For BMRB entry 25069: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.419 -0.210 RESID 2 (A): C 173.983 173.983 176.184 -2.201 RESID 2 (A): CA 51.602 51.602 51.639 -0.037 RESID 2 (A): CB 19.876 19.876 19.188 0.688 RESID 3 (S): N 121.630 121.630 116.421 5.209 RESID 3 (S): C 172.689 172.689 174.632 -1.943 RESID 3 (S): CA 56.943 56.943 58.482 -1.539 RESID 3 (S): CB 63.102 63.102 61.894 1.208 RESID 3 (S): H 9.907 9.907 8.346 1.561 RESID 4 (P): C 179.695 179.695 178.059 1.636 RESID 4 (P): CA 65.734 65.734 65.424 0.310 RESID 4 (P): CB 31.780 31.780 31.435 0.345 RESID 5 (L): N 118.522 118.522 117.893 0.629 RESID 5 (L): HA 4.031 4.031 4.051 -0.020 RESID 5 (L): C 177.968 177.968 178.398 -0.430 RESID 5 (L): CA 57.648 57.648 57.511 0.137 RESID 5 (L): CB 42.635 42.635 41.998 0.637 RESID 5 (L): H 8.277 8.277 7.391 0.886 RESID 6 (E): N 118.997 118.997 119.714 -0.717 RESID 6 (E): HA 3.696 3.696 3.929 -0.233 RESID 6 (E): C 180.177 180.177 178.826 1.351 RESID 6 (E): CA 60.339 60.339 59.934 0.405 RESID 6 (E): CB 29.834 29.834 29.376 0.458 RESID 6 (E): H 8.130 8.130 8.656 -0.526 RESID 7 (K): N 117.838 117.838 117.582 0.256 RESID 7 (K): HA 3.996 3.996 4.126 -0.130 RESID 7 (K): C 178.764 178.764 178.847 -0.083 RESID 7 (K): CA 59.356 59.356 58.148 1.208 RESID 7 (K): CB 32.159 32.159 31.688 0.471 RESID 7 (K): H 8.341 8.341 7.944 0.397 RESID 8 (A): N 122.327 122.327 121.976 0.351 RESID 8 (A): HA 3.979 3.979 4.199 -0.220 RESID 8 (A): C 179.482 179.482 179.391 0.091 RESID 8 (A): CA 55.168 55.168 54.532 0.636 RESID 8 (A): CB 18.294 18.294 18.220 0.074 RESID 8 (A): H 8.082 8.082 7.784 0.298 RESID 9 (L): N 118.212 118.212 118.360 -0.148 RESID 9 (L): HA 3.947 3.947 3.932 0.015 RESID 9 (L): C 178.844 178.844 178.514 0.330 RESID 9 (L): CA 58.209 58.209 57.448 0.761 RESID 9 (L): CB 41.616 41.616 41.000 0.616 RESID 9 (L): H 8.042 8.042 7.881 0.161 RESID 10 (D): N 117.997 117.997 119.969 -1.972 RESID 10 (D): HA 4.387 4.387 4.424 -0.037 RESID 10 (D): C 179.582 179.582 178.658 0.924 RESID 10 (D): CA 57.770 57.770 57.791 -0.021 RESID 10 (D): CB 40.994 40.994 41.191 -0.197 RESID 10 (D): H 7.587 7.587 7.724 -0.137 RESID 11 (V): N 120.702 120.702 119.271 1.431 RESID 11 (V): HA 3.737 3.737 3.849 -0.112 RESID 11 (V): C 180.061 180.061 178.077 1.984 RESID 11 (V): CA 66.144 66.144 65.661 0.483 RESID 11 (V): CB 31.626 31.626 31.598 0.028 RESID 11 (V): H 8.099 8.099 7.597 0.502 RESID 12 (M): N 123.185 123.185 119.493 3.692 RESID 12 (M): HA 3.921 3.921 4.469 -0.548 RESID 12 (M): C 178.871 178.871 178.011 0.860 RESID 12 (M): CA 60.784 60.784 58.933 1.851 RESID 12 (M): CB 32.579 32.579 32.512 0.067 RESID 12 (M): H 8.454 8.454 7.840 0.614 RESID 13 (V): N 118.900 118.900 120.680 -1.780 RESID 13 (V): HA 3.925 3.925 3.833 0.092 RESID 13 (V): C 177.712 177.712 178.319 -0.607 RESID 13 (V): CA 66.680 66.680 66.237 0.443 RESID 13 (V): CB 33.247 33.247 30.708 2.539 RESID 13 (V): H 8.117 8.117 7.734 0.383 RESID 14 (S): N 114.675 114.675 115.331 -0.656 RESID 14 (S): HA 3.966 3.966 3.833 0.133 RESID 14 (S): C 178.306 178.306 176.394 1.912 RESID 14 (S): CA 61.937 61.937 60.792 1.145 RESID 14 (S): CB 62.474 62.474 62.940 -0.466 RESID 14 (S): H 8.935 8.935 7.723 1.212 RESID 15 (T): N 117.582 117.582 119.091 -1.509 RESID 15 (T): HA 4.190 4.190 3.967 0.223 RESID 15 (T): C 174.459 174.459 175.723 -1.264 RESID 15 (T): CA 67.683 67.683 66.555 1.129 RESID 15 (T): CB 68.187 68.187 68.611 -0.424 RESID 15 (T): H 8.543 8.543 8.162 0.381 RESID 16 (F): N 118.606 118.606 122.109 -3.503 RESID 16 (F): HA 3.369 3.369 3.557 -0.188 RESID 16 (F): C 176.480 176.480 176.369 0.111 RESID 16 (F): CA 62.481 62.481 61.692 0.789 RESID 16 (F): CB 39.236 39.236 38.311 0.925 RESID 16 (F): H 6.809 6.809 7.616 -0.807 RESID 17 (H): N 114.536 114.536 116.543 -2.007 RESID 17 (H): HA 4.726 4.726 3.969 0.757 RESID 17 (H): C 177.124 177.124 177.555 -0.431 RESID 17 (H): CA 57.727 57.727 57.969 -0.242 RESID 17 (H): CB 30.148 30.148 29.308 0.840 RESID 17 (H): H 6.955 6.955 7.822 -0.867 RESID 18 (K): N 120.739 120.739 120.817 -0.078 RESID 18 (K): HA 3.718 3.718 4.060 -0.342 RESID 18 (K): C 177.006 177.006 177.713 -0.707 RESID 18 (K): CA 58.868 58.868 58.931 -0.063 RESID 18 (K): CB 32.114 32.114 32.091 0.023 RESID 18 (K): H 7.820 7.820 7.497 0.323 RESID 19 (Y): N 112.545 112.545 117.539 -4.994 RESID 19 (Y): HA 4.139 4.139 4.294 -0.155 RESID 19 (Y): C 176.218 176.218 177.914 -1.696 RESID 19 (Y): CA 59.898 59.898 60.949 -1.051 RESID 19 (Y): CB 40.457 40.457 39.179 1.278 RESID 19 (Y): H 6.730 6.730 7.571 -0.841 RESID 20 (S): N 113.404 113.404 115.745 -2.341 RESID 20 (S): HA 3.385 3.385 3.890 -0.505 RESID 20 (S): C 176.961 176.961 176.139 0.822 RESID 20 (S): CA 61.866 61.866 62.103 -0.237 RESID 20 (S): CB 60.904 60.904 62.764 -1.860 RESID 20 (S): H 8.493 8.493 8.241 0.252 RESID 21 (G): N 109.001 109.001 105.630 3.371 RESID 21 (G): C 173.502 173.502 174.133 -0.631 RESID 21 (G): CA 45.539 45.539 44.718 0.821 RESID 21 (G): H 7.512 7.512 7.623 -0.111 RESID 22 (K): N 120.754 120.754 118.482 2.272 RESID 22 (K): HA 3.795 3.795 4.294 -0.499 RESID 22 (K): C 177.354 177.354 176.412 0.942 RESID 22 (K): CA 60.007 60.007 57.071 2.936 RESID 22 (K): CB 32.983 32.983 33.549 -0.566 RESID 22 (K): H 6.958 6.958 7.729 -0.771 RESID 23 (E): N 115.305 115.305 117.363 -2.058 RESID 23 (E): HA 4.458 4.458 4.446 0.012 RESID 23 (E): C 176.733 176.733 175.623 1.110 RESID 23 (E): CA 54.435 54.435 55.279 -0.844 RESID 23 (E): CB 34.354 34.354 31.906 2.448 RESID 23 (E): H 9.425 9.425 7.655 1.770 RESID 24 (G): N 112.542 112.542 113.502 -0.960 RESID 24 (G): C 173.486 173.486 173.624 -0.138 RESID 24 (G): CA 46.342 46.342 45.003 1.339 RESID 24 (G): H 8.879 8.879 8.363 0.516 RESID 25 (D): N 125.117 125.117 123.539 1.578 RESID 25 (D): HA 4.283 4.283 4.767 -0.484 RESID 25 (D): C 179.177 179.177 176.204 2.973 RESID 25 (D): CA 55.114 55.114 53.684 1.430 RESID 25 (D): CB 41.736 41.736 42.269 -0.533 RESID 25 (D): H 8.423 8.423 8.468 -0.045 RESID 26 (K): N 131.175 131.175 120.458 10.717 RESID 26 (K): HA 4.196 4.196 4.361 -0.165 RESID 26 (K): C 176.638 176.638 176.228 0.410 RESID 26 (K): CA 57.968 57.968 56.444 1.524 RESID 26 (K): CB 31.223 31.223 32.694 -1.471 RESID 26 (K): H 9.247 9.247 8.708 0.539 RESID 27 (F): N 118.593 118.593 116.794 1.799 RESID 27 (F): HA 4.699 4.699 4.988 -0.289 RESID 27 (F): C 173.452 173.452 174.206 -0.754 RESID 27 (F): CA 56.032 56.032 57.829 -1.797 RESID 27 (F): CB 39.091 39.091 41.109 -2.018 RESID 27 (F): H 9.335 9.335 8.599 0.736 RESID 28 (K): N 113.854 113.854 118.952 -5.098 RESID 28 (K): HA 5.004 5.004 5.336 -0.332 RESID 28 (K): C 174.468 174.468 175.183 -0.715 RESID 28 (K): CA 55.287 55.287 54.923 0.364 RESID 28 (K): CB 39.018 39.018 37.431 1.587 RESID 28 (K): H 6.985 6.985 7.539 -0.554 RESID 29 (L): N 124.858 124.858 124.868 -0.010 RESID 29 (L): HA 5.013 5.013 4.516 0.497 RESID 29 (L): C 175.791 175.791 176.158 -0.367 RESID 29 (L): CA 52.599 52.599 53.697 -1.098 RESID 29 (L): CB 43.557 43.557 42.058 1.499 RESID 29 (L): H 9.454 9.454 9.074 0.380 RESID 30 (N): N 122.896 122.896 122.238 0.658 RESID 30 (N): HA 4.578 4.578 4.998 -0.420 RESID 30 (N): C 174.969 174.969 176.565 -1.596 RESID 30 (N): CA 51.098 51.098 52.318 -1.220 RESID 30 (N): CB 37.358 37.358 39.559 -2.201 RESID 30 (N): H 9.560 9.560 8.264 1.296 RESID 31 (K): N 115.136 115.136 120.321 -5.185 RESID 31 (K): HA 3.870 3.870 3.839 0.031 RESID 31 (K): C 177.992 177.992 178.374 -0.382 RESID 31 (K): CA 61.035 61.035 60.814 0.221 RESID 31 (K): CB 32.205 32.205 31.814 0.391 RESID 31 (K): H 8.204 8.204 8.886 -0.682 RESID 32 (S): N 113.755 113.755 114.374 -0.619 RESID 32 (S): HA 3.939 3.939 4.083 -0.144 RESID 32 (S): C 177.484 177.484 176.533 0.951 RESID 32 (S): CA 61.374 61.374 61.711 -0.337 RESID 32 (S): CB 62.733 62.733 62.724 0.009 RESID 32 (S): H 7.575 7.575 8.235 -0.660 RESID 33 (E): N 122.657 122.657 121.597 1.060 RESID 33 (E): HA 3.913 3.913 4.169 -0.256 RESID 33 (E): C 178.560 178.560 179.258 -0.698 RESID 33 (E): CA 58.842 58.842 57.823 1.019 RESID 33 (E): CB 31.199 31.199 29.083 2.116 RESID 33 (E): H 8.608 8.608 7.783 0.825 RESID 34 (L): N 117.375 117.375 122.843 -5.468 RESID 34 (L): HA 3.805 3.805 3.863 -0.058 RESID 34 (L): C 177.693 177.693 178.085 -0.392 RESID 34 (L): CA 57.776 57.776 58.493 -0.717 RESID 34 (L): CB 41.697 41.697 41.750 -0.053 RESID 34 (L): H 8.859 8.859 8.800 0.059 RESID 35 (K): N 117.418 117.418 118.863 -1.445 RESID 35 (K): HA 3.526 3.526 2.736 0.790 RESID 35 (K): C 179.129 179.129 178.629 0.500 RESID 35 (K): CA 60.166 60.166 60.096 0.070 RESID 35 (K): CB 31.759 31.759 31.573 0.186 RESID 35 (K): H 7.901 7.901 8.208 -0.307 RESID 36 (E): N 120.491 120.491 119.511 0.980 RESID 36 (E): HA 3.719 3.719 4.021 -0.302 RESID 36 (E): C 176.354 176.354 179.248 -2.894 RESID 36 (E): CA 59.969 59.969 59.145 0.824 RESID 36 (E): CB 29.393 29.393 29.707 -0.314 RESID 36 (E): H 7.619 7.619 7.540 0.079 RESID 37 (L): N 120.058 120.058 120.867 -0.809 RESID 37 (L): HA 2.425 2.425 2.887 -0.462 RESID 37 (L): C 179.412 179.412 178.857 0.555 RESID 37 (L): CA 59.437 59.437 57.455 1.982 RESID 37 (L): CB 41.804 41.804 41.703 0.101 RESID 37 (L): H 7.762 7.762 8.168 -0.406 RESID 38 (L): N 116.987 116.987 119.850 -2.863 RESID 38 (L): HA 3.665 3.665 4.111 -0.446 RESID 38 (L): C 178.279 178.279 179.637 -1.358 RESID 38 (L): CA 58.678 58.678 58.523 0.155 RESID 38 (L): CB 42.314 42.314 40.797 1.517 RESID 38 (L): H 8.532 8.532 8.741 -0.209 RESID 39 (T): N 108.650 108.650 112.479 -3.829 RESID 39 (T): HA 3.693 3.693 4.028 -0.335 RESID 39 (T): C 176.231 176.231 176.967 -0.736 RESID 39 (T): CA 65.997 65.997 66.526 -0.529 RESID 39 (T): CB 69.618 69.618 68.440 1.178 RESID 39 (T): H 7.883 7.883 8.674 -0.791 RESID 40 (R): N 115.482 115.482 119.541 -4.059 RESID 40 (R): HA 4.152 4.152 4.303 -0.151 RESID 40 (R): C 178.520 178.520 178.590 -0.070 RESID 40 (R): CA 58.035 58.035 58.133 -0.098 RESID 40 (R): CB 31.245 31.245 30.816 0.430 RESID 40 (R): H 8.015 8.015 8.036 -0.021 RESID 41 (E): N 112.106 112.106 116.206 -4.100 RESID 41 (E): HA 4.834 4.834 4.471 0.363 RESID 41 (E): C 177.856 177.856 176.835 1.021 RESID 41 (E): CA 55.198 55.198 56.206 -1.008 RESID 41 (E): CB 30.321 30.321 30.686 -0.365 RESID 41 (E): H 8.463 8.463 8.346 0.117 RESID 42 (L): N 119.287 119.287 121.800 -2.513 RESID 42 (L): HA 5.052 5.052 4.938 0.114 RESID 42 (L): C 174.457 174.457 174.696 -0.239 RESID 42 (L): CA 52.838 52.838 52.402 0.436 RESID 42 (L): CB 44.083 44.083 42.296 1.787 RESID 42 (L): H 7.688 7.688 7.977 -0.289 RESID 43 (P): HA 4.204 4.204 4.262 -0.058 RESID 43 (P): C 179.969 179.969 178.739 1.230 RESID 43 (P): CA 65.689 65.689 66.181 -0.492 RESID 43 (P): CB 30.827 30.827 31.949 -1.122 RESID 44 (S): N 114.352 114.352 112.430 1.922 RESID 44 (S): HA 4.093 4.093 4.244 -0.151 RESID 44 (S): C 175.709 175.709 176.245 -0.536 RESID 44 (S): CA 60.793 60.793 60.862 -0.069 RESID 44 (S): CB 62.400 62.400 62.842 -0.442 RESID 44 (S): H 8.674 8.674 8.452 0.222 RESID 45 (F): N 121.558 121.558 121.142 0.416 RESID 45 (F): HA 4.152 4.152 4.330 -0.178 RESID 45 (F): C 176.441 176.441 176.490 -0.049 RESID 45 (F): CA 60.334 60.334 60.686 -0.352 RESID 45 (F): CB 39.789 39.789 39.259 0.530 RESID 45 (F): H 7.952 7.952 8.143 -0.191 RESID 46 (L): N 117.590 117.590 117.303 0.287 RESID 46 (L): HA 3.836 3.836 4.430 -0.594 RESID 46 (L): C 178.236 178.236 179.212 -0.976 RESID 46 (L): CA 56.144 56.144 55.766 0.378 RESID 46 (L): CB 42.516 42.516 42.531 -0.015 RESID 46 (L): H 7.906 7.906 8.439 -0.533 RESID 47 (G): N 104.817 104.817 107.729 -2.912 RESID 47 (G): C 174.665 174.665 175.609 -0.944 RESID 47 (G): CA 45.985 45.985 46.572 -0.587 RESID 47 (G): H 7.646 7.646 8.206 -0.560 RESID 48 (K): N 120.422 120.422 119.717 0.705 RESID 48 (K): HA 4.152 4.152 4.068 0.084 RESID 48 (K): C 177.029 177.029 176.650 0.379 RESID 48 (K): CA 56.480 56.480 57.345 -0.865 RESID 48 (K): CB 32.252 32.252 32.965 -0.713 RESID 48 (K): H 8.400 8.400 7.258 1.142 RESID 49 (R): N 119.815 119.815 118.948 0.867 RESID 49 (R): HA 4.303 4.303 4.503 -0.200 RESID 49 (R): C 175.183 175.183 174.657 0.526 RESID 49 (R): CA 55.699 55.699 56.109 -0.410 RESID 49 (R): CB 29.507 29.507 31.099 -1.592 RESID 49 (R): H 7.801 7.801 7.801 0.000 RESID 50 (T): N 110.525 110.525 115.945 -5.420 RESID 50 (T): HA 4.091 4.091 4.148 -0.057 RESID 50 (T): C 174.108 174.108 173.895 0.213 RESID 50 (T): CA 61.579 61.579 61.111 0.467 RESID 50 (T): CB 69.136 69.136 68.232 0.904 RESID 50 (T): H 7.808 7.808 8.379 -0.571 RESID 51 (D): N 121.073 121.073 122.601 -1.528 RESID 51 (D): HA 4.560 4.560 4.811 -0.251 RESID 51 (D): C 175.715 175.715 177.028 -1.313 RESID 51 (D): CA 53.054 53.054 53.367 -0.313 RESID 51 (D): CB 41.811 41.811 42.629 -0.818 RESID 51 (D): H 7.924 7.924 7.346 0.578 RESID 52 (E): N 120.418 120.418 122.110 -1.692 RESID 52 (E): HA 4.042 4.042 4.350 -0.308 RESID 52 (E): C 178.726 178.726 178.580 0.146 RESID 52 (E): CA 59.560 59.560 60.361 -0.801 RESID 52 (E): CB 29.384 29.384 29.780 -0.396 RESID 52 (E): H 8.515 8.515 9.051 -0.536 RESID 53 (A): N 120.807 120.807 122.113 -1.306 RESID 53 (A): HA 4.036 4.036 4.124 -0.088 RESID 53 (A): C 180.416 180.416 179.563 0.853 RESID 53 (A): CA 55.141 55.141 54.979 0.162 RESID 53 (A): CB 17.944 17.944 17.919 0.025 RESID 53 (A): H 8.242 8.242 8.478 -0.236 RESID 54 (A): N 121.069 121.069 122.075 -1.006 RESID 54 (A): HA 3.927 3.927 3.994 -0.067 RESID 54 (A): C 180.846 180.846 179.677 1.169 RESID 54 (A): CA 54.977 54.977 54.748 0.229 RESID 54 (A): CB 18.337 18.337 17.968 0.369 RESID 54 (A): H 7.874 7.874 7.337 0.537 RESID 55 (F): N 118.066 118.066 118.245 -0.179 RESID 55 (F): HA 3.967 3.967 4.060 -0.093 RESID 55 (F): C 177.160 177.160 177.976 -0.816 RESID 55 (F): CA 62.029 62.029 61.826 0.203 RESID 55 (F): CB 38.832 38.832 38.111 0.721 RESID 55 (F): H 8.013 8.013 7.763 0.250 RESID 56 (Q): N 118.474 118.474 119.379 -0.905 RESID 56 (Q): HA 3.740 3.740 4.009 -0.269 RESID 56 (Q): C 178.531 178.531 178.256 0.275 RESID 56 (Q): CA 58.832 58.832 59.105 -0.273 RESID 56 (Q): CB 27.854 27.854 28.262 -0.408 RESID 56 (Q): H 8.265 8.265 8.647 -0.382 RESID 57 (K): N 119.207 119.207 120.680 -1.473 RESID 57 (K): HA 3.853 3.853 4.154 -0.301 RESID 57 (K): C 178.458 178.458 179.648 -1.190 RESID 57 (K): CA 59.077 59.077 58.730 0.347 RESID 57 (K): CB 32.134 32.134 32.043 0.091 RESID 57 (K): H 7.622 7.622 8.252 -0.630 RESID 58 (L): N 119.398 119.398 122.658 -3.260 RESID 58 (L): HA 3.905 3.905 3.929 -0.024 RESID 58 (L): C 178.444 178.444 178.213 0.231 RESID 58 (L): CA 58.121 58.121 57.898 0.223 RESID 58 (L): CB 41.654 41.654 41.627 0.027 RESID 58 (L): H 7.504 7.504 8.468 -0.964 RESID 59 (M): N 116.434 116.434 119.983 -3.549 RESID 59 (M): HA 3.614 3.614 3.919 -0.305 RESID 59 (M): C 177.513 177.513 177.916 -0.403 RESID 59 (M): CA 58.765 58.765 59.581 -0.816 RESID 59 (M): CB 31.060 31.060 32.155 -1.095 RESID 59 (M): H 8.049 8.049 8.804 -0.755 RESID 60 (S): N 111.447 111.447 114.747 -3.300 RESID 60 (S): HA 4.066 4.066 4.147 -0.081 RESID 60 (S): C 175.986 175.986 177.165 -1.179 RESID 60 (S): CA 61.416 61.416 61.139 0.277 RESID 60 (S): CB 62.945 62.945 62.215 0.730 RESID 60 (S): H 7.839 7.839 8.177 -0.338 RESID 61 (N): N 117.559 117.559 121.087 -3.528 RESID 61 (N): HA 4.350 4.350 4.562 -0.212 RESID 61 (N): C 176.377 176.377 176.906 -0.529 RESID 61 (N): CA 55.003 55.003 55.514 -0.511 RESID 61 (N): CB 38.873 38.873 38.441 0.431 RESID 61 (N): H 7.615 7.615 7.775 -0.160 RESID 62 (L): N 117.926 117.926 117.695 0.231 RESID 62 (L): HA 4.028 4.028 4.231 -0.203 RESID 62 (L): C 178.394 178.394 177.755 0.639 RESID 62 (L): CA 56.997 56.997 56.864 0.133 RESID 62 (L): CB 43.402 43.402 42.195 1.207 RESID 62 (L): H 7.719 7.719 8.192 -0.473 RESID 63 (D): N 115.899 115.899 119.011 -3.112 RESID 63 (D): HA 4.568 4.568 4.859 -0.291 RESID 63 (D): C 176.866 176.866 176.496 0.370 RESID 63 (D): CA 52.740 52.740 53.994 -1.254 RESID 63 (D): CB 39.486 39.486 39.877 -0.391 RESID 63 (D): H 7.707 7.707 8.457 -0.750 RESID 64 (S): N 121.158 121.158 121.766 -0.608 RESID 64 (S): HA 4.080 4.080 4.352 -0.272 RESID 64 (S): C 175.780 175.780 175.521 0.259 RESID 64 (S): CA 60.698 60.698 60.243 0.455 RESID 64 (S): CB 63.034 63.034 63.370 -0.336 RESID 64 (S): H 8.034 8.034 8.659 -0.625 RESID 65 (N): N 115.443 115.443 118.977 -3.534 RESID 65 (N): HA 4.664 4.664 4.566 0.098 RESID 65 (N): C 174.775 174.775 175.450 -0.675 RESID 65 (N): CA 51.999 51.999 53.816 -1.817 RESID 65 (N): CB 37.171 37.171 38.608 -1.437 RESID 65 (N): H 8.055 8.055 8.613 -0.558 RESID 66 (R): N 114.242 114.242 117.107 -2.865 RESID 66 (R): HA 3.927 3.927 4.554 -0.627 RESID 66 (R): C 175.354 175.354 175.224 0.130 RESID 66 (R): CA 57.159 57.159 57.255 -0.097 RESID 66 (R): CB 26.853 26.853 27.399 -0.546 RESID 66 (R): H 7.560 7.560 8.171 -0.611 RESID 67 (D): N 118.260 118.260 119.241 -0.981 RESID 67 (D): HA 4.602 4.602 4.763 -0.161 RESID 67 (D): C 177.143 177.143 175.526 1.617 RESID 67 (D): CA 53.019 53.019 53.046 -0.027 RESID 67 (D): CB 40.704 40.704 41.846 -1.142 RESID 67 (D): H 8.406 8.406 8.738 -0.332 RESID 68 (N): N 115.091 115.091 115.027 0.064 RESID 68 (N): HA 3.979 3.979 4.463 -0.484 RESID 68 (N): C 173.046 173.046 173.522 -0.476 RESID 68 (N): CA 55.337 55.337 54.303 1.034 RESID 68 (N): CB 37.890 37.890 37.682 0.207 RESID 68 (N): H 10.021 10.021 8.559 1.462 RESID 69 (E): N 115.671 115.671 117.016 -1.345 RESID 69 (E): HA 4.698 4.698 5.035 -0.337 RESID 69 (E): C 175.335 175.335 175.456 -0.121 RESID 69 (E): CA 54.871 54.871 54.745 0.126 RESID 69 (E): CB 35.633 35.633 33.028 2.605 RESID 69 (E): H 7.724 7.724 7.703 0.021 RESID 70 (V): N 124.606 124.606 125.677 -1.071 RESID 70 (V): HA 5.135 5.135 4.434 0.701 RESID 70 (V): C 175.876 175.876 176.699 -0.823 RESID 70 (V): CA 61.142 61.142 62.201 -1.059 RESID 70 (V): CB 33.557 33.557 32.193 1.364 RESID 70 (V): H 9.814 9.814 8.724 1.090 RESID 71 (D): N 127.612 127.612 127.663 -0.051 RESID 71 (D): HA 5.025 5.025 5.438 -0.413 RESID 71 (D): C 175.018 175.018 177.585 -2.567 RESID 71 (D): CA 52.561 52.561 53.138 -0.577 RESID 71 (D): CB 41.979 41.979 42.902 -0.923 RESID 71 (D): H 8.896 8.896 9.478 -0.582 RESID 72 (F): N 117.738 117.738 118.031 -0.293 RESID 72 (F): C 177.390 177.390 177.683 -0.293 RESID 72 (F): CA 63.026 63.026 62.376 0.650 RESID 72 (F): CB 39.228 39.228 38.300 0.928 RESID 72 (F): H 8.993 8.993 8.237 0.756 RESID 73 (Q): N 120.479 120.479 119.006 1.473 RESID 73 (Q): HA 3.804 3.804 4.101 -0.297 RESID 73 (Q): C 178.583 178.583 178.557 0.026 RESID 73 (Q): CA 60.060 60.060 59.256 0.804 RESID 73 (Q): CB 27.828 27.828 28.666 -0.838 RESID 73 (Q): H 8.246 8.246 9.341 -1.095 RESID 74 (E): N 120.179 120.179 119.383 0.796 RESID 74 (E): HA 3.844 3.844 4.060 -0.216 RESID 74 (E): C 180.584 180.584 179.230 1.354 RESID 74 (E): CA 59.013 59.013 59.206 -0.193 RESID 74 (E): CB 30.406 30.406 29.573 0.833 RESID 74 (E): H 8.782 8.782 8.658 0.124 RESID 75 (Y): N 122.109 122.109 121.324 0.785 RESID 75 (Y): HA 4.012 4.012 4.297 -0.285 RESID 75 (Y): C 175.383 175.383 177.172 -1.789 RESID 75 (Y): CA 60.223 60.223 61.304 -1.081 RESID 75 (Y): CB 38.790 38.790 38.983 -0.193 RESID 75 (Y): H 8.619 8.619 8.421 0.198 RESID 76 (S): N 117.790 117.790 115.398 2.392 RESID 76 (S): HA 3.326 3.326 4.031 -0.705 RESID 76 (S): C 176.930 176.930 177.021 -0.091 RESID 76 (S): CA 62.377 62.377 61.795 0.582 RESID 76 (S): CB 62.573 62.573 63.034 -0.461 RESID 76 (S): H 8.654 8.654 8.428 0.226 RESID 77 (V): N 123.033 123.033 123.733 -0.700 RESID 77 (V): HA 3.579 3.579 3.824 -0.245 RESID 77 (V): C 178.969 178.969 177.900 1.069 RESID 77 (V): CA 66.096 66.096 65.831 0.265 RESID 77 (V): CB 31.977 31.977 30.331 1.646 RESID 77 (V): H 7.844 7.844 8.685 -0.841 RESID 78 (F): N 121.473 121.473 121.818 -0.345 RESID 78 (F): HA 4.348 4.348 4.091 0.257 RESID 78 (F): C 177.726 177.726 176.681 1.045 RESID 78 (F): CA 59.329 59.329 60.710 -1.381 RESID 78 (F): CB 38.544 38.544 38.388 0.156 RESID 78 (F): H 7.439 7.439 7.590 -0.151 RESID 79 (L): N 118.574 118.574 118.302 0.272 RESID 79 (L): HA 3.230 3.230 3.180 0.050 RESID 79 (L): C 178.837 178.837 178.707 0.130 RESID 79 (L): CA 57.730 57.730 57.593 0.137 RESID 79 (L): CB 40.452 40.452 40.860 -0.408 RESID 79 (L): H 8.298 8.298 7.485 0.813 RESID 80 (S): N 112.827 112.827 116.181 -3.354 RESID 80 (S): HA 3.978 3.978 3.973 0.005 RESID 80 (S): C 175.796 175.796 176.642 -0.846 RESID 80 (S): CA 62.278 62.278 62.100 0.178 RESID 80 (S): CB 63.148 63.148 62.358 0.789 RESID 80 (S): H 7.728 7.728 8.530 -0.802 RESID 81 (S): N 117.584 117.584 118.644 -1.060 RESID 81 (S): HA 4.151 4.151 4.165 -0.014 RESID 81 (S): C 176.761 176.761 176.595 0.166 RESID 81 (S): CA 61.673 61.673 62.063 -0.390 RESID 81 (S): CB 62.441 62.441 62.825 -0.384 RESID 81 (S): H 7.703 7.703 7.992 -0.289 RESID 82 (I): N 122.194 122.194 121.760 0.434 RESID 82 (I): HA 3.648 3.648 3.516 0.132 RESID 82 (I): C 178.743 178.743 177.407 1.336 RESID 82 (I): CA 64.149 64.149 65.473 -1.324 RESID 82 (I): CB 36.725 36.725 37.145 -0.420 RESID 82 (I): H 7.490 7.490 7.877 -0.387 RESID 83 (A): N 123.288 123.288 121.697 1.591 RESID 83 (A): HA 3.814 3.814 3.924 -0.110 RESID 83 (A): C 179.019 179.019 179.904 -0.885 RESID 83 (A): CA 55.527 55.527 55.044 0.483 RESID 83 (A): CB 17.649 17.649 18.200 -0.551 RESID 83 (A): H 8.190 8.190 7.771 0.419 RESID 84 (M): N 114.549 114.549 118.513 -3.964 RESID 84 (M): HA 4.660 4.660 3.946 0.714 RESID 84 (M): C 174.776 174.776 178.606 -3.830 RESID 84 (M): CA 58.603 58.603 59.507 -0.904 RESID 84 (M): CB 37.147 37.147 32.650 4.497 RESID 84 (M): H 8.060 8.060 8.232 -0.172 RESID 85 (M): N 114.638 114.638 117.882 -3.244 RESID 85 (M): HA 4.079 4.079 4.220 -0.141 RESID 85 (M): C 178.153 178.153 179.117 -0.964 RESID 85 (M): CA 58.444 58.444 56.843 1.601 RESID 85 (M): CB 32.523 32.523 30.919 1.605 RESID 85 (M): H 8.097 8.097 8.617 -0.520 RESID 86 (S): N 114.719 114.719 114.953 -0.234 RESID 86 (S): HA 4.184 4.184 4.253 -0.069 RESID 86 (S): C 176.656 176.656 176.748 -0.092 RESID 86 (S): CA 60.867 60.867 61.671 -0.804 RESID 86 (S): CB 63.250 63.250 62.994 0.256 RESID 86 (S): H 8.119 8.119 8.774 -0.655 RESID 87 (N): N 119.754 119.754 119.853 -0.099 RESID 87 (N): HA 4.578 4.578 4.563 0.015 RESID 87 (N): C 176.062 176.062 177.490 -1.428 RESID 87 (N): CA 56.176 56.176 56.280 -0.104 RESID 87 (N): CB 38.748 38.748 38.890 -0.142 RESID 87 (N): H 8.328 8.328 7.677 0.651 RESID 88 (E): N 117.928 117.928 119.085 -1.157 RESID 88 (E): HA 3.739 3.739 4.119 -0.380 RESID 88 (E): C 177.870 177.870 178.645 -0.775 RESID 88 (E): CA 58.932 58.932 58.816 0.115 RESID 88 (E): CB 29.281 29.281 29.373 -0.093 RESID 88 (E): H 7.747 7.747 8.593 -0.846 RESID 89 (F): N 116.133 116.133 119.126 -2.993 RESID 89 (F): HA 4.169 4.169 4.461 -0.292 RESID 89 (F): C 176.404 176.404 176.172 0.232 RESID 89 (F): CA 59.056 59.056 58.357 0.699 RESID 89 (F): CB 38.842 38.842 39.741 -0.899 RESID 89 (F): H 7.465 7.465 8.359 -0.894 RESID 90 (F): N 119.130 119.130 121.354 -2.224 RESID 90 (F): HA 4.055 4.055 4.082 -0.027 RESID 90 (F): C 176.420 176.420 176.605 -0.185 RESID 90 (F): CA 59.770 59.770 60.943 -1.173 RESID 90 (F): CB 39.313 39.313 39.261 0.052 RESID 90 (F): H 7.537 7.537 7.721 -0.184 RESID 91 (E): N 118.971 118.971 118.006 0.965 RESID 91 (E): HA 3.740 3.740 4.076 -0.336 RESID 91 (E): C 176.491 176.491 177.281 -0.790 RESID 91 (E): CA 57.231 57.231 57.182 0.049 RESID 91 (E): CB 30.048 30.048 30.029 0.019 RESID 91 (E): H 7.938 7.938 7.992 -0.054 RESID 92 (G): N 105.912 105.912 105.829 0.083 RESID 92 (G): C 173.288 173.288 173.531 -0.243 RESID 92 (G): CA 45.064 45.064 45.004 0.060 RESID 92 (G): H 7.201 7.201 7.748 -0.547 RESID 93 (F): N 118.877 118.877 120.525 -1.648 RESID 93 (F): C 174.128 174.128 173.175 0.953 RESID 93 (F): CA 56.209 56.209 53.962 2.247 RESID 93 (F): CB 38.770 38.770 41.306 -2.536 RESID 93 (F): H 7.844 7.844 7.473 0.371 RESID 94 (P): HA 4.206 4.206 4.551 -0.345 RESID 94 (P): C 176.669 176.669 175.764 0.905 RESID 94 (P): CA 63.701 63.701 62.940 0.762 RESID 94 (P): CB 31.836 31.836 30.519 1.317 RESID 95 (D): N 118.031 118.031 124.067 -6.036 RESID 95 (D): HA 4.407 4.407 4.579 -0.172 RESID 95 (D): C 176.139 176.139 177.107 -0.968 RESID 95 (D): CA 54.481 54.481 54.737 -0.256 RESID 95 (D): CB 41.021 41.021 42.331 -1.310 RESID 95 (D): H 8.144 8.144 8.909 -0.765 RESID 96 (K): N 119.472 119.472 118.731 0.741 RESID 96 (K): HA 4.137 4.137 4.150 -0.013 RESID 96 (K): C 176.212 176.212 177.015 -0.803 RESID 96 (K): CA 56.179 56.179 57.621 -1.442 RESID 96 (K): CB 32.783 32.783 32.168 0.615 RESID 96 (K): H 7.980 7.980 7.676 0.304 RESID 97 (Q): N 120.185 120.185 119.350 0.835 RESID 97 (Q): HA 4.421 4.421 4.653 -0.232 RESID 97 (Q): C 173.700 173.700 174.225 -0.525 RESID 97 (Q): CA 53.803 53.803 52.662 1.141 RESID 97 (Q): CB 28.732 28.732 27.926 0.806 RESID 97 (Q): H 8.007 8.007 7.610 0.397 RESID 98 (P): HA 4.243 4.243 4.463 -0.220 RESID 98 (P): C 176.605 176.605 176.529 0.076 RESID 98 (P): CA 63.014 63.014 63.353 -0.339 RESID 98 (P): CB 31.937 31.937 31.753 0.184 RESID 99 (R): N 120.677 120.677 115.383 5.294 RESID 99 (R): HA 4.145 4.145 3.915 0.230 RESID 99 (R): C 176.053 176.053 175.706 0.347 RESID 99 (R): CA 55.972 55.972 57.696 -1.724 RESID 99 (R): CB 30.894 30.894 28.224 2.671 RESID 99 (R): H 8.254 8.254 8.499 -0.245 RESID 100 (K): N 122.775 122.775 117.236 5.539 RESID 100 (K): HA 4.144 4.144 4.337 -0.193 RESID 100 (K): C 175.376 175.376 175.387 -0.011 RESID 100 (K): CA 56.396 56.396 56.480 -0.084 RESID 100 (K): CB 33.289 33.289 33.408 -0.119 RESID 100 (K): H 8.230 8.230 7.954 0.276 N HA C CA CB H RESID 3 (S): 5.209 ----- -1.943 -1.539 1.208 1.561 RESID 4 (P): ----- ----- 1.636 0.310 0.345 ----- RESID 5 (L): 0.629 -0.020 -0.430 0.137 0.637 0.886 RESID 6 (E): -0.717 -0.233 1.351 0.405 0.458 -0.526 RESID 7 (K): 0.256 -0.130 -0.083 1.208 0.471 0.397 RESID 8 (A): 0.351 -0.220 0.091 0.636 0.074 0.298 RESID 9 (L): -0.148 0.015 0.330 0.761 0.616 0.161 RESID 10 (D): -1.972 -0.037 0.924 -0.021 -0.197 -0.137 RESID 11 (V): 1.431 -0.112 1.984 0.483 0.028 0.502 RESID 12 (M): 3.692 -0.548 0.860 1.851 0.067 0.614 RESID 13 (V): -1.780 0.092 -0.607 0.443 2.539 0.383 RESID 14 (S): -0.656 0.133 1.912 1.145 -0.466 1.212 RESID 15 (T): -1.509 0.223 -1.264 1.129 -0.424 0.381 RESID 16 (F): -3.503 -0.188 0.111 0.789 0.925 -0.807 RESID 17 (H): -2.007 0.757 -0.431 -0.242 0.840 -0.867 RESID 18 (K): -0.078 -0.342 -0.707 -0.063 0.023 0.323 RESID 19 (Y): -4.994 -0.155 -1.696 -1.051 1.278 -0.841 RESID 20 (S): -2.341 -0.505 0.822 -0.237 -1.860 0.252 RESID 21 (G): 3.371 ----- -0.631 0.821 ----- -0.111 RESID 22 (K): 2.272 -0.499 0.942 2.936 -0.566 -0.771 RESID 23 (E): -2.058 0.012 1.110 -0.844 2.448 1.770 RESID 24 (G): -0.960 ----- -0.138 1.339 ----- 0.516 RESID 25 (D): 1.578 -0.484 2.973 1.430 -0.533 -0.045 RESID 26 (K): 10.717 -0.165 0.410 1.524 -1.471 0.539 RESID 27 (F): 1.799 -0.289 -0.754 -1.797 -2.018 0.736 RESID 28 (K): -5.098 -0.332 -0.715 0.364 1.587 -0.554 RESID 29 (L): -0.010 0.497 -0.367 -1.098 1.499 0.380 RESID 30 (N): 0.658 -0.420 -1.596 -1.220 -2.201 1.296 RESID 31 (K): -5.185 0.031 -0.382 0.221 0.391 -0.682 RESID 32 (S): -0.619 -0.144 0.951 -0.337 0.009 -0.660 RESID 33 (E): 1.060 -0.256 -0.698 1.019 2.116 0.825 RESID 34 (L): -5.468 -0.058 -0.392 -0.717 -0.053 0.059 RESID 35 (K): -1.445 0.790 0.500 0.070 0.186 -0.307 RESID 36 (E): 0.980 -0.302 -2.894 0.824 -0.314 0.079 RESID 37 (L): -0.809 -0.462 0.555 1.982 0.101 -0.406 RESID 38 (L): -2.863 -0.446 -1.358 0.155 1.517 -0.209 RESID 39 (T): -3.829 -0.335 -0.736 -0.529 1.178 -0.791 RESID 40 (R): -4.059 -0.151 -0.070 -0.098 0.430 -0.021 RESID 41 (E): -4.100 0.363 1.021 -1.008 -0.365 0.117 RESID 42 (L): -2.513 0.114 -0.239 0.436 1.787 -0.289 RESID 43 (P): ----- -0.058 1.230 -0.492 -1.122 ----- RESID 44 (S): 1.922 -0.151 -0.536 -0.069 -0.442 0.222 RESID 45 (F): 0.416 -0.178 -0.049 -0.352 0.530 -0.191 RESID 46 (L): 0.287 -0.594 -0.976 0.378 -0.015 -0.533 RESID 47 (G): -2.912 ----- -0.944 -0.587 ----- -0.560 RESID 48 (K): 0.705 0.084 0.379 -0.865 -0.713 1.142 RESID 49 (R): 0.867 -0.200 0.526 -0.410 -1.592 0.000 RESID 50 (T): -5.420 -0.057 0.213 0.467 0.904 -0.571 RESID 51 (D): -1.528 -0.251 -1.313 -0.313 -0.818 0.578 RESID 52 (E): -1.692 -0.308 0.146 -0.801 -0.396 -0.536 RESID 53 (A): -1.306 -0.088 0.853 0.162 0.025 -0.236 RESID 54 (A): -1.006 -0.067 1.169 0.229 0.369 0.537 RESID 55 (F): -0.179 -0.093 -0.816 0.203 0.721 0.250 RESID 56 (Q): -0.905 -0.269 0.275 -0.273 -0.408 -0.382 RESID 57 (K): -1.473 -0.301 -1.190 0.347 0.091 -0.630 RESID 58 (L): -3.260 -0.024 0.231 0.223 0.027 -0.964 RESID 59 (M): -3.549 -0.305 -0.403 -0.816 -1.095 -0.755 RESID 60 (S): -3.300 -0.081 -1.179 0.277 0.730 -0.338 RESID 61 (N): -3.528 -0.212 -0.529 -0.511 0.431 -0.160 RESID 62 (L): 0.231 -0.203 0.639 0.133 1.207 -0.473 RESID 63 (D): -3.112 -0.291 0.370 -1.254 -0.391 -0.750 RESID 64 (S): -0.608 -0.272 0.259 0.455 -0.336 -0.625 RESID 65 (N): -3.534 0.098 -0.675 -1.817 -1.437 -0.558 RESID 66 (R): -2.865 -0.627 0.130 -0.097 -0.546 -0.611 RESID 67 (D): -0.981 -0.161 1.617 -0.027 -1.142 -0.332 RESID 68 (N): 0.064 -0.484 -0.476 1.034 0.207 1.462 RESID 69 (E): -1.345 -0.337 -0.121 0.126 2.605 0.021 RESID 70 (V): -1.071 0.701 -0.823 -1.059 1.364 1.090 RESID 71 (D): -0.051 -0.413 -2.567 -0.577 -0.923 -0.582 RESID 72 (F): -0.293 ----- -0.293 0.650 0.928 0.756 RESID 73 (Q): 1.473 -0.297 0.026 0.804 -0.838 -1.095 RESID 74 (E): 0.796 -0.216 1.354 -0.193 0.833 0.124 RESID 75 (Y): 0.785 -0.285 -1.789 -1.081 -0.193 0.198 RESID 76 (S): 2.392 -0.705 -0.091 0.582 -0.461 0.226 RESID 77 (V): -0.700 -0.245 1.069 0.265 1.646 -0.841 RESID 78 (F): -0.345 0.257 1.045 -1.381 0.156 -0.151 RESID 79 (L): 0.272 0.050 0.130 0.137 -0.408 0.813 RESID 80 (S): -3.354 0.005 -0.846 0.178 0.789 -0.802 RESID 81 (S): -1.060 -0.014 0.166 -0.390 -0.384 -0.289 RESID 82 (I): 0.434 0.132 1.336 -1.324 -0.420 -0.387 RESID 83 (A): 1.591 -0.110 -0.885 0.483 -0.551 0.419 RESID 84 (M): -3.964 0.714 -3.830 -0.904 4.497 -0.172 RESID 85 (M): -3.244 -0.141 -0.964 1.601 1.605 -0.520 RESID 86 (S): -0.234 -0.069 -0.092 -0.804 0.256 -0.655 RESID 87 (N): -0.099 0.015 -1.428 -0.104 -0.142 0.651 RESID 88 (E): -1.157 -0.380 -0.775 0.115 -0.093 -0.846 RESID 89 (F): -2.993 -0.292 0.232 0.699 -0.899 -0.894 RESID 90 (F): -2.224 -0.027 -0.185 -1.173 0.052 -0.184 RESID 91 (E): 0.965 -0.336 -0.790 0.049 0.019 -0.054 RESID 92 (G): 0.083 ----- -0.243 0.060 ----- -0.547 RESID 93 (F): -1.648 ----- 0.953 2.247 -2.536 0.371 RESID 94 (P): ----- -0.345 0.905 0.762 1.317 ----- RESID 95 (D): -6.036 -0.172 -0.968 -0.256 -1.310 -0.765 RESID 96 (K): 0.741 -0.013 -0.803 -1.442 0.615 0.304 RESID 97 (Q): 0.835 -0.232 -0.525 1.141 0.806 0.397 RESID 98 (P): ----- -0.220 0.076 -0.339 0.184 ----- RESID 99 (R): 5.294 0.230 0.347 -1.724 2.671 -0.245 RESID 100 (K): 5.539 -0.193 -0.011 -0.084 -0.119 0.276 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 94 Average Difference: 0.745 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 99 Average Difference: 0.119 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 99 Average Difference: 0.134 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 99 Average Difference: -0.039 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 95 Average Difference: -0.198 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 94 Average Difference: 0.033 +/- 0.635 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.559 -0.350 RESID 2 (A): C 173.983 173.983 177.303 -3.320 RESID 2 (A): CA 51.602 51.602 51.586 0.016 RESID 2 (A): CB 19.876 19.876 18.315 1.561 RESID 3 (S): N 121.630 121.630 116.341 5.289 RESID 3 (S): C 172.689 172.689 173.600 -0.911 RESID 3 (S): CA 56.943 56.943 60.051 -3.108 RESID 3 (S): CB 63.102 63.102 61.600 1.502 RESID 3 (S): H 9.907 9.907 8.034 1.873 RESID 4 (P): C 179.695 179.695 177.910 1.785 RESID 4 (P): CA 65.734 65.734 65.667 0.067 RESID 4 (P): CB 31.780 31.780 31.430 0.350 RESID 5 (L): N 118.522 118.522 118.443 0.079 RESID 5 (L): HA 4.031 4.031 3.982 0.050 RESID 5 (L): C 177.968 177.968 178.358 -0.390 RESID 5 (L): CA 57.648 57.648 58.166 -0.519 RESID 5 (L): CB 42.635 42.635 41.791 0.844 RESID 5 (L): H 8.277 8.277 7.605 0.672 RESID 6 (E): N 118.997 118.997 118.282 0.715 RESID 6 (E): HA 3.696 3.696 4.008 -0.312 RESID 6 (E): C 180.177 180.177 179.446 0.731 RESID 6 (E): CA 60.339 60.339 59.246 1.093 RESID 6 (E): CB 29.834 29.834 28.938 0.896 RESID 6 (E): H 8.130 8.130 8.110 0.020 RESID 7 (K): N 117.838 117.838 118.020 -0.182 RESID 7 (K): HA 3.996 3.996 4.200 -0.204 RESID 7 (K): C 178.764 178.764 178.709 0.055 RESID 7 (K): CA 59.356 59.356 57.898 1.458 RESID 7 (K): CB 32.159 32.159 31.746 0.413 RESID 7 (K): H 8.341 8.341 7.568 0.773 RESID 8 (A): N 122.327 122.327 122.157 0.170 RESID 8 (A): HA 3.979 3.979 4.227 -0.248 RESID 8 (A): C 179.482 179.482 179.434 0.048 RESID 8 (A): CA 55.168 55.168 54.394 0.774 RESID 8 (A): CB 18.294 18.294 17.992 0.302 RESID 8 (A): H 8.082 8.082 7.766 0.316 RESID 9 (L): N 118.212 118.212 117.855 0.357 RESID 9 (L): HA 3.947 3.947 3.901 0.046 RESID 9 (L): C 178.844 178.844 178.744 0.100 RESID 9 (L): CA 58.209 58.209 57.525 0.684 RESID 9 (L): CB 41.616 41.616 41.160 0.456 RESID 9 (L): H 8.042 8.042 7.848 0.194 RESID 10 (D): N 117.997 117.997 119.008 -1.011 RESID 10 (D): HA 4.387 4.387 4.416 -0.029 RESID 10 (D): C 179.582 179.582 178.473 1.109 RESID 10 (D): CA 57.770 57.770 57.117 0.653 RESID 10 (D): CB 40.994 40.994 40.976 0.018 RESID 10 (D): H 7.587 7.587 7.608 -0.021 RESID 11 (V): N 120.702 120.702 119.937 0.765 RESID 11 (V): HA 3.737 3.737 3.759 -0.022 RESID 11 (V): C 180.061 180.061 177.779 2.282 RESID 11 (V): CA 66.144 66.144 65.408 0.736 RESID 11 (V): CB 31.626 31.626 31.679 -0.053 RESID 11 (V): H 8.099 8.099 7.734 0.365 RESID 12 (M): N 123.185 123.185 120.923 2.262 RESID 12 (M): HA 3.921 3.921 4.363 -0.442 RESID 12 (M): C 178.871 178.871 178.189 0.682 RESID 12 (M): CA 60.784 60.784 58.136 2.648 RESID 12 (M): CB 32.579 32.579 31.898 0.681 RESID 12 (M): H 8.454 8.454 7.903 0.551 RESID 13 (V): N 118.900 118.900 119.357 -0.457 RESID 13 (V): HA 3.925 3.925 3.862 0.063 RESID 13 (V): C 177.712 177.712 178.523 -0.811 RESID 13 (V): CA 66.680 66.680 66.643 0.037 RESID 13 (V): CB 33.247 33.247 30.339 2.908 RESID 13 (V): H 8.117 8.117 7.759 0.358 RESID 14 (S): N 114.675 114.675 115.335 -0.660 RESID 14 (S): HA 3.966 3.966 3.643 0.323 RESID 14 (S): C 178.306 178.306 176.379 1.927 RESID 14 (S): CA 61.937 61.937 61.016 0.921 RESID 14 (S): CB 62.474 62.474 62.854 -0.380 RESID 14 (S): H 8.935 8.935 7.680 1.255 RESID 15 (T): N 117.582 117.582 119.614 -2.032 RESID 15 (T): HA 4.190 4.190 4.006 0.184 RESID 15 (T): C 174.459 174.459 175.888 -1.429 RESID 15 (T): CA 67.683 67.683 66.763 0.920 RESID 15 (T): CB 68.187 68.187 68.625 -0.438 RESID 15 (T): H 8.543 8.543 8.003 0.540 RESID 16 (F): N 118.606 118.606 121.906 -3.300 RESID 16 (F): HA 3.369 3.369 3.633 -0.264 RESID 16 (F): C 176.480 176.480 176.603 -0.123 RESID 16 (F): CA 62.481 62.481 61.848 0.633 RESID 16 (F): CB 39.236 39.236 38.767 0.469 RESID 16 (F): H 6.809 6.809 8.193 -1.383 RESID 17 (H): N 114.536 114.536 116.972 -2.436 RESID 17 (H): HA 4.726 4.726 4.087 0.639 RESID 17 (H): C 177.124 177.124 176.898 0.226 RESID 17 (H): CA 57.727 57.727 57.843 -0.116 RESID 17 (H): CB 30.148 30.148 29.551 0.597 RESID 17 (H): H 6.955 6.955 7.795 -0.840 RESID 18 (K): N 120.739 120.739 119.732 1.007 RESID 18 (K): HA 3.718 3.718 4.059 -0.341 RESID 18 (K): C 177.006 177.006 177.825 -0.819 RESID 18 (K): CA 58.868 58.868 58.789 0.078 RESID 18 (K): CB 32.114 32.114 32.164 -0.050 RESID 18 (K): H 7.820 7.820 7.548 0.272 RESID 19 (Y): N 112.545 112.545 116.318 -3.773 RESID 19 (Y): HA 4.139 4.139 4.374 -0.235 RESID 19 (Y): C 176.218 176.218 177.621 -1.403 RESID 19 (Y): CA 59.898 59.898 60.187 -0.289 RESID 19 (Y): CB 40.457 40.457 39.511 0.946 RESID 19 (Y): H 6.730 6.730 7.559 -0.829 RESID 20 (S): N 113.404 113.404 114.450 -1.046 RESID 20 (S): HA 3.385 3.385 4.531 -1.146 RESID 20 (S): C 176.961 176.961 176.061 0.900 RESID 20 (S): CA 61.866 61.866 60.480 1.386 RESID 20 (S): CB 60.904 60.904 62.947 -2.043 RESID 20 (S): H 8.493 8.493 8.078 0.415 RESID 21 (G): N 109.001 109.001 108.297 0.704 RESID 21 (G): C 173.502 173.502 174.343 -0.841 RESID 21 (G): CA 45.539 45.539 45.237 0.302 RESID 21 (G): H 7.512 7.512 7.543 -0.031 RESID 22 (K): N 120.754 120.754 118.153 2.601 RESID 22 (K): HA 3.795 3.795 4.416 -0.621 RESID 22 (K): C 177.354 177.354 176.271 1.083 RESID 22 (K): CA 60.007 60.007 56.897 3.110 RESID 22 (K): CB 32.983 32.983 34.133 -1.150 RESID 22 (K): H 6.958 6.958 7.776 -0.818 RESID 23 (E): N 115.305 115.305 117.205 -1.900 RESID 23 (E): HA 4.458 4.458 4.540 -0.082 RESID 23 (E): C 176.733 176.733 176.020 0.713 RESID 23 (E): CA 54.435 54.435 55.186 -0.751 RESID 23 (E): CB 34.354 34.354 31.860 2.494 RESID 23 (E): H 9.425 9.425 8.859 0.566 RESID 24 (G): N 112.542 112.542 112.085 0.457 RESID 24 (G): C 173.486 173.486 173.537 -0.051 RESID 24 (G): CA 46.342 46.342 46.133 0.209 RESID 24 (G): H 8.879 8.879 8.534 0.345 RESID 25 (D): N 125.117 125.117 120.016 5.101 RESID 25 (D): HA 4.283 4.283 4.871 -0.588 RESID 25 (D): C 179.177 179.177 175.871 3.306 RESID 25 (D): CA 55.114 55.114 52.536 2.578 RESID 25 (D): CB 41.736 41.736 42.647 -0.911 RESID 25 (D): H 8.423 8.423 7.854 0.569 RESID 26 (K): N 131.175 131.175 122.284 8.891 RESID 26 (K): HA 4.196 4.196 4.296 -0.100 RESID 26 (K): C 176.638 176.638 176.385 0.253 RESID 26 (K): CA 57.968 57.968 57.568 0.400 RESID 26 (K): CB 31.223 31.223 32.717 -1.494 RESID 26 (K): H 9.247 9.247 8.896 0.351 RESID 27 (F): N 118.593 118.593 115.839 2.754 RESID 27 (F): HA 4.699 4.699 5.069 -0.370 RESID 27 (F): C 173.452 173.452 174.198 -0.746 RESID 27 (F): CA 56.032 56.032 58.163 -2.131 RESID 27 (F): CB 39.091 39.091 40.182 -1.091 RESID 27 (F): H 9.335 9.335 8.496 0.839 RESID 28 (K): N 113.854 113.854 119.771 -5.917 RESID 28 (K): HA 5.004 5.004 5.431 -0.427 RESID 28 (K): C 174.468 174.468 175.249 -0.781 RESID 28 (K): CA 55.287 55.287 55.341 -0.054 RESID 28 (K): CB 39.018 39.018 37.298 1.720 RESID 28 (K): H 6.985 6.985 7.747 -0.762 RESID 29 (L): N 124.858 124.858 125.837 -0.979 RESID 29 (L): HA 5.013 5.013 4.841 0.172 RESID 29 (L): C 175.791 175.791 176.673 -0.882 RESID 29 (L): CA 52.599 52.599 53.483 -0.884 RESID 29 (L): CB 43.557 43.557 41.795 1.762 RESID 29 (L): H 9.454 9.454 9.054 0.400 RESID 30 (N): N 122.896 122.896 122.498 0.398 RESID 30 (N): HA 4.578 4.578 5.018 -0.440 RESID 30 (N): C 174.969 174.969 176.594 -1.625 RESID 30 (N): CA 51.098 51.098 52.165 -1.067 RESID 30 (N): CB 37.358 37.358 39.569 -2.211 RESID 30 (N): H 9.560 9.560 8.108 1.452 RESID 31 (K): N 115.136 115.136 119.462 -4.326 RESID 31 (K): HA 3.870 3.870 3.878 -0.008 RESID 31 (K): C 177.992 177.992 178.536 -0.544 RESID 31 (K): CA 61.035 61.035 60.637 0.398 RESID 31 (K): CB 32.205 32.205 31.902 0.303 RESID 31 (K): H 8.204 8.204 8.869 -0.665 RESID 32 (S): N 113.755 113.755 114.576 -0.821 RESID 32 (S): HA 3.939 3.939 4.096 -0.157 RESID 32 (S): C 177.484 177.484 176.350 1.134 RESID 32 (S): CA 61.374 61.374 61.671 -0.297 RESID 32 (S): CB 62.733 62.733 62.610 0.123 RESID 32 (S): H 7.575 7.575 8.191 -0.616 RESID 33 (E): N 122.657 122.657 122.289 0.368 RESID 33 (E): HA 3.913 3.913 4.174 -0.261 RESID 33 (E): C 178.560 178.560 179.169 -0.609 RESID 33 (E): CA 58.842 58.842 58.872 -0.030 RESID 33 (E): CB 31.199 31.199 29.548 1.651 RESID 33 (E): H 8.608 8.608 7.650 0.958 RESID 34 (L): N 117.375 117.375 122.122 -4.747 RESID 34 (L): HA 3.805 3.805 3.803 0.002 RESID 34 (L): C 177.693 177.693 178.183 -0.490 RESID 34 (L): CA 57.776 57.776 58.736 -0.960 RESID 34 (L): CB 41.697 41.697 41.837 -0.140 RESID 34 (L): H 8.859 8.859 8.740 0.119 RESID 35 (K): N 117.418 117.418 118.542 -1.124 RESID 35 (K): HA 3.526 3.526 3.458 0.068 RESID 35 (K): C 179.129 179.129 178.716 0.413 RESID 35 (K): CA 60.166 60.166 60.133 0.033 RESID 35 (K): CB 31.759 31.759 31.654 0.105 RESID 35 (K): H 7.901 7.901 8.139 -0.238 RESID 36 (E): N 120.491 120.491 119.743 0.748 RESID 36 (E): HA 3.719 3.719 4.054 -0.335 RESID 36 (E): C 176.354 176.354 179.265 -2.911 RESID 36 (E): CA 59.969 59.969 59.068 0.901 RESID 36 (E): CB 29.393 29.393 29.760 -0.367 RESID 36 (E): H 7.619 7.619 7.729 -0.110 RESID 37 (L): N 120.058 120.058 121.358 -1.300 RESID 37 (L): HA 2.425 2.425 2.828 -0.403 RESID 37 (L): C 179.412 179.412 178.415 0.997 RESID 37 (L): CA 59.437 59.437 57.652 1.785 RESID 37 (L): CB 41.804 41.804 41.661 0.143 RESID 37 (L): H 7.762 7.762 8.289 -0.527 RESID 38 (L): N 116.987 116.987 119.255 -2.268 RESID 38 (L): HA 3.665 3.665 4.079 -0.414 RESID 38 (L): C 178.279 178.279 179.615 -1.336 RESID 38 (L): CA 58.678 58.678 58.736 -0.058 RESID 38 (L): CB 42.314 42.314 40.883 1.431 RESID 38 (L): H 8.532 8.532 8.662 -0.130 RESID 39 (T): N 108.650 108.650 111.042 -2.392 RESID 39 (T): HA 3.693 3.693 4.085 -0.392 RESID 39 (T): C 176.231 176.231 176.984 -0.753 RESID 39 (T): CA 65.997 65.997 65.940 0.057 RESID 39 (T): CB 69.618 69.618 68.590 1.028 RESID 39 (T): H 7.883 7.883 8.630 -0.747 RESID 40 (R): N 115.482 115.482 119.731 -4.249 RESID 40 (R): HA 4.152 4.152 4.254 -0.102 RESID 40 (R): C 178.520 178.520 178.382 0.138 RESID 40 (R): CA 58.035 58.035 58.449 -0.414 RESID 40 (R): CB 31.245 31.245 30.716 0.529 RESID 40 (R): H 8.015 8.015 7.824 0.191 RESID 41 (E): N 112.106 112.106 116.573 -4.467 RESID 41 (E): HA 4.834 4.834 4.426 0.408 RESID 41 (E): C 177.856 177.856 177.127 0.729 RESID 41 (E): CA 55.198 55.198 56.838 -1.640 RESID 41 (E): CB 30.321 30.321 30.901 -0.580 RESID 41 (E): H 8.463 8.463 8.435 0.028 RESID 42 (L): N 119.287 119.287 121.481 -2.194 RESID 42 (L): HA 5.052 5.052 4.944 0.108 RESID 42 (L): C 174.457 174.457 174.525 -0.068 RESID 42 (L): CA 52.838 52.838 52.428 0.410 RESID 42 (L): CB 44.083 44.083 41.913 2.170 RESID 42 (L): H 7.688 7.688 7.884 -0.196 RESID 43 (P): HA 4.204 4.204 4.375 -0.171 RESID 43 (P): C 179.969 179.969 178.455 1.514 RESID 43 (P): CA 65.689 65.689 65.707 -0.018 RESID 43 (P): CB 30.827 30.827 31.928 -1.101 RESID 44 (S): N 114.352 114.352 112.038 2.314 RESID 44 (S): HA 4.093 4.093 4.238 -0.145 RESID 44 (S): C 175.709 175.709 176.515 -0.806 RESID 44 (S): CA 60.793 60.793 61.075 -0.283 RESID 44 (S): CB 62.400 62.400 62.938 -0.538 RESID 44 (S): H 8.674 8.674 8.157 0.517 RESID 45 (F): N 121.558 121.558 122.104 -0.546 RESID 45 (F): HA 4.152 4.152 4.253 -0.101 RESID 45 (F): C 176.441 176.441 177.361 -0.920 RESID 45 (F): CA 60.334 60.334 61.019 -0.685 RESID 45 (F): CB 39.789 39.789 39.188 0.601 RESID 45 (F): H 7.952 7.952 7.571 0.381 RESID 46 (L): N 117.590 117.590 115.632 1.958 RESID 46 (L): HA 3.836 3.836 4.189 -0.353 RESID 46 (L): C 178.236 178.236 178.781 -0.545 RESID 46 (L): CA 56.144 56.144 54.769 1.375 RESID 46 (L): CB 42.516 42.516 41.480 1.036 RESID 46 (L): H 7.906 7.906 7.749 0.157 RESID 47 (G): N 104.817 104.817 109.560 -4.743 RESID 47 (G): C 174.665 174.665 175.693 -1.028 RESID 47 (G): CA 45.985 45.985 46.592 -0.607 RESID 47 (G): H 7.646 7.646 7.706 -0.060 RESID 48 (K): N 120.422 120.422 118.485 1.937 RESID 48 (K): HA 4.152 4.152 4.181 -0.029 RESID 48 (K): C 177.029 177.029 176.710 0.319 RESID 48 (K): CA 56.480 56.480 57.024 -0.544 RESID 48 (K): CB 32.252 32.252 32.778 -0.526 RESID 48 (K): H 8.400 8.400 7.253 1.147 RESID 49 (R): N 119.815 119.815 119.479 0.336 RESID 49 (R): HA 4.303 4.303 4.486 -0.183 RESID 49 (R): C 175.183 175.183 173.928 1.255 RESID 49 (R): CA 55.699 55.699 55.462 0.238 RESID 49 (R): CB 29.507 29.507 31.110 -1.603 RESID 49 (R): H 7.801 7.801 7.067 0.734 RESID 50 (T): N 110.525 110.525 113.762 -3.237 RESID 50 (T): HA 4.091 4.091 4.334 -0.243 RESID 50 (T): C 174.108 174.108 173.779 0.329 RESID 50 (T): CA 61.579 61.579 61.249 0.330 RESID 50 (T): CB 69.136 69.136 69.650 -0.514 RESID 50 (T): H 7.808 7.808 8.004 -0.196 RESID 51 (D): N 121.073 121.073 125.990 -4.917 RESID 51 (D): HA 4.560 4.560 4.735 -0.175 RESID 51 (D): C 175.715 175.715 175.759 -0.044 RESID 51 (D): CA 53.054 53.054 53.392 -0.338 RESID 51 (D): CB 41.811 41.811 43.517 -1.706 RESID 51 (D): H 7.924 7.924 8.216 -0.292 RESID 52 (E): N 120.418 120.418 124.106 -3.688 RESID 52 (E): HA 4.042 4.042 4.247 -0.205 RESID 52 (E): C 178.726 178.726 178.014 0.712 RESID 52 (E): CA 59.560 59.560 60.115 -0.555 RESID 52 (E): CB 29.384 29.384 29.880 -0.496 RESID 52 (E): H 8.515 8.515 9.031 -0.516 RESID 53 (A): N 120.807 120.807 121.386 -0.579 RESID 53 (A): HA 4.036 4.036 4.146 -0.110 RESID 53 (A): C 180.416 180.416 179.184 1.232 RESID 53 (A): CA 55.141 55.141 55.290 -0.149 RESID 53 (A): CB 17.944 17.944 18.212 -0.268 RESID 53 (A): H 8.242 8.242 8.891 -0.649 RESID 54 (A): N 121.069 121.069 121.719 -0.650 RESID 54 (A): HA 3.927 3.927 4.121 -0.194 RESID 54 (A): C 180.846 180.846 179.754 1.092 RESID 54 (A): CA 54.977 54.977 54.649 0.328 RESID 54 (A): CB 18.337 18.337 18.193 0.144 RESID 54 (A): H 7.874 7.874 7.773 0.101 RESID 55 (F): N 118.066 118.066 118.806 -0.740 RESID 55 (F): HA 3.967 3.967 4.154 -0.187 RESID 55 (F): C 177.160 177.160 177.887 -0.727 RESID 55 (F): CA 62.029 62.029 62.654 -0.625 RESID 55 (F): CB 38.832 38.832 38.577 0.255 RESID 55 (F): H 8.013 8.013 8.805 -0.792 RESID 56 (Q): N 118.474 118.474 119.853 -1.379 RESID 56 (Q): HA 3.740 3.740 3.943 -0.203 RESID 56 (Q): C 178.531 178.531 178.174 0.357 RESID 56 (Q): CA 58.832 58.832 59.533 -0.702 RESID 56 (Q): CB 27.854 27.854 28.340 -0.485 RESID 56 (Q): H 8.265 8.265 8.528 -0.263 RESID 57 (K): N 119.207 119.207 120.139 -0.932 RESID 57 (K): HA 3.853 3.853 4.007 -0.154 RESID 57 (K): C 178.458 178.458 179.269 -0.811 RESID 57 (K): CA 59.077 59.077 59.114 -0.037 RESID 57 (K): CB 32.134 32.134 31.941 0.193 RESID 57 (K): H 7.622 7.622 8.193 -0.571 RESID 58 (L): N 119.398 119.398 120.695 -1.297 RESID 58 (L): HA 3.905 3.905 3.971 -0.066 RESID 58 (L): C 178.444 178.444 178.383 0.061 RESID 58 (L): CA 58.121 58.121 57.816 0.305 RESID 58 (L): CB 41.654 41.654 41.766 -0.112 RESID 58 (L): H 7.504 7.504 8.256 -0.752 RESID 59 (M): N 116.434 116.434 119.490 -3.056 RESID 59 (M): HA 3.614 3.614 3.830 -0.216 RESID 59 (M): C 177.513 177.513 177.997 -0.484 RESID 59 (M): CA 58.765 58.765 59.933 -1.168 RESID 59 (M): CB 31.060 31.060 32.413 -1.353 RESID 59 (M): H 8.049 8.049 8.631 -0.582 RESID 60 (S): N 111.447 111.447 114.001 -2.554 RESID 60 (S): HA 4.066 4.066 4.150 -0.084 RESID 60 (S): C 175.986 175.986 176.611 -0.625 RESID 60 (S): CA 61.416 61.416 61.119 0.297 RESID 60 (S): CB 62.945 62.945 62.669 0.276 RESID 60 (S): H 7.839 7.839 8.376 -0.537 RESID 61 (N): N 117.559 117.559 118.907 -1.348 RESID 61 (N): HA 4.350 4.350 4.560 -0.210 RESID 61 (N): C 176.377 176.377 177.861 -1.484 RESID 61 (N): CA 55.003 55.003 55.494 -0.491 RESID 61 (N): CB 38.873 38.873 38.661 0.212 RESID 61 (N): H 7.615 7.615 7.999 -0.384 RESID 62 (L): N 117.926 117.926 118.310 -0.384 RESID 62 (L): HA 4.028 4.028 4.331 -0.303 RESID 62 (L): C 178.394 178.394 177.766 0.628 RESID 62 (L): CA 56.997 56.997 56.341 0.656 RESID 62 (L): CB 43.402 43.402 42.436 0.966 RESID 62 (L): H 7.719 7.719 7.764 -0.045 RESID 63 (D): N 115.899 115.899 119.130 -3.231 RESID 63 (D): HA 4.568 4.568 4.915 -0.347 RESID 63 (D): C 176.866 176.866 176.780 0.086 RESID 63 (D): CA 52.740 52.740 53.950 -1.210 RESID 63 (D): CB 39.486 39.486 39.697 -0.211 RESID 63 (D): H 7.707 7.707 8.589 -0.882 RESID 64 (S): N 121.158 121.158 123.178 -2.020 RESID 64 (S): HA 4.080 4.080 4.271 -0.191 RESID 64 (S): C 175.780 175.780 175.679 0.101 RESID 64 (S): CA 60.698 60.698 60.619 0.079 RESID 64 (S): CB 63.034 63.034 63.227 -0.193 RESID 64 (S): H 8.034 8.034 8.526 -0.492 RESID 65 (N): N 115.443 115.443 119.246 -3.803 RESID 65 (N): HA 4.664 4.664 4.594 0.070 RESID 65 (N): C 174.775 174.775 174.682 0.093 RESID 65 (N): CA 51.999 51.999 54.067 -2.068 RESID 65 (N): CB 37.171 37.171 39.069 -1.898 RESID 65 (N): H 8.055 8.055 8.067 -0.012 RESID 66 (R): N 114.242 114.242 116.153 -1.911 RESID 66 (R): HA 3.927 3.927 4.357 -0.430 RESID 66 (R): C 175.354 175.354 175.433 -0.079 RESID 66 (R): CA 57.159 57.159 56.940 0.220 RESID 66 (R): CB 26.853 26.853 27.064 -0.211 RESID 66 (R): H 7.560 7.560 7.657 -0.097 RESID 67 (D): N 118.260 118.260 120.457 -2.197 RESID 67 (D): HA 4.602 4.602 4.729 -0.127 RESID 67 (D): C 177.143 177.143 176.861 0.282 RESID 67 (D): CA 53.019 53.019 53.802 -0.783 RESID 67 (D): CB 40.704 40.704 41.708 -1.004 RESID 67 (D): H 8.406 8.406 8.941 -0.535 RESID 68 (N): N 115.091 115.091 115.194 -0.103 RESID 68 (N): HA 3.979 3.979 4.357 -0.378 RESID 68 (N): C 173.046 173.046 172.919 0.127 RESID 68 (N): CA 55.337 55.337 54.470 0.867 RESID 68 (N): CB 37.890 37.890 37.658 0.232 RESID 68 (N): H 10.021 10.021 9.166 0.855 RESID 69 (E): N 115.671 115.671 116.071 -0.400 RESID 69 (E): HA 4.698 4.698 4.970 -0.272 RESID 69 (E): C 175.335 175.335 174.988 0.347 RESID 69 (E): CA 54.871 54.871 55.086 -0.215 RESID 69 (E): CB 35.633 35.633 33.316 2.317 RESID 69 (E): H 7.724 7.724 7.708 0.016 RESID 70 (V): N 124.606 124.606 125.819 -1.213 RESID 70 (V): HA 5.135 5.135 4.430 0.705 RESID 70 (V): C 175.876 175.876 176.150 -0.274 RESID 70 (V): CA 61.142 61.142 62.778 -1.636 RESID 70 (V): CB 33.557 33.557 32.598 0.959 RESID 70 (V): H 9.814 9.814 8.778 1.036 RESID 71 (D): N 127.612 127.612 127.538 0.074 RESID 71 (D): HA 5.025 5.025 5.465 -0.440 RESID 71 (D): C 175.018 175.018 177.630 -2.612 RESID 71 (D): CA 52.561 52.561 52.926 -0.365 RESID 71 (D): CB 41.979 41.979 43.374 -1.395 RESID 71 (D): H 8.896 8.896 9.213 -0.317 RESID 72 (F): N 117.738 117.738 118.551 -0.813 RESID 72 (F): C 177.390 177.390 177.759 -0.369 RESID 72 (F): CA 63.026 63.026 62.361 0.665 RESID 72 (F): CB 39.228 39.228 38.516 0.712 RESID 72 (F): H 8.993 8.993 8.250 0.743 RESID 73 (Q): N 120.479 120.479 118.364 2.115 RESID 73 (Q): HA 3.804 3.804 3.990 -0.186 RESID 73 (Q): C 178.583 178.583 178.105 0.478 RESID 73 (Q): CA 60.060 60.060 59.219 0.841 RESID 73 (Q): CB 27.828 27.828 28.593 -0.765 RESID 73 (Q): H 8.246 8.246 9.036 -0.790 RESID 74 (E): N 120.179 120.179 119.791 0.388 RESID 74 (E): HA 3.844 3.844 4.063 -0.219 RESID 74 (E): C 180.584 180.584 179.284 1.300 RESID 74 (E): CA 59.013 59.013 59.363 -0.350 RESID 74 (E): CB 30.406 30.406 29.570 0.836 RESID 74 (E): H 8.782 8.782 9.174 -0.392 RESID 75 (Y): N 122.109 122.109 121.213 0.896 RESID 75 (Y): HA 4.012 4.012 4.448 -0.436 RESID 75 (Y): C 175.383 175.383 177.285 -1.902 RESID 75 (Y): CA 60.223 60.223 61.165 -0.942 RESID 75 (Y): CB 38.790 38.790 38.751 0.039 RESID 75 (Y): H 8.619 8.619 8.524 0.095 RESID 76 (S): N 117.790 117.790 116.856 0.934 RESID 76 (S): HA 3.326 3.326 4.057 -0.731 RESID 76 (S): C 176.930 176.930 176.560 0.370 RESID 76 (S): CA 62.377 62.377 62.355 0.022 RESID 76 (S): CB 62.573 62.573 62.903 -0.330 RESID 76 (S): H 8.654 8.654 8.233 0.421 RESID 77 (V): N 123.033 123.033 123.181 -0.148 RESID 77 (V): HA 3.579 3.579 3.888 -0.309 RESID 77 (V): C 178.969 178.969 178.033 0.936 RESID 77 (V): CA 66.096 66.096 65.871 0.225 RESID 77 (V): CB 31.977 31.977 31.705 0.272 RESID 77 (V): H 7.844 7.844 8.380 -0.536 RESID 78 (F): N 121.473 121.473 122.974 -1.501 RESID 78 (F): HA 4.348 4.348 4.188 0.160 RESID 78 (F): C 177.726 177.726 176.951 0.775 RESID 78 (F): CA 59.329 59.329 60.255 -0.926 RESID 78 (F): CB 38.544 38.544 38.645 -0.101 RESID 78 (F): H 7.439 7.439 7.844 -0.405 RESID 79 (L): N 118.574 118.574 117.002 1.572 RESID 79 (L): HA 3.230 3.230 3.149 0.081 RESID 79 (L): C 178.837 178.837 178.822 0.015 RESID 79 (L): CA 57.730 57.730 57.445 0.285 RESID 79 (L): CB 40.452 40.452 41.028 -0.576 RESID 79 (L): H 8.298 8.298 7.801 0.497 RESID 80 (S): N 112.827 112.827 115.415 -2.588 RESID 80 (S): HA 3.978 3.978 4.057 -0.079 RESID 80 (S): C 175.796 175.796 176.886 -1.090 RESID 80 (S): CA 62.278 62.278 61.747 0.531 RESID 80 (S): CB 63.148 63.148 62.835 0.313 RESID 80 (S): H 7.728 7.728 7.917 -0.189 RESID 81 (S): N 117.584 117.584 119.302 -1.718 RESID 81 (S): HA 4.151 4.151 4.160 -0.009 RESID 81 (S): C 176.761 176.761 176.793 -0.032 RESID 81 (S): CA 61.673 61.673 61.539 0.134 RESID 81 (S): CB 62.441 62.441 62.714 -0.273 RESID 81 (S): H 7.703 7.703 8.310 -0.607 RESID 82 (I): N 122.194 122.194 123.421 -1.227 RESID 82 (I): HA 3.648 3.648 3.590 0.058 RESID 82 (I): C 178.743 178.743 177.512 1.231 RESID 82 (I): CA 64.149 64.149 65.084 -0.935 RESID 82 (I): CB 36.725 36.725 37.018 -0.293 RESID 82 (I): H 7.490 7.490 7.935 -0.445 RESID 83 (A): N 123.288 123.288 121.865 1.423 RESID 83 (A): HA 3.814 3.814 3.923 -0.109 RESID 83 (A): C 179.019 179.019 179.889 -0.870 RESID 83 (A): CA 55.527 55.527 55.088 0.439 RESID 83 (A): CB 17.649 17.649 18.211 -0.562 RESID 83 (A): H 8.190 8.190 7.632 0.558 RESID 84 (M): N 114.549 114.549 118.269 -3.720 RESID 84 (M): HA 4.660 4.660 4.422 0.238 RESID 84 (M): C 174.776 174.776 178.924 -4.148 RESID 84 (M): CA 58.603 58.603 59.173 -0.570 RESID 84 (M): CB 37.147 37.147 32.683 4.464 RESID 84 (M): H 8.060 8.060 8.463 -0.403 RESID 85 (M): N 114.638 114.638 118.303 -3.665 RESID 85 (M): HA 4.079 4.079 4.266 -0.187 RESID 85 (M): C 178.153 178.153 179.238 -1.085 RESID 85 (M): CA 58.444 58.444 56.870 1.574 RESID 85 (M): CB 32.523 32.523 31.064 1.459 RESID 85 (M): H 8.097 8.097 8.408 -0.311 RESID 86 (S): N 114.719 114.719 115.524 -0.805 RESID 86 (S): HA 4.184 4.184 4.330 -0.146 RESID 86 (S): C 176.656 176.656 176.875 -0.219 RESID 86 (S): CA 60.867 60.867 61.663 -0.796 RESID 86 (S): CB 63.250 63.250 62.957 0.293 RESID 86 (S): H 8.119 8.119 8.676 -0.557 RESID 87 (N): N 119.754 119.754 118.948 0.806 RESID 87 (N): HA 4.578 4.578 4.649 -0.071 RESID 87 (N): C 176.062 176.062 177.694 -1.632 RESID 87 (N): CA 56.176 56.176 55.719 0.457 RESID 87 (N): CB 38.748 38.748 38.655 0.093 RESID 87 (N): H 8.328 8.328 8.161 0.167 RESID 88 (E): N 117.928 117.928 121.243 -3.315 RESID 88 (E): HA 3.739 3.739 4.516 -0.777 RESID 88 (E): C 177.870 177.870 178.887 -1.017 RESID 88 (E): CA 58.932 58.932 58.525 0.407 RESID 88 (E): CB 29.281 29.281 29.574 -0.293 RESID 88 (E): H 7.747 7.747 8.571 -0.824 RESID 89 (F): N 116.133 116.133 120.834 -4.701 RESID 89 (F): HA 4.169 4.169 4.285 -0.116 RESID 89 (F): C 176.404 176.404 176.761 -0.357 RESID 89 (F): CA 59.056 59.056 60.341 -1.285 RESID 89 (F): CB 38.842 38.842 39.349 -0.507 RESID 89 (F): H 7.465 7.465 8.097 -0.632 RESID 90 (F): N 119.130 119.130 120.189 -1.059 RESID 90 (F): HA 4.055 4.055 4.127 -0.072 RESID 90 (F): C 176.420 176.420 176.485 -0.065 RESID 90 (F): CA 59.770 59.770 60.691 -0.921 RESID 90 (F): CB 39.313 39.313 39.186 0.127 RESID 90 (F): H 7.537 7.537 7.981 -0.444 RESID 91 (E): N 118.971 118.971 117.605 1.366 RESID 91 (E): HA 3.740 3.740 3.949 -0.209 RESID 91 (E): C 176.491 176.491 177.354 -0.863 RESID 91 (E): CA 57.231 57.231 57.043 0.188 RESID 91 (E): CB 30.048 30.048 30.041 0.007 RESID 91 (E): H 7.938 7.938 7.765 0.173 RESID 92 (G): N 105.912 105.912 106.360 -0.448 RESID 92 (G): C 173.288 173.288 173.799 -0.511 RESID 92 (G): CA 45.064 45.064 45.174 -0.110 RESID 92 (G): H 7.201 7.201 7.977 -0.776 RESID 93 (F): N 118.877 118.877 114.505 4.372 RESID 93 (F): C 174.128 174.128 172.500 1.628 RESID 93 (F): CA 56.209 56.209 54.364 1.845 RESID 93 (F): CB 38.770 38.770 39.235 -0.465 RESID 93 (F): H 7.844 7.844 6.982 0.862 RESID 94 (P): HA 4.206 4.206 4.787 -0.581 RESID 94 (P): C 176.669 176.669 175.882 0.787 RESID 94 (P): CA 63.701 63.701 63.390 0.311 RESID 94 (P): CB 31.836 31.836 31.341 0.495 RESID 95 (D): N 118.031 118.031 123.639 -5.608 RESID 95 (D): HA 4.407 4.407 4.801 -0.394 RESID 95 (D): C 176.139 176.139 176.773 -0.634 RESID 95 (D): CA 54.481 54.481 53.190 1.291 RESID 95 (D): CB 41.021 41.021 42.854 -1.833 RESID 95 (D): H 8.144 8.144 9.437 -1.293 RESID 96 (K): N 119.472 119.472 118.202 1.270 RESID 96 (K): HA 4.137 4.137 4.315 -0.178 RESID 96 (K): C 176.212 176.212 176.780 -0.568 RESID 96 (K): CA 56.179 56.179 56.857 -0.678 RESID 96 (K): CB 32.783 32.783 32.476 0.307 RESID 96 (K): H 7.980 7.980 7.890 0.090 RESID 97 (Q): N 120.185 120.185 118.603 1.582 RESID 97 (Q): HA 4.421 4.421 4.729 -0.308 RESID 97 (Q): C 173.700 173.700 174.037 -0.337 RESID 97 (Q): CA 53.803 53.803 52.498 1.306 RESID 97 (Q): CB 28.732 28.732 29.170 -0.438 RESID 97 (Q): H 8.007 8.007 7.476 0.531 RESID 98 (P): HA 4.243 4.243 4.345 -0.102 RESID 98 (P): C 176.605 176.605 177.965 -1.360 RESID 98 (P): CA 63.014 63.014 64.102 -1.088 RESID 98 (P): CB 31.937 31.937 31.989 -0.052 RESID 99 (R): N 120.677 120.677 114.005 6.672 RESID 99 (R): HA 4.145 4.145 3.962 0.183 RESID 99 (R): C 176.053 176.053 177.024 -0.971 RESID 99 (R): CA 55.972 55.972 58.670 -2.698 RESID 99 (R): CB 30.894 30.894 28.058 2.836 RESID 99 (R): H 8.254 8.254 8.728 -0.474 RESID 100 (K): N 122.775 122.775 121.049 1.726 RESID 100 (K): HA 4.144 4.144 4.181 -0.037 RESID 100 (K): C 175.376 175.376 176.002 -0.626 RESID 100 (K): CA 56.396 56.396 58.382 -1.986 RESID 100 (K): CB 33.289 33.289 33.175 0.114 RESID 100 (K): H 8.230 8.230 7.755 0.475 N HA C CA CB H RESID 3 (S): 5.289 ----- -0.911 -3.108 1.502 1.873 RESID 4 (P): ----- ----- 1.785 0.067 0.350 ----- RESID 5 (L): 0.079 0.050 -0.390 -0.519 0.844 0.672 RESID 6 (E): 0.715 -0.312 0.731 1.093 0.896 0.020 RESID 7 (K): -0.182 -0.204 0.055 1.458 0.413 0.773 RESID 8 (A): 0.170 -0.248 0.048 0.774 0.302 0.316 RESID 9 (L): 0.357 0.046 0.100 0.684 0.456 0.194 RESID 10 (D): -1.011 -0.029 1.109 0.653 0.018 -0.021 RESID 11 (V): 0.765 -0.022 2.282 0.736 -0.053 0.365 RESID 12 (M): 2.262 -0.442 0.682 2.648 0.681 0.551 RESID 13 (V): -0.457 0.063 -0.811 0.037 2.908 0.358 RESID 14 (S): -0.660 0.323 1.927 0.921 -0.380 1.255 RESID 15 (T): -2.032 0.184 -1.429 0.920 -0.438 0.540 RESID 16 (F): -3.300 -0.264 -0.123 0.633 0.469 -1.383 RESID 17 (H): -2.436 0.639 0.226 -0.116 0.597 -0.840 RESID 18 (K): 1.007 -0.341 -0.819 0.078 -0.050 0.272 RESID 19 (Y): -3.773 -0.235 -1.403 -0.289 0.946 -0.829 RESID 20 (S): -1.046 -1.146 0.900 1.386 -2.043 0.415 RESID 21 (G): 0.704 ----- -0.841 0.302 ----- -0.031 RESID 22 (K): 2.601 -0.621 1.083 3.110 -1.150 -0.818 RESID 23 (E): -1.900 -0.082 0.713 -0.751 2.494 0.566 RESID 24 (G): 0.457 ----- -0.051 0.209 ----- 0.345 RESID 25 (D): 5.101 -0.588 3.306 2.578 -0.911 0.569 RESID 26 (K): 8.891 -0.100 0.253 0.400 -1.494 0.351 RESID 27 (F): 2.754 -0.370 -0.746 -2.131 -1.091 0.839 RESID 28 (K): -5.917 -0.427 -0.781 -0.054 1.720 -0.762 RESID 29 (L): -0.979 0.172 -0.882 -0.884 1.762 0.400 RESID 30 (N): 0.398 -0.440 -1.625 -1.067 -2.211 1.452 RESID 31 (K): -4.326 -0.008 -0.544 0.398 0.303 -0.665 RESID 32 (S): -0.821 -0.157 1.134 -0.297 0.123 -0.616 RESID 33 (E): 0.368 -0.261 -0.609 -0.030 1.651 0.958 RESID 34 (L): -4.747 0.002 -0.490 -0.960 -0.140 0.119 RESID 35 (K): -1.124 0.068 0.413 0.033 0.105 -0.238 RESID 36 (E): 0.748 -0.335 -2.911 0.901 -0.367 -0.110 RESID 37 (L): -1.300 -0.403 0.997 1.785 0.143 -0.527 RESID 38 (L): -2.268 -0.414 -1.336 -0.058 1.431 -0.130 RESID 39 (T): -2.392 -0.392 -0.753 0.057 1.028 -0.747 RESID 40 (R): -4.249 -0.102 0.138 -0.414 0.529 0.191 RESID 41 (E): -4.467 0.408 0.729 -1.640 -0.580 0.028 RESID 42 (L): -2.194 0.108 -0.068 0.410 2.170 -0.196 RESID 43 (P): ----- -0.171 1.514 -0.018 -1.101 ----- RESID 44 (S): 2.314 -0.145 -0.806 -0.283 -0.538 0.517 RESID 45 (F): -0.546 -0.101 -0.920 -0.685 0.601 0.381 RESID 46 (L): 1.958 -0.353 -0.545 1.375 1.036 0.157 RESID 47 (G): -4.743 ----- -1.028 -0.607 ----- -0.060 RESID 48 (K): 1.937 -0.029 0.319 -0.544 -0.526 1.147 RESID 49 (R): 0.336 -0.183 1.255 0.238 -1.603 0.734 RESID 50 (T): -3.237 -0.243 0.329 0.330 -0.514 -0.196 RESID 51 (D): -4.917 -0.175 -0.044 -0.338 -1.706 -0.292 RESID 52 (E): -3.688 -0.205 0.712 -0.555 -0.496 -0.516 RESID 53 (A): -0.579 -0.110 1.232 -0.149 -0.268 -0.649 RESID 54 (A): -0.650 -0.194 1.092 0.328 0.144 0.101 RESID 55 (F): -0.740 -0.187 -0.727 -0.625 0.255 -0.792 RESID 56 (Q): -1.379 -0.203 0.357 -0.702 -0.485 -0.263 RESID 57 (K): -0.932 -0.154 -0.811 -0.037 0.193 -0.571 RESID 58 (L): -1.297 -0.066 0.061 0.305 -0.112 -0.752 RESID 59 (M): -3.056 -0.216 -0.484 -1.168 -1.353 -0.582 RESID 60 (S): -2.554 -0.084 -0.625 0.297 0.276 -0.537 RESID 61 (N): -1.348 -0.210 -1.484 -0.491 0.212 -0.384 RESID 62 (L): -0.384 -0.303 0.628 0.656 0.966 -0.045 RESID 63 (D): -3.231 -0.347 0.086 -1.210 -0.211 -0.882 RESID 64 (S): -2.020 -0.191 0.101 0.079 -0.193 -0.492 RESID 65 (N): -3.803 0.070 0.093 -2.068 -1.898 -0.012 RESID 66 (R): -1.911 -0.430 -0.079 0.220 -0.211 -0.097 RESID 67 (D): -2.197 -0.127 0.282 -0.783 -1.004 -0.535 RESID 68 (N): -0.103 -0.378 0.127 0.867 0.232 0.855 RESID 69 (E): -0.400 -0.272 0.347 -0.215 2.317 0.016 RESID 70 (V): -1.213 0.705 -0.274 -1.636 0.959 1.036 RESID 71 (D): 0.074 -0.440 -2.612 -0.365 -1.395 -0.317 RESID 72 (F): -0.813 ----- -0.369 0.665 0.712 0.743 RESID 73 (Q): 2.115 -0.186 0.478 0.841 -0.765 -0.790 RESID 74 (E): 0.388 -0.219 1.300 -0.350 0.836 -0.392 RESID 75 (Y): 0.896 -0.436 -1.902 -0.942 0.039 0.095 RESID 76 (S): 0.934 -0.731 0.370 0.022 -0.330 0.421 RESID 77 (V): -0.148 -0.309 0.936 0.225 0.272 -0.536 RESID 78 (F): -1.501 0.160 0.775 -0.926 -0.101 -0.405 RESID 79 (L): 1.572 0.081 0.015 0.285 -0.576 0.497 RESID 80 (S): -2.588 -0.079 -1.090 0.531 0.313 -0.189 RESID 81 (S): -1.718 -0.009 -0.032 0.134 -0.273 -0.607 RESID 82 (I): -1.227 0.058 1.231 -0.935 -0.293 -0.445 RESID 83 (A): 1.423 -0.109 -0.870 0.439 -0.562 0.558 RESID 84 (M): -3.720 0.238 -4.148 -0.570 4.464 -0.403 RESID 85 (M): -3.665 -0.187 -1.085 1.574 1.459 -0.311 RESID 86 (S): -0.805 -0.146 -0.219 -0.796 0.293 -0.557 RESID 87 (N): 0.806 -0.071 -1.632 0.457 0.093 0.167 RESID 88 (E): -3.315 -0.777 -1.017 0.407 -0.293 -0.824 RESID 89 (F): -4.701 -0.116 -0.357 -1.285 -0.507 -0.632 RESID 90 (F): -1.059 -0.072 -0.065 -0.921 0.127 -0.444 RESID 91 (E): 1.366 -0.209 -0.863 0.188 0.007 0.173 RESID 92 (G): -0.448 ----- -0.511 -0.110 ----- -0.776 RESID 93 (F): 4.372 ----- 1.628 1.845 -0.465 0.862 RESID 94 (P): ----- -0.581 0.787 0.311 0.495 ----- RESID 95 (D): -5.608 -0.394 -0.634 1.291 -1.833 -1.293 RESID 96 (K): 1.270 -0.178 -0.568 -0.678 0.307 0.090 RESID 97 (Q): 1.582 -0.308 -0.337 1.306 -0.438 0.531 RESID 98 (P): ----- -0.102 -1.360 -1.088 -0.052 ----- RESID 99 (R): 6.672 0.183 -0.971 -2.698 2.836 -0.474 RESID 100 (K): 1.726 -0.037 -0.626 -1.986 0.114 0.475 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 94 Average Difference: 0.675 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 99 Average Difference: 0.161 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 99 Average Difference: 0.154 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 99 Average Difference: 0.006 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 95 Average Difference: -0.147 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 94 Average Difference: 0.021 +/- 0.622 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.503 -0.294 RESID 2 (A): C 173.983 173.983 177.247 -3.264 RESID 2 (A): CA 51.602 51.602 51.630 -0.028 RESID 2 (A): CB 19.876 19.876 18.942 0.933 RESID 3 (S): N 121.630 121.630 116.649 4.981 RESID 3 (S): C 172.689 172.689 174.797 -2.108 RESID 3 (S): CA 56.943 56.943 57.880 -0.937 RESID 3 (S): CB 63.102 63.102 62.099 1.003 RESID 3 (S): H 9.907 9.907 8.078 1.829 RESID 4 (P): C 179.695 179.695 177.673 2.022 RESID 4 (P): CA 65.734 65.734 65.266 0.468 RESID 4 (P): CB 31.780 31.780 31.076 0.704 RESID 5 (L): N 118.522 118.522 118.813 -0.291 RESID 5 (L): HA 4.031 4.031 3.885 0.146 RESID 5 (L): C 177.968 177.968 177.906 0.062 RESID 5 (L): CA 57.648 57.648 58.164 -0.516 RESID 5 (L): CB 42.635 42.635 42.048 0.587 RESID 5 (L): H 8.277 8.277 8.442 -0.165 RESID 6 (E): N 118.997 118.997 118.173 0.824 RESID 6 (E): HA 3.696 3.696 3.944 -0.248 RESID 6 (E): C 180.177 180.177 178.970 1.207 RESID 6 (E): CA 60.339 60.339 59.453 0.886 RESID 6 (E): CB 29.834 29.834 28.839 0.995 RESID 6 (E): H 8.130 8.130 8.385 -0.255 RESID 7 (K): N 117.838 117.838 118.339 -0.501 RESID 7 (K): HA 3.996 3.996 4.253 -0.257 RESID 7 (K): C 178.764 178.764 178.627 0.137 RESID 7 (K): CA 59.356 59.356 57.332 2.024 RESID 7 (K): CB 32.159 32.159 31.732 0.427 RESID 7 (K): H 8.341 8.341 7.517 0.824 RESID 8 (A): N 122.327 122.327 123.093 -0.766 RESID 8 (A): HA 3.979 3.979 4.132 -0.153 RESID 8 (A): C 179.482 179.482 179.432 0.050 RESID 8 (A): CA 55.168 55.168 54.821 0.347 RESID 8 (A): CB 18.294 18.294 18.184 0.110 RESID 8 (A): H 8.082 8.082 8.305 -0.223 RESID 9 (L): N 118.212 118.212 117.685 0.527 RESID 9 (L): HA 3.947 3.947 3.915 0.032 RESID 9 (L): C 178.844 178.844 178.769 0.075 RESID 9 (L): CA 58.209 58.209 57.433 0.776 RESID 9 (L): CB 41.616 41.616 41.104 0.512 RESID 9 (L): H 8.042 8.042 7.974 0.068 RESID 10 (D): N 117.997 117.997 119.107 -1.110 RESID 10 (D): HA 4.387 4.387 4.427 -0.040 RESID 10 (D): C 179.582 179.582 178.597 0.985 RESID 10 (D): CA 57.770 57.770 57.407 0.363 RESID 10 (D): CB 40.994 40.994 41.028 -0.034 RESID 10 (D): H 7.587 7.587 7.693 -0.106 RESID 11 (V): N 120.702 120.702 119.086 1.616 RESID 11 (V): HA 3.737 3.737 3.892 -0.155 RESID 11 (V): C 180.061 180.061 177.807 2.254 RESID 11 (V): CA 66.144 66.144 65.332 0.812 RESID 11 (V): CB 31.626 31.626 31.163 0.463 RESID 11 (V): H 8.099 8.099 7.677 0.422 RESID 12 (M): N 123.185 123.185 119.803 3.382 RESID 12 (M): HA 3.921 3.921 4.389 -0.468 RESID 12 (M): C 178.871 178.871 178.108 0.763 RESID 12 (M): CA 60.784 60.784 59.136 1.649 RESID 12 (M): CB 32.579 32.579 32.148 0.431 RESID 12 (M): H 8.454 8.454 7.820 0.634 RESID 13 (V): N 118.900 118.900 121.018 -2.118 RESID 13 (V): HA 3.925 3.925 3.841 0.084 RESID 13 (V): C 177.712 177.712 177.992 -0.280 RESID 13 (V): CA 66.680 66.680 67.143 -0.463 RESID 13 (V): CB 33.247 33.247 31.214 2.033 RESID 13 (V): H 8.117 8.117 7.689 0.428 RESID 14 (S): N 114.675 114.675 115.603 -0.928 RESID 14 (S): HA 3.966 3.966 3.395 0.571 RESID 14 (S): C 178.306 178.306 176.519 1.787 RESID 14 (S): CA 61.937 61.937 61.304 0.633 RESID 14 (S): CB 62.474 62.474 62.780 -0.306 RESID 14 (S): H 8.935 8.935 7.684 1.252 RESID 15 (T): N 117.582 117.582 119.085 -1.503 RESID 15 (T): HA 4.190 4.190 4.006 0.184 RESID 15 (T): C 174.459 174.459 175.832 -1.373 RESID 15 (T): CA 67.683 67.683 66.936 0.747 RESID 15 (T): CB 68.187 68.187 68.631 -0.444 RESID 15 (T): H 8.543 8.543 8.358 0.185 RESID 16 (F): N 118.606 118.606 121.845 -3.239 RESID 16 (F): HA 3.369 3.369 3.716 -0.347 RESID 16 (F): C 176.480 176.480 177.321 -0.841 RESID 16 (F): CA 62.481 62.481 61.632 0.849 RESID 16 (F): CB 39.236 39.236 38.840 0.396 RESID 16 (F): H 6.809 6.809 7.704 -0.895 RESID 17 (H): N 114.536 114.536 116.979 -2.443 RESID 17 (H): HA 4.726 4.726 4.116 0.610 RESID 17 (H): C 177.124 177.124 177.361 -0.237 RESID 17 (H): CA 57.727 57.727 57.882 -0.155 RESID 17 (H): CB 30.148 30.148 29.474 0.674 RESID 17 (H): H 6.955 6.955 7.948 -0.993 RESID 18 (K): N 120.739 120.739 121.463 -0.724 RESID 18 (K): HA 3.718 3.718 4.150 -0.432 RESID 18 (K): C 177.006 177.006 178.050 -1.044 RESID 18 (K): CA 58.868 58.868 59.064 -0.196 RESID 18 (K): CB 32.114 32.114 32.378 -0.264 RESID 18 (K): H 7.820 7.820 7.632 0.188 RESID 19 (Y): N 112.545 112.545 116.783 -4.238 RESID 19 (Y): HA 4.139 4.139 4.276 -0.137 RESID 19 (Y): C 176.218 176.218 177.911 -1.693 RESID 19 (Y): CA 59.898 59.898 61.056 -1.158 RESID 19 (Y): CB 40.457 40.457 38.663 1.794 RESID 19 (Y): H 6.730 6.730 7.745 -1.015 RESID 20 (S): N 113.404 113.404 115.987 -2.583 RESID 20 (S): HA 3.385 3.385 3.972 -0.587 RESID 20 (S): C 176.961 176.961 175.890 1.071 RESID 20 (S): CA 61.866 61.866 61.475 0.391 RESID 20 (S): CB 60.904 60.904 62.713 -1.809 RESID 20 (S): H 8.493 8.493 8.244 0.249 RESID 21 (G): N 109.001 109.001 106.018 2.983 RESID 21 (G): C 173.502 173.502 174.373 -0.871 RESID 21 (G): CA 45.539 45.539 45.037 0.502 RESID 21 (G): H 7.512 7.512 7.673 -0.161 RESID 22 (K): N 120.754 120.754 117.691 3.063 RESID 22 (K): HA 3.795 3.795 4.296 -0.501 RESID 22 (K): C 177.354 177.354 176.158 1.196 RESID 22 (K): CA 60.007 60.007 56.744 3.263 RESID 22 (K): CB 32.983 32.983 33.408 -0.425 RESID 22 (K): H 6.958 6.958 7.192 -0.234 RESID 23 (E): N 115.305 115.305 116.838 -1.533 RESID 23 (E): HA 4.458 4.458 4.426 0.032 RESID 23 (E): C 176.733 176.733 175.578 1.155 RESID 23 (E): CA 54.435 54.435 55.415 -0.980 RESID 23 (E): CB 34.354 34.354 31.808 2.546 RESID 23 (E): H 9.425 9.425 7.620 1.805 RESID 24 (G): N 112.542 112.542 112.698 -0.156 RESID 24 (G): C 173.486 173.486 174.084 -0.598 RESID 24 (G): CA 46.342 46.342 45.361 0.981 RESID 24 (G): H 8.879 8.879 8.402 0.477 RESID 25 (D): N 125.117 125.117 122.117 3.000 RESID 25 (D): HA 4.283 4.283 4.807 -0.524 RESID 25 (D): C 179.177 179.177 175.945 3.232 RESID 25 (D): CA 55.114 55.114 52.810 2.304 RESID 25 (D): CB 41.736 41.736 42.190 -0.453 RESID 25 (D): H 8.423 8.423 8.334 0.089 RESID 26 (K): N 131.175 131.175 118.011 13.164 RESID 26 (K): HA 4.196 4.196 4.082 0.114 RESID 26 (K): C 176.638 176.638 175.487 1.151 RESID 26 (K): CA 57.968 57.968 56.910 1.058 RESID 26 (K): CB 31.223 31.223 32.030 -0.807 RESID 26 (K): H 9.247 9.247 8.461 0.786 RESID 27 (F): N 118.593 118.593 115.172 3.421 RESID 27 (F): HA 4.699 4.699 5.108 -0.409 RESID 27 (F): C 173.452 173.452 174.631 -1.179 RESID 27 (F): CA 56.032 56.032 57.357 -1.325 RESID 27 (F): CB 39.091 39.091 39.977 -0.886 RESID 27 (F): H 9.335 9.335 7.756 1.579 RESID 28 (K): N 113.854 113.854 119.206 -5.352 RESID 28 (K): HA 5.004 5.004 5.310 -0.306 RESID 28 (K): C 174.468 174.468 175.084 -0.616 RESID 28 (K): CA 55.287 55.287 55.400 -0.113 RESID 28 (K): CB 39.018 39.018 37.540 1.478 RESID 28 (K): H 6.985 6.985 7.520 -0.535 RESID 29 (L): N 124.858 124.858 125.283 -0.425 RESID 29 (L): HA 5.013 5.013 4.518 0.495 RESID 29 (L): C 175.791 175.791 175.908 -0.117 RESID 29 (L): CA 52.599 52.599 53.681 -1.082 RESID 29 (L): CB 43.557 43.557 42.045 1.512 RESID 29 (L): H 9.454 9.454 9.112 0.342 RESID 30 (N): N 122.896 122.896 121.881 1.015 RESID 30 (N): HA 4.578 4.578 5.014 -0.436 RESID 30 (N): C 174.969 174.969 176.551 -1.582 RESID 30 (N): CA 51.098 51.098 52.199 -1.101 RESID 30 (N): CB 37.358 37.358 39.590 -2.232 RESID 30 (N): H 9.560 9.560 8.246 1.314 RESID 31 (K): N 115.136 115.136 120.033 -4.897 RESID 31 (K): HA 3.870 3.870 3.869 0.001 RESID 31 (K): C 177.992 177.992 178.674 -0.682 RESID 31 (K): CA 61.035 61.035 60.815 0.220 RESID 31 (K): CB 32.205 32.205 32.058 0.147 RESID 31 (K): H 8.204 8.204 8.842 -0.638 RESID 32 (S): N 113.755 113.755 115.403 -1.648 RESID 32 (S): HA 3.939 3.939 4.059 -0.120 RESID 32 (S): C 177.484 177.484 176.622 0.862 RESID 32 (S): CA 61.374 61.374 61.425 -0.051 RESID 32 (S): CB 62.733 62.733 62.832 -0.099 RESID 32 (S): H 7.575 7.575 8.196 -0.621 RESID 33 (E): N 122.657 122.657 121.843 0.814 RESID 33 (E): HA 3.913 3.913 4.208 -0.295 RESID 33 (E): C 178.560 178.560 179.022 -0.462 RESID 33 (E): CA 58.842 58.842 57.468 1.374 RESID 33 (E): CB 31.199 31.199 29.209 1.990 RESID 33 (E): H 8.608 8.608 7.686 0.922 RESID 34 (L): N 117.375 117.375 123.017 -5.642 RESID 34 (L): HA 3.805 3.805 3.858 -0.053 RESID 34 (L): C 177.693 177.693 178.130 -0.437 RESID 34 (L): CA 57.776 57.776 58.591 -0.815 RESID 34 (L): CB 41.697 41.697 41.792 -0.095 RESID 34 (L): H 8.859 8.859 8.847 0.012 RESID 35 (K): N 117.418 117.418 118.959 -1.541 RESID 35 (K): HA 3.526 3.526 3.159 0.367 RESID 35 (K): C 179.129 179.129 178.726 0.403 RESID 35 (K): CA 60.166 60.166 60.294 -0.128 RESID 35 (K): CB 31.759 31.759 31.628 0.131 RESID 35 (K): H 7.901 7.901 8.271 -0.370 RESID 36 (E): N 120.491 120.491 119.436 1.055 RESID 36 (E): HA 3.719 3.719 4.077 -0.358 RESID 36 (E): C 176.354 176.354 179.357 -3.003 RESID 36 (E): CA 59.969 59.969 59.121 0.848 RESID 36 (E): CB 29.393 29.393 29.777 -0.384 RESID 36 (E): H 7.619 7.619 7.573 0.046 RESID 37 (L): N 120.058 120.058 121.411 -1.353 RESID 37 (L): HA 2.425 2.425 3.067 -0.642 RESID 37 (L): C 179.412 179.412 178.738 0.674 RESID 37 (L): CA 59.437 59.437 57.762 1.675 RESID 37 (L): CB 41.804 41.804 41.724 0.080 RESID 37 (L): H 7.762 7.762 8.350 -0.588 RESID 38 (L): N 116.987 116.987 119.530 -2.543 RESID 38 (L): HA 3.665 3.665 4.167 -0.502 RESID 38 (L): C 178.279 178.279 179.725 -1.446 RESID 38 (L): CA 58.678 58.678 58.429 0.249 RESID 38 (L): CB 42.314 42.314 41.298 1.016 RESID 38 (L): H 8.532 8.532 8.772 -0.240 RESID 39 (T): N 108.650 108.650 110.477 -1.827 RESID 39 (T): HA 3.693 3.693 4.089 -0.396 RESID 39 (T): C 176.231 176.231 176.829 -0.598 RESID 39 (T): CA 65.997 65.997 65.887 0.110 RESID 39 (T): CB 69.618 69.618 68.959 0.659 RESID 39 (T): H 7.883 7.883 8.746 -0.863 RESID 40 (R): N 115.482 115.482 119.912 -4.430 RESID 40 (R): HA 4.152 4.152 4.343 -0.191 RESID 40 (R): C 178.520 178.520 178.248 0.272 RESID 40 (R): CA 58.035 58.035 58.208 -0.173 RESID 40 (R): CB 31.245 31.245 30.909 0.336 RESID 40 (R): H 8.015 8.015 8.060 -0.045 RESID 41 (E): N 112.106 112.106 116.908 -4.802 RESID 41 (E): HA 4.834 4.834 4.388 0.446 RESID 41 (E): C 177.856 177.856 176.511 1.345 RESID 41 (E): CA 55.198 55.198 56.861 -1.663 RESID 41 (E): CB 30.321 30.321 30.398 -0.077 RESID 41 (E): H 8.463 8.463 8.483 -0.020 RESID 42 (L): N 119.287 119.287 120.212 -0.925 RESID 42 (L): HA 5.052 5.052 4.942 0.110 RESID 42 (L): C 174.457 174.457 174.959 -0.502 RESID 42 (L): CA 52.838 52.838 52.507 0.331 RESID 42 (L): CB 44.083 44.083 41.882 2.201 RESID 42 (L): H 7.688 7.688 7.538 0.150 RESID 43 (P): HA 4.204 4.204 4.421 -0.217 RESID 43 (P): C 179.969 179.969 178.919 1.050 RESID 43 (P): CA 65.689 65.689 65.847 -0.159 RESID 43 (P): CB 30.827 30.827 32.062 -1.235 RESID 44 (S): N 114.352 114.352 113.166 1.186 RESID 44 (S): HA 4.093 4.093 4.285 -0.192 RESID 44 (S): C 175.709 175.709 176.275 -0.566 RESID 44 (S): CA 60.793 60.793 61.039 -0.246 RESID 44 (S): CB 62.400 62.400 62.828 -0.428 RESID 44 (S): H 8.674 8.674 8.181 0.493 RESID 45 (F): N 121.558 121.558 121.957 -0.399 RESID 45 (F): HA 4.152 4.152 4.270 -0.118 RESID 45 (F): C 176.441 176.441 176.999 -0.558 RESID 45 (F): CA 60.334 60.334 60.780 -0.446 RESID 45 (F): CB 39.789 39.789 39.055 0.734 RESID 45 (F): H 7.952 7.952 8.303 -0.351 RESID 46 (L): N 117.590 117.590 114.967 2.623 RESID 46 (L): HA 3.836 3.836 4.222 -0.386 RESID 46 (L): C 178.236 178.236 179.388 -1.152 RESID 46 (L): CA 56.144 56.144 54.896 1.248 RESID 46 (L): CB 42.516 42.516 41.735 0.781 RESID 46 (L): H 7.906 7.906 7.843 0.063 RESID 47 (G): N 104.817 104.817 109.676 -4.859 RESID 47 (G): C 174.665 174.665 175.474 -0.809 RESID 47 (G): CA 45.985 45.985 46.799 -0.814 RESID 47 (G): H 7.646 7.646 7.965 -0.319 RESID 48 (K): N 120.422 120.422 118.062 2.360 RESID 48 (K): HA 4.152 4.152 4.236 -0.084 RESID 48 (K): C 177.029 177.029 176.570 0.459 RESID 48 (K): CA 56.480 56.480 56.817 -0.337 RESID 48 (K): CB 32.252 32.252 33.104 -0.852 RESID 48 (K): H 8.400 8.400 7.282 1.118 RESID 49 (R): N 119.815 119.815 120.042 -0.227 RESID 49 (R): HA 4.303 4.303 4.476 -0.173 RESID 49 (R): C 175.183 175.183 173.832 1.351 RESID 49 (R): CA 55.699 55.699 55.488 0.211 RESID 49 (R): CB 29.507 29.507 31.245 -1.738 RESID 49 (R): H 7.801 7.801 7.457 0.344 RESID 50 (T): N 110.525 110.525 113.334 -2.809 RESID 50 (T): HA 4.091 4.091 4.262 -0.171 RESID 50 (T): C 174.108 174.108 173.807 0.301 RESID 50 (T): CA 61.579 61.579 60.994 0.585 RESID 50 (T): CB 69.136 69.136 69.909 -0.773 RESID 50 (T): H 7.808 7.808 7.769 0.039 RESID 51 (D): N 121.073 121.073 123.754 -2.681 RESID 51 (D): HA 4.560 4.560 4.659 -0.099 RESID 51 (D): C 175.715 175.715 176.038 -0.323 RESID 51 (D): CA 53.054 53.054 53.804 -0.750 RESID 51 (D): CB 41.811 41.811 42.792 -0.981 RESID 51 (D): H 7.924 7.924 7.766 0.158 RESID 52 (E): N 120.418 120.418 123.797 -3.379 RESID 52 (E): HA 4.042 4.042 4.309 -0.267 RESID 52 (E): C 178.726 178.726 178.032 0.694 RESID 52 (E): CA 59.560 59.560 60.138 -0.578 RESID 52 (E): CB 29.384 29.384 29.772 -0.388 RESID 52 (E): H 8.515 8.515 9.059 -0.544 RESID 53 (A): N 120.807 120.807 121.377 -0.570 RESID 53 (A): HA 4.036 4.036 4.157 -0.121 RESID 53 (A): C 180.416 180.416 179.213 1.203 RESID 53 (A): CA 55.141 55.141 55.094 0.047 RESID 53 (A): CB 17.944 17.944 18.123 -0.179 RESID 53 (A): H 8.242 8.242 8.541 -0.299 RESID 54 (A): N 121.069 121.069 122.123 -1.054 RESID 54 (A): HA 3.927 3.927 4.053 -0.126 RESID 54 (A): C 180.846 180.846 179.674 1.172 RESID 54 (A): CA 54.977 54.977 54.738 0.239 RESID 54 (A): CB 18.337 18.337 18.108 0.230 RESID 54 (A): H 7.874 7.874 7.749 0.125 RESID 55 (F): N 118.066 118.066 118.673 -0.607 RESID 55 (F): HA 3.967 3.967 4.123 -0.156 RESID 55 (F): C 177.160 177.160 177.891 -0.731 RESID 55 (F): CA 62.029 62.029 62.216 -0.187 RESID 55 (F): CB 38.832 38.832 38.464 0.368 RESID 55 (F): H 8.013 8.013 8.622 -0.609 RESID 56 (Q): N 118.474 118.474 119.530 -1.056 RESID 56 (Q): HA 3.740 3.740 3.988 -0.248 RESID 56 (Q): C 178.531 178.531 178.079 0.452 RESID 56 (Q): CA 58.832 58.832 59.184 -0.352 RESID 56 (Q): CB 27.854 27.854 28.037 -0.183 RESID 56 (Q): H 8.265 8.265 8.547 -0.282 RESID 57 (K): N 119.207 119.207 120.699 -1.492 RESID 57 (K): HA 3.853 3.853 4.152 -0.299 RESID 57 (K): C 178.458 178.458 179.667 -1.209 RESID 57 (K): CA 59.077 59.077 58.879 0.198 RESID 57 (K): CB 32.134 32.134 32.053 0.081 RESID 57 (K): H 7.622 7.622 8.252 -0.630 RESID 58 (L): N 119.398 119.398 121.979 -2.581 RESID 58 (L): HA 3.905 3.905 3.957 -0.052 RESID 58 (L): C 178.444 178.444 178.121 0.323 RESID 58 (L): CA 58.121 58.121 57.849 0.272 RESID 58 (L): CB 41.654 41.654 41.787 -0.133 RESID 58 (L): H 7.504 7.504 8.394 -0.890 RESID 59 (M): N 116.434 116.434 119.594 -3.160 RESID 59 (M): HA 3.614 3.614 3.878 -0.265 RESID 59 (M): C 177.513 177.513 177.769 -0.256 RESID 59 (M): CA 58.765 58.765 60.129 -1.364 RESID 59 (M): CB 31.060 31.060 32.504 -1.444 RESID 59 (M): H 8.049 8.049 8.771 -0.722 RESID 60 (S): N 111.447 111.447 113.870 -2.423 RESID 60 (S): HA 4.066 4.066 4.141 -0.075 RESID 60 (S): C 175.986 175.986 176.529 -0.543 RESID 60 (S): CA 61.416 61.416 60.982 0.434 RESID 60 (S): CB 62.945 62.945 62.298 0.647 RESID 60 (S): H 7.839 7.839 8.242 -0.403 RESID 61 (N): N 117.559 117.559 120.064 -2.505 RESID 61 (N): HA 4.350 4.350 4.587 -0.237 RESID 61 (N): C 176.377 176.377 177.741 -1.364 RESID 61 (N): CA 55.003 55.003 55.550 -0.547 RESID 61 (N): CB 38.873 38.873 38.660 0.213 RESID 61 (N): H 7.615 7.615 7.936 -0.321 RESID 62 (L): N 117.926 117.926 118.738 -0.812 RESID 62 (L): HA 4.028 4.028 4.259 -0.231 RESID 62 (L): C 178.394 178.394 177.722 0.672 RESID 62 (L): CA 56.997 56.997 56.606 0.391 RESID 62 (L): CB 43.402 43.402 42.156 1.246 RESID 