For BMRB entry 26021: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.557 0.192 RESID 4 (N): C 175.260 175.260 175.883 -0.623 RESID 4 (N): CA 53.831 53.831 54.175 -0.344 RESID 4 (N): CB 38.681 38.681 38.780 -0.099 RESID 5 (A): N 123.648 123.648 121.609 2.039 RESID 5 (A): HA 4.290 4.290 4.629 -0.339 RESID 5 (A): C 178.256 178.256 178.703 -0.447 RESID 5 (A): CA 53.081 53.081 51.789 1.292 RESID 5 (A): CB 19.025 19.025 19.061 -0.035 RESID 5 (A): H 8.520 8.520 8.169 0.351 RESID 6 (G): N 107.044 107.044 108.875 -1.831 RESID 6 (G): C 174.961 174.961 175.489 -0.528 RESID 6 (G): CA 45.830 45.830 46.997 -1.167 RESID 6 (G): H 8.350 8.350 8.238 0.112 RESID 7 (A): N 123.366 123.366 123.631 -0.265 RESID 7 (A): HA 4.216 4.216 4.036 0.180 RESID 7 (A): C 179.006 179.006 179.000 0.006 RESID 7 (A): CA 53.703 53.703 54.587 -0.884 RESID 7 (A): CB 18.844 18.844 18.301 0.543 RESID 7 (A): H 8.078 8.078 8.310 -0.232 RESID 8 (I): N 117.376 117.376 118.238 -0.862 RESID 8 (I): HA 3.780 3.780 3.709 0.071 RESID 8 (I): C 177.032 177.032 178.167 -1.135 RESID 8 (I): CA 63.158 63.158 63.956 -0.798 RESID 8 (I): CB 36.289 36.289 38.069 -1.780 RESID 8 (I): H 7.943 7.943 7.285 0.658 RESID 9 (A): N 121.414 121.414 123.213 -1.799 RESID 9 (A): HA 3.933 3.933 4.063 -0.130 RESID 9 (A): C 180.515 180.515 179.343 1.172 RESID 9 (A): CA 55.098 55.098 54.779 0.319 RESID 9 (A): CB 18.161 18.161 18.087 0.073 RESID 9 (A): H 8.062 8.062 7.589 0.473 RESID 10 (K): N 114.594 114.594 118.881 -4.287 RESID 10 (K): HA 4.164 4.164 4.126 0.038 RESID 10 (K): C 178.099 178.099 177.978 0.121 RESID 10 (K): CA 57.840 57.840 57.686 0.154 RESID 10 (K): CB 32.469 32.469 32.209 0.260 RESID 10 (K): H 7.554 7.554 8.113 -0.559 RESID 11 (L): N 119.662 119.662 118.606 1.056 RESID 11 (L): HA 4.078 4.078 4.135 -0.057 RESID 11 (L): C 177.930 177.930 177.577 0.353 RESID 11 (L): CA 56.556 56.556 55.709 0.847 RESID 11 (L): CB 43.088 43.088 41.636 1.452 RESID 11 (L): H 7.814 7.814 7.404 0.410 RESID 12 (I): N 117.945 117.945 121.065 -3.120 RESID 12 (I): HA 3.692 3.692 3.856 -0.164 RESID 12 (I): CA 67.629 67.629 66.247 1.382 RESID 12 (I): CB 36.410 36.410 34.732 1.678 RESID 12 (I): H 7.426 7.426 7.652 -0.226 RESID 13 (P): HA 4.403 4.403 4.268 0.135 RESID 13 (P): C 179.030 179.030 178.564 0.466 RESID 13 (P): CA 65.244 65.244 65.184 0.060 RESID 13 (P): CB 30.809 30.809 31.044 -0.235 RESID 14 (K): N 117.855 117.855 118.911 -1.056 RESID 14 (K): HA 4.145 4.145 4.039 0.106 RESID 14 (K): C 178.565 178.565 178.574 -0.009 RESID 14 (K): CA 59.433 59.433 59.300 0.133 RESID 14 (K): CB 32.925 32.925 32.181 0.744 RESID 14 (K): H 6.685 6.685 7.522 -0.837 RESID 15 (L): N 118.008 118.008 116.487 1.521 RESID 15 (L): HA 4.003 4.003 4.345 -0.342 RESID 15 (L): C 178.662 178.662 178.947 -0.285 RESID 15 (L): CA 57.712 57.712 56.534 1.178 RESID 15 (L): CB 41.999 41.999 42.287 -0.288 RESID 15 (L): H 8.148 8.148 7.621 0.527 RESID 16 (G): N 103.895 103.895 108.294 -4.399 RESID 16 (G): C 176.838 176.838 175.748 1.090 RESID 16 (G): CA 47.365 47.365 46.903 0.462 RESID 16 (G): H 8.104 8.104 7.665 0.439 RESID 17 (E): N 121.655 121.655 121.647 0.008 RESID 17 (E): HA 4.133 4.133 4.114 0.019 RESID 17 (E): C 179.007 179.007 178.479 0.528 RESID 17 (E): CA 58.811 58.811 59.167 -0.356 RESID 17 (E): CB 29.133 29.133 29.489 -0.356 RESID 17 (E): H 7.817 7.817 7.743 0.074 RESID 18 (L): N 117.834 117.834 116.968 0.866 RESID 18 (L): HA 4.118 4.118 4.438 -0.320 RESID 18 (L): C 177.658 177.658 177.762 -0.104 RESID 18 (L): CA 57.029 57.029 55.916 1.113 RESID 18 (L): CB 41.670 41.670 41.705 -0.035 RESID 18 (L): H 7.389 7.389 7.597 -0.208 RESID 19 (L): N 113.694 113.694 117.630 -3.936 RESID 19 (L): HA 4.162 4.162 4.330 -0.168 RESID 19 (L): C 178.123 178.123 178.532 -0.409 RESID 19 (L): CA 55.852 55.852 56.141 -0.289 RESID 19 (L): CB 42.220 42.220 41.496 0.724 RESID 19 (L): H 7.269 7.269 7.409 -0.140 RESID 20 (V): N 112.778 112.778 113.457 -0.679 RESID 20 (V): HA 4.443 4.443 4.139 0.304 RESID 20 (V): C 177.021 177.021 176.760 0.261 RESID 20 (V): CA 61.855 61.855 63.773 -1.918 RESID 20 (V): CB 32.778 32.778 32.295 0.483 RESID 20 (V): H 7.356 7.356 7.799 -0.443 RESID 21 (G): N 108.962 108.962 107.315 1.647 RESID 21 (G): C 173.813 173.813 174.506 -0.693 RESID 21 (G): CA 45.046 45.046 44.787 0.259 RESID 21 (G): H 7.925 7.925 8.221 -0.296 RESID 22 (E): N 120.607 120.607 122.361 -1.754 RESID 22 (E): HA 4.278 4.278 4.668 -0.390 RESID 22 (E): C 175.869 175.869 175.707 0.162 RESID 22 (E): CA 56.030 56.030 55.331 0.699 RESID 22 (E): CB 28.681 28.681 28.991 -0.310 RESID 22 (E): H 8.300 8.300 8.120 0.180 RESID 23 (Y): N 120.738 120.738 119.182 1.556 RESID 23 (Y): HA 4.557 4.557 5.131 -0.574 RESID 23 (Y): C 175.264 175.264 174.157 1.107 RESID 23 (Y): CA 57.561 57.561 57.173 0.388 RESID 23 (Y): CB 39.246 39.246 39.127 0.119 RESID 23 (Y): H 7.756 7.756 7.501 0.255 RESID 24 (K): N 122.095 122.095 121.829 0.266 RESID 24 (K): HA 4.183 4.183 4.479 -0.296 RESID 24 (K): C 175.742 175.742 174.815 0.927 RESID 24 (K): CA 56.118 56.118 55.499 0.619 RESID 24 (K): CB 30.719 30.719 30.763 -0.044 RESID 24 (K): H 8.692 8.692 8.342 0.350 RESID 25 (L): N 121.123 121.123 120.049 1.074 RESID 25 (L): HA 4.492 4.492 4.710 -0.218 RESID 25 (L): C 177.487 177.487 176.274 1.213 RESID 25 (L): CA 54.334 54.334 53.531 0.804 RESID 25 (L): CB 43.758 43.758 45.113 -1.355 RESID 25 (L): H 8.088 8.088 7.719 0.369 RESID 26 (H): N 122.993 122.993 118.769 4.224 RESID 26 (H): HA 4.501 4.501 4.742 -0.241 RESID 26 (H): C 176.716 176.716 176.593 0.123 RESID 26 (H): CA 57.197 57.197 54.934 2.263 RESID 26 (H): CB 31.357 31.357 30.573 0.784 RESID 26 (H): H 8.882 8.882 8.625 0.257 RESID 27 (K): N 124.894 124.894 119.836 5.058 RESID 27 (K): HA 3.948 3.948 4.335 -0.387 RESID 27 (K): C 178.873 178.873 178.836 0.037 RESID 27 (K): CA 60.011 60.011 58.956 1.054 RESID 27 (K): CB 32.442 32.442 32.670 -0.228 RESID 27 (K): H 8.699 8.699 8.464 0.235 RESID 28 (G): N 111.258 111.258 105.850 5.408 RESID 28 (G): C 176.131 176.131 175.335 0.796 RESID 28 (G): CA 46.490 46.490 46.294 0.196 RESID 28 (G): H 9.814 9.814 8.629 1.185 RESID 29 (V): N 122.719 122.719 121.586 1.133 RESID 29 (V): HA 3.892 3.892 3.873 0.019 RESID 29 (V): C 177.628 177.628 177.839 -0.211 RESID 29 (V): CA 65.520 65.520 64.769 0.751 RESID 29 (V): CB 31.742 31.742 31.869 -0.126 RESID 29 (V): H 7.431 7.431 7.313 0.118 RESID 30 (K): N 119.791 119.791 119.836 -0.045 RESID 30 (K): HA 3.635 3.635 3.745 -0.110 RESID 30 (K): C 177.666 177.666 178.422 -0.756 RESID 30 (K): CA 61.024 61.024 59.461 1.563 RESID 30 (K): CB 32.405 32.405 31.468 0.936 RESID 30 (K): H 8.255 8.255 7.581 0.674 RESID 31 (K): N 117.918 117.918 118.789 -0.871 RESID 31 (K): HA 4.116 4.116 4.169 -0.053 RESID 31 (K): C 177.784 177.784 179.136 -1.352 RESID 31 (K): CA 58.703 58.703 58.830 -0.126 RESID 31 (K): CB 31.845 31.845 31.857 -0.012 RESID 31 (K): H 7.689 7.689 7.747 -0.058 RESID 32 (N): N 116.347 116.347 116.744 -0.397 RESID 32 (N): HA 4.520 4.520 4.811 -0.291 RESID 32 (N): C 177.764 177.764 177.108 0.656 RESID 32 (N): CA 56.315 56.315 56.049 0.266 RESID 32 (N): CB 38.632 38.632 38.910 -0.278 RESID 32 (N): H 7.556 7.556 8.182 -0.626 RESID 33 (I): N 120.592 120.592 120.311 0.281 RESID 33 (I): HA 3.282 3.282 3.754 -0.472 RESID 33 (I): C 177.074 177.074 177.424 -0.350 RESID 33 (I): CA 65.888 65.888 63.282 2.607 RESID 33 (I): CB 37.178 37.178 37.069 0.109 RESID 33 (I): H 8.236 8.236 7.797 0.439 RESID 34 (E): N 120.595 120.595 119.675 0.920 RESID 34 (E): HA 3.788 3.788 3.884 -0.096 RESID 34 (E): C 179.739 179.739 178.845 0.894 RESID 34 (E): CA 60.239 60.239 59.703 0.536 RESID 34 (E): CB 29.845 29.845 28.947 0.898 RESID 34 (E): H 8.551 8.551 8.418 0.133 RESID 35 (D): N 120.600 120.600 120.822 -0.222 RESID 35 (D): HA 4.412 4.412 4.451 -0.039 RESID 35 (D): C 178.681 178.681 178.224 0.457 RESID 35 (D): CA 57.462 57.462 56.909 0.553 RESID 35 (D): CB 39.750 39.750 41.203 -1.453 RESID 35 (D): H 8.670 8.670 7.551 1.119 RESID 36 (L): N 123.004 123.004 120.509 2.495 RESID 36 (L): HA 4.095 4.095 3.898 0.197 RESID 36 (L): C 178.035 178.035 178.835 -0.800 RESID 36 (L): CA 58.028 58.028 58.002 0.026 RESID 36 (L): CB 41.876 41.876 41.931 -0.055 RESID 36 (L): H 8.166 8.166 7.361 0.805 RESID 37 (L): N 120.178 120.178 119.380 0.798 RESID 37 (L): HA 3.856 3.856 3.910 -0.054 RESID 37 (L): C 178.128 178.128 178.049 0.079 RESID 37 (L): CA 58.675 58.675 58.101 0.574 RESID 37 (L): CB 42.155 42.155 41.662 0.493 RESID 37 (L): H 8.736 8.736 8.183 0.553 RESID 38 (K): N 118.110 118.110 118.557 -0.447 RESID 38 (K): HA 3.933 3.933 3.904 0.029 RESID 38 (K): C 179.533 179.533 178.680 0.853 RESID 38 (K): CA 60.273 60.273 59.873 0.400 RESID 38 (K): CB 32.277 32.277 32.158 0.119 RESID 38 (K): H 7.770 7.770 7.771 -0.001 RESID 39 (E): N 119.265 119.265 119.193 0.072 RESID 39 (E): HA 4.302 4.302 4.159 0.143 RESID 39 (E): C 179.720 179.720 178.975 0.745 RESID 39 (E): CA 58.758 58.758 58.350 0.408 RESID 39 (E): CB 29.590 29.590 29.260 0.330 RESID 39 (E): H 7.709 7.709 7.556 0.153 RESID 40 (L): N 119.007 119.007 120.475 -1.468 RESID 40 (L): HA 4.050 4.050 3.897 0.153 RESID 40 (L): C 179.690 179.690 179.374 0.316 RESID 40 (L): CA 57.651 57.651 57.897 -0.246 RESID 40 (L): CB 41.685 41.685 41.011 0.674 RESID 40 (L): H 8.851 8.851 7.992 0.859 RESID 41 (K): N 120.500 120.500 118.674 1.826 RESID 41 (K): HA 3.952 3.952 4.010 -0.058 RESID 41 (K): C 180.223 180.223 179.181 1.042 RESID 41 (K): CA 60.891 60.891 59.605 1.286 RESID 41 (K): CB 32.067 32.067 31.949 0.118 RESID 41 (K): H 8.482 8.482 8.652 -0.170 RESID 42 (T): N 119.555 119.555 113.234 6.321 RESID 42 (T): HA 4.000 4.000 4.222 -0.222 RESID 42 (T): C 176.633 176.633 176.600 0.033 RESID 42 (T): CA 66.574 66.574 64.669 1.905 RESID 42 (T): CB 67.924 67.924 68.467 -0.543 RESID 42 (T): H 7.863 7.863 7.648 0.215 RESID 43 (M): N 122.839 122.839 122.352 0.487 RESID 43 (M): HA 4.022 4.022 3.988 0.034 RESID 43 (M): C 177.290 177.290 178.266 -0.976 RESID 43 (M): CA 59.731 59.731 60.306 -0.575 RESID 43 (M): CB 33.610 33.610 32.211 1.399 RESID 43 (M): H 8.714 8.714 8.705 0.009 RESID 44 (N): N 118.049 118.049 117.363 0.686 RESID 44 (N): HA 4.374 4.374 4.267 0.107 RESID 44 (N): C 176.297 176.297 177.725 -1.428 RESID 44 (N): CA 56.894 56.894 56.686 0.208 RESID 44 (N): CB 39.406 39.406 38.474 0.932 RESID 44 (N): H 8.988 8.988 8.194 0.794 RESID 45 (A): N 119.260 119.260 121.708 -2.448 RESID 45 (A): HA 4.066 4.066 4.041 0.025 RESID 45 (A): C 180.476 180.476 179.208 1.268 RESID 45 (A): CA 55.268 55.268 54.618 0.650 RESID 45 (A): CB 17.688 17.688 18.053 -0.365 RESID 45 (A): H 7.675 7.675 7.540 0.135 RESID 46 (A): N 121.126 121.126 121.610 -0.484 RESID 46 (A): HA 4.116 4.116 4.109 0.007 RESID 46 (A): C 179.314 179.314 179.029 0.285 RESID 46 (A): CA 54.986 54.986 55.101 -0.115 RESID 46 (A): CB 18.222 18.222 18.656 -0.434 RESID 46 (A): H 7.872 7.872 7.838 0.034 RESID 47 (L): N 119.328 119.328 116.700 2.628 RESID 47 (L): HA 4.191 4.191 4.050 0.141 RESID 47 (L): C 180.403 180.403 178.363 2.040 RESID 47 (L): CA 58.046 58.046 57.781 0.265 RESID 47 (L): CB 41.950 41.950 41.348 0.602 RESID 47 (L): H 8.529 8.529 7.654 0.875 RESID 48 (I): N 121.653 121.653 118.153 3.500 RESID 48 (I): HA 3.702 3.702 3.724 -0.022 RESID 48 (I): C 178.730 178.730 177.793 0.937 RESID 48 (I): CA 64.910 64.910 64.490 0.420 RESID 48 (I): CB 37.912 37.912 37.629 0.283 RESID 48 (I): H 8.386 8.386 7.368 1.018 RESID 49 (K): N 119.896 119.896 118.525 1.371 RESID 49 (K): HA 4.043 4.043 4.195 -0.152 RESID 49 (K): C 179.999 179.999 179.119 0.880 RESID 49 (K): CA 59.057 59.057 59.061 -0.004 RESID 49 (K): CB 31.961 31.961 32.536 -0.575 RESID 49 (K): H 7.456 7.456 7.436 0.020 RESID 50 (I): N 119.964 119.964 115.590 4.374 RESID 50 (I): HA 3.736 3.736 4.093 -0.357 RESID 50 (I): C 177.960 177.960 177.614 0.346 RESID 50 (I): CA 64.349 64.349 63.799 0.550 RESID 50 (I): CB 38.132 38.132 37.603 0.529 RESID 50 (I): H 8.154 8.154 8.772 -0.618 RESID 51 (G): N 106.709 106.709 107.922 -1.213 RESID 51 (G): C 174.461 174.461 175.018 -0.557 RESID 51 (G): CA 45.909 45.909 46.378 -0.469 RESID 51 (G): H 7.932 7.932 7.874 0.058 RESID 52 (E): N 118.736 118.736 119.310 -0.574 RESID 52 (E): HA 4.320 4.320 4.187 0.133 RESID 52 (E): C 176.789 176.789 177.061 -0.272 RESID 52 (E): CA 56.274 56.274 57.376 -1.102 RESID 52 (E): CB 30.112 30.112 30.148 -0.037 RESID 52 (E): H 7.597 7.597 7.518 0.079 RESID 53 (V): N 122.982 122.982 118.699 4.283 RESID 53 (V): HA 4.261 4.261 4.403 -0.142 RESID 53 (V): CA 60.385 60.385 58.880 1.505 RESID 53 (V): CB 32.822 32.822 30.886 1.936 RESID 53 (V): H 7.511 7.511 7.610 -0.099 RESID 54 (P): HA 4.645 4.645 4.798 -0.152 RESID 54 (P): CA 61.578 61.578 61.588 -0.010 RESID 54 (P): CB 31.535 31.535 31.077 0.458 RESID 55 (P): HA 4.191 4.191 4.346 -0.155 RESID 55 (P): C 178.258 178.258 176.755 1.503 RESID 55 (P): CA 65.428 65.428 64.317 1.111 RESID 55 (P): CB 31.846 31.846 31.993 -0.147 RESID 56 (D): N 114.117 114.117 116.388 -2.271 RESID 56 (D): HA 4.491 4.491 4.483 0.008 RESID 56 (D): C 176.696 176.696 177.668 -0.972 RESID 56 (D): CA 55.138 55.138 55.594 -0.456 RESID 56 (D): CB 39.726 39.726 40.704 -0.978 RESID 56 (D): H 8.489 8.489 8.192 0.297 RESID 57 (Q): N 117.641 117.641 116.351 1.290 RESID 57 (Q): HA 4.374 4.374 4.217 0.157 RESID 57 (Q): C 175.765 175.765 176.882 -1.117 RESID 57 (Q): CA 55.290 55.290 55.982 -0.692 RESID 57 (Q): CB 29.646 29.646 29.346 0.300 RESID 57 (Q): H 8.206 8.206 7.639 0.567 RESID 58 (L): N 122.141 122.141 121.983 0.158 RESID 58 (L): HA 4.450 4.450 4.245 0.205 RESID 58 (L): C 176.849 176.849 176.175 0.674 RESID 58 (L): CA 54.995 54.995 55.252 -0.257 RESID 58 (L): CB 43.231 43.231 42.232 0.999 RESID 58 (L): H 7.152 7.152 7.673 -0.521 RESID 59 (D): N 125.643 125.643 120.301 5.342 RESID 59 (D): HA 4.719 4.719 4.840 -0.121 RESID 59 (D): C 177.249 177.249 177.136 0.113 RESID 59 (D): CA 53.403 53.403 53.262 0.141 RESID 59 (D): CB 42.232 42.232 43.209 -0.977 RESID 59 (D): H 9.312 9.312 7.989 1.323 RESID 60 (S): N 116.550 116.550 114.622 1.928 RESID 60 (S): HA 4.124 4.124 4.230 -0.106 RESID 60 (S): C 176.840 176.840 176.306 0.534 RESID 60 (S): CA 61.722 61.722 61.067 0.655 RESID 60 (S): CB 62.815 62.815 63.395 -0.580 RESID 60 (S): H 8.647 8.647 8.437 0.210 RESID 61 (Q): N 121.394 121.394 119.558 1.836 RESID 61 (Q): HA 4.131 4.131 4.299 -0.168 RESID 61 (Q): C 178.629 178.629 177.648 0.981 RESID 61 (Q): CA 58.753 58.753 58.678 0.075 RESID 61 (Q): CB 28.253 28.253 28.590 -0.338 RESID 61 (Q): H 8.453 8.453 8.271 0.182 RESID 62 (D): N 122.187 122.187 119.788 2.399 RESID 62 (D): HA 4.619 4.619 4.452 0.167 RESID 62 (D): C 178.318 178.318 178.376 -0.058 RESID 62 (D): CA 57.462 57.462 57.470 -0.008 RESID 62 (D): CB 41.036 41.036 40.657 0.379 RESID 62 (D): H 8.311 8.311 8.475 -0.164 RESID 63 (K): N 120.325 120.325 118.533 1.792 RESID 63 (K): HA 4.009 4.009 4.063 -0.054 RESID 63 (K): C 178.765 178.765 179.296 -0.531 RESID 63 (K): CA 59.753 59.753 59.337 0.416 RESID 63 (K): CB 32.453 32.453 32.420 0.032 RESID 63 (K): H 7.923 7.923 7.665 0.258 RESID 64 (L): N 119.491 119.491 120.377 -0.886 RESID 64 (L): HA 4.226 4.226 4.235 -0.009 RESID 64 (L): C 179.526 179.526 178.300 1.226 RESID 64 (L): CA 57.798 57.798 57.946 -0.148 RESID 64 (L): CB 41.775 41.775 41.585 0.190 RESID 64 (L): H 7.820 7.820 7.827 -0.007 RESID 65 (W): N 120.674 120.674 122.107 -1.433 RESID 65 (W): HA 4.308 4.308 4.169 0.139 RESID 65 (W): C 177.379 177.379 177.534 -0.155 RESID 65 (W): CA 61.802 61.802 61.262 0.540 RESID 65 (W): CB 28.411 28.411 28.745 -0.334 RESID 65 (W): H 8.196 8.196 7.939 0.257 RESID 66 (A): N 120.606 120.606 119.648 0.958 RESID 66 (A): HA 3.709 3.709 3.473 0.236 RESID 66 (A): C 180.376 180.376 179.042 1.334 RESID 66 (A): CA 55.564 55.564 54.582 0.982 RESID 66 (A): CB 17.654 17.654 17.931 -0.277 RESID 66 (A): H 8.305 8.305 7.555 0.750 RESID 67 (D): N 119.175 119.175 119.260 -0.085 RESID 67 (D): HA 4.450 4.450 4.230 0.220 RESID 67 (D): C 178.757 178.757 178.195 0.562 RESID 67 (D): CA 57.492 57.492 57.278 0.214 RESID 67 (D): CB 40.154 40.154 40.723 -0.569 RESID 67 (D): H 7.945 7.945 7.774 0.171 RESID 68 (E): N 122.322 122.322 118.326 3.996 RESID 68 (E): HA 4.015 4.015 4.217 -0.202 RESID 68 (E): C 180.055 180.055 179.049 1.006 RESID 68 (E): CA 60.110 60.110 59.157 0.953 RESID 68 (E): CB 29.647 29.647 29.796 -0.149 RESID 68 (E): H 8.168 8.168 8.448 -0.280 RESID 69 (V): N 122.135 122.135 118.240 3.895 RESID 69 (V): HA 3.252 3.252 3.741 -0.489 RESID 69 (V): C 177.736 177.736 177.873 -0.137 RESID 69 (V): CA 66.539 66.539 65.107 1.432 RESID 69 (V): CB 31.242 31.242 30.953 0.289 RESID 69 (V): H 8.424 8.424 7.365 1.059 RESID 70 (R): N 121.373 121.373 119.242 2.131 RESID 70 (R): HA 3.692 3.692 3.890 -0.198 RESID 70 (R): C 179.117 179.117 178.975 0.142 RESID 70 (R): CA 60.165 60.165 59.327 0.838 RESID 70 (R): CB 29.654 29.654 30.011 -0.357 RESID 70 (R): H 7.916 7.916 7.674 0.242 RESID 71 (E): N 119.075 119.075 119.816 -0.741 RESID 71 (E): HA 4.063 4.063 3.953 0.110 RESID 71 (E): C 179.119 179.119 178.821 0.298 RESID 71 (E): CA 59.687 59.687 58.883 0.805 RESID 71 (E): CB 29.270 29.270 28.842 0.428 RESID 71 (E): H 8.031 8.031 8.463 -0.432 RESID 72 (L): N 120.503 120.503 121.033 -0.530 RESID 72 (L): HA 4.057 4.057 4.015 0.042 RESID 72 (L): C 178.734 178.734 178.531 0.203 RESID 72 (L): CA 57.422 57.422 57.031 0.391 RESID 72 (L): CB 41.408 41.408 41.706 -0.298 RESID 72 (L): H 8.175 8.175 7.575 0.600 RESID 73 (S): N 115.243 115.243 115.893 -0.650 RESID 73 (S): HA 3.824 3.824 3.933 -0.109 RESID 73 (S): C 175.697 175.697 176.429 -0.732 RESID 73 (S): CA 62.384 62.384 61.157 1.227 RESID 73 (S): CB 62.093 62.093 62.791 -0.698 RESID 73 (S): H 8.411 8.411 7.800 0.611 RESID 74 (Y): N 121.342 121.342 120.791 0.551 RESID 74 (Y): HA 4.491 4.491 4.250 0.241 RESID 74 (Y): C 178.747 178.747 177.749 0.998 RESID 74 (Y): CA 60.435 60.435 60.763 -0.328 RESID 74 (Y): CB 37.507 37.507 38.130 -0.623 RESID 74 (Y): H 7.314 7.314 7.778 -0.464 RESID 75 (V): N 120.779 120.779 118.251 2.528 RESID 75 (V): HA 3.861 3.861 3.790 0.071 RESID 75 (V): C 179.788 179.788 178.116 1.672 RESID 75 (V): CA 66.048 66.048 64.662 1.386 RESID 75 (V): CB 31.714 31.714 31.131 0.583 RESID 75 (V): H 7.740 7.740 7.892 -0.152 RESID 76 (I): N 120.598 120.598 120.231 0.367 RESID 76 (I): HA 3.700 3.700 3.626 0.074 RESID 76 (I): C 177.066 177.066 178.174 -1.108 RESID 76 (I): CA 65.919 65.919 65.076 0.843 RESID 76 (I): CB 37.385 37.385 37.170 0.215 RESID 76 (I): H 8.584 8.584 7.458 1.126 RESID 77 (E): N 120.468 120.468 119.273 1.195 RESID 77 (E): HA 3.649 3.649 3.961 -0.312 RESID 77 (E): C 177.502 177.502 178.771 -1.269 RESID 77 (E): CA 60.862 60.862 59.538 1.324 RESID 77 (E): CB 29.352 29.352 28.734 0.618 RESID 77 (E): H 8.445 8.445 7.941 0.504 RESID 78 (D): N 117.382 117.382 119.165 -1.783 RESID 78 (D): HA 4.391 4.391 4.469 -0.078 RESID 78 (D): C 177.382 177.382 177.829 -0.447 RESID 78 (D): CA 57.495 57.495 56.455 1.040 RESID 78 (D): CB 41.935 41.935 40.584 1.351 RESID 78 (D): H 7.885 7.885 7.987 -0.102 RESID 79 (A): N 120.171 120.171 121.894 -1.723 RESID 79 (A): HA 4.050 4.050 4.001 0.049 RESID 79 (A): C 181.193 181.193 178.873 2.320 RESID 79 (A): CA 55.055 55.055 55.241 -0.186 RESID 79 (A): CB 18.420 18.420 18.338 0.082 RESID 79 (A): H 7.754 7.754 7.814 -0.060 RESID 80 (V): N 119.541 119.541 112.153 7.388 RESID 80 (V): HA 3.677 3.677 3.907 -0.230 RESID 80 (V): C 177.096 177.096 177.415 -0.319 RESID 80 (V): CA 67.084 67.084 64.318 2.766 RESID 80 (V): CB 31.443 31.443 31.811 -0.368 RESID 80 (V): H 8.635 8.635 7.489 1.146 RESID 81 (D): N 121.140 121.140 122.154 -1.014 RESID 81 (D): HA 4.469 4.469 4.352 0.117 RESID 81 (D): C 179.569 179.569 177.868 1.701 RESID 81 (D): CA 57.929 57.929 57.675 0.254 RESID 81 (D): CB 39.935 39.935 40.745 -0.810 RESID 81 (D): H 8.575 8.575 8.097 0.478 RESID 82 (K): N 118.159 118.159 119.513 -1.354 RESID 82 (K): HA 4.021 4.021 4.022 -0.001 RESID 82 (K): C 178.890 178.890 178.255 0.635 RESID 82 (K): CA 59.067 59.067 58.666 0.401 RESID 82 (K): CB 32.587 32.587 32.070 0.517 RESID 82 (K): H 8.079 8.079 7.862 0.217 RESID 83 (F): N 120.900 120.900 119.149 1.751 RESID 83 (F): HA 4.276 4.276 4.268 0.008 RESID 83 (F): C 177.269 177.269 176.889 0.380 RESID 83 (F): CA 60.943 60.943 61.452 -0.509 RESID 83 (F): CB 39.747 39.747 39.368 0.379 RESID 83 (F): H 8.015 8.015 7.761 0.254 RESID 84 (L): N 118.209 118.209 118.344 -0.135 RESID 84 (L): HA 3.942 3.942 4.039 -0.097 RESID 84 (L): C 178.774 178.774 178.496 0.278 RESID 84 (L): CA 57.170 57.170 57.054 0.116 RESID 84 (L): CB 42.193 42.193 41.565 0.628 RESID 84 (L): H 8.338 8.338 7.549 0.789 RESID 85 (V): N 116.078 116.078 117.382 -1.304 RESID 85 (V): HA 3.991 3.991 3.505 0.486 RESID 85 (V): C 177.252 177.252 177.478 -0.226 RESID 85 (V): CA 64.180 64.180 65.512 -1.332 RESID 85 (V): CB 31.890 31.890 30.928 0.962 RESID 85 (V): H 7.447 7.447 8.085 -0.638 RESID 86 (R): N 120.842 120.842 117.573 3.269 RESID 86 (R): HA 4.227 4.227 4.089 0.138 RESID 86 (R): C 177.520 177.520 179.374 -1.854 RESID 86 (R): CA 57.059 57.059 58.410 -1.351 RESID 86 (R): CB 30.263 30.263 29.885 0.378 RESID 86 (R): H 7.598 7.598 7.301 0.297 RESID 87 (V): N 119.293 119.293 116.672 2.621 RESID 87 (V): HA 3.825 3.825 3.818 0.007 RESID 87 (V): C 176.121 176.121 177.238 -1.117 RESID 87 (V): CA 63.438 63.438 65.510 -2.072 RESID 87 (V): CB 31.772 31.772 30.799 0.973 RESID 87 (V): H 7.994 7.994 7.851 0.143 RESID 88 (H): N 120.016 120.016 117.884 2.132 RESID 88 (H): HA 4.637 4.637 4.382 0.255 RESID 88 (H): C 175.639 175.639 176.186 -0.547 RESID 88 (H): CA 56.351 56.351 56.409 -0.058 RESID 88 (H): CB 29.681 29.681 30.349 -0.668 RESID 88 (H): H 7.969 7.969 7.838 0.131 RESID 89 (G): N 109.587 109.587 106.882 2.705 RESID 89 (G): C 173.730 173.730 174.535 -0.805 RESID 89 (G): CA 45.169 45.169 45.284 -0.115 RESID 89 (G): H 8.083 8.083 8.198 -0.115 RESID 90 (V): N 118.224 118.224 122.464 -4.240 RESID 90 (V): HA 4.138 4.138 3.965 0.173 RESID 90 (V): C 176.018 176.018 175.584 0.434 RESID 90 (V): CA 62.425 62.425 62.956 -0.531 RESID 90 (V): CB 32.616 32.616 32.564 0.052 RESID 90 (V): H 7.944 7.944 7.915 0.029 RESID 91 (E): N 124.313 124.313 123.826 0.487 RESID 91 (E): HA 4.606 4.606 4.747 -0.141 RESID 91 (E): CA 54.176 54.176 53.088 1.088 RESID 91 (E): CB 29.760 29.760 29.697 0.063 RESID 91 (E): H 8.423 8.423 8.247 0.176 RESID 92 (P): HA 4.337 4.337 4.494 -0.157 RESID 92 (P): C 176.504 176.504 175.712 0.792 RESID 92 (P): CA 63.372 63.372 63.129 0.243 RESID 92 (P): CB 32.167 32.167 32.140 0.027 RESID 93 (D): N 120.275 120.275 121.671 -1.396 RESID 93 (D): HA 4.572 4.572 4.732 -0.160 RESID 93 (D): CA 53.970 53.970 53.535 0.435 RESID 93 (D): CB 41.515 41.515 44.350 -2.836 RESID 93 (D): H 8.286 8.286 8.266 0.020 RESID 94 (D): N 121.181 121.181 125.285 -4.104 RESID 94 (D): HA 4.565 4.565 4.399 0.166 RESID 94 (D): C 176.474 176.474 177.333 -0.859 RESID 94 (D): CA 54.373 54.373 57.360 -2.987 RESID 94 (D): CB 41.225 41.225 41.141 0.084 RESID 94 (D): H 8.259 8.259 8.830 -0.571 RESID 95 (N): N 118.728 118.728 117.553 1.175 RESID 95 (N): HA 4.694 4.694 4.730 -0.036 RESID 95 (N): C 176.272 176.272 177.812 -1.540 RESID 95 (N): CA 53.986 53.986 56.122 -2.136 RESID 95 (N): CB 38.729 38.729 39.079 -0.350 RESID 95 (N): H 8.474 8.474 8.241 0.233 RESID 96 (T): N 113.868 113.868 115.888 -2.020 RESID 96 (T): HA 4.220 4.220 3.991 0.229 RESID 96 (T): C 175.107 175.107 175.953 -0.846 RESID 96 (T): CA 63.200 63.200 65.293 -2.093 RESID 96 (T): CB 69.475 69.475 68.504 0.971 RESID 96 (T): H 8.263 8.263 8.131 0.132 RESID 97 (N): N 119.954 119.954 119.012 0.942 RESID 97 (N): HA 4.616 4.616 4.429 0.187 RESID 97 (N): C 176.275 176.275 176.460 -0.185 RESID 97 (N): CA 53.956 53.956 55.181 -1.225 RESID 97 (N): CB 38.692 38.692 38.781 -0.089 RESID 97 (N): H 8.431 8.431 8.174 0.257 RESID 98 (G): N 108.847 108.847 107.141 1.706 RESID 98 (G): C 175.533 175.533 175.495 0.038 RESID 98 (G): CA 46.011 46.011 46.026 -0.015 RESID 98 (G): H 8.338 8.338 7.827 0.511 RESID 99 (F): N 118.492 118.492 120.955 -2.463 RESID 99 (F): HA 4.248 4.248 4.048 0.200 RESID 99 (F): CA 60.959 60.959 61.657 -0.698 RESID 99 (F): CB 38.159 38.159 39.295 -1.136 RESID 99 (F): H 8.370 8.370 7.603 0.767 RESID 100 (K): N 120.987 120.987 118.667 2.320 RESID 100 (K): H 8.256 8.256 8.653 -0.397 RESID 101 (G): N 108.186 108.186 106.940 1.246 RESID 101 (G): C 177.075 177.075 175.848 1.227 RESID 101 (G): CA 46.902 46.902 46.563 0.339 RESID 101 (G): H 8.300 8.300 8.181 0.119 RESID 102 (L): N 121.439 121.439 122.701 -1.262 RESID 102 (L): HA 4.097 4.097 4.033 0.064 RESID 102 (L): C 179.836 179.836 178.532 1.304 RESID 102 (L): CA 57.358 57.358 57.245 0.113 RESID 102 (L): CB 41.770 41.770 41.569 0.201 RESID 102 (L): H 7.777 7.777 7.246 0.531 RESID 103 (M): N 122.290 122.290 118.209 4.081 RESID 103 (M): HA 4.220 4.220 4.203 0.017 RESID 103 (M): C 177.739 177.739 178.114 -0.375 RESID 103 (M): CA 58.739 58.739 57.807 0.932 RESID 103 (M): CB 31.895 31.895 32.502 -0.607 RESID 103 (M): H 8.409 8.409 8.582 -0.173 RESID 104 (K): N 119.750 119.750 118.211 1.539 RESID 104 (K): HA 4.067 4.067 4.138 -0.071 RESID 104 (K): C 179.301 179.301 179.592 -0.291 RESID 104 (K): CA 59.764 59.764 58.575 1.189 RESID 104 (K): CB 32.047 32.047 31.906 0.141 RESID 104 (K): H 7.916 7.916 7.663 0.253 RESID 105 (R): N 117.967 117.967 118.423 -0.456 RESID 105 (R): HA 4.026 4.026 4.138 -0.112 RESID 105 (R): C 178.777 178.777 178.546 0.231 RESID 105 (R): CA 59.364 59.364 59.750 -0.386 RESID 105 (R): CB 30.997 30.997 30.314 0.683 RESID 105 (R): H 7.719 7.719 7.796 -0.077 RESID 106 (T): N 117.211 117.211 112.779 4.432 RESID 106 (T): HA 4.301 4.301 4.186 0.115 RESID 106 (T): C 176.254 176.254 176.418 -0.164 RESID 106 (T): CA 67.860 67.860 66.036 1.824 RESID 106 (T): CB 67.860 67.860 68.426 -0.566 RESID 106 (T): H 8.152 8.152 8.117 0.035 RESID 107 (T): N 117.939 117.939 117.176 0.763 RESID 107 (T): HA 3.971 3.971 3.978 -0.007 RESID 107 (T): C 176.780 176.780 176.361 0.419 RESID 107 (T): CA 66.822 66.822 66.580 0.242 RESID 107 (T): CB 68.818 68.818 68.403 0.416 RESID 107 (T): H 8.651 8.651 8.100 0.551 RESID 108 (K): N 120.867 120.867 120.799 0.068 RESID 108 (K): HA 4.022 4.022 4.141 -0.119 RESID 108 (K): C 179.045 179.045 178.872 0.173 RESID 108 (K): CA 59.834 59.834 59.019 0.815 RESID 108 (K): CB 32.473 32.473 32.233 0.240 RESID 108 (K): H 7.694 7.694 7.614 0.080 RESID 109 (L): N 119.472 119.472 118.795 0.677 RESID 109 (L): HA 4.321 4.321 4.224 0.097 RESID 109 (L): C 179.974 179.974 178.812 1.162 RESID 109 (L): CA 57.593 57.593 57.259 0.334 RESID 109 (L): CB 41.860 41.860 42.175 -0.315 RESID 109 (L): H 7.559 7.559 7.625 -0.066 RESID 110 (L): N 121.832 121.832 120.042 1.790 RESID 110 (L): HA 4.191 4.191 4.103 0.088 RESID 110 (L): C 178.101 178.101 179.142 -1.041 RESID 110 (L): CA 57.892 57.892 57.679 0.213 RESID 110 (L): CB 41.884 41.884 40.655 1.229 RESID 110 (L): H 8.567 8.567 8.705 -0.138 RESID 111 (K): N 117.972 117.972 116.702 1.270 RESID 111 (K): HA 3.979 3.979 4.051 -0.072 RESID 111 (K): C 177.677 177.677 178.469 -0.792 RESID 111 (K): CA 58.785 58.785 58.569 0.216 RESID 111 (K): CB 32.209 32.209 31.920 0.289 RESID 111 (K): H 7.965 7.965 8.181 -0.216 RESID 112 (K): N 115.433 115.433 117.610 -2.177 RESID 112 (K): HA 4.110 4.110 4.152 -0.042 RESID 112 (K): C 178.270 178.270 178.288 -0.018 RESID 112 (K): CA 58.951 58.951 58.071 0.880 RESID 112 (K): CB 32.791 32.791 32.680 0.111 RESID 112 (K): H 7.334 7.334 7.437 -0.103 RESID 113 (V): N 114.861 114.861 119.724 -4.863 RESID 113 (V): HA 3.831 3.831 3.770 0.061 RESID 113 (V): C 176.999 176.999 177.865 -0.866 RESID 113 (V): CA 63.505 63.505 65.246 -1.741 RESID 113 (V): CB 32.287 32.287 32.390 -0.103 RESID 113 (V): H 7.298 7.298 7.608 -0.310 RESID 114 (V): N 121.457 121.457 117.991 3.466 RESID 114 (V): HA 3.722 3.722 3.800 -0.078 RESID 114 (V): C 177.737 177.737 176.941 0.796 RESID 114 (V): CA 65.224 65.224 66.037 -0.813 RESID 114 (V): CB 31.753 31.753 31.160 0.593 RESID 114 (V): H 7.855 7.855 8.164 -0.309 RESID 115 (D): N 120.804 120.804 119.683 1.121 RESID 115 (D): HA 4.455 4.455 4.488 -0.033 RESID 115 (D): C 177.380 177.380 176.934 0.446 RESID 115 (D): CA 55.921 55.921 55.877 0.044 RESID 115 (D): CB 40.372 40.372 40.613 -0.241 RESID 115 (D): H 8.311 8.311 7.931 0.380 RESID 116 (K): N 119.582 119.582 118.080 1.502 RESID 116 (K): HA 4.095 4.095 4.066 0.029 RESID 116 (K): C 177.077 177.077 177.919 -0.842 RESID 116 (K): CA 57.711 57.711 58.185 -0.474 RESID 116 (K): CB 33.488 33.488 33.767 -0.279 RESID 116 (K): H 7.639 7.639 7.889 -0.250 RESID 117 (H): N 115.246 115.246 112.569 2.677 RESID 117 (H): HA 4.625 4.625 4.795 -0.170 RESID 117 (H): C 175.497 175.497 175.722 -0.225 RESID 117 (H): CA 56.175 56.175 56.366 -0.191 RESID 117 (H): CB 30.475 30.475 32.112 -1.637 RESID 117 (H): H 8.108 8.108 7.691 0.417 RESID 118 (G): N 109.944 109.944 108.912 1.032 RESID 118 (G): C 174.093 174.093 174.035 0.058 RESID 118 (G): CA 46.064 46.064 44.934 1.130 RESID 118 (G): H 8.153 8.153 7.723 0.430 RESID 119 (I): N 118.468 118.468 122.100 -3.632 RESID 119 (I): HA 4.122 4.122 3.889 0.233 RESID 119 (I): C 174.777 174.777 176.070 -1.293 RESID 119 (I): CA 61.101 61.101 61.468 -0.367 RESID 119 (I): CB 38.631 38.631 36.494 2.137 RESID 119 (I): H 7.828 7.828 7.997 -0.169 N HA C CA CB H RESID 5 (A): 2.039 -0.339 -0.447 1.292 -0.035 0.351 RESID 6 (G): -1.831 ----- -0.528 -1.167 ----- 0.112 RESID 7 (A): -0.265 0.180 0.006 -0.884 0.543 -0.232 RESID 8 (I): -0.862 0.071 -1.135 -0.798 -1.780 0.658 RESID 9 (A): -1.799 -0.130 1.172 0.319 0.073 0.473 RESID 10 (K): -4.287 0.038 0.121 0.154 0.260 -0.559 RESID 11 (L): 1.056 -0.057 0.353 0.847 1.452 0.410 RESID 12 (I): -3.120 -0.164 ----- 1.382 1.678 -0.226 RESID 13 (P): ----- 0.135 0.466 0.060 -0.235 ----- RESID 14 (K): -1.056 0.106 -0.009 0.133 0.744 -0.837 RESID 15 (L): 1.521 -0.342 -0.285 1.178 -0.288 0.527 RESID 16 (G): -4.399 ----- 1.090 0.462 ----- 0.439 RESID 17 (E): 0.008 0.019 0.528 -0.356 -0.356 0.074 RESID 18 (L): 0.866 -0.320 -0.104 1.113 -0.035 -0.208 RESID 19 (L): -3.936 -0.168 -0.409 -0.289 0.724 -0.140 RESID 20 (V): -0.679 0.304 0.261 -1.918 0.483 -0.443 RESID 21 (G): 1.647 ----- -0.693 0.259 ----- -0.296 RESID 22 (E): -1.754 -0.390 0.162 0.699 -0.310 0.180 RESID 23 (Y): 1.556 -0.574 1.107 0.388 0.119 0.255 RESID 24 (K): 0.266 -0.296 0.927 0.619 -0.044 0.350 RESID 25 (L): 1.074 -0.218 1.213 0.804 -1.355 0.369 RESID 26 (H): 4.224 -0.241 0.123 2.263 0.784 0.257 RESID 27 (K): 5.058 -0.387 0.037 1.054 -0.228 0.235 RESID 28 (G): 5.408 ----- 0.796 0.196 ----- 1.185 RESID 29 (V): 1.133 0.019 -0.211 0.751 -0.126 0.118 RESID 30 (K): -0.045 -0.110 -0.756 1.563 0.936 0.674 RESID 31 (K): -0.871 -0.053 -1.352 -0.126 -0.012 -0.058 RESID 32 (N): -0.397 -0.291 0.656 0.266 -0.278 -0.626 RESID 33 (I): 0.281 -0.472 -0.350 2.607 0.109 0.439 RESID 34 (E): 0.920 -0.096 0.894 0.536 0.898 0.133 RESID 35 (D): -0.222 -0.039 0.457 0.553 -1.453 1.119 RESID 36 (L): 2.495 0.197 -0.800 0.026 -0.055 0.805 RESID 37 (L): 0.798 -0.054 0.079 0.574 0.493 0.553 RESID 38 (K): -0.447 0.029 0.853 0.400 0.119 -0.001 RESID 39 (E): 0.072 0.143 0.745 0.408 0.330 0.153 RESID 40 (L): -1.468 0.153 0.316 -0.246 0.674 0.859 RESID 41 (K): 1.826 -0.058 1.042 1.286 0.118 -0.170 RESID 42 (T): 6.321 -0.222 0.033 1.905 -0.543 0.215 RESID 43 (M): 0.487 0.034 -0.976 -0.575 1.399 0.009 RESID 44 (N): 0.686 0.107 -1.428 0.208 0.932 0.794 RESID 45 (A): -2.448 0.025 1.268 0.650 -0.365 0.135 RESID 46 (A): -0.484 0.007 0.285 -0.115 -0.434 0.034 RESID 47 (L): 2.628 0.141 2.040 0.265 0.602 0.875 RESID 48 (I): 3.500 -0.022 0.937 0.420 0.283 1.018 RESID 49 (K): 1.371 -0.152 0.880 -0.004 -0.575 0.020 RESID 50 (I): 4.374 -0.357 0.346 0.550 0.529 -0.618 RESID 51 (G): -1.213 ----- -0.557 -0.469 ----- 0.058 RESID 52 (E): -0.574 0.133 -0.272 -1.102 -0.037 0.079 RESID 53 (V): 4.283 -0.142 ----- 1.505 1.936 -0.099 RESID 54 (P): ----- -0.152 ----- -0.010 0.458 ----- RESID 55 (P): ----- -0.155 1.503 1.111 -0.147 ----- RESID 56 (D): -2.271 0.008 -0.972 -0.456 -0.978 0.297 RESID 57 (Q): 1.290 0.157 -1.117 -0.692 0.300 0.567 RESID 58 (L): 0.158 0.205 0.674 -0.257 0.999 -0.521 RESID 59 (D): 5.342 -0.121 0.113 0.141 -0.977 1.323 RESID 60 (S): 1.928 -0.106 0.534 0.655 -0.580 0.210 RESID 61 (Q): 1.836 -0.168 0.981 0.075 -0.338 0.182 RESID 62 (D): 2.399 0.167 -0.058 -0.008 0.379 -0.164 RESID 63 (K): 1.792 -0.054 -0.531 0.416 0.032 0.258 RESID 64 (L): -0.886 -0.009 1.226 -0.148 0.190 -0.007 RESID 65 (W): -1.433 0.139 -0.155 0.540 -0.334 0.257 RESID 66 (A): 0.958 0.236 1.334 0.982 -0.277 0.750 RESID 67 (D): -0.085 0.220 0.562 0.214 -0.569 0.171 RESID 68 (E): 3.996 -0.202 1.006 0.953 -0.149 -0.280 RESID 69 (V): 3.895 -0.489 -0.137 1.432 0.289 1.059 RESID 70 (R): 2.131 -0.198 0.142 0.838 -0.357 0.242 RESID 71 (E): -0.741 0.110 0.298 0.805 0.428 -0.432 RESID 72 (L): -0.530 0.042 0.203 0.391 -0.298 0.600 RESID 73 (S): -0.650 -0.109 -0.732 1.227 -0.698 0.611 RESID 74 (Y): 0.551 0.241 0.998 -0.328 -0.623 -0.464 RESID 75 (V): 2.528 0.071 1.672 1.386 0.583 -0.152 RESID 76 (I): 0.367 0.074 -1.108 0.843 0.215 1.126 RESID 77 (E): 1.195 -0.312 -1.269 1.324 0.618 0.504 RESID 78 (D): -1.783 -0.078 -0.447 1.040 1.351 -0.102 RESID 79 (A): -1.723 0.049 2.320 -0.186 0.082 -0.060 RESID 80 (V): 7.388 -0.230 -0.319 2.766 -0.368 1.146 RESID 81 (D): -1.014 0.117 1.701 0.254 -0.810 0.478 RESID 82 (K): -1.354 -0.001 0.635 0.401 0.517 0.217 RESID 83 (F): 1.751 0.008 0.380 -0.509 0.379 0.254 RESID 84 (L): -0.135 -0.097 0.278 0.116 0.628 0.789 RESID 85 (V): -1.304 0.486 -0.226 -1.332 0.962 -0.638 RESID 86 (R): 3.269 0.138 -1.854 -1.351 0.378 0.297 RESID 87 (V): 2.621 0.007 -1.117 -2.072 0.973 0.143 RESID 88 (H): 2.132 0.255 -0.547 -0.058 -0.668 0.131 RESID 89 (G): 2.705 ----- -0.805 -0.115 ----- -0.115 RESID 90 (V): -4.240 0.173 0.434 -0.531 0.052 0.029 RESID 91 (E): 0.487 -0.141 ----- 1.088 0.063 0.176 RESID 92 (P): ----- -0.157 0.792 0.243 0.027 ----- RESID 93 (D): -1.396 -0.160 ----- 0.435 -2.836 0.020 RESID 94 (D): -4.104 0.166 -0.859 -2.987 0.084 -0.571 RESID 95 (N): 1.175 -0.036 -1.540 -2.136 -0.350 0.233 RESID 96 (T): -2.020 0.229 -0.846 -2.093 0.971 0.132 RESID 97 (N): 0.942 0.187 -0.185 -1.225 -0.089 0.257 RESID 98 (G): 1.706 ----- 0.038 -0.015 ----- 0.511 RESID 99 (F): -2.463 0.200 ----- -0.698 -1.136 0.767 RESID 100 (K): 2.320 ----- ----- ----- ----- -0.397 RESID 101 (G): 1.246 ----- 1.227 0.339 ----- 0.119 RESID 102 (L): -1.262 0.064 1.304 0.113 0.201 0.531 RESID 103 (M): 4.081 0.017 -0.375 0.932 -0.607 -0.173 RESID 104 (K): 1.539 -0.071 -0.291 1.189 0.141 0.253 RESID 105 (R): -0.456 -0.112 0.231 -0.386 0.683 -0.077 RESID 106 (T): 4.432 0.115 -0.164 1.824 -0.566 0.035 RESID 107 (T): 0.763 -0.007 0.419 0.242 0.416 0.551 RESID 108 (K): 0.068 -0.119 0.173 0.815 0.240 0.080 RESID 109 (L): 0.677 0.097 1.162 0.334 -0.315 -0.066 RESID 110 (L): 1.790 0.088 -1.041 0.213 1.229 -0.138 RESID 111 (K): 1.270 -0.072 -0.792 0.216 0.289 -0.216 RESID 112 (K): -2.177 -0.042 -0.018 0.880 0.111 -0.103 RESID 113 (V): -4.863 0.061 -0.866 -1.741 -0.103 -0.310 RESID 114 (V): 3.466 -0.078 0.796 -0.813 0.593 -0.309 RESID 115 (D): 1.121 -0.033 0.446 0.044 -0.241 0.380 RESID 116 (K): 1.502 0.029 -0.842 -0.474 -0.279 -0.250 RESID 117 (H): 2.677 -0.170 -0.225 -0.191 -1.637 0.417 RESID 118 (G): 1.032 ----- 0.058 1.130 ----- 0.430 RESID 119 (I): -3.632 0.233 -1.293 -0.367 2.137 -0.169 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 111 Average Difference: -0.592 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 124 Average Difference: -0.008 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 109 Average Difference: -0.102 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 115 Average Difference: -0.227 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 106 Average Difference: -0.078 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 111 Average Difference: -0.183 +/- 0.439 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.740 0.009 RESID 4 (N): C 175.260 175.260 176.004 -0.744 RESID 4 (N): CA 53.831 53.831 53.576 0.255 RESID 4 (N): CB 38.681 38.681 38.941 -0.261 RESID 5 (A): N 123.648 123.648 121.720 1.928 RESID 5 (A): HA 4.290 4.290 4.622 -0.332 RESID 5 (A): C 178.256 178.256 179.022 -0.766 RESID 5 (A): CA 53.081 53.081 51.972 1.109 RESID 5 (A): CB 19.025 19.025 18.345 0.680 RESID 5 (A): H 8.520 8.520 8.423 0.097 RESID 6 (G): N 107.044 107.044 108.377 -1.333 RESID 6 (G): C 174.961 174.961 175.638 -0.677 RESID 6 (G): CA 45.830 45.830 46.729 -0.899 RESID 6 (G): H 8.350 8.350 8.495 -0.145 RESID 7 (A): N 123.366 123.366 123.145 0.221 RESID 7 (A): HA 4.216 4.216 4.100 0.116 RESID 7 (A): C 179.006 179.006 178.608 0.398 RESID 7 (A): CA 53.703 53.703 54.648 -0.945 RESID 7 (A): CB 18.844 18.844 18.642 0.202 RESID 7 (A): H 8.078 8.078 7.949 0.130 RESID 8 (I): N 117.376 117.376 118.111 -0.735 RESID 8 (I): HA 3.780 3.780 3.789 -0.009 RESID 8 (I): C 177.032 177.032 178.261 -1.229 RESID 8 (I): CA 63.158 63.158 64.179 -1.021 RESID 8 (I): CB 36.289 36.289 37.841 -1.552 RESID 8 (I): H 7.943 7.943 7.822 0.121 RESID 9 (A): N 121.414 121.414 122.673 -1.259 RESID 9 (A): HA 3.933 3.933 4.073 -0.140 RESID 9 (A): C 180.515 180.515 179.206 1.309 RESID 9 (A): CA 55.098 55.098 54.694 0.404 RESID 9 (A): CB 18.161 18.161 18.205 -0.044 RESID 9 (A): H 8.062 8.062 8.258 -0.196 RESID 10 (K): N 114.594 114.594 119.122 -4.528 RESID 10 (K): HA 4.164 4.164 4.157 0.007 RESID 10 (K): C 178.099 178.099 177.875 0.224 RESID 10 (K): CA 57.840 57.840 57.538 0.302 RESID 10 (K): CB 32.469 32.469 32.081 0.388 RESID 10 (K): H 7.554 7.554 7.901 -0.347 RESID 11 (L): N 119.662 119.662 118.434 1.228 RESID 11 (L): HA 4.078 4.078 4.186 -0.108 RESID 11 (L): C 177.930 177.930 178.013 -0.083 RESID 11 (L): CA 56.556 56.556 56.072 0.484 RESID 11 (L): CB 43.088 43.088 41.754 1.334 RESID 11 (L): H 7.814 7.814 7.304 0.510 RESID 12 (I): N 117.945 117.945 120.726 -2.781 RESID 12 (I): HA 3.692 3.692 3.912 -0.220 RESID 12 (I): CA 67.629 67.629 66.065 1.564 RESID 12 (I): CB 36.410 36.410 34.748 1.662 RESID 12 (I): H 7.426 7.426 7.613 -0.187 RESID 13 (P): HA 4.403 4.403 4.317 0.086 RESID 13 (P): C 179.030 179.030 178.814 0.216 RESID 13 (P): CA 65.244 65.244 65.138 0.106 RESID 13 (P): CB 30.809 30.809 31.028 -0.219 RESID 14 (K): N 117.855 117.855 118.634 -0.779 RESID 14 (K): HA 4.145 4.145 4.100 0.045 RESID 14 (K): C 178.565 178.565 178.642 -0.077 RESID 14 (K): CA 59.433 59.433 59.040 0.393 RESID 14 (K): CB 32.925 32.925 31.860 1.065 RESID 14 (K): H 6.685 6.685 7.424 -0.739 RESID 15 (L): N 118.008 118.008 116.474 1.534 RESID 15 (L): HA 4.003 4.003 4.415 -0.412 RESID 15 (L): C 178.662 178.662 179.222 -0.560 RESID 15 (L): CA 57.712 57.712 56.418 1.294 RESID 15 (L): CB 41.999 41.999 42.132 -0.133 RESID 15 (L): H 8.148 8.148 7.558 0.590 RESID 16 (G): N 103.895 103.895 108.702 -4.807 RESID 16 (G): C 176.838 176.838 176.392 0.446 RESID 16 (G): CA 47.365 47.365 46.981 0.384 RESID 16 (G): H 8.104 8.104 7.746 0.358 RESID 17 (E): N 121.655 121.655 122.347 -0.692 RESID 17 (E): HA 4.133 4.133 4.114 0.019 RESID 17 (E): C 179.007 179.007 177.998 1.009 RESID 17 (E): CA 58.811 58.811 59.078 -0.267 RESID 17 (E): CB 29.133 29.133 29.755 -0.622 RESID 17 (E): H 7.817 7.817 7.754 0.063 RESID 18 (L): N 117.834 117.834 117.901 -0.067 RESID 18 (L): HA 4.118 4.118 4.468 -0.350 RESID 18 (L): C 177.658 177.658 177.709 -0.051 RESID 18 (L): CA 57.029 57.029 55.438 1.591 RESID 18 (L): CB 41.670 41.670 41.862 -0.192 RESID 18 (L): H 7.389 7.389 7.761 -0.372 RESID 19 (L): N 113.694 113.694 118.300 -4.606 RESID 19 (L): HA 4.162 4.162 4.451 -0.289 RESID 19 (L): C 178.123 178.123 178.310 -0.187 RESID 19 (L): CA 55.852 55.852 55.188 0.664 RESID 19 (L): CB 42.220 42.220 41.831 0.389 RESID 19 (L): H 7.269 7.269 7.866 -0.597 RESID 20 (V): N 112.778 112.778 115.645 -2.867 RESID 20 (V): HA 4.443 4.443 4.087 0.356 RESID 20 (V): C 177.021 177.021 177.168 -0.147 RESID 20 (V): CA 61.855 61.855 63.491 -1.636 RESID 20 (V): CB 32.778 32.778 31.685 1.093 RESID 20 (V): H 7.356 7.356 7.493 -0.137 RESID 21 (G): N 108.962 108.962 109.834 -0.872 RESID 21 (G): C 173.813 173.813 173.921 -0.108 RESID 21 (G): CA 45.046 45.046 45.256 -0.210 RESID 21 (G): H 7.925 7.925 8.557 -0.632 RESID 22 (E): N 120.607 120.607 120.113 0.494 RESID 22 (E): HA 4.278 4.278 4.423 -0.145 RESID 22 (E): C 175.869 175.869 174.970 0.899 RESID 22 (E): CA 56.030 56.030 55.314 0.716 RESID 22 (E): CB 28.681 28.681 29.144 -0.463 RESID 22 (E): H 8.300 8.300 8.502 -0.202 RESID 23 (Y): N 120.738 120.738 121.027 -0.289 RESID 23 (Y): HA 4.557 4.557 4.429 0.128 RESID 23 (Y): C 175.264 175.264 175.112 0.152 RESID 23 (Y): CA 57.561 57.561 57.253 0.308 RESID 23 (Y): CB 39.246 39.246 40.509 -1.263 RESID 23 (Y): H 7.756 7.756 7.787 -0.031 RESID 24 (K): N 122.095 122.095 123.130 -1.035 RESID 24 (K): HA 4.183 4.183 4.641 -0.458 RESID 24 (K): C 175.742 175.742 175.280 0.462 RESID 24 (K): CA 56.118 56.118 56.106 0.012 RESID 24 (K): CB 30.719 30.719 30.978 -0.259 RESID 24 (K): H 8.692 8.692 8.648 0.044 RESID 25 (L): N 121.123 121.123 117.040 4.083 RESID 25 (L): HA 4.492 4.492 4.772 -0.280 RESID 25 (L): C 177.487 177.487 176.071 1.416 RESID 25 (L): CA 54.334 54.334 53.978 0.356 RESID 25 (L): CB 43.758 43.758 42.521 1.237 RESID 25 (L): H 8.088 8.088 7.432 0.656 RESID 26 (H): N 122.993 122.993 119.020 3.973 RESID 26 (H): HA 4.501 4.501 4.561 -0.060 RESID 26 (H): C 176.716 176.716 176.581 0.135 RESID 26 (H): CA 57.197 57.197 56.532 0.665 RESID 26 (H): CB 31.357 31.357 30.958 0.399 RESID 26 (H): H 8.882 8.882 8.481 0.401 RESID 27 (K): N 124.894 124.894 126.474 -1.580 RESID 27 (K): HA 3.948 3.948 4.102 -0.154 RESID 27 (K): C 178.873 178.873 178.458 0.415 RESID 27 (K): CA 60.011 60.011 58.361 1.650 RESID 27 (K): CB 32.442 32.442 32.265 0.177 RESID 27 (K): H 8.699 8.699 8.253 0.446 RESID 28 (G): N 111.258 111.258 107.319 3.939 RESID 28 (G): C 176.131 176.131 175.832 0.299 RESID 28 (G): CA 46.490 46.490 46.940 -0.449 RESID 28 (G): H 9.814 9.814 8.116 1.698 RESID 29 (V): N 122.719 122.719 120.921 1.798 RESID 29 (V): HA 3.892 3.892 3.674 0.218 RESID 29 (V): C 177.628 177.628 177.605 0.023 RESID 29 (V): CA 65.520 65.520 64.860 0.660 RESID 29 (V): CB 31.742 31.742 31.276 0.466 RESID 29 (V): H 7.431 7.431 7.382 0.049 RESID 30 (K): N 119.791 119.791 119.077 0.714 RESID 30 (K): HA 3.635 3.635 3.978 -0.343 RESID 30 (K): C 177.666 177.666 178.541 -0.875 RESID 30 (K): CA 61.024 61.024 59.642 1.382 RESID 30 (K): CB 32.405 32.405 31.995 0.410 RESID 30 (K): H 8.255 8.255 8.125 0.130 RESID 31 (K): N 117.918 117.918 118.206 -0.288 RESID 31 (K): HA 4.116 4.116 3.908 0.208 RESID 31 (K): C 177.784 177.784 178.946 -1.162 RESID 31 (K): CA 58.703 58.703 59.248 -0.545 RESID 31 (K): CB 31.845 31.845 31.964 -0.119 RESID 31 (K): H 7.689 7.689 7.614 0.075 RESID 32 (N): N 116.347 116.347 116.127 0.220 RESID 32 (N): HA 4.520 4.520 4.051 0.469 RESID 32 (N): C 177.764 177.764 176.901 0.863 RESID 32 (N): CA 56.315 56.315 55.904 0.411 RESID 32 (N): CB 38.632 38.632 38.326 0.306 RESID 32 (N): H 7.556 7.556 7.403 0.153 RESID 33 (I): N 120.592 120.592 119.734 0.858 RESID 33 (I): HA 3.282 3.282 3.793 -0.511 RESID 33 (I): C 177.074 177.074 177.504 -0.430 RESID 33 (I): CA 65.888 65.888 63.105 2.783 RESID 33 (I): CB 37.178 37.178 37.089 0.089 RESID 33 (I): H 8.236 8.236 7.168 1.068 RESID 34 (E): N 120.595 120.595 119.814 0.781 RESID 34 (E): HA 3.788 3.788 3.869 -0.081 RESID 34 (E): C 179.739 179.739 178.759 0.980 RESID 34 (E): CA 60.239 60.239 59.738 0.501 RESID 34 (E): CB 29.845 29.845 28.875 0.970 RESID 34 (E): H 8.551 8.551 8.796 -0.245 RESID 35 (D): N 120.600 120.600 120.579 0.021 RESID 35 (D): HA 4.412 4.412 4.475 -0.063 RESID 35 (D): C 178.681 178.681 178.529 0.152 RESID 35 (D): CA 57.462 57.462 56.791 0.671 RESID 35 (D): CB 39.750 39.750 41.083 -1.333 RESID 35 (D): H 8.670 8.670 7.698 0.972 RESID 36 (L): N 123.004 123.004 121.185 1.819 RESID 36 (L): HA 4.095 4.095 4.464 -0.369 RESID 36 (L): C 178.035 178.035 178.876 -0.841 RESID 36 (L): CA 58.028 58.028 57.256 0.772 RESID 36 (L): CB 41.876 41.876 42.246 -0.370 RESID 36 (L): H 8.166 8.166 7.903 0.263 RESID 37 (L): N 120.178 120.178 120.211 -0.033 RESID 37 (L): HA 3.856 3.856 3.997 -0.141 RESID 37 (L): C 178.128 178.128 178.454 -0.326 RESID 37 (L): CA 58.675 58.675 58.012 0.663 RESID 37 (L): CB 42.155 42.155 41.555 0.600 RESID 37 (L): H 8.736 8.736 7.985 0.751 RESID 38 (K): N 118.110 118.110 119.425 -1.315 RESID 38 (K): HA 3.933 3.933 3.895 0.038 RESID 38 (K): C 179.533 179.533 178.930 0.603 RESID 38 (K): CA 60.273 60.273 60.085 0.188 RESID 38 (K): CB 32.277 32.277 32.277 -0.000 RESID 38 (K): H 7.770 7.770 8.240 -0.470 RESID 39 (E): N 119.265 119.265 119.440 -0.175 RESID 39 (E): HA 4.302 4.302 4.094 0.208 RESID 39 (E): C 179.720 179.720 179.060 0.660 RESID 39 (E): CA 58.758 58.758 59.016 -0.258 RESID 39 (E): CB 29.590 29.590 29.741 -0.151 RESID 39 (E): H 7.709 7.709 7.566 0.143 RESID 40 (L): N 119.007 119.007 120.299 -1.292 RESID 40 (L): HA 4.050 4.050 4.108 -0.058 RESID 40 (L): C 179.690 179.690 178.949 0.741 RESID 40 (L): CA 57.651 57.651 57.644 0.007 RESID 40 (L): CB 41.685 41.685 40.928 0.757 RESID 40 (L): H 8.851 8.851 8.242 0.609 RESID 41 (K): N 120.500 120.500 118.334 2.166 RESID 41 (K): HA 3.952 3.952 4.027 -0.075 RESID 41 (K): C 180.223 180.223 178.825 1.398 RESID 41 (K): CA 60.891 60.891 59.939 0.952 RESID 41 (K): CB 32.067 32.067 32.087 -0.020 RESID 41 (K): H 8.482 8.482 8.410 0.072 RESID 42 (T): N 119.555 119.555 112.378 7.177 RESID 42 (T): HA 4.000 4.000 4.138 -0.138 RESID 42 (T): C 176.633 176.633 176.666 -0.033 RESID 42 (T): CA 66.574 66.574 65.249 1.325 RESID 42 (T): CB 67.924 67.924 68.477 -0.553 RESID 42 (T): H 7.863 7.863 7.596 0.267 RESID 43 (M): N 122.839 122.839 121.435 1.404 RESID 43 (M): HA 4.022 4.022 3.945 0.077 RESID 43 (M): C 177.290 177.290 177.951 -0.661 RESID 43 (M): CA 59.731 59.731 59.858 -0.127 RESID 43 (M): CB 33.610 33.610 32.242 1.368 RESID 43 (M): H 8.714 8.714 7.900 0.814 RESID 44 (N): N 118.049 118.049 118.039 0.010 RESID 44 (N): HA 4.374 4.374 4.276 0.098 RESID 44 (N): C 176.297 176.297 177.360 -1.063 RESID 44 (N): CA 56.894 56.894 56.541 0.353 RESID 44 (N): CB 39.406 39.406 38.891 0.515 RESID 44 (N): H 8.988 8.988 8.401 0.587 RESID 45 (A): N 119.260 119.260 121.519 -2.259 RESID 45 (A): HA 4.066 4.066 4.186 -0.120 RESID 45 (A): C 180.476 180.476 179.165 1.311 RESID 45 (A): CA 55.268 55.268 54.362 0.906 RESID 45 (A): CB 17.688 17.688 18.351 -0.663 RESID 45 (A): H 7.675 7.675 7.471 0.204 RESID 46 (A): N 121.126 121.126 123.384 -2.258 RESID 46 (A): HA 4.116 4.116 4.105 0.011 RESID 46 (A): C 179.314 179.314 179.170 0.144 RESID 46 (A): CA 54.986 54.986 55.064 -0.078 RESID 46 (A): CB 18.222 18.222 18.544 -0.322 RESID 46 (A): H 7.872 7.872 7.921 -0.049 RESID 47 (L): N 119.328 119.328 115.927 3.401 RESID 47 (L): HA 4.191 4.191 3.964 0.227 RESID 47 (L): C 180.403 180.403 178.266 2.137 RESID 47 (L): CA 58.046 58.046 58.070 -0.024 RESID 47 (L): CB 41.950 41.950 41.391 0.559 RESID 47 (L): H 8.529 8.529 7.730 0.799 RESID 48 (I): N 121.653 121.653 119.270 2.383 RESID 48 (I): HA 3.702 3.702 3.625 0.077 RESID 48 (I): C 178.730 178.730 178.445 0.285 RESID 48 (I): CA 64.910 64.910 64.804 0.106 RESID 48 (I): CB 37.912 37.912 37.591 0.321 RESID 48 (I): H 8.386 8.386 7.240 1.146 RESID 49 (K): N 119.896 119.896 119.877 0.019 RESID 49 (K): HA 4.043 4.043 4.077 -0.034 RESID 49 (K): C 179.999 179.999 179.241 0.758 RESID 49 (K): CA 59.057 59.057 59.632 -0.575 RESID 49 (K): CB 31.961 31.961 32.475 -0.514 RESID 49 (K): H 7.456 7.456 7.673 -0.217 RESID 50 (I): N 119.964 119.964 114.412 5.552 RESID 50 (I): HA 3.736 3.736 4.117 -0.381 RESID 50 (I): C 177.960 177.960 177.684 0.276 RESID 50 (I): CA 64.349 64.349 64.011 0.338 RESID 50 (I): CB 38.132 38.132 37.821 0.311 RESID 50 (I): H 8.154 8.154 8.583 -0.429 RESID 51 (G): N 106.709 106.709 107.137 -0.428 RESID 51 (G): C 174.461 174.461 175.146 -0.685 RESID 51 (G): CA 45.909 45.909 45.677 0.232 RESID 51 (G): H 7.932 7.932 7.669 0.263 RESID 52 (E): N 118.736 118.736 119.597 -0.861 RESID 52 (E): HA 4.320 4.320 4.204 0.116 RESID 52 (E): C 176.789 176.789 177.204 -0.415 RESID 52 (E): CA 56.274 56.274 57.470 -1.196 RESID 52 (E): CB 30.112 30.112 30.229 -0.117 RESID 52 (E): H 7.597 7.597 7.815 -0.218 RESID 53 (V): N 122.982 122.982 116.503 6.479 RESID 53 (V): HA 4.261 4.261 4.019 0.242 RESID 53 (V): CA 60.385 60.385 60.353 0.032 RESID 53 (V): CB 32.822 32.822 31.604 1.218 RESID 53 (V): H 7.511 7.511 7.347 0.164 RESID 54 (P): HA 4.645 4.645 4.704 -0.059 RESID 54 (P): CA 61.578 61.578 61.477 0.101 RESID 54 (P): CB 31.535 31.535 31.014 0.521 RESID 55 (P): HA 4.191 4.191 4.335 -0.144 RESID 55 (P): C 178.258 178.258 176.884 1.374 RESID 55 (P): CA 65.428 65.428 64.340 1.088 RESID 55 (P): CB 31.846 31.846 31.997 -0.151 RESID 56 (D): N 114.117 114.117 116.680 -2.563 RESID 56 (D): HA 4.491 4.491 4.518 -0.026 RESID 56 (D): C 176.696 176.696 177.489 -0.793 RESID 56 (D): CA 55.138 55.138 55.760 -0.621 RESID 56 (D): CB 39.726 39.726 41.064 -1.338 RESID 56 (D): H 8.489 8.489 8.451 0.038 RESID 57 (Q): N 117.641 117.641 116.683 0.958 RESID 57 (Q): HA 4.374 4.374 4.334 0.040 RESID 57 (Q): C 175.765 175.765 176.420 -0.655 RESID 57 (Q): CA 55.290 55.290 55.817 -0.527 RESID 57 (Q): CB 29.646 29.646 30.283 -0.637 RESID 57 (Q): H 8.206 8.206 7.514 0.692 RESID 58 (L): N 122.141 122.141 123.864 -1.723 RESID 58 (L): HA 4.450 4.450 4.152 0.298 RESID 58 (L): C 176.849 176.849 175.852 0.997 RESID 58 (L): CA 54.995 54.995 55.680 -0.685 RESID 58 (L): CB 43.231 43.231 41.414 1.817 RESID 58 (L): H 7.152 7.152 7.455 -0.303 RESID 59 (D): N 125.643 125.643 123.714 1.929 RESID 59 (D): HA 4.719 4.719 4.792 -0.073 RESID 59 (D): C 177.249 177.249 176.424 0.825 RESID 59 (D): CA 53.403 53.403 52.082 1.321 RESID 59 (D): CB 42.232 42.232 42.190 0.042 RESID 59 (D): H 9.312 9.312 7.793 1.519 RESID 60 (S): N 116.550 116.550 114.574 1.976 RESID 60 (S): HA 4.124 4.124 4.133 -0.009 RESID 60 (S): C 176.840 176.840 176.084 0.756 RESID 60 (S): CA 61.722 61.722 61.257 0.465 RESID 60 (S): CB 62.815 62.815 63.109 -0.294 RESID 60 (S): H 8.647 8.647 8.587 0.060 RESID 61 (Q): N 121.394 121.394 119.569 1.825 RESID 61 (Q): HA 4.131 4.131 4.069 0.062 RESID 61 (Q): C 178.629 178.629 177.846 0.783 RESID 61 (Q): CA 58.753 58.753 59.115 -0.363 RESID 61 (Q): CB 28.253 28.253 28.294 -0.041 RESID 61 (Q): H 8.453 8.453 8.582 -0.129 RESID 62 (D): N 122.187 122.187 118.968 3.219 RESID 62 (D): HA 4.619 4.619 4.630 -0.011 RESID 62 (D): C 178.318 178.318 178.425 -0.107 RESID 62 (D): CA 57.462 57.462 57.620 -0.158 RESID 62 (D): CB 41.036 41.036 40.882 0.154 RESID 62 (D): H 8.311 8.311 8.074 0.237 RESID 63 (K): N 120.325 120.325 120.034 0.291 RESID 63 (K): HA 4.009 4.009 4.101 -0.092 RESID 63 (K): C 178.765 178.765 179.434 -0.669 RESID 63 (K): CA 59.753 59.753 59.189 0.564 RESID 63 (K): CB 32.453 32.453 32.433 0.020 RESID 63 (K): H 7.923 7.923 7.598 0.325 RESID 64 (L): N 119.491 119.491 119.878 -0.387 RESID 64 (L): HA 4.226 4.226 4.222 0.004 RESID 64 (L): C 179.526 179.526 178.995 0.531 RESID 64 (L): CA 57.798 57.798 57.782 0.016 RESID 64 (L): CB 41.775 41.775 41.129 0.646 RESID 64 (L): H 7.820 7.820 7.678 0.142 RESID 65 (W): N 120.674 120.674 121.902 -1.228 RESID 65 (W): HA 4.308 4.308 4.391 -0.083 RESID 65 (W): C 177.379 177.379 178.040 -0.661 RESID 65 (W): CA 61.802 61.802 60.206 1.596 RESID 65 (W): CB 28.411 28.411 28.897 -0.486 RESID 65 (W): H 8.196 8.196 8.682 -0.486 RESID 66 (A): N 120.606 120.606 120.362 0.244 RESID 66 (A): HA 3.709 3.709 3.510 0.199 RESID 66 (A): C 180.376 180.376 179.248 1.128 RESID 66 (A): CA 55.564 55.564 54.843 0.722 RESID 66 (A): CB 17.654 17.654 17.928 -0.274 RESID 66 (A): H 8.305 8.305 8.249 0.056 RESID 67 (D): N 119.175 119.175 118.555 0.620 RESID 67 (D): HA 4.450 4.450 4.321 0.129 RESID 67 (D): C 178.757 178.757 178.121 0.636 RESID 67 (D): CA 57.492 57.492 56.899 0.593 RESID 67 (D): CB 40.154 40.154 40.758 -0.604 RESID 67 (D): H 7.945 7.945 7.929 0.016 RESID 68 (E): N 122.322 122.322 118.824 3.498 RESID 68 (E): HA 4.015 4.015 4.259 -0.244 RESID 68 (E): C 180.055 180.055 178.917 1.138 RESID 68 (E): CA 60.110 60.110 59.337 0.773 RESID 68 (E): CB 29.647 29.647 29.748 -0.101 RESID 68 (E): H 8.168 8.168 7.714 0.454 RESID 69 (V): N 122.135 122.135 117.132 5.003 RESID 69 (V): HA 3.252 3.252 3.746 -0.494 RESID 69 (V): C 177.736 177.736 177.493 0.243 RESID 69 (V): CA 66.539 66.539 65.072 1.467 RESID 69 (V): CB 31.242 31.242 31.169 0.073 RESID 69 (V): H 8.424 8.424 7.102 1.322 RESID 70 (R): N 121.373 121.373 119.204 2.169 RESID 70 (R): HA 3.692 3.692 4.057 -0.365 RESID 70 (R): C 179.117 179.117 178.927 0.190 RESID 70 (R): CA 60.165 60.165 59.277 0.888 RESID 70 (R): CB 29.654 29.654 30.020 -0.366 RESID 70 (R): H 7.916 7.916 7.366 0.550 RESID 71 (E): N 119.075 119.075 120.478 -1.403 RESID 71 (E): HA 4.063 4.063 4.064 -0.001 RESID 71 (E): C 179.119 179.119 179.083 0.036 RESID 71 (E): CA 59.687 59.687 58.996 0.691 RESID 71 (E): CB 29.270 29.270 28.731 0.539 RESID 71 (E): H 8.031 8.031 8.407 -0.376 RESID 72 (L): N 120.503 120.503 120.874 -0.371 RESID 72 (L): HA 4.057 4.057 4.051 0.006 RESID 72 (L): C 178.734 178.734 179.258 -0.524 RESID 72 (L): CA 57.422 57.422 57.257 0.165 RESID 72 (L): CB 41.408 41.408 41.565 -0.157 RESID 72 (L): H 8.175 8.175 7.707 0.468 RESID 73 (S): N 115.243 115.243 115.403 -0.160 RESID 73 (S): HA 3.824 3.824 4.108 -0.284 RESID 73 (S): C 175.697 175.697 176.282 -0.585 RESID 73 (S): CA 62.384 62.384 61.415 0.969 RESID 73 (S): CB 62.093 62.093 62.961 -0.868 RESID 73 (S): H 8.411 8.411 8.103 0.308 RESID 74 (Y): N 121.342 121.342 121.639 -0.297 RESID 74 (Y): HA 4.491 4.491 4.259 0.232 RESID 74 (Y): C 178.747 178.747 177.175 1.572 RESID 74 (Y): CA 60.435 60.435 61.001 -0.566 RESID 74 (Y): CB 37.507 37.507 38.508 -1.001 RESID 74 (Y): H 7.314 7.314 7.943 -0.629 RESID 75 (V): N 120.779 120.779 117.372 3.407 RESID 75 (V): HA 3.861 3.861 3.576 0.285 RESID 75 (V): C 179.788 179.788 177.987 1.801 RESID 75 (V): CA 66.048 66.048 65.401 0.647 RESID 75 (V): CB 31.714 31.714 31.951 -0.237 RESID 75 (V): H 7.740 7.740 7.742 -0.002 RESID 76 (I): N 120.598 120.598 120.757 -0.159 RESID 76 (I): HA 3.700 3.700 3.604 0.096 RESID 76 (I): C 177.066 177.066 177.869 -0.803 RESID 76 (I): CA 65.919 65.919 65.155 0.764 RESID 76 (I): CB 37.385 37.385 37.205 0.180 RESID 76 (I): H 8.584 8.584 7.570 1.014 RESID 77 (E): N 120.468 120.468 120.665 -0.197 RESID 77 (E): HA 3.649 3.649 3.788 -0.139 RESID 77 (E): C 177.502 177.502 178.033 -0.531 RESID 77 (E): CA 60.862 60.862 59.719 1.143 RESID 77 (E): CB 29.352 29.352 28.987 0.365 RESID 77 (E): H 8.445 8.445 7.815 0.630 RESID 78 (D): N 117.382 117.382 119.906 -2.524 RESID 78 (D): HA 4.391 4.391 4.300 0.091 RESID 78 (D): C 177.382 177.382 177.868 -0.486 RESID 78 (D): CA 57.495 57.495 56.879 0.616 RESID 78 (D): CB 41.935 41.935 40.642 1.294 RESID 78 (D): H 7.885 7.885 7.882 0.003 RESID 79 (A): N 120.171 120.171 121.927 -1.756 RESID 79 (A): HA 4.050 4.050 3.977 0.073 RESID 79 (A): C 181.193 181.193 179.173 2.020 RESID 79 (A): CA 55.055 55.055 55.122 -0.067 RESID 79 (A): CB 18.420 18.420 18.457 -0.037 RESID 79 (A): H 7.754 7.754 7.989 -0.235 RESID 80 (V): N 119.541 119.541 117.539 2.002 RESID 80 (V): HA 3.677 3.677 3.967 -0.290 RESID 80 (V): C 177.096 177.096 177.035 0.061 RESID 80 (V): CA 67.084 67.084 63.999 3.085 RESID 80 (V): CB 31.443 31.443 32.308 -0.865 RESID 80 (V): H 8.635 8.635 7.560 1.075 RESID 81 (D): N 121.140 121.140 120.658 0.482 RESID 81 (D): HA 4.469 4.469 4.284 0.185 RESID 81 (D): C 179.569 179.569 177.947 1.622 RESID 81 (D): CA 57.929 57.929 57.218 0.711 RESID 81 (D): CB 39.935 39.935 40.816 -0.881 RESID 81 (D): H 8.575 8.575 8.104 0.471 RESID 82 (K): N 118.159 118.159 117.347 0.812 RESID 82 (K): HA 4.021 4.021 4.104 -0.083 RESID 82 (K): C 178.890 178.890 179.075 -0.185 RESID 82 (K): CA 59.067 59.067 58.292 0.775 RESID 82 (K): CB 32.587 32.587 32.092 0.496 RESID 82 (K): H 8.079 8.079 7.605 0.474 RESID 83 (F): N 120.900 120.900 121.719 -0.819 RESID 83 (F): HA 4.276 4.276 4.340 -0.064 RESID 83 (F): C 177.269 177.269 176.847 0.422 RESID 83 (F): CA 60.943 60.943 59.407 1.536 RESID 83 (F): CB 39.747 39.747 39.098 0.649 RESID 83 (F): H 8.015 8.015 7.769 0.246 RESID 84 (L): N 118.209 118.209 118.649 -0.440 RESID 84 (L): HA 3.942 3.942 3.862 0.080 RESID 84 (L): C 178.774 178.774 178.058 0.716 RESID 84 (L): CA 57.170 57.170 56.515 0.655 RESID 84 (L): CB 42.193 42.193 40.959 1.234 RESID 84 (L): H 8.338 8.338 7.912 0.426 RESID 85 (V): N 116.078 116.078 120.694 -4.616 RESID 85 (V): HA 3.991 3.991 3.694 0.297 RESID 85 (V): C 177.252 177.252 177.168 0.084 RESID 85 (V): CA 64.180 64.180 65.695 -1.515 RESID 85 (V): CB 31.890 31.890 31.431 0.459 RESID 85 (V): H 7.447 7.447 7.308 0.139 RESID 86 (R): N 120.842 120.842 117.688 3.154 RESID 86 (R): HA 4.227 4.227 4.075 0.152 RESID 86 (R): C 177.520 177.520 179.130 -1.610 RESID 86 (R): CA 57.059 57.059 58.946 -1.887 RESID 86 (R): CB 30.263 30.263 29.944 0.319 RESID 86 (R): H 7.598 7.598 7.394 0.204 RESID 87 (V): N 119.293 119.293 116.148 3.145 RESID 87 (V): HA 3.825 3.825 3.850 -0.025 RESID 87 (V): C 176.121 176.121 177.281 -1.160 RESID 87 (V): CA 63.438 63.438 64.683 -1.245 RESID 87 (V): CB 31.772 31.772 31.185 0.587 RESID 87 (V): H 7.994 7.994 7.843 0.151 RESID 88 (H): N 120.016 120.016 117.840 2.176 RESID 88 (H): HA 4.637 4.637 4.362 0.275 RESID 88 (H): C 175.639 175.639 176.187 -0.548 RESID 88 (H): CA 56.351 56.351 56.352 -0.001 RESID 88 (H): CB 29.681 29.681 30.076 -0.395 RESID 88 (H): H 7.969 7.969 8.321 -0.352 RESID 89 (G): N 109.587 109.587 108.617 0.970 RESID 89 (G): C 173.730 173.730 174.325 -0.595 RESID 89 (G): CA 45.169 45.169 45.709 -0.540 RESID 89 (G): H 8.083 8.083 7.679 0.404 RESID 90 (V): N 118.224 118.224 120.870 -2.646 RESID 90 (V): HA 4.138 4.138 4.112 0.026 RESID 90 (V): C 176.018 176.018 175.501 0.517 RESID 90 (V): CA 62.425 62.425 61.257 1.169 RESID 90 (V): CB 32.616 32.616 32.861 -0.245 RESID 90 (V): H 7.944 7.944 7.280 0.664 RESID 91 (E): N 124.313 124.313 126.933 -2.620 RESID 91 (E): HA 4.606 4.606 4.248 0.358 RESID 91 (E): CA 54.176 54.176 54.581 -0.405 RESID 91 (E): CB 29.760 29.760 28.852 0.908 RESID 91 (E): H 8.423 8.423 8.391 0.032 RESID 92 (P): HA 4.337 4.337 4.382 -0.045 RESID 92 (P): C 176.504 176.504 175.624 0.880 RESID 92 (P): CA 63.372 63.372 63.428 -0.056 RESID 92 (P): CB 32.167 32.167 32.095 0.072 RESID 93 (D): N 120.275 120.275 122.260 -1.985 RESID 93 (D): HA 4.572 4.572 4.822 -0.250 RESID 93 (D): CA 53.970 53.970 53.043 0.927 RESID 93 (D): CB 41.515 41.515 44.668 -3.153 RESID 93 (D): H 8.286 8.286 7.992 0.294 RESID 94 (D): N 121.181 121.181 120.077 1.104 RESID 94 (D): HA 4.565 4.565 4.709 -0.144 RESID 94 (D): C 176.474 176.474 177.205 -0.731 RESID 94 (D): CA 54.373 54.373 55.385 -1.012 RESID 94 (D): CB 41.225 41.225 42.236 -1.011 RESID 94 (D): H 8.259 8.259 8.685 -0.426 RESID 95 (N): N 118.728 118.728 118.545 0.183 RESID 95 (N): HA 4.694 4.694 4.527 0.167 RESID 95 (N): C 176.272 176.272 177.240 -0.968 RESID 95 (N): CA 53.986 53.986 55.597 -1.611 RESID 95 (N): CB 38.729 38.729 38.570 0.159 RESID 95 (N): H 8.474 8.474 8.225 0.249 RESID 96 (T): N 113.868 113.868 109.295 4.573 RESID 96 (T): HA 4.220 4.220 4.083 0.137 RESID 96 (T): C 175.107 175.107 175.357 -0.250 RESID 96 (T): CA 63.200 63.200 64.309 -1.109 RESID 96 (T): CB 69.475 69.475 68.371 1.105 RESID 96 (T): H 8.263 8.263 7.997 0.266 RESID 97 (N): N 119.954 119.954 119.774 0.180 RESID 97 (N): HA 4.616 4.616 4.737 -0.121 RESID 97 (N): C 176.275 176.275 176.561 -0.286 RESID 97 (N): CA 53.956 53.956 55.435 -1.479 RESID 97 (N): CB 38.692 38.692 38.918 -0.226 RESID 97 (N): H 8.431 8.431 7.838 0.593 RESID 98 (G): N 108.847 108.847 106.813 2.034 RESID 98 (G): C 175.533 175.533 175.276 0.257 RESID 98 (G): CA 46.011 46.011 46.393 -0.382 RESID 98 (G): H 8.338 8.338 7.667 0.671 RESID 99 (F): N 118.492 118.492 119.205 -0.713 RESID 99 (F): HA 4.248 4.248 4.106 0.142 RESID 99 (F): CA 60.959 60.959 60.689 0.270 RESID 99 (F): CB 38.159 38.159 39.192 -1.033 RESID 99 (F): H 8.370 8.370 8.685 -0.315 RESID 100 (K): N 120.987 120.987 119.233 1.754 RESID 100 (K): H 8.256 8.256 8.415 -0.159 RESID 101 (G): N 108.186 108.186 106.378 1.808 RESID 101 (G): C 177.075 177.075 176.027 1.048 RESID 101 (G): CA 46.902 46.902 46.101 0.801 RESID 101 (G): H 8.300 8.300 7.619 0.681 RESID 102 (L): N 121.439 121.439 123.639 -2.200 RESID 102 (L): HA 4.097 4.097 3.964 0.133 RESID 102 (L): C 179.836 179.836 178.116 1.720 RESID 102 (L): CA 57.358 57.358 57.453 -0.095 RESID 102 (L): CB 41.770 41.770 41.846 -0.076 RESID 102 (L): H 7.777 7.777 7.961 -0.184 RESID 103 (M): N 122.290 122.290 117.406 4.884 RESID 103 (M): HA 4.220 4.220 3.737 0.483 RESID 103 (M): C 177.739 177.739 177.699 0.040 RESID 103 (M): CA 58.739 58.739 58.261 0.478 RESID 103 (M): CB 31.895 31.895 31.854 0.041 RESID 103 (M): H 8.409 8.409 8.027 0.382 RESID 104 (K): N 119.750 119.750 117.378 2.372 RESID 104 (K): HA 4.067 4.067 4.019 0.048 RESID 104 (K): C 179.301 179.301 179.658 -0.357 RESID 104 (K): CA 59.764 59.764 58.820 0.944 RESID 104 (K): CB 32.047 32.047 31.578 0.469 RESID 104 (K): H 7.916 7.916 7.377 0.539 RESID 105 (R): N 117.967 117.967 119.671 -1.704 RESID 105 (R): HA 4.026 4.026 4.163 -0.137 RESID 105 (R): C 178.777 178.777 178.902 -0.125 RESID 105 (R): CA 59.364 59.364 59.499 -0.135 RESID 105 (R): CB 30.997 30.997 30.292 0.705 RESID 105 (R): H 7.719 7.719 7.921 -0.202 RESID 106 (T): N 117.211 117.211 113.079 4.132 RESID 106 (T): HA 4.301 4.301 4.192 0.109 RESID 106 (T): C 176.254 176.254 176.030 0.224 RESID 106 (T): CA 67.860 67.860 66.211 1.649 RESID 106 (T): CB 67.860 67.860 68.602 -0.742 RESID 106 (T): H 8.152 8.152 7.993 0.159 RESID 107 (T): N 117.939 117.939 116.817 1.122 RESID 107 (T): HA 3.971 3.971 3.925 0.046 RESID 107 (T): C 176.780 176.780 176.497 0.283 RESID 107 (T): CA 66.822 66.822 66.361 0.461 RESID 107 (T): CB 68.818 68.818 68.608 0.210 RESID 107 (T): H 8.651 8.651 7.965 0.686 RESID 108 (K): N 120.867 120.867 119.890 0.977 RESID 108 (K): HA 4.022 4.022 4.095 -0.073 RESID 108 (K): C 179.045 179.045 178.634 0.411 RESID 108 (K): CA 59.834 59.834 59.272 0.562 RESID 108 (K): CB 32.473 32.473 32.347 0.126 RESID 108 (K): H 7.694 7.694 7.591 0.103 RESID 109 (L): N 119.472 119.472 119.193 0.279 RESID 109 (L): HA 4.321 4.321 4.232 0.089 RESID 109 (L): C 179.974 179.974 179.423 0.551 RESID 109 (L): CA 57.593 57.593 57.228 0.365 RESID 109 (L): CB 41.860 41.860 42.419 -0.559 RESID 109 (L): H 7.559 7.559 7.629 -0.070 RESID 110 (L): N 121.832 121.832 119.882 1.950 RESID 110 (L): HA 4.191 4.191 4.040 0.151 RESID 110 (L): C 178.101 178.101 178.335 -0.234 RESID 110 (L): CA 57.892 57.892 57.512 0.380 RESID 110 (L): CB 41.884 41.884 41.402 0.482 RESID 110 (L): H 8.567 8.567 8.480 0.087 RESID 111 (K): N 117.972 117.972 118.413 -0.441 RESID 111 (K): HA 3.979 3.979 4.011 -0.032 RESID 111 (K): C 177.677 177.677 177.930 -0.253 RESID 111 (K): CA 58.785 58.785 59.434 -0.649 RESID 111 (K): CB 32.209 32.209 32.122 0.087 RESID 111 (K): H 7.965 7.965 7.878 0.087 RESID 112 (K): N 115.433 115.433 116.967 -1.534 RESID 112 (K): HA 4.110 4.110 4.100 0.010 RESID 112 (K): C 178.270 178.270 177.937 0.333 RESID 112 (K): CA 58.951 58.951 59.015 -0.064 RESID 112 (K): CB 32.791 32.791 32.583 0.208 RESID 112 (K): H 7.334 7.334 7.440 -0.106 RESID 113 (V): N 114.861 114.861 119.840 -4.979 RESID 113 (V): HA 3.831 3.831 3.949 -0.118 RESID 113 (V): C 176.999 176.999 177.713 -0.714 RESID 113 (V): CA 63.505 63.505 64.846 -1.341 RESID 113 (V): CB 32.287 32.287 31.632 0.655 RESID 113 (V): H 7.298 7.298 7.252 0.046 RESID 114 (V): N 121.457 121.457 119.767 1.690 RESID 114 (V): HA 3.722 3.722 3.805 -0.083 RESID 114 (V): C 177.737 177.737 177.082 0.655 RESID 114 (V): CA 65.224 65.224 64.938 0.286 RESID 114 (V): CB 31.753 31.753 31.144 0.609 RESID 114 (V): H 7.855 7.855 8.480 -0.625 RESID 115 (D): N 120.804 120.804 120.317 0.487 RESID 115 (D): HA 4.455 4.455 4.456 -0.001 RESID 115 (D): C 177.380 177.380 177.555 -0.175 RESID 115 (D): CA 55.921 55.921 56.824 -0.903 RESID 115 (D): CB 40.372 40.372 40.975 -0.603 RESID 115 (D): H 8.311 8.311 8.428 -0.117 RESID 116 (K): N 119.582 119.582 118.132 1.450 RESID 116 (K): HA 4.095 4.095 4.341 -0.246 RESID 116 (K): C 177.077 177.077 178.738 -1.661 RESID 116 (K): CA 57.711 57.711 57.480 0.231 RESID 116 (K): CB 33.488 33.488 32.858 0.630 RESID 116 (K): H 7.639 7.639 8.021 -0.382 RESID 117 (H): N 115.246 115.246 117.295 -2.049 RESID 117 (H): HA 4.625 4.625 4.415 0.210 RESID 117 (H): C 175.497 175.497 176.611 -1.114 RESID 117 (H): CA 56.175 56.175 57.433 -1.258 RESID 117 (H): CB 30.475 30.475 30.495 -0.020 RESID 117 (H): H 8.108 8.108 8.003 0.105 RESID 118 (G): N 109.944 109.944 107.859 2.085 RESID 118 (G): C 174.093 174.093 174.796 -0.703 RESID 118 (G): CA 46.064 46.064 45.594 0.470 RESID 118 (G): H 8.153 8.153 7.939 0.214 RESID 119 (I): N 118.468 118.468 122.741 -4.273 RESID 119 (I): HA 4.122 4.122 3.863 0.259 RESID 119 (I): C 174.777 174.777 175.432 -0.655 RESID 119 (I): CA 61.101 61.101 61.056 0.046 RESID 119 (I): CB 38.631 38.631 35.477 3.155 RESID 119 (I): H 7.828 7.828 7.457 0.371 N HA C CA CB H RESID 5 (A): 1.928 -0.332 -0.766 1.109 0.680 0.097 RESID 6 (G): -1.333 ----- -0.677 -0.899 ----- -0.145 RESID 7 (A): 0.221 0.116 0.398 -0.945 0.202 0.130 RESID 8 (I): -0.735 -0.009 -1.229 -1.021 -1.552 0.121 RESID 9 (A): -1.259 -0.140 1.309 0.404 -0.044 -0.196 RESID 10 (K): -4.528 0.007 0.224 0.302 0.388 -0.347 RESID 11 (L): 1.228 -0.108 -0.083 0.484 1.334 0.510 RESID 12 (I): -2.781 -0.220 ----- 1.564 1.662 -0.187 RESID 13 (P): ----- 0.086 0.216 0.106 -0.219 ----- RESID 14 (K): -0.779 0.045 -0.077 0.393 1.065 -0.739 RESID 15 (L): 1.534 -0.412 -0.560 1.294 -0.133 0.590 RESID 16 (G): -4.807 ----- 0.446 0.384 ----- 0.358 RESID 17 (E): -0.692 0.019 1.009 -0.267 -0.622 0.063 RESID 18 (L): -0.067 -0.350 -0.051 1.591 -0.192 -0.372 RESID 19 (L): -4.606 -0.289 -0.187 0.664 0.389 -0.597 RESID 20 (V): -2.867 0.356 -0.147 -1.636 1.093 -0.137 RESID 21 (G): -0.872 ----- -0.108 -0.210 ----- -0.632 RESID 22 (E): 0.494 -0.145 0.899 0.716 -0.463 -0.202 RESID 23 (Y): -0.289 0.128 0.152 0.308 -1.263 -0.031 RESID 24 (K): -1.035 -0.458 0.462 0.012 -0.259 0.044 RESID 25 (L): 4.083 -0.280 1.416 0.356 1.237 0.656 RESID 26 (H): 3.973 -0.060 0.135 0.665 0.399 0.401 RESID 27 (K): -1.580 -0.154 0.415 1.650 0.177 0.446 RESID 28 (G): 3.939 ----- 0.299 -0.449 ----- 1.698 RESID 29 (V): 1.798 0.218 0.023 0.660 0.466 0.049 RESID 30 (K): 0.714 -0.343 -0.875 1.382 0.410 0.130 RESID 31 (K): -0.288 0.208 -1.162 -0.545 -0.119 0.075 RESID 32 (N): 0.220 0.469 0.863 0.411 0.306 0.153 RESID 33 (I): 0.858 -0.511 -0.430 2.783 0.089 1.068 RESID 34 (E): 0.781 -0.081 0.980 0.501 0.970 -0.245 RESID 35 (D): 0.021 -0.063 0.152 0.671 -1.333 0.972 RESID 36 (L): 1.819 -0.369 -0.841 0.772 -0.370 0.263 RESID 37 (L): -0.033 -0.141 -0.326 0.663 0.600 0.751 RESID 38 (K): -1.315 0.038 0.603 0.188 -0.000 -0.470 RESID 39 (E): -0.175 0.208 0.660 -0.258 -0.151 0.143 RESID 40 (L): -1.292 -0.058 0.741 0.007 0.757 0.609 RESID 41 (K): 2.166 -0.075 1.398 0.952 -0.020 0.072 RESID 42 (T): 7.177 -0.138 -0.033 1.325 -0.553 0.267 RESID 43 (M): 1.404 0.077 -0.661 -0.127 1.368 0.814 RESID 44 (N): 0.010 0.098 -1.063 0.353 0.515 0.587 RESID 45 (A): -2.259 -0.120 1.311 0.906 -0.663 0.204 RESID 46 (A): -2.258 0.011 0.144 -0.078 -0.322 -0.049 RESID 47 (L): 3.401 0.227 2.137 -0.024 0.559 0.799 RESID 48 (I): 2.383 0.077 0.285 0.106 0.321 1.146 RESID 49 (K): 0.019 -0.034 0.758 -0.575 -0.514 -0.217 RESID 50 (I): 5.552 -0.381 0.276 0.338 0.311 -0.429 RESID 51 (G): -0.428 ----- -0.685 0.232 ----- 0.263 RESID 52 (E): -0.861 0.116 -0.415 -1.196 -0.117 -0.218 RESID 53 (V): 6.479 0.242 ----- 0.032 1.218 0.164 RESID 54 (P): ----- -0.059 ----- 0.101 0.521 ----- RESID 55 (P): ----- -0.144 1.374 1.088 -0.151 ----- RESID 56 (D): -2.563 -0.026 -0.793 -0.621 -1.338 0.038 RESID 57 (Q): 0.958 0.040 -0.655 -0.527 -0.637 0.692 RESID 58 (L): -1.723 0.298 0.997 -0.685 1.817 -0.303 RESID 59 (D): 1.929 -0.073 0.825 1.321 0.042 1.519 RESID 60 (S): 1.976 -0.009 0.756 0.465 -0.294 0.060 RESID 61 (Q): 1.825 0.062 0.783 -0.363 -0.041 -0.129 RESID 62 (D): 3.219 -0.011 -0.107 -0.158 0.154 0.237 RESID 63 (K): 0.291 -0.092 -0.669 0.564 0.020 0.325 RESID 64 (L): -0.387 0.004 0.531 0.016 0.646 0.142 RESID 65 (W): -1.228 -0.083 -0.661 1.596 -0.486 -0.486 RESID 66 (A): 0.244 0.199 1.128 0.722 -0.274 0.056 RESID 67 (D): 0.620 0.129 0.636 0.593 -0.604 0.016 RESID 68 (E): 3.498 -0.244 1.138 0.773 -0.101 0.454 RESID 69 (V): 5.003 -0.494 0.243 1.467 0.073 1.322 RESID 70 (R): 2.169 -0.365 0.190 0.888 -0.366 0.550 RESID 71 (E): -1.403 -0.001 0.036 0.691 0.539 -0.376 RESID 72 (L): -0.371 0.006 -0.524 0.165 -0.157 0.468 RESID 73 (S): -0.160 -0.284 -0.585 0.969 -0.868 0.308 RESID 74 (Y): -0.297 0.232 1.572 -0.566 -1.001 -0.629 RESID 75 (V): 3.407 0.285 1.801 0.647 -0.237 -0.002 RESID 76 (I): -0.159 0.096 -0.803 0.764 0.180 1.014 RESID 77 (E): -0.197 -0.139 -0.531 1.143 0.365 0.630 RESID 78 (D): -2.524 0.091 -0.486 0.616 1.294 0.003 RESID 79 (A): -1.756 0.073 2.020 -0.067 -0.037 -0.235 RESID 80 (V): 2.002 -0.290 0.061 3.085 -0.865 1.075 RESID 81 (D): 0.482 0.185 1.622 0.711 -0.881 0.471 RESID 82 (K): 0.812 -0.083 -0.185 0.775 0.496 0.474 RESID 83 (F): -0.819 -0.064 0.422 1.536 0.649 0.246 RESID 84 (L): -0.440 0.080 0.716 0.655 1.234 0.426 RESID 85 (V): -4.616 0.297 0.084 -1.515 0.459 0.139 RESID 86 (R): 3.154 0.152 -1.610 -1.887 0.319 0.204 RESID 87 (V): 3.145 -0.025 -1.160 -1.245 0.587 0.151 RESID 88 (H): 2.176 0.275 -0.548 -0.001 -0.395 -0.352 RESID 89 (G): 0.970 ----- -0.595 -0.540 ----- 0.404 RESID 90 (V): -2.646 0.026 0.517 1.169 -0.245 0.664 RESID 91 (E): -2.620 0.358 ----- -0.405 0.908 0.032 RESID 92 (P): ----- -0.045 0.880 -0.056 0.072 ----- RESID 93 (D): -1.985 -0.250 ----- 0.927 -3.153 0.294 RESID 94 (D): 1.104 -0.144 -0.731 -1.012 -1.011 -0.426 RESID 95 (N): 0.183 0.167 -0.968 -1.611 0.159 0.249 RESID 96 (T): 4.573 0.137 -0.250 -1.109 1.105 0.266 RESID 97 (N): 0.180 -0.121 -0.286 -1.479 -0.226 0.593 RESID 98 (G): 2.034 ----- 0.257 -0.382 ----- 0.671 RESID 99 (F): -0.713 0.142 ----- 0.270 -1.033 -0.315 RESID 100 (K): 1.754 ----- ----- ----- ----- -0.159 RESID 101 (G): 1.808 ----- 1.048 0.801 ----- 0.681 RESID 102 (L): -2.200 0.133 1.720 -0.095 -0.076 -0.184 RESID 103 (M): 4.884 0.483 0.040 0.478 0.041 0.382 RESID 104 (K): 2.372 0.048 -0.357 0.944 0.469 0.539 RESID 105 (R): -1.704 -0.137 -0.125 -0.135 0.705 -0.202 RESID 106 (T): 4.132 0.109 0.224 1.649 -0.742 0.159 RESID 107 (T): 1.122 0.046 0.283 0.461 0.210 0.686 RESID 108 (K): 0.977 -0.073 0.411 0.562 0.126 0.103 RESID 109 (L): 0.279 0.089 0.551 0.365 -0.559 -0.070 RESID 110 (L): 1.950 0.151 -0.234 0.380 0.482 0.087 RESID 111 (K): -0.441 -0.032 -0.253 -0.649 0.087 0.087 RESID 112 (K): -1.534 0.010 0.333 -0.064 0.208 -0.106 RESID 113 (V): -4.979 -0.118 -0.714 -1.341 0.655 0.046 RESID 114 (V): 1.690 -0.083 0.655 0.286 0.609 -0.625 RESID 115 (D): 0.487 -0.001 -0.175 -0.903 -0.603 -0.117 RESID 116 (K): 1.450 -0.246 -1.661 0.231 0.630 -0.382 RESID 117 (H): -2.049 0.210 -1.114 -1.258 -0.020 0.105 RESID 118 (G): 2.085 ----- -0.703 0.470 ----- 0.214 RESID 119 (I): -4.273 0.259 -0.655 0.046 3.155 0.371 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 111 Average Difference: -0.380 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 124 Average Difference: -0.020 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 109 Average Difference: -0.113 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 115 Average Difference: -0.244 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 106 Average Difference: -0.094 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 111 Average Difference: -0.189 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.589 0.160 RESID 4 (N): C 175.260 175.260 175.440 -0.180 RESID 4 (N): CA 53.831 53.831 54.131 -0.300 RESID 4 (N): CB 38.681 38.681 38.358 0.323 RESID 5 (A): N 123.648 123.648 121.940 1.708 RESID 5 (A): HA 4.290 4.290 4.632 -0.342 RESID 5 (A): C 178.256 178.256 178.120 0.136 RESID 5 (A): CA 53.081 53.081 51.446 1.635 RESID 5 (A): CB 19.025 19.025 19.657 -0.632 RESID 5 (A): H 8.520 8.520 7.870 0.650 RESID 6 (G): N 107.044 107.044 108.102 -1.058 RESID 6 (G): C 174.961 174.961 175.178 -0.217 RESID 6 (G): CA 45.830 45.830 46.990 -1.161 RESID 6 (G): H 8.350 8.350 7.669 0.681 RESID 7 (A): N 123.366 123.366 123.575 -0.209 RESID 7 (A): HA 4.216 4.216 4.070 0.146 RESID 7 (A): C 179.006 179.006 178.706 0.300 RESID 7 (A): CA 53.703 53.703 54.799 -1.096 RESID 7 (A): CB 18.844 18.844 18.200 0.644 RESID 7 (A): H 8.078 8.078 8.255 -0.177 RESID 8 (I): N 117.376 117.376 118.179 -0.803 RESID 8 (I): HA 3.780 3.780 3.837 -0.057 RESID 8 (I): C 177.032 177.032 178.113 -1.081 RESID 8 (I): CA 63.158 63.158 63.855 -0.697 RESID 8 (I): CB 36.289 36.289 37.790 -1.501 RESID 8 (I): H 7.943 7.943 7.619 0.324 RESID 9 (A): N 121.414 121.414 122.872 -1.458 RESID 9 (A): HA 3.933 3.933 4.020 -0.087 RESID 9 (A): C 180.515 180.515 179.261 1.254 RESID 9 (A): CA 55.098 55.098 54.719 0.379 RESID 9 (A): CB 18.161 18.161 18.131 0.030 RESID 9 (A): H 8.062 8.062 7.885 0.177 RESID 10 (K): N 114.594 114.594 118.931 -4.337 RESID 10 (K): HA 4.164 4.164 4.126 0.038 RESID 10 (K): C 178.099 178.099 177.934 0.165 RESID 10 (K): CA 57.840 57.840 57.606 0.234 RESID 10 (K): CB 32.469 32.469 32.118 0.351 RESID 10 (K): H 7.554 7.554 7.818 -0.264 RESID 11 (L): N 119.662 119.662 118.943 0.719 RESID 11 (L): HA 4.078 4.078 4.129 -0.051 RESID 11 (L): C 177.930 177.930 178.253 -0.323 RESID 11 (L): CA 56.556 56.556 56.411 0.145 RESID 11 (L): CB 43.088 43.088 41.800 1.288 RESID 11 (L): H 7.814 7.814 7.330 0.484 RESID 12 (I): N 117.945 117.945 120.399 -2.454 RESID 12 (I): HA 3.692 3.692 3.898 -0.206 RESID 12 (I): CA 67.629 67.629 65.900 1.729 RESID 12 (I): CB 36.410 36.410 34.782 1.628 RESID 12 (I): H 7.426 7.426 7.578 -0.152 RESID 13 (P): HA 4.403 4.403 4.282 0.121 RESID 13 (P): C 179.030 179.030 178.565 0.465 RESID 13 (P): CA 65.244 65.244 65.037 0.207 RESID 13 (P): CB 30.809 30.809 31.051 -0.242 RESID 14 (K): N 117.855 117.855 117.692 0.163 RESID 14 (K): HA 4.145 4.145 4.051 0.094 RESID 14 (K): C 178.565 178.565 177.990 0.575 RESID 14 (K): CA 59.433 59.433 59.194 0.239 RESID 14 (K): CB 32.925 32.925 32.112 0.813 RESID 14 (K): H 6.685 6.685 7.449 -0.764 RESID 15 (L): N 118.008 118.008 116.798 1.210 RESID 15 (L): HA 4.003 4.003 4.423 -0.420 RESID 15 (L): C 178.662 178.662 178.806 -0.144 RESID 15 (L): CA 57.712 57.712 56.209 1.503 RESID 15 (L): CB 41.999 41.999 42.410 -0.411 RESID 15 (L): H 8.148 8.148 7.430 0.718 RESID 16 (G): N 103.895 103.895 108.557 -4.662 RESID 16 (G): C 176.838 176.838 175.782 1.056 RESID 16 (G): CA 47.365 47.365 47.017 0.348 RESID 16 (G): H 8.104 8.104 7.712 0.392 RESID 17 (E): N 121.655 121.655 121.716 -0.061 RESID 17 (E): HA 4.133 4.133 4.086 0.047 RESID 17 (E): C 179.007 179.007 178.082 0.925 RESID 17 (E): CA 58.811 58.811 59.135 -0.324 RESID 17 (E): CB 29.133 29.133 29.445 -0.312 RESID 17 (E): H 7.817 7.817 7.700 0.117 RESID 18 (L): N 117.834 117.834 116.348 1.486 RESID 18 (L): HA 4.118 4.118 4.400 -0.282 RESID 18 (L): C 177.658 177.658 177.299 0.359 RESID 18 (L): CA 57.029 57.029 55.401 1.628 RESID 18 (L): CB 41.670 41.670 41.707 -0.037 RESID 18 (L): H 7.389 7.389 7.621 -0.232 RESID 19 (L): N 113.694 113.694 117.891 -4.197 RESID 19 (L): HA 4.162 4.162 4.477 -0.315 RESID 19 (L): C 178.123 178.123 178.250 -0.127 RESID 19 (L): CA 55.852 55.852 55.292 0.560 RESID 19 (L): CB 42.220 42.220 42.648 -0.428 RESID 19 (L): H 7.269 7.269 7.758 -0.489 RESID 20 (V): N 112.778 112.778 114.239 -1.461 RESID 20 (V): HA 4.443 4.443 4.065 0.378 RESID 20 (V): C 177.021 177.021 176.625 0.396 RESID 20 (V): CA 61.855 61.855 64.448 -2.593 RESID 20 (V): CB 32.778 32.778 32.044 0.734 RESID 20 (V): H 7.356 7.356 7.738 -0.382 RESID 21 (G): N 108.962 108.962 109.485 -0.523 RESID 21 (G): C 173.813 173.813 173.522 0.291 RESID 21 (G): CA 45.046 45.046 44.569 0.477 RESID 21 (G): H 7.925 7.925 8.398 -0.473 RESID 22 (E): N 120.607 120.607 121.859 -1.252 RESID 22 (E): HA 4.278 4.278 4.513 -0.235 RESID 22 (E): C 175.869 175.869 175.280 0.589 RESID 22 (E): CA 56.030 56.030 55.156 0.874 RESID 22 (E): CB 28.681 28.681 29.444 -0.763 RESID 22 (E): H 8.300 8.300 8.443 -0.143 RESID 23 (Y): N 120.738 120.738 120.005 0.733 RESID 23 (Y): HA 4.557 4.557 5.031 -0.474 RESID 23 (Y): C 175.264 175.264 174.587 0.677 RESID 23 (Y): CA 57.561 57.561 57.160 0.401 RESID 23 (Y): CB 39.246 39.246 38.841 0.405 RESID 23 (Y): H 7.756 7.756 7.303 0.453 RESID 24 (K): N 122.095 122.095 121.643 0.452 RESID 24 (K): HA 4.183 4.183 4.639 -0.456 RESID 24 (K): C 175.742 175.742 175.418 0.324 RESID 24 (K): CA 56.118 56.118 56.091 0.027 RESID 24 (K): CB 30.719 30.719 30.630 0.089 RESID 24 (K): H 8.692 8.692 8.705 -0.013 RESID 25 (L): N 121.123 121.123 119.643 1.480 RESID 25 (L): HA 4.492 4.492 4.743 -0.251 RESID 25 (L): C 177.487 177.487 176.665 0.822 RESID 25 (L): CA 54.334 54.334 54.070 0.264 RESID 25 (L): CB 43.758 43.758 44.392 -0.634 RESID 25 (L): H 8.088 8.088 7.696 0.392 RESID 26 (H): N 122.993 122.993 118.626 4.367 RESID 26 (H): HA 4.501 4.501 4.780 -0.279 RESID 26 (H): C 176.716 176.716 176.372 0.344 RESID 26 (H): CA 57.197 57.197 55.032 2.165 RESID 26 (H): CB 31.357 31.357 30.675 0.682 RESID 26 (H): H 8.882 8.882 8.548 0.334 RESID 27 (K): N 124.894 124.894 121.190 3.704 RESID 27 (K): HA 3.948 3.948 4.316 -0.368 RESID 27 (K): C 178.873 178.873 178.803 0.070 RESID 27 (K): CA 60.011 60.011 58.257 1.754 RESID 27 (K): CB 32.442 32.442 32.406 0.037 RESID 27 (K): H 8.699 8.699 8.500 0.199 RESID 28 (G): N 111.258 111.258 106.587 4.671 RESID 28 (G): C 176.131 176.131 175.886 0.245 RESID 28 (G): CA 46.490 46.490 47.007 -0.517 RESID 28 (G): H 9.814 9.814 8.655 1.159 RESID 29 (V): N 122.719 122.719 120.684 2.035 RESID 29 (V): HA 3.892 3.892 3.706 0.186 RESID 29 (V): C 177.628 177.628 177.581 0.047 RESID 29 (V): CA 65.520 65.520 65.443 0.077 RESID 29 (V): CB 31.742 31.742 31.217 0.525 RESID 29 (V): H 7.431 7.431 7.448 -0.017 RESID 30 (K): N 119.791 119.791 119.544 0.247 RESID 30 (K): HA 3.635 3.635 4.008 -0.373 RESID 30 (K): C 177.666 177.666 178.765 -1.099 RESID 30 (K): CA 61.024 61.024 59.872 1.152 RESID 30 (K): CB 32.405 32.405 31.934 0.471 RESID 30 (K): H 8.255 8.255 8.149 0.106 RESID 31 (K): N 117.918 117.918 118.549 -0.631 RESID 31 (K): HA 4.116 4.116 4.256 -0.140 RESID 31 (K): C 177.784 177.784 178.683 -0.899 RESID 31 (K): CA 58.703 58.703 59.588 -0.885 RESID 31 (K): CB 31.845 31.845 32.176 -0.331 RESID 31 (K): H 7.689 7.689 7.542 0.147 RESID 32 (N): N 116.347 116.347 117.558 -1.211 RESID 32 (N): HA 4.520 4.520 4.236 0.284 RESID 32 (N): C 177.764 177.764 177.080 0.684 RESID 32 (N): CA 56.315 56.315 55.758 0.557 RESID 32 (N): CB 38.632 38.632 38.694 -0.062 RESID 32 (N): H 7.556 7.556 7.492 0.064 RESID 33 (I): N 120.592 120.592 120.066 0.526 RESID 33 (I): HA 3.282 3.282 3.799 -0.517 RESID 33 (I): C 177.074 177.074 177.713 -0.639 RESID 33 (I): CA 65.888 65.888 63.612 2.276 RESID 33 (I): CB 37.178 37.178 36.955 0.223 RESID 33 (I): H 8.236 8.236 7.892 0.344 RESID 34 (E): N 120.595 120.595 119.693 0.902 RESID 34 (E): HA 3.788 3.788 3.884 -0.096 RESID 34 (E): C 179.739 179.739 178.806 0.933 RESID 34 (E): CA 60.239 60.239 59.705 0.534 RESID 34 (E): CB 29.845 29.845 28.857 0.988 RESID 34 (E): H 8.551 8.551 8.571 -0.020 RESID 35 (D): N 120.600 120.600 120.443 0.157 RESID 35 (D): HA 4.412 4.412 4.492 -0.080 RESID 35 (D): C 178.681 178.681 178.564 0.117 RESID 35 (D): CA 57.462 57.462 56.387 1.075 RESID 35 (D): CB 39.750 39.750 40.742 -0.992 RESID 35 (D): H 8.670 8.670 7.700 0.970 RESID 36 (L): N 123.004 123.004 120.344 2.660 RESID 36 (L): HA 4.095 4.095 4.458 -0.363 RESID 36 (L): C 178.035 178.035 179.334 -1.299 RESID 36 (L): CA 58.028 58.028 57.337 0.691 RESID 36 (L): CB 41.876 41.876 42.330 -0.454 RESID 36 (L): H 8.166 8.166 7.887 0.279 RESID 37 (L): N 120.178 120.178 120.242 -0.064 RESID 37 (L): HA 3.856 3.856 4.086 -0.230 RESID 37 (L): C 178.128 178.128 178.112 0.016 RESID 37 (L): CA 58.675 58.675 57.638 1.037 RESID 37 (L): CB 42.155 42.155 41.533 0.622 RESID 37 (L): H 8.736 8.736 8.170 0.566 RESID 38 (K): N 118.110 118.110 119.542 -1.432 RESID 38 (K): HA 3.933 3.933 3.890 0.043 RESID 38 (K): C 179.533 179.533 178.613 0.920 RESID 38 (K): CA 60.273 60.273 60.259 0.014 RESID 38 (K): CB 32.277 32.277 32.349 -0.072 RESID 38 (K): H 7.770 7.770 8.267 -0.497 RESID 39 (E): N 119.265 119.265 118.382 0.883 RESID 39 (E): HA 4.302 4.302 4.158 0.144 RESID 39 (E): C 179.720 179.720 179.030 0.690 RESID 39 (E): CA 58.758 58.758 58.883 -0.125 RESID 39 (E): CB 29.590 29.590 29.321 0.269 RESID 39 (E): H 7.709 7.709 7.682 0.027 RESID 40 (L): N 119.007 119.007 121.602 -2.595 RESID 40 (L): HA 4.050 4.050 4.178 -0.128 RESID 40 (L): C 179.690 179.690 178.791 0.899 RESID 40 (L): CA 57.651 57.651 57.033 0.618 RESID 40 (L): CB 41.685 41.685 41.338 0.347 RESID 40 (L): H 8.851 8.851 7.950 0.901 RESID 41 (K): N 120.500 120.500 119.066 1.434 RESID 41 (K): HA 3.952 3.952 3.940 0.012 RESID 41 (K): C 180.223 180.223 178.854 1.369 RESID 41 (K): CA 60.891 60.891 60.211 0.680 RESID 41 (K): CB 32.067 32.067 32.191 -0.124 RESID 41 (K): H 8.482 8.482 8.555 -0.073 RESID 42 (T): N 119.555 119.555 113.093 6.462 RESID 42 (T): HA 4.000 4.000 4.074 -0.074 RESID 42 (T): C 176.633 176.633 176.648 -0.015 RESID 42 (T): CA 66.574 66.574 65.392 1.182 RESID 42 (T): CB 67.924 67.924 68.201 -0.277 RESID 42 (T): H 7.863 7.863 7.601 0.262 RESID 43 (M): N 122.839 122.839 121.899 0.940 RESID 43 (M): HA 4.022 4.022 3.999 0.023 RESID 43 (M): C 177.290 177.290 178.036 -0.746 RESID 43 (M): CA 59.731 59.731 60.086 -0.355 RESID 43 (M): CB 33.610 33.610 32.287 1.323 RESID 43 (M): H 8.714 8.714 7.578 1.136 RESID 44 (N): N 118.049 118.049 117.259 0.790 RESID 44 (N): HA 4.374 4.374 4.297 0.077 RESID 44 (N): C 176.297 176.297 177.458 -1.161 RESID 44 (N): CA 56.894 56.894 56.105 0.790 RESID 44 (N): CB 39.406 39.406 38.984 0.422 RESID 44 (N): H 8.988 8.988 8.186 0.802 RESID 45 (A): N 119.260 119.260 121.984 -2.724 RESID 45 (A): HA 4.066 4.066 4.166 -0.100 RESID 45 (A): C 180.476 180.476 179.103 1.373 RESID 45 (A): CA 55.268 55.268 54.514 0.754 RESID 45 (A): CB 17.688 17.688 18.316 -0.628 RESID 45 (A): H 7.675 7.675 8.153 -0.478 RESID 46 (A): N 121.126 121.126 123.105 -1.979 RESID 46 (A): HA 4.116 4.116 4.072 0.044 RESID 46 (A): C 179.314 179.314 179.099 0.215 RESID 46 (A): CA 54.986 54.986 55.452 -0.466 RESID 46 (A): CB 18.222 18.222 18.565 -0.343 RESID 46 (A): H 7.872 7.872 8.002 -0.130 RESID 47 (L): N 119.328 119.328 115.052 4.276 RESID 47 (L): HA 4.191 4.191 3.982 0.209 RESID 47 (L): C 180.403 180.403 177.940 2.463 RESID 47 (L): CA 58.046 58.046 57.822 0.224 RESID 47 (L): CB 41.950 41.950 41.554 0.396 RESID 47 (L): H 8.529 8.529 7.475 1.054 RESID 48 (I): N 121.653 121.653 118.667 2.986 RESID 48 (I): HA 3.702 3.702 3.796 -0.094 RESID 48 (I): C 178.730 178.730 178.139 0.591 RESID 48 (I): CA 64.910 64.910 63.054 1.856 RESID 48 (I): CB 37.912 37.912 36.694 1.218 RESID 48 (I): H 8.386 8.386 7.631 0.755 RESID 49 (K): N 119.896 119.896 118.755 1.141 RESID 49 (K): HA 4.043 4.043 4.227 -0.184 RESID 49 (K): C 179.999 179.999 179.701 0.298 RESID 49 (K): CA 59.057 59.057 58.765 0.292 RESID 49 (K): CB 31.961 31.961 33.048 -1.087 RESID 49 (K): H 7.456 7.456 7.602 -0.146 RESID 50 (I): N 119.964 119.964 116.203 3.761 RESID 50 (I): HA 3.736 3.736 4.107 -0.371 RESID 50 (I): C 177.960 177.960 177.906 0.054 RESID 50 (I): CA 64.349 64.349 64.103 0.246 RESID 50 (I): CB 38.132 38.132 37.687 0.445 RESID 50 (I): H 8.154 8.154 8.738 -0.584 RESID 51 (G): N 106.709 106.709 107.553 -0.844 RESID 51 (G): C 174.461 174.461 174.998 -0.537 RESID 51 (G): CA 45.909 45.909 46.087 -0.177 RESID 51 (G): H 7.932 7.932 7.805 0.127 RESID 52 (E): N 118.736 118.736 119.397 -0.661 RESID 52 (E): HA 4.320 4.320 4.189 0.131 RESID 52 (E): C 176.789 176.789 176.800 -0.011 RESID 52 (E): CA 56.274 56.274 57.617 -1.343 RESID 52 (E): CB 30.112 30.112 30.155 -0.043 RESID 52 (E): H 7.597 7.597 7.576 0.021 RESID 53 (V): N 122.982 122.982 117.390 5.592 RESID 53 (V): HA 4.261 4.261 4.569 -0.308 RESID 53 (V): CA 60.385 60.385 58.498 1.887 RESID 53 (V): CB 32.822 32.822 31.490 1.332 RESID 53 (V): H 7.511 7.511 7.533 -0.022 RESID 54 (P): HA 4.645 4.645 4.811 -0.166 RESID 54 (P): CA 61.578 61.578 61.684 -0.106 RESID 54 (P): CB 31.535 31.535 31.027 0.508 RESID 55 (P): HA 4.191 4.191 4.412 -0.221 RESID 55 (P): C 178.258 178.258 176.795 1.463 RESID 55 (P): CA 65.428 65.428 64.419 1.008 RESID 55 (P): CB 31.846 31.846 31.859 -0.013 RESID 56 (D): N 114.117 114.117 117.048 -2.931 RESID 56 (D): HA 4.491 4.491 4.533 -0.042 RESID 56 (D): C 176.696 176.696 177.607 -0.911 RESID 56 (D): CA 55.138 55.138 55.490 -0.352 RESID 56 (D): CB 39.726 39.726 40.648 -0.922 RESID 56 (D): H 8.489 8.489 8.313 0.176 RESID 57 (Q): N 117.641 117.641 117.023 0.618 RESID 57 (Q): HA 4.374 4.374 4.286 0.088 RESID 57 (Q): C 175.765 175.765 176.516 -0.751 RESID 57 (Q): CA 55.290 55.290 55.830 -0.540 RESID 57 (Q): CB 29.646 29.646 29.529 0.117 RESID 57 (Q): H 8.206 8.206 7.665 0.541 RESID 58 (L): N 122.141 122.141 122.281 -0.140 RESID 58 (L): HA 4.450 4.450 4.439 0.011 RESID 58 (L): C 176.849 176.849 176.875 -0.026 RESID 58 (L): CA 54.995 54.995 54.844 0.151 RESID 58 (L): CB 43.231 43.231 42.513 0.718 RESID 58 (L): H 7.152 7.152 7.605 -0.453 RESID 59 (D): N 125.643 125.643 119.988 5.655 RESID 59 (D): HA 4.719 4.719 4.870 -0.151 RESID 59 (D): C 177.249 177.249 177.659 -0.410 RESID 59 (D): CA 53.403 53.403 53.242 0.161 RESID 59 (D): CB 42.232 42.232 42.693 -0.461 RESID 59 (D): H 9.312 9.312 8.274 1.038 RESID 60 (S): N 116.550 116.550 116.675 -0.125 RESID 60 (S): HA 4.124 4.124 4.132 -0.008 RESID 60 (S): C 176.840 176.840 176.321 0.519 RESID 60 (S): CA 61.722 61.722 60.988 0.734 RESID 60 (S): CB 62.815 62.815 63.321 -0.506 RESID 60 (S): H 8.647 8.647 8.581 0.066 RESID 61 (Q): N 121.394 121.394 120.251 1.143 RESID 61 (Q): HA 4.131 4.131 4.174 -0.043 RESID 61 (Q): C 178.629 178.629 177.679 0.950 RESID 61 (Q): CA 58.753 58.753 58.029 0.723 RESID 61 (Q): CB 28.253 28.253 28.578 -0.325 RESID 61 (Q): H 8.453 8.453 8.305 0.148 RESID 62 (D): N 122.187 122.187 120.859 1.328 RESID 62 (D): HA 4.619 4.619 4.422 0.197 RESID 62 (D): C 178.318 178.318 178.201 0.117 RESID 62 (D): CA 57.462 57.462 58.032 -0.570 RESID 62 (D): CB 41.036 41.036 40.778 0.258 RESID 62 (D): H 8.311 8.311 8.318 -0.007 RESID 63 (K): N 120.325 120.325 118.755 1.570 RESID 63 (K): HA 4.009 4.009 4.112 -0.103 RESID 63 (K): C 178.765 178.765 179.171 -0.406 RESID 63 (K): CA 59.753 59.753 59.353 0.399 RESID 63 (K): CB 32.453 32.453 32.158 0.295 RESID 63 (K): H 7.923 7.923 7.922 0.001 RESID 64 (L): N 119.491 119.491 119.496 -0.005 RESID 64 (L): HA 4.226 4.226 4.297 -0.071 RESID 64 (L): C 179.526 179.526 178.721 0.805 RESID 64 (L): CA 57.798 57.798 57.185 0.613 RESID 64 (L): CB 41.775 41.775 41.056 0.719 RESID 64 (L): H 7.820 7.820 7.346 0.474 RESID 65 (W): N 120.674 120.674 122.806 -2.132 RESID 65 (W): HA 4.308 4.308 4.558 -0.250 RESID 65 (W): C 177.379 177.379 178.043 -0.664 RESID 65 (W): CA 61.802 61.802 60.185 1.617 RESID 65 (W): CB 28.411 28.411 28.634 -0.223 RESID 65 (W): H 8.196 8.196 8.459 -0.263 RESID 66 (A): N 120.606 120.606 120.094 0.512 RESID 66 (A): HA 3.709 3.709 3.563 0.146 RESID 66 (A): C 180.376 180.376 179.371 1.005 RESID 66 (A): CA 55.564 55.564 55.031 0.533 RESID 66 (A): CB 17.654 17.654 17.924 -0.270 RESID 66 (A): H 8.305 8.305 7.718 0.587 RESID 67 (D): N 119.175 119.175 118.024 1.151 RESID 67 (D): HA 4.450 4.450 4.346 0.104 RESID 67 (D): C 178.757 178.757 178.166 0.591 RESID 67 (D): CA 57.492 57.492 56.603 0.889 RESID 67 (D): CB 40.154 40.154 40.889 -0.735 RESID 67 (D): H 7.945 7.945 7.712 0.233 RESID 68 (E): N 122.322 122.322 119.200 3.122 RESID 68 (E): HA 4.015 4.015 4.081 -0.066 RESID 68 (E): C 180.055 180.055 178.700 1.355 RESID 68 (E): CA 60.110 60.110 59.117 0.993 RESID 68 (E): CB 29.647 29.647 29.858 -0.211 RESID 68 (E): H 8.168 8.168 7.880 0.288 RESID 69 (V): N 122.135 122.135 117.430 4.705 RESID 69 (V): HA 3.252 3.252 3.733 -0.481 RESID 69 (V): C 177.736 177.736 178.032 -0.296 RESID 69 (V): CA 66.539 66.539 65.563 0.976 RESID 69 (V): CB 31.242 31.242 31.569 -0.327 RESID 69 (V): H 8.424 8.424 7.341 1.083 RESID 70 (R): N 121.373 121.373 120.133 1.240 RESID 70 (R): HA 3.692 3.692 3.836 -0.144 RESID 70 (R): C 179.117 179.117 178.137 0.980 RESID 70 (R): CA 60.165 60.165 59.040 1.125 RESID 70 (R): CB 29.654 29.654 29.282 0.372 RESID 70 (R): H 7.916 7.916 7.452 0.464 RESID 71 (E): N 119.075 119.075 117.728 1.347 RESID 71 (E): HA 4.063 4.063 4.179 -0.116 RESID 71 (E): C 179.119 179.119 178.500 0.619 RESID 71 (E): CA 59.687 59.687 59.058 0.629 RESID 71 (E): CB 29.270 29.270 28.967 0.303 RESID 71 (E): H 8.031 8.031 7.660 0.371 RESID 72 (L): N 120.503 120.503 119.867 0.636 RESID 72 (L): HA 4.057 4.057 4.288 -0.231 RESID 72 (L): C 178.734 178.734 179.097 -0.363 RESID 72 (L): CA 57.422 57.422 56.329 1.093 RESID 72 (L): CB 41.408 41.408 41.416 -0.008 RESID 72 (L): H 8.175 8.175 7.958 0.217 RESID 73 (S): N 115.243 115.243 116.604 -1.361 RESID 73 (S): HA 3.824 3.824 4.011 -0.187 RESID 73 (S): C 175.697 175.697 176.273 -0.576 RESID 73 (S): CA 62.384 62.384 61.728 0.656 RESID 73 (S): CB 62.093 62.093 62.738 -0.645 RESID 73 (S): H 8.411 8.411 8.015 0.396 RESID 74 (Y): N 121.342 121.342 121.032 0.310 RESID 74 (Y): HA 4.491 4.491 4.292 0.199 RESID 74 (Y): C 178.747 178.747 178.228 0.519 RESID 74 (Y): CA 60.435 60.435 60.923 -0.488 RESID 74 (Y): CB 37.507 37.507 38.130 -0.623 RESID 74 (Y): H 7.314 7.314 7.519 -0.205 RESID 75 (V): N 