For BMRB entry 26022: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 120.621 1.566 RESID 2 (V): HA 4.091 4.091 4.020 0.071 RESID 2 (V): C 175.921 175.921 176.272 -0.351 RESID 2 (V): CA 62.057 62.057 64.117 -2.060 RESID 2 (V): CB 32.848 32.848 31.986 0.862 RESID 3 (K): N 125.437 125.437 120.123 5.314 RESID 3 (K): HA 4.289 4.289 4.583 -0.294 RESID 3 (K): C 176.155 176.155 175.266 0.889 RESID 3 (K): CA 56.323 56.323 56.126 0.197 RESID 3 (K): CB 33.320 33.320 29.890 3.430 RESID 3 (K): H 8.396 8.396 8.156 0.240 RESID 4 (D): N 121.937 121.937 120.727 1.210 RESID 4 (D): HA 4.289 4.289 4.727 -0.438 RESID 4 (D): C 176.319 176.319 176.224 0.095 RESID 4 (D): CA 54.029 54.029 55.274 -1.245 RESID 4 (D): CB 41.280 41.280 42.229 -0.949 RESID 4 (D): H 8.325 8.325 7.728 0.597 RESID 5 (E): N 122.369 122.369 120.724 1.645 RESID 5 (E): HA 4.250 4.250 4.257 -0.007 RESID 5 (E): C 177.045 177.045 176.235 0.810 RESID 5 (E): CA 56.930 56.930 57.773 -0.843 RESID 5 (E): CB 30.554 30.554 30.767 -0.213 RESID 5 (E): H 8.464 8.464 8.434 0.030 RESID 6 (K): N 121.437 121.437 118.988 2.449 RESID 6 (K): HA 4.282 4.282 4.516 -0.234 RESID 6 (K): C 177.185 177.185 175.950 1.235 RESID 6 (K): CA 56.930 56.930 55.895 1.035 RESID 6 (K): CB 32.713 32.713 33.673 -0.960 RESID 6 (K): H 8.390 8.390 7.786 0.604 RESID 7 (S): N 115.822 115.822 111.035 4.787 RESID 7 (S): HA 4.396 4.396 4.240 0.156 RESID 7 (S): C 174.609 174.609 174.674 -0.065 RESID 7 (S): CA 58.684 58.684 59.526 -0.842 RESID 7 (S): CB 63.608 63.608 62.055 1.553 RESID 7 (S): H 8.205 8.205 8.908 -0.703 RESID 8 (K): N 122.643 122.643 119.051 3.592 RESID 8 (K): HA 4.407 4.407 4.200 0.207 RESID 8 (K): C 176.694 176.694 176.717 -0.023 RESID 8 (K): CA 56.390 56.390 57.383 -0.993 RESID 8 (K): CB 33.185 33.185 32.779 0.406 RESID 8 (K): H 8.201 8.201 8.507 -0.306 RESID 9 (T): N 113.900 113.900 114.065 -0.165 RESID 9 (T): HA 4.341 4.341 4.271 0.070 RESID 9 (T): C 173.438 173.438 172.983 0.455 RESID 9 (T): CA 62.529 62.529 62.329 0.200 RESID 9 (T): CB 69.342 69.342 68.319 1.023 RESID 10 (L): N 124.082 124.082 126.697 -2.615 RESID 10 (L): HA 4.858 4.858 4.566 0.292 RESID 10 (L): C 175.804 175.804 174.678 1.126 RESID 10 (L): CA 53.759 53.759 54.332 -0.573 RESID 10 (L): CB 44.653 44.653 45.695 -1.042 RESID 10 (L): H 7.786 7.786 7.926 -0.140 RESID 11 (F): N 120.942 120.942 125.752 -4.810 RESID 11 (F): HA 4.862 4.862 4.901 -0.039 RESID 11 (F): C 173.578 173.578 173.743 -0.165 RESID 11 (F): CA 56.120 56.120 56.416 -0.296 RESID 11 (F): CB 41.212 41.212 42.904 -1.692 RESID 11 (F): H 8.889 8.889 9.322 -0.433 RESID 12 (E): N 119.958 119.958 125.267 -5.309 RESID 12 (E): HA 5.539 5.539 5.152 0.387 RESID 12 (E): C 176.295 176.295 174.932 1.363 RESID 12 (E): CA 54.501 54.501 54.402 0.099 RESID 12 (E): CB 31.768 31.768 32.245 -0.477 RESID 12 (E): H 8.285 8.285 7.738 0.547 RESID 13 (V): N 120.742 120.742 125.381 -4.639 RESID 13 (V): HA 4.570 4.570 4.283 0.287 RESID 13 (V): C 173.415 173.415 174.906 -1.491 RESID 13 (V): CA 59.696 59.696 60.532 -0.836 RESID 13 (V): CB 36.018 36.018 34.150 1.868 RESID 14 (E): N 122.848 122.848 126.741 -3.893 RESID 14 (E): HA 5.226 5.226 4.968 0.258 RESID 14 (E): C 176.295 176.295 175.998 0.297 RESID 14 (E): CA 55.243 55.243 55.816 -0.573 RESID 14 (E): CB 32.173 32.173 30.879 1.294 RESID 14 (E): H 8.492 8.492 8.921 -0.429 RESID 15 (G): N 105.005 105.005 111.202 -6.197 RESID 15 (G): C 170.393 170.393 171.977 -1.584 RESID 15 (G): CA 46.002 46.002 44.676 1.326 RESID 15 (G): H 8.454 8.454 8.547 -0.093 RESID 16 (A): N 120.909 120.909 120.408 0.501 RESID 16 (A): HA 5.526 5.526 4.866 0.660 RESID 16 (A): C 176.834 176.834 175.231 1.603 RESID 16 (A): CA 49.644 49.644 51.031 -1.387 RESID 16 (A): CB 22.054 22.054 22.616 -0.562 RESID 16 (A): H 8.206 8.206 7.885 0.321 RESID 17 (V): N 122.567 122.567 121.874 0.693 RESID 17 (V): HA 4.380 4.380 4.054 0.326 RESID 17 (V): C 178.099 178.099 175.421 2.678 RESID 17 (V): CA 63.608 63.608 63.041 0.568 RESID 17 (V): CB 32.105 32.105 33.334 -1.229 RESID 18 (T): N 120.937 120.937 123.914 -2.977 RESID 18 (T): HA 4.601 4.601 4.544 0.057 RESID 18 (T): C 175.312 175.312 173.993 1.319 RESID 18 (T): CA 61.517 61.517 62.072 -0.555 RESID 18 (T): CB 69.814 69.814 69.391 0.423 RESID 19 (A): N 121.258 121.258 123.147 -1.889 RESID 19 (A): HA 4.458 4.458 4.654 -0.196 RESID 19 (A): C 174.703 174.703 174.570 0.133 RESID 19 (A): CA 53.017 53.017 51.994 1.023 RESID 19 (A): CB 22.054 22.054 21.089 0.965 RESID 19 (A): H 7.716 7.716 7.675 0.041 RESID 20 (L): N 123.420 123.420 118.911 4.509 RESID 20 (L): HA 4.393 4.393 5.542 -1.149 RESID 20 (L): C 175.499 175.499 175.015 0.484 RESID 20 (L): CA 54.839 54.839 52.790 2.049 RESID 20 (L): CB 41.212 41.212 45.051 -3.839 RESID 20 (L): H 8.711 8.711 8.301 0.410 RESID 21 (L): N 124.718 124.718 121.449 3.269 RESID 21 (L): HA 4.714 4.714 4.906 -0.192 RESID 21 (L): C 174.328 174.328 175.521 -1.193 RESID 21 (L): CA 52.680 52.680 52.003 0.677 RESID 21 (L): CB 41.684 41.684 43.566 -1.883 RESID 21 (L): H 7.773 7.773 8.429 -0.656 RESID 22 (P): HA 4.380 4.380 4.312 0.068 RESID 22 (P): C 175.616 175.616 176.016 -0.400 RESID 22 (P): CA 62.529 62.529 64.439 -1.910 RESID 22 (P): CB 32.240 32.240 31.328 0.913 RESID 23 (A): N 120.693 120.693 119.483 1.210 RESID 23 (A): HA 4.302 4.302 4.496 -0.194 RESID 23 (A): C 176.178 176.178 176.661 -0.483 RESID 23 (A): CA 52.882 52.882 50.838 2.044 RESID 23 (A): CB 17.336 17.336 18.186 -0.850 RESID 23 (A): H 8.675 8.675 7.668 1.007 RESID 24 (A): N 115.540 115.540 119.890 -4.350 RESID 24 (A): HA 3.820 3.820 3.694 0.126 RESID 24 (A): C 175.546 175.546 175.422 0.124 RESID 24 (A): CA 52.613 52.613 52.932 -0.319 RESID 24 (A): CB 16.590 16.590 17.032 -0.442 RESID 24 (A): H 8.381 8.381 7.788 0.593 RESID 25 (E): N 114.082 114.082 117.435 -3.353 RESID 25 (E): HA 5.148 5.148 3.715 1.433 RESID 25 (E): C 175.757 175.757 174.392 1.365 RESID 25 (E): CA 54.911 54.911 54.319 0.592 RESID 25 (E): CB 32.645 32.645 31.306 1.339 RESID 25 (E): H 6.378 6.378 7.120 -0.742 RESID 26 (F): N 117.365 117.365 124.576 -7.211 RESID 26 (F): HA 4.979 4.979 4.875 0.104 RESID 26 (F): C 174.960 174.960 175.014 -0.054 RESID 26 (F): CA 56.862 56.862 56.699 0.163 RESID 26 (F): CB 43.371 43.371 40.354 3.017 RESID 26 (F): H 8.950 8.950 8.659 0.291 RESID 27 (R): N 125.082 125.082 123.938 1.144 RESID 27 (R): HA 4.992 4.992 5.097 -0.105 RESID 27 (R): C 175.148 175.148 175.569 -0.421 RESID 27 (R): CA 56.323 56.323 55.231 1.092 RESID 27 (R): CB 32.240 32.240 31.732 0.508 RESID 27 (R): H 8.799 8.799 8.749 0.050 RESID 28 (V): N 127.456 127.456 120.217 7.239 RESID 28 (V): HA 4.757 4.757 4.821 -0.064 RESID 28 (V): C 173.602 173.602 174.231 -0.629 RESID 28 (V): CA 60.303 60.303 59.782 0.521 RESID 28 (V): CB 35.681 35.681 34.863 0.818 RESID 29 (K): N 128.096 128.096 121.883 6.213 RESID 29 (K): HA 4.354 4.354 5.052 -0.698 RESID 29 (K): C 176.740 176.740 175.101 1.639 RESID 29 (K): CA 55.041 55.041 53.671 1.370 RESID 29 (K): CB 34.062 34.062 34.067 -0.005 RESID 29 (K): H 9.268 9.268 8.977 0.291 RESID 30 (L): N 129.600 129.600 126.151 3.449 RESID 30 (L): HA 4.653 4.653 4.452 0.201 RESID 30 (L): C 178.193 178.193 177.213 0.980 RESID 30 (L): CA 54.771 54.771 54.363 0.408 RESID 30 (L): CB 42.224 42.224 44.409 -2.185 RESID 30 (L): H 9.000 9.000 8.960 0.040 RESID 31 (D): N 120.478 120.478 124.798 -4.320 RESID 31 (D): HA 4.458 4.458 4.414 0.044 RESID 31 (D): C 176.155 176.155 176.329 -0.174 RESID 31 (D): CA 55.918 55.918 56.924 -1.006 RESID 31 (D): CB 39.593 39.593 40.555 -0.962 RESID 31 (D): H 8.698 8.698 8.802 -0.104 RESID 32 (N): N 115.450 115.450 117.033 -1.583 RESID 32 (N): HA 4.588 4.588 4.708 -0.120 RESID 32 (N): C 175.335 175.335 174.427 0.908 RESID 32 (N): CA 53.152 53.152 53.022 0.130 RESID 32 (N): CB 37.367 37.367 38.608 -1.241 RESID 32 (N): H 7.680 7.680 7.724 -0.044 RESID 33 (E): N 111.790 111.790 117.317 -5.527 RESID 33 (E): HA 3.898 3.898 3.859 0.039 RESID 33 (E): C 175.733 175.733 174.383 1.350 RESID 33 (E): CA 58.144 58.144 57.693 0.451 RESID 33 (E): CB 28.242 28.242 27.533 0.709 RESID 33 (E): H 8.097 8.097 7.759 0.338 RESID 34 (H): N 119.193 119.193 118.274 0.919 RESID 34 (H): HA 4.201 4.201 4.819 -0.618 RESID 34 (H): C 173.789 173.789 173.767 0.022 RESID 34 (H): CA 56.053 56.053 54.579 1.474 RESID 34 (H): CB 30.487 30.487 32.638 -2.151 RESID 34 (H): H 7.890 7.890 7.681 0.209 RESID 35 (E): HA 5.400 5.400 5.314 0.086 RESID 35 (E): C 175.944 175.944 176.315 -0.371 RESID 35 (E): CA 55.109 55.109 55.673 -0.564 RESID 35 (E): CB 32.308 32.308 30.140 2.168 RESID 36 (I): N 119.077 119.077 118.462 0.615 RESID 36 (I): HA 4.686 4.686 4.621 0.065 RESID 36 (I): C 173.790 173.790 174.575 -0.785 RESID 36 (I): CA 59.156 59.156 59.078 0.078 RESID 36 (I): CB 42.696 42.696 41.712 0.983 RESID 37 (I): N 122.787 122.787 120.764 2.023 RESID 37 (I): HA 4.778 4.778 4.236 0.542 RESID 37 (I): C 177.057 177.057 175.436 1.621 RESID 37 (I): CA 59.723 59.723 61.301 -1.578 RESID 37 (I): CB 37.949 37.949 38.983 -1.034 RESID 38 (C): N 122.357 122.357 123.247 -0.890 RESID 38 (C): HA 5.708 5.708 5.337 0.371 RESID 38 (C): C 174.258 174.258 173.365 0.893 RESID 38 (C): CA 56.930 56.930 56.882 0.048 RESID 38 (C): CB 33.252 33.252 31.002 2.250 RESID 38 (C): H 9.512 9.512 8.517 0.995 RESID 39 (H): N 117.101 117.101 119.296 -2.195 RESID 39 (H): HA 5.526 5.526 5.043 0.483 RESID 39 (H): C 174.516 174.516 174.679 -0.163 RESID 39 (H): CA 54.097 54.097 55.126 -1.029 RESID 39 (H): CB 31.701 31.701 34.972 -3.271 RESID 39 (H): H 7.597 7.597 9.381 -1.784 RESID 40 (V): N 117.923 117.923 119.314 -1.391 RESID 40 (V): HA 4.614 4.614 4.434 0.180 RESID 40 (V): C 175.804 175.804 175.846 -0.042 RESID 40 (V): CA 61.382 61.382 62.801 -1.419 RESID 40 (V): CB 33.396 33.396 31.760 1.636 RESID 41 (S): N 119.242 119.242 122.396 -3.154 RESID 41 (S): HA 4.550 4.550 4.711 -0.161 RESID 41 (S): C 174.656 174.656 173.526 1.130 RESID 41 (S): CA 58.126 58.126 58.150 -0.024 RESID 41 (S): CB 63.470 63.470 64.156 -0.686 RESID 41 (S): H 8.341 8.341 8.912 -0.571 RESID 42 (G): N 110.569 110.569 109.061 1.508 RESID 42 (G): C 173.829 173.829 173.891 -0.062 RESID 42 (G): CA 45.257 45.257 45.128 0.129 RESID 42 (G): H 8.380 8.380 7.825 0.555 RESID 43 (K): HA 3.977 3.977 4.089 -0.112 RESID 43 (K): C 179.363 179.363 178.296 1.067 RESID 43 (K): CA 59.628 59.628 58.111 1.517 RESID 43 (K): CB 32.510 32.510 32.445 0.065 RESID 44 (V): N 120.404 120.404 118.499 1.905 RESID 44 (V): HA 3.661 3.661 3.612 0.049 RESID 44 (V): C 179.785 179.785 177.650 2.135 RESID 44 (V): CA 65.425 65.425 65.446 -0.021 RESID 44 (V): CB 31.500 31.500 31.293 0.207 RESID 45 (R): N 123.687 123.687 118.368 5.319 RESID 45 (R): HA 4.054 4.054 4.138 -0.084 RESID 45 (R): C 179.504 179.504 178.327 1.177 RESID 45 (R): CA 59.669 59.669 58.584 1.085 RESID 45 (R): CB 30.417 30.417 29.931 0.486 RESID 45 (R): H 8.608 8.608 7.754 0.854 RESID 46 (R): N 118.506 118.506 118.568 -0.062 RESID 46 (R): HA 4.148 4.148 4.291 -0.143 RESID 46 (R): C 177.396 177.396 178.301 -0.905 RESID 46 (R): CA 58.481 58.481 57.452 1.029 RESID 46 (R): CB 30.554 30.554 30.190 0.364 RESID 46 (R): H 8.474 8.474 7.602 0.872 RESID 47 (S): N 114.263 114.263 113.490 0.773 RESID 47 (S): HA 4.393 4.393 4.394 -0.001 RESID 47 (S): C 174.070 174.070 173.895 0.175 RESID 47 (S): CA 59.696 59.696 59.120 0.577 RESID 47 (S): CB 64.013 64.013 63.847 0.166 RESID 47 (S): H 7.645 7.645 8.178 -0.533 RESID 48 (K): N 115.405 115.405 119.383 -3.978 RESID 48 (K): HA 3.990 3.990 4.073 -0.083 RESID 48 (K): C 175.804 175.804 175.341 0.463 RESID 48 (K): CA 57.537 57.537 56.970 0.567 RESID 48 (K): CB 29.947 29.947 30.192 -0.245 RESID 48 (K): H 7.821 7.821 7.730 0.091 RESID 49 (I): N 117.265 117.265 121.059 -3.794 RESID 49 (I): HA 4.041 4.041 4.255 -0.214 RESID 49 (I): C 175.125 175.125 176.338 -1.213 RESID 49 (I): CA 61.315 61.315 58.716 2.599 RESID 49 (I): CB 38.919 38.919 38.953 -0.034 RESID 50 (R): N 126.687 126.687 126.353 0.334 RESID 50 (R): HA 4.471 4.471 4.453 0.018 RESID 50 (R): C 175.007 175.007 175.325 -0.318 RESID 50 (R): CA 55.176 55.176 55.615 -0.439 RESID 50 (R): CB 31.026 31.026 30.809 0.217 RESID 50 (R): H 8.437 8.437 8.425 0.012 RESID 51 (I): N 127.722 127.722 126.680 1.042 RESID 51 (I): HA 4.276 4.276 3.974 0.302 RESID 51 (I): C 174.726 174.726 175.679 -0.953 RESID 51 (I): CA 60.235 60.235 60.486 -0.251 RESID 51 (I): CB 37.772 37.772 37.862 -0.090 RESID 52 (I): N 121.888 121.888 123.477 -1.589 RESID 52 (I): HA 4.781 4.781 4.508 0.273 RESID 52 (I): C 175.733 175.733 174.917 0.816 RESID 52 (I): CA 59.021 59.021 59.329 -0.308 RESID 52 (I): CB 42.089 42.089 40.730 1.359 RESID 53 (I): N 119.363 119.363 123.715 -4.352 RESID 53 (I): HA 3.338 3.338 3.919 -0.581 RESID 53 (I): C 177.021 177.021 177.058 -0.037 RESID 53 (I): CA 64.274 64.274 62.448 1.826 RESID 53 (I): CB 37.256 37.256 37.925 -0.669 RESID 54 (G): N 116.136 116.136 115.434 0.702 RESID 54 (G): C 174.844 174.844 173.884 0.960 RESID 54 (G): CA 45.188 45.188 44.718 0.470 RESID 54 (G): H 8.853 8.853 8.964 -0.111 RESID 55 (D): N 121.946 121.946 120.837 1.109 RESID 55 (D): HA 4.588 4.588 4.856 -0.268 RESID 55 (D): C 175.804 175.804 175.193 0.611 RESID 55 (D): CA 55.200 55.200 52.482 2.718 RESID 55 (D): CB 41.048 41.048 42.049 -1.001 RESID 55 (D): H 8.054 8.054 7.681 0.373 RESID 56 (R): N 120.974 120.974 119.684 1.290 RESID 56 (R): HA 5.200 5.200 4.556 0.644 RESID 56 (R): C 176.483 176.483 175.815 0.668 RESID 56 (R): CA 54.097 54.097 55.704 -1.607 RESID 56 (R): CB 30.689 30.689 30.486 0.203 RESID 56 (R): H 8.766 8.766 8.374 0.392 RESID 57 (V): N 114.943 114.943 114.129 0.814 RESID 57 (V): HA 4.965 4.965 4.386 0.579 RESID 57 (V): C 172.243 172.243 173.670 -1.427 RESID 57 (V): CA 58.077 58.077 60.308 -2.231 RESID 57 (V): CB 36.288 36.288 35.171 1.117 RESID 58 (L): N 122.410 122.410 124.946 -2.536 RESID 58 (L): HA 4.731 4.731 5.095 -0.364 RESID 58 (L): C 174.773 174.773 175.636 -0.863 RESID 58 (L): CA 53.085 53.085 53.478 -0.393 RESID 58 (L): CB 45.788 45.788 43.723 2.065 RESID 58 (L): H 8.382 8.382 7.927 0.455 RESID 59 (V): N 127.937 127.937 128.978 -1.041 RESID 59 (V): HA 4.744 4.744 4.418 0.326 RESID 59 (V): C 174.141 174.141 174.984 -0.843 RESID 59 (V): CA 60.279 60.279 61.781 -1.502 RESID 59 (V): CB 34.399 34.399 31.929 2.470 RESID 60 (E): N 124.832 124.832 130.148 -5.316 RESID 60 (E): HA 5.304 5.304 5.015 0.289 RESID 60 (E): C 176.155 176.155 175.669 0.486 RESID 60 (E): CA 54.164 54.164 55.397 -1.233 RESID 60 (E): CB 33.803 33.803 30.383 3.420 RESID 60 (E): H 9.142 9.142 8.731 0.411 RESID 61 (M): N 124.187 124.187 123.028 1.159 RESID 61 (M): HA 4.899 4.899 5.069 -0.170 RESID 61 (M): C 173.953 173.953 173.593 0.360 RESID 61 (M): CA 54.232 54.232 53.333 0.899 RESID 61 (M): CB 37.256 37.256 37.051 0.205 RESID 61 (M): H 8.984 8.984 9.034 -0.050 RESID 62 (S): N 116.623 116.623 115.477 1.146 RESID 62 (S): HA 4.263 4.263 4.715 -0.452 RESID 62 (S): C 176.413 176.413 175.253 1.160 RESID 62 (S): CA 56.893 56.893 55.442 1.451 RESID 62 (S): CB 65.362 65.362 64.801 0.561 RESID 62 (S): H 9.167 9.167 8.752 0.415 RESID 63 (I): N 121.187 121.187 124.778 -3.591 RESID 63 (I): HA 3.989 3.989 3.892 0.097 RESID 63 (I): C 176.623 176.623 176.795 -0.172 RESID 63 (I): CA 63.878 63.878 60.870 3.008 RESID 63 (I): CB 38.244 38.244 36.770 1.474 RESID 64 (Y): N 120.214 120.214 119.271 0.943 RESID 64 (Y): HA 4.432 4.432 4.223 0.209 RESID 64 (Y): C 177.092 177.092 176.988 0.104 RESID 64 (Y): CA 59.156 59.156 60.547 -1.391 RESID 64 (Y): CB 38.109 38.109 38.376 -0.267 RESID 64 (Y): H 7.762 7.762 7.283 0.479 RESID 65 (D): N 121.338 121.338 114.339 6.999 RESID 65 (D): HA 4.495 4.495 4.594 -0.099 RESID 65 (D): C 177.349 177.349 178.252 -0.903 RESID 65 (D): CA 55.243 55.243 54.805 0.438 RESID 65 (D): CB 40.538 40.538 41.028 -0.490 RESID 65 (D): H 7.798 7.798 8.716 -0.918 RESID 66 (R): N 121.118 121.118 122.578 -1.460 RESID 66 (R): HA 4.069 4.069 4.095 -0.026 RESID 66 (R): C 178.448 178.448 176.786 1.662 RESID 66 (R): CA 58.401 58.401 59.060 -0.659 RESID 66 (R): CB 30.184 30.184 29.035 1.149 RESID 66 (R): H 8.382 8.382 8.774 -0.392 RESID 67 (N): N 117.334 117.334 116.337 0.997 RESID 67 (N): HA 4.601 4.601 4.955 -0.354 RESID 67 (N): C 175.288 175.288 174.817 0.471 RESID 67 (N): CA 54.097 54.097 52.611 1.486 RESID 67 (N): CB 38.514 38.514 37.660 0.855 RESID 67 (N): H 8.194 8.194 8.098 0.096 RESID 68 (A): N 122.187 122.187 122.629 -0.442 RESID 68 (A): HA 4.575 4.575 4.519 0.056 RESID 68 (A): C 176.272 176.272 178.620 -2.348 RESID 68 (A): CA 52.478 52.478 53.869 -1.391 RESID 68 (A): CB 19.086 19.086 19.250 -0.164 RESID 68 (A): H 7.658 7.658 7.502 0.156 RESID 69 (K): N 116.931 116.931 116.783 0.148 RESID 69 (K): HA 4.197 4.197 4.225 -0.028 RESID 69 (K): C 176.085 176.085 175.486 0.599 RESID 69 (K): CA 56.728 56.728 58.062 -1.334 RESID 69 (K): CB 31.566 31.566 33.150 -1.584 RESID 69 (K): H 8.255 8.255 8.318 -0.063 RESID 70 (K): N 119.854 119.854 114.901 4.953 RESID 70 (K): HA 5.526 5.526 5.244 0.282 RESID 70 (K): C 175.171 175.171 175.476 -0.305 RESID 70 (K): CA 54.704 54.704 54.316 0.388 RESID 70 (K): CB 36.850 36.850 35.670 1.180 RESID 70 (K): H 8.182 8.182 7.458 0.724 RESID 71 (G): N 103.604 103.604 107.608 -4.004 RESID 71 (G): C 171.541 171.541 173.014 -1.473 RESID 71 (G): CA 45.462 45.462 43.137 2.325 RESID 71 (G): H 7.780 7.780 8.474 -0.694 RESID 72 (R): N 119.187 119.187 120.245 -1.058 RESID 72 (R): HA 4.861 4.861 5.126 -0.265 RESID 72 (R): C 175.570 175.570 175.633 -0.063 RESID 72 (R): CA 53.624 53.624 55.409 -1.785 RESID 72 (R): CB 34.129 34.129 31.067 3.062 RESID 72 (R): H 8.007 8.007 8.635 -0.628 RESID 73 (I): N 125.721 125.721 125.544 0.177 RESID 73 (I): HA 4.263 4.263 4.680 -0.417 RESID 73 (I): C 175.312 175.312 174.136 1.176 RESID 73 (I): CA 62.259 62.259 60.058 2.201 RESID 73 (I): CB 39.423 39.423 39.976 -0.553 RESID 74 (I): N 120.540 120.540 128.143 -7.603 RESID 74 (I): HA 4.596 4.596 4.282 0.314 RESID 74 (I): C 176.249 176.249 174.025 2.224 RESID 74 (I): CA 60.910 60.910 60.707 0.203 RESID 74 (I): CB 39.863 39.863 40.103 -0.240 RESID 75 (R): N 118.582 118.582 116.907 1.675 RESID 75 (R): HA 4.289 4.289 4.296 -0.007 RESID 75 (R): C 173.883 173.883 174.189 -0.306 RESID 75 (R): CA 56.390 56.390 55.268 1.122 RESID 75 (R): CB 34.669 34.669 32.102 2.567 RESID 75 (R): H 7.397 7.397 7.772 -0.375 RESID 76 (R): N 125.606 125.606 121.848 3.758 RESID 76 (R): HA 4.609 4.609 4.286 0.323 RESID 76 (R): C 175.312 175.312 175.737 -0.425 RESID 76 (R): CA 55.810 55.810 55.906 -0.096 RESID 76 (R): CB 31.094 31.094 29.767 1.327 RESID 76 (R): H 9.094 9.094 8.227 0.867 RESID 77 (L): N 128.575 128.575 122.692 5.883 RESID 77 (L): HA 4.372 4.372 4.503 -0.131 RESID 77 (L): C 176.225 176.225 176.457 -0.232 RESID 77 (L): CA 54.704 54.704 54.298 0.406 RESID 77 (L): CB 42.292 42.292 42.655 -0.363 RESID 77 (L): H 8.742 8.742 8.114 0.628 RESID 78 (K): N 119.592 119.592 119.956 -0.364 RESID 78 (K): HA 4.302 4.302 4.296 0.006 RESID 78 (K): C 176.296 176.296 177.960 -1.664 RESID 78 (K): CA 56.390 56.390 56.235 0.155 RESID 78 (K): CB 33.994 33.994 32.203 1.791 RESID 78 (K): H 8.090 8.090 8.391 -0.301 RESID 79 (G): N 110.854 110.854 113.808 -2.954 RESID 79 (G): C 174.328 174.328 174.169 0.159 RESID 79 (G): CA 44.990 44.990 44.648 0.342 RESID 79 (G): H 8.520 8.520 8.696 -0.176 RESID 80 (T): N 114.187 114.187 111.457 2.730 RESID 80 (T): HA 4.237 4.237 3.927 0.310 RESID 80 (T): C 175.054 175.054 174.281 0.773 RESID 80 (T): CA 62.242 62.242 62.726 -0.484 RESID 80 (T): CB 69.826 69.826 67.610 2.216 RESID 81 (S): N 117.958 117.958 113.218 4.740 RESID 81 (S): HA 4.449 4.449 4.431 0.018 RESID 81 (S): C 174.703 174.703 174.786 -0.083 RESID 81 (S): CA 58.481 58.481 58.846 -0.365 RESID 81 (S): CB 63.338 63.338 63.526 -0.188 RESID 81 (S): H 8.474 8.474 8.102 0.372 RESID 82 (D): HA 4.280 4.280 4.585 -0.305 RESID 82 (D): C 177.115 177.115 176.778 0.337 RESID 82 (D): CA 55.176 55.176 54.153 1.023 RESID 82 (D): CB 42.359 42.359 40.496 1.863 RESID 83 (R): N 121.531 121.531 120.093 1.438 RESID 83 (R): HA 4.346 4.346 4.160 0.186 RESID 83 (R): C 176.342 176.342 176.956 -0.614 RESID 83 (R): CA 56.053 56.053 58.539 -2.486 RESID 83 (R): CB 30.891 30.891 30.471 0.420 RESID 83 (R): H 8.259 8.259 8.014 0.245 RESID 84 (T): N 116.462 116.462 108.519 7.943 RESID 84 (T): HA 4.333 4.333 4.349 -0.016 RESID 84 (T): C 174.445 174.445 173.732 0.713 RESID 84 (T): CA 62.254 62.254 61.765 0.489 RESID 84 (T): CB 69.833 69.833 70.796 -0.963 RESID 85 (I): N 123.762 123.762 118.778 4.984 RESID 85 (I): HA 4.188 4.188 3.845 0.343 RESID 85 (I): C 176.155 176.155 175.217 0.938 RESID 85 (I): CA 61.112 61.112 62.145 -1.032 RESID 85 (I): CB 38.919 38.919 36.237 2.682 RESID 86 (S): N 120.214 120.214 113.516 6.698 RESID 86 (S): HA 4.451 4.451 4.142 0.309 RESID 86 (S): C 174.586 174.586 174.068 0.518 RESID 86 (S): CA 58.212 58.212 59.569 -1.357 RESID 86 (S): CB 63.271 63.271 62.070 1.201 RESID 86 (S): H 8.377 8.377 8.159 0.218 N HA C CA CB H RESID 3 (K): 5.314 -0.294 0.889 0.197 3.430 0.240 RESID 4 (D): 1.210 -0.438 0.095 -1.245 -0.949 0.597 RESID 5 (E): 1.645 -0.007 0.810 -0.843 -0.213 0.030 RESID 6 (K): 2.449 -0.234 1.235 1.035 -0.960 0.604 RESID 7 (S): 4.787 0.156 -0.065 -0.842 1.553 -0.703 RESID 8 (K): 3.592 0.207 -0.023 -0.993 0.406 -0.306 RESID 9 (T): -0.165 0.070 0.455 0.200 1.023 ----- RESID 10 (L): -2.615 0.292 1.126 -0.573 -1.042 -0.140 RESID 11 (F): -4.810 -0.039 -0.165 -0.296 -1.692 -0.433 RESID 12 (E): -5.309 0.387 1.363 0.099 -0.477 0.547 RESID 13 (V): -4.639 0.287 -1.491 -0.836 1.868 ----- RESID 14 (E): -3.893 0.258 0.297 -0.573 1.294 -0.429 RESID 15 (G): -6.197 ----- -1.584 1.326 ----- -0.093 RESID 16 (A): 0.501 0.660 1.603 -1.387 -0.562 0.321 RESID 17 (V): 0.693 0.326 2.678 0.568 -1.229 ----- RESID 18 (T): -2.977 0.057 1.319 -0.555 0.423 ----- RESID 19 (A): -1.889 -0.196 0.133 1.023 0.965 0.041 RESID 20 (L): 4.509 -1.149 0.484 2.049 -3.839 0.410 RESID 21 (L): 3.269 -0.192 -1.193 0.677 -1.883 -0.656 RESID 22 (P): ----- 0.068 -0.400 -1.910 0.913 ----- RESID 23 (A): 1.210 -0.194 -0.483 2.044 -0.850 1.007 RESID 24 (A): -4.350 0.126 0.124 -0.319 -0.442 0.593 RESID 25 (E): -3.353 1.433 1.365 0.592 1.339 -0.742 RESID 26 (F): -7.211 0.104 -0.054 0.163 3.017 0.291 RESID 27 (R): 1.144 -0.105 -0.421 1.092 0.508 0.050 RESID 28 (V): 7.239 -0.064 -0.629 0.521 0.818 ----- RESID 29 (K): 6.213 -0.698 1.639 1.370 -0.005 0.291 RESID 30 (L): 3.449 0.201 0.980 0.408 -2.185 0.040 RESID 31 (D): -4.320 0.044 -0.174 -1.006 -0.962 -0.104 RESID 32 (N): -1.583 -0.120 0.908 0.130 -1.241 -0.044 RESID 33 (E): -5.527 0.039 1.350 0.451 0.709 0.338 RESID 34 (H): 0.919 -0.618 0.022 1.474 -2.151 0.209 RESID 35 (E): ----- 0.086 -0.371 -0.564 2.168 ----- RESID 36 (I): 0.615 0.065 -0.785 0.078 0.983 ----- RESID 37 (I): 2.023 0.542 1.621 -1.578 -1.034 ----- RESID 38 (C): -0.890 0.371 0.893 0.048 2.250 0.995 RESID 39 (H): -2.195 0.483 -0.163 -1.029 -3.271 -1.784 RESID 40 (V): -1.391 0.180 -0.042 -1.419 1.636 ----- RESID 41 (S): -3.154 -0.161 1.130 -0.024 -0.686 -0.571 RESID 42 (G): 1.508 ----- -0.062 0.129 ----- 0.555 RESID 43 (K): ----- -0.112 1.067 1.517 0.065 ----- RESID 44 (V): 1.905 0.049 2.135 -0.021 0.207 ----- RESID 45 (R): 5.319 -0.084 1.177 1.085 0.486 0.854 RESID 46 (R): -0.062 -0.143 -0.905 1.029 0.364 0.872 RESID 47 (S): 0.773 -0.001 0.175 0.577 0.166 -0.533 RESID 48 (K): -3.978 -0.083 0.463 0.567 -0.245 0.091 RESID 49 (I): -3.794 -0.214 -1.213 2.599 -0.034 ----- RESID 50 (R): 0.334 0.018 -0.318 -0.439 0.217 0.012 RESID 51 (I): 1.042 0.302 -0.953 -0.251 -0.090 ----- RESID 52 (I): -1.589 0.273 0.816 -0.308 1.359 ----- RESID 53 (I): -4.352 -0.581 -0.037 1.826 -0.669 ----- RESID 54 (G): 0.702 ----- 0.960 0.470 ----- -0.111 RESID 55 (D): 1.109 -0.268 0.611 2.718 -1.001 0.373 RESID 56 (R): 1.290 0.644 0.668 -1.607 0.203 0.392 RESID 57 (V): 0.814 0.579 -1.427 -2.231 1.117 ----- RESID 58 (L): -2.536 -0.364 -0.863 -0.393 2.065 0.455 RESID 59 (V): -1.041 0.326 -0.843 -1.502 2.470 ----- RESID 60 (E): -5.316 0.289 0.486 -1.233 3.420 0.411 RESID 61 (M): 1.159 -0.170 0.360 0.899 0.205 -0.050 RESID 62 (S): 1.146 -0.452 1.160 1.451 0.561 0.415 RESID 63 (I): -3.591 0.097 -0.172 3.008 1.474 ----- RESID 64 (Y): 0.943 0.209 0.104 -1.391 -0.267 0.479 RESID 65 (D): 6.999 -0.099 -0.903 0.438 -0.490 -0.918 RESID 66 (R): -1.460 -0.026 1.662 -0.659 1.149 -0.392 RESID 67 (N): 0.997 -0.354 0.471 1.486 0.855 0.096 RESID 68 (A): -0.442 0.056 -2.348 -1.391 -0.164 0.156 RESID 69 (K): 0.148 -0.028 0.599 -1.334 -1.584 -0.063 RESID 70 (K): 4.953 0.282 -0.305 0.388 1.180 0.724 RESID 71 (G): -4.004 ----- -1.473 2.325 ----- -0.694 RESID 72 (R): -1.058 -0.265 -0.063 -1.785 3.062 -0.628 RESID 73 (I): 0.177 -0.417 1.176 2.201 -0.553 ----- RESID 74 (I): -7.603 0.314 2.224 0.203 -0.240 ----- RESID 75 (R): 1.675 -0.007 -0.306 1.122 2.567 -0.375 RESID 76 (R): 3.758 0.323 -0.425 -0.096 1.327 0.867 RESID 77 (L): 5.883 -0.131 -0.232 0.406 -0.363 0.628 RESID 78 (K): -0.364 0.006 -1.664 0.155 1.791 -0.301 RESID 79 (G): -2.954 ----- 0.159 0.342 ----- -0.176 RESID 80 (T): 2.730 0.310 0.773 -0.484 2.216 ----- RESID 81 (S): 4.740 0.018 -0.083 -0.365 -0.188 0.372 RESID 82 (D): ----- -0.305 0.337 1.023 1.863 ----- RESID 83 (R): 1.438 0.186 -0.614 -2.486 0.420 0.245 RESID 84 (T): 7.943 -0.016 0.713 0.489 -0.963 ----- RESID 85 (I): 4.984 0.343 0.938 -1.032 2.682 ----- RESID 86 (S): 6.698 0.309 0.518 -1.357 1.201 0.218 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 81 Average Difference: -0.159 +/- 3.598 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 90 Average Difference: -0.022 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 85 Average Difference: -0.220 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 85 Average Difference: -0.066 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 80 Average Difference: -0.354 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 59 Average Difference: -0.078 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 123.031 -0.844 RESID 2 (V): HA 4.091 4.091 4.251 -0.160 RESID 2 (V): C 175.921 175.921 174.500 1.421 RESID 2 (V): CA 62.057 62.057 62.025 0.032 RESID 2 (V): CB 32.848 32.848 32.266 0.582 RESID 3 (K): N 125.437 125.437 126.169 -0.732 RESID 3 (K): HA 4.289 4.289 4.714 -0.425 RESID 3 (K): C 176.155 176.155 174.891 1.264 RESID 3 (K): CA 56.323 56.323 55.747 0.576 RESID 3 (K): CB 33.320 33.320 33.536 -0.216 RESID 3 (K): H 8.396 8.396 8.298 0.098 RESID 4 (D): N 121.937 121.937 122.919 -0.982 RESID 4 (D): HA 4.289 4.289 4.742 -0.453 RESID 4 (D): C 176.319 176.319 177.190 -0.871 RESID 4 (D): CA 54.029 54.029 55.112 -1.083 RESID 4 (D): CB 41.280 41.280 41.950 -0.671 RESID 4 (D): H 8.325 8.325 8.441 -0.116 RESID 5 (E): N 122.369 122.369 119.744 2.625 RESID 5 (E): HA 4.250 4.250 4.092 0.158 RESID 5 (E): C 177.045 177.045 177.689 -0.644 RESID 5 (E): CA 56.930 56.930 58.512 -1.582 RESID 5 (E): CB 30.554 30.554 29.401 1.153 RESID 5 (E): H 8.464 8.464 8.646 -0.182 RESID 6 (K): N 121.437 121.437 118.362 3.075 RESID 6 (K): HA 4.282 4.282 4.398 -0.116 RESID 6 (K): C 177.185 177.185 175.964 1.221 RESID 6 (K): CA 56.930 56.930 55.508 1.422 RESID 6 (K): CB 32.713 32.713 31.714 0.999 RESID 6 (K): H 8.390 8.390 8.150 0.240 RESID 7 (S): N 115.822 115.822 117.511 -1.689 RESID 7 (S): HA 4.396 4.396 4.406 -0.010 RESID 7 (S): C 174.609 174.609 174.607 0.002 RESID 7 (S): CA 58.684 58.684 59.206 -0.522 RESID 7 (S): CB 63.608 63.608 62.786 0.822 RESID 7 (S): H 8.205 8.205 7.580 0.625 RESID 8 (K): N 122.643 122.643 125.087 -2.444 RESID 8 (K): HA 4.407 4.407 4.394 0.013 RESID 8 (K): C 176.694 176.694 176.853 -0.159 RESID 8 (K): CA 56.390 56.390 56.568 -0.178 RESID 8 (K): CB 33.185 33.185 32.853 0.332 RESID 8 (K): H 8.201 8.201 8.203 -0.002 RESID 9 (T): N 113.900 113.900 118.773 -4.873 RESID 9 (T): HA 4.341 4.341 4.428 -0.087 RESID 9 (T): C 173.438 173.438 173.113 0.325 RESID 9 (T): CA 62.529 62.529 62.221 0.308 RESID 9 (T): CB 69.342 69.342 67.671 1.671 RESID 10 (L): N 124.082 124.082 121.396 2.686 RESID 10 (L): HA 4.858 4.858 4.707 0.151 RESID 10 (L): C 175.804 175.804 174.296 1.508 RESID 10 (L): CA 53.759 53.759 54.269 -0.510 RESID 10 (L): CB 44.653 44.653 44.722 -0.069 RESID 10 (L): H 7.786 7.786 7.529 0.257 RESID 11 (F): N 120.942 120.942 120.361 0.581 RESID 11 (F): HA 4.862 4.862 4.873 -0.011 RESID 11 (F): C 173.578 173.578 174.097 -0.519 RESID 11 (F): CA 56.120 56.120 57.394 -1.274 RESID 11 (F): CB 41.212 41.212 42.816 -1.604 RESID 11 (F): H 8.889 8.889 8.190 0.699 RESID 12 (E): N 119.958 119.958 126.642 -6.684 RESID 12 (E): HA 5.539 5.539 4.904 0.635 RESID 12 (E): C 176.295 176.295 174.716 1.579 RESID 12 (E): CA 54.501 54.501 55.471 -0.970 RESID 12 (E): CB 31.768 31.768 30.792 0.976 RESID 12 (E): H 8.285 8.285 8.150 0.135 RESID 13 (V): N 120.742 120.742 122.802 -2.060 RESID 13 (V): HA 4.570 4.570 4.155 0.415 RESID 13 (V): C 173.415 173.415 174.058 -0.643 RESID 13 (V): CA 59.696 59.696 59.738 -0.042 RESID 13 (V): CB 36.018 36.018 36.235 -0.217 RESID 14 (E): N 122.848 122.848 122.551 0.297 RESID 14 (E): HA 5.226 5.226 5.103 0.123 RESID 14 (E): C 176.295 176.295 176.388 -0.093 RESID 14 (E): CA 55.243 55.243 55.357 -0.114 RESID 14 (E): CB 32.173 32.173 30.300 1.873 RESID 14 (E): H 8.492 8.492 8.493 -0.001 RESID 15 (G): N 105.005 105.005 109.278 -4.273 RESID 15 (G): C 170.393 170.393 172.021 -1.628 RESID 15 (G): CA 46.002 46.002 44.028 1.974 RESID 15 (G): H 8.454 8.454 8.926 -0.472 RESID 16 (A): N 120.909 120.909 121.928 -1.019 RESID 16 (A): HA 5.526 5.526 5.025 0.501 RESID 16 (A): C 176.834 176.834 175.688 1.146 RESID 16 (A): CA 49.644 49.644 50.624 -0.980 RESID 16 (A): CB 22.054 22.054 22.265 -0.211 RESID 16 (A): H 8.206 8.206 8.131 0.075 RESID 17 (V): N 122.567 122.567 124.289 -1.722 RESID 17 (V): HA 4.380 4.380 4.119 0.261 RESID 17 (V): C 178.099 178.099 175.170 2.929 RESID 17 (V): CA 63.608 63.608 62.641 0.967 RESID 17 (V): CB 32.105 32.105 32.584 -0.479 RESID 18 (T): N 120.937 120.937 125.509 -4.572 RESID 18 (T): HA 4.601 4.601 4.437 0.164 RESID 18 (T): C 175.312 175.312 173.773 1.539 RESID 18 (T): CA 61.517 61.517 62.418 -0.901 RESID 18 (T): CB 69.814 69.814 69.627 0.187 RESID 19 (A): N 121.258 121.258 123.093 -1.835 RESID 19 (A): HA 4.458 4.458 4.611 -0.153 RESID 19 (A): C 174.703 174.703 174.741 -0.038 RESID 19 (A): CA 53.017 53.017 51.993 1.024 RESID 19 (A): CB 22.054 22.054 20.676 1.378 RESID 19 (A): H 7.716 7.716 7.547 0.169 RESID 20 (L): N 123.420 123.420 118.072 5.348 RESID 20 (L): HA 4.393 4.393 5.161 -0.768 RESID 20 (L): C 175.499 175.499 174.794 0.705 RESID 20 (L): CA 54.839 54.839 53.342 1.497 RESID 20 (L): CB 41.212 41.212 45.416 -4.204 RESID 20 (L): H 8.711 8.711 8.265 0.446 RESID 21 (L): N 124.718 124.718 121.553 3.165 RESID 21 (L): HA 4.714 4.714 4.882 -0.168 RESID 21 (L): C 174.328 174.328 176.147 -1.819 RESID 21 (L): CA 52.680 52.680 51.855 0.825 RESID 21 (L): CB 41.684 41.684 43.145 -1.461 RESID 21 (L): H 7.773 7.773 8.731 -0.958 RESID 22 (P): HA 4.380 4.380 4.370 0.010 RESID 22 (P): C 175.616 175.616 175.637 -0.021 RESID 22 (P): CA 62.529 62.529 63.443 -0.914 RESID 22 (P): CB 32.240 32.240 30.108 2.132 RESID 23 (A): N 120.693 120.693 121.044 -0.351 RESID 23 (A): HA 4.302 4.302 4.376 -0.074 RESID 23 (A): C 176.178 176.178 176.885 -0.707 RESID 23 (A): CA 52.882 52.882 51.568 1.314 RESID 23 (A): CB 17.336 17.336 19.551 -2.215 RESID 23 (A): H 8.675 8.675 7.835 0.840 RESID 24 (A): N 115.540 115.540 119.781 -4.241 RESID 24 (A): HA 3.820 3.820 3.534 0.286 RESID 24 (A): C 175.546 175.546 175.261 0.285 RESID 24 (A): CA 52.613 52.613 53.011 -0.398 RESID 24 (A): CB 16.590 16.590 17.098 -0.508 RESID 24 (A): H 8.381 8.381 8.233 0.148 RESID 25 (E): N 114.082 114.082 117.664 -3.582 RESID 25 (E): HA 5.148 5.148 4.832 0.316 RESID 25 (E): C 175.757 175.757 174.670 1.087 RESID 25 (E): CA 54.911 54.911 54.160 0.751 RESID 25 (E): CB 32.645 32.645 31.790 0.855 RESID 25 (E): H 6.378 6.378 7.126 -0.748 RESID 26 (F): N 117.365 117.365 123.938 -6.573 RESID 26 (F): HA 4.979 4.979 4.832 0.147 RESID 26 (F): C 174.960 174.960 174.581 0.379 RESID 26 (F): CA 56.862 56.862 56.883 -0.021 RESID 26 (F): CB 43.371 43.371 42.328 1.043 RESID 26 (F): H 8.950 8.950 9.276 -0.326 RESID 27 (R): N 125.082 125.082 122.541 2.541 RESID 27 (R): HA 4.992 4.992 5.259 -0.267 RESID 27 (R): C 175.148 175.148 175.205 -0.057 RESID 27 (R): CA 56.323 56.323 54.941 1.382 RESID 27 (R): CB 32.240 32.240 32.192 