62 (L): H 7.719 7.719 7.893 -0.174 RESID 63 (D): N 115.899 115.899 119.743 -3.844 RESID 63 (D): HA 4.568 4.568 4.849 -0.281 RESID 63 (D): C 176.866 176.866 177.043 -0.177 RESID 63 (D): CA 52.740 52.740 54.218 -1.478 RESID 63 (D): CB 39.486 39.486 39.812 -0.326 RESID 63 (D): H 7.707 7.707 8.731 -1.024 RESID 64 (S): N 121.158 121.158 123.776 -2.618 RESID 64 (S): HA 4.080 4.080 4.385 -0.305 RESID 64 (S): C 175.780 175.780 175.500 0.280 RESID 64 (S): CA 60.698 60.698 60.748 -0.050 RESID 64 (S): CB 63.034 63.034 63.346 -0.312 RESID 64 (S): H 8.034 8.034 8.802 -0.768 RESID 65 (N): N 115.443 115.443 119.006 -3.563 RESID 65 (N): HA 4.664 4.664 4.570 0.094 RESID 65 (N): C 174.775 174.775 175.600 -0.825 RESID 65 (N): CA 51.999 51.999 54.036 -2.037 RESID 65 (N): CB 37.171 37.171 38.633 -1.462 RESID 65 (N): H 8.055 8.055 8.579 -0.524 RESID 66 (R): N 114.242 114.242 116.229 -1.987 RESID 66 (R): HA 3.927 3.927 4.443 -0.516 RESID 66 (R): C 175.354 175.354 175.080 0.274 RESID 66 (R): CA 57.159 57.159 57.173 -0.014 RESID 66 (R): CB 26.853 26.853 27.074 -0.221 RESID 66 (R): H 7.560 7.560 8.294 -0.734 RESID 67 (D): N 118.260 118.260 119.390 -1.130 RESID 67 (D): HA 4.602 4.602 4.791 -0.189 RESID 67 (D): C 177.143 177.143 175.650 1.493 RESID 67 (D): CA 53.019 53.019 53.260 -0.241 RESID 67 (D): CB 40.704 40.704 41.932 -1.228 RESID 67 (D): H 8.406 8.406 8.680 -0.274 RESID 68 (N): N 115.091 115.091 116.155 -1.064 RESID 68 (N): HA 3.979 3.979 4.443 -0.464 RESID 68 (N): C 173.046 173.046 173.394 -0.348 RESID 68 (N): CA 55.337 55.337 54.453 0.884 RESID 68 (N): CB 37.890 37.890 37.916 -0.026 RESID 68 (N): H 10.021 10.021 8.686 1.335 RESID 69 (E): N 115.671 115.671 116.281 -0.610 RESID 69 (E): HA 4.698 4.698 4.982 -0.284 RESID 69 (E): C 175.335 175.335 175.101 0.234 RESID 69 (E): CA 54.871 54.871 55.181 -0.310 RESID 69 (E): CB 35.633 35.633 33.306 2.327 RESID 69 (E): H 7.724 7.724 7.748 -0.024 RESID 70 (V): N 124.606 124.606 125.996 -1.390 RESID 70 (V): HA 5.135 5.135 4.576 0.559 RESID 70 (V): C 175.876 175.876 176.083 -0.207 RESID 70 (V): CA 61.142 61.142 63.433 -2.291 RESID 70 (V): CB 33.557 33.557 32.633 0.923 RESID 70 (V): H 9.814 9.814 8.768 1.046 RESID 71 (D): N 127.612 127.612 127.027 0.585 RESID 71 (D): HA 5.025 5.025 5.678 -0.653 RESID 71 (D): C 175.018 175.018 177.404 -2.386 RESID 71 (D): CA 52.561 52.561 52.349 0.212 RESID 71 (D): CB 41.979 41.979 42.854 -0.875 RESID 71 (D): H 8.896 8.896 9.419 -0.523 RESID 72 (F): N 117.738 117.738 117.219 0.519 RESID 72 (F): C 177.390 177.390 177.923 -0.533 RESID 72 (F): CA 63.026 63.026 62.732 0.294 RESID 72 (F): CB 39.228 39.228 38.420 0.808 RESID 72 (F): H 8.993 8.993 8.226 0.767 RESID 73 (Q): N 120.479 120.479 119.152 1.327 RESID 73 (Q): HA 3.804 3.804 4.058 -0.254 RESID 73 (Q): C 178.583 178.583 178.260 0.323 RESID 73 (Q): CA 60.060 60.060 59.403 0.657 RESID 73 (Q): CB 27.828 27.828 28.485 -0.657 RESID 73 (Q): H 8.246 8.246 9.051 -0.805 RESID 74 (E): N 120.179 120.179 119.506 0.673 RESID 74 (E): HA 3.844 3.844 4.053 -0.209 RESID 74 (E): C 180.584 180.584 179.311 1.273 RESID 74 (E): CA 59.013 59.013 59.176 -0.163 RESID 74 (E): CB 30.406 30.406 29.608 0.798 RESID 74 (E): H 8.782 8.782 7.931 0.851 RESID 75 (Y): N 122.109 122.109 121.073 1.036 RESID 75 (Y): HA 4.012 4.012 4.388 -0.376 RESID 75 (Y): C 175.383 175.383 177.218 -1.835 RESID 75 (Y): CA 60.223 60.223 60.745 -0.521 RESID 75 (Y): CB 38.790 38.790 38.940 -0.150 RESID 75 (Y): H 8.619 8.619 8.443 0.176 RESID 76 (S): N 117.790 117.790 115.616 2.174 RESID 76 (S): HA 3.326 3.326 3.949 -0.623 RESID 76 (S): C 176.930 176.930 176.796 0.134 RESID 76 (S): CA 62.377 62.377 62.035 0.342 RESID 76 (S): CB 62.573 62.573 62.843 -0.270 RESID 76 (S): H 8.654 8.654 8.322 0.332 RESID 77 (V): N 123.033 123.033 123.130 -0.097 RESID 77 (V): HA 3.579 3.579 3.785 -0.206 RESID 77 (V): C 178.969 178.969 178.093 0.876 RESID 77 (V): CA 66.096 66.096 65.733 0.363 RESID 77 (V): CB 31.977 31.977 31.428 0.549 RESID 77 (V): H 7.844 7.844 8.484 -0.640 RESID 78 (F): N 121.473 121.473 122.378 -0.905 RESID 78 (F): HA 4.348 4.348 4.295 0.053 RESID 78 (F): C 177.726 177.726 177.500 0.226 RESID 78 (F): CA 59.329 59.329 59.826 -0.497 RESID 78 (F): CB 38.544 38.544 38.824 -0.280 RESID 78 (F): H 7.439 7.439 7.600 -0.161 RESID 79 (L): N 118.574 118.574 118.369 0.205 RESID 79 (L): HA 3.230 3.230 3.082 0.148 RESID 79 (L): C 178.837 178.837 178.700 0.137 RESID 79 (L): CA 57.730 57.730 57.249 0.481 RESID 79 (L): CB 40.452 40.452 40.497 -0.045 RESID 79 (L): H 8.298 8.298 7.980 0.318 RESID 80 (S): N 112.827 112.827 114.856 -2.029 RESID 80 (S): HA 3.978 3.978 4.083 -0.105 RESID 80 (S): C 175.796 175.796 176.726 -0.930 RESID 80 (S): CA 62.278 62.278 61.530 0.748 RESID 80 (S): CB 63.148 63.148 63.096 0.052 RESID 80 (S): H 7.728 7.728 7.898 -0.170 RESID 81 (S): N 117.584 117.584 119.460 -1.876 RESID 81 (S): HA 4.151 4.151 4.176 -0.025 RESID 81 (S): C 176.761 176.761 176.845 -0.084 RESID 81 (S): CA 61.673 61.673 61.227 0.446 RESID 81 (S): CB 62.441 62.441 62.448 -0.007 RESID 81 (S): H 7.703 7.703 8.010 -0.307 RESID 82 (I): N 122.194 122.194 123.352 -1.158 RESID 82 (I): HA 3.648 3.648 3.681 -0.033 RESID 82 (I): C 178.743 178.743 177.366 1.377 RESID 82 (I): CA 64.149 64.149 65.262 -1.113 RESID 82 (I): CB 36.725 36.725 36.951 -0.226 RESID 82 (I): H 7.490 7.490 7.915 -0.425 RESID 83 (A): N 123.288 123.288 121.966 1.322 RESID 83 (A): HA 3.814 3.814 4.000 -0.186 RESID 83 (A): C 179.019 179.019 179.756 -0.737 RESID 83 (A): CA 55.527 55.527 55.140 0.387 RESID 83 (A): CB 17.649 17.649 18.428 -0.779 RESID 83 (A): H 8.190 8.190 7.435 0.755 RESID 84 (M): N 114.549 114.549 115.678 -1.129 RESID 84 (M): HA 4.660 4.660 4.269 0.391 RESID 84 (M): C 174.776 174.776 178.187 -3.411 RESID 84 (M): CA 58.603 58.603 58.624 -0.021 RESID 84 (M): CB 37.147 37.147 32.683 4.464 RESID 84 (M): H 8.060 8.060 8.525 -0.465 RESID 85 (M): N 114.638 114.638 120.500 -5.862 RESID 85 (M): HA 4.079 4.079 4.630 -0.551 RESID 85 (M): C 178.153 178.153 178.456 -0.303 RESID 85 (M): CA 58.444 58.444 58.833 -0.389 RESID 85 (M): CB 32.523 32.523 32.505 0.018 RESID 85 (M): H 8.097 8.097 8.465 -0.368 RESID 86 (S): N 114.719 114.719 115.864 -1.145 RESID 86 (S): HA 4.184 4.184 4.244 -0.060 RESID 86 (S): C 176.656 176.656 176.384 0.272 RESID 86 (S): CA 60.867 60.867 61.628 -0.761 RESID 86 (S): CB 63.250 63.250 62.873 0.377 RESID 86 (S): H 8.119 8.119 8.695 -0.576 RESID 87 (N): N 119.754 119.754 120.172 -0.418 RESID 87 (N): HA 4.578 4.578 4.523 0.055 RESID 87 (N): C 176.062 176.062 177.413 -1.351 RESID 87 (N): CA 56.176 56.176 56.449 -0.273 RESID 87 (N): CB 38.748 38.748 38.873 -0.125 RESID 87 (N): H 8.328 8.328 7.796 0.532 RESID 88 (E): N 117.928 117.928 119.313 -1.385 RESID 88 (E): HA 3.739 3.739 4.012 -0.273 RESID 88 (E): C 177.870 177.870 179.147 -1.277 RESID 88 (E): CA 58.932 58.932 59.132 -0.200 RESID 88 (E): CB 29.281 29.281 29.588 -0.307 RESID 88 (E): H 7.747 7.747 8.607 -0.860 RESID 89 (F): N 116.133 116.133 116.392 -0.259 RESID 89 (F): HA 4.169 4.169 4.484 -0.315 RESID 89 (F): C 176.404 176.404 177.040 -0.636 RESID 89 (F): CA 59.056 59.056 59.565 -0.509 RESID 89 (F): CB 38.842 38.842 39.092 -0.250 RESID 89 (F): H 7.465 7.465 8.179 -0.714 RESID 90 (F): N 119.130 119.130 121.557 -2.427 RESID 90 (F): HA 4.055 4.055 4.253 -0.198 RESID 90 (F): C 176.420 176.420 176.732 -0.312 RESID 90 (F): CA 59.770 59.770 61.239 -1.469 RESID 90 (F): CB 39.313 39.313 39.572 -0.259 RESID 90 (F): H 7.537 7.537 8.134 -0.597 RESID 91 (E): N 118.971 118.971 117.016 1.955 RESID 91 (E): HA 3.740 3.740 4.326 -0.586 RESID 91 (E): C 176.491 176.491 177.362 -0.871 RESID 91 (E): CA 57.231 57.231 57.060 0.171 RESID 91 (E): CB 30.048 30.048 30.546 -0.498 RESID 91 (E): H 7.938 7.938 8.075 -0.137 RESID 92 (G): N 105.912 105.912 106.882 -0.970 RESID 92 (G): C 173.288 173.288 173.813 -0.525 RESID 92 (G): CA 45.064 45.064 45.037 0.027 RESID 92 (G): H 7.201 7.201 7.798 -0.597 RESID 93 (F): N 118.877 118.877 120.597 -1.720 RESID 93 (F): C 174.128 174.128 173.125 1.003 RESID 93 (F): CA 56.209 56.209 54.664 1.545 RESID 93 (F): CB 38.770 38.770 41.519 -2.749 RESID 93 (F): H 7.844 7.844 7.529 0.315 RESID 94 (P): HA 4.206 4.206 4.345 -0.139 RESID 94 (P): C 176.669 176.669 175.463 1.206 RESID 94 (P): CA 63.701 63.701 62.830 0.871 RESID 94 (P): CB 31.836 31.836 31.698 0.138 RESID 95 (D): N 118.031 118.031 122.907 -4.876 RESID 95 (D): HA 4.407 4.407 4.486 -0.079 RESID 95 (D): C 176.139 176.139 176.572 -0.433 RESID 95 (D): CA 54.481 54.481 55.083 -0.602 RESID 95 (D): CB 41.021 41.021 41.657 -0.636 RESID 95 (D): H 8.144 8.144 8.436 -0.292 RESID 96 (K): N 119.472 119.472 117.537 1.935 RESID 96 (K): HA 4.137 4.137 4.232 -0.095 RESID 96 (K): C 176.212 176.212 176.299 -0.087 RESID 96 (K): CA 56.179 56.179 57.324 -1.145 RESID 96 (K): CB 32.783 32.783 32.413 0.370 RESID 96 (K): H 7.980 7.980 8.197 -0.217 RESID 97 (Q): N 120.185 120.185 119.114 1.071 RESID 97 (Q): HA 4.421 4.421 4.766 -0.345 RESID 97 (Q): C 173.700 173.700 174.284 -0.584 RESID 97 (Q): CA 53.803 53.803 52.157 1.646 RESID 97 (Q): CB 28.732 28.732 27.680 1.052 RESID 97 (Q): H 8.007 8.007 7.606 0.401 RESID 98 (P): HA 4.243 4.243 4.455 -0.212 RESID 98 (P): C 176.605 176.605 176.520 0.085 RESID 98 (P): CA 63.014 63.014 63.629 -0.615 RESID 98 (P): CB 31.937 31.937 31.526 0.411 RESID 99 (R): N 120.677 120.677 114.184 6.493 RESID 99 (R): HA 4.145 4.145 3.906 0.239 RESID 99 (R): C 176.053 176.053 175.553 0.500 RESID 99 (R): CA 55.972 55.972 57.339 -1.367 RESID 99 (R): CB 30.894 30.894 28.753 2.141 RESID 99 (R): H 8.254 8.254 8.041 0.213 RESID 100 (K): N 122.775 122.775 117.648 5.127 RESID 100 (K): HA 4.144 4.144 4.303 -0.159 RESID 100 (K): C 175.376 175.376 175.275 0.101 RESID 100 (K): CA 56.396 56.396 57.306 -0.910 RESID 100 (K): CB 33.289 33.289 33.480 -0.190 RESID 100 (K): H 8.230 8.230 7.994 0.236 N HA C CA CB H RESID 3 (S): 4.981 ----- -2.108 -0.937 1.003 1.829 RESID 4 (P): ----- ----- 2.022 0.468 0.704 ----- RESID 5 (L): -0.291 0.146 0.062 -0.516 0.587 -0.165 RESID 6 (E): 0.824 -0.248 1.207 0.886 0.995 -0.255 RESID 7 (K): -0.501 -0.257 0.137 2.024 0.427 0.824 RESID 8 (A): -0.766 -0.153 0.050 0.347 0.110 -0.223 RESID 9 (L): 0.527 0.032 0.075 0.776 0.512 0.068 RESID 10 (D): -1.110 -0.040 0.985 0.363 -0.034 -0.106 RESID 11 (V): 1.616 -0.155 2.254 0.812 0.463 0.422 RESID 12 (M): 3.382 -0.468 0.763 1.649 0.431 0.634 RESID 13 (V): -2.118 0.084 -0.280 -0.463 2.033 0.428 RESID 14 (S): -0.928 0.571 1.787 0.633 -0.306 1.252 RESID 15 (T): -1.503 0.184 -1.373 0.747 -0.444 0.185 RESID 16 (F): -3.239 -0.347 -0.841 0.849 0.396 -0.895 RESID 17 (H): -2.443 0.610 -0.237 -0.155 0.674 -0.993 RESID 18 (K): -0.724 -0.432 -1.044 -0.196 -0.264 0.188 RESID 19 (Y): -4.238 -0.137 -1.693 -1.158 1.794 -1.015 RESID 20 (S): -2.583 -0.587 1.071 0.391 -1.809 0.249 RESID 21 (G): 2.983 ----- -0.871 0.502 ----- -0.161 RESID 22 (K): 3.063 -0.501 1.196 3.263 -0.425 -0.234 RESID 23 (E): -1.533 0.032 1.155 -0.980 2.546 1.805 RESID 24 (G): -0.156 ----- -0.598 0.981 ----- 0.477 RESID 25 (D): 3.000 -0.524 3.232 2.304 -0.453 0.089 RESID 26 (K): 13.164 0.114 1.151 1.058 -0.807 0.786 RESID 27 (F): 3.421 -0.409 -1.179 -1.325 -0.886 1.579 RESID 28 (K): -5.352 -0.306 -0.616 -0.113 1.478 -0.535 RESID 29 (L): -0.425 0.495 -0.117 -1.082 1.512 0.342 RESID 30 (N): 1.015 -0.436 -1.582 -1.101 -2.232 1.314 RESID 31 (K): -4.897 0.001 -0.682 0.220 0.147 -0.638 RESID 32 (S): -1.648 -0.120 0.862 -0.051 -0.099 -0.621 RESID 33 (E): 0.814 -0.295 -0.462 1.374 1.990 0.922 RESID 34 (L): -5.642 -0.053 -0.437 -0.815 -0.095 0.012 RESID 35 (K): -1.541 0.367 0.403 -0.128 0.131 -0.370 RESID 36 (E): 1.055 -0.358 -3.003 0.848 -0.384 0.046 RESID 37 (L): -1.353 -0.642 0.674 1.675 0.080 -0.588 RESID 38 (L): -2.543 -0.502 -1.446 0.249 1.016 -0.240 RESID 39 (T): -1.827 -0.396 -0.598 0.110 0.659 -0.863 RESID 40 (R): -4.430 -0.191 0.272 -0.173 0.336 -0.045 RESID 41 (E): -4.802 0.446 1.345 -1.663 -0.077 -0.020 RESID 42 (L): -0.925 0.110 -0.502 0.331 2.201 0.150 RESID 43 (P): ----- -0.217 1.050 -0.159 -1.235 ----- RESID 44 (S): 1.186 -0.192 -0.566 -0.246 -0.428 0.493 RESID 45 (F): -0.399 -0.118 -0.558 -0.446 0.734 -0.351 RESID 46 (L): 2.623 -0.386 -1.152 1.248 0.781 0.063 RESID 47 (G): -4.859 ----- -0.809 -0.814 ----- -0.319 RESID 48 (K): 2.360 -0.084 0.459 -0.337 -0.852 1.118 RESID 49 (R): -0.227 -0.173 1.351 0.211 -1.738 0.344 RESID 50 (T): -2.809 -0.171 0.301 0.585 -0.773 0.039 RESID 51 (D): -2.681 -0.099 -0.323 -0.750 -0.981 0.158 RESID 52 (E): -3.379 -0.267 0.694 -0.578 -0.388 -0.544 RESID 53 (A): -0.570 -0.121 1.203 0.047 -0.179 -0.299 RESID 54 (A): -1.054 -0.126 1.172 0.239 0.230 0.125 RESID 55 (F): -0.607 -0.156 -0.731 -0.187 0.368 -0.609 RESID 56 (Q): -1.056 -0.248 0.452 -0.352 -0.183 -0.282 RESID 57 (K): -1.492 -0.299 -1.209 0.198 0.081 -0.630 RESID 58 (L): -2.581 -0.052 0.323 0.272 -0.133 -0.890 RESID 59 (M): -3.160 -0.265 -0.256 -1.364 -1.444 -0.722 RESID 60 (S): -2.423 -0.075 -0.543 0.434 0.647 -0.403 RESID 61 (N): -2.505 -0.237 -1.364 -0.547 0.213 -0.321 RESID 62 (L): -0.812 -0.231 0.672 0.391 1.246 -0.174 RESID 63 (D): -3.844 -0.281 -0.177 -1.478 -0.326 -1.024 RESID 64 (S): -2.618 -0.305 0.280 -0.050 -0.312 -0.768 RESID 65 (N): -3.563 0.094 -0.825 -2.037 -1.462 -0.524 RESID 66 (R): -1.987 -0.516 0.274 -0.014 -0.221 -0.734 RESID 67 (D): -1.130 -0.189 1.493 -0.241 -1.228 -0.274 RESID 68 (N): -1.064 -0.464 -0.348 0.884 -0.026 1.335 RESID 69 (E): -0.610 -0.284 0.234 -0.310 2.327 -0.024 RESID 70 (V): -1.390 0.559 -0.207 -2.291 0.923 1.046 RESID 71 (D): 0.585 -0.653 -2.386 0.212 -0.875 -0.523 RESID 72 (F): 0.519 ----- -0.533 0.294 0.808 0.767 RESID 73 (Q): 1.327 -0.254 0.323 0.657 -0.657 -0.805 RESID 74 (E): 0.673 -0.209 1.273 -0.163 0.798 0.851 RESID 75 (Y): 1.036 -0.376 -1.835 -0.521 -0.150 0.176 RESID 76 (S): 2.174 -0.623 0.134 0.342 -0.270 0.332 RESID 77 (V): -0.097 -0.206 0.876 0.363 0.549 -0.640 RESID 78 (F): -0.905 0.053 0.226 -0.497 -0.280 -0.161 RESID 79 (L): 0.205 0.148 0.137 0.481 -0.045 0.318 RESID 80 (S): -2.029 -0.105 -0.930 0.748 0.052 -0.170 RESID 81 (S): -1.876 -0.025 -0.084 0.446 -0.007 -0.307 RESID 82 (I): -1.158 -0.033 1.377 -1.113 -0.226 -0.425 RESID 83 (A): 1.322 -0.186 -0.737 0.387 -0.779 0.755 RESID 84 (M): -1.129 0.391 -3.411 -0.021 4.464 -0.465 RESID 85 (M): -5.862 -0.551 -0.303 -0.389 0.018 -0.368 RESID 86 (S): -1.145 -0.060 0.272 -0.761 0.377 -0.576 RESID 87 (N): -0.418 0.055 -1.351 -0.273 -0.125 0.532 RESID 88 (E): -1.385 -0.273 -1.277 -0.200 -0.307 -0.860 RESID 89 (F): -0.259 -0.315 -0.636 -0.509 -0.250 -0.714 RESID 90 (F): -2.427 -0.198 -0.312 -1.469 -0.259 -0.597 RESID 91 (E): 1.955 -0.586 -0.871 0.171 -0.498 -0.137 RESID 92 (G): -0.970 ----- -0.525 0.027 ----- -0.597 RESID 93 (F): -1.720 ----- 1.003 1.545 -2.749 0.315 RESID 94 (P): ----- -0.139 1.206 0.871 0.138 ----- RESID 95 (D): -4.876 -0.079 -0.433 -0.602 -0.636 -0.292 RESID 96 (K): 1.935 -0.095 -0.087 -1.145 0.370 -0.217 RESID 97 (Q): 1.071 -0.345 -0.584 1.646 1.052 0.401 RESID 98 (P): ----- -0.212 0.085 -0.615 0.411 ----- RESID 99 (R): 6.493 0.239 0.500 -1.367 2.141 0.213 RESID 100 (K): 5.127 -0.159 0.101 -0.910 -0.190 0.236 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 94 Average Difference: 0.640 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 99 Average Difference: 0.148 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 99 Average Difference: 0.102 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 99 Average Difference: -0.019 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 95 Average Difference: -0.141 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 94 Average Difference: 0.016 +/- 0.644 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.589 -0.380 RESID 2 (A): C 173.983 173.983 177.246 -3.263 RESID 2 (A): CA 51.602 51.602 51.353 0.249 RESID 2 (A): CB 19.876 19.876 17.564 2.312 RESID 3 (S): N 121.630 121.630 120.627 1.003 RESID 3 (S): C 172.689 172.689 173.922 -1.233 RESID 3 (S): CA 56.943 56.943 58.425 -1.482 RESID 3 (S): CB 63.102 63.102 61.871 1.231 RESID 3 (S): H 9.907 9.907 7.812 2.095 RESID 4 (P): C 179.695 179.695 177.833 1.862 RESID 4 (P): CA 65.734 65.734 65.658 0.076 RESID 4 (P): CB 31.780 31.780 31.491 0.290 RESID 5 (L): N 118.522 118.522 118.482 0.040 RESID 5 (L): HA 4.031 4.031 3.998 0.033 RESID 5 (L): C 177.968 177.968 178.414 -0.446 RESID 5 (L): CA 57.648 57.648 58.242 -0.595 RESID 5 (L): CB 42.635 42.635 41.804 0.831 RESID 5 (L): H 8.277 8.277 7.449 0.828 RESID 6 (E): N 118.997 118.997 118.683 0.314 RESID 6 (E): HA 3.696 3.696 3.987 -0.291 RESID 6 (E): C 180.177 180.177 179.337 0.840 RESID 6 (E): CA 60.339 60.339 59.522 0.817 RESID 6 (E): CB 29.834 29.834 29.131 0.703 RESID 6 (E): H 8.130 8.130 7.814 0.316 RESID 7 (K): N 117.838 117.838 117.690 0.148 RESID 7 (K): HA 3.996 3.996 4.171 -0.175 RESID 7 (K): C 178.764 178.764 178.813 -0.049 RESID 7 (K): CA 59.356 59.356 58.032 1.324 RESID 7 (K): CB 32.159 32.159 31.820 0.339 RESID 7 (K): H 8.341 8.341 7.759 0.582 RESID 8 (A): N 122.327 122.327 122.135 0.192 RESID 8 (A): HA 3.979 3.979 4.216 -0.237 RESID 8 (A): C 179.482 179.482 179.398 0.084 RESID 8 (A): CA 55.168 55.168 54.455 0.713 RESID 8 (A): CB 18.294 18.294 18.080 0.214 RESID 8 (A): H 8.082 8.082 7.883 0.199 RESID 9 (L): N 118.212 118.212 118.609 -0.397 RESID 9 (L): HA 3.947 3.947 3.888 0.059 RESID 9 (L): C 178.844 178.844 178.717 0.127 RESID 9 (L): CA 58.209 58.209 57.620 0.589 RESID 9 (L): CB 41.616 41.616 40.993 0.623 RESID 9 (L): H 8.042 8.042 7.896 0.146 RESID 10 (D): N 117.997 117.997 119.542 -1.545 RESID 10 (D): HA 4.387 4.387 4.445 -0.058 RESID 10 (D): C 179.582 179.582 178.727 0.855 RESID 10 (D): CA 57.770 57.770 57.569 0.201 RESID 10 (D): CB 40.994 40.994 41.172 -0.178 RESID 10 (D): H 7.587 7.587 7.615 -0.028 RESID 11 (V): N 120.702 120.702 119.696 1.006 RESID 11 (V): HA 3.737 3.737 3.874 -0.137 RESID 11 (V): C 180.061 180.061 178.266 1.795 RESID 11 (V): CA 66.144 66.144 65.509 0.635 RESID 11 (V): CB 31.626 31.626 30.840 0.785 RESID 11 (V): H 8.099 8.099 7.728 0.371 RESID 12 (M): N 123.185 123.185 120.747 2.438 RESID 12 (M): HA 3.921 3.921 4.352 -0.431 RESID 12 (M): C 178.871 178.871 178.211 0.660 RESID 12 (M): CA 60.784 60.784 57.168 3.616 RESID 12 (M): CB 32.579 32.579 31.637 0.942 RESID 12 (M): H 8.454 8.454 7.980 0.474 RESID 13 (V): N 118.900 118.900 120.072 -1.172 RESID 13 (V): HA 3.925 3.925 3.803 0.122 RESID 13 (V): C 177.712 177.712 178.157 -0.445 RESID 13 (V): CA 66.680 66.680 67.750 -1.070 RESID 13 (V): CB 33.247 33.247 31.410 1.837 RESID 13 (V): H 8.117 8.117 7.793 0.324 RESID 14 (S): N 114.675 114.675 115.489 -0.814 RESID 14 (S): HA 3.966 3.966 4.229 -0.263 RESID 14 (S): C 178.306 178.306 176.569 1.737 RESID 14 (S): CA 61.937 61.937 61.074 0.863 RESID 14 (S): CB 62.474 62.474 63.155 -0.681 RESID 14 (S): H 8.935 8.935 7.662 1.273 RESID 15 (T): N 117.582 117.582 119.126 -1.544 RESID 15 (T): HA 4.190 4.190 3.944 0.246 RESID 15 (T): C 174.459 174.459 175.863 -1.404 RESID 15 (T): CA 67.683 67.683 66.611 1.072 RESID 15 (T): CB 68.187 68.187 68.598 -0.411 RESID 15 (T): H 8.543 8.543 8.291 0.252 RESID 16 (F): N 118.606 118.606 122.724 -4.118 RESID 16 (F): HA 3.369 3.369 3.788 -0.419 RESID 16 (F): C 176.480 176.480 176.436 0.044 RESID 16 (F): CA 62.481 62.481 61.983 0.498 RESID 16 (F): CB 39.236 39.236 38.709 0.527 RESID 16 (F): H 6.809 6.809 8.316 -1.507 RESID 17 (H): N 114.536 114.536 117.155 -2.619 RESID 17 (H): HA 4.726 4.726 4.012 0.714 RESID 17 (H): C 177.124 177.124 176.632 0.492 RESID 17 (H): CA 57.727 57.727 56.947 0.781 RESID 17 (H): CB 30.148 30.148 28.823 1.325 RESID 17 (H): H 6.955 6.955 7.860 -0.905 RESID 18 (K): N 120.739 120.739 119.273 1.466 RESID 18 (K): HA 3.718 3.718 3.982 -0.264 RESID 18 (K): C 177.006 177.006 177.859 -0.853 RESID 18 (K): CA 58.868 58.868 58.940 -0.072 RESID 18 (K): CB 32.114 32.114 32.212 -0.098 RESID 18 (K): H 7.820 7.820 7.209 0.611 RESID 19 (Y): N 112.545 112.545 116.328 -3.783 RESID 19 (Y): HA 4.139 4.139 4.316 -0.177 RESID 19 (Y): C 176.218 176.218 177.549 -1.331 RESID 19 (Y): CA 59.898 59.898 60.190 -0.292 RESID 19 (Y): CB 40.457 40.457 38.967 1.490 RESID 19 (Y): H 6.730 6.730 7.611 -0.881 RESID 20 (S): N 113.404 113.404 114.387 -0.983 RESID 20 (S): HA 3.385 3.385 4.416 -1.031 RESID 20 (S): C 176.961 176.961 175.860 1.101 RESID 20 (S): CA 61.866 61.866 59.977 1.889 RESID 20 (S): CB 60.904 60.904 62.867 -1.963 RESID 20 (S): H 8.493 8.493 7.991 0.502 RESID 21 (G): N 109.001 109.001 108.582 0.419 RESID 21 (G): C 173.502 173.502 174.303 -0.801 RESID 21 (G): CA 45.539 45.539 44.758 0.781 RESID 21 (G): H 7.512 7.512 7.417 0.095 RESID 22 (K): N 120.754 120.754 118.704 2.050 RESID 22 (K): HA 3.795 3.795 4.360 -0.565 RESID 22 (K): C 177.354 177.354 176.534 0.820 RESID 22 (K): CA 60.007 60.007 56.902 3.105 RESID 22 (K): CB 32.983 32.983 33.723 -0.740 RESID 22 (K): H 6.958 6.958 8.046 -1.088 RESID 23 (E): N 115.305 115.305 119.407 -4.102 RESID 23 (E): HA 4.458 4.458 4.419 0.039 RESID 23 (E): C 176.733 176.733 176.397 0.336 RESID 23 (E): CA 54.435 54.435 55.175 -0.740 RESID 23 (E): CB 34.354 34.354 31.616 2.738 RESID 23 (E): H 9.425 9.425 8.676 0.749 RESID 24 (G): N 112.542 112.542 115.674 -3.132 RESID 24 (G): C 173.486 173.486 174.360 -0.874 RESID 24 (G): CA 46.342 46.342 46.114 0.228 RESID 24 (G): H 8.879 8.879 8.650 0.229 RESID 25 (D): N 125.117 125.117 121.958 3.159 RESID 25 (D): HA 4.283 4.283 4.930 -0.647 RESID 25 (D): C 179.177 179.177 176.117 3.060 RESID 25 (D): CA 55.114 55.114 52.954 2.160 RESID 25 (D): CB 41.736 41.736 42.436 -0.700 RESID 25 (D): H 8.423 8.423 8.064 0.359 RESID 26 (K): N 131.175 131.175 116.822 14.353 RESID 26 (K): HA 4.196 4.196 4.518 -0.322 RESID 26 (K): C 176.638 176.638 175.764 0.874 RESID 26 (K): CA 57.968 57.968 56.216 1.752 RESID 26 (K): CB 31.223 31.223 34.453 -3.230 RESID 26 (K): H 9.247 9.247 8.647 0.600 RESID 27 (F): N 118.593 118.593 118.235 0.358 RESID 27 (F): HA 4.699 4.699 5.072 -0.373 RESID 27 (F): C 173.452 173.452 174.019 -0.567 RESID 27 (F): CA 56.032 56.032 57.980 -1.948 RESID 27 (F): CB 39.091 39.091 40.932 -1.841 RESID 27 (F): H 9.335 9.335 8.913 0.422 RESID 28 (K): N 113.854 113.854 119.317 -5.463 RESID 28 (K): HA 5.004 5.004 5.442 -0.438 RESID 28 (K): C 174.468 174.468 174.702 -0.234 RESID 28 (K): CA 55.287 55.287 54.956 0.331 RESID 28 (K): CB 39.018 39.018 37.631 1.387 RESID 28 (K): H 6.985 6.985 7.566 -0.581 RESID 29 (L): N 124.858 124.858 123.241 1.617 RESID 29 (L): HA 5.013 5.013 4.968 0.045 RESID 29 (L): C 175.791 175.791 176.400 -0.609 RESID 29 (L): CA 52.599 52.599 53.091 -0.492 RESID 29 (L): CB 43.557 43.557 42.609 0.948 RESID 29 (L): H 9.454 9.454 8.975 0.479 RESID 30 (N): N 122.896 122.896 122.342 0.554 RESID 30 (N): HA 4.578 4.578 5.059 -0.481 RESID 30 (N): C 174.969 174.969 176.602 -1.633 RESID 30 (N): CA 51.098 51.098 52.103 -1.005 RESID 30 (N): CB 37.358 37.358 39.566 -2.208 RESID 30 (N): H 9.560 9.560 8.107 1.453 RESID 31 (K): N 115.136 115.136 119.896 -4.760 RESID 31 (K): HA 3.870 3.870 3.876 -0.006 RESID 31 (K): C 177.992 177.992 178.725 -0.733 RESID 31 (K): CA 61.035 61.035 60.662 0.373 RESID 31 (K): CB 32.205 32.205 32.066 0.139 RESID 31 (K): H 8.204 8.204 8.847 -0.643 RESID 32 (S): N 113.755 113.755 115.477 -1.722 RESID 32 (S): HA 3.939 3.939 4.032 -0.093 RESID 32 (S): C 177.484 177.484 176.424 1.060 RESID 32 (S): CA 61.374 61.374 61.831 -0.457 RESID 32 (S): CB 62.733 62.733 62.820 -0.087 RESID 32 (S): H 7.575 7.575 8.224 -0.649 RESID 33 (E): N 122.657 122.657 122.412 0.245 RESID 33 (E): HA 3.913 3.913 4.059 -0.146 RESID 33 (E): C 178.560 178.560 178.914 -0.354 RESID 33 (E): CA 58.842 58.842 58.662 0.180 RESID 33 (E): CB 31.199 31.199 29.752 1.447 RESID 33 (E): H 8.608 8.608 7.623 0.985 RESID 34 (L): N 117.375 117.375 122.064 -4.689 RESID 34 (L): HA 3.805 3.805 3.855 -0.050 RESID 34 (L): C 177.693 177.693 178.216 -0.523 RESID 34 (L): CA 57.776 57.776 58.611 -0.835 RESID 34 (L): CB 41.697 41.697 41.851 -0.154 RESID 34 (L): H 8.859 8.859 8.773 0.086 RESID 35 (K): N 117.418 117.418 118.806 -1.388 RESID 35 (K): HA 3.526 3.526 3.219 0.307 RESID 35 (K): C 179.129 179.129 178.626 0.503 RESID 35 (K): CA 60.166 60.166 60.119 0.047 RESID 35 (K): CB 31.759 31.759 31.637 0.122 RESID 35 (K): H 7.901 7.901 8.124 -0.223 RESID 36 (E): N 120.491 120.491 119.520 0.971 RESID 36 (E): HA 3.719 3.719 4.081 -0.362 RESID 36 (E): C 176.354 176.354 179.390 -3.036 RESID 36 (E): CA 59.969 59.969 59.052 0.917 RESID 36 (E): CB 29.393 29.393 29.792 -0.399 RESID 36 (E): H 7.619 7.619 7.554 0.065 RESID 37 (L): N 120.058 120.058 122.178 -2.120 RESID 37 (L): HA 2.425 2.425 3.269 -0.844 RESID 37 (L): C 179.412 179.412 178.481 0.931 RESID 37 (L): CA 59.437 59.437 57.797 1.639 RESID 37 (L): CB 41.804 41.804 42.028 -0.224 RESID 37 (L): H 7.762 7.762 8.471 -0.709 RESID 38 (L): N 116.987 116.987 119.456 -2.469 RESID 38 (L): HA 3.665 3.665 4.129 -0.464 RESID 38 (L): C 178.279 178.279 179.923 -1.644 RESID 38 (L): CA 58.678 58.678 58.381 0.297 RESID 38 (L): CB 42.314 42.314 40.834 1.480 RESID 38 (L): H 8.532 8.532 8.721 -0.189 RESID 39 (T): N 108.650 108.650 111.054 -2.404 RESID 39 (T): HA 3.693 3.693 4.095 -0.402 RESID 39 (T): C 176.231 176.231 177.011 -0.780 RESID 39 (T): CA 65.997 65.997 66.378 -0.381 RESID 39 (T): CB 69.618 69.618 68.559 1.059 RESID 39 (T): H 7.883 7.883 8.716 -0.833 RESID 40 (R): N 115.482 115.482 119.685 -4.203 RESID 40 (R): HA 4.152 4.152 4.305 -0.153 RESID 40 (R): C 178.520 178.520 178.304 0.216 RESID 40 (R): CA 58.035 58.035 57.974 0.061 RESID 40 (R): CB 31.245 31.245 30.853 0.392 RESID 40 (R): H 8.015 8.015 7.704 0.311 RESID 41 (E): N 112.106 112.106 117.419 -5.313 RESID 41 (E): HA 4.834 4.834 4.326 0.508 RESID 41 (E): C 177.856 177.856 177.176 0.680 RESID 41 (E): CA 55.198 55.198 56.963 -1.765 RESID 41 (E): CB 30.321 30.321 30.673 -0.352 RESID 41 (E): H 8.463 8.463 8.506 -0.043 RESID 42 (L): N 119.287 119.287 121.469 -2.182 RESID 42 (L): HA 5.052 5.052 4.954 0.098 RESID 42 (L): C 174.457 174.457 174.513 -0.056 RESID 42 (L): CA 52.838 52.838 52.334 0.504 RESID 42 (L): CB 44.083 44.083 42.195 1.888 RESID 42 (L): H 7.688 7.688 7.626 0.062 RESID 43 (P): HA 4.204 4.204 4.388 -0.184 RESID 43 (P): C 179.969 179.969 178.412 1.557 RESID 43 (P): CA 65.689 65.689 65.753 -0.064 RESID 43 (P): CB 30.827 30.827 31.980 -1.153 RESID 44 (S): N 114.352 114.352 112.825 1.527 RESID 44 (S): HA 4.093 4.093 4.238 -0.145 RESID 44 (S): C 175.709 175.709 176.275 -0.566 RESID 44 (S): CA 60.793 60.793 60.960 -0.167 RESID 44 (S): CB 62.400 62.400 62.870 -0.470 RESID 44 (S): H 8.674 8.674 8.261 0.413 RESID 45 (F): N 121.558 121.558 121.971 -0.413 RESID 45 (F): HA 4.152 4.152 4.295 -0.143 RESID 45 (F): C 176.441 176.441 177.095 -0.654 RESID 45 (F): CA 60.334 60.334 60.958 -0.624 RESID 45 (F): CB 39.789 39.789 39.192 0.597 RESID 45 (F): H 7.952 7.952 8.322 -0.370 RESID 46 (L): N 117.590 117.590 115.340 2.250 RESID 46 (L): HA 3.836 3.836 4.287 -0.451 RESID 46 (L): C 178.236 178.236 179.297 -1.061 RESID 46 (L): CA 56.144 56.144 54.933 1.211 RESID 46 (L): CB 42.516 42.516 41.699 0.817 RESID 46 (L): H 7.906 7.906 7.899 0.007 RESID 47 (G): N 104.817 104.817 109.946 -5.129 RESID 47 (G): C 174.665 174.665 175.627 -0.962 RESID 47 (G): CA 45.985 45.985 46.789 -0.805 RESID 47 (G): H 7.646 7.646 7.829 -0.183 RESID 48 (K): N 120.422 120.422 118.987 1.435 RESID 48 (K): HA 4.152 4.152 4.183 -0.031 RESID 48 (K): C 177.029 177.029 176.506 0.523 RESID 48 (K): CA 56.480 56.480 56.343 0.137 RESID 48 (K): CB 32.252 32.252 32.993 -0.741 RESID 48 (K): H 8.400 8.400 7.312 1.088 RESID 49 (R): N 119.815 119.815 118.952 0.863 RESID 49 (R): HA 4.303 4.303 4.430 -0.127 RESID 49 (R): C 175.183 175.183 174.016 1.167 RESID 49 (R): CA 55.699 55.699 55.739 -0.040 RESID 49 (R): CB 29.507 29.507 30.756 -1.249 RESID 49 (R): H 7.801 7.801 7.756 0.045 RESID 50 (T): N 110.525 110.525 113.464 -2.939 RESID 50 (T): HA 4.091 4.091 4.294 -0.203 RESID 50 (T): C 174.108 174.108 173.736 0.372 RESID 50 (T): CA 61.579 61.579 61.131 0.448 RESID 50 (T): CB 69.136 69.136 69.009 0.127 RESID 50 (T): H 7.808 7.808 8.111 -0.303 RESID 51 (D): N 121.073 121.073 126.925 -5.852 RESID 51 (D): HA 4.560 4.560 4.862 -0.302 RESID 51 (D): C 175.715 175.715 175.963 -0.248 RESID 51 (D): CA 53.054 53.054 53.032 0.022 RESID 51 (D): CB 41.811 41.811 44.425 -2.614 RESID 51 (D): H 7.924 7.924 7.977 -0.053 RESID 52 (E): N 120.418 120.418 122.111 -1.693 RESID 52 (E): HA 4.042 4.042 4.358 -0.316 RESID 52 (E): C 178.726 178.726 178.601 0.125 RESID 52 (E): CA 59.560 59.560 60.067 -0.507 RESID 52 (E): CB 29.384 29.384 29.826 -0.442 RESID 52 (E): H 8.515 8.515 9.033 -0.518 RESID 53 (A): N 120.807 120.807 122.763 -1.956 RESID 53 (A): HA 4.036 4.036 4.173 -0.137 RESID 53 (A): C 180.416 180.416 179.596 0.820 RESID 53 (A): CA 55.141 55.141 54.923 0.218 RESID 53 (A): CB 17.944 17.944 18.032 -0.087 RESID 53 (A): H 8.242 8.242 8.432 -0.190 RESID 54 (A): N 121.069 121.069 121.968 -0.899 RESID 54 (A): HA 3.927 3.927 4.172 -0.245 RESID 54 (A): C 180.846 180.846 179.676 1.170 RESID 54 (A): CA 54.977 54.977 54.647 0.330 RESID 54 (A): CB 18.337 18.337 18.096 0.240 RESID 54 (A): H 7.874 7.874 8.109 -0.235 RESID 55 (F): N 118.066 118.066 118.943 -0.877 RESID 55 (F): HA 3.967 3.967 4.105 -0.138 RESID 55 (F): C 177.160 177.160 177.896 -0.736 RESID 55 (F): CA 62.029 62.029 62.335 -0.306 RESID 55 (F): CB 38.832 38.832 38.480 0.353 RESID 55 (F): H 8.013 8.013 8.781 -0.768 RESID 56 (Q): N 118.474 118.474 119.143 -0.669 RESID 56 (Q): HA 3.740 3.740 4.022 -0.282 RESID 56 (Q): C 178.531 178.531 178.260 0.271 RESID 56 (Q): CA 58.832 58.832 59.144 -0.312 RESID 56 (Q): CB 27.854 27.854 28.243 -0.389 RESID 56 (Q): H 8.265 8.265 8.598 -0.333 RESID 57 (K): N 119.207 119.207 120.391 -1.184 RESID 57 (K): HA 3.853 3.853 4.061 -0.208 RESID 57 (K): C 178.458 178.458 179.187 -0.729 RESID 57 (K): CA 59.077 59.077 59.309 -0.232 RESID 57 (K): CB 32.134 32.134 32.048 0.086 RESID 57 (K): H 7.622 7.622 8.096 -0.474 RESID 58 (L): N 119.398 119.398 121.155 -1.757 RESID 58 (L): HA 3.905 3.905 3.969 -0.064 RESID 58 (L): C 178.444 178.444 178.331 0.113 RESID 58 (L): CA 58.121 58.121 57.868 0.252 RESID 58 (L): CB 41.654 41.654 41.788 -0.134 RESID 58 (L): H 7.504 7.504 8.365 -0.861 RESID 59 (M): N 116.434 116.434 119.681 -3.247 RESID 59 (M): HA 3.614 3.614 3.856 -0.242 RESID 59 (M): C 177.513 177.513 177.980 -0.467 RESID 59 (M): CA 58.765 58.765 60.048 -1.283 RESID 59 (M): CB 31.060 31.060 32.446 -1.385 RESID 59 (M): H 8.049 8.049 8.765 -0.716 RESID 60 (S): N 111.447 111.447 113.843 -2.396 RESID 60 (S): HA 4.066 4.066 4.071 -0.005 RESID 60 (S): C 175.986 175.986 176.455 -0.469 RESID 60 (S): CA 61.416 61.416 61.303 0.113 RESID 60 (S): CB 62.945 62.945 62.965 -0.020 RESID 60 (S): H 7.839 7.839 8.343 -0.504 RESID 61 (N): N 117.559 117.559 119.450 -1.891 RESID 61 (N): HA 4.350 4.350 4.572 -0.222 RESID 61 (N): C 176.377 176.377 177.136 -0.759 RESID 61 (N): CA 55.003 55.003 55.254 -0.251 RESID 61 (N): CB 38.873 38.873 38.612 0.261 RESID 61 (N): H 7.615 7.615 7.803 -0.188 RESID 62 (L): N 117.926 117.926 116.979 0.947 RESID 62 (L): HA 4.028 4.028 4.215 -0.187 RESID 62 (L): C 178.394 178.394 178.097 0.297 RESID 62 (L): CA 56.997 56.997 56.522 0.476 RESID 62 (L): CB 43.402 43.402 42.199 1.203 RESID 62 (L): H 7.719 7.719 8.023 -0.304 RESID 63 (D): N 115.899 115.899 118.508 -2.609 RESID 63 (D): HA 4.568 4.568 4.518 0.050 RESID 63 (D): C 176.866 176.866 176.310 0.556 RESID 63 (D): CA 52.740 52.740 54.238 -1.498 RESID 63 (D): CB 39.486 39.486 40.037 -0.551 RESID 63 (D): H 7.707 7.707 8.299 -0.592 RESID 64 (S): N 121.158 121.158 121.220 -0.062 RESID 64 (S): HA 4.080 4.080 4.364 -0.284 RESID 64 (S): C 175.780 175.780 175.608 0.172 RESID 64 (S): CA 60.698 60.698 59.842 0.856 RESID 64 (S): CB 63.034 63.034 63.466 -0.432 RESID 64 (S): H 8.034 8.034 9.028 -0.994 RESID 65 (N): N 115.443 115.443 118.804 -3.361 RESID 65 (N): HA 4.664 4.664 4.652 0.012 RESID 65 (N): C 174.775 174.775 174.855 -0.080 RESID 65 (N): CA 51.999 51.999 53.517 -1.518 RESID 65 (N): CB 37.171 37.171 38.860 -1.689 RESID 65 (N): H 8.055 8.055 7.859 0.196 RESID 66 (R): N 114.242 114.242 116.621 -2.379 RESID 66 (R): HA 3.927 3.927 4.360 -0.433 RESID 66 (R): C 175.354 175.354 175.394 -0.040 RESID 66 (R): CA 57.159 57.159 57.029 0.130 RESID 66 (R): CB 26.853 26.853 27.121 -0.268 RESID 66 (R): H 7.560 7.560 7.553 0.007 RESID 67 (D): N 118.260 118.260 119.936 -1.676 RESID 67 (D): HA 4.602 4.602 4.668 -0.066 RESID 67 (D): C 177.143 177.143 176.254 0.889 RESID 67 (D): CA 53.019 53.019 53.616 -0.597 RESID 67 (D): CB 40.704 40.704 41.649 -0.945 RESID 67 (D): H 8.406 8.406 8.842 -0.436 RESID 68 (N): N 115.091 115.091 115.852 -0.761 RESID 68 (N): HA 3.979 3.979 4.440 -0.461 RESID 68 (N): C 173.046 173.046 173.053 -0.007 RESID 68 (N): CA 55.337 55.337 54.471 0.866 RESID 68 (N): CB 37.890 37.890 37.745 0.145 RESID 68 (N): H 10.021 10.021 9.036 0.985 RESID 69 (E): N 115.671 115.671 116.417 -0.746 RESID 69 (E): HA 4.698 4.698 4.889 -0.191 RESID 69 (E): C 175.335 175.335 175.237 0.098 RESID 69 (E): CA 54.871 54.871 55.094 -0.223 RESID 69 (E): CB 35.633 35.633 33.068 2.565 RESID 69 (E): H 7.724 7.724 7.650 0.074 RESID 70 (V): N 124.606 124.606 125.609 -1.003 RESID 70 (V): HA 5.135 5.135 4.184 0.951 RESID 70 (V): C 175.876 175.876 175.679 0.197 RESID 70 (V): CA 61.142 61.142 62.029 -0.887 RESID 70 (V): CB 33.557 33.557 32.135 1.422 RESID 70 (V): H 9.814 9.814 8.769 1.045 RESID 71 (D): N 127.612 127.612 128.244 -0.632 RESID 71 (D): HA 5.025 5.025 5.156 -0.131 RESID 71 (D): C 175.018 175.018 177.523 -2.505 RESID 71 (D): CA 52.561 52.561 53.639 -1.079 RESID 71 (D): CB 41.979 41.979 42.387 -0.408 RESID 71 (D): H 8.896 8.896 8.393 0.503 RESID 72 (F): N 117.738 117.738 120.354 -2.616 RESID 72 (F): C 177.390 177.390 177.585 -0.195 RESID 72 (F): CA 63.026 63.026 62.714 0.312 RESID 72 (F): CB 39.228 39.228 38.948 0.280 RESID 72 (F): H 8.993 8.993 9.101 -0.108 RESID 73 (Q): N 120.479 120.479 118.034 2.445 RESID 73 (Q): HA 3.804 3.804 3.954 -0.150 RESID 73 (Q): C 178.583 178.583 178.169 0.414 RESID 73 (Q): CA 60.060 60.060 59.278 0.782 RESID 73 (Q): CB 27.828 27.828 28.593 -0.765 RESID 73 (Q): H 8.246 8.246 9.027 -0.781 RESID 74 (E): N 120.179 120.179 119.040 1.139 RESID 74 (E): HA 3.844 3.844 4.064 -0.220 RESID 74 (E): C 180.584 180.584 179.306 1.278 RESID 74 (E): CA 59.013 59.013 59.170 -0.157 RESID 74 (E): CB 30.406 30.406 29.330 1.076 RESID 74 (E): H 8.782 8.782 8.992 -0.210 RESID 75 (Y): N 122.109 122.109 121.458 0.651 RESID 75 (Y): HA 4.012 4.012 4.420 -0.408 RESID 75 (Y): C 175.383 175.383 177.414 -2.031 RESID 75 (Y): CA 60.223 60.223 61.340 -1.117 RESID 75 (Y): CB 38.790 38.790 38.655 0.135 RESID 75 (Y): H 8.619 8.619 8.627 -0.008 RESID 76 (S): N 117.790 117.790 116.742 1.048 RESID 76 (S): HA 3.326 3.326 4.059 -0.733 RESID 76 (S): C 176.930 176.930 176.576 0.354 RESID 76 (S): CA 62.377 62.377 62.549 -0.172 RESID 76 (S): CB 62.573 62.573 62.601 -0.028 RESID 76 (S): H 8.654 8.654 8.273 0.381 RESID 77 (V): N 123.033 123.033 122.536 0.497 RESID 77 (V): HA 3.579 3.579 3.828 -0.249 RESID 77 (V): C 178.969 178.969 177.739 1.230 RESID 77 (V): CA 66.096 66.096 65.776 0.320 RESID 77 (V): CB 31.977 31.977 31.728 0.249 RESID 77 (V): H 7.844 7.844 8.264 -0.420 RESID 78 (F): N 121.473 121.473 121.793 -0.320 RESID 78 (F): HA 4.348 4.348 4.075 0.273 RESID 78 (F): C 177.726 177.726 176.495 1.231 RESID 78 (F): CA 59.329 59.329 60.679 -1.350 RESID 78 (F): CB 38.544 38.544 38.594 -0.050 RESID 78 (F): H 7.439 7.439 7.557 -0.118 RESID 79 (L): N 118.574 118.574 117.680 0.894 RESID 79 (L): HA 3.230 3.230 3.149 0.081 RESID 79 (L): C 178.837 178.837 178.643 0.194 RESID 79 (L): CA 57.730 57.730 57.750 -0.020 RESID 79 (L): CB 40.452 40.452 40.733 -0.280 RESID 79 (L): H 8.298 8.298 7.942 0.356 RESID 80 (S): N 112.827 112.827 114.211 -1.384 RESID 80 (S): HA 3.978 3.978 3.982 -0.004 RESID 80 (S): C 175.796 175.796 176.654 -0.858 RESID 80 (S): CA 62.278 62.278 61.622 0.656 RESID 80 (S): CB 63.148 63.148 62.575 0.573 RESID 80 (S): H 7.728 7.728 7.915 -0.187 RESID 81 (S): N 117.584 117.584 119.042 -1.458 RESID 81 (S): HA 4.151 4.151 4.110 0.041 RESID 81 (S): C 176.761 176.761 176.521 0.240 RESID 81 (S): CA 61.673 61.673 61.559 0.114 RESID 81 (S): CB 62.441 62.441 62.988 -0.547 RESID 81 (S): H 7.703 7.703 7.776 -0.073 RESID 82 (I): N 122.194 122.194 121.207 0.987 RESID 82 (I): HA 3.648 3.648 3.591 0.057 RESID 82 (I): C 178.743 178.743 177.425 1.318 RESID 82 (I): CA 64.149 64.149 65.228 -1.079 RESID 82 (I): CB 36.725 36.725 37.355 -0.630 RESID 82 (I): H 7.490 7.490 8.114 -0.624 RESID 83 (A): N 123.288 123.288 121.854 1.434 RESID 83 (A): HA 3.814 3.814 3.942 -0.128 RESID 83 (A): C 179.019 179.019 179.882 -0.863 RESID 83 (A): CA 55.527 55.527 55.021 0.506 RESID 83 (A): CB 17.649 17.649 18.171 -0.522 RESID 83 (A): H 8.190 8.190 7.587 0.603 RESID 84 (M): N 114.549 114.549 118.802 -4.253 RESID 84 (M): HA 4.660 4.660 4.002 0.658 RESID 84 (M): C 174.776 174.776 178.592 -3.816 RESID 84 (M): CA 58.603 58.603 59.497 -0.894 RESID 84 (M): CB 37.147 37.147 32.721 4.426 RESID 84 (M): H 8.060 8.060 8.401 -0.341 RESID 85 (M): N 114.638 114.638 118.778 -4.140 RESID 85 (M): HA 4.079 4.079 4.272 -0.193 RESID 85 (M): C 178.153 178.153 179.371 -1.218 RESID 85 (M): CA 58.444 58.444 57.009 1.435 RESID 85 (M): CB 32.523 32.523 31.065 1.458 RESID 85 (M): H 8.097 8.097 8.580 -0.483 RESID 86 (S): N 114.719 114.719 115.186 -0.467 RESID 86 (S): HA 4.184 4.184 4.218 -0.034 RESID 86 (S): C 176.656 176.656 176.755 -0.099 RESID 86 (S): CA 60.867 60.867 61.338 -0.471 RESID 86 (S): CB 63.250 63.250 63.038 0.212 RESID 86 (S): H 8.119 8.119 8.662 -0.543 RESID 87 (N): N 119.754 119.754 120.132 -0.378 RESID 87 (N): HA 4.578 4.578 4.514 0.064 RESID 87 (N): C 176.062 176.062 177.511 -1.449 RESID 87 (N): CA 56.176 56.176 56.437 -0.261 RESID 87 (N): CB 38.748 38.748 38.764 -0.016 RESID 87 (N): H 8.328 8.328 7.893 0.435 RESID 88 (E): N 117.928 117.928 119.140 -1.212 RESID 88 (E): HA 3.739 3.739 4.282 -0.543 RESID 88 (E): C 177.870 177.870 179.219 -1.349 RESID 88 (E): CA 58.932 58.932 58.722 0.210 RESID 88 (E): CB 29.281 29.281 29.387 -0.107 RESID 88 (E): H 7.747 7.747 8.752 -1.005 RESID 89 (F): N 116.133 116.133 119.408 -3.275 RESID 89 (F): HA 4.169 4.169 4.462 -0.293 RESID 89 (F): C 176.404 176.404 176.221 0.183 RESID 89 (F): CA 59.056 59.056 58.587 0.469 RESID 89 (F): CB 38.842 38.842 39.589 -0.747 RESID 89 (F): H 7.465 7.465 7.943 -0.478 RESID 90 (F): N 119.130 119.130 121.492 -2.362 RESID 90 (F): HA 4.055 4.055 4.175 -0.120 RESID 90 (F): C 176.420 176.420 176.596 -0.176 RESID 90 (F): CA 59.770 59.770 60.946 -1.176 RESID 90 (F): CB 39.313 39.313 39.568 -0.255 RESID 90 (F): H 7.537 7.537 7.979 -0.442 RESID 91 (E): N 118.971 118.971 116.857 2.114 RESID 91 (E): HA 3.740 3.740 4.156 -0.416 RESID 91 (E): C 176.491 176.491 177.615 -1.124 RESID 91 (E): CA 57.231 57.231 56.842 0.389 RESID 91 (E): CB 30.048 30.048 30.579 -0.531 RESID 91 (E): H 7.938 7.938 8.103 -0.165 RESID 92 (G): N 105.912 105.912 108.537 -2.625 RESID 92 (G): C 173.288 173.288 173.690 -0.402 RESID 92 (G): CA 45.064 45.064 45.008 0.056 RESID 92 (G): H 7.201 7.201 7.827 -0.626 RESID 93 (F): N 118.877 118.877 121.063 -2.186 RESID 93 (F): C 174.128 174.128 173.240 0.888 RESID 93 (F): CA 56.209 56.209 54.420 1.789 RESID 93 (F): CB 38.770 38.770 42.296 -3.526 RESID 93 (F): H 7.844 7.844 7.640 0.204 RESID 94 (P): HA 4.206 4.206 4.358 -0.152 RESID 94 (P): C 176.669 176.669 175.306 1.363 RESID 94 (P): CA 63.701 63.701 63.225 0.476 RESID 94 (P): CB 31.836 31.836 30.840 0.996 RESID 95 (D): N 118.031 118.031 122.602 -4.571 RESID 95 (D): HA 4.407 4.407 4.791 -0.384 RESID 95 (D): C 176.139 176.139 176.873 -0.734 RESID 95 (D): CA 54.481 54.481 53.773 0.709 RESID 95 (D): CB 41.021 41.021 41.968 -0.947 RESID 95 (D): H 8.144 8.144 9.409 -1.265 RESID 96 (K): N 119.472 119.472 118.828 0.644 RESID 96 (K): HA 4.137 4.137 4.318 -0.181 RESID 96 (K): C 176.212 176.212 176.655 -0.443 RESID 96 (K): CA 56.179 56.179 57.070 -0.891 RESID 96 (K): CB 32.783 32.783 32.993 -0.210 RESID 96 (K): H 7.980 7.980 7.508 0.472 RESID 97 (Q): N 120.185 120.185 117.938 2.247 RESID 97 (Q): HA 4.421 4.421 4.606 -0.185 RESID 97 (Q): C 173.700 173.700 174.667 -0.967 RESID 97 (Q): CA 53.803 53.803 53.569 0.235 RESID 97 (Q): CB 28.732 28.732 28.466 0.266 RESID 97 (Q): H 8.007 8.007 7.668 0.339 RESID 98 (P): HA 4.243 4.243 4.400 -0.157 RESID 98 (P): C 176.605 176.605 176.613 -0.008 RESID 98 (P): CA 63.014 63.014 63.428 -0.414 RESID 98 (P): CB 31.937 31.937 31.913 0.024 RESID 99 (R): N 120.677 120.677 116.509 4.168 RESID 99 (R): HA 4.145 4.145 4.013 0.132 RESID 99 (R): C 176.053 176.053 175.962 0.091 RESID 99 (R): CA 55.972 55.972 57.250 -1.278 RESID 99 (R): CB 30.894 30.894 28.905 1.989 RESID 99 (R): H 8.254 8.254 8.345 -0.091 RESID 100 (K): N 122.775 122.775 117.819 4.956 RESID 100 (K): HA 4.144 4.144 4.316 -0.172 RESID 100 (K): C 175.376 175.376 175.249 0.127 RESID 100 (K): CA 56.396 56.396 56.567 -0.171 RESID 100 (K): CB 33.289 33.289 33.545 -0.256 RESID 100 (K): H 8.230 8.230 7.970 0.260 N HA C CA CB H RESID 3 (S): 1.003 ----- -1.233 -1.482 1.231 2.095 RESID 4 (P): ----- ----- 1.862 0.076 0.290 ----- RESID 5 (L): 0.040 0.033 -0.446 -0.595 0.831 0.828 RESID 6 (E): 0.314 -0.291 0.840 0.817 0.703 0.316 RESID 7 (K): 0.148 -0.175 -0.049 1.324 0.339 0.582 RESID 8 (A): 0.192 -0.237 0.084 0.713 0.214 0.199 RESID 9 (L): -0.397 0.059 0.127 0.589 0.623 0.146 RESID 10 (D): -1.545 -0.058 0.855 0.201 -0.178 -0.028 RESID 11 (V): 1.006 -0.137 1.795 0.635 0.785 0.371 RESID 12 (M): 2.438 -0.431 0.660 3.616 0.942 0.474 RESID 13 (V): -1.172 0.122 -0.445 -1.070 1.837 0.324 RESID 14 (S): -0.814 -0.263 1.737 0.863 -0.681 1.273 RESID 15 (T): -1.544 0.246 -1.404 1.072 -0.411 0.252 RESID 16 (F): -4.118 -0.419 0.044 0.498 0.527 -1.507 RESID 17 (H): -2.619 0.714 0.492 0.781 1.325 -0.905 RESID 18 (K): 1.466 -0.264 -0.853 -0.072 -0.098 0.611 RESID 19 (Y): -3.783 -0.177 -1.331 -0.292 1.490 -0.881 RESID 20 (S): -0.983 -1.031 1.101 1.889 -1.963 0.502 RESID 21 (G): 0.419 ----- -0.801 0.781 ----- 0.095 RESID 22 (K): 2.050 -0.565 0.820 3.105 -0.740 -1.088 RESID 23 (E): -4.102 0.039 0.336 -0.740 2.738 0.749 RESID 24 (G): -3.132 ----- -0.874 0.228 ----- 0.229 RESID 25 (D): 3.159 -0.647 3.060 2.160 -0.700 0.359 RESID 26 (K): 14.353 -0.322 0.874 1.752 -3.230 0.600 RESID 27 (F): 0.358 -0.373 -0.567 -1.948 -1.841 0.422 RESID 28 (K): -5.463 -0.438 -0.234 0.331 1.387 -0.581 RESID 29 (L): 1.617 0.045 -0.609 -0.492 0.948 0.479 RESID 30 (N): 0.554 -0.481 -1.633 -1.005 -2.208 1.453 RESID 31 (K): -4.760 -0.006 -0.733 0.373 0.139 -0.643 RESID 32 (S): -1.722 -0.093 1.060 -0.457 -0.087 -0.649 RESID 33 (E): 0.245 -0.146 -0.354 0.180 1.447 0.985 RESID 34 (L): -4.689 -0.050 -0.523 -0.835 -0.154 0.086 RESID 35 (K): -1.388 0.307 0.503 0.047 0.122 -0.223 RESID 36 (E): 0.971 -0.362 -3.036 0.917 -0.399 0.065 RESID 37 (L): -2.120 -0.844 0.931 1.639 -0.224 -0.709 RESID 38 (L): -2.469 -0.464 -1.644 0.297 1.480 -0.189 RESID 39 (T): -2.404 -0.402 -0.780 -0.381 1.059 -0.833 RESID 40 (R): -4.203 -0.153 0.216 0.061 0.392 0.311 RESID 41 (E): -5.313 0.508 0.680 -1.765 -0.352 -0.043 RESID 42 (L): -2.182 0.098 -0.056 0.504 1.888 0.062 RESID 43 (P): ----- -0.184 1.557 -0.064 -1.153 ----- RESID 44 (S): 1.527 -0.145 -0.566 -0.167 -0.470 0.413 RESID 45 (F): -0.413 -0.143 -0.654 -0.624 0.597 -0.370 RESID 46 (L): 2.250 -0.451 -1.061 1.211 0.817 0.007 RESID 47 (G): -5.129 ----- -0.962 -0.805 ----- -0.183 RESID 48 (K): 1.435 -0.031 0.523 0.137 -0.741 1.088 RESID 49 (R): 0.863 -0.127 1.167 -0.040 -1.249 0.045 RESID 50 (T): -2.939 -0.203 0.372 0.448 0.127 -0.303 RESID 51 (D): -5.852 -0.302 -0.248 0.022 -2.614 -0.053 RESID 52 (E): -1.693 -0.316 0.125 -0.507 -0.442 -0.518 RESID 53 (A): -1.956 -0.137 0.820 0.218 -0.087 -0.190 RESID 54 (A): -0.899 -0.245 1.170 0.330 0.240 -0.235 RESID 55 (F): -0.877 -0.138 -0.736 -0.306 0.353 -0.768 RESID 56 (Q): -0.669 -0.282 0.271 -0.312 -0.389 -0.333 RESID 57 (K): -1.184 -0.208 -0.729 -0.232 0.086 -0.474 RESID 58 (L): -1.757 -0.064 0.113 0.252 -0.134 -0.861 RESID 59 (M): -3.247 -0.242 -0.467 -1.283 -1.385 -0.716 RESID 60 (S): -2.396 -0.005 -0.469 0.113 -0.020 -0.504 RESID 61 (N): -1.891 -0.222 -0.759 -0.251 0.261 -0.188 RESID 62 (L): 0.947 -0.187 0.297 0.476 1.203 -0.304 RESID 63 (D): -2.609 0.050 0.556 -1.498 -0.551 -0.592 RESID 64 (S): -0.062 -0.284 0.172 0.856 -0.432 -0.994 RESID 65 (N): -3.361 0.012 -0.080 -1.518 -1.689 0.196 RESID 66 (R): -2.379 -0.433 -0.040 0.130 -0.268 0.007 RESID 67 (D): -1.676 -0.066 0.889 -0.597 -0.945 -0.436 RESID 68 (N): -0.761 -0.461 -0.007 0.866 0.145 0.985 RESID 69 (E): -0.746 -0.191 0.098 -0.223 2.565 0.074 RESID 70 (V): -1.003 0.951 0.197 -0.887 1.422 1.045 RESID 71 (D): -0.632 -0.131 -2.505 -1.079 -0.408 0.503 RESID 72 (F): -2.616 ----- -0.195 0.312 0.280 -0.108 RESID 73 (Q): 2.445 -0.150 0.414 0.782 -0.765 -0.781 RESID 74 (E): 1.139 -0.220 1.278 -0.157 1.076 -0.210 RESID 75 (Y): 0.651 -0.408 -2.031 -1.117 0.135 -0.008 RESID 76 (S): 1.048 -0.733 0.354 -0.172 -0.028 0.381 RESID 77 (V): 0.497 -0.249 1.230 0.320 0.249 -0.420 RESID 78 (F): -0.320 0.273 1.231 -1.350 -0.050 -0.118 RESID 79 (L): 0.894 0.081 0.194 -0.020 -0.280 0.356 RESID 80 (S): -1.384 -0.004 -0.858 0.656 0.573 -0.187 RESID 81 (S): -1.458 0.041 0.240 0.114 -0.547 -0.073 RESID 82 (I): 0.987 0.057 1.318 -1.079 -0.630 -0.624 RESID 83 (A): 1.434 -0.128 -0.863 0.506 -0.522 0.603 RESID 84 (M): -4.253 0.658 -3.816 -0.894 4.426 -0.341 RESID 85 (M): -4.140 -0.193 -1.218 1.435 1.458 -0.483 RESID 86 (S): -0.467 -0.034 -0.099 -0.471 0.212 -0.543 RESID 87 (N): -0.378 0.064 -1.449 -0.261 -0.016 0.435 RESID 88 (E): -1.212 -0.543 -1.349 0.210 -0.107 -1.005 RESID 89 (F): -3.275 -0.293 0.183 0.469 -0.747 -0.478 RESID 90 (F): -2.362 -0.120 -0.176 -1.176 -0.255 -0.442 RESID 91 (E): 2.114 -0.416 -1.124 0.389 -0.531 -0.165 RESID 92 (G): -2.625 ----- -0.402 0.056 ----- -0.626 RESID 93 (F): -2.186 ----- 0.888 1.789 -3.526 0.204 RESID 94 (P): ----- -0.152 1.363 0.476 0.996 ----- RESID 95 (D): -4.571 -0.384 -0.734 0.709 -0.947 -1.265 RESID 96 (K): 0.644 -0.181 -0.443 -0.891 -0.210 0.472 RESID 97 (Q): 2.247 -0.185 -0.967 0.235 0.266 0.339 RESID 98 (P): ----- -0.157 -0.008 -0.414 0.024 ----- RESID 99 (R): 4.168 0.132 0.091 -1.278 1.989 -0.091 RESID 100 (K): 4.956 -0.172 0.127 -0.171 -0.256 0.260 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 94 Average Difference: 0.806 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 99 Average Difference: 0.151 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 99 Average Difference: 0.107 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 99 Average Difference: -0.083 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 95 Average Difference: -0.094 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 94 Average Difference: 0.032 +/- 0.618 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.583 -0.374 RESID 2 (A): C 173.983 173.983 177.476 -3.493 RESID 2 (A): CA 51.602 51.602 51.428 0.173 RESID 2 (A): CB 19.876 19.876 17.827 2.049 RESID 3 (S): N 121.630 121.630 120.723 0.907 RESID 3 (S): C 172.689 172.689 174.393 -1.704 RESID 3 (S): CA 56.943 56.943 58.551 -1.609 RESID 3 (S): CB 63.102 63.102 61.632 1.470 RESID 3 (S): H 9.907 9.907 7.980 1.927 RESID 4 (P): C 179.695 179.695 178.054 1.641 RESID 4 (P): CA 65.734 65.734 65.784 -0.050 RESID 4 (P): CB 31.780 31.780 31.513 0.267 RESID 5 (L): N 118.522 118.522 118.287 0.235 RESID 5 (L): HA 4.031 4.031 3.996 0.035 RESID 5 (L): C 177.968 177.968 178.318 -0.350 RESID 5 (L): CA 57.648 57.648 57.969 -0.321 RESID 5 (L): CB 42.635 42.635 41.825 0.810 RESID 5 (L): H 8.277 8.277 7.467 0.810 RESID 6 (E): N 118.997 118.997 119.337 -0.340 RESID 6 (E): HA 3.696 3.696 3.896 -0.200 RESID 6 (E): C 180.177 180.177 178.830 1.347 RESID 6 (E): CA 60.339 60.339 59.906 0.433 RESID 6 (E): CB 29.834 29.834 29.379 0.455 RESID 6 (E): H 8.130 8.130 8.070 0.060 RESID 7 (K): N 117.838 117.838 117.625 0.213 RESID 7 (K): HA 3.996 3.996 4.116 -0.120 RESID 7 (K): C 178.764 178.764 178.842 -0.078 RESID 7 (K): CA 59.356 59.356 58.225 1.131 RESID 7 (K): CB 32.159 32.159 31.695 0.464 RESID 7 (K): H 8.341 8.341 7.867 0.474 RESID 8 (A): N 122.327 122.327 122.178 0.149 RESID 8 (A): HA 3.979 3.979 4.208 -0.229 RESID 8 (A): C 179.482 179.482 179.444 0.038 RESID 8 (A): CA 55.168 55.168 54.556 0.612 RESID 8 (A): CB 18.294 18.294 18.150 0.144 RESID 8 (A): H 8.082 8.082 7.897 0.185 RESID 9 (L): N 118.212 118.212 118.931 -0.719 RESID 9 (L): HA 3.947 3.947 3.836 0.111 RESID 9 (L): C 178.844 178.844 178.864 -0.020 RESID 9 (L): CA 58.209 58.209 57.751 0.458 RESID 9 (L): CB 41.616 41.616 41.160 0.456 RESID 9 (L): H 8.042 8.042 7.927 0.115 RESID 10 (D): N 117.997 117.997 119.029 -1.032 RESID 10 (D): HA 4.387 4.387 4.460 -0.073 RESID 10 (D): C 179.582 179.582 178.745 0.837 RESID 10 (D): CA 57.770 57.770 57.316 0.454 RESID 10 (D): CB 40.994 40.994 41.023 -0.029 RESID 10 (D): H 7.587 7.587 7.689 -0.102 RESID 11 (V): N 120.702 120.702 120.105 0.597 RESID 11 (V): HA 3.737 3.737 3.760 -0.023 RESID 11 (V): C 180.061 180.061 177.765 2.296 RESID 11 (V): CA 66.144 66.144 65.386 0.758 RESID 11 (V): CB 31.626 31.626 31.777 -0.151 RESID 11 (V): H 8.099 8.099 7.728 0.371 RESID 12 (M): N 123.185 123.185 120.627 2.558 RESID 12 (M): HA 3.921 3.921 4.368 -0.447 RESID 12 (M): C 178.871 178.871 178.178 0.693 RESID 12 (M): CA 60.784 60.784 57.277 3.507 RESID 12 (M): CB 32.579 32.579 32.182 0.397 RESID 12 (M): H 8.454 8.454 8.042 0.412 RESID 13 (V): N 118.900 118.900 119.608 -0.708 RESID 13 (V): HA 3.925 3.925 3.816 0.109 RESID 13 (V): C 177.712 177.712 178.004 -0.292 RESID 13 (V): CA 66.680 66.680 67.168 -0.488 RESID 13 (V): CB 33.247 33.247 31.412 1.835 RESID 13 (V): H 8.117 8.117 7.722 0.395 RESID 14 (S): N 114.675 114.675 114.756 -0.081 RESID 14 (S): HA 3.966 3.966 4.322 -0.356 RESID 14 (S): C 178.306 178.306 176.577 1.729 RESID 14 (S): CA 61.937 61.937 60.964 0.973 RESID 14 (S): CB 62.474 62.474 63.103 -0.629 RESID 14 (S): H 8.935 8.935 7.865 1.070 RESID 15 (T): N 117.582 117.582 119.082 -1.500 RESID 15 (T): HA 4.190 4.190 3.930 0.260 RESID 15 (T): C 174.459 174.459 175.936 -1.477 RESID 15 (T): CA 67.683 67.683 67.265 0.418 RESID 15 (T): CB 68.187 68.187 68.693 -0.506 RESID 15 (T): H 8.543 8.543 8.318 0.225 RESID 16 (F): N 118.606 118.606 122.333 -3.727 RESID 16 (F): HA 3.369 3.369 3.619 -0.250 RESID 16 (F): C 176.480 176.480 176.273 0.207 RESID 16 (F): CA 62.481 62.481 61.762 0.719 RESID 16 (F): CB 39.236 39.236 38.474 0.762 RESID 16 (F): H 6.809 6.809 7.710 -0.901 RESID 17 (H): N 114.536 114.536 115.898 -1.362 RESID 17 (H): HA 4.726 4.726 3.822 0.904 RESID 17 (H): C 177.124 177.124 177.506 -0.382 RESID 17 (H): CA 57.727 57.727 57.593 0.134 RESID 17 (H): CB 30.148 30.148 28.975 1.173 RESID 17 (H): H 6.955 6.955 7.870 -0.915 RESID 18 (K): N 120.739 120.739 120.360 0.379 RESID 18 (K): HA 3.718 3.718 3.961 -0.243 RESID 18 (K): C 177.006 177.006 177.699 -0.693 RESID 18 (K): CA 58.868 58.868 59.110 -0.242 RESID 18 (K): CB 32.114 32.114 32.138 -0.024 RESID 18 (K): H 7.820 7.820 7.385 0.435 RESID 19 (Y): N 112.545 112.545 117.331 -4.786 RESID 19 (Y): HA 4.139 4.139 4.271 -0.132 RESID 19 (Y): C 176.218 176.218 177.847 -1.629 RESID 19 (Y): CA 59.898 59.898 60.768 -0.870 RESID 19 (Y): CB 40.457 40.457 38.701 1.756 RESID 19 (Y): H 6.730 6.730 7.631 -0.901 RESID 20 (S): N 113.404 113.404 116.379 -2.975 RESID 20 (S): HA 3.385 3.385 3.931 -0.546 RESID 20 (S): C 176.961 176.961 175.979 0.982 RESID 20 (S): CA 61.866 61.866 61.130 0.736 RESID 20 (S): CB 60.904 60.904 62.389 -1.485 RESID 20 (S): H 8.493 8.493 8.228 0.265 RESID 21 (G): N 109.001 109.001 105.716 3.285 RESID 21 (G): C 173.502 173.502 174.155 -0.653 RESID 21 (G): CA 45.539 45.539 44.680 0.859 RESID 21 (G): H 7.512 7.512 7.564 -0.052 RESID 22 (K): N 120.754 120.754 117.904 2.850 RESID 22 (K): HA 3.795 3.795 4.216 -0.421 RESID 22 (K): C 177.354 177.354 176.349 1.005 RESID 22 (K): CA 60.007 60.007 57.101 2.906 RESID 22 (K): CB 32.983 32.983 33.033 -0.050 RESID 22 (K): H 6.958 6.958 7.134 -0.176 RESID 23 (E): N 115.305 115.305 116.715 -1.410 RESID 23 (E): HA 4.458 4.458 4.416 0.042 RESID 23 (E): C 176.733 176.733 175.697 1.036 RESID 23 (E): CA 54.435 54.435 55.381 -0.946 RESID 23 (E): CB 34.354 34.354 31.672 2.682 RESID 23 (E): H 9.425 9.425 7.570 1.855 RESID 24 (G): N 112.542 112.542 113.123 -0.581 RESID 24 (G): C 173.486 173.486 173.837 -0.351 RESID 24 (G): CA 46.342 46.342 45.228 1.114 RESID 24 (G): H 8.879 8.879 8.353 0.526 RESID 25 (D): N 125.117 125.117 123.178 1.939 RESID 25 (D): HA 4.283 4.283 4.729 -0.446 RESID 25 (D): C 179.177 179.177 176.128 3.049 RESID 25 (D): CA 55.114 55.114 52.981 2.133 RESID 25 (D): CB 41.736 41.736 42.167 -0.431 RESID 25 (D): H 8.423 8.423 8.256 0.167 RESID 26 (K): N 131.175 131.175 119.642 11.533 RESID 26 (K): HA 4.196 4.196 4.239 -0.043 RESID 26 (K): C 176.638 176.638 175.422 1.216 RESID 26 (K): CA 57.968 57.968 55.629 2.339 RESID 26 (K): CB 31.223 31.223 32.340 -1.117 RESID 26 (K): H 9.247 9.247 8.466 0.781 RESID 27 (F): N 118.593 118.593 117.701 0.892 RESID 27 (F): HA 4.699 4.699 4.774 -0.075 RESID 27 (F): C 173.452 173.452 173.726 -0.274 RESID 27 (F): CA 56.032 56.032 57.401 -1.369 RESID 27 (F): CB 39.091 39.091 41.087 -1.996 RESID 27 (F): H 9.335 9.335 8.566 0.769 RESID 28 (K): N 113.854 113.854 118.890 -5.036 RESID 28 (K): HA 5.004 5.004 5.317 -0.313 RESID 28 (K): C 174.468 174.468 175.070 -0.602 RESID 28 (K): CA 55.287 55.287 54.937 0.350 RESID 28 (K): CB 39.018 39.018 37.441 1.577 RESID 28 (K): H 6.985 6.985 7.468 -0.483 RESID 29 (L): N 124.858 124.858 124.560 0.298 RESID 29 (L): HA 5.013 5.013 4.524 0.489 RESID 29 (L): C 175.791 175.791 175.867 -0.076 RESID 29 (L): CA 52.599 52.599 53.636 -1.037 RESID 29 (L): CB 43.557 43.557 42.117 1.440 RESID 29 (L): H 9.454 9.454 9.063 0.391 RESID 30 (N): N 122.896 122.896 122.109 0.787 RESID 30 (N): HA 4.578 4.578 5.147 -0.569 RESID 30 (N): C 174.969 174.969 176.471 -1.502 RESID 30 (N): CA 51.098 51.098 52.169 -1.071 RESID 30 (N): CB 37.358 37.358 39.524 -2.166 RESID 30 (N): H 9.560 9.560 8.411 1.149 RESID 31 (K): N 115.136 115.136 121.175 -6.039 RESID 31 (K): HA 3.870 3.870 3.846 0.024 RESID 31 (K): C 177.992 177.992 178.399 -0.407 RESID 31 (K): CA 61.035 61.035 60.883 0.152 RESID 31 (K): CB 32.205 32.205 32.239 -0.034 RESID 31 (K): H 8.204 8.204 8.619 -0.415 RESID 32 (S): N 113.755 113.755 114.873 -1.118 RESID 32 (S): HA 3.939 3.939 4.066 -0.127 RESID 32 (S): C 177.484 177.484 176.714 0.770 RESID 32 (S): CA 61.374 61.374 61.433 -0.059 RESID 32 (S): CB 62.733 62.733 62.800 -0.067 RESID 32 (S): H 7.575 7.575 8.290 -0.715 RESID 33 (E): N 122.657 122.657 121.525 1.132 RESID 33 (E): HA 3.913 3.913 4.227 -0.314 RESID 33 (E): C 178.560 178.560 178.946 -0.386 RESID 33 (E): CA 58.842 58.842 57.520 1.322 RESID 33 (E): CB 31.199 31.199 29.174 2.025 RESID 33 (E): H 8.608 8.608 7.685 0.923 RESID 34 (L): N 117.375 117.375 123.106 -5.731 RESID 34 (L): HA 3.805 3.805 3.918 -0.113 RESID 34 (L): C 177.693 177.693 178.169 -0.476 RESID 34 (L): CA 57.776 57.776 58.661 -0.885 RESID 34 (L): CB 41.697 41.697 41.771 -0.074 RESID 34 (L): H 8.859 8.859 8.905 -0.046 RESID 35 (K): N 117.418 117.418 118.727 -1.309 RESID 35 (K): HA 3.526 3.526 3.398 0.128 RESID 35 (K): C 179.129 179.129 178.864 0.265 RESID 35 (K): CA 60.166 60.166 60.265 -0.099 RESID 35 (K): CB 31.759 31.759 31.671 0.088 RESID 35 (K): H 7.901 7.901 8.269 -0.368 RESID 36 (E): N 120.491 120.491 119.640 0.851 RESID 36 (E): HA 3.719 3.719 4.126 -0.407 RESID 36 (E): C 176.354 176.354 179.396 -3.042 RESID 36 (E): CA 59.969 59.969 59.172 0.797 RESID 36 (E): CB 29.393 29.393 29.808 -0.415 RESID 36 (E): H 7.619 7.619 7.629 -0.010 RESID 37 (L): N 120.058 120.058 121.757 -1.699 RESID 37 (L): HA 2.425 2.425 3.195 -0.770 RESID 37 (L): C 179.412 179.412 178.567 0.845 RESID 37 (L): CA 59.437 59.437 57.925 1.512 RESID 37 (L): CB 41.804 41.804 41.940 -0.136 RESID 37 (L): H 7.762 7.762 8.626 -0.864 RESID 38 (L): N 116.987 116.987 119.086 -2.099 RESID 38 (L): HA 3.665 3.665 4.164 -0.499 RESID 38 (L): C 178.279 178.279 179.331 -1.052 RESID 38 (L): CA 58.678 58.678 58.182 0.496 RESID 38 (L): CB 42.314 42.314 41.359 0.955 RESID 38 (L): H 8.532 8.532 8.687 -0.155 RESID 39 (T): N 108.650 108.650 109.805 -1.155 RESID 39 (T): HA 3.693 3.693 4.134 -0.441 RESID 39 (T): C 176.231 176.231 176.824 -0.593 RESID 39 (T): CA 65.997 65.997 65.511 0.486 RESID 39 (T): CB 69.618 69.618 69.229 0.389 RESID 39 (T): H 7.883 7.883 8.490 -0.607 RESID 40 (R): N 115.482 115.482 119.824 -4.342 RESID 40 (R): HA 4.152 4.152 4.309 -0.157 RESID 40 (R): C 178.520 178.520 178.209 0.311 RESID 40 (R): CA 58.035 58.035 58.226 -0.191 RESID 40 (R): CB 31.245 31.245 30.890 0.355 RESID 40 (R): H 8.015 8.015 8.150 -0.135 RESID 41 (E): N 112.106 112.106 116.748 -4.642 RESID 41 (E): HA 4.834 4.834 4.396 0.438 RESID 41 (E): C 177.856 177.856 176.185 1.671 RESID 41 (E): CA 55.198 55.198 56.458 -1.260 RESID 41 (E): CB 30.321 30.321 30.407 -0.086 RESID 41 (E): H 8.463 8.463 8.487 -0.024 RESID 42 (L): N 119.287 119.287 120.368 -1.081 RESID 42 (L): HA 5.052 5.052 4.951 0.101 RESID 42 (L): C 174.457 174.457 174.891 -0.434 RESID 42 (L): CA 52.838 52.838 52.727 0.111 RESID 42 (L): CB 44.083 44.083 42.295 1.788 RESID 42 (L): H 7.688 7.688 7.408 0.280 RESID 43 (P): HA 4.204 4.204 4.426 -0.222 RESID 43 (P): C 179.969 179.969 178.821 1.148 RESID 43 (P): CA 65.689 65.689 65.666 0.023 RESID 43 (P): CB 30.827 30.827 32.073 -1.246 RESID 44 (S): N 114.352 114.352 112.223 2.129 RESID 44 (S): HA 4.093 4.093 4.332 -0.239 RESID 44 (S): C 175.709 175.709 176.769 -1.060 RESID 44 (S): CA 60.793 60.793 60.605 0.188 RESID 44 (S): CB 62.400 62.400 63.172 -0.772 RESID 44 (S): H 8.674 8.674 8.037 0.637 RESID 45 (F): N 121.558 121.558 122.208 -0.650 RESID 45 (F): HA 4.152 4.152 4.205 -0.053 RESID 45 (F): C 176.441 176.441 176.946 -0.505 RESID 45 (F): CA 60.334 60.334 60.999 -0.665 RESID 45 (F): CB 39.789 39.789 39.107 0.682 RESID 45 (F): H 7.952 7.952 8.190 -0.238 RESID 46 (L): N 117.590 117.590 115.115 2.475 RESID 46 (L): HA 3.836 3.836 4.323 -0.487 RESID 46 (L): C 178.236 178.236 179.327 -1.091 RESID 46 (L): CA 56.144 56.144 54.921 1.223 RESID 46 (L): CB 42.516 42.516 41.809 0.707 RESID 46 (L): H 7.906 7.906 8.154 -0.248 RESID 47 (G): N 104.817 104.817 109.492 -4.675 RESID 47 (G): C 174.665 174.665 175.540 -0.875 RESID 47 (G): CA 45.985 45.985 46.696 -0.711 RESID 47 (G): H 7.646 7.646 7.668 -0.022 RESID 48 (K): N 120.422 120.422 118.440 1.982 RESID 48 (K): HA 4.152 4.152 4.132 0.020 RESID 48 (K): C 177.029 177.029 176.741 0.288 RESID 48 (K): CA 56.480 56.480 57.432 -0.952 RESID 48 (K): CB 32.252 32.252 32.985 -0.733 RESID 48 (K): H 8.400 8.400 7.303 1.097 RESID 49 (R): N 119.815 119.815 119.231 0.584 RESID 49 (R): HA 4.303 4.303 4.382 -0.079 RESID 49 (R): C 175.183 175.183 174.232 0.951 RESID 49 (R): CA 55.699 55.699 55.998 -0.299 RESID 49 (R): CB 29.507 29.507 31.136 -1.629 RESID 49 (R): H 7.801 7.801 7.608 0.193 RESID 50 (T): N 110.525 110.525 115.928 -5.403 RESID 50 (T): HA 4.091 4.091 4.312 -0.221 RESID 50 (T): C 174.108 174.108 173.531 0.577 RESID 50 (T): CA 61.579 61.579 61.157 0.422 RESID 50 (T): CB 69.136 69.136 68.404 0.732 RESID 50 (T): H 7.808 7.808 8.053 -0.245 RESID 51 (D): N 121.073 121.073 127.188 -6.115 RESID 51 (D): HA 4.560 4.560 4.887 -0.327 RESID 51 (D): C 175.715 175.715 176.039 -0.324 RESID 51 (D): CA 53.054 53.054 52.753 0.301 RESID 51 (D): CB 41.811 41.811 44.438 -2.627 RESID 51 (D): H 7.924 7.924 7.871 0.053 RESID 52 (E): N 120.418 120.418 122.349 -1.931 RESID 52 (E): HA 4.042 4.042 4.393 -0.351 RESID 52 (E): C 178.726 178.726 178.577 0.149 RESID 52 (E): CA 59.560 59.560 59.931 -0.371 RESID 52 (E): CB 29.384 29.384 29.876 -0.492 RESID 52 (E): H 8.515 8.515 9.014 -0.499 RESID 53 (A): N 120.807 120.807 122.871 -2.064 RESID 53 (A): HA 4.036 4.036 4.179 -0.143 RESID 53 (A): C 180.416 180.416 179.499 0.917 RESID 53 (A): CA 55.141 55.141 54.883 0.258 RESID 53 (A): CB 17.944 17.944 18.035 -0.091 RESID 53 (A): H 8.242 8.242 8.404 -0.162 RESID 54 (A): N 121.069 121.069 122.136 -1.067 RESID 54 (A): HA 3.927 3.927 4.127 -0.200 RESID 54 (A): C 180.846 180.846 179.738 1.108 RESID 54 (A): CA 54.977 54.977 54.712 0.265 RESID 54 (A): CB 18.337 18.337 18.047 0.290 RESID 54 (A): H 7.874 7.874 8.144 -0.270 RESID 55 (F): N 118.066 118.066 118.525 -0.459 RESID 55 (F): HA 3.967 3.967 4.128 -0.161 RESID 55 (F): C 177.160 177.160 177.876 -0.716 RESID 55 (F): CA 62.029 62.029 62.023 0.006 RESID 55 (F): CB 38.832 38.832 38.383 0.449 RESID 55 (F): H 8.013 8.013 8.615 -0.602 RESID 56 (Q): N 118.474 118.474 119.897 -1.423 RESID 56 (Q): HA 3.740 3.740 4.000 -0.260 RESID 56 (Q): C 178.531 178.531 178.131 0.400 RESID 56 (Q): CA 58.832 58.832 59.027 -0.195 RESID 56 (Q): CB 27.854 27.854 28.066 -0.212 RESID 56 (Q): H 8.265 8.265 8.536 -0.271 RESID 57 (K): N 119.207 119.207 119.908 -0.701 RESID 57 (K): HA 3.853 3.853 4.069 -0.216 RESID 57 (K): C 178.458 178.458 179.269 -0.811 RESID 57 (K): CA 59.077 59.077 59.129 -0.052 RESID 57 (K): CB 32.134 32.134 32.046 0.088 RESID 57 (K): H 7.622 7.622 8.214 -0.592 RESID 58 (L): N 119.398 119.398 121.416 -2.018 RESID 58 (L): HA 3.905 3.905 3.944 -0.039 RESID 58 (L): C 178.444 178.444 178.295 0.149 RESID 58 (L): CA 58.121 58.121 57.776 0.344 RESID 58 (L): CB 41.654 41.654 41.762 -0.108 RESID 58 (L): H 7.504 7.504 8.358 -0.854 RESID 59 (M): N 116.434 116.434 119.366 -2.932 RESID 59 (M): HA 3.614 3.614 3.832 -0.218 RESID 59 (M): C 177.513 177.513 177.979 -0.466 RESID 59 (M): CA 58.765 58.765 59.913 -1.148 RESID 59 (M): CB 31.060 31.060 32.431 -1.371 RESID 59 (M): H 8.049 8.049 8.693 -0.644 RESID 60 (S): N 111.447 111.447 113.694 -2.247 RESID 60 (S): HA 4.066 4.066 4.147 -0.081 RESID 60 (S): C 175.986 175.986 176.571 -0.585 RESID 60 (S): CA 61.416 61.416 61.278 0.138 RESID 60 (S): CB 62.945 62.945 62.676 0.269 RESID 60 (S): H 7.839 7.839 7.976 -0.137 RESID 61 (N): N 117.559 117.559 119.034 -1.475 RESID 61 (N): HA 4.350 4.350 4.565 -0.215 RESID 61 (N): C 176.377 176.377 177.667 -1.290 RESID 61 (N): CA 55.003 55.003 55.509 -0.506 RESID 61 (N): CB 38.873 38.873 38.704 0.169 RESID 61 (N): H 7.615 7.615 7.881 -0.266 RESID 62 (L): N 117.926 117.926 117.692 0.234 RESID 62 (L): HA 4.028 4.028 4.346 -0.318 RESID 62 (L): C 178.394 178.394 177.784 0.610 RESID 62 (L): CA 56.997 56.997 56.032 0.965 RESID 62 (L): CB 43.402 43.402 42.417 0.985 RESID 62 (L): H 7.719 7.719 7.838 -0.119 RESID 63 (D): N 115.899 115.899 119.710 -3.811 RESID 63 (D): HA 4.568 4.568 4.596 -0.028 RESID 63 (D): C 176.866 176.866 176.705 0.161 RESID 63 (D): CA 52.740 52.740 54.078 -1.338 RESID 63 (D): CB 39.486 39.486 39.723 -0.237 RESID 63 (D): H 7.707 7.707 8.503 -0.796 RESID 64 (S): N 121.158 121.158 123.389 -2.231 RESID 64 (S): HA 4.080 4.080 4.384 -0.304 RESID 64 (S): C 175.780 175.780 175.629 0.151 RESID 64 (S): CA 60.698 60.698 60.218 0.480 RESID 64 (S): CB 63.034 63.034 63.440 -0.406 RESID 64 (S): H 8.034 8.034 8.594 -0.560 RESID 65 (N): N 115.443 115.443 118.063 -2.620 RESID 65 (N): HA 4.664 4.664 4.611 0.053 RESID 65 (N): C 174.775 174.775 175.676 -0.901 RESID 65 (N): CA 51.999 51.999 53.870 -1.871 RESID 65 (N): CB 37.171 37.171 38.687 -1.516 RESID 65 (N): H 8.055 8.055 8.683 -0.628 RESID 66 (R): N 114.242 114.242 115.541 -1.299 RESID 66 (R): HA 3.927 3.927 4.488 -0.561 RESID 66 (R): C 175.354 175.354 175.402 -0.048 RESID 66 (R): CA 57.159 57.159 57.265 -0.106 RESID 66 (R): CB 26.853 26.853 27.185 -0.332 RESID 66 (R): H 7.560 7.560 8.214 -0.654 RESID 67 (D): N 118.260 118.260 119.858 -1.598 RESID 67 (D): HA 4.602 4.602 4.712 -0.110 RESID 67 (D): C 177.143 177.143 176.542 0.601 RESID 67 (D): CA 53.019 53.019 53.956 -0.937 RESID 67 (D): CB 40.704 40.704 41.432 -0.728 RESID 67 (D): H 8.406 8.406 8.325 0.081 RESID 68 (N): N 115.091 115.091 113.713 1.378 RESID 68 (N): HA 3.979 3.979 4.359 -0.380 RESID 68 (N): C 173.046 173.046 173.263 -0.217 RESID 68 (N): CA 55.337 55.337 54.331 1.006 RESID 68 (N): CB 37.890 37.890 37.627 0.263 RESID 68 (N): H 10.021 10.021 8.696 1.325 RESID 69 (E): N 115.671 115.671 116.814 -1.143 RESID 69 (E): HA 4.698 4.698 5.018 -0.320 RESID 69 (E): C 175.335 175.335 175.465 -0.130 RESID 69 (E): CA 54.871 54.871 54.917 -0.046 RESID 69 (E): CB 35.633 35.633 33.041 2.592 RESID 69 (E): H 7.724 7.724 7.662 0.062 RESID 70 (V): N 124.606 124.606 125.817 -1.211 RESID 70 (V): HA 5.135 5.135 4.049 1.086 RESID 70 (V): C 175.876 175.876 175.937 -0.061 RESID 70 (V): CA 61.142 61.142 63.439 -2.297 RESID 70 (V): CB 33.557 33.557 32.716 0.841 RESID 70 (V): H 9.814 9.814 8.876 0.938 RESID 71 (D): N 127.612 127.612 128.159 -0.547 RESID 71 (D): HA 5.025 5.025 5.305 -0.280 RESID 71 (D): C 175.018 175.018 177.580 -2.562 RESID 71 (D): CA 52.561 52.561 53.177 -0.616 RESID 71 (D): CB 41.979 41.979 42.983 -1.004 RESID 71 (D): H 8.896 8.896 8.840 0.056 RESID 72 (F): N 117.738 117.738 120.496 -2.758 RESID 72 (F): C 177.390 177.390 177.545 -0.155 RESID 72 (F): CA 63.026 63.026 62.406 0.620 RESID 72 (F): CB 39.228 39.228 38.945 0.283 RESID 72 (F): H 8.993 8.993 8.396 0.597 RESID 73 (Q): N 120.479 120.479 117.821 2.658 RESID 73 (Q): HA 3.804 3.804 3.977 -0.173 RESID 73 (Q): C 178.583 178.583 177.898 0.685 RESID 73 (Q): CA 60.060 60.060 59.564 0.496 RESID 73 (Q): CB 27.828 27.828 28.863 -1.035 RESID 73 (Q): H 8.246 8.246 9.229 -0.983 RESID 74 (E): N 120.179 120.179 119.989 0.190 RESID 74 (E): HA 3.844 3.844 4.059 -0.215 RESID 74 (E): C 180.584 180.584 179.275 1.309 RESID 74 (E): CA 59.013 59.013 59.264 -0.251 RESID 74 (E): CB 30.406 30.406 29.546 0.860 RESID 74 (E): H 8.782 8.782 8.209 0.573 RESID 75 (Y): N 122.109 122.109 120.958 1.151 RESID 75 (Y): HA 4.012 4.012 4.408 -0.396 RESID 75 (Y): C 175.383 175.383 177.155 -1.772 RESID 75 (Y): CA 60.223 60.223 60.705 -0.482 RESID 75 (Y): CB 38.790 38.790 38.787 0.003 RESID 75 (Y): H 8.619 8.619 8.570 0.049 RESID 76 (S): N 117.790 117.790 115.745 2.045 RESID 76 (S): HA 3.326 3.326 3.877 -0.551 RESID 76 (S): C 176.930 176.930 176.722 0.208 RESID 76 (S): CA 62.377 62.377 61.889 0.488 RESID 76 (S): CB 62.573 62.573 62.856 -0.283 RESID 76 (S): H 8.654 8.654 8.181 0.473 RESID 77 (V): N 123.033 123.033 122.027 1.006 RESID 77 (V): HA 3.579 3.579 3.634 -0.055 RESID 77 (V): C 178.969 178.969 177.289 1.680 RESID 77 (V): CA 66.096 66.096 66.498 -0.402 RESID 77 (V): CB 31.977 31.977 31.288 0.689 RESID 77 (V): H 7.844 7.844 8.511 -0.667 RESID 78 (F): N 121.473 121.473 120.973 0.500 RESID 78 (F): HA 4.348 4.348 4.041 0.307 RESID 78 (F): C 177.726 177.726 176.851 0.875 RESID 78 (F): CA 59.329 59.329 60.627 -1.298 RESID 78 (F): CB 38.544 38.544 38.465 0.078 RESID 78 (F): H 7.439 7.439 7.502 -0.063 RESID 79 (L): N 118.574 118.574 118.310 0.264 RESID 79 (L): HA 3.230 3.230 3.100 0.130 RESID 79 (L): C 178.837 178.837 178.809 0.028 RESID 79 (L): CA 57.730 57.730 57.727 0.003 RESID 79 (L): CB 40.452 40.452 40.865 -0.414 RESID 79 (L): H 8.298 8.298 7.821 0.477 RESID 80 (S): N 112.827 112.827 115.599 -2.772 RESID 80 (S): HA 3.978 3.978 3.975 0.003 RESID 80 (S): C 175.796 175.796 176.788 -0.992 RESID 80 (S): CA 62.278 62.278 62.260 0.018 RESID 80 (S): CB 63.148 63.148 62.498 0.650 RESID 80 (S): H 7.728 7.728 8.553 -0.825 RESID 81 (S): N 117.584 117.584 118.517 -0.933 RESID 81 (S): HA 4.151 4.151 4.154 -0.003 RESID 81 (S): C 176.761 176.761 176.535 0.226 RESID 81 (S): CA 61.673 61.673 62.292 -0.619 RESID 81 (S): CB 62.441 62.441 62.837 -0.396 RESID 81 (S): H 7.703 7.703 8.130 -0.427 RESID 82 (I): N 122.194 122.194 121.665 0.529 RESID 82 (I): HA 3.648 3.648 3.647 0.001 RESID 82 (I): C 178.743 178.743 177.952 0.791 RESID 82 (I): CA 64.149 64.149 65.501 -1.352 RESID 82 (I): CB 36.725 36.725 37.304 -0.579 RESID 82 (I): H 7.490 7.490 7.816 -0.326 RESID 83 (A): N 123.288 123.288 122.821 0.467 RESID 83 (A): HA 3.814 3.814 4.130 -0.316 RESID 83 (A): C 179.019 179.019 179.863 -0.844 RESID 83 (A): CA 55.527 55.527 54.650 0.877 RESID 83 (A): CB 17.649 17.649 18.706 -1.057 RESID 83 (A): H 8.190 8.190 7.691 0.499 RESID 84 (M): N 114.549 114.549 118.463 -3.914 RESID 84 (M): HA 4.660 4.660 4.442 0.218 RESID 84 (M): C 174.776 174.776 179.019 -4.243 RESID 84 (M): CA 58.603 58.603 59.140 -0.537 RESID 84 (M): CB 37.147 37.147 32.810 4.337 RESID 84 (M): H 8.060 8.060 8.061 -0.001 RESID 85 (M): N 114.638 114.638 119.123 -4.485 RESID 85 (M): HA 4.079 4.079 4.195 -0.116 RESID 85 (M): C 178.153 178.153 179.425 -1.272 RESID 85 (M): CA 58.444 58.444 57.778 0.666 RESID 85 (M): CB 32.523 32.523 31.450 1.073 RESID 85 (M): H 8.097 8.097 8.785 -0.688 RESID 86 (S): N 114.719 114.719 113.830 0.889 RESID 86 (S): HA 4.184 4.184 4.344 -0.160 RESID 86 (S): C 176.656 176.656 175.810 0.846 RESID 86 (S): CA 60.867 60.867 61.853 -0.986 RESID 86 (S): CB 63.250 63.250 62.809 0.441 RESID 86 (S): H 8.119 8.119 8.559 -0.440 RESID 87 (N): N 119.754 119.754 119.623 0.131 RESID 87 (N): HA 4.578 4.578 4.693 -0.115 RESID 87 (N): C 176.062 176.062 177.165 -1.103 RESID 87 (N): CA 56.176 56.176 55.778 0.398 RESID 87 (N): CB 38.748 38.748 38.880 -0.132 RESID 87 (N): H 8.328 8.328 7.543 0.785 RESID 88 (E): N 117.928 117.928 120.535 -2.607 RESID 88 (E): HA 3.739 3.739 4.070 -0.331 RESID 88 (E): C 177.870 177.870 179.106 -1.236 RESID 88 (E): CA 58.932 58.932 59.363 -0.431 RESID 88 (E): CB 29.281 29.281 29.489 -0.208 RESID 88 (E): H 7.747 7.747 8.708 -0.961 RESID 89 (F): N 116.133 116.133 120.127 -3.994 RESID 89 (F): HA 4.169 4.169 4.391 -0.222 RESID 89 (F): C 176.404 176.404 176.845 -0.441 RESID 89 (F): CA 59.056 59.056 59.262 -0.206 RESID 89 (F): CB 38.842 38.842 39.250 -0.408 RESID 89 (F): H 7.465 7.465 8.446 -0.981 RESID 90 (F): N 119.130 119.130 120.598 -1.468 RESID 90 (F): HA 4.055 4.055 4.047 0.008 RESID 90 (F): C 176.420 176.420 176.413 0.007 RESID 90 (F): CA 59.770 59.770 60.755 -0.985 RESID 90 (F): CB 39.313 39.313 39.245 0.068 RESID 90 (F): H 7.537 7.537 7.574 -0.037 RESID 91 (E): N 118.971 118.971 117.506 1.465 RESID 91 (E): HA 3.740 3.740 4.215 -0.475 RESID 91 (E): C 176.491 176.491 177.561 -1.070 RESID 91 (E): CA 57.231 57.231 57.449 -0.218 RESID 91 (E): CB 30.048 30.048 30.359 -0.311 RESID 91 (E): H 7.938 7.938 8.028 -0.090 RESID 92 (G): N 105.912 105.912 105.893 0.019 RESID 92 (G): C 173.288 173.288 173.773 -0.485 RESID 92 (G): CA 45.064 45.064 44.813 0.251 RESID 92 (G): H 7.201 7.201 7.791 -0.590 RESID 93 (F): N 118.877 118.877 121.093 -2.216 RESID 93 (F): C 174.128 174.128 173.266 0.862 RESID 93 (F): CA 56.209 56.209 54.926 1.282 RESID 93 (F): CB 38.770 38.770 41.784 -3.014 RESID 93 (F): H 7.844 7.844 7.651 0.193 RESID 94 (P): HA 4.206 4.206 4.298 -0.092 RESID 94 (P): C 176.669 176.669 175.172 1.497 RESID 94 (P): CA 63.701 63.701 63.464 0.237 RESID 94 (P): CB 31.836 31.836 31.445 0.391 RESID 95 (D): N 118.031 118.031 122.302 -4.271 RESID 95 (D): HA 4.407 4.407 4.781 -0.374 RESID 95 (D): C 176.139 176.139 175.254 0.885 RESID 95 (D): CA 54.481 54.481 54.024 0.457 RESID 95 (D): CB 41.021 41.021 41.701 -0.680 RESID 95 (D): H 8.144 8.144 8.157 -0.013 RESID 96 (K): N 119.472 119.472 117.708 1.764 RESID 96 (K): HA 4.137 4.137 4.491 -0.354 RESID 96 (K): C 176.212 176.212 175.542 0.670 RESID 96 (K): CA 56.179 56.179 56.388 -0.209 RESID 96 (K): CB 32.783 32.783 32.176 0.607 RESID 96 (K): H 7.980 7.980 8.071 -0.091 RESID 97 (Q): N 120.185 120.185 119.811 0.374 RESID 97 (Q): HA 4.421 4.421 4.697 -0.276 RESID 97 (Q): C 173.700 173.700 173.136 0.564 RESID 97 (Q): CA 53.803 53.803 52.714 1.089 RESID 97 (Q): CB 28.732 28.732 29.221 -0.489 RESID 97 (Q): H 8.007 8.007 7.681 0.326 RESID 98 (P): HA 4.243 4.243 4.506 -0.263 RESID 98 (P): C 176.605 176.605 176.683 -0.078 RESID 98 (P): CA 63.014 63.014 63.237 -0.223 RESID 98 (P): CB 31.937 31.937 31.368 0.569 RESID 99 (R): N 120.677 120.677 124.021 -3.344 RESID 99 (R): HA 4.145 4.145 4.052 0.093 RESID 99 (R): C 176.053 176.053 177.273 -1.220 RESID 99 (R): CA 55.972 55.972 57.882 -1.910 RESID 99 (R): CB 30.894 30.894 29.812 1.082 RESID 99 (R): H 8.254 8.254 8.251 0.003 RESID 100 (K): N 122.775 122.775 118.291 4.484 RESID 100 (K): HA 4.144 4.144 4.179 -0.035 RESID 100 (K): C 175.376 175.376 176.368 -0.992 RESID 100 (K): CA 56.396 56.396 57.034 -0.638 RESID 100 (K): CB 33.289 33.289 32.569 0.720 RESID 100 (K): H 8.230 8.230 7.805 0.425 N HA C CA CB H RESID 3 (S): 0.907 ----- -1.704 -1.609 1.470 1.927 RESID 4 (P): ----- ----- 1.641 -0.050 0.267 ----- RESID 5 (L): 0.235 0.035 -0.350 -0.321 0.810 0.810 RESID 6 (E): -0.340 -0.200 1.347 0.433 0.455 0.060 RESID 7 (K): 0.213 -0.120 -0.078 1.131 0.464 0.474 RESID 8 (A): 0.149 -0.229 0.038 0.612 0.144 0.185 RESID 9 (L): -0.719 0.111 -0.020 0.458 0.456 0.115 RESID 10 (D): -1.032 -0.073 0.837 0.454 -0.029 -0.102 RESID 11 (V): 0.597 -0.023 2.296 0.758 -0.151 0.371 RESID 12 (M): 2.558 -0.447 0.693 3.507 0.397 0.412 RESID 13 (V): -0.708 0.109 -0.292 -0.488 1.835 0.395 RESID 14 (S): -0.081 -0.356 1.729 0.973 -0.629 1.070 RESID 15 (T): -1.500 0.260 -1.477 0.418 -0.506 0.225 RESID 16 (F): -3.727 -0.250 0.207 0.719 0.762 -0.901 RESID 17 (H): -1.362 0.904 -0.382 0.134 1.173 -0.915 RESID 18 (K): 0.379 -0.243 -0.693 -0.242 -0.024 0.435 RESID 19 (Y): -4.786 -0.132 -1.629 -0.870 1.756 -0.901 RESID 20 (S): -2.975 -0.546 0.982 0.736 -1.485 0.265 RESID 21 (G): 3.285 ----- -0.653 0.859 ----- -0.052 RESID 22 (K): 2.850 -0.421 1.005 2.906 -0.050 -0.176 RESID 23 (E): -1.410 0.042 1.036 -0.946 2.682 1.855 RESID 24 (G): -0.581 ----- -0.351 1.114 ----- 0.526 RESID 25 (D): 1.939 -0.446 3.049 2.133 -0.431 0.167 RESID 26 (K): 11.533 -0.043 1.216 2.339 -1.117 0.781 RESID 27 (F): 0.892 -0.075 -0.274 -1.369 -1.996 0.769 RESID 28 (K): -5.036 -0.313 -0.602 0.350 1.577 -0.483 RESID 29 (L): 0.298 0.489 -0.076 -1.037 1.440 0.391 RESID 30 (N): 0.787 -0.569 -1.502 -1.071 -2.166 1.149 RESID 31 (K): -6.039 0.024 -0.407 0.152 -0.034 -0.415 RESID 32 (S): -1.118 -0.127 0.770 -0.059 -0.067 -0.715 RESID 33 (E): 1.132 -0.314 -0.386 1.322 2.025 0.923 RESID 34 (L): -5.731 -0.113 -0.476 -0.885 -0.074 -0.046 RESID 35 (K): -1.309 0.128 0.265 -0.099 0.088 -0.368 RESID 36 (E): 0.851 -0.407 -3.042 0.797 -0.415 -0.010 RESID 37 (L): -1.699 -0.770 0.845 1.512 -0.136 -0.864 RESID 38 (L): -2.099 -0.499 -1.052 0.496 0.955 -0.155 RESID 39 (T): -1.155 -0.441 -0.593 0.486 0.389 -0.607 RESID 40 (R): -4.342 -0.157 0.311 -0.191 0.355 -0.135 RESID 41 (E): -4.642 0.438 1.671 -1.260 -0.086 -0.024 RESID 42 (L): -1.081 0.101 -0.434 0.111 1.788 0.280 RESID 43 (P): ----- -0.222 1.148 0.023 -1.246 ----- RESID 44 (S): 2.129 -0.239 -1.060 0.188 -0.772 0.637 RESID 45 (F): -0.650 -0.053 -0.505 -0.665 0.682 -0.238 RESID 46 (L): 2.475 -0.487 -1.091 1.223 0.707 -0.248 RESID 47 (G): -4.675 ----- -0.875 -0.711 ----- -0.022 RESID 48 (K): 1.982 0.020 0.288 -0.952 -0.733 1.097 RESID 49 (R): 0.584 -0.079 0.951 -0.299 -1.629 0.193 RESID 50 (T): -5.403 -0.221 0.577 0.422 0.732 -0.245 RESID 51 (D): -6.115 -0.327 -0.324 0.301 -2.627 0.053 RESID 52 (E): -1.931 -0.351 0.149 -0.371 -0.492 -0.499 RESID 53 (A): -2.064 -0.143 0.917 0.258 -0.091 -0.162 RESID 54 (A): -1.067 -0.200 1.108 0.265 0.290 -0.270 RESID 55 (F): -0.459 -0.161 -0.716 0.006 0.449 -0.602 RESID 56 (Q): -1.423 -0.260 0.400 -0.195 -0.212 -0.271 RESID 57 (K): -0.701 -0.216 -0.811 -0.052 0.088 -0.592 RESID 58 (L): -2.018 -0.039 0.149 0.344 -0.108 -0.854 RESID 59 (M): -2.932 -0.218 -0.466 -1.148 -1.371 -0.644 RESID 60 (S): -2.247 -0.081 -0.585 0.138 0.269 -0.137 RESID 61 (N): -1.475 -0.215 -1.290 -0.506 0.169 -0.266 RESID 62 (L): 0.234 -0.318 0.610 0.965 0.985 -0.119 RESID 63 (D): -3.811 -0.028 0.161 -1.338 -0.237 -0.796 RESID 64 (S): -2.231 -0.304 0.151 0.480 -0.406 -0.560 RESID 65 (N): -2.620 0.053 -0.901 -1.871 -1.516 -0.628 RESID 66 (R): -1.299 -0.561 -0.048 -0.106 -0.332 -0.654 RESID 67 (D): -1.598 -0.110 0.601 -0.937 -0.728 0.081 RESID 68 (N): 1.378 -0.380 -0.217 1.006 0.263 1.325 RESID 69 (E): -1.143 -0.320 -0.130 -0.046 2.592 0.062 RESID 70 (V): -1.211 1.086 -0.061 -2.297 0.841 0.938 RESID 71 (D): -0.547 -0.280 -2.562 -0.616 -1.004 0.056 RESID 72 (F): -2.758 ----- -0.155 0.620 0.283 0.597 RESID 73 (Q): 2.658 -0.173 0.685 0.496 -1.035 -0.983 RESID 74 (E): 0.190 -0.215 1.309 -0.251 0.860 0.573 RESID 75 (Y): 1.151 -0.396 -1.772 -0.482 0.003 0.049 RESID 76 (S): 2.045 -0.551 0.208 0.488 -0.283 0.473 RESID 77 (V): 1.006 -0.055 1.680 -0.402 0.689 -0.667 RESID 78 (F): 0.500 0.307 0.875 -1.298 0.078 -0.063 RESID 79 (L): 0.264 0.130 0.028 0.003 -0.414 0.477 RESID 80 (S): -2.772 0.003 -0.992 0.018 0.650 -0.825 RESID 81 (S): -0.933 -0.003 0.226 -0.619 -0.396 -0.427 RESID 82 (I): 0.529 0.001 0.791 -1.352 -0.579 -0.326 RESID 83 (A): 0.467 -0.316 -0.844 0.877 -1.057 0.499 RESID 84 (M): -3.914 0.218 -4.243 -0.537 4.337 -0.001 RESID 85 (M): -4.485 -0.116 -1.272 0.666 1.073 -0.688 RESID 86 (S): 0.889 -0.160 0.846 -0.986 0.441 -0.440 RESID 87 (N): 0.131 -0.115 -1.103 0.398 -0.132 0.785 RESID 88 (E): -2.607 -0.331 -1.236 -0.431 -0.208 -0.961 RESID 89 (F): -3.994 -0.222 -0.441 -0.206 -0.408 -0.981 RESID 90 (F): -1.468 0.008 0.007 -0.985 0.068 -0.037 RESID 91 (E): 1.465 -0.475 -1.070 -0.218 -0.311 -0.090 RESID 92 (G): 0.019 ----- -0.485 0.251 ----- -0.590 RESID 93 (F): -2.216 ----- 0.862 1.282 -3.014 0.193 RESID 94 (P): ----- -0.092 1.497 0.237 0.391 ----- RESID 95 (D): -4.271 -0.374 0.885 0.457 -0.680 -0.013 RESID 96 (K): 1.764 -0.354 0.670 -0.209 0.607 -0.091 RESID 97 (Q): 0.374 -0.276 0.564 1.089 -0.489 0.326 RESID 98 (P): ----- -0.263 -0.078 -0.223 0.569 ----- RESID 99 (R): -3.344 0.093 -1.220 -1.910 1.082 0.003 RESID 100 (K): 4.484 -0.035 -0.992 -0.638 0.720 0.425 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 94 Average Difference: 0.835 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 99 Average Difference: 0.141 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 99 Average Difference: 0.093 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 99 Average Difference: -0.043 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 95 Average Difference: -0.119 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 94 Average