120.779 120.779 118.807 1.972 RESID 75 (V): HA 3.861 3.861 3.690 0.171 RESID 75 (V): C 179.788 179.788 177.801 1.987 RESID 75 (V): CA 66.048 66.048 65.764 0.284 RESID 75 (V): CB 31.714 31.714 31.641 0.073 RESID 75 (V): H 7.740 7.740 7.918 -0.178 RESID 76 (I): N 120.598 120.598 119.832 0.766 RESID 76 (I): HA 3.700 3.700 3.590 0.110 RESID 76 (I): C 177.066 177.066 177.950 -0.884 RESID 76 (I): CA 65.919 65.919 64.773 1.146 RESID 76 (I): CB 37.385 37.385 37.251 0.134 RESID 76 (I): H 8.584 8.584 7.448 1.136 RESID 77 (E): N 120.468 120.468 119.631 0.837 RESID 77 (E): HA 3.649 3.649 3.915 -0.266 RESID 77 (E): C 177.502 177.502 178.426 -0.924 RESID 77 (E): CA 60.862 60.862 59.519 1.343 RESID 77 (E): CB 29.352 29.352 29.004 0.348 RESID 77 (E): H 8.445 8.445 7.854 0.591 RESID 78 (D): N 117.382 117.382 119.639 -2.257 RESID 78 (D): HA 4.391 4.391 4.558 -0.167 RESID 78 (D): C 177.382 177.382 177.757 -0.375 RESID 78 (D): CA 57.495 57.495 57.286 0.208 RESID 78 (D): CB 41.935 41.935 40.931 1.004 RESID 78 (D): H 7.885 7.885 7.943 -0.058 RESID 79 (A): N 120.171 120.171 121.633 -1.462 RESID 79 (A): HA 4.050 4.050 4.043 0.007 RESID 79 (A): C 181.193 181.193 179.657 1.536 RESID 79 (A): CA 55.055 55.055 55.204 -0.149 RESID 79 (A): CB 18.420 18.420 18.680 -0.260 RESID 79 (A): H 7.754 7.754 7.983 -0.229 RESID 80 (V): N 119.541 119.541 114.251 5.290 RESID 80 (V): HA 3.677 3.677 3.871 -0.194 RESID 80 (V): C 177.096 177.096 177.570 -0.474 RESID 80 (V): CA 67.084 67.084 65.388 1.696 RESID 80 (V): CB 31.443 31.443 31.719 -0.276 RESID 80 (V): H 8.635 8.635 7.511 1.124 RESID 81 (D): N 121.140 121.140 121.252 -0.112 RESID 81 (D): HA 4.469 4.469 4.403 0.066 RESID 81 (D): C 179.569 179.569 178.483 1.086 RESID 81 (D): CA 57.929 57.929 57.039 0.890 RESID 81 (D): CB 39.935 39.935 39.980 -0.045 RESID 81 (D): H 8.575 8.575 7.909 0.666 RESID 82 (K): N 118.159 118.159 118.691 -0.532 RESID 82 (K): HA 4.021 4.021 4.061 -0.040 RESID 82 (K): C 178.890 178.890 179.024 -0.134 RESID 82 (K): CA 59.067 59.067 58.715 0.352 RESID 82 (K): CB 32.587 32.587 32.002 0.586 RESID 82 (K): H 8.079 8.079 7.709 0.370 RESID 83 (F): N 120.900 120.900 120.588 0.312 RESID 83 (F): HA 4.276 4.276 4.379 -0.103 RESID 83 (F): C 177.269 177.269 177.056 0.213 RESID 83 (F): CA 60.943 60.943 60.440 0.503 RESID 83 (F): CB 39.747 39.747 39.499 0.248 RESID 83 (F): H 8.015 8.015 7.711 0.304 RESID 84 (L): N 118.209 118.209 118.379 -0.170 RESID 84 (L): HA 3.942 3.942 4.247 -0.305 RESID 84 (L): C 178.774 178.774 178.168 0.606 RESID 84 (L): CA 57.170 57.170 56.496 0.674 RESID 84 (L): CB 42.193 42.193 41.202 0.991 RESID 84 (L): H 8.338 8.338 7.696 0.642 RESID 85 (V): N 116.078 116.078 120.389 -4.311 RESID 85 (V): HA 3.991 3.991 3.716 0.275 RESID 85 (V): C 177.252 177.252 177.322 -0.070 RESID 85 (V): CA 64.180 64.180 65.351 -1.171 RESID 85 (V): CB 31.890 31.890 31.754 0.136 RESID 85 (V): H 7.447 7.447 7.329 0.118 RESID 86 (R): N 120.842 120.842 118.297 2.545 RESID 86 (R): HA 4.227 4.227 3.982 0.245 RESID 86 (R): C 177.520 177.520 179.015 -1.495 RESID 86 (R): CA 57.059 57.059 59.793 -2.734 RESID 86 (R): CB 30.263 30.263 29.940 0.323 RESID 86 (R): H 7.598 7.598 7.413 0.185 RESID 87 (V): N 119.293 119.293 116.820 2.473 RESID 87 (V): HA 3.825 3.825 3.841 -0.016 RESID 87 (V): C 176.121 176.121 176.872 -0.751 RESID 87 (V): CA 63.438 63.438 64.955 -1.517 RESID 87 (V): CB 31.772 31.772 30.392 1.379 RESID 87 (V): H 7.994 7.994 7.750 0.244 RESID 88 (H): N 120.016 120.016 118.541 1.475 RESID 88 (H): HA 4.637 4.637 4.458 0.179 RESID 88 (H): C 175.639 175.639 175.920 -0.281 RESID 88 (H): CA 56.351 56.351 56.142 0.208 RESID 88 (H): CB 29.681 29.681 30.455 -0.774 RESID 88 (H): H 7.969 7.969 7.894 0.075 RESID 89 (G): N 109.587 109.587 107.284 2.303 RESID 89 (G): C 173.730 173.730 174.228 -0.498 RESID 89 (G): CA 45.169 45.169 45.573 -0.404 RESID 89 (G): H 8.083 8.083 8.292 -0.209 RESID 90 (V): N 118.224 118.224 118.501 -0.277 RESID 90 (V): HA 4.138 4.138 4.525 -0.387 RESID 90 (V): C 176.018 176.018 174.583 1.435 RESID 90 (V): CA 62.425 62.425 60.193 2.232 RESID 90 (V): CB 32.616 32.616 33.529 -0.913 RESID 90 (V): H 7.944 7.944 7.501 0.443 RESID 91 (E): N 124.313 124.313 118.119 6.194 RESID 91 (E): HA 4.606 4.606 4.585 0.021 RESID 91 (E): CA 54.176 54.176 52.753 1.423 RESID 91 (E): CB 29.760 29.760 29.428 0.332 RESID 91 (E): H 8.423 8.423 8.214 0.209 RESID 92 (P): HA 4.337 4.337 4.405 -0.068 RESID 92 (P): C 176.504 176.504 176.002 0.502 RESID 92 (P): CA 63.372 63.372 63.186 0.186 RESID 92 (P): CB 32.167 32.167 32.115 0.052 RESID 93 (D): N 120.275 120.275 119.756 0.519 RESID 93 (D): HA 4.572 4.572 4.753 -0.181 RESID 93 (D): CA 53.970 53.970 52.803 1.167 RESID 93 (D): CB 41.515 41.515 44.069 -2.554 RESID 93 (D): H 8.286 8.286 8.120 0.166 RESID 94 (D): N 121.181 121.181 119.129 2.052 RESID 94 (D): HA 4.565 4.565 4.568 -0.003 RESID 94 (D): C 176.474 176.474 177.607 -1.133 RESID 94 (D): CA 54.373 54.373 56.706 -2.333 RESID 94 (D): CB 41.225 41.225 40.911 0.314 RESID 94 (D): H 8.259 8.259 8.756 -0.497 RESID 95 (N): N 118.728 118.728 119.317 -0.589 RESID 95 (N): HA 4.694 4.694 4.562 0.132 RESID 95 (N): C 176.272 176.272 177.260 -0.988 RESID 95 (N): CA 53.986 53.986 55.655 -1.669 RESID 95 (N): CB 38.729 38.729 37.982 0.747 RESID 95 (N): H 8.474 8.474 8.829 -0.355 RESID 96 (T): N 113.868 113.868 110.417 3.451 RESID 96 (T): HA 4.220 4.220 4.180 0.040 RESID 96 (T): C 175.107 175.107 175.846 -0.739 RESID 96 (T): CA 63.200 63.200 64.411 -1.211 RESID 96 (T): CB 69.475 69.475 68.528 0.947 RESID 96 (T): H 8.263 8.263 8.074 0.189 RESID 97 (N): N 119.954 119.954 119.696 0.258 RESID 97 (N): HA 4.616 4.616 4.464 0.152 RESID 97 (N): C 176.275 176.275 176.164 0.111 RESID 97 (N): CA 53.956 53.956 55.406 -1.450 RESID 97 (N): CB 38.692 38.692 38.661 0.031 RESID 97 (N): H 8.431 8.431 7.723 0.708 RESID 98 (G): N 108.847 108.847 106.918 1.929 RESID 98 (G): C 175.533 175.533 174.946 0.587 RESID 98 (G): CA 46.011 46.011 46.127 -0.116 RESID 98 (G): H 8.338 8.338 7.673 0.665 RESID 99 (F): N 118.492 118.492 118.967 -0.475 RESID 99 (F): HA 4.248 4.248 4.240 0.008 RESID 99 (F): CA 60.959 60.959 59.818 1.141 RESID 99 (F): CB 38.159 38.159 39.488 -1.329 RESID 99 (F): H 8.370 8.370 8.684 -0.314 RESID 100 (K): N 120.987 120.987 119.428 1.559 RESID 100 (K): H 8.256 8.256 8.480 -0.224 RESID 101 (G): N 108.186 108.186 106.394 1.792 RESID 101 (G): C 177.075 177.075 175.732 1.343 RESID 101 (G): CA 46.902 46.902 45.955 0.947 RESID 101 (G): H 8.300 8.300 7.547 0.753 RESID 102 (L): N 121.439 121.439 123.176 -1.737 RESID 102 (L): HA 4.097 4.097 3.956 0.141 RESID 102 (L): C 179.836 179.836 178.008 1.828 RESID 102 (L): CA 57.358 57.358 56.844 0.514 RESID 102 (L): CB 41.770 41.770 41.779 -0.009 RESID 102 (L): H 7.777 7.777 7.330 0.447 RESID 103 (M): N 122.290 122.290 118.968 3.322 RESID 103 (M): HA 4.220 4.220 3.822 0.398 RESID 103 (M): C 177.739 177.739 177.855 -0.116 RESID 103 (M): CA 58.739 58.739 58.488 0.251 RESID 103 (M): CB 31.895 31.895 31.944 -0.049 RESID 103 (M): H 8.409 8.409 8.278 0.131 RESID 104 (K): N 119.750 119.750 118.713 1.037 RESID 104 (K): HA 4.067 4.067 3.997 0.070 RESID 104 (K): C 179.301 179.301 179.113 0.188 RESID 104 (K): CA 59.764 59.764 59.647 0.117 RESID 104 (K): CB 32.047 32.047 31.861 0.186 RESID 104 (K): H 7.916 7.916 7.635 0.281 RESID 105 (R): N 117.967 117.967 119.091 -1.124 RESID 105 (R): HA 4.026 4.026 3.974 0.052 RESID 105 (R): C 178.777 178.777 178.938 -0.161 RESID 105 (R): CA 59.364 59.364 59.666 -0.302 RESID 105 (R): CB 30.997 30.997 30.299 0.698 RESID 105 (R): H 7.719 7.719 7.631 0.088 RESID 106 (T): N 117.211 117.211 111.556 5.655 RESID 106 (T): HA 4.301 4.301 4.221 0.080 RESID 106 (T): C 176.254 176.254 176.644 -0.390 RESID 106 (T): CA 67.860 67.860 65.622 2.238 RESID 106 (T): CB 67.860 67.860 69.088 -1.228 RESID 106 (T): H 8.152 8.152 7.904 0.247 RESID 107 (T): N 117.939 117.939 118.840 -0.901 RESID 107 (T): HA 3.971 3.971 3.828 0.143 RESID 107 (T): C 176.780 176.780 176.228 0.552 RESID 107 (T): CA 66.822 66.822 67.185 -0.363 RESID 107 (T): CB 68.818 68.818 68.668 0.150 RESID 107 (T): H 8.651 8.651 8.287 0.364 RESID 108 (K): N 120.867 120.867 121.318 -0.451 RESID 108 (K): HA 4.022 4.022 4.053 -0.031 RESID 108 (K): C 179.045 179.045 179.021 0.024 RESID 108 (K): CA 59.834 59.834 59.021 0.813 RESID 108 (K): CB 32.473 32.473 32.185 0.287 RESID 108 (K): H 7.694 7.694 8.073 -0.379 RESID 109 (L): N 119.472 119.472 118.817 0.655 RESID 109 (L): HA 4.321 4.321 4.213 0.108 RESID 109 (L): C 179.974 179.974 178.752 1.222 RESID 109 (L): CA 57.593 57.593 56.890 0.703 RESID 109 (L): CB 41.860 41.860 42.371 -0.511 RESID 109 (L): H 7.559 7.559 7.652 -0.093 RESID 110 (L): N 121.832 121.832 120.750 1.082 RESID 110 (L): HA 4.191 4.191 4.005 0.186 RESID 110 (L): C 178.101 178.101 178.674 -0.573 RESID 110 (L): CA 57.892 57.892 57.807 0.085 RESID 110 (L): CB 41.884 41.884 41.150 0.734 RESID 110 (L): H 8.567 8.567 7.950 0.617 RESID 111 (K): N 117.972 117.972 118.155 -0.183 RESID 111 (K): HA 3.979 3.979 4.048 -0.069 RESID 111 (K): C 177.677 177.677 178.275 -0.598 RESID 111 (K): CA 58.785 58.785 59.092 -0.307 RESID 111 (K): CB 32.209 32.209 31.736 0.473 RESID 111 (K): H 7.965 7.965 7.827 0.138 RESID 112 (K): N 115.433 115.433 117.862 -2.429 RESID 112 (K): HA 4.110 4.110 4.113 -0.003 RESID 112 (K): C 178.270 178.270 178.223 0.047 RESID 112 (K): CA 58.951 58.951 58.214 0.737 RESID 112 (K): CB 32.791 32.791 32.669 0.122 RESID 112 (K): H 7.334 7.334 7.655 -0.321 RESID 113 (V): N 114.861 114.861 119.339 -4.478 RESID 113 (V): HA 3.831 3.831 3.894 -0.063 RESID 113 (V): C 176.999 176.999 177.860 -0.861 RESID 113 (V): CA 63.505 63.505 65.216 -1.711 RESID 113 (V): CB 32.287 32.287 32.387 -0.100 RESID 113 (V): H 7.298 7.298 7.630 -0.332 RESID 114 (V): N 121.457 121.457 118.083 3.374 RESID 114 (V): HA 3.722 3.722 3.810 -0.088 RESID 114 (V): C 177.737 177.737 176.911 0.826 RESID 114 (V): CA 65.224 65.224 66.162 -0.938 RESID 114 (V): CB 31.753 31.753 31.095 0.658 RESID 114 (V): H 7.855 7.855 8.329 -0.474 RESID 115 (D): N 120.804 120.804 119.445 1.359 RESID 115 (D): HA 4.455 4.455 4.451 0.004 RESID 115 (D): C 177.380 177.380 176.875 0.505 RESID 115 (D): CA 55.921 55.921 56.199 -0.278 RESID 115 (D): CB 40.372 40.372 40.643 -0.271 RESID 115 (D): H 8.311 8.311 7.999 0.312 RESID 116 (K): N 119.582 119.582 118.521 1.061 RESID 116 (K): HA 4.095 4.095 4.112 -0.017 RESID 116 (K): C 177.077 177.077 177.841 -0.764 RESID 116 (K): CA 57.711 57.711 57.830 -0.118 RESID 116 (K): CB 33.488 33.488 33.511 -0.023 RESID 116 (K): H 7.639 7.639 7.957 -0.318 RESID 117 (H): N 115.246 115.246 112.573 2.673 RESID 117 (H): HA 4.625 4.625 4.830 -0.205 RESID 117 (H): C 175.497 175.497 175.785 -0.288 RESID 117 (H): CA 56.175 56.175 56.364 -0.189 RESID 117 (H): CB 30.475 30.475 32.197 -1.722 RESID 117 (H): H 8.108 8.108 7.702 0.406 RESID 118 (G): N 109.944 109.944 108.924 1.020 RESID 118 (G): C 174.093 174.093 174.037 0.056 RESID 118 (G): CA 46.064 46.064 44.946 1.118 RESID 118 (G): H 8.153 8.153 7.741 0.412 RESID 119 (I): N 118.468 118.468 122.012 -3.544 RESID 119 (I): HA 4.122 4.122 3.901 0.221 RESID 119 (I): C 174.777 174.777 175.410 -0.633 RESID 119 (I): CA 61.101 61.101 61.921 -0.820 RESID 119 (I): CB 38.631 38.631 36.377 2.254 RESID 119 (I): H 7.828 7.828 8.045 -0.217 N HA C CA CB H RESID 5 (A): 1.708 -0.342 0.136 1.635 -0.632 0.650 RESID 6 (G): -1.058 ----- -0.217 -1.161 ----- 0.681 RESID 7 (A): -0.209 0.146 0.300 -1.096 0.644 -0.177 RESID 8 (I): -0.803 -0.057 -1.081 -0.697 -1.501 0.324 RESID 9 (A): -1.458 -0.087 1.254 0.379 0.030 0.177 RESID 10 (K): -4.337 0.038 0.165 0.234 0.351 -0.264 RESID 11 (L): 0.719 -0.051 -0.323 0.145 1.288 0.484 RESID 12 (I): -2.454 -0.206 ----- 1.729 1.628 -0.152 RESID 13 (P): ----- 0.121 0.465 0.207 -0.242 ----- RESID 14 (K): 0.163 0.094 0.575 0.239 0.813 -0.764 RESID 15 (L): 1.210 -0.420 -0.144 1.503 -0.411 0.718 RESID 16 (G): -4.662 ----- 1.056 0.348 ----- 0.392 RESID 17 (E): -0.061 0.047 0.925 -0.324 -0.312 0.117 RESID 18 (L): 1.486 -0.282 0.359 1.628 -0.037 -0.232 RESID 19 (L): -4.197 -0.315 -0.127 0.560 -0.428 -0.489 RESID 20 (V): -1.461 0.378 0.396 -2.593 0.734 -0.382 RESID 21 (G): -0.523 ----- 0.291 0.477 ----- -0.473 RESID 22 (E): -1.252 -0.235 0.589 0.874 -0.763 -0.143 RESID 23 (Y): 0.733 -0.474 0.677 0.401 0.405 0.453 RESID 24 (K): 0.452 -0.456 0.324 0.027 0.089 -0.013 RESID 25 (L): 1.480 -0.251 0.822 0.264 -0.634 0.392 RESID 26 (H): 4.367 -0.279 0.344 2.165 0.682 0.334 RESID 27 (K): 3.704 -0.368 0.070 1.754 0.037 0.199 RESID 28 (G): 4.671 ----- 0.245 -0.517 ----- 1.159 RESID 29 (V): 2.035 0.186 0.047 0.077 0.525 -0.017 RESID 30 (K): 0.247 -0.373 -1.099 1.152 0.471 0.106 RESID 31 (K): -0.631 -0.140 -0.899 -0.885 -0.331 0.147 RESID 32 (N): -1.211 0.284 0.684 0.557 -0.062 0.064 RESID 33 (I): 0.526 -0.517 -0.639 2.276 0.223 0.344 RESID 34 (E): 0.902 -0.096 0.933 0.534 0.988 -0.020 RESID 35 (D): 0.157 -0.080 0.117 1.075 -0.992 0.970 RESID 36 (L): 2.660 -0.363 -1.299 0.691 -0.454 0.279 RESID 37 (L): -0.064 -0.230 0.016 1.037 0.622 0.566 RESID 38 (K): -1.432 0.043 0.920 0.014 -0.072 -0.497 RESID 39 (E): 0.883 0.144 0.690 -0.125 0.269 0.027 RESID 40 (L): -2.595 -0.128 0.899 0.618 0.347 0.901 RESID 41 (K): 1.434 0.012 1.369 0.680 -0.124 -0.073 RESID 42 (T): 6.462 -0.074 -0.015 1.182 -0.277 0.262 RESID 43 (M): 0.940 0.023 -0.746 -0.355 1.323 1.136 RESID 44 (N): 0.790 0.077 -1.161 0.790 0.422 0.802 RESID 45 (A): -2.724 -0.100 1.373 0.754 -0.628 -0.478 RESID 46 (A): -1.979 0.044 0.215 -0.466 -0.343 -0.130 RESID 47 (L): 4.276 0.209 2.463 0.224 0.396 1.054 RESID 48 (I): 2.986 -0.094 0.591 1.856 1.218 0.755 RESID 49 (K): 1.141 -0.184 0.298 0.292 -1.087 -0.146 RESID 50 (I): 3.761 -0.371 0.054 0.246 0.445 -0.584 RESID 51 (G): -0.844 ----- -0.537 -0.177 ----- 0.127 RESID 52 (E): -0.661 0.131 -0.011 -1.343 -0.043 0.021 RESID 53 (V): 5.592 -0.308 ----- 1.887 1.332 -0.022 RESID 54 (P): ----- -0.166 ----- -0.106 0.508 ----- RESID 55 (P): ----- -0.221 1.463 1.008 -0.013 ----- RESID 56 (D): -2.931 -0.042 -0.911 -0.352 -0.922 0.176 RESID 57 (Q): 0.618 0.088 -0.751 -0.540 0.117 0.541 RESID 58 (L): -0.140 0.011 -0.026 0.151 0.718 -0.453 RESID 59 (D): 5.655 -0.151 -0.410 0.161 -0.461 1.038 RESID 60 (S): -0.125 -0.008 0.519 0.734 -0.506 0.066 RESID 61 (Q): 1.143 -0.043 0.950 0.723 -0.325 0.148 RESID 62 (D): 1.328 0.197 0.117 -0.570 0.258 -0.007 RESID 63 (K): 1.570 -0.103 -0.406 0.399 0.295 0.001 RESID 64 (L): -0.005 -0.071 0.805 0.613 0.719 0.474 RESID 65 (W): -2.132 -0.250 -0.664 1.617 -0.223 -0.263 RESID 66 (A): 0.512 0.146 1.005 0.533 -0.270 0.587 RESID 67 (D): 1.151 0.104 0.591 0.889 -0.735 0.233 RESID 68 (E): 3.122 -0.066 1.355 0.993 -0.211 0.288 RESID 69 (V): 4.705 -0.481 -0.296 0.976 -0.327 1.083 RESID 70 (R): 1.240 -0.144 0.980 1.125 0.372 0.464 RESID 71 (E): 1.347 -0.116 0.619 0.629 0.303 0.371 RESID 72 (L): 0.636 -0.231 -0.363 1.093 -0.008 0.217 RESID 73 (S): -1.361 -0.187 -0.576 0.656 -0.645 0.396 RESID 74 (Y): 0.310 0.199 0.519 -0.488 -0.623 -0.205 RESID 75 (V): 1.972 0.171 1.987 0.284 0.073 -0.178 RESID 76 (I): 0.766 0.110 -0.884 1.146 0.134 1.136 RESID 77 (E): 0.837 -0.266 -0.924 1.343 0.348 0.591 RESID 78 (D): -2.257 -0.167 -0.375 0.208 1.004 -0.058 RESID 79 (A): -1.462 0.007 1.536 -0.149 -0.260 -0.229 RESID 80 (V): 5.290 -0.194 -0.474 1.696 -0.276 1.124 RESID 81 (D): -0.112 0.066 1.086 0.890 -0.045 0.666 RESID 82 (K): -0.532 -0.040 -0.134 0.352 0.586 0.370 RESID 83 (F): 0.312 -0.103 0.213 0.503 0.248 0.304 RESID 84 (L): -0.170 -0.305 0.606 0.674 0.991 0.642 RESID 85 (V): -4.311 0.275 -0.070 -1.171 0.136 0.118 RESID 86 (R): 2.545 0.245 -1.495 -2.734 0.323 0.185 RESID 87 (V): 2.473 -0.016 -0.751 -1.517 1.379 0.244 RESID 88 (H): 1.475 0.179 -0.281 0.208 -0.774 0.075 RESID 89 (G): 2.303 ----- -0.498 -0.404 ----- -0.209 RESID 90 (V): -0.277 -0.387 1.435 2.232 -0.913 0.443 RESID 91 (E): 6.194 0.021 ----- 1.423 0.332 0.209 RESID 92 (P): ----- -0.068 0.502 0.186 0.052 ----- RESID 93 (D): 0.519 -0.181 ----- 1.167 -2.554 0.166 RESID 94 (D): 2.052 -0.003 -1.133 -2.333 0.314 -0.497 RESID 95 (N): -0.589 0.132 -0.988 -1.669 0.747 -0.355 RESID 96 (T): 3.451 0.040 -0.739 -1.211 0.947 0.189 RESID 97 (N): 0.258 0.152 0.111 -1.450 0.031 0.708 RESID 98 (G): 1.929 ----- 0.587 -0.116 ----- 0.665 RESID 99 (F): -0.475 0.008 ----- 1.141 -1.329 -0.314 RESID 100 (K): 1.559 ----- ----- ----- ----- -0.224 RESID 101 (G): 1.792 ----- 1.343 0.947 ----- 0.753 RESID 102 (L): -1.737 0.141 1.828 0.514 -0.009 0.447 RESID 103 (M): 3.322 0.398 -0.116 0.251 -0.049 0.131 RESID 104 (K): 1.037 0.070 0.188 0.117 0.186 0.281 RESID 105 (R): -1.124 0.052 -0.161 -0.302 0.698 0.088 RESID 106 (T): 5.655 0.080 -0.390 2.238 -1.228 0.247 RESID 107 (T): -0.901 0.143 0.552 -0.363 0.150 0.364 RESID 108 (K): -0.451 -0.031 0.024 0.813 0.287 -0.379 RESID 109 (L): 0.655 0.108 1.222 0.703 -0.511 -0.093 RESID 110 (L): 1.082 0.186 -0.573 0.085 0.734 0.617 RESID 111 (K): -0.183 -0.069 -0.598 -0.307 0.473 0.138 RESID 112 (K): -2.429 -0.003 0.047 0.737 0.122 -0.321 RESID 113 (V): -4.478 -0.063 -0.861 -1.711 -0.100 -0.332 RESID 114 (V): 3.374 -0.088 0.826 -0.938 0.658 -0.474 RESID 115 (D): 1.359 0.004 0.505 -0.278 -0.271 0.312 RESID 116 (K): 1.061 -0.017 -0.764 -0.118 -0.023 -0.318 RESID 117 (H): 2.673 -0.205 -0.288 -0.189 -1.722 0.406 RESID 118 (G): 1.020 ----- 0.056 1.118 ----- 0.412 RESID 119 (I): -3.544 0.221 -0.633 -0.820 2.254 -0.217 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 111 Average Difference: -0.626 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 124 Average Difference: 0.007 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 109 Average Difference: -0.158 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 115 Average Difference: -0.295 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 0.715 ppm Count: 106 Average Difference: -0.070 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 111 Average Difference: -0.194 +/- 0.434 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.628 0.121 RESID 4 (N): C 175.260 175.260 175.687 -0.427 RESID 4 (N): CA 53.831 53.831 54.172 -0.341 RESID 4 (N): CB 38.681 38.681 38.387 0.294 RESID 5 (A): N 123.648 123.648 122.564 1.084 RESID 5 (A): HA 4.290 4.290 4.653 -0.363 RESID 5 (A): C 178.256 178.256 178.549 -0.293 RESID 5 (A): CA 53.081 53.081 51.727 1.354 RESID 5 (A): CB 19.025 19.025 19.190 -0.165 RESID 5 (A): H 8.520 8.520 8.007 0.513 RESID 6 (G): N 107.044 107.044 108.055 -1.011 RESID 6 (G): C 174.961 174.961 175.495 -0.534 RESID 6 (G): CA 45.830 45.830 47.017 -1.187 RESID 6 (G): H 8.350 8.350 7.770 0.580 RESID 7 (A): N 123.366 123.366 123.643 -0.277 RESID 7 (A): HA 4.216 4.216 4.130 0.086 RESID 7 (A): C 179.006 179.006 178.946 0.060 RESID 7 (A): CA 53.703 53.703 54.531 -0.828 RESID 7 (A): CB 18.844 18.844 18.426 0.418 RESID 7 (A): H 8.078 8.078 8.125 -0.047 RESID 8 (I): N 117.376 117.376 118.223 -0.847 RESID 8 (I): HA 3.780 3.780 3.764 0.016 RESID 8 (I): C 177.032 177.032 178.231 -1.199 RESID 8 (I): CA 63.158 63.158 64.113 -0.955 RESID 8 (I): CB 36.289 36.289 38.123 -1.834 RESID 8 (I): H 7.943 7.943 7.497 0.446 RESID 9 (A): N 121.414 121.414 123.005 -1.591 RESID 9 (A): HA 3.933 3.933 4.061 -0.128 RESID 9 (A): C 180.515 180.515 179.074 1.441 RESID 9 (A): CA 55.098 55.098 54.713 0.385 RESID 9 (A): CB 18.161 18.161 18.174 -0.013 RESID 9 (A): H 8.062 8.062 7.660 0.402 RESID 10 (K): N 114.594 114.594 119.025 -4.431 RESID 10 (K): HA 4.164 4.164 4.119 0.045 RESID 10 (K): C 178.099 178.099 178.091 0.008 RESID 10 (K): CA 57.840 57.840 58.451 -0.611 RESID 10 (K): CB 32.469 32.469 32.338 0.131 RESID 10 (K): H 7.554 7.554 8.158 -0.604 RESID 11 (L): N 119.662 119.662 118.952 0.710 RESID 11 (L): HA 4.078 4.078 4.134 -0.056 RESID 11 (L): C 177.930 177.930 178.409 -0.479 RESID 11 (L): CA 56.556 56.556 56.433 0.123 RESID 11 (L): CB 43.088 43.088 41.887 1.201 RESID 11 (L): H 7.814 7.814 7.331 0.483 RESID 12 (I): N 117.945 117.945 120.332 -2.387 RESID 12 (I): HA 3.692 3.692 3.891 -0.199 RESID 12 (I): CA 67.629 67.629 66.003 1.626 RESID 12 (I): CB 36.410 36.410 34.751 1.659 RESID 12 (I): H 7.426 7.426 7.592 -0.166 RESID 13 (P): HA 4.403 4.403 4.296 0.107 RESID 13 (P): C 179.030 179.030 178.671 0.359 RESID 13 (P): CA 65.244 65.244 65.125 0.119 RESID 13 (P): CB 30.809 30.809 31.025 -0.216 RESID 14 (K): N 117.855 117.855 117.958 -0.103 RESID 14 (K): HA 4.145 4.145 4.062 0.083 RESID 14 (K): C 178.565 178.565 178.265 0.300 RESID 14 (K): CA 59.433 59.433 58.784 0.649 RESID 14 (K): CB 32.925 32.925 31.926 0.999 RESID 14 (K): H 6.685 6.685 7.514 -0.829 RESID 15 (L): N 118.008 118.008 116.980 1.028 RESID 15 (L): HA 4.003 4.003 4.362 -0.359 RESID 15 (L): C 178.662 178.662 178.888 -0.226 RESID 15 (L): CA 57.712 57.712 56.431 1.281 RESID 15 (L): CB 41.999 41.999 42.250 -0.251 RESID 15 (L): H 8.148 8.148 7.439 0.709 RESID 16 (G): N 103.895 103.895 108.400 -4.505 RESID 16 (G): C 176.838 176.838 175.484 1.354 RESID 16 (G): CA 47.365 47.365 47.014 0.351 RESID 16 (G): H 8.104 8.104 7.688 0.416 RESID 17 (E): N 121.655 121.655 121.190 0.465 RESID 17 (E): HA 4.133 4.133 4.057 0.076 RESID 17 (E): C 179.007 179.007 177.395 1.612 RESID 17 (E): CA 58.811 58.811 59.058 -0.247 RESID 17 (E): CB 29.133 29.133 29.740 -0.607 RESID 17 (E): H 7.817 7.817 7.663 0.154 RESID 18 (L): N 117.834 117.834 116.802 1.032 RESID 18 (L): HA 4.118 4.118 4.253 -0.135 RESID 18 (L): C 177.658 177.658 177.989 -0.331 RESID 18 (L): CA 57.029 57.029 55.666 1.363 RESID 18 (L): CB 41.670 41.670 42.009 -0.339 RESID 18 (L): H 7.389 7.389 7.582 -0.193 RESID 19 (L): N 113.694 113.694 116.840 -3.146 RESID 19 (L): HA 4.162 4.162 4.191 -0.029 RESID 19 (L): C 178.123 178.123 178.524 -0.401 RESID 19 (L): CA 55.852 55.852 55.857 -0.005 RESID 19 (L): CB 42.220 42.220 42.066 0.153 RESID 19 (L): H 7.269 7.269 7.120 0.149 RESID 20 (V): N 112.778 112.778 113.381 -0.603 RESID 20 (V): HA 4.443 4.443 4.004 0.439 RESID 20 (V): C 177.021 177.021 176.884 0.137 RESID 20 (V): CA 61.855 61.855 64.661 -2.806 RESID 20 (V): CB 32.778 32.778 31.829 0.949 RESID 20 (V): H 7.356 7.356 8.154 -0.798 RESID 21 (G): N 108.962 108.962 108.688 0.274 RESID 21 (G): C 173.813 173.813 174.489 -0.676 RESID 21 (G): CA 45.046 45.046 45.074 -0.028 RESID 21 (G): H 7.925 7.925 8.130 -0.205 RESID 22 (E): N 120.607 120.607 123.708 -3.101 RESID 22 (E): HA 4.278 4.278 4.364 -0.086 RESID 22 (E): C 175.869 175.869 175.568 0.301 RESID 22 (E): CA 56.030 56.030 56.638 -0.608 RESID 22 (E): CB 28.681 28.681 28.445 0.236 RESID 22 (E): H 8.300 8.300 8.480 -0.180 RESID 23 (Y): N 120.738 120.738 119.704 1.034 RESID 23 (Y): HA 4.557 4.557 5.024 -0.467 RESID 23 (Y): C 175.264 175.264 174.004 1.260 RESID 23 (Y): CA 57.561 57.561 56.795 0.766 RESID 23 (Y): CB 39.246 39.246 39.968 -0.722 RESID 23 (Y): H 7.756 7.756 7.820 -0.064 RESID 24 (K): N 122.095 122.095 123.468 -1.373 RESID 24 (K): HA 4.183 4.183 4.516 -0.333 RESID 24 (K): C 175.742 175.742 174.873 0.869 RESID 24 (K): CA 56.118 56.118 55.621 0.497 RESID 24 (K): CB 30.719 30.719 30.748 -0.029 RESID 24 (K): H 8.692 8.692 8.725 -0.032 RESID 25 (L): N 121.123 121.123 121.498 -0.375 RESID 25 (L): HA 4.492 4.492 4.650 -0.158 RESID 25 (L): C 177.487 177.487 175.960 1.527 RESID 25 (L): CA 54.334 54.334 53.498 0.836 RESID 25 (L): CB 43.758 43.758 45.137 -1.379 RESID 25 (L): H 8.088 8.088 7.577 0.511 RESID 26 (H): N 122.993 122.993 119.305 3.688 RESID 26 (H): HA 4.501 4.501 4.591 -0.090 RESID 26 (H): C 176.716 176.716 175.762 0.954 RESID 26 (H): CA 57.197 57.197 56.498 0.699 RESID 26 (H): CB 31.357 31.357 30.916 0.441 RESID 26 (H): H 8.882 8.882 8.539 0.343 RESID 27 (K): N 124.894 124.894 121.458 3.436 RESID 27 (K): HA 3.948 3.948 4.247 -0.299 RESID 27 (K): C 178.873 178.873 179.035 -0.162 RESID 27 (K): CA 60.011 60.011 59.283 0.728 RESID 27 (K): CB 32.442 32.442 32.477 -0.035 RESID 27 (K): H 8.699 8.699 7.794 0.905 RESID 28 (G): N 111.258 111.258 107.537 3.721 RESID 28 (G): C 176.131 176.131 176.124 0.007 RESID 28 (G): CA 46.490 46.490 46.894 -0.404 RESID 28 (G): H 9.814 9.814 8.197 1.617 RESID 29 (V): N 122.719 122.719 121.614 1.105 RESID 29 (V): HA 3.892 3.892 3.582 0.310 RESID 29 (V): C 177.628 177.628 177.501 0.127 RESID 29 (V): CA 65.520 65.520 65.715 -0.195 RESID 29 (V): CB 31.742 31.742 31.122 0.620 RESID 29 (V): H 7.431 7.431 7.816 -0.385 RESID 30 (K): N 119.791 119.791 118.939 0.852 RESID 30 (K): HA 3.635 3.635 3.846 -0.211 RESID 30 (K): C 177.666 177.666 178.496 -0.830 RESID 30 (K): CA 61.024 61.024 59.474 1.550 RESID 30 (K): CB 32.405 32.405 31.922 0.483 RESID 30 (K): H 8.255 8.255 8.194 0.061 RESID 31 (K): N 117.918 117.918 116.715 1.203 RESID 31 (K): HA 4.116 4.116 4.101 0.015 RESID 31 (K): C 177.784 177.784 178.456 -0.672 RESID 31 (K): CA 58.703 58.703 59.337 -0.634 RESID 31 (K): CB 31.845 31.845 31.530 0.315 RESID 31 (K): H 7.689 7.689 7.928 -0.239 RESID 32 (N): N 116.347 116.347 118.405 -2.058 RESID 32 (N): HA 4.520 4.520 4.234 0.286 RESID 32 (N): C 177.764 177.764 177.024 0.740 RESID 32 (N): CA 56.315 56.315 55.409 0.906 RESID 32 (N): CB 38.632 38.632 38.633 -0.001 RESID 32 (N): H 7.556 7.556 7.509 0.047 RESID 33 (I): N 120.592 120.592 120.242 0.350 RESID 33 (I): HA 3.282 3.282 3.631 -0.349 RESID 33 (I): C 177.074 177.074 177.858 -0.784 RESID 33 (I): CA 65.888 65.888 64.101 1.787 RESID 33 (I): CB 37.178 37.178 36.880 0.298 RESID 33 (I): H 8.236 8.236 7.533 0.703 RESID 34 (E): N 120.595 120.595 119.262 1.333 RESID 34 (E): HA 3.788 3.788 3.873 -0.085 RESID 34 (E): C 179.739 179.739 178.971 0.768 RESID 34 (E): CA 60.239 60.239 59.721 0.518 RESID 34 (E): CB 29.845 29.845 28.839 1.006 RESID 34 (E): H 8.551 8.551 8.690 -0.139 RESID 35 (D): N 120.600 120.600 119.979 0.621 RESID 35 (D): HA 4.412 4.412 4.552 -0.140 RESID 35 (D): C 178.681 178.681 178.428 0.253 RESID 35 (D): CA 57.462 57.462 56.744 0.718 RESID 35 (D): CB 39.750 39.750 40.711 -0.961 RESID 35 (D): H 8.670 8.670 7.686 0.984 RESID 36 (L): N 123.004 123.004 121.262 1.742 RESID 36 (L): HA 4.095 4.095 4.589 -0.494 RESID 36 (L): C 178.035 178.035 179.104 -1.069 RESID 36 (L): CA 58.028 58.028 57.721 0.307 RESID 36 (L): CB 41.876 41.876 42.388 -0.512 RESID 36 (L): H 8.166 8.166 7.737 0.429 RESID 37 (L): N 120.178 120.178 120.478 -0.300 RESID 37 (L): HA 3.856 3.856 4.036 -0.180 RESID 37 (L): C 178.128 178.128 178.095 0.033 RESID 37 (L): CA 58.675 58.675 57.878 0.797 RESID 37 (L): CB 42.155 42.155 41.571 0.584 RESID 37 (L): H 8.736 8.736 8.279 0.457 RESID 38 (K): N 118.110 118.110 119.316 -1.206 RESID 38 (K): HA 3.933 3.933 3.908 0.025 RESID 38 (K): C 179.533 179.533 178.932 0.601 RESID 38 (K): CA 60.273 60.273 59.919 0.354 RESID 38 (K): CB 32.277 32.277 32.260 0.017 RESID 38 (K): H 7.770 7.770 7.761 0.009 RESID 39 (E): N 119.265 119.265 119.518 -0.253 RESID 39 (E): HA 4.302 4.302 4.121 0.181 RESID 39 (E): C 179.720 179.720 179.003 0.717 RESID 39 (E): CA 58.758 58.758 59.233 -0.475 RESID 39 (E): CB 29.590 29.590 29.735 -0.145 RESID 39 (E): H 7.709 7.709 7.583 0.126 RESID 40 (L): N 119.007 119.007 119.975 -0.968 RESID 40 (L): HA 4.050 4.050 4.202 -0.152 RESID 40 (L): C 179.690 179.690 179.071 0.619 RESID 40 (L): CA 57.651 57.651 57.207 0.444 RESID 40 (L): CB 41.685 41.685 40.824 0.861 RESID 40 (L): H 8.851 8.851 8.137 0.714 RESID 41 (K): N 120.500 120.500 118.445 2.055 RESID 41 (K): HA 3.952 3.952 4.088 -0.136 RESID 41 (K): C 180.223 180.223 178.947 1.276 RESID 41 (K): CA 60.891 60.891 59.759 1.132 RESID 41 (K): CB 32.067 32.067 32.146 -0.079 RESID 41 (K): H 8.482 8.482 8.417 0.065 RESID 42 (T): N 119.555 119.555 112.217 7.338 RESID 42 (T): HA 4.000 4.000 4.182 -0.182 RESID 42 (T): C 176.633 176.633 176.652 -0.019 RESID 42 (T): CA 66.574 66.574 65.397 1.177 RESID 42 (T): CB 67.924 67.924 68.900 -0.976 RESID 42 (T): H 7.863 7.863 7.415 0.448 RESID 43 (M): N 122.839 122.839 121.695 1.144 RESID 43 (M): HA 4.022 4.022 4.017 0.005 RESID 43 (M): C 177.290 177.290 177.920 -0.630 RESID 43 (M): CA 59.731 59.731 60.391 -0.660 RESID 43 (M): CB 33.610 33.610 32.379 1.231 RESID 43 (M): H 8.714 8.714 8.013 0.701 RESID 44 (N): N 118.049 118.049 117.672 0.377 RESID 44 (N): HA 4.374 4.374 4.275 0.099 RESID 44 (N): C 176.297 176.297 177.264 -0.967 RESID 44 (N): CA 56.894 56.894 56.478 0.416 RESID 44 (N): CB 39.406 39.406 38.873 0.533 RESID 44 (N): H 8.988 8.988 8.366 0.622 RESID 45 (A): N 119.260 119.260 121.518 -2.258 RESID 45 (A): HA 4.066 4.066 4.194 -0.128 RESID 45 (A): C 180.476 180.476 179.197 1.279 RESID 45 (A): CA 55.268 55.268 54.377 0.891 RESID 45 (A): CB 17.688 17.688 18.341 -0.653 RESID 45 (A): H 7.675 7.675 7.475 0.200 RESID 46 (A): N 121.126 121.126 123.425 -2.299 RESID 46 (A): HA 4.116 4.116 4.253 -0.137 RESID 46 (A): C 179.314 179.314 179.195 0.119 RESID 46 (A): CA 54.986 54.986 55.057 -0.071 RESID 46 (A): CB 18.222 18.222 18.791 -0.569 RESID 46 (A): H 7.872 7.872 7.864 0.008 RESID 47 (L): N 119.328 119.328 115.991 3.337 RESID 47 (L): HA 4.191 4.191 3.845 0.346 RESID 47 (L): C 180.403 180.403 178.254 2.149 RESID 47 (L): CA 58.046 58.046 58.116 -0.070 RESID 47 (L): CB 41.950 41.950 41.415 0.535 RESID 47 (L): H 8.529 8.529 7.801 0.728 RESID 48 (I): N 121.653 121.653 118.118 3.535 RESID 48 (I): HA 3.702 3.702 3.695 0.007 RESID 48 (I): C 178.730 178.730 178.376 0.354 RESID 48 (I): CA 64.910 64.910 64.859 0.051 RESID 48 (I): CB 37.912 37.912 37.550 0.362 RESID 48 (I): H 8.386 8.386 7.146 1.240 RESID 49 (K): N 119.896 119.896 119.566 0.330 RESID 49 (K): HA 4.043 4.043 4.115 -0.072 RESID 49 (K): C 179.999 179.999 179.021 0.978 RESID 49 (K): CA 59.057 59.057 59.431 -0.374 RESID 49 (K): CB 31.961 31.961 32.622 -0.661 RESID 49 (K): H 7.456 7.456 7.450 0.006 RESID 50 (I): N 119.964 119.964 114.903 5.061 RESID 50 (I): HA 3.736 3.736 4.093 -0.357 RESID 50 (I): C 177.960 177.960 177.455 0.505 RESID 50 (I): CA 64.349 64.349 63.958 0.391 RESID 50 (I): CB 38.132 38.132 37.713 0.419 RESID 50 (I): H 8.154 8.154 8.530 -0.376 RESID 51 (G): N 106.709 106.709 107.662 -0.953 RESID 51 (G): C 174.461 174.461 174.880 -0.419 RESID 51 (G): CA 45.909 45.909 45.456 0.452 RESID 51 (G): H 7.932 7.932 7.707 0.225 RESID 52 (E): N 118.736 118.736 119.567 -0.831 RESID 52 (E): HA 4.320 4.320 4.193 0.127 RESID 52 (E): C 176.789 176.789 177.231 -0.442 RESID 52 (E): CA 56.274 56.274 57.519 -1.245 RESID 52 (E): CB 30.112 30.112 30.115 -0.003 RESID 52 (E): H 7.597 7.597 7.488 0.109 RESID 53 (V): N 122.982 122.982 118.785 4.197 RESID 53 (V): HA 4.261 4.261 4.138 0.123 RESID 53 (V): CA 60.385 60.385 59.111 1.274 RESID 53 (V): CB 32.822 32.822 30.685 2.137 RESID 53 (V): H 7.511 7.511 7.426 0.085 RESID 54 (P): HA 4.645 4.645 4.785 -0.140 RESID 54 (P): CA 61.578 61.578 61.546 0.032 RESID 54 (P): CB 31.535 31.535 31.032 0.503 RESID 55 (P): HA 4.191 4.191 4.328 -0.137 RESID 55 (P): C 178.258 178.258 176.836 1.422 RESID 55 (P): CA 65.428 65.428 64.311 1.117 RESID 55 (P): CB 31.846 31.846 31.993 -0.147 RESID 56 (D): N 114.117 114.117 116.438 -2.321 RESID 56 (D): HA 4.491 4.491 4.507 -0.016 RESID 56 (D): C 176.696 176.696 177.592 -0.896 RESID 56 (D): CA 55.138 55.138 55.897 -0.759 RESID 56 (D): CB 39.726 39.726 40.959 -1.233 RESID 56 (D): H 8.489 8.489 8.323 0.166 RESID 57 (Q): N 117.641 117.641 116.621 1.020 RESID 57 (Q): HA 4.374 4.374 4.377 -0.003 RESID 57 (Q): C 175.765 175.765 177.018 -1.253 RESID 57 (Q): CA 55.290 55.290 55.403 -0.113 RESID 57 (Q): CB 29.646 29.646 29.952 -0.306 RESID 57 (Q): H 8.206 8.206 7.518 0.688 RESID 58 (L): N 122.141 122.141 122.499 -0.358 RESID 58 (L): HA 4.450 4.450 4.132 0.318 RESID 58 (L): C 176.849 176.849 176.246 0.603 RESID 58 (L): CA 54.995 54.995 55.673 -0.678 RESID 58 (L): CB 43.231 43.231 41.903 1.328 RESID 58 (L): H 7.152 7.152 7.663 -0.511 RESID 59 (D): N 125.643 125.643 121.858 3.785 RESID 59 (D): HA 4.719 4.719 4.782 -0.063 RESID 59 (D): C 177.249 177.249 176.769 0.480 RESID 59 (D): CA 53.403 53.403 52.431 0.972 RESID 59 (D): CB 42.232 42.232 42.538 -0.306 RESID 59 (D): H 9.312 9.312 8.123 1.189 RESID 60 (S): N 116.550 116.550 114.180 2.370 RESID 60 (S): HA 4.124 4.124 4.222 -0.098 RESID 60 (S): C 176.840 176.840 176.491 0.349 RESID 60 (S): CA 61.722 61.722 61.537 0.185 RESID 60 (S): CB 62.815 62.815 63.094 -0.279 RESID 60 (S): H 8.647 8.647 8.589 0.058 RESID 61 (Q): N 121.394 121.394 120.228 1.166 RESID 61 (Q): HA 4.131 4.131 4.207 -0.076 RESID 61 (Q): C 178.629 178.629 177.680 0.949 RESID 61 (Q): CA 58.753 58.753 58.484 0.269 RESID 61 (Q): CB 28.253 28.253 28.741 -0.488 RESID 61 (Q): H 8.453 8.453 7.828 0.625 RESID 62 (D): N 122.187 122.187 120.246 1.941 RESID 62 (D): HA 4.619 4.619 4.541 0.078 RESID 62 (D): C 178.318 178.318 178.476 -0.158 RESID 62 (D): CA 57.462 57.462 57.440 0.022 RESID 62 (D): CB 41.036 41.036 40.872 0.164 RESID 62 (D): H 8.311 8.311 8.257 0.054 RESID 63 (K): N 120.325 120.325 118.283 2.042 RESID 63 (K): HA 4.009 4.009 4.122 -0.113 RESID 63 (K): C 178.765 178.765 179.273 -0.508 RESID 63 (K): CA 59.753 59.753 58.534 1.219 RESID 63 (K): CB 32.453 32.453 32.087 0.367 RESID 63 (K): H 7.923 7.923 7.638 0.285 RESID 64 (L): N 119.491 119.491 119.737 -0.246 RESID 64 (L): HA 4.226 4.226 4.147 0.079 RESID 64 (L): C 179.526 179.526 178.719 0.807 RESID 64 (L): CA 57.798 57.798 58.042 -0.244 RESID 64 (L): CB 41.775 41.775 41.724 0.051 RESID 64 (L): H 7.820 7.820 7.346 0.474 RESID 65 (W): N 120.674 120.674 121.778 -1.104 RESID 65 (W): HA 4.308 4.308 4.212 0.096 RESID 65 (W): C 177.379 177.379 177.551 -0.172 RESID 65 (W): CA 61.802 61.802 60.052 1.750 RESID 65 (W): CB 28.411 28.411 28.752 -0.341 RESID 65 (W): H 8.196 8.196 7.851 0.345 RESID 66 (A): N 120.606 120.606 119.648 0.958 RESID 66 (A): HA 3.709 3.709 3.533 0.176 RESID 66 (A): C 180.376 180.376 179.128 1.248 RESID 66 (A): CA 55.564 55.564 55.270 0.294 RESID 66 (A): CB 17.654 17.654 17.782 -0.128 RESID 66 (A): H 8.305 8.305 7.725 0.580 RESID 67 (D): N 119.175 119.175 117.990 1.185 RESID 67 (D): HA 4.450 4.450 4.392 0.058 RESID 67 (D): C 178.757 178.757 178.144 0.613 RESID 67 (D): CA 57.492 57.492 56.886 0.606 RESID 67 (D): CB 40.154 40.154 40.846 -0.693 RESID 67 (D): H 7.945 7.945 7.529 0.416 RESID 68 (E): N 122.322 122.322 119.650 2.672 RESID 68 (E): HA 4.015 4.015 4.233 -0.218 RESID 68 (E): C 180.055 180.055 179.359 0.696 RESID 68 (E): CA 60.110 60.110 59.494 0.616 RESID 68 (E): CB 29.647 29.647 29.842 -0.195 RESID 68 (E): H 8.168 8.168 7.808 0.360 RESID 69 (V): N 122.135 122.135 118.245 3.890 RESID 69 (V): HA 3.252 3.252 3.804 -0.552 RESID 69 (V): C 177.736 177.736 177.732 0.004 RESID 69 (V): CA 66.539 66.539 65.967 0.572 RESID 69 (V): CB 31.242 31.242 31.303 -0.061 RESID 69 (V): H 8.424 8.424 7.699 0.725 RESID 70 (R): N 121.373 121.373 119.680 1.693 RESID 70 (R): HA 3.692 3.692 4.025 -0.333 RESID 70 (R): C 179.117 179.117 178.898 0.219 RESID 70 (R): CA 60.165 60.165 59.024 1.141 RESID 70 (R): CB 29.654 29.654 29.862 -0.208 RESID 70 (R): H 7.916 7.916 7.428 0.488 RESID 71 (E): N 119.075 119.075 119.314 -0.239 RESID 71 (E): HA 4.063 4.063 4.036 0.027 RESID 71 (E): C 179.119 179.119 179.183 -0.064 RESID 71 (E): CA 59.687 59.687 59.013 0.674 RESID 71 (E): CB 29.270 29.270 28.711 0.559 RESID 71 (E): H 8.031 8.031 8.437 -0.406 RESID 72 (L): N 120.503 120.503 121.175 -0.672 RESID 72 (L): HA 4.057 4.057 4.145 -0.088 RESID 72 (L): C 178.734 178.734 178.896 -0.162 RESID 72 (L): CA 57.422 57.422 57.031 0.391 RESID 72 (L): CB 41.408 41.408 41.140 0.268 RESID 72 (L): H 8.175 8.175 7.632 0.543 RESID 73 (S): N 115.243 115.243 115.649 -0.406 RESID 73 (S): HA 3.824 3.824 4.074 -0.250 RESID 73 (S): C 175.697 175.697 176.348 -0.651 RESID 73 (S): CA 62.384 62.384 61.354 1.030 RESID 73 (S): CB 62.093 62.093 62.799 -0.706 RESID 73 (S): H 8.411 8.411 8.219 0.192 RESID 74 (Y): N 121.342 121.342 122.387 -1.045 RESID 74 (Y): HA 4.491 4.491 4.211 0.280 RESID 74 (Y): C 178.747 178.747 176.991 1.756 RESID 74 (Y): CA 60.435 60.435 61.153 -0.718 RESID 74 (Y): CB 37.507 37.507 38.523 -1.016 RESID 74 (Y): H 7.314 7.314 7.772 -0.458 RESID 75 (V): N 120.779 120.779 117.063 3.716 RESID 75 (V): HA 3.861 3.861 3.748 0.113 RESID 75 (V): C 179.788 179.788 177.881 1.907 RESID 75 (V): CA 66.048 66.048 64.232 1.816 RESID 75 (V): CB 31.714 31.714 31.398 0.316 RESID 75 (V): H 7.740 7.740 7.936 -0.196 RESID 76 (I): N 120.598 120.598 120.878 -0.280 RESID 76 (I): HA 3.700 3.700 3.666 0.034 RESID 76 (I): C 177.066 177.066 177.994 -0.928 RESID 76 (I): CA 65.919 65.919 64.757 1.162 RESID 76 (I): CB 37.385 37.385 37.374 0.011 RESID 76 (I): H 8.584 8.584 7.705 0.879 RESID 77 (E): N 120.468 120.468 120.402 0.066 RESID 77 (E): HA 3.649 3.649 3.878 -0.229 RESID 77 (E): C 177.502 177.502 178.269 -0.767 RESID 77 (E): CA 60.862 60.862 59.747 1.115 RESID 77 (E): CB 29.352 29.352 28.852 0.500 RESID 77 (E): H 8.445 8.445 7.819 0.626 RESID 78 (D): N 117.382 117.382 119.293 -1.911 RESID 78 (D): HA 4.391 4.391 4.362 0.029 RESID 78 (D): C 177.382 177.382 178.065 -0.683 RESID 78 (D): CA 57.495 57.495 56.954 0.541 RESID 78 (D): CB 41.935 41.935 40.739 1.196 RESID 78 (D): H 7.885 7.885 7.646 0.239 RESID 79 (A): N 120.171 120.171 121.697 -1.526 RESID 79 (A): HA 4.050 4.050 4.077 -0.027 RESID 79 (A): C 181.193 181.193 179.394 1.799 RESID 79 (A): CA 55.055 55.055 55.050 0.005 RESID 79 (A): CB 18.420 18.420 18.146 0.274 RESID 79 (A): H 7.754 7.754 8.001 -0.247 RESID 80 (V): N 119.541 119.541 111.650 7.891 RESID 80 (V): HA 3.677 3.677 4.056 -0.379 RESID 80 (V): C 177.096 177.096 177.687 -0.591 RESID 80 (V): CA 67.084 67.084 64.104 2.980 RESID 80 (V): CB 31.443 31.443 31.838 -0.395 RESID 80 (V): H 8.635 8.635 7.297 1.338 RESID 81 (D): N 121.140 121.140 121.577 -0.437 RESID 81 (D): HA 4.469 4.469 4.426 0.043 RESID 81 (D): C 179.569 179.569 178.385 1.184 RESID 81 (D): CA 57.929 57.929 57.008 0.921 RESID 81 (D): CB 39.935 39.935 40.764 -0.828 RESID 81 (D): H 8.575 8.575 8.587 -0.012 RESID 82 (K): N 118.159 118.159 119.736 -1.577 RESID 82 (K): HA 4.021 4.021 4.069 -0.048 RESID 82 (K): C 178.890 178.890 178.948 -0.058 RESID 82 (K): CA 59.067 59.067 58.505 0.562 RESID 82 (K): CB 32.587 32.587 32.216 0.371 RESID 82 (K): H 8.079 8.079 8.125 -0.046 RESID 83 (F): N 120.900 120.900 119.398 1.502 RESID 83 (F): HA 4.276 4.276 4.379 -0.103 RESID 83 (F): C 177.269 177.269 176.631 0.638 RESID 83 (F): CA 60.943 60.943 60.526 0.417 RESID 83 (F): CB 39.747 39.747 39.491 0.256 RESID 83 (F): H 8.015 8.015 7.595 0.420 RESID 84 (L): N 118.209 118.209 118.927 -0.718 RESID 84 (L): HA 3.942 3.942 4.085 -0.143 RESID 84 (L): C 178.774 178.774 177.780 0.994 RESID 84 (L): CA 57.170 57.170 56.184 0.986 RESID 84 (L): CB 42.193 42.193 40.884 1.309 RESID 84 (L): H 8.338 8.338 7.784 0.554 RESID 85 (V): N 116.078 116.078 120.142 -4.064 RESID 85 (V): HA 3.991 3.991 3.659 0.332 RESID 85 (V): C 177.252 177.252 177.092 0.160 RESID 85 (V): CA 64.180 64.180 65.553 -1.373 RESID 85 (V): CB 31.890 31.890 31.344 0.546 RESID 85 (V): H 7.447 7.447 7.143 0.304 RESID 86 (R): N 120.842 120.842 117.176 3.666 RESID 86 (R): HA 4.227 4.227 4.068 0.159 RESID 86 (R): C 177.520 177.520 179.079 -1.559 RESID 86 (R): CA 57.059 57.059 58.314 -1.255 RESID 86 (R): CB 30.263 30.263 29.927 0.336 RESID 86 (R): H 7.598 7.598 7.274 0.324 RESID 87 (V): N 119.293 119.293 117.118 2.175 RESID 87 (V): HA 3.825 3.825 3.826 -0.001 RESID 87 (V): C 176.121 176.121 177.717 -1.596 RESID 87 (V): CA 63.438 63.438 65.317 -1.879 RESID 87 (V): CB 31.772 31.772 31.153 0.619 RESID 87 (V): H 7.994 7.994 8.046 -0.052 RESID 88 (H): N 120.016 120.016 117.978 2.038 RESID 88 (H): HA 4.637 4.637 4.403 0.234 RESID 88 (H): C 175.639 175.639 176.185 -0.546 RESID 88 (H): CA 56.351 56.351 56.282 0.069 RESID 88 (H): CB 29.681 29.681 29.793 -0.112 RESID 88 (H): H 7.969 7.969 8.342 -0.373 RESID 89 (G): N 109.587 109.587 108.454 1.133 RESID 89 (G): C 173.730 173.730 174.211 -0.481 RESID 89 (G): CA 45.169 45.169 45.638 -0.469 RESID 89 (G): H 8.083 8.083 8.059 0.024 RESID 90 (V): N 118.224 118.224 119.506 -1.282 RESID 90 (V): HA 4.138 4.138 4.341 -0.203 RESID 90 (V): C 176.018 176.018 175.213 0.805 RESID 90 (V): CA 62.425 62.425 61.221 1.204 RESID 90 (V): CB 32.616 32.616 33.283 -0.667 RESID 90 (V): H 7.944 7.944 7.378 0.566 RESID 91 (E): N 124.313 124.313 127.486 -3.173 RESID 91 (E): HA 4.606 4.606 4.504 0.102 RESID 91 (E): CA 54.176 54.176 54.628 -0.452 RESID 91 (E): CB 29.760 29.760 29.119 0.641 RESID 91 (E): H 8.423 8.423 8.432 -0.009 RESID 92 (P): HA 4.337 4.337 4.410 -0.073 RESID 92 (P): C 176.504 176.504 175.626 0.878 RESID 92 (P): CA 63.372 63.372 63.202 0.170 RESID 92 (P): CB 32.167 32.167 32.109 0.058 RESID 93 (D): N 120.275 120.275 120.032 0.243 RESID 93 (D): HA 4.572 4.572 4.784 -0.212 RESID 93 (D): CA 53.970 53.970 53.714 0.256 RESID 93 (D): CB 41.515 41.515 44.784 -3.269 RESID 93 (D): H 8.286 8.286 8.161 0.125 RESID 94 (D): N 121.181 121.181 118.999 2.182 RESID 94 (D): HA 4.565 4.565 4.631 -0.066 RESID 94 (D): C 176.474 176.474 177.404 -0.930 RESID 94 (D): CA 54.373 54.373 55.327 -0.954 RESID 94 (D): CB 41.225 41.225 41.699 -0.474 RESID 94 (D): H 8.259 8.259 8.542 -0.283 RESID 95 (N): N 118.728 118.728 118.758 -0.030 RESID 95 (N): HA 4.694 4.694 4.722 -0.028 RESID 95 (N): C 176.272 176.272 177.240 -0.968 RESID 95 (N): CA 53.986 53.986 55.095 -1.109 RESID 95 (N): CB 38.729 38.729 38.036 0.693 RESID 95 (N): H 8.474 8.474 8.646 -0.172 RESID 96 (T): N 113.868 113.868 113.134 0.734 RESID 96 (T): HA 4.220 4.220 4.054 0.166 RESID 96 (T): C 175.107 175.107 175.987 -0.880 RESID 96 (T): CA 63.200 63.200 65.312 -2.112 RESID 96 (T): CB 69.475 69.475 68.120 1.355 RESID 96 (T): H 8.263 8.263 8.336 -0.073 RESID 97 (N): N 119.954 119.954 119.746 0.208 RESID 97 (N): HA 4.616 4.616 4.458 0.158 RESID 97 (N): C 176.275 176.275 176.292 -0.017 RESID 97 (N): CA 53.956 53.956 55.523 -1.567 RESID 97 (N): CB 38.692 38.692 38.702 -0.010 RESID 97 (N): H 8.431 8.431 7.680 0.751 RESID 98 (G): N 108.847 108.847 107.096 1.751 RESID 98 (G): C 175.533 175.533 175.387 0.146 RESID 98 (G): CA 46.011 46.011 46.080 -0.068 RESID 98 (G): H 8.338 8.338 8.306 0.032 RESID 99 (F): N 118.492 118.492 119.942 -1.450 RESID 99 (F): HA 4.248 4.248 4.114 0.134 RESID 99 (F): CA 60.959 60.959 59.687 1.272 RESID 99 (F): CB 38.159 38.159 39.066 -0.907 RESID 99 (F): H 8.370 8.370 8.448 -0.078 RESID 100 (K): N 120.987 120.987 120.036 0.951 RESID 100 (K): H 8.256 8.256 8.399 -0.143 RESID 101 (G): N 108.186 108.186 106.561 1.625 RESID 101 (G): C 177.075 177.075 176.122 0.953 RESID 101 (G): CA 46.902 46.902 46.322 0.580 RESID 101 (G): H 8.300 8.300 7.717 0.583 RESID 102 (L): N 121.439 121.439 123.815 -2.376 RESID 102 (L): HA 4.097 4.097 4.118 -0.021 RESID 102 (L): C 179.836 179.836 178.227 1.609 RESID 102 (L): CA 57.358 57.358 57.586 -0.228 RESID 102 (L): CB 41.770 41.770 41.978 -0.208 RESID 102 (L): H 7.777 7.777 8.173 -0.396 RESID 103 (M): N 122.290 122.290 117.456 4.834 RESID 103 (M): HA 4.220 4.220 3.986 0.234 RESID 103 (M): C 177.739 177.739 177.967 -0.228 RESID 103 (M): CA 58.739 58.739 58.038 0.701 RESID 103 (M): CB 31.895 31.895 31.834 0.061 RESID 103 (M): H 8.409 8.409 8.137 0.272 RESID 104 (K): N 119.750 119.750 117.941 1.809 RESID 104 (K): HA 4.067 4.067 4.071 -0.004 RESID 104 (K): C 179.301 179.301 179.552 -0.251 RESID 104 (K): CA 59.764 59.764 58.350 1.414 RESID 104 (K): CB 32.047 32.047 31.819 0.228 RESID 104 (K): H 7.916 7.916 7.409 0.507 RESID 105 (R): N 117.967 117.967 119.211 -1.244 RESID 105 (R): HA 4.026 4.026 4.088 -0.062 RESID 105 (R): C 178.777 178.777 178.581 0.196 RESID 105 (R): CA 59.364 59.364 59.817 -0.453 RESID 105 (R): CB 30.997 30.997 30.447 0.550 RESID 105 (R): H 7.719 7.719 8.234 -0.515 RESID 106 (T): N 117.211 117.211 112.504 4.707 RESID 106 (T): HA 4.301 4.301 4.140 0.161 RESID 106 (T): C 176.254 176.254 176.254 0.000 RESID 106 (T): CA 67.860 67.860 65.966 1.893 RESID 106 (T): CB 67.860 67.860 68.731 -0.871 RESID 106 (T): H 8.152 8.152 8.224 -0.072 RESID 107 (T): N 117.939 117.939 115.968 1.971 RESID 107 (T): HA 3.971 3.971 3.952 0.019 RESID 107 (T): C 176.780 176.780 176.247 0.533 RESID 107 (T): CA 66.822 66.822 65.934 0.888 RESID 107 (T): CB 68.818 68.818 68.641 0.177 RESID 107 (T): H 8.651 8.651 7.695 0.956 RESID 108 (K): N 120.867 120.867 120.121 0.746 RESID 108 (K): HA 4.022 4.022 4.039 -0.017 RESID 108 (K): C 179.045 179.045 179.273 -0.228 RESID 108 (K): CA 59.834 59.834 59.081 0.753 RESID 108 (K): CB 32.473 32.473 31.882 0.591 RESID 108 (K): H 7.694 7.694 7.591 0.103 RESID 109 (L): N 119.472 119.472 119.551 -0.079 RESID 109 (L): HA 4.321 4.321 4.209 0.112 RESID 109 (L): C 179.974 179.974 179.005 0.969 RESID 109 (L): CA 57.593 57.593 56.809 0.784 RESID 109 (L): CB 41.860 41.860 41.399 0.461 RESID 109 (L): H 7.559 7.559 7.736 -0.177 RESID 110 (L): N 121.832 121.832 119.464 2.368 RESID 110 (L): HA 4.191 4.191 4.055 0.136 RESID 110 (L): C 178.101 178.101 179.076 -0.975 RESID 110 (L): CA 57.892 57.892 57.897 -0.005 RESID 110 (L): CB 41.884 41.884 41.212 0.672 RESID 110 (L): H 8.567 8.567 8.064 0.503 RESID 111 (K): N 117.972 117.972 117.134 0.838 RESID 111 (K): HA 3.979 3.979 4.120 -0.141 RESID 111 (K): C 177.677 177.677 177.747 -0.070 RESID 111 (K): CA 58.785 58.785 58.023 0.763 RESID 111 (K): CB 32.209 32.209 32.107 0.102 RESID 111 (K): H 7.965 7.965 7.882 0.083 RESID 112 (K): N 115.433 115.433 118.277 -2.844 RESID 112 (K): HA 4.110 4.110 4.070 0.040 RESID 112 (K): C 178.270 178.270 178.107 0.163 RESID 112 (K): CA 58.951 58.951 58.385 0.567 RESID 112 (K): CB 32.791 32.791 32.676 0.115 RESID 112 (K): H 7.334 7.334 7.371 -0.037 RESID 113 (V): N 114.861 114.861 119.686 -4.825 RESID 113 (V): HA 3.831 3.831 3.823 0.008 RESID 113 (V): C 176.999 176.999 176.923 0.076 RESID 113 (V): CA 63.505 63.505 64.734 -1.229 RESID 113 (V): CB 32.287 32.287 32.206 0.081 RESID 113 (V): H 7.298 7.298 7.436 -0.138 RESID 114 (V): N 121.457 121.457 119.428 2.029 RESID 114 (V): HA 3.722 3.722 3.790 -0.068 RESID 114 (V): C 177.737 177.737 177.095 0.642 RESID 114 (V): CA 65.224 65.224 64.931 0.293 RESID 114 (V): CB 31.753 31.753 31.363 0.390 RESID 114 (V): H 7.855 7.855 7.617 0.238 RESID 115 (D): N 120.804 120.804 120.207 0.597 RESID 115 (D): HA 4.455 4.455 4.438 0.017 RESID 115 (D): C 177.380 177.380 177.567 -0.187 RESID 115 (D): CA 55.921 55.921 56.796 -0.875 RESID 115 (D): CB 40.372 40.372 40.968 -0.596 RESID 115 (D): H 8.311 8.311 8.514 -0.203 RESID 116 (K): N 119.582 119.582 117.961 1.621 RESID 116 (K): HA 4.095 4.095 4.342 -0.247 RESID 116 (K): C 177.077 177.077 178.721 -1.644 RESID 116 (K): CA 57.711 57.711 57.644 0.067 RESID 116 (K): CB 33.488 33.488 32.865 0.623 RESID 116 (K): H 7.639 7.639 8.002 -0.363 RESID 117 (H): N 115.246 115.246 117.184 -1.938 RESID 117 (H): HA 4.625 4.625 4.419 0.206 RESID 117 (H): C 175.497 175.497 176.594 -1.097 RESID 117 (H): CA 56.175 56.175 57.090 -0.915 RESID 117 (H): CB 30.475 30.475 30.469 0.006 RESID 117 (H): H 8.108 8.108 7.990 0.118 RESID 118 (G): N 109.944 109.944 107.723 2.221 RESID 118 (G): C 174.093 174.093 174.844 -0.751 RESID 118 (G): CA 46.064 46.064 45.568 0.496 RESID 118 (G): H 8.153 8.153 7.780 0.373 RESID 119 (I): N 118.468 118.468 122.141 -3.673 RESID 119 (I): HA 4.122 4.122 3.785 0.337 RESID 119 (I): C 174.777 174.777 174.954 -0.177 RESID 119 (I): CA 61.101 61.101 61.542 -0.441 RESID 119 (I): CB 38.631 38.631 35.492 3.139 RESID 119 (I): H 7.828 7.828 7.470 0.358 N HA C CA CB H RESID 5 (A): 1.084 -0.363 -0.293 1.354 -0.165 0.513 RESID 6 (G): -1.011 ----- -0.534 -1.187 ----- 0.580 RESID 7 (A): -0.277 0.086 0.060 -0.828 0.418 -0.047 RESID 8 (I): -0.847 0.016 -1.199 -0.955 -1.834 0.446 RESID 9 (A): -1.591 -0.128 1.441 0.385 -0.013 0.402 RESID 10 (K): -4.431 0.045 0.008 -0.611 0.131 -0.604 RESID 11 (L): 0.710 -0.056 -0.479 0.123 1.201 0.483 RESID 12 (I): -2.387 -0.199 ----- 1.626 1.659 -0.166 RESID 13 (P): ----- 0.107 0.359 0.119 -0.216 ----- RESID 14 (K): -0.103 0.083 0.300 0.649 0.999 -0.829 RESID 15 (L): 1.028 -0.359 -0.226 1.281 -0.251 0.709 RESID 16 (G): -4.505 ----- 1.354 0.351 ----- 0.416 RESID 17 (E): 0.465 0.076 1.612 -0.247 -0.607 0.154 RESID 18 (L): 1.032 -0.135 -0.331 1.363 -0.339 -0.193 RESID 19 (L): -3.146 -0.029 -0.401 -0.005 0.153 0.149 RESID 20 (V): -0.603 0.439 0.137 -2.806 0.949 -0.798 RESID 21 (G): 0.274 ----- -0.676 -0.028 ----- -0.205 RESID 22 (E): -3.101 -0.086 0.301 -0.608 0.236 -0.180 RESID 23 (Y): 1.034 -0.467 1.260 0.766 -0.722 -0.064 RESID 24 (K): -1.373 -0.333 0.869 0.497 -0.029 -0.032 RESID 25 (L): -0.375 -0.158 1.527 0.836 -1.379 0.511 RESID 26 (H): 3.688 -0.090 0.954 0.699 0.441 0.343 RESID 27 (K): 3.436 -0.299 -0.162 0.728 -0.035 0.905 RESID 28 (G): 3.721 ----- 0.007 -0.404 ----- 1.617 RESID 29 (V): 1.105 0.310 0.127 -0.195 0.620 -0.385 RESID 30 (K): 0.852 -0.211 -0.830 1.550 0.483 0.061 RESID 31 (K): 1.203 0.015 -0.672 -0.634 0.315 -0.239 RESID 32 (N): -2.058 0.286 0.740 0.906 -0.001 0.047 RESID 33 (I): 0.350 -0.349 -0.784 1.787 0.298 0.703 RESID 34 (E): 1.333 -0.085 0.768 0.518 1.006 -0.139 RESID 35 (D): 0.621 -0.140 0.253 0.718 -0.961 0.984 RESID 36 (L): 1.742 -0.494 -1.069 0.307 -0.512 0.429 RESID 37 (L): -0.300 -0.180 0.033 0.797 0.584 0.457 RESID 38 (K): -1.206 0.025 0.601 0.354 0.017 0.009 RESID 39 (E): -0.253 0.181 0.717 -0.475 -0.145 0.126 RESID 40 (L): -0.968 -0.152 0.619 0.444 0.861 0.714 RESID 41 (K): 2.055 -0.136 1.276 1.132 -0.079 0.065 RESID 42 (T): 7.338 -0.182 -0.019 1.177 -0.976 0.448 RESID 43 (M): 1.144 0.005 -0.630 -0.660 1.231 0.701 RESID 44 (N): 0.377 0.099 -0.967 0.416 0.533 0.622 RESID 45 (A): -2.258 -0.128 1.279 0.891 -0.653 0.200 RESID 46 (A): -2.299 -0.137 0.119 -0.071 -0.569 0.008 RESID 47 (L): 3.337 0.346 2.149 -0.070 0.535 0.728 RESID 48 (I): 3.535 0.007 0.354 0.051 0.362 1.240 RESID 49 (K): 0.330 -0.072 0.978 -0.374 -0.661 0.006 RESID 50 (I): 5.061 -0.357 0.505 0.391 0.419 -0.376 RESID 51 (G): -0.953 ----- -0.419 0.452 ----- 0.225 RESID 52 (E): -0.831 0.127 -0.442 -1.245 -0.003 0.109 RESID 53 (V): 4.197 0.123 ----- 1.274 2.137 0.085 RESID 54 (P): ----- -0.140 ----- 0.032 0.503 ----- RESID 55 (P): ----- -0.137 1.422 1.117 -0.147 ----- RESID 56 (D): -2.321 -0.016 -0.896 -0.759 -1.233 0.166 RESID 57 (Q): 1.020 -0.003 -1.253 -0.113 -0.306 0.688 RESID 58 (L): -0.358 0.318 0.603 -0.678 1.328 -0.511 RESID 59 (D): 3.785 -0.063 0.480 0.972 -0.306 1.189 RESID 60 (S): 2.370 -0.098 0.349 0.185 -0.279 0.058 RESID 61 (Q): 1.166 -0.076 0.949 0.269 -0.488 0.625 RESID 62 (D): 1.941 0.078 -0.158 0.022 0.164 0.054 RESID 63 (K): 2.042 -0.113 -0.508 1.219 0.367 0.285 RESID 64 (L): -0.246 0.079 0.807 -0.244 0.051 0.474 RESID 65 (W): -1.104 0.096 -0.172 1.750 -0.341 0.345 RESID 66 (A): 0.958 0.176 1.248 0.294 -0.128 0.580 RESID 67 (D): 1.185 0.058 0.613 0.606 -0.693 0.416 RESID 68 (E): 2.672 -0.218 0.696 0.616 -0.195 0.360 RESID 69 (V): 3.890 -0.552 0.004 0.572 -0.061 0.725 RESID 70 (R): 1.693 -0.333 0.219 1.141 -0.208 0.488 RESID 71 (E): -0.239 0.027 -0.064 0.674 0.559 -0.406 RESID 72 (L): -0.672 -0.088 -0.162 0.391 0.268 0.543 RESID 73 (S): -0.406 -0.250 -0.651 1.030 -0.706 0.192 RESID 74 (Y): -1.045 0.280 1.756 -0.718 -1.016 -0.458 RESID 75 (V): 3.716 0.113 1.907 1.816 0.316 -0.196 RESID 76 (I): -0.280 0.034 -0.928 1.162 0.011 0.879 RESID 77 (E): 0.066 -0.229 -0.767 1.115 0.500 0.626 RESID 78 (D): -1.911 0.029 -0.683 0.541 1.196 0.239 RESID 79 (A): -1.526 -0.027 1.799 0.005 0.274 -0.247 RESID 80 (V): 7.891 -0.379 -0.591 2.980 -0.395 1.338 RESID 81 (D): -0.437 0.043 1.184 0.921 -0.828 -0.012 RESID 82 (K): -1.577 -0.048 -0.058 0.562 0.371 -0.046 RESID 83 (F): 1.502 -0.103 0.638 0.417 0.256 0.420 RESID 84 (L): -0.718 -0.143 0.994 0.986 1.309 0.554 RESID 85 (V): -4.064 0.332 0.160 -1.373 0.546 0.304 RESID 86 (R): 3.666 0.159 -1.559 -1.255 0.336 0.324 RESID 87 (V): 2.175 -0.001 -1.596 -1.879 0.619 -0.052 RESID 88 (H): 2.038 0.234 -0.546 0.069 -0.112 -0.373 RESID 89 (G): 1.133 ----- -0.481 -0.469 ----- 0.024 RESID 90 (V): -1.282 -0.203 0.805 1.204 -0.667 0.566 RESID 91 (E): -3.173 0.102 ----- -0.452 0.641 -0.009 RESID 92 (P): ----- -0.073 0.878 0.170 0.058 ----- RESID 93 (D): 0.243 -0.212 ----- 0.256 -3.269 0.125 RESID 94 (D): 2.182 -0.066 -0.930 -0.954 -0.474 -0.283 RESID 95 (N): -0.030 -0.028 -0.968 -1.109 0.693 -0.172 RESID 96 (T): 0.734 0.166 -0.880 -2.112 1.355 -0.073 RESID 97 (N): 0.208 0.158 -0.017 -1.567 -0.010 0.751 RESID 98 (G): 1.751 ----- 0.146 -0.068 ----- 0.032 RESID 99 (F): -1.450 0.134 ----- 1.272 -0.907 -0.078 RESID 100 (K): 0.951 ----- ----- ----- ----- -0.143 RESID 101 (G): 1.625 ----- 0.953 0.580 ----- 0.583 RESID 102 (L): -2.376 -0.021 1.609 -0.228 -0.208 -0.396 RESID 103 (M): 4.834 0.234 -0.228 0.701 0.061 0.272 RESID 104 (K): 1.809 -0.004 -0.251 1.414 0.228 0.507 RESID 105 (R): -1.244 -0.062 0.196 -0.453 0.550 -0.515 RESID 106 (T): 4.707 0.161 0.000 1.893 -0.871 -0.072 RESID 107 (T): 1.971 0.019 0.533 0.888 0.177 0.956 RESID 108 (K): 0.746 -0.017 -0.228 0.753 0.591 0.103 RESID 109 (L): -0.079 0.112 0.969 0.784 0.461 -0.177 RESID 110 (L): 2.368 0.136 -0.975 -0.005 0.672 0.503 RESID 111 (K): 0.838 -0.141 -0.070 0.763 0.102 0.083 RESID 112 (K): -2.844 0.040 0.163 0.567 0.115 -0.037 RESID 113 (V): -4.825 0.008 0.076 -1.229 0.081 -0.138 RESID 114 (V): 2.029 -0.068 0.642 0.293 0.390 0.238 RESID 115 (D): 0.597 0.017 -0.187 -0.875 -0.596 -0.203 RESID 116 (K): 1.621 -0.247 -1.644 0.067 0.623 -0.363 RESID 117 (H): -1.938 0.206 -1.097 -0.915 0.006 0.118 RESID 118 (G): 2.221 ----- -0.751 0.496 ----- 0.373 RESID 119 (I): -3.673 0.337 -0.177 -0.441 3.139 0.358 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 111 Average Difference: -0.475 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 124 Average Difference: -0.008 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 109 Average Difference: -0.124 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 115 Average Difference: -0.242 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 106 Average Difference: -0.096 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 111 Average Difference: -0.211 +/- 0.443 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.537 0.212 RESID 4 (N): C 175.260 175.260 175.704 -0.444 RESID 4 (N): CA 53.831 53.831 54.642 -0.811 RESID 4 (N): CB 38.681 38.681 38.284 0.397 RESID 5 (A): N 123.648 123.648 121.311 2.337 RESID 5 (A): HA 4.290 4.290 4.595 -0.305 RESID 5 (A): C 178.256 178.256 178.326 -0.070 RESID 5 (A): CA 53.081 53.081 51.552 1.529 RESID 5 (A): CB 19.025 19.025 18.902 0.123 RESID 5 (A): H 8.520 8.520 8.095 0.425 RESID 6 (G): N 107.044 107.044 108.357 -1.313 RESID 6 (G): C 174.961 174.961 175.168 -0.207 RESID 6 (G): CA 45.830 45.830 47.319 -1.489 RESID 6 (G): H 8.350 8.350 7.910 0.440 RESID 7 (A): N 123.366 123.366 123.852 -0.486 RESID 7 (A): HA 4.216 4.216 4.107 0.109 RESID 7 (A): C 179.006 179.006 178.940 0.066 RESID 7 (A): CA 53.703 53.703 54.630 -0.927 RESID 7 (A): CB 18.844 18.844 18.428 0.416 RESID 7 (A): H 8.078 8.078 8.158 -0.080 RESID 8 (I): N 117.376 117.376 118.185 -0.809 RESID 8 (I): HA 3.780 3.780 3.775 0.005 RESID 8 (I): C 177.032 177.032 178.285 -1.253 RESID 8 (I): CA 63.158 63.158 63.935 -0.777 RESID 8 (I): CB 36.289 36.289 38.115 -1.826 RESID 8 (I): H 7.943 7.943 7.503 0.440 RESID 9 (A): N 121.414 121.414 123.814 -2.400 RESID 9 (A): HA 3.933 3.933 4.100 -0.167 RESID 9 (A): C 180.515 180.515 179.167 1.348 RESID 9 (A): CA 55.098 55.098 55.147 -0.049 RESID 9 (A): CB 18.161 18.161 18.344 -0.183 RESID 9 (A): H 8.062 8.062 7.825 0.237 RESID 10 (K): N 114.594 114.594 118.203 -3.609 RESID 10 (K): HA 4.164 4.164 4.088 0.076 RESID 10 (K): C 178.099 178.099 178.192 -0.093 RESID 10 (K): CA 57.840 57.840 58.620 -0.780 RESID 10 (K): CB 32.469 32.469 31.772 0.697 RESID 10 (K): H 7.554 7.554 8.222 -0.668 RESID 11 (L): N 119.662 119.662 119.008 0.654 RESID 11 (L): HA 4.078 4.078 4.196 -0.118 RESID 11 (L): C 177.930 177.930 178.037 -0.107 RESID 11 (L): CA 56.556 56.556 55.864 0.692 RESID 11 (L): CB 43.088 43.088 41.760 1.328 RESID 11 (L): H 7.814 7.814 7.379 0.435 RESID 12 (I): N 117.945 117.945 120.541 -2.596 RESID 12 (I): HA 3.692 3.692 3.875 -0.183 RESID 12 (I): CA 67.629 67.629 66.129 1.500 RESID 12 (I): CB 36.410 36.410 34.726 1.684 RESID 12 (I): H 7.426 7.426 7.816 -0.390 RESID 13 (P): HA 4.403 4.403 4.266 0.137 RESID 13 (P): C 179.030 179.030 178.589 0.441 RESID 13 (P): CA 65.244 65.244 65.145 0.099 RESID 13 (P): CB 30.809 30.809 31.069 -0.260 RESID 14 (K): N 117.855 117.855 118.307 -0.452 RESID 14 (K): HA 4.145 4.145 4.026 0.119 RESID 14 (K): C 178.565 178.565 178.317 0.248 RESID 14 (K): CA 59.433 59.433 59.424 0.009 RESID 14 (K): CB 32.925 32.925 32.012 0.913 RESID 14 (K): H 6.685 6.685 7.362 -0.677 RESID 15 (L): N 118.008 118.008 116.230 1.778 RESID 15 (L): HA 4.003 4.003 4.377 -0.374 RESID 15 (L): C 178.662 178.662 178.907 -0.245 RESID 15 (L): CA 57.712 57.712 56.340 1.372 RESID 15 (L): CB 41.999 41.999 42.330 -0.331 RESID 15 (L): H 8.148 8.148 7.484 0.664 RESID 16 (G): N 103.895 103.895 108.430 -4.535 RESID 16 (G): C 176.838 176.838 175.722 1.116 RESID 16 (G): CA 47.365 47.365 46.861 0.504 RESID 16 (G): H 8.104 8.104 7.654 0.450 RESID 17 (E): N 121.655 121.655 121.701 -0.046 RESID 17 (E): HA 4.133 4.133 4.080 0.053 RESID 17 (E): C 179.007 179.007 178.408 0.599 RESID 17 (E): CA 58.811 58.811 59.147 -0.336 RESID 17 (E): CB 29.133 29.133 29.452 -0.319 RESID 17 (E): H 7.817 7.817 7.764 0.053 RESID 18 (L): N 117.834 117.834 116.483 1.351 RESID 18 (L): HA 4.118 4.118 4.408 -0.290 RESID 18 (L): C 177.658 177.658 177.670 -0.012 RESID 18 (L): CA 57.029 57.029 55.703 1.326 RESID 18 (L): CB 41.670 41.670 41.660 0.010 RESID 18 (L): H 7.389 7.389 7.561 -0.172 RESID 19 (L): N 113.694 113.694 118.377 -4.683 RESID 19 (L): HA 4.162 4.162 4.280 -0.118 RESID 19 (L): C 178.123 178.123 178.503 -0.380 RESID 19 (L): CA 55.852 55.852 56.465 -0.613 RESID 19 (L): CB 42.220 42.220 42.060 0.160 RESID 19 (L): H 7.269 7.269 7.566 -0.297 RESID 20 (V): N 112.778 112.778 114.844 -2.066 RESID 20 (V): HA 4.443 4.443 4.138 0.305 RESID 20 (V): C 177.021 177.021 176.318 0.703 RESID 20 (V): CA 61.855 61.855 63.246 -1.391 RESID 20 (V): CB 32.778 32.778 32.250 0.528 RESID 20 (V): H 7.356 7.356 8.029 -0.673 RESID 21 (G): N 108.962 108.962 109.210 -0.248 RESID 21 (G): C 173.813 173.813 173.681 0.132 RESID 21 (G): CA 45.046 45.046 44.620 0.426 RESID 21 (G): H 7.925 7.925 8.229 -0.304 RESID 22 (E): N 120.607 120.607 122.437 -1.830 RESID 22 (E): HA 4.278 4.278 4.601 -0.323 RESID 22 (E): C 175.869 175.869 175.168 0.701 RESID 22 (E): CA 56.030 56.030 55.032 0.998 RESID 22 (E): CB 28.681 28.681 29.482 -0.801 RESID 22 (E): H 8.300 8.300 7.995 0.305 RESID 23 (Y): N 120.738 120.738 120.240 0.498 RESID 23 (Y): HA 4.557 4.557 5.106 -0.549 RESID 23 (Y): C 175.264 175.264 174.237 1.027 RESID 23 (Y): CA 57.561 57.561 56.967 0.594 RESID 23 (Y): CB 39.246 39.246 39.118 0.128 RESID 23 (Y): H 7.756 7.756 7.456 0.300 RESID 24 (K): N 122.095 122.095 122.382 -0.287 RESID 24 (K): HA 4.183 4.183 4.571 -0.388 RESID 24 (K): C 175.742 175.742 174.571 1.171 RESID 24 (K): CA 56.118 56.118 55.689 0.429 RESID 24 (K): CB 30.719 30.719 30.398 0.321 RESID 24 (K): H 8.692 8.692 8.564 0.128 RESID 25 (L): N 121.123 121.123 120.036 1.087 RESID 25 (L): HA 4.492 4.492 4.786 -0.294 RESID 25 (L): C 177.487 177.487 176.469 1.018 RESID 25 (L): CA 54.334 54.334 53.947 0.387 RESID 25 (L): CB 43.758 43.758 44.829 -1.071 RESID 25 (L): H 8.088 8.088 7.569 0.519 RESID 26 (H): N 122.993 122.993 118.394 4.599 RESID 26 (H): HA 4.501 4.501 4.773 -0.272 RESID 26 (H): C 176.716 176.716 176.268 0.448 RESID 26 (H): CA 57.197 57.197 54.960 2.237 RESID 26 (H): CB 31.357 31.357 30.650 0.707 RESID 26 (H): H 8.882 8.882 8.632 0.250 RESID 27 (K): N 124.894 124.894 119.708 5.186 RESID 27 (K): HA 3.948 3.948 4.322 -0.374 RESID 27 (K): C 178.873 178.873 178.665 0.208 RESID 27 (K): CA 60.011 60.011 59.151 0.860 RESID 27 (K): CB 32.442 32.442 32.506 -0.064 RESID 27 (K): H 8.699 8.699 8.513 0.186 RESID 28 (G): N 111.258 111.258 105.025 6.233 RESID 28 (G): C 176.131 176.131 175.185 0.946 RESID 28 (G): CA 46.490 46.490 46.409 0.081 RESID 28 (G): H 9.814 9.814 8.600 1.214 RESID 29 (V): N 122.719 122.719 121.184 1.535 RESID 29 (V): HA 3.892 3.892 3.748 0.144 RESID 29 (V): C 177.628 177.628 177.647 -0.019 RESID 29 (V): CA 65.520 65.520 65.338 0.182 RESID 29 (V): CB 31.742 31.742 32.025 -0.283 RESID 29 (V): H 7.431 7.431 7.252 0.179 RESID 30 (K): N 119.791 119.791 119.791 0.000 RESID 30 (K): HA 3.635 3.635 3.670 -0.035 RESID 30 (K): C 177.666 177.666 178.166 -0.500 RESID 30 (K): CA 61.024 61.024 59.339 1.685 RESID 30 (K): CB 32.405 32.405 31.505 0.900 RESID 30 (K): H 8.255 8.255 7.590 0.665 RESID 31 (K): N 117.918 117.918 118.496 -0.578 RESID 31 (K): HA 4.116 4.116 3.914 0.202 RESID 31 (K): C 177.784 177.784 178.597 -0.813 RESID 31 (K): CA 58.703 58.703 59.450 -0.747 RESID 31 (K): CB 31.845 31.845 32.137 -0.292 RESID 31 (K): H 7.689 7.689 7.644 0.045 RESID 32 (N): N 116.347 116.347 116.406 -0.059 RESID 32 (N): HA 4.520 4.520 4.239 0.281 RESID 32 (N): C 177.764 177.764 176.983 0.781 RESID 32 (N): CA 56.315 56.315 55.599 0.716 RESID 32 (N): CB 38.632 38.632 38.285 0.347 RESID 32 (N): H 7.556 7.556 7.927 -0.371 RESID 33 (I): N 120.592 120.592 120.141 0.451 RESID 33 (I): HA 3.282 3.282 3.657 -0.375 RESID 33 (I): C 177.074 177.074 177.401 -0.327 RESID 33 (I): CA 65.888 65.888 63.347 2.541 RESID 33 (I): CB 37.178 37.178 37.044 0.134 RESID 33 (I): H 8.236 8.236 7.591 0.645 RESID 34 (E): N 120.595 120.595 119.805 0.790 RESID 34 (E): HA 3.788 3.788 3.871 -0.083 RESID 34 (E): C 179.739 179.739 178.937 0.802 RESID 34 (E): CA 60.239 60.239 59.720 0.519 RESID 34 (E): CB 29.845 29.845 28.860 0.985 RESID 34 (E): H 8.551 8.551 8.279 0.272 RESID 35 (D): N 120.600 120.600 120.356 0.244 RESID 35 (D): HA 4.412 4.412 4.492 -0.080 RESID 35 (D): C 178.681 178.681 178.475 0.206 RESID 35 (D): CA 57.462 57.462 56.920 0.542 RESID 35 (D): CB 39.750 39.750 40.528 -0.778 RESID 35 (D): H 8.670 8.670 7.737 0.933 RESID 36 (L): N 123.004 123.004 121.148 1.856 RESID 36 (L): HA 4.095 4.095 4.486 -0.391 RESID 36 (L): C 178.035 178.035 179.212 -1.177 RESID 36 (L): CA 58.028 58.028 57.734 0.293 RESID 36 (L): CB 41.876 41.876 42.201 -0.325 RESID 36 (L): H 8.166 8.166 7.523 0.643 RESID 37 (L): N 120.178 120.178 120.217 -0.039 RESID 37 (L): HA 3.856 3.856 3.968 -0.112 RESID 37 (L): C 178.128 178.128 178.253 -0.125 RESID 37 (L): CA 58.675 58.675 58.055 0.620 RESID 37 (L): CB 42.155 42.155 41.377 0.778 RESID 37 (L): H 8.736 8.736 8.209 0.527 RESID 38 (K): N 118.110 118.110 119.169 -1.059 RESID 38 (K): HA 3.933 3.933 3.876 0.057 RESID 38 (K): C 179.533 179.533 179.195 0.338 RESID 38 (K): CA 60.273 60.273 60.283 -0.010 RESID 38 (K): CB 32.277 32.277 32.205 0.072 RESID 38 (K): H 7.770 7.770 7.725 0.045 RESID 39 (E): N 119.265 119.265 119.267 -0.002 RESID 39 (E): HA 4.302 4.302 4.131 0.171 RESID 39 (E): C 179.720 179.720 179.144 0.576 RESID 39 (E): CA 58.758 58.758 59.111 -0.353 RESID 39 (E): CB 29.590 29.590 29.702 -0.112 RESID 39 (E): H 7.709 7.709 7.545 0.164 RESID 40 (L): N 119.007 119.007 120.775 -1.768 RESID 40 (L): HA 4.050 4.050 3.994 0.056 RESID 40 (L): C 179.690 179.690 178.599 1.091 RESID 40 (L): CA 57.651 57.651 57.747 -0.096 RESID 40 (L): CB 41.685 41.685 40.853 0.832 RESID 40 (L): H 8.851 8.851 8.601 0.250 RESID 41 (K): N 120.500 120.500 118.403 2.097 RESID 41 (K): HA 3.952 3.952 3.999 -0.047 RESID 41 (K): C 180.223 180.223 178.839 1.384 RESID 41 (K): CA 60.891 60.891 60.006 0.885 RESID 41 (K): CB 32.067 32.067 32.122 -0.055 RESID 41 (K): H 8.482 8.482 8.497 -0.015 RESID 42 (T): N 119.555 119.555 111.379 8.176 RESID 42 (T): HA 4.000 4.000 4.194 -0.194 RESID 42 (T): C 176.633 176.633 176.635 -0.002 RESID 42 (T): CA 66.574 66.574 65.155 1.419 RESID 42 (T): CB 67.924 67.924 68.685 -0.761 RESID 42 (T): H 7.863 7.863 7.382 0.481 RESID 43 (M): N 122.839 122.839 121.960 0.879 RESID 43 (M): HA 4.022 4.022 4.096 -0.074 RESID 43 (M): C 177.290 177.290 178.124 -0.834 RESID 43 (M): CA 59.731 59.731 58.637 1.094 RESID 43 (M): CB 33.610 33.610 32.234 1.376 RESID 43 (M): H 8.714 8.714 7.936 0.778 RESID 44 (N): N 118.049 118.049 117.966 0.083 RESID 44 (N): HA 4.374 4.374 4.327 0.047 RESID 44 (N): C 176.297 176.297 177.446 -1.149 RESID 44 (N): CA 56.894 56.894 56.553 0.341 RESID 44 (N): CB 39.406 39.406 38.473 0.933 RESID 44 (N): H 8.988 8.988 8.281 0.707 RESID 45 (A): N 119.260 119.260 121.047 -1.787 RESID 45 (A): HA 4.066 4.066 4.203 -0.137 RESID 45 (A): C 180.476 180.476 179.240 1.236 RESID 45 (A): CA 55.268 55.268 54.367 0.901 RESID 45 (A): CB 17.688 17.688 18.247 -0.559 RESID 45 (A): H 7.675 7.675 7.404 0.271 RESID 46 (A): N 121.126 121.126 122.566 -1.440 RESID 46 (A): HA 4.116 4.116 4.039 0.077 RESID 46 (A): C 179.314 179.314 179.214 0.100 RESID 46 (A): CA 54.986 54.986 55.066 -0.080 RESID 46 (A): CB 18.222 18.222 18.299 -0.077 RESID 46 (A): H 7.872 7.872 7.916 -0.044 RESID 47 (L): N 119.328 119.328 116.303 3.025 RESID 47 (L): HA 4.191 4.191 3.895 0.296 RESID 47 (L): C 180.403 180.403 178.469 1.934 RESID 47 (L): CA 58.046 58.046 57.962 0.084 RESID 47 (L): CB 41.950 41.950 41.287 0.663 RESID 47 (L): H 8.529 8.529 7.731 0.798 RESID 48 (I): N 121.653 121.653 118.330 3.323 RESID 48 (I): HA 3.702 3.702 3.696 0.006 RESID 48 (I): C 178.730 178.730 177.758 0.972 RESID 48 (I): CA 64.910 64.910 64.289 0.621 RESID 48 (I): CB 37.912 37.912 37.691 0.221 RESID 48 (I): H 8.386 8.386 7.135 1.251 RESID 49 (K): N 119.896 119.896 119.068 0.828 RESID 49 (K): HA 4.043 4.043 4.139 -0.096 RESID 49 (K): C 179.999 179.999 179.321 0.678 RESID 49 (K): CA 59.057 59.057 59.228 -0.171 RESID 49 (K): CB 31.961 31.961 32.921 -0.960 RESID 49 (K): H 7.456 7.456 7.582 -0.126 RESID 50 (I): N 119.964 119.964 114.724 5.240 RESID 50 (I): HA 3.736 3.736 4.371 -0.635 RESID 50 (I): C 177.960 177.960 177.674 0.286 RESID 50 (I): CA 64.349 64.349 63.386 0.963 RESID 50 (I): CB 38.132 38.132 38.179 -0.047 RESID 50 (I): H 8.154 8.154 8.506 -0.352 RESID 51 (G): N 106.709 106.709 106.289 0.420 RESID 51 (G): C 174.461 174.461 174.559 -0.098 RESID 51 (G): CA 45.909 45.909 44.892 1.017 RESID 51 (G): H 7.932 7.932 7.630 0.302 RESID 52 (E): N 118.736 118.736 119.607 -0.871 RESID 52 (E): HA 4.320 4.320 4.451 -0.131 RESID 52 (E): C 176.789 176.789 177.290 -0.501 RESID 52 (E): CA 56.274 56.274 56.018 0.256 RESID 52 (E): CB 30.112 30.112 30.853 -0.741 RESID 52 (E): H 7.597 7.597 7.773 -0.176 RESID 53 (V): N 122.982 122.982 119.457 3.525 RESID 53 (V): HA 4.261 4.261 4.211 0.050 RESID 53 (V): CA 60.385 60.385 60.271 0.114 RESID 53 (V): CB 32.822 32.822 31.440 1.382 RESID 53 (V): H 7.511 7.511 7.478 0.033 RESID 54 (P): HA 4.645 4.645 4.771 -0.126 RESID 54 (P): CA 61.578 61.578 61.547 0.031 RESID 54 (P): CB 31.535 31.535 30.941 0.594 RESID 55 (P): HA 4.191 4.191 4.338 -0.147 RESID 55 (P): C 178.258 178.258 176.787 1.471 RESID 55 (P): CA 65.428 65.428 64.249 1.179 RESID 55 (P): CB 31.846 31.846 31.996 -0.150 RESID 56 (D): N 114.117 114.117 116.537 -2.420 RESID 56 (D): HA 4.491 4.491 4.530 -0.039 RESID 56 (D): C 176.696 176.696 177.540 -0.844 RESID 56 (D): CA 55.138 55.138 55.834 -0.696 RESID 56 (D): CB 39.726 39.726 40.956 -1.230 RESID 56 (D): H 8.489 8.489 8.340 0.149 RESID 57 (Q): N 117.641 117.641 117.413 0.228 RESID 57 (Q): HA 4.374 4.374 4.359 0.015 RESID 57 (Q): C 175.765 175.765 177.005 -1.240 RESID 57 (Q): CA 55.290 55.290 55.584 -0.294 RESID 57 (Q): CB 29.646 29.646 29.649 -0.003 RESID 57 (Q): H 8.206 8.206 7.656 0.550 RESID 58 (L): N 122.141 122.141 123.184 -1.043 RESID 58 (L): HA 4.450 4.450 4.109 0.341 RESID 58 (L): C 176.849 176.849 176.792 0.057 RESID 58 (L): CA 54.995 54.995 55.631 -0.636 RESID 58 (L): CB 43.231 43.231 42.340 0.891 RESID 58 (L): H 7.152 7.152 7.652 -0.500 RESID 59 (D): N 125.643 125.643 120.761 4.882 RESID 59 (D): HA 4.719 4.719 4.826 -0.107 RESID 59 (D): C 177.249 177.249 176.821 0.428 RESID 59 (D): CA 53.403 53.403 53.157 0.246 RESID 59 (D): CB 42.232 42.232 43.638 -1.406 RESID 59 (D): H 9.312 9.312 8.236 1.076 RESID 60 (S): N 116.550 116.550 115.255 1.295 RESID 60 (S): HA 4.124 4.124 4.257 -0.133 RESID 60 (S): C 176.840 176.840 175.863 0.977 RESID 60 (S): CA 61.722 61.722 60.924 0.798 RESID 60 (S): CB 62.815 62.815 63.300 -0.485 RESID 60 (S): H 8.647 8.647 8.648 -0.001 RESID 61 (Q): N 121.394 121.394 120.000 1.394 RESID 61 (Q): HA 4.131 4.131 4.254 -0.123 RESID 61 (Q): C 178.629 178.629 177.474 1.155 RESID 61 (Q): CA 58.753 58.753 58.283 0.470 RESID 61 (Q): CB 28.253 28.253 28.991 -0.738 RESID 61 (Q): H 8.453 8.453 7.976 0.477 RESID 62 (D): N 122.187 122.187 119.297 2.890 RESID 62 (D): HA 4.619 4.619 4.500 0.119 RESID 62 (D): C 178.318 178.318 178.491 -0.173 RESID 62 (D): CA 57.462 57.462 57.475 -0.013 RESID 62 (D): CB 41.036 41.036 40.711 0.325 RESID 62 (D): H 8.311 8.311 8.558 -0.247 RESID 63 (K): N 120.325 120.325 118.277 2.048 RESID 63 (K): HA 4.009 4.009 4.174 -0.165 RESID 63 (K): C 178.765 178.765 179.249 -0.484 RESID 63 (K): CA 59.753 59.753 58.789 0.964 RESID 63 (K): CB 32.453 32.453 32.449 0.004 RESID 63 (K): H 7.923 7.923 7.585 0.338 RESID 64 (L): N 119.491 119.491 119.083 0.408 RESID 64 (L): HA 4.226 4.226 4.063 0.163 RESID 64 (L): C 179.526 179.526 178.949 0.577 RESID 64 (L): CA 57.798 57.798 57.081 0.717 RESID 64 (L): CB 41.775 41.775 41.549 0.226 RESID 64 (L): H 7.820 7.820 7.465 0.355 RESID 65 (W): N 120.674 120.674 121.921 -1.247 RESID 65 (W): HA 4.308 4.308 4.711 -0.403 RESID 65 (W): C 177.379 177.379 177.555 -0.176 RESID 65 (W): CA 61.802 61.802 58.938 2.864 RESID 65 (W): CB 28.411 28.411 29.035 -0.624 RESID 65 (W): H 8.196 8.196 7.777 0.419 RESID 66 (A): N 120.606 120.606 120.315 0.291 RESID 66 (A): HA 3.709 3.709 3.463 0.246 RESID 66 (A): C 180.376 180.376 179.677 0.699 RESID 66 (A): CA 55.564 55.564 54.751 0.813 RESID 66 (A): CB 17.654 17.654 17.840 -0.186 RESID 66 (A): H 8.305 8.305 7.642 0.663 RESID 67 (D): N 119.175 119.175 117.774 1.401 RESID 67 (D): HA 4.450 4.450 4.399 0.051 RESID 67 (D): C 178.757 178.757 177.942 0.815 RESID 67 (D): CA 57.492 57.492 56.660 0.832 RESID 67 (D): CB 40.154 40.154 40.881 -0.727 RESID 67 (D): H 7.945 7.945 7.913 0.032 RESID 68 (E): N 122.322 122.322 119.864 2.458 RESID 68 (E): HA 4.015 4.015 4.341 -0.326 RESID 68 (E): C 180.055 180.055 179.199 0.856 RESID 68 (E): CA 60.110 60.110 59.008 1.102 RESID 68 (E): CB 29.647 29.647 29.900 -0.253 RESID 68 (E): H 8.168 8.168 7.958 0.210 RESID 69 (V): N 122.135 122.135 118.917 3.218 RESID 69 (V): HA 3.252 3.252 3.708 -0.456 RESID 69 (V): C 177.736 177.736 177.883 -0.147 RESID 69 (V): CA 66.539 66.539 65.500 1.039 RESID 69 (V): CB 31.242 31.242 31.251 -0.009 RESID 69 (V): H 8.424 8.424 7.494 0.930 RESID 70 (R): N 121.373 121.373 119.243 2.130 RESID 70 (R): HA 3.692 3.692 4.031 -0.339 RESID 70 (R): C 179.117 179.117 178.985 0.132 RESID 70 (R): CA 60.165 60.165 59.309 0.856 RESID 70 (R): CB 29.654 29.654 30.054 -0.400 RESID 70 (R): H 7.916 7.916 7.623 0.293 RESID 71 (E): N 119.075 119.075 121.145 -2.070 RESID 71 (E): HA 4.063 4.063 4.013 0.050 RESID 71 (E): C 179.119 179.119 178.904 0.215 RESID 71 (E): CA 59.687 59.687 59.024 0.663 RESID 71 (E): CB 29.270 29.270 28.901 0.369 RESID 71 (E): H 8.031 8.031 8.274 -0.243 RESID 72 (L): N 120.503 120.503 121.457 -0.954 RESID 72 (L): HA 4.057 4.057 4.106 -0.049 RESID 72 (L): C 178.734 178.734 178.905 -0.171 RESID 72 (L): CA 57.422 57.422 57.217 0.205 RESID 72 (L): CB 41.408 41.408 41.742 -0.334 RESID 72 (L): H 8.175 8.175 7.633 0.542 RESID 73 (S): N 115.243 115.243 115.461 -0.218 RESID 73 (S): HA 3.824 3.824 4.058 -0.234 RESID 73 (S): C 175.697 175.697 176.341 -0.644 RESID 73 (S): CA 62.384 62.384 61.792 0.591 RESID 73 (S): CB 62.093 62.093 63.049 -0.956 RESID 73 (S): H 8.411 8.411 8.184 0.227 RESID 74 (Y): N 121.342 121.342 121.298 0.044 RESID 74 (Y): HA 4.491 4.491 4.500 -0.009 RESID 74 (Y): C 178.747 178.747 177.614 1.133 RESID 74 (Y): CA 60.435 60.435 61.157 -0.722 RESID 74 (Y): CB 37.507 37.507 38.363 -0.856 RESID 74 (Y): H 7.314 7.314 7.849 -0.535 RESID 75 (V): N 120.779 120.779 118.284 2.495 RESID 75 (V): HA 3.861 3.861 3.583 0.278 RESID 75 (V): C 179.788 179.788 178.009 1.779 RESID 75 (V): CA 66.048 66.048 66.552 -0.505 RESID 75 (V): CB 31.714 31.714 31.892 -0.178 RESID 75 (V): H 7.740 7.740 7.847 -0.107 RESID 76 (I): N 120.598 120.598 120.504 0.094 RESID 76 (I): HA 3.700 3.700 3.577 0.123 RESID 76 (I): C 177.066 177.066 178.152 -1.086 RESID 76 (I): CA 65.919 65.919 64.954 0.965 RESID 76 (I): CB 37.385 37.385 37.227 0.158 RESID 76 (I): H 8.584 8.584 7.416 1.168 RESID 77 (E): N 120.468 120.468 119.719 0.749 RESID 77 (E): HA 3.649 3.649 3.790 -0.141 RESID 77 (E): C 177.502 177.502 178.035 -0.533 RESID 77 (E): CA 60.862 60.862 59.579 1.283 RESID 77 (E): CB 29.352 29.352 28.714 0.638 RESID 77 (E): H 8.445 8.445 7.703 0.742 RESID 78 (D): N 117.382 117.382 119.555 -2.173 RESID 78 (D): HA 4.391 4.391 4.319 0.072 RESID 78 (D): C 177.382 177.382 177.835 -0.453 RESID 78 (D): CA 57.495 57.495 56.938 0.557 RESID 78 (D): CB 41.935 41.935 40.933 1.002 RESID 78 (D): H 7.885 7.885 7.821 0.064 RESID 79 (A): N 120.171 120.171 121.484 -1.313 RESID 79 (A): HA 4.050 4.050 3.972 0.078 RESID 79 (A): C 181.193 181.193 179.012 2.181 RESID 79 (A): CA 55.055 55.055 55.036 0.019 RESID 79 (A): CB 18.420 18.420 18.533 -0.113 RESID 79 (A): H 7.754 7.754 8.012 -0.258 RESID 80 (V): N 119.541 119.541 112.709 6.832 RESID 80 (V): HA 3.677 3.677 3.920 -0.243 RESID 80 (V): C 177.096 177.096 177.559 -0.463 RESID 80 (V): CA 67.084 67.084 63.703 3.381 RESID 80 (V): CB 31.443 31.443 31.649 -0.206 RESID 80 (V): H 8.635 8.635 7.442 1.193 RESID 81 (D): N 121.140 121.140 122.081 -0.941 RESID 81 (D): HA 4.469 4.469 4.327 0.142 RESID 81 (D): C 179.569 179.569 178.025 1.544 RESID 81 (D): CA 57.929 57.929 57.585 0.344 RESID 81 (D): CB 39.935 39.935 40.684 -0.749 RESID 81 (D): H 8.575 8.575 8.149 0.426 RESID 82 (K): N 118.159 118.159 117.837 0.322 RESID 82 (K): HA 4.021 4.021 4.027 -0.006 RESID 82 (K): C 178.890 178.890 178.687 0.203 RESID 82 (K): CA 59.067 59.067 57.968 1.099 RESID 82 (K): CB 32.587 32.587 31.677 0.910 RESID 82 (K): H 8.079 8.079 7.623 0.456 RESID 83 (F): N 120.900 120.900 119.596 1.304 RESID 83 (F): HA 4.276 4.276 4.278 -0.002 RESID 83 (F): C 177.269 177.269 176.722 0.547 RESID 83 (F): CA 60.943 60.943 60.981 -0.038 RESID 83 (F): CB 39.747 39.747 39.532 0.215 RESID 83 (F): H 8.015 8.015 7.982 0.033 RESID 84 (L): N 118.209 118.209 118.758 -0.549 RESID 84 (L): HA 3.942 3.942 3.887 0.055 RESID 84 (L): C 178.774 178.774 178.120 0.654 RESID 84 (L): CA 57.170 57.170 57.088 0.082 RESID 84 (L): CB 42.193 42.193 41.404 0.790 RESID 84 (L): H 8.338 8.338 7.824 0.514 RESID 85 (V): N 116.078 116.078 118.716 -2.638 RESID 85 (V): HA 3.991 3.991 3.738 0.253 RESID 85 (V): C 177.252 177.252 177.723 -0.471 RESID 85 (V): CA 64.180 64.180 66.547 -2.367 RESID 85 (V): CB 31.890 31.890 31.213 0.677 RESID 85 (V): H 7.447 7.447 7.703 -0.256 RESID 86 (R): N 120.842 120.842 118.670 2.172 RESID 86 (R): HA 4.227 4.227 4.021 0.206 RESID 86 (R): C 177.520 177.520 179.087 -1.567 RESID 86 (R): CA 57.059 57.059 59.043 -1.984 RESID 86 (R): CB 30.263 30.263 29.896 0.367 RESID 86 (R): H 7.598 7.598 7.314 0.284 RESID 87 (V): N 119.293 119.293 116.948 2.345 RESID 87 (V): HA 3.825 3.825 3.701 0.124 RESID 87 (V): C 176.121 176.121 177.648 -1.527 RESID 87 (V): CA 63.438 63.438 65.279 -1.841 RESID 87 (V): CB 31.772 31.772 31.491 0.281 RESID 87 (V): H 7.994 7.994 7.589 0.405 RESID 88 (H): N 120.016 120.016 117.216 2.800 RESID 88 (H): HA 4.637 4.637 4.371 0.266 RESID 88 (H): C 175.639 175.639 176.177 -0.538 RESID 88 (H): CA 56.351 56.351 56.403 -0.052 RESID 88 (H): CB 29.681 29.681 29.747 -0.066 RESID 88 (H): H 7.969 7.969 8.226 -0.257 RESID 89 (G): N 109.587 109.587 108.102 1.485 RESID 89 (G): C 173.730 173.730 174.459 -0.729 RESID 89 (G): CA 45.169 45.169 45.639 -0.470 RESID 89 (G): H 8.083 8.083 7.973 0.110 RESID 90 (V): N 118.224 118.224 116.860 1.364 RESID 90 (V): HA 4.138 4.138 4.518 -0.380 RESID 90 (V): C 176.018 176.018 175.333 0.685 RESID 90 (V): CA 62.425 62.425 60.702 1.724 RESID 90 (V): CB 32.616 32.616 32.971 -0.355 RESID 90 (V): H 7.944 7.944 7.217 0.727 RESID 91 (E): N 124.313 124.313 125.791 -1.478 RESID 91 (E): HA 4.606 4.606 4.278 0.328 RESID 91 (E): CA 54.176 54.176 54.923 -0.747 RESID 91 (E): CB 29.760 29.760 28.451 1.310 RESID 91 (E): H 8.423 8.423 8.583 -0.160 RESID 92 (P): HA 4.337 4.337 4.364 -0.027 RESID 92 (P): C 176.504 176.504 175.687 0.817 RESID 92 (P): CA 63.372 63.372 63.086 0.286 RESID 92 (P): CB 32.167 32.167 32.253 -0.086 RESID 93 (D): N 120.275 120.275 118.683 1.592 RESID 93 (D): HA 4.572 4.572 4.707 -0.135 RESID 93 (D): CA 53.970 53.970 53.646 0.324 RESID 93 (D): CB 41.515 41.515 43.258 -1.742 RESID 93 (D): H 8.286 8.286 8.158 0.128 RESID 94 (D): N 121.181 121.181 122.532 -1.351 RESID 94 (D): HA 4.565 4.565 4.642 -0.077 RESID 94 (D): C 176.474 176.474 176.598 -0.124 RESID 94 (D): CA 54.373 54.373 55.276 -0.903 RESID 94 (D): CB 41.225 41.225 42.030 -0.805 RESID 94 (D): H 8.259 8.259 8.620 -0.361 RESID 95 (N): N 118.728 118.728 118.708 0.020 RESID 95 (N): HA 4.694 4.694 4.584 0.110 RESID 95 (N): C 176.272 176.272 177.085 -0.813 RESID 95 (N): CA 53.986 53.986 55.256 -1.270 RESID 95 (N): CB 38.729 38.729 39.470 -0.741 RESID 95 (N): H 8.474 8.474 8.335 0.139 RESID 96 (T): N 113.868 113.868 114.033 -0.165 RESID 96 (T): HA 4.220 4.220 4.052 0.168 RESID 96 (T): C 175.107 175.107 176.134 -1.027 RESID 96 (T): CA 63.200 63.200 65.698 -2.498 RESID 96 (T): CB 69.475 69.475 68.683 0.792 RESID 96 (T): H 8.263 8.263 8.520 -0.257 RESID 97 (N): N 119.954 119.954 119.283 0.671 RESID 97 (N): HA 4.616 4.616 4.574 0.042 RESID 97 (N): C 176.275 176.275 176.797 -0.522 RESID 97 (N): CA 53.956 53.956 53.985 -0.029 RESID 97 (N): CB 38.692 38.692 37.902 0.790 RESID 97 (N): H 8.431 8.431 8.235 0.196 RESID 98 (G): N 108.847 108.847 107.830 1.017 RESID 98 (G): C 175.533 175.533 175.515 0.018 RESID 98 (G): CA 46.011 46.011 45.679 0.332 RESID 98 (G): H 8.338 8.338 7.593 0.745 RESID 99 (F): N 118.492 118.492 121.629 -3.137 RESID 99 (F): HA 4.248 4.248 4.076 0.172 RESID 99 (F): CA 60.959 60.959 59.536 1.423 RESID 99 (F): CB 38.159 38.159 39.112 -0.953 RESID 99 (F): H 8.370 8.370 9.097 -0.727 RESID 100 (K): N 120.987 120.987 119.147 1.840 RESID 100 (K): H 8.256 8.256 8.471 -0.215 RESID 101 (G): N 108.186 108.186 106.508 1.678 RESID 101 (G): C 177.075 177.075 176.006 1.069 RESID 101 (G): CA 46.902 46.902 46.446 0.456 RESID 101 (G): H 8.300 8.300 7.871 0.429 RESID 102 (L): N 121.439 121.439 121.208 0.231 RESID 102 (L): HA 4.097 4.097 4.217 -0.120 RESID 102 (L): C 179.836 179.836 178.391 1.445 RESID 102 (L): CA 57.358 57.358 57.352 0.006 RESID 102 (L): CB 41.770 41.770 41.821 -0.051 RESID 102 (L): H 7.777 7.777 7.619 0.158 RESID 103 (M): N 122.290 122.290 118.717 3.573 RESID 103 (M): HA 4.220 4.220 4.000 0.220 RESID 103 (M): C 177.739 177.739 177.699 0.040 RESID 103 (M): CA 58.739 58.739 58.133 0.606 RESID 103 (M): CB 31.895 31.895 31.767 0.128 RESID 103 (M): H 8.409 8.409 8.223 0.186 RESID 104 (K): N 119.750 119.750 117.474 2.276 RESID 104 (K): HA 4.067 4.067 4.123 -0.056 RESID 104 (K): C 179.301 179.301 179.207 0.094 RESID 104 (K): CA 59.764 59.764 57.649 2.115 RESID 104 (K): CB 32.047 32.047 31.726 0.322 RESID 104 (K): H 7.916 7.916 7.521 0.395 RESID 105 (R): N 117.967 117.967 118.888 -0.921 RESID 105 (R): HA 4.026 4.026 4.000 0.026 RESID 105 (R): C 178.777 178.777 178.541 0.236 RESID 105 (R): CA 59.364 59.364 60.192 -0.828 RESID 105 (R): CB 30.997 30.997 29.999 0.998 RESID 105 (R): H 7.719 7.719 7.627 0.092 RESID 106 (T): N 117.211 117.211 111.668 5.543 RESID 106 (T): HA 4.301 4.301 4.160 0.141 RESID 106 (T): C 176.254 176.254 176.305 -0.051 RESID 106 (T): CA 67.860 67.860 66.547 1.313 RESID 106 (T): CB 67.860 67.860 68.444 -0.584 RESID 106 (T): H 8.152 8.152 7.582 0.570 RESID 107 (T): N 117.939 117.939 117.146 0.793 RESID 107 (T): HA 3.971 3.971 4.049 -0.078 RESID 107 (T): C 176.780 176.780 176.249 0.531 RESID 107 (T): CA 66.822 66.822 66.037 0.785 RESID 107 (T): CB 68.818 68.818 68.565 0.253 RESID 107 (T): H 8.651 8.651 7.750 0.901 RESID 108 (K): N 120.867 120.867 121.418 -0.551 RESID 108 (K): HA 4.022 4.022 4.060 -0.038 RESID 108 (K): C 179.045 179.045 179.163 -0.118 RESID 108 (K): CA 59.834 59.834 58.964 0.870 RESID 108 (K): CB 32.473 32.473 32.023 0.450 RESID 108 (K): H 7.694 7.694 8.225 -0.531 RESID 109 (L): N 119.472 119.472 118.932 0.540 RESID 109 (L): HA 4.321 4.321 4.247 0.074 RESID 109 (L): C 179.974 179.974 178.879 1.095 RESID 109 (L): CA 57.593 57.593 57.508 0.085 RESID 109 (L): CB 41.860 41.860 42.272 -0.411 RESID 109 (L): H 7.559 7.559 7.375 0.184 RESID 110 (L): N 121.832 121.832 118.589 3.243 RESID 110 (L): HA 4.191 4.191 4.082 0.109 RESID 110 (L): C 178.101 178.101 179.219 -1.118 RESID 110 (L): CA 57.892 57.892 57.752 0.140 RESID 110 (L): CB 41.884 41.884 41.171 0.713 RESID 110 (L): H 8.567 8.567 7.695 0.872 RESID 111 (K): N 117.972 117.972 118.258 -0.286 RESID 111 (K): HA 3.979 3.979 4.118 -0.139 RESID 111 (K): C 177.677 177.677 178.591 -0.914 RESID 111 (K): CA 58.785 58.785 57.797 0.988 RESID 111 (K): CB 32.209 32.209 32.138 0.071 RESID 111 (K): H 7.965 7.965 8.237 -0.272 RESID 112 (K): N 115.433 115.433 118.884 -3.451 RESID 112 (K): HA 4.110 4.110 3.923 0.187 RESID 112 (K): C 178.270 178.270 178.312 -0.042 RESID 112 (K): CA 58.951 58.951 58.831 0.120 RESID 112 (K): CB 32.791 32.791 31.584 1.207 RESID 112 (K): H 7.334 7.334 7.347 -0.013 RESID 113 (V): N 114.861 114.861 117.345 -2.484 RESID 113 (V): HA 3.831 3.831 3.606 0.225 RESID 113 (V): C 176.999 176.999 177.126 -0.127 RESID 113 (V): CA 63.505 63.505 65.333 -1.828 RESID 113 (V): CB 32.287 32.287 31.795 0.492 RESID 113 (V): H 7.298 7.298 7.166 0.132 RESID 114 (V): N 121.457 121.457 118.248 3.209 RESID 114 (V): HA 3.722 3.722 3.842 -0.120 RESID 114 (V): C 177.737 177.737 177.082 0.655 RESID 114 (V): CA 65.224 65.224 63.859 1.365 RESID 114 (V): CB 31.753 31.753 31.096 0.657 RESID 114 (V): H 7.855 7.855 7.462 0.393 RESID 115 (D): N 120.804 120.804 120.912 -0.108 RESID 115 (D): HA 4.455 4.455 4.455 -0.000 RESID 115 (D): C 177.380 177.380 177.614 -0.234 RESID 115 (D): CA 55.921 55.921 56.741 -0.820 RESID 115 (D): CB 40.372 40.372 41.079 -0.707 RESID 115 (D): H 8.311 8.311 7.738 0.573 RESID 116 (K): N 119.582 119.582 118.169 1.413 RESID 116 (K): HA 4.095 4.095 4.303 -0.208 RESID 116 (K): C 177.077 177.077 178.751 -1.674 RESID 116 (K): CA 57.711 57.711 57.602 0.109 RESID 116 (K): CB 33.488 33.488 32.857 0.631 RESID 116 (K): H 7.639 7.639 7.678 -0.039 RESID 117 (H): N 115.246 115.246 117.103 -1.857 RESID 117 (H): HA 4.625 4.625 4.384 0.241 RESID 117 (H): C 175.497 175.497 176.607 -1.110 RESID 117 (H): CA 56.175 56.175 57.980 -1.805 RESID 117 (H): CB 30.475 30.475 30.579 -0.104 RESID 117 (H): H 8.108 8.108 7.981 0.127 RESID 118 (G): N 109.944 109.944 107.630 2.314 RESID 118 (G): C 174.093 174.093 174.866 -0.773 RESID 118 (G): CA 46.064 46.064 45.492 0.572 RESID 118 (G): H 8.153 8.153 7.878 0.275 RESID 119 (I): N 118.468 118.468 121.896 -3.428 RESID 119 (I): HA 4.122 4.122 3.876 0.246 RESID 119 (I): C 174.777 174.777 175.651 -0.874 RESID 119 (I): CA 61.101 61.101 61.286 -0.185 RESID 119 (I): CB 38.631 38.631 36.022 2.609 RESID 119 (I): H 7.828 7.828 7.528 0.300 N HA C CA CB H RESID 5 (A): 2.337 -0.305 -0.070 1.529 0.123 0.425 RESID 6 (G): -1.313 ----- -0.207 -1.489 ----- 0.440 RESID 7 (A): -0.486 0.109 0.066 -0.927 0.416 -0.080 RESID 8 (I): -0.809 0.005 -1.253 -0.777 -1.826 0.440 RESID 9 (A): -2.400 -0.167 1.348 -0.049 -0.183 0.237 RESID 10 (K): -3.609 0.076 -0.093 -0.780 0.697 -0.668 RESID 11 (L): 0.654 -0.118 -0.107 0.692 1.328 0.435 RESID 12 (I): -2.596 -0.183 ----- 1.500 1.684 -0.390 RESID 13 (P): ----- 0.137 0.441 0.099 -0.260 ----- RESID 14 (K): -0.452 0.119 0.248 0.009 0.913 -0.677 RESID 15 (L): 1.778 -0.374 -0.245 1.372 -0.331 0.664 RESID 16 (G): -4.535 ----- 1.116 0.504 ----- 0.450 RESID 17 (E): -0.046 0.053 0.599 -0.336 -0.319 0.053 RESID 18 (L): 1.351 -0.290 -0.012 1.326 0.010 -0.172 RESID 19 (L): -4.683 -0.118 -0.380 -0.613 0.160 -0.297 RESID 20 (V): -2.066 0.305 0.703 -1.391 0.528 -0.673 RESID 21 (G): -0.248 ----- 0.132 0.426 ----- -0.304 RESID 22 (E): -1.830 -0.323 0.701 0.998 -0.801 0.305 RESID 23 (Y): 0.498 -0.549 1.027 0.594 0.128 0.300 RESID 24 (K): -0.287 -0.388 1.171 0.429 0.321 0.128 RESID 25 (L): 1.087 -0.294 1.018 0.387 -1.071 0.519 RESID 26 (H): 4.599 -0.272 0.448 2.237 0.707 0.250 RESID 27 (K): 5.186 -0.374 0.208 0.860 -0.064 0.186 RESID 28 (G): 6.233 ----- 0.946 0.081 ----- 1.214 RESID 29 (V): 1.535 0.144 -0.019 0.182 -0.283 0.179 RESID 30 (K): 0.000 -0.035 -0.500 1.685 0.900 0.665 RESID 31 (K): -0.578 0.202 -0.813 -0.747 -0.292 0.045 RESID 32 (N): -0.059 0.281 0.781 0.716 0.347 -0.371 RESID 33 (I): 0.451 -0.375 -0.327 2.541 0.134 0.645 RESID 34 (E): 0.790 -0.083 0.802 0.519 0.985 0.272 RESID 35 (D): 0.244 -0.080 0.206 0.542 -0.778 0.933 RESID 36 (L): 1.856 -0.391 -1.177 0.293 -0.325 0.643 RESID 37 (L): -0.039 -0.112 -0.125 0.620 0.778 0.527 RESID 38 (K): -1.059 0.057 0.338 -0.010 0.072 0.045 RESID 39 (E): -0.002 0.171 0.576 -0.353 -0.112 0.164 RESID 40 (L): -1.768 0.056 1.091 -0.096 0.832 0.250 RESID 41 (K): 2.097 -0.047 1.384 0.885 -0.055 -0.015 RESID 42 (T): 8.176 -0.194 -0.002 1.419 -0.761 0.481 RESID 43 (M): 0.879 -0.074 -0.834 1.094 1.376 0.778 RESID 44 (N): 0.083 0.047 -1.149 0.341 0.933 0.707 RESID 45 (A): -1.787 -0.137 1.236 0.901 -0.559 0.271 RESID 46 (A): -1.440 0.077 0.100 -0.080 -0.077 -0.044 RESID 47 (L): 3.025 0.296 1.934 0.084 0.663 0.798 RESID 48 (I): 3.323 0.006 0.972 0.621 0.221 1.251 RESID 49 (K): 0.828 -0.096 0.678 -0.171 -0.960 -0.126 RESID 50 (I): 5.240 -0.635 0.286 0.963 -0.047 -0.352 RESID 51 (G): 0.420 ----- -0.098 1.017 ----- 0.302 RESID 52 (E): -0.871 -0.131 -0.501 0.256 -0.741 -0.176 RESID 53 (V): 3.525 0.050 ----- 0.114 1.382 0.033 RESID 54 (P): ----- -0.126 ----- 0.031 0.594 ----- RESID 55 (P): ----- -0.147 1.471 1.179 -0.150 ----- RESID 56 (D): -2.420 -0.039 -0.844 -0.696 -1.230 0.149 RESID 57 (Q): 0.228 0.015 -1.240 -0.294 -0.003 0.550 RESID 58 (L): -1.043 0.341 0.057 -0.636 0.891 -0.500 RESID 59 (D): 4.882 -0.107 0.428 0.246 -1.406 1.076 RESID 60 (S): 1.295 -0.133 0.977 0.798 -0.485 -0.001 RESID 61 (Q): 1.394 -0.123 1.155 0.470 -0.738 0.477 RESID 62 (D): 2.890 0.119 -0.173 -0.013 0.325 -0.247 RESID 63 (K): 2.048 -0.165 -0.484 0.964 0.004 0.338 RESID 64 (L): 0.408 0.163 0.577 0.717 0.226 0.355 RESID 65 (W): -1.247 -0.403 -0.176 2.864 -0.624 0.419 RESID 66 (A): 0.291 0.246 0.699 0.813 -0.186 0.663 RESID 67 (D): 1.401 0.051 0.815 0.832 -0.727 0.032 RESID 68 (E): 2.458 -0.326 0.856 1.102 -0.253 0.210 RESID 69 (V): 3.218 -0.456 -0.147 1.039 -0.009 0.930 RESID 70 (R): 2.130 -0.339 0.132 0.856 -0.400 0.293 RESID 71 (E): -2.070 0.050 0.215 0.663 0.369 -0.243 RESID 72 (L): -0.954 -0.049 -0.171 0.205 -0.334 0.542 RESID 73 (S): -0.218 -0.234 -0.644 0.591 -0.956 0.227 RESID 74 (Y): 0.044 -0.009 1.133 -0.722 -0.856 -0.535 RESID 75 (V): 2.495 0.278 1.779 -0.505 -0.178 -0.107 RESID 76 (I): 0.094 0.123 -1.086 0.965 0.158 1.168 RESID 77 (E): 0.749 -0.141 -0.533 1.283 0.638 0.742 RESID 78 (D): -2.173 0.072 -0.453 0.557 1.002 0.064 RESID 79 (A): -1.313 0.078 2.181 0.019 -0.113 -0.258 RESID 80 (V): 6.832 -0.243 -0.463 3.381 -0.206 1.193 RESID 81 (D): -0.941 0.142 1.544 0.344 -0.749 0.426 RESID 82 (K): 0.322 -0.006 0.203 1.099 0.910 0.456 RESID 83 (F): 1.304 -0.002 0.547 -0.038 0.215 0.033 RESID 84 (L): -0.549 0.055 0.654 0.082 0.790 0.514 RESID 85 (V): -2.638 0.253 -0.471 -2.367 0.677 -0.256 RESID 86 (R): 2.172 0.206 -1.567 -1.984 0.367 0.284 RESID 87 (V): 2.345 0.124 -1.527 -1.841 0.281 0.405 RESID 88 (H): 2.800 0.266 -0.538 -0.052 -0.066 -0.257 RESID 89 (G): 1.485 ----- -0.729 -0.470 ----- 0.110 RESID 90 (V): 1.364 -0.380 0.685 1.724 -0.355 0.727 RESID 91 (E): -1.478 0.328 ----- -0.747 1.310 -0.160 RESID 92 (P): ----- -0.027 0.817 0.286 -0.086 ----- RESID 93 (D): 1.592 -0.135 ----- 0.324 -1.742 0.128 RESID 94 (D): -1.351 -0.077 -0.124 -0.903 -0.805 -0.361 RESID 95 (N): 0.020 0.110 -0.813 -1.270 -0.741 0.139 RESID 96 (T): -0.165 0.168 -1.027 -2.498 0.792 -0.257 RESID 97 (N): 0.671 0.042 -0.522 -0.029 0.790 0.196 RESID 98 (G): 1.017 ----- 0.018 0.332 ----- 0.745 RESID 99 (F): -3.137 0.172 ----- 1.423 -0.953 -0.727 RESID 100 (K): 1.840 ----- ----- ----- ----- -0.215 RESID 101 (G): 1.678 ----- 1.069 0.456 ----- 0.429 RESID 102 (L): 0.231 -0.120 1.445 0.006 -0.051 0.158 RESID 103 (M): 3.573 0.220 0.040 0.606 0.128 0.186 RESID 104 (K): 2.276 -0.056 0.094 2.115 0.322 0.395 RESID 105 (R): -0.921 0.026 0.236 -0.828 0.998 0.092 RESID 106 (T): 5.543 0.141 -0.051 1.313 -0.584 0.570 RESID 107 (T): 0.793 -0.078 0.531 0.785 0.253 0.901 RESID 108 (K): -0.551 -0.038 -0.118 0.870 0.450 -0.531 RESID 109 (L): 0.540 0.074 1.095 0.085 -0.411 0.184 RESID 110 (L): 3.243 0.109 -1.118 0.140 0.713 0.872 RESID 111 (K): -0.286 -0.139 -0.914 0.988 0.071 -0.272 RESID 112 (K): -3.451 0.187 -0.042 0.120 1.207 -0.013 RESID 113 (V): -2.484 0.225 -0.127 -1.828 0.492 0.132 RESID 114 (V): 3.209 -0.120 0.655 1.365 0.657 0.393 RESID 115 (D): -0.108 -0.000 -0.234 -0.820 -0.707 0.573 RESID 116 (K): 1.413 -0.208 -1.674 0.109 0.631 -0.039 RESID 117 (H): -1.857 0.241 -1.110 -1.805 -0.104 0.127 RESID 118 (G): 2.314 ----- -0.773 0.572 ----- 0.275 RESID 119 (I): -3.428 0.246 -0.874 -0.185 2.609 0.300 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 111 Average Difference: -0.568 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 124 Average Difference: -0.000 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 109 Average Difference: -0.124 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 115 Average Difference: -0.290 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 106 Average Difference: -0.083 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 111 Average Difference: -0.224 +/- 0.433 