.714 RESID 55 (S): 0.918 -0.078 -0.153 0.788 0.429 0.318 RESID 56 (E): -2.062 0.070 1.068 -0.160 -0.231 0.023 RESID 57 (K): 0.035 0.116 -0.287 -0.362 0.953 0.716 RESID 58 (M): -1.972 -0.321 -0.902 0.125 2.015 0.096 RESID 59 (M): -0.803 0.681 0.589 -0.349 2.001 -0.457 RESID 60 (L): -4.075 0.661 0.638 -0.607 2.706 -0.298 RESID 61 (R): -1.455 -0.307 -0.739 0.643 -0.176 -0.308 RESID 62 (L): 1.399 0.021 -0.665 0.053 -1.445 0.230 RESID 63 (I): -0.002 0.215 -0.466 0.237 0.864 0.031 RESID 64 (G): 5.033 ----- -0.376 2.218 ----- 0.653 RESID 65 (K): -0.779 -0.111 1.761 1.039 1.147 -0.046 RESID 66 (V): -3.135 -0.092 -0.432 0.252 0.192 0.363 RESID 67 (D): 1.932 -0.117 2.130 -0.872 -0.298 0.107 RESID 68 (E): 6.483 0.140 1.848 0.039 0.859 0.121 RESID 69 (S): 3.445 -0.044 -0.609 0.688 -0.112 0.222 RESID 70 (K): -0.399 0.311 0.330 -1.300 -0.146 -0.422 RESID 71 (K): 5.147 0.253 0.567 -0.180 2.381 -0.572 RESID 72 (R): 0.189 -0.060 -0.652 0.842 0.466 -0.477 RESID 73 (K): -4.510 0.682 1.032 -1.295 1.759 -0.180 RESID 74 (D): 1.422 -0.067 -0.172 -0.544 -0.941 0.303 RESID 75 (N): -1.262 -0.035 0.434 0.040 -0.316 -0.087 RESID 76 (E): 1.932 -0.008 0.438 0.572 0.224 0.132 RESID 77 (G): -1.541 ----- -0.213 -0.541 ----- 0.399 RESID 78 (N): 2.931 0.126 -0.043 -0.095 0.612 0.319 RESID 79 (E): 5.456 0.490 1.232 -0.228 2.308 0.662 RESID 80 (V): 2.383 -0.092 0.276 1.057 -1.187 0.154 RESID 81 (V): 2.164 0.113 ----- 0.757 1.636 -0.074 RESID 82 (P): ----- 0.143 -0.550 -0.375 0.261 ----- RESID 83 (K): 0.177 0.454 ----- -2.483 0.453 0.025 RESID 84 (P): ----- -0.158 0.794 0.143 0.215 ----- RESID 85 (Q): 3.350 0.193 -0.904 -1.687 0.604 0.088 RESID 86 (R): 1.663 0.485 0.398 -1.584 0.192 -0.145 RESID 87 (H): -3.199 0.075 -0.253 -0.609 2.078 -0.355 RESID 88 (M): 3.452 0.910 -0.332 -0.163 1.721 0.474 RESID 89 (F): -1.105 -0.188 -0.443 0.454 2.359 -0.334 RESID 90 (S): -4.440 0.826 -1.143 -1.615 1.515 -0.030 RESID 91 (F): -4.622 0.215 -1.130 -0.057 2.817 0.422 RESID 92 (N): -3.956 0.322 0.995 -0.839 0.741 0.319 RESID 93 (N): 2.000 0.118 -0.184 -0.483 1.676 -0.496 RESID 94 (R): 5.606 -0.237 -0.772 0.588 -0.035 0.488 RESID 95 (T): 0.026 -0.153 0.175 -0.136 -0.141 -0.204 RESID 96 (V): 0.832 0.080 -0.835 -0.321 1.425 0.008 RESID 97 (M): -1.118 0.675 -1.237 0.534 1.055 -0.670 RESID 98 (D): -0.969 -0.024 0.718 0.313 -1.055 0.602 RESID 99 (N): 3.010 -0.140 0.534 0.426 -1.253 0.385 RESID 100 (I): -0.562 -0.185 -0.149 -2.101 -1.668 -1.005 RESID 101 (K): 0.646 -0.220 -1.884 0.675 0.976 0.780 RESID 102 (M): 1.220 -0.325 0.570 0.080 -0.357 0.471 RESID 103 (T): 1.308 -0.294 0.242 -0.188 -0.880 0.238 RESID 104 (L): -2.521 -0.078 -0.532 -0.818 0.797 -0.274 RESID 105 (Q): 2.740 -0.132 0.023 1.041 0.840 0.885 RESID 106 (Q): 0.031 -0.067 -0.124 0.018 -0.272 -0.082 RESID 107 (I): 0.697 -0.407 -0.637 1.116 1.224 0.527 RESID 108 (I): -3.889 2.333 0.789 0.635 1.730 0.383 RESID 109 (S): -1.821 0.285 -0.208 0.351 0.565 -0.471 RESID 110 (R): 0.002 -0.049 0.252 -0.013 -0.361 -0.697 RESID 111 (Y): -0.564 0.305 -0.105 1.127 -0.028 -0.895 RESID 112 (K): 2.315 0.135 -0.105 0.594 0.579 0.654 RESID 113 (D): 0.211 0.157 -0.292 -0.666 0.038 -0.130 RESID 114 (A): 3.334 -0.084 0.860 0.164 -0.934 0.153 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 109 Average Difference: -0.227 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 118 Average Difference: -0.112 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 109 Average Difference: 0.091 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 113 Average Difference: 0.108 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 108 Average Difference: -0.454 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 109 Average Difference: -0.049 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.055 113.055 113.460 -0.405 RESID 2 (S): HA 4.418 4.418 4.354 0.064 RESID 2 (S): C 174.994 174.994 175.722 -0.728 RESID 2 (S): CA 58.540 58.540 59.976 -1.436 RESID 2 (S): CB 63.748 63.748 63.375 0.373 RESID 2 (S): H 8.061 8.061 8.244 -0.183 RESID 3 (H): N 119.062 119.062 119.878 -0.816 RESID 3 (H): HA 4.735 4.735 4.403 0.332 RESID 3 (H): C 173.417 173.417 174.160 -0.743 RESID 3 (H): CA 55.304 55.304 57.252 -1.948 RESID 3 (H): CB 29.547 29.547 29.890 -0.343 RESID 3 (H): H 8.410 8.410 8.465 -0.055 RESID 4 (S): N 113.520 113.520 111.126 2.394 RESID 4 (S): HA 5.516 5.516 4.932 0.584 RESID 4 (S): C 173.602 173.602 172.850 0.752 RESID 4 (S): CA 57.005 57.005 57.092 -0.087 RESID 4 (S): CB 65.989 65.989 66.811 -0.822 RESID 4 (S): H 7.817 7.817 7.595 0.222 RESID 5 (G): N 106.959 106.959 105.399 1.560 RESID 5 (G): C 171.058 171.058 171.836 -0.778 RESID 5 (G): CA 45.471 45.471 45.666 -0.195 RESID 5 (G): H 8.356 8.356 8.707 -0.351 RESID 6 (A): N 125.264 125.264 123.392 1.872 RESID 6 (A): HA 4.961 4.961 4.542 0.419 RESID 6 (A): C 176.831 176.831 175.824 1.007 RESID 6 (A): CA 52.745 52.745 51.548 1.197 RESID 6 (A): CB 19.380 19.380 20.234 -0.854 RESID 6 (A): H 8.641 8.641 8.397 0.244 RESID 7 (A): N 119.937 119.937 122.091 -2.154 RESID 7 (A): HA 4.655 4.655 4.436 0.219 RESID 7 (A): C 176.683 176.683 175.633 1.050 RESID 7 (A): CA 51.745 51.745 50.889 0.856 RESID 7 (A): CB 24.037 24.037 22.375 1.662 RESID 7 (A): H 8.370 8.370 7.790 0.580 RESID 8 (I): N 125.430 125.430 119.798 5.632 RESID 8 (I): HA 4.995 4.995 5.270 -0.275 RESID 8 (I): C 175.310 175.310 174.625 0.685 RESID 8 (I): CA 59.952 59.952 58.354 1.598 RESID 8 (I): CB 39.687 39.687 38.128 1.559 RESID 8 (I): H 9.349 9.349 8.400 0.949 RESID 9 (F): N 128.906 128.906 127.804 1.102 RESID 9 (F): HA 4.292 4.292 4.372 -0.080 RESID 9 (F): C 173.925 173.925 174.675 -0.750 RESID 9 (F): CA 56.271 56.271 55.148 1.123 RESID 9 (F): CB 39.567 39.567 39.797 -0.230 RESID 9 (F): H 8.450 8.450 8.640 -0.190 RESID 10 (E): N 126.509 126.509 127.599 -1.090 RESID 10 (E): HA 3.204 3.204 3.778 -0.574 RESID 10 (E): C 175.157 175.157 175.593 -0.436 RESID 10 (E): CA 56.779 56.779 56.944 -0.165 RESID 10 (E): CB 26.449 26.449 27.941 -1.492 RESID 10 (E): H 8.749 8.749 8.824 -0.075 RESID 11 (K): N 105.729 105.729 111.069 -5.340 RESID 11 (K): HA 3.403 3.403 3.883 -0.480 RESID 11 (K): C 175.543 175.543 175.541 0.002 RESID 11 (K): CA 58.554 58.554 58.052 0.502 RESID 11 (K): CB 30.177 30.177 31.345 -1.168 RESID 11 (K): H 7.931 7.931 8.448 -0.517 RESID 12 (V): N 123.753 123.753 121.071 2.682 RESID 12 (V): HA 4.417 4.417 4.278 0.139 RESID 12 (V): C 175.120 175.120 175.109 0.011 RESID 12 (V): CA 61.772 61.772 61.336 0.436 RESID 12 (V): CB 34.281 34.281 34.724 -0.443 RESID 12 (V): H 7.901 7.901 7.358 0.543 RESID 13 (S): N 121.941 121.941 120.042 1.899 RESID 13 (S): HA 4.627 4.627 5.107 -0.480 RESID 13 (S): C 175.339 175.339 174.259 1.080 RESID 13 (S): CA 59.813 59.813 57.812 2.001 RESID 13 (S): CB 63.763 63.763 63.913 -0.150 RESID 13 (S): H 8.876 8.876 8.700 0.176 RESID 14 (G): N 113.199 113.199 114.166 -0.967 RESID 14 (G): C 172.742 172.742 172.776 -0.034 RESID 14 (G): CA 46.520 46.520 44.496 2.024 RESID 14 (G): H 8.277 8.277 8.766 -0.489 RESID 15 (I): N 123.240 123.240 120.117 3.123 RESID 15 (I): HA 4.810 4.810 4.516 0.294 RESID 15 (I): C 175.370 175.370 174.447 0.923 RESID 15 (I): CA 59.320 59.320 59.158 0.162 RESID 15 (I): CB 41.606 41.606 41.636 -0.030 RESID 15 (I): H 8.298 8.298 8.300 -0.002 RESID 16 (I): N 127.865 127.865 126.264 1.601 RESID 16 (I): HA 5.000 5.000 4.597 0.403 RESID 16 (I): C 173.119 173.119 174.109 -0.990 RESID 16 (I): CA 59.755 59.755 59.696 0.059 RESID 16 (I): CB 41.868 41.868 40.836 1.032 RESID 16 (I): H 9.428 9.428 9.056 0.372 RESID 17 (A): N 127.742 127.742 129.874 -2.132 RESID 17 (A): HA 5.074 5.074 4.964 0.110 RESID 17 (A): C 176.203 176.203 176.266 -0.063 RESID 17 (A): CA 51.391 51.391 51.165 0.226 RESID 17 (A): CB 22.190 22.190 21.719 0.471 RESID 17 (A): H 8.966 8.966 7.977 0.989 RESID 18 (I): N 122.269 122.269 124.581 -2.312 RESID 18 (I): HA 4.621 4.621 4.279 0.342 RESID 18 (I): C 174.306 174.306 175.658 -1.352 RESID 18 (I): CA 60.500 60.500 61.071 -0.571 RESID 18 (I): CB 39.147 39.147 39.233 -0.086 RESID 18 (I): H 8.672 8.672 8.959 -0.287 RESID 19 (N): N 127.575 127.575 124.783 2.792 RESID 19 (N): HA 5.062 5.062 4.772 0.290 RESID 19 (N): C 174.730 174.730 174.750 -0.020 RESID 19 (N): CA 51.729 51.729 51.859 -0.130 RESID 19 (N): CB 39.496 39.496 39.601 -0.105 RESID 19 (N): H 9.350 9.350 8.870 0.480 RESID 20 (E): N 121.547 121.547 123.920 -2.373 RESID 20 (E): HA 4.677 4.677 4.202 0.475 RESID 20 (E): C 176.091 176.091 176.082 0.009 RESID 20 (E): CA 55.802 55.802 57.804 -2.002 RESID 20 (E): CB 30.672 30.672 29.664 1.008 RESID 20 (E): H 9.037 9.037 8.325 0.712 RESID 21 (D): N 121.086 121.086 117.377 3.709 RESID 21 (D): HA 4.629 4.629 4.580 0.049 RESID 21 (D): C 175.651 175.651 175.972 -0.321 RESID 21 (D): CA 55.499 55.499 54.839 0.660 RESID 21 (D): CB 40.550 40.550 40.832 -0.282 RESID 21 (D): H 8.706 8.706 8.263 0.443 RESID 22 (V): N 113.108 113.108 117.151 -4.043 RESID 22 (V): HA 4.316 4.316 4.322 -0.006 RESID 22 (V): C 173.407 173.407 174.452 -1.045 RESID 22 (V): CA 59.153 59.153 59.589 -0.436 RESID 22 (V): CB 34.029 34.029 33.835 0.194 RESID 22 (V): H 6.819 6.819 7.193 -0.374 RESID 23 (S): N 115.009 115.009 115.001 0.008 RESID 23 (S): HA 4.735 4.735 4.599 0.136 RESID 23 (S): CA 53.848 53.848 57.202 -3.354 RESID 23 (S): CB 64.810 64.810 63.249 1.561 RESID 23 (S): H 8.032 8.032 8.010 0.022 RESID 24 (P): HA 4.784 4.784 4.405 0.379 RESID 24 (P): C 174.825 174.825 175.793 -0.968 RESID 24 (P): CA 62.848 62.848 62.253 0.595 RESID 24 (P): CB 34.801 34.801 32.337 2.464 RESID 25 (A): N 120.477 120.477 122.597 -2.120 RESID 25 (A): HA 4.515 4.515 4.337 0.178 RESID 25 (A): C 175.878 175.878 176.644 -0.766 RESID 25 (A): CA 52.608 52.608 52.097 0.511 RESID 25 (A): CB 20.454 20.454 20.124 0.330 RESID 25 (A): H 8.013 8.013 8.213 -0.200 RESID 26 (E): N 115.417 115.417 113.936 1.481 RESID 26 (E): HA 5.071 