Difference: -0.006 +/- 0.612 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.429 -0.220 RESID 2 (A): C 173.983 173.983 176.396 -2.413 RESID 2 (A): CA 51.602 51.602 51.792 -0.190 RESID 2 (A): CB 19.876 19.876 19.458 0.418 RESID 3 (S): N 121.630 121.630 115.802 5.828 RESID 3 (S): C 172.689 172.689 174.537 -1.848 RESID 3 (S): CA 56.943 56.943 58.429 -1.486 RESID 3 (S): CB 63.102 63.102 61.673 1.429 RESID 3 (S): H 9.907 9.907 8.333 1.574 RESID 4 (P): C 179.695 179.695 178.697 0.998 RESID 4 (P): CA 65.734 65.734 65.198 0.535 RESID 4 (P): CB 31.780 31.780 31.741 0.039 RESID 5 (L): N 118.522 118.522 118.255 0.267 RESID 5 (L): HA 4.031 4.031 4.054 -0.023 RESID 5 (L): C 177.968 177.968 178.438 -0.470 RESID 5 (L): CA 57.648 57.648 57.862 -0.214 RESID 5 (L): CB 42.635 42.635 41.805 0.830 RESID 5 (L): H 8.277 8.277 7.595 0.682 RESID 6 (E): N 118.997 118.997 119.741 -0.744 RESID 6 (E): HA 3.696 3.696 4.028 -0.332 RESID 6 (E): C 180.177 180.177 178.945 1.232 RESID 6 (E): CA 60.339 60.339 59.212 1.127 RESID 6 (E): CB 29.834 29.834 28.904 0.930 RESID 6 (E): H 8.130 8.130 8.289 -0.159 RESID 7 (K): N 117.838 117.838 118.156 -0.318 RESID 7 (K): HA 3.996 3.996 4.174 -0.178 RESID 7 (K): C 178.764 178.764 178.928 -0.164 RESID 7 (K): CA 59.356 59.356 57.916 1.440 RESID 7 (K): CB 32.159 32.159 31.791 0.368 RESID 7 (K): H 8.341 8.341 7.865 0.476 RESID 8 (A): N 122.327 122.327 122.042 0.285 RESID 8 (A): HA 3.979 3.979 4.173 -0.194 RESID 8 (A): C 179.482 179.482 179.128 0.354 RESID 8 (A): CA 55.168 55.168 54.654 0.514 RESID 8 (A): CB 18.294 18.294 18.119 0.175 RESID 8 (A): H 8.082 8.082 8.114 -0.032 RESID 9 (L): N 118.212 118.212 118.326 -0.114 RESID 9 (L): HA 3.947 3.947 3.951 -0.004 RESID 9 (L): C 178.844 178.844 178.753 0.091 RESID 9 (L): CA 58.209 58.209 57.283 0.926 RESID 9 (L): CB 41.616 41.616 41.310 0.306 RESID 9 (L): H 8.042 8.042 7.728 0.314 RESID 10 (D): N 117.997 117.997 119.117 -1.120 RESID 10 (D): HA 4.387 4.387 4.427 -0.040 RESID 10 (D): C 179.582 179.582 178.315 1.267 RESID 10 (D): CA 57.770 57.770 57.156 0.614 RESID 10 (D): CB 40.994 40.994 41.073 -0.079 RESID 10 (D): H 7.587 7.587 7.716 -0.129 RESID 11 (V): N 120.702 120.702 120.264 0.438 RESID 11 (V): HA 3.737 3.737 3.811 -0.074 RESID 11 (V): C 180.061 180.061 177.910 2.151 RESID 11 (V): CA 66.144 66.144 65.995 0.149 RESID 11 (V): CB 31.626 31.626 31.580 0.046 RESID 11 (V): H 8.099 8.099 7.711 0.388 RESID 12 (M): N 123.185 123.185 121.322 1.863 RESID 12 (M): HA 3.921 3.921 4.190 -0.269 RESID 12 (M): C 178.871 178.871 178.072 0.799 RESID 12 (M): CA 60.784 60.784 58.314 2.470 RESID 12 (M): CB 32.579 32.579 31.643 0.936 RESID 12 (M): H 8.454 8.454 7.962 0.492 RESID 13 (V): N 118.900 118.900 119.139 -0.239 RESID 13 (V): HA 3.925 3.925 3.705 0.220 RESID 13 (V): C 177.712 177.712 178.522 -0.810 RESID 13 (V): CA 66.680 66.680 66.604 0.076 RESID 13 (V): CB 33.247 33.247 31.297 1.950 RESID 13 (V): H 8.117 8.117 7.794 0.323 RESID 14 (S): N 114.675 114.675 114.697 -0.022 RESID 14 (S): HA 3.966 3.966 4.335 -0.369 RESID 14 (S): C 178.306 178.306 176.562 1.744 RESID 14 (S): CA 61.937 61.937 61.099 0.838 RESID 14 (S): CB 62.474 62.474 62.662 -0.188 RESID 14 (S): H 8.935 8.935 7.767 1.168 RESID 15 (T): N 117.582 117.582 119.707 -2.125 RESID 15 (T): HA 4.190 4.190 3.951 0.239 RESID 15 (T): C 174.459 174.459 175.852 -1.393 RESID 15 (T): CA 67.683 67.683 66.212 1.471 RESID 15 (T): CB 68.187 68.187 68.524 -0.337 RESID 15 (T): H 8.543 8.543 8.163 0.380 RESID 16 (F): N 118.606 118.606 123.074 -4.468 RESID 16 (F): HA 3.369 3.369 3.814 -0.445 RESID 16 (F): C 176.480 176.480 176.459 0.021 RESID 16 (F): CA 62.481 62.481 62.065 0.416 RESID 16 (F): CB 39.236 39.236 38.778 0.458 RESID 16 (F): H 6.809 6.809 8.426 -1.617 RESID 17 (H): N 114.536 114.536 116.658 -2.122 RESID 17 (H): HA 4.726 4.726 3.994 0.733 RESID 17 (H): C 177.124 177.124 176.767 0.357 RESID 17 (H): CA 57.727 57.727 57.011 0.716 RESID 17 (H): CB 30.148 30.148 28.902 1.246 RESID 17 (H): H 6.955 6.955 7.870 -0.915 RESID 18 (K): N 120.739 120.739 119.254 1.485 RESID 18 (K): HA 3.718 3.718 3.928 -0.210 RESID 18 (K): C 177.006 177.006 177.431 -0.425 RESID 18 (K): CA 58.868 58.868 58.710 0.158 RESID 18 (K): CB 32.114 32.114 32.097 0.017 RESID 18 (K): H 7.820 7.820 7.214 0.606 RESID 19 (Y): N 112.545 112.545 115.898 -3.353 RESID 19 (Y): HA 4.139 4.139 4.299 -0.160 RESID 19 (Y): C 176.218 176.218 177.293 -1.075 RESID 19 (Y): CA 59.898 59.898 60.137 -0.239 RESID 19 (Y): CB 40.457 40.457 39.110 1.347 RESID 19 (Y): H 6.730 6.730 7.589 -0.859 RESID 20 (S): N 113.404 113.404 114.180 -0.776 RESID 20 (S): HA 3.385 3.385 4.393 -1.008 RESID 20 (S): C 176.961 176.961 175.770 1.191 RESID 20 (S): CA 61.866 61.866 59.715 2.151 RESID 20 (S): CB 60.904 60.904 62.764 -1.860 RESID 20 (S): H 8.493 8.493 8.149 0.344 RESID 21 (G): N 109.001 109.001 108.863 0.138 RESID 21 (G): C 173.502 173.502 174.273 -0.771 RESID 21 (G): CA 45.539 45.539 44.703 0.836 RESID 21 (G): H 7.512 7.512 7.462 0.050 RESID 22 (K): N 120.754 120.754 118.276 2.478 RESID 22 (K): HA 3.795 3.795 4.371 -0.576 RESID 22 (K): C 177.354 177.354 176.272 1.082 RESID 22 (K): CA 60.007 60.007 56.739 3.268 RESID 22 (K): CB 32.983 32.983 34.226 -1.243 RESID 22 (K): H 6.958 6.958 8.592 -1.634 RESID 23 (E): N 115.305 115.305 117.413 -2.108 RESID 23 (E): HA 4.458 4.458 4.472 -0.014 RESID 23 (E): C 176.733 176.733 175.719 1.014 RESID 23 (E): CA 54.435 54.435 55.430 -0.995 RESID 23 (E): CB 34.354 34.354 31.754 2.600 RESID 23 (E): H 9.425 9.425 8.705 0.720 RESID 24 (G): N 112.542 112.542 114.174 -1.632 RESID 24 (G): C 173.486 173.486 173.488 -0.002 RESID 24 (G): CA 46.342 46.342 45.800 0.542 RESID 24 (G): H 8.879 8.879 8.436 0.443 RESID 25 (D): N 125.117 125.117 123.888 1.229 RESID 25 (D): HA 4.283 4.283 4.877 -0.594 RESID 25 (D): C 179.177 179.177 176.695 2.482 RESID 25 (D): CA 55.114 55.114 52.516 2.599 RESID 25 (D): CB 41.736 41.736 42.906 -1.170 RESID 25 (D): H 8.423 8.423 8.095 0.328 RESID 26 (K): N 131.175 131.175 124.277 6.898 RESID 26 (K): HA 4.196 4.196 4.370 -0.174 RESID 26 (K): C 176.638 176.638 175.706 0.932 RESID 26 (K): CA 57.968 57.968 56.584 1.384 RESID 26 (K): CB 31.223 31.223 31.711 -0.488 RESID 26 (K): H 9.247 9.247 8.763 0.484 RESID 27 (F): N 118.593 118.593 115.072 3.521 RESID 27 (F): HA 4.699 4.699 5.134 -0.435 RESID 27 (F): C 173.452 173.452 174.169 -0.717 RESID 27 (F): CA 56.032 56.032 58.056 -2.023 RESID 27 (F): CB 39.091 39.091 41.059 -1.968 RESID 27 (F): H 9.335 9.335 7.915 1.420 RESID 28 (K): N 113.854 113.854 119.951 -6.097 RESID 28 (K): HA 5.004 5.004 5.315 -0.311 RESID 28 (K): C 174.468 174.468 175.266 -0.798 RESID 28 (K): CA 55.287 55.287 55.411 -0.124 RESID 28 (K): CB 39.018 39.018 37.228 1.790 RESID 28 (K): H 6.985 6.985 7.750 -0.765 RESID 29 (L): N 124.858 124.858 125.680 -0.822 RESID 29 (L): HA 5.013 5.013 4.759 0.254 RESID 29 (L): C 175.791 175.791 176.610 -0.819 RESID 29 (L): CA 52.599 52.599 53.707 -1.108 RESID 29 (L): CB 43.557 43.557 41.809 1.748 RESID 29 (L): H 9.454 9.454 9.113 0.341 RESID 30 (N): N 122.896 122.896 122.491 0.405 RESID 30 (N): HA 4.578 4.578 5.155 -0.577 RESID 30 (N): C 174.969 174.969 176.752 -1.783 RESID 30 (N): CA 51.098 51.098 52.228 -1.130 RESID 30 (N): CB 37.358 37.358 39.621 -2.263 RESID 30 (N): H 9.560 9.560 8.045 1.515 RESID 31 (K): N 115.136 115.136 119.955 -4.819 RESID 31 (K): HA 3.870 3.870 3.854 0.016 RESID 31 (K): C 177.992 177.992 178.598 -0.606 RESID 31 (K): CA 61.035 61.035 60.788 0.247 RESID 31 (K): CB 32.205 32.205 31.874 0.331 RESID 31 (K): H 8.204 8.204 8.696 -0.492 RESID 32 (S): N 113.755 113.755 114.263 -0.508 RESID 32 (S): HA 3.939 3.939 4.081 -0.142 RESID 32 (S): C 177.484 177.484 176.323 1.161 RESID 32 (S): CA 61.374 61.374 61.567 -0.193 RESID 32 (S): CB 62.733 62.733 62.678 0.055 RESID 32 (S): H 7.575 7.575 8.242 -0.667 RESID 33 (E): N 122.657 122.657 122.214 0.443 RESID 33 (E): HA 3.913 3.913 4.160 -0.247 RESID 33 (E): C 178.560 178.560 179.068 -0.508 RESID 33 (E): CA 58.842 58.842 58.926 -0.084 RESID 33 (E): CB 31.199 31.199 29.711 1.488 RESID 33 (E): H 8.608 8.608 7.655 0.953 RESID 34 (L): N 117.375 117.375 122.123 -4.748 RESID 34 (L): HA 3.805 3.805 3.888 -0.083 RESID 34 (L): C 177.693 177.693 178.167 -0.474 RESID 34 (L): CA 57.776 57.776 58.774 -0.998 RESID 34 (L): CB 41.697 41.697 41.877 -0.180 RESID 34 (L): H 8.859 8.859 8.767 0.092 RESID 35 (K): N 117.418 117.418 118.140 -0.722 RESID 35 (K): HA 3.526 3.526 3.027 0.499 RESID 35 (K): C 179.129 179.129 179.064 0.065 RESID 35 (K): CA 60.166 60.166 59.899 0.267 RESID 35 (K): CB 31.759 31.759 31.475 0.284 RESID 35 (K): H 7.901 7.901 8.208 -0.307 RESID 36 (E): N 120.491 120.491 120.572 -0.081 RESID 36 (E): HA 3.719 3.719 4.043 -0.324 RESID 36 (E): C 176.354 176.354 178.986 -2.632 RESID 36 (E): CA 59.969 59.969 59.129 0.840 RESID 36 (E): CB 29.393 29.393 29.779 -0.386 RESID 36 (E): H 7.619 7.619 7.615 0.004 RESID 37 (L): N 120.058 120.058 121.339 -1.281 RESID 37 (L): HA 2.425 2.425 3.119 -0.694 RESID 37 (L): C 179.412 179.412 178.879 0.533 RESID 37 (L): CA 59.437 59.437 57.637 1.800 RESID 37 (L): CB 41.804 41.804 41.768 0.036 RESID 37 (L): H 7.762 7.762 8.395 -0.633 RESID 38 (L): N 116.987 116.987 120.461 -3.474 RESID 38 (L): HA 3.665 3.665 4.247 -0.582 RESID 38 (L): C 178.279 178.279 180.173 -1.894 RESID 38 (L): CA 58.678 58.678 58.205 0.473 RESID 38 (L): CB 42.314 42.314 40.899 1.415 RESID 38 (L): H 8.532 8.532 8.786 -0.254 RESID 39 (T): N 108.650 108.650 111.505 -2.855 RESID 39 (T): HA 3.693 3.693 4.077 -0.384 RESID 39 (T): C 176.231 176.231 177.061 -0.830 RESID 39 (T): CA 65.997 65.997 66.357 -0.360 RESID 39 (T): CB 69.618 69.618 68.588 1.030 RESID 39 (T): H 7.883 7.883 8.553 -0.670 RESID 40 (R): N 115.482 115.482 119.902 -4.420 RESID 40 (R): HA 4.152 4.152 4.271 -0.119 RESID 40 (R): C 178.520 178.520 178.454 0.066 RESID 40 (R): CA 58.035 58.035 58.160 -0.125 RESID 40 (R): CB 31.245 31.245 30.734 0.511 RESID 40 (R): H 8.015 8.015 8.008 0.007 RESID 41 (E): N 112.106 112.106 116.889 -4.783 RESID 41 (E): HA 4.834 4.834 4.362 0.472 RESID 41 (E): C 177.856 177.856 176.613 1.243 RESID 41 (E): CA 55.198 55.198 56.765 -1.567 RESID 41 (E): CB 30.321 30.321 30.404 -0.083 RESID 41 (E): H 8.463 8.463 8.250 0.213 RESID 42 (L): N 119.287 119.287 120.530 -1.243 RESID 42 (L): HA 5.052 5.052 4.937 0.115 RESID 42 (L): C 174.457 174.457 174.879 -0.422 RESID 42 (L): CA 52.838 52.838 52.655 0.183 RESID 42 (L): CB 44.083 44.083 42.214 1.869 RESID 42 (L): H 7.688 7.688 7.677 0.011 RESID 43 (P): HA 4.204 4.204 4.437 -0.233 RESID 43 (P): C 179.969 179.969 178.787 1.182 RESID 43 (P): CA 65.689 65.689 65.704 -0.015 RESID 43 (P): CB 30.827 30.827 32.035 -1.208 RESID 44 (S): N 114.352 114.352 113.716 0.636 RESID 44 (S): HA 4.093 4.093 4.271 -0.178 RESID 44 (S): C 175.709 175.709 176.215 -0.506 RESID 44 (S): CA 60.793 60.793 61.152 -0.359 RESID 44 (S): CB 62.400 62.400 62.875 -0.475 RESID 44 (S): H 8.674 8.674 8.193 0.481 RESID 45 (F): N 121.558 121.558 121.108 0.450 RESID 45 (F): HA 4.152 4.152 4.180 -0.028 RESID 45 (F): C 176.441 176.441 177.137 -0.696 RESID 45 (F): CA 60.334 60.334 61.128 -0.794 RESID 45 (F): CB 39.789 39.789 39.096 0.693 RESID 45 (F): H 7.952 7.952 8.297 -0.345 RESID 46 (L): N 117.590 117.590 115.609 1.981 RESID 46 (L): HA 3.836 3.836 4.489 -0.653 RESID 46 (L): C 178.236 178.236 178.113 0.123 RESID 46 (L): CA 56.144 56.144 54.735 1.409 RESID 46 (L): CB 42.516 42.516 42.011 0.505 RESID 46 (L): H 7.906 7.906 8.157 -0.251 RESID 47 (G): N 104.817 104.817 108.561 -3.744 RESID 47 (G): C 174.665 174.665 175.756 -1.091 RESID 47 (G): CA 45.985 45.985 46.789 -0.804 RESID 47 (G): H 7.646 7.646 7.506 0.140 RESID 48 (K): N 120.422 120.422 118.706 1.716 RESID 48 (K): HA 4.152 4.152 4.187 -0.035 RESID 48 (K): C 177.029 177.029 176.637 0.392 RESID 48 (K): CA 56.480 56.480 57.257 -0.777 RESID 48 (K): CB 32.252 32.252 32.888 -0.636 RESID 48 (K): H 8.400 8.400 7.434 0.966 RESID 49 (R): N 119.815 119.815 119.800 0.015 RESID 49 (R): HA 4.303 4.303 4.388 -0.085 RESID 49 (R): C 175.183 175.183 173.729 1.454 RESID 49 (R): CA 55.699 55.699 56.126 -0.427 RESID 49 (R): CB 29.507 29.507 31.137 -1.630 RESID 49 (R): H 7.801 7.801 7.612 0.189 RESID 50 (T): N 110.525 110.525 114.443 -3.918 RESID 50 (T): HA 4.091 4.091 4.396 -0.305 RESID 50 (T): C 174.108 174.108 173.334 0.774 RESID 50 (T): CA 61.579 61.579 60.798 0.780 RESID 50 (T): CB 69.136 69.136 70.116 -0.980 RESID 50 (T): H 7.808 7.808 8.031 -0.223 RESID 51 (D): N 121.073 121.073 124.831 -3.758 RESID 51 (D): HA 4.560 4.560 4.658 -0.098 RESID 51 (D): C 175.715 175.715 175.609 0.106 RESID 51 (D): CA 53.054 53.054 53.630 -0.576 RESID 51 (D): CB 41.811 41.811 43.127 -1.316 RESID 51 (D): H 7.924 7.924 7.940 -0.016 RESID 52 (E): N 120.418 120.418 123.507 -3.089 RESID 52 (E): HA 4.042 4.042 4.352 -0.310 RESID 52 (E): C 178.726 178.726 178.010 0.716 RESID 52 (E): CA 59.560 59.560 60.155 -0.595 RESID 52 (E): CB 29.384 29.384 29.895 -0.511 RESID 52 (E): H 8.515 8.515 9.015 -0.500 RESID 53 (A): N 120.807 120.807 121.070 -0.263 RESID 53 (A): HA 4.036 4.036 4.167 -0.131 RESID 53 (A): C 180.416 180.416 179.242 1.174 RESID 53 (A): CA 55.141 55.141 55.008 0.133 RESID 53 (A): CB 17.944 17.944 18.159 -0.215 RESID 53 (A): H 8.242 8.242 8.713 -0.471 RESID 54 (A): N 121.069 121.069 122.051 -0.982 RESID 54 (A): HA 3.927 3.927 4.049 -0.122 RESID 54 (A): C 180.846 180.846 179.677 1.169 RESID 54 (A): CA 54.977 54.977 54.709 0.269 RESID 54 (A): CB 18.337 18.337 18.118 0.219 RESID 54 (A): H 7.874 7.874 7.748 0.126 RESID 55 (F): N 118.066 118.066 118.615 -0.549 RESID 55 (F): HA 3.967 3.967 4.129 -0.162 RESID 55 (F): C 177.160 177.160 177.819 -0.659 RESID 55 (F): CA 62.029 62.029 62.042 -0.013 RESID 55 (F): CB 38.832 38.832 38.349 0.483 RESID 55 (F): H 8.013 8.013 8.562 -0.549 RESID 56 (Q): N 118.474 118.474 119.331 -0.857 RESID 56 (Q): HA 3.740 3.740 4.017 -0.277 RESID 56 (Q): C 178.531 178.531 178.329 0.202 RESID 56 (Q): CA 58.832 58.832 59.090 -0.258 RESID 56 (Q): CB 27.854 27.854 28.184 -0.331 RESID 56 (Q): H 8.265 8.265 8.442 -0.177 RESID 57 (K): N 119.207 119.207 119.839 -0.632 RESID 57 (K): HA 3.853 3.853 4.083 -0.230 RESID 57 (K): C 178.458 178.458 179.053 -0.595 RESID 57 (K): CA 59.077 59.077 59.051 0.026 RESID 57 (K): CB 32.134 32.134 32.068 0.066 RESID 57 (K): H 7.622 7.622 7.994 -0.372 RESID 58 (L): N 119.398 119.398 121.954 -2.556 RESID 58 (L): HA 3.905 3.905 3.950 -0.045 RESID 58 (L): C 178.444 178.444 178.386 0.058 RESID 58 (L): CA 58.121 58.121 57.749 0.372 RESID 58 (L): CB 41.654 41.654 41.683 -0.029 RESID 58 (L): H 7.504 7.504 8.253 -0.749 RESID 59 (M): N 116.434 116.434 119.842 -3.408 RESID 59 (M): HA 3.614 3.614 3.916 -0.302 RESID 59 (M): C 177.513 177.513 178.065 -0.552 RESID 59 (M): CA 58.765 58.765 58.631 0.134 RESID 59 (M): CB 31.060 31.060 31.475 -0.415 RESID 59 (M): H 8.049 8.049 8.802 -0.753 RESID 60 (S): N 111.447 111.447 114.057 -2.610 RESID 60 (S): HA 4.066 4.066 4.127 -0.061 RESID 60 (S): C 175.986 175.986 176.488 -0.502 RESID 60 (S): CA 61.416 61.416 61.394 0.022 RESID 60 (S): CB 62.945 62.945 62.677 0.268 RESID 60 (S): H 7.839 7.839 7.881 -0.042 RESID 61 (N): N 117.559 117.559 118.675 -1.116 RESID 61 (N): HA 4.350 4.350 4.604 -0.254 RESID 61 (N): C 176.377 176.377 177.414 -1.037 RESID 61 (N): CA 55.003 55.003 55.311 -0.308 RESID 61 (N): CB 38.873 38.873 38.849 0.024 RESID 61 (N): H 7.615 7.615 7.728 -0.113 RESID 62 (L): N 117.926 117.926 117.894 0.032 RESID 62 (L): HA 4.028 4.028 4.193 -0.165 RESID 62 (L): C 178.394 178.394 177.581 0.813 RESID 62 (L): CA 56.997 56.997 56.647 0.350 RESID 62 (L): CB 43.402 43.402 42.163 1.239 RESID 62 (L): H 7.719 7.719 8.053 -0.334 RESID 63 (D): N 115.899 115.899 119.263 -3.364 RESID 63 (D): HA 4.568 4.568 4.907 -0.339 RESID 63 (D): C 176.866 176.866 176.412 0.454 RESID 63 (D): CA 52.740 52.740 53.860 -1.120 RESID 63 (D): CB 39.486 39.486 40.057 -0.571 RESID 63 (D): H 7.707 7.707 8.383 -0.676 RESID 64 (S): N 121.158 121.158 123.362 -2.204 RESID 64 (S): HA 4.080 4.080 4.391 -0.311 RESID 64 (S): C 175.780 175.780 175.387 0.393 RESID 64 (S): CA 60.698 60.698 60.163 0.536 RESID 64 (S): CB 63.034 63.034 63.330 -0.296 RESID 64 (S): H 8.034 8.034 8.967 -0.933 RESID 65 (N): N 115.443 115.443 119.154 -3.711 RESID 65 (N): HA 4.664 4.664 4.655 0.009 RESID 65 (N): C 174.775 174.775 175.077 -0.302 RESID 65 (N): CA 51.999 51.999 53.474 -1.475 RESID 65 (N): CB 37.171 37.171 39.243 -2.072 RESID 65 (N): H 8.055 8.055 8.040 0.015 RESID 66 (R): N 114.242 114.242 117.644 -3.402 RESID 66 (R): HA 3.927 3.927 4.164 -0.237 RESID 66 (R): C 175.354 175.354 174.942 0.412 RESID 66 (R): CA 57.159 57.159 56.964 0.195 RESID 66 (R): CB 26.853 26.853 27.271 -0.418 RESID 66 (R): H 7.560 7.560 8.254 -0.694 RESID 67 (D): N 118.260 118.260 119.971 -1.711 RESID 67 (D): HA 4.602 4.602 4.771 -0.169 RESID 67 (D): C 177.143 177.143 176.173 0.970 RESID 67 (D): CA 53.019 53.019 53.208 -0.189 RESID 67 (D): CB 40.704 40.704 42.129 -1.425 RESID 67 (D): H 8.406 8.406 9.255 -0.849 RESID 68 (N): N 115.091 115.091 115.367 -0.276 RESID 68 (N): HA 3.979 3.979 4.376 -0.397 RESID 68 (N): C 173.046 173.046 173.438 -0.392 RESID 68 (N): CA 55.337 55.337 54.889 0.448 RESID 68 (N): CB 37.890 37.890 38.170 -0.280 RESID 68 (N): H 10.021 10.021 8.900 1.121 RESID 69 (E): N 115.671 115.671 116.862 -1.191 RESID 69 (E): HA 4.698 4.698 5.125 -0.427 RESID 69 (E): C 175.335 175.335 174.967 0.368 RESID 69 (E): CA 54.871 54.871 55.035 -0.164 RESID 69 (E): CB 35.633 35.633 33.157 2.476 RESID 69 (E): H 7.724 7.724 7.739 -0.015 RESID 70 (V): N 124.606 124.606 125.483 -0.877 RESID 70 (V): HA 5.135 5.135 4.283 0.852 RESID 70 (V): C 175.876 175.876 176.123 -0.247 RESID 70 (V): CA 61.142 61.142 63.298 -2.156 RESID 70 (V): CB 33.557 33.557 32.474 1.083 RESID 70 (V): H 9.814 9.814 8.733 1.081 RESID 71 (D): N 127.612 127.612 127.876 -0.264 RESID 71 (D): HA 5.025 5.025 5.594 -0.569 RESID 71 (D): C 175.018 175.018 177.804 -2.786 RESID 71 (D): CA 52.561 52.561 53.260 -0.699 RESID 71 (D): CB 41.979 41.979 43.281 -1.302 RESID 71 (D): H 8.896 8.896 9.159 -0.263 RESID 72 (F): N 117.738 117.738 118.771 -1.033 RESID 72 (F): C 177.390 177.390 177.845 -0.455 RESID 72 (F): CA 63.026 63.026 62.456 0.570 RESID 72 (F): CB 39.228 39.228 38.577 0.651 RESID 72 (F): H 8.993 8.993 8.435 0.558 RESID 73 (Q): N 120.479 120.479 118.615 1.864 RESID 73 (Q): HA 3.804 3.804 3.921 -0.117 RESID 73 (Q): C 178.583 178.583 177.889 0.694 RESID 73 (Q): CA 60.060 60.060 59.439 0.621 RESID 73 (Q): CB 27.828 27.828 28.731 -0.903 RESID 73 (Q): H 8.246 8.246 9.439 -1.193 RESID 74 (E): N 120.179 120.179 119.806 0.373 RESID 74 (E): HA 3.844 3.844 4.058 -0.214 RESID 74 (E): C 180.584 180.584 179.345 1.239 RESID 74 (E): CA 59.013 59.013 59.444 -0.431 RESID 74 (E): CB 30.406 30.406 29.597 0.809 RESID 74 (E): H 8.782 8.782 9.244 -0.462 RESID 75 (Y): N 122.109 122.109 120.401 1.708 RESID 75 (Y): HA 4.012 4.012 4.514 -0.502 RESID 75 (Y): C 175.383 175.383 177.418 -2.035 RESID 75 (Y): CA 60.223 60.223 61.350 -1.127 RESID 75 (Y): CB 38.790 38.790 39.032 -0.242 RESID 75 (Y): H 8.619 8.619 8.450 0.169 RESID 76 (S): N 117.790 117.790 117.507 0.283 RESID 76 (S): HA 3.326 3.326 4.206 -0.880 RESID 76 (S): C 176.930 176.930 176.705 0.225 RESID 76 (S): CA 62.377 62.377 62.761 -0.384 RESID 76 (S): CB 62.573 62.573 62.933 -0.360 RESID 76 (S): H 8.654 8.654 8.413 0.241 RESID 77 (V): N 123.033 123.033 122.545 0.488 RESID 77 (V): HA 3.579 3.579 3.733 -0.154 RESID 77 (V): C 178.969 178.969 177.536 1.433 RESID 77 (V): CA 66.096 66.096 66.046 0.050 RESID 77 (V): CB 31.977 31.977 31.370 0.607 RESID 77 (V): H 7.844 7.844 8.664 -0.820 RESID 78 (F): N 121.473 121.473 121.868 -0.395 RESID 78 (F): HA 4.348 4.348 4.050 0.298 RESID 78 (F): C 177.726 177.726 176.576 1.150 RESID 78 (F): CA 59.329 59.329 60.189 -0.860 RESID 78 (F): CB 38.544 38.544 38.257 0.287 RESID 78 (F): H 7.439 7.439 7.495 -0.056 RESID 79 (L): N 118.574 118.574 118.151 0.423 RESID 79 (L): HA 3.230 3.230 3.332 -0.102 RESID 79 (L): C 178.837 178.837 178.889 -0.052 RESID 79 (L): CA 57.730 57.730 57.681 0.049 RESID 79 (L): CB 40.452 40.452 40.977 -0.525 RESID 79 (L): H 8.298 8.298 8.072 0.226 RESID 80 (S): N 112.827 112.827 116.554 -3.727 RESID 80 (S): HA 3.978 3.978 4.073 -0.095 RESID 80 (S): C 175.796 175.796 176.793 -0.997 RESID 80 (S): CA 62.278 62.278 62.449 -0.171 RESID 80 (S): CB 63.148 63.148 62.268 0.880 RESID 80 (S): H 7.728 7.728 8.528 -0.800 RESID 81 (S): N 117.584 117.584 118.547 -0.963 RESID 81 (S): HA 4.151 4.151 4.164 -0.013 RESID 81 (S): C 176.761 176.761 176.657 0.104 RESID 81 (S): CA 61.673 61.673 62.172 -0.499 RESID 81 (S): CB 62.441 62.441 62.900 -0.459 RESID 81 (S): H 7.703 7.703 8.242 -0.539 RESID 82 (I): N 122.194 122.194 122.058 0.136 RESID 82 (I): HA 3.648 3.648 3.685 -0.037 RESID 82 (I): C 178.743 178.743 177.537 1.206 RESID 82 (I): CA 64.149 64.149 65.415 -1.266 RESID 82 (I): CB 36.725 36.725 37.383 -0.658 RESID 82 (I): H 7.490 7.490 7.771 -0.281 RESID 83 (A): N 123.288 123.288 122.391 0.897 RESID 83 (A): HA 3.814 3.814 3.945 -0.131 RESID 83 (A): C 179.019 179.019 179.865 -0.846 RESID 83 (A): CA 55.527 55.527 55.189 0.338 RESID 83 (A): CB 17.649 17.649 18.246 -0.597 RESID 83 (A): H 8.190 8.190 8.172 0.018 RESID 84 (M): N 114.549 114.549 117.901 -3.352 RESID 84 (M): HA 4.660 4.660 4.361 0.299 RESID 84 (M): C 174.776 174.776 178.926 -4.150 RESID 84 (M): CA 58.603 58.603 59.086 -0.483 RESID 84 (M): CB 37.147 37.147 32.810 4.337 RESID 84 (M): H 8.060 8.060 8.423 -0.363 RESID 85 (M): N 114.638 114.638 118.748 -4.110 RESID 85 (M): HA 4.079 4.079 4.208 -0.129 RESID 85 (M): C 178.153 178.153 178.784 -0.631 RESID 85 (M): CA 58.444 58.444 58.543 -0.099 RESID 85 (M): CB 32.523 32.523 31.771 0.751 RESID 85 (M): H 8.097 8.097 8.560 -0.463 RESID 86 (S): N 114.719 114.719 114.798 -0.079 RESID 86 (S): HA 4.184 4.184 4.362 -0.178 RESID 86 (S): C 176.656 176.656 176.024 0.632 RESID 86 (S): CA 60.867 60.867 60.991 -0.124 RESID 86 (S): CB 63.250 63.250 62.970 0.280 RESID 86 (S): H 8.119 8.119 8.700 -0.581 RESID 87 (N): N 119.754 119.754 118.171 1.583 RESID 87 (N): HA 4.578 4.578 4.755 -0.177 RESID 87 (N): C 176.062 176.062 177.576 -1.514 RESID 87 (N): CA 56.176 56.176 55.366 0.810 RESID 87 (N): CB 38.748 38.748 39.114 -0.366 RESID 87 (N): H 8.328 8.328 7.931 0.397 RESID 88 (E): N 117.928 117.928 121.484 -3.556 RESID 88 (E): HA 3.739 3.739 4.083 -0.344 RESID 88 (E): C 177.870 177.870 178.898 -1.028 RESID 88 (E): CA 58.932 58.932 58.987 -0.055 RESID 88 (E): CB 29.281 29.281 29.181 0.100 RESID 88 (E): H 7.747 7.747 8.680 -0.933 RESID 89 (F): N 116.133 116.133 118.242 -2.109 RESID 89 (F): HA 4.169 4.169 4.408 -0.239 RESID 89 (F): C 176.404 176.404 177.760 -1.356 RESID 89 (F): CA 59.056 59.056 59.721 -0.666 RESID 89 (F): CB 38.842 38.842 38.748 0.094 RESID 89 (F): H 7.465 7.465 8.360 -0.895 RESID 90 (F): N 119.130 119.130 120.642 -1.512 RESID 90 (F): HA 4.055 4.055 4.213 -0.159 RESID 90 (F): C 176.420 176.420 176.561 -0.141 RESID 90 (F): CA 59.770 59.770 60.840 -1.070 RESID 90 (F): CB 39.313 39.313 39.251 0.062 RESID 90 (F): H 7.537 7.537 7.598 -0.061 RESID 91 (E): N 118.971 118.971 117.551 1.420 RESID 91 (E): HA 3.740 3.740 4.212 -0.472 RESID 91 (E): C 176.491 176.491 177.424 -0.933 RESID 91 (E): CA 57.231 57.231 57.312 -0.081 RESID 91 (E): CB 30.048 30.048 30.529 -0.481 RESID 91 (E): H 7.938 7.938 8.011 -0.073 RESID 92 (G): N 105.912 105.912 105.341 0.571 RESID 92 (G): C 173.288 173.288 173.937 -0.649 RESID 92 (G): CA 45.064 45.064 44.952 0.112 RESID 92 (G): H 7.201 7.201 7.811 -0.610 RESID 93 (F): N 118.877 118.877 120.150 -1.273 RESID 93 (F): C 174.128 174.128 172.999 1.129 RESID 93 (F): CA 56.209 56.209 55.831 0.378 RESID 93 (F): CB 38.770 38.770 41.608 -2.838 RESID 93 (F): H 7.844 7.844 7.644 0.200 RESID 94 (P): HA 4.206 4.206 4.595 -0.389 RESID 94 (P): C 176.669 176.669 175.178 1.491 RESID 94 (P): CA 63.701 63.701 63.048 0.653 RESID 94 (P): CB 31.836 31.836 30.801 1.035 RESID 95 (D): N 118.031 118.031 123.421 -5.390 RESID 95 (D): HA 4.407 4.407 4.816 -0.409 RESID 95 (D): C 176.139 176.139 176.843 -0.704 RESID 95 (D): CA 54.481 54.481 55.215 -0.734 RESID 95 (D): CB 41.021 41.021 43.236 -2.215 RESID 95 (D): H 8.144 8.144 8.672 -0.528 RESID 96 (K): N 119.472 119.472 118.769 0.703 RESID 96 (K): HA 4.137 4.137 4.211 -0.074 RESID 96 (K): C 176.212 176.212 176.869 -0.657 RESID 96 (K): CA 56.179 56.179 57.275 -1.096 RESID 96 (K): CB 32.783 32.783 32.572 0.211 RESID 96 (K): H 7.980 7.980 7.642 0.338 RESID 97 (Q): N 120.185 120.185 119.851 0.334 RESID 97 (Q): HA 4.421 4.421 4.573 -0.152 RESID 97 (Q): C 173.700 173.700 174.608 -0.908 RESID 97 (Q): CA 53.803 53.803 53.350 0.453 RESID 97 (Q): CB 28.732 28.732 27.772 0.960 RESID 97 (Q): H 8.007 8.007 7.720 0.287 RESID 98 (P): HA 4.243 4.243 4.351 -0.108 RESID 98 (P): C 176.605 176.605 178.121 -1.516 RESID 98 (P): CA 63.014 63.014 64.270 -1.256 RESID 98 (P): CB 31.937 31.937 31.855 0.082 RESID 99 (R): N 120.677 120.677 114.682 5.995 RESID 99 (R): HA 4.145 4.145 3.831 0.314 RESID 99 (R): C 176.053 176.053 176.563 -0.510 RESID 99 (R): CA 55.972 55.972 58.849 -2.877 RESID 99 (R): CB 30.894 30.894 28.007 2.887 RESID 99 (R): H 8.254 8.254 8.570 -0.316 RESID 100 (K): N 122.775 122.775 121.040 1.735 RESID 100 (K): HA 4.144 4.144 4.180 -0.036 RESID 100 (K): C 175.376 175.376 176.129 -0.753 RESID 100 (K): CA 56.396 56.396 56.803 -0.407 RESID 100 (K): CB 33.289 33.289 32.833 0.456 RESID 100 (K): H 8.230 8.230 7.879 0.351 N HA C CA CB H RESID 3 (S): 5.828 ----- -1.848 -1.486 1.429 1.574 RESID 4 (P): ----- ----- 0.998 0.535 0.039 ----- RESID 5 (L): 0.267 -0.023 -0.470 -0.214 0.830 0.682 RESID 6 (E): -0.744 -0.332 1.232 1.127 0.930 -0.159 RESID 7 (K): -0.318 -0.178 -0.164 1.440 0.368 0.476 RESID 8 (A): 0.285 -0.194 0.354 0.514 0.175 -0.032 RESID 9 (L): -0.114 -0.004 0.091 0.926 0.306 0.314 RESID 10 (D): -1.120 -0.040 1.267 0.614 -0.079 -0.129 RESID 11 (V): 0.438 -0.074 2.151 0.149 0.046 0.388 RESID 12 (M): 1.863 -0.269 0.799 2.470 0.936 0.492 RESID 13 (V): -0.239 0.220 -0.810 0.076 1.950 0.323 RESID 14 (S): -0.022 -0.369 1.744 0.838 -0.188 1.168 RESID 15 (T): -2.125 0.239 -1.393 1.471 -0.337 0.380 RESID 16 (F): -4.468 -0.445 0.021 0.416 0.458 -1.617 RESID 17 (H): -2.122 0.733 0.357 0.716 1.246 -0.915 RESID 18 (K): 1.485 -0.210 -0.425 0.158 0.017 0.606 RESID 19 (Y): -3.353 -0.160 -1.075 -0.239 1.347 -0.859 RESID 20 (S): -0.776 -1.008 1.191 2.151 -1.860 0.344 RESID 21 (G): 0.138 ----- -0.771 0.836 ----- 0.050 RESID 22 (K): 2.478 -0.576 1.082 3.268 -1.243 -1.634 RESID 23 (E): -2.108 -0.014 1.014 -0.995 2.600 0.720 RESID 24 (G): -1.632 ----- -0.002 0.542 ----- 0.443 RESID 25 (D): 1.229 -0.594 2.482 2.599 -1.170 0.328 RESID 26 (K): 6.898 -0.174 0.932 1.384 -0.488 0.484 RESID 27 (F): 3.521 -0.435 -0.717 -2.023 -1.968 1.420 RESID 28 (K): -6.097 -0.311 -0.798 -0.124 1.790 -0.765 RESID 29 (L): -0.822 0.254 -0.819 -1.108 1.748 0.341 RESID 30 (N): 0.405 -0.577 -1.783 -1.130 -2.263 1.515 RESID 31 (K): -4.819 0.016 -0.606 0.247 0.331 -0.492 RESID 32 (S): -0.508 -0.142 1.161 -0.193 0.055 -0.667 RESID 33 (E): 0.443 -0.247 -0.508 -0.084 1.488 0.953 RESID 34 (L): -4.748 -0.083 -0.474 -0.998 -0.180 0.092 RESID 35 (K): -0.722 0.499 0.065 0.267 0.284 -0.307 RESID 36 (E): -0.081 -0.324 -2.632 0.840 -0.386 0.004 RESID 37 (L): -1.281 -0.694 0.533 1.800 0.036 -0.633 RESID 38 (L): -3.474 -0.582 -1.894 0.473 1.415 -0.254 RESID 39 (T): -2.855 -0.384 -0.830 -0.360 1.030 -0.670 RESID 40 (R): -4.420 -0.119 0.066 -0.125 0.511 0.007 RESID 41 (E): -4.783 0.472 1.243 -1.567 -0.083 0.213 RESID 42 (L): -1.243 0.115 -0.422 0.183 1.869 0.011 RESID 43 (P): ----- -0.233 1.182 -0.015 -1.208 ----- RESID 44 (S): 0.636 -0.178 -0.506 -0.359 -0.475 0.481 RESID 45 (F): 0.450 -0.028 -0.696 -0.794 0.693 -0.345 RESID 46 (L): 1.981 -0.653 0.123 1.409 0.505 -0.251 RESID 47 (G): -3.744 ----- -1.091 -0.804 ----- 0.140 RESID 48 (K): 1.716 -0.035 0.392 -0.777 -0.636 0.966 RESID 49 (R): 0.015 -0.085 1.454 -0.427 -1.630 0.189 RESID 50 (T): -3.918 -0.305 0.774 0.780 -0.980 -0.223 RESID 51 (D): -3.758 -0.098 0.106 -0.576 -1.316 -0.016 RESID 52 (E): -3.089 -0.310 0.716 -0.595 -0.511 -0.500 RESID 53 (A): -0.263 -0.131 1.174 0.133 -0.215 -0.471 RESID 54 (A): -0.982 -0.122 1.169 0.269 0.219 0.126 RESID 55 (F): -0.549 -0.162 -0.659 -0.013 0.483 -0.549 RESID 56 (Q): -0.857 -0.277 0.202 -0.258 -0.331 -0.177 RESID 57 (K): -0.632 -0.230 -0.595 0.026 0.066 -0.372 RESID 58 (L): -2.556 -0.045 0.058 0.372 -0.029 -0.749 RESID 59 (M): -3.408 -0.302 -0.552 0.134 -0.415 -0.753 RESID 60 (S): -2.610 -0.061 -0.502 0.022 0.268 -0.042 RESID 61 (N): -1.116 -0.254 -1.037 -0.308 0.024 -0.113 RESID 62 (L): 0.032 -0.165 0.813 0.350 1.239 -0.334 RESID 63 (D): -3.364 -0.339 0.454 -1.120 -0.571 -0.676 RESID 64 (S): -2.204 -0.311 0.393 0.536 -0.296 -0.933 RESID 65 (N): -3.711 0.009 -0.302 -1.475 -2.072 0.015 RESID 66 (R): -3.402 -0.237 0.412 0.195 -0.418 -0.694 RESID 67 (D): -1.711 -0.169 0.970 -0.189 -1.425 -0.849 RESID 68 (N): -0.276 -0.397 -0.392 0.448 -0.280 1.121 RESID 69 (E): -1.191 -0.427 0.368 -0.164 2.476 -0.015 RESID 70 (V): -0.877 0.852 -0.247 -2.156 1.083 1.081 RESID 71 (D): -0.264 -0.569 -2.786 -0.699 -1.302 -0.263 RESID 72 (F): -1.033 ----- -0.455 0.570 0.651 0.558 RESID 73 (Q): 1.864 -0.117 0.694 0.621 -0.903 -1.193 RESID 74 (E): 0.373 -0.214 1.239 -0.431 0.809 -0.462 RESID 75 (Y): 1.708 -0.502 -2.035 -1.127 -0.242 0.169 RESID 76 (S): 0.283 -0.880 0.225 -0.384 -0.360 0.241 RESID 77 (V): 0.488 -0.154 1.433 0.050 0.607 -0.820 RESID 78 (F): -0.395 0.298 1.150 -0.860 0.287 -0.056 RESID 79 (L): 0.423 -0.102 -0.052 0.049 -0.525 0.226 RESID 80 (S): -3.727 -0.095 -0.997 -0.171 0.880 -0.800 RESID 81 (S): -0.963 -0.013 0.104 -0.499 -0.459 -0.539 RESID 82 (I): 0.136 -0.037 1.206 -1.266 -0.658 -0.281 RESID 83 (A): 0.897 -0.131 -0.846 0.338 -0.597 0.018 RESID 84 (M): -3.352 0.299 -4.150 -0.483 4.337 -0.363 RESID 85 (M): -4.110 -0.129 -0.631 -0.099 0.751 -0.463 RESID 86 (S): -0.079 -0.178 0.632 -0.124 0.280 -0.581 RESID 87 (N): 1.583 -0.177 -1.514 0.810 -0.366 0.397 RESID 88 (E): -3.556 -0.344 -1.028 -0.055 0.100 -0.933 RESID 89 (F): -2.109 -0.239 -1.356 -0.666 0.094 -0.895 RESID 90 (F): -1.512 -0.159 -0.141 -1.070 0.062 -0.061 RESID 91 (E): 1.420 -0.472 -0.933 -0.081 -0.481 -0.073 RESID 92 (G): 0.571 ----- -0.649 0.112 ----- -0.610 RESID 93 (F): -1.273 ----- 1.129 0.378 -2.838 0.200 RESID 94 (P): ----- -0.389 1.491 0.653 1.035 ----- RESID 95 (D): -5.390 -0.409 -0.704 -0.734 -2.215 -0.528 RESID 96 (K): 0.703 -0.074 -0.657 -1.096 0.211 0.338 RESID 97 (Q): 0.334 -0.152 -0.908 0.453 0.960 0.287 RESID 98 (P): ----- -0.108 -1.516 -1.256 0.082 ----- RESID 99 (R): 5.995 0.314 -0.510 -2.877 2.887 -0.316 RESID 100 (K): 1.735 -0.036 -0.753 -0.407 0.456 0.351 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 94 Average Difference: 0.834 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 99 Average Difference: 0.168 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 99 Average Difference: 0.113 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 99 Average Difference: 0.005 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 95 Average Difference: -0.118 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 94 Average Difference: 0.066 +/- 0.631 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.608 -0.399 RESID 2 (A): C 173.983 173.983 177.027 -3.044 RESID 2 (A): CA 51.602 51.602 51.589 0.013 RESID 2 (A): CB 19.876 19.876 20.441 -0.565 RESID 3 (S): N 121.630 121.630 118.693 2.937 RESID 3 (S): C 172.689 172.689 174.558 -1.869 RESID 3 (S): CA 56.943 56.943 58.408 -1.465 RESID 3 (S): CB 63.102 63.102 61.772 1.330 RESID 3 (S): H 9.907 9.907 8.508 1.399 RESID 4 (P): C 179.695 179.695 178.952 0.743 RESID 4 (P): CA 65.734 65.734 65.872 -0.138 RESID 4 (P): CB 31.780 31.780 31.499 0.281 RESID 5 (L): N 118.522 118.522 119.464 -0.942 RESID 5 (L): HA 4.031 4.031 3.976 0.055 RESID 5 (L): C 177.968 177.968 177.988 -0.020 RESID 5 (L): CA 57.648 57.648 57.554 0.093 RESID 5 (L): CB 42.635 42.635 41.776 0.859 RESID 5 (L): H 8.277 8.277 7.850 0.427 RESID 6 (E): N 118.997 118.997 117.545 1.452 RESID 6 (E): HA 3.696 3.696 3.893 -0.197 RESID 6 (E): C 180.177 180.177 178.675 1.502 RESID 6 (E): CA 60.339 60.339 59.349 0.990 RESID 6 (E): CB 29.834 29.834 29.031 0.803 RESID 6 (E): H 8.130 8.130 8.996 -0.866 RESID 7 (K): N 117.838 117.838 118.661 -0.823 RESID 7 (K): HA 3.996 3.996 4.253 -0.257 RESID 7 (K): C 178.764 178.764 178.437 0.327 RESID 7 (K): CA 59.356 59.356 57.666 1.690 RESID 7 (K): CB 32.159 32.159 31.928 0.231 RESID 7 (K): H 8.341 8.341 7.957 0.384 RESID 8 (A): N 122.327 122.327 121.773 0.554 RESID 8 (A): HA 3.979 3.979 4.214 -0.235 RESID 8 (A): C 179.482 179.482 179.380 0.102 RESID 8 (A): CA 55.168 55.168 54.539 0.629 RESID 8 (A): CB 18.294 18.294 18.146 0.148 RESID 8 (A): H 8.082 8.082 7.185 0.897 RESID 9 (L): N 118.212 118.212 116.784 1.428 RESID 9 (L): HA 3.947 3.947 4.016 -0.069 RESID 9 (L): C 178.844 178.844 178.743 0.101 RESID 9 (L): CA 58.209 58.209 57.171 1.038 RESID 9 (L): CB 41.616 41.616 41.333 0.283 RESID 9 (L): H 8.042 8.042 8.104 -0.062 RESID 10 (D): N 117.997 117.997 119.149 -1.152 RESID 10 (D): HA 4.387 4.387 4.454 -0.067 RESID 10 (D): C 179.582 179.582 178.414 1.168 RESID 10 (D): CA 57.770 57.770 57.180 0.590 RESID 10 (D): CB 40.994 40.994 41.008 -0.014 RESID 10 (D): H 7.587 7.587 7.850 -0.263 RESID 11 (V): N 120.702 120.702 119.684 1.018 RESID 11 (V): HA 3.737 3.737 3.826 -0.089 RESID 11 (V): C 180.061 180.061 177.618 2.443 RESID 11 (V): CA 66.144 66.144 65.630 0.514 RESID 11 (V): CB 31.626 31.626 31.321 0.305 RESID 11 (V): H 8.099 8.099 7.623 0.476 RESID 12 (M): N 123.185 123.185 119.561 3.624 RESID 12 (M): HA 3.921 3.921 4.623 -0.702 RESID 12 (M): C 178.871 178.871 178.416 0.455 RESID 12 (M): CA 60.784 60.784 58.858 1.926 RESID 12 (M): CB 32.579 32.579 32.556 0.023 RESID 12 (M): H 8.454 8.454 7.745 0.709 RESID 13 (V): N 118.900 118.900 120.576 -1.676 RESID 13 (V): HA 3.925 3.925 4.068 -0.143 RESID 13 (V): C 177.712 177.712 178.958 -1.246 RESID 13 (V): CA 66.680 66.680 65.999 0.681 RESID 13 (V): CB 33.247 33.247 30.532 2.715 RESID 13 (V): H 8.117 8.117 7.873 0.244 RESID 14 (S): N 114.675 114.675 115.074 -0.399 RESID 14 (S): HA 3.966 3.966 4.702 -0.736 RESID 14 (S): C 178.306 178.306 176.676 1.630 RESID 14 (S): CA 61.937 61.937 61.285 0.652 RESID 14 (S): CB 62.474 62.474 62.922 -0.448 RESID 14 (S): H 8.935 8.935 7.833 1.102 RESID 15 (T): N 117.582 117.582 117.139 0.443 RESID 15 (T): HA 4.190 4.190 4.095 0.095 RESID 15 (T): C 174.459 174.459 176.318 -1.859 RESID 15 (T): CA 67.683 67.683 65.661 2.022 RESID 15 (T): CB 68.187 68.187 68.223 -0.036 RESID 15 (T): H 8.543 8.543 8.257 0.286 RESID 16 (F): N 118.606 118.606 123.446 -4.840 RESID 16 (F): HA 3.369 3.369 3.789 -0.420 RESID 16 (F): C 176.480 176.480 176.828 -0.348 RESID 16 (F): CA 62.481 62.481 61.937 0.544 RESID 16 (F): CB 39.236 39.236 38.430 0.806 RESID 16 (F): H 6.809 6.809 7.603 -0.794 RESID 17 (H): N 114.536 114.536 118.392 -3.856 RESID 17 (H): HA 4.726 4.726 4.257 0.469 RESID 17 (H): C 177.124 177.124 177.955 -0.831 RESID 17 (H): CA 57.727 57.727 60.149 -2.422 RESID 17 (H): CB 30.148 30.148 29.549 0.599 RESID 17 (H): H 6.955 6.955 8.089 -1.134 RESID 18 (K): N 120.739 120.739 119.656 1.083 RESID 18 (K): HA 3.718 3.718 4.011 -0.293 RESID 18 (K): C 177.006 177.006 177.799 -0.793 RESID 18 (K): CA 58.868 58.868 59.216 -0.348 RESID 18 (K): CB 32.114 32.114 32.306 -0.192 RESID 18 (K): H 7.820 7.820 7.827 -0.007 RESID 19 (Y): N 112.545 112.545 115.660 -3.115 RESID 19 (Y): HA 4.139 4.139 4.392 -0.253 RESID 19 (Y): C 176.218 176.218 177.347 -1.129 RESID 19 (Y): CA 59.898 59.898 60.010 -0.112 RESID 19 (Y): CB 40.457 40.457 39.723 0.734 RESID 19 (Y): H 6.730 6.730 7.591 -0.861 RESID 20 (S): N 113.404 113.404 114.445 -1.041 RESID 20 (S): HA 3.385 3.385 4.558 -1.173 RESID 20 (S): C 176.961 176.961 176.240 0.721 RESID 20 (S): CA 61.866 61.866 59.516 2.350 RESID 20 (S): CB 60.904 60.904 63.076 -2.172 RESID 20 (S): H 8.493 8.493 8.252 0.241 RESID 21 (G): N 109.001 109.001 108.586 0.415 RESID 21 (G): C 173.502 173.502 174.626 -1.124 RESID 21 (G): CA 45.539 45.539 44.882 0.657 RESID 21 (G): H 7.512 7.512 7.689 -0.177 RESID 22 (K): N 120.754 120.754 119.059 1.695 RESID 22 (K): HA 3.795 3.795 4.376 -0.581 RESID 22 (K): C 177.354 177.354 176.604 0.750 RESID 22 (K): CA 60.007 60.007 56.936 3.071 RESID 22 (K): CB 32.983 32.983 33.926 -0.943 RESID 22 (K): H 6.958 6.958 8.031 -1.073 RESID 23 (E): N 115.305 115.305 118.659 -3.354 RESID 23 (E): HA 4.458 4.458 4.432 0.026 RESID 23 (E): C 176.733 176.733 176.307 0.426 RESID 23 (E): CA 54.435 54.435 55.232 -0.797 RESID 23 (E): CB 34.354 34.354 32.130 2.224 RESID 23 (E): H 9.425 9.425 8.804 0.621 RESID 24 (G): N 112.542 112.542 113.576 -1.034 RESID 24 (G): C 173.486 173.486 173.994 -0.508 RESID 24 (G): CA 46.342 46.342 46.750 -0.408 RESID 24 (G): H 8.879 8.879 8.583 0.296 RESID 25 (D): N 125.117 125.117 120.276 4.841 RESID 25 (D): HA 4.283 4.283 4.982 -0.699 RESID 25 (D): C 179.177 179.177 175.388 3.789 RESID 25 (D): CA 55.114 55.114 52.926 2.188 RESID 25 (D): CB 41.736 41.736 42.794 -1.058 RESID 25 (D): H 8.423 8.423 7.957 0.466 RESID 26 (K): N 131.175 131.175 118.254 12.921 RESID 26 (K): HA 4.196 4.196 4.799 -0.603 RESID 26 (K): C 176.638 176.638 176.374 0.264 RESID 26 (K): CA 57.968 57.968 56.952 1.016 RESID 26 (K): CB 31.223 31.223 33.935 -2.712 RESID 26 (K): H 9.247 9.247 8.666 0.581 RESID 27 (F): N 118.593 118.593 119.285 -0.692 RESID 27 (F): HA 4.699 4.699 5.192 -0.493 RESID 27 (F): C 173.452 173.452 174.222 -0.770 RESID 27 (F): CA 56.032 56.032 57.764 -1.732 RESID 27 (F): CB 39.091 39.091 41.355 -2.264 RESID 27 (F): H 9.335 9.335 9.262 0.073 RESID 28 (K): N 113.854 113.854 119.749 -5.895 RESID 28 (K): HA 5.004 5.004 5.372 -0.368 RESID 28 (K): C 174.468 174.468 175.352 -0.884 RESID 28 (K): CA 55.287 55.287 55.161 0.126 RESID 28 (K): CB 39.018 39.018 37.181 1.837 RESID 28 (K): H 6.985 6.985 7.544 -0.559 RESID 29 (L): N 124.858 124.858 125.753 -0.895 RESID 29 (L): HA 5.013 5.013 4.867 0.146 RESID 29 (L): C 175.791 175.791 176.510 -0.719 RESID 29 (L): CA 52.599 52.599 53.445 -0.846 RESID 29 (L): CB 43.557 43.557 41.903 1.654 RESID 29 (L): H 9.454 9.454 9.139 0.315 RESID 30 (N): N 122.896 122.896 122.623 0.273 RESID 30 (N): HA 4.578 4.578 5.177 -0.599 RESID 30 (N): C 174.969 174.969 176.698 -1.729 RESID 30 (N): CA 51.098 51.098 52.050 -0.952 RESID 30 (N): CB 37.358 37.358 39.653 -2.295 RESID 30 (N): H 9.560 9.560 8.151 1.409 RESID 31 (K): N 115.136 115.136 119.797 -4.661 RESID 31 (K): HA 3.870 3.870 3.849 0.021 RESID 31 (K): C 177.992 177.992 178.622 -0.630 RESID 31 (K): CA 61.035 61.035 60.734 0.301 RESID 31 (K): CB 32.205 32.205 31.911 0.294 RESID 31 (K): H 8.204 8.204 8.666 -0.462 RESID 32 (S): N 113.755 113.755 114.313 -0.558 RESID 32 (S): HA 3.939 3.939 4.068 -0.129 RESID 32 (S): C 177.484 177.484 176.241 1.243 RESID 32 (S): CA 61.374 61.374 61.808 -0.434 RESID 32 (S): CB 62.733 62.733 62.885 -0.152 RESID 32 (S): H 7.575 7.575 8.184 -0.609 RESID 33 (E): N 122.657 122.657 122.200 0.457 RESID 33 (E): HA 3.913 3.913 4.044 -0.131 RESID 33 (E): C 178.560 178.560 178.982 -0.422 RESID 33 (E): CA 58.842 58.842 58.907 -0.065 RESID 33 (E): CB 31.199 31.199 29.758 1.441 RESID 33 (E): H 8.608 8.608 7.673 0.935 RESID 34 (L): N 117.375 117.375 121.364 -3.989 RESID 34 (L): HA 3.805 3.805 3.887 -0.082 RESID 34 (L): C 177.693 177.693 178.426 -0.733 RESID 34 (L): CA 57.776 57.776 58.360 -0.584 RESID 34 (L): CB 41.697 41.697 41.811 -0.114 RESID 34 (L): H 8.859 8.859 8.763 0.096 RESID 35 (K): N 117.418 117.418 118.771 -1.353 RESID 35 (K): HA 3.526 3.526 3.241 0.285 RESID 35 (K): C 179.129 179.129 178.618 0.511 RESID 35 (K): CA 60.166 60.166 60.089 0.077 RESID 35 (K): CB 31.759 31.759 31.674 0.085 RESID 35 (K): H 7.901 7.901 8.214 -0.313 RESID 36 (E): N 120.491 120.491 119.948 0.543 RESID 36 (E): HA 3.719 3.719 4.041 -0.322 RESID 36 (E): C 176.354 176.354 179.265 -2.911 RESID 36 (E): CA 59.969 59.969 59.163 0.806 RESID 36 (E): CB 29.393 29.393 29.762 -0.369 RESID 36 (E): H 7.619 7.619 7.589 0.030 RESID 37 (L): N 120.058 120.058 121.276 -1.218 RESID 37 (L): HA 2.425 2.425 3.140 -0.715 RESID 37 (L): C 179.412 179.412 178.691 0.721 RESID 37 (L): CA 59.437 59.437 57.725 1.712 RESID 37 (L): CB 41.804 41.804 41.841 -0.037 RESID 37 (L): H 7.762 7.762 8.408 -0.646 RESID 38 (L): N 116.987 116.987 119.513 -2.526 RESID 38 (L): HA 3.665 3.665 4.168 -0.503 RESID 38 (L): C 178.279 178.279 179.495 -1.216 RESID 38 (L): CA 58.678 58.678 58.206 0.471 RESID 38 (L): CB 42.314 42.314 41.064 1.250 RESID 38 (L): H 8.532 8.532 8.467 0.065 RESID 39 (T): N 108.650 108.650 111.753 -3.103 RESID 39 (T): HA 3.693 3.693 4.115 -0.422 RESID 39 (T): C 176.231 176.231 176.586 -0.355 RESID 39 (T): CA 65.997 65.997 66.040 -0.042 RESID 39 (T): CB 69.618 69.618 68.785 0.832 RESID 39 (T): H 7.883 7.883 8.647 -0.764 RESID 40 (R): N 115.482 115.482 119.076 -3.594 RESID 40 (R): HA 4.152 4.152 4.325 -0.173 RESID 40 (R): C 178.520 178.520 177.524 0.996 RESID 40 (R): CA 58.035 58.035 58.007 0.028 RESID 40 (R): CB 31.245 31.245 30.917 0.328 RESID 40 (R): H 8.015 8.015 7.922 0.093 RESID 41 (E): N 112.106 112.106 116.826 -4.720 RESID 41 (E): HA 4.834 4.834 4.469 0.365 RESID 41 (E): C 177.856 177.856 176.390 1.466 RESID 41 (E): CA 55.198 55.198 55.351 -0.153 RESID 41 (E): CB 30.321 30.321 30.726 -0.405 RESID 41 (E): H 8.463 8.463 8.260 0.203 RESID 42 (L): N 119.287 119.287 120.391 -1.104 RESID 42 (L): HA 5.052 5.052 4.805 0.247 RESID 42 (L): C 174.457 174.457 174.236 0.221 RESID 42 (L): CA 52.838 52.838 53.600 -0.762 RESID 42 (L): CB 44.083 44.083 42.510 1.573 RESID 42 (L): H 7.688 7.688 7.388 0.300 RESID 43 (P): HA 4.204 4.204 4.447 -0.243 RESID 43 (P): C 179.969 179.969 178.750 1.219 RESID 43 (P): CA 65.689 65.689 65.684 0.005 RESID 43 (P): CB 30.827 30.827 32.028 -1.201 RESID 44 (S): N 114.352 114.352 113.338 1.014 RESID 44 (S): HA 4.093 4.093 4.287 -0.194 RESID 44 (S): C 175.709 175.709 176.408 -0.699 RESID 44 (S): CA 60.793 60.793 60.735 0.058 RESID 44 (S): CB 62.400 62.400 62.700 -0.300 RESID 44 (S): H 8.674 8.674 8.225 0.449 RESID 45 (F): N 121.558 121.558 122.142 -0.584 RESID 45 (F): HA 4.152 4.152 4.288 -0.136 RESID 45 (F): C 176.441 176.441 177.179 -0.738 RESID 45 (F): CA 60.334 60.334 60.950 -0.616 RESID 45 (F): CB 39.789 39.789 39.110 0.679 RESID 45 (F): H 7.952 7.952 8.254 -0.302 RESID 46 (L): N 117.590 117.590 115.124 2.466 RESID 46 (L): HA 3.836 3.836 4.276 -0.440 RESID 46 (L): C 178.236 178.236 179.159 -0.923 RESID 46 (L): CA 56.144 56.144 54.962 1.182 RESID 46 (L): CB 42.516 42.516 41.855 0.661 RESID 46 (L): H 7.906 7.906 8.163 -0.257 RESID 47 (G): N 104.817 104.817 109.412 -4.595 RESID 47 (G): C 174.665 174.665 175.546 -0.881 RESID 47 (G): CA 45.985 45.985 46.721 -0.736 RESID 47 (G): H 7.646 7.646 7.921 -0.275 RESID 48 (K): N 120.422 120.422 118.359 2.063 RESID 48 (K): HA 4.152 4.152 4.156 -0.004 RESID 48 (K): C 177.029 177.029 176.787 0.242 RESID 48 (K): CA 56.480 56.480 57.489 -1.009 RESID 48 (K): CB 32.252 32.252 32.969 -0.717 RESID 48 (K): H 8.400 8.400 7.251 1.149 RESID 49 (R): N 119.815 119.815 119.336 0.479 RESID 49 (R): HA 4.303 4.303 4.477 -0.174 RESID 49 (R): C 175.183 175.183 173.957 1.226 RESID 49 (R): CA 55.699 55.699 55.327 0.372 RESID 49 (R): CB 29.507 29.507 31.309 -1.802 RESID 49 (R): H 7.801 7.801 7.313 0.488 RESID 50 (T): N 110.525 110.525 114.789 -4.264 RESID 50 (T): HA 4.091 4.091 4.300 -0.209 RESID 50 (T): C 174.108 174.108 173.919 0.189 RESID 50 (T): CA 61.579 61.579 61.427 0.152 RESID 50 (T): CB 69.136 69.136 68.936 0.200 RESID 50 (T): H 7.808 7.808 7.906 -0.098 RESID 51 (D): N 121.073 121.073 125.395 -4.322 RESID 51 (D): HA 4.560 4.560 4.768 -0.208 RESID 51 (D): C 175.715 175.715 175.980 -0.265 RESID 51 (D): CA 53.054 53.054 53.150 -0.096 RESID 51 (D): CB 41.811 41.811 43.492 -1.681 RESID 51 (D): H 7.924 7.924 7.763 0.161 RESID 52 (E): N 120.418 120.418 123.827 -3.409 RESID 52 (E): HA 4.042 4.042 4.266 -0.224 RESID 52 (E): C 178.726 178.726 178.130 0.596 RESID 52 (E): CA 59.560 59.560 60.255 -0.695 RESID 52 (E): CB 29.384 29.384 29.759 -0.375 RESID 52 (E): H 8.515 8.515 9.070 -0.555 RESID 53 (A): N 120.807 120.807 120.922 -0.115 RESID 53 (A): HA 4.036 4.036 4.179 -0.143 RESID 53 (A): C 180.416 180.416 179.221 1.195 RESID 53 (A): CA 55.141 55.141 54.820 0.321 RESID 53 (A): CB 17.944 17.944 18.092 -0.148 RESID 53 (A): H 8.242 8.242 8.538 -0.296 RESID 54 (A): N 121.069 121.069 122.328 -1.259 RESID 54 (A): HA 3.927 3.927 4.017 -0.090 RESID 54 (A): C 180.846 180.846 179.598 1.248 RESID 54 (A): CA 54.977 54.977 54.751 0.226 RESID 54 (A): CB 18.337 18.337 18.085 0.252 RESID 54 (A): H 7.874 7.874 7.678 0.196 RESID 55 (F): N 118.066 118.066 118.489 -0.423 RESID 55 (F): HA 3.967 3.967 4.113 -0.146 RESID 55 (F): C 177.160 177.160 177.845 -0.685 RESID 55 (F): CA 62.029 62.029 62.131 -0.102 RESID 55 (F): CB 38.832 38.832 38.402 0.430 RESID 55 (F): H 8.013 8.013 8.375 -0.362 RESID 56 (Q): N 118.474 118.474 119.502 -1.028 RESID 56 (Q): HA 3.740 3.740 4.002 -0.262 RESID 56 (Q): C 178.531 178.531 178.273 0.258 RESID 56 (Q): CA 58.832 58.832 59.119 -0.287 RESID 56 (Q): CB 27.854 27.854 28.215 -0.361 RESID 56 (Q): H 8.265 8.265 8.534 -0.269 RESID 57 (K): N 119.207 119.207 119.812 -0.605 RESID 57 (K): HA 3.853 3.853 4.069 -0.216 RESID 57 (K): C 178.458 178.458 179.093 -0.635 RESID 57 (K): CA 59.077 59.077 59.096 -0.019 RESID 57 (K): CB 32.134 32.134 32.073 0.061 RESID 57 (K): H 7.622 7.622 8.202 -0.580 RESID 58 (L): N 119.398 119.398 121.868 -2.470 RESID 58 (L): HA 3.905 3.905 3.934 -0.029 RESID 58 (L): C 178.444 178.444 178.378 0.066 RESID 58 (L): CA 58.121 58.121 57.797 0.324 RESID 58 (L): CB 41.654 41.654 41.657 -0.003 RESID 58 (L): H 7.504 7.504 8.323 -0.819 RESID 59 (M): N 116.434 116.434 119.832 -3.398 RESID 59 (M): HA 3.614 3.614 3.910 -0.296 RESID 59 (M): C 177.513 177.513 178.068 -0.555 RESID 59 (M): CA 58.765 58.765 58.668 0.097 RESID 59 (M): CB 31.060 31.060 31.509 -0.450 RESID 59 (M): H 8.049 8.049 8.736 -0.687 RESID 60 (S): N 111.447 111.447 114.141 -2.694 RESID 60 (S): HA 4.066 4.066 4.129 -0.063 RESID 60 (S): C 175.986 175.986 176.379 -0.393 RESID 60 (S): CA 61.416 61.416 61.104 0.312 RESID 60 (S): CB 62.945 62.945 62.690 0.255 RESID 60 (S): H 7.839 7.839 7.928 -0.089 RESID 61 (N): N 117.559 117.559 118.606 -1.047 RESID 61 (N): HA 4.350 4.350 4.613 -0.263 RESID 61 (N): C 176.377 176.377 177.581 -1.204 RESID 61 (N): CA 55.003 55.003 55.407 -0.404 RESID 61 (N): CB 38.873 38.873 38.860 0.013 RESID 61 (N): H 7.615 7.615 7.748 -0.133 RESID 62 (L): N 117.926 117.926 118.174 -0.248 RESID 62 (L): HA 4.028 4.028 4.213 -0.185 RESID 62 (L): C 178.394 178.394 177.539 0.855 RESID 62 (L): CA 56.997 56.997 56.814 0.183 RESID 62 (L): CB 43.402 43.402 42.084 1.319 RESID 62 (L): H 7.719 7.719 8.063 -0.344 RESID 63 (D): N 115.899 115.899 119.125 -3.226 RESID 63 (D): HA 4.568 4.568 4.894 -0.326 RESID 63 (D): C 176.866 176.866 176.326 0.540 RESID 63 (D): CA 52.740 52.740 53.809 -1.069 RESID 63 (D): CB 39.486 39.486 40.065 -0.579 RESID 63 (D): H 7.707 7.707 8.348 -0.641 RESID 64 (S): N 121.158 121.158 123.326 -2.168 RESID 64 (S): HA 4.080 4.080 4.394 -0.314 RESID 64 (S): C 175.780 175.780 175.258 0.522 RESID 64 (S): CA 60.698 60.698 60.387 0.311 RESID 64 (S): CB 63.034 63.034 63.413 -0.379 RESID 64 (S): H 8.034 8.034 8.921 -0.887 RESID 65 (N): N 115.443 115.443 118.974 -3.531 RESID 65 (N): HA 4.664 4.664 4.680 -0.016 RESID 65 (N): C 174.775 174.775 175.122 -0.347 RESID 65 (N): CA 51.999 51.999 53.342 -1.343 RESID 65 (N): CB 37.171 37.171 39.146 -1.975 RESID 65 (N): H 8.055 8.055 8.128 -0.073 RESID 66 (R): N 114.242 114.242 117.233 -2.991 RESID 66 (R): HA 3.927 3.927 4.150 -0.223 RESID 66 (R): C 175.354 175.354 175.122 0.232 RESID 66 (R): CA 57.159 57.159 57.035 0.124 RESID 66 (R): CB 26.853 26.853 27.254 -0.401 RESID 66 (R): H 7.560 7.560 8.359 -0.799 RESID 67 (D): N 118.260 118.260 119.811 -1.551 RESID 67 (D): HA 4.602 4.602 4.741 -0.139 RESID 67 (D): C 177.143 177.143 176.137 1.006 RESID 67 (D): CA 53.019 53.019 53.111 -0.092 RESID 67 (D): CB 40.704 40.704 41.720 -1.016 RESID 67 (D): H 8.406 8.406 8.730 -0.324 RESID 68 (N): N 115.091 115.091 115.054 0.037 RESID 68 (N): HA 3.979 3.979 4.356 -0.377 RESID 68 (N): C 173.046 173.046 173.394 -0.348 RESID 68 (N): CA 55.337 55.337 54.828 0.509 RESID 68 (N): CB 37.890 37.890 38.121 -0.231 RESID 68 (N): H 10.021 10.021 8.915 1.106 RESID 69 (E): N 115.671 115.671 116.969 -1.298 RESID 69 (E): HA 4.698 4.698 5.047 -0.349 RESID 69 (E): C 175.335 175.335 175.114 0.221 RESID 69 (E): CA 54.871 54.871 54.918 -0.047 RESID 69 (E): CB 35.633 35.633 33.285 2.348 RESID 69 (E): H 7.724 7.724 7.834 -0.110 RESID 70 (V): N 124.606 124.606 126.281 -1.675 RESID 70 (V): HA 5.135 5.135 4.332 0.803 RESID 70 (V): C 175.876 175.876 176.086 -0.210 RESID 70 (V): CA 61.142 61.142 62.957 -1.815 RESID 70 (V): CB 33.557 33.557 32.371 1.186 RESID 70 (V): H 9.814 9.814 8.849 0.965 RESID 71 (D): N 127.612 127.612 128.057 -0.445 RESID 71 (D): HA 5.025 5.025 5.427 -0.402 RESID 71 (D): C 175.018 175.018 177.532 -2.514 RESID 71 (D): CA 52.561 52.561 53.040 -0.479 RESID 71 (D): CB 41.979 41.979 43.245 -1.266 RESID 71 (D): H 8.896 8.896 9.563 -0.667 RESID 72 (F): N 117.738 117.738 118.488 -0.750 RESID 72 (F): C 177.390 177.390 177.773 -0.383 RESID 72 (F): CA 63.026 63.026 62.797 0.229 RESID 72 (F): CB 39.228 39.228 38.886 0.342 RESID 72 (F): H 8.993 8.993 8.365 0.628 RESID 73 (Q): N 120.479 120.479 118.272 2.207 RESID 73 (Q): HA 3.804 3.804 3.929 -0.125 RESID 73 (Q): C 178.583 178.583 178.208 0.375 RESID 73 (Q): CA 60.060 60.060 59.349 0.711 RESID 73 (Q): CB 27.828 27.828 28.597 -0.769 RESID 73 (Q): H 8.246 8.246 9.332 -1.086 RESID 74 (E): N 120.179 120.179 119.129 1.050 RESID 74 (E): HA 3.844 3.844 4.023 -0.179 RESID 74 (E): C 180.584 180.584 179.207 1.377 RESID 74 (E): CA 59.013 59.013 59.212 -0.199 RESID 74 (E): CB 30.406 30.406 29.621 0.785 RESID 74 (E): H 8.782 8.782 9.140 -0.358 RESID 75 (Y): N 122.109 122.109 120.261 1.848 RESID 75 (Y): HA 4.012 4.012 4.358 -0.346 RESID 75 (Y): C 175.383 175.383 177.312 -1.929 RESID 75 (Y): CA 60.223 60.223 60.050 0.173 RESID 75 (Y): CB 38.790 38.790 37.915 0.875 RESID 75 (Y): H 8.619 8.619 8.539 0.080 RESID 76 (S): N 117.790 117.790 114.772 3.018 RESID 76 (S): HA 3.326 3.326 3.366 -0.040 RESID 76 (S): C 176.930 176.930 176.464 0.466 RESID 76 (S): CA 62.377 62.377 60.967 1.410 RESID 76 (S): CB 62.573 62.573 62.377 0.196 RESID 76 (S): H 8.654 8.654 7.439 1.215 RESID 77 (V): N 123.033 123.033 121.818 1.215 RESID 77 (V): HA 3.579 3.579 3.830 -0.251 RESID 77 (V): C 178.969 178.969 178.053 0.916 RESID 77 (V): CA 66.096 66.096 65.858 0.239 RESID 77 (V): CB 31.977 31.977 30.730 1.247 RESID 77 (V): H 7.844 7.844 8.183 -0.339 RESID 78 (F): N 121.473 121.473 122.276 -0.803 RESID 78 (F): HA 4.348 4.348 4.182 0.166 RESID 78 (F): C 177.726 177.726 177.208 0.518 RESID 78 (F): CA 59.329 59.329 60.826 -1.497 RESID 78 (F): CB 38.544 38.544 38.648 -0.104 RESID 78 (F): H 7.439 7.439 7.740 -0.301 RESID 79 (L): N 118.574 118.574 117.814 0.760 RESID 79 (L): HA 3.230 3.230 3.304 -0.074 RESID 79 (L): C 178.837 178.837 178.826 0.011 RESID 79 (L): CA 57.730 57.730 57.878 -0.148 RESID 79 (L): CB 40.452 40.452 41.011 -0.559 RESID 79 (L): H 8.298 8.298 8.357 -0.059 RESID 80 (S): N 112.827 112.827 115.494 -2.667 RESID 80 (S): HA 3.978 3.978 4.020 -0.042 RESID 80 (S): C 175.796 175.796 176.515 -0.719 RESID 80 (S): CA 62.278 62.278 61.608 0.670 RESID 80 (S): CB 63.148 63.148 62.679 0.469 RESID 80 (S): H 7.728 7.728 8.336 -0.608 RESID 81 (S): N 117.584 117.584 120.030 -2.446 RESID 81 (S): HA 4.151 4.151 4.177 -0.026 RESID 81 (S): C 176.761 176.761 176.597 0.164 RESID 81 (S): CA 61.673 61.673 62.249 -0.576 RESID 81 (S): CB 62.441 62.441 62.800 -0.359 RESID 81 (S): H 7.703 7.703 7.770 -0.067 RESID 82 (I): N 122.194 122.194 121.438 0.756 RESID 82 (I): HA 3.648 3.648 3.658 -0.010 RESID 82 (I): C 178.743 178.743 177.409 1.334 RESID 82 (I): CA 64.149 64.149 65.640 -1.491 RESID 82 (I): CB 36.725 36.725 37.330 -0.605 RESID 82 (I): H 7.490 7.490 7.965 -0.475 RESID 83 (A): N 123.288 123.288 121.622 1.666 RESID 83 (A): HA 3.814 3.814 3.966 -0.152 RESID 83 (A): C 179.019 179.019 179.824 -0.805 RESID 83 (A): CA 55.527 55.527 54.973 0.554 RESID 83 (A): CB 17.649 17.649 18.168 -0.519 RESID 83 (A): H 8.190 8.190 7.485 0.705 RESID 84 (M): N 114.549 114.549 118.830 -4.281 RESID 84 (M): HA 4.660 4.660 3.980 0.680 RESID 84 (M): C 174.776 174.776 178.564 -3.788 RESID 84 (M): CA 58.603 58.603 59.480 -0.877 RESID 84 (M): CB 37.147 37.147 32.601 4.546 RESID 84 (M): H 8.060 8.060 8.367 -0.307 RESID 85 (M): N 114.638 114.638 118.261 -3.623 RESID 85 (M): HA 4.079 4.079 4.158 -0.079 RESID 85 (M): C 178.153 178.153 179.289 -1.136 RESID 85 (M): CA 58.444 58.444 57.312 1.133 RESID 85 (M): CB 32.523 32.523 30.796 1.727 RESID 85 (M): H 8.097 8.097 8.552 -0.455 RESID 86 (S): N 114.719 114.719 115.114 -0.395 RESID 86 (S): HA 4.184 4.184 4.210 -0.026 RESID 86 (S): C 176.656 176.656 177.050 -0.394 RESID 86 (S): CA 60.867 60.867 62.222 -1.355 RESID 86 (S): CB 63.250 63.250 63.076 0.174 RESID 86 (S): H 8.119 8.119 8.819 -0.700 RESID 87 (N): N 119.754 119.754 119.418 0.336 RESID 87 (N): HA 4.578 4.578 4.749 -0.171 RESID 87 (N): C 176.062 176.062 177.709 -1.647 RESID 87 (N): CA 56.176 56.176 55.743 0.433 RESID 87 (N): CB 38.748 38.748 39.047 -0.298 RESID 87 (N): H 8.328 8.328 7.789 0.539 RESID 88 (E): N 117.928 117.928 120.934 -3.006 RESID 88 (E): HA 3.739 3.739 4.410 -0.671 RESID 88 (E): C 177.870 177.870 178.986 -1.116 RESID 88 (E): CA 58.932 58.932 59.011 -0.079 RESID 88 (E): CB 29.281 29.281 29.588 -0.307 RESID 88 (E): H 7.747 7.747 8.671 -0.924 RESID 89 (F): N 116.133 116.133 120.186 -4.053 RESID 89 (F): HA 4.169 4.169 4.356 -0.187 RESID 89 (F): C 176.404 176.404 176.328 0.076 RESID 89 (F): CA 59.056 59.056 59.355 -0.299 RESID 89 (F): CB 38.842 38.842 39.413 -0.571 RESID 89 (F): H 7.465 7.465 8.273 -0.808 RESID 90 (F): N 119.130 119.130 120.193 -1.063 RESID 90 (F): HA 4.055 4.055 4.077 -0.022 RESID 90 (F): C 176.420 176.420 176.410 0.010 RESID 90 (F): CA 59.770 59.770 60.366 -0.596 RESID 90 (F): CB 39.313 39.313 39.239 0.074 RESID 90 (F): H 7.537 7.537 7.722 -0.185 RESID 91 (E): N 118.971 118.971 117.846 1.125 RESID 91 (E): HA 3.740 3.740 4.098 -0.358 RESID 91 (E): C 176.491 176.491 177.269 -0.778 RESID 91 (E): CA 57.231 57.231 57.519 -0.288 RESID 91 (E): CB 30.048 30.048 30.141 -0.093 RESID 91 (E): H 7.938 7.938 8.105 -0.167 RESID 92 (G): N 105.912 105.912 104.877 1.035 RESID 92 (G): C 173.288 173.288 173.944 -0.656 RESID 92 (G): CA 45.064 45.064 44.718 0.346 RESID 92 (G): H 7.201 7.201 7.473 -0.272 RESID 93 (F): N 118.877 118.877 120.026 -1.149 RESID 93 (F): C 174.128 174.128 173.120 1.008 RESID 93 (F): CA 56.209 56.209 56.067 0.142 RESID 93 (F): CB 38.770 38.770 41.489 -2.719 RESID 93 (F): H 7.844 7.844 7.553 0.291 RESID 94 (P): HA 4.206 4.206 4.822 -0.616 RESID 94 (P): C 176.669 176.669 175.796 0.873 RESID 94 (P): CA 63.701 63.701 63.087 0.614 RESID 94 (P): CB 31.836 31.836 31.132 0.704 RESID 95 (D): N 118.031 118.031 124.246 -6.215 RESID 95 (D): HA 4.407 4.407 4.858 -0.451 RESID 95 (D): C 176.139 176.139 176.586 -0.447 RESID 95 (D): CA 54.481 54.481 54.131 0.350 RESID 95 (D): CB 41.021 41.021 42.844 -1.823 RESID 95 (D): H 8.144 8.144 9.587 -1.443 RESID 96 (K): N 119.472 119.472 117.695 1.777 RESID 96 (K): HA 4.137 4.137 4.322 -0.185 RESID 96 (K): C 176.212 176.212 176.801 -0.589 RESID 96 (K): CA 56.179 56.179 56.980 -0.800 RESID 96 (K): CB 32.783 32.783 32.594 0.189 RESID 96 (K): H 7.980 7.980 7.837 0.143 RESID 97 (Q): N 120.185 120.185 119.741 0.444 RESID 97 (Q): HA 4.421 4.421 4.580 -0.159 RESID 97 (Q): C 173.700 173.700 174.948 -1.248 RESID 97 (Q): CA 53.803 53.803 53.194 0.609 RESID 97 (Q): CB 28.732 28.732 27.849 0.883 RESID 97 (Q): H 8.007 8.007 7.709 0.298 RESID 98 (P): HA 4.243 4.243 4.390 -0.147 RESID 98 (P): C 176.605 176.605 177.850 -1.245 RESID 98 (P): CA 63.014 63.014 63.647 -0.633 RESID 98 (P): CB 31.937 31.937 32.173 -0.236 RESID 99 (R): N 120.677 120.677 114.492 6.185 RESID 99 (R): HA 4.145 4.145 3.801 0.344 RESID 99 (R): C 176.053 176.053 177.247 -1.194 RESID 99 (R): CA 55.972 55.972 59.304 -3.332 RESID 99 (R): CB 30.894 30.894 28.186 2.708 RESID 99 (R): H 8.254 8.254 8.309 -0.055 RESID 100 (K): N 122.775 122.775 121.108 1.667 RESID 100 (K): HA 4.144 4.144 4.113 0.031 RESID 100 (K): C 175.376 175.376 176.125 -0.749 RESID 100 (K): CA 56.396 56.396 57.970 -1.574 RESID 100 (K): CB 33.289 33.289 32.846 0.443 RESID 100 (K): H 8.230 8.230 8.182 0.048 N HA C CA CB H RESID 3 (S): 2.937 ----- -1.869 -1.465 1.330 1.399 RESID 4 (P): ----- ----- 0.743 -0.138 0.281 ----- RESID 5 (L): -0.942 0.055 -0.020 0.093 0.859 0.427 RESID 6 (E): 1.452 -0.197 1.502 0.990 0.803 -0.866 RESID 7 (K): -0.823 -0.257 0.327 1.690 0.231 0.384 RESID 8 (A): 0.554 -0.235 0.102 0.629 0.148 0.897 RESID 9 (L): 1.428 -0.069 0.101 1.038 0.283 -0.062 RESID 10 (D): -1.152 -0.067 1.168 0.590 -0.014 -0.263 RESID 11 (V): 1.018 -0.089 2.443 0.514 0.305 0.476 RESID 12 (M): 3.624 -0.702 0.455 1.926 0.023 0.709 RESID 13 (V): -1.676 -0.143 -1.246 0.681 2.715 0.244 RESID 14 (S): -0.399 -0.736 1.630 0.652 -0.448 1.102 RESID 15 (T): 0.443 0.095 -1.859 2.022 -0.036 0.286 RESID 16 (F): -4.840 -0.420 -0.348 0.544 0.806 -0.794 RESID 17 (H): -3.856 0.469 -0.831 -2.422 0.599 -1.134 RESID 18 (K): 1.083 -0.293 -0.793 -0.348 -0.192 -0.007 RESID 19 (Y): -3.115 -0.253 -1.129 -0.112 0.734 -0.861 RESID 20 (S): -1.041 -1.173 0.721 2.350 -2.172 0.241 RESID 21 (G): 0.415 ----- -1.124 0.657 ----- -0.177 RESID 22 (K): 1.695 -0.581 0.750 3.071 -0.943 -1.073 RESID 23 (E): -3.354 0.026 0.426 -0.797 2.224 0.621 RESID 24 (G): -1.034 ----- -0.508 -0.408 ----- 0.296 RESID 25 (D): 4.841 -0.699 3.789 2.188 -1.058 0.466 RESID 26 (K): 12.921 -0.603 0.264 1.016 -2.712 0.581 RESID 27 (F): -0.692 -0.493 -0.770 -1.732 -2.264 0.073 RESID 28 (K): -5.895 -0.368 -0.884 0.126 1.837 -0.559 RESID 29 (L): -0.895 0.146 -0.719 -0.846 1.654 0.315 RESID 30 (N): 0.273 -0.599 -1.729 -0.952 -2.295 1.409 RESID 31 (K): -4.661 0.021 -0.630 0.301 0.294 -0.462 RESID 32 (S): -0.558 -0.129 1.243 -0.434 -0.152 -0.609 RESID 33 (E): 0.457 -0.131 -0.422 -0.065 1.441 0.935 RESID 34 (L): -3.989 -0.082 -0.733 -0.584 -0.114 0.096 RESID 35 (K): -1.353 0.285 0.511 0.077 0.085 -0.313 RESID 36 (E): 0.543 -0.322 -2.911 0.806 -0.369 0.030 RESID 37 (L): -1.218 -0.715 0.721 1.712 -0.037 -0.646 RESID 38 (L): -2.526 -0.503 -1.216 0.471 1.250 0.065 RESID 39 (T): -3.103 -0.422 -0.355 -0.042 0.832 -0.764 RESID 40 (R): -3.594 -0.173 0.996 0.028 0.328 0.093 RESID 41 (E): -4.720 0.365 1.466 -0.153 -0.405 0.203 RESID 42 (L): -1.104 0.247 0.221 -0.762 1.573 0.300 RESID 43 (P): ----- -0.243 1.219 0.005 -1.201 ----- RESID 44 (S): 1.014 -0.194 -0.699 0.058 -0.300 0.449 RESID 45 (F): -0.584 -0.136 -0.738 -0.616 0.679 -0.302 RESID 46 (L): 2.466 -0.440 -0.923 1.182 0.661 -0.257 RESID 47 (G): -4.595 ----- -0.881 -0.736 ----- -0.275 RESID 48 (K): 2.063 -0.004 0.242 -1.009 -0.717 1.149 RESID 49 (R): 0.479 -0.174 1.226 0.372 -1.802 0.488 RESID 50 (T): -4.264 -0.209 0.189 0.152 0.200 -0.098 RESID 51 (D): -4.322 -0.208 -0.265 -0.096 -1.681 0.161 RESID 52 (E): -3.409 -0.224 0.596 -0.695 -0.375 -0.555 RESID 53 (A): -0.115 -0.143 1.195 0.321 -0.148 -0.296 RESID 54 (A): -1.259 -0.090 1.248 0.226 0.252 0.196 RESID 55 (F): -0.423 -0.146 -0.685 -0.102 0.430 -0.362 RESID 56 (Q): -1.028 -0.262 0.258 -0.287 -0.361 -0.269 RESID 57 (K): -0.605 -0.216 -0.635 -0.019 0.061 -0.580 RESID 58 (L): -2.470 -0.029 0.066 0.324 -0.003 -0.819 RESID 59 (M): -3.398 -0.296 -0.555 0.097 -0.450 -0.687 RESID 60 (S): -2.694 -0.063 -0.393 0.312 0.255 -0.089 RESID 61 (N): -1.047 -0.263 -1.204 -0.404 0.013 -0.133 RESID 62 (L): -0.248 -0.185 0.855 0.183 1.319 -0.344 RESID 63 (D): -3.226 -0.326 0.540 -1.069 -0.579 -0.641 RESID 64 (S): -2.168 -0.314 0.522 0.311 -0.379 -0.887 RESID 65 (N): -3.531 -0.016 -0.347 -1.343 -1.975 -0.073 RESID 66 (R): -2.991 -0.223 0.232 0.124 -0.401 -0.799 RESID 67 (D): -1.551 -0.139 1.006 -0.092 -1.016 -0.324 RESID 68 (N): 0.037 -0.377 -0.348 0.509 -0.231 1.106 RESID 69 (E): -1.298 -0.349 0.221 -0.047 2.348 -0.110 RESID 70 (V): -1.675 0.803 -0.210 -1.815 1.186 0.965 RESID 71 (D): -0.445 -0.402 -2.514 -0.479 -1.266 -0.667 RESID 72 (F): -0.750 ----- -0.383 0.229 0.342 0.628 RESID 73 (Q): 2.207 -0.125 0.375 0.711 -0.769 -1.086 RESID 74 (E): 1.050 -0.179 1.377 -0.199 0.785 -0.358 RESID 75 (Y): 1.848 -0.346 -1.929 0.173 0.875 0.080 RESID 76 (S): 3.018 -0.040 0.466 1.410 0.196 1.215 RESID 77 (V): 1.215 -0.251 0.916 0.239 1.247 -0.339 RESID 78 (F): -0.803 0.166 0.518 -1.497 -0.104 -0.301 RESID 79 (L): 0.760 -0.074 0.011 -0.148 -0.559 -0.059 RESID 80 (S): -2.667 -0.042 -0.719 0.670 0.469 -0.608 RESID 81 (S): -2.446 -0.026 0.164 -0.576 -0.359 -0.067 RESID 82 (I): 0.756 -0.010 1.334 -1.491 -0.605 -0.475 RESID 83 (A): 1.666 -0.152 -0.805 0.554 -0.519 0.705 RESID 84 (M): -4.281 0.680 -3.788 -0.877 4.546 -0.307 RESID 85 (M): -3.623 -0.079 -1.136 1.133 1.727 -0.455 RESID 86 (S): -0.395 -0.026 -0.394 -1.355 0.174 -0.700 RESID 87 (N): 0.336 -0.171 -1.647 0.433 -0.298 0.539 RESID 88 (E): -3.006 -0.671 -1.116 -0.079 -0.307 -0.924 RESID 89 (F): -4.053 -0.187 0.076 -0.299 -0.571 -0.808 RESID 90 (F): -1.063 -0.022 0.010 -0.596 0.074 -0.185 RESID 91 (E): 1.125 -0.358 -0.778 -0.288 -0.093 -0.167 RESID 92 (G): 1.035 ----- -0.656 0.346 ----- -0.272 RESID 93 (F): -1.149 ----- 1.008 0.142 -2.719 0.291 RESID 94 (P): ----- -0.616 0.873 0.614 0.704 ----- RESID 95 (D): -6.215 -0.451 -0.447 0.350 -1.823 -1.443 RESID 96 (K): 1.777 -0.185 -0.589 -0.800 0.189 0.143 RESID 97 (Q): 0.444 -0.159 -1.248 0.609 0.883 0.298 RESID 98 (P): ----- -0.147 -1.245 -0.633 -0.236 ----- RESID 99 (R): 6.185 0.344 -1.194 -3.332 2.708 -0.055 RESID 100 (K): 1.667 0.031 -0.749 -1.574 0.443 0.048 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 94 Average Difference: 0.739 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 99 Average Difference: 0.174 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 99 Average Difference: 0.162 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 99 Average Difference: -0.022 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 95 Average Difference: -0.082 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 94 Average Difference: 0.060 +/- 0.605 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.606 -0.397 RESID 2 (A): C 173.983 173.983 177.728 -3.745 RESID 2 (A): CA 51.602 51.602 51.364 0.239 RESID 2 (A): CB 19.876 19.876 18.771 1.105 RESID 3 (S): N 121.630 121.630 116.796 4.834 RESID 3 (S): C 172.689 172.689 173.992 -1.303 RESID 3 (S): CA 56.943 56.943 60.081 -3.138 RESID 3 (S): CB 63.102 63.102 61.249 1.853 RESID 3 (S): H 9.907 9.907 8.032 1.875 RESID 4 (P): C 179.695 179.695 178.111 1.584 RESID 4 (P): CA 65.734 65.734 65.656 0.078 RESID 4 (P): CB 31.780 31.780 31.449 0.331 RESID 5 (L): N 118.522 118.522 118.488 0.034 RESID 5 (L): HA 4.031 4.031 3.982 0.049 RESID 5 (L): C 177.968 177.968 178.439 -0.471 RESID 5 (L): CA 57.648 57.648 58.220 -0.572 RESID 5 (L): CB 42.635 42.635 41.814 0.821 RESID 5 (L): H 8.277 8.277 7.634 0.643 RESID 6 (E): N 118.997 118.997 118.197 0.800 RESID 6 (E): HA 3.696 3.696 4.038 -0.342 RESID 6 (E): C 180.177 180.177 179.378 0.799 RESID 6 (E): CA 60.339 60.339 59.234 1.105 RESID 6 (E): CB 29.834 29.834 29.016 0.818 RESID 6 (E): H 8.130 8.130 8.120 0.010 RESID 7 (K): N 117.838 117.838 118.006 -0.168 RESID 7 (K): HA 3.996 3.996 4.156 -0.160 RESID 7 (K): C 178.764 178.764 178.750 0.014 RESID 7 (K): CA 59.356 59.356 58.236 1.120 RESID 7 (K): CB 32.159 32.159 31.682 0.477 RESID 7 (K): H 8.341 8.341 7.617 0.724 RESID 8 (A): N 122.327 122.327 121.845 0.482 RESID 8 (A): HA 3.979 3.979 4.263 -0.284 RESID 8 (A): C 179.482 179.482 179.320 0.162 RESID 8 (A): CA 55.168 55.168 54.352 0.816 RESID 8 (A): CB 18.294 18.294 18.099 0.195 RESID 8 (A): H 8.082 8.082 7.755 0.327 RESID 9 (L): N 118.212 118.212 118.917 -0.705 RESID 9 (L): HA 3.947 3.947 3.888 0.059 RESID 9 (L): C 178.844 178.844 178.726 0.118 RESID 9 (L): CA 58.209 58.209 57.572 0.637 RESID 9 (L): CB 41.616 41.616 41.125 0.491 RESID 9 (L): H 8.042 8.042 7.838 0.204 RESID 10 (D): N 117.997 117.997 119.070 -1.073 RESID 10 (D): HA 4.387 4.387 4.404 -0.017 RESID 10 (D): C 179.582 179.582 178.364 1.218 RESID 10 (D): CA 57.770 57.770 57.190 0.580 RESID 10 (D): CB 40.994 40.994 40.940 0.054 RESID 10 (D): H 7.587 7.587 7.633 -0.047 RESID 11 (V): N 120.702 120.702 119.936 0.766 RESID 11 (V): HA 3.737 3.737 3.694 0.043 RESID 11 (V): C 180.061 180.061 177.839 2.222 RESID 11 (V): CA 66.144 66.144 65.613 0.531 RESID 11 (V): CB 31.626 31.626 31.661 -0.035 RESID 11 (V): H 8.099 8.099 7.511 0.588 RESID 12 (M): N 123.185 123.185 120.667 2.518 RESID 12 (M): HA 3.921 3.921 4.349 -0.428 RESID 12 (M): C 178.871 178.871 178.227 0.644 RESID 12 (M): CA 60.784 60.784 58.008 2.776 RESID 12 (M): CB 32.579 32.579 31.886 0.693 RESID 12 (M): H 8.454 8.454 7.967 0.487 RESID 13 (V): N 118.900 118.900 119.364 -0.464 RESID 13 (V): HA 3.925 3.925 3.013 0.912 RESID 13 (V): C 177.712 177.712 177.781 -0.069 RESID 13 (V): CA 66.680 66.680 66.286 0.394 RESID 13 (V): CB 33.247 33.247 30.840 2.407 RESID 13 (V): H 8.117 8.117 7.723 0.394 RESID 14 (S): N 114.675 114.675 114.581 0.094 RESID 14 (S): HA 3.966 3.966 4.199 -0.233 RESID 14 (S): C 178.306 178.306 176.625 1.681 RESID 14 (S): CA 61.937 61.937 60.960 0.977 RESID 14 (S): CB 62.474 62.474 63.152 -0.678 RESID 14 (S): H 8.935 8.935 7.560 1.375 RESID 15 (T): N 117.582 117.582 120.544 -2.962 RESID 15 (T): HA 4.190 4.190 3.965 0.225 RESID 15 (T): C 174.459 174.459 175.868 -1.409 RESID 15 (T): CA 67.683 67.683 67.174 0.509 RESID 15 (T): CB 68.187 68.187 69.002 -0.815 RESID 15 (T): H 8.543 8.543 7.944 0.599 RESID 16 (F): N 118.606 118.606 122.518 -3.912 RESID 16 (F): HA 3.369 3.369 3.929 -0.560 RESID 16 (F): C 176.480 176.480 176.837 -0.357 RESID 16 (F): CA 62.481 62.481 62.095 0.386 RESID 16 (F): CB 39.236 39.236 39.077 0.159 RESID 16 (F): H 6.809 6.809 8.120 -1.311 RESID 17 (H): N 114.536 114.536 117.729 -3.193 RESID 17 (H): HA 4.726 4.726 4.023 0.703 RESID 17 (H): C 177.124 177.124 177.614 -0.490 RESID 17 (H): CA 57.727 57.727 58.279 -0.552 RESID 17 (H): CB 30.148 30.148 29.477 0.671 RESID 17 (H): H 6.955 6.955 7.566 -0.611 RESID 18 (K): N 120.739 120.739 119.785 0.954 RESID 18 (K): HA 3.718 3.718 3.882 -0.164 RESID 18 (K): C 177.006 177.006 177.769 -0.763 RESID 18 (K): CA 58.868 58.868 58.668 0.200 RESID 18 (K): CB 32.114 32.114 32.281 -0.167 RESID 18 (K): H 7.820 7.820 7.480 0.340 RESID 19 (Y): N 112.545 112.545 116.663 -4.118 RESID 19 (Y): HA 4.139 4.139 4.263 -0.124 RESID 19 (Y): C 176.218 176.218 177.811 -1.593 RESID 19 (Y): CA 59.898 59.898 60.769 -0.871 RESID 19 (Y): CB 40.457 40.457 38.943 1.514 RESID 19 (Y): H 6.730 6.730 7.534 -0.804 RESID 20 (S): N 113.404 113.404 114.602 -1.198 RESID 20 (S): HA 3.385 3.385 4.523 -1.138 RESID 20 (S): C 176.961 176.961 176.484 0.477 RESID 20 (S): CA 61.866 61.866 60.521 1.345 RESID 20 (S): CB 60.904 60.904 62.634 -1.730 RESID 20 (S): H 8.493 8.493 8.401 0.092 RESID 21 (G): N 109.001 109.001 108.916 0.085 RESID 21 (G): C 173.502 173.502 174.344 -0.842 RESID 21 (G): CA 45.539 45.539 45.164 0.374 RESID 21 (G): H 7.512 7.512 7.679 -0.167 RESID 22 (K): N 120.754 120.754 119.565 1.189 RESID 22 (K): HA 3.795 3.795 4.364 -0.569 RESID 22 (K): C 177.354 177.354 176.824 0.530 RESID 22 (K): CA 60.007 60.007 57.388 2.619 RESID 22 (K): CB 32.983 32.983 33.972 -0.989 RESID 22 (K): H 6.958 6.958 7.711 -0.753 RESID 23 (E): N 115.305 115.305 117.204 -1.899 RESID 23 (E): HA 4.458 4.458 4.518 -0.060 RESID 23 (E): C 176.733 176.733 175.638 1.095 RESID 23 (E): CA 54.435 54.435 55.087 -0.652 RESID 23 (E): CB 34.354 34.354 32.738 1.616 RESID 23 (E): H 9.425 9.425 8.963 0.462 RESID 24 (G): N 112.542 112.542 110.836 1.706 RESID 24 (G): C 173.486 173.486 173.826 -0.340 RESID 24 (G): CA 46.342 46.342 46.590 -0.248 RESID 24 (G): H 8.879 8.879 8.475 0.404 RESID 25 (D): N 125.117 125.117 122.591 2.526 RESID 25 (D): HA 4.283 4.283 4.758 -0.475 RESID 25 (D): C 179.177 179.177 176.922 2.255 RESID 25 (D): CA 55.114 55.114 53.495 1.619 RESID 25 (D): CB 41.736 41.736 41.933 -0.197 RESID 25 (D): H 8.423 8.423 8.176 0.247 RESID 26 (K): N 131.175 131.175 115.318 15.857 RESID 26 (K): HA 4.196 4.196 4.035 0.161 RESID 26 (K): C 176.638 176.638 174.636 2.002 RESID 26 (K): CA 57.968 57.968 58.152 -0.184 RESID 26 (K): CB 31.223 31.223 30.576 0.647 RESID 26 (K): H 9.247 9.247 7.876 1.371 RESID 27 (F): N 118.593 118.593 114.624 3.969 RESID 27 (F): HA 4.699 4.699 5.007 -0.308 RESID 27 (F): C 173.452 173.452 174.680 -1.228 RESID 27 (F): CA 56.032 56.032 57.409 -1.377 RESID 27 (F): CB 39.091 39.091 40.730 -1.639 RESID 27 (F): H 9.335 9.335 7.609 1.726 RESID 28 (K): N 113.854 113.854 119.350 -5.496 RESID 28 (K): HA 5.004 5.004 5.288 -0.284 RESID 28 (K): C 174.468 174.468 175.193 -0.725 RESID 28 (K): CA 55.287 55.287 55.219 0.068 RESID 28 (K): CB 39.018 39.018 37.531 1.487 RESID 28 (K): H 6.985 6.985 7.734 -0.749 RESID 29 (L): N 124.858 124.858 124.914 -0.056 RESID 29 (L): HA 5.013 5.013 5.092 -0.079 RESID 29 (L): C 175.791 175.791 176.789 -0.998 RESID 29 (L): CA 52.599 52.599 53.344 -0.745 RESID 29 (L): CB 43.557 43.557 42.228 1.329 RESID 29 (L): H 9.454 9.454 9.144 0.310 RESID 30 (N): N 122.896 122.896 122.620 0.276 RESID 30 (N): HA 4.578 4.578 5.089 -0.511 RESID 30 (N): C 174.969 174.969 176.420 -1.451 RESID 30 (N): CA 51.098 51.098 52.079 -0.981 RESID 30 (N): CB 37.358 37.358 39.564 -2.206 RESID 30 (N): H 9.560 9.560 8.286 1.274 RESID 31 (K): N 115.136 115.136 119.976 -4.840 RESID 31 (K): HA 3.870 3.870 3.846 0.024 RESID 31 (K): C 177.992 177.992 178.459 -0.467 RESID 31 (K): CA 61.035 61.035 60.697 0.338 RESID 31 (K): CB 32.205 32.205 32.144 0.061 RESID 31 (K): H 8.204 8.204 8.842 -0.638 RESID 32 (S): N 113.755 113.755 114.277 -0.522 RESID 32 (S): HA 3.939 3.939 4.054 -0.115 RESID 32 (S): C 177.484 177.484 176.366 1.118 RESID 32 (S): CA 61.374 61.374 61.673 -0.299 RESID 32 (S): CB 62.733 62.733 62.746 -0.013 RESID 32 (S): H 7.575 7.575 8.265 -0.690 RESID 33 (E): N 122.657 122.657 121.582 1.075 RESID 33 (E): HA 3.913 3.913 4.060 -0.147 RESID 33 (E): C 178.560 178.560 179.084 -0.524 RESID 33 (E): CA 58.842 58.842 58.814 0.028 RESID 33 (E): CB 31.199 31.199 29.696 1.503 RESID 33 (E): H 8.608 8.608 7.714 0.894 RESID 34 (L): N 117.375 117.375 121.736 -4.361 RESID 34 (L): HA 3.805 3.805 3.840 -0.035 RESID 34 (L): C 177.693 177.693 178.251 -0.558 RESID 34 (L): CA 57.776 57.776 58.563 -0.787 RESID 34 (L): CB 41.697 41.697 41.830 -0.133 RESID 34 (L): H 8.859 8.859 8.697 0.163 RESID 35 (K): N 117.418 117.418 118.616 -1.198 RESID 35 (K): HA 3.526 3.526 3.173 0.353 RESID 35 (K): C 179.129 179.129 179.011 0.118 RESID 35 (K): CA 60.166 60.166 59.842 0.324 RESID 35 (K): CB 31.759 31.759 31.613 0.146 RESID 35 (K): H 7.901 7.901 8.054 -0.153 RESID 36 (E): N 120.491 120.491 120.255 0.236 RESID 36 (E): HA 3.719 3.719 3.927 -0.208 RESID 36 (E): C 176.354 176.354 178.861 -2.507 RESID 36 (E): CA 59.969 59.969 59.068 0.901 RESID 36 (E): CB 29.393 29.393 29.597 -0.204 RESID 36 (E): H 7.619 7.619 7.528 0.091 RESID 37 (L): N 120.058 120.058 120.608 -0.550 RESID 37 (L): HA 2.425 2.425 2.974 -0.549 RESID 37 (L): C 179.412 179.412 178.676 0.736 RESID 37 (L): CA 59.437 59.437 57.566 1.871 RESID 37 (L): CB 41.804 41.804 41.709 0.095 RESID 37 (L): H 7.762 7.762 8.149 -0.387 RESID 38 (L): N 116.987 116.987 119.460 -2.473 RESID 38 (L): HA 3.665 3.665 4.109 -0.444 RESID 38 (L): C 178.279 178.279 179.664 -1.385 RESID 38 (L): CA 58.678 58.678 58.435 0.243 RESID 38 (L): CB 42.314 42.314 41.028 1.286 RESID 38 (L): H 8.532 8.532 8.427 0.105 RESID 39 (T): N 108.650 108.650 110.816 -2.166 RESID 39 (T): HA 3.693 3.693 4.014 -0.321 RESID 39 (T): C 176.231 176.231 176.981 -0.750 RESID 39 (T): CA 65.997 65.997 65.845 0.152 RESID 39 (T): CB 69.618 69.618 68.830 0.788 RESID 39 (T): H 7.883 7.883 8.655 -0.772 RESID 40 (R): N 115.482 115.482 119.745 -4.263 RESID 40 (R): HA 4.152 4.152 4.319 -0.167 RESID 40 (R): C 178.520 178.520 178.431 0.089 RESID 40 (R): CA 58.035 58.035 58.365 -0.330 RESID 40 (R): CB 31.245 31.245 30.793 0.452 RESID 40 (R): H 8.015 8.015 7.990 0.025 RESID 41 (E): N 112.106 112.106 116.775 -4.669 RESID 41 (E): HA 4.834 4.834 4.446 0.388 RESID 41 (E): C 177.856 177.856 177.272 0.584 RESID 41 (E): CA 55.198 55.198 57.141 -1.943 RESID 41 (E): CB 30.321 30.321 30.701 -0.380 RESID 41 (E): H 8.463 8.463 8.503 -0.040 RESID 42 (L): N 119.287 119.287 120.693 -1.406 RESID 42 (L): HA 5.052 5.052 5.110 -0.058 RESID 42 (L): C 174.457 174.457 174.802 -0.345 RESID 42 (L): CA 52.838 52.838 52.623 0.215 RESID 42 (L): CB 44.083 44.083 41.664 2.419 RESID 42 (L): H 7.688 7.688 7.630 0.058 RESID 43 (P): HA 4.204 4.204 4.385 -0.181 RESID 43 (P): C 179.969 179.969 178.507 1.462 RESID 43 (P): CA 65.689 65.689 66.071 -0.382 RESID 43 (P): CB 30.827 30.827 31.898 -1.071 RESID 44 (S): N 114.352 114.352 112.632 1.720 RESID 44 (S): HA 4.093 4.093 4.177 -0.084 RESID 44 (S): C 175.709 175.709 176.535 -0.826 RESID 44 (S): CA 60.793 60.793 61.526 -0.733 RESID 44 (S): CB 62.400 62.400 62.684 -0.284 RESID 44 (S): H 8.674 8.674 8.401 0.273 RESID 45 (F): N 121.558 121.558 119.073 2.485 RESID 45 (F): HA 4.152 4.152 4.204 -0.052 RESID 45 (F): C 176.441 176.441 177.679 -1.238 RESID 45 (F): CA 60.334 60.334 61.236 -0.902 RESID 45 (F): CB 39.789 39.789 38.674 1.115 RESID 45 (F): H 7.952 7.952 7.608 0.344 RESID 46 (L): N 117.590 117.590 115.931 1.659 RESID 46 (L): HA 3.836 3.836 4.446 -0.610 RESID 46 (L): C 178.236 178.236 178.464 -0.228 RESID 46 (L): CA 56.144 56.144 54.571 1.573 RESID 46 (L): CB 42.516 42.516 41.742 0.774 RESID 46 (L): H 7.906 7.906 7.927 -0.021 RESID 47 (G): N 104.817 104.817 109.135 -4.318 RESID 47 (G): C 174.665 174.665 176.049 -1.384 RESID 47 (G): CA 45.985 45.985 46.877 -0.892 RESID 47 (G): H 7.646 7.646 7.598 0.048 RESID 48 (K): N 120.422 120.422 118.918 1.504 RESID 48 (K): HA 4.152 4.152 4.222 -0.070 RESID 48 (K): C 177.029 177.029 177.203 -0.174 RESID 48 (K): CA 56.480 56.480 56.907 -0.427 RESID 48 (K): CB 32.252 32.252 32.761 -0.509 RESID 48 (K): H 8.400 8.400 7.498 0.902 RESID 49 (R): N 119.815 119.815 120.053 -0.238 RESID 49 (R): HA 4.303 4.303 4.446 -0.143 RESID 49 (R): C 175.183 175.183 174.112 1.071 RESID 49 (R): CA 55.699 55.699 55.479 0.220 RESID 49 (R): CB 29.507 29.507 31.064 -1.557 RESID 49 (R): H 7.801 7.801 7.477 0.324 RESID 50 (T): N 110.525 110.525 113.585 -3.060 RESID 50 (T): HA 4.091 4.091 4.276 -0.185 RESID 50 (T): C 174.108 174.108 173.637 0.471 RESID 50 (T): CA 61.579 61.579 60.960 0.619 RESID 50 (T): CB 69.136 69.136 69.270 -0.134 RESID 50 (T): H 7.808 7.808 7.772 0.036 RESID 51 (D): N 121.073 121.073 125.702 -4.629 RESID 51 (D): HA 4.560 4.560 4.758 -0.198 RESID 51 (D): C 175.715 175.715 175.611 0.104 RESID 51 (D): CA 53.054 53.054 53.294 -0.240 RESID 51 (D): CB 41.811 41.811 43.495 -1.684 RESID 51 (D): H 7.924 7.924 7.943 -0.019 RESID 52 (E): N 120.418 120.418 123.337 -2.919 RESID 52 (E): HA 4.042 4.042 4.308 -0.266 RESID 52 (E): C 178.726 178.726 178.050 0.676 RESID 52 (E): CA 59.560 59.560 60.096 -0.536 RESID 52 (E): CB 29.384 29.384 29.876 -0.492 RESID 52 (E): H 8.515 8.515 9.033 -0.518 RESID 53 (A): N 120.807 120.807 121.395 -0.588 RESID 53 (A): HA 4.036 4.036 4.133 -0.097 RESID 53 (A): C 180.416 180.416 179.249 1.167 RESID 53 (A): CA 55.141 55.141 55.200 -0.059 RESID 53 (A): CB 17.944 17.944 18.144 -0.200 RESID 53 (A): H 8.242 8.242 8.744 -0.502 RESID 54 (A): N 121.069 121.069 121.944 -0.875 RESID 54 (A): HA 3.927 3.927 4.065 -0.138 RESID 54 (A): C 180.846 180.846 179.674 1.172 RESID 54 (A): CA 54.977 54.977 54.714 0.263 RESID 54 (A): CB 18.337 18.337 18.129 0.208 RESID 54 (A): H 7.874 7.874 7.725 0.149 RESID 55 (F): N 118.066 118.066 118.309 -0.243 RESID 55 (F): HA 3.967 3.967 4.054 -0.087 RESID 55 (F): C 177.160 177.160 178.283 -1.123 RESID 55 (F): CA 62.029 62.029 62.532 -0.503 RESID 55 (F): CB 38.832 38.832 38.528 0.304 RESID 55 (F): H 8.013 8.013 8.675 -0.662 RESID 56 (Q): N 118.474 118.474 119.439 -0.965 RESID 56 (Q): HA 3.740 3.740 3.990 -0.250 RESID 56 (Q): C 178.531 178.531 178.067 0.464 RESID 56 (Q): CA 58.832 58.832 59.097 -0.265 RESID 56 (Q): CB 27.854 27.854 28.192 -0.338 RESID 56 (Q): H 8.265 8.265 8.709 -0.444 RESID 57 (K): N 119.207 119.207 120.515 -1.308 RESID 57 (K): HA 3.853 3.853 4.023 -0.170 RESID 57 (K): C 178.458 178.458 179.292 -0.834 RESID 57 (K): CA 59.077 59.077 59.216 -0.139 RESID 57 (K): CB 32.134 32.134 32.008 0.126 RESID 57 (K): H 7.622 7.622 8.163 -0.541 RESID 58 (L): N 119.398 119.398 120.819 -1.421 RESID 58 (L): HA 3.905 3.905 3.917 -0.012 RESID 58 (L): C 178.444 178.444 178.300 0.144 RESID 58 (L): CA 58.121 58.121 57.764 0.357 RESID 58 (L): CB 41.654 41.654 41.714 -0.060 RESID 58 (L): H 7.504 7.504 8.280 -0.776 RESID 59 (M): N 116.434 116.434 119.743 -3.309 RESID 59 (M): HA 3.614 3.614 3.815 -0.201 RESID 59 (M): C 177.513 177.513 177.952 -0.439 RESID 59 (M): CA 58.765 58.765 59.885 -1.120 RESID 59 (M): CB 31.060 31.060 32.479 -1.419 RESID 59 (M): H 8.049 8.049 8.632 -0.583 RESID 60 (S): N 111.447 111.447 114.143 -2.696 RESID 60 (S): HA 4.066 4.066 4.093 -0.027 RESID 60 (S): C 175.986 175.986 176.554 -0.568 RESID 60 (S): CA 61.416 61.416 61.690 -0.274 RESID 60 (S): CB 62.945 62.945 62.602 0.343 RESID 60 (S): H 7.839 7.839 8.382 -0.543 RESID 61 (N): N 117.559 117.559 119.894 -2.335 RESID 61 (N): HA 4.350 4.350 4.508 -0.158 RESID 61 (N): C 176.377 176.377 176.754 -0.377 RESID 61 (N): CA 55.003 55.003 55.520 -0.517 RESID 61 (N): CB 38.873 38.873 38.415 0.458 RESID 61 (N): H 7.615 7.615 7.853 -0.238 RESID 62 (L): N 117.926 117.926 116.655 1.271 RESID 62 (L): HA 4.028 4.028 4.301 -0.273 RESID 62 (L): C 178.394 178.394 177.843 0.551 RESID 62 (L): CA 56.997 56.997 56.107 0.890 RESID 62 (L): CB 