For BMRB entry 19962: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.102 114.102 109.948 4.154 RESID 2 (T): HA 4.279 4.279 4.428 -0.149 RESID 2 (T): CA 62.284 62.284 63.102 -0.818 RESID 2 (T): CB 69.857 69.857 69.281 0.576 RESID 2 (T): H 8.114 8.114 8.009 0.105 RESID 3 (K): N 123.285 123.285 119.841 3.444 RESID 3 (K): HA 4.281 4.281 4.597 -0.316 RESID 3 (K): CA 56.818 56.818 56.467 0.351 RESID 3 (K): CB 33.007 33.007 31.830 1.177 RESID 3 (K): H 8.244 8.244 8.000 0.244 RESID 4 (A): N 123.571 123.571 122.682 0.889 RESID 4 (A): HA 4.282 4.282 4.409 -0.127 RESID 4 (A): CA 52.906 52.906 53.649 -0.743 RESID 4 (A): CB 19.274 19.274 19.002 0.273 RESID 4 (A): H 8.043 8.043 8.129 -0.086 RESID 5 (V): N 117.713 117.713 116.402 1.311 RESID 5 (V): HA 4.005 4.005 4.376 -0.371 RESID 5 (V): CA 63.247 63.247 63.759 -0.512 RESID 5 (V): CB 32.563 32.563 33.668 -1.105 RESID 5 (V): H 7.954 7.954 8.054 -0.100 RESID 6 (C): N 121.534 121.534 120.111 1.423 RESID 6 (C): HA 4.607 4.607 4.565 0.042 RESID 6 (C): CA 59.415 59.415 58.120 1.295 RESID 6 (C): CB 27.718 27.718 27.731 -0.013 RESID 6 (C): H 8.159 8.159 7.983 0.176 RESID 7 (V): N 121.442 121.442 119.519 1.923 RESID 7 (V): HA 4.264 4.264 3.796 0.468 RESID 7 (V): CA 63.142 63.142 63.008 0.134 RESID 7 (V): CB 32.454 32.454 30.058 2.396 RESID 7 (V): H 8.051 8.051 8.534 -0.483 RESID 8 (L): N 122.905 122.905 120.407 2.498 RESID 8 (L): CA 55.503 55.503 57.211 -1.708 RESID 8 (L): CB 42.320 42.320 41.695 0.625 RESID 8 (L): H 8.028 8.028 8.195 -0.167 RESID 9 (K): N 120.185 120.185 117.688 2.497 RESID 9 (K): HA 4.239 4.239 4.329 -0.090 RESID 9 (K): CA 56.817 56.817 55.898 0.919 RESID 9 (K): CB 33.156 33.156 32.861 0.294 RESID 9 (K): H 8.005 8.005 8.003 0.002 RESID 10 (G): N 108.482 108.482 107.622 0.860 RESID 10 (G): CA 45.474 45.474 45.261 0.212 RESID 10 (G): H 8.492 8.492 7.942 0.550 RESID 11 (D): N 118.480 118.480 120.438 -1.958 RESID 11 (D): HA 4.759 4.759 4.670 0.089 RESID 11 (D): CA 53.202 53.202 53.568 -0.366 RESID 11 (D): CB 38.839 38.839 41.634 -2.795 RESID 11 (D): H 8.177 8.177 8.095 0.082 RESID 12 (G): N 109.077 109.077 109.750 -0.673 RESID 12 (G): CA 46.143 46.143 45.006 1.137 RESID 12 (G): H 8.397 8.397 8.161 0.236 RESID 13 (P): HA 4.423 4.423 4.256 0.167 RESID 13 (P): CA 64.749 64.749 64.996 -0.247 RESID 13 (P): CB 32.213 32.213 32.161 0.052 RESID 14 (V): N 116.976 116.976 111.974 5.002 RESID 14 (V): HA 3.763 3.763 4.025 -0.262 RESID 14 (V): CA 65.607 65.607 63.382 2.225 RESID 14 (V): CB 31.548 31.548 31.092 0.456 RESID 14 (V): H 7.931 7.931 7.835 0.096 RESID 15 (Q): N 120.074 120.074 120.575 -0.501 RESID 15 (Q): HA 4.002 4.002 4.532 -0.530 RESID 15 (Q): CA 58.533 58.533 58.147 0.386 RESID 15 (Q): CB 28.387 28.387 28.765 -0.378 RESID 15 (Q): H 8.184 