5.071 5.164 -0.093 RESID 26 (E): C 174.599 174.599 174.956 -0.357 RESID 26 (E): CA 53.987 53.987 55.521 -1.534 RESID 26 (E): CB 34.265 34.265 32.445 1.820 RESID 26 (E): H 7.821 7.821 7.942 -0.121 RESID 27 (L): N 124.622 124.622 121.643 2.979 RESID 27 (L): HA 5.038 5.038 5.334 -0.296 RESID 27 (L): C 174.704 174.704 175.720 -1.016 RESID 27 (L): CA 53.757 53.757 53.316 0.441 RESID 27 (L): CB 45.646 45.646 44.418 1.228 RESID 27 (L): H 8.863 8.863 9.034 -0.171 RESID 28 (T): N 121.755 121.755 119.918 1.837 RESID 28 (T): HA 5.152 5.152 5.089 0.063 RESID 28 (T): C 172.573 172.573 173.460 -0.887 RESID 28 (T): CA 61.452 61.452 61.863 -0.411 RESID 28 (T): CB 71.480 71.480 69.428 2.052 RESID 28 (T): H 9.276 9.276 9.074 0.202 RESID 29 (W): N 128.764 128.764 131.554 -2.790 RESID 29 (W): HA 5.448 5.448 5.138 0.310 RESID 29 (W): C 173.881 173.881 174.524 -0.643 RESID 29 (W): CA 55.790 55.790 56.060 -0.270 RESID 29 (W): CB 32.330 32.330 31.417 0.913 RESID 29 (W): H 9.383 9.383 9.545 -0.162 RESID 30 (R): N 126.417 126.417 128.355 -1.938 RESID 30 (R): HA 4.807 4.807 4.789 0.018 RESID 30 (R): C 174.712 174.712 175.072 -0.360 RESID 30 (R): CA 53.468 53.468 53.293 0.175 RESID 30 (R): CB 33.818 33.818 32.445 1.373 RESID 30 (R): H 7.579 7.579 9.052 -1.473 RESID 31 (S): N 118.415 118.415 118.340 0.075 RESID 31 (S): HA 4.480 4.480 3.711 0.769 RESID 31 (S): C 176.360 176.360 175.316 1.044 RESID 31 (S): CA 58.070 58.070 58.731 -0.661 RESID 31 (S): CB 64.272 64.272 63.795 0.477 RESID 31 (S): H 8.078 8.078 8.602 -0.524 RESID 32 (T): N 119.175 119.175 119.465 -0.290 RESID 32 (T): HA 3.847 3.847 4.098 -0.251 RESID 32 (T): C 175.602 175.602 175.398 0.204 RESID 32 (T): CA 66.265 66.265 65.279 0.986 RESID 32 (T): CB 68.557 68.557 68.985 -0.428 RESID 32 (T): H 8.520 8.520 8.247 0.273 RESID 33 (D): N 117.286 117.286 119.896 -2.610 RESID 33 (D): HA 4.617 4.617 4.634 -0.017 RESID 33 (D): C 177.056 177.056 176.354 0.702 RESID 33 (D): CA 54.225 54.225 53.555 0.670 RESID 33 (D): CB 40.878 40.878 41.270 -0.392 RESID 33 (D): H 8.223 8.223 7.830 0.393 RESID 34 (G): N 109.197 109.197 108.143 1.054 RESID 34 (G): C 173.762 173.762 174.570 -0.808 RESID 34 (G): CA 45.399 45.399 45.302 0.097 RESID 34 (G): H 7.914 7.914 7.692 0.222 RESID 35 (D): N 118.081 118.081 118.934 -0.853 RESID 35 (D): HA 4.519 4.519 4.525 -0.006 RESID 35 (D): C 175.366 175.366 176.446 -1.080 RESID 35 (D): CA 54.860 54.860 54.752 0.108 RESID 35 (D): CB 40.973 40.973 41.268 -0.295 RESID 35 (D): H 8.238 8.238 7.887 0.351 RESID 36 (K): N 120.362 120.362 116.483 3.879 RESID 36 (K): HA 4.834 4.834 4.392 0.442 RESID 36 (K): C 174.568 174.568 173.510 1.058 RESID 36 (K): CA 55.536 55.536 55.370 0.166 RESID 36 (K): CB 35.779 35.779 34.968 0.811 RESID 36 (K): H 7.749 7.749 7.790 -0.041 RESID 37 (V): N 121.758 121.758 119.684 2.074 RESID 37 (V): HA 5.271 5.271 5.104 0.167 RESID 37 (V): C 175.209 175.209 174.119 1.090 RESID 37 (V): CA 60.263 60.263 60.803 -0.541 RESID 37 (V): CB 35.983 35.983 35.297 0.686 RESID 37 (V): H 8.526 8.526 8.347 0.179 RESID 38 (H): N 126.087 126.087 127.893 -1.806 RESID 38 (H): HA 5.021 5.021 4.949 0.072 RESID 38 (H): C 173.116 173.116 174.431 -1.315 RESID 38 (H): CA 55.808 55.808 54.609 1.199 RESID 38 (H): CB 32.983 32.983 32.147 0.837 RESID 38 (H): H 9.633 9.633 9.613 0.020 RESID 39 (T): N 124.455 124.455 121.139 3.316 RESID 39 (T): HA 5.155 5.155 5.105 0.050 RESID 39 (T): C 173.102 173.102 173.768 -0.666 RESID 39 (T): CA 61.637 61.637 61.570 0.067 RESID 39 (T): CB 70.716 70.716 69.635 1.081 RESID 39 (T): H 8.415 8.415 8.652 -0.237 RESID 40 (V): N 126.066 126.066 125.084 0.982 RESID 40 (V): HA 3.953 3.953 4.192 -0.239 RESID 40 (V): C 174.693 174.693 173.936 0.757 RESID 40 (V): CA 60.348 60.348 59.885 0.463 RESID 40 (V): CB 34.274 34.274 36.005 -1.731 RESID 40 (V): H 9.387 9.387 9.293 0.095 RESID 41 (V): N 129.775 129.775 128.562 1.213 RESID 41 (V): HA 3.988 3.988 4.474 -0.486 RESID 41 (V): C 179.424 179.424 176.657 2.767 RESID 41 (V): CA 63.744 63.744 61.077 2.667 RESID 41 (V): CB 30.951 30.951 31.257 -0.306 RESID 41 (V): H 9.021 9.021 8.682 0.339 RESID 42 (L): N 129.645 129.645 128.189 1.456 RESID 42 (L): HA 3.973 3.973 4.091 -0.118 RESID 42 (L): C 176.259 176.259 177.999 -1.740 RESID 42 (L): CA 58.643 58.643 57.444 1.199 RESID 42 (L): CB 40.828 40.828 41.433 -0.605 RESID 42 (L): H 9.147 9.147 8.609 0.538 RESID 43 (S): N 110.158 110.158 112.062 -1.904 RESID 43 (S): HA 4.310 4.310 4.283 0.027 RESID 43 (S): C 175.263 175.263 175.968 -0.705 RESID 43 (S): CA 59.620 59.620 60.456 -0.837 RESID 43 (S): CB 61.543 61.543 63.612 -2.069 RESID 43 (S): H 7.006 7.006 8.153 -1.147 RESID 44 (T): N 110.206 110.206 113.676 -3.470 RESID 44 (T): HA 4.504 4.504 4.230 0.274 RESID 44 (T): C 173.489 173.489 175.782 -2.293 RESID 44 (T): CA 62.024 62.024 63.856 -1.832 RESID 44 (T): CB 69.805 69.805 69.034 0.771 RESID 44 (T): H 7.571 7.571 7.629 -0.058 RESID 45 (I): N 120.322 120.322 