0.048 RESID 27 (R): H 8.799 8.799 8.987 -0.188 RESID 28 (V): N 127.456 127.456 121.289 6.167 RESID 28 (V): HA 4.757 4.757 4.952 -0.195 RESID 28 (V): C 173.602 173.602 174.645 -1.043 RESID 28 (V): CA 60.303 60.303 59.754 0.549 RESID 28 (V): CB 35.681 35.681 33.721 1.960 RESID 29 (K): N 128.096 128.096 123.496 4.600 RESID 29 (K): HA 4.354 4.354 5.112 -0.758 RESID 29 (K): C 176.740 176.740 175.241 1.499 RESID 29 (K): CA 55.041 55.041 53.618 1.423 RESID 29 (K): CB 34.062 34.062 35.275 -1.213 RESID 29 (K): H 9.268 9.268 8.256 1.012 RESID 30 (L): N 129.600 129.600 124.842 4.758 RESID 30 (L): HA 4.653 4.653 4.527 0.126 RESID 30 (L): C 178.193 178.193 177.507 0.686 RESID 30 (L): CA 54.771 54.771 54.338 0.433 RESID 30 (L): CB 42.224 42.224 44.758 -2.534 RESID 30 (L): H 9.000 9.000 8.947 0.053 RESID 31 (D): N 120.478 120.478 124.988 -4.510 RESID 31 (D): HA 4.458 4.458 4.385 0.073 RESID 31 (D): C 176.155 176.155 176.259 -0.104 RESID 31 (D): CA 55.918 55.918 56.556 -0.638 RESID 31 (D): CB 39.593 39.593 40.349 -0.756 RESID 31 (D): H 8.698 8.698 8.851 -0.153 RESID 32 (N): N 115.450 115.450 117.820 -2.370 RESID 32 (N): HA 4.588 4.588 4.664 -0.076 RESID 32 (N): C 175.335 175.335 174.120 1.215 RESID 32 (N): CA 53.152 53.152 52.745 0.408 RESID 32 (N): CB 37.367 37.367 38.191 -0.824 RESID 32 (N): H 7.680 7.680 7.782 -0.102 RESID 33 (E): N 111.790 111.790 115.438 -3.648 RESID 33 (E): HA 3.898 3.898 3.926 -0.028 RESID 33 (E): C 175.733 175.733 174.909 0.824 RESID 33 (E): CA 58.144 58.144 57.503 0.641 RESID 33 (E): CB 28.242 28.242 26.986 1.256 RESID 33 (E): H 8.097 8.097 7.889 0.208 RESID 34 (H): N 119.193 119.193 117.304 1.889 RESID 34 (H): HA 4.201 4.201 4.866 -0.665 RESID 34 (H): C 173.789 173.789 173.579 0.210 RESID 34 (H): CA 56.053 56.053 54.883 1.170 RESID 34 (H): CB 30.487 30.487 33.356 -2.869 RESID 34 (H): H 7.890 7.890 7.751 0.139 RESID 35 (E): HA 5.400 5.400 5.206 0.194 RESID 35 (E): C 175.944 175.944 176.057 -0.113 RESID 35 (E): CA 55.109 55.109 54.919 0.191 RESID 35 (E): CB 32.308 32.308 31.259 1.049 RESID 36 (I): N 119.077 119.077 116.475 2.602 RESID 36 (I): HA 4.686 4.686 4.634 0.052 RESID 36 (I): C 173.790 173.790 174.430 -0.640 RESID 36 (I): CA 59.156 59.156 59.460 -0.304 RESID 36 (I): CB 42.696 42.696 41.521 1.175 RESID 37 (I): N 122.787 122.787 122.060 0.727 RESID 37 (I): HA 4.778 4.778 4.424 0.354 RESID 37 (I): C 177.057 177.057 175.457 1.600 RESID 37 (I): CA 59.723 59.723 60.980 -1.257 RESID 37 (I): CB 37.949 37.949 38.722 -0.773 RESID 38 (C): N 122.357 122.357 125.936 -3.579 RESID 38 (C): HA 5.708 5.708 5.387 0.321 RESID 38 (C): C 174.258 174.258 173.588 0.670 RESID 38 (C): CA 56.930 56.930 56.621 0.309 RESID 38 (C): CB 33.252 33.252 30.129 3.123 RESID 38 (C): H 9.512 9.512 9.357 0.155 RESID 39 (H): N 117.101 117.101 121.300 -4.199 RESID 39 (H): HA 5.526 5.526 5.114 0.412 RESID 39 (H): C 174.516 174.516 174.057 0.459 RESID 39 (H): CA 54.097 54.097 55.330 -1.233 RESID 39 (H): CB 31.701 31.701 34.716 -3.015 RESID 39 (H): H 7.597 7.597 9.266 -1.669 RESID 40 (V): N 117.923 117.923 122.388 -4.465 RESID 40 (V): HA 4.614 4.614 4.315 0.299 RESID 40 (V): C 175.804 175.804 175.774 0.030 RESID 40 (V): CA 61.382 61.382 63.226 -1.844 RESID 40 (V): CB 33.396 33.396 31.751 1.645 RESID 41 (S): N 119.242 119.242 122.121 -2.879 RESID 41 (S): HA 4.550 4.550 4.705 -0.155 RESID 41 (S): C 174.656 174.656 173.073 1.583 RESID 41 (S): CA 58.126 58.126 57.899 0.227 RESID 41 (S): CB 63.470 63.470 64.223 -0.753 RESID 41 (S): H 8.341 8.341 8.870 -0.529 RESID 42 (G): N 110.569 110.569 108.340 2.229 RESID 42 (G): C 173.829 173.829 174.072 -0.243 RESID 42 (G): CA 45.257 45.257 44.733 0.524 RESID 42 (G): H 8.380 8.380 7.683 0.697 RESID 43 (K): HA 3.977 3.977 4.113 -0.136 RESID 43 (K): C 179.363 179.363 178.414 0.949 RESID 43 (K): CA 59.628 59.628 58.043 1.585 RESID 43 (K): CB 32.510 32.510 32.667 -0.157 RESID 44 (V): N 120.404 120.404 119.996 0.408 RESID 44 (V): HA 3.661 3.661 3.642 0.019 RESID 44 (V): C 179.785 179.785 177.110 2.675 RESID 44 (V): CA 65.425 65.425 65.096 0.329 RESID 44 (V): CB 31.500 31.500 31.495 0.005 RESID 45 (R): N 123.687 123.687 118.142 5.545 RESID 45 (R): HA 4.054 4.054 4.132 -0.078 RESID 45 (R): C 179.504 179.504 178.439 1.065 RESID 45 (R): CA 59.669 59.669 58.742 0.927 RESID 45 (R): CB 30.417 30.417 29.904 0.513 RESID 45 (R): H 8.608 8.608 7.807 0.801 RESID 46 (R): N 118.506 118.506 117.960 0.546 RESID 46 (R): HA 4.148 4.148 4.293 -0.145 RESID 46 (R): C 177.396 177.396 178.338 -0.942 RESID 46 (R): CA 58.481 58.481 57.970 0.511 RESID 46 (R): CB 30.554 30.554 30.091 0.463 RESID 46 (R): H 8.474 8.474 7.541 0.933 RESID 47 (S): N 114.263 114.263 113.015 1.248 RESID 47 (S): HA 4.393 4.393 4.481 -0.088 RESID 47 (S): C 174.070 174.070 173.915 0.155 RESID 47 (S): CA 59.696 59.696 58.575 1.121 RESID 47 (S): CB 64.013 64.013 63.553 0.460 RESID 47 (S): H 7.645 7.645 8.072 -0.427 RESID 48 (K): N 115.405 115.405 117.767 -2.362 RESID 48 (K): HA 3.990 3.990 3.934 0.056 RESID 48 (K): C 175.804 175.804 175.646 0.158 RESID 48 (K): CA 57.537 57.537 56.992 0.545 RESID 48 (K): CB 29.947 29.947 29.799 0.148 RESID 48 (K): H 7.821 7.821 7.508 0.313 RESID 49 (I): N 117.265 117.265 119.130 -1.865 RESID 49 (I): HA 4.041 4.041 4.011 0.030 RESID 49 (I): C 175.125 175.125 177.103 -1.978 RESID 49 (I): CA 61.315 61.315 60.524 0.791 RESID 49 (I): CB 38.919 38.919 37.755 1.164 RESID 50 (R): N 126.687 126.687 128.234 -1.547 RESID 50 (R): HA 4.471 4.471 4.381 0.090 RESID 50 (R): C 175.007 175.007 175.466 -0.459 RESID 50 (R): CA 55.176 55.176 55.695 -0.519 RESID 50 (R): CB 31.026 31.026 30.244 0.782 RESID 50 (R): H 8.437 8.437 8.361 0.076 RESID 51 (I): N 127.722 127.722 126.861 0.861 RESID 51 (I): HA 4.276 4.276 3.967 0.309 RESID 51 (I): C 174.726 174.726 175.672 -0.946 RESID 51 (I): CA 60.235 60.235 61.223 -0.988 RESID 51 (I): CB 37.772 37.772 37.973 -0.201 RESID 52 (I): N 121.888 121.888 123.399 -1.511 RESID 52 (I): HA 4.781 4.781 4.509 0.272 RESID 52 (I): C 175.733 175.733 174.895 0.838 RESID 52 (I): CA 59.021 59.021 59.089 -0.068 RESID 52 (I): CB 42.089 42.089 40.492 1.597 RESID 53 (I): N 119.363 119.363 122.628 -3.265 RESID 53 (I): HA 3.338 3.338 3.958 -0.620 RESID 53 (I): C 177.021 177.021 176.943 0.078 RESID 53 (I): CA 64.274 64.274 62.139 2.135 RESID 53 (I): CB 37.256 37.256 38.066 -0.810 RESID 54 (G): N 116.136 116.136 115.213 0.923 RESID 54 (G): C 174.844 174.844 173.470 1.374 RESID 54 (G): CA 45.188 45.188 44.833 0.355 RESID 54 (G): H 8.853 8.853 8.846 0.007 RESID 55 (D): N 121.946 121.946 120.261 1.685 RESID 55 (D): HA 4.588 4.588 4.806 -0.218 RESID 55 (D): C 175.804 175.804 175.276 0.528 RESID 55 (D): CA 55.200 55.200 52.240 2.959 RESID 55 (D): CB 41.048 41.048 42.752 -1.704 RESID 55 (D): H 8.054 8.054 7.726 0.328 RESID 56 (R): N 120.974 120.974 121.849 -0.875 RESID 56 (R): HA 5.200 5.200 4.781 0.419 RESID 56 (R): C 176.483 176.483 175.629 0.854 RESID 56 (R): CA 54.097 54.097 55.095 -0.998 RESID 56 (R): CB 30.689 30.689 30.304 0.385 RESID 56 (R): H 8.766 8.766 8.589 0.177 RESID 57 (V): N 114.943 114.943 116.018 -1.075 RESID 57 (V): HA 4.965 4.965 4.476 0.489 RESID 57 (V): C 172.243 172.243 173.227 -0.984 RESID 57 (V): CA 58.077 58.077 59.363 -1.286 RESID 57 (V): CB 36.288 36.288 35.349 0.939 RESID 58 (L): N 122.410 122.410 125.265 -2.855 RESID 58 (L): HA 4.731 4.731 5.032 -0.301 RESID 58 (L): C 174.773 174.773 175.748 -0.975 RESID 58 (L): CA 53.085 53.085 53.588 -0.503 RESID 58 (L): CB 45.788 45.788 42.665 3.123 RESID 58 (L): H 8.382 8.382 7.764 0.618 RESID 59 (V): N 127.937 127.937 127.867 0.070 RESID 59 (V): HA 4.744 4.744 4.520 0.224 RESID 59 (V): C 174.141 174.141 174.101 0.040 RESID 59 (V): CA 60.279 60.279 60.067 0.212 RESID 59 (V): CB 34.399 34.399 33.686 0.713 RESID 60 (E): N 124.832 124.832 130.049 -5.217 RESID 60 (E): HA 5.304 5.304 4.553 0.751 RESID 60 (E): C 176.155 176.155 174.833 1.322 RESID 60 (E): CA 54.164 54.164 54.999 -0.835 RESID 60 (E): CB 33.803 33.803 30.903 2.900 RESID 60 (E): H 9.142 9.142 8.558 0.584 RESID 61 (M): N 124.187 124.187 124.397 -0.210 RESID 61 (M): HA 4.899 4.899 4.902 -0.003 RESID 61 (M): C 173.953 173.953 174.329 -0.376 RESID 61 (M): CA 54.232 54.232 53.730 0.502 RESID 61 (M): CB 37.256 37.256 36.506 0.750 RESID 61 (M): H 8.984 8.984 8.068 0.916 RESID 62 (S): N 116.623 116.623 115.315 1.308 RESID 62 (S): HA 4.263 4.263 4.865 -0.602 RESID 62 (S): C 176.413 176.413 175.040 1.373 RESID 62 (S): CA 56.893 56.893 56.940 -0.047 RESID 62 (S): CB 65.362 65.362 64.885 0.477 RESID 62 (S): H 9.167 9.167 8.182 0.985 RESID 63 (I): N 121.187 121.187 122.152 -0.965 RESID 63 (I): HA 3.989 3.989 3.902 0.087 RESID 63 (I): C 176.623 176.623 176.401 0.222 RESID 63 (I): CA 63.878 63.878 60.366 3.512 RESID 63 (I): CB 38.244 38.244 36.705 1.539 RESID 64 (Y): N 120.214 120.214 118.790 1.424 RESID 64 (Y): HA 4.432 4.432 4.303 0.129 RESID 64 (Y): C 177.092 177.092 176.024 1.068 RESID 64 (Y): CA 59.156 59.156 60.134 -0.978 RESID 64 (Y): CB 38.109 38.109 38.875 -0.766 RESID 64 (Y): H 7.762 7.762 7.742 0.020 RESID 65 (D): N 121.338 121.338 116.150 5.188 RESID 65 (D): HA 4.495 4.495 4.561 -0.067 RESID 65 (D): C 177.349 177.349 178.253 -0.904 RESID 65 (D): CA 55.243 55.243 55.356 -0.113 RESID 65 (D): CB 40.538 40.538 40.952 -0.414 RESID 65 (D): H 7.798 7.798 8.547 -0.749 RESID 66 (R): N 121.118 121.118 122.839 -1.721 RESID 66 (R): HA 4.069 4.069 4.102 -0.033 RESID 66 (R): C 178.448 178.448 177.075 1.373 RESID 66 (R): CA 58.401 58.401 58.839 -0.438 RESID 66 (R): CB 30.184 30.184 29.206 0.978 RESID 66 (R): H 8.382 8.382 8.759 -0.377 RESID 67 (N): N 117.334 117.334 117.744 -0.410 RESID 67 (N): HA 4.601 4.601 5.153 -0.552 RESID 67 (N): C 175.288 175.288 175.214 0.074 RESID 67 (N): CA 54.097 54.097 52.770 1.327 RESID 67 (N): CB 38.514 38.514 38.151 0.363 RESID 67 (N): H 8.194 8.194 8.476 -0.282 RESID 68 (A): N 122.187 122.187 121.770 0.417 RESID 68 (A): HA 4.575 4.575 4.636 -0.061 RESID 68 (A): C 176.272 176.272 178.458 -2.186 RESID 68 (A): CA 52.478 52.478 53.772 -1.294 RESID 68 (A): CB 19.086 19.086 19.549 -0.463 RESID 68 (A): H 7.658 7.658 8.094 -0.436 RESID 69 (K): N 116.931 116.931 117.192 -0.261 RESID 69 (K): HA 4.197 4.197 4.391 -0.194 RESID 69 (K): C 176.085 176.085 176.005 0.080 RESID 69 (K): CA 56.728 56.728 57.573 -0.845 RESID 69 (K): CB 31.566 31.566 34.192 -2.626 RESID 69 (K): H 8.255 8.255 8.026 0.229 RESID 70 (K): N 119.854 119.854 119.114 0.740 RESID 70 (K): HA 5.526 5.526 5.319 0.207 RESID 70 (K): C 175.171 175.171 176.289 -1.118 RESID 70 (K): CA 54.704 54.704 54.749 -0.045 RESID 70 (K): CB 36.850 36.850 34.895 1.955 RESID 70 (K): H 8.182 8.182 7.345 0.837 RESID 71 (G): N 103.604 103.604 109.765 -6.161 RESID 71 (G): C 171.541 171.541 172.875 -1.334 RESID 71 (G): CA 45.462 45.462 43.203 2.259 RESID 71 (G): H 7.780 7.780 9.092 -1.312 RESID 72 (R): N 119.187 119.187 120.422 -1.235 RESID 72 (R): HA 4.861 4.861 5.086 -0.225 RESID 72 (R): C 175.570 175.570 175.571 -0.001 RESID 72 (R): CA 53.624 53.624 55.271 -1.647 RESID 72 (R): CB 34.129 34.129 30.941 3.188 RESID 72 (R): H 8.007 8.007 8.790 -0.783 RESID 73 (I): N 125.721 125.721 124.144 1.577 RESID 73 (I): HA 4.263 4.263 4.377 -0.114 RESID 73 (I): C 175.312 175.312 174.546 0.766 RESID 73 (I): CA 62.259 62.259 60.005 2.254 RESID 73 (I): CB 39.423 39.423 40.605 -1.182 RESID 74 (I): N 120.540 120.540 125.823 -5.283 RESID 74 (I): HA 4.596 4.596 4.278 0.318 RESID 74 (I): C 176.249 176.249 173.647 2.602 RESID 74 (I): CA 60.910 60.910 60.784 0.126 RESID 74 (I): CB 39.863 39.863 39.637 0.226 RESID 75 (R): N 118.582 118.582 115.661 2.921 RESID 75 (R): HA 4.289 4.289 4.384 -0.095 RESID 75 (R): C 173.883 173.883 174.548 -0.665 RESID 75 (R): CA 56.390 56.390 55.539 0.851 RESID 75 (R): CB 34.669 34.669 32.453 2.216 RESID 75 (R): H 7.397 7.397 8.137 -0.740 RESID 76 (R): N 125.606 125.606 121.590 4.016 RESID 76 (R): HA 4.609 4.609 4.477 0.132 RESID 76 (R): C 175.312 175.312 175.183 0.129 RESID 76 (R): CA 55.810 55.810 54.755 1.055 RESID 76 (R): CB 31.094 31.094 30.723 0.371 RESID 76 (R): H 9.094 9.094 8.190 0.904 RESID 77 (L): N 128.575 128.575 126.286 2.289 RESID 77 (L): HA 4.372 4.372 4.220 0.152 RESID 77 (L): C 176.225 176.225 176.395 -0.170 RESID 77 (L): CA 54.704 54.704 54.923 -0.219 RESID 77 (L): CB 42.292 42.292 43.037 -0.745 RESID 77 (L): H 8.742 8.742 8.336 0.406 RESID 78 (K): N 119.592 119.592 123.527 -3.935 RESID 78 (K): HA 4.302 4.302 4.176 0.126 RESID 78 (K): C 176.296 176.296 177.229 -0.933 RESID 78 (K): CA 56.390 56.390 56.763 -0.373 RESID 78 (K): CB 33.994 33.994 32.187 1.807 RESID 78 (K): H 8.090 8.090 8.236 -0.146 RESID 79 (G): N 110.854 110.854 109.736 1.118 RESID 79 (G): C 174.328 174.328 174.190 0.138 RESID 79 (G): CA 44.990 44.990 44.585 0.405 RESID 79 (G): H 8.520 8.520 8.385 0.135 RESID 80 (T): N 114.187 114.187 113.397 0.790 RESID 80 (T): HA 4.237 4.237 4.479 -0.242 RESID 80 (T): C 175.054 175.054 175.267 -0.213 RESID 80 (T): CA 62.242 62.242 59.952 2.290 RESID 80 (T): CB 69.826 69.826 69.647 0.179 RESID 81 (S): N 117.958 117.958 119.391 -1.433 RESID 81 (S): HA 4.449 4.449 4.723 -0.274 RESID 81 (S): C 174.703 174.703 175.036 -0.333 RESID 81 (S): CA 58.481 58.481 58.530 -0.049 RESID 81 (S): CB 63.338 63.338 63.513 -0.175 RESID 81 (S): H 8.474 8.474 8.790 -0.316 RESID 82 (D): HA 4.280 4.280 4.527 -0.247 RESID 82 (D): C 177.115 177.115 176.765 0.350 RESID 82 (D): CA 55.176 55.176 55.387 -0.211 RESID 82 (D): CB 42.359 42.359 41.448 0.911 RESID 83 (R): N 121.531 121.531 118.055 3.476 RESID 83 (R): HA 4.346 4.346 3.904 0.442 RESID 83 (R): C 176.342 176.342 177.292 -0.950 RESID 83 (R): CA 56.053 56.053 58.666 -2.613 RESID 83 (R): CB 30.891 30.891 28.310 2.581 RESID 83 (R): H 8.259 8.259 8.538 -0.279 RESID 84 (T): N 116.462 116.462 114.723 1.739 RESID 84 (T): HA 4.333 4.333 4.420 -0.087 RESID 84 (T): C 174.445 174.445 174.984 -0.539 RESID 84 (T): CA 62.254 62.254 64.017 -1.763 RESID 84 (T): CB 69.833 69.833 69.781 0.052 RESID 85 (I): N 123.762 123.762 119.086 4.676 RESID 85 (I): HA 4.188 4.188 4.445 -0.257 RESID 85 (I): C 176.155 176.155 175.665 0.490 RESID 85 (I): CA 61.112 61.112 59.628 1.484 RESID 85 (I): CB 38.919 38.919 40.179 -1.260 RESID 86 (S): N 120.214 120.214 116.509 3.705 RESID 86 (S): HA 4.451 4.451 4.310 0.141 RESID 86 (S): C 174.586 174.586 174.818 -0.232 RESID 86 (S): CA 58.212 58.212 60.280 -2.068 RESID 86 (S): CB 63.271 63.271 63.872 -0.601 RESID 86 (S): H 8.377 8.377 8.441 -0.064 N HA C CA CB H RESID 3 (K): -0.732 -0.425 1.264 0.576 -0.216 0.098 RESID 4 (D): -0.982 -0.453 -0.871 -1.083 -0.671 -0.116 RESID 5 (E): 2.625 0.158 -0.644 -1.582 1.153 -0.182 RESID 6 (K): 3.075 -0.116 1.221 1.422 0.999 0.240 RESID 7 (S): -1.689 -0.010 0.002 -0.522 0.822 0.625 RESID 8 (K): -2.444 0.013 -0.159 -0.178 0.332 -0.002 RESID 9 (T): -4.873 -0.087 0.325 0.308 1.671 ----- RESID 10 (L): 2.686 0.151 1.508 -0.510 -0.069 0.257 RESID 11 (F): 0.581 -0.011 -0.519 -1.274 -1.604 0.699 RESID 12 (E): -6.684 0.635 1.579 -0.970 0.976 0.135 RESID 13 (V): -2.060 0.415 -0.643 -0.042 -0.217 ----- RESID 14 (E): 0.297 0.123 -0.093 -0.114 1.873 -0.001 RESID 15 (G): -4.273 ----- -1.628 1.974 ----- -0.472 RESID 16 (A): -1.019 0.501 1.146 -0.980 -0.211 0.075 RESID 17 (V): -1.722 0.261 2.929 0.967 -0.479 ----- RESID 18 (T): -4.572 0.164 1.539 -0.901 0.187 ----- RESID 19 (A): -1.835 -0.153 -0.038 1.024 1.378 0.169 RESID 20 (L): 5.348 -0.768 0.705 1.497 -4.204 0.446 RESID 21 (L): 3.165 -0.168 -1.819 0.825 -1.461 -0.958 RESID 22 (P): ----- 0.010 -0.021 -0.914 2.132 ----- RESID 23 (A): -0.351 -0.074 -0.707 1.314 -2.215 0.840 RESID 24 (A): -4.241 0.286 0.285 -0.398 -0.508 0.148 RESID 25 (E): -3.582 0.316 1.087 0.751 0.855 -0.748 RESID 26 (F): -6.573 0.147 0.379 -0.021 1.043 -0.326 RESID 27 (R): 2.541 -0.267 -0.057 1.382 0.048 -0.188 RESID 28 (V): 6.167 -0.195 -1.043 0.549 1.960 ----- RESID 29 (K): 4.600 -0.758 1.499 1.423 -1.213 1.012 RESID 30 (L): 4.758 0.126 0.686 0.433 -2.534 0.053 RESID 31 (D): -4.510 0.073 -0.104 -0.638 -0.756 -0.153 RESID 32 (N): -2.370 -0.076 1.215 0.408 -0.824 -0.102 RESID 33 (E): -3.648 -0.028 0.824 0.641 1.256 0.208 RESID 34 (H): 1.889 -0.665 0.210 1.170 -2.869 0.139 RESID 35 (E): ----- 0.194 -0.113 0.191 1.049 ----- RESID 36 (I): 2.602 0.052 -0.640 -0.304 1.175 ----- RESID 37 (I): 0.727 0.354 1.600 -1.257 -0.773 ----- RESID 38 (C): -3.579 0.321 0.670 0.309 3.123 0.155 RESID 39 (H): -4.199 0.412 0.459 -1.233 -3.015 -1.669 RESID 40 (V): -4.465 0.299 0.030 -1.844 1.645 ----- RESID 41 (S): -2.879 -0.155 1.583 0.227 -0.753 -0.529 RESID 42 (G): 2.229 ----- -0.243 0.524 ----- 0.697 RESID 43 (K): ----- -0.136 0.949 1.585 -0.157 ----- RESID 44 (V): 0.408 0.019 2.675 0.329 0.005 ----- RESID 45 (R): 5.545 -0.078 1.065 0.927 0.513 0.801 RESID 46 (R): 0.546 -0.145 -0.942 0.511 0.463 0.933 RESID 47 (S): 1.248 -0.088 0.155 1.121 0.460 -0.427 RESID 48 (K): -2.362 0.056 0.158 0.545 0.148 0.313 RESID 49 (I): -1.865 0.030 -1.978 0.791 1.164 ----- RESID 50 (R): -1.547 0.090 -0.459 -0.519 0.782 0.076 RESID 51 (I): 0.861 0.309 -0.946 -0.988 -0.201 ----- RESID 52 (I): -1.511 0.272 0.838 -0.068 1.597 ----- RESID 53 (I): -3.265 -0.620 0.078 2.135 -0.810 ----- RESID 54 (G): 0.923 ----- 1.374 0.355 ----- 0.007 RESID 55 (D): 1.685 -0.218 0.528 2.959 -1.704 0.328 RESID 56 (R): -0.875 0.419 0.854 -0.998 0.385 0.177 RESID 57 (V): -1.075 0.489 -0.984 -1.286 0.939 ----- RESID 58 (L): -2.855 -0.301 -0.975 -0.503 3.123 0.618 RESID 59 (V): 0.070 0.224 0.040 0.212 0.713 ----- RESID 60 (E): -5.217 0.751 1.322 -0.835 2.900 0.584 RESID 61 (M): -0.210 -0.003 -0.376 0.502 0.750 0.916 RESID 62 (S): 1.308 -0.602 1.373 -0.047 0.477 0.985 RESID 63 (I): -0.965 0.087 0.222 3.512 1.539 ----- RESID 64 (Y): 1.424 0.129 1.068 -0.978 -0.766 0.020 RESID 65 (D): 5.188 -0.067 -0.904 -0.113 -0.414 -0.749 RESID 66 (R): -1.721 -0.033 1.373 -0.438 0.978 -0.377 RESID 67 (N): -0.410 -0.552 0.074 1.327 0.363 -0.282 RESID 68 (A): 0.417 -0.061 -2.186 -1.294 -0.463 -0.436 RESID 69 (K): -0.261 -0.194 0.080 -0.845 -2.626 0.229 RESID 70 (K): 0.740 0.207 -1.118 -0.045 1.955 0.837 RESID 71 (G): -6.161 ----- -1.334 2.259 ----- -1.312 RESID 72 (R): -1.235 -0.225 -0.001 -1.647 3.188 -0.783 RESID 73 (I): 1.577 -0.114 0.766 2.254 -1.182 ----- RESID 74 (I): -5.283 0.318 2.602 0.126 0.226 ----- RESID 75 (R): 2.921 -0.095 -0.665 0.851 2.216 -0.740 RESID 76 (R): 4.016 0.132 0.129 1.055 0.371 0.904 RESID 77 (L): 2.289 0.152 -0.170 -0.219 -0.745 0.406 RESID 78 (K): -3.935 0.126 -0.933 -0.373 1.807 -0.146 RESID 79 (G): 1.118 ----- 0.138 0.405 ----- 0.135 RESID 80 (T): 0.790 -0.242 -0.213 2.290 0.179 ----- RESID 81 (S): -1.433 -0.274 -0.333 -0.049 -0.175 -0.316 RESID 82 (D): ----- -0.247 0.350 -0.211 0.911 ----- RESID 83 (R): 3.476 0.442 -0.950 -2.613 2.581 -0.279 RESID 84 (T): 1.739 -0.087 -0.539 -1.763 0.052 ----- RESID 85 (I): 4.676 -0.257 0.490 1.484 -1.260 ----- RESID 86 (S): 3.705 0.141 -0.232 -2.068 -0.601 -0.064 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 81 Average Difference: 0.325 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 90 Average Difference: 0.005 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 85 Average Difference: -0.203 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 85 Average Difference: -0.151 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 80 Average Difference: -0.242 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 59 Average Difference: -0.049 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 120.564 1.623 RESID 2 (V): HA 4.091 4.091 3.775 0.316 RESID 2 (V): C 175.921 175.921 174.744 1.177 RESID 2 (V): CA 62.057 62.057 63.430 -1.373 RESID 2 (V): CB 32.848 32.848 30.132 2.716 RESID 3 (K): N 125.437 125.437 125.606 -0.169 RESID 3 (K): HA 4.289 4.289 4.696 -0.407 RESID 3 (K): C 176.155 176.155 175.530 0.625 RESID 3 (K): CA 56.323 56.323 55.635 0.688 RESID 3 (K): CB 33.320 33.320 33.263 0.057 RESID 3 (K): H 8.396 8.396 8.182 0.214 RESID 4 (D): N 121.937 121.937 124.942 -3.005 RESID 4 (D): HA 4.289 4.289 4.623 -0.334 RESID 4 (D): C 176.319 176.319 177.648 -1.329 RESID 4 (D): CA 54.029 54.029 55.702 -1.673 RESID 4 (D): CB 41.280 41.280 41.699 -0.419 RESID 4 (D): H 8.325 8.325 8.806 -0.481 RESID 5 (E): N 122.369 122.369 119.067 3.302 RESID 5 (E): HA 4.250 4.250 4.102 0.148 RESID 5 (E): C 177.045 177.045 176.937 0.108 RESID 5 (E): CA 56.930 56.930 58.448 -1.518 RESID 5 (E): CB 30.554 30.554 29.828 0.726 RESID 5 (E): H 8.464 8.464 8.583 -0.119 RESID 6 (K): N 121.437 121.437 119.780 1.657 RESID 6 (K): HA 4.282 4.282 4.432 -0.150 RESID 6 (K): C 177.185 177.185 175.678 1.507 RESID 6 (K): CA 56.930 56.930 55.762 1.168 RESID 6 (K): CB 32.713 32.713 32.819 -0.106 RESID 6 (K): H 8.390 8.390 8.125 0.265 RESID 7 (S): N 115.822 115.822 118.751 -2.929 RESID 7 (S): HA 4.396 4.396 4.475 -0.079 RESID 7 (S): C 174.609 174.609 174.480 0.129 RESID 7 (S): CA 58.684 58.684 58.129 0.555 RESID 7 (S): CB 63.608 63.608 63.888 -0.280 RESID 7 (S): H 8.205 8.205 8.793 -0.588 RESID 8 (K): N 122.643 122.643 117.498 5.145 RESID 8 (K): HA 4.407 4.407 4.069 0.338 RESID 8 (K): C 176.694 176.694 176.212 0.482 RESID 8 (K): CA 56.390 56.390 57.805 -1.415 RESID 8 (K): CB 33.185 33.185 31.328 1.857 RESID 8 (K): H 8.201 8.201 7.916 0.285 RESID 9 (T): N 113.900 113.900 118.938 -5.038 RESID 9 (T): HA 4.341 4.341 4.419 -0.078 RESID 9 (T): C 173.438 173.438 173.475 -0.037 RESID 9 (T): CA 62.529 62.529 62.696 -0.167 RESID 9 (T): CB 69.342 69.342 68.368 0.974 RESID 10 (L): N 124.082 124.082 123.545 0.537 RESID 10 (L): HA 4.858 4.858 4.783 0.075 RESID 10 (L): C 175.804 175.804 174.836 0.968 RESID 10 (L): CA 53.759 53.759 53.378 0.381 RESID 10 (L): CB 44.653 44.653 45.343 -0.690 RESID 10 (L): H 7.786 7.786 7.970 -0.184 RESID 11 (F): N 120.942 120.942 120.525 0.417 RESID 11 (F): HA 4.862 4.862 4.810 0.052 RESID 11 (F): C 173.578 173.578 175.055 -1.477 RESID 11 (F): CA 56.120 56.120 55.766 0.354 RESID 11 (F): CB 41.212 41.212 40.919 0.293 RESID 11 (F): H 8.889 8.889 9.333 -0.444 RESID 12 (E): N 119.958 119.958 125.467 -5.509 RESID 12 (E): HA 5.539 5.539 4.541 0.998 RESID 12 (E): C 176.295 176.295 175.650 0.645 RESID 12 (E): CA 54.501 54.501 56.083 -1.582 RESID 12 (E): CB 31.768 31.768 29.505 2.263 RESID 12 (E): H 8.285 8.285 8.727 -0.442 RESID 13 (V): N 120.742 120.742 120.989 -0.247 RESID 13 (V): HA 4.570 4.570 4.611 -0.041 RESID 13 (V): C 173.415 173.415 174.653 -1.238 RESID 13 (V): CA 59.696 59.696 59.799 -0.103 RESID 13 (V): CB 36.018 36.018 34.439 1.579 RESID 14 (E): N 122.848 122.848 122.997 -0.149 RESID 14 (E): HA 5.226 5.226 5.485 -0.259 RESID 14 (E): C 176.295 176.295 176.015 0.280 RESID 14 (E): CA 55.243 55.243 54.857 0.386 RESID 14 (E): CB 32.173 32.173 33.328 -1.155 RESID 14 (E): H 8.492 8.492 8.628 -0.136 RESID 15 (G): N 105.005 105.005 109.318 -4.313 RESID 15 (G): C 170.393 170.393 172.132 -1.739 RESID 15 (G): CA 46.002 46.002 44.969 1.033 RESID 15 (G): H 8.454 8.454 8.752 -0.298 RESID 16 (A): N 120.909 120.909 123.509 -2.600 RESID 16 (A): HA 5.526 5.526 4.952 0.574 RESID 16 (A): C 176.834 176.834 176.519 0.315 RESID 16 (A): CA 49.644 49.644 50.566 -0.922 RESID 16 (A): CB 22.054 22.054 20.347 1.707 RESID 16 (A): H 8.206 8.206 8.530 -0.324 RESID 17 (V): N 122.567 122.567 124.266 -1.699 RESID 17 (V): HA 4.380 4.380 4.200 0.180 RESID 17 (V): C 178.099 178.099 175.469 2.630 RESID 17 (V): CA 63.608 63.608 62.590 1.018 RESID 17 (V): CB 32.105 32.105 32.759 -0.654 RESID 18 (T): N 120.937 120.937 125.119 -4.182 RESID 18 (T): HA 4.601 4.601 4.495 0.106 RESID 18 (T): C 175.312 175.312 173.777 1.535 RESID 18 (T): CA 61.517 61.517 61.956 -0.439 RESID 18 (T): CB 69.814 69.814 69.822 -0.008 RESID 19 (A): N 121.258 121.258 122.788 -1.530 RESID 19 (A): HA 4.458 4.458 4.716 -0.258 RESID 19 (A): C 174.703 174.703 174.645 0.058 RESID 19 (A): CA 53.017 53.017 51.597 1.420 RESID 19 (A): CB 22.054 22.054 21.330 0.724 RESID 19 (A): H 7.716 7.716 7.614 0.102 RESID 20 (L): N 123.420 123.420 117.258 6.162 RESID 20 (L): HA 4.393 4.393 5.278 -0.885 RESID 20 (L): C 175.499 175.499 174.520 0.979 RESID 20 (L): CA 54.839 54.839 53.389 1.450 RESID 20 (L): CB 41.212 41.212 45.887 -4.675 RESID 20 (L): H 8.711 8.711 8.331 0.380 RESID 21 (L): N 124.718 124.718 122.121 2.597 RESID 21 (L): HA 4.714 4.714 4.957 -0.243 RESID 21 (L): C 174.328 174.328 175.816 -1.488 RESID 21 (L): CA 52.680 52.680 51.042 1.637 RESID 21 (L): CB 41.684 41.684 44.495 -2.811 RESID 21 (L): H 7.773 7.773 8.687 -0.914 RESID 22 (P): HA 4.380 4.380 4.376 0.004 RESID 22 (P): C 175.616 175.616 175.658 -0.042 RESID 22 (P): CA 62.529 62.529 63.615 -1.086 RESID 22 (P): CB 32.240 32.240 30.075 2.165 RESID 23 (A): N 120.693 120.693 120.609 0.084 RESID 23 (A): HA 4.302 4.302 4.476 -0.174 RESID 23 (A): C 176.178 176.178 176.273 -0.095 RESID 23 (A): CA 52.882 52.882 51.391 1.491 RESID 23 (A): CB 17.336 17.336 19.384 -2.048 RESID 23 (A): H 8.675 8.675 7.973 0.702 RESID 24 (A): N 115.540 115.540 120.169 -4.629 RESID 24 (A): HA 3.820 3.820 3.536 0.284 RESID 24 (A): C 175.546 175.546 175.774 -0.228 RESID 24 (A): CA 52.613 52.613 52.838 -0.225 RESID 24 (A): CB 16.590 16.590 17.177 -0.587 RESID 24 (A): H 8.381 8.381 7.966 0.415 RESID 25 (E): N 114.082 114.082 117.886 -3.804 RESID 25 (E): HA 5.148 5.148 5.068 0.080 RESID 25 (E): C 175.757 175.757 174.982 0.775 RESID 25 (E): CA 54.911 54.911 54.159 0.752 RESID 25 (E): CB 32.645 32.645 31.941 0.704 RESID 25 (E): H 6.378 6.378 7.188 -0.810 RESID 26 (F): N 117.365 117.365 123.894 -6.529 RESID 26 (F): HA 4.979 4.979 4.949 0.030 RESID 26 (F): C 174.960 174.960 174.733 0.227 RESID 26 (F): CA 56.862 56.862 56.695 0.167 RESID 26 (F): CB 43.371 43.371 42.937 0.434 RESID 26 (F): H 8.950 8.950 9.339 -0.389 RESID 27 (R): N 125.082 125.082 121.120 3.962 RESID 27 (R): HA 4.992 4.992 5.339 -0.347 RESID 27 (R): C 175.148 175.148 175.084 0.064 RESID 27 (R): CA 56.323 56.323 54.936 1.387 RESID 27 (R): CB 32.240 32.240 32.529 -0.288 RESID 27 (R): H 8.799 8.799 9.235 -0.436 RESID 28 (V): N 127.456 127.456 120.802 6.654 RESID 28 (V): HA 4.757 4.757 4.932 -0.175 RESID 28 (V): C 173.602 173.602 174.647 -1.045 RESID 28 (V): CA 60.303 60.303 59.674 0.629 RESID 28 (V): CB 35.681 35.681 34.164 1.517 RESID 29 (K): N 128.096 128.096 123.044 5.052 RESID 29 (K): HA 4.354 4.354 5.103 -0.749 RESID 29 (K): C 176.740 176.740 174.795 1.945 RESID 29 (K): CA 55.041 55.041 53.910 1.131 RESID 29 (K): CB 34.062 34.062 34.559 -0.496 RESID 29 (K): H 9.268 9.268 8.195 1.073 RESID 30 (L): N 129.600 129.600 124.963 4.637 RESID 30 (L): HA 4.653 4.653 4.537 0.116 RESID 30 (L): C 178.193 178.193 177.385 0.808 RESID 30 (L): CA 54.771 54.771 54.049 0.722 RESID 30 (L): CB 42.224 42.224 44.883 -2.659 RESID 30 (L): H 9.000 9.000 8.884 0.116 RESID 31 (D): N 120.478 120.478 123.326 -2.848 RESID 31 (D): HA 4.458 4.458 4.475 -0.017 RESID 31 (D): C 176.155 176.155 176.383 -0.228 RESID 31 (D): CA 55.918 55.918 56.564 -0.646 RESID 31 (D): CB 39.593 39.593 40.706 -1.113 RESID 31 (D): H 8.698 8.698 8.718 -0.020 RESID 32 (N): N 115.450 115.450 117.167 -1.717 RESID 32 (N): HA 4.588 4.588 4.671 -0.083 RESID 32 (N): C 175.335 175.335 174.820 0.515 RESID 32 (N): CA 53.152 53.152 53.273 -0.121 RESID 32 (N): CB 37.367 37.367 38.629 -1.262 RESID 32 (N): H 7.680 7.680 7.779 -0.099 RESID 33 (E): N 111.790 111.790 116.380 -4.590 RESID 33 (E): HA 3.898 3.898 4.009 -0.111 RESID 33 (E): C 175.733 175.733 174.719 1.014 RESID 33 (E): CA 58.144 58.144 58.064 0.080 RESID 33 (E): CB 28.242 28.242 27.696 0.546 RESID 33 (E): H 8.097 8.097 7.783 0.314 RESID 34 (H): N 119.193 119.193 116.823 2.370 RESID 34 (H): HA 4.201 4.201 4.896 -0.695 RESID 34 (H): C 173.789 173.789 174.040 -0.251 RESID 34 (H): CA 56.053 56.053 54.812 1.241 RESID 34 (H): CB 30.487 30.487 33.322 -2.836 RESID 34 (H): H 7.890 7.890 7.669 0.221 RESID 35 (E): HA 5.400 5.400 5.215 0.185 RESID 35 (E): C 175.944 175.944 175.699 0.245 RESID 35 (E): CA 55.109 55.109 55.794 -0.685 RESID 35 (E): CB 32.308 32.308 31.229 1.079 RESID 36 (I): N 119.077 119.077 122.959 -3.882 RESID 36 (I): HA 4.686 4.686 4.433 0.253 RESID 36 (I): C 173.790 173.790 175.711 -1.921 RESID 36 (I): CA 59.156 59.156 60.321 -1.165 RESID 36 (I): CB 42.696 42.696 41.213 1.483 RESID 37 (I): N 122.787 122.787 128.242 -5.455 RESID 37 (I): HA 4.778 4.778 4.215 0.563 RESID 37 (I): C 177.057 177.057 175.470 1.587 RESID 37 (I): CA 59.723 59.723 61.906 -2.183 RESID 37 (I): CB 37.949 37.949 37.362 0.587 RESID 38 (C): N 122.357 122.357 127.125 -4.768 RESID 38 (C): HA 5.708 5.708 4.922 0.786 RESID 38 (C): C 174.258 174.258 173.534 0.724 RESID 38 (C): CA 56.930 56.930 57.556 -0.626 RESID 38 (C): CB 33.252 33.252 30.287 2.965 RESID 38 (C): H 9.512 9.512 9.205 0.307 RESID 39 (H): N 117.101 117.101 121.902 -4.801 RESID 39 (H): HA 5.526 5.526 5.487 0.039 RESID 39 (H): C 174.516 174.516 173.984 0.532 RESID 39 (H): CA 54.097 54.097 55.481 -1.384 RESID 39 (H): CB 31.701 31.701 34.586 -2.885 RESID 39 (H): H 7.597 7.597 8.231 -0.634 RESID 40 (V): N 117.923 117.923 120.191 -2.268 RESID 40 (V): HA 4.614 4.614 4.257 0.357 RESID 40 (V): C 175.804 175.804 174.905 0.899 RESID 40 (V): CA 61.382 61.382 62.800 -1.418 RESID 40 (V): CB 33.396 33.396 31.933 1.463 RESID 41 (S): N 119.242 119.242 121.844 -2.602 RESID 41 (S): HA 4.550 4.550 4.779 -0.229 RESID 41 (S): C 174.656 174.656 176.166 -1.510 RESID 41 (S): CA 58.126 58.126 55.639 2.487 RESID 41 (S): CB 63.470 63.470 65.189 -1.719 RESID 41 (S): H 8.341 8.341 8.165 0.176 RESID 42 (G): N 110.569 110.569 109.155 1.414 RESID 42 (G): C 173.829 173.829 175.792 -1.963 RESID 42 (G): CA 45.257 45.257 47.099 -1.842 RESID 42 (G): H 8.380 8.380 8.701 -0.321 RESID 43 (K): HA 3.977 3.977 4.075 -0.098 RESID 43 (K): C 179.363 179.363 179.166 0.197 RESID 43 (K): CA 59.628 59.628 58.985 0.643 RESID 43 (K): CB 32.510 32.510 32.169 0.341 RESID 44 (V): N 120.404 120.404 118.976 1.428 RESID 44 (V): HA 3.661 3.661 3.723 -0.062 RESID 44 (V): C 179.785 179.785 177.998 1.787 RESID 44 (V): CA 65.425 65.425 65.839 -0.414 RESID 44 (V): CB 31.500 31.500 31.415 0.085 RESID 45 (R): N 123.687 123.687 119.365 4.322 RESID 45 (R): HA 4.054 4.054 4.091 -0.037 RESID 45 (R): C 179.504 179.504 178.809 0.695 RESID 45 (R): CA 59.669 59.669 58.982 0.687 RESID 45 (R): CB 30.417 30.417 29.881 0.536 RESID 45 (R): H 8.608 8.608 7.918 0.690 RESID 46 (R): N 118.506 118.506 118.899 -0.393 RESID 46 (R): HA 4.148 4.148 4.224 -0.076 RESID 46 (R): C 177.396 177.396 178.619 -1.223 RESID 46 (R): CA 58.481 58.481 58.294 0.187 RESID 46 (R): CB 30.554 30.554 30.086 0.468 RESID 46 (R): H 8.474 8.474 7.658 0.816 RESID 47 (S): N 114.263 114.263 113.337 0.926 RESID 47 (S): HA 4.393 4.393 4.408 -0.015 RESID 47 (S): C 174.070 174.070 174.588 -0.518 RESID 47 (S): CA 59.696 59.696 59.327 0.369 RESID 47 (S): CB 64.013 64.013 63.856 0.157 RESID 47 (S): H 7.645 7.645 8.156 -0.511 RESID 48 (K): N 115.405 115.405 117.304 -1.899 RESID 48 (K): HA 3.990 3.990 3.953 0.037 RESID 48 (K): C 175.804 175.804 175.509 0.295 RESID 48 (K): CA 57.537 57.537 57.041 0.496 RESID 48 (K): CB 29.947 29.947 30.028 -0.081 RESID 48 (K): H 7.821 7.821 7.518 0.303 RESID 49 (I): N 117.265 117.265 119.082 -1.817 RESID 49 (I): HA 4.041 4.041 4.019 0.022 RESID 49 (I): C 175.125 175.125 176.610 -1.485 RESID 49 (I): CA 61.315 61.315 60.156 1.159 RESID 49 (I): CB 38.919 38.919 37.965 0.954 RESID 50 (R): N 126.687 126.687 126.237 0.450 RESID 50 (R): HA 4.471 4.471 4.459 0.012 RESID 50 (R): C 175.007 175.007 174.732 0.275 RESID 50 (R): CA 55.176 55.176 55.304 -0.128 RESID 50 (R): CB 31.026 31.026 31.756 -0.730 RESID 50 (R): H 8.437 8.437 8.279 0.158 RESID 51 (I): N 127.722 127.722 125.740 1.982 RESID 51 (I): HA 4.276 4.276 3.984 0.292 RESID 51 (I): C 174.726 174.726 175.876 -1.150 RESID 51 (I): CA 60.235 60.235 60.257 -0.022 RESID 51 (I): CB 37.772 37.772 37.772 0.000 RESID 52 (I): N 121.888 121.888 124.134 -2.246 RESID 52 (I): HA 4.781 4.781 4.447 0.335 RESID 52 (I): C 175.733 175.733 175.128 0.605 RESID 52 (I): CA 59.021 59.021 59.245 -0.224 RESID 52 (I): CB 42.089 42.089 40.084 2.005 RESID 53 (I): N 119.363 119.363 124.259 -4.896 RESID 53 (I): HA 3.338 3.338 3.897 -0.559 RESID 53 (I): C 177.021 177.021 176.793 0.228 RESID 53 (I): CA 64.274 64.274 62.454 1.820 RESID 53 (I): CB 37.256 37.256 37.666 -0.409 RESID 54 (G): N 116.136 116.136 116.623 -0.487 RESID 54 (G): C 174.844 174.844 173.815 1.029 RESID 54 (G): CA 45.188 45.188 44.634 0.554 RESID 54 (G): H 