43.402 43.402 42.391 1.012 RESID 62 (L): H 7.719 7.719 7.662 0.057 RESID 63 (D): N 115.899 115.899 119.429 -3.530 RESID 63 (D): HA 4.568 4.568 4.825 -0.257 RESID 63 (D): C 176.866 176.866 176.558 0.308 RESID 63 (D): CA 52.740 52.740 54.418 -1.678 RESID 63 (D): CB 39.486 39.486 40.090 -0.605 RESID 63 (D): H 7.707 7.707 8.533 -0.826 RESID 64 (S): N 121.158 121.158 121.524 -0.366 RESID 64 (S): HA 4.080 4.080 4.362 -0.281 RESID 64 (S): C 175.780 175.780 175.579 0.201 RESID 64 (S): CA 60.698 60.698 59.690 1.008 RESID 64 (S): CB 63.034 63.034 63.428 -0.394 RESID 64 (S): H 8.034 8.034 8.525 -0.491 RESID 65 (N): N 115.443 115.443 118.689 -3.246 RESID 65 (N): HA 4.664 4.664 4.620 0.044 RESID 65 (N): C 174.775 174.775 175.636 -0.861 RESID 65 (N): CA 51.999 51.999 53.918 -1.919 RESID 65 (N): CB 37.171 37.171 38.621 -1.450 RESID 65 (N): H 8.055 8.055 8.194 -0.139 RESID 66 (R): N 114.242 114.242 116.676 -2.434 RESID 66 (R): HA 3.927 3.927 4.411 -0.484 RESID 66 (R): C 175.354 175.354 175.065 0.289 RESID 66 (R): CA 57.159 57.159 57.187 -0.028 RESID 66 (R): CB 26.853 26.853 27.178 -0.325 RESID 66 (R): H 7.560 7.560 8.223 -0.663 RESID 67 (D): N 118.260 118.260 119.815 -1.555 RESID 67 (D): HA 4.602 4.602 4.789 -0.187 RESID 67 (D): C 177.143 177.143 176.455 0.688 RESID 67 (D): CA 53.019 53.019 53.606 -0.587 RESID 67 (D): CB 40.704 40.704 41.990 -1.286 RESID 67 (D): H 8.406 8.406 8.519 -0.113 RESID 68 (N): N 115.091 115.091 115.793 -0.702 RESID 68 (N): HA 3.979 3.979 4.348 -0.369 RESID 68 (N): C 173.046 173.046 173.137 -0.091 RESID 68 (N): CA 55.337 55.337 54.517 0.820 RESID 68 (N): CB 37.890 37.890 37.739 0.151 RESID 68 (N): H 10.021 10.021 9.009 1.012 RESID 69 (E): N 115.671 115.671 116.504 -0.833 RESID 69 (E): HA 4.698 4.698 4.939 -0.241 RESID 69 (E): C 175.335 175.335 174.885 0.450 RESID 69 (E): CA 54.871 54.871 55.115 -0.244 RESID 69 (E): CB 35.633 35.633 33.426 2.207 RESID 69 (E): H 7.724 7.724 7.855 -0.131 RESID 70 (V): N 124.606 124.606 125.880 -1.274 RESID 70 (V): HA 5.135 5.135 4.259 0.876 RESID 70 (V): C 175.876 175.876 176.439 -0.563 RESID 70 (V): CA 61.142 61.142 62.979 -1.837 RESID 70 (V): CB 33.557 33.557 32.350 1.207 RESID 70 (V): H 9.814 9.814 8.906 0.908 RESID 71 (D): N 127.612 127.612 128.790 -1.178 RESID 71 (D): HA 5.025 5.025 5.332 -0.307 RESID 71 (D): C 175.018 175.018 176.916 -1.898 RESID 71 (D): CA 52.561 52.561 53.854 -1.293 RESID 71 (D): CB 41.979 41.979 43.210 -1.231 RESID 71 (D): H 8.896 8.896 9.788 -0.892 RESID 72 (F): N 117.738 117.738 120.204 -2.466 RESID 72 (F): C 177.390 177.390 176.990 0.400 RESID 72 (F): CA 63.026 63.026 60.930 2.096 RESID 72 (F): CB 39.228 39.228 38.986 0.242 RESID 72 (F): H 8.993 8.993 8.484 0.509 RESID 73 (Q): N 120.479 120.479 118.992 1.487 RESID 73 (Q): HA 3.804 3.804 3.753 0.051 RESID 73 (Q): C 178.583 178.583 177.955 0.628 RESID 73 (Q): CA 60.060 60.060 59.508 0.552 RESID 73 (Q): CB 27.828 27.828 28.488 -0.660 RESID 73 (Q): H 8.246 8.246 9.183 -0.937 RESID 74 (E): N 120.179 120.179 119.371 0.808 RESID 74 (E): HA 3.844 3.844 3.988 -0.144 RESID 74 (E): C 180.584 180.584 179.273 1.311 RESID 74 (E): CA 59.013 59.013 59.263 -0.250 RESID 74 (E): CB 30.406 30.406 29.543 0.863 RESID 74 (E): H 8.782 8.782 9.246 -0.464 RESID 75 (Y): N 122.109 122.109 120.940 1.169 RESID 75 (Y): HA 4.012 4.012 4.349 -0.337 RESID 75 (Y): C 175.383 175.383 177.100 -1.717 RESID 75 (Y): CA 60.223 60.223 60.999 -0.776 RESID 75 (Y): CB 38.790 38.790 38.602 0.188 RESID 75 (Y): H 8.619 8.619 8.310 0.309 RESID 76 (S): N 117.790 117.790 116.751 1.039 RESID 76 (S): HA 3.326 3.326 3.750 -0.424 RESID 76 (S): C 176.930 176.930 176.518 0.412 RESID 76 (S): CA 62.377 62.377 62.181 0.196 RESID 76 (S): CB 62.573 62.573 62.451 0.122 RESID 76 (S): H 8.654 8.654 8.054 0.600 RESID 77 (V): N 123.033 123.033 123.092 -0.059 RESID 77 (V): HA 3.579 3.579 3.664 -0.085 RESID 77 (V): C 178.969 178.969 177.735 1.234 RESID 77 (V): CA 66.096 66.096 66.127 -0.031 RESID 77 (V): CB 31.977 31.977 31.515 0.462 RESID 77 (V): H 7.844 7.844 8.464 -0.620 RESID 78 (F): N 121.473 121.473 121.420 0.053 RESID 78 (F): HA 4.348 4.348 4.084 0.264 RESID 78 (F): C 177.726 177.726 176.679 1.047 RESID 78 (F): CA 59.329 59.329 60.785 -1.456 RESID 78 (F): CB 38.544 38.544 38.577 -0.033 RESID 78 (F): H 7.439 7.439 7.490 -0.051 RESID 79 (L): N 118.574 118.574 118.043 0.531 RESID 79 (L): HA 3.230 3.230 3.038 0.192 RESID 79 (L): C 178.837 178.837 178.921 -0.084 RESID 79 (L): CA 57.730 57.730 57.791 -0.061 RESID 79 (L): CB 40.452 40.452 40.919 -0.466 RESID 79 (L): H 8.298 8.298 8.003 0.295 RESID 80 (S): N 112.827 112.827 115.050 -2.223 RESID 80 (S): HA 3.978 3.978 4.027 -0.049 RESID 80 (S): C 175.796 175.796 176.936 -1.140 RESID 80 (S): CA 62.278 62.278 61.982 0.296 RESID 80 (S): CB 63.148 63.148 62.461 0.687 RESID 80 (S): H 7.728 7.728 8.235 -0.507 RESID 81 (S): N 117.584 117.584 119.620 -2.036 RESID 81 (S): HA 4.151 4.151 4.116 0.035 RESID 81 (S): C 176.761 176.761 176.796 -0.035 RESID 81 (S): CA 61.673 61.673 62.128 -0.455 RESID 81 (S): CB 62.441 62.441 62.848 -0.407 RESID 81 (S): H 7.703 7.703 8.077 -0.374 RESID 82 (I): N 122.194 122.194 122.367 -0.173 RESID 82 (I): HA 3.648 3.648 3.560 0.088 RESID 82 (I): C 178.743 178.743 177.952 0.791 RESID 82 (I): CA 64.149 64.149 65.599 -1.450 RESID 82 (I): CB 36.725 36.725 37.360 -0.635 RESID 82 (I): H 7.490 7.490 8.042 -0.552 RESID 83 (A): N 123.288 123.288 122.223 1.065 RESID 83 (A): HA 3.814 3.814 3.980 -0.166 RESID 83 (A): C 179.019 179.019 179.598 -0.579 RESID 83 (A): CA 55.527 55.527 55.243 0.284 RESID 83 (A): CB 17.649 17.649 18.485 -0.836 RESID 83 (A): H 8.190 8.190 7.839 0.351 RESID 84 (M): N 114.549 114.549 116.213 -1.664 RESID 84 (M): HA 4.660 4.660 4.265 0.395 RESID 84 (M): C 174.776 174.776 178.114 -3.338 RESID 84 (M): CA 58.603 58.603 57.977 0.626 RESID 84 (M): CB 37.147 37.147 32.305 4.842 RESID 84 (M): H 8.060 8.060 8.465 -0.405 RESID 85 (M): N 114.638 114.638 119.986 -5.348 RESID 85 (M): HA 4.079 4.079 4.541 -0.462 RESID 85 (M): C 178.153 178.153 178.461 -0.308 RESID 85 (M): CA 58.444 58.444 58.661 -0.217 RESID 85 (M): CB 32.523 32.523 32.217 0.306 RESID 85 (M): H 8.097 8.097 8.457 -0.360 RESID 86 (S): N 114.719 114.719 115.933 -1.214 RESID 86 (S): HA 4.184 4.184 4.279 -0.095 RESID 86 (S): C 176.656 176.656 176.518 0.138 RESID 86 (S): CA 60.867 60.867 62.093 -1.226 RESID 86 (S): CB 63.250 63.250 62.685 0.565 RESID 86 (S): H 8.119 8.119 8.715 -0.596 RESID 87 (N): N 119.754 119.754 120.076 -0.322 RESID 87 (N): HA 4.578 4.578 4.719 -0.141 RESID 87 (N): C 176.062 176.062 177.229 -1.167 RESID 87 (N): CA 56.176 56.176 55.977 0.199 RESID 87 (N): CB 38.748 38.748 38.905 -0.157 RESID 87 (N): H 8.328 8.328 7.756 0.572 RESID 88 (E): N 117.928 117.928 120.265 -2.337 RESID 88 (E): HA 3.739 3.739 4.450 -0.711 RESID 88 (E): C 177.870 177.870 178.746 -0.876 RESID 88 (E): CA 58.932 58.932 58.925 0.007 RESID 88 (E): CB 29.281 29.281 29.547 -0.265 RESID 88 (E): H 7.747 7.747 8.613 -0.866 RESID 89 (F): N 116.133 116.133 119.419 -3.286 RESID 89 (F): HA 4.169 4.169 4.404 -0.235 RESID 89 (F): C 176.404 176.404 176.270 0.134 RESID 89 (F): CA 59.056 59.056 59.205 -0.149 RESID 89 (F): CB 38.842 38.842 39.614 -0.772 RESID 89 (F): H 7.465 7.465 7.870 -0.405 RESID 90 (F): N 119.130 119.130 120.593 -1.463 RESID 90 (F): HA 4.055 4.055 4.161 -0.106 RESID 90 (F): C 176.420 176.420 176.517 -0.097 RESID 90 (F): CA 59.770 59.770 60.204 -0.434 RESID 90 (F): CB 39.313 39.313 39.541 -0.228 RESID 90 (F): H 7.537 7.537 7.598 -0.061 RESID 91 (E): N 118.971 118.971 117.114 1.857 RESID 91 (E): HA 3.740 3.740 4.236 -0.496 RESID 91 (E): C 176.491 176.491 177.663 -1.172 RESID 91 (E): CA 57.231 57.231 56.795 0.436 RESID 91 (E): CB 30.048 30.048 30.639 -0.591 RESID 91 (E): H 7.938 7.938 8.300 -0.362 RESID 92 (G): N 105.912 105.912 107.097 -1.185 RESID 92 (G): C 173.288 173.288 173.549 -0.261 RESID 92 (G): CA 45.064 45.064 44.828 0.236 RESID 92 (G): H 7.201 7.201 7.678 -0.477 RESID 93 (F): N 118.877 118.877 119.590 -0.713 RESID 93 (F): C 174.128 174.128 172.942 1.186 RESID 93 (F): CA 56.209 56.209 54.963 1.246 RESID 93 (F): CB 38.770 38.770 41.456 -2.686 RESID 93 (F): H 7.844 7.844 7.467 0.377 RESID 94 (P): HA 4.206 4.206 4.728 -0.522 RESID 94 (P): C 176.669 176.669 175.331 1.338 RESID 94 (P): CA 63.701 63.701 63.000 0.701 RESID 94 (P): CB 31.836 31.836 30.496 1.340 RESID 95 (D): N 118.031 118.031 121.486 -3.455 RESID 95 (D): HA 4.407 4.407 4.833 -0.426 RESID 95 (D): C 176.139 176.139 176.466 -0.327 RESID 95 (D): CA 54.481 54.481 54.436 0.045 RESID 95 (D): CB 41.021 41.021 42.419 -1.398 RESID 95 (D): H 8.144 8.144 8.888 -0.744 RESID 96 (K): N 119.472 119.472 117.183 2.289 RESID 96 (K): HA 4.137 4.137 4.319 -0.182 RESID 96 (K): C 176.212 176.212 176.453 -0.241 RESID 96 (K): CA 56.179 56.179 56.776 -0.597 RESID 96 (K): CB 32.783 32.783 32.678 0.105 RESID 96 (K): H 7.980 7.980 7.638 0.342 RESID 97 (Q): N 120.185 120.185 119.325 0.860 RESID 97 (Q): HA 4.421 4.421 4.761 -0.340 RESID 97 (Q): C 173.700 173.700 174.874 -1.174 RESID 97 (Q): CA 53.803 53.803 52.242 1.561 RESID 97 (Q): CB 28.732 28.732 27.938 0.794 RESID 97 (Q): H 8.007 8.007 7.690 0.317 RESID 98 (P): HA 4.243 4.243 4.449 -0.206 RESID 98 (P): C 176.605 176.605 178.261 -1.656 RESID 98 (P): CA 63.014 63.014 64.474 -1.460 RESID 98 (P): CB 31.937 31.937 32.005 -0.069 RESID 99 (R): N 120.677 120.677 114.858 5.819 RESID 99 (R): HA 4.145 4.145 3.852 0.293 RESID 99 (R): C 176.053 176.053 176.576 -0.523 RESID 99 (R): CA 55.972 55.972 59.035 -3.063 RESID 99 (R): CB 30.894 30.894 27.969 2.925 RESID 99 (R): H 8.254 8.254 8.506 -0.252 RESID 100 (K): N 122.775 122.775 120.395 2.380 RESID 100 (K): HA 4.144 4.144 4.188 -0.044 RESID 100 (K): C 175.376 175.376 176.900 -1.524 RESID 100 (K): CA 56.396 56.396 57.513 -1.117 RESID 100 (K): CB 33.289 33.289 32.858 0.431 RESID 100 (K): H 8.230 8.230 8.126 0.104 N HA C CA CB H RESID 3 (S): 4.834 ----- -1.303 -3.138 1.853 1.875 RESID 4 (P): ----- ----- 1.584 0.078 0.331 ----- RESID 5 (L): 0.034 0.049 -0.471 -0.572 0.821 0.643 RESID 6 (E): 0.800 -0.342 0.799 1.105 0.818 0.010 RESID 7 (K): -0.168 -0.160 0.014 1.120 0.477 0.724 RESID 8 (A): 0.482 -0.284 0.162 0.816 0.195 0.327 RESID 9 (L): -0.705 0.059 0.118 0.637 0.491 0.204 RESID 10 (D): -1.073 -0.017 1.218 0.580 0.054 -0.047 RESID 11 (V): 0.766 0.043 2.222 0.531 -0.035 0.588 RESID 12 (M): 2.518 -0.428 0.644 2.776 0.693 0.487 RESID 13 (V): -0.464 0.912 -0.069 0.394 2.407 0.394 RESID 14 (S): 0.094 -0.233 1.681 0.977 -0.678 1.375 RESID 15 (T): -2.962 0.225 -1.409 0.509 -0.815 0.599 RESID 16 (F): -3.912 -0.560 -0.357 0.386 0.159 -1.311 RESID 17 (H): -3.193 0.703 -0.490 -0.552 0.671 -0.611 RESID 18 (K): 0.954 -0.164 -0.763 0.200 -0.167 0.340 RESID 19 (Y): -4.118 -0.124 -1.593 -0.871 1.514 -0.804 RESID 20 (S): -1.198 -1.138 0.477 1.345 -1.730 0.092 RESID 21 (G): 0.085 ----- -0.842 0.374 ----- -0.167 RESID 22 (K): 1.189 -0.569 0.530 2.619 -0.989 -0.753 RESID 23 (E): -1.899 -0.060 1.095 -0.652 1.616 0.462 RESID 24 (G): 1.706 ----- -0.340 -0.248 ----- 0.404 RESID 25 (D): 2.526 -0.475 2.255 1.619 -0.197 0.247 RESID 26 (K): 15.857 0.161 2.002 -0.184 0.647 1.371 RESID 27 (F): 3.969 -0.308 -1.228 -1.377 -1.639 1.726 RESID 28 (K): -5.496 -0.284 -0.725 0.068 1.487 -0.749 RESID 29 (L): -0.056 -0.079 -0.998 -0.745 1.329 0.310 RESID 30 (N): 0.276 -0.511 -1.451 -0.981 -2.206 1.274 RESID 31 (K): -4.840 0.024 -0.467 0.338 0.061 -0.638 RESID 32 (S): -0.522 -0.115 1.118 -0.299 -0.013 -0.690 RESID 33 (E): 1.075 -0.147 -0.524 0.028 1.503 0.894 RESID 34 (L): -4.361 -0.035 -0.558 -0.787 -0.133 0.163 RESID 35 (K): -1.198 0.353 0.118 0.324 0.146 -0.153 RESID 36 (E): 0.236 -0.208 -2.507 0.901 -0.204 0.091 RESID 37 (L): -0.550 -0.549 0.736 1.871 0.095 -0.387 RESID 38 (L): -2.473 -0.444 -1.385 0.243 1.286 0.105 RESID 39 (T): -2.166 -0.321 -0.750 0.152 0.788 -0.772 RESID 40 (R): -4.263 -0.167 0.089 -0.330 0.452 0.025 RESID 41 (E): -4.669 0.388 0.584 -1.943 -0.380 -0.040 RESID 42 (L): -1.406 -0.058 -0.345 0.215 2.419 0.058 RESID 43 (P): ----- -0.181 1.462 -0.382 -1.071 ----- RESID 44 (S): 1.720 -0.084 -0.826 -0.733 -0.284 0.273 RESID 45 (F): 2.485 -0.052 -1.238 -0.902 1.115 0.344 RESID 46 (L): 1.659 -0.610 -0.228 1.573 0.774 -0.021 RESID 47 (G): -4.318 ----- -1.384 -0.892 ----- 0.048 RESID 48 (K): 1.504 -0.070 -0.174 -0.427 -0.509 0.902 RESID 49 (R): -0.238 -0.143 1.071 0.220 -1.557 0.324 RESID 50 (T): -3.060 -0.185 0.471 0.619 -0.134 0.036 RESID 51 (D): -4.629 -0.198 0.104 -0.240 -1.684 -0.019 RESID 52 (E): -2.919 -0.266 0.676 -0.536 -0.492 -0.518 RESID 53 (A): -0.588 -0.097 1.167 -0.059 -0.200 -0.502 RESID 54 (A): -0.875 -0.138 1.172 0.263 0.208 0.149 RESID 55 (F): -0.243 -0.087 -1.123 -0.503 0.304 -0.662 RESID 56 (Q): -0.965 -0.250 0.464 -0.265 -0.338 -0.444 RESID 57 (K): -1.308 -0.170 -0.834 -0.139 0.126 -0.541 RESID 58 (L): -1.421 -0.012 0.144 0.357 -0.060 -0.776 RESID 59 (M): -3.309 -0.201 -0.439 -1.120 -1.419 -0.583 RESID 60 (S): -2.696 -0.027 -0.568 -0.274 0.343 -0.543 RESID 61 (N): -2.335 -0.158 -0.377 -0.517 0.458 -0.238 RESID 62 (L): 1.271 -0.273 0.551 0.890 1.012 0.057 RESID 63 (D): -3.530 -0.257 0.308 -1.678 -0.605 -0.826 RESID 64 (S): -0.366 -0.281 0.201 1.008 -0.394 -0.491 RESID 65 (N): -3.246 0.044 -0.861 -1.919 -1.450 -0.139 RESID 66 (R): -2.434 -0.484 0.289 -0.028 -0.325 -0.663 RESID 67 (D): -1.555 -0.187 0.688 -0.587 -1.286 -0.113 RESID 68 (N): -0.702 -0.369 -0.091 0.820 0.151 1.012 RESID 69 (E): -0.833 -0.241 0.450 -0.244 2.207 -0.131 RESID 70 (V): -1.274 0.876 -0.563 -1.837 1.207 0.908 RESID 71 (D): -1.178 -0.307 -1.898 -1.293 -1.231 -0.892 RESID 72 (F): -2.466 ----- 0.400 2.096 0.242 0.509 RESID 73 (Q): 1.487 0.051 0.628 0.552 -0.660 -0.937 RESID 74 (E): 0.808 -0.144 1.311 -0.250 0.863 -0.464 RESID 75 (Y): 1.169 -0.337 -1.717 -0.776 0.188 0.309 RESID 76 (S): 1.039 -0.424 0.412 0.196 0.122 0.600 RESID 77 (V): -0.059 -0.085 1.234 -0.031 0.462 -0.620 RESID 78 (F): 0.053 0.264 1.047 -1.456 -0.033 -0.051 RESID 79 (L): 0.531 0.192 -0.084 -0.061 -0.466 0.295 RESID 80 (S): -2.223 -0.049 -1.140 0.296 0.687 -0.507 RESID 81 (S): -2.036 0.035 -0.035 -0.455 -0.407 -0.374 RESID 82 (I): -0.173 0.088 0.791 -1.450 -0.635 -0.552 RESID 83 (A): 1.065 -0.166 -0.579 0.284 -0.836 0.351 RESID 84 (M): -1.664 0.395 -3.338 0.626 4.842 -0.405 RESID 85 (M): -5.348 -0.462 -0.308 -0.217 0.306 -0.360 RESID 86 (S): -1.214 -0.095 0.138 -1.226 0.565 -0.596 RESID 87 (N): -0.322 -0.141 -1.167 0.199 -0.157 0.572 RESID 88 (E): -2.337 -0.711 -0.876 0.007 -0.265 -0.866 RESID 89 (F): -3.286 -0.235 0.134 -0.149 -0.772 -0.405 RESID 90 (F): -1.463 -0.106 -0.097 -0.434 -0.228 -0.061 RESID 91 (E): 1.857 -0.496 -1.172 0.436 -0.591 -0.362 RESID 92 (G): -1.185 ----- -0.261 0.236 ----- -0.477 RESID 93 (F): -0.713 ----- 1.186 1.246 -2.686 0.377 RESID 94 (P): ----- -0.522 1.338 0.701 1.340 ----- RESID 95 (D): -3.455 -0.426 -0.327 0.045 -1.398 -0.744 RESID 96 (K): 2.289 -0.182 -0.241 -0.597 0.105 0.342 RESID 97 (Q): 0.860 -0.340 -1.174 1.561 0.794 0.317 RESID 98 (P): ----- -0.206 -1.656 -1.460 -0.069 ----- RESID 99 (R): 5.819 0.293 -0.523 -3.063 2.925 -0.252 RESID 100 (K): 2.380 -0.044 -1.524 -1.117 0.431 0.104 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 94 Average Difference: 0.620 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 99 Average Difference: 0.135 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 99 Average Difference: 0.140 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 99 Average Difference: 0.054 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 95 Average Difference: -0.145 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 94 Average Difference: 0.007 +/- 0.617 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.584 -0.375 RESID 2 (A): C 173.983 173.983 176.989 -3.006 RESID 2 (A): CA 51.602 51.602 51.510 0.092 RESID 2 (A): CB 19.876 19.876 17.928 1.948 RESID 3 (S): N 121.630 121.630 119.249 2.381 RESID 3 (S): C 172.689 172.689 174.253 -1.564 RESID 3 (S): CA 56.943 56.943 59.636 -2.693 RESID 3 (S): CB 63.102 63.102 61.512 1.590 RESID 3 (S): H 9.907 9.907 8.002 1.905 RESID 4 (P): C 179.695 179.695 177.671 2.024 RESID 4 (P): CA 65.734 65.734 65.587 0.147 RESID 4 (P): CB 31.780 31.780 31.431 0.349 RESID 5 (L): N 118.522 118.522 118.418 0.104 RESID 5 (L): HA 4.031 4.031 4.020 0.011 RESID 5 (L): C 177.968 177.968 178.342 -0.374 RESID 5 (L): CA 57.648 57.648 58.291 -0.644 RESID 5 (L): CB 42.635 42.635 41.824 0.811 RESID 5 (L): H 8.277 8.277 7.551 0.726 RESID 6 (E): N 118.997 118.997 118.154 0.843 RESID 6 (E): HA 3.696 3.696 4.042 -0.346 RESID 6 (E): C 180.177 180.177 179.326 0.851 RESID 6 (E): CA 60.339 60.339 59.251 1.088 RESID 6 (E): CB 29.834 29.834 29.032 0.802 RESID 6 (E): H 8.130 8.130 7.903 0.227 RESID 7 (K): N 117.838 117.838 117.931 -0.093 RESID 7 (K): HA 3.996 3.996 4.214 -0.218 RESID 7 (K): C 178.764 178.764 178.731 0.033 RESID 7 (K): CA 59.356 59.356 57.656 1.700 RESID 7 (K): CB 32.159 32.159 31.592 0.567 RESID 7 (K): H 8.341 8.341 7.477 0.864 RESID 8 (A): N 122.327 122.327 122.228 0.099 RESID 8 (A): HA 3.979 3.979 4.258 -0.279 RESID 8 (A): C 179.482 179.482 179.322 0.160 RESID 8 (A): CA 55.168 55.168 54.410 0.758 RESID 8 (A): CB 18.294 18.294 18.074 0.220 RESID 8 (A): H 8.082 8.082 7.901 0.181 RESID 9 (L): N 118.212 118.212 118.789 -0.577 RESID 9 (L): HA 3.947 3.947 3.871 0.076 RESID 9 (L): C 178.844 178.844 178.637 0.207 RESID 9 (L): CA 58.209 58.209 57.682 0.527 RESID 9 (L): CB 41.616 41.616 40.976 0.640 RESID 9 (L): H 8.042 8.042 7.821 0.221 RESID 10 (D): N 117.997 117.997 119.053 -1.056 RESID 10 (D): HA 4.387 4.387 4.397 -0.010 RESID 10 (D): C 179.582 179.582 178.329 1.253 RESID 10 (D): CA 57.770 57.770 57.249 0.521 RESID 10 (D): CB 40.994 40.994 41.195 -0.201 RESID 10 (D): H 7.587 7.587 7.610 -0.023 RESID 11 (V): N 120.702 120.702 119.798 0.904 RESID 11 (V): HA 3.737 3.737 3.895 -0.158 RESID 11 (V): C 180.061 180.061 178.344 1.717 RESID 11 (V): CA 66.144 66.144 65.350 0.794 RESID 11 (V): CB 31.626 31.626 30.909 0.717 RESID 11 (V): H 8.099 8.099 7.699 0.400 RESID 12 (M): N 123.185 123.185 120.421 2.764 RESID 12 (M): HA 3.921 3.921 4.423 -0.502 RESID 12 (M): C 178.871 178.871 177.916 0.955 RESID 12 (M): CA 60.784 60.784 58.768 2.016 RESID 12 (M): CB 32.579 32.579 31.538 1.041 RESID 12 (M): H 8.454 8.454 8.046 0.408 RESID 13 (V): N 118.900 118.900 119.203 -0.303 RESID 13 (V): HA 3.925 3.925 3.960 -0.035 RESID 13 (V): C 177.712 177.712 179.190 -1.478 RESID 13 (V): CA 66.680 66.680 66.515 0.165 RESID 13 (V): CB 33.247 33.247 30.843 2.404 RESID 13 (V): H 8.117 8.117 7.539 0.578 RESID 14 (S): N 114.675 114.675 116.852 -2.177 RESID 14 (S): HA 3.966 3.966 4.584 -0.618 RESID 14 (S): C 178.306 178.306 176.930 1.376 RESID 14 (S): CA 61.937 61.937 61.514 0.423 RESID 14 (S): CB 62.474 62.474 63.178 -0.704 RESID 14 (S): H 8.935 8.935 7.805 1.130 RESID 15 (T): N 117.582 117.582 120.389 -2.807 RESID 15 (T): HA 4.190 4.190 4.056 0.134 RESID 15 (T): C 174.459 174.459 176.120 -1.661 RESID 15 (T): CA 67.683 67.683 67.289 0.394 RESID 15 (T): CB 68.187 68.187 69.006 -0.819 RESID 15 (T): H 8.543 8.543 8.428 0.115 RESID 16 (F): N 118.606 118.606 121.963 -3.357 RESID 16 (F): HA 3.369 3.369 3.875 -0.506 RESID 16 (F): C 176.480 176.480 177.596 -1.116 RESID 16 (F): CA 62.481 62.481 61.976 0.505 RESID 16 (F): CB 39.236 39.236 38.927 0.309 RESID 16 (F): H 6.809 6.809 8.228 -1.419 RESID 17 (H): N 114.536 114.536 119.346 -4.810 RESID 17 (H): HA 4.726 4.726 4.206 0.520 RESID 17 (H): C 177.124 177.124 177.504 -0.380 RESID 17 (H): CA 57.727 57.727 60.299 -2.572 RESID 17 (H): CB 30.148 30.148 29.517 0.631 RESID 17 (H): H 6.955 6.955 8.182 -1.227 RESID 18 (K): N 120.739 120.739 119.837 0.902 RESID 18 (K): HA 3.718 3.718 3.866 -0.148 RESID 18 (K): C 177.006 177.006 178.200 -1.194 RESID 18 (K): CA 58.868 58.868 59.337 -0.469 RESID 18 (K): CB 32.114 32.114 32.385 -0.271 RESID 18 (K): H 7.820 7.820 8.059 -0.239 RESID 19 (Y): N 112.545 112.545 115.576 -3.031 RESID 19 (Y): HA 4.139 4.139 4.351 -0.212 RESID 19 (Y): C 176.218 176.218 177.678 -1.460 RESID 19 (Y): CA 59.898 59.898 60.814 -0.916 RESID 19 (Y): CB 40.457 40.457 39.125 1.332 RESID 19 (Y): H 6.730 6.730 7.635 -0.905 RESID 20 (S): N 113.404 113.404 116.758 -3.354 RESID 20 (S): HA 3.385 3.385 4.032 -0.647 RESID 20 (S): C 176.961 176.961 176.299 0.662 RESID 20 (S): CA 61.866 61.866 61.313 0.553 RESID 20 (S): CB 60.904 60.904 62.918 -2.014 RESID 20 (S): H 8.493 8.493 8.216 0.277 RESID 21 (G): N 109.001 109.001 107.903 1.098 RESID 21 (G): C 173.502 173.502 174.069 -0.567 RESID 21 (G): CA 45.539 45.539 45.360 0.179 RESID 21 (G): H 7.512 7.512 8.268 -0.756 RESID 22 (K): N 120.754 120.754 119.359 1.395 RESID 22 (K): HA 3.795 3.795 4.226 -0.431 RESID 22 (K): C 177.354 177.354 176.330 1.024 RESID 22 (K): CA 60.007 60.007 57.414 2.593 RESID 22 (K): CB 32.983 32.983 33.365 -0.382 RESID 22 (K): H 6.958 6.958 7.418 -0.460 RESID 23 (E): N 115.305 115.305 117.484 -2.179 RESID 23 (E): HA 4.458 4.458 4.459 -0.001 RESID 23 (E): C 176.733 176.733 176.518 0.215 RESID 23 (E): CA 54.435 54.435 55.198 -0.763 RESID 23 (E): CB 34.354 34.354 32.272 2.082 RESID 23 (E): H 9.425 9.425 7.798 1.627 RESID 24 (G): N 112.542 112.542 110.958 1.584 RESID 24 (G): C 173.486 173.486 174.293 -0.807 RESID 24 (G): CA 46.342 46.342 46.372 -0.030 RESID 24 (G): H 8.879 8.879 8.569 0.310 RESID 25 (D): N 125.117 125.117 121.809 3.308 RESID 25 (D): HA 4.283 4.283 4.807 -0.524 RESID 25 (D): C 179.177 179.177 175.755 3.422 RESID 25 (D): CA 55.114 55.114 52.983 2.131 RESID 25 (D): CB 41.736 41.736 42.762 -1.026 RESID 25 (D): H 8.423 8.423 8.162 0.261 RESID 26 (K): N 131.175 131.175 117.187 13.988 RESID 26 (K): HA 4.196 4.196 4.552 -0.356 RESID 26 (K): C 176.638 176.638 175.278 1.360 RESID 26 (K): CA 57.968 57.968 56.874 1.094 RESID 26 (K): CB 31.223 31.223 34.147 -2.924 RESID 26 (K): H 9.247 9.247 8.524 0.723 RESID 27 (F): N 118.593 118.593 118.969 -0.376 RESID 27 (F): HA 4.699 4.699 4.972 -0.273 RESID 27 (F): C 173.452 173.452 174.209 -0.757 RESID 27 (F): CA 56.032 56.032 57.818 -1.786 RESID 27 (F): CB 39.091 39.091 41.328 -2.237 RESID 27 (F): H 9.335 9.335 9.098 0.237 RESID 28 (K): N 113.854 113.854 118.856 -5.002 RESID 28 (K): HA 5.004 5.004 5.237 -0.233 RESID 28 (K): C 174.468 174.468 175.189 -0.721 RESID 28 (K): CA 55.287 55.287 54.865 0.422 RESID 28 (K): CB 39.018 39.018 37.233 1.785 RESID 28 (K): H 6.985 6.985 7.434 -0.449 RESID 29 (L): N 124.858 124.858 125.139 -0.281 RESID 29 (L): HA 5.013 5.013 4.387 0.626 RESID 29 (L): C 175.791 175.791 175.834 -0.043 RESID 29 (L): CA 52.599 52.599 53.809 -1.210 RESID 29 (L): CB 43.557 43.557 41.680 1.877 RESID 29 (L): H 9.454 9.454 9.009 0.445 RESID 30 (N): N 122.896 122.896 121.931 0.965 RESID 30 (N): HA 4.578 4.578 5.120 -0.542 RESID 30 (N): C 174.969 174.969 176.643 -1.674 RESID 30 (N): CA 51.098 51.098 52.014 -0.916 RESID 30 (N): CB 37.358 37.358 39.776 -2.418 RESID 30 (N): H 9.560 9.560 8.161 1.399 RESID 31 (K): N 115.136 115.136 120.616 -5.480 RESID 31 (K): HA 3.870 3.870 3.825 0.045 RESID 31 (K): C 177.992 177.992 178.236 -0.244 RESID 31 (K): CA 61.035 61.035 61.111 -0.076 RESID 31 (K): CB 32.205 32.205 32.243 -0.038 RESID 31 (K): H 8.204 8.204 8.911 -0.707 RESID 32 (S): N 113.755 113.755 115.314 -1.559 RESID 32 (S): HA 3.939 3.939 4.013 -0.074 RESID 32 (S): C 177.484 177.484 176.617 0.867 RESID 32 (S): CA 61.374 61.374 62.252 -0.878 RESID 32 (S): CB 62.733 62.733 62.458 0.275 RESID 32 (S): H 7.575 7.575 8.366 -0.791 RESID 33 (E): N 122.657 122.657 122.161 0.496 RESID 33 (E): HA 3.913 3.913 4.076 -0.163 RESID 33 (E): C 178.560 178.560 178.848 -0.288 RESID 33 (E): CA 58.842 58.842 58.864 -0.022 RESID 33 (E): CB 31.199 31.199 29.027 2.172 RESID 33 (E): H 8.608 8.608 7.728 0.880 RESID 34 (L): N 117.375 117.375 122.159 -4.784 RESID 34 (L): HA 3.805 3.805 3.768 0.037 RESID 34 (L): C 177.693 177.693 178.107 -0.414 RESID 34 (L): CA 57.776 57.776 58.499 -0.723 RESID 34 (L): CB 41.697 41.697 41.774 -0.077 RESID 34 (L): H 8.859 8.859 8.562 0.297 RESID 35 (K): N 117.418 117.418 118.858 -1.440 RESID 35 (K): HA 3.526 3.526 2.978 0.548 RESID 35 (K): C 179.129 179.129 178.552 0.577 RESID 35 (K): CA 60.166 60.166 59.987 0.179 RESID 35 (K): CB 31.759 31.759 31.654 0.105 RESID 35 (K): H 7.901 7.901 8.190 -0.289 RESID 36 (E): N 120.491 120.491 119.288 1.203 RESID 36 (E): HA 3.719 3.719 3.990 -0.272 RESID 36 (E): C 176.354 176.354 179.149 -2.795 RESID 36 (E): CA 59.969 59.969 59.073 0.896 RESID 36 (E): CB 29.393 29.393 29.701 -0.308 RESID 36 (E): H 7.619 7.619 8.230 -0.611 RESID 37 (L): N 120.058 120.058 121.148 -1.090 RESID 37 (L): HA 2.425 2.425 2.751 -0.326 RESID 37 (L): C 179.412 179.412 178.210 1.202 RESID 37 (L): CA 59.437 59.437 57.528 1.909 RESID 37 (L): CB 41.804 41.804 41.619 0.185 RESID 37 (L): H 7.762 7.762 7.869 -0.107 RESID 38 (L): N 116.987 116.987 119.781 -2.794 RESID 38 (L): HA 3.665 3.665 4.083 -0.418 RESID 38 (L): C 178.279 178.279 179.619 -1.340 RESID 38 (L): CA 58.678 58.678 58.489 0.189 RESID 38 (L): CB 42.314 42.314 40.983 1.331 RESID 38 (L): H 8.532 8.532 8.464 0.068 RESID 39 (T): N 108.650 108.650 110.480 -1.830 RESID 39 (T): HA 3.693 3.693 4.009 -0.316 RESID 39 (T): C 176.231 176.231 176.912 -0.681 RESID 39 (T): CA 65.997 65.997 65.897 0.100 RESID 39 (T): CB 69.618 69.618 68.797 0.820 RESID 39 (T): H 7.883 7.883 8.670 -0.787 RESID 40 (R): N 115.482 115.482 119.632 -4.150 RESID 40 (R): HA 4.152 4.152 4.330 -0.178 RESID 40 (R): C 178.520 178.520 178.412 0.108 RESID 40 (R): CA 58.035 58.035 58.266 -0.230 RESID 40 (R): CB 31.245 31.245 30.834 0.411 RESID 40 (R): H 8.015 8.015 7.813 0.202 RESID 41 (E): N 112.106 112.106 117.025 -4.919 RESID 41 (E): HA 4.834 4.834 4.433 0.401 RESID 41 (E): C 177.856 177.856 177.297 0.559 RESID 41 (E): CA 55.198 55.198 57.049 -1.851 RESID 41 (E): CB 30.321 30.321 30.621 -0.300 RESID 41 (E): H 8.463 8.463 8.493 -0.030 RESID 42 (L): N 119.287 119.287 120.596 -1.309 RESID 42 (L): HA 5.052 5.052 5.213 -0.161 RESID 42 (L): C 174.457 174.457 174.753 -0.296 RESID 42 (L): CA 52.838 52.838 52.644 0.194 RESID 42 (L): CB 44.083 44.083 41.806 2.276 RESID 42 (L): H 7.688 7.688 7.792 -0.104 RESID 43 (P): HA 4.204 4.204 4.370 -0.166 RESID 43 (P): C 179.969 179.969 178.448 1.521 RESID 43 (P): CA 65.689 65.689 66.089 -0.400 RESID 43 (P): CB 30.827 30.827 31.845 -1.018 RESID 44 (S): N 114.352 114.352 113.358 0.994 RESID 44 (S): HA 4.093 4.093 4.122 -0.029 RESID 44 (S): C 175.709 175.709 176.418 -0.709 RESID 44 (S): CA 60.793 60.793 61.192 -0.399 RESID 44 (S): CB 62.400 62.400 62.237 0.163 RESID 44 (S): H 8.674 8.674 8.407 0.267 RESID 45 (F): N 121.558 121.558 119.989 1.569 RESID 45 (F): HA 4.152 4.152 4.321 -0.169 RESID 45 (F): C 176.441 176.441 177.724 -1.283 RESID 45 (F): CA 60.334 60.334 60.903 -0.569 RESID 45 (F): CB 39.789 39.789 38.890 0.899 RESID 45 (F): H 7.952 7.952 8.082 -0.130 RESID 46 (L): N 117.590 117.590 116.220 1.370 RESID 46 (L): HA 3.836 3.836 4.453 -0.617 RESID 46 (L): C 178.236 178.236 179.346 -1.110 RESID 46 (L): CA 56.144 56.144 54.739 1.405 RESID 46 (L): CB 42.516 42.516 41.746 0.770 RESID 46 (L): H 7.906 7.906 8.159 -0.253 RESID 47 (G): N 104.817 104.817 109.842 -5.025 RESID 47 (G): C 174.665 174.665 175.875 -1.210 RESID 47 (G): CA 45.985 45.985 46.813 -0.828 RESID 47 (G): H 7.646 7.646 7.627 0.019 RESID 48 (K): N 120.422 120.422 119.129 1.293 RESID 48 (K): HA 4.152 4.152 4.223 -0.071 RESID 48 (K): C 177.029 177.029 177.243 -0.214 RESID 48 (K): CA 56.480 56.480 56.987 -0.507 RESID 48 (K): CB 32.252 32.252 32.817 -0.565 RESID 48 (K): H 8.400 8.400 7.512 0.888 RESID 49 (R): N 119.815 119.815 119.960 -0.145 RESID 49 (R): HA 4.303 4.303 4.446 -0.143 RESID 49 (R): C 175.183 175.183 174.142 1.041 RESID 49 (R): CA 55.699 55.699 55.532 0.167 RESID 49 (R): CB 29.507 29.507 31.085 -1.578 RESID 49 (R): H 7.801 7.801 7.665 0.136 RESID 50 (T): N 110.525 110.525 114.163 -3.638 RESID 50 (T): HA 4.091 4.091 4.246 -0.155 RESID 50 (T): C 174.108 174.108 173.845 0.263 RESID 50 (T): CA 61.579 61.579 61.161 0.418 RESID 50 (T): CB 69.136 69.136 69.757 -0.621 RESID 50 (T): H 7.808 7.808 7.905 -0.097 RESID 51 (D): N 121.073 121.073 124.339 -3.266 RESID 51 (D): HA 4.560 4.560 4.676 -0.116 RESID 51 (D): C 175.715 175.715 176.108 -0.393 RESID 51 (D): CA 53.054 53.054 53.592 -0.537 RESID 51 (D): CB 41.811 41.811 42.700 -0.889 RESID 51 (D): H 7.924 7.924 7.737 0.187 RESID 52 (E): N 120.418 120.418 123.406 -2.988 RESID 52 (E): HA 4.042 4.042 4.240 -0.198 RESID 52 (E): C 178.726 178.726 178.038 0.688 RESID 52 (E): CA 59.560 59.560 60.383 -0.823 RESID 52 (E): CB 29.384 29.384 29.739 -0.355 RESID 52 (E): H 8.515 8.515 9.092 -0.577 RESID 53 (A): N 120.807 120.807 121.314 -0.507 RESID 53 (A): HA 4.036 4.036 4.135 -0.099 RESID 53 (A): C 180.416 180.416 179.226 1.190 RESID 53 (A): CA 55.141 55.141 54.985 0.156 RESID 53 (A): CB 17.944 17.944 18.070 -0.126 RESID 53 (A): H 8.242 8.242 8.160 0.082 RESID 54 (A): N 121.069 121.069 122.078 -1.009 RESID 54 (A): HA 3.927 3.927 4.048 -0.121 RESID 54 (A): C 180.846 180.846 179.591 1.255 RESID 54 (A): CA 54.977 54.977 54.745 0.232 RESID 54 (A): CB 18.337 18.337 18.119 0.218 RESID 54 (A): H 7.874 7.874 7.706 0.168 RESID 55 (F): N 118.066 118.066 118.341 -0.275 RESID 55 (F): HA 3.967 3.967 4.118 -0.151 RESID 55 (F): C 177.160 177.160 177.952 -0.792 RESID 55 (F): CA 62.029 62.029 61.913 0.116 RESID 55 (F): CB 38.832 38.832 38.460 0.372 RESID 55 (F): H 8.013 8.013 8.656 -0.643 RESID 56 (Q): N 118.474 118.474 120.505 -2.031 RESID 56 (Q): HA 3.740 3.740 3.992 -0.252 RESID 56 (Q): C 178.531 178.531 177.970 0.561 RESID 56 (Q): CA 58.832 58.832 59.047 -0.215 RESID 56 (Q): CB 27.854 27.854 28.046 -0.192 RESID 56 (Q): H 8.265 8.265 8.549 -0.284 RESID 57 (K): N 119.207 119.207 120.763 -1.556 RESID 57 (K): HA 3.853 3.853 4.105 -0.252 RESID 57 (K): C 178.458 178.458 179.604 -1.146 RESID 57 (K): CA 59.077 59.077 59.013 0.064 RESID 57 (K): CB 32.134 32.134 32.041 0.093 RESID 57 (K): H 7.622 7.622 8.200 -0.578 RESID 58 (L): N 119.398 119.398 121.703 -2.305 RESID 58 (L): HA 3.905 3.905 3.895 0.010 RESID 58 (L): C 178.444 178.444 178.108 0.336 RESID 58 (L): CA 58.121 58.121 57.855 0.266 RESID 58 (L): CB 41.654 41.654 41.668 -0.014 RESID 58 (L): H 7.504 7.504 8.395 -0.891 RESID 59 (M): N 116.434 116.434 119.363 -2.929 RESID 59 (M): HA 3.614 3.614 3.855 -0.241 RESID 59 (M): C 177.513 177.513 177.787 -0.274 RESID 59 (M): CA 58.765 58.765 60.017 -1.252 RESID 59 (M): CB 31.060 31.060 32.447 -1.387 RESID 59 (M): H 8.049 8.049 8.649 -0.600 RESID 60 (S): N 111.447 111.447 114.382 -2.935 RESID 60 (S): HA 4.066 4.066 4.151 -0.085 RESID 60 (S): C 175.986 175.986 177.138 -1.152 RESID 60 (S): CA 61.416 61.416 61.039 0.377 RESID 60 (S): CB 62.945 62.945 62.269 0.676 RESID 60 (S): H 7.839 7.839 8.207 -0.368 RESID 61 (N): N 117.559 117.559 121.460 -3.901 RESID 61 (N): HA 4.350 4.350 4.537 -0.187 RESID 61 (N): C 176.377 176.377 176.878 -0.501 RESID 61 (N): CA 55.003 55.003 55.731 -0.728 RESID 61 (N): CB 38.873 38.873 38.383 0.490 RESID 61 (N): H 7.615 7.615 7.925 -0.310 RESID 62 (L): N 117.926 117.926 117.024 0.902 RESID 62 (L): HA 4.028 4.028 4.257 -0.229 RESID 62 (L): C 178.394 178.394 178.098 0.296 RESID 62 (L): CA 56.997 56.997 56.501 0.497 RESID 62 (L): CB 43.402 43.402 42.197 1.204 RESID 62 (L): H 7.719 7.719 8.021 -0.302 RESID 63 (D): N 115.899 115.899 119.450 -3.551 RESID 63 (D): HA 4.568 4.568 4.613 -0.045 RESID 63 (D): C 176.866 176.866 176.225 0.641 RESID 63 (D): CA 52.740 52.740 54.137 -1.397 RESID 63 (D): CB 39.486 39.486 39.828 -0.342 RESID 63 (D): H 7.707 7.707 8.406 -0.699 RESID 64 (S): N 121.158 121.158 119.886 1.272 RESID 64 (S): HA 4.080 4.080 4.349 -0.269 RESID 64 (S): C 175.780 175.780 175.526 0.254 RESID 64 (S): CA 60.698 60.698 59.702 0.996 RESID 64 (S): CB 63.034 63.034 63.377 -0.343 RESID 64 (S): H 8.034 8.034 8.636 -0.602 RESID 65 (N): N 115.443 115.443 117.487 -2.044 RESID 65 (N): HA 4.664 4.664 4.575 0.089 RESID 65 (N): C 174.775 174.775 175.018 -0.243 RESID 65 (N): CA 51.999 51.999 53.553 -1.554 RESID 65 (N): CB 37.171 37.171 38.570 -1.399 RESID 65 (N): H 8.055 8.055 8.035 0.020 RESID 66 (R): N 114.242 114.242 118.089 -3.847 RESID 66 (R): HA 3.927 3.927 4.485 -0.558 RESID 66 (R): C 175.354 175.354 175.442 -0.088 RESID 66 (R): CA 57.159 57.159 57.198 -0.039 RESID 66 (R): CB 26.853 26.853 27.206 -0.353 RESID 66 (R): H 7.560 7.560 7.834 -0.274 RESID 67 (D): N 118.260 118.260 119.884 -1.624 RESID 67 (D): HA 4.602 4.602 4.815 -0.213 RESID 67 (D): C 177.143 177.143 176.335 0.808 RESID 67 (D): CA 53.019 53.019 54.085 -1.066 RESID 67 (D): CB 40.704 40.704 41.869 -1.165 RESID 67 (D): H 8.406 8.406 8.601 -0.195 RESID 68 (N): N 115.091 115.091 115.700 -0.609 RESID 68 (N): HA 3.979 3.979 4.338 -0.359 RESID 68 (N): C 173.046 173.046 173.124 -0.078 RESID 68 (N): CA 55.337 55.337 54.416 0.922 RESID 68 (N): CB 37.890 37.890 37.643 0.247 RESID 68 (N): H 10.021 10.021 8.930 1.091 RESID 69 (E): N 115.671 115.671 116.503 -0.832 RESID 69 (E): HA 4.698 4.698 4.992 -0.294 RESID 69 (E): C 175.335 175.335 175.468 -0.133 RESID 69 (E): CA 54.871 54.871 54.973 -0.102 RESID 69 (E): CB 35.633 35.633 33.195 2.438 RESID 69 (E): H 7.724 7.724 8.065 -0.341 RESID 70 (V): N 124.606 124.606 125.689 -1.083 RESID 70 (V): HA 5.135 5.135 4.120 1.015 RESID 70 (V): C 175.876 175.876 175.659 0.217 RESID 70 (V): CA 61.142 61.142 62.825 -1.683 RESID 70 (V): CB 33.557 33.557 32.974 0.583 RESID 70 (V): H 9.814 9.814 8.577 1.237 RESID 71 (D): N 127.612 127.612 126.522 1.090 RESID 71 (D): HA 5.025 5.025 5.338 -0.313 RESID 71 (D): C 175.018 175.018 177.146 -2.128 RESID 71 (D): CA 52.561 52.561 52.644 -0.083 RESID 71 (D): CB 41.979 41.979 42.650 -0.671 RESID 71 (D): H 8.896 8.896 8.232 0.664 RESID 72 (F): N 117.738 117.738 118.412 -0.674 RESID 72 (F): C 177.390 177.390 177.776 -0.386 RESID 72 (F): CA 63.026 63.026 62.886 0.140 RESID 72 (F): CB 39.228 39.228 38.443 0.785 RESID 72 (F): H 8.993 8.993 7.889 1.104 RESID 73 (Q): N 120.479 120.479 118.522 1.957 RESID 73 (Q): HA 3.804 3.804 3.899 -0.095 RESID 73 (Q): C 178.583 178.583 177.731 0.852 RESID 73 (Q): CA 60.060 60.060 59.673 0.387 RESID 73 (Q): CB 27.828 27.828 27.929 -0.101 RESID 73 (Q): H 8.246 8.246 9.188 -0.942 RESID 74 (E): N 120.179 120.179 119.685 0.494 RESID 74 (E): HA 3.844 3.844 4.124 -0.280 RESID 74 (E): C 180.584 180.584 179.031 1.553 RESID 74 (E): CA 59.013 59.013 59.057 -0.044 RESID 74 (E): CB 30.406 30.406 28.812 1.594 RESID 74 (E): H 8.782 8.782 8.067 0.715 RESID 75 (Y): N 122.109 122.109 122.195 -0.086 RESID 75 (Y): HA 4.012 4.012 4.436 -0.424 RESID 75 (Y): C 175.383 175.383 177.471 -2.088 RESID 75 (Y): CA 60.223 60.223 61.234 -1.011 RESID 75 (Y): CB 38.790 38.790 38.585 0.205 RESID 75 (Y): H 8.619 8.619 8.672 -0.053 RESID 76 (S): N 117.790 117.790 116.606 1.184 RESID 76 (S): HA 3.326 3.326 4.005 -0.679 RESID 76 (S): C 176.930 176.930 176.631 0.299 RESID 76 (S): CA 62.377 62.377 62.655 -0.278 RESID 76 (S): CB 62.573 62.573 62.741 -0.168 RESID 76 (S): H 8.654 8.654 8.341 0.313 RESID 77 (V): N 123.033 123.033 123.218 -0.185 RESID 77 (V): HA 3.579 3.579 3.816 -0.237 RESID 77 (V): C 178.969 178.969 177.844 1.125 RESID 77 (V): CA 66.096 66.096 66.130 -0.034 RESID 77 (V): CB 31.977 31.977 31.734 0.243 RESID 77 (V): H 7.844 7.844 8.505 -0.661 RESID 78 (F): N 121.473 121.473 121.770 -0.297 RESID 78 (F): HA 4.348 4.348 4.156 0.192 RESID 78 (F): C 177.726 177.726 176.742 0.984 RESID 78 (F): CA 59.329 59.329 60.664 -1.335 RESID 78 (F): CB 38.544 38.544 38.747 -0.203 RESID 78 (F): H 7.439 7.439 7.776 -0.337 RESID 79 (L): N 118.574 118.574 117.704 0.870 RESID 79 (L): HA 3.230 3.230 3.129 0.101 RESID 79 (L): C 178.837 178.837 178.897 -0.060 RESID 79 (L): CA 57.730 57.730 57.850 -0.120 RESID 79 (L): CB 40.452 40.452 40.904 -0.452 RESID 79 (L): H 8.298 8.298 8.186 0.112 RESID 80 (S): N 112.827 112.827 114.512 -1.685 RESID 80 (S): HA 3.978 3.978 4.041 -0.063 RESID 80 (S): C 175.796 175.796 176.883 -1.087 RESID 80 (S): CA 62.278 62.278 61.799 0.479 RESID 80 (S): CB 63.148 63.148 62.581 0.567 RESID 80 (S): H 7.728 7.728 8.004 -0.276 RESID 81 (S): N 117.584 117.584 118.911 -1.327 RESID 81 (S): HA 4.151 4.151 4.166 -0.015 RESID 81 (S): C 176.761 176.761 176.535 0.226 RESID 81 (S): CA 61.673 61.673 61.755 -0.082 RESID 81 (S): CB 62.441 62.441 62.999 -0.558 RESID 81 (S): H 7.703 7.703 8.000 -0.297 RESID 82 (I): N 122.194 122.194 121.428 0.766 RESID 82 (I): HA 3.648 3.648 3.548 0.100 RESID 82 (I): C 178.743 178.743 177.435 1.308 RESID 82 (I): CA 64.149 64.149 65.393 -1.244 RESID 82 (I): CB 36.725 36.725 37.426 -0.701 RESID 82 (I): H 7.490 7.490 8.299 -0.809 RESID 83 (A): N 123.288 123.288 121.770 1.518 RESID 83 (A): HA 3.814 3.814 3.956 -0.142 RESID 83 (A): C 179.019 179.019 179.909 -0.890 RESID 83 (A): CA 55.527 55.527 55.080 0.447 RESID 83 (A): CB 17.649 17.649 18.201 -0.552 RESID 83 (A): H 8.190 8.190 7.754 0.436 RESID 84 (M): N 114.549 114.549 118.368 -3.819 RESID 84 (M): HA 4.660 4.660 3.942 0.718 RESID 84 (M): C 174.776 174.776 178.762 -3.986 RESID 84 (M): CA 58.603 58.603 59.646 -1.043 RESID 84 (M): CB 37.147 37.147 32.636 4.511 RESID 84 (M): H 8.060 8.060 8.436 -0.376 RESID 85 (M): N 114.638 114.638 118.064 -3.426 RESID 85 (M): HA 4.079 4.079 4.240 -0.161 RESID 85 (M): C 178.153 178.153 179.162 -1.009 RESID 85 (M): CA 58.444 58.444 57.280 1.164 RESID 85 (M): CB 32.523 32.523 30.883 1.640 RESID 85 (M): H 8.097 8.097 8.588 -0.491 RESID 86 (S): N 114.719 114.719 114.604 0.115 RESID 86 (S): HA 4.184 4.184 4.231 -0.047 RESID 86 (S): C 176.656 176.656 176.199 0.457 RESID 86 (S): CA 60.867 60.867 61.696 -0.829 RESID 86 (S): CB 63.250 63.250 63.148 0.102 RESID 86 (S): H 8.119 8.119 8.690 -0.571 RESID 87 (N): N 119.754 119.754 118.582 1.172 RESID 87 (N): HA 4.578 4.578 4.818 -0.240 RESID 87 (N): C 176.062 176.062 177.673 -1.611 RESID 87 (N): CA 56.176 56.176 55.843 0.333 RESID 87 (N): CB 38.748 38.748 39.178 -0.430 RESID 87 (N): H 8.328 8.328 7.760 0.568 RESID 88 (E): N 117.928 117.928 121.067 -3.139 RESID 88 (E): HA 3.739 3.739 3.950 -0.211 RESID 88 (E): C 177.870 177.870 179.073 -1.203 RESID 88 (E): CA 58.932 58.932 59.216 -0.284 RESID 88 (E): CB 29.281 29.281 29.051 0.230 RESID 88 (E): H 7.747 7.747 8.699 -0.952 RESID 89 (F): N 116.133 116.133 117.802 -1.669 RESID 89 (F): HA 4.169 4.169 4.417 -0.248 RESID 89 (F): C 176.404 176.404 178.003 -1.599 RESID 89 (F): CA 59.056 59.056 60.347 -1.291 RESID 89 (F): CB 38.842 38.842 38.886 -0.044 RESID 89 (F): H 7.465 7.465 8.570 -1.105 RESID 90 (F): N 119.130 119.130 120.646 -1.516 RESID 90 (F): HA 4.055 4.055 4.263 -0.208 RESID 90 (F): C 176.420 176.420 176.493 -0.073 RESID 90 (F): CA 59.770 59.770 60.630 -0.860 RESID 90 (F): CB 39.313 39.313 39.185 0.128 RESID 90 (F): H 7.537 7.537 7.597 -0.060 RESID 91 (E): N 118.971 118.971 117.789 1.182 RESID 91 (E): HA 3.740 3.740 4.163 -0.423 RESID 91 (E): C 176.491 176.491 177.454 -0.963 RESID 91 (E): CA 57.231 57.231 57.508 -0.277 RESID 91 (E): CB 30.048 30.048 30.317 -0.269 RESID 91 (E): H 7.938 7.938 8.447 -0.509 RESID 92 (G): N 105.912 105.912 105.438 0.474 RESID 92 (G): C 173.288 173.288 173.857 -0.569 RESID 92 (G): CA 45.064 45.064 44.897 0.167 RESID 92 (G): H 7.201 7.201 7.856 -0.655 RESID 93 (F): N 118.877 118.877 119.864 -0.987 RESID 93 (F): C 174.128 174.128 172.894 1.234 RESID 93 (F): CA 56.209 56.209 55.825 0.383 RESID 93 (F): CB 38.770 38.770 41.145 -2.375 RESID 93 (F): H 7.844 7.844 7.629 0.215 RESID 94 (P): HA 4.206 4.206 4.383 -0.177 RESID 94 (P): C 176.669 176.669 175.208 1.461 RESID 94 (P): CA 63.701 63.701 63.040 0.661 RESID 94 (P): CB 31.836 31.836 30.262 1.574 RESID 95 (D): N 118.031 118.031 122.568 -4.537 RESID 95 (D): HA 4.407 4.407 4.669 -0.262 RESID 95 (D): C 176.139 176.139 177.427 -1.288 RESID 95 (D): CA 54.481 54.481 54.588 -0.107 RESID 95 (D): CB 41.021 41.021 42.621 -1.600 RESID 95 (D): H 8.144 8.144 8.784 -0.640 RESID 96 (K): N 119.472 119.472 118.737 0.735 RESID 96 (K): HA 4.137 4.137 4.245 -0.108 RESID 96 (K): C 176.212 176.212 176.751 -0.539 RESID 96 (K): CA 56.179 56.179 57.223 -1.044 RESID 96 (K): CB 32.783 32.783 32.139 0.644 RESID 96 (K): H 7.980 7.980 7.564 0.416 RESID 97 (Q): N 120.185 120.185 119.778 0.407 RESID 97 (Q): HA 4.421 4.421 4.560 -0.139 RESID 97 (Q): C 173.700 173.700 175.049 -1.349 RESID 97 (Q): CA 53.803 53.803 53.240 0.563 RESID 97 (Q): CB 28.732 28.732 28.407 0.325 RESID 97 (Q): H 8.007 8.007 7.700 0.307 RESID 98 (P): HA 4.243 4.243 4.505 -0.262 RESID 98 (P): C 176.605 176.605 177.789 -1.184 RESID 98 (P): CA 63.014 63.014 63.995 -0.981 RESID 98 (P): CB 31.937 31.937 31.993 -0.056 RESID 99 (R): N 120.677 120.677 115.605 5.072 RESID 99 (R): HA 4.145 4.145 3.833 0.312 RESID 99 (R): C 176.053 176.053 177.299 -1.246 RESID 99 (R): CA 55.972 55.972 59.006 -3.034 RESID 99 (R): CB 30.894 30.894 28.228 2.666 RESID 99 (R): H 8.254 8.254 8.447 -0.193 RESID 100 (K): N 122.775 122.775 121.146 1.629 RESID 100 (K): HA 4.144 4.144 4.142 0.002 RESID 100 (K): C 175.376 175.376 176.260 -0.884 RESID 100 (K): CA 56.396 56.396 58.259 -1.863 RESID 100 (K): CB 33.289 33.289 32.983 0.306 RESID 100 (K): H 8.230 8.230 7.844 0.386 N HA C CA CB H RESID 3 (S): 2.381 ----- -1.564 -2.693 1.590 1.905 RESID 4 (P): ----- ----- 2.024 0.147 0.349 ----- RESID 5 (L): 0.104 0.011 -0.374 -0.644 0.811 0.726 RESID 6 (E): 0.843 -0.346 0.851 1.088 0.802 0.227 RESID 7 (K): -0.093 -0.218 0.033 1.700 0.567 0.864 RESID 8 (A): 0.099 -0.279 0.160 0.758 0.220 0.181 RESID 9 (L): -0.577 0.076 0.207 0.527 0.640 0.221 RESID 10 (D): -1.056 -0.010 1.253 0.521 -0.201 -0.023 RESID 11 (V): 0.904 -0.158 1.717 0.794 0.717 0.400 RESID 12 (M): 2.764 -0.502 0.955 2.016 1.041 0.408 RESID 13 (V): -0.303 -0.035 -1.478 0.165 2.404 0.578 RESID 14 (S): -2.177 -0.618 1.376 0.423 -0.704 1.130 RESID 15 (T): -2.807 0.134 -1.661 0.394 -0.819 0.115 RESID 16 (F): -3.357 -0.506 -1.116 0.505 0.309 -1.419 RESID 17 (H): -4.810 0.520 -0.380 -2.572 0.631 -1.227 RESID 18 (K): 0.902 -0.148 -1.194 -0.469 -0.271 -0.239 RESID 19 (Y): -3.031 -0.212 -1.460 -0.916 1.332 -0.905 RESID 20 (S): -3.354 -0.647 0.662 0.553 -2.014 0.277 RESID 21 (G): 1.098 ----- -0.567 0.179 ----- -0.756 RESID 22 (K): 1.395 -0.431 1.024 2.593 -0.382 -0.460 RESID 23 (E): -2.179 -0.001 0.215 -0.763 2.082 1.627 RESID 24 (G): 1.584 ----- -0.807 -0.030 ----- 0.310 RESID 25 (D): 3.308 -0.524 3.422 2.131 -1.026 0.261 RESID 26 (K): 13.988 -0.356 1.360 1.094 -2.924 0.723 RESID 27 (F): -0.376 -0.273 -0.757 -1.786 -2.237 0.237 RESID 28 (K): -5.002 -0.233 -0.721 0.422 1.785 -0.449 RESID 29 (L): -0.281 0.626 -0.043 -1.210 1.877 0.445 RESID 30 (N): 0.965 -0.542 -1.674 -0.916 -2.418 1.399 RESID 31 (K): -5.480 0.045 -0.244 -0.076 -0.038 -0.707 RESID 32 (S): -1.559 -0.074 0.867 -0.878 0.275 -0.791 RESID 33 (E): 0.496 -0.163 -0.288 -0.022 2.172 0.880 RESID 34 (L): -4.784 0.037 -0.414 -0.723 -0.077 0.297 RESID 35 (K): -1.440 0.548 0.577 0.179 0.105 -0.289 RESID 36 (E): 1.203 -0.272 -2.795 0.896 -0.308 -0.611 RESID 37 (L): -1.090 -0.326 1.202 1.909 0.185 -0.107 RESID 38 (L): -2.794 -0.418 -1.340 0.189 1.331 0.068 RESID 39 (T): -1.830 -0.316 -0.681 0.100 0.820 -0.787 RESID 40 (R): -4.150 -0.178 0.108 -0.230 0.411 0.202 RESID 41 (E): -4.919 0.401 0.559 -1.851 -0.300 -0.030 RESID 42 (L): -1.309 -0.161 -0.296 0.194 2.276 -0.104 RESID 43 (P): ----- -0.166 1.521 -0.400 -1.018 ----- RESID 44 (S): 0.994 -0.029 -0.709 -0.399 0.163 0.267 RESID 45 (F): 1.569 -0.169 -1.283 -0.569 0.899 -0.130 RESID 46 (L): 1.370 -0.617 -1.110 1.405 0.770 -0.253 RESID 47 (G): -5.025 ----- -1.210 -0.828 ----- 0.019 RESID 48 (K): 1.293 -0.071 -0.214 -0.507 -0.565 0.888 RESID 49 (R): -0.145 -0.143 1.041 0.167 -1.578 0.136 RESID 50 (T): -3.638 -0.155 0.263 0.418 -0.621 -0.097 RESID 51 (D): -3.266 -0.116 -0.393 -0.537 -0.889 0.187 RESID 52 (E): -2.988 -0.198 0.688 -0.823 -0.355 -0.577 RESID 53 (A): -0.507 -0.099 1.190 0.156 -0.126 0.082 RESID 54 (A): -1.009 -0.121 1.255 0.232 0.218 0.168 RESID 55 (F): -0.275 -0.151 -0.792 0.116 0.372 -0.643 RESID 56 (Q): -2.031 -0.252 0.561 -0.215 -0.192 -0.284 RESID 57 (K): -1.556 -0.252 -1.146 0.064 0.093 -0.578 RESID 58 (L): -2.305 0.010 0.336 0.266 -0.014 -0.891 RESID 59 (M): -2.929 -0.241 -0.274 -1.252 -1.387 -0.600 RESID 60 (S): -2.935 -0.085 -1.152 0.377 0.676 -0.368 RESID 61 (N): -3.901 -0.187 -0.501 -0.728 0.490 -0.310 RESID 62 (L): 0.902 -0.229 0.296 0.497 1.204 -0.302 RESID 63 (D): -3.551 -0.045 0.641 -1.397 -0.342 -0.699 RESID 64 (S): 1.272 -0.269 0.254 0.996 -0.343 -0.602 RESID 65 (N): -2.044 0.089 -0.243 -1.554 -1.399 0.020 RESID 66 (R): -3.847 -0.558 -0.088 -0.039 -0.353 -0.274 RESID 67 (D): -1.624 -0.213 0.808 -1.066 -1.165 -0.195 RESID 68 (N): -0.609 -0.359 -0.078 0.922 0.247 1.091 RESID 69 (E): -0.832 -0.294 -0.133 -0.102 2.438 -0.341 RESID 70 (V): -1.083 1.015 0.217 -1.683 0.583 1.237 RESID 71 (D): 1.090 -0.313 -2.128 -0.083 -0.671 0.664 RESID 72 (F): -0.674 ----- -0.386 0.140 0.785 1.104 RESID 73 (Q): 1.957 -0.095 0.852 0.387 -0.101 -0.942 RESID 74 (E): 0.494 -0.280 1.553 -0.044 1.594 0.715 RESID 75 (Y): -0.086 -0.424 -2.088 -1.011 0.205 -0.053 RESID 76 (S): 1.184 -0.679 0.299 -0.278 -0.168 0.313 RESID 77 (V): -0.185 -0.237 1.125 -0.034 0.243 -0.661 RESID 78 (F): -0.297 0.192 0.984 -1.335 -0.203 -0.337 RESID 79 (L): 0.870 0.101 -0.060 -0.120 -0.452 0.112 RESID 80 (S): -1.685 -0.063 -1.087 0.479 0.567 -0.276 RESID 81 (S): -1.327 -0.015 0.226 -0.082 -0.558 -0.297 RESID 82 (I): 0.766 0.100 1.308 -1.244 -0.701 -0.809 RESID 83 (A): 1.518 -0.142 -0.890 0.447 -0.552 0.436 RESID 84 (M): -3.819 0.718 -3.986 -1.043 4.511 -0.376 RESID 85 (M): -3.426 -0.161 -1.009 1.164 1.640 -0.491 RESID 86 (S): 0.115 -0.047 0.457 -0.829 0.102 -0.571 RESID 87 (N): 1.172 -0.240 -1.611 0.333 -0.430 0.568 RESID 88 (E): -3.139 -0.211 -1.203 -0.284 0.230 -0.952 RESID 89 (F): -1.669 -0.248 -1.599 -1.291 -0.044 -1.105 RESID 90 (F): -1.516 -0.208 -0.073 -0.860 0.128 -0.060 RESID 91 (E): 1.182 -0.423 -0.963 -0.277 -0.269 -0.509 RESID 92 (G): 0.474 ----- -0.569 0.167 ----- -0.655 RESID 93 (F): -0.987 ----- 1.234 0.383 -2.375 0.215 RESID 94 (P): ----- -0.177 1.461 0.661 1.574 ----- RESID 95 (D): -4.537 -0.262 -1.288 -0.107 -1.600 -0.640 RESID 96 (K): 0.735 -0.108 -0.539 -1.044 0.644 0.416 RESID 97 (Q): 0.407 -0.139 -1.349 0.563 0.325 0.307 RESID 98 (P): ----- -0.262 -1.184 -0.981 -0.056 ----- RESID 99 (R): 5.072 0.312 -1.246 -3.034 2.666 -0.193 RESID 100 (K): 1.629 0.002 -0.884 -1.863 0.306 0.386 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 94 Average Difference: 0.746 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 99 Average Difference: 0.138 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 99 Average Difference: 0.194 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 99 Average Difference: 0.140 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 95 Average Difference: -0.191 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 94 Average Difference: 0.023 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.437 -0.228 RESID 2 (A): C 173.983 173.983 177.196 -3.213 RESID 2 (A): CA 51.602 51.602 51.689 -0.087 RESID 2 (A): CB 19.876 19.876 18.202 1.674 RESID 3 (S): N 121.630 121.630 115.595 6.035 RESID 3 (S): C 172.689 172.689 174.738 -2.049 RESID 3 (S): CA 56.943 56.943 57.688 -0.745 RESID 3 (S): CB 63.102 63.102 61.851 1.251 RESID 3 (S): H 9.907 9.907 7.785 2.122 RESID 4 (P): C 179.695 179.695 177.370 2.325 RESID 4 (P): CA 65.734 65.734 65.279 0.455 RESID 4 (P): CB 31.780 31.780 30.826 0.954 RESID 5 (L): N 118.522 118.522 118.645 -0.123 RESID 5 (L): HA 4.031 4.031 4.004 0.027 RESID 5 (L): C 177.968 177.968 178.254 -0.286 RESID 5 (L): CA 57.648 57.648 57.859 -0.211 RESID 5 (L): CB 42.635 42.635 42.119 0.516 RESID 5 (L): H 8.277 8.277 8.327 -0.050 RESID 6 (E): N 118.997 118.997 119.684 -0.687 RESID 6 (E): HA 3.696 3.696 4.010 -0.314 RESID 6 (E): C 180.177 180.177 179.004 1.173 RESID 6 (E): CA 60.339 60.339 59.344 0.995 RESID 6 (E): CB 29.834 29.834 28.557 1.277 RESID 6 (E): H 8.130 8.130 8.675 -0.545 RESID 7 (K): N 117.838 117.838 119.060 -1.222 RESID 7 (K): HA 3.996 3.996 4.264 -0.268 RESID 7 (K): C 178.764 178.764 178.692 0.072 RESID 7 (K): CA 59.356 59.356 57.680 1.676 RESID 7 (K): CB 32.159 32.159 31.682 0.477 RESID 7 (K): H 8.341 8.341 8.405 -0.064 RESID 8 (A): N 122.327 122.327 122.818 -0.491 RESID 8 (A): HA 3.979 3.979 4.163 -0.184 RESID 8 (A): C 179.482 179.482 179.414 0.068 RESID 8 (A): CA 55.168 55.168 54.715 0.453 RESID 8 (A): CB 18.294 18.294 18.075 0.219 RESID 8 (A): H 8.082 8.082 8.083 -0.001 RESID 9 (L): N 118.212 118.212 118.306 -0.094 RESID 9 (L): HA 3.947 3.947 3.866 0.081 RESID 9 (L): C 178.844 178.844 178.812 0.032 RESID 9 (L): CA 58.209 58.209 57.602 0.607 RESID 9 (L): CB 41.616 41.616 41.207 0.409 RESID 9 (L): H 8.042 8.042 7.921 0.121 RESID 10 (D): N 117.997 117.997 118.472 -0.475 RESID 10 (D): HA 4.387 4.387 4.419 -0.032 RESID 10 (D): C 179.582 179.582 178.370 1.212 RESID 10 (D): CA 57.770 57.770 57.084 0.687 RESID 10 (D): CB 40.994 40.994 41.030 -0.036 RESID 10 (D): H 7.587 7.587 7.646 -0.059 RESID 11 (V): N 120.702 120.702 119.387 1.315 RESID 11 (V): HA 3.737 3.737 3.814 -0.077 RESID 11 (V): C 180.061 180.061 177.570 2.491 RESID 11 (V): CA 66.144 66.144 65.948 0.196 RESID 11 (V): CB 31.626 31.626 31.179 0.447 RESID 11 (V): H 8.099 8.099 7.807 0.292 RESID 12 (M): N 123.185 123.185 121.183 2.002 RESID 12 (M): HA 3.921 3.921 4.357 -0.436 RESID 12 (M): C 178.871 178.871 178.192 0.679 RESID 12 (M): CA 60.784 60.784 58.412 2.372 RESID 12 (M): CB 32.579 32.579 31.760 0.819 RESID 12 (M): H 8.454 8.454 7.972 0.482 RESID 13 (V): N 118.900 118.900 119.578 -0.678 RESID 13 (V): HA 3.925 3.925 3.921 0.004 RESID 13 (V): C 177.712 177.712 178.491 -0.779 RESID 13 (V): CA 66.680 66.680 66.892 -0.212 RESID 13 (V): CB 33.247 33.247 30.419 2.828 RESID 13 (V): H 8.117 8.117 7.786 0.331 RESID 14 (S): N 114.675 114.675 114.663 0.012 RESID 14 (S): HA 3.966 3.966 4.188 -0.222 RESID 14 (S): C 178.306 178.306 176.716 1.590 RESID 14 (S): CA 61.937 61.937 61.497 0.440 RESID 14 (S): CB 62.474 62.474 62.860 -0.386 RESID 14 (S): H 8.935 8.935 7.787 1.148 RESID 15 (T): N 117.582 117.582 118.926 -1.344 RESID 15 (T): HA 4.190 4.190 4.009 0.181 RESID 15 (T): C 174.459 174.459 176.195 -1.736 RESID 15 (T): CA 67.683 67.683 66.845 0.838 RESID 15 (T): CB 68.187 68.187 68.529 -0.342 RESID 15 (T): H 8.543 8.543 8.214 0.329 RESID 16 (F): N 118.606 118.606 122.318 -3.712 RESID 16 (F): HA 3.369 3.369 3.820 -0.451 RESID 16 (F): C 176.480 176.480 176.624 -0.144 RESID 16 (F): CA 62.481 62.481 61.789 0.691 RESID 16 (F): CB 39.236 39.236 38.829 0.407 RESID 16 (F): H 6.809 6.809 8.328 -1.519 RESID 17 (H): N 114.536 114.536 117.636 -3.100 RESID 17 (H): HA 4.726 4.726 4.621 0.105 RESID 17 (H): C 177.124 177.124 177.112 0.012 RESID 17 (H): CA 57.727 57.727 56.910 0.817 RESID 17 (H): CB 30.148 30.148 29.259 0.889 RESID 17 (H): H 6.955 6.955 8.124 -1.169 RESID 18 (K): N 120.739 120.739 119.309 1.430 RESID 18 (K): HA 3.718 3.718 4.055 -0.337 RESID 18 (K): C 177.006 177.006 177.810 -0.804 RESID 18 (K): CA 58.868 58.868 58.908 -0.040 RESID 18 (K): CB 32.114 32.114 32.240 -0.126 RESID 18 (K): H 7.820 7.820 7.342 0.478 RESID 19 (Y): N 112.545 112.545 116.654 -4.109 RESID 19 (Y): HA 4.139 4.139 4.286 -0.147 RESID 19 (Y): C 176.218 176.218 177.683 -1.465 RESID 19 (Y): CA 59.898 59.898 60.748 -0.850 RESID 19 (Y): CB 40.457 40.457 39.117 1.340 RESID 19 (Y): H 6.730 6.730 7.667 -0.937 RESID 20 (S): N 113.404 113.404 114.604 -1.200 RESID 20 (S): HA 3.385 3.385 4.184 -0.799 RESID 20 (S): C 176.961 176.961 176.299 0.662 RESID 20 (S): CA 61.866 61.866 60.319 1.547 RESID 20 (S): CB 60.904 60.904 63.047 -2.143 RESID 20 (S): H 8.493 8.493 8.281 0.212 RESID 21 (G): N 109.001 109.001 108.405 0.596 RESID 21 (G): C 173.502 173.502 174.529 -1.027 RESID 21 (G): CA 45.539 45.539 44.859 0.680 RESID 21 (G): H 7.512 7.512 7.618 -0.106 RESID 22 (K): N 120.754 120.754 117.874 2.880 RESID 22 (K): HA 3.795 3.795 4.353 -0.558 RESID 22 (K): C 177.354 177.354 176.285 1.069 RESID 22 (K): CA 60.007 60.007 56.820 3.187 RESID 22 (K): CB 32.983 32.983 33.425 -0.441 RESID 22 (K): H 6.958 6.958 7.379 -0.421 RESID 23 (E): N 115.305 115.305 117.435 -2.130 RESID 23 (E): HA 4.458 4.458 4.445 0.013 RESID 23 (E): C 176.733 176.733 175.681 1.052 RESID 23 (E): CA 54.435 54.435 54.857 -0.422 RESID 23 (E): CB 34.354 34.354 31.846 2.507 RESID 23 (E): H 9.425 9.425 8.051 1.374 RESID 24 (G): N 112.542 112.542 110.679 1.863 RESID 24 (G): C 173.486 173.486 173.576 -0.090 RESID 24 (G): CA 46.342 46.342 45.002 1.339 RESID 24 (G): H 8.879 8.879 8.266 0.613 RESID 25 (D): N 125.117 125.117 123.630 1.487 RESID 25 (D): HA 4.283 4.283 4.703 -0.420 RESID 25 (D): C 179.177 179.177 177.326 1.851 RESID 25 (D): CA 55.114 55.114 53.540 1.574 RESID 25 (D): CB 41.736 41.736 42.410 -0.674 RESID 25 (D): H 8.423 8.423 8.542 -0.119 RESID 26 (K): N 131.175 131.175 125.966 5.209 RESID 26 (K): HA 4.196 4.196 4.165 0.031 RESID 26 (K): C 176.638 176.638 176.407 0.231 RESID 26 (K): CA 57.968 57.968 57.476 0.492 RESID 26 (K): CB 31.223 31.223 31.993 -0.770 RESID 26 (K): H 9.247 9.247 8.575 0.672 RESID 27 (F): N 118.593 118.593 115.232 3.361 RESID 27 (F): HA 4.699 4.699 5.240 -0.541 RESID 27 (F): C 173.452 173.452 174.637 -1.185 RESID 27 (F): CA 56.032 56.032 57.175 -1.143 RESID 27 (F): CB 39.091 39.091 40.412 -1.321 RESID 27 (F): H 9.335 9.335 8.191 1.144 RESID 28 (K): N 113.854 113.854 119.623 -5.769 RESID 28 (K): HA 5.004 5.004 5.197 -0.193 RESID 28 (K): C 174.468 174.468 175.138 -0.670 RESID 28 (K): CA 55.287 55.287 55.282 0.005 RESID 28 (K): CB 39.018 39.018 37.087 1.931 RESID 28 (K): H 6.985 6.985 7.435 -0.450 RESID 29 (L): N 124.858 124.858 125.569 -0.711 RESID 29 (L): HA 5.013 5.013 4.387 0.626 RESID 29 (L): C 175.791 175.791 176.276 -0.485 RESID 29 (L): CA 52.599 52.599 53.807 -1.208 RESID 29 (L): CB 43.557 43.557 41.674 1.883 RESID 29 (L): H 9.454 9.454 9.087 0.367 RESID 30 (N): N 122.896 122.896 122.307 0.589 RESID 30 (N): HA 4.578 4.578 5.007 -0.429 RESID 30 (N): C 174.969 174.969 176.595 -1.626 RESID 30 (N): CA 51.098 51.098 52.335 -1.237 RESID 30 (N): CB 37.358 37.358 39.519 -2.161 RESID 30 (N): H 9.560 9.560 8.120 1.440 RESID 31 (K): N 115.136 115.136 121.067 -5.931 RESID 31 (K): HA 3.870 3.870 3.796 0.074 RESID 31 (K): C 177.992 177.992 178.441 -0.449 RESID 31 (K): CA 61.035 61.035 60.777 0.258 RESID 31 (K): CB 32.205 32.205 31.849 0.356 RESID 31 (K): H 8.204 8.204 8.712 -0.508 RESID 32 (S): N 113.755 113.755 114.424 -0.669 RESID 32 (S): HA 3.939 3.939 4.041 -0.102 RESID 32 (S): C 177.484 177.484 176.471 1.013 RESID 32 (S): CA 61.374 61.374 61.615 -0.241 RESID 32 (S): CB 62.733 62.733 62.785 -0.052 RESID 32 (S): H 7.575 7.575 8.228 -0.653 RESID 33 (E): N 122.657 122.657 121.186 1.471 RESID 33 (E): HA 3.913 3.913 4.340 -0.427 RESID 33 (E): C 178.560 178.560 179.086 -0.526 RESID 33 (E): CA 58.842 58.842 58.108 0.733 RESID 33 (E): CB 31.199 31.199 29.836 1.363 RESID 33 (E): H 8.608 8.608 7.706 0.902 RESID 34 (L): N 117.375 117.375 123.191 -5.816 RESID 34 (L): HA 3.805 3.805 3.780 0.025 RESID 34 (L): C 177.693 177.693 177.871 -0.178 RESID 34 (L): CA 57.776 57.776 58.623 -0.847 RESID 34 (L): CB 41.697 41.697 41.730 -0.033 RESID 34 (L): H 8.859 8.859 8.792 0.067 RESID 35 (K): N 117.418 117.418 118.680 -1.262 RESID 35 (K): HA 3.526 3.526 2.925 0.601 RESID 35 (K): C 179.129 179.129 178.610 0.519 RESID 35 (K): CA 60.166 60.166 60.050 0.116 RESID 35 (K): CB 31.759 31.759 31.525 0.234 RESID 35 (K): H 7.901 7.901 8.135 -0.234 RESID 36 (E): N 120.491 120.491 119.497 0.994 RESID 36 (E): HA 3.719 3.719 4.030 -0.311 RESID 36 (E): C 176.354 176.354 179.243 -2.889 RESID 36 (E): CA 59.969 59.969 59.142 0.827 RESID 36 (E): CB 29.393 29.393 29.725 -0.332 RESID 36 (E): H 7.619 7.619 7.693 -0.074 RESID 37 (L): N 120.058 120.058 120.838 -0.780 RESID 37 (L): HA 2.425 2.425 2.939 -0.514 RESID 37 (L): C 179.412 179.412 178.684 0.728 RESID 37 (L): CA 59.437 59.437 57.528 1.909 RESID 37 (L): CB 41.804 41.804 41.573 0.231 RESID 37 (L): H 7.762 7.762 8.109 -0.347 RESID 38 (L): N 116.987 116.987 119.637 -2.650 RESID 38 (L): HA 3.665 3.665 4.117 -0.452 RESID 38 (L): C 178.279 178.279 179.541 -1.262 RESID 38 (L): CA 58.678 58.678 58.403 0.276 RESID 38 (L): CB 42.314 42.314 41.010 1.304 RESID 38 (L): H 8.532 8.532 8.450 0.082 RESID 39 (T): N 108.650 108.650 111.077 -2.427 RESID 39 (T): HA 3.693 3.693 3.984 -0.291 RESID 39 (T): C 176.231 176.231 176.866 -0.635 RESID 39 (T): CA 65.997 65.997 65.951 0.046 RESID 39 (T): CB 69.618 69.618 68.857 0.761 RESID 39 (T): H 7.883 7.883 8.701 -0.818 RESID 40 (R): N 115.482 115.482 119.650 -4.168 RESID 40 (R): HA 4.152 4.152 4.318 -0.166 RESID 40 (R): C 178.520 178.520 178.416 0.104 RESID 40 (R): CA 58.035 58.035 58.209 -0.174 RESID 40 (R): CB 31.245 31.245 30.863 0.382 RESID 40 (R): H 8.015 8.015 8.021 -0.006 RESID 41 (E): N 112.106 112.106 116.266 -4.160 RESID 41 (E): HA 4.834 4.834 4.386 0.448 RESID 41 (E): C 177.856 177.856 176.598 1.258 RESID 41 (E): CA 55.198 55.198 56.533 -1.335 RESID 41 (E): CB 30.321 30.321 30.451 -0.130 RESID 41 (E): H 8.463 8.463 8.330 0.133 RESID 42 (L): N 119.287 119.287 120.978 -1.691 RESID 42 (L): HA 5.052 5.052 4.940 0.112 RESID 42 (L): C 174.457 174.457 174.544 -0.087 RESID 42 (L): CA 52.838 52.838 52.557 0.281 RESID 42 (L): CB 44.083 44.083 41.973 2.110 RESID 42 (L): H 7.688 7.688 7.601 0.087 RESID 43 (P): HA 4.204 4.204 4.407 -0.203 RESID 43 (P): C 179.969 179.969 179.035 0.934 RESID 43 (P): CA 65.689 65.689 65.843 -0.154 RESID 43 (P): CB 30.827 30.827 31.968 -1.141 RESID 44 (S): N 114.352 114.352 113.662 0.690 RESID 44 (S): HA 4.093 4.093 4.268 -0.175 RESID 44 (S): C 175.709 175.709 176.406 -0.697 RESID 44 (S): CA 60.793 60.793 60.989 -0.196 RESID 44 (S): CB 62.400 62.400 62.755 -0.354 RESID 44 (S): H 8.674 8.674 8.329 0.345 RESID 45 (F): N 121.558 121.558 119.928 1.630 RESID 45 (F): HA 4.152 4.152 4.250 -0.098 RESID 45 (F): C 176.441 176.441 176.932 -0.491 RESID 45 (F): CA 60.334 60.334 60.996 -0.662 RESID 45 (F): CB 39.789 39.789 39.228 0.561 RESID 45 (F): H 7.952 7.952 8.154 -0.202 RESID 46 (L): N 117.590 117.590 117.691 -0.101 RESID 46 (L): HA 3.836 3.836 4.365 -0.529 RESID 46 (L): C 178.236 178.236 179.329 -1.093 RESID 46 (L): CA 56.144 56.144 55.926 0.218 RESID 46 (L): CB 42.516 42.516 42.423 0.093 RESID 46 (L): H 7.906 7.906 8.630 -0.724 RESID 47 (G): N 104.817 104.817 108.146 -3.329 RESID 47 (G): C 174.665 174.665 176.079 -1.414 RESID 47 (G): CA 45.985 45.985 46.979 -0.994 RESID 47 (G): H 7.646 7.646 7.876 -0.230 RESID 48 (K): N 120.422 120.422 119.532 0.890 RESID 48 (K): HA 4.152 4.152 4.192 -0.040 RESID 48 (K): C 177.029 177.029 176.512 0.517 RESID 48 (K): CA 56.480 56.480 56.923 -0.444 RESID 48 (K): CB 32.252 32.252 32.675 -0.423 RESID 48 (K): H 8.400 8.400 7.287 1.113 RESID 49 (R): N 119.815 119.815 119.417 0.398 RESID 49 (R): HA 4.303 4.303 4.521 -0.218 RESID 49 (R): C 175.183 175.183 174.228 0.955 RESID 49 (R): CA 55.699 55.699 54.948 0.751 RESID 49 (R): CB 29.507 29.507 31.215 -1.708 RESID 49 (R): H 7.801 7.801 7.719 0.082 RESID 50 (T): N 110.525 110.525 113.997 -3.472 RESID 50 (T): HA 4.091 4.091 4.111 -0.020 RESID 50 (T): C 174.108 174.108 173.842 0.266 RESID 50 (T): CA 61.579 61.579 61.729 -0.150 RESID 50 (T): CB 69.136 69.136 69.256 -0.120 RESID 50 (T): H 7.808 7.808 7.951 -0.143 RESID 51 (D): N 121.073 121.073 125.030 -3.957 RESID 51 (D): HA 4.560 4.560 4.723 -0.163 RESID 51 (D): C 175.715 175.715 176.182 -0.467 RESID 51 (D): CA 53.054 53.054 53.260 -0.206 RESID 51 (D): CB 41.811 41.811 43.163 -1.352 RESID 51 (D): H 7.924 7.924 7.582 0.342 RESID 52 (E): N 120.418 120.418 124.393 -3.975 RESID 52 (E): HA 4.042 4.042 4.216 -0.174 RESID 52 (E): C 178.726 178.726 178.089 0.637 RESID 52 (E): CA 59.560 59.560 60.358 -0.798 RESID 52 (E): CB 29.384 29.384 29.754 -0.370 RESID 52 (E): H 8.515 8.515 9.100 -0.585 RESID 53 (A): N 120.807 120.807 120.818 -0.011 RESID 53 (A): HA 4.036 4.036 4.164 -0.128 RESID 53 (A): C 180.416 180.416 179.161 1.255 RESID 53 (A): CA 55.141 55.141 54.888 0.253 RESID 53 (A): CB 17.944 17.944 18.116 -0.172 RESID 53 (A): H 8.242 8.242 8.449 -0.207 RESID 54 (A): N 121.069 121.069 122.548 -1.479 RESID 54 (A): HA 3.927 3.927 4.010 -0.083 RESID 54 (A): C 180.846 180.846 179.561 1.285 RESID 54 (A): CA 54.977 54.977 54.794 0.183 RESID 54 (A): CB 18.337 18.337 18.096 0.241 RESID 54 (A): H 7.874 7.874 7.606 0.268 RESID 55 (F): N 118.066 118.066 118.120 -0.054 RESID 55 (F): HA 3.967 3.967 4.100 -0.133 RESID 55 (F): C 177.160 177.160 178.043 -0.883 RESID 55 (F): CA 62.029 62.029 61.923 0.106 RESID 55 (F): CB 38.832 38.832 38.227 0.605 RESID 55 (F): H 8.013 8.013 8.772 -0.759 RESID 56 (Q): N 118.474 118.474 120.015 -1.541 RESID 56 (Q): HA 3.740 3.740 4.030 -0.290 RESID 56 (Q): C 178.531 178.531 178.113 0.418 RESID 56 (Q): CA 58.832 58.832 58.924 -0.092 RESID 56 (Q): CB 27.854 27.854 28.021 -0.167 RESID 56 (Q): H 8.265 8.265 8.387 -0.122 RESID 57 (K): N 119.207 119.207 120.960 -1.753 RESID 57 (K): HA 3.853 3.853 4.137 -0.284 RESID 57 (K): C 178.458 178.458 179.635 -1.177 RESID 57 (K): CA 59.077 59.077 58.936 0.141 RESID 57 (K): CB 32.134 32.134 32.062 0.072 RESID 57 (K): H 7.622 7.622 8.210 -0.588 RESID 58 (L): N 119.398 119.398 122.153 -2.755 RESID 58 (L): HA 3.905 3.905 3.967 -0.062 RESID 58 (L): C 178.444 178.444 178.151 0.293 RESID 58 (L): CA 58.121 58.121 57.957 0.164 RESID 58 (L): CB 41.654 41.654 41.735 -0.081 RESID 58 (L): H 7.504 7.504 8.453 -0.949 RESID 59 (M): N 116.434 116.434 119.517 -3.083 RESID 59 (M): HA 3.614 3.614 3.882 -0.268 RESID 59 (M): C 177.513 177.513 177.902 -0.389 RESID 59 (M): CA 58.765 58.765 59.911 -1.146 RESID 59 (M): CB 31.060 31.060 32.382 -1.322 RESID 59 (M): H 8.049 8.049 8.707 -0.658 RESID 60 (S): N 111.447 111.447 114.214 -2.767 RESID 60 (S): HA 4.066 4.066 4.152 -0.086 RESID 60 (S): C 175.986 175.986 177.015 -1.029 RESID 60 (S): CA 61.416 61.416 61.060 0.356 RESID 60 (S): CB 62.945 62.945 62.338 0.607 RESID 60 (S): H 7.839 7.839 8.154 -0.315 RESID 61 (N): N 117.559 117.559 120.898 -3.339 RESID 61 (N): HA 4.350 4.350 4.572 -0.222 RESID 61 (N): C 176.377 176.377 176.848 -0.471 RESID 61 (N): CA 55.003 55.003 55.447 -0.444 RESID 61 (N): CB 38.873 38.873 38.506 0.367 RESID 61 (N): H 7.615 7.615 7.732 -0.117 RESID 62 (L): N 117.926 117.926 116.627 1.299 RESID 62 (L): HA 4.028 4.028 4.333 -0.305 RESID 62 (L): C 178.394 178.394 177.664 0.730 RESID 62 (L): CA 56.997 56.997 56.334 0.663 RESID 62 (L): CB 43.402 43.402 42.222 1.180 RESID 62 (L): H 7.719 7.719 8.064 -0.345 RESID 63 (D): N 115.899 115.899 119.595 -3.696 RESID 63 (D): HA 4.568 4.568 4.819 -0.251 RESID 63 (D): C 176.866 176.866 176.464 0.402 RESID 63 (D): CA 52.740 52.740 53.870 -1.130 RESID 63 (D): CB 39.486 39.486 39.845 -0.359 RESID 63 (D): H 7.707 7.707 8.409 -0.702 RESID 64 (S): N 121.158 121.158 121.738 -0.580 RESID 64 (S): HA 4.080 4.080 4.364 -0.284 RESID 64 (S): C 175.780 175.780 175.460 0.320 RESID 64 (S): CA 60.698 60.698 60.255 0.443 RESID 64 (S): CB 63.034 63.034 63.388 -0.354 RESID 64 (S): H 8.034 8.034 8.614 -0.580 RESID 65 (N): N 115.443 115.443 118.841 -3.398 RESID 65 (N): HA 4.664 4.664 4.593 0.071 RESID 65 (N): C 174.775 174.775 175.520 -0.745 RESID 65 (N): CA 51.999 51.999 53.746 -1.747 RESID 65 (N): CB 37.171 37.171 38.612 -1.441 RESID 65 (N): H 8.055 8.055 8.478 -0.423 RESID 66 (R): N 114.242 114.242 116.214 -1.972 RESID 66 (R): HA 3.927 3.927 4.502 -0.575 RESID 66 (R): C 175.354 175.354 175.346 0.008 RESID 66 (R): CA 57.159 57.159 57.301 -0.142 RESID 66 (R): CB 26.853 26.853 27.282 -0.428 RESID 66 (R): H 7.560 7.560 8.238 -0.678 RESID 67 (D): N 118.260 118.260 119.619 -1.359 RESID 67 (D): HA 4.602 4.602 4.768 -0.166 RESID 67 (D): C 177.143 177.143 176.267 0.876 RESID 67 (D): CA 53.019 53.019 53.699 -0.680 RESID 67 (D): CB 40.704 40.704 41.540 -0.836 RESID 67 (D): H 8.406 8.406 8.324 0.082 RESID 68 (N): N 115.091 115.091 113.892 1.199 RESID 68 (N): HA 3.979 3.979 4.383 -0.404 RESID 68 (N): C 173.046 173.046 173.217 -0.171 RESID 68 (N): CA 55.337 55.337 54.198 1.139 RESID 68 (N): CB 37.890 37.890 37.414 0.476 RESID 68 (N): H 10.021 10.021 8.561 1.460 RESID 69 (E): N 115.671 115.671 116.954 -1.283 RESID 69 (E): HA 4.698 4.698 5.011 -0.313 RESID 69 (E): C 175.335 175.335 175.595 -0.260 RESID 69 (E): CA 54.871 54.871 54.787 0.084 RESID 69 (E): CB 35.633 35.633 33.115 2.518 RESID 69 (E): H 7.724 7.724 7.776 -0.052 RESID 70 (V): N 124.606 124.606 126.408 -1.802 RESID 70 (V): HA 5.135 5.135 4.295 0.840 RESID 70 (V): C 175.876 175.876 176.070 -0.194 RESID 70 (V): CA 61.142 61.142 62.858 -1.716 RESID 70 (V): CB 33.557 33.557 32.590 0.967 RESID 70 (V): H 9.814 9.814 8.825 0.989 RESID 71 (D): N 127.612 127.612 128.181 -0.569 RESID 71 (D): HA 5.025 5.025 5.413 -0.388 RESID 71 (D): C 175.018 175.018 177.812 -2.794 RESID 71 (D): CA 52.561 52.561 52.845 -0.284 RESID 71 (D): CB 41.979 41.979 43.517 -1.538 RESID 71 (D): H 8.896 8.896 9.506 -0.610 RESID 72 (F): N 117.738 117.738 119.183 -1.445 RESID 72 (F): C 177.390 177.390 177.643 -0.253 RESID 72 (F): CA 63.026 63.026 62.258 0.769 RESID 72 (F): CB 39.228 39.228 38.311 0.917 RESID 72 (F): H 8.993 8.993 8.152 0.841 RESID 73 (Q): N 120.479 120.479 119.809 0.670 RESID 73 (Q): HA 3.804 3.804 3.837 -0.033 RESID 73 (Q): C 178.583 178.583 177.961 0.622 RESID 73 (Q): CA 60.060 60.060 59.887 0.173 RESID 73 (Q): CB 27.828 27.828 28.548 -0.720 RESID 73 (Q): H 8.246 8.246 8.371 -0.125 RESID 74 (E): N 120.179 120.179 118.684 1.495 RESID 74 (E): HA 3.844 3.844 4.074 -0.230 RESID 74 (E): C 180.584 180.584 179.216 1.368 RESID 74 (E): CA 59.013 59.013 59.421 -0.408 RESID 74 (E): CB 30.406 30.406 29.254 1.152 RESID 74 (E): H 8.782 8.782 8.329 0.453 RESID 75 (Y): N 122.109 122.109 121.449 0.660 RESID 75 (Y): HA 4.012 4.012 4.510 -0.498 RESID 75 (Y): C 175.383 175.383 177.473 -2.090 RESID 75 (Y): CA 60.223 60.223 60.236 -0.013 RESID 75 (Y): CB 38.790 38.790 38.864 -0.074 RESID 75 (Y): H 8.619 8.619 8.603 0.016 RESID 76 (S): N 117.790 117.790 115.755 2.035 RESID 76 (S): HA 3.326 3.326 4.037 -0.711 RESID 76 (S): C 176.930 176.930 176.613 0.317 RESID 76 (S): CA 62.377 62.377 61.449 0.928 RESID 76 (S): CB 62.573 62.573 62.818 -0.245 RESID 76 (S): H 8.654 8.654 8.444 0.210 RESID 77 (V): N 123.033 123.033 123.201 -0.168 RESID 77 (V): HA 3.579 3.579 3.823 -0.244 RESID 77 (V): C 178.969 178.969 177.844 1.125 RESID 77 (V): CA 66.096 66.096 66.461 -0.365 RESID 77 (V): CB 31.977 31.977 31.464 0.513 RESID 77 (V): H 7.844 7.844 8.375 -0.531 RESID 78 (F): N 121.473 121.473 121.172 0.301 RESID 78 (F): HA 4.348 4.348 4.124 0.224 RESID 78 (F): C 177.726 177.726 176.834 0.892 RESID 78 (F): CA 59.329 59.329 60.888 -1.559 RESID 78 (F): CB 38.544 38.544 38.744 -0.200 RESID 78 (F): H 7.439 7.439 7.644 -0.205 RESID 79 (L): N 118.574 118.574 117.780 0.794 RESID 79 (L): HA 3.230 3.230 3.183 0.047 RESID 79 (L): C 178.837 178.837 178.878 -0.041 RESID 79 (L): CA 57.730 57.730 57.580 0.150 RESID 79 (L): CB 40.452 40.452 40.985 -0.533 RESID 79 (L): H 8.298 8.298 8.012 0.286 RESID 80 (S): N 112.827 112.827 115.320 -2.493 RESID 80 (S): HA 3.978 3.978 4.037 -0.059 RESID 80 (S): C 175.796 175.796 176.897 -1.101 RESID 80 (S): CA 62.278 62.278 61.802 0.476 RESID 80 (S): CB 63.148 63.148 62.517 0.631 RESID 80 (S): H 7.728 7.728 8.452 -0.724 RESID 81 (S): N 117.584 117.584 118.678 -1.094 RESID 81 (S): HA 4.151 4.151 4.154 -0.003 RESID 81 (S): C 176.761 176.761 176.672 0.089 RESID 81 (S): CA 61.673 61.673 61.415 0.258 RESID 81 (S): CB 62.441 62.441 62.819 -0.378 RESID 81 (S): H 7.703 7.703 8.045 -0.342 RESID 82 (I): N 122.194 122.194 121.372 0.822 RESID 82 (I): HA 3.648 3.648 3.607 0.041 RESID 82 (I): C 178.743 178.743 177.297 1.446 RESID 82 (I): CA 64.149 64.149 65.281 -1.131 RESID 82 (I): CB 36.725 36.725 37.329 -0.604 RESID 82 (I): H 7.490 7.490 7.806 -0.316 RESID 83 (A): N 123.288 123.288 122.026 1.262 RESID 83 (A): HA 3.814 3.814 3.952 -0.138 RESID 83 (A): C 179.019 179.019 179.975 -0.956 RESID 83 (A): CA 55.527 55.527 55.054 0.473 RESID 83 (A): CB 17.649 17.649 18.270 -0.621 RESID 83 (A): H 8.190 8.190 7.833 0.357 RESID 84 (M): N 114.549 114.549 117.524 -2.975 RESID 84 (M): HA 4.660 4.660 4.122 0.538 RESID 84 (M): C 174.776 174.776 178.323 -3.547 RESID 84 (M): CA 58.603 58.603 59.165 -0.562 RESID 84 (M): CB 37.147 37.147 32.815 4.332 RESID 84 (M): H 8.060 8.060 8.424 -0.364 RESID 85 (M): N 114.638 114.638 119.381 -4.743 RESID 85 (M): HA 4.079 4.079 4.294 -0.215 RESID 85 (M): C 178.153 178.153 178.543 -0.390 RESID 85 (M): CA 58.444 58.444 58.796 -0.352 RESID 85 (M): CB 32.523 32.523 31.684 0.838 RESID 85 (M): H 8.097 8.097 8.528 -0.431 RESID 86 (S): N 114.719 114.719 115.018 -0.299 RESID 86 (S): HA 4.184 4.184 4.278 -0.094 RESID 86 (S): C 176.656 176.656 176.770 -0.114 RESID 86 (S): CA 60.867 60.867 61.548 -0.681 RESID 86 (S): CB 63.250 63.250 62.808 0.442 RESID 86 (S): H 8.119 8.119 8.623 -0.504 RESID 87 (N): N 119.754 119.754 120.651 -0.897 RESID 87 (N): HA 4.578 4.578 4.535 0.043 RESID 87 (N): C 176.062 176.062 177.401 -1.339 RESID 87 (N): CA 56.176 56.176 56.409 -0.233 RESID 87 (N): CB 38.748 38.748 38.724 0.024 RESID 87 (N): H 8.328 8.328 7.708 0.620 RESID 88 (E): N 117.928 117.928 119.676 -1.748 RESID 88 (E): HA 3.739 3.739 3.991 -0.252 RESID 88 (E): C 177.870 177.870 179.094 -1.224 RESID 88 (E): CA 58.932 58.932 59.241 -0.309 RESID 88 (E): CB 29.281 29.281 29.542 -0.261 RESID 88 (E): H 7.747 7.747 8.676 -0.929 RESID 89 (F): N 116.133 116.133 119.783 -3.650 RESID 89 (F): HA 4.169 4.169 4.334 -0.165 RESID 89 (F): C 176.404 176.404 176.657 -0.253 RESID 89 (F): CA 59.056 59.056 59.572 -0.516 RESID 89 (F): CB 38.842 38.842 39.470 -0.628 RESID 89 (F): H 7.465 7.465 7.825 -0.360 RESID 90 (F): N 119.130 119.130 120.207 -1.077 RESID 90 (F): HA 4.055 4.055 4.070 -0.015 RESID 90 (F): C 176.420 176.420 176.498 -0.078 RESID 90 (F): CA 59.770 59.770 60.612 -0.842 RESID 90 (F): CB 39.313 39.313 39.277 0.036 RESID 90 (F): H 7.537 7.537 7.399 0.138 RESID 91 (E): N 118.971 118.971 117.549 1.422 RESID 91 (E): HA 3.740 3.740 3.988 -0.248 RESID 91 (E): C 176.491 176.491 177.595 -1.104 RESID 91 (E): CA 57.231 57.231 57.297 -0.066 RESID 91 (E): CB 30.048 30.048 29.895 0.153 RESID 91 (E): H 7.938 7.938 7.944 -0.006 RESID 92 (G): N 105.912 105.912 106.418 -0.506 RESID 92 (G): C 173.288 173.288 173.672 -0.384 RESID 92 (G): CA 45.064 45.064 44.996 0.068 RESID 92 (G): H 7.201 7.201 7.627 -0.426 RESID 93 (F): N 118.877 118.877 115.862 3.015 RESID 93 (F): C 174.128 174.128 173.119 1.009 RESID 93 (F): CA 56.209 56.209 53.823 2.386 RESID 93 (F): CB 38.770 38.770 39.484 -0.714 RESID 93 (F): H 7.844 7.844 7.380 0.464 RESID 94 (P): HA 4.206 4.206 4.415 -0.209 RESID 94 (P): C 176.669 176.669 176.524 0.145 RESID 94 (P): CA 63.701 63.701 62.950 0.751 RESID 94 (P): CB 31.836 31.836 30.645 1.191 RESID 95 (D): N 118.031 118.031 121.805 -3.774 RESID 95 (D): HA 4.407 4.407 4.286 0.121 RESID 95 (D): C 176.139 176.139 176.401 -0.262 RESID 95 (D): CA 54.481 54.481 55.703 -1.222 RESID 95 (D): CB 41.021 41.021 40.647 0.374 RESID 95 (D): H 8.144 8.144 8.291 -0.147 RESID 96 (K): N 119.472 119.472 117.003 2.469 RESID 96 (K): HA 4.137 4.137 4.242 -0.105 RESID 96 (K): C 176.212 176.212 176.789 -0.577 RESID 96 (K): CA 56.179 56.179 56.518 -0.339 RESID 96 (K): CB 32.783 32.783 31.905 0.878 RESID 96 (K): H 7.980 7.980 8.143 -0.163 RESID 97 (Q): N 120.185 120.185 119.736 0.449 RESID 97 (Q): HA 4.421 4.421 4.806 -0.385 RESID 97 (Q): C 173.700 173.700 174.660 -0.960 RESID 97 (Q): CA 53.803 53.803 52.634 1.169 RESID 97 (Q): CB 28.732 28.732 27.509 1.223 RESID 97 (Q): H 8.007 8.007 7.525 0.482 RESID 98 (P): HA 4.243 4.243 4.500 -0.257 RESID 98 (P): C 176.605 176.605 176.772 -0.167 RESID 98 (P): CA 63.014 63.014 63.730 -0.716 RESID 98 (P): CB 31.937 31.937 31.716 0.221 RESID 99 (R): N 120.677 120.677 114.830 5.847 RESID 99 (R): HA 4.145 4.145 4.037 0.108 RESID 99 (R): C 176.053 176.053 175.467 0.586 RESID 99 (R): CA 55.972 55.972 57.333 -1.361 RESID 99 (R): CB 30.894 30.894 28.382 2.512 RESID 99 (R): H 8.254 8.254 8.544 -0.290 RESID 100 (K): N 122.775 122.775 114.838 7.937 RESID 100 (K): HA 4.144 4.144 4.334 -0.190 RESID 100 (K): C 175.376 175.376 175.530 -0.154 RESID 100 (K): CA 56.396 56.396 55.927 0.469 RESID 100 (K): CB 33.289 33.289 33.401 -0.112 RESID 100 (K): H 8.230 8.230 7.990 0.240 N HA C CA CB H RESID 3 (S): 6.035 ----- -2.049 -0.745 1.251 2.122 RESID 4 (P): ----- ----- 2.325 0.455 0.954 ----- RESID 5 (L): -0.123 0.027 -0.286 -0.211 0.516 -0.050 RESID 6 (E): -0.687 -0.314 1.173 0.995 1.277 -0.545 RESID 7 (K): -1.222 -0.268 0.072 1.676 0.477 -0.064 RESID 8 (A): -0.491 -0.184 0.068 0.453 0.219 -0.001 RESID 9 (L): -0.094 0.081 0.032 0.607 0.409 0.121 RESID 10 (D): -0.475 -0.032 1.212 0.687 -0.036 -0.059 RESID 11 (V): 1.315 -0.077 2.491 0.196 0.447 0.292 RESID 12 (M): 2.002 -0.436 0.679 2.372 0.819 0.482 RESID 13 (V): -0.678 0.004 -0.779 -0.212 2.828 0.331 RESID 14 (S): 0.012 -0.222 1.590 0.440 -0.386 1.148 RESID 15 (T): -1.344 0.181 -1.736 0.838 -0.342 0.329 RESID 16 (F): -3.712 -0.451 -0.144 0.691 0.407 -1.519 RESID 17 (H): -3.100 0.105 0.012 0.817 0.889 -1.169 RESID 18 (K): 1.430 -0.337 -0.804 -0.040 -0.126 0.478 RESID 19 (Y): -4.109 -0.147 -1.465 -0.850 1.340 -0.937 RESID 20 (S): -1.200 -0.799 0.662 1.547 -2.143 0.212 RESID 21 (G): 0.596 ----- -1.027 0.680 ----- -0.106 RESID 22 (K): 2.880 -0.558 1.069 3.187 -0.441 -0.421 RESID 23 (E): -2.130 0.013 1.052 -0.422 2.507 1.374 RESID 24 (G): 1.863 ----- -0.090 1.339 ----- 0.613 RESID 25 (D): 1.487 -0.420 1.851 1.574 -0.674 -0.119 RESID 26 (K): 5.209 0.031 0.231 0.492 -0.770 0.672 RESID 27 (F): 3.361 -0.541 -1.185 -1.143 -1.321 1.144 RESID 28 (K): -5.769 -0.193 -0.670 0.005 1.931 -0.450 RESID 29 (L): -0.711 0.626 -0.485 -1.208 1.883 0.367 RESID 30 (N): 0.589 -0.429 -1.626 -1.237 -2.161 1.440 RESID 31 (K): -5.931 0.074 -0.449 0.258 0.356 -0.508 RESID 32 (S): -0.669 -0.102 1.013 -0.241 -0.052 -0.653 RESID 33 (E): 1.471 -0.427 -0.526 0.733 1.363 0.902 RESID 34 (L): -5.816 0.025 -0.178 -0.847 -0.033 0.067 RESID 35 (K): -1.262 0.601 0.519 0.116 0.234 -0.234 RESID 36 (E): 0.994 -0.311 -2.889 0.827 -0.332 -0.074 RESID 37 (L): -0.780 -0.514 0.728 1.909 0.231 -0.347 RESID 38 (L): -2.650 -0.452 -1.262 0.276 1.304 0.082 RESID 39 (T): -2.427 -0.291 -0.635 0.046 0.761 -0.818 RESID 40 (R): -4.168 -0.166 0.104 -0.174 0.382 -0.006 RESID 41 (E): -4.160 0.448 1.258 -1.335 -0.130 0.133 RESID 42 (L): -1.691 0.112 -0.087 0.281 2.110 0.087 RESID 43 (P): ----- -0.203 0.934 -0.154 -1.141 ----- RESID 44 (S): 0.690 -0.175 -0.697 -0.196 -0.354 0.345 RESID 45 (F): 1.630 -0.098 -0.491 -0.662 0.561 -0.202 RESID 46 (L): -0.101 -0.529 -1.093 0.218 0.093 -0.724 RESID 47 (G): -3.329 ----- -1.414 -0.994 ----- -0.230 RESID 48 (K): 0.890 -0.040 0.517 -0.444 -0.423 1.113 RESID 49 (R): 0.398 -0.218 0.955 0.751 -1.708 0.082 RESID 50 (T): -3.472 -0.020 0.266 -0.150 -0.120 -0.143 RESID 51 (D): -3.957 -0.163 -0.467 -0.206 -1.352 0.342 RESID 52 (E): -3.975 -0.174 0.637 -0.798 -0.370 -0.585 RESID 53 (A): -0.011 -0.128 1.255 0.253 -0.172 -0.207 RESID 54 (A): -1.479 -0.083 1.285 0.183 0.241 0.268 RESID 55 (F): -0.054 -0.133 -0.883 0.106 0.605 -0.759 RESID 56 (Q): -1.541 -0.290 0.418 -0.092 -0.167 -0.122 RESID 57 (K): -1.753 -0.284 -1.177 0.141 0.072 -0.588 RESID 58 (L): -2.755 -0.062 0.293 0.164 -0.081 -0.949 RESID 59 (M): -3.083 -0.268 -0.389 -1.146 -1.322 -0.658 RESID 60 (S): -2.767 -0.086 -1.029 0.356 0.607 -0.315 RESID 61 (N): -3.339 -0.222 -0.471 -0.444 0.367 -0.117 RESID 62 (L): 1.299 -0.305 0.730 0.663 1.180 -0.345 RESID 63 (D): -3.696 -0.251 0.402 -1.130 -0.359 -0.702 RESID 64 (S): -0.580 -0.284 0.320 0.443 -0.354 -0.580 RESID 65 (N): -3.398 0.071 -0.745 -1.747 -1.441 -0.423 RESID 66 (R): -1.972 -0.575 0.008 -0.142 -0.428 -0.678 RESID 67 (D): -1.359 -0.166 0.876 -0.680 -0.836 0.082 RESID 68 (N): 1.199 -0.404 -0.171 1.139 0.476 1.460 RESID 69 (E): -1.283 -0.313 -0.260 0.084 2.518 -0.052 RESID 70 (V): -1.802 0.840 -0.194 -1.716 0.967 0.989 RESID 71 (D): -0.569 -0.388 -2.794 -0.284 -1.538 -0.610 RESID 72 (F): -1.445 ----- -0.253 0.769 0.917 0.841 RESID 73 (Q): 0.670 -0.033 0.622 0.173 -0.720 -0.125 RESID 74 (E): 1.495 -0.230 1.368 -0.408 1.152 0.453 RESID 75 (Y): 0.660 -0.498 -2.090 -0.013 -0.074 0.016 RESID 76 (S): 2.035 -0.711 0.317 0.928 -0.245 0.210 RESID 77 (V): -0.168 -0.244 1.125 -0.365 0.513 -0.531 RESID 78 (F): 0.301 0.224 0.892 -1.559 -0.200 -0.205 RESID 79 (L): 0.794 0.047 -0.041 0.150 -0.533 0.286 RESID 80 (S): -2.493 -0.059 -1.101 0.476 0.631 -0.724 RESID 81 (S): -1.094 -0.003 0.089 0.258 -0.378 -0.342 RESID 82 (I): 0.822 0.041 1.446 -1.131 -0.604 -0.316 RESID 83 (A): 1.262 -0.138 -0.956 0.473 -0.621 0.357 RESID 84 (M): -2.975 0.538 -3.547 -0.562 4.332 -0.364 RESID 85 (M): -4.743 -0.215 -0.390 -0.352 0.838 -0.431 RESID 86 (S): -0.299 -0.094 -0.114 -0.681 0.442 -0.504 RESID 87 (N): -0.897 0.043 -1.339 -0.233 0.024 0.620 RESID 88 (E): -1.748 -0.252 -1.224 -0.309 -0.261 -0.929 RESID 89 (F): -3.650 -0.165 -0.253 -0.516 -0.628 -0.360 RESID 90 (F): -1.077 -0.015 -0.078 -0.842 0.036 0.138 RESID 91 (E): 1.422 -0.248 -1.104 -0.066 0.153 -0.006 RESID 92 (G): -0.506 ----- -0.384 0.068 ----- -0.426 RESID 93 (F): 3.015 ----- 1.009 2.386 -0.714 0.464 RESID 94 (P): ----- -0.209 0.145 0.751 1.191 ----- RESID 95 (D): -3.774 0.121 -0.262 -1.222 0.374 -0.147 RESID 96 (K): 2.469 -0.105 -0.577 -0.339 0.878 -0.163 RESID 97 (Q): 0.449 -0.385 -0.960 1.169 1.223 0.482 RESID 98 (P): ----- -0.257 -0.167 -0.716 0.221 ----- RESID 99 (R): 5.847 0.108 0.586 -1.361 2.512 -0.290 RESID 100 (K): 7.937 -0.190 -0.154 0.469 -0.112 0.240 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 94 Average Difference: 0.660 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 99 Average Difference: 0.138 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 99 Average Difference: 0.144 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 99 Average Difference: -0.057 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 95 Average Difference: -0.247 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 