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.657 0.092 RESID 4 (N): C 175.260 175.260 176.219 -0.959 RESID 4 (N): CA 53.831 53.831 54.256 -0.425 RESID 4 (N): CB 38.681 38.681 38.824 -0.143 RESID 5 (A): N 123.648 123.648 121.403 2.245 RESID 5 (A): HA 4.290 4.290 4.633 -0.343 RESID 5 (A): C 178.256 178.256 178.910 -0.654 RESID 5 (A): CA 53.081 53.081 51.926 1.155 RESID 5 (A): CB 19.025 19.025 18.226 0.799 RESID 5 (A): H 8.520 8.520 8.457 0.064 RESID 6 (G): N 107.044 107.044 108.241 -1.197 RESID 6 (G): C 174.961 174.961 175.619 -0.658 RESID 6 (G): CA 45.830 45.830 46.771 -0.941 RESID 6 (G): H 8.350 8.350 8.334 0.016 RESID 7 (A): N 123.366 123.366 122.473 0.893 RESID 7 (A): HA 4.216 4.216 4.091 0.125 RESID 7 (A): C 179.006 179.006 178.490 0.516 RESID 7 (A): CA 53.703 53.703 54.236 -0.533 RESID 7 (A): CB 18.844 18.844 18.623 0.221 RESID 7 (A): H 8.078 8.078 8.122 -0.044 RESID 8 (I): N 117.376 117.376 118.473 -1.097 RESID 8 (I): HA 3.780 3.780 3.747 0.033 RESID 8 (I): C 177.032 177.032 178.235 -1.203 RESID 8 (I): CA 63.158 63.158 63.934 -0.776 RESID 8 (I): CB 36.289 36.289 38.113 -1.824 RESID 8 (I): H 7.943 7.943 7.346 0.597 RESID 9 (A): N 121.414 121.414 122.747 -1.333 RESID 9 (A): HA 3.933 3.933 4.012 -0.079 RESID 9 (A): C 180.515 180.515 179.095 1.420 RESID 9 (A): CA 55.098 55.098 54.868 0.230 RESID 9 (A): CB 18.161 18.161 18.068 0.093 RESID 9 (A): H 8.062 8.062 7.951 0.111 RESID 10 (K): N 114.594 114.594 118.850 -4.256 RESID 10 (K): HA 4.164 4.164 4.124 0.040 RESID 10 (K): C 178.099 178.099 178.073 0.026 RESID 10 (K): CA 57.840 57.840 58.352 -0.512 RESID 10 (K): CB 32.469 32.469 32.346 0.123 RESID 10 (K): H 7.554 7.554 7.862 -0.308 RESID 11 (L): N 119.662 119.662 118.410 1.252 RESID 11 (L): HA 4.078 4.078 4.190 -0.112 RESID 11 (L): C 177.930 177.930 178.121 -0.191 RESID 11 (L): CA 56.556 56.556 56.069 0.487 RESID 11 (L): CB 43.088 43.088 41.787 1.301 RESID 11 (L): H 7.814 7.814 7.374 0.440 RESID 12 (I): N 117.945 117.945 120.596 -2.651 RESID 12 (I): HA 3.692 3.692 3.910 -0.218 RESID 12 (I): CA 67.629 67.629 65.957 1.672 RESID 12 (I): CB 36.410 36.410 34.758 1.652 RESID 12 (I): H 7.426 7.426 7.511 -0.085 RESID 13 (P): HA 4.403 4.403 4.306 0.097 RESID 13 (P): C 179.030 179.030 178.716 0.314 RESID 13 (P): CA 65.244 65.244 65.057 0.187 RESID 13 (P): CB 30.809 30.809 31.051 -0.242 RESID 14 (K): N 117.855 117.855 118.695 -0.840 RESID 14 (K): HA 4.145 4.145 4.104 0.041 RESID 14 (K): C 178.565 178.565 178.911 -0.346 RESID 14 (K): CA 59.433 59.433 58.955 0.478 RESID 14 (K): CB 32.925 32.925 31.799 1.126 RESID 14 (K): H 6.685 6.685 7.412 -0.727 RESID 15 (L): N 118.008 118.008 116.801 1.207 RESID 15 (L): HA 4.003 4.003 4.403 -0.400 RESID 15 (L): C 178.662 178.662 178.952 -0.290 RESID 15 (L): CA 57.712 57.712 56.726 0.986 RESID 15 (L): CB 41.999 41.999 42.166 -0.167 RESID 15 (L): H 8.148 8.148 7.579 0.569 RESID 16 (G): N 103.895 103.895 108.256 -4.361 RESID 16 (G): C 176.838 176.838 175.418 1.420 RESID 16 (G): CA 47.365 47.365 46.855 0.510 RESID 16 (G): H 8.104 8.104 7.707 0.397 RESID 17 (E): N 121.655 121.655 121.660 -0.005 RESID 17 (E): HA 4.133 4.133 4.068 0.065 RESID 17 (E): C 179.007 179.007 178.283 0.724 RESID 17 (E): CA 58.811 58.811 59.303 -0.492 RESID 17 (E): CB 29.133 29.133 29.745 -0.612 RESID 17 (E): H 7.817 7.817 7.680 0.137 RESID 18 (L): N 117.834 117.834 116.527 1.307 RESID 18 (L): HA 4.118 4.118 4.513 -0.395 RESID 18 (L): C 177.658 177.658 177.993 -0.335 RESID 18 (L): CA 57.029 57.029 55.641 1.388 RESID 18 (L): CB 41.670 41.670 41.739 -0.069 RESID 18 (L): H 7.389 7.389 7.669 -0.280 RESID 19 (L): N 113.694 113.694 118.285 -4.591 RESID 19 (L): HA 4.162 4.162 4.364 -0.202 RESID 19 (L): C 178.123 178.123 178.516 -0.393 RESID 19 (L): CA 55.852 55.852 55.574 0.278 RESID 19 (L): CB 42.220 42.220 41.897 0.323 RESID 19 (L): H 7.269 7.269 7.743 -0.474 RESID 20 (V): N 112.778 112.778 113.157 -0.379 RESID 20 (V): HA 4.443 4.443 4.075 0.368 RESID 20 (V): C 177.021 177.021 176.651 0.370 RESID 20 (V): CA 61.855 61.855 64.062 -2.207 RESID 20 (V): CB 32.778 32.778 32.169 0.609 RESID 20 (V): H 7.356 7.356 7.910 -0.554 RESID 21 (G): N 108.962 108.962 108.866 0.096 RESID 21 (G): C 173.813 173.813 173.353 0.460 RESID 21 (G): CA 45.046 45.046 44.472 0.574 RESID 21 (G): H 7.925 7.925 8.195 -0.270 RESID 22 (E): N 120.607 120.607 122.371 -1.764 RESID 22 (E): HA 4.278 4.278 4.275 0.003 RESID 22 (E): C 175.869 175.869 174.588 1.281 RESID 22 (E): CA 56.030 56.030 54.145 1.885 RESID 22 (E): CB 28.681 28.681 28.965 -0.284 RESID 22 (E): H 8.300 8.300 7.676 0.624 RESID 23 (Y): N 120.738 120.738 120.384 0.354 RESID 23 (Y): HA 4.557 4.557 3.880 0.677 RESID 23 (Y): C 175.264 175.264 173.630 1.634 RESID 23 (Y): CA 57.561 57.561 56.628 0.933 RESID 23 (Y): CB 39.246 39.246 39.521 -0.275 RESID 23 (Y): H 7.756 7.756 7.059 0.697 RESID 24 (K): N 122.095 122.095 122.814 -0.719 RESID 24 (K): HA 4.183 4.183 4.591 -0.408 RESID 24 (K): C 175.742 175.742 175.046 0.696 RESID 24 (K): CA 56.118 56.118 55.797 0.321 RESID 24 (K): CB 30.719 30.719 31.519 -0.800 RESID 24 (K): H 8.692 8.692 8.619 0.073 RESID 25 (L): N 121.123 121.123 116.402 4.721 RESID 25 (L): HA 4.492 4.492 4.653 -0.161 RESID 25 (L): C 177.487 177.487 175.709 1.778 RESID 25 (L): CA 54.334 54.334 53.494 0.840 RESID 25 (L): CB 43.758 43.758 43.247 0.511 RESID 25 (L): H 8.088 8.088 7.449 0.639 RESID 26 (H): N 122.993 122.993 118.783 4.210 RESID 26 (H): HA 4.501 4.501 4.537 -0.036 RESID 26 (H): C 176.716 176.716 176.709 0.007 RESID 26 (H): CA 57.197 57.197 56.844 0.353 RESID 26 (H): CB 31.357 31.357 30.885 0.472 RESID 26 (H): H 8.882 8.882 8.447 0.435 RESID 27 (K): N 124.894 124.894 123.683 1.211 RESID 27 (K): HA 3.948 3.948 4.306 -0.358 RESID 27 (K): C 178.873 178.873 177.926 0.947 RESID 27 (K): CA 60.011 60.011 58.149 1.862 RESID 27 (K): CB 32.442 32.442 32.356 0.086 RESID 27 (K): H 8.699 8.699 8.675 0.024 RESID 28 (G): N 111.258 111.258 105.352 5.906 RESID 28 (G): C 176.131 176.131 174.960 1.171 RESID 28 (G): CA 46.490 46.490 46.054 0.436 RESID 28 (G): H 9.814 9.814 8.370 1.444 RESID 29 (V): N 122.719 122.719 121.577 1.142 RESID 29 (V): HA 3.892 3.892 3.738 0.154 RESID 29 (V): C 177.628 177.628 177.852 -0.224 RESID 29 (V): CA 65.520 65.520 65.679 -0.159 RESID 29 (V): CB 31.742 31.742 31.826 -0.084 RESID 29 (V): H 7.431 7.431 7.317 0.114 RESID 30 (K): N 119.791 119.791 118.941 0.850 RESID 30 (K): HA 3.635 3.635 3.734 -0.099 RESID 30 (K): C 177.666 177.666 178.094 -0.428 RESID 30 (K): CA 61.024 61.024 59.098 1.926 RESID 30 (K): CB 32.405 32.405 30.797 1.608 RESID 30 (K): H 8.255 8.255 7.524 0.731 RESID 31 (K): N 117.918 117.918 118.251 -0.333 RESID 31 (K): HA 4.116 4.116 3.951 0.165 RESID 31 (K): C 177.784 177.784 178.172 -0.388 RESID 31 (K): CA 58.703 58.703 59.212 -0.509 RESID 31 (K): CB 31.845 31.845 31.936 -0.091 RESID 31 (K): H 7.689 7.689 7.698 -0.009 RESID 32 (N): N 116.347 116.347 116.402 -0.055 RESID 32 (N): HA 4.520 4.520 4.442 0.078 RESID 32 (N): C 177.764 177.764 176.644 1.120 RESID 32 (N): CA 56.315 56.315 55.409 0.906 RESID 32 (N): CB 38.632 38.632 38.845 -0.213 RESID 32 (N): H 7.556 7.556 7.849 -0.293 RESID 33 (I): N 120.592 120.592 120.137 0.455 RESID 33 (I): HA 3.282 3.282 3.640 -0.358 RESID 33 (I): C 177.074 177.074 177.680 -0.606 RESID 33 (I): CA 65.888 65.888 63.874 2.014 RESID 33 (I): CB 37.178 37.178 36.770 0.408 RESID 33 (I): H 8.236 8.236 7.881 0.355 RESID 34 (E): N 120.595 120.595 117.863 2.732 RESID 34 (E): HA 3.788 3.788 3.838 -0.050 RESID 34 (E): C 179.739 179.739 178.018 1.721 RESID 34 (E): CA 60.239 60.239 59.487 0.752 RESID 34 (E): CB 29.845 29.845 28.753 1.092 RESID 34 (E): H 8.551 8.551 7.905 0.646 RESID 35 (D): N 120.600 120.600 120.904 -0.304 RESID 35 (D): HA 4.412 4.412 4.446 -0.034 RESID 35 (D): C 178.681 178.681 178.409 0.272 RESID 35 (D): CA 57.462 57.462 56.774 0.688 RESID 35 (D): CB 39.750 39.750 40.849 -1.099 RESID 35 (D): H 8.670 8.670 7.823 0.847 RESID 36 (L): N 123.004 123.004 120.978 2.026 RESID 36 (L): HA 4.095 4.095 4.185 -0.090 RESID 36 (L): C 178.035 178.035 179.136 -1.101 RESID 36 (L): CA 58.028 58.028 57.406 0.622 RESID 36 (L): CB 41.876 41.876 42.192 -0.316 RESID 36 (L): H 8.166 8.166 7.646 0.520 RESID 37 (L): N 120.178 120.178 119.688 0.490 RESID 37 (L): HA 3.856 3.856 4.065 -0.209 RESID 37 (L): C 178.128 178.128 178.069 0.059 RESID 37 (L): CA 58.675 58.675 57.852 0.823 RESID 37 (L): CB 42.155 42.155 41.681 0.474 RESID 37 (L): H 8.736 8.736 7.870 0.866 RESID 38 (K): N 118.110 118.110 119.624 -1.514 RESID 38 (K): HA 3.933 3.933 3.866 0.067 RESID 38 (K): C 179.533 179.533 178.949 0.584 RESID 38 (K): CA 60.273 60.273 59.973 0.300 RESID 38 (K): CB 32.277 32.277 32.237 0.040 RESID 38 (K): H 7.770 7.770 7.994 -0.224 RESID 39 (E): N 119.265 119.265 118.914 0.351 RESID 39 (E): HA 4.302 4.302 4.099 0.203 RESID 39 (E): C 179.720 179.720 179.330 0.390 RESID 39 (E): CA 58.758 58.758 58.973 -0.215 RESID 39 (E): CB 29.590 29.590 29.672 -0.082 RESID 39 (E): H 7.709 7.709 7.582 0.127 RESID 40 (L): N 119.007 119.007 120.266 -1.259 RESID 40 (L): HA 4.050 4.050 4.001 0.049 RESID 40 (L): C 179.690 179.690 178.749 0.941 RESID 40 (L): CA 57.651 57.651 57.659 -0.008 RESID 40 (L): CB 41.685 41.685 40.590 1.095 RESID 40 (L): H 8.851 8.851 7.877 0.974 RESID 41 (K): N 120.500 120.500 118.576 1.924 RESID 41 (K): HA 3.952 3.952 4.045 -0.093 RESID 41 (K): C 180.223 180.223 179.007 1.216 RESID 41 (K): CA 60.891 60.891 59.538 1.353 RESID 41 (K): CB 32.067 32.067 32.122 -0.055 RESID 41 (K): H 8.482 8.482 8.473 0.009 RESID 42 (T): N 119.555 119.555 112.736 6.819 RESID 42 (T): HA 4.000 4.000 4.161 -0.161 RESID 42 (T): C 176.633 176.633 176.773 -0.140 RESID 42 (T): CA 66.574 66.574 65.554 1.020 RESID 42 (T): CB 67.924 67.924 68.875 -0.951 RESID 42 (T): H 7.863 7.863 8.069 -0.206 RESID 43 (M): N 122.839 122.839 121.403 1.436 RESID 43 (M): HA 4.022 4.022 4.017 0.005 RESID 43 (M): C 177.290 177.290 178.090 -0.800 RESID 43 (M): CA 59.731 59.731 59.282 0.449 RESID 43 (M): CB 33.610 33.610 31.990 1.620 RESID 43 (M): H 8.714 8.714 7.737 0.977 RESID 44 (N): N 118.049 118.049 117.729 0.320 RESID 44 (N): HA 4.374 4.374 4.289 0.085 RESID 44 (N): C 176.297 176.297 177.350 -1.053 RESID 44 (N): CA 56.894 56.894 56.326 0.568 RESID 44 (N): CB 39.406 39.406 38.966 0.440 RESID 44 (N): H 8.988 8.988 8.071 0.917 RESID 45 (A): N 119.260 119.260 122.019 -2.759 RESID 45 (A): HA 4.066 4.066 4.059 0.007 RESID 45 (A): C 180.476 180.476 179.257 1.219 RESID 45 (A): CA 55.268 55.268 54.572 0.696 RESID 45 (A): CB 17.688 17.688 18.219 -0.531 RESID 45 (A): H 7.675 7.675 7.680 -0.005 RESID 46 (A): N 121.126 121.126 121.918 -0.792 RESID 46 (A): HA 4.116 4.116 4.067 0.049 RESID 46 (A): C 179.314 179.314 178.982 0.332 RESID 46 (A): CA 54.986 54.986 55.249 -0.263 RESID 46 (A): CB 18.222 18.222 18.519 -0.297 RESID 46 (A): H 7.872 7.872 8.038 -0.166 RESID 47 (L): N 119.328 119.328 116.527 2.801 RESID 47 (L): HA 4.191 4.191 4.082 0.109 RESID 47 (L): C 180.403 180.403 178.330 2.073 RESID 47 (L): CA 58.046 58.046 57.774 0.272 RESID 47 (L): CB 41.950 41.950 41.453 0.497 RESID 47 (L): H 8.529 8.529 7.629 0.900 RESID 48 (I): N 121.653 121.653 118.385 3.268 RESID 48 (I): HA 3.702 3.702 3.802 -0.100 RESID 48 (I): C 178.730 178.730 178.029 0.701 RESID 48 (I): CA 64.910 64.910 63.101 1.809 RESID 48 (I): CB 37.912 37.912 36.682 1.230 RESID 48 (I): H 8.386 8.386 7.291 1.095 RESID 49 (K): N 119.896 119.896 118.671 1.225 RESID 49 (K): HA 4.043 4.043 4.171 -0.128 RESID 49 (K): C 179.999 179.999 179.653 0.346 RESID 49 (K): CA 59.057 59.057 59.105 -0.048 RESID 49 (K): CB 31.961 31.961 33.027 -1.066 RESID 49 (K): H 7.456 7.456 7.529 -0.073 RESID 50 (I): N 119.964 119.964 116.209 3.755 RESID 50 (I): HA 3.736 3.736 4.151 -0.415 RESID 50 (I): C 177.960 177.960 177.856 0.104 RESID 50 (I): CA 64.349 64.349 64.103 0.246 RESID 50 (I): CB 38.132 38.132 37.664 0.468 RESID 50 (I): H 8.154 8.154 8.784 -0.630 RESID 51 (G): N 106.709 106.709 108.113 -1.404 RESID 51 (G): C 174.461 174.461 175.275 -0.814 RESID 51 (G): CA 45.909 45.909 46.443 -0.534 RESID 51 (G): H 7.932 7.932 7.899 0.033 RESID 52 (E): N 118.736 118.736 119.433 -0.697 RESID 52 (E): HA 4.320 4.320 4.211 0.109 RESID 52 (E): C 176.789 176.789 177.369 -0.580 RESID 52 (E): CA 56.274 56.274 57.391 -1.117 RESID 52 (E): CB 30.112 30.112 30.016 0.096 RESID 52 (E): H 7.597 7.597 7.727 -0.130 RESID 53 (V): N 122.982 122.982 117.974 5.008 RESID 53 (V): HA 4.261 4.261 4.217 0.044 RESID 53 (V): CA 60.385 60.385 58.892 1.492 RESID 53 (V): CB 32.822 32.822 30.856 1.966 RESID 53 (V): H 7.511 7.511 7.594 -0.083 RESID 54 (P): HA 4.645 4.645 4.800 -0.155 RESID 54 (P): CA 61.578 61.578 61.562 0.016 RESID 54 (P): CB 31.535 31.535 31.009 0.526 RESID 55 (P): HA 4.191 4.191 4.387 -0.196 RESID 55 (P): C 178.258 178.258 177.225 1.033 RESID 55 (P): CA 65.428 65.428 64.715 0.713 RESID 55 (P): CB 31.846 31.846 31.804 0.042 RESID 56 (D): N 114.117 114.117 117.533 -3.416 RESID 56 (D): HA 4.491 4.491 4.518 -0.027 RESID 56 (D): C 176.696 176.696 177.300 -0.604 RESID 56 (D): CA 55.138 55.138 55.638 -0.499 RESID 56 (D): CB 39.726 39.726 40.580 -0.854 RESID 56 (D): H 8.489 8.489 8.259 0.230 RESID 57 (Q): N 117.641 117.641 116.608 1.033 RESID 57 (Q): HA 4.374 4.374 4.220 0.154 RESID 57 (Q): C 175.765 175.765 176.189 -0.424 RESID 57 (Q): CA 55.290 55.290 56.153 -0.863 RESID 57 (Q): CB 29.646 29.646 29.212 0.434 RESID 57 (Q): H 8.206 8.206 7.633 0.573 RESID 58 (L): N 122.141 122.141 121.691 0.450 RESID 58 (L): HA 4.450 4.450 4.143 0.307 RESID 58 (L): C 176.849 176.849 176.940 -0.091 RESID 58 (L): CA 54.995 54.995 55.862 -0.867 RESID 58 (L): CB 43.231 43.231 40.590 2.641 RESID 58 (L): H 7.152 7.152 7.394 -0.242 RESID 59 (D): N 125.643 125.643 123.964 1.679 RESID 59 (D): HA 4.719 4.719 4.858 -0.139 RESID 59 (D): C 177.249 177.249 176.940 0.309 RESID 59 (D): CA 53.403 53.403 53.270 0.133 RESID 59 (D): CB 42.232 42.232 43.289 -1.057 RESID 59 (D): H 9.312 9.312 8.037 1.275 RESID 60 (S): N 116.550 116.550 114.167 2.383 RESID 60 (S): HA 4.124 4.124 4.241 -0.117 RESID 60 (S): C 176.840 176.840 176.150 0.690 RESID 60 (S): CA 61.722 61.722 60.441 1.281 RESID 60 (S): CB 62.815 62.815 63.471 -0.656 RESID 60 (S): H 8.647 8.647 8.431 0.216 RESID 61 (Q): N 121.394 121.394 119.650 1.744 RESID 61 (Q): HA 4.131 4.131 4.219 -0.088 RESID 61 (Q): C 178.629 178.629 177.303 1.326 RESID 61 (Q): CA 58.753 58.753 58.359 0.394 RESID 61 (Q): CB 28.253 28.253 28.637 -0.384 RESID 61 (Q): H 8.453 8.453 8.121 0.332 RESID 62 (D): N 122.187 122.187 119.804 2.383 RESID 62 (D): HA 4.619 4.619 4.451 0.168 RESID 62 (D): C 178.318 178.318 178.241 0.077 RESID 62 (D): CA 57.462 57.462 57.469 -0.007 RESID 62 (D): CB 41.036 41.036 40.691 0.345 RESID 62 (D): H 8.311 8.311 8.231 0.080 RESID 63 (K): N 120.325 120.325 118.418 1.907 RESID 63 (K): HA 4.009 4.009 4.070 -0.061 RESID 63 (K): C 178.765 178.765 179.056 -0.291 RESID 63 (K): CA 59.753 59.753 59.136 0.617 RESID 63 (K): CB 32.453 32.453 31.997 0.456 RESID 63 (K): H 7.923 7.923 7.650 0.273 RESID 64 (L): N 119.491 119.491 119.307 0.184 RESID 64 (L): HA 4.226 4.226 4.208 0.018 RESID 64 (L): C 179.526 179.526 178.654 0.872 RESID 64 (L): CA 57.798 57.798 57.942 -0.144 RESID 64 (L): CB 41.775 41.775 41.763 0.012 RESID 64 (L): H 7.820 7.820 7.580 0.240 RESID 65 (W): N 120.674 120.674 121.960 -1.286 RESID 65 (W): HA 4.308 4.308 4.198 0.110 RESID 65 (W): C 177.379 177.379 177.158 0.221 RESID 65 (W): CA 61.802 61.802 60.827 0.975 RESID 65 (W): CB 28.411 28.411 28.792 -0.381 RESID 65 (W): H 8.196 8.196 7.932 0.264 RESID 66 (A): N 120.606 120.606 119.720 0.886 RESID 66 (A): HA 3.709 3.709 3.620 0.089 RESID 66 (A): C 180.376 180.376 179.033 1.343 RESID 66 (A): CA 55.564 55.564 54.655 0.909 RESID 66 (A): CB 17.654 17.654 17.926 -0.272 RESID 66 (A): H 8.305 8.305 7.750 0.555 RESID 67 (D): N 119.175 119.175 119.159 0.016 RESID 67 (D): HA 4.450 4.450 4.288 0.162 RESID 67 (D): C 178.757 178.757 178.220 0.537 RESID 67 (D): CA 57.492 57.492 57.427 0.065 RESID 67 (D): CB 40.154 40.154 40.849 -0.695 RESID 67 (D): H 7.945 7.945 7.664 0.281 RESID 68 (E): N 122.322 122.322 118.913 3.409 RESID 68 (E): HA 4.015 4.015 4.261 -0.246 RESID 68 (E): C 180.055 180.055 179.312 0.743 RESID 68 (E): CA 60.110 60.110 59.372 0.738 RESID 68 (E): CB 29.647 29.647 29.600 0.047 RESID 68 (E): H 8.168 8.168 7.825 0.343 RESID 69 (V): N 122.135 122.135 118.599 3.536 RESID 69 (V): HA 3.252 3.252 3.757 -0.505 RESID 69 (V): C 177.736 177.736 178.387 -0.651 RESID 69 (V): CA 66.539 66.539 65.528 1.011 RESID 69 (V): CB 31.242 31.242 31.058 0.184 RESID 69 (V): H 8.424 8.424 7.215 1.209 RESID 70 (R): N 121.373 121.373 119.840 1.533 RESID 70 (R): HA 3.692 3.692 4.010 -0.318 RESID 70 (R): C 179.117 179.117 178.876 0.241 RESID 70 (R): CA 60.165 60.165 58.969 1.196 RESID 70 (R): CB 29.654 29.654 29.905 -0.251 RESID 70 (R): H 7.916 7.916 8.254 -0.338 RESID 71 (E): N 119.075 119.075 120.395 -1.320 RESID 71 (E): HA 4.063 4.063 4.101 -0.038 RESID 71 (E): C 179.119 179.119 179.268 -0.149 RESID 71 (E): CA 59.687 59.687 59.298 0.389 RESID 71 (E): CB 29.270 29.270 28.744 0.526 RESID 71 (E): H 8.031 8.031 8.532 -0.501 RESID 72 (L): N 120.503 120.503 120.725 -0.222 RESID 72 (L): HA 4.057 4.057 4.036 0.021 RESID 72 (L): C 178.734 178.734 178.599 0.135 RESID 72 (L): CA 57.422 57.422 57.166 0.256 RESID 72 (L): CB 41.408 41.408 41.519 -0.111 RESID 72 (L): H 8.175 8.175 7.641 0.534 RESID 73 (S): N 115.243 115.243 115.263 -0.020 RESID 73 (S): HA 3.824 3.824 4.019 -0.195 RESID 73 (S): C 175.697 175.697 176.758 -1.061 RESID 73 (S): CA 62.384 62.384 61.395 0.989 RESID 73 (S): CB 62.093 62.093 62.851 -0.758 RESID 73 (S): H 8.411 8.411 8.062 0.349 RESID 74 (Y): N 121.342 121.342 120.021 1.321 RESID 74 (Y): HA 4.491 4.491 4.277 0.214 RESID 74 (Y): C 178.747 178.747 177.843 0.904 RESID 74 (Y): CA 60.435 60.435 61.221 -0.786 RESID 74 (Y): CB 37.507 37.507 38.337 -0.830 RESID 74 (Y): H 7.314 7.314 7.817 -0.503 RESID 75 (V): N 120.779 120.779 117.890 2.889 RESID 75 (V): HA 3.861 3.861 4.013 -0.152 RESID 75 (V): C 179.788 179.788 178.448 1.340 RESID 75 (V): CA 66.048 66.048 64.738 1.310 RESID 75 (V): CB 31.714 31.714 31.606 0.108 RESID 75 (V): H 7.740 7.740 7.867 -0.127 RESID 76 (I): N 120.598 120.598 121.259 -0.661 RESID 76 (I): HA 3.700 3.700 3.655 0.045 RESID 76 (I): C 177.066 177.066 178.229 -1.163 RESID 76 (I): CA 65.919 65.919 65.430 0.489 RESID 76 (I): CB 37.385 37.385 37.320 0.065 RESID 76 (I): H 8.584 8.584 7.742 0.842 RESID 77 (E): N 120.468 120.468 119.759 0.709 RESID 77 (E): HA 3.649 3.649 3.978 -0.329 RESID 77 (E): C 177.502 177.502 178.828 -1.326 RESID 77 (E): CA 60.862 60.862 59.799 1.063 RESID 77 (E): CB 29.352 29.352 28.783 0.569 RESID 77 (E): H 8.445 8.445 7.918 0.527 RESID 78 (D): N 117.382 117.382 119.421 -2.039 RESID 78 (D): HA 4.391 4.391 4.367 0.024 RESID 78 (D): C 177.382 177.382 177.939 -0.557 RESID 78 (D): CA 57.495 57.495 56.844 0.651 RESID 78 (D): CB 41.935 41.935 40.189 1.746 RESID 78 (D): H 7.885 7.885 7.917 -0.032 RESID 79 (A): N 120.171 120.171 121.499 -1.328 RESID 79 (A): HA 4.050 4.050 4.129 -0.079 RESID 79 (A): C 181.193 181.193 180.012 1.181 RESID 79 (A): CA 55.055 55.055 54.997 0.058 RESID 79 (A): CB 18.420 18.420 18.457 -0.037 RESID 79 (A): H 7.754 7.754 8.127 -0.373 RESID 80 (V): N 119.541 119.541 113.493 6.048 RESID 80 (V): HA 3.677 3.677 3.856 -0.179 RESID 80 (V): C 177.096 177.096 177.494 -0.398 RESID 80 (V): CA 67.084 67.084 65.007 2.077 RESID 80 (V): CB 31.443 31.443 31.782 -0.339 RESID 80 (V): H 8.635 8.635 7.411 1.224 RESID 81 (D): N 121.140 121.140 120.834 0.306 RESID 81 (D): HA 4.469 4.469 4.293 0.176 RESID 81 (D): C 179.569 179.569 178.222 1.347 RESID 81 (D): CA 57.929 57.929 57.219 0.709 RESID 81 (D): CB 39.935 39.935 40.586 -0.651 RESID 81 (D): H 8.575 8.575 8.013 0.562 RESID 82 (K): N 118.159 118.159 118.158 0.001 RESID 82 (K): HA 4.021 4.021 4.044 -0.023 RESID 82 (K): C 178.890 178.890 179.181 -0.291 RESID 82 (K): CA 59.067 59.067 58.764 0.303 RESID 82 (K): CB 32.587 32.587 31.927 0.661 RESID 82 (K): H 8.079 8.079 7.647 0.432 RESID 83 (F): N 120.900 120.900 121.020 -0.120 RESID 83 (F): HA 4.276 4.276 4.394 -0.118 RESID 83 (F): C 177.269 177.269 176.917 0.352 RESID 83 (F): CA 60.943 60.943 59.370 1.573 RESID 83 (F): CB 39.747 39.747 39.194 0.553 RESID 83 (F): H 8.015 8.015 7.799 0.216 RESID 84 (L): N 118.209 118.209 118.433 -0.224 RESID 84 (L): HA 3.942 3.942 3.681 0.261 RESID 84 (L): C 178.774 178.774 177.737 1.037 RESID 84 (L): CA 57.170 57.170 56.187 0.983 RESID 84 (L): CB 42.193 42.193 40.697 1.496 RESID 84 (L): H 8.338 8.338 7.774 0.564 RESID 85 (V): N 116.078 116.078 120.020 -3.942 RESID 85 (V): HA 3.991 3.991 3.569 0.422 RESID 85 (V): C 177.252 177.252 176.913 0.339 RESID 85 (V): CA 64.180 64.180 65.516 -1.336 RESID 85 (V): CB 31.890 31.890 31.744 0.146 RESID 85 (V): H 7.447 7.447 7.214 0.233 RESID 86 (R): N 120.842 120.842 117.425 3.417 RESID 86 (R): HA 4.227 4.227 4.011 0.216 RESID 86 (R): C 177.520 177.520 178.949 -1.429 RESID 86 (R): CA 57.059 57.059 59.206 -2.147 RESID 86 (R): CB 30.263 30.263 30.269 -0.006 RESID 86 (R): H 7.598 7.598 7.262 0.336 RESID 87 (V): N 119.293 119.293 116.667 2.626 RESID 87 (V): HA 3.825 3.825 3.718 0.107 RESID 87 (V): C 176.121 176.121 177.258 -1.137 RESID 87 (V): CA 63.438 63.438 65.503 -2.065 RESID 87 (V): CB 31.772 31.772 31.134 0.638 RESID 87 (V): H 7.994 7.994 7.828 0.166 RESID 88 (H): N 120.016 120.016 117.288 2.728 RESID 88 (H): HA 4.637 4.637 4.465 0.172 RESID 88 (H): C 175.639 175.639 175.899 -0.260 RESID 88 (H): CA 56.351 56.351 55.944 0.408 RESID 88 (H): CB 29.681 29.681 30.075 -0.393 RESID 88 (H): H 7.969 7.969 8.248 -0.279 RESID 89 (G): N 109.587 109.587 108.420 1.167 RESID 89 (G): C 173.730 173.730 174.496 -0.766 RESID 89 (G): CA 45.169 45.169 45.673 -0.505 RESID 89 (G): H 8.083 8.083 8.141 -0.058 RESID 90 (V): N 118.224 118.224 117.357 0.867 RESID 90 (V): HA 4.138 4.138 4.452 -0.314 RESID 90 (V): C 176.018 176.018 175.319 0.699 RESID 90 (V): CA 62.425 62.425 60.936 1.489 RESID 90 (V): CB 32.616 32.616 33.275 -0.659 RESID 90 (V): H 7.944 7.944 7.345 0.599 RESID 91 (E): N 124.313 124.313 124.712 -0.399 RESID 91 (E): HA 4.606 4.606 4.293 0.313 RESID 91 (E): CA 54.176 54.176 54.660 -0.484 RESID 91 (E): CB 29.760 29.760 28.691 1.069 RESID 91 (E): H 8.423 8.423 8.482 -0.059 RESID 92 (P): HA 4.337 4.337 4.341 -0.004 RESID 92 (P): C 176.504 176.504 175.652 0.852 RESID 92 (P): CA 63.372 63.372 63.348 0.024 RESID 92 (P): CB 32.167 32.167 32.138 0.029 RESID 93 (D): N 120.275 120.275 122.310 -2.035 RESID 93 (D): HA 4.572 4.572 4.808 -0.236 RESID 93 (D): CA 53.970 53.970 53.541 0.430 RESID 93 (D): CB 41.515 41.515 43.715 -2.200 RESID 93 (D): H 8.286 8.286 8.407 -0.121 RESID 94 (D): N 121.181 121.181 123.810 -2.629 RESID 94 (D): HA 4.565 4.565 4.734 -0.169 RESID 94 (D): C 176.474 176.474 177.531 -1.057 RESID 94 (D): CA 54.373 54.373 55.367 -0.994 RESID 94 (D): CB 41.225 41.225 41.834 -0.609 RESID 94 (D): H 8.259 8.259 8.582 -0.323 RESID 95 (N): N 118.728 118.728 119.508 -0.780 RESID 95 (N): HA 4.694 4.694 4.548 0.146 RESID 95 (N): C 176.272 176.272 177.135 -0.863 RESID 95 (N): CA 53.986 53.986 55.775 -1.789 RESID 95 (N): CB 38.729 38.729 38.529 0.200 RESID 95 (N): H 8.474 8.474 8.468 0.006 RESID 96 (T): N 113.868 113.868 115.092 -1.224 RESID 96 (T): HA 4.220 4.220 4.085 0.135 RESID 96 (T): C 175.107 175.107 175.909 -0.802 RESID 96 (T): CA 63.200 63.200 65.343 -2.143 RESID 96 (T): CB 69.475 69.475 68.668 0.807 RESID 96 (T): H 8.263 8.263 7.976 0.287 RESID 97 (N): N 119.954 119.954 118.190 1.764 RESID 97 (N): HA 4.616 4.616 4.578 0.038 RESID 97 (N): C 176.275 176.275 176.633 -0.358 RESID 97 (N): CA 53.956 53.956 54.387 -0.431 RESID 97 (N): CB 38.692 38.692 38.419 0.273 RESID 97 (N): H 8.431 8.431 8.031 0.400 RESID 98 (G): N 108.847 108.847 107.280 1.567 RESID 98 (G): C 175.533 175.533 175.478 0.055 RESID 98 (G): CA 46.011 46.011 46.101 -0.090 RESID 98 (G): H 8.338 8.338 7.753 0.585 RESID 99 (F): N 118.492 118.492 119.238 -0.746 RESID 99 (F): HA 4.248 4.248 4.055 0.193 RESID 99 (F): CA 60.959 60.959 60.734 0.225 RESID 99 (F): CB 38.159 38.159 39.306 -1.147 RESID 99 (F): H 8.370 8.370 8.642 -0.272 RESID 100 (K): N 120.987 120.987 119.477 1.510 RESID 100 (K): H 8.256 8.256 8.317 -0.061 RESID 101 (G): N 108.186 108.186 106.092 2.094 RESID 101 (G): C 177.075 177.075 175.656 1.419 RESID 101 (G): CA 46.902 46.902 46.239 0.663 RESID 101 (G): H 8.300 8.300 7.757 0.543 RESID 102 (L): N 121.439 121.439 123.441 -2.002 RESID 102 (L): HA 4.097 4.097 3.954 0.143 RESID 102 (L): C 179.836 179.836 177.932 1.904 RESID 102 (L): CA 57.358 57.358 57.114 0.244 RESID 102 (L): CB 41.770 41.770 41.786 -0.016 RESID 102 (L): H 7.777 7.777 7.409 0.368 RESID 103 (M): N 122.290 122.290 118.551 3.739 RESID 103 (M): HA 4.220 4.220 3.783 0.437 RESID 103 (M): C 177.739 177.739 177.698 0.041 RESID 103 (M): CA 58.739 58.739 58.607 0.132 RESID 103 (M): CB 31.895 31.895 32.035 -0.140 RESID 103 (M): H 8.409 8.409 8.183 0.226 RESID 104 (K): N 119.750 119.750 117.734 2.016 RESID 104 (K): HA 4.067 4.067 4.017 0.050 RESID 104 (K): C 179.301 179.301 179.265 0.036 RESID 104 (K): CA 59.764 59.764 59.293 0.471 RESID 104 (K): CB 32.047 32.047 31.605 0.443 RESID 104 (K): H 7.916 7.916 7.608 0.308 RESID 105 (R): N 117.967 117.967 119.670 -1.703 RESID 105 (R): HA 4.026 4.026 4.041 -0.015 RESID 105 (R): C 178.777 178.777 178.747 0.030 RESID 105 (R): CA 59.364 59.364 59.691 -0.327 RESID 105 (R): CB 30.997 30.997 30.317 0.680 RESID 105 (R): H 7.719 7.719 7.652 0.067 RESID 106 (T): N 117.211 117.211 113.231 3.980 RESID 106 (T): HA 4.301 4.301 4.268 0.033 RESID 106 (T): C 176.254 176.254 176.305 -0.051 RESID 106 (T): CA 67.860 67.860 65.709 2.151 RESID 106 (T): CB 67.860 67.860 68.204 -0.344 RESID 106 (T): H 8.152 8.152 8.028 0.124 RESID 107 (T): N 117.939 117.939 117.692 0.247 RESID 107 (T): HA 3.971 3.971 3.955 0.016 RESID 107 (T): C 176.780 176.780 176.309 0.471 RESID 107 (T): CA 66.822 66.822 66.440 0.382 RESID 107 (T): CB 68.818 68.818 68.100 0.718 RESID 107 (T): H 8.651 8.651 8.066 0.585 RESID 108 (K): N 120.867 120.867 120.443 0.424 RESID 108 (K): HA 4.022 4.022 4.136 -0.114 RESID 108 (K): C 179.045 179.045 179.485 -0.440 RESID 108 (K): CA 59.834 59.834 58.735 1.099 RESID 108 (K): CB 32.473 32.473 32.120 0.353 RESID 108 (K): H 7.694 7.694 7.717 -0.023 RESID 109 (L): N 119.472 119.472 120.977 -1.505 RESID 109 (L): HA 4.321 4.321 4.165 0.156 RESID 109 (L): C 179.974 179.974 179.163 0.811 RESID 109 (L): CA 57.593 57.593 57.463 0.130 RESID 109 (L): CB 41.860 41.860 42.140 -0.280 RESID 109 (L): H 7.559 7.559 7.856 -0.297 RESID 110 (L): N 121.832 121.832 118.976 2.856 RESID 110 (L): HA 4.191 4.191 4.085 0.106 RESID 110 (L): C 178.101 178.101 178.362 -0.261 RESID 110 (L): CA 57.892 57.892 58.060 -0.168 RESID 110 (L): CB 41.884 41.884 40.976 0.908 RESID 110 (L): H 8.567 8.567 7.989 0.578 RESID 111 (K): N 117.972 117.972 117.417 0.555 RESID 111 (K): HA 3.979 3.979 4.039 -0.060 RESID 111 (K): C 177.677 177.677 178.887 -1.210 RESID 111 (K): CA 58.785 58.785 58.571 0.214 RESID 111 (K): CB 32.209 32.209 31.849 0.360 RESID 111 (K): H 7.965 7.965 7.582 0.383 RESID 112 (K): N 115.433 115.433 118.737 -3.304 RESID 112 (K): HA 4.110 4.110 4.131 -0.021 RESID 112 (K): C 178.270 178.270 177.558 0.712 RESID 112 (K): CA 58.951 58.951 57.853 1.097 RESID 112 (K): CB 32.791 32.791 32.334 0.458 RESID 112 (K): H 7.334 7.334 8.104 -0.770 RESID 113 (V): N 114.861 114.861 117.655 -2.794 RESID 113 (V): HA 3.831 3.831 4.005 -0.174 RESID 113 (V): C 176.999 176.999 177.563 -0.564 RESID 113 (V): CA 63.505 63.505 65.262 -1.757 RESID 113 (V): CB 32.287 32.287 32.173 0.114 RESID 113 (V): H 7.298 7.298 7.129 0.169 RESID 114 (V): N 121.457 121.457 120.024 1.433 RESID 114 (V): HA 3.722 3.722 3.746 -0.024 RESID 114 (V): C 177.737 177.737 177.271 0.466 RESID 114 (V): CA 65.224 65.224 66.428 -1.204 RESID 114 (V): CB 31.753 31.753 31.945 -0.192 RESID 114 (V): H 7.855 7.855 8.545 -0.690 RESID 115 (D): N 120.804 120.804 118.723 2.081 RESID 115 (D): HA 4.455 4.455 4.459 -0.004 RESID 115 (D): C 177.380 177.380 176.903 0.477 RESID 115 (D): CA 55.921 55.921 55.996 -0.075 RESID 115 (D): CB 40.372 40.372 40.742 -0.370 RESID 115 (D): H 8.311 8.311 8.052 0.259 RESID 116 (K): N 119.582 119.582 118.523 1.059 RESID 116 (K): HA 4.095 4.095 4.138 -0.043 RESID 116 (K): C 177.077 177.077 177.864 -0.787 RESID 116 (K): CA 57.711 57.711 57.747 -0.036 RESID 116 (K): CB 33.488 33.488 33.133 0.355 RESID 116 (K): H 7.639 7.639 7.892 -0.253 RESID 117 (H): N 115.246 115.246 112.704 2.542 RESID 117 (H): HA 4.625 4.625 4.804 -0.179 RESID 117 (H): C 175.497 175.497 175.955 -0.458 RESID 117 (H): CA 56.175 56.175 56.494 -0.319 RESID 117 (H): CB 30.475 30.475 32.433 -1.958 RESID 117 (H): H 8.108 8.108 7.977 0.131 RESID 118 (G): N 109.944 109.944 107.822 2.122 RESID 118 (G): C 174.093 174.093 174.422 -0.329 RESID 118 (G): CA 46.064 46.064 44.967 1.097 RESID 118 (G): H 8.153 8.153 7.686 0.467 RESID 119 (I): N 118.468 118.468 122.941 -4.473 RESID 119 (I): HA 4.122 4.122 3.979 0.143 RESID 119 (I): C 174.777 174.777 175.778 -1.001 RESID 119 (I): CA 61.101 61.101 61.482 -0.381 RESID 119 (I): CB 38.631 38.631 37.462 1.169 RESID 119 (I): H 7.828 7.828 8.057 -0.229 N HA C CA CB H RESID 5 (A): 2.245 -0.343 -0.654 1.155 0.799 0.064 RESID 6 (G): -1.197 ----- -0.658 -0.941 ----- 0.016 RESID 7 (A): 0.893 0.125 0.516 -0.533 0.221 -0.044 RESID 8 (I): -1.097 0.033 -1.203 -0.776 -1.824 0.597 RESID 9 (A): -1.333 -0.079 1.420 0.230 0.093 0.111 RESID 10 (K): -4.256 0.040 0.026 -0.512 0.123 -0.308 RESID 11 (L): 1.252 -0.112 -0.191 0.487 1.301 0.440 RESID 12 (I): -2.651 -0.218 ----- 1.672 1.652 -0.085 RESID 13 (P): ----- 0.097 0.314 0.187 -0.242 ----- RESID 14 (K): -0.840 0.041 -0.346 0.478 1.126 -0.727 RESID 15 (L): 1.207 -0.400 -0.290 0.986 -0.167 0.569 RESID 16 (G): -4.361 ----- 1.420 0.510 ----- 0.397 RESID 17 (E): -0.005 0.065 0.724 -0.492 -0.612 0.137 RESID 18 (L): 1.307 -0.395 -0.335 1.388 -0.069 -0.280 RESID 19 (L): -4.591 -0.202 -0.393 0.278 0.323 -0.474 RESID 20 (V): -0.379 0.368 0.370 -2.207 0.609 -0.554 RESID 21 (G): 0.096 ----- 0.460 0.574 ----- -0.270 RESID 22 (E): -1.764 0.003 1.281 1.885 -0.284 0.624 RESID 23 (Y): 0.354 0.677 1.634 0.933 -0.275 0.697 RESID 24 (K): -0.719 -0.408 0.696 0.321 -0.800 0.073 RESID 25 (L): 4.721 -0.161 1.778 0.840 0.511 0.639 RESID 26 (H): 4.210 -0.036 0.007 0.353 0.472 0.435 RESID 27 (K): 1.211 -0.358 0.947 1.862 0.086 0.024 RESID 28 (G): 5.906 ----- 1.171 0.436 ----- 1.444 RESID 29 (V): 1.142 0.154 -0.224 -0.159 -0.084 0.114 RESID 30 (K): 0.850 -0.099 -0.428 1.926 1.608 0.731 RESID 31 (K): -0.333 0.165 -0.388 -0.509 -0.091 -0.009 RESID 32 (N): -0.055 0.078 1.120 0.906 -0.213 -0.293 RESID 33 (I): 0.455 -0.358 -0.606 2.014 0.408 0.355 RESID 34 (E): 2.732 -0.050 1.721 0.752 1.092 0.646 RESID 35 (D): -0.304 -0.034 0.272 0.688 -1.099 0.847 RESID 36 (L): 2.026 -0.090 -1.101 0.622 -0.316 0.520 RESID 37 (L): 0.490 -0.209 0.059 0.823 0.474 0.866 RESID 38 (K): -1.514 0.067 0.584 0.300 0.040 -0.224 RESID 39 (E): 0.351 0.203 0.390 -0.215 -0.082 0.127 RESID 40 (L): -1.259 0.049 0.941 -0.008 1.095 0.974 RESID 41 (K): 1.924 -0.093 1.216 1.353 -0.055 0.009 RESID 42 (T): 6.819 -0.161 -0.140 1.020 -0.951 -0.206 RESID 43 (M): 1.436 0.005 -0.800 0.449 1.620 0.977 RESID 44 (N): 0.320 0.085 -1.053 0.568 0.440 0.917 RESID 45 (A): -2.759 0.007 1.219 0.696 -0.531 -0.005 RESID 46 (A): -0.792 0.049 0.332 -0.263 -0.297 -0.166 RESID 47 (L): 2.801 0.109 2.073 0.272 0.497 0.900 RESID 48 (I): 3.268 -0.100 0.701 1.809 1.230 1.095 RESID 49 (K): 1.225 -0.128 0.346 -0.048 -1.066 -0.073 RESID 50 (I): 3.755 -0.415 0.104 0.246 0.468 -0.630 RESID 51 (G): -1.404 ----- -0.814 -0.534 ----- 0.033 RESID 52 (E): -0.697 0.109 -0.580 -1.117 0.096 -0.130 RESID 53 (V): 5.008 0.044 ----- 1.492 1.966 -0.083 RESID 54 (P): ----- -0.155 ----- 0.016 0.526 ----- RESID 55 (P): ----- -0.196 1.033 0.713 0.042 ----- RESID 56 (D): -3.416 -0.027 -0.604 -0.499 -0.854 0.230 RESID 57 (Q): 1.033 0.154 -0.424 -0.863 0.434 0.573 RESID 58 (L): 0.450 0.307 -0.091 -0.867 2.641 -0.242 RESID 59 (D): 1.679 -0.139 0.309 0.133 -1.057 1.275 RESID 60 (S): 2.383 -0.117 0.690 1.281 -0.656 0.216 RESID 61 (Q): 1.744 -0.088 1.326 0.394 -0.384 0.332 RESID 62 (D): 2.383 0.168 0.077 -0.007 0.345 0.080 RESID 63 (K): 1.907 -0.061 -0.291 0.617 0.456 0.273 RESID 64 (L): 0.184 0.018 0.872 -0.144 0.012 0.240 RESID 65 (W): -1.286 0.110 0.221 0.975 -0.381 0.264 RESID 66 (A): 0.886 0.089 1.343 0.909 -0.272 0.555 RESID 67 (D): 0.016 0.162 0.537 0.065 -0.695 0.281 RESID 68 (E): 3.409 -0.246 0.743 0.738 0.047 0.343 RESID 69 (V): 3.536 -0.505 -0.651 1.011 0.184 1.209 RESID 70 (R): 1.533 -0.318 0.241 1.196 -0.251 -0.338 RESID 71 (E): -1.320 -0.038 -0.149 0.389 0.526 -0.501 RESID 72 (L): -0.222 0.021 0.135 0.256 -0.111 0.534 RESID 73 (S): -0.020 -0.195 -1.061 0.989 -0.758 0.349 RESID 74 (Y): 1.321 0.214 0.904 -0.786 -0.830 -0.503 RESID 75 (V): 2.889 -0.152 1.340 1.310 0.108 -0.127 RESID 76 (I): -0.661 0.045 -1.163 0.489 0.065 0.842 RESID 77 (E): 0.709 -0.329 -1.326 1.063 0.569 0.527 RESID 78 (D): -2.039 0.024 -0.557 0.651 1.746 -0.032 RESID 79 (A): -1.328 -0.079 1.181 0.058 -0.037 -0.373 RESID 80 (V): 6.048 -0.179 -0.398 2.077 -0.339 1.224 RESID 81 (D): 0.306 0.176 1.347 0.709 -0.651 0.562 RESID 82 (K): 0.001 -0.023 -0.291 0.303 0.661 0.432 RESID 83 (F): -0.120 -0.118 0.352 1.573 0.553 0.216 RESID 84 (L): -0.224 0.261 1.037 0.983 1.496 0.564 RESID 85 (V): -3.942 0.422 0.339 -1.336 0.146 0.233 RESID 86 (R): 3.417 0.216 -1.429 -2.147 -0.006 0.336 RESID 87 (V): 2.626 0.107 -1.137 -2.065 0.638 0.166 RESID 88 (H): 2.728 0.172 -0.260 0.408 -0.393 -0.279 RESID 89 (G): 1.167 ----- -0.766 -0.505 ----- -0.058 RESID 90 (V): 0.867 -0.314 0.699 1.489 -0.659 0.599 RESID 91 (E): -0.399 0.313 ----- -0.484 1.069 -0.059 RESID 92 (P): ----- -0.004 0.852 0.024 0.029 ----- RESID 93 (D): -2.035 -0.236 ----- 0.430 -2.200 -0.121 RESID 94 (D): -2.629 -0.169 -1.057 -0.994 -0.609 -0.323 RESID 95 (N): -0.780 0.146 -0.863 -1.789 0.200 0.006 RESID 96 (T): -1.224 0.135 -0.802 -2.143 0.807 0.287 RESID 97 (N): 1.764 0.038 -0.358 -0.431 0.273 0.400 RESID 98 (G): 1.567 ----- 0.055 -0.090 ----- 0.585 RESID 99 (F): -0.746 0.193 ----- 0.225 -1.147 -0.272 RESID 100 (K): 1.510 ----- ----- ----- ----- -0.061 RESID 101 (G): 2.094 ----- 1.419 0.663 ----- 0.543 RESID 102 (L): -2.002 0.143 1.904 0.244 -0.016 0.368 RESID 103 (M): 3.739 0.437 0.041 0.132 -0.140 0.226 RESID 104 (K): 2.016 0.050 0.036 0.471 0.443 0.308 RESID 105 (R): -1.703 -0.015 0.030 -0.327 0.680 0.067 RESID 106 (T): 3.980 0.033 -0.051 2.151 -0.344 0.124 RESID 107 (T): 0.247 0.016 0.471 0.382 0.718 0.585 RESID 108 (K): 0.424 -0.114 -0.440 1.099 0.353 -0.023 RESID 109 (L): -1.505 0.156 0.811 0.130 -0.280 -0.297 RESID 110 (L): 2.856 0.106 -0.261 -0.168 0.908 0.578 RESID 111 (K): 0.555 -0.060 -1.210 0.214 0.360 0.383 RESID 112 (K): -3.304 -0.021 0.712 1.097 0.458 -0.770 RESID 113 (V): -2.794 -0.174 -0.564 -1.757 0.114 0.169 RESID 114 (V): 1.433 -0.024 0.466 -1.204 -0.192 -0.690 RESID 115 (D): 2.081 -0.004 0.477 -0.075 -0.370 0.259 RESID 116 (K): 1.059 -0.043 -0.787 -0.036 0.355 -0.253 RESID 117 (H): 2.542 -0.179 -0.458 -0.319 -1.958 0.131 RESID 118 (G): 2.122 ----- -0.329 1.097 ----- 0.467 RESID 119 (I): -4.473 0.143 -1.001 -0.381 1.169 -0.229 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 111 Average Difference: -0.547 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 124 Average Difference: -0.020 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 109 Average Difference: -0.146 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 115 Average Difference: -0.274 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 106 Average Difference: -0.120 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 111 Average Difference: -0.209 +/- 0.454 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.683 0.066 RESID 4 (N): C 175.260 175.260 175.431 -0.171 RESID 4 (N): CA 53.831 53.831 54.032 -0.201 RESID 4 (N): CB 38.681 38.681 38.503 0.178 RESID 5 (A): N 123.648 123.648 122.798 0.850 RESID 5 (A): HA 4.290 4.290 4.628 -0.338 RESID 5 (A): C 178.256 178.256 178.676 -0.420 RESID 5 (A): CA 53.081 53.081 51.773 1.308 RESID 5 (A): CB 19.025 19.025 19.141 -0.116 RESID 5 (A): H 8.520 8.520 8.143 0.377 RESID 6 (G): N 107.044 107.044 108.089 -1.045 RESID 6 (G): C 174.961 174.961 175.459 -0.498 RESID 6 (G): CA 45.830 45.830 46.964 -1.134 RESID 6 (G): H 8.350 8.350 7.934 0.416 RESID 7 (A): N 123.366 123.366 123.883 -0.517 RESID 7 (A): HA 4.216 4.216 4.076 0.140 RESID 7 (A): C 179.006 179.006 179.202 -0.196 RESID 7 (A): CA 53.703 53.703 54.653 -0.950 RESID 7 (A): CB 18.844 18.844 18.428 0.416 RESID 7 (A): H 8.078 8.078 8.085 -0.007 RESID 8 (I): N 117.376 117.376 118.520 -1.144 RESID 8 (I): HA 3.780 3.780 3.715 0.065 RESID 8 (I): C 177.032 177.032 178.356 -1.324 RESID 8 (I): CA 63.158 63.158 64.231 -1.073 RESID 8 (I): CB 36.289 36.289 37.985 -1.696 RESID 8 (I): H 7.943 7.943 7.503 0.440 RESID 9 (A): N 121.414 121.414 123.015 -1.601 RESID 9 (A): HA 3.933 3.933 4.014 -0.081 RESID 9 (A): C 180.515 180.515 179.483 1.032 RESID 9 (A): CA 55.098 55.098 54.932 0.166 RESID 9 (A): CB 18.161 18.161 18.115 0.046 RESID 9 (A): H 8.062 8.062 7.671 0.391 RESID 10 (K): N 114.594 114.594 118.219 -3.625 RESID 10 (K): HA 4.164 4.164 4.126 0.038 RESID 10 (K): C 178.099 178.099 178.233 -0.134 RESID 10 (K): CA 57.840 57.840 58.487 -0.647 RESID 10 (K): CB 32.469 32.469 32.329 0.140 RESID 10 (K): H 7.554 7.554 7.967 -0.413 RESID 11 (L): N 119.662 119.662 119.162 0.500 RESID 11 (L): HA 4.078 4.078 4.151 -0.073 RESID 11 (L): C 177.930 177.930 178.283 -0.353 RESID 11 (L): CA 56.556 56.556 56.425 0.131 RESID 11 (L): CB 43.088 43.088 41.791 1.297 RESID 11 (L): H 7.814 7.814 7.579 0.235 RESID 12 (I): N 117.945 117.945 120.550 -2.605 RESID 12 (I): HA 3.692 3.692 3.921 -0.229 RESID 12 (I): CA 67.629 67.629 65.989 1.640 RESID 12 (I): CB 36.410 36.410 34.763 1.647 RESID 12 (I): H 7.426 7.426 7.409 0.017 RESID 13 (P): HA 4.403 4.403 4.322 0.081 RESID 13 (P): C 179.030 179.030 178.806 0.224 RESID 13 (P): CA 65.244 65.244 65.176 0.068 RESID 13 (P): CB 30.809 30.809 31.009 -0.200 RESID 14 (K): N 117.855 117.855 118.963 -1.108 RESID 14 (K): HA 4.145 4.145 4.074 0.071 RESID 14 (K): C 178.565 178.565 178.874 -0.309 RESID 14 (K): CA 59.433 59.433 59.009 0.424 RESID 14 (K): CB 32.925 32.925 31.861 1.064 RESID 14 (K): H 6.685 6.685 7.457 -0.772 RESID 15 (L): N 118.008 118.008 116.578 1.430 RESID 15 (L): HA 4.003 4.003 4.413 -0.410 RESID 15 (L): C 178.662 178.662 179.289 -0.627 RESID 15 (L): CA 57.712 57.712 56.474 1.238 RESID 15 (L): CB 41.999 41.999 42.094 -0.095 RESID 15 (L): H 8.148 8.148 7.521 0.627 RESID 16 (G): N 103.895 103.895 108.916 -5.021 RESID 16 (G): C 176.838 176.838 176.707 0.131 RESID 16 (G): CA 47.365 47.365 47.164 0.201 RESID 16 (G): H 8.104 8.104 7.742 0.362 RESID 17 (E): N 121.655 121.655 122.150 -0.495 RESID 17 (E): HA 4.133 4.133 4.221 -0.088 RESID 17 (E): C 179.007 179.007 179.235 -0.228 RESID 17 (E): CA 58.811 58.811 58.874 -0.063 RESID 17 (E): CB 29.133 29.133 29.525 -0.392 RESID 17 (E): H 7.817 7.817 7.906 -0.089 RESID 18 (L): N 117.834 117.834 119.165 -1.331 RESID 18 (L): HA 4.118 4.118 4.529 -0.411 RESID 18 (L): C 177.658 177.658 177.090 0.568 RESID 18 (L): CA 57.029 57.029 55.036 1.993 RESID 18 (L): CB 41.670 41.670 41.173 0.497 RESID 18 (L): H 7.389 7.389 7.936 -0.547 RESID 19 (L): N 113.694 113.694 117.865 -4.171 RESID 19 (L): HA 4.162 4.162 4.463 -0.301 RESID 19 (L): C 178.123 178.123 178.054 0.069 RESID 19 (L): CA 55.852 55.852 55.406 0.446 RESID 19 (L): CB 42.220 42.220 42.053 0.167 RESID 19 (L): H 7.269 7.269 7.877 -0.608 RESID 20 (V): N 112.778 112.778 116.672 -3.894 RESID 20 (V): HA 4.443 4.443 4.118 0.325 RESID 20 (V): C 177.021 177.021 176.556 0.465 RESID 20 (V): CA 61.855 61.855 63.133 -1.278 RESID 20 (V): CB 32.778 32.778 32.497 0.281 RESID 20 (V): H 7.356 7.356 7.518 -0.162 RESID 21 (G): N 108.962 108.962 109.952 -0.990 RESID 21 (G): C 173.813 173.813 174.003 -0.190 RESID 21 (G): CA 45.046 45.046 45.211 -0.165 RESID 21 (G): H 7.925 7.925 8.598 -0.673 RESID 22 (E): N 120.607 120.607 120.136 0.471 RESID 22 (E): HA 4.278 4.278 4.522 -0.244 RESID 22 (E): C 175.869 175.869 175.024 0.845 RESID 22 (E): CA 56.030 56.030 55.320 0.710 RESID 22 (E): CB 28.681 28.681 28.992 -0.311 RESID 22 (E): H 8.300 8.300 8.547 -0.247 RESID 23 (Y): N 120.738 120.738 121.159 -0.421 RESID 23 (Y): HA 4.557 4.557 4.682 -0.125 RESID 23 (Y): C 175.264 175.264 175.288 -0.024 RESID 23 (Y): CA 57.561 57.561 57.346 0.215 RESID 23 (Y): CB 39.246 39.246 40.505 -1.259 RESID 23 (Y): H 7.756 7.756 7.834 -0.078 RESID 24 (K): N 122.095 122.095 123.463 -1.368 RESID 24 (K): HA 4.183 4.183 4.662 -0.479 RESID 24 (K): C 175.742 175.742 174.583 1.159 RESID 24 (K): CA 56.118 56.118 56.325 -0.207 RESID 24 (K): CB 30.719 30.719 31.077 -0.358 RESID 24 (K): H 8.692 8.692 8.674 0.018 RESID 25 (L): N 121.123 121.123 119.070 2.053 RESID 25 (L): HA 4.492 4.492 4.411 0.081 RESID 25 (L): C 177.487 177.487 176.363 1.124 RESID 25 (L): CA 54.334 54.334 53.615 0.719 RESID 25 (L): CB 43.758 43.758 44.294 -0.536 RESID 25 (L): H 8.088 8.088 7.576 0.512 RESID 26 (H): N 122.993 122.993 119.376 3.617 RESID 26 (H): HA 4.501 4.501 4.606 -0.105 RESID 26 (H): C 176.716 176.716 176.326 0.390 RESID 26 (H): CA 57.197 57.197 55.677 1.520 RESID 26 (H): CB 31.357 31.357 30.689 0.668 RESID 26 (H): H 8.882 8.882 8.230 0.652 RESID 27 (K): N 124.894 124.894 123.926 0.968 RESID 27 (K): HA 3.948 3.948 4.231 -0.283 RESID 27 (K): C 178.873 178.873 178.521 0.352 RESID 27 (K): CA 60.011 60.011 58.281 1.730 RESID 27 (K): CB 32.442 32.442 32.391 0.051 RESID 27 (K): H 8.699 8.699 8.686 0.013 RESID 28 (G): N 111.258 111.258 107.468 3.790 RESID 28 (G): C 176.131 176.131 176.035 0.096 RESID 28 (G): CA 46.490 46.490 46.931 -0.441 RESID 28 (G): H 9.814 9.814 8.611 1.203 RESID 29 (V): N 122.719 122.719 121.829 0.890 RESID 29 (V): HA 3.892 3.892 3.609 0.283 RESID 29 (V): C 177.628 177.628 177.875 -0.247 RESID 29 (V): CA 65.520 65.520 65.189 0.330 RESID 29 (V): CB 31.742 31.742 31.003 0.739 RESID 29 (V): H 7.431 7.431 7.464 -0.033 RESID 30 (K): N 119.791 119.791 119.324 0.467 RESID 30 (K): HA 3.635 3.635 4.054 -0.419 RESID 30 (K): C 177.666 177.666 179.140 -1.474 RESID 30 (K): CA 61.024 61.024 59.031 1.993 RESID 30 (K): CB 32.405 32.405 31.603 0.802 RESID 30 (K): H 8.255 8.255 8.089 0.166 RESID 31 (K): N 117.918 117.918 118.584 -0.666 RESID 31 (K): HA 4.116 4.116 4.130 -0.014 RESID 31 (K): C 177.784 177.784 179.077 -1.293 RESID 31 (K): CA 58.703 58.703 59.276 -0.573 RESID 31 (K): CB 31.845 31.845 32.101 -0.256 RESID 31 (K): H 7.689 7.689 7.905 -0.216 RESID 32 (N): N 116.347 116.347 116.401 -0.054 RESID 32 (N): HA 4.520 4.520 4.362 0.158 RESID 32 (N): C 177.764 177.764 177.069 0.695 RESID 32 (N): CA 56.315 56.315 55.949 0.366 RESID 32 (N): CB 38.632 38.632 38.568 0.064 RESID 32 (N): H 7.556 7.556 7.842 -0.286 RESID 33 (I): N 120.592 120.592 119.863 0.729 RESID 33 (I): HA 3.282 3.282 3.799 -0.517 RESID 33 (I): C 177.074 177.074 177.600 -0.526 RESID 33 (I): CA 65.888 65.888 63.240 2.648 RESID 33 (I): CB 37.178 37.178 37.101 0.077 RESID 33 (I): H 8.236 8.236 7.404 0.832 RESID 34 (E): N 120.595 120.595 119.899 0.696 RESID 34 (E): HA 3.788 3.788 3.877 -0.089 RESID 34 (E): C 179.739 179.739 178.793 0.946 RESID 34 (E): CA 60.239 60.239 59.815 0.424 RESID 34 (E): CB 29.845 29.845 28.815 1.030 RESID 34 (E): H 8.551 8.551 8.738 -0.187 RESID 35 (D): N 120.600 120.600 120.079 0.521 RESID 35 (D): HA 4.412 4.412 4.491 -0.079 RESID 35 (D): C 178.681 178.681 178.530 0.151 RESID 35 (D): CA 57.462 57.462 57.059 0.403 RESID 35 (D): CB 39.750 39.750 41.087 -1.337 RESID 35 (D): H 8.670 8.670 7.772 0.898 RESID 36 (L): N 123.004 123.004 120.177 2.827 RESID 36 (L): HA 4.095 4.095 4.201 -0.106 RESID 36 (L): C 178.035 178.035 179.037 -1.002 RESID 36 (L): CA 58.028 58.028 57.347 0.680 RESID 36 (L): CB 41.876 41.876 42.352 -0.476 RESID 36 (L): H 8.166 8.166 7.790 0.376 RESID 37 (L): N 120.178 120.178 120.369 -0.191 RESID 37 (L): HA 3.856 3.856 4.101 -0.245 RESID 37 (L): C 178.128 178.128 178.044 0.084 RESID 37 (L): CA 58.675 58.675 57.602 1.073 RESID 37 (L): CB 42.155 42.155 41.633 0.522 RESID 37 (L): H 8.736 8.736 8.458 0.278 RESID 38 (K): N 118.110 118.110 119.462 -1.352 RESID 38 (K): HA 3.933 3.933 3.896 0.037 RESID 38 (K): C 179.533 179.533 178.812 0.721 RESID 38 (K): CA 60.273 60.273 60.076 0.197 RESID 38 (K): CB 32.277 32.277 32.246 0.031 RESID 38 (K): H 7.770 7.770 8.181 -0.411 RESID 39 (E): N 119.265 119.265 118.750 0.515 RESID 39 (E): HA 4.302 4.302 4.148 0.154 RESID 39 (E): C 179.720 179.720 178.874 0.846 RESID 39 (E): CA 58.758 58.758 59.121 -0.363 RESID 39 (E): CB 29.590 29.590 29.656 -0.066 RESID 39 (E): H 7.709 7.709 7.593 0.116 RESID 40 (L): N 119.007 119.007 119.894 -0.887 RESID 40 (L): HA 4.050 4.050 4.239 -0.189 RESID 40 (L): C 179.690 179.690 178.942 0.748 RESID 40 (L): CA 57.651 57.651 56.845 0.806 RESID 40 (L): CB 41.685 41.685 40.884 0.801 RESID 40 (L): H 8.851 8.851 7.743 1.108 RESID 41 (K): N 120.500 120.500 119.822 0.678 RESID 41 (K): HA 3.952 3.952 4.027 -0.075 RESID 41 (K): C 180.223 180.223 179.267 0.956 RESID 41 (K): CA 60.891 60.891 59.816 1.075 RESID 41 (K): CB 32.067 32.067 31.950 0.117 RESID 41 (K): H 8.482 8.482 8.268 0.214 RESID 42 (T): N 119.555 119.555 114.536 5.019 RESID 42 (T): HA 4.000 4.000 4.178 -0.178 RESID 42 (T): C 176.633 176.633 176.569 0.064 RESID 42 (T): CA 66.574 66.574 64.881 1.693 RESID 42 (T): CB 67.924 67.924 68.814 -0.890 RESID 42 (T): H 7.863 7.863 7.513 0.350 RESID 43 (M): N 122.839 122.839 120.829 2.010 RESID 43 (M): HA 4.022 4.022 3.989 0.033 RESID 43 (M): C 177.290 177.290 177.570 -0.280 RESID 43 (M): CA 59.731 59.731 60.420 -0.689 RESID 43 (M): CB 33.610 33.610 32.438 1.172 RESID 43 (M): H 8.714 8.714 7.804 0.910 RESID 44 (N): N 118.049 118.049 117.262 0.787 RESID 44 (N): HA 4.374 4.374 4.342 0.032 RESID 44 (N): C 176.297 176.297 177.203 -0.906 RESID 44 (N): CA 56.894 56.894 56.334 0.560 RESID 44 (N): CB 39.406 39.406 38.864 0.542 RESID 44 (N): H 8.988 8.988 7.857 1.131 RESID 45 (A): N 119.260 119.260 121.278 -2.018 RESID 45 (A): HA 4.066 4.066 4.209 -0.143 RESID 45 (A): C 180.476 180.476 178.911 1.565 RESID 45 (A): CA 55.268 55.268 54.412 0.856 RESID 45 (A): CB 17.688 17.688 18.323 -0.635 RESID 45 (A): H 7.675 7.675 7.508 0.167 RESID 46 (A): N 121.126 121.126 123.256 -2.130 RESID 46 (A): HA 4.116 4.116 4.120 -0.004 RESID 46 (A): C 179.314 179.314 179.162 0.152 RESID 46 (A): CA 54.986 54.986 55.303 -0.317 RESID 46 (A): CB 18.222 18.222 18.663 -0.441 RESID 46 (A): H 7.872 7.872 7.487 0.385 RESID 47 (L): N 119.328 119.328 116.278 3.050 RESID 47 (L): HA 4.191 4.191 4.005 0.186 RESID 47 (L): C 180.403 180.403 178.543 1.860 RESID 47 (L): CA 58.046 58.046 58.015 0.031 RESID 47 (L): CB 41.950 41.950 41.383 0.567 RESID 47 (L): H 8.529 8.529 7.597 0.932 RESID 48 (I): N 121.653 121.653 118.747 2.906 RESID 48 (I): HA 3.702 3.702 3.674 0.028 RESID 48 (I): C 178.730 178.730 178.254 0.476 RESID 48 (I): CA 64.910 64.910 65.095 -0.185 RESID 48 (I): CB 37.912 37.912 37.620 0.292 RESID 48 (I): H 8.386 8.386 7.064 1.322 RESID 49 (K): N 119.896 119.896 120.034 -0.138 RESID 49 (K): HA 4.043 4.043 4.127 -0.084 RESID 49 (K): C 179.999 179.999 179.124 0.875 RESID 49 (K): CA 59.057 59.057 59.373 -0.317 RESID 49 (K): CB 31.961 31.961 32.457 -0.496 RESID 49 (K): H 7.456 7.456 7.673 -0.217 RESID 50 (I): N 119.964 119.964 114.800 5.164 RESID 50 (I): HA 3.736 3.736 4.055 -0.319 RESID 50 (I): C 177.960 177.960 177.178 0.782 RESID 50 (I): CA 64.349 64.349 63.982 0.367 RESID 50 (I): CB 38.132 38.132 37.837 0.295 RESID 50 (I): H 8.154 8.154 8.436 -0.282 RESID 51 (G): N 106.709 106.709 106.074 0.635 RESID 51 (G): C 174.461 174.461 175.259 -0.798 RESID 51 (G): CA 45.909 45.909 45.508 0.401 RESID 51 (G): H 7.932 7.932 7.618 0.314 RESID 52 (E): N 118.736 118.736 118.735 0.001 RESID 52 (E): HA 4.320 4.320 4.368 -0.048 RESID 52 (E): C 176.789 176.789 177.519 -0.730 RESID 52 (E): CA 56.274 56.274 57.030 -0.756 RESID 52 (E): CB 30.112 30.112 30.334 -0.222 RESID 52 (E): H 7.597 7.597 7.714 -0.117 RESID 53 (V): N 122.982 122.982 119.148 3.834 RESID 53 (V): HA 4.261 4.261 4.196 0.065 RESID 53 (V): CA 60.385 60.385 58.895 1.490 RESID 53 (V): CB 32.822 32.822 30.789 2.033 RESID 53 (V): H 7.511 7.511 7.371 0.140 RESID 54 (P): HA 4.645 4.645 4.797 -0.152 RESID 54 (P): CA 61.578 61.578 61.563 0.015 RESID 54 (P): CB 31.535 31.535 31.033 0.502 RESID 55 (P): HA 4.191 4.191 4.325 -0.134 RESID 55 (P): C 178.258 178.258 176.649 1.609 RESID 55 (P): CA 65.428 65.428 64.312 1.116 RESID 55 (P): CB 31.846 31.846 31.975 -0.129 RESID 56 (D): N 114.117 114.117 116.516 -2.399 RESID 56 (D): HA 4.491 4.491 4.503 -0.012 RESID 56 (D): C 176.696 176.696 177.387 -0.691 RESID 56 (D): CA 55.138 55.138 55.813 -0.675 RESID 56 (D): CB 39.726 39.726 41.096 -1.370 RESID 56 (D): H 8.489 8.489 8.394 0.095 RESID 57 (Q): N 117.641 117.641 117.135 0.506 RESID 57 (Q): HA 4.374 4.374 4.342 0.032 RESID 57 (Q): C 175.765 175.765 176.899 -1.134 RESID 57 (Q): CA 55.290 55.290 55.618 -0.328 RESID 57 (Q): CB 29.646 29.646 29.711 -0.065 RESID 57 (Q): H 8.206 8.206 7.654 0.552 RESID 58 (L): N 122.141 122.141 123.289 -1.148 RESID 58 (L): HA 4.450 4.450 4.136 0.314 RESID 58 (L): C 176.849 176.849 176.365 0.484 RESID 58 (L): CA 54.995 54.995 55.535 -0.541 RESID 58 (L): CB 43.231 43.231 42.412 0.819 RESID 58 (L): H 7.152 7.152 7.574 -0.422 RESID 59 (D): N 125.643 125.643 122.013 3.630 RESID 59 (D): HA 4.719 4.719 4.931 -0.212 RESID 59 (D): C 177.249 177.249 176.840 0.409 RESID 59 (D): CA 53.403 53.403 53.024 0.379 RESID 59 (D): CB 42.232 42.232 43.134 -0.902 RESID 59 (D): H 9.312 9.312 8.213 1.099 RESID 60 (S): N 116.550 116.550 114.892 1.658 RESID 60 (S): HA 4.124 4.124 4.233 -0.109 RESID 60 (S): C 176.840 176.840 176.519 0.321 RESID 60 (S): CA 61.722 61.722 61.468 0.254 RESID 60 (S): CB 62.815 62.815 63.353 -0.538 RESID 60 (S): H 8.647 8.647 8.444 0.203 RESID 61 (Q): N 121.394 121.394 119.992 1.402 RESID 61 (Q): HA 4.131 4.131 4.166 -0.035 RESID 61 (Q): C 178.629 178.629 177.677 0.952 RESID 61 (Q): CA 58.753 58.753 59.136 -0.383 RESID 61 (Q): CB 28.253 28.253 28.101 0.152 RESID 61 (Q): H 8.453 8.453 8.685 -0.232 RESID 62 (D): N 122.187 122.187 118.868 3.319 RESID 62 (D): HA 4.619 4.619 4.561 0.058 RESID 62 (D): C 178.318 178.318 178.606 -0.288 RESID 62 (D): CA 57.462 57.462 57.736 -0.274 RESID 62 (D): CB 41.036 41.036 40.010 1.026 RESID 62 (D): H 8.311 8.311 8.812 -0.501 RESID 63 (K): N 120.325 120.325 119.152 1.173 RESID 63 (K): HA 4.009 4.009 4.109 -0.100 RESID 63 (K): C 178.765 178.765 179.087 -0.322 RESID 63 (K): CA 59.753 59.753 58.776 0.977 RESID 63 (K): CB 32.453 32.453 31.956 0.496 RESID 63 (K): H 7.923 7.923 7.714 0.209 RESID 64 (L): N 119.491 119.491 119.310 0.181 RESID 64 (L): HA 4.226 4.226 4.154 0.072 RESID 64 (L): C 179.526 179.526 178.933 0.593 RESID 64 (L): CA 57.798 57.798 58.052 -0.254 RESID 64 (L): CB 41.775 41.775 41.695 0.080 RESID 64 (L): H 7.820 7.820 7.302 0.518 RESID 65 (W): N 120.674 120.674 121.944 -1.270 RESID 65 (W): HA 4.308 4.308 4.476 -0.168 RESID 65 (W): C 177.379 177.379 177.655 -0.276 RESID 65 (W): CA 61.802 61.802 60.154 1.648 RESID 65 (W): CB 28.411 28.411 29.012 -0.601 RESID 65 (W): H 8.196 8.196 8.262 -0.066 RESID 66 (A): N 120.606 120.606 119.959 0.647 RESID 66 (A): HA 3.709 3.709 3.427 0.282 RESID 66 (A): C 180.376 180.376 179.426 0.950 RESID 66 (A): CA 55.564 55.564 54.936 0.628 RESID 66 (A): CB 17.654 17.654 17.749 -0.095 RESID 66 (A): H 8.305 8.305 8.183 0.122 RESID 67 (D): N 119.175 119.175 118.347 0.828 RESID 67 (D): HA 4.450 4.450 4.369 0.081 RESID 67 (D): C 178.757 178.757 178.109 0.648 RESID 67 (D): CA 57.492 57.492 57.211 0.281 RESID 67 (D): CB 40.154 40.154 40.961 -0.807 RESID 67 (D): H 7.945 7.945 7.619 0.326 RESID 68 (E): N 122.322 122.322 120.141 2.181 RESID 68 (E): HA 4.015 4.015 4.371 -0.356 RESID 68 (E): C 180.055 180.055 179.184 0.871 RESID 68 (E): CA 60.110 60.110 59.042 1.068 RESID 68 (E): CB 29.647 29.647 29.757 -0.110 RESID 68 (E): H 8.168 8.168 7.720 0.448 RESID 69 (V): N 122.135 122.135 117.977 4.158 RESID 69 (V): HA 3.252 3.252 3.767 -0.515 RESID 69 (V): C 177.736 177.736 177.418 0.318 RESID 69 (V): CA 66.539 66.539 65.336 1.203 RESID 69 (V): CB 31.242 31.242 31.040 0.202 RESID 69 (V): H 8.424 8.424 7.501 0.923 RESID 70 (R): N 121.373 121.373 119.289 2.084 RESID 70 (R): HA 3.692 3.692 4.093 -0.401 RESID 70 (R): C 179.117 179.117 178.802 0.315 RESID 70 (R): CA 60.165 60.165 58.684 1.481 RESID 70 (R): CB 29.654 29.654 30.063 -0.409 RESID 70 (R): H 7.916 7.916 7.341 0.575 RESID 71 (E): N 119.075 119.075 119.812 -0.737 RESID 71 (E): HA 4.063 4.063 4.025 0.038 RESID 71 (E): C 179.119 179.119 179.012 0.107 RESID 71 (E): CA 59.687 59.687 59.058 0.629 RESID 71 (E): CB 29.270 29.270 28.633 0.637 RESID 71 (E): H 8.031 8.031 8.336 -0.305 RESID 72 (L): N 120.503 120.503 121.150 -0.647 RESID 72 (L): HA 4.057 4.057 4.088 -0.031 RESID 72 (L): C 178.734 178.734 178.641 0.093 RESID 72 (L): CA 57.422 57.422 57.002 0.420 RESID 72 (L): CB 41.408 41.408 41.795 -0.387 RESID 72 (L): H 8.175 8.175 7.672 0.503 RESID 73 (S): N 115.243 115.243 116.391 -1.148 RESID 73 (S): HA 3.824 3.824 4.049 -0.225 RESID 73 (S): C 175.697 175.697 176.659 -0.962 RESID 73 (S): CA 62.384 62.384 61.575 0.809 RESID 73 (S): CB 62.093 62.093 62.858 -0.764 RESID 73 (S): H 8.411 8.411 8.212 0.199 RESID 74 (Y): N 121.342 121.342 123.349 -2.007 RESID 74 (Y): HA 4.491 4.491 4.214 0.277 RESID 74 (Y): C 178.747 178.747 177.713 1.034 RESID 74 (Y): CA 60.435 60.435 61.277 -0.842 RESID 74 (Y): CB 37.507 37.507 38.465 -0.958 RESID 74 (Y): H 7.314 7.314 7.950 -0.636 RESID 75 (V): N 120.779 120.779 117.960 2.819 RESID 75 (V): HA 3.861 3.861 3.845 0.016 RESID 75 (V): C 179.788 179.788 178.509 1.279 RESID 75 (V): CA 66.048 66.048 65.699 0.349 RESID 75 (V): CB 31.714 31.714 31.587 0.127 RESID 75 (V): H 7.740 7.740 7.743 -0.003 RESID 76 (I): N 120.598 120.598 120.902 -0.304 RESID 76 (I): HA 3.700 3.700 3.603 0.097 RESID 76 (I): C 177.066 177.066 178.249 -1.183 RESID 76 (I): CA 65.919 65.919 65.285 0.634 RESID 76 (I): CB 37.385 37.385 37.355 0.030 RESID 76 (I): H 8.584 8.584 7.365 1.219 RESID 77 (E): N 120.468 120.468 119.484 0.984 RESID 77 (E): HA 3.649 3.649 3.910 -0.261 RESID 77 (E): C 177.502 177.502 178.698 -1.196 RESID 77 (E): CA 60.862 60.862 59.790 1.072 RESID 77 (E): CB 29.352 29.352 28.703 0.649 RESID 77 (E): H 8.445 8.445 7.809 0.636 RESID 78 (D): N 117.382 117.382 119.628 -2.246 RESID 78 (D): HA 4.391 4.391 4.311 0.080 RESID 78 (D): C 177.382 177.382 178.089 -0.707 RESID 78 (D): CA 57.495 57.495 56.772 0.723 RESID 78 (D): CB 41.935 41.935 39.982 1.953 RESID 78 (D): H 7.885 7.885 7.816 0.069 RESID 79 (A): N 120.171 120.171 121.840 -1.669 RESID 79 (A): HA 4.050 4.050 4.008 0.043 RESID 79 (A): C 181.193 181.193 178.906 2.287 RESID 79 (A): CA 55.055 55.055 55.019 0.036 RESID 79 (A): CB 18.420 18.420 18.669 -0.249 RESID 79 (A): H 7.754 7.754 7.889 -0.135 RESID 80 (V): N 119.541 119.541 112.550 6.991 RESID 80 (V): HA 3.677 3.677 4.082 -0.405 RESID 80 (V): C 177.096 177.096 177.848 -0.752 RESID 80 (V): CA 67.084 67.084 64.249 2.835 RESID 80 (V): CB 31.443 31.443 31.994 -0.551 RESID 80 (V): H 8.635 8.635 7.426 1.209 RESID 81 (D): N 121.140 121.140 122.085 -0.945 RESID 81 (D): HA 4.469 4.469 4.265 0.204 RESID 81 (D): C 179.569 179.569 177.994 1.575 RESID 81 (D): CA 57.929 57.929 57.747 0.182 RESID 81 (D): CB 39.935 39.935 40.706 -0.771 RESID 81 (D): H 8.575 8.575 8.473 0.102 RESID 82 (K): N 118.159 118.159 118.163 -0.004 RESID 82 (K): HA 4.021 4.021 4.000 0.021 RESID 82 (K): C 178.890 178.890 178.915 -0.025 RESID 82 (K): CA 59.067 59.067 58.385 0.682 RESID 82 (K): CB 32.587 32.587 31.861 0.726 RESID 82 (K): H 8.079 8.079 7.618 0.461 RESID 83 (F): N 120.900 120.900 120.051 0.849 RESID 83 (F): HA 4.276 4.276 4.169 0.107 RESID 83 (F): C 177.269 177.269 176.881 0.388 RESID 83 (F): CA 60.943 60.943 61.822 -0.879 RESID 83 (F): CB 39.747 39.747 39.171 0.576 RESID 83 (F): H 8.015 8.015 8.188 -0.173 RESID 84 (L): N 118.209 118.209 116.500 1.709 RESID 84 (L): HA 3.942 3.942 4.436 -0.494 RESID 84 (L): C 178.774 178.774 178.537 0.237 RESID 84 (L): CA 57.170 57.170 57.475 -0.305 RESID 84 (L): CB 42.193 42.193 41.185 1.008 RESID 84 (L): H 8.338 8.338 7.705 0.633 RESID 85 (V): N 116.078 116.078 119.366 -3.288 RESID 85 (V): HA 3.991 3.991 3.852 0.139 RESID 85 (V): C 177.252 177.252 177.061 0.191 RESID 85 (V): CA 64.180 64.180 65.603 -1.423 RESID 85 (V): CB 31.890 31.890 31.080 0.810 RESID 85 (V): H 7.447 7.447 7.833 -0.386 RESID 86 (R): N 120.842 120.842 117.303 3.539 RESID 86 (R): HA 4.227 4.227 4.153 0.074 RESID 86 (R): C 177.520 177.520 179.330 -1.810 RESID 86 (R): CA 57.059 57.059 57.851 -0.792 RESID 86 (R): CB 30.263 30.263 30.172 0.091 RESID 86 (R): H 7.598 7.598 7.443 0.155 RESID 87 (V): N 119.293 119.293 117.137 2.156 RESID 87 (V): HA 3.825 3.825 3.832 -0.007 RESID 87 (V): C 176.121 176.121 176.933 -0.812 RESID 87 (V): CA 63.438 63.438 65.275 -1.837 RESID 87 (V): CB 31.772 31.772 30.699 1.073 RESID 87 (V): H 7.994 7.994 7.651 0.343 RESID 88 (H): N 120.016 120.016 118.453 1.563 RESID 88 (H): HA 4.637 4.637 4.375 0.262 RESID 88 (H): C 175.639 175.639 176.029 -0.390 RESID 88 (H): CA 56.351 56.351 56.427 -0.076 RESID 88 (H): CB 29.681 29.681 30.774 -1.093 RESID 88 (H): H 7.969 7.969 8.094 -0.125 RESID 89 (G): N 109.587 109.587 106.519 3.068 RESID 89 (G): C 173.730 173.730 174.138 -0.408 RESID 89 (G): CA 45.169 45.169 45.052 0.117 RESID 89 (G): H 8.083 8.083 7.902 0.181 RESID 90 (V): N 118.224 118.224 122.364 -4.140 RESID 90 (V): HA 4.138 4.138 3.852 0.286 RESID 90 (V): C 176.018 176.018 175.690 0.328 RESID 90 (V): CA 62.425 62.425 62.898 -0.472 RESID 90 (V): CB 32.616 32.616 32.508 0.108 RESID 90 (V): H 7.944 7.944 7.845 0.099 RESID 91 (E): N 124.313 124.313 123.620 0.693 RESID 91 (E): HA 4.606 4.606 4.756 -0.150 RESID 91 (E): CA 54.176 54.176 53.248 0.928 RESID 91 (E): CB 29.760 29.760 29.442 0.318 RESID 91 (E): H 8.423 8.423 8.280 0.143 RESID 92 (P): HA 4.337 4.337 4.503 -0.166 RESID 92 (P): C 176.504 176.504 175.862 0.642 RESID 92 (P): CA 63.372 63.372 62.965 0.408 RESID 92 (P): CB 32.167 32.167 32.522 -0.355 RESID 93 (D): N 120.275 120.275 118.686 1.589 RESID 93 (D): HA 4.572 4.572 4.768 -0.196 RESID 93 (D): CA 53.970 53.970 53.320 0.650 RESID 93 (D): CB 41.515 41.515 43.421 -1.906 RESID 93 (D): H 8.286 8.286 8.249 0.037 RESID 94 (D): N 121.181 121.181 118.676 2.505 RESID 94 (D): HA 4.565 4.565 4.530 0.035 RESID 94 (D): C 176.474 176.474 176.939 -0.465 RESID 94 (D): CA 54.373 54.373 55.813 -1.440 RESID 94 (D): CB 41.225 41.225 41.123 0.102 RESID 94 (D): H 8.259 8.259 8.713 -0.454 RESID 95 (N): N 118.728 118.728 118.031 0.697 RESID 95 (N): HA 4.694 4.694 4.649 0.045 RESID 95 (N): C 176.272 176.272 176.982 -0.710 RESID 95 (N): CA 53.986 53.986 55.359 -1.373 RESID 95 (N): CB 38.729 38.729 39.076 -0.347 RESID 95 (N): H 8.474 8.474 8.217 0.257 RESID 96 (T): N 113.868 113.868 114.976 -1.108 RESID 96 (T): HA 4.220 4.220 4.244 -0.024 RESID 96 (T): C 175.107 175.107 175.870 -0.763 RESID 96 (T): CA 63.200 63.200 64.663 -1.463 RESID 96 (T): CB 69.475 69.475 68.720 0.755 RESID 96 (T): H 8.263 8.263 7.762 0.501 RESID 97 (N): N 119.954 119.954 118.256 1.698 RESID 97 (N): HA 4.616 4.616 4.585 0.031 RESID 97 (N): C 176.275 176.275 176.411 -0.136 RESID 97 (N): CA 53.956 53.956 54.312 -0.356 RESID 97 (N): CB 38.692 38.692 38.348 0.344 RESID 97 (N): H 8.431 8.431 7.897 0.534 RESID 98 (G): N 108.847 108.847 106.893 1.954 RESID 98 (G): C 175.533 175.533 175.137 0.396 RESID 98 (G): CA 46.011 46.011 46.137 -0.126 RESID 98 (G): H 8.338 8.338 7.640 0.698 RESID 99 (F): N 118.492 118.492 119.817 -1.325 RESID 99 (F): HA 4.248 4.248 4.202 0.046 RESID 99 (F): CA 60.959 60.959 59.825 1.135 RESID 99 (F): CB 38.159 38.159 39.329 -1.170 RESID 99 (F): H 8.370 8.370 8.135 0.235 RESID 100 (K): N 120.987 120.987 120.927 0.060 RESID 100 (K): H 8.256 8.256 8.474 -0.218 RESID 101 (G): N 108.186 108.186 106.542 1.644 RESID 101 (G): C 177.075 177.075 176.007 1.068 RESID 101 (G): CA 46.902 46.902 46.639 0.263 RESID 101 (G): H 8.300 8.300 8.136 0.164 RESID 102 (L): N 121.439 121.439 123.305 -1.866 RESID 102 (L): HA 4.097 4.097 4.082 0.015 RESID 102 (L): C 179.836 179.836 178.356 1.480 RESID 102 (L): CA 57.358 57.358 57.518 -0.160 RESID 102 (L): CB 41.770 41.770 41.990 -0.220 RESID 102 (L): H 7.777 7.777 7.831 -0.054 RESID 103 (M): N 122.290 122.290 118.367 3.923 RESID 103 (M): HA 4.220 4.220 3.890 0.330 RESID 103 (M): C 177.739 177.739 178.132 -0.393 RESID 103 (M): CA 58.739 58.739 58.076 0.663 RESID 103 (M): CB 31.895 31.895 31.822 0.073 RESID 103 (M): H 8.409 8.409 8.152 0.257 RESID 104 (K): N 119.750 119.750 118.692 1.058 RESID 104 (K): HA 4.067 4.067 4.015 0.052 RESID 104 (K): C 179.301 179.301 179.238 0.063 RESID 104 (K): CA 59.764 59.764 58.916 0.848 RESID 104 (K): CB 32.047 32.047 32.118 -0.071 RESID 104 (K): H 7.916 7.916 7.456 0.460 RESID 105 (R): N 117.967 117.967 118.830 -0.863 RESID 105 (R): HA 4.026 4.026 4.155 -0.129 RESID 105 (R): C 178.777 178.777 178.465 0.312 RESID 105 (R): CA 59.364 59.364 59.330 0.034 RESID 105 (R): CB 30.997 30.997 30.427 0.570 RESID 105 (R): H 7.719 7.719 8.060 -0.341 RESID 106 (T): N 117.211 117.211 112.673 4.538 RESID 106 (T): HA 4.301 4.301 4.250 0.051 RESID 106 (T): C 176.254 176.254 176.593 -0.339 RESID 106 (T): CA 67.860 67.860 66.000 1.860 RESID 106 (T): CB 67.860 67.860 68.608 -0.748 RESID 106 (T): H 8.152 8.152 7.973 0.179 RESID 107 (T): N 117.939 117.939 116.928 1.011 RESID 107 (T): HA 3.971 3.971 3.979 -0.008 RESID 107 (T): C 176.780 176.780 176.117 0.663 RESID 107 (T): CA 66.822 66.822 66.094 0.728 RESID 107 (T): CB 68.818 68.818 68.664 0.154 RESID 107 (T): H 8.651 8.651 8.020 0.631 RESID 108 (K): N 120.867 120.867 120.882 -0.015 RESID 108 (K): HA 4.022 4.022 4.065 -0.043 RESID 108 (K): C 179.045 179.045 178.747 0.298 RESID 108 (K): CA 59.834 59.834 58.892 0.942 RESID 108 (K): CB 32.473 32.473 32.109 0.363 RESID 108 (K): H 7.694 7.694 7.586 0.108 RESID 109 (L): N 119.472 119.472 117.902 1.570 RESID 109 (L): HA 4.321 4.321 4.323 -0.002 RESID 109 (L): C 179.974 179.974 179.322 0.652 RESID 109 (L): CA 57.593 57.593 57.344 0.249 RESID 109 (L): CB 41.860 41.860 42.394 -0.534 RESID 109 (L): H 7.559 7.559 7.783 -0.224 RESID 110 (L): N 121.832 121.832 119.766 2.066 RESID 110 (L): HA 4.191 4.191 4.027 0.164 RESID 110 (L): C 178.101 178.101 178.610 -0.509 RESID 110 (L): CA 57.892 57.892 57.676 0.216 RESID 110 (L): CB 41.884 41.884 41.054 0.830 RESID 110 (L): H 8.567 8.567 7.768 0.799 RESID 111 (K): N 117.972 117.972 118.525 -0.553 RESID 111 (K): HA 3.979 3.979 3.920 0.059 RESID 111 (K): C 177.677 177.677 178.819 -1.142 RESID 111 (K): CA 58.785 58.785 59.761 -0.976 RESID 111 (K): CB 32.209 32.209 32.020 0.188 RESID 111 (K): H 7.965 7.965 8.317 -0.352 RESID 112 (K): N 115.433 115.433 118.558 -3.125 RESID 112 (K): HA 4.110 4.110 4.015 0.095 RESID 112 (K): C 178.270 178.270 178.187 0.083 RESID 112 (K): CA 58.951 58.951 58.518 0.433 RESID 112 (K): CB 32.791 32.791 31.979 0.812 RESID 112 (K): H 7.334 7.334 7.442 -0.108 RESID 113 (V): N 114.861 114.861 119.590 -4.729 RESID 113 (V): HA 3.831 3.831 3.806 0.025 RESID 113 (V): C 176.999 176.999 177.419 -0.420 RESID 113 (V): CA 63.505 63.505 66.342 -2.837 RESID 113 (V): CB 32.287 32.287 31.900 0.387 RESID 113 (V): H 7.298 7.298 7.222 0.076 RESID 114 (V): N 121.457 121.457 119.912 1.545 RESID 114 (V): HA 3.722 3.722 3.699 0.023 RESID 114 (V): C 177.737 177.737 177.405 0.332 RESID 114 (V): CA 65.224 65.224 66.683 -1.459 RESID 114 (V): CB 31.753 31.753 31.935 -0.182 RESID 114 (V): H 7.855 7.855 8.587 -0.732 RESID 115 (D): N 120.804 120.804 118.610 2.194 RESID 115 (D): HA 4.455 4.455 4.443 0.012 RESID 115 (D): C 177.380 177.380 177.051 0.329 RESID 115 (D): CA 55.921 55.921 56.080 -0.159 RESID 115 (D): CB 40.372 40.372 40.851 -0.479 RESID 115 (D): H 8.311 8.311 7.932 0.379 RESID 116 (K): N 119.582 119.582 117.913 1.669 RESID 116 (K): HA 4.095 4.095 4.089 0.006 RESID 116 (K): C 177.077 177.077 177.806 -0.729 RESID 116 (K): CA 57.711 57.711 58.264 -0.553 RESID 116 (K): CB 33.488 33.488 33.733 -0.245 RESID 116 (K): H 7.639 7.639 7.659 -0.020 RESID 117 (H): N 115.246 115.246 112.259 2.987 RESID 117 (H): HA 4.625 4.625 4.797 -0.172 RESID 117 (H): C 175.497 175.497 175.861 -0.364 RESID 117 (H): CA 56.175 56.175 56.494 -0.319 RESID 117 (H): CB 30.475 30.475 32.301 -1.826 RESID 117 (H): H 8.108 8.108 8.012 0.096 RESID 118 (G): N 109.944 109.944 107.987 1.957 RESID 118 (G): C 174.093 174.093 174.139 -0.046 RESID 118 (G): CA 46.064 46.064 44.884 1.180 RESID 118 (G): H 8.153 8.153 7.686 0.467 RESID 119 (I): N 118.468 118.468 122.783 -4.315 RESID 119 (I): HA 4.122 4.122 3.896 0.226 RESID 119 (I): C 174.777 174.777 176.357 -1.580 RESID 119 (I): CA 61.101 61.101 61.078 0.024 RESID 119 (I): CB 38.631 38.631 36.700 1.931 RESID 119 (I): H 7.828 7.828 7.876 -0.048 N HA C CA CB H RESID 5 (A): 0.850 -0.338 -0.420 1.308 -0.116 0.377 RESID 6 (G): -1.045 ----- -0.498 -1.134 ----- 0.416 RESID 7 (A): -0.517 0.140 -0.196 -0.950 0.416 -0.007 RESID 8 (I): -1.144 0.065 -1.324 -1.073 -1.696 0.440 RESID 9 (A): -1.601 -0.081 1.032 0.166 0.046 0.391 RESID 10 (K): -3.625 0.038 -0.134 -0.647 0.140 -0.413 RESID 11 (L): 0.500 -0.073 -0.353 0.131 1.297 0.235 RESID 12 (I): -2.605 -0.229 ----- 1.640 1.647 0.017 RESID 13 (P): ----- 0.081 0.224 0.068 -0.200 ----- RESID 14 (K): -1.108 0.071 -0.309 0.424 1.064 -0.772 RESID 15 (L): 1.430 -0.410 -0.627 1.238 -0.095 0.627 RESID 16 (G): -5.021 ----- 0.131 0.201 ----- 0.362 RESID 17 (E): -0.495 -0.088 -0.228 -0.063 -0.392 -0.089 RESID 18 (L): -1.331 -0.411 0.568 1.993 0.497 -0.547 RESID 19 (L): -4.171 -0.301 0.069 0.446 0.167 -0.608 RESID 20 (V): -3.894 0.325 0.465 -1.278 0.281 -0.162 RESID 21 (G): -0.990 ----- -0.190 -0.165 ----- -0.673 RESID 22 (E): 0.471 -0.244 0.845 0.710 -0.311 -0.247 RESID 23 (Y): -0.421 -0.125 -0.024 0.215 -1.259 -0.078 RESID 24 (K): -1.368 -0.479 1.159 -0.207 -0.358 0.018 RESID 25 (L): 2.053 0.081 1.124 0.719 -0.536 0.512 RESID 26 (H): 3.617 -0.105 0.390 1.520 0.668 0.652 RESID 27 (K): 0.968 -0.283 0.352 1.730 0.051 0.013 RESID 28 (G): 3.790 ----- 0.096 -0.441 ----- 1.203 RESID 29 (V): 0.890 0.283 -0.247 0.330 0.739 -0.033 RESID 30 (K): 0.467 -0.419 -1.474 1.993 0.802 0.166 RESID 31 (K): -0.666 -0.014 -1.293 -0.573 -0.256 -0.216 RESID 32 (N): -0.054 0.158 0.695 0.366 0.064 -0.286 RESID 33 (I): 0.729 -0.517 -0.526 2.648 0.077 0.832 RESID 34 (E): 0.696 -0.089 0.946 0.424 1.030 -0.187 RESID 35 (D): 0.521 -0.079 0.151 0.403 -1.337 0.898 RESID 36 (L): 2.827 -0.106 -1.002 0.680 -0.476 0.376 RESID 37 (L): -0.191 -0.245 0.084 1.073 0.522 0.278 RESID 38 (K): -1.352 0.037 0.721 0.197 0.031 -0.411 RESID 39 (E): 0.515 0.154 0.846 -0.363 -0.066 0.116 RESID 40 (L): -0.887 -0.189 0.748 0.806 0.801 1.108 RESID 41 (K): 0.678 -0.075 0.956 1.075 0.117 0.214 RESID 42 (T): 5.019 -0.178 0.064 1.693 -0.890 0.350 RESID 43 (M): 2.010 0.033 -0.280 -0.689 1.172 0.910 RESID 44 (N): 0.787 0.032 -0.906 0.560 0.542 1.131 RESID 45 (A): -2.018 -0.143 1.565 0.856 -0.635 0.167 RESID 46 (A): -2.130 -0.004 0.152 -0.317 -0.441 0.385 RESID 47 (L): 3.050 0.186 1.860 0.031 0.567 0.932 RESID 48 (I): 2.906 0.028 0.476 -0.185 0.292 1.322 RESID 49 (K): -0.138 -0.084 0.875 -0.317 -0.496 -0.217 RESID 50 (I): 5.164 -0.319 0.782 0.367 0.295 -0.282 RESID 51 (G): 0.635 ----- -0.798 0.401 ----- 0.314 RESID 52 (E): 0.001 -0.048 -0.730 -0.756 -0.222 -0.117 RESID 53 (V): 3.834 0.065 ----- 1.490 2.033 0.140 RESID 54 (P): ----- -0.152 ----- 0.015 0.502 ----- RESID 55 (P): ----- -0.134 1.609 1.116 -0.129 ----- RESID 56 (D): -2.399 -0.012 -0.691 -0.675 -1.370 0.095 RESID 57 (Q): 0.506 0.032 -1.134 -0.328 -0.065 0.552 RESID 58 (L): -1.148 0.314 0.484 -0.541 0.819 -0.422 RESID 59 (D): 3.630 -0.212 0.409 0.379 -0.902 1.099 RESID 60 (S): 1.658 -0.109 0.321 0.254 -0.538 0.203 RESID 61 (Q): 1.402 -0.035 0.952 -0.383 0.152 -0.232 RESID 62 (D): 3.319 0.058 -0.288 -0.274 1.026 -0.501 RESID 63 (K): 1.173 -0.100 -0.322 0.977 0.496 0.209 RESID 64 (L): 0.181 0.072 0.593 -0.254 0.080 0.518 RESID 65 (W): -1.270 -0.168 -0.276 1.648 -0.601 -0.066 RESID 66 (A): 0.647 0.282 0.950 0.628 -0.095 0.122 RESID 67 (D): 0.828 0.081 0.648 0.281 -0.807 0.326 RESID 68 (E): 2.181 -0.356 0.871 1.068 -0.110 0.448 RESID 69 (V): 4.158 -0.515 0.318 1.203 0.202 0.923 RESID 70 (R): 2.084 -0.401 0.315 1.481 -0.409 0.575 RESID 71 (E): -0.737 0.038 0.107 0.629 0.637 -0.305 RESID 72 (L): -0.647 -0.031 0.093 0.420 -0.387 0.503 RESID 73 (S): -1.148 -0.225 -0.962 0.809 -0.764 0.199 RESID 74 (Y): -2.007 0.277 1.034 -0.842 -0.958 -0.636 RESID 75 (V): 2.819 0.016 1.279 0.349 0.127 -0.003 RESID 76 (I): -0.304 0.097 -1.183 0.634 0.030 1.219 RESID 77 (E): 0.984 -0.261 -1.196 1.072 0.649 0.636 RESID 78 (D): -2.246 0.080 -0.707 0.723 1.953 0.069 RESID 79 (A): -1.669 0.043 2.287 0.036 -0.249 -0.135 RESID 80 (V): 6.991 -0.405 -0.752 2.835 -0.551 1.209 RESID 81 (D): -0.945 0.204 1.575 0.182 -0.771 0.102 RESID 82 (K): -0.004 0.021 -0.025 0.682 0.726 0.461 RESID 83 (F): 0.849 0.107 0.388 -0.879 0.576 -0.173 RESID 84 (L): 1.709 -0.494 0.237 -0.305 1.008 0.633 RESID 85 (V): -3.288 0.139 0.191 -1.423 0.810 -0.386 RESID 86 (R): 3.539 0.074 -1.810 -0.792 0.091 0.155 RESID 87 (V): 2.156 -0.007 -0.812 -1.837 1.073 0.343 RESID 88 (H): 1.563 0.262 -0.390 -0.076 -1.093 -0.125 RESID 89 (G): 3.068 ----- -0.408 0.117 ----- 0.181 RESID 90 (V): -4.140 0.286 0.328 -0.472 0.108 0.099 RESID 91 (E): 0.693 -0.150 ----- 0.928 0.318 0.143 RESID 92 (P): ----- -0.166 0.642 0.408 -0.355 ----- RESID 93 (D): 1.589 -0.196 ----- 0.650 -1.906 0.037 RESID 94 (D): 2.505 0.035 -0.465 -1.440 0.102 -0.454 RESID 95 (N): 0.697 0.045 -0.710 -1.373 -0.347 0.257 RESID 96 (T): -1.108 -0.024 -0.763 -1.463 0.755 0.501 RESID 97 (N): 1.698 0.031 -0.136 -0.356 0.344 0.534 RESID 98 (G): 1.954 ----- 0.396 -0.126 ----- 0.698 RESID 99 (F): -1.325 0.046 ----- 1.135 -1.170 0.235 RESID 100 (K): 0.060 ----- ----- ----- ----- -0.218 RESID 101 (G): 1.644 ----- 1.068 0.263 ----- 0.164 RESID 102 (L): -1.866 0.015 1.480 -0.160 -0.220 -0.054 RESID 103 (M): 3.923 0.330 -0.393 0.663 0.073 0.257 RESID 104 (K): 1.058 0.052 0.063 0.848 -0.071 0.460 RESID 105 (R): -0.863 -0.129 0.312 0.034 0.570 -0.341 RESID 106 (T): 4.538 0.051 -0.339 1.860 -0.748 0.179 RESID 107 (T): 1.011 -0.008 0.663 0.728 0.154 0.631 RESID 108 (K): -0.015 -0.043 0.298 0.942 0.363 0.108 RESID 109 (L): 1.570 -0.002 0.652 0.249 -0.534 -0.224 RESID 110 (L): 2.066 0.164 -0.509 0.216 0.830 0.799 RESID 111 (K): -0.553 0.059 -1.142 -0.976 0.188 -0.352 RESID 112 (K): -3.125 0.095 0.083 0.433 0.812 -0.108 RESID 113 (V): -4.729 0.025 -0.420 -2.837 0.387 0.076 RESID 114 (V): 1.545 0.023 0.332 -1.459 -0.182 -0.732 RESID 115 (D): 2.194 0.012 0.329 -0.159 -0.479 0.379 RESID 116 (K): 1.669 0.006 -0.729 -0.553 -0.245 -0.020 RESID 117 (H): 2.987 -0.172 -0.364 -0.319 -1.826 0.096 RESID 118 (G): 1.957 ----- -0.046 1.180 ----- 0.467 RESID 119 (I): -4.315 0.226 -1.580 0.024 1.931 -0.048 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 111 Average Difference: -0.438 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 124 Average Difference: 0.003 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 109 Average Difference: -0.077 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 115 Average Difference: -0.229 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.752 ppm Count: 106 Average Difference: -0.054 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 111 Average Difference: -0.189 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.592 0.157 RESID 4 (N): C 175.260 175.260 176.452 -1.192 RESID 4 (N): CA 53.831 53.831 54.449 -0.618 RESID 4 (N): CB 38.681 38.681 38.697 -0.015 RESID 5 (A): N 123.648 123.648 122.013 1.635 RESID 5 (A): HA 4.290 4.290 4.605 -0.315 RESID 5 (A): C 178.256 178.256 178.810 -0.554 RESID 5 (A): CA 53.081 53.081 51.981 1.100 RESID 5 (A): CB 19.025 19.025 18.436 0.589 RESID 5 (A): H 8.520 8.520 8.404 0.116 RESID 6 (G): N 107.044 107.044 108.044 -1.000 RESID 6 (G): C 174.961 174.961 175.563 -0.602 RESID 6 (G): CA 45.830 45.830 46.649 -0.819 RESID 6 (G): H 8.350 8.350 8.341 0.009 RESID 7 (A): N 123.366 123.366 123.781 -0.415 RESID 7 (A): HA 4.216 4.216 4.172 0.044 RESID 7 (A): C 179.006 179.006 178.701 0.305 RESID 7 (A): CA 53.703 53.703 54.490 -0.787 RESID 7 (A): CB 18.844 18.844 18.421 0.423 RESID 7 (A): H 8.078 8.078 7.993 0.085 RESID 8 (I): N 117.376 117.376 118.490 -1.114 RESID 8 (I): HA 3.780 3.780 3.764 0.016 RESID 8 (I): C 177.032 177.032 178.106 -1.074 RESID 8 (I): CA 63.158 63.158 63.919 -0.761 RESID 8 (I): CB 36.289 36.289 38.152 -1.863 RESID 8 (I): H 7.943 7.943 7.374 0.569 RESID 9 (A): N 121.414 121.414 123.105 -1.691 RESID 9 (A): HA 3.933 3.933 4.042 -0.109 RESID 9 (A): C 180.515 180.515 179.203 1.312 RESID 9 (A): CA 55.098 55.098 54.736 0.362 RESID 9 (A): CB 18.161 18.161 18.147 0.014 RESID 9 (A): H 8.062 8.062 7.846 0.216 RESID 10 (K): N 114.594 114.594 118.959 -4.365 RESID 10 (K): HA 4.164 4.164 4.128 0.036 RESID 10 (K): C 178.099 178.099 178.037 0.062 RESID 10 (K): CA 57.840 57.840 57.823 0.017 RESID 10 (K): CB 32.469 32.469 32.156 0.314 RESID 10 (K): H 7.554 7.554 7.745 -0.191 RESID 11 (L): N 119.662 119.662 118.631 1.031 RESID 11 (L): HA 4.078 4.078 4.134 -0.056 RESID 11 (L): C 177.930 177.930 177.945 -0.015 RESID 11 (L): CA 56.556 56.556 56.273 0.284 RESID 11 (L): CB 43.088 43.088 41.787 1.301 RESID 11 (L): H 7.814 7.814 7.431 0.383 RESID 12 (I): N 117.945 117.945 120.733 -2.788 RESID 12 (I): HA 3.692 3.692 3.922 -0.230 RESID 12 (I): CA 67.629 67.629 66.076 1.553 RESID 12 (I): CB 36.410 36.410 34.747 1.663 RESID 12 (I): H 7.426 7.426 7.698 -0.272 RESID 13 (P): HA 4.403 4.403 4.297 0.106 RESID 13 (P): C 179.030 179.030 178.845 0.185 RESID 13 (P): CA 65.244 65.244 65.250 -0.006 RESID 13 (P): CB 30.809 30.809 31.017 -0.208 RESID 14 (K): N 117.855 117.855 119.194 -1.339 RESID 14 (K): HA 4.145 4.145 4.063 0.082 RESID 14 (K): C 178.565 178.565 179.048 -0.483 RESID 14 (K): CA 59.433 59.433 59.642 -0.209 RESID 14 (K): CB 32.925 32.925 32.216 0.709 RESID 14 (K): H 6.685 6.685 7.417 -0.732 RESID 15 (L): N 118.008 118.008 116.859 1.149 RESID 15 (L): HA 4.003 4.003 4.358 -0.355 RESID 15 (L): C 178.662 178.662 179.324 -0.662 RESID 15 (L): CA 57.712 57.712 56.615 1.097 RESID 15 (L): CB 41.999 41.999 42.080 -0.081 RESID 15 (L): H 8.148 8.148 7.503 0.645 RESID 16 (G): N 103.895 103.895 108.821 -4.926 RESID 16 (G): C 176.838 176.838 176.673 0.165 RESID 16 (G): CA 47.365 47.365 47.170 0.195 RESID 16 (G): H 8.104 8.104 7.848 0.256 RESID 17 (E): N 121.655 121.655 122.185 -0.530 RESID 17 (E): HA 4.133 4.133 4.213 -0.080 RESID 17 (E): C 179.007 179.007 179.225 -0.218 RESID 17 (E): CA 58.811 58.811 58.782 0.029 RESID 17 (E): CB 29.133 29.133 29.665 -0.532 RESID 17 (E): H 7.817 7.817 7.996 -0.179 RESID 18 (L): N 117.834 117.834 119.414 -1.580 RESID 18 (L): HA 4.118 4.118 4.339 -0.221 RESID 18 (L): C 177.658 177.658 177.209 0.449 RESID 18 (L): CA 57.029 57.029 55.587 1.442 RESID 18 (L): CB 41.670 41.670 41.520 0.150 RESID 18 (L): H 7.389 7.389 7.794 -0.405 RESID 19 (L): N 113.694 113.694 117.054 -3.360 RESID 19 (L): HA 4.162 4.162 4.360 -0.198 RESID 19 (L): C 178.123 178.123 177.744 0.379 RESID 19 (L): CA 55.852 55.852 55.323 0.529 RESID 19 (L): CB 42.220 42.220 42.558 -0.338 RESID 19 (L): H 7.269 7.269 7.729 -0.460 RESID 20 (V): N 112.778 112.778 114.858 -2.080 RESID 20 (V): HA 4.443 4.443 4.033 0.410 RESID 20 (V): C 177.021 177.021 177.298 -0.277 RESID 20 (V): CA 61.855 61.855 63.752 -1.897 RESID 20 (V): CB 32.778 32.778 32.172 0.606 RESID 20 (V): H 7.356 7.356 7.090 0.266 RESID 21 (G): N 108.962 108.962 108.668 0.294 RESID 21 (G): C 173.813 173.813 173.913 -0.100 RESID 21 (G): CA 45.046 45.046 45.261 -0.215 RESID 21 (G): H 7.925 7.925 8.431 -0.506 RESID 22 (E): N 120.607 120.607 119.972 0.635 RESID 22 (E): HA 4.278 4.278 4.471 -0.193 RESID 22 (E): C 175.869 175.869 174.951 0.918 RESID 22 (E): CA 56.030 56.030 55.264 0.766 RESID 22 (E): CB 28.681 28.681 29.231 -0.550 RESID 22 (E): H 8.300 8.300 8.541 -0.241 RESID 23 (Y): N 120.738 120.738 121.021 -0.283 RESID 23 (Y): HA 4.557 4.557 4.348 0.209 RESID 23 (Y): C 175.264 175.264 174.906 0.358 RESID 23 (Y): CA 57.561 57.561 57.044 0.517 RESID 23 (Y): CB 39.246 39.246 40.179 -0.933 RESID 23 (Y): H 7.756 7.756 7.756 -0.000 RESID 24 (K): N 122.095 122.095 123.127 -1.032 RESID 24 (K): HA 4.183 4.183 4.807 -0.624 RESID 24 (K): C 175.742 175.742 174.649 1.093 RESID 24 (K): CA 56.118 56.118 56.148 -0.030 RESID 24 (K): CB 30.719 30.719 31.061 -0.342 RESID 24 (K): H 8.692 8.692 8.895 -0.203 RESID 25 (L): N 121.123 121.123 115.792 5.331 RESID 25 (L): HA 4.492 4.492 4.948 -0.456 RESID 25 (L): C 177.487 177.487 175.977 1.510 RESID 25 (L): CA 54.334 54.334 54.086 0.248 RESID 25 (L): CB 43.758 43.758 43.787 -0.029 RESID 25 (L): H 8.088 8.088 7.298 0.790 RESID 26 (H): N 122.993 122.993 118.701 4.292 RESID 26 (H): HA 4.501 4.501 4.572 -0.071 RESID 26 (H): C 176.716 176.716 176.497 0.219 RESID 26 (H): CA 57.197 57.197 55.971 1.226 RESID 26 (H): CB 31.357 31.357 30.427 0.930 RESID 26 (H): H 8.882 8.882 8.582 0.300 RESID 27 (K): N 124.894 124.894 125.115 -0.221 RESID 27 (K): HA 3.948 3.948 4.223 -0.275 RESID 27 (K): C 178.873 178.873 177.839 1.034 RESID 27 (K): CA 60.011 60.011 57.892 2.119 RESID 27 (K): CB 32.442 32.442 32.398 0.044 RESID 27 (K): H 8.699 8.699 8.494 0.205 RESID 28 (G): N 111.258 111.258 105.503 5.755 RESID 28 (G): C 176.131 176.131 175.584 0.547 RESID 28 (G): CA 46.490 46.490 45.895 0.595 RESID 28 (G): H 9.814 9.814 8.332 1.482 RESID 29 (V): N 122.719 122.719 122.332 0.387 RESID 29 (V): HA 3.892 3.892 3.631 0.261 RESID 29 (V): C 177.628 177.628 178.092 -0.464 RESID 29 (V): CA 65.520 65.520 65.670 -0.150 RESID 29 (V): CB 31.742 31.742 31.375 0.367 RESID 29 (V): H 7.431 7.431 7.458 -0.027 RESID 30 (K): N 119.791 119.791 118.764 1.027 RESID 30 (K): HA 3.635 3.635 4.006 -0.371 RESID 30 (K): C 177.666 177.666 178.159 -0.493 RESID 30 (K): CA 61.024 61.024 59.229 1.795 RESID 30 (K): CB 32.405 32.405 31.436 0.969 RESID 30 (K): H 8.255 8.255 7.887 0.368 RESID 31 (K): N 117.918 117.918 116.809 1.109 RESID 31 (K): HA 4.116 4.116 4.089 0.027 RESID 31 (K): C 177.784 177.784 178.041 -0.257 RESID 31 (K): CA 58.703 58.703 59.062 -0.359 RESID 31 (K): CB 31.845 31.845 31.903 -0.058 RESID 31 (K): H 7.689 7.689 7.731 -0.042 RESID 32 (N): N 116.347 116.347 116.722 -0.375 RESID 32 (N): HA 4.520 4.520 4.642 -0.122 RESID 32 (N): C 177.764 177.764 177.579 0.185 RESID 32 (N): CA 56.315 56.315 55.305 1.010 RESID 32 (N): CB 38.632 38.632 39.170 -0.538 RESID 32 (N): H 7.556 7.556 7.753 -0.197 RESID 33 (I): N 120.592 120.592 120.634 -0.042 RESID 33 (I): HA 3.282 3.282 3.718 -0.436 RESID 33 (I): C 177.074 177.074 177.405 -0.331 RESID 33 (I): CA 65.888 65.888 63.721 2.167 RESID 33 (I): CB 37.178 37.178 36.403 0.775 RESID 33 (I): H 8.236 8.236 7.617 0.619 RESID 34 (E): N 120.595 120.595 119.588 1.007 RESID 34 (E): HA 3.788 3.788 3.909 -0.121 RESID 34 (E): C 179.739 179.739 178.651 1.088 RESID 34 (E): CA 60.239 60.239 59.737 0.502 RESID 34 (E): CB 29.845 29.845 28.869 0.976 RESID 34 (E): H 8.551 8.551 7.900 0.651 RESID 35 (D): N 120.600 120.600 121.145 -0.545 RESID 35 (D): HA 4.412 4.412 4.453 -0.041 RESID 35 (D): C 178.681 178.681 178.680 0.001 RESID 35 (D): CA 57.462 57.462 56.877 0.585 RESID 35 (D): CB 39.750 39.750 40.112 -0.362 RESID 35 (D): H 8.670 8.670 8.207 0.463 RESID 36 (L): N 123.004 123.004 120.885 2.119 RESID 36 (L): HA 4.095 4.095 4.297 -0.202 RESID 36 (L): C 178.035 178.035 179.485 -1.450 RESID 36 (L): CA 58.028 58.028 57.384 0.644 RESID 36 (L): CB 41.876 41.876 42.075 -0.199 RESID 36 (L): H 8.166 8.166 7.599 0.567 RESID 37 (L): N 120.178 120.178 119.513 0.665 RESID 37 (L): HA 3.856 3.856 4.088 -0.232 RESID 37 (L): C 178.128 178.128 178.225 -0.097 RESID 37 (L): CA 58.675 58.675 57.634 1.041 RESID 37 (L): CB 42.155 42.155 41.650 0.505 RESID 37 (L): H 8.736 8.736 7.826 0.910 RESID 38 (K): N 118.110 118.110 119.925 -1.815 RESID 38 (K): HA 3.933 3.933 3.863 0.070 RESID 38 (K): C 179.533 179.533 178.784 0.749 RESID 38 (K): CA 60.273 60.273 60.285 -0.012 RESID 38 (K): CB 32.277 32.277 32.278 -0.001 RESID 38 (K): H 7.770 7.770 8.173 -0.403 RESID 39 (E): N 119.265 119.265 119.443 -0.178 RESID 39 (E): HA 4.302 4.302 4.084 0.218 RESID 39 (E): C 179.720 179.720 179.195 0.525 RESID 39 (E): CA 58.758 58.758 59.352 -0.595 RESID 39 (E): CB 29.590 29.590 29.622 -0.032 RESID 39 (E): H 7.709 7.709 7.854 -0.145 RESID 40 (L): N 119.007 119.007 119.035 -0.028 RESID 40 (L): HA 4.050 4.050 4.157 -0.107 RESID 40 (L): C 179.690 179.690 179.082 0.608 RESID 40 (L): CA 57.651 57.651 57.335 0.316 RESID 40 (L): CB 41.685 41.685 40.787 0.898 RESID 40 (L): H 8.851 8.851 7.889 0.962 RESID 41 (K): N 120.500 120.500 120.167 0.333 RESID 41 (K): HA 3.952 3.952 4.094 -0.142 RESID 41 (K): C 180.223 180.223 178.930 1.293 RESID 41 (K): CA 60.891 60.891 59.550 1.341 RESID 41 (K): CB 32.067 32.067 32.222 -0.155 RESID 41 (K): H 8.482 8.482 8.254 0.228 RESID 42 (T): N 119.555 119.555 112.973 6.582 RESID 42 (T): HA 4.000 4.000 4.042 -0.042 RESID 42 (T): C 176.633 176.633 177.047 -0.414 RESID 42 (T): CA 66.574 66.574 65.944 0.630 RESID 42 (T): CB 67.924 67.924 68.619 -0.695 RESID 42 (T): H 7.863 7.863 7.794 0.069 RESID 43 (M): N 122.839 122.839 121.309 1.530 RESID 43 (M): HA 4.022 4.022 4.157 -0.135 RESID 43 (M): C 177.290 177.290 177.962 -0.672 RESID 43 (M): CA 59.731 59.731 59.479 0.252 RESID 43 (M): CB 33.610 33.610 32.441 1.169 RESID 43 (M): H 8.714 8.714 7.878 0.836 RESID 44 (N): N 118.049 118.049 118.090 -0.041 RESID 44 (N): HA 4.374 4.374 4.273 0.101 RESID 44 (N): C 176.297 176.297 177.513 -1.216 RESID 44 (N): CA 56.894 56.894 56.375 0.519 RESID 44 (N): CB 39.406 39.406 38.942 0.464 RESID 44 (N): H 8.988 8.988 8.111 0.877 RESID 45 (A): N 119.260 119.260 121.453 -2.193 RESID 45 (A): HA 4.066 4.066 4.164 -0.098 RESID 45 (A): C 180.476 180.476 179.044 1.432 RESID 45 (A): CA 55.268 55.268 54.505 0.763 RESID 45 (A): CB 17.688 17.688 18.311 -0.622 RESID 45 (A): H 7.675 7.675 8.317 -0.642 RESID 46 (A): N 121.126 121.126 123.217 -2.091 RESID 46 (A): HA 4.116 4.116 4.020 0.096 RESID 46 (A): C 179.314 179.314 179.183 0.131 RESID 46 (A): CA 54.986 54.986 55.317 -0.331 RESID 46 (A): CB 18.222 18.222 18.525 -0.303 RESID 46 (A): H 7.872 7.872 7.553 0.319 RESID 47 (L): N 119.328 119.328 115.099 4.229 RESID 47 (L): HA 4.191 4.191 3.986 0.205 RESID 47 (L): C 180.403 180.403 177.954 2.449 RESID 47 (L): CA 58.046 58.046 57.913 0.133 RESID 47 (L): CB 41.950 41.950 41.560 0.390 RESID 47 (L): H 8.529 8.529 7.706 0.823 RESID 48 (I): N 121.653 121.653 118.665 2.988 RESID 48 (I): HA 3.702 3.702 3.793 -0.091 RESID 48 (I): C 178.730 178.730 178.184 0.546 RESID 48 (I): CA 64.910 64.910 62.997 1.913 RESID 48 (I): CB 37.912 37.912 36.668 1.244 RESID 48 (I): H 8.386 8.386 7.534 0.852 RESID 49 (K): N 119.896 119.896 119.203 0.693 RESID 49 (K): HA 4.043 4.043 4.211 -0.168 RESID 49 (K): C 179.999 179.999 179.655 0.344 RESID 49 (K): CA 59.057 59.057 58.879 0.178 RESID 49 (K): CB 31.961 31.961 32.848 -0.887 RESID 49 (K): H 7.456 7.456 7.566 -0.110 RESID 50 (I): N 119.964 119.964 115.494 4.470 RESID 50 (I): HA 3.736 3.736 4.123 -0.387 RESID 50 (I): C 177.960 177.960 177.582 0.378 RESID 50 (I): CA 64.349 64.349 63.751 0.598 RESID 50 (I): CB 38.132 38.132 37.647 0.485 RESID 50 (I): H 8.154 8.154 8.718 -0.564 RESID 51 (G): N 106.709 106.709 107.510 -0.801 RESID 51 (G): C 174.461 174.461 174.866 -0.405 RESID 51 (G): CA 45.909 45.909 46.017 -0.108 RESID 51 (G): H 7.932 7.932 7.797 0.135 RESID 52 (E): N 118.736 118.736 119.660 -0.924 RESID 52 (E): HA 4.320 4.320 4.151 0.169 RESID 52 (E): C 176.789 176.789 177.384 -0.595 RESID 52 (E): CA 56.274 56.274 57.396 -1.122 RESID 52 (E): CB 30.112 30.112 30.114 -0.002 RESID 52 (E): H 7.597 7.597 7.630 -0.033 RESID 53 (V): N 122.982 122.982 117.399 5.583 RESID 53 (V): HA 4.261 4.261 4.123 0.138 RESID 53 (V): CA 60.385 60.385 60.419 -0.034 RESID 53 (V): CB 32.822 32.822 31.753 1.069 RESID 53 (V): H 7.511 7.511 7.401 0.110 RESID 54 (P): HA 4.645 4.645 4.715 -0.070 RESID 54 (P): CA 61.578 61.578 61.515 0.063 RESID 54 (P): CB 31.535 31.535 30.973 0.562 RESID 55 (P): HA 4.191 4.191 4.343 -0.152 RESID 55 (P): C 178.258 178.258 178.068 0.190 RESID 55 (P): CA 65.428 65.428 64.907 0.521 RESID 55 (P): CB 31.846 31.846 31.754 0.092 RESID 56 (D): N 114.117 114.117 118.865 -4.748 RESID 56 (D): HA 4.491 4.491 4.494 -0.003 RESID 56 (D): C 176.696 176.696 176.859 -0.163 RESID 56 (D): CA 55.138 55.138 55.689 -0.551 RESID 56 (D): CB 39.726 39.726 40.738 -1.012 RESID 56 (D): H 8.489 8.489 8.320 0.169 RESID 57 (Q): N 117.641 117.641 116.541 1.100 RESID 57 (Q): HA 4.374 4.374 4.417 -0.043 RESID 57 (Q): C 175.765 175.765 175.650 0.115 RESID 57 (Q): CA 55.290 55.290 54.523 0.767 RESID 57 (Q): CB 29.646 29.646 28.713 0.933 RESID 57 (Q): H 8.206 8.206 7.752 0.454 RESID 58 (L): N 122.141 122.141 120.935 1.206 RESID 58 (L): HA 4.450 4.450 4.365 0.085 RESID 58 (L): C 176.849 176.849 176.119 0.730 RESID 58 (L): CA 54.995 54.995 54.513 0.482 RESID 58 (L): CB 43.231 43.231 42.928 0.303 RESID 58 (L): H 7.152 7.152 7.193 -0.041 RESID 59 (D): N 125.643 125.643 123.248 2.395 RESID 59 (D): HA 4.719 4.719 4.814 -0.095 RESID 59 (D): C 177.249 177.249 177.069 0.180 RESID 59 (D): CA 53.403 53.403 53.018 0.385 RESID 59 (D): CB 42.232 42.232 43.640 -1.408 RESID 59 (D): H 9.312 9.312 8.269 1.043 RESID 60 (S): N 116.550 116.550 115.313 1.237 RESID 60 (S): HA 4.124 4.124 4.250 -0.126 RESID 60 (S): C 176.840 176.840 176.373 0.467 RESID 60 (S): CA 61.722 61.722 61.087 0.635 RESID 60 (S): CB 62.815 62.815 63.587 -0.772 RESID 60 (S): H 8.647 8.647 8.432 0.215 RESID 61 (Q): N 121.394 121.394 119.763 1.631 RESID 61 (Q): HA 4.131 4.131 4.319 -0.188 RESID 61 (Q): C 178.629 178.629 177.577 1.052 RESID 61 (Q): CA 58.753 58.753 58.179 0.574 RESID 61 (Q): CB 28.253 28.253 28.732 -0.479 RESID 61 (Q): H 8.453 8.453 8.440 0.013 RESID 62 (D): N 122.187 122.187 119.690 2.497 RESID 62 (D): HA 4.619 4.619 4.480 0.139 RESID 62 (D): C 178.318 178.318 178.515 -0.197 RESID 62 (D): CA 57.462 57.462 57.316 0.147 RESID 62 (D): CB 41.036 41.036 40.649 0.387 RESID 62 (D): H 8.311 8.311 8.514 -0.203 RESID 63 (K): N 120.325 120.325 118.264 2.061 RESID 63 (K): HA 4.009 4.009 4.150 -0.141 RESID 63 (K): C 178.765 178.765 179.209 -0.444 RESID 63 (K): CA 59.753 59.753 58.943 0.810 RESID 63 (K): CB 32.453 32.453 32.468 -0.015 RESID 63 (K): H 7.923 7.923 7.535 0.388 RESID 64 (L): N 119.491 119.491 119.978 -0.487 RESID 64 (L): HA 4.226 4.226 4.180 0.046 RESID 64 (L): C 179.526 179.526 178.255 1.271 RESID 64 (L): CA 57.798 57.798 57.551 0.247 RESID 64 (L): CB 41.775 41.775 41.834 -0.059 RESID 64 (L): H 7.820 7.820 7.328 0.492 RESID 65 (W): N 120.674 120.674 121.445 -0.771 RESID 65 (W): HA 4.308 4.308 4.171 0.137 RESID 65 (W): C 177.379 177.379 177.103 0.276 RESID 65 (W): CA 61.802 61.802 60.644 1.158 RESID 65 (W): CB 28.411 28.411 28.659 -0.248 RESID 65 (W): H 8.196 8.196 8.511 -0.315 RESID 66 (A): N 120.606 120.606 120.161 0.445 RESID 66 (A): HA 3.709 3.709 3.574 0.135 RESID 66 (A): C 180.376 180.376 179.183 1.193 RESID 66 (A): CA 55.564 55.564 54.806 0.758 RESID 66 (A): CB 17.654 17.654 18.016 -0.362 RESID 66 (A): H 8.305 8.305 7.436 0.869 RESID 67 (D): N 119.175 119.175 118.301 0.874 RESID 67 (D): HA 4.450 4.450 4.349 0.101 RESID 67 (D): C 178.757 178.757 178.282 0.475 RESID 67 (D): CA 57.492 57.492 56.529 0.963 RESID 67 (D): CB 40.154 40.154 40.832 -0.678 RESID 67 (D): H 7.945 7.945 8.021 -0.076 RESID 68 (E): N 122.322 122.322 118.863 3.459 RESID 68 (E): HA 4.015 4.015 4.041 -0.026 RESID 68 (E): C 180.055 180.055 179.059 0.996 RESID 68 (E): CA 60.110 60.110 59.442 0.668 RESID 68 (E): CB 29.647 29.647 29.728 -0.081 RESID 68 (E): H 8.168 8.168 8.466 -0.298 RESID 69 (V): N 122.135 122.135 117.176 4.959 RESID 69 (V): HA 3.252 3.252 3.822 -0.570 RESID 69 (V): C 177.736 177.736 178.030 -0.294 RESID 69 (V): CA 66.539 66.539 65.540 0.999 RESID 69 (V): CB 31.242 31.242 31.598 -0.356 RESID 69 (V): H 8.424 8.424 7.353 1.071 RESID 70 (R): N 121.373 121.373 121.263 0.110 RESID 70 (R): HA 3.692 3.692 3.829 -0.137 RESID 70 (R): C 179.117 179.117 177.750 1.367 RESID 70 (R): CA 60.165 60.165 59.833 0.332 RESID 70 (R): CB 29.654 29.654 30.105 -0.452 RESID 70 (R): H 7.916 7.916 7.593 0.323 RESID 71 (E): N 119.075 119.075 118.600 0.475 RESID 71 (E): HA 4.063 4.063 3.852 0.211 RESID 71 (E): C 179.119 179.119 179.281 -0.162 RESID 71 (E): CA 59.687 59.687 58.923 0.764 RESID 71 (E): CB 29.270 29.270 28.531 0.739 RESID 71 (E): H 8.031 8.031 7.815 0.216 RESID 72 (L): N 120.503 120.503 120.096 0.407 RESID 72 (L): HA 4.057 4.057 4.129 -0.072 RESID 72 (L): C 178.734 178.734 178.509 0.225 RESID 72 (L): CA 57.422 57.422 57.110 0.312 RESID 72 (L): CB 41.408 41.408 42.064 -0.656 RESID 72 (L): H 8.175 8.175 8.026 0.149 RESID 73 (S): N 115.243 115.243 116.824 -1.581 RESID 73 (S): HA 3.824 3.824 4.186 -0.362 RESID 73 (S): C 175.697 175.697 176.759 -1.062 RESID 73 (S): CA 62.384 62.384 61.515 0.869 RESID 73 (S): CB 62.093 62.093 62.200 -0.107 RESID 73 (S): H 8.411 8.411 8.281 0.130 RESID 74 (Y): N 121.342 121.342 123.170 -1.828 RESID 74 (Y): HA 4.491 4.491 4.293 0.198 RESID 74 (Y): C 178.747 178.747 178.568 0.179 RESID 74 (Y): CA 60.435 60.435 60.280 0.155 RESID 74 (Y): CB 37.507 37.507 37.580 -0.073 RESID 74 (Y): H 7.314 7.314 7.826 -0.512 RESID 75 (V): N 120.779 120.779 