122.972 -2.650 RESID 45 (I): HA 4.267 4.267 4.229 0.038 RESID 45 (I): C 174.103 174.103 176.197 -2.094 RESID 45 (I): CA 57.970 57.970 61.385 -3.415 RESID 45 (I): CB 36.560 36.560 36.074 0.486 RESID 45 (I): H 6.975 6.975 7.938 -0.963 RESID 46 (D): N 126.492 126.492 127.907 -1.415 RESID 46 (D): HA 4.711 4.711 4.415 0.296 RESID 46 (D): C 175.431 175.431 175.502 -0.071 RESID 46 (D): CA 54.833 54.833 56.356 -1.523 RESID 46 (D): CB 44.535 44.535 41.762 2.773 RESID 46 (D): H 9.262 9.262 8.825 0.437 RESID 47 (K): N 112.726 112.726 112.961 -0.235 RESID 47 (K): HA 4.707 4.707 4.447 0.260 RESID 47 (K): C 172.673 172.673 173.904 -1.231 RESID 47 (K): CA 54.821 54.821 55.576 -0.755 RESID 47 (K): CB 36.609 36.609 34.372 2.237 RESID 47 (K): H 7.572 7.572 7.383 0.189 RESID 48 (L): N 124.840 124.840 123.518 1.322 RESID 48 (L): HA 5.051 5.051 4.912 0.139 RESID 48 (L): C 173.965 173.965 175.898 -1.933 RESID 48 (L): CA 53.020 53.020 53.946 -0.926 RESID 48 (L): CB 45.564 45.564 43.046 2.518 RESID 48 (L): H 9.013 9.013 8.453 0.560 RESID 49 (Q): N 121.648 121.648 125.601 -3.953 RESID 49 (Q): HA 5.518 5.518 4.742 0.776 RESID 49 (Q): C 174.700 174.700 174.079 0.621 RESID 49 (Q): CA 53.599 53.599 54.095 -0.496 RESID 49 (Q): CB 34.026 34.026 32.480 1.546 RESID 49 (Q): H 9.260 9.260 9.298 -0.038 RESID 50 (A): N 122.020 122.020 123.948 -1.928 RESID 50 (A): HA 5.747 5.747 5.175 0.572 RESID 50 (A): C 177.167 177.167 176.081 1.086 RESID 50 (A): CA 50.592 50.592 51.200 -0.608 RESID 50 (A): CB 24.363 24.363 22.091 2.272 RESID 50 (A): H 9.286 9.286 8.405 0.881 RESID 51 (T): N 114.222 114.222 115.835 -1.613 RESID 51 (T): HA 4.735 4.735 4.396 0.339 RESID 51 (T): CA 59.228 59.228 60.997 -1.769 RESID 51 (T): CB 67.954 67.954 68.736 -0.782 RESID 51 (T): H 8.340 8.340 8.738 -0.398 RESID 52 (P): HA 4.570 4.570 4.483 0.087 RESID 52 (P): C 178.621 178.621 177.078 1.543 RESID 52 (P): CA 62.428 62.428 62.088 0.340 RESID 52 (P): CB 32.719 32.719 32.272 0.447 RESID 53 (A): N 126.566 126.566 122.433 4.133 RESID 53 (A): HA 4.055 4.055 4.081 -0.026 RESID 53 (A): C 177.578 177.578 179.139 -1.561 RESID 53 (A): CA 54.820 54.820 54.586 0.234 RESID 53 (A): CB 17.857 17.857 18.630 -0.773 RESID 53 (A): H 9.109 9.109 8.431 0.678 RESID 54 (S): N 107.184 107.184 111.917 -4.733 RESID 54 (S): HA 4.235 4.235 4.372 -0.137 RESID 54 (S): C 174.838 174.838 174.468 0.370 RESID 54 (S): CA 58.116 58.116 58.996 -0.880 RESID 54 (S): CB 63.021 63.021 63.223 -0.202 RESID 54 (S): H 7.595 7.595 7.965 -0.370 RESID 55 (S): N 117.098 117.098 117.576 -0.478 RESID 55 (S): HA 4.484 4.484 4.418 0.066 RESID 55 (S): C 174.833 174.833 174.861 -0.028 RESID 55 (S): CA 57.510 57.510 58.922 -1.412 RESID 55 (S): CB 64.121 64.121 64.103 0.018 RESID 55 (S): H 7.613 7.613 7.775 -0.162 RESID 56 (E): N 125.258 125.258 124.946 0.312 RESID 56 (E): HA 4.129 4.129 4.073 0.056 RESID 56 (E): C 177.852 177.852 175.913 1.939 RESID 56 (E): CA 57.612 57.612 58.630 -1.018 RESID 56 (E): CB 29.424 29.424 29.932 -0.508 RESID 56 (E): H 8.849 8.849 8.852 -0.003 RESID 57 (K): N 119.058 119.058 114.545 4.513 RESID 57 (K): HA 4.299 4.299 4.780 -0.481 RESID 57 (K): C 175.699 175.699 175.334 0.365 RESID 57 (K): CA 55.645 55.645 54.033 1.612 RESID 57 (K): CB 33.270 33.270 34.766 -1.496 RESID 57 (K): H 8.060 8.060 7.361 0.699 RESID 58 (M): N 123.967 123.967 118.554 5.413 RESID 58 (M): HA 4.345 4.345 4.885 -0.540 RESID 58 (M): C 174.213 174.213 175.141 -0.928 RESID 58 (M): CA 55.170 55.170 55.070 0.100 RESID 58 (M): CB 35.330 35.330 35.692 -0.362 RESID 58 (M): H 8.828 8.828 8.624 0.204 RESID 59 (M): N 120.929 120.929 120.672 0.257 RESID 59 (M): HA 5.905 5.905 5.372 0.533 RESID 59 (M): C 174.521 174.521 173.949 0.572 RESID 59 (M): CA 55.038 55.038 55.482 -0.444 RESID 59 (M): CB 39.549 39.549 37.653 1.896 RESID 59 (M): H 8.528 8.528 9.467 -0.939 RESID 60 (L): N 117.623 117.623 121.406 -3.783 RESID 60 (L): HA 5.665 5.665 5.126 0.539 RESID 60 (L): C 175.763 175.763 175.148 0.615 RESID 60 (L): CA 53.185 53.185 53.762 -0.577 RESID 60 (L): CB 47.561 47.561 45.147 2.414 RESID 60 (L): H 9.052 9.052 9.550 -0.498 RESID 61 (R): N 120.407 120.407 121.685 -1.278 RESID 61 (R): HA 5.471 5.471 5.712 -0.241 RESID 61 (R): C 173.286 173.286 174.022 -0.736 RESID 61 (R): CA 54.931 54.931 54.609 0.322 RESID 61 (R): CB 35.335 35.335 35.442 -0.107 RESID 61 (R): H 9.180 9.180 9.507 -0.327 RESID 62 (L): N 126.471 126.471 125.136 1.335 RESID 62 (L): HA 5.198 5.198 5.228 -0.030 RESID 62 (L): C 175.447 175.447 175.914 -0.467 RESID 62 (L): CA 54.408 54.408 54.333 0.075 RESID 62 (L): CB 43.433 43.433 44.828 -1.395 RESID 62 (L): H 9.203 9.203 9.378 -0.175 RESID 63 (I): N 123.282 123.282 124.642 -1.360 RESID 63 (I): HA 4.697 4.697 4.256 0.441 RESID 63 (I): C 176.525 176.525 176.396 0.129 RESID 63 (I): CA 59.676 59.676 60.023 -0.347 RESID 63 (I): CB 38.705 38.705 38.438 0.267 RESID 63 (I): H 8.983 8.983 9.015 -0.032 RESID 64 (G): N 115.647 115.647 