94 Average Difference: 0.019 +/- 0.618 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.528 -0.319 RESID 2 (A): C 173.983 173.983 177.390 -3.407 RESID 2 (A): CA 51.602 51.602 51.305 0.297 RESID 2 (A): CB 19.876 19.876 17.299 2.577 RESID 3 (S): N 121.630 121.630 120.482 1.148 RESID 3 (S): C 172.689 172.689 174.047 -1.358 RESID 3 (S): CA 56.943 56.943 58.526 -1.583 RESID 3 (S): CB 63.102 63.102 61.730 1.372 RESID 3 (S): H 9.907 9.907 7.839 2.068 RESID 4 (P): C 179.695 179.695 177.911 1.784 RESID 4 (P): CA 65.734 65.734 65.641 0.093 RESID 4 (P): CB 31.780 31.780 31.444 0.336 RESID 5 (L): N 118.522 118.522 118.977 -0.455 RESID 5 (L): HA 4.031 4.031 3.954 0.077 RESID 5 (L): C 177.968 177.968 178.563 -0.595 RESID 5 (L): CA 57.648 57.648 58.355 -0.707 RESID 5 (L): CB 42.635 42.635 41.778 0.857 RESID 5 (L): H 8.277 8.277 7.383 0.894 RESID 6 (E): N 118.997 118.997 117.835 1.162 RESID 6 (E): HA 3.696 3.696 3.959 -0.263 RESID 6 (E): C 180.177 180.177 178.993 1.184 RESID 6 (E): CA 60.339 60.339 59.347 0.992 RESID 6 (E): CB 29.834 29.834 29.240 0.594 RESID 6 (E): H 8.130 8.130 7.915 0.215 RESID 7 (K): N 117.838 117.838 118.440 -0.602 RESID 7 (K): HA 3.996 3.996 4.157 -0.161 RESID 7 (K): C 178.764 178.764 178.728 0.036 RESID 7 (K): CA 59.356 59.356 58.107 1.249 RESID 7 (K): CB 32.159 32.159 31.814 0.345 RESID 7 (K): H 8.341 8.341 7.809 0.532 RESID 8 (A): N 122.327 122.327 122.056 0.271 RESID 8 (A): HA 3.979 3.979 4.190 -0.211 RESID 8 (A): C 179.482 179.482 179.362 0.120 RESID 8 (A): CA 55.168 55.168 54.398 0.770 RESID 8 (A): CB 18.294 18.294 18.058 0.236 RESID 8 (A): H 8.082 8.082 7.998 0.084 RESID 9 (L): N 118.212 118.212 118.512 -0.300 RESID 9 (L): HA 3.947 3.947 3.850 0.097 RESID 9 (L): C 178.844 178.844 178.599 0.245 RESID 9 (L): CA 58.209 58.209 57.489 0.720 RESID 9 (L): CB 41.616 41.616 41.115 0.501 RESID 9 (L): H 8.042 8.042 7.807 0.235 RESID 10 (D): N 117.997 117.997 119.433 -1.436 RESID 10 (D): HA 4.387 4.387 4.381 0.006 RESID 10 (D): C 179.582 179.582 178.448 1.134 RESID 10 (D): CA 57.770 57.770 57.279 0.491 RESID 10 (D): CB 40.994 40.994 40.892 0.103 RESID 10 (D): H 7.587 7.587 7.607 -0.020 RESID 11 (V): N 120.702 120.702 119.257 1.445 RESID 11 (V): HA 3.737 3.737 3.748 -0.011 RESID 11 (V): C 180.061 180.061 177.616 2.445 RESID 11 (V): CA 66.144 66.144 65.797 0.347 RESID 11 (V): CB 31.626 31.626 31.610 0.016 RESID 11 (V): H 8.099 8.099 7.416 0.683 RESID 12 (M): N 123.185 123.185 119.742 3.443 RESID 12 (M): HA 3.921 3.921 4.091 -0.170 RESID 12 (M): C 178.871 178.871 177.283 1.588 RESID 12 (M): CA 60.784 60.784 58.627 2.157 RESID 12 (M): CB 32.579 32.579 32.135 0.444 RESID 12 (M): H 8.454 8.454 7.676 0.778 RESID 13 (V): N 118.900 118.900 120.606 -1.706 RESID 13 (V): HA 3.925 3.925 3.070 0.855 RESID 13 (V): C 177.712 177.712 177.935 -0.223 RESID 13 (V): CA 66.680 66.680 66.020 0.659 RESID 13 (V): CB 33.247 33.247 31.230 2.017 RESID 13 (V): H 8.117 8.117 7.398 0.719 RESID 14 (S): N 114.675 114.675 115.449 -0.774 RESID 14 (S): HA 3.966 3.966 3.891 0.075 RESID 14 (S): C 178.306 178.306 176.498 1.808 RESID 14 (S): CA 61.937 61.937 60.845 1.092 RESID 14 (S): CB 62.474 62.474 62.962 -0.488 RESID 14 (S): H 8.935 8.935 7.476 1.459 RESID 15 (T): N 117.582 117.582 118.934 -1.352 RESID 15 (T): HA 4.190 4.190 3.911 0.279 RESID 15 (T): C 174.459 174.459 176.262 -1.803 RESID 15 (T): CA 67.683 67.683 66.701 0.982 RESID 15 (T): CB 68.187 68.187 68.441 -0.254 RESID 15 (T): H 8.543 8.543 7.923 0.620 RESID 16 (F): N 118.606 118.606 118.620 -0.014 RESID 16 (F): HA 3.369 3.369 4.067 -0.698 RESID 16 (F): C 176.480 176.480 178.344 -1.864 RESID 16 (F): CA 62.481 62.481 59.484 2.997 RESID 16 (F): CB 39.236 39.236 37.206 2.030 RESID 16 (F): H 6.809 6.809 7.170 -0.361 RESID 17 (H): N 114.536 114.536 117.729 -3.193 RESID 17 (H): HA 4.726 4.726 4.495 0.231 RESID 17 (H): C 177.124 177.124 177.610 -0.486 RESID 17 (H): CA 57.727 57.727 57.502 0.225 RESID 17 (H): CB 30.148 30.148 29.266 0.882 RESID 17 (H): H 6.955 6.955 8.033 -1.078 RESID 18 (K): N 120.739 120.739 120.259 0.480 RESID 18 (K): HA 3.718 3.718 3.877 -0.159 RESID 18 (K): C 177.006 177.006 177.174 -0.168 RESID 18 (K): CA 58.868 58.868 59.194 -0.326 RESID 18 (K): CB 32.114 32.114 32.149 -0.035 RESID 18 (K): H 7.820 7.820 7.523 0.297 RESID 19 (Y): N 112.545 112.545 114.870 -2.325 RESID 19 (Y): HA 4.139 4.139 4.421 -0.282 RESID 19 (Y): C 176.218 176.218 177.712 -1.494 RESID 19 (Y): CA 59.898 59.898 60.164 -0.266 RESID 19 (Y): CB 40.457 40.457 39.143 1.314 RESID 19 (Y): H 6.730 6.730 7.574 -0.844 RESID 20 (S): N 113.404 113.404 116.612 -3.208 RESID 20 (S): HA 3.385 3.385 4.266 -0.881 RESID 20 (S): C 176.961 176.961 175.899 1.062 RESID 20 (S): CA 61.866 61.866 61.538 0.327 RESID 20 (S): CB 60.904 60.904 63.182 -2.278 RESID 20 (S): H 8.493 8.493 8.490 0.003 RESID 21 (G): N 109.001 109.001 106.327 2.674 RESID 21 (G): C 173.502 173.502 174.170 -0.668 RESID 21 (G): CA 45.539 45.539 44.890 0.649 RESID 21 (G): H 7.512 7.512 7.799 -0.287 RESID 22 (K): N 120.754 120.754 118.268 2.486 RESID 22 (K): HA 3.795 3.795 4.383 -0.588 RESID 22 (K): C 177.354 177.354 176.389 0.965 RESID 22 (K): CA 60.007 60.007 56.636 3.371 RESID 22 (K): CB 32.983 32.983 33.851 -0.868 RESID 22 (K): H 6.958 6.958 7.690 -0.732 RESID 23 (E): N 115.305 115.305 116.599 -1.294 RESID 23 (E): HA 4.458 4.458 4.408 0.050 RESID 23 (E): C 176.733 176.733 175.547 1.186 RESID 23 (E): CA 54.435 54.435 55.903 -1.468 RESID 23 (E): CB 34.354 34.354 32.575 1.779 RESID 23 (E): H 9.425 9.425 7.583 1.842 RESID 24 (G): N 112.542 112.542 112.942 -0.400 RESID 24 (G): C 173.486 173.486 173.451 0.035 RESID 24 (G): CA 46.342 46.342 45.238 1.104 RESID 24 (G): H 8.879 8.879 8.433 0.446 RESID 25 (D): N 125.117 125.117 121.527 3.590 RESID 25 (D): HA 4.283 4.283 4.650 -0.367 RESID 25 (D): C 179.177 179.177 175.644 3.533 RESID 25 (D): CA 55.114 55.114 52.630 2.484 RESID 25 (D): CB 41.736 41.736 43.948 -2.212 RESID 25 (D): H 8.423 8.423 7.820 0.603 RESID 26 (K): N 131.175 131.175 121.233 9.942 RESID 26 (K): HA 4.196 4.196 4.208 -0.012 RESID 26 (K): C 176.638 176.638 175.988 0.650 RESID 26 (K): CA 57.968 57.968 58.263 -0.295 RESID 26 (K): CB 31.223 31.223 32.306 -1.083 RESID 26 (K): H 9.247 9.247 8.432 0.815 RESID 27 (F): N 118.593 118.593 109.305 9.288 RESID 27 (F): HA 4.699 4.699 4.999 -0.300 RESID 27 (F): C 173.452 173.452 173.939 -0.487 RESID 27 (F): CA 56.032 56.032 55.551 0.481 RESID 27 (F): CB 39.091 39.091 38.983 0.108 RESID 27 (F): H 9.335 9.335 7.052 2.283 RESID 28 (K): N 113.854 113.854 119.478 -5.624 RESID 28 (K): HA 5.004 5.004 4.744 0.260 RESID 28 (K): C 174.468 174.468 175.102 -0.634 RESID 28 (K): CA 55.287 55.287 55.044 0.243 RESID 28 (K): CB 39.018 39.018 37.138 1.880 RESID 28 (K): H 6.985 6.985 7.350 -0.365 RESID 29 (L): N 124.858 124.858 125.170 -0.312 RESID 29 (L): HA 5.013 5.013 4.637 0.376 RESID 29 (L): C 175.791 175.791 175.805 -0.014 RESID 29 (L): CA 52.599 52.599 53.470 -0.871 RESID 29 (L): CB 43.557 43.557 42.177 1.380 RESID 29 (L): H 9.454 9.454 8.815 0.639 RESID 30 (N): N 122.896 122.896 121.613 1.283 RESID 30 (N): HA 4.578 4.578 5.040 -0.462 RESID 30 (N): C 174.969 174.969 176.456 -1.487 RESID 30 (N): CA 51.098 51.098 52.021 -0.923 RESID 30 (N): CB 37.358 37.358 39.606 -2.248 RESID 30 (N): H 9.560 9.560 8.265 1.295 RESID 31 (K): N 115.136 115.136 120.154 -5.018 RESID 31 (K): HA 3.870 3.870 3.830 0.040 RESID 31 (K): C 177.992 177.992 178.638 -0.646 RESID 31 (K): CA 61.035 61.035 60.732 0.303 RESID 31 (K): CB 32.205 32.205 32.109 0.096 RESID 31 (K): H 8.204 8.204 8.882 -0.678 RESID 32 (S): N 113.755 113.755 115.114 -1.359 RESID 32 (S): HA 3.939 3.939 3.982 -0.043 RESID 32 (S): C 177.484 177.484 176.636 0.848 RESID 32 (S): CA 61.374 61.374 61.795 -0.421 RESID 32 (S): CB 62.733 62.733 62.804 -0.071 RESID 32 (S): H 7.575 7.575 8.055 -0.480 RESID 33 (E): N 122.657 122.657 121.802 0.855 RESID 33 (E): HA 3.913 3.913 4.113 -0.200 RESID 33 (E): C 178.560 178.560 178.892 -0.332 RESID 33 (E): CA 58.842 58.842 58.615 0.227 RESID 33 (E): CB 31.199 31.199 29.464 1.735 RESID 33 (E): H 8.608 8.608 7.655 0.953 RESID 34 (L): N 117.375 117.375 122.546 -5.171 RESID 34 (L): HA 3.805 3.805 3.832 -0.027 RESID 34 (L): C 177.693 177.693 178.082 -0.389 RESID 34 (L): CA 57.776 57.776 58.753 -0.977 RESID 34 (L): CB 41.697 41.697 41.833 -0.136 RESID 34 (L): H 8.859 8.859 8.773 0.086 RESID 35 (K): N 117.418 117.418 118.336 -0.918 RESID 35 (K): HA 3.526 3.526 3.346 0.180 RESID 35 (K): C 179.129 179.129 178.658 0.471 RESID 35 (K): CA 60.166 60.166 60.031 0.135 RESID 35 (K): CB 31.759 31.759 31.491 0.268 RESID 35 (K): H 7.901 7.901 8.296 -0.395 RESID 36 (E): N 120.491 120.491 119.484 1.007 RESID 36 (E): HA 3.719 3.719 3.931 -0.212 RESID 36 (E): C 176.354 176.354 178.964 -2.610 RESID 36 (E): CA 59.969 59.969 58.872 1.097 RESID 36 (E): CB 29.393 29.393 29.518 -0.125 RESID 36 (E): H 7.619 7.619 7.502 0.117 RESID 37 (L): N 120.058 120.058 121.277 -1.219 RESID 37 (L): HA 2.425 2.425 3.121 -0.696 RESID 37 (L): C 179.412 179.412 178.391 1.021 RESID 37 (L): CA 59.437 59.437 57.764 1.673 RESID 37 (L): CB 41.804 41.804 41.846 -0.042 RESID 37 (L): H 7.762 7.762 7.826 -0.064 RESID 38 (L): N 116.987 116.987 120.392 -3.405 RESID 38 (L): HA 3.665 3.665 4.245 -0.580 RESID 38 (L): C 178.279 178.279 180.166 -1.887 RESID 38 (L): CA 58.678 58.678 58.288 0.390 RESID 38 (L): CB 42.314 42.314 40.788 1.526 RESID 38 (L): H 8.532 8.532 8.842 -0.310 RESID 39 (T): N 108.650 108.650 110.992 -2.342 RESID 39 (T): HA 3.693 3.693 4.052 -0.359 RESID 39 (T): C 176.231 176.231 177.195 -0.964 RESID 39 (T): CA 65.997 65.997 66.356 -0.359 RESID 39 (T): CB 69.618 69.618 68.483 1.135 RESID 39 (T): H 7.883 7.883 8.528 -0.645 RESID 40 (R): N 115.482 115.482 119.624 -4.142 RESID 40 (R): HA 4.152 4.152 4.306 -0.154 RESID 40 (R): C 178.520 178.520 178.430 0.090 RESID 40 (R): CA 58.035 58.035 58.041 -0.006 RESID 40 (R): CB 31.245 31.245 30.777 0.468 RESID 40 (R): H 8.015 8.015 7.833 0.182 RESID 41 (E): N 112.106 112.106 117.207 -5.101 RESID 41 (E): HA 4.834 4.834 4.443 0.391 RESID 41 (E): C 177.856 177.856 177.200 0.656 RESID 41 (E): CA 55.198 55.198 57.030 -1.832 RESID 41 (E): CB 30.321 30.321 30.921 -0.600 RESID 41 (E): H 8.463 8.463 8.445 0.018 RESID 42 (L): N 119.287 119.287 121.281 -1.994 RESID 42 (L): HA 5.052 5.052 4.999 0.053 RESID 42 (L): C 174.457 174.457 174.464 -0.007 RESID 42 (L): CA 52.838 52.838 52.452 0.386 RESID 42 (L): CB 44.083 44.083 42.131 1.952 RESID 42 (L): H 7.688 7.688 8.024 -0.336 RESID 43 (P): HA 4.204 4.204 4.372 -0.168 RESID 43 (P): C 179.969 179.969 178.403 1.566 RESID 43 (P): CA 65.689 65.689 65.820 -0.131 RESID 43 (P): CB 30.827 30.827 31.960 -1.133 RESID 44 (S): N 114.352 114.352 112.858 1.494 RESID 44 (S): HA 4.093 4.093 4.233 -0.140 RESID 44 (S): C 175.709 175.709 176.325 -0.616 RESID 44 (S): CA 60.793 60.793 60.836 -0.043 RESID 44 (S): CB 62.400 62.400 62.811 -0.411 RESID 44 (S): H 8.674 8.674 8.265 0.409 RESID 45 (F): N 121.558 121.558 122.163 -0.605 RESID 45 (F): HA 4.152 4.152 4.292 -0.140 RESID 45 (F): C 176.441 176.441 176.956 -0.515 RESID 45 (F): CA 60.334 60.334 60.964 -0.630 RESID 45 (F): CB 39.789 39.789 39.235 0.554 RESID 45 (F): H 7.952 7.952 8.301 -0.349 RESID 46 (L): N 117.590 117.590 115.666 1.924 RESID 46 (L): HA 3.836 3.836 4.314 -0.478 RESID 46 (L): C 178.236 178.236 178.116 0.120 RESID 46 (L): CA 56.144 56.144 54.748 1.396 RESID 46 (L): CB 42.516 42.516 41.948 0.568 RESID 46 (L): H 7.906 7.906 7.793 0.113 RESID 47 (G): N 104.817 104.817 108.526 -3.709 RESID 47 (G): C 174.665 174.665 175.764 -1.099 RESID 47 (G): CA 45.985 45.985 46.837 -0.851 RESID 47 (G): H 7.646 7.646 7.573 0.073 RESID 48 (K): N 120.422 120.422 118.530 1.892 RESID 48 (K): HA 4.152 4.152 4.227 -0.075 RESID 48 (K): C 177.029 177.029 176.876 0.153 RESID 48 (K): CA 56.480 56.480 56.907 -0.428 RESID 48 (K): CB 32.252 32.252 32.821 -0.569 RESID 48 (K): H 8.400 8.400 7.409 0.991 RESID 49 (R): N 119.815 119.815 120.303 -0.488 RESID 49 (R): HA 4.303 4.303 4.393 -0.090 RESID 49 (R): C 175.183 175.183 173.939 1.244 RESID 49 (R): CA 55.699 55.699 55.845 -0.146 RESID 49 (R): CB 29.507 29.507 30.735 -1.228 RESID 49 (R): H 7.801 7.801 7.189 0.612 RESID 50 (T): N 110.525 110.525 113.654 -3.129 RESID 50 (T): HA 4.091 4.091 4.312 -0.221 RESID 50 (T): C 174.108 174.108 173.568 0.540 RESID 50 (T): CA 61.579 61.579 60.861 0.718 RESID 50 (T): CB 69.136 69.136 70.330 -1.194 RESID 50 (T): H 7.808 7.808 7.708 0.100 RESID 51 (D): N 121.073 121.073 123.390 -2.317 RESID 51 (D): HA 4.560 4.560 4.619 -0.059 RESID 51 (D): C 175.715 175.715 176.106 -0.391 RESID 51 (D): CA 53.054 53.054 53.716 -0.662 RESID 51 (D): CB 41.811 41.811 42.528 -0.717 RESID 51 (D): H 7.924 7.924 7.661 0.263 RESID 52 (E): N 120.418 120.418 122.608 -2.190 RESID 52 (E): HA 4.042 4.042 4.176 -0.134 RESID 52 (E): C 178.726 178.726 178.015 0.711 RESID 52 (E): CA 59.560 59.560 60.023 -0.463 RESID 52 (E): CB 29.384 29.384 29.724 -0.340 RESID 52 (E): H 8.515 8.515 8.978 -0.463 RESID 53 (A): N 120.807 120.807 121.006 -0.199 RESID 53 (A): HA 4.036 4.036 4.170 -0.134 RESID 53 (A): C 180.416 180.416 179.174 1.242 RESID 53 (A): CA 55.141 55.141 54.858 0.283 RESID 53 (A): CB 17.944 17.944 18.173 -0.229 RESID 53 (A): H 8.242 8.242 8.552 -0.310 RESID 54 (A): N 121.069 121.069 122.014 -0.945 RESID 54 (A): HA 3.927 3.927 3.997 -0.070 RESID 54 (A): C 180.846 180.846 179.647 1.199 RESID 54 (A): CA 54.977 54.977 54.752 0.225 RESID 54 (A): CB 18.337 18.337 18.024 0.313 RESID 54 (A): H 7.874 7.874 7.813 0.061 RESID 55 (F): N 118.066 118.066 117.782 0.284 RESID 55 (F): HA 3.967 3.967 4.204 -0.237 RESID 55 (F): C 177.160 177.160 177.829 -0.669 RESID 55 (F): CA 62.029 62.029 61.748 0.281 RESID 55 (F): CB 38.832 38.832 38.486 0.346 RESID 55 (F): H 8.013 8.013 8.000 0.013 RESID 56 (Q): N 118.474 118.474 120.513 -2.039 RESID 56 (Q): HA 3.740 3.740 3.986 -0.246 RESID 56 (Q): C 178.531 178.531 178.027 0.504 RESID 56 (Q): CA 58.832 58.832 59.189 -0.357 RESID 56 (Q): CB 27.854 27.854 27.995 -0.141 RESID 56 (Q): H 8.265 8.265 8.041 0.224 RESID 57 (K): N 119.207 119.207 119.902 -0.695 RESID 57 (K): HA 3.853 3.853 4.066 -0.213 RESID 57 (K): C 178.458 178.458 179.143 -0.685 RESID 57 (K): CA 59.077 59.077 59.111 -0.034 RESID 57 (K): CB 32.134 32.134 32.032 0.102 RESID 57 (K): H 7.622 7.622 8.279 -0.657 RESID 58 (L): N 119.398 119.398 121.718 -2.320 RESID 58 (L): HA 3.905 3.905 3.935 -0.030 RESID 58 (L): C 178.444 178.444 178.316 0.128 RESID 58 (L): CA 58.121 58.121 57.923 0.197 RESID 58 (L): CB 41.654 41.654 41.684 -0.030 RESID 58 (L): H 7.504 7.504 8.226 -0.722 RESID 59 (M): N 116.434 116.434 119.508 -3.074 RESID 59 (M): HA 3.614 3.614 3.876 -0.262 RESID 59 (M): C 177.513 177.513 178.137 -0.624 RESID 59 (M): CA 58.765 58.765 59.542 -0.777 RESID 59 (M): CB 31.060 31.060 32.019 -0.959 RESID 59 (M): H 8.049 8.049 8.639 -0.590 RESID 60 (S): N 111.447 111.447 114.400 -2.953 RESID 60 (S): HA 4.066 4.066 4.141 -0.075 RESID 60 (S): C 175.986 175.986 177.119 -1.133 RESID 60 (S): CA 61.416 61.416 61.092 0.324 RESID 60 (S): CB 62.945 62.945 62.741 0.204 RESID 60 (S): H 7.839 7.839 8.184 -0.345 RESID 61 (N): N 117.559 117.559 119.823 -2.264 RESID 61 (N): HA 4.350 4.350 4.558 -0.208 RESID 61 (N): C 176.377 176.377 177.035 -0.658 RESID 61 (N): CA 55.003 55.003 55.504 -0.501 RESID 61 (N): CB 38.873 38.873 38.577 0.297 RESID 61 (N): H 7.615 7.615 7.937 -0.322 RESID 62 (L): N 117.926 117.926 117.236 0.690 RESID 62 (L): HA 4.028 4.028 4.224 -0.196 RESID 62 (L): C 178.394 178.394 177.784 0.610 RESID 62 (L): CA 56.997 56.997 56.312 0.685 RESID 62 (L): CB 43.402 43.402 42.163 1.239 RESID 62 (L): H 7.719 7.719 8.038 -0.319 RESID 63 (D): N 115.899 115.899 118.729 -2.830 RESID 63 (D): HA 4.568 4.568 4.429 0.139 RESID 63 (D): C 176.866 176.866 176.149 0.717 RESID 63 (D): CA 52.740 52.740 54.387 -1.647 RESID 63 (D): CB 39.486 39.486 39.827 -0.341 RESID 63 (D): H 7.707 7.707 8.329 -0.622 RESID 64 (S): N 121.158 121.158 120.880 0.278 RESID 64 (S): HA 4.080 4.080 4.309 -0.229 RESID 64 (S): C 175.780 175.780 175.603 0.177 RESID 64 (S): CA 60.698 60.698 59.912 0.786 RESID 64 (S): CB 63.034 63.034 63.246 -0.212 RESID 64 (S): H 8.034 8.034 8.555 -0.521 RESID 65 (N): N 115.443 115.443 118.791 -3.348 RESID 65 (N): HA 4.664 4.664 4.593 0.071 RESID 65 (N): C 174.775 174.775 175.079 -0.304 RESID 65 (N): CA 51.999 51.999 53.945 -1.946 RESID 65 (N): CB 37.171 37.171 38.682 -1.511 RESID 65 (N): H 8.055 8.055 8.092 -0.037 RESID 66 (R): N 114.242 114.242 117.000 -2.758 RESID 66 (R): HA 3.927 3.927 4.439 -0.512 RESID 66 (R): C 175.354 175.354 175.432 -0.078 RESID 66 (R): CA 57.159 57.159 57.166 -0.007 RESID 66 (R): CB 26.853 26.853 27.232 -0.379 RESID 66 (R): H 7.560 7.560 7.532 0.028 RESID 67 (D): N 118.260 118.260 119.535 -1.275 RESID 67 (D): HA 4.602 4.602 4.723 -0.121 RESID 67 (D): C 177.143 177.143 176.058 1.085 RESID 67 (D): CA 53.019 53.019 53.197 -0.178 RESID 67 (D): CB 40.704 40.704 41.565 -0.861 RESID 67 (D): H 8.406 8.406 8.394 0.012 RESID 68 (N): N 115.091 115.091 115.280 -0.189 RESID 68 (N): HA 3.979 3.979 4.416 -0.437 RESID 68 (N): C 173.046 173.046 173.386 -0.340 RESID 68 (N): CA 55.337 55.337 54.395 0.942 RESID 68 (N): CB 37.890 37.890 37.559 0.331 RESID 68 (N): H 10.021 10.021 8.833 1.188 RESID 69 (E): N 115.671 115.671 116.698 -1.027 RESID 69 (E): HA 4.698 4.698 4.801 -0.103 RESID 69 (E): C 175.335 175.335 175.172 0.163 RESID 69 (E): CA 54.871 54.871 54.979 -0.108 RESID 69 (E): CB 35.633 35.633 33.005 2.628 RESID 69 (E): H 7.724 7.724 7.765 -0.041 RESID 70 (V): N 124.606 124.606 125.303 -0.697 RESID 70 (V): HA 5.135 5.135 4.079 1.056 RESID 70 (V): C 175.876 175.876 175.811 0.065 RESID 70 (V): CA 61.142 61.142 62.156 -1.014 RESID 70 (V): CB 33.557 33.557 32.044 1.514 RESID 70 (V): H 9.814 9.814 8.789 1.025 RESID 71 (D): N 127.612 127.612 127.006 0.606 RESID 71 (D): HA 5.025 5.025 4.968 0.057 RESID 71 (D): C 175.018 175.018 177.481 -2.463 RESID 71 (D): CA 52.561 52.561 53.255 -0.694 RESID 71 (D): CB 41.979 41.979 42.350 -0.371 RESID 71 (D): H 8.896 8.896 8.283 0.613 RESID 72 (F): N 117.738 117.738 117.899 -0.161 RESID 72 (F): C 177.390 177.390 178.070 -0.680 RESID 72 (F): CA 63.026 63.026 63.047 -0.021 RESID 72 (F): CB 39.228 39.228 38.650 0.578 RESID 72 (F): H 8.993 8.993 8.450 0.543 RESID 73 (Q): N 120.479 120.479 119.605 0.874 RESID 73 (Q): HA 3.804 3.804 4.011 -0.207 RESID 73 (Q): C 178.583 178.583 177.926 0.657 RESID 73 (Q): CA 60.060 60.060 59.865 0.195 RESID 73 (Q): CB 27.828 27.828 28.352 -0.524 RESID 73 (Q): H 8.246 8.246 8.627 -0.381 RESID 74 (E): N 120.179 120.179 118.840 1.339 RESID 74 (E): HA 3.844 3.844 4.035 -0.191 RESID 74 (E): C 180.584 180.584 179.168 1.416 RESID 74 (E): CA 59.013 59.013 59.511 -0.498 RESID 74 (E): CB 30.406 30.406 28.773 1.633 RESID 74 (E): H 8.782 8.782 8.793 -0.011 RESID 75 (Y): N 122.109 122.109 120.727 1.382 RESID 75 (Y): HA 4.012 4.012 4.177 -0.165 RESID 75 (Y): C 175.383 175.383 177.259 -1.876 RESID 75 (Y): CA 60.223 60.223 61.304 -1.081 RESID 75 (Y): CB 38.790 38.790 38.384 0.406 RESID 75 (Y): H 8.619 8.619 8.415 0.204 RESID 76 (S): N 117.790 117.790 116.614 1.176 RESID 76 (S): HA 3.326 3.326 4.353 -1.027 RESID 76 (S): C 176.930 176.930 176.379 0.551 RESID 76 (S): CA 62.377 62.377 62.394 -0.017 RESID 76 (S): CB 62.573 62.573 62.769 -0.196 RESID 76 (S): H 8.654 8.654 8.420 0.234 RESID 77 (V): N 123.033 123.033 121.794 1.239 RESID 77 (V): HA 3.579 3.579 3.762 -0.183 RESID 77 (V): C 178.969 178.969 177.404 1.565 RESID 77 (V): CA 66.096 66.096 66.139 -0.043 RESID 77 (V): CB 31.977 31.977 31.038 0.939 RESID 77 (V): H 7.844 7.844 8.485 -0.641 RESID 78 (F): N 121.473 121.473 122.486 -1.013 RESID 78 (F): HA 4.348 4.348 4.151 0.197 RESID 78 (F): C 177.726 177.726 178.099 -0.373 RESID 78 (F): CA 59.329 59.329 60.509 -1.180 RESID 78 (F): CB 38.544 38.544 38.344 0.200 RESID 78 (F): H 7.439 7.439 7.543 -0.104 RESID 79 (L): N 118.574 118.574 118.958 -0.384 RESID 79 (L): HA 3.230 3.230 3.303 -0.073 RESID 79 (L): C 178.837 178.837 178.741 0.096 RESID 79 (L): CA 57.730 57.730 57.700 0.030 RESID 79 (L): CB 40.452 40.452 41.089 -0.637 RESID 79 (L): H 8.298 8.298 8.301 -0.003 RESID 80 (S): N 112.827 112.827 115.355 -2.528 RESID 80 (S): HA 3.978 3.978 3.946 0.032 RESID 80 (S): C 175.796 175.796 176.441 -0.645 RESID 80 (S): CA 62.278 62.278 61.946 0.332 RESID 80 (S): CB 63.148 63.148 63.147 0.001 RESID 80 (S): H 7.728 7.728 8.555 -0.827 RESID 81 (S): N 117.584 117.584 118.231 -0.647 RESID 81 (S): HA 4.151 4.151 4.175 -0.024 RESID 81 (S): C 176.761 176.761 176.845 -0.084 RESID 81 (S): CA 61.673 61.673 61.490 0.183 RESID 81 (S): CB 62.441 62.441 62.369 0.072 RESID 81 (S): H 7.703 7.703 8.360 -0.657 RESID 82 (I): N 122.194 122.194 123.149 -0.955 RESID 82 (I): HA 3.648 3.648 3.617 0.031 RESID 82 (I): C 178.743 178.743 178.072 0.671 RESID 82 (I): CA 64.149 64.149 65.218 -1.069 RESID 82 (I): CB 36.725 36.725 36.960 -0.235 RESID 82 (I): H 7.490 7.490 8.167 -0.677 RESID 83 (A): N 123.288 123.288 123.063 0.225 RESID 83 (A): HA 3.814 3.814 4.068 -0.254 RESID 83 (A): C 179.019 179.019 180.008 -0.989 RESID 83 (A): CA 55.527 55.527 54.750 0.777 RESID 83 (A): CB 17.649 17.649 18.743 -1.094 RESID 83 (A): H 8.190 8.190 7.858 0.332 RESID 84 (M): N 114.549 114.549 118.046 -3.497 RESID 84 (M): HA 4.660 4.660 4.017 0.643 RESID 84 (M): C 174.776 174.776 178.628 -3.852 RESID 84 (M): CA 58.603 58.603 59.411 -0.808 RESID 84 (M): CB 37.147 37.147 32.668 4.479 RESID 84 (M): H 8.060 8.060 8.479 -0.419 RESID 85 (M): N 114.638 114.638 118.564 -3.926 RESID 85 (M): HA 4.079 4.079 4.322 -0.243 RESID 85 (M): C 178.153 178.153 179.107 -0.954 RESID 85 (M): CA 58.444 58.444 57.525 0.919 RESID 85 (M): CB 32.523 32.523 31.365 1.158 RESID 85 (M): H 8.097 8.097 8.772 -0.675 RESID 86 (S): N 114.719 114.719 114.470 0.249 RESID 86 (S): HA 4.184 4.184 4.276 -0.092 RESID 86 (S): C 176.656 176.656 176.581 0.075 RESID 86 (S): CA 60.867 60.867 61.811 -0.944 RESID 86 (S): CB 63.250 63.250 62.539 0.710 RESID 86 (S): H 8.119 8.119 8.659 -0.540 RESID 87 (N): N 119.754 119.754 121.229 -1.475 RESID 87 (N): HA 4.578 4.578 4.488 0.090 RESID 87 (N): C 176.062 176.062 177.206 -1.144 RESID 87 (N): CA 56.176 56.176 56.267 -0.091 RESID 87 (N): CB 38.748 38.748 39.069 -0.321 RESID 87 (N): H 8.328 8.328 7.680 0.648 RESID 88 (E): N 117.928 117.928 119.777 -1.849 RESID 88 (E): HA 3.739 3.739 4.018 -0.279 RESID 88 (E): C 177.870 177.870 179.100 -1.230 RESID 88 (E): CA 58.932 58.932 59.136 -0.204 RESID 88 (E): CB 29.281 29.281 29.022 0.259 RESID 88 (E): H 7.747 7.747 8.574 -0.827 RESID 89 (F): N 116.133 116.133 117.116 -0.983 RESID 89 (F): HA 4.169 4.169 4.300 -0.131 RESID 89 (F): C 176.404 176.404 177.758 -1.354 RESID 89 (F): CA 59.056 59.056 59.926 -0.870 RESID 89 (F): CB 38.842 38.842 38.672 0.170 RESID 89 (F): H 7.465 7.465 7.936 -0.471 RESID 90 (F): N 119.130 119.130 120.906 -1.776 RESID 90 (F): HA 4.055 4.055 4.211 -0.156 RESID 90 (F): C 176.420 176.420 176.701 -0.281 RESID 90 (F): CA 59.770 59.770 60.850 -1.080 RESID 90 (F): CB 39.313 39.313 39.392 -0.079 RESID 90 (F): H 7.537 7.537 7.462 0.075 RESID 91 (E): N 118.971 118.971 117.497 1.474 RESID 91 (E): HA 3.740 3.740 4.195 -0.455 RESID 91 (E): C 176.491 176.491 177.665 -1.174 RESID 91 (E): CA 57.231 57.231 57.398 -0.167 RESID 91 (E): CB 30.048 30.048 30.352 -0.304 RESID 91 (E): H 7.938 7.938 8.047 -0.109 RESID 92 (G): N 105.912 105.912 105.592 0.320 RESID 92 (G): C 173.288 173.288 173.518 -0.230 RESID 92 (G): CA 45.064 45.064 45.044 0.020 RESID 92 (G): H 7.201 7.201 7.975 -0.774 RESID 93 (F): N 118.877 118.877 118.970 -0.093 RESID 93 (F): C 174.128 174.128 173.418 0.710 RESID 93 (F): CA 56.209 56.209 54.703 1.506 RESID 93 (F): CB 38.770 38.770 41.763 -2.993 RESID 93 (F): H 7.844 7.844 7.554 0.290 RESID 94 (P): HA 4.206 4.206 4.711 -0.505 RESID 94 (P): C 176.669 176.669 175.814 0.855 RESID 94 (P): CA 63.701 63.701 63.105 0.596 RESID 94 (P): CB 31.836 31.836 30.456 1.380 RESID 95 (D): N 118.031 118.031 121.693 -3.662 RESID 95 (D): HA 4.407 4.407 4.666 -0.259 RESID 95 (D): C 176.139 176.139 177.524 -1.385 RESID 95 (D): CA 54.481 54.481 53.980 0.501 RESID 95 (D): CB 41.021 41.021 42.086 -1.065 RESID 95 (D): H 8.144 8.144 8.181 -0.037 RESID 96 (K): N 119.472 119.472 119.312 0.160 RESID 96 (K): HA 4.137 4.137 4.173 -0.036 RESID 96 (K): C 176.212 176.212 176.447 -0.235 RESID 96 (K): CA 56.179 56.179 57.803 -1.624 RESID 96 (K): CB 32.783 32.783 32.099 0.684 RESID 96 (K): H 7.980 7.980 8.449 -0.469 RESID 97 (Q): N 120.185 120.185 117.563 2.622 RESID 97 (Q): HA 4.421 4.421 4.818 -0.397 RESID 97 (Q): C 173.700 173.700 173.669 0.031 RESID 97 (Q): CA 53.803 53.803 51.950 1.853 RESID 97 (Q): CB 28.732 28.732 29.910 -1.178 RESID 97 (Q): H 8.007 8.007 7.756 0.251 RESID 98 (P): HA 4.243 4.243 4.646 -0.403 RESID 98 (P): C 176.605 176.605 175.813 0.792 RESID 98 (P): CA 63.014 63.014 62.347 0.667 RESID 98 (P): CB 31.937 31.937 30.860 1.077 RESID 99 (R): N 120.677 120.677 122.576 -1.899 RESID 99 (R): HA 4.145 4.145 4.386 -0.241 RESID 99 (R): C 176.053 176.053 176.887 -0.834 RESID 99 (R): CA 55.972 55.972 53.863 2.109 RESID 99 (R): CB 30.894 30.894 27.713 3.181 RESID 99 (R): H 8.254 8.254 7.829 0.425 RESID 100 (K): N 122.775 122.775 121.575 1.200 RESID 100 (K): HA 4.144 4.144 3.854 0.290 RESID 100 (K): C 175.376 175.376 176.019 -0.643 RESID 100 (K): CA 56.396 56.396 58.420 -2.024 RESID 100 (K): CB 33.289 33.289 32.114 1.175 RESID 100 (K): H 8.230 8.230 8.684 -0.454 N HA C CA CB H RESID 3 (S): 1.148 ----- -1.358 -1.583 1.372 2.068 RESID 4 (P): ----- ----- 1.784 0.093 0.336 ----- RESID 5 (L): -0.455 0.077 -0.595 -0.707 0.857 0.894 RESID 6 (E): 1.162 -0.263 1.184 0.992 0.594 0.215 RESID 7 (K): -0.602 -0.161 0.036 1.249 0.345 0.532 RESID 8 (A): 0.271 -0.211 0.120 0.770 0.236 0.084 RESID 9 (L): -0.300 0.097 0.245 0.720 0.501 0.235 RESID 10 (D): -1.436 0.006 1.134 0.491 0.103 -0.020 RESID 11 (V): 1.445 -0.011 2.445 0.347 0.016 0.683 RESID 12 (M): 3.443 -0.170 1.588 2.157 0.444 0.778 RESID 13 (V): -1.706 0.855 -0.223 0.659 2.017 0.719 RESID 14 (S): -0.774 0.075 1.808 1.092 -0.488 1.459 RESID 15 (T): -1.352 0.279 -1.803 0.982 -0.254 0.620 RESID 16 (F): -0.014 -0.698 -1.864 2.997 2.030 -0.361 RESID 17 (H): -3.193 0.231 -0.486 0.225 0.882 -1.078 RESID 18 (K): 0.480 -0.159 -0.168 -0.326 -0.035 0.297 RESID 19 (Y): -2.325 -0.282 -1.494 -0.266 1.314 -0.844 RESID 20 (S): -3.208 -0.881 1.062 0.327 -2.278 0.003 RESID 21 (G): 2.674 ----- -0.668 0.649 ----- -0.287 RESID 22 (K): 2.486 -0.588 0.965 3.371 -0.868 -0.732 RESID 23 (E): -1.294 0.050 1.186 -1.468 1.779 1.842 RESID 24 (G): -0.400 ----- 0.035 1.104 ----- 0.446 RESID 25 (D): 3.590 -0.367 3.533 2.484 -2.212 0.603 RESID 26 (K): 9.942 -0.012 0.650 -0.295 -1.083 0.815 RESID 27 (F): 9.288 -0.300 -0.487 0.481 0.108 2.283 RESID 28 (K): -5.624 0.260 -0.634 0.243 1.880 -0.365 RESID 29 (L): -0.312 0.376 -0.014 -0.871 1.380 0.639 RESID 30 (N): 1.283 -0.462 -1.487 -0.923 -2.248 1.295 RESID 31 (K): -5.018 0.040 -0.646 0.303 0.096 -0.678 RESID 32 (S): -1.359 -0.043 0.848 -0.421 -0.071 -0.480 RESID 33 (E): 0.855 -0.200 -0.332 0.227 1.735 0.953 RESID 34 (L): -5.171 -0.027 -0.389 -0.977 -0.136 0.086 RESID 35 (K): -0.918 0.180 0.471 0.135 0.268 -0.395 RESID 36 (E): 1.007 -0.212 -2.610 1.097 -0.125 0.117 RESID 37 (L): -1.219 -0.696 1.021 1.673 -0.042 -0.064 RESID 38 (L): -3.405 -0.580 -1.887 0.390 1.526 -0.310 RESID 39 (T): -2.342 -0.359 -0.964 -0.359 1.135 -0.645 RESID 40 (R): -4.142 -0.154 0.090 -0.006 0.468 0.182 RESID 41 (E): -5.101 0.391 0.656 -1.832 -0.600 0.018 RESID 42 (L): -1.994 0.053 -0.007 0.386 1.952 -0.336 RESID 43 (P): ----- -0.168 1.566 -0.131 -1.133 ----- RESID 44 (S): 1.494 -0.140 -0.616 -0.043 -0.411 0.409 RESID 45 (F): -0.605 -0.140 -0.515 -0.630 0.554 -0.349 RESID 46 (L): 1.924 -0.478 0.120 1.396 0.568 0.113 RESID 47 (G): -3.709 ----- -1.099 -0.851 ----- 0.073 RESID 48 (K): 1.892 -0.075 0.153 -0.428 -0.569 0.991 RESID 49 (R): -0.488 -0.090 1.244 -0.146 -1.228 0.612 RESID 50 (T): -3.129 -0.221 0.540 0.718 -1.194 0.100 RESID 51 (D): -2.317 -0.059 -0.391 -0.662 -0.717 0.263 RESID 52 (E): -2.190 -0.134 0.711 -0.463 -0.340 -0.463 RESID 53 (A): -0.199 -0.134 1.242 0.283 -0.229 -0.310 RESID 54 (A): -0.945 -0.070 1.199 0.225 0.313 0.061 RESID 55 (F): 0.284 -0.237 -0.669 0.281 0.346 0.013 RESID 56 (Q): -2.039 -0.246 0.504 -0.357 -0.141 0.224 RESID 57 (K): -0.695 -0.213 -0.685 -0.034 0.102 -0.657 RESID 58 (L): -2.320 -0.030 0.128 0.197 -0.030 -0.722 RESID 59 (M): -3.074 -0.262 -0.624 -0.777 -0.959 -0.590 RESID 60 (S): -2.953 -0.075 -1.133 0.324 0.204 -0.345 RESID 61 (N): -2.264 -0.208 -0.658 -0.501 0.297 -0.322 RESID 62 (L): 0.690 -0.196 0.610 0.685 1.239 -0.319 RESID 63 (D): -2.830 0.139 0.717 -1.647 -0.341 -0.622 RESID 64 (S): 0.278 -0.229 0.177 0.786 -0.212 -0.521 RESID 65 (N): -3.348 0.071 -0.304 -1.946 -1.511 -0.037 RESID 66 (R): -2.758 -0.512 -0.078 -0.007 -0.379 0.028 RESID 67 (D): -1.275 -0.121 1.085 -0.178 -0.861 0.012 RESID 68 (N): -0.189 -0.437 -0.340 0.942 0.331 1.188 RESID 69 (E): -1.027 -0.103 0.163 -0.108 2.628 -0.041 RESID 70 (V): -0.697 1.056 0.065 -1.014 1.514 1.025 RESID 71 (D): 0.606 0.057 -2.463 -0.694 -0.371 0.613 RESID 72 (F): -0.161 ----- -0.680 -0.021 0.578 0.543 RESID 73 (Q): 0.874 -0.207 0.657 0.195 -0.524 -0.381 RESID 74 (E): 1.339 -0.191 1.416 -0.498 1.633 -0.011 RESID 75 (Y): 1.382 -0.165 -1.876 -1.081 0.406 0.204 RESID 76 (S): 1.176 -1.027 0.551 -0.017 -0.196 0.234 RESID 77 (V): 1.239 -0.183 1.565 -0.043 0.939 -0.641 RESID 78 (F): -1.013 0.197 -0.373 -1.180 0.200 -0.104 RESID 79 (L): -0.384 -0.073 0.096 0.030 -0.637 -0.003 RESID 80 (S): -2.528 0.032 -0.645 0.332 0.001 -0.827 RESID 81 (S): -0.647 -0.024 -0.084 0.183 0.072 -0.657 RESID 82 (I): -0.955 0.031 0.671 -1.069 -0.235 -0.677 RESID 83 (A): 0.225 -0.254 -0.989 0.777 -1.094 0.332 RESID 84 (M): -3.497 0.643 -3.852 -0.808 4.479 -0.419 RESID 85 (M): -3.926 -0.243 -0.954 0.919 1.158 -0.675 RESID 86 (S): 0.249 -0.092 0.075 -0.944 0.710 -0.540 RESID 87 (N): -1.475 0.090 -1.144 -0.091 -0.321 0.648 RESID 88 (E): -1.849 -0.279 -1.230 -0.204 0.259 -0.827 RESID 89 (F): -0.983 -0.131 -1.354 -0.870 0.170 -0.471 RESID 90 (F): -1.776 -0.156 -0.281 -1.080 -0.079 0.075 RESID 91 (E): 1.474 -0.455 -1.174 -0.167 -0.304 -0.109 RESID 92 (G): 0.320 ----- -0.230 0.020 ----- -0.774 RESID 93 (F): -0.093 ----- 0.710 1.506 -2.993 0.290 RESID 94 (P): ----- -0.505 0.855 0.596 1.380 ----- RESID 95 (D): -3.662 -0.259 -1.385 0.501 -1.065 -0.037 RESID 96 (K): 0.160 -0.036 -0.235 -1.624 0.684 -0.469 RESID 97 (Q): 2.622 -0.397 0.031 1.853 -1.178 0.251 RESID 98 (P): ----- -0.403 0.792 0.667 1.077 ----- RESID 99 (R): -1.899 -0.241 -0.834 2.109 3.181 0.425 RESID 100 (K): 1.200 0.290 -0.643 -2.024 1.175 -0.454 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 94 Average Difference: 0.628 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 99 Average Difference: 0.122 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 99 Average Difference: 0.107 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 99 Average Difference: -0.092 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 95 Average Difference: -0.236 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 94 Average Difference: -0.070 +/- 0.654 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.575 -0.366 RESID 2 (A): C 173.983 173.983 177.515 -3.532 RESID 2 (A): CA 51.602 51.602 51.369 0.233 RESID 2 (A): CB 19.876 19.876 17.650 2.226 RESID 3 (S): N 121.630 121.630 119.896 1.734 RESID 3 (S): C 172.689 172.689 173.843 -1.154 RESID 3 (S): CA 56.943 56.943 58.982 -2.039 RESID 3 (S): CB 63.102 63.102 61.301 1.801 RESID 3 (S): H 9.907 9.907 7.939 1.968 RESID 4 (P): C 179.695 179.695 177.978 1.717 RESID 4 (P): CA 65.734 65.734 65.567 0.167 RESID 4 (P): CB 31.780 31.780 31.466 0.314 RESID 5 (L): N 118.522 118.522 118.463 0.059 RESID 5 (L): HA 4.031 4.031 3.979 0.052 RESID 5 (L): C 177.968 177.968 178.389 -0.421 RESID 5 (L): CA 57.648 57.648 58.147 -0.499 RESID 5 (L): CB 42.635 42.635 41.805 0.830 RESID 5 (L): H 8.277 8.277 7.579 0.698 RESID 6 (E): N 118.997 118.997 117.579 1.418 RESID 6 (E): HA 3.696 3.696 3.963 -0.267 RESID 6 (E): C 180.177 180.177 179.025 1.152 RESID 6 (E): CA 60.339 60.339 59.073 1.266 RESID 6 (E): CB 29.834 29.834 29.067 0.767 RESID 6 (E): H 8.130 8.130 7.894 0.236 RESID 7 (K): N 117.838 117.838 118.252 -0.414 RESID 7 (K): HA 3.996 3.996 4.196 -0.200 RESID 7 (K): C 178.764 178.764 178.742 0.022 RESID 7 (K): CA 59.356 59.356 57.946 1.410 RESID 7 (K): CB 32.159 32.159 31.842 0.317 RESID 7 (K): H 8.341 8.341 7.792 0.549 RESID 8 (A): N 122.327 122.327 122.219 0.108 RESID 8 (A): HA 3.979 3.979 4.205 -0.226 RESID 8 (A): C 179.482 179.482 179.430 0.052 RESID 8 (A): CA 55.168 55.168 54.480 0.688 RESID 8 (A): CB 18.294 18.294 18.061 0.233 RESID 8 (A): H 8.082 8.082 7.984 0.098 RESID 9 (L): N 118.212 118.212 118.481 -0.269 RESID 9 (L): HA 3.947 3.947 3.890 0.057 RESID 9 (L): C 178.844 178.844 178.462 0.382 RESID 9 (L): CA 58.209 58.209 57.525 0.684 RESID 9 (L): CB 41.616 41.616 40.989 0.627 RESID 9 (L): H 8.042 8.042 7.792 0.250 RESID 10 (D): N 117.997 117.997 119.682 -1.685 RESID 10 (D): HA 4.387 4.387 4.418 -0.031 RESID 10 (D): C 179.582 179.582 178.661 0.921 RESID 10 (D): CA 57.770 57.770 57.652 0.118 RESID 10 (D): CB 40.994 40.994 41.181 -0.187 RESID 10 (D): H 7.587 7.587 7.632 -0.045 RESID 11 (V): N 120.702 120.702 119.549 1.153 RESID 11 (V): HA 3.737 3.737 3.874 -0.138 RESID 11 (V): C 180.061 180.061 177.999 2.062 RESID 11 (V): CA 66.144 66.144 65.507 0.637 RESID 11 (V): CB 31.626 31.626 31.618 0.008 RESID 11 (V): H 8.099 8.099 7.605 0.494 RESID 12 (M): N 123.185 123.185 120.019 3.166 RESID 12 (M): HA 3.921 3.921 4.383 -0.462 RESID 12 (M): C 178.871 178.871 178.079 0.792 RESID 12 (M): CA 60.784 60.784 59.059 1.725 RESID 12 (M): CB 32.579 32.579 32.215 0.364 RESID 12 (M): H 8.454 8.454 7.778 0.676 RESID 13 (V): N 118.900 118.900 121.238 -2.338 RESID 13 (V): HA 3.925 3.925 3.843 0.082 RESID 13 (V): C 177.712 177.712 178.379 -0.667 RESID 13 (V): CA 66.680 66.680 66.622 0.058 RESID 13 (V): CB 33.247 33.247 31.377 1.870 RESID 13 (V): H 8.117 8.117 7.738 0.379 RESID 14 (S): N 114.675 114.675 115.740 -1.065 RESID 14 (S): HA 3.966 3.966 4.064 -0.098 RESID 14 (S): C 178.306 178.306 176.803 1.503 RESID 14 (S): CA 61.937 61.937 61.685 0.252 RESID 14 (S): CB 62.474 62.474 62.841 -0.367 RESID 14 (S): H 8.935 8.935 7.727 1.208 RESID 15 (T): N 117.582 117.582 119.797 -2.215 RESID 15 (T): HA 4.190 4.190 3.925 0.265 RESID 15 (T): C 174.459 174.459 175.999 -1.540 RESID 15 (T): CA 67.683 67.683 67.014 0.669 RESID 15 (T): CB 68.187 68.187 68.887 -0.700 RESID 15 (T): H 8.543 8.543 8.422 0.121 RESID 16 (F): N 118.606 118.606 121.595 -2.989 RESID 16 (F): HA 3.369 3.369 3.691 -0.322 RESID 16 (F): C 176.480 176.480 176.677 -0.197 RESID 16 (F): CA 62.481 62.481 61.478 1.003 RESID 16 (F): CB 39.236 39.236 38.850 0.386 RESID 16 (F): H 6.809 6.809 7.901 -1.092 RESID 17 (H): N 114.536 114.536 117.653 -3.117 RESID 17 (H): HA 4.726 4.726 4.362 0.364 RESID 17 (H): C 177.124 177.124 177.718 -0.594 RESID 17 (H): CA 57.727 57.727 58.147 -0.420 RESID 17 (H): CB 30.148 30.148 29.593 0.555 RESID 17 (H): H 6.955 6.955 8.117 -1.162 RESID 18 (K): N 120.739 120.739 120.360 0.379 RESID 18 (K): HA 3.718 3.718 4.063 -0.345 RESID 18 (K): C 177.006 177.006 177.762 -0.756 RESID 18 (K): CA 58.868 58.868 58.825 0.043 RESID 18 (K): CB 32.114 32.114 32.120 -0.006 RESID 18 (K): H 7.820 7.820 7.550 0.270 RESID 19 (Y): N 112.545 112.545 115.950 -3.405 RESID 19 (Y): HA 4.139 4.139 4.330 -0.191 RESID 19 (Y): C 176.218 176.218 177.417 -1.199 RESID 19 (Y): CA 59.898 59.898 60.120 -0.222 RESID 19 (Y): CB 40.457 40.457 39.356 1.101 RESID 19 (Y): H 6.730 6.730 7.671 -0.941 RESID 20 (S): N 113.404 113.404 114.188 -0.784 RESID 20 (S): HA 3.385 3.385 4.629 -1.244 RESID 20 (S): C 176.961 176.961 176.303 0.658 RESID 20 (S): CA 61.866 61.866 59.583 2.283 RESID 20 (S): CB 60.904 60.904 63.005 -2.101 RESID 20 (S): H 8.493 8.493 8.188 0.305 RESID 21 (G): N 109.001 109.001 108.615 0.386 RESID 21 (G): C 173.502 173.502 174.642 -1.140 RESID 21 (G): CA 45.539 45.539 44.952 0.587 RESID 21 (G): H 7.512 7.512 7.667 -0.155 RESID 22 (K): N 120.754 120.754 118.749 2.005 RESID 22 (K): HA 3.795 3.795 4.432 -0.637 RESID 22 (K): C 177.354 177.354 176.563 0.791 RESID 22 (K): CA 60.007 60.007 57.135 2.872 RESID 22 (K): CB 32.983 32.983 33.923 -0.940 RESID 22 (K): H 6.958 6.958 7.829 -0.871 RESID 23 (E): N 115.305 115.305 118.662 -3.357 RESID 23 (E): HA 4.458 4.458 4.411 0.047 RESID 23 (E): C 176.733 176.733 175.865 0.868 RESID 23 (E): CA 54.435 54.435 55.142 -0.706 RESID 23 (E): CB 34.354 34.354 32.098 2.256 RESID 23 (E): H 9.425 9.425 8.671 0.754 RESID 24 (G): N 112.542 112.542 112.328 0.214 RESID 24 (G): C 173.486 173.486 174.375 -0.889 RESID 24 (G): CA 46.342 46.342 46.461 -0.119 RESID 24 (G): H 8.879 8.879 8.508 0.371 RESID 25 (D): N 125.117 125.117 122.441 2.676 RESID 25 (D): HA 4.283 4.283 4.882 -0.599 RESID 25 (D): C 179.177 179.177 176.045 3.132 RESID 25 (D): CA 55.114 55.114 53.398 1.716 RESID 25 (D): CB 41.736 41.736 42.075 -0.339 RESID 25 (D): H 8.423 8.423 8.170 0.253 RESID 26 (K): N 131.175 131.175 117.429 13.746 RESID 26 (K): HA 4.196 4.196 4.787 -0.591 RESID 26 (K): C 176.638 176.638 176.150 0.488 RESID 26 (K): CA 57.968 57.968 57.722 0.246 RESID 26 (K): CB 31.223 31.223 33.595 -2.372 RESID 26 (K): H 9.247 9.247 8.770 0.477 RESID 27 (F): N 118.593 118.593 117.767 0.826 RESID 27 (F): HA 4.699 4.699 5.147 -0.448 RESID 27 (F): C 173.452 173.452 174.512 -1.060 RESID 27 (F): CA 56.032 56.032 57.006 -0.974 RESID 27 (F): CB 39.091 39.091 40.267 -1.176 RESID 27 (F): H 9.335 9.335 8.524 0.811 RESID 28 (K): N 113.854 113.854 119.698 -5.844 RESID 28 (K): HA 5.004 5.004 5.419 -0.415 RESID 28 (K): C 174.468 174.468 175.241 -0.773 RESID 28 (K): CA 55.287 55.287 55.346 -0.060 RESID 28 (K): CB 39.018 39.018 37.269 1.749 RESID 28 (K): H 6.985 6.985 7.798 -0.813 RESID 29 (L): N 124.858 124.858 125.924 -1.066 RESID 29 (L): HA 5.013 5.013 4.850 0.163 RESID 29 (L): C 175.791 175.791 176.672 -0.881 RESID 29 (L): CA 52.599 52.599 53.510 -0.911 RESID 29 (L): CB 43.557 43.557 41.466 2.091 RESID 29 (L): H 9.454 9.454 9.129 0.325 RESID 30 (N): N 122.896 122.896 122.650 0.246 RESID 30 (N): HA 4.578 4.578 5.133 -0.555 RESID 30 (N): C 174.969 174.969 176.754 -1.785 RESID 30 (N): CA 51.098 51.098 52.053 -0.955 RESID 30 (N): CB 37.358 37.358 39.522 -2.164 RESID 30 (N): H 9.560 9.560 8.209 1.351 RESID 31 (K): N 115.136 115.136 119.500 -4.364 RESID 31 (K): HA 3.870 3.870 3.754 0.116 RESID 31 (K): C 177.992 177.992 178.288 -0.296 RESID 31 (K): CA 61.035 61.035 60.668 0.367 RESID 31 (K): CB 32.205 32.205 31.658 0.547 RESID 31 (K): H 8.204 8.204 8.747 -0.543 RESID 32 (S): N 113.755 113.755 114.303 -0.548 RESID 32 (S): HA 3.939 3.939 4.026 -0.087 RESID 32 (S): C 177.484 177.484 176.263 1.221 RESID 32 (S): CA 61.374 61.374 61.726 -0.352 RESID 32 (S): CB 62.733 62.733 62.674 0.059 RESID 32 (S): H 7.575 7.575 8.111 -0.536 RESID 33 (E): N 122.657 122.657 122.248 0.409 RESID 33 (E): HA 3.913 3.913 4.128 -0.215 RESID 33 (E): C 178.560 178.560 179.182 -0.622 RESID 33 (E): CA 58.842 58.842 58.935 -0.093 RESID 33 (E): CB 31.199 31.199 29.430 1.769 RESID 33 (E): H 8.608 8.608 7.729 0.879 RESID 34 (L): N 117.375 117.375 121.455 -4.080 RESID 34 (L): HA 3.805 3.805 3.823 -0.018 RESID 34 (L): C 177.693 177.693 178.187 -0.494 RESID 34 (L): CA 57.776 57.776 58.189 -0.413 RESID 34 (L): CB 41.697 41.697 41.730 -0.033 RESID 34 (L): H 8.859 8.859 8.614 0.244 RESID 35 (K): N 117.418 117.418 119.111 -1.693 RESID 35 (K): HA 3.526 3.526 3.728 -0.202 RESID 35 (K): C 179.129 179.129 178.892 0.237 RESID 35 (K): CA 60.166 60.166 60.511 -0.346 RESID 35 (K): CB 31.759 31.759 32.050 -0.291 RESID 35 (K): H 7.901 7.901 8.304 -0.403 RESID 36 (E): N 120.491 120.491 119.588 0.903 RESID 36 (E): HA 3.719 3.719 4.041 -0.322 RESID 36 (E): C 176.354 176.354 179.272 -2.918 RESID 36 (E): CA 59.969 59.969 59.239 0.730 RESID 36 (E): CB 29.393 29.393 29.741 -0.348 RESID 36 (E): H 7.619 7.619 8.180 -0.561 RESID 37 (L): N 120.058 120.058 121.084 -1.026 RESID 37 (L): HA 2.425 2.425 2.967 -0.542 RESID 37 (L): C 179.412 179.412 178.514 0.898 RESID 37 (L): CA 59.437 59.437 57.693 1.744 RESID 37 (L): CB 41.804 41.804 41.611 0.193 RESID 37 (L): H 7.762 7.762 8.208 -0.446 RESID 38 (L): N 116.987 116.987 119.224 -2.237 RESID 38 (L): HA 3.665 3.665 4.041 -0.376 RESID 38 (L): C 178.279 178.279 179.588 -1.309 RESID 38 (L): CA 58.678 58.678 58.352 0.326 RESID 38 (L): CB 42.314 42.314 40.858 1.456 RESID 38 (L): H 8.532 8.532 8.489 0.043 RESID 39 (T): N 108.650 108.650 110.911 -2.261 RESID 39 (T): HA 3.693 3.693 3.936 -0.243 RESID 39 (T): C 176.231 176.231 176.847 -0.616 RESID 39 (T): CA 65.997 65.997 65.828 0.169 RESID 39 (T): CB 69.618 69.618 68.776 0.842 RESID 39 (T): H 7.883 7.883 8.578 -0.695 RESID 40 (R): N 115.482 115.482 119.711 -4.229 RESID 40 (R): HA 4.152 4.152 4.240 -0.088 RESID 40 (R): C 178.520 178.520 178.464 0.056 RESID 40 (R): CA 58.035 58.035 58.371 -0.336 RESID 40 (R): CB 31.245 31.245 30.683 0.562 RESID 40 (R): H 8.015 8.015 8.093 -0.078 RESID 41 (E): N 112.106 112.106 116.611 -4.505 RESID 41 (E): HA 4.834 4.834 4.364 0.470 RESID 41 (E): C 177.856 177.856 177.015 0.841 RESID 41 (E): CA 55.198 55.198 56.861 -1.663 RESID 41 (E): CB 30.321 30.321 30.687 -0.366 RESID 41 (E): H 8.463 8.463 8.417 0.046 RESID 42 (L): N 119.287 119.287 121.191 -1.904 RESID 42 (L): HA 5.052 5.052 4.940 0.112 RESID 42 (L): C 174.457 174.457 174.580 -0.123 RESID 42 (L): CA 52.838 52.838 52.354 0.484 RESID 42 (L): CB 44.083 44.083 42.106 1.977 RESID 42 (L): H 7.688 7.688 7.677 0.011 RESID 43 (P): HA 4.204 4.204 4.317 -0.113 RESID 43 (P): C 179.969 179.969 178.774 1.195 RESID 43 (P): CA 65.689 65.689 66.042 -0.353 RESID 43 (P): CB 30.827 30.827 31.943 -1.116 RESID 44 (S): N 114.352 114.352 113.644 0.708 RESID 44 (S): HA 4.093 4.093 4.212 -0.119 RESID 44 (S): C 175.709 175.709 176.401 -0.692 RESID 44 (S): CA 60.793 60.793 61.108 -0.315 RESID 44 (S): CB 62.400 62.400 62.769 -0.369 RESID 44 (S): H 8.674 8.674 8.436 0.238 RESID 45 (F): N 121.558 121.558 121.295 0.263 RESID 45 (F): HA 4.152 4.152 4.377 -0.225 RESID 45 (F): C 176.441 176.441 176.631 -0.190 RESID 45 (F): CA 60.334 60.334 60.901 -0.567 RESID 45 (F): CB 39.789 39.789 39.204 0.585 RESID 45 (F): H 7.952 7.952 8.178 -0.226 RESID 46 (L): N 117.590 117.590 117.013 0.577 RESID 46 (L): HA 3.836 3.836 4.428 -0.592 RESID 46 (L): C 178.236 178.236 179.308 -1.072 RESID 46 (L): CA 56.144 56.144 56.050 0.094 RESID 46 (L): CB 42.516 42.516 42.614 -0.098 RESID 46 (L): H 7.906 7.906 8.377 -0.471 RESID 47 (G): N 104.817 104.817 107.674 -2.857 RESID 47 (G): C 174.665 174.665 175.715 -1.050 RESID 47 (G): CA 45.985 45.985 46.699 -0.714 RESID 47 (G): H 7.646 7.646 7.826 -0.180 RESID 48 (K): N 120.422 120.422 119.751 0.671 RESID 48 (K): HA 4.152 4.152 4.081 0.071 RESID 48 (K): C 177.029 177.029 176.725 0.304 RESID 48 (K): CA 56.480 56.480 57.439 -0.959 RESID 48 (K): CB 32.252 32.252 32.977 -0.725 RESID 48 (K): H 8.400 8.400 7.260 1.140 RESID 49 (R): N 119.815 119.815 119.173 0.642 RESID 49 (R): HA 4.303 4.303 4.565 -0.262 RESID 49 (R): C 175.183 175.183 174.918 0.265 RESID 49 (R): CA 55.699 55.699 55.864 -0.165 RESID 49 (R): CB 29.507 29.507 30.976 -1.469 RESID 49 (R): H 7.801 7.801 7.769 0.032 RESID 50 (T): N 110.525 110.525 115.971 -5.446 RESID 50 (T): HA 4.091 4.091 4.469 -0.378 RESID 50 (T): C 174.108 174.108 174.172 -0.064 RESID 50 (T): CA 61.579 61.579 61.431 0.148 RESID 50 (T): CB 69.136 69.136 68.380 0.756 RESID 50 (T): H 7.808 7.808 8.477 -0.669 RESID 51 (D): N 121.073 121.073 123.297 -2.224 RESID 51 (D): HA 4.560 4.560 4.795 -0.235 RESID 51 (D): C 175.715 175.715 176.846 -1.131 RESID 51 (D): CA 53.054 53.054 53.531 -0.477 RESID 51 (D): CB 41.811 41.811 42.792 -0.981 RESID 51 (D): H 7.924 7.924 7.541 0.383 RESID 52 (E): N 120.418 120.418 120.781 -0.363 RESID 52 (E): HA 4.042 4.042 4.300 -0.258 RESID 52 (E): C 178.726 178.726 178.290 0.436 RESID 52 (E): CA 59.560 59.560 59.636 -0.076 RESID 52 (E): CB 29.384 29.384 29.614 -0.230 RESID 52 (E): H 8.515 8.515 8.905 -0.390 RESID 53 (A): N 120.807 120.807 122.452 -1.645 RESID 53 (A): HA 4.036 4.036 3.929 0.107 RESID 53 (A): C 180.416 180.416 179.297 1.119 RESID 53 (A): CA 55.141 55.141 54.586 0.555 RESID 53 (A): CB 17.944 17.944 17.905 0.039 RESID 53 (A): H 8.242 8.242 8.253 -0.011 RESID 54 (A): N 121.069 121.069 122.842 -1.773 RESID 54 (A): HA 3.927 3.927 4.111 -0.184 RESID 54 (A): C 180.846 180.846 179.350 1.496 RESID 54 (A): CA 54.977 54.977 54.840 0.137 RESID 54 (A): CB 18.337 18.337 18.127 0.210 RESID 54 (A): H 7.874 7.874 7.975 -0.101 RESID 55 (F): N 118.066 118.066 118.039 0.027 RESID 55 (F): HA 3.967 3.967 4.132 -0.165 RESID 55 (F): C 177.160 177.160 177.731 -0.571 RESID 55 (F): CA 62.029 62.029 60.171 1.858 RESID 55 (F): CB 38.832 38.832 37.877 0.955 RESID 55 (F): H 8.013 8.013 7.941 0.072 RESID 56 (Q): N 118.474 118.474 120.369 -1.895 RESID 56 (Q): HA 3.740 3.740 3.770 -0.030 RESID 56 (Q): C 178.531 178.531 178.287 0.244 RESID 56 (Q): CA 58.832 58.832 58.771 0.061 RESID 56 (Q): CB 27.854 27.854 27.841 0.013 RESID 56 (Q): H 8.265 8.265 7.167 1.098 RESID 57 (K): N 119.207 119.207 120.445 -1.238 RESID 57 (K): HA 3.853 3.853 4.011 -0.158 RESID 57 (K): C 178.458 178.458 179.673 -1.215 RESID 57 (K): CA 59.077 59.077 58.976 0.101 RESID 57 (K): CB 32.134 32.134 31.937 0.197 RESID 57 (K): H 7.622 7.622 8.024 -0.402 RESID 58 (L): N 119.398 119.398 122.028 -2.630 RESID 58 (L): HA 3.905 3.905 4.008 -0.103 RESID 58 (L): C 178.444 178.444 178.261 0.183 RESID 58 (L): CA 58.121 58.121 57.961 0.160 RESID 58 (L): CB 41.654 41.654 41.722 -0.068 RESID 58 (L): H 7.504 7.504 8.448 -0.944 RESID 59 (M): N 116.434 116.434 120.191 -3.757 RESID 59 (M): HA 3.614 3.614 3.976 -0.362 RESID 59 (M): C 177.513 177.513 177.916 -0.403 RESID 59 (M): CA 58.765 58.765 59.113 -0.348 RESID 59 (M): CB 31.060 31.060 32.011 -0.951 RESID 59 (M): H 8.049 8.049 8.626 -0.577 RESID 60 (S): N 111.447 111.447 114.372 -2.925 RESID 60 (S): HA 4.066 4.066 4.201 -0.135 RESID 60 (S): C 175.986 175.986 176.474 -0.488 RESID 60 (S): CA 61.416 61.416 60.993 0.423 RESID 60 (S): CB 62.945 62.945 62.361 0.584 RESID 60 (S): H 7.839 7.839 8.344 -0.505 RESID 61 (N): N 117.559 117.559 119.911 -2.352 RESID 61 (N): HA 4.350 4.350 4.635 -0.285 RESID 61 (N): C 176.377 176.377 177.190 -0.813 RESID 61 (N): CA 55.003 55.003 55.323 -0.320 RESID 61 (N): CB 38.873 38.873 38.773 0.100 RESID 61 (N): H 7.615 7.615 7.734 -0.119 RESID 62 (L): N 117.926 117.926 117.968 -0.042 RESID 62 (L): HA 4.028 4.028 4.212 -0.184 RESID 62 (L): C 178.394 178.394 177.544 0.850 RESID 62 (L): CA 56.997 56.997 56.845 0.152 RESID 62 (L): CB 43.402 43.402 42.156 1.246 RESID 62 (L): H 7.719 7.719 8.183 -0.464 RESID 63 (D): N 115.899 115.899 118.755 -2.856 RESID 63 (D): HA 4.568 4.568 4.893 -0.325 RESID 63 (D): C 176.866 176.866 176.639 0.227 RESID 63 (D): CA 52.740 52.740 54.122 -1.382 RESID 63 (D): CB 39.486 39.486 40.296 -0.810 RESID 63 (D): H 7.707 7.707 8.196 -0.489 RESID 64 (S): N 121.158 121.158 123.732 -2.574 RESID 64 (S): HA 4.080 4.080 4.416 -0.336 RESID 64 (S): C 175.780 175.780 175.287 0.493 RESID 64 (S): CA 60.698 60.698 60.447 0.251 RESID 64 (S): CB 63.034 63.034 63.449 -0.415 RESID 64 (S): H 8.034 8.034 9.186 -1.152 RESID 65 (N): N 115.443 115.443 118.911 -3.468 RESID 65 (N): HA 4.664 4.664 4.685 -0.021 RESID 65 (N): C 174.775 174.775 174.884 -0.109 RESID 65 (N): CA 51.999 51.999 53.285 -1.286 RESID 65 (N): CB 37.171 37.171 39.221 -2.050 RESID 65 (N): H 8.055 8.055 8.129 -0.074 RESID 66 (R): N 114.242 114.242 117.687 -3.445 RESID 66 (R): HA 3.927 3.927 4.161 -0.234 RESID 66 (R): C 175.354 175.354 175.027 0.327 RESID 66 (R): CA 57.159 57.159 56.941 0.219 RESID 66 (R): CB 26.853 26.853 27.169 -0.316 RESID 66 (R): H 7.560 7.560 8.074 -0.514 RESID 67 (D): N 118.260 118.260 119.948 -1.688 RESID 67 (D): HA 4.602 4.602 4.790 -0.188 RESID 67 (D): C 177.143 177.143 175.962 1.181 RESID 67 (D): CA 53.019 53.019 53.084 -0.065 RESID 67 (D): CB 40.704 40.704 42.141 -1.437 RESID 67 (D): H 8.406 8.406 9.335 -0.929 RESID 68 (N): N 115.091 115.091 115.112 -0.021 RESID 68 (N): HA 3.979 3.979 4.395 -0.416 RESID 68 (N): C 173.046 173.046 173.379 -0.333 RESID 68 (N): CA 55.337 55.337 54.905 0.432 RESID 68 (N): CB 37.890 37.890 38.192 -0.302 RESID 68 (N): H 10.021 10.021 8.761 1.260 RESID 69 (E): N 115.671 115.671 117.123 -1.452 RESID 69 (E): HA 4.698 4.698 5.152 -0.454 RESID 69 (E): C 175.335 175.335 175.052 0.283 RESID 69 (E): CA 54.871 54.871 54.957 -0.086 RESID 69 (E): CB 35.633 35.633 33.075 2.558 RESID 69 (E): H 7.724 7.724 7.881 -0.157 RESID 70 (V): N 124.606 124.606 125.229 -0.623 RESID 70 (V): HA 5.135 5.135 4.347 0.788 RESID 70 (V): C 175.876 175.876 176.293 -0.417 RESID 70 (V): CA 61.142 61.142 62.282 -1.140 RESID 70 (V): CB 33.557 33.557 32.067 1.490 RESID 70 (V): H 9.814 9.814 8.760 1.054 RESID 71 (D): N 127.612 127.612 127.336 0.276 RESID 71 (D): HA 5.025 5.025 5.455 -0.430 RESID 71 (D): C 175.018 175.018 177.699 -2.681 RESID 71 (D): CA 52.561 52.561 52.772 -0.211 RESID 71 (D): CB 41.979 41.979 43.405 -1.426 RESID 71 (D): H 8.896 8.896 9.408 -0.512 RESID 72 (F): N 117.738 117.738 118.325 -0.587 RESID 72 (F): C 177.390 177.390 177.702 -0.312 RESID 72 (F): CA 63.026 63.026 62.418 0.608 RESID 72 (F): CB 39.228 39.228 38.498 0.730 RESID 72 (F): H 8.993 8.993 8.121 0.872 RESID 73 (Q): N 120.479 120.479 118.379 2.100 RESID 73 (Q): HA 3.804 3.804 4.076 -0.272 RESID 73 (Q): C 178.583 178.583 178.240 0.343 RESID 73 (Q): CA 60.060 60.060 59.178 0.882 RESID 73 (Q): CB 27.828 27.828 28.668 -0.840 RESID 73 (Q): H 8.246 8.246 9.170 -0.924 RESID 74 (E): N 120.179 120.179 119.913 0.266 RESID 74 (E): HA 3.844 3.844 4.069 -0.225 RESID 74 (E): C 180.584 180.584 179.313 1.271 RESID 74 (E): CA 59.013 59.013 59.355 -0.342 RESID 74 (E): CB 30.406 30.406 29.541 0.865 RESID 74 (E): H 8.782 8.782 9.333 -0.551 RESID 75 (Y): N 122.109 122.109 121.226 0.883 RESID 75 (Y): HA 4.012 4.012 4.439 -0.427 RESID 75 (Y): C 175.383 175.383 177.271 -1.888 RESID 75 (Y): CA 60.223 60.223 61.236 -1.013 RESID 75 (Y): CB 38.790 38.790 38.732 0.058 RESID 75 (Y): H 8.619 8.619 8.620 -0.001 RESID 76 (S): N 117.790 117.790 116.254 1.536 RESID 76 (S): HA 3.326 3.326 4.040 -0.714 RESID 76 (S): C 176.930 176.930 176.523 0.407 RESID 76 (S): CA 62.377 62.377 62.493 -0.116 RESID 76 (S): CB 62.573 62.573 62.719 -0.146 RESID 76 (S): H 8.654 8.654 8.121 0.533 RESID 77 (V): N 123.033 123.033 123.242 -0.209 RESID 77 (V): HA 3.579 3.579 3.872 -0.293 RESID 77 (V): C 178.969 178.969 177.740 1.229 RESID 77 (V): CA 66.096 66.096 65.933 0.163 RESID 77 (V): CB 31.977 31.977 31.732 0.245 RESID 77 (V): H 7.844 7.844 8.356 -0.512 RESID 78 (F): N 121.473 121.473 121.966 -0.493 RESID 78 (F): HA 4.348 4.348 4.095 0.253 RESID 78 (F): C 177.726 177.726 176.586 1.140 RESID 78 (F): CA 59.329 59.329 60.807 -1.478 RESID 78 (F): CB 38.544 38.544 38.691 -0.147 RESID 78 (F): H 7.439 7.439 7.695 -0.256 RESID 79 (L): N 118.574 118.574 117.308 1.266 RESID 79 (L): HA 3.230 3.230 3.149 0.081 RESID 79 (L): C 178.837 178.837 178.872 -0.035 RESID 79 (L): CA 57.730 57.730 57.669 0.061 RESID 79 (L): CB 40.452 40.452 40.979 -0.527 RESID 79 (L): H 8.298 8.298 8.024 0.274 RESID 80 (S): N 112.827 112.827 114.508 -1.681 RESID 80 (S): HA 3.978 3.978 4.025 -0.047 RESID 80 (S): C 175.796 175.796 176.678 -0.882 RESID 80 (S): CA 62.278 62.278 61.708 0.570 RESID 80 (S): CB 63.148 63.148 62.621 0.527 RESID 80 (S): H 7.728 7.728 7.940 -0.212 RESID 81 (S): N 117.584 117.584 119.170 -1.586 RESID 81 (S): HA 4.151 4.151 4.026 0.125 RESID 81 (S): C 176.761 176.761 176.635 0.126 RESID 81 (S): CA 61.673 61.673 61.772 -0.099 RESID 81 (S): CB 62.441 62.441 63.011 -0.570 RESID 81 (S): H 7.703 7.703 7.965 -0.262 RESID 82 (I): N 122.194 122.194 121.565 0.629 RESID 82 (I): HA 3.648 3.648 3.549 0.099 RESID 82 (I): C 178.743 178.743 178.033 0.710 RESID 82 (I): CA 64.149 64.149 65.201 -1.052 RESID 82 (I): CB 36.725 36.725 37.317 -0.592 RESID 82 (I): H 7.490 7.490 7.999 -0.509 RESID 83 (A): N 123.288 123.288 122.187 1.101 RESID 83 (A): HA 3.814 3.814 3.934 -0.120 RESID 83 (A): C 179.019 179.019 179.717 -0.698 RESID 83 (A): CA 55.527 55.527 55.036 0.491 RESID 83 (A): CB 17.649 17.649 18.167 -0.518 RESID 83 (A): H 8.190 8.190 7.586 0.604 RESID 84 (M): N 114.549 114.549 118.345 -3.796 RESID 84 (M): HA 4.660 4.660 4.004 0.656 RESID 84 (M): C 174.776 174.776 178.616 -3.840 RESID 84 (M): CA 58.603 58.603 59.490 -0.888 RESID 84 (M): CB 37.147 37.147 32.605 4.542 RESID 84 (M): H 8.060 8.060 8.441 -0.381 RESID 85 (M): N 114.638 114.638 118.510 -3.872 RESID 85 (M): HA 4.079 4.079 4.251 -0.172 RESID 85 (M): C 178.153 178.153 179.472 -1.319 RESID 85 (M): CA 58.444 58.444 57.065 1.379 RESID 85 (M): CB 32.523 32.523 31.053 1.470 RESID 85 (M): H 8.097 8.097 8.663 -0.566 RESID 86 (S): N 114.719 114.719 115.895 -1.176 RESID 86 (S): HA 4.184 4.184 4.180 0.004 RESID 86 (S): C 176.656 176.656 176.856 -0.200 RESID 86 (S): CA 60.867 60.867 62.344 -1.477 RESID 86 (S): CB 63.250 63.250 62.845 0.405 RESID 86 (S): H 8.119 8.119 8.725 -0.606 RESID 87 (N): N 119.754 119.754 119.385 0.369 RESID 87 (N): HA 4.578 4.578 4.762 -0.184 RESID 87 (N): C 176.062 176.062 177.470 -1.408 RESID 87 (N): CA 56.176 56.176 55.776 0.400 RESID 87 (N): CB 38.748 38.748 38.967 -0.219 RESID 87 (N): H 8.328 8.328 7.768 0.560 RESID 88 (E): N 117.928 117.928 120.949 -3.021 RESID 88 (E): HA 3.739 3.739 4.444 -0.705 RESID 88 (E): C 177.870 177.870 178.968 -1.098 RESID 88 (E): CA 58.932 58.932 59.118 -0.186 RESID 88 (E): CB 29.281 29.281 29.640 -0.359 RESID 88 (E): H 7.747 7.747 8.706 -0.959 RESID 89 (F): N 116.133 116.133 119.856 -3.723 RESID 89 (F): HA 4.169 4.169 4.292 -0.123 RESID 89 (F): C 176.404 176.404 176.390 0.014 RESID 89 (F): CA 59.056 59.056 59.596 -0.540 RESID 89 (F): CB 38.842 38.842 39.554 -0.712 RESID 89 (F): H 7.465 7.465 8.097 -0.632 RESID 90 (F): N 119.130 119.130 120.586 -1.456 RESID 90 (F): HA 4.055 4.055 4.152 -0.097 RESID 90 (F): C 176.420 176.420 176.391 0.029 RESID 90 (F): CA 59.770 59.770 60.572 -0.801 RESID 90 (F): CB 39.313 39.313 39.220 0.093 RESID 90 (F): H 7.537 7.537 7.807 -0.270 RESID 91 (E): N 118.971 118.971 117.787 1.184 RESID 91 (E): HA 3.740 3.740 4.024 -0.284 RESID 91 (E): C 176.491 176.491 177.270 -0.779 RESID 91 (E): CA 57.231 57.231 57.460 -0.229 RESID 91 (E): CB 30.048 30.048 30.095 -0.047 RESID 91 (E): H 7.938 7.938 8.205 -0.267 RESID 92 (G): N 105.912 105.912 105.778 0.134 RESID 92 (G): C 173.288 173.288 173.417 -0.129 RESID 92 (G): CA 45.064 45.064 44.933 0.131 RESID 92 (G): H 7.201 7.201 7.392 -0.191 RESID 93 (F): N 118.877 118.877 118.795 0.082 RESID 93 (F): C 174.128 174.128 173.324 0.804 RESID 93 (F): CA 56.209 56.209 54.645 1.563 RESID 93 (F): CB 38.770 38.770 41.468 -2.698 RESID 93 (F): H 7.844 7.844 7.440 0.404 RESID 94 (P): HA 4.206 4.206 4.858 -0.652 RESID 94 (P): C 176.669 176.669 176.271 0.398 RESID 94 (P): CA 63.701 63.701 63.154 0.547 RESID 94 (P): CB 31.836 31.836 30.904 0.933 RESID 95 (D): N 118.031 118.031 123.284 -5.253 RESID 95 (D): HA 4.407 4.407 4.718 -0.311 RESID 95 (D): C 176.139 176.139 177.223 -1.084 RESID 95 (D): CA 54.481 54.481 54.501 -0.020 RESID 95 (D): CB 41.021 41.021 42.768 -1.747 RESID 95 (D): H 8.144 8.144 9.438 -1.294 RESID 96 (K): N 119.472 119.472 118.768 0.704 RESID 96 (K): HA 4.137 4.137 4.347 -0.210 RESID 96 (K): C 176.212 176.212 176.369 -0.157 RESID 96 (K): CA 56.179 56.179 57.104 -0.925 RESID 96 (K): CB 32.783 32.783 32.520 0.264 RESID 96 (K): H 7.980 7.980 7.703 0.277 RESID 97 (Q): N 120.185 120.185 119.254 0.931 RESID 97 (Q): HA 4.421 4.421 4.744 -0.323 RESID 97 (Q): C 173.700 173.700 173.477 0.223 RESID 97 (Q): CA 53.803 53.803 52.373 1.430 RESID 97 (Q): CB 28.732 28.732 28.257 0.475 RESID 97 (Q): H 8.007 8.007 7.684 0.323 RESID 98 (P): HA 4.243 4.243 4.438 -0.195 RESID 98 (P): C 176.605 176.605 176.820 -0.215 RESID 98 (P): CA 63.014 63.014 63.304 -0.290 RESID 98 (P): CB 31.937 31.937 31.936 0.001 RESID 99 (R): N 120.677 120.677 124.560 -3.883 RESID 99 (R): HA 4.145 4.145 4.251 -0.106 RESID 99 (R): C 176.053 176.053 176.388 -0.335 RESID 99 (R): CA 55.972 55.972 57.438 -1.466 RESID 99 (R): CB 30.894 30.894 29.510 1.384 RESID 99 (R): H 8.254 8.254 8.762 -0.508 RESID 100 (K): N 122.775 122.775 118.658 4.117 RESID 100 (K): HA 4.144 4.144 4.357 -0.213 RESID 100 (K): C 175.376 175.376 175.920 -0.544 RESID 100 (K): CA 56.396 56.396 56.150 0.246 RESID 100 (K): CB 33.289 33.289 32.630 0.659 RESID 100 (K): H 8.230 8.230 7.808 0.422 N HA C CA CB H RESID 3 (S): 1.734 ----- -1.154 -2.039 1.801 1.968 RESID 4 (P): ----- ----- 1.717 0.167 0.314 ----- RESID 5 (L): 0.059 0.052 -0.421 -0.499 0.830 0.698 RESID 6 (E): 1.418 -0.267 1.152 1.266 0.767 0.236 RESID 7 (K): -0.414 -0.200 0.022 1.410 0.317 0.549 RESID 8 (A): 0.108 -0.226 0.052 0.688 0.233 0.098 RESID 9 (L): -0.269 0.057 0.382 0.684 0.627 0.250 RESID 10 (D): -1.685 -0.031 0.921 0.118 -0.187 -0.045 RESID 11 (V): 1.153 -0.138 2.062 0.637 0.008 0.494 RESID 12 (M): 3.166 -0.462 0.792 1.725 0.364 0.676 RESID 13 (V): -2.338 0.082 -0.667 0.058 1.870 0.379 RESID 14 (S): -1.065 -0.098 1.503 0.252 -0.367 1.208 RESID 15 (T): -2.215 0.265 -1.540 0.669 -0.700 0.121 RESID 16 (F): -2.989 -0.322 -0.197 1.003 0.386 -1.092 RESID 17 (H): -3.117 0.364 -0.594 -0.420 0.555 -1.162 RESID 18 (K): 0.379 -0.345 -0.756 0.043 -0.006 0.270 RESID 19 (Y): -3.405 -0.191 -1.199 -0.222 1.101 -0.941 RESID 20 (S): -0.784 -1.244 0.658 2.283 -2.101 0.305 RESID 21 (G): 0.386 ----- -1.140 0.587 ----- -0.155 RESID 22 (K): 2.005 -0.637 0.791 2.872 -0.940 -0.871 RESID 23 (E): -3.357 0.047 0.868 -0.706 2.256 0.754 RESID 24 (G): 0.214 ----- -0.889 -0.119 ----- 0.371 RESID 25 (D): 2.676 -0.599 3.132 1.716 -0.339 0.253 RESID 26 (K): 13.746 -0.591 0.488 0.246 -2.372 0.477 RESID 27 (F): 0.826 -0.448 -1.060 -0.974 -1.176 0.811 RESID 28 (K): -5.844 -0.415 -0.773 -0.060 1.749 -0.813 RESID 29 (L): -1.066 0.163 -0.881 -0.911 2.091 0.325 RESID 30 (N): 0.246 -0.555 -1.785 -0.955 -2.164 1.351 RESID 31 (K): -4.364 0.116 -0.296 0.367 0.547 -0.543 RESID 32 (S): -0.548 -0.087 1.221 -0.352 0.059 -0.536 RESID 33 (E): 0.409 -0.215 -0.622 -0.093 1.769 0.879 RESID 34 (L): -4.080 -0.018 -0.494 -0.413 -0.033 0.244 RESID 35 (K): -1.693 -0.202 0.237 -0.346 -0.291 -0.403 RESID 36 (E): 0.903 -0.322 -2.918 0.730 -0.348 -0.561 RESID 37 (L): -1.026 -0.542 0.898 1.744 0.193 -0.446 RESID 38 (L): -2.237 -0.376 -1.309 0.326 1.456 0.043 RESID 39 (T): -2.261 -0.243 -0.616 0.169 0.842 -0.695 RESID 40 (R): -4.229 -0.088 0.056 -0.336 0.562 -0.078 RESID 41 (E): -4.505 0.470 0.841 -1.663 -0.366 0.046 RESID 42 (L): -1.904 0.112 -0.123 0.484 1.977 0.011 RESID 43 (P): ----- -0.113 1.195 -0.353 -1.116 ----- RESID 44 (S): 0.708 -0.119 -0.692 -0.315 -0.369 0.238 RESID 45 (F): 0.263 -0.225 -0.190 -0.567 0.585 -0.226 RESID 46 (L): 0.577 -0.592 -1.072 0.094 -0.098 -0.471 RESID 47 (G): -2.857 ----- -1.050 -0.714 ----- -0.180 RESID 48 (K): 0.671 0.071 0.304 -0.959 -0.725 1.140 RESID 49 (R): 0.642 -0.262 0.265 -0.165 -1.469 0.032 RESID 50 (T): -5.446 -0.378 -0.064 0.148 0.756 -0.669 RESID 51 (D): -2.224 -0.235 -1.131 -0.477 -0.981 0.383 RESID 52 (E): -0.363 -0.258 0.436 -0.076 -0.230 -0.390 RESID 53 (A): -1.645 0.107 1.119 0.555 0.039 -0.011 RESID 54 (A): -1.773 -0.184 1.496 0.137 0.210 -0.101 RESID 55 (F): 0.027 -0.165 -0.571 1.858 0.955 0.072 RESID 56 (Q): -1.895 -0.030 0.244 0.061 0.013 1.098 RESID 57 (K): -1.238 -0.158 -1.215 0.101 0.197 -0.402 RESID 58 (L): -2.630 -0.103 0.183 0.160 -0.068 -0.944 RESID 59 (M): -3.757 -0.362 -0.403 -0.348 -0.951 -0.577 RESID 60 (S): -2.925 -0.135 -0.488 0.423 0.584 -0.505 RESID 61 (N): -2.352 -0.285 -0.813 -0.320 0.100 -0.119 RESID 62 (L): -0.042 -0.184 0.850 0.152 1.246 -0.464 RESID 63 (D): -2.856 -0.325 0.227 -1.382 -0.810 -0.489 RESID 64 (S): -2.574 -0.336 0.493 0.251 -0.415 -1.152 RESID 65 (N): -3.468 -0.021 -0.109 -1.286 -2.050 -0.074 RESID 66 (R): -3.445 -0.234 0.327 0.219 -0.316 -0.514 RESID 67 (D): -1.688 -0.188 1.181 -0.065 -1.437 -0.929 RESID 68 (N): -0.021 -0.416 -0.333 0.432 -0.302 1.260 RESID 69 (E): -1.452 -0.454 0.283 -0.086 2.558 -0.157 RESID 70 (V): -0.623 0.788 -0.417 -1.140 1.490 1.054 RESID 71 (D): 0.276 -0.430 -2.681 -0.211 -1.426 -0.512 RESID 72 (F): -0.587 ----- -0.312 0.608 0.730 0.872 RESID 73 (Q): 2.100 -0.272 0.343 0.882 -0.840 -0.924 RESID 74 (E): 0.266 -0.225 1.271 -0.342 0.865 -0.551 RESID 75 (Y): 0.883 -0.427 -1.888 -1.013 0.058 -0.001 RESID 76 (S): 1.536 -0.714 0.407 -0.116 -0.146 0.533 RESID 77 (V): -0.209 -0.293 1.229 0.163 0.245 -0.512 RESID 78 (F): -0.493 0.253 1.140 -1.478 -0.147 -0.256 RESID 79 (L): 1.266 0.081 -0.035 0.061 -0.527 0.274 RESID 80 (S): -1.681 -0.047 -0.882 0.570 0.527 -0.212 RESID 81 (S): -1.586 0.125 0.126 -0.099 -0.570 -0.262 RESID 82 (I): 0.629 0.099 0.710 -1.052 -0.592 -0.509 RESID 83 (A): 1.101 -0.120 -0.698 0.491 -0.518 0.604 RESID 84 (M): -3.796 0.656 -3.840 -0.888 4.542 -0.381 RESID 85 (M): -3.872 -0.172 -1.319 1.379 1.470 -0.566 RESID 86 (S): -1.176 0.004 -0.200 -1.477 0.405 -0.606 RESID 87 (N): 0.369 -0.184 -1.408 0.400 -0.219 0.560 RESID 88 (E): -3.021 -0.705 -1.098 -0.186 -0.359 -0.959 RESID 89 (F): -3.723 -0.123 0.014 -0.540 -0.712 -0.632 RESID 90 (F): -1.456 -0.097 0.029 -0.801 0.093 -0.270 RESID 91 (E): 1.184 -0.284 -0.779 -0.229 -0.047 -0.267 RESID 92 (G): 0.134 ----- -0.129 0.131 ----- -0.191 RESID 93 (F): 0.082 ----- 0.804 1.563 -2.698 0.404 RESID 94 (P): ----- -0.652 0.398 0.547 0.933 ----- RESID 95 (D): -5.253 -0.311 -1.084 -0.020 -1.747 -1.294 RESID 96 (K): 0.704 -0.210 -0.157 -0.925 0.264 0.277 RESID 97 (Q): 0.931 -0.323 0.223 1.430 0.475 0.323 RESID 98 (P): ----- -0.195 -0.215 -0.290 0.001 ----- RESID 99 (R): -3.883 -0.106 -0.335 -1.466 1.384 -0.508 RESID 100 (K): 4.117 -0.213 -0.544 0.246 0.659 0.422 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 94 Average Difference: 0.888 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 99 Average Difference: 0.167 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 99 Average Difference: 0.162 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 99 Average Difference: -0.041 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 95 Average Difference: -0.137 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 94 Average Difference: 0.040 +/- 0.637 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.566 -0.357 RESID 2 (A): C 173.983 173.983 177.402 -3.419 RESID 2 (A): CA 51.602 51.602 51.411 0.191 RESID 2 (A): CB 19.876 19.876 17.572 2.304 RESID 3 (S): N 121.630 121.630 121.329 0.301 RESID 3 (S): C 172.689 172.689 174.025 -1.336 RESID 3 (S): CA 56.943 56.943 58.916 -1.974 RESID 3 (S): CB 63.102 63.102 61.907 1.194 RESID 3 (S): H 9.907 9.907 8.065 1.842 RESID 4 (P): C 179.695 179.695 177.796 1.899 RESID 4 (P): CA 65.734 65.734 65.757 -0.023 RESID 4 (P): CB 31.780 31.780 31.423 0.357 RESID 5 (L): N 118.522 118.522 118.021 0.501 RESID 5 (L): HA 4.031 4.031 4.002 0.029 RESID 5 (L): C 177.968 177.968 178.158 -0.190 RESID 5 (L): CA 57.648 57.648 57.995 -0.346 RESID 5 (L): CB 42.635 42.635 41.886 0.749 RESID 5 (L): H 8.277 8.277 7.481 0.796 RESID 6 (E): N 118.997 118.997 118.904 0.093 RESID 6 (E): HA 3.696 3.696 3.988 -0.292 RESID 6 (E): C 180.177 180.177 178.979 1.198 RESID 6 (E): CA 60.339 60.339 59.270 1.069 RESID 6 (E): CB 29.834 29.834 28.904 0.930 RESID 6 (E): H 8.130 8.130 8.177 -0.047 RESID 7 (K): N 117.838 117.838 118.498 -0.660 RESID 7 (K): HA 3.996 3.996 4.160 -0.164 RESID 7 (K): C 178.764 178.764 178.749 0.015 RESID 7 (K): CA 59.356 59.356 57.907 1.448 RESID 7 (K): CB 32.159 32.159 31.489 0.670 RESID 7 (K): H 8.341 8.341 7.661 0.680 RESID 8 (A): N 122.327 122.327 122.234 0.093 RESID 8 (A): HA 3.979 3.979 4.216 -0.237 RESID 8 (A): C 179.482 179.482 179.406 0.076 RESID 8 (A): CA 55.168 55.168 54.495 0.673 RESID 8 (A): CB 18.294 18.294 18.115 0.179 RESID 8 (A): H 8.082 8.082 7.957 0.126 RESID 9 (L): N 118.212 118.212 118.750 -0.538 RESID 9 (L): HA 3.947 3.947 3.912 0.035 RESID 9 (L): C 178.844 178.844 178.798 0.046 RESID 9 (L): CA 58.209 58.209 57.474 0.735 RESID 9 (L): CB 41.616 41.616 41.077 0.539 RESID 9 (L): H 8.042 8.042 7.800 0.242 RESID 10 (D): N 117.997 117.997 119.026 -1.029 RESID 10 (D): HA 4.387 4.387 4.443 -0.056 RESID 10 (D): C 179.582 179.582 178.665 0.917 RESID 10 (D): CA 57.770 57.770 57.402 0.368 RESID 10 (D): CB 40.994 40.994 41.077 -0.083 RESID 10 (D): H 7.587 7.587 7.679 -0.092 RESID 11 (V): N 120.702 120.702 119.711 0.991 RESID 11 (V): HA 3.737 3.737 3.829 -0.092 RESID 11 (V): C 180.061 180.061 177.715 2.346 RESID 11 (V): CA 66.144 66.144 65.512 0.632 RESID 11 (V): CB 31.626 31.626 31.231 0.395 RESID 11 (V): H 8.099 8.099 7.685 0.414 RESID 12 (M): N 123.185 123.185 119.842 3.343 RESID 12 (M): HA 3.921 3.921 4.389 -0.468 RESID 12 (M): C 178.871 178.871 178.144 0.727 RESID 12 (M): CA 60.784 60.784 59.160 1.624 RESID 12 (M): CB 32.579 32.579 32.149 0.430 RESID 12 (M): H 8.454 8.454 7.941 0.513 RESID 13 (V): N 118.900 118.900 121.170 -2.270 RESID 13 (V): HA 3.925 3.925 3.849 0.076 RESID 13 (V): C 177.712 177.712 178.159 -0.447 RESID 13 (V): CA 66.680 66.680 67.419 -0.739 RESID 13 (V): CB 33.247 33.247 31.119 2.127 RESID 13 (V): H 8.117 8.117 7.730 0.387 RESID 14 (S): N 114.675 114.675 114.942 -0.267 RESID 14 (S): HA 3.966 3.966 3.567 0.399 RESID 14 (S): C 178.306 178.306 176.422 1.884 RESID 14 (S): CA 61.937 61.937 60.957 0.980 RESID 14 (S): CB 62.474 62.474 62.447 0.027 RESID 14 (S): H 8.935 8.935 7.657 1.278 RESID 15 (T): N 117.582 117.582 119.105 -1.523 RESID 15 (T): HA 4.190 4.190 3.882 0.308 RESID 15 (T): C 174.459 174.459 175.913 -1.454 RESID 15 (T): CA 67.683 67.683 67.010 0.673 RESID 15 (T): CB 68.187 68.187 68.805 -0.618 RESID 15 (T): H 8.543 8.543 8.339 0.204 RESID 16 (F): N 118.606 118.606 121.835 -3.229 RESID 16 (F): HA 3.369 3.369 3.510 -0.141 RESID 16 (F): C 176.480 176.480 176.582 -0.102 RESID 16 (F): CA 62.481 62.481 61.591 0.890 RESID 16 (F): CB 39.236 39.236 38.630 0.606 RESID 16 (F): H 6.809 6.809 7.872 -1.063 RESID 17 (H): N 114.536 114.536 117.036 -2.500 RESID 17 (H): HA 4.726 4.726 3.996 0.730 RESID 17 (H): C 177.124 177.124 176.866 0.258 RESID 17 (H): CA 57.727 57.727 57.742 -0.015 RESID 17 (H): CB 30.148 30.148 29.479 0.669 RESID 17 (H): H 6.955 6.955 7.725 -0.770 RESID 18 (K): N 120.739 120.739 119.966 0.773 RESID 18 (K): HA 3.718 3.718 4.046 -0.328 RESID 18 (K): C 177.006 177.006 177.799 -0.793 RESID 18 (K): CA 58.868 58.868 58.924 -0.056 RESID 18 (K): CB 32.114 32.114 32.309 -0.195 RESID 18 (K): H 7.820 7.820 7.520 0.300 RESID 19 (Y): N 112.545 112.545 115.598 -3.053 RESID 19 (Y): HA 4.139 4.139 4.380 -0.241 RESID 19 (Y): C 176.218 176.218 177.303 -1.085 RESID 19 (Y): CA 59.898 59.898 59.578 0.320 RESID 19 (Y): CB 40.457 40.457 39.269 1.188 RESID 19 (Y): H 6.730 6.730 7.634 -0.904 RESID 20 (S): N 113.404 113.404 114.510 -1.106 RESID 20 (S): HA 3.385 3.385 4.418 -1.033 RESID 20 (S): C 176.961 176.961 175.831 1.130 RESID 20 (S): CA 61.866 61.866 59.677 2.189 RESID 20 (S): CB 60.904 60.904 62.611 -1.707 RESID 20 (S): H 8.493 8.493 8.099 0.394 RESID 21 (G): N 109.001 109.001 108.782 0.219 RESID 21 (G): C 173.502 173.502 174.439 -0.937 RESID 21 (G): CA 45.539 45.539 44.824 0.716 RESID 21 (G): H 7.512 7.512 7.619 -0.107 RESID 22 (K): N 120.754 120.754 119.951 0.803 RESID 22 (K): HA 3.795 3.795 4.411 -0.616 RESID 22 (K): C 177.354 177.354 176.569 0.785 RESID 22 (K): CA 60.007 60.007 56.907 3.100 RESID 22 (K): CB 32.983 32.983 33.912 -0.929 RESID 22 (K): H 6.958 6.958 8.089 -1.131 RESID 23 (E): N 115.305 115.305 119.375 -4.070 RESID 23 (E): HA 4.458 4.458 4.405 0.053 RESID 23 (E): C 176.733 176.733 176.293 0.440 RESID 23 (E): CA 54.435 54.435 55.152 -0.717 RESID 23 (E): CB 34.354 34.354 31.747 2.607 RESID 23 (E): H 9.425 9.425 8.603 0.822 RESID 24 (G): N 112.542 112.542 115.953 -3.411 RESID 24 (G): C 173.486 173.486 174.497 -1.011 RESID 24 (G): CA 46.342 46.342 46.245 0.097 RESID 24 (G): H 8.879 8.879 8.692 0.187 RESID 25 (D): N 125.117 125.117 122.572 2.545 RESID 25 (D): HA 4.283 4.283 4.829 -0.546 RESID 25 (D): C 179.177 179.177 175.841 3.336 RESID 25 (D): CA 55.114 55.114 53.390 1.724 RESID 25 (D): CB 41.736 41.736 41.880 -0.145 RESID 25 (D): H 8.423 8.423 7.937 0.486 RESID 26 (K): N 131.175 131.175 116.601 14.574 RESID 26 (K): HA 4.196 4.196 4.427 -0.231 RESID 26 (K): C 176.638 176.638 174.926 1.712 RESID 26 (K): CA 57.968 57.968 56.790 1.178 RESID 26 (K): CB 31.223 31.223 33.006 -1.783 RESID 26 (K): H 9.247 9.247 8.255 0.992 RESID 27 (F): N 118.593 118.593 115.955 2.638 RESID 27 (F): HA 4.699 4.699 5.203 -0.504 RESID 27 (F): C 173.452 173.452 174.433 -0.981 RESID 27 (F): CA 56.032 56.032 57.297 -1.265 RESID 27 (F): CB 39.091 39.091 40.290 -1.199 RESID 27 (F): H 9.335 9.335 8.114 1.221 RESID 28 (K): N 113.854 113.854 118.889 -5.035 RESID 28 (K): HA 5.004 5.004 5.286 -0.282 RESID 28 (K): C 174.468 174.468 175.118 -0.650 RESID 28 (K): CA 55.287 55.287 55.223 0.064 RESID 28 (K): CB 39.018 39.018 37.411 1.607 RESID 28 (K): H 6.985 6.985 7.668 -0.683 RESID 29 (L): N 124.858 124.858 125.098 -0.240 RESID 29 (L): HA 5.013 5.013 4.958 0.055 RESID 29 (L): C 175.791 175.791 176.642 -0.851 RESID 29 (L): CA 52.599 52.599 53.319 -0.720 RESID 29 (L): CB 43.557 43.557 42.218 1.339 RESID 29 (L): H 9.454 9.454 9.125 0.329 RESID 30 (N): N 122.896 122.896 122.611 0.285 RESID 30 (N): HA 4.578 4.578 5.168 -0.590 RESID 30 (N): C 174.969 174.969 176.583 -1.614 RESID 30 (N): CA 51.098 51.098 52.087 -0.989 RESID 30 (N): CB 37.358 37.358 39.524 -2.166 RESID 30 (N): H 9.560 9.560 8.254 1.306 RESID 31 (K): N 115.136 115.136 120.162 -5.026 RESID 31 (K): HA 3.870 3.870 3.824 0.046 RESID 31 (K): C 177.992 177.992 178.427 -0.435 RESID 31 (K): CA 61.035 61.035 60.944 0.091 RESID 31 (K): CB 32.205 32.205 32.023 0.182 RESID 31 (K): H 8.204 8.204 8.783 -0.579 RESID 32 (S): N 113.755 113.755 114.788 -1.033 RESID 32 (S): HA 3.939 3.939 3.984 -0.045 RESID 32 (S): C 177.484 177.484 176.561 0.923 RESID 32 (S): CA 61.374 61.374 61.355 0.019 RESID 32 (S): CB 62.733 62.733 62.808 -0.075 RESID 32 (S): H 7.575 7.575 8.285 -0.710 RESID 33 (E): N 122.657 122.657 122.265 0.392 RESID 33 (E): HA 3.913 3.913 4.080 -0.167 RESID 33 (E): C 178.560 178.560 178.945 -0.385 RESID 33 (E): CA 58.842 58.842 58.749 0.093 RESID 33 (E): CB 31.199 31.199 29.717 1.482 RESID 33 (E): H 8.608 8.608 7.653 0.955 RESID 34 (L): N 117.375 117.375 122.276 -4.901 RESID 34 (L): HA 3.805 3.805 3.843 -0.038 RESID 34 (L): C 177.693 177.693 178.205 -0.512 RESID 34 (L): CA 57.776 57.776 58.672 -0.896 RESID 34 (L): CB 41.697 41.697 41.812 -0.115 RESID 34 (L): H 8.859 8.859 8.745 0.114 RESID 35 (K): N 117.418 117.418 118.609 -1.191 RESID 35 (K): HA 3.526 3.526 3.788 -0.262 RESID 35 (K): C 179.129 179.129 179.049 0.080 RESID 35 (K): CA 60.166 60.166 60.424 -0.258 RESID 35 (K): CB 31.759 31.759 31.969 -0.210 RESID 35 (K): H 7.901 7.901 8.399 -0.498 RESID 36 (E): N 120.491 120.491 119.761 0.730 RESID 36 (E): HA 3.719 3.719 4.085 -0.366 RESID 36 (E): C 176.354 176.354 179.276 -2.922 RESID 36 (E): CA 59.969 59.969 59.067 0.902 RESID 36 (E): CB 29.393 29.393 29.841 -0.448 RESID 36 (E): H 7.619 7.619 7.633 -0.014 RESID 37 (L): N 120.058 120.058 121.686 -1.628 RESID 37 (L): HA 2.425 2.425 3.224 -0.798 RESID 37 (L): C 179.412 179.412 178.481 0.931 RESID 37 (L): CA 59.437 59.437 57.974 1.463 RESID 37 (L): CB 41.804 41.804 41.920 -0.116 RESID 37 (L): H 7.762 7.762 8.543 -0.781 RESID 38 (L): N 116.987 116.987 118.569 -1.582 RESID 38 (L): HA 3.665 3.665 4.156 -0.491 RESID 38 (L): C 178.279 178.279 179.010 -0.731 RESID 38 (L): CA 58.678 58.678 58.052 0.626 RESID 38 (L): CB 42.314 42.314 41.102 1.212 RESID 38 (L): H 8.532 8.532 8.697 -0.165 RESID 39 (T): N 108.650 108.650 109.546 -0.896 RESID 39 (T): HA 3.693 3.693 4.231 -0.538 RESID 39 (T): C 176.231 176.231 176.558 -0.327 RESID 39 (T): CA 65.997 65.997 65.064 0.933 RESID 39 (T): CB 69.618 69.618 69.146 0.472 RESID 39 (T): H 7.883 7.883 8.164 -0.281 RESID 40 (R): N 115.482 115.482 120.114 -4.632 RESID 40 (R): HA 4.152 4.152 4.288 -0.136 RESID 40 (R): C 178.520 178.520 178.154 0.366 RESID 40 (R): CA 58.035 58.035 58.207 -0.172 RESID 40 (R): CB 31.245 31.245 30.860 0.385 RESID 40 (R): H 8.015 8.015 7.974 0.041 RESID 41 (E): N 112.106 112.106 116.799 -4.693 RESID 41 (E): HA 4.834 4.834 4.361 0.473 RESID 41 (E): C 177.856 177.856 176.365 1.491 RESID 41 (E): CA 55.198 55.198 56.497 -1.299 RESID 41 (E): CB 30.321 30.321 30.415 -0.094 RESID 41 (E): H 8.463 8.463 8.385 0.078 RESID 42 (L): N 119.287 119.287 120.158 -0.871 RESID 42 (L): HA 5.052 5.052 4.911 0.141 RESID 42 (L): C 174.457 174.457 174.747 -0.290 RESID 42 (L): CA 52.838 52.838 52.599 0.239 RESID 42 (L): CB 44.083 44.083 42.185 1.897 RESID 42 (L): H 7.688 7.688 7.466 0.222 RESID 43 (P): HA 4.204 4.204 4.399 -0.195 RESID 43 (P): C 179.969 179.969 178.787 1.182 RESID 43 (P): CA 65.689 65.689 65.713 -0.023 RESID 43 (P): CB 30.827 30.827 32.118 -1.291 RESID 44 (S): N 114.352 114.352 112.026 2.326 RESID 44 (S): HA 4.093 4.093 4.327 -0.234 RESID 44 (S): C 175.709 175.709 176.722 -1.013 RESID 44 (S): CA 60.793 60.793 60.505 0.288 RESID 44 (S): CB 62.400 62.400 63.201 -0.801 RESID 44 (S): H 8.674 8.674 7.980 0.694 RESID 45 (F): N 121.558 121.558 122.079 -0.521 RESID 45 (F): HA 4.152 4.152 4.189 -0.037 RESID 45 (F): C 176.441 176.441 177.143 -0.702 RESID 45 (F): CA 60.334 60.334 61.346 -1.012 RESID 45 (F): CB 39.789 39.789 39.076 0.713 RESID 45 (F): H 7.952 7.952 8.223 -0.271 RESID 46 (L): N 117.590 117.590 115.710 1.880 RESID 46 (L): HA 3.836 3.836 4.349 -0.513 RESID 46 (L): C 178.236 178.236 179.381 -1.145 RESID 46 (L): CA 56.144 56.144 54.981 1.163 RESID 46 (L): CB 42.516 42.516 41.636 0.880 RESID 46 (L): H 7.906 7.906 8.177 -0.271 RESID 47 (G): N 104.817 104.817 109.931 -5.114 RESID 47 (G): C 174.665 174.665 175.751 -1.086 RESID 47 (G): CA 45.985 45.985 46.785 -0.800 RESID 47 (G): H 7.646 7.646 7.637 0.009 RESID 48 (K): N 120.422 120.422 118.983 1.439 RESID 48 (K): HA 4.152 4.152 4.189 -0.037 RESID 48 (K): C 177.029 177.029 176.916 0.113 RESID 48 (K): CA 56.480 56.480 57.139 -0.659 RESID 48 (K): CB 32.252 32.252 32.837 -0.585 RESID 48 (K): H 8.400 8.400 7.464 0.936 RESID 49 (R): N 119.815 119.815 119.658 0.157 RESID 49 (R): HA 4.303 4.303 4.420 -0.117 RESID 49 (R): C 175.183 175.183 174.038 1.145 RESID 49 (R): CA 55.699 55.699 56.067 -0.368 RESID 49 (R): CB 29.507 29.507 31.120 -1.613 RESID 49 (R): H 7.801 7.801 7.585 0.216 RESID 50 (T): N 110.525 110.525 114.904 -4.379 RESID 50 (T): HA 4.091 4.091 4.599 -0.508 RESID 50 (T): C 174.108 174.108 173.841 0.267 RESID 50 (T): CA 61.579 61.579 61.305 0.274 RESID 50 (T): CB 69.136 69.136 69.708 -0.572 RESID 50 (T): H 7.808 7.808 7.910 -0.102 RESID 51 (D): N 121.073 121.073 125.585 -4.512 RESID 51 (D): HA 4.560 4.560 4.652 -0.092 RESID 51 (D): C 175.715 175.715 175.733 -0.018 RESID 51 (D): CA 53.054 53.054 53.076 -0.022 RESID 51 (D): CB 41.811 41.811 43.015 -1.204 RESID 51 (D): H 7.924 7.924 8.099 -0.175 RESID 52 (E): N 120.418 120.418 120.826 -0.408 RESID 52 (E): HA 4.042 4.042 3.186 0.856 RESID 52 (E): C 178.726 178.726 177.376 1.350 RESID 52 (E): CA 59.560 59.560 59.469 0.091 RESID 52 (E): CB 29.384 29.384 29.527 -0.143 RESID 52 (E): H 8.515 8.515 8.798 -0.283 RESID 53 (A): N 120.807 120.807 120.856 -0.049 RESID 53 (A): HA 4.036 4.036 3.852 0.184 RESID 53 (A): C 180.416 180.416 179.131 1.285 RESID 53 (A): CA 55.141 55.141 54.894 0.247 RESID 53 (A): CB 17.944 17.944 18.044 -0.100 RESID 53 (A): H 8.242 8.242 8.532 -0.290 RESID 54 (A): N 121.069 121.069 122.262 -1.193 RESID 54 (A): HA 3.927 3.927 4.016 -0.089 RESID 54 (A): C 180.846 180.846 179.449 1.397 RESID 54 (A): CA 54.977 54.977 54.949 0.028 RESID 54 (A): CB 18.337 18.337 18.390 -0.053 RESID 54 (A): H 7.874 7.874 7.623 0.251 RESID 55 (F): N 118.066 118.066 117.649 0.417 RESID 55 (F): HA 3.967 3.967 4.245 -0.278 RESID 55 (F): C 177.160 177.160 177.650 -0.490 RESID 55 (F): CA 62.029 62.029 59.471 2.558 RESID 55 (F): CB 38.832 38.832 37.610 1.222 RESID 55 (F): H 8.013 8.013 7.769 0.244 RESID 56 (Q): N 118.474 118.474 121.794 -3.320 RESID 56 (Q): HA 3.740 3.740 3.988 -0.248 RESID 56 (Q): C 178.531 178.531 178.040 0.491 RESID 56 (Q): CA 58.832 58.832 58.884 -0.052 RESID 56 (Q): CB 27.854 27.854 27.831 0.023 RESID 56 (Q): H 8.265 8.265 7.559 0.706 RESID 57 (K): N 119.207 119.207 119.597 -0.390 RESID 57 (K): HA 3.853 3.853 4.043 -0.190 RESID 57 (K): C 178.458 178.458 179.401 -0.943 RESID 57 (K): CA 59.077 59.077 58.885 0.192 RESID 57 (K): CB 32.134 32.134 32.017 0.117 RESID 57 (K): H 7.622 7.622 7.962 -0.340 RESID 58 (L): N 119.398 119.398 121.365 -1.967 RESID 58 (L): HA 3.905 3.905 3.997 -0.092 RESID 58 (L): C 178.444 178.444 178.367 0.077 RESID 58 (L): CA 58.121 58.121 57.778 0.343 RESID 58 (L): CB 41.654 41.654 41.784 -0.130 RESID 58 (L): H 7.504 7.504 8.364 -0.860 RESID 59 (M): N 116.434 116.434 119.603 -3.169 RESID 59 (M): HA 3.614 3.614 3.869 -0.255 RESID 59 (M): C 177.513 177.513 177.957 -0.444 RESID 59 (M): CA 58.765 58.765 59.974 -1.209 RESID 59 (M): CB 31.060 31.060 32.431 -1.371 RESID 59 (M): H 8.049 8.049 8.686 -0.637 RESID 60 (S): N 111.447 111.447 113.641 -2.194 RESID 60 (S): HA 4.066 4.066 4.168 -0.102 RESID 60 (S): C 175.986 175.986 176.216 -0.230 RESID 60 (S): CA 61.416 61.416 60.791 0.625 RESID 60 (S): CB 62.945 62.945 62.716 0.229 RESID 60 (S): H 7.839 7.839 7.976 -0.137 RESID 61 (N): N 117.559 117.559 118.934 -1.375 RESID 61 (N): HA 4.350 4.350 4.577 -0.227 RESID 61 (N): C 176.377 176.377 177.561 -1.184 RESID 61 (N): CA 55.003 55.003 55.572 -0.569 RESID 61 (N): CB 38.873 38.873 38.774 0.099 RESID 61 (N): H 7.615 7.615 7.926 -0.311 RESID 62 (L): N 117.926 117.926 118.546 -0.620 RESID 62 (L): HA 4.028 4.028 4.236 -0.208 RESID 62 (L): C 178.394 178.394 177.509 0.885 RESID 62 (L): CA 56.997 56.997 56.676 0.321 RESID 62 (L): CB 43.402 43.402 