119.681 1.098 RESID 75 (V): HA 3.861 3.861 3.745 0.116 RESID 75 (V): C 179.788 179.788 177.262 2.526 RESID 75 (V): CA 66.048 66.048 65.410 0.638 RESID 75 (V): CB 31.714 31.714 31.905 -0.191 RESID 75 (V): H 7.740 7.740 8.309 -0.569 RESID 76 (I): N 120.598 120.598 119.512 1.086 RESID 76 (I): HA 3.700 3.700 3.699 0.001 RESID 76 (I): C 177.066 177.066 177.831 -0.765 RESID 76 (I): CA 65.919 65.919 63.752 2.167 RESID 76 (I): CB 37.385 37.385 36.382 1.003 RESID 76 (I): H 8.584 8.584 8.123 0.461 RESID 77 (E): N 120.468 120.468 120.150 0.318 RESID 77 (E): HA 3.649 3.649 3.870 -0.221 RESID 77 (E): C 177.502 177.502 178.319 -0.817 RESID 77 (E): CA 60.862 60.862 59.523 1.339 RESID 77 (E): CB 29.352 29.352 28.668 0.684 RESID 77 (E): H 8.445 8.445 7.859 0.586 RESID 78 (D): N 117.382 117.382 120.695 -3.313 RESID 78 (D): HA 4.391 4.391 4.349 0.042 RESID 78 (D): C 177.382 177.382 178.018 -0.636 RESID 78 (D): CA 57.495 57.495 56.599 0.896 RESID 78 (D): CB 41.935 41.935 40.520 1.415 RESID 78 (D): H 7.885 7.885 7.963 -0.078 RESID 79 (A): N 120.171 120.171 121.510 -1.339 RESID 79 (A): HA 4.050 4.050 4.084 -0.034 RESID 79 (A): C 181.193 181.193 179.723 1.470 RESID 79 (A): CA 55.055 55.055 55.261 -0.206 RESID 79 (A): CB 18.420 18.420 18.260 0.160 RESID 79 (A): H 7.754 7.754 8.106 -0.352 RESID 80 (V): N 119.541 119.541 114.162 5.379 RESID 80 (V): HA 3.677 3.677 3.986 -0.309 RESID 80 (V): C 177.096 177.096 177.350 -0.254 RESID 80 (V): CA 67.084 67.084 64.627 2.457 RESID 80 (V): CB 31.443 31.443 31.232 0.211 RESID 80 (V): H 8.635 8.635 7.343 1.292 RESID 81 (D): N 121.140 121.140 121.229 -0.089 RESID 81 (D): HA 4.469 4.469 4.208 0.261 RESID 81 (D): C 179.569 179.569 177.756 1.813 RESID 81 (D): CA 57.929 57.929 57.788 0.141 RESID 81 (D): CB 39.935 39.935 40.791 -0.856 RESID 81 (D): H 8.575 8.575 8.556 0.019 RESID 82 (K): N 118.159 118.159 117.219 0.940 RESID 82 (K): HA 4.021 4.021 4.047 -0.026 RESID 82 (K): C 178.890 178.890 178.992 -0.102 RESID 82 (K): CA 59.067 59.067 58.807 0.260 RESID 82 (K): CB 32.587 32.587 32.459 0.128 RESID 82 (K): H 8.079 8.079 7.692 0.387 RESID 83 (F): N 120.900 120.900 121.636 -0.736 RESID 83 (F): HA 4.276 4.276 4.312 -0.036 RESID 83 (F): C 177.269 177.269 176.476 0.793 RESID 83 (F): CA 60.943 60.943 59.394 1.549 RESID 83 (F): CB 39.747 39.747 39.178 0.569 RESID 83 (F): H 8.015 8.015 7.810 0.205 RESID 84 (L): N 118.209 118.209 118.720 -0.511 RESID 84 (L): HA 3.942 3.942 3.895 0.047 RESID 84 (L): C 178.774 178.774 177.993 0.781 RESID 84 (L): CA 57.170 57.170 56.541 0.629 RESID 84 (L): CB 42.193 42.193 40.918 1.275 RESID 84 (L): H 8.338 8.338 8.189 0.149 RESID 85 (V): N 116.078 116.078 120.152 -4.074 RESID 85 (V): HA 3.991 3.991 3.536 0.455 RESID 85 (V): C 177.252 177.252 176.760 0.492 RESID 85 (V): CA 64.180 64.180 65.714 -1.534 RESID 85 (V): CB 31.890 31.890 31.735 0.155 RESID 85 (V): H 7.447 7.447 7.256 0.191 RESID 86 (R): N 120.842 120.842 117.951 2.891 RESID 86 (R): HA 4.227 4.227 4.052 0.175 RESID 86 (R): C 177.520 177.520 179.124 -1.604 RESID 86 (R): CA 57.059 57.059 58.864 -1.804 RESID 86 (R): CB 30.263 30.263 29.847 0.416 RESID 86 (R): H 7.598 7.598 7.402 0.196 RESID 87 (V): N 119.293 119.293 116.454 2.839 RESID 87 (V): HA 3.825 3.825 3.798 0.027 RESID 87 (V): C 176.121 176.121 177.642 -1.521 RESID 87 (V): CA 63.438 63.438 65.147 -1.709 RESID 87 (V): CB 31.772 31.772 31.466 0.306 RESID 87 (V): H 7.994 7.994 7.991 0.003 RESID 88 (H): N 120.016 120.016 117.294 2.722 RESID 88 (H): HA 4.637 4.637 4.437 0.200 RESID 88 (H): C 175.639 175.639 176.205 -0.566 RESID 88 (H): CA 56.351 56.351 57.478 -1.127 RESID 88 (H): CB 29.681 29.681 29.576 0.105 RESID 88 (H): H 7.969 7.969 8.363 -0.394 RESID 89 (G): N 109.587 109.587 108.674 0.913 RESID 89 (G): C 173.730 173.730 174.662 -0.932 RESID 89 (G): CA 45.169 45.169 45.816 -0.647 RESID 89 (G): H 8.083 8.083 7.831 0.252 RESID 90 (V): N 118.224 118.224 120.041 -1.817 RESID 90 (V): HA 4.138 4.138 4.187 -0.049 RESID 90 (V): C 176.018 176.018 176.088 -0.070 RESID 90 (V): CA 62.425 62.425 61.065 1.360 RESID 90 (V): CB 32.616 32.616 33.121 -0.505 RESID 90 (V): H 7.944 7.944 7.475 0.469 RESID 91 (E): N 124.313 124.313 125.233 -0.920 RESID 91 (E): HA 4.606 4.606 4.446 0.160 RESID 91 (E): CA 54.176 54.176 54.580 -0.404 RESID 91 (E): CB 29.760 29.760 29.719 0.041 RESID 91 (E): H 8.423 8.423 8.345 0.078 RESID 92 (P): HA 4.337 4.337 4.391 -0.054 RESID 92 (P): C 176.504 176.504 175.816 0.688 RESID 92 (P): CA 63.372 63.372 63.469 -0.097 RESID 92 (P): CB 32.167 32.167 32.022 0.145 RESID 93 (D): N 120.275 120.275 121.691 -1.416 RESID 93 (D): HA 4.572 4.572 4.756 -0.184 RESID 93 (D): CA 53.970 53.970 53.302 0.668 RESID 93 (D): CB 41.515 41.515 44.134 -2.619 RESID 93 (D): H 8.286 8.286 8.130 0.156 RESID 94 (D): N 121.181 121.181 120.621 0.560 RESID 94 (D): HA 4.565 4.565 4.672 -0.107 RESID 94 (D): C 176.474 176.474 177.379 -0.905 RESID 94 (D): CA 54.373 54.373 55.343 -0.970 RESID 94 (D): CB 41.225 41.225 41.899 -0.674 RESID 94 (D): H 8.259 8.259 8.615 -0.356 RESID 95 (N): N 118.728 118.728 119.539 -0.811 RESID 95 (N): HA 4.694 4.694 4.545 0.149 RESID 95 (N): C 176.272 176.272 177.048 -0.776 RESID 95 (N): CA 53.986 53.986 55.934 -1.948 RESID 95 (N): CB 38.729 38.729 38.064 0.665 RESID 95 (N): H 8.474 8.474 8.713 -0.239 RESID 96 (T): N 113.868 113.868 114.129 -0.261 RESID 96 (T): HA 4.220 4.220 4.148 0.072 RESID 96 (T): C 175.107 175.107 175.787 -0.680 RESID 96 (T): CA 63.200 63.200 64.416 -1.216 RESID 96 (T): CB 69.475 69.475 68.214 1.261 RESID 96 (T): H 8.263 8.263 8.225 0.038 RESID 97 (N): N 119.954 119.954 119.222 0.732 RESID 97 (N): HA 4.616 4.616 4.617 -0.001 RESID 97 (N): C 176.275 176.275 176.401 -0.126 RESID 97 (N): CA 53.956 53.956 54.777 -0.821 RESID 97 (N): CB 38.692 38.692 38.706 -0.014 RESID 97 (N): H 8.431 8.431 7.933 0.498 RESID 98 (G): N 108.847 108.847 106.327 2.520 RESID 98 (G): C 175.533 175.533 175.130 0.403 RESID 98 (G): CA 46.011 46.011 46.253 -0.242 RESID 98 (G): H 8.338 8.338 7.660 0.678 RESID 99 (F): N 118.492 118.492 118.927 -0.435 RESID 99 (F): HA 4.248 4.248 4.174 0.074 RESID 99 (F): CA 60.959 60.959 60.180 0.779 RESID 99 (F): CB 38.159 38.159 39.357 -1.198 RESID 99 (F): H 8.370 8.370 8.676 -0.306 RESID 100 (K): N 120.987 120.987 119.946 1.041 RESID 100 (K): H 8.256 8.256 8.475 -0.219 RESID 101 (G): N 108.186 108.186 106.272 1.914 RESID 101 (G): C 177.075 177.075 175.763 1.312 RESID 101 (G): CA 46.902 46.902 45.969 0.933 RESID 101 (G): H 8.300 8.300 7.742 0.558 RESID 102 (L): N 121.439 121.439 123.243 -1.804 RESID 102 (L): HA 4.097 4.097 3.963 0.134 RESID 102 (L): C 179.836 179.836 177.945 1.891 RESID 102 (L): CA 57.358 57.358 57.235 0.123 RESID 102 (L): CB 41.770 41.770 41.731 0.039 RESID 102 (L): H 7.777 7.777 7.544 0.233 RESID 103 (M): N 122.290 122.290 119.451 2.839 RESID 103 (M): HA 4.220 4.220 4.022 0.198 RESID 103 (M): C 177.739 177.739 177.850 -0.111 RESID 103 (M): CA 58.739 58.739 57.996 0.743 RESID 103 (M): CB 31.895 31.895 32.090 -0.195 RESID 103 (M): H 8.409 8.409 8.086 0.323 RESID 104 (K): N 119.750 119.750 118.831 0.919 RESID 104 (K): HA 4.067 4.067 4.221 -0.154 RESID 104 (K): C 179.301 179.301 179.399 -0.098 RESID 104 (K): CA 59.764 59.764 58.237 1.527 RESID 104 (K): CB 32.047 32.047 31.870 0.177 RESID 104 (K): H 7.916 7.916 7.740 0.176 RESID 105 (R): N 117.967 117.967 119.216 -1.249 RESID 105 (R): HA 4.026 4.026 4.064 -0.038 RESID 105 (R): C 178.777 178.777 178.372 0.405 RESID 105 (R): CA 59.364 59.364 59.586 -0.222 RESID 105 (R): CB 30.997 30.997 30.280 0.716 RESID 105 (R): H 7.719 7.719 8.380 -0.661 RESID 106 (T): N 117.211 117.211 111.654 5.557 RESID 106 (T): HA 4.301 4.301 4.299 0.002 RESID 106 (T): C 176.254 176.254 176.292 -0.038 RESID 106 (T): CA 67.860 67.860 66.050 1.810 RESID 106 (T): CB 67.860 67.860 68.783 -0.923 RESID 106 (T): H 8.152 8.152 7.590 0.562 RESID 107 (T): N 117.939 117.939 115.601 2.338 RESID 107 (T): HA 3.971 3.971 3.967 0.004 RESID 107 (T): C 176.780 176.780 176.624 0.156 RESID 107 (T): CA 66.822 66.822 66.008 0.814 RESID 107 (T): CB 68.818 68.818 67.670 1.148 RESID 107 (T): H 8.651 8.651 7.773 0.878 RESID 108 (K): N 120.867 120.867 121.033 -0.166 RESID 108 (K): HA 4.022 4.022 4.017 0.005 RESID 108 (K): C 179.045 179.045 178.871 0.174 RESID 108 (K): CA 59.834 59.834 59.615 0.219 RESID 108 (K): CB 32.473 32.473 32.213 0.260 RESID 108 (K): H 7.694 7.694 7.835 -0.141 RESID 109 (L): N 119.472 119.472 119.304 0.168 RESID 109 (L): HA 4.321 4.321 4.215 0.106 RESID 109 (L): C 179.974 179.974 179.584 0.390 RESID 109 (L): CA 57.593 57.593 56.775 0.818 RESID 109 (L): CB 41.860 41.860 42.277 -0.417 RESID 109 (L): H 7.559 7.559 7.603 -0.044 RESID 110 (L): N 121.832 121.832 120.745 1.087 RESID 110 (L): HA 4.191 4.191 3.960 0.231 RESID 110 (L): C 178.101 178.101 178.490 -0.389 RESID 110 (L): CA 57.892 57.892 58.097 -0.205 RESID 110 (L): CB 41.884 41.884 41.324 0.560 RESID 110 (L): H 8.567 8.567 8.430 0.137 RESID 111 (K): N 117.972 117.972 118.026 -0.054 RESID 111 (K): HA 3.979 3.979 3.972 0.007 RESID 111 (K): C 177.677 177.677 178.477 -0.800 RESID 111 (K): CA 58.785 58.785 58.985 -0.200 RESID 111 (K): CB 32.209 32.209 31.214 0.995 RESID 111 (K): H 7.965 7.965 7.873 0.092 RESID 112 (K): N 115.433 115.433 118.743 -3.310 RESID 112 (K): HA 4.110 4.110 3.912 0.198 RESID 112 (K): C 178.270 178.270 178.742 -0.472 RESID 112 (K): CA 58.951 58.951 58.817 0.134 RESID 112 (K): CB 32.791 32.791 31.975 0.816 RESID 112 (K): H 7.334 7.334 8.319 -0.985 RESID 113 (V): N 114.861 114.861 115.554 -0.693 RESID 113 (V): HA 3.831 3.831 4.054 -0.223 RESID 113 (V): C 176.999 176.999 177.435 -0.436 RESID 113 (V): CA 63.505 63.505 65.396 -1.891 RESID 113 (V): CB 32.287 32.287 31.415 0.872 RESID 113 (V): H 7.298 7.298 7.615 -0.317 RESID 114 (V): N 121.457 121.457 122.790 -1.333 RESID 114 (V): HA 3.722 3.722 3.655 0.067 RESID 114 (V): C 177.737 177.737 178.267 -0.530 RESID 114 (V): CA 65.224 65.224 66.724 -1.500 RESID 114 (V): CB 31.753 31.753 31.416 0.338 RESID 114 (V): H 7.855 7.855 7.995 -0.140 RESID 115 (D): N 120.804 120.804 118.775 2.029 RESID 115 (D): HA 4.455 4.455 4.464 -0.009 RESID 115 (D): C 177.380 177.380 176.974 0.406 RESID 115 (D): CA 55.921 55.921 56.185 -0.264 RESID 115 (D): CB 40.372 40.372 40.642 -0.270 RESID 115 (D): H 8.311 8.311 7.854 0.457 RESID 116 (K): N 119.582 119.582 118.439 1.143 RESID 116 (K): HA 4.095 4.095 4.119 -0.024 RESID 116 (K): C 177.077 177.077 177.767 -0.690 RESID 116 (K): CA 57.711 57.711 57.747 -0.036 RESID 116 (K): CB 33.488 33.488 33.448 0.040 RESID 116 (K): H 7.639 7.639 7.465 0.174 RESID 117 (H): N 115.246 115.246 112.297 2.949 RESID 117 (H): HA 4.625 4.625 4.818 -0.193 RESID 117 (H): C 175.497 175.497 175.863 -0.366 RESID 117 (H): CA 56.175 56.175 56.508 -0.333 RESID 117 (H): CB 30.475 30.475 32.373 -1.898 RESID 117 (H): H 8.108 8.108 8.373 -0.265 RESID 118 (G): N 109.944 109.944 109.045 0.899 RESID 118 (G): C 174.093 174.093 174.177 -0.084 RESID 118 (G): CA 46.064 46.064 45.037 1.027 RESID 118 (G): H 8.153 8.153 7.751 0.402 RESID 119 (I): N 118.468 118.468 121.858 -3.390 RESID 119 (I): HA 4.122 4.122 3.879 0.243 RESID 119 (I): C 174.777 174.777 176.369 -1.592 RESID 119 (I): CA 61.101 61.101 61.478 -0.377 RESID 119 (I): CB 38.631 38.631 36.527 2.104 RESID 119 (I): H 7.828 7.828 7.682 0.146 N HA C CA CB H RESID 5 (A): 1.635 -0.315 -0.554 1.100 0.589 0.116 RESID 6 (G): -1.000 ----- -0.602 -0.819 ----- 0.009 RESID 7 (A): -0.415 0.044 0.305 -0.787 0.423 0.085 RESID 8 (I): -1.114 0.016 -1.074 -0.761 -1.863 0.569 RESID 9 (A): -1.691 -0.109 1.312 0.362 0.014 0.216 RESID 10 (K): -4.365 0.036 0.062 0.017 0.314 -0.191 RESID 11 (L): 1.031 -0.056 -0.015 0.284 1.301 0.383 RESID 12 (I): -2.788 -0.230 ----- 1.553 1.663 -0.272 RESID 13 (P): ----- 0.106 0.185 -0.006 -0.208 ----- RESID 14 (K): -1.339 0.082 -0.483 -0.209 0.709 -0.732 RESID 15 (L): 1.149 -0.355 -0.662 1.097 -0.081 0.645 RESID 16 (G): -4.926 ----- 0.165 0.195 ----- 0.256 RESID 17 (E): -0.530 -0.080 -0.218 0.029 -0.532 -0.179 RESID 18 (L): -1.580 -0.221 0.449 1.442 0.150 -0.405 RESID 19 (L): -3.360 -0.198 0.379 0.529 -0.338 -0.460 RESID 20 (V): -2.080 0.410 -0.277 -1.897 0.606 0.266 RESID 21 (G): 0.294 ----- -0.100 -0.215 ----- -0.506 RESID 22 (E): 0.635 -0.193 0.918 0.766 -0.550 -0.241 RESID 23 (Y): -0.283 0.209 0.358 0.517 -0.933 -0.000 RESID 24 (K): -1.032 -0.624 1.093 -0.030 -0.342 -0.203 RESID 25 (L): 5.331 -0.456 1.510 0.248 -0.029 0.790 RESID 26 (H): 4.292 -0.071 0.219 1.226 0.930 0.300 RESID 27 (K): -0.221 -0.275 1.034 2.119 0.044 0.205 RESID 28 (G): 5.755 ----- 0.547 0.595 ----- 1.482 RESID 29 (V): 0.387 0.261 -0.464 -0.150 0.367 -0.027 RESID 30 (K): 1.027 -0.371 -0.493 1.795 0.969 0.368 RESID 31 (K): 1.109 0.027 -0.257 -0.359 -0.058 -0.042 RESID 32 (N): -0.375 -0.122 0.185 1.010 -0.538 -0.197 RESID 33 (I): -0.042 -0.436 -0.331 2.167 0.775 0.619 RESID 34 (E): 1.007 -0.121 1.088 0.502 0.976 0.651 RESID 35 (D): -0.545 -0.041 0.001 0.585 -0.362 0.463 RESID 36 (L): 2.119 -0.202 -1.450 0.644 -0.199 0.567 RESID 37 (L): 0.665 -0.232 -0.097 1.041 0.505 0.910 RESID 38 (K): -1.815 0.070 0.749 -0.012 -0.001 -0.403 RESID 39 (E): -0.178 0.218 0.525 -0.595 -0.032 -0.145 RESID 40 (L): -0.028 -0.107 0.608 0.316 0.898 0.962 RESID 41 (K): 0.333 -0.142 1.293 1.341 -0.155 0.228 RESID 42 (T): 6.582 -0.042 -0.414 0.630 -0.695 0.069 RESID 43 (M): 1.530 -0.135 -0.672 0.252 1.169 0.836 RESID 44 (N): -0.041 0.101 -1.216 0.519 0.464 0.877 RESID 45 (A): -2.193 -0.098 1.432 0.763 -0.622 -0.642 RESID 46 (A): -2.091 0.096 0.131 -0.331 -0.303 0.319 RESID 47 (L): 4.229 0.205 2.449 0.133 0.390 0.823 RESID 48 (I): 2.988 -0.091 0.546 1.913 1.244 0.852 RESID 49 (K): 0.693 -0.168 0.344 0.178 -0.887 -0.110 RESID 50 (I): 4.470 -0.387 0.378 0.598 0.485 -0.564 RESID 51 (G): -0.801 ----- -0.405 -0.108 ----- 0.135 RESID 52 (E): -0.924 0.169 -0.595 -1.122 -0.002 -0.033 RESID 53 (V): 5.583 0.138 ----- -0.034 1.069 0.110 RESID 54 (P): ----- -0.070 ----- 0.063 0.562 ----- RESID 55 (P): ----- -0.152 0.190 0.521 0.092 ----- RESID 56 (D): -4.748 -0.003 -0.163 -0.551 -1.012 0.169 RESID 57 (Q): 1.100 -0.043 0.115 0.767 0.933 0.454 RESID 58 (L): 1.206 0.085 0.730 0.482 0.303 -0.041 RESID 59 (D): 2.395 -0.095 0.180 0.385 -1.408 1.043 RESID 60 (S): 1.237 -0.126 0.467 0.635 -0.772 0.215 RESID 61 (Q): 1.631 -0.188 1.052 0.574 -0.479 0.013 RESID 62 (D): 2.497 0.139 -0.197 0.147 0.387 -0.203 RESID 63 (K): 2.061 -0.141 -0.444 0.810 -0.015 0.388 RESID 64 (L): -0.487 0.046 1.271 0.247 -0.059 0.492 RESID 65 (W): -0.771 0.137 0.276 1.158 -0.248 -0.315 RESID 66 (A): 0.445 0.135 1.193 0.758 -0.362 0.869 RESID 67 (D): 0.874 0.101 0.475 0.963 -0.678 -0.076 RESID 68 (E): 3.459 -0.026 0.996 0.668 -0.081 -0.298 RESID 69 (V): 4.959 -0.570 -0.294 0.999 -0.356 1.071 RESID 70 (R): 0.110 -0.137 1.367 0.332 -0.452 0.323 RESID 71 (E): 0.475 0.211 -0.162 0.764 0.739 0.216 RESID 72 (L): 0.407 -0.072 0.225 0.312 -0.656 0.149 RESID 73 (S): -1.581 -0.362 -1.062 0.869 -0.107 0.130 RESID 74 (Y): -1.828 0.198 0.179 0.155 -0.073 -0.512 RESID 75 (V): 1.098 0.116 2.526 0.638 -0.191 -0.569 RESID 76 (I): 1.086 0.001 -0.765 2.167 1.003 0.461 RESID 77 (E): 0.318 -0.221 -0.817 1.339 0.684 0.586 RESID 78 (D): -3.313 0.042 -0.636 0.896 1.415 -0.078 RESID 79 (A): -1.339 -0.034 1.470 -0.206 0.160 -0.352 RESID 80 (V): 5.379 -0.309 -0.254 2.457 0.211 1.292 RESID 81 (D): -0.089 0.261 1.813 0.141 -0.856 0.019 RESID 82 (K): 0.940 -0.026 -0.102 0.260 0.128 0.387 RESID 83 (F): -0.736 -0.036 0.793 1.549 0.569 0.205 RESID 84 (L): -0.511 0.047 0.781 0.629 1.275 0.149 RESID 85 (V): -4.074 0.455 0.492 -1.534 0.155 0.191 RESID 86 (R): 2.891 0.175 -1.604 -1.804 0.416 0.196 RESID 87 (V): 2.839 0.027 -1.521 -1.709 0.306 0.003 RESID 88 (H): 2.722 0.200 -0.566 -1.127 0.105 -0.394 RESID 89 (G): 0.913 ----- -0.932 -0.647 ----- 0.252 RESID 90 (V): -1.817 -0.049 -0.070 1.360 -0.505 0.469 RESID 91 (E): -0.920 0.160 ----- -0.404 0.041 0.078 RESID 92 (P): ----- -0.054 0.688 -0.097 0.145 ----- RESID 93 (D): -1.416 -0.184 ----- 0.668 -2.619 0.156 RESID 94 (D): 0.560 -0.107 -0.905 -0.970 -0.674 -0.356 RESID 95 (N): -0.811 0.149 -0.776 -1.948 0.665 -0.239 RESID 96 (T): -0.261 0.072 -0.680 -1.216 1.261 0.038 RESID 97 (N): 0.732 -0.001 -0.126 -0.821 -0.014 0.498 RESID 98 (G): 2.520 ----- 0.403 -0.242 ----- 0.678 RESID 99 (F): -0.435 0.074 ----- 0.779 -1.198 -0.306 RESID 100 (K): 1.041 ----- ----- ----- ----- -0.219 RESID 101 (G): 1.914 ----- 1.312 0.933 ----- 0.558 RESID 102 (L): -1.804 0.134 1.891 0.123 0.039 0.233 RESID 103 (M): 2.839 0.198 -0.111 0.743 -0.195 0.323 RESID 104 (K): 0.919 -0.154 -0.098 1.527 0.177 0.176 RESID 105 (R): -1.249 -0.038 0.405 -0.222 0.716 -0.661 RESID 106 (T): 5.557 0.002 -0.038 1.810 -0.923 0.562 RESID 107 (T): 2.338 0.004 0.156 0.814 1.148 0.878 RESID 108 (K): -0.166 0.005 0.174 0.219 0.260 -0.141 RESID 109 (L): 0.168 0.106 0.390 0.818 -0.417 -0.044 RESID 110 (L): 1.087 0.231 -0.389 -0.205 0.560 0.137 RESID 111 (K): -0.054 0.007 -0.800 -0.200 0.995 0.092 RESID 112 (K): -3.310 0.198 -0.472 0.134 0.816 -0.985 RESID 113 (V): -0.693 -0.223 -0.436 -1.891 0.872 -0.317 RESID 114 (V): -1.333 0.067 -0.530 -1.500 0.338 -0.140 RESID 115 (D): 2.029 -0.009 0.406 -0.264 -0.270 0.457 RESID 116 (K): 1.143 -0.024 -0.690 -0.036 0.040 0.174 RESID 117 (H): 2.949 -0.193 -0.366 -0.333 -1.898 -0.265 RESID 118 (G): 0.899 ----- -0.084 1.027 ----- 0.402 RESID 119 (I): -3.390 0.243 -1.592 -0.377 2.104 0.146 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 111 Average Difference: -0.430 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 124 Average Difference: -0.005 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 109 Average Difference: -0.105 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 115 Average Difference: -0.285 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 106 Average Difference: -0.098 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 111 Average Difference: -0.158 +/- 0.451 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.512 0.237 RESID 4 (N): C 175.260 175.260 175.454 -0.194 RESID 4 (N): CA 53.831 53.831 54.992 -1.161 RESID 4 (N): CB 38.681 38.681 38.457 0.224 RESID 5 (A): N 123.648 123.648 118.615 5.033 RESID 5 (A): HA 4.290 4.290 4.615 -0.325 RESID 5 (A): C 178.256 178.256 179.082 -0.826 RESID 5 (A): CA 53.081 53.081 51.467 1.614 RESID 5 (A): CB 19.025 19.025 18.369 0.656 RESID 5 (A): H 8.520 8.520 8.127 0.394 RESID 6 (G): N 107.044 107.044 108.510 -1.466 RESID 6 (G): C 174.961 174.961 175.142 -0.181 RESID 6 (G): CA 45.830 45.830 47.187 -1.357 RESID 6 (G): H 8.350 8.350 8.182 0.168 RESID 7 (A): N 123.366 123.366 123.374 -0.008 RESID 7 (A): HA 4.216 4.216 4.173 0.043 RESID 7 (A): C 179.006 179.006 178.806 0.200 RESID 7 (A): CA 53.703 53.703 54.376 -0.673 RESID 7 (A): CB 18.844 18.844 18.431 0.413 RESID 7 (A): H 8.078 8.078 8.113 -0.035 RESID 8 (I): N 117.376 117.376 118.182 -0.806 RESID 8 (I): HA 3.780 3.780 3.822 -0.042 RESID 8 (I): C 177.032 177.032 178.353 -1.321 RESID 8 (I): CA 63.158 63.158 64.134 -0.976 RESID 8 (I): CB 36.289 36.289 38.183 -1.894 RESID 8 (I): H 7.943 7.943 7.542 0.401 RESID 9 (A): N 121.414 121.414 122.978 -1.564 RESID 9 (A): HA 3.933 3.933 4.043 -0.110 RESID 9 (A): C 180.515 180.515 179.430 1.085 RESID 9 (A): CA 55.098 55.098 54.978 0.120 RESID 9 (A): CB 18.161 18.161 18.130 0.031 RESID 9 (A): H 8.062 8.062 7.653 0.409 RESID 10 (K): N 114.594 114.594 118.353 -3.759 RESID 10 (K): HA 4.164 4.164 4.124 0.040 RESID 10 (K): C 178.099 178.099 178.256 -0.157 RESID 10 (K): CA 57.840 57.840 57.904 -0.064 RESID 10 (K): CB 32.469 32.469 31.954 0.515 RESID 10 (K): H 7.554 7.554 7.694 -0.140 RESID 11 (L): N 119.662 119.662 119.176 0.486 RESID 11 (L): HA 4.078 4.078 4.142 -0.064 RESID 11 (L): C 177.930 177.930 178.169 -0.239 RESID 11 (L): CA 56.556 56.556 56.272 0.284 RESID 11 (L): CB 43.088 43.088 41.643 1.445 RESID 11 (L): H 7.814 7.814 7.394 0.420 RESID 12 (I): N 117.945 117.945 120.673 -2.728 RESID 12 (I): HA 3.692 3.692 3.897 -0.205 RESID 12 (I): CA 67.629 67.629 66.312 1.317 RESID 12 (I): CB 36.410 36.410 34.682 1.728 RESID 12 (I): H 7.426 7.426 7.751 -0.325 RESID 13 (P): HA 4.403 4.403 4.276 0.127 RESID 13 (P): C 179.030 179.030 178.912 0.118 RESID 13 (P): CA 65.244 65.244 65.408 -0.164 RESID 13 (P): CB 30.809 30.809 31.024 -0.215 RESID 14 (K): N 117.855 117.855 118.883 -1.028 RESID 14 (K): HA 4.145 4.145 4.013 0.132 RESID 14 (K): C 178.565 178.565 178.810 -0.245 RESID 14 (K): CA 59.433 59.433 59.466 -0.033 RESID 14 (K): CB 32.925 32.925 32.115 0.810 RESID 14 (K): H 6.685 6.685 7.392 -0.707 RESID 15 (L): N 118.008 118.008 117.958 0.050 RESID 15 (L): HA 4.003 4.003 4.294 -0.291 RESID 15 (L): C 178.662 178.662 179.010 -0.348 RESID 15 (L): CA 57.712 57.712 56.961 0.751 RESID 15 (L): CB 41.999 41.999 42.351 -0.352 RESID 15 (L): H 8.148 8.148 7.553 0.595 RESID 16 (G): N 103.895 103.895 107.518 -3.623 RESID 16 (G): C 176.838 176.838 176.738 0.100 RESID 16 (G): CA 47.365 47.365 47.193 0.172 RESID 16 (G): H 8.104 8.104 8.028 0.076 RESID 17 (E): N 121.655 121.655 122.389 -0.734 RESID 17 (E): HA 4.133 4.133 4.228 -0.095 RESID 17 (E): C 179.007 179.007 179.020 -0.013 RESID 17 (E): CA 58.811 58.811 58.466 0.345 RESID 17 (E): CB 29.133 29.133 29.477 -0.344 RESID 17 (E): H 7.817 7.817 7.991 -0.174 RESID 18 (L): N 117.834 117.834 119.690 -1.856 RESID 18 (L): HA 4.118 4.118 4.306 -0.188 RESID 18 (L): C 177.658 177.658 177.166 0.492 RESID 18 (L): CA 57.029 57.029 55.355 1.674 RESID 18 (L): CB 41.670 41.670 41.171 0.499 RESID 18 (L): H 7.389 7.389 8.074 -0.685 RESID 19 (L): N 113.694 113.694 116.891 -3.197 RESID 19 (L): HA 4.162 4.162 4.400 -0.238 RESID 19 (L): C 178.123 178.123 177.861 0.262 RESID 19 (L): CA 55.852 55.852 54.999 0.853 RESID 19 (L): CB 42.220 42.220 41.873 0.347 RESID 19 (L): H 7.269 7.269 7.476 -0.207 RESID 20 (V): N 112.778 112.778 113.439 -0.661 RESID 20 (V): HA 4.443 4.443 4.097 0.346 RESID 20 (V): C 177.021 177.021 177.051 -0.030 RESID 20 (V): CA 61.855 61.855 63.823 -1.968 RESID 20 (V): CB 32.778 32.778 32.468 0.311 RESID 20 (V): H 7.356 7.356 7.387 -0.031 RESID 21 (G): N 108.962 108.962 107.999 0.963 RESID 21 (G): C 173.813 173.813 174.059 -0.246 RESID 21 (G): CA 45.046 45.046 44.714 0.332 RESID 21 (G): H 7.925 7.925 8.352 -0.427 RESID 22 (E): N 120.607 120.607 122.910 -2.303 RESID 22 (E): HA 4.278 4.278 4.604 -0.326 RESID 22 (E): C 175.869 175.869 175.484 0.385 RESID 22 (E): CA 56.030 56.030 55.416 0.613 RESID 22 (E): CB 28.681 28.681 29.015 -0.334 RESID 22 (E): H 8.300 8.300 8.774 -0.474 RESID 23 (Y): N 120.738 120.738 119.347 1.391 RESID 23 (Y): HA 4.557 4.557 5.003 -0.446 RESID 23 (Y): C 175.264 175.264 174.167 1.097 RESID 23 (Y): CA 57.561 57.561 57.013 0.548 RESID 23 (Y): CB 39.246 39.246 39.242 0.004 RESID 23 (Y): H 7.756 7.756 7.442 0.314 RESID 24 (K): N 122.095 122.095 121.893 0.202 RESID 24 (K): HA 4.183 4.183 4.414 -0.231 RESID 24 (K): C 175.742 175.742 174.913 0.829 RESID 24 (K): CA 56.118 56.118 55.940 0.178 RESID 24 (K): CB 30.719 30.719 31.154 -0.435 RESID 24 (K): H 8.692 8.692 8.462 0.230 RESID 25 (L): N 121.123 121.123 119.399 1.724 RESID 25 (L): HA 4.492 4.492 4.556 -0.064 RESID 25 (L): C 177.487 177.487 176.227 1.260 RESID 25 (L): CA 54.334 54.334 53.346 0.988 RESID 25 (L): CB 43.758 43.758 44.904 -1.146 RESID 25 (L): H 8.088 8.088 7.777 0.311 RESID 26 (H): N 122.993 122.993 119.521 3.472 RESID 26 (H): HA 4.501 4.501 4.685 -0.184 RESID 26 (H): C 176.716 176.716 176.913 -0.197 RESID 26 (H): CA 57.197 57.197 55.472 1.725 RESID 26 (H): CB 31.357 31.357 30.676 0.681 RESID 26 (H): H 8.882 8.882 8.368 0.514 RESID 27 (K): N 124.894 124.894 121.107 3.787 RESID 27 (K): HA 3.948 3.948 4.385 -0.437 RESID 27 (K): C 178.873 178.873 178.974 -0.101 RESID 27 (K): CA 60.011 60.011 58.738 1.273 RESID 27 (K): CB 32.442 32.442 32.536 -0.094 RESID 27 (K): H 8.699 8.699 8.584 0.115 RESID 28 (G): N 111.258 111.258 107.091 4.167 RESID 28 (G): C 176.131 176.131 176.312 -0.181 RESID 28 (G): CA 46.490 46.490 46.810 -0.320 RESID 28 (G): H 9.814 9.814 8.783 1.031 RESID 29 (V): N 122.719 122.719 121.678 1.041 RESID 29 (V): HA 3.892 3.892 3.677 0.215 RESID 29 (V): C 177.628 177.628 177.782 -0.154 RESID 29 (V): CA 65.520 65.520 64.368 1.152 RESID 29 (V): CB 31.742 31.742 31.206 0.536 RESID 29 (V): H 7.431 7.431 7.476 -0.045 RESID 30 (K): N 119.791 119.791 120.074 -0.283 RESID 30 (K): HA 3.635 3.635 3.850 -0.215 RESID 30 (K): C 177.666 177.666 178.270 -0.604 RESID 30 (K): CA 61.024 61.024 59.938 1.086 RESID 30 (K): CB 32.405 32.405 31.890 0.515 RESID 30 (K): H 8.255 8.255 8.123 0.132 RESID 31 (K): N 117.918 117.918 117.956 -0.038 RESID 31 (K): HA 4.116 4.116 4.251 -0.135 RESID 31 (K): C 177.784 177.784 178.815 -1.031 RESID 31 (K): CA 58.703 58.703 59.432 -0.729 RESID 31 (K): CB 31.845 31.845 32.265 -0.420 RESID 31 (K): H 7.689 7.689 7.501 0.188 RESID 32 (N): N 116.347 116.347 118.102 -1.755 RESID 32 (N): HA 4.520 4.520 4.347 0.173 RESID 32 (N): C 177.764 177.764 177.312 0.452 RESID 32 (N): CA 56.315 56.315 56.205 0.111 RESID 32 (N): CB 38.632 38.632 38.583 0.049 RESID 32 (N): H 7.556 7.556 7.944 -0.388 RESID 33 (I): N 120.592 120.592 120.882 -0.290 RESID 33 (I): HA 3.282 3.282 3.729 -0.447 RESID 33 (I): C 177.074 177.074 177.395 -0.321 RESID 33 (I): CA 65.888 65.888 65.049 0.839 RESID 33 (I): CB 37.178 37.178 37.884 -0.706 RESID 33 (I): H 8.236 8.236 7.682 0.554 RESID 34 (E): N 120.595 120.595 119.597 0.998 RESID 34 (E): HA 3.788 3.788 3.891 -0.103 RESID 34 (E): C 179.739 179.739 179.060 0.679 RESID 34 (E): CA 60.239 60.239 59.795 0.444 RESID 34 (E): CB 29.845 29.845 28.939 0.906 RESID 34 (E): H 8.551 8.551 8.645 -0.094 RESID 35 (D): N 120.600 120.600 121.062 -0.462 RESID 35 (D): HA 4.412 4.412 4.559 -0.147 RESID 35 (D): C 178.681 178.681 178.489 0.192 RESID 35 (D): CA 57.462 57.462 56.596 0.866 RESID 35 (D): CB 39.750 39.750 40.708 -0.958 RESID 35 (D): H 8.670 8.670 7.633 1.037 RESID 36 (L): N 123.004 123.004 120.686 2.318 RESID 36 (L): HA 4.095 4.095 3.999 0.096 RESID 36 (L): C 178.035 178.035 178.827 -0.792 RESID 36 (L): CA 58.028 58.028 58.074 -0.046 RESID 36 (L): CB 41.876 41.876 42.054 -0.178 RESID 36 (L): H 8.166 8.166 7.935 0.231 RESID 37 (L): N 120.178 120.178 119.186 0.992 RESID 37 (L): HA 3.856 3.856 4.081 -0.225 RESID 37 (L): C 178.128 178.128 178.112 0.016 RESID 37 (L): CA 58.675 58.675 57.933 0.742 RESID 37 (L): CB 42.155 42.155 41.565 0.590 RESID 37 (L): H 8.736 8.736 8.429 0.307 RESID 38 (K): N 118.110 118.110 119.350 -1.240 RESID 38 (K): HA 3.933 3.933 3.957 -0.024 RESID 38 (K): C 179.533 179.533 178.560 0.973 RESID 38 (K): CA 60.273 60.273 59.923 0.350 RESID 38 (K): CB 32.277 32.277 32.227 0.050 RESID 38 (K): H 7.770 7.770 7.417 0.353 RESID 39 (E): N 119.265 119.265 118.785 0.480 RESID 39 (E): HA 4.302 4.302 4.121 0.181 RESID 39 (E): C 179.720 179.720 179.252 0.468 RESID 39 (E): CA 58.758 58.758 58.866 -0.108 RESID 39 (E): CB 29.590 29.590 29.271 0.319 RESID 39 (E): H 7.709 7.709 8.049 -0.340 RESID 40 (L): N 119.007 119.007 121.658 -2.651 RESID 40 (L): HA 4.050 4.050 4.193 -0.143 RESID 40 (L): C 179.690 179.690 178.774 0.916 RESID 40 (L): CA 57.651 57.651 57.649 0.002 RESID 40 (L): CB 41.685 41.685 41.887 -0.202 RESID 40 (L): H 8.851 8.851 7.824 1.027 RESID 41 (K): N 120.500 120.500 119.173 1.327 RESID 41 (K): HA 3.952 3.952 4.027 -0.075 RESID 41 (K): C 180.223 180.223 178.906 1.317 RESID 41 (K): CA 60.891 60.891 59.772 1.119 RESID 41 (K): CB 32.067 32.067 32.138 -0.071 RESID 41 (K): H 8.482 8.482 8.223 0.259 RESID 42 (T): N 119.555 119.555 112.085 7.470 RESID 42 (T): HA 4.000 4.000 4.268 -0.268 RESID 42 (T): C 176.633 176.633 176.531 0.102 RESID 42 (T): CA 66.574 66.574 64.624 1.950 RESID 42 (T): CB 67.924 67.924 68.453 -0.528 RESID 42 (T): H 7.863 7.863 7.641 0.222 RESID 43 (M): N 122.839 122.839 121.981 0.858 RESID 43 (M): HA 4.022 4.022 4.107 -0.085 RESID 43 (M): C 177.290 177.290 178.012 -0.722 RESID 43 (M): CA 59.731 59.731 60.067 -0.336 RESID 43 (M): CB 33.610 33.610 32.414 1.196 RESID 43 (M): H 8.714 8.714 7.727 0.987 RESID 44 (N): N 118.049 118.049 117.655 0.394 RESID 44 (N): HA 4.374 4.374 4.299 0.075 RESID 44 (N): C 176.297 176.297 177.386 -1.089 RESID 44 (N): CA 56.894 56.894 56.542 0.352 RESID 44 (N): CB 39.406 39.406 38.908 0.498 RESID 44 (N): H 8.988 8.988 8.451 0.537 RESID 45 (A): N 119.260 119.260 121.342 -2.082 RESID 45 (A): HA 4.066 4.066 4.199 -0.133 RESID 45 (A): C 180.476 180.476 179.168 1.308 RESID 45 (A): CA 55.268 55.268 54.403 0.865 RESID 45 (A): CB 17.688 17.688 18.345 -0.657 RESID 45 (A): H 7.675 7.675 7.495 0.180 RESID 46 (A): N 121.126 121.126 122.602 -1.476 RESID 46 (A): HA 4.116 4.116 4.077 0.039 RESID 46 (A): C 179.314 179.314 179.335 -0.021 RESID 46 (A): CA 54.986 54.986 55.063 -0.077 RESID 46 (A): CB 18.222 18.222 18.466 -0.244 RESID 46 (A): H 7.872 7.872 7.809 0.063 RESID 47 (L): N 119.328 119.328 115.598 3.730 RESID 47 (L): HA 4.191 4.191 4.165 0.026 RESID 47 (L): C 180.403 180.403 177.983 2.420 RESID 47 (L): CA 58.046 58.046 58.125 -0.079 RESID 47 (L): CB 41.950 41.950 41.706 0.244 RESID 47 (L): H 8.529 8.529 8.165 0.364 RESID 48 (I): N 121.653 121.653 118.430 3.223 RESID 48 (I): HA 3.702 3.702 3.797 -0.095 RESID 48 (I): C 178.730 178.730 178.523 0.207 RESID 48 (I): CA 64.910 64.910 62.933 1.977 RESID 48 (I): CB 37.912 37.912 36.677 1.235 RESID 48 (I): H 8.386 8.386 7.165 1.221 RESID 49 (K): N 119.896 119.896 120.430 -0.534 RESID 49 (K): HA 4.043 4.043 4.099 -0.056 RESID 49 (K): C 179.999 179.999 179.081 0.918 RESID 49 (K): CA 59.057 59.057 59.033 0.024 RESID 49 (K): CB 31.961 31.961 32.390 -0.429 RESID 49 (K): H 7.456 7.456 7.449 0.007 RESID 50 (I): N 119.964 119.964 114.083 5.881 RESID 50 (I): HA 3.736 3.736 3.817 -0.081 RESID 50 (I): C 177.960 177.960 176.850 1.110 RESID 50 (I): CA 64.349 64.349 62.920 1.429 RESID 50 (I): CB 38.132 38.132 37.792 0.340 RESID 50 (I): H 8.154 8.154 8.198 -0.044 RESID 51 (G): N 106.709 106.709 106.039 0.670 RESID 51 (G): C 174.461 174.461 174.905 -0.444 RESID 51 (G): CA 45.909 45.909 45.313 0.596 RESID 51 (G): H 7.932 7.932 7.644 0.288 RESID 52 (E): N 118.736 118.736 119.841 -1.105 RESID 52 (E): HA 4.320 4.320 4.221 0.099 RESID 52 (E): C 176.789 176.789 177.338 -0.549 RESID 52 (E): CA 56.274 56.274 57.218 -0.944 RESID 52 (E): CB 30.112 30.112 29.942 0.170 RESID 52 (E): H 7.597 7.597 7.720 -0.123 RESID 53 (V): N 122.982 122.982 118.234 4.748 RESID 53 (V): HA 4.261 4.261 4.238 0.023 RESID 53 (V): CA 60.385 60.385 59.040 1.345 RESID 53 (V): CB 32.822 32.822 30.758 2.064 RESID 53 (V): H 7.511 7.511 7.379 0.132 RESID 54 (P): HA 4.645 4.645 4.792 -0.147 RESID 54 (P): CA 61.578 61.578 61.532 0.046 RESID 54 (P): CB 31.535 31.535 31.003 0.532 RESID 55 (P): HA 4.191 4.191 4.328 -0.137 RESID 55 (P): C 178.258 178.258 177.871 0.387 RESID 55 (P): CA 65.428 65.428 64.880 0.548 RESID 55 (P): CB 31.846 31.846 31.686 0.161 RESID 56 (D): N 114.117 114.117 119.311 -5.194 RESID 56 (D): HA 4.491 4.491 4.515 -0.024 RESID 56 (D): C 176.696 176.696 176.977 -0.281 RESID 56 (D): CA 55.138 55.138 55.937 -0.798 RESID 56 (D): CB 39.726 39.726 40.797 -1.071 RESID 56 (D): H 8.489 8.489 8.766 -0.277 RESID 57 (Q): N 117.641 117.641 117.092 0.549 RESID 57 (Q): HA 4.374 4.374 4.445 -0.071 RESID 57 (Q): C 175.765 175.765 175.258 0.507 RESID 57 (Q): CA 55.290 55.290 55.077 0.213 RESID 57 (Q): CB 29.646 29.646 29.555 0.091 RESID 57 (Q): H 8.206 8.206 7.680 0.526 RESID 58 (L): N 122.141 122.141 120.446 1.695 RESID 58 (L): HA 4.450 4.450 4.448 0.002 RESID 58 (L): C 176.849 176.849 175.940 0.909 RESID 58 (L): CA 54.995 54.995 53.922 1.073 RESID 58 (L): CB 43.231 43.231 43.753 -0.522 RESID 58 (L): H 7.152 7.152 7.178 -0.026 RESID 59 (D): N 125.643 125.643 119.774 5.869 RESID 59 (D): HA 4.719 4.719 4.810 -0.091 RESID 59 (D): C 177.249 177.249 177.103 0.146 RESID 59 (D): CA 53.403 53.403 53.141 0.262 RESID 59 (D): CB 42.232 42.232 43.698 -1.466 RESID 59 (D): H 9.312 9.312 8.222 1.090 RESID 60 (S): N 116.550 116.550 115.983 0.567 RESID 60 (S): HA 4.124 4.124 4.206 -0.082 RESID 60 (S): C 176.840 176.840 176.005 0.835 RESID 60 (S): CA 61.722 61.722 60.991 0.731 RESID 60 (S): CB 62.815 62.815 63.462 -0.647 RESID 60 (S): H 8.647 8.647 8.592 0.055 RESID 61 (Q): N 121.394 121.394 119.330 2.064 RESID 61 (Q): HA 4.131 4.131 4.207 -0.076 RESID 61 (Q): C 178.629 178.629 177.615 1.014 RESID 61 (Q): CA 58.753 58.753 58.902 -0.149 RESID 61 (Q): CB 28.253 28.253 28.648 -0.395 RESID 61 (Q): H 8.453 8.453 7.868 0.585 RESID 62 (D): N 122.187 122.187 118.595 3.592 RESID 62 (D): HA 4.619 4.619 4.404 0.215 RESID 62 (D): C 178.318 178.318 178.542 -0.224 RESID 62 (D): CA 57.462 57.462 57.389 0.073 RESID 62 (D): CB 41.036 41.036 40.470 0.566 RESID 62 (D): H 8.311 8.311 8.666 -0.355 RESID 63 (K): N 120.325 120.325 119.141 1.184 RESID 63 (K): HA 4.009 4.009 4.205 -0.196 RESID 63 (K): C 178.765 178.765 179.517 -0.752 RESID 63 (K): CA 59.753 59.753 58.788 0.965 RESID 63 (K): CB 32.453 32.453 32.181 0.272 RESID 63 (K): H 7.923 7.923 7.557 0.366 RESID 64 (L): N 119.491 119.491 120.711 -1.220 RESID 64 (L): HA 4.226 4.226 4.114 0.112 RESID 64 (L): C 179.526 179.526 178.609 0.917 RESID 64 (L): CA 57.798 57.798 57.373 0.425 RESID 64 (L): CB 41.775 41.775 40.847 0.928 RESID 64 (L): H 7.820 7.820 7.402 0.418 RESID 65 (W): N 120.674 120.674 120.853 -0.179 RESID 65 (W): HA 4.308 4.308 4.445 -0.137 RESID 65 (W): C 177.379 177.379 177.546 -0.167 RESID 65 (W): CA 61.802 61.802 60.718 1.084 RESID 65 (W): CB 28.411 28.411 29.050 -0.639 RESID 65 (W): H 8.196 8.196 8.345 -0.149 RESID 66 (A): N 120.606 120.606 119.606 1.000 RESID 66 (A): HA 3.709 3.709 3.692 0.017 RESID 66 (A): C 180.376 180.376 179.036 1.340 RESID 66 (A): CA 55.564 55.564 54.699 0.865 RESID 66 (A): CB 17.654 17.654 18.117 -0.463 RESID 66 (A): H 8.305 8.305 7.637 0.668 RESID 67 (D): N 119.175 119.175 118.834 0.341 RESID 67 (D): HA 4.450 4.450 4.374 0.076 RESID 67 (D): C 178.757 178.757 178.110 0.647 RESID 67 (D): CA 57.492 57.492 56.559 0.933 RESID 67 (D): CB 40.154 40.154 40.808 -0.654 RESID 67 (D): H 7.945 7.945 7.849 0.096 RESID 68 (E): N 122.322 122.322 118.752 3.570 RESID 68 (E): HA 4.015 4.015 4.257 -0.242 RESID 68 (E): C 180.055 180.055 178.906 1.149 RESID 68 (E): CA 60.110 60.110 59.388 0.722 RESID 68 (E): CB 29.647 29.647 29.225 0.422 RESID 68 (E): H 8.168 8.168 7.633 0.535 RESID 69 (V): N 122.135 122.135 117.974 4.161 RESID 69 (V): HA 3.252 3.252 3.587 -0.335 RESID 69 (V): C 177.736 177.736 177.795 -0.059 RESID 69 (V): CA 66.539 66.539 66.440 0.099 RESID 69 (V): CB 31.242 31.242 31.557 -0.315 RESID 69 (V): H 8.424 8.424 7.039 1.385 RESID 70 (R): N 121.373 121.373 120.266 1.107 RESID 70 (R): HA 3.692 3.692 3.975 -0.283 RESID 70 (R): C 179.117 179.117 178.494 0.623 RESID 70 (R): CA 60.165 60.165 59.583 0.583 RESID 70 (R): CB 29.654 29.654 30.253 -0.599 RESID 70 (R): H 7.916 7.916 7.365 0.551 RESID 71 (E): N 119.075 119.075 118.712 0.363 RESID 71 (E): HA 4.063 4.063 3.861 0.202 RESID 71 (E): C 179.119 179.119 179.218 -0.099 RESID 71 (E): CA 59.687 59.687 58.770 0.917 RESID 71 (E): CB 29.270 29.270 28.884 0.386 RESID 71 (E): H 8.031 8.031 8.147 -0.116 RESID 72 (L): N 120.503 120.503 119.800 0.703 RESID 72 (L): HA 4.057 4.057 4.183 -0.126 RESID 72 (L): C 178.734 178.734 178.783 -0.049 RESID 72 (L): CA 57.422 57.422 56.642 0.781 RESID 72 (L): CB 41.408 41.408 42.114 -0.706 RESID 72 (L): H 8.175 8.175 7.488 0.687 RESID 73 (S): N 115.243 115.243 115.078 0.165 RESID 73 (S): HA 3.824 3.824 4.163 -0.339 RESID 73 (S): C 175.697 175.697 176.643 -0.946 RESID 73 (S): CA 62.384 62.384 61.419 0.965 RESID 73 (S): CB 62.093 62.093 62.530 -0.437 RESID 73 (S): H 8.411 8.411 8.033 0.378 RESID 74 (Y): N 121.342 121.342 121.446 -0.104 RESID 74 (Y): HA 4.491 4.491 4.238 0.253 RESID 74 (Y): C 178.747 178.747 177.818 0.929 RESID 74 (Y): CA 60.435 60.435 60.882 -0.447 RESID 74 (Y): CB 37.507 37.507 37.935 -0.428 RESID 74 (Y): H 7.314 7.314 7.651 -0.337 RESID 75 (V): N 120.779 120.779 118.859 1.920 RESID 75 (V): HA 3.861 3.861 3.781 0.080 RESID 75 (V): C 179.788 179.788 178.217 1.571 RESID 75 (V): CA 66.048 66.048 65.007 1.041 RESID 75 (V): CB 31.714 31.714 30.487 1.227 RESID 75 (V): H 7.740 7.740 7.902 -0.162 RESID 76 (I): N 120.598 120.598 119.588 1.010 RESID 76 (I): HA 3.700 3.700 3.686 0.014 RESID 76 (I): C 177.066 177.066 177.834 -0.768 RESID 76 (I): CA 65.919 65.919 64.439 1.480 RESID 76 (I): CB 37.385 37.385 37.436 -0.051 RESID 76 (I): H 8.584 8.584 7.529 1.055 RESID 77 (E): N 120.468 120.468 120.859 -0.391 RESID 77 (E): HA 3.649 3.649 3.854 -0.205 RESID 77 (E): C 177.502 177.502 178.433 -0.931 RESID 77 (E): CA 60.862 60.862 60.031 0.831 RESID 77 (E): CB 29.352 29.352 29.162 0.190 RESID 77 (E): H 8.445 8.445 8.293 0.152 RESID 78 (D): N 117.382 117.382 119.896 -2.514 RESID 78 (D): HA 4.391 4.391 4.382 0.009 RESID 78 (D): C 177.382 177.382 178.129 -0.747 RESID 78 (D): CA 57.495 57.495 57.271 0.224 RESID 78 (D): CB 41.935 41.935 40.187 1.748 RESID 78 (D): H 7.885 7.885 7.698 0.187 RESID 79 (A): N 120.171 120.171 121.316 -1.145 RESID 79 (A): HA 4.050 4.050 3.994 0.056 RESID 79 (A): C 181.193 181.193 178.880 2.313 RESID 79 (A): CA 55.055 55.055 55.202 -0.147 RESID 79 (A): CB 18.420 18.420 18.680 -0.260 RESID 79 (A): H 7.754 7.754 7.995 -0.241 RESID 80 (V): N 119.541 119.541 112.309 7.232 RESID 80 (V): HA 3.677 3.677 3.952 -0.275 RESID 80 (V): C 177.096 177.096 177.745 -0.649 RESID 80 (V): CA 67.084 67.084 63.166 3.918 RESID 80 (V): CB 31.443 31.443 31.848 -0.405 RESID 80 (V): H 8.635 8.635 7.386 1.249 RESID 81 (D): N 121.140 121.140 121.817 -0.677 RESID 81 (D): HA 4.469 4.469 4.354 0.115 RESID 81 (D): C 179.569 179.569 178.399 1.170 RESID 81 (D): CA 57.929 57.929 57.341 0.588 RESID 81 (D): CB 39.935 39.935 40.602 -0.667 RESID 81 (D): H 8.575 8.575 8.326 0.249 RESID 82 (K): N 118.159 118.159 118.521 -0.362 RESID 82 (K): HA 4.021 4.021 4.060 -0.039 RESID 82 (K): C 178.890 178.890 178.903 -0.013 RESID 82 (K): CA 59.067 59.067 58.554 0.513 RESID 82 (K): CB 32.587 32.587 31.879 0.708 RESID 82 (K): H 8.079 8.079 7.967 0.112 RESID 83 (F): N 120.900 120.900 120.441 0.459 RESID 83 (F): HA 4.276 4.276 4.392 -0.116 RESID 83 (F): C 177.269 177.269 176.514 0.755 RESID 83 (F): CA 60.943 60.943 60.534 0.409 RESID 83 (F): CB 39.747 39.747 39.583 0.164 RESID 83 (F): H 8.015 8.015 7.805 0.210 RESID 84 (L): N 118.209 118.209 118.768 -0.559 RESID 84 (L): HA 3.942 3.942 4.235 -0.293 RESID 84 (L): C 178.774 178.774 178.064 0.710 RESID 84 (L): CA 57.170 57.170 56.294 0.876 RESID 84 (L): CB 42.193 42.193 41.223 0.970 RESID 84 (L): H 8.338 8.338 8.023 0.315 RESID 85 (V): N 116.078 116.078 120.205 -4.127 RESID 85 (V): HA 3.991 3.991 3.640 0.351 RESID 85 (V): C 177.252 177.252 177.055 0.197 RESID 85 (V): CA 64.180 64.180 65.690 -1.510 RESID 85 (V): CB 31.890 31.890 31.812 0.078 RESID 85 (V): H 7.447 7.447 7.282 0.165 RESID 86 (R): N 120.842 120.842 117.473 3.369 RESID 86 (R): HA 4.227 4.227 4.077 0.150 RESID 86 (R): C 177.520 177.520 179.044 -1.524 RESID 86 (R): CA 57.059 57.059 58.184 -1.125 RESID 86 (R): CB 30.263 30.263 29.853 0.410 RESID 86 (R): H 7.598 7.598 7.390 0.208 RESID 87 (V): N 119.293 119.293 117.779 1.514 RESID 87 (V): HA 3.825 3.825 3.837 -0.012 RESID 87 (V): C 176.121 176.121 177.098 -0.977 RESID 87 (V): CA 63.438 63.438 65.389 -1.951 RESID 87 (V): CB 31.772 31.772 30.672 1.100 RESID 87 (V): H 7.994 7.994 7.934 0.060 RESID 88 (H): N 120.016 120.016 118.121 1.895 RESID 88 (H): HA 4.637 4.637 4.514 0.123 RESID 88 (H): C 175.639 175.639 176.100 -0.461 RESID 88 (H): CA 56.351 56.351 56.084 0.267 RESID 88 (H): CB 29.681 29.681 30.471 -0.790 RESID 88 (H): H 7.969 7.969 8.328 -0.359 RESID 89 (G): N 109.587 109.587 108.844 0.743 RESID 89 (G): C 173.730 173.730 174.011 -0.281 RESID 89 (G): CA 45.169 45.169 45.700 -0.531 RESID 89 (G): H 8.083 8.083 8.058 0.025 RESID 90 (V): N 118.224 118.224 120.022 -1.798 RESID 90 (V): HA 4.138 4.138 4.254 -0.116 RESID 90 (V): C 176.018 176.018 174.994 1.024 RESID 90 (V): CA 62.425 62.425 60.762 1.663 RESID 90 (V): CB 32.616 32.616 33.255 -0.638 RESID 90 (V): H 7.944 7.944 7.349 0.595 RESID 91 (E): N 124.313 124.313 126.298 -1.985 RESID 91 (E): HA 4.606 4.606 4.385 0.221 RESID 91 (E): CA 54.176 54.176 54.221 -0.045 RESID 91 (E): CB 29.760 29.760 28.595 1.165 RESID 91 (E): H 8.423 8.423 8.343 0.080 RESID 92 (P): HA 4.337 4.337 4.436 -0.099 RESID 92 (P): C 176.504 176.504 175.710 0.794 RESID 92 (P): CA 63.372 63.372 63.013 0.360 RESID 92 (P): CB 32.167 32.167 32.178 -0.011 RESID 93 (D): N 120.275 120.275 120.716 -0.441 RESID 93 (D): HA 4.572 4.572 4.715 -0.143 RESID 93 (D): CA 53.970 53.970 54.006 -0.036 RESID 93 (D): CB 41.515 41.515 42.849 -1.334 RESID 93 (D): H 8.286 8.286 8.182 0.104 RESID 94 (D): N 121.181 121.181 123.785 -2.604 RESID 94 (D): HA 4.565 4.565 4.669 -0.104 RESID 94 (D): C 176.474 176.474 177.618 -1.144 RESID 94 (D): CA 54.373 54.373 54.743 -0.370 RESID 94 (D): CB 41.225 41.225 42.355 -1.129 RESID 94 (D): H 8.259 8.259 8.563 -0.304 RESID 95 (N): N 118.728 118.728 119.509 -0.781 RESID 95 (N): HA 4.694 4.694 4.531 0.163 RESID 95 (N): C 176.272 176.272 177.564 -1.292 RESID 95 (N): CA 53.986 53.986 55.989 -2.003 RESID 95 (N): CB 38.729 38.729 38.343 0.386 RESID 95 (N): H 8.474 8.474 8.412 0.062 RESID 96 (T): N 113.868 113.868 115.287 -1.419 RESID 96 (T): HA 4.220 4.220 4.095 0.125 RESID 96 (T): C 175.107 175.107 175.671 -0.564 RESID 96 (T): CA 63.200 63.200 65.229 -2.029 RESID 96 (T): CB 69.475 69.475 68.465 1.010 RESID 96 (T): H 8.263 8.263 8.063 0.200 RESID 97 (N): N 119.954 119.954 119.466 0.488 RESID 97 (N): HA 4.616 4.616 4.637 -0.021 RESID 97 (N): C 176.275 176.275 176.498 -0.223 RESID 97 (N): CA 53.956 53.956 54.975 -1.019 RESID 97 (N): CB 38.692 38.692 38.730 -0.038 RESID 97 (N): H 8.431 8.431 8.023 0.408 RESID 98 (G): N 108.847 108.847 107.322 1.525 RESID 98 (G): C 175.533 175.533 175.265 0.268 RESID 98 (G): CA 46.011 46.011 45.775 0.236 RESID 98 (G): H 8.338 8.338 7.741 0.597 RESID 99 (F): N 118.492 118.492 120.061 -1.569 RESID 99 (F): HA 4.248 4.248 4.126 0.122 RESID 99 (F): CA 60.959 60.959 59.391 1.568 RESID 99 (F): CB 38.159 38.159 39.150 -0.991 RESID 99 (F): H 8.370 8.370 8.612 -0.242 RESID 100 (K): N 120.987 120.987 120.393 0.594 RESID 100 (K): H 8.256 8.256 8.398 -0.142 RESID 101 (G): N 108.186 108.186 106.388 1.798 RESID 101 (G): C 177.075 177.075 176.119 0.956 RESID 101 (G): CA 46.902 46.902 46.114 0.788 RESID 101 (G): H 8.300 8.300 7.628 0.672 RESID 102 (L): N 121.439 121.439 123.962 -2.523 RESID 102 (L): HA 4.097 4.097 3.992 0.105 RESID 102 (L): C 179.836 179.836 178.082 1.754 RESID 102 (L): CA 57.358 57.358 57.660 -0.302 RESID 102 (L): CB 41.770 41.770 41.614 0.157 RESID 102 (L): H 7.777 7.777 7.904 -0.128 RESID 103 (M): N 122.290 122.290 116.991 5.299 RESID 103 (M): HA 4.220 4.220 3.734 0.486 RESID 103 (M): C 177.739 177.739 177.783 -0.044 RESID 103 (M): CA 58.739 58.739 58.023 0.716 RESID 103 (M): CB 31.895 31.895 31.707 0.188 RESID 103 (M): H 8.409 8.409 8.118 0.291 RESID 104 (K): N 119.750 119.750 116.939 2.811 RESID 104 (K): HA 4.067 4.067 4.063 0.004 RESID 104 (K): C 179.301 179.301 178.810 0.491 RESID 104 (K): CA 59.764 59.764 58.783 0.980 RESID 104 (K): CB 32.047 32.047 31.810 0.237 RESID 104 (K): H 7.916 7.916 7.380 0.536 RESID 105 (R): N 117.967 117.967 119.352 -1.385 RESID 105 (R): HA 4.026 4.026 4.119 -0.093 RESID 105 (R): C 178.777 178.777 178.170 0.607 RESID 105 (R): CA 59.364 59.364 59.189 0.175 RESID 105 (R): CB 30.997 30.997 29.843 1.154 RESID 105 (R): H 7.719 7.719 7.411 0.308 RESID 106 (T): N 117.211 117.211 112.945 4.266 RESID 106 (T): HA 4.301 4.301 4.154 0.147 RESID 106 (T): C 176.254 176.254 176.199 0.055 RESID 106 (T): CA 67.860 67.860 65.888 1.972 RESID 106 (T): CB 67.860 67.860 68.216 -0.356 RESID 106 (T): H 8.152 8.152 7.843 0.309 RESID 107 (T): N 117.939 117.939 115.972 1.967 RESID 107 (T): HA 3.971 3.971 3.909 0.062 RESID 107 (T): C 176.780 176.780 176.162 0.618 RESID 107 (T): CA 66.822 66.822 65.694 1.128 RESID 107 (T): CB 68.818 68.818 68.750 0.068 RESID 107 (T): H 8.651 8.651 7.555 1.096 RESID 108 (K): N 120.867 120.867 121.214 -0.347 RESID 108 (K): HA 4.022 4.022 4.032 -0.010 RESID 108 (K): C 179.045 179.045 178.675 0.370 RESID 108 (K): CA 59.834 59.834 58.877 0.957 RESID 108 (K): CB 32.473 32.473 32.009 0.464 RESID 108 (K): H 7.694 7.694 7.686 0.008 RESID 109 (L): N 119.472 119.472 118.601 0.871 RESID 109 (L): HA 4.321 4.321 4.341 -0.020 RESID 109 (L): C 179.974 179.974 179.520 0.454 RESID 109 (L): CA 57.593 57.593 57.531 0.062 RESID 109 (L): CB 41.860 41.860 42.249 -0.389 RESID 109 (L): H 7.559 7.559 7.490 0.069 RESID 110 (L): N 121.832 121.832 119.452 2.380 RESID 110 (L): HA 4.191 4.191 3.975 0.216 RESID 110 (L): C 178.101 178.101 178.761 -0.660 RESID 110 (L): CA 57.892 57.892 57.858 0.034 RESID 110 (L): CB 41.884 41.884 40.997 0.887 RESID 110 (L): H 8.567 8.567 7.862 0.705 RESID 111 (K): N 117.972 117.972 117.210 0.762 RESID 111 (K): HA 3.979 3.979 4.145 -0.166 RESID 111 (K): C 177.677 177.677 177.886 -0.209 RESID 111 (K): CA 58.785 58.785 58.910 -0.125 RESID 111 (K): CB 32.209 32.209 32.285 -0.076 RESID 111 (K): H 7.965 7.965 7.945 0.020 RESID 112 (K): N 115.433 115.433 117.416 -1.983 RESID 112 (K): HA 4.110 4.110 4.239 -0.129 RESID 112 (K): C 178.270 178.270 178.326 -0.056 RESID 112 (K): CA 58.951 58.951 57.536 1.415 RESID 112 (K): CB 32.791 32.791 32.687 0.104 RESID 112 (K): H 7.334 7.334 7.882 -0.548 RESID 113 (V): N 114.861 114.861 116.085 -1.224 RESID 113 (V): HA 3.831 3.831 3.761 0.070 RESID 113 (V): C 176.999 176.999 177.467 -0.468 RESID 113 (V): CA 63.505 63.505 64.613 -1.108 RESID 113 (V): CB 32.287 32.287 31.882 0.405 RESID 113 (V): H 7.298 7.298 7.431 -0.133 RESID 114 (V): N 121.457 121.457 119.605 1.852 RESID 114 (V): HA 3.722 3.722 3.734 -0.012 RESID 114 (V): C 177.737 177.737 177.219 0.518 RESID 114 (V): CA 65.224 65.224 65.299 -0.075 RESID 114 (V): CB 31.753 31.753 31.196 0.557 RESID 114 (V): H 7.855 7.855 7.601 0.254 RESID 115 (D): N 120.804 120.804 120.436 0.368 RESID 115 (D): HA 4.455 4.455 4.406 0.049 RESID 115 (D): C 177.380 177.380 177.176 0.204 RESID 115 (D): CA 55.921 55.921 56.794 -0.873 RESID 115 (D): CB 40.372 40.372 40.692 -0.320 RESID 115 (D): H 8.311 8.311 8.345 -0.034 RESID 116 (K): N 119.582 119.582 117.249 2.333 RESID 116 (K): HA 4.095 4.095 4.257 -0.162 RESID 116 (K): C 177.077 177.077 178.978 -1.901 RESID 116 (K): CA 57.711 57.711 57.649 0.062 RESID 116 (K): CB 33.488 33.488 32.950 0.538 RESID 116 (K): H 7.639 7.639 7.773 -0.134 RESID 117 (H): N 115.246 115.246 116.261 -1.015 RESID 117 (H): HA 4.625 4.625 4.425 0.200 RESID 117 (H): C 175.497 175.497 176.708 -1.211 RESID 117 (H): CA 56.175 56.175 55.987 0.188 RESID 117 (H): CB 30.475 30.475 29.753 0.722 RESID 117 (H): H 8.108 8.108 7.453 0.655 RESID 118 (G): N 109.944 109.944 108.043 1.901 RESID 118 (G): C 174.093 174.093 174.588 -0.495 RESID 118 (G): CA 46.064 46.064 45.707 0.357 RESID 118 (G): H 8.153 8.153 7.966 0.187 RESID 119 (I): N 118.468 118.468 122.224 -3.756 RESID 119 (I): HA 4.122 4.122 3.953 0.169 RESID 119 (I): C 174.777 174.777 175.639 -0.862 RESID 119 (I): CA 61.101 61.101 60.626 0.475 RESID 119 (I): CB 38.631 38.631 36.096 2.535 RESID 119 (I): H 7.828 7.828 7.410 0.418 N HA C CA CB H RESID 5 (A): 5.033 -0.325 -0.826 1.614 0.656 0.394 RESID 6 (G): -1.466 ----- -0.181 -1.357 ----- 0.168 RESID 7 (A): -0.008 0.043 0.200 -0.673 0.413 -0.035 RESID 8 (I): -0.806 -0.042 -1.321 -0.976 -1.894 0.401 RESID 9 (A): -1.564 -0.110 1.085 0.120 0.031 0.409 RESID 10 (K): -3.759 0.040 -0.157 -0.064 0.515 -0.140 RESID 11 (L): 0.486 -0.064 -0.239 0.284 1.445 0.420 RESID 12 (I): -2.728 -0.205 ----- 1.317 1.728 -0.325 RESID 13 (P): ----- 0.127 0.118 -0.164 -0.215 ----- RESID 14 (K): -1.028 0.132 -0.245 -0.033 0.810 -0.707 RESID 15 (L): 0.050 -0.291 -0.348 0.751 -0.352 0.595 RESID 16 (G): -3.623 ----- 0.100 0.172 ----- 0.076 RESID 17 (E): -0.734 -0.095 -0.013 0.345 -0.344 -0.174 RESID 18 (L): -1.856 -0.188 0.492 1.674 0.499 -0.685 RESID 19 (L): -3.197 -0.238 0.262 0.853 0.347 -0.207 RESID 20 (V): -0.661 0.346 -0.030 -1.968 0.311 -0.031 RESID 21 (G): 0.963 ----- -0.246 0.332 ----- -0.427 RESID 22 (E): -2.303 -0.326 0.385 0.613 -0.334 -0.474 RESID 23 (Y): 1.391 -0.446 1.097 0.548 0.004 0.314 RESID 24 (K): 0.202 -0.231 0.829 0.178 -0.435 0.230 RESID 25 (L): 1.724 -0.064 1.260 0.988 -1.146 0.311 RESID 26 (H): 3.472 -0.184 -0.197 1.725 0.681 0.514 RESID 27 (K): 3.787 -0.437 -0.101 1.273 -0.094 0.115 RESID 28 (G): 4.167 ----- -0.181 -0.320 ----- 1.031 RESID 29 (V): 1.041 0.215 -0.154 1.152 0.536 -0.045 RESID 30 (K): -0.283 -0.215 -0.604 1.086 0.515 0.132 RESID 31 (K): -0.038 -0.135 -1.031 -0.729 -0.420 0.188 RESID 32 (N): -1.755 0.173 0.452 0.111 0.049 -0.388 RESID 33 (I): -0.290 -0.447 -0.321 0.839 -0.706 0.554 RESID 34 (E): 0.998 -0.103 0.679 0.444 0.906 -0.094 RESID 35 (D): -0.462 -0.147 0.192 0.866 -0.958 1.037 RESID 36 (L): 2.318 0.096 -0.792 -0.046 -0.178 0.231 RESID 37 (L): 0.992 -0.225 0.016 0.742 0.590 0.307 RESID 38 (K): -1.240 -0.024 0.973 0.350 0.050 0.353 RESID 39 (E): 0.480 0.181 0.468 -0.108 0.319 -0.340 RESID 40 (L): -2.651 -0.143 0.916 0.002 -0.202 1.027 RESID 41 (K): 1.327 -0.075 1.317 1.119 -0.071 0.259 RESID 42 (T): 7.470 -0.268 0.102 1.950 -0.528 0.222 RESID 43 (M): 0.858 -0.085 -0.722 -0.336 1.196 0.987 RESID 44 (N): 0.394 0.075 -1.089 0.352 0.498 0.537 RESID 45 (A): -2.082 -0.133 1.308 0.865 -0.657 0.180 RESID 46 (A): -1.476 0.039 -0.021 -0.077 -0.244 0.063 RESID 47 (L): 3.730 0.026 2.420 -0.079 0.244 0.364 RESID 48 (I): 3.223 -0.095 0.207 1.977 1.235 1.221 RESID 49 (K): -0.534 -0.056 0.918 0.024 -0.429 0.007 RESID 50 (I): 5.881 -0.081 1.110 1.429 0.340 -0.044 RESID 51 (G): 0.670 ----- -0.444 0.596 ----- 0.288 RESID 52 (E): -1.105 0.099 -0.549 -0.944 0.170 -0.123 RESID 53 (V): 4.748 0.023 ----- 1.345 2.064 0.132 RESID 54 (P): ----- -0.147 ----- 0.046 0.532 ----- RESID 55 (P): ----- -0.137 0.387 0.548 0.161 ----- RESID 56 (D): -5.194 -0.024 -0.281 -0.798 -1.071 -0.277 RESID 57 (Q): 0.549 -0.071 0.507 0.213 0.091 0.526 RESID 58 (L): 1.695 0.002 0.909 1.073 -0.522 -0.026 RESID 59 (D): 5.869 -0.091 0.146 0.262 -1.466 1.090 RESID 60 (S): 0.567 -0.082 0.835 0.731 -0.647 0.055 RESID 61 (Q): 2.064 -0.076 1.014 -0.149 -0.395 0.585 RESID 62 (D): 3.592 0.215 -0.224 0.073 0.566 -0.355 RESID 63 (K): 1.184 -0.196 -0.752 0.965 0.272 0.366 RESID 64 (L): -1.220 0.112 0.917 0.425 0.928 0.418 RESID 65 (W): -0.179 -0.137 -0.167 1.084 -0.639 -0.149 RESID 66 (A): 1.000 0.017 1.340 0.865 -0.463 0.668 RESID 67 (D): 0.341 0.076 0.647 0.933 -0.654 0.096 RESID 68 (E): 3.570 -0.242 1.149 0.722 0.422 0.535 RESID 69 (V): 4.161 -0.335 -0.059 0.099 -0.315 1.385 RESID 70 (R): 1.107 -0.283 0.623 0.583 -0.599 0.551 RESID 71 (E): 0.363 0.202 -0.099 0.917 0.386 -0.116 RESID 72 (L): 0.703 -0.126 -0.049 0.781 -0.706 0.687 RESID 73 (S): 0.165 -0.339 -0.946 0.965 -0.437 0.378 RESID 74 (Y): -0.104 0.253 0.929 -0.447 -0.428 -0.337 RESID 75 (V): 1.920 0.080 1.571 1.041 1.227 -0.162 RESID 76 (I): 1.010 0.014 -0.768 1.480 -0.051 1.055 RESID 77 (E): -0.391 -0.205 -0.931 0.831 0.190 0.152 RESID 78 (D): -2.514 0.009 -0.747 0.224 1.748 0.187 RESID 79 (A): -1.145 0.056 2.313 -0.147 -0.260 -0.241 RESID 80 (V): 7.232 -0.275 -0.649 3.918 -0.405 1.249 RESID 81 (D): -0.677 0.115 1.170 0.588 -0.667 0.249 RESID 82 (K): -0.362 -0.039 -0.013 0.513 0.708 0.112 RESID 83 (F): 0.459 -0.116 0.755 0.409 0.164 0.210 RESID 84 (L): -0.559 -0.293 0.710 0.876 0.970 0.315 RESID 85 (V): -4.127 0.351 0.197 -1.510 0.078 0.165 RESID 86 (R): 3.369 0.150 -1.524 -1.125 0.410 0.208 RESID 87 (V): 1.514 -0.012 -0.977 -1.951 1.100 0.060 RESID 88 (H): 1.895 0.123 -0.461 0.267 -0.790 -0.359 RESID 89 (G): 0.743 ----- -0.281 -0.531 ----- 0.025 RESID 90 (V): -1.798 -0.116 1.024 1.663 -0.638 0.595 RESID 91 (E): -1.985 0.221 ----- -0.045 1.165 0.080 RESID 92 (P): ----- -0.099 0.794 0.360 -0.011 ----- RESID 93 (D): -0.441 -0.143 ----- -0.036 -1.334 0.104 RESID 94 (D): -2.604 -0.104 -1.144 -0.370 -1.129 -0.304 RESID 95 (N): -0.781 0.163 -1.292 -2.003 0.386 0.062 RESID 96 (T): -1.419 0.125 -0.564 -2.029 1.010 0.200 RESID 97 (N): 0.488 -0.021 -0.223 -1.019 -0.038 0.408 RESID 98 (G): 1.525 ----- 0.268 0.236 ----- 0.597 RESID 99 (F): -1.569 0.122 ----- 1.568 -0.991 -0.242 RESID 100 (K): 0.594 ----- ----- ----- ----- -0.142 RESID 101 (G): 1.798 ----- 0.956 0.788 ----- 0.672 RESID 102 (L): -2.523 0.105 1.754 -0.302 0.157 -0.128 RESID 103 (M): 5.299 0.486 -0.044 0.716 0.188 0.291 RESID 104 (K): 2.811 0.004 0.491 0.980 0.237 0.536 RESID 105 (R): -1.385 -0.093 0.607 0.175 1.154 0.308 RESID 106 (T): 4.266 0.147 0.055 1.972 -0.356 0.309 RESID 107 (T): 1.967 0.062 0.618 1.128 0.068 1.096 RESID 108 (K): -0.347 -0.010 0.370 0.957 0.464 0.008 RESID 109 (L): 0.871 -0.020 0.454 0.062 -0.389 0.069 RESID 110 (L): 2.380 0.216 -0.660 0.034 0.887 0.705 RESID 111 (K): 0.762 -0.166 -0.209 -0.125 -0.076 0.020 RESID 112 (K): -1.983 -0.129 -0.056 1.415 0.104 -0.548 RESID 113 (V): -1.224 0.070 -0.468 -1.108 0.405 -0.133 RESID 114 (V): 1.852 -0.012 0.518 -0.075 0.557 0.254 RESID 115 (D): 0.368 0.049 0.204 -0.873 -0.320 -0.034 RESID 116 (K): 2.333 -0.162 -1.901 0.062 0.538 -0.134 RESID 117 (H): -1.015 0.200 -1.211 0.188 0.722 0.655 RESID 118 (G): 1.901 ----- -0.495 0.357 ----- 0.187 RESID 119 (I): -3.756 0.169 -0.862 0.475 2.535 0.418 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 111 Average Difference: -0.493 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 124 Average Difference: 0.003 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 109 Average Difference: -0.120 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 115 Average Difference: -0.338 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.752 ppm Count: 106 Average Difference: -0.112 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 111 Average Difference: -0.217 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.562 0.187 RESID 4 (N): C 175.260 175.260 176.327 -1.067 RESID 4 (N): CA 53.831 53.831 54.422 -0.591 RESID 4 (N): CB 38.681 38.681 38.676 0.005 RESID 5 (A): N 123.648 123.648 120.901 2.747 RESID 5 (A): HA 4.290 4.290 4.642 -0.352 RESID 5 (A): C 178.256 178.256 178.545 -0.289 RESID 5 (A): CA 53.081 53.081 51.892 1.189 RESID 5 (A): CB 19.025 19.025 18.433 0.591 RESID 5 (A): H 8.520 8.520 8.286 0.234 RESID 6 (G): N 107.044 107.044 107.490 -0.446 RESID 6 (G): C 174.961 174.961 175.370 -0.409 RESID 6 (G): CA 45.830 45.830 46.598 -0.768 RESID 6 (G): H 8.350 8.350 7.596 0.754 RESID 7 (A): N 123.366 123.366 124.127 -0.761 RESID 7 (A): HA 4.216 4.216 4.147 0.069 RESID 7 (A): C 179.006 179.006 178.767 0.239 RESID 7 (A): CA 53.703 53.703 54.593 -0.890 RESID 7 (A): CB 18.844 18.844 18.415 0.429 RESID 7 (A): H 8.078 8.078 7.997 0.081 RESID 8 (I): N 117.376 117.376 118.375 -0.999 RESID 8 (I): HA 3.780 3.780 3.761 0.019 RESID 8 (I): C 177.032 177.032 178.294 -1.262 RESID 8 (I): CA 63.158 63.158 63.918 -0.760 RESID 8 (I): CB 36.289 36.289 37.984 -1.695 RESID 8 (I): H 7.943 7.943 7.389 0.554 RESID 9 (A): N 121.414 121.414 122.415 -1.001 RESID 9 (A): HA 3.933 3.933 4.222 -0.289 RESID 9 (A): C 180.515 180.515 179.155 1.360 RESID 9 (A): CA 55.098 55.098 54.684 0.414 RESID 9 (A): CB 18.161 18.161 18.137 0.023 RESID 9 (A): H 8.062 8.062 7.871 0.191 RESID 10 (K): N 114.594 114.594 118.832 -4.238 RESID 10 (K): HA 4.164 4.164 4.109 0.055 RESID 10 (K): C 178.099 178.099 177.808 0.291 RESID 10 (K): CA 57.840 57.840 58.343 -0.503 RESID 10 (K): CB 32.469 32.469 32.313 0.156 RESID 10 (K): H 7.554 7.554 7.708 -0.154 RESID 11 (L): N 119.662 119.662 117.978 1.684 RESID 11 (L): HA 4.078 4.078 4.152 -0.074 RESID 11 (L): C 177.930 177.930 178.088 -0.158 RESID 11 (L): CA 56.556 56.556 56.009 0.547 RESID 11 (L): CB 43.088 43.088 41.874 1.214 RESID 11 (L): H 7.814 7.814 7.340 0.474 RESID 12 (I): N 117.945 117.945 120.564 -2.619 RESID 12 (I): HA 3.692 3.692 3.934 -0.242 RESID 12 (I): CA 67.629 67.629 65.999 1.630 RESID 12 (I): CB 36.410 36.410 34.736 1.674 RESID 12 (I): H 7.426 7.426 7.517 -0.091 RESID 13 (P): HA 4.403 4.403 4.300 0.103 RESID 13 (P): C 179.030 179.030 178.802 0.228 RESID 13 (P): CA 65.244 65.244 65.134 0.110 RESID 13 (P): CB 30.809 30.809 31.024 -0.215 RESID 14 (K): N 117.855 117.855 118.603 -0.748 RESID 14 (K): HA 4.145 4.145 4.099 0.046 RESID 14 (K): C 178.565 178.565 178.280 0.285 RESID 14 (K): CA 59.433 59.433 59.307 0.126 RESID 14 (K): CB 32.925 32.925 32.135 0.790 RESID 14 (K): H 6.685 6.685 7.476 -0.791 RESID 15 (L): N 118.008 118.008 118.337 -0.329 RESID 15 (L): HA 4.003 4.003 4.280 -0.277 RESID 15 (L): C 178.662 178.662 178.936 -0.274 RESID 15 (L): CA 57.712 57.712 56.967 0.745 RESID 15 (L): CB 41.999 41.999 42.359 -0.360 RESID 15 (L): H 8.148 8.148 7.529 0.619 RESID 16 (G): N 103.895 103.895 107.204 -3.309 RESID 16 (G): C 176.838 176.838 176.634 0.204 RESID 16 (G): CA 47.365 47.365 47.189 0.176 RESID 16 (G): H 8.104 8.104 8.012 0.092 RESID 17 (E): N 121.655 121.655 122.434 -0.779 RESID 17 (E): HA 4.133 4.133 4.167 -0.034 RESID 17 (E): C 179.007 179.007 178.196 0.811 RESID 17 (E): CA 58.811 58.811 58.600 0.211 RESID 17 (E): CB 29.133 29.133 29.451 -0.318 RESID 17 (E): H 7.817 7.817 7.659 0.158 RESID 18 (L): N 117.834 117.834 116.838 0.996 RESID 18 (L): HA 4.118 4.118 4.338 -0.220 RESID 18 (L): C 177.658 177.658 177.368 0.290 RESID 18 (L): CA 57.029 57.029 55.067 1.962 RESID 18 (L): CB 41.670 41.670 41.304 0.366 RESID 18 (L): H 7.389 7.389 7.988 -0.599 RESID 19 (L): N 113.694 113.694 116.914 -3.220 RESID 19 (L): HA 4.162 4.162 4.432 -0.270 RESID 19 (L): C 178.123 178.123 177.814 0.309 RESID 19 (L): CA 55.852 55.852 54.709 1.143 RESID 19 (L): CB 42.220 42.220 42.279 -0.059 RESID 19 (L): H 7.269 7.269 7.670 -0.401 RESID 20 (V): N 112.778 112.778 115.128 -2.350 RESID 20 (V): HA 4.443 4.443 4.149 0.294 RESID 20 (V): C 177.021 177.021 177.032 -0.011 RESID 20 (V): CA 61.855 61.855 63.669 -1.814 RESID 20 (V): CB 32.778 32.778 32.372 0.406 RESID 20 (V): H 7.356 7.356 7.358 -0.002 RESID 21 (G): N 108.962 108.962 107.795 1.167 RESID 21 (G): C 173.813 173.813 174.351 -0.538 RESID 21 (G): CA 45.046 45.046 44.691 0.355 RESID 21 (G): H 7.925 7.925 8.408 -0.483 RESID 22 (E): N 120.607 120.607 122.875 -2.268 RESID 22 (E): HA 4.278 4.278 4.620 -0.342 RESID 22 (E): C 175.869 175.869 175.430 0.439 RESID 22 (E): CA 56.030 56.030 55.532 0.498 RESID 22 (E): CB 28.681 28.681 29.379 -0.698 RESID 22 (E): H 8.300 8.300 8.681 -0.381 RESID 23 (Y): N 120.738 120.738 119.121 1.617 RESID 23 (Y): HA 4.557 4.557 4.979 -0.422 RESID 23 (Y): C 175.264 175.264 174.291 0.973 RESID 23 (Y): CA 57.561 57.561 57.150 0.411 RESID 23 (Y): CB 39.246 39.246 39.240 0.006 RESID 23 (Y): H 7.756 7.756 7.448 0.308 RESID 24 (K): N 122.095 122.095 121.797 0.298 RESID 24 (K): HA 4.183 4.183 4.492 -0.309 RESID 24 (K): C 175.742 175.742 174.865 0.877 RESID 24 (K): CA 56.118 56.118 55.598 0.520 RESID 24 (K): CB 30.719 30.719 30.901 -0.182 RESID 24 (K): H 8.692 8.692 8.483 0.209 RESID 25 (L): N 121.123 121.123 120.170 0.953 RESID 25 (L): HA 4.492 4.492 4.512 -0.020 RESID 25 (L): C 177.487 177.487 176.130 1.357 RESID 25 (L): CA 54.334 54.334 53.578 0.756 RESID 25 (L): CB 43.758 43.758 45.103 -1.345 RESID 25 (L): H 8.088 8.088 7.794 0.294 RESID 26 (H): N 122.993 122.993 119.148 3.845 RESID 26 (H): HA 4.501 4.501 4.791 -0.290 RESID 26 (H): C 176.716 176.716 176.475 0.241 RESID 26 (H): CA 57.197 57.197 54.483 2.714 RESID 26 (H): CB 31.357 31.357 30.806 0.551 RESID 26 (H): H 8.882 8.882 8.336 0.546 RESID 27 (K): N 124.894 124.894 120.663 4.231 RESID 27 (K): HA 3.948 3.948 4.269 -0.321 RESID 27 (K): C 178.873 178.873 178.418 0.455 RESID 27 (K): CA 60.011 60.011 58.677 1.334 RESID 27 (K): CB 32.442 32.442 32.411 0.031 RESID 27 (K): H 8.699 8.699 8.558 0.141 RESID 28 (G): N 111.258 111.258 104.732 6.526 RESID 28 (G): C 176.131 176.131 175.098 1.033 RESID 28 (G): CA 46.490 46.490 45.716 0.774 RESID 28 (G): H 9.814 9.814 8.338 1.476 RESID 29 (V): N 122.719 122.719 121.223 1.496 RESID 29 (V): HA 3.892 3.892 3.848 0.044 RESID 29 (V): C 177.628 177.628 177.747 -0.119 RESID 29 (V): CA 65.520 65.520 65.431 0.089 RESID 29 (V): CB 31.742 31.742 31.880 -0.138 RESID 29 (V): H 7.431 7.431 7.590 -0.159 RESID 30 (K): N 119.791 119.791 119.652 0.139 RESID 30 (K): HA 3.635 3.635 3.785 -0.150 RESID 30 (K): C 177.666 177.666 177.638 0.028 RESID 30 (K): CA 61.024 61.024 59.509 1.515 RESID 30 (K): CB 32.405 32.405 31.617 0.788 RESID 30 (K): H 8.255 8.255 7.782 0.473 RESID 31 (K): N 117.918 117.918 118.658 -0.740 RESID 31 (K): HA 4.116 4.116 4.122 -0.006 RESID 31 (K): C 177.784 177.784 178.160 -0.376 RESID 31 (K): CA 58.703 58.703 58.904 -0.201 RESID 31 (K): CB 31.845 31.845 31.573 0.272 RESID 31 (K): H 7.689 7.689 8.036 -0.347 RESID 32 (N): N 116.347 116.347 118.055 -1.708 RESID 32 (N): HA 4.520 4.520 4.456 0.064 RESID 32 (N): C 177.764 177.764 177.445 0.319 RESID 32 (N): CA 56.315 56.315 56.055 0.260 RESID 32 (N): CB 38.632 38.632 38.876 -0.244 RESID 32 (N): H 7.556 7.556 7.978 -0.422 RESID 33 (I): N 120.592 120.592 120.682 -0.090 RESID 33 (I): HA 3.282 3.282 3.696 -0.414 RESID 33 (I): C 177.074 177.074 177.409 -0.335 RESID 33 (I): CA 65.888 65.888 64.570 1.318 RESID 33 (I): CB 37.178 37.178 37.900 -0.722 RESID 33 (I): H 8.236 8.236 7.700 0.536 RESID 34 (E): N 120.595 120.595 119.302 1.293 RESID 34 (E): HA 3.788 3.788 3.861 -0.073 RESID 34 (E): C 179.739 179.739 178.964 0.775 RESID 34 (E): CA 60.239 60.239 59.622 0.617 RESID 34 (E): CB 29.845 29.845 29.006 0.839 RESID 34 (E): H 8.551 8.551 8.284 0.267 RESID 35 (D): N 120.600 120.600 120.830 -0.230 RESID 35 (D): HA 4.412 4.412 4.484 -0.072 RESID 35 (D): C 178.681 178.681 178.286 0.395 RESID 35 (D): CA 57.462 57.462 56.796 0.666 RESID 35 (D): CB 39.750 39.750 41.125 -1.375 RESID 35 (D): H 8.670 8.670 7.696 0.974 RESID 36 (L): N 123.004 123.004 121.021 1.983 RESID 36 (L): HA 4.095 4.095 4.221 -0.126 RESID 36 (L): C 178.035 178.035 178.982 -0.947 RESID 36 (L): CA 58.028 58.028 58.144 -0.116 RESID 36 (L): CB 41.876 41.876 42.061 -0.185 RESID 36 (L): H 8.166 8.166 7.989 0.177 RESID 37 (L): N 120.178 120.178 119.260 0.918 RESID 37 (L): HA 3.856 3.856 4.029 -0.173 RESID 37 (L): C 178.128 178.128 178.124 0.004 RESID 37 (L): CA 58.675 58.675 58.232 0.443 RESID 37 (L): CB 42.155 42.155 41.481 0.674 RESID 37 (L): H 8.736 8.736 8.364 0.372 RESID 38 (K): N 118.110 118.110 119.291 -1.181 RESID 38 (K): HA 3.933 3.933 3.960 -0.027 RESID 38 (K): C 179.533 179.533 178.636 0.897 RESID 38 (K): CA 60.273 60.273 59.664 0.609 RESID 38 (K): CB 32.277 32.277 32.231 0.046 RESID 38 (K): H 7.770 7.770 7.443 0.327 RESID 39 (E): N 119.265 119.265 118.694 0.571 RESID 39 (E): HA 4.302 4.302 4.140 0.162 RESID 39 (E): C 179.720 179.720 179.315 0.405 RESID 39 (E): CA 58.758 58.758 58.870 -0.112 RESID 39 (E): CB 29.590 29.590 29.114 0.476 RESID 39 (E): H 7.709 7.709 8.025 -0.316 RESID 40 (L): N 119.007 119.007 120.701 -1.694 RESID 40 (L): HA 4.050 4.050 4.158 -0.108 RESID 40 (L): C 179.690 179.690 178.766 0.924 RESID 40 (L): CA 57.651 57.651 56.726 0.925 RESID 40 (L): CB 41.685 41.685 41.242 0.443 RESID 40 (L): H 8.851 8.851 7.980 0.871 RESID 41 (K): N 120.500 120.500 119.278 1.222 RESID 41 (K): HA 3.952 3.952 4.019 -0.067 RESID 41 (K): C 180.223 180.223 179.206 1.017 RESID 41 (K): CA 60.891 60.891 59.607 1.284 RESID 41 (K): CB 32.067 32.067 32.129 -0.062 RESID 41 (K): H 8.482 8.482 8.303 0.179 RESID 42 (T): N 119.555 119.555 112.267 7.288 RESID 42 (T): HA 4.000 4.000 4.180 -0.180 RESID 42 (T): C 176.633 176.633 176.625 0.008 RESID 42 (T): CA 66.574 66.574 65.452 1.122 RESID 42 (T): CB 67.924 67.924 68.834 -0.909 RESID 42 (T): H 7.863 7.863 7.562 0.301 RESID 43 (M): N 122.839 122.839 121.508 1.331 RESID 43 (M): HA 4.022 4.022 4.148 -0.126 RESID 43 (M): C 177.290 177.290 178.495 -1.205 RESID 43 (M): CA 59.731 59.731 58.562 1.169 RESID 43 (M): CB 33.610 33.610 31.437 2.173 RESID 43 (M): H 8.714 8.714 7.562 1.152 RESID 44 (N): N 118.049 118.049 118.037 0.012 RESID 44 (N): HA 4.374 4.374 4.320 0.054 RESID 44 (N): C 176.297 176.297 177.452 -1.155 RESID 44 (N): CA 56.894 56.894 56.564 0.330 RESID 44 (N): CB 39.406 39.406 38.468 0.938 RESID 44 (N): H 8.988 8.988 8.546 0.442 RESID 45 (A): N 119.260 119.260 121.089 -1.829 RESID 45 (A): HA 4.066 4.066 4.210 -0.144 RESID 45 (A): C 180.476 180.476 179.225 1.251 RESID 45 (A): CA 55.268 55.268 54.385 0.883 RESID 45 (A): CB 17.688 17.688 18.228 -0.540 RESID 45 (A): H 7.675 7.675 7.448 0.227 RESID 46 (A): N 121.126 121.126 123.241 -2.115 RESID 46 (A): HA 4.116 4.116 4.033 0.083 RESID 46 (A): C 179.314 179.314 179.230 0.084 RESID 46 (A): CA 54.986 54.986 55.371 -0.385 RESID 46 (A): CB 18.222 18.222 18.603 -0.381 RESID 46 (A): H 7.872 7.872 7.825 0.047 RESID 47 (L): N 119.328 119.328 116.388 2.940 RESID 47 (L): HA 4.191 4.191 4.098 0.093 RESID 47 (L): C 180.403 180.403 178.535 1.868 RESID 47 (L): CA 58.046 58.046 58.069 -0.023 RESID 47 (L): CB 41.950 41.950 41.386 0.563 RESID 47 (L): H 8.529 8.529 7.785 0.744 RESID 48 (I): N 121.653 121.653 118.895 2.758 RESID 48 (I): HA 3.702 3.702 3.660 0.042 RESID 48 (I): C 178.730 178.730 178.205 0.525 RESID 48 (I): CA 64.910 64.910 64.621 0.289 RESID 48 (I): CB 37.912 37.912 37.641 0.271 RESID 48 (I): H 8.386 8.386 7.205 1.181 RESID 49 (K): N 119.896 119.896 119.007 0.889 RESID 49 (K): HA 4.043 4.043 4.022 0.021 RESID 49 (K): C 179.999 179.999 179.631 0.368 RESID 49 (K): CA 59.057 59.057 59.243 -0.186 RESID 49 (K): CB 31.961 31.961 32.208 -0.247 RESID 49 (K): H 7.456 7.456 7.558 -0.102 RESID 50 (I): N 119.964 119.964 116.001 3.963 RESID 50 (I): HA 3.736 3.736 4.261 -0.525 RESID 50 (I): C 177.960 177.960 177.979 -0.019 RESID 50 (I): CA 64.349 64.349 64.237 0.112 RESID 50 (I): CB 38.132 38.132 37.655 0.477 RESID 50 (I): H 8.154 8.154 8.777 -0.623 RESID 51 (G): N 106.709 106.709 107.742 -1.033 RESID 51 (G): C 174.461 174.461 175.000 -0.539 RESID 51 (G): CA 45.909 45.909 46.275 -0.366 RESID 51 (G): H 7.932 7.932 7.819 0.113 RESID 52 (E): N 118.736 118.736 119.301 -0.565 RESID 52 (E): HA 4.320 4.320 4.200 0.120 RESID 52 (E): C 176.789 176.789 177.032 -0.243 RESID 52 (E): CA 56.274 56.274 57.347 -1.073 RESID 52 (E): CB 30.112 30.112 30.165 -0.053 RESID 52 (E): H 7.597 7.597 7.559 0.038 RESID 53 (V): N 122.982 122.982 118.481 4.501 RESID 53 (V): HA 4.261 4.261 4.435 -0.174 RESID 53 (V): CA 60.385 60.385 59.100 1.285 RESID 53 (V): CB 32.822 32.822 31.017 1.805 RESID 53 (V): H 7.511 7.511 7.569 -0.058 RESID 54 (P): HA 4.645 4.645 4.810 -0.165 RESID 54 (P): CA 61.578 61.578 61.604 -0.026 RESID 54 (P): CB 31.535 31.535 31.052 0.482 RESID 55 (P): HA 4.191 4.191 4.326 -0.135 RESID 55 (P): C 178.258 178.258 177.641 0.617 RESID 55 (P): CA 65.428 65.428 64.861 0.567 RESID 55 (P): CB 31.846 31.846 31.807 0.039 RESID 56 (D): N 114.117 114.117 118.305 -4.188 RESID 56 (D): HA 4.491 4.491 4.450 0.041 RESID 56 (D): C 176.696 176.696 176.777 -0.081 RESID 56 (D): CA 55.138 55.138 55.685 -0.547 RESID 56 (D): CB 39.726 39.726 40.571 -0.845 RESID 56 (D): H 8.489 8.489 8.374 0.115 RESID 57 (Q): N 117.641 117.641 117.041 0.600 RESID 57 (Q): HA 4.374 4.374 4.381 -0.007 RESID 57 (Q): C 175.765 175.765 175.809 -0.044 RESID 57 (Q): CA 55.290 55.290 54.834 0.456 RESID 57 (Q): CB 29.646 29.646 28.481 1.165 RESID 57 (Q): H 8.206 8.206 7.750 0.456 RESID 58 (L): N 122.141 122.141 117.774 4.367 RESID 58 (L): HA 4.450 4.450 4.566 -0.116 RESID 58 (L): C 176.849 176.849 175.631 1.218 RESID 58 (L): CA 54.995 54.995 54.471 0.523 RESID 58 (L): CB 43.231 43.231 43.843 -0.612 RESID 58 (L): H 7.152 7.152 7.177 -0.025 RESID 59 (D): N 125.643 125.643 121.432 4.211 RESID 59 (D): HA 4.719 4.719 4.949 -0.230 RESID 59 (D): C 177.249 177.249 177.022 0.227 RESID 59 (D): CA 53.403 53.403 52.804 0.599 RESID 59 (D): CB 42.232 42.232 43.427 -1.195 RESID 59 (D): H 9.312 9.312 8.186 1.126 RESID 60 (S): N 116.550 116.550 114.775 1.775 RESID 60 (S): HA 4.124 4.124 4.140 -0.016 RESID 60 (S): C 176.840 176.840 176.643 0.197 RESID 60 (S): CA 61.722 61.722 61.526 0.196 RESID 60 (S): CB 62.815 62.815 63.297 -0.482 RESID 60 (S): H 8.647 8.647 8.462 0.185 RESID 61 (Q): N 121.394 121.394 119.031 2.363 RESID 61 (Q): HA 4.131 4.131 4.159 -0.028 RESID 61 (Q): C 178.629 178.629 177.965 0.664 RESID 61 (Q): CA 58.753 58.753 58.823 -0.070 RESID 61 (Q): CB 28.253 28.253 28.551 -0.298 RESID 61 (Q): H 8.453 8.453 8.369 0.084 RESID 62 (D): N 122.187 122.187 120.146 2.041 RESID 62 (D): HA 4.619 4.619 4.439 0.180 RESID 62 (D): C 178.318 178.318 178.399 -0.081 RESID 62 (D): CA 57.462 57.462 57.316 0.146 RESID 62 (D): CB 41.036 41.036 40.623 0.413 RESID 62 (D): H 8.311 8.311 7.640 0.671 RESID 63 (K): N 120.325 120.325 118.213 2.112 RESID 63 (K): HA 4.009 4.009 4.109 -0.100 RESID 63 (K): C 178.765 178.765 179.354 -0.589 RESID 63 (K): CA 59.753 59.753 58.738 1.015 RESID 63 (K): CB 32.453 32.453 32.104 0.349 RESID 63 (K): H 7.923 7.923 7.742 0.181 RESID 64 (L): N 119.491 119.491 118.592 0.899 RESID 64 (L): HA 4.226 4.226 4.255 -0.029 RESID 64 (L): C 179.526 179.526 178.760 0.766 RESID 64 (L): CA 57.798 57.798 56.959 0.839 RESID 64 (L): CB 41.775 41.775 41.091 0.684 RESID 64 (L): H 7.820 7.820 7.792 0.028 RESID 65 (W): N 120.674 120.674 122.582 -1.908 RESID 65 (W): HA 4.308 4.308 4.253 0.055 RESID 65 (W): C 177.379 177.379 177.722 -0.343 RESID 65 (W): CA 61.802 61.802 61.566 0.236 RESID 65 (W): CB 28.411 28.411 29.100 -0.689 RESID 65 (W): H 8.196 8.196 7.891 0.305 RESID 66 (A): N 120.606 120.606 119.819 0.787 RESID 66 (A): HA 3.709 3.709 3.476 0.233 RESID 66 (A): C 180.376 180.376 179.405 0.971 RESID 66 (A): CA 55.564 55.564 55.012 0.552 RESID 66 (A): CB 17.654 17.654 17.912 -0.258 RESID 66 (A): H 8.305 8.305 7.980 0.325 RESID 67 (D): N 119.175 119.175 118.060 1.115 RESID 67 (D): HA 4.450 4.450 4.368 0.082 RESID 67 (D): C 178.757 178.757 178.124 0.633 RESID 67 (D): CA 57.492 57.492 56.656 0.836 RESID 67 (D): CB 40.154 40.154 40.806 -0.652 RESID 67 (D): H 7.945 7.945 7.639 0.306 RESID 68 (E): N 122.322 122.322 119.397 2.925 RESID 68 (E): HA 4.015 4.015 4.286 -0.271 RESID 68 (E): C 180.055 180.055 179.236 0.819 RESID 68 (E): CA 60.110 60.110 59.257 0.854 RESID 68 (E): CB 29.647 29.647 29.407 0.240 RESID 68 (E): H 8.168 8.168 7.750 0.418 RESID 69 (V): N 122.135 122.135 118.683 3.452 RESID 69 (V): HA 3.252 3.252 3.651 -0.399 RESID 69 (V): C 177.736 177.736 177.851 -0.115 RESID 69 (V): CA 66.539 66.539 65.847 0.693 RESID 69 (V): CB 31.242 31.242 31.219 0.023 RESID 69 (V): H 8.424 8.424 7.456 0.968 RESID 70 (R): N 121.373 121.373 119.186 2.187 RESID 70 (R): HA 3.692 3.692 4.052 -0.360 RESID 70 (R): C 179.117 179.117 178.827 0.290 RESID 70 (R): CA 60.165 60.165 58.700 1.465 RESID 70 (R): CB 29.654 29.654 29.971 -0.317 RESID 70 (R): H 7.916 7.916 7.297 0.619 RESID 71 (E): N 119.075 119.075 119.839 -0.764 RESID 71 (E): HA 4.063 4.063 4.091 -0.028 RESID 71 (E): C 179.119 179.119 179.077 0.042 RESID 71 (E): CA 59.687 59.687 59.113 0.574 RESID 71 (E): CB 29.270 29.270 28.711 0.559 RESID 71 (E): H 8.031 8.031 8.676 -0.645 RESID 72 (L): N 120.503 120.503 120.981 -0.478 RESID 72 (L): HA 4.057 4.057 4.074 -0.017 RESID 72 (L): C 178.734 178.734 178.597 0.137 RESID 72 (L): CA 57.422 57.422 56.913 0.509 RESID 72 (L): CB 41.408 41.408 41.823 -0.415 RESID 72 (L): H 8.175 8.175 7.663 0.512 RESID 73 (S): N 115.243 115.243 115.844 -0.601 RESID 73 (S): HA 3.824 3.824 4.014 -0.190 RESID 73 (S): C 175.697 175.697 176.370 -0.673 RESID 73 (S): CA 62.384 62.384 61.363 1.021 RESID 73 (S): CB 62.093 62.093 62.864 -0.771 RESID 73 (S): H 8.411 8.411 8.298 0.113 RESID 74 (Y): N 121.342 121.342 122.201 -0.859 RESID 74 (Y): HA 4.491 4.491 4.174 0.317 RESID 74 (Y): C 178.747 178.747 177.569 1.178 RESID 74 (Y): CA 60.435 60.435 60.928 -0.493 RESID 74 (Y): CB 37.507 37.507 38.439 -0.932 RESID 74 (Y): H 7.314 7.314 7.792 -0.478 RESID 75 (V): N 120.779 120.779 118.371 2.408 RESID 75 (V): HA 3.861 3.861 3.759 0.102 RESID 75 (V): C 179.788 179.788 178.194 1.594 RESID 75 (V): CA 66.048 66.048 66.326 -0.278 RESID 75 (V): CB 31.714 31.714 31.772 -0.058 RESID 75 (V): H 7.740 7.740 7.763 -0.023 RESID 76 (I): N 120.598 120.598 119.984 0.614 RESID 76 (I): HA 3.700 3.700 3.647 0.053 RESID 76 (I): C 177.066 177.066 177.980 -0.914 RESID 76 (I): CA 65.919 65.919 64.694 1.226 RESID 76 (I): CB 37.385 37.385 37.238 0.147 RESID 76 (I): H 8.584 8.584 7.258 1.326 RESID 77 (E): N 120.468 120.468 119.818 0.650 RESID 77 (E): HA 3.649 3.649 3.935 -0.286 RESID 77 (E): C 177.502 177.502 178.774 -1.272 RESID 77 (E): CA 60.862 60.862 59.823 1.039 RESID 77 (E): CB 29.352 29.352 28.687 0.665 RESID 77 (E): H 8.445 8.445 7.881 0.564 RESID 78 (D): N 117.382 117.382 119.953 -2.571 RESID 78 (D): HA 4.391 4.391 4.451 -0.060 RESID 78 (D): C 177.382 177.382 178.136 -0.754 RESID 78 (D): CA 57.495 57.495 56.911 0.584 RESID 78 (D): CB 41.935 41.935 40.077 1.858 RESID 78 (D): H 7.885 7.885 7.746 0.139 RESID 79 (A): N 120.171 120.171 121.935 -1.764 RESID 79 (A): HA 4.050 4.050 4.017 0.033 RESID 79 (A): C 181.193 181.193 179.428 1.765 RESID 79 (A): CA 55.055 55.055 55.304 -0.249 RESID 79 (A): CB 18.420 18.420 18.628 -0.208 RESID 79 (A): H 7.754 7.754 7.975 -0.221 RESID 80 (V): N 119.541 119.541 112.054 7.487 RESID 80 (V): HA 3.677 3.677 3.867 -0.190 RESID 80 (V): C 177.096 177.096 177.703 -0.607 RESID 80 (V): CA 67.084 67.084 64.698 2.386 RESID 80 (V): CB 31.443 31.443 31.977 -0.534 RESID 80 (V): H 8.635 8.635 7.332 1.303 RESID 81 (D): N 121.140 121.140 121.663 -0.523 RESID 81 (D): HA 4.469 4.469 4.467 0.002 RESID 81 (D): C 179.569 179.569 178.130 1.439 RESID 81 (D): CA 57.929 57.929 56.913 1.016 RESID 81 (D): CB 39.935 39.935 40.761 -0.826 RESID 81 (D): H 8.575 8.575 8.602 -0.027 RESID 82 (K): N 118.159 118.159 119.007 -0.848 RESID 82 (K): HA 4.021 4.021 4.045 -0.024 RESID 82 (K): C 178.890 178.890 178.301 0.589 RESID 82 (K): CA 59.067 59.067 58.787 0.280 RESID 82 (K): CB 32.587 32.587 32.343 0.245 RESID 82 (K): H 8.079 8.079 8.011 0.068 RESID 83 (F): N 120.900 120.900 120.496 0.404 RESID 83 (F): HA 4.276 4.276 4.146 0.130 RESID 83 (F): C 177.269 177.269 176.513 0.756 RESID 83 (F): CA 60.943 60.943 61.987 -1.044 RESID 83 (F): CB 39.747 39.747 39.168 0.579 RESID 83 (F): H 8.015 8.015 7.654 0.361 RESID 84 (L): N 118.209 118.209 115.201 3.008 RESID 84 (L): HA 3.942 3.942 4.151 -0.209 RESID 84 (L): C 178.774 178.774 177.876 0.898 RESID 84 (L): CA 57.170 57.170 57.149 0.021 RESID 84 (L): CB 42.193 42.193 40.773 1.420 RESID 84 (L): H 8.338 8.338 7.726 0.612 RESID 85 (V): N 116.078 116.078 119.251 -3.173 RESID 85 (V): HA 3.991 3.991 3.662 0.329 RESID 85 (V): C 177.252 177.252 177.014 0.238 RESID 85 (V): CA 64.180 64.180 65.591 -1.411 RESID 85 (V): CB 31.890 31.890 31.557 0.333 RESID 85 (V): H 7.447 7.447 7.140 0.307 RESID 86 (R): N 120.842 120.842 118.217 2.625 RESID 86 (R): HA 4.227 4.227 4.719 -0.492 RESID 86 (R): C 177.520 177.520 179.258 -1.738 RESID 86 (R): CA 57.059 57.059 56.622 0.437 RESID 86 (R): CB 30.263 30.263 30.348 -0.085 RESID 86 (R): H 7.598 7.598 7.491 0.107 RESID 87 (V): N 119.293 119.293 117.928 1.365 RESID 87 (V): HA 3.825 3.825 3.737 0.088 RESID 87 (V): C 176.121 176.121 177.034 -0.913 RESID 87 (V): CA 63.438 63.438 65.366 -1.928 RESID 87 (V): CB 31.772 31.772 30.534 1.238 RESID 87 (V): H 7.994 7.994 7.448 0.546 RESID 88 (H): N 120.016 120.016 117.909 2.107 RESID 88 (H): HA 4.637 4.637 4.337 0.300 RESID 88 (H): C 175.639 175.639 176.097 -0.458 RESID 88 (H): CA 56.351 56.351 56.298 0.053 RESID 88 (H): CB 29.681 29.681 30.400 -0.719 RESID 88 (H): H 7.969 7.969 7.760 0.209 RESID 89 (G): N 109.587 109.587 107.102 2.485 RESID 89 (G): C 173.730 173.730 174.171 -0.441 RESID 89 (G): CA 45.169 45.169 45.110 0.059 RESID 89 (G): H 8.083 8.083 8.350 -0.267 RESID 90 (V): N 118.224 118.224 119.161 -0.937 RESID 90 (V): HA 4.138 4.138 4.615 -0.477 RESID 90 (V): C 176.018 176.018 174.495 1.523 RESID 90 (V): CA 62.425 62.425 59.696 2.729 RESID 90 (V): CB 32.616 32.616 33.508 -0.892 RESID 90 (V): H 7.944 7.944 7.795 0.149 RESID 91 (E): N 124.313 124.313 119.085 5.228 RESID 91 (E): HA 4.606 4.606 4.655 -0.049 RESID 91 (E): CA 54.176 54.176 53.421 0.755 RESID 91 (E): CB 29.760 29.760 30.159 -0.399 RESID 91 (E): H 8.423 8.423 8.311 0.112 RESID 92 (P): HA 4.337 4.337 4.652 -0.315 RESID 92 (P): C 176.504 176.504 175.659 0.845 RESID 92 (P): CA 63.372 63.372 62.961 0.411 RESID 92 (P): CB 32.167 32.167 32.193 -0.026 RESID 93 (D): N 120.275 120.275 117.330 2.945 RESID 93 (D): HA 4.572 4.572 4.747 -0.175 RESID 93 (D): CA 53.970 53.970 53.427 0.543 RESID 93 (D): CB 41.515 41.515 43.294 -1.778 RESID 93 (D): H 8.286 8.286 8.197 0.089 RESID 94 (D): N 121.181 121.181 119.697 1.484 RESID 94 (D): HA 4.565 4.565 4.711 -0.146 RESID 94 (D): C 176.474 176.474 177.998 -1.524 RESID 94 (D): CA 54.373 54.373 55.241 -0.868 RESID 94 (D): CB 41.225 41.225 41.969 -0.745 RESID 94 (D): H 8.259 8.259 8.710 -0.451 RESID 95 (N): N 118.728 118.728 119.319 -0.591 RESID 95 (N): HA 4.694 4.694 4.607 0.087 RESID 95 (N): C 176.272 176.272 177.867 -1.595 RESID 95 (N): CA 53.986 53.986 56.100 -2.114 RESID 95 (N): CB 38.729 38.729 38.859 -0.131 RESID 95 (N): H 8.474 8.474 8.510 -0.036 RESID 96 (T): N 113.868 113.868 115.206 -1.338 RESID 96 (T): HA 4.220 4.220 3.935 0.285 RESID 96 (T): C 175.107 175.107 175.707 -0.600 RESID 96 (T): CA 63.200 63.200 65.300 -2.100 RESID 96 (T): CB 69.475 69.475 68.477 0.998 RESID 96 (T): H 8.263 8.263 8.096 0.167 RESID 97 (N): N 119.954 119.954 119.454 0.500 RESID 97 (N): HA 4.616 4.616 4.460 0.156 RESID 97 (N): C 176.275 176.275 176.308 -0.033 RESID 97 (N): CA 53.956 53.956 54.890 -0.934 RESID 97 (N): CB 38.692 38.692 38.601 0.091 RESID 97 (N): H 8.431 8.431 7.665 0.766 RESID 98 (G): N 108.847 108.847 107.610 1.237 RESID 98 (G): C 175.533 175.533 175.141 0.392 RESID 98 (G): CA 46.011 46.011 46.041 -0.030 RESID 98 (G): H 8.338 8.338 8.162 0.176 RESID 99 (F): N 118.492 118.492 119.609 -1.117 RESID 99 (F): HA 4.248 4.248 4.103 0.145 RESID 99 (F): CA 60.959 60.959 59.447 1.512 RESID 99 (F): CB 38.159 38.159 39.218 -1.059 RESID 99 (F): H 8.370 8.370 8.544 -0.174 RESID 100 (K): N 120.987 120.987 119.027 1.960 RESID 100 (K): H 8.256 8.256 8.286 -0.030 RESID 101 (G): N 108.186 108.186 107.597 0.589 RESID 101 (G): C 177.075 177.075 175.920 1.155 RESID 101 (G): CA 46.902 46.902 46.119 0.783 RESID 101 (G): H 8.300 8.300 7.601 0.699 RESID 102 (L): N 121.439 121.439 124.012 -2.573 RESID 102 (L): HA 4.097 4.097 4.092 0.005 RESID 102 (L): C 179.836 179.836 178.322 1.514 RESID 102 (L): CA 57.358 57.358 57.847 -0.489 RESID 102 (L): CB 41.770 41.770 41.700 0.070 RESID 102 (L): H 7.777 7.777 7.562 0.215 RESID 103 (M): N 122.290 122.290 117.359 4.931 RESID 103 (M): HA 4.220 4.220 4.130 0.090 RESID 103 (M): C 177.739 177.739 178.000 -0.261 RESID 103 (M): CA 58.739 58.739 57.541 1.198 RESID 103 (M): CB 31.895 31.895 31.795 0.100 RESID 103 (M): H 8.409 8.409 8.250 0.159 RESID 104 (K): N 119.750 119.750 119.039 0.711 RESID 104 (K): HA 4.067 4.067 4.052 0.015 RESID 104 (K): C 179.301 179.301 179.307 -0.006 RESID 104 (K): CA 59.764 59.764 58.988 0.776 RESID 104 (K): CB 32.047 32.047 31.958 0.089 RESID 104 (K): H 7.916 7.916 7.401 0.515 RESID 105 (R): N 117.967 117.967 119.450 -1.483 RESID 105 (R): HA 4.026 4.026 4.141 -0.115 RESID 105 (R): C 178.777 178.777 178.636 0.141 RESID 105 (R): CA 59.364 59.364 59.803 -0.439 RESID 105 (R): CB 30.997 30.997 30.364 0.633 RESID 105 (R): H 7.719 7.719 8.122 -0.403 RESID 106 (T): N 117.211 117.211 112.791 4.420 RESID 106 (T): HA 4.301 4.301 4.232 0.069 RESID 106 (T): C 176.254 176.254 176.346 -0.092 RESID 106 (T): CA 67.860 67.860 65.688 2.172 RESID 106 (T): CB 67.860 67.860 68.055 -0.195 RESID 106 (T): H 8.152 8.152 7.761 0.391 RESID 107 (T): N 117.939 117.939 118.177 -0.238 RESID 107 (T): HA 3.971 3.971 3.877 0.094 RESID 107 (T): C 176.780 176.780 176.239 0.541 RESID 107 (T): CA 66.822 66.822 67.280 -0.458 RESID 107 (T): CB 68.818 68.818 68.564 0.254 RESID 107 (T): H 8.651 8.651 7.927 0.724 RESID 108 (K): N 120.867 120.867 121.342 -0.475 RESID 108 (K): HA 4.022 4.022 4.041 -0.019 RESID 108 (K): C 179.045 179.045 179.064 -0.019 RESID 108 (K): CA 59.834 59.834 59.386 0.448 RESID 108 (K): CB 32.473 32.473 32.274 0.199 RESID 108 (K): H 7.694 7.694 7.631 0.063 RESID 109 (L): N 119.472 119.472 118.571 0.901 RESID 109 (L): HA 4.321 4.321 4.294 0.027 RESID 109 (L): C 179.974 179.974 178.982 0.992 RESID 109 (L): CA 57.593 57.593 57.361 0.232 RESID 109 (L): CB 41.860 41.860 42.330 -0.470 RESID 109 (L): H 7.559 7.559 7.535 0.024 RESID 110 (L): N 121.832 121.832 119.349 2.483 RESID 110 (L): HA 4.191 4.191 4.126 0.065 RESID 110 (L): C 178.101 178.101 179.137 -1.036 RESID 110 (L): CA 57.892 57.892 58.074 -0.182 RESID 110 (L): CB 41.884 41.884 41.537 0.347 RESID 110 (L): H 8.567 8.567 8.388 0.179 RESID 111 (K): N 117.972 117.972 117.315 0.657 RESID 111 (K): HA 3.979 3.979 4.085 -0.106 RESID 111 (K): C 177.677 177.677 178.333 -0.656 RESID 111 (K): CA 58.785 58.785 58.861 -0.076 RESID 111 (K): CB 32.209 32.209 32.245 -0.036 RESID 111 (K): H 7.965 7.965 7.978 -0.013 RESID 112 (K): N 115.433 115.433 119.605 -4.172 RESID 112 (K): HA 4.110 4.110 4.028 0.082 RESID 112 (K): C 178.270 178.270 179.072 -0.802 RESID 112 (K): CA 58.951 58.951 58.365 0.586 RESID 112 (K): CB 32.791 32.791 31.990 0.801 RESID 112 (K): H 7.334 7.334 7.680 -0.346 RESID 113 (V): N 114.861 114.861 116.300 -1.439 RESID 113 (V): HA 3.831 3.831 3.578 0.253 RESID 113 (V): C 176.999 176.999 177.332 -0.333 RESID 113 (V): CA 63.505 63.505 65.800 -2.295 RESID 113 (V): CB 32.287 32.287 31.141 1.146 RESID 113 (V): H 7.298 7.298 7.321 -0.023 RESID 114 (V): N 121.457 121.457 120.744 0.713 RESID 114 (V): HA 3.722 3.722 3.632 0.090 RESID 114 (V): C 177.737 177.737 178.283 -0.546 RESID 114 (V): CA 65.224 65.224 66.601 -1.377 RESID 114 (V): CB 31.753 31.753 31.203 0.550 RESID 114 (V): H 7.855 7.855 7.689 0.166 RESID 115 (D): N 120.804 120.804 118.083 2.721 RESID 115 (D): HA 4.455 4.455 4.448 0.007 RESID 115 (D): C 177.380 177.380 177.050 0.330 RESID 115 (D): CA 55.921 55.921 56.095 -0.174 RESID 115 (D): CB 40.372 40.372 40.826 -0.454 RESID 115 (D): H 8.311 8.311 7.777 0.534 RESID 116 (K): N 119.582 119.582 118.218 1.364 RESID 116 (K): HA 4.095 4.095 4.083 0.012 RESID 116 (K): C 177.077 177.077 177.736 -0.659 RESID 116 (K): CA 57.711 57.711 58.029 -0.318 RESID 116 (K): CB 33.488 33.488 33.656 -0.168 RESID 116 (K): H 7.639 7.639 7.533 0.106 RESID 117 (H): N 115.246 115.246 112.361 2.885 RESID 117 (H): HA 4.625 4.625 4.788 -0.163 RESID 117 (H): C 175.497 175.497 175.722 -0.225 RESID 117 (H): CA 56.175 56.175 56.589 -0.414 RESID 117 (H): CB 30.475 30.475 32.373 -1.898 RESID 117 (H): H 8.108 8.108 8.495 -0.387 RESID 118 (G): N 109.944 109.944 109.157 0.787 RESID 118 (G): C 174.093 174.093 174.087 0.006 RESID 118 (G): CA 46.064 46.064 45.017 1.047 RESID 118 (G): H 8.153 8.153 7.774 0.379 RESID 119 (I): N 118.468 118.468 121.816 -3.348 RESID 119 (I): HA 4.122 4.122 3.898 0.224 RESID 119 (I): C 174.777 174.777 175.968 -1.191 RESID 119 (I): CA 61.101 61.101 61.519 -0.418 RESID 119 (I): CB 38.631 38.631 36.666 1.965 RESID 119 (I): H 7.828 7.828 7.745 0.083 N HA C CA CB H RESID 5 (A): 2.747 -0.352 -0.289 1.189 0.591 0.234 RESID 6 (G): -0.446 ----- -0.409 -0.768 ----- 0.754 RESID 7 (A): -0.761 0.069 0.239 -0.890 0.429 0.081 RESID 8 (I): -0.999 0.019 -1.262 -0.760 -1.695 0.554 RESID 9 (A): -1.001 -0.289 1.360 0.414 0.023 0.191 RESID 10 (K): -4.238 0.055 0.291 -0.503 0.156 -0.154 RESID 11 (L): 1.684 -0.074 -0.158 0.547 1.214 0.474 RESID 12 (I): -2.619 -0.242 ----- 1.630 1.674 -0.091 RESID 13 (P): ----- 0.103 0.228 0.110 -0.215 ----- RESID 14 (K): -0.748 0.046 0.285 0.126 0.790 -0.791 RESID 15 (L): -0.329 -0.277 -0.274 0.745 -0.360 0.619 RESID 16 (G): -3.309 ----- 0.204 0.176 ----- 0.092 RESID 17 (E): -0.779 -0.034 0.811 0.211 -0.318 0.158 RESID 18 (L): 0.996 -0.220 0.290 1.962 0.366 -0.599 RESID 19 (L): -3.220 -0.270 0.309 1.143 -0.059 -0.401 RESID 20 (V): -2.350 0.294 -0.011 -1.814 0.406 -0.002 RESID 21 (G): 1.167 ----- -0.538 0.355 ----- -0.483 RESID 22 (E): -2.268 -0.342 0.439 0.498 -0.698 -0.381 RESID 23 (Y): 1.617 -0.422 0.973 0.411 0.006 0.308 RESID 24 (K): 0.298 -0.309 0.877 0.520 -0.182 0.209 RESID 25 (L): 0.953 -0.020 1.357 0.756 -1.345 0.294 RESID 26 (H): 3.845 -0.290 0.241 2.714 0.551 0.546 RESID 27 (K): 4.231 -0.321 0.455 1.334 0.031 0.141 RESID 28 (G): 6.526 ----- 1.033 0.774 ----- 1.476 RESID 29 (V): 1.496 0.044 -0.119 0.089 -0.138 -0.159 RESID 30 (K): 0.139 -0.150 0.028 1.515 0.788 0.473 RESID 31 (K): -0.740 -0.006 -0.376 -0.201 0.272 -0.347 RESID 32 (N): -1.708 0.064 0.319 0.260 -0.244 -0.422 RESID 33 (I): -0.090 -0.414 -0.335 1.318 -0.722 0.536 RESID 34 (E): 1.293 -0.073 0.775 0.617 0.839 0.267 RESID 35 (D): -0.230 -0.072 0.395 0.666 -1.375 0.974 RESID 36 (L): 1.983 -0.126 -0.947 -0.116 -0.185 0.177 RESID 37 (L): 0.918 -0.173 0.004 0.443 0.674 0.372 RESID 38 (K): -1.181 -0.027 0.897 0.609 0.046 0.327 RESID 39 (E): 0.571 0.162 0.405 -0.112 0.476 -0.316 RESID 40 (L): -1.694 -0.108 0.924 0.925 0.443 0.871 RESID 41 (K): 1.222 -0.067 1.017 1.284 -0.062 0.179 RESID 42 (T): 7.288 -0.180 0.008 1.122 -0.909 0.301 RESID 43 (M): 1.331 -0.126 -1.205 1.169 2.173 1.152 RESID 44 (N): 0.012 0.054 -1.155 0.330 0.938 0.442 RESID 45 (A): -1.829 -0.144 1.251 0.883 -0.540 0.227 RESID 46 (A): -2.115 0.083 0.084 -0.385 -0.381 0.047 RESID 47 (L): 2.940 0.093 1.868 -0.023 0.563 0.744 RESID 48 (I): 2.758 0.042 0.525 0.289 0.271 1.181 RESID 49 (K): 0.889 0.021 0.368 -0.186 -0.247 -0.102 RESID 50 (I): 3.963 -0.525 -0.019 0.112 0.477 -0.623 RESID 51 (G): -1.033 ----- -0.539 -0.366 ----- 0.113 RESID 52 (E): -0.565 0.120 -0.243 -1.073 -0.053 0.038 RESID 53 (V): 4.501 -0.174 ----- 1.285 1.805 -0.058 RESID 54 (P): ----- -0.165 ----- -0.026 0.482 ----- RESID 55 (P): ----- -0.135 0.617 0.567 0.039 ----- RESID 56 (D): -4.188 0.041 -0.081 -0.547 -0.845 0.115 RESID 57 (Q): 0.600 -0.007 -0.044 0.456 1.165 0.456 RESID 58 (L): 4.367 -0.116 1.218 0.523 -0.612 -0.025 RESID 59 (D): 4.211 -0.230 0.227 0.599 -1.195 1.126 RESID 60 (S): 1.775 -0.016 0.197 0.196 -0.482 0.185 RESID 61 (Q): 2.363 -0.028 0.664 -0.070 -0.298 0.084 RESID 62 (D): 2.041 0.180 -0.081 0.146 0.413 0.671 RESID 63 (K): 2.112 -0.100 -0.589 1.015 0.349 0.181 RESID 64 (L): 0.899 -0.029 0.766 0.839 0.684 0.028 RESID 65 (W): -1.908 0.055 -0.343 0.236 -0.689 0.305 RESID 66 (A): 0.787 0.233 0.971 0.552 -0.258 0.325 RESID 67 (D): 1.115 0.082 0.633 0.836 -0.652 0.306 RESID 68 (E): 2.925 -0.271 0.819 0.854 0.240 0.418 RESID 69 (V): 3.452 -0.399 -0.115 0.693 0.023 0.968 RESID 70 (R): 2.187 -0.360 0.290 1.465 -0.317 0.619 RESID 71 (E): -0.764 -0.028 0.042 0.574 0.559 -0.645 RESID 72 (L): -0.478 -0.017 0.137 0.509 -0.415 0.512 RESID 73 (S): -0.601 -0.190 -0.673 1.021 -0.771 0.113 RESID 74 (Y): -0.859 0.317 1.178 -0.493 -0.932 -0.478 RESID 75 (V): 2.408 0.102 1.594 -0.278 -0.058 -0.023 RESID 76 (I): 0.614 0.053 -0.914 1.226 0.147 1.326 RESID 77 (E): 0.650 -0.286 -1.272 1.039 0.665 0.564 RESID 78 (D): -2.571 -0.060 -0.754 0.584 1.858 0.139 RESID 79 (A): -1.764 0.033 1.765 -0.249 -0.208 -0.221 RESID 80 (V): 7.487 -0.190 -0.607 2.386 -0.534 1.303 RESID 81 (D): -0.523 0.002 1.439 1.016 -0.826 -0.027 RESID 82 (K): -0.848 -0.024 0.589 0.280 0.245 0.068 RESID 83 (F): 0.404 0.130 0.756 -1.044 0.579 0.361 RESID 84 (L): 3.008 -0.209 0.898 0.021 1.420 0.612 RESID 85 (V): -3.173 0.329 0.238 -1.411 0.333 0.307 RESID 86 (R): 2.625 -0.492 -1.738 0.437 -0.085 0.107 RESID 87 (V): 1.365 0.088 -0.913 -1.928 1.238 0.546 RESID 88 (H): 2.107 0.300 -0.458 0.053 -0.719 0.209 RESID 89 (G): 2.485 ----- -0.441 0.059 ----- -0.267 RESID 90 (V): -0.937 -0.477 1.523 2.729 -0.892 0.149 RESID 91 (E): 5.228 -0.049 ----- 0.755 -0.399 0.112 RESID 92 (P): ----- -0.315 0.845 0.411 -0.026 ----- RESID 93 (D): 2.945 -0.175 ----- 0.543 -1.778 0.089 RESID 94 (D): 1.484 -0.146 -1.524 -0.868 -0.745 -0.451 RESID 95 (N): -0.591 0.087 -1.595 -2.114 -0.131 -0.036 RESID 96 (T): -1.338 0.285 -0.600 -2.100 0.998 0.167 RESID 97 (N): 0.500 0.156 -0.033 -0.934 0.091 0.766 RESID 98 (G): 1.237 ----- 0.392 -0.030 ----- 0.176 RESID 99 (F): -1.117 0.145 ----- 1.512 -1.059 -0.174 RESID 100 (K): 1.960 ----- ----- ----- ----- -0.030 RESID 101 (G): 0.589 ----- 1.155 0.783 ----- 0.699 RESID 102 (L): -2.573 0.005 1.514 -0.489 0.070 0.215 RESID 103 (M): 4.931 0.090 -0.261 1.198 0.100 0.159 RESID 104 (K): 0.711 0.015 -0.006 0.776 0.089 0.515 RESID 105 (R): -1.483 -0.115 0.141 -0.439 0.633 -0.403 RESID 106 (T): 4.420 0.069 -0.092 2.172 -0.195 0.391 RESID 107 (T): -0.238 0.094 0.541 -0.458 0.254 0.724 RESID 108 (K): -0.475 -0.019 -0.019 0.448 0.199 0.063 RESID 109 (L): 0.901 0.027 0.992 0.232 -0.470 0.024 RESID 110 (L): 2.483 0.065 -1.036 -0.182 0.347 0.179 RESID 111 (K): 0.657 -0.106 -0.656 -0.076 -0.036 -0.013 RESID 112 (K): -4.172 0.082 -0.802 0.586 0.801 -0.346 RESID 113 (V): -1.439 0.253 -0.333 -2.295 1.146 -0.023 RESID 114 (V): 0.713 0.090 -0.546 -1.377 0.550 0.166 RESID 115 (D): 2.721 0.007 0.330 -0.174 -0.454 0.534 RESID 116 (K): 1.364 0.012 -0.659 -0.318 -0.168 0.106 RESID 117 (H): 2.885 -0.163 -0.225 -0.414 -1.898 -0.387 RESID 118 (G): 0.787 ----- 0.006 1.047 ----- 0.379 RESID 119 (I): -3.348 0.224 -1.191 -0.418 1.965 0.083 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 111 Average Difference: -0.669 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 124 Average Difference: 0.014 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 109 Average Difference: -0.121 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 115 Average Difference: -0.290 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.769 ppm Count: 106 Average Difference: -0.055 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 111 Average Difference: -0.214 +/- 0.435 