8.853 8.853 8.910 -0.057 RESID 55 (D): N 121.946 121.946 121.877 0.069 RESID 55 (D): HA 4.588 4.588 4.853 -0.265 RESID 55 (D): C 175.804 175.804 174.863 0.941 RESID 55 (D): CA 55.200 55.200 52.210 2.990 RESID 55 (D): CB 41.048 41.048 42.897 -1.849 RESID 55 (D): H 8.054 8.054 7.677 0.377 RESID 56 (R): N 120.974 120.974 122.589 -1.615 RESID 56 (R): HA 5.200 5.200 4.581 0.619 RESID 56 (R): C 176.483 176.483 175.193 1.290 RESID 56 (R): CA 54.097 54.097 54.496 -0.399 RESID 56 (R): CB 30.689 30.689 28.694 1.995 RESID 56 (R): H 8.766 8.766 8.413 0.353 RESID 57 (V): N 114.943 114.943 116.493 -1.550 RESID 57 (V): HA 4.965 4.965 4.609 0.356 RESID 57 (V): C 172.243 172.243 173.546 -1.303 RESID 57 (V): CA 58.077 58.077 58.992 -0.915 RESID 57 (V): CB 36.288 36.288 35.319 0.969 RESID 58 (L): N 122.410 122.410 122.046 0.364 RESID 58 (L): HA 4.731 4.731 5.094 -0.363 RESID 58 (L): C 174.773 174.773 174.872 -0.099 RESID 58 (L): CA 53.085 53.085 53.678 -0.593 RESID 58 (L): CB 45.788 45.788 44.135 1.653 RESID 58 (L): H 8.382 8.382 7.650 0.732 RESID 59 (V): N 127.937 127.937 127.679 0.258 RESID 59 (V): HA 4.744 4.744 4.772 -0.028 RESID 59 (V): C 174.141 174.141 173.722 0.419 RESID 59 (V): CA 60.279 60.279 59.942 0.337 RESID 59 (V): CB 34.399 34.399 35.179 -0.780 RESID 60 (E): N 124.832 124.832 130.162 -5.330 RESID 60 (E): HA 5.304 5.304 4.668 0.636 RESID 60 (E): C 176.155 176.155 175.489 0.666 RESID 60 (E): CA 54.164 54.164 55.309 -1.145 RESID 60 (E): CB 33.803 33.803 30.098 3.705 RESID 60 (E): H 9.142 9.142 8.977 0.165 RESID 61 (M): N 124.187 124.187 122.889 1.298 RESID 61 (M): HA 4.899 4.899 4.949 -0.050 RESID 61 (M): C 173.953 173.953 174.180 -0.227 RESID 61 (M): CA 54.232 54.232 53.490 0.742 RESID 61 (M): CB 37.256 37.256 35.765 1.491 RESID 61 (M): H 8.984 8.984 8.437 0.547 RESID 62 (S): N 116.623 116.623 115.015 1.608 RESID 62 (S): HA 4.263 4.263 4.798 -0.535 RESID 62 (S): C 176.413 176.413 175.019 1.394 RESID 62 (S): CA 56.893 56.893 55.566 1.327 RESID 62 (S): CB 65.362 65.362 64.850 0.512 RESID 62 (S): H 9.167 9.167 8.551 0.616 RESID 63 (I): N 121.187 121.187 125.119 -3.932 RESID 63 (I): HA 3.989 3.989 3.890 0.099 RESID 63 (I): C 176.623 176.623 176.367 0.256 RESID 63 (I): CA 63.878 63.878 59.761 4.117 RESID 63 (I): CB 38.244 38.244 35.788 2.456 RESID 64 (Y): N 120.214 120.214 120.330 -0.116 RESID 64 (Y): HA 4.432 4.432 4.293 0.139 RESID 64 (Y): C 177.092 177.092 176.604 0.488 RESID 64 (Y): CA 59.156 59.156 58.973 0.183 RESID 64 (Y): CB 38.109 38.109 38.174 -0.065 RESID 64 (Y): H 7.762 7.762 7.207 0.555 RESID 65 (D): N 121.338 121.338 115.866 5.472 RESID 65 (D): HA 4.495 4.495 4.623 -0.128 RESID 65 (D): C 177.349 177.349 178.135 -0.786 RESID 65 (D): CA 55.243 55.243 54.864 0.379 RESID 65 (D): CB 40.538 40.538 41.168 -0.630 RESID 65 (D): H 7.798 7.798 8.425 -0.627 RESID 66 (R): N 121.118 121.118 122.203 -1.085 RESID 66 (R): HA 4.069 4.069 4.154 -0.085 RESID 66 (R): C 178.448 178.448 176.304 2.144 RESID 66 (R): CA 58.401 58.401 58.677 -0.276 RESID 66 (R): CB 30.184 30.184 29.131 1.053 RESID 66 (R): H 8.382 8.382 8.625 -0.243 RESID 67 (N): N 117.334 117.334 117.277 0.057 RESID 67 (N): HA 4.601 4.601 5.106 -0.505 RESID 67 (N): C 175.288 175.288 175.331 -0.043 RESID 67 (N): CA 54.097 54.097 53.163 0.934 RESID 67 (N): CB 38.514 38.514 37.824 0.690 RESID 67 (N): H 8.194 8.194 8.469 -0.275 RESID 68 (A): N 122.187 122.187 123.934 -1.747 RESID 68 (A): HA 4.575 4.575 4.739 -0.164 RESID 68 (A): C 176.272 176.272 178.382 -2.110 RESID 68 (A): CA 52.478 52.478 53.647 -1.169 RESID 68 (A): CB 19.086 19.086 19.388 -0.302 RESID 68 (A): H 7.658 7.658 7.562 0.096 RESID 69 (K): N 116.931 116.931 116.471 0.460 RESID 69 (K): HA 4.197 4.197 4.246 -0.049 RESID 69 (K): C 176.085 176.085 176.058 0.027 RESID 69 (K): CA 56.728 56.728 58.297 -1.569 RESID 69 (K): CB 31.566 31.566 33.259 -1.693 RESID 69 (K): H 8.255 8.255 7.986 0.269 RESID 70 (K): N 119.854 119.854 115.889 3.965 RESID 70 (K): HA 5.526 5.526 5.520 0.006 RESID 70 (K): C 175.171 175.171 175.807 -0.636 RESID 70 (K): CA 54.704 54.704 54.459 0.245 RESID 70 (K): CB 36.850 36.850 35.419 1.431 RESID 70 (K): H 8.182 8.182 7.312 0.870 RESID 71 (G): N 103.604 103.604 108.689 -5.085 RESID 71 (G): C 171.541 171.541 172.678 -1.137 RESID 71 (G): CA 45.462 45.462 43.811 1.651 RESID 71 (G): H 7.780 7.780 7.963 -0.183 RESID 72 (R): N 119.187 119.187 119.441 -0.254 RESID 72 (R): HA 4.861 4.861 4.780 0.081 RESID 72 (R): C 175.570 175.570 175.473 0.097 RESID 72 (R): CA 53.624 53.624 55.094 -1.470 RESID 72 (R): CB 34.129 34.129 30.506 3.623 RESID 72 (R): H 8.007 8.007 8.548 -0.541 RESID 73 (I): N 125.721 125.721 126.003 -0.282 RESID 73 (I): HA 4.263 4.263 4.721 -0.458 RESID 73 (I): C 175.312 175.312 173.807 1.505 RESID 73 (I): CA 62.259 62.259 60.432 1.827 RESID 73 (I): CB 39.423 39.423 39.937 -0.514 RESID 74 (I): N 120.540 120.540 128.129 -7.589 RESID 74 (I): HA 4.596 4.596 4.250 0.346 RESID 74 (I): C 176.249 176.249 174.114 2.135 RESID 74 (I): CA 60.910 60.910 60.686 0.224 RESID 74 (I): CB 39.863 39.863 40.608 -0.745 RESID 75 (R): N 118.582 118.582 116.394 2.188 RESID 75 (R): HA 4.289 4.289 4.314 -0.025 RESID 75 (R): C 173.883 173.883 174.007 -0.124 RESID 75 (R): CA 56.390 56.390 55.537 0.853 RESID 75 (R): CB 34.669 34.669 32.185 2.484 RESID 75 (R): H 7.397 7.397 7.732 -0.335 RESID 76 (R): N 125.606 125.606 121.830 3.776 RESID 76 (R): HA 4.609 4.609 4.353 0.256 RESID 76 (R): C 175.312 175.312 176.459 -1.147 RESID 76 (R): CA 55.810 55.810 55.320 0.490 RESID 76 (R): CB 31.094 31.094 30.483 0.611 RESID 76 (R): H 9.094 9.094 8.321 0.773 RESID 77 (L): N 128.575 128.575 124.787 3.788 RESID 77 (L): HA 4.372 4.372 4.357 0.015 RESID 77 (L): C 176.225 176.225 176.442 -0.217 RESID 77 (L): CA 54.704 54.704 55.279 -0.575 RESID 77 (L): CB 42.292 42.292 42.306 -0.014 RESID 77 (L): H 8.742 8.742 8.522 0.220 RESID 78 (K): N 119.592 119.592 124.802 -5.210 RESID 78 (K): HA 4.302 4.302 4.268 0.034 RESID 78 (K): C 176.296 176.296 178.457 -2.161 RESID 78 (K): CA 56.390 56.390 56.715 -0.325 RESID 78 (K): CB 33.994 33.994 33.069 0.925 RESID 78 (K): H 8.090 8.090 8.254 -0.164 RESID 79 (G): N 110.854 110.854 110.825 0.029 RESID 79 (G): C 174.328 174.328 174.123 0.205 RESID 79 (G): CA 44.990 44.990 45.844 -0.854 RESID 79 (G): H 8.520 8.520 8.524 -0.004 RESID 80 (T): N 114.187 114.187 115.936 -1.749 RESID 80 (T): HA 4.237 4.237 3.957 0.280 RESID 80 (T): C 175.054 175.054 174.033 1.021 RESID 80 (T): CA 62.242 62.242 62.995 -0.753 RESID 80 (T): CB 69.826 69.826 67.903 1.923 RESID 81 (S): N 117.958 117.958 120.868 -2.910 RESID 81 (S): HA 4.449 4.449 4.559 -0.110 RESID 81 (S): C 174.703 174.703 174.036 0.667 RESID 81 (S): CA 58.481 58.481 57.531 0.950 RESID 81 (S): CB 63.338 63.338 62.665 0.673 RESID 81 (S): H 8.474 8.474 8.599 -0.125 RESID 82 (D): HA 4.280 4.280 4.580 -0.300 RESID 82 (D): C 177.115 177.115 176.965 0.150 RESID 82 (D): CA 55.176 55.176 55.846 -0.671 RESID 82 (D): CB 42.359 42.359 41.343 1.016 RESID 83 (R): N 121.531 121.531 117.112 4.419 RESID 83 (R): HA 4.346 4.346 3.984 0.362 RESID 83 (R): C 176.342 176.342 176.615 -0.273 RESID 83 (R): CA 56.053 56.053 58.387 -2.334 RESID 83 (R): CB 30.891 30.891 28.832 2.059 RESID 83 (R): H 8.259 8.259 8.685 -0.426 RESID 84 (T): N 116.462 116.462 112.379 4.083 RESID 84 (T): HA 4.333 4.333 4.412 -0.079 RESID 84 (T): C 174.445 174.445 174.407 0.038 RESID 84 (T): CA 62.254 62.254 62.455 -0.201 RESID 84 (T): CB 69.833 69.833 70.566 -0.733 RESID 85 (I): N 123.762 123.762 119.391 4.371 RESID 85 (I): HA 4.188 4.188 3.851 0.337 RESID 85 (I): C 176.155 176.155 174.441 1.714 RESID 85 (I): CA 61.112 61.112 62.682 -1.570 RESID 85 (I): CB 38.919 38.919 36.163 2.756 RESID 86 (S): N 120.214 120.214 113.566 6.648 RESID 86 (S): HA 4.451 4.451 4.947 -0.496 RESID 86 (S): C 174.586 174.586 173.473 1.113 RESID 86 (S): CA 58.212 58.212 57.033 1.179 RESID 86 (S): CB 63.271 63.271 66.327 -3.056 RESID 86 (S): H 8.377 8.377 7.946 0.431 N HA C CA CB H RESID 3 (K): -0.169 -0.407 0.625 0.688 0.057 0.214 RESID 4 (D): -3.005 -0.334 -1.329 -1.673 -0.419 -0.481 RESID 5 (E): 3.302 0.148 0.108 -1.518 0.726 -0.119 RESID 6 (K): 1.657 -0.150 1.507 1.168 -0.106 0.265 RESID 7 (S): -2.929 -0.079 0.129 0.555 -0.280 -0.588 RESID 8 (K): 5.145 0.338 0.482 -1.415 1.857 0.285 RESID 9 (T): -5.038 -0.078 -0.037 -0.167 0.974 ----- RESID 10 (L): 0.537 0.075 0.968 0.381 -0.690 -0.184 RESID 11 (F): 0.417 0.052 -1.477 0.354 0.293 -0.444 RESID 12 (E): -5.509 0.998 0.645 -1.582 2.263 -0.442 RESID 13 (V): -0.247 -0.041 -1.238 -0.103 1.579 ----- RESID 14 (E): -0.149 -0.259 0.280 0.386 -1.155 -0.136 RESID 15 (G): -4.313 ----- -1.739 1.033 ----- -0.298 RESID 16 (A): -2.600 0.574 0.315 -0.922 1.707 -0.324 RESID 17 (V): -1.699 0.180 2.630 1.018 -0.654 ----- RESID 18 (T): -4.182 0.106 1.535 -0.439 -0.008 ----- RESID 19 (A): -1.530 -0.258 0.058 1.420 0.724 0.102 RESID 20 (L): 6.162 -0.885 0.979 1.450 -4.675 0.380 RESID 21 (L): 2.597 -0.243 -1.488 1.637 -2.811 -0.914 RESID 22 (P): ----- 0.004 -0.042 -1.086 2.165 ----- RESID 23 (A): 0.084 -0.174 -0.095 1.491 -2.048 0.702 RESID 24 (A): -4.629 0.284 -0.228 -0.225 -0.587 0.415 RESID 25 (E): -3.804 0.080 0.775 0.752 0.704 -0.810 RESID 26 (F): -6.529 0.030 0.227 0.167 0.434 -0.389 RESID 27 (R): 3.962 -0.347 0.064 1.387 -0.288 -0.436 RESID 28 (V): 6.654 -0.175 -1.045 0.629 1.517 ----- RESID 29 (K): 5.052 -0.749 1.945 1.131 -0.496 1.073 RESID 30 (L): 4.637 0.116 0.808 0.722 -2.659 0.116 RESID 31 (D): -2.848 -0.017 -0.228 -0.646 -1.113 -0.020 RESID 32 (N): -1.717 -0.083 0.515 -0.121 -1.262 -0.099 RESID 33 (E): -4.590 -0.111 1.014 0.080 0.546 0.314 RESID 34 (H): 2.370 -0.695 -0.251 1.241 -2.836 0.221 RESID 35 (E): ----- 0.185 0.245 -0.685 1.079 ----- RESID 36 (I): -3.882 0.253 -1.921 -1.165 1.483 ----- RESID 37 (I): -5.455 0.563 1.587 -2.183 0.587 ----- RESID 38 (C): -4.768 0.786 0.724 -0.626 2.965 0.307 RESID 39 (H): -4.801 0.039 0.532 -1.384 -2.885 -0.634 RESID 40 (V): -2.268 0.357 0.899 -1.418 1.463 ----- RESID 41 (S): -2.602 -0.229 -1.510 2.487 -1.719 0.176 RESID 42 (G): 1.414 ----- -1.963 -1.842 ----- -0.321 RESID 43 (K): ----- -0.098 0.197 0.643 0.341 ----- RESID 44 (V): 1.428 -0.062 1.787 -0.414 0.085 ----- RESID 45 (R): 4.322 -0.037 0.695 0.687 0.536 0.690 RESID 46 (R): -0.393 -0.076 -1.223 0.187 0.468 0.816 RESID 47 (S): 0.926 -0.015 -0.518 0.369 0.157 -0.511 RESID 48 (K): -1.899 0.037 0.295 0.496 -0.081 0.303 RESID 49 (I): -1.817 0.022 -1.485 1.159 0.954 ----- RESID 50 (R): 0.450 0.012 0.275 -0.128 -0.730 0.158 RESID 51 (I): 1.982 0.292 -1.150 -0.022 0.000 ----- RESID 52 (I): -2.246 0.335 0.605 -0.224 2.005 ----- RESID 53 (I): -4.896 -0.559 0.228 1.820 -0.409 ----- RESID 54 (G): -0.487 ----- 1.029 0.554 ----- -0.057 RESID 55 (D): 0.069 -0.265 0.941 2.990 -1.849 0.377 RESID 56 (R): -1.615 0.619 1.290 -0.399 1.995 0.353 RESID 57 (V): -1.550 0.356 -1.303 -0.915 0.969 ----- RESID 58 (L): 0.364 -0.363 -0.099 -0.593 1.653 0.732 RESID 59 (V): 0.258 -0.028 0.419 0.337 -0.780 ----- RESID 60 (E): -5.330 0.636 0.666 -1.145 3.705 0.165 RESID 61 (M): 1.298 -0.050 -0.227 0.742 1.491 0.547 RESID 62 (S): 1.608 -0.535 1.394 1.327 0.512 0.616 RESID 63 (I): -3.932 0.099 0.256 4.117 2.456 ----- RESID 64 (Y): -0.116 0.139 0.488 0.183 -0.065 0.555 RESID 65 (D): 5.472 -0.128 -0.786 0.379 -0.630 -0.627 RESID 66 (R): -1.085 -0.085 2.144 -0.276 1.053 -0.243 RESID 67 (N): 0.057 -0.505 -0.043 0.934 0.690 -0.275 RESID 68 (A): -1.747 -0.164 -2.110 -1.169 -0.302 0.096 RESID 69 (K): 0.460 -0.049 0.027 -1.569 -1.693 0.269 RESID 70 (K): 3.965 0.006 -0.636 0.245 1.431 0.870 RESID 71 (G): -5.085 ----- -1.137 1.651 ----- -0.183 RESID 72 (R): -0.254 0.081 0.097 -1.470 3.623 -0.541 RESID 73 (I): -0.282 -0.458 1.505 1.827 -0.514 ----- RESID 74 (I): -7.589 0.346 2.135 0.224 -0.745 ----- RESID 75 (R): 2.188 -0.025 -0.124 0.853 2.484 -0.335 RESID 76 (R): 3.776 0.256 -1.147 0.490 0.611 0.773 RESID 77 (L): 3.788 0.015 -0.217 -0.575 -0.014 0.220 RESID 78 (K): -5.210 0.034 -2.161 -0.325 0.925 -0.164 RESID 79 (G): 0.029 ----- 0.205 -0.854 ----- -0.004 RESID 80 (T): -1.749 0.280 1.021 -0.753 1.923 ----- RESID 81 (S): -2.910 -0.110 0.667 0.950 0.673 -0.125 RESID 82 (D): ----- -0.300 0.150 -0.671 1.016 ----- RESID 83 (R): 4.419 0.362 -0.273 -2.334 2.059 -0.426 RESID 84 (T): 4.083 -0.079 0.038 -0.201 -0.733 ----- RESID 85 (I): 4.371 0.337 1.714 -1.570 2.756 ----- RESID 86 (S): 6.648 -0.496 1.113 1.179 -3.056 0.431 DATA CS_STAT_INFO N RMS: 3.439 ppm Count: 81 Average Difference: 0.394 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 90 Average Difference: -0.006 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 85 Average Difference: -0.152 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 85 Average Difference: -0.098 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 80 Average Difference: -0.302 +/- 1.593 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 59 Average Difference: -0.041 +/- 0.457 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 119.214 2.973 RESID 2 (V): HA 4.091 4.091 3.964 0.127 RESID 2 (V): C 175.921 175.921 176.602 -0.681 RESID 2 (V): CA 62.057 62.057 64.431 -2.374 RESID 2 (V): CB 32.848 32.848 31.643 1.205 RESID 3 (K): N 125.437 125.437 121.822 3.615 RESID 3 (K): HA 4.289 4.289 4.431 -0.142 RESID 3 (K): C 176.155 176.155 175.214 0.941 RESID 3 (K): CA 56.323 56.323 56.336 -0.013 RESID 3 (K): CB 33.320 33.320 30.622 2.698 RESID 3 (K): H 8.396 8.396 8.208 0.188 RESID 4 (D): N 121.937 121.937 121.185 0.752 RESID 4 (D): HA 4.289 4.289 4.593 -0.304 RESID 4 (D): C 176.319 176.319 177.668 -1.349 RESID 4 (D): CA 54.029 54.029 56.429 -2.400 RESID 4 (D): CB 41.280 41.280 42.236 -0.956 RESID 4 (D): H 8.325 8.325 7.864 0.461 RESID 5 (E): N 122.369 122.369 120.014 2.355 RESID 5 (E): HA 4.250 4.250 4.058 0.192 RESID 5 (E): C 177.045 177.045 177.007 0.038 RESID 5 (E): CA 56.930 56.930 58.764 -1.834 RESID 5 (E): CB 30.554 30.554 29.418 1.136 RESID 5 (E): H 8.464 8.464 8.674 -0.210 RESID 6 (K): N 121.437 121.437 115.275 6.162 RESID 6 (K): HA 4.282 4.282 4.375 -0.093 RESID 6 (K): C 177.185 177.185 176.031 1.154 RESID 6 (K): CA 56.930 56.930 55.471 1.459 RESID 6 (K): CB 32.713 32.713 32.201 0.512 RESID 6 (K): H 8.390 8.390 8.261 0.129 RESID 7 (S): N 115.822 115.822 115.079 0.743 RESID 7 (S): HA 4.396 4.396 4.789 -0.393 RESID 7 (S): C 174.609 174.609 174.410 0.199 RESID 7 (S): CA 58.684 58.684 57.873 0.811 RESID 7 (S): CB 63.608 63.608 62.650 0.958 RESID 7 (S): H 8.205 8.205 7.597 0.608 RESID 8 (K): N 122.643 122.643 124.596 -1.953 RESID 8 (K): HA 4.407 4.407 4.520 -0.113 RESID 8 (K): C 176.694 176.694 176.720 -0.026 RESID 8 (K): CA 56.390 56.390 57.108 -0.718 RESID 8 (K): CB 33.185 33.185 34.076 -0.891 RESID 8 (K): H 8.201 8.201 8.368 -0.167 RESID 9 (T): N 113.900 113.900 118.359 -4.459 RESID 9 (T): HA 4.341 4.341 4.470 -0.129 RESID 9 (T): C 173.438 173.438 173.563 -0.125 RESID 9 (T): CA 62.529 62.529 62.547 -0.018 RESID 9 (T): CB 69.342 69.342 68.033 1.309 RESID 10 (L): N 124.082 124.082 121.781 2.301 RESID 10 (L): HA 4.858 4.858 4.744 0.114 RESID 10 (L): C 175.804 175.804 173.981 1.823 RESID 10 (L): CA 53.759 53.759 53.998 -0.239 RESID 10 (L): CB 44.653 44.653 44.589 0.064 RESID 10 (L): H 7.786 7.786 7.715 0.071 RESID 11 (F): N 120.942 120.942 121.226 -0.284 RESID 11 (F): HA 4.862 4.862 4.895 -0.033 RESID 11 (F): C 173.578 173.578 173.965 -0.387 RESID 11 (F): CA 56.120 56.120 56.721 -0.601 RESID 11 (F): CB 41.212 41.212 42.105 -0.893 RESID 11 (F): H 8.889 8.889 9.180 -0.291 RESID 12 (E): N 119.958 119.958 127.006 -7.048 RESID 12 (E): HA 5.539 5.539 5.254 0.285 RESID 12 (E): C 176.295 176.295 174.960 1.335 RESID 12 (E): CA 54.501 54.501 54.577 -0.076 RESID 12 (E): CB 31.768 31.768 32.166 -0.398 RESID 12 (E): H 8.285 8.285 8.115 0.170 RESID 13 (V): N 120.742 120.742 119.501 1.241 RESID 13 (V): HA 4.570 4.570 4.506 0.064 RESID 13 (V): C 173.415 173.415 174.621 -1.206 RESID 13 (V): CA 59.696 59.696 59.434 0.262 RESID 13 (V): CB 36.018 36.018 35.037 0.981 RESID 14 (E): N 122.848 122.848 119.203 3.645 RESID 14 (E): HA 5.226 5.226 5.359 -0.133 RESID 14 (E): C 176.295 176.295 176.514 -0.219 RESID 14 (E): CA 55.243 55.243 55.233 0.010 RESID 14 (E): CB 32.173 32.173 31.631 0.542 RESID 14 (E): H 8.492 8.492 8.455 0.037 RESID 15 (G): N 105.005 105.005 104.682 0.323 RESID 15 (G): C 170.393 170.393 171.851 -1.458 RESID 15 (G): CA 46.002 46.002 45.515 0.487 RESID 15 (G): H 8.454 8.454 7.919 0.535 RESID 16 (A): N 120.909 120.909 122.344 -1.435 RESID 16 (A): HA 5.526 5.526 5.119 0.407 RESID 16 (A): C 176.834 176.834 176.383 0.451 RESID 16 (A): CA 49.644 49.644 50.283 -0.639 RESID 16 (A): CB 22.054 22.054 22.221 -0.168 RESID 16 (A): H 8.206 8.206 8.037 0.169 RESID 17 (V): N 122.567 122.567 125.289 -2.722 RESID 17 (V): HA 4.380 4.380 3.985 0.395 RESID 17 (V): C 178.099 178.099 175.585 2.514 RESID 17 (V): CA 63.608 63.608 62.424 1.184 RESID 17 (V): CB 32.105 32.105 33.140 -1.035 RESID 18 (T): N 120.937 120.937 124.695 -3.758 RESID 18 (T): HA 4.601 4.601 4.433 0.168 RESID 18 (T): C 175.312 175.312 173.990 1.322 RESID 18 (T): CA 61.517 61.517 63.230 -1.713 RESID 18 (T): CB 69.814 69.814 69.904 -0.090 RESID 19 (A): N 121.258 121.258 122.867 -1.609 RESID 19 (A): HA 4.458 4.458 4.770 -0.312 RESID 19 (A): C 174.703 174.703 174.931 -0.228 RESID 19 (A): CA 53.017 53.017 51.570 1.447 RESID 19 (A): CB 22.054 22.054 21.095 0.959 RESID 19 (A): H 7.716 7.716 7.634 0.082 RESID 20 (L): N 123.420 123.420 117.716 5.704 RESID 20 (L): HA 4.393 4.393 5.349 -0.956 RESID 20 (L): C 175.499 175.499 174.604 0.895 RESID 20 (L): CA 54.839 54.839 53.116 1.723 RESID 20 (L): CB 41.212 41.212 45.836 -4.624 RESID 20 (L): H 8.711 8.711 8.311 0.400 RESID 21 (L): N 124.718 124.718 121.933 2.785 RESID 21 (L): HA 4.714 4.714 4.978 -0.264 RESID 21 (L): C 174.328 174.328 174.896 -0.568 RESID 21 (L): CA 52.680 52.680 51.325 1.355 RESID 21 (L): CB 41.684 41.684 44.942 -3.258 RESID 21 (L): H 7.773 7.773 8.766 -0.993 RESID 22 (P): HA 4.380 4.380 4.275 0.105 RESID 22 (P): C 175.616 175.616 175.995 -0.379 RESID 22 (P): CA 62.529 62.529 64.622 -2.093 RESID 22 (P): CB 32.240 32.240 31.312 0.928 RESID 23 (A): N 120.693 120.693 119.493 1.200 RESID 23 (A): HA 4.302 4.302 4.370 -0.068 RESID 23 (A): C 176.178 176.178 176.839 -0.661 RESID 23 (A): CA 52.882 52.882 51.014 1.868 RESID 23 (A): CB 17.336 17.336 17.766 -0.430 RESID 23 (A): H 8.675 8.675 7.672 1.003 RESID 24 (A): N 115.540 115.540 119.300 -3.760 RESID 24 (A): HA 3.820 3.820 3.736 0.084 RESID 24 (A): C 175.546 175.546 176.232 -0.686 RESID 24 (A): CA 52.613 52.613 52.993 -0.380 RESID 24 (A): CB 16.590 16.590 17.217 -0.627 RESID 24 (A): H 8.381 8.381 7.959 0.422 RESID 25 (E): N 114.082 114.082 117.483 -3.401 RESID 25 (E): HA 5.148 5.148 5.392 -0.244 RESID 25 (E): C 175.757 175.757 174.773 0.984 RESID 25 (E): CA 54.911 54.911 53.916 0.995 RESID 25 (E): CB 32.645 32.645 32.699 -0.054 RESID 25 (E): H 6.378 6.378 7.437 -1.059 RESID 26 (F): N 117.365 117.365 122.684 -5.319 RESID 26 (F): HA 4.979 4.979 5.042 -0.062 RESID 26 (F): C 174.960 174.960 174.808 0.152 RESID 26 (F): CA 56.862 56.862 56.600 0.262 RESID 26 (F): CB 43.371 43.371 43.626 -0.255 RESID 26 (F): H 8.950 8.950 9.270 -0.320 RESID 27 (R): N 125.082 125.082 120.446 4.636 RESID 27 (R): HA 4.992 4.992 5.203 -0.211 RESID 27 (R): C 175.148 175.148 174.723 0.425 RESID 27 (R): CA 56.323 56.323 55.394 0.929 RESID 27 (R): CB 32.240 32.240 33.080 -0.840 RESID 27 (R): H 8.799 8.799 8.827 -0.028 RESID 28 (V): N 127.456 127.456 119.493 7.963 RESID 28 (V): HA 4.757 4.757 5.048 -0.291 RESID 28 (V): C 173.602 173.602 173.964 -0.362 RESID 28 (V): CA 60.303 60.303 59.090 1.214 RESID 28 (V): CB 35.681 35.681 35.628 0.053 RESID 29 (K): N 128.096 128.096 121.508 6.588 RESID 29 (K): HA 4.354 4.354 5.092 -0.738 RESID 29 (K): C 176.740 176.740 175.546 1.194 RESID 29 (K): CA 55.041 55.041 53.303 1.738 RESID 29 (K): CB 34.062 34.062 34.384 -0.322 RESID 29 (K): H 9.268 9.268 8.048 1.220 RESID 30 (L): N 129.600 129.600 125.983 3.617 RESID 30 (L): HA 4.653 4.653 4.434 0.219 RESID 30 (L): C 178.193 178.193 177.138 1.055 RESID 30 (L): CA 54.771 54.771 55.233 -0.462 RESID 30 (L): CB 42.224 42.224 43.913 -1.690 RESID 30 (L): H 9.000 9.000 8.966 0.034 RESID 31 (D): N 120.478 120.478 125.061 -4.583 RESID 31 (D): HA 4.458 4.458 4.518 -0.060 RESID 31 (D): C 176.155 176.155 175.906 0.249 RESID 31 (D): CA 55.918 55.918 56.558 -0.640 RESID 31 (D): CB 39.593 39.593 40.743 -1.150 RESID 31 (D): H 8.698 8.698 8.693 0.005 RESID 32 (N): N 115.450 115.450 117.368 -1.918 RESID 32 (N): HA 4.588 4.588 4.767 -0.179 RESID 32 (N): C 175.335 175.335 174.254 1.081 RESID 32 (N): CA 53.152 53.152 52.969 0.183 RESID 32 (N): CB 37.367 37.367 37.937 -0.570 RESID 32 (N): H 7.680 7.680 7.816 -0.136 RESID 33 (E): N 111.790 111.790 115.886 -4.096 RESID 33 (E): HA 3.898 3.898 3.876 0.022 RESID 33 (E): C 175.733 175.733 174.354 1.379 RESID 33 (E): CA 58.144 58.144 57.785 0.359 RESID 33 (E): CB 28.242 28.242 27.283 0.959 RESID 33 (E): H 8.097 8.097 7.925 0.172 RESID 34 (H): N 119.193 119.193 117.815 1.378 RESID 34 (H): HA 4.201 4.201 4.898 -0.697 RESID 34 (H): C 173.789 173.789 173.841 -0.052 RESID 34 (H): CA 56.053 56.053 55.272 0.781 RESID 34 (H): CB 30.487 30.487 31.887 -1.400 RESID 34 (H): H 7.890 7.890 7.633 0.257 RESID 35 (E): HA 5.400 5.400 5.308 0.092 RESID 35 (E): C 175.944 175.944 175.836 0.108 RESID 35 (E): CA 55.109 55.109 55.451 -0.342 RESID 35 (E): CB 32.308 32.308 31.171 1.137 RESID 36 (I): N 119.077 119.077 119.790 -0.713 RESID 36 (I): HA 4.686 4.686 4.699 -0.014 RESID 36 (I): C 173.790 173.790 175.318 -1.528 RESID 36 (I): CA 59.156 59.156 59.590 -0.434 RESID 36 (I): CB 42.696 42.696 41.035 1.661 RESID 37 (I): N 122.787 122.787 124.533 -1.746 RESID 37 (I): HA 4.778 4.778 4.168 0.610 RESID 37 (I): C 177.057 177.057 175.727 1.330 RESID 37 (I): CA 59.723 59.723 61.917 -2.194 RESID 37 (I): CB 37.949 37.949 36.891 1.058 RESID 38 (C): N 122.357 122.357 126.445 -4.088 RESID 38 (C): HA 5.708 5.708 4.798 0.910 RESID 38 (C): C 174.258 174.258 173.712 0.546 RESID 38 (C): CA 56.930 56.930 57.528 -0.598 RESID 38 (C): CB 33.252 33.252 29.627 3.625 RESID 38 (C): H 9.512 9.512 8.979 0.533 RESID 39 (H): N 117.101 117.101 123.423 -6.322 RESID 39 (H): HA 5.526 5.526 5.381 0.145 RESID 39 (H): C 174.516 174.516 174.050 0.466 RESID 39 (H): CA 54.097 54.097 55.421 -1.324 RESID 39 (H): CB 31.701 31.701 33.767 -2.066 RESID 39 (H): H 7.597 7.597 8.416 -0.820 RESID 40 (V): N 117.923 117.923 123.880 -5.957 RESID 40 (V): HA 4.614 4.614 4.164 0.450 RESID 40 (V): C 175.804 175.804 175.317 0.487 RESID 40 (V): CA 61.382 61.382 63.053 -1.671 RESID 40 (V): CB 33.396 33.396 31.769 1.627 RESID 41 (S): N 119.242 119.242 121.753 -2.511 RESID 41 (S): HA 4.550 4.550 4.751 -0.201 RESID 41 (S): C 174.656 174.656 173.382 1.274 RESID 41 (S): CA 58.126 58.126 58.091 0.035 RESID 41 (S): CB 63.470 63.470 64.272 -0.802 RESID 41 (S): H 8.341 8.341 8.794 -0.453 RESID 42 (G): N 110.569 110.569 109.123 1.446 RESID 42 (G): C 173.829 173.829 173.939 -0.110 RESID 42 (G): CA 45.257 45.257 45.346 -0.089 RESID 42 (G): H 8.380 8.380 7.928 0.452 RESID 43 (K): HA 3.977 3.977 4.060 -0.083 RESID 43 (K): C 179.363 179.363 177.811 1.552 RESID 43 (K): CA 59.628 59.628 58.413 1.215 RESID 43 (K): CB 32.510 32.510 32.443 0.067 RESID 44 (V): N 120.404 120.404 119.923 0.481 RESID 44 (V): HA 3.661 3.661 3.618 0.043 RESID 44 (V): C 179.785 179.785 177.919 1.866 RESID 44 (V): CA 65.425 65.425 65.898 -0.473 RESID 44 (V): CB 31.500 31.500 31.203 0.297 RESID 45 (R): N 123.687 123.687 119.470 4.217 RESID 45 (R): HA 4.054 4.054 4.171 -0.117 RESID 45 (R): C 179.504 179.504 177.762 1.742 RESID 45 (R): CA 59.669 59.669 58.416 1.253 RESID 45 (R): CB 30.417 30.417 30.130 0.287 RESID 45 (R): H 8.608 8.608 7.873 0.735 RESID 46 (R): N 118.506 118.506 118.535 -0.029 RESID 46 (R): HA 4.148 4.148 4.236 -0.088 RESID 46 (R): C 177.396 177.396 178.295 -0.899 RESID 46 (R): CA 58.481 58.481 58.424 0.057 RESID 46 (R): CB 30.554 30.554 30.522 0.032 RESID 46 (R): H 8.474 8.474 7.508 0.966 RESID 47 (S): N 114.263 114.263 112.379 1.884 RESID 47 (S): HA 4.393 4.393 4.493 -0.100 RESID 47 (S): C 174.070 174.070 173.860 0.210 RESID 47 (S): CA 59.696 59.696 58.251 1.445 RESID 47 (S): CB 64.013 64.013 63.964 0.049 RESID 47 (S): H 7.645 7.645 7.812 -0.167 RESID 48 (K): N 115.405 115.405 119.003 -3.598 RESID 48 (K): HA 3.990 3.990 3.958 0.032 RESID 48 (K): C 175.804 175.804 175.519 0.285 RESID 48 (K): CA 57.537 57.537 57.258 0.279 RESID 48 (K): CB 29.947 29.947 29.593 0.354 RESID 48 (K): H 7.821 7.821 7.794 0.027 RESID 49 (I): N 117.265 117.265 119.031 -1.766 RESID 49 (I): HA 4.041 4.041 4.021 0.020 RESID 49 (I): C 175.125 175.125 176.146 -1.021 RESID 49 (I): CA 61.315 61.315 60.859 0.456 RESID 49 (I): CB 38.919 38.919 38.640 0.279 RESID 50 (R): N 126.687 126.687 127.027 -0.340 RESID 50 (R): HA 4.471 4.471 4.367 0.103 RESID 50 (R): C 175.007 175.007 175.401 -0.394 RESID 50 (R): CA 55.176 55.176 55.594 -0.418 RESID 50 (R): CB 31.026 31.026 30.679 0.347 RESID 50 (R): H 8.437 8.437 8.398 0.039 RESID 51 (I): N 127.722 127.722 126.077 1.645 RESID 51 (I): HA 4.276 4.276 4.053 0.223 RESID 51 (I): C 174.726 174.726 175.728 -1.002 RESID 51 (I): CA 60.235 60.235 60.553 -0.318 RESID 51 (I): CB 37.772 37.772 38.281 -0.509 RESID 52 (I): N 121.888 121.888 122.822 -0.934 RESID 52 (I): HA 4.781 4.781 4.516 0.265 RESID 52 (I): C 175.733 175.733 174.908 0.825 RESID 52 (I): CA 59.021 59.021 59.261 -0.240 RESID 52 (I): CB 42.089 42.089 40.941 1.148 RESID 53 (I): N 119.363 119.363 124.316 -4.953 RESID 53 (I): HA 3.338 3.338 3.901 -0.563 RESID 53 (I): C 177.021 177.021 176.808 0.213 RESID 53 (I): CA 64.274 64.274 62.284 1.990 RESID 53 (I): CB 37.256 37.256 37.883 -0.627 RESID 54 (G): N 116.136 116.136 115.605 0.531 RESID 54 (G): C 174.844 174.844 173.852 0.992 RESID 54 (G): CA 45.188 45.188 44.778 0.410 RESID 54 (G): H 8.853 8.853 8.403 0.450 RESID 55 (D): N 121.946 121.946 121.700 0.246 RESID 55 (D): HA 4.588 4.588 5.069 -0.481 RESID 55 (D): C 175.804 175.804 174.729 1.075 RESID 55 (D): CA 55.200 55.200 52.958 2.242 RESID 55 (D): CB 41.048 41.048 42.554 -1.506 RESID 55 (D): H 8.054 8.054 7.563 0.491 RESID 56 (R): N 120.974 120.974 117.987 2.987 RESID 56 (R): HA 5.200 5.200 4.958 0.242 RESID 56 (R): C 176.483 176.483 176.310 0.173 RESID 56 (R): CA 54.097 54.097 54.198 -0.101 RESID 56 (R): CB 30.689 30.689 31.547 -0.858 RESID 56 (R): H 8.766 8.766 8.184 0.582 RESID 57 (V): N 114.943 114.943 116.384 -1.441 RESID 57 (V): HA 4.965 4.965 4.515 0.450 RESID 57 (V): C 172.243 172.243 173.687 -1.444 RESID 57 (V): CA 58.077 58.077 59.684 -1.607 RESID 57 (V): CB 36.288 36.288 35.013 1.275 RESID 58 (L): N 122.410 122.410 124.495 -2.085 RESID 58 (L): HA 4.731 4.731 4.931 -0.200 RESID 58 (L): C 174.773 174.773 175.027 -0.254 RESID 58 (L): CA 53.085 53.085 53.800 -0.715 RESID 58 (L): CB 45.788 45.788 43.642 2.146 RESID 58 (L): H 8.382 8.382 8.438 -0.056 RESID 59 (V): N 127.937 127.937 127.326 0.611 RESID 59 (V): HA 4.744 4.744 5.145 -0.401 RESID 59 (V): C 174.141 174.141 173.687 0.454 RESID 59 (V): CA 60.279 60.279 59.065 1.214 RESID 59 (V): CB 34.399 34.399 34.666 -0.267 RESID 60 (E): N 124.832 124.832 128.332 -3.500 RESID 60 (E): HA 5.304 5.304 5.304 0.000 RESID 60 (E): C 176.155 176.155 175.637 0.518 RESID 60 (E): CA 54.164 54.164 54.055 0.109 RESID 60 (E): CB 33.803 33.803 30.539 3.264 RESID 60 (E): H 9.142 9.142 8.787 0.355 RESID 61 (M): N 124.187 124.187 122.908 1.279 RESID 61 (M): HA 4.899 4.899 4.948 -0.049 RESID 61 (M): C 173.953 173.953 174.516 -0.563 RESID 61 (M): CA 54.232 54.232 53.514 0.718 RESID 61 (M): CB 37.256 37.256 36.598 0.658 RESID 61 (M): H 8.984 8.984 9.375 -0.391 RESID 62 (S): N 116.623 116.623 117.195 -0.572 RESID 62 (S): HA 4.263 4.263 4.881 -0.618 RESID 62 (S): C 176.413 176.413 175.026 1.387 RESID 62 (S): CA 56.893 56.893 56.632 0.261 RESID 62 (S): CB 65.362 65.362 64.469 0.893 RESID 62 (S): H 9.167 9.167 8.147 1.020 RESID 63 (I): N 121.187 121.187 123.960 -2.773 RESID 63 (I): HA 3.989 3.989 3.811 0.178 RESID 63 (I): C 176.623 176.623 177.219 -0.596 RESID 63 (I): CA 63.878 63.878 61.367 2.511 RESID 63 (I): CB 38.244 38.244 37.041 1.203 RESID 64 (Y): N 120.214 120.214 118.656 1.558 RESID 64 (Y): HA 4.432 4.432 4.245 0.187 RESID 64 (Y): C 177.092 177.092 176.631 0.461 RESID 64 (Y): CA 59.156 59.156 60.096 -0.940 RESID 64 (Y): CB 38.109 38.109 38.328 -0.219 RESID 64 (Y): H 7.762 7.762 7.691 0.071 RESID 65 (D): N 121.338 121.338 115.310 6.028 RESID 65 (D): HA 4.495 4.495 4.704 -0.209 RESID 65 (D): C 177.349 177.349 178.082 -0.733 RESID 65 (D): CA 55.243 55.243 54.562 0.681 RESID 65 (D): CB 40.538 40.538 41.004 -0.466 RESID 65 (D): H 7.798 7.798 8.042 -0.244 RESID 66 (R): N 121.118 121.118 120.819 0.299 RESID 66 (R): HA 4.069 4.069 4.114 -0.045 RESID 66 (R): C 178.448 178.448 176.910 1.538 RESID 66 (R): CA 58.401 58.401 58.629 -0.228 RESID 66 (R): CB 30.184 30.184 29.310 0.874 RESID 66 (R): H 8.382 8.382 8.697 -0.315 RESID 67 (N): N 117.334 117.334 117.672 -0.338 RESID 67 (N): HA 4.601 4.601 4.991 -0.390 RESID 67 (N): C 175.288 175.288 175.595 -0.307 RESID 67 (N): CA 54.097 54.097 52.990 1.107 RESID 67 (N): CB 38.514 38.514 37.759 0.755 RESID 67 (N): H 8.194 8.194 8.337 -0.143 RESID 68 (A): N 122.187 122.187 123.212 -1.025 RESID 68 (A): HA 4.575 4.575 4.519 0.056 RESID 68 (A): C 176.272 176.272 178.023 -1.751 RESID 68 (A): CA 52.478 52.478 54.325 -1.847 RESID 68 (A): CB 19.086 19.086 19.226 -0.140 RESID 68 (A): H 7.658 7.658 7.564 0.094 RESID 69 (K): N 116.931 116.931 115.722 1.209 RESID 69 (K): HA 4.197 4.197 4.255 -0.058 RESID 69 (K): C 176.085 176.085 175.553 0.532 RESID 69 (K): CA 56.728 56.728 57.312 -0.584 RESID 69 (K): CB 31.566 31.566 33.065 -1.499 RESID 69 (K): H 8.255 8.255 8.332 -0.077 RESID 70 (K): N 119.854 119.854 117.550 2.304 RESID 70 (K): HA 5.526 5.526 4.865 0.661 RESID 70 (K): C 175.171 175.171 175.029 0.142 RESID 70 (K): CA 54.704 54.704 55.227 -0.523 RESID 70 (K): CB 36.850 36.850 35.564 1.286 RESID 70 (K): H 8.182 8.182 7.338 0.844 RESID 71 (G): N 103.604 103.604 108.636 -5.032 RESID 71 (G): C 171.541 171.541 173.531 -1.990 RESID 71 (G): CA 45.462 45.462 43.468 1.994 RESID 71 (G): H 7.780 7.780 8.266 -0.486 RESID 72 (R): N 119.187 119.187 120.306 -1.119 RESID 72 (R): HA 4.861 4.861 4.533 0.328 RESID 72 (R): C 175.570 175.570 175.472 0.098 RESID 72 (R): CA 53.624 53.624 55.569 -1.946 RESID 72 (R): CB 34.129 34.129 30.882 3.247 RESID 72 (R): H 8.007 8.007 8.640 -0.633 RESID 73 (I): N 125.721 125.721 125.326 0.395 RESID 73 (I): HA 4.263 4.263 4.651 -0.388 RESID 73 (I): C 175.312 175.312 175.130 0.182 RESID 73 (I): CA 62.259 62.259 60.869 1.390 RESID 73 (I): CB 39.423 39.423 38.655 0.768 RESID 74 (I): N 120.540 120.540 127.089 -6.549 RESID 74 (I): HA 4.596 4.596 4.224 0.372 RESID 74 (I): C 176.249 176.249 173.909 2.340 RESID 74 (I): CA 60.910 60.910 61.223 -0.313 RESID 74 (I): CB 39.863 39.863 40.634 -0.771 RESID 75 (R): N 118.582 118.582 117.349 1.233 RESID 75 (R): HA 4.289 4.289 4.540 -0.251 RESID 75 (R): C 173.883 173.883 173.634 0.249 RESID 75 (R): CA 56.390 56.390 55.544 0.846 RESID 75 (R): CB 34.669 34.669 32.097 2.571 RESID 75 (R): H 7.397 7.397 7.970 -0.573 RESID 76 (R): N 125.606 125.606 121.518 4.088 RESID 76 (R): HA 4.609 4.609 4.597 0.012 RESID 76 (R): C 175.312 175.312 173.577 1.735 RESID 76 (R): CA 55.810 55.810 54.897 0.913 RESID 76 (R): CB 31.094 31.094 34.802 -3.708 RESID 76 (R): H 9.094 9.094 8.790 0.304 RESID 77 (L): N 128.575 128.575 123.948 4.627 RESID 77 (L): HA 4.372 4.372 4.177 0.195 RESID 77 (L): C 176.225 176.225 176.241 -0.016 RESID 77 (L): CA 54.704 54.704 55.879 -1.175 RESID 77 (L): CB 42.292 42.292 43.033 -0.741 RESID 77 (L): H 8.742 8.742 8.467 0.275 RESID 78 (K): N 119.592 119.592 124.583 -4.991 RESID 78 (K): HA 4.302 4.302 4.149 0.153 RESID 78 (K): C 176.296 176.296 177.501 -1.205 RESID 78 (K): CA 56.390 56.390 57.344 -0.954 RESID 78 (K): CB 33.994 33.994 32.667 1.327 RESID 78 (K): H 8.090 8.090 8.213 -0.123 RESID 79 (G): N 110.854 110.854 106.645 4.209 RESID 79 (G): C 174.328 174.328 174.354 -0.026 RESID 79 (G): CA 44.990 44.990 44.684 0.306 RESID 79 (G): H 8.520 8.520 8.248 0.272 RESID 80 (T): N 114.187 114.187 113.999 0.188 RESID 80 (T): HA 4.237 4.237 4.545 -0.308 RESID 80 (T): C 175.054 175.054 173.877 1.177 RESID 80 (T): CA 62.242 62.242 61.914 0.328 