42.042 1.360 RESID 62 (L): H 7.719 7.719 8.036 -0.317 RESID 63 (D): N 115.899 115.899 119.534 -3.635 RESID 63 (D): HA 4.568 4.568 4.430 0.138 RESID 63 (D): C 176.866 176.866 176.873 -0.007 RESID 63 (D): CA 52.740 52.740 54.585 -1.845 RESID 63 (D): CB 39.486 39.486 39.986 -0.500 RESID 63 (D): H 7.707 7.707 8.463 -0.756 RESID 64 (S): N 121.158 121.158 123.593 -2.435 RESID 64 (S): HA 4.080 4.080 4.373 -0.293 RESID 64 (S): C 175.780 175.780 175.430 0.350 RESID 64 (S): CA 60.698 60.698 60.570 0.128 RESID 64 (S): CB 63.034 63.034 63.243 -0.209 RESID 64 (S): H 8.034 8.034 8.460 -0.426 RESID 65 (N): N 115.443 115.443 118.810 -3.367 RESID 65 (N): HA 4.664 4.664 4.578 0.086 RESID 65 (N): C 174.775 174.775 175.531 -0.756 RESID 65 (N): CA 51.999 51.999 53.664 -1.665 RESID 65 (N): CB 37.171 37.171 38.647 -1.476 RESID 65 (N): H 8.055 8.055 7.849 0.206 RESID 66 (R): N 114.242 114.242 116.888 -2.646 RESID 66 (R): HA 3.927 3.927 4.451 -0.524 RESID 66 (R): C 175.354 175.354 175.231 0.123 RESID 66 (R): CA 57.159 57.159 57.399 -0.240 RESID 66 (R): CB 26.853 26.853 27.254 -0.401 RESID 66 (R): H 7.560 7.560 8.134 -0.574 RESID 67 (D): N 118.260 118.260 119.163 -0.903 RESID 67 (D): HA 4.602 4.602 4.730 -0.128 RESID 67 (D): C 177.143 177.143 175.568 1.575 RESID 67 (D): CA 53.019 53.019 53.699 -0.680 RESID 67 (D): CB 40.704 40.704 41.492 -0.788 RESID 67 (D): H 8.406 8.406 8.364 0.042 RESID 68 (N): N 115.091 115.091 115.658 -0.567 RESID 68 (N): HA 3.979 3.979 4.491 -0.512 RESID 68 (N): C 173.046 173.046 173.367 -0.321 RESID 68 (N): CA 55.337 55.337 54.239 1.098 RESID 68 (N): CB 37.890 37.890 37.560 0.330 RESID 68 (N): H 10.021 10.021 8.491 1.530 RESID 69 (E): N 115.671 115.671 116.961 -1.290 RESID 69 (E): HA 4.698 4.698 4.946 -0.248 RESID 69 (E): C 175.335 175.335 175.371 -0.036 RESID 69 (E): CA 54.871 54.871 54.928 -0.057 RESID 69 (E): CB 35.633 35.633 32.824 2.809 RESID 69 (E): H 7.724 7.724 7.739 -0.015 RESID 70 (V): N 124.606 124.606 125.000 -0.394 RESID 70 (V): HA 5.135 5.135 4.127 1.008 RESID 70 (V): C 175.876 175.876 175.755 0.121 RESID 70 (V): CA 61.142 61.142 62.118 -0.976 RESID 70 (V): CB 33.557 33.557 32.531 1.026 RESID 70 (V): H 9.814 9.814 8.904 0.910 RESID 71 (D): N 127.612 127.612 128.404 -0.792 RESID 71 (D): HA 5.025 5.025 5.258 -0.233 RESID 71 (D): C 175.018 175.018 177.891 -2.873 RESID 71 (D): CA 52.561 52.561 53.367 -0.806 RESID 71 (D): CB 41.979 41.979 43.096 -1.117 RESID 71 (D): H 8.896 8.896 8.522 0.374 RESID 72 (F): N 117.738 117.738 120.215 -2.477 RESID 72 (F): C 177.390 177.390 177.676 -0.286 RESID 72 (F): CA 63.026 63.026 62.422 0.604 RESID 72 (F): CB 39.228 39.228 38.864 0.364 RESID 72 (F): H 8.993 8.993 8.424 0.569 RESID 73 (Q): N 120.479 120.479 117.702 2.777 RESID 73 (Q): HA 3.804 3.804 3.941 -0.137 RESID 73 (Q): C 178.583 178.583 178.015 0.568 RESID 73 (Q): CA 60.060 60.060 60.290 -0.230 RESID 73 (Q): CB 27.828 27.828 28.453 -0.625 RESID 73 (Q): H 8.246 8.246 8.704 -0.458 RESID 74 (E): N 120.179 120.179 119.126 1.053 RESID 74 (E): HA 3.844 3.844 4.052 -0.208 RESID 74 (E): C 180.584 180.584 179.324 1.260 RESID 74 (E): CA 59.013 59.013 59.984 -0.971 RESID 74 (E): CB 30.406 30.406 29.082 1.324 RESID 74 (E): H 8.782 8.782 8.608 0.174 RESID 75 (Y): N 122.109 122.109 121.166 0.943 RESID 75 (Y): HA 4.012 4.012 4.339 -0.327 RESID 75 (Y): C 175.383 175.383 177.401 -2.018 RESID 75 (Y): CA 60.223 60.223 61.356 -1.133 RESID 75 (Y): CB 38.790 38.790 38.529 0.261 RESID 75 (Y): H 8.619 8.619 8.510 0.109 RESID 76 (S): N 117.790 117.790 116.310 1.480 RESID 76 (S): HA 3.326 3.326 3.899 -0.573 RESID 76 (S): C 176.930 176.930 176.377 0.553 RESID 76 (S): CA 62.377 62.377 62.853 -0.476 RESID 76 (S): CB 62.573 62.573 62.889 -0.315 RESID 76 (S): H 8.654 8.654 8.121 0.533 RESID 77 (V): N 123.033 123.033 122.794 0.239 RESID 77 (V): HA 3.579 3.579 3.829 -0.250 RESID 77 (V): C 178.969 178.969 177.851 1.118 RESID 77 (V): CA 66.096 66.096 66.462 -0.366 RESID 77 (V): CB 31.977 31.977 31.587 0.390 RESID 77 (V): H 7.844 7.844 8.483 -0.639 RESID 78 (F): N 121.473 121.473 121.348 0.125 RESID 78 (F): HA 4.348 4.348 4.105 0.243 RESID 78 (F): C 177.726 177.726 176.793 0.933 RESID 78 (F): CA 59.329 59.329 60.858 -1.529 RESID 78 (F): CB 38.544 38.544 38.662 -0.118 RESID 78 (F): H 7.439 7.439 7.939 -0.500 RESID 79 (L): N 118.574 118.574 117.330 1.244 RESID 79 (L): HA 3.230 3.230 3.127 0.103 RESID 79 (L): C 178.837 178.837 178.763 0.074 RESID 79 (L): CA 57.730 57.730 57.442 0.288 RESID 79 (L): CB 40.452 40.452 40.880 -0.428 RESID 79 (L): H 8.298 8.298 7.790 0.508 RESID 80 (S): N 112.827 112.827 114.609 -1.782 RESID 80 (S): HA 3.978 3.978 4.048 -0.071 RESID 80 (S): C 175.796 175.796 176.745 -0.949 RESID 80 (S): CA 62.278 62.278 61.448 0.830 RESID 80 (S): CB 63.148 63.148 62.683 0.465 RESID 80 (S): H 7.728 7.728 8.039 -0.311 RESID 81 (S): N 117.584 117.584 118.758 -1.174 RESID 81 (S): HA 4.151 4.151 4.193 -0.042 RESID 81 (S): C 176.761 176.761 176.497 0.264 RESID 81 (S): CA 61.673 61.673 61.779 -0.105 RESID 81 (S): CB 62.441 62.441 62.896 -0.455 RESID 81 (S): H 7.703 7.703 7.969 -0.266 RESID 82 (I): N 122.194 122.194 121.147 1.047 RESID 82 (I): HA 3.648 3.648 3.685 -0.037 RESID 82 (I): C 178.743 178.743 177.822 0.921 RESID 82 (I): CA 64.149 64.149 65.242 -1.093 RESID 82 (I): CB 36.725 36.725 37.439 -0.714 RESID 82 (I): H 7.490 7.490 7.861 -0.371 RESID 83 (A): N 123.288 123.288 123.174 0.114 RESID 83 (A): HA 3.814 3.814 4.106 -0.292 RESID 83 (A): C 179.019 179.019 179.848 -0.829 RESID 83 (A): CA 55.527 55.527 54.695 0.832 RESID 83 (A): CB 17.649 17.649 18.709 -1.060 RESID 83 (A): H 8.190 8.190 7.619 0.571 RESID 84 (M): N 114.549 114.549 117.845 -3.296 RESID 84 (M): HA 4.660 4.660 4.577 0.083 RESID 84 (M): C 174.776 174.776 178.848 -4.072 RESID 84 (M): CA 58.603 58.603 58.962 -0.359 RESID 84 (M): CB 37.147 37.147 33.061 4.086 RESID 84 (M): H 8.060 8.060 8.480 -0.420 RESID 85 (M): N 114.638 114.638 118.993 -4.355 RESID 85 (M): HA 4.079 4.079 4.365 -0.286 RESID 85 (M): C 178.153 178.153 178.628 -0.475 RESID 85 (M): CA 58.444 58.444 58.487 -0.043 RESID 85 (M): CB 32.523 32.523 32.197 0.326 RESID 85 (M): H 8.097 8.097 8.545 -0.448 RESID 86 (S): N 114.719 114.719 115.371 -0.652 RESID 86 (S): HA 4.184 4.184 4.419 -0.235 RESID 86 (S): C 176.656 176.656 175.751 0.905 RESID 86 (S): CA 60.867 60.867 61.333 -0.466 RESID 86 (S): CB 63.250 63.250 62.822 0.428 RESID 86 (S): H 8.119 8.119 8.710 -0.591 RESID 87 (N): N 119.754 119.754 119.343 0.411 RESID 87 (N): HA 4.578 4.578 4.695 -0.117 RESID 87 (N): C 176.062 176.062 177.241 -1.179 RESID 87 (N): CA 56.176 56.176 55.553 0.623 RESID 87 (N): CB 38.748 38.748 38.979 -0.231 RESID 87 (N): H 8.328 8.328 7.479 0.849 RESID 88 (E): N 117.928 117.928 121.004 -3.076 RESID 88 (E): HA 3.739 3.739 4.381 -0.642 RESID 88 (E): C 177.870 177.870 178.998 -1.128 RESID 88 (E): CA 58.932 58.932 58.788 0.144 RESID 88 (E): CB 29.281 29.281 29.574 -0.293 RESID 88 (E): H 7.747 7.747 8.779 -1.032 RESID 89 (F): N 116.133 116.133 120.005 -3.872 RESID 89 (F): HA 4.169 4.169 4.263 -0.094 RESID 89 (F): C 176.404 176.404 176.665 -0.261 RESID 89 (F): CA 59.056 59.056 59.325 -0.270 RESID 89 (F): CB 38.842 38.842 39.255 -0.413 RESID 89 (F): H 7.465 7.465 8.112 -0.647 RESID 90 (F): N 119.130 119.130 120.410 -1.280 RESID 90 (F): HA 4.055 4.055 4.069 -0.014 RESID 90 (F): C 176.420 176.420 176.308 0.112 RESID 90 (F): CA 59.770 59.770 60.599 -0.829 RESID 90 (F): CB 39.313 39.313 39.165 0.148 RESID 90 (F): H 7.537 7.537 7.509 0.028 RESID 91 (E): N 118.971 118.971 117.521 1.450 RESID 91 (E): HA 3.740 3.740 4.108 -0.368 RESID 91 (E): C 176.491 176.491 177.387 -0.896 RESID 91 (E): CA 57.231 57.231 57.056 0.175 RESID 91 (E): CB 30.048 30.048 30.114 -0.066 RESID 91 (E): H 7.938 7.938 7.936 0.002 RESID 92 (G): N 105.912 105.912 106.065 -0.153 RESID 92 (G): C 173.288 173.288 173.302 -0.014 RESID 92 (G): CA 45.064 45.064 44.989 0.075 RESID 92 (G): H 7.201 7.201 7.488 -0.287 RESID 93 (F): N 118.877 118.877 118.543 0.334 RESID 93 (F): C 174.128 174.128 173.444 0.684 RESID 93 (F): CA 56.209 56.209 54.503 1.706 RESID 93 (F): CB 38.770 38.770 41.468 -2.698 RESID 93 (F): H 7.844 7.844 7.448 0.396 RESID 94 (P): HA 4.206 4.206 4.672 -0.466 RESID 94 (P): C 176.669 176.669 175.980 0.689 RESID 94 (P): CA 63.701 63.701 63.414 0.287 RESID 94 (P): CB 31.836 31.836 30.973 0.863 RESID 95 (D): N 118.031 118.031 122.897 -4.866 RESID 95 (D): HA 4.407 4.407 4.659 -0.252 RESID 95 (D): C 176.139 176.139 177.208 -1.069 RESID 95 (D): CA 54.481 54.481 54.983 -0.502 RESID 95 (D): CB 41.021 41.021 42.683 -1.662 RESID 95 (D): H 8.144 8.144 8.276 -0.132 RESID 96 (K): N 119.472 119.472 118.521 0.951 RESID 96 (K): HA 4.137 4.137 4.244 -0.107 RESID 96 (K): C 176.212 176.212 176.718 -0.506 RESID 96 (K): CA 56.179 56.179 57.156 -0.977 RESID 96 (K): CB 32.783 32.783 32.425 0.358 RESID 96 (K): H 7.980 7.980 8.355 -0.375 RESID 97 (Q): N 120.185 120.185 118.643 1.542 RESID 97 (Q): HA 4.421 4.421 4.418 0.003 RESID 97 (Q): C 173.700 173.700 175.593 -1.893 RESID 97 (Q): CA 53.803 53.803 53.792 0.011 RESID 97 (Q): CB 28.732 28.732 27.777 0.955 RESID 97 (Q): H 8.007 8.007 7.808 0.199 RESID 98 (P): HA 4.243 4.243 4.490 -0.247 RESID 98 (P): C 176.605 176.605 178.270 -1.665 RESID 98 (P): CA 63.014 63.014 64.401 -1.387 RESID 98 (P): CB 31.937 31.937 32.062 -0.124 RESID 99 (R): N 120.677 120.677 115.534 5.143 RESID 99 (R): HA 4.145 4.145 3.891 0.254 RESID 99 (R): C 176.053 176.053 177.171 -1.118 RESID 99 (R): CA 55.972 55.972 59.030 -3.058 RESID 99 (R): CB 30.894 30.894 27.982 2.912 RESID 99 (R): H 8.254 8.254 8.597 -0.343 RESID 100 (K): N 122.775 122.775 120.857 1.918 RESID 100 (K): HA 4.144 4.144 4.142 0.002 RESID 100 (K): C 175.376 175.376 176.392 -1.016 RESID 100 (K): CA 56.396 56.396 57.699 -1.303 RESID 100 (K): CB 33.289 33.289 32.709 0.580 RESID 100 (K): H 8.230 8.230 7.889 0.341 N HA C CA CB H RESID 3 (S): 0.301 ----- -1.336 -1.974 1.194 1.842 RESID 4 (P): ----- ----- 1.899 -0.023 0.357 ----- RESID 5 (L): 0.501 0.029 -0.190 -0.346 0.749 0.796 RESID 6 (E): 0.093 -0.292 1.198 1.069 0.930 -0.047 RESID 7 (K): -0.660 -0.164 0.015 1.448 0.670 0.680 RESID 8 (A): 0.093 -0.237 0.076 0.673 0.179 0.126 RESID 9 (L): -0.538 0.035 0.046 0.735 0.539 0.242 RESID 10 (D): -1.029 -0.056 0.917 0.368 -0.083 -0.092 RESID 11 (V): 0.991 -0.092 2.346 0.632 0.395 0.414 RESID 12 (M): 3.343 -0.468 0.727 1.624 0.430 0.513 RESID 13 (V): -2.270 0.076 -0.447 -0.739 2.127 0.387 RESID 14 (S): -0.267 0.399 1.884 0.980 0.027 1.278 RESID 15 (T): -1.523 0.308 -1.454 0.673 -0.618 0.204 RESID 16 (F): -3.229 -0.141 -0.102 0.890 0.606 -1.063 RESID 17 (H): -2.500 0.730 0.258 -0.015 0.669 -0.770 RESID 18 (K): 0.773 -0.328 -0.793 -0.056 -0.195 0.300 RESID 19 (Y): -3.053 -0.241 -1.085 0.320 1.188 -0.904 RESID 20 (S): -1.106 -1.033 1.130 2.189 -1.707 0.394 RESID 21 (G): 0.219 ----- -0.937 0.716 ----- -0.107 RESID 22 (K): 0.803 -0.616 0.785 3.100 -0.929 -1.131 RESID 23 (E): -4.070 0.053 0.440 -0.717 2.607 0.822 RESID 24 (G): -3.411 ----- -1.011 0.097 ----- 0.187 RESID 25 (D): 2.545 -0.546 3.336 1.724 -0.145 0.486 RESID 26 (K): 14.574 -0.231 1.712 1.178 -1.783 0.992 RESID 27 (F): 2.638 -0.504 -0.981 -1.265 -1.199 1.221 RESID 28 (K): -5.035 -0.282 -0.650 0.064 1.607 -0.683 RESID 29 (L): -0.240 0.055 -0.851 -0.720 1.339 0.329 RESID 30 (N): 0.285 -0.590 -1.614 -0.989 -2.166 1.306 RESID 31 (K): -5.026 0.046 -0.435 0.091 0.182 -0.579 RESID 32 (S): -1.033 -0.045 0.923 0.019 -0.075 -0.710 RESID 33 (E): 0.392 -0.167 -0.385 0.093 1.482 0.955 RESID 34 (L): -4.901 -0.038 -0.512 -0.896 -0.115 0.114 RESID 35 (K): -1.191 -0.262 0.080 -0.258 -0.210 -0.498 RESID 36 (E): 0.730 -0.366 -2.922 0.902 -0.448 -0.014 RESID 37 (L): -1.628 -0.798 0.931 1.463 -0.116 -0.781 RESID 38 (L): -1.582 -0.491 -0.731 0.626 1.212 -0.165 RESID 39 (T): -0.896 -0.538 -0.327 0.933 0.472 -0.281 RESID 40 (R): -4.632 -0.136 0.366 -0.172 0.385 0.041 RESID 41 (E): -4.693 0.473 1.491 -1.299 -0.094 0.078 RESID 42 (L): -0.871 0.141 -0.290 0.239 1.897 0.222 RESID 43 (P): ----- -0.195 1.182 -0.023 -1.291 ----- RESID 44 (S): 2.326 -0.234 -1.013 0.288 -0.801 0.694 RESID 45 (F): -0.521 -0.037 -0.702 -1.012 0.713 -0.271 RESID 46 (L): 1.880 -0.513 -1.145 1.163 0.880 -0.271 RESID 47 (G): -5.114 ----- -1.086 -0.800 ----- 0.009 RESID 48 (K): 1.439 -0.037 0.113 -0.659 -0.585 0.936 RESID 49 (R): 0.157 -0.117 1.145 -0.368 -1.613 0.216 RESID 50 (T): -4.379 -0.508 0.267 0.274 -0.572 -0.102 RESID 51 (D): -4.512 -0.092 -0.018 -0.022 -1.204 -0.175 RESID 52 (E): -0.408 0.856 1.350 0.091 -0.143 -0.283 RESID 53 (A): -0.049 0.184 1.285 0.247 -0.100 -0.290 RESID 54 (A): -1.193 -0.089 1.397 0.028 -0.053 0.251 RESID 55 (F): 0.417 -0.278 -0.490 2.558 1.222 0.244 RESID 56 (Q): -3.320 -0.248 0.491 -0.052 0.023 0.706 RESID 57 (K): -0.390 -0.190 -0.943 0.192 0.117 -0.340 RESID 58 (L): -1.967 -0.092 0.077 0.343 -0.130 -0.860 RESID 59 (M): -3.169 -0.255 -0.444 -1.209 -1.371 -0.637 RESID 60 (S): -2.194 -0.102 -0.230 0.625 0.229 -0.137 RESID 61 (N): -1.375 -0.227 -1.184 -0.569 0.099 -0.311 RESID 62 (L): -0.620 -0.208 0.885 0.321 1.360 -0.317 RESID 63 (D): -3.635 0.138 -0.007 -1.845 -0.500 -0.756 RESID 64 (S): -2.435 -0.293 0.350 0.128 -0.209 -0.426 RESID 65 (N): -3.367 0.086 -0.756 -1.665 -1.476 0.206 RESID 66 (R): -2.646 -0.524 0.123 -0.240 -0.401 -0.574 RESID 67 (D): -0.903 -0.128 1.575 -0.680 -0.788 0.042 RESID 68 (N): -0.567 -0.512 -0.321 1.098 0.330 1.530 RESID 69 (E): -1.290 -0.248 -0.036 -0.057 2.809 -0.015 RESID 70 (V): -0.394 1.008 0.121 -0.976 1.026 0.910 RESID 71 (D): -0.792 -0.233 -2.873 -0.806 -1.117 0.374 RESID 72 (F): -2.477 ----- -0.286 0.604 0.364 0.569 RESID 73 (Q): 2.777 -0.137 0.568 -0.230 -0.625 -0.458 RESID 74 (E): 1.053 -0.208 1.260 -0.971 1.324 0.174 RESID 75 (Y): 0.943 -0.327 -2.018 -1.133 0.261 0.109 RESID 76 (S): 1.480 -0.573 0.553 -0.476 -0.315 0.533 RESID 77 (V): 0.239 -0.250 1.118 -0.366 0.390 -0.639 RESID 78 (F): 0.125 0.243 0.933 -1.529 -0.118 -0.500 RESID 79 (L): 1.244 0.103 0.074 0.288 -0.428 0.508 RESID 80 (S): -1.782 -0.071 -0.949 0.830 0.465 -0.311 RESID 81 (S): -1.174 -0.042 0.264 -0.105 -0.455 -0.266 RESID 82 (I): 1.047 -0.037 0.921 -1.093 -0.714 -0.371 RESID 83 (A): 0.114 -0.292 -0.829 0.832 -1.060 0.571 RESID 84 (M): -3.296 0.083 -4.072 -0.359 4.086 -0.420 RESID 85 (M): -4.355 -0.286 -0.475 -0.043 0.326 -0.448 RESID 86 (S): -0.652 -0.235 0.905 -0.466 0.428 -0.591 RESID 87 (N): 0.411 -0.117 -1.179 0.623 -0.231 0.849 RESID 88 (E): -3.076 -0.642 -1.128 0.144 -0.293 -1.032 RESID 89 (F): -3.872 -0.094 -0.261 -0.270 -0.413 -0.647 RESID 90 (F): -1.280 -0.014 0.112 -0.829 0.148 0.028 RESID 91 (E): 1.450 -0.368 -0.896 0.175 -0.066 0.002 RESID 92 (G): -0.153 ----- -0.014 0.075 ----- -0.287 RESID 93 (F): 0.334 ----- 0.684 1.706 -2.698 0.396 RESID 94 (P): ----- -0.466 0.689 0.287 0.863 ----- RESID 95 (D): -4.866 -0.252 -1.069 -0.502 -1.662 -0.132 RESID 96 (K): 0.951 -0.107 -0.506 -0.977 0.358 -0.375 RESID 97 (Q): 1.542 0.003 -1.893 0.011 0.955 0.199 RESID 98 (P): ----- -0.247 -1.665 -1.387 -0.124 ----- RESID 99 (R): 5.143 0.254 -1.118 -3.058 2.912 -0.343 RESID 100 (K): 1.918 0.002 -1.016 -1.303 0.580 0.341 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 94 Average Difference: 0.770 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 99 Average Difference: 0.133 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 99 Average Difference: 0.122 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 99 Average Difference: -0.004 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 95 Average Difference: -0.151 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 94 Average Difference: -0.042 +/- 0.601 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.523 -0.314 RESID 2 (A): C 173.983 173.983 177.256 -3.273 RESID 2 (A): CA 51.602 51.602 51.503 0.099 RESID 2 (A): CB 19.876 19.876 17.930 1.946 RESID 3 (S): N 121.630 121.630 121.722 -0.092 RESID 3 (S): C 172.689 172.689 174.199 -1.510 RESID 3 (S): CA 56.943 56.943 58.339 -1.396 RESID 3 (S): CB 63.102 63.102 61.855 1.247 RESID 3 (S): H 9.907 9.907 7.909 1.998 RESID 4 (P): C 179.695 179.695 178.065 1.630 RESID 4 (P): CA 65.734 65.734 65.745 -0.011 RESID 4 (P): CB 31.780 31.780 31.627 0.153 RESID 5 (L): N 118.522 118.522 117.876 0.646 RESID 5 (L): HA 4.031 4.031 3.961 0.070 RESID 5 (L): C 177.968 177.968 178.081 -0.113 RESID 5 (L): CA 57.648 57.648 57.923 -0.275 RESID 5 (L): CB 42.635 42.635 41.835 0.800 RESID 5 (L): H 8.277 8.277 7.536 0.741 RESID 6 (E): N 118.997 118.997 118.872 0.125 RESID 6 (E): HA 3.696 3.696 4.005 -0.309 RESID 6 (E): C 180.177 180.177 179.123 1.054 RESID 6 (E): CA 60.339 60.339 59.175 1.164 RESID 6 (E): CB 29.834 29.834 28.581 1.253 RESID 6 (E): H 8.130 8.130 8.159 -0.029 RESID 7 (K): N 117.838 117.838 118.868 -1.030 RESID 7 (K): HA 3.996 3.996 4.185 -0.189 RESID 7 (K): C 178.764 178.764 178.642 0.122 RESID 7 (K): CA 59.356 59.356 57.617 1.740 RESID 7 (K): CB 32.159 32.159 31.536 0.623 RESID 7 (K): H 8.341 8.341 8.182 0.159 RESID 8 (A): N 122.327 122.327 122.778 -0.451 RESID 8 (A): HA 3.979 3.979 4.071 -0.092 RESID 8 (A): C 179.482 179.482 179.341 0.141 RESID 8 (A): CA 55.168 55.168 54.785 0.383 RESID 8 (A): CB 18.294 18.294 18.076 0.218 RESID 8 (A): H 8.082 8.082 8.191 -0.109 RESID 9 (L): N 118.212 118.212 118.078 0.134 RESID 9 (L): HA 3.947 3.947 3.887 0.060 RESID 9 (L): C 178.844 178.844 178.763 0.081 RESID 9 (L): CA 58.209 58.209 57.379 0.830 RESID 9 (L): CB 41.616 41.616 41.075 0.541 RESID 9 (L): H 8.042 8.042 7.736 0.306 RESID 10 (D): N 117.997 117.997 118.950 -0.953 RESID 10 (D): HA 4.387 4.387 4.342 0.045 RESID 10 (D): C 179.582 179.582 178.473 1.109 RESID 10 (D): CA 57.770 57.770 57.282 0.488 RESID 10 (D): CB 40.994 40.994 40.972 0.021 RESID 10 (D): H 7.587 7.587 7.647 -0.060 RESID 11 (V): N 120.702 120.702 118.865 1.837 RESID 11 (V): HA 3.737 3.737 3.692 0.045 RESID 11 (V): C 180.061 180.061 177.263 2.798 RESID 11 (V): CA 66.144 66.144 65.359 0.785 RESID 11 (V): CB 31.626 31.626 31.163 0.463 RESID 11 (V): H 8.099 8.099 7.529 0.570 RESID 12 (M): N 123.185 123.185 119.574 3.611 RESID 12 (M): HA 3.921 3.921 4.184 -0.263 RESID 12 (M): C 178.871 178.871 177.731 1.140 RESID 12 (M): CA 60.784 60.784 58.872 1.912 RESID 12 (M): CB 32.579 32.579 32.045 0.534 RESID 12 (M): H 8.454 8.454 7.837 0.617 RESID 13 (V): N 118.900 118.900 120.144 -1.244 RESID 13 (V): HA 3.925 3.925 1.860 2.065 RESID 13 (V): C 177.712 177.712 176.930 0.782 RESID 13 (V): CA 66.680 66.680 65.685 0.995 RESID 13 (V): CB 33.247 33.247 30.841 2.406 RESID 13 (V): H 8.117 8.117 7.435 0.682 RESID 14 (S): N 114.675 114.675 113.998 0.677 RESID 14 (S): HA 3.966 3.966 3.325 0.641 RESID 14 (S): C 178.306 178.306 176.216 2.090 RESID 14 (S): CA 61.937 61.937 60.164 1.773 RESID 14 (S): CB 62.474 62.474 62.661 -0.187 RESID 14 (S): H 8.935 8.935 7.293 1.642 RESID 15 (T): N 117.582 117.582 118.480 -0.898 RESID 15 (T): HA 4.190 4.190 3.830 0.360 RESID 15 (T): C 174.459 174.459 176.127 -1.668 RESID 15 (T): CA 67.683 67.683 66.858 0.825 RESID 15 (T): CB 68.187 68.187 68.782 -0.595 RESID 15 (T): H 8.543 8.543 8.066 0.477 RESID 16 (F): N 118.606 118.606 118.955 -0.349 RESID 16 (F): HA 3.369 3.369 4.373 -1.004 RESID 16 (F): C 176.480 176.480 176.593 -0.113 RESID 16 (F): CA 62.481 62.481 57.678 4.803 RESID 16 (F): CB 39.236 39.236 37.139 2.097 RESID 16 (F): H 6.809 6.809 7.204 -0.395 RESID 17 (H): N 114.536 114.536 118.687 -4.151 RESID 17 (H): HA 4.726 4.726 4.760 -0.034 RESID 17 (H): C 177.124 177.124 176.998 0.126 RESID 17 (H): CA 57.727 57.727 56.952 0.775 RESID 17 (H): CB 30.148 30.148 28.738 1.410 RESID 17 (H): H 6.955 6.955 7.589 -0.634 RESID 18 (K): N 120.739 120.739 120.876 -0.137 RESID 18 (K): HA 3.718 3.718 4.119 -0.401 RESID 18 (K): C 177.006 177.006 177.793 -0.787 RESID 18 (K): CA 58.868 58.868 58.944 -0.076 RESID 18 (K): CB 32.114 32.114 32.359 -0.245 RESID 18 (K): H 7.820 7.820 7.377 0.443 RESID 19 (Y): N 112.545 112.545 116.001 -3.456 RESID 19 (Y): HA 4.139 4.139 4.455 -0.316 RESID 19 (Y): C 176.218 176.218 177.535 -1.317 RESID 19 (Y): CA 59.898 59.898 60.125 -0.227 RESID 19 (Y): CB 40.457 40.457 38.908 1.549 RESID 19 (Y): H 6.730 6.730 7.847 -1.117 RESID 20 (S): N 113.404 113.404 114.403 -0.999 RESID 20 (S): HA 3.385 3.385 4.651 -1.266 RESID 20 (S): C 176.961 176.961 175.951 1.010 RESID 20 (S): CA 61.866 61.866 60.133 1.733 RESID 20 (S): CB 60.904 60.904 63.763 -2.859 RESID 20 (S): H 8.493 8.493 8.495 -0.002 RESID 21 (G): N 109.001 109.001 109.137 -0.136 RESID 21 (G): C 173.502 173.502 174.368 -0.866 RESID 21 (G): CA 45.539 45.539 45.093 0.446 RESID 21 (G): H 7.512 7.512 7.721 -0.209 RESID 22 (K): N 120.754 120.754 119.950 0.804 RESID 22 (K): HA 3.795 3.795 4.333 -0.538 RESID 22 (K): C 177.354 177.354 176.537 0.817 RESID 22 (K): CA 60.007 60.007 57.270 2.737 RESID 22 (K): CB 32.983 32.983 33.836 -0.853 RESID 22 (K): H 6.958 6.958 8.097 -1.139 RESID 23 (E): N 115.305 115.305 119.377 -4.072 RESID 23 (E): HA 4.458 4.458 4.485 -0.027 RESID 23 (E): C 176.733 176.733 176.503 0.230 RESID 23 (E): CA 54.435 54.435 55.059 -0.623 RESID 23 (E): CB 34.354 34.354 31.070 3.284 RESID 23 (E): H 9.425 9.425 8.883 0.542 RESID 24 (G): N 112.542 112.542 115.560 -3.018 RESID 24 (G): C 173.486 173.486 174.491 -1.005 RESID 24 (G): CA 46.342 46.342 46.356 -0.014 RESID 24 (G): H 8.879 8.879 8.726 0.153 RESID 25 (D): N 125.117 125.117 122.115 3.002 RESID 25 (D): HA 4.283 4.283 4.799 -0.516 RESID 25 (D): C 179.177 179.177 175.864 3.313 RESID 25 (D): CA 55.114 55.114 53.526 1.588 RESID 25 (D): CB 41.736 41.736 41.851 -0.115 RESID 25 (D): H 8.423 8.423 7.939 0.484 RESID 26 (K): N 131.175 131.175 116.897 14.278 RESID 26 (K): HA 4.196 4.196 4.653 -0.457 RESID 26 (K): C 176.638 176.638 174.723 1.915 RESID 26 (K): CA 57.968 57.968 56.834 1.134 RESID 26 (K): CB 31.223 31.223 33.552 -2.329 RESID 26 (K): H 9.247 9.247 8.557 0.690 RESID 27 (F): N 118.593 118.593 116.180 2.413 RESID 27 (F): HA 4.699 4.699 3.455 1.244 RESID 27 (F): C 173.452 173.452 173.658 -0.206 RESID 27 (F): CA 56.032 56.032 56.669 -0.637 RESID 27 (F): CB 39.091 39.091 40.837 -1.746 RESID 27 (F): H 9.335 9.335 7.978 1.357 RESID 28 (K): N 113.854 113.854 118.823 -4.969 RESID 28 (K): HA 5.004 5.004 4.796 0.208 RESID 28 (K): C 174.468 174.468 175.134 -0.666 RESID 28 (K): CA 55.287 55.287 54.662 0.625 RESID 28 (K): CB 39.018 39.018 37.108 1.910 RESID 28 (K): H 6.985 6.985 7.516 -0.531 RESID 29 (L): N 124.858 124.858 124.773 0.085 RESID 29 (L): HA 5.013 5.013 4.908 0.105 RESID 29 (L): C 175.791 175.791 176.331 -0.540 RESID 29 (L): CA 52.599 52.599 53.498 -0.899 RESID 29 (L): CB 43.557 43.557 42.215 1.341 RESID 29 (L): H 9.454 9.454 8.949 0.505 RESID 30 (N): N 122.896 122.896 122.347 0.549 RESID 30 (N): HA 4.578 4.578 5.020 -0.442 RESID 30 (N): C 174.969 174.969 176.637 -1.668 RESID 30 (N): CA 51.098 51.098 52.151 -1.053 RESID 30 (N): CB 37.358 37.358 39.524 -2.166 RESID 30 (N): H 9.560 9.560 8.067 1.493 RESID 31 (K): N 115.136 115.136 119.756 -4.620 RESID 31 (K): HA 3.870 3.870 3.832 0.038 RESID 31 (K): C 177.992 177.992 178.262 -0.270 RESID 31 (K): CA 61.035 61.035 60.810 0.225 RESID 31 (K): CB 32.205 32.205 31.817 0.388 RESID 31 (K): H 8.204 8.204 8.883 -0.679 RESID 32 (S): N 113.755 113.755 114.255 -0.500 RESID 32 (S): HA 3.939 3.939 4.050 -0.111 RESID 32 (S): C 177.484 177.484 176.362 1.122 RESID 32 (S): CA 61.374 61.374 61.721 -0.347 RESID 32 (S): CB 62.733 62.733 62.652 0.081 RESID 32 (S): H 7.575 7.575 8.179 -0.604 RESID 33 (E): N 122.657 122.657 122.346 0.311 RESID 33 (E): HA 3.913 3.913 4.165 -0.252 RESID 33 (E): C 178.560 178.560 179.280 -0.720 RESID 33 (E): CA 58.842 58.842 59.130 -0.288 RESID 33 (E): CB 31.199 31.199 29.538 1.661 RESID 33 (E): H 8.608 8.608 7.723 0.885 RESID 34 (L): N 117.375 117.375 122.177 -4.802 RESID 34 (L): HA 3.805 3.805 3.866 -0.061 RESID 34 (L): C 177.693 177.693 178.185 -0.492 RESID 34 (L): CA 57.776 57.776 58.715 -0.939 RESID 34 (L): CB 41.697 41.697 41.865 -0.168 RESID 34 (L): H 8.859 8.859 8.732 0.127 RESID 35 (K): N 117.418 117.418 118.985 -1.567 RESID 35 (K): HA 3.526 3.526 3.799 -0.273 RESID 35 (K): C 179.129 179.129 178.989 0.140 RESID 35 (K): CA 60.166 60.166 60.628 -0.462 RESID 35 (K): CB 31.759 31.759 32.068 -0.309 RESID 35 (K): H 7.901 7.901 8.363 -0.462 RESID 36 (E): N 120.491 120.491 120.010 0.481 RESID 36 (E): HA 3.719 3.719 4.095 -0.376 RESID 36 (E): C 176.354 176.354 179.376 -3.022 RESID 36 (E): CA 59.969 59.969 59.328 0.641 RESID 36 (E): CB 29.393 29.393 29.802 -0.409 RESID 36 (E): H 7.619 7.619 8.400 -0.781 RESID 37 (L): N 120.058 120.058 121.637 -1.579 RESID 37 (L): HA 2.425 2.425 3.489 -1.064 RESID 37 (L): C 179.412 179.412 178.755 0.657 RESID 37 (L): CA 59.437 59.437 57.709 1.728 RESID 37 (L): CB 41.804 41.804 42.049 -0.245 RESID 37 (L): H 7.762 7.762 8.397 -0.635 RESID 38 (L): N 116.987 116.987 120.703 -3.716 RESID 38 (L): HA 3.665 3.665 4.212 -0.547 RESID 38 (L): C 178.279 178.279 180.092 -1.813 RESID 38 (L): CA 58.678 58.678 58.214 0.464 RESID 38 (L): CB 42.314 42.314 40.827 1.487 RESID 38 (L): H 8.532 8.532 8.831 -0.299 RESID 39 (T): N 108.650 108.650 111.176 -2.526 RESID 39 (T): HA 3.693 3.693 4.005 -0.312 RESID 39 (T): C 176.231 176.231 177.100 -0.869 RESID 39 (T): CA 65.997 65.997 66.366 -0.369 RESID 39 (T): CB 69.618 69.618 68.559 1.059 RESID 39 (T): H 7.883 7.883 8.508 -0.625 RESID 40 (R): N 115.482 115.482 119.877 -4.395 RESID 40 (R): HA 4.152 4.152 4.283 -0.131 RESID 40 (R): C 178.520 178.520 178.271 0.249 RESID 40 (R): CA 58.035 58.035 57.980 0.055 RESID 40 (R): CB 31.245 31.245 30.845 0.400 RESID 40 (R): H 8.015 8.015 7.984 0.031 RESID 41 (E): N 112.106 112.106 115.894 -3.788 RESID 41 (E): HA 4.834 4.834 4.439 0.395 RESID 41 (E): C 177.856 177.856 176.241 1.615 RESID 41 (E): CA 55.198 55.198 55.696 -0.497 RESID 41 (E): CB 30.321 30.321 30.302 0.019 RESID 41 (E): H 8.463 8.463 8.368 0.095 RESID 42 (L): N 119.287 119.287 120.826 -1.539 RESID 42 (L): HA 5.052 5.052 4.886 0.166 RESID 42 (L): C 174.457 174.457 174.188 0.269 RESID 42 (L): CA 52.838 52.838 53.056 -0.218 RESID 42 (L): CB 44.083 44.083 42.431 1.652 RESID 42 (L): H 7.688 7.688 7.613 0.075 RESID 43 (P): HA 4.204 4.204 4.393 -0.189 RESID 43 (P): C 179.969 179.969 178.909 1.060 RESID 43 (P): CA 65.689 65.689 65.777 -0.088 RESID 43 (P): CB 30.827 30.827 32.033 -1.206 RESID 44 (S): N 114.352 114.352 113.408 0.944 RESID 44 (S): HA 4.093 4.093 4.264 -0.171 RESID 44 (S): C 175.709 175.709 176.298 -0.589 RESID 44 (S): CA 60.793 60.793 61.226 -0.433 RESID 44 (S): CB 62.400 62.400 62.868 -0.468 RESID 44 (S): H 8.674 8.674 8.257 0.417 RESID 45 (F): N 121.558 121.558 120.568 0.990 RESID 45 (F): HA 4.152 4.152 4.235 -0.083 RESID 45 (F): C 176.441 176.441 176.639 -0.198 RESID 45 (F): CA 60.334 60.334 61.109 -0.775 RESID 45 (F): CB 39.789 39.789 39.050 0.739 RESID 45 (F): H 7.952 7.952 8.193 -0.241 RESID 46 (L): N 117.590 117.590 117.168 0.422 RESID 46 (L): HA 3.836 3.836 4.494 -0.658 RESID 46 (L): C 178.236 178.236 179.426 -1.190 RESID 46 (L): CA 56.144 56.144 56.374 -0.230 RESID 46 (L): CB 42.516 42.516 42.322 0.194 RESID 46 (L): H 7.906 7.906 8.266 -0.360 RESID 47 (G): N 104.817 104.817 107.700 -2.883 RESID 47 (G): C 174.665 174.665 176.068 -1.403 RESID 47 (G): CA 45.985 45.985 46.724 -0.739 RESID 47 (G): H 7.646 7.646 7.794 -0.148 RESID 48 (K): N 120.422 120.422 120.207 0.215 RESID 48 (K): HA 4.152 4.152 4.093 0.059 RESID 48 (K): C 177.029 177.029 176.665 0.364 RESID 48 (K): CA 56.480 56.480 57.010 -0.530 RESID 48 (K): CB 32.252 32.252 32.927 -0.675 RESID 48 (K): H 8.400 8.400 7.350 1.050 RESID 49 (R): N 119.815 119.815 118.748 1.067 RESID 49 (R): HA 4.303 4.303 4.490 -0.187 RESID 49 (R): C 175.183 175.183 174.976 0.207 RESID 49 (R): CA 55.699 55.699 56.171 -0.472 RESID 49 (R): CB 29.507 29.507 30.668 -1.161 RESID 49 (R): H 7.801 7.801 8.040 -0.239 RESID 50 (T): N 110.525 110.525 116.668 -6.143 RESID 50 (T): HA 4.091 4.091 4.456 -0.365 RESID 50 (T): C 174.108 174.108 173.911 0.197 RESID 50 (T): CA 61.579 61.579 61.429 0.149 RESID 50 (T): CB 69.136 69.136 67.769 1.367 RESID 50 (T): H 7.808 7.808 8.521 -0.713 RESID 51 (D): N 121.073 121.073 121.879 -0.806 RESID 51 (D): HA 4.560 4.560 4.721 -0.161 RESID 51 (D): C 175.715 175.715 176.936 -1.221 RESID 51 (D): CA 53.054 53.054 52.960 0.094 RESID 51 (D): CB 41.811 41.811 43.340 -1.529 RESID 51 (D): H 7.924 7.924 7.507 0.417 RESID 52 (E): N 120.418 120.418 122.041 -1.623 RESID 52 (E): HA 4.042 4.042 3.177 0.865 RESID 52 (E): C 178.726 178.726 177.908 0.818 RESID 52 (E): CA 59.560 59.560 59.263 0.297 RESID 52 (E): CB 29.384 29.384 29.373 0.011 RESID 52 (E): H 8.515 8.515 8.802 -0.287 RESID 53 (A): N 120.807 120.807 121.081 -0.274 RESID 53 (A): HA 4.036 4.036 3.842 0.194 RESID 53 (A): C 180.416 180.416 179.097 1.319 RESID 53 (A): CA 55.141 55.141 54.998 0.143 RESID 53 (A): CB 17.944 17.944 17.985 -0.041 RESID 53 (A): H 8.242 8.242 8.566 -0.324 RESID 54 (A): N 121.069 121.069 122.380 -1.311 RESID 54 (A): HA 3.927 3.927 4.036 -0.109 RESID 54 (A): C 180.846 180.846 179.393 1.453 RESID 54 (A): CA 54.977 54.977 54.948 0.029 RESID 54 (A): CB 18.337 18.337 18.383 -0.046 RESID 54 (A): H 7.874 7.874 7.608 0.266 RESID 55 (F): N 118.066 118.066 118.022 0.044 RESID 55 (F): HA 3.967 3.967 4.224 -0.257 RESID 55 (F): C 177.160 177.160 177.696 -0.536 RESID 55 (F): CA 62.029 62.029 59.411 2.618 RESID 55 (F): CB 38.832 38.832 37.709 1.123 RESID 55 (F): H 8.013 8.013 7.887 0.126 RESID 56 (Q): N 118.474 118.474 121.638 -3.164 RESID 56 (Q): HA 3.740 3.740 4.006 -0.266 RESID 56 (Q): C 178.531 178.531 178.035 0.496 RESID 56 (Q): CA 58.832 58.832 58.768 0.064 RESID 56 (Q): CB 27.854 27.854 27.813 0.041 RESID 56 (Q): H 8.265 8.265 7.976 0.289 RESID 57 (K): N 119.207 119.207 120.343 -1.136 RESID 57 (K): HA 3.853 3.853 4.091 -0.238 RESID 57 (K): C 178.458 178.458 179.628 -1.170 RESID 57 (K): CA 59.077 59.077 58.872 0.205 RESID 57 (K): CB 32.134 32.134 32.054 0.079 RESID 57 (K): H 7.622 7.622 8.080 -0.458 RESID 58 (L): N 119.398 119.398 121.748 -2.350 RESID 58 (L): HA 3.905 3.905 3.985 -0.080 RESID 58 (L): C 178.444 178.444 178.141 0.303 RESID 58 (L): CA 58.121 58.121 57.864 0.257 RESID 58 (L): CB 41.654 41.654 41.820 -0.166 RESID 58 (L): H 7.504 7.504 8.436 -0.932 RESID 59 (M): N 116.434 116.434 119.594 -3.160 RESID 59 (M): HA 3.614 3.614 3.892 -0.278 RESID 59 (M): C 177.513 177.513 177.752 -0.239 RESID 59 (M): CA 58.765 58.765 60.049 -1.284 RESID 59 (M): CB 31.060 31.060 32.486 -1.427 RESID 59 (M): H 8.049 8.049 8.669 -0.620 RESID 60 (S): N 111.447 111.447 113.920 -2.473 RESID 60 (S): HA 4.066 4.066 4.144 -0.078 RESID 60 (S): C 175.986 175.986 176.463 -0.477 RESID 60 (S): CA 61.416 61.416 60.919 0.497 RESID 60 (S): CB 62.945 62.945 62.277 0.668 RESID 60 (S): H 7.839 7.839 8.008 -0.169 RESID 61 (N): N 117.559 117.559 119.830 -2.271 RESID 61 (N): HA 4.350 4.350 4.557 -0.207 RESID 61 (N): C 176.377 176.377 177.729 -1.352 RESID 61 (N): CA 55.003 55.003 55.300 -0.298 RESID 61 (N): CB 38.873 38.873 38.601 0.272 RESID 61 (N): H 7.615 7.615 7.865 -0.250 RESID 62 (L): N 117.926 117.926 118.612 -0.686 RESID 62 (L): HA 4.028 4.028 4.241 -0.213 RESID 62 (L): C 178.394 178.394 177.656 0.738 RESID 62 (L): CA 56.997 56.997 56.519 0.478 RESID 62 (L): CB 43.402 43.402 42.198 1.204 RESID 62 (L): H 7.719 7.719 7.866 -0.147 RESID 63 (D): N 115.899 115.899 120.023 -4.124 RESID 63 (D): HA 4.568 4.568 4.804 -0.236 RESID 63 (D): C 176.866 176.866 176.927 -0.061 RESID 63 (D): CA 52.740 52.740 53.644 -0.904 RESID 63 (D): CB 39.486 39.486 39.982 -0.496 RESID 63 (D): H 7.707 7.707 8.631 -0.924 RESID 64 (S): N 121.158 121.158 122.717 -1.559 RESID 64 (S): HA 4.080 4.080 4.356 -0.276 RESID 64 (S): C 175.780 175.780 175.093 0.687 RESID 64 (S): CA 60.698 60.698 60.837 -0.138 RESID 64 (S): CB 63.034 63.034 63.286 -0.252 RESID 64 (S): H 8.034 8.034 8.517 -0.483 RESID 65 (N): N 115.443 115.443 117.455 -2.012 RESID 65 (N): HA 4.664 4.664 4.543 0.121 RESID 65 (N): C 174.775 174.775 175.149 -0.374 RESID 65 (N): CA 51.999 51.999 53.475 -1.476 RESID 65 (N): CB 37.171 37.171 38.357 -1.186 RESID 65 (N): H 8.055 8.055 7.880 0.175 RESID 66 (R): N 114.242 114.242 116.131 -1.889 RESID 66 (R): HA 3.927 3.927 4.521 -0.594 RESID 66 (R): C 175.354 175.354 175.222 0.132 RESID 66 (R): CA 57.159 57.159 57.455 -0.296 RESID 66 (R): CB 26.853 26.853 27.177 -0.324 RESID 66 (R): H 7.560 7.560 8.192 -0.632 RESID 67 (D): N 118.260 118.260 119.050 -0.790 RESID 67 (D): HA 4.602 4.602 4.765 -0.163 RESID 67 (D): C 177.143 177.143 175.491 1.652 RESID 67 (D): CA 53.019 53.019 53.825 -0.806 RESID 67 (D): CB 40.704 40.704 41.175 -0.471 RESID 67 (D): H 8.406 8.406 8.370 0.036 RESID 68 (N): N 115.091 115.091 115.209 -0.118 RESID 68 (N): HA 3.979 3.979 4.451 -0.472 RESID 68 (N): C 173.046 173.046 173.449 -0.403 RESID 68 (N): CA 55.337 55.337 54.319 1.018 RESID 68 (N): CB 37.890 37.890 37.752 0.138 RESID 68 (N): H 10.021 10.021 8.437 1.584 RESID 69 (E): N 115.671 115.671 116.725 -1.054 RESID 69 (E): HA 4.698 4.698 4.981 -0.283 RESID 69 (E): C 175.335 175.335 175.276 0.059 RESID 69 (E): CA 54.871 54.871 54.901 -0.030 RESID 69 (E): CB 35.633 35.633 32.861 2.772 RESID 69 (E): H 7.724 7.724 7.837 -0.113 RESID 70 (V): N 124.606 124.606 125.807 -1.201 RESID 70 (V): HA 5.135 5.135 4.064 1.071 RESID 70 (V): C 175.876 175.876 176.141 -0.265 RESID 70 (V): CA 61.142 61.142 61.945 -0.803 RESID 70 (V): CB 33.557 33.557 31.767 1.790 RESID 70 (V): H 9.814 9.814 8.724 1.090 RESID 71 (D): N 127.612 127.612 127.948 -0.336 RESID 71 (D): HA 5.025 5.025 4.772 0.253 RESID 71 (D): C 175.018 175.018 177.655 -2.637 RESID 71 (D): CA 52.561 52.561 53.717 -1.156 RESID 71 (D): CB 41.979 41.979 42.593 -0.613 RESID 71 (D): H 8.896 8.896 8.043 0.853 RESID 72 (F): N 117.738 117.738 119.372 -1.634 RESID 72 (F): C 177.390 177.390 177.817 -0.427 RESID 72 (F): CA 63.026 63.026 60.228 2.798 RESID 72 (F): CB 39.228 39.228 37.660 1.569 RESID 72 (F): H 8.993 8.993 7.952 1.041 RESID 73 (Q): N 120.479 120.479 118.404 2.075 RESID 73 (Q): HA 3.804 3.804 3.998 -0.194 RESID 73 (Q): C 178.583 178.583 178.324 0.259 RESID 73 (Q): CA 60.060 60.060 59.469 0.591 RESID 73 (Q): CB 27.828 27.828 28.412 -0.584 RESID 73 (Q): H 8.246 8.246 8.841 -0.595 RESID 74 (E): N 120.179 120.179 118.951 1.228 RESID 74 (E): HA 3.844 3.844 4.060 -0.216 RESID 74 (E): C 180.584 180.584 179.162 1.422 RESID 74 (E): CA 59.013 59.013 59.116 -0.103 RESID 74 (E): CB 30.406 30.406 29.589 0.817 RESID 74 (E): H 8.782 8.782 8.955 -0.173 RESID 75 (Y): N 122.109 122.109 120.298 1.811 RESID 75 (Y): HA 4.012 4.012 4.352 -0.340 RESID 75 (Y): C 175.383 175.383 177.330 -1.947 RESID 75 (Y): CA 60.223 60.223 61.124 -0.901 RESID 75 (Y): CB 38.790 38.790 38.919 -0.128 RESID 75 (Y): H 8.619 8.619 8.499 0.120 RESID 76 (S): N 117.790 117.790 115.997 1.793 RESID 76 (S): HA 3.326 3.326 4.346 -1.020 RESID 76 (S): C 176.930 176.930 176.777 0.153 RESID 76 (S): CA 62.377 62.377 61.973 0.404 RESID 76 (S): CB 62.573 62.573 62.961 -0.388 RESID 76 (S): H 8.654 8.654 8.341 0.313 RESID 77 (V): N 123.033 123.033 122.943 0.090 RESID 77 (V): HA 3.579 3.579 3.870 -0.291 RESID 77 (V): C 178.969 178.969 177.842 1.127 RESID 77 (V): CA 66.096 66.096 66.125 -0.029 RESID 77 (V): CB 31.977 31.977 30.920 1.057 RESID 77 (V): H 7.844 7.844 8.579 -0.735 RESID 78 (F): N 121.473 121.473 122.360 -0.887 RESID 78 (F): HA 4.348 4.348 4.157 0.191 RESID 78 (F): C 177.726 177.726 178.114 -0.388 RESID 78 (F): CA 59.329 59.329 60.332 -1.003 RESID 78 (F): CB 38.544 38.544 38.320 0.224 RESID 78 (F): H 7.439 7.439 7.531 -0.092 RESID 79 (L): N 118.574 118.574 118.301 0.273 RESID 79 (L): HA 3.230 3.230 3.173 0.057 RESID 79 (L): C 178.837 178.837 178.539 0.298 RESID 79 (L): CA 57.730 57.730 57.765 -0.035 RESID 79 (L): CB 40.452 40.452 41.032 -0.580 RESID 79 (L): H 8.298 8.298 8.069 0.229 RESID 80 (S): N 112.827 112.827 115.236 -2.409 RESID 80 (S): HA 3.978 3.978 4.091 -0.113 RESID 80 (S): C 175.796 175.796 176.604 -0.808 RESID 80 (S): CA 62.278 62.278 61.625 0.653 RESID 80 (S): CB 63.148 63.148 62.887 0.261 RESID 80 (S): H 7.728 7.728 8.096 -0.368 RESID 81 (S): N 117.584 117.584 119.411 -1.827 RESID 81 (S): HA 4.151 4.151 4.172 -0.021 RESID 81 (S): C 176.761 176.761 176.824 -0.063 RESID 81 (S): CA 61.673 61.673 61.352 0.321 RESID 81 (S): CB 62.441 62.441 62.445 -0.004 RESID 81 (S): H 7.703 7.703 8.307 -0.604 RESID 82 (I): N 122.194 122.194 122.984 -0.790 RESID 82 (I): HA 3.648 3.648 3.673 -0.025 RESID 82 (I): C 178.743 178.743 177.404 1.339 RESID 82 (I): CA 64.149 64.149 65.178 -1.029 RESID 82 (I): CB 36.725 36.725 36.980 -0.255 RESID 82 (I): H 7.490 7.490 7.937 -0.447 RESID 83 (A): N 123.288 123.288 122.023 1.265 RESID 83 (A): HA 3.814 3.814 3.993 -0.179 RESID 83 (A): C 179.019 179.019 180.007 -0.988 RESID 83 (A): CA 55.527 55.527 55.012 0.515 RESID 83 (A): CB 17.649 17.649 18.300 -0.652 RESID 83 (A): H 8.190 8.190 7.457 0.733 RESID 84 (M): N 114.549 114.549 117.494 -2.945 RESID 84 (M): HA 4.660 4.660 4.157 0.503 RESID 84 (M): C 174.776 174.776 178.314 -3.538 RESID 84 (M): CA 58.603 58.603 59.145 -0.542 RESID 84 (M): CB 37.147 37.147 32.815 4.332 RESID 84 (M): H 8.060 8.060 8.483 -0.423 RESID 85 (M): N 114.638 114.638 119.478 -4.840 RESID 85 (M): HA 4.079 4.079 4.454 -0.375 RESID 85 (M): C 178.153 178.153 178.672 -0.519 RESID 85 (M): CA 58.444 58.444 58.379 0.065 RESID 85 (M): CB 32.523 32.523 31.903 0.620 RESID 85 (M): H 8.097 8.097 8.448 -0.351 RESID 86 (S): N 114.719 114.719 114.490 0.229 RESID 86 (S): HA 4.184 4.184 4.312 -0.128 RESID 86 (S): C 176.656 176.656 176.815 -0.159 RESID 86 (S): CA 60.867 60.867 61.252 -0.385 RESID 86 (S): CB 63.250 63.250 62.944 0.306 RESID 86 (S): H 8.119 8.119 8.660 -0.541 RESID 87 (N): N 119.754 119.754 120.463 -0.709 RESID 87 (N): HA 4.578 4.578 4.555 0.023 RESID 87 (N): C 176.062 176.062 177.455 -1.393 RESID 87 (N): CA 56.176 56.176 56.412 -0.236 RESID 87 (N): CB 38.748 38.748 38.708 0.040 RESID 87 (N): H 8.328 8.328 7.817 0.511 RESID 88 (E): N 117.928 117.928 119.568 -1.640 RESID 88 (E): HA 3.739 3.739 4.407 -0.668 RESID 88 (E): C 177.870 177.870 179.165 -1.295 RESID 88 (E): CA 58.932 58.932 58.773 0.159 RESID 88 (E): CB 29.281 29.281 29.473 -0.192 RESID 88 (E): H 7.747 7.747 8.732 -0.985 RESID 89 (F): N 116.133 116.133 120.535 -4.402 RESID 89 (F): HA 4.169 4.169 4.200 -0.031 RESID 89 (F): C 176.404 176.404 176.716 -0.312 RESID 89 (F): CA 59.056 59.056 60.378 -1.322 RESID 89 (F): CB 38.842 38.842 39.372 -0.530 RESID 89 (F): H 7.465 7.465 7.893 -0.428 RESID 90 (F): N 119.130 119.130 120.122 -0.992 RESID 90 (F): HA 4.055 4.055 4.144 -0.089 RESID 90 (F): C 176.420 176.420 176.330 0.090 RESID 90 (F): CA 59.770 59.770 60.500 -0.730 RESID 90 (F): CB 39.313 39.313 39.245 0.068 RESID 90 (F): H 7.537 7.537 7.410 0.127 RESID 91 (E): N 118.971 118.971 117.576 1.395 RESID 91 (E): HA 3.740 3.740 3.992 -0.252 RESID 91 (E): C 176.491 176.491 177.330 -0.839 RESID 91 (E): CA 57.231 57.231 57.230 0.001 RESID 91 (E): CB 30.048 30.048 30.206 -0.158 RESID 91 (E): H 7.938 7.938 7.869 0.069 RESID 92 (G): N 105.912 105.912 105.751 0.161 RESID 92 (G): C 173.288 173.288 173.565 -0.277 RESID 92 (G): CA 45.064 45.064 44.956 0.108 RESID 92 (G): H 7.201 7.201 7.619 -0.418 RESID 93 (F): N 118.877 118.877 119.065 -0.188 RESID 93 (F): C 174.128 174.128 173.286 0.842 RESID 93 (F): CA 56.209 56.209 54.955 1.254 RESID 93 (F): CB 38.770 38.770 41.851 -3.081 RESID 93 (F): H 7.844 7.844 7.448 0.396 RESID 94 (P): HA 4.206 4.206 4.856 -0.650 RESID 94 (P): C 176.669 176.669 176.140 0.529 RESID 94 (P): CA 63.701 63.701 63.267 0.434 RESID 94 (P): CB 31.836 31.836 31.209 0.627 RESID 95 (D): N 118.031 118.031 124.171 -6.140 RESID 95 (D): HA 4.407 4.407 4.785 -0.378 RESID 95 (D): C 176.139 176.139 176.817 -0.678 RESID 95 (D): CA 54.481 54.481 53.819 0.662 RESID 95 (D): CB 41.021 41.021 43.299 -2.278 RESID 95 (D): H 8.144 8.144 9.485 -1.341 RESID 96 (K): N 119.472 119.472 119.224 0.248 RESID 96 (K): HA 4.137 4.137 4.229 -0.092 RESID 96 (K): C 176.212 176.212 176.988 -0.776 RESID 96 (K): CA 56.179 56.179 57.183 -1.004 RESID 96 (K): CB 32.783 32.783 32.507 0.276 RESID 96 (K): H 7.980 7.980 8.294 -0.314 RESID 97 (Q): N 120.185 120.185 118.728 1.457 RESID 97 (Q): HA 4.421 4.421 4.577 -0.156 RESID 97 (Q): C 173.700 173.700 174.680 -0.980 RESID 97 (Q): CA 53.803 53.803 53.590 0.213 RESID 97 (Q): CB 28.732 28.732 28.829 -0.097 RESID 97 (Q): H 8.007 8.007 7.734 0.273 RESID 98 (P): HA 4.243 4.243 4.469 -0.226 RESID 98 (P): C 176.605 176.605 176.135 0.470 RESID 98 (P): CA 63.014 63.014 62.705 0.309 RESID 98 (P): CB 31.937 31.937 31.881 0.056 RESID 99 (R): N 120.677 120.677 120.864 -0.187 RESID 99 (R): HA 4.145 4.145 4.388 -0.243 RESID 99 (R): C 176.053 176.053 176.345 -0.292 RESID 99 (R): CA 55.972 55.972 55.586 0.386 RESID 99 (R): CB 30.894 30.894 28.925 1.969 RESID 99 (R): H 8.254 8.254 7.991 0.263 RESID 100 (K): N 122.775 122.775 119.913 2.862 RESID 100 (K): HA 4.144 4.144 4.012 0.132 RESID 100 (K): C 175.376 175.376 176.434 -1.058 RESID 100 (K): CA 56.396 56.396 58.116 -1.720 RESID 100 (K): CB 33.289 33.289 31.560 1.729 RESID 100 (K): H 8.230 8.230 8.678 -0.448 N HA C CA CB H RESID 3 (S): -0.092 ----- -1.510 -1.396 1.247 1.998 RESID 4 (P): ----- ----- 1.630 -0.011 0.153 ----- RESID 5 (L): 0.646 0.070 -0.113 -0.275 0.800 0.741 RESID 6 (E): 0.125 -0.309 1.054 1.164 1.253 -0.029 RESID 7 (K): -1.030 -0.189 0.122 1.740 0.623 0.159 RESID 8 (A): -0.451 -0.092 0.141 0.383 0.218 -0.109 RESID 9 (L): 0.134 0.060 0.081 0.830 0.541 0.306 RESID 10 (D): -0.953 0.045 1.109 0.488 0.021 -0.060 RESID 11 (V): 1.837 0.045 2.798 0.785 0.463 0.570 RESID 12 (M): 3.611 -0.263 1.140 1.912 0.534 0.617 RESID 13 (V): -1.244 2.065 0.782 0.995 2.406 0.682 RESID 14 (S): 0.677 0.641 2.090 1.773 -0.187 1.642 RESID 15 (T): -0.898 0.360 -1.668 0.825 -0.595 0.477 RESID 16 (F): -0.349 -1.004 -0.113 4.803 2.097 -0.395 RESID 17 (H): -4.151 -0.034 0.126 0.775 1.410 -0.634 RESID 18 (K): -0.137 -0.401 -0.787 -0.076 -0.245 0.443 RESID 19 (Y): -3.456 -0.316 -1.317 -0.227 1.549 -1.117 RESID 20 (S): -0.999 -1.266 1.010 1.733 -2.859 -0.002 RESID 21 (G): -0.136 ----- -0.866 0.446 ----- -0.209 RESID 22 (K): 0.804 -0.538 0.817 2.737 -0.853 -1.139 RESID 23 (E): -4.072 -0.027 0.230 -0.623 3.284 0.542 RESID 24 (G): -3.018 ----- -1.005 -0.014 ----- 0.153 RESID 25 (D): 3.002 -0.516 3.313 1.588 -0.115 0.484 RESID 26 (K): 14.278 -0.457 1.915 1.134 -2.329 0.690 RESID 27 (F): 2.413 1.244 -0.206 -0.637 -1.746 1.357 RESID 28 (K): -4.969 0.208 -0.666 0.625 1.910 -0.531 RESID 29 (L): 0.085 0.105 -0.540 -0.899 1.341 0.505 RESID 30 (N): 0.549 -0.442 -1.668 -1.053 -2.166 1.493 RESID 31 (K): -4.620 0.038 -0.270 0.225 0.388 -0.679 RESID 32 (S): -0.500 -0.111 1.122 -0.347 0.081 -0.604 RESID 33 (E): 0.311 -0.252 -0.720 -0.288 1.661 0.885 RESID 34 (L): -4.802 -0.061 -0.492 -0.939 -0.168 0.127 RESID 35 (K): -1.567 -0.273 0.140 -0.462 -0.309 -0.462 RESID 36 (E): 0.481 -0.376 -3.022 0.641 -0.409 -0.781 RESID 37 (L): -1.579 -1.064 0.657 1.728 -0.245 -0.635 RESID 38 (L): -3.716 -0.547 -1.813 0.464 1.487 -0.299 RESID 39 (T): -2.526 -0.312 -0.869 -0.369 1.059 -0.625 RESID 40 (R): -4.395 -0.131 0.249 0.055 0.400 0.031 RESID 41 (E): -3.788 0.395 1.615 -0.497 0.019 0.095 RESID 42 (L): -1.539 0.166 0.269 -0.218 1.652 0.075 RESID 43 (P): ----- -0.189 1.060 -0.088 -1.206 ----- RESID 44 (S): 0.944 -0.171 -0.589 -0.433 -0.468 0.417 RESID 45 (F): 0.990 -0.083 -0.198 -0.775 0.739 -0.241 RESID 46 (L): 0.422 -0.658 -1.190 -0.230 0.194 -0.360 RESID 47 (G): -2.883 ----- -1.403 -0.739 ----- -0.148 RESID 48 (K): 0.215 0.059 0.364 -0.530 -0.675 1.050 RESID 49 (R): 1.067 -0.187 0.207 -0.472 -1.161 -0.239 RESID 50 (T): -6.143 -0.365 0.197 0.149 1.367 -0.713 RESID 51 (D): -0.806 -0.161 -1.221 0.094 -1.529 0.417 RESID 52 (E): -1.623 0.865 0.818 0.297 0.011 -0.287 RESID 53 (A): -0.274 0.194 1.319 0.143 -0.041 -0.324 RESID 54 (A): -1.311 -0.109 1.453 0.029 -0.046 0.266 RESID 55 (F): 0.044 -0.257 -0.536 2.618 1.123 0.126 RESID 56 (Q): -3.164 -0.266 0.496 0.064 0.041 0.289 RESID 57 (K): -1.136 -0.238 -1.170 0.205 0.079 -0.458 RESID 58 (L): -2.350 -0.080 0.303 0.257 -0.166 -0.932 RESID 59 (M): -3.160 -0.278 -0.239 -1.284 -1.427 -0.620 RESID 60 (S): -2.473 -0.078 -0.477 0.497 0.668 -0.169 RESID 61 (N): -2.271 -0.207 -1.352 -0.298 0.272 -0.250 RESID 62 (L): -0.686 -0.213 0.738 0.478 1.204 -0.147 RESID 63 (D): -4.124 -0.236 -0.061 -0.904 -0.496 -0.924 RESID 64 (S): -1.559 -0.276 0.687 -0.138 -0.252 -0.483 RESID 65 (N): -2.012 0.121 -0.374 -1.476 -1.186 0.175 RESID 66 (R): -1.889 -0.594 0.132 -0.296 -0.324 -0.632 RESID 67 (D): -0.790 -0.163 1.652 -0.806 -0.471 0.036 RESID 68 (N): -0.118 -0.472 -0.403 1.018 0.138 1.584 RESID 69 (E): -1.054 -0.283 0.059 -0.030 2.772 -0.113 RESID 70 (V): -1.201 1.071 -0.265 -0.803 1.790 1.090 RESID 71 (D): -0.336 0.253 -2.637 -1.156 -0.613 0.853 RESID 72 (F): -1.634 ----- -0.427 2.798 1.569 1.041 RESID 73 (Q): 2.075 -0.194 0.259 0.591 -0.584 -0.595 RESID 74 (E): 1.228 -0.216 1.422 -0.103 0.817 -0.173 RESID 75 (Y): 1.811 -0.340 -1.947 -0.901 -0.128 0.120 RESID 76 (S): 1.793 -1.020 0.153 0.404 -0.388 0.313 RESID 77 (V): 0.090 -0.291 1.127 -0.029 1.057 -0.735 RESID 78 (F): -0.887 0.191 -0.388 -1.003 0.224 -0.092 RESID 79 (L): 0.273 0.057 0.298 -0.035 -0.580 0.229 RESID 80 (S): -2.409 -0.113 -0.808 0.653 0.261 -0.368 RESID 81 (S): -1.827 -0.021 -0.063 0.321 -0.004 -0.604 RESID 82 (I): -0.790 -0.025 1.339 -1.029 -0.255 -0.447 RESID 83 (A): 1.265 -0.179 -0.988 0.515 -0.652 0.733 RESID 84 (M): -2.945 0.503 -3.538 -0.542 4.332 -0.423 RESID 85 (M): -4.840 -0.375 -0.519 0.065 0.620 -0.351 RESID 86 (S): 0.229 -0.128 -0.159 -0.385 0.306 -0.541 RESID 87 (N): -0.709 0.023 -1.393 -0.236 0.040 0.511 RESID 88 (E): -1.640 -0.668 -1.295 0.159 -0.192 -0.985 RESID 89 (F): -4.402 -0.031 -0.312 -1.322 -0.530 -0.428 RESID 90 (F): -0.992 -0.089 0.090 -0.730 0.068 0.127 RESID 91 (E): 1.395 -0.252 -0.839 0.001 -0.158 0.069 RESID 92 (G): 0.161 ----- -0.277 0.108 ----- -0.418 RESID 93 (F): -0.188 ----- 0.842 1.254 -3.081 0.396 RESID 94 (P): ----- -0.650 0.529 0.434 0.627 ----- RESID 95 (D): -6.140 -0.378 -0.678 0.662 -2.278 -1.341 RESID 96 (K): 0.248 -0.092 -0.776 -1.004 0.276 -0.314 RESID 97 (Q): 1.457 -0.156 -0.980 0.213 -0.097 0.273 RESID 98 (P): ----- -0.226 0.470 0.309 0.056 ----- RESID 99 (R): -0.187 -0.243 -0.292 0.386 1.969 0.263 RESID 100 (K): 2.862 0.132 -1.058 -1.720 1.729 -0.448 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 94 Average Difference: 0.834 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 99 Average Difference: 0.112 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 99 Average Difference: 0.115 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 99 Average Difference: -0.150 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 95 Average Difference: -0.228 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 94 Average Difference: -0.009 +/- 0.649 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.407 -0.198 RESID 2 (A): C 173.983 173.983 177.464 -3.481 RESID 2 (A): CA 51.602 51.602 51.632 -0.030 RESID 2 (A): CB 19.876 19.876 17.808 2.067 RESID 3 (S): N 121.630 121.630 121.119 0.511 RESID 3 (S): C 172.689 172.689 174.218 -1.529 RESID 3 (S): CA 56.943 56.943 58.271 -1.328 RESID 3 (S): CB 63.102 63.102 61.292 1.810 RESID 3 (S): H 9.907 9.907 8.108 1.799 RESID 4 (P): C 179.695 179.695 177.992 1.703 RESID 4 (P): CA 65.734 65.734 65.565 0.169 RESID 4 (P): CB 31.780 31.780 31.472 0.308 RESID 5 (L): N 118.522 118.522 119.034 -0.512 RESID 5 (L): HA 4.031 4.031 3.962 0.069 RESID 5 (L): C 177.968 177.968 178.572 -0.604 RESID 5 (L): CA 57.648 57.648 58.364 -0.716 RESID 5 (L): CB 42.635 42.635 41.782 0.852 RESID 5 (L): H 8.277 8.277 7.399 0.878 RESID 6 (E): N 118.997 118.997 118.445 0.552 RESID 6 (E): HA 3.696 3.696 4.044 -0.348 RESID 6 (E): C 180.177 180.177 179.213 0.964 RESID 6 (E): CA 60.339 60.339 59.336 1.003 RESID 6 (E): CB 29.834 29.834 29.185 0.649 RESID 6 (E): H 8.130 8.130 7.906 0.224 RESID 7 (K): N 117.838 117.838 118.461 -0.623 RESID 7 (K): HA 3.996 3.996 4.185 -0.189 RESID 7 (K): C 178.764 178.764 178.733 0.031 RESID 7 (K): CA 59.356 59.356 58.014 1.342 RESID 7 (K): CB 32.159 32.159 31.810 0.349 RESID 7 (K): H 8.341 8.341 7.877 0.464 RESID 8 (A): N 122.327 122.327 122.173 0.154 RESID 8 (A): HA 3.979 3.979 4.222 -0.243 RESID 8 (A): C 179.482 179.482 179.410 0.072 RESID 8 (A): CA 55.168 55.168 54.443 0.725 RESID 8 (A): CB 18.294 18.294 18.071 0.223 RESID 8 (A): H 8.082 8.082 8.070 0.012 RESID 9 (L): N 118.212 118.212 117.834 0.378 RESID 9 (L): HA 3.947 3.947 3.903 0.044 RESID 9 (L): C 178.844 178.844 178.436 0.408 RESID 9 (L): CA 58.209 58.209 57.469 0.740 RESID 9 (L): CB 41.616 41.616 41.040 0.576 RESID 9 (L): H 8.042 8.042 7.792 0.250 RESID 10 (D): N 117.997 117.997 119.169 -1.172 RESID 10 (D): HA 4.387 4.387 4.429 -0.042 RESID 10 (D): C 179.582 179.582 178.248 1.334 RESID 10 (D): CA 57.770 57.770 57.179 0.591 RESID 10 (D): CB 40.994 40.994 41.137 -0.143 RESID 10 (D): H 7.587 7.587 7.601 -0.014 RESID 11 (V): N 120.702 120.702 119.605 1.097 RESID 11 (V): HA 3.737 3.737 3.868 -0.131 RESID 11 (V): C 180.061 180.061 178.139 1.922 RESID 11 (V): CA 66.144 66.144 65.547 0.597 RESID 11 (V): CB 31.626 31.626 30.936 0.690 RESID 11 (V): H 8.099 8.099 7.645 0.454 RESID 12 (M): N 123.185 123.185 120.409 2.776 RESID 12 (M): HA 3.921 3.921 4.478 -0.557 RESID 12 (M): C 178.871 178.871 178.393 0.478 RESID 12 (M): CA 60.784 60.784 58.379 2.405 RESID 12 (M): CB 32.579 32.579 31.643 0.936 RESID 12 (M): H 8.454 8.454 7.799 0.655 RESID 13 (V): N 118.900 118.900 120.148 -1.248 RESID 13 (V): HA 3.925 3.925 3.561 0.364 RESID 13 (V): C 177.712 177.712 178.388 -0.676 RESID 13 (V): CA 66.680 66.680 66.691 -0.011 RESID 13 (V): CB 33.247 33.247 30.340 2.907 RESID 13 (V): H 8.117 8.117 7.859 0.258 RESID 14 (S): N 114.675 114.675 114.730 -0.055 RESID 14 (S): HA 3.966 3.966 4.385 -0.419 RESID 14 (S): C 178.306 178.306 176.816 1.490 RESID 14 (S): CA 61.937 61.937 61.516 0.421 RESID 14 (S): CB 62.474 62.474 63.147 -0.673 RESID 14 (S): H 8.935 8.935 7.683 1.252 RESID 15 (T): N 117.582 117.582 120.733 -3.151 RESID 15 (T): HA 4.190 4.190 4.047 0.143 RESID 15 (T): C 174.459 174.459 175.944 -1.485 RESID 15 (T): CA 67.683 67.683 67.304 0.379 RESID 15 (T): CB 68.187 68.187 69.093 -0.906 RESID 15 (T): H 8.543 8.543 8.159 0.384 RESID 16 (F): N 118.606 118.606 122.506 -3.900 RESID 16 (F): HA 3.369 3.369 3.908 -0.539 RESID 16 (F): C 176.480 176.480 177.102 -0.622 RESID 16 (F): CA 62.481 62.481 62.149 0.332 RESID 16 (F): CB 39.236 39.236 39.198 0.038 RESID 16 (F): H 6.809 6.809 8.107 -1.298 RESID 17 (H): N 114.536 114.536 118.068 -3.532 RESID 17 (H): HA 4.726 4.726 4.146 0.580 RESID 17 (H): C 177.124 177.124 176.907 0.217 RESID 17 (H): CA 57.727 57.727 58.606 -0.879 RESID 17 (H): CB 30.148 30.148 29.787 0.361 RESID 17 (H): H 6.955 6.955 7.884 -0.929 RESID 18 (K): N 120.739 120.739 119.028 1.711 RESID 18 (K): HA 3.718 3.718 4.004 -0.286 RESID 18 (K): C 177.006 177.006 177.949 -0.943 RESID 18 (K): CA 58.868 58.868 59.073 -0.205 RESID 18 (K): CB 32.114 32.114 32.245 -0.132 RESID 18 (K): H 7.820 7.820 7.801 0.019 RESID 19 (Y): N 112.545 112.545 117.266 -4.721 RESID 19 (Y): HA 4.139 4.139 4.297 -0.158 RESID 19 (Y): C 176.218 176.218 177.871 -1.653 RESID 19 (Y): CA 59.898 59.898 61.133 -1.235 RESID 19 (Y): CB 40.457 40.457 38.930 1.527 RESID 19 (Y): H 6.730 6.730 7.700 -0.970 RESID 20 (S): N 113.404 113.404 114.870 -1.466 RESID 20 (S): HA 3.385 3.385 4.131 -0.746 RESID 20 (S): C 176.961 176.961 176.070 0.891 RESID 20 (S): CA 61.866 61.866 60.680 1.186 RESID 20 (S): CB 60.904 60.904 62.563 -1.659 RESID 20 (S): H 8.493 8.493 8.426 0.067 RESID 21 (G): N 109.001 109.001 107.254 1.747 RESID 21 (G): C 173.502 173.502 174.272 -0.770 RESID 21 (G): CA 45.539 45.539 44.548 0.991 RESID 21 (G): H 7.512 7.512 7.610 -0.098 RESID 22 (K): N 120.754 120.754 118.544 2.210 RESID 22 (K): HA 3.795 3.795 4.296 -0.501 RESID 22 (K): C 177.354 177.354 176.231 1.123 RESID 22 (K): CA 60.007 60.007 57.095 2.912 RESID 22 (K): CB 32.983 32.983 33.485 -0.502 RESID 22 (K): H 6.958 6.958 7.447 -0.489 RESID 23 (E): N 115.305 115.305 117.250 -1.945 RESID 23 (E): HA 4.458 4.458 4.440 0.018 RESID 23 (E): C 176.733 176.733 175.807 0.926 RESID 23 (E): CA 54.435 54.435 55.173 -0.738 RESID 23 (E): CB 34.354 34.354 31.696 2.658 RESID 23 (E): H 9.425 9.425 8.006 1.419 RESID 24 (G): N 112.542 112.542 113.385 -0.843 RESID 24 (G): C 173.486 173.486 174.143 -0.657 RESID 24 (G): CA 46.342 46.342 45.249 1.093 RESID 24 (G): H 8.879 8.879 8.408 0.471 RESID 25 (D): N 125.117 125.117 122.285 2.832 RESID 25 (D): HA 4.283 4.283 4.713 -0.430 RESID 25 (D): C 179.177 179.177 175.961 3.216 RESID 25 (D): CA 55.114 55.114 53.628 1.486 RESID 25 (D): CB 41.736 41.736 41.544 0.192 RESID 25 (D): H 8.423 8.423 8.465 -0.042 RESID 26 (K): N 131.175 131.175 116.320 14.855 RESID 26 (K): HA 4.196 4.196 4.471 -0.275 RESID 26 (K): C 176.638 176.638 174.851 1.787 RESID 26 (K): CA 57.968 57.968 56.870 1.098 RESID 26 (K): CB 31.223 31.223 32.860 -1.637 RESID 26 (K): H 9.247 9.247 8.146 1.101 RESID 27 (F): N 118.593 118.593 116.021 2.572 RESID 27 (F): HA 4.699 4.699 5.253 -0.554 RESID 27 (F): C 173.452 173.452 174.997 -1.545 RESID 27 (F): CA 56.032 56.032 56.271 -0.239 RESID 27 (F): CB 39.091 39.091 39.889 -0.798 RESID 27 (F): H 9.335 9.335 7.968 1.367 RESID 28 (K): N 113.854 113.854 119.122 -5.268 RESID 28 (K): HA 5.004 5.004 5.313 -0.309 RESID 28 (K): C 174.468 174.468 175.167 -0.699 RESID 28 (K): CA 55.287 55.287 55.330 -0.043 RESID 28 (K): CB 39.018 39.018 37.587 1.431 RESID 28 (K): H 6.985 6.985 7.640 -0.655 RESID 29 (L): N 124.858 124.858 124.513 0.345 RESID 29 (L): HA 5.013 5.013 4.577 0.436 RESID 29 (L): C 175.791 175.791 176.115 -0.324 RESID 29 (L): CA 52.599 52.599 53.611 -1.012 RESID 29 (L): CB 43.557 43.557 42.456 1.101 RESID 29 (L): H 9.454 9.454 9.019 0.435 RESID 30 (N): N 122.896 122.896 122.053 0.843 RESID 30 (N): HA 4.578 4.578 5.073 -0.495 RESID 30 (N): C 174.969 174.969 176.558 -1.589 RESID 30 (N): CA 51.098 51.098 52.280 -1.182 RESID 30 (N): CB 37.358 37.358 39.570 -2.212 RESID 30 (N): H 9.560 9.560 8.355 1.205 RESID 31 (K): N 115.136 115.136 121.544 -6.408 RESID 31 (K): HA 3.870 3.870 3.818 0.052 RESID 31 (K): C 177.992 177.992 178.496 -0.504 RESID 31 (K): CA 61.035 61.035 60.965 0.070 RESID 31 (K): CB 32.205 32.205 32.095 0.110 RESID 31 (K): H 8.204 8.204 8.528 -0.324 RESID 32 (S): N 113.755 113.755 114.353 -0.598 RESID 32 (S): HA 3.939 3.939 3.962 -0.023 RESID 32 (S): C 177.484 177.484 176.333 1.151 RESID 32 (S): CA 61.374 61.374 62.068 -0.694 RESID 32 (S): CB 62.733 62.733 62.755 -0.022 RESID 32 (S): H 7.575 7.575 8.392 -0.817 RESID 33 (E): N 122.657 122.657 121.643 1.014 RESID 33 (E): HA 3.913 3.913 4.407 -0.494 RESID 33 (E): C 178.560 178.560 179.015 -0.455 RESID 33 (E): CA 58.842 58.842 57.887 0.955 RESID 33 (E): CB 31.199 31.199 29.938 1.261 RESID 33 (E): H 8.608 8.608 7.697 0.911 RESID 34 (L): N 117.375 117.375 123.245 -5.870 RESID 34 (L): HA 3.805 3.805 3.865 -0.060 RESID 34 (L): C 177.693 177.693 177.933 -0.240 RESID 34 (L): CA 57.776 57.776 58.712 -0.936 RESID 34 (L): CB 41.697 41.697 41.797 -0.100 RESID 34 (L): H 8.859 8.859 8.828 0.031 RESID 35 (K): N 117.418 117.418 118.675 -1.257 RESID 35 (K): HA 3.526 3.526 3.438 0.088 RESID 35 (K): C 179.129 179.129 179.068 0.061 RESID 35 (K): CA 60.166 60.166 59.954 0.212 RESID 35 (K): CB 31.759 31.759 31.486 0.273 RESID 35 (K): H 7.901 7.901 8.316 -0.415 RESID 36 (E): N 120.491 120.491 120.412 0.079 RESID 36 (E): HA 3.719 3.719 4.014 -0.295 RESID 36 (E): C 176.354 176.354 179.007 -2.653 RESID 36 (E): CA 59.969 59.969 59.167 0.802 RESID 36 (E): CB 29.393 29.393 29.731 -0.338 RESID 36 (E): H 7.619 7.619 7.644 -0.025 RESID 37 (L): N 120.058 120.058 121.380 -1.322 RESID 37 (L): HA 2.425 2.425 2.918 -0.493 RESID 37 (L): C 179.412 179.412 178.282 1.130 RESID 37 (L): CA 59.437 59.437 57.697 1.740 RESID 37 (L): CB 41.804 41.804 41.724 0.080 RESID 37 (L): H 7.762 7.762 8.149 -0.387 RESID 38 (L): N 116.987 116.987 119.303 -2.316 RESID 38 (L): HA 3.665 3.665 4.103 -0.438 RESID 38 (L): C 178.279 178.279 179.708 -1.429 RESID 38 (L): CA 58.678 58.678 58.601 0.077 RESID 38 (L): CB 42.314 42.314 40.965 1.349 RESID 38 (L): H 8.532 8.532 8.590 -0.058 RESID 39 (T): N 108.650 108.650 111.516 -2.866 RESID 39 (T): HA 3.693 3.693 4.125 -0.432 RESID 39 (T): C 176.231 176.231 176.815 -0.584 RESID 39 (T): CA 65.997 65.997 65.997 0.000 RESID 39 (T): CB 69.618 69.618 68.662 0.956 RESID 39 (T): H 7.883 7.883 8.594 -0.711 RESID 40 (R): N 115.482 115.482 119.720 -4.238 RESID 40 (R): HA 4.152 4.152 4.290 -0.138 RESID 40 (R): C 178.520 178.520 178.444 0.076 RESID 40 (R): CA 58.035 58.035 58.352 -0.317 RESID 40 (R): CB 31.245 31.245 30.790 0.456 RESID 40 (R): H 8.015 8.015 7.966 0.049 RESID 41 (E): N 112.106 112.106 116.849 -4.743 RESID 41 (E): HA 4.834 4.834 4.434 0.400 RESID 41 (E): C 177.856 177.856 177.041 0.815 RESID 41 (E): CA 55.198 55.198 56.836 -1.637 RESID 41 (E): CB 30.321 30.321 30.769 -0.448 RESID 41 (E): H 8.463 8.463 8.531 -0.068 RESID 42 (L): N 119.287 119.287 121.357 -2.070 RESID 42 (L): HA 5.052 5.052 4.972 0.080 RESID 42 (L): C 174.457 174.457 174.505 -0.048 RESID 42 (L): CA 52.838 52.838 52.378 0.460 RESID 42 (L): CB 44.083 44.083 42.201 1.882 RESID 42 (L): H 7.688 7.688 7.718 -0.030 RESID 43 (P): HA 4.204 4.204 4.371 -0.167 RESID 43 (P): C 179.969 179.969 178.491 1.478 RESID 43 (P): CA 65.689 65.689 65.917 -0.228 RESID 43 (P): CB 30.827 30.827 32.033 -1.206 RESID 44 (S): N 114.352 114.352 112.815 1.537 RESID 44 (S): HA 4.093 4.093 4.230 -0.137 RESID 44 (S): C 175.709 175.709 176.312 -0.603 RESID 44 (S): CA 60.793 60.793 61.210 -0.417 RESID 44 (S): CB 62.400 62.400 62.950 -0.550 RESID 44 (S): H 8.674 8.674 8.249 0.425 RESID 45 (F): N 121.558 121.558 121.778 -0.220 RESID 45 (F): HA 4.152 4.152 4.301 -0.149 RESID 45 (F): C 176.441 176.441 176.896 -0.455 RESID 45 (F): CA 60.334 60.334 60.842 -0.508 RESID 45 (F): CB 39.789 39.789 39.187 0.602 RESID 45 (F): H 7.952 7.952 8.330 -0.378 RESID 46 (L): N 117.590 117.590 115.187 2.403 RESID 46 (L): HA 3.836 3.836 4.322 -0.486 RESID 46 (L): C 178.236 178.236 179.303 -1.067 RESID 46 (L): CA 56.144 56.144 54.933 1.211 RESID 46 (L): CB 42.516 42.516 41.904 0.612 RESID 46 (L): H 7.906 7.906 7.916 -0.010 RESID 47 (G): N 104.817 104.817 109.480 -4.663 RESID 47 (G): C 174.665 174.665 175.299 -0.634 RESID 47 (G): CA 45.985 45.985 46.645 -0.659 RESID 47 (G): H 7.646 7.646 7.826 -0.180 RESID 48 (K): N 120.422 120.422 119.260 1.162 RESID 48 (K): HA 4.152 4.152 4.126 0.026 RESID 48 (K): C 177.029 177.029 176.794 0.235 RESID 48 (K): CA 56.480 56.480 57.155 -0.675 RESID 48 (K): CB 32.252 32.252 33.015 -0.763 RESID 48 (K): H 8.400 8.400 7.392 1.008 RESID 49 (R): N 119.815 119.815 119.794 0.021 RESID 49 (R): HA 4.303 4.303 4.379 -0.076 RESID 49 (R): C 175.183 175.183 173.859 1.324 RESID 49 (R): CA 55.699 55.699 55.803 -0.104 RESID 49 (R): CB 29.507 29.507 31.151 -1.645 RESID 49 (R): H 7.801 7.801 7.623 0.178 RESID 50 (T): N 110.525 110.525 114.245 -3.720 RESID 50 (T): HA 4.091 4.091 4.250 -0.159 RESID 50 (T): C 174.108 174.108 173.549 0.559 RESID 50 (T): CA 61.579 61.579 60.842 0.737 RESID 50 (T): CB 69.136 69.136 70.203 -1.067 RESID 50 (T): H 7.808 7.808 7.780 0.028 RESID 51 (D): N 121.073 121.073 124.435 -3.362 RESID 51 (D): HA 4.560 4.560 4.589 -0.029 RESID 51 (D): C 175.715 175.715 175.912 -0.197 RESID 51 (D): CA 53.054 53.054 53.475 -0.421 RESID 51 (D): CB 41.811 41.811 42.817 -1.006 RESID 51 (D): H 7.924 7.924 7.650 0.274 RESID 52 (E): N 120.418 120.418 122.565 -2.147 RESID 52 (E): HA 4.042 4.042 4.299 -0.257 RESID 52 (E): C 178.726 178.726 178.304 0.422 RESID 52 (E): CA 59.560 59.560 60.183 -0.623 RESID 52 (E): CB 29.384 29.384 29.651 -0.267 RESID 52 (E): H 8.515 8.515 9.010 -0.495 RESID 53 (A): N 120.807 120.807 121.227 -0.420 RESID 53 (A): HA 4.036 4.036 4.125 -0.089 RESID 53 (A): C 180.416 180.416 179.394 1.022 RESID 53 (A): CA 55.141 55.141 55.095 0.046 RESID 53 (A): CB 17.944 17.944 18.093 -0.149 RESID 53 (A): H 8.242 8.242 8.664 -0.422 RESID 54 (A): N 121.069 121.069 121.972 -0.903 RESID 54 (A): HA 3.927 3.927 4.052 -0.125 RESID 54 (A): C 180.846 180.846 179.692 1.154 RESID 54 (A): CA 54.977 54.977 54.712 0.265 RESID 54 (A): CB 18.337 18.337 18.103 0.234 RESID 54 (A): H 7.874 7.874 7.727 0.147 RESID 55 (F): N 118.066 118.066 117.891 0.175 RESID 55 (F): HA 3.967 3.967 4.101 -0.134 RESID 55 (F): C 177.160 177.160 178.222 -1.062 RESID 55 (F): CA 62.029 62.029 62.241 -0.212 RESID 55 (F): CB 38.832 38.832 38.391 0.441 RESID 55 (F): H 8.013 8.013 8.311 -0.298 RESID 56 (Q): N 118.474 118.474 120.019 -1.545 RESID 56 (Q): HA 3.740 3.740 3.960 -0.220 RESID 56 (Q): C 178.531 178.531 178.303 0.228 RESID 56 (Q): CA 58.832 58.832 59.463 -0.631 RESID 56 (Q): CB 27.854 27.854 28.390 -0.536 RESID 56 (Q): H 8.265 8.265 8.705 -0.440 RESID 57 (K): N 119.207 119.207 119.949 -0.742 RESID 57 (K): HA 3.853 3.853 4.057 -0.204 RESID 57 (K): C 178.458 178.458 179.590 -1.132 RESID 57 (K): CA 59.077 59.077 58.866 0.211 RESID 57 (K): CB 32.134 32.134 31.952 0.182 RESID 57 (K): H 7.622 7.622 8.284 -0.662 RESID 58 (L): N 119.398 119.398 121.461 -2.063 RESID 58 (L): HA 3.905 3.905 4.038 -0.133 RESID 58 (L): C 178.444 178.444 178.387 0.057 RESID 58 (L): CA 58.121 58.121 57.687 0.434 RESID 58 (L): CB 41.654 41.654 41.811 -0.157 RESID 58 (L): H 7.504 7.504 8.276 -0.772 RESID 59 (M): N 116.434 116.434 120.474 -4.040 RESID 59 (M): HA 3.614 3.614 3.966 -0.352 RESID 59 (M): C 177.513 177.513 177.890 -0.377 RESID 59 (M): CA 58.765 58.765 58.948 -0.183 RESID 59 (M): CB 31.060 31.060 31.945 -0.885 RESID 59 (M): H 8.049 8.049 8.549 -0.500 RESID 60 (S): N 111.447 111.447 113.847 -2.400 RESID 60 (S): HA 4.066 4.066 4.157 -0.091 RESID 60 (S): C 175.986 175.986 176.505 -0.519 RESID 60 (S): CA 61.416 61.416 60.971 0.445 RESID 60 (S): CB 62.945 62.945 62.526 0.418 RESID 60 (S): H 7.839 7.839 8.218 -0.379 RESID 61 (N): N 117.559 117.559 119.156 -1.597 RESID 61 (N): HA 4.350 4.350 4.589 -0.239 RESID 61 (N): C 176.377 176.377 176.856 -0.479 RESID 61 (N): CA 55.003 55.003 55.406 -0.403 RESID 61 (N): CB 38.873 38.873 38.683 0.190 RESID 61 (N): H 7.615 7.615 7.829 -0.214 RESID 62 (L): N 117.926 117.926 117.259 0.667 RESID 62 (L): HA 4.028 4.028 4.305 -0.277 RESID 62 (L): C 178.394 178.394 177.468 0.926 RESID 62 (L): CA 56.997 56.997 55.892 1.105 RESID 62 (L): CB 43.402 43.402 42.506 0.896 RESID 62 (L): H 7.719 7.719 7.686 0.033 RESID 63 (D): N 115.899 115.899 120.124 -4.225 RESID 63 (D): HA 4.568 4.568 4.415 0.153 RESID 63 (D): C 176.866 176.866 176.593 0.273 RESID 63 (D): CA 52.740 52.740 54.304 -1.564 RESID 63 (D): CB 39.486 39.486 40.022 -0.536 RESID 63 (D): H 7.707 7.707 8.379 -0.672 RESID 64 (S): N 121.158 121.158 123.173 -2.015 RESID 64 (S): HA 4.080 4.080 4.280 -0.200 RESID 64 (S): C 175.780 175.780 175.380 0.400 RESID 64 (S): CA 60.698 60.698 60.298 0.400 RESID 64 (S): CB 63.034 63.034 63.460 -0.426 RESID 64 (S): H 8.034 8.034 8.306 -0.272 RESID 65 (N): N 115.443 115.443 117.552 -2.109 RESID 65 (N): HA 4.664 4.664 4.674 -0.010 RESID 65 (N): C 174.775 174.775 175.230 -0.455 RESID 65 (N): CA 51.999 51.999 53.740 -1.741 RESID 65 (N): CB 37.171 37.171 39.576 -2.405 RESID 65 (N): H 8.055 8.055 8.002 0.053 RESID 66 (R): N 114.242 114.242 118.034 -3.792 RESID 66 (R): HA 3.927 3.927 4.180 -0.253 RESID 66 (R): C 175.354 175.354 174.826 0.528 RESID 66 (R): CA 57.159 57.159 56.935 0.224 RESID 66 (R): CB 26.853 26.853 27.301 -0.448 RESID 66 (R): H 7.560 7.560 8.599 -1.039 RESID 67 (D): N 118.260 118.260 120.192 -1.932 RESID 67 (D): HA 4.602 4.602 4.788 -0.186 RESID 67 (D): C 177.143 177.143 176.565 0.578 RESID 67 (D): CA 53.019 53.019 53.583 -0.564 RESID 67 (D): CB 40.704 40.704 42.223 -1.519 RESID 67 (D): H 8.406 8.406 8.864 -0.458 RESID 68 (N): N 115.091 115.091 115.029 0.062 RESID 68 (N): HA 3.979 3.979 4.291 -0.312 RESID 68 (N): C 173.046 173.046 173.085 -0.039 RESID 68 (N): CA 55.337 55.337 55.014 0.323 RESID 68 (N): CB 37.890 37.890 37.817 0.073 RESID 68 (N): H 10.021 10.021 9.126 0.895 RESID 69 (E): N 115.671 115.671 117.086 -1.415 RESID 69 (E): HA 4.698 4.698 5.142 -0.444 RESID 69 (E): C 175.335 175.335 175.465 -0.130 RESID 69 (E): CA 54.871 54.871 54.855 0.016 RESID 69 (E): CB 35.633 35.633 33.088 2.545 RESID 69 (E): H 7.724 7.724 7.846 -0.122 RESID 70 (V): N 124.606 124.606 125.597 -0.991 RESID 70 (V): HA 5.135 5.135 4.172 0.963 RESID 70 (V): C 175.876 175.876 175.953 -0.077 RESID 70 (V): CA 61.142 61.142 62.003 -0.861 RESID 70 (V): CB 33.557 33.557 32.017 1.540 RESID 70 (V): H 9.814 9.814 8.694 1.120 RESID 71 (D): N 127.612 127.612 128.586 -0.974 RESID 71 (D): HA 5.025 5.025 5.171 -0.146 RESID 71 (D): C 175.018 175.018 176.927 -1.909 RESID 71 (D): CA 52.561 52.561 53.827 -1.266 RESID 71 (D): CB 41.979 41.979 42.488 -0.509 RESID 71 (D): H 8.896 8.896 8.490 0.406 RESID 72 (F): N 117.738 117.738 119.975 -2.237 RESID 72 (F): C 177.390 177.390 177.051 0.339 RESID 72 (F): CA 63.026 63.026 61.174 1.852 RESID 72 (F): CB 39.228 39.228 38.938 0.290 RESID 72 (F): H 8.993 8.993 8.261 0.732 RESID 73 (Q): N 120.479 120.479 119.315 1.164 RESID 73 (Q): HA 3.804 3.804 3.732 0.072 RESID 73 (Q): C 178.583 178.583 177.925 0.658 RESID 73 (Q): CA 60.060 60.060 59.350 0.710 RESID 73 (Q): CB 27.828 27.828 28.393 -0.565 RESID 73 (Q): H 8.246 8.246 8.920 -0.674 RESID 74 (E): N 120.179 120.179 118.710 1.469 RESID 74 (E): HA 3.844 3.844 4.053 -0.209 RESID 74 (E): C 180.584 180.584 179.219 1.365 RESID 74 (E): CA 59.013 59.013 58.543 0.470 RESID 74 (E): CB 30.406 30.406 29.191 1.215 RESID 74 (E): H 8.782 8.782 9.049 -0.267 RESID 75 (Y): N 122.109 122.109 121.735 0.374 RESID 75 (Y): HA 4.012 4.012 4.293 -0.281 RESID 75 (Y): C 175.383 175.383 177.282 -1.899 RESID 75 (Y): CA 60.223 60.223 61.058 -0.835 RESID 75 (Y): CB 38.790 38.790 38.240 0.549 RESID 75 (Y): H 8.619 8.619 8.225 0.394 RESID 76 (S): N 117.790 117.790 116.508 1.282 RESID 76 (S): HA 3.326 3.326 3.701 -0.375 RESID 76 (S): C 176.930 176.930 176.553 0.377 RESID 76 (S): CA 62.377 62.377 62.103 0.274 RESID 76 (S): CB 62.573 62.573 62.378 0.195 RESID 76 (S): H 8.654 8.654 7.958 0.696 RESID 77 (V): N 123.033 123.033 123.305 -0.272 RESID 77 (V): HA 3.579 3.579 3.699 -0.120 RESID 77 (V): C 178.969 178.969 177.769 1.200 RESID 77 (V): CA 66.096 66.096 65.999 0.097 RESID 77 (V): CB 31.977 31.977 31.556 0.421 RESID 77 (V): H 7.844 7.844 8.360 -0.516 RESID 78 (F): N 121.473 121.473 122.094 -0.621 RESID 78 (F): HA 4.348 4.348 4.168 0.180 RESID 78 (F): C 177.726 177.726 177.026 0.700 RESID 78 (F): CA 59.329 59.329 60.060 -0.731 RESID 78 (F): CB 38.544 38.544 38.645 -0.101 RESID 78 (F): H 7.439 7.439 7.649 -0.210 RESID 79 (L): N 118.574 118.574 117.858 0.716 RESID 79 (L): HA 3.230 3.230 3.070 0.160 RESID 79 (L): C 178.837 178.837 178.909 -0.072 RESID 79 (L): CA 57.730 57.730 57.703 0.027 RESID 79 (L): CB 40.452 40.452 40.905 -0.453 RESID 79 (L): H 8.298 8.298 7.876 0.422 RESID 80 (S): N 112.827 112.827 114.815 -1.988 RESID 80 (S): HA 3.978 3.978 4.022 -0.044 RESID 80 (S): C 175.796 175.796 176.860 -1.064 RESID 80 (S): CA 62.278 62.278 61.794 0.484 RESID 80 (S): CB 63.148 63.148 62.777 0.371 RESID 80 (S): H 7.728 7.728 8.367 -0.639 RESID 81 (S): N 117.584 117.584 118.969 -1.385 RESID 81 (S): HA 4.151 4.151 4.218 -0.067 RESID 81 (S): C 176.761 176.761 176.826 -0.065 RESID 81 (S): CA 61.673 61.673 61.297 0.376 RESID 81 (S): CB 62.441 62.441 62.502 -0.061 RESID 81 (S): H 7.703 7.703 8.064 -0.361 RESID 82 (I): N 122.194 122.194 123.412 -1.218 RESID 82 (I): HA 3.648 3.648 3.606 0.042 RESID 82 (I): C 178.743 178.743 177.950 0.793 RESID 82 (I): CA 64.149 64.149 65.112 -0.963 RESID 82 (I): CB 36.725 36.725 36.987 -0.262 RESID 82 (I): H 7.490 7.490 8.089 -0.599 RESID 83 (A): N 123.288 123.288 123.222 0.066 RESID 83 (A): HA 3.814 3.814 4.012 -0.198 RESID 83 (A): C 179.019 179.019 179.619 -0.600 RESID 83 (A): CA 55.527 55.527 54.911 0.616 RESID 83 (A): CB 17.649 17.649 18.871 -1.222 RESID 83 (A): H 8.190 8.190 7.893 0.297 RESID 84 (M): N 114.549 114.549 116.166 -1.617 RESID 84 (M): HA 4.660 4.660 4.292 0.368 RESID 84 (M): C 174.776 174.776 178.134 -3.358 RESID 84 (M): CA 58.603 58.603 57.646 0.957 RESID 84 (M): CB 37.147 37.147 32.193 4.954 RESID 84 (M): H 8.060 8.060 8.537 -0.477 RESID 85 (M): N 114.638 114.638 121.456 -6.818 RESID 85 (M): HA 4.079 4.079 4.710 -0.631 RESID 85 (M): C 178.153 178.153 178.212 -0.059 RESID 85 (M): CA 58.444 58.444 58.207 0.237 RESID 85 (M): CB 32.523 32.523 32.713 -0.190 RESID 85 (M): H 8.097 8.097 8.310 -0.213 RESID 86 (S): N 114.719 114.719 115.617 -0.898 RESID 86 (S): HA 4.184 4.184 4.245 -0.061 RESID 86 (S): C 176.656 176.656 177.284 -0.628 RESID 86 (S): CA 60.867 60.867 61.717 -0.850 RESID 86 (S): CB 63.250 63.250 62.497 0.753 RESID 86 (S): H 8.119 8.119 8.772 -0.653 RESID 87 (N): N 119.754 119.754 121.405 -1.651 RESID 87 (N): HA 4.578 4.578 4.609 -0.031 RESID 87 (N): C 176.062 176.062 177.451 -1.389 RESID 87 (N): CA 56.176 56.176 56.347 -0.171 RESID 87 (N): CB 38.748 38.748 38.821 -0.073 RESID 87 (N): H 8.328 8.328 7.966 0.362 RESID 88 (E): N 117.928 117.928 120.505 -2.577 RESID 88 (E): HA 3.739 3.739 3.952 -0.213 RESID 88 (E): C 177.870 177.870 178.311 -0.441 RESID 88 (E): CA 58.932 58.932 59.477 -0.545 RESID 88 (E): CB 29.281 29.281 29.602 -0.321 RESID 88 (E): H 7.747 7.747 8.458 -0.711 RESID 89 (F): N 116.133 116.133 118.681 -2.548 RESID 89 (F): HA 4.169 4.169 4.268 -0.099 RESID 89 (F): C 176.404 176.404 176.850 -0.446 RESID 89 (F): CA 59.056 59.056 60.149 -1.093 RESID 89 (F): CB 38.842 38.842 39.372 -0.530 RESID 89 (F): H 7.465 7.465 7.819 -0.354 RESID 90 (F): N 119.130 119.130 119.959 -0.829 RESID 90 (F): HA 4.055 4.055 4.174 -0.119 RESID 90 (F): C 176.420 176.420 176.519 -0.099 RESID 90 (F): CA 59.770 59.770 60.412 -0.642 RESID 90 (F): CB 39.313 39.313 39.405 -0.092 RESID 90 (F): H 7.537 7.537 7.718 -0.181 RESID 91 (E): N 118.971 118.971 117.698 1.273 RESID 91 (E): HA 3.740 3.740 4.275 -0.535 RESID 91 (E): C 176.491 176.491 177.539 -1.048 RESID 91 (E): CA 57.231 57.231 56.990 0.241 RESID 91 (E): CB 30.048 30.048 29.966 0.082 RESID 91 (E): H 7.938 7.938 8.203 -0.265 RESID 92 (G): N 105.912 105.912 105.855 0.057 RESID 92 (G): C 173.288 173.288 173.917 -0.629 RESID 92 (G): CA 45.064 45.064 45.028 0.036 RESID 92 (G): H 7.201 7.201 7.636 -0.434 RESID 93 (F): N 118.877 118.877 119.763 -0.886 RESID 93 (F): C 174.128 174.128 173.308 0.820 RESID 93 (F): CA 56.209 56.209 55.979 0.230 RESID 93 (F): CB 38.770 38.770 41.114 -2.344 RESID 93 (F): H 7.844 7.844 7.637 0.207 RESID 94 (P): HA 4.206 4.206 4.444 -0.238 RESID 94 (P): C 176.669 176.669 175.345 1.324 RESID 94 (P): CA 63.701 63.701 62.935 0.766 RESID 94 (P): CB 31.836 31.836 30.373 1.463 RESID 95 (D): N 118.031 118.031 121.070 -3.039 RESID 95 (D): HA 4.407 4.407 4.626 -0.219 RESID 95 (D): C 176.139 176.139 177.250 -1.111 RESID 95 (D): CA 54.481 54.481 55.918 -1.437 RESID 95 (D): CB 41.021 41.021 41.804 -0.783 RESID 95 (D): H 8.144 8.144 8.583 -0.439 RESID 96 (K): N 119.472 119.472 117.367 2.105 RESID 96 (K): HA 4.137 4.137 4.415 -0.278 RESID 96 (K): C 176.212 176.212 176.274 -0.062 RESID 96 (K): CA 56.179 56.179 56.409 -0.230 RESID 96 (K): CB 32.783 32.783 32.048 0.735 RESID 96 (K): H 7.980 7.980 8.366 -0.386 RESID 97 (Q): N 120.185 120.185 120.311 -0.126 RESID 97 (Q): HA 4.421 4.421 4.650 -0.229 RESID 97 (Q): C 173.700 173.700 174.010 -0.310 RESID 97 (Q): CA 53.803 53.803 52.733 1.070 RESID 97 (Q): CB 28.732 28.732 28.772 -0.040 RESID 97 (Q): H 8.007 8.007 7.407 0.600 RESID 98 (P): HA 4.243 4.243 4.687 -0.444 RESID 98 (P): C 176.605 176.605 177.223 -0.618 RESID 98 (P): CA 63.014 63.014 62.546 0.468 RESID 98 (P): CB 31.937 31.937 32.146 -0.209 RESID 99 (R): N 120.677 120.677 122.506 -1.829 RESID 99 (R): HA 4.145 4.145 4.081 0.064 RESID 99 (R): C 176.053 176.053 176.268 -0.215 RESID 99 (R): CA 55.972 55.972 57.690 -1.718 RESID 99 (R): CB 30.894 30.894 29.498 1.396 RESID 99 (R): H 8.254 8.254 8.522 -0.268 RESID 100 (K): N 122.775 122.775 120.044 2.731 RESID 100 (K): HA 4.144 4.144 4.588 -0.444 RESID 100 (K): C 175.376 175.376 175.842 -0.466 RESID 100 (K): CA 56.396 56.396 55.610 0.786 RESID 100 (K): CB 33.289 33.289 32.311 0.978 RESID 100 (K): H 8.230 8.230 8.428 -0.198 N HA C CA CB H RESID 3 (S): 0.511 ----- -1.529 -1.328 1.810 1.799 RESID 4 (P): ----- ----- 1.703 0.169 0.308 ----- RESID 5 (L): -0.512 0.069 -0.604 -0.716 0.852 0.878 RESID 6 (E): 0.552 -0.348 0.964 1.003 0.649 0.224 RESID 7 (K): -0.623 -0.189 0.031 1.342 0.349 0.464 RESID 8 (A): 0.154 -0.243 0.072 0.725 0.223 0.012 RESID 9 (L): 0.378 0.044 0.408 0.740 0.576 0.250 RESID 10 (D): -1.172 -0.042 1.334 0.591 -0.143 -0.014 RESID 11 (V): 1.097 -0.131 1.922 0.597 0.690 0.454 RESID 12 (M): 2.776 -0.557 0.478 2.405 0.936 0.655 RESID 13 (V): -1.248 0.364 -0.676 -0.011 2.907 0.258 RESID 14 (S): -0.055 -0.419 1.490 0.421 -0.673 1.252 RESID 15 (T): -3.151 0.143 -1.485 0.379 -0.906 0.384 RESID 16 (F): -3.900 -0.539 -0.622 0.332 0.038 -1.298 RESID 17 (H): -3.532 0.580 0.217 -0.879 0.361 -0.929 RESID 18 (K): 1.711 -0.286 -0.943 -0.205 -0.132 0.019 RESID 19 (Y): -4.721 -0.158 -1.653 -1.235 1.527 -0.970 RESID 20 (S): -1.466 -0.746 0.891 1.186 -1.659 0.067 RESID 21 (G): 1.747 ----- -0.770 0.991 ----- -0.098 RESID 22 (K): 2.210 -0.501 1.123 2.912 -0.502 -0.489 RESID 23 (E): -1.945 0.018 0.926 -0.738 2.658 1.419 RESID 24 (G): -0.843 ----- -0.657 1.093 ----- 0.471 RESID 25 (D): 2.832 -0.430 3.216 1.486 0.192 -0.042 RESID 26 (K): 14.855 -0.275 1.787 1.098 -1.637 1.101 RESID 27 (F): 2.572 -0.554 -1.545 -0.239 -0.798 1.367 RESID 28 (K): -5.268 -0.309 -0.699 -0.043 1.431 -0.655 RESID 29 (L): 0.345 0.436 -0.324 -1.012 1.101 0.435 RESID 30 (N): 0.843 -0.495 -1.589 -1.182 -2.212 1.205 RESID 31 (K): -6.408 0.052 -0.504 0.070 0.110 -0.324 RESID 32 (S): -0.598 -0.023 1.151 -0.694 -0.022 -0.817 RESID 33 (E): 1.014 -0.494 -0.455 0.955 1.261 0.911 RESID 34 (L): -5.870 -0.060 -0.240 -0.936 -0.100 0.031 RESID 35 (K): -1.257 0.088 0.061 0.212 0.273 -0.415 RESID 36 (E): 0.079 -0.295 -2.653 0.802 -0.338 -0.025 RESID 37 (L): -1.322 -0.493 1.130 1.740 0.080 -0.387 RESID 38 (L): -2.316 -0.438 -1.429 0.077 1.349 -0.058 RESID 39 (T): -2.866 -0.432 -0.584 0.000 0.956 -0.711 RESID 40 (R): -4.238 -0.138 0.076 -0.317 0.456 0.049 RESID 41 (E): -4.743 0.400 0.815 -1.637 -0.448 -0.068 RESID 42 (L): -2.070 0.080 -0.048 0.460 1.882 -0.030 RESID 43 (P): ----- -0.167 1.478 -0.228 -1.206 ----- RESID 44 (S): 1.537 -0.137 -0.603 -0.417 -0.550 0.425 RESID 45 (F): -0.220 -0.149 -0.455 -0.508 0.602 -0.378 RESID 46 (L): 2.403 -0.486 -1.067 1.211 0.612 -0.010 RESID 47 (G): -4.663 ----- -0.634 -0.659 ----- -0.180 RESID 48 (K): 1.162 0.026 0.235 -0.675 -0.763 1.008 RESID 49 (R): 0.021 -0.076 1.324 -0.104 -1.645 0.178 RESID 50 (T): -3.720 -0.159 0.559 0.737 -1.067 0.028 RESID 51 (D): -3.362 -0.029 -0.197 -0.421 -1.006 0.274 RESID 52 (E): -2.147 -0.257 0.422 -0.623 -0.267 -0.495 RESID 53 (A): -0.420 -0.089 1.022 0.046 -0.149 -0.422 RESID 54 (A): -0.903 -0.125 1.154 0.265 0.234 0.147 RESID 55 (F): 0.175 -0.134 -1.062 -0.212 0.441 -0.298 RESID 56 (Q): -1.545 -0.220 0.228 -0.631 -0.536 -0.440 RESID 57 (K): -0.742 -0.204 -1.132 0.211 0.182 -0.662 RESID 58 (L): -2.063 -0.133 0.057 0.434 -0.157 -0.772 RESID 59 (M): -4.040 -0.352 -0.377 -0.183 -0.885 -0.500 RESID 60 (S): -2.400 -0.091 -0.519 0.445 0.418 -0.379 RESID 61 (N): -1.597 -0.239 -0.479 -0.403 0.190 -0.214 RESID 62 (L): 0.667 -0.277 0.926 1.105 0.896 0.033 RESID 63 (D): -4.225 0.153 0.273 -1.564 -0.536 -0.672 RESID 64 (S): -2.015 -0.200 0.400 0.400 -0.426 -0.272 RESID 65 (N): -2.109 -0.010 -0.455 -1.741 -2.405 0.053 RESID 66 (R): -3.792 -0.253 0.528 0.224 -0.448 -1.039 RESID 67 (D): -1.932 -0.186 0.578 -0.564 -1.519 -0.458 RESID 68 (N): 0.062 -0.312 -0.039 0.323 0.073 0.895 RESID 69 (E): -1.415 -0.444 -0.130 0.016 2.545 -0.122 RESID 70 (V): -0.991 0.963 -0.077 -0.861 1.540 1.120 RESID 71 (D): -0.974 -0.146 -1.909 -1.266 -0.509 0.406 RESID 72 (F): -2.237 ----- 0.339 1.852 0.290 0.732 RESID 73 (Q): 1.164 0.072 0.658 0.710 -0.565 -0.674 RESID 74 (E): 1.469 -0.209 1.365 0.470 1.215 -0.267 RESID 75 (Y): 0.374 -0.281 -1.899 -0.835 0.549 0.394 RESID 76 (S): 1.282 -0.375 0.377 0.274 0.195 0.696 RESID 77 (V): -0.272 -0.120 1.200 0.097 0.421 -0.516 RESID 78 (F): -0.621 0.180 0.700 -0.731 -0.101 -0.210 RESID 79 (L): 0.716 0.160 -0.072 0.027 -0.453 0.422 RESID 80 (S): -1.988 -0.044 -1.064 0.484 0.371 -0.639 RESID 81 (S): -1.385 -0.067 -0.065 0.376 -0.061 -0.361 RESID 82 (I): -1.218 0.042 0.793 -0.963 -0.262 -0.599 RESID 83 (A): 0.066 -0.198 -0.600 0.616 -1.222 0.297 RESID 84 (M): -1.617 0.368 -3.358 0.957 4.954 -0.477 RESID 85 (M): -6.818 -0.631 -0.059 0.237 -0.190 -0.213 RESID 86 (S): -0.898 -0.061 -0.628 -0.850 0.753 -0.653 RESID 87 (N): -1.651 -0.031 -1.389 -0.171 -0.073 0.362 RESID 88 (E): -2.577 -0.213 -0.441 -0.545 -0.321 -0.711 RESID 89 (F): -2.548 -0.099 -0.446 -1.093 -0.530 -0.354 RESID 90 (F): -0.829 -0.119 -0.099 -0.642 -0.092 -0.181 RESID 91 (E): 1.273 -0.535 -1.048 0.241 0.082 -0.265 RESID 92 (G): 0.057 ----- -0.629 0.036 ----- -0.434 RESID 93 (F): -0.886 ----- 0.820 0.230 -2.344 0.207 RESID 94 (P): ----- -0.238 1.324 0.766 1.463 ----- RESID 95 (D): -3.039 -0.219 -1.111 -1.437 -0.783 -0.439 RESID 96 (K): 2.105 -0.278 -0.062 -0.230 0.735 -0.386 RESID 97 (Q): -0.126 -0.229 -0.310 1.070 -0.040 0.600 RESID 98 (P): ----- -0.444 -0.618 0.468 -0.209 ----- RESID 99 (R): -1.829 0.064 -0.215 -1.718 1.396 -0.268 RESID 100 (K): 2.731 -0.444 -0.466 0.786 0.978 -0.198 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 94 Average Difference: 0.904 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 99 Average Difference: 0.143 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 99 Average Difference: 0.097 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 99 Average Difference: -0.055 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 95 Average Difference: -0.161 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 94 Average Difference: 