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.729 0.020 RESID 4 (N): C 175.260 175.260 175.816 -0.556 RESID 4 (N): CA 53.831 53.831 53.773 0.058 RESID 4 (N): CB 38.681 38.681 38.624 0.056 RESID 5 (A): N 123.648 123.648 122.228 1.420 RESID 5 (A): HA 4.290 4.290 4.630 -0.340 RESID 5 (A): C 178.256 178.256 178.871 -0.615 RESID 5 (A): CA 53.081 53.081 51.695 1.386 RESID 5 (A): CB 19.025 19.025 18.553 0.472 RESID 5 (A): H 8.520 8.520 8.415 0.105 RESID 6 (G): N 107.044 107.044 108.110 -1.066 RESID 6 (G): C 174.961 174.961 175.507 -0.546 RESID 6 (G): CA 45.830 45.830 46.741 -0.911 RESID 6 (G): H 8.350 8.350 8.494 -0.144 RESID 7 (A): N 123.366 123.366 123.489 -0.123 RESID 7 (A): HA 4.216 4.216 4.005 0.211 RESID 7 (A): C 179.006 179.006 179.070 -0.064 RESID 7 (A): CA 53.703 53.703 54.472 -0.769 RESID 7 (A): CB 18.844 18.844 18.635 0.209 RESID 7 (A): H 8.078 8.078 7.874 0.204 RESID 8 (I): N 117.376 117.376 119.323 -1.947 RESID 8 (I): HA 3.780 3.780 3.607 0.173 RESID 8 (I): C 177.032 177.032 178.395 -1.363 RESID 8 (I): CA 63.158 63.158 64.679 -1.521 RESID 8 (I): CB 36.289 36.289 37.705 -1.416 RESID 8 (I): H 7.943 7.943 7.437 0.506 RESID 9 (A): N 121.414 121.414 121.944 -0.530 RESID 9 (A): HA 3.933 3.933 4.057 -0.124 RESID 9 (A): C 180.515 180.515 179.202 1.313 RESID 9 (A): CA 55.098 55.098 54.673 0.425 RESID 9 (A): CB 18.161 18.161 18.163 -0.002 RESID 9 (A): H 8.062 8.062 7.735 0.327 RESID 10 (K): N 114.594 114.594 119.169 -4.575 RESID 10 (K): HA 4.164 4.164 4.118 0.046 RESID 10 (K): C 178.099 178.099 177.655 0.444 RESID 10 (K): CA 57.840 57.840 57.548 0.292 RESID 10 (K): CB 32.469 32.469 32.050 0.420 RESID 10 (K): H 7.554 7.554 7.848 -0.294 RESID 11 (L): N 119.662 119.662 118.011 1.651 RESID 11 (L): HA 4.078 4.078 4.168 -0.090 RESID 11 (L): C 177.930 177.930 178.113 -0.183 RESID 11 (L): CA 56.556 56.556 56.025 0.531 RESID 11 (L): CB 43.088 43.088 41.699 1.389 RESID 11 (L): H 7.814 7.814 7.244 0.570 RESID 12 (I): N 117.945 117.945 121.032 -3.087 RESID 12 (I): HA 3.692 3.692 3.896 -0.204 RESID 12 (I): CA 67.629 67.629 66.108 1.521 RESID 12 (I): CB 36.410 36.410 35.005 1.405 RESID 12 (I): H 7.426 7.426 7.824 -0.398 RESID 13 (P): HA 4.403 4.403 4.291 0.112 RESID 13 (P): C 179.030 179.030 178.806 0.224 RESID 13 (P): CA 65.244 65.244 65.093 0.151 RESID 13 (P): CB 30.809 30.809 30.986 -0.177 RESID 14 (K): N 117.855 117.855 119.165 -1.310 RESID 14 (K): HA 4.145 4.145 4.089 0.056 RESID 14 (K): C 178.565 178.565 178.428 0.137 RESID 14 (K): CA 59.433 59.433 59.539 -0.106 RESID 14 (K): CB 32.925 32.925 32.224 0.701 RESID 14 (K): H 6.685 6.685 7.549 -0.864 RESID 15 (L): N 118.008 118.008 116.953 1.055 RESID 15 (L): HA 4.003 4.003 4.410 -0.407 RESID 15 (L): C 178.662 178.662 179.084 -0.422 RESID 15 (L): CA 57.712 57.712 56.194 1.518 RESID 15 (L): CB 41.999 41.999 42.301 -0.302 RESID 15 (L): H 8.148 8.148 7.524 0.624 RESID 16 (G): N 103.895 103.895 108.007 -4.112 RESID 16 (G): C 176.838 176.838 175.985 0.853 RESID 16 (G): CA 47.365 47.365 47.050 0.315 RESID 16 (G): H 8.104 8.104 8.116 -0.012 RESID 17 (E): N 121.655 121.655 121.222 0.433 RESID 17 (E): HA 4.133 4.133 4.306 -0.173 RESID 17 (E): C 179.007 179.007 179.030 -0.023 RESID 17 (E): CA 58.811 58.811 58.476 0.335 RESID 17 (E): CB 29.133 29.133 29.886 -0.753 RESID 17 (E): H 7.817 7.817 7.836 -0.019 RESID 18 (L): N 117.834 117.834 120.214 -2.380 RESID 18 (L): HA 4.118 4.118 4.402 -0.284 RESID 18 (L): C 177.658 177.658 176.733 0.925 RESID 18 (L): CA 57.029 57.029 55.571 1.458 RESID 18 (L): CB 41.670 41.670 41.394 0.276 RESID 18 (L): H 7.389 7.389 8.011 -0.622 RESID 19 (L): N 113.694 113.694 115.926 -2.232 RESID 19 (L): HA 4.162 4.162 4.398 -0.236 RESID 19 (L): C 178.123 178.123 178.069 0.054 RESID 19 (L): CA 55.852 55.852 54.756 1.096 RESID 19 (L): CB 42.220 42.220 41.575 0.645 RESID 19 (L): H 7.269 7.269 7.339 -0.070 RESID 20 (V): N 112.778 112.778 112.772 0.006 RESID 20 (V): HA 4.443 4.443 4.114 0.329 RESID 20 (V): C 177.021 177.021 177.230 -0.209 RESID 20 (V): CA 61.855 61.855 63.296 -1.441 RESID 20 (V): CB 32.778 32.778 32.266 0.512 RESID 20 (V): H 7.356 7.356 7.552 -0.196 RESID 21 (G): N 108.962 108.962 106.983 1.979 RESID 21 (G): C 173.813 173.813 175.047 -1.234 RESID 21 (G): CA 45.046 45.046 45.998 -0.952 RESID 21 (G): H 7.925 7.925 8.156 -0.231 RESID 22 (E): N 120.607 120.607 122.864 -2.257 RESID 22 (E): HA 4.278 4.278 4.215 0.063 RESID 22 (E): C 175.869 175.869 175.773 0.096 RESID 22 (E): CA 56.030 56.030 56.362 -0.333 RESID 22 (E): CB 28.681 28.681 27.354 1.327 RESID 22 (E): H 8.300 8.300 8.512 -0.212 RESID 23 (Y): N 120.738 120.738 123.149 -2.411 RESID 23 (Y): HA 4.557 4.557 4.770 -0.213 RESID 23 (Y): C 175.264 175.264 175.852 -0.588 RESID 23 (Y): CA 57.561 57.561 57.594 -0.033 RESID 23 (Y): CB 39.246 39.246 40.896 -1.650 RESID 23 (Y): H 7.756 7.756 7.801 -0.045 RESID 24 (K): N 122.095 122.095 123.295 -1.200 RESID 24 (K): HA 4.183 4.183 4.586 -0.403 RESID 24 (K): C 175.742 175.742 174.726 1.016 RESID 24 (K): CA 56.118 56.118 56.320 -0.202 RESID 24 (K): CB 30.719 30.719 31.404 -0.685 RESID 24 (K): H 8.692 8.692 8.695 -0.003 RESID 25 (L): N 121.123 121.123 118.980 2.143 RESID 25 (L): HA 4.492 4.492 4.432 0.060 RESID 25 (L): C 177.487 177.487 175.869 1.618 RESID 25 (L): CA 54.334 54.334 53.762 0.572 RESID 25 (L): CB 43.758 43.758 44.568 -0.810 RESID 25 (L): H 8.088 8.088 7.338 0.750 RESID 26 (H): N 122.993 122.993 119.375 3.618 RESID 26 (H): HA 4.501 4.501 4.567 -0.066 RESID 26 (H): C 176.716 176.716 176.142 0.574 RESID 26 (H): CA 57.197 57.197 56.864 0.333 RESID 26 (H): CB 31.357 31.357 31.469 -0.112 RESID 26 (H): H 8.882 8.882 8.427 0.455 RESID 27 (K): N 124.894 124.894 124.343 0.551 RESID 27 (K): HA 3.948 3.948 4.221 -0.273 RESID 27 (K): C 178.873 178.873 177.915 0.958 RESID 27 (K): CA 60.011 60.011 58.002 2.009 RESID 27 (K): CB 32.442 32.442 32.157 0.285 RESID 27 (K): H 8.699 8.699 8.519 0.180 RESID 28 (G): N 111.258 111.258 106.699 4.559 RESID 28 (G): C 176.131 176.131 175.437 0.694 RESID 28 (G): CA 46.490 46.490 46.270 0.221 RESID 28 (G): H 9.814 9.814 8.505 1.309 RESID 29 (V): N 122.719 122.719 122.076 0.643 RESID 29 (V): HA 3.892 3.892 3.621 0.271 RESID 29 (V): C 177.628 177.628 177.950 -0.322 RESID 29 (V): CA 65.520 65.520 65.944 -0.423 RESID 29 (V): CB 31.742 31.742 31.578 0.164 RESID 29 (V): H 7.431 7.431 7.363 0.068 RESID 30 (K): N 119.791 119.791 118.363 1.428 RESID 30 (K): HA 3.635 3.635 3.987 -0.352 RESID 30 (K): C 177.666 177.666 178.255 -0.589 RESID 30 (K): CA 61.024 61.024 59.345 1.679 RESID 30 (K): CB 32.405 32.405 31.537 0.868 RESID 30 (K): H 8.255 8.255 7.686 0.569 RESID 31 (K): N 117.918 117.918 117.606 0.312 RESID 31 (K): HA 4.116 4.116 4.029 0.087 RESID 31 (K): C 177.784 177.784 177.943 -0.159 RESID 31 (K): CA 58.703 58.703 59.036 -0.334 RESID 31 (K): CB 31.845 31.845 32.144 -0.299 RESID 31 (K): H 7.689 7.689 7.472 0.217 RESID 32 (N): N 116.347 116.347 117.490 -1.143 RESID 32 (N): HA 4.520 4.520 4.522 -0.002 RESID 32 (N): C 177.764 177.764 177.065 0.699 RESID 32 (N): CA 56.315 56.315 55.250 1.065 RESID 32 (N): CB 38.632 38.632 38.869 -0.237 RESID 32 (N): H 7.556 7.556 7.726 -0.170 RESID 33 (I): N 120.592 120.592 119.878 0.714 RESID 33 (I): HA 3.282 3.282 3.602 -0.320 RESID 33 (I): C 177.074 177.074 177.524 -0.450 RESID 33 (I): CA 65.888 65.888 64.153 1.735 RESID 33 (I): CB 37.178 37.178 36.677 0.501 RESID 33 (I): H 8.236 8.236 7.467 0.769 RESID 34 (E): N 120.595 120.595 118.838 1.757 RESID 34 (E): HA 3.788 3.788 3.916 -0.128 RESID 34 (E): C 179.739 179.739 178.783 0.956 RESID 34 (E): CA 60.239 60.239 59.768 0.471 RESID 34 (E): CB 29.845 29.845 28.785 1.060 RESID 34 (E): H 8.551 8.551 7.988 0.563 RESID 35 (D): N 120.600 120.600 119.924 0.676 RESID 35 (D): HA 4.412 4.412 4.570 -0.158 RESID 35 (D): C 178.681 178.681 178.513 0.168 RESID 35 (D): CA 57.462 57.462 56.334 1.128 RESID 35 (D): CB 39.750 39.750 40.524 -0.774 RESID 35 (D): H 8.670 8.670 7.947 0.723 RESID 36 (L): N 123.004 123.004 120.659 2.345 RESID 36 (L): HA 4.095 4.095 4.245 -0.150 RESID 36 (L): C 178.035 178.035 178.721 -0.686 RESID 36 (L): CA 58.028 58.028 57.273 0.755 RESID 36 (L): CB 41.876 41.876 42.319 -0.443 RESID 36 (L): H 8.166 8.166 7.617 0.549 RESID 37 (L): N 120.178 120.178 120.065 0.113 RESID 37 (L): HA 3.856 3.856 4.087 -0.231 RESID 37 (L): C 178.128 178.128 178.053 0.075 RESID 37 (L): CA 58.675 58.675 57.734 0.941 RESID 37 (L): CB 42.155 42.155 41.628 0.527 RESID 37 (L): H 8.736 8.736 8.595 0.141 RESID 38 (K): N 118.110 118.110 118.581 -0.471 RESID 38 (K): HA 3.933 3.933 3.946 -0.013 RESID 38 (K): C 179.533 179.533 178.881 0.652 RESID 38 (K): CA 60.273 60.273 60.151 0.122 RESID 38 (K): CB 32.277 32.277 32.005 0.272 RESID 38 (K): H 7.770 7.770 7.840 -0.070 RESID 39 (E): N 119.265 119.265 118.975 0.290 RESID 39 (E): HA 4.302 4.302 4.171 0.131 RESID 39 (E): C 179.720 179.720 178.840 0.880 RESID 39 (E): CA 58.758 58.758 59.164 -0.407 RESID 39 (E): CB 29.590 29.590 29.084 0.506 RESID 39 (E): H 7.709 7.709 7.580 0.129 RESID 40 (L): N 119.007 119.007 120.732 -1.725 RESID 40 (L): HA 4.050 4.050 4.145 -0.095 RESID 40 (L): C 179.690 179.690 179.136 0.554 RESID 40 (L): CA 57.651 57.651 57.271 0.380 RESID 40 (L): CB 41.685 41.685 41.235 0.450 RESID 40 (L): H 8.851 8.851 7.310 1.541 RESID 41 (K): N 120.500 120.500 118.679 1.821 RESID 41 (K): HA 3.952 3.952 3.915 0.037 RESID 41 (K): C 180.223 180.223 179.211 1.012 RESID 41 (K): CA 60.891 60.891 60.298 0.593 RESID 41 (K): CB 32.067 32.067 32.066 0.001 RESID 41 (K): H 8.482 8.482 8.698 -0.216 RESID 42 (T): N 119.555 119.555 114.069 5.486 RESID 42 (T): HA 4.000 4.000 4.053 -0.053 RESID 42 (T): C 176.633 176.633 176.619 0.014 RESID 42 (T): CA 66.574 66.574 65.282 1.292 RESID 42 (T): CB 67.924 67.924 68.804 -0.880 RESID 42 (T): H 7.863 7.863 7.610 0.253 RESID 43 (M): N 122.839 122.839 119.921 2.918 RESID 43 (M): HA 4.022 4.022 4.139 -0.117 RESID 43 (M): C 177.290 177.290 178.604 -1.314 RESID 43 (M): CA 59.731 59.731 58.978 0.753 RESID 43 (M): CB 33.610 33.610 32.553 1.057 RESID 43 (M): H 8.714 8.714 7.519 1.195 RESID 44 (N): N 118.049 118.049 118.465 -0.416 RESID 44 (N): HA 4.374 4.374 4.353 0.021 RESID 44 (N): C 176.297 176.297 177.029 -0.732 RESID 44 (N): CA 56.894 56.894 56.424 0.470 RESID 44 (N): CB 39.406 39.406 38.420 0.985 RESID 44 (N): H 8.988 8.988 7.862 1.126 RESID 45 (A): N 119.260 119.260 120.970 -1.710 RESID 45 (A): HA 4.066 4.066 4.085 -0.019 RESID 45 (A): C 180.476 180.476 179.154 1.322 RESID 45 (A): CA 55.268 55.268 54.618 0.650 RESID 45 (A): CB 17.688 17.688 18.183 -0.496 RESID 45 (A): H 7.675 7.675 7.499 0.176 RESID 46 (A): N 121.126 121.126 121.655 -0.529 RESID 46 (A): HA 4.116 4.116 4.098 0.018 RESID 46 (A): C 179.314 179.314 178.972 0.342 RESID 46 (A): CA 54.986 54.986 55.142 -0.157 RESID 46 (A): CB 18.222 18.222 18.784 -0.562 RESID 46 (A): H 7.872 7.872 7.705 0.167 RESID 47 (L): N 119.328 119.328 116.935 2.393 RESID 47 (L): HA 4.191 4.191 4.134 0.057 RESID 47 (L): C 180.403 180.403 178.459 1.944 RESID 47 (L): CA 58.046 58.046 57.907 0.139 RESID 47 (L): CB 41.950 41.950 41.443 0.507 RESID 47 (L): H 8.529 8.529 7.712 0.817 RESID 48 (I): N 121.653 121.653 117.719 3.934 RESID 48 (I): HA 3.702 3.702 3.729 -0.027 RESID 48 (I): C 178.730 178.730 178.219 0.511 RESID 48 (I): CA 64.910 64.910 64.938 -0.028 RESID 48 (I): CB 37.912 37.912 37.618 0.294 RESID 48 (I): H 8.386 8.386 7.118 1.268 RESID 49 (K): N 119.896 119.896 119.472 0.424 RESID 49 (K): HA 4.043 4.043 4.127 -0.084 RESID 49 (K): C 179.999 179.999 179.173 0.826 RESID 49 (K): CA 59.057 59.057 59.216 -0.159 RESID 49 (K): CB 31.961 31.961 32.248 -0.287 RESID 49 (K): H 7.456 7.456 7.426 0.030 RESID 50 (I): N 119.964 119.964 115.945 4.019 RESID 50 (I): HA 3.736 3.736 4.093 -0.357 RESID 50 (I): C 177.960 177.960 177.915 0.045 RESID 50 (I): CA 64.349 64.349 63.991 0.358 RESID 50 (I): CB 38.132 38.132 37.690 0.442 RESID 50 (I): H 8.154 8.154 8.710 -0.556 RESID 51 (G): N 106.709 106.709 107.299 -0.590 RESID 51 (G): C 174.461 174.461 175.092 -0.631 RESID 51 (G): CA 45.909 45.909 45.887 0.022 RESID 51 (G): H 7.932 7.932 7.803 0.129 RESID 52 (E): N 118.736 118.736 119.130 -0.394 RESID 52 (E): HA 4.320 4.320 4.196 0.124 RESID 52 (E): C 176.789 176.789 177.075 -0.286 RESID 52 (E): CA 56.274 56.274 57.697 -1.423 RESID 52 (E): CB 30.112 30.112 30.051 0.061 RESID 52 (E): H 7.597 7.597 7.657 -0.060 RESID 53 (V): N 122.982 122.982 116.823 6.159 RESID 53 (V): HA 4.261 4.261 4.291 -0.030 RESID 53 (V): CA 60.385 60.385 58.479 1.906 RESID 53 (V): CB 32.822 32.822 30.959 1.863 RESID 53 (V): H 7.511 7.511 7.393 0.118 RESID 54 (P): HA 4.645 4.645 4.804 -0.159 RESID 54 (P): CA 61.578 61.578 61.618 -0.040 RESID 54 (P): CB 31.535 31.535 30.998 0.537 RESID 55 (P): HA 4.191 4.191 4.330 -0.139 RESID 55 (P): C 178.258 178.258 178.032 0.226 RESID 55 (P): CA 65.428 65.428 64.915 0.513 RESID 55 (P): CB 31.846 31.846 31.745 0.101 RESID 56 (D): N 114.117 114.117 118.875 -4.758 RESID 56 (D): HA 4.491 4.491 4.482 0.009 RESID 56 (D): C 176.696 176.696 176.765 -0.069 RESID 56 (D): CA 55.138 55.138 55.653 -0.515 RESID 56 (D): CB 39.726 39.726 40.751 -1.025 RESID 56 (D): H 8.489 8.489 8.340 0.149 RESID 57 (Q): N 117.641 117.641 116.860 0.781 RESID 57 (Q): HA 4.374 4.374 4.407 -0.033 RESID 57 (Q): C 175.765 175.765 175.203 0.562 RESID 57 (Q): CA 55.290 55.290 55.146 0.144 RESID 57 (Q): CB 29.646 29.646 28.966 0.680 RESID 57 (Q): H 8.206 8.206 7.633 0.573 RESID 58 (L): N 122.141 122.141 121.724 0.417 RESID 58 (L): HA 4.450 4.450 4.399 0.051 RESID 58 (L): C 176.849 176.849 176.535 0.314 RESID 58 (L): CA 54.995 54.995 54.527 0.468 RESID 58 (L): CB 43.231 43.231 41.912 1.319 RESID 58 (L): H 7.152 7.152 7.177 -0.025 RESID 59 (D): N 125.643 125.643 125.221 0.422 RESID 59 (D): HA 4.719 4.719 4.899 -0.180 RESID 59 (D): C 177.249 177.249 176.757 0.492 RESID 59 (D): CA 53.403 53.403 52.988 0.415 RESID 59 (D): CB 42.232 42.232 42.543 -0.311 RESID 59 (D): H 9.312 9.312 8.433 0.879 RESID 60 (S): N 116.550 116.550 115.803 0.747 RESID 60 (S): HA 4.124 4.124 4.200 -0.076 RESID 60 (S): C 176.840 176.840 176.589 0.251 RESID 60 (S): CA 61.722 61.722 61.347 0.374 RESID 60 (S): CB 62.815 62.815 63.342 -0.527 RESID 60 (S): H 8.647 8.647 8.509 0.138 RESID 61 (Q): N 121.394 121.394 120.533 0.861 RESID 61 (Q): HA 4.131 4.131 4.163 -0.032 RESID 61 (Q): C 178.629 178.629 177.877 0.752 RESID 61 (Q): CA 58.753 58.753 58.652 0.101 RESID 61 (Q): CB 28.253 28.253 28.568 -0.315 RESID 61 (Q): H 8.453 8.453 8.472 -0.019 RESID 62 (D): N 122.187 122.187 119.471 2.716 RESID 62 (D): HA 4.619 4.619 4.514 0.105 RESID 62 (D): C 178.318 178.318 178.221 0.097 RESID 62 (D): CA 57.462 57.462 57.708 -0.246 RESID 62 (D): CB 41.036 41.036 40.508 0.528 RESID 62 (D): H 8.311 8.311 8.577 -0.266 RESID 63 (K): N 120.325 120.325 117.899 2.426 RESID 63 (K): HA 4.009 4.009 4.125 -0.116 RESID 63 (K): C 178.765 178.765 179.020 -0.255 RESID 63 (K): CA 59.753 59.753 59.028 0.725 RESID 63 (K): CB 32.453 32.453 32.097 0.356 RESID 63 (K): H 7.923 7.923 7.775 0.148 RESID 64 (L): N 119.491 119.491 119.933 -0.442 RESID 64 (L): HA 4.226 4.226 4.163 0.063 RESID 64 (L): C 179.526 179.526 178.436 1.090 RESID 64 (L): CA 57.798 57.798 57.953 -0.154 RESID 64 (L): CB 41.775 41.775 41.891 -0.116 RESID 64 (L): H 7.820 7.820 7.629 0.191 RESID 65 (W): N 120.674 120.674 121.997 -1.323 RESID 65 (W): HA 4.308 4.308 4.224 0.084 RESID 65 (W): C 177.379 177.379 177.049 0.330 RESID 65 (W): CA 61.802 61.802 61.109 0.693 RESID 65 (W): CB 28.411 28.411 29.166 -0.755 RESID 65 (W): H 8.196 8.196 7.872 0.324 RESID 66 (A): N 120.606 120.606 120.349 0.257 RESID 66 (A): HA 3.709 3.709 3.438 0.271 RESID 66 (A): C 180.376 180.376 178.877 1.499 RESID 66 (A): CA 55.564 55.564 54.745 0.820 RESID 66 (A): CB 17.654 17.654 17.822 -0.168 RESID 66 (A): H 8.305 8.305 7.987 0.318 RESID 67 (D): N 119.175 119.175 118.805 0.370 RESID 67 (D): HA 4.450 4.450 4.272 0.178 RESID 67 (D): C 178.757 178.757 178.236 0.521 RESID 67 (D): CA 57.492 57.492 57.516 -0.023 RESID 67 (D): CB 40.154 40.154 40.889 -0.735 RESID 67 (D): H 7.945 7.945 7.665 0.280 RESID 68 (E): N 122.322 122.322 118.793 3.529 RESID 68 (E): HA 4.015 4.015 4.241 -0.226 RESID 68 (E): C 180.055 180.055 179.330 0.725 RESID 68 (E): CA 60.110 60.110 59.231 0.879 RESID 68 (E): CB 29.647 29.647 29.630 0.017 RESID 68 (E): H 8.168 8.168 7.670 0.498 RESID 69 (V): N 122.135 122.135 119.725 2.410 RESID 69 (V): HA 3.252 3.252 3.611 -0.359 RESID 69 (V): C 177.736 177.736 177.935 -0.199 RESID 69 (V): CA 66.539 66.539 66.193 0.346 RESID 69 (V): CB 31.242 31.242 31.538 -0.296 RESID 69 (V): H 8.424 8.424 7.183 1.241 RESID 70 (R): N 121.373 121.373 119.029 2.344 RESID 70 (R): HA 3.692 3.692 3.976 -0.284 RESID 70 (R): C 179.117 179.117 178.819 0.298 RESID 70 (R): CA 60.165 60.165 58.578 1.587 RESID 70 (R): CB 29.654 29.654 29.944 -0.290 RESID 70 (R): H 7.916 7.916 8.181 -0.265 RESID 71 (E): N 119.075 119.075 120.106 -1.031 RESID 71 (E): HA 4.063 4.063 4.006 0.057 RESID 71 (E): C 179.119 179.119 178.945 0.174 RESID 71 (E): CA 59.687 59.687 59.161 0.526 RESID 71 (E): CB 29.270 29.270 28.769 0.501 RESID 71 (E): H 8.031 8.031 8.527 -0.496 RESID 72 (L): N 120.503 120.503 121.336 -0.833 RESID 72 (L): HA 4.057 4.057 4.051 0.006 RESID 72 (L): C 178.734 178.734 178.259 0.475 RESID 72 (L): CA 57.422 57.422 57.104 0.318 RESID 72 (L): CB 41.408 41.408 41.598 -0.190 RESID 72 (L): H 8.175 8.175 7.562 0.613 RESID 73 (S): N 115.243 115.243 114.779 0.464 RESID 73 (S): HA 3.824 3.824 3.984 -0.160 RESID 73 (S): C 175.697 175.697 176.465 -0.768 RESID 73 (S): CA 62.384 62.384 61.364 1.020 RESID 73 (S): CB 62.093 62.093 62.967 -0.874 RESID 73 (S): H 8.411 8.411 7.799 0.612 RESID 74 (Y): N 121.342 121.342 120.389 0.953 RESID 74 (Y): HA 4.491 4.491 4.246 0.245 RESID 74 (Y): C 178.747 178.747 178.515 0.232 RESID 74 (Y): CA 60.435 60.435 61.341 -0.906 RESID 74 (Y): CB 37.507 37.507 38.037 -0.530 RESID 74 (Y): H 7.314 7.314 7.899 -0.585 RESID 75 (V): N 120.779 120.779 119.365 1.414 RESID 75 (V): HA 3.861 3.861 3.797 0.064 RESID 75 (V): C 179.788 179.788 178.275 1.513 RESID 75 (V): CA 66.048 66.048 65.492 0.556 RESID 75 (V): CB 31.714 31.714 30.911 0.803 RESID 75 (V): H 7.740 7.740 7.803 -0.063 RESID 76 (I): N 120.598 120.598 119.537 1.061 RESID 76 (I): HA 3.700 3.700 3.689 0.011 RESID 76 (I): C 177.066 177.066 177.840 -0.774 RESID 76 (I): CA 65.919 65.919 64.408 1.511 RESID 76 (I): CB 37.385 37.385 37.331 0.054 RESID 76 (I): H 8.584 8.584 7.274 1.310 RESID 77 (E): N 120.468 120.468 120.509 -0.041 RESID 77 (E): HA 3.649 3.649 3.928 -0.279 RESID 77 (E): C 177.502 177.502 178.617 -1.115 RESID 77 (E): CA 60.862 60.862 59.869 0.993 RESID 77 (E): CB 29.352 29.352 29.041 0.311 RESID 77 (E): H 8.445 8.445 8.393 0.052 RESID 78 (D): N 117.382 117.382 120.058 -2.676 RESID 78 (D): HA 4.391 4.391 4.382 0.009 RESID 78 (D): C 177.382 177.382 177.981 -0.599 RESID 78 (D): CA 57.495 57.495 57.445 0.050 RESID 78 (D): CB 41.935 41.935 40.323 1.612 RESID 78 (D): H 7.885 7.885 7.752 0.133 RESID 79 (A): N 120.171 120.171 121.112 -0.941 RESID 79 (A): HA 4.050 4.050 4.123 -0.073 RESID 79 (A): C 181.193 181.193 179.733 1.460 RESID 79 (A): CA 55.055 55.055 55.088 -0.033 RESID 79 (A): CB 18.420 18.420 18.487 -0.067 RESID 79 (A): H 7.754 7.754 8.116 -0.362 RESID 80 (V): N 119.541 119.541 115.571 3.970 RESID 80 (V): HA 3.677 3.677 3.918 -0.241 RESID 80 (V): C 177.096 177.096 177.677 -0.581 RESID 80 (V): CA 67.084 67.084 64.490 2.594 RESID 80 (V): CB 31.443 31.443 31.594 -0.151 RESID 80 (V): H 8.635 8.635 7.532 1.103 RESID 81 (D): N 121.140 121.140 120.660 0.480 RESID 81 (D): HA 4.469 4.469 4.368 0.101 RESID 81 (D): C 179.569 179.569 177.928 1.641 RESID 81 (D): CA 57.929 57.929 57.383 0.546 RESID 81 (D): CB 39.935 39.935 40.874 -0.939 RESID 81 (D): H 8.575 8.575 8.478 0.097 RESID 82 (K): N 118.159 118.159 118.114 0.045 RESID 82 (K): HA 4.021 4.021 4.040 -0.019 RESID 82 (K): C 178.890 178.890 178.871 0.019 RESID 82 (K): CA 59.067 59.067 58.480 0.587 RESID 82 (K): CB 32.587 32.587 31.808 0.779 RESID 82 (K): H 8.079 8.079 7.576 0.503 RESID 83 (F): N 120.900 120.900 120.026 0.874 RESID 83 (F): HA 4.276 4.276 4.365 -0.089 RESID 83 (F): C 177.269 177.269 176.654 0.615 RESID 83 (F): CA 60.943 60.943 60.459 0.484 RESID 83 (F): CB 39.747 39.747 39.510 0.237 RESID 83 (F): H 8.015 8.015 7.808 0.207 RESID 84 (L): N 118.209 118.209 119.040 -0.831 RESID 84 (L): HA 3.942 3.942 4.132 -0.190 RESID 84 (L): C 178.774 178.774 177.951 0.823 RESID 84 (L): CA 57.170 57.170 56.337 0.832 RESID 84 (L): CB 42.193 42.193 40.968 1.225 RESID 84 (L): H 8.338 8.338 7.760 0.578 RESID 85 (V): N 116.078 116.078 120.281 -4.203 RESID 85 (V): HA 3.991 3.991 3.766 0.225 RESID 85 (V): C 177.252 177.252 177.071 0.181 RESID 85 (V): CA 64.180 64.180 65.362 -1.182 RESID 85 (V): CB 31.890 31.890 31.401 0.489 RESID 85 (V): H 7.447 7.447 7.270 0.177 RESID 86 (R): N 120.842 120.842 117.348 3.494 RESID 86 (R): HA 4.227 4.227 4.081 0.146 RESID 86 (R): C 177.520 177.520 179.114 -1.594 RESID 86 (R): CA 57.059 57.059 58.559 -1.500 RESID 86 (R): CB 30.263 30.263 29.834 0.429 RESID 86 (R): H 7.598 7.598 7.388 0.210 RESID 87 (V): N 119.293 119.293 117.111 2.182 RESID 87 (V): HA 3.825 3.825 3.820 0.005 RESID 87 (V): C 176.121 176.121 177.616 -1.495 RESID 87 (V): CA 63.438 63.438 65.287 -1.849 RESID 87 (V): CB 31.772 31.772 31.077 0.695 RESID 87 (V): H 7.994 7.994 8.084 -0.090 RESID 88 (H): N 120.016 120.016 117.812 2.204 RESID 88 (H): HA 4.637 4.637 4.427 0.210 RESID 88 (H): C 175.639 175.639 176.124 -0.485 RESID 88 (H): CA 56.351 56.351 56.227 0.124 RESID 88 (H): CB 29.681 29.681 29.913 -0.232 RESID 88 (H): H 7.969 7.969 8.312 -0.343 RESID 89 (G): N 109.587 109.587 108.626 0.961 RESID 89 (G): C 173.730 173.730 174.344 -0.614 RESID 89 (G): CA 45.169 45.169 45.721 -0.552 RESID 89 (G): H 8.083 8.083 8.039 0.044 RESID 90 (V): N 118.224 118.224 120.789 -2.565 RESID 90 (V): HA 4.138 4.138 4.374 -0.236 RESID 90 (V): C 176.018 176.018 174.708 1.310 RESID 90 (V): CA 62.425 62.425 60.192 2.233 RESID 90 (V): CB 32.616 32.616 34.620 -2.004 RESID 90 (V): H 7.944 7.944 7.346 0.598 RESID 91 (E): N 124.313 124.313 126.178 -1.865 RESID 91 (E): HA 4.606 4.606 4.556 0.050 RESID 91 (E): CA 54.176 54.176 53.599 0.577 RESID 91 (E): CB 29.760 29.760 29.109 0.651 RESID 91 (E): H 8.423 8.423 8.420 0.003 RESID 92 (P): HA 4.337 4.337 4.487 -0.150 RESID 92 (P): C 176.504 176.504 175.622 0.882 RESID 92 (P): CA 63.372 63.372 63.198 0.174 RESID 92 (P): CB 32.167 32.167 32.240 -0.073 RESID 93 (D): N 120.275 120.275 121.960 -1.685 RESID 93 (D): HA 4.572 4.572 4.840 -0.268 RESID 93 (D): CA 53.970 53.970 53.447 0.523 RESID 93 (D): CB 41.515 41.515 44.936 -3.421 RESID 93 (D): H 8.286 8.286 7.960 0.326 RESID 94 (D): N 121.181 121.181 120.567 0.614 RESID 94 (D): HA 4.565 4.565 4.568 -0.003 RESID 94 (D): C 176.474 176.474 177.799 -1.325 RESID 94 (D): CA 54.373 54.373 55.997 -1.624 RESID 94 (D): CB 41.225 41.225 41.533 -0.308 RESID 94 (D): H 8.259 8.259 8.684 -0.425 RESID 95 (N): N 118.728 118.728 119.063 -0.335 RESID 95 (N): HA 4.694 4.694 4.540 0.154 RESID 95 (N): C 176.272 176.272 177.245 -0.973 RESID 95 (N): CA 53.986 53.986 56.169 -2.183 RESID 95 (N): CB 38.729 38.729 37.936 0.793 RESID 95 (N): H 8.474 8.474 8.725 -0.251 RESID 96 (T): N 113.868 113.868 110.685 3.183 RESID 96 (T): HA 4.220 4.220 4.059 0.161 RESID 96 (T): C 175.107 175.107 175.876 -0.769 RESID 96 (T): CA 63.200 63.200 64.935 -1.735 RESID 96 (T): CB 69.475 69.475 68.245 1.230 RESID 96 (T): H 8.263 8.263 8.259 0.004 RESID 97 (N): N 119.954 119.954 119.846 0.108 RESID 97 (N): HA 4.616 4.616 4.487 0.129 RESID 97 (N): C 176.275 176.275 176.406 -0.131 RESID 97 (N): CA 53.956 53.956 54.763 -0.807 RESID 97 (N): CB 38.692 38.692 38.326 0.366 RESID 97 (N): H 8.431 8.431 8.040 0.391 RESID 98 (G): N 108.847 108.847 106.957 1.890 RESID 98 (G): C 175.533 175.533 175.306 0.227 RESID 98 (G): CA 46.011 46.011 46.274 -0.263 RESID 98 (G): H 8.338 8.338 7.879 0.459 RESID 99 (F): N 118.492 118.492 119.921 -1.429 RESID 99 (F): HA 4.248 4.248 4.085 0.163 RESID 99 (F): CA 60.959 60.959 60.106 0.853 RESID 99 (F): CB 38.159 38.159 39.083 -0.924 RESID 99 (F): H 8.370 8.370 8.613 -0.243 RESID 100 (K): N 120.987 120.987 120.296 0.691 RESID 100 (K): H 8.256 8.256 8.347 -0.091 RESID 101 (G): N 108.186 108.186 106.374 1.812 RESID 101 (G): C 177.075 177.075 175.817 1.258 RESID 101 (G): CA 46.902 46.902 46.096 0.805 RESID 101 (G): H 8.300 8.300 7.578 0.722 RESID 102 (L): N 121.439 121.439 123.620 -2.181 RESID 102 (L): HA 4.097 4.097 3.913 0.184 RESID 102 (L): C 179.836 179.836 178.035 1.801 RESID 102 (L): CA 57.358 57.358 57.470 -0.112 RESID 102 (L): CB 41.770 41.770 42.179 -0.409 RESID 102 (L): H 7.777 7.777 7.591 0.186 RESID 103 (M): N 122.290 122.290 117.205 5.085 RESID 103 (M): HA 4.220 4.220 3.924 0.296 RESID 103 (M): C 177.739 177.739 177.882 -0.143 RESID 103 (M): CA 58.739 58.739 57.864 0.875 RESID 103 (M): CB 31.895 31.895 31.795 0.100 RESID 103 (M): H 8.409 8.409 7.976 0.433 RESID 104 (K): N 119.750 119.750 118.020 1.730 RESID 104 (K): HA 4.067 4.067 4.082 -0.015 RESID 104 (K): C 179.301 179.301 179.249 0.052 RESID 104 (K): CA 59.764 59.764 58.615 1.149 RESID 104 (K): CB 32.047 32.047 31.766 0.281 RESID 104 (K): H 7.916 7.916 7.449 0.467 RESID 105 (R): N 117.967 117.967 119.040 -1.073 RESID 105 (R): HA 4.026 4.026 4.087 -0.061 RESID 105 (R): C 178.777 178.777 178.393 0.384 RESID 105 (R): CA 59.364 59.364 59.577 -0.213 RESID 105 (R): CB 30.997 30.997 30.356 0.641 RESID 105 (R): H 7.719 7.719 8.051 -0.332 RESID 106 (T): N 117.211 117.211 112.610 4.601 RESID 106 (T): HA 4.301 4.301 4.235 0.066 RESID 106 (T): C 176.254 176.254 176.053 0.201 RESID 106 (T): CA 67.860 67.860 65.565 2.295 RESID 106 (T): CB 67.860 67.860 68.832 -0.971 RESID 106 (T): H 8.152 8.152 7.879 0.273 RESID 107 (T): N 117.939 117.939 116.551 1.388 RESID 107 (T): HA 3.971 3.971 3.929 0.042 RESID 107 (T): C 176.780 176.780 176.315 0.465 RESID 107 (T): CA 66.822 66.822 66.028 0.794 RESID 107 (T): CB 68.818 68.818 68.649 0.169 RESID 107 (T): H 8.651 8.651 7.763 0.888 RESID 108 (K): N 120.867 120.867 120.745 0.122 RESID 108 (K): HA 4.022 4.022 4.088 -0.066 RESID 108 (K): C 179.045 179.045 179.429 -0.384 RESID 108 (K): CA 59.834 59.834 59.291 0.543 RESID 108 (K): CB 32.473 32.473 31.952 0.521 RESID 108 (K): H 7.694 7.694 7.624 0.070 RESID 109 (L): N 119.472 119.472 120.456 -0.984 RESID 109 (L): HA 4.321 4.321 4.314 0.007 RESID 109 (L): C 179.974 179.974 179.653 0.321 RESID 109 (L): CA 57.593 57.593 57.535 0.058 RESID 109 (L): CB 41.860 41.860 41.976 -0.116 RESID 109 (L): H 7.559 7.559 7.445 0.114 RESID 110 (L): N 121.832 121.832 120.552 1.280 RESID 110 (L): HA 4.191 4.191 4.064 0.127 RESID 110 (L): C 178.101 178.101 178.533 -0.432 RESID 110 (L): CA 57.892 57.892 57.831 0.061 RESID 110 (L): CB 41.884 41.884 41.360 0.524 RESID 110 (L): H 8.567 8.567 8.401 0.166 RESID 111 (K): N 117.972 117.972 118.338 -0.366 RESID 111 (K): HA 3.979 3.979 3.956 0.023 RESID 111 (K): C 177.677 177.677 178.792 -1.115 RESID 111 (K): CA 58.785 58.785 59.113 -0.328 RESID 111 (K): CB 32.209 32.209 31.804 0.405 RESID 111 (K): H 7.965 7.965 8.066 -0.101 RESID 112 (K): N 115.433 115.433 119.309 -3.876 RESID 112 (K): HA 4.110 4.110 3.976 0.134 RESID 112 (K): C 178.270 178.270 178.446 -0.176 RESID 112 (K): CA 58.951 58.951 59.200 -0.249 RESID 112 (K): CB 32.791 32.791 32.050 0.741 RESID 112 (K): H 7.334 7.334 7.521 -0.187 RESID 113 (V): N 114.861 114.861 115.173 -0.312 RESID 113 (V): HA 3.831 3.831 3.995 -0.164 RESID 113 (V): C 176.999 176.999 176.943 0.056 RESID 113 (V): CA 63.505 63.505 64.423 -0.918 RESID 113 (V): CB 32.287 32.287 31.751 0.536 RESID 113 (V): H 7.298 7.298 7.596 -0.298 RESID 114 (V): N 121.457 121.457 122.284 -0.827 RESID 114 (V): HA 3.722 3.722 3.651 0.071 RESID 114 (V): C 177.737 177.737 178.116 -0.379 RESID 114 (V): CA 65.224 65.224 67.125 -1.901 RESID 114 (V): CB 31.753 31.753 31.246 0.507 RESID 114 (V): H 7.855 7.855 7.914 -0.059 RESID 115 (D): N 120.804 120.804 118.823 1.981 RESID 115 (D): HA 4.455 4.455 4.445 0.010 RESID 115 (D): C 177.380 177.380 176.893 0.487 RESID 115 (D): CA 55.921 55.921 56.395 -0.473 RESID 115 (D): CB 40.372 40.372 40.723 -0.351 RESID 115 (D): H 8.311 8.311 7.833 0.478 RESID 116 (K): N 119.582 119.582 118.557 1.025 RESID 116 (K): HA 4.095 4.095 4.072 0.023 RESID 116 (K): C 177.077 177.077 177.801 -0.724 RESID 116 (K): CA 57.711 57.711 57.869 -0.158 RESID 116 (K): CB 33.488 33.488 33.685 -0.197 RESID 116 (K): H 7.639 7.639 7.502 0.137 RESID 117 (H): N 115.246 115.246 112.351 2.895 RESID 117 (H): HA 4.625 4.625 4.796 -0.171 RESID 117 (H): C 175.497 175.497 175.800 -0.303 RESID 117 (H): CA 56.175 56.175 56.510 -0.335 RESID 117 (H): CB 30.475 30.475 32.361 -1.885 RESID 117 (H): H 8.108 8.108 8.377 -0.269 RESID 118 (G): N 109.944 109.944 109.117 0.827 RESID 118 (G): C 174.093 174.093 174.106 -0.013 RESID 118 (G): CA 46.064 46.064 44.990 1.074 RESID 118 (G): H 8.153 8.153 7.769 0.384 RESID 119 (I): N 118.468 118.468 122.108 -3.640 RESID 119 (I): HA 4.122 4.122 3.900 0.222 RESID 119 (I): C 174.777 174.777 176.403 -1.626 RESID 119 (I): CA 61.101 61.101 60.949 0.152 RESID 119 (I): CB 38.631 38.631 36.960 1.671 RESID 119 (I): H 7.828 7.828 7.754 0.074 N HA C CA CB H RESID 5 (A): 1.420 -0.340 -0.615 1.386 0.472 0.105 RESID 6 (G): -1.066 ----- -0.546 -0.911 ----- -0.144 RESID 7 (A): -0.123 0.211 -0.064 -0.769 0.209 0.204 RESID 8 (I): -1.947 0.173 -1.363 -1.521 -1.416 0.506 RESID 9 (A): -0.530 -0.124 1.313 0.425 -0.002 0.327 RESID 10 (K): -4.575 0.046 0.444 0.292 0.420 -0.294 RESID 11 (L): 1.651 -0.090 -0.183 0.531 1.389 0.570 RESID 12 (I): -3.087 -0.204 ----- 1.521 1.405 -0.398 RESID 13 (P): ----- 0.112 0.224 0.151 -0.177 ----- RESID 14 (K): -1.310 0.056 0.137 -0.106 0.701 -0.864 RESID 15 (L): 1.055 -0.407 -0.422 1.518 -0.302 0.624 RESID 16 (G): -4.112 ----- 0.853 0.315 ----- -0.012 RESID 17 (E): 0.433 -0.173 -0.023 0.335 -0.753 -0.019 RESID 18 (L): -2.380 -0.284 0.925 1.458 0.276 -0.622 RESID 19 (L): -2.232 -0.236 0.054 1.096 0.645 -0.070 RESID 20 (V): 0.006 0.329 -0.209 -1.441 0.512 -0.196 RESID 21 (G): 1.979 ----- -1.234 -0.952 ----- -0.231 RESID 22 (E): -2.257 0.063 0.096 -0.333 1.327 -0.212 RESID 23 (Y): -2.411 -0.213 -0.588 -0.033 -1.650 -0.045 RESID 24 (K): -1.200 -0.403 1.016 -0.202 -0.685 -0.003 RESID 25 (L): 2.143 0.060 1.618 0.572 -0.810 0.750 RESID 26 (H): 3.618 -0.066 0.574 0.333 -0.112 0.455 RESID 27 (K): 0.551 -0.273 0.958 2.009 0.285 0.180 RESID 28 (G): 4.559 ----- 0.694 0.221 ----- 1.309 RESID 29 (V): 0.643 0.271 -0.322 -0.423 0.164 0.068 RESID 30 (K): 1.428 -0.352 -0.589 1.679 0.868 0.569 RESID 31 (K): 0.312 0.087 -0.159 -0.334 -0.299 0.217 RESID 32 (N): -1.143 -0.002 0.699 1.065 -0.237 -0.170 RESID 33 (I): 0.714 -0.320 -0.450 1.735 0.501 0.769 RESID 34 (E): 1.757 -0.128 0.956 0.471 1.060 0.563 RESID 35 (D): 0.676 -0.158 0.168 1.128 -0.774 0.723 RESID 36 (L): 2.345 -0.150 -0.686 0.755 -0.443 0.549 RESID 37 (L): 0.113 -0.231 0.075 0.941 0.527 0.141 RESID 38 (K): -0.471 -0.013 0.652 0.122 0.272 -0.070 RESID 39 (E): 0.290 0.131 0.880 -0.407 0.506 0.129 RESID 40 (L): -1.725 -0.095 0.554 0.380 0.450 1.541 RESID 41 (K): 1.821 0.037 1.012 0.593 0.001 -0.216 RESID 42 (T): 5.486 -0.053 0.014 1.292 -0.880 0.253 RESID 43 (M): 2.918 -0.117 -1.314 0.753 1.057 1.195 RESID 44 (N): -0.416 0.021 -0.732 0.470 0.985 1.126 RESID 45 (A): -1.710 -0.019 1.322 0.650 -0.496 0.176 RESID 46 (A): -0.529 0.018 0.342 -0.157 -0.562 0.167 RESID 47 (L): 2.393 0.057 1.944 0.139 0.507 0.817 RESID 48 (I): 3.934 -0.027 0.511 -0.028 0.294 1.268 RESID 49 (K): 0.424 -0.084 0.826 -0.159 -0.287 0.030 RESID 50 (I): 4.019 -0.357 0.045 0.358 0.442 -0.556 RESID 51 (G): -0.590 ----- -0.631 0.022 ----- 0.129 RESID 52 (E): -0.394 0.124 -0.286 -1.423 0.061 -0.060 RESID 53 (V): 6.159 -0.030 ----- 1.906 1.863 0.118 RESID 54 (P): ----- -0.159 ----- -0.040 0.537 ----- RESID 55 (P): ----- -0.139 0.226 0.513 0.101 ----- RESID 56 (D): -4.758 0.009 -0.069 -0.515 -1.025 0.149 RESID 57 (Q): 0.781 -0.033 0.562 0.144 0.680 0.573 RESID 58 (L): 0.417 0.051 0.314 0.468 1.319 -0.025 RESID 59 (D): 0.422 -0.180 0.492 0.415 -0.311 0.879 RESID 60 (S): 0.747 -0.076 0.251 0.374 -0.527 0.138 RESID 61 (Q): 0.861 -0.032 0.752 0.101 -0.315 -0.019 RESID 62 (D): 2.716 0.105 0.097 -0.246 0.528 -0.266 RESID 63 (K): 2.426 -0.116 -0.255 0.725 0.356 0.148 RESID 64 (L): -0.442 0.063 1.090 -0.154 -0.116 0.191 RESID 65 (W): -1.323 0.084 0.330 0.693 -0.755 0.324 RESID 66 (A): 0.257 0.271 1.499 0.820 -0.168 0.318 RESID 67 (D): 0.370 0.178 0.521 -0.023 -0.735 0.280 RESID 68 (E): 3.529 -0.226 0.725 0.879 0.017 0.498 RESID 69 (V): 2.410 -0.359 -0.199 0.346 -0.296 1.241 RESID 70 (R): 2.344 -0.284 0.298 1.587 -0.290 -0.265 RESID 71 (E): -1.031 0.057 0.174 0.526 0.501 -0.496 RESID 72 (L): -0.833 0.006 0.475 0.318 -0.190 0.613 RESID 73 (S): 0.464 -0.160 -0.768 1.020 -0.874 0.612 RESID 74 (Y): 0.953 0.245 0.232 -0.906 -0.530 -0.585 RESID 75 (V): 1.414 0.064 1.513 0.556 0.803 -0.063 RESID 76 (I): 1.061 0.011 -0.774 1.511 0.054 1.310 RESID 77 (E): -0.041 -0.279 -1.115 0.993 0.311 0.052 RESID 78 (D): -2.676 0.009 -0.599 0.050 1.612 0.133 RESID 79 (A): -0.941 -0.073 1.460 -0.033 -0.067 -0.362 RESID 80 (V): 3.970 -0.241 -0.581 2.594 -0.151 1.103 RESID 81 (D): 0.480 0.101 1.641 0.546 -0.939 0.097 RESID 82 (K): 0.045 -0.019 0.019 0.587 0.779 0.503 RESID 83 (F): 0.874 -0.089 0.615 0.484 0.237 0.207 RESID 84 (L): -0.831 -0.190 0.823 0.832 1.225 0.578 RESID 85 (V): -4.203 0.225 0.181 -1.182 0.489 0.177 RESID 86 (R): 3.494 0.146 -1.594 -1.500 0.429 0.210 RESID 87 (V): 2.182 0.005 -1.495 -1.849 0.695 -0.090 RESID 88 (H): 2.204 0.210 -0.485 0.124 -0.232 -0.343 RESID 89 (G): 0.961 ----- -0.614 -0.552 ----- 0.044 RESID 90 (V): -2.565 -0.236 1.310 2.233 -2.004 0.598 RESID 91 (E): -1.865 0.050 ----- 0.577 0.651 0.003 RESID 92 (P): ----- -0.150 0.882 0.174 -0.073 ----- RESID 93 (D): -1.685 -0.268 ----- 0.523 -3.421 0.326 RESID 94 (D): 0.614 -0.003 -1.325 -1.624 -0.308 -0.425 RESID 95 (N): -0.335 0.154 -0.973 -2.183 0.793 -0.251 RESID 96 (T): 3.183 0.161 -0.769 -1.735 1.230 0.004 RESID 97 (N): 0.108 0.129 -0.131 -0.807 0.366 0.391 RESID 98 (G): 1.890 ----- 0.227 -0.263 ----- 0.459 RESID 99 (F): -1.429 0.163 ----- 0.853 -0.924 -0.243 RESID 100 (K): 0.691 ----- ----- ----- ----- -0.091 RESID 101 (G): 1.812 ----- 1.258 0.805 ----- 0.722 RESID 102 (L): -2.181 0.184 1.801 -0.112 -0.409 0.186 RESID 103 (M): 5.085 0.296 -0.143 0.875 0.100 0.433 RESID 104 (K): 1.730 -0.015 0.052 1.149 0.281 0.467 RESID 105 (R): -1.073 -0.061 0.384 -0.213 0.641 -0.332 RESID 106 (T): 4.601 0.066 0.201 2.295 -0.971 0.273 RESID 107 (T): 1.388 0.042 0.465 0.794 0.169 0.888 RESID 108 (K): 0.122 -0.066 -0.384 0.543 0.521 0.070 RESID 109 (L): -0.984 0.007 0.321 0.058 -0.116 0.114 RESID 110 (L): 1.280 0.127 -0.432 0.061 0.524 0.166 RESID 111 (K): -0.366 0.023 -1.115 -0.328 0.405 -0.101 RESID 112 (K): -3.876 0.134 -0.176 -0.249 0.741 -0.187 RESID 113 (V): -0.312 -0.164 0.056 -0.918 0.536 -0.298 RESID 114 (V): -0.827 0.071 -0.379 -1.901 0.507 -0.059 RESID 115 (D): 1.981 0.010 0.487 -0.473 -0.351 0.478 RESID 116 (K): 1.025 0.023 -0.724 -0.158 -0.197 0.137 RESID 117 (H): 2.895 -0.171 -0.303 -0.335 -1.885 -0.269 RESID 118 (G): 0.827 ----- -0.013 1.074 ----- 0.384 RESID 119 (I): -3.640 0.222 -1.626 0.152 1.671 0.074 DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 111 Average Difference: -0.406 +/- 2.171 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 124 Average Difference: -0.006 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 109 Average Difference: -0.116 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 115 Average Difference: -0.248 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 106 Average Difference: -0.085 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 111 Average Difference: -0.209 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.675 0.074 RESID 4 (N): C 175.260 175.260 175.698 -0.438 RESID 4 (N): CA 53.831 53.831 54.105 -0.274 RESID 4 (N): CB 38.681 38.681 38.597 0.084 RESID 5 (A): N 123.648 123.648 122.303 1.345 RESID 5 (A): HA 4.290 4.290 4.642 -0.352 RESID 5 (A): C 178.256 178.256 178.545 -0.289 RESID 5 (A): CA 53.081 53.081 51.904 1.177 RESID 5 (A): CB 19.025 19.025 18.889 0.136 RESID 5 (A): H 8.520 8.520 8.166 0.354 RESID 6 (G): N 107.044 107.044 107.983 -0.939 RESID 6 (G): C 174.961 174.961 175.524 -0.563 RESID 6 (G): CA 45.830 45.830 46.856 -1.026 RESID 6 (G): H 8.350 8.350 7.916 0.434 RESID 7 (A): N 123.366 123.366 123.385 -0.019 RESID 7 (A): HA 4.216 4.216 4.153 0.063 RESID 7 (A): C 179.006 179.006 178.788 0.218 RESID 7 (A): CA 53.703 53.703 54.384 -0.681 RESID 7 (A): CB 18.844 18.844 18.436 0.408 RESID 7 (A): H 8.078 8.078 8.152 -0.075 RESID 8 (I): N 117.376 117.376 118.649 -1.273 RESID 8 (I): HA 3.780 3.780 3.698 0.082 RESID 8 (I): C 177.032 177.032 178.169 -1.137 RESID 8 (I): CA 63.158 63.158 63.957 -0.799 RESID 8 (I): CB 36.289 36.289 38.073 -1.784 RESID 8 (I): H 7.943 7.943 7.381 0.562 RESID 9 (A): N 121.414 121.414 122.766 -1.352 RESID 9 (A): HA 3.933 3.933 4.024 -0.091 RESID 9 (A): C 180.515 180.515 179.044 1.471 RESID 9 (A): CA 55.098 55.098 54.760 0.339 RESID 9 (A): CB 18.161 18.161 18.151 0.010 RESID 9 (A): H 8.062 8.062 8.001 0.061 RESID 10 (K): N 114.594 114.594 118.912 -4.318 RESID 10 (K): HA 4.164 4.164 4.116 0.048 RESID 10 (K): C 178.099 178.099 178.086 0.013 RESID 10 (K): CA 57.840 57.840 58.397 -0.557 RESID 10 (K): CB 32.469 32.469 32.320 0.149 RESID 10 (K): H 7.554 7.554 7.757 -0.203 RESID 11 (L): N 119.662 119.662 118.471 1.191 RESID 11 (L): HA 4.078 4.078 4.140 -0.062 RESID 11 (L): C 177.930 177.930 177.936 -0.006 RESID 11 (L): CA 56.556 56.556 56.206 0.350 RESID 11 (L): CB 43.088 43.088 41.800 1.288 RESID 11 (L): H 7.814 7.814 7.399 0.415 RESID 12 (I): N 117.945 117.945 120.571 -2.626 RESID 12 (I): HA 3.692 3.692 3.900 -0.208 RESID 12 (I): CA 67.629 67.629 65.891 1.738 RESID 12 (I): CB 36.410 36.410 34.761 1.649 RESID 12 (I): H 7.426 7.426 7.473 -0.047 RESID 13 (P): HA 4.403 4.403 4.280 0.123 RESID 13 (P): C 179.030 179.030 178.564 0.466 RESID 13 (P): CA 65.244 65.244 65.020 0.224 RESID 13 (P): CB 30.809 30.809 31.143 -0.334 RESID 14 (K): N 117.855 117.855 119.315 -1.460 RESID 14 (K): HA 4.145 4.145 4.032 0.113 RESID 14 (K): C 178.565 178.565 179.723 -1.158 RESID 14 (K): CA 59.433 59.433 59.531 -0.098 RESID 14 (K): CB 32.925 32.925 32.129 0.796 RESID 14 (K): H 6.685 6.685 7.333 -0.648 RESID 15 (L): N 118.008 118.008 117.955 0.053 RESID 15 (L): HA 4.003 4.003 4.176 -0.173 RESID 15 (L): C 178.662 178.662 179.112 -0.450 RESID 15 (L): CA 57.712 57.712 57.182 0.530 RESID 15 (L): CB 41.999 41.999 41.805 0.194 RESID 15 (L): H 8.148 8.148 7.692 0.456 RESID 16 (G): N 103.895 103.895 106.626 -2.731 RESID 16 (G): C 176.838 176.838 175.144 1.694 RESID 16 (G): CA 47.365 47.365 46.617 0.748 RESID 16 (G): H 8.104 8.104 7.837 0.267 RESID 17 (E): N 121.655 121.655 121.451 0.204 RESID 17 (E): HA 4.133 4.133 4.121 0.012 RESID 17 (E): C 179.007 179.007 178.133 0.874 RESID 17 (E): CA 58.811 58.811 59.104 -0.293 RESID 17 (E): CB 29.133 29.133 29.596 -0.463 RESID 17 (E): H 7.817 7.817 7.527 0.289 RESID 18 (L): N 117.834 117.834 117.326 0.508 RESID 18 (L): HA 4.118 4.118 4.326 -0.208 RESID 18 (L): C 177.658 177.658 177.990 -0.332 RESID 18 (L): CA 57.029 57.029 55.863 1.166 RESID 18 (L): CB 41.670 41.670 41.875 -0.205 RESID 18 (L): H 7.389 7.389 7.531 -0.142 RESID 19 (L): N 113.694 113.694 118.185 -4.491 RESID 19 (L): HA 4.162 4.162 4.434 -0.272 RESID 19 (L): C 178.123 178.123 178.961 -0.838 RESID 19 (L): CA 55.852 55.852 55.661 0.191 RESID 19 (L): CB 42.220 42.220 41.940 0.280 RESID 19 (L): H 7.269 7.269 7.686 -0.417 RESID 20 (V): N 112.778 112.778 115.471 -2.693 RESID 20 (V): HA 4.443 4.443 4.082 0.361 RESID 20 (V): C 177.021 177.021 176.610 0.411 RESID 20 (V): CA 61.855 61.855 64.186 -2.332 RESID 20 (V): CB 32.778 32.778 32.125 0.653 RESID 20 (V): H 7.356 7.356 7.653 -0.297 RESID 21 (G): N 108.962 108.962 108.490 0.472 RESID 21 (G): C 173.813 173.813 173.656 0.157 RESID 21 (G): CA 45.046 45.046 44.738 0.308 RESID 21 (G): H 7.925 7.925 8.308 -0.383 RESID 22 (E): N 120.607 120.607 120.917 -0.310 RESID 22 (E): HA 4.278 4.278 4.513 -0.235 RESID 22 (E): C 175.869 175.869 175.352 0.517 RESID 22 (E): CA 56.030 56.030 55.248 0.782 RESID 22 (E): CB 28.681 28.681 29.300 -0.619 RESID 22 (E): H 8.300 8.300 8.395 -0.095 RESID 23 (Y): N 120.738 120.738 120.173 0.565 RESID 23 (Y): HA 4.557 4.557 5.005 -0.448 RESID 23 (Y): C 175.264 175.264 174.307 0.957 RESID 23 (Y): CA 57.561 57.561 56.536 1.025 RESID 23 (Y): CB 39.246 39.246 39.317 -0.071 RESID 23 (Y): H 7.756 7.756 7.437 0.319 RESID 24 (K): N 122.095 122.095 121.222 0.873 RESID 24 (K): HA 4.183 4.183 4.589 -0.406 RESID 24 (K): C 175.742 175.742 174.804 0.938 RESID 24 (K): CA 56.118 56.118 56.185 -0.067 RESID 24 (K): CB 30.719 30.719 30.178 0.541 RESID 24 (K): H 8.692 8.692 8.492 0.200 RESID 25 (L): N 121.123 121.123 118.987 2.136 RESID 25 (L): HA 4.492 4.492 4.598 -0.106 RESID 25 (L): C 177.487 177.487 175.859 1.628 RESID 25 (L): CA 54.334 54.334 53.765 0.569 RESID 25 (L): CB 43.758 43.758 44.716 -0.958 RESID 25 (L): H 8.088 8.088 7.670 0.418 RESID 26 (H): N 122.993 122.993 119.225 3.768 RESID 26 (H): HA 4.501 4.501 4.644 -0.143 RESID 26 (H): C 176.716 176.716 176.087 0.629 RESID 26 (H): CA 57.197 57.197 56.599 0.598 RESID 26 (H): CB 31.357 31.357 30.945 0.412 RESID 26 (H): H 8.882 8.882 8.496 0.386 RESID 27 (K): N 124.894 124.894 124.190 0.704 RESID 27 (K): HA 3.948 3.948 4.177 -0.229 RESID 27 (K): C 178.873 178.873 178.588 0.285 RESID 27 (K): CA 60.011 60.011 58.814 1.197 RESID 27 (K): CB 32.442 32.442 32.430 0.012 RESID 27 (K): H 8.699 8.699 7.988 0.711 RESID 28 (G): N 111.258 111.258 107.632 3.626 RESID 28 (G): C 176.131 176.131 176.079 0.052 RESID 28 (G): CA 46.490 46.490 47.052 -0.562 RESID 28 (G): H 9.814 9.814 7.836 1.978 RESID 29 (V): N 122.719 122.719 122.357 0.362 RESID 29 (V): HA 3.892 3.892 3.607 0.285 RESID 29 (V): C 177.628 177.628 177.691 -0.063 RESID 29 (V): CA 65.520 65.520 65.440 0.080 RESID 29 (V): CB 31.742 31.742 31.050 0.692 RESID 29 (V): H 7.431 7.431 7.455 -0.024 RESID 30 (K): N 119.791 119.791 119.616 0.175 RESID 30 (K): HA 3.635 3.635 3.984 -0.349 RESID 30 (K): C 177.666 177.666 179.058 -1.392 RESID 30 (K): CA 61.024 61.024 60.141 0.883 RESID 30 (K): CB 32.405 32.405 31.881 0.524 RESID 30 (K): H 8.255 8.255 8.171 0.084 RESID 31 (K): N 117.918 117.918 117.863 0.055 RESID 31 (K): HA 4.116 4.116 4.245 -0.129 RESID 31 (K): C 177.784 177.784 178.972 -1.188 RESID 31 (K): CA 58.703 58.703 59.456 -0.753 RESID 31 (K): CB 31.845 31.845 32.262 -0.417 RESID 31 (K): H 7.689 7.689 7.995 -0.306 RESID 32 (N): N 116.347 116.347 117.659 -1.312 RESID 32 (N): HA 4.520 4.520 4.434 0.086 RESID 32 (N): C 177.764 177.764 177.429 0.335 RESID 32 (N): CA 56.315 56.315 55.827 0.488 RESID 32 (N): CB 38.632 38.632 38.672 -0.040 RESID 32 (N): H 7.556 7.556 7.736 -0.180 RESID 33 (I): N 120.592 120.592 120.193 0.399 RESID 33 (I): HA 3.282 3.282 3.792 -0.510 RESID 33 (I): C 177.074 177.074 177.640 -0.566 RESID 33 (I): CA 65.888 65.888 63.608 2.280 RESID 33 (I): CB 37.178 37.178 37.132 0.046 RESID 33 (I): H 8.236 8.236 8.270 -0.034 RESID 34 (E): N 120.595 120.595 119.921 0.674 RESID 34 (E): HA 3.788 3.788 3.843 -0.055 RESID 34 (E): C 179.739 179.739 178.388 1.351 RESID 34 (E): CA 60.239 60.239 59.720 0.519 RESID 34 (E): CB 29.845 29.845 29.000 0.845 RESID 34 (E): H 8.551 8.551 8.757 -0.206 RESID 35 (D): N 120.600 120.600 120.205 0.395 RESID 35 (D): HA 4.412 4.412 4.476 -0.064 RESID 35 (D): C 178.681 178.681 178.544 0.137 RESID 35 (D): CA 57.462 57.462 56.900 0.562 RESID 35 (D): CB 39.750 39.750 40.605 -0.855 RESID 35 (D): H 8.670 8.670 7.730 0.940 RESID 36 (L): N 123.004 123.004 119.852 3.152 RESID 36 (L): HA 4.095 4.095 4.050 0.045 RESID 36 (L): C 178.035 178.035 178.757 -0.722 RESID 36 (L): CA 58.028 58.028 57.595 0.433 RESID 36 (L): CB 41.876 41.876 41.877 -0.001 RESID 36 (L): H 8.166 8.166 7.647 0.519 RESID 37 (L): N 120.178 120.178 119.901 0.277 RESID 37 (L): HA 3.856 3.856 4.074 -0.218 RESID 37 (L): C 178.128 178.128 178.145 -0.017 RESID 37 (L): CA 58.675 58.675 57.627 1.048 RESID 37 (L): CB 42.155 42.155 41.495 0.660 RESID 37 (L): H 8.736 8.736 7.741 0.995 RESID 38 (K): N 118.110 118.110 119.212 -1.102 RESID 38 (K): HA 3.933 3.933 3.904 0.029 RESID 38 (K): C 179.533 179.533 179.183 0.350 RESID 38 (K): CA 60.273 60.273 60.103 0.170 RESID 38 (K): CB 32.277 32.277 32.001 0.276 RESID 38 (K): H 7.770 7.770 7.919 -0.149 RESID 39 (E): N 119.265 119.265 118.147 1.118 RESID 39 (E): HA 4.302 4.302 4.178 0.124 RESID 39 (E): C 179.720 179.720 179.072 0.648 RESID 39 (E): CA 58.758 58.758 58.549 0.209 RESID 39 (E): CB 29.590 29.590 29.510 0.080 RESID 39 (E): H 7.709 7.709 7.597 0.112 RESID 40 (L): N 119.007 119.007 120.835 -1.828 RESID 40 (L): HA 4.050 4.050 4.105 -0.055 RESID 40 (L): C 179.690 179.690 178.993 0.697 RESID 40 (L): CA 57.651 57.651 57.002 0.649 RESID 40 (L): CB 41.685 41.685 40.977 0.708 RESID 40 (L): H 8.851 8.851 7.998 0.853 RESID 41 (K): N 120.500 120.500 119.496 1.004 RESID 41 (K): HA 3.952 3.952 4.041 -0.089 RESID 41 (K): C 180.223 180.223 179.183 1.040 RESID 41 (K): CA 60.891 60.891 59.592 1.299 RESID 41 (K): CB 32.067 32.067 31.950 0.117 RESID 41 (K): H 8.482 8.482 8.170 0.312 RESID 42 (T): N 119.555 119.555 114.948 4.607 RESID 42 (T): HA 4.000 4.000 4.128 -0.128 RESID 42 (T): C 176.633 176.633 176.739 -0.106 RESID 42 (T): CA 66.574 66.574 65.040 1.534 RESID 42 (T): CB 67.924 67.924 68.693 -0.769 RESID 42 (T): H 7.863 7.863 7.474 0.389 RESID 43 (M): N 122.839 122.839 120.190 2.649 RESID 43 (M): HA 4.022 4.022 4.062 -0.040 RESID 43 (M): C 177.290 177.290 177.945 -0.655 RESID 43 (M): CA 59.731 59.731 59.281 0.450 RESID 43 (M): CB 33.610 33.610 31.606 2.004 RESID 43 (M): H 8.714 8.714 7.933 0.781 RESID 44 (N): N 118.049 118.049 117.289 0.760 RESID 44 (N): HA 4.374 4.374 4.310 0.064 RESID 44 (N): C 176.297 176.297 177.349 -1.052 RESID 44 (N): CA 56.894 56.894 56.411 0.483 RESID 44 (N): CB 39.406 39.406 38.807 0.599 RESID 44 (N): H 8.988 8.988 7.740 1.248 RESID 45 (A): N 119.260 119.260 121.759 -2.499 RESID 45 (A): HA 4.066 4.066 4.170 -0.104 RESID 45 (A): C 180.476 180.476 179.074 1.402 RESID 45 (A): CA 55.268 55.268 54.405 0.863 RESID 45 (A): CB 17.688 17.688 18.270 -0.582 RESID 45 (A): H 7.675 7.675 7.328 0.347 RESID 46 (A): N 121.126 121.126 122.669 -1.543 RESID 46 (A): HA 4.116 4.116 4.018 0.098 RESID 46 (A): C 179.314 179.314 179.141 0.173 RESID 46 (A): CA 54.986 54.986 55.370 -0.384 RESID 46 (A): CB 18.222 18.222 18.566 -0.344 RESID 46 (A): H 7.872 7.872 7.700 0.172 RESID 47 (L): N 119.328 119.328 116.315 3.013 RESID 47 (L): HA 4.191 4.191 3.970 0.221 RESID 47 (L): C 180.403 180.403 178.521 1.882 RESID 47 (L): CA 58.046 58.046 57.984 0.062 RESID 47 (L): CB 41.950 41.950 41.357 0.593 RESID 47 (L): H 8.529 8.529 7.559 0.970 RESID 48 (I): N 121.653 121.653 118.193 3.460 RESID 48 (I): HA 3.702 3.702 3.708 -0.006 RESID 48 (I): C 178.730 178.730 177.650 1.080 RESID 48 (I): CA 64.910 64.910 64.329 0.581 RESID 48 (I): CB 37.912 37.912 37.728 0.184 RESID 48 (I): H 8.386 8.386 7.094 1.292 RESID 49 (K): N 119.896 119.896 119.329 0.567 RESID 49 (K): HA 4.043 4.043 4.173 -0.130 RESID 49 (K): C 179.999 179.999 179.182 0.817 RESID 49 (K): CA 59.057 59.057 59.189 -0.132 RESID 49 (K): CB 31.961 31.961 32.775 -0.814 RESID 49 (K): H 7.456 7.456 7.661 -0.205 RESID 50 (I): N 119.964 119.964 114.568 5.396 RESID 50 (I): HA 3.736 3.736 4.222 -0.486 RESID 50 (I): C 177.960 177.960 177.155 0.805 RESID 50 (I): CA 64.349 64.349 63.558 0.791 RESID 50 (I): CB 38.132 38.132 37.963 0.169 RESID 50 (I): H 8.154 8.154 8.520 -0.366 RESID 51 (G): N 106.709 106.709 106.241 0.468 RESID 51 (G): C 174.461 174.461 174.340 0.121 RESID 51 (G): CA 45.909 45.909 44.787 1.122 RESID 51 (G): H 7.932 7.932 7.653 0.279 RESID 52 (E): N 118.736 118.736 120.125 -1.389 RESID 52 (E): HA 4.320 4.320 4.424 -0.104 RESID 52 (E): C 176.789 176.789 176.522 0.267 RESID 52 (E): CA 56.274 56.274 56.809 -0.534 RESID 52 (E): CB 30.112 30.112 30.697 -0.585 RESID 52 (E): H 7.597 7.597 7.758 -0.161 RESID 53 (V): N 122.982 122.982 117.874 5.108 RESID 53 (V): HA 4.261 4.261 4.482 -0.221 RESID 53 (V): CA 60.385 60.385 58.697 1.688 RESID 53 (V): CB 32.822 32.822 32.090 0.732 RESID 53 (V): H 7.511 7.511 7.505 0.006 RESID 54 (P): HA 4.645 4.645 4.704 -0.059 RESID 54 (P): CA 61.578 61.578 61.559 0.020 RESID 54 (P): CB 31.535 31.535 30.697 0.838 RESID 55 (P): HA 4.191 4.191 4.337 -0.146 RESID 55 (P): C 178.258 178.258 178.047 0.211 RESID 55 (P): CA 65.428 65.428 64.776 0.652 RESID 55 (P): CB 31.846 31.846 31.729 0.117 RESID 56 (D): N 114.117 114.117 119.712 -5.595 RESID 56 (D): HA 4.491 4.491 4.461 0.030 RESID 56 (D): C 176.696 176.696 176.911 -0.215 RESID 56 (D): CA 55.138 55.138 56.299 -1.161 RESID 56 (D): CB 39.726 39.726 40.647 -0.921 RESID 56 (D): H 8.489 8.489 8.793 -0.304 RESID 57 (Q): N 117.641 117.641 114.998 2.643 RESID 57 (Q): HA 4.374 4.374 4.484 -0.110 RESID 57 (Q): C 175.765 175.765 175.488 0.277 RESID 57 (Q): CA 55.290 55.290 55.017 0.273 RESID 57 (Q): CB 29.646 29.646 29.430 0.216 RESID 57 (Q): H 8.206 8.206 7.690 0.516 RESID 58 (L): N 122.141 122.141 123.049 -0.908 RESID 58 (L): HA 4.450 4.450 4.409 0.041 RESID 58 (L): C 176.849 176.849 176.185 0.664 RESID 58 (L): CA 54.995 54.995 54.370 0.625 RESID 58 (L): CB 43.231 43.231 42.644 0.587 RESID 58 (L): H 7.152 7.152 7.531 -0.379 RESID 59 (D): N 125.643 125.643 121.038 4.605 RESID 59 (D): HA 4.719 4.719 4.827 -0.108 RESID 59 (D): C 177.249 177.249 177.126 0.123 RESID 59 (D): CA 53.403 53.403 52.852 0.551 RESID 59 (D): CB 42.232 42.232 44.022 -1.790 RESID 59 (D): H 9.312 9.312 8.495 0.817 RESID 60 (S): N 116.550 116.550 116.856 -0.306 RESID 60 (S): HA 4.124 4.124 4.228 -0.104 RESID 60 (S): C 176.840 176.840 176.152 0.688 RESID 60 (S): CA 61.722 61.722 61.206 0.516 RESID 60 (S): CB 62.815 62.815 63.427 -0.612 RESID 60 (S): H 8.647 8.647 8.627 0.020 RESID 61 (Q): N 121.394 121.394 120.818 0.576 RESID 61 (Q): HA 4.131 4.131 4.144 -0.013 RESID 61 (Q): C 178.629 178.629 177.602 1.027 RESID 61 (Q): CA 58.753 58.753 58.683 0.070 RESID 61 (Q): CB 28.253 28.253 28.577 -0.324 RESID 61 (Q): H 8.453 8.453 8.404 0.049 RESID 62 (D): N 122.187 122.187 117.966 4.221 RESID 62 (D): HA 4.619 4.619 4.434 0.185 RESID 62 (D): C 178.318 178.318 178.301 0.017 RESID 62 (D): CA 57.462 57.462 57.914 -0.452 RESID 62 (D): CB 41.036 41.036 40.227 0.809 RESID 62 (D): H 8.311 8.311 8.687 -0.376 RESID 63 (K): N 120.325 120.325 118.589 1.736 RESID 63 (K): HA 4.009 4.009 4.174 -0.165 RESID 63 (K): C 178.765 178.765 178.917 -0.152 RESID 63 (K): CA 59.753 59.753 58.345 1.408 RESID 63 (K): CB 32.453 32.453 32.087 0.366 RESID 63 (K): H 7.923 7.923 7.645 0.278 RESID 64 (L): N 119.491 119.491 119.767 -0.276 RESID 64 (L): HA 4.226 4.226 4.131 0.095 RESID 64 (L): C 179.526 179.526 178.813 0.713 RESID 64 (L): CA 57.798 57.798 57.925 -0.127 RESID 64 (L): CB 41.775 41.775 41.793 -0.018 RESID 64 (L): H 7.820 7.820 7.720 0.100 RESID 65 (W): N 120.674 120.674 121.521 -0.847 RESID 65 (W): HA 4.308 4.308 4.283 0.025 RESID 65 (W): C 177.379 177.379 177.339 0.040 RESID 65 (W): CA 61.802 61.802 60.942 0.860 RESID 65 (W): CB 28.411 28.411 29.210 -0.800 RESID 65 (W): H 8.196 8.196 7.672 0.524 RESID 66 (A): N 120.606 120.606 120.298 0.308 RESID 66 (A): HA 3.709 3.709 3.469 0.240 RESID 66 (A): C 180.376 180.376 179.522 0.854 RESID 66 (A): CA 55.564 55.564 54.743 0.821 RESID 66 (A): CB 17.654 17.654 17.943 -0.289 RESID 66 (A): H 8.305 8.305 7.716 0.589 RESID 67 (D): N 119.175 119.175 118.283 0.892 RESID 67 (D): HA 4.450 4.450 4.331 0.119 RESID 67 (D): C 178.757 178.757 177.812 0.945 RESID 67 (D): CA 57.492 57.492 56.640 0.852 RESID 67 (D): CB 40.154 40.154 40.861 -0.707 RESID 67 (D): H 7.945 7.945 7.675 0.270 RESID 68 (E): N 122.322 122.322 119.359 2.963 RESID 68 (E): HA 4.015 4.015 4.245 -0.230 RESID 68 (E): C 180.055 180.055 179.034 1.021 RESID 68 (E): CA 60.110 60.110 59.266 0.844 RESID 68 (E): CB 29.647 29.647 29.415 0.233 RESID 68 (E): H 8.168 8.168 7.509 0.659 RESID 69 (V): N 122.135 122.135 117.520 4.615 RESID 69 (V): HA 3.252 3.252 3.623 -0.371 RESID 69 (V): C 177.736 177.736 178.144 -0.408 RESID 69 (V): CA 66.539 66.539 65.867 0.672 RESID 69 (V): CB 31.242 31.242 31.195 0.047 RESID 69 (V): H 8.424 8.424 7.151 1.273 RESID 70 (R): N 121.373 121.373 119.518 1.855 RESID 70 (R): HA 3.692 3.692 3.895 -0.203 RESID 70 (R): C 179.117 179.117 178.690 0.427 RESID 70 (R): CA 60.165 60.165 58.922 1.243 RESID 70 (R): CB 29.654 29.654 29.815 -0.161 RESID 70 (R): H 7.916 7.916 7.286 0.630 RESID 71 (E): N 119.075 119.075 120.367 -1.292 RESID 71 (E): HA 4.063 4.063 3.682 0.381 RESID 71 (E): C 179.119 179.119 178.704 0.415 RESID 71 (E): CA 59.687 59.687 58.937 0.750 RESID 71 (E): CB 29.270 29.270 28.884 0.386 RESID 71 (E): H 8.031 8.031 8.538 -0.507 RESID 72 (L): N 120.503 120.503 120.955 -0.452 RESID 72 (L): HA 4.057 4.057 4.042 0.015 RESID 72 (L): C 178.734 178.734 178.497 0.237 RESID 72 (L): CA 57.422 57.422 57.004 0.418 RESID 72 (L): CB 41.408 41.408 41.828 -0.420 RESID 72 (L): H 8.175 8.175 7.545 0.630 RESID 73 (S): N 115.243 115.243 115.631 -0.388 RESID 73 (S): HA 3.824 3.824 4.008 -0.184 RESID 73 (S): C 175.697 175.697 176.418 -0.721 RESID 73 (S): CA 62.384 62.384 61.039 1.345 RESID 73 (S): CB 62.093 62.093 62.705 -0.612 RESID 73 (S): H 8.411 8.411 7.895 0.516 RESID 74 (Y): N 121.342 121.342 120.289 1.053 RESID 74 (Y): HA 4.491 4.491 4.610 -0.119 RESID 74 (Y): C 178.747 178.747 177.917 0.830 RESID 74 (Y): CA 60.435 60.435 59.477 0.958 RESID 74 (Y): CB 37.507 37.507 37.914 -0.407 RESID 74 (Y): H 7.314 7.314 7.326 -0.012 RESID 75 (V): N 120.779 120.779 117.456 3.323 RESID 75 (V): HA 3.861 3.861 3.771 0.090 RESID 75 (V): C 179.788 179.788 178.061 1.727 RESID 75 (V): CA 66.048 66.048 65.449 0.599 RESID 75 (V): CB 31.714 31.714 31.543 0.171 RESID 75 (V): H 7.740 7.740 7.800 -0.060 RESID 76 (I): N 120.598 120.598 120.360 0.238 RESID 76 (I): HA 3.700 3.700 3.656 0.044 RESID 76 (I): C 177.066 177.066 178.058 -0.992 RESID 76 (I): CA 65.919 65.919 65.071 0.848 RESID 76 (I): CB 37.385 37.385 37.193 0.192 RESID 76 (I): H 8.584 8.584 7.379 1.205 RESID 77 (E): N 120.468 120.468 120.147 0.321 RESID 77 (E): HA 3.649 3.649 3.990 -0.341 RESID 77 (E): C 177.502 177.502 178.494 -0.992 RESID 77 (E): CA 60.862 60.862 60.104 0.758 RESID 77 (E): CB 29.352 29.352 28.798 0.554 RESID 77 (E): H 8.445 8.445 8.204 0.241 RESID 78 (D): N 117.382 117.382 119.707 -2.325 RESID 78 (D): HA 4.391 4.391 4.418 -0.027 RESID 78 (D): C 177.382 177.382 178.093 -0.711 RESID 78 (D): CA 57.495 57.495 56.916 0.579 RESID 78 (D): CB 41.935 41.935 40.107 1.828 RESID 78 (D): H 7.885 7.885 8.097 -0.212 RESID 79 (A): N 120.171 120.171 122.003 -1.832 RESID 79 (A): HA 4.050 4.050 4.136 -0.086 RESID 79 (A): C 181.193 181.193 179.544 1.649 RESID 79 (A): CA 55.055 55.055 54.973 0.082 RESID 79 (A): CB 18.420 18.420 18.346 0.073 RESID 79 (A): H 7.754 7.754 7.972 -0.218 RESID 80 (V): N 119.541 119.541 118.175 1.366 RESID 80 (V): HA 3.677 3.677 3.990 -0.313 RESID 80 (V): C 177.096 177.096 177.484 -0.388 RESID 80 (V): CA 67.084 67.084 64.146 2.938 RESID 80 (V): CB 31.443 31.443 31.795 -0.352 RESID 80 (V): H 8.635 8.635 7.666 0.969 RESID 81 (D): N 121.140 121.140 121.321 -0.181 RESID 81 (D): HA 4.469 4.469 4.385 0.084 RESID 81 (D): C 179.569 179.569 178.857 0.712 RESID 81 (D): CA 57.929 57.929 57.335 0.594 RESID 81 (D): CB 39.935 39.935 40.805 -0.870 RESID 81 (D): H 8.575 8.575 8.211 0.364 RESID 82 (K): N 118.159 118.159 119.139 -0.980 RESID 82 (K): HA 4.021 4.021 4.053 -0.032 RESID 82 (K): C 178.890 178.890 179.133 -0.243 RESID 82 (K): CA 59.067 59.067 58.729 0.338 RESID 82 (K): CB 32.587 32.587 31.942 0.645 RESID 82 (K): H 8.079 8.079 7.623 0.456 RESID 83 (F): N 120.900 120.900 120.054 0.846 RESID 83 (F): HA 4.276 4.276 4.384 -0.108 RESID 83 (F): C 177.269 177.269 176.856 0.413 RESID 83 (F): CA 60.943 60.943 60.351 0.592 RESID 83 (F): CB 39.747 39.747 39.359 0.388 RESID 83 (F): H 8.015 8.015 8.287 -0.272 RESID 84 (L): N 118.209 118.209 118.839 -0.630 RESID 84 (L): HA 3.942 3.942 4.104 -0.162 RESID 84 (L): C 178.774 178.774 177.957 0.817 RESID 84 (L): CA 57.170 57.170 56.222 0.947 RESID 84 (L): CB 42.193 42.193 41.127 1.066 RESID 84 (L): H 8.338 8.338 7.851 0.487 RESID 85 (V): N 116.078 116.078 120.189 -4.111 RESID 85 (V): HA 3.991 3.991 3.619 0.372 RESID 85 (V): C 177.252 177.252 177.305 -0.053 RESID 85 (V): CA 64.180 64.180 65.792 -1.612 RESID 85 (V): CB 31.890 31.890 31.785 0.105 RESID 85 (V): H 7.447 7.447 7.309 0.138 RESID 86 (R): N 120.842 120.842 117.782 3.060 RESID 86 (R): HA 4.227 4.227 4.012 0.215 RESID 86 (R): C 177.520 177.520 178.963 -1.443 RESID 86 (R): CA 57.059 57.059 59.267 -2.208 RESID 86 (R): CB 30.263 30.263 30.290 -0.027 RESID 86 (R): H 7.598 7.598 7.368 0.230 RESID 87 (V): N 119.293 119.293 117.345 1.948 RESID 87 (V): HA 3.825 3.825 3.799 0.026 RESID 87 (V): C 176.121 176.121 176.891 -0.770 RESID 87 (V): CA 63.438 63.438 65.209 -1.771 RESID 87 (V): CB 31.772 31.772 30.856 0.916 RESID 87 (V): H 7.994 7.994 8.032 -0.038 RESID 88 (H): N 120.016 120.016 116.797 3.219 RESID 88 (H): HA 4.637 4.637 4.673 -0.036 RESID 88 (H): C 175.639 175.639 175.483 0.156 RESID 88 (H): CA 56.351 56.351 55.707 0.644 RESID 88 (H): CB 29.681 29.681 30.690 -1.009 RESID 88 (H): H 7.969 7.969 8.232 -0.263 RESID 89 (G): N 109.587 109.587 108.906 0.681 RESID 89 (G): C 173.730 173.730 174.829 -1.099 RESID 89 (G): CA 45.169 45.169 46.028 -0.859 RESID 89 (G): H 8.083 8.083 7.703 0.380 RESID 90 (V): N 118.224 118.224 118.141 0.083 RESID 90 (V): HA 4.138 4.138 3.927 0.211 RESID 90 (V): C 176.018 176.018 175.957 0.061 RESID 90 (V): CA 62.425 62.425 63.270 -0.846 RESID 90 (V): CB 32.616 32.616 32.617 -0.001 RESID 90 (V): H 7.944 7.944 7.477 0.467 RESID 91 (E): N 124.313 124.313 124.042 0.271 RESID 91 (E): HA 4.606 4.606 4.652 -0.046 RESID 91 (E): CA 54.176 54.176 53.714 0.462 RESID 91 (E): CB 29.760 29.760 29.955 -0.195 RESID 91 (E): H 8.423 8.423 8.317 0.106 RESID 92 (P): HA 4.337 4.337 4.461 -0.124 RESID 92 (P): C 176.504 176.504 175.641 0.863 RESID 92 (P): CA 63.372 63.372 63.276 0.096 RESID 92 (P): CB 32.167 32.167 32.234 -0.067 RESID 93 (D): N 120.275 120.275 122.390 -2.115 RESID 93 (D): HA 4.572 4.572 4.664 -0.092 RESID 93 (D): CA 53.970 53.970 53.983 -0.013 RESID 93 (D): CB 41.515 41.515 43.725 -2.210 RESID 93 (D): H 8.286 8.286 8.184 0.102 RESID 94 (D): N 121.181 121.181 121.007 0.174 RESID 94 (D): HA 4.565 4.565 4.755 -0.190 RESID 94 (D): C 176.474 176.474 176.975 -0.501 RESID 94 (D): CA 54.373 54.373 54.422 -0.049 RESID 94 (D): CB 41.225 41.225 41.621 -0.396 RESID 94 (D): H 8.259 8.259 8.542 -0.283 RESID 95 (N): N 118.728 118.728 118.717 0.011 RESID 95 (N): HA 4.694 4.694 4.540 0.154 RESID 95 (N): C 176.272 176.272 177.354 -1.082 RESID 95 (N): CA 53.986 53.986 55.700 -1.714 RESID 95 (N): CB 38.729 38.729 38.733 -0.003 RESID 95 (N): H 8.474 8.474 8.595 -0.121 RESID 96 (T): N 113.868 113.868 115.493 -1.625 RESID 96 (T): HA 4.220 4.220 4.071 0.149 RESID 96 (T): C 175.107 175.107 176.059 -0.952 RESID 96 (T): CA 63.200 63.200 65.749 -2.549 RESID 96 (T): CB 69.475 69.475 68.273 1.202 RESID 96 (T): H 8.263 8.263 8.547 -0.284 RESID 97 (N): N 119.954 119.954 118.616 1.338 RESID 97 (N): HA 4.616 4.616 4.526 0.090 RESID 97 (N): C 176.275 176.275 176.385 -0.110 RESID 97 (N): CA 53.956 53.956 54.201 -0.245 RESID 97 (N): CB 38.692 38.692 38.441 0.251 RESID 97 (N): H 8.431 8.431 7.434 0.998 RESID 98 (G): N 108.847 108.847 107.066 1.781 RESID 98 (G): C 175.533 175.533 175.126 0.407 RESID 98 (G): CA 46.011 46.011 46.037 -0.026 RESID 98 (G): H 8.338 8.338 8.108 0.230 RESID 99 (F): N 118.492 118.492 120.489 -1.997 RESID 99 (F): HA 4.248 4.248 4.024 0.224 RESID 99 (F): CA 60.959 60.959 60.929 0.030 RESID 99 (F): CB 38.159 38.159 39.146 -0.987 RESID 99 (F): H 8.370 8.370 8.697 -0.327 RESID 100 (K): N 120.987 120.987 119.491 1.496 RESID 100 (K): H 8.256 8.256 8.526 -0.270 RESID 101 (G): N 108.186 108.186 106.637 1.549 RESID 101 (G): C 177.075 177.075 176.147 0.928 RESID 101 (G): CA 46.902 46.902 46.237 0.665 RESID 101 (G): H 8.300 8.300 7.746 0.554 RESID 102 (L): N 121.439 121.439 123.778 -2.339 RESID 102 (L): HA 4.097 4.097 4.044 0.053 RESID 102 (L): C 179.836 179.836 178.191 1.645 RESID 102 (L): CA 57.358 57.358 58.019 -0.661 RESID 102 (L): CB 41.770 41.770 41.674 0.096 RESID 102 (L): H 7.777 7.777 8.147 -0.370 RESID 103 (M): N 122.290 122.290 117.301 4.989 RESID 103 (M): HA 4.220 4.220 3.848 0.372 RESID 103 (M): C 177.739 177.739 178.161 -0.422 RESID 103 (M): CA 58.739 58.739 58.840 -0.102 RESID 103 (M): CB 31.895 31.895 31.629 0.266 RESID 103 (M): H 8.409 8.409 8.053 0.356 RESID 104 (K): N 119.750 119.750 118.644 1.106 RESID 104 (K): HA 4.067 4.067 3.988 0.079 RESID 104 (K): C 179.301 179.301 178.865 0.436 RESID 104 (K): CA 59.764 59.764 58.876 0.888 RESID 104 (K): CB 32.047 32.047 31.739 0.308 RESID 104 (K): H 7.916 7.916 7.516 0.400 RESID 105 (R): N 117.967 117.967 118.357 -0.390 RESID 105 (R): HA 4.026 4.026 3.987 0.039 RESID 105 (R): C 178.777 178.777 178.517 0.260 RESID 105 (R): CA 59.364 59.364 59.781 -0.417 RESID 105 (R): CB 30.997 30.997 30.228 0.769 RESID 105 (R): H 7.719 7.719 8.041 -0.322 RESID 106 (T): N 117.211 117.211 111.046 6.165 RESID 106 (T): HA 4.301 4.301 4.162 0.139 RESID 106 (T): C 176.254 176.254 176.427 -0.173 RESID 106 (T): CA 67.860 67.860 65.608 2.252 RESID 106 (T): CB 67.860 67.860 68.710 -0.850 RESID 106 (T): H 8.152 8.152 7.454 0.698 RESID 107 (T): N 117.939 117.939 118.353 -0.414 RESID 107 (T): HA 3.971 3.971 3.916 0.056 RESID 107 (T): C 176.780 176.780 176.106 0.674 RESID 107 (T): CA 66.822 66.822 67.320 -0.498 RESID 107 (T): CB 68.818 68.818 68.475 0.343 RESID 107 (T): H 8.651 8.651 7.508 1.143 RESID 108 (K): N 120.867 120.867 121.416 -0.549 RESID 108 (K): HA 4.022 4.022 4.054 -0.032 RESID 108 (K): C 179.045 179.045 179.308 -0.263 RESID 108 (K): CA 59.834 59.834 59.130 0.704 RESID 108 (K): CB 32.473 32.473 32.113 0.360 RESID 108 (K): H 7.694 7.694 8.057 -0.363 RESID 109 (L): N 119.472 119.472 119.774 -0.302 RESID 109 (L): HA 4.321 4.321 4.345 -0.024 RESID 109 (L): C 179.974 179.974 179.149 0.825 RESID 109 (L): CA 57.593 57.593 57.653 -0.060 RESID 109 (L): CB 41.860 41.860 42.100 -0.240 RESID 109 (L): H 7.559 7.559 7.669 -0.110 RESID 110 (L): N 121.832 121.832 119.718 2.114 RESID 110 (L): HA 4.191 4.191 3.992 0.199 RESID 110 (L): C 178.101 178.101 178.880 -0.779 RESID 110 (L): CA 57.892 57.892 58.660 -0.768 RESID 110 (L): CB 41.884 41.884 41.604 0.280 RESID 110 (L): H 8.567 8.567 7.720 0.847 RESID 111 (K): N 117.972 117.972 116.882 1.090 RESID 111 (K): HA 3.979 3.979 4.138 -0.159 RESID 111 (K): C 177.677 177.677 177.871 -0.194 RESID 111 (K): CA 58.785 58.785 58.853 -0.068 RESID 111 (K): CB 32.209 32.209 32.116 0.093 RESID 111 (K): H 7.965 7.965 8.612 -0.647 RESID 112 (K): N 115.433 115.433 118.652 -3.219 RESID 112 (K): HA 4.110 4.110 4.156 -0.046 RESID 112 (K): C 178.270 178.270 178.079 0.191 RESID 112 (K): CA 58.951 58.951 58.409 0.542 RESID 112 (K): CB 32.791 32.791 32.776 0.015 RESID 112 (K): H 7.334 7.334 7.444 -0.110 RESID 113 (V): N 114.861 114.861 119.937 -5.076 RESID 113 (V): HA 3.831 3.831 3.665 0.166 RESID 113 (V): C 176.999 176.999 176.654 0.345 RESID 113 (V): CA 63.505 63.505 64.417 -0.912 RESID 113 (V): CB 32.287 32.287 32.021 0.266 RESID 113 (V): H 7.298 7.298 7.725 -0.427 RESID 114 (V): N 121.457 121.457 119.263 2.194 RESID 114 (V): HA 3.722 3.722 3.802 -0.080 RESID 114 (V): C 177.737 177.737 177.213 0.524 RESID 114 (V): CA 65.224 65.224 64.621 0.603 RESID 114 (V): CB 31.753 31.753 31.190 0.563 RESID 114 (V): H 7.855 7.855 7.523 0.332 RESID 115 (D): N 120.804 120.804 120.399 0.405 RESID 115 (D): HA 4.455 4.455 4.434 0.021 RESID 115 (D): C 177.380 177.380 177.170 0.210 RESID 115 (D): CA 55.921 55.921 57.081 -1.160 RESID 115 (D): CB 40.372 40.372 40.919 -0.547 RESID 115 (D): H 8.311 8.311 8.404 -0.093 RESID 116 (K): N 119.582 119.582 117.270 2.312 RESID 116 (K): HA 4.095 4.095 4.250 -0.155 RESID 116 (K): C 177.077 177.077 178.957 -1.880 RESID 116 (K): CA 57.711 57.711 57.849 -0.138 RESID 116 (K): CB 33.488 33.488 33.067 0.421 RESID 116 (K): H 7.639 7.639 7.893 -0.254 RESID 117 (H): N 115.246 115.246 116.123 -0.877 RESID 117 (H): HA 4.625 4.625 4.375 0.250 RESID 117 (H): C 175.497 175.497 176.676 -1.179 RESID 117 (H): CA 56.175 56.175 57.496 -1.321 RESID 117 (H): CB 30.475 30.475 30.260 0.215 RESID 117 (H): H 8.108 8.108 7.873 0.235 RESID 118 (G): N 109.944 109.944 107.357 2.587 RESID 118 (G): C 174.093 174.093 174.707 -0.614 RESID 118 (G): CA 46.064 46.064 45.517 0.547 RESID 118 (G): H 8.153 8.153 7.806 0.347 RESID 119 (I): N 118.468 118.468 121.496 -3.028 RESID 119 (I): HA 4.122 4.122 3.842 0.280 RESID 119 (I): C 174.777 174.777 174.895 -0.118 RESID 119 (I): CA 61.101 61.101 61.796 -0.695 RESID 119 (I): CB 38.631 38.631 35.721 2.910 RESID 119 (I): H 7.828 7.828 7.540 0.288 N HA C CA CB H RESID 5 (A): 1.345 -0.352 -0.289 1.177 0.136 0.354 RESID 6 (G): -0.939 ----- -0.563 -1.026 ----- 0.434 RESID 7 (A): -0.019 0.063 0.218 -0.681 0.408 -0.075 RESID 8 (I): -1.273 0.082 -1.137 -0.799 -1.784 0.562 RESID 9 (A): -1.352 -0.091 1.471 0.339 0.010 0.061 RESID 10 (K): -4.318 0.048 0.013 -0.557 0.149 -0.203 RESID 11 (L): 1.191 -0.062 -0.006 0.350 1.288 0.415 RESID 12 (I): -2.626 -0.208 ----- 1.738 1.649 -0.047 RESID 13 (P): ----- 0.123 0.466 0.224 -0.334 ----- RESID 14 (K): -1.460 0.113 -1.158 -0.098 0.796 -0.648 RESID 15 (L): 0.053 -0.173 -0.450 0.530 0.194 0.456 RESID 16 (G): -2.731 ----- 1.694 0.748 ----- 0.267 RESID 17 (E): 0.204 0.012 0.874 -0.293 -0.463 0.289 RESID 18 (L): 0.508 -0.208 -0.332 1.166 -0.205 -0.142 RESID 19 (L): -4.491 -0.272 -0.838 0.191 0.280 -0.417 RESID 20 (V): -2.693 0.361 0.411 -2.332 0.653 -0.297 RESID 21 (G): 0.472 ----- 0.157 0.308 ----- -0.383 RESID 22 (E): -0.310 -0.235 0.517 0.782 -0.619 -0.095 RESID 23 (Y): 0.565 -0.448 0.957 1.025 -0.071 0.319 RESID 24 (K): 0.873 -0.406 0.938 -0.067 0.541 0.200 RESID 25 (L): 2.136 -0.106 1.628 0.569 -0.958 0.418 RESID 26 (H): 3.768 -0.143 0.629 0.598 0.412 0.386 RESID 27 (K): 0.704 -0.229 0.285 1.197 0.012 0.711 RESID 28 (G): 3.626 ----- 0.052 -0.562 ----- 1.978 RESID 29 (V): 0.362 0.285 -0.063 0.080 0.692 -0.024 RESID 30 (K): 0.175 -0.349 -1.392 0.883 0.524 0.084 RESID 31 (K): 0.055 -0.129 -1.188 -0.753 -0.417 -0.306 RESID 32 (N): -1.312 0.086 0.335 0.488 -0.040 -0.180 RESID 33 (I): 0.399 -0.510 -0.566 2.280 0.046 -0.034 RESID 34 (E): 0.674 -0.055 1.351 0.519 0.845 -0.206 RESID 35 (D): 0.395 -0.064 0.137 0.562 -0.855 0.940 RESID 36 (L): 3.152 0.045 -0.722 0.433 -0.001 0.519 RESID 37 (L): 0.277 -0.218 -0.017 1.048 0.660 0.995 RESID 38 (K): -1.102 0.029 0.350 0.170 0.276 -0.149 RESID 39 (E): 1.118 0.124 0.648 0.209 0.080 0.112 RESID 40 (L): -1.828 -0.055 0.697 0.649 0.708 0.853 RESID 41 (K): 1.004 -0.089 1.040 1.299 0.117 0.312 RESID 42 (T): 4.607 -0.128 -0.106 1.534 -0.769 0.389 RESID 43 (M): 2.649 -0.040 -0.655 0.450 2.004 0.781 RESID 44 (N): 0.760 0.064 -1.052 0.483 0.599 1.248 RESID 45 (A): -2.499 -0.104 1.402 0.863 -0.582 0.347 RESID 46 (A): -1.543 0.098 0.173 -0.384 -0.344 0.172 RESID 47 (L): 3.013 0.221 1.882 0.062 0.593 0.970 RESID 48 (I): 3.460 -0.006 1.080 0.581 0.184 1.292 RESID 49 (K): 0.567 -0.130 0.817 -0.132 -0.814 -0.205 RESID 50 (I): 5.396 -0.486 0.805 0.791 0.169 -0.366 RESID 51 (G): 0.468 ----- 0.121 1.122 ----- 0.279 RESID 52 (E): -1.389 -0.104 0.267 -0.534 -0.585 -0.161 RESID 53 (V): 5.108 -0.221 ----- 1.688 0.732 0.006 RESID 54 (P): ----- -0.059 ----- 0.020 0.838 ----- RESID 55 (P): ----- -0.146 0.211 0.652 0.117 ----- RESID 56 (D): -5.595 0.030 -0.215 -1.161 -0.921 -0.304 RESID 57 (Q): 2.643 -0.110 0.277 0.273 0.216 0.516 RESID 58 (L): -0.908 0.041 0.664 0.625 0.587 -0.379 RESID 59 (D): 4.605 -0.108 0.123 0.551 -1.790 0.817 RESID 60 (S): -0.306 -0.104 0.688 0.516 -0.612 0.020 RESID 61 (Q): 0.576 -0.013 1.027 0.070 -0.324 0.049 RESID 62 (D): 4.221 0.185 0.017 -0.452 0.809 -0.376 RESID 63 (K): 1.736 -0.165 -0.152 1.408 0.366 0.278 RESID 64 (L): -0.276 0.095 0.713 -0.127 -0.018 0.100 RESID 65 (W): -0.847 0.025 0.040 0.860 -0.800 0.524 RESID 66 (A): 0.308 0.240 0.854 0.821 -0.289 0.589 RESID 67 (D): 0.892 0.119 0.945 0.852 -0.707 0.270 RESID 68 (E): 2.963 -0.230 1.021 0.844 0.233 0.659 RESID 69 (V): 4.615 -0.371 -0.408 0.672 0.047 1.273 RESID 70 (R): 1.855 -0.203 0.427 1.243 -0.161 0.630 RESID 71 (E): -1.292 0.381 0.415 0.750 0.386 -0.507 RESID 72 (L): -0.452 0.015 0.237 0.418 -0.420 0.630 RESID 73 (S): -0.388 -0.184 -0.721 1.345 -0.612 0.516 RESID 74 (Y): 1.053 -0.119 0.830 0.958 -0.407 -0.012 RESID 75 (V): 3.323 0.090 1.727 0.599 0.171 -0.060 RESID 76 (I): 0.238 0.044 -0.992 0.848 0.192 1.205 RESID 77 (E): 0.321 -0.341 -0.992 0.758 0.554 0.241 RESID 78 (D): -2.325 -0.027 -0.711 0.579 1.828 -0.212 RESID 79 (A): -1.832 -0.086 1.649 0.082 0.073 -0.218 RESID 80 (V): 1.366 -0.313 -0.388 2.938 -0.352 0.969 RESID 81 (D): -0.181 0.084 0.712 0.594 -0.870 0.364 RESID 82 (K): -0.980 -0.032 -0.243 0.338 0.645 0.456 RESID 83 (F): 0.846 -0.108 0.413 0.592 0.388 -0.272 RESID 84 (L): -0.630 -0.162 0.817 0.947 1.066 0.487 RESID 85 (V): -4.111 0.372 -0.053 -1.612 0.105 0.138 RESID 86 (R): 3.060 0.215 -1.443 -2.208 -0.027 0.230 RESID 87 (V): 1.948 0.026 -0.770 -1.771 0.916 -0.038 RESID 88 (H): 3.219 -0.036 0.156 0.644 -1.009 -0.263 RESID 89 (G): 0.681 ----- -1.099 -0.859 ----- 0.380 RESID 90 (V): 0.083 0.211 0.061 -0.846 -0.001 0.467 RESID 91 (E): 0.271 -0.046 ----- 0.462 -0.195 0.106 RESID 92 (P): ----- -0.124 0.863 0.096 -0.067 ----- RESID 93 (D): -2.115 -0.092 ----- -0.013 -2.210 0.102 RESID 94 (D): 0.174 -0.190 -0.501 -0.049 -0.396 -0.283 RESID 95 (N): 0.011 0.154 -1.082 -1.714 -0.003 -0.121 RESID 96 (T): -1.625 0.149 -0.952 -2.549 1.202 -0.284 RESID 97 (N): 1.338 0.090 -0.110 -0.245 0.251 0.998 RESID 98 (G): 1.781 ----- 0.407 -0.026 ----- 0.230 RESID 99 (F): -1.997 0.224 ----- 0.030 -0.987 -0.327 RESID 100 (K): 1.496 ----- ----- ----- ----- -0.270 RESID 101 (G): 1.549 ----- 0.928 0.665 ----- 0.554 RESID 102 (L): -2.339 0.053 1.645 -0.661 0.096 -0.370 RESID 103 (M): 4.989 0.372 -0.422 -0.102 0.266 0.356 RESID 104 (K): 1.106 0.079 0.436 0.888 0.308 0.400 RESID 105 (R): -0.390 0.039 0.260 -0.417 0.769 -0.322 RESID 106 (T): 6.165 0.139 -0.173 2.252 -0.850 0.698 RESID 107 (T): -0.414 0.056 0.674 -0.498 0.343 1.143 RESID 108 (K): -0.549 -0.032 -0.263 0.704 0.360 -0.363 RESID 109 (L): -0.302 -0.024 0.825 -0.060 -0.240 -0.110 RESID 110 (L): 2.114 0.199 -0.779 -0.768 0.280 0.847 RESID 111 (K): 1.090 -0.159 -0.194 -0.068 0.093 -0.647 RESID 112 (K): -3.219 -0.046 0.191 0.542 0.015 -0.110 RESID 113 (V): -5.076 0.166 0.345 -0.912 0.266 -0.427 RESID 114 (V): 2.194 -0.080 0.524 0.603 0.563 0.332 RESID 115 (D): 0.405 0.021 0.210 -1.160 -0.547 -0.093 RESID 116 (K): 2.312 -0.155 -1.880 -0.138 0.421 -0.254 RESID 117 (H): -0.877 0.250 -1.179 -1.321 0.215 0.235 RESID 118 (G): 2.587 ----- -0.614 0.547 ----- 0.347 RESID 119 (I): -3.028 0.280 -0.118 -0.695 2.910 0.288 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 111 Average Difference: -0.408 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 124 Average Difference: -0.008 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 109 Average Difference: -0.141 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 115 Average Difference: -0.233 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 106 Average Difference: -0.086 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 111 Average Difference: -0.216 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.613 0.136 RESID 4 (N): C 175.260 175.260 175.730 -0.470 RESID 4 (N): CA 53.831 53.831 55.010 -1.179 RESID 4 (N): CB 38.681 38.681 38.458 0.223 RESID 5 (A): N 123.648 123.648 119.611 4.037 RESID 5 (A): HA 4.290 4.290 4.604 -0.314 RESID 5 (A): C 178.256 178.256 178.605 -0.349 RESID 5 (A): CA 53.081 53.081 51.395 1.686 RESID 5 (A): CB 19.025 19.025 18.722 0.303 RESID 5 (A): H 8.520 8.520 8.125 0.395 RESID 6 (G): N 107.044 107.044 107.946 -0.902 RESID 6 (G): C 174.961 174.961 175.236 -0.275 RESID 6 (G): CA 45.830 45.830 47.047 -1.217 RESID 6 (G): H 8.350 8.350 7.801 0.549 RESID 7 (A): N 123.366 123.366 123.489 -0.123 RESID 7 (A): HA 4.216 4.216 4.164 0.052 RESID 7 (A): C 179.006 179.006 178.749 0.257 RESID 7 (A): CA 53.703 53.703 54.446 -0.743 RESID 7 (A): CB 18.844 18.844 18.443 0.401 RESID 7 (A): H 8.078 8.078 8.119 -0.041 RESID 8 (I): N 117.376 117.376 118.539 -1.163 RESID 8 (I): HA 3.780 3.780 3.744 0.036 RESID 8 (I): C 177.032 177.032 178.219 -1.187 RESID 8 (I): CA 63.158 63.158 64.192 -1.034 RESID 8 (I): CB 36.289 36.289 38.156 -1.867 RESID 8 (I): H 7.943 7.943 7.414 0.529 RESID 9 (A): N 121.414 121.414 122.645 -1.231 RESID 9 (A): HA 3.933 3.933 4.031 -0.098 RESID 9 (A): C 180.515 180.515 179.447 1.068 RESID 9 (A): CA 55.098 55.098 54.931 0.167 RESID 9 (A): CB 18.161 18.161 18.156 0.005 RESID 9 (A): H 8.062 8.062 7.785 0.277 RESID 10 (K): N 114.594 114.594 118.316 -3.722 RESID 10 (K): HA 4.164 4.164 4.129 0.035 RESID 10 (K): C 178.099 178.099 178.199 -0.100 RESID 10 (K): CA 57.840 57.840 57.883 -0.043 RESID 10 (K): CB 32.469 32.469 31.995 0.474 RESID 10 (K): H 7.554 7.554 7.995 -0.441 RESID 11 (L): N 119.662 119.662 119.300 0.362 RESID 11 (L): HA 4.078 4.078 4.146 -0.068 RESID 11 (L): C 177.930 177.930 178.354 -0.424 RESID 11 (L): CA 56.556 56.556 56.403 0.153 RESID 11 (L): CB 43.088 43.088 41.783 1.305 RESID 11 (L): H 7.814 7.814 7.365 0.449 RESID 12 (I): N 117.945 117.945 120.637 -2.692 RESID 12 (I): HA 3.692 3.692 3.875 -0.183 RESID 12 (I): CA 67.629 67.629 66.162 1.467 RESID 12 (I): CB 36.410 36.410 34.723 1.687 RESID 12 (I): H 7.426 7.426 7.607 -0.181 RESID 13 (P): HA 4.403 4.403 4.297 0.106 RESID 13 (P): C 179.030 179.030 178.733 0.297 RESID 13 (P): CA 65.244 65.244 65.167 0.077 RESID 13 (P): CB 30.809 30.809 31.046 -0.237 RESID 14 (K): N 117.855 117.855 118.142 -0.287 RESID 14 (K): HA 4.145 4.145 4.073 0.072 RESID 14 (K): C 178.565 178.565 178.412 0.153 RESID 14 (K): CA 59.433 59.433 58.654 0.779 RESID 14 (K): CB 32.925 32.925 31.715 1.210 RESID 14 (K): H 6.685 6.685 7.398 -0.713 RESID 15 (L): N 118.008 118.008 116.287 1.721 RESID 15 (L): HA 4.003 4.003 4.388 -0.385 RESID 15 (L): C 178.662 178.662 178.987 -0.325 RESID 15 (L): CA 57.712 57.712 56.403 1.309 RESID 15 (L): CB 41.999 41.999 42.176 -0.177 RESID 15 (L): H 8.148 8.148 7.611 0.537 RESID 16 (G): N 103.895 103.895 108.546 -4.651 RESID 16 (G): C 176.838 176.838 175.724 1.114 RESID 16 (G): CA 47.365 47.365 46.994 0.371 RESID 16 (G): H 8.104 8.104 7.729 0.375 RESID 17 (E): N 121.655 121.655 121.722 -0.067 RESID 17 (E): HA 4.133 4.133 4.054 0.079 RESID 17 (E): C 179.007 179.007 178.162 0.845 RESID 17 (E): CA 58.811 58.811 59.153 -0.342 RESID 17 (E): CB 29.133 29.133 29.439 -0.306 RESID 17 (E): H 7.817 7.817 7.696 0.121 RESID 18 (L): N 117.834 117.834 117.439 0.395 RESID 18 (L): HA 4.118 4.118 4.359 -0.241 RESID 18 (L): C 177.658 177.658 177.762 -0.104 RESID 18 (L): CA 57.029 57.029 56.224 0.805 RESID 18 (L): CB 41.670 41.670 41.838 -0.168 RESID 18 (L): H 7.389 7.389 7.524 -0.135 RESID 19 (L): N 113.694 113.694 118.288 -4.594 RESID 19 (L): HA 4.162 4.162 4.229 -0.067 RESID 19 (L): C 178.123 178.123 178.586 -0.463 RESID 19 (L): CA 55.852 55.852 56.742 -0.890 RESID 19 (L): CB 42.220 42.220 41.841 0.379 RESID 19 (L): H 7.269 7.269 7.276 -0.007 RESID 20 (V): N 112.778 112.778 114.701 -1.923 RESID 20 (V): HA 4.443 4.443 4.125 0.318 RESID 20 (V): C 177.021 177.021 176.314 0.707 RESID 20 (V): CA 61.855 61.855 63.239 -1.384 RESID 20 (V): CB 32.778 32.778 32.193 0.585 RESID 20 (V): H 7.356 7.356 7.954 -0.598 RESID 21 (G): N 108.962 108.962 108.547 0.415 RESID 21 (G): C 173.813 173.813 174.323 -0.510 RESID 21 (G): CA 45.046 45.046 44.766 0.280 RESID 21 (G): H 7.925 7.925 8.227 -0.302 RESID 22 (E): N 120.607 120.607 122.773 -2.166 RESID 22 (E): HA 4.278 4.278 4.579 -0.301 RESID 22 (E): C 175.869 175.869 175.464 0.405 RESID 22 (E): CA 56.030 56.030 55.675 0.355 RESID 22 (E): CB 28.681 28.681 29.381 -0.700 RESID 22 (E): H 8.300 8.300 8.034 0.266 RESID 23 (Y): N 120.738 120.738 118.796 1.942 RESID 23 (Y): HA 4.557 4.557 5.046 -0.489 RESID 23 (Y): C 175.264 175.264 174.035 1.229 RESID 23 (Y): CA 57.561 57.561 57.149 0.412 RESID 23 (Y): CB 39.246 39.246 39.610 -0.364 RESID 23 (Y): H 7.756 7.756 7.567 0.189 RESID 24 (K): N 122.095 122.095 122.904 -0.809 RESID 24 (K): HA 4.183 4.183 4.502 -0.319 RESID 24 (K): C 175.742 175.742 174.624 1.118 RESID 24 (K): CA 56.118 56.118 55.903 0.215 RESID 24 (K): CB 30.719 30.719 31.068 -0.349 RESID 24 (K): H 8.692 8.692 8.649 0.043 RESID 25 (L): N 121.123 121.123 119.650 1.473 RESID 25 (L): HA 4.492 4.492 4.575 -0.083 RESID 25 (L): C 177.487 177.487 175.877 1.610 RESID 25 (L): CA 54.334 54.334 53.193 1.141 RESID 25 (L): CB 43.758 43.758 45.081 -1.323 RESID 25 (L): H 8.088 8.088 7.556 0.532 RESID 26 (H): N 122.993 122.993 119.733 3.260 RESID 26 (H): HA 4.501 4.501 4.538 -0.037 RESID 26 (H): C 176.716 176.716 176.775 -0.059 RESID 26 (H): CA 57.197 57.197 56.851 0.346 RESID 26 (H): CB 31.357 31.357 30.709 0.648 RESID 26 (H): H 8.882 8.882 8.389 0.493 RESID 27 (K): N 124.894 124.894 120.311 4.583 RESID 27 (K): HA 3.948 3.948 4.361 -0.413 RESID 27 (K): C 178.873 178.873 178.512 0.361 RESID 27 (K): CA 60.011 60.011 58.663 1.348 RESID 27 (K): CB 32.442 32.442 32.721 -0.279 RESID 27 (K): H 8.699 8.699 8.541 0.158 RESID 28 (G): N 111.258 111.258 106.198 5.060 RESID 28 (G): C 176.131 176.131 176.142 -0.011 RESID 28 (G): CA 46.490 46.490 46.024 0.466 RESID 28 (G): H 9.814 9.814 8.614 1.200 RESID 29 (V): N 122.719 122.719 122.022 0.697 RESID 29 (V): HA 3.892 3.892 3.501 0.391 RESID 29 (V): C 177.628 177.628 177.401 0.227 RESID 29 (V): CA 65.520 65.520 65.909 -0.389 RESID 29 (V): CB 31.742 31.742 31.655 0.087 RESID 29 (V): H 7.431 7.431 7.314 0.117 RESID 30 (K): N 119.791 119.791 118.367 1.424 RESID 30 (K): HA 3.635 3.635 3.721 -0.086 RESID 30 (K): C 177.666 177.666 177.779 -0.113 RESID 30 (K): CA 61.024 61.024 59.210 1.814 RESID 30 (K): CB 32.405 32.405 31.008 1.397 RESID 30 (K): H 8.255 8.255 8.381 -0.126 RESID 31 (K): N 117.918 117.918 118.261 -0.343 RESID 31 (K): HA 4.116 4.116 4.157 -0.041 RESID 31 (K): C 177.784 177.784 178.936 -1.152 RESID 31 (K): CA 58.703 58.703 59.156 -0.453 RESID 31 (K): CB 31.845 31.845 31.920 -0.075 RESID 31 (K): H 7.689 7.689 7.809 -0.120 RESID 32 (N): N 116.347 116.347 116.858 -0.511 RESID 32 (N): HA 4.520 4.520 4.201 0.319 RESID 32 (N): C 177.764 177.764 176.803 0.961 RESID 32 (N): CA 56.315 56.315 55.543 0.772 RESID 32 (N): CB 38.632 38.632 38.477 0.155 RESID 32 (N): H 7.556 7.556 7.837 -0.281 RESID 33 (I): N 120.592 120.592 119.756 0.836 RESID 33 (I): HA 3.282 3.282 3.677 -0.395 RESID 33 (I): C 177.074 177.074 177.364 -0.290 RESID 33 (I): CA 65.888 65.888 62.938 2.950 RESID 33 (I): CB 37.178 37.178 36.881 0.297 RESID 33 (I): H 8.236 8.236 7.132 1.104 RESID 34 (E): N 120.595 120.595 119.853 0.742 RESID 34 (E): HA 3.788 3.788 3.863 -0.075 RESID 34 (E): C 179.739 179.739 178.965 0.774 RESID 34 (E): CA 60.239 60.239 59.786 0.453 RESID 34 (E): CB 29.845 29.845 28.887 0.958 RESID 34 (E): H 8.551 8.551 8.688 -0.137 RESID 35 (D): N 120.600 120.600 120.234 0.366 RESID 35 (D): HA 4.412 4.412 4.529 -0.117 RESID 35 (D): C 178.681 178.681 178.576 0.105 RESID 35 (D): CA 57.462 57.462 56.843 0.619 RESID 35 (D): CB 39.750 39.750 40.709 -0.959 RESID 35 (D): H 8.670 8.670 7.701 0.969 RESID 36 (L): N 123.004 123.004 120.915 2.089 RESID 36 (L): HA 4.095 4.095 4.420 -0.325 RESID 36 (L): C 178.035 178.035 179.237 -1.202 RESID 36 (L): CA 58.028 58.028 57.742 0.286 RESID 36 (L): CB 41.876 41.876 42.167 -0.291 RESID 36 (L): H 8.166 8.166 7.704 0.462 RESID 37 (L): N 120.178 120.178 120.125 0.053 RESID 37 (L): HA 3.856 3.856 4.030 -0.174 RESID 37 (L): C 178.128 178.128 178.280 -0.152 RESID 37 (L): CA 58.675 58.675 58.033 0.642 RESID 37 (L): CB 42.155 42.155 41.559 0.596 RESID 37 (L): H 8.736 8.736 8.205 0.531 RESID 38 (K): N 118.110 118.110 119.246 -1.136 RESID 38 (K): HA 3.933 3.933 3.919 0.014 RESID 38 (K): C 179.533 179.533 179.060 0.473 RESID 38 (K): CA 60.273 60.273 60.173 0.100 RESID 38 (K): CB 32.277 32.277 32.272 0.005 RESID 38 (K): H 7.770 7.770 7.762 0.008 RESID 39 (E): N 119.265 119.265 119.586 -0.321 RESID 39 (E): HA 4.302 4.302 4.077 0.225 RESID 39 (E): C 179.720 179.720 179.083 0.637 RESID 39 (E): CA 58.758 58.758 59.426 -0.668 RESID 39 (E): CB 29.590 29.590 29.608 -0.018 RESID 39 (E): H 7.709 7.709 7.717 -0.008 RESID 40 (L): N 119.007 119.007 119.299 -0.292 RESID 40 (L): HA 4.050 4.050 4.241 -0.191 RESID 40 (L): C 179.690 179.690 178.729 0.961 RESID 40 (L): CA 57.651 57.651 56.886 0.765 RESID 40 (L): CB 41.685 41.685 41.082 0.603 RESID 40 (L): H 8.851 8.851 7.960 0.891 RESID 41 (K): N 120.500 120.500 118.550 1.950 RESID 41 (K): HA 3.952 3.952 4.057 -0.105 RESID 41 (K): C 180.223 180.223 178.814 1.409 RESID 41 (K): CA 60.891 60.891 59.586 1.305 RESID 41 (K): CB 32.067 32.067 32.070 -0.003 RESID 41 (K): H 8.482 8.482 8.167 0.315 RESID 42 (T): N 119.555 119.555 111.639 7.916 RESID 42 (T): HA 4.000 4.000 4.206 -0.206 RESID 42 (T): C 176.633 176.633 176.334 0.299 RESID 42 (T): CA 66.574 66.574 65.249 1.325 RESID 42 (T): CB 67.924 67.924 68.884 -0.960 RESID 42 (T): H 7.863 7.863 7.400 0.463 RESID 43 (M): N 122.839 122.839 121.934 0.905 RESID 43 (M): HA 4.022 4.022 3.962 0.060 RESID 43 (M): C 177.290 177.290 177.980 -0.690 RESID 43 (M): CA 59.731 59.731 60.055 -0.324 RESID 43 (M): CB 33.610 33.610 32.251 1.359 RESID 43 (M): H 8.714 8.714 7.575 1.139 RESID 44 (N): N 118.049 118.049 117.487 0.562 RESID 44 (N): HA 4.374 4.374 4.230 0.144 RESID 44 (N): C 176.297 176.297 177.184 -0.887 RESID 44 (N): CA 56.894 56.894 56.392 0.502 RESID 44 (N): CB 39.406 39.406 38.877 0.529 RESID 44 (N): H 8.988 8.988 8.419 0.569 RESID 45 (A): N 119.260 119.260 121.495 -2.235 RESID 45 (A): HA 4.066 4.066 4.164 -0.098 RESID 45 (A): C 180.476 180.476 179.074 1.402 RESID 45 (A): CA 55.268 55.268 54.330 0.938 RESID 45 (A): CB 17.688 17.688 18.287 -0.599 RESID 45 (A): H 7.675 7.675 7.438 0.237 RESID 46 (A): N 121.126 121.126 122.465 -1.339 RESID 46 (A): HA 4.116 4.116 3.949 0.167 RESID 46 (A): C 179.314 179.314 179.186 0.128 RESID 46 (A): CA 54.986 54.986 54.992 -0.006 RESID 46 (A): CB 18.222 18.222 18.213 0.009 RESID 46 (A): H 7.872 7.872 7.578 0.294 RESID 47 (L): N 119.328 119.328 115.762 3.566 RESID 47 (L): HA 4.191 4.191 3.888 0.303 RESID 47 (L): C 180.403 180.403 178.243 2.160 RESID 47 (L): CA 58.046 58.046 58.017 0.029 RESID 47 (L): CB 41.950 41.950 41.376 0.574 RESID 47 (L): H 8.529 8.529 7.554 0.975 RESID 48 (I): N 121.653 121.653 118.925 2.728 RESID 48 (I): HA 3.702 3.702 3.662 0.040 RESID 48 (I): C 178.730 178.730 178.433 0.297 RESID 48 (I): CA 64.910 64.910 64.809 0.101 RESID 48 (I): CB 37.912 37.912 37.627 0.285 RESID 48 (I): H 8.386 8.386 7.067 1.319 RESID 49 (K): N 119.896 119.896 119.713 0.183 RESID 49 (K): HA 4.043 4.043 4.173 -0.130 RESID 49 (K): C 179.999 179.999 179.271 0.728 RESID 49 (K): CA 59.057 59.057 59.372 -0.315 RESID 49 (K): CB 31.961 31.961 32.783 -0.822 RESID 49 (K): H 7.456 7.456 7.591 -0.135 RESID 50 (I): N 119.964 119.964 114.591 5.373 RESID 50 (I): HA 3.736 3.736 4.172 -0.436 RESID 50 (I): C 177.960 177.960 177.651 0.309 RESID 50 (I): CA 64.349 64.349 64.076 0.273 RESID 50 (I): CB 38.132 38.132 37.898 0.234 RESID 50 (I): H 8.154 8.154 8.621 -0.467 RESID 51 (G): N 106.709 106.709 106.980 -0.271 RESID 51 (G): C 174.461 174.461 174.858 -0.397 RESID 51 (G): CA 45.909 45.909 45.515 0.394 RESID 51 (G): H 7.932 7.932 7.728 0.204 RESID 52 (E): N 118.736 118.736 119.518 -0.782 RESID 52 (E): HA 4.320 4.320 4.199 0.121 RESID 52 (E): C 176.789 176.789 176.913 -0.124 RESID 52 (E): CA 56.274 56.274 57.237 -0.963 RESID 52 (E): CB 30.112 30.112 30.049 0.063 RESID 52 (E): H 7.597 7.597 7.702 -0.105 RESID 53 (V): N 122.982 122.982 115.951 7.031 RESID 53 (V): HA 4.261 4.261 4.400 -0.139 RESID 53 (V): CA 60.385 60.385 59.230 1.155 RESID 53 (V): CB 32.822 32.822 31.954 0.868 RESID 53 (V): H 7.511 7.511 7.422 0.089 RESID 54 (P): HA 4.645 4.645 4.763 -0.118 RESID 54 (P): CA 61.578 61.578 61.508 0.070 RESID 54 (P): CB 31.535 31.535 30.965 0.570 RESID 55 (P): HA 4.191 4.191 4.339 -0.148 RESID 55 (P): C 178.258 178.258 178.084 0.174 RESID 55 (P): CA 65.428 65.428 64.926 0.502 RESID 55 (P): CB 31.846 31.846 31.704 0.142 RESID 56 (D): N 114.117 114.117 119.244 -5.127 RESID 56 (D): HA 4.491 4.491 4.533 -0.042 RESID 56 (D): C 176.696 176.696 176.959 -0.263 RESID 56 (D): CA 55.138 55.138 55.989 -0.851 RESID 56 (D): CB 39.726 39.726 40.920 -1.194 RESID 56 (D): H 8.489 8.489 8.759 -0.270 RESID 57 (Q): N 117.641 117.641 116.865 0.776 RESID 57 (Q): HA 4.374 4.374 4.472 -0.098 RESID 57 (Q): C 175.765 175.765 175.317 0.448 RESID 57 (Q): CA 55.290 55.290 55.015 0.275 RESID 57 (Q): CB 29.646 29.646 29.722 -0.076 RESID 57 (Q): H 8.206 8.206 7.714 0.492 RESID 58 (L): N 122.141 122.141 121.282 0.859 RESID 58 (L): HA 4.450 4.450 4.403 0.047 RESID 58 (L): C 176.849 176.849 176.049 0.800 RESID 58 (L): CA 54.995 54.995 54.303 0.692 RESID 58 (L): CB 43.231 43.231 43.259 -0.028 RESID 58 (L): H 7.152 7.152 7.253 -0.101 RESID 59 (D): N 125.643 125.643 119.175 6.468 RESID 59 (D): HA 4.719 4.719 4.848 -0.129 RESID 59 (D): C 177.249 177.249 176.959 0.290 RESID 59 (D): CA 53.403 53.403 52.994 0.409 RESID 59 (D): CB 42.232 42.232 43.770 -1.538 RESID 59 (D): H 9.312 9.312 8.203 1.109 RESID 60 (S): N 116.550 116.550 115.749 0.801 RESID 60 (S): HA 4.124 4.124 4.218 -0.094 RESID 60 (S): C 176.840 176.840 176.419 0.421 RESID 60 (S): CA 61.722 61.722 60.802 0.920 RESID 60 (S): CB 62.815 62.815 63.471 -0.656 RESID 60 (S): H 8.647 8.647 8.623 0.024 RESID 61 (Q): N 121.394 121.394 121.255 0.139 RESID 61 (Q): HA 4.131 4.131 3.953 0.178 RESID 61 (Q): C 178.629 178.629 177.777 0.852 RESID 61 (Q): CA 58.753 58.753 58.922 -0.169 RESID 61 (Q): CB 28.253 28.253 28.601 -0.348 RESID 61 (Q): H 8.453 8.453 8.187 0.266 RESID 62 (D): N 122.187 122.187 118.357 3.830 RESID 62 (D): HA 4.619 4.619 4.540 0.079 RESID 62 (D): C 178.318 178.318 178.394 -0.076 RESID 62 (D): CA 57.462 57.462 57.559 -0.097 RESID 62 (D): CB 41.036 41.036 40.595 0.441 RESID 62 (D): H 8.311 8.311 8.626 -0.315 RESID 63 (K): N 120.325 120.325 118.841 1.484 RESID 63 (K): HA 4.009 4.009 4.144 -0.135 RESID 63 (K): C 178.765 178.765 179.019 -0.254 RESID 63 (K): CA 59.753 59.753 58.835 0.918 RESID 63 (K): CB 32.453 32.453 32.133 0.320 RESID 63 (K): H 7.923 7.923 7.890 0.033 RESID 64 (L): N 119.491 119.491 119.800 -0.309 RESID 64 (L): HA 4.226 4.226 4.123 0.103 RESID 64 (L): C 179.526 179.526 178.832 0.694 RESID 64 (L): CA 57.798 57.798 58.156 -0.358 RESID 64 (L): CB 41.775 41.775 41.303 0.472 RESID 64 (L): H 7.820 7.820 7.323 0.497 RESID 65 (W): N 120.674 120.674 121.619 -0.945 RESID 65 (W): HA 4.308 4.308 4.188 0.120 RESID 65 (W): C 177.379 177.379 177.374 0.005 RESID 65 (W): CA 61.802 61.802 60.935 0.866 RESID 65 (W): CB 28.411 28.411 28.626 -0.215 RESID 65 (W): H 8.196 8.196 8.060 0.136 RESID 66 (A): N 120.606 120.606 119.645 0.961 RESID 66 (A): HA 3.709 3.709 3.621 0.088 RESID 66 (A): C 180.376 180.376 179.212 1.164 RESID 66 (A): CA 55.564 55.564 54.559 1.005 RESID 66 (A): CB 17.654 17.654 17.898 -0.244 RESID 66 (A): H 8.305 8.305 7.644 0.661 RESID 67 (D): N 119.175 119.175 119.536 -0.361 RESID 67 (D): HA 4.450 4.450 4.284 0.166 RESID 67 (D): C 178.757 178.757 178.214 0.543 RESID 67 (D): CA 57.492 57.492 57.284 0.208 RESID 67 (D): CB 40.154 40.154 40.704 -0.550 RESID 67 (D): H 7.945 7.945 7.698 0.247 RESID 68 (E): N 122.322 122.322 119.419 2.903 RESID 68 (E): HA 4.015 4.015 4.273 -0.258 RESID 68 (E): C 180.055 180.055 179.338 0.717 RESID 68 (E): CA 60.110 60.110 59.192 0.918 RESID 68 (E): CB 29.647 29.647 29.798 -0.151 RESID 68 (E): H 8.168 8.168 8.002 0.166 RESID 69 (V): N 122.135 122.135 117.902 4.233 RESID 69 (V): HA 3.252 3.252 3.765 -0.513 RESID 69 (V): C 177.736 177.736 177.607 0.129 RESID 69 (V): CA 66.539 66.539 65.855 0.684 RESID 69 (V): CB 31.242 31.242 31.332 -0.090 RESID 69 (V): H 8.424 8.424 7.281 1.143 RESID 70 (R): N 121.373 121.373 120.236 1.137 RESID 70 (R): HA 3.692 3.692 4.060 -0.368 RESID 70 (R): C 179.117 179.117 178.762 0.355 RESID 70 (R): CA 60.165 60.165 59.344 0.821 RESID 70 (R): CB 29.654 29.654 30.406 -0.752 RESID 70 (R): H 7.916 7.916 8.120 -0.204 RESID 71 (E): N 119.075 119.075 120.243 -1.168 RESID 71 (E): HA 4.063 4.063 3.898 0.165 RESID 71 (E): C 179.119 179.119 178.994 0.125 RESID 71 (E): CA 59.687 59.687 58.992 0.695 RESID 71 (E): CB 29.270 29.270 28.605 0.666 RESID 71 (E): H 8.031 8.031 8.377 -0.346 RESID 72 (L): N 120.503 120.503 120.289 0.214 RESID 72 (L): HA 4.057 4.057 4.025 0.032 RESID 72 (L): C 178.734 178.734 179.090 -0.356 RESID 72 (L): CA 57.422 57.422 57.016 0.407 RESID 72 (L): CB 41.408 41.408 41.665 -0.257 RESID 72 (L): H 8.175 8.175 7.671 0.504 RESID 73 (S): N 115.243 115.243 116.067 -0.824 RESID 73 (S): HA 3.824 3.824 4.108 -0.284 RESID 73 (S): C 175.697 175.697 176.420 -0.723 RESID 73 (S): CA 62.384 62.384 61.552 0.832 RESID 73 (S): CB 62.093 62.093 62.726 -0.633 RESID 73 (S): H 8.411 8.411 8.376 0.035 RESID 74 (Y): N 121.342 121.342 120.673 0.669 RESID 74 (Y): HA 4.491 4.491 4.223 0.268 RESID 74 (Y): C 178.747 178.747 177.571 1.176 RESID 74 (Y): CA 60.435 60.435 60.438 -0.003 RESID 74 (Y): CB 37.507 37.507 38.203 -0.696 RESID 74 (Y): H 7.314 7.314 7.973 -0.659 RESID 75 (V): N 120.779 120.779 117.124 3.655 RESID 75 (V): HA 3.861 