RESID 80 (T): CB 69.826 69.826 69.912 -0.086 RESID 81 (S): N 117.958 117.958 118.960 -1.002 RESID 81 (S): HA 4.449 4.449 4.237 0.212 RESID 81 (S): C 174.703 174.703 173.469 1.234 RESID 81 (S): CA 58.481 58.481 59.030 -0.549 RESID 81 (S): CB 63.338 63.338 63.255 0.083 RESID 81 (S): H 8.474 8.474 8.445 0.029 RESID 82 (D): HA 4.280 4.280 4.754 -0.474 RESID 82 (D): C 177.115 177.115 177.167 -0.052 RESID 82 (D): CA 55.176 55.176 54.725 0.451 RESID 82 (D): CB 42.359 42.359 41.313 1.046 RESID 83 (R): N 121.531 121.531 116.537 4.994 RESID 83 (R): HA 4.346 4.346 3.897 0.449 RESID 83 (R): C 176.342 176.342 176.614 -0.272 RESID 83 (R): CA 56.053 56.053 58.815 -2.762 RESID 83 (R): CB 30.891 30.891 28.663 2.228 RESID 83 (R): H 8.259 8.259 8.541 -0.282 RESID 84 (T): N 116.462 116.462 113.410 3.052 RESID 84 (T): HA 4.333 4.333 4.541 -0.208 RESID 84 (T): C 174.445 174.445 174.262 0.183 RESID 84 (T): CA 62.254 62.254 62.764 -0.510 RESID 84 (T): CB 69.833 69.833 70.775 -0.942 RESID 85 (I): N 123.762 123.762 122.385 1.377 RESID 85 (I): HA 4.188 4.188 4.222 -0.034 RESID 85 (I): C 176.155 176.155 175.564 0.591 RESID 85 (I): CA 61.112 61.112 61.828 -0.716 RESID 85 (I): CB 38.919 38.919 36.030 2.889 RESID 86 (S): N 120.214 120.214 119.918 0.296 RESID 86 (S): HA 4.451 4.451 4.394 0.057 RESID 86 (S): C 174.586 174.586 173.438 1.148 RESID 86 (S): CA 58.212 58.212 59.012 -0.800 RESID 86 (S): CB 63.271 63.271 63.529 -0.258 RESID 86 (S): H 8.377 8.377 8.338 0.039 N HA C CA CB H RESID 3 (K): 3.615 -0.142 0.941 -0.013 2.698 0.188 RESID 4 (D): 0.752 -0.304 -1.349 -2.400 -0.956 0.461 RESID 5 (E): 2.355 0.192 0.038 -1.834 1.136 -0.210 RESID 6 (K): 6.162 -0.093 1.154 1.459 0.512 0.129 RESID 7 (S): 0.743 -0.393 0.199 0.811 0.958 0.608 RESID 8 (K): -1.953 -0.113 -0.026 -0.718 -0.891 -0.167 RESID 9 (T): -4.459 -0.129 -0.125 -0.018 1.309 ----- RESID 10 (L): 2.301 0.114 1.823 -0.239 0.064 0.071 RESID 11 (F): -0.284 -0.033 -0.387 -0.601 -0.893 -0.291 RESID 12 (E): -7.048 0.285 1.335 -0.076 -0.398 0.170 RESID 13 (V): 1.241 0.064 -1.206 0.262 0.981 ----- RESID 14 (E): 3.645 -0.133 -0.219 0.010 0.542 0.037 RESID 15 (G): 0.323 ----- -1.458 0.487 ----- 0.535 RESID 16 (A): -1.435 0.407 0.451 -0.639 -0.168 0.169 RESID 17 (V): -2.722 0.395 2.514 1.184 -1.035 ----- RESID 18 (T): -3.758 0.168 1.322 -1.713 -0.090 ----- RESID 19 (A): -1.609 -0.312 -0.228 1.447 0.959 0.082 RESID 20 (L): 5.704 -0.956 0.895 1.723 -4.624 0.400 RESID 21 (L): 2.785 -0.264 -0.568 1.355 -3.258 -0.993 RESID 22 (P): ----- 0.105 -0.379 -2.093 0.928 ----- RESID 23 (A): 1.200 -0.068 -0.661 1.868 -0.430 1.003 RESID 24 (A): -3.760 0.084 -0.686 -0.380 -0.627 0.422 RESID 25 (E): -3.401 -0.244 0.984 0.995 -0.054 -1.059 RESID 26 (F): -5.319 -0.062 0.152 0.262 -0.255 -0.320 RESID 27 (R): 4.636 -0.211 0.425 0.929 -0.840 -0.028 RESID 28 (V): 7.963 -0.291 -0.362 1.214 0.053 ----- RESID 29 (K): 6.588 -0.738 1.194 1.738 -0.322 1.220 RESID 30 (L): 3.617 0.219 1.055 -0.462 -1.690 0.034 RESID 31 (D): -4.583 -0.060 0.249 -0.640 -1.150 0.005 RESID 32 (N): -1.918 -0.179 1.081 0.183 -0.570 -0.136 RESID 33 (E): -4.096 0.022 1.379 0.359 0.959 0.172 RESID 34 (H): 1.378 -0.697 -0.052 0.781 -1.400 0.257 RESID 35 (E): ----- 0.092 0.108 -0.342 1.137 ----- RESID 36 (I): -0.713 -0.014 -1.528 -0.434 1.661 ----- RESID 37 (I): -1.746 0.610 1.330 -2.194 1.058 ----- RESID 38 (C): -4.088 0.910 0.546 -0.598 3.625 0.533 RESID 39 (H): -6.322 0.145 0.466 -1.324 -2.066 -0.820 RESID 40 (V): -5.957 0.450 0.487 -1.671 1.627 ----- RESID 41 (S): -2.511 -0.201 1.274 0.035 -0.802 -0.453 RESID 42 (G): 1.446 ----- -0.110 -0.089 ----- 0.452 RESID 43 (K): ----- -0.083 1.552 1.215 0.067 ----- RESID 44 (V): 0.481 0.043 1.866 -0.473 0.297 ----- RESID 45 (R): 4.217 -0.117 1.742 1.253 0.287 0.735 RESID 46 (R): -0.029 -0.088 -0.899 0.057 0.032 0.966 RESID 47 (S): 1.884 -0.100 0.210 1.445 0.049 -0.167 RESID 48 (K): -3.598 0.032 0.285 0.279 0.354 0.027 RESID 49 (I): -1.766 0.020 -1.021 0.456 0.279 ----- RESID 50 (R): -0.340 0.103 -0.394 -0.418 0.347 0.039 RESID 51 (I): 1.645 0.223 -1.002 -0.318 -0.509 ----- RESID 52 (I): -0.934 0.265 0.825 -0.240 1.148 ----- RESID 53 (I): -4.953 -0.563 0.213 1.990 -0.627 ----- RESID 54 (G): 0.531 ----- 0.992 0.410 ----- 0.450 RESID 55 (D): 0.246 -0.481 1.075 2.242 -1.506 0.491 RESID 56 (R): 2.987 0.242 0.173 -0.101 -0.858 0.582 RESID 57 (V): -1.441 0.450 -1.444 -1.607 1.275 ----- RESID 58 (L): -2.085 -0.200 -0.254 -0.715 2.146 -0.056 RESID 59 (V): 0.611 -0.401 0.454 1.214 -0.267 ----- RESID 60 (E): -3.500 0.000 0.518 0.109 3.264 0.355 RESID 61 (M): 1.279 -0.049 -0.563 0.718 0.658 -0.391 RESID 62 (S): -0.572 -0.618 1.387 0.261 0.893 1.020 RESID 63 (I): -2.773 0.178 -0.596 2.511 1.203 ----- RESID 64 (Y): 1.558 0.187 0.461 -0.940 -0.219 0.071 RESID 65 (D): 6.028 -0.209 -0.733 0.681 -0.466 -0.244 RESID 66 (R): 0.299 -0.045 1.538 -0.228 0.874 -0.315 RESID 67 (N): -0.338 -0.390 -0.307 1.107 0.755 -0.143 RESID 68 (A): -1.025 0.056 -1.751 -1.847 -0.140 0.094 RESID 69 (K): 1.209 -0.058 0.532 -0.584 -1.499 -0.077 RESID 70 (K): 2.304 0.661 0.142 -0.523 1.286 0.844 RESID 71 (G): -5.032 ----- -1.990 1.994 ----- -0.486 RESID 72 (R): -1.119 0.328 0.098 -1.946 3.247 -0.633 RESID 73 (I): 0.395 -0.388 0.182 1.390 0.768 ----- RESID 74 (I): -6.549 0.372 2.340 -0.313 -0.771 ----- RESID 75 (R): 1.233 -0.251 0.249 0.846 2.571 -0.573 RESID 76 (R): 4.088 0.012 1.735 0.913 -3.708 0.304 RESID 77 (L): 4.627 0.195 -0.016 -1.175 -0.741 0.275 RESID 78 (K): -4.991 0.153 -1.205 -0.954 1.327 -0.123 RESID 79 (G): 4.209 ----- -0.026 0.306 ----- 0.272 RESID 80 (T): 0.188 -0.308 1.177 0.328 -0.086 ----- RESID 81 (S): -1.002 0.212 1.234 -0.549 0.083 0.029 RESID 82 (D): ----- -0.474 -0.052 0.451 1.046 ----- RESID 83 (R): 4.994 0.449 -0.272 -2.762 2.228 -0.282 RESID 84 (T): 3.052 -0.208 0.183 -0.510 -0.942 ----- RESID 85 (I): 1.377 -0.034 0.591 -0.716 2.889 ----- RESID 86 (S): 0.296 0.057 1.148 -0.800 -0.258 0.039 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 81 Average Difference: 0.007 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 90 Average Difference: 0.024 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 85 Average Difference: -0.256 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 85 Average Difference: -0.008 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 80 Average Difference: -0.196 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 59 Average Difference: -0.095 +/- 0.473 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 117.292 4.895 RESID 2 (V): HA 4.091 4.091 4.379 -0.288 RESID 2 (V): C 175.921 175.921 174.990 0.931 RESID 2 (V): CA 62.057 62.057 63.334 -1.276 RESID 2 (V): CB 32.848 32.848 32.539 0.309 RESID 3 (K): N 125.437 125.437 121.640 3.797 RESID 3 (K): HA 4.289 4.289 4.439 -0.150 RESID 3 (K): C 176.155 176.155 175.330 0.825 RESID 3 (K): CA 56.323 56.323 56.320 0.003 RESID 3 (K): CB 33.320 33.320 31.690 1.630 RESID 3 (K): H 8.396 8.396 8.086 0.310 RESID 4 (D): N 121.937 121.937 123.077 -1.140 RESID 4 (D): HA 4.289 4.289 4.719 -0.430 RESID 4 (D): C 176.319 176.319 177.166 -0.847 RESID 4 (D): CA 54.029 54.029 55.690 -1.661 RESID 4 (D): CB 41.280 41.280 41.745 -0.465 RESID 4 (D): H 8.325 8.325 8.228 0.097 RESID 5 (E): N 122.369 122.369 120.467 1.902 RESID 5 (E): HA 4.250 4.250 4.237 0.013 RESID 5 (E): C 177.045 177.045 177.543 -0.498 RESID 5 (E): CA 56.930 56.930 58.343 -1.413 RESID 5 (E): CB 30.554 30.554 29.653 0.901 RESID 5 (E): H 8.464 8.464 8.851 -0.387 RESID 6 (K): N 121.437 121.437 119.018 2.419 RESID 6 (K): HA 4.282 4.282 4.548 -0.266 RESID 6 (K): C 177.185 177.185 176.453 0.732 RESID 6 (K): CA 56.930 56.930 55.513 1.417 RESID 6 (K): CB 32.713 32.713 31.058 1.655 RESID 6 (K): H 8.390 8.390 8.414 -0.024 RESID 7 (S): N 115.822 115.822 114.915 0.907 RESID 7 (S): HA 4.396 4.396 4.238 0.158 RESID 7 (S): C 174.609 174.609 174.774 -0.165 RESID 7 (S): CA 58.684 58.684 59.547 -0.863 RESID 7 (S): CB 63.608 63.608 63.575 0.033 RESID 7 (S): H 8.205 8.205 8.189 0.016 RESID 8 (K): N 122.643 122.643 119.295 3.348 RESID 8 (K): HA 4.407 4.407 4.140 0.267 RESID 8 (K): C 176.694 176.694 175.658 1.036 RESID 8 (K): CA 56.390 56.390 56.933 -0.543 RESID 8 (K): CB 33.185 33.185 31.916 1.269 RESID 8 (K): H 8.201 8.201 8.371 -0.170 RESID 9 (T): N 113.900 113.900 116.627 -2.727 RESID 9 (T): HA 4.341 4.341 4.489 -0.148 RESID 9 (T): C 173.438 173.438 174.580 -1.142 RESID 9 (T): CA 62.529 62.529 62.797 -0.268 RESID 9 (T): CB 69.342 69.342 69.505 -0.163 RESID 10 (L): N 124.082 124.082 124.228 -0.146 RESID 10 (L): HA 4.858 4.858 4.932 -0.074 RESID 10 (L): C 175.804 175.804 175.620 0.184 RESID 10 (L): CA 53.759 53.759 54.023 -0.264 RESID 10 (L): CB 44.653 44.653 44.847 -0.194 RESID 10 (L): H 7.786 7.786 8.411 -0.625 RESID 11 (F): N 120.942 120.942 123.497 -2.555 RESID 11 (F): HA 4.862 4.862 4.757 0.105 RESID 11 (F): C 173.578 173.578 174.358 -0.780 RESID 11 (F): CA 56.120 56.120 57.017 -0.897 RESID 11 (F): CB 41.212 41.212 41.754 -0.542 RESID 11 (F): H 8.889 8.889 9.255 -0.366 RESID 12 (E): N 119.958 119.958 127.304 -7.346 RESID 12 (E): HA 5.539 5.539 5.058 0.481 RESID 12 (E): C 176.295 176.295 175.069 1.226 RESID 12 (E): CA 54.501 54.501 55.088 -0.587 RESID 12 (E): CB 31.768 31.768 31.022 0.746 RESID 12 (E): H 8.285 8.285 8.231 0.054 RESID 13 (V): N 120.742 120.742 124.700 -3.958 RESID 13 (V): HA 4.570 4.570 4.461 0.109 RESID 13 (V): C 173.415 173.415 174.125 -0.710 RESID 13 (V): CA 59.696 59.696 59.816 -0.120 RESID 13 (V): CB 36.018 36.018 35.935 0.083 RESID 14 (E): N 122.848 122.848 122.720 0.128 RESID 14 (E): HA 5.226 5.226 5.206 0.020 RESID 14 (E): C 176.295 176.295 175.753 0.542 RESID 14 (E): CA 55.243 55.243 55.656 -0.413 RESID 14 (E): CB 32.173 32.173 31.427 0.746 RESID 14 (E): H 8.492 8.492 8.571 -0.079 RESID 15 (G): N 105.005 105.005 108.460 -3.455 RESID 15 (G): C 170.393 170.393 172.043 -1.650 RESID 15 (G): CA 46.002 46.002 44.787 1.215 RESID 15 (G): H 8.454 8.454 8.878 -0.424 RESID 16 (A): N 120.909 120.909 120.914 -0.005 RESID 16 (A): HA 5.526 5.526 4.989 0.537 RESID 16 (A): C 176.834 176.834 175.309 1.525 RESID 16 (A): CA 49.644 49.644 50.394 -0.750 RESID 16 (A): CB 22.054 22.054 22.663 -0.609 RESID 16 (A): H 8.206 8.206 8.627 -0.421 RESID 17 (V): N 122.567 122.567 123.589 -1.022 RESID 17 (V): HA 4.380 4.380 4.060 0.320 RESID 17 (V): C 178.099 178.099 175.728 2.371 RESID 17 (V): CA 63.608 63.608 62.424 1.184 RESID 17 (V): CB 32.105 32.105 33.489 -1.384 RESID 18 (T): N 120.937 120.937 125.462 -4.525 RESID 18 (T): HA 4.601 4.601 4.491 0.110 RESID 18 (T): C 175.312 175.312 173.804 1.508 RESID 18 (T): CA 61.517 61.517 64.432 -2.915 RESID 18 (T): CB 69.814 69.814 69.746 0.068 RESID 19 (A): N 121.258 121.258 121.736 -0.478 RESID 19 (A): HA 4.458 4.458 4.648 -0.190 RESID 19 (A): C 174.703 174.703 174.637 0.066 RESID 19 (A): CA 53.017 53.017 51.941 1.076 RESID 19 (A): CB 22.054 22.054 20.676 1.378 RESID 19 (A): H 7.716 7.716 7.661 0.055 RESID 20 (L): N 123.420 123.420 117.587 5.833 RESID 20 (L): HA 4.393 4.393 5.379 -0.986 RESID 20 (L): C 175.499 175.499 174.893 0.606 RESID 20 (L): CA 54.839 54.839 53.036 1.803 RESID 20 (L): CB 41.212 41.212 45.388 -4.176 RESID 20 (L): H 8.711 8.711 8.242 0.470 RESID 21 (L): N 124.718 124.718 121.774 2.944 RESID 21 (L): HA 4.714 4.714 4.894 -0.180 RESID 21 (L): C 174.328 174.328 176.066 -1.738 RESID 21 (L): CA 52.680 52.680 51.860 0.820 RESID 21 (L): CB 41.684 41.684 42.897 -1.213 RESID 21 (L): H 7.773 7.773 8.777 -1.004 RESID 22 (P): HA 4.380 4.380 4.200 0.180 RESID 22 (P): C 175.616 175.616 176.438 -0.822 RESID 22 (P): CA 62.529 62.529 64.738 -2.209 RESID 22 (P): CB 32.240 32.240 31.383 0.857 RESID 23 (A): N 120.693 120.693 119.650 1.043 RESID 23 (A): HA 4.302 4.302 4.317 -0.016 RESID 23 (A): C 176.178 176.178 176.795 -0.617 RESID 23 (A): CA 52.882 52.882 51.264 1.618 RESID 23 (A): CB 17.336 17.336 18.476 -1.140 RESID 23 (A): H 8.675 8.675 7.594 1.081 RESID 24 (A): N 115.540 115.540 118.432 -2.892 RESID 24 (A): HA 3.820 3.820 3.664 0.156 RESID 24 (A): C 175.546 175.546 175.705 -0.159 RESID 24 (A): CA 52.613 52.613 52.718 -0.105 RESID 24 (A): CB 16.590 16.590 17.191 -0.601 RESID 24 (A): H 8.381 8.381 7.672 0.709 RESID 25 (E): N 114.082 114.082 117.834 -3.752 RESID 25 (E): HA 5.148 5.148 4.693 0.455 RESID 25 (E): C 175.757 175.757 174.933 0.824 RESID 25 (E): CA 54.911 54.911 55.262 -0.351 RESID 25 (E): CB 32.645 32.645 31.108 1.537 RESID 25 (E): H 6.378 6.378 7.339 -0.961 RESID 26 (F): N 117.365 117.365 123.519 -6.154 RESID 26 (F): HA 4.979 4.979 5.229 -0.250 RESID 26 (F): C 174.960 174.960 175.276 -0.316 RESID 26 (F): CA 56.862 56.862 56.757 0.105 RESID 26 (F): CB 43.371 43.371 43.439 -0.068 RESID 26 (F): H 8.950 8.950 9.525 -0.575 RESID 27 (R): N 125.082 125.082 120.256 4.826 RESID 27 (R): HA 4.992 4.992 5.164 -0.172 RESID 27 (R): C 175.148 175.148 174.598 0.550 RESID 27 (R): CA 56.323 56.323 55.426 0.897 RESID 27 (R): CB 32.240 32.240 33.301 -1.062 RESID 27 (R): H 8.799 8.799 9.160 -0.361 RESID 28 (V): N 127.456 127.456 119.474 7.982 RESID 28 (V): HA 4.757 4.757 5.110 -0.353 RESID 28 (V): C 173.602 173.602 173.753 -0.151 RESID 28 (V): CA 60.303 60.303 59.416 0.887 RESID 28 (V): CB 35.681 35.681 36.169 -0.488 RESID 29 (K): N 128.096 128.096 120.970 7.126 RESID 29 (K): HA 4.354 4.354 4.866 -0.512 RESID 29 (K): C 176.740 176.740 175.010 1.730 RESID 29 (K): CA 55.041 55.041 53.699 1.342 RESID 29 (K): CB 34.062 34.062 34.533 -0.471 RESID 29 (K): H 9.268 9.268 8.869 0.399 RESID 30 (L): N 129.600 129.600 124.298 5.302 RESID 30 (L): HA 4.653 4.653 4.296 0.357 RESID 30 (L): C 178.193 178.193 177.310 0.883 RESID 30 (L): CA 54.771 54.771 55.437 -0.666 RESID 30 (L): CB 42.224 42.224 43.421 -1.197 RESID 30 (L): H 9.000 9.000 8.862 0.138 RESID 31 (D): N 120.478 120.478 124.351 -3.873 RESID 31 (D): HA 4.458 4.458 4.441 0.017 RESID 31 (D): C 176.155 176.155 176.039 0.116 RESID 31 (D): CA 55.918 55.918 56.269 -0.351 RESID 31 (D): CB 39.593 39.593 40.959 -1.366 RESID 31 (D): H 8.698 8.698 9.102 -0.404 RESID 32 (N): N 115.450 115.450 117.055 -1.605 RESID 32 (N): HA 4.588 4.588 4.769 -0.181 RESID 32 (N): C 175.335 175.335 174.341 0.994 RESID 32 (N): CA 53.152 53.152 53.153 -0.001 RESID 32 (N): CB 37.367 37.367 37.417 -0.050 RESID 32 (N): H 7.680 7.680 8.143 -0.463 RESID 33 (E): N 111.790 111.790 114.316 -2.526 RESID 33 (E): HA 3.898 3.898 3.936 -0.038 RESID 33 (E): C 175.733 175.733 174.564 1.169 RESID 33 (E): CA 58.144 58.144 57.959 0.185 RESID 33 (E): CB 28.242 28.242 27.425 0.817 RESID 33 (E): H 8.097 8.097 7.935 0.162 RESID 34 (H): N 119.193 119.193 118.786 0.407 RESID 34 (H): HA 4.201 4.201 4.843 -0.642 RESID 34 (H): C 173.789 173.789 173.699 0.090 RESID 34 (H): CA 56.053 56.053 54.703 1.350 RESID 34 (H): CB 30.487 30.487 31.763 -1.276 RESID 34 (H): H 7.890 7.890 7.593 0.297 RESID 35 (E): HA 5.400 5.400 4.637 0.763 RESID 35 (E): C 175.944 175.944 175.644 0.300 RESID 35 (E): CA 55.109 55.109 55.855 -0.746 RESID 35 (E): CB 32.308 32.308 31.004 1.304 RESID 36 (I): N 119.077 119.077 116.851 2.226 RESID 36 (I): HA 4.686 4.686 4.506 0.180 RESID 36 (I): C 173.790 173.790 174.301 -0.511 RESID 36 (I): CA 59.156 59.156 59.626 -0.470 RESID 36 (I): CB 42.696 42.696 41.333 1.363 RESID 37 (I): N 122.787 122.787 122.382 0.405 RESID 37 (I): HA 4.778 4.778 4.623 0.155 RESID 37 (I): C 177.057 177.057 175.863 1.194 RESID 37 (I): CA 59.723 59.723 61.144 -1.421 RESID 37 (I): CB 37.949 37.949 38.282 -0.333 RESID 38 (C): N 122.357 122.357 124.467 -2.110 RESID 38 (C): HA 5.708 5.708 5.346 0.362 RESID 38 (C): C 174.258 174.258 173.238 1.020 RESID 38 (C): CA 56.930 56.930 56.912 0.018 RESID 38 (C): CB 33.252 33.252 31.579 1.673 RESID 38 (C): H 9.512 9.512 9.304 0.208 RESID 39 (H): N 117.101 117.101 115.390 1.711 RESID 39 (H): HA 5.526 5.526 5.399 0.127 RESID 39 (H): C 174.516 174.516 173.852 0.664 RESID 39 (H): CA 54.097 54.097 54.934 -0.837 RESID 39 (H): CB 31.701 31.701 31.808 -0.107 RESID 39 (H): H 7.597 7.597 9.180 -1.583 RESID 40 (V): N 117.923 117.923 115.955 1.968 RESID 40 (V): HA 4.614 4.614 4.370 0.244 RESID 40 (V): C 175.804 175.804 175.564 0.240 RESID 40 (V): CA 61.382 61.382 62.396 -1.014 RESID 40 (V): CB 33.396 33.396 32.386 1.010 RESID 41 (S): N 119.242 119.242 120.320 -1.078 RESID 41 (S): HA 4.550 4.550 4.932 -0.382 RESID 41 (S): C 174.656 174.656 176.157 -1.501 RESID 41 (S): CA 58.126 58.126 56.161 1.964 RESID 41 (S): CB 63.470 63.470 65.038 -1.568 RESID 41 (S): H 8.341 8.341 8.319 0.022 RESID 42 (G): N 110.569 110.569 109.302 1.267 RESID 42 (G): C 173.829 173.829 175.890 -2.061 RESID 42 (G): CA 45.257 45.257 47.271 -2.014 RESID 42 (G): H 8.380 8.380 8.734 -0.354 RESID 43 (K): HA 3.977 3.977 4.037 -0.060 RESID 43 (K): C 179.363 179.363 178.711 0.652 RESID 43 (K): CA 59.628 59.628 59.192 0.436 RESID 43 (K): CB 32.510 32.510 32.162 0.348 RESID 44 (V): N 120.404 120.404 118.656 1.748 RESID 44 (V): HA 3.661 3.661 3.671 -0.010 RESID 44 (V): C 179.785 179.785 178.465 1.320 RESID 44 (V): CA 65.425 65.425 65.776 -0.351 RESID 44 (V): CB 31.500 31.500 30.865 0.635 RESID 45 (R): N 123.687 123.687 119.345 4.342 RESID 45 (R): HA 4.054 4.054 4.071 -0.017 RESID 45 (R): C 179.504 179.504 178.586 0.918 RESID 45 (R): CA 59.669 59.669 58.880 0.789 RESID 45 (R): CB 30.417 30.417 30.355 0.062 RESID 45 (R): H 8.608 8.608 7.974 0.634 RESID 46 (R): N 118.506 118.506 115.860 2.646 RESID 46 (R): HA 4.148 4.148 4.345 -0.197 RESID 46 (R): C 177.396 177.396 177.397 -0.001 RESID 46 (R): CA 58.481 58.481 57.590 0.891 RESID 46 (R): CB 30.554 30.554 29.583 0.971 RESID 46 (R): H 8.474 8.474 7.621 0.853 RESID 47 (S): N 114.263 114.263 114.761 -0.498 RESID 47 (S): HA 4.393 4.393 4.522 -0.129 RESID 47 (S): C 174.070 174.070 174.095 -0.025 RESID 47 (S): CA 59.696 59.696 58.522 1.174 RESID 47 (S): CB 64.013 64.013 64.079 -0.066 RESID 47 (S): H 7.645 7.645 7.825 -0.180 RESID 48 (K): N 115.405 115.405 120.133 -4.728 RESID 48 (K): HA 3.990 3.990 3.947 0.043 RESID 48 (K): C 175.804 175.804 175.266 0.538 RESID 48 (K): CA 57.537 57.537 57.014 0.523 RESID 48 (K): CB 29.947 29.947 30.009 -0.062 RESID 48 (K): H 7.821 7.821 7.442 0.379 RESID 49 (I): N 117.265 117.265 120.911 -3.646 RESID 49 (I): HA 4.041 4.041 4.284 -0.243 RESID 49 (I): C 175.125 175.125 176.037 -0.912 RESID 49 (I): CA 61.315 61.315 58.716 2.599 RESID 49 (I): CB 38.919 38.919 37.524 1.395 RESID 50 (R): N 126.687 126.687 128.644 -1.957 RESID 50 (R): HA 4.471 4.471 4.403 0.068 RESID 50 (R): C 175.007 175.007 175.604 -0.597 RESID 50 (R): CA 55.176 55.176 55.920 -0.744 RESID 50 (R): CB 31.026 31.026 30.071 0.955 RESID 50 (R): H 8.437 8.437 8.534 -0.097 RESID 51 (I): N 127.722 127.722 126.530 1.192 RESID 51 (I): HA 4.276 4.276 4.064 0.212 RESID 51 (I): C 174.726 174.726 175.824 -1.098 RESID 51 (I): CA 60.235 60.235 61.214 -0.979 RESID 51 (I): CB 37.772 37.772 38.272 -0.499 RESID 52 (I): N 121.888 121.888 122.842 -0.954 RESID 52 (I): HA 4.781 4.781 4.514 0.267 RESID 52 (I): C 175.733 175.733 174.714 1.019 RESID 52 (I): CA 59.021 59.021 59.223 -0.202 RESID 52 (I): CB 42.089 42.089 40.724 1.365 RESID 53 (I): N 119.363 119.363 122.407 -3.044 RESID 53 (I): HA 3.338 3.338 3.995 -0.657 RESID 53 (I): C 177.021 177.021 176.954 0.067 RESID 53 (I): CA 64.274 64.274 62.058 2.216 RESID 53 (I): CB 37.256 37.256 38.128 -0.872 RESID 54 (G): N 116.136 116.136 116.071 0.065 RESID 54 (G): C 174.844 174.844 173.472 1.372 RESID 54 (G): CA 45.188 45.188 44.983 0.205 RESID 54 (G): H 8.853 8.853 9.146 -0.293 RESID 55 (D): N 121.946 121.946 117.956 3.990 RESID 55 (D): HA 4.588 4.588 4.822 -0.234 RESID 55 (D): C 175.804 175.804 174.787 1.017 RESID 55 (D): CA 55.200 55.200 52.122 3.078 RESID 55 (D): CB 41.048 41.048 43.217 -2.169 RESID 55 (D): H 8.054 8.054 7.965 0.089 RESID 56 (R): N 120.974 120.974 119.865 1.109 RESID 56 (R): HA 5.200 5.200 4.742 0.458 RESID 56 (R): C 176.483 176.483 176.104 0.379 RESID 56 (R): CA 54.097 54.097 55.627 -1.530 RESID 56 (R): CB 30.689 30.689 30.550 0.139 RESID 56 (R): H 8.766 8.766 8.426 0.340 RESID 57 (V): N 114.943 114.943 114.012 0.931 RESID 57 (V): HA 4.965 4.965 4.501 0.464 RESID 57 (V): C 172.243 172.243 173.086 -0.843 RESID 57 (V): CA 58.077 58.077 60.035 -1.958 RESID 57 (V): CB 36.288 36.288 35.319 0.969 RESID 58 (L): N 122.410 122.410 124.988 -2.578 RESID 58 (L): HA 4.731 4.731 5.037 -0.306 RESID 58 (L): C 174.773 174.773 174.722 0.051 RESID 58 (L): CA 53.085 53.085 53.524 -0.439 RESID 58 (L): CB 45.788 45.788 44.299 1.489 RESID 58 (L): H 8.382 8.382 7.973 0.409 RESID 59 (V): N 127.937 127.937 126.959 0.978 RESID 59 (V): HA 4.744 4.744 4.894 -0.150 RESID 59 (V): C 174.141 174.141 173.349 0.792 RESID 59 (V): CA 60.279 60.279 59.660 0.619 RESID 59 (V): CB 34.399 34.399 35.453 -1.054 RESID 60 (E): N 124.832 124.832 130.627 -5.795 RESID 60 (E): HA 5.304 5.304 5.190 0.114 RESID 60 (E): C 176.155 176.155 174.822 1.333 RESID 60 (E): CA 54.164 54.164 54.653 -0.489 RESID 60 (E): CB 33.803 33.803 31.573 2.230 RESID 60 (E): H 9.142 9.142 8.912 0.230 RESID 61 (M): N 124.187 124.187 124.609 -0.422 RESID 61 (M): HA 4.899 4.899 5.078 -0.179 RESID 61 (M): C 173.953 173.953 173.773 0.180 RESID 61 (M): CA 54.232 54.232 53.479 0.753 RESID 61 (M): CB 37.256 37.256 37.027 0.229 RESID 61 (M): H 8.984 8.984 9.208 -0.224 RESID 62 (S): N 116.623 116.623 117.522 -0.899 RESID 62 (S): HA 4.263 4.263 4.727 -0.464 RESID 62 (S): C 176.413 176.413 174.993 1.420 RESID 62 (S): CA 56.893 56.893 58.309 -1.416 RESID 62 (S): CB 65.362 65.362 64.335 1.027 RESID 62 (S): H 9.167 9.167 8.687 0.480 RESID 63 (I): N 121.187 121.187 121.724 -0.537 RESID 63 (I): HA 3.989 3.989 3.927 0.062 RESID 63 (I): C 176.623 176.623 176.514 0.109 RESID 63 (I): CA 63.878 63.878 61.767 2.111 RESID 63 (I): CB 38.244 38.244 36.967 1.277 RESID 64 (Y): N 120.214 120.214 119.649 0.565 RESID 64 (Y): HA 4.432 4.432 4.293 0.139 RESID 64 (Y): C 177.092 177.092 176.078 1.014 RESID 64 (Y): CA 59.156 59.156 59.742 -0.586 RESID 64 (Y): CB 38.109 38.109 38.740 -0.631 RESID 64 (Y): H 7.762 7.762 7.887 -0.125 RESID 65 (D): N 121.338 121.338 114.959 6.379 RESID 65 (D): HA 4.495 4.495 4.743 -0.248 RESID 65 (D): C 177.349 177.349 178.157 -0.808 RESID 65 (D): CA 55.243 55.243 55.008 0.235 RESID 65 (D): CB 40.538 40.538 41.085 -0.547 RESID 65 (D): H 7.798 7.798 8.163 -0.365 RESID 66 (R): N 121.118 121.118 121.062 0.056 RESID 66 (R): HA 4.069 4.069 4.157 -0.088 RESID 66 (R): C 178.448 178.448 176.847 1.601 RESID 66 (R): CA 58.401 58.401 58.723 -0.322 RESID 66 (R): CB 30.184 30.184 29.539 0.645 RESID 66 (R): H 8.382 8.382 8.695 -0.313 RESID 67 (N): N 117.334 117.334 115.963 1.371 RESID 67 (N): HA 4.601 4.601 5.171 -0.570 RESID 67 (N): C 175.288 175.288 174.530 0.758 RESID 67 (N): CA 54.097 54.097 52.922 1.175 RESID 67 (N): CB 38.514 38.514 37.968 0.546 RESID 67 (N): H 8.194 8.194 8.184 0.010 RESID 68 (A): N 122.187 122.187 120.768 1.419 RESID 68 (A): HA 4.575 4.575 4.295 0.280 RESID 68 (A): C 176.272 176.272 178.713 -2.441 RESID 68 (A): CA 52.478 52.478 54.031 -1.553 RESID 68 (A): CB 19.086 19.086 19.613 -0.527 RESID 68 (A): H 7.658 7.658 8.009 -0.351 RESID 69 (K): N 116.931 116.931 116.476 0.455 RESID 69 (K): HA 4.197 4.197 4.422 -0.225 RESID 69 (K): C 176.085 176.085 175.679 0.406 RESID 69 (K): CA 56.728 56.728 57.064 -0.336 RESID 69 (K): CB 31.566 31.566 33.519 -1.953 RESID 69 (K): H 8.255 8.255 8.132 0.123 RESID 70 (K): N 119.854 119.854 119.148 0.706 RESID 70 (K): HA 5.526 5.526 5.344 0.182 RESID 70 (K): C 175.171 175.171 175.800 -0.629 RESID 70 (K): CA 54.704 54.704 54.960 -0.256 RESID 70 (K): CB 36.850 36.850 35.456 1.394 RESID 70 (K): H 8.182 8.182 7.681 0.501 RESID 71 (G): N 103.604 103.604 109.553 -5.949 RESID 71 (G): C 171.541 171.541 172.447 -0.906 RESID 71 (G): CA 45.462 45.462 43.140 2.322 RESID 71 (G): H 7.780 7.780 8.072 -0.292 RESID 72 (R): N 119.187 119.187 119.626 -0.439 RESID 72 (R): HA 4.861 4.861 5.391 -0.530 RESID 72 (R): C 175.570 175.570 175.201 0.369 RESID 72 (R): CA 53.624 53.624 54.425 -0.801 RESID 72 (R): CB 34.129 34.129 31.834 2.295 RESID 72 (R): H 8.007 8.007 8.328 -0.321 RESID 73 (I): N 125.721 125.721 124.701 1.020 RESID 73 (I): HA 4.263 4.263 4.659 -0.396 RESID 73 (I): C 175.312 175.312 173.804 1.508 RESID 73 (I): CA 62.259 62.259 59.694 2.566 RESID 73 (I): CB 39.423 39.423 40.693 -1.270 RESID 74 (I): N 120.540 120.540 127.419 -6.879 RESID 74 (I): HA 4.596 4.596 4.277 0.319 RESID 74 (I): C 176.249 176.249 174.023 2.226 RESID 74 (I): CA 60.910 60.910 60.531 0.379 RESID 74 (I): CB 39.863 39.863 40.669 -0.806 RESID 75 (R): N 118.582 118.582 116.062 2.520 RESID 75 (R): HA 4.289 4.289 4.342 -0.053 RESID 75 (R): C 173.883 173.883 174.604 -0.721 RESID 75 (R): CA 56.390 56.390 55.318 1.072 RESID 75 (R): CB 34.669 34.669 32.157 2.512 RESID 75 (R): H 7.397 7.397 7.735 -0.338 RESID 76 (R): N 125.606 125.606 120.751 4.855 RESID 76 (R): HA 4.609 4.609 4.352 0.257 RESID 76 (R): C 175.312 175.312 174.564 0.748 RESID 76 (R): CA 55.810 55.810 56.831 -1.021 RESID 76 (R): CB 31.094 31.094 30.753 0.341 RESID 76 (R): H 9.094 9.094 8.320 0.774 RESID 77 (L): N 128.575 128.575 122.149 6.426 RESID 77 (L): HA 4.372 4.372 4.619 -0.247 RESID 77 (L): C 176.225 176.225 176.045 0.180 RESID 77 (L): CA 54.704 54.704 53.469 1.235 RESID 77 (L): CB 42.292 42.292 45.167 -2.876 RESID 77 (L): H 8.742 8.742 8.091 0.651 RESID 78 (K): N 119.592 119.592 121.821 -2.229 RESID 78 (K): HA 4.302 4.302 4.320 -0.018 RESID 78 (K): C 176.296 176.296 177.241 -0.945 RESID 78 (K): CA 56.390 56.390 56.077 0.313 RESID 78 (K): CB 33.994 33.994 31.934 2.060 RESID 78 (K): H 8.090 8.090 8.457 -0.367 RESID 79 (G): N 110.854 110.854 114.815 -3.961 RESID 79 (G): C 174.328 174.328 174.005 0.323 RESID 79 (G): CA 44.990 44.990 44.708 0.282 RESID 79 (G): H 8.520 8.520 8.680 -0.160 RESID 80 (T): N 114.187 114.187 117.517 -3.330 RESID 80 (T): HA 4.237 4.237 4.390 -0.153 RESID 80 (T): C 175.054 175.054 173.688 1.366 RESID 80 (T): CA 62.242 62.242 62.474 -0.232 RESID 80 (T): CB 69.826 69.826 68.258 1.568 RESID 81 (S): N 117.958 117.958 122.524 -4.566 RESID 81 (S): HA 4.449 4.449 4.769 -0.320 RESID 81 (S): C 174.703 174.703 174.154 0.549 RESID 81 (S): CA 58.481 58.481 56.600 1.881 RESID 81 (S): CB 63.338 63.338 65.557 -2.219 RESID 81 (S): H 8.474 8.474 7.910 0.564 RESID 82 (D): HA 4.280 4.280 4.418 -0.138 RESID 82 (D): C 177.115 177.115 176.660 0.455 RESID 82 (D): CA 55.176 55.176 55.559 -0.383 RESID 82 (D): CB 42.359 42.359 40.855 1.504 RESID 83 (R): N 121.531 121.531 118.302 3.229 RESID 83 (R): HA 4.346 4.346 4.161 0.185 RESID 83 (R): C 176.342 176.342 176.756 -0.414 RESID 83 (R): CA 56.053 56.053 57.863 -1.810 RESID 83 (R): CB 30.891 30.891 30.354 0.537 RESID 83 (R): H 8.259 8.259 7.723 0.536 RESID 84 (T): N 116.462 116.462 111.793 4.669 RESID 84 (T): HA 4.333 4.333 4.619 -0.286 RESID 84 (T): C 174.445 174.445 174.115 0.330 RESID 84 (T): CA 62.254 62.254 61.882 0.372 RESID 84 (T): CB 69.833 69.833 71.093 -1.260 RESID 85 (I): N 123.762 123.762 117.720 6.042 RESID 85 (I): HA 4.188 4.188 4.422 -0.234 RESID 85 (I): C 176.155 176.155 175.599 0.556 RESID 85 (I): CA 61.112 61.112 62.167 -1.055 RESID 85 (I): CB 38.919 38.919 37.256 1.663 RESID 86 (S): N 120.214 120.214 116.154 4.060 RESID 86 (S): HA 4.451 4.451 4.651 -0.200 RESID 86 (S): C 174.586 174.586 173.555 1.031 RESID 86 (S): CA 58.212 58.212 58.350 -0.138 RESID 86 (S): CB 63.271 63.271 63.589 -0.318 RESID 86 (S): H 8.377 8.377 8.136 0.241 N HA C CA CB H RESID 3 (K): 3.797 -0.150 0.825 0.003 1.630 0.310 RESID 4 (D): -1.140 -0.430 -0.847 -1.661 -0.465 0.097 RESID 5 (E): 1.902 0.013 -0.498 -1.413 0.901 -0.387 RESID 6 (K): 2.419 -0.266 0.732 1.417 1.655 -0.024 RESID 7 (S): 0.907 0.158 -0.165 -0.863 0.033 0.016 RESID 8 (K): 3.348 0.267 1.036 -0.543 1.269 -0.170 RESID 9 (T): -2.727 -0.148 -1.142 -0.268 -0.163 ----- RESID 10 (L): -0.146 -0.074 0.184 -0.264 -0.194 -0.625 RESID 11 (F): -2.555 0.105 -0.780 -0.897 -0.542 -0.366 RESID 12 (E): -7.346 0.481 1.226 -0.587 0.746 0.054 RESID 13 (V): -3.958 0.109 -0.710 -0.120 0.083 ----- RESID 14 (E): 0.128 0.020 0.542 -0.413 0.746 -0.079 RESID 15 (G): -3.455 ----- -1.650 1.215 ----- -0.424 RESID 16 (A): -0.005 0.537 1.525 -0.750 -0.609 -0.421 RESID 17 (V): -1.022 0.320 2.371 1.184 -1.384 ----- RESID 18 (T): -4.525 0.110 1.508 -2.915 0.068 ----- RESID 19 (A): -0.478 -0.190 0.066 1.076 1.378 0.055 RESID 20 (L): 5.833 -0.986 0.606 1.803 -4.176 0.470 RESID 21 (L): 2.944 -0.180 -1.738 0.820 -1.213 -1.004 RESID 22 (P): ----- 0.180 -0.822 -2.209 0.857 ----- RESID 23 (A): 1.043 -0.016 -0.617 1.618 -1.140 1.081 RESID 24 (A): -2.892 0.156 -0.159 -0.105 -0.601 0.709 RESID 25 (E): -3.752 0.455 0.824 -0.351 1.537 -0.961 RESID 26 (F): -6.154 -0.250 -0.316 0.105 -0.068 -0.575 RESID 27 (R): 4.826 -0.172 0.550 0.897 -1.062 -0.361 RESID 28 (V): 7.982 -0.353 -0.151 0.887 -0.488 ----- RESID 29 (K): 7.126 -0.512 1.730 1.342 -0.471 0.399 RESID 30 (L): 5.302 0.357 0.883 -0.666 -1.197 0.138 RESID 31 (D): -3.873 0.017 0.116 -0.351 -1.366 -0.404 RESID 32 (N): -1.605 -0.181 0.994 -0.001 -0.050 -0.463 RESID 33 (E): -2.526 -0.038 1.169 0.185 0.817 0.162 RESID 34 (H): 0.407 -0.642 0.090 1.350 -1.276 0.297 RESID 35 (E): ----- 0.763 0.300 -0.746 1.304 ----- RESID 36 (I): 2.226 0.180 -0.511 -0.470 1.363 ----- RESID 37 (I): 0.405 0.155 1.194 -1.421 -0.333 ----- RESID 38 (C): -2.110 0.362 1.020 0.018 1.673 0.208 RESID 39 (H): 1.711 0.127 0.664 -0.837 -0.107 -1.583 RESID 40 (V): 1.968 0.244 0.240 -1.014 1.010 ----- RESID 41 (S): -1.078 -0.382 -1.501 1.964 -1.568 0.022 RESID 42 (G): 1.267 ----- -2.061 -2.014 ----- -0.354 RESID 43 (K): ----- -0.060 0.652 0.436 0.348 ----- RESID 44 (V): 1.748 -0.010 1.320 -0.351 0.635 ----- RESID 45 (R): 4.342 -0.017 0.918 0.789 0.062 0.634 RESID 46 (R): 2.646 -0.197 -0.001 0.891 0.971 0.853 RESID 47 (S): -0.498 -0.129 -0.025 1.174 -0.066 -0.180 RESID 48 (K): -4.728 0.043 0.538 0.523 -0.062 0.379 RESID 49 (I): -3.646 -0.243 -0.912 2.599 1.395 ----- RESID 50 (R): -1.957 0.068 -0.597 -0.744 0.955 -0.097 RESID 51 (I): 1.192 0.212 -1.098 -0.979 -0.499 ----- RESID 52 (I): -0.954 0.267 1.019 -0.202 1.365 ----- RESID 53 (I): -3.044 -0.657 0.067 2.216 -0.872 ----- RESID 54 (G): 0.065 ----- 1.372 0.205 ----- -0.293 RESID 55 (D): 3.990 -0.234 1.017 3.078 -2.169 0.089 RESID 56 (R): 1.109 0.458 0.379 -1.530 0.139 0.340 RESID 57 (V): 0.931 0.464 -0.843 -1.958 0.969 ----- RESID 58 (L): -2.578 -0.306 0.051 -0.439 1.489 0.409 RESID 59 (V): 0.978 -0.150 0.792 0.619 -1.054 ----- RESID 60 (E): -5.795 0.114 1.333 -0.489 2.230 0.230 RESID 61 (M): -0.422 -0.179 0.180 0.753 0.229 -0.224 RESID 62 (S): -0.899 -0.464 1.420 -1.416 1.027 0.480 RESID 63 (I): -0.537 0.062 0.109 2.111 1.277 ----- RESID 64 (Y): 0.565 0.139 1.014 -0.586 -0.631 -0.125 RESID 65 (D): 6.379 -0.248 -0.808 0.235 -0.547 -0.365 RESID 66 (R): 0.056 -0.088 1.601 -0.322 0.645 -0.313 RESID 67 (N): 1.371 -0.570 0.758 1.175 0.546 0.010 RESID 68 (A): 1.419 0.280 -2.441 -1.553 -0.527 -0.351 RESID 69 (K): 0.455 -0.225 0.406 -0.336 -1.953 0.123 RESID 70 (K): 0.706 0.182 -0.629 -0.256 1.394 0.501 RESID 71 (G): -5.949 ----- -0.906 2.322 ----- -0.292 RESID 72 (R): -0.439 -0.530 0.369 -0.801 2.295 -0.321 RESID 73 (I): 1.020 -0.396 1.508 2.566 -1.270 ----- RESID 74 (I): -6.879 0.319 2.226 0.379 -0.806 ----- RESID 75 (R): 2.520 -0.053 -0.721 1.072 2.512 -0.338 RESID 76 (R): 4.855 0.257 0.748 -1.021 0.341 0.774 RESID 77 (L): 6.426 -0.247 0.180 1.235 -2.876 0.651 RESID 78 (K): -2.229 -0.018 -0.945 0.313 2.060 -0.367 RESID 79 (G): -3.961 ----- 0.323 0.282 ----- -0.160 RESID 80 (T): -3.330 -0.153 1.366 -0.232 1.568 ----- RESID 81 (S): -4.566 -0.320 0.549 1.881 -2.219 0.564 RESID 82 (D): ----- -0.138 0.455 -0.383 1.504 ----- RESID 83 (R): 3.229 0.185 -0.414 -1.810 0.537 0.536 RESID 84 (T): 4.669 -0.286 0.330 0.372 -1.260 ----- RESID 85 (I): 6.042 -0.234 0.556 -1.055 1.663 ----- RESID 86 (S): 4.060 -0.200 1.031 -0.138 -0.318 0.241 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 81 Average Difference: -0.215 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 90 Average Difference: 0.041 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 85 Average Difference: -0.258 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 85 Average Difference: -0.051 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 80 Average Difference: -0.124 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 59 Average Difference: 0.013 +/- 0.484 