110.438 5.209 RESID 64 (G): C 172.300 172.300 172.999 -0.699 RESID 64 (G): CA 45.662 45.662 43.959 1.703 RESID 64 (G): H 9.372 9.372 8.368 1.004 RESID 65 (K): N 119.107 119.107 126.333 -7.226 RESID 65 (K): HA 4.306 4.306 4.306 0.000 RESID 65 (K): C 177.404 177.404 175.794 1.610 RESID 65 (K): CA 56.501 56.501 57.017 -0.515 RESID 65 (K): CB 34.418 34.418 32.449 1.969 RESID 65 (K): H 8.289 8.289 7.919 0.370 RESID 66 (V): N 122.231 122.231 123.135 -0.904 RESID 66 (V): HA 4.079 4.079 4.223 -0.144 RESID 66 (V): C 175.253 175.253 175.756 -0.503 RESID 66 (V): CA 62.136 62.136 61.568 0.568 RESID 66 (V): CB 33.284 33.284 34.494 -1.210 RESID 66 (V): H 8.607 8.607 8.220 0.387 RESID 67 (D): N 125.538 125.538 126.151 -0.613 RESID 67 (D): HA 4.699 4.699 4.843 -0.144 RESID 67 (D): C 176.601 176.601 176.230 0.371 RESID 67 (D): CA 53.058 53.058 53.821 -0.763 RESID 67 (D): CB 40.872 40.872 40.047 0.825 RESID 67 (D): H 8.457 8.457 8.774 -0.317 RESID 68 (E): N 124.433 124.433 119.410 5.023 RESID 68 (E): HA 4.124 4.124 4.148 -0.024 RESID 68 (E): C 177.344 177.344 176.595 0.749 RESID 68 (E): CA 57.635 57.635 58.508 -0.874 RESID 68 (E): CB 29.680 29.680 29.556 0.124 RESID 68 (E): H 8.712 8.712 8.114 0.598 RESID 69 (S): N 115.596 115.596 113.289 2.307 RESID 69 (S): HA 4.328 4.328 4.519 -0.191 RESID 69 (S): C 175.180 175.180 174.035 1.145 RESID 69 (S): CA 60.146 60.146 58.708 1.438 RESID 69 (S): CB 63.383 63.383 63.196 0.187 RESID 69 (S): H 8.467 8.467 7.926 0.541 RESID 70 (K): N 121.738 121.738 121.798 -0.060 RESID 70 (K): HA 4.406 4.406 4.422 -0.016 RESID 70 (K): C 176.165 176.165 176.558 -0.393 RESID 70 (K): CA 55.410 55.410 55.947 -0.536 RESID 70 (K): CB 32.500 32.500 33.908 -1.408 RESID 70 (K): H 7.675 7.675 7.674 0.001 RESID 71 (K): N 121.087 121.087 118.780 2.307 RESID 71 (K): HA 4.408 4.408 4.017 0.391 RESID 71 (K): C 176.134 176.134 175.200 0.934 RESID 71 (K): CA 56.605 56.605 57.047 -0.442 RESID 71 (K): CB 33.283 33.283 31.720 1.563 RESID 71 (K): H 7.739 7.739 8.178 -0.439 RESID 72 (R): N 122.147 122.147 122.498 -0.351 RESID 72 (R): HA 4.584 4.584 4.607 -0.023 RESID 72 (R): C 175.217 175.217 175.976 -0.759 RESID 72 (R): CA 55.041 55.041 54.559 0.482 RESID 72 (R): CB 32.354 32.354 31.520 0.834 RESID 72 (R): H 8.402 8.402 8.940 -0.538 RESID 73 (K): N 121.242 121.242 125.211 -3.969 RESID 73 (K): HA 4.899 4.899 4.536 0.363 RESID 73 (K): C 176.966 176.966 176.245 0.721 RESID 73 (K): CA 55.365 55.365 56.027 -0.662 RESID 73 (K): CB 34.631 34.631 33.378 1.253 RESID 73 (K): H 8.386 8.386 8.641 -0.255 RESID 74 (D): N 122.007 122.007 118.633 3.374 RESID 74 (D): HA 4.651 4.651 4.918 -0.267 RESID 74 (D): C 177.401 177.401 177.058 0.343 RESID 74 (D): CA 52.840 52.840 52.826 0.014 RESID 74 (D): CB 41.008 41.008 42.898 -1.890 RESID 74 (D): H 8.559 8.559 7.894 0.665 RESID 75 (N): N 116.263 116.263 118.535 -2.272 RESID 75 (N): HA 4.535 4.535 4.595 -0.060 RESID 75 (N): C 175.944 175.944 175.397 0.547 RESID 75 (N): CA 54.877 54.877 55.110 -0.233 RESID 75 (N): CB 38.110 38.110 38.677 -0.567 RESID 75 (N): H 8.414 8.414 8.676 -0.262 RESID 76 (E): N 118.940 118.940 118.048 0.892 RESID 76 (E): HA 4.393 4.393 4.497 -0.104 RESID 76 (E): C 176.512 176.512 176.295 0.217 RESID 76 (E): CA 56.166 56.166 54.994 1.172 RESID 76 (E): CB 30.010 30.010 28.206 1.804 RESID 76 (E): H 8.133 8.133 7.834 0.299 RESID 77 (G): N 108.056 108.056 108.549 -0.493 RESID 77 (G): C 174.193 174.193 173.706 0.487 RESID 77 (G): CA 45.287 45.287 45.797 -0.511 RESID 77 (G): H 8.083 8.083 7.699 0.384 RESID 78 (N): N 119.896 119.896 118.428 1.468 RESID 78 (N): HA 4.742 4.742 4.735 0.007 RESID 78 (N): C 175.006 175.006 174.533 0.473 RESID 78 (N): CA 52.827 52.827 52.016 0.811 RESID 78 (N): CB 38.996 38.996 38.485 0.511 RESID 78 (N): H 8.537 8.537 8.330 0.207 RESID 79 (E): N 121.648 121.648 123.359 -1.711 RESID 79 (E): HA 4.471 4.471 4.374 0.097 RESID 79 (E): C 176.268 176.268 175.611 0.657 RESID 79 (E): CA 56.610 56.610 56.261 0.349 RESID 79 (E): CB 30.307 30.307 29.347 0.960 RESID 79 (E): H 8.674 8.674 8.705 -0.031 RESID 80 (V): N 124.083 124.083 127.061 -2.978 RESID 80 (V): HA 4.248 4.248 4.278 -0.030 RESID 80 (V): C 175.537 175.537 174.464 1.073 RESID 80 (V): CA 61.465 61.465 61.127 0.338 RESID 80 (V): CB 33.553 33.553 33.557 -0.004 RESID 80 (V): H 8.554 8.554 9.079 -0.525 RESID 81 (V): N 126.640 126.640 129.261 -2.621 RESID 81 (V): HA 4.427 4.427 4.465 -0.038 RESID 81 (V): CA 59.605 59.605 57.616 1.989 RESID 81 (V): CB 32.876 32.876 32.479 0.397 RESID 81 (V): H 8.390 8.390 8.619 -0.229 RESID 82 (P): HA 4.427 4.427 4.312 0.115 RESID 82 (P): C 176.034 176.034 175.767 0.267 RESID 82 (P): CA 62.710 62.710 63.400 -0.690 RESID 82 (P): CB 32.352 32.352 32.356 -0.004 RESID 83 (K): N 121.719 121.719 119.971 1.748 RESID 83 (K): HA 4.548 4.548 4.529 0.019 RESID 83 (K): CA 53.856 53.856 53.957 -0.101 RESID 83 (K): CB 32.330 32.330 33.163 -0.833 RESID 83 (K): H 8.308 8.308 