3.861 3.718 0.143 RESID 75 (V): C 179.788 179.788 177.868 1.920 RESID 75 (V): CA 66.048 66.048 65.106 0.942 RESID 75 (V): CB 31.714 31.714 31.841 -0.127 RESID 75 (V): H 7.740 7.740 8.020 -0.280 RESID 76 (I): N 120.598 120.598 121.098 -0.500 RESID 76 (I): HA 3.700 3.700 3.625 0.075 RESID 76 (I): C 177.066 177.066 178.075 -1.009 RESID 76 (I): CA 65.919 65.919 64.731 1.188 RESID 76 (I): CB 37.385 37.385 37.290 0.095 RESID 76 (I): H 8.584 8.584 7.789 0.795 RESID 77 (E): N 120.468 120.468 119.740 0.728 RESID 77 (E): HA 3.649 3.649 3.890 -0.241 RESID 77 (E): C 177.502 177.502 178.630 -1.128 RESID 77 (E): CA 60.862 60.862 59.705 1.157 RESID 77 (E): CB 29.352 29.352 28.720 0.632 RESID 77 (E): H 8.445 8.445 7.896 0.549 RESID 78 (D): N 117.382 117.382 119.448 -2.066 RESID 78 (D): HA 4.391 4.391 4.387 0.004 RESID 78 (D): C 177.382 177.382 177.913 -0.531 RESID 78 (D): CA 57.495 57.495 56.813 0.682 RESID 78 (D): CB 41.935 41.935 40.805 1.130 RESID 78 (D): H 7.885 7.885 7.842 0.043 RESID 79 (A): N 120.171 120.171 121.317 -1.146 RESID 79 (A): HA 4.050 4.050 4.048 0.002 RESID 79 (A): C 181.193 181.193 179.718 1.475 RESID 79 (A): CA 55.055 55.055 54.980 0.075 RESID 79 (A): CB 18.420 18.420 18.348 0.072 RESID 79 (A): H 7.754 7.754 8.047 -0.293 RESID 80 (V): N 119.541 119.541 112.846 6.695 RESID 80 (V): HA 3.677 3.677 3.869 -0.192 RESID 80 (V): C 177.096 177.096 177.777 -0.681 RESID 80 (V): CA 67.084 67.084 64.787 2.297 RESID 80 (V): CB 31.443 31.443 31.987 -0.544 RESID 80 (V): H 8.635 8.635 7.407 1.228 RESID 81 (D): N 121.140 121.140 121.448 -0.308 RESID 81 (D): HA 4.469 4.469 4.362 0.107 RESID 81 (D): C 179.569 179.569 177.997 1.572 RESID 81 (D): CA 57.929 57.929 57.133 0.796 RESID 81 (D): CB 39.935 39.935 40.539 -0.604 RESID 81 (D): H 8.575 8.575 8.079 0.496 RESID 82 (K): N 118.159 118.159 117.876 0.283 RESID 82 (K): HA 4.021 4.021 4.102 -0.081 RESID 82 (K): C 178.890 178.890 177.897 0.993 RESID 82 (K): CA 59.067 59.067 57.922 1.145 RESID 82 (K): CB 32.587 32.587 31.816 0.771 RESID 82 (K): H 8.079 8.079 7.701 0.378 RESID 83 (F): N 120.900 120.900 118.902 1.998 RESID 83 (F): HA 4.276 4.276 4.403 -0.127 RESID 83 (F): C 177.269 177.269 177.320 -0.051 RESID 83 (F): CA 60.943 60.943 61.013 -0.070 RESID 83 (F): CB 39.747 39.747 40.024 -0.277 RESID 83 (F): H 8.015 8.015 7.843 0.172 RESID 84 (L): N 118.209 118.209 117.844 0.365 RESID 84 (L): HA 3.942 3.942 4.437 -0.495 RESID 84 (L): C 178.774 178.774 178.231 0.543 RESID 84 (L): CA 57.170 57.170 57.246 -0.076 RESID 84 (L): CB 42.193 42.193 41.008 1.185 RESID 84 (L): H 8.338 8.338 7.729 0.609 RESID 85 (V): N 116.078 116.078 120.854 -4.776 RESID 85 (V): HA 3.991 3.991 3.733 0.258 RESID 85 (V): C 177.252 177.252 177.050 0.202 RESID 85 (V): CA 64.180 64.180 66.222 -2.042 RESID 85 (V): CB 31.890 31.890 31.864 0.026 RESID 85 (V): H 7.447 7.447 7.998 -0.551 RESID 86 (R): N 120.842 120.842 117.429 3.413 RESID 86 (R): HA 4.227 4.227 3.997 0.230 RESID 86 (R): C 177.520 177.520 178.940 -1.420 RESID 86 (R): CA 57.059 57.059 59.440 -2.381 RESID 86 (R): CB 30.263 30.263 30.220 0.043 RESID 86 (R): H 7.598 7.598 7.351 0.247 RESID 87 (V): N 119.293 119.293 117.051 2.242 RESID 87 (V): HA 3.825 3.825 3.778 0.047 RESID 87 (V): C 176.121 176.121 176.884 -0.763 RESID 87 (V): CA 63.438 63.438 65.170 -1.732 RESID 87 (V): CB 31.772 31.772 30.863 0.909 RESID 87 (V): H 7.994 7.994 7.840 0.154 RESID 88 (H): N 120.016 120.016 118.269 1.747 RESID 88 (H): HA 4.637 4.637 4.495 0.142 RESID 88 (H): C 175.639 175.639 175.849 -0.210 RESID 88 (H): CA 56.351 56.351 56.489 -0.138 RESID 88 (H): CB 29.681 29.681 30.773 -1.092 RESID 88 (H): H 7.969 7.969 8.126 -0.157 RESID 89 (G): N 109.587 109.587 107.372 2.215 RESID 89 (G): C 173.730 173.730 174.240 -0.510 RESID 89 (G): CA 45.169 45.169 45.245 -0.076 RESID 89 (G): H 8.083 8.083 8.171 -0.088 RESID 90 (V): N 118.224 118.224 121.459 -3.235 RESID 90 (V): HA 4.138 4.138 3.853 0.285 RESID 90 (V): C 176.018 176.018 174.728 1.290 RESID 90 (V): CA 62.425 62.425 62.453 -0.028 RESID 90 (V): CB 32.616 32.616 32.387 0.229 RESID 90 (V): H 7.944 7.944 7.716 0.228 RESID 91 (E): N 124.313 124.313 123.575 0.738 RESID 91 (E): HA 4.606 4.606 4.645 -0.039 RESID 91 (E): CA 54.176 54.176 53.332 0.844 RESID 91 (E): CB 29.760 29.760 29.890 -0.130 RESID 91 (E): H 8.423 8.423 8.343 0.080 RESID 92 (P): HA 4.337 4.337 4.545 -0.208 RESID 92 (P): C 176.504 176.504 175.682 0.822 RESID 92 (P): CA 63.372 63.372 63.219 0.152 RESID 92 (P): CB 32.167 32.167 32.326 -0.159 RESID 93 (D): N 120.275 120.275 123.310 -3.035 RESID 93 (D): HA 4.572 4.572 4.681 -0.109 RESID 93 (D): CA 53.970 53.970 52.924 1.046 RESID 93 (D): CB 41.515 41.515 42.943 -1.428 RESID 93 (D): H 8.286 8.286 8.035 0.251 RESID 94 (D): N 121.181 121.181 116.724 4.457 RESID 94 (D): HA 4.565 4.565 4.517 0.048 RESID 94 (D): C 176.474 176.474 177.099 -0.625 RESID 94 (D): CA 54.373 54.373 55.535 -1.162 RESID 94 (D): CB 41.225 41.225 41.215 0.010 RESID 94 (D): H 8.259 8.259 8.609 -0.350 RESID 95 (N): N 118.728 118.728 118.764 -0.036 RESID 95 (N): HA 4.694 4.694 4.593 0.101 RESID 95 (N): C 176.272 176.272 178.130 -1.858 RESID 95 (N): CA 53.986 53.986 55.527 -1.541 RESID 95 (N): CB 38.729 38.729 38.302 0.427 RESID 95 (N): H 8.474 8.474 8.504 -0.030 RESID 96 (T): N 113.868 113.868 115.801 -1.933 RESID 96 (T): HA 4.220 4.220 4.156 0.064 RESID 96 (T): C 175.107 175.107 175.725 -0.618 RESID 96 (T): CA 63.200 63.200 65.462 -2.262 RESID 96 (T): CB 69.475 69.475 68.593 0.882 RESID 96 (T): H 8.263 8.263 8.964 -0.701 RESID 97 (N): N 119.954 119.954 118.628 1.326 RESID 97 (N): HA 4.616 4.616 4.494 0.122 RESID 97 (N): C 176.275 176.275 176.530 -0.255 RESID 97 (N): CA 53.956 53.956 54.563 -0.607 RESID 97 (N): CB 38.692 38.692 38.204 0.488 RESID 97 (N): H 8.431 8.431 7.764 0.667 RESID 98 (G): N 108.847 108.847 106.037 2.810 RESID 98 (G): C 175.533 175.533 175.340 0.193 RESID 98 (G): CA 46.011 46.011 46.525 -0.513 RESID 98 (G): H 8.338 8.338 7.800 0.538 RESID 99 (F): N 118.492 118.492 120.514 -2.022 RESID 99 (F): HA 4.248 4.248 4.302 -0.054 RESID 99 (F): CA 60.959 60.959 58.896 2.063 RESID 99 (F): CB 38.159 38.159 39.274 -1.115 RESID 99 (F): H 8.370 8.370 8.015 0.355 RESID 100 (K): N 120.987 120.987 121.243 -0.256 RESID 100 (K): H 8.256 8.256 8.530 -0.274 RESID 101 (G): N 108.186 108.186 106.367 1.819 RESID 101 (G): C 177.075 177.075 175.770 1.305 RESID 101 (G): CA 46.902 46.902 46.013 0.889 RESID 101 (G): H 8.300 8.300 7.991 0.309 RESID 102 (L): N 121.439 121.439 123.550 -2.111 RESID 102 (L): HA 4.097 4.097 4.106 -0.010 RESID 102 (L): C 179.836 179.836 178.316 1.520 RESID 102 (L): CA 57.358 57.358 57.645 -0.286 RESID 102 (L): CB 41.770 41.770 42.097 -0.327 RESID 102 (L): H 7.777 7.777 7.663 0.114 RESID 103 (M): N 122.290 122.290 117.274 5.016 RESID 103 (M): HA 4.220 4.220 3.967 0.253 RESID 103 (M): C 177.739 177.739 177.926 -0.187 RESID 103 (M): CA 58.739 58.739 57.991 0.748 RESID 103 (M): CB 31.895 31.895 31.587 0.308 RESID 103 (M): H 8.409 8.409 8.135 0.274 RESID 104 (K): N 119.750 119.750 117.484 2.266 RESID 104 (K): HA 4.067 4.067 4.065 0.002 RESID 104 (K): C 179.301 179.301 179.376 -0.075 RESID 104 (K): CA 59.764 59.764 58.202 1.562 RESID 104 (K): CB 32.047 32.047 31.879 0.168 RESID 104 (K): H 7.916 7.916 7.369 0.547 RESID 105 (R): N 117.967 117.967 119.640 -1.673 RESID 105 (R): HA 4.026 4.026 4.174 -0.148 RESID 105 (R): C 178.777 178.777 178.877 -0.100 RESID 105 (R): CA 59.364 59.364 59.487 -0.123 RESID 105 (R): CB 30.997 30.997 30.328 0.669 RESID 105 (R): H 7.719 7.719 8.300 -0.581 RESID 106 (T): N 117.211 117.211 112.819 4.392 RESID 106 (T): HA 4.301 4.301 4.203 0.098 RESID 106 (T): C 176.254 176.254 176.123 0.131 RESID 106 (T): CA 67.860 67.860 66.361 1.500 RESID 106 (T): CB 67.860 67.860 68.625 -0.765 RESID 106 (T): H 8.152 8.152 8.274 -0.122 RESID 107 (T): N 117.939 117.939 116.575 1.364 RESID 107 (T): HA 3.971 3.971 3.960 0.011 RESID 107 (T): C 176.780 176.780 176.596 0.184 RESID 107 (T): CA 66.822 66.822 66.247 0.575 RESID 107 (T): CB 68.818 68.818 68.830 -0.012 RESID 107 (T): H 8.651 8.651 7.658 0.993 RESID 108 (K): N 120.867 120.867 119.551 1.316 RESID 108 (K): HA 4.022 4.022 4.107 -0.085 RESID 108 (K): C 179.045 179.045 178.127 0.918 RESID 108 (K): CA 59.834 59.834 58.651 1.183 RESID 108 (K): CB 32.473 32.473 32.151 0.322 RESID 108 (K): H 7.694 7.694 7.601 0.093 RESID 109 (L): N 119.472 119.472 118.180 1.292 RESID 109 (L): HA 4.321 4.321 4.186 0.135 RESID 109 (L): C 179.974 179.974 178.796 1.178 RESID 109 (L): CA 57.593 57.593 56.866 0.727 RESID 109 (L): CB 41.860 41.860 42.368 -0.508 RESID 109 (L): H 7.559 7.559 7.606 -0.047 RESID 110 (L): N 121.832 121.832 119.877 1.955 RESID 110 (L): HA 4.191 4.191 4.114 0.077 RESID 110 (L): C 178.101 178.101 177.765 0.336 RESID 110 (L): CA 57.892 57.892 57.526 0.366 RESID 110 (L): CB 41.884 41.884 41.128 0.756 RESID 110 (L): H 8.567 8.567 8.301 0.266 RESID 111 (K): N 117.972 117.972 118.279 -0.307 RESID 111 (K): HA 3.979 3.979 3.989 -0.010 RESID 111 (K): C 177.677 177.677 177.768 -0.091 RESID 111 (K): CA 58.785 58.785 59.026 -0.241 RESID 111 (K): CB 32.209 32.209 31.755 0.455 RESID 111 (K): H 7.965 7.965 7.739 0.226 RESID 112 (K): N 115.433 115.433 117.618 -2.185 RESID 112 (K): HA 4.110 4.110 4.040 0.070 RESID 112 (K): C 178.270 178.270 178.120 0.150 RESID 112 (K): CA 58.951 58.951 58.865 0.086 RESID 112 (K): CB 32.791 32.791 32.912 -0.121 RESID 112 (K): H 7.334 7.334 7.536 -0.202 RESID 113 (V): N 114.861 114.861 117.631 -2.770 RESID 113 (V): HA 3.831 3.831 3.989 -0.158 RESID 113 (V): C 176.999 176.999 177.909 -0.910 RESID 113 (V): CA 63.505 63.505 65.215 -1.710 RESID 113 (V): CB 32.287 32.287 31.039 1.248 RESID 113 (V): H 7.298 7.298 7.484 -0.186 RESID 114 (V): N 121.457 121.457 114.252 7.205 RESID 114 (V): HA 3.722 3.722 3.832 -0.110 RESID 114 (V): C 177.737 177.737 177.419 0.318 RESID 114 (V): CA 65.224 65.224 65.254 -0.030 RESID 114 (V): CB 31.753 31.753 30.686 1.067 RESID 114 (V): H 7.855 7.855 8.318 -0.463 RESID 115 (D): N 120.804 120.804 122.806 -2.002 RESID 115 (D): HA 4.455 4.455 4.495 -0.040 RESID 115 (D): C 177.380 177.380 177.653 -0.273 RESID 115 (D): CA 55.921 55.921 56.798 -0.877 RESID 115 (D): CB 40.372 40.372 41.077 -0.705 RESID 115 (D): H 8.311 8.311 7.831 0.480 RESID 116 (K): N 119.582 119.582 117.384 2.198 RESID 116 (K): HA 4.095 4.095 4.299 -0.204 RESID 116 (K): C 177.077 177.077 179.107 -2.030 RESID 116 (K): CA 57.711 57.711 57.666 0.045 RESID 116 (K): CB 33.488 33.488 33.003 0.485 RESID 116 (K): H 7.639 7.639 7.747 -0.108 RESID 117 (H): N 115.246 115.246 116.567 -1.321 RESID 117 (H): HA 4.625 4.625 4.440 0.185 RESID 117 (H): C 175.497 175.497 176.734 -1.237 RESID 117 (H): CA 56.175 56.175 57.368 -1.193 RESID 117 (H): CB 30.475 30.475 30.354 0.121 RESID 117 (H): H 8.108 8.108 8.031 0.077 RESID 118 (G): N 109.944 109.944 108.008 1.936 RESID 118 (G): C 174.093 174.093 174.642 -0.549 RESID 118 (G): CA 46.064 46.064 45.521 0.543 RESID 118 (G): H 8.153 8.153 8.104 0.049 RESID 119 (I): N 118.468 118.468 120.353 -1.885 RESID 119 (I): HA 4.122 4.122 3.962 0.160 RESID 119 (I): C 174.777 174.777 176.905 -2.128 RESID 119 (I): CA 61.101 61.101 61.439 -0.338 RESID 119 (I): CB 38.631 38.631 37.484 1.147 RESID 119 (I): H 7.828 7.828 7.303 0.525 N HA C CA CB H RESID 5 (A): 4.037 -0.314 -0.349 1.686 0.303 0.395 RESID 6 (G): -0.902 ----- -0.275 -1.217 ----- 0.549 RESID 7 (A): -0.123 0.052 0.257 -0.743 0.401 -0.041 RESID 8 (I): -1.163 0.036 -1.187 -1.034 -1.867 0.529 RESID 9 (A): -1.231 -0.098 1.068 0.167 0.005 0.277 RESID 10 (K): -3.722 0.035 -0.100 -0.043 0.474 -0.441 RESID 11 (L): 0.362 -0.068 -0.424 0.153 1.305 0.449 RESID 12 (I): -2.692 -0.183 ----- 1.467 1.687 -0.181 RESID 13 (P): ----- 0.106 0.297 0.077 -0.237 ----- RESID 14 (K): -0.287 0.072 0.153 0.779 1.210 -0.713 RESID 15 (L): 1.721 -0.385 -0.325 1.309 -0.177 0.537 RESID 16 (G): -4.651 ----- 1.114 0.371 ----- 0.375 RESID 17 (E): -0.067 0.079 0.845 -0.342 -0.306 0.121 RESID 18 (L): 0.395 -0.241 -0.104 0.805 -0.168 -0.135 RESID 19 (L): -4.594 -0.067 -0.463 -0.890 0.379 -0.007 RESID 20 (V): -1.923 0.318 0.707 -1.384 0.585 -0.598 RESID 21 (G): 0.415 ----- -0.510 0.280 ----- -0.302 RESID 22 (E): -2.166 -0.301 0.405 0.355 -0.700 0.266 RESID 23 (Y): 1.942 -0.489 1.229 0.412 -0.364 0.189 RESID 24 (K): -0.809 -0.319 1.118 0.215 -0.349 0.043 RESID 25 (L): 1.473 -0.083 1.610 1.141 -1.323 0.532 RESID 26 (H): 3.260 -0.037 -0.059 0.346 0.648 0.493 RESID 27 (K): 4.583 -0.413 0.361 1.348 -0.279 0.158 RESID 28 (G): 5.060 ----- -0.011 0.466 ----- 1.200 RESID 29 (V): 0.697 0.391 0.227 -0.389 0.087 0.117 RESID 30 (K): 1.424 -0.086 -0.113 1.814 1.397 -0.126 RESID 31 (K): -0.343 -0.041 -1.152 -0.453 -0.075 -0.120 RESID 32 (N): -0.511 0.319 0.961 0.772 0.155 -0.281 RESID 33 (I): 0.836 -0.395 -0.290 2.950 0.297 1.104 RESID 34 (E): 0.742 -0.075 0.774 0.453 0.958 -0.137 RESID 35 (D): 0.366 -0.117 0.105 0.619 -0.959 0.969 RESID 36 (L): 2.089 -0.325 -1.202 0.286 -0.291 0.462 RESID 37 (L): 0.053 -0.174 -0.152 0.642 0.596 0.531 RESID 38 (K): -1.136 0.014 0.473 0.100 0.005 0.008 RESID 39 (E): -0.321 0.225 0.637 -0.668 -0.018 -0.008 RESID 40 (L): -0.292 -0.191 0.961 0.765 0.603 0.891 RESID 41 (K): 1.950 -0.105 1.409 1.305 -0.003 0.315 RESID 42 (T): 7.916 -0.206 0.299 1.325 -0.960 0.463 RESID 43 (M): 0.905 0.060 -0.690 -0.324 1.359 1.139 RESID 44 (N): 0.562 0.144 -0.887 0.502 0.529 0.569 RESID 45 (A): -2.235 -0.098 1.402 0.938 -0.599 0.237 RESID 46 (A): -1.339 0.167 0.128 -0.006 0.009 0.294 RESID 47 (L): 3.566 0.303 2.160 0.029 0.574 0.975 RESID 48 (I): 2.728 0.040 0.297 0.101 0.285 1.319 RESID 49 (K): 0.183 -0.130 0.728 -0.315 -0.822 -0.135 RESID 50 (I): 5.373 -0.436 0.309 0.273 0.234 -0.467 RESID 51 (G): -0.271 ----- -0.397 0.394 ----- 0.204 RESID 52 (E): -0.782 0.121 -0.124 -0.963 0.063 -0.105 RESID 53 (V): 7.031 -0.139 ----- 1.155 0.868 0.089 RESID 54 (P): ----- -0.118 ----- 0.070 0.570 ----- RESID 55 (P): ----- -0.148 0.174 0.502 0.142 ----- RESID 56 (D): -5.127 -0.042 -0.263 -0.851 -1.194 -0.270 RESID 57 (Q): 0.776 -0.098 0.448 0.275 -0.076 0.492 RESID 58 (L): 0.859 0.047 0.800 0.692 -0.028 -0.101 RESID 59 (D): 6.468 -0.129 0.290 0.409 -1.538 1.109 RESID 60 (S): 0.801 -0.094 0.421 0.920 -0.656 0.024 RESID 61 (Q): 0.139 0.178 0.852 -0.169 -0.348 0.266 RESID 62 (D): 3.830 0.079 -0.076 -0.097 0.441 -0.315 RESID 63 (K): 1.484 -0.135 -0.254 0.918 0.320 0.033 RESID 64 (L): -0.309 0.103 0.694 -0.358 0.472 0.497 RESID 65 (W): -0.945 0.120 0.005 0.866 -0.215 0.136 RESID 66 (A): 0.961 0.088 1.164 1.005 -0.244 0.661 RESID 67 (D): -0.361 0.166 0.543 0.208 -0.550 0.247 RESID 68 (E): 2.903 -0.258 0.717 0.918 -0.151 0.166 RESID 69 (V): 4.233 -0.513 0.129 0.684 -0.090 1.143 RESID 70 (R): 1.137 -0.368 0.355 0.821 -0.752 -0.204 RESID 71 (E): -1.168 0.165 0.125 0.695 0.666 -0.346 RESID 72 (L): 0.214 0.032 -0.356 0.407 -0.257 0.504 RESID 73 (S): -0.824 -0.284 -0.723 0.832 -0.633 0.035 RESID 74 (Y): 0.669 0.268 1.176 -0.003 -0.696 -0.659 RESID 75 (V): 3.655 0.143 1.920 0.942 -0.127 -0.280 RESID 76 (I): -0.500 0.075 -1.009 1.188 0.095 0.795 RESID 77 (E): 0.728 -0.241 -1.128 1.157 0.632 0.549 RESID 78 (D): -2.066 0.004 -0.531 0.682 1.130 0.043 RESID 79 (A): -1.146 0.002 1.475 0.075 0.072 -0.293 RESID 80 (V): 6.695 -0.192 -0.681 2.297 -0.544 1.228 RESID 81 (D): -0.308 0.107 1.572 0.796 -0.604 0.496 RESID 82 (K): 0.283 -0.081 0.993 1.145 0.771 0.378 RESID 83 (F): 1.998 -0.127 -0.051 -0.070 -0.277 0.172 RESID 84 (L): 0.365 -0.495 0.543 -0.076 1.185 0.609 RESID 85 (V): -4.776 0.258 0.202 -2.042 0.026 -0.551 RESID 86 (R): 3.413 0.230 -1.420 -2.381 0.043 0.247 RESID 87 (V): 2.242 0.047 -0.763 -1.732 0.909 0.154 RESID 88 (H): 1.747 0.142 -0.210 -0.138 -1.092 -0.157 RESID 89 (G): 2.215 ----- -0.510 -0.076 ----- -0.088 RESID 90 (V): -3.235 0.285 1.290 -0.028 0.229 0.228 RESID 91 (E): 0.738 -0.039 ----- 0.844 -0.130 0.080 RESID 92 (P): ----- -0.208 0.822 0.152 -0.159 ----- RESID 93 (D): -3.035 -0.109 ----- 1.046 -1.428 0.251 RESID 94 (D): 4.457 0.048 -0.625 -1.162 0.010 -0.350 RESID 95 (N): -0.036 0.101 -1.858 -1.541 0.427 -0.030 RESID 96 (T): -1.933 0.064 -0.618 -2.262 0.882 -0.701 RESID 97 (N): 1.326 0.122 -0.255 -0.607 0.488 0.667 RESID 98 (G): 2.810 ----- 0.193 -0.513 ----- 0.538 RESID 99 (F): -2.022 -0.054 ----- 2.063 -1.115 0.355 RESID 100 (K): -0.256 ----- ----- ----- ----- -0.274 RESID 101 (G): 1.819 ----- 1.305 0.889 ----- 0.309 RESID 102 (L): -2.111 -0.010 1.520 -0.286 -0.327 0.114 RESID 103 (M): 5.016 0.253 -0.187 0.748 0.308 0.274 RESID 104 (K): 2.266 0.002 -0.075 1.562 0.168 0.547 RESID 105 (R): -1.673 -0.148 -0.100 -0.123 0.669 -0.581 RESID 106 (T): 4.392 0.098 0.131 1.500 -0.765 -0.122 RESID 107 (T): 1.364 0.011 0.184 0.575 -0.012 0.993 RESID 108 (K): 1.316 -0.085 0.918 1.183 0.322 0.093 RESID 109 (L): 1.292 0.135 1.178 0.727 -0.508 -0.047 RESID 110 (L): 1.955 0.077 0.336 0.366 0.756 0.266 RESID 111 (K): -0.307 -0.010 -0.091 -0.241 0.455 0.226 RESID 112 (K): -2.185 0.070 0.150 0.086 -0.121 -0.202 RESID 113 (V): -2.770 -0.158 -0.910 -1.710 1.248 -0.186 RESID 114 (V): 7.205 -0.110 0.318 -0.030 1.067 -0.463 RESID 115 (D): -2.002 -0.040 -0.273 -0.877 -0.705 0.480 RESID 116 (K): 2.198 -0.204 -2.030 0.045 0.485 -0.108 RESID 117 (H): -1.321 0.185 -1.237 -1.193 0.121 0.077 RESID 118 (G): 1.936 ----- -0.549 0.543 ----- 0.049 RESID 119 (I): -1.885 0.160 -2.128 -0.338 1.147 0.525 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 111 Average Difference: -0.664 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 124 Average Difference: -0.001 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 109 Average Difference: -0.136 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 115 Average Difference: -0.242 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.684 ppm Count: 106 Average Difference: -0.063 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 111 Average Difference: -0.196 +/- 0.448 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.600 0.149 RESID 4 (N): C 175.260 175.260 175.538 -0.278 RESID 4 (N): CA 53.831 53.831 54.361 -0.530 RESID 4 (N): CB 38.681 38.681 38.272 0.409 RESID 5 (A): N 123.648 123.648 122.030 1.618 RESID 5 (A): HA 4.290 4.290 4.591 -0.301 RESID 5 (A): C 178.256 178.256 178.379 -0.123 RESID 5 (A): CA 53.081 53.081 51.492 1.589 RESID 5 (A): CB 19.025 19.025 19.208 -0.183 RESID 5 (A): H 8.520 8.520 7.662 0.858 RESID 6 (G): N 107.044 107.044 107.761 -0.717 RESID 6 (G): C 174.961 174.961 175.281 -0.320 RESID 6 (G): CA 45.830 45.830 47.008 -1.178 RESID 6 (G): H 8.350 8.350 7.773 0.577 RESID 7 (A): N 123.366 123.366 123.742 -0.376 RESID 7 (A): HA 4.216 4.216 4.125 0.091 RESID 7 (A): C 179.006 179.006 178.626 0.380 RESID 7 (A): CA 53.703 53.703 54.660 -0.957 RESID 7 (A): CB 18.844 18.844 18.291 0.553 RESID 7 (A): H 8.078 8.078 7.939 0.139 RESID 8 (I): N 117.376 117.376 118.424 -1.048 RESID 8 (I): HA 3.780 3.780 3.725 0.055 RESID 8 (I): C 177.032 177.032 178.279 -1.247 RESID 8 (I): CA 63.158 63.158 64.314 -1.156 RESID 8 (I): CB 36.289 36.289 37.930 -1.641 RESID 8 (I): H 7.943 7.943 7.738 0.205 RESID 9 (A): N 121.414 121.414 122.608 -1.194 RESID 9 (A): HA 3.933 3.933 4.070 -0.137 RESID 9 (A): C 180.515 180.515 179.361 1.154 RESID 9 (A): CA 55.098 55.098 54.988 0.110 RESID 9 (A): CB 18.161 18.161 18.002 0.159 RESID 9 (A): H 8.062 8.062 8.612 -0.550 RESID 10 (K): N 114.594 114.594 118.372 -3.778 RESID 10 (K): HA 4.164 4.164 4.113 0.051 RESID 10 (K): C 178.099 178.099 178.126 -0.027 RESID 10 (K): CA 57.840 57.840 58.381 -0.541 RESID 10 (K): CB 32.469 32.469 32.222 0.247 RESID 10 (K): H 7.554 7.554 7.657 -0.103 RESID 11 (L): N 119.662 119.662 119.006 0.656 RESID 11 (L): HA 4.078 4.078 4.138 -0.060 RESID 11 (L): C 177.930 177.930 177.917 0.013 RESID 11 (L): CA 56.556 56.556 55.940 0.616 RESID 11 (L): CB 43.088 43.088 41.650 1.438 RESID 11 (L): H 7.814 7.814 7.611 0.203 RESID 12 (I): N 117.945 117.945 120.580 -2.635 RESID 12 (I): HA 3.692 3.692 3.922 -0.230 RESID 12 (I): CA 67.629 67.629 65.905 1.724 RESID 12 (I): CB 36.410 36.410 34.779 1.631 RESID 12 (I): H 7.426 7.426 7.484 -0.058 RESID 13 (P): HA 4.403 4.403 4.317 0.086 RESID 13 (P): C 179.030 179.030 178.704 0.326 RESID 13 (P): CA 65.244 65.244 64.978 0.266 RESID 13 (P): CB 30.809 30.809 30.976 -0.167 RESID 14 (K): N 117.855 117.855 118.125 -0.270 RESID 14 (K): HA 4.145 4.145 4.081 0.064 RESID 14 (K): C 178.565 178.565 178.280 0.285 RESID 14 (K): CA 59.433 59.433 58.776 0.657 RESID 14 (K): CB 32.925 32.925 31.910 1.015 RESID 14 (K): H 6.685 6.685 7.598 -0.913 RESID 15 (L): N 118.008 118.008 116.765 1.243 RESID 15 (L): HA 4.003 4.003 4.420 -0.417 RESID 15 (L): C 178.662 178.662 179.077 -0.415 RESID 15 (L): CA 57.712 57.712 56.302 1.410 RESID 15 (L): CB 41.999 41.999 42.116 -0.117 RESID 15 (L): H 8.148 8.148 7.474 0.674 RESID 16 (G): N 103.895 103.895 108.785 -4.890 RESID 16 (G): C 176.838 176.838 176.479 0.359 RESID 16 (G): CA 47.365 47.365 47.058 0.307 RESID 16 (G): H 8.104 8.104 7.739 0.365 RESID 17 (E): N 121.655 121.655 122.209 -0.554 RESID 17 (E): HA 4.133 4.133 4.182 -0.049 RESID 17 (E): C 179.007 179.007 177.926 1.081 RESID 17 (E): CA 58.811 58.811 59.018 -0.207 RESID 17 (E): CB 29.133 29.133 29.807 -0.674 RESID 17 (E): H 7.817 7.817 7.708 0.109 RESID 18 (L): N 117.834 117.834 118.497 -0.663 RESID 18 (L): HA 4.118 4.118 4.523 -0.405 RESID 18 (L): C 177.658 177.658 177.569 0.089 RESID 18 (L): CA 57.029 57.029 55.385 1.644 RESID 18 (L): CB 41.670 41.670 42.052 -0.382 RESID 18 (L): H 7.389 7.389 7.862 -0.473 RESID 19 (L): N 113.694 113.694 117.613 -3.919 RESID 19 (L): HA 4.162 4.162 4.481 -0.319 RESID 19 (L): C 178.123 178.123 177.775 0.348 RESID 19 (L): CA 55.852 55.852 55.026 0.826 RESID 19 (L): CB 42.220 42.220 41.616 0.604 RESID 19 (L): H 7.269 7.269 7.719 -0.450 RESID 20 (V): N 112.778 112.778 113.977 -1.199 RESID 20 (V): HA 4.443 4.443 4.063 0.380 RESID 20 (V): C 177.021 177.021 177.295 -0.274 RESID 20 (V): CA 61.855 61.855 63.777 -1.922 RESID 20 (V): CB 32.778 32.778 32.220 0.558 RESID 20 (V): H 7.356 7.356 7.232 0.124 RESID 21 (G): N 108.962 108.962 108.273 0.689 RESID 21 (G): C 173.813 173.813 174.299 -0.486 RESID 21 (G): CA 45.046 45.046 45.505 -0.459 RESID 21 (G): H 7.925 7.925 8.414 -0.489 RESID 22 (E): N 120.607 120.607 119.972 0.635 RESID 22 (E): HA 4.278 4.278 4.492 -0.214 RESID 22 (E): C 175.869 175.869 175.063 0.806 RESID 22 (E): CA 56.030 56.030 55.460 0.570 RESID 22 (E): CB 28.681 28.681 29.301 -0.620 RESID 22 (E): H 8.300 8.300 8.570 -0.270 RESID 23 (Y): N 120.738 120.738 121.186 -0.448 RESID 23 (Y): HA 4.557 4.557 4.711 -0.154 RESID 23 (Y): C 175.264 175.264 175.573 -0.309 RESID 23 (Y): CA 57.561 57.561 57.083 0.478 RESID 23 (Y): CB 39.246 39.246 40.350 -1.105 RESID 23 (Y): H 7.756 7.756 7.867 -0.111 RESID 24 (K): N 122.095 122.095 122.501 -0.406 RESID 24 (K): HA 4.183 4.183 4.735 -0.552 RESID 24 (K): C 175.742 175.742 174.945 0.797 RESID 24 (K): CA 56.118 56.118 56.141 -0.023 RESID 24 (K): CB 30.719 30.719 31.420 -0.701 RESID 24 (K): H 8.692 8.692 8.655 0.037 RESID 25 (L): N 121.123 121.123 116.985 4.138 RESID 25 (L): HA 4.492 4.492 4.569 -0.077 RESID 25 (L): C 177.487 177.487 175.897 1.590 RESID 25 (L): CA 54.334 54.334 53.583 0.751 RESID 25 (L): CB 43.758 43.758 42.526 1.232 RESID 25 (L): H 8.088 8.088 7.387 0.701 RESID 26 (H): N 122.993 122.993 118.527 4.466 RESID 26 (H): HA 4.501 4.501 4.552 -0.051 RESID 26 (H): C 176.716 176.716 176.766 -0.050 RESID 26 (H): CA 57.197 57.197 56.014 1.183 RESID 26 (H): CB 31.357 31.357 30.501 0.856 RESID 26 (H): H 8.882 8.882 8.145 0.737 RESID 27 (K): N 124.894 124.894 124.515 0.379 RESID 27 (K): HA 3.948 3.948 4.253 -0.305 RESID 27 (K): C 178.873 178.873 177.762 1.111 RESID 27 (K): CA 60.011 60.011 58.038 1.973 RESID 27 (K): CB 32.442 32.442 32.408 0.034 RESID 27 (K): H 8.699 8.699 8.618 0.081 RESID 28 (G): N 111.258 111.258 105.539 5.719 RESID 28 (G): C 176.131 176.131 175.397 0.734 RESID 28 (G): CA 46.490 46.490 45.873 0.617 RESID 28 (G): H 9.814 9.814 8.321 1.493 RESID 29 (V): N 122.719 122.719 122.226 0.493 RESID 29 (V): HA 3.892 3.892 3.506 0.386 RESID 29 (V): C 177.628 177.628 177.269 0.359 RESID 29 (V): CA 65.520 65.520 65.869 -0.349 RESID 29 (V): CB 31.742 31.742 31.780 -0.038 RESID 29 (V): H 7.431 7.431 7.410 0.021 RESID 30 (K): N 119.791 119.791 117.605 2.186 RESID 30 (K): HA 3.635 3.635 4.117 -0.482 RESID 30 (K): C 177.666 177.666 178.001 -0.335 RESID 30 (K): CA 61.024 61.024 58.975 2.049 RESID 30 (K): CB 32.405 32.405 31.471 0.934 RESID 30 (K): H 8.255 8.255 8.316 -0.061 RESID 31 (K): N 117.918 117.918 118.463 -0.545 RESID 31 (K): HA 4.116 4.116 3.964 0.152 RESID 31 (K): C 177.784 177.784 179.042 -1.258 RESID 31 (K): CA 58.703 58.703 59.146 -0.443 RESID 31 (K): CB 31.845 31.845 32.007 -0.162 RESID 31 (K): H 7.689 7.689 7.670 0.019 RESID 32 (N): N 116.347 116.347 117.352 -1.005 RESID 32 (N): HA 4.520 4.520 4.482 0.038 RESID 32 (N): C 177.764 177.764 177.203 0.561 RESID 32 (N): CA 56.315 56.315 55.247 1.068 RESID 32 (N): CB 38.632 38.632 38.445 0.187 RESID 32 (N): H 7.556 7.556 7.748 -0.192 RESID 33 (I): N 120.592 120.592 119.344 1.248 RESID 33 (I): HA 3.282 3.282 3.785 -0.503 RESID 33 (I): C 177.074 177.074 177.741 -0.667 RESID 33 (I): CA 65.888 65.888 63.207 2.681 RESID 33 (I): CB 37.178 37.178 37.029 0.149 RESID 33 (I): H 8.236 8.236 7.478 0.758 RESID 34 (E): N 120.595 120.595 120.038 0.557 RESID 34 (E): HA 3.788 3.788 3.903 -0.115 RESID 34 (E): C 179.739 179.739 177.801 1.938 RESID 34 (E): CA 60.239 60.239 59.565 0.674 RESID 34 (E): CB 29.845 29.845 28.605 1.240 RESID 34 (E): H 8.551 8.551 7.993 0.558 RESID 35 (D): N 120.600 120.600 120.277 0.323 RESID 35 (D): HA 4.412 4.412 4.316 0.096 RESID 35 (D): C 178.681 178.681 178.390 0.291 RESID 35 (D): CA 57.462 57.462 57.176 0.286 RESID 35 (D): CB 39.750 39.750 40.321 -0.571 RESID 35 (D): H 8.670 8.670 7.516 1.154 RESID 36 (L): N 123.004 123.004 120.484 2.520 RESID 36 (L): HA 4.095 4.095 4.444 -0.349 RESID 36 (L): C 178.035 178.035 179.476 -1.441 RESID 36 (L): CA 58.028 58.028 57.392 0.636 RESID 36 (L): CB 41.876 41.876 42.168 -0.292 RESID 36 (L): H 8.166 8.166 7.452 0.714 RESID 37 (L): N 120.178 120.178 119.623 0.555 RESID 37 (L): HA 3.856 3.856 3.960 -0.104 RESID 37 (L): C 178.128 178.128 178.432 -0.304 RESID 37 (L): CA 58.675 58.675 58.103 0.571 RESID 37 (L): CB 42.155 42.155 41.532 0.623 RESID 37 (L): H 8.736 8.736 7.595 1.141 RESID 38 (K): N 118.110 118.110 117.940 0.170 RESID 38 (K): HA 3.933 3.933 3.932 0.001 RESID 38 (K): C 179.533 179.533 178.951 0.582 RESID 38 (K): CA 60.273 60.273 59.993 0.280 RESID 38 (K): CB 32.277 32.277 32.274 0.003 RESID 38 (K): H 7.770 7.770 8.324 -0.554 RESID 39 (E): N 119.265 119.265 119.581 -0.316 RESID 39 (E): HA 4.302 4.302 4.154 0.148 RESID 39 (E): C 179.720 179.720 179.116 0.604 RESID 39 (E): CA 58.758 58.758 59.249 -0.491 RESID 39 (E): CB 29.590 29.590 29.877 -0.286 RESID 39 (E): H 7.709 7.709 7.682 0.027 RESID 40 (L): N 119.007 119.007 119.720 -0.713 RESID 40 (L): HA 4.050 4.050 4.130 -0.080 RESID 40 (L): C 179.690 179.690 179.015 0.675 RESID 40 (L): CA 57.651 57.651 57.383 0.268 RESID 40 (L): CB 41.685 41.685 41.394 0.291 RESID 40 (L): H 8.851 8.851 8.242 0.609 RESID 41 (K): N 120.500 120.500 119.230 1.270 RESID 41 (K): HA 3.952 3.952 3.992 -0.040 RESID 41 (K): C 180.223 180.223 178.828 1.395 RESID 41 (K): CA 60.891 60.891 60.228 0.663 RESID 41 (K): CB 32.067 32.067 32.254 -0.187 RESID 41 (K): H 8.482 8.482 8.467 0.015 RESID 42 (T): N 119.555 119.555 111.258 8.297 RESID 42 (T): HA 4.000 4.000 4.224 -0.224 RESID 42 (T): C 176.633 176.633 176.411 0.222 RESID 42 (T): CA 66.574 66.574 64.917 1.657 RESID 42 (T): CB 67.924 67.924 68.538 -0.614 RESID 42 (T): H 7.863 7.863 7.544 0.319 RESID 43 (M): N 122.839 122.839 122.396 0.443 RESID 43 (M): HA 4.022 4.022 3.999 0.023 RESID 43 (M): C 177.290 177.290 178.122 -0.832 RESID 43 (M): CA 59.731 59.731 60.312 -0.581 RESID 43 (M): CB 33.610 33.610 32.324 1.286 RESID 43 (M): H 8.714 8.714 7.543 1.171 RESID 44 (N): N 118.049 118.049 117.803 0.246 RESID 44 (N): HA 4.374 4.374 4.367 0.007 RESID 44 (N): C 176.297 176.297 177.363 -1.066 RESID 44 (N): CA 56.894 56.894 56.470 0.424 RESID 44 (N): CB 39.406 39.406 38.586 0.820 RESID 44 (N): H 8.988 8.988 8.462 0.526 RESID 45 (A): N 119.260 119.260 121.028 -1.768 RESID 45 (A): HA 4.066 4.066 4.219 -0.153 RESID 45 (A): C 180.476 180.476 179.152 1.324 RESID 45 (A): CA 55.268 55.268 54.384 0.884 RESID 45 (A): CB 17.688 17.688 18.216 -0.528 RESID 45 (A): H 7.675 7.675 7.463 0.212 RESID 46 (A): N 121.126 121.126 123.349 -2.223 RESID 46 (A): HA 4.116 4.116 4.075 0.041 RESID 46 (A): C 179.314 179.314 179.127 0.187 RESID 46 (A): CA 54.986 54.986 55.284 -0.298 RESID 46 (A): CB 18.222 18.222 18.583 -0.361 RESID 46 (A): H 7.872 7.872 7.657 0.215 RESID 47 (L): N 119.328 119.328 116.199 3.129 RESID 47 (L): HA 4.191 4.191 3.987 0.204 RESID 47 (L): C 180.403 180.403 178.510 1.893 RESID 47 (L): CA 58.046 58.046 57.999 0.047 RESID 47 (L): CB 41.950 41.950 41.344 0.606 RESID 47 (L): H 8.529 8.529 7.650 0.879 RESID 48 (I): N 121.653 121.653 118.558 3.095 RESID 48 (I): HA 3.702 3.702 3.696 0.006 RESID 48 (I): C 178.730 178.730 178.123 0.607 RESID 48 (I): CA 64.910 64.910 64.619 0.291 RESID 48 (I): CB 37.912 37.912 37.673 0.239 RESID 48 (I): H 8.386 8.386 7.120 1.266 RESID 49 (K): N 119.896 119.896 119.047 0.849 RESID 49 (K): HA 4.043 4.043 4.160 -0.117 RESID 49 (K): C 179.999 179.999 179.595 0.404 RESID 49 (K): CA 59.057 59.057 59.326 -0.269 RESID 49 (K): CB 31.961 31.961 32.811 -0.850 RESID 49 (K): H 7.456 7.456 7.532 -0.076 RESID 50 (I): N 119.964 119.964 116.203 3.761 RESID 50 (I): HA 3.736 3.736 4.097 -0.361 RESID 50 (I): C 177.960 177.960 177.938 0.022 RESID 50 (I): CA 64.349 64.349 64.149 0.200 RESID 50 (I): CB 38.132 38.132 37.681 0.451 RESID 50 (I): H 8.154 8.154 8.763 -0.609 RESID 51 (G): N 106.709 106.709 107.635 -0.926 RESID 51 (G): C 174.461 174.461 175.099 -0.638 RESID 51 (G): CA 45.909 45.909 46.181 -0.272 RESID 51 (G): H 7.932 7.932 7.867 0.065 RESID 52 (E): N 118.736 118.736 119.531 -0.795 RESID 52 (E): HA 4.320 4.320 4.191 0.129 RESID 52 (E): C 176.789 176.789 177.330 -0.541 RESID 52 (E): CA 56.274 56.274 57.492 -1.218 RESID 52 (E): CB 30.112 30.112 29.997 0.115 RESID 52 (E): H 7.597 7.597 7.611 -0.014 RESID 53 (V): N 122.982 122.982 118.089 4.893 RESID 53 (V): HA 4.261 4.261 4.123 0.138 RESID 53 (V): CA 60.385 60.385 59.913 0.472 RESID 53 (V): CB 32.822 32.822 30.916 1.906 RESID 53 (V): H 7.511 7.511 7.468 0.043 RESID 54 (P): HA 4.645 4.645 4.792 -0.147 RESID 54 (P): CA 61.578 61.578 61.516 0.062 RESID 54 (P): CB 31.535 31.535 30.965 0.570 RESID 55 (P): HA 4.191 4.191 4.324 -0.133 RESID 55 (P): C 178.258 178.258 176.629 1.629 RESID 55 (P): CA 65.428 65.428 64.128 1.300 RESID 55 (P): CB 31.846 31.846 31.908 -0.062 RESID 56 (D): N 114.117 114.117 116.880 -2.763 RESID 56 (D): HA 4.491 4.491 4.467 0.024 RESID 56 (D): C 176.696 176.696 177.633 -0.937 RESID 56 (D): CA 55.138 55.138 55.545 -0.407 RESID 56 (D): CB 39.726 39.726 40.723 -0.997 RESID 56 (D): H 8.489 8.489 8.339 0.150 RESID 57 (Q): N 117.641 117.641 116.121 1.520 RESID 57 (Q): HA 4.374 4.374 4.320 0.054 RESID 57 (Q): C 175.765 175.765 176.664 -0.899 RESID 57 (Q): CA 55.290 55.290 55.569 -0.279 RESID 57 (Q): CB 29.646 29.646 29.241 0.404 RESID 57 (Q): H 8.206 8.206 7.621 0.585 RESID 58 (L): N 122.141 122.141 123.576 -1.435 RESID 58 (L): HA 4.450 4.450 4.176 0.274 RESID 58 (L): C 176.849 176.849 176.199 0.650 RESID 58 (L): CA 54.995 54.995 56.030 -1.035 RESID 58 (L): CB 43.231 43.231 41.272 1.959 RESID 58 (L): H 7.152 7.152 7.750 -0.598 RESID 59 (D): N 125.643 125.643 125.675 -0.032 RESID 59 (D): HA 4.719 4.719 4.884 -0.165 RESID 59 (D): C 177.249 177.249 176.989 0.260 RESID 59 (D): CA 53.403 53.403 52.970 0.433 RESID 59 (D): CB 42.232 42.232 43.830 -1.598 RESID 59 (D): H 9.312 9.312 7.992 1.320 RESID 60 (S): N 116.550 116.550 115.081 1.469 RESID 60 (S): HA 4.124 4.124 4.272 -0.148 RESID 60 (S): C 176.840 176.840 176.145 0.695 RESID 60 (S): CA 61.722 61.722 61.229 0.493 RESID 60 (S): CB 62.815 62.815 63.431 -0.616 RESID 60 (S): H 8.647 8.647 8.640 0.007 RESID 61 (Q): N 121.394 121.394 121.186 0.208 RESID 61 (Q): HA 4.131 4.131 4.179 -0.048 RESID 61 (Q): C 178.629 178.629 177.254 1.375 RESID 61 (Q): CA 58.753 58.753 58.173 0.580 RESID 61 (Q): CB 28.253 28.253 28.031 0.222 RESID 61 (Q): H 8.453 8.453 8.272 0.181 RESID 62 (D): N 122.187 122.187 119.446 2.741 RESID 62 (D): HA 4.619 4.619 4.459 0.160 RESID 62 (D): C 178.318 178.318 178.476 -0.158 RESID 62 (D): CA 57.462 57.462 58.323 -0.861 RESID 62 (D): CB 41.036 41.036 40.675 0.361 RESID 62 (D): H 8.311 8.311 8.794 -0.483 RESID 63 (K): N 120.325 120.325 118.721 1.604 RESID 63 (K): HA 4.009 4.009 4.152 -0.143 RESID 63 (K): C 178.765 178.765 178.794 -0.029 RESID 63 (K): CA 59.753 59.753 58.972 0.781 RESID 63 (K): CB 32.453 32.453 32.229 0.224 RESID 63 (K): H 7.923 7.923 8.043 -0.120 RESID 64 (L): N 119.491 119.491 120.019 -0.528 RESID 64 (L): HA 4.226 4.226 4.081 0.145 RESID 64 (L): C 179.526 179.526 178.906 0.620 RESID 64 (L): CA 57.798 57.798 57.447 0.351 RESID 64 (L): CB 41.775 41.775 41.439 0.336 RESID 64 (L): H 7.820 7.820 7.251 0.569 RESID 65 (W): N 120.674 120.674 121.970 -1.296 RESID 65 (W): HA 4.308 4.308 4.488 -0.180 RESID 65 (W): C 177.379 177.379 177.906 -0.527 RESID 65 (W): CA 61.802 61.802 59.322 2.480 RESID 65 (W): CB 28.411 28.411 28.887 -0.476 RESID 65 (W): H 8.196 8.196 8.144 0.052 RESID 66 (A): N 120.606 120.606 120.685 -0.079 RESID 66 (A): HA 3.709 3.709 3.519 0.190 RESID 66 (A): C 180.376 180.376 179.041 1.335 RESID 66 (A): CA 55.564 55.564 54.714 0.850 RESID 66 (A): CB 17.654 17.654 17.888 -0.234 RESID 66 (A): H 8.305 8.305 7.531 0.774 RESID 67 (D): N 119.175 119.175 118.994 0.181 RESID 67 (D): HA 4.450 4.450 4.234 0.216 RESID 67 (D): C 178.757 178.757 178.129 0.628 RESID 67 (D): CA 57.492 57.492 57.691 -0.199 RESID 67 (D): CB 40.154 40.154 40.920 -0.766 RESID 67 (D): H 7.945 7.945 8.038 -0.093 RESID 68 (E): N 122.322 122.322 118.753 3.569 RESID 68 (E): HA 4.015 4.015 4.227 -0.212 RESID 68 (E): C 180.055 180.055 179.179 0.876 RESID 68 (E): CA 60.110 60.110 59.264 0.846 RESID 68 (E): CB 29.647 29.647 29.783 -0.136 RESID 68 (E): H 8.168 8.168 7.758 0.410 RESID 69 (V): N 122.135 122.135 117.677 4.458 RESID 69 (V): HA 3.252 3.252 3.733 -0.481 RESID 69 (V): C 177.736 177.736 177.796 -0.060 RESID 69 (V): CA 66.539 66.539 65.718 0.821 RESID 69 (V): CB 31.242 31.242 31.206 0.036 RESID 69 (V): H 8.424 8.424 7.115 1.309 RESID 70 (R): N 121.373 121.373 119.546 1.827 RESID 70 (R): HA 3.692 3.692 3.971 -0.279 RESID 70 (R): C 179.117 179.117 178.815 0.302 RESID 70 (R): CA 60.165 60.165 58.994 1.171 RESID 70 (R): CB 29.654 29.654 29.911 -0.257 RESID 70 (R): H 7.916 7.916 7.848 0.068 RESID 71 (E): N 119.075 119.075 119.656 -0.581 RESID 71 (E): HA 4.063 4.063 3.859 0.204 RESID 71 (E): C 179.119 179.119 178.977 0.142 RESID 71 (E): CA 59.687 59.687 59.080 0.607 RESID 71 (E): CB 29.270 29.270 28.718 0.552 RESID 71 (E): H 8.031 8.031 8.423 -0.392 RESID 72 (L): N 120.503 120.503 121.037 -0.534 RESID 72 (L): HA 4.057 4.057 4.059 -0.002 RESID 72 (L): C 178.734 178.734 178.471 0.263 RESID 72 (L): CA 57.422 57.422 57.069 0.353 RESID 72 (L): CB 41.408 41.408 41.621 -0.213 RESID 72 (L): H 8.175 8.175 7.522 0.653 RESID 73 (S): N 115.243 115.243 114.832 0.411 RESID 73 (S): HA 3.824 3.824 4.023 -0.199 RESID 73 (S): C 175.697 175.697 176.378 -0.681 RESID 73 (S): CA 62.384 62.384 61.039 1.345 RESID 73 (S): CB 62.093 62.093 62.788 -0.695 RESID 73 (S): H 8.411 8.411 8.086 0.325 RESID 74 (Y): N 121.342 121.342 119.570 1.772 RESID 74 (Y): HA 4.491 4.491 4.240 0.251 RESID 74 (Y): C 178.747 178.747 178.617 0.130 RESID 74 (Y): CA 60.435 60.435 60.799 -0.364 RESID 74 (Y): CB 37.507 37.507 37.876 -0.369 RESID 74 (Y): H 7.314 7.314 7.764 -0.450 RESID 75 (V): N 120.779 120.779 120.166 0.613 RESID 75 (V): HA 3.861 3.861 3.749 0.112 RESID 75 (V): C 179.788 179.788 178.107 1.681 RESID 75 (V): CA 66.048 66.048 65.200 0.848 RESID 75 (V): CB 31.714 31.714 30.959 0.756 RESID 75 (V): H 7.740 7.740 7.723 0.017 RESID 76 (I): N 120.598 120.598 119.386 1.212 RESID 76 (I): HA 3.700 3.700 3.625 0.075 RESID 76 (I): C 177.066 177.066 177.843 -0.777 RESID 76 (I): CA 65.919 65.919 64.942 0.977 RESID 76 (I): CB 37.385 37.385 37.207 0.178 RESID 76 (I): H 8.584 8.584 7.569 1.015 RESID 77 (E): N 120.468 120.468 120.637 -0.169 RESID 77 (E): HA 3.649 3.649 3.895 -0.246 RESID 77 (E): C 177.502 177.502 178.321 -0.819 RESID 77 (E): CA 60.862 60.862 59.821 1.041 RESID 77 (E): CB 29.352 29.352 29.228 0.124 RESID 77 (E): H 8.445 8.445 7.868 0.577 RESID 78 (D): N 117.382 117.382 119.599 -2.217 RESID 78 (D): HA 4.391 4.391 4.358 0.033 RESID 78 (D): C 177.382 177.382 177.949 -0.567 RESID 78 (D): CA 57.495 57.495 56.764 0.731 RESID 78 (D): CB 41.935 41.935 40.588 1.347 RESID 78 (D): H 7.885 7.885 7.881 0.004 RESID 79 (A): N 120.171 120.171 121.837 -1.666 RESID 79 (A): HA 4.050 4.050 4.030 0.020 RESID 79 (A): C 181.193 181.193 179.787 1.406 RESID 79 (A): CA 55.055 55.055 55.039 0.016 RESID 79 (A): CB 18.420 18.420 18.510 -0.090 RESID 79 (A): H 7.754 7.754 7.914 -0.160 RESID 80 (V): N 119.541 119.541 118.756 0.785 RESID 80 (V): HA 3.677 3.677 3.646 0.031 RESID 80 (V): C 177.096 177.096 177.954 -0.858 RESID 80 (V): CA 67.084 67.084 66.061 1.023 RESID 80 (V): CB 31.443 31.443 30.687 0.756 RESID 80 (V): H 8.635 8.635 7.617 1.018 RESID 81 (D): N 121.140 121.140 119.667 1.473 RESID 81 (D): HA 4.469 4.469 4.376 0.093 RESID 81 (D): C 179.569 179.569 177.746 1.823 RESID 81 (D): CA 57.929 57.929 57.250 0.679 RESID 81 (D): CB 39.935 39.935 40.770 -0.835 RESID 81 (D): H 8.575 8.575 7.788 0.787 RESID 82 (K): N 118.159 118.159 118.321 -0.162 RESID 82 (K): HA 4.021 4.021 4.037 -0.016 RESID 82 (K): C 178.890 178.890 177.920 0.970 RESID 82 (K): CA 59.067 59.067 57.973 1.094 RESID 82 (K): CB 32.587 32.587 31.622 0.965 RESID 82 (K): H 8.079 8.079 7.818 0.261 RESID 83 (F): N 120.900 120.900 118.477 2.423 RESID 83 (F): HA 4.276 4.276 4.278 -0.002 RESID 83 (F): C 177.269 177.269 177.150 0.119 RESID 83 (F): CA 60.943 60.943 60.738 0.205 RESID 83 (F): CB 39.747 39.747 39.983 -0.236 RESID 83 (F): H 8.015 8.015 7.515 0.500 RESID 84 (L): N 118.209 118.209 118.279 -0.070 RESID 84 (L): HA 3.942 3.942 4.321 -0.379 RESID 84 (L): C 178.774 178.774 178.066 0.708 RESID 84 (L): CA 57.170 57.170 57.102 0.068 RESID 84 (L): CB 42.193 42.193 41.291 0.902 RESID 84 (L): H 8.338 8.338 7.732 0.606 RESID 85 (V): N 116.078 116.078 120.953 -4.875 RESID 85 (V): HA 3.991 3.991 3.671 0.320 RESID 85 (V): C 177.252 177.252 177.303 -0.051 RESID 85 (V): CA 64.180 64.180 65.637 -1.457 RESID 85 (V): CB 31.890 31.890 31.473 0.417 RESID 85 (V): H 7.447 7.447 8.021 -0.574 RESID 86 (R): N 120.842 120.842 118.302 2.540 RESID 86 (R): HA 4.227 4.227 3.983 0.244 RESID 86 (R): C 177.520 177.520 179.050 -1.530 RESID 86 (R): CA 57.059 57.059 59.446 -2.387 RESID 86 (R): CB 30.263 30.263 30.211 0.052 RESID 86 (R): H 7.598 7.598 7.413 0.185 RESID 87 (V): N 119.293 119.293 114.746 4.547 RESID 87 (V): HA 3.825 3.825 3.946 -0.121 RESID 87 (V): C 176.121 176.121 176.922 -0.801 RESID 87 (V): CA 63.438 63.438 64.824 -1.386 RESID 87 (V): CB 31.772 31.772 31.620 0.152 RESID 87 (V): H 7.994 7.994 7.635 0.359 RESID 88 (H): N 120.016 120.016 119.323 0.693 RESID 88 (H): HA 4.637 4.637 4.365 0.272 RESID 88 (H): C 175.639 175.639 175.884 -0.245 RESID 88 (H): CA 56.351 56.351 56.661 -0.310 RESID 88 (H): CB 29.681 29.681 30.172 -0.491 RESID 88 (H): H 7.969 7.969 8.192 -0.223 RESID 89 (G): N 109.587 109.587 106.743 2.844 RESID 89 (G): C 173.730 173.730 173.700 0.030 RESID 89 (G): CA 45.169 45.169 45.227 -0.059 RESID 89 (G): H 8.083 8.083 7.818 0.265 RESID 90 (V): N 118.224 118.224 122.156 -3.932 RESID 90 (V): HA 4.138 4.138 4.254 -0.116 RESID 90 (V): C 176.018 176.018 173.905 2.113 RESID 90 (V): CA 62.425 62.425 60.917 1.508 RESID 90 (V): CB 32.616 32.616 33.001 -0.385 RESID 90 (V): H 7.944 7.944 7.868 0.076 RESID 91 (E): N 124.313 124.313 124.805 -0.492 RESID 91 (E): HA 4.606 4.606 4.661 -0.055 RESID 91 (E): CA 54.176 54.176 52.447 1.729 RESID 91 (E): CB 29.760 29.760 29.831 -0.071 RESID 91 (E): H 8.423 8.423 8.258 0.165 RESID 92 (P): HA 4.337 4.337 4.515 -0.178 RESID 92 (P): C 176.504 176.504 175.658 0.846 RESID 92 (P): CA 63.372 63.372 63.152 0.220 RESID 92 (P): CB 32.167 32.167 32.145 0.022 RESID 93 (D): N 120.275 120.275 123.209 -2.934 RESID 93 (D): HA 4.572 4.572 4.809 -0.237 RESID 93 (D): CA 53.970 53.970 53.139 0.831 RESID 93 (D): CB 41.515 41.515 44.902 -3.387 RESID 93 (D): H 8.286 8.286 7.887 0.399 RESID 94 (D): N 121.181 121.181 119.937 1.244 RESID 94 (D): HA 4.565 4.565 4.522 0.043 RESID 94 (D): C 176.474 176.474 177.691 -1.217 RESID 94 (D): CA 54.373 54.373 56.552 -2.179 RESID 94 (D): CB 41.225 41.225 41.420 -0.195 RESID 94 (D): H 8.259 8.259 8.735 -0.476 RESID 95 (N): N 118.728 118.728 117.010 1.718 RESID 95 (N): HA 4.694 4.694 4.710 -0.016 RESID 95 (N): C 176.272 176.272 177.431 -1.159 RESID 95 (N): CA 53.986 53.986 55.453 -1.467 RESID 95 (N): CB 38.729 38.729 38.475 0.254 RESID 95 (N): H 8.474 8.474 8.298 0.176 RESID 96 (T): N 113.868 113.868 115.719 -1.851 RESID 96 (T): HA 4.220 4.220 3.991 0.229 RESID 96 (T): C 175.107 175.107 175.766 -0.659 RESID 96 (T): CA 63.200 63.200 65.478 -2.279 RESID 96 (T): CB 69.475 69.475 68.082 1.393 RESID 96 (T): H 8.263 8.263 8.435 -0.172 RESID 97 (N): N 119.954 119.954 119.108 0.846 RESID 97 (N): HA 4.616 4.616 4.475 0.141 RESID 97 (N): C 176.275 176.275 176.637 -0.362 RESID 97 (N): CA 53.956 53.956 54.876 -0.920 RESID 97 (N): CB 38.692 38.692 38.573 0.119 RESID 97 (N): H 8.431 8.431 7.695 0.736 RESID 98 (G): N 108.847 108.847 107.327 1.520 RESID 98 (G): C 175.533 175.533 175.110 0.423 RESID 98 (G): CA 46.011 46.011 46.214 -0.202 RESID 98 (G): H 8.338 8.338 8.260 0.078 RESID 99 (F): N 118.492 118.492 120.388 -1.896 RESID 99 (F): HA 4.248 4.248 4.095 0.153 RESID 99 (F): CA 60.959 60.959 60.224 0.736 RESID 99 (F): CB 38.159 38.159 39.226 -1.067 RESID 99 (F): H 8.370 8.370 8.151 0.219 RESID 100 (K): N 120.987 120.987 118.857 2.130 RESID 100 (K): H 8.256 8.256 8.302 -0.046 RESID 101 (G): N 108.186 108.186 107.795 0.391 RESID 101 (G): C 177.075 177.075 175.581 1.494 RESID 101 (G): CA 46.902 46.902 46.211 0.692 RESID 101 (G): H 8.300 8.300 7.761 0.539 RESID 102 (L): N 121.439 121.439 123.336 -1.897 RESID 102 (L): HA 4.097 4.097 4.048 0.049 RESID 102 (L): C 179.836 179.836 178.403 1.433 RESID 102 (L): CA 57.358 57.358 57.483 -0.125 RESID 102 (L): CB 41.770 41.770 42.149 -0.379 RESID 102 (L): H 7.777 7.777 7.554 0.223 RESID 103 (M): N 122.290 122.290 118.901 3.389 RESID 103 (M): HA 4.220 4.220 3.917 0.303 RESID 103 (M): C 177.739 177.739 177.895 -0.156 RESID 103 (M): CA 58.739 58.739 58.210 0.529 RESID 103 (M): CB 31.895 31.895 31.472 0.423 RESID 103 (M): H 8.409 8.409 8.137 0.272 RESID 104 (K): N 119.750 119.750 118.089 1.661 RESID 104 (K): HA 4.067 4.067 3.945 0.122 RESID 104 (K): C 179.301 179.301 179.846 -0.545 RESID 104 (K): CA 59.764 59.764 59.181 0.583 RESID 104 (K): CB 32.047 32.047 31.572 0.475 RESID 104 (K): H 7.916 7.916 7.600 0.316 RESID 105 (R): N 117.967 117.967 117.959 0.008 RESID 105 (R): HA 4.026 4.026 4.106 -0.080 RESID 105 (R): C 178.777 178.777 178.623 0.154 RESID 105 (R): CA 59.364 59.364 59.454 -0.090 RESID 105 (R): CB 30.997 30.997 30.407 0.590 RESID 105 (R): H 7.719 7.719 8.005 -0.286 RESID 106 (T): N 117.211 117.211 112.755 4.456 RESID 106 (T): HA 4.301 4.301 4.265 0.036 RESID 106 (T): C 176.254 176.254 176.242 0.012 RESID 106 (T): CA 67.860 67.860 65.823 2.037 RESID 106 (T): CB 67.860 67.860 68.894 -1.034 RESID 106 (T): H 8.152 8.152 8.004 0.148 RESID 107 (T): N 117.939 117.939 116.921 1.018 RESID 107 (T): HA 3.971 3.971 3.944 0.027 RESID 107 (T): C 176.780 176.780 176.069 0.711 RESID 107 (T): CA 66.822 66.822 66.013 0.809 RESID 107 (T): CB 68.818 68.818 68.516 0.302 RESID 107 (T): H 8.651 8.651 8.494 0.157 RESID 108 (K): N 120.867 120.867 121.175 -0.308 RESID 108 (K): HA 4.022 4.022 4.054 -0.032 RESID 108 (K): C 179.045 179.045 179.225 -0.180 RESID 108 (K): CA 59.834 59.834 59.169 0.665 RESID 108 (K): CB 32.473 32.473 32.087 0.386 RESID 108 (K): H 7.694 7.694 7.572 0.122 RESID 109 (L): N 119.472 119.472 118.665 0.807 RESID 109 (L): HA 4.321 4.321 4.261 0.060 RESID 109 (L): C 179.974 179.974 179.335 0.639 RESID 109 (L): CA 57.593 57.593 57.332 0.261 RESID 109 (L): CB 41.860 41.860 42.163 -0.303 RESID 109 (L): H 7.559 7.559 7.728 -0.169 RESID 110 (L): N 121.832 121.832 120.062 1.770 RESID 110 (L): HA 4.191 4.191 4.060 0.131 RESID 110 (L): C 178.101 178.101 179.022 -0.921 RESID 110 (L): CA 57.892 57.892 57.680 0.212 RESID 110 (L): CB 41.884 41.884 40.651 1.234 RESID 110 (L): H 8.567 8.567 8.392 0.175 RESID 111 (K): N 117.972 117.972 117.542 0.430 RESID 111 (K): HA 3.979 3.979 4.098 -0.119 RESID 111 (K): C 177.677 177.677 178.740 -1.063 RESID 111 (K): CA 58.785 58.785 58.196 0.589 RESID 111 (K): CB 32.209 32.209 31.933 0.276 RESID 111 (K): H 7.965 7.965 8.296 -0.331 RESID 112 (K): N 115.433 115.433 118.624 -3.191 RESID 112 (K): HA 4.110 4.110 3.898 0.212 RESID 112 (K): C 178.270 178.270 177.969 0.301 RESID 112 (K): CA 58.951 58.951 58.170 0.781 RESID 112 (K): CB 32.791 32.791 31.641 1.150 RESID 112 (K): H 7.334 7.334 7.694 -0.360 RESID 113 (V): N 114.861 114.861 117.253 -2.392 RESID 113 (V): HA 3.831 3.831 3.897 -0.066 RESID 113 (V): C 176.999 176.999 177.516 -0.517 RESID 113 (V): CA 63.505 63.505 65.078 -1.573 RESID 113 (V): CB 32.287 32.287 31.861 0.426 RESID 113 (V): H 7.298 7.298 7.214 0.084 RESID 114 (V): N 121.457 121.457 120.670 0.787 RESID 114 (V): HA 3.722 3.722 3.678 0.044 RESID 114 (V): C 177.737 177.737 178.307 -0.570 RESID 114 (V): CA 65.224 65.224 66.689 -1.465 RESID 114 (V): CB 31.753 31.753 31.427 0.326 RESID 114 (V): H 7.855 7.855 7.258 0.597 RESID 115 (D): N 120.804 120.804 118.017 2.787 RESID 115 (D): HA 4.455 4.455 4.450 0.005 RESID 115 (D): C 177.380 177.380 177.007 0.373 RESID 115 (D): CA 55.921 55.921 56.051 -0.130 RESID 115 (D): CB 40.372 40.372 40.766 -0.394 RESID 115 (D): H 8.311 8.311 7.849 0.462 RESID 116 (K): N 119.582 119.582 118.265 1.317 RESID 116 (K): HA 4.095 4.095 4.140 -0.045 RESID 116 (K): C 177.077 177.077 177.857 -0.780 RESID 116 (K): CA 57.711 57.711 58.069 -0.358 RESID 116 (K): CB 33.488 33.488 33.803 -0.315 RESID 116 (K): H 7.639 7.639 7.611 0.028 RESID 117 (H): N 115.246 115.246 112.500 2.746 RESID 117 (H): HA 4.625 4.625 4.795 -0.170 RESID 117 (H): C 175.497 175.497 175.680 -0.183 RESID 117 (H): CA 56.175 56.175 56.690 -0.515 RESID 117 (H): CB 30.475 30.475 32.495 -2.020 RESID 117 (H): H 8.108 8.108 8.545 -0.437 RESID 118 (G): N 109.944 109.944 109.298 0.646 RESID 118 (G): C 174.093 174.093 173.948 0.145 RESID 118 (G): CA 46.064 46.064 45.026 1.038 RESID 118 (G): H 8.153 8.153 7.831 0.322 RESID 119 (I): N 118.468 118.468 122.302 -3.834 RESID 119 (I): HA 4.122 4.122 3.959 0.163 RESID 119 (I): C 174.777 174.777 175.413 -0.636 RESID 119 (I): CA 61.101 61.101 61.468 -0.367 RESID 119 (I): CB 38.631 38.631 36.477 2.154 RESID 119 (I): H 7.828 7.828 7.721 0.107 N HA C CA CB H RESID 5 (A): 1.618 -0.301 -0.123 1.589 -0.183 0.858 RESID 6 (G): -0.717 ----- -0.320 -1.178 ----- 0.577 RESID 7 (A): -0.376 0.091 0.380 -0.957 0.553 0.139 RESID 8 (I): -1.048 0.055 -1.247 -1.156 -1.641 0.205 RESID 9 (A): -1.194 -0.137 1.154 0.110 0.159 -0.550 RESID 10 (K): -3.778 0.051 -0.027 -0.541 0.247 -0.103 RESID 11 (L): 0.656 -0.060 0.013 0.616 1.438 0.203 RESID 12 (I): -2.635 -0.230 ----- 1.724 1.631 -0.058 RESID 13 (P): ----- 0.086 0.326 0.266 -0.167 ----- RESID 14 (K): -0.270 0.064 0.285 0.657 1.015 -0.913 RESID 15 (L): 1.243 -0.417 -0.415 1.410 -0.117 0.674 RESID 16 (G): -4.890 ----- 0.359 0.307 ----- 0.365 RESID 17 (E): -0.554 -0.049 1.081 -0.207 -0.674 0.109 RESID 18 (L): -0.663 -0.405 0.089 1.644 -0.382 -0.473 RESID 19 (L): -3.919 -0.319 0.348 0.826 0.604 -0.450 RESID 20 (V): -1.199 0.380 -0.274 -1.922 0.558 0.124 RESID 21 (G): 0.689 ----- -0.486 -0.459 ----- -0.489 RESID 22 (E): 0.635 -0.214 0.806 0.570 -0.620 -0.270 RESID 23 (Y): -0.448 -0.154 -0.309 0.478 -1.105 -0.111 RESID 24 (K): -0.406 -0.552 0.797 -0.023 -0.701 0.037 RESID 25 (L): 4.138 -0.077 1.590 0.751 1.232 0.701 RESID 26 (H): 4.466 -0.051 -0.050 1.183 0.856 0.737 RESID 27 (K): 0.379 -0.305 1.111 1.973 0.034 0.081 RESID 28 (G): 5.719 ----- 0.734 0.617 ----- 1.493 RESID 29 (V): 0.493 0.386 0.359 -0.349 -0.038 0.021 RESID 30 (K): 2.186 -0.482 -0.335 2.049 0.934 -0.061 RESID 31 (K): -0.545 0.152 -1.258 -0.443 -0.162 0.019 RESID 32 (N): -1.005 0.038 0.561 1.068 0.187 -0.192 RESID 33 (I): 1.248 -0.503 -0.667 2.681 0.149 0.758 RESID 34 (E): 0.557 -0.115 1.938 0.674 1.240 0.558 RESID 35 (D): 0.323 0.096 0.291 0.286 -0.571 1.154 RESID 36 (L): 2.520 -0.349 -1.441 0.636 -0.292 0.714 RESID 37 (L): 0.555 -0.104 -0.304 0.571 0.623 1.141 RESID 38 (K): 0.170 0.001 0.582 0.280 0.003 -0.554 RESID 39 (E): -0.316 0.148 0.604 -0.491 -0.286 0.027 RESID 40 (L): -0.713 -0.080 0.675 0.268 0.291 0.609 RESID 41 (K): 1.270 -0.040 1.395 0.663 -0.187 0.015 RESID 42 (T): 8.297 -0.224 0.222 1.657 -0.614 0.319 RESID 43 (M): 0.443 0.023 -0.832 -0.581 1.286 1.171 RESID 44 (N): 0.246 0.007 -1.066 0.424 0.820 0.526 RESID 45 (A): -1.768 -0.153 1.324 0.884 -0.528 0.212 RESID 46 (A): -2.223 0.041 0.187 -0.298 -0.361 0.215 RESID 47 (L): 3.129 0.204 1.893 0.047 0.606 0.879 RESID 48 (I): 3.095 0.006 0.607 0.291 0.239 1.266 RESID 49 (K): 0.849 -0.117 0.404 -0.269 -0.850 -0.076 RESID 50 (I): 3.761 -0.361 0.022 0.200 0.451 -0.609 RESID 51 (G): -0.926 ----- -0.638 -0.272 ----- 0.065 RESID 52 (E): -0.795 0.129 -0.541 -1.218 0.115 -0.014 RESID 53 (V): 4.893 0.138 ----- 0.472 1.906 0.043 RESID 54 (P): ----- -0.147 ----- 0.062 0.570 ----- RESID 55 (P): ----- -0.133 1.629 1.300 -0.062 ----- RESID 56 (D): -2.763 0.024 -0.937 -0.407 -0.997 0.150 RESID 57 (Q): 1.520 0.054 -0.899 -0.279 0.404 0.585 RESID 58 (L): -1.435 0.274 0.650 -1.035 1.959 -0.598 RESID 59 (D): -0.032 -0.165 0.260 0.433 -1.598 1.320 RESID 60 (S): 1.469 -0.148 0.695 0.493 -0.616 0.007 RESID 61 (Q): 0.208 -0.048 1.375 0.580 0.222 0.181 RESID 62 (D): 2.741 0.160 -0.158 -0.861 0.361 -0.483 RESID 63 (K): 1.604 -0.143 -0.029 0.781 0.224 -0.120 RESID 64 (L): -0.528 0.145 0.620 0.351 0.336 0.569 RESID 65 (W): -1.296 -0.180 -0.527 2.480 -0.476 0.052 RESID 66 (A): -0.079 0.190 1.335 0.850 -0.234 0.774 RESID 67 (D): 0.181 0.216 0.628 -0.199 -0.766 -0.093 RESID 68 (E): 3.569 -0.212 0.876 0.846 -0.136 0.410 RESID 69 (V): 4.458 -0.481 -0.060 0.821 0.036 1.309 RESID 70 (R): 1.827 -0.279 0.302 1.171 -0.257 0.068 RESID 71 (E): -0.581 0.204 0.142 0.607 0.552 -0.392 RESID 72 (L): -0.534 -0.002 0.263 0.353 -0.213 0.653 RESID 73 (S): 0.411 -0.199 -0.681 1.345 -0.695 0.325 RESID 74 (Y): 1.772 0.251 0.130 -0.364 -0.369 -0.450 RESID 75 (V): 0.613 0.112 1.681 0.848 0.756 0.017 RESID 76 (I): 1.212 0.075 -0.777 0.977 0.178 1.015 RESID 77 (E): -0.169 -0.246 -0.819 1.041 0.124 0.577 RESID 78 (D): -2.217 0.033 -0.567 0.731 1.347 0.004 RESID 79 (A): -1.666 0.020 1.406 0.016 -0.090 -0.160 RESID 80 (V): 0.785 0.031 -0.858 1.023 0.756 1.018 RESID 81 (D): 1.473 0.093 1.823 0.679 -0.835 0.787 RESID 82 (K): -0.162 -0.016 0.970 1.094 0.965 0.261 RESID 83 (F): 2.423 -0.002 0.119 0.205 -0.236 0.500 RESID 84 (L): -0.070 -0.379 0.708 0.068 0.902 0.606 RESID 85 (V): -4.875 0.320 -0.051 -1.457 0.417 -0.574 RESID 86 (R): 2.540 0.244 -1.530 -2.387 0.052 0.185 RESID 87 (V): 4.547 -0.121 -0.801 -1.386 0.152 0.359 RESID 88 (H): 0.693 0.272 -0.245 -0.310 -0.491 -0.223 RESID 89 (G): 2.844 ----- 0.030 -0.059 ----- 0.265 RESID 90 (V): -3.932 -0.116 2.113 1.508 -0.385 0.076 RESID 91 (E): -0.492 -0.055 ----- 1.729 -0.071 0.165 RESID 92 (P): ----- -0.178 0.846 0.220 0.022 ----- RESID 93 (D): -2.934 -0.237 ----- 0.831 -3.387 0.399 RESID 94 (D): 1.244 0.043 -1.217 -2.179 -0.195 -0.476 RESID 95 (N): 1.718 -0.016 -1.159 -1.467 0.254 0.176 RESID 96 (T): -1.851 0.229 -0.659 -2.279 1.393 -0.172 RESID 97 (N): 0.846 0.141 -0.362 -0.920 0.119 0.736 RESID 98 (G): 1.520 ----- 0.423 -0.202 ----- 0.078 RESID 99 (F): -1.896 0.153 ----- 0.736 -1.067 0.219 RESID 100 (K): 2.130 ----- ----- ----- ----- -0.046 RESID 101 (G): 0.391 ----- 1.494 0.692 ----- 0.539 RESID 102 (L): -1.897 0.049 1.433 -0.125 -0.379 0.223 RESID 103 (M): 3.389 0.303 -0.156 0.529 0.423 0.272 RESID 104 (K): 1.661 0.122 -0.545 0.583 0.475 0.316 RESID 105 (R): 0.008 -0.080 0.154 -0.090 0.590 -0.286 RESID 106 (T): 4.456 0.036 0.012 2.037 -1.034 0.148 RESID 107 (T): 1.018 0.027 0.711 0.809 0.302 0.157 RESID 108 (K): -0.308 -0.032 -0.180 0.665 0.386 0.122 RESID 109 (L): 0.807 0.060 0.639 0.261 -0.303 -0.169 RESID 110 (L): 1.770 0.131 -0.921 0.212 1.234 0.175 RESID 111 (K): 0.430 -0.119 -1.063 0.589 0.276 -0.331 RESID 112 (K): -3.191 0.212 0.301 0.781 1.150 -0.360 RESID 113 (V): -2.392 -0.066 -0.517 -1.573 0.426 0.084 RESID 114 (V): 0.787 0.044 -0.570 -1.465 0.326 0.597 RESID 115 (D): 2.787 0.005 0.373 -0.130 -0.394 0.462 RESID 116 (K): 1.317 -0.045 -0.780 -0.358 -0.315 0.028 RESID 117 (H): 2.746 -0.170 -0.183 -0.515 -2.020 -0.437 RESID 118 (G): 0.646 ----- 0.145 1.038 ----- 0.322 RESID 119 (I): -3.834 0.163 -0.636 -0.367 2.154 0.107 DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 111 Average Difference: -0.456 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 124 Average Difference: -0.009 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 109 Average Difference: -0.146 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 115 Average Difference: -0.252 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 106 Average Difference: -0.097 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 111 Average Difference: -0.208 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.707 0.042 RESID 4 (N): C 175.260 175.260 175.168 0.092 RESID 4 (N): CA 53.831 53.831 53.264 0.567 RESID 4 (N): CB 38.681 38.681 38.836 -0.155 RESID 5 (A): N 123.648 123.648 122.195 1.453 RESID 5 (A): HA 4.290 4.290 4.611 -0.321 RESID 5 (A): C 178.256 178.256 178.263 -0.007 RESID 5 (A): CA 53.081 53.081 51.732 1.349 RESID 5 (A): CB 19.025 19.025 19.239 -0.214 RESID 5 (A): H 8.520 8.520 8.190 0.330 RESID 6 (G): N 107.044 107.044 108.404 -1.360 RESID 6 (G): C 174.961 174.961 175.222 -0.261 RESID 6 (G): CA 45.830 45.830 46.709 -0.879 RESID 6 (G): H 8.350 8.350 8.015 0.335 RESID 7 (A): N 123.366 123.366 123.964 -0.598 RESID 7 (A): HA 4.216 4.216 4.117 0.099 RESID 7 (A): C 179.006 179.006 178.699 0.307 RESID 7 (A): CA 53.703 53.703 54.700 -0.998 RESID 7 (A): CB 18.844 18.844 18.264 0.580 RESID 7 (A): H 8.078 8.078 7.883 0.195 RESID 8 (I): N 117.376 117.376 118.342 -0.966 RESID 8 (I): HA 3.780 3.780 3.727 0.053 RESID 8 (I): C 177.032 177.032 178.143 -1.111 RESID 8 (I): CA 63.158 63.158 64.230 -1.072 RESID 8 (I): CB 36.289 36.289 37.893 -1.604 RESID 8 (I): H 7.943 7.943 7.837 0.106 RESID 9 (A): N 121.414 121.414 122.083 -0.669 RESID 9 (A): HA 3.933 3.933 4.053 -0.120 RESID 9 (A): C 180.515 180.515 179.220 1.295 RESID 9 (A): CA 55.098 55.098 54.901 0.197 RESID 9 (A): CB 18.161 18.161 17.942 0.219 RESID 9 (A): H 8.062 8.062 8.313 -0.251 RESID 10 (K): N 114.594 114.594 118.759 -4.165 RESID 10 (K): HA 4.164 4.164 4.108 0.056 RESID 10 (K): C 178.099 178.099 177.828 0.271 RESID 10 (K): CA 57.840 57.840 58.327 -0.487 RESID 10 (K): CB 32.469 32.469 32.314 0.155 RESID 10 (K): H 7.554 7.554 7.536 0.018 RESID 11 (L): N 119.662 119.662 117.991 1.671 RESID 11 (L): HA 4.078 4.078 4.147 -0.069 RESID 11 (L): C 177.930 177.930 178.113 -0.183 RESID 11 (L): CA 56.556 56.556 56.109 0.447 RESID 11 (L): CB 43.088 43.088 41.912 1.176 RESID 11 (L): H 7.814 7.814 7.403 0.411 RESID 12 (I): N 117.945 117.945 120.522 -2.577 RESID 12 (I): HA 3.692 3.692 3.937 -0.245 RESID 12 (I): CA 67.629 67.629 66.001 1.628 RESID 12 (I): CB 36.410 36.410 34.743 1.667 RESID 12 (I): H 7.426 7.426 7.473 -0.047 RESID 13 (P): HA 4.403 4.403 4.311 0.092 RESID 13 (P): C 179.030 179.030 178.836 0.194 RESID 13 (P): CA 65.244 65.244 65.164 0.080 RESID 13 (P): CB 30.809 30.809 31.029 -0.220 RESID 14 (K): N 117.855 117.855 118.446 -0.591 RESID 14 (K): HA 4.145 4.145 4.133 0.012 RESID 14 (K): C 178.565 178.565 178.068 0.497 RESID 14 (K): CA 59.433 59.433 59.089 0.344 RESID 14 (K): CB 32.925 32.925 32.139 0.786 RESID 14 (K): H 6.685 6.685 7.477 -0.792 RESID 15 (L): N 118.008 118.008 118.337 -0.329 RESID 15 (L): HA 4.003 4.003 4.342 -0.339 RESID 15 (L): C 178.662 178.662 178.857 -0.195 RESID 15 (L): CA 57.712 57.712 56.892 0.820 RESID 15 (L): CB 41.999 41.999 42.476 -0.477 RESID 15 (L): H 8.148 8.148 7.551 0.597 RESID 16 (G): N 103.895 103.895 107.044 -3.149 RESID 16 (G): C 176.838 176.838 176.295 0.543 RESID 16 (G): CA 47.365 47.365 47.104 0.261 RESID 16 (G): H 8.104 8.104 8.059 0.045 RESID 17 (E): N 121.655 121.655 122.276 -0.621 RESID 17 (E): HA 4.133 4.133 4.171 -0.038 RESID 17 (E): C 179.007 179.007 178.871 0.136 RESID 17 (E): CA 58.811 58.811 58.895 -0.084 RESID 17 (E): CB 29.133 29.133 29.674 -0.541 RESID 17 (E): H 7.817 7.817 7.700 0.117 RESID 18 (L): N 117.834 117.834 118.719 -0.885 RESID 18 (L): HA 4.118 4.118 4.469 -0.351 RESID 18 (L): C 177.658 177.658 177.372 0.286 RESID 18 (L): CA 57.029 57.029 55.651 1.379 RESID 18 (L): CB 41.670 41.670 41.462 0.208 RESID 18 (L): H 7.389 7.389 8.205 -0.816 RESID 19 (L): N 113.694 113.694 117.003 -3.309 RESID 19 (L): HA 4.162 4.162 4.530 -0.368 RESID 19 (L): C 178.123 178.123 177.900 0.223 RESID 19 (L): CA 55.852 55.852 54.765 1.087 RESID 19 (L): CB 42.220 42.220 42.232 -0.012 RESID 19 (L): H 7.269 7.269 7.691 -0.422 RESID 20 (V): N 112.778 112.778 114.311 -1.533 RESID 20 (V): HA 4.443 4.443 4.164 0.279 RESID 20 (V): C 177.021 177.021 176.919 0.102 RESID 20 (V): CA 61.855 61.855 63.476 -1.621 RESID 20 (V): CB 32.778 32.778 32.327 0.451 RESID 20 (V): H 7.356 7.356 7.436 -0.080 RESID 21 (G): N 108.962 108.962 109.194 -0.232 RESID 21 (G): C 173.813 173.813 173.358 0.455 RESID 21 (G): CA 45.046 45.046 44.584 0.462 RESID 21 (G): H 7.925 7.925 8.391 -0.466 RESID 22 (E): N 120.607 120.607 122.316 -1.709 RESID 22 (E): HA 4.278 4.278 4.481 -0.203 RESID 22 (E): C 175.869 175.869 175.012 0.857 RESID 22 (E): CA 56.030 56.030 54.732 1.298 RESID 22 (E): CB 28.681 28.681 29.122 -0.441 RESID 22 (E): H 8.300 8.300 8.311 -0.011 RESID 23 (Y): N 120.738 120.738 121.584 -0.846 RESID 23 (Y): HA 4.557 4.557 5.025 -0.468 RESID 23 (Y): C 175.264 175.264 174.064 1.200 RESID 23 (Y): CA 57.561 57.561 57.184 0.376 RESID 23 (Y): CB 39.246 39.246 39.678 -0.432 RESID 23 (Y): H 7.756 7.756 7.385 0.371 RESID 24 (K): N 122.095 122.095 121.415 0.680 RESID 24 (K): HA 4.183 4.183 4.530 -0.347 RESID 24 (K): C 175.742 175.742 174.737 1.005 RESID 24 (K): CA 56.118 56.118 55.898 0.220 RESID 24 (K): CB 30.719 30.719 30.767 -0.048 RESID 24 (K): H 8.692 8.692 8.524 0.168 RESID 25 (L): N 121.123 121.123 114.573 6.550 RESID 25 (L): HA 4.492 4.492 4.601 -0.109 RESID 25 (L): C 177.487 177.487 176.046 1.441 RESID 25 (L): CA 54.334 54.334 53.202 1.133 RESID 25 (L): CB 43.758 43.758 43.598 0.160 RESID 25 (L): H 8.088 8.088 7.496 0.592 RESID 26 (H): N 122.993 122.993 118.797 4.196 RESID 26 (H): HA 4.501 4.501 4.548 -0.047 RESID 26 (H): C 176.716 176.716 176.803 -0.087 RESID 26 (H): CA 57.197 57.197 56.693 0.504 RESID 26 (H): CB 31.357 31.357 30.360 0.997 RESID 26 (H): H 8.882 8.882 8.260 0.622 RESID 27 (K): N 124.894 124.894 124.402 0.492 RESID 27 (K): HA 3.948 3.948 4.431 -0.483 RESID 27 (K): C 178.873 178.873 178.901 -0.028 RESID 27 (K): CA 60.011 60.011 58.947 1.064 RESID 27 (K): CB 32.442 32.442 32.558 -0.116 RESID 27 (K): H 8.699 8.699 8.613 0.086 RESID 28 (G): N 111.258 111.258 107.272 3.986 RESID 28 (G): C 176.131 176.131 176.132 -0.001 RESID 28 (G): CA 46.490 46.490 46.693 -0.203 RESID 28 (G): H 9.814 9.814 8.760 1.054 RESID 29 (V): N 122.719 122.719 122.356 0.363 RESID 29 (V): HA 3.892 3.892 3.404 0.488 RESID 29 (V): C 177.628 177.628 177.166 0.462 RESID 29 (V): CA 65.520 65.520 65.886 -0.366 RESID 29 (V): CB 31.742 31.742 31.450 0.292 RESID 29 (V): H 7.431 7.431 7.194 0.237 RESID 30 (K): N 119.791 119.791 118.909 0.882 RESID 30 (K): HA 3.635 3.635 3.835 -0.200 RESID 30 (K): C 177.666 177.666 178.266 -0.600 RESID 30 (K): CA 61.024 61.024 59.532 1.492 RESID 30 (K): CB 32.405 32.405 31.618 0.787 RESID 30 (K): H 8.255 8.255 8.161 0.094 RESID 31 (K): N 117.918 117.918 118.310 -0.392 RESID 31 (K): HA 4.116 4.116 4.116 0.000 RESID 31 (K): C 177.784 177.784 178.840 -1.056 RESID 31 (K): CA 58.703 58.703 59.787 -1.084 RESID 31 (K): CB 31.845 31.845 32.076 -0.231 RESID 31 (K): H 7.689 7.689 8.039 -0.350 RESID 32 (N): N 116.347 116.347 117.528 -1.181 RESID 32 (N): HA 4.520 4.520 4.216 0.304 RESID 32 (N): C 177.764 177.764 176.949 0.815 RESID 32 (N): CA 56.315 56.315 55.947 0.368 RESID 32 (N): CB 38.632 38.632 38.525 0.107 RESID 32 (N): H 7.556 7.556 7.681 -0.125 RESID 33 (I): N 120.592 120.592 120.912 -0.320 RESID 33 (I): HA 3.282 3.282 3.639 -0.357 RESID 33 (I): C 177.074 177.074 177.531 -0.457 RESID 33 (I): CA 65.888 65.888 64.981 0.908 RESID 33 (I): CB 37.178 37.178 37.797 -0.619 RESID 33 (I): H 8.236 8.236 7.782 0.454 RESID 34 (E): N 120.595 120.595 119.394 1.201 RESID 34 (E): HA 3.788 3.788 3.861 -0.073 RESID 34 (E): C 179.739 179.739 179.068 0.671 RESID 34 (E): CA 60.239 60.239 59.831 0.408 RESID 34 (E): CB 29.845 29.845 28.828 1.017 RESID 34 (E): H 8.551 8.551 8.737 -0.186 RESID 35 (D): N 120.600 120.600 120.962 -0.362 RESID 35 (D): HA 4.412 4.412 4.521 -0.109 RESID 35 (D): C 178.681 178.681 178.529 0.152 RESID 35 (D): CA 57.462 57.462 57.221 0.241 RESID 35 (D): CB 39.750 39.750 40.811 -1.061 RESID 35 (D): H 8.670 8.670 7.486 1.184 RESID 36 (L): N 123.004 123.004 120.784 2.220 RESID 36 (L): HA 4.095 4.095 4.199 -0.104 RESID 36 (L): C 178.035 178.035 178.891 -0.856 RESID 36 (L): CA 58.028 58.028 57.856 0.172 RESID 36 (L): CB 41.876 41.876 42.206 -0.331 RESID 36 (L): H 8.166 8.166 7.740 0.426 RESID 37 (L): N 120.178 120.178 119.986 0.192 RESID 37 (L): HA 3.856 3.856 4.063 -0.207 RESID 37 (L): C 178.128 178.128 178.082 0.046 RESID 37 (L): CA 58.675 58.675 57.896 0.779 RESID 37 (L): CB 42.155 42.155 41.543 0.612 RESID 37 (L): H 8.736 8.736 8.608 0.128 RESID 38 (K): N 118.110 118.110 119.956 -1.846 RESID 38 (K): HA 3.933 3.933 3.926 0.007 RESID 38 (K): C 179.533 179.533 178.905 0.628 RESID 38 (K): CA 60.273 60.273 60.040 0.233 RESID 38 (K): CB 32.277 32.277 32.202 0.076 RESID 38 (K): H 7.770 7.770 7.847 -0.077 RESID 39 (E): N 119.265 119.265 117.909 1.356 RESID 39 (E): HA 4.302 4.302 4.111 0.191 RESID 39 (E): C 179.720 179.720 179.196 0.524 RESID 39 (E): CA 58.758 58.758 58.894 -0.136 RESID 39 (E): CB 29.590 29.590 29.374 0.216 RESID 39 (E): H 7.709 7.709 7.734 -0.025 RESID 40 (L): N 119.007 119.007 121.363 -2.356 RESID 40 (L): HA 4.050 4.050 4.118 -0.068 RESID 40 (L): C 179.690 179.690 179.004 0.686 RESID 40 (L): CA 57.651 57.651 57.819 -0.168 RESID 40 (L): CB 41.685 41.685 41.791 -0.106 RESID 40 (L): H 8.851 8.851 7.563 1.288 RESID 41 (K): N 120.500 120.500 118.713 1.787 RESID 41 (K): HA 3.952 3.952 4.001 -0.049 RESID 41 (K): C 180.223 180.223 179.254 0.969 RESID 41 (K): CA 60.891 60.891 59.384 1.507 RESID 41 (K): CB 32.067 32.067 31.936 0.131 RESID 41 (K): H 8.482 8.482 8.376 0.106 RESID 42 (T): N 119.555 119.555 111.744 7.811 RESID 42 (T): HA 4.000 4.000 4.222 -0.222 RESID 42 (T): C 176.633 176.633 176.589 0.044 RESID 42 (T): CA 66.574 66.574 65.431 1.143 RESID 42 (T): CB 67.924 67.924 69.000 -1.076 RESID 42 (T): H 7.863 7.863 7.477 0.386 RESID 43 (M): N 122.839 122.839 121.994 0.845 RESID 43 (M): HA 4.022 4.022 4.062 -0.040 RESID 43 (M): C 177.290 177.290 178.139 -0.849 RESID 43 (M): CA 59.731 59.731 59.660 0.071 RESID 43 (M): CB 33.610 33.610 32.435 1.175 RESID 43 (M): H 8.714 8.714 7.658 1.056 RESID 44 (N): N 118.049 118.049 117.538 0.511 RESID 44 (N): HA 4.374 4.374 4.330 0.044 RESID 44 (N): C 176.297 176.297 177.340 -1.043 RESID 44 (N): CA 56.894 56.894 56.169 0.725 RESID 44 (N): CB 39.406 39.406 39.010 0.396 RESID 44 (N): H 8.988 8.988 8.509 0.479 RESID 45 (A): N 119.260 119.260 121.713 -2.453 RESID 45 (A): HA 4.066 4.066 4.199 -0.133 RESID 45 (A): C 180.476 180.476 179.887 0.589 RESID 45 (A): CA 55.268 55.268 54.372 0.896 RESID 45 (A): CB 17.688 17.688 18.272 -0.584 RESID 45 (A): H 7.675 7.675 7.548 0.127 RESID 46 (A): N 121.126 121.126 124.352 -3.226 RESID 46 (A): HA 4.116 4.116 4.271 -0.155 RESID 46 (A): C 179.314 179.314 179.041 0.273 RESID 46 (A): CA 54.986 54.986 55.145 -0.159 RESID 46 (A): CB 18.222 18.222 18.655 -0.433 RESID 46 (A): H 7.872 7.872 7.857 0.015 RESID 47 (L): N 119.328 119.328 115.054 4.274 RESID 47 (L): HA 4.191 4.191 3.918 0.273 RESID 47 (L): C 180.403 180.403 177.901 2.502 RESID 47 (L): CA 58.046 58.046 57.869 0.177 RESID 47 (L): CB 41.950 41.950 41.544 0.406 RESID 47 (L): H 8.529 8.529 7.489 1.040 RESID 48 (I): N 121.653 121.653 118.616 3.037 RESID 48 (I): HA 3.702 3.702 3.792 -0.090 RESID 48 (I): C 178.730 178.730 178.168 0.562 RESID 48 (I): CA 64.910 64.910 63.022 1.888 RESID 48 (I): CB 37.912 37.912 36.711 1.201 RESID 48 (I): H 8.386 8.386 7.573 0.813 RESID 49 (K): N 119.896 119.896 118.923 0.973 RESID 49 (K): HA 4.043 4.043 4.190 -0.147 RESID 49 (K): C 179.999 179.999 179.701 0.298 RESID 49 (K): CA 59.057 59.057 59.255 -0.199 RESID 49 (K): CB 31.961 31.961 33.035 -1.074 RESID 49 (K): H 7.456 7.456 7.622 -0.166 RESID 50 (I): N 119.964 119.964 115.556 4.408 RESID 50 (I): HA 3.736 3.736 4.216 -0.480 RESID 50 (I): C 177.960 177.960 177.817 0.143 RESID 50 (I): CA 64.349 64.349 63.767 0.583 RESID 50 (I): CB 38.132 38.132 37.813 0.319 RESID 50 (I): H 8.154 8.154 8.826 -0.672 RESID 51 (G): N 106.709 106.709 107.710 -1.001 RESID 51 (G): C 174.461 174.461 174.880 -0.419 RESID 51 (G): CA 45.909 45.909 46.222 -0.313 RESID 51 (G): H 7.932 7.932 7.890 0.042 RESID 52 (E): N 118.736 118.736 118.934 -0.198 RESID 52 (E): HA 4.320 4.320 4.176 0.144 RESID 52 (E): C 176.789 176.789 177.125 -0.336 RESID 52 (E): CA 56.274 56.274 57.510 -1.236 RESID 52 (E): CB 30.112 30.112 29.573 0.539 RESID 52 (E): H 7.597 7.597 7.609 -0.012 RESID 53 (V): N 122.982 122.982 119.065 3.917 RESID 53 (V): HA 4.261 4.261 4.462 -0.201 RESID 53 (V): CA 60.385 60.385 58.747 1.638 RESID 53 (V): CB 32.822 32.822 31.057 1.765 RESID 53 (V): H 7.511 7.511 7.527 -0.016 RESID 54 (P): HA 4.645 4.645 4.802 -0.157 RESID 54 (P): CA 61.578 61.578 61.574 0.004 RESID 54 (P): CB 31.535 31.535 31.067 0.468 RESID 55 (P): HA 4.191 4.191 4.388 -0.197 RESID 55 (P): C 178.258 178.258 176.911 1.347 RESID 55 (P): CA 65.428 65.428 64.637 0.791 RESID 55 (P): CB 31.846 31.846 31.774 0.072 RESID 56 (D): N 114.117 114.117 117.403 -3.286 RESID 56 (D): HA 4.491 4.491 4.500 -0.009 RESID 56 (D): C 176.696 176.696 177.030 -0.334 RESID 56 (D): CA 55.138 55.138 55.911 -0.773 RESID 56 (D): CB 39.726 39.726 40.854 -1.128 RESID 56 (D): H 8.489 8.489 8.216 0.273 RESID 57 (Q): N 117.641 117.641 117.418 0.223 RESID 57 (Q): HA 4.374 4.374 4.303 0.071 RESID 57 (Q): C 175.765 175.765 176.881 -1.116 RESID 57 (Q): CA 55.290 55.290 56.566 -1.276 RESID 57 (Q): CB 29.646 29.646 29.548 0.098 RESID 57 (Q): H 8.206 8.206 7.538 0.668 RESID 58 (L): N 122.141 122.141 121.615 0.526 RESID 58 (L): HA 4.450 4.450 4.140 0.310 RESID 58 (L): C 176.849 176.849 176.987 -0.138 RESID 58 (L): CA 54.995 54.995 56.329 -1.334 RESID 58 (L): CB 43.231 43.231 42.425 0.806 RESID 58 (L): H 7.152 7.152 7.769 -0.617 RESID 59 (D): N 125.643 125.643 120.262 5.381 RESID 59 (D): HA 4.719 4.719 4.837 -0.118 RESID 59 (D): C 177.249 177.249 177.126 0.123 RESID 59 (D): CA 53.403 53.403 53.227 0.176 RESID 59 (D): CB 42.232 42.232 43.310 -1.078 RESID 59 (D): H 9.312 9.312 8.388 0.924 RESID 60 (S): N 116.550 116.550 114.532 2.018 RESID 60 (S): HA 4.124 4.124 4.274 -0.150 RESID 60 (S): C 176.840 176.840 176.089 0.751 RESID 60 (S): CA 61.722 61.722 60.705 1.017 RESID 60 (S): CB 62.815 62.815 63.202 -0.387 RESID 60 (S): H 8.647 8.647 8.595 0.052 RESID 61 (Q): N 121.394 121.394 120.025 1.369 RESID 61 (Q): HA 4.131 4.131 4.252 -0.121 RESID 61 (Q): C 178.629 178.629 177.239 1.390 RESID 61 (Q): CA 58.753 58.753 58.480 0.273 RESID 61 (Q): CB 28.253 28.253 28.833 -0.580 RESID 61 (Q): H 8.453 8.453 8.086 0.367 RESID 62 (D): N 122.187 122.187 120.845 1.342 RESID 62 (D): HA 4.619 4.619 4.500 0.119 RESID 62 (D): C 178.318 178.318 178.579 -0.261 RESID 62 (D): CA 57.462 57.462 58.007 -0.545 RESID 62 (D): CB 41.036 41.036 40.276 0.760 RESID 62 (D): H 8.311 8.311 8.497 -0.186 RESID 63 (K): N 120.325 120.325 118.150 2.175 RESID 63 (K): HA 4.009 4.009 4.132 -0.123 RESID 63 (K): C 178.765 178.765 179.019 -0.254 RESID 63 (K): CA 59.753 59.753 58.521 1.232 RESID 63 (K): CB 32.453 32.453 32.192 0.261 RESID 63 (K): H 7.923 7.923 7.626 0.297 RESID 64 (L): N 119.491 119.491 119.384 0.107 RESID 64 (L): HA 4.226 4.226 4.193 0.033 RESID 64 (L): C 179.526 179.526 178.680 0.846 RESID 64 (L): CA 57.798 57.798 57.795 0.003 RESID 64 (L): CB 41.775 41.775 41.771 0.004 RESID 64 (L): H 7.820 7.820 7.442 0.378 RESID 65 (W): N 120.674 120.674 122.316 -1.642 RESID 65 (W): HA 4.308 4.308 4.582 -0.274 RESID 65 (W): C 177.379 177.379 177.819 -0.440 RESID 65 (W): CA 61.802 61.802 59.605 2.196 RESID 65 (W): CB 28.411 28.411 28.623 -0.212 RESID 65 (W): H 8.196 8.196 8.374 -0.178 RESID 66 (A): N 120.606 120.606 119.558 1.048 RESID 66 (A): HA 3.709 3.709 3.665 0.044 RESID 66 (A): C 180.376 180.376 178.843 1.533 RESID 66 (A): CA 55.564 55.564 54.687 0.877 RESID 66 (A): CB 17.654 17.654 18.249 -0.595 RESID 66 (A): H 8.305 8.305 7.408 0.897 RESID 67 (D): N 119.175 119.175 118.632 0.543 RESID 67 (D): HA 4.450 4.450 4.336 0.114 RESID 67 (D): C 178.757 178.757 177.924 0.833 RESID 67 (D): CA 57.492 57.492 56.542 0.950 RESID 67 (D): CB 40.154 40.154 40.638 -0.484 RESID 67 (D): H 7.945 7.945 7.652 0.293 RESID 68 (E): N 122.322 122.322 118.628 3.694 RESID 68 (E): HA 4.015 4.015 4.090 -0.075 RESID 68 (E): C 180.055 180.055 178.473 1.582 RESID 68 (E): CA 60.110 60.110 59.018 1.092 RESID 68 (E): CB 29.647 29.647 29.819 -0.172 RESID 68 (E): H 8.168 8.168 8.140 0.028 RESID 69 (V): N 122.135 122.135 116.996 5.139 RESID 69 (V): HA 3.252 3.252 3.761 -0.509 RESID 69 (V): C 177.736 177.736 177.858 -0.122 RESID 69 (V): CA 66.539 66.539 65.469 1.070 RESID 69 (V): CB 31.242 31.242 31.754 -0.512 RESID 69 (V): H 8.424 8.424 7.252 1.172 RESID 70 (R): N 121.373 121.373 120.070 1.303 RESID 70 (R): HA 3.692 3.692 3.822 -0.130 RESID 70 (R): C 179.117 179.117 178.034 1.083 RESID 70 (R): CA 60.165 60.165 58.965 1.200 RESID 70 (R): CB 29.654 29.654 29.165 0.489 RESID 70 (R): H 7.916 7.916 7.516 0.400 RESID 71 (E): N 119.075 119.075 117.866 1.209 RESID 71 (E): HA 4.063 4.063 4.143 -0.080 RESID 71 (E): C 179.119 179.119 178.731 0.388 RESID 71 (E): CA 59.687 59.687 59.047 0.640 RESID 71 (E): CB 29.270 29.270 28.959 0.311 RESID 71 (E): H 8.031 8.031 7.662 0.369 RESID 72 (L): N 120.503 120.503 119.673 0.830 RESID 72 (L): HA 4.057 4.057 4.269 -0.212 RESID 72 (L): C 178.734 178.734 178.648 0.086 RESID 72 (L): CA 57.422 57.422 56.261 1.161 RESID 72 (L): CB 41.408 41.408 41.279 0.129 RESID 72 (L): H 8.175 8.175 7.997 0.178 RESID 73 (S): N 115.243 115.243 116.581 -1.338 RESID 73 (S): HA 3.824 3.824 3.991 -0.167 RESID 73 (S): C 175.697 175.697 176.579 -0.882 RESID 73 (S): CA 62.384 62.384 61.466 0.918 RESID 73 (S): CB 62.093 62.093 62.674 -0.581 RESID 73 (S): H 8.411 8.411 7.891 0.520 RESID 74 (Y): N 121.342 121.342 119.722 1.620 RESID 74 (Y): HA 4.491 4.491 4.273 0.218 RESID 74 (Y): C 178.747 178.747 177.980 0.767 RESID 74 (Y): CA 60.435 60.435 60.572 -0.137 RESID 74 (Y): CB 37.507 37.507 37.993 -0.486 RESID 74 (Y): H 7.314 7.314 7.306 0.008 RESID 75 (V): N 120.779 120.779 118.081 2.698 RESID 75 (V): HA 3.861 3.861 3.791 0.070 RESID 75 (V): C 179.788 179.788 177.962 1.826 RESID 75 (V): CA 66.048 66.048 65.306 0.742 RESID 75 (V): CB 31.714 31.714 31.867 -0.153 RESID 75 (V): H 7.740 7.740 7.685 0.055 RESID 76 (I): N 120.598 120.598 120.923 -0.325 RESID 76 (I): HA 3.700 3.700 3.603 0.097 RESID 76 (I): C 177.066 177.066 177.961 -0.895 RESID 76 (I): CA 65.919 65.919 65.205 0.714 RESID 76 (I): CB 37.385 37.385 37.265 0.120 RESID 76 (I): H 8.584 8.584 7.781 0.803 RESID 77 (E): N 120.468 120.468 120.760 -0.292 RESID 77 (E): HA 3.649 3.649 3.908 -0.259 RESID 77 (E): C 177.502 177.502 178.289 -0.787 RESID 77 (E): CA 60.862 60.862 59.987 0.875 RESID 77 (E): CB 29.352 29.352 29.255 0.097 RESID 77 (E): H 8.445 8.445 8.000 0.445 RESID 78 (D): N 117.382 117.382 119.636 -2.254 RESID 78 (D): HA 4.391 4.391 4.395 -0.004 RESID 78 (D): C 177.382 177.382 177.920 -0.538 RESID 78 (D): CA 57.495 57.495 57.252 0.243 RESID 78 (D): CB 41.935 41.935 40.744 1.191 RESID 78 (D): H 7.885 7.885 7.780 0.104 RESID 79 (A): N 120.171 120.171 121.035 -0.864 RESID 79 (A): HA 4.050 4.050 4.042 0.008 RESID 79 (A): C 181.193 181.193 179.068 2.125 RESID 79 (A): CA 55.055 55.055 55.177 -0.122 RESID 79 (A): CB 18.420 18.420 18.753 -0.333 RESID 79 (A): H 7.754 7.754 7.938 -0.184 RESID 80 (V): N 119.541 119.541 112.323 7.218 RESID 80 (V): HA 3.677 3.677 3.952 -0.275 RESID 80 (V): C 177.096 177.096 177.628 -0.532 RESID 80 (V): CA 67.084 67.084 63.802 3.282 RESID 80 (V): CB 31.443 31.443 32.012 -0.569 RESID 80 (V): H 8.635 8.635 7.414 1.221 RESID 81 (D): N 121.140 121.140 121.247 -0.107 RESID 81 (D): HA 4.469 4.469 4.329 0.140 RESID 81 (D): C 179.569 179.569 177.864 1.705 RESID 81 (D): CA 57.929 57.929 57.234 0.695 RESID 81 (D): CB 39.935 39.935 40.358 -0.423 RESID 81 (D): H 8.575 8.575 8.241 0.334 RESID 82 (K): N 118.159 118.159 118.898 -0.739 RESID 82 (K): HA 4.021 4.021 4.022 -0.001 RESID 82 (K): C 178.890 178.890 179.092 -0.202 RESID 82 (K): CA 59.067 59.067 59.186 -0.119 RESID 82 (K): CB 32.587 32.587 31.964 0.623 RESID 82 (K): H 8.079 8.079 7.649 0.430 RESID 83 (F): N 120.900 120.900 119.908 0.992 RESID 83 (F): HA 4.276 4.276 4.298 -0.022 RESID 83 (F): C 177.269 177.269 177.290 -0.021 RESID 83 (F): CA 60.943 60.943 61.717 -0.774 RESID 83 (F): CB 39.747 39.747 39.217 0.530 RESID 83 (F): H 8.015 8.015 7.900 0.115 RESID 84 (L): N 118.209 118.209 118.609 -0.400 RESID 84 (L): HA 3.942 3.942 4.183 -0.241 RESID 84 (L): C 178.774 178.774 178.783 -0.009 RESID 84 (L): CA 57.170 57.170 57.655 -0.485 RESID 84 (L): CB 42.193 42.193 41.805 0.388 RESID 84 (L): H 8.338 8.338 7.349 0.989 RESID 85 (V): N 116.078 116.078 119.297 -3.219 RESID 85 (V): HA 3.991 3.991 3.726 0.265 RESID 85 (V): C 177.252 177.252 177.721 -0.469 RESID 85 (V): CA 64.180 64.180 66.504 -2.325 RESID 85 (V): CB 31.890 31.890 31.882 0.008 RESID 85 (V): H 7.447 7.447 8.512 -1.065 RESID 86 (R): N 120.842 120.842 118.887 1.955 RESID 86 (R): HA 4.227 4.227 4.190 0.037 RESID 86 (R): C 177.520 177.520 179.403 -1.883 RESID 86 (R): CA 57.059 57.059 58.375 -1.316 RESID 86 (R): CB 30.263 30.263 29.668 0.595 RESID 86 (R): H 7.598 7.598 8.013 -0.415 RESID 87 (V): N 119.293 119.293 116.390 2.903 RESID 87 (V): HA 3.825 3.825 3.761 0.064 RESID 87 (V): C 176.121 176.121 176.993 -0.872 RESID 87 (V): CA 63.438 63.438 65.651 -2.213 RESID 87 (V): CB 31.772 31.772 30.682 1.090 RESID 87 (V): H 7.994 7.994 7.523 0.471 RESID 88 (H): N 120.016 120.016 118.514 1.502 RESID 88 (H): HA 4.637 4.637 4.482 0.155 RESID 88 (H): C 175.639 175.639 175.715 -0.076 RESID 88 (H): CA 56.351 56.351 56.054 0.297 RESID 88 (H): CB 29.681 29.681 30.673 -0.992 RESID 88 (H): H 7.969 7.969 7.832 0.137 RESID 89 (G): N 109.587 109.587 107.216 2.371 RESID 89 (G): C 173.730 173.730 174.226 -0.496 RESID 89 (G): CA 45.169 45.169 45.075 0.094 RESID 89 (G): H 8.083 8.083 8.122 -0.039 RESID 90 (V): N 118.224 118.224 123.016 -4.792 RESID 90 (V): HA 4.138 4.138 4.156 -0.018 RESID 90 (V): C 176.018 176.018 174.929 1.089 RESID 90 (V): CA 62.425 62.425 61.702 0.723 RESID 90 (V): CB 32.616 32.616 32.775 -0.159 RESID 90 (V): H 7.944 7.944 7.555 0.389 RESID 91 (E): N 124.313 124.313 123.411 0.902 RESID 91 (E): HA 4.606 4.606 4.677 -0.071 RESID 91 (E): CA 54.176 54.176 53.192 0.984 RESID 91 (E): CB 29.760 29.760 30.043 -0.283 RESID 91 (E): H 8.423 8.423 8.331 0.092 RESID 92 (P): HA 4.337 4.337 4.532 -0.195 RESID 92 (P): C 176.504 176.504 175.630 0.874 RESID 92 (P): CA 63.372 63.372 62.768 0.604 RESID 92 (P): CB 32.167 32.167 32.480 -0.313 RESID 93 (D): N 120.275 120.275 119.076 1.199 RESID 93 (D): HA 4.572 4.572 4.822 -0.250 RESID 93 (D): CA 53.970 53.970 53.163 0.808 RESID 93 (D): CB 41.515 41.515 43.569 -2.054 RESID 93 (D): H 8.286 8.286 8.423 -0.137 RESID 94 (D): N 121.181 121.181 125.668 -4.487 RESID 94 (D): HA 4.565 4.565 4.284 0.281 RESID 94 (D): C 176.474 176.474 177.241 -0.767 RESID 94 (D): CA 54.373 54.373 57.321 -2.948 RESID 94 (D): CB 41.225 41.225 40.937 0.288 RESID 94 (D): H 8.259 8.259 8.883 -0.624 RESID 95 (N): N 118.728 118.728 116.893 1.835 RESID 95 (N): HA 4.694 4.694 4.650 0.044 RESID 95 (N): C 176.272 176.272 177.826 -1.554 RESID 95 (N): CA 53.986 53.986 55.899 -1.913 RESID 95 (N): CB 38.729 38.729 39.160 -0.431 RESID 95 (N): H 8.474 8.474 8.465 0.009 RESID 96 (T): N 113.868 113.868 116.586 -2.718 RESID 96 (T): HA 4.220 4.220 4.139 0.081 RESID 96 (T): C 175.107 175.107 176.213 -1.106 RESID 96 (T): CA 63.200 63.200 65.026 -1.826 RESID 96 (T): CB 69.475 69.475 68.456 1.019 RESID 96 (T): H 8.263 8.263 7.473 0.790 RESID 97 (N): N 119.954 119.954 118.835 1.119 RESID 97 (N): HA 4.616 4.616 4.479 0.137 RESID 97 (N): C 176.275 176.275 176.398 -0.123 RESID 97 (N): CA 53.956 53.956 55.043 -1.087 RESID 97 (N): CB 38.692 38.692 38.405 0.287 RESID 97 (N): H 8.431 8.431 8.154 0.277 RESID 98 (G): N 108.847 108.847 106.358 2.489 RESID 98 (G): C 175.533 175.533 175.426 0.107 RESID 98 (G): CA 46.011 46.011 46.296 -0.285 RESID 98 (G): H 8.338 8.338 7.765 0.573 RESID 99 (F): N 118.492 118.492 119.653 -1.161 RESID 99 (F): HA 4.248 4.248 4.089 0.159 RESID 99 (F): CA 60.959 60.959 60.421 0.538 RESID 99 (F): CB 38.159 38.159 39.123 -0.964 RESID 99 (F): H 8.370 8.370 8.534 -0.164 RESID 100 (K): N 120.987 120.987 119.030 1.957 RESID 100 (K): H 8.256 8.256 8.444 -0.188 RESID 101 (G): N 108.186 108.186 106.704 1.482 RESID 101 (G): C 177.075 177.075 175.966 1.109 RESID 101 (G): CA 46.902 46.902 46.068 0.834 RESID 101 (G): H 8.300 8.300 7.613 0.687 RESID 102 (L): N 121.439 121.439 123.651 -2.212 RESID 102 (L): HA 4.097 4.097 3.885 0.212 RESID 102 (L): C 179.836 179.836 178.046 1.790 RESID 102 (L): CA 57.358 57.358 57.583 -0.225 RESID 102 (L): CB 41.770 41.770 42.187 -0.417 RESID 102 (L): H 7.777 7.777 8.079 -0.302 RESID 103 (M): N 122.290 122.290 117.382 4.908 RESID 103 (M): HA 4.220 4.220 3.882 0.338 RESID 103 (M): C 177.739 177.739 177.754 -0.015 RESID 103 (M): CA 58.739 58.739 58.107 0.632 RESID 103 (M): CB 31.895 31.895 32.007 -0.112 RESID 103 (M): H 8.409 8.409 7.872 0.537 RESID 104 (K): N 119.750 119.750 117.566 2.184 RESID 104 (K): HA 4.067 4.067 4.042 0.025 RESID 104 (K): C 179.301 179.301 179.285 0.016 RESID 104 (K): CA 59.764 59.764 59.129 0.635 RESID 104 (K): CB 32.047 32.047 31.746 0.301 RESID 104 (K): H 7.916 7.916 7.340 0.576 RESID 105 (R): N 117.967 117.967 118.860 -0.893 RESID 105 (R): HA 4.026 4.026 4.103 -0.077 RESID 105 (R): C 178.777 178.777 178.345 0.432 RESID 105 (R): CA 59.364 59.364 59.638 -0.274 RESID 105 (R): CB 30.997 30.997 30.332 0.665 RESID 105 (R): H 7.719 7.719 7.944 -0.225 RESID 106 (T): N 117.211 117.211 113.073 4.138 RESID 106 (T): HA 4.301 4.301 4.254 0.047 RESID 106 (T): C 176.254 176.254 176.046 0.208 RESID 106 (T): CA 67.860 67.860 66.040 1.821 RESID 106 (T): CB 67.860 67.860 68.531 -0.671 RESID 106 (T): H 8.152 8.152 7.821 0.331 RESID 107 (T): N 117.939 117.939 117.390 0.549 RESID 107 (T): HA 3.971 3.971 3.908 0.063 RESID 107 (T): C 176.780 176.780 176.214 0.566 RESID 107 (T): CA 66.822 66.822 66.242 0.580 RESID 107 (T): CB 68.818 68.818 68.610 0.208 RESID 107 (T): H 8.651 8.651 7.732 0.919 RESID 108 (K): N 120.867 120.867 120.732 0.135 RESID 108 (K): HA 4.022 4.022 4.055 -0.033 RESID 108 (K): C 179.045 179.045 178.420 0.625 RESID 108 (K): CA 59.834 59.834 59.129 0.705 RESID 108 (K): CB 32.473 32.473 32.163 0.310 RESID 108 (K): H 7.694 7.694 7.651 0.043 RESID 109 (L): N 119.472 119.472 116.971 2.501 RESID 109 (L): HA 4.321 4.321 4.251 0.070 RESID 109 (L): C 179.974 179.974 179.583 0.391 RESID 109 (L): CA 57.593 57.593 57.070 0.523 RESID 109 (L): CB 41.860 41.860 42.057 -0.197 RESID 109 (L): H 7.559 7.559 7.587 -0.028 RESID 110 (L): N 121.832 121.832 120.437 1.395 RESID 110 (L): HA 4.191 4.191 4.084 0.107 RESID 110 (L): C 178.101 178.101 178.696 -0.595 RESID 110 (L): CA 57.892 57.892 58.409 -0.517 RESID 110 (L): CB 41.884 41.884 41.154 0.730 RESID 110 (L): H 8.567 8.567 8.361 0.206 RESID 111 (K): N 117.972 117.972 118.166 -0.194 RESID 111 (K): HA 3.979 3.979 3.947 0.032 RESID 111 (K): C 177.677 177.677 178.522 -0.845 RESID 111 (K): CA 58.785 58.785 58.899 -0.114 RESID 111 (K): CB 32.209 32.209 31.853 0.356 RESID 111 (K): H 7.965 7.965 8.142 -0.177 RESID 112 (K): N 115.433 115.433 117.446 -2.013 RESID 112 (K): HA 4.110 4.110 3.985 0.125 RESID 112 (K): C 178.270 178.270 178.376 -0.106 RESID 112 (K): CA 58.951 58.951 58.680 0.271 RESID 112 (K): CB 32.791 32.791 32.143 0.648 RESID 112 (K): H 7.334 7.334 7.677 -0.343 RESID 113 (V): N 114.861 114.861 119.653 -4.792 RESID 113 (V): HA 3.831 3.831 3.776 0.055 RESID 113 (V): C 176.999 176.999 177.596 -0.597 RESID 113 (V): CA 63.505 63.505 65.745 -2.240 RESID 113 (V): CB 32.287 32.287 31.944 0.343 RESID 113 (V): H 7.298 7.298 7.683 -0.385 RESID 114 (V): N 121.457 121.457 119.031 2.426 RESID 114 (V): HA 3.722 3.722 3.785 -0.063 RESID 114 (V): C 177.737 177.737 177.342 0.395 RESID 114 (V): CA 65.224 65.224 65.655 -0.431 RESID 114 (V): CB 31.753 31.753 31.679 0.074 RESID 114 (V): H 7.855 7.855 8.180 -0.325 RESID 115 (D): N 120.804 120.804 120.148 0.656 RESID 115 (D): HA 4.455 4.455 4.440 0.015 RESID 115 (D): C 177.380 177.380 177.322 0.058 RESID 115 (D): CA 55.921 55.921 56.870 -0.949 RESID 115 (D): CB 40.372 40.372 40.818 -0.445 RESID 115 (D): H 8.311 8.311 8.009 0.302 RESID 116 (K): N 119.582 119.582 117.518 2.064 RESID 116 (K): HA 4.095 4.095 4.322 -0.227 RESID 116 (K): C 177.077 177.077 179.193 -2.116 RESID 116 (K): CA 57.711 57.711 57.853 -0.142 RESID 116 (K): CB 33.488 33.488 33.010 0.478 RESID 116 (K): H 7.639 7.639 7.710 -0.071 RESID 117 (H): N 115.246 115.246 116.820 -1.574 RESID 117 (H): HA 4.625 4.625 4.438 0.187 RESID 117 (H): C 175.497 175.497 176.573 -1.076 RESID 117 (H): CA 56.175 56.175 56.622 -0.447 RESID 117 (H): CB 30.475 30.475 30.108 0.367 RESID 117 (H): H 8.108 8.108 7.976 0.132 RESID 118 (G): N 109.944 109.944 107.518 2.426 RESID 118 (G): C 174.093 174.093 174.724 -0.631 RESID 118 (G): CA 46.064 46.064 45.566 0.498 RESID 118 (G): H 8.153 8.153 8.107 0.046 RESID 119 (I): N 118.468 118.468 122.879 -4.411 RESID 119 (I): HA 4.122 4.122 3.895 0.227 RESID 119 (I): C 174.777 174.777 174.774 0.003 RESID 119 (I): CA 61.101 61.101 61.414 -0.313 RESID 119 (I): CB 38.631 38.631 35.443 3.188 RESID 119 (I): H 7.828 7.828 7.531 0.297 N HA C CA CB H RESID 5 (A): 1.453 -0.321 -0.007 1.349 -0.214 0.330 RESID 6 (G): -1.360 ----- -0.261 -0.879 ----- 0.335 RESID 7 (A): -0.598 0.099 0.307 -0.998 0.580 0.195 RESID 8 (I): -0.966 0.053 -1.111 -1.072 -1.604 0.106 RESID 9 (A): -0.669 -0.120 1.295 0.197 0.219 -0.251 RESID 10 (K): -4.165 0.056 0.271 -0.487 0.155 0.018 RESID 11 (L): 1.671 -0.069 -0.183 0.447 1.176 0.411 RESID 12 (I): -2.577 -0.245 ----- 1.628 1.667 -0.047 RESID 13 (P): ----- 0.092 0.194 0.080 -0.220 ----- RESID 14 (K): -0.591 0.012 0.497 0.344 0.786 -0.792 RESID 15 (L): -0.329 -0.339 -0.195 0.820 -0.477 0.597 RESID 16 (G): -3.149 ----- 0.543 0.261 ----- 0.045 RESID 17 (E): -0.621 -0.038 0.136 -0.084 -0.541 0.117 RESID 18 (L): -0.885 -0.351 0.286 1.379 0.208 -0.816 RESID 19 (L): -3.309 -0.368 0.223 1.087 -0.012 -0.422 RESID 20 (V): -1.533 0.279 0.102 -1.621 0.451 -0.080 RESID 21 (G): -0.232 ----- 0.455 0.462 ----- -0.466 RESID 22 (E): -1.709 -0.203 0.857 1.298 -0.441 -0.011 RESID 23 (Y): -0.846 -0.468 1.200 0.376 -0.432 0.371 RESID 24 (K): 0.680 -0.347 1.005 0.220 -0.048 0.168 RESID 25 (L): 6.550 -0.109 1.441 1.133 0.160 0.592 RESID 26 (H): 4.196 -0.047 -0.087 0.504 0.997 0.622 RESID 27 (K): 0.492 -0.483 -0.028 1.064 -0.116 0.086 RESID 28 (G): 3.986 ----- -0.001 -0.203 ----- 1.054 RESID 29 (V): 0.363 0.488 0.462 -0.366 0.292 0.237 RESID 30 (K): 0.882 -0.200 -0.600 1.492 0.787 0.094 RESID 31 (K): -0.392 0.000 -1.056 -1.084 -0.231 -0.350 RESID 32 (N): -1.181 0.304 0.815 0.368 0.107 -0.125 RESID 33 (I): -0.320 -0.357 -0.457 0.908 -0.619 0.454 RESID 34 (E): 1.201 -0.073 0.671 0.408 1.017 -0.186 RESID 35 (D): -0.362 -0.109 0.152 0.241 -1.061 1.184 RESID 36 (L): 2.220 -0.104 -0.856 0.172 -0.331 0.426 RESID 37 (L): 0.192 -0.207 0.046 0.779 0.612 0.128 RESID 38 (K): -1.846 0.007 0.628 0.233 0.076 -0.077 RESID 39 (E): 1.356 0.191 0.524 -0.136 0.216 -0.025 RESID 40 (L): -2.356 -0.068 0.686 -0.168 -0.106 1.288 RESID 41 (K): 1.787 -0.049 0.969 1.507 0.131 0.106 RESID 42 (T): 7.811 -0.222 0.044 1.143 -1.076 0.386 RESID 43 (M): 0.845 -0.040 -0.849 0.071 1.175 1.056 RESID 44 (N): 0.511 0.044 -1.043 0.725 0.396 0.479 RESID 45 (A): -2.453 -0.133 0.589 0.896 -0.584 0.127 RESID 46 (A): -3.226 -0.155 0.273 -0.159 -0.433 0.015 RESID 47 (L): 4.274 0.273 2.502 0.177 0.406 1.040 RESID 48 (I): 3.037 -0.090 0.562 1.888 1.201 0.813 RESID 49 (K): 0.973 -0.147 0.298 -0.199 -1.074 -0.166 RESID 50 (I): 4.408 -0.480 0.143 0.583 0.319 -0.672 RESID 51 (G): -1.001 ----- -0.419 -0.313 ----- 0.042 RESID 52 (E): -0.198 0.144 -0.336 -1.236 0.539 -0.012 RESID 53 (V): 3.917 -0.201 ----- 1.638 1.765 -0.016 RESID 54 (P): ----- -0.157 ----- 0.004 0.468 ----- RESID 55 (P): ----- -0.197 1.347 0.791 0.072 ----- RESID 56 (D): -3.286 -0.009 -0.334 -0.773 -1.128 0.273 RESID 57 (Q): 0.223 0.071 -1.116 -1.276 0.098 0.668 RESID 58 (L): 0.526 0.310 -0.138 -1.334 0.806 -0.617 RESID 59 (D): 5.381 -0.118 0.123 0.176 -1.078 0.924 RESID 60 (S): 2.018 -0.150 0.751 1.017 -0.387 0.052 RESID 61 (Q): 1.369 -0.121 1.390 0.273 -0.580 0.367 RESID 62 (D): 1.342 0.119 -0.261 -0.545 0.760 -0.186 RESID 63 (K): 2.175 -0.123 -0.254 1.232 0.261 0.297 RESID 64 (L): 0.107 0.033 0.846 0.003 0.004 0.378 RESID 65 (W): -1.642 -0.274 -0.440 2.196 -0.212 -0.178 RESID 66 (A): 1.048 0.044 1.533 0.877 -0.595 0.897 RESID 67 (D): 0.543 0.114 0.833 0.950 -0.484 0.293 RESID 68 (E): 3.694 -0.075 1.582 1.092 -0.172 0.028 RESID 69 (V): 5.139 -0.509 -0.122 1.070 -0.512 1.172 RESID 70 (R): 1.303 -0.130 1.083 1.200 0.489 0.400 RESID 71 (E): 1.209 -0.080 0.388 0.640 0.311 0.369 RESID 72 (L): 0.830 -0.212 0.086 1.161 0.129 0.178 RESID 73 (S): -1.338 -0.167 -0.882 0.918 -0.581 0.520 RESID 74 (Y): 1.620 0.218 0.767 -0.137 -0.486 0.008 RESID 75 (V): 2.698 0.070 1.826 0.742 -0.153 0.055 RESID 76 (I): -0.325 0.097 -0.895 0.714 0.120 0.803 RESID 77 (E): -0.292 -0.259 -0.787 0.875 0.097 0.445 RESID 78 (D): -2.254 -0.004 -0.538 0.243 1.191 0.104 RESID 79 (A): -0.864 0.008 2.125 -0.122 -0.333 -0.184 RESID 80 (V): 7.218 -0.275 -0.532 3.282 -0.569 1.221 RESID 81 (D): -0.107 0.140 1.705 0.695 -0.423 0.334 RESID 82 (K): -0.739 -0.001 -0.202 -0.119 0.623 0.430 RESID 83 (F): 0.992 -0.022 -0.021 -0.774 0.530 0.115 RESID 84 (L): -0.400 -0.241 -0.009 -0.485 0.388 0.989 RESID 85 (V): -3.219 0.265 -0.469 -2.325 0.008 -1.065 RESID 86 (R): 1.955 0.037 -1.883 -1.316 0.595 -0.415 RESID 87 (V): 2.903 0.064 -0.872 -2.213 1.090 0.471 RESID 88 (H): 1.502 0.155 -0.076 0.297 -0.992 0.137 RESID 89 (G): 2.371 ----- -0.496 0.094 ----- -0.039 RESID 90 (V): -4.792 -0.018 1.089 0.723 -0.159 0.389 RESID 91 (E): 0.902 -0.071 ----- 0.984 -0.283 0.092 RESID 92 (P): ----- -0.195 0.874 0.604 -0.313 ----- RESID 93 (D): 1.199 -0.250 ----- 0.808 -2.054 -0.137 RESID 94 (D): -4.487 0.281 -0.767 -2.948 0.288 -0.624 RESID 95 (N): 1.835 0.044 -1.554 -1.913 -0.431 0.009 RESID 96 (T): -2.718 0.081 -1.106 -1.826 1.019 0.790 RESID 97 (N): 1.119 0.137 -0.123 -1.087 0.287 0.277 RESID 98 (G): 2.489 ----- 0.107 -0.285 ----- 0.573 RESID 99 (F): -1.161 0.159 ----- 0.538 -0.964 -0.164 RESID 100 (K): 1.957 ----- ----- ----- ----- -0.188 RESID 101 (G): 1.482 ----- 1.109 0.834 ----- 0.687 RESID 102 (L): -2.212 0.212 1.790 -0.225 -0.417 -0.302 RESID 103 (M): 4.908 0.338 -0.015 0.632 -0.112 0.537 RESID 104 (K): 2.184 0.025 0.016 0.635 0.301 0.576 RESID 105 (R): -0.893 -0.077 0.432 -0.274 0.665 -0.225 RESID 106 (T): 4.138 0.047 0.208 1.821 -0.671 0.331 RESID 107 (T): 0.549 0.063 0.566 0.580 0.208 0.919 RESID 108 (K): 0.135 -0.033 0.625 0.705 0.310 0.043 RESID 109 (L): 2.501 0.070 0.391 0.523 -0.197 -0.028 RESID 110 (L): 1.395 0.107 -0.595 -0.517 0.730 0.206 RESID 111 (K): -0.194 0.032 -0.845 -0.114 0.356 -0.177 RESID 112 (K): -2.013 0.125 -0.106 0.271 0.648 -0.343 RESID 113 (V): -4.792 0.055 -0.597 -2.240 0.343 -0.385 RESID 114 (V): 2.426 -0.063 0.395 -0.431 0.074 -0.325 RESID 115 (D): 0.656 0.015 0.058 -0.949 -0.445 0.302 RESID 116 (K): 2.064 -0.227 -2.116 -0.142 0.478 -0.071 RESID 117 (H): -1.574 0.187 -1.076 -0.447 0.367 0.132 RESID 118 (G): 2.426 ----- -0.631 0.498 ----- 0.046 RESID 119 (I): -4.411 0.227 0.003 -0.313 3.188 0.297 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 111 Average Difference: -0.493 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 124 Average Difference: -0.004 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 109 Average Difference: -0.137 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 115 Average Difference: -0.200 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.721 ppm Count: 106 Average Difference: -0.078 +/- 0.721 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 111 Average Difference: -0.188 +/- 0.456 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.507 