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 117.711 4.476 RESID 2 (V): HA 4.091 4.091 3.984 0.107 RESID 2 (V): C 175.921 175.921 176.876 -0.955 RESID 2 (V): CA 62.057 62.057 64.430 -2.373 RESID 2 (V): CB 32.848 32.848 31.628 1.220 RESID 3 (K): N 125.437 125.437 122.118 3.319 RESID 3 (K): HA 4.289 4.289 4.484 -0.195 RESID 3 (K): C 176.155 176.155 175.484 0.671 RESID 3 (K): CA 56.323 56.323 56.378 -0.055 RESID 3 (K): CB 33.320 33.320 30.726 2.594 RESID 3 (K): H 8.396 8.396 8.240 0.156 RESID 4 (D): N 121.937 121.937 122.747 -0.810 RESID 4 (D): HA 4.289 4.289 4.777 -0.488 RESID 4 (D): C 176.319 176.319 177.178 -0.859 RESID 4 (D): CA 54.029 54.029 55.521 -1.492 RESID 4 (D): CB 41.280 41.280 42.669 -1.389 RESID 4 (D): H 8.325 8.325 8.412 -0.087 RESID 5 (E): N 122.369 122.369 121.112 1.257 RESID 5 (E): HA 4.250 4.250 4.158 0.092 RESID 5 (E): C 177.045 177.045 177.892 -0.847 RESID 5 (E): CA 56.930 56.930 59.108 -2.178 RESID 5 (E): CB 30.554 30.554 29.388 1.166 RESID 5 (E): H 8.464 8.464 8.809 -0.345 RESID 6 (K): N 121.437 121.437 116.784 4.653 RESID 6 (K): HA 4.282 4.282 4.317 -0.035 RESID 6 (K): C 177.185 177.185 176.383 0.802 RESID 6 (K): CA 56.930 56.930 56.559 0.371 RESID 6 (K): CB 32.713 32.713 31.464 1.249 RESID 6 (K): H 8.390 8.390 8.459 -0.069 RESID 7 (S): N 115.822 115.822 114.579 1.243 RESID 7 (S): HA 4.396 4.396 4.670 -0.274 RESID 7 (S): C 174.609 174.609 174.791 -0.182 RESID 7 (S): CA 58.684 58.684 58.735 -0.051 RESID 7 (S): CB 63.608 63.608 63.246 0.362 RESID 7 (S): H 8.205 8.205 8.217 -0.012 RESID 8 (K): N 122.643 122.643 121.276 1.367 RESID 8 (K): HA 4.407 4.407 4.111 0.296 RESID 8 (K): C 176.694 176.694 176.918 -0.224 RESID 8 (K): CA 56.390 56.390 59.148 -2.758 RESID 8 (K): CB 33.185 33.185 32.732 0.453 RESID 8 (K): H 8.201 8.201 7.601 0.600 RESID 9 (T): N 113.900 113.900 116.567 -2.667 RESID 9 (T): HA 4.341 4.341 4.438 -0.097 RESID 9 (T): C 173.438 173.438 173.485 -0.047 RESID 9 (T): CA 62.529 62.529 62.585 -0.056 RESID 9 (T): CB 69.342 69.342 67.238 2.104 RESID 10 (L): N 124.082 124.082 121.068 3.014 RESID 10 (L): HA 4.858 4.858 4.813 0.045 RESID 10 (L): C 175.804 175.804 174.700 1.104 RESID 10 (L): CA 53.759 53.759 53.070 0.689 RESID 10 (L): CB 44.653 44.653 45.051 -0.398 RESID 10 (L): H 7.786 7.786 7.597 0.189 RESID 11 (F): N 120.942 120.942 121.050 -0.108 RESID 11 (F): HA 4.862 4.862 4.876 -0.014 RESID 11 (F): C 173.578 173.578 174.223 -0.645 RESID 11 (F): CA 56.120 56.120 56.713 -0.593 RESID 11 (F): CB 41.212 41.212 42.026 -0.814 RESID 11 (F): H 8.889 8.889 9.000 -0.111 RESID 12 (E): N 119.958 119.958 127.668 -7.710 RESID 12 (E): HA 5.539 5.539 4.954 0.585 RESID 12 (E): C 176.295 176.295 174.747 1.548 RESID 12 (E): CA 54.501 54.501 55.373 -0.873 RESID 12 (E): CB 31.768 31.768 30.708 1.060 RESID 12 (E): H 8.285 8.285 8.306 -0.021 RESID 13 (V): N 120.742 120.742 124.947 -4.205 RESID 13 (V): HA 4.570 4.570 4.288 0.282 RESID 13 (V): C 173.415 173.415 174.102 -0.687 RESID 13 (V): CA 59.696 59.696 59.443 0.253 RESID 13 (V): CB 36.018 36.018 36.385 -0.367 RESID 14 (E): N 122.848 122.848 123.591 -0.743 RESID 14 (E): HA 5.226 5.226 5.338 -0.112 RESID 14 (E): C 176.295 176.295 175.711 0.584 RESID 14 (E): CA 55.243 55.243 55.431 -0.188 RESID 14 (E): CB 32.173 32.173 30.746 1.427 RESID 14 (E): H 8.492 8.492 8.514 -0.022 RESID 15 (G): N 105.005 105.005 109.812 -4.807 RESID 15 (G): C 170.393 170.393 172.378 -1.985 RESID 15 (G): CA 46.002 46.002 43.698 2.304 RESID 15 (G): H 8.454 8.454 8.753 -0.299 RESID 16 (A): N 120.909 120.909 123.847 -2.938 RESID 16 (A): HA 5.526 5.526 5.161 0.365 RESID 16 (A): C 176.834 176.834 176.086 0.748 RESID 16 (A): CA 49.644 49.644 49.922 -0.278 RESID 16 (A): CB 22.054 22.054 21.334 0.720 RESID 16 (A): H 8.206 8.206 8.631 -0.425 RESID 17 (V): N 122.567 122.567 125.119 -2.552 RESID 17 (V): HA 4.380 4.380 4.098 0.282 RESID 17 (V): C 178.099 178.099 175.218 2.881 RESID 17 (V): CA 63.608 63.608 62.615 0.993 RESID 17 (V): CB 32.105 32.105 33.312 -1.207 RESID 18 (T): N 120.937 120.937 124.246 -3.309 RESID 18 (T): HA 4.601 4.601 4.603 -0.002 RESID 18 (T): C 175.312 175.312 173.805 1.507 RESID 18 (T): CA 61.517 61.517 60.872 0.645 RESID 18 (T): CB 69.814 69.814 69.663 0.151 RESID 19 (A): N 121.258 121.258 123.636 -2.378 RESID 19 (A): HA 4.458 4.458 4.679 -0.221 RESID 19 (A): C 174.703 174.703 174.812 -0.109 RESID 19 (A): CA 53.017 53.017 51.984 1.033 RESID 19 (A): CB 22.054 22.054 21.063 0.991 RESID 19 (A): H 7.716 7.716 7.704 0.012 RESID 20 (L): N 123.420 123.420 117.365 6.055 RESID 20 (L): HA 4.393 4.393 5.173 -0.780 RESID 20 (L): C 175.499 175.499 174.808 0.691 RESID 20 (L): CA 54.839 54.839 53.699 1.140 RESID 20 (L): CB 41.212 41.212 45.204 -3.992 RESID 20 (L): H 8.711 8.711 8.271 0.440 RESID 21 (L): N 124.718 124.718 122.194 2.524 RESID 21 (L): HA 4.714 4.714 4.948 -0.234 RESID 21 (L): C 174.328 174.328 176.209 -1.881 RESID 21 (L): CA 52.680 52.680 51.875 0.805 RESID 21 (L): CB 41.684 41.684 43.002 -1.318 RESID 21 (L): H 7.773 7.773 8.712 -0.939 RESID 22 (P): HA 4.380 4.380 4.187 0.193 RESID 22 (P): C 175.616 175.616 176.693 -1.077 RESID 22 (P): CA 62.529 62.529 64.916 -2.387 RESID 22 (P): CB 32.240 32.240 31.339 0.901 RESID 23 (A): N 120.693 120.693 119.176 1.517 RESID 23 (A): HA 4.302 4.302 4.299 0.003 RESID 23 (A): C 176.178 176.178 177.071 -0.893 RESID 23 (A): CA 52.882 52.882 51.357 1.525 RESID 23 (A): CB 17.336 17.336 17.955 -0.619 RESID 23 (A): H 8.675 8.675 7.849 0.826 RESID 24 (A): N 115.540 115.540 118.119 -2.579 RESID 24 (A): HA 3.820 3.820 3.766 0.054 RESID 24 (A): C 175.546 175.546 175.734 -0.188 RESID 24 (A): CA 52.613 52.613 52.952 -0.339 RESID 24 (A): CB 16.590 16.590 17.269 -0.679 RESID 24 (A): H 8.381 8.381 7.558 0.823 RESID 25 (E): N 114.082 114.082 116.986 -2.904 RESID 25 (E): HA 5.148 5.148 5.073 0.075 RESID 25 (E): C 175.757 175.757 175.661 0.096 RESID 25 (E): CA 54.911 54.911 54.374 0.537 RESID 25 (E): CB 32.645 32.645 31.776 0.869 RESID 25 (E): H 6.378 6.378 7.480 -1.102 RESID 26 (F): N 117.365 117.365 122.315 -4.950 RESID 26 (F): HA 4.979 4.979 4.702 0.277 RESID 26 (F): C 174.960 174.960 175.215 -0.255 RESID 26 (F): CA 56.862 56.862 57.865 -1.004 RESID 26 (F): CB 43.371 43.371 41.294 2.077 RESID 26 (F): H 8.950 8.950 9.400 -0.450 RESID 27 (R): N 125.082 125.082 120.534 4.548 RESID 27 (R): HA 4.992 4.992 5.149 -0.157 RESID 27 (R): C 175.148 175.148 174.808 0.340 RESID 27 (R): CA 56.323 56.323 55.262 1.061 RESID 27 (R): CB 32.240 32.240 32.805 -0.565 RESID 27 (R): H 8.799 8.799 9.127 -0.328 RESID 28 (V): N 127.456 127.456 119.977 7.479 RESID 28 (V): HA 4.757 4.757 5.187 -0.430 RESID 28 (V): C 173.602 173.602 173.859 -0.257 RESID 28 (V): CA 60.303 60.303 59.025 1.278 RESID 28 (V): CB 35.681 35.681 35.369 0.312 RESID 29 (K): N 128.096 128.096 123.250 4.846 RESID 29 (K): HA 4.354 4.354 5.080 -0.726 RESID 29 (K): C 176.740 176.740 174.716 2.024 RESID 29 (K): CA 55.041 55.041 53.526 1.515 RESID 29 (K): CB 34.062 34.062 36.301 -2.239 RESID 29 (K): H 9.268 9.268 8.987 0.281 RESID 30 (L): N 129.600 129.600 126.238 3.362 RESID 30 (L): HA 4.653 4.653 4.533 0.120 RESID 30 (L): C 178.193 178.193 176.916 1.277 RESID 30 (L): CA 54.771 54.771 54.787 -0.016 RESID 30 (L): CB 42.224 42.224 44.256 -2.032 RESID 30 (L): H 9.000 9.000 9.079 -0.079 RESID 31 (D): N 120.478 120.478 126.674 -6.196 RESID 31 (D): HA 4.458 4.458 4.408 0.050 RESID 31 (D): C 176.155 176.155 176.664 -0.509 RESID 31 (D): CA 55.918 55.918 56.909 -0.991 RESID 31 (D): CB 39.593 39.593 40.600 -1.007 RESID 31 (D): H 8.698 8.698 8.829 -0.131 RESID 32 (N): N 115.450 115.450 117.999 -2.549 RESID 32 (N): HA 4.588 4.588 4.738 -0.150 RESID 32 (N): C 175.335 175.335 175.132 0.203 RESID 32 (N): CA 53.152 53.152 52.864 0.288 RESID 32 (N): CB 37.367 37.367 37.567 -0.200 RESID 32 (N): H 7.680 7.680 8.397 -0.717 RESID 33 (E): N 111.790 111.790 115.505 -3.715 RESID 33 (E): HA 3.898 3.898 3.883 0.015 RESID 33 (E): C 175.733 175.733 175.247 0.486 RESID 33 (E): CA 58.144 58.144 57.768 0.376 RESID 33 (E): CB 28.242 28.242 26.829 1.413 RESID 33 (E): H 8.097 8.097 8.118 -0.021 RESID 34 (H): N 119.193 119.193 118.003 1.190 RESID 34 (H): HA 4.201 4.201 4.851 -0.650 RESID 34 (H): C 173.789 173.789 173.702 0.087 RESID 34 (H): CA 56.053 56.053 55.228 0.825 RESID 34 (H): CB 30.487 30.487 32.070 -1.583 RESID 34 (H): H 7.890 7.890 8.027 -0.137 RESID 35 (E): HA 5.400 5.400 4.904 0.496 RESID 35 (E): C 175.944 175.944 175.614 0.330 RESID 35 (E): CA 55.109 55.109 55.769 -0.660 RESID 35 (E): CB 32.308 32.308 31.167 1.141 RESID 36 (I): N 119.077 119.077 118.208 0.869 RESID 36 (I): HA 4.686 4.686 4.641 0.045 RESID 36 (I): C 173.790 173.790 174.091 -0.301 RESID 36 (I): CA 59.156 59.156 59.816 -0.660 RESID 36 (I): CB 42.696 42.696 41.361 1.335 RESID 37 (I): N 122.787 122.787 122.680 0.107 RESID 37 (I): HA 4.778 4.778 4.698 0.080 RESID 37 (I): C 177.057 177.057 175.971 1.086 RESID 37 (I): CA 59.723 59.723 60.882 -1.159 RESID 37 (I): CB 37.949 37.949 39.219 -1.270 RESID 38 (C): N 122.357 122.357 123.890 -1.533 RESID 38 (C): HA 5.708 5.708 5.220 0.488 RESID 38 (C): C 174.258 174.258 173.074 1.184 RESID 38 (C): CA 56.930 56.930 57.297 -0.367 RESID 38 (C): CB 33.252 33.252 31.060 2.192 RESID 38 (C): H 9.512 9.512 9.398 0.114 RESID 39 (H): N 117.101 117.101 121.927 -4.826 RESID 39 (H): HA 5.526 5.526 5.060 0.466 RESID 39 (H): C 174.516 174.516 174.443 0.073 RESID 39 (H): CA 54.097 54.097 54.994 -0.897 RESID 39 (H): CB 31.701 31.701 34.081 -2.380 RESID 39 (H): H 7.597 7.597 9.101 -1.504 RESID 40 (V): N 117.923 117.923 122.417 -4.494 RESID 40 (V): HA 4.614 4.614 4.115 0.499 RESID 40 (V): C 175.804 175.804 175.908 -0.104 RESID 40 (V): CA 61.382 61.382 63.087 -1.705 RESID 40 (V): CB 33.396 33.396 31.651 1.745 RESID 41 (S): N 119.242 119.242 121.731 -2.489 RESID 41 (S): HA 4.550 4.550 4.615 -0.065 RESID 41 (S): C 174.656 174.656 172.816 1.840 RESID 41 (S): CA 58.126 58.126 58.313 -0.187 RESID 41 (S): CB 63.470 63.470 63.639 -0.169 RESID 41 (S): H 8.341 8.341 8.742 -0.401 RESID 42 (G): N 110.569 110.569 108.292 2.277 RESID 42 (G): C 173.829 173.829 173.537 0.292 RESID 42 (G): CA 45.257 45.257 45.098 0.159 RESID 42 (G): H 8.380 8.380 7.617 0.763 RESID 43 (K): HA 3.977 3.977 4.067 -0.090 RESID 43 (K): C 179.363 179.363 178.290 1.073 RESID 43 (K): CA 59.628 59.628 58.524 1.104 RESID 43 (K): CB 32.510 32.510 32.657 -0.147 RESID 44 (V): N 120.404 120.404 119.041 1.363 RESID 44 (V): HA 3.661 3.661 3.671 -0.010 RESID 44 (V): C 179.785 179.785 176.885 2.900 RESID 44 (V): CA 65.425 65.425 65.601 -0.176 RESID 44 (V): CB 31.500 31.500 31.650 -0.150 RESID 45 (R): N 123.687 123.687 118.525 5.162 RESID 45 (R): HA 4.054 4.054 4.161 -0.107 RESID 45 (R): C 179.504 179.504 178.166 1.338 RESID 45 (R): CA 59.669 59.669 58.441 1.228 RESID 45 (R): CB 30.417 30.417 29.952 0.465 RESID 45 (R): H 8.608 8.608 7.664 0.944 RESID 46 (R): N 118.506 118.506 118.909 -0.403 RESID 46 (R): HA 4.148 4.148 4.224 -0.076 RESID 46 (R): C 177.396 177.396 178.260 -0.864 RESID 46 (R): CA 58.481 58.481 58.137 0.344 RESID 46 (R): CB 30.554 30.554 30.168 0.386 RESID 46 (R): H 8.474 8.474 7.556 0.918 RESID 47 (S): N 114.263 114.263 112.071 2.192 RESID 47 (S): HA 4.393 4.393 4.446 -0.053 RESID 47 (S): C 174.070 174.070 173.590 0.480 RESID 47 (S): CA 59.696 59.696 58.085 1.611 RESID 47 (S): CB 64.013 64.013 63.802 0.211 RESID 47 (S): H 7.645 7.645 8.117 -0.472 RESID 48 (K): N 115.405 115.405 118.787 -3.382 RESID 48 (K): HA 3.990 3.990 3.977 0.013 RESID 48 (K): C 175.804 175.804 175.204 0.600 RESID 48 (K): CA 57.537 57.537 57.078 0.459 RESID 48 (K): CB 29.947 29.947 29.762 0.185 RESID 48 (K): H 7.821 7.821 7.933 -0.112 RESID 49 (I): N 117.265 117.265 119.477 -2.212 RESID 49 (I): HA 4.041 4.041 4.158 -0.117 RESID 49 (I): C 175.125 175.125 176.282 -1.157 RESID 49 (I): CA 61.315 61.315 58.720 2.595 RESID 49 (I): CB 38.919 38.919 38.242 0.677 RESID 50 (R): N 126.687 126.687 127.281 -0.594 RESID 50 (R): HA 4.471 4.471 4.432 0.039 RESID 50 (R): C 175.007 175.007 175.455 -0.448 RESID 50 (R): CA 55.176 55.176 55.272 -0.096 RESID 50 (R): CB 31.026 31.026 30.407 0.619 RESID 50 (R): H 8.437 8.437 8.420 0.017 RESID 51 (I): N 127.722 127.722 126.609 1.113 RESID 51 (I): HA 4.276 4.276 4.007 0.269 RESID 51 (I): C 174.726 174.726 175.874 -1.148 RESID 51 (I): CA 60.235 60.235 60.629 -0.394 RESID 51 (I): CB 37.772 37.772 38.083 -0.311 RESID 52 (I): N 121.888 121.888 123.327 -1.439 RESID 52 (I): HA 4.781 4.781 4.492 0.289 RESID 52 (I): C 175.733 175.733 174.840 0.893 RESID 52 (I): CA 59.021 59.021 59.327 -0.306 RESID 52 (I): CB 42.089 42.089 40.414 1.675 RESID 53 (I): N 119.363 119.363 122.375 -3.012 RESID 53 (I): HA 3.338 3.338 4.040 -0.702 RESID 53 (I): C 177.021 177.021 176.887 0.134 RESID 53 (I): CA 64.274 64.274 61.781 2.493 RESID 53 (I): CB 37.256 37.256 38.195 -0.939 RESID 54 (G): N 116.136 116.136 115.041 1.095 RESID 54 (G): C 174.844 174.844 173.258 1.586 RESID 54 (G): CA 45.188 45.188 45.006 0.182 RESID 54 (G): H 8.853 8.853 8.759 0.094 RESID 55 (D): N 121.946 121.946 118.323 3.623 RESID 55 (D): HA 4.588 4.588 4.845 -0.257 RESID 55 (D): C 175.804 175.804 174.227 1.577 RESID 55 (D): CA 55.200 55.200 52.985 2.215 RESID 55 (D): CB 41.048 41.048 43.157 -2.110 RESID 55 (D): H 8.054 8.054 8.026 0.028 RESID 56 (R): N 120.974 120.974 118.549 2.425 RESID 56 (R): HA 5.200 5.200 5.094 0.106 RESID 56 (R): C 176.483 176.483 175.642 0.841 RESID 56 (R): CA 54.097 54.097 54.865 -0.768 RESID 56 (R): CB 30.689 30.689 31.775 -1.086 RESID 56 (R): H 8.766 8.766 8.392 0.374 RESID 57 (V): N 114.943 114.943 116.246 -1.303 RESID 57 (V): HA 4.965 4.965 4.471 0.494 RESID 57 (V): C 172.243 172.243 173.255 -1.012 RESID 57 (V): CA 58.077 58.077 59.949 -1.872 RESID 57 (V): CB 36.288 36.288 35.157 1.131 RESID 58 (L): N 122.410 122.410 124.185 -1.775 RESID 58 (L): HA 4.731 4.731 5.029 -0.298 RESID 58 (L): C 174.773 174.773 175.277 -0.504 RESID 58 (L): CA 53.085 53.085 53.642 -0.557 RESID 58 (L): CB 45.788 45.788 43.688 2.100 RESID 58 (L): H 8.382 8.382 7.838 0.544 RESID 59 (V): N 127.937 127.937 128.051 -0.114 RESID 59 (V): HA 4.744 4.744 5.160 -0.416 RESID 59 (V): C 174.141 174.141 174.172 -0.031 RESID 59 (V): CA 60.279 60.279 59.082 1.197 RESID 59 (V): CB 34.399 34.399 34.325 0.074 RESID 60 (E): N 124.832 124.832 129.915 -5.083 RESID 60 (E): HA 5.304 5.304 4.597 0.707 RESID 60 (E): C 176.155 176.155 175.477 0.678 RESID 60 (E): CA 54.164 54.164 55.072 -0.908 RESID 60 (E): CB 33.803 33.803 30.267 3.536 RESID 60 (E): H 9.142 9.142 8.452 0.690 RESID 61 (M): N 124.187 124.187 123.289 0.898 RESID 61 (M): HA 4.899 4.899 5.077 -0.178 RESID 61 (M): C 173.953 173.953 173.622 0.331 RESID 61 (M): CA 54.232 54.232 53.709 0.523 RESID 61 (M): CB 37.256 37.256 37.027 0.229 RESID 61 (M): H 8.984 8.984 8.359 0.625 RESID 62 (S): N 116.623 116.623 117.242 -0.619 RESID 62 (S): HA 4.263 4.263 4.771 -0.508 RESID 62 (S): C 176.413 176.413 174.911 1.502 RESID 62 (S): CA 56.893 56.893 57.172 -0.279 RESID 62 (S): CB 65.362 65.362 65.270 0.092 RESID 62 (S): H 9.167 9.167 8.614 0.553 RESID 63 (I): N 121.187 121.187 121.862 -0.675 RESID 63 (I): HA 3.989 3.989 3.955 0.034 RESID 63 (I): C 176.623 176.623 176.668 -0.045 RESID 63 (I): CA 63.878 63.878 61.905 1.973 RESID 63 (I): CB 38.244 38.244 36.952 1.292 RESID 64 (Y): N 120.214 120.214 118.490 1.724 RESID 64 (Y): HA 4.432 4.432 4.167 0.265 RESID 64 (Y): C 177.092 177.092 176.305 0.787 RESID 64 (Y): CA 59.156 59.156 60.631 -1.475 RESID 64 (Y): CB 38.109 38.109 38.619 -0.510 RESID 64 (Y): H 7.762 7.762 7.784 -0.022 RESID 65 (D): N 121.338 121.338 115.620 5.718 RESID 65 (D): HA 4.495 4.495 4.586 -0.091 RESID 65 (D): C 177.349 177.349 178.261 -0.912 RESID 65 (D): CA 55.243 55.243 54.890 0.353 RESID 65 (D): CB 40.538 40.538 40.972 -0.434 RESID 65 (D): H 7.798 7.798 8.669 -0.871 RESID 66 (R): N 121.118 121.118 122.396 -1.278 RESID 66 (R): HA 4.069 4.069 4.198 -0.129 RESID 66 (R): C 178.448 178.448 177.024 1.424 RESID 66 (R): CA 58.401 58.401 58.405 -0.004 RESID 66 (R): CB 30.184 30.184 29.397 0.787 RESID 66 (R): H 8.382 8.382 8.883 -0.501 RESID 67 (N): N 117.334 117.334 116.405 0.929 RESID 67 (N): HA 4.601 4.601 5.172 -0.571 RESID 67 (N): C 175.288 175.288 175.092 0.196 RESID 67 (N): CA 54.097 54.097 53.531 0.566 RESID 67 (N): CB 38.514 38.514 38.727 -0.213 RESID 67 (N): H 8.194 8.194 8.417 -0.223 RESID 68 (A): N 122.187 122.187 121.046 1.141 RESID 68 (A): HA 4.575 4.575 4.402 0.173 RESID 68 (A): C 176.272 176.272 177.578 -1.306 RESID 68 (A): CA 52.478 52.478 53.675 -1.197 RESID 68 (A): CB 19.086 19.086 19.493 -0.407 RESID 68 (A): H 7.658 7.658 7.505 0.153 RESID 69 (K): N 116.931 116.931 113.800 3.131 RESID 69 (K): HA 4.197 4.197 4.412 -0.215 RESID 69 (K): C 176.085 176.085 175.170 0.915 RESID 69 (K): CA 56.728 56.728 56.575 0.153 RESID 69 (K): CB 31.566 31.566 34.161 -2.595 RESID 69 (K): H 8.255 8.255 8.173 0.082 RESID 70 (K): N 119.854 119.854 117.948 1.906 RESID 70 (K): HA 5.526 5.526 5.491 0.035 RESID 70 (K): C 175.171 175.171 175.403 -0.232 RESID 70 (K): CA 54.704 54.704 54.742 -0.038 RESID 70 (K): CB 36.850 36.850 35.921 0.929 RESID 70 (K): H 8.182 8.182 7.343 0.839 RESID 71 (G): N 103.604 103.604 109.253 -5.649 RESID 71 (G): C 171.541 171.541 172.944 -1.403 RESID 71 (G): CA 45.462 45.462 43.099 2.363 RESID 71 (G): H 7.780 7.780 8.345 -0.565 RESID 72 (R): N 119.187 119.187 119.695 -0.508 RESID 72 (R): HA 4.861 4.861 4.932 -0.071 RESID 72 (R): C 175.570 175.570 175.316 0.254 RESID 72 (R): CA 53.624 53.624 55.255 -1.631 RESID 72 (R): CB 34.129 34.129 31.323 2.805 RESID 72 (R): H 8.007 8.007 8.613 -0.606 RESID 73 (I): N 125.721 125.721 125.449 0.272 RESID 73 (I): HA 4.263 4.263 4.348 -0.085 RESID 73 (I): C 175.312 175.312 174.066 1.246 RESID 73 (I): CA 62.259 62.259 59.384 2.875 RESID 73 (I): CB 39.423 39.423 40.020 -0.597 RESID 74 (I): N 120.540 120.540 126.606 -6.066 RESID 74 (I): HA 4.596 4.596 4.263 0.333 RESID 74 (I): C 176.249 176.249 173.881 2.368 RESID 74 (I): CA 60.910 60.910 60.630 0.280 RESID 74 (I): CB 39.863 39.863 40.320 -0.457 RESID 75 (R): N 118.582 118.582 115.853 2.729 RESID 75 (R): HA 4.289 4.289 4.348 -0.059 RESID 75 (R): C 173.883 173.883 174.331 -0.448 RESID 75 (R): CA 56.390 56.390 55.503 0.887 RESID 75 (R): CB 34.669 34.669 32.487 2.182 RESID 75 (R): H 7.397 7.397 7.963 -0.566 RESID 76 (R): N 125.606 125.606 120.145 5.461 RESID 76 (R): HA 4.609 4.609 4.485 0.124 RESID 76 (R): C 175.312 175.312 174.884 0.428 RESID 76 (R): CA 55.810 55.810 55.972 -0.162 RESID 76 (R): CB 31.094 31.094 30.698 0.396 RESID 76 (R): H 9.094 9.094 8.244 0.850 RESID 77 (L): N 128.575 128.575 122.170 6.405 RESID 77 (L): HA 4.372 4.372 4.381 -0.009 RESID 77 (L): C 176.225 176.225 176.471 -0.246 RESID 77 (L): CA 54.704 54.704 54.006 0.698 RESID 77 (L): CB 42.292 42.292 44.209 -1.917 RESID 77 (L): H 8.742 8.742 8.324 0.418 RESID 78 (K): N 119.592 119.592 126.138 -6.546 RESID 78 (K): HA 4.302 4.302 4.204 0.098 RESID 78 (K): C 176.296 176.296 176.526 -0.230 RESID 78 (K): CA 56.390 56.390 57.532 -1.142 RESID 78 (K): CB 33.994 33.994 32.568 1.426 RESID 78 (K): H 8.090 8.090 8.401 -0.311 RESID 79 (G): N 110.854 110.854 112.581 -1.727 RESID 79 (G): C 174.328 174.328 173.403 0.925 RESID 79 (G): CA 44.990 44.990 44.703 0.287 RESID 79 (G): H 8.520 8.520 8.528 -0.008 RESID 80 (T): N 114.187 114.187 113.942 0.245 RESID 80 (T): HA 4.237 4.237 4.567 -0.330 RESID 80 (T): C 175.054 175.054 173.294 1.760 RESID 80 (T): CA 62.242 62.242 60.646 1.596 RESID 80 (T): CB 69.826 69.826 70.386 -0.560 RESID 81 (S): N 117.958 117.958 115.275 2.683 RESID 81 (S): HA 4.449 4.449 4.298 0.151 RESID 81 (S): C 174.703 174.703 173.924 0.779 RESID 81 (S): CA 58.481 58.481 58.689 -0.208 RESID 81 (S): CB 63.338 63.338 62.608 0.730 RESID 81 (S): H 8.474 8.474 8.610 -0.136 RESID 82 (D): HA 4.280 4.280 4.501 -0.221 RESID 82 (D): C 177.115 177.115 175.914 1.201 RESID 82 (D): CA 55.176 55.176 54.488 0.688 RESID 82 (D): CB 42.359 42.359 41.175 1.184 RESID 83 (R): N 121.531 121.531 115.010 6.521 RESID 83 (R): HA 4.346 4.346 4.029 0.317 RESID 83 (R): C 176.342 176.342 176.168 0.174 RESID 83 (R): CA 56.053 56.053 56.495 -0.442 RESID 83 (R): CB 30.891 30.891 29.564 1.327 RESID 83 (R): H 8.259 8.259 7.565 0.694 RESID 84 (T): N 116.462 116.462 114.908 1.554 RESID 84 (T): HA 4.333 4.333 4.195 0.138 RESID 84 (T): C 174.445 174.445 175.508 -1.063 RESID 84 (T): CA 62.254 62.254 63.697 -1.443 RESID 84 (T): CB 69.833 69.833 68.535 1.298 RESID 85 (I): N 123.762 123.762 113.734 10.028 RESID 85 (I): HA 4.188 4.188 3.835 0.353 RESID 85 (I): C 176.155 176.155 174.488 1.667 RESID 85 (I): CA 61.112 61.112 62.696 -1.584 RESID 85 (I): CB 38.919 38.919 36.032 2.887 RESID 86 (S): N 120.214 120.214 111.938 8.276 RESID 86 (S): HA 4.451 4.451 4.578 -0.127 RESID 86 (S): C 174.586 174.586 174.449 0.137 RESID 86 (S): CA 58.212 58.212 57.626 0.587 RESID 86 (S): CB 63.271 63.271 64.309 -1.038 RESID 86 (S): H 8.377 8.377 8.089 0.288 N HA C CA CB H RESID 3 (K): 3.319 -0.195 0.671 -0.055 2.594 0.156 RESID 4 (D): -0.810 -0.488 -0.859 -1.492 -1.389 -0.087 RESID 5 (E): 1.257 0.092 -0.847 -2.178 1.166 -0.345 RESID 6 (K): 4.653 -0.035 0.802 0.371 1.249 -0.069 RESID 7 (S): 1.243 -0.274 -0.182 -0.051 0.362 -0.012 RESID 8 (K): 1.367 0.296 -0.224 -2.758 0.453 0.600 RESID 9 (T): -2.667 -0.097 -0.047 -0.056 2.104 ----- RESID 10 (L): 3.014 0.045 1.104 0.689 -0.398 0.189 RESID 11 (F): -0.108 -0.014 -0.645 -0.593 -0.814 -0.111 RESID 12 (E): -7.710 0.585 1.548 -0.873 1.060 -0.021 RESID 13 (V): -4.205 0.282 -0.687 0.253 -0.367 ----- RESID 14 (E): -0.743 -0.112 0.584 -0.188 1.427 -0.022 RESID 15 (G): -4.807 ----- -1.985 2.304 ----- -0.299 RESID 16 (A): -2.938 0.365 0.748 -0.278 0.720 -0.425 RESID 17 (V): -2.552 0.282 2.881 0.993 -1.207 ----- RESID 18 (T): -3.309 -0.002 1.507 0.645 0.151 ----- RESID 19 (A): -2.378 -0.221 -0.109 1.033 0.991 0.012 RESID 20 (L): 6.055 -0.780 0.691 1.140 -3.992 0.440 RESID 21 (L): 2.524 -0.234 -1.881 0.805 -1.318 -0.939 RESID 22 (P): ----- 0.193 -1.077 -2.387 0.901 ----- RESID 23 (A): 1.517 0.003 -0.893 1.525 -0.619 0.826 RESID 24 (A): -2.579 0.054 -0.188 -0.339 -0.679 0.823 RESID 25 (E): -2.904 0.075 0.096 0.537 0.869 -1.102 RESID 26 (F): -4.950 0.277 -0.255 -1.004 2.077 -0.450 RESID 27 (R): 4.548 -0.157 0.340 1.061 -0.565 -0.328 RESID 28 (V): 7.479 -0.430 -0.257 1.278 0.312 ----- RESID 29 (K): 4.846 -0.726 2.024 1.515 -2.239 0.281 RESID 30 (L): 3.362 0.120 1.277 -0.016 -2.032 -0.079 RESID 31 (D): -6.196 0.050 -0.509 -0.991 -1.007 -0.131 RESID 32 (N): -2.549 -0.150 0.203 0.288 -0.200 -0.717 RESID 33 (E): -3.715 0.015 0.486 0.376 1.413 -0.021 RESID 34 (H): 1.190 -0.650 0.087 0.825 -1.583 -0.137 RESID 35 (E): ----- 0.496 0.330 -0.660 1.141 ----- RESID 36 (I): 0.869 0.045 -0.301 -0.660 1.335 ----- RESID 37 (I): 0.107 0.080 1.086 -1.159 -1.270 ----- RESID 38 (C): -1.533 0.488 1.184 -0.367 2.192 0.114 RESID 39 (H): -4.826 0.466 0.073 -0.897 -2.380 -1.504 RESID 40 (V): -4.494 0.499 -0.104 -1.705 1.745 ----- RESID 41 (S): -2.489 -0.065 1.840 -0.187 -0.169 -0.401 RESID 42 (G): 2.277 ----- 0.292 0.159 ----- 0.763 RESID 43 (K): ----- -0.090 1.073 1.104 -0.147 ----- RESID 44 (V): 1.363 -0.010 2.900 -0.176 -0.150 ----- RESID 45 (R): 5.162 -0.107 1.338 1.228 0.465 0.944 RESID 46 (R): -0.403 -0.076 -0.864 0.344 0.386 0.918 RESID 47 (S): 2.192 -0.053 0.480 1.611 0.211 -0.472 RESID 48 (K): -3.382 0.013 0.600 0.459 0.185 -0.112 RESID 49 (I): -2.212 -0.117 -1.157 2.595 0.677 ----- RESID 50 (R): -0.594 0.039 -0.448 -0.096 0.619 0.017 RESID 51 (I): 1.113 0.269 -1.148 -0.394 -0.311 ----- RESID 52 (I): -1.439 0.289 0.893 -0.306 1.675 ----- RESID 53 (I): -3.012 -0.702 0.134 2.493 -0.939 ----- RESID 54 (G): 1.095 ----- 1.586 0.182 ----- 0.094 RESID 55 (D): 3.623 -0.257 1.577 2.215 -2.110 0.028 RESID 56 (R): 2.425 0.106 0.841 -0.768 -1.086 0.374 RESID 57 (V): -1.303 0.494 -1.012 -1.872 1.131 ----- RESID 58 (L): -1.775 -0.298 -0.504 -0.557 2.100 0.544 RESID 59 (V): -0.114 -0.416 -0.031 1.197 0.074 ----- RESID 60 (E): -5.083 0.707 0.678 -0.908 3.536 0.690 RESID 61 (M): 0.898 -0.178 0.331 0.523 0.229 0.625 RESID 62 (S): -0.619 -0.508 1.502 -0.279 0.092 0.553 RESID 63 (I): -0.675 0.034 -0.045 1.973 1.292 ----- RESID 64 (Y): 1.724 0.265 0.787 -1.475 -0.510 -0.022 RESID 65 (D): 5.718 -0.091 -0.912 0.353 -0.434 -0.871 RESID 66 (R): -1.278 -0.129 1.424 -0.004 0.787 -0.501 RESID 67 (N): 0.929 -0.571 0.196 0.566 -0.213 -0.223 RESID 68 (A): 1.141 0.173 -1.306 -1.197 -0.407 0.153 RESID 69 (K): 3.131 -0.215 0.915 0.153 -2.595 0.082 RESID 70 (K): 1.906 0.035 -0.232 -0.038 0.929 0.839 RESID 71 (G): -5.649 ----- -1.403 2.363 ----- -0.565 RESID 72 (R): -0.508 -0.071 0.254 -1.631 2.805 -0.606 RESID 73 (I): 0.272 -0.085 1.246 2.875 -0.597 ----- RESID 74 (I): -6.066 0.333 2.368 0.280 -0.457 ----- RESID 75 (R): 2.729 -0.059 -0.448 0.887 2.182 -0.566 RESID 76 (R): 5.461 0.124 0.428 -0.162 0.396 0.850 RESID 77 (L): 6.405 -0.009 -0.246 0.698 -1.917 0.418 RESID 78 (K): -6.546 0.098 -0.230 -1.142 1.426 -0.311 RESID 79 (G): -1.727 ----- 0.925 0.287 ----- -0.008 RESID 80 (T): 0.245 -0.330 1.760 1.596 -0.560 ----- RESID 81 (S): 2.683 0.151 0.779 -0.208 0.730 -0.136 RESID 82 (D): ----- -0.221 1.201 0.688 1.184 ----- RESID 83 (R): 6.521 0.317 0.174 -0.442 1.327 0.694 RESID 84 (T): 1.554 0.138 -1.063 -1.443 1.298 ----- RESID 85 (I): 10.028 0.353 1.667 -1.584 2.887 ----- RESID 86 (S): 8.276 -0.127 0.137 0.587 -1.038 0.288 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 81 Average Difference: -0.245 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 90 Average Difference: 0.006 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 85 Average Difference: -0.294 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 85 Average Difference: -0.084 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 80 Average Difference: -0.230 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 59 Average Difference: -0.012 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 118.521 3.666 RESID 2 (V): HA 4.091 4.091 4.271 -0.180 RESID 2 (V): C 175.921 175.921 175.887 0.034 RESID 2 (V): CA 62.057 62.057 63.429 -1.372 RESID 2 (V): CB 32.848 32.848 31.968 0.880 RESID 3 (K): N 125.437 125.437 122.226 3.211 RESID 3 (K): HA 4.289 4.289 4.692 -0.403 RESID 3 (K): C 176.155 176.155 175.478 0.677 RESID 3 (K): CA 56.323 56.323 55.584 0.739 RESID 3 (K): CB 33.320 33.320 31.414 1.906 RESID 3 (K): H 8.396 8.396 8.000 0.396 RESID 4 (D): N 121.937 121.937 122.758 -0.821 RESID 4 (D): HA 4.289 4.289 4.683 -0.394 RESID 4 (D): C 176.319 176.319 177.139 -0.820 RESID 4 (D): CA 54.029 54.029 55.547 -1.518 RESID 4 (D): CB 41.280 41.280 41.854 -0.574 RESID 4 (D): H 8.325 8.325 8.753 -0.428 RESID 5 (E): N 122.369 122.369 121.060 1.309 RESID 5 (E): HA 4.250 4.250 4.102 0.148 RESID 5 (E): C 177.045 177.045 177.405 -0.360 RESID 5 (E): CA 56.930 56.930 58.779 -1.849 RESID 5 (E): CB 30.554 30.554 29.494 1.060 RESID 5 (E): H 8.464 8.464 8.750 -0.286 RESID 6 (K): N 121.437 121.437 118.422 3.015 RESID 6 (K): HA 4.282 4.282 4.500 -0.218 RESID 6 (K): C 177.185 177.185 175.785 1.400 RESID 6 (K): CA 56.930 56.930 55.522 1.409 RESID 6 (K): CB 32.713 32.713 31.186 1.527 RESID 6 (K): H 8.390 8.390 8.282 0.108 RESID 7 (S): N 115.822 115.822 117.383 -1.561 RESID 7 (S): HA 4.396 4.396 4.418 -0.022 RESID 7 (S): C 174.609 174.609 174.625 -0.016 RESID 7 (S): CA 58.684 58.684 60.562 -1.878 RESID 7 (S): CB 63.608 63.608 63.819 -0.211 RESID 7 (S): H 8.205 8.205 8.532 -0.327 RESID 8 (K): N 122.643 122.643 120.323 2.320 RESID 8 (K): HA 4.407 4.407 4.549 -0.142 RESID 8 (K): C 176.694 176.694 175.199 1.495 RESID 8 (K): CA 56.390 56.390 55.440 0.950 RESID 8 (K): CB 33.185 33.185 33.044 0.141 RESID 8 (K): H 8.201 8.201 8.040 0.161 RESID 9 (T): N 113.900 113.900 122.751 -8.851 RESID 9 (T): HA 4.341 4.341 4.482 -0.141 RESID 9 (T): C 173.438 173.438 173.439 -0.001 RESID 9 (T): CA 62.529 62.529 62.763 -0.234 RESID 9 (T): CB 69.342 69.342 68.474 0.868 RESID 10 (L): N 124.082 124.082 122.956 1.126 RESID 10 (L): HA 4.858 4.858 4.762 0.096 RESID 10 (L): C 175.804 175.804 174.568 1.236 RESID 10 (L): CA 53.759 53.759 53.485 0.274 RESID 10 (L): CB 44.653 44.653 45.107 -0.454 RESID 10 (L): H 7.786 7.786 7.773 0.013 RESID 11 (F): N 120.942 120.942 120.922 0.020 RESID 11 (F): HA 4.862 4.862 4.920 -0.058 RESID 11 (F): C 173.578 173.578 174.023 -0.445 RESID 11 (F): CA 56.120 56.120 57.131 -1.011 RESID 11 (F): CB 41.212 41.212 42.827 -1.615 RESID 11 (F): H 8.889 8.889 9.172 -0.283 RESID 12 (E): N 119.958 119.958 127.210 -7.252 RESID 12 (E): HA 5.539 5.539 4.684 0.855 RESID 12 (E): C 176.295 176.295 174.589 1.706 RESID 12 (E): CA 54.501 54.501 55.429 -0.928 RESID 12 (E): CB 31.768 31.768 30.880 0.888 RESID 12 (E): H 8.285 8.285 8.147 0.138 RESID 13 (V): N 120.742 120.742 125.284 -4.542 RESID 13 (V): HA 4.570 4.570 4.389 0.181 RESID 13 (V): C 173.415 173.415 174.003 -0.588 RESID 13 (V): CA 59.696 59.696 59.784 -0.088 RESID 13 (V): CB 36.018 36.018 36.214 -0.196 RESID 14 (E): N 122.848 122.848 123.816 -0.968 RESID 14 (E): HA 5.226 5.226 5.058 0.168 RESID 14 (E): C 176.295 176.295 175.846 0.449 RESID 14 (E): CA 55.243 55.243 55.346 -0.103 RESID 14 (E): CB 32.173 32.173 31.690 0.483 RESID 14 (E): H 8.492 8.492 8.579 -0.087 RESID 15 (G): N 105.005 105.005 107.246 -2.241 RESID 15 (G): C 170.393 170.393 171.841 -1.448 RESID 15 (G): CA 46.002 46.002 45.075 0.927 RESID 15 (G): H 8.454 8.454 8.859 -0.405 RESID 16 (A): N 120.909 120.909 121.314 -0.405 RESID 16 (A): HA 5.526 5.526 4.959 0.567 RESID 16 (A): C 176.834 176.834 175.529 1.305 RESID 16 (A): CA 49.644 49.644 50.228 -0.584 RESID 16 (A): CB 22.054 22.054 22.109 -0.055 RESID 16 (A): H 8.206 8.206 8.074 0.132 RESID 17 (V): N 122.567 122.567 124.917 -2.350 RESID 17 (V): HA 4.380 4.380 4.250 0.130 RESID 17 (V): C 178.099 178.099 175.143 2.956 RESID 17 (V): CA 63.608 63.608 62.495 1.113 RESID 17 (V): CB 32.105 32.105 33.110 -1.005 RESID 18 (T): N 120.937 120.937 124.899 -3.962 RESID 18 (T): HA 4.601 4.601 4.584 0.017 RESID 18 (T): C 175.312 175.312 173.844 1.468 RESID 18 (T): CA 61.517 61.517 61.064 0.453 RESID 18 (T): CB 69.814 69.814 69.414 0.400 RESID 19 (A): N 121.258 121.258 123.525 -2.267 RESID 19 (A): HA 4.458 4.458 4.683 -0.225 RESID 19 (A): C 174.703 174.703 174.885 -0.182 RESID 19 (A): CA 53.017 53.017 51.824 1.193 RESID 19 (A): CB 22.054 22.054 21.284 0.770 RESID 19 (A): H 7.716 7.716 7.665 0.051 RESID 20 (L): N 123.420 123.420 118.536 4.884 RESID 20 (L): HA 4.393 4.393 4.927 -0.534 RESID 20 (L): C 175.499 175.499 175.094 0.405 RESID 20 (L): CA 54.839 54.839 53.411 1.428 RESID 20 (L): CB 41.212 41.212 44.933 -3.721 RESID 20 (L): H 8.711 8.711 8.305 0.406 RESID 21 (L): N 124.718 124.718 123.474 1.244 RESID 21 (L): HA 4.714 4.714 4.852 -0.138 RESID 21 (L): C 174.328 174.328 176.006 -1.678 RESID 21 (L): CA 52.680 52.680 51.981 0.699 RESID 21 (L): CB 41.684 41.684 42.801 -1.117 RESID 21 (L): H 7.773 7.773 8.809 -1.036 RESID 22 (P): HA 4.380 4.380 4.308 0.072 RESID 22 (P): C 175.616 175.616 175.947 -0.331 RESID 22 (P): CA 62.529 62.529 63.854 -1.325 RESID 22 (P): CB 32.240 32.240 30.868 1.372 RESID 23 (A): N 120.693 120.693 120.342 0.351 RESID 23 (A): HA 4.302 4.302 4.360 -0.058 RESID 23 (A): C 176.178 176.178 176.780 -0.602 RESID 23 (A): CA 52.882 52.882 51.196 1.686 RESID 23 (A): CB 17.336 17.336 18.822 -1.486 RESID 23 (A): H 8.675 8.675 7.678 0.997 RESID 24 (A): N 115.540 115.540 120.056 -4.516 RESID 24 (A): HA 3.820 3.820 3.786 0.034 RESID 24 (A): C 175.546 175.546 175.590 -0.044 RESID 24 (A): CA 52.613 52.613 53.139 -0.526 RESID 24 (A): CB 16.590 16.590 16.980 -0.390 RESID 24 (A): H 8.381 8.381 7.817 0.564 RESID 25 (E): N 114.082 114.082 114.639 -0.557 RESID 25 (E): HA 5.148 5.148 5.097 0.051 RESID 25 (E): C 175.757 175.757 174.590 1.167 RESID 25 (E): CA 54.911 54.911 53.661 1.250 RESID 25 (E): CB 32.645 32.645 32.799 -0.154 RESID 25 (E): H 6.378 6.378 7.370 -0.992 RESID 26 (F): N 117.365 117.365 119.297 -1.932 RESID 26 (F): HA 4.979 4.979 4.830 0.149 RESID 26 (F): C 174.960 174.960 174.979 -0.019 RESID 26 (F): CA 56.862 56.862 56.922 -0.060 RESID 26 (F): CB 43.371 43.371 42.708 0.663 RESID 26 (F): H 8.950 8.950 8.899 0.051 RESID 27 (R): N 125.082 125.082 120.592 4.490 RESID 27 (R): HA 4.992 4.992 5.033 -0.041 RESID 27 (R): C 175.148 175.148 174.289 0.859 RESID 27 (R): CA 56.323 56.323 55.180 1.143 RESID 27 (R): CB 32.240 32.240 33.963 -1.723 RESID 