8.107 0.201 RESID 84 (P): HA 4.296 4.296 4.588 -0.292 RESID 84 (P): C 176.773 176.773 175.904 0.869 RESID 84 (P): CA 62.556 62.556 62.655 -0.099 RESID 84 (P): CB 32.618 32.618 32.124 0.494 RESID 85 (Q): N 121.395 121.395 125.087 -3.692 RESID 85 (Q): HA 4.141 4.141 4.280 -0.139 RESID 85 (Q): C 174.940 174.940 174.952 -0.012 RESID 85 (Q): CA 56.062 56.062 55.500 0.562 RESID 85 (Q): CB 29.730 29.730 29.341 0.389 RESID 85 (Q): H 8.464 8.464 8.549 -0.085 RESID 86 (R): N 121.035 121.035 124.152 -3.117 RESID 86 (R): HA 5.127 5.127 4.751 0.376 RESID 86 (R): C 175.052 175.052 175.692 -0.640 RESID 86 (R): CA 54.534 54.534 54.768 -0.234 RESID 86 (R): CB 33.333 33.333 32.083 1.250 RESID 86 (R): H 8.248 8.248 8.473 -0.225 RESID 87 (H): N 120.780 120.780 123.377 -2.597 RESID 87 (H): HA 4.682 4.682 4.548 0.134 RESID 87 (H): C 173.558 173.558 173.664 -0.106 RESID 87 (H): CA 54.192 54.192 54.846 -0.653 RESID 87 (H): CB 33.054 33.054 30.357 2.697 RESID 87 (H): H 8.659 8.659 9.159 -0.500 RESID 88 (M): N 126.780 126.780 122.961 3.819 RESID 88 (M): HA 5.283 5.283 4.532 0.751 RESID 88 (M): C 173.297 173.297 173.635 -0.338 RESID 88 (M): CA 54.835 54.835 54.963 -0.128 RESID 88 (M): CB 35.794 35.794 35.225 0.569 RESID 88 (M): H 8.710 8.710 8.145 0.565 RESID 89 (F): N 122.543 122.543 122.076 0.467 RESID 89 (F): HA 5.195 5.195 5.437 -0.242 RESID 89 (F): C 174.410 174.410 174.692 -0.282 RESID 89 (F): CA 56.379 56.379 55.742 0.637 RESID 89 (F): CB 44.189 44.189 41.625 2.564 RESID 89 (F): H 8.969 8.969 9.409 -0.440 RESID 90 (S): N 116.192 116.192 120.227 -4.035 RESID 90 (S): HA 5.696 5.696 4.801 0.895 RESID 90 (S): C 173.030 173.030 174.059 -1.029 RESID 90 (S): CA 56.771 56.771 58.563 -1.792 RESID 90 (S): CB 64.961 64.961 63.344 1.617 RESID 90 (S): H 8.657 8.657 8.564 0.093 RESID 91 (F): N 120.710 120.710 125.837 -5.127 RESID 91 (F): HA 4.887 4.887 4.645 0.242 RESID 91 (F): C 174.442 174.442 175.643 -1.201 RESID 91 (F): CA 57.425 57.425 58.204 -0.779 RESID 91 (F): CB 43.392 43.392 40.680 2.712 RESID 91 (F): H 9.001 9.001 8.654 0.347 RESID 92 (N): N 115.967 115.967 120.598 -4.631 RESID 92 (N): HA 5.107 5.107 4.797 0.310 RESID 92 (N): C 174.835 174.835 173.613 1.222 RESID 92 (N): CA 52.251 52.251 52.910 -0.659 RESID 92 (N): CB 39.889 39.889 39.012 0.877 RESID 92 (N): H 9.093 9.093 8.852 0.241 RESID 93 (N): N 118.401 118.401 116.709 1.692 RESID 93 (N): HA 4.922 4.922 4.783 0.139 RESID 93 (N): C 174.524 174.524 174.457 0.067 RESID 93 (N): CA 53.013 53.013 53.279 -0.266 RESID 93 (N): CB 41.761 41.761 40.043 1.718 RESID 93 (N): H 7.252 7.252 7.895 -0.643 RESID 94 (R): N 129.175 129.175 124.476 4.699 RESID 94 (R): HA 3.865 3.865 4.055 -0.190 RESID 94 (R): C 176.797 176.797 177.341 -0.544 RESID 94 (R): CA 59.483 59.483 59.233 0.250 RESID 94 (R): CB 30.129 30.129 30.014 0.115 RESID 94 (R): H 9.309 9.309 8.975 0.334 RESID 95 (T): N 115.594 115.594 114.414 1.180 RESID 95 (T): HA 4.021 4.021 4.141 -0.120 RESID 95 (T): C 176.735 176.735 176.271 0.464 RESID 95 (T): CA 66.430 66.430 66.626 -0.197 RESID 95 (T): CB 68.357 68.357 68.481 -0.124 RESID 95 (T): H 7.973 7.973 8.183 -0.210 RESID 96 (V): N 121.833 121.833 121.560 0.273 RESID 96 (V): HA 3.783 3.783 3.738 0.045 RESID 96 (V): C 177.561 177.561 177.955 -0.394 RESID 96 (V): CA 66.125 66.125 66.350 -0.225 RESID 96 (V): CB 32.201 32.201 31.498 0.703 RESID 96 (V): H 7.565 7.565 7.605 -0.040 RESID 97 (M): N 117.429 117.429 118.656 -1.227 RESID 97 (M): HA 4.551 4.551 3.260 1.291 RESID 97 (M): C 177.257 177.257 177.482 -0.225 RESID 97 (M): CA 59.753 59.753 58.136 1.617 RESID 97 (M): CB 32.515 32.515 31.543 0.972 RESID 97 (M): H 7.336 7.336 8.550 -1.214 RESID 98 (D): N 118.159 118.159 120.155 -1.996 RESID 98 (D): HA 4.315 4.315 4.258 0.057 RESID 98 (D): C 178.771 178.771 178.210 0.561 RESID 98 (D): CA 57.604 57.604 57.358 0.245 RESID 98 (D): CB 39.664 39.664 40.903 -1.239 RESID 98 (D): H 8.712 8.712 8.189 0.523 RESID 99 (N): N 120.354 120.354 118.409 1.945 RESID 99 (N): HA 4.480 4.480 4.579 -0.099 RESID 99 (N): C 178.232 178.232 177.704 0.528 RESID 99 (N): CA 56.300 56.300 55.931 0.369 RESID 99 (N): CB 38.448 38.448 39.289 -0.841 RESID 99 (N): H 8.084 8.084 7.543 0.541 RESID 100 (I): N 120.990 120.990 121.261 -0.271 RESID 100 (I): HA 3.637 3.637 3.751 -0.114 RESID 100 (I): C 177.463 177.463 178.220 -0.757 RESID 100 (I): CA 62.773 62.773 65.136 -2.363 RESID 100 (I): CB 35.467 35.467 36.866 -1.399 RESID 100 (I): H 8.017 8.017 8.795 -0.778 RESID 101 (K): N 120.814 120.814 119.581 1.233 RESID 101 (K): HA 3.635 3.635 3.767 -0.132 RESID 101 (K): C 177.365 177.365 178.920 -1.555 RESID 101 (K): CA 60.636 60.636 60.051 0.585 RESID 101 (K): CB 32.991 32.991 32.117 0.874 RESID 101 (K): H 8.944 8.944 7.975 0.969 RESID 102 (M): N 116.514 116.514 116.503 0.011 RESID 102 (M): HA 4.209 4.209 4.535 -0.326 RESID 102 (M): C 178.925 178.925 178.201 0.724 RESID 102 (M): CA 58.720 58.720 58.758 -0.037 RESID 102 (M): CB 