8.184 8.269 -0.085 RESID 16 (G): N 127.937 127.937 107.622 20.315 RESID 16 (G): CA 46.945 46.945 46.718 0.227 RESID 16 (G): H 8.270 8.270 8.293 -0.023 RESID 17 (I): N 121.982 121.982 120.665 1.317 RESID 17 (I): HA 3.890 3.890 3.897 -0.007 RESID 17 (I): CA 64.622 64.622 63.712 0.910 RESID 17 (I): CB 38.072 38.072 37.765 0.307 RESID 17 (I): H 7.934 7.934 7.241 0.693 RESID 18 (I): N 120.869 120.869 120.421 0.448 RESID 18 (I): HA 3.763 3.763 3.785 -0.022 RESID 18 (I): CA 64.717 64.717 63.953 0.764 RESID 18 (I): CB 37.833 37.833 37.043 0.790 RESID 18 (I): H 8.007 8.007 7.992 0.015 RESID 19 (N): N 118.523 118.523 115.470 3.053 RESID 19 (N): HA 4.485 4.485 4.744 -0.259 RESID 19 (N): CA 55.719 55.719 55.137 0.582 RESID 19 (N): CB 38.405 38.405 40.093 -1.688 RESID 19 (N): H 8.388 8.388 7.692 0.696 RESID 20 (F): N 120.599 120.599 120.608 -0.009 RESID 20 (F): HA 4.306 4.306 4.469 -0.163 RESID 20 (F): CA 61.018 61.018 60.159 0.859 RESID 20 (F): CB 39.469 39.469 39.326 0.143 RESID 20 (F): H 8.049 8.049 7.979 0.070 RESID 21 (E): N 118.658 118.658 119.290 -0.632 RESID 21 (E): HA 3.865 3.865 4.241 -0.376 RESID 21 (E): CA 58.894 58.894 58.355 0.539 RESID 21 (E): CB 27.778 27.778 29.588 -1.810 RESID 21 (E): H 8.415 8.415 8.568 -0.153 RESID 22 (Q): N 117.512 117.512 116.895 0.617 RESID 22 (Q): HA 4.018 4.018 4.311 -0.293 RESID 22 (Q): CA 58.017 58.017 57.728 0.288 RESID 22 (Q): CB 29.013 29.013 29.695 -0.682 RESID 22 (Q): H 8.174 8.174 8.108 0.066 RESID 23 (K): N 118.902 118.902 118.551 0.351 RESID 23 (K): HA 4.189 4.189 4.277 -0.088 RESID 23 (K): CA 57.620 57.620 57.845 -0.225 RESID 23 (K): CB 32.803 32.803 32.791 0.012 RESID 23 (K): H 7.752 7.752 7.744 0.008 RESID 24 (E): N 117.945 117.945 119.330 -1.385 RESID 24 (E): HA 4.263 4.263 4.165 0.098 RESID 24 (E): CA 56.058 56.058 58.460 -2.402 RESID 24 (E): CB 28.542 28.542 29.495 -0.953 RESID 24 (E): H 7.816 7.816 7.679 0.137 RESID 25 (S): N 114.711 114.711 111.761 2.950 RESID 25 (S): HA 4.291 4.291 4.650 -0.359 RESID 25 (S): CA 59.316 59.316 58.447 0.869 RESID 25 (S): CB 63.793 63.793 63.873 -0.080 RESID 25 (S): H 7.923 7.923 8.209 -0.286 RESID 26 (N): N 119.305 119.305 117.579 1.726 RESID 26 (N): HA 4.776 4.776 4.972 -0.196 RESID 26 (N): CA 53.446 53.446 54.197 -0.751 RESID 26 (N): CB 39.173 39.173 41.408 -2.235 RESID 26 (N): H 8.122 8.122 7.493 0.629 RESID 27 (G): N 108.196 108.196 111.417 -3.221 RESID 27 (G): CA 45.810 45.810 47.997 -2.187 RESID 27 (G): H 8.073 8.073 8.655 -0.582 RESID 28 (P): HA 4.260 4.260 4.490 -0.230 RESID 28 (P): CA 63.997 63.997 64.162 -0.165 RESID 28 (P): CB 32.294 32.294 31.297 0.997 RESID 29 (V): N 120.509 120.509 115.266 5.243 RESID 29 (V): HA 3.956 3.956 4.144 -0.188 RESID 29 (V): CA 63.818 63.818 64.525 -0.707 RESID 29 (V): CB 