27 (R): H 8.799 8.799 9.236 -0.437 RESID 28 (V): N 127.456 127.456 120.798 6.658 RESID 28 (V): HA 4.757 4.757 5.264 -0.507 RESID 28 (V): C 173.602 173.602 173.688 -0.086 RESID 28 (V): CA 60.303 60.303 59.093 1.210 RESID 28 (V): CB 35.681 35.681 35.639 0.042 RESID 29 (K): N 128.096 128.096 123.440 4.656 RESID 29 (K): HA 4.354 4.354 5.068 -0.714 RESID 29 (K): C 176.740 176.740 174.694 2.046 RESID 29 (K): CA 55.041 55.041 53.749 1.292 RESID 29 (K): CB 34.062 34.062 36.268 -2.206 RESID 29 (K): H 9.268 9.268 8.862 0.406 RESID 30 (L): N 129.600 129.600 123.553 6.047 RESID 30 (L): HA 4.653 4.653 4.545 0.108 RESID 30 (L): C 178.193 178.193 177.077 1.116 RESID 30 (L): CA 54.771 54.771 54.184 0.587 RESID 30 (L): CB 42.224 42.224 43.880 -1.656 RESID 30 (L): H 9.000 9.000 8.542 0.458 RESID 31 (D): N 120.478 120.478 122.706 -2.228 RESID 31 (D): HA 4.458 4.458 4.472 -0.014 RESID 31 (D): C 176.155 176.155 176.610 -0.455 RESID 31 (D): CA 55.918 55.918 56.628 -0.710 RESID 31 (D): CB 39.593 39.593 40.499 -0.906 RESID 31 (D): H 8.698 8.698 8.639 0.059 RESID 32 (N): N 115.450 115.450 117.188 -1.738 RESID 32 (N): HA 4.588 4.588 4.645 -0.057 RESID 32 (N): C 175.335 175.335 174.689 0.646 RESID 32 (N): CA 53.152 53.152 53.564 -0.412 RESID 32 (N): CB 37.367 37.367 38.553 -1.186 RESID 32 (N): H 7.680 7.680 8.116 -0.436 RESID 33 (E): N 111.790 111.790 114.533 -2.743 RESID 33 (E): HA 3.898 3.898 3.916 -0.018 RESID 33 (E): C 175.733 175.733 174.474 1.259 RESID 33 (E): CA 58.144 58.144 57.653 0.491 RESID 33 (E): CB 28.242 28.242 26.740 1.502 RESID 33 (E): H 8.097 8.097 7.867 0.230 RESID 34 (H): N 119.193 119.193 118.194 0.999 RESID 34 (H): HA 4.201 4.201 4.778 -0.577 RESID 34 (H): C 173.789 173.789 173.606 0.183 RESID 34 (H): CA 56.053 56.053 55.249 0.804 RESID 34 (H): CB 30.487 30.487 32.006 -1.519 RESID 34 (H): H 7.890 7.890 7.603 0.287 RESID 35 (E): HA 5.400 5.400 5.170 0.230 RESID 35 (E): C 175.944 175.944 175.392 0.552 RESID 35 (E): CA 55.109 55.109 54.860 0.249 RESID 35 (E): CB 32.308 32.308 31.267 1.041 RESID 36 (I): N 119.077 119.077 115.408 3.669 RESID 36 (I): HA 4.686 4.686 4.893 -0.207 RESID 36 (I): C 173.790 173.790 174.824 -1.034 RESID 36 (I): CA 59.156 59.156 59.416 -0.260 RESID 36 (I): CB 42.696 42.696 42.047 0.649 RESID 37 (I): N 122.787 122.787 118.596 4.191 RESID 37 (I): HA 4.778 4.778 4.560 0.218 RESID 37 (I): C 177.057 177.057 175.735 1.322 RESID 37 (I): CA 59.723 59.723 60.531 -0.808 RESID 37 (I): CB 37.949 37.949 39.937 -1.988 RESID 38 (C): N 122.357 122.357 123.061 -0.704 RESID 38 (C): HA 5.708 5.708 5.520 0.188 RESID 38 (C): C 174.258 174.258 173.650 0.608 RESID 38 (C): CA 56.930 56.930 57.095 -0.165 RESID 38 (C): CB 33.252 33.252 31.570 1.681 RESID 38 (C): H 9.512 9.512 9.278 0.234 RESID 39 (H): N 117.101 117.101 116.217 0.884 RESID 39 (H): HA 5.526 5.526 5.106 0.420 RESID 39 (H): C 174.516 174.516 173.222 1.294 RESID 39 (H): CA 54.097 54.097 54.513 -0.416 RESID 39 (H): CB 31.701 31.701 32.039 -0.338 RESID 39 (H): H 7.597 7.597 9.411 -1.814 RESID 40 (V): N 117.923 117.923 115.874 2.049 RESID 40 (V): HA 4.614 4.614 4.234 0.380 RESID 40 (V): C 175.804 175.804 174.768 1.036 RESID 40 (V): CA 61.382 61.382 62.250 -0.868 RESID 40 (V): CB 33.396 33.396 32.596 0.800 RESID 41 (S): N 119.242 119.242 118.808 0.434 RESID 41 (S): HA 4.550 4.550 4.735 -0.185 RESID 41 (S): C 174.656 174.656 175.621 -0.965 RESID 41 (S): CA 58.126 58.126 56.613 1.513 RESID 41 (S): CB 63.470 63.470 65.357 -1.887 RESID 41 (S): H 8.341 8.341 7.917 0.424 RESID 42 (G): N 110.569 110.569 110.596 -0.027 RESID 42 (G): C 173.829 173.829 175.506 -1.677 RESID 42 (G): CA 45.257 45.257 47.203 -1.946 RESID 42 (G): H 8.380 8.380 8.707 -0.327 RESID 43 (K): HA 3.977 3.977 4.055 -0.078 RESID 43 (K): C 179.363 179.363 178.608 0.755 RESID 43 (K): CA 59.628 59.628 59.028 0.600 RESID 43 (K): CB 32.510 32.510 32.384 0.126 RESID 44 (V): N 120.404 120.404 118.730 1.674 RESID 44 (V): HA 3.661 3.661 3.706 -0.045 RESID 44 (V): C 179.785 179.785 178.955 0.830 RESID 44 (V): CA 65.425 65.425 65.911 -0.486 RESID 44 (V): CB 31.500 31.500 30.908 0.592 RESID 45 (R): N 123.687 123.687 119.826 3.861 RESID 45 (R): HA 4.054 4.054 4.076 -0.022 RESID 45 (R): C 179.504 179.504 177.811 1.693 RESID 45 (R): CA 59.669 59.669 58.942 0.727 RESID 45 (R): CB 30.417 30.417 30.287 0.130 RESID 45 (R): H 8.608 8.608 8.078 0.530 RESID 46 (R): N 118.506 118.506 115.579 2.927 RESID 46 (R): HA 4.148 4.148 4.306 -0.158 RESID 46 (R): C 177.396 177.396 177.217 0.179 RESID 46 (R): CA 58.481 58.481 57.410 1.071 RESID 46 (R): CB 30.554 30.554 30.013 0.541 RESID 46 (R): H 8.474 8.474 7.457 1.017 RESID 47 (S): N 114.263 114.263 113.587 0.676 RESID 47 (S): HA 4.393 4.393 4.377 0.016 RESID 47 (S): C 174.070 174.070 174.837 -0.767 RESID 47 (S): CA 59.696 59.696 59.411 0.285 RESID 47 (S): CB 64.013 64.013 63.467 0.546 RESID 47 (S): H 7.645 7.645 7.737 -0.092 RESID 48 (K): N 115.405 115.405 118.154 -2.749 RESID 48 (K): HA 3.990 3.990 4.016 -0.026 RESID 48 (K): C 175.804 175.804 175.931 -0.127 RESID 48 (K): CA 57.537 57.537 57.037 0.500 RESID 48 (K): CB 29.947 29.947 30.370 -0.423 RESID 48 (K): H 7.821 7.821 7.979 -0.158 RESID 49 (I): N 117.265 117.265 115.944 1.321 RESID 49 (I): HA 4.041 4.041 4.159 -0.118 RESID 49 (I): C 175.125 175.125 176.101 -0.976 RESID 49 (I): CA 61.315 61.315 60.439 0.876 RESID 49 (I): CB 38.919 38.919 38.650 0.269 RESID 50 (R): N 126.687 126.687 123.048 3.639 RESID 50 (R): HA 4.471 4.471 4.592 -0.121 RESID 50 (R): C 175.007 175.007 175.130 -0.123 RESID 50 (R): CA 55.176 55.176 55.357 -0.181 RESID 50 (R): CB 31.026 31.026 30.527 0.498 RESID 50 (R): H 8.437 8.437 8.444 -0.007 RESID 51 (I): N 127.722 127.722 127.403 0.319 RESID 51 (I): HA 4.276 4.276 4.034 0.242 RESID 51 (I): C 174.726 174.726 175.422 -0.696 RESID 51 (I): CA 60.235 60.235 60.982 -0.747 RESID 51 (I): CB 37.772 37.772 37.664 0.108 RESID 52 (I): N 121.888 121.888 123.586 -1.698 RESID 52 (I): HA 4.781 4.781 4.536 0.245 RESID 52 (I): C 175.733 175.733 175.050 0.683 RESID 52 (I): CA 59.021 59.021 59.039 -0.018 RESID 52 (I): CB 42.089 42.089 40.319 1.770 RESID 53 (I): N 119.363 119.363 123.458 -4.095 RESID 53 (I): HA 3.338 3.338 3.802 -0.464 RESID 53 (I): C 177.021 177.021 176.930 0.091 RESID 53 (I): CA 64.274 64.274 62.481 1.793 RESID 53 (I): CB 37.256 37.256 37.893 -0.637 RESID 54 (G): N 116.136 116.136 115.623 0.513 RESID 54 (G): C 174.844 174.844 173.456 1.388 RESID 54 (G): CA 45.188 45.188 44.827 0.361 RESID 54 (G): H 8.853 8.853 8.867 -0.014 RESID 55 (D): N 121.946 121.946 120.837 1.109 RESID 55 (D): HA 4.588 4.588 4.732 -0.144 RESID 55 (D): C 175.804 175.804 175.483 0.321 RESID 55 (D): CA 55.200 55.200 52.739 2.461 RESID 55 (D): CB 41.048 41.048 42.482 -1.434 RESID 55 (D): H 8.054 8.054 7.568 0.486 RESID 56 (R): N 120.974 120.974 120.722 0.252 RESID 56 (R): HA 5.200 5.200 4.668 0.532 RESID 56 (R): C 176.483 176.483 176.358 0.125 RESID 56 (R): CA 54.097 54.097 55.487 -1.390 RESID 56 (R): CB 30.689 30.689 29.960 0.729 RESID 56 (R): H 8.766 8.766 8.505 0.261 RESID 57 (V): N 114.943 114.943 117.142 -2.199 RESID 57 (V): HA 4.965 4.965 4.496 0.469 RESID 57 (V): C 172.243 172.243 173.415 -1.172 RESID 57 (V): CA 58.077 58.077 59.987 -1.911 RESID 57 (V): CB 36.288 36.288 35.733 0.555 RESID 58 (L): N 122.410 122.410 123.208 -0.798 RESID 58 (L): HA 4.731 4.731 4.756 -0.025 RESID 58 (L): C 174.773 174.773 174.364 0.409 RESID 58 (L): CA 53.085 53.085 53.776 -0.691 RESID 58 (L): CB 45.788 45.788 44.353 1.435 RESID 58 (L): H 8.382 8.382 8.388 -0.006 RESID 59 (V): N 127.937 127.937 126.951 0.986 RESID 59 (V): HA 4.744 4.744 4.868 -0.124 RESID 59 (V): C 174.141 174.141 173.417 0.724 RESID 59 (V): CA 60.279 60.279 60.032 0.246 RESID 59 (V): CB 34.399 34.399 35.158 -0.759 RESID 60 (E): N 124.832 124.832 130.490 -5.658 RESID 60 (E): HA 5.304 5.304 4.770 0.534 RESID 60 (E): C 176.155 176.155 174.730 1.425 RESID 60 (E): CA 54.164 54.164 54.861 -0.697 RESID 60 (E): CB 33.803 33.803 31.615 2.188 RESID 60 (E): H 9.142 9.142 9.099 0.043 RESID 61 (M): N 124.187 124.187 123.843 0.344 RESID 61 (M): HA 4.899 4.899 5.082 -0.183 RESID 61 (M): C 173.953 173.953 173.521 0.432 RESID 61 (M): CA 54.232 54.232 53.663 0.569 RESID 61 (M): CB 37.256 37.256 37.046 0.210 RESID 61 (M): H 8.984 8.984 8.344 0.640 RESID 62 (S): N 116.623 116.623 116.709 -0.086 RESID 62 (S): HA 4.263 4.263 4.727 -0.464 RESID 62 (S): C 176.413 176.413 174.451 1.962 RESID 62 (S): CA 56.893 56.893 58.187 -1.294 RESID 62 (S): CB 65.362 65.362 64.396 0.966 RESID 62 (S): H 9.167 9.167 8.690 0.477 RESID 63 (I): N 121.187 121.187 122.533 -1.346 RESID 63 (I): HA 3.989 3.989 3.985 0.004 RESID 63 (I): C 176.623 176.623 177.150 -0.527 RESID 63 (I): CA 63.878 63.878 59.566 4.312 RESID 63 (I): CB 38.244 38.244 36.619 1.625 RESID 64 (Y): N 120.214 120.214 119.370 0.844 RESID 64 (Y): HA 4.432 4.432 4.151 0.281 RESID 64 (Y): C 177.092 177.092 176.760 0.332 RESID 64 (Y): CA 59.156 59.156 60.834 -1.678 RESID 64 (Y): CB 38.109 38.109 38.462 -0.353 RESID 64 (Y): H 7.762 7.762 8.101 -0.339 RESID 65 (D): N 121.338 121.338 114.565 6.773 RESID 65 (D): HA 4.495 4.495 4.683 -0.188 RESID 65 (D): C 177.349 177.349 178.232 -0.883 RESID 65 (D): CA 55.243 55.243 54.423 0.820 RESID 65 (D): CB 40.538 40.538 41.337 -0.799 RESID 65 (D): H 7.798 7.798 8.226 -0.428 RESID 66 (R): N 121.118 121.118 120.650 0.468 RESID 66 (R): HA 4.069 4.069 4.224 -0.155 RESID 66 (R): C 178.448 178.448 177.374 1.074 RESID 66 (R): CA 58.401 58.401 58.750 -0.349 RESID 66 (R): CB 30.184 30.184 29.512 0.672 RESID 66 (R): H 8.382 8.382 8.576 -0.194 RESID 67 (N): N 117.334 117.334 118.093 -0.759 RESID 67 (N): HA 4.601 4.601 5.214 -0.613 RESID 67 (N): C 175.288 175.288 175.116 0.172 RESID 67 (N): CA 54.097 54.097 55.073 -0.976 RESID 67 (N): CB 38.514 38.514 38.216 0.298 RESID 67 (N): H 8.194 8.194 8.559 -0.365 RESID 68 (A): N 122.187 122.187 119.593 2.594 RESID 68 (A): HA 4.575 4.575 4.320 0.255 RESID 68 (A): C 176.272 176.272 177.879 -1.607 RESID 68 (A): CA 52.478 52.478 53.516 -1.038 RESID 68 (A): CB 19.086 19.086 18.761 0.325 RESID 68 (A): H 7.658 7.658 7.503 0.155 RESID 69 (K): N 116.931 116.931 116.198 0.733 RESID 69 (K): HA 4.197 4.197 4.382 -0.185 RESID 69 (K): C 176.085 176.085 176.097 -0.012 RESID 69 (K): CA 56.728 56.728 57.478 -0.750 RESID 69 (K): CB 31.566 31.566 34.345 -2.779 RESID 69 (K): H 8.255 8.255 7.614 0.641 RESID 70 (K): N 119.854 119.854 119.278 0.576 RESID 70 (K): HA 5.526 5.526 5.539 -0.013 RESID 70 (K): C 175.171 175.171 176.181 -1.010 RESID 70 (K): CA 54.704 54.704 54.739 -0.035 RESID 70 (K): CB 36.850 36.850 35.577 1.273 RESID 70 (K): H 8.182 8.182 7.938 0.244 RESID 71 (G): N 103.604 103.604 110.202 -6.598 RESID 71 (G): C 171.541 171.541 172.493 -0.952 RESID 71 (G): CA 45.462 45.462 43.187 2.275 RESID 71 (G): H 7.780 7.780 8.255 -0.475 RESID 72 (R): N 119.187 119.187 119.064 0.123 RESID 72 (R): HA 4.861 4.861 5.474 -0.613 RESID 72 (R): C 175.570 175.570 175.253 0.317 RESID 72 (R): CA 53.624 53.624 54.562 -0.938 RESID 72 (R): CB 34.129 34.129 31.979 2.150 RESID 72 (R): H 8.007 8.007 8.522 -0.515 RESID 73 (I): N 125.721 125.721 125.124 0.597 RESID 73 (I): HA 4.263 4.263 5.073 -0.810 RESID 73 (I): C 175.312 175.312 173.827 1.485 RESID 73 (I): CA 62.259 62.259 58.768 3.491 RESID 73 (I): CB 39.423 39.423 41.350 -1.927 RESID 74 (I): N 120.540 120.540 127.085 -6.545 RESID 74 (I): HA 4.596 4.596 4.237 0.359 RESID 74 (I): C 176.249 176.249 173.854 2.395 RESID 74 (I): CA 60.910 60.910 60.775 0.135 RESID 74 (I): CB 39.863 39.863 40.475 -0.612 RESID 75 (R): N 118.582 118.582 116.703 1.879 RESID 75 (R): HA 4.289 4.289 4.248 0.041 RESID 75 (R): C 173.883 173.883 174.090 -0.207 RESID 75 (R): CA 56.390 56.390 55.438 0.952 RESID 75 (R): CB 34.669 34.669 32.115 2.554 RESID 75 (R): H 7.397 7.397 7.739 -0.342 RESID 76 (R): N 125.606 125.606 121.522 4.084 RESID 76 (R): HA 4.609 4.609 4.283 0.326 RESID 76 (R): C 175.312 175.312 176.067 -0.755 RESID 76 (R): CA 55.810 55.810 55.782 0.028 RESID 76 (R): CB 31.094 31.094 30.780 0.314 RESID 76 (R): H 9.094 9.094 8.240 0.854 RESID 77 (L): N 128.575 128.575 123.585 4.990 RESID 77 (L): HA 4.372 4.372 4.262 0.110 RESID 77 (L): C 176.225 176.225 176.893 -0.668 RESID 77 (L): CA 54.704 54.704 54.868 -0.164 RESID 77 (L): CB 42.292 42.292 42.686 -0.394 RESID 77 (L): H 8.742 8.742 8.296 0.446 RESID 78 (K): N 119.592 119.592 121.821 -2.229 RESID 78 (K): HA 4.302 4.302 4.167 0.135 RESID 78 (K): C 176.296 176.296 177.197 -0.901 RESID 78 (K): CA 56.390 56.390 56.477 -0.087 RESID 78 (K): CB 33.994 33.994 31.478 2.516 RESID 78 (K): H 8.090 8.090 8.401 -0.311 RESID 79 (G): N 110.854 110.854 113.265 -2.411 RESID 79 (G): C 174.328 174.328 174.032 0.296 RESID 79 (G): CA 44.990 44.990 44.760 0.230 RESID 79 (G): H 8.520 8.520 8.121 0.399 RESID 80 (T): N 114.187 114.187 108.850 5.337 RESID 80 (T): HA 4.237 4.237 4.009 0.228 RESID 80 (T): C 175.054 175.054 174.955 0.099 RESID 80 (T): CA 62.242 62.242 63.095 -0.853 RESID 80 (T): CB 69.826 69.826 67.529 2.297 RESID 81 (S): N 117.958 117.958 113.563 4.395 RESID 81 (S): HA 4.449 4.449 4.174 0.275 RESID 81 (S): C 174.703 174.703 175.355 -0.652 RESID 81 (S): CA 58.481 58.481 60.107 -1.626 RESID 81 (S): CB 63.338 63.338 63.045 0.293 RESID 81 (S): H 8.474 8.474 8.098 0.376 RESID 82 (D): HA 4.280 4.280 4.445 -0.165 RESID 82 (D): C 177.115 177.115 176.475 0.640 RESID 82 (D): CA 55.176 55.176 55.622 -0.446 RESID 82 (D): CB 42.359 42.359 41.159 1.200 RESID 83 (R): N 121.531 121.531 114.956 6.575 RESID 83 (R): HA 4.346 4.346 4.265 0.081 RESID 83 (R): C 176.342 176.342 175.223 1.119 RESID 83 (R): CA 56.053 56.053 56.792 -0.739 RESID 83 (R): CB 30.891 30.891 30.655 0.236 RESID 83 (R): H 8.259 8.259 8.050 0.209 RESID 84 (T): N 116.462 116.462 113.972 2.490 RESID 84 (T): HA 4.333 4.333 4.396 -0.063 RESID 84 (T): C 174.445 174.445 174.798 -0.353 RESID 84 (T): CA 62.254 62.254 61.845 0.409 RESID 84 (T): CB 69.833 69.833 70.348 -0.515 RESID 85 (I): N 123.762 123.762 117.700 6.062 RESID 85 (I): HA 4.188 4.188 3.904 0.284 RESID 85 (I): C 176.155 176.155 175.558 0.597 RESID 85 (I): CA 61.112 61.112 62.357 -1.245 RESID 85 (I): CB 38.919 38.919 35.768 3.151 RESID 86 (S): N 120.214 120.214 113.478 6.736 RESID 86 (S): HA 4.451 4.451 4.378 0.073 RESID 86 (S): C 174.586 174.586 174.800 -0.214 RESID 86 (S): CA 58.212 58.212 58.416 -0.204 RESID 86 (S): CB 63.271 63.271 63.943 -0.672 RESID 86 (S): H 8.377 8.377 7.946 0.431 N HA C CA CB H RESID 3 (K): 3.211 -0.403 0.677 0.739 1.906 0.396 RESID 4 (D): -0.821 -0.394 -0.820 -1.518 -0.574 -0.428 RESID 5 (E): 1.309 0.148 -0.360 -1.849 1.060 -0.286 RESID 6 (K): 3.015 -0.218 1.400 1.409 1.527 0.108 RESID 7 (S): -1.561 -0.022 -0.016 -1.878 -0.211 -0.327 RESID 8 (K): 2.320 -0.142 1.495 0.950 0.141 0.161 RESID 9 (T): -8.851 -0.141 -0.001 -0.234 0.868 ----- RESID 10 (L): 1.126 0.096 1.236 0.274 -0.454 0.013 RESID 11 (F): 0.020 -0.058 -0.445 -1.011 -1.615 -0.283 RESID 12 (E): -7.252 0.855 1.706 -0.928 0.888 0.138 RESID 13 (V): -4.542 0.181 -0.588 -0.088 -0.196 ----- RESID 14 (E): -0.968 0.168 0.449 -0.103 0.483 -0.087 RESID 15 (G): -2.241 ----- -1.448 0.927 ----- -0.405 RESID 16 (A): -0.405 0.567 1.305 -0.584 -0.055 0.132 RESID 17 (V): -2.350 0.130 2.956 1.113 -1.005 ----- RESID 18 (T): -3.962 0.017 1.468 0.453 0.400 ----- RESID 19 (A): -2.267 -0.225 -0.182 1.193 0.770 0.051 RESID 20 (L): 4.884 -0.534 0.405 1.428 -3.721 0.406 RESID 21 (L): 1.244 -0.138 -1.678 0.699 -1.117 -1.036 RESID 22 (P): ----- 0.072 -0.331 -1.325 1.372 ----- RESID 23 (A): 0.351 -0.058 -0.602 1.686 -1.486 0.997 RESID 24 (A): -4.516 0.034 -0.044 -0.526 -0.390 0.564 RESID 25 (E): -0.557 0.051 1.167 1.250 -0.154 -0.992 RESID 26 (F): -1.932 0.149 -0.019 -0.060 0.663 0.051 RESID 27 (R): 4.490 -0.041 0.859 1.143 -1.723 -0.437 RESID 28 (V): 6.658 -0.507 -0.086 1.210 0.042 ----- RESID 29 (K): 4.656 -0.714 2.046 1.292 -2.206 0.406 RESID 30 (L): 6.047 0.108 1.116 0.587 -1.656 0.458 RESID 31 (D): -2.228 -0.014 -0.455 -0.710 -0.906 0.059 RESID 32 (N): -1.738 -0.057 0.646 -0.412 -1.186 -0.436 RESID 33 (E): -2.743 -0.018 1.259 0.491 1.502 0.230 RESID 34 (H): 0.999 -0.577 0.183 0.804 -1.519 0.287 RESID 35 (E): ----- 0.230 0.552 0.249 1.041 ----- RESID 36 (I): 3.669 -0.207 -1.034 -0.260 0.649 ----- RESID 37 (I): 4.191 0.218 1.322 -0.808 -1.988 ----- RESID 38 (C): -0.704 0.188 0.608 -0.165 1.681 0.234 RESID 39 (H): 0.884 0.420 1.294 -0.416 -0.338 -1.814 RESID 40 (V): 2.049 0.380 1.036 -0.868 0.800 ----- RESID 41 (S): 0.434 -0.185 -0.965 1.513 -1.887 0.424 RESID 42 (G): -0.027 ----- -1.677 -1.946 ----- -0.327 RESID 43 (K): ----- -0.078 0.755 0.600 0.126 ----- RESID 44 (V): 1.674 -0.045 0.830 -0.486 0.592 ----- RESID 45 (R): 3.861 -0.022 1.693 0.727 0.130 0.530 RESID 46 (R): 2.927 -0.158 0.179 1.071 0.541 1.017 RESID 47 (S): 0.676 0.016 -0.767 0.285 0.546 -0.092 RESID 48 (K): -2.749 -0.026 -0.127 0.500 -0.423 -0.158 RESID 49 (I): 1.321 -0.118 -0.976 0.876 0.269 ----- RESID 50 (R): 3.639 -0.121 -0.123 -0.181 0.498 -0.007 RESID 51 (I): 0.319 0.242 -0.696 -0.747 0.108 ----- RESID 52 (I): -1.698 0.245 0.683 -0.018 1.770 ----- RESID 53 (I): -4.095 -0.464 0.091 1.793 -0.637 ----- RESID 54 (G): 0.513 ----- 1.388 0.361 ----- -0.014 RESID 55 (D): 1.109 -0.144 0.321 2.461 -1.434 0.486 RESID 56 (R): 0.252 0.532 0.125 -1.390 0.729 0.261 RESID 57 (V): -2.199 0.469 -1.172 -1.911 0.555 ----- RESID 58 (L): -0.798 -0.025 0.409 -0.691 1.435 -0.006 RESID 59 (V): 0.986 -0.124 0.724 0.246 -0.759 ----- RESID 60 (E): -5.658 0.534 1.425 -0.697 2.188 0.043 RESID 61 (M): 0.344 -0.183 0.432 0.569 0.210 0.640 RESID 62 (S): -0.086 -0.464 1.962 -1.294 0.966 0.477 RESID 63 (I): -1.346 0.004 -0.527 4.312 1.625 ----- RESID 64 (Y): 0.844 0.281 0.332 -1.678 -0.353 -0.339 RESID 65 (D): 6.773 -0.188 -0.883 0.820 -0.799 -0.428 RESID 66 (R): 0.468 -0.155 1.074 -0.349 0.672 -0.194 RESID 67 (N): -0.759 -0.613 0.172 -0.976 0.298 -0.365 RESID 68 (A): 2.594 0.255 -1.607 -1.038 0.325 0.155 RESID 69 (K): 0.733 -0.185 -0.012 -0.750 -2.779 0.641 RESID 70 (K): 0.576 -0.013 -1.010 -0.035 1.273 0.244 RESID 71 (G): -6.598 ----- -0.952 2.275 ----- -0.475 RESID 72 (R): 0.123 -0.613 0.317 -0.938 2.150 -0.515 RESID 73 (I): 0.597 -0.810 1.485 3.491 -1.927 ----- RESID 74 (I): -6.545 0.359 2.395 0.135 -0.612 ----- RESID 75 (R): 1.879 0.041 -0.207 0.952 2.554 -0.342 RESID 76 (R): 4.084 0.326 -0.755 0.028 0.314 0.854 RESID 77 (L): 4.990 0.110 -0.668 -0.164 -0.394 0.446 RESID 78 (K): -2.229 0.135 -0.901 -0.087 2.516 -0.311 RESID 79 (G): -2.411 ----- 0.296 0.230 ----- 0.399 RESID 80 (T): 5.337 0.228 0.099 -0.853 2.297 ----- RESID 81 (S): 4.395 0.275 -0.652 -1.626 0.293 0.376 RESID 82 (D): ----- -0.165 0.640 -0.446 1.200 ----- RESID 83 (R): 6.575 0.081 1.119 -0.739 0.236 0.209 RESID 84 (T): 2.490 -0.063 -0.353 0.409 -0.515 ----- RESID 85 (I): 6.062 0.284 0.597 -1.245 3.151 ----- RESID 86 (S): 6.736 0.073 -0.214 -0.204 -0.672 0.431 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 81 Average Difference: -0.509 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 90 Average Difference: 0.002 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 85 Average Difference: -0.252 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 85 Average Difference: -0.070 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 80 Average Difference: -0.132 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 59 Average Difference: -0.038 +/- 0.496 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 124.850 -2.663 RESID 2 (V): HA 4.091 4.091 4.105 -0.014 RESID 2 (V): C 175.921 175.921 175.935 -0.014 RESID 2 (V): CA 62.057 62.057 62.444 -0.387 RESID 2 (V): CB 32.848 32.848 31.904 0.944 RESID 3 (K): N 125.437 125.437 130.199 -4.762 RESID 3 (K): HA 4.289 4.289 4.681 -0.392 RESID 3 (K): C 176.155 176.155 175.260 0.895 RESID 3 (K): CA 56.323 56.323 56.154 0.169 RESID 3 (K): CB 33.320 33.320 32.767 0.553 RESID 3 (K): H 8.396 8.396 8.624 -0.228 RESID 4 (D): N 121.937 121.937 120.456 1.481 RESID 4 (D): HA 4.289 4.289 4.894 -0.605 RESID 4 (D): C 176.319 176.319 177.485 -1.166 RESID 4 (D): CA 54.029 54.029 55.044 -1.015 RESID 4 (D): CB 41.280 41.280 41.683 -0.403 RESID 4 (D): H 8.325 8.325 8.488 -0.163 RESID 5 (E): N 122.369 122.369 122.178 0.191 RESID 5 (E): HA 4.250 4.250 4.117 0.133 RESID 5 (E): C 177.045 177.045 177.199 -0.154 RESID 5 (E): CA 56.930 56.930 58.713 -1.783 RESID 5 (E): CB 30.554 30.554 29.374 1.180 RESID 5 (E): H 8.464 8.464 8.708 -0.244 RESID 6 (K): N 121.437 121.437 116.901 4.536 RESID 6 (K): HA 4.282 4.282 4.448 -0.166 RESID 6 (K): C 177.185 177.185 175.323 1.862 RESID 6 (K): CA 56.930 56.930 55.476 1.454 RESID 6 (K): CB 32.713 32.713 32.381 0.332 RESID 6 (K): H 8.390 8.390 8.108 0.282 RESID 7 (S): N 115.822 115.822 112.052 3.770 RESID 7 (S): HA 4.396 4.396 4.790 -0.394 RESID 7 (S): C 174.609 174.609 174.738 -0.129 RESID 7 (S): CA 58.684 58.684 57.594 1.090 RESID 7 (S): CB 63.608 63.608 63.487 0.121 RESID 7 (S): H 8.205 8.205 7.738 0.467 RESID 8 (K): N 122.643 122.643 120.472 2.171 RESID 8 (K): HA 4.407 4.407 4.301 0.106 RESID 8 (K): C 176.694 176.694 176.410 0.284 RESID 8 (K): CA 56.390 56.390 57.032 -0.642 RESID 8 (K): CB 33.185 33.185 32.275 0.910 RESID 8 (K): H 8.201 8.201 8.488 -0.287 RESID 9 (T): N 113.900 113.900 114.372 -0.472 RESID 9 (T): HA 4.341 4.341 4.443 -0.102 RESID 9 (T): C 173.438 173.438 172.894 0.544 RESID 9 (T): CA 62.529 62.529 61.706 0.823 RESID 9 (T): CB 69.342 69.342 67.399 1.943 RESID 10 (L): N 124.082 124.082 121.796 2.286 RESID 10 (L): HA 4.858 4.858 4.787 0.071 RESID 10 (L): C 175.804 175.804 174.413 1.391 RESID 10 (L): CA 53.759 53.759 53.398 0.361 RESID 10 (L): CB 44.653 44.653 45.046 -0.393 RESID 10 (L): H 7.786 7.786 7.572 0.214 RESID 11 (F): N 120.942 120.942 120.084 0.858 RESID 11 (F): HA 4.862 4.862 4.888 -0.026 RESID 11 (F): C 173.578 173.578 173.847 -0.269 RESID 11 (F): CA 56.120 56.120 56.889 -0.769 RESID 11 (F): CB 41.212 41.212 43.280 -2.068 RESID 11 (F): H 8.889 8.889 8.889 -0.000 RESID 12 (E): N 119.958 119.958 124.771 -4.813 RESID 12 (E): HA 5.539 5.539 4.913 0.626 RESID 12 (E): C 176.295 176.295 175.148 1.147 RESID 12 (E): CA 54.501 54.501 55.085 -0.584 RESID 12 (E): CB 31.768 31.768 31.001 0.767 RESID 12 (E): H 8.285 8.285 7.792 0.493 RESID 13 (V): N 120.742 120.742 125.632 -4.890 RESID 13 (V): HA 4.570 4.570 4.457 0.113 RESID 13 (V): C 173.415 173.415 174.921 -1.506 RESID 13 (V): CA 59.696 59.696 60.816 -1.120 RESID 13 (V): CB 36.018 36.018 34.749 1.268 RESID 14 (E): N 122.848 122.848 125.328 -2.480 RESID 14 (E): HA 5.226 5.226 4.862 0.364 RESID 14 (E): C 176.295 176.295 176.022 0.273 RESID 14 (E): CA 55.243 55.243 55.934 -0.691 RESID 14 (E): CB 32.173 32.173 30.899 1.274 RESID 14 (E): H 8.492 8.492 8.870 -0.378 RESID 15 (G): N 105.005 105.005 111.152 -6.147 RESID 15 (G): C 170.393 170.393 172.404 -2.011 RESID 15 (G): CA 46.002 46.002 45.347 0.655 RESID 15 (G): H 8.454 8.454 8.858 -0.404 RESID 16 (A): N 120.909 120.909 126.399 -5.490 RESID 16 (A): HA 5.526 5.526 4.995 0.531 RESID 16 (A): C 176.834 176.834 176.370 0.464 RESID 16 (A): CA 49.644 49.644 50.524 -0.880 RESID 16 (A): CB 22.054 22.054 21.042 1.012 RESID 16 (A): H 8.206 8.206 8.613 -0.407 RESID 17 (V): N 122.567 122.567 119.496 3.071 RESID 17 (V): HA 4.380 4.380 4.090 0.290 RESID 17 (V): C 178.099 178.099 175.930 2.169 RESID 17 (V): CA 63.608 63.608 63.200 0.408 RESID 17 (V): CB 32.105 32.105 32.826 -0.721 RESID 18 (T): N 120.937 120.937 124.650 -3.713 RESID 18 (T): HA 4.601 4.601 4.495 0.106 RESID 18 (T): C 175.312 175.312 173.557 1.755 RESID 18 (T): CA 61.517 61.517 61.876 -0.359 RESID 18 (T): CB 69.814 69.814 70.246 -0.432 RESID 19 (A): N 121.258 121.258 122.759 -1.501 RESID 19 (A): HA 4.458 4.458 4.681 -0.223 RESID 19 (A): C 174.703 174.703 174.612 0.091 RESID 19 (A): CA 53.017 53.017 51.789 1.228 RESID 19 (A): CB 22.054 22.054 21.310 0.744 RESID 19 (A): H 7.716 7.716 7.997 -0.281 RESID 20 (L): N 123.420 123.420 116.665 6.755 RESID 20 (L): HA 4.393 4.393 4.921 -0.528 RESID 20 (L): C 175.499 175.499 174.539 0.960 RESID 20 (L): CA 54.839 54.839 53.478 1.361 RESID 20 (L): CB 41.212 41.212 45.849 -4.637 RESID 20 (L): H 8.711 8.711 8.293 0.418 RESID 21 (L): N 124.718 124.718 122.062 2.656 RESID 21 (L): HA 4.714 4.714 4.982 -0.268 RESID 21 (L): C 174.328 174.328 174.692 -0.364 RESID 21 (L): CA 52.680 52.680 51.223 1.457 RESID 21 (L): CB 41.684 41.684 44.856 -3.172 RESID 21 (L): H 7.773 7.773 8.506 -0.733 RESID 22 (P): HA 4.380 4.380 4.321 0.059 RESID 22 (P): C 175.616 175.616 175.777 -0.161 RESID 22 (P): CA 62.529 62.529 64.274 -1.745 RESID 22 (P): CB 32.240 32.240 30.938 1.302 RESID 23 (A): N 120.693 120.693 120.118 0.575 RESID 23 (A): HA 4.302 4.302 4.351 -0.049 RESID 23 (A): C 176.178 176.178 176.703 -0.525 RESID 23 (A): CA 52.882 52.882 51.291 1.591 RESID 23 (A): CB 17.336 17.336 18.317 -0.981 RESID 23 (A): H 8.675 8.675 7.578 1.097 RESID 24 (A): N 115.540 115.540 120.373 -4.833 RESID 24 (A): HA 3.820 3.820 3.741 0.079 RESID 24 (A): C 175.546 175.546 176.160 -0.614 RESID 24 (A): CA 52.613 52.613 52.782 -0.169 RESID 24 (A): CB 16.590 16.590 17.389 -0.799 RESID 24 (A): H 8.381 8.381 8.052 0.329 RESID 25 (E): N 114.082 114.082 117.822 -3.740 RESID 25 (E): HA 5.148 5.148 4.971 0.177 RESID 25 (E): C 175.757 175.757 174.449 1.308 RESID 25 (E): CA 54.911 54.911 54.103 0.808 RESID 25 (E): CB 32.645 32.645 32.263 0.382 RESID 25 (E): H 6.378 6.378 7.444 -1.066 RESID 26 (F): N 117.365 117.365 124.185 -6.820 RESID 26 (F): HA 4.979 4.979 4.863 0.116 RESID 26 (F): C 174.960 174.960 174.452 0.508 RESID 26 (F): CA 56.862 56.862 57.012 -0.150 RESID 26 (F): CB 43.371 43.371 42.285 1.087 RESID 26 (F): H 8.950 8.950 9.296 -0.346 RESID 27 (R): N 125.082 125.082 123.538 1.544 RESID 27 (R): HA 4.992 4.992 5.343 -0.351 RESID 27 (R): C 175.148 175.148 175.477 -0.329 RESID 27 (R): CA 56.323 56.323 54.934 1.389 RESID 27 (R): CB 32.240 32.240 31.805 0.435 RESID 27 (R): H 8.799 8.799 9.262 -0.463 RESID 28 (V): N 127.456 127.456 120.623 6.833 RESID 28 (V): HA 4.757 4.757 4.862 -0.105 RESID 28 (V): C 173.602 173.602 174.342 -0.740 RESID 28 (V): CA 60.303 60.303 59.901 0.402 RESID 28 (V): CB 35.681 35.681 34.484 1.197 RESID 29 (K): N 128.096 128.096 121.869 6.227 RESID 29 (K): HA 4.354 4.354 5.081 -0.727 RESID 29 (K): C 176.740 176.740 174.689 2.051 RESID 29 (K): CA 55.041 55.041 53.705 1.336 RESID 29 (K): CB 34.062 34.062 34.970 -0.908 RESID 29 (K): H 9.268 9.268 8.722 0.546 RESID 30 (L): N 129.600 129.600 125.121 4.479 RESID 30 (L): HA 4.653 4.653 4.489 0.164 RESID 30 (L): C 178.193 178.193 177.685 0.508 RESID 30 (L): CA 54.771 54.771 55.068 -0.297 RESID 30 (L): CB 42.224 42.224 43.915 -1.691 RESID 30 (L): H 9.000 9.000 8.893 0.107 RESID 31 (D): N 120.478 120.478 123.799 -3.321 RESID 31 (D): HA 4.458 4.458 4.429 0.029 RESID 31 (D): C 176.155 176.155 176.206 -0.051 RESID 31 (D): CA 55.918 55.918 56.431 -0.513 RESID 31 (D): CB 39.593 39.593 40.938 -1.345 RESID 31 (D): H 8.698 8.698 8.822 -0.124 RESID 32 (N): N 115.450 115.450 117.609 -2.159 RESID 32 (N): HA 4.588 4.588 4.698 -0.110 RESID 32 (N): C 175.335 175.335 174.961 0.374 RESID 32 (N): CA 53.152 53.152 52.946 0.206 RESID 32 (N): CB 37.367 37.367 38.220 -0.853 RESID 32 (N): H 7.680 7.680 7.980 -0.300 RESID 33 (E): N 111.790 111.790 116.658 -4.868 RESID 33 (E): HA 3.898 3.898 3.937 -0.039 RESID 33 (E): C 175.733 175.733 174.434 1.299 RESID 33 (E): CA 58.144 58.144 57.654 0.490 RESID 33 (E): CB 28.242 28.242 28.226 0.016 RESID 33 (E): H 8.097 8.097 7.714 0.383 RESID 34 (H): N 119.193 119.193 118.726 0.467 RESID 34 (H): HA 4.201 4.201 4.848 -0.647 RESID 34 (H): C 173.789 173.789 173.330 0.459 RESID 34 (H): CA 56.053 56.053 55.497 0.556 RESID 34 (H): CB 30.487 30.487 32.296 -1.809 RESID 34 (H): H 7.890 7.890 7.722 0.168 RESID 35 (E): HA 5.400 5.400 5.188 0.212 RESID 35 (E): C 175.944 175.944 175.344 0.600 RESID 35 (E): CA 55.109 55.109 55.325 -0.216 RESID 35 (E): CB 32.308 32.308 31.425 0.883 RESID 36 (I): N 119.077 119.077 123.888 -4.811 RESID 36 (I): HA 4.686 4.686 4.483 0.203 RESID 36 (I): C 173.790 173.790 175.605 -1.815 RESID 36 (I): CA 59.156 59.156 60.026 -0.871 RESID 36 (I): CB 42.696 42.696 41.751 0.945 RESID 37 (I): N 122.787 122.787 128.393 -5.606 RESID 37 (I): HA 4.778 4.778 4.153 0.625 RESID 37 (I): C 177.057 177.057 175.359 1.698 RESID 37 (I): CA 59.723 59.723 62.043 -2.320 RESID 37 (I): CB 37.949 37.949 36.848 1.101 RESID 38 (C): N 122.357 122.357 126.599 -4.242 RESID 38 (C): HA 5.708 5.708 5.273 0.435 RESID 38 (C): C 174.258 174.258 173.575 0.683 RESID 38 (C): CA 56.930 56.930 57.068 -0.138 RESID 38 (C): CB 33.252 33.252 31.302 1.950 RESID 38 (C): H 9.512 9.512 9.122 0.390 RESID 39 (H): N 117.101 117.101 115.533 1.568 RESID 39 (H): HA 5.526 5.526 5.227 0.299 RESID 39 (H): C 174.516 174.516 173.573 0.943 RESID 39 (H): CA 54.097 54.097 54.889 -0.792 RESID 39 (H): CB 31.701 31.701 32.251 -0.550 RESID 39 (H): H 7.597 7.597 9.108 -1.511 RESID 40 (V): N 117.923 117.923 118.439 -0.516 RESID 40 (V): HA 4.614 4.614 4.441 0.173 RESID 40 (V): C 175.804 175.804 175.997 -0.193 RESID 40 (V): CA 61.382 61.382 62.186 -0.804 RESID 40 (V): CB 33.396 33.396 31.780 1.615 RESID 41 (S): N 119.242 119.242 120.222 -0.980 RESID 41 (S): HA 4.550 4.550 4.696 -0.146 RESID 41 (S): C 174.656 174.656 173.441 1.215 RESID 41 (S): CA 58.126 58.126 58.115 0.011 RESID 41 (S): CB 63.470 63.470 64.071 -0.601 RESID 41 (S): H 8.341 8.341 8.708 -0.367 RESID 42 (G): N 110.569 110.569 111.161 -0.592 RESID 42 (G): C 173.829 173.829 174.137 -0.308 RESID 42 (G): CA 45.257 45.257 45.849 -0.592 RESID 42 (G): H 8.380 8.380 7.773 0.607 RESID 43 (K): HA 3.977 3.977 4.173 -0.196 RESID 43 (K): C 179.363 179.363 178.284 1.079 RESID 43 (K): CA 59.628 59.628 58.356 1.272 RESID 43 (K): CB 32.510 32.510 32.566 -0.056 RESID 44 (V): N 120.404 120.404 119.599 0.805 RESID 44 (V): HA 3.661 3.661 3.727 -0.066 RESID 44 (V): C 179.785 179.785 177.165 2.620 RESID 44 (V): CA 65.425 65.425 65.039 0.386 RESID 44 (V): CB 31.500 31.500 31.537 -0.037 RESID 45 (R): N 123.687 123.687 119.527 4.160 RESID 45 (R): HA 4.054 4.054 4.119 -0.065 RESID 45 (R): C 179.504 179.504 177.661 1.843 RESID 45 (R): CA 59.669 59.669 58.897 0.772 RESID 45 (R): CB 30.417 30.417 30.255 0.162 RESID 45 (R): H 8.608 8.608 7.708 0.900 RESID 46 (R): N 118.506 118.506 115.977 2.529 RESID 46 (R): HA 4.148 4.148 4.402 -0.254 RESID 46 (R): C 177.396 177.396 177.778 -0.382 RESID 46 (R): CA 58.481 58.481 57.709 0.772 RESID 46 (R): CB 30.554 30.554 30.226 0.328 RESID 46 (R): H 8.474 8.474 7.589 0.885 RESID 47 (S): N 114.263 114.263 115.109 -0.846 RESID 47 (S): HA 4.393 4.393 4.464 -0.071 RESID 47 (S): C 174.070 174.070 173.569 0.501 RESID 47 (S): CA 59.696 59.696 58.735 0.961 RESID 47 (S): CB 64.013 64.013 64.147 -0.134 RESID 47 (S): H 7.645 7.645 8.134 -0.489 RESID 48 (K): N 115.405 115.405 119.740 -4.335 RESID 48 (K): HA 3.990 3.990 4.006 -0.016 RESID 48 (K): C 175.804 175.804 175.148 0.656 RESID 48 (K): CA 57.537 57.537 57.032 0.505 RESID 48 (K): CB 29.947 29.947 30.023 -0.076 RESID 48 (K): H 7.821 7.821 7.780 0.041 RESID 49 (I): N 117.265 117.265 120.531 -3.266 RESID 49 (I): HA 4.041 4.041 4.281 -0.240 RESID 49 (I): C 175.125 175.125 176.085 -0.960 RESID 49 (I): CA 61.315 61.315 58.458 2.857 RESID 49 (I): CB 38.919 38.919 39.432 -0.513 RESID 50 (R): N 126.687 126.687 126.356 0.331 RESID 50 (R): HA 4.471 4.471 4.413 0.058 RESID 50 (R): C 175.007 175.007 175.589 -0.582 RESID 50 (R): CA 55.176 55.176 55.666 -0.490 RESID 50 (R): CB 31.026 31.026 30.810 0.216 RESID 50 (R): H 8.437 8.437 8.435 0.002 RESID 51 (I): N 127.722 127.722 126.466 1.256 RESID 51 (I): HA 4.276 4.276 3.918 0.358 RESID 51 (I): C 174.726 174.726 176.011 -1.285 RESID 51 (I): CA 60.235 60.235 60.779 -0.544 RESID 51 (I): CB 37.772 37.772 37.803 -0.031 RESID 52 (I): N 121.888 121.888 123.984 -2.096 RESID 52 (I): HA 4.781 4.781 4.475 0.306 RESID 52 (I): C 175.733 175.733 175.131 0.602 RESID 52 (I): CA 59.021 59.021 59.358 -0.336 RESID 52 (I): CB 42.089 42.089 40.104 1.985 RESID 53 (I): N 119.363 119.363 124.068 -4.705 RESID 53 (I): HA 3.338 3.338 4.135 -0.797 RESID 53 (I): C 177.021 177.021 177.039 -0.018 RESID 53 (I): CA 64.274 64.274 61.548 2.726 RESID 53 (I): CB 37.256 37.256 36.969 0.287 RESID 54 (G): N 116.136 116.136 116.277 -0.141 RESID 54 (G): C 174.844 174.844 173.343 1.501 RESID 54 (G): CA 45.188 45.188 44.644 0.544 RESID 54 (G): H 