32.299 32.299 32.375 -0.076 RESID 102 (M): H 8.123 8.123 7.478 0.645 RESID 103 (T): N 118.583 118.583 118.484 0.099 RESID 103 (T): HA 3.882 3.882 3.992 -0.110 RESID 103 (T): C 176.474 176.474 176.938 -0.464 RESID 103 (T): CA 66.489 66.489 67.474 -0.985 RESID 103 (T): CB 67.864 67.864 68.622 -0.758 RESID 103 (T): H 7.768 7.768 8.471 -0.703 RESID 104 (L): N 119.575 119.575 121.406 -1.831 RESID 104 (L): HA 3.882 3.882 3.907 -0.025 RESID 104 (L): C 177.935 177.935 178.853 -0.918 RESID 104 (L): CA 57.976 57.976 58.659 -0.683 RESID 104 (L): CB 42.322 42.322 41.084 1.238 RESID 104 (L): H 8.537 8.537 8.668 -0.131 RESID 105 (Q): N 119.463 119.463 116.978 2.485 RESID 105 (Q): HA 3.709 3.709 3.808 -0.099 RESID 105 (Q): C 178.507 178.507 178.665 -0.158 RESID 105 (Q): CA 59.740 59.740 58.693 1.047 RESID 105 (Q): CB 28.639 28.639 27.786 0.853 RESID 105 (Q): H 8.736 8.736 7.815 0.921 RESID 106 (Q): N 118.984 118.984 119.461 -0.477 RESID 106 (Q): HA 3.976 3.976 4.029 -0.053 RESID 106 (Q): C 178.454 178.454 178.137 0.317 RESID 106 (Q): CA 59.018 59.018 58.669 0.349 RESID 106 (Q): CB 28.452 28.452 28.671 -0.219 RESID 106 (Q): H 7.689 7.689 8.265 -0.576 RESID 107 (I): N 119.928 119.928 117.461 2.467 RESID 107 (I): HA 3.463 3.463 3.937 -0.474 RESID 107 (I): C 177.492 177.492 178.022 -0.530 RESID 107 (I): CA 65.442 65.442 64.051 1.391 RESID 107 (I): CB 39.495 39.495 38.688 0.807 RESID 107 (I): H 7.910 7.910 7.493 0.417 RESID 108 (I): N 117.958 117.958 121.613 -3.655 RESID 108 (I): HA 3.759 3.759 1.367 2.392 RESID 108 (I): C 178.625 178.625 177.774 0.851 RESID 108 (I): CA 65.579 65.579 65.074 0.505 RESID 108 (I): CB 38.252 38.252 36.449 1.803 RESID 108 (I): H 8.767 8.767 8.561 0.206 RESID 109 (S): N 113.450 113.450 115.330 -1.880 RESID 109 (S): HA 4.271 4.271 3.961 0.310 RESID 109 (S): C 175.966 175.966 176.428 -0.462 RESID 109 (S): CA 62.205 62.205 61.365 0.840 RESID 109 (S): CB 63.094 63.094 62.623 0.471 RESID 109 (S): H 7.797 7.797 8.164 -0.367 RESID 110 (R): N 120.739 120.739 120.798 -0.059 RESID 110 (R): HA 4.119 4.119 4.149 -0.030 RESID 110 (R): C 179.056 179.056 179.196 -0.140 RESID 110 (R): CA 58.820 58.820 58.892 -0.072 RESID 110 (R): CB 29.799 29.799 30.225 -0.426 RESID 110 (R): H 7.450 7.450 8.191 -0.741 RESID 111 (Y): N 117.972 117.972 119.225 -1.253 RESID 111 (Y): HA 4.706 4.706 4.317 0.389 RESID 111 (Y): C 177.853 177.853 177.873 -0.020 RESID 111 (Y): CA 58.613 58.613 58.129 0.484 RESID 111 (Y): CB 37.308 37.308 37.404 -0.096 RESID 111 (Y): H 7.558 7.558 8.470 -0.912 RESID 112 (K): N 120.615 120.615 118.569 2.046 RESID 112 (K): HA 4.381 4.381 4.172 0.209 RESID 112 (K): C 177.893 177.893 177.880 0.013 RESID 112 (K): CA 57.589 57.589 57.599 -0.010 RESID 112 (K): CB 32.603 32.603 31.997 0.606 RESID 112 (K): H 8.080 8.080 7.522 0.558 RESID 113 (D): N 120.325 120.325 120.014 0.311 RESID 113 (D): HA 4.644 4.644 4.482 0.162 RESID 113 (D): C 176.950 176.950 177.241 -0.291 RESID 113 (D): CA 55.263 55.263 55.983 -0.721 RESID 113 (D): CB 40.891 40.891 40.960 -0.069 RESID 113 (D): H 8.191 8.191 8.280 -0.089 RESID 114 (A): N 122.906 122.906 120.201 2.705 RESID 114 (A): HA 4.348 4.348 4.346 0.002 RESID 114 (A): C 178.055 178.055 177.884 0.171 RESID 114 (A): CA 53.174 53.174 52.106 1.068 RESID 114 (A): CB 19.100 19.100 19.563 -0.463 RESID 114 (A): H 7.900 7.900 7.627 0.273 N HA C CA CB H RESID 3 (H): -0.816 0.332 -0.743 -1.948 -0.343 -0.055 RESID 4 (S): 2.394 0.584 0.752 -0.087 -0.822 0.222 RESID 5 (G): 1.560 ----- -0.778 -0.195 ----- -0.351 RESID 6 (A): 1.872 0.419 1.007 1.197 -0.854 0.244 RESID 7 (A): -2.154 0.219 1.050 0.856 1.662 0.580 RESID 8 (I): 5.632 -0.275 0.685 1.598 1.559 0.949 RESID 9 (F): 1.102 -0.080 -0.750 1.123 -0.230 -0.190 RESID 10 (E): -1.090 -0.574 -0.436 -0.165 -1.492 -0.075 RESID 11 (K): -5.340 -0.480 0.002 0.502 -1.168 -0.517 RESID 12 (V): 2.682 0.139 0.011 0.436 -0.443 0.543 RESID 13 (S): 1.899 -0.480 1.080 2.001 -0.150 0.176 RESID 14 (G): -0.967 ----- -0.034 2.024 ----- -0.489 RESID 15 (I): 3.123 0.294 0.923 0.162 -0.030 -0.002 RESID 16 (I): 1.601 0.403 -0.990 0.059 1.032 0.372 RESID 17 (A): -2.132 0.110 -0.063 0.226 0.471 0.989 RESID 18 (I): -2.312 0.342 -1.352 -0.571 -0.086 -0.287 RESID 19 (N): 2.792 0.290 -0.020 -0.130 -0.105 0.480 RESID 20 (E): -2.373 0.475 0.009 -2.002 1.008 0.712 RESID 21 (D): 3.709 0.049 -0.321 0.660 -0.282 0.443 RESID 22 (V): -4.043 -0.006 -1.045 -0.436 0.194 -0.374 RESID 23 (S): 0.008 0.136 ----- -3.354 1.561 0.022 RESID 24 (P): ----- 0.379 -0.968 0.595 2.464 ----- RESID 25 (A): -2.120 0.178 -0.766 0.511 0.330 -0.200 RESID 26 (E): 1.481 -0.093 -0.357 -1.534 1.820 -0.121 RESID 27 (L): 2.979 -0.296 -1.016 0.441 1.228 -0.171 RESID 28 (T): 1.837 0.063 -0.887 -0.411 2.052 0.202 RESID 29 (W): -2.790 0.310 -0.643 -0.270 0.913 -0.162 RESID 30 (R): -1.938 0.018 -0.360 0.175 1.373 -1.473 RESID 31 (S): 0.075 0.769 1.044 -0.661 0.477 -0.524 RESID 32 (T): -0.290 -0.251 0.204 