32.351 32.351 32.545 -0.194 RESID 29 (V): H 7.891 7.891 7.023 0.868 RESID 30 (K): N 123.745 123.745 119.192 4.553 RESID 30 (K): HA 4.317 4.317 4.553 -0.236 RESID 30 (K): CA 57.432 57.432 58.926 -1.494 RESID 30 (K): CB 32.414 32.414 33.651 -1.238 RESID 30 (K): H 8.276 8.276 8.123 0.153 RESID 31 (V): N 119.301 119.301 118.517 0.784 RESID 31 (V): HA 3.877 3.877 3.909 -0.032 RESID 31 (V): CA 64.946 64.946 64.835 0.111 RESID 31 (V): CB 32.163 32.163 31.683 0.480 RESID 31 (V): H 8.090 8.090 8.221 -0.131 RESID 32 (W): N 121.167 121.167 119.557 1.610 RESID 32 (W): HA 4.557 4.557 4.831 -0.274 RESID 32 (W): CA 59.291 59.291 56.378 2.913 RESID 32 (W): CB 29.861 29.861 30.087 -0.226 RESID 32 (W): H 8.123 8.123 7.642 0.481 RESID 33 (G): N 126.289 126.289 107.221 19.068 RESID 33 (G): CA 46.948 46.948 46.133 0.815 RESID 33 (G): H 8.230 8.230 7.599 0.631 RESID 34 (S): N 116.831 116.831 117.768 -0.937 RESID 34 (S): HA 4.420 4.420 4.427 -0.007 RESID 34 (S): CA 60.973 60.973 61.140 -0.167 RESID 34 (S): CB 63.594 63.594 63.757 -0.163 RESID 34 (S): H 7.842 7.842 7.922 -0.080 RESID 35 (I): N 120.855 120.855 119.961 0.894 RESID 35 (I): HA 3.848 3.848 3.800 0.048 RESID 35 (I): CA 63.911 63.911 63.965 -0.054 RESID 35 (I): CB 37.785 37.785 37.849 -0.064 RESID 35 (I): H 7.962 7.962 8.285 -0.323 RESID 36 (K): CA 59.341 59.341 55.861 3.480 RESID 36 (K): CB 31.799 31.799 33.388 -1.589 RESID 37 (G): N 127.648 127.648 106.391 21.257 RESID 37 (G): CA 46.624 46.624 46.033 0.591 RESID 37 (G): H 8.067 8.067 8.030 0.037 RESID 38 (L): N 121.080 121.080 122.243 -1.163 RESID 38 (L): HA 4.192 4.192 4.213 -0.021 RESID 38 (L): CA 57.365 57.365 58.553 -1.188 RESID 38 (L): CB 42.553 42.553 42.564 -0.011 RESID 38 (L): H 7.838 7.838 7.578 0.260 RESID 39 (T): N 108.219 108.219 111.651 -3.432 RESID 39 (T): HA 4.286 4.286 4.207 0.079 RESID 39 (T): CA 64.464 64.464 65.211 -0.747 RESID 39 (T): CB 69.053 69.053 69.020 0.033 RESID 39 (T): H 7.887 7.887 8.290 -0.403 RESID 40 (E): N 120.404 120.404 120.307 0.097 RESID 40 (E): HA 4.187 4.187 4.338 -0.151 RESID 40 (E): CA 57.782 57.782 57.670 0.112 RESID 40 (E): CB 28.112 28.112 30.272 -2.160 RESID 40 (E): H 7.793 7.793 7.598 0.195 RESID 41 (G): N 107.101 107.101 107.956 -0.855 RESID 41 (G): CA 45.809 45.809 46.163 -0.354 RESID 41 (G): H 8.117 8.117 7.954 0.163 RESID 42 (L): N 119.986 119.986 118.960 1.026 RESID 42 (L): HA 4.262 4.262 4.511 -0.249 RESID 42 (L): CA 55.684 55.684 56.494 -0.810 RESID 42 (L): CB 42.060 42.060 42.759 -0.699 RESID 42 (L): H 7.718 7.718 8.084 -0.366 RESID 43 (H): N 116.877 116.877 115.313 1.564 RESID 43 (H): HA 4.574 4.574 4.504 0.070 RESID 43 (H): CA 56.492 56.492 56.583 -0.091 RESID 43 (H): CB 28.656 28.656 31.794 -3.138 RESID 43 (H): H 8.142 8.142 7.655 0.487 RESID 