0.005 +/- 0.603 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.647 -0.438 RESID 2 (A): C 173.983 173.983 177.366 -3.383 RESID 2 (A): CA 51.602 51.602 51.453 0.149 RESID 2 (A): CB 19.876 19.876 18.135 1.741 RESID 3 (S): N 121.630 121.630 120.659 0.971 RESID 3 (S): C 172.689 172.689 174.143 -1.454 RESID 3 (S): CA 56.943 56.943 58.699 -1.756 RESID 3 (S): CB 63.102 63.102 61.511 1.591 RESID 3 (S): H 9.907 9.907 7.921 1.986 RESID 4 (P): C 179.695 179.695 177.918 1.777 RESID 4 (P): CA 65.734 65.734 65.530 0.204 RESID 4 (P): CB 31.780 31.780 31.505 0.275 RESID 5 (L): N 118.522 118.522 118.594 -0.072 RESID 5 (L): HA 4.031 4.031 3.981 0.050 RESID 5 (L): C 177.968 177.968 178.389 -0.421 RESID 5 (L): CA 57.648 57.648 58.239 -0.591 RESID 5 (L): CB 42.635 42.635 41.790 0.845 RESID 5 (L): H 8.277 8.277 7.554 0.723 RESID 6 (E): N 118.997 118.997 118.117 0.880 RESID 6 (E): HA 3.696 3.696 4.025 -0.329 RESID 6 (E): C 180.177 180.177 179.408 0.769 RESID 6 (E): CA 60.339 60.339 59.252 1.087 RESID 6 (E): CB 29.834 29.834 28.978 0.856 RESID 6 (E): H 8.130 8.130 7.855 0.275 RESID 7 (K): N 117.838 117.838 118.159 -0.321 RESID 7 (K): HA 3.996 3.996 4.232 -0.236 RESID 7 (K): C 178.764 178.764 178.723 0.041 RESID 7 (K): CA 59.356 59.356 57.935 1.421 RESID 7 (K): CB 32.159 32.159 31.958 0.201 RESID 7 (K): H 8.341 8.341 7.714 0.627 RESID 8 (A): N 122.327 122.327 122.345 -0.018 RESID 8 (A): HA 3.979 3.979 4.228 -0.249 RESID 8 (A): C 179.482 179.482 179.439 0.043 RESID 8 (A): CA 55.168 55.168 54.433 0.735 RESID 8 (A): CB 18.294 18.294 18.053 0.241 RESID 8 (A): H 8.082 8.082 8.035 0.047 RESID 9 (L): N 118.212 118.212 118.384 -0.172 RESID 9 (L): HA 3.947 3.947 3.887 0.060 RESID 9 (L): C 178.844 178.844 178.620 0.224 RESID 9 (L): CA 58.209 58.209 57.620 0.589 RESID 9 (L): CB 41.616 41.616 41.011 0.605 RESID 9 (L): H 8.042 8.042 7.852 0.190 RESID 10 (D): N 117.997 117.997 119.410 -1.413 RESID 10 (D): HA 4.387 4.387 4.422 -0.035 RESID 10 (D): C 179.582 179.582 178.371 1.211 RESID 10 (D): CA 57.770 57.770 57.235 0.535 RESID 10 (D): CB 40.994 40.994 41.253 -0.259 RESID 10 (D): H 7.587 7.587 7.672 -0.085 RESID 11 (V): N 120.702 120.702 119.932 0.770 RESID 11 (V): HA 3.737 3.737 3.872 -0.135 RESID 11 (V): C 180.061 180.061 178.010 2.051 RESID 11 (V): CA 66.144 66.144 65.681 0.463 RESID 11 (V): CB 31.626 31.626 31.581 0.045 RESID 11 (V): H 8.099 8.099 7.724 0.375 RESID 12 (M): N 123.185 123.185 120.775 2.410 RESID 12 (M): HA 3.921 3.921 4.349 -0.428 RESID 12 (M): C 178.871 178.871 177.965 0.906 RESID 12 (M): CA 60.784 60.784 58.437 2.347 RESID 12 (M): CB 32.579 32.579 31.698 0.881 RESID 12 (M): H 8.454 8.454 7.844 0.610 RESID 13 (V): N 118.900 118.900 119.600 -0.700 RESID 13 (V): HA 3.925 3.925 3.873 0.052 RESID 13 (V): C 177.712 177.712 178.382 -0.670 RESID 13 (V): CA 66.680 66.680 66.690 -0.010 RESID 13 (V): CB 33.247 33.247 30.444 2.803 RESID 13 (V): H 8.117 8.117 7.802 0.315 RESID 14 (S): N 114.675 114.675 116.084 -1.409 RESID 14 (S): HA 3.966 3.966 4.135 -0.169 RESID 14 (S): C 178.306 178.306 176.759 1.547 RESID 14 (S): CA 61.937 61.937 61.034 0.903 RESID 14 (S): CB 62.474 62.474 63.159 -0.685 RESID 14 (S): H 8.935 8.935 7.688 1.247 RESID 15 (T): N 117.582 117.582 119.513 -1.931 RESID 15 (T): HA 4.190 4.190 3.977 0.213 RESID 15 (T): C 174.459 174.459 175.966 -1.507 RESID 15 (T): CA 67.683 67.683 66.983 0.700 RESID 15 (T): CB 68.187 68.187 68.701 -0.514 RESID 15 (T): H 8.543 8.543 8.289 0.254 RESID 16 (F): N 118.606 118.606 121.850 -3.244 RESID 16 (F): HA 3.369 3.369 3.771 -0.402 RESID 16 (F): C 176.480 176.480 176.743 -0.263 RESID 16 (F): CA 62.481 62.481 61.843 0.638 RESID 16 (F): CB 39.236 39.236 38.878 0.358 RESID 16 (F): H 6.809 6.809 8.424 -1.615 RESID 17 (H): N 114.536 114.536 117.388 -2.852 RESID 17 (H): HA 4.726 4.726 4.434 0.292 RESID 17 (H): C 177.124 177.124 177.725 -0.601 RESID 17 (H): CA 57.727 57.727 56.987 0.740 RESID 17 (H): CB 30.148 30.148 29.285 0.863 RESID 17 (H): H 6.955 6.955 8.050 -1.095 RESID 18 (K): N 120.739 120.739 119.615 1.124 RESID 18 (K): HA 3.718 3.718 4.036 -0.318 RESID 18 (K): C 177.006 177.006 177.467 -0.461 RESID 18 (K): CA 58.868 58.868 58.709 0.159 RESID 18 (K): CB 32.114 32.114 32.202 -0.088 RESID 18 (K): H 7.820 7.820 7.442 0.378 RESID 19 (Y): N 112.545 112.545 116.805 -4.260 RESID 19 (Y): HA 4.139 4.139 4.285 -0.146 RESID 19 (Y): C 176.218 176.218 177.367 -1.149 RESID 19 (Y): CA 59.898 59.898 60.334 -0.436 RESID 19 (Y): CB 40.457 40.457 39.410 1.046 RESID 19 (Y): H 6.730 6.730 7.691 -0.961 RESID 20 (S): N 113.404 113.404 114.250 -0.846 RESID 20 (S): HA 3.385 3.385 4.466 -1.081 RESID 20 (S): C 176.961 176.961 176.240 0.721 RESID 20 (S): CA 61.866 61.866 59.968 1.898 RESID 20 (S): CB 60.904 60.904 62.769 -1.865 RESID 20 (S): H 8.493 8.493 8.129 0.364 RESID 21 (G): N 109.001 109.001 108.317 0.684 RESID 21 (G): C 173.502 173.502 174.309 -0.807 RESID 21 (G): CA 45.539 45.539 44.580 0.959 RESID 21 (G): H 7.512 7.512 7.572 -0.060 RESID 22 (K): N 120.754 120.754 118.577 2.177 RESID 22 (K): HA 3.795 3.795 4.378 -0.583 RESID 22 (K): C 177.354 177.354 176.665 0.689 RESID 22 (K): CA 60.007 60.007 56.232 3.775 RESID 22 (K): CB 32.983 32.983 34.369 -1.386 RESID 22 (K): H 6.958 6.958 7.933 -0.975 RESID 23 (E): N 115.305 115.305 120.095 -4.790 RESID 23 (E): HA 4.458 4.458 4.418 0.040 RESID 23 (E): C 176.733 176.733 176.202 0.531 RESID 23 (E): CA 54.435 54.435 55.967 -1.532 RESID 23 (E): CB 34.354 34.354 32.406 1.948 RESID 23 (E): H 9.425 9.425 8.740 0.685 RESID 24 (G): N 112.542 112.542 115.700 -3.158 RESID 24 (G): C 173.486 173.486 174.082 -0.596 RESID 24 (G): CA 46.342 46.342 46.398 -0.056 RESID 24 (G): H 8.879 8.879 8.635 0.244 RESID 25 (D): N 125.117 125.117 121.221 3.896 RESID 25 (D): HA 4.283 4.283 4.892 -0.609 RESID 25 (D): C 179.177 179.177 175.917 3.260 RESID 25 (D): CA 55.114 55.114 53.147 1.968 RESID 25 (D): CB 41.736 41.736 42.246 -0.510 RESID 25 (D): H 8.423 8.423 7.877 0.546 RESID 26 (K): N 131.175 131.175 117.627 13.548 RESID 26 (K): HA 4.196 4.196 4.537 -0.341 RESID 26 (K): C 176.638 176.638 176.252 0.386 RESID 26 (K): CA 57.968 57.968 57.123 0.845 RESID 26 (K): CB 31.223 31.223 33.495 -2.272 RESID 26 (K): H 9.247 9.247 8.486 0.761 RESID 27 (F): N 118.593 118.593 119.007 -0.414 RESID 27 (F): HA 4.699 4.699 5.252 -0.553 RESID 27 (F): C 173.452 173.452 174.666 -1.214 RESID 27 (F): CA 56.032 56.032 58.297 -2.265 RESID 27 (F): CB 39.091 39.091 40.868 -1.777 RESID 27 (F): H 9.335 9.335 9.299 0.036 RESID 28 (K): N 113.854 113.854 118.804 -4.950 RESID 28 (K): HA 5.004 5.004 5.216 -0.212 RESID 28 (K): C 174.468 174.468 175.222 -0.754 RESID 28 (K): CA 55.287 55.287 54.937 0.350 RESID 28 (K): CB 39.018 39.018 37.458 1.560 RESID 28 (K): H 6.985 6.985 7.496 -0.511 RESID 29 (L): N 124.858 124.858 124.453 0.405 RESID 29 (L): HA 5.013 5.013 4.904 0.109 RESID 29 (L): C 175.791 175.791 176.712 -0.921 RESID 29 (L): CA 52.599 52.599 53.227 -0.628 RESID 29 (L): CB 43.557 43.557 42.145 1.412 RESID 29 (L): H 9.454 9.454 9.001 0.453 RESID 30 (N): N 122.896 122.896 122.545 0.351 RESID 30 (N): HA 4.578 4.578 5.079 -0.501 RESID 30 (N): C 174.969 174.969 176.653 -1.684 RESID 30 (N): CA 51.098 51.098 52.221 -1.123 RESID 30 (N): CB 37.358 37.358 39.519 -2.161 RESID 30 (N): H 9.560 9.560 8.114 1.446 RESID 31 (K): N 115.136 115.136 120.006 -4.870 RESID 31 (K): HA 3.870 3.870 3.905 -0.035 RESID 31 (K): C 177.992 177.992 178.587 -0.595 RESID 31 (K): CA 61.035 61.035 60.730 0.305 RESID 31 (K): CB 32.205 32.205 32.004 0.201 RESID 31 (K): H 8.204 8.204 8.817 -0.613 RESID 32 (S): N 113.755 113.755 115.152 -1.397 RESID 32 (S): HA 3.939 3.939 4.043 -0.104 RESID 32 (S): C 177.484 177.484 176.387 1.097 RESID 32 (S): CA 61.374 61.374 61.672 -0.298 RESID 32 (S): CB 62.733 62.733 62.770 -0.037 RESID 32 (S): H 7.575 7.575 8.340 -0.765 RESID 33 (E): N 122.657 122.657 121.761 0.896 RESID 33 (E): HA 3.913 3.913 4.094 -0.181 RESID 33 (E): C 178.560 178.560 178.904 -0.344 RESID 33 (E): CA 58.842 58.842 59.033 -0.192 RESID 33 (E): CB 31.199 31.199 29.838 1.361 RESID 33 (E): H 8.608 8.608 7.588 1.020 RESID 34 (L): N 117.375 117.375 117.693 -0.318 RESID 34 (L): HA 3.805 3.805 4.119 -0.314 RESID 34 (L): C 177.693 177.693 178.723 -1.030 RESID 34 (L): CA 57.776 57.776 57.464 0.312 RESID 34 (L): CB 41.697 41.697 40.449 1.248 RESID 34 (L): H 8.859 8.859 8.540 0.319 RESID 35 (K): N 117.418 117.418 121.214 -3.796 RESID 35 (K): HA 3.526 3.526 3.293 0.233 RESID 35 (K): C 179.129 179.129 178.708 0.421 RESID 35 (K): CA 60.166 60.166 60.547 -0.381 RESID 35 (K): CB 31.759 31.759 31.660 0.099 RESID 35 (K): H 7.901 7.901 8.273 -0.372 RESID 36 (E): N 120.491 120.491 119.661 0.830 RESID 36 (E): HA 3.719 3.719 4.069 -0.350 RESID 36 (E): C 176.354 176.354 179.412 -3.058 RESID 36 (E): CA 59.969 59.969 59.122 0.847 RESID 36 (E): CB 29.393 29.393 29.746 -0.353 RESID 36 (E): H 7.619 7.619 7.545 0.074 RESID 37 (L): N 120.058 120.058 121.265 -1.207 RESID 37 (L): HA 2.425 2.425 3.147 -0.722 RESID 37 (L): C 179.412 179.412 178.452 0.960 RESID 37 (L): CA 59.437 59.437 57.935 1.502 RESID 37 (L): CB 41.804 41.804 41.689 0.115 RESID 37 (L): H 7.762 7.762 8.445 -0.683 RESID 38 (L): N 116.987 116.987 119.091 -2.104 RESID 38 (L): HA 3.665 3.665 4.116 -0.451 RESID 38 (L): C 178.279 178.279 179.720 -1.441 RESID 38 (L): CA 58.678 58.678 58.367 0.311 RESID 38 (L): CB 42.314 42.314 41.042 1.272 RESID 38 (L): H 8.532 8.532 8.535 -0.003 RESID 39 (T): N 108.650 108.650 110.553 -1.903 RESID 39 (T): HA 3.693 3.693 4.060 -0.367 RESID 39 (T): C 176.231 176.231 176.870 -0.639 RESID 39 (T): CA 65.997 65.997 65.925 0.072 RESID 39 (T): CB 69.618 69.618 68.859 0.758 RESID 39 (T): H 7.883 7.883 8.718 -0.835 RESID 40 (R): N 115.482 115.482 119.471 -3.989 RESID 40 (R): HA 4.152 4.152 4.343 -0.191 RESID 40 (R): C 178.520 178.520 178.205 0.315 RESID 40 (R): CA 58.035 58.035 58.079 -0.044 RESID 40 (R): CB 31.245 31.245 30.878 0.367 RESID 40 (R): H 8.015 8.015 7.985 0.030 RESID 41 (E): N 112.106 112.106 117.170 -5.064 RESID 41 (E): HA 4.834 4.834 4.399 0.435 RESID 41 (E): C 177.856 177.856 176.992 0.864 RESID 41 (E): CA 55.198 55.198 56.758 -1.560 RESID 41 (E): CB 30.321 30.321 30.774 -0.453 RESID 41 (E): H 8.463 8.463 8.522 -0.059 RESID 42 (L): N 119.287 119.287 121.369 -2.082 RESID 42 (L): HA 5.052 5.052 4.952 0.100 RESID 42 (L): C 174.457 174.457 174.518 -0.061 RESID 42 (L): CA 52.838 52.838 52.377 0.461 RESID 42 (L): CB 44.083 44.083 42.118 1.965 RESID 42 (L): H 7.688 7.688 7.681 0.007 RESID 43 (P): HA 4.204 4.204 4.360 -0.156 RESID 43 (P): C 179.969 179.969 178.423 1.546 RESID 43 (P): CA 65.689 65.689 65.823 -0.133 RESID 43 (P): CB 30.827 30.827 31.972 -1.145 RESID 44 (S): N 114.352 114.352 113.066 1.286 RESID 44 (S): HA 4.093 4.093 4.223 -0.130 RESID 44 (S): C 175.709 175.709 176.274 -0.565 RESID 44 (S): CA 60.793 60.793 60.893 -0.100 RESID 44 (S): CB 62.400 62.400 62.821 -0.421 RESID 44 (S): H 8.674 8.674 8.256 0.418 RESID 45 (F): N 121.558 121.558 121.447 0.111 RESID 45 (F): HA 4.152 4.152 4.136 0.016 RESID 45 (F): C 176.441 176.441 177.175 -0.734 RESID 45 (F): CA 60.334 60.334 61.138 -0.804 RESID 45 (F): CB 39.789 39.789 39.083 0.706 RESID 45 (F): H 7.952 7.952 8.358 -0.406 RESID 46 (L): N 117.590 117.590 115.830 1.760 RESID 46 (L): HA 3.836 3.836 4.293 -0.457 RESID 46 (L): C 178.236 178.236 179.360 -1.124 RESID 46 (L): CA 56.144 56.144 54.780 1.364 RESID 46 (L): CB 42.516 42.516 41.636 0.880 RESID 46 (L): H 7.906 7.906 7.859 0.047 RESID 47 (G): N 104.817 104.817 110.014 -5.197 RESID 47 (G): C 174.665 174.665 175.793 -1.128 RESID 47 (G): CA 45.985 45.985 46.791 -0.805 RESID 47 (G): H 7.646 7.646 7.686 -0.040 RESID 48 (K): N 120.422 120.422 119.058 1.364 RESID 48 (K): HA 4.152 4.152 4.162 -0.010 RESID 48 (K): C 177.029 177.029 176.921 0.108 RESID 48 (K): CA 56.480 56.480 57.059 -0.579 RESID 48 (K): CB 32.252 32.252 32.791 -0.539 RESID 48 (K): H 8.400 8.400 7.449 0.951 RESID 49 (R): N 119.815 119.815 118.982 0.833 RESID 49 (R): HA 4.303 4.303 4.405 -0.102 RESID 49 (R): C 175.183 175.183 174.263 0.920 RESID 49 (R): CA 55.699 55.699 55.610 0.089 RESID 49 (R): CB 29.507 29.507 30.572 -1.065 RESID 49 (R): H 7.801 7.801 7.471 0.330 RESID 50 (T): N 110.525 110.525 114.525 -4.000 RESID 50 (T): HA 4.091 4.091 4.320 -0.229 RESID 50 (T): C 174.108 174.108 173.576 0.532 RESID 50 (T): CA 61.579 61.579 60.884 0.695 RESID 50 (T): CB 69.136 69.136 69.276 -0.140 RESID 50 (T): H 7.808 7.808 7.983 -0.175 RESID 51 (D): N 121.073 121.073 125.861 -4.788 RESID 51 (D): HA 4.560 4.560 4.849 -0.289 RESID 51 (D): C 175.715 175.715 176.226 -0.511 RESID 51 (D): CA 53.054 53.054 52.678 0.376 RESID 51 (D): CB 41.811 41.811 43.979 -2.168 RESID 51 (D): H 7.924 7.924 7.780 0.144 RESID 52 (E): N 120.418 120.418 121.170 -0.752 RESID 52 (E): HA 4.042 4.042 4.238 -0.196 RESID 52 (E): C 178.726 178.726 178.667 0.059 RESID 52 (E): CA 59.560 59.560 60.124 -0.564 RESID 52 (E): CB 29.384 29.384 29.790 -0.406 RESID 52 (E): H 8.515 8.515 8.911 -0.396 RESID 53 (A): N 120.807 120.807 122.555 -1.748 RESID 53 (A): HA 4.036 4.036 4.132 -0.096 RESID 53 (A): C 180.416 180.416 179.579 0.837 RESID 53 (A): CA 55.141 55.141 54.928 0.213 RESID 53 (A): CB 17.944 17.944 17.961 -0.017 RESID 53 (A): H 8.242 8.242 8.416 -0.174 RESID 54 (A): N 121.069 121.069 122.109 -1.040 RESID 54 (A): HA 3.927 3.927 4.103 -0.176 RESID 54 (A): C 180.846 180.846 179.647 1.199 RESID 54 (A): CA 54.977 54.977 54.715 0.262 RESID 54 (A): CB 18.337 18.337 18.049 0.288 RESID 54 (A): H 7.874 7.874 8.060 -0.186 RESID 55 (F): N 118.066 118.066 117.724 0.342 RESID 55 (F): HA 3.967 3.967 4.234 -0.267 RESID 55 (F): C 177.160 177.160 178.135 -0.975 RESID 55 (F): CA 62.029 62.029 62.094 -0.065 RESID 55 (F): CB 38.832 38.832 38.436 0.396 RESID 55 (F): H 8.013 8.013 7.989 0.024 RESID 56 (Q): N 118.474 118.474 120.317 -1.843 RESID 56 (Q): HA 3.740 3.740 3.946 -0.206 RESID 56 (Q): C 178.531 178.531 178.151 0.380 RESID 56 (Q): CA 58.832 58.832 59.513 -0.681 RESID 56 (Q): CB 27.854 27.854 28.472 -0.618 RESID 56 (Q): H 8.265 8.265 8.837 -0.572 RESID 57 (K): N 119.207 119.207 119.984 -0.777 RESID 57 (K): HA 3.853 3.853 4.051 -0.198 RESID 57 (K): C 178.458 178.458 179.354 -0.896 RESID 57 (K): CA 59.077 59.077 59.224 -0.147 RESID 57 (K): CB 32.134 32.134 31.908 0.226 RESID 57 (K): H 7.622 7.622 8.250 -0.628 RESID 58 (L): N 119.398 119.398 121.406 -2.008 RESID 58 (L): HA 3.905 3.905 3.961 -0.056 RESID 58 (L): C 178.444 178.444 178.355 0.089 RESID 58 (L): CA 58.121 58.121 58.004 0.117 RESID 58 (L): CB 41.654 41.654 41.674 -0.020 RESID 58 (L): H 7.504 7.504 8.394 -0.890 RESID 59 (M): N 116.434 116.434 119.932 -3.498 RESID 59 (M): HA 3.614 3.614 3.903 -0.289 RESID 59 (M): C 177.513 177.513 178.190 -0.677 RESID 59 (M): CA 58.765 58.765 59.399 -0.634 RESID 59 (M): CB 31.060 31.060 31.979 -0.919 RESID 59 (M): H 8.049 8.049 8.554 -0.505 RESID 60 (S): N 111.447 111.447 113.814 -2.367 RESID 60 (S): HA 4.066 4.066 4.200 -0.134 RESID 60 (S): C 175.986 175.986 176.900 -0.914 RESID 60 (S): CA 61.416 61.416 61.275 0.141 RESID 60 (S): CB 62.945 62.945 62.441 0.504 RESID 60 (S): H 7.839 7.839 8.342 -0.503 RESID 61 (N): N 117.559 117.559 119.686 -2.127 RESID 61 (N): HA 4.350 4.350 4.604 -0.254 RESID 61 (N): C 176.377 176.377 176.948 -0.571 RESID 61 (N): CA 55.003 55.003 55.330 -0.327 RESID 61 (N): CB 38.873 38.873 38.769 0.104 RESID 61 (N): H 7.615 7.615 8.033 -0.418 RESID 62 (L): N 117.926 117.926 117.500 0.426 RESID 62 (L): HA 4.028 4.028 4.267 -0.239 RESID 62 (L): C 178.394 178.394 177.787 0.607 RESID 62 (L): CA 56.997 56.997 56.383 0.614 RESID 62 (L): CB 43.402 43.402 42.218 1.184 RESID 62 (L): H 7.719 7.719 8.090 -0.371 RESID 63 (D): N 115.899 115.899 118.432 -2.533 RESID 63 (D): HA 4.568 4.568 4.923 -0.355 RESID 63 (D): C 176.866 176.866 177.013 -0.147 RESID 63 (D): CA 52.740 52.740 54.334 -1.594 RESID 63 (D): CB 39.486 39.486 40.272 -0.786 RESID 63 (D): H 7.707 7.707 8.203 -0.496 RESID 64 (S): N 121.158 121.158 122.395 -1.237 RESID 64 (S): HA 4.080 4.080 4.298 -0.218 RESID 64 (S): C 175.780 175.780 175.837 -0.057 RESID 64 (S): CA 60.698 60.698 60.456 0.242 RESID 64 (S): CB 63.034 63.034 63.205 -0.171 RESID 64 (S): H 8.034 8.034 8.738 -0.704 RESID 65 (N): N 115.443 115.443 118.725 -3.282 RESID 65 (N): HA 4.664 4.664 4.631 0.033 RESID 65 (N): C 174.775 174.775 175.288 -0.513 RESID 65 (N): CA 51.999 51.999 53.830 -1.831 RESID 65 (N): CB 37.171 37.171 38.785 -1.614 RESID 65 (N): H 8.055 8.055 8.012 0.043 RESID 66 (R): N 114.242 114.242 117.110 -2.868 RESID 66 (R): HA 3.927 3.927 4.420 -0.493 RESID 66 (R): C 175.354 175.354 175.509 -0.155 RESID 66 (R): CA 57.159 57.159 56.875 0.284 RESID 66 (R): CB 26.853 26.853 27.026 -0.173 RESID 66 (R): H 7.560 7.560 7.629 -0.069 RESID 67 (D): N 118.260 118.260 119.787 -1.527 RESID 67 (D): HA 4.602 4.602 4.712 -0.110 RESID 67 (D): C 177.143 177.143 176.203 0.940 RESID 67 (D): CA 53.019 53.019 53.281 -0.262 RESID 67 (D): CB 40.704 40.704 41.467 -0.763 RESID 67 (D): H 8.406 8.406 8.921 -0.515 RESID 68 (N): N 115.091 115.091 115.164 -0.073 RESID 68 (N): HA 3.979 3.979 4.432 -0.453 RESID 68 (N): C 173.046 173.046 173.427 -0.381 RESID 68 (N): CA 55.337 55.337 54.469 0.868 RESID 68 (N): CB 37.890 37.890 37.468 0.422 RESID 68 (N): H 10.021 10.021 8.977 1.044 RESID 69 (E): N 115.671 115.671 117.055 -1.384 RESID 69 (E): HA 4.698 4.698 4.920 -0.222 RESID 69 (E): C 175.335 175.335 175.300 0.035 RESID 69 (E): CA 54.871 54.871 54.908 -0.037 RESID 69 (E): CB 35.633 35.633 32.809 2.824 RESID 69 (E): H 7.724 7.724 7.682 0.042 RESID 70 (V): N 124.606 124.606 125.951 -1.345 RESID 70 (V): HA 5.135 5.135 4.309 0.826 RESID 70 (V): C 175.876 175.876 176.766 -0.890 RESID 70 (V): CA 61.142 61.142 62.530 -1.388 RESID 70 (V): CB 33.557 33.557 31.596 1.961 RESID 70 (V): H 9.814 9.814 8.788 1.026 RESID 71 (D): N 127.612 127.612 128.635 -1.023 RESID 71 (D): HA 5.025 5.025 5.388 -0.363 RESID 71 (D): C 175.018 175.018 177.667 -2.649 RESID 71 (D): CA 52.561 52.561 53.602 -1.041 RESID 71 (D): CB 41.979 41.979 42.961 -0.982 RESID 71 (D): H 8.896 8.896 9.322 -0.426 RESID 72 (F): N 117.738 117.738 118.560 -0.822 RESID 72 (F): C 177.390 177.390 177.757 -0.367 RESID 72 (F): CA 63.026 63.026 62.432 0.594 RESID 72 (F): CB 39.228 39.228 38.562 0.666 RESID 72 (F): H 8.993 8.993 8.335 0.658 RESID 73 (Q): N 120.479 120.479 118.331 2.148 RESID 73 (Q): HA 3.804 3.804 3.900 -0.096 RESID 73 (Q): C 178.583 178.583 177.958 0.625 RESID 73 (Q): CA 60.060 60.060 59.367 0.693 RESID 73 (Q): CB 27.828 27.828 28.767 -0.939 RESID 73 (Q): H 8.246 8.246 9.083 -0.837 RESID 74 (E): N 120.179 120.179 119.654 0.525 RESID 74 (E): HA 3.844 3.844 4.062 -0.218 RESID 74 (E): C 180.584 180.584 179.370 1.214 RESID 74 (E): CA 59.013 59.013 59.381 -0.368 RESID 74 (E): CB 30.406 30.406 29.554 0.852 RESID 74 (E): H 8.782 8.782 9.160 -0.378 RESID 75 (Y): N 122.109 122.109 120.730 1.379 RESID 75 (Y): HA 4.012 4.012 4.453 -0.441 RESID 75 (Y): C 175.383 175.383 177.309 -1.926 RESID 75 (Y): CA 60.223 60.223 60.348 -0.125 RESID 75 (Y): CB 38.790 38.790 38.781 0.009 RESID 75 (Y): H 8.619 8.619 8.511 0.108 RESID 76 (S): N 117.790 117.790 115.717 2.073 RESID 76 (S): HA 3.326 3.326 3.948 -0.622 RESID 76 (S): C 176.930 176.930 176.580 0.350 RESID 76 (S): CA 62.377 62.377 61.597 0.779 RESID 76 (S): CB 62.573 62.573 62.864 -0.291 RESID 76 (S): H 8.654 8.654 8.254 0.400 RESID 77 (V): N 123.033 123.033 121.437 1.596 RESID 77 (V): HA 3.579 3.579 3.732 -0.153 RESID 77 (V): C 178.969 178.969 177.689 1.280 RESID 77 (V): CA 66.096 66.096 66.007 0.089 RESID 77 (V): CB 31.977 31.977 30.771 1.206 RESID 77 (V): H 7.844 7.844 8.623 -0.779 RESID 78 (F): N 121.473 121.473 122.234 -0.761 RESID 78 (F): HA 4.348 4.348 4.076 0.272 RESID 78 (F): C 177.726 177.726 177.003 0.723 RESID 78 (F): CA 59.329 59.329 61.039 -1.710 RESID 78 (F): CB 38.544 38.544 38.426 0.118 RESID 78 (F): H 7.439 7.439 7.721 -0.282 RESID 79 (L): N 118.574 118.574 118.264 0.310 RESID 79 (L): HA 3.230 3.230 3.078 0.152 RESID 79 (L): C 178.837 178.837 178.880 -0.043 RESID 79 (L): CA 57.730 57.730 57.463 0.267 RESID 79 (L): CB 40.452 40.452 40.708 -0.256 RESID 79 (L): H 8.298 8.298 7.952 0.346 RESID 80 (S): N 112.827 112.827 115.016 -2.189 RESID 80 (S): HA 3.978 3.978 4.006 -0.028 RESID 80 (S): C 175.796 175.796 176.689 -0.893 RESID 80 (S): CA 62.278 62.278 61.697 0.582 RESID 80 (S): CB 63.148 63.148 62.655 0.493 RESID 80 (S): H 7.728 7.728 8.425 -0.697 RESID 81 (S): N 117.584 117.584 118.432 -0.848 RESID 81 (S): HA 4.151 4.151 4.179 -0.028 RESID 81 (S): C 176.761 176.761 176.929 -0.168 RESID 81 (S): CA 61.673 61.673 62.257 -0.584 RESID 81 (S): CB 62.441 62.441 62.922 -0.480 RESID 81 (S): H 7.703 7.703 8.178 -0.475 RESID 82 (I): N 122.194 122.194 122.248 -0.054 RESID 82 (I): HA 3.648 3.648 3.580 0.068 RESID 82 (I): C 178.743 178.743 178.041 0.702 RESID 82 (I): CA 64.149 64.149 65.613 -1.464 RESID 82 (I): CB 36.725 36.725 37.185 -0.460 RESID 82 (I): H 7.490 7.490 8.016 -0.526 RESID 83 (A): N 123.288 123.288 122.140 1.148 RESID 83 (A): HA 3.814 3.814 3.946 -0.132 RESID 83 (A): C 179.019 179.019 179.664 -0.645 RESID 83 (A): CA 55.527 55.527 55.021 0.506 RESID 83 (A): CB 17.649 17.649 18.215 -0.566 RESID 83 (A): H 8.190 8.190 7.817 0.373 RESID 84 (M): N 114.549 114.549 118.728 -4.179 RESID 84 (M): HA 4.660 4.660 4.344 0.316 RESID 84 (M): C 174.776 174.776 179.009 -4.233 RESID 84 (M): CA 58.603 58.603 59.234 -0.631 RESID 84 (M): CB 37.147 37.147 32.707 4.440 RESID 84 (M): H 8.060 8.060 8.343 -0.283 RESID 85 (M): N 114.638 114.638 118.314 -3.676 RESID 85 (M): HA 4.079 4.079 4.264 -0.185 RESID 85 (M): C 178.153 178.153 179.054 -0.901 RESID 85 (M): CA 58.444 58.444 58.022 0.422 RESID 85 (M): CB 32.523 32.523 31.118 1.405 RESID 85 (M): H 8.097 8.097 8.624 -0.527 RESID 86 (S): N 114.719 114.719 114.955 -0.236 RESID 86 (S): HA 4.184 4.184 4.168 0.016 RESID 86 (S): C 176.656 176.656 175.915 0.741 RESID 86 (S): CA 60.867 60.867 61.990 -1.123 RESID 86 (S): CB 63.250 63.250 62.825 0.424 RESID 86 (S): H 8.119 8.119 8.671 -0.552 RESID 87 (N): N 119.754 119.754 117.959 1.795 RESID 87 (N): HA 4.578 4.578 4.730 -0.152 RESID 87 (N): C 176.062 176.062 177.696 -1.634 RESID 87 (N): CA 56.176 56.176 55.113 1.063 RESID 87 (N): CB 38.748 38.748 38.883 -0.135 RESID 87 (N): H 8.328 8.328 7.947 0.381 RESID 88 (E): N 117.928 117.928 121.999 -4.071 RESID 88 (E): HA 3.739 3.739 4.206 -0.467 RESID 88 (E): C 177.870 177.870 178.907 -1.037 RESID 88 (E): CA 58.932 58.932 59.255 -0.323 RESID 88 (E): CB 29.281 29.281 29.367 -0.086 RESID 88 (E): H 7.747 7.747 8.627 -0.880 RESID 89 (F): N 116.133 116.133 118.516 -2.383 RESID 89 (F): HA 4.169 4.169 4.219 -0.050 RESID 89 (F): C 176.404 176.404 178.230 -1.826 RESID 89 (F): CA 59.056 59.056 60.947 -1.891 RESID 89 (F): CB 38.842 38.842 38.542 0.300 RESID 89 (F): H 7.465 7.465 8.728 -1.263 RESID 90 (F): N 119.130 119.130 120.261 -1.131 RESID 90 (F): HA 4.055 4.055 4.256 -0.201 RESID 90 (F): C 176.420 176.420 176.737 -0.317 RESID 90 (F): CA 59.770 59.770 60.386 -0.616 RESID 90 (F): CB 39.313 39.313 39.434 -0.121 RESID 90 (F): H 7.537 7.537 7.694 -0.157 RESID 91 (E): N 118.971 118.971 116.868 2.103 RESID 91 (E): HA 3.740 3.740 4.288 -0.548 RESID 91 (E): C 176.491 176.491 177.960 -1.469 RESID 91 (E): CA 57.231 57.231 56.777 0.454 RESID 91 (E): CB 30.048 30.048 31.291 -1.244 RESID 91 (E): H 7.938 7.938 8.014 -0.076 RESID 92 (G): N 105.912 105.912 106.968 -1.056 RESID 92 (G): C 173.288 173.288 173.344 -0.056 RESID 92 (G): CA 45.064 45.064 44.812 0.252 RESID 92 (G): H 7.201 7.201 8.336 -1.135 RESID 93 (F): N 118.877 118.877 118.668 0.209 RESID 93 (F): C 174.128 174.128 173.784 0.344 RESID 93 (F): CA 56.209 56.209 54.783 1.426 RESID 93 (F): CB 38.770 38.770 41.605 -2.835 RESID 93 (F): H 7.844 7.844 7.554 0.290 RESID 94 (P): HA 4.206 4.206 5.029 -0.823 RESID 94 (P): C 176.669 176.669 176.036 0.633 RESID 94 (P): CA 63.701 63.701 62.476 1.225 RESID 94 (P): CB 31.836 31.836 30.174 1.662 RESID 95 (D): N 118.031 118.031 119.686 -1.655 RESID 95 (D): HA 4.407 4.407 4.595 -0.188 RESID 95 (D): C 176.139 176.139 176.954 -0.815 RESID 95 (D): CA 54.481 54.481 54.532 -0.051 RESID 95 (D): CB 41.021 41.021 41.384 -0.363 RESID 95 (D): H 8.144 8.144 8.197 -0.053 RESID 96 (K): N 119.472 119.472 118.352 1.120 RESID 96 (K): HA 4.137 4.137 4.274 -0.137 RESID 96 (K): C 176.212 176.212 176.625 -0.413 RESID 96 (K): CA 56.179 56.179 57.591 -1.412 RESID 96 (K): CB 32.783 32.783 32.844 -0.061 RESID 96 (K): H 7.980 7.980 8.440 -0.460 RESID 97 (Q): N 120.185 120.185 117.443 2.742 RESID 97 (Q): HA 4.421 4.421 4.734 -0.313 RESID 97 (Q): C 173.700 173.700 173.706 -0.006 RESID 97 (Q): CA 53.803 53.803 52.231 1.572 RESID 97 (Q): CB 28.732 28.732 29.572 -0.840 RESID 97 (Q): H 8.007 8.007 7.484 0.523 RESID 98 (P): HA 4.243 4.243 4.623 -0.380 RESID 98 (P): C 176.605 176.605 175.909 0.696 RESID 98 (P): CA 63.014 63.014 62.732 0.282 RESID 98 (P): CB 31.937 31.937 30.514 1.423 RESID 99 (R): N 120.677 120.677 116.370 4.307 RESID 99 (R): HA 4.145 4.145 4.405 -0.260 RESID 99 (R): C 176.053 176.053 177.255 -1.202 RESID 99 (R): CA 55.972 55.972 57.139 -1.167 RESID 99 (R): CB 30.894 30.894 30.584 0.310 RESID 99 (R): H 8.254 8.254 7.820 0.434 RESID 100 (K): N 122.775 122.775 119.746 3.029 RESID 100 (K): HA 4.144 4.144 4.255 -0.111 RESID 100 (K): C 175.376 175.376 176.202 -0.826 RESID 100 (K): CA 56.396 56.396 56.547 -0.151 RESID 100 (K): CB 33.289 33.289 33.367 -0.078 RESID 100 (K): H 8.230 8.230 7.576 0.654 N HA C CA CB H RESID 3 (S): 0.971 ----- -1.454 -1.756 1.591 1.986 RESID 4 (P): ----- ----- 1.777 0.204 0.275 ----- RESID 5 (L): -0.072 0.050 -0.421 -0.591 0.845 0.723 RESID 6 (E): 0.880 -0.329 0.769 1.087 0.856 0.275 RESID 7 (K): -0.321 -0.236 0.041 1.421 0.201 0.627 RESID 8 (A): -0.018 -0.249 0.043 0.735 0.241 0.047 RESID 9 (L): -0.172 0.060 0.224 0.589 0.605 0.190 RESID 10 (D): -1.413 -0.035 1.211 0.535 -0.259 -0.085 RESID 11 (V): 0.770 -0.135 2.051 0.463 0.045 0.375 RESID 12 (M): 2.410 -0.428 0.906 2.347 0.881 0.610 RESID 13 (V): -0.700 0.052 -0.670 -0.010 2.803 0.315 RESID 14 (S): -1.409 -0.169 1.547 0.903 -0.685 1.247 RESID 15 (T): -1.931 0.213 -1.507 0.700 -0.514 0.254 RESID 16 (F): -3.244 -0.402 -0.263 0.638 0.358 -1.615 RESID 17 (H): -2.852 0.292 -0.601 0.740 0.863 -1.095 RESID 18 (K): 1.124 -0.318 -0.461 0.159 -0.088 0.378 RESID 19 (Y): -4.260 -0.146 -1.149 -0.436 1.046 -0.961 RESID 20 (S): -0.846 -1.081 0.721 1.898 -1.865 0.364 RESID 21 (G): 0.684 ----- -0.807 0.959 ----- -0.060 RESID 22 (K): 2.177 -0.583 0.689 3.775 -1.386 -0.975 RESID 23 (E): -4.790 0.040 0.531 -1.532 1.948 0.685 RESID 24 (G): -3.158 ----- -0.596 -0.056 ----- 0.244 RESID 25 (D): 3.896 -0.609 3.260 1.968 -0.510 0.546 RESID 26 (K): 13.548 -0.341 0.386 0.845 -2.272 0.761 RESID 27 (F): -0.414 -0.553 -1.214 -2.265 -1.777 0.036 RESID 28 (K): -4.950 -0.212 -0.754 0.350 1.560 -0.511 RESID 29 (L): 0.405 0.109 -0.921 -0.628 1.412 0.453 RESID 30 (N): 0.351 -0.501 -1.684 -1.123 -2.161 1.446 RESID 31 (K): -4.870 -0.035 -0.595 0.305 0.201 -0.613 RESID 32 (S): -1.397 -0.104 1.097 -0.298 -0.037 -0.765 RESID 33 (E): 0.896 -0.181 -0.344 -0.192 1.361 1.020 RESID 34 (L): -0.318 -0.314 -1.030 0.312 1.248 0.319 RESID 35 (K): -3.796 0.233 0.421 -0.381 0.099 -0.372 RESID 36 (E): 0.830 -0.350 -3.058 0.847 -0.353 0.074 RESID 37 (L): -1.207 -0.722 0.960 1.502 0.115 -0.683 RESID 38 (L): -2.104 -0.451 -1.441 0.311 1.272 -0.003 RESID 39 (T): -1.903 -0.367 -0.639 0.072 0.758 -0.835 RESID 40 (R): -3.989 -0.191 0.315 -0.044 0.367 0.030 RESID 41 (E): -5.064 0.435 0.864 -1.560 -0.453 -0.059 RESID 42 (L): -2.082 0.100 -0.061 0.461 1.965 0.007 RESID 43 (P): ----- -0.156 1.546 -0.133 -1.145 ----- RESID 44 (S): 1.286 -0.130 -0.565 -0.100 -0.421 0.418 RESID 45 (F): 0.111 0.016 -0.734 -0.804 0.706 -0.406 RESID 46 (L): 1.760 -0.457 -1.124 1.364 0.880 0.047 RESID 47 (G): -5.197 ----- -1.128 -0.805 ----- -0.040 RESID 48 (K): 1.364 -0.010 0.108 -0.579 -0.539 0.951 RESID 49 (R): 0.833 -0.102 0.920 0.089 -1.065 0.330 RESID 50 (T): -4.000 -0.229 0.532 0.695 -0.140 -0.175 RESID 51 (D): -4.788 -0.289 -0.511 0.376 -2.168 0.144 RESID 52 (E): -0.752 -0.196 0.059 -0.564 -0.406 -0.396 RESID 53 (A): -1.748 -0.096 0.837 0.213 -0.017 -0.174 RESID 54 (A): -1.040 -0.176 1.199 0.262 0.288 -0.186 RESID 55 (F): 0.342 -0.267 -0.975 -0.065 0.396 0.024 RESID 56 (Q): -1.843 -0.206 0.380 -0.681 -0.618 -0.572 RESID 57 (K): -0.777 -0.198 -0.896 -0.147 0.226 -0.628 RESID 58 (L): -2.008 -0.056 0.089 0.117 -0.020 -0.890 RESID 59 (M): -3.498 -0.289 -0.677 -0.634 -0.919 -0.505 RESID 60 (S): -2.367 -0.134 -0.914 0.141 0.504 -0.503 RESID 61 (N): -2.127 -0.254 -0.571 -0.327 0.104 -0.418 RESID 62 (L): 0.426 -0.239 0.607 0.614 1.184 -0.371 RESID 63 (D): -2.533 -0.355 -0.147 -1.594 -0.786 -0.496 RESID 64 (S): -1.237 -0.218 -0.057 0.242 -0.171 -0.704 RESID 65 (N): -3.282 0.033 -0.513 -1.831 -1.614 0.043 RESID 66 (R): -2.868 -0.493 -0.155 0.284 -0.173 -0.069 RESID 67 (D): -1.527 -0.110 0.940 -0.262 -0.763 -0.515 RESID 68 (N): -0.073 -0.453 -0.381 0.868 0.422 1.044 RESID 69 (E): -1.384 -0.222 0.035 -0.037 2.824 0.042 RESID 70 (V): -1.345 0.826 -0.890 -1.388 1.961 1.026 RESID 71 (D): -1.023 -0.363 -2.649 -1.041 -0.982 -0.426 RESID 72 (F): -0.822 ----- -0.367 0.594 0.666 0.658 RESID 73 (Q): 2.148 -0.096 0.625 0.693 -0.939 -0.837 RESID 74 (E): 0.525 -0.218 1.214 -0.368 0.852 -0.378 RESID 75 (Y): 1.379 -0.441 -1.926 -0.125 0.009 0.108 RESID 76 (S): 2.073 -0.622 0.350 0.779 -0.291 0.400 RESID 77 (V): 1.596 -0.153 1.280 0.089 1.206 -0.779 RESID 78 (F): -0.761 0.272 0.723 -1.710 0.118 -0.282 RESID 79 (L): 0.310 0.152 -0.043 0.267 -0.256 0.346 RESID 80 (S): -2.189 -0.028 -0.893 0.582 0.493 -0.697 RESID 81 (S): -0.848 -0.028 -0.168 -0.584 -0.480 -0.475 RESID 82 (I): -0.054 0.068 0.702 -1.464 -0.460 -0.526 RESID 83 (A): 1.148 -0.132 -0.645 0.506 -0.566 0.373 RESID 84 (M): -4.179 0.316 -4.233 -0.631 4.440 -0.283 RESID 85 (M): -3.676 -0.185 -0.901 0.422 1.405 -0.527 RESID 86 (S): -0.236 0.016 0.741 -1.123 0.424 -0.552 RESID 87 (N): 1.795 -0.152 -1.634 1.063 -0.135 0.381 RESID 88 (E): -4.071 -0.467 -1.037 -0.323 -0.086 -0.880 RESID 89 (F): -2.383 -0.050 -1.826 -1.891 0.300 -1.263 RESID 90 (F): -1.131 -0.201 -0.317 -0.616 -0.121 -0.157 RESID 91 (E): 2.103 -0.548 -1.469 0.454 -1.244 -0.076 RESID 92 (G): -1.056 ----- -0.056 0.252 ----- -1.135 RESID 93 (F): 0.209 ----- 0.344 1.426 -2.835 0.290 RESID 94 (P): ----- -0.823 0.633 1.225 1.662 ----- RESID 95 (D): -1.655 -0.188 -0.815 -0.051 -0.363 -0.053 RESID 96 (K): 1.120 -0.137 -0.413 -1.412 -0.061 -0.460 RESID 97 (Q): 2.742 -0.313 -0.006 1.572 -0.840 0.523 RESID 98 (P): ----- -0.380 0.696 0.282 1.423 ----- RESID 99 (R): 4.307 -0.260 -1.202 -1.167 0.310 0.434 RESID 100 (K): 3.029 -0.111 -0.826 -0.151 -0.078 0.654 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 94 Average Difference: 0.704 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 99 Average Difference: 0.175 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 99 Average Difference: 0.226 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 99 Average Difference: -0.063 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 95 Average Difference: -0.152 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 94 Average Difference: 0.045 +/- 0.629 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.594 -0.385 RESID 2 (A): C 173.983 173.983 177.800 -3.817 RESID 2 (A): CA 51.602 51.602 51.420 0.182 RESID 2 (A): CB 19.876 19.876 18.672 1.204 RESID 3 (S): N 121.630 121.630 116.837 4.793 RESID 3 (S): C 172.689 172.689 174.038 -1.349 RESID 3 (S): CA 56.943 56.943 59.663 -2.720 RESID 3 (S): CB 63.102 63.102 61.237 1.865 RESID 3 (S): H 9.907 9.907 7.982 1.925 RESID 4 (P): C 179.695 179.695 178.190 1.505 RESID 4 (P): CA 65.734 65.734 65.635 0.099 RESID 4 (P): CB 31.780 31.780 31.408 0.372 RESID 5 (L): N 118.522 118.522 119.043 -0.521 RESID 5 (L): HA 4.031 4.031 3.873 0.158 RESID 5 (L): C 177.968 177.968 178.501 -0.533 RESID 5 (L): CA 57.648 57.648 58.185 -0.537 RESID 5 (L): CB 42.635 42.635 41.739 0.896 RESID 5 (L): H 8.277 8.277 7.650 0.627 RESID 6 (E): N 118.997 118.997 117.954 1.043 RESID 6 (E): HA 3.696 3.696 3.986 -0.290 RESID 6 (E): C 180.177 180.177 179.351 0.826 RESID 6 (E): CA 60.339 60.339 59.371 0.968 RESID 6 (E): CB 29.834 29.834 28.982 0.852 RESID 6 (E): H 8.130 8.130 8.506 -0.376 RESID 7 (K): N 117.838 117.838 117.960 -0.122 RESID 7 (K): HA 3.996 3.996 4.190 -0.194 RESID 7 (K): C 178.764 178.764 178.790 -0.026 RESID 7 (K): CA 59.356 59.356 57.771 1.585 RESID 7 (K): CB 32.159 32.159 31.832 0.327 RESID 7 (K): H 8.341 8.341 7.750 0.591 RESID 8 (A): N 122.327 122.327 122.364 -0.037 RESID 8 (A): HA 3.979 3.979 4.165 -0.186 RESID 8 (A): C 179.482 179.482 179.320 0.162 RESID 8 (A): CA 55.168 55.168 54.411 0.757 RESID 8 (A): CB 18.294 18.294 18.103 0.191 RESID 8 (A): H 8.082 8.082 8.162 -0.080 RESID 9 (L): N 118.212 118.212 118.769 -0.557 RESID 9 (L): HA 3.947 3.947 3.839 0.108 RESID 9 (L): C 178.844 178.844 178.573 0.271 RESID 9 (L): CA 58.209 58.209 57.542 0.667 RESID 9 (L): CB 41.616 41.616 41.009 0.607 RESID 9 (L): H 8.042 8.042 7.987 0.055 RESID 10 (D): N 117.997 117.997 119.717 -1.720 RESID 10 (D): HA 4.387 4.387 4.351 0.036 RESID 10 (D): C 179.582 179.582 178.544 1.038 RESID 10 (D): CA 57.770 57.770 57.642 0.128 RESID 10 (D): CB 40.994 40.994 41.164 -0.171 RESID 10 (D): H 7.587 7.587 7.600 -0.013 RESID 11 (V): N 120.702 120.702 120.055 0.647 RESID 11 (V): HA 3.737 3.737 3.640 0.097 RESID 11 (V): C 180.061 180.061 177.734 2.327 RESID 11 (V): CA 66.144 66.144 65.504 0.640 RESID 11 (V): CB 31.626 31.626 31.605 0.021 RESID 11 (V): H 8.099 8.099 7.577 0.522 RESID 12 (M): N 123.185 123.185 120.104 3.081 RESID 12 (M): HA 3.921 3.921 4.055 -0.134 RESID 12 (M): C 178.871 178.871 177.134 1.737 RESID 12 (M): CA 60.784 60.784 56.861 3.923 RESID 12 (M): CB 32.579 32.579 31.748 0.831 RESID 12 (M): H 8.454 8.454 7.646 0.808 RESID 13 (V): N 118.900 118.900 118.247 0.653 RESID 13 (V): HA 3.925 3.925 2.326 1.599 RESID 13 (V): C 177.712 177.712 177.399 0.313 RESID 13 (V): CA 66.680 66.680 65.985 0.695 RESID 13 (V): CB 33.247 33.247 30.139 3.108 RESID 13 (V): H 8.117 8.117 7.279 0.838 RESID 14 (S): N 114.675 114.675 114.386 0.289 RESID 14 (S): HA 3.966 3.966 3.459 0.507 RESID 14 (S): C 178.306 178.306 176.024 2.282 RESID 14 (S): CA 61.937 61.937 60.474 1.462 RESID 14 (S): CB 62.474 62.474 62.272 0.202 RESID 14 (S): H 8.935 8.935 7.386 1.549 RESID 15 (T): N 117.582 117.582 118.704 -1.122 RESID 15 (T): HA 4.190 4.190 3.797 0.393 RESID 15 (T): C 174.459 174.459 176.264 -1.805 RESID 15 (T): CA 67.683 67.683 66.881 0.802 RESID 15 (T): CB 68.187 68.187 68.319 -0.132 RESID 15 (T): H 8.543 8.543 7.638 0.905 RESID 16 (F): N 118.606 118.606 119.298 -0.692 RESID 16 (F): HA 3.369 3.369 3.838 -0.469 RESID 16 (F): C 176.480 176.480 177.378 -0.898 RESID 16 (F): CA 62.481 62.481 59.535 2.946 RESID 16 (F): CB 39.236 39.236 36.477 2.759 RESID 16 (F): H 6.809 6.809 7.403 -0.594 RESID 17 (H): N 114.536 114.536 116.697 -2.161 RESID 17 (H): HA 4.726 4.726 4.497 0.229 RESID 17 (H): C 177.124 177.124 177.616 -0.492 RESID 17 (H): CA 57.727 57.727 57.820 -0.093 RESID 17 (H): CB 30.148 30.148 29.358 0.790 RESID 17 (H): H 6.955 6.955 7.299 -0.344 RESID 18 (K): N 120.739 120.739 120.143 0.596 RESID 18 (K): HA 3.718 3.718 4.059 -0.341 RESID 18 (K): C 177.006 177.006 177.644 -0.638 RESID 18 (K): CA 58.868 58.868 58.793 0.075 RESID 18 (K): CB 32.114 32.114 32.112 0.002 RESID 18 (K): H 7.820 7.820 7.551 0.269 RESID 19 (Y): N 112.545 112.545 116.527 -3.982 RESID 19 (Y): HA 4.139 4.139 4.462 -0.323 RESID 19 (Y): C 176.218 176.218 177.771 -1.553 RESID 19 (Y): CA 59.898 59.898 60.810 -0.912 RESID 19 (Y): CB 40.457 40.457 39.699 0.758 RESID 19 (Y): H 6.730 6.730 7.721 -0.991 RESID 20 (S): N 113.404 113.404 115.515 -2.111 RESID 20 (S): HA 3.385 3.385 4.742 -1.357 RESID 20 (S): C 176.961 176.961 176.467 0.494 RESID 20 (S): CA 61.866 61.866 61.052 0.814 RESID 20 (S): CB 60.904 60.904 63.383 -2.479 RESID 20 (S): H 8.493 8.493 8.715 -0.222 RESID 21 (G): N 109.001 109.001 108.028 0.973 RESID 21 (G): C 173.502 173.502 174.365 -0.863 RESID 21 (G): CA 45.539 45.539 44.770 0.769 RESID 21 (G): H 7.512 7.512 7.749 -0.237 RESID 22 (K): N 120.754 120.754 119.216 1.538 RESID 22 (K): HA 3.795 3.795 4.464 -0.669 RESID 22 (K): C 177.354 177.354 176.925 0.429 RESID 22 (K): CA 60.007 60.007 57.395 2.611 RESID 22 (K): CB 32.983 32.983 33.900 -0.917 RESID 22 (K): H 6.958 6.958 7.982 -1.024 RESID 23 (E): N 115.305 115.305 118.529 -3.224 RESID 23 (E): HA 4.458 4.458 4.539 -0.081 RESID 23 (E): C 176.733 176.733 176.435 0.298 RESID 23 (E): CA 54.435 54.435 55.034 -0.599 RESID 23 (E): CB 34.354 34.354 31.943 2.411 RESID 23 (E): H 9.425 9.425 8.974 0.451 RESID 24 (G): N 112.542 112.542 112.320 0.222 RESID 24 (G): C 173.486 173.486 174.182 -0.696 RESID 24 (G): CA 46.342 46.342 46.627 -0.285 RESID 24 (G): H 8.879 8.879 8.629 0.250 RESID 25 (D): N 125.117 125.117 122.666 2.451 RESID 25 (D): HA 4.283 4.283 4.856 -0.573 RESID 25 (D): C 179.177 179.177 175.822 3.355 RESID 25 (D): CA 55.114 55.114 53.257 1.857 RESID 25 (D): CB 41.736 41.736 42.309 -0.573 RESID 25 (D): H 8.423 8.423 8.073 0.350 RESID 26 (K): N 131.175 131.175 118.832 12.343 RESID 26 (K): HA 4.196 4.196 4.615 -0.419 RESID 26 (K): C 176.638 176.638 175.601 1.037 RESID 26 (K): CA 57.968 57.968 56.621 1.347 RESID 26 (K): CB 31.223 31.223 33.860 -2.637 RESID 26 (K): H 9.247 9.247 8.422 0.825 RESID 27 (F): N 118.593 118.593 118.313 0.280 RESID 27 (F): HA 4.699 4.699 4.020 0.679 RESID 27 (F): C 173.452 173.452 174.012 -0.560 RESID 27 (F): CA 56.032 56.032 57.507 -1.475 RESID 27 (F): CB 39.091 39.091 40.197 -1.107 RESID 27 (F): H 9.335 9.335 8.948 0.387 RESID 28 (K): N 113.854 113.854 119.253 -5.399 RESID 28 (K): HA 5.004 5.004 4.962 0.042 RESID 28 (K): C 174.468 174.468 175.227 -0.759 RESID 28 (K): CA 55.287 55.287 54.880 0.406 RESID 28 (K): CB 39.018 39.018 37.410 1.607 RESID 28 (K): H 6.985 6.985 7.606 -0.621 RESID 29 (L): N 124.858 124.858 124.737 0.121 RESID 29 (L): HA 5.013 5.013 5.105 -0.092 RESID 29 (L): C 175.791 175.791 176.675 -0.884 RESID 29 (L): CA 52.599 52.599 53.359 -0.760 RESID 29 (L): CB 43.557 43.557 42.372 1.185 RESID 29 (L): H 9.454 9.454 8.973 0.481 RESID 30 (N): N 122.896 122.896 122.742 0.154 RESID 30 (N): HA 4.578 4.578 4.983 -0.405 RESID 30 (N): C 174.969 174.969 176.738 -1.769 RESID 30 (N): CA 51.098 51.098 52.291 -1.193 RESID 30 (N): CB 37.358 37.358 39.419 -2.061 RESID 30 (N): H 9.560 9.560 8.189 1.371 RESID 31 (K): N 115.136 115.136 119.569 -4.433 RESID 31 (K): HA 3.870 3.870 3.887 -0.017 RESID 31 (K): C 177.992 177.992 178.448 -0.456 RESID 31 (K): CA 61.035 61.035 60.798 0.237 RESID 31 (K): CB 32.205 32.205 31.875 0.330 RESID 31 (K): H 8.204 8.204 8.882 -0.678 RESID 32 (S): N 113.755 113.755 113.995 -0.240 RESID 32 (S): HA 3.939 3.939 4.105 -0.166 RESID 32 (S): C 177.484 177.484 176.292 1.192 RESID 32 (S): CA 61.374 61.374 61.609 -0.235 RESID 32 (S): CB 62.733 62.733 62.554 0.179 RESID 32 (S): H 7.575 7.575 8.343 -0.768 RESID 33 (E): N 122.657 122.657 121.358 1.299 RESID 33 (E): HA 3.913 3.913 4.139 -0.226 RESID 33 (E): C 178.560 178.560 179.107 -0.547 RESID 33 (E): CA 58.842 58.842 59.342 -0.500 RESID 33 (E): CB 31.199 31.199 29.769 1.430 RESID 33 (E): H 8.608 8.608 7.714 0.894 RESID 34 (L): N 117.375 117.375 117.322 0.053 RESID 34 (L): HA 3.805 3.805 4.108 -0.303 RESID 34 (L): C 177.693 177.693 178.647 -0.954 RESID 34 (L): CA 57.776 57.776 57.615 0.161 RESID 34 (L): CB 41.697 41.697 40.471 1.226 RESID 34 (L): H 8.859 8.859 8.689 0.170 RESID 35 (K): N 117.418 117.418 121.180 -3.762 RESID 35 (K): HA 3.526 3.526 3.462 0.064 RESID 35 (K): C 179.129 179.129 179.178 -0.049 RESID 35 (K): CA 60.166 60.166 59.880 0.286 RESID 35 (K): CB 31.759 31.759 31.555 0.204 RESID 35 (K): H 7.901 7.901 8.218 -0.317 RESID 36 (E): N 120.491 120.491 120.348 0.143 RESID 36 (E): HA 3.719 3.719 3.991 -0.272 RESID 36 (E): C 176.354 176.354 178.951 -2.597 RESID 36 (E): CA 59.969 59.969 59.206 0.763 RESID 36 (E): CB 29.393 29.393 29.677 -0.284 RESID 36 (E): H 7.619 7.619 8.144 -0.525 RESID 37 (L): N 120.058 120.058 120.406 -0.348 RESID 37 (L): HA 2.425 2.425 2.855 -0.430 RESID 37 (L): C 179.412 179.412 178.600 0.812 RESID 37 (L): CA 59.437 59.437 57.360 2.077 RESID 37 (L): CB 41.804 41.804 41.601 0.203 RESID 37 (L): H 7.762 7.762 8.135 -0.373 RESID 38 (L): N 116.987 116.987 120.272 -3.285 RESID 38 (L): HA 3.665 3.665 4.207 -0.542 RESID 38 (L): C 178.279 178.279 180.123 -1.844 RESID 38 (L): CA 58.678 58.678 58.218 0.460 RESID 38 (L): CB 42.314 42.314 41.148 1.166 RESID 38 (L): H 8.532 8.532 8.515 0.017 RESID 39 (T): N 108.650 108.650 110.768 -2.118 RESID 39 (T): HA 3.693 3.693 4.014 -0.321 RESID 39 (T): C 176.231 176.231 177.009 -0.778 RESID 39 (T): CA 65.997 65.997 65.910 0.087 RESID 39 (T): CB 69.618 69.618 68.801 0.817 RESID 39 (T): H 7.883 7.883 8.690 -0.807 RESID 40 (R): N 115.482 115.482 119.877 -4.395 RESID 40 (R): HA 4.152 4.152 4.276 -0.124 RESID 40 (R): C 178.520 178.520 178.494 0.026 RESID 40 (R): CA 58.035 58.035 58.498 -0.463 RESID 40 (R): CB 31.245 31.245 30.729 0.516 RESID 40 (R): H 8.015 8.015 7.999 0.016 RESID 41 (E): N 112.106 112.106 116.781 -4.675 RESID 41 (E): HA 4.834 4.834 4.410 0.424 RESID 41 (E): C 177.856 177.856 177.243 0.613 RESID 41 (E): CA 55.198 55.198 57.117 -1.919 RESID 41 (E): CB 30.321 30.321 30.756 -0.435 RESID 41 (E): H 8.463 8.463 8.391 0.072 RESID 42 (L): N 119.287 119.287 121.405 -2.118 RESID 42 (L): HA 5.052 5.052 4.973 0.079 RESID 42 (L): C 174.457 174.457 174.634 -0.177 RESID 42 (L): CA 52.838 52.838 52.383 0.456 RESID 42 (L): CB 44.083 44.083 41.867 2.216 RESID 42 (L): H 7.688 7.688 7.915 -0.227 RESID 43 (P): HA 4.204 4.204 4.371 -0.167 RESID 43 (P): C 179.969 179.969 178.496 1.473 RESID 43 (P): CA 65.689 65.689 65.865 -0.176 RESID 43 (P): CB 30.827 30.827 31.933 -1.106 RESID 44 (S): N 114.352 114.352 112.331 2.021 RESID 44 (S): HA 4.093 4.093 4.248 -0.155 RESID 44 (S): C 175.709 175.709 176.596 -0.887 RESID 44 (S): CA 60.793 60.793 61.084 -0.291 RESID 44 (S): CB 62.400 62.400 62.910 -0.510 RESID 44 (S): H 8.674 8.674 8.220 0.454 RESID 45 (F): N 121.558 121.558 121.859 -0.301 RESID 45 (F): HA 4.152 4.152 4.286 -0.134 RESID 45 (F): C 176.441 176.441 177.461 -1.020 RESID 45 (F): CA 60.334 60.334 61.159 -0.825 RESID 45 (F): CB 39.789 39.789 39.236 0.554 RESID 45 (F): H 7.952 7.952 7.639 0.313 RESID 46 (L): N 117.590 117.590 115.594 1.996 RESID 46 (L): HA 3.836 3.836 4.287 -0.451 RESID 46 (L): C 178.236 178.236 179.221 -0.985 RESID 46 (L): CA 56.144 56.144 54.867 1.277 RESID 46 (L): CB 42.516 42.516 41.438 1.078 RESID 46 (L): H 7.906 7.906 7.941 -0.035 RESID 47 (G): N 104.817 104.817 109.959 -5.142 RESID 47 (G): C 174.665 174.665 175.743 -1.078 RESID 47 (G): CA 45.985 45.985 46.784 -0.799 RESID 47 (G): H 7.646 7.646 7.826 -0.180 RESID 48 (K): N 120.422 120.422 118.448 1.974 RESID 48 (K): HA 4.152 4.152 4.154 -0.002 RESID 48 (K): C 177.029 177.029 176.790 0.239 RESID 48 (K): CA 56.480 56.480 57.088 -0.608 RESID 48 (K): CB 32.252 32.252 32.758 -0.506 RESID 48 (K): H 8.400 8.400 7.332 1.068 RESID 49 (R): N 119.815 119.815 118.762 1.053 RESID 49 (R): HA 4.303 4.303 4.438 -0.135 RESID 49 (R): C 175.183 175.183 173.956 1.227 RESID 49 (R): CA 55.699 55.699 55.717 -0.018 RESID 49 (R): CB 29.507 29.507 30.783 -1.276 RESID 49 (R): H 7.801 7.801 7.522 0.279 RESID 50 (T): N 110.525 110.525 115.028 -4.503 RESID 50 (T): HA 4.091 4.091 4.284 -0.193 RESID 50 (T): C 174.108 174.108 173.876 0.232 RESID 50 (T): CA 61.579 61.579 61.511 0.068 RESID 50 (T): CB 69.136 69.136 69.273 -0.137 RESID 50 (T): H 7.808 7.808 8.037 -0.229 RESID 51 (D): N 121.073 121.073 125.832 -4.759 RESID 51 (D): HA 4.560 4.560 4.749 -0.189 RESID 51 (D): C 175.715 175.715 176.000 -0.285 RESID 51 (D): CA 53.054 53.054 52.913 0.141 RESID 51 (D): CB 41.811 41.811 43.442 -1.631 RESID 51 (D): H 7.924 7.924 7.793 0.131 RESID 52 (E): N 120.418 120.418 122.616 -2.198 RESID 52 (E): HA 4.042 4.042 4.149 -0.107 RESID 52 (E): C 178.726 178.726 178.185 0.541 RESID 52 (E): CA 59.560 59.560 60.287 -0.727 RESID 52 (E): CB 29.384 29.384 29.728 -0.344 RESID 52 (E): H 8.515 8.515 9.017 -0.502 RESID 53 (A): N 120.807 120.807 121.209 -0.402 RESID 53 (A): HA 4.036 4.036 4.097 -0.061 RESID 53 (A): C 180.416 180.416 179.259 1.157 RESID 53 (A): CA 55.141 55.141 55.142 -0.001 RESID 53 (A): CB 17.944 17.944 18.125 -0.181 RESID 53 (A): H 8.242 8.242 8.618 -0.376 RESID 54 (A): N 121.069 121.069 122.004 -0.935 RESID 54 (A): HA 3.927 3.927 4.025 -0.098 RESID 54 (A): C 180.846 180.846 179.682 1.164 RESID 54 (A): CA 54.977 54.977 54.777 0.200 RESID 54 (A): CB 18.337 18.337 18.111 0.226 RESID 54 (A): H 7.874 7.874 7.747 0.127 RESID 55 (F): N 118.066 118.066 118.147 -0.081 RESID 55 (F): HA 3.967 3.967 4.168 -0.201 RESID 55 (F): C 177.160 177.160 177.891 -0.731 RESID 55 (F): CA 62.029 62.029 61.888 0.141 RESID 55 (F): CB 38.832 38.832 38.399 0.433 RESID 55 (F): H 8.013 8.013 8.251 -0.238 RESID 56 (Q): N 118.474 118.474 120.282 -1.808 RESID 56 (Q): HA 3.740 3.740 3.989 -0.249 RESID 56 (Q): C 178.531 178.531 178.077 0.454 RESID 56 (Q): CA 58.832 58.832 59.124 -0.292 RESID 56 (Q): CB 27.854 27.854 28.044 -0.190 RESID 56 (Q): H 8.265 8.265 8.620 -0.355 RESID 57 (K): N 119.207 119.207 120.415 -1.208 RESID 57 (K): HA 3.853 3.853 4.151 -0.298 RESID 57 (K): C 178.458 178.458 179.667 -1.209 RESID 57 (K): CA 59.077 59.077 58.859 0.218 RESID 57 (K): CB 32.134 32.134 32.091 0.043 RESID 57 (K): H 7.622 7.622 8.143 -0.521 RESID 58 (L): N 119.398 119.398 122.631 -3.233 RESID 58 (L): HA 3.905 3.905 3.910 -0.005 RESID 58 (L): C 178.444 178.444 178.113 0.331 RESID 58 (L): CA 58.121 58.121 57.996 0.125 RESID 58 (L): CB 41.654 41.654 41.657 -0.003 RESID 58 (L): H 7.504 7.504 8.398 -0.894 RESID 59 (M): N 116.434 116.434 119.441 -3.007 RESID 59 (M): HA 3.614 3.614 3.896 -0.282 RESID 59 (M): C 177.513 177.513 177.907 -0.394 RESID 59 (M): CA 58.765 58.765 59.613 -0.848 RESID 59 (M): CB 31.060 31.060 32.223 -1.163 RESID 59 (M): H 8.049 8.049 8.729 -0.680 RESID 60 (S): N 111.447 111.447 114.459 -3.012 RESID 60 (S): HA 4.066 4.066 4.163 -0.097 RESID 60 (S): C 175.986 175.986 176.887 -0.901 RESID 60 (S): CA 61.416 61.416 61.018 0.398 RESID 60 (S): CB 62.945 62.945 62.310 0.635 RESID 60 (S): H 7.839 7.839 8.035 -0.196 RESID 61 (N): N 117.559 117.559 120.494 -2.935 RESID 61 (N): HA 4.350 4.350 4.555 -0.205 RESID 61 (N): C 176.377 176.377 177.125 -0.748 RESID 61 (N): CA 55.003 55.003 55.372 -0.369 RESID 61 (N): CB 38.873 38.873 38.624 0.249 RESID 61 (N): H 7.615 7.615 7.942 -0.327 RESID 62 (L): N 117.926 117.926 117.478 0.448 RESID 62 (L): HA 4.028 4.028 4.208 -0.180 RESID 62 (L): C 178.394 178.394 177.880 0.514 RESID 62 (L): CA 56.997 56.997 56.449 0.548 RESID 62 (L): CB 43.402 43.402 42.203 1.200 RESID 62 (L): H 7.719 7.719 8.019 -0.300 RESID 63 (D): N 115.899 115.899 118.841 -2.942 RESID 63 (D): HA 4.568 4.568 4.855 -0.287 RESID 63 (D): C 176.866 176.866 176.917 -0.051 RESID 63 (D): CA 52.740 52.740 54.256 -1.516 RESID 63 (D): CB 39.486 39.486 40.094 -0.608 RESID 63 (D): H 7.707 7.707 8.251 -0.544 RESID 64 (S): N 121.158 121.158 123.332 -2.174 RESID 64 (S): HA 4.080 4.080 4.175 -0.095 RESID 64 (S): C 175.780 175.780 176.164 -0.384 RESID 64 (S): CA 60.698 60.698 60.925 -0.227 RESID 64 (S): CB 63.034 63.034 63.246 -0.212 RESID 64 (S): H 8.034 8.034 8.371 -0.337 RESID 65 (N): N 115.443 115.443 118.352 -2.909 RESID 65 (N): HA 4.664 4.664 4.551 0.113 RESID 65 (N): C 174.775 174.775 175.582 -0.807 RESID 65 (N): CA 51.999 51.999 53.641 -1.642 RESID 65 (N): CB 37.171 37.171 38.514 -1.343 RESID 65 (N): H 8.055 8.055 8.060 -0.005 RESID 66 (R): N 114.242 114.242 116.491 -2.249 RESID 66 (R): HA 3.927 3.927 4.284 -0.357 RESID 66 (R): C 175.354 175.354 175.525 -0.171 RESID 66 (R): CA 57.159 57.159 56.992 0.167 RESID 66 (R): CB 26.853 26.853 27.084 -0.231 RESID 66 (R): H 7.560 7.560 7.755 -0.195 RESID 67 (D): N 118.260 118.260 120.066 -1.806 RESID 67 (D): HA 4.602 4.602 4.648 -0.046 RESID 67 (D): C 177.143 177.143 176.623 0.520 RESID 67 (D): CA 53.019 53.019 54.222 -1.203 RESID 67 (D): CB 40.704 40.704 41.525 -0.821 RESID 67 (D): H 8.406 8.406 8.305 0.101 RESID 68 (N): N 115.091 115.091 113.856 1.235 RESID 68 (N): HA 3.979 3.979 4.317 -0.338 RESID 68 (N): C 173.046 173.046 173.149 -0.103 RESID 68 (N): CA 55.337 55.337 54.393 0.944 RESID 68 (N): CB 37.890 37.890 37.711 0.179 RESID 68 (N): H 10.021 10.021 9.204 0.817 RESID 69 (E): N 115.671 115.671 116.626 -0.955 RESID 69 (E): HA 4.698 4.698 4.939 -0.241 RESID 69 (E): C 175.335 175.335 174.925 0.410 RESID 69 (E): CA 54.871 54.871 55.047 -0.176 RESID 69 (E): CB 35.633 35.633 32.945 2.688 RESID 69 (E): H 7.724 7.724 7.694 0.030 RESID 70 (V): N 124.606 124.606 125.886 -1.280 RESID 70 (V): HA 5.135 5.135 4.286 0.849 RESID 70 (V): C 175.876 175.876 176.251 -0.375 RESID 70 (V): CA 61.142 61.142 63.446 -2.304 RESID 70 (V): CB 33.557 33.557 32.245 1.312 RESID 70 (V): H 9.814 9.814 8.695 1.119 RESID 71 (D): N 127.612 127.612 127.934 -0.322 RESID 71 (D): HA 5.025 5.025 5.377 -0.352 RESID 71 (D): C 175.018 175.018 177.852 -2.834 RESID 71 (D): CA 52.561 52.561 53.145 -0.584 RESID 71 (D): CB 41.979 41.979 42.830 -0.850 RESID 71 (D): H 8.896 8.896 9.563 -0.667 RESID 72 (F): N 117.738 117.738 118.625 -0.887 RESID 72 (F): C 177.390 177.390 178.011 -0.621 RESID 72 (F): CA 63.026 63.026 59.523 3.503 RESID 72 (F): CB 39.228 39.228 38.133 1.095 RESID 72 (F): H 8.993 8.993 8.369 0.624 RESID 73 (Q): N 120.479 120.479 118.910 1.569 RESID 73 (Q): HA 3.804 3.804 4.089 -0.285 RESID 73 (Q): C 178.583 178.583 178.159 0.424 RESID 73 (Q): CA 60.060 60.060 59.610 0.450 RESID 73 (Q): CB 27.828 27.828 28.508 -0.680 RESID 73 (Q): H 8.246 8.246 9.343 -1.097 RESID 74 (E): N 120.179 120.179 119.594 0.585 RESID 74 (E): HA 3.844 3.844 4.054 -0.210 RESID 74 (E): C 180.584 180.584 179.247 1.337 RESID 74 (E): CA 59.013 59.013 59.246 -0.233 RESID 74 (E): CB 30.406 30.406 29.594 0.812 RESID 74 (E): H 8.782 8.782 8.579 0.203 RESID 75 (Y): N 122.109 122.109 120.199 1.910 RESID 75 (Y): HA 4.012 4.012 4.328 -0.316 RESID 75 (Y): C 175.383 175.383 177.158 -1.775 RESID 75 (Y): CA 60.223 60.223 60.602 -0.379 RESID 75 (Y): CB 38.790 38.790 38.666 0.124 RESID 75 (Y): H 8.619 8.619 8.587 0.032 RESID 76 (S): N 117.790 117.790 116.367 1.423 RESID 76 (S): HA 3.326 3.326 4.298 -0.972 RESID 76 (S): C 176.930 176.930 176.969 -0.039 RESID 76 (S): CA 62.377 62.377 61.750 0.627 RESID 76 (S): CB 62.573 62.573 62.860 -0.287 RESID 76 (S): H 8.654 8.654 8.138 0.516 RESID 77 (V): N 123.033 123.033 123.051 -0.018 RESID 77 (V): HA 3.579 3.579 3.782 -0.203 RESID 77 (V): C 178.969 178.969 177.865 1.104 RESID 77 (V): CA 66.096 66.096 66.204 -0.108 RESID 77 (V): CB 31.977 31.977 31.574 0.403 RESID 77 (V): H 7.844 7.844 8.533 -0.689 RESID 78 (F): N 121.473 121.473 121.945 -0.472 RESID 78 (F): HA 4.348 4.348 4.109 0.239 RESID 78 (F): C 177.726 177.726 177.831 -0.105 RESID 78 (F): CA 59.329 59.329 60.261 -0.932 RESID 78 (F): CB 38.544 38.544 38.428 0.116 RESID 78 (F): H 7.439 7.439 7.586 -0.147 RESID 79 (L): N 118.574 118.574 118.821 -0.247 RESID 79 (L): HA 3.230 3.230 3.224 0.006 RESID 79 (L): C 178.837 178.837 178.815 0.022 RESID 79 (L): CA 57.730 57.730 57.966 -0.236 RESID 79 (L): CB 40.452 40.452 41.163 -0.711 RESID 79 (L): H 8.298 8.298 8.189 0.109 RESID 80 (S): N 112.827 112.827 114.715 -1.888 RESID 80 (S): HA 3.978 3.978 4.088 -0.110 RESID 80 (S): C 175.796 175.796 176.998 -1.202 RESID 80 (S): CA 62.278 62.278 61.763 0.515 RESID 80 (S): CB 63.148 63.148 62.841 0.307 RESID 80 (S): H 7.728 7.728 8.405 -0.677 RESID 81 (S): N 117.584 117.584 119.422 -1.838 RESID 81 (S): HA 4.151 4.151 4.151 -0.000 RESID 81 (S): C 176.761 176.761 176.730 0.031 RESID 81 (S): CA 61.673 61.673 61.397 0.276 RESID 81 (S): CB 62.441 62.441 62.500 -0.059 RESID 81 (S): H 7.703 7.703 8.303 -0.600 RESID 82 (I): N 122.194 122.194 123.204 -1.010 RESID 82 (I): HA 3.648 3.648 3.624 0.024 RESID 82 (I): C 178.743 178.743 177.506 1.237 RESID 82 (I): CA 64.149 64.149 65.219 -1.069 RESID 82 (I): CB 36.725 36.725 36.988 -0.263 RESID 82 (I): H 7.490 7.490 7.982 -0.492 RESID 83 (A): N 123.288 123.288 121.802 1.486 RESID 83 (A): HA 3.814 3.814 3.969 -0.155 RESID 83 (A): C 179.019 179.019 180.014 -0.995 RESID 83 (A): CA 55.527 55.527 55.049 0.478 RESID 83 (A): CB 17.649 17.649 18.255 -0.606 RESID 83 (A): H 8.190 8.190 7.695 0.495 RESID 84 (M): N 114.549 114.549 118.312 -3.763 RESID 84 (M): HA 4.660 4.660 4.023 0.637 RESID 84 (M): C 174.776 174.776 178.458 -3.682 RESID 84 (M): CA 58.603 58.603 59.482 -0.879 RESID 84 (M): CB 37.147 37.147 32.662 4.485 RESID 84 (M): H 8.060 8.060 8.357 -0.297 RESID 85 (M): N 114.638 114.638 118.599 -3.961 RESID 85 (M): HA 4.079 4.079 4.222 -0.143 RESID 85 (M): C 178.153 178.153 179.105 -0.952 RESID 85 (M): CA 58.444 58.444 57.032 1.412 RESID 85 (M): CB 32.523 32.523 31.043 1.480 RESID 85 (M): H 8.097 8.097 8.568 -0.471 RESID 86 (S): N 114.719 114.719 114.632 0.087 RESID 86 (S): HA 4.184 4.184 4.268 -0.084 RESID 86 (S): C 176.656 176.656 176.785 -0.129 RESID 86 (S): CA 60.867 60.867 61.484 -0.617 RESID 86 (S): CB 63.250 63.250 63.083 0.167 RESID 86 (S): H 8.119 8.119 8.773 -0.654 RESID 87 (N): N 119.754 119.754 119.674 0.080 RESID 87 (N): HA 4.578 4.578 4.499 0.079 RESID 87 (N): C 176.062 176.062 177.496 -1.434 RESID 87 (N): CA 56.176 56.176 56.227 -0.051 RESID 87 (N): CB 38.748 38.748 38.711 0.037 RESID 87 (N): H 8.328 8.328 7.784 0.544 RESID 88 (E): N 117.928 117.928 119.637 -1.709 RESID 88 (E): HA 3.739 3.739 4.068 -0.329 RESID 88 (E): C 177.870 177.870 179.152 -1.282 RESID 88 (E): CA 58.932 58.932 59.010 -0.078 RESID 88 (E): CB 29.281 29.281 29.407 -0.126 RESID 88 (E): H 7.747 7.747 8.714 -0.967 RESID 89 (F): N 116.133 116.133 119.937 -3.804 RESID 89 (F): HA 4.169 4.169 4.352 -0.183 RESID 89 (F): C 176.404 176.404 176.696 -0.292 RESID 89 (F): CA 59.056 59.056 59.086 -0.030 RESID 89 (F): CB 38.842 38.842 39.279 -0.437 RESID 89 (F): H 7.465 7.465 8.152 -0.687 RESID 90 (F): N 119.130 119.130 120.476 -1.346 RESID 90 (F): HA 4.055 4.055 4.041 0.014 RESID 90 (F): C 176.420 176.420 176.476 -0.056 RESID 90 (F): CA 59.770 59.770 60.870 -1.100 RESID 90 (F): CB 39.313 39.313 39.332 -0.019 RESID 90 (F): H 7.537 7.537 7.418 0.119 RESID 91 (E): N 118.971 118.971 117.210 1.761 RESID 91 (E): HA 3.740 3.740 4.101 -0.361 RESID 91 (E): C 176.491 176.491 177.194 -0.703 RESID 91 (E): CA 57.231 57.231 57.050 0.181 RESID 91 (E): CB 30.048 30.048 29.944 0.104 RESID 91 (E): H 7.938 7.938 7.948 -0.010 RESID 92 (G): N 105.912 105.912 106.000 -0.088 RESID 92 (G): C 173.288 173.288 173.841 -0.553 RESID 92 (G): CA 45.064 45.064 45.133 -0.069 RESID 92 (G): H 7.201 7.201 7.642 -0.441 RESID 93 (F): N 118.877 118.877 115.172 3.705 RESID 93 (F): C 174.128 174.128 172.830 1.298 RESID 93 (F): CA 56.209 56.209 54.205 2.004 RESID 93 (F): CB 38.770 38.770 39.499 -0.729 RESID 93 (F): H 7.844 7.844 7.282 0.562 RESID 94 (P): HA 4.206 4.206 4.633 -0.427 RESID 94 (P): C 176.669 176.669 175.720 0.949 RESID 94 (P): CA 63.701 63.701 63.027 0.674 RESID 94 (P): CB 31.836 31.836 30.648 1.188 RESID 95 (D): N 118.031 118.031 123.453 -5.422 RESID 95 (D): HA 4.407 4.407 4.602 -0.195 RESID 95 (D): C 176.139 176.139 176.854 -0.715 RESID 95 (D): CA 54.481 54.481 54.269 0.212 RESID 95 (D): CB 41.021 41.021 41.434 -0.413 RESID 95 (D): H 8.144 8.144 8.823 -0.679 RESID 96 (K): N 119.472 119.472 118.231 1.241 RESID 96 (K): HA 4.137 4.137 4.250 -0.113 RESID 96 (K): C 176.212 176.212 177.100 -0.888 RESID 96 (K): CA 56.179 56.179 57.688 -1.510 RESID 96 (K): CB 32.783 32.783 32.778 0.006 RESID 96 (K): H 7.980 7.980 7.478 0.502 RESID 97 (Q): N 120.185 120.185 118.333 1.852 RESID 97 (Q): HA 4.421 4.421 4.564 -0.143 RESID 97 (Q): C 173.700 173.700 174.845 -1.145 RESID 97 (Q): CA 53.803 53.803 53.060 0.743 RESID 97 (Q): CB 28.732 28.732 27.896 0.836 RESID 97 (Q): H 8.007 8.007 7.773 0.234 RESID 98 (P): HA 4.243 4.243 4.797 -0.554 RESID 98 (P): C 176.605 176.605 175.842 0.763 RESID 98 (P): CA 63.014 63.014 62.688 0.326 RESID 98 (P): CB 31.937 31.937 31.068 0.869 RESID 99 (R): N 120.677 120.677 120.036 0.641 RESID 99 (R): HA 4.145 4.145 4.282 -0.137 RESID 99 (R): C 176.053 176.053 177.641 -1.588 RESID 99 (R): CA 55.972 55.972 57.340 -1.369 RESID 99 (R): CB 30.894 30.894 30.230 0.664 RESID 99 (R): H 8.254 8.254 7.890 0.364 RESID 100 (K): N 122.775 122.775 119.257 3.518 RESID 100 (K): HA 4.144 4.144 4.321 -0.177 RESID 100 (K): C 175.376 175.376 176.473 -1.097 RESID 100 (K): CA 56.396 56.396 56.348 0.048 RESID 100 (K): CB 33.289 33.289 32.912 0.377 RESID 100 (K): H 8.230 8.230 8.363 -0.133 N HA C CA CB H RESID 3 (S): 4.793 ----- -1.349 -2.720 1.865 1.925 RESID 4 (P): ----- ----- 1.505 0.099 0.372 ----- RESID 5 (L): -0.521 0.158 -0.533 -0.537 0.896 0.627 RESID 6 (E): 1.043 -0.290 0.826 0.968 0.852 -0.376 RESID 7 (K): -0.122 -0.194 -0.026 1.585 0.327 0.591 RESID 8 (A): -0.037 -0.186 0.162 0.757 0.191 -0.080 RESID 9 (L): -0.557 0.108 0.271 0.667 0.607 0.055 RESID 10 (D): -1.720 0.036 1.038 0.128 -0.171 -0.013 RESID 11 (V): 0.647 0.097 2.327 0.640 0.021 0.522 RESID 12 (M): 3.081 -0.134 1.737 3.923 0.831 0.808 RESID 13 (V): 0.653 1.599 0.313 0.695 3.108 0.838 RESID 14 (S): 0.289 0.507 2.282 1.462 0.202 1.549 RESID 15 (T): -1.122 0.393 -1.805 0.802 -0.132 0.905 RESID 16 (F): -0.692 -0.469 -0.898 2.946 2.759 -0.594 RESID 17 (H): -2.161 0.229 -0.492 -0.093 0.790 -0.344 RESID 18 (K): 0.596 -0.341 -0.638 0.075 0.002 0.269 RESID 19 (Y): -3.982 -0.323 -1.553 -0.912 0.758 -0.991 RESID 20 (S): -2.111 -1.357 0.494 0.814 -2.479 -0.222 RESID 21 (G): 0.973 ----- -0.863 0.769 ----- -0.237 RESID 22 (K): 1.538 -0.669 0.429 2.611 -0.917 -1.024 RESID 23 (E): -3.224 -0.081 0.298 -0.599 2.411 0.451 RESID 24 (G): 0.222 ----- -0.696 -0.285 ----- 0.250 RESID 25 (D): 2.451 -0.573 3.355 1.857 -0.573 0.350 RESID 26 (K): 12.343 -0.419 1.037 1.347 -2.637 0.825 RESID 27 (F): 0.280 0.679 -0.560 -1.475 -1.107 0.387 RESID 28 (K): -5.399 0.042 -0.759 0.406 1.607 -0.621 RESID 29 (L): 0.121 -0.092 -0.884 -0.760 1.185 0.481 RESID 30 (N): 0.154 -0.405 -1.769 -1.193 -2.061 1.371 RESID 31 (K): -4.433 -0.017 -0.456 0.237 0.330 -0.678 RESID 32 (S): -0.240 -0.166 1.192 -0.235 0.179 -0.768 RESID 33 (E): 1.299 -0.226 -0.547 -0.500 1.430 0.894 RESID 34 (L): 0.053 -0.303 -0.954 0.161 1.226 0.170 RESID 35 (K): -3.762 0.064 -0.049 0.286 0.204 -0.317 RESID 36 (E): 0.143 -0.272 -2.597 0.763 -0.284 -0.525 RESID 37 (L): -0.348 -0.430 0.812 2.077 0.203 -0.373 RESID 38 (L): -3.285 -0.542 -1.844 0.460 1.166 0.017 RESID 39 (T): -2.118 -0.321 -0.778 0.087 0.817 -0.807 RESID 40 (R): -4.395 -0.124 0.026 -0.463 0.516 0.016 RESID 41 (E): -4.675 0.424 0.613 -1.919 -0.435 0.072 RESID 42 (L): -2.118 0.079 -0.177 0.456 2.216 -0.227 RESID 43 (P): ----- -0.167 1.473 -0.176 -1.106 ----- RESID 44 (S): 2.021 -0.155 -0.887 -0.291 -0.510 0.454 RESID 45 (F): -0.301 -0.134 -1.020 -0.825 0.554 0.313 RESID 46 (L): 1.996 -0.451 -0.985 1.277 1.078 -0.035 RESID 47 (G): -5.142 ----- -1.078 -0.799 ----- -0.180 RESID 48 (K): 1.974 -0.002 0.239 -0.608 -0.506 1.068 RESID 49 (R): 1.053 -0.135 1.227 -0.018 -1.276 0.279 RESID 50 (T): -4.503 -0.193 0.232 0.068 -0.137 -0.229 RESID 51 (D): -4.759 -0.189 -0.285 0.141 -1.631 0.131 RESID 52 (E): -2.198 -0.107 0.541 -0.727 -0.344 -0.502 RESID 53 (A): -0.402 -0.061 1.157 -0.001 -0.181 -0.376 RESID 54 (A): -0.935 -0.098 1.164 0.200 0.226 0.127 RESID 55 (F): -0.081 -0.201 -0.731 0.141 0.433 -0.238 RESID 56 (Q): -1.808 -0.249 0.454 -0.292 -0.190 -0.355 RESID 57 (K): -1.208 -0.298 -1.209 0.218 0.043 -0.521 RESID 58 (L): -3.233 -0.005 0.331 0.125 -0.003 -0.894 RESID 59 (M): -3.007 -0.282 -0.394 -0.848 -1.163 -0.680 RESID 60 (S): -3.012 -0.097 -0.901 0.398 0.635 -0.196 RESID 61 (N): -2.935 -0.205 -0.748 -0.369 0.249 -0.327 RESID 62 (L): 0.448 -0.180 0.514 0.548 1.200 -0.300 RESID 63 (D): -2.942 -0.287 -0.051 -1.516 -0.608 -0.544 RESID 64 (S): -2.174 -0.095 -0.384 -0.227 -0.212 -0.337 RESID 65 (N): -2.909 0.113 -0.807 -1.642 -1.343 -0.005 RESID 66 (R): -2.249 -0.357 -0.171 0.167 -0.231 -0.195 RESID 67 (D): -1.806 -0.046 0.520 -1.203 -0.821 0.101 RESID 68 (N): 1.235 -0.338 -0.103 0.944 0.179 0.817 RESID 69 (E): -0.955 -0.241 0.410 -0.176 2.688 0.030 RESID 70 (V): -1.280 0.849 -0.375 -2.304 1.312 1.119 RESID 71 (D): -0.322 -0.352 -2.834 -0.584 -0.850 -0.667 RESID 72 (F): -0.887 ----- -0.621 3.503 1.095 0.624 RESID 73 (Q): 1.569 -0.285 0.424 0.450 -0.680 -1.097 RESID 74 (E): 0.585 -0.210 1.337 -0.233 0.812 0.203 RESID 75 (Y): 1.910 -0.316 -1.775 -0.379 0.124 0.032 RESID 76 (S): 1.423 -0.972 -0.039 0.627 -0.287 0.516 RESID 77 (V): -0.018 -0.203 1.104 -0.108 0.403 -0.689 RESID 78 (F): -0.472 0.239 -0.105 -0.932 0.116 -0.147 RESID 79 (L): -0.247 0.006 0.022 -0.236 -0.711 0.109 RESID 80 (S): -1.888 -0.110 -1.202 0.515 0.307 -0.677 RESID 81 (S): -1.838 -0.000 0.031 0.276 -0.059 -0.600 RESID 82 (I): -1.010 0.024 1.237 -1.069 -0.263 -0.492 RESID 83 (A): 1.486 -0.155 -0.995 0.478 -0.606 0.495 RESID 84 (M): -3.763 0.637 -3.682 -0.879 4.485 -0.297 RESID 85 (M): -3.961 -0.143 -0.952 1.412 1.480 -0.471 RESID 86 (S): 0.087 -0.084 -0.129 -0.617 0.167 -0.654 RESID 87 (N): 0.080 0.079 -1.434 -0.051 0.037 0.544 RESID 88 (E): -1.709 -0.329 -1.282 -0.078 -0.126 -0.967 RESID 89 (F): -3.804 -0.183 -0.292 -0.030 -0.437 -0.687 RESID 90 (F): -1.346 0.014 -0.056 -1.100 -0.019 0.119 RESID 91 (E): 1.761 -0.361 -0.703 0.181 0.104 -0.010 RESID 92 (G): -0.088 ----- -0.553 -0.069 ----- -0.441 RESID 93 (F): 3.705 ----- 1.298 2.004 -0.729 0.562 RESID 94 (P): ----- -0.427 0.949 0.674 1.188 ----- RESID 95 (D): -5.422 -0.195 -0.715 0.212 -0.413 -0.679 RESID 96 (K): 1.241 -0.113 -0.888 -1.510 0.006 0.502 RESID 97 (Q): 1.852 -0.143 -1.145 0.743 0.836 0.234 RESID 98 (P): ----- -0.554 0.763 0.326 0.869 ----- RESID 99 (R): 0.641 -0.137 -1.588 -1.369 0.664 0.364 RESID 100 (K): 3.518 -0.177 -1.097 0.048 0.377 -0.133 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 94 Average Difference: 0.664 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 99 Average Difference: 0.122 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 99 Average Difference: 0.223 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 99 Average Difference: -0.101 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 95 Average Difference: -0.250 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 94 Average Difference: 0.007 +/- 0.599 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.584 -0.375 RESID 2 (A): C 173.983 173.983 177.643 -3.660 RESID 2 (A): CA 51.602 51.602 51.450 0.152 RESID 2 (A): CB 19.876 19.876 17.292 2.584 RESID 3 (S): N 121.630 121.630 119.504 2.126 RESID 3 (S): C 172.689 172.689 173.680 -0.991 RESID 3 (S): CA 56.943 56.943 59.282 -2.339 RESID 3 (S): CB 63.102 63.102 61.333 1.769 RESID 3 (S): H 9.907 9.907 7.958 1.949 RESID 4 (P): C 179.695 179.695 177.988 1.707 RESID 4 (P): CA 65.734 65.734 65.617 0.117 RESID 4 (P): CB 31.780 31.780 31.434 0.346 RESID 5 (L): N 118.522 118.522 118.618 -0.096 RESID 5 (L): HA 4.031 4.031 3.979 0.052 RESID 5 (L): C 177.968 177.968 178.401 -0.433 RESID 5 (L): CA 57.648 57.648 58.204 -0.556 RESID 5 (L): CB 42.635 42.635 41.801 0.834 RESID 5 (L): H 8.277 8.277 7.580 0.697 RESID 6 (E): N 118.997 118.997 118.090 0.907 RESID 6 (E): HA 3.696 3.696 4.045 -0.349 RESID 6 (E): C 180.177 180.177 179.387 0.790 RESID 6 (E): CA 60.339 60.339 59.236 1.103 RESID 6 (E): CB 29.834 29.834 29.018 0.816 RESID 6 (E): H 8.130 8.130 7.961 0.169 RESID 7 (K): N 117.838 117.838 118.180 -0.342 RESID 7 (K): HA 3.996 3.996 4.241 -0.245 RESID 7 (K): C 178.764 178.764 178.720 0.044 RESID 7 (K): CA 59.356 59.356 57.503 1.853 RESID 7 (K): CB 32.159 32.159 31.750 0.409 RESID 7 (K): H 8.341 8.341 7.692 0.649 RESID 8 (A): N 122.327 122.327 122.512 -0.185 RESID 8 (A): HA 3.979 3.979 4.224 -0.245 RESID 8 (A): C 179.482 179.482 179.401 0.081 RESID 8 (A): CA 55.168 55.168 54.505 0.663 RESID 8 (A): CB 18.294 18.294 18.032 0.262 RESID 8 (A): H 8.082 8.082 8.079 0.003 RESID 9 (L): N 118.212 118.212 118.256 -0.044 RESID 9 (L): HA 3.947 3.947 3.901 0.046 RESID 9 (L): C 178.844 178.844 178.644 0.200 RESID 9 (L): CA 58.209 58.209 57.593 0.616 RESID 9 (L): CB 41.616 41.616 41.022 0.594 RESID 9 (L): H 8.042 8.042 7.832 0.210 RESID 10 (D): N 117.997 117.997 119.145 -1.148 RESID 10 (D): HA 4.387 4.387 4.417 -0.030 RESID 10 (D): C 179.582 179.582 178.352 1.230 RESID 10 (D): CA 57.770 57.770 57.197 0.573 RESID 10 (D): CB 40.994 40.994 41.252 -0.258 RESID 10 (D): H 7.587 7.587 7.620 -0.033 RESID 11 (V): N 120.702 120.702 119.895 0.807 RESID 11 (V): HA 3.737 3.737 3.901 -0.164 RESID 11 (V): C 180.061 180.061 178.347 1.714 RESID 11 (V): CA 66.144 66.144 65.480 0.664 RESID 11 (V): CB 31.626 31.626 30.936 0.690 RESID 11 (V): H 8.099 8.099 7.933 0.166 RESID 12 (M): N 123.185 123.185 120.599 2.586 RESID 12 (M): HA 3.921 3.921 4.429 -0.508 RESID 12 (M): C 178.871 178.871 177.839 1.032 RESID 12 (M): CA 60.784 60.784 58.883 1.901 RESID 12 (M): CB 32.579 32.579 31.317 1.262 RESID 12 (M): H 8.454 8.454 7.887 0.567 RESID 13 (V): N 118.900 118.900 119.608 -0.708 RESID 13 (V): HA 3.925 3.925 3.909 0.016 RESID 13 (V): C 177.712 177.712 178.313 -0.601 RESID 13 (V): CA 66.680 66.680 67.353 -0.673 RESID 13 (V): CB 33.247 33.247 31.287 1.960 RESID 13 (V): H 8.117 8.117 7.599 0.518 RESID 14 (S): N 114.675 114.675 115.828 -1.153 RESID 14 (S): HA 3.966 3.966 4.761 -0.795 RESID 14 (S): C 178.306 178.306 177.057 1.249 RESID 14 (S): CA 61.937 61.937 61.551 0.386 RESID 14 (S): CB 62.474 62.474 62.815 -0.341 RESID 14 (S): H 8.935 8.935 7.761 1.174 RESID 15 (T): N 117.582 117.582 120.479 -2.897 RESID 15 (T): HA 4.190 4.190 4.126 0.064 RESID 15 (T): C 174.459 174.459 176.219 -1.760 RESID 15 (T): CA 67.683 67.683 67.168 0.515 RESID 15 (T): CB 68.187 68.187 68.734 -0.547 RESID 15 (T): H 8.543 8.543 8.526 0.017 RESID 16 (F): N 118.606 118.606 122.320 -3.714 RESID 16 (F): HA 3.369 3.369 3.905 -0.536 RESID 16 (F): C 176.480 176.480 177.724 -1.244 RESID 16 (F): CA 62.481 62.481 61.906 0.576 RESID 16 (F): CB 39.236 39.236 38.895 0.341 RESID 16 (F): H 6.809 6.809 8.481 -1.672 RESID 17 (H): N 114.536 114.536 119.103 -4.567 RESID 17 (H): HA 4.726 4.726 4.478 0.248 RESID 17 (H): C 177.124 177.124 177.711 -0.587 RESID 17 (H): CA 57.727 57.727 59.850 -2.123 RESID 17 (H): CB 30.148 30.148 29.863 0.285 RESID 17 (H): H 6.955 6.955 8.129 -1.174 RESID 18 (K): N 120.739 120.739 120.328 0.411 RESID 18 (K): HA 3.718 3.718 3.972 -0.254 RESID 18 (K): C 177.006 177.006 178.738 -1.732 RESID 18 (K): CA 58.868 58.868 59.337 -0.469 RESID 18 (K): CB 32.114 32.114 32.408 -0.294 RESID 18 (K): H 7.820 7.820 7.838 -0.018 RESID 19 (Y): N 112.545 112.545 117.073 -4.528 RESID 19 (Y): HA 4.139 4.139 4.254 -0.115 RESID 19 (Y): C 176.218 176.218 177.938 -1.720 RESID 19 (Y): CA 59.898 59.898 61.063 -1.165 RESID 19 (Y): CB 40.457 40.457 38.631 1.826 RESID 19 (Y): H 6.730 6.730 7.676 -0.946 RESID 20 (S): N 113.404 113.404 115.361 -1.957 RESID 20 (S): HA 3.385 3.385 3.955 -0.570 RESID 20 (S): C 176.961 176.961 175.854 1.107 RESID 20 (S): CA 61.866 61.866 61.381 0.485 RESID 20 (S): CB 60.904 60.904 62.728 -1.824 RESID 20 (S): H 8.493 8.493 8.017 0.476 RESID 21 (G): N 109.001 109.001 106.788 2.213 RESID 21 (G): C 173.502 173.502 174.316 -0.814 RESID 21 (G): CA 45.539 45.539 45.042 0.497 RESID 21 (G): H 7.512 7.512 7.817 -0.305 RESID 22 (K): N 120.754 120.754 119.031 1.723 RESID 22 (K): HA 3.795 3.795 4.169 -0.374 RESID 22 (K): C 177.354 177.354 176.682 0.672 RESID 22 (K): CA 60.007 60.007 57.586 2.421 RESID 22 (K): CB 32.983 32.983 33.240 -0.257 RESID 22 (K): H 6.958 6.958 7.447 -0.489 RESID 23 (E): N 115.305 115.305 117.239 -1.934 RESID 23 (E): HA 4.458 4.458 4.361 0.097 RESID 23 (E): C 176.733 176.733 175.345 1.388 RESID 23 (E): CA 54.435 54.435 55.500 -1.065 RESID 23 (E): CB 34.354 34.354 32.038 2.316 RESID 23 (E): H 9.425 9.425 7.688 1.737 RESID 24 (G): N 112.542 112.542 114.878 -2.336 RESID 24 (G): C 173.486 173.486 173.534 -0.048 RESID 24 (G): CA 46.342 46.342 44.608 1.734 RESID 24 (G): H 8.879 8.879 8.433 0.446 RESID 25 (D): N 125.117 125.117 124.476 0.641 RESID 25 (D): HA 4.283 4.283 4.803 -0.520 RESID 25 (D): C 179.177 179.177 176.663 2.514 RESID 25 (D): CA 55.114 55.114 53.543 1.571 RESID 25 (D): CB 41.736 41.736 42.169 -0.433 RESID 25 (D): H 8.423 8.423 8.501 -0.078 RESID 26 (K): N 131.175 131.175 122.180 8.995 RESID 26 (K): HA 4.196 4.196 4.078 0.118 RESID 26 (K): C 176.638 176.638 175.432 1.206 RESID 26 (K): CA 57.968 57.968 57.853 0.115 RESID 26 (K): CB 31.223 31.223 32.049 -0.826 RESID 26 (K): H 9.247 9.247 8.443 0.804 RESID 27 (F): N 118.593 118.593 113.195 5.398 RESID 27 (F): HA 4.699 4.699 4.962 -0.263 RESID 27 (F): C 173.452 173.452 174.491 -1.039 RESID 27 (F): CA 56.032 56.032 56.672 -0.640 RESID 27 (F): CB 39.091 39.091 39.218 -0.126 RESID 27 (F): H 9.335 9.335 7.756 1.579 RESID 28 (K): N 113.854 113.854 119.373 -5.519 RESID 28 (K): HA 5.004 5.004 5.230 -0.226 RESID 28 (K): C 174.468 174.468 175.239 -0.771 RESID 28 (K): CA 55.287 55.287 55.308 -0.021 RESID 28 (K): CB 39.018 39.018 37.163 1.855 RESID 28 (K): H 6.985 6.985 7.534 -0.549 RESID 29 (L): N 124.858 124.858 126.032 -1.174 RESID 29 (L): HA 5.013 5.013 4.428 0.585 RESID 29 (L): C 175.791 175.791 175.879 -0.088 RESID 29 (L): CA 52.599 52.599 53.706 -1.107 RESID 29 (L): CB 43.557 43.557 41.556 2.001 RESID 29 (L): H 9.454 9.454 9.032 0.422 RESID 30 (N): N 122.896 122.896 122.069 0.827 RESID 30 (N): HA 4.578 4.578 5.068 -0.490 RESID 30 (N): C 174.969 174.969 176.520 -1.551 RESID 30 (N): CA 51.098 51.098 52.051 -0.953 RESID 30 (N): CB 37.358 37.358 39.655 -2.297 RESID 30 (N): H 9.560 9.560 8.091 1.469 RESID 31 (K): N 115.136 115.136 120.262 -5.126 RESID 31 (K): HA 3.870 3.870 3.807 0.063 RESID 31 (K): C 177.992 177.992 178.525 -0.533 RESID 31 (K): CA 61.035 61.035 60.617 0.418 RESID 31 (K): CB 32.205 32.205 31.960 0.245 RESID 31 (K): H 8.204 8.204 8.739 -0.535 RESID 32 (S): N 113.755 113.755 115.312 -1.557 RESID 32 (S): HA 3.939 3.939 3.962 -0.023 RESID 32 (S): C 177.484 177.484 176.621 0.863 RESID 32 (S): CA 61.374 61.374 61.717 -0.343 RESID 32 (S): CB 62.733 62.733 62.733 0.000 RESID 32 (S): H 7.575 7.575 8.088 -0.513 RESID 33 (E): N 122.657 122.657 121.833 0.824 RESID 33 (E): HA 3.913 3.913 4.112 -0.199 RESID 33 (E): C 178.560 178.560 178.870 -0.310 RESID 33 (E): CA 58.842 58.842 58.378 0.464 RESID 33 (E): CB 31.199 31.199 29.288 1.911 RESID 33 (E): H 8.608 8.608 7.619 0.989 RESID 34 (L): N 117.375 117.375 122.340 -4.965 RESID 34 (L): HA 3.805 3.805 3.735 0.070 RESID 34 (L): C 177.693 177.693 178.108 -0.415 RESID 34 (L): CA 57.776 57.776 58.527 -0.751 RESID 34 (L): CB 41.697 41.697 41.723 -0.026 RESID 34 (L): H 8.859 8.859 8.745 0.114 RESID 35 (K): N 117.418 117.418 119.022 -1.604 RESID 35 (K): HA 3.526 3.526 3.727 -0.201 RESID 35 (K): C 179.129 179.129 178.822 0.307 RESID 35 (K): CA 60.166 60.166 60.567 -0.401 RESID 35 (K): CB 31.759 31.759 32.061 -0.302 RESID 35 (K): H 7.901 7.901 8.276 -0.375 RESID 36 (E): N 120.491 120.491 119.401 1.090 RESID 36 (E): HA 3.719 3.719 4.046 -0.327 RESID 36 (E): C 176.354 176.354 179.237 -2.883 RESID 36 (E): CA 59.969 59.969 59.077 0.892 RESID 36 (E): CB 29.393 29.393 29.724 -0.331 RESID 36 (E): H 7.619 7.619 7.614 0.005 RESID 37 (L): N 120.058 120.058 121.152 -1.094 RESID 37 (L): HA 2.425 2.425 2.769 -0.344 RESID 37 (L): C 179.412 179.412 178.548 0.864 RESID 37 (L): CA 59.437 59.437 57.568 1.869 RESID 37 (L): CB 41.804 41.804 41.481 0.323 RESID 37 (L): H 7.762 7.762 8.021 -0.259 RESID 38 (L): N 116.987 116.987 119.339 -2.352 RESID 38 (L): HA 3.665 3.665 4.077 -0.412 RESID 38 (L): C 178.279 178.279 179.638 -1.359 RESID 38 (L): CA 58.678 58.678 58.386 0.292 RESID 38 (L): CB 42.314 42.314 40.699 1.615 RESID 38 (L): H 8.532 8.532 8.503 0.029 RESID 39 (T): N 108.650 108.650 111.590 -2.940 RESID 39 (T): HA 3.693 3.693 4.003 -0.310 RESID 39 (T): C 176.231 176.231 176.773 -0.542 RESID 39 (T): CA 65.997 65.997 65.982 0.015 RESID 39 (T): CB 69.618 69.618 68.610 1.008 RESID 39 (T): H 7.883 7.883 8.591 -0.708 RESID 40 (R): N 115.482 115.482 119.449 -3.967 RESID 40 (R): HA 4.152 4.152 4.307 -0.155 RESID 40 (R): C 178.520 178.520 178.453 0.067 RESID 40 (R): CA 58.035 58.035 58.215 -0.180 RESID 40 (R): CB 31.245 31.245 30.905 0.340 RESID 40 (R): H 8.015 8.015 7.945 0.070 RESID 41 (E): N 112.106 112.106 116.983 -4.877 RESID 41 (E): HA 4.834 4.834 4.376 0.458 RESID 41 (E): C 177.856 177.856 177.069 0.787 RESID 41 (E): CA 55.198 55.198 57.032 -1.834 RESID 41 (E): CB 30.321 30.321 30.637 -0.316 RESID 41 (E): H 8.463 8.463 8.385 0.078 RESID 42 (L): N 119.287 119.287 120.930 -1.643 RESID 42 (L): HA 5.052 5.052 4.956 0.096 RESID 42 (L): C 174.457 174.457 174.561 -0.104 RESID 42 (L): CA 52.838 52.838 52.391 0.447 RESID 42 (L): CB 44.083 44.083 42.081 2.002 RESID 42 (L): H 7.688 7.688 7.597 0.091 RESID 43 (P): HA 4.204 4.204 4.336 -0.132 RESID 43 (P): C 179.969 179.969 178.828 1.141 RESID 43 (P): CA 65.689 65.689 66.103 -0.414 RESID 43 (P): CB 30.827 30.827 31.949 -1.122 RESID 44 (S): N 114.352 114.352 113.547 0.805 RESID 44 (S): HA 4.093 4.093 4.204 -0.111 RESID 44 (S): C 175.709 175.709 176.413 -0.704 RESID 44 (S): CA 60.793 60.793 61.399 -0.606 RESID 44 (S): CB 62.400 62.400 62.873 -0.473 RESID 44 (S): H 8.674 8.674 8.413 0.261 RESID 45 (F): N 121.558 121.558 121.127 0.431 RESID 45 (F): HA 4.152 4.152 4.400 -0.248 RESID 45 (F): C 176.441 176.441 176.576 -0.135 RESID 45 (F): CA 60.334 60.334 60.860 -0.526 RESID 45 (F): CB 39.789 39.789 39.151 0.638 RESID 45 (F): H 7.952 7.952 8.236 -0.284 RESID 46 (L): N 117.590 117.590 117.231 0.359 RESID 46 (L): HA 3.836 3.836 4.472 -0.636 RESID 46 (L): C 178.236 178.236 179.223 -0.987 RESID 46 (L): CA 56.144 56.144 56.285 -0.141 RESID 46 (L): CB 42.516 42.516 42.948 -0.432 RESID 46 (L): H 7.906 7.906 8.488 -0.582 RESID 47 (G): N 104.817 104.817 108.034 -3.217 RESID 47 (G): C 174.665 174.665 175.245 -0.580 RESID 47 (G): CA 45.985 45.985 46.721 -0.736 RESID 47 (G): H 7.646 7.646 7.801 -0.155 RESID 48 (K): N 120.422 120.422 119.239 1.183 RESID 48 (K): HA 4.152 4.152 4.133 0.019 RESID 48 (K): C 177.029 177.029 176.728 0.301 RESID 48 (K): CA 56.480 56.480 57.254 -0.774 RESID 48 (K): CB 32.252 32.252 32.879 -0.627 RESID 48 (K): H 8.400 8.400 7.562 0.838 RESID 49 (R): N 119.815 119.815 117.332 2.483 RESID 49 (R): HA 4.303 4.303 4.445 -0.142 RESID 49 (R): C 175.183 175.183 175.266 -0.083 RESID 49 (R): CA 55.699 55.699 56.473 -0.774 RESID 49 (R): CB 29.507 29.507 32.259 -2.752 RESID 49 (R): H 7.801 7.801 8.029 -0.228 RESID 50 (T): N 110.525 110.525 114.703 -4.178 RESID 50 (T): HA 4.091 4.091 4.027 0.064 RESID 50 (T): C 174.108 174.108 173.735 0.373 RESID 50 (T): CA 61.579 61.579 62.858 -1.279 RESID 50 (T): CB 69.136 69.136 67.536 1.600 RESID 50 (T): H 7.808 7.808 8.335 -0.527 RESID 51 (D): N 121.073 121.073 120.465 0.608 RESID 51 (D): HA 4.560 4.560 4.813 -0.253 RESID 51 (D): C 175.715 175.715 176.652 -0.937 RESID 51 (D): CA 53.054 53.054 52.005 1.049 RESID 51 (D): CB 41.811 41.811 43.933 -2.122 RESID 51 (D): H 7.924 7.924 7.888 0.036 RESID 52 (E): N 120.418 120.418 122.126 -1.708 RESID 52 (E): HA 4.042 4.042 3.439 0.603 RESID 52 (E): C 178.726 178.726 177.452 1.274 RESID 52 (E): CA 59.560 59.560 59.810 -0.250 RESID 52 (E): CB 29.384 29.384 29.527 -0.143 RESID 52 (E): H 8.515 8.515 8.771 -0.256 RESID 53 (A): N 120.807 120.807 120.847 -0.040 RESID 53 (A): HA 4.036 4.036 3.845 0.191 RESID 53 (A): C 180.416 180.416 179.157 1.259 RESID 53 (A): CA 55.141 55.141 54.900 0.241 RESID 53 (A): CB 17.944 17.944 17.997 -0.053 RESID 53 (A): H 8.242 8.242 8.473 -0.231 RESID 54 (A): N 121.069 121.069 122.486 -1.417 RESID 54 (A): HA 3.927 3.927 4.051 -0.124 RESID 54 (A): C 180.846 180.846 179.354 1.492 RESID 54 (A): CA 54.977 54.977 54.863 0.114 RESID 54 (A): CB 18.337 18.337 18.427 -0.090 RESID 54 (A): H 7.874 7.874 7.520 0.354 RESID 55 (F): N 118.066 118.066 118.328 -0.262 RESID 55 (F): HA 3.967 3.967 4.162 -0.195 RESID 55 (F): C 177.160 177.160 177.636 -0.476 RESID 55 (F): CA 62.029 62.029 59.605 2.424 RESID 55 (F): CB 38.832 38.832 37.720 1.112 RESID 55 (F): H 8.013 8.013 8.207 -0.194 RESID 56 (Q): N 118.474 118.474 121.325 -2.851 RESID 56 (Q): HA 3.740 3.740 3.932 -0.192 RESID 56 (Q): C 178.531 178.531 178.021 0.510 RESID 56 (Q): CA 58.832 58.832 58.813 0.019 RESID 56 (Q): CB 27.854 27.854 27.797 0.057 RESID 56 (Q): H 8.265 8.265 7.859 0.406 RESID 57 (K): N 119.207 119.207 120.345 -1.138 RESID 57 (K): HA 3.853 3.853 4.108 -0.255 RESID 57 (K): C 178.458 178.458 179.665 -1.207 RESID 57 (K): CA 59.077 59.077 58.699 0.378 RESID 57 (K): CB 32.134 32.134 32.004 0.130 RESID 57 (K): H 7.622 7.622 7.966 -0.344 RESID 58 (L): N 119.398 119.398 122.203 -2.805 RESID 58 (L): HA 3.905 3.905 3.982 -0.077 RESID 58 (L): C 178.444 178.444 178.137 0.307 RESID 58 (L): CA 58.121 58.121 57.941 0.180 RESID 58 (L): CB 41.654 41.654 41.756 -0.102 RESID 58 (L): H 7.504 7.504 8.480 -0.976 RESID 59 (M): N 116.434 116.434 119.368 -2.934 RESID 59 (M): HA 3.614 3.614 3.862 -0.248 RESID 59 (M): C 177.513 177.513 177.821 -0.308 RESID 59 (M): CA 58.765 58.765 59.994 -1.229 RESID 59 (M): CB 31.060 31.060 32.458 -1.397 RESID 59 (M): H 8.049 8.049 8.654 -0.605 RESID 60 (S): N 111.447 111.447 114.498 -3.051 RESID 60 (S): HA 4.066 4.066 4.144 -0.078 RESID 60 (S): C 175.986 175.986 176.985 -0.999 RESID 60 (S): CA 61.416 61.416 61.098 0.318 RESID 60 (S): CB 62.945 62.945 62.248 0.697 RESID 60 (S): H 7.839 7.839 8.156 -0.317 RESID 61 (N): N 117.559 117.559 121.025 -3.466 RESID 61 (N): HA 4.350 4.350 4.561 -0.211 RESID 61 (N): C 176.377 176.377 176.913 -0.536 RESID 61 (N): CA 55.003 55.003 55.420 -0.417 RESID 61 (N): CB 38.873 38.873 38.497 0.376 RESID 61 (N): H 7.615 7.615 7.866 -0.251 RESID 62 (L): N 117.926 117.926 116.914 1.012 RESID 62 (L): HA 4.028 4.028 4.254 -0.226 RESID 62 (L): C 178.394 178.394 177.679 0.715 RESID 62 (L): CA 56.997 56.997 56.465 0.532 RESID 62 (L): CB 43.402 43.402 42.136 1.266 RESID 