0.986 -0.428 0.273 RESID 33 (D): -2.610 -0.017 0.702 0.670 -0.392 0.393 RESID 34 (G): 1.054 ----- -0.808 0.097 ----- 0.222 RESID 35 (D): -0.853 -0.006 -1.080 0.108 -0.295 0.351 RESID 36 (K): 3.879 0.442 1.058 0.166 0.811 -0.041 RESID 37 (V): 2.074 0.167 1.090 -0.541 0.686 0.179 RESID 38 (H): -1.806 0.072 -1.315 1.199 0.837 0.020 RESID 39 (T): 3.316 0.050 -0.666 0.067 1.081 -0.237 RESID 40 (V): 0.982 -0.239 0.757 0.463 -1.731 0.095 RESID 41 (V): 1.213 -0.486 2.767 2.667 -0.306 0.339 RESID 42 (L): 1.456 -0.118 -1.740 1.199 -0.605 0.538 RESID 43 (S): -1.904 0.027 -0.705 -0.837 -2.069 -1.147 RESID 44 (T): -3.470 0.274 -2.293 -1.832 0.771 -0.058 RESID 45 (I): -2.650 0.038 -2.094 -3.415 0.486 -0.963 RESID 46 (D): -1.415 0.296 -0.071 -1.523 2.773 0.437 RESID 47 (K): -0.235 0.260 -1.231 -0.755 2.237 0.189 RESID 48 (L): 1.322 0.139 -1.933 -0.926 2.518 0.560 RESID 49 (Q): -3.953 0.776 0.621 -0.496 1.546 -0.038 RESID 50 (A): -1.928 0.572 1.086 -0.608 2.272 0.881 RESID 51 (T): -1.613 0.339 ----- -1.769 -0.782 -0.398 RESID 52 (P): ----- 0.087 1.543 0.340 0.447 ----- RESID 53 (A): 4.133 -0.026 -1.561 0.234 -0.773 0.678 RESID 54 (S): -4.733 -0.137 0.370 -0.880 -0.202 -0.370 RESID 55 (S): -0.478 0.066 -0.028 -1.412 0.018 -0.162 RESID 56 (E): 0.312 0.056 1.939 -1.018 -0.508 -0.003 RESID 57 (K): 4.513 -0.481 0.365 1.612 -1.496 0.699 RESID 58 (M): 5.413 -0.540 -0.928 0.100 -0.362 0.204 RESID 59 (M): 0.257 0.533 0.572 -0.444 1.896 -0.939 RESID 60 (L): -3.783 0.539 0.615 -0.577 2.414 -0.498 RESID 61 (R): -1.278 -0.241 -0.736 0.322 -0.107 -0.327 RESID 62 (L): 1.335 -0.030 -0.467 0.075 -1.395 -0.175 RESID 63 (I): -1.360 0.441 0.129 -0.347 0.267 -0.032 RESID 64 (G): 5.209 ----- -0.699 1.703 ----- 1.004 RESID 65 (K): -7.226 0.000 1.610 -0.515 1.969 0.370 RESID 66 (V): -0.904 -0.144 -0.503 0.568 -1.210 0.387 RESID 67 (D): -0.613 -0.144 0.371 -0.763 0.825 -0.317 RESID 68 (E): 5.023 -0.024 0.749 -0.874 0.124 0.598 RESID 69 (S): 2.307 -0.191 1.145 1.438 0.187 0.541 RESID 70 (K): -0.060 -0.016 -0.393 -0.536 -1.408 0.001 RESID 71 (K): 2.307 0.391 0.934 -0.442 1.563 -0.439 RESID 72 (R): -0.351 -0.023 -0.759 0.482 0.834 -0.538 RESID 73 (K): -3.969 0.363 0.721 -0.662 1.253 -0.255 RESID 74 (D): 3.374 -0.267 0.343 0.014 -1.890 0.665 RESID 75 (N): -2.272 -0.060 0.547 -0.233 -0.567 -0.262 RESID 76 (E): 0.892 -0.104 0.217 1.172 1.804 0.299 RESID 77 (G): -0.493 ----- 0.487 -0.511 ----- 0.384 RESID 78 (N): 1.468 0.007 0.473 0.811 0.511 0.207 RESID 79 (E): -1.711 0.097 0.657 0.349 0.960 -0.031 RESID 80 (V): -2.978 -0.030 1.073 0.338 -0.004 -0.525 RESID 81 (V): -2.621 -0.038 ----- 1.989 0.397 -0.229 RESID 82 (P): ----- 0.115 0.267 -0.690 -0.004 ----- RESID 83 (K): 1.748 0.019 ----- -0.101 -0.833 0.201 RESID 84 (P): ----- -0.292 0.869 -0.099 0.494 ----- RESID 85 (Q): -3.692 -0.139 -0.012 0.562 0.389 -0.085 RESID 86 (R): -3.117 0.376 -0.640 -0.234 1.250 -0.225 RESID 87 (H): -2.597 0.134 -0.106 -0.653 2.697 -0.500 RESID 88 (M): 3.819 0.751 -0.338 -0.128 0.569 0.565 RESID 89 (F): 0.467 -0.242 -0.282 0.637 2.564 -0.440 RESID 90 (S): -4.035 0.895 -1.029 -1.792 1.617 0.093 RESID 91 (F): -5.127 0.242 -1.201 -0.779 2.712 0.347 RESID 92 (N): -4.631 0.310 1.222 -0.659 0.877 0.241 RESID 93 (N): 1.692 0.139 0.067 -0.266 1.718 -0.643 RESID 94 (R): 4.699 -0.190 -0.544 0.250 0.115 0.334 RESID 95 (T): 1.180 -0.120 0.464 -0.197 -0.124 -0.210 RESID 96 (V): 0.273 0.045 -0.394 -0.225 0.703 -0.040 RESID 97 (M): -1.227 1.291 -0.225 1.617 0.972 -1.214 RESID 98 (D): -1.996 0.057 0.561 0.245 -1.239 0.523 RESID 99 (N): 1.945 -0.099 0.528 0.369 -0.841 0.541 RESID 100 (I): -0.271 -0.114 -0.757 -2.363 -1.399 -0.778 RESID 101 (K): 1.233 -0.132 -1.555 0.585 0.874 0.969 RESID 102 (M): 0.011 -0.326 0.724 -0.037 -0.076 0.645 RESID 103 (T): 0.099 -0.110 -0.464 -0.985 -0.758 -0.703 RESID 104 (L): -1.831 -0.025 -0.918 -0.683 1.238 -0.131 RESID 105 (Q): 2.485 -0.099 -0.158 1.047 0.853 0.921 RESID 106 (Q): -0.477 -0.053 0.317 0.349 -0.219 -0.576 RESID 107 (I): 2.467 -0.474 -0.530 1.391 0.807 0.417 RESID 108 (I): -3.655 2.392 0.851 0.505 1.803 0.206 RESID 109 (S): -1.880 0.310 -0.462 0.840 0.471 -0.367 RESID 110 (R): -0.059 -0.030 -0.140 -0.072 -0.426 -0.741 RESID 111 (Y): -1.253 0.389 -0.020 0.484 -0.096 -0.912 RESID 112 (K): 2.046 0.209 0.013 -0.010 0.606 0.558 RESID 113 (D): 0.311 0.162 -0.291 -0.721 -0.069 -0.089 RESID 114 (A): 2.705 0.002 0.171 1.068 -0.463 0.273 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 109 Average Difference: 0.074 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 118 Average Difference: -0.099 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 109 Average Difference: 0.060 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 113 Average Difference: 0.037 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 108 Average Difference: -0.410 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 109 Average Difference: -0.023 +/- 0.504 ppm