44 (G): N 108.027 108.027 106.920 1.107 RESID 44 (G): CA 45.566 45.566 45.701 -0.135 RESID 44 (G): H 8.381 8.381 8.530 -0.149 RESID 45 (F): N 119.781 119.781 119.474 0.307 RESID 45 (F): HA 4.495 4.495 5.029 -0.534 RESID 45 (F): CA 58.237 58.237 58.522 -0.285 RESID 45 (F): CB 39.916 39.916 40.917 -1.001 RESID 45 (F): H 7.799 7.799 8.003 -0.204 RESID 46 (H): N 119.576 119.576 120.569 -0.993 RESID 46 (H): HA 4.611 4.611 4.481 0.130 RESID 46 (H): CA 55.147 55.147 59.309 -4.162 RESID 46 (H): CB 29.233 29.233 31.597 -2.364 RESID 46 (H): H 8.203 8.203 7.744 0.459 RESID 47 (V): N 120.726 120.726 117.986 2.740 RESID 47 (V): CA 62.976 62.976 65.400 -2.424 RESID 47 (V): CB 32.303 32.303 31.532 0.771 RESID 47 (V): H 8.178 8.178 7.400 0.778 RESID 48 (H): N 118.055 118.055 116.690 1.365 RESID 48 (H): HA 4.652 4.652 4.263 0.389 RESID 48 (H): CA 55.094 55.094 57.567 -2.473 RESID 48 (H): CB 29.017 29.017 30.387 -1.370 RESID 48 (H): H 8.439 8.439 7.410 1.029 RESID 49 (E): N 119.231 119.231 117.026 2.205 RESID 49 (E): HA 4.358 4.358 4.022 0.336 RESID 49 (E): CA 56.408 56.408 57.263 -0.855 RESID 49 (E): CB 28.978 28.978 27.888 1.090 RESID 49 (E): H 8.173 8.173 8.303 -0.130 RESID 50 (F): N 119.140 119.140 115.070 4.070 RESID 50 (F): HA 4.616 4.616 4.222 0.394 RESID 50 (F): CA 57.761 57.761 59.597 -1.836 RESID 50 (F): CB 39.663 39.663 38.083 1.580 RESID 50 (F): H 8.045 8.045 8.723 -0.678 RESID 51 (G): N 108.952 108.952 106.783 2.169 RESID 51 (G): CA 45.456 45.456 46.144 -0.688 RESID 51 (G): H 8.242 8.242 7.978 0.264 RESID 52 (D): N 119.033 119.033 122.360 -3.327 RESID 52 (D): HA 4.682 4.682 4.662 0.020 RESID 52 (D): CA 53.572 53.572 53.715 -0.143 RESID 52 (D): CB 38.813 38.813 41.669 -2.856 RESID 52 (D): H 8.251 8.251 8.311 -0.060 RESID 53 (N): N 120.466 120.466 117.601 2.865 RESID 53 (N): HA 4.618 4.618 4.398 0.220 RESID 53 (N): CA 52.912 52.912 55.739 -2.827 RESID 53 (N): CB 38.973 38.973 37.549 1.424 RESID 53 (N): H 7.918 7.918 8.822 -0.904 RESID 54 (T): N 113.893 113.893 111.394 2.499 RESID 54 (T): HA 4.274 4.274 4.574 -0.300 RESID 54 (T): CA 62.121 62.121 61.961 0.160 RESID 54 (T): CB 69.696 69.696 70.032 -0.336 RESID 54 (T): H 8.026 8.026 8.287 -0.261 RESID 55 (A): N 125.777 125.777 123.087 2.690 RESID 55 (A): HA 4.384 4.384 3.938 0.446 RESID 55 (A): CA 52.655 52.655 53.578 -0.923 RESID 55 (A): CB 19.478 19.478 17.403 2.075 RESID 55 (A): H 8.176 8.176 7.958 0.218 RESID 56 (G): N 107.810 107.810 102.914 4.896 RESID 56 (G): CA 44.634 44.634 45.401 -0.767 RESID 56 (G): H 8.048 8.048 8.620 -0.572 RESID 57 (C): N 118.586 118.586 116.549 2.037 RESID 57 (C): HA 4.574 4.574 4.757 -0.183 RESID 57 (C): CA 58.627 58.627 58.783 -0.156 RESID 57 (C): CB 28.122 28.122 28.342 -0.220 RESID 57 (C): H 8.122 8.122 8.557 -0.435 RESID 58 (T): N 116.035 116.035 111.843 4.192 RESID 58 (T): HA 4.382 4.382 4.393 -0.011 RESID 58 (T): CA 62.006 62.006 62.490 -0.484 RESID 58 (T): CB 69.822 69.822 69.145 0.677 RESID 58 (T): H 8.201 8.201 7.723 0.478 RESID 59 (S): N 117.834 117.834 114.868 2.966 RESID 59 (S): HA 4.425 4.425 4.468 -0.043 RESID 59 (S): CA 58.376 58.376 59.205 -0.829 RESID 59 (S): CB 63.969 63.969 63.687 0.282 RESID 59 (S): H 8.173 8.173 7.988 0.185 RESID 60 (A): N 125.777 125.777 122.207 3.570 RESID 60 (A): HA 4.360 4.360 4.543 -0.183 RESID 60 (A): CA 52.534 52.534 51.484 1.050 RESID 60 (A): CB 19.583 19.583 19.209 0.374 RESID 60 (A): H 8.201 8.201 8.134 0.067 RESID 61 (G): N 107.119 107.119 108.255 -1.136 RESID 61 (G): CA 43.747 43.747 43.050 0.697 RESID 61 (G): H 7.958 7.958 7.333 0.625 RESID 62 (P): HA 4.452 4.452 4.157 0.295 RESID 62 (P): CA 62.358 62.358 63.308 -0.950 RESID 62 (P): CB 32.638 32.638 29.335 3.303 RESID 63 (H): N 118.969 118.969 118.339 0.630 RESID 63 (H): HA 4.756 4.756 4.497 0.259 RESID 63 (H): CA 54.997 54.997 55.609 -0.612 RESID 63 (H): CB 29.147 29.147 29.724 -0.577 RESID 63 (H): H 8.642 8.642 7.455 1.187 RESID 64 (F): N 121.743 121.743 121.722 0.021 RESID 64 (F): HA 4.597 4.597 4.668 -0.071 RESID 64 (F): CA 57.508 57.508 57.626 -0.118 RESID 64 (F): CB 40.011 40.011 39.358 0.653 RESID 64 (F): H 8.318 8.318 8.461 -0.143 RESID 65 (N): N 122.466 122.466 116.777 5.689 RESID 65 (N): HA 4.894 4.894 4.940 -0.046 RESID 65 (N): CA 50.669 50.669 52.229 -1.560 RESID 65 (N): CB 39.177 39.177 39.175 0.002 RESID 65 (N): H 8.314 8.314 7.708 0.606 RESID 66 (P): CA 63.748 63.748 64.410 -0.662 RESID 66 (P): CB 32.145 32.145 32.440 -0.295 RESID 67 (L): N 119.364 119.364 117.475 1.889 RESID 67 (L): HA 4.273 4.273 4.659 -0.386 RESID 67 (L): CA 55.411 55.411 54.690 0.722 RESID 67 (L): CB 41.729 41.729 42.208 -0.479 RESID 67 (L): H 7.997 7.997 7.566 0.431 RESID 68 (S): N 115.077 115.077 113.480 1.597 RESID 68 (S): HA 4.337 4.337 4.199 0.138 RESID 68 (S): CA 58.658 58.658 59.904 -1.246 RESID 68 (S): CB 63.815 63.815 62.954 0.861 RESID 68 (S): H 7.814 7.814 8.647 -0.833 RESID 69 (R): N 122.421 122.421 113.500 8.921 RESID 69 (R): HA 4.328 4.328 4.359 -0.031 RESID 69 (R): CA 56.056 56.056 56.327 -0.271 RESID 69 (R): CB 30.750 30.750 30.302 0.448 RESID 69 (R): H 8.043 8.043 7.780 0.263 RESID 70 (K): N 121.683 121.683 119.691 1.992 RESID 70 (K): HA 4.238 4.238 4.088 0.150 RESID 70 (K): CA 56.513 56.513 56.849 -0.336 RESID 70 (K): CB 33.011 33.011 30.735 2.276 RESID 70 (K): H 8.086 8.086 8.392 -0.306 RESID 71 (H): N 119.321 119.321 116.966 2.355 RESID 71 (H): HA 4.734 4.734 4.248 0.486 RESID 71 (H): CA 55.212 55.212 57.051 -1.839 RESID 71 (H): CB 29.332 29.332 29.620 -0.288 RESID 71 (H): H 8.410 8.410 8.513 -0.103 RESID 72 (G): N 110.453 110.453 112.487 -2.034 RESID 72 (G): CA 45.117 45.117 45.171 -0.054 RESID 72 (G): H 8.368 8.368 8.489 -0.121 RESID 73 (G): N 108.744 108.744 109.029 -0.285 RESID 73 (G): CA 44.617 44.617 45.010 -0.393 RESID 73 (G): H 8.149 8.149 7.541 0.608 RESID 74 (P): HA 4.404 4.404 4.422 -0.018 RESID 74 (P): CA 63.408 63.408 62.686 0.722 RESID 74 (P): CB 32.193 32.193 32.410 -0.217 RESID 75 (K): N 120.609 120.609 119.061 1.548 RESID 75 (K): HA 4.237 4.237 4.062 0.175 RESID 75 (K): CA 56.722 56.722 57.521 -0.799 RESID 75 (K): CB 32.833 32.833 32.307 0.526 RESID 75 (K): H 8.351 8.351 8.555 -0.204 RESID 76 (D): N 119.583 119.583 116.950 2.633 RESID 76 (D): HA 4.624 4.624 3.976 0.648 RESID 76 (D): CA 53.584 53.584 55.828 -2.244 RESID 76 (D): CB 39.083 39.083 40.368 -1.285 RESID 76 (D): H 8.223 8.223 8.721 -0.498 RESID 77 (E): N 120.900 120.900 113.023 7.877 RESID 77 (E): HA 4.332 4.332 4.302 0.030 RESID 77 (E): CA 56.224 56.224 56.795 -0.571 RESID 77 (E): CB 28.978 28.978 29.663 -0.685 RESID 77 (E): H 8.279 8.279 8.247 0.032 RESID 78 (E): N 120.207 120.207 119.729 0.478 RESID 78 (E): HA 4.268 4.268 4.369 -0.101 RESID 78 (E): CA 56.613 56.613 57.846 -1.233 RESID 78 (E): CB 28.913 28.913 30.096 -1.183 RESID 78 (E): H 8.244 8.244 8.454 -0.210 RESID 79 (R): N 121.243 121.243 118.276 2.967 RESID 79 (R): HA 4.260 4.260 4.307 -0.047 RESID 79 (R): CA 56.185 56.185 56.774 -0.589 RESID 79 (R): CB 30.924 30.924 30.022 0.902 RESID 79 (R): H 8.129 8.129 8.305 -0.176 RESID 80 (H): N 119.446 119.446 115.703 3.743 RESID 80 (H): HA 4.739 4.739 4.589 0.150 RESID 80 (H): CA 55.407 55.407 56.538 -1.131 RESID 80 (H): CB 29.241 29.241 30.816 -1.575 RESID 80 (H): H 8.449 8.449 8.026 0.423 RESID 81 (V): N 119.297 119.297 112.481 6.816 RESID 81 (V): HA 3.953 3.953 4.340 -0.387 RESID 81 (V): CA 62.886 62.886 62.033 0.853 RESID 81 (V): CB 32.615 32.615 32.690 -0.075 RESID 81 (V): H 8.170 8.170 7.299 0.871 RESID 82 (G): N 111.075 111.075 110.688 0.387 RESID 82 (G): CA 45.465 45.465 46.511 -1.046 RESID 82 (G): H 8.372 8.372 8.198 0.174 RESID 83 (D): N 118.677 118.677 115.877 2.800 RESID 83 (D): HA 4.679 4.679 4.384 0.295 RESID 83 (D): CA 53.309 53.309 55.007 -1.698 RESID 83 (D): CB 38.782 38.782 38.487 0.295 RESID 83 (D): H 8.230 8.230 8.387 -0.157 RESID 84 (L): N 121.711 121.711 111.534 10.177 RESID 84 (L): HA 4.268 4.268 4.722 -0.454 RESID 84 (L): CA 55.890 55.890 54.873 1.018 RESID 84 (L): CB 42.175 42.175 42.647 -0.472 RESID 84 (L): H 8.231 8.231 7.786 0.445 RESID 85 (G): N 107.521 107.521 108.046 -0.525 RESID 85 (G): CA 45.796 45.796 45.792 0.004 RESID 85 (G): H 8.215 8.215 7.924 0.291 RESID 86 (N): N 118.522 118.522 117.362 1.160 RESID 86 (N): HA 4.727 4.727 4.845 -0.118 RESID 86 (N): CA 53.368 