62 (L): H 7.719 7.719 8.060 -0.341 RESID 63 (D): N 115.899 115.899 119.182 -3.283 RESID 63 (D): HA 4.568 4.568 4.528 0.040 RESID 63 (D): C 176.866 176.866 176.364 0.502 RESID 63 (D): CA 52.740 52.740 53.837 -1.097 RESID 63 (D): CB 39.486 39.486 39.721 -0.235 RESID 63 (D): H 7.707 7.707 8.458 -0.751 RESID 64 (S): N 121.158 121.158 120.135 1.023 RESID 64 (S): HA 4.080 4.080 4.261 -0.181 RESID 64 (S): C 175.780 175.780 175.453 0.327 RESID 64 (S): CA 60.698 60.698 60.791 -0.093 RESID 64 (S): CB 63.034 63.034 63.431 -0.397 RESID 64 (S): H 8.034 8.034 8.631 -0.597 RESID 65 (N): N 115.443 115.443 117.065 -1.622 RESID 65 (N): HA 4.664 4.664 4.547 0.117 RESID 65 (N): C 174.775 174.775 174.978 -0.203 RESID 65 (N): CA 51.999 51.999 53.364 -1.365 RESID 65 (N): CB 37.171 37.171 38.330 -1.159 RESID 65 (N): H 8.055 8.055 8.330 -0.275 RESID 66 (R): N 114.242 114.242 116.932 -2.690 RESID 66 (R): HA 3.927 3.927 4.476 -0.549 RESID 66 (R): C 175.354 175.354 175.504 -0.150 RESID 66 (R): CA 57.159 57.159 57.112 0.047 RESID 66 (R): CB 26.853 26.853 27.078 -0.226 RESID 66 (R): H 7.560 7.560 7.715 -0.155 RESID 67 (D): N 118.260 118.260 119.026 -0.766 RESID 67 (D): HA 4.602 4.602 4.755 -0.153 RESID 67 (D): C 177.143 177.143 175.663 1.480 RESID 67 (D): CA 53.019 53.019 54.506 -1.487 RESID 67 (D): CB 40.704 40.704 41.318 -0.614 RESID 67 (D): H 8.406 8.406 8.478 -0.072 RESID 68 (N): N 115.091 115.091 115.211 -0.120 RESID 68 (N): HA 3.979 3.979 4.435 -0.456 RESID 68 (N): C 173.046 173.046 173.356 -0.310 RESID 68 (N): CA 55.337 55.337 54.283 1.054 RESID 68 (N): CB 37.890 37.890 37.694 0.196 RESID 68 (N): H 10.021 10.021 8.796 1.225 RESID 69 (E): N 115.671 115.671 116.787 -1.116 RESID 69 (E): HA 4.698 4.698 4.994 -0.296 RESID 69 (E): C 175.335 175.335 175.539 -0.204 RESID 69 (E): CA 54.871 54.871 54.991 -0.120 RESID 69 (E): CB 35.633 35.633 32.960 2.673 RESID 69 (E): H 7.724 7.724 7.796 -0.072 RESID 70 (V): N 124.606 124.606 125.354 -0.748 RESID 70 (V): HA 5.135 5.135 4.121 1.014 RESID 70 (V): C 175.876 175.876 175.569 0.307 RESID 70 (V): CA 61.142 61.142 62.669 -1.528 RESID 70 (V): CB 33.557 33.557 32.847 0.710 RESID 70 (V): H 9.814 9.814 8.761 1.053 RESID 71 (D): N 127.612 127.612 127.203 0.409 RESID 71 (D): HA 5.025 5.025 5.271 -0.246 RESID 71 (D): C 175.018 175.018 177.315 -2.297 RESID 71 (D): CA 52.561 52.561 52.845 -0.284 RESID 71 (D): CB 41.979 41.979 43.022 -1.043 RESID 71 (D): H 8.896 8.896 8.350 0.546 RESID 72 (F): N 117.738 117.738 117.719 0.019 RESID 72 (F): C 177.390 177.390 177.684 -0.294 RESID 72 (F): CA 63.026 63.026 62.326 0.700 RESID 72 (F): CB 39.228 39.228 38.401 0.827 RESID 72 (F): H 8.993 8.993 8.143 0.850 RESID 73 (Q): N 120.479 120.479 118.541 1.938 RESID 73 (Q): HA 3.804 3.804 3.858 -0.054 RESID 73 (Q): C 178.583 178.583 177.989 0.594 RESID 73 (Q): CA 60.060 60.060 59.322 0.738 RESID 73 (Q): CB 27.828 27.828 28.680 -0.853 RESID 73 (Q): H 8.246 8.246 9.170 -0.924 RESID 74 (E): N 120.179 120.179 119.421 0.758 RESID 74 (E): HA 3.844 3.844 4.085 -0.241 RESID 74 (E): C 180.584 180.584 179.305 1.279 RESID 74 (E): CA 59.013 59.013 59.018 -0.005 RESID 74 (E): CB 30.406 30.406 29.334 1.072 RESID 74 (E): H 8.782 8.782 9.103 -0.321 RESID 75 (Y): N 122.109 122.109 121.579 0.530 RESID 75 (Y): HA 4.012 4.012 4.418 -0.406 RESID 75 (Y): C 175.383 175.383 177.742 -2.359 RESID 75 (Y): CA 60.223 60.223 60.678 -0.455 RESID 75 (Y): CB 38.790 38.790 38.541 0.249 RESID 75 (Y): H 8.619 8.619 8.629 -0.010 RESID 76 (S): N 117.790 117.790 115.202 2.588 RESID 76 (S): HA 3.326 3.326 4.004 -0.678 RESID 76 (S): C 176.930 176.930 176.750 0.180 RESID 76 (S): CA 62.377 62.377 61.715 0.662 RESID 76 (S): CB 62.573 62.573 62.795 -0.222 RESID 76 (S): H 8.654 8.654 8.327 0.327 RESID 77 (V): N 123.033 123.033 123.306 -0.273 RESID 77 (V): HA 3.579 3.579 3.869 -0.290 RESID 77 (V): C 178.969 178.969 178.041 0.928 RESID 77 (V): CA 66.096 66.096 65.989 0.107 RESID 77 (V): CB 31.977 31.977 30.933 1.044 RESID 77 (V): H 7.844 7.844 8.362 -0.518 RESID 78 (F): N 121.473 121.473 122.084 -0.611 RESID 78 (F): HA 4.348 4.348 4.078 0.270 RESID 78 (F): C 177.726 177.726 177.092 0.634 RESID 78 (F): CA 59.329 59.329 61.006 -1.677 RESID 78 (F): CB 38.544 38.544 38.485 0.059 RESID 78 (F): H 7.439 7.439 7.986 -0.547 RESID 79 (L): N 118.574 118.574 117.737 0.837 RESID 79 (L): HA 3.230 3.230 3.083 0.147 RESID 79 (L): C 178.837 178.837 178.900 -0.063 RESID 79 (L): CA 57.730 57.730 57.757 -0.027 RESID 79 (L): CB 40.452 40.452 40.981 -0.529 RESID 79 (L): H 8.298 8.298 8.076 0.222 RESID 80 (S): N 112.827 112.827 114.768 -1.941 RESID 80 (S): HA 3.978 3.978 4.009 -0.031 RESID 80 (S): C 175.796 175.796 176.917 -1.121 RESID 80 (S): CA 62.278 62.278 61.810 0.467 RESID 80 (S): CB 63.148 63.148 62.504 0.644 RESID 80 (S): H 7.728 7.728 8.294 -0.566 RESID 81 (S): N 117.584 117.584 119.141 -1.557 RESID 81 (S): HA 4.151 4.151 4.209 -0.058 RESID 81 (S): C 176.761 176.761 176.622 0.139 RESID 81 (S): CA 61.673 61.673 61.495 0.178 RESID 81 (S): CB 62.441 62.441 62.779 -0.338 RESID 81 (S): H 7.703 7.703 8.063 -0.360 RESID 82 (I): N 122.194 122.194 121.211 0.983 RESID 82 (I): HA 3.648 3.648 3.582 0.066 RESID 82 (I): C 178.743 178.743 177.305 1.438 RESID 82 (I): CA 64.149 64.149 65.456 -1.307 RESID 82 (I): CB 36.725 36.725 37.337 -0.613 RESID 82 (I): H 7.490 7.490 8.004 -0.513 RESID 83 (A): N 123.288 123.288 121.630 1.658 RESID 83 (A): HA 3.814 3.814 3.937 -0.123 RESID 83 (A): C 179.019 179.019 179.850 -0.831 RESID 83 (A): CA 55.527 55.527 54.968 0.559 RESID 83 (A): CB 17.649 17.649 18.151 -0.502 RESID 83 (A): H 8.190 8.190 7.534 0.656 RESID 84 (M): N 114.549 114.549 118.816 -4.267 RESID 84 (M): HA 4.660 4.660 3.989 0.671 RESID 84 (M): C 174.776 174.776 178.556 -3.780 RESID 84 (M): CA 58.603 58.603 59.468 -0.865 RESID 84 (M): CB 37.147 37.147 32.606 4.540 RESID 84 (M): H 8.060 8.060 8.499 -0.439 RESID 85 (M): N 114.638 114.638 118.198 -3.560 RESID 85 (M): HA 4.079 4.079 4.159 -0.080 RESID 85 (M): C 178.153 178.153 179.228 -1.075 RESID 85 (M): CA 58.444 58.444 57.484 0.960 RESID 85 (M): CB 32.523 32.523 30.931 1.592 RESID 85 (M): H 8.097 8.097 8.544 -0.447 RESID 86 (S): N 114.719 114.719 115.213 -0.494 RESID 86 (S): HA 4.184 4.184 4.213 -0.029 RESID 86 (S): C 176.656 176.656 177.008 -0.352 RESID 86 (S): CA 60.867 60.867 61.956 -1.089 RESID 86 (S): CB 63.250 63.250 63.156 0.094 RESID 86 (S): H 8.119 8.119 8.655 -0.536 RESID 87 (N): N 119.754 119.754 118.473 1.281 RESID 87 (N): HA 4.578 4.578 4.709 -0.131 RESID 87 (N): C 176.062 176.062 177.827 -1.765 RESID 87 (N): CA 56.176 56.176 55.758 0.418 RESID 87 (N): CB 38.748 38.748 38.947 -0.199 RESID 87 (N): H 8.328 8.328 7.771 0.557 RESID 88 (E): N 117.928 117.928 120.186 -2.258 RESID 88 (E): HA 3.739 3.739 4.103 -0.364 RESID 88 (E): C 177.870 177.870 177.817 0.053 RESID 88 (E): CA 58.932 58.932 59.803 -0.871 RESID 88 (E): CB 29.281 29.281 29.664 -0.383 RESID 88 (E): H 7.747 7.747 8.690 -0.943 RESID 89 (F): N 116.133 116.133 117.542 -1.409 RESID 89 (F): HA 4.169 4.169 4.406 -0.237 RESID 89 (F): C 176.404 176.404 176.136 0.268 RESID 89 (F): CA 59.056 59.056 58.421 0.635 RESID 89 (F): CB 38.842 38.842 39.999 -1.157 RESID 89 (F): H 7.465 7.465 7.954 -0.488 RESID 90 (F): N 119.130 119.130 120.555 -1.425 RESID 90 (F): HA 4.055 4.055 4.124 -0.069 RESID 90 (F): C 176.420 176.420 176.499 -0.079 RESID 90 (F): CA 59.770 59.770 60.267 -0.497 RESID 90 (F): CB 39.313 39.313 39.198 0.115 RESID 90 (F): H 7.537 7.537 7.705 -0.168 RESID 91 (E): N 118.971 118.971 116.262 2.709 RESID 91 (E): HA 3.740 3.740 4.193 -0.453 RESID 91 (E): C 176.491 176.491 177.668 -1.177 RESID 91 (E): CA 57.231 57.231 56.389 0.842 RESID 91 (E): CB 30.048 30.048 29.688 0.360 RESID 91 (E): H 7.938 7.938 8.080 -0.142 RESID 92 (G): N 105.912 105.912 108.461 -2.549 RESID 92 (G): C 173.288 173.288 173.421 -0.133 RESID 92 (G): CA 45.064 45.064 45.436 -0.372 RESID 92 (G): H 7.201 7.201 7.892 -0.691 RESID 93 (F): N 118.877 118.877 119.357 -0.480 RESID 93 (F): C 174.128 174.128 173.830 0.298 RESID 93 (F): CA 56.209 56.209 54.920 1.289 RESID 93 (F): CB 38.770 38.770 41.673 -2.903 RESID 93 (F): H 7.844 7.844 7.181 0.663 RESID 94 (P): HA 4.206 4.206 4.674 -0.468 RESID 94 (P): C 176.669 176.669 176.219 0.450 RESID 94 (P): CA 63.701 63.701 63.284 0.417 RESID 94 (P): CB 31.836 31.836 30.141 1.695 RESID 95 (D): N 118.031 118.031 121.059 -3.028 RESID 95 (D): HA 4.407 4.407 4.515 -0.108 RESID 95 (D): C 176.139 176.139 176.353 -0.214 RESID 95 (D): CA 54.481 54.481 54.595 -0.114 RESID 95 (D): CB 41.021 41.021 41.364 -0.343 RESID 95 (D): H 8.144 8.144 8.506 -0.362 RESID 96 (K): N 119.472 119.472 115.407 4.065 RESID 96 (K): HA 4.137 4.137 4.343 -0.206 RESID 96 (K): C 176.212 176.212 176.460 -0.248 RESID 96 (K): CA 56.179 56.179 56.312 -0.133 RESID 96 (K): CB 32.783 32.783 32.277 0.506 RESID 96 (K): H 7.980 7.980 8.329 -0.349 RESID 97 (Q): N 120.185 120.185 118.881 1.304 RESID 97 (Q): HA 4.421 4.421 4.780 -0.359 RESID 97 (Q): C 173.700 173.700 173.396 0.304 RESID 97 (Q): CA 53.803 53.803 52.148 1.655 RESID 97 (Q): CB 28.732 28.732 30.008 -1.276 RESID 97 (Q): H 8.007 8.007 7.562 0.445 RESID 98 (P): HA 4.243 4.243 4.622 -0.379 RESID 98 (P): C 176.605 176.605 176.030 0.575 RESID 98 (P): CA 63.014 63.014 62.425 0.589 RESID 98 (P): CB 31.937 31.937 31.201 0.736 RESID 99 (R): N 120.677 120.677 118.842 1.835 RESID 99 (R): HA 4.145 4.145 4.170 -0.025 RESID 99 (R): C 176.053 176.053 176.956 -0.903 RESID 99 (R): CA 55.972 55.972 57.356 -1.384 RESID 99 (R): CB 30.894 30.894 29.698 1.196 RESID 99 (R): H 8.254 8.254 7.947 0.307 RESID 100 (K): N 122.775 122.775 114.024 8.751 RESID 100 (K): HA 4.144 4.144 4.140 0.004 RESID 100 (K): C 175.376 175.376 175.422 -0.046 RESID 100 (K): CA 56.396 56.396 56.414 -0.018 RESID 100 (K): CB 33.289 33.289 32.953 0.336 RESID 100 (K): H 8.230 8.230 7.730 0.500 N HA C CA CB H RESID 3 (S): 2.126 ----- -0.991 -2.339 1.769 1.949 RESID 4 (P): ----- ----- 1.707 0.117 0.346 ----- RESID 5 (L): -0.096 0.052 -0.433 -0.556 0.834 0.697 RESID 6 (E): 0.907 -0.349 0.790 1.103 0.816 0.169 RESID 7 (K): -0.342 -0.245 0.044 1.853 0.409 0.649 RESID 8 (A): -0.185 -0.245 0.081 0.663 0.262 0.003 RESID 9 (L): -0.044 0.046 0.200 0.616 0.594 0.210 RESID 10 (D): -1.148 -0.030 1.230 0.573 -0.258 -0.033 RESID 11 (V): 0.807 -0.164 1.714 0.664 0.690 0.166 RESID 12 (M): 2.586 -0.508 1.032 1.901 1.262 0.567 RESID 13 (V): -0.708 0.016 -0.601 -0.673 1.960 0.518 RESID 14 (S): -1.153 -0.795 1.249 0.386 -0.341 1.174 RESID 15 (T): -2.897 0.064 -1.760 0.515 -0.547 0.017 RESID 16 (F): -3.714 -0.536 -1.244 0.576 0.341 -1.672 RESID 17 (H): -4.567 0.248 -0.587 -2.123 0.285 -1.174 RESID 18 (K): 0.411 -0.254 -1.732 -0.469 -0.294 -0.018 RESID 19 (Y): -4.528 -0.115 -1.720 -1.165 1.826 -0.946 RESID 20 (S): -1.957 -0.570 1.107 0.485 -1.824 0.476 RESID 21 (G): 2.213 ----- -0.814 0.497 ----- -0.305 RESID 22 (K): 1.723 -0.374 0.672 2.421 -0.257 -0.489 RESID 23 (E): -1.934 0.097 1.388 -1.065 2.316 1.737 RESID 24 (G): -2.336 ----- -0.048 1.734 ----- 0.446 RESID 25 (D): 0.641 -0.520 2.514 1.571 -0.433 -0.078 RESID 26 (K): 8.995 0.118 1.206 0.115 -0.826 0.804 RESID 27 (F): 5.398 -0.263 -1.039 -0.640 -0.126 1.579 RESID 28 (K): -5.519 -0.226 -0.771 -0.021 1.855 -0.549 RESID 29 (L): -1.174 0.585 -0.088 -1.107 2.001 0.422 RESID 30 (N): 0.827 -0.490 -1.551 -0.953 -2.297 1.469 RESID 31 (K): -5.126 0.063 -0.533 0.418 0.245 -0.535 RESID 32 (S): -1.557 -0.023 0.863 -0.343 0.000 -0.513 RESID 33 (E): 0.824 -0.199 -0.310 0.464 1.911 0.989 RESID 34 (L): -4.965 0.070 -0.415 -0.751 -0.026 0.114 RESID 35 (K): -1.604 -0.201 0.307 -0.401 -0.302 -0.375 RESID 36 (E): 1.090 -0.327 -2.883 0.892 -0.331 0.005 RESID 37 (L): -1.094 -0.344 0.864 1.869 0.323 -0.259 RESID 38 (L): -2.352 -0.412 -1.359 0.292 1.615 0.029 RESID 39 (T): -2.940 -0.310 -0.542 0.015 1.008 -0.708 RESID 40 (R): -3.967 -0.155 0.067 -0.180 0.340 0.070 RESID 41 (E): -4.877 0.458 0.787 -1.834 -0.316 0.078 RESID 42 (L): -1.643 0.096 -0.104 0.447 2.002 0.091 RESID 43 (P): ----- -0.132 1.141 -0.414 -1.122 ----- RESID 44 (S): 0.805 -0.111 -0.704 -0.606 -0.473 0.261 RESID 45 (F): 0.431 -0.248 -0.135 -0.526 0.638 -0.284 RESID 46 (L): 0.359 -0.636 -0.987 -0.141 -0.432 -0.582 RESID 47 (G): -3.217 ----- -0.580 -0.736 ----- -0.155 RESID 48 (K): 1.183 0.019 0.301 -0.774 -0.627 0.838 RESID 49 (R): 2.483 -0.142 -0.083 -0.774 -2.752 -0.228 RESID 50 (T): -4.178 0.064 0.373 -1.279 1.600 -0.527 RESID 51 (D): 0.608 -0.253 -0.937 1.049 -2.122 0.036 RESID 52 (E): -1.708 0.603 1.274 -0.250 -0.143 -0.256 RESID 53 (A): -0.040 0.191 1.259 0.241 -0.053 -0.231 RESID 54 (A): -1.417 -0.124 1.492 0.114 -0.090 0.354 RESID 55 (F): -0.262 -0.195 -0.476 2.424 1.112 -0.194 RESID 56 (Q): -2.851 -0.192 0.510 0.019 0.057 0.406 RESID 57 (K): -1.138 -0.255 -1.207 0.378 0.130 -0.344 RESID 58 (L): -2.805 -0.077 0.307 0.180 -0.102 -0.976 RESID 59 (M): -2.934 -0.248 -0.308 -1.229 -1.397 -0.605 RESID 60 (S): -3.051 -0.078 -0.999 0.318 0.697 -0.317 RESID 61 (N): -3.466 -0.211 -0.536 -0.417 0.376 -0.251 RESID 62 (L): 1.012 -0.226 0.715 0.532 1.266 -0.341 RESID 63 (D): -3.283 0.040 0.502 -1.097 -0.235 -0.751 RESID 64 (S): 1.023 -0.181 0.327 -0.093 -0.397 -0.597 RESID 65 (N): -1.622 0.117 -0.203 -1.365 -1.159 -0.275 RESID 66 (R): -2.690 -0.549 -0.150 0.047 -0.226 -0.155 RESID 67 (D): -0.766 -0.153 1.480 -1.487 -0.614 -0.072 RESID 68 (N): -0.120 -0.456 -0.310 1.054 0.196 1.225 RESID 69 (E): -1.116 -0.296 -0.204 -0.120 2.673 -0.072 RESID 70 (V): -0.748 1.014 0.307 -1.528 0.710 1.053 RESID 71 (D): 0.409 -0.246 -2.297 -0.284 -1.043 0.546 RESID 72 (F): 0.019 ----- -0.294 0.700 0.827 0.850 RESID 73 (Q): 1.938 -0.054 0.594 0.738 -0.853 -0.924 RESID 74 (E): 0.758 -0.241 1.279 -0.005 1.072 -0.321 RESID 75 (Y): 0.530 -0.406 -2.359 -0.455 0.249 -0.010 RESID 76 (S): 2.588 -0.678 0.180 0.662 -0.222 0.327 RESID 77 (V): -0.273 -0.290 0.928 0.107 1.044 -0.518 RESID 78 (F): -0.611 0.270 0.634 -1.677 0.059 -0.547 RESID 79 (L): 0.837 0.147 -0.063 -0.027 -0.529 0.222 RESID 80 (S): -1.941 -0.031 -1.121 0.467 0.644 -0.566 RESID 81 (S): -1.557 -0.058 0.139 0.178 -0.338 -0.360 RESID 82 (I): 0.983 0.066 1.438 -1.307 -0.613 -0.513 RESID 83 (A): 1.658 -0.123 -0.831 0.559 -0.502 0.656 RESID 84 (M): -4.267 0.671 -3.780 -0.865 4.540 -0.439 RESID 85 (M): -3.560 -0.080 -1.075 0.960 1.592 -0.447 RESID 86 (S): -0.494 -0.029 -0.352 -1.089 0.094 -0.536 RESID 87 (N): 1.281 -0.131 -1.765 0.418 -0.199 0.557 RESID 88 (E): -2.258 -0.364 0.053 -0.871 -0.383 -0.943 RESID 89 (F): -1.409 -0.237 0.268 0.635 -1.157 -0.488 RESID 90 (F): -1.425 -0.069 -0.079 -0.497 0.115 -0.168 RESID 91 (E): 2.709 -0.453 -1.177 0.842 0.360 -0.142 RESID 92 (G): -2.549 ----- -0.133 -0.372 ----- -0.691 RESID 93 (F): -0.480 ----- 0.298 1.289 -2.903 0.663 RESID 94 (P): ----- -0.468 0.450 0.417 1.695 ----- RESID 95 (D): -3.028 -0.108 -0.214 -0.114 -0.343 -0.362 RESID 96 (K): 4.065 -0.206 -0.248 -0.133 0.506 -0.349 RESID 97 (Q): 1.304 -0.359 0.304 1.655 -1.276 0.445 RESID 98 (P): ----- -0.379 0.575 0.589 0.736 ----- RESID 99 (R): 1.835 -0.025 -0.903 -1.384 1.196 0.307 RESID 100 (K): 8.751 0.004 -0.046 -0.018 0.336 0.500 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 94 Average Difference: 0.612 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 99 Average Difference: 0.124 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 99 Average Difference: 0.129 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 99 Average Difference: -0.004 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 95 Average Difference: -0.228 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 94 Average Difference: -0.005 +/- 0.645 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.651 -0.442 RESID 2 (A): C 173.983 173.983 177.110 -3.127 RESID 2 (A): CA 51.602 51.602 51.394 0.208 RESID 2 (A): CB 19.876 19.876 18.576 1.300 RESID 3 (S): N 121.630 121.630 116.232 5.398 RESID 3 (S): C 172.689 172.689 174.081 -1.392 RESID 3 (S): CA 56.943 56.943 59.204 -2.261 RESID 3 (S): CB 63.102 63.102 61.875 1.227 RESID 3 (S): H 9.907 9.907 7.935 1.972 RESID 4 (P): C 179.695 179.695 177.817 1.878 RESID 4 (P): CA 65.734 65.734 65.596 0.138 RESID 4 (P): CB 31.780 31.780 31.474 0.306 RESID 5 (L): N 118.522 118.522 118.881 -0.359 RESID 5 (L): HA 4.031 4.031 3.972 0.059 RESID 5 (L): C 177.968 177.968 178.459 -0.491 RESID 5 (L): CA 57.648 57.648 58.368 -0.721 RESID 5 (L): CB 42.635 42.635 41.744 0.891 RESID 5 (L): H 8.277 8.277 7.635 0.642 RESID 6 (E): N 118.997 118.997 118.729 0.268 RESID 6 (E): HA 3.696 3.696 4.007 -0.311 RESID 6 (E): C 180.177 180.177 179.044 1.133 RESID 6 (E): CA 60.339 60.339 59.420 0.919 RESID 6 (E): CB 29.834 29.834 29.196 0.638 RESID 6 (E): H 8.130 8.130 7.909 0.221 RESID 7 (K): N 117.838 117.838 117.503 0.335 RESID 7 (K): HA 3.996 3.996 4.165 -0.169 RESID 7 (K): C 178.764 178.764 178.821 -0.057 RESID 7 (K): CA 59.356 59.356 57.881 1.475 RESID 7 (K): CB 32.159 32.159 31.697 0.462 RESID 7 (K): H 8.341 8.341 7.503 0.838 RESID 8 (A): N 122.327 122.327 121.979 0.348 RESID 8 (A): HA 3.979 3.979 4.276 -0.297 RESID 8 (A): C 179.482 179.482 179.285 0.197 RESID 8 (A): CA 55.168 55.168 54.330 0.839 RESID 8 (A): CB 18.294 18.294 18.121 0.173 RESID 8 (A): H 8.082 8.082 7.915 0.167 RESID 9 (L): N 118.212 118.212 118.376 -0.164 RESID 9 (L): HA 3.947 3.947 3.899 0.048 RESID 9 (L): C 178.844 178.844 178.868 -0.024 RESID 9 (L): CA 58.209 58.209 57.648 0.562 RESID 9 (L): CB 41.616 41.616 41.121 0.495 RESID 9 (L): H 8.042 8.042 7.884 0.158 RESID 10 (D): N 117.997 117.997 119.264 -1.267 RESID 10 (D): HA 4.387 4.387 4.439 -0.052 RESID 10 (D): C 179.582 179.582 178.699 0.883 RESID 10 (D): CA 57.770 57.770 57.507 0.263 RESID 10 (D): CB 40.994 40.994 41.027 -0.033 RESID 10 (D): H 7.587 7.587 7.689 -0.102 RESID 11 (V): N 120.702 120.702 119.564 1.138 RESID 11 (V): HA 3.737 3.737 3.685 0.052 RESID 11 (V): C 180.061 180.061 177.538 2.523 RESID 11 (V): CA 66.144 66.144 65.854 0.290 RESID 11 (V): CB 31.626 31.626 31.676 -0.050 RESID 11 (V): H 8.099 8.099 7.431 0.668 RESID 12 (M): N 123.185 123.185 120.600 2.585 RESID 12 (M): HA 3.921 3.921 4.345 -0.424 RESID 12 (M): C 178.871 178.871 178.640 0.231 RESID 12 (M): CA 60.784 60.784 56.904 3.881 RESID 12 (M): CB 32.579 32.579 31.567 1.012 RESID 12 (M): H 8.454 8.454 7.975 0.479 RESID 13 (V): N 118.900 118.900 118.877 0.023 RESID 13 (V): HA 3.925 3.925 3.825 0.100 RESID 13 (V): C 177.712 177.712 178.011 -0.299 RESID 13 (V): CA 66.680 66.680 67.073 -0.393 RESID 13 (V): CB 33.247 33.247 31.103 2.144 RESID 13 (V): H 8.117 8.117 7.785 0.332 RESID 14 (S): N 114.675 114.675 115.080 -0.405 RESID 14 (S): HA 3.966 3.966 4.376 -0.410 RESID 14 (S): C 178.306 178.306 176.668 1.638 RESID 14 (S): CA 61.937 61.937 60.931 1.006 RESID 14 (S): CB 62.474 62.474 62.959 -0.485 RESID 14 (S): H 8.935 8.935 7.756 1.179 RESID 15 (T): N 117.582 117.582 119.283 -1.701 RESID 15 (T): HA 4.190 4.190 3.906 0.284 RESID 15 (T): C 174.459 174.459 175.917 -1.458 RESID 15 (T): CA 67.683 67.683 67.333 0.350 RESID 15 (T): CB 68.187 68.187 68.839 -0.652 RESID 15 (T): H 8.543 8.543 8.192 0.351 RESID 16 (F): N 118.606 118.606 122.252 -3.646 RESID 16 (F): HA 3.369 3.369 3.750 -0.381 RESID 16 (F): C 176.480 176.480 176.545 -0.065 RESID 16 (F): CA 62.481 62.481 61.944 0.537 RESID 16 (F): CB 39.236 39.236 38.527 0.709 RESID 16 (F): H 6.809 6.809 8.034 -1.225 RESID 17 (H): N 114.536 114.536 117.687 -3.151 RESID 17 (H): HA 4.726 4.726 4.220 0.506 RESID 17 (H): C 177.124 177.124 176.769 0.355 RESID 17 (H): CA 57.727 57.727 57.327 0.400 RESID 17 (H): CB 30.148 30.148 29.235 0.913 RESID 17 (H): H 6.955 6.955 8.003 -1.048 RESID 18 (K): N 120.739 120.739 119.699 1.040 RESID 18 (K): HA 3.718 3.718 3.933 -0.215 RESID 18 (K): C 177.006 177.006 177.770 -0.764 RESID 18 (K): CA 58.868 58.868 58.873 -0.005 RESID 18 (K): CB 32.114 32.114 32.097 0.017 RESID 18 (K): H 7.820 7.820 7.196 0.624 RESID 19 (Y): N 112.545 112.545 116.928 -4.383 RESID 19 (Y): HA 4.139 4.139 4.255 -0.116 RESID 19 (Y): C 176.218 176.218 177.581 -1.363 RESID 19 (Y): CA 59.898 59.898 60.448 -0.550 RESID 19 (Y): CB 40.457 40.457 38.703 1.754 RESID 19 (Y): H 6.730 6.730 7.620 -0.890 RESID 20 (S): N 113.404 113.404 113.937 -0.533 RESID 20 (S): HA 3.385 3.385 4.399 -1.014 RESID 20 (S): C 176.961 176.961 176.135 0.826 RESID 20 (S): CA 61.866 61.866 60.376 1.490 RESID 20 (S): CB 60.904 60.904 62.617 -1.714 RESID 20 (S): H 8.493 8.493 8.155 0.338 RESID 21 (G): N 109.001 109.001 108.066 0.935 RESID 21 (G): C 173.502 173.502 174.134 -0.632 RESID 21 (G): CA 45.539 45.539 44.752 0.787 RESID 21 (G): H 7.512 7.512 7.497 0.015 RESID 22 (K): N 120.754 120.754 118.942 1.812 RESID 22 (K): HA 3.795 3.795 4.363 -0.568 RESID 22 (K): C 177.354 177.354 176.748 0.606 RESID 22 (K): CA 60.007 60.007 57.062 2.946 RESID 22 (K): CB 32.983 32.983 33.902 -0.919 RESID 22 (K): H 6.958 6.958 7.749 -0.791 RESID 23 (E): N 115.305 115.305 119.286 -3.981 RESID 23 (E): HA 4.458 4.458 4.473 -0.015 RESID 23 (E): C 176.733 176.733 176.419 0.314 RESID 23 (E): CA 54.435 54.435 55.077 -0.642 RESID 23 (E): CB 34.354 34.354 31.125 3.229 RESID 23 (E): H 9.425 9.425 8.950 0.475 RESID 24 (G): N 112.542 112.542 115.303 -2.761 RESID 24 (G): C 173.486 173.486 174.328 -0.842 RESID 24 (G): CA 46.342 46.342 46.014 0.328 RESID 24 (G): H 8.879 8.879 8.683 0.196 RESID 25 (D): N 125.117 125.117 122.406 2.711 RESID 25 (D): HA 4.283 4.283 4.751 -0.468 RESID 25 (D): C 179.177 179.177 175.838 3.339 RESID 25 (D): CA 55.114 55.114 53.209 1.905 RESID 25 (D): CB 41.736 41.736 42.370 -0.634 RESID 25 (D): H 8.423 8.423 7.968 0.455 RESID 26 (K): N 131.175 131.175 116.956 14.219 RESID 26 (K): HA 4.196 4.196 4.404 -0.208 RESID 26 (K): C 176.638 176.638 174.832 1.806 RESID 26 (K): CA 57.968 57.968 57.419 0.549 RESID 26 (K): CB 31.223 31.223 33.569 -2.346 RESID 26 (K): H 9.247 9.247 8.300 0.947 RESID 27 (F): N 118.593 118.593 116.436 2.157 RESID 27 (F): HA 4.699 4.699 4.979 -0.280 RESID 27 (F): C 173.452 173.452 174.315 -0.863 RESID 27 (F): CA 56.032 56.032 55.866 0.166 RESID 27 (F): CB 39.091 39.091 39.657 -0.566 RESID 27 (F): H 9.335 9.335 8.100 1.235 RESID 28 (K): N 113.854 113.854 119.244 -5.390 RESID 28 (K): HA 5.004 5.004 5.245 -0.241 RESID 28 (K): C 174.468 174.468 175.154 -0.686 RESID 28 (K): CA 55.287 55.287 55.243 0.044 RESID 28 (K): CB 39.018 39.018 37.620 1.399 RESID 28 (K): H 6.985 6.985 7.589 -0.604 RESID 29 (L): N 124.858 124.858 124.991 -0.133 RESID 29 (L): HA 5.013 5.013 4.867 0.146 RESID 29 (L): C 175.791 175.791 176.498 -0.707 RESID 29 (L): CA 52.599 52.599 53.296 -0.697 RESID 29 (L): CB 43.557 43.557 42.185 1.372 RESID 29 (L): H 9.454 9.454 9.091 0.363 RESID 30 (N): N 122.896 122.896 122.626 0.270 RESID 30 (N): HA 4.578 4.578 5.013 -0.435 RESID 30 (N): C 174.969 174.969 176.462 -1.493 RESID 30 (N): CA 51.098 51.098 52.123 -1.024 RESID 30 (N): CB 37.358 37.358 39.546 -2.188 RESID 30 (N): H 9.560 9.560 8.097 1.463 RESID 31 (K): N 115.136 115.136 120.201 -5.065 RESID 31 (K): HA 3.870 3.870 3.851 0.019 RESID 31 (K): C 177.992 177.992 178.305 -0.313 RESID 31 (K): CA 61.035 61.035 60.643 0.392 RESID 31 (K): CB 32.205 32.205 31.973 0.233 RESID 31 (K): H 8.204 8.204 8.830 -0.626 RESID 32 (S): N 113.755 113.755 114.977 -1.222 RESID 32 (S): HA 3.939 3.939 4.042 -0.103 RESID 32 (S): C 177.484 177.484 176.549 0.935 RESID 32 (S): CA 61.374 61.374 61.967 -0.592 RESID 32 (S): CB 62.733 62.733 62.810 -0.077 RESID 32 (S): H 7.575 7.575 8.111 -0.536 RESID 33 (E): N 122.657 122.657 122.312 0.345 RESID 33 (E): HA 3.913 3.913 4.243 -0.330 RESID 33 (E): C 178.560 178.560 179.172 -0.612 RESID 33 (E): CA 58.842 58.842 58.718 0.124 RESID 33 (E): CB 31.199 31.199 29.617 1.582 RESID 33 (E): H 8.608 8.608 7.604 1.004 RESID 34 (L): N 117.375 117.375 121.939 -4.564 RESID 34 (L): HA 3.805 3.805 3.800 0.005 RESID 34 (L): C 177.693 177.693 178.157 -0.464 RESID 34 (L): CA 57.776 57.776 58.553 -0.777 RESID 34 (L): CB 41.697 41.697 41.758 -0.061 RESID 34 (L): H 8.859 8.859 8.730 0.129 RESID 35 (K): N 117.418 117.418 118.645 -1.227 RESID 35 (K): HA 3.526 3.526 3.772 -0.246 RESID 35 (K): C 179.129 179.129 178.860 0.269 RESID 35 (K): CA 60.166 60.166 60.238 -0.072 RESID 35 (K): CB 31.759 31.759 32.025 -0.266 RESID 35 (K): H 7.901 7.901 8.192 -0.291 RESID 36 (E): N 120.491 120.491 119.575 0.916 RESID 36 (E): HA 3.719 3.719 4.053 -0.334 RESID 36 (E): C 176.354 176.354 179.233 -2.879 RESID 36 (E): CA 59.969 59.969 59.050 0.919 RESID 36 (E): CB 29.393 29.393 29.776 -0.384 RESID 36 (E): H 7.619 7.619 7.591 0.028 RESID 37 (L): N 120.058 120.058 121.317 -1.259 RESID 37 (L): HA 2.425 2.425 3.071 -0.646 RESID 37 (L): C 179.412 179.412 178.804 0.608 RESID 37 (L): CA 59.437 59.437 57.623 1.814 RESID 37 (L): CB 41.804 41.804 41.729 0.075 RESID 37 (L): H 7.762 7.762 8.349 -0.587 RESID 38 (L): N 116.987 116.987 118.540 -1.553 RESID 38 (L): HA 3.665 3.665 4.139 -0.474 RESID 38 (L): C 178.279 178.279 178.889 -0.610 RESID 38 (L): CA 58.678 58.678 57.869 0.809 RESID 38 (L): CB 42.314 42.314 40.948 1.366 RESID 38 (L): H 8.532 8.532 8.569 -0.037 RESID 39 (T): N 108.650 108.650 109.586 -0.936 RESID 39 (T): HA 3.693 3.693 4.287 -0.594 RESID 39 (T): C 176.231 176.231 176.892 -0.661 RESID 39 (T): CA 65.997 65.997 65.339 0.658 RESID 39 (T): CB 69.618 69.618 69.181 0.436 RESID 39 (T): H 7.883 7.883 8.177 -0.294 RESID 40 (R): N 115.482 115.482 120.495 -5.013 RESID 40 (R): HA 4.152 4.152 4.369 -0.217 RESID 40 (R): C 178.520 178.520 178.007 0.513 RESID 40 (R): CA 58.035 58.035 58.129 -0.094 RESID 40 (R): CB 31.245 31.245 31.155 0.090 RESID 40 (R): H 8.015 8.015 8.058 -0.043 RESID 41 (E): N 112.106 112.106 117.215 -5.109 RESID 41 (E): HA 4.834 4.834 4.422 0.412 RESID 41 (E): C 177.856 177.856 176.357 1.499 RESID 41 (E): CA 55.198 55.198 56.649 -1.451 RESID 41 (E): CB 30.321 30.321 30.548 -0.227 RESID 41 (E): H 8.463 8.463 8.339 0.124 RESID 42 (L): N 119.287 119.287 120.375 -1.088 RESID 42 (L): HA 5.052 5.052 4.929 0.123 RESID 42 (L): C 174.457 174.457 174.756 -0.299 RESID 42 (L): CA 52.838 52.838 52.843 -0.005 RESID 42 (L): CB 44.083 44.083 42.157 1.926 RESID 42 (L): H 7.688 7.688 7.597 0.091 RESID 43 (P): HA 4.204 4.204 4.433 -0.229 RESID 43 (P): C 179.969 179.969 178.927 1.042 RESID 43 (P): CA 65.689 65.689 65.720 -0.031 RESID 43 (P): CB 30.827 30.827 32.007 -1.180 RESID 44 (S): N 114.352 114.352 111.831 2.521 RESID 44 (S): HA 4.093 4.093 4.308 -0.215 RESID 44 (S): C 175.709 175.709 176.967 -1.258 RESID 44 (S): CA 60.793 60.793 60.876 -0.083 RESID 44 (S): CB 62.400 62.400 62.896 -0.496 RESID 44 (S): H 8.674 8.674 8.155 0.519 RESID 45 (F): N 121.558 121.558 123.101 -1.543 RESID 45 (F): HA 4.152 4.152 4.227 -0.075 RESID 45 (F): C 176.441 176.441 177.105 -0.664 RESID 45 (F): CA 60.334 60.334 61.544 -1.210 RESID 45 (F): CB 39.789 39.789 39.209 0.580 RESID 45 (F): H 7.952 7.952 7.676 0.276 RESID 46 (L): N 117.590 117.590 115.072 2.518 RESID 46 (L): HA 3.836 3.836 4.534 -0.698 RESID 46 (L): C 178.236 178.236 179.597 -1.361 RESID 46 (L): CA 56.144 56.144 55.321 0.823 RESID 46 (L): CB 42.516 42.516 41.909 0.607 RESID 46 (L): H 7.906 7.906 7.947 -0.041 RESID 47 (G): N 104.817 104.817 109.565 -4.748 RESID 47 (G): C 174.665 174.665 175.461 -0.796 RESID 47 (G): CA 45.985 45.985 46.820 -0.835 RESID 47 (G): H 7.646 7.646 7.966 -0.320 RESID 48 (K): N 120.422 120.422 117.172 3.250 RESID 48 (K): HA 4.152 4.152 4.327 -0.175 RESID 48 (K): C 177.029 177.029 176.239 0.790 RESID 48 (K): CA 56.480 56.480 56.622 -0.142 RESID 48 (K): CB 32.252 32.252 33.235 -0.983 RESID 48 (K): H 8.400 8.400 7.424 0.976 RESID 49 (R): N 119.815 119.815 120.431 -0.616 RESID 49 (R): HA 4.303 4.303 4.453 -0.150 RESID 49 (R): C 175.183 175.183 174.091 1.092 RESID 49 (R): CA 55.699 55.699 55.537 0.162 RESID 49 (R): CB 29.507 29.507 30.982 -1.475 RESID 49 (R): H 7.801 7.801 7.655 0.146 RESID 50 (T): N 110.525 110.525 113.207 -2.682 RESID 50 (T): HA 4.091 4.091 4.610 -0.519 RESID 50 (T): C 174.108 174.108 173.935 0.173 RESID 50 (T): CA 61.579 61.579 61.122 0.457 RESID 50 (T): CB 69.136 69.136 70.172 -1.036 RESID 50 (T): H 7.808 7.808 7.683 0.125 RESID 51 (D): N 121.073 121.073 123.962 -2.889 RESID 51 (D): HA 4.560 4.560 4.592 -0.032 RESID 51 (D): C 175.715 175.715 175.429 0.286 RESID 51 (D): CA 53.054 53.054 53.875 -0.821 RESID 51 (D): CB 41.811 41.811 42.517 -0.706 RESID 51 (D): H 7.924 7.924 7.973 -0.049 RESID 52 (E): N 120.418 120.418 120.226 0.192 RESID 52 (E): HA 4.042 4.042 3.206 0.836 RESID 52 (E): C 178.726 178.726 177.165 1.561 RESID 52 (E): CA 59.560 59.560 58.918 0.642 RESID 52 (E): CB 29.384 29.384 29.573 -0.189 RESID 52 (E): H 8.515 8.515 8.738 -0.223 RESID 53 (A): N 120.807 120.807 121.023 -0.216 RESID 53 (A): HA 4.036 4.036 3.884 0.152 RESID 53 (A): C 180.416 180.416 179.034 1.382 RESID 53 (A): CA 55.141 55.141 54.795 0.346 RESID 53 (A): CB 17.944 17.944 18.125 -0.181 RESID 53 (A): H 8.242 8.242 8.720 -0.478 RESID 54 (A): N 121.069 121.069 122.339 -1.270 RESID 54 (A): HA 3.927 3.927 4.021 -0.094 RESID 54 (A): C 180.846 180.846 179.474 1.372 RESID 54 (A): CA 54.977 54.977 54.901 0.076 RESID 54 (A): CB 18.337 18.337 18.394 -0.057 RESID 54 (A): H 7.874 7.874 7.604 0.270 RESID 55 (F): N 118.066 118.066 117.160 0.906 RESID 55 (F): HA 3.967 3.967 4.200 -0.233 RESID 55 (F): C 177.160 177.160 177.563 -0.403 RESID 55 (F): CA 62.029 62.029 59.979 2.050 RESID 55 (F): CB 38.832 38.832 37.487 1.345 RESID 55 (F): H 8.013 8.013 7.267 0.746 RESID 56 (Q): N 118.474 118.474 120.988 -2.514 RESID 56 (Q): HA 3.740 3.740 3.980 -0.240 RESID 56 (Q): C 178.531 178.531 178.255 0.276 RESID 56 (Q): CA 58.832 58.832 58.907 -0.075 RESID 56 (Q): CB 27.854 27.854 27.955 -0.101 RESID 56 (Q): H 8.265 8.265 7.346 0.919 RESID 57 (K): N 119.207 119.207 119.288 -0.081 RESID 57 (K): HA 3.853 3.853 4.062 -0.209 RESID 57 (K): C 178.458 178.458 179.132 -0.674 RESID 57 (K): CA 59.077 59.077 58.941 0.136 RESID 57 (K): CB 32.134 32.134 32.027 0.107 RESID 57 (K): H 7.622 7.622 7.987 -0.365 RESID 58 (L): N 119.398 119.398 122.029 -2.631 RESID 58 (L): HA 3.905 3.905 4.008 -0.103 RESID 58 (L): C 178.444 178.444 178.488 -0.044 RESID 58 (L): CA 58.121 58.121 57.922 0.199 RESID 58 (L): CB 41.654 41.654 41.729 -0.075 RESID 58 (L): H 7.504 7.504 8.326 -0.822 RESID 59 (M): N 116.434 116.434 119.710 -3.276 RESID 59 (M): HA 3.614 3.614 3.923 -0.309 RESID 59 (M): C 177.513 177.513 178.112 -0.599 RESID 59 (M): CA 58.765 58.765 58.717 0.048 RESID 59 (M): CB 31.060 31.060 31.507 -0.447 RESID 59 (M): H 8.049 8.049 8.789 -0.740 RESID 60 (S): N 111.447 111.447 114.293 -2.846 RESID 60 (S): HA 4.066 4.066 4.129 -0.063 RESID 60 (S): C 175.986 175.986 176.267 -0.281 RESID 60 (S): CA 61.416 61.416 61.464 -0.048 RESID 60 (S): CB 62.945 62.945 62.778 0.167 RESID 60 (S): H 7.839 7.839 7.900 -0.061 RESID 61 (N): N 117.559 117.559 118.511 -0.952 RESID 61 (N): HA 4.350 4.350 4.652 -0.302 RESID 61 (N): C 176.377 176.377 177.400 -1.023 RESID 61 (N): CA 55.003 55.003 55.356 -0.353 RESID 61 (N): CB 38.873 38.873 38.953 -0.080 RESID 61 (N): H 7.615 7.615 7.917 -0.302 RESID 62 (L): N 117.926 117.926 117.795 0.131 RESID 62 (L): HA 4.028 4.028 4.258 -0.230 RESID 62 (L): C 178.394 178.394 177.279 1.115 RESID 62 (L): CA 56.997 56.997 56.359 0.638 RESID 62 (L): CB 43.402 43.402 42.445 0.957 RESID 62 (L): H 7.719 7.719 8.097 -0.378 RESID 63 (D): N 115.899 115.899 118.689 -2.790 RESID 63 (D): HA 4.568 4.568 4.834 -0.266 RESID 63 (D): C 176.866 176.866 176.116 0.750 RESID 63 (D): CA 52.740 52.740 54.311 -1.571 RESID 63 (D): CB 39.486 39.486 41.317 -1.831 RESID 63 (D): H 7.707 7.707 8.131 -0.424 RESID 64 (S): N 121.158 121.158 123.556 -2.398 RESID 64 (S): HA 4.080 4.080 4.413 -0.333 RESID 64 (S): C 175.780 175.780 175.591 0.189 RESID 64 (S): CA 60.698 60.698 59.917 0.781 RESID 64 (S): CB 63.034 63.034 63.605 -0.571 RESID 64 (S): H 8.034 8.034 8.869 -0.835 RESID 65 (N): N 115.443 115.443 117.531 -2.088 RESID 65 (N): HA 4.664 4.664 4.749 -0.085 RESID 65 (N): C 174.775 174.775 175.476 -0.701 RESID 65 (N): CA 51.999 51.999 53.462 -1.463 RESID 65 (N): CB 37.171 37.171 39.356 -2.185 RESID 65 (N): H 8.055 8.055 8.082 -0.027 RESID 66 (R): N 114.242 114.242 117.009 -2.767 RESID 66 (R): HA 3.927 3.927 4.122 -0.195 RESID 66 (R): C 175.354 175.354 175.168 0.186 RESID 66 (R): CA 57.159 57.159 56.982 0.177 RESID 66 (R): CB 26.853 26.853 27.134 -0.281 RESID 66 (R): H 7.560 7.560 8.634 -1.074 RESID 67 (D): N 118.260 118.260 119.637 -1.377 RESID 67 (D): HA 4.602 4.602 4.613 -0.011 RESID 67 (D): C 177.143 177.143 176.514 0.629 RESID 67 (D): CA 53.019 53.019 53.809 -0.790 RESID 67 (D): CB 40.704 40.704 41.371 -0.667 RESID 67 (D): H 8.406 8.406 8.391 0.015 RESID 68 (N): N 115.091 115.091 115.006 0.085 RESID 68 (N): HA 3.979 3.979 4.382 -0.403 RESID 68 (N): C 173.046 173.046 173.465 -0.419 RESID 68 (N): CA 55.337 55.337 54.763 0.574 RESID 68 (N): CB 37.890 37.890 37.823 0.067 RESID 68 (N): H 10.021 10.021 9.018 1.003 RESID 69 (E): N 115.671 115.671 116.811 -1.140 RESID 69 (E): HA 4.698 4.698 4.997 -0.299 RESID 69 (E): C 175.335 175.335 175.428 -0.093 RESID 69 (E): CA 54.871 54.871 55.015 -0.144 RESID 69 (E): CB 35.633 35.633 33.243 2.390 RESID 69 (E): H 7.724 7.724 7.827 -0.103 RESID 70 (V): N 124.606 124.606 126.478 -1.872 RESID 70 (V): HA 5.135 5.135 4.318 0.817 RESID 70 (V): C 175.876 175.876 176.273 -0.397 RESID 70 (V): CA 61.142 61.142 62.919 -1.777 RESID 70 (V): CB 33.557 33.557 32.471 1.085 RESID 70 (V): H 9.814 9.814 8.922 0.892 RESID 71 (D): N 127.612 127.612 128.114 -0.502 RESID 71 (D): HA 5.025 5.025 5.338 -0.313 RESID 71 (D): C 175.018 175.018 177.637 -2.619 RESID 71 (D): CA 52.561 52.561 53.349 -0.788 RESID 71 (D): CB 41.979 41.979 43.255 -1.276 RESID 71 (D): H 8.896 8.896 9.307 -0.411 RESID 72 (F): N 117.738 117.738 118.352 -0.614 RESID 72 (F): C 177.390 177.390 177.842 -0.452 RESID 72 (F): CA 63.026 63.026 62.381 0.645 RESID 72 (F): CB 39.228 39.228 38.413 0.815 RESID 72 (F): H 8.993 8.993 8.528 0.465 RESID 73 (Q): N 120.479 120.479 118.857 1.622 RESID 73 (Q): HA 3.804 3.804 3.860 -0.056 RESID 73 (Q): C 178.583 178.583 177.957 0.626 RESID 73 (Q): CA 60.060 60.060 59.573 0.487 RESID 73 (Q): CB 27.828 27.828 28.607 -0.779 RESID 73 (Q): H 8.246 8.246 9.264 -1.018 RESID 74 (E): N 120.179 120.179 119.036 1.143 RESID 74 (E): HA 3.844 3.844 4.068 -0.224 RESID 74 (E): C 180.584 180.584 179.203 1.381 RESID 74 (E): CA 59.013 59.013 59.165 -0.152 RESID 74 (E): CB 30.406 30.406 29.643 0.763 RESID 74 (E): H 8.782 8.782 9.087 -0.305 RESID 75 (Y): N 122.109 122.109 120.710 1.399 RESID 75 (Y): HA 4.012 4.012 4.387 -0.375 RESID 75 (Y): C 175.383 175.383 177.316 -1.933 RESID 75 (Y): CA 60.223 60.223 60.601 -0.378 RESID 75 (Y): CB 38.790 38.790 38.513 0.277 RESID 75 (Y): H 8.619 8.619 8.411 0.208 RESID 76 (S): N 117.790 117.790 115.813 1.977 RESID 76 (S): HA 3.326 3.326 3.633 -0.307 RESID 76 (S): C 176.930 176.930 176.840 0.090 RESID 76 (S): CA 62.377 62.377 61.387 0.990 RESID 76 (S): CB 62.573 62.573 62.701 -0.128 RESID 76 (S): H 8.654 8.654 8.223 0.431 RESID 77 (V): N 123.033 123.033 122.562 0.471 RESID 77 (V): HA 3.579 3.579 3.723 -0.144 RESID 77 (V): C 178.969 178.969 177.799 1.170 RESID 77 (V): CA 66.096 66.096 65.756 0.340 RESID 77 (V): CB 31.977 31.977 30.368 1.609 RESID 77 (V): H 7.844 7.844 8.471 -0.627 RESID 78 (F): N 121.473 121.473 122.088 -0.615 RESID 78 (F): HA 4.348 4.348 4.097 0.251 RESID 78 (F): C 177.726 177.726 176.699 1.027 RESID 78 (F): CA 59.329 59.329 60.805 -1.476 RESID 78 (F): CB 38.544 38.544 38.455 0.089 RESID 78 (F): H 7.439 7.439 7.520 -0.081 RESID 79 (L): N 118.574 118.574 118.295 0.279 RESID 79 (L): HA 3.230 3.230 3.159 0.071 RESID 79 (L): C 178.837 178.837 178.838 -0.001 RESID 79 (L): CA 57.730 57.730 57.645 0.085 RESID 79 (L): CB 40.452 40.452 40.836 -0.384 RESID 79 (L): H 8.298 8.298 7.888 0.410 RESID 80 (S): N 112.827 112.827 115.936 -3.109 RESID 80 (S): HA 3.978 3.978 3.998 -0.020 RESID 80 (S): C 175.796 175.796 176.702 -0.906 RESID 80 (S): CA 62.278 62.278 62.265 0.013 RESID 80 (S): CB 63.148 63.148 62.307 0.841 RESID 80 (S): H 7.728 7.728 8.531 -0.803 RESID 81 (S): N 117.584 117.584 118.386 -0.802 RESID 81 (S): HA 4.151 4.151 4.120 0.031 RESID 81 (S): C 176.761 176.761 176.694 0.067 RESID 81 (S): CA 61.673 61.673 62.058 -0.385 RESID 81 (S): CB 62.441 62.441 62.826 -0.385 RESID 81 (S): H 7.703 7.703 8.130 -0.427 RESID 82 (I): N 122.194 122.194 121.603 0.591 RESID 82 (I): HA 3.648 3.648 3.659 -0.011 RESID 82 (I): C 178.743 178.743 177.438 1.305 RESID 82 (I): CA 64.149 64.149 65.446 -1.297 RESID 82 (I): CB 36.725 36.725 37.329 -0.604 RESID 82 (I): H 7.490 7.490 7.734 -0.244 RESID 83 (A): N 123.288 123.288 123.017 0.271 RESID 83 (A): HA 3.814 3.814 4.067 -0.253 RESID 83 (A): C 179.019 179.019 180.155 -1.136 RESID 83 (A): CA 55.527 55.527 54.774 0.753 RESID 83 (A): CB 17.649 17.649 18.683 -1.034 RESID 83 (A): H 8.190 8.190 7.863 0.327 RESID 84 (M): N 114.549 114.549 117.624 -3.075 RESID 84 (M): HA 4.660 4.660 4.083 0.577 RESID 84 (M): C 174.776 174.776 178.427 -3.651 RESID 84 (M): CA 58.603 58.603 59.310 -0.708 RESID 84 (M): CB 37.147 37.147 32.775 4.372 RESID 84 (M): H 8.060 8.060 8.371 -0.311 RESID 85 (M): N 114.638 114.638 118.749 -4.111 RESID 85 (M): HA 4.079 4.079 4.256 -0.177 RESID 85 (M): C 178.153 178.153 178.488 -0.335 RESID 85 (M): CA 58.444 58.444 58.744 -0.300 RESID 85 (M): CB 32.523 32.523 31.861 0.662 RESID 85 (M): H 8.097 8.097 8.616 -0.519 RESID 86 (S): N 114.719 114.719 115.742 -1.023 RESID 86 (S): HA 4.184 4.184 4.262 -0.078 RESID 86 (S): C 176.656 176.656 176.600 0.056 RESID 86 (S): CA 60.867 60.867 61.545 -0.678 RESID 86 (S): CB 63.250 63.250 62.619 0.631 RESID 86 (S): H 8.119 8.119 8.691 -0.572 RESID 87 (N): N 119.754 119.754 121.462 -1.708 RESID 87 (N): HA 4.578 4.578 4.526 0.052 RESID 87 (N): C 176.062 176.062 177.392 -1.330 RESID 87 (N): CA 56.176 56.176 56.332 -0.156 RESID 87 (N): CB 38.748 38.748 38.906 -0.158 RESID 87 (N): H 8.328 8.328 7.657 0.671 RESID 88 (E): N 117.928 117.928 119.247 -1.319 RESID 88 (E): HA 3.739 3.739 4.077 -0.338 RESID 88 (E): C 177.870 177.870 178.877 -1.007 RESID 88 (E): CA 58.932 58.932 59.112 -0.180 RESID 88 (E): CB 29.281 29.281 29.344 -0.063 RESID 88 (E): H 7.747 7.747 8.636 -0.889 RESID 89 (F): N 116.133 116.133 118.708 -2.575 RESID 89 (F): HA 4.169 4.169 4.422 -0.253 RESID 89 (F): C 176.404 176.404 176.311 0.093 RESID 89 (F): CA 59.056 59.056 58.442 0.614 RESID 89 (F): CB 38.842 38.842 39.557 -0.715 RESID 89 (F): H 7.465 7.465 7.978 -0.513 RESID 90 (F): N 119.130 119.130 121.051 -1.921 RESID 90 (F): HA 4.055 4.055 4.089 -0.034 RESID 90 (F): C 176.420 176.420 176.496 -0.076 RESID 90 (F): CA 59.770 59.770 60.673 -0.903 RESID 90 (F): CB 39.313 39.313 39.344 -0.031 RESID 90 (F): H 7.537 7.537 7.955 -0.418 RESID 91 (E): N 118.971 118.971 117.443 1.528 RESID 91 (E): HA 3.740 3.740 3.998 -0.258 RESID 91 (E): C 176.491 176.491 177.027 -0.536 RESID 91 (E): CA 57.231 57.231 56.926 0.305 RESID 91 (E): CB 30.048 30.048 29.926 0.122 RESID 91 (E): H 7.938 7.938 7.932 0.006 RESID 92 (G): N 105.912 105.912 106.587 -0.675 RESID 92 (G): C 173.288 173.288 173.725 -0.437 RESID 92 (G): CA 45.064 45.064 45.224 -0.160 RESID 92 (G): H 7.201 7.201 7.662 -0.461 RESID 93 (F): N 118.877 118.877 115.250 3.627 RESID 93 (F): C 174.128 174.128 172.890 1.238 RESID 93 (F): CA 56.209 56.209 54.334 1.875 RESID 93 (F): CB 38.770 38.770 39.293 -0.523 RESID 93 (F): H 7.844 7.844 7.037 0.807 RESID 94 (P): HA 4.206 4.206 4.538 -0.332 RESID 94 (P): C 176.669 176.669 175.723 0.946 RESID 94 (P): CA 63.701 63.701 63.638 0.063 RESID 94 (P): CB 31.836 31.836 31.226 0.610 RESID 95 (D): N 118.031 118.031 123.801 -5.770 RESID 95 (D): HA 4.407 4.407 4.783 -0.376 RESID 95 (D): C 176.139 176.139 176.572 -0.433 RESID 95 (D): CA 54.481 54.481 52.852 1.629 RESID 95 (D): CB 41.021 41.021 41.943 -0.922 RESID 95 (D): H 8.144 8.144 9.356 -1.212 RESID 96 (K): N 119.472 119.472 118.658 0.814 RESID 96 (K): HA 4.137 4.137 4.263 -0.126 RESID 96 (K): C 176.212 176.212 176.880 -0.668 RESID 96 (K): CA 56.179 56.179 57.536 -1.357 RESID 96 (K): CB 32.783 32.783 32.728 0.055 RESID 96 (K): H 7.980 7.980 7.593 0.387 RESID 97 (Q): N 120.185 120.185 118.257 1.928 RESID 97 (Q): HA 4.421 4.421 4.597 -0.176 RESID 97 (Q): C 173.700 173.700 175.038 -1.338 RESID 97 (Q): CA 53.803 53.803 53.445 0.358 RESID 97 (Q): CB 28.732 28.732 28.076 0.655 RESID 97 (Q): H 8.007 8.007 7.695 0.312 RESID 98 (P): HA 4.243 4.243 4.316 -0.073 RESID 98 (P): C 176.605 176.605 177.934 -1.329 RESID 98 (P): CA 63.014 63.014 64.339 -1.325 RESID 98 (P): CB 31.937 31.937 32.231 -0.294 RESID 99 (R): N 120.677 120.677 114.868 5.809 RESID 99 (R): HA 4.145 4.145 3.968 0.177 RESID 99 (R): C 176.053 176.053 177.500 -1.447 RESID 99 (R): CA 55.972 55.972 58.623 -2.651 RESID 99 (R): CB 30.894 30.894 28.234 2.660 RESID 99 (R): H 8.254 8.254 8.645 -0.391 RESID 100 (K): N 122.775 122.775 120.889 1.886 RESID 100 (K): HA 4.144 4.144 4.218 -0.074 RESID 100 (K): C 175.376 175.376 176.372 -0.996 RESID 100 (K): CA 56.396 56.396 57.458 -1.062 RESID 100 (K): CB 33.289 33.289 32.559 0.730 RESID 100 (K): H 8.230 8.230 7.908 0.322 N HA C CA CB H RESID 3 (S): 5.398 ----- -1.392 -2.261 1.227 1.972 RESID 4 (P): ----- ----- 1.878 0.138 0.306 ----- RESID 5 (L): -0.359 0.059 -0.491 -0.721 0.891 0.642 RESID 6 (E): 0.268 -0.311 1.133 0.919 0.638 0.221 RESID 7 (K): 0.335 -0.169 -0.057 1.475 0.462 0.838 RESID 8 (A): 0.348 -0.297 0.197 0.839 0.173 0.167 RESID 9 (L): -0.164 0.048 -0.024 0.562 0.495 0.158 RESID 10 (D): -1.267 -0.052 0.883 0.263 -0.033 -0.102 RESID 11 (V): 1.138 0.052 2.523 0.290 -0.050 0.668 RESID 12 (M): 2.585 -0.424 0.231 3.881 1.012 0.479 RESID 13 (V): 0.023 0.100 -0.299 -0.393 2.144 0.332 RESID 14 (S): -0.405 -0.410 1.638 1.006 -0.485 1.179 RESID 15 (T): -1.701 0.284 -1.458 0.350 -0.652 0.351 RESID 16 (F): -3.646 -0.381 -0.065 0.537 0.709 -1.225 RESID 17 (H): -3.151 0.506 0.355 0.400 0.913 -1.048 RESID 18 (K): 1.040 -0.215 -0.764 -0.005 0.017 0.624 RESID 19 (Y): -4.383 -0.116 -1.363 -0.550 1.754 -0.890 RESID 20 (S): -0.533 -1.014 0.826 1.490 -1.714 0.338 RESID 21 (G): 0.935 ----- -0.632 0.787 ----- 0.015 RESID 22 (K): 1.812 -0.568 0.606 2.946 -0.919 -0.791 RESID 23 (E): -3.981 -0.015 0.314 -0.642 3.229 0.475 RESID 24 (G): -2.761 ----- -0.842 0.328 ----- 0.196 RESID 25 (D): 2.711 -0.468 3.339 1.905 -0.634 0.455 RESID 26 (K): 14.219 -0.208 1.806 0.549 -2.346 0.947 RESID 27 (F): 2.157 -0.280 -0.863 0.166 -0.566 1.235 RESID 28 (K): -5.390 -0.241 -0.686 0.044 1.399 -0.604 RESID 29 (L): -0.133 0.146 -0.707 -0.697 1.372 0.363 RESID 30 (N): 0.270 -0.435 -1.493 -1.024 -2.188 1.463 RESID 31 (K): -5.065 0.019 -0.313 0.392 0.233 -0.626 RESID 32 (S): -1.222 -0.103 0.935 -0.592 -0.077 -0.536 RESID 33 (E): 0.345 -0.330 -0.612 0.124 1.582 1.004 RESID 34 (L): -4.564 0.005 -0.464 -0.777 -0.061 0.129 RESID 35 (K): -1.227 -0.246 0.269 -0.072 -0.266 -0.291 RESID 36 (E): 0.916 -0.334 -2.879 0.919 -0.384 0.028 RESID 37 (L): -1.259 -0.646 0.608 1.814 0.075 -0.587 RESID 38 (L): -1.553 -0.474 -0.610 0.809 1.366 -0.037 RESID 39 (T): -0.936 -0.594 -0.661 0.658 0.436 -0.294 RESID 40 (R): -5.013 -0.217 0.513 -0.094 0.090 -0.043 RESID 41 (E): -5.109 0.412 1.499 -1.451 -0.227 0.124 RESID 42 (L): -1.088 0.123 -0.299 -0.005 1.926 0.091 RESID 43 (P): ----- -0.229 1.042 -0.031 -1.180 ----- RESID 44 (S): 2.521 -0.215 -1.258 -0.083 -0.496 0.519 RESID 45 (F): -1.543 -0.075 -0.664 -1.210 0.580 0.276 RESID 46 (L): 2.518 -0.698 -1.361 0.823 0.607 -0.041 RESID 47 (G): -4.748 ----- -0.796 -0.835 ----- -0.320 RESID 48 (K): 3.250 -0.175 0.790 -0.142 -0.983 0.976 RESID 49 (R): -0.616 -0.150 1.092 0.162 -1.475 0.146 RESID 50 (T): -2.682 -0.519 0.173 0.457 -1.036 0.125 RESID 51 (D): -2.889 -0.032 0.286 -0.821 -0.706 -0.049 RESID 52 (E): 0.192 0.836 1.561 0.642 -0.189 -0.223 RESID 53 (A): -0.216 0.152 1.382 0.346 -0.181 -0.478 RESID 54 (A): -1.270 -0.094 1.372 0.076 -0.057 0.270 RESID 55 (F): 0.906 -0.233 -0.403 2.050 1.345 0.746 RESID 56 (Q): -2.514 -0.240 0.276 -0.075 -0.101 0.919 RESID 57 (K): -0.081 -0.209 -0.674 0.136 0.107 -0.365 RESID 58 (L): -2.631 -0.103 -0.044 0.199 -0.075 -0.822 RESID 59 (M): -3.276 -0.309 -0.599 0.048 -0.447 -0.740 RESID 60 (S): -2.846 -0.063 -0.281 -0.048 0.167 -0.061 RESID 61 (N): -0.952 -0.302 -1.023 -0.353 -0.080 -0.302 RESID 62 (L): 0.131 -0.230 1.115 0.638 0.957 -0.378 RESID 63 (D): -2.790 -0.266 0.750 -1.571 -1.831 -0.424 RESID 64 (S): -2.398 -0.333 0.189 0.781 -0.571 -0.835 RESID 65 (N): -2.088 -0.085 -0.701 -1.463 -2.185 -0.027 RESID 66 (R): -2.767 -0.195 0.186 0.177 -0.281 -1.074 RESID 67 (D): -1.377 -0.011 0.629 -0.790 -0.667 0.015 RESID 68 (N): 0.085 -0.403 -0.419 0.574 0.067 1.003 RESID 69 (E): -1.140 -0.299 -0.093 -0.144 2.390 -0.103 RESID 70 (V): -1.872 0.817 -0.397 -1.777 1.085 0.892 RESID 71 (D): -0.502 -0.313 -2.619 -0.788 -1.276 -0.411 RESID 72 (F): -0.614 ----- -0.452 0.645 0.815 0.465 RESID 73 (Q): 1.622 -0.056 0.626 0.487 -0.779 -1.018 RESID 74 (E): 1.143 -0.224 1.381 -0.152 0.763 -0.305 RESID 75 (Y): 1.399 -0.375 -1.933 -0.378 0.277 0.208 RESID 76 (S): 1.977 -0.307 0.090 0.990 -0.128 0.431 RESID 77 (V): 0.471 -0.144 1.170 0.340 1.609 -0.627 RESID 78 (F): -0.615 0.251 1.027 -1.476 0.089 -0.081 RESID 79 (L): 0.279 0.071 -0.001 0.085 -0.384 0.410 RESID 80 (S): -3.109 -0.020 -0.906 0.013 0.841 -0.803 RESID 81 (S): -0.802 0.031 0.067 -0.385 -0.385 -0.427 RESID 82 (I): 0.591 -0.011 1.305 -1.297 -0.604 -0.244 RESID 83 (A): 0.271 -0.253 -1.136 0.753 -1.034 0.327 RESID 84 (M): -3.075 0.577 -3.651 -0.708 4.372 -0.311 RESID 85 (M): -4.111 -0.177 -0.335 -0.300 0.662 -0.519 RESID 86 (S): -1.023 -0.078 0.056 -0.678 0.631 -0.572 RESID 87 (N): -1.708 0.052 -1.330 -0.156 -0.158 0.671 RESID 88 (E): -1.319 -0.338 -1.007 -0.180 -0.063 -0.889 RESID 89 (F): -2.575 -0.253 0.093 0.614 -0.715 -0.513 RESID 90 (F): -1.921 -0.034 -0.076 -0.903 -0.031 -0.418 RESID 91 (E): 1.528 -0.258 -0.536 0.305 0.122 0.006 RESID 92 (G): -0.675 ----- -0.437 -0.160 ----- -0.461 RESID 93 (F): 3.627 ----- 1.238 1.875 -0.523 0.807 RESID 94 (P): ----- -0.332 0.946 0.063 0.610 ----- RESID 95 (D): -5.770 -0.376 -0.433 1.629 -0.922 -1.212 RESID 96 (K): 0.814 -0.126 -0.668 -1.357 0.055 0.387 RESID 97 (Q): 1.928 -0.176 -1.338 0.358 0.655 0.312 RESID 98 (P): ----- -0.073 -1.329 -1.325 -0.294 ----- RESID 99 (R): 5.809 0.177 -1.447 -2.651 2.660 -0.391 RESID 100 (K): 1.886 -0.074 -0.996 -1.062 0.730 0.322 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 94 Average Difference: 0.595 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 99 Average Difference: 0.140 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 99 Average Difference: 0.112 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 99 Average Difference: -0.065 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 95 Average Difference: -0.163 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 94 Average Difference: -0.023 +/- 0.629 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.209 4.209 4.422 -0.213 RESID 2 (A): C 173.983 173.983 177.492 -3.509 RESID 2 (A): CA 51.602 51.602 51.663 -0.061 RESID 2 (A): CB 19.876 19.876 17.918 1.958 RESID 3 (S): N 121.630 121.630 120.633 0.997 RESID 3 (S): C 172.689 172.689 174.011 -1.322 RESID 3 (S): CA 56.943 56.943 58.454 -1.511 RESID 3 (S): CB 63.102 63.102 61.513 1.589 RESID 3 (S): H 9.907 9.907 8.153 1.754 RESID 4 (P): C 179.695 179.695 177.894 1.801 RESID 4 (P): CA 65.734 65.734 65.520 0.214 RESID 4 (P): CB 31.780 31.780 31.466 0.314 RESID 5 (L): N 118.522 118.522 118.987 -0.465 RESID 5 (L): HA 4.031 4.031 3.975 0.056 RESID 5 (L): C 177.968 177.968 178.531 -0.563 RESID 5 (L): CA 57.648 57.648 58.395 -0.747 RESID 5 (L): CB 42.635 42.635 41.772 0.863 RESID 5 (L): H 8.277 8.277 7.441 0.836 RESID 6 (E): N 118.997 118.997 118.381 0.616 RESID 6 (E): HA 3.696 3.696 4.046 -0.350 RESID 6 (E): C 180.177 180.177 179.237 0.940 RESID 6 (E): CA 60.339 60.339 59.267 1.072 RESID 6 (E): CB 29.834 29.834 29.106 0.728 RESID 6 (E): H 8.130 8.130 7.905 0.225 RESID 7 (K): N 117.838 117.838 118.609 -0.771 RESID 7 (K): HA 3.996 3.996 4.198 -0.202 RESID 7 (K): C 178.764 178.764 178.269 0.495 RESID 7 (K): CA 59.356 59.356 58.277 1.079 RESID 7 (K): CB 32.159 32.159 32.043 0.116 RESID 7 (K): H 8.341 8.341 7.753 0.588 RESID 8 (A): N 122.327 122.327 121.301 1.026 RESID 8 (A): HA 3.979 3.979 4.241 -0.262 RESID 8 (A): C 179.482 179.482 179.337 0.145 RESID 8 (A): CA 55.168 55.168 54.420 0.747 RESID 8 (A): CB 18.294 18.294 18.200 0.094 RESID 8 (A): H 8.082 8.082 7.107 0.975 RESID 9 (L): N 118.212 118.212 117.569 0.643 RESID 9 (L): HA 3.947 3.947 3.890 0.057 RESID 9 (L): C 178.844 178.844 178.375 0.469 RESID 9 (L): CA 58.209 58.209 57.551 0.658 RESID 9 (L): CB 41.616 41.616 41.064 0.552 RESID 9 (L): H 8.042 8.042 7.901 0.141 RESID 10 (D): N 117.997 117.997 119.531 -1.534 RESID 10 (D): HA 4.387 4.387 4.443 -0.056 RESID 10 (D): C 179.582 179.582 178.702 0.880 RESID 10 (D): CA 57.770 57.770 57.556 0.214 RESID 10 (D): CB 40.994 40.994 41.157 -0.163 RESID 10 (D): H 7.587 7.587 7.625 -0.038 RESID 11 (V): N 120.702 120.702 119.273 1.429 RESID 11 (V): HA 3.737 3.737 3.842 -0.105 RESID 11 (V): C 180.061 180.061 177.574 2.487 RESID 11 (V): CA 66.144 66.144 65.395 0.749 RESID 11 (V): CB 31.626 31.626 31.078 0.548 RESID 11 (V): H 8.099 8.099 7.538 0.561 RESID 12 (M): N 123.185 123.185 120.429 2.756 RESID 12 (M): HA 3.921 3.921 4.499 -0.578 RESID 12 (M): C 178.871 178.871 178.395 0.476 RESID 12 (M): CA 60.784 60.784 59.208 1.576 RESID 12 (M): CB 32.579 32.579 32.227 0.352 RESID 12 (M): H 8.454 8.454 7.834 0.620 RESID 13 (V): N 118.900 118.900 120.559 -1.659 RESID 13 (V): HA 3.925 3.925 3.938 -0.013 RESID 13 (V): C 177.712 177.712 178.038 -0.326 RESID 13 (V): CA 66.680 66.680 67.562 -0.882 RESID 13 (V): CB 33.247 33.247 31.130 2.117 RESID 13 (V): H 8.117 8.117 7.809 0.308 RESID 14 (S): N 114.675 114.675 114.571 0.104 RESID 14 (S): HA 3.966 3.966 4.127 -0.161 RESID 14 (S): C 178.306 178.306 176.474 1.832 RESID 14 (S): CA 61.937 61.937 60.691 1.246 RESID 14 (S): CB 62.474 62.474 62.750 -0.276 RESID 14 (S): H 8.935 8.935 7.684 1.251 RESID 15 (T): N 117.582 117.582 116.649 0.933 RESID 15 (T): HA 4.190 4.190 3.927 0.263 RESID 15 (T): C 174.459 174.459 176.464 -2.005 RESID 15 (T): CA 67.683 67.683 65.806 1.877 RESID 15 (T): CB 68.187 68.187 68.752 -0.565 RESID 15 (T): H 8.543 8.543 8.393 0.150 RESID 16 (F): N 118.606 118.606 124.750 -6.144 RESID 16 (F): HA 3.369 3.369 3.605 -0.236 RESID 16 (F): C 176.480 176.480 176.532 -0.052 RESID 16 (F): CA 62.481 62.481 61.860 0.621 RESID 16 (F): CB 39.236 39.236 38.727 0.509 RESID 16 (F): H 6.809 6.809 7.966 -1.157 RESID 17 (H): N 114.536 114.536 116.061 -1.525 RESID 17 (H): HA 4.726 4.726 3.909 0.817 RESID 17 (H): C 177.124 177.124 177.492 -0.368 RESID 17 (H): CA 57.727 57.727 57.397 0.330 RESID 17 (H): CB 30.148 30.148 29.047 1.101 RESID 17 (H): H 6.955 6.955 7.887 -0.932 RESID 18 (K): N 120.739 120.739 119.642 1.097 RESID 18 (K): HA 3.718 3.718 3.796 -0.078 RESID 18 (K): C 177.006 177.006 176.784 0.222 RESID 18 (K): CA 58.868 58.868 58.728 0.140 RESID 18 (K): CB 32.114 32.114 32.031 0.083 RESID 18 (K): H 7.820 7.820 7.525 0.295 RESID 19 (Y): N 112.545 112.545 114.245 -1.700 RESID 19 (Y): HA 4.139 4.139 4.416 -0.277 RESID 19 (Y): C 176.218 176.218 177.060 -0.842 RESID 19 (Y): CA 59.898 59.898 58.882 1.016 RESID 19 (Y): CB 40.457 40.457 39.284 1.173 RESID 19 (Y): H 6.730 6.730 7.504 -0.774 RESID 20 (S): N 113.404 113.404 114.826 -1.422 RESID 20 (S): HA 3.385 3.385 4.416 -1.031 RESID 20 (S): C 176.961 176.961 175.889 1.072 RESID 20 (S): CA 61.866 61.866 59.665 2.201 RESID 20 (S): CB 60.904 60.904 62.990 -2.086 RESID 20 (S): H 8.493 8.493 7.781 0.712 RESID 21 (G): N 109.001 109.001 108.583 0.418 RESID 21 (G): C 173.502 173.502 174.536 -1.034 RESID 21 (G): CA 45.539 45.539 44.882 0.657 RESID 21 (G): H 7.512 7.512 7.569 -0.057 RESID 22 (K): N 120.754 120.754 119.609 1.145 RESID 22 (K): HA 3.795 3.795 4.330 -0.534 RESID 22 (K): C 177.354 177.354 176.420 0.934 RESID 22 (K): CA 60.007 60.007 57.282 2.725 RESID 22 (K): CB 32.983 32.983 33.859 -0.876 RESID 22 (K): H 6.958 6.958 7.972 -1.014 RESID 23 (E): N 115.305 115.305 119.460 -4.155 RESID 23 (E): HA 4.458 4.458 4.473 -0.015 RESID 23 (E): C 176.733 176.733 176.425 0.308 RESID 23 (E): CA 54.435 54.435 55.122 -0.687 RESID 23 (E): CB 34.354 34.354 31.135 3.219 RESID 23 (E): H 9.425 9.425 8.830 0.595 RESID 24 (G): N 112.542 112.542 115.603 -3.061 RESID 24 (G): C 173.486 173.486 174.364 -0.878 RESID 24 (G): CA 46.342 46.342 46.244 0.098 RESID 24 (G): H 8.879 8.879 8.714 0.165 RESID 25 (D): N 125.117 125.117 123.140 1.977 RESID 25 (D): HA 4.283 4.283 4.964 -0.681 RESID 25 (D): C 179.177 179.177 175.997 3.180 RESID 25 (D): CA 55.114 55.114 53.316 1.798 RESID 25 (D): CB 41.736 41.736 41.988 -0.252 RESID 25 (D): H 8.423 8.423 8.067 0.356 RESID 26 (K): N 131.175 131.175 117.170 14.005 RESID 26 (K): HA 4.196 4.196 4.542 -0.346 RESID 26 (K): C 176.638 176.638 174.806 1.832 RESID 26 (K): CA 57.968 57.968 55.389 2.579 RESID 26 (K): CB 31.223 31.223 33.508 -2.285 RESID 26 (K): H 9.247 9.247 8.761 0.486 RESID 27 (F): N 118.593 118.593 115.808 2.785 RESID 27 (F): HA 4.699 4.699 4.990 -0.291 RESID 27 (F): C 173.452 173.452 174.230 -0.778 RESID 27 (F): CA 56.032 56.032 57.849 -1.817 RESID 27 (F): CB 39.091 39.091 41.012 -1.921 RESID 27 (F): H 9.335 9.335 8.093 1.242 RESID 28 (K): N 113.854 113.854 119.473 -5.619 RESID 28 (K): HA 5.004 5.004 5.304 -0.300 RESID 28 (K): C 174.468 174.468 175.136 -0.668 RESID 28 (K): CA 55.287 55.287 55.307 -0.020 RESID 28 (K): CB 39.018 39.018 37.577 1.441 RESID 28 (K): H 6.985 6.985 7.729 -0.744 RESID 29 (L): N 124.858 124.858 124.838 0.020 RESID 29 (L): HA 5.013 5.013 4.919 0.094 RESID 29 (L): C 175.791 175.791 176.563 -0.772 RESID 29 (L): CA 52.599 52.599 53.325 -0.726 RESID 29 (L): CB 43.557 43.557 42.247 1.310 RESID 29 (L): H 9.454 9.454 9.072 0.382 RESID 30 (N): N 122.896 122.896 122.645 0.251 RESID 30 (N): HA 4.578 4.578 5.165 -0.587 RESID 30 (N): C 174.969 174.969 176.673 -1.704 RESID 30 (N): CA 51.098 51.098 52.145 -1.047 RESID 30 (N): CB 37.358 37.358 39.509 -2.151 RESID 30 (N): H 9.560 9.560 8.181 1.379 RESID 31 (K): N 115.136 115.136 119.854 -4.718 RESID 31 (K): HA 3.870 3.870 3.830 0.040 RESID 31 (K): C 177.992 177.992 178.371 -0.379 RESID 31 (K): CA 61.035 61.035 60.829 0.206 RESID 31 (K): CB 32.205 32.205 31.902 0.303 RESID 31 (K): H 8.204 8.204 8.615 -0.411 RESID 32 (S): N 113.755 113.755 114.100 -0.345 RESID 32 (S): HA 3.939 3.939 4.069 -0.130 RESID 32 (S): C 177.484 177.484 176.406 1.078 RESID 32 (S): CA 61.374 61.374 61.656 -0.282 RESID 32 (S): CB 62.733 62.733 62.613 0.120 RESID 32 (S): H 7.575 7.575 8.219 -0.644 RESID 33 (E): N 122.657 122.657 122.014 0.643 RESID 33 (E): HA 3.913 3.913 3.961 -0.048 RESID 33 (E): C 178.560 178.560 178.901 -0.341 RESID 33 (E): CA 58.842 58.842 58.845 -0.003 RESID 33 (E): CB 31.199 31.199 29.541 1.658 RESID 33 (E): H 8.608 8.608 7.626 0.982 RESID 34 (L): N 117.375 117.375 122.151 -4.776 RESID 34 (L): HA 3.805 3.805 3.814 -0.009 RESID 34 (L): C 177.693 177.693 178.025 -0.332 RESID 34 (L): CA 57.776 57.776 58.525 -0.749 RESID 34 (L): CB 41.697 41.697 41.776 -0.080 RESID 34 (L): H 8.859 8.859 8.678 0.181 RESID 35 (K): N 117.418 117.418 118.147 -0.729 RESID 35 (K): HA 3.526 3.526 1.957 1.569 RESID 35 (K): C 179.129 179.129 178.457 0.672 RESID 35 (K): CA 60.166 60.166 59.621 0.545 RESID 35 (K): CB 31.759 31.759 31.412 0.347 RESID 35 (K): H 7.901 7.901 8.043 -0.142 RESID 36 (E): N 120.491 120.491 119.146 1.345 RESID 36 (E): HA 3.719 3.719 3.880 -0.161 RESID 36 (E): C 176.354 176.354 179.451 -3.097 RESID 36 (E): CA 59.969 59.969 58.810 1.159 RESID 36 (E): CB 29.393 29.393 29.387 0.007 RESID 36 (E): H 7.619 7.619 7.387 0.232 RESID 37 (L): N 120.058 120.058 122.081 -2.023 RESID 37 (L): HA 2.425 2.425 3.531 -1.106 RESID 37 (L): C 179.412 179.412 178.734 0.678 RESID 37 (L): CA 59.437 59.437 57.708 1.729 RESID 37 (L): CB 41.804 41.804 41.943 -0.139 RESID 37 (L): H 7.762 7.762 8.236 -0.474 RESID 38 (L): N 116.987 116.987 119.076 -2.089 RESID 38 (L): HA 3.665 3.665 4.174 -0.509 RESID 38 (L): C 178.279 178.279 179.485 -1.206 RESID 38 (L): CA 58.678 58.678 58.338 0.340 RESID 38 (L): CB 42.314 42.314 40.980 1.334 RESID 38 (L): H 8.532 8.532 8.512 0.020 RESID 39 (T): N 108.650 108.650 110.216 -1.566 RESID 39 (T): HA 3.693 3.693 3.997 -0.304 RESID 39 (T): C 176.231 176.231 176.609 -0.378 RESID 39 (T): CA 65.997 65.997 65.855 0.142 RESID 39 (T): CB 69.618 69.618 69.002 0.616 RESID 39 (T): H 7.883 7.883 8.426 -0.543 RESID 40 (R): N 115.482 115.482 118.036 -2.554 RESID 40 (R): HA 4.152 4.152 4.458 -0.306 RESID 40 (R): C 178.520 178.520 178.019 0.501 RESID 40 (R): CA 58.035 58.035 57.579 0.456 RESID 40 (R): CB 31.245 31.245 30.534 0.711 RESID 40 (R): H 8.015 8.015 8.120 -0.105 RESID 41 (E): N 112.106 112.106 118.601 -6.495 RESID 41 (E): HA 4.834 4.834 4.471 0.363 RESID 41 (E): C 177.856 177.856 176.901 0.955 RESID 41 (E): CA 55.198 55.198 57.139 -1.941 RESID 41 (E): CB 30.321 30.321 31.098 -0.777 RESID 41 (E): H 8.463 8.463 8.446 0.017 RESID 42 (L): N 119.287 119.287 121.534 -2.247 RESID 42 (L): HA 5.052 5.052 4.977 0.075 RESID 42 (L): C 174.457 174.457 174.541 -0.084 RESID 42 (L): CA 52.838 52.838 52.433 0.405 RESID 42 (L): CB 44.083 44.083 42.205 1.878 RESID 42 (L): H 7.688 7.688 7.832 -0.144 RESID 43 (P): HA 4.204 4.204 4.342 -0.138 RESID 43 (P): C 179.969 179.969 178.790 1.179 RESID 43 (P): CA 65.689 65.689 66.065 -0.376 RESID 43 (P): CB 30.827 30.827 31.996 -1.169 RESID 44 (S): N 114.352 114.352 113.377 0.975 RESID 44 (S): HA 4.093 4.093 4.214 -0.121 RESID 44 (S): C 175.709 175.709 176.321 -0.612 RESID 44 (S): CA 60.793 60.793 61.286 -0.493 RESID 44 (S): CB 62.400 62.400 62.883 -0.483 RESID 44 (S): H 8.674 8.674 8.437 0.237 RESID 45 (F): N 121.558 121.558 119.617 1.941 RESID 45 (F): HA 4.152 4.152 4.231 -0.079 RESID 45 (F): C 176.441 176.441 177.044 -0.603 RESID 45 (F): CA 60.334 60.334 60.904 -0.570 RESID 45 (F): CB 39.789 39.789 39.235 0.554 RESID 45 (F): H 7.952 7.952 8.150 -0.198 RESID 46 (L): N 117.590 117.590 117.999 -0.409 RESID 46 (L): HA 3.836 3.836 4.336 -0.500 RESID 46 (L): C 178.236 178.236 179.101 -0.865 RESID 46 (L): CA 56.144 56.144 55.780 0.364 RESID 46 (L): CB 42.516 42.516 42.403 0.113 RESID 46 (L): H 7.906 7.906 8.328 -0.422 RESID 47 (G): N 104.817 104.817 107.721 -2.904 RESID 47 (G): C 174.665 174.665 175.740 -1.075 RESID 47 (G): CA 45.985 45.985 46.610 -0.625 RESID 47 (G): H 7.646 7.646 7.835 -0.189 RESID 48 (K): N 120.422 120.422 120.070 0.352 RESID 48 (K): HA 4.152 4.152 4.055 0.097 RESID 48 (K): C 177.029 177.029 176.633 0.396 RESID 48 (K): CA 56.480 56.480 57.391 -0.911 RESID 48 (K): CB 32.252 32.252 32.929 -0.677 RESID 48 (K): H 8.400 8.400 7.237 1.163 RESID 49 (R): N 119.815 119.815 118.889 0.926 RESID 49 (R): HA 4.303 4.303 4.432 -0.129 RESID 49 (R): C 175.183 175.183 174.282 0.901 RESID 49 (R): CA 55.699 55.699 55.603 0.096 RESID 49 (R): CB 29.507 29.507 31.038 -1.531 RESID 49 (R): H 7.801 7.801 7.879 -0.078 RESID 50 (T): N 110.525 110.525 116.471 -5.946 RESID 50 (T): HA 4.091 4.091 4.089 0.002 RESID 50 (T): C 174.108 174.108 173.723 0.385 RESID 50 (T): CA 61.579 61.579 61.672 -0.093 RESID 50 (T): CB 69.136 69.136 68.177 0.960 RESID 50 (T): H 7.808 7.808 8.292 -0.484 RESID 51 (D): N 121.073 121.073 123.989 -2.916 RESID 51 (D): HA 4.560 4.560 4.874 -0.314 RESID 51 (D): C 175.715 175.715 176.394 -0.679 RESID 51 (D): CA 53.054 53.054 52.331 0.723 RESID 51 (D): CB 41.811 41.811 44.142 -2.331 RESID 51 (D): H 7.924 7.924 7.325 0.599 RESID 52 (E): N 120.418 120.418 123.353 -2.935 RESID 52 (E): HA 4.042 4.042 4.234 -0.192 RESID 52 (E): C 178.726 178.726 178.308 0.418 RESID 52 (E): CA 59.560 59.560 60.151 -0.591 RESID 52 (E): CB 29.384 29.384 29.668 -0.284 RESID 52 (E): H 8.515 8.515 8.983 -0.468 RESID 53 (A): N 120.807 120.807 120.863 -0.056 RESID 53 (A): HA 4.036 4.036 4.148 -0.112 RESID 53 (A): C 180.416 180.416 179.096 1.320 RESID 53 (A): CA 55.141 55.141 54.853 0.288 RESID 53 (A): CB 17.944 17.944 18.126 -0.182 RESID 53 (A): H 8.242 8.242 8.742 -0.500 RESID 54 (A): N 121.069 121.069 122.345 -1.276 RESID 54 (A): HA 3.927 3.927 4.100 -0.173 RESID 54 (A): C 180.846 180.846 179.494 1.352 RESID 54 (A): CA 54.977 54.977 54.606 0.371 RESID 54 (A): CB 18.337 18.337 18.178 0.159 RESID 54 (A): H 7.874 7.874 7.404 0.469 RESID 55 (F): N 118.066 118.066 117.948 0.118 RESID 55 (F): HA 3.967 3.967 4.140 -0.173 RESID 55 (F): C 177.160 177.160 178.120 -0.960 RESID 55 (F): CA 62.029 62.029 61.810 0.219 RESID 55 (F): CB 38.832 38.832 38.093 0.739 RESID 55 (F): H 8.013 8.013 8.400 -0.387 RESID 56 (Q): N 118.474 118.474 120.111 -1.637 RESID 56 (Q): HA 3.740 3.740 3.947 -0.207 RESID 56 (Q): C 178.531 178.531 177.982 0.549 RESID 56 (Q): CA 58.832 58.832 59.271 -0.439 RESID 56 (Q): CB 27.854 27.854 28.502 -0.648 RESID 56 (Q): H 8.265 8.265 8.384 -0.119 RESID 57 (K): N 119.207 119.207 119.807 -0.600 RESID 57 (K): HA 3.853 3.853 4.094 -0.241 RESID 57 (K): C 178.458 178.458 179.093 -0.635 RESID 57 (K): CA 59.077 59.077 59.019 0.058 RESID 57 (K): CB 32.134 32.134 31.797 0.337 RESID 57 (K): H 7.622 7.622 7.807 -0.185 RESID 58 (L): N 119.398 119.398 122.509 -3.111 RESID 58 (L): HA 3.905 3.905 3.996 -0.091 RESID 58 (L): C 178.444 178.444 178.692 -0.248 RESID 58 (L): CA 58.121 58.121 57.784 0.337 RESID 58 (L): CB 41.654 41.654 41.512 0.142 RESID 58 (L): H 7.504 7.504 8.456 -0.952 RESID 59 (M): N 116.434 116.434 119.866 -3.432 RESID 59 (M): HA 3.614 3.614 3.928 -0.314 RESID 59 (M): C 177.513 177.513 178.120 -0.607 RESID 59 (M): CA 58.765 58.765 58.984 -0.219 RESID 59 (M): CB 31.060 31.060 31.742 -0.682 RESID 59 (M): H 8.049 8.049 8.465 -0.416 RESID 60 (S): N 111.447 111.447 114.349 -2.902 RESID 60 (S): HA 4.066 4.066 4.159 -0.093 RESID 60 (S): C 175.986 175.986 176.972 -0.986 RESID 60 (S): CA 61.416 61.416 61.376 0.040 RESID 60 (S): CB 62.945 62.945 62.324 0.621 RESID 60 (S): H 7.839 7.839 8.160 -0.321 RESID 61 (N): N 117.559 117.559 120.141 -2.582 RESID 61 (N): HA 4.350 4.350 4.558 -0.208 RESID 61 (N): C 176.377 176.377 176.705 -0.328 RESID 61 (N): CA 55.003 55.003 55.549 -0.546 RESID 61 (N): CB 38.873 38.873 38.482 0.391 RESID 61 (N): H 7.615 7.615 7.865 -0.250 RESID 62 (L): N 117.926 117.926 116.696 1.230 RESID 62 (L): HA 4.028 4.028 4.337 -0.308 RESID 62 (L): C 178.394 178.394 178.141 0.253 RESID 62 (L): CA 56.997 56.997 56.248 0.749 RESID 62 (L): CB 43.402 43.402 42.309 1.093 RESID 62 (L): H 7.719 7.719 7.868 -0.149 RESID 63 (D): N 115.899 115.899 119.239 -3.340 RESID 63 (D): HA 4.568 4.568 4.784 -0.216 RESID 63 (D): C 176.866 176.866 176.112 0.754 RESID 63 (D): CA 52.740 52.740 54.231 -1.491 RESID 63 (D): CB 39.486 39.486 39.929 -0.443 RESID 63 (D): H 7.707 7.707 8.515 -0.808 RESID 64 (S): N 121.158 121.158 121.034 0.124 RESID 64 (S): HA 4.080 4.080 4.368 -0.288 RESID 64 (S): C 175.780 175.780 175.575 0.205 RESID 64 (S): CA 60.698 60.698 59.629 1.069 RESID 64 (S): CB 63.034 63.034 63.385 -0.351 RESID 64 (S): H 8.034 8.034 8.531 -0.497 RESID 65 (N): N 115.443 115.443 118.841 -3.398 RESID 65 (N): HA 4.664 4.664 4.589 0.075 RESID 65 (N): C 174.775 174.775 175.524 -0.749 RESID 65 (N): CA 51.999 51.999 53.883 -1.884 RESID 65 (N): CB 37.171 37.171 38.834 -1.663 RESID 65 (N): H 8.055 8.055 8.525 -0.470 RESID 66 (R): N 114.242 114.242 117.099 -2.857 RESID 66 (R): HA 3.927 3.927 4.397 -0.470 RESID 66 (R): C 175.354 175.354 174.936 0.418 RESID 66 (R): CA 57.159 57.159 56.878 0.281 RESID 66 (R): CB 26.853 26.853 27.236 -0.383 RESID 66 (R): H 7.560 7.560 8.274 -0.714 RESID 67 (D): N 118.260 118.260 119.890 -1.630 RESID 67 (D): HA 4.602 4.602 4.805 -0.203 RESID 67 (D): C 177.143 177.143 175.455 1.688 RESID 67 (D): CA 53.019 53.019 53.261 -0.242 RESID 67 (D): CB 40.704 40.704 41.698 -0.994 RESID 67 (D): H 8.406 8.406 8.462 -0.056 RESID 68 (N): N 115.091 115.091 115.388 -0.297 RESID 68 (N): HA 3.979 3.979 4.401 -0.422 RESID 68 (N): C 173.046 173.046 173.497 -0.451 RESID 68 (N): CA 55.337 55.337 54.652 0.685 RESID 68 (N): CB 37.890 37.890 38.042 -0.152 RESID 68 (N): H 10.021 10.021 8.987 1.034 RESID 69 (E): N 115.671 115.671 116.898 -1.227 RESID 69 (E): HA 4.698 4.698 5.089 -0.391 RESID 69 (E): C 175.335 175.335 175.149 0.186 RESID 69 (E): CA 54.871 54.871 54.844 0.027 RESID 69 (E): CB 35.633 35.633 33.059 2.574 RESID 69 (E): H 7.724 7.724 8.011 -0.287 RESID 70 (V): N 124.606 124.606 125.816 -1.210 RESID 70 (V): HA 5.135 5.135 4.297 0.838 RESID 70 (V): C 175.876 175.876 176.042 -0.166 RESID 70 (V): CA 61.142 61.142 62.929 -1.787 RESID 70 (V): CB 33.557 33.557 32.646 0.911 RESID 70 (V): H 9.814 9.814 8.773 1.041 RESID 71 (D): N 127.612 127.612 127.359 0.253 RESID 71 (D): HA 5.025 5.025 5.548 -0.523 RESID 71 (D): C 175.018 175.018 177.605 -2.587 RESID 71 (D): CA 52.561 52.561 52.657 -0.096 RESID 71 (D): CB 41.979 41.979 42.996 -1.017 RESID 71 (D): H 8.896 8.896 9.484 -0.588 RESID 72 (F): N 117.738 117.738 118.040 -0.302 RESID 72 (F): C 177.390 177.390 177.698 -0.308 RESID 72 (F): CA 63.026 63.026 62.664 0.362 RESID 72 (F): CB 39.228 39.228 38.683 0.545 RESID 72 (F): H 8.993 8.993 8.273 0.720 RESID 73 (Q): N 120.479 120.479 117.802 2.677 RESID 73 (Q): HA 3.804 3.804 4.076 -0.272 RESID 73 (Q): C 178.583 178.583 178.252 0.331 RESID 73 (Q): CA 60.060 60.060 59.140 0.920 RESID 73 (Q): CB 27.828 27.828 28.734 -0.906 RESID 73 (Q): H 8.246 8.246 9.375 -1.129 RESID 74 (E): N 120.179 120.179 119.968 0.211 RESID 74 (E): HA 3.844 3.844 4.038 -0.194 RESID 74 (E): C 180.584 180.584 179.307 1.277 RESID 74 (E): CA 59.013 59.013 59.437 -0.424 RESID 74 (E): CB 30.406 30.406 29.589 0.817 RESID 74 (E): H 8.782 8.782 9.302 -0.520 RESID 75 (Y): N 122.109 122.109 120.633 1.476 RESID 75 (Y): HA 4.012 4.012 4.416 -0.404 RESID 75 (Y): C 175.383 175.383 177.253 -1.870 RESID 75 (Y): CA 60.223 60.223 60.559 -0.336 RESID 75 (Y): CB 38.790 38.790 38.698 0.092 RESID 75 (Y): H 8.619 8.619 8.516 0.103 RESID 76 (S): N 117.790 117.790 115.624 2.166 RESID 76 (S): HA 3.326 3.326 3.888 -0.562 RESID 76 (S): C 176.930 176.930 176.852 0.078 RESID 76 (S): CA 62.377 62.377 61.410 0.967 RESID 76 (S): CB 62.573 62.573 62.570 0.003 RESID 76 (S): H 8.654 8.654 8.153 0.501 RESID 77 (V): N 123.033 123.033 122.750 0.283 RESID 77 (V): HA 3.579 3.579 3.758 -0.179 RESID 77 (V): C 178.969 178.969 177.928 1.041 RESID 77 (V): CA 66.096 66.096 66.202 -0.106 RESID 77 (V): CB 31.977 31.977 31.624 0.353 RESID 77 (V): H 7.844 7.844 8.630 -0.786 RESID 78 (F): N 121.473 121.473 121.593 -0.120 RESID 78 (F): HA 4.348 4.348 4.076 0.272 RESID 78 (F): C 177.726 177.726 176.765 0.961 RESID 78 (F): CA 59.329 59.329 60.947 -1.618 RESID 78 (F): CB 38.544 38.544 38.694 -0.150 RESID 78 (F): H 7.439 7.439 7.605 -0.166 RESID 79 (L): N 118.574 118.574 117.624 0.950 RESID 79 (L): HA 3.230 3.230 3.110 0.120 RESID 79 (L): C 178.837 178.837 178.908 -0.071 RESID 79 (L): CA 57.730 57.730 57.780 -0.050 RESID 79 (L): CB 40.452 40.452 41.018 -0.566 RESID 79 (L): H 8.298 8.298 8.064 0.234 RESID 80 (S): N 112.827 112.827 115.416 -2.589 RESID 80 (S): HA 3.978 3.978 4.026 -0.048 RESID 80 (S): C 175.796 175.796 176.708 -0.912 RESID 80 (S): CA 62.278 62.278 61.774 0.504 RESID 80 (S): CB 63.148 63.148 62.624 0.524 RESID 80 (S): H 7.728 7.728 8.183 -0.455 RESID 81 (S): N 117.584 117.584 119.774 -2.190 RESID 81 (S): HA 4.151 4.151 4.233 -0.082 RESID 81 (S): C 176.761 176.761 176.709 0.052 RESID 81 (S): CA 61.673 61.673 62.187 -0.514 RESID 81 (S): CB 62.441 62.441 62.658 -0.217 RESID 81 (S): H 7.703 7.703 8.201 -0.498 RESID 82 (I): N 122.194 122.194 122.420 -0.226 RESID 82 (I): HA 3.648 3.648 3.531 0.117 RESID 82 (I): C 178.743 178.743 177.515 1.228 RESID 82 (I): CA 64.149 64.149 65.596 -1.447 RESID 82 (I): CB 36.725 36.725 37.160 -0.435 RESID 82 (I): H 7.490 7.490 7.740 -0.250 RESID 83 (A): N 123.288 123.288 121.843 1.445 RESID 83 (A): HA 3.814 3.814 3.919 -0.105 RESID 83 (A): C 179.019 179.019 179.849 -0.830 RESID 83 (A): CA 55.527 55.527 55.022 0.505 RESID 83 (A): CB 17.649 17.649 18.207 -0.558 RESID 83 (A): H 8.190 8.190 7.405 0.785 RESID 84 (M): N 114.549 114.549 117.955 -3.406 RESID 84 (M): HA 4.660 4.660 4.463 0.197 RESID 84 (M): C 174.776 174.776 178.888 -4.112 RESID 84 (M): CA 58.603 58.603 59.029 -0.426 RESID 84 (M): CB 37.147 37.147 32.846 4.301 RESID 84 (M): H 8.060 8.060 8.303 -0.243 RESID 85 (M): N 114.638 114.638 118.679 -4.041 RESID 85 (M): HA 4.079 4.079 4.292 -0.213 RESID 85 (M): C 178.153 178.153 178.545 -0.392 RESID 85 (M): CA 58.444 58.444 58.470 -0.026 RESID 85 (M): CB 32.523 32.523 31.856 0.667 RESID 85 (M): H 8.097 8.097 8.562 -0.465 RESID 86 (S): N 114.719 114.719 115.354 -0.635 RESID 86 (S): HA 4.184 4.184 4.418 -0.234 RESID 86 (S): C 176.656 176.656 175.920 0.736 RESID 86 (S): CA 60.867 60.867 61.361 -0.494 RESID 86 (S): CB 63.250 63.250 62.538 0.712 RESID 86 (S): H 8.119 8.119 8.771 -0.652 RESID 87 (N): N 119.754 119.754 119.235 0.519 RESID 87 (N): HA 4.578 4.578 4.700 -0.122 RESID 87 (N): C 176.062 176.062 177.210 -1.148 RESID 87 (N): CA 56.176 56.176 55.531 0.645 RESID 87 (N): CB 38.748 38.748 39.014 -0.266 RESID 87 (N): H 8.328 8.328 8.028 0.300 RESID 88 (E): N 117.928 117.928 121.114 -3.186 RESID 88 (E): HA 3.739 3.739 4.170 -0.431 RESID 88 (E): C 177.870 177.870 178.879 -1.009 RESID 88 (E): CA 58.932 58.932 58.886 0.045 RESID 88 (E): CB 29.281 29.281 29.426 -0.145 RESID 88 (E): H 7.747 7.747 8.679 -0.932 RESID 89 (F): N 116.133 116.133 120.791 -4.658 RESID 89 (F): HA 4.169 4.169 4.172 -0.003 RESID 89 (F): C 176.404 176.404 177.200 -0.796 RESID 89 (F): CA 59.056 59.056 60.459 -1.403 RESID 89 (F): CB 38.842 38.842 39.178 -0.336 RESID 89 (F): H 7.465 7.465 8.042 -0.577 RESID 90 (F): N 119.130 119.130 119.351 -0.221 RESID 90 (F): HA 4.055 4.055 4.138 -0.083 RESID 90 (F): C 176.420 176.420 176.010 0.410 RESID 90 (F): CA 59.770 59.770 60.571 -0.801 RESID 90 (F): CB 39.313 39.313 39.150 0.163 RESID 90 (F): H 7.537 7.537 7.702 -0.165 RESID 91 (E): N 118.971 118.971 117.189 1.782 RESID 91 (E): HA 3.740 3.740 4.143 -0.403 RESID 91 (E): C 176.491 176.491 177.344 -0.853 RESID 91 (E): CA 57.231 57.231 56.656 0.575 RESID 91 (E): CB 30.048 30.048 30.566 -0.518 RESID 91 (E): H 7.938 7.938 7.800 0.138 RESID 92 (G): N 105.912 105.912 106.185 -0.273 RESID 92 (G): C 173.288 173.288 173.566 -0.278 RESID 92 (G): CA 45.064 45.064 45.116 -0.052 RESID 92 (G): H 7.201 7.201 8.005 -0.804 RESID 93 (F): N 118.877 118.877 118.700 0.177 RESID 93 (F): C 174.128 174.128 173.655 0.473 RESID 93 (F): CA 56.209 56.209 54.523 1.686 RESID 93 (F): CB 38.770 38.770 41.373 -2.603 RESID 93 (F): H 7.844 7.844 7.523 0.321 RESID 94 (P): HA 4.206 4.206 4.726 -0.520 RESID 94 (P): C 176.669 176.669 176.359 0.310 RESID 94 (P): CA 63.701 63.701 62.937 0.764 RESID 94 (P): CB 31.836 31.836 30.479 1.357 RESID 95 (D): N 118.031 118.031 122.743 -4.712 RESID 95 (D): HA 4.407 4.407 4.503 -0.096 RESID 95 (D): C 176.139 176.139 176.427 -0.288 RESID 95 (D): CA 54.481 54.481 56.317 -1.836 RESID 95 (D): CB 41.021 41.021 41.273 -0.252 RESID 95 (D): H 8.144 8.144 8.840 -0.696 RESID 96 (K): N 119.472 119.472 117.631 1.841 RESID 96 (K): HA 4.137 4.137 4.642 -0.505 RESID 96 (K): C 176.212 176.212 176.090 0.122 RESID 96 (K): CA 56.179 56.179 54.760 1.419 RESID 96 (K): CB 32.783 32.783 31.690 1.093 RESID 96 (K): H 7.980 7.980 7.716 0.264 RESID 97 (Q): N 120.185 120.185 120.330 -0.145 RESID 97 (Q): HA 4.421 4.421 4.791 -0.370 RESID 97 (Q): C 173.700 173.700 174.093 -0.393 RESID 97 (Q): CA 53.803 53.803 52.633 1.170 RESID 97 (Q): CB 28.732 28.732 29.278 -0.546 RESID 97 (Q): H 8.007 8.007 7.676 0.331 RESID 98 (P): HA 4.243 4.243 4.799 -0.556 RESID 98 (P): C 176.605 176.605 176.262 0.343 RESID 98 (P): CA 63.014 63.014 62.774 0.240 RESID 98 (P): CB 31.937 31.937 31.573 0.364 RESID 99 (R): N 120.677 120.677 117.944 2.733 RESID 99 (R): HA 4.145 4.145 4.159 -0.014 RESID 99 (R): C 176.053 176.053 176.737 -0.684 RESID 99 (R): CA 55.972 55.972 57.550 -1.578 RESID 99 (R): CB 30.894 30.894 29.368 1.526 RESID 99 (R): H 8.254 8.254 8.410 -0.156 RESID 100 (K): N 122.775 122.775 115.031 7.744 RESID 100 (K): HA 4.144 4.144 4.157 -0.013 RESID 100 (K): C 175.376 175.376 175.462 -0.086 RESID 100 (K): CA 56.396 56.396 56.559 -0.163 RESID 100 (K): CB 33.289 33.289 33.155 0.134 RESID 100 (K): H 8.230 8.230 7.670 0.560 N HA C CA CB H RESID 3 (S): 0.997 ----- -1.322 -1.511 1.589 1.754 RESID 4 (P): ----- ----- 1.801 0.214 0.314 ----- RESID 5 (L): -0.465 0.056 -0.563 -0.747 0.863 0.836 RESID 6 (E): 0.616 -0.350 0.940 1.072 0.728 0.225 RESID 7 (K): -0.771 -0.202 0.495 1.079 0.116 0.588 RESID 8 (A): 1.026 -0.262 0.145 0.747 0.094 0.975 RESID 9 (L): 0.643 0.057 0.469 0.658 0.552 0.141 RESID 10 (D): -1.534 -0.056 0.880 0.214 -0.163 -0.038 RESID 11 (V): 1.429 -0.105 2.487 0.749 0.548 0.561 RESID 12 (M): 2.756 -0.578 0.476 1.576 0.352 0.620 RESID 13 (V): -1.659 -0.013 -0.326 -0.882 2.117 0.308 RESID 14 (S): 0.104 -0.161 1.832 1.246 -0.276 1.251 RESID 15 (T): 0.933 0.263 -2.005 1.877 -0.565 0.150 RESID 16 (F): -6.144 -0.236 -0.052 0.621 0.509 -1.157 RESID 17 (H): -1.525 0.817 -0.368 0.330 1.101 -0.932 RESID 18 (K): 1.097 -0.078 0.222 0.140 0.083 0.295 RESID 19 (Y): -1.700 -0.277 -0.842 1.016 1.173 -0.774 RESID 20 (S): -1.422 -1.031 1.072 2.201 -2.086 0.712 RESID 21 (G): 0.418 ----- -1.034 0.657 ----- -0.057 RESID 22 (K): 1.145 -0.534 0.934 2.725 -0.876 -1.014 RESID 23 (E): -4.155 -0.015 0.308 -0.687 3.219 0.595 RESID 24 (G): -3.061 ----- -0.878 0.098 ----- 0.165 RESID 25 (D): 1.977 -0.681 3.180 1.798 -0.252 0.356 RESID 26 (K): 14.005 -0.346 1.832 2.579 -2.285 0.486 RESID 27 (F): 2.785 -0.291 -0.778 -1.817 -1.921 1.242 RESID 28 (K): -5.619 -0.300 -0.668 -0.020 1.441 -0.744 RESID 29 (L): 0.020 0.094 -0.772 -0.726 1.310 0.382 RESID 30 (N): 0.251 -0.587 -1.704 -1.047 -2.151 1.379 RESID 31 (K): -4.718 0.040 -0.379 0.206 0.303 -0.411 RESID 32 (S): -0.345 -0.130 1.078 -0.282 0.120 -0.644 RESID 33 (E): 0.643 -0.048 -0.341 -0.003 1.658 0.982 RESID 34 (L): -4.776 -0.009 -0.332 -0.749 -0.080 0.181 RESID 35 (K): -0.729 1.569 0.672 0.545 0.347 -0.142 RESID 36 (E): 1.345 -0.161 -3.097 1.159 0.007 0.232 RESID 37 (L): -2.023 -1.106 0.678 1.729 -0.139 -0.474 RESID 38 (L): -2.089 -0.509 -1.206 0.340 1.334 0.020 RESID 39 (T): -1.566 -0.304 -0.378 0.142 0.616 -0.543 RESID 40 (R): -2.554 -0.306 0.501 0.456 0.711 -0.105 RESID 41 (E): -6.495 0.363 0.955 -1.941 -0.777 0.017 RESID 42 (L): -2.247 0.075 -0.084 0.405 1.878 -0.144 RESID 43 (P): ----- -0.138 1.179 -0.376 -1.169 ----- RESID 44 (S): 0.975 -0.121 -0.612 -0.493 -0.483 0.237 RESID 45 (F): 1.941 -0.079 -0.603 -0.570 0.554 -0.198 RESID 46 (L): -0.409 -0.500 -0.865 0.364 0.113 -0.422 RESID 47 (G): -2.904 ----- -1.075 -0.625 ----- -0.189 RESID 48 (K): 0.352 0.097 0.396 -0.911 -0.677 1.163 RESID 49 (R): 0.926 -0.129 0.901 0.096 -1.531 -0.078 RESID 50 (T): -5.946 0.002 0.385 -0.093 0.960 -0.484 RESID 51 (D): -2.916 -0.314 -0.679 0.723 -2.331 0.599 RESID 52 (E): -2.935 -0.192 0.418 -0.591 -0.284 -0.468 RESID 53 (A): -0.056 -0.112 1.320 0.288 -0.182 -0.500 RESID 54 (A): -1.276 -0.173 1.352 0.371 0.159 0.469 RESID 55 (F): 0.118 -0.173 -0.960 0.219 0.739 -0.387 RESID 56 (Q): -1.637 -0.207 0.549 -0.439 -0.648 -0.119 RESID 57 (K): -0.600 -0.241 -0.635 0.058 0.337 -0.185 RESID 58 (L): -3.111 -0.091 -0.248 0.337 0.142 -0.952 RESID 59 (M): -3.432 -0.314 -0.607 -0.219 -0.682 -0.416 RESID 60 (S): -2.902 -0.093 -0.986 0.040 0.621 -0.321 RESID 61 (N): -2.582 -0.208 -0.328 -0.546 0.391 -0.250 RESID 62 (L): 1.230 -0.308 0.253 0.749 1.093 -0.149 RESID 63 (D): -3.340 -0.216 0.754 -1.491 -0.443 -0.808 RESID 64 (S): 0.124 -0.288 0.205 1.069 -0.351 -0.497 RESID 65 (N): -3.398 0.075 -0.749 -1.884 -1.663 -0.470 RESID 66 (R): -2.857 -0.470 0.418 0.281 -0.383 -0.714 RESID 67 (D): -1.630 -0.203 1.688 -0.242 -0.994 -0.056 RESID 68 (N): -0.297 -0.422 -0.451 0.685 -0.152 1.034 RESID 69 (E): -1.227 -0.391 0.186 0.027 2.574 -0.287 RESID 70 (V): -1.210 0.838 -0.166 -1.787 0.911 1.041 RESID 71 (D): 0.253 -0.523 -2.587 -0.096 -1.017 -0.588 RESID 72 (F): -0.302 ----- -0.308 0.362 0.545 0.720 RESID 73 (Q): 2.677 -0.272 0.331 0.920 -0.906 -1.129 RESID 74 (E): 0.211 -0.194 1.277 -0.424 0.817 -0.520 RESID 75 (Y): 1.476 -0.404 -1.870 -0.336 0.092 0.103 RESID 76 (S): 2.166 -0.562 0.078 0.967 0.003 0.501 RESID 77 (V): 0.283 -0.179 1.041 -0.106 0.353 -0.786 RESID 78 (F): -0.120 0.272 0.961 -1.618 -0.150 -0.166 RESID 79 (L): 0.950 0.120 -0.071 -0.050 -0.566 0.234 RESID 80 (S): -2.589 -0.048 -0.912 0.504 0.524 -0.455 RESID 81 (S): -2.190 -0.082 0.052 -0.514 -0.217 -0.498 RESID 82 (I): -0.226 0.117 1.228 -1.447 -0.435 -0.250 RESID 83 (A): 1.445 -0.105 -0.830 0.505 -0.558 0.785 RESID 84 (M): -3.406 0.197 -4.112 -0.426 4.301 -0.243 RESID 85 (M): -4.041 -0.213 -0.392 -0.026 0.667 -0.465 RESID 86 (S): -0.635 -0.234 0.736 -0.494 0.712 -0.652 RESID 87 (N): 0.519 -0.122 -1.148 0.645 -0.266 0.300 RESID 88 (E): -3.186 -0.431 -1.009 0.045 -0.145 -0.932 RESID 89 (F): -4.658 -0.003 -0.796 -1.403 -0.336 -0.577 RESID 90 (F): -0.221 -0.083 0.410 -0.801 0.163 -0.165 RESID 91 (E): 1.782 -0.403 -0.853 0.575 -0.518 0.138 RESID 92 (G): -0.273 ----- -0.278 -0.052 ----- -0.804 RESID 93 (F): 0.177 ----- 0.473 1.686 -2.603 0.321 RESID 94 (P): ----- -0.520 0.310 0.764 1.357 ----- RESID 95 (D): -4.712 -0.096 -0.288 -1.836 -0.252 -0.696 RESID 96 (K): 1.841 -0.505 0.122 1.419 1.093 0.264 RESID 97 (Q): -0.145 -0.370 -0.393 1.170 -0.546 0.331 RESID 98 (P): ----- -0.556 0.343 0.240 0.364 ----- RESID 99 (R): 2.733 -0.014 -0.684 -1.578 1.526 -0.156 RESID 100 (K): 7.744 -0.013 -0.086 -0.163 0.134 0.560 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 94 Average Difference: 0.690 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 99 Average Difference: 0.149 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 99 Average Difference: 0.080 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 99 Average Difference: -0.097 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 95 Average Difference: -0.150 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 94 Average Difference: 0.010 +/- 0.619 ppm