0.242 RESID 4 (N): C 175.260 175.260 175.903 -0.643 RESID 4 (N): CA 53.831 53.831 54.472 -0.641 RESID 4 (N): CB 38.681 38.681 38.255 0.426 RESID 5 (A): N 123.648 123.648 118.877 4.771 RESID 5 (A): HA 4.290 4.290 4.538 -0.248 RESID 5 (A): C 178.256 178.256 179.133 -0.877 RESID 5 (A): CA 53.081 53.081 51.522 1.559 RESID 5 (A): CB 19.025 19.025 17.967 1.058 RESID 5 (A): H 8.520 8.520 8.111 0.409 RESID 6 (G): N 107.044 107.044 108.188 -1.144 RESID 6 (G): C 174.961 174.961 175.086 -0.125 RESID 6 (G): CA 45.830 45.830 46.999 -1.169 RESID 6 (G): H 8.350 8.350 8.357 -0.007 RESID 7 (A): N 123.366 123.366 123.638 -0.272 RESID 7 (A): HA 4.216 4.216 4.147 0.069 RESID 7 (A): C 179.006 179.006 178.807 0.199 RESID 7 (A): CA 53.703 53.703 54.455 -0.752 RESID 7 (A): CB 18.844 18.844 18.415 0.429 RESID 7 (A): H 8.078 8.078 8.036 0.042 RESID 8 (I): N 117.376 117.376 118.198 -0.822 RESID 8 (I): HA 3.780 3.780 3.769 0.011 RESID 8 (I): C 177.032 177.032 178.236 -1.204 RESID 8 (I): CA 63.158 63.158 64.300 -1.142 RESID 8 (I): CB 36.289 36.289 38.152 -1.863 RESID 8 (I): H 7.943 7.943 7.462 0.481 RESID 9 (A): N 121.414 121.414 122.551 -1.137 RESID 9 (A): HA 3.933 3.933 4.081 -0.148 RESID 9 (A): C 180.515 180.515 179.086 1.429 RESID 9 (A): CA 55.098 55.098 54.815 0.283 RESID 9 (A): CB 18.161 18.161 18.021 0.140 RESID 9 (A): H 8.062 8.062 7.650 0.412 RESID 10 (K): N 114.594 114.594 118.977 -4.383 RESID 10 (K): HA 4.164 4.164 4.108 0.056 RESID 10 (K): C 178.099 178.099 177.852 0.247 RESID 10 (K): CA 57.840 57.840 58.370 -0.530 RESID 10 (K): CB 32.469 32.469 32.317 0.152 RESID 10 (K): H 7.554 7.554 8.090 -0.536 RESID 11 (L): N 119.662 119.662 118.326 1.336 RESID 11 (L): HA 4.078 4.078 4.143 -0.065 RESID 11 (L): C 177.930 177.930 177.996 -0.066 RESID 11 (L): CA 56.556 56.556 56.269 0.287 RESID 11 (L): CB 43.088 43.088 41.745 1.343 RESID 11 (L): H 7.814 7.814 7.278 0.536 RESID 12 (I): N 117.945 117.945 120.926 -2.981 RESID 12 (I): HA 3.692 3.692 3.880 -0.188 RESID 12 (I): CA 67.629 67.629 66.230 1.399 RESID 12 (I): CB 36.410 36.410 34.937 1.473 RESID 12 (I): H 7.426 7.426 7.706 -0.280 RESID 13 (P): HA 4.403 4.403 4.276 0.127 RESID 13 (P): C 179.030 179.030 178.757 0.273 RESID 13 (P): CA 65.244 65.244 65.147 0.097 RESID 13 (P): CB 30.809 30.809 30.980 -0.171 RESID 14 (K): N 117.855 117.855 119.017 -1.162 RESID 14 (K): HA 4.145 4.145 4.125 0.020 RESID 14 (K): C 178.565 178.565 178.777 -0.212 RESID 14 (K): CA 59.433 59.433 59.233 0.200 RESID 14 (K): CB 32.925 32.925 32.162 0.763 RESID 14 (K): H 6.685 6.685 7.435 -0.750 RESID 15 (L): N 118.008 118.008 118.368 -0.360 RESID 15 (L): HA 4.003 4.003 4.271 -0.268 RESID 15 (L): C 178.662 178.662 178.742 -0.080 RESID 15 (L): CA 57.712 57.712 56.630 1.082 RESID 15 (L): CB 41.999 41.999 42.211 -0.212 RESID 15 (L): H 8.148 8.148 7.814 0.334 RESID 16 (G): N 103.895 103.895 107.882 -3.987 RESID 16 (G): C 176.838 176.838 175.468 1.370 RESID 16 (G): CA 47.365 47.365 47.417 -0.052 RESID 16 (G): H 8.104 8.104 8.042 0.062 RESID 17 (E): N 121.655 121.655 121.042 0.613 RESID 17 (E): HA 4.133 4.133 4.092 0.041 RESID 17 (E): C 179.007 179.007 178.303 0.704 RESID 17 (E): CA 58.811 58.811 58.977 -0.167 RESID 17 (E): CB 29.133 29.133 29.260 -0.127 RESID 17 (E): H 7.817 7.817 7.738 0.079 RESID 18 (L): N 117.834 117.834 116.376 1.458 RESID 18 (L): HA 4.118 4.118 4.339 -0.221 RESID 18 (L): C 177.658 177.658 177.418 0.240 RESID 18 (L): CA 57.029 57.029 55.435 1.594 RESID 18 (L): CB 41.670 41.670 41.524 0.146 RESID 18 (L): H 7.389 7.389 7.887 -0.498 RESID 19 (L): N 113.694 113.694 117.751 -4.057 RESID 19 (L): HA 4.162 4.162 4.377 -0.215 RESID 19 (L): C 178.123 178.123 178.311 -0.188 RESID 19 (L): CA 55.852 55.852 55.396 0.456 RESID 19 (L): CB 42.220 42.220 42.083 0.138 RESID 19 (L): H 7.269 7.269 7.763 -0.494 RESID 20 (V): N 112.778 112.778 113.803 -1.025 RESID 20 (V): HA 4.443 4.443 4.116 0.327 RESID 20 (V): C 177.021 177.021 176.710 0.311 RESID 20 (V): CA 61.855 61.855 63.892 -2.037 RESID 20 (V): CB 32.778 32.778 32.276 0.502 RESID 20 (V): H 7.356 7.356 7.805 -0.449 RESID 21 (G): N 108.962 108.962 107.186 1.776 RESID 21 (G): C 173.813 173.813 174.397 -0.584 RESID 21 (G): CA 45.046 45.046 44.683 0.363 RESID 21 (G): H 7.925 7.925 8.187 -0.262 RESID 22 (E): N 120.607 120.607 122.514 -1.907 RESID 22 (E): HA 4.278 4.278 4.608 -0.330 RESID 22 (E): C 175.869 175.869 175.466 0.403 RESID 22 (E): CA 56.030 56.030 55.364 0.666 RESID 22 (E): CB 28.681 28.681 28.977 -0.296 RESID 22 (E): H 8.300 8.300 8.075 0.225 RESID 23 (Y): N 120.738 120.738 118.503 2.235 RESID 23 (Y): HA 4.557 4.557 5.085 -0.528 RESID 23 (Y): C 175.264 175.264 174.509 0.755 RESID 23 (Y): CA 57.561 57.561 57.256 0.305 RESID 23 (Y): CB 39.246 39.246 39.275 -0.029 RESID 23 (Y): H 7.756 7.756 7.465 0.291 RESID 24 (K): N 122.095 122.095 121.918 0.177 RESID 24 (K): HA 4.183 4.183 4.636 -0.453 RESID 24 (K): C 175.742 175.742 174.596 1.146 RESID 24 (K): CA 56.118 56.118 55.811 0.307 RESID 24 (K): CB 30.719 30.719 30.901 -0.183 RESID 24 (K): H 8.692 8.692 8.821 -0.129 RESID 25 (L): N 121.123 121.123 118.979 2.144 RESID 25 (L): HA 4.492 4.492 4.771 -0.279 RESID 25 (L): C 177.487 177.487 176.449 1.038 RESID 25 (L): CA 54.334 54.334 53.480 0.854 RESID 25 (L): CB 43.758 43.758 44.138 -0.380 RESID 25 (L): H 8.088 8.088 7.544 0.544 RESID 26 (H): N 122.993 122.993 118.841 4.152 RESID 26 (H): HA 4.501 4.501 4.630 -0.129 RESID 26 (H): C 176.716 176.716 176.382 0.334 RESID 26 (H): CA 57.197 57.197 56.404 0.792 RESID 26 (H): CB 31.357 31.357 31.578 -0.221 RESID 26 (H): H 8.882 8.882 8.591 0.291 RESID 27 (K): N 124.894 124.894 119.995 4.899 RESID 27 (K): HA 3.948 3.948 4.245 -0.297 RESID 27 (K): C 178.873 178.873 178.479 0.394 RESID 27 (K): CA 60.011 60.011 58.780 1.231 RESID 27 (K): CB 32.442 32.442 32.338 0.104 RESID 27 (K): H 8.699 8.699 8.147 0.552 RESID 28 (G): N 111.258 111.258 106.035 5.223 RESID 28 (G): C 176.131 176.131 175.294 0.837 RESID 28 (G): CA 46.490 46.490 46.278 0.212 RESID 28 (G): H 9.814 9.814 8.646 1.168 RESID 29 (V): N 122.719 122.719 121.812 0.907 RESID 29 (V): HA 3.892 3.892 3.752 0.140 RESID 29 (V): C 177.628 177.628 177.793 -0.165 RESID 29 (V): CA 65.520 65.520 64.713 0.807 RESID 29 (V): CB 31.742 31.742 31.718 0.024 RESID 29 (V): H 7.431 7.431 7.208 0.223 RESID 30 (K): N 119.791 119.791 119.398 0.393 RESID 30 (K): HA 3.635 3.635 3.702 -0.067 RESID 30 (K): C 177.666 177.666 178.051 -0.385 RESID 30 (K): CA 61.024 61.024 59.681 1.343 RESID 30 (K): CB 32.405 32.405 31.409 0.996 RESID 30 (K): H 8.255 8.255 7.596 0.659 RESID 31 (K): N 117.918 117.918 117.858 0.060 RESID 31 (K): HA 4.116 4.116 4.080 0.036 RESID 31 (K): C 177.784 177.784 178.372 -0.588 RESID 31 (K): CA 58.703 58.703 59.288 -0.585 RESID 31 (K): CB 31.845 31.845 31.803 0.042 RESID 31 (K): H 7.689 7.689 7.627 0.062 RESID 32 (N): N 116.347 116.347 116.696 -0.349 RESID 32 (N): HA 4.520 4.520 4.167 0.353 RESID 32 (N): C 177.764 177.764 176.761 1.003 RESID 32 (N): CA 56.315 56.315 55.457 0.858 RESID 32 (N): CB 38.632 38.632 38.590 0.042 RESID 32 (N): H 7.556 7.556 7.948 -0.392 RESID 33 (I): N 120.592 120.592 120.584 0.008 RESID 33 (I): HA 3.282 3.282 3.707 -0.425 RESID 33 (I): C 177.074 177.074 177.557 -0.483 RESID 33 (I): CA 65.888 65.888 63.178 2.710 RESID 33 (I): CB 37.178 37.178 36.904 0.274 RESID 33 (I): H 8.236 8.236 7.664 0.572 RESID 34 (E): N 120.595 120.595 119.876 0.719 RESID 34 (E): HA 3.788 3.788 3.865 -0.077 RESID 34 (E): C 179.739 179.739 178.998 0.741 RESID 34 (E): CA 60.239 60.239 59.781 0.458 RESID 34 (E): CB 29.845 29.845 28.911 0.934 RESID 34 (E): H 8.551 8.551 8.301 0.250 RESID 35 (D): N 120.600 120.600 121.007 -0.407 RESID 35 (D): HA 4.412 4.412 4.472 -0.060 RESID 35 (D): C 178.681 178.681 178.554 0.127 RESID 35 (D): CA 57.462 57.462 56.753 0.709 RESID 35 (D): CB 39.750 39.750 40.584 -0.834 RESID 35 (D): H 8.670 8.670 7.584 1.086 RESID 36 (L): N 123.004 123.004 121.744 1.260 RESID 36 (L): HA 4.095 4.095 4.390 -0.295 RESID 36 (L): C 178.035 178.035 179.009 -0.974 RESID 36 (L): CA 58.028 58.028 57.900 0.128 RESID 36 (L): CB 41.876 41.876 42.074 -0.198 RESID 36 (L): H 8.166 8.166 7.659 0.507 RESID 37 (L): N 120.178 120.178 119.635 0.543 RESID 37 (L): HA 3.856 3.856 3.927 -0.071 RESID 37 (L): C 178.128 178.128 178.033 0.095 RESID 37 (L): CA 58.675 58.675 58.607 0.068 RESID 37 (L): CB 42.155 42.155 41.416 0.739 RESID 37 (L): H 8.736 8.736 8.368 0.368 RESID 38 (K): N 118.110 118.110 118.124 -0.014 RESID 38 (K): HA 3.933 3.933 3.903 0.030 RESID 38 (K): C 179.533 179.533 178.739 0.794 RESID 38 (K): CA 60.273 60.273 59.889 0.384 RESID 38 (K): CB 32.277 32.277 32.117 0.160 RESID 38 (K): H 7.770 7.770 7.801 -0.031 RESID 39 (E): N 119.265 119.265 120.078 -0.813 RESID 39 (E): HA 4.302 4.302 4.143 0.159 RESID 39 (E): C 179.720 179.720 179.167 0.553 RESID 39 (E): CA 58.758 58.758 59.447 -0.689 RESID 39 (E): CB 29.590 29.590 29.676 -0.086 RESID 39 (E): H 7.709 7.709 7.658 0.051 RESID 40 (L): N 119.007 119.007 120.451 -1.444 RESID 40 (L): HA 4.050 4.050 4.034 0.016 RESID 40 (L): C 179.690 179.690 179.089 0.601 RESID 40 (L): CA 57.651 57.651 57.779 -0.128 RESID 40 (L): CB 41.685 41.685 40.803 0.882 RESID 40 (L): H 8.851 8.851 8.230 0.621 RESID 41 (K): N 120.500 120.500 118.618 1.882 RESID 41 (K): HA 3.952 3.952 3.918 0.034 RESID 41 (K): C 180.223 180.223 179.189 1.034 RESID 41 (K): CA 60.891 60.891 60.212 0.679 RESID 41 (K): CB 32.067 32.067 32.302 -0.235 RESID 41 (K): H 8.482 8.482 8.558 -0.076 RESID 42 (T): N 119.555 119.555 112.019 7.536 RESID 42 (T): HA 4.000 4.000 4.052 -0.052 RESID 42 (T): C 176.633 176.633 176.941 -0.308 RESID 42 (T): CA 66.574 66.574 65.503 1.071 RESID 42 (T): CB 67.924 67.924 68.735 -0.811 RESID 42 (T): H 7.863 7.863 7.556 0.307 RESID 43 (M): N 122.839 122.839 120.603 2.236 RESID 43 (M): HA 4.022 4.022 4.009 0.013 RESID 43 (M): C 177.290 177.290 177.998 -0.708 RESID 43 (M): CA 59.731 59.731 59.873 -0.142 RESID 43 (M): CB 33.610 33.610 32.127 1.482 RESID 43 (M): H 8.714 8.714 8.503 0.211 RESID 44 (N): N 118.049 118.049 118.156 -0.107 RESID 44 (N): HA 4.374 4.374 4.360 0.014 RESID 44 (N): C 176.297 176.297 176.982 -0.685 RESID 44 (N): CA 56.894 56.894 56.500 0.394 RESID 44 (N): CB 39.406 39.406 38.807 0.599 RESID 44 (N): H 8.988 8.988 7.988 1.000 RESID 45 (A): N 119.260 119.260 121.849 -2.589 RESID 45 (A): HA 4.066 4.066 4.179 -0.113 RESID 45 (A): C 180.476 180.476 179.107 1.369 RESID 45 (A): CA 55.268 55.268 54.246 1.022 RESID 45 (A): CB 17.688 17.688 18.185 -0.497 RESID 45 (A): H 7.675 7.675 7.443 0.232 RESID 46 (A): N 121.126 121.126 122.891 -1.765 RESID 46 (A): HA 4.116 4.116 4.084 0.032 RESID 46 (A): C 179.314 179.314 178.899 0.415 RESID 46 (A): CA 54.986 54.986 55.262 -0.276 RESID 46 (A): CB 18.222 18.222 18.654 -0.432 RESID 46 (A): H 7.872 7.872 8.073 -0.201 RESID 47 (L): N 119.328 119.328 115.676 3.652 RESID 47 (L): HA 4.191 4.191 3.771 0.420 RESID 47 (L): C 180.403 180.403 178.261 2.142 RESID 47 (L): CA 58.046 58.046 57.920 0.126 RESID 47 (L): CB 41.950 41.950 41.461 0.489 RESID 47 (L): H 8.529 8.529 7.397 1.132 RESID 48 (I): N 121.653 121.653 118.370 3.283 RESID 48 (I): HA 3.702 3.702 3.654 0.048 RESID 48 (I): C 178.730 178.730 178.064 0.666 RESID 48 (I): CA 64.910 64.910 64.512 0.398 RESID 48 (I): CB 37.912 37.912 37.622 0.290 RESID 48 (I): H 8.386 8.386 7.026 1.360 RESID 49 (K): N 119.896 119.896 118.949 0.947 RESID 49 (K): HA 4.043 4.043 4.173 -0.130 RESID 49 (K): C 179.999 179.999 179.462 0.537 RESID 49 (K): CA 59.057 59.057 59.199 -0.142 RESID 49 (K): CB 31.961 31.961 32.748 -0.787 RESID 49 (K): H 7.456 7.456 7.590 -0.134 RESID 50 (I): N 119.964 119.964 115.992 3.972 RESID 50 (I): HA 3.736 3.736 4.167 -0.431 RESID 50 (I): C 177.960 177.960 177.941 0.019 RESID 50 (I): CA 64.349 64.349 63.887 0.462 RESID 50 (I): CB 38.132 38.132 37.569 0.562 RESID 50 (I): H 8.154 8.154 8.735 -0.581 RESID 51 (G): N 106.709 106.709 109.260 -2.551 RESID 51 (G): C 174.461 174.461 175.288 -0.827 RESID 51 (G): CA 45.909 45.909 46.762 -0.853 RESID 51 (G): H 7.932 7.932 7.797 0.135 RESID 52 (E): N 118.736 118.736 118.716 0.020 RESID 52 (E): HA 4.320 4.320 4.604 -0.284 RESID 52 (E): C 176.789 176.789 176.536 0.253 RESID 52 (E): CA 56.274 56.274 54.986 1.288 RESID 52 (E): CB 30.112 30.112 29.768 0.344 RESID 52 (E): H 7.597 7.597 7.577 0.020 RESID 53 (V): N 122.982 122.982 123.512 -0.530 RESID 53 (V): HA 4.261 4.261 3.959 0.302 RESID 53 (V): CA 60.385 60.385 61.455 -1.070 RESID 53 (V): CB 32.822 32.822 31.581 1.241 RESID 53 (V): H 7.511 7.511 7.814 -0.303 RESID 54 (P): HA 4.645 4.645 4.777 -0.132 RESID 54 (P): CA 61.578 61.578 61.407 0.171 RESID 54 (P): CB 31.535 31.535 31.269 0.266 RESID 55 (P): HA 4.191 4.191 4.316 -0.125 RESID 55 (P): C 178.258 178.258 176.785 1.473 RESID 55 (P): CA 65.428 65.428 64.078 1.350 RESID 55 (P): CB 31.846 31.846 31.932 -0.086 RESID 56 (D): N 114.117 114.117 118.185 -4.068 RESID 56 (D): HA 4.491 4.491 4.507 -0.016 RESID 56 (D): C 176.696 176.696 177.215 -0.519 RESID 56 (D): CA 55.138 55.138 55.918 -0.780 RESID 56 (D): CB 39.726 39.726 41.106 -1.380 RESID 56 (D): H 8.489 8.489 8.564 -0.075 RESID 57 (Q): N 117.641 117.641 114.614 3.027 RESID 57 (Q): HA 4.374 4.374 4.301 0.073 RESID 57 (Q): C 175.765 175.765 175.236 0.529 RESID 57 (Q): CA 55.290 55.290 54.928 0.362 RESID 57 (Q): CB 29.646 29.646 29.279 0.367 RESID 57 (Q): H 8.206 8.206 7.673 0.533 RESID 58 (L): N 122.141 122.141 122.247 -0.106 RESID 58 (L): HA 4.450 4.450 4.492 -0.042 RESID 58 (L): C 176.849 176.849 175.571 1.278 RESID 58 (L): CA 54.995 54.995 55.459 -0.464 RESID 58 (L): CB 43.231 43.231 41.909 1.322 RESID 58 (L): H 7.152 7.152 7.409 -0.257 RESID 59 (D): N 125.643 125.643 126.155 -0.512 RESID 59 (D): HA 4.719 4.719 4.827 -0.108 RESID 59 (D): C 177.249 177.249 176.843 0.406 RESID 59 (D): CA 53.403 53.403 53.072 0.331 RESID 59 (D): CB 42.232 42.232 43.557 -1.325 RESID 59 (D): H 9.312 9.312 7.797 1.515 RESID 60 (S): N 116.550 116.550 115.926 0.624 RESID 60 (S): HA 4.124 4.124 4.233 -0.109 RESID 60 (S): C 176.840 176.840 176.457 0.383 RESID 60 (S): CA 61.722 61.722 61.266 0.456 RESID 60 (S): CB 62.815 62.815 63.538 -0.723 RESID 60 (S): H 8.647 8.647 8.523 0.124 RESID 61 (Q): N 121.394 121.394 120.806 0.588 RESID 61 (Q): HA 4.131 4.131 4.376 -0.245 RESID 61 (Q): C 178.629 178.629 177.062 1.567 RESID 61 (Q): CA 58.753 58.753 58.129 0.624 RESID 61 (Q): CB 28.253 28.253 28.255 -0.002 RESID 61 (Q): H 8.453 8.453 8.420 0.033 RESID 62 (D): N 122.187 122.187 118.468 3.719 RESID 62 (D): HA 4.619 4.619 4.436 0.183 RESID 62 (D): C 178.318 178.318 178.152 0.166 RESID 62 (D): CA 57.462 57.462 57.638 -0.176 RESID 62 (D): CB 41.036 41.036 40.074 0.962 RESID 62 (D): H 8.311 8.311 8.718 -0.407 RESID 63 (K): N 120.325 120.325 118.340 1.985 RESID 63 (K): HA 4.009 4.009 4.206 -0.197 RESID 63 (K): C 178.765 178.765 179.132 -0.367 RESID 63 (K): CA 59.753 59.753 58.473 1.280 RESID 63 (K): CB 32.453 32.453 32.034 0.419 RESID 63 (K): H 7.923 7.923 7.845 0.078 RESID 64 (L): N 119.491 119.491 120.366 -0.875 RESID 64 (L): HA 4.226 4.226 4.182 0.044 RESID 64 (L): C 179.526 179.526 179.218 0.308 RESID 64 (L): CA 57.798 57.798 57.527 0.271 RESID 64 (L): CB 41.775 41.775 41.548 0.227 RESID 64 (L): H 7.820 7.820 7.375 0.445 RESID 65 (W): N 120.674 120.674 122.082 -1.408 RESID 65 (W): HA 4.308 4.308 4.470 -0.162 RESID 65 (W): C 177.379 177.379 177.056 0.323 RESID 65 (W): CA 61.802 61.802 59.696 2.106 RESID 65 (W): CB 28.411 28.411 28.472 -0.061 RESID 65 (W): H 8.196 8.196 8.298 -0.102 RESID 66 (A): N 120.606 120.606 119.292 1.314 RESID 66 (A): HA 3.709 3.709 3.518 0.191 RESID 66 (A): C 180.376 180.376 178.877 1.499 RESID 66 (A): CA 55.564 55.564 54.698 0.866 RESID 66 (A): CB 17.654 17.654 18.103 -0.449 RESID 66 (A): H 8.305 8.305 7.601 0.704 RESID 67 (D): N 119.175 119.175 117.524 1.651 RESID 67 (D): HA 4.450 4.450 4.426 0.024 RESID 67 (D): C 178.757 178.757 177.898 0.859 RESID 67 (D): CA 57.492 57.492 56.688 0.804 RESID 67 (D): CB 40.154 40.154 41.000 -0.846 RESID 67 (D): H 7.945 7.945 8.056 -0.111 RESID 68 (E): N 122.322 122.322 119.195 3.127 RESID 68 (E): HA 4.015 4.015 4.096 -0.081 RESID 68 (E): C 180.055 180.055 178.960 1.095 RESID 68 (E): CA 60.110 60.110 59.325 0.785 RESID 68 (E): CB 29.647 29.647 29.750 -0.103 RESID 68 (E): H 8.168 8.168 7.876 0.292 RESID 69 (V): N 122.135 122.135 117.355 4.780 RESID 69 (V): HA 3.252 3.252 3.836 -0.584 RESID 69 (V): C 177.736 177.736 178.106 -0.370 RESID 69 (V): CA 66.539 66.539 65.619 0.920 RESID 69 (V): CB 31.242 31.242 31.313 -0.071 RESID 69 (V): H 8.424 8.424 7.251 1.173 RESID 70 (R): N 121.373 121.373 119.835 1.538 RESID 70 (R): HA 3.692 3.692 4.007 -0.315 RESID 70 (R): C 179.117 179.117 178.996 0.121 RESID 70 (R): CA 60.165 60.165 59.282 0.883 RESID 70 (R): CB 29.654 29.654 29.910 -0.256 RESID 70 (R): H 7.916 7.916 7.367 0.549 RESID 71 (E): N 119.075 119.075 119.626 -0.551 RESID 71 (E): HA 4.063 4.063 4.077 -0.014 RESID 71 (E): C 179.119 179.119 179.166 -0.047 RESID 71 (E): CA 59.687 59.687 59.050 0.637 RESID 71 (E): CB 29.270 29.270 28.481 0.789 RESID 71 (E): H 8.031 8.031 8.655 -0.624 RESID 72 (L): N 120.503 120.503 120.154 0.349 RESID 72 (L): HA 4.057 4.057 4.239 -0.182 RESID 72 (L): C 178.734 178.734 178.792 -0.058 RESID 72 (L): CA 57.422 57.422 56.589 0.833 RESID 72 (L): CB 41.408 41.408 41.099 0.309 RESID 72 (L): H 8.175 8.175 7.655 0.520 RESID 73 (S): N 115.243 115.243 115.607 -0.364 RESID 73 (S): HA 3.824 3.824 4.164 -0.340 RESID 73 (S): C 175.697 175.697 176.751 -1.054 RESID 73 (S): CA 62.384 62.384 61.194 1.190 RESID 73 (S): CB 62.093 62.093 62.564 -0.471 RESID 73 (S): H 8.411 8.411 8.225 0.186 RESID 74 (Y): N 121.342 121.342 123.658 -2.316 RESID 74 (Y): HA 4.491 4.491 4.231 0.260 RESID 74 (Y): C 178.747 178.747 177.502 1.245 RESID 74 (Y): CA 60.435 60.435 60.734 -0.299 RESID 74 (Y): CB 37.507 37.507 38.406 -0.899 RESID 74 (Y): H 7.314 7.314 7.671 -0.357 RESID 75 (V): N 120.779 120.779 117.936 2.843 RESID 75 (V): HA 3.861 3.861 3.532 0.329 RESID 75 (V): C 179.788 179.788 177.933 1.855 RESID 75 (V): CA 66.048 66.048 66.077 -0.029 RESID 75 (V): CB 31.714 31.714 31.046 0.669 RESID 75 (V): H 7.740 7.740 7.872 -0.132 RESID 76 (I): N 120.598 120.598 119.626 0.972 RESID 76 (I): HA 3.700 3.700 3.673 0.027 RESID 76 (I): C 177.066 177.066 178.040 -0.974 RESID 76 (I): CA 65.919 65.919 64.346 1.573 RESID 76 (I): CB 37.385 37.385 37.399 -0.014 RESID 76 (I): H 8.584 8.584 7.571 1.013 RESID 77 (E): N 120.468 120.468 119.226 1.242 RESID 77 (E): HA 3.649 3.649 3.882 -0.233 RESID 77 (E): C 177.502 177.502 178.663 -1.161 RESID 77 (E): CA 60.862 60.862 59.239 1.623 RESID 77 (E): CB 29.352 29.352 28.430 0.922 RESID 77 (E): H 8.445 8.445 8.043 0.402 RESID 78 (D): N 117.382 117.382 119.107 -1.725 RESID 78 (D): HA 4.391 4.391 4.352 0.039 RESID 78 (D): C 177.382 177.382 177.846 -0.464 RESID 78 (D): CA 57.495 57.495 56.967 0.528 RESID 78 (D): CB 41.935 41.935 40.620 1.315 RESID 78 (D): H 7.885 7.885 7.613 0.272 RESID 79 (A): N 120.171 120.171 121.990 -1.819 RESID 79 (A): HA 4.050 4.050 3.946 0.104 RESID 79 (A): C 181.193 181.193 179.622 1.571 RESID 79 (A): CA 55.055 55.055 55.094 -0.039 RESID 79 (A): CB 18.420 18.420 18.482 -0.062 RESID 79 (A): H 7.754 7.754 7.681 0.073 RESID 80 (V): N 119.541 119.541 112.300 7.241 RESID 80 (V): HA 3.677 3.677 3.662 0.015 RESID 80 (V): C 177.096 177.096 177.316 -0.220 RESID 80 (V): CA 67.084 67.084 65.145 1.939 RESID 80 (V): CB 31.443 31.443 31.707 -0.264 RESID 80 (V): H 8.635 8.635 7.228 1.407 RESID 81 (D): N 121.140 121.140 120.837 0.303 RESID 81 (D): HA 4.469 4.469 4.382 0.087 RESID 81 (D): C 179.569 179.569 178.342 1.227 RESID 81 (D): CA 57.929 57.929 57.021 0.908 RESID 81 (D): CB 39.935 39.935 40.628 -0.693 RESID 81 (D): H 8.575 8.575 8.002 0.573 RESID 82 (K): N 118.159 118.159 118.707 -0.548 RESID 82 (K): HA 4.021 4.021 4.000 0.021 RESID 82 (K): C 178.890 178.890 178.485 0.405 RESID 82 (K): CA 59.067 59.067 59.012 0.055 RESID 82 (K): CB 32.587 32.587 31.844 0.743 RESID 82 (K): H 8.079 8.079 7.810 0.269 RESID 83 (F): N 120.900 120.900 119.398 1.502 RESID 83 (F): HA 4.276 4.276 4.264 0.012 RESID 83 (F): C 177.269 177.269 177.284 -0.015 RESID 83 (F): CA 60.943 60.943 61.198 -0.255 RESID 83 (F): CB 39.747 39.747 39.001 0.746 RESID 83 (F): H 8.015 8.015 7.738 0.277 RESID 84 (L): N 118.209 118.209 117.714 0.495 RESID 84 (L): HA 3.942 3.942 4.045 -0.103 RESID 84 (L): C 178.774 178.774 178.474 0.300 RESID 84 (L): CA 57.170 57.170 57.445 -0.275 RESID 84 (L): CB 42.193 42.193 41.607 0.586 RESID 84 (L): H 8.338 8.338 7.678 0.660 RESID 85 (V): N 116.078 116.078 119.126 -3.048 RESID 85 (V): HA 3.991 3.991 3.736 0.256 RESID 85 (V): C 177.252 177.252 177.702 -0.450 RESID 85 (V): CA 64.180 64.180 65.970 -1.790 RESID 85 (V): CB 31.890 31.890 31.502 0.388 RESID 85 (V): H 7.447 7.447 7.250 0.197 RESID 86 (R): N 120.842 120.842 118.953 1.889 RESID 86 (R): HA 4.227 4.227 4.102 0.125 RESID 86 (R): C 177.520 177.520 179.347 -1.827 RESID 86 (R): CA 57.059 57.059 58.097 -1.038 RESID 86 (R): CB 30.263 30.263 29.841 0.422 RESID 86 (R): H 7.598 7.598 7.899 -0.301 RESID 87 (V): N 119.293 119.293 116.954 2.339 RESID 87 (V): HA 3.825 3.825 3.704 0.121 RESID 87 (V): C 176.121 176.121 177.102 -0.981 RESID 87 (V): CA 63.438 63.438 65.424 -1.986 RESID 87 (V): CB 31.772 31.772 30.848 0.924 RESID 87 (V): H 7.994 7.994 7.400 0.594 RESID 88 (H): N 120.016 120.016 118.747 1.269 RESID 88 (H): HA 4.637 4.637 4.373 0.264 RESID 88 (H): C 175.639 175.639 176.023 -0.384 RESID 88 (H): CA 56.351 56.351 56.161 0.190 RESID 88 (H): CB 29.681 29.681 30.296 -0.615 RESID 88 (H): H 7.969 7.969 7.801 0.168 RESID 89 (G): N 109.587 109.587 107.199 2.388 RESID 89 (G): C 173.730 173.730 174.427 -0.697 RESID 89 (G): CA 45.169 45.169 45.303 -0.134 RESID 89 (G): H 8.083 8.083 8.161 -0.078 RESID 90 (V): N 118.224 118.224 123.315 -5.091 RESID 90 (V): HA 4.138 4.138 3.973 0.165 RESID 90 (V): C 176.018 176.018 176.074 -0.056 RESID 90 (V): CA 62.425 62.425 62.557 -0.132 RESID 90 (V): CB 32.616 32.616 32.043 0.573 RESID 90 (V): H 7.944 7.944 7.771 0.173 RESID 91 (E): N 124.313 124.313 126.825 -2.512 RESID 91 (E): HA 4.606 4.606 4.272 0.334 RESID 91 (E): CA 54.176 54.176 55.197 -1.020 RESID 91 (E): CB 29.760 29.760 28.910 0.850 RESID 91 (E): H 8.423 8.423 8.374 0.049 RESID 92 (P): HA 4.337 4.337 4.454 -0.117 RESID 92 (P): C 176.504 176.504 175.664 0.840 RESID 92 (P): CA 63.372 63.372 63.291 0.081 RESID 92 (P): CB 32.167 32.167 32.425 -0.258 RESID 93 (D): N 120.275 120.275 120.124 0.151 RESID 93 (D): HA 4.572 4.572 4.776 -0.204 RESID 93 (D): CA 53.970 53.970 53.666 0.304 RESID 93 (D): CB 41.515 41.515 43.514 -1.999 RESID 93 (D): H 8.286 8.286 8.341 -0.055 RESID 94 (D): N 121.181 121.181 124.601 -3.420 RESID 94 (D): HA 4.565 4.565 4.650 -0.085 RESID 94 (D): C 176.474 176.474 176.667 -0.193 RESID 94 (D): CA 54.373 54.373 54.993 -0.620 RESID 94 (D): CB 41.225 41.225 42.042 -0.817 RESID 94 (D): H 8.259 8.259 8.676 -0.417 RESID 95 (N): N 118.728 118.728 118.781 -0.053 RESID 95 (N): HA 4.694 4.694 4.525 0.169 RESID 95 (N): C 176.272 176.272 177.825 -1.553 RESID 95 (N): CA 53.986 53.986 55.545 -1.559 RESID 95 (N): CB 38.729 38.729 38.295 0.434 RESID 95 (N): H 8.474 8.474 8.493 -0.019 RESID 96 (T): N 113.868 113.868 114.748 -0.880 RESID 96 (T): HA 4.220 4.220 4.070 0.150 RESID 96 (T): C 175.107 175.107 176.239 -1.132 RESID 96 (T): CA 63.200 63.200 64.689 -1.489 RESID 96 (T): CB 69.475 69.475 68.879 0.596 RESID 96 (T): H 8.263 8.263 7.997 0.266 RESID 97 (N): N 119.954 119.954 118.763 1.191 RESID 97 (N): HA 4.616 4.616 4.481 0.135 RESID 97 (N): C 176.275 176.275 176.386 -0.111 RESID 97 (N): CA 53.956 53.956 54.432 -0.476 RESID 97 (N): CB 38.692 38.692 38.720 -0.028 RESID 97 (N): H 8.431 8.431 7.576 0.855 RESID 98 (G): N 108.847 108.847 107.182 1.665 RESID 98 (G): C 175.533 175.533 175.212 0.321 RESID 98 (G): CA 46.011 46.011 46.072 -0.061 RESID 98 (G): H 8.338 8.338 8.106 0.232 RESID 99 (F): N 118.492 118.492 119.836 -1.344 RESID 99 (F): HA 4.248 4.248 4.086 0.162 RESID 99 (F): CA 60.959 60.959 59.527 1.432 RESID 99 (F): CB 38.159 38.159 39.122 -0.963 RESID 99 (F): H 8.370 8.370 8.547 -0.177 RESID 100 (K): N 120.987 120.987 119.251 1.736 RESID 100 (K): H 8.256 8.256 8.344 -0.088 RESID 101 (G): N 108.186 108.186 106.599 1.587 RESID 101 (G): C 177.075 177.075 175.907 1.168 RESID 101 (G): CA 46.902 46.902 46.282 0.620 RESID 101 (G): H 8.300 8.300 7.620 0.680 RESID 102 (L): N 121.439 121.439 123.946 -2.507 RESID 102 (L): HA 4.097 4.097 4.079 0.018 RESID 102 (L): C 179.836 179.836 178.231 1.605 RESID 102 (L): CA 57.358 57.358 57.507 -0.149 RESID 102 (L): CB 41.770 41.770 41.996 -0.226 RESID 102 (L): H 7.777 7.777 7.866 -0.089 RESID 103 (M): N 122.290 122.290 118.213 4.077 RESID 103 (M): HA 4.220 4.220 4.045 0.175 RESID 103 (M): C 177.739 177.739 177.845 -0.106 RESID 103 (M): CA 58.739 58.739 58.659 0.080 RESID 103 (M): CB 31.895 31.895 31.792 0.103 RESID 103 (M): H 8.409 8.409 8.240 0.169 RESID 104 (K): N 119.750 119.750 118.234 1.516 RESID 104 (K): HA 4.067 4.067 4.010 0.057 RESID 104 (K): C 179.301 179.301 179.142 0.159 RESID 104 (K): CA 59.764 59.764 59.540 0.224 RESID 104 (K): CB 32.047 32.047 31.724 0.323 RESID 104 (K): H 7.916 7.916 7.440 0.476 RESID 105 (R): N 117.967 117.967 119.739 -1.772 RESID 105 (R): HA 4.026 4.026 4.033 -0.007 RESID 105 (R): C 178.777 178.777 178.735 0.042 RESID 105 (R): CA 59.364 59.364 59.716 -0.352 RESID 105 (R): CB 30.997 30.997 30.372 0.625 RESID 105 (R): H 7.719 7.719 8.176 -0.457 RESID 106 (T): N 117.211 117.211 112.224 4.987 RESID 106 (T): HA 4.301 4.301 4.342 -0.041 RESID 106 (T): C 176.254 176.254 176.345 -0.091 RESID 106 (T): CA 67.860 67.860 65.361 2.499 RESID 106 (T): CB 67.860 67.860 68.402 -0.542 RESID 106 (T): H 8.152 8.152 8.028 0.124 RESID 107 (T): N 117.939 117.939 118.822 -0.883 RESID 107 (T): HA 3.971 3.971 3.846 0.125 RESID 107 (T): C 176.780 176.780 176.322 0.458 RESID 107 (T): CA 66.822 66.822 67.226 -0.404 RESID 107 (T): CB 68.818 68.818 68.622 0.196 RESID 107 (T): H 8.651 8.651 8.126 0.525 RESID 108 (K): N 120.867 120.867 121.540 -0.673 RESID 108 (K): HA 4.022 4.022 4.027 -0.005 RESID 108 (K): C 179.045 179.045 178.378 0.667 RESID 108 (K): CA 59.834 59.834 59.023 0.811 RESID 108 (K): CB 32.473 32.473 32.173 0.299 RESID 108 (K): H 7.694 7.694 7.866 -0.172 RESID 109 (L): N 119.472 119.472 117.773 1.699 RESID 109 (L): HA 4.321 4.321 4.184 0.137 RESID 109 (L): C 179.974 179.974 178.676 1.298 RESID 109 (L): CA 57.593 57.593 56.824 0.769 RESID 109 (L): CB 41.860 41.860 42.364 -0.504 RESID 109 (L): H 7.559 7.559 7.634 -0.075 RESID 110 (L): N 121.832 121.832 120.238 1.594 RESID 110 (L): HA 4.191 4.191 3.972 0.219 RESID 110 (L): C 178.101 178.101 178.769 -0.668 RESID 110 (L): CA 57.892 57.892 58.150 -0.258 RESID 110 (L): CB 41.884 41.884 41.493 0.391 RESID 110 (L): H 8.567 8.567 7.734 0.833 RESID 111 (K): N 117.972 117.972 117.416 0.556 RESID 111 (K): HA 3.979 3.979 4.011 -0.032 RESID 111 (K): C 177.677 177.677 178.480 -0.803 RESID 111 (K): CA 58.785 58.785 59.065 -0.280 RESID 111 (K): CB 32.209 32.209 31.497 0.712 RESID 111 (K): H 7.965 7.965 8.499 -0.534 RESID 112 (K): N 115.433 115.433 118.930 -3.497 RESID 112 (K): HA 4.110 4.110 4.039 0.071 RESID 112 (K): C 178.270 178.270 177.670 0.600 RESID 112 (K): CA 58.951 58.951 58.330 0.621 RESID 112 (K): CB 32.791 32.791 32.242 0.549 RESID 112 (K): H 7.334 7.334 7.465 -0.131 RESID 113 (V): N 114.861 114.861 119.781 -4.920 RESID 113 (V): HA 3.831 3.831 3.892 -0.061 RESID 113 (V): C 176.999 176.999 177.145 -0.146 RESID 113 (V): CA 63.505 63.505 66.497 -2.992 RESID 113 (V): CB 32.287 32.287 32.361 -0.074 RESID 113 (V): H 7.298 7.298 7.579 -0.281 RESID 114 (V): N 121.457 121.457 119.812 1.645 RESID 114 (V): HA 3.722 3.722 3.711 0.011 RESID 114 (V): C 177.737 177.737 177.489 0.248 RESID 114 (V): CA 65.224 65.224 66.581 -1.357 RESID 114 (V): CB 31.753 31.753 31.930 -0.177 RESID 114 (V): H 7.855 7.855 8.309 -0.454 RESID 115 (D): N 120.804 120.804 118.591 2.213 RESID 115 (D): HA 4.455 4.455 4.452 0.003 RESID 115 (D): C 177.380 177.380 177.123 0.257 RESID 115 (D): CA 55.921 55.921 56.162 -0.241 RESID 115 (D): CB 40.372 40.372 40.897 -0.525 RESID 115 (D): H 8.311 8.311 7.881 0.430 RESID 116 (K): N 119.582 119.582 117.970 1.612 RESID 116 (K): HA 4.095 4.095 4.123 -0.028 RESID 116 (K): C 177.077 177.077 177.802 -0.725 RESID 116 (K): CA 57.711 57.711 58.308 -0.597 RESID 116 (K): CB 33.488 33.488 33.794 -0.306 RESID 116 (K): H 7.639 7.639 7.779 -0.140 RESID 117 (H): N 115.246 115.246 112.268 2.978 RESID 117 (H): HA 4.625 4.625 4.814 -0.189 RESID 117 (H): C 175.497 175.497 175.862 -0.365 RESID 117 (H): CA 56.175 56.175 56.517 -0.342 RESID 117 (H): CB 30.475 30.475 32.367 -1.892 RESID 117 (H): H 8.108 8.108 8.051 0.057 RESID 118 (G): N 109.944 109.944 107.632 2.312 RESID 118 (G): C 174.093 174.093 174.463 -0.370 RESID 118 (G): CA 46.064 46.064 44.974 1.089 RESID 118 (G): H 8.153 8.153 7.670 0.483 RESID 119 (I): N 118.468 118.468 123.126 -4.658 RESID 119 (I): HA 4.122 4.122 3.958 0.164 RESID 119 (I): C 174.777 174.777 175.607 -0.830 RESID 119 (I): CA 61.101 61.101 61.900 -0.799 RESID 119 (I): CB 38.631 38.631 37.350 1.281 RESID 119 (I): H 7.828 7.828 8.118 -0.290 N HA C CA CB H RESID 5 (A): 4.771 -0.248 -0.877 1.559 1.058 0.409 RESID 6 (G): -1.144 ----- -0.125 -1.169 ----- -0.007 RESID 7 (A): -0.272 0.069 0.199 -0.752 0.429 0.042 RESID 8 (I): -0.822 0.011 -1.204 -1.142 -1.863 0.481 RESID 9 (A): -1.137 -0.148 1.429 0.283 0.140 0.412 RESID 10 (K): -4.383 0.056 0.247 -0.530 0.152 -0.536 RESID 11 (L): 1.336 -0.065 -0.066 0.287 1.343 0.536 RESID 12 (I): -2.981 -0.188 ----- 1.399 1.473 -0.280 RESID 13 (P): ----- 0.127 0.273 0.097 -0.171 ----- RESID 14 (K): -1.162 0.020 -0.212 0.200 0.763 -0.750 RESID 15 (L): -0.360 -0.268 -0.080 1.082 -0.212 0.334 RESID 16 (G): -3.987 ----- 1.370 -0.052 ----- 0.062 RESID 17 (E): 0.613 0.041 0.704 -0.167 -0.127 0.079 RESID 18 (L): 1.458 -0.221 0.240 1.594 0.146 -0.498 RESID 19 (L): -4.057 -0.215 -0.188 0.456 0.138 -0.494 RESID 20 (V): -1.025 0.327 0.311 -2.037 0.502 -0.449 RESID 21 (G): 1.776 ----- -0.584 0.363 ----- -0.262 RESID 22 (E): -1.907 -0.330 0.403 0.666 -0.296 0.225 RESID 23 (Y): 2.235 -0.528 0.755 0.305 -0.029 0.291 RESID 24 (K): 0.177 -0.453 1.146 0.307 -0.183 -0.129 RESID 25 (L): 2.144 -0.279 1.038 0.854 -0.380 0.544 RESID 26 (H): 4.152 -0.129 0.334 0.792 -0.221 0.291 RESID 27 (K): 4.899 -0.297 0.394 1.231 0.104 0.552 RESID 28 (G): 5.223 ----- 0.837 0.212 ----- 1.168 RESID 29 (V): 0.907 0.140 -0.165 0.807 0.024 0.223 RESID 30 (K): 0.393 -0.067 -0.385 1.343 0.996 0.659 RESID 31 (K): 0.060 0.036 -0.588 -0.585 0.042 0.062 RESID 32 (N): -0.349 0.353 1.003 0.858 0.042 -0.392 RESID 33 (I): 0.008 -0.425 -0.483 2.710 0.274 0.572 RESID 34 (E): 0.719 -0.077 0.741 0.458 0.934 0.250 RESID 35 (D): -0.407 -0.060 0.127 0.709 -0.834 1.086 RESID 36 (L): 1.260 -0.295 -0.974 0.128 -0.198 0.507 RESID 37 (L): 0.543 -0.071 0.095 0.068 0.739 0.368 RESID 38 (K): -0.014 0.030 0.794 0.384 0.160 -0.031 RESID 39 (E): -0.813 0.159 0.553 -0.689 -0.086 0.051 RESID 40 (L): -1.444 0.016 0.601 -0.128 0.882 0.621 RESID 41 (K): 1.882 0.034 1.034 0.679 -0.235 -0.076 RESID 42 (T): 7.536 -0.052 -0.308 1.071 -0.811 0.307 RESID 43 (M): 2.236 0.013 -0.708 -0.142 1.482 0.211 RESID 44 (N): -0.107 0.014 -0.685 0.394 0.599 1.000 RESID 45 (A): -2.589 -0.113 1.369 1.022 -0.497 0.232 RESID 46 (A): -1.765 0.032 0.415 -0.276 -0.432 -0.201 RESID 47 (L): 3.652 0.420 2.142 0.126 0.489 1.132 RESID 48 (I): 3.283 0.048 0.666 0.398 0.290 1.360 RESID 49 (K): 0.947 -0.130 0.537 -0.142 -0.787 -0.134 RESID 50 (I): 3.972 -0.431 0.019 0.462 0.562 -0.581 RESID 51 (G): -2.551 ----- -0.827 -0.853 ----- 0.135 RESID 52 (E): 0.020 -0.284 0.253 1.288 0.344 0.020 RESID 53 (V): -0.530 0.302 ----- -1.070 1.241 -0.303 RESID 54 (P): ----- -0.132 ----- 0.171 0.266 ----- RESID 55 (P): ----- -0.125 1.473 1.350 -0.086 ----- RESID 56 (D): -4.068 -0.016 -0.519 -0.780 -1.380 -0.075 RESID 57 (Q): 3.027 0.073 0.529 0.362 0.367 0.533 RESID 58 (L): -0.106 -0.042 1.278 -0.464 1.322 -0.257 RESID 59 (D): -0.512 -0.108 0.406 0.331 -1.325 1.515 RESID 60 (S): 0.624 -0.109 0.383 0.456 -0.723 0.124 RESID 61 (Q): 0.588 -0.245 1.567 0.624 -0.002 0.033 RESID 62 (D): 3.719 0.183 0.166 -0.176 0.962 -0.407 RESID 63 (K): 1.985 -0.197 -0.367 1.280 0.419 0.078 RESID 64 (L): -0.875 0.044 0.308 0.271 0.227 0.445 RESID 65 (W): -1.408 -0.162 0.323 2.106 -0.061 -0.102 RESID 66 (A): 1.314 0.191 1.499 0.866 -0.449 0.704 RESID 67 (D): 1.651 0.024 0.859 0.804 -0.846 -0.111 RESID 68 (E): 3.127 -0.081 1.095 0.785 -0.103 0.292 RESID 69 (V): 4.780 -0.584 -0.370 0.920 -0.071 1.173 RESID 70 (R): 1.538 -0.315 0.121 0.883 -0.256 0.549 RESID 71 (E): -0.551 -0.014 -0.047 0.637 0.789 -0.624 RESID 72 (L): 0.349 -0.182 -0.058 0.833 0.309 0.520 RESID 73 (S): -0.364 -0.340 -1.054 1.190 -0.471 0.186 RESID 74 (Y): -2.316 0.260 1.245 -0.299 -0.899 -0.357 RESID 75 (V): 2.843 0.329 1.855 -0.029 0.669 -0.132 RESID 76 (I): 0.972 0.027 -0.974 1.573 -0.014 1.013 RESID 77 (E): 1.242 -0.233 -1.161 1.623 0.922 0.402 RESID 78 (D): -1.725 0.039 -0.464 0.528 1.315 0.272 RESID 79 (A): -1.819 0.104 1.571 -0.039 -0.062 0.073 RESID 80 (V): 7.241 0.015 -0.220 1.939 -0.264 1.407 RESID 81 (D): 0.303 0.087 1.227 0.908 -0.693 0.573 RESID 82 (K): -0.548 0.021 0.405 0.055 0.743 0.269 RESID 83 (F): 1.502 0.012 -0.015 -0.255 0.746 0.277 RESID 84 (L): 0.495 -0.103 0.300 -0.275 0.586 0.660 RESID 85 (V): -3.048 0.256 -0.450 -1.790 0.388 0.197 RESID 86 (R): 1.889 0.125 -1.827 -1.038 0.422 -0.301 RESID 87 (V): 2.339 0.121 -0.981 -1.986 0.924 0.594 RESID 88 (H): 1.269 0.264 -0.384 0.190 -0.615 0.168 RESID 89 (G): 2.388 ----- -0.697 -0.134 ----- -0.078 RESID 90 (V): -5.091 0.165 -0.056 -0.132 0.573 0.173 RESID 91 (E): -2.512 0.334 ----- -1.020 0.850 0.049 RESID 92 (P): ----- -0.117 0.840 0.081 -0.258 ----- RESID 93 (D): 0.151 -0.204 ----- 0.304 -1.999 -0.055 RESID 94 (D): -3.420 -0.085 -0.193 -0.620 -0.817 -0.417 RESID 95 (N): -0.053 0.169 -1.553 -1.559 0.434 -0.019 RESID 96 (T): -0.880 0.150 -1.132 -1.489 0.596 0.266 RESID 97 (N): 1.191 0.135 -0.111 -0.476 -0.028 0.855 RESID 98 (G): 1.665 ----- 0.321 -0.061 ----- 0.232 RESID 99 (F): -1.344 0.162 ----- 1.432 -0.963 -0.177 RESID 100 (K): 1.736 ----- ----- ----- ----- -0.088 RESID 101 (G): 1.587 ----- 1.168 0.620 ----- 0.680 RESID 102 (L): -2.507 0.018 1.605 -0.149 -0.226 -0.089 RESID 103 (M): 4.077 0.175 -0.106 0.080 0.103 0.169 RESID 104 (K): 1.516 0.057 0.159 0.224 0.323 0.476 RESID 105 (R): -1.772 -0.007 0.042 -0.352 0.625 -0.457 RESID 106 (T): 4.987 -0.041 -0.091 2.499 -0.542 0.124 RESID 107 (T): -0.883 0.125 0.458 -0.404 0.196 0.525 RESID 108 (K): -0.673 -0.005 0.667 0.811 0.299 -0.172 RESID 109 (L): 1.699 0.137 1.298 0.769 -0.504 -0.075 RESID 110 (L): 1.594 0.219 -0.668 -0.258 0.391 0.833 RESID 111 (K): 0.556 -0.032 -0.803 -0.280 0.712 -0.534 RESID 112 (K): -3.497 0.071 0.600 0.621 0.549 -0.131 RESID 113 (V): -4.920 -0.061 -0.146 -2.992 -0.074 -0.281 RESID 114 (V): 1.645 0.011 0.248 -1.357 -0.177 -0.454 RESID 115 (D): 2.213 0.003 0.257 -0.241 -0.525 0.430 RESID 116 (K): 1.612 -0.028 -0.725 -0.597 -0.306 -0.140 RESID 117 (H): 2.978 -0.189 -0.365 -0.342 -1.892 0.057 RESID 118 (G): 2.312 ----- -0.370 1.089 ----- 0.483 RESID 119 (I): -4.658 0.164 -0.830 -0.799 1.281 -0.290 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 111 Average Difference: -0.446 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 124 Average Difference: -0.018 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 109 Average Difference: -0.169 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 115 Average Difference: -0.200 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 0.705 ppm Count: 106 Average Difference: -0.095 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 111 Average Difference: -0.186 +/- 0.466 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.569 0.180 RESID 4 (N): C 175.260 175.260 175.615 -0.355 RESID 4 (N): CA 53.831 53.831 54.565 -0.734 RESID 4 (N): CB 38.681 38.681 38.244 0.437 RESID 5 (A): N 123.648 123.648 121.883 1.765 RESID 5 (A): HA 4.290 4.290 4.569 -0.279 RESID 5 (A): C 178.256 178.256 178.402 -0.146 RESID 5 (A): CA 53.081 53.081 51.427 1.654 RESID 5 (A): CB 19.025 19.025 19.047 -0.022 RESID 5 (A): H 8.520 8.520 8.015 0.505 RESID 6 (G): N 107.044 107.044 107.472 -0.428 RESID 6 (G): C 174.961 174.961 175.183 -0.222 RESID 6 (G): CA 45.830 45.830 46.797 -0.967 RESID 6 (G): H 8.350 8.350 7.863 0.487 RESID 7 (A): N 123.366 123.366 124.058 -0.692 RESID 7 (A): HA 4.216 4.216 4.107 0.109 RESID 7 (A): C 179.006 179.006 178.792 0.214 RESID 7 (A): CA 53.703 53.703 54.584 -0.881 RESID 7 (A): CB 18.844 18.844 18.363 0.481 RESID 7 (A): H 8.078 8.078 7.967 0.111 RESID 8 (I): N 117.376 117.376 118.446 -1.070 RESID 8 (I): HA 3.780 3.780 3.724 0.056 RESID 8 (I): C 177.032 177.032 178.249 -1.217 RESID 8 (I): CA 63.158 63.158 64.027 -0.869 RESID 8 (I): CB 36.289 36.289 38.000 -1.711 RESID 8 (I): H 7.943 7.943 7.335 0.608 RESID 9 (A): N 121.414 121.414 122.648 -1.234 RESID 9 (A): HA 3.933 3.933 4.012 -0.079 RESID 9 (A): C 180.515 180.515 179.097 1.418 RESID 9 (A): CA 55.098 55.098 54.794 0.304 RESID 9 (A): CB 18.161 18.161 18.059 0.102 RESID 9 (A): H 8.062 8.062 7.875 0.187 RESID 10 (K): N 114.594 114.594 118.868 -4.274 RESID 10 (K): HA 4.164 4.164 4.107 0.057 RESID 10 (K): C 178.099 178.099 178.082 0.017 RESID 10 (K): CA 57.840 57.840 58.364 -0.523 RESID 10 (K): CB 32.469 32.469 32.318 0.151 RESID 10 (K): H 7.554 7.554 7.833 -0.279 RESID 11 (L): N 119.662 119.662 118.452 1.210 RESID 11 (L): HA 4.078 4.078 4.111 -0.033 RESID 11 (L): C 177.930 177.930 177.854 0.076 RESID 11 (L): CA 56.556 56.556 56.146 0.410 RESID 11 (L): CB 43.088 43.088 41.793 1.295 RESID 11 (L): H 7.814 7.814 7.378 0.436 RESID 12 (I): N 117.945 117.945 120.578 -2.633 RESID 12 (I): HA 3.692 3.692 3.885 -0.193 RESID 12 (I): CA 67.629 67.629 66.115 1.514 RESID 12 (I): CB 36.410 36.410 34.706 1.704 RESID 12 (I): H 7.426 7.426 7.511 -0.085 RESID 13 (P): HA 4.403 4.403 4.301 0.102 RESID 13 (P): C 179.030 179.030 178.772 0.258 RESID 13 (P): CA 65.244 65.244 65.189 0.055 RESID 13 (P): CB 30.809 30.809 31.012 -0.202 RESID 14 (K): N 117.855 117.855 118.745 -0.890 RESID 14 (K): HA 4.145 4.145 4.057 0.088 RESID 14 (K): C 178.565 178.565 178.494 0.071 RESID 14 (K): CA 59.433 59.433 58.868 0.565 RESID 14 (K): CB 32.925 32.925 31.823 1.103 RESID 14 (K): H 6.685 6.685 7.422 -0.737 RESID 15 (L): N 118.008 118.008 116.863 1.145 RESID 15 (L): HA 4.003 4.003 4.384 -0.381 RESID 15 (L): C 178.662 178.662 178.896 -0.234 RESID 15 (L): CA 57.712 57.712 56.578 1.134 RESID 15 (L): CB 41.999 41.999 42.319 -0.320 RESID 15 (L): H 8.148 8.148 7.594 0.554 RESID 16 (G): N 103.895 103.895 108.450 -4.555 RESID 16 (G): C 176.838 176.838 175.483 1.355 RESID 16 (G): CA 47.365 47.365 47.094 0.271 RESID 16 (G): H 8.104 8.104 7.796 0.308 RESID 17 (E): N 121.655 121.655 121.442 0.213 RESID 17 (E): HA 4.133 4.133 4.071 0.062 RESID 17 (E): C 179.007 179.007 178.423 0.584 RESID 17 (E): CA 58.811 58.811 59.187 -0.376 RESID 17 (E): CB 29.133 29.133 29.716 -0.583 RESID 17 (E): H 7.817 7.817 7.598 0.219 RESID 18 (L): N 117.834 117.834 116.432 1.402 RESID 18 (L): HA 4.118 4.118 4.432 -0.314 RESID 18 (L): C 177.658 177.658 177.688 -0.030 RESID 18 (L): CA 57.029 57.029 55.413 1.616 RESID 18 (L): CB 41.670 41.670 41.645 0.025 RESID 18 (L): H 7.389 7.389 7.892 -0.503 RESID 19 (L): N 113.694 113.694 117.356 -3.662 RESID 19 (L): HA 4.162 4.162 4.386 -0.224 RESID 19 (L): C 178.123 178.123 178.451 -0.328 RESID 19 (L): CA 55.852 55.852 55.501 0.351 RESID 19 (L): CB 42.220 42.220 42.055 0.165 RESID 19 (L): H 7.269 7.269 7.720 -0.451 RESID 20 (V): N 112.778 112.778 112.851 -0.073 RESID 20 (V): HA 4.443 4.443 4.140 0.303 RESID 20 (V): C 177.021 177.021 176.867 0.154 RESID 20 (V): CA 61.855 61.855 63.553 -1.698 RESID 20 (V): CB 32.778 32.778 32.491 0.287 RESID 20 (V): H 7.356 7.356 7.825 -0.469 RESID 21 (G): N 108.962 108.962 107.110 1.852 RESID 21 (G): C 173.813 173.813 174.477 -0.664 RESID 21 (G): CA 45.046 45.046 44.706 0.341 RESID 21 (G): H 7.925 7.925 8.250 -0.325 RESID 22 (E): N 120.607 120.607 122.495 -1.888 RESID 22 (E): HA 4.278 4.278 4.641 -0.363 RESID 22 (E): C 175.869 175.869 175.701 0.168 RESID 22 (E): CA 56.030 56.030 55.371 0.659 RESID 22 (E): CB 28.681 28.681 28.825 -0.144 RESID 22 (E): H 8.300 8.300 8.206 0.094 RESID 23 (Y): N 120.738 120.738 118.598 2.140 RESID 23 (Y): HA 4.557 4.557 5.031 -0.474 RESID 23 (Y): C 175.264 175.264 174.328 0.936 RESID 23 (Y): CA 57.561 57.561 57.231 0.330 RESID 23 (Y): CB 39.246 39.246 39.274 -0.028 RESID 23 (Y): H 7.756 7.756 7.480 0.276 RESID 24 (K): N 122.095 122.095 121.637 0.458 RESID 24 (K): HA 4.183 4.183 4.531 -0.348 RESID 24 (K): C 175.742 175.742 174.469 1.273 RESID 24 (K): CA 56.118 56.118 55.911 0.207 RESID 24 (K): CB 30.719 30.719 31.003 -0.284 RESID 24 (K): H 8.692 8.692 8.487 0.205 RESID 25 (L): N 121.123 121.123 119.333 1.790 RESID 25 (L): HA 4.492 4.492 4.633 -0.141 RESID 25 (L): C 177.487 177.487 176.443 1.044 RESID 25 (L): CA 54.334 54.334 53.914 0.420 RESID 25 (L): CB 43.758 43.758 44.205 -0.447 RESID 25 (L): H 8.088 8.088 7.613 0.475 RESID 26 (H): N 122.993 122.993 118.440 4.553 RESID 26 (H): HA 4.501 4.501 4.781 -0.280 RESID 26 (H): C 176.716 176.716 176.102 0.614 RESID 26 (H): CA 57.197 57.197 54.600 2.597 RESID 26 (H): CB 31.357 31.357 30.730 0.627 RESID 26 (H): H 8.882 8.882 8.469 0.413 RESID 27 (K): N 124.894 124.894 120.108 4.786 RESID 27 (K): HA 3.948 3.948 4.285 -0.337 RESID 27 (K): C 178.873 178.873 178.277 0.596 RESID 27 (K): CA 60.011 60.011 58.237 1.774 RESID 27 (K): CB 32.442 32.442 32.444 -0.002 RESID 27 (K): H 8.699 8.699 8.477 0.222 RESID 28 (G): N 111.258 111.258 105.020 6.238 RESID 28 (G): C 176.131 176.131 175.345 0.786 RESID 28 (G): CA 46.490 46.490 46.095 0.395 RESID 28 (G): H 9.814 9.814 8.508 1.306 RESID 29 (V): N 122.719 122.719 120.678 2.041 RESID 29 (V): HA 3.892 3.892 3.879 0.013 RESID 29 (V): C 177.628 177.628 177.735 -0.107 RESID 29 (V): CA 65.520 65.520 64.929 0.591 RESID 29 (V): CB 31.742 31.742 31.778 -0.036 RESID 29 (V): H 7.431 7.431 7.387 0.044 RESID 30 (K): N 119.791 119.791 119.391 0.400 RESID 30 (K): HA 3.635 3.635 3.844 -0.209 RESID 30 (K): C 177.666 177.666 177.576 0.090 RESID 30 (K): CA 61.024 61.024 59.374 1.650 RESID 30 (K): CB 32.405 32.405 31.624 0.781 RESID 30 (K): H 8.255 8.255 7.550 0.705 RESID 31 (K): N 117.918 117.918 118.504 -0.586 RESID 31 (K): HA 4.116 4.116 4.059 0.057 RESID 31 (K): C 177.784 177.784 178.434 -0.650 RESID 31 (K): CA 58.703 58.703 59.018 -0.315 RESID 31 (K): CB 31.845 31.845 31.708 0.137 RESID 31 (K): H 7.689 7.689 7.879 -0.190 RESID 32 (N): N 116.347 116.347 116.859 -0.512 RESID 32 (N): HA 4.520 4.520 3.978 0.542 RESID 32 (N): C 177.764 177.764 176.945 0.819 RESID 32 (N): CA 56.315 56.315 55.650 0.665 RESID 32 (N): CB 38.632 38.632 38.474 0.158 RESID 32 (N): H 7.556 7.556 7.376 0.180 RESID 33 (I): N 120.592 120.592 119.876 0.716 RESID 33 (I): HA 3.282 3.282 3.708 -0.426 RESID 33 (I): C 177.074 177.074 177.473 -0.399 RESID 33 (I): CA 65.888 65.888 63.274 2.614 RESID 33 (I): CB 37.178 37.178 37.025 0.153 RESID 33 (I): H 8.236 8.236 7.570 0.666 RESID 34 (E): N 120.595 120.595 119.517 1.078 RESID 34 (E): HA 3.788 3.788 3.877 -0.089 RESID 34 (E): C 179.739 179.739 178.921 0.818 RESID 34 (E): CA 60.239 60.239 59.586 0.653 RESID 34 (E): CB 29.845 29.845 28.945 0.900 RESID 34 (E): H 8.551 8.551 8.443 0.108 RESID 35 (D): N 120.600 120.600 121.053 -0.453 RESID 35 (D): HA 4.412 4.412 4.516 -0.104 RESID 35 (D): C 178.681 178.681 178.197 0.484 RESID 35 (D): CA 57.462 57.462 56.457 1.005 RESID 35 (D): CB 39.750 39.750 41.227 -1.477 RESID 35 (D): H 8.670 8.670 7.513 1.157 RESID 36 (L): N 123.004 123.004 121.376 1.628 RESID 36 (L): HA 4.095 4.095 4.475 -0.380 RESID 36 (L): C 178.035 178.035 179.255 -1.220 RESID 36 (L): CA 58.028 58.028 57.411 0.617 RESID 36 (L): CB 41.876 41.876 42.036 -0.160 RESID 36 (L): H 8.166 8.166 7.652 0.514 RESID 37 (L): N 120.178 120.178 119.228 0.950 RESID 37 (L): HA 3.856 3.856 4.046 -0.190 RESID 37 (L): C 178.128 178.128 178.005 0.123 RESID 37 (L): CA 58.675 58.675 58.160 0.515 RESID 37 (L): CB 42.155 42.155 41.488 0.667 RESID 37 (L): H 8.736 8.736 8.155 0.581 RESID 38 (K): N 118.110 118.110 119.288 -1.178 RESID 38 (K): HA 3.933 3.933 3.939 -0.006 RESID 38 (K): C 179.533 179.533 178.937 0.596 RESID 38 (K): CA 60.273 60.273 59.668 0.605 RESID 38 (K): CB 32.277 32.277 32.091 0.186 RESID 38 (K): H 7.770 7.770 7.433 0.337 RESID 39 (E): N 119.265 119.265 118.979 0.286 RESID 39 (E): HA 4.302 4.302 4.098 0.204 RESID 39 (E): C 179.720 179.720 179.331 0.389 RESID 39 (E): CA 58.758 58.758 59.430 -0.672 RESID 39 (E): CB 29.590 29.590 29.540 0.050 RESID 39 (E): H 7.709 7.709 7.798 -0.089 RESID 40 (L): N 119.007 119.007 120.232 -1.225 RESID 40 (L): HA 4.050 4.050 4.157 -0.107 RESID 40 (L): C 179.690 179.690 178.534 1.156 RESID 40 (L): CA 57.651 57.651 57.855 -0.204 RESID 40 (L): CB 41.685 41.685 41.698 -0.013 RESID 40 (L): H 8.851 8.851 7.772 1.079 RESID 41 (K): N 120.500 120.500 118.266 2.234 RESID 41 (K): HA 3.952 3.952 4.059 -0.107 RESID 41 (K): C 180.223 180.223 178.710 1.513 RESID 41 (K): CA 60.891 60.891 59.591 1.300 RESID 41 (K): CB 32.067 32.067 32.117 -0.050 RESID 41 (K): H 8.482 8.482 8.168 0.314 RESID 42 (T): N 119.555 119.555 112.517 7.038 RESID 42 (T): HA 4.000 4.000 4.227 -0.227 RESID 42 (T): C 176.633 176.633 176.263 0.370 RESID 42 (T): CA 66.574 66.574 64.790 1.784 RESID 42 (T): CB 67.924 67.924 68.591 -0.667 RESID 42 (T): H 7.863 7.863 7.297 0.566 RESID 43 (M): N 122.839 122.839 121.956 0.883 RESID 43 (M): HA 4.022 4.022 3.979 0.043 RESID 43 (M): C 177.290 177.290 177.983 -0.693 RESID 43 (M): CA 59.731 59.731 60.587 -0.856 RESID 43 (M): CB 33.610 33.610 32.418 1.192 RESID 43 (M): H 8.714 8.714 7.607 1.107 RESID 44 (N): N 118.049 118.049 117.017 1.032 RESID 44 (N): HA 4.374 4.374 4.277 0.097 RESID 44 (N): C 176.297 176.297 177.179 -0.882 RESID 44 (N): CA 56.894 56.894 56.274 0.620 RESID 44 (N): CB 39.406 39.406 38.905 0.501 RESID 44 (N): H 8.988 8.988 8.368 0.620 RESID 45 (A): N 119.260 119.260 121.849 -2.589 RESID 45 (A): HA 4.066 4.066 4.175 -0.109 RESID 45 (A): C 180.476 180.476 179.169 1.307 RESID 45 (A): CA 55.268 55.268 54.357 0.911 RESID 45 (A): CB 17.688 17.688 18.299 -0.611 RESID 45 (A): H 7.675 7.675 7.403 0.272 RESID 46 (A): N 121.126 121.126 123.240 -2.114 RESID 46 (A): HA 4.116 4.116 4.123 -0.007 RESID 46 (A): C 179.314 179.314 179.097 0.217 RESID 46 (A): CA 54.986 54.986 55.319 -0.333 RESID 46 (A): CB 18.222 18.222 18.719 -0.497 RESID 46 (A): H 7.872 7.872 8.041 -0.169 RESID 47 (L): N 119.328 119.328 115.793 3.535 RESID 47 (L): HA 4.191 4.191 3.990 0.201 RESID 47 (L): C 180.403 180.403 178.256 2.147 RESID 47 (L): CA 58.046 58.046 58.058 -0.012 RESID 47 (L): CB 41.950 41.950 41.461 0.489 RESID 47 (L): H 8.529 8.529 7.544 0.985 RESID 48 (I): N 121.653 121.653 118.343 3.310 RESID 48 (I): HA 3.702 3.702 3.712 -0.010 RESID 48 (I): C 178.730 178.730 177.891 0.839 RESID 48 (I): CA 64.910 64.910 64.457 0.453 RESID 48 (I): CB 37.912 37.912 37.683 0.229 RESID 48 (I): H 8.386 8.386 7.154 1.232 RESID 49 (K): N 119.896 119.896 118.684 1.212 RESID 49 (K): HA 4.043 4.043 4.171 -0.128 RESID 49 (K): C 179.999 179.999 179.488 0.511 RESID 49 (K): CA 59.057 59.057 59.035 0.022 RESID 49 (K): CB 31.961 31.961 32.835 -0.874 RESID 49 (K): H 7.456 7.456 7.507 -0.051 RESID 50 (I): N 119.964 119.964 116.245 3.719 RESID 50 (I): HA 3.736 3.736 4.105 -0.369 RESID 50 (I): C 177.960 177.960 177.874 0.086 RESID 50 (I): CA 64.349 64.349 64.079 0.270 RESID 50 (I): CB 38.132 38.132 37.602 0.530 RESID 50 (I): H 8.154 8.154 8.766 -0.612 RESID 51 (G): N 106.709 106.709 107.886 -1.177 RESID 51 (G): C 174.461 174.461 175.266 -0.805 RESID 51 (G): CA 45.909 45.909 46.438 -0.528 RESID 51 (G): H 7.932 7.932 7.907 0.025 RESID 52 (E): N 118.736 118.736 119.408 -0.672 RESID 52 (E): HA 4.320 4.320 4.209 0.111 RESID 52 (E): C 176.789 176.789 177.012 -0.223 RESID 52 (E): CA 56.274 56.274 57.494 -1.220 RESID 52 (E): CB 30.112 30.112 29.980 0.132 RESID 52 (E): H 7.597 7.597 7.528 0.069 RESID 53 (V): N 122.982 122.982 118.050 4.932 RESID 53 (V): HA 4.261 4.261 4.486 -0.225 RESID 53 (V): CA 60.385 60.385 59.154 1.231 RESID 53 (V): CB 32.822 32.822 31.464 1.358 RESID 53 (V): H 7.511 7.511 7.605 -0.094 RESID 54 (P): HA 4.645 4.645 4.807 -0.162 RESID 54 (P): CA 61.578 61.578 61.593 -0.015 RESID 54 (P): CB 31.535 31.535 31.025 0.510 RESID 55 (P): HA 4.191 4.191 4.323 -0.132 RESID 55 (P): C 178.258 178.258 177.784 0.474 RESID 55 (P): CA 65.428 65.428 64.846 0.582 RESID 55 (P): CB 31.846 31.846 31.788 0.058 RESID 56 (D): N 114.117 114.117 118.819 -4.702 RESID 56 (D): HA 4.491 4.491 4.459 0.032 RESID 56 (D): C 176.696 176.696 176.793 -0.097 RESID 56 (D): CA 55.138 55.138 55.831 -0.693 RESID 56 (D): CB 39.726 39.726 40.740 -1.014 RESID 56 (D): H 8.489 8.489 8.440 0.049 RESID 57 (Q): N 117.641 117.641 117.257 0.384 RESID 57 (Q): HA 4.374 4.374 4.377 -0.003 RESID 57 (Q): C 175.765 175.765 175.574 0.191 RESID 57 (Q): CA 55.290 55.290 55.509 -0.219 RESID 57 (Q): CB 29.646 29.646 29.354 0.292 RESID 57 (Q): H 8.206 8.206 7.633 0.573 RESID 58 (L): N 122.141 122.141 120.826 1.315 RESID 58 (L): HA 4.450 4.450 4.431 0.019 RESID 58 (L): C 176.849 176.849 175.899 0.950 RESID 58 (L): CA 54.995 54.995 54.065 0.930 RESID 58 (L): CB 43.231 43.231 43.291 -0.060 RESID 58 (L): H 7.152 7.152 7.267 -0.115 RESID 59 (D): N 125.643 125.643 121.753 3.890 RESID 59 (D): HA 4.719 4.719 4.805 -0.086 RESID 59 (D): C 177.249 177.249 176.941 0.308 RESID 59 (D): CA 53.403 53.403 52.433 0.970 RESID 59 (D): CB 42.232 42.232 42.110 0.122 RESID 59 (D): H 9.312 9.312 8.348 0.964 RESID 60 (S): N 116.550 116.550 114.444 2.106 RESID 60 (S): HA 4.124 4.124 4.168 -0.044 RESID 60 (S): C 176.840 176.840 175.833 1.007 RESID 60 (S): CA 61.722 61.722 61.632 0.090 RESID 60 (S): CB 62.815 62.815 62.702 0.113 RESID 60 (S): H 8.647 8.647 8.614 0.033 RESID 61 (Q): N 121.394 121.394 120.757 0.637 RESID 61 (Q): HA 4.131 4.131 4.091 0.040 RESID 61 (Q): C 178.629 178.629 177.700 0.929 RESID 61 (Q): CA 58.753 58.753 58.364 0.390 RESID 61 (Q): CB 28.253 28.253 28.407 -0.154 RESID 61 (Q): H 8.453 8.453 7.989 0.464 RESID 62 (D): N 122.187 122.187 119.733 2.454 RESID 62 (D): HA 4.619 4.619 4.571 0.048 RESID 62 (D): C 178.318 178.318 178.239 0.079 RESID 62 (D): CA 57.462 57.462 57.930 -0.468 RESID 62 (D): CB 41.036 41.036 40.897 0.139 RESID 62 (D): H 8.311 8.311 8.275 0.036 RESID 63 (K): N 120.325 120.325 118.524 1.801 RESID 63 (K): HA 4.009 4.009 4.159 -0.150 RESID 63 (K): C 178.765 178.765 179.294 -0.529 RESID 63 (K): CA 59.753 59.753 58.477 1.276 RESID 63 (K): CB 32.453 32.453 32.101 0.352 RESID 63 (K): H 7.923 7.923 7.645 0.278 RESID 64 (L): N 119.491 119.491 119.776 -0.285 RESID 64 (L): HA 4.226 4.226 4.248 -0.022 RESID 64 (L): C 179.526 179.526 178.643 0.883 RESID 64 (L): CA 57.798 57.798 57.403 0.395 RESID 64 (L): CB 41.775 41.775 41.435 0.340 RESID 64 (L): H 7.820 7.820 7.442 0.378 RESID 65 (W): N 120.674 120.674 122.526 -1.852 RESID 65 (W): HA 4.308 4.308 4.256 0.052 RESID 65 (W): C 177.379 177.379 177.789 -0.410 RESID 65 (W): CA 61.802 61.802 60.180 1.622 RESID 65 (W): CB 28.411 28.411 28.539 -0.128 RESID 65 (W): H 8.196 8.196 8.365 -0.169 RESID 66 (A): N 120.606 120.606 119.680 0.926 RESID 66 (A): HA 3.709 3.709 3.680 0.029 RESID 66 (A): C 180.376 180.376 179.088 1.288 RESID 66 (A): CA 55.564 55.564 54.558 1.006 RESID 66 (A): CB 17.654 17.654 17.973 -0.319 RESID 66 (A): H 8.305 8.305 7.553 0.752 RESID 67 (D): N 119.175 119.175 119.384 -0.209 RESID 67 (D): HA 4.450 4.450 4.294 0.156 RESID 67 (D): C 178.757 178.757 178.295 0.462 RESID 67 (D): CA 57.492 57.492 57.234 0.258 RESID 67 (D): CB 40.154 40.154 40.713 -0.559 RESID 67 (D): H 7.945 7.945 7.633 0.312 RESID 68 (E): N 122.322 122.322 118.739 3.583 RESID 68 (E): HA 4.015 4.015 4.396 -0.381 RESID 68 (E): C 180.055 180.055 179.378 0.677 RESID 68 (E): CA 60.110 60.110 59.465 0.645 RESID 68 (E): CB 29.647 29.647 29.449 0.198 RESID 68 (E): H 8.168 8.168 8.011 0.157 RESID 69 (V): N 122.135 122.135 117.337 4.798 RESID 69 (V): HA 3.252 3.252 3.780 -0.528 RESID 69 (V): C 177.736 177.736 177.890 -0.154 RESID 69 (V): CA 66.539 66.539 65.678 0.861 RESID 69 (V): CB 31.242 31.242 31.147 0.095 RESID 69 (V): H 8.424 8.424 7.121 1.303 RESID 70 (R): N 121.373 121.373 120.045 1.328 RESID 70 (R): HA 3.692 3.692 4.049 -0.357 RESID 70 (R): C 179.117 179.117 179.069 0.048 RESID 70 (R): CA 60.165 60.165 58.793 1.372 RESID 70 (R): CB 29.654 29.654 29.859 -0.205 RESID 70 (R): H 7.916 7.916 8.051 -0.135 RESID 71 (E): N 119.075 119.075 119.926 -0.851 RESID 71 (E): HA 4.063 4.063 4.227 -0.164 RESID 71 (E): C 179.119 179.119 179.339 -0.220 RESID 71 (E): CA 59.687 59.687 59.173 0.514 RESID 71 (E): CB 29.270 29.270 28.830 0.440 RESID 71 (E): H 8.031 8.031 8.478 -0.447 RESID 72 (L): N 120.503 120.503 119.957 0.546 RESID 72 (L): HA 4.057 4.057 4.225 -0.168 RESID 72 (L): C 178.734 178.734 178.777 -0.043 RESID 72 (L): CA 57.422 57.422 56.659 0.763 RESID 72 (L): CB 41.408 41.408 42.135 -0.727 RESID 72 (L): H 8.175 8.175 7.651 0.524 RESID 73 (S): N 115.243 115.243 116.336 -1.093 RESID 73 (S): HA 3.824 3.824 4.049 -0.225 RESID 73 (S): C 175.697 175.697 176.479 -0.782 RESID 73 (S): CA 62.384 62.384 61.226 1.158 RESID 73 (S): CB 62.093 62.093 62.653 -0.560 RESID 73 (S): H 8.411 8.411 7.957 0.454 RESID 74 (Y): N 121.342 121.342 121.200 0.142 RESID 74 (Y): HA 4.491 4.491 4.296 0.195 RESID 74 (Y): C 178.747 178.747 178.334 0.413 RESID 74 (Y): CA 60.435 60.435 61.145 -0.710 RESID 74 (Y): CB 37.507 37.507 38.295 -0.788 RESID 74 (Y): H 7.314 7.314 7.501 -0.187 RESID 75 (V): N 120.779 120.779 119.810 0.969 RESID 75 (V): HA 3.861 3.861 3.850 0.011 RESID 75 (V): C 179.788 179.788 178.188 1.600 RESID 75 (V): CA 66.048 66.048 64.584 1.464 RESID 75 (V): CB 31.714 31.714 30.916 0.798 RESID 75 (V): H 7.740 7.740 8.042 -0.302 RESID 76 (I): N 120.598 120.598 119.965 0.633 RESID 76 (I): HA 3.700 3.700 3.673 0.027 RESID 76 (I): C 177.066 177.066 177.949 -0.883 RESID 76 (I): CA 65.919 65.919 64.728 1.191 RESID 76 (I): CB 37.385 37.385 37.279 0.106 RESID 76 (I): H 8.584 8.584 7.278 1.306 RESID 77 (E): N 120.468 120.468 119.822 0.646 RESID 77 (E): HA 3.649 3.649 3.958 -0.309 RESID 77 (E): C 177.502 177.502 178.813 -1.311 RESID 77 (E): CA 60.862 60.862 59.468 1.394 RESID 77 (E): CB 29.352 29.352 28.663 0.689 RESID 77 (E): H 8.445 8.445 7.744 0.701 RESID 78 (D): N 117.382 117.382 119.792 -2.410 RESID 78 (D): HA 4.391 4.391 4.386 0.005 RESID 78 (D): C 177.382 177.382 178.166 -0.784 RESID 78 (D): CA 57.495 57.495 57.033 0.462 RESID 78 (D): CB 41.935 41.935 40.290 1.645 RESID 78 (D): H 7.885 7.885 8.036 -0.151 RESID 79 (A): N 120.171 120.171 122.076 -1.905 RESID 79 (A): HA 4.050 4.050 4.017 0.033 RESID 79 (A): C 181.193 181.193 179.103 2.090 RESID 79 (A): CA 55.055 55.055 55.120 -0.065 RESID 79 (A): CB 18.420 18.420 18.401 0.018 RESID 79 (A): H 7.754 7.754 7.978 -0.224 RESID 80 (V): N 119.541 119.541 118.260 1.281 RESID 80 (V): HA 3.677 3.677 3.951 -0.274 RESID 80 (V): C 177.096 177.096 177.502 -0.406 RESID 80 (V): CA 67.084 67.084 64.111 2.973 RESID 80 (V): CB 31.443 31.443 31.885 -0.442 RESID 80 (V): H 8.635 8.635 7.653 0.982 RESID 81 (D): N 121.140 121.140 121.693 -0.553 RESID 81 (D): HA 4.469 4.469 4.296 0.173 RESID 81 (D): C 179.569 179.569 178.140 1.429 RESID 81 (D): CA 57.929 57.929 57.488 0.441 RESID 81 (D): CB 39.935 39.935 40.736 -0.801 RESID 81 (D): H 8.575 8.575 8.606 -0.031 RESID 82 (K): N 118.159 118.159 119.007 -0.848 RESID 82 (K): HA 4.021 4.021 4.032 -0.011 RESID 82 (K): C 178.890 178.890 178.733 0.157 RESID 82 (K): CA 59.067 59.067 58.970 0.097 RESID 82 (K): CB 32.587 32.587 32.186 0.401 RESID 82 (K): H 8.079 8.079 7.548 0.531 RESID 83 (F): N 120.900 120.900 119.526 1.374 RESID 83 (F): HA 4.276 4.276 4.255 0.021 RESID 83 (F): C 177.269 177.269 176.637 0.632 RESID 83 (F): CA 60.943 60.943 61.507 -0.564 RESID 83 (F): CB 39.747 39.747 39.367 0.380 RESID 83 (F): H 8.015 8.015 8.254 -0.239 RESID 84 (L): N 118.209 118.209 117.582 0.627 RESID 84 (L): HA 3.942 3.942 3.968 -0.026 RESID 84 (L): C 178.774 178.774 178.104 0.670 RESID 84 (L): CA 57.170 57.170 56.990 0.180 RESID 84 (L): CB 42.193 42.193 41.272 0.921 RESID 84 (L): H 8.338 8.338 7.444 0.894 RESID 85 (V): N 116.078 116.078 116.836 -0.758 RESID 85 (V): HA 3.991 3.991 3.854 0.137 RESID 85 (V): C 177.252 177.252 177.672 -0.420 RESID 85 (V): CA 64.180 64.180 65.734 -1.554 RESID 85 (V): CB 31.890 31.890 31.320 0.570 RESID 85 (V): H 7.447 7.447 7.158 0.289 RESID 86 (R): N 120.842 120.842 120.574 0.268 RESID 86 (R): HA 4.227 4.227 4.238 -0.011 RESID 86 (R): C 177.520 177.520 179.123 -1.603 RESID 86 (R): CA 57.059 57.059 58.744 -1.685 RESID 86 (R): CB 30.263 30.263 30.438 -0.175 RESID 86 (R): H 7.598 7.598 7.215 0.383 RESID 87 (V): N 119.293 119.293 116.648 2.645 RESID 87 (V): HA 3.825 3.825 3.621 0.204 RESID 87 (V): C 176.121 176.121 177.496 -1.375 RESID 87 (V): CA 63.438 63.438 65.759 -2.321 RESID 87 (V): CB 31.772 31.772 31.598 0.174 RESID 87 (V): H 7.994 7.994 7.637 0.357 RESID 88 (H): N 120.016 120.016 117.887 2.129 RESID 88 (H): HA 4.637 4.637 4.366 0.271 RESID 88 (H): C 175.639 175.639 176.198 -0.559 RESID 88 (H): CA 56.351 56.351 56.166 0.185 RESID 88 (H): CB 29.681 29.681 29.959 -0.278 RESID 88 (H): H 7.969 7.969 7.642 0.327 RESID 89 (G): N 109.587 109.587 106.799 2.788 RESID 89 (G): C 173.730 173.730 174.259 -0.529 RESID 89 (G): CA 45.169 45.169 45.398 -0.229 RESID 89 (G): H 8.083 8.083 8.091 -0.008 RESID 90 (V): N 118.224 118.224 121.795 -3.571 RESID 90 (V): HA 4.138 4.138 4.264 -0.126 RESID 90 (V): C 176.018 176.018 175.629 0.389 RESID 90 (V): CA 62.425 62.425 60.697 1.728 RESID 90 (V): CB 32.616 32.616 33.445 -0.829 RESID 90 (V): H 7.944 7.944 7.366 0.578 RESID 91 (E): N 124.313 124.313 126.307 -1.994 RESID 91 (E): HA 4.606 4.606 4.288 0.318 RESID 91 (E): CA 54.176 54.176 54.925 -0.749 RESID 91 (E): CB 29.760 29.760 28.921 0.839 RESID 91 (E): H 8.423 8.423 8.470 -0.047 RESID 92 (P): HA 4.337 4.337 4.384 -0.047 RESID 92 (P): C 176.504 176.504 175.657 0.847 RESID 92 (P): CA 63.372 63.372 63.090 0.282 RESID 92 (P): CB 32.167 32.167 32.441 -0.274 RESID 93 (D): N 120.275 120.275 121.374 -1.099 RESID 93 (D): HA 4.572 4.572 4.849 -0.277 RESID 93 (D): CA 53.970 53.970 53.713 0.257 RESID 93 (D): CB 41.515 41.515 43.570 -2.055 RESID 93 (D): H 8.286 8.286 8.338 -0.052 RESID 94 (D): N 121.181 121.181 123.183 -2.002 RESID 94 (D): HA 4.565 4.565 4.623 -0.058 RESID 94 (D): C 176.474 176.474 177.557 -1.083 RESID 94 (D): CA 54.373 54.373 55.615 -1.242 RESID 94 (D): CB 41.225 41.225 41.988 -0.763 RESID 94 (D): H 8.259 8.259 8.774 -0.515 RESID 95 (N): N 118.728 118.728 119.380 -0.652 RESID 95 (N): HA 4.694 4.694 4.533 0.161 RESID 95 (N): C 176.272 176.272 177.533 -1.261 RESID 95 (N): CA 53.986 53.986 56.309 -2.323 RESID 95 (N): CB 38.729 38.729 38.140 0.589 RESID 95 (N): H 8.474 8.474 8.879 -0.405 RESID 96 (T): N 113.868 113.868 114.613 -0.745 RESID 96 (T): HA 4.220 4.220 3.996 0.224 RESID 96 (T): C 175.107 175.107 175.675 -0.568 RESID 96 (T): CA 63.200 63.200 64.833 -1.633 RESID 96 (T): CB 69.475 69.475 68.395 1.080 RESID 96 (T): H 8.263 8.263 8.253 0.010 RESID 97 (N): N 119.954 119.954 118.658 1.296 RESID 97 (N): HA 4.616 4.616 4.531 0.085 RESID 97 (N): C 176.275 176.275 176.647 -0.372 RESID 97 (N): CA 53.956 53.956 54.729 -0.773 RESID 97 (N): CB 38.692 38.692 38.913 -0.221 RESID 97 (N): H 8.431 8.431 7.987 0.444 RESID 98 (G): N 108.847 108.847 107.519 1.328 RESID 98 (G): C 175.533 175.533 175.088 0.445 RESID 98 (G): CA 46.011 46.011 46.129 -0.118 RESID 98 (G): H 8.338 8.338 8.064 0.274 RESID 99 (F): N 118.492 118.492 119.152 -0.660 RESID 99 (F): HA 4.248 4.248 4.128 0.119 RESID 99 (F): CA 60.959 60.959 59.497 1.462 RESID 99 (F): CB 38.159 38.159 39.120 -0.961 RESID 99 (F): H 8.370 8.370 8.735 -0.365 RESID 100 (K): N 120.987 120.987 119.762 1.225 RESID 100 (K): H 8.256 8.256 8.418 -0.162 RESID 101 (G): N 108.186 108.186 106.934 1.252 RESID 101 (G): C 177.075 177.075 176.144 0.931 RESID 101 (G): CA 46.902 46.902 46.066 0.836 RESID 101 (G): H 8.300 8.300 7.689 0.611 RESID 102 (L): N 121.439 121.439 123.841 -2.402 RESID 102 (L): HA 4.097 4.097 4.148 -0.051 RESID 102 (L): C 179.836 179.836 178.184 1.652 RESID 102 (L): CA 57.358 57.358 57.890 -0.532 RESID 102 (L): CB 41.770 41.770 41.715 0.055 RESID 102 (L): H 7.777 7.777 8.331 -0.554 RESID 103 (M): N 122.290 122.290 117.849 4.441 RESID 103 (M): HA 4.220 4.220 4.001 0.219 RESID 103 (M): C 177.739 177.739 178.110 -0.371 RESID 103 (M): CA 58.739 58.739 57.987 0.752 RESID 103 (M): CB 31.895 31.895 31.421 0.474 RESID 103 (M): H 8.409 8.409 8.150 0.259 RESID 104 (K): N 119.750 119.750 117.955 1.795 RESID 104 (K): HA 4.067 4.067 4.078 -0.011 RESID 104 (K): C 179.301 179.301 179.211 0.090 RESID 104 (K): CA 59.764 59.764 58.376 1.388 RESID 104 (K): CB 32.047 32.047 31.676 0.371 RESID 104 (K): H 7.916 7.916 7.440 0.476 RESID 105 (R): N 117.967 117.967 119.473 -1.506 RESID 105 (R): HA 4.026 4.026 4.038 -0.012 RESID 105 (R): C 178.777 178.777 178.441 0.336 RESID 105 (R): CA 59.364 59.364 59.718 -0.354 RESID 105 (R): CB 30.997 30.997 30.110 0.887 RESID 105 (R): H 7.719 7.719 7.963 -0.244 RESID 106 (T): N 117.211 117.211 111.713 5.498 RESID 106 (T): HA 4.301 4.301 4.307 -0.006 RESID 106 (T): C 176.254 176.254 175.843 0.411 RESID 106 (T): CA 67.860 67.860 64.949 2.911 RESID 106 (T): CB 67.860 67.860 68.901 -1.041 RESID 106 (T): H 8.152 8.152 7.506 0.646 RESID 107 (T): N 117.939 117.939 118.660 -0.721 RESID 107 (T): HA 3.971 3.971 3.887 0.084 RESID 107 (T): C 176.780 176.780 176.151 0.629 RESID 107 (T): CA 66.822 66.822 66.537 0.285 RESID 107 (T): CB 68.818 68.818 68.551 0.267 RESID 107 (T): H 8.651 8.651 7.609 1.042 RESID 108 (K): N 120.867 120.867 120.051 0.816 RESID 108 (K): HA 4.022 4.022 4.133 -0.111 RESID 108 (K): C 179.045 179.045 179.392 -0.347 RESID 108 (K): CA 59.834 59.834 58.565 1.269 RESID 108 (K): CB 32.473 32.473 32.181 0.292 RESID 108 (K): H 7.694 7.694 7.551 0.143 RESID 109 (L): N 119.472 119.472 120.890 -1.418 RESID 109 (L): HA 4.321 4.321 4.156 0.165 RESID 109 (L): C 179.974 179.974 178.952 1.022 RESID 109 (L): CA 57.593 57.593 57.264 0.329 RESID 109 (L): CB 41.860 41.860 42.190 -0.330 RESID 109 (L): H 7.559 7.559 7.951 -0.392 RESID 110 (L): N 121.832 121.832 119.484 2.348 RESID 110 (L): HA 4.191 4.191 4.106 0.085 RESID 110 (L): C 178.101 178.101 177.940 0.161 RESID 110 (L): CA 57.892 57.892 57.462 0.430 RESID 110 (L): CB 41.884 41.884 40.992 0.891 RESID 110 (L): H 8.567 8.567 7.927 0.640 RESID 111 (K): N 117.972 117.972 118.310 -0.338 RESID 111 (K): HA 3.979 3.979 3.917 0.062 RESID 111 (K): C 177.677 177.677 178.774 -1.097 RESID 111 (K): CA 58.785 58.785 59.493 -0.708 RESID 111 (K): CB 32.209 32.209 32.097 0.112 RESID 111 (K): H 7.965 7.965 7.499 0.466 RESID 112 (K): N 115.433 115.433 118.216 -2.783 RESID 112 (K): HA 4.110 4.110 4.019 0.091 RESID 112 (K): C 178.270 178.270 177.565 0.705 RESID 112 (K): CA 58.951 58.951 58.054 0.897 RESID 112 (K): CB 32.791 32.791 32.051 0.740 RESID 112 (K): H 7.334 7.334 7.773 -0.439 RESID 113 (V): N 114.861 114.861 120.119 -5.258 RESID 113 (V): HA 3.831 3.831 3.888 -0.057 RESID 113 (V): C 176.999 176.999 177.137 -0.138 RESID 113 (V): CA 63.505 63.505 65.386 -1.881 RESID 113 (V): CB 32.287 32.287 32.033 0.254 RESID 113 (V): H 7.298 7.298 7.595 -0.297 RESID 114 (V): N 121.457 121.457 120.465 0.992 RESID 114 (V): HA 3.722 3.722 3.803 -0.081 RESID 114 (V): C 177.737 177.737 177.855 -0.118 RESID 114 (V): CA 65.224 65.224 66.111 -0.887 RESID 114 (V): CB 31.753 31.753 31.356 0.397 RESID 114 (V): H 7.855 7.855 8.526 -0.671 RESID 115 (D): N 120.804 120.804 118.691 2.113 RESID 115 (D): HA 4.455 4.455 4.460 -0.005 RESID 115 (D): C 177.380 177.380 177.096 0.284 RESID 115 (D): CA 55.921 55.921 55.966 -0.045 RESID 115 (D): CB 40.372 40.372 40.857 -0.485 RESID 115 (D): H 8.311 8.311 7.999 0.312 RESID 116 (K): N 119.582 119.582 118.433 1.149 RESID 116 (K): HA 4.095 4.095 4.139 -0.044 RESID 116 (K): C 177.077 177.077 177.779 -0.702 RESID 116 (K): CA 57.711 57.711 57.798 -0.087 RESID 116 (K): CB 33.488 33.488 33.502 -0.014 RESID 116 (K): H 7.639 7.639 7.793 -0.154 RESID 117 (H): N 115.246 115.246 112.230 3.016 RESID 117 (H): HA 4.625 4.625 4.831 -0.206 RESID 117 (H): C 175.497 175.497 175.910 -0.413 RESID 117 (H): CA 56.175 56.175 56.482 -0.307 RESID 117 (H): CB 30.475 30.475 32.492 -2.017 RESID 117 (H): H 8.108 8.108 7.992 0.116 RESID 118 (G): N 109.944 109.944 108.026 1.918 RESID 118 (G): C 174.093 174.093 174.098 -0.005 RESID 118 (G): CA 46.064 46.064 44.899 1.165 RESID 118 (G): H 8.153 8.153 7.732 0.421 RESID 119 (I): N 118.468 118.468 123.411 -4.943 RESID 119 (I): HA 4.122 4.122 3.883 0.239 RESID 119 (I): C 174.777 174.777 175.810 -1.033 RESID 119 (I): CA 61.101 61.101 61.272 -0.171 RESID 119 (I): CB 38.631 38.631 36.297 2.334 RESID 119 (I): H 7.828 7.828 7.886 -0.058 N HA C CA CB H RESID 5 (A): 1.765 -0.279 -0.146 1.654 -0.022 0.505 RESID 6 (G): -0.428 ----- -0.222 -0.967 ----- 0.487 RESID 7 (A): -0.692 0.109 0.214 -0.881 0.481 0.111 RESID 8 (I): -1.070 0.056 -1.217 -0.869 -1.711 0.608 RESID 9 (A): -1.234 -0.079 1.418 0.304 0.102 0.187 RESID 10 (K): -4.274 0.057 0.017 -0.523 0.151 -0.279 RESID 11 (L): 1.210 -0.033 0.076 0.410 1.295 0.436 RESID 12 (I): -2.633 -0.193 ----- 1.514 1.704 -0.085 RESID 13 (P): ----- 0.102 0.258 0.055 -0.202 ----- RESID 14 (K): -0.890 0.088 0.071 0.565 1.103 -0.737 RESID 15 (L): 1.145 -0.381 -0.234 1.134 -0.320 0.554 RESID 16 (G): -4.555 ----- 1.355 0.271 ----- 0.308 RESID 17 (E): 0.213 0.062 0.584 -0.376 -0.583 0.219 RESID 18 (L): 1.402 -0.314 -0.030 1.616 0.025 -0.503 RESID 19 (L): -3.662 -0.224 -0.328 0.351 0.165 -0.451 RESID 20 (V): -0.073 0.303 0.154 -1.698 0.287 -0.469 RESID 21 (G): 1.852 ----- -0.664 0.341 ----- -0.325 RESID 22 (E): -1.888 -0.363 0.168 0.659 -0.144 0.094 RESID 23 (Y): 2.140 -0.474 0.936 0.330 -0.028 0.276 RESID 24 (K): 0.458 -0.348 1.273 0.207 -0.284 0.205 RESID 25 (L): 1.790 -0.141 1.044 0.420 -0.447 0.475 RESID 26 (H): 4.553 -0.280 0.614 2.597 0.627 0.413 RESID 27 (K): 4.786 -0.337 0.596 1.774 -0.002 0.222 RESID 28 (G): 6.238 ----- 0.786 0.395 ----- 1.306 RESID 29 (V): 2.041 0.013 -0.107 0.591 -0.036 0.044 RESID 30 (K): 0.400 -0.209 0.090 1.650 0.781 0.705 RESID 31 (K): -0.586 0.057 -0.650 -0.315 0.137 -0.190 RESID 32 (N): -0.512 0.542 0.819 0.665 0.158 0.180 RESID 33 (I): 0.716 -0.426 -0.399 2.614 0.153 0.666 RESID 34 (E): 1.078 -0.089 0.818 0.653 0.900 0.108 RESID 35 (D): -0.453 -0.104 0.484 1.005 -1.477 1.157 RESID 36 (L): 1.628 -0.380 -1.220 0.617 -0.160 0.514 RESID 37 (L): 0.950 -0.190 0.123 0.515 0.667 0.581 RESID 38 (K): -1.178 -0.006 0.596 0.605 0.186 0.337 RESID 39 (E): 0.286 0.204 0.389 -0.672 0.050 -0.089 RESID 40 (L): -1.225 -0.107 1.156 -0.204 -0.013 1.079 RESID 41 (K): 2.234 -0.107 1.513 1.300 -0.050 0.314 RESID 42 (T): 7.038 -0.227 0.370 1.784 -0.667 0.566 RESID 43 (M): 0.883 0.043 -0.693 -0.856 1.192 1.107 RESID 44 (N): 1.032 0.097 -0.882 0.620 0.501 0.620 RESID 45 (A): -2.589 -0.109 1.307 0.911 -0.611 0.272 RESID 46 (A): -2.114 -0.007 0.217 -0.333 -0.497 -0.169 RESID 47 (L): 3.535 0.201 2.147 -0.012 0.489 0.985 RESID 48 (I): 3.310 -0.010 0.839 0.453 0.229 1.232 RESID 49 (K): 1.212 -0.128 0.511 0.022 -0.874 -0.051 RESID 50 (I): 3.719 -0.369 0.086 0.270 0.530 -0.612 RESID 51 (G): -1.177 ----- -0.805 -0.528 ----- 0.025 RESID 52 (E): -0.672 0.111 -0.223 -1.220 0.132 0.069 RESID 53 (V): 4.932 -0.225 ----- 1.231 1.358 -0.094 RESID 54 (P): ----- -0.162 ----- -0.015 0.510 ----- RESID 55 (P): ----- -0.132 0.474 0.582 0.058 ----- RESID 56 (D): -4.702 0.032 -0.097 -0.693 -1.014 0.049 RESID 57 (Q): 0.384 -0.003 0.191 -0.219 0.292 0.573 RESID 58 (L): 1.315 0.019 0.950 0.930 -0.060 -0.115 RESID 59 (D): 3.890 -0.086 0.308 0.970 0.122 0.964 RESID 60 (S): 2.106 -0.044 1.007 0.090 0.113 0.033 RESID 61 (Q): 0.637 0.040 0.929 0.390 -0.154 0.464 RESID 62 (D): 2.454 0.048 0.079 -0.468 0.139 0.036 RESID 63 (K): 1.801 -0.150 -0.529 1.276 0.352 0.278 RESID 64 (L): -0.285 -0.022 0.883 0.395 0.340 0.378 RESID 65 (W): -1.852 0.052 -0.410 1.622 -0.128 -0.169 RESID 66 (A): 0.926 0.029 1.288 1.006 -0.319 0.752 RESID 67 (D): -0.209 0.156 0.462 0.258 -0.559 0.312 RESID 68 (E): 3.583 -0.381 0.677 0.645 0.198 0.157 RESID 69 (V): 4.798 -0.528 -0.154 0.861 0.095 1.303 RESID 70 (R): 1.328 -0.357 0.048 1.372 -0.205 -0.135 RESID 71 (E): -0.851 -0.164 -0.220 0.514 0.440 -0.447 RESID 72 (L): 0.546 -0.168 -0.043 0.763 -0.727 0.524 RESID 73 (S): -1.093 -0.225 -0.782 1.158 -0.560 0.454 RESID 74 (Y): 0.142 0.195 0.413 -0.710 -0.788 -0.187 RESID 75 (V): 0.969 0.011 1.600 1.464 0.798 -0.302 RESID 76 (I): 0.633 0.027 -0.883 1.191 0.106 1.306 RESID 77 (E): 0.646 -0.309 -1.311 1.394 0.689 0.701 RESID 78 (D): -2.410 0.005 -0.784 0.462 1.645 -0.151 RESID 79 (A): -1.905 0.033 2.090 -0.065 0.018 -0.224 RESID 80 (V): 1.281 -0.274 -0.406 2.973 -0.442 0.982 RESID 81 (D): -0.553 0.173 1.429 0.441 -0.801 -0.031 RESID 82 (K): -0.848 -0.011 0.157 0.097 0.401 0.531 RESID 83 (F): 1.374 0.021 0.632 -0.564 0.380 -0.239 RESID 84 (L): 0.627 -0.026 0.670 0.180 0.921 0.894 RESID 85 (V): -0.758 0.137 -0.420 -1.554 0.570 0.289 RESID 86 (R): 0.268 -0.011 -1.603 -1.685 -0.175 0.383 RESID 87 (V): 2.645 0.204 -1.375 -2.321 0.174 0.357 RESID 88 (H): 2.129 0.271 -0.559 0.185 -0.278 0.327 RESID 89 (G): 2.788 ----- -0.529 -0.229 ----- -0.008 RESID 90 (V): -3.571 -0.126 0.389 1.728 -0.829 0.578 RESID 91 (E): -1.994 0.318 ----- -0.749 0.839 -0.047 RESID 92 (P): ----- -0.047 0.847 0.282 -0.274 ----- RESID 93 (D): -1.099 -0.277 ----- 0.257 -2.055 -0.052 RESID 94 (D): -2.002 -0.058 -1.083 -1.242 -0.763 -0.515 RESID 95 (N): -0.652 0.161 -1.261 -2.323 0.589 -0.405 RESID 96 (T): -0.745 0.224 -0.568 -1.633 1.080 0.010 RESID 97 (N): 1.296 0.085 -0.372 -0.773 -0.221 0.444 RESID 98 (G): 1.328 ----- 0.445 -0.118 ----- 0.274 RESID 99 (F): -0.660 0.119 ----- 1.462 -0.961 -0.365 RESID 100 (K): 1.225 ----- ----- ----- ----- -0.162 RESID 101 (G): 1.252 ----- 0.931 0.836 ----- 0.611 RESID 102 (L): -2.402 -0.051 1.652 -0.532 0.055 -0.554 RESID 103 (M): 4.441 0.219 -0.371 0.752 0.474 0.259 RESID 104 (K): 1.795 -0.011 0.090 1.388 0.371 0.476 RESID 105 (R): -1.506 -0.012 0.336 -0.354 0.887 -0.244 RESID 106 (T): 5.498 -0.006 0.411 2.911 -1.041 0.646 RESID 107 (T): -0.721 0.084 0.629 0.285 0.267 1.042 RESID 108 (K): 0.816 -0.111 -0.347 1.269 0.292 0.143 RESID 109 (L): -1.418 0.165 1.022 0.329 -0.330 -0.392 RESID 110 (L): 2.348 0.085 0.161 0.430 0.891 0.640 RESID 111 (K): -0.338 0.062 -1.097 -0.708 0.112 0.466 RESID 112 (K): -2.783 0.091 0.705 0.897 0.740 -0.439 RESID 113 (V): -5.258 -0.057 -0.138 -1.881 0.254 -0.297 RESID 114 (V): 0.992 -0.081 -0.118 -0.887 0.397 -0.671 RESID 115 (D): 2.113 -0.005 0.284 -0.045 -0.485 0.312 RESID 116 (K): 1.149 -0.044 -0.702 -0.087 -0.014 -0.154 RESID 117 (H): 3.016 -0.206 -0.413 -0.307 -2.017 0.116 RESID 118 (G): 1.918 ----- -0.005 1.165 ----- 0.421 RESID 119 (I): -4.943 0.239 -1.033 -0.171 2.334 -0.058 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 111 Average Difference: -0.464 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 124 Average Difference: 0.006 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 109 Average Difference: -0.160 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 115 Average Difference: -0.303 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.709 ppm Count: 106 Average Difference: -0.080 +/- 0.708 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 111 Average Difference: -0.226 +/- 0.469 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.570 0.179 RESID 4 (N): C 175.260 175.260 175.434 -0.174 RESID 4 (N): CA 53.831 53.831 54.986 -1.155 RESID 4 (N): CB 38.681 38.681 38.459 0.222 RESID 5 (A): N 123.648 123.648 121.070 2.578 RESID 5 (A): HA 4.290 4.290 4.628 -0.338 RESID 5 (A): C 178.256 178.256 178.173 0.083 RESID 5 (A): CA 53.081 53.081 51.588 1.493 RESID 5 (A): CB 19.025 19.025 19.065 -0.040 RESID 5 (A): H 8.520 8.520 8.166 0.354 RESID 6 (G): N 107.044 107.044 108.002 -0.958 RESID 6 (G): C 174.961 174.961 175.251 -0.290 RESID 6 (G): CA 45.830 45.830 47.102 -1.272 RESID 6 (G): H 8.350 8.350 7.902 0.448 RESID 7 (A): N 123.366 123.366 123.366 0.000 RESID 7 (A): HA 4.216 4.216 4.168 0.048 RESID 7 (A): C 179.006 179.006 178.892 0.114 RESID 7 (A): CA 53.703 53.703 54.430 -0.727 RESID 7 (A): CB 18.844 18.844 18.462 0.382 RESID 7 (A): H 8.078 8.078 8.166 -0.088 RESID 8 (I): N 117.376 117.376 118.732 -1.356 RESID 8 (I): HA 3.780 3.780 3.724 0.056 RESID 8 (I): C 177.032 177.032 178.216 -1.184 RESID 8 (I): CA 63.158 63.158 64.236 -1.078 RESID 8 (I): CB 36.289 36.289 38.023 -1.734 RESID 8 (I): H 7.943 7.943 7.411 0.532 RESID 9 (A): N 121.414 121.414 122.782 -1.368 RESID 9 (A): HA 3.933 3.933 4.141 -0.208 RESID 9 (A): C 180.515 180.515 179.325 1.190 RESID 9 (A): CA 55.098 55.098 54.818 0.280 RESID 9 (A): CB 18.161 18.161 18.147 0.014 RESID 9 (A): H 8.062 8.062 7.805 0.257 RESID 10 (K): N 114.594 114.594 118.464 -3.870 RESID 10 (K): HA 4.164 4.164 4.107 0.057 RESID 10 (K): C 178.099 178.099 178.106 -0.007 RESID 10 (K): CA 57.840 57.840 58.510 -0.670 RESID 10 (K): CB 32.469 32.469 32.233 0.236 RESID 10 (K): H 7.554 7.554 7.762 -0.208 RESID 11 (L): N 119.662 119.662 119.141 0.521 RESID 11 (L): HA 4.078 4.078 4.140 -0.062 RESID 11 (L): C 177.930 177.930 178.256 -0.326 RESID 11 (L): CA 56.556 56.556 56.336 0.220 RESID 11 (L): CB 43.088 43.088 41.763 1.325 RESID 11 (L): H 7.814 7.814 7.329 0.485 RESID 12 (I): N 117.945 117.945 120.837 -2.892 RESID 12 (I): HA 3.692 3.692 3.933 -0.241 RESID 12 (I): CA 67.629 67.629 65.909 1.720 RESID 12 (I): CB 36.410 36.410 34.794 1.616 RESID 12 (I): H 7.426 7.426 7.658 -0.232 RESID 13 (P): HA 4.403 4.403 4.281 0.122 RESID 13 (P): C 179.030 179.030 178.581 0.449 RESID 13 (P): CA 65.244 65.244 64.961 0.283 RESID 13 (P): CB 30.809 30.809 31.062 -0.253 RESID 14 (K): N 117.855 117.855 119.405 -1.550 RESID 14 (K): HA 4.145 4.145 3.999 0.146 RESID 14 (K): C 178.565 178.565 179.268 -0.703 RESID 14 (K): CA 59.433 59.433 59.659 -0.226 RESID 14 (K): CB 32.925 32.925 32.166 0.759 RESID 14 (K): H 6.685 6.685 7.397 -0.712 RESID 15 (L): N 118.008 118.008 117.985 0.023 RESID 15 (L): HA 4.003 4.003 4.260 -0.257 RESID 15 (L): C 178.662 178.662 178.921 -0.259 RESID 15 (L): CA 57.712 57.712 56.687 1.025 RESID 15 (L): CB 41.999 41.999 41.981 0.018 RESID 15 (L): H 8.148 8.148 7.548 0.600 RESID 16 (G): N 103.895 103.895 107.862 -3.967 RESID 16 (G): C 176.838 176.838 175.450 1.388 RESID 16 (G): CA 47.365 47.365 46.987 0.378 RESID 16 (G): H 8.104 8.104 7.756 0.348 RESID 17 (E): N 121.655 121.655 120.923 0.732 RESID 17 (E): HA 4.133 4.133 4.073 0.060 RESID 17 (E): C 179.007 179.007 177.676 1.331 RESID 17 (E): CA 58.811 58.811 58.831 -0.020 RESID 17 (E): CB 29.133 29.133 29.723 -0.590 RESID 17 (E): H 7.817 7.817 7.548 0.269 RESID 18 (L): N 117.834 117.834 117.555 0.279 RESID 18 (L): HA 4.118 4.118 4.316 -0.198 RESID 18 (L): C 177.658 177.658 177.375 0.283 RESID 18 (L): CA 57.029 57.029 55.066 1.963 RESID 18 (L): CB 41.670 41.670 41.558 0.112 RESID 18 (L): H 7.389 7.389 7.835 -0.446 RESID 19 (L): N 113.694 113.694 117.114 -3.420 RESID 19 (L): HA 4.162 4.162 4.335 -0.173 RESID 19 (L): C 178.123 178.123 178.042 0.081 RESID 19 (L): CA 55.852 55.852 55.861 -0.009 RESID 19 (L): CB 42.220 42.220 42.479 -0.259 RESID 19 (L): H 7.269 7.269 7.125 0.144 RESID 20 (V): N 112.778 112.778 114.207 -1.429 RESID 20 (V): HA 4.443 4.443 4.066 0.377 RESID 20 (V): C 177.021 177.021 176.982 0.039 RESID 20 (V): CA 61.855 61.855 63.567 -1.712 RESID 20 (V): CB 32.778 32.778 32.094 0.684 RESID 20 (V): H 7.356 7.356 7.426 -0.070 RESID 21 (G): N 108.962 108.962 109.040 -0.078 RESID 21 (G): C 173.813 173.813 174.202 -0.389 RESID 21 (G): CA 45.046 45.046 44.651 0.395 RESID 21 (G): H 7.925 7.925 8.348 -0.423 RESID 22 (E): N 120.607 120.607 122.554 -1.947 RESID 22 (E): HA 4.278 4.278 4.605 -0.327 RESID 22 (E): C 175.869 175.869 175.237 0.632 RESID 22 (E): CA 56.030 56.030 55.377 0.653 RESID 22 (E): CB 28.681 28.681 29.485 -0.804 RESID 22 (E): H 8.300 8.300 8.422 -0.122 RESID 23 (Y): N 120.738 120.738 117.753 2.985 RESID 23 (Y): HA 4.557 4.557 4.951 -0.394 RESID 23 (Y): C 175.264 175.264 174.600 0.664 RESID 23 (Y): CA 57.561 57.561 56.967 0.594 RESID 23 (Y): CB 39.246 39.246 40.126 -0.880 RESID 23 (Y): H 7.756 7.756 7.557 0.199 RESID 24 (K): N 122.095 122.095 123.324 -1.229 RESID 24 (K): HA 4.183 4.183 4.532 -0.349 RESID 24 (K): C 175.742 175.742 174.466 1.276 RESID 24 (K): CA 56.118 56.118 56.083 0.035 RESID 24 (K): CB 30.719 30.719 30.656 0.063 RESID 24 (K): H 8.692 8.692 8.928 -0.236 RESID 25 (L): N 121.123 121.123 119.168 1.955 RESID 25 (L): HA 4.492 4.492 4.710 -0.217 RESID 25 (L): C 177.487 177.487 176.175 1.312 RESID 25 (L): CA 54.334 54.334 53.606 0.728 RESID 25 (L): CB 43.758 43.758 44.570 -0.812 RESID 25 (L): H 8.088 8.088 7.527 0.561 RESID 26 (H): N 122.993 122.993 119.408 3.585 RESID 26 (H): HA 4.501 4.501 4.482 0.019 RESID 26 (H): C 176.716 176.716 176.489 0.227 RESID 26 (H): CA 57.197 57.197 57.157 0.040 RESID 26 (H): CB 31.357 31.357 30.873 0.484 RESID 26 (H): H 8.882 8.882 8.493 0.389 RESID 27 (K): N 124.894 124.894 125.723 -0.829 RESID 27 (K): HA 3.948 3.948 4.283 -0.335 RESID 27 (K): C 178.873 178.873 178.673 0.200 RESID 27 (K): CA 60.011 60.011 58.363 1.648 RESID 27 (K): CB 32.442 32.442 32.474 -0.032 RESID 27 (K): H 8.699 8.699 8.080 0.619 RESID 28 (G): N 111.258 111.258 106.405 4.853 RESID 28 (G): C 176.131 176.131 175.908 0.223 RESID 28 (G): CA 46.490 46.490 46.867 -0.377 RESID 28 (G): H 9.814 9.814 8.240 1.574 RESID 29 (V): N 122.719 122.719 121.164 1.555 RESID 29 (V): HA 3.892 3.892 3.570 0.322 RESID 29 (V): C 177.628 177.628 177.480 0.148 RESID 29 (V): CA 65.520 65.520 66.040 -0.520 RESID 29 (V): CB 31.742 31.742 31.244 0.498 RESID 29 (V): H 7.431 7.431 7.459 -0.028 RESID 30 (K): N 119.791 119.791 119.150 0.641 RESID 30 (K): HA 3.635 3.635 3.952 -0.317 RESID 30 (K): C 177.666 177.666 178.979 -1.313 RESID 30 (K): CA 61.024 61.024 59.436 1.588 RESID 30 (K): CB 32.405 32.405 31.782 0.623 RESID 30 (K): H 8.255 8.255 7.881 0.374 RESID 31 (K): N 117.918 117.918 118.134 -0.216 RESID 31 (K): HA 4.116 4.116 4.249 -0.133 RESID 31 (K): C 177.784 177.784 179.181 -1.397 RESID 31 (K): CA 58.703 58.703 58.979 -0.276 RESID 31 (K): CB 31.845 31.845 31.955 -0.110 RESID 31 (K): H 7.689 7.689 7.657 0.032 RESID 32 (N): N 116.347 116.347 118.749 -2.402 RESID 32 (N): HA 4.520 4.520 4.437 0.083 RESID 32 (N): C 177.764 177.764 177.716 0.048 RESID 32 (N): CA 56.315 56.315 55.569 0.746 RESID 32 (N): CB 38.632 38.632 38.264 0.368 RESID 32 (N): H 7.556 7.556 7.776 -0.220 RESID 33 (I): N 120.592 120.592 120.302 0.290 RESID 33 (I): HA 3.282 3.282 3.790 -0.508 RESID 33 (I): C 177.074 177.074 177.441 -0.367 RESID 33 (I): CA 65.888 65.888 63.177 2.711 RESID 33 (I): CB 37.178 37.178 36.540 0.638 RESID 33 (I): H 8.236 8.236 8.299 -0.063 RESID 34 (E): N 120.595 120.595 119.556 1.039 RESID 34 (E): HA 3.788 3.788 3.888 -0.100 RESID 34 (E): C 179.739 179.739 178.718 1.021 RESID 34 (E): CA 60.239 60.239 59.712 0.527 RESID 34 (E): CB 29.845 29.845 28.938 0.907 RESID 34 (E): H 8.551 8.551 8.744 -0.193 RESID 35 (D): N 120.600 120.600 120.033 0.567 RESID 35 (D): HA 4.412 4.412 4.472 -0.060 RESID 35 (D): C 178.681 178.681 178.178 0.503 RESID 35 (D): CA 57.462 57.462 56.551 0.911 RESID 35 (D): CB 39.750 39.750 41.252 -1.502 RESID 35 (D): H 8.670 8.670 7.803 0.867 RESID 36 (L): N 123.004 123.004 120.740 2.264 RESID 36 (L): HA 4.095 4.095 4.192 -0.097 RESID 36 (L): C 178.035 178.035 179.025 -0.990 RESID 36 (L): CA 58.028 58.028 57.246 0.782 RESID 36 (L): CB 41.876 41.876 42.227 -0.351 RESID 36 (L): H 8.166 8.166 7.571 0.595 RESID 37 (L): N 120.178 120.178 119.522 0.656 RESID 37 (L): HA 3.856 3.856 4.087 -0.231 RESID 37 (L): C 178.128 178.128 177.915 0.213 RESID 37 (L): CA 58.675 58.675 57.200 1.475 RESID 37 (L): CB 42.155 42.155 41.540 0.615 RESID 37 (L): H 8.736 8.736 8.366 0.370 RESID 38 (K): N 118.110 118.110 119.307 -1.197 RESID 38 (K): HA 3.933 3.933 3.816 0.117 RESID 38 (K): C 179.533 179.533 178.485 1.048 RESID 38 (K): CA 60.273 60.273 60.451 -0.178 RESID 38 (K): CB 32.277 32.277 32.071 0.206 RESID 38 (K): H 7.770 7.770 7.955 -0.185 RESID 39 (E): N 119.265 119.265 118.543 0.722 RESID 39 (E): HA 4.302 4.302 4.092 0.210 RESID 39 (E): C 179.720 179.720 178.786 0.934 RESID 39 (E): CA 58.758 58.758 59.206 -0.448 RESID 39 (E): CB 29.590 29.590 29.100 0.490 RESID 39 (E): H 7.709 7.709 7.772 -0.063 RESID 40 (L): N 119.007 119.007 120.710 -1.703 RESID 40 (L): HA 4.050 4.050 4.106 -0.056 RESID 40 (L): C 179.690 179.690 179.336 0.354 RESID 40 (L): CA 57.651 57.651 57.176 0.475 RESID 40 (L): CB 41.685 41.685 41.555 0.130 RESID 40 (L): H 8.851 8.851 7.323 1.528 RESID 41 (K): N 120.500 120.500 119.496 1.004 RESID 41 (K): HA 3.952 3.952 3.988 -0.036 RESID 41 (K): C 180.223 180.223 179.454 0.769 RESID 41 (K): CA 60.891 60.891 59.891 1.000 RESID 41 (K): CB 32.067 32.067 32.349 -0.282 RESID 41 (K): H 8.482 8.482 8.519 -0.037 RESID 42 (T): N 119.555 119.555 111.876 7.679 RESID 42 (T): HA 4.000 4.000 4.165 -0.165 RESID 42 (T): C 176.633 176.633 176.364 0.269 RESID 42 (T): CA 66.574 66.574 65.540 1.034 RESID 42 (T): CB 67.924 67.924 68.888 -0.964 RESID 42 (T): H 7.863 7.863 7.613 0.250 RESID 43 (M): N 122.839 122.839 122.062 0.777 RESID 43 (M): HA 4.022 4.022 4.107 -0.085 RESID 43 (M): C 177.290 177.290 178.452 -1.162 RESID 43 (M): CA 59.731 59.731 60.325 -0.594 RESID 43 (M): CB 33.610 33.610 32.385 1.226 RESID 43 (M): H 8.714 8.714 8.269 0.445 RESID 44 (N): N 118.049 118.049 117.333 0.716 RESID 44 (N): HA 4.374 4.374 4.367 0.007 RESID 44 (N): C 176.297 176.297 177.301 -1.004 RESID 44 (N): CA 56.894 56.894 56.464 0.430 RESID 44 (N): CB 39.406 39.406 38.415 0.991 RESID 44 (N): H 8.988 8.988 8.390 0.598 RESID 45 (A): N 119.260 119.260 121.122 -1.862 RESID 45 (A): HA 4.066 4.066 4.271 -0.205 RESID 45 (A): C 180.476 180.476 179.381 1.095 RESID 45 (A): CA 55.268 55.268 54.464 0.804 RESID 45 (A): CB 17.688 17.688 18.289 -0.601 RESID 45 (A): H 7.675 7.675 7.394 0.281 RESID 46 (A): N 121.126 121.126 123.317 -2.191 RESID 46 (A): HA 4.116 4.116 4.237 -0.121 RESID 46 (A): C 179.314 179.314 179.259 0.055 RESID 46 (A): CA 54.986 54.986 55.241 -0.255 RESID 46 (A): CB 18.222 18.222 18.773 -0.551 RESID 46 (A): H 7.872 7.872 8.062 -0.190 RESID 47 (L): N 119.328 119.328 116.548 2.780 RESID 47 (L): HA 4.191 4.191 4.284 -0.093 RESID 47 (L): C 180.403 180.403 178.603 1.800 RESID 47 (L): CA 58.046 58.046 58.237 -0.191 RESID 47 (L): CB 41.950 41.950 41.593 0.357 RESID 47 (L): H 8.529 8.529 8.022 0.507 RESID 48 (I): N 121.653 121.653 118.004 3.649 RESID 48 (I): HA 3.702 3.702 3.759 -0.057 RESID 48 (I): C 178.730 178.730 177.913 0.817 RESID 48 (I): CA 64.910 64.910 64.576 0.334 RESID 48 (I): CB 37.912 37.912 37.587 0.325 RESID 48 (I): H 8.386 8.386 7.278 1.108 RESID 49 (K): N 119.896 119.896 118.590 1.306 RESID 49 (K): HA 4.043 4.043 4.157 -0.114 RESID 49 (K): C 179.999 179.999 179.044 0.955 RESID 49 (K): CA 59.057 59.057 58.895 0.162 RESID 49 (K): CB 31.961 31.961 32.415 -0.454 RESID 49 (K): H 7.456 7.456 7.459 -0.003 RESID 50 (I): N 119.964 119.964 116.042 3.922 RESID 50 (I): HA 3.736 3.736 4.036 -0.300 RESID 50 (I): C 177.960 177.960 177.878 0.082 RESID 50 (I): CA 64.349 64.349 63.690 0.659 RESID 50 (I): CB 38.132 38.132 37.279 0.853 RESID 50 (I): H 8.154 8.154 8.673 -0.519 RESID 51 (G): N 106.709 106.709 109.668 -2.959 RESID 51 (G): C 174.461 174.461 175.184 -0.723 RESID 51 (G): CA 45.909 45.909 46.889 -0.980 RESID 51 (G): H 7.932 7.932 7.894 0.038 RESID 52 (E): N 118.736 118.736 119.973 -1.237 RESID 52 (E): HA 4.320 4.320 4.506 -0.186 RESID 52 (E): C 176.789 176.789 176.271 0.518 RESID 52 (E): CA 56.274 56.274 54.981 1.293 RESID 52 (E): CB 30.112 30.112 30.076 0.036 RESID 52 (E): H 7.597 7.597 7.583 0.014 RESID 53 (V): N 122.982 122.982 122.851 0.131 RESID 53 (V): HA 4.261 4.261 3.919 0.342 RESID 53 (V): CA 60.385 60.385 61.462 -1.077 RESID 53 (V): CB 32.822 32.822 31.430 1.392 RESID 53 (V): H 7.511 7.511 7.768 -0.257 RESID 54 (P): HA 4.645 4.645 4.757 -0.112 RESID 54 (P): CA 61.578 61.578 61.400 0.178 RESID 54 (P): CB 31.535 31.535 31.221 0.314 RESID 55 (P): HA 4.191 4.191 4.307 -0.116 RESID 55 (P): C 178.258 178.258 176.871 1.387 RESID 55 (P): CA 65.428 65.428 64.278 1.149 RESID 55 (P): CB 31.846 31.846 31.974 -0.129 RESID 56 (D): N 114.117 114.117 117.548 -3.431 RESID 56 (D): HA 4.491 4.491 4.521 -0.030 RESID 56 (D): C 176.696 176.696 177.230 -0.534 RESID 56 (D): CA 55.138 55.138 56.021 -0.883 RESID 56 (D): CB 39.726 39.726 41.069 -1.343 RESID 56 (D): H 8.489 8.489 8.458 0.031 RESID 57 (Q): N 117.641 117.641 115.637 2.004 RESID 57 (Q): HA 4.374 4.374 4.364 0.010 RESID 57 (Q): C 175.765 175.765 175.395 0.370 RESID 57 (Q): CA 55.290 55.290 54.799 0.491 RESID 57 (Q): CB 29.646 29.646 29.595 0.051 RESID 57 (Q): H 8.206 8.206 7.765 0.441 RESID 58 (L): N 122.141 122.141 121.885 0.256 RESID 58 (L): HA 4.450 4.450 4.319 0.131 RESID 58 (L): C 176.849 176.849 175.491 1.358 RESID 58 (L): CA 54.995 54.995 54.995 -0.000 RESID 58 (L): CB 43.231 43.231 41.657 1.574 RESID 58 (L): H 7.152 7.152 7.347 -0.195 RESID 59 (D): N 125.643 125.643 125.064 0.579 RESID 59 (D): HA 4.719 4.719 4.826 -0.107 RESID 59 (D): C 177.249 177.249 176.759 0.490 RESID 59 (D): CA 53.403 53.403 52.894 0.509 RESID 59 (D): CB 42.232 42.232 44.139 -1.907 RESID 59 (D): H 9.312 9.312 8.244 1.068 RESID 60 (S): N 116.550 116.550 116.448 0.102 RESID 60 (S): HA 4.124 4.124 4.218 -0.094 RESID 60 (S): C 176.840 176.840 175.905 0.935 RESID 60 (S): CA 61.722 61.722 60.607 1.115 RESID 60 (S): CB 62.815 62.815 63.408 -0.594 RESID 60 (S): H 8.647 8.647 8.645 0.002 RESID 61 (Q): N 121.394 121.394 120.794 0.600 RESID 61 (Q): HA 4.131 4.131 4.158 -0.027 RESID 61 (Q): C 178.629 178.629 177.400 1.229 RESID 61 (Q): CA 58.753 58.753 58.141 0.612 RESID 61 (Q): CB 28.253 28.253 28.982 -0.729 RESID 61 (Q): H 8.453 8.453 7.846 0.607 RESID 62 (D): N 122.187 122.187 118.776 3.411 RESID 62 (D): HA 4.619 4.619 4.338 0.281 RESID 62 (D): C 178.318 178.318 177.880 0.438 RESID 62 (D): CA 57.462 57.462 57.532 -0.070 RESID 62 (D): CB 41.036 41.036 40.739 0.297 RESID 62 (D): H 8.311 8.311 7.889 0.422 RESID 63 (K): N 120.325 120.325 118.164 2.161 RESID 63 (K): HA 4.009 4.009 4.217 -0.208 RESID 63 (K): C 178.765 178.765 179.215 -0.450 RESID 63 (K): CA 59.753 59.753 58.829 0.924 RESID 63 (K): CB 32.453 32.453 32.486 -0.033 RESID 63 (K): H 7.923 7.923 7.944 -0.021 RESID 64 (L): N 119.491 119.491 120.223 -0.732 RESID 64 (L): HA 4.226 4.226 4.087 0.139 RESID 64 (L): C 179.526 179.526 178.953 0.573 RESID 64 (L): CA 57.798 57.798 56.950 0.848 RESID 64 (L): CB 41.775 41.775 41.238 0.537 RESID 64 (L): H 7.820 7.820 7.297 0.523 RESID 65 (W): N 120.674 120.674 122.229 -1.555 RESID 65 (W): HA 4.308 4.308 4.471 -0.163 RESID 65 (W): C 177.379 177.379 177.127 0.252 RESID 65 (W): CA 61.802 61.802 60.592 1.210 RESID 65 (W): CB 28.411 28.411 28.875 -0.464 RESID 65 (W): H 8.196 8.196 8.008 0.188 RESID 66 (A): N 120.606 120.606 119.772 0.834 RESID 66 (A): HA 3.709 3.709 3.501 0.208 RESID 66 (A): C 180.376 180.376 179.150 1.226 RESID 66 (A): CA 55.564 55.564 54.720 0.844 RESID 66 (A): CB 17.654 17.654 17.926 -0.272 RESID 66 (A): H 8.305 8.305 7.599 0.706 RESID 67 (D): N 119.175 119.175 118.206 0.969 RESID 67 (D): HA 4.450 4.450 4.323 0.127 RESID 67 (D): C 178.757 178.757 177.840 0.917 RESID 67 (D): CA 57.492 57.492 57.077 0.415 RESID 67 (D): CB 40.154 40.154 40.699 -0.545 RESID 67 (D): H 7.945 7.945 8.157 -0.212 RESID 68 (E): N 122.322 122.322 119.593 2.729 RESID 68 (E): HA 4.015 4.015 4.154 -0.139 RESID 68 (E): C 180.055 180.055 178.979 1.076 RESID 68 (E): CA 60.110 60.110 59.161 0.949 RESID 68 (E): CB 29.647 29.647 29.361 0.286 RESID 68 (E): H 8.168 8.168 7.576 0.592 RESID 69 (V): N 122.135 122.135 116.768 5.367 RESID 69 (V): HA 3.252 3.252 3.668 -0.416 RESID 69 (V): C 177.736 177.736 177.794 -0.058 RESID 69 (V): CA 66.539 66.539 65.464 1.075 RESID 69 (V): CB 31.242 31.242 30.866 0.376 RESID 69 (V): H 8.424 8.424 7.132 1.292 RESID 70 (R): N 121.373 121.373 119.814 1.559 RESID 70 (R): HA 3.692 3.692 4.045 -0.353 RESID 70 (R): C 179.117 179.117 178.979 0.138 RESID 70 (R): CA 60.165 60.165 58.816 1.349 RESID 70 (R): CB 29.654 29.654 29.794 -0.140 RESID 70 (R): H 7.916 7.916 7.323 0.593 RESID 71 (E): N 119.075 119.075 119.629 -0.554 RESID 71 (E): HA 4.063 4.063 3.837 0.226 RESID 71 (E): C 179.119 179.119 179.100 0.019 RESID 71 (E): CA 59.687 59.687 58.920 0.767 RESID 71 (E): CB 29.270 29.270 28.630 0.640 RESID 71 (E): H 8.031 8.031 8.500 -0.469 RESID 72 (L): N 120.503 120.503 120.225 0.278 RESID 72 (L): HA 4.057 4.057 4.175 -0.118 RESID 72 (L): C 178.734 178.734 178.902 -0.168 RESID 72 (L): CA 57.422 57.422 56.711 0.711 RESID 72 (L): CB 41.408 41.408 41.159 0.249 RESID 72 (L): H 8.175 8.175 7.625 0.550 RESID 73 (S): N 115.243 115.243 115.915 -0.672 RESID 73 (S): HA 3.824 3.824 4.121 -0.297 RESID 73 (S): C 175.697 175.697 176.913 -1.216 RESID 73 (S): CA 62.384 62.384 61.273 1.111 RESID 73 (S): CB 62.093 62.093 62.982 -0.889 RESID 73 (S): H 8.411 8.411 8.301 0.110 RESID 74 (Y): N 121.342 121.342 122.621 -1.279 RESID 74 (Y): HA 4.491 4.491 4.242 0.249 RESID 74 (Y): C 178.747 178.747 178.464 0.283 RESID 74 (Y): CA 60.435 60.435 60.187 0.248 RESID 74 (Y): CB 37.507 37.507 37.958 -0.451 RESID 74 (Y): H 7.314 7.314 7.800 -0.486 RESID 75 (V): N 120.779 120.779 