8.853 8.853 8.870 -0.017 RESID 55 (D): N 121.946 121.946 120.803 1.143 RESID 55 (D): HA 4.588 4.588 4.835 -0.247 RESID 55 (D): C 175.804 175.804 174.953 0.851 RESID 55 (D): CA 55.200 55.200 52.373 2.827 RESID 55 (D): CB 41.048 41.048 42.963 -1.915 RESID 55 (D): H 8.054 8.054 7.812 0.242 RESID 56 (R): N 120.974 120.974 124.026 -3.052 RESID 56 (R): HA 5.200 5.200 4.323 0.877 RESID 56 (R): C 176.483 176.483 175.718 0.765 RESID 56 (R): CA 54.097 54.097 56.122 -2.025 RESID 56 (R): CB 30.689 30.689 29.896 0.793 RESID 56 (R): H 8.766 8.766 8.554 0.212 RESID 57 (V): N 114.943 114.943 118.443 -3.500 RESID 57 (V): HA 4.965 4.965 4.489 0.476 RESID 57 (V): C 172.243 172.243 173.612 -1.369 RESID 57 (V): CA 58.077 58.077 58.959 -0.882 RESID 57 (V): CB 36.288 36.288 34.906 1.382 RESID 58 (L): N 122.410 122.410 121.641 0.769 RESID 58 (L): HA 4.731 4.731 5.040 -0.309 RESID 58 (L): C 174.773 174.773 175.195 -0.422 RESID 58 (L): CA 53.085 53.085 53.696 -0.611 RESID 58 (L): CB 45.788 45.788 43.811 1.977 RESID 58 (L): H 8.382 8.382 8.379 0.003 RESID 59 (V): N 127.937 127.937 126.686 1.251 RESID 59 (V): HA 4.744 4.744 4.487 0.257 RESID 59 (V): C 174.141 174.141 173.706 0.435 RESID 59 (V): CA 60.279 60.279 59.771 0.508 RESID 59 (V): CB 34.399 34.399 34.066 0.333 RESID 60 (E): N 124.832 124.832 130.370 -5.538 RESID 60 (E): HA 5.304 5.304 4.983 0.321 RESID 60 (E): C 176.155 176.155 175.059 1.096 RESID 60 (E): CA 54.164 54.164 55.043 -0.879 RESID 60 (E): CB 33.803 33.803 31.301 2.502 RESID 60 (E): H 9.142 9.142 8.182 0.960 RESID 61 (M): N 124.187 124.187 123.944 0.243 RESID 61 (M): HA 4.899 4.899 5.045 -0.146 RESID 61 (M): C 173.953 173.953 173.547 0.406 RESID 61 (M): CA 54.232 54.232 53.357 0.875 RESID 61 (M): CB 37.256 37.256 36.765 0.491 RESID 61 (M): H 8.984 8.984 8.501 0.483 RESID 62 (S): N 116.623 116.623 114.798 1.825 RESID 62 (S): HA 4.263 4.263 4.763 -0.500 RESID 62 (S): C 176.413 176.413 175.454 0.959 RESID 62 (S): CA 56.893 56.893 55.395 1.498 RESID 62 (S): CB 65.362 65.362 64.966 0.396 RESID 62 (S): H 9.167 9.167 8.863 0.304 RESID 63 (I): N 121.187 121.187 123.027 -1.840 RESID 63 (I): HA 3.989 3.989 3.980 0.009 RESID 63 (I): C 176.623 176.623 176.680 -0.057 RESID 63 (I): CA 63.878 63.878 60.983 2.895 RESID 63 (I): CB 38.244 38.244 36.304 1.940 RESID 64 (Y): N 120.214 120.214 120.661 -0.447 RESID 64 (Y): HA 4.432 4.432 4.299 0.133 RESID 64 (Y): C 177.092 177.092 177.059 0.033 RESID 64 (Y): CA 59.156 59.156 60.095 -0.939 RESID 64 (Y): CB 38.109 38.109 37.989 0.120 RESID 64 (Y): H 7.762 7.762 7.301 0.461 RESID 65 (D): N 121.338 121.338 115.133 6.205 RESID 65 (D): HA 4.495 4.495 4.776 -0.281 RESID 65 (D): C 177.349 177.349 177.515 -0.166 RESID 65 (D): CA 55.243 55.243 54.915 0.328 RESID 65 (D): CB 40.538 40.538 40.993 -0.456 RESID 65 (D): H 7.798 7.798 8.154 -0.356 RESID 66 (R): N 121.118 121.118 119.326 1.792 RESID 66 (R): HA 4.069 4.069 4.265 -0.196 RESID 66 (R): C 178.448 178.448 176.540 1.908 RESID 66 (R): CA 58.401 58.401 58.188 0.214 RESID 66 (R): CB 30.184 30.184 30.071 0.113 RESID 66 (R): H 8.382 8.382 8.452 -0.070 RESID 67 (N): N 117.334 117.334 117.398 -0.064 RESID 67 (N): HA 4.601 4.601 4.833 -0.232 RESID 67 (N): C 175.288 175.288 174.762 0.526 RESID 67 (N): CA 54.097 54.097 52.565 1.532 RESID 67 (N): CB 38.514 38.514 38.958 -0.444 RESID 67 (N): H 8.194 8.194 8.323 -0.129 RESID 68 (A): N 122.187 122.187 122.888 -0.701 RESID 68 (A): HA 4.575 4.575 5.089 -0.514 RESID 68 (A): C 176.272 176.272 178.231 -1.959 RESID 68 (A): CA 52.478 52.478 53.380 -0.902 RESID 68 (A): CB 19.086 19.086 19.875 -0.789 RESID 68 (A): H 7.658 7.658 7.326 0.332 RESID 69 (K): N 116.931 116.931 117.546 -0.615 RESID 69 (K): HA 4.197 4.197 4.375 -0.178 RESID 69 (K): C 176.085 176.085 175.371 0.714 RESID 69 (K): CA 56.728 56.728 56.151 0.577 RESID 69 (K): CB 31.566 31.566 32.184 -0.618 RESID 69 (K): H 8.255 8.255 7.629 0.626 RESID 70 (K): N 119.854 119.854 117.381 2.473 RESID 70 (K): HA 5.526 5.526 5.430 0.096 RESID 70 (K): C 175.171 175.171 174.684 0.487 RESID 70 (K): CA 54.704 54.704 54.832 -0.128 RESID 70 (K): CB 36.850 36.850 35.834 1.016 RESID 70 (K): H 8.182 8.182 7.363 0.819 RESID 71 (G): N 103.604 103.604 108.627 -5.023 RESID 71 (G): C 171.541 171.541 172.434 -0.893 RESID 71 (G): CA 45.462 45.462 44.060 1.402 RESID 71 (G): H 7.780 7.780 7.906 -0.126 RESID 72 (R): N 119.187 119.187 120.349 -1.162 RESID 72 (R): HA 4.861 4.861 5.252 -0.391 RESID 72 (R): C 175.570 175.570 175.138 0.432 RESID 72 (R): CA 53.624 53.624 54.752 -1.128 RESID 72 (R): CB 34.129 34.129 31.701 2.429 RESID 72 (R): H 8.007 8.007 8.070 -0.063 RESID 73 (I): N 125.721 125.721 124.990 0.731 RESID 73 (I): HA 4.263 4.263 4.505 -0.242 RESID 73 (I): C 175.312 175.312 173.892 1.420 RESID 73 (I): CA 62.259 62.259 58.628 3.631 RESID 73 (I): CB 39.423 39.423 41.506 -2.083 RESID 74 (I): N 120.540 120.540 126.147 -5.607 RESID 74 (I): HA 4.596 4.596 4.207 0.389 RESID 74 (I): C 176.249 176.249 173.797 2.452 RESID 74 (I): CA 60.910 60.910 61.050 -0.140 RESID 74 (I): CB 39.863 39.863 40.063 -0.200 RESID 75 (R): N 118.582 118.582 116.689 1.893 RESID 75 (R): HA 4.289 4.289 4.339 -0.050 RESID 75 (R): C 173.883 173.883 174.274 -0.391 RESID 75 (R): CA 56.390 56.390 55.321 1.069 RESID 75 (R): CB 34.669 34.669 31.864 2.805 RESID 75 (R): H 7.397 7.397 7.769 -0.372 RESID 76 (R): N 125.606 125.606 121.924 3.682 RESID 76 (R): HA 4.609 4.609 4.252 0.357 RESID 76 (R): C 175.312 175.312 175.438 -0.126 RESID 76 (R): CA 55.810 55.810 56.354 -0.544 RESID 76 (R): CB 31.094 31.094 30.948 0.146 RESID 76 (R): H 9.094 9.094 8.337 0.757 RESID 77 (L): N 128.575 128.575 122.317 6.258 RESID 77 (L): HA 4.372 4.372 4.413 -0.041 RESID 77 (L): C 176.225 176.225 176.610 -0.385 RESID 77 (L): CA 54.704 54.704 55.147 -0.443 RESID 77 (L): CB 42.292 42.292 42.623 -0.331 RESID 77 (L): H 8.742 8.742 8.247 0.495 RESID 78 (K): N 119.592 119.592 122.804 -3.212 RESID 78 (K): HA 4.302 4.302 4.360 -0.058 RESID 78 (K): C 176.296 176.296 176.881 -0.585 RESID 78 (K): CA 56.390 56.390 56.239 0.151 RESID 78 (K): CB 33.994 33.994 32.272 1.722 RESID 78 (K): H 8.090 8.090 8.523 -0.433 RESID 79 (G): N 110.854 110.854 113.069 -2.215 RESID 79 (G): C 174.328 174.328 173.281 1.047 RESID 79 (G): CA 44.990 44.990 44.278 0.712 RESID 79 (G): H 8.520 8.520 8.493 0.027 RESID 80 (T): N 114.187 114.187 117.215 -3.028 RESID 80 (T): HA 4.237 4.237 4.558 -0.321 RESID 80 (T): C 175.054 175.054 174.604 0.450 RESID 80 (T): CA 62.242 62.242 61.019 1.223 RESID 80 (T): CB 69.826 69.826 69.204 0.622 RESID 81 (S): N 117.958 117.958 122.828 -4.870 RESID 81 (S): HA 4.449 4.449 4.836 -0.387 RESID 81 (S): C 174.703 174.703 173.956 0.747 RESID 81 (S): CA 58.481 58.481 57.953 0.528 RESID 81 (S): CB 63.338 63.338 64.581 -1.243 RESID 81 (S): H 8.474 8.474 8.657 -0.183 RESID 82 (D): HA 4.280 4.280 4.348 -0.068 RESID 82 (D): C 177.115 177.115 176.640 0.475 RESID 82 (D): CA 55.176 55.176 56.654 -1.478 RESID 82 (D): CB 42.359 42.359 41.485 0.874 RESID 83 (R): N 121.531 121.531 117.181 4.350 RESID 83 (R): HA 4.346 4.346 4.481 -0.135 RESID 83 (R): C 176.342 176.342 175.477 0.865 RESID 83 (R): CA 56.053 56.053 56.265 -0.212 RESID 83 (R): CB 30.891 30.891 32.513 -1.622 RESID 83 (R): H 8.259 8.259 8.257 0.002 RESID 84 (T): N 116.462 116.462 114.908 1.554 RESID 84 (T): HA 4.333 4.333 4.527 -0.194 RESID 84 (T): C 174.445 174.445 173.038 1.407 RESID 84 (T): CA 62.254 62.254 62.724 -0.470 RESID 84 (T): CB 69.833 69.833 68.855 0.979 RESID 85 (I): N 123.762 123.762 122.876 0.886 RESID 85 (I): HA 4.188 4.188 4.526 -0.338 RESID 85 (I): C 176.155 176.155 175.300 0.855 RESID 85 (I): CA 61.112 61.112 60.968 0.144 RESID 85 (I): CB 38.919 38.919 39.763 -0.844 RESID 86 (S): N 120.214 120.214 119.292 0.922 RESID 86 (S): HA 4.451 4.451 4.544 -0.093 RESID 86 (S): C 174.586 174.586 174.484 0.102 RESID 86 (S): CA 58.212 58.212 58.814 -0.602 RESID 86 (S): CB 63.271 63.271 63.914 -0.643 RESID 86 (S): H 8.377 8.377 8.627 -0.250 N HA C CA CB H RESID 3 (K): -4.762 -0.392 0.895 0.169 0.553 -0.228 RESID 4 (D): 1.481 -0.605 -1.166 -1.015 -0.403 -0.163 RESID 5 (E): 0.191 0.133 -0.154 -1.783 1.180 -0.244 RESID 6 (K): 4.536 -0.166 1.862 1.454 0.332 0.282 RESID 7 (S): 3.770 -0.394 -0.129 1.090 0.121 0.467 RESID 8 (K): 2.171 0.106 0.284 -0.642 0.910 -0.287 RESID 9 (T): -0.472 -0.102 0.544 0.823 1.943 ----- RESID 10 (L): 2.286 0.071 1.391 0.361 -0.393 0.214 RESID 11 (F): 0.858 -0.026 -0.269 -0.769 -2.068 -0.000 RESID 12 (E): -4.813 0.626 1.147 -0.584 0.767 0.493 RESID 13 (V): -4.890 0.113 -1.506 -1.120 1.268 ----- RESID 14 (E): -2.480 0.364 0.273 -0.691 1.274 -0.378 RESID 15 (G): -6.147 ----- -2.011 0.655 ----- -0.404 RESID 16 (A): -5.490 0.531 0.464 -0.880 1.012 -0.407 RESID 17 (V): 3.071 0.290 2.169 0.408 -0.721 ----- RESID 18 (T): -3.713 0.106 1.755 -0.359 -0.432 ----- RESID 19 (A): -1.501 -0.223 0.091 1.228 0.744 -0.281 RESID 20 (L): 6.755 -0.528 0.960 1.361 -4.637 0.418 RESID 21 (L): 2.656 -0.268 -0.364 1.457 -3.172 -0.733 RESID 22 (P): ----- 0.059 -0.161 -1.745 1.302 ----- RESID 23 (A): 0.575 -0.049 -0.525 1.591 -0.981 1.097 RESID 24 (A): -4.833 0.079 -0.614 -0.169 -0.799 0.329 RESID 25 (E): -3.740 0.177 1.308 0.808 0.382 -1.066 RESID 26 (F): -6.820 0.116 0.508 -0.150 1.087 -0.346 RESID 27 (R): 1.544 -0.351 -0.329 1.389 0.435 -0.463 RESID 28 (V): 6.833 -0.105 -0.740 0.402 1.197 ----- RESID 29 (K): 6.227 -0.727 2.051 1.336 -0.908 0.546 RESID 30 (L): 4.479 0.164 0.508 -0.297 -1.691 0.107 RESID 31 (D): -3.321 0.029 -0.051 -0.513 -1.345 -0.124 RESID 32 (N): -2.159 -0.110 0.374 0.206 -0.853 -0.300 RESID 33 (E): -4.868 -0.039 1.299 0.490 0.016 0.383 RESID 34 (H): 0.467 -0.647 0.459 0.556 -1.809 0.168 RESID 35 (E): ----- 0.212 0.600 -0.216 0.883 ----- RESID 36 (I): -4.811 0.203 -1.815 -0.871 0.945 ----- RESID 37 (I): -5.606 0.625 1.698 -2.320 1.101 ----- RESID 38 (C): -4.242 0.435 0.683 -0.138 1.950 0.390 RESID 39 (H): 1.568 0.299 0.943 -0.792 -0.550 -1.511 RESID 40 (V): -0.516 0.173 -0.193 -0.804 1.615 ----- RESID 41 (S): -0.980 -0.146 1.215 0.011 -0.601 -0.367 RESID 42 (G): -0.592 ----- -0.308 -0.592 ----- 0.607 RESID 43 (K): ----- -0.196 1.079 1.272 -0.056 ----- RESID 44 (V): 0.805 -0.066 2.620 0.386 -0.037 ----- RESID 45 (R): 4.160 -0.065 1.843 0.772 0.162 0.900 RESID 46 (R): 2.529 -0.254 -0.382 0.772 0.328 0.885 RESID 47 (S): -0.846 -0.071 0.501 0.961 -0.134 -0.489 RESID 48 (K): -4.335 -0.016 0.656 0.505 -0.076 0.041 RESID 49 (I): -3.266 -0.240 -0.960 2.857 -0.513 ----- RESID 50 (R): 0.331 0.058 -0.582 -0.490 0.216 0.002 RESID 51 (I): 1.256 0.358 -1.285 -0.544 -0.031 ----- RESID 52 (I): -2.096 0.306 0.602 -0.336 1.985 ----- RESID 53 (I): -4.705 -0.797 -0.018 2.726 0.287 ----- RESID 54 (G): -0.141 ----- 1.501 0.544 ----- -0.017 RESID 55 (D): 1.143 -0.247 0.851 2.827 -1.915 0.242 RESID 56 (R): -3.052 0.877 0.765 -2.025 0.793 0.212 RESID 57 (V): -3.500 0.476 -1.369 -0.882 1.382 ----- RESID 58 (L): 0.769 -0.309 -0.422 -0.611 1.977 0.003 RESID 59 (V): 1.251 0.257 0.435 0.508 0.333 ----- RESID 60 (E): -5.538 0.321 1.096 -0.879 2.502 0.960 RESID 61 (M): 0.243 -0.146 0.406 0.875 0.491 0.483 RESID 62 (S): 1.825 -0.500 0.959 1.498 0.396 0.304 RESID 63 (I): -1.840 0.009 -0.057 2.895 1.940 ----- RESID 64 (Y): -0.447 0.133 0.033 -0.939 0.120 0.461 RESID 65 (D): 6.205 -0.281 -0.166 0.328 -0.456 -0.356 RESID 66 (R): 1.792 -0.196 1.908 0.214 0.113 -0.070 RESID 67 (N): -0.064 -0.232 0.526 1.532 -0.444 -0.129 RESID 68 (A): -0.701 -0.514 -1.959 -0.902 -0.789 0.332 RESID 69 (K): -0.615 -0.178 0.714 0.577 -0.618 0.626 RESID 70 (K): 2.473 0.096 0.487 -0.128 1.016 0.819 RESID 71 (G): -5.023 ----- -0.893 1.402 ----- -0.126 RESID 72 (R): -1.162 -0.391 0.432 -1.128 2.429 -0.063 RESID 73 (I): 0.731 -0.242 1.420 3.631 -2.083 ----- RESID 74 (I): -5.607 0.389 2.452 -0.140 -0.200 ----- RESID 75 (R): 1.893 -0.050 -0.391 1.069 2.805 -0.372 RESID 76 (R): 3.682 0.357 -0.126 -0.544 0.146 0.757 RESID 77 (L): 6.258 -0.041 -0.385 -0.443 -0.331 0.495 RESID 78 (K): -3.212 -0.058 -0.585 0.151 1.722 -0.433 RESID 79 (G): -2.215 ----- 1.047 0.712 ----- 0.027 RESID 80 (T): -3.028 -0.321 0.450 1.223 0.622 ----- RESID 81 (S): -4.870 -0.387 0.747 0.528 -1.243 -0.183 RESID 82 (D): ----- -0.068 0.475 -1.478 0.874 ----- RESID 83 (R): 4.350 -0.135 0.865 -0.212 -1.622 0.002 RESID 84 (T): 1.554 -0.194 1.407 -0.470 0.979 ----- RESID 85 (I): 0.886 -0.338 0.855 0.144 -0.844 ----- RESID 86 (S): 0.922 -0.093 0.102 -0.602 -0.643 -0.250 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 81 Average Difference: 0.508 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 90 Average Difference: 0.031 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 85 Average Difference: -0.362 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 85 Average Difference: -0.201 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 80 Average Difference: -0.152 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 59 Average Difference: -0.055 +/- 0.494 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 117.593 4.594 RESID 2 (V): HA 4.091 4.091 4.219 -0.128 RESID 2 (V): C 175.921 175.921 176.063 -0.142 RESID 2 (V): CA 62.057 62.057 63.230 -1.173 RESID 2 (V): CB 32.848 32.848 32.080 0.768 RESID 3 (K): N 125.437 125.437 122.051 3.386 RESID 3 (K): HA 4.289 4.289 4.671 -0.382 RESID 3 (K): C 176.155 176.155 175.415 0.740 RESID 3 (K): CA 56.323 56.323 55.805 0.518 RESID 3 (K): CB 33.320 33.320 32.460 0.860 RESID 3 (K): H 8.396 8.396 8.063 0.333 RESID 4 (D): N 121.937 121.937 122.206 -0.269 RESID 4 (D): HA 4.289 4.289 4.735 -0.446 RESID 4 (D): C 176.319 176.319 177.732 -1.413 RESID 4 (D): CA 54.029 54.029 56.480 -2.451 RESID 4 (D): CB 41.280 41.280 41.952 -0.672 RESID 4 (D): H 8.325 8.325 8.730 -0.405 RESID 5 (E): N 122.369 122.369 120.293 2.076 RESID 5 (E): HA 4.250 4.250 3.980 0.270 RESID 5 (E): C 177.045 177.045 176.909 0.136 RESID 5 (E): CA 56.930 56.930 58.635 -1.705 RESID 5 (E): CB 30.554 30.554 29.759 0.795 RESID 5 (E): H 8.464 8.464 8.691 -0.227 RESID 6 (K): N 121.437 121.437 121.160 0.277 RESID 6 (K): HA 4.282 4.282 4.419 -0.137 RESID 6 (K): C 177.185 177.185 175.436 1.749 RESID 6 (K): CA 56.930 56.930 55.638 1.292 RESID 6 (K): CB 32.713 32.713 31.785 0.928 RESID 6 (K): H 8.390 8.390 8.141 0.249 RESID 7 (S): N 115.822 115.822 121.065 -5.243 RESID 7 (S): HA 4.396 4.396 4.452 -0.056 RESID 7 (S): C 174.609 174.609 174.706 -0.097 RESID 7 (S): CA 58.684 58.684 58.888 -0.204 RESID 7 (S): CB 63.608 63.608 62.625 0.983 RESID 7 (S): H 8.205 8.205 8.537 -0.332 RESID 8 (K): N 122.643 122.643 124.702 -2.059 RESID 8 (K): HA 4.407 4.407 4.489 -0.082 RESID 8 (K): C 176.694 176.694 177.525 -0.831 RESID 8 (K): CA 56.390 56.390 57.527 -1.137 RESID 8 (K): CB 33.185 33.185 33.174 0.011 RESID 8 (K): H 8.201 8.201 8.020 0.181 RESID 9 (T): N 113.900 113.900 114.446 -0.546 RESID 9 (T): HA 4.341 4.341 4.383 -0.042 RESID 9 (T): C 173.438 173.438 173.326 0.112 RESID 9 (T): CA 62.529 62.529 61.903 0.626 RESID 9 (T): CB 69.342 69.342 66.612 2.730 RESID 10 (L): N 124.082 124.082 119.942 4.140 RESID 10 (L): HA 4.858 4.858 4.716 0.142 RESID 10 (L): C 175.804 175.804 174.666 1.138 RESID 10 (L): CA 53.759 53.759 53.310 0.449 RESID 10 (L): CB 44.653 44.653 45.187 -0.534 RESID 10 (L): H 7.786 7.786 7.656 0.130 RESID 11 (F): N 120.942 120.942 121.325 -0.383 RESID 11 (F): HA 4.862 4.862 4.715 0.147 RESID 11 (F): C 173.578 173.578 174.178 -0.600 RESID 11 (F): CA 56.120 56.120 57.072 -0.952 RESID 11 (F): CB 41.212 41.212 40.861 0.351 RESID 11 (F): H 8.889 8.889 8.886 0.003 RESID 12 (E): N 119.958 119.958 127.912 -7.954 RESID 12 (E): HA 5.539 5.539 5.275 0.264 RESID 12 (E): C 176.295 176.295 174.955 1.340 RESID 12 (E): CA 54.501 54.501 54.750 -0.249 RESID 12 (E): CB 31.768 31.768 31.474 0.294 RESID 12 (E): H 8.285 8.285 8.308 -0.023 RESID 13 (V): N 120.742 120.742 119.223 1.519 RESID 13 (V): HA 4.570 4.570 4.447 0.123 RESID 13 (V): C 173.415 173.415 174.267 -0.852 RESID 13 (V): CA 59.696 59.696 59.096 0.600 RESID 13 (V): CB 36.018 36.018 35.471 0.548 RESID 14 (E): N 122.848 122.848 120.289 2.559 RESID 14 (E): HA 5.226 5.226 5.121 0.105 RESID 14 (E): C 176.295 176.295 176.514 -0.219 RESID 14 (E): CA 55.243 55.243 55.565 -0.322 RESID 14 (E): CB 32.173 32.173 31.146 1.027 RESID 14 (E): H 8.492 8.492 8.471 0.021 RESID 15 (G): N 105.005 105.005 108.787 -3.782 RESID 15 (G): C 170.393 170.393 172.008 -1.615 RESID 15 (G): CA 46.002 46.002 44.394 1.608 RESID 15 (G): H 8.454 8.454 8.986 -0.532 RESID 16 (A): N 120.909 120.909 121.648 -0.739 RESID 16 (A): HA 5.526 5.526 4.975 0.551 RESID 16 (A): C 176.834 176.834 175.939 0.895 RESID 16 (A): CA 49.644 49.644 49.931 -0.287 RESID 16 (A): CB 22.054 22.054 22.222 -0.168 RESID 16 (A): H 8.206 8.206 8.935 -0.729 RESID 17 (V): N 122.567 122.567 125.542 -2.975 RESID 17 (V): HA 4.380 4.380 4.095 0.285 RESID 17 (V): C 178.099 178.099 175.197 2.902 RESID 17 (V): CA 63.608 63.608 62.605 1.003 RESID 17 (V): CB 32.105 32.105 32.691 -0.586 RESID 18 (T): N 120.937 120.937 124.475 -3.538 RESID 18 (T): HA 4.601 4.601 4.433 0.168 RESID 18 (T): C 175.312 175.312 173.933 1.379 RESID 18 (T): CA 61.517 61.517 61.990 -0.473 RESID 18 (T): CB 69.814 69.814 69.582 0.232 RESID 19 (A): N 121.258 121.258 122.604 -1.346 RESID 19 (A): HA 4.458 4.458 4.637 -0.179 RESID 19 (A): C 174.703 174.703 174.835 -0.132 RESID 19 (A): CA 53.017 53.017 52.059 0.958 RESID 19 (A): CB 22.054 22.054 20.940 1.114 RESID 19 (A): H 7.716 7.716 7.634 0.082 RESID 20 (L): N 123.420 123.420 117.500 5.920 RESID 20 (L): HA 4.393 4.393 4.934 -0.541 RESID 20 (L): C 175.499 175.499 174.999 0.500 RESID 20 (L): CA 54.839 54.839 53.830 1.009 RESID 20 (L): CB 41.212 41.212 45.178 -3.966 RESID 20 (L): H 8.711 8.711 8.286 0.425 RESID 21 (L): N 124.718 124.718 120.479 4.239 RESID 21 (L): HA 4.714 4.714 4.891 -0.177 RESID 21 (L): C 174.328 174.328 175.446 -1.118 RESID 21 (L): CA 52.680 52.680 51.731 0.949 RESID 21 (L): CB 41.684 41.684 44.819 -3.135 RESID 21 (L): H 7.773 7.773 8.833 -1.060 RESID 22 (P): HA 4.380 4.380 4.350 0.030 RESID 22 (P): C 175.616 175.616 175.629 -0.013 RESID 22 (P): CA 62.529 62.529 63.564 -1.035 RESID 22 (P): CB 32.240 32.240 29.730 2.510 RESID 23 (A): N 120.693 120.693 122.853 -2.160 RESID 23 (A): HA 4.302 4.302 4.377 -0.075 RESID 23 (A): C 176.178 176.178 176.584 -0.406 RESID 23 (A): CA 52.882 52.882 52.257 0.625 RESID 23 (A): CB 17.336 17.336 19.437 -2.101 RESID 23 (A): H 8.675 8.675 8.094 0.581 RESID 24 (A): N 115.540 115.540 120.280 -4.740 RESID 24 (A): HA 3.820 3.820 3.792 0.028 RESID 24 (A): C 175.546 175.546 176.195 -0.649 RESID 24 (A): CA 52.613 52.613 53.159 -0.546 RESID 24 (A): CB 16.590 16.590 17.571 -0.981 RESID 24 (A): H 8.381 8.381 8.326 0.055 RESID 25 (E): N 114.082 114.082 117.606 -3.524 RESID 25 (E): HA 5.148 5.148 4.364 0.784 RESID 25 (E): C 175.757 175.757 174.334 1.423 RESID 25 (E): CA 54.911 54.911 54.002 0.909 RESID 25 (E): CB 32.645 32.645 32.358 0.287 RESID 25 (E): H 6.378 6.378 7.150 -0.772 RESID 26 (F): N 117.365 117.365 122.639 -5.274 RESID 26 (F): HA 4.979 4.979 4.811 0.168 RESID 26 (F): C 174.960 174.960 174.463 0.497 RESID 26 (F): CA 56.862 56.862 56.742 0.120 RESID 26 (F): CB 43.371 43.371 43.218 0.153 RESID 26 (F): H 8.950 8.950 8.893 0.057 RESID 27 (R): N 125.082 125.082 120.843 4.239 RESID 27 (R): HA 4.992 4.992 5.300 -0.308 RESID 27 (R): C 175.148 175.148 174.822 0.326 RESID 27 (R): CA 56.323 56.323 55.254 1.069 RESID 27 (R): CB 32.240 32.240 33.246 -1.006 RESID 27 (R): H 8.799 8.799 8.930 -0.131 RESID 28 (V): N 127.456 127.456 119.146 8.310 RESID 28 (V): HA 4.757 4.757 5.042 -0.285 RESID 28 (V): C 173.602 173.602 173.992 -0.390 RESID 28 (V): CA 60.303 60.303 59.234 1.069 RESID 28 (V): CB 35.681 35.681 35.374 0.307 RESID 29 (K): N 128.096 128.096 120.526 7.570 RESID 29 (K): HA 4.354 4.354 5.344 -0.990 RESID 29 (K): C 176.740 176.740 175.132 1.608 RESID 29 (K): CA 55.041 55.041 53.651 1.391 RESID 29 (K): CB 34.062 34.062 36.252 -2.190 RESID 29 (K): H 9.268 9.268 8.989 0.279 RESID 30 (L): N 129.600 129.600 124.723 4.877 RESID 30 (L): HA 4.653 4.653 4.336 0.317 RESID 30 (L): C 178.193 178.193 177.180 1.013 RESID 30 (L): CA 54.771 54.771 55.405 -0.634 RESID 30 (L): CB 42.224 42.224 43.497 -1.273 RESID 30 (L): H 9.000 9.000 8.830 0.170 RESID 31 (D): N 120.478 120.478 125.872 -5.394 RESID 31 (D): HA 4.458 4.458 4.376 0.082 RESID 31 (D): C 176.155 176.155 176.507 -0.352 RESID 31 (D): CA 55.918 55.918 56.708 -0.790 RESID 31 (D): CB 39.593 39.593 40.940 -1.347 RESID 31 (D): H 8.698 8.698 9.131 -0.433 RESID 32 (N): N 115.450 115.450 116.919 -1.469 RESID 32 (N): HA 4.588 4.588 4.676 -0.088 RESID 32 (N): C 175.335 175.335 174.171 1.164 RESID 32 (N): CA 53.152 53.152 53.086 0.066 RESID 32 (N): CB 37.367 37.367 38.144 -0.777 RESID 32 (N): H 7.680 7.680 8.122 -0.442 RESID 33 (E): N 111.790 111.790 114.992 -3.202 RESID 33 (E): HA 3.898 3.898 3.877 0.021 RESID 33 (E): C 175.733 175.733 174.417 1.316 RESID 33 (E): CA 58.144 58.144 57.651 0.493 RESID 33 (E): CB 28.242 28.242 26.817 1.425 RESID 33 (E): H 8.097 8.097 7.866 0.231 RESID 34 (H): N 119.193 119.193 117.865 1.328 RESID 34 (H): HA 4.201 4.201 4.900 -0.699 RESID 34 (H): C 173.789 173.789 173.993 -0.204 RESID 34 (H): CA 56.053 56.053 55.243 0.810 RESID 34 (H): CB 30.487 30.487 31.910 -1.423 RESID 34 (H): H 7.890 7.890 7.686 0.204 RESID 35 (E): HA 5.400 5.400 5.090 0.310 RESID 35 (E): C 175.944 175.944 176.235 -0.291 RESID 35 (E): CA 55.109 55.109 55.627 -0.518 RESID 35 (E): CB 32.308 32.308 31.135 1.173 RESID 36 (I): N 119.077 119.077 118.231 0.846 RESID 36 (I): HA 4.686 4.686 4.687 -0.001 RESID 36 (I): C 173.790 173.790 174.253 -0.463 RESID 36 (I): CA 59.156 59.156 58.825 0.331 RESID 36 (I): CB 42.696 42.696 41.747 0.949 RESID 37 (I): N 122.787 122.787 119.003 3.784 RESID 37 (I): HA 4.778 4.778 4.580 0.198 RESID 37 (I): C 177.057 177.057 175.391 1.666 RESID 37 (I): CA 59.723 59.723 60.854 -1.131 RESID 37 (I): CB 37.949 37.949 39.374 -1.425 RESID 38 (C): N 122.357 122.357 125.731 -3.374 RESID 38 (C): HA 5.708 5.708 5.752 -0.044 RESID 38 (C): C 174.258 174.258 173.510 0.748 RESID 38 (C): CA 56.930 56.930 56.020 0.910 RESID 38 (C): CB 33.252 33.252 30.158 3.094 RESID 38 (C): H 9.512 9.512 8.995 0.517 RESID 39 (H): N 117.101 117.101 123.630 -6.529 RESID 39 (H): HA 5.526 5.526 5.285 0.241 RESID 39 (H): C 174.516 174.516 174.906 -0.390 RESID 39 (H): CA 54.097 54.097 55.831 -1.734 RESID 39 (H): CB 31.701 31.701 35.179 -3.478 RESID 39 (H): H 7.597 7.597 8.878 -1.281 RESID 40 (V): N 117.923 117.923 118.825 -0.902 RESID 40 (V): HA 4.614 4.614 4.184 0.430 RESID 40 (V): C 175.804 175.804 175.068 0.736 RESID 40 (V): CA 61.382 61.382 62.963 -1.581 RESID 40 (V): CB 33.396 33.396 32.154 1.242 RESID 41 (S): N 119.242 119.242 121.668 -2.426 RESID 41 (S): HA 4.550 4.550 4.769 -0.219 RESID 41 (S): C 174.656 174.656 175.720 -1.064 RESID 41 (S): CA 58.126 58.126 56.616 1.510 RESID 41 (S): CB 63.470 63.470 66.169 -2.699 RESID 41 (S): H 8.341 8.341 8.125 0.216 RESID 42 (G): N 110.569 110.569 109.690 0.879 RESID 42 (G): C 173.829 173.829 175.902 -2.073 RESID 42 (G): CA 45.257 45.257 47.566 -2.309 RESID 42 (G): H 8.380 8.380 8.750 -0.370 RESID 43 (K): HA 3.977 3.977 4.053 -0.076 RESID 43 (K): C 179.363 179.363 178.871 0.492 RESID 43 (K): CA 59.628 59.628 58.947 0.681 RESID 43 (K): CB 32.510 32.510 32.180 0.330 RESID 44 (V): N 120.404 120.404 118.960 1.444 RESID 44 (V): HA 3.661 3.661 3.611 0.050 RESID 44 (V): C 179.785 179.785 178.335 1.450 RESID 44 (V): CA 65.425 65.425 65.706 -0.281 RESID 44 (V): CB 31.500 31.500 31.338 0.162 RESID 45 (R): N 123.687 123.687 119.757 3.930 RESID 45 (R): HA 4.054 4.054 4.103 -0.049 RESID 45 (R): C 179.504 179.504 178.256 1.248 RESID 45 (R): CA 59.669 59.669 58.943 0.726 RESID 45 (R): CB 30.417 30.417 29.994 0.423 RESID 45 (R): H 8.608 8.608 8.451 0.157 RESID 46 (R): N 118.506 118.506 116.225 2.281 RESID 46 (R): HA 4.148 4.148 4.395 -0.247 RESID 46 (R): C 177.396 177.396 177.932 -0.536 RESID 46 (R): CA 58.481 58.481 57.713 0.768 RESID 46 (R): CB 30.554 30.554 29.954 0.600 RESID 46 (R): H 8.474 8.474 7.579 0.895 RESID 47 (S): N 114.263 114.263 115.949 -1.686 RESID 47 (S): HA 4.393 4.393 4.396 -0.003 RESID 47 (S): C 174.070 174.070 173.900 0.170 RESID 47 (S): CA 59.696 59.696 59.091 0.605 RESID 47 (S): CB 64.013 64.013 64.072 -0.059 RESID 47 (S): H 7.645 7.645 7.808 -0.163 RESID 48 (K): N 115.405 115.405 119.920 -4.515 RESID 48 (K): HA 3.990 3.990 3.967 0.023 RESID 48 (K): C 175.804 175.804 175.268 0.536 RESID 48 (K): CA 57.537 57.537 57.114 0.423 RESID 48 (K): CB 29.947 29.947 30.089 -0.142 RESID 48 (K): H 7.821 7.821 7.835 -0.014 RESID 49 (I): N 117.265 117.265 121.087 -3.822 RESID 49 (I): HA 4.041 4.041 4.287 -0.246 RESID 49 (I): C 175.125 175.125 176.460 -1.335 RESID 49 (I): CA 61.315 61.315 58.765 2.550 RESID 49 (I): CB 38.919 38.919 38.879 0.040 RESID 50 (R): N 126.687 126.687 127.246 -0.559 RESID 50 (R): HA 4.471 4.471 4.469 0.002 RESID 50 (R): C 175.007 175.007 175.406 -0.399 RESID 50 (R): CA 55.176 55.176 55.804 -0.628 RESID 50 (R): CB 31.026 31.026 30.233 0.793 RESID 50 (R): H 8.437 8.437 8.510 -0.073 RESID 51 (I): N 127.722 127.722 127.066 0.656 RESID 51 (I): HA 4.276 4.276 4.099 0.177 RESID 51 (I): C 174.726 174.726 175.673 -0.947 RESID 51 (I): CA 60.235 60.235 60.782 -0.547 RESID 51 (I): CB 37.772 37.772 37.855 -0.083 RESID 52 (I): N 121.888 121.888 122.918 -1.030 RESID 52 (I): HA 4.781 4.781 4.565 0.216 RESID 52 (I): C 175.733 175.733 175.233 0.500 RESID 52 (I): CA 59.021 59.021 59.524 -0.503 RESID 52 (I): CB 42.089 42.089 40.601 1.488 RESID 53 (I): N 119.363 119.363 123.046 -3.683 RESID 53 (I): HA 3.338 3.338 3.932 -0.594 RESID 53 (I): C 177.021 177.021 177.034 -0.013 RESID 53 (I): CA 64.274 64.274 62.062 2.212 RESID 53 (I): CB 37.256 37.256 37.935 -0.680 RESID 54 (G): N 116.136 116.136 115.342 0.794 RESID 54 (G): C 174.844 174.844 173.556 1.288 RESID 54 (G): CA 45.188 45.188 44.985 0.203 RESID 54 (G): H 8.853 8.853 8.649 0.204 RESID 55 (D): N 121.946 121.946 119.201 2.745 RESID 55 (D): HA 4.588 4.588 4.857 -0.269 RESID 55 (D): C 175.804 175.804 174.850 0.954 RESID 55 (D): CA 55.200 55.200 52.072 3.128 RESID 55 (D): CB 41.048 41.048 42.489 -1.441 RESID 55 (D): H 8.054 8.054 7.762 0.292 RESID 56 (R): N 120.974 120.974 121.021 -0.047 RESID 56 (R): HA 5.200 5.200 4.751 0.449 RESID 56 (R): C 176.483 176.483 176.501 -0.018 RESID 56 (R): CA 54.097 54.097 55.607 -1.510 RESID 56 (R): CB 30.689 30.689 29.433 1.256 RESID 56 (R): H 8.766 8.766 8.486 0.280 RESID 57 (V): N 114.943 114.943 117.501 -2.558 RESID 57 (V): HA 4.965 4.965 4.566 0.399 RESID 57 (V): C 172.243 172.243 173.403 -1.160 RESID 57 (V): CA 58.077 58.077 59.843 -1.766 RESID 57 (V): CB 36.288 36.288 35.579 0.709 RESID 58 (L): N 122.410 122.410 124.876 -2.466 RESID 58 (L): HA 4.731 4.731 5.053 -0.322 RESID 58 (L): C 174.773 174.773 175.081 -0.308 RESID 58 (L): CA 53.085 53.085 53.818 -0.733 RESID 58 (L): CB 45.788 45.788 43.593 2.195 RESID 58 (L): H 8.382 8.382 8.419 -0.037 RESID 59 (V): N 127.937 127.937 127.610 0.327 RESID 59 (V): HA 4.744 4.744 5.009 -0.265 RESID 59 (V): C 174.141 174.141 174.088 0.053 RESID 59 (V): CA 60.279 60.279 59.437 0.842 RESID 59 (V): CB 34.399 34.399 34.448 -0.049 RESID 60 (E): N 124.832 124.832 129.461 -4.629 RESID 60 (E): HA 5.304 5.304 5.262 0.042 RESID 60 (E): C 176.155 176.155 175.755 0.400 RESID 60 (E): CA 54.164 54.164 54.785 -0.621 RESID 60 (E): CB 33.803 33.803 31.119 2.684 RESID 60 (E): H 9.142 9.142 8.869 0.273 RESID 61 (M): N 124.187 124.187 122.965 1.222 RESID 61 (M): HA 4.899 4.899 4.975 -0.076 RESID 61 (M): C 173.953 173.953 174.354 -0.401 RESID 61 (M): CA 54.232 54.232 53.549 0.683 RESID 61 (M): CB 37.256 37.256 36.395 0.861 RESID 61 (M): H 8.984 8.984 9.068 -0.084 RESID 62 (S): N 116.623 116.623 115.814 0.809 RESID 62 (S): HA 4.263 4.263 4.738 -0.475 RESID 62 (S): C 176.413 176.413 174.960 1.453 RESID 62 (S): CA 56.893 56.893 56.926 -0.033 RESID 62 (S): CB 65.362 65.362 64.449 0.913 RESID 62 (S): H 9.167 9.167 8.238 0.929 RESID 63 (I): N 121.187 121.187 123.369 -2.182 RESID 63 (I): HA 3.989 3.989 3.870 0.119 RESID 63 (I): C 176.623 176.623 175.985 0.638 RESID 63 (I): CA 63.878 63.878 60.379 3.499 RESID 63 (I): CB 38.244 38.244 36.380 1.864 RESID 64 (Y): N 120.214 120.214 120.435 -0.221 RESID 64 (Y): HA 4.432 4.432 4.408 0.024 RESID 64 (Y): C 177.092 177.092 177.089 0.003 RESID 64 (Y): CA 59.156 59.156 60.057 -0.901 RESID 64 (Y): CB 38.109 38.109 38.362 -0.253 RESID 64 (Y): H 7.762 7.762 7.573 0.189 RESID 65 (D): N 121.338 121.338 116.256 5.082 RESID 65 (D): HA 4.495 4.495 4.754 -0.259 RESID 65 (D): C 177.349 177.349 178.298 -0.949 RESID 65 (D): CA 55.243 55.243 54.816 0.427 RESID 65 (D): CB 40.538 40.538 41.309 -0.771 RESID 65 (D): H 7.798 7.798 8.254 -0.456 RESID 66 (R): N 121.118 121.118 120.689 0.429 RESID 66 (R): HA 4.069 4.069 4.239 -0.170 RESID 66 (R): C 178.448 178.448 177.285 1.163 RESID 66 (R): CA 58.401 58.401 58.334 0.067 RESID 66 (R): CB 30.184 30.184 29.498 0.686 RESID 66 (R): H 8.382 8.382 8.613 -0.231 RESID 67 (N): N 117.334 117.334 118.159 -0.825 RESID 67 (N): HA 4.601 4.601 4.907 -0.306 RESID 67 (N): C 175.288 175.288 175.276 0.012 RESID 67 (N): CA 54.097 54.097 53.535 0.562 RESID 67 (N): CB 38.514 38.514 37.471 1.043 RESID 67 (N): H 8.194 8.194 8.569 -0.375 RESID 68 (A): N 122.187 122.187 122.203 -0.016 RESID 68 (A): HA 4.575 4.575 4.561 0.014 RESID 68 (A): C 176.272 176.272 177.939 -1.667 RESID 68 (A): CA 52.478 52.478 53.558 -1.080 RESID 68 (A): CB 19.086 19.086 19.393 -0.307 RESID 68 (A): H 7.658 7.658 7.253 0.405 RESID 69 (K): N 116.931 116.931 115.900 1.031 RESID 69 (K): HA 4.197 4.197 4.506 -0.309 RESID 69 (K): C 176.085 176.085 174.732 1.353 RESID 69 (K): CA 56.728 56.728 55.642 1.086 RESID 69 (K): CB 31.566 31.566 33.119 -1.553 RESID 69 (K): H 8.255 8.255 7.615 0.640 RESID 70 (K): N 119.854 119.854 120.357 -0.503 RESID 70 (K): HA 5.526 5.526 5.442 0.084 RESID 70 (K): C 175.171 175.171 174.718 0.453 RESID 70 (K): CA 54.704 54.704 55.166 -0.462 RESID 70 (K): CB 36.850 36.850 35.617 1.234 RESID 70 (K): H 8.182 8.182 7.397 0.785 RESID 71 (G): N 103.604 103.604 110.937 -7.333 RESID 71 (G): C 171.541 171.541 172.213 -0.672 RESID 71 (G): CA 45.462 45.462 43.925 1.537 RESID 71 (G): H 7.780 7.780 9.180 -1.400 RESID 72 (R): N 119.187 119.187 118.139 1.048 RESID 72 (R): HA 4.861 4.861 5.512 -0.651 RESID 72 (R): C 175.570 175.570 174.994 0.576 RESID 72 (R): CA 53.624 53.624 54.361 -0.737 RESID 72 (R): CB 34.129 34.129 33.439 0.690 RESID 72 (R): H 8.007 8.007 8.635 -0.628 RESID 73 (I): N 125.721 125.721 122.990 2.731 RESID 73 (I): HA 4.263 4.263 4.939 -0.676 RESID 73 (I): C 175.312 175.312 174.955 0.357 RESID 73 (I): CA 62.259 62.259 59.173 3.086 RESID 73 (I): CB 39.423 39.423 39.765 -0.342 RESID 74 (I): N 120.540 120.540 126.085 -5.545 RESID 74 (I): HA 4.596 4.596 4.321 0.275 RESID 74 (I): C 176.249 176.249 174.397 1.852 RESID 74 (I): CA 60.910 60.910 61.206 -0.296 RESID 74 (I): CB 39.863 39.863 40.175 -0.312 RESID 75 (R): N 118.582 118.582 116.067 2.515 RESID 75 (R): HA 4.289 4.289 4.246 0.043 RESID 75 (R): C 173.883 173.883 174.119 -0.236 RESID 75 (R): CA 56.390 56.390 55.320 1.070 RESID 75 (R): CB 34.669 34.669 32.103 2.566 RESID 75 (R): H 7.397 7.397 7.764 -0.367 RESID 76 (R): N 125.606 125.606 122.472 3.134 RESID 76 (R): HA 4.609 4.609 4.361 0.248 RESID 76 (R): C 175.312 175.312 176.711 -1.399 RESID 76 (R): CA 55.810 55.810 55.682 0.128 RESID 76 (R): CB 31.094 31.094 29.929 1.165 RESID 76 (R): H 9.094 9.094 8.162 0.932 RESID 77 (L): N 128.575 128.575 124.650 3.925 RESID 77 (L): HA 4.372 4.372 4.453 -0.081 RESID 77 (L): C 176.225 176.225 176.652 -0.427 RESID 77 (L): CA 54.704 54.704 54.818 -0.114 RESID 77 (L): CB 42.292 42.292 42.349 -0.056 RESID 77 (L): H 8.742 8.742 8.178 0.564 RESID 78 (K): N 119.592 119.592 123.010 -3.418 RESID 78 (K): HA 4.302 4.302 4.340 -0.038 RESID 78 (K): C 176.296 176.296 177.394 -1.098 RESID 78 (K): CA 56.390 56.390 56.084 0.306 RESID 78 (K): CB 33.994 33.994 31.560 2.434 RESID 78 (K): H 8.090 8.090 8.473 -0.383 RESID 79 (G): N 110.854 110.854 113.076 -2.222 RESID 79 (G): C 174.328 174.328 174.389 -0.061 RESID 79 (G): CA 44.990 44.990 44.295 0.695 RESID 79 (G): H 8.520 8.520 8.287 0.233 RESID 80 (T): N 114.187 114.187 119.040 -4.853 RESID 80 (T): HA 4.237 4.237 4.286 -0.049 RESID 80 (T): C 175.054 175.054 174.334 0.720 RESID 80 (T): CA 62.242 62.242 