53.368 53.521 -0.153 RESID 86 (N): CB 38.795 38.795 39.633 -0.838 RESID 86 (N): H 8.140 8.140 8.205 -0.065 RESID 87 (V): N 119.653 119.653 118.060 1.593 RESID 87 (V): HA 4.110 4.110 4.392 -0.282 RESID 87 (V): CA 63.404 63.404 62.511 0.893 RESID 87 (V): CB 32.401 32.401 32.025 0.376 RESID 87 (V): H 7.977 7.977 7.816 0.161 RESID 88 (T): N 115.427 115.427 114.386 1.041 RESID 88 (T): HA 4.302 4.302 4.616 -0.314 RESID 88 (T): CA 62.737 62.737 63.538 -0.801 RESID 88 (T): CB 69.424 69.424 69.036 0.388 RESID 88 (T): H 7.996 7.996 7.784 0.212 RESID 89 (A): N 125.054 125.054 123.822 1.232 RESID 89 (A): HA 4.281 4.281 4.137 0.144 RESID 89 (A): CA 52.992 52.992 55.176 -2.184 RESID 89 (A): CB 19.151 19.151 18.181 0.970 RESID 89 (A): H 8.005 8.005 8.371 -0.366 RESID 90 (D): N 117.513 117.513 112.767 4.746 RESID 90 (D): HA 4.625 4.625 4.664 -0.039 RESID 90 (D): CA 53.478 53.478 54.325 -0.847 RESID 90 (D): CB 38.348 38.348 40.651 -2.303 RESID 90 (D): H 8.173 8.173 8.526 -0.353 RESID 91 (K): N 120.988 120.988 120.149 0.839 RESID 91 (K): HA 4.226 4.226 4.388 -0.162 RESID 91 (K): CA 57.168 57.168 57.191 -0.023 RESID 91 (K): CB 32.670 32.670 33.634 -0.964 RESID 91 (K): H 8.147 8.147 7.677 0.470 RESID 92 (D): N 118.400 118.400 121.017 -2.617 RESID 92 (D): HA 4.646 4.646 4.312 0.334 RESID 92 (D): CA 53.659 53.659 57.380 -3.721 RESID 92 (D): CB 38.425 38.425 40.270 -1.845 RESID 92 (D): H 8.279 8.279 8.351 -0.072 RESID 93 (G): N 107.991 107.991 105.970 2.021 RESID 93 (G): CA 45.880 45.880 47.015 -1.135 RESID 93 (G): H 8.133 8.133 8.298 -0.165 RESID 94 (V): N 118.556 118.556 118.229 0.327 RESID 94 (V): HA 4.061 4.061 4.290 -0.229 RESID 94 (V): CA 62.865 62.865 62.461 0.404 RESID 94 (V): CB 32.529 32.529 33.750 -1.221 RESID 94 (V): H 7.840 7.840 7.615 0.225 RESID 95 (A): N 125.410 125.410 121.261 4.149 RESID 95 (A): HA 4.308 4.308 4.641 -0.333 RESID 95 (A): CA 52.890 52.890 52.060 0.830 RESID 95 (A): CB 19.276 19.276 19.087 0.189 RESID 95 (A): H 8.190 8.190 8.210 -0.020 RESID 96 (D): N 117.528 117.528 117.315 0.213 RESID 96 (D): HA 4.614 4.614 4.624 -0.010 RESID 96 (D): CA 54.145 54.145 55.165 -1.020 RESID 96 (D): CB 38.193 38.193 43.416 -5.223 RESID 96 (D): H 8.253 8.253 7.977 0.276 RESID 97 (V): N 119.362 119.362 118.749 0.613 RESID 97 (V): HA 4.048 4.048 4.179 -0.131 RESID 97 (V): CA 63.455 63.455 62.524 0.931 RESID 97 (V): CB 32.564 32.564 32.212 0.352 RESID 97 (V): H 7.935 7.935 8.468 -0.533 RESID 98 (S): N 117.866 117.866 115.971 1.895 RESID 98 (S): HA 4.530 4.530 4.482 0.048 RESID 98 (S): CA 59.185 59.185 58.583 0.602 RESID 98 (S): CB 63.579 63.579 63.831 -0.252 RESID 98 (S): H 8.103 8.103 7.855 0.248 RESID 99 (I): N 123.797 123.797 122.010 1.787 RESID 99 (I): HA 3.917 3.917 3.648 0.269 RESID 99 (I): CA 