118.479 2.300 RESID 75 (V): HA 3.861 3.861 3.783 0.078 RESID 75 (V): C 179.788 179.788 178.281 1.507 RESID 75 (V): CA 66.048 66.048 65.828 0.220 RESID 75 (V): CB 31.714 31.714 31.128 0.586 RESID 75 (V): H 7.740 7.740 7.761 -0.021 RESID 76 (I): N 120.598 120.598 119.630 0.968 RESID 76 (I): HA 3.700 3.700 3.711 -0.011 RESID 76 (I): C 177.066 177.066 177.427 -0.361 RESID 76 (I): CA 65.919 65.919 64.417 1.502 RESID 76 (I): CB 37.385 37.385 37.241 0.144 RESID 76 (I): H 8.584 8.584 7.858 0.726 RESID 77 (E): N 120.468 120.468 119.752 0.716 RESID 77 (E): HA 3.649 3.649 3.915 -0.266 RESID 77 (E): C 177.502 177.502 178.391 -0.889 RESID 77 (E): CA 60.862 60.862 59.582 1.280 RESID 77 (E): CB 29.352 29.352 28.991 0.361 RESID 77 (E): H 8.445 8.445 7.769 0.676 RESID 78 (D): N 117.382 117.382 119.449 -2.067 RESID 78 (D): HA 4.391 4.391 4.303 0.088 RESID 78 (D): C 177.382 177.382 178.117 -0.735 RESID 78 (D): CA 57.495 57.495 57.293 0.202 RESID 78 (D): CB 41.935 41.935 40.474 1.461 RESID 78 (D): H 7.885 7.885 7.692 0.193 RESID 79 (A): N 120.171 120.171 122.432 -2.261 RESID 79 (A): HA 4.050 4.050 4.010 0.040 RESID 79 (A): C 181.193 181.193 179.901 1.292 RESID 79 (A): CA 55.055 55.055 54.912 0.143 RESID 79 (A): CB 18.420 18.420 18.500 -0.080 RESID 79 (A): H 7.754 7.754 7.557 0.197 RESID 80 (V): N 119.541 119.541 117.970 1.571 RESID 80 (V): HA 3.677 3.677 3.662 0.015 RESID 80 (V): C 177.096 177.096 177.866 -0.770 RESID 80 (V): CA 67.084 67.084 66.253 0.831 RESID 80 (V): CB 31.443 31.443 30.868 0.575 RESID 80 (V): H 8.635 8.635 7.523 1.112 RESID 81 (D): N 121.140 121.140 118.585 2.555 RESID 81 (D): HA 4.469 4.469 4.383 0.086 RESID 81 (D): C 179.569 179.569 177.889 1.680 RESID 81 (D): CA 57.929 57.929 56.884 1.045 RESID 81 (D): CB 39.935 39.935 40.679 -0.744 RESID 81 (D): H 8.575 8.575 7.995 0.580 RESID 82 (K): N 118.159 118.159 118.738 -0.579 RESID 82 (K): HA 4.021 4.021 4.055 -0.034 RESID 82 (K): C 178.890 178.890 178.876 0.014 RESID 82 (K): CA 59.067 59.067 58.767 0.300 RESID 82 (K): CB 32.587 32.587 31.870 0.717 RESID 82 (K): H 8.079 8.079 7.990 0.089 RESID 83 (F): N 120.900 120.900 118.923 1.977 RESID 83 (F): HA 4.276 4.276 4.373 -0.097 RESID 83 (F): C 177.269 177.269 177.074 0.195 RESID 83 (F): CA 60.943 60.943 60.120 0.823 RESID 83 (F): CB 39.747 39.747 39.245 0.502 RESID 83 (F): H 8.015 8.015 7.535 0.480 RESID 84 (L): N 118.209 118.209 119.326 -1.117 RESID 84 (L): HA 3.942 3.942 4.003 -0.061 RESID 84 (L): C 178.774 178.774 178.580 0.194 RESID 84 (L): CA 57.170 57.170 57.544 -0.374 RESID 84 (L): CB 42.193 42.193 41.813 0.380 RESID 84 (L): H 8.338 8.338 7.255 1.083 RESID 85 (V): N 116.078 116.078 118.313 -2.235 RESID 85 (V): HA 3.991 3.991 3.636 0.355 RESID 85 (V): C 177.252 177.252 177.757 -0.505 RESID 85 (V): CA 64.180 64.180 66.365 -2.185 RESID 85 (V): CB 31.890 31.890 31.376 0.514 RESID 85 (V): H 7.447 7.447 8.416 -0.969 RESID 86 (R): N 120.842 120.842 118.761 2.081 RESID 86 (R): HA 4.227 4.227 4.183 0.044 RESID 86 (R): C 177.520 177.520 179.033 -1.513 RESID 86 (R): CA 57.059 57.059 58.026 -0.967 RESID 86 (R): CB 30.263 30.263 29.939 0.324 RESID 86 (R): H 7.598 7.598 7.393 0.205 RESID 87 (V): N 119.293 119.293 118.193 1.100 RESID 87 (V): HA 3.825 3.825 3.742 0.083 RESID 87 (V): C 176.121 176.121 177.025 -0.904 RESID 87 (V): CA 63.438 63.438 65.407 -1.969 RESID 87 (V): CB 31.772 31.772 30.602 1.170 RESID 87 (V): H 7.994 7.994 7.403 0.591 RESID 88 (H): N 120.016 120.016 118.067 1.949 RESID 88 (H): HA 4.637 4.637 4.511 0.126 RESID 88 (H): C 175.639 175.639 175.985 -0.346 RESID 88 (H): CA 56.351 56.351 55.966 0.385 RESID 88 (H): CB 29.681 29.681 30.502 -0.821 RESID 88 (H): H 7.969 7.969 8.209 -0.240 RESID 89 (G): N 109.587 109.587 109.400 0.187 RESID 89 (G): C 173.730 173.730 174.497 -0.767 RESID 89 (G): CA 45.169 45.169 45.615 -0.447 RESID 89 (G): H 8.083 8.083 8.000 0.083 RESID 90 (V): N 118.224 118.224 120.017 -1.793 RESID 90 (V): HA 4.138 4.138 4.068 0.070 RESID 90 (V): C 176.018 176.018 175.879 0.139 RESID 90 (V): CA 62.425 62.425 61.160 1.265 RESID 90 (V): CB 32.616 32.616 32.515 0.101 RESID 90 (V): H 7.944 7.944 7.551 0.393 RESID 91 (E): N 124.313 124.313 124.262 0.051 RESID 91 (E): HA 4.606 4.606 4.412 0.194 RESID 91 (E): CA 54.176 54.176 54.141 0.035 RESID 91 (E): CB 29.760 29.760 28.710 1.050 RESID 91 (E): H 8.423 8.423 8.362 0.061 RESID 92 (P): HA 4.337 4.337 4.440 -0.103 RESID 92 (P): C 176.504 176.504 175.868 0.636 RESID 92 (P): CA 63.372 63.372 62.879 0.493 RESID 92 (P): CB 32.167 32.167 32.329 -0.162 RESID 93 (D): N 120.275 120.275 118.801 1.474 RESID 93 (D): HA 4.572 4.572 4.654 -0.082 RESID 93 (D): CA 53.970 53.970 53.816 0.154 RESID 93 (D): CB 41.515 41.515 43.078 -1.563 RESID 93 (D): H 8.286 8.286 8.159 0.127 RESID 94 (D): N 121.181 121.181 123.330 -2.149 RESID 94 (D): HA 4.565 4.565 4.777 -0.212 RESID 94 (D): C 176.474 176.474 177.666 -1.192 RESID 94 (D): CA 54.373 54.373 54.844 -0.471 RESID 94 (D): CB 41.225 41.225 41.923 -0.699 RESID 94 (D): H 8.259 8.259 8.464 -0.205 RESID 95 (N): N 118.728 118.728 119.786 -1.058 RESID 95 (N): HA 4.694 4.694 4.550 0.144 RESID 95 (N): C 176.272 176.272 177.072 -0.800 RESID 95 (N): CA 53.986 53.986 55.835 -1.849 RESID 95 (N): CB 38.729 38.729 38.796 -0.067 RESID 95 (N): H 8.474 8.474 8.234 0.240 RESID 96 (T): N 113.868 113.868 114.849 -0.981 RESID 96 (T): HA 4.220 4.220 4.178 0.042 RESID 96 (T): C 175.107 175.107 175.906 -0.799 RESID 96 (T): CA 63.200 63.200 64.719 -1.519 RESID 96 (T): CB 69.475 69.475 68.277 1.198 RESID 96 (T): H 8.263 8.263 8.273 -0.010 RESID 97 (N): N 119.954 119.954 118.473 1.481 RESID 97 (N): HA 4.616 4.616 4.691 -0.075 RESID 97 (N): C 176.275 176.275 176.372 -0.097 RESID 97 (N): CA 53.956 53.956 54.489 -0.533 RESID 97 (N): CB 38.692 38.692 38.531 0.161 RESID 97 (N): H 8.431 8.431 7.904 0.527 RESID 98 (G): N 108.847 108.847 106.933 1.914 RESID 98 (G): C 175.533 175.533 175.277 0.256 RESID 98 (G): CA 46.011 46.011 46.019 -0.008 RESID 98 (G): H 8.338 8.338 7.686 0.652 RESID 99 (F): N 118.492 118.492 119.471 -0.979 RESID 99 (F): HA 4.248 4.248 4.097 0.151 RESID 99 (F): CA 60.959 60.959 60.175 0.784 RESID 99 (F): CB 38.159 38.159 39.218 -1.059 RESID 99 (F): H 8.370 8.370 8.806 -0.436 RESID 100 (K): N 120.987 120.987 119.697 1.290 RESID 100 (K): H 8.256 8.256 8.393 -0.137 RESID 101 (G): N 108.186 108.186 106.480 1.706 RESID 101 (G): C 177.075 177.075 175.846 1.229 RESID 101 (G): CA 46.902 46.902 46.163 0.739 RESID 101 (G): H 8.300 8.300 7.614 0.686 RESID 102 (L): N 121.439 121.439 123.784 -2.345 RESID 102 (L): HA 4.097 4.097 3.991 0.106 RESID 102 (L): C 179.836 179.836 178.110 1.726 RESID 102 (L): CA 57.358 57.358 57.583 -0.225 RESID 102 (L): CB 41.770 41.770 41.935 -0.166 RESID 102 (L): H 7.777 7.777 8.095 -0.318 RESID 103 (M): N 122.290 122.290 118.040 4.250 RESID 103 (M): HA 4.220 4.220 3.750 0.470 RESID 103 (M): C 177.739 177.739 177.820 -0.081 RESID 103 (M): CA 58.739 58.739 58.286 0.453 RESID 103 (M): CB 31.895 31.895 31.862 0.033 RESID 103 (M): H 8.409 8.409 8.080 0.329 RESID 104 (K): N 119.750 119.750 117.962 1.788 RESID 104 (K): HA 4.067 4.067 3.971 0.096 RESID 104 (K): C 179.301 179.301 179.377 -0.076 RESID 104 (K): CA 59.764 59.764 58.689 1.075 RESID 104 (K): CB 32.047 32.047 31.660 0.387 RESID 104 (K): H 7.916 7.916 7.497 0.419 RESID 105 (R): N 117.967 117.967 119.498 -1.531 RESID 105 (R): HA 4.026 4.026 3.950 0.076 RESID 105 (R): C 178.777 178.777 178.629 0.148 RESID 105 (R): CA 59.364 59.364 59.853 -0.489 RESID 105 (R): CB 30.997 30.997 30.267 0.730 RESID 105 (R): H 7.719 7.719 8.536 -0.817 RESID 106 (T): N 117.211 117.211 112.252 4.959 RESID 106 (T): HA 4.301 4.301 4.239 0.062 RESID 106 (T): C 176.254 176.254 176.305 -0.051 RESID 106 (T): CA 67.860 67.860 66.472 1.389 RESID 106 (T): CB 67.860 67.860 68.430 -0.570 RESID 106 (T): H 8.152 8.152 8.196 -0.044 RESID 107 (T): N 117.939 117.939 117.904 0.035 RESID 107 (T): HA 3.971 3.971 3.940 0.031 RESID 107 (T): C 176.780 176.780 176.694 0.086 RESID 107 (T): CA 66.822 66.822 66.829 -0.007 RESID 107 (T): CB 68.818 68.818 68.155 0.663 RESID 107 (T): H 8.651 8.651 8.321 0.330 RESID 108 (K): N 120.867 120.867 120.597 0.270 RESID 108 (K): HA 4.022 4.022 4.136 -0.114 RESID 108 (K): C 179.045 179.045 179.424 -0.379 RESID 108 (K): CA 59.834 59.834 58.600 1.234 RESID 108 (K): CB 32.473 32.473 32.003 0.470 RESID 108 (K): H 7.694 7.694 7.845 -0.151 RESID 109 (L): N 119.472 119.472 121.607 -2.135 RESID 109 (L): HA 4.321 4.321 4.189 0.132 RESID 109 (L): C 179.974 179.974 179.173 0.801 RESID 109 (L): CA 57.593 57.593 57.626 -0.033 RESID 109 (L): CB 41.860 41.860 42.196 -0.336 RESID 109 (L): H 7.559 7.559 7.764 -0.205 RESID 110 (L): N 121.832 121.832 118.988 2.844 RESID 110 (L): HA 4.191 4.191 4.011 0.180 RESID 110 (L): C 178.101 178.101 178.576 -0.475 RESID 110 (L): CA 57.892 57.892 57.830 0.062 RESID 110 (L): CB 41.884 41.884 40.458 1.426 RESID 110 (L): H 8.567 8.567 8.295 0.272 RESID 111 (K): N 117.972 117.972 117.183 0.789 RESID 111 (K): HA 3.979 3.979 4.015 -0.036 RESID 111 (K): C 177.677 177.677 178.240 -0.563 RESID 111 (K): CA 58.785 58.785 58.720 0.065 RESID 111 (K): CB 32.209 32.209 31.814 0.394 RESID 111 (K): H 7.965 7.965 7.678 0.287 RESID 112 (K): N 115.433 115.433 116.825 -1.392 RESID 112 (K): HA 4.110 4.110 4.163 -0.053 RESID 112 (K): C 178.270 178.270 178.350 -0.080 RESID 112 (K): CA 58.951 58.951 58.178 0.773 RESID 112 (K): CB 32.791 32.791 32.549 0.242 RESID 112 (K): H 7.334 7.334 7.904 -0.570 RESID 113 (V): N 114.861 114.861 119.009 -4.148 RESID 113 (V): HA 3.831 3.831 3.750 0.081 RESID 113 (V): C 176.999 176.999 177.253 -0.254 RESID 113 (V): CA 63.505 63.505 65.471 -1.966 RESID 113 (V): CB 32.287 32.287 32.054 0.233 RESID 113 (V): H 7.298 7.298 7.202 0.096 RESID 114 (V): N 121.457 121.457 119.261 2.196 RESID 114 (V): HA 3.722 3.722 3.736 -0.014 RESID 114 (V): C 177.737 177.737 177.061 0.676 RESID 114 (V): CA 65.224 65.224 65.274 -0.050 RESID 114 (V): CB 31.753 31.753 31.459 0.294 RESID 114 (V): H 7.855 7.855 8.379 -0.524 RESID 115 (D): N 120.804 120.804 120.408 0.396 RESID 115 (D): HA 4.455 4.455 4.453 0.002 RESID 115 (D): C 177.380 177.380 177.580 -0.200 RESID 115 (D): CA 55.921 55.921 56.791 -0.870 RESID 115 (D): CB 40.372 40.372 40.806 -0.434 RESID 115 (D): H 8.311 8.311 8.425 -0.114 RESID 116 (K): N 119.582 119.582 118.023 1.559 RESID 116 (K): HA 4.095 4.095 4.339 -0.244 RESID 116 (K): C 177.077 177.077 178.711 -1.634 RESID 116 (K): CA 57.711 57.711 57.472 0.238 RESID 116 (K): CB 33.488 33.488 32.822 0.666 RESID 116 (K): H 7.639 7.639 7.989 -0.350 RESID 117 (H): N 115.246 115.246 117.231 -1.985 RESID 117 (H): HA 4.625 4.625 4.392 0.233 RESID 117 (H): C 175.497 175.497 176.597 -1.100 RESID 117 (H): CA 56.175 56.175 57.426 -1.251 RESID 117 (H): CB 30.475 30.475 30.491 -0.016 RESID 117 (H): H 8.108 8.108 7.975 0.133 RESID 118 (G): N 109.944 109.944 107.825 2.119 RESID 118 (G): C 174.093 174.093 174.782 -0.689 RESID 118 (G): CA 46.064 46.064 45.579 0.485 RESID 118 (G): H 8.153 8.153 7.914 0.239 RESID 119 (I): N 118.468 118.468 122.574 -4.106 RESID 119 (I): HA 4.122 4.122 3.837 0.285 RESID 119 (I): C 174.777 174.777 174.882 -0.105 RESID 119 (I): CA 61.101 61.101 61.359 -0.258 RESID 119 (I): CB 38.631 38.631 35.311 3.320 RESID 119 (I): H 7.828 7.828 7.457 0.371 N HA C CA CB H RESID 5 (A): 2.578 -0.338 0.083 1.493 -0.040 0.354 RESID 6 (G): -0.958 ----- -0.290 -1.272 ----- 0.448 RESID 7 (A): 0.000 0.048 0.114 -0.727 0.382 -0.088 RESID 8 (I): -1.356 0.056 -1.184 -1.078 -1.734 0.532 RESID 9 (A): -1.368 -0.208 1.190 0.280 0.014 0.257 RESID 10 (K): -3.870 0.057 -0.007 -0.670 0.236 -0.208 RESID 11 (L): 0.521 -0.062 -0.326 0.220 1.325 0.485 RESID 12 (I): -2.892 -0.241 ----- 1.720 1.616 -0.232 RESID 13 (P): ----- 0.122 0.449 0.283 -0.253 ----- RESID 14 (K): -1.550 0.146 -0.703 -0.226 0.759 -0.712 RESID 15 (L): 0.023 -0.257 -0.259 1.025 0.018 0.600 RESID 16 (G): -3.967 ----- 1.388 0.378 ----- 0.348 RESID 17 (E): 0.732 0.060 1.331 -0.020 -0.590 0.269 RESID 18 (L): 0.279 -0.198 0.283 1.963 0.112 -0.446 RESID 19 (L): -3.420 -0.173 0.081 -0.009 -0.259 0.144 RESID 20 (V): -1.429 0.377 0.039 -1.712 0.684 -0.070 RESID 21 (G): -0.078 ----- -0.389 0.395 ----- -0.423 RESID 22 (E): -1.947 -0.327 0.632 0.653 -0.804 -0.122 RESID 23 (Y): 2.985 -0.394 0.664 0.594 -0.880 0.199 RESID 24 (K): -1.229 -0.349 1.276 0.035 0.063 -0.236 RESID 25 (L): 1.955 -0.217 1.312 0.728 -0.812 0.561 RESID 26 (H): 3.585 0.019 0.227 0.040 0.484 0.389 RESID 27 (K): -0.829 -0.335 0.200 1.648 -0.032 0.619 RESID 28 (G): 4.853 ----- 0.223 -0.377 ----- 1.574 RESID 29 (V): 1.555 0.322 0.148 -0.520 0.498 -0.028 RESID 30 (K): 0.641 -0.317 -1.313 1.588 0.623 0.374 RESID 31 (K): -0.216 -0.133 -1.397 -0.276 -0.110 0.032 RESID 32 (N): -2.402 0.083 0.048 0.746 0.368 -0.220 RESID 33 (I): 0.290 -0.508 -0.367 2.711 0.638 -0.063 RESID 34 (E): 1.039 -0.100 1.021 0.527 0.907 -0.193 RESID 35 (D): 0.567 -0.060 0.503 0.911 -1.502 0.867 RESID 36 (L): 2.264 -0.097 -0.990 0.782 -0.351 0.595 RESID 37 (L): 0.656 -0.231 0.213 1.475 0.615 0.370 RESID 38 (K): -1.197 0.117 1.048 -0.178 0.206 -0.185 RESID 39 (E): 0.722 0.210 0.934 -0.448 0.490 -0.063 RESID 40 (L): -1.703 -0.056 0.354 0.475 0.130 1.528 RESID 41 (K): 1.004 -0.036 0.769 1.000 -0.282 -0.037 RESID 42 (T): 7.679 -0.165 0.269 1.034 -0.964 0.250 RESID 43 (M): 0.777 -0.085 -1.162 -0.594 1.226 0.445 RESID 44 (N): 0.716 0.007 -1.004 0.430 0.991 0.598 RESID 45 (A): -1.862 -0.205 1.095 0.804 -0.601 0.281 RESID 46 (A): -2.191 -0.121 0.055 -0.255 -0.551 -0.190 RESID 47 (L): 2.780 -0.093 1.800 -0.191 0.357 0.507 RESID 48 (I): 3.649 -0.057 0.817 0.334 0.325 1.108 RESID 49 (K): 1.306 -0.114 0.955 0.162 -0.454 -0.003 RESID 50 (I): 3.922 -0.300 0.082 0.659 0.853 -0.519 RESID 51 (G): -2.959 ----- -0.723 -0.980 ----- 0.038 RESID 52 (E): -1.237 -0.186 0.518 1.293 0.036 0.014 RESID 53 (V): 0.131 0.342 ----- -1.077 1.392 -0.257 RESID 54 (P): ----- -0.112 ----- 0.178 0.314 ----- RESID 55 (P): ----- -0.116 1.387 1.149 -0.129 ----- RESID 56 (D): -3.431 -0.030 -0.534 -0.883 -1.343 0.031 RESID 57 (Q): 2.004 0.010 0.370 0.491 0.051 0.441 RESID 58 (L): 0.256 0.131 1.358 -0.000 1.574 -0.195 RESID 59 (D): 0.579 -0.107 0.490 0.509 -1.907 1.068 RESID 60 (S): 0.102 -0.094 0.935 1.115 -0.594 0.002 RESID 61 (Q): 0.600 -0.027 1.229 0.612 -0.729 0.607 RESID 62 (D): 3.411 0.281 0.438 -0.070 0.297 0.422 RESID 63 (K): 2.161 -0.208 -0.450 0.924 -0.033 -0.021 RESID 64 (L): -0.732 0.139 0.573 0.848 0.537 0.523 RESID 65 (W): -1.555 -0.163 0.252 1.210 -0.464 0.188 RESID 66 (A): 0.834 0.208 1.226 0.844 -0.272 0.706 RESID 67 (D): 0.969 0.127 0.917 0.415 -0.545 -0.212 RESID 68 (E): 2.729 -0.139 1.076 0.949 0.286 0.592 RESID 69 (V): 5.367 -0.416 -0.058 1.075 0.376 1.292 RESID 70 (R): 1.559 -0.353 0.138 1.349 -0.140 0.593 RESID 71 (E): -0.554 0.226 0.019 0.767 0.640 -0.469 RESID 72 (L): 0.278 -0.118 -0.168 0.711 0.249 0.550 RESID 73 (S): -0.672 -0.297 -1.216 1.111 -0.889 0.110 RESID 74 (Y): -1.279 0.249 0.283 0.248 -0.451 -0.486 RESID 75 (V): 2.300 0.078 1.507 0.220 0.586 -0.021 RESID 76 (I): 0.968 -0.011 -0.361 1.502 0.144 0.726 RESID 77 (E): 0.716 -0.266 -0.889 1.280 0.361 0.676 RESID 78 (D): -2.067 0.088 -0.735 0.202 1.461 0.193 RESID 79 (A): -2.261 0.040 1.292 0.143 -0.080 0.197 RESID 80 (V): 1.571 0.015 -0.770 0.831 0.575 1.112 RESID 81 (D): 2.555 0.086 1.680 1.045 -0.744 0.580 RESID 82 (K): -0.579 -0.034 0.014 0.300 0.717 0.089 RESID 83 (F): 1.977 -0.097 0.195 0.823 0.502 0.480 RESID 84 (L): -1.117 -0.061 0.194 -0.374 0.380 1.083 RESID 85 (V): -2.235 0.355 -0.505 -2.185 0.514 -0.969 RESID 86 (R): 2.081 0.044 -1.513 -0.967 0.324 0.205 RESID 87 (V): 1.100 0.083 -0.904 -1.969 1.170 0.591 RESID 88 (H): 1.949 0.126 -0.346 0.385 -0.821 -0.240 RESID 89 (G): 0.187 ----- -0.767 -0.447 ----- 0.083 RESID 90 (V): -1.793 0.070 0.139 1.265 0.101 0.393 RESID 91 (E): 0.051 0.194 ----- 0.035 1.050 0.061 RESID 92 (P): ----- -0.103 0.636 0.493 -0.162 ----- RESID 93 (D): 1.474 -0.082 ----- 0.154 -1.563 0.127 RESID 94 (D): -2.149 -0.212 -1.192 -0.471 -0.699 -0.205 RESID 95 (N): -1.058 0.144 -0.800 -1.849 -0.067 0.240 RESID 96 (T): -0.981 0.042 -0.799 -1.519 1.198 -0.010 RESID 97 (N): 1.481 -0.075 -0.097 -0.533 0.161 0.527 RESID 98 (G): 1.914 ----- 0.256 -0.008 ----- 0.652 RESID 99 (F): -0.979 0.151 ----- 0.784 -1.059 -0.436 RESID 100 (K): 1.290 ----- ----- ----- ----- -0.137 RESID 101 (G): 1.706 ----- 1.229 0.739 ----- 0.686 RESID 102 (L): -2.345 0.106 1.726 -0.225 -0.166 -0.318 RESID 103 (M): 4.250 0.470 -0.081 0.453 0.033 0.329 RESID 104 (K): 1.788 0.096 -0.076 1.075 0.387 0.419 RESID 105 (R): -1.531 0.076 0.148 -0.489 0.730 -0.817 RESID 106 (T): 4.959 0.062 -0.051 1.389 -0.570 -0.044 RESID 107 (T): 0.035 0.031 0.086 -0.007 0.663 0.330 RESID 108 (K): 0.270 -0.114 -0.379 1.234 0.470 -0.151 RESID 109 (L): -2.135 0.132 0.801 -0.033 -0.336 -0.205 RESID 110 (L): 2.844 0.180 -0.475 0.062 1.426 0.272 RESID 111 (K): 0.789 -0.036 -0.563 0.065 0.394 0.287 RESID 112 (K): -1.392 -0.053 -0.080 0.773 0.242 -0.570 RESID 113 (V): -4.148 0.081 -0.254 -1.966 0.233 0.096 RESID 114 (V): 2.196 -0.014 0.676 -0.050 0.294 -0.524 RESID 115 (D): 0.396 0.002 -0.200 -0.870 -0.434 -0.114 RESID 116 (K): 1.559 -0.244 -1.634 0.238 0.666 -0.350 RESID 117 (H): -1.985 0.233 -1.100 -1.251 -0.016 0.133 RESID 118 (G): 2.119 ----- -0.689 0.485 ----- 0.239 RESID 119 (I): -4.106 0.285 -0.105 -0.258 3.320 0.371 DATA CS_STAT_INFO N RMS: 2.178 ppm Count: 111 Average Difference: -0.296 +/- 2.168 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 124 Average Difference: -0.009 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 109 Average Difference: -0.122 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 115 Average Difference: -0.249 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.782 ppm Count: 106 Average Difference: -0.128 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 111 Average Difference: -0.192 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.534 0.215 RESID 4 (N): C 175.260 175.260 175.627 -0.367 RESID 4 (N): CA 53.831 53.831 54.362 -0.531 RESID 4 (N): CB 38.681 38.681 38.565 0.116 RESID 5 (A): N 123.648 123.648 120.231 3.417 RESID 5 (A): HA 4.290 4.290 4.650 -0.360 RESID 5 (A): C 178.256 178.256 178.910 -0.654 RESID 5 (A): CA 53.081 53.081 51.757 1.324 RESID 5 (A): CB 19.025 19.025 18.975 0.050 RESID 5 (A): H 8.520 8.520 8.162 0.358 RESID 6 (G): N 107.044 107.044 108.962 -1.918 RESID 6 (G): C 174.961 174.961 175.525 -0.564 RESID 6 (G): CA 45.830 45.830 46.860 -1.030 RESID 6 (G): H 8.350 8.350 8.284 0.066 RESID 7 (A): N 123.366 123.366 124.059 -0.693 RESID 7 (A): HA 4.216 4.216 4.034 0.182 RESID 7 (A): C 179.006 179.006 179.412 -0.406 RESID 7 (A): CA 53.703 53.703 54.992 -1.289 RESID 7 (A): CB 18.844 18.844 18.312 0.531 RESID 7 (A): H 8.078 8.078 7.997 0.081 RESID 8 (I): N 117.376 117.376 118.523 -1.147 RESID 8 (I): HA 3.780 3.780 3.690 0.090 RESID 8 (I): C 177.032 177.032 178.295 -1.263 RESID 8 (I): CA 63.158 63.158 64.783 -1.625 RESID 8 (I): CB 36.289 36.289 37.585 -1.296 RESID 8 (I): H 7.943 7.943 7.911 0.032 RESID 9 (A): N 121.414 121.414 122.327 -0.913 RESID 9 (A): HA 3.933 3.933 4.032 -0.099 RESID 9 (A): C 180.515 180.515 179.090 1.425 RESID 9 (A): CA 55.098 55.098 54.707 0.391 RESID 9 (A): CB 18.161 18.161 18.147 0.014 RESID 9 (A): H 8.062 8.062 7.869 0.193 RESID 10 (K): N 114.594 114.594 119.013 -4.419 RESID 10 (K): HA 4.164 4.164 4.120 0.044 RESID 10 (K): C 178.099 178.099 178.104 -0.005 RESID 10 (K): CA 57.840 57.840 58.470 -0.630 RESID 10 (K): CB 32.469 32.469 32.316 0.153 RESID 10 (K): H 7.554 7.554 7.835 -0.281 RESID 11 (L): N 119.662 119.662 118.457 1.205 RESID 11 (L): HA 4.078 4.078 4.175 -0.097 RESID 11 (L): C 177.930 177.930 178.061 -0.131 RESID 11 (L): CA 56.556 56.556 56.215 0.341 RESID 11 (L): CB 43.088 43.088 41.852 1.236 RESID 11 (L): H 7.814 7.814 7.360 0.454 RESID 12 (I): N 117.945 117.945 120.685 -2.740 RESID 12 (I): HA 3.692 3.692 3.910 -0.218 RESID 12 (I): CA 67.629 67.629 66.211 1.418 RESID 12 (I): CB 36.410 36.410 34.693 1.717 RESID 12 (I): H 7.426 7.426 7.584 -0.158 RESID 13 (P): HA 4.403 4.403 4.283 0.120 RESID 13 (P): C 179.030 179.030 178.923 0.107 RESID 13 (P): CA 65.244 65.244 65.387 -0.143 RESID 13 (P): CB 30.809 30.809 31.029 -0.220 RESID 14 (K): N 117.855 117.855 118.748 -0.893 RESID 14 (K): HA 4.145 4.145 4.050 0.095 RESID 14 (K): C 178.565 178.565 178.647 -0.082 RESID 14 (K): CA 59.433 59.433 59.703 -0.270 RESID 14 (K): CB 32.925 32.925 32.121 0.804 RESID 14 (K): H 6.685 6.685 7.367 -0.682 RESID 15 (L): N 118.008 118.008 117.256 0.752 RESID 15 (L): HA 4.003 4.003 4.337 -0.334 RESID 15 (L): C 178.662 178.662 179.142 -0.480 RESID 15 (L): CA 57.712 57.712 56.858 0.854 RESID 15 (L): CB 41.999 41.999 42.246 -0.247 RESID 15 (L): H 8.148 8.148 7.580 0.568 RESID 16 (G): N 103.895 103.895 107.911 -4.016 RESID 16 (G): C 176.838 176.838 175.573 1.265 RESID 16 (G): CA 47.365 47.365 47.022 0.343 RESID 16 (G): H 8.104 8.104 8.053 0.051 RESID 17 (E): N 121.655 121.655 121.619 0.036 RESID 17 (E): HA 4.133 4.133 4.091 0.042 RESID 17 (E): C 179.007 179.007 178.649 0.358 RESID 17 (E): CA 58.811 58.811 59.026 -0.215 RESID 17 (E): CB 29.133 29.133 29.644 -0.511 RESID 17 (E): H 7.817 7.817 7.878 -0.062 RESID 18 (L): N 117.834 117.834 117.499 0.335 RESID 18 (L): HA 4.118 4.118 4.087 0.031 RESID 18 (L): C 177.658 177.658 178.026 -0.368 RESID 18 (L): CA 57.029 57.029 56.740 0.289 RESID 18 (L): CB 41.670 41.670 41.454 0.216 RESID 18 (L): H 7.389 7.389 7.879 -0.490 RESID 19 (L): N 113.694 113.694 116.910 -3.216 RESID 19 (L): HA 4.162 4.162 4.252 -0.090 RESID 19 (L): C 178.123 178.123 178.010 0.113 RESID 19 (L): CA 55.852 55.852 56.121 -0.269 RESID 19 (L): CB 42.220 42.220 42.316 -0.096 RESID 19 (L): H 7.269 7.269 7.416 -0.147 RESID 20 (V): N 112.778 112.778 118.054 -5.276 RESID 20 (V): HA 4.443 4.443 3.991 0.452 RESID 20 (V): C 177.021 177.021 176.985 0.036 RESID 20 (V): CA 61.855 61.855 63.981 -2.126 RESID 20 (V): CB 32.778 32.778 32.607 0.171 RESID 20 (V): H 7.356 7.356 7.214 0.142 RESID 21 (G): N 108.962 108.962 107.890 1.072 RESID 21 (G): C 173.813 173.813 174.308 -0.495 RESID 21 (G): CA 45.046 45.046 45.091 -0.045 RESID 21 (G): H 7.925 7.925 7.792 0.133 RESID 22 (E): N 120.607 120.607 124.770 -4.163 RESID 22 (E): HA 4.278 4.278 4.426 -0.148 RESID 22 (E): C 175.869 175.869 175.422 0.447 RESID 22 (E): CA 56.030 56.030 56.402 -0.372 RESID 22 (E): CB 28.681 28.681 28.959 -0.278 RESID 22 (E): H 8.300 8.300 8.155 0.145 RESID 23 (Y): N 120.738 120.738 118.465 2.273 RESID 23 (Y): HA 4.557 4.557 5.249 -0.692 RESID 23 (Y): C 175.264 175.264 173.946 1.318 RESID 23 (Y): CA 57.561 57.561 57.169 0.393 RESID 23 (Y): CB 39.246 39.246 40.283 -1.037 RESID 23 (Y): H 7.756 7.756 8.138 -0.382 RESID 24 (K): N 122.095 122.095 124.258 -2.163 RESID 24 (K): HA 4.183 4.183 4.304 -0.121 RESID 24 (K): C 175.742 175.742 175.011 0.731 RESID 24 (K): CA 56.118 56.118 55.616 0.502 RESID 24 (K): CB 30.719 30.719 30.568 0.151 RESID 24 (K): H 8.692 8.692 8.644 0.048 RESID 25 (L): N 121.123 121.123 119.500 1.623 RESID 25 (L): HA 4.492 4.492 4.654 -0.162 RESID 25 (L): C 177.487 177.487 176.051 1.436 RESID 25 (L): CA 54.334 54.334 53.078 1.256 RESID 25 (L): CB 43.758 43.758 44.759 -1.001 RESID 25 (L): H 8.088 8.088 7.414 0.674 RESID 26 (H): N 122.993 122.993 118.847 4.146 RESID 26 (H): HA 4.501 4.501 4.605 -0.104 RESID 26 (H): C 176.716 176.716 176.328 0.388 RESID 26 (H): CA 57.197 57.197 55.796 1.401 RESID 26 (H): CB 31.357 31.357 30.665 0.693 RESID 26 (H): H 8.882 8.882 8.594 0.288 RESID 27 (K): N 124.894 124.894 121.576 3.318 RESID 27 (K): HA 3.948 3.948 4.355 -0.407 RESID 27 (K): C 178.873 178.873 178.618 0.255 RESID 27 (K): CA 60.011 60.011 59.245 0.767 RESID 27 (K): CB 32.442 32.442 32.528 -0.086 RESID 27 (K): H 8.699 8.699 8.431 0.268 RESID 28 (G): N 111.258 111.258 105.935 5.323 RESID 28 (G): C 176.131 176.131 175.763 0.368 RESID 28 (G): CA 46.490 46.490 46.199 0.291 RESID 28 (G): H 9.814 9.814 8.550 1.264 RESID 29 (V): N 122.719 122.719 122.390 0.329 RESID 29 (V): HA 3.892 3.892 3.759 0.133 RESID 29 (V): C 177.628 177.628 178.056 -0.428 RESID 29 (V): CA 65.520 65.520 65.137 0.383 RESID 29 (V): CB 31.742 31.742 31.777 -0.035 RESID 29 (V): H 7.431 7.431 7.226 0.205 RESID 30 (K): N 119.791 119.791 119.858 -0.067 RESID 30 (K): HA 3.635 3.635 3.727 -0.092 RESID 30 (K): C 177.666 177.666 178.298 -0.632 RESID 30 (K): CA 61.024 61.024 58.964 2.060 RESID 30 (K): CB 32.405 32.405 31.207 1.198 RESID 30 (K): H 8.255 8.255 7.485 0.770 RESID 31 (K): N 117.918 117.918 117.724 0.194 RESID 31 (K): HA 4.116 4.116 3.978 0.138 RESID 31 (K): C 177.784 177.784 178.509 -0.725 RESID 31 (K): CA 58.703 58.703 58.974 -0.271 RESID 31 (K): CB 31.845 31.845 31.876 -0.031 RESID 31 (K): H 7.689 7.689 7.422 0.267 RESID 32 (N): N 116.347 116.347 117.306 -0.959 RESID 32 (N): HA 4.520 4.520 4.554 -0.034 RESID 32 (N): C 177.764 177.764 176.872 0.892 RESID 32 (N): CA 56.315 56.315 55.408 0.907 RESID 32 (N): CB 38.632 38.632 38.503 0.129 RESID 32 (N): H 7.556 7.556 7.685 -0.129 RESID 33 (I): N 120.592 120.592 120.303 0.289 RESID 33 (I): HA 3.282 3.282 3.692 -0.410 RESID 33 (I): C 177.074 177.074 177.516 -0.442 RESID 33 (I): CA 65.888 65.888 63.511 2.377 RESID 33 (I): CB 37.178 37.178 36.488 0.690 RESID 33 (I): H 8.236 8.236 7.228 1.008 RESID 34 (E): N 120.595 120.595 119.720 0.875 RESID 34 (E): HA 3.788 3.788 3.888 -0.100 RESID 34 (E): C 179.739 179.739 178.741 0.998 RESID 34 (E): CA 60.239 60.239 59.602 0.637 RESID 34 (E): CB 29.845 29.845 28.835 1.010 RESID 34 (E): H 8.551 8.551 7.878 0.673 RESID 35 (D): N 120.600 120.600 120.867 -0.267 RESID 35 (D): HA 4.412 4.412 4.451 -0.039 RESID 35 (D): C 178.681 178.681 178.644 0.037 RESID 35 (D): CA 57.462 57.462 57.016 0.446 RESID 35 (D): CB 39.750 39.750 40.469 -0.719 RESID 35 (D): H 8.670 8.670 8.124 0.546 RESID 36 (L): N 123.004 123.004 120.984 2.020 RESID 36 (L): HA 4.095 4.095 4.372 -0.277 RESID 36 (L): C 178.035 178.035 179.596 -1.561 RESID 36 (L): CA 58.028 58.028 58.332 -0.304 RESID 36 (L): CB 41.876 41.876 42.053 -0.177 RESID 36 (L): H 8.166 8.166 7.566 0.600 RESID 37 (L): N 120.178 120.178 119.303 0.875 RESID 37 (L): HA 3.856 3.856 4.075 -0.219 RESID 37 (L): C 178.128 178.128 178.156 -0.028 RESID 37 (L): CA 58.675 58.675 57.612 1.063 RESID 37 (L): CB 42.155 42.155 41.505 0.650 RESID 37 (L): H 8.736 8.736 8.068 0.668 RESID 38 (K): N 118.110 118.110 119.885 -1.775 RESID 38 (K): HA 3.933 3.933 3.888 0.045 RESID 38 (K): C 179.533 179.533 178.578 0.955 RESID 38 (K): CA 60.273 60.273 60.236 0.037 RESID 38 (K): CB 32.277 32.277 32.295 -0.018 RESID 38 (K): H 7.770 7.770 8.097 -0.327 RESID 39 (E): N 119.265 119.265 118.802 0.463 RESID 39 (E): HA 4.302 4.302 4.189 0.113 RESID 39 (E): C 179.720 179.720 179.185 0.535 RESID 39 (E): CA 58.758 58.758 58.689 0.069 RESID 39 (E): CB 29.590 29.590 29.411 0.179 RESID 39 (E): H 7.709 7.709 8.058 -0.349 RESID 40 (L): N 119.007 119.007 121.570 -2.563 RESID 40 (L): HA 4.050 4.050 4.169 -0.119 RESID 40 (L): C 179.690 179.690 179.000 0.690 RESID 40 (L): CA 57.651 57.651 57.337 0.314 RESID 40 (L): CB 41.685 41.685 41.115 0.570 RESID 40 (L): H 8.851 8.851 8.046 0.805 RESID 41 (K): N 120.500 120.500 119.452 1.048 RESID 41 (K): HA 3.952 3.952 3.993 -0.041 RESID 41 (K): C 180.223 180.223 178.834 1.389 RESID 41 (K): CA 60.891 60.891 59.877 1.014 RESID 41 (K): CB 32.067 32.067 32.150 -0.083 RESID 41 (K): H 8.482 8.482 8.579 -0.097 RESID 42 (T): N 119.555 119.555 112.150 7.405 RESID 42 (T): HA 4.000 4.000 4.054 -0.054 RESID 42 (T): C 176.633 176.633 176.956 -0.323 RESID 42 (T): CA 66.574 66.574 65.644 0.930 RESID 42 (T): CB 67.924 67.924 68.354 -0.430 RESID 42 (T): H 7.863 7.863 7.638 0.225 RESID 43 (M): N 122.839 122.839 121.788 1.051 RESID 43 (M): HA 4.022 4.022 4.144 -0.122 RESID 43 (M): C 177.290 177.290 177.911 -0.621 RESID 43 (M): CA 59.731 59.731 59.535 0.196 RESID 43 (M): CB 33.610 33.610 32.490 1.120 RESID 43 (M): H 8.714 8.714 7.754 0.960 RESID 44 (N): N 118.049 118.049 118.154 -0.105 RESID 44 (N): HA 4.374 4.374 4.297 0.077 RESID 44 (N): C 176.297 176.297 177.437 -1.140 RESID 44 (N): CA 56.894 56.894 56.406 0.489 RESID 44 (N): CB 39.406 39.406 38.956 0.450 RESID 44 (N): H 8.988 8.988 8.352 0.636 RESID 45 (A): N 119.260 119.260 121.302 -2.042 RESID 45 (A): HA 4.066 4.066 4.200 -0.134 RESID 45 (A): C 180.476 180.476 179.834 0.642 RESID 45 (A): CA 55.268 55.268 54.346 0.922 RESID 45 (A): CB 17.688 17.688 18.408 -0.720 RESID 45 (A): H 7.675 7.675 8.026 -0.351 RESID 46 (A): N 121.126 121.126 123.389 -2.263 RESID 46 (A): HA 4.116 4.116 4.085 0.031 RESID 46 (A): C 179.314 179.314 179.187 0.127 RESID 46 (A): CA 54.986 54.986 55.003 -0.017 RESID 46 (A): CB 18.222 18.222 18.345 -0.123 RESID 46 (A): H 7.872 7.872 7.689 0.183 RESID 47 (L): N 119.328 119.328 115.104 4.224 RESID 47 (L): HA 4.191 4.191 3.947 0.244 RESID 47 (L): C 180.403 180.403 177.962 2.441 RESID 47 (L): CA 58.046 58.046 57.814 0.232 RESID 47 (L): CB 41.950 41.950 41.510 0.440 RESID 47 (L): H 8.529 8.529 7.590 0.939 RESID 48 (I): N 121.653 121.653 119.087 2.566 RESID 48 (I): HA 3.702 3.702 3.767 -0.065 RESID 48 (I): C 178.730 178.730 178.714 0.016 RESID 48 (I): CA 64.910 64.910 63.186 1.724 RESID 48 (I): CB 37.912 37.912 36.656 1.256 RESID 48 (I): H 8.386 8.386 7.711 0.675 RESID 49 (K): N 119.896 119.896 120.268 -0.372 RESID 49 (K): HA 4.043 4.043 4.121 -0.078 RESID 49 (K): C 179.999 179.999 179.182 0.817 RESID 49 (K): CA 59.057 59.057 59.245 -0.188 RESID 49 (K): CB 31.961 31.961 32.598 -0.637 RESID 49 (K): H 7.456 7.456 7.551 -0.095 RESID 50 (I): N 119.964 119.964 114.709 5.255 RESID 50 (I): HA 3.736 3.736 4.042 -0.306 RESID 50 (I): C 177.960 177.960 176.992 0.968 RESID 50 (I): CA 64.349 64.349 63.049 1.300 RESID 50 (I): CB 38.132 38.132 38.103 0.029 RESID 50 (I): H 8.154 8.154 8.360 -0.206 RESID 51 (G): N 106.709 106.709 105.617 1.092 RESID 51 (G): C 174.461 174.461 174.814 -0.353 RESID 51 (G): CA 45.909 45.909 45.284 0.625 RESID 51 (G): H 7.932 7.932 7.534 0.398 RESID 52 (E): N 118.736 118.736 119.964 -1.228 RESID 52 (E): HA 4.320 4.320 4.269 0.051 RESID 52 (E): C 176.789 176.789 177.344 -0.555 RESID 52 (E): CA 56.274 56.274 56.911 -0.637 RESID 52 (E): CB 30.112 30.112 30.110 0.002 RESID 52 (E): H 7.597 7.597 7.626 -0.029 RESID 53 (V): N 122.982 122.982 119.081 3.901 RESID 53 (V): HA 4.261 4.261 4.051 0.210 RESID 53 (V): CA 60.385 60.385 59.958 0.427 RESID 53 (V): CB 32.822 32.822 30.764 2.058 RESID 53 (V): H 7.511 7.511 7.449 0.062 RESID 54 (P): HA 4.645 4.645 4.780 -0.135 RESID 54 (P): CA 61.578 61.578 61.517 0.061 RESID 54 (P): CB 31.535 31.535 31.020 0.514 RESID 55 (P): HA 4.191 4.191 4.337 -0.146 RESID 55 (P): C 178.258 178.258 176.810 1.448 RESID 55 (P): CA 65.428 65.428 64.278 1.150 RESID 55 (P): CB 31.846 31.846 31.956 -0.110 RESID 56 (D): N 114.117 114.117 116.736 -2.619 RESID 56 (D): HA 4.491 4.491 4.537 -0.046 RESID 56 (D): C 176.696 176.696 177.449 -0.753 RESID 56 (D): CA 55.138 55.138 55.656 -0.518 RESID 56 (D): CB 39.726 39.726 40.992 -1.266 RESID 56 (D): H 8.489 8.489 8.464 0.025 RESID 57 (Q): N 117.641 117.641 116.218 1.423 RESID 57 (Q): HA 4.374 4.374 4.378 -0.004 RESID 57 (Q): C 175.765 175.765 176.252 -0.487 RESID 57 (Q): CA 55.290 55.290 55.879 -0.589 RESID 57 (Q): CB 29.646 29.646 30.312 -0.666 RESID 57 (Q): H 8.206 8.206 7.531 0.675 RESID 58 (L): N 122.141 122.141 122.804 -0.663 RESID 58 (L): HA 4.450 4.450 4.144 0.306 RESID 58 (L): C 176.849 176.849 176.609 0.240 RESID 58 (L): CA 54.995 54.995 55.881 -0.886 RESID 58 (L): CB 43.231 43.231 40.892 2.338 RESID 58 (L): H 7.152 7.152 7.385 -0.233 RESID 59 (D): N 125.643 125.643 127.405 -1.762 RESID 59 (D): HA 4.719 4.719 4.974 -0.255 RESID 59 (D): C 177.249 177.249 177.069 0.180 RESID 59 (D): CA 53.403 53.403 52.962 0.440 RESID 59 (D): CB 42.232 42.232 43.741 -1.509 RESID 59 (D): H 9.312 9.312 8.145 1.167 RESID 60 (S): N 116.550 116.550 115.576 0.974 RESID 60 (S): HA 4.124 4.124 4.143 -0.019 RESID 60 (S): C 176.840 176.840 175.980 0.860 RESID 60 (S): CA 61.722 61.722 61.174 0.548 RESID 60 (S): CB 62.815 62.815 63.305 -0.490 RESID 60 (S): H 8.647 8.647 8.686 -0.039 RESID 61 (Q): N 121.394 121.394 120.706 0.688 RESID 61 (Q): HA 4.131 4.131 4.200 -0.069 RESID 61 (Q): C 178.629 178.629 177.326 1.303 RESID 61 (Q): CA 58.753 58.753 57.953 0.800 RESID 61 (Q): CB 28.253 28.253 28.398 -0.144 RESID 61 (Q): H 8.453 8.453 7.978 0.475 RESID 62 (D): N 122.187 122.187 121.048 1.139 RESID 62 (D): HA 4.619 4.619 4.469 0.150 RESID 62 (D): C 178.318 178.318 178.231 0.087 RESID 62 (D): CA 57.462 57.462 57.917 -0.455 RESID 62 (D): CB 41.036 41.036 41.046 -0.010 RESID 62 (D): H 8.311 8.311 8.187 0.124 RESID 63 (K): N 120.325 120.325 118.164 2.161 RESID 63 (K): HA 4.009 4.009 4.139 -0.130 RESID 63 (K): C 178.765 178.765 178.957 -0.192 RESID 63 (K): CA 59.753 59.753 58.919 0.834 RESID 63 (K): CB 32.453 32.453 32.026 0.427 RESID 63 (K): H 7.923 7.923 7.632 0.291 RESID 64 (L): N 119.491 119.491 120.122 -0.631 RESID 64 (L): HA 4.226 4.226 4.128 0.098 RESID 64 (L): C 179.526 179.526 179.074 0.452 RESID 64 (L): CA 57.798 57.798 58.102 -0.304 RESID 64 (L): CB 41.775 41.775 41.675 0.100 RESID 64 (L): H 7.820 7.820 7.389 0.431 RESID 65 (W): N 120.674 120.674 121.458 -0.784 RESID 65 (W): HA 4.308 4.308 4.329 -0.021 RESID 65 (W): C 177.379 177.379 177.375 0.004 RESID 65 (W): CA 61.802 61.802 59.766 2.036 RESID 65 (W): CB 28.411 28.411 29.059 -0.648 RESID 65 (W): H 8.196 8.196 8.311 -0.115 RESID 66 (A): N 120.606 120.606 120.461 0.145 RESID 66 (A): HA 3.709 3.709 3.481 0.228 RESID 66 (A): C 180.376 180.376 179.328 1.048 RESID 66 (A): CA 55.564 55.564 54.815 0.749 RESID 66 (A): CB 17.654 17.654 17.832 -0.178 RESID 66 (A): H 8.305 8.305 7.569 0.736 RESID 67 (D): N 119.175 119.175 117.381 1.794 RESID 67 (D): HA 4.450 4.450 4.371 0.079 RESID 67 (D): C 178.757 178.757 177.902 0.855 RESID 67 (D): CA 57.492 57.492 56.627 0.865 RESID 67 (D): CB 40.154 40.154 40.834 -0.680 RESID 67 (D): H 7.945 7.945 7.805 0.140 RESID 68 (E): N 122.322 122.322 119.131 3.191 RESID 68 (E): HA 4.015 4.015 4.254 -0.239 RESID 68 (E): C 180.055 180.055 179.045 1.010 RESID 68 (E): CA 60.110 60.110 59.514 0.596 RESID 68 (E): CB 29.647 29.647 29.483 0.164 RESID 68 (E): H 8.168 8.168 7.956 0.212 RESID 69 (V): N 122.135 122.135 117.058 5.077 RESID 69 (V): HA 3.252 3.252 3.807 -0.555 RESID 69 (V): C 177.736 177.736 178.018 -0.282 RESID 69 (V): CA 66.539 66.539 65.659 0.880 RESID 69 (V): CB 31.242 31.242 31.094 0.148 RESID 69 (V): H 8.424 8.424 7.277 1.147 RESID 70 (R): N 121.373 121.373 120.013 1.360 RESID 70 (R): HA 3.692 3.692 4.079 -0.387 RESID 70 (R): C 179.117 179.117 179.087 0.030 RESID 70 (R): CA 60.165 60.165 58.719 1.446 RESID 70 (R): CB 29.654 29.654 29.781 -0.127 RESID 70 (R): H 7.916 7.916 7.392 0.524 RESID 71 (E): N 119.075 119.075 119.882 -0.807 RESID 71 (E): HA 4.063 4.063 4.086 -0.023 RESID 71 (E): C 179.119 179.119 179.332 -0.213 RESID 71 (E): CA 59.687 59.687 59.116 0.571 RESID 71 (E): CB 29.270 29.270 28.749 0.521 RESID 71 (E): H 8.031 8.031 8.461 -0.430 RESID 72 (L): N 120.503 120.503 119.907 0.596 RESID 72 (L): HA 4.057 4.057 4.181 -0.123 RESID 72 (L): C 178.734 178.734 178.819 -0.085 RESID 72 (L): CA 57.422 57.422 56.547 0.875 RESID 72 (L): CB 41.408 41.408 41.908 -0.500 RESID 72 (L): H 8.175 8.175 7.603 0.572 RESID 73 (S): N 115.243 115.243 115.241 0.002 RESID 73 (S): HA 3.824 3.824 4.093 -0.269 RESID 73 (S): C 175.697 175.697 176.237 -0.540 RESID 73 (S): CA 62.384 62.384 61.266 1.118 RESID 73 (S): CB 62.093 62.093 62.685 -0.592 RESID 73 (S): H 8.411 8.411 8.128 0.283 RESID 74 (Y): N 121.342 121.342 122.519 -1.177 RESID 74 (Y): HA 4.491 4.491 4.218 0.273 RESID 74 (Y): C 178.747 178.747 177.809 0.938 RESID 74 (Y): CA 60.435 60.435 60.741 -0.306 RESID 74 (Y): CB 37.507 37.507 38.496 -0.989 RESID 74 (Y): H 7.314 7.314 7.660 -0.346 RESID 75 (V): N 120.779 120.779 119.398 1.381 RESID 75 (V): HA 3.861 3.861 3.543 0.318 RESID 75 (V): C 179.788 179.788 177.960 1.828 RESID 75 (V): CA 66.048 66.048 66.131 -0.083 RESID 75 (V): CB 31.714 31.714 31.439 0.275 RESID 75 (V): H 7.740 7.740 7.746 -0.006 RESID 76 (I): N 120.598 120.598 118.498 2.100 RESID 76 (I): HA 3.700 3.700 3.708 -0.008 RESID 76 (I): C 177.066 177.066 177.904 -0.838 RESID 76 (I): CA 65.919 65.919 64.350 1.569 RESID 76 (I): CB 37.385 37.385 37.355 0.030 RESID 76 (I): H 8.584 8.584 7.362 1.222 RESID 77 (E): N 120.468 120.468 120.810 -0.342 RESID 77 (E): HA 3.649 3.649 3.873 -0.224 RESID 77 (E): C 177.502 177.502 178.335 -0.833 RESID 77 (E): CA 60.862 60.862 59.899 0.963 RESID 77 (E): CB 29.352 29.352 29.072 0.280 RESID 77 (E): H 8.445 8.445 7.779 0.666 RESID 78 (D): N 117.382 117.382 119.628 -2.246 RESID 78 (D): HA 4.391 4.391 4.335 0.056 RESID 78 (D): C 177.382 177.382 178.226 -0.844 RESID 78 (D): CA 57.495 57.495 56.979 0.516 RESID 78 (D): CB 41.935 41.935 40.037 1.898 RESID 78 (D): H 7.885 7.885 7.742 0.143 RESID 79 (A): N 120.171 120.171 121.785 -1.614 RESID 79 (A): HA 4.050 4.050 4.113 -0.063 RESID 79 (A): C 181.193 181.193 179.152 2.041 RESID 79 (A): CA 55.055 55.055 55.222 -0.167 RESID 79 (A): CB 18.420 18.420 18.273 0.147 RESID 79 (A): H 7.754 7.754 7.965 -0.211 RESID 80 (V): N 119.541 119.541 111.690 7.851 RESID 80 (V): HA 3.677 3.677 3.938 -0.261 RESID 80 (V): C 177.096 177.096 177.683 -0.587 RESID 80 (V): CA 67.084 67.084 64.195 2.889 RESID 80 (V): CB 31.443 31.443 31.786 -0.343 RESID 80 (V): H 8.635 8.635 7.312 1.323 RESID 81 (D): N 121.140 121.140 121.788 -0.648 RESID 81 (D): HA 4.469 4.469 4.435 0.034 RESID 81 (D): C 179.569 179.569 178.726 0.843 RESID 81 (D): CA 57.929 57.929 57.497 0.432 RESID 81 (D): CB 39.935 39.935 40.731 -0.796 RESID 81 (D): H 8.575 8.575 8.588 -0.013 RESID 82 (K): N 118.159 118.159 119.430 -1.271 RESID 82 (K): HA 4.021 4.021 4.028 -0.007 RESID 82 (K): C 178.890 178.890 178.945 -0.055 RESID 82 (K): CA 59.067 59.067 59.158 -0.091 RESID 82 (K): CB 32.587 32.587 32.209 0.379 RESID 82 (K): H 8.079 8.079 7.793 0.286 RESID 83 (F): N 120.900 120.900 119.722 1.178 RESID 83 (F): HA 4.276 4.276 4.375 -0.099 RESID 83 (F): C 177.269 177.269 176.675 0.594 RESID 83 (F): CA 60.943 60.943 60.338 0.605 RESID 83 (F): CB 39.747 39.747 39.480 0.267 RESID 83 (F): H 8.015 8.015 7.792 0.223 RESID 84 (L): N 118.209 118.209 119.006 -0.797 RESID 84 (L): HA 3.942 3.942 4.090 -0.148 RESID 84 (L): C 178.774 178.774 177.899 0.875 RESID 84 (L): CA 57.170 57.170 56.321 0.849 RESID 84 (L): CB 42.193 42.193 40.949 1.244 RESID 84 (L): H 8.338 8.338 7.807 0.531 RESID 85 (V): N 116.078 116.078 120.191 -4.113 RESID 85 (V): HA 3.991 3.991 3.755 0.236 RESID 85 (V): C 177.252 177.252 177.094 0.158 RESID 85 (V): CA 64.180 64.180 65.358 -1.178 RESID 85 (V): CB 31.890 31.890 31.372 0.518 RESID 85 (V): H 7.447 7.447 7.242 0.205 RESID 86 (R): N 120.842 120.842 117.564 3.278 RESID 86 (R): HA 4.227 4.227 4.098 0.129 RESID 86 (R): C 177.520 177.520 179.163 -1.643 RESID 86 (R): CA 57.059 57.059 58.363 -1.304 RESID 86 (R): CB 30.263 30.263 29.915 0.349 RESID 86 (R): H 7.598 7.598 7.378 0.220 RESID 87 (V): N 119.293 119.293 116.272 3.021 RESID 87 (V): HA 3.825 3.825 3.792 0.033 RESID 87 (V): C 176.121 176.121 177.397 -1.276 RESID 87 (V): CA 63.438 63.438 65.567 -2.129 RESID 87 (V): CB 31.772 31.772 31.172 0.600 RESID 87 (V): H 7.994 7.994 7.973 0.021 RESID 88 (H): N 120.016 120.016 117.083 2.933 RESID 88 (H): HA 4.637 4.637 4.534 0.103 RESID 88 (H): C 175.639 175.639 175.805 -0.166 RESID 88 (H): CA 56.351 56.351 55.786 0.565 RESID 88 (H): CB 29.681 29.681 30.101 -0.420 RESID 88 (H): H 7.969 7.969 8.064 -0.095 RESID 89 (G): N 109.587 109.587 108.827 0.760 RESID 89 (G): C 173.730 173.730 174.575 -0.845 RESID 89 (G): CA 45.169 45.169 45.703 -0.534 RESID 89 (G): H 8.083 8.083 8.096 -0.013 RESID 90 (V): N 118.224 118.224 121.226 -3.002 RESID 90 (V): HA 4.138 4.138 4.233 -0.095 RESID 90 (V): C 176.018 176.018 175.927 0.091 RESID 90 (V): CA 62.425 62.425 61.075 1.350 RESID 90 (V): CB 32.616 32.616 33.081 -0.465 RESID 90 (V): H 7.944 7.944 7.463 0.481 RESID 91 (E): N 124.313 124.313 126.971 -2.658 RESID 91 (E): HA 4.606 4.606 4.275 0.331 RESID 91 (E): CA 54.176 54.176 54.730 -0.554 RESID 91 (E): CB 29.760 29.760 28.820 0.940 RESID 91 (E): H 8.423 8.423 8.367 0.056 RESID 92 (P): HA 4.337 4.337 4.347 -0.010 RESID 92 (P): C 176.504 176.504 175.620 0.884 RESID 92 (P): CA 63.372 63.372 63.293 0.079 RESID 92 (P): CB 32.167 32.167 32.087 0.080 RESID 93 (D): N 120.275 120.275 122.861 -2.586 RESID 93 (D): HA 4.572 4.572 4.747 -0.175 RESID 93 (D): CA 53.970 53.970 53.668 0.302 RESID 93 (D): CB 41.515 41.515 44.688 -3.173 RESID 93 (D): H 8.286 8.286 7.999 0.287 RESID 94 (D): N 121.181 121.181 122.291 -1.110 RESID 94 (D): HA 4.565 4.565 4.620 -0.055 RESID 94 (D): C 176.474 176.474 177.345 -0.871 RESID 94 (D): CA 54.373 54.373 55.739 -1.366 RESID 94 (D): CB 41.225 41.225 41.691 -0.466 RESID 94 (D): H 8.259 8.259 8.628 -0.369 RESID 95 (N): N 118.728 118.728 119.609 -0.881 RESID 95 (N): HA 4.694 4.694 4.483 0.211 RESID 95 (N): C 176.272 176.272 177.493 -1.221 RESID 95 (N): CA 53.986 53.986 55.636 -1.650 RESID 95 (N): CB 38.729 38.729 37.811 0.918 RESID 95 (N): H 8.474 8.474 8.591 -0.117 RESID 96 (T): N 113.868 113.868 113.992 -0.124 RESID 96 (T): HA 4.220 4.220 4.049 0.171 RESID 96 (T): C 175.107 175.107 176.573 -1.466 RESID 96 (T): CA 63.200 63.200 64.734 -1.534 RESID 96 (T): CB 69.475 69.475 68.408 1.067 RESID 96 (T): H 8.263 8.263 8.180 0.083 RESID 97 (N): N 119.954 119.954 119.166 0.788 RESID 97 (N): HA 4.616 4.616 4.445 0.171 RESID 97 (N): C 176.275 176.275 176.428 -0.153 RESID 97 (N): CA 53.956 53.956 54.781 -0.825 RESID 97 (N): CB 38.692 38.692 38.791 -0.099 RESID 97 (N): H 8.431 8.431 8.087 0.344 RESID 98 (G): N 108.847 108.847 107.327 1.520 RESID 98 (G): C 175.533 175.533 175.044 0.489 RESID 98 (G): CA 46.011 46.011 46.069 -0.058 RESID 98 (G): H 8.338 8.338 8.138 0.200 RESID 99 (F): N 118.492 118.492 119.394 -0.902 RESID 99 (F): HA 4.248 4.248 4.126 0.122 RESID 99 (F): CA 60.959 60.959 60.051 0.908 RESID 99 (F): CB 38.159 38.159 39.344 -1.185 RESID 99 (F): H 8.370 8.370 8.426 -0.056 RESID 100 (K): N 120.987 120.987 118.800 2.187 RESID 100 (K): H 8.256 8.256 8.423 -0.167 RESID 101 (G): N 108.186 108.186 107.114 1.072 RESID 101 (G): C 177.075 177.075 175.673 1.402 RESID 101 (G): CA 46.902 46.902 46.029 0.873 RESID 101 (G): H 8.300 8.300 7.568 0.732 RESID 102 (L): N 121.439 121.439 123.242 -1.803 RESID 102 (L): HA 4.097 4.097 4.052 0.045 RESID 102 (L): C 179.836 179.836 177.952 1.884 RESID 102 (L): CA 57.358 57.358 56.992 0.366 RESID 102 (L): CB 41.770 41.770 41.850 -0.080 RESID 102 (L): H 7.777 7.777 7.300 0.477 RESID 103 (M): N 122.290 122.290 119.618 2.672 RESID 103 (M): HA 4.220 4.220 3.785 0.435 RESID 103 (M): C 177.739 177.739 177.888 -0.149 RESID 103 (M): CA 58.739 58.739 58.512 0.227 RESID 103 (M): CB 31.895 31.895 31.864 0.031 RESID 103 (M): H 8.409 8.409 7.886 0.523 RESID 104 (K): N 119.750 119.750 117.948 1.802 RESID 104 (K): HA 4.067 4.067 4.010 0.057 RESID 104 (K): C 179.301 179.301 179.386 -0.085 RESID 104 (K): CA 59.764 59.764 59.081 0.683 RESID 104 (K): CB 32.047 32.047 31.803 0.244 RESID 104 (K): H 7.916 7.916 7.877 0.039 RESID 105 (R): N 117.967 117.967 118.251 -0.284 RESID 105 (R): HA 4.026 4.026 4.107 -0.081 RESID 105 (R): C 178.777 178.777 178.254 0.523 RESID 105 (R): CA 59.364 59.364 59.217 0.147 RESID 105 (R): CB 30.997 30.997 30.442 0.555 RESID 105 (R): H 7.719 7.719 7.697 0.022 RESID 106 (T): N 117.211 117.211 111.856 5.355 RESID 106 (T): HA 4.301 4.301 4.323 -0.022 RESID 106 (T): C 176.254 176.254 176.806 -0.552 RESID 106 (T): CA 67.860 67.860 65.271 2.589 RESID 106 (T): CB 67.860 67.860 69.087 -1.227 RESID 106 (T): H 8.152 8.152 8.052 0.100 RESID 107 (T): N 117.939 117.939 118.149 -0.210 RESID 107 (T): HA 3.971 3.971 3.911 0.060 RESID 107 (T): C 176.780 176.780 176.045 0.735 RESID 107 (T): CA 66.822 66.822 67.244 -0.422 RESID 107 (T): CB 68.818 68.818 68.350 0.468 RESID 107 (T): H 8.651 8.651 8.450 0.201 RESID 108 (K): N 120.867 120.867 121.613 -0.746 RESID 108 (K): HA 4.022 4.022 4.031 -0.009 RESID 108 (K): C 179.045 179.045 178.544 0.501 RESID 108 (K): CA 59.834 59.834 58.989 0.845 RESID 108 (K): CB 32.473 32.473 32.112 0.361 RESID 108 (K): H 7.694 7.694 7.577 0.117 RESID 109 (L): N 119.472 119.472 118.684 0.788 RESID 109 (L): HA 4.321 4.321 4.238 0.083 RESID 109 (L): C 179.974 179.974 179.082 0.892 RESID 109 (L): CA 57.593 57.593 57.748 -0.155 RESID 109 (L): CB 41.860 41.860 42.356 -0.496 RESID 109 (L): H 7.559 7.559 7.832 -0.273 RESID 110 (L): N 121.832 121.832 120.776 1.056 RESID 110 (L): HA 4.191 4.191 3.918 0.273 RESID 110 (L): C 178.101 178.101 178.867 -0.766 RESID 110 (L): CA 57.892 57.892 58.346 -0.454 RESID 110 (L): CB 41.884 41.884 41.193 0.691 RESID 110 (L): H 8.567 8.567 7.667 0.900 RESID 111 (K): N 117.972 117.972 116.845 1.127 RESID 111 (K): HA 3.979 3.979 3.997 -0.018 RESID 111 (K): C 177.677 177.677 178.835 -1.158 RESID 111 (K): CA 58.785 58.785 58.589 0.196 RESID 111 (K): CB 32.209 32.209 31.764 0.445 RESID 111 (K): H 7.965 7.965 8.659 -0.694 RESID 112 (K): N 115.433 115.433 118.236 -2.803 RESID 112 (K): HA 4.110 4.110 4.100 0.010 RESID 112 (K): C 178.270 178.270 177.665 0.605 RESID 112 (K): CA 58.951 58.951 58.042 0.909 RESID 112 (K): CB 32.791 32.791 32.486 0.305 RESID 112 (K): H 7.334 7.334 7.554 -0.220 RESID 113 (V): N 114.861 114.861 119.401 -4.540 RESID 113 (V): HA 3.831 3.831 3.703 0.128 RESID 113 (V): C 176.999 176.999 177.262 -0.263 RESID 113 (V): CA 63.505 63.505 65.837 -2.332 RESID 113 (V): CB 32.287 32.287 32.463 -0.176 RESID 113 (V): H 7.298 7.298 7.525 -0.227 RESID 114 (V): N 121.457 121.457 117.473 3.984 RESID 114 (V): HA 3.722 3.722 3.764 -0.042 RESID 114 (V): C 177.737 177.737 177.545 0.192 RESID 114 (V): CA 65.224 65.224 66.062 -0.838 RESID 114 (V): CB 31.753 31.753 30.759 0.995 RESID 114 (V): H 7.855 7.855 8.563 -0.708 RESID 115 (D): N 120.804 120.804 119.529 1.275 RESID 115 (D): HA 4.455 4.455 4.448 0.007 RESID 115 (D): C 177.380 177.380 176.904 0.476 RESID 115 (D): CA 55.921 55.921 56.292 -0.371 RESID 115 (D): CB 40.372 40.372 40.830 -0.458 RESID 115 (D): H 8.311 8.311 8.129 0.182 RESID 116 (K): N 119.582 119.582 118.415 1.167 RESID 116 (K): HA 4.095 4.095 4.073 0.022 RESID 116 (K): C 177.077 177.077 177.783 -0.706 RESID 116 (K): CA 57.711 57.711 57.926 -0.215 RESID 116 (K): CB 33.488 33.488 33.482 0.006 RESID 116 (K): H 7.639 7.639 7.854 -0.215 RESID 117 (H): N 115.246 115.246 112.380 2.866 RESID 117 (H): HA 4.625 4.625 4.818 -0.193 RESID 117 (H): C 175.497 175.497 175.843 -0.346 RESID 117 (H): CA 56.175 56.175 56.389 -0.214 RESID 117 (H): CB 30.475 30.475 32.228 -1.753 RESID 117 (H): H 8.108 8.108 7.863 0.245 RESID 118 (G): N 109.944 109.944 108.659 1.285 RESID 118 (G): C 174.093 174.093 174.104 -0.011 RESID 118 (G): CA 46.064 46.064 44.932 1.132 RESID 118 (G): H 8.153 8.153 7.703 0.450 RESID 119 (I): N 118.468 118.468 122.703 -4.235 RESID 119 (I): HA 4.122 4.122 3.880 0.242 RESID 119 (I): C 174.777 174.777 175.884 -1.107 RESID 119 (I): CA 61.101 61.101 61.543 -0.442 RESID 119 (I): CB 38.631 38.631 36.511 2.120 RESID 119 (I): H 7.828 7.828 7.951 -0.123 N HA C CA CB H RESID 5 (A): 3.417 -0.360 -0.654 1.324 0.050 0.358 RESID 6 (G): -1.918 ----- -0.564 -1.030 ----- 0.066 RESID 7 (A): -0.693 0.182 -0.406 -1.289 0.531 0.081 RESID 8 (I): -1.147 0.090 -1.263 -1.625 -1.296 0.032 RESID 9 (A): -0.913 -0.099 1.425 0.391 0.014 0.193 RESID 10 (K): -4.419 0.044 -0.005 -0.630 0.153 -0.281 RESID 11 (L): 1.205 -0.097 -0.131 0.341 1.236 0.454 RESID 12 (I): -2.740 -0.218 ----- 1.418 1.717 -0.158 RESID 13 (P): ----- 0.120 0.107 -0.143 -0.220 ----- RESID 14 (K): -0.893 0.095 -0.082 -0.270 0.804 -0.682 RESID 15 (L): 0.752 -0.334 -0.480 0.854 -0.247 0.568 RESID 16 (G): -4.016 ----- 1.265 0.343 ----- 0.051 RESID 17 (E): 0.036 0.042 0.358 -0.215 -0.511 -0.062 RESID 18 (L): 0.335 0.031 -0.368 0.289 0.216 -0.490 RESID 19 (L): -3.216 -0.090 0.113 -0.269 -0.096 -0.147 RESID 20 (V): -5.276 0.452 0.036 -2.126 0.171 0.142 RESID 21 (G): 1.072 ----- -0.495 -0.045 ----- 0.133 RESID 22 (E): -4.163 -0.148 0.447 -0.372 -0.278 0.145 RESID 23 (Y): 2.273 -0.692 1.318 0.393 -1.037 -0.382 RESID 24 (K): -2.163 -0.121 0.731 0.502 0.151 0.048 RESID 25 (L): 1.623 -0.162 1.436 1.256 -1.001 0.674 RESID 26 (H): 4.146 -0.104 0.388 1.401 0.693 0.288 RESID 27 (K): 3.318 -0.407 0.255 0.767 -0.086 0.268 RESID 28 (G): 5.323 ----- 0.368 0.291 ----- 1.264 RESID 29 (V): 0.329 0.133 -0.428 0.383 -0.035 0.205 RESID 30 (K): -0.067 -0.092 -0.632 2.060 1.198 0.770 RESID 31 (K): 0.194 0.138 -0.725 -0.271 -0.031 0.267 RESID 32 (N): -0.959 -0.034 0.892 0.907 0.129 -0.129 RESID 33 (I): 0.289 -0.410 -0.442 2.377 0.690 1.008 RESID 34 (E): 0.875 -0.100 0.998 0.637 1.010 0.673 RESID 35 (D): -0.267 -0.039 0.037 0.446 -0.719 0.546 RESID 36 (L): 2.020 -0.277 -1.561 -0.304 -0.177 0.600 RESID 37 (L): 0.875 -0.219 -0.028 1.063 0.650 0.668 RESID 38 (K): -1.775 0.045 0.955 0.037 -0.018 -0.327 RESID 39 (E): 0.463 0.113 0.535 0.069 0.179 -0.349 RESID 40 (L): -2.563 -0.119 0.690 0.314 0.570 0.805 RESID 41 (K): 1.048 -0.041 1.389 1.014 -0.083 -0.097 RESID 42 (T): 7.405 -0.054 -0.323 0.930 -0.430 0.225 RESID 43 (M): 1.051 -0.122 -0.621 0.196 1.120 0.960 RESID 44 (N): -0.105 0.077 -1.140 0.489 0.450 0.636 RESID 45 (A): -2.042 -0.134 0.642 0.922 -0.720 -0.351 RESID 46 (A): -2.263 0.031 0.127 -0.017 -0.123 0.183 RESID 47 (L): 4.224 0.244 2.441 0.232 0.440 0.939 RESID 48 (I): 2.566 -0.065 0.016 1.724 1.256 0.675 RESID 49 (K): -0.372 -0.078 0.817 -0.188 -0.637 -0.095 RESID 50 (I): 5.255 -0.306 0.968 1.300 0.029 -0.206 RESID 51 (G): 1.092 ----- -0.353 0.625 ----- 0.398 RESID 52 (E): -1.228 0.051 -0.555 -0.637 0.002 -0.029 RESID 53 (V): 3.901 0.210 ----- 0.427 2.058 0.062 RESID 54 (P): ----- -0.135 ----- 0.061 0.514 ----- RESID 55 (P): ----- -0.146 1.448 1.150 -0.110 ----- RESID 56 (D): -2.619 -0.046 -0.753 -0.518 -1.266 0.025 RESID 57 (Q): 1.423 -0.004 -0.487 -0.589 -0.666 0.675 RESID 58 (L): -0.663 0.306 0.240 -0.886 2.338 -0.233 RESID 59 (D): -1.762 -0.255 0.180 0.440 -1.509 1.167 RESID 60 (S): 0.974 -0.019 0.860 0.548 -0.490 -0.039 RESID 61 (Q): 0.688 -0.069 1.303 0.800 -0.144 0.475 RESID 62 (D): 1.139 0.150 0.087 -0.455 -0.010 0.124 RESID 63 (K): 2.161 -0.130 -0.192 0.834 0.427 0.291 RESID 64 (L): -0.631 0.098 0.452 -0.304 0.100 0.431 RESID 65 (W): -0.784 -0.021 0.004 2.036 -0.648 -0.115 RESID 66 (A): 0.145 0.228 1.048 0.749 -0.178 0.736 RESID 67 (D): 1.794 0.079 0.855 0.865 -0.680 0.140 RESID 68 (E): 3.191 -0.239 1.010 0.596 0.164 0.212 RESID 69 (V): 5.077 -0.555 -0.282 0.880 0.148 1.147 RESID 70 (R): 1.360 -0.387 0.030 1.446 -0.127 0.524 RESID 71 (E): -0.807 -0.023 -0.213 0.571 0.521 -0.430 RESID 72 (L): 0.596 -0.123 -0.085 0.875 -0.500 0.572 RESID 73 (S): 0.002 -0.269 -0.540 1.118 -0.592 0.283 RESID 74 (Y): -1.177 0.273 0.938 -0.306 -0.989 -0.346 RESID 75 (V): 1.381 0.318 1.828 -0.083 0.275 -0.006 RESID 76 (I): 2.100 -0.008 -0.838 1.569 0.030 1.222 RESID 77 (E): -0.342 -0.224 -0.833 0.963 0.280 0.666 RESID 78 (D): -2.246 0.056 -0.844 0.516 1.898 0.143 RESID 79 (A): -1.614 -0.063 2.041 -0.167 0.147 -0.211 RESID 80 (V): 7.851 -0.261 -0.587 2.889 -0.343 1.323 RESID 81 (D): -0.648 0.034 0.843 0.432 -0.796 -0.013 RESID 82 (K): -1.271 -0.007 -0.055 -0.091 0.379 0.286 RESID 83 (F): 1.178 -0.099 0.594 0.605 0.267 0.223 RESID 84 (L): -0.797 -0.148 0.875 0.849 1.244 0.531 RESID 85 (V): -4.113 0.236 0.158 -1.178 0.518 0.205 RESID 86 (R): 3.278 0.129 -1.643 -1.304 0.349 0.220 RESID 87 (V): 3.021 0.033 -1.276 -2.129 0.600 0.021 RESID 88 (H): 2.933 0.103 -0.166 0.565 -0.420 -0.095 RESID 89 (G): 0.760 ----- -0.845 -0.534 ----- -0.013 RESID 90 (V): -3.002 -0.095 0.091 1.350 -0.465 0.481 RESID 91 (E): -2.658 0.331 ----- -0.554 0.940 0.056 RESID 92 (P): ----- -0.010 0.884 0.079 0.080 ----- RESID 93 (D): -2.586 -0.175 ----- 0.302 -3.173 0.287 RESID 94 (D): -1.110 -0.055 -0.871 -1.366 -0.466 -0.369 RESID 95 (N): -0.881 0.211 -1.221 -1.650 0.918 -0.117 RESID 96 (T): -0.124 0.171 -1.466 -1.534 1.067 0.083 RESID 97 (N): 0.788 0.171 -0.153 -0.825 -0.099 0.344 RESID 98 (G): 1.520 ----- 0.489 -0.058 ----- 0.200 RESID 99 (F): -0.902 0.122 ----- 0.908 -1.185 -0.056 RESID 100 (K): 2.187 ----- ----- ----- ----- -0.167 RESID 101 (G): 1.072 ----- 1.402 0.873 ----- 0.732 RESID 102 (L): -1.803 0.045 1.884 0.366 -0.080 0.477 RESID 103 (M): 2.672 0.435 -0.149 0.227 0.031 0.523 RESID 104 (K): 1.802 0.057 -0.085 0.683 0.244 0.039 RESID 105 (R): -0.284 -0.081 0.523 0.147 0.555 0.022 RESID 106 (T): 5.355 -0.022 -0.552 2.589 -1.227 0.100 RESID 107 (T): -0.210 0.060 0.735 -0.422 0.468 0.201 RESID 108 (K): -0.746 -0.009 0.501 0.845 0.361 0.117 RESID 109 (L): 0.788 0.083 0.892 -0.155 -0.496 -0.273 RESID 110 (L): 1.056 0.273 -0.766 -0.454 0.691 0.900 RESID 111 (K): 1.127 -0.018 -1.158 0.196 0.445 -0.694 RESID 112 (K): -2.803 0.010 0.605 0.909 0.305 -0.220 RESID 113 (V): -4.540 0.128 -0.263 -2.332 -0.176 -0.227 RESID 114 (V): 3.984 -0.042 0.192 -0.838 0.995 -0.708 RESID 115 (D): 1.275 0.007 0.476 -0.371 -0.458 0.182 RESID 116 (K): 1.167 0.022 -0.706 -0.215 0.006 -0.215 RESID 117 (H): 2.866 -0.193 -0.346 -0.214 -1.753 0.245 RESID 118 (G): 1.285 ----- -0.011 1.132 ----- 0.450 RESID 119 (I): -4.235 0.242 -1.107 -0.442 2.120 -0.123 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 111 Average Difference: -0.329 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 124 Average Difference: -0.006 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 109 Average Difference: -0.111 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 115 Average Difference: -0.241 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 106 Average Difference: -0.078 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 111 Average Difference: -0.207 +/- 0.428 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (N): HA 4.749 4.749 4.584 0.165 RESID 4 (N): C 175.260 175.260 175.478 -0.218 RESID 4 (N): CA 53.831 53.831 54.460 -0.629 RESID 4 (N): CB 38.681 38.681 38.213 0.468 RESID 5 (A): N 123.648 123.648 121.196 2.452 RESID 5 (A): HA 4.290 4.290 4.682 -0.392 RESID 5 (A): C 178.256 178.256 178.471 -0.215 RESID 5 (A): CA 53.081 53.081 51.337 1.744 RESID 5 (A): CB 19.025 19.025 19.453 -0.428 RESID 5 (A): H 8.520 8.520 7.700 0.820 RESID 6 (G): N 107.044 107.044 107.948 -0.904 RESID 6 (G): C 174.961 174.961 175.272 -0.311 RESID 6 (G): CA 45.830 45.830 47.207 -1.377 RESID 6 (G): H 8.350 8.350 7.968 0.382 RESID 7 (A): N 123.366 123.366 123.211 0.155 RESID 7 (A): HA 4.216 4.216 4.221 -0.005 RESID 7 (A): C 179.006 179.006 178.782 0.224 RESID 7 (A): CA 53.703 53.703 54.315 -0.612 RESID 7 (A): CB 18.844 18.844 18.506 0.338 RESID 7 (A): H 8.078 8.078 8.151 -0.073 RESID 8 (I): N 117.376 117.376 118.594 -1.218 RESID 8 (I): HA 3.780 3.780 3.767 0.013 RESID 8 (I): C 177.032 177.032 178.153 -1.121 RESID 8 (I): CA 63.158 63.158 64.079 -0.921 RESID 8 (I): CB 36.289 36.289 38.119 -1.830 RESID 8 (I): H 7.943 7.943 7.389 0.554 RESID 9 (A): N 121.414 121.414 122.866 -1.452 RESID 9 (A): HA 3.933 3.933 4.073 -0.140 RESID 9 (A): C 180.515 180.515 179.227 1.288 RESID 9 (A): CA 55.098 55.098 54.741 0.357 RESID 9 (A): CB 18.161 18.161 18.209 -0.048 RESID 9 (A): H 8.062 8.062 7.928 0.134 RESID 10 (K): N 114.594 114.594 118.681 -4.087 RESID 10 (K): HA 4.164 4.164 4.107 0.057 RESID 10 (K): C 178.099 178.099 178.089 0.010 RESID 10 (K): CA 57.840 57.840 58.539 -0.699 RESID 10 (K): CB 32.469 32.469 32.169 0.300 RESID 10 (K): H 7.554 7.554 7.762 -0.208 RESID 11 (L): N 119.662 119.662 118.965 0.697 RESID 11 (L): HA 4.078 4.078 4.131 -0.053 RESID 11 (L): C 177.930 177.930 178.093 -0.163 RESID 11 (L): CA 56.556 56.556 56.200 0.356 RESID 11 (L): CB 43.088 43.088 41.710 1.378 RESID 11 (L): H 7.814 7.814 7.219 0.595 RESID 12 (I): N 117.945 117.945 120.380 -2.435 RESID 12 (I): HA 3.692 3.692 3.884 -0.192 RESID 12 (I): CA 67.629 67.629 66.083 1.546 RESID 12 (I): CB 36.410 36.410 34.724 1.686 RESID 12 (I): H 7.426 7.426 7.568 -0.142 RESID 13 (P): HA 4.403 4.403 4.271 0.132 RESID 13 (P): C 179.030 179.030 178.604 0.426 RESID 13 (P): CA 65.244 65.244 65.209 0.035 RESID 13 (P): CB 30.809 30.809 31.075 -0.266 RESID 14 (K): N 117.855 117.855 117.364 0.491 RESID 14 (K): HA 4.145 4.145 4.038 0.107 RESID 14 (K): C 178.565 178.565 177.967 0.598 RESID 14 (K): CA 59.433 59.433 59.059 0.374 RESID 14 (K): CB 32.925 32.925 32.054 0.871 RESID 14 (K): H 6.685 6.685 7.417 -0.732 RESID 15 (L): N 118.008 118.008 117.271 0.737 RESID 15 (L): HA 4.003 4.003 4.368 -0.365 RESID 15 (L): C 178.662 178.662 178.674 -0.012 RESID 15 (L): CA 57.712 57.712 56.431 1.281 RESID 15 (L): CB 41.999 41.999 42.490 -0.491 RESID 15 (L): H 8.148 8.148 7.429 0.719 RESID 16 (G): N 103.895 103.895 108.199 -4.304 RESID 16 (G): C 176.838 176.838 175.407 1.431 RESID 16 (G): CA 47.365 47.365 47.067 0.298 RESID 16 (G): H 8.104 8.104 7.714 0.390 RESID 17 (E): N 121.655 121.655 121.252 0.403 RESID 17 (E): HA 4.133 4.133 4.052 0.081 RESID 17 (E): C 179.007 179.007 177.974 1.033 RESID 17 (E): CA 58.811 58.811 59.118 -0.307 RESID 17 (E): CB 29.133 29.133 29.580 -0.447 RESID 17 (E): H 7.817 7.817 7.587 0.230 RESID 18 (L): N 117.834 117.834 115.795 2.039 RESID 18 (L): HA 4.118 4.118 4.291 -0.173 RESID 18 (L): C 177.658 177.658 177.659 -0.001 RESID 18 (L): CA 57.029 57.029 55.375 1.654 RESID 18 (L): CB 41.670 41.670 41.768 -0.098 RESID 18 (L): H 7.389 7.389 7.774 -0.385 RESID 19 (L): N 113.694 113.694 117.332 -3.638 RESID 19 (L): HA 4.162 4.162 4.292 -0.130 RESID 19 (L): C 178.123 178.123 178.237 -0.114 RESID 19 (L): CA 55.852 55.852 55.777 0.075 RESID 19 (L): CB 42.220 42.220 42.435 -0.215 RESID 19 (L): H 7.269 7.269 7.389 -0.120 RESID 20 (V): N 112.778 112.778 113.201 -0.423 RESID 20 (V): HA 4.443 4.443 4.088 0.355 RESID 20 (V): C 177.021 177.021 177.151 -0.130 RESID 20 (V): CA 61.855 61.855 63.764 -1.909 RESID 20 (V): CB 32.778 32.778 32.187 0.591 RESID 20 (V): H 7.356 7.356 7.960 -0.604 RESID 21 (G): N 108.962 108.962 107.622 1.340 RESID 21 (G): C 173.813 173.813 174.572 -0.759 RESID 21 (G): CA 45.046 45.046 44.935 0.111 RESID 21 (G): H 7.925 7.925 8.096 -0.171 RESID 22 (E): N 120.607 120.607 123.968 -3.361 RESID 22 (E): HA 4.278 4.278 4.339 -0.061 RESID 22 (E): C 175.869 175.869 175.576 0.293 RESID 22 (E): CA 56.030 56.030 56.462 -0.432 RESID 22 (E): CB 28.681 28.681 28.493 0.188 RESID 22 (E): H 8.300 8.300 8.518 -0.218 RESID 23 (Y): N 120.738 120.738 119.304 1.434 RESID 23 (Y): HA 4.557 4.557 5.023 -0.466 RESID 23 (Y): C 175.264 175.264 174.078 1.186 RESID 23 (Y): CA 57.561 57.561 56.836 0.725 RESID 23 (Y): CB 39.246 39.246 39.908 -0.663 RESID 23 (Y): H 7.756 7.756 7.896 -0.140 RESID 24 (K): N 122.095 122.095 122.493 -0.398 RESID 24 (K): HA 4.183 4.183 4.510 -0.327 RESID 24 (K): C 175.742 175.742 174.446 1.296 RESID 24 (K): CA 56.118 56.118 55.761 0.357 RESID 24 (K): CB 30.719 30.719 30.819 -0.100 RESID 24 (K): H 8.692 8.692 8.800 -0.108 RESID 25 (L): N 121.123 121.123 120.209 0.914 RESID 25 (L): HA 4.492 4.492 4.522 -0.030 RESID 25 (L): C 177.487 177.487 175.656 1.831 RESID 25 (L): CA 54.334 54.334 53.344 0.990 RESID 25 (L): CB 43.758 43.758 45.021 -1.263 RESID 25 (L): H 8.088 8.088 7.705 0.383 RESID 26 (H): N 122.993 122.993 118.556 4.437 RESID 26 (H): HA 4.501 4.501 4.726 -0.225 RESID 26 (H): C 176.716 176.716 176.376 0.340 RESID 26 (H): CA 57.197 57.197 55.904 1.293 RESID 26 (H): CB 31.357 31.357 30.958 0.399 RESID 26 (H): H 8.882 8.882 8.482 0.400 RESID 27 (K): N 124.894 124.894 119.501 5.393 RESID 27 (K): HA 3.948 3.948 4.343 -0.395 RESID 27 (K): C 178.873 178.873 178.479 0.394 RESID 27 (K): CA 60.011 60.011 59.021 0.990 RESID 27 (K): CB 32.442 32.442 32.473 -0.031 RESID 27 (K): H 8.699 8.699 8.622 0.077 RESID 28 (G): N 111.258 111.258 106.472 4.786 RESID 28 (G): C 176.131 176.131 175.410 0.721 RESID 28 (G): CA 46.490 46.490 46.150 0.340 RESID 28 (G): H 9.814 9.814 8.638 1.176 RESID 29 (V): N 122.719 122.719 122.279 0.440 RESID 29 (V): HA 3.892 3.892 3.709 0.183 RESID 29 (V): C 177.628 177.628 177.925 -0.297 RESID 29 (V): CA 65.520 65.520 64.885 0.635 RESID 29 (V): CB 31.742 31.742 31.682 0.060 RESID 29 (V): H 7.431 7.431 7.155 0.276 RESID 30 (K): N 119.791 119.791 119.890 -0.099 RESID 30 (K): HA 3.635 3.635 3.685 -0.050 RESID 30 (K): C 177.666 177.666 178.038 -0.372 RESID 30 (K): CA 61.024 61.024 59.451 1.573 RESID 30 (K): CB 32.405 32.405 31.151 1.254 RESID 30 (K): H 8.255 8.255 7.626 0.629 RESID 31 (K): N 117.918 117.918 118.238 -0.320 RESID 31 (K): HA 4.116 4.116 3.916 0.200 RESID 31 (K): C 177.784 177.784 178.570 -0.786 RESID 31 (K): CA 58.703 58.703 59.532 -0.829 RESID 31 (K): CB 31.845 31.845 32.001 -0.156 RESID 31 (K): H 7.689 7.689 7.581 0.108 RESID 32 (N): N 116.347 116.347 116.671 -0.324 RESID 32 (N): HA 4.520 4.520 4.308 0.212 RESID 32 (N): C 177.764 177.764 176.714 1.050 RESID 32 (N): CA 56.315 56.315 55.354 0.961 RESID 32 (N): CB 38.632 38.632 38.323 0.309 RESID 32 (N): H 7.556 7.556 7.783 -0.227 RESID 33 (I): N 120.592 120.592 120.003 0.589 RESID 33 (I): HA 3.282 3.282 3.765 -0.483 RESID 33 (I): C 177.074 177.074 177.581 -0.507 RESID 33 (I): CA 65.888 65.888 63.328 2.559 RESID 33 (I): CB 37.178 37.178 37.088 0.090 RESID 33 (I): H 8.236 8.236 7.647 0.589 RESID 34 (E): N 120.595 120.595 119.572 1.023 RESID 34 (E): HA 3.788 3.788 3.830 -0.042 RESID 34 (E): C 179.739 179.739 178.467 1.272 RESID 34 (E): CA 60.239 60.239 59.616 0.623 RESID 34 (E): CB 29.845 29.845 28.976 0.869 RESID 34 (E): H 8.551 8.551 8.384 0.167 RESID 35 (D): N 120.600 120.600 120.979 -0.379 RESID 35 (D): HA 4.412 4.412 4.464 -0.052 RESID 35 (D): C 178.681 178.681 178.521 0.160 RESID 35 (D): CA 57.462 57.462 57.142 0.320 RESID 35 (D): CB 39.750 39.750 40.340 -0.590 RESID 35 (D): H 8.670 8.670 7.712 0.958 RESID 36 (L): N 123.004 123.004 121.589 1.415 RESID 36 (L): HA 4.095 4.095 4.179 -0.084 RESID 36 (L): C 178.035 178.035 178.870 -0.835 RESID 36 (L): CA 58.028 58.028 57.674 0.354 RESID 36 (L): CB 41.876 41.876 42.033 -0.157 RESID 36 (L): H 8.166 8.166 7.415 0.751 RESID 37 (L): N 120.178 120.178 119.486 0.692 RESID 37 (L): HA 3.856 3.856 3.960 -0.104 RESID 37 (L): C 178.128 178.128 178.438 -0.310 RESID 37 (L): CA 58.675 58.675 58.208 0.467 RESID 37 (L): CB 42.155 42.155 41.426 0.729 RESID 37 (L): H 8.736 8.736 8.066 0.670 RESID 38 (K): N 118.110 118.110 119.415 -1.305 RESID 38 (K): HA 3.933 3.933 3.936 -0.003 RESID 38 (K): C 179.533 179.533 178.964 0.569 RESID 38 (K): CA 60.273 60.273 59.778 0.495 RESID 38 (K): CB 32.277 32.277 32.192 0.085 RESID 38 (K): H 7.770 7.770 7.578 0.192 RESID 39 (E): N 119.265 119.265 119.571 -0.306 RESID 39 (E): HA 4.302 4.302 4.090 0.212 RESID 39 (E): C 179.720 179.720 179.173 0.547 RESID 39 (E): CA 58.758 58.758 59.175 -0.417 RESID 39 (E): CB 29.590 29.590 29.632 -0.042 RESID 39 (E): H 7.709 7.709 7.794 -0.085 RESID 40 (L): N 119.007 119.007 119.914 -0.907 RESID 40 (L): HA 4.050 4.050 4.111 -0.061 RESID 40 (L): C 179.690 179.690 178.638 1.052 RESID 40 (L): CA 57.651 57.651 57.358 0.292 RESID 40 (L): CB 41.685 41.685 40.935 0.750 RESID 40 (L): H 8.851 8.851 8.600 0.251 RESID 41 (K): N 120.500 120.500 118.774 1.726 RESID 41 (K): HA 3.952 3.952 4.022 -0.070 RESID 41 (K): C 180.223 180.223 178.714 1.509 RESID 41 (K): CA 60.891 60.891 59.732 1.159 RESID 41 (K): CB 32.067 32.067 32.005 0.062 RESID 41 (K): H 8.482 8.482 8.133 0.349 RESID 42 (T): N 119.555 119.555 111.725 7.830 RESID 42 (T): HA 4.000 4.000 4.166 -0.166 RESID 42 (T): C 176.633 176.633 176.575 0.058 RESID 42 (T): CA 66.574 66.574 65.370 1.204 RESID 42 (T): CB 67.924 67.924 68.537 -0.613 RESID 42 (T): H 7.863 7.863 7.537 0.326 RESID 43 (M): N 122.839 122.839 121.678 1.161 RESID 43 (M): HA 4.022 4.022 4.385 -0.363 RESID 43 (M): C 177.290 177.290 178.125 -0.835 RESID 43 (M): CA 59.731 59.731 58.458 1.273 RESID 43 (M): CB 33.610 33.610 31.845 1.765 RESID 43 (M): H 8.714 8.714 7.411 1.303 RESID 44 (N): N 118.049 118.049 118.159 -0.110 RESID 44 (N): HA 4.374 4.374 4.362 0.012 RESID 44 (N): C 176.297 176.297 177.467 -1.170 RESID 44 (N): CA 56.894 56.894 56.696 0.199 RESID 44 (N): CB 39.406 39.406 38.934 0.472 RESID 44 (N): H 8.988 8.988 8.201 0.787 RESID 45 (A): N 119.260 119.260 121.511 -2.251 RESID 45 (A): HA 4.066 4.066 4.224 -0.158 RESID 45 (A): C 180.476 180.476 179.215 1.261 RESID 45 (A): CA 55.268 55.268 54.441 0.827 RESID 45 (A): CB 17.688 17.688 18.362 -0.674 RESID 45 (A): H 7.675 7.675 7.586 0.089 RESID 46 (A): N 121.126 121.126 123.257 -2.131 RESID 46 (A): HA 4.116 4.116 4.215 -0.099 RESID 46 (A): C 179.314 179.314 179.311 0.003 RESID 46 (A): CA 54.986 54.986 54.955 0.031 RESID 46 (A): CB 18.222 18.222 18.875 -0.653 RESID 46 (A): H 7.872 7.872 7.890 -0.018 RESID 47 (L): N 119.328 119.328 116.567 2.761 RESID 47 (L): HA 4.191 4.191 4.227 -0.036 RESID 47 (L): C 180.403 180.403 178.378 2.025 RESID 47 (L): CA 58.046 58.046 58.203 -0.157 RESID 47 (L): CB 41.950 41.950 41.647 0.303 RESID 47 (L): H 8.529 8.529 8.174 0.355 RESID 48 (I): N 121.653 121.653 116.750 4.903 RESID 48 (I): HA 3.702 3.702 3.870 -0.168 RESID 48 (I): C 178.730 178.730 177.864 0.866 RESID 48 (I): CA 64.910 64.910 62.798 2.111 RESID 48 (I): CB 37.912 37.912 36.866 1.046 RESID 48 (I): H 8.386 8.386 7.305 1.081 RESID 49 (K): N 119.896 119.896 118.701 1.195 RESID 49 (K): HA 4.043 4.043 4.225 -0.182 RESID 49 (K): C 179.999 179.999 179.296 0.703 RESID 49 (K): CA 59.057 59.057 58.777 0.280 RESID 49 (K): CB 31.961 31.961 32.718 -0.757 RESID 49 (K): H 7.456 7.456 7.522 -0.066 RESID 50 (I): N 119.964 119.964 116.076 3.888 RESID 50 (I): HA 3.736 3.736 4.007 -0.271 RESID 50 (I): C 177.960 177.960 177.750 0.210 RESID 50 (I): CA 64.349 64.349 63.808 0.541 RESID 50 (I): CB 38.132 38.132 37.379 0.753 RESID 50 (I): H 8.154 8.154 8.597 -0.443 RESID 51 (G): N 106.709 106.709 107.800 -1.091 RESID 51 (G): C 174.461 174.461 175.118 -0.657 RESID 51 (G): CA 45.909 45.909 46.054 -0.145 RESID 51 (G): H 7.932 7.932 7.731 0.201 RESID 52 (E): N 118.736 118.736 119.725 -0.989 RESID 52 (E): HA 4.320 4.320 4.439 -0.118 RESID 52 (E): C 176.789 176.789 175.605 1.184 RESID 52 (E): CA 56.274 56.274 55.750 0.524 RESID 52 (E): CB 30.112 30.112 29.842 0.270 RESID 52 (E): H 7.597 7.597 7.562 0.035 RESID 53 (V): N 122.982 122.982 120.247 2.735 RESID 53 (V): HA 4.261 4.261 4.463 -0.202 RESID 53 (V): CA 60.385 60.385 58.795 1.590 RESID 53 (V): CB 32.822 32.822 33.194 -0.372 RESID 53 (V): H 7.511 7.511 7.475 0.036 RESID 54 (P): HA 4.645 4.645 4.795 -0.150 RESID 54 (P): CA 61.578 61.578 61.575 0.003 RESID 54 (P): CB 31.535 31.535 31.236 0.299 RESID 55 (P): HA 4.191 4.191 4.289 -0.098 RESID 55 (P): C 178.258 178.258 178.417 -0.159 RESID 55 (P): CA 65.428 65.428 65.097 0.331 RESID 55 (P): CB 31.846 31.846 31.835 0.011 RESID 56 (D): N 114.117 114.117 118.331 -4.214 RESID 56 (D): HA 4.491 4.491 4.411 0.080 RESID 56 (D): C 176.696 176.696 176.915 -0.219 RESID 56 (D): CA 55.138 55.138 56.108 -0.971 RESID 56 (D): CB 39.726 39.726 40.486 -0.760 RESID 56 (D): H 8.489 8.489 8.502 -0.013 RESID 57 (Q): N 117.641 117.641 117.364 0.277 RESID 57 (Q): HA 4.374 4.374 4.364 0.010 RESID 57 (Q): C 175.765 175.765 175.300 0.465 RESID 57 (Q): CA 55.290 55.290 54.751 0.539 RESID 57 (Q): CB 29.646 29.646 28.780 0.866 RESID 57 (Q): H 8.206 8.206 7.778 0.428 RESID 58 (L): N 122.141 122.141 120.198 1.943 RESID 58 (L): HA 4.450 4.450 4.653 -0.203 RESID 58 (L): C 176.849 176.849 175.857 0.992 RESID 58 (L): CA 54.995 54.995 53.435 1.560 RESID 58 (L): CB 43.231 43.231 45.464 -2.233 RESID 58 (L): H 7.152 7.152 7.593 -0.441 RESID 59 (D): N 125.643 125.643 119.248 6.395 RESID 59 (D): HA 4.719 4.719 4.805 -0.086 RESID 59 (D): C 177.249 177.249 177.434 -0.185 RESID 59 (D): CA 53.403 53.403 53.451 -0.048 RESID 59 (D): CB 42.232 42.232 43.148 -0.916 RESID 59 (D): H 9.312 9.312 8.833 0.479 RESID 60 (S): N 116.550 116.550 116.016 0.534 RESID 60 (S): HA 4.124 4.124 4.223 -0.099 RESID 60 (S): C 176.840 176.840 175.880 0.960 RESID 60 (S): CA 61.722 61.722 61.561 0.161 RESID 60 (S): CB 62.815 62.815 63.183 -0.368 RESID 60 (S): H 8.647 8.647 8.551 0.096 RESID 61 (Q): N 121.394 121.394 119.888 1.506 RESID 61 (Q): HA 4.131 4.131 4.356 -0.225 RESID 61 (Q): C 178.629 178.629 177.483 1.146 RESID 61 (Q): CA 58.753 58.753 57.900 0.853 RESID 61 (Q): CB 28.253 28.253 28.924 -0.671 RESID 61 (Q): H 8.453 8.453 7.949 0.504 RESID 62 (D): N 122.187 122.187 119.123 3.064 RESID 62 (D): HA 4.619 4.619 4.427 0.192 RESID 62 (D): C 178.318 178.318 177.844 0.474 RESID 62 (D): CA 57.462 57.462 57.330 0.132 RESID 62 (D): CB 41.036 41.036 39.990 1.046 RESID 62 (D): H 8.311 8.311 8.624 -0.313 RESID 63 (K): N 120.325 120.325 118.038 2.287 RESID 63 (K): HA 4.009 4.009 4.255 -0.246 RESID 63 (K): C 178.765 178.765 178.559 0.206 RESID 63 (K): CA 59.753 59.753 58.777 0.976 RESID 63 (K): CB 32.453 32.453 32.195 0.258 RESID 63 (K): H 7.923 7.923 7.588 0.335 RESID 64 (L): N 119.491 119.491 120.219 -0.728 RESID 64 (L): HA 4.226 4.226 4.194 0.032 RESID 64 (L): C 179.526 179.526 178.576 0.950 RESID 64 (L): CA 57.798 57.798 57.141 0.657 RESID 64 (L): CB 41.775 41.775 40.801 0.974 RESID 64 (L): H 7.820 7.820 7.891 -0.071 RESID 65 (W): N 120.674 120.674 121.923 -1.249 RESID 65 (W): HA 4.308 4.308 4.153 0.155 RESID 65 (W): C 177.379 177.379 177.265 0.114 RESID 65 (W): CA 61.802 61.802 61.730 0.072 RESID 65 (W): CB 28.411 28.411 28.998 -0.587 RESID 65 (W): H 8.196 8.196 7.386 0.810 RESID 66 (A): N 120.606 120.606 119.510 1.096 RESID 66 (A): HA 3.709 3.709 3.405 0.304 RESID 66 (A): C 180.376 180.376 178.609 1.767 RESID 66 (A): CA 55.564 55.564 54.257 1.307 RESID 66 (A): CB 17.654 17.654 18.323 -0.669 RESID 66 (A): H 8.305 8.305 8.019 0.286 RESID 67 (D): N 119.175 119.175 118.929 0.246 RESID 67 (D): HA 4.450 4.450 4.272 0.178 RESID 67 (D): C 178.757 178.757 178.077 0.680 RESID 67 (D): CA 57.492 57.492 57.273 0.219 RESID 67 (D): CB 40.154 40.154 41.091 -0.937 RESID 67 (D): H 7.945 7.945 7.530 0.415 RESID 68 (E): N 122.322 122.322 119.165 3.157 RESID 68 (E): HA 4.015 4.015 4.160 -0.145 RESID 68 (E): C 180.055 180.055 178.826 1.229 RESID 68 (E): CA 60.110 60.110 58.880 1.230 RESID 68 (E): CB 29.647 29.647 28.895 0.752 RESID 68 (E): H 8.168 8.168 8.289 -0.121 RESID 69 (V): N 122.135 122.135 119.842 2.293 RESID 69 (V): HA 3.252 3.252 3.487 -0.235 RESID 69 (V): C 177.736 177.736 178.149 -0.413 RESID 69 (V): CA 66.539 66.539 65.874 0.665 RESID 69 (V): CB 31.242 31.242 31.186 0.056 RESID 69 (V): H 8.424 8.424 7.146 1.278 RESID 70 (R): N 121.373 121.373 119.005 2.368 RESID 70 (R): HA 3.692 3.692 4.029 -0.337 RESID 70 (R): C 179.117 179.117 178.877 0.240 RESID 70 (R): CA 60.165 60.165 58.857 1.308 RESID 70 (R): CB 29.654 29.654 29.741 -0.087 RESID 70 (R): H 7.916 7.916 7.745 0.171 RESID 71 (E): N 119.075 119.075 120.202 -1.127 RESID 71 (E): HA 4.063 4.063 3.924 0.139 RESID 71 (E): C 179.119 179.119 179.134 -0.015 RESID 71 (E): CA 59.687 59.687 58.707 0.980 RESID 71 (E): CB 29.270 29.270 28.798 0.472 RESID 71 (E): H 8.031 8.031 7.675 0.356 RESID 72 (L): N 120.503 120.503 120.833 -0.330 RESID 72 (L): HA 4.057 4.057 4.093 -0.036 RESID 72 (L): C 178.734 178.734 178.764 -0.030 RESID 72 (L): CA 57.422 57.422 56.927 0.495 RESID 72 (L): CB 41.408 41.408 41.711 -0.303 RESID 72 (L): H 8.175 8.175 8.108 0.067 RESID 73 (S): N 115.243 115.243 115.418 -0.175 RESID 73 (S): HA 3.824 3.824 4.089 -0.265 RESID 73 (S): C 175.697 175.697 176.754 -1.057 RESID 73 (S): CA 62.384 62.384 61.490 0.894 RESID 73 (S): CB 62.093 62.093 62.974 -0.881 RESID 73 (S): H 8.411 8.411 7.891 0.520 RESID 74 (Y): N 121.342 121.342 121.102 0.240 RESID 74 (Y): HA 4.491 4.491 4.679 -0.188 RESID 74 (Y): C 178.747 178.747 178.548 0.199 RESID 74 (Y): CA 60.435 60.435 60.208 0.227 RESID 74 (Y): CB 37.507 37.507 37.985 -0.478 RESID 74 (Y): H 7.314 7.314 7.943 -0.629 RESID 75 (V): N 120.779 120.779 119.536 1.243 RESID 75 (V): HA 3.861 3.861 3.943 -0.082 RESID 75 (V): C 179.788 179.788 178.059 1.729 RESID 75 (V): CA 66.048 66.048 65.361 0.687 RESID 75 (V): CB 31.714 31.714 31.460 0.254 RESID 75 (V): H 7.740 7.740 8.008 -0.268 RESID 76 (I): N 120.598 120.598 119.834 0.764 RESID 76 (I): HA 3.700 3.700 3.668 0.032 RESID 76 (I): C 177.066 177.066 177.791 -0.725 RESID 76 (I): CA 65.919 65.919 64.490 1.429 RESID 76 (I): CB 37.385 37.385 37.376 0.009 RESID 76 (I): H 8.584 8.584 8.098 0.486 RESID 77 (E): N 120.468 120.468 120.230 0.238 RESID 77 (E): HA 3.649 3.649 3.894 -0.245 RESID 77 (E): C 177.502 177.502 178.375 -0.873 RESID 77 (E): CA 60.862 60.862 60.230 0.632 RESID 77 (E): CB 29.352 29.352 28.852 0.500 RESID 77 (E): H 8.445 8.445 7.861 0.584 RESID 78 (D): N 117.382 117.382 119.761 -2.379 RESID 78 (D): HA 4.391 4.391 4.308 0.083 RESID 78 (D): C 177.382 177.382 178.072 -0.690 RESID 78 (D): CA 57.495 57.495 57.117 0.377 RESID 78 (D): CB 41.935 41.935 40.524 1.411 RESID 78 (D): H 7.885 7.885 7.667 0.218 RESID 79 (A): N 120.171 120.171 121.803 -1.632 RESID 79 (A): HA 4.050 4.050 4.023 0.027 RESID 79 (A): C 181.193 181.193 179.019 2.174 RESID 79 (A): CA 55.055 55.055 55.105 -0.050 RESID 79 (A): CB 18.420 18.420 18.601 -0.181 RESID 79 (A): H 7.754 7.754 8.036 -0.282 RESID 80 (V): N 119.541 119.541 112.392 7.149 RESID 80 (V): HA 3.677 3.677 3.893 -0.215 RESID 80 (V): C 177.096 177.096 177.529 -0.433 RESID 80 (V): CA 67.084 67.084 64.209 2.875 RESID 80 (V): CB 31.443 31.443 31.765 -0.322 RESID 80 (V): H 8.635 8.635 7.425 1.210 RESID 81 (D): N 121.140 121.140 122.153 -1.013 RESID 81 (D): HA 4.469 4.469 4.356 0.113 RESID 81 (D): C 179.569 179.569 177.962 1.607 RESID 81 (D): CA 57.929 57.929 57.548 0.381 RESID 81 (D): CB 39.935 39.935 40.607 -0.672 RESID 81 (D): H 8.575 8.575 8.534 0.041 RESID 82 (K): N 118.159 118.159 118.688 -0.529 RESID 82 (K): HA 4.021 4.021 3.927 0.094 RESID 82 (K): C 178.890 178.890 178.451 0.439 RESID 82 (K): CA 59.067 59.067 59.345 -0.278 RESID 82 (K): CB 32.587 32.587 32.305 0.282 RESID 82 (K): H 8.079 8.079 7.659 0.420 RESID 83 (F): N 120.900 120.900 119.466 1.434 RESID 83 (F): HA 4.276 4.276 4.303 -0.027 RESID 83 (F): C 177.269 177.269 176.628 0.641 RESID 83 (F): CA 60.943 60.943 60.850 0.093 RESID 83 (F): CB 39.747 39.747 39.316 0.431 RESID 83 (F): H 8.015 8.015 7.810 0.205 RESID 84 (L): N 118.209 118.209 118.529 -0.320 RESID 84 (L): HA 3.942 3.942 4.012 -0.070 RESID 84 (L): C 178.774 178.774 178.420 0.354 RESID 84 (L): CA 57.170 57.170 57.059 0.111 RESID 84 (L): CB 42.193 42.193 41.359 0.834 RESID 84 (L): H 8.338 8.338 7.745 0.593 RESID 85 (V): N 116.078 116.078 118.106 -2.028 RESID 85 (V): HA 3.991 3.991 3.530 0.461 RESID 85 (V): C 177.252 177.252 177.652 -0.400 RESID 85 (V): CA 64.180 64.180 65.567 -1.387 RESID 85 (V): CB 31.890 31.890 31.081 0.809 RESID 85 (V): H 7.447 7.447 7.422 0.025 RESID 86 (R): N 120.842 120.842 118.154 2.688 RESID 86 (R): HA 4.227 4.227 4.117 0.110 RESID 86 (R): C 177.520 177.520 179.373 -1.853 RESID 86 (R): CA 57.059 57.059 57.670 -0.611 RESID 86 (R): CB 30.263 30.263 29.804 0.459 RESID 86 (R): H 7.598 7.598 7.335 0.263 RESID 87 (V): N 119.293 119.293 117.273 2.020 RESID 87 (V): HA 3.825 3.825 3.766 0.059 RESID 87 (V): C 176.121 176.121 177.343 -1.222 RESID 87 (V): CA 63.438 63.438 65.578 -2.139 RESID 87 (V): CB 31.772 31.772 30.482 1.290 RESID 87 (V): H 7.994 7.994 7.466 0.528 RESID 88 (H): N 120.016 120.016 118.575 1.441 RESID 88 (H): HA 4.637 4.637 4.412 0.225 RESID 88 (H): C 175.639 175.639 175.898 -0.259 RESID 88 (H): CA 56.351 56.351 56.057 0.294 RESID 88 (H): CB 29.681 29.681 30.165 -0.484 RESID 88 (H): H 7.969 7.969 7.769 0.200 RESID 89 (G): N 109.587 109.587 107.094 2.493 RESID 89 (G): C 173.730 173.730 173.951 -0.221 RESID 89 (G): CA 45.169 45.169 45.303 -0.134 RESID 89 (G): H 8.083 8.083 8.170 -0.087 RESID 90 (V): N 118.224 118.224 122.941 -4.717 RESID 90 (V): HA 4.138 4.138 4.258 -0.120 RESID 90 (V): C 176.018 176.018 174.941 1.077 RESID 90 (V): CA 62.425 62.425 60.702 1.724 RESID 90 (V): CB 32.616 32.616 33.630 -1.014 RESID 90 (V): H 7.944 7.944 7.621 0.323 RESID 91 (E): N 124.313 124.313 126.827 -2.514 RESID 91 (E): HA 4.606 4.606 4.326 0.280 RESID 91 (E): CA 54.176 54.176 54.724 -0.548 RESID 91 (E): CB 29.760 29.760 28.763 0.997 RESID 91 (E): H 8.423 8.423 8.558 -0.135 RESID 92 (P): HA 4.337 4.337 4.365 -0.028 RESID 92 (P): C 176.504 176.504 175.490 1.014 RESID 92 (P): CA 63.372 63.372 62.785 0.587 RESID 92 (P): CB 32.167 32.167 32.489 -0.322 RESID 93 (D): N 120.275 120.275 118.929 1.346 RESID 93 (D): HA 4.572 4.572 4.858 -0.286 RESID 93 (D): CA 53.970 53.970 53.924 0.046 RESID 93 (D): CB 41.515 41.515 44.022 -2.507 RESID 93 (D): H 8.286 8.286 8.455 -0.169 RESID 94 (D): N 121.181 121.181 122.617 -1.436 RESID 94 (D): HA 4.565 4.565 4.536 0.029 RESID 94 (D): C 176.474 176.474 177.284 -0.810 RESID 94 (D): CA 54.373 54.373 55.660 -1.286 RESID 94 (D): CB 41.225 41.225 41.294 -0.069 RESID 94 (D): H 8.259 8.259 8.717 -0.458 RESID 95 (N): N 118.728 118.728 119.045 -0.317 RESID 95 (N): HA 4.694 4.694 4.583 0.111 RESID 95 (N): C 176.272 176.272 177.642 -1.370 RESID 95 (N): CA 53.986 53.986 55.885 -1.899 RESID 95 (N): CB 38.729 38.729 38.353 0.376 RESID 95 (N): H 8.474 8.474 8.491 -0.017 RESID 96 (T): N 113.868 113.868 110.941 2.927 RESID 96 (T): HA 4.220 4.220 4.082 0.138 RESID 96 (T): C 175.107 175.107 175.961 -0.854 RESID 96 (T): CA 63.200 63.200 64.596 -1.396 RESID 96 (T): CB 69.475 69.475 68.574 0.901 RESID 96 (T): H 8.263 8.263 8.214 0.049 RESID 97 (N): N 119.954 119.954 118.426 1.528 RESID 97 (N): HA 4.616 4.616 4.551 0.065 RESID 97 (N): C 176.275 176.275 176.395 -0.120 RESID 97 (N): CA 53.956 53.956 53.960 -0.004 RESID 97 (N): CB 38.692 38.692 38.426 0.266 RESID 97 (N): H 8.431 8.431 7.503 0.928 RESID 98 (G): N 108.847 108.847 107.518 1.329 RESID 98 (G): C 175.533 175.533 175.360 0.173 RESID 98 (G): CA 46.011 46.011 46.054 -0.043 RESID 98 (G): H 8.338 8.338 8.047 0.291 RESID 99 (F): N 118.492 118.492 120.574 -2.082 RESID 99 (F): HA 4.248 4.248 4.032 0.216 RESID 99 (F): CA 60.959 60.959 59.849 1.110 RESID 99 (F): CB 38.159 38.159 39.070 -0.911 RESID 99 (F): H 8.370 8.370 8.352 0.018 RESID 100 (K): N 120.987 120.987 119.759 1.228 RESID 100 (K): H 8.256 8.256 8.284 -0.028 RESID 101 (G): N 108.186 108.186 106.117 2.069 RESID 101 (G): C 177.075 177.075 175.859 1.216 RESID 101 (G): CA 46.902 46.902 46.319 0.583 RESID 101 (G): H 8.300 8.300 7.796 0.504 RESID 102 (L): N 121.439 121.439 123.366 -1.927 RESID 102 (L): HA 4.097 4.097 4.160 -0.063 RESID 102 (L): C 179.836 179.836 178.243 1.593 RESID 102 (L): CA 57.358 57.358 57.331 0.027 RESID 102 (L): CB 41.770 41.770 42.042 -0.272 RESID 102 (L): H 7.777 7.777 7.734 0.043 RESID 103 (M): N 122.290 122.290 118.608 3.682 RESID 103 (M): HA 4.220 4.220 4.072 0.148 RESID 103 (M): C 177.739 177.739 177.794 -0.055 RESID 103 (M): CA 58.739 58.739 57.718 1.021 RESID 103 (M): CB 31.895 31.895 31.959 -0.064 RESID 103 (M): H 8.409 8.409 8.230 0.179 RESID 104 (K): N 119.750 119.750 118.922 0.828 RESID 104 (K): HA 4.067 4.067 4.039 0.028 RESID 104 (K): C 179.301 179.301 179.091 0.210 RESID 104 (K): CA 59.764 59.764 58.943 0.821 RESID 104 (K): CB 32.047 32.047 31.742 0.305 RESID 104 (K): H 7.916 7.916 7.473 0.443 RESID 105 (R): N 117.967 117.967 118.706 -0.739 RESID 105 (R): HA 4.026 4.026 3.961 0.065 RESID 105 (R): C 178.777 178.777 178.278 0.499 RESID 105 (R): CA 59.364 59.364 60.068 -0.704 RESID 105 (R): CB 30.997 30.997 30.301 0.696 RESID 105 (R): H 7.719 7.719 8.230 -0.511 RESID 106 (T): N 117.211 117.211 111.029 6.182 RESID 106 (T): HA 4.301 4.301 4.367 -0.066 RESID 106 (T): C 176.254 176.254 176.255 -0.001 RESID 106 (T): CA 67.860 67.860 65.023 2.837 RESID 106 (T): CB 67.860 67.860 68.400 -0.540 RESID 106 (T): H 8.152 8.152 7.478 0.674 RESID 107 (T): N 117.939 117.939 119.462 -1.523 RESID 107 (T): HA 3.971 3.971 3.934 0.037 RESID 107 (T): C 176.780 176.780 176.124 0.656 RESID 107 (T): CA 66.822 66.822 67.102 -0.280 RESID 107 (T): CB 68.818 68.818 68.183 0.635 RESID 107 (T): H 8.651 8.651 7.908 0.743 RESID 108 (K): N 120.867 120.867 121.083 -0.216 RESID 108 (K): HA 4.022 4.022 4.006 0.016 RESID 108 (K): C 179.045 179.045 179.100 -0.055 RESID 108 (K): CA 59.834 59.834 59.723 0.111 RESID 108 (K): CB 32.473 32.473 32.413 0.060 RESID 108 (K): H 7.694 7.694 7.900 -0.206 RESID 109 (L): N 119.472 119.472 119.126 0.346 RESID 109 (L): HA 4.321 4.321 4.321 0.000 RESID 109 (L): C 179.974 179.974 178.994 0.980 RESID 109 (L): CA 57.593 57.593 57.296 0.297 RESID 109 (L): CB 41.860 41.860 42.006 -0.146 RESID 109 (L): H 7.559 7.559 7.697 -0.138 RESID 110 (L): N 121.832 121.832 119.443 2.389 RESID 110 (L): HA 4.191 4.191 4.064 0.127 RESID 110 (L): C 178.101 178.101 179.451 -1.350 RESID 110 (L): CA 57.892 57.892 57.886 0.006 RESID 110 (L): CB 41.884 41.884 40.389 1.495 RESID 110 (L): H 8.567 8.567 7.962 0.605 RESID 111 (K): N 117.972 117.972 117.427 0.545 RESID 111 (K): HA 3.979 3.979 4.171 -0.192 RESID 111 (K): C 177.677 177.677 178.266 -0.589 RESID 111 (K): CA 58.785 58.785 58.289 0.496 RESID 111 (K): CB 32.209 32.209 32.160 0.049 RESID 111 (K): H 7.965 7.965 7.883 0.082 RESID 112 (K): N 115.433 115.433 118.288 -2.855 RESID 112 (K): HA 4.110 4.110 4.207 -0.097 RESID 112 (K): C 178.270 178.270 178.508 -0.238 RESID 112 (K): CA 58.951 58.951 58.627 0.324 RESID 112 (K): CB 32.791 32.791 32.672 0.119 RESID 112 (K): H 7.334 7.334 7.868 -0.534 RESID 113 (V): N 114.861 114.861 119.754 -4.893 RESID 113 (V): HA 3.831 3.831 3.856 -0.025 RESID 113 (V): C 176.999 176.999 177.499 -0.500 RESID 113 (V): CA 63.505 63.505 65.181 -1.676 RESID 113 (V): CB 32.287 32.287 31.723 0.564 RESID 113 (V): H 7.298 7.298 7.998 -0.700 RESID 114 (V): N 121.457 121.457 119.345 2.112 RESID 114 (V): HA 3.722 3.722 3.756 -0.034 RESID 114 (V): C 177.737 177.737 177.034 0.703 RESID 114 (V): CA 65.224 65.224 65.196 0.028 RESID 114 (V): CB 31.753 31.753 31.436 0.317 RESID 114 (V): H 7.855 7.855 7.680 0.175 RESID 115 (D): N 120.804 120.804 120.552 0.252 RESID 115 (D): HA 4.455 4.455 4.467 -0.012 RESID 115 (D): C 177.380 177.380 177.575 -0.195 RESID 115 (D): CA 55.921 55.921 56.774 -0.853 RESID 115 (D): CB 40.372 40.372 40.896 -0.524 RESID 115 (D): H 8.311 8.311 8.420 -0.109 RESID 116 (K): N 119.582 119.582 118.109 1.473 RESID 116 (K): HA 4.095 4.095 4.337 -0.242 RESID 116 (K): C 177.077 177.077 178.740 -1.663 RESID 116 (K): CA 57.711 57.711 57.558 0.153 RESID 116 (K): CB 33.488 33.488 32.856 0.632 RESID 116 (K): H 7.639 7.639 7.978 -0.339 RESID 117 (H): N 115.246 115.246 117.196 -1.950 RESID 117 (H): HA 4.625 4.625 4.379 0.246 RESID 117 (H): C 175.497 175.497 176.588 -1.091 RESID 117 (H): CA 56.175 56.175 57.293 -1.118 RESID 117 (H): CB 30.475 30.475 30.448 0.027 RESID 117 (H): H 8.108 8.108 7.967 0.141 RESID 118 (G): N 109.944 109.944 107.834 2.110 RESID 118 (G): C 174.093 174.093 174.781 -0.688 RESID 118 (G): CA 46.064 46.064 45.583 0.481 RESID 118 (G): H 8.153 8.153 7.932 0.221 RESID 119 (I): N 118.468 118.468 122.579 -4.111 RESID 119 (I): HA 4.122 4.122 3.824 0.298 RESID 119 (I): C 174.777 174.777 174.680 0.097 RESID 119 (I): CA 61.101 61.101 61.493 -0.392 RESID 119 (I): CB 38.631 38.631 35.206 3.425 RESID 119 (I): H 7.828 7.828 7.458 0.370 N HA C CA CB H RESID 5 (A): 2.452 -0.392 -0.215 1.744 -0.428 0.820 RESID 6 (G): -0.904 ----- -0.311 -1.377 ----- 0.382 RESID 7 (A): 0.155 -0.005 0.224 -0.612 0.338 -0.073 RESID 8 (I): -1.218 0.013 -1.121 -0.921 -1.830 0.554 RESID 9 (A): -1.452 -0.140 1.288 0.357 -0.048 0.134 RESID 10 (K): -4.087 0.057 0.010 -0.699 0.300 -0.208 RESID 11 (L): 0.697 -0.053 -0.163 0.356 1.378 0.595 RESID 12 (I): -2.435 -0.192 ----- 1.546 1.686 -0.142 RESID 13 (P): ----- 0.132 0.426 0.035 -0.266 ----- RESID 14 (K): 0.491 0.107 0.598 0.374 0.871 -0.732 RESID 15 (L): 0.737 -0.365 -0.012 1.281 -0.491 0.719 RESID 16 (G): -4.304 ----- 1.431 0.298 ----- 0.390 RESID 17 (E): 0.403 0.081 1.033 -0.307 -0.447 0.230 RESID 18 (L): 2.039 -0.173 -0.001 1.654 -0.098 -0.385 RESID 19 (L): -3.638 -0.130 -0.114 0.075 -0.215 -0.120 RESID 20 (V): -0.423 0.355 -0.130 -1.909 0.591 -0.604 RESID 21 (G): 1.340 ----- -0.759 0.111 ----- -0.171 RESID 22 (E): -3.361 -0.061 0.293 -0.432 0.188 -0.218 RESID 23 (Y): 1.434 -0.466 1.186 0.725 -0.663 -0.140 RESID 24 (K): -0.398 -0.327 1.296 0.357 -0.100 -0.108 RESID 25 (L): 0.914 -0.030 1.831 0.990 -1.263 0.383 RESID 26 (H): 4.437 -0.225 0.340 1.293 0.399 0.400 RESID 27 (K): 5.393 -0.395 0.394 0.990 -0.031 0.077 RESID 28 (G): 4.786 ----- 0.721 0.340 ----- 1.176 RESID 29 (V): 0.440 0.183 -0.297 0.635 0.060 0.276 RESID 30 (K): -0.099 -0.050 -0.372 1.573 1.254 0.629 RESID 31 (K): -0.320 0.200 -0.786 -0.829 -0.156 0.108 RESID 32 (N): -0.324 0.212 1.050 0.961 0.309 -0.227 RESID 33 (I): 0.589 -0.483 -0.507 2.559 0.090 0.589 RESID 34 (E): 1.023 -0.042 1.272 0.623 0.869 0.167 RESID 35 (D): -0.379 -0.052 0.160 0.320 -0.590 0.958 RESID 36 (L): 1.415 -0.084 -0.835 0.354 -0.157 0.751 RESID 37 (L): 0.692 -0.104 -0.310 0.467 0.729 0.670 RESID 38 (K): -1.305 -0.003 0.569 0.495 0.085 0.192 RESID 39 (E): -0.306 0.212 0.547 -0.417 -0.042 -0.085 RESID 40 (L): -0.907 -0.061 1.052 0.292 0.750 0.251 RESID 41 (K): 1.726 -0.070 1.509 1.159 0.062 0.349 RESID 42 (T): 7.830 -0.166 0.058 1.204 -0.613 0.326 RESID 43 (M): 1.161 -0.363 -0.835 1.273 1.765 1.303 RESID 44 (N): -0.110 0.012 -1.170 0.199 0.472 0.787 RESID 45 (A): -2.251 -0.158 1.261 0.827 -0.674 0.089 RESID 46 (A): -2.131 -0.099 0.003 0.031 -0.653 -0.018 RESID 47 (L): 2.761 -0.036 2.025 -0.157 0.303 0.355 RESID 48 (I): 4.903 -0.168 0.866 2.111 1.046 1.081 RESID 49 (K): 1.195 -0.182 0.703 0.280 -0.757 -0.066 RESID 50 (I): 3.888 -0.271 0.210 0.541 0.753 -0.443 RESID 51 (G): -1.091 ----- -0.657 -0.145 ----- 0.201 RESID 52 (E): -0.989 -0.118 1.184 0.524 0.270 0.035 RESID 53 (V): 2.735 -0.202 ----- 1.590 -0.372 0.036 RESID 54 (P): ----- -0.150 ----- 0.003 0.299 ----- RESID 55 (P): ----- -0.098 -0.159 0.331 0.011 ----- RESID 56 (D): -4.214 0.080 -0.219 -0.971 -0.760 -0.013 RESID 57 (Q): 0.277 0.010 0.465 0.539 0.866 0.428 RESID 58 (L): 1.943 -0.203 0.992 1.560 -2.233 -0.441 RESID 59 (D): 6.395 -0.086 -0.185 -0.048 -0.916 0.479 RESID 60 (S): 0.534 -0.099 0.960 0.161 -0.368 0.096 RESID 61 (Q): 1.506 -0.225 1.146 0.853 -0.671 0.504 RESID 62 (D): 3.064 0.192 0.474 0.132 1.046 -0.313 RESID 63 (K): 2.287 -0.246 0.206 0.976 0.258 0.335 RESID 64 (L): -0.728 0.032 0.950 0.657 0.974 -0.071 RESID 65 (W): -1.249 0.155 0.114 0.072 -0.587 0.810 RESID 66 (A): 1.096 0.304 1.767 1.307 -0.669 0.286 RESID 67 (D): 0.246 0.178 0.680 0.219 -0.937 0.415 RESID 68 (E): 3.157 -0.145 1.229 1.230 0.752 -0.121 RESID 69 (V): 2.293 -0.235 -0.413 0.665 0.056 1.278 RESID 70 (R): 2.368 -0.337 0.240 1.308 -0.087 0.171 RESID 71 (E): -1.127 0.139 -0.015 0.980 0.472 0.356 RESID 72 (L): -0.330 -0.036 -0.030 0.495 -0.303 0.067 RESID 73 (S): -0.175 -0.265 -1.057 0.894 -0.881 0.520 RESID 74 (Y): 0.240 -0.188 0.199 0.227 -0.478 -0.629 RESID 75 (V): 1.243 -0.082 1.729 0.687 0.254 -0.268 RESID 76 (I): 0.764 0.032 -0.725 1.429 0.009 0.486 RESID 77 (E): 0.238 -0.245 -0.873 0.632 0.500 0.584 RESID 78 (D): -2.379 0.083 -0.690 0.377 1.411 0.218 RESID 79 (A): -1.632 0.027 2.174 -0.050 -0.181 -0.282 RESID 80 (V): 7.149 -0.215 -0.433 2.875 -0.322 1.210 RESID 81 (D): -1.013 0.113 1.607 0.381 -0.672 0.041 RESID 82 (K): -0.529 0.094 0.439 -0.278 0.282 0.420 RESID 83 (F): 1.434 -0.027 0.641 0.093 0.431 0.205 RESID 84 (L): -0.320 -0.070 0.354 0.111 0.834 0.593 RESID 85 (V): -2.028 0.461 -0.400 -1.387 0.809 0.025 RESID 86 (R): 2.688 0.110 -1.853 -0.611 0.459 0.263 RESID 87 (V): 2.020 0.059 -1.222 -2.139 1.290 0.528 RESID 88 (H): 1.441 0.225 -0.259 0.294 -0.484 0.200 RESID 89 (G): 2.493 ----- -0.221 -0.134 ----- -0.087 RESID 90 (V): -4.717 -0.120 1.077 1.724 -1.014 0.323 RESID 91 (E): -2.514 0.280 ----- -0.548 0.997 -0.135 RESID 92 (P): ----- -0.028 1.014 0.587 -0.322 ----- RESID 93 (D): 1.346 -0.286 ----- 0.046 -2.507 -0.169 RESID 94 (D): -1.436 0.029 -0.810 -1.286 -0.069 -0.458 RESID 95 (N): -0.317 0.111 -1.370 -1.899 0.376 -0.017 RESID 96 (T): 2.927 0.138 -0.854 -1.396 0.901 0.049 RESID 97 (N): 1.528 0.065 -0.120 -0.004 0.266 0.928 RESID 98 (G): 1.329 ----- 0.173 -0.043 ----- 0.291 RESID 99 (F): -2.082 0.216 ----- 1.110 -0.911 0.018 RESID 100 (K): 1.228 ----- ----- ----- ----- -0.028 RESID 101 (G): 2.069 ----- 1.216 0.583 ----- 0.504 RESID 102 (L): -1.927 -0.063 1.593 0.027 -0.272 0.043 RESID 103 (M): 3.682 0.148 -0.055 1.021 -0.064 0.179 RESID 104 (K): 0.828 0.028 0.210 0.821 0.305 0.443 RESID 105 (R): -0.739 0.065 0.499 -0.704 0.696 -0.511 RESID 106 (T): 6.182 -0.066 -0.001 2.837 -0.540 0.674 RESID 107 (T): -1.523 0.037 0.656 -0.280 0.635 0.743 RESID 108 (K): -0.216 0.016 -0.055 0.111 0.060 -0.206 RESID 109 (L): 0.346 0.000 0.980 0.297 -0.146 -0.138 RESID 110 (L): 2.389 0.127 -1.350 0.006 1.495 0.605 RESID 111 (K): 0.545 -0.192 -0.589 0.496 0.049 0.082 RESID 112 (K): -2.855 -0.097 -0.238 0.324 0.119 -0.534 RESID 113 (V): -4.893 -0.025 -0.500 -1.676 0.564 -0.700 RESID 114 (V): 2.112 -0.034 0.703 0.028 0.317 0.175 RESID 115 (D): 0.252 -0.012 -0.195 -0.853 -0.524 -0.109 RESID 116 (K): 1.473 -0.242 -1.663 0.153 0.632 -0.339 RESID 117 (H): -1.950 0.246 -1.091 -1.118 0.027 0.141 RESID 118 (G): 2.110 ----- -0.688 0.481 ----- 0.221 RESID 119 (I): -4.111 0.298 0.097 -0.392 3.425 0.370 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 111 Average Difference: -0.481 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 124 Average Difference: -0.002 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 109 Average Difference: -0.192 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 115 Average Difference: -0.317 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 106 Average Difference: -0.095 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 111 Average Difference: -0.198 +/- 0.428 ppm