62.348 -0.106 RESID 80 (T): CB 69.826 69.826 68.202 1.624 RESID 81 (S): N 117.958 117.958 124.315 -6.357 RESID 81 (S): HA 4.449 4.449 4.592 -0.143 RESID 81 (S): C 174.703 174.703 173.679 1.024 RESID 81 (S): CA 58.481 58.481 58.255 0.226 RESID 81 (S): CB 63.338 63.338 63.660 -0.322 RESID 81 (S): H 8.474 8.474 8.186 0.288 RESID 82 (D): HA 4.280 4.280 4.493 -0.213 RESID 82 (D): C 177.115 177.115 176.411 0.704 RESID 82 (D): CA 55.176 55.176 55.343 -0.167 RESID 82 (D): CB 42.359 42.359 41.546 0.813 RESID 83 (R): N 121.531 121.531 117.090 4.441 RESID 83 (R): HA 4.346 4.346 4.394 -0.048 RESID 83 (R): C 176.342 176.342 175.658 0.684 RESID 83 (R): CA 56.053 56.053 56.888 -0.835 RESID 83 (R): CB 30.891 30.891 30.763 0.128 RESID 83 (R): H 8.259 8.259 8.406 -0.147 RESID 84 (T): N 116.462 116.462 115.436 1.026 RESID 84 (T): HA 4.333 4.333 4.533 -0.200 RESID 84 (T): C 174.445 174.445 174.581 -0.136 RESID 84 (T): CA 62.254 62.254 62.542 -0.288 RESID 84 (T): CB 69.833 69.833 71.882 -2.049 RESID 85 (I): N 123.762 123.762 124.451 -0.689 RESID 85 (I): HA 4.188 4.188 3.810 0.378 RESID 85 (I): C 176.155 176.155 175.427 0.728 RESID 85 (I): CA 61.112 61.112 63.056 -1.944 RESID 85 (I): CB 38.919 38.919 37.251 1.668 RESID 86 (S): N 120.214 120.214 119.371 0.843 RESID 86 (S): HA 4.451 4.451 4.552 -0.101 RESID 86 (S): C 174.586 174.586 173.658 0.928 RESID 86 (S): CA 58.212 58.212 58.431 -0.219 RESID 86 (S): CB 63.271 63.271 64.411 -1.140 RESID 86 (S): H 8.377 8.377 8.418 -0.041 N HA C CA CB H RESID 3 (K): 3.386 -0.382 0.740 0.518 0.860 0.333 RESID 4 (D): -0.269 -0.446 -1.413 -2.451 -0.672 -0.405 RESID 5 (E): 2.076 0.270 0.136 -1.705 0.795 -0.227 RESID 6 (K): 0.277 -0.137 1.749 1.292 0.928 0.249 RESID 7 (S): -5.243 -0.056 -0.097 -0.204 0.983 -0.332 RESID 8 (K): -2.059 -0.082 -0.831 -1.137 0.011 0.181 RESID 9 (T): -0.546 -0.042 0.112 0.626 2.730 ----- RESID 10 (L): 4.140 0.142 1.138 0.449 -0.534 0.130 RESID 11 (F): -0.383 0.147 -0.600 -0.952 0.351 0.003 RESID 12 (E): -7.954 0.264 1.340 -0.249 0.294 -0.023 RESID 13 (V): 1.519 0.123 -0.852 0.600 0.548 ----- RESID 14 (E): 2.559 0.105 -0.219 -0.322 1.027 0.021 RESID 15 (G): -3.782 ----- -1.615 1.608 ----- -0.532 RESID 16 (A): -0.739 0.551 0.895 -0.287 -0.168 -0.729 RESID 17 (V): -2.975 0.285 2.902 1.003 -0.586 ----- RESID 18 (T): -3.538 0.168 1.379 -0.473 0.232 ----- RESID 19 (A): -1.346 -0.179 -0.132 0.958 1.114 0.082 RESID 20 (L): 5.920 -0.541 0.500 1.009 -3.966 0.425 RESID 21 (L): 4.239 -0.177 -1.118 0.949 -3.135 -1.060 RESID 22 (P): ----- 0.030 -0.013 -1.035 2.510 ----- RESID 23 (A): -2.160 -0.075 -0.406 0.625 -2.101 0.581 RESID 24 (A): -4.740 0.028 -0.649 -0.546 -0.981 0.055 RESID 25 (E): -3.524 0.784 1.423 0.909 0.287 -0.772 RESID 26 (F): -5.274 0.168 0.497 0.120 0.153 0.057 RESID 27 (R): 4.239 -0.308 0.326 1.069 -1.006 -0.131 RESID 28 (V): 8.310 -0.285 -0.390 1.069 0.307 ----- RESID 29 (K): 7.570 -0.990 1.608 1.391 -2.190 0.279 RESID 30 (L): 4.877 0.317 1.013 -0.634 -1.273 0.170 RESID 31 (D): -5.394 0.082 -0.352 -0.790 -1.347 -0.433 RESID 32 (N): -1.469 -0.088 1.164 0.066 -0.777 -0.442 RESID 33 (E): -3.202 0.021 1.316 0.493 1.425 0.231 RESID 34 (H): 1.328 -0.699 -0.204 0.810 -1.423 0.204 RESID 35 (E): ----- 0.310 -0.291 -0.518 1.173 ----- RESID 36 (I): 0.846 -0.001 -0.463 0.331 0.949 ----- RESID 37 (I): 3.784 0.198 1.666 -1.131 -1.425 ----- RESID 38 (C): -3.374 -0.044 0.748 0.910 3.094 0.517 RESID 39 (H): -6.529 0.241 -0.390 -1.734 -3.478 -1.281 RESID 40 (V): -0.902 0.430 0.736 -1.581 1.242 ----- RESID 41 (S): -2.426 -0.219 -1.064 1.510 -2.699 0.216 RESID 42 (G): 0.879 ----- -2.073 -2.309 ----- -0.370 RESID 43 (K): ----- -0.076 0.492 0.681 0.330 ----- RESID 44 (V): 1.444 0.050 1.450 -0.281 0.162 ----- RESID 45 (R): 3.930 -0.049 1.248 0.726 0.423 0.157 RESID 46 (R): 2.281 -0.247 -0.536 0.768 0.600 0.895 RESID 47 (S): -1.686 -0.003 0.170 0.605 -0.059 -0.163 RESID 48 (K): -4.515 0.023 0.536 0.423 -0.142 -0.014 RESID 49 (I): -3.822 -0.246 -1.335 2.550 0.040 ----- RESID 50 (R): -0.559 0.002 -0.399 -0.628 0.793 -0.073 RESID 51 (I): 0.656 0.177 -0.947 -0.547 -0.083 ----- RESID 52 (I): -1.030 0.216 0.500 -0.503 1.488 ----- RESID 53 (I): -3.683 -0.594 -0.013 2.212 -0.680 ----- RESID 54 (G): 0.794 ----- 1.288 0.203 ----- 0.204 RESID 55 (D): 2.745 -0.269 0.954 3.128 -1.441 0.292 RESID 56 (R): -0.047 0.449 -0.018 -1.510 1.256 0.280 RESID 57 (V): -2.558 0.399 -1.160 -1.766 0.709 ----- RESID 58 (L): -2.466 -0.322 -0.308 -0.733 2.195 -0.037 RESID 59 (V): 0.327 -0.265 0.053 0.842 -0.049 ----- RESID 60 (E): -4.629 0.042 0.400 -0.621 2.684 0.273 RESID 61 (M): 1.222 -0.076 -0.401 0.683 0.861 -0.084 RESID 62 (S): 0.809 -0.475 1.453 -0.033 0.913 0.929 RESID 63 (I): -2.182 0.119 0.638 3.499 1.864 ----- RESID 64 (Y): -0.221 0.024 0.003 -0.901 -0.253 0.189 RESID 65 (D): 5.082 -0.259 -0.949 0.427 -0.771 -0.456 RESID 66 (R): 0.429 -0.170 1.163 0.067 0.686 -0.231 RESID 67 (N): -0.825 -0.306 0.012 0.562 1.043 -0.375 RESID 68 (A): -0.016 0.014 -1.667 -1.080 -0.307 0.405 RESID 69 (K): 1.031 -0.309 1.353 1.086 -1.553 0.640 RESID 70 (K): -0.503 0.084 0.453 -0.462 1.234 0.785 RESID 71 (G): -7.333 ----- -0.672 1.537 ----- -1.400 RESID 72 (R): 1.048 -0.651 0.576 -0.737 0.690 -0.628 RESID 73 (I): 2.731 -0.676 0.357 3.086 -0.342 ----- RESID 74 (I): -5.545 0.275 1.852 -0.296 -0.312 ----- RESID 75 (R): 2.515 0.043 -0.236 1.070 2.566 -0.367 RESID 76 (R): 3.134 0.248 -1.399 0.128 1.165 0.932 RESID 77 (L): 3.925 -0.081 -0.427 -0.114 -0.056 0.564 RESID 78 (K): -3.418 -0.038 -1.098 0.306 2.434 -0.383 RESID 79 (G): -2.222 ----- -0.061 0.695 ----- 0.233 RESID 80 (T): -4.853 -0.049 0.720 -0.106 1.624 ----- RESID 81 (S): -6.357 -0.143 1.024 0.226 -0.322 0.288 RESID 82 (D): ----- -0.213 0.704 -0.167 0.813 ----- RESID 83 (R): 4.441 -0.048 0.684 -0.835 0.128 -0.147 RESID 84 (T): 1.026 -0.200 -0.136 -0.288 -2.049 ----- RESID 85 (I): -0.689 0.378 0.728 -1.944 1.668 ----- RESID 86 (S): 0.843 -0.101 0.928 -0.219 -1.140 -0.041 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 81 Average Difference: 0.321 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 90 Average Difference: 0.036 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 85 Average Difference: -0.189 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 85 Average Difference: -0.127 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 80 Average Difference: -0.160 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 59 Average Difference: 0.006 +/- 0.490 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.187 122.187 121.826 0.361 RESID 2 (V): HA 4.091 4.091 3.849 0.241 RESID 2 (V): C 175.921 175.921 176.543 -0.622 RESID 2 (V): CA 62.057 62.057 65.285 -3.228 RESID 2 (V): CB 32.848 32.848 31.595 1.253 RESID 3 (K): N 125.437 125.437 119.611 5.826 RESID 3 (K): HA 4.289 4.289 4.378 -0.089 RESID 3 (K): C 176.155 176.155 175.147 1.008 RESID 3 (K): CA 56.323 56.323 56.329 -0.006 RESID 3 (K): CB 33.320 33.320 29.741 3.579 RESID 3 (K): H 8.396 8.396 8.331 0.065 RESID 4 (D): N 121.937 121.937 120.104 1.833 RESID 4 (D): HA 4.289 4.289 4.697 -0.408 RESID 4 (D): C 176.319 176.319 177.509 -1.190 RESID 4 (D): CA 54.029 54.029 55.656 -1.627 RESID 4 (D): CB 41.280 41.280 42.830 -1.550 RESID 4 (D): H 8.325 8.325 8.598 -0.273 RESID 5 (E): N 122.369 122.369 122.300 0.069 RESID 5 (E): HA 4.250 4.250 4.091 0.159 RESID 5 (E): C 177.045 177.045 178.366 -1.321 RESID 5 (E): CA 56.930 56.930 59.454 -2.524 RESID 5 (E): CB 30.554 30.554 30.105 0.449 RESID 5 (E): H 8.464 8.464 7.904 0.560 RESID 6 (K): N 121.437 121.437 117.793 3.644 RESID 6 (K): HA 4.282 4.282 4.404 -0.122 RESID 6 (K): C 177.185 177.185 175.852 1.333 RESID 6 (K): CA 56.930 56.930 55.676 1.254 RESID 6 (K): CB 32.713 32.713 31.774 0.939 RESID 6 (K): H 8.390 8.390 7.655 0.735 RESID 7 (S): N 115.822 115.822 112.407 3.415 RESID 7 (S): HA 4.396 4.396 4.778 -0.382 RESID 7 (S): C 174.609 174.609 174.409 0.200 RESID 7 (S): CA 58.684 58.684 57.581 1.103 RESID 7 (S): CB 63.608 63.608 63.956 -0.348 RESID 7 (S): H 8.205 8.205 7.592 0.613 RESID 8 (K): N 122.643 122.643 122.016 0.627 RESID 8 (K): HA 4.407 4.407 4.236 0.171 RESID 8 (K): C 176.694 176.694 176.949 -0.255 RESID 8 (K): CA 56.390 56.390 58.891 -2.501 RESID 8 (K): CB 33.185 33.185 33.057 0.128 RESID 8 (K): H 8.201 8.201 7.568 0.633 RESID 9 (T): N 113.900 113.900 115.796 -1.896 RESID 9 (T): HA 4.341 4.341 4.506 -0.165 RESID 9 (T): C 173.438 173.438 173.894 -0.456 RESID 9 (T): CA 62.529 62.529 62.337 0.193 RESID 9 (T): CB 69.342 69.342 68.416 0.926 RESID 10 (L): N 124.082 124.082 122.059 2.023 RESID 10 (L): HA 4.858 4.858 5.179 -0.321 RESID 10 (L): C 175.804 175.804 174.971 0.833 RESID 10 (L): CA 53.759 53.759 52.959 0.800 RESID 10 (L): CB 44.653 44.653 44.376 0.277 RESID 10 (L): H 7.786 7.786 7.976 -0.190 RESID 11 (F): N 120.942 120.942 121.181 -0.239 RESID 11 (F): HA 4.862 4.862 4.799 0.063 RESID 11 (F): C 173.578 173.578 174.033 -0.455 RESID 11 (F): CA 56.120 56.120 56.388 -0.268 RESID 11 (F): CB 41.212 41.212 40.899 0.313 RESID 11 (F): H 8.889 8.889 8.372 0.517 RESID 12 (E): N 119.958 119.958 127.599 -7.641 RESID 12 (E): HA 5.539 5.539 4.737 0.802 RESID 12 (E): C 176.295 176.295 175.057 1.238 RESID 12 (E): CA 54.501 54.501 54.938 -0.437 RESID 12 (E): CB 31.768 31.768 30.982 0.786 RESID 12 (E): H 8.285 8.285 8.444 -0.159 RESID 13 (V): N 120.742 120.742 120.174 0.568 RESID 13 (V): HA 4.570 4.570 4.388 0.182 RESID 13 (V): C 173.415 173.415 174.464 -1.049 RESID 13 (V): CA 59.696 59.696 59.075 0.621 RESID 13 (V): CB 36.018 36.018 34.705 1.313 RESID 14 (E): N 122.848 122.848 122.141 0.707 RESID 14 (E): HA 5.226 5.226 5.165 0.061 RESID 14 (E): C 176.295 176.295 176.105 0.190 RESID 14 (E): CA 55.243 55.243 55.069 0.174 RESID 14 (E): CB 32.173 32.173 31.690 0.483 RESID 14 (E): H 8.492 8.492 8.579 -0.087 RESID 15 (G): N 105.005 105.005 110.662 -5.657 RESID 15 (G): C 170.393 170.393 171.939 -1.546 RESID 15 (G): CA 46.002 46.002 43.852 2.151 RESID 15 (G): H 8.454 8.454 8.496 -0.042 RESID 16 (A): N 120.909 120.909 120.599 0.310 RESID 16 (A): HA 5.526 5.526 5.033 0.493 RESID 16 (A): C 176.834 176.834 175.553 1.281 RESID 16 (A): CA 49.644 49.644 49.426 0.218 RESID 16 (A): CB 22.054 22.054 22.563 -0.509 RESID 16 (A): H 8.206 8.206 8.857 -0.651 RESID 17 (V): N 122.567 122.567 121.362 1.205 RESID 17 (V): HA 4.380 4.380 3.941 0.439 RESID 17 (V): C 178.099 178.099 176.393 1.706 RESID 17 (V): CA 63.608 63.608 62.618 0.990 RESID 17 (V): CB 32.105 32.105 32.958 -0.853 RESID 18 (T): N 120.937 120.937 124.569 -3.632 RESID 18 (T): HA 4.601 4.601 4.384 0.217 RESID 18 (T): C 175.312 175.312 174.023 1.289 RESID 18 (T): CA 61.517 61.517 63.366 -1.849 RESID 18 (T): CB 69.814 69.814 69.894 -0.080 RESID 19 (A): N 121.258 121.258 122.871 -1.613 RESID 19 (A): HA 4.458 4.458 4.695 -0.237 RESID 19 (A): C 174.703 174.703 174.861 -0.158 RESID 19 (A): CA 53.017 53.017 51.740 1.277 RESID 19 (A): CB 22.054 22.054 20.828 1.226 RESID 19 (A): H 7.716 7.716 7.688 0.028 RESID 20 (L): N 123.420 123.420 117.628 5.792 RESID 20 (L): HA 4.393 4.393 5.008 -0.615 RESID 20 (L): C 175.499 175.499 174.980 0.519 RESID 20 (L): CA 54.839 54.839 53.211 1.628 RESID 20 (L): CB 41.212 41.212 45.016 -3.804 RESID 20 (L): H 8.711 8.711 8.234 0.477 RESID 21 (L): N 124.718 124.718 120.863 3.855 RESID 21 (L): HA 4.714 4.714 4.871 -0.157 RESID 21 (L): C 174.328 174.328 175.574 -1.246 RESID 21 (L): CA 52.680 52.680 52.081 0.599 RESID 21 (L): CB 41.684 41.684 43.031 -1.347 RESID 21 (L): H 7.773 7.773 8.760 -0.987 RESID 22 (P): HA 4.380 4.380 4.309 0.071 RESID 22 (P): C 175.616 175.616 175.973 -0.357 RESID 22 (P): CA 62.529 62.529 64.192 -1.663 RESID 22 (P): CB 32.240 32.240 31.074 1.166 RESID 23 (A): N 120.693 120.693 119.653 1.040 RESID 23 (A): HA 4.302 4.302 4.469 -0.167 RESID 23 (A): C 176.178 176.178 176.409 -0.231 RESID 23 (A): CA 52.882 52.882 50.810 2.072 RESID 23 (A): CB 17.336 17.336 18.193 -0.857 RESID 23 (A): H 8.675 8.675 7.729 0.946 RESID 24 (A): N 115.540 115.540 119.486 -3.946 RESID 24 (A): HA 3.820 3.820 3.713 0.107 RESID 24 (A): C 175.546 175.546 175.275 0.271 RESID 24 (A): CA 52.613 52.613 52.930 -0.317 RESID 24 (A): CB 16.590 16.590 17.016 -0.426 RESID 24 (A): H 8.381 8.381 7.798 0.583 RESID 25 (E): N 114.082 114.082 116.913 -2.831 RESID 25 (E): HA 5.148 5.148 4.562 0.586 RESID 25 (E): C 175.757 175.757 174.449 1.308 RESID 25 (E): CA 54.911 54.911 53.688 1.223 RESID 25 (E): CB 32.645 32.645 32.465 0.180 RESID 25 (E): H 6.378 6.378 7.090 -0.712 RESID 26 (F): N 117.365 117.365 121.496 -4.131 RESID 26 (F): HA 4.979 4.979 4.793 0.186 RESID 26 (F): C 174.960 174.960 174.687 0.273 RESID 26 (F): CA 56.862 56.862 56.947 -0.085 RESID 26 (F): CB 43.371 43.371 42.938 0.433 RESID 26 (F): H 8.950 8.950 8.920 0.030 RESID 27 (R): N 125.082 125.082 120.618 4.464 RESID 27 (R): HA 4.992 4.992 5.272 -0.280 RESID 27 (R): C 175.148 175.148 174.644 0.504 RESID 27 (R): CA 56.323 56.323 54.809 1.514 RESID 27 (R): CB 32.240 32.240 32.958 -0.718 RESID 27 (R): H 8.799 8.799 8.963 -0.164 RESID 28 (V): N 127.456 127.456 120.330 7.126 RESID 28 (V): HA 4.757 4.757 4.995 -0.238 RESID 28 (V): C 173.602 173.602 173.698 -0.096 RESID 28 (V): CA 60.303 60.303 59.429 0.874 RESID 28 (V): CB 35.681 35.681 35.806 -0.125 RESID 29 (K): N 128.096 128.096 120.959 7.137 RESID 29 (K): HA 4.354 4.354 5.243 -0.889 RESID 29 (K): C 176.740 176.740 174.824 1.916 RESID 29 (K): CA 55.041 55.041 53.272 1.769 RESID 29 (K): CB 34.062 34.062 35.797 -1.735 RESID 29 (K): H 9.268 9.268 9.034 0.234 RESID 30 (L): N 129.600 129.600 123.522 6.078 RESID 30 (L): HA 4.653 4.653 4.235 0.418 RESID 30 (L): C 178.193 178.193 177.382 0.811 RESID 30 (L): CA 54.771 54.771 55.454 -0.683 RESID 30 (L): CB 42.224 42.224 43.432 -1.208 RESID 30 (L): H 9.000 9.000 8.378 0.622 RESID 31 (D): N 120.478 120.478 124.118 -3.640 RESID 31 (D): HA 4.458 4.458 4.423 0.035 RESID 31 (D): C 176.155 176.155 176.427 -0.272 RESID 31 (D): CA 55.918 55.918 56.898 -0.980 RESID 31 (D): CB 39.593 39.593 40.495 -0.902 RESID 31 (D): H 8.698 8.698 8.964 -0.266 RESID 32 (N): N 115.450 115.450 116.851 -1.401 RESID 32 (N): HA 4.588 4.588 4.682 -0.094 RESID 32 (N): C 175.335 175.335 174.161 1.174 RESID 32 (N): CA 53.152 53.152 53.376 -0.224 RESID 32 (N): CB 37.367 37.367 38.856 -1.489 RESID 32 (N): H 7.680 7.680 7.994 -0.314 RESID 33 (E): N 111.790 111.790 117.230 -5.440 RESID 33 (E): HA 3.898 3.898 3.950 -0.052 RESID 33 (E): C 175.733 175.733 174.486 1.247 RESID 33 (E): CA 58.144 58.144 57.482 0.662 RESID 33 (E): CB 28.242 28.242 27.077 1.165 RESID 33 (E): H 8.097 8.097 8.216 -0.119 RESID 34 (H): N 119.193 119.193 118.859 0.334 RESID 34 (H): HA 4.201 4.201 4.788 -0.587 RESID 34 (H): C 173.789 173.789 173.942 -0.153 RESID 34 (H): CA 56.053 56.053 55.246 0.807 RESID 34 (H): CB 30.487 30.487 32.255 -1.768 RESID 34 (H): H 7.890 7.890 8.140 -0.250 RESID 35 (E): HA 5.400 5.400 5.516 -0.116 RESID 35 (E): C 175.944 175.944 176.520 -0.576 RESID 35 (E): CA 55.109 55.109 55.554 -0.445 RESID 35 (E): CB 32.308 32.308 31.413 0.895 RESID 36 (I): N 119.077 119.077 117.924 1.153 RESID 36 (I): HA 4.686 4.686 4.662 0.024 RESID 36 (I): C 173.790 173.790 174.314 -0.524 RESID 36 (I): CA 59.156 59.156 59.624 -0.468 RESID 36 (I): CB 42.696 42.696 41.751 0.945 RESID 37 (I): N 122.787 122.787 118.795 3.992 RESID 37 (I): HA 4.778 4.778 4.563 0.215 RESID 37 (I): C 177.057 177.057 175.481 1.576 RESID 37 (I): CA 59.723 59.723 60.920 -1.197 RESID 37 (I): CB 37.949 37.949 39.221 -1.272 RESID 38 (C): N 122.357 122.357 124.066 -1.709 RESID 38 (C): HA 5.708 5.708 5.273 0.435 RESID 38 (C): C 174.258 174.258 173.392 0.866 RESID 38 (C): CA 56.930 56.930 56.175 0.755 RESID 38 (C): CB 33.252 33.252 29.767 3.485 RESID 38 (C): H 9.512 9.512 8.884 0.628 RESID 39 (H): N 117.101 117.101 124.881 -7.780 RESID 39 (H): HA 5.526 5.526 5.042 0.484 RESID 39 (H): C 174.516 174.516 174.171 0.345 RESID 39 (H): CA 54.097 54.097 55.177 -1.080 RESID 39 (H): CB 31.701 31.701 34.579 -2.878 RESID 39 (H): H 7.597 7.597 8.245 -0.648 RESID 40 (V): N 117.923 117.923 120.093 -2.170 RESID 40 (V): HA 4.614 4.614 4.276 0.338 RESID 40 (V): C 175.804 175.804 174.893 0.911 RESID 40 (V): CA 61.382 61.382 63.089 -1.707 RESID 40 (V): CB 33.396 33.396 31.575 1.821 RESID 41 (S): N 119.242 119.242 122.221 -2.979 RESID 41 (S): HA 4.550 4.550 4.705 -0.155 RESID 41 (S): C 174.656 174.656 175.000 -0.344 RESID 41 (S): CA 58.126 58.126 56.741 1.385 RESID 41 (S): CB 63.470 63.470 65.568 -2.098 RESID 41 (S): H 8.341 8.341 7.929 0.412 RESID 42 (G): N 110.569 110.569 110.677 -0.108 RESID 42 (G): C 173.829 173.829 176.083 -2.254 RESID 42 (G): CA 45.257 45.257 47.222 -1.965 RESID 42 (G): H 8.380 8.380 8.703 -0.323 RESID 43 (K): HA 3.977 3.977 3.974 0.003 RESID 43 (K): C 179.363 179.363 179.028 0.335 RESID 43 (K): CA 59.628 59.628 59.163 0.465 RESID 43 (K): CB 32.510 32.510 32.435 0.075 RESID 44 (V): N 120.404 120.404 117.831 2.573 RESID 44 (V): HA 3.661 3.661 3.777 -0.116 RESID 44 (V): C 179.785 179.785 178.160 1.625 RESID 44 (V): CA 65.425 65.425 65.545 -0.120 RESID 44 (V): CB 31.500 31.500 30.954 0.546 RESID 45 (R): N 123.687 123.687 119.909 3.778 RESID 45 (R): HA 4.054 4.054 4.030 0.024 RESID 45 (R): C 179.504 179.504 178.975 0.529 RESID 45 (R): CA 59.669 59.669 59.004 0.665 RESID 45 (R): CB 30.417 30.417 30.033 0.384 RESID 45 (R): H 8.608 8.608 8.305 0.303 RESID 46 (R): N 118.506 118.506 117.303 1.203 RESID 46 (R): HA 4.148 4.148 4.330 -0.182 RESID 46 (R): C 177.396 177.396 176.745 0.651 RESID 46 (R): CA 58.481 58.481 57.456 1.025 RESID 46 (R): CB 30.554 30.554 29.102 1.452 RESID 46 (R): H 8.474 8.474 7.676 0.798 RESID 47 (S): N 114.263 114.263 114.683 -0.420 RESID 47 (S): HA 4.393 4.393 4.460 -0.067 RESID 47 (S): C 174.070 174.070 174.383 -0.313 RESID 47 (S): CA 59.696 59.696 58.669 1.027 RESID 47 (S): CB 64.013 64.013 64.123 -0.110 RESID 47 (S): H 7.645 7.645 7.538 0.107 RESID 48 (K): N 115.405 115.405 120.292 -4.887 RESID 48 (K): HA 3.990 3.990 3.951 0.039 RESID 48 (K): C 175.804 175.804 175.164 0.640 RESID 48 (K): CA 57.537 57.537 56.967 0.570 RESID 48 (K): CB 29.947 29.947 30.109 -0.162 RESID 48 (K): H 7.821 7.821 7.569 0.252 RESID 49 (I): N 117.265 117.265 120.444 -3.179 RESID 49 (I): HA 4.041 4.041 4.261 -0.220 RESID 49 (I): C 175.125 175.125 176.410 -1.285 RESID 49 (I): CA 61.315 61.315 59.176 2.139 RESID 49 (I): CB 38.919 38.919 38.669 0.250 RESID 50 (R): N 126.687 126.687 127.743 -1.056 RESID 50 (R): HA 4.471 4.471 4.557 -0.086 RESID 50 (R): C 175.007 175.007 175.186 -0.179 RESID 50 (R): CA 55.176 55.176 55.475 -0.299 RESID 50 (R): CB 31.026 31.026 30.772 0.254 RESID 50 (R): H 8.437 8.437 8.508 -0.071 RESID 51 (I): N 127.722 127.722 126.693 1.029 RESID 51 (I): HA 4.276 4.276 3.971 0.305 RESID 51 (I): C 174.726 174.726 175.546 -0.820 RESID 51 (I): CA 60.235 60.235 60.917 -0.682 RESID 51 (I): CB 37.772 37.772 37.516 0.256 RESID 52 (I): N 121.888 121.888 123.790 -1.902 RESID 52 (I): HA 4.781 4.781 4.434 0.347 RESID 52 (I): C 175.733 175.733 175.418 0.315 RESID 52 (I): CA 59.021 59.021 59.193 -0.172 RESID 52 (I): CB 42.089 42.089 39.628 2.461 RESID 53 (I): N 119.363 119.363 123.713 -4.350 RESID 53 (I): HA 3.338 3.338 4.001 -0.663 RESID 53 (I): C 177.021 177.021 176.680 0.341 RESID 53 (I): CA 64.274 64.274 62.497 1.777 RESID 53 (I): CB 37.256 37.256 37.661 -0.405 RESID 54 (G): N 116.136 116.136 116.253 -0.117 RESID 54 (G): C 174.844 174.844 173.657 1.187 RESID 54 (G): CA 45.188 45.188 44.700 0.488 RESID 54 (G): H 8.853 8.853 8.916 -0.063 RESID 55 (D): N 121.946 121.946 121.639 0.307 RESID 55 (D): HA 4.588 4.588 4.673 -0.085 RESID 55 (D): C 175.804 175.804 175.663 0.141 RESID 55 (D): CA 55.200 55.200 53.002 2.198 RESID 55 (D): CB 41.048 41.048 42.217 -1.169 RESID 55 (D): H 8.054 8.054 7.776 0.278 RESID 56 (R): N 120.974 120.974 121.611 -0.637 RESID 56 (R): HA 5.200 5.200 4.709 0.491 RESID 56 (R): C 176.483 176.483 176.113 0.370 RESID 56 (R): CA 54.097 54.097 55.515 -1.418 RESID 56 (R): CB 30.689 30.689 30.009 0.680 RESID 56 (R): H 8.766 8.766 8.486 0.280 RESID 57 (V): N 114.943 114.943 118.557 -3.614 RESID 57 (V): HA 4.965 4.965 4.496 0.469 RESID 57 (V): C 172.243 172.243 173.590 -1.347 RESID 57 (V): CA 58.077 58.077 59.424 -1.347 RESID 57 (V): CB 36.288 36.288 35.072 1.216 RESID 58 (L): N 122.410 122.410 123.301 -0.891 RESID 58 (L): HA 4.731 4.731 4.871 -0.140 RESID 58 (L): C 174.773 174.773 174.647 0.126 RESID 58 (L): CA 53.085 53.085 53.653 -0.568 RESID 58 (L): CB 45.788 45.788 43.273 2.515 RESID 58 (L): H 8.382 8.382 8.261 0.121 RESID 59 (V): N 127.937 127.937 127.503 0.434 RESID 59 (V): HA 4.744 4.744 4.506 0.238 RESID 59 (V): C 174.141 174.141 173.330 0.811 RESID 59 (V): CA 60.279 60.279 59.802 0.477 RESID 59 (V): CB 34.399 34.399 34.800 -0.401 RESID 60 (E): N 124.832 124.832 128.688 -3.856 RESID 60 (E): HA 5.304 5.304 5.212 0.092 RESID 60 (E): C 176.155 176.155 175.357 0.798 RESID 60 (E): CA 54.164 54.164 54.211 -0.047 RESID 60 (E): CB 33.803 33.803 30.932 2.871 RESID 60 (E): H 9.142 9.142 8.047 1.095 RESID 61 (M): N 124.187 124.187 121.817 2.370 RESID 61 (M): HA 4.899 4.899 4.972 -0.073 RESID 61 (M): C 173.953 173.953 173.897 0.056 RESID 61 (M): CA 54.232 54.232 53.394 0.838 RESID 61 (M): CB 37.256 37.256 37.175 0.081 RESID 61 (M): H 8.984 8.984 8.984 -0.000 RESID 62 (S): N 116.623 116.623 117.111 -0.488 RESID 62 (S): HA 4.263 4.263 4.740 -0.477 RESID 62 (S): C 176.413 176.413 174.990 1.423 RESID 62 (S): CA 56.893 56.893 57.488 -0.595 RESID 62 (S): CB 65.362 65.362 63.559 1.803 RESID 62 (S): H 9.167 9.167 8.512 0.654 RESID 63 (I): N 121.187 121.187 124.538 -3.351 RESID 63 (I): HA 3.989 3.989 3.792 0.197 RESID 63 (I): C 176.623 176.623 175.754 0.869 RESID 63 (I): CA 63.878 63.878 61.997 1.881 RESID 63 (I): CB 38.244 38.244 37.127 1.117 RESID 64 (Y): N 120.214 120.214 119.700 0.514 RESID 64 (Y): HA 4.432 4.432 4.275 0.157 RESID 64 (Y): C 177.092 177.092 176.899 0.193 RESID 64 (Y): CA 59.156 59.156 60.205 -1.049 RESID 64 (Y): CB 38.109 38.109 38.442 -0.333 RESID 64 (Y): H 7.762 7.762 7.541 0.221 RESID 65 (D): N 121.338 121.338 114.704 6.634 RESID 65 (D): HA 4.495 4.495 4.708 -0.213 RESID 65 (D): C 177.349 177.349 178.130 -0.781 RESID 65 (D): CA 55.243 55.243 54.763 0.480 RESID 65 (D): CB 40.538 40.538 41.168 -0.630 RESID 65 (D): H 7.798 7.798 8.291 -0.493 RESID 66 (R): N 121.118 121.118 120.854 0.264 RESID 66 (R): HA 4.069 4.069 4.289 -0.220 RESID 66 (R): C 178.448 178.448 177.476 0.972 RESID 66 (R): CA 58.401 58.401 58.656 -0.255 RESID 66 (R): CB 30.184 30.184 29.461 0.723 RESID 66 (R): H 8.382 8.382 8.578 -0.196 RESID 67 (N): N 117.334 117.334 117.616 -0.282 RESID 67 (N): HA 4.601 4.601 4.742 -0.141 RESID 67 (N): C 175.288 175.288 174.878 0.410 RESID 67 (N): CA 54.097 54.097 52.473 1.624 RESID 67 (N): CB 38.514 38.514 37.407 1.107 RESID 67 (N): H 8.194 8.194 8.386 -0.192 RESID 68 (A): N 122.187 122.187 122.387 -0.200 RESID 68 (A): HA 4.575 4.575 4.616 -0.041 RESID 68 (A): C 176.272 176.272 178.240 -1.968 RESID 68 (A): CA 52.478 52.478 53.682 -1.204 RESID 68 (A): CB 19.086 19.086 19.158 -0.072 RESID 68 (A): H 7.658 7.658 7.338 0.320 RESID 69 (K): N 116.931 116.931 117.047 -0.116 RESID 69 (K): HA 4.197 4.197 4.160 0.037 RESID 69 (K): C 176.085 176.085 176.568 -0.483 RESID 69 (K): CA 56.728 56.728 59.042 -2.314 RESID 69 (K): CB 31.566 31.566 32.983 -1.417 RESID 69 (K): H 8.255 8.255 8.053 0.202 RESID 70 (K): N 119.854 119.854 115.701 4.153 RESID 70 (K): HA 5.526 5.526 5.234 0.292 RESID 70 (K): C 175.171 175.171 175.952 -0.781 RESID 70 (K): CA 54.704 54.704 54.413 0.291 RESID 70 (K): CB 36.850 36.850 35.518 1.332 RESID 70 (K): H 8.182 8.182 7.469 0.713 RESID 71 (G): N 103.604 103.604 107.562 -3.958 RESID 71 (G): C 171.541 171.541 172.881 -1.340 RESID 71 (G): CA 45.462 45.462 43.502 1.960 RESID 71 (G): H 7.780 7.780 8.745 -0.965 RESID 72 (R): N 119.187 119.187 120.747 -1.560 RESID 72 (R): HA 4.861 4.861 5.073 -0.212 RESID 72 (R): C 175.570 175.570 175.428 0.142 RESID 72 (R): CA 53.624 53.624 54.774 -1.150 RESID 72 (R): CB 34.129 34.129 30.588 3.541 RESID 72 (R): H 8.007 8.007 7.967 0.040 RESID 73 (I): N 125.721 125.721 125.385 0.336 RESID 73 (I): HA 4.263 4.263 4.816 -0.553 RESID 73 (I): C 175.312 175.312 175.261 0.051 RESID 73 (I): CA 62.259 62.259 60.591 1.668 RESID 73 (I): CB 39.423 39.423 39.769 -0.346 RESID 74 (I): N 120.540 120.540 126.288 -5.748 RESID 74 (I): HA 4.596 4.596 4.282 0.314 RESID 74 (I): C 176.249 176.249 174.326 1.923 RESID 74 (I): CA 60.910 60.910 61.403 -0.493 RESID 74 (I): CB 39.863 39.863 40.027 -0.164 RESID 75 (R): N 118.582 118.582 117.545 1.037 RESID 75 (R): HA 4.289 4.289 4.328 -0.039 RESID 75 (R): C 173.883 173.883 174.091 -0.208 RESID 75 (R): CA 56.390 56.390 55.250 1.140 RESID 75 (R): CB 34.669 34.669 32.340 2.329 RESID 75 (R): H 7.397 7.397 7.772 -0.375 RESID 76 (R): N 125.606 125.606 122.113 3.493 RESID 76 (R): HA 4.609 4.609 4.246 0.363 RESID 76 (R): C 175.312 175.312 176.096 -0.784 RESID 76 (R): CA 55.810 55.810 55.826 -0.016 RESID 76 (R): CB 31.094 31.094 30.396 0.698 RESID 76 (R): H 9.094 9.094 8.181 0.913 RESID 77 (L): N 128.575 128.575 123.799 4.776 RESID 77 (L): HA 4.372 4.372 4.233 0.139 RESID 77 (L): C 176.225 176.225 176.695 -0.470 RESID 77 (L): CA 54.704 54.704 55.067 -0.363 RESID 77 (L): CB 42.292 42.292 42.212 0.080 RESID 77 (L): H 8.742 8.742 8.198 0.544 RESID 78 (K): N 119.592 119.592 121.636 -2.044 RESID 78 (K): HA 4.302 4.302 4.127 0.175 RESID 78 (K): C 176.296 176.296 178.144 -1.848 RESID 78 (K): CA 56.390 56.390 56.808 -0.418 RESID 78 (K): CB 33.994 33.994 32.585 1.409 RESID 78 (K): H 8.090 8.090 8.228 -0.138 RESID 79 (G): N 110.854 110.854 111.302 -0.448 RESID 79 (G): C 174.328 174.328 174.911 -0.583 RESID 79 (G): CA 44.990 44.990 45.205 -0.215 RESID 79 (G): H 8.520 8.520 8.516 0.004 RESID 80 (T): N 114.187 114.187 115.549 -1.362 RESID 80 (T): HA 4.237 4.237 4.218 0.019 RESID 80 (T): C 175.054 175.054 174.287 0.767 RESID 80 (T): CA 62.242 62.242 63.188 -0.946 RESID 80 (T): CB 69.826 69.826 69.358 0.468 RESID 81 (S): N 117.958 117.958 115.830 2.128 RESID 81 (S): HA 4.449 4.449 4.658 -0.209 RESID 81 (S): C 174.703 174.703 172.857 1.846 RESID 81 (S): CA 58.481 58.481 57.758 0.723 RESID 81 (S): CB 63.338 63.338 65.072 -1.734 RESID 81 (S): H 8.474 8.474 7.698 0.776 RESID 82 (D): HA 4.280 4.280 4.668 -0.388 RESID 82 (D): C 177.115 177.115 177.100 0.015 RESID 82 (D): CA 55.176 55.176 54.830 0.346 RESID 82 (D): CB 42.359 42.359 41.438 0.921 RESID 83 (R): N 121.531 121.531 116.836 4.695 RESID 83 (R): HA 4.346 4.346 4.001 0.345 RESID 83 (R): C 176.342 176.342 176.795 -0.453 RESID 83 (R): CA 56.053 56.053 58.580 -2.527 RESID 83 (R): CB 30.891 30.891 29.387 1.504 RESID 83 (R): H 8.259 8.259 8.513 -0.254 RESID 84 (T): N 116.462 116.462 112.004 4.458 RESID 84 (T): HA 4.333 4.333 4.341 -0.008 RESID 84 (T): C 174.445 174.445 174.304 0.141 RESID 84 (T): CA 62.254 62.254 63.183 -0.929 RESID 84 (T): CB 69.833 69.833 70.159 -0.326 RESID 85 (I): N 123.762 123.762 119.128 4.634 RESID 85 (I): HA 4.188 4.188 3.887 0.301 RESID 85 (I): C 176.155 176.155 174.325 1.830 RESID 85 (I): CA 61.112 61.112 62.584 -1.472 RESID 85 (I): CB 38.919 38.919 35.823 3.096 RESID 86 (S): N 120.214 120.214 114.791 5.423 RESID 86 (S): HA 4.451 4.451 4.627 -0.176 RESID 86 (S): C 174.586 174.586 174.245 0.341 RESID 86 (S): CA 58.212 58.212 57.995 0.217 RESID 86 (S): CB 63.271 63.271 63.776 -0.505 RESID 86 (S): H 8.377 8.377 8.308 0.069 N HA C CA CB H RESID 3 (K): 5.826 -0.089 1.008 -0.006 3.579 0.065 RESID 4 (D): 1.833 -0.408 -1.190 -1.627 -1.550 -0.273 RESID 5 (E): 0.069 0.159 -1.321 -2.524 0.449 0.560 RESID 6 (K): 3.644 -0.122 1.333 1.254 0.939 0.735 RESID 7 (S): 3.415 -0.382 0.200 1.103 -0.348 0.613 RESID 8 (K): 0.627 0.171 -0.255 -2.501 0.128 0.633 RESID 9 (T): -1.896 -0.165 -0.456 0.193 0.926 ----- RESID 10 (L): 2.023 -0.321 0.833 0.800 0.277 -0.190 RESID 11 (F): -0.239 0.063 -0.455 -0.268 0.313 0.517 RESID 12 (E): -7.641 0.802 1.238 -0.437 0.786 -0.159 RESID 13 (V): 0.568 0.182 -1.049 0.621 1.313 ----- RESID 14 (E): 0.707 0.061 0.190 0.174 0.483 -0.087 RESID 15 (G): -5.657 ----- -1.546 2.151 ----- -0.042 RESID 16 (A): 0.310 0.493 1.281 0.218 -0.509 -0.651 RESID 17 (V): 1.205 0.439 1.706 0.990 -0.853 ----- RESID 18 (T): -3.632 0.217 1.289 -1.849 -0.080 ----- RESID 19 (A): -1.613 -0.237 -0.158 1.277 1.226 0.028 RESID 20 (L): 5.792 -0.615 0.519 1.628 -3.804 0.477 RESID 21 (L): 3.855 -0.157 -1.246 0.599 -1.347 -0.987 RESID 22 (P): ----- 0.071 -0.357 -1.663 1.166 ----- RESID 23 (A): 1.040 -0.167 -0.231 2.072 -0.857 0.946 RESID 24 (A): -3.946 0.107 0.271 -0.317 -0.426 0.583 RESID 25 (E): -2.831 0.586 1.308 1.223 0.180 -0.712 RESID 26 (F): -4.131 0.186 0.273 -0.085 0.433 0.030 RESID 27 (R): 4.464 -0.280 0.504 1.514 -0.718 -0.164 RESID 28 (V): 7.126 -0.238 -0.096 0.874 -0.125 ----- RESID 29 (K): 7.137 -0.889 1.916 1.769 -1.735 0.234 RESID 30 (L): 6.078 0.418 0.811 -0.683 -1.208 0.622 RESID 31 (D): -3.640 0.035 -0.272 -0.980 -0.902 -0.266 RESID 32 (N): -1.401 -0.094 1.174 -0.224 -1.489 -0.314 RESID 33 (E): -5.440 -0.052 1.247 0.662 1.165 -0.119 RESID 34 (H): 0.334 -0.587 -0.153 0.807 -1.768 -0.250 RESID 35 (E): ----- -0.116 -0.576 -0.445 0.895 ----- RESID 36 (I): 1.153 0.024 -0.524 -0.468 0.945 ----- RESID 37 (I): 3.992 0.215 1.576 -1.197 -1.272 ----- RESID 38 (C): -1.709 0.435 0.866 0.755 3.485 0.628 RESID 39 (H): -7.780 0.484 0.345 -1.080 -2.878 -0.648 RESID 40 (V): -2.170 0.338 0.911 -1.707 1.821 ----- RESID 41 (S): -2.979 -0.155 -0.344 1.385 -2.098 0.412 RESID 42 (G): -0.108 ----- -2.254 -1.965 ----- -0.323 RESID 43 (K): ----- 0.003 0.335 0.465 0.075 ----- RESID 44 (V): 2.573 -0.116 1.625 -0.120 0.546 ----- RESID 45 (R): 3.778 0.024 0.529 0.665 0.384 0.303 RESID 46 (R): 1.203 -0.182 0.651 1.025 1.452 0.798 RESID 47 (S): -0.420 -0.067 -0.313 1.027 -0.110 0.107 RESID 48 (K): -4.887 0.039 0.640 0.570 -0.162 0.252 RESID 49 (I): -3.179 -0.220 -1.285 2.139 0.250 ----- RESID 50 (R): -1.056 -0.086 -0.179 -0.299 0.254 -0.071 RESID 51 (I): 1.029 0.305 -0.820 -0.682 0.256 ----- RESID 52 (I): -1.902 0.347 0.315 -0.172 2.461 ----- RESID 53 (I): -4.350 -0.663 0.341 1.777 -0.405 ----- RESID 54 (G): -0.117 ----- 1.187 0.488 ----- -0.063 RESID 55 (D): 0.307 -0.085 0.141 2.198 -1.169 0.278 RESID 56 (R): -0.637 0.491 0.370 -1.418 0.680 0.280 RESID 57 (V): -3.614 0.469 -1.347 -1.347 1.216 ----- RESID 58 (L): -0.891 -0.140 0.126 -0.568 2.515 0.121 RESID 59 (V): 0.434 0.238 0.811 0.477 -0.401 ----- RESID 60 (E): -3.856 0.092 0.798 -0.047 2.871 1.095 RESID 61 (M): 2.370 -0.073 0.056 0.838 0.081 -0.000 RESID 62 (S): -0.488 -0.477 1.423 -0.595 1.803 0.654 RESID 63 (I): -3.351 0.197 0.869 1.881 1.117 ----- RESID 64 (Y): 0.514 0.157 0.193 -1.049 -0.333 0.221 RESID 65 (D): 6.634 -0.213 -0.781 0.480 -0.630 -0.493 RESID 66 (R): 0.264 -0.220 0.972 -0.255 0.723 -0.196 RESID 67 (N): -0.282 -0.141 0.410 1.624 1.107 -0.192 RESID 68 (A): -0.200 -0.041 -1.968 -1.204 -0.072 0.320 RESID 69 (K): -0.116 0.037 -0.483 -2.314 -1.417 0.202 RESID 70 (K): 4.153 0.292 -0.781 0.291 1.332 0.713 RESID 71 (G): -3.958 ----- -1.340 1.960 ----- -0.965 RESID 72 (R): -1.560 -0.212 0.142 -1.150 3.541 0.040 RESID 73 (I): 0.336 -0.553 0.051 1.668 -0.346 ----- RESID 74 (I): -5.748 0.314 1.923 -0.493 -0.164 ----- RESID 75 (R): 1.037 -0.039 -0.208 1.140 2.329 -0.375 RESID 76 (R): 3.493 0.363 -0.784 -0.016 0.698 0.913 RESID 77 (L): 4.776 0.139 -0.470 -0.363 0.080 0.544 RESID 78 (K): -2.044 0.175 -1.848 -0.418 1.409 -0.138 RESID 79 (G): -0.448 ----- -0.583 -0.215 ----- 0.004 RESID 80 (T): -1.362 0.019 0.767 -0.946 0.468 ----- RESID 81 (S): 2.128 -0.209 1.846 0.723 -1.734 0.776 RESID 82 (D): ----- -0.388 0.015 0.346 0.921 ----- RESID 83 (R): 4.695 0.345 -0.453 -2.527 1.504 -0.254 RESID 84 (T): 4.458 -0.008 0.141 -0.929 -0.326 ----- RESID 85 (I): 4.634 0.301 1.830 -1.472 3.096 ----- RESID 86 (S): 5.423 -0.176 0.341 0.217 -0.505 0.069 DATA CS_STAT_INFO N RMS: 3.420 ppm Count: 81 Average Difference: -0.179 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 90 Average Difference: -0.002 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 85 Average Difference: -0.152 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 85 Average Difference: -0.026 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 80 Average Difference: -0.290 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 59 Average Difference: -0.116 +/- 0.473 ppm