64.000 64.000 65.500 -1.500 RESID 99 (I): CB 38.001 38.001 37.850 0.151 RESID 99 (I): H 8.395 8.395 8.021 0.374 RESID 100 (E): N 120.053 120.053 117.944 2.109 RESID 100 (E): HA 4.251 4.251 3.987 0.264 RESID 100 (E): CA 59.247 59.247 59.682 -0.435 RESID 100 (E): CB 28.160 28.160 29.000 -0.840 RESID 100 (E): H 8.433 8.433 8.362 0.071 RESID 101 (D): N 116.680 116.680 117.591 -0.911 RESID 101 (D): HA 4.497 4.497 4.468 0.029 RESID 101 (D): CA 55.395 55.395 56.268 -0.873 RESID 101 (D): CB 37.691 37.691 40.835 -3.144 RESID 101 (D): H 8.339 8.339 8.279 0.060 RESID 102 (S): N 116.686 116.686 114.705 1.981 RESID 102 (S): HA 4.335 4.335 4.461 -0.126 RESID 102 (S): CA 61.843 61.843 60.695 1.148 RESID 102 (S): CB 63.396 63.396 64.022 -0.626 RESID 102 (S): H 7.999 7.999 7.767 0.232 RESID 103 (V): N 120.346 120.346 122.974 -2.628 RESID 103 (V): HA 3.816 3.816 3.864 -0.048 RESID 103 (V): CA 65.719 65.719 65.254 0.465 RESID 103 (V): CB 31.920 31.920 31.568 0.352 RESID 103 (V): H 8.004 8.004 8.540 -0.536 RESID 104 (I): N 119.732 119.732 117.674 2.058 RESID 104 (I): HA 3.890 3.890 4.181 -0.291 RESID 104 (I): CA 63.862 63.862 61.634 2.228 RESID 104 (I): CB 38.048 38.048 37.359 0.689 RESID 104 (I): H 8.009 8.009 7.387 0.622 RESID 105 (S): N 116.660 116.660 115.690 0.970 RESID 105 (S): HA 4.501 4.501 4.278 0.223 RESID 105 (S): CA 60.533 60.533 61.792 -1.260 RESID 105 (S): CB 63.459 63.459 63.031 0.428 RESID 105 (S): H 7.995 7.995 7.592 0.403 RESID 106 (L): N 122.130 122.130 119.836 2.294 RESID 106 (L): CA 56.562 56.562 57.230 -0.668 RESID 106 (L): CB 42.454 42.454 41.654 0.800 RESID 106 (L): H 8.053 8.053 8.191 -0.138 RESID 107 (S): N 113.088 113.088 110.422 2.666 RESID 107 (S): HA 4.269 4.269 4.601 -0.332 RESID 107 (S): CA 60.287 60.287 58.546 1.741 RESID 107 (S): CB 63.893 63.893 64.688 -0.795 RESID 107 (S): H 7.996 7.996 7.649 0.347 RESID 108 (G): N 109.156 109.156 107.513 1.643 RESID 108 (G): CA 45.944 45.944 45.398 0.546 RESID 108 (G): H 8.066 8.066 7.769 0.297 RESID 109 (D): N 118.500 118.500 119.118 -0.618 RESID 109 (D): CA 53.269 53.269 54.457 -1.188 RESID 109 (D): CB 38.170 38.170 41.871 -3.701 RESID 109 (D): H 8.119 8.119 7.910 0.209 RESID 110 (H): N 117.415 117.415 117.020 0.395 RESID 110 (H): HA 4.654 4.654 4.699 -0.045 RESID 110 (H): CA 56.094 56.094 57.070 -0.976 RESID 110 (H): CB 28.660 28.660 30.616 -1.956 RESID 110 (H): H 8.302 8.302 8.274 0.028 RESID 111 (C): N 118.550 118.550 117.514 1.036 RESID 111 (C): HA 4.502 4.502 4.448 0.054 RESID 111 (C): CA 59.399 59.399 59.925 -0.527 RESID 111 (C): CB 27.674 27.674 28.687 -1.013 RESID 111 (C): H 8.293 8.293 8.100 0.193 RESID 112 (I): N 121.950 121.950 120.867 1.083 RESID 112 (I): HA 4.115 4.115 4.028 0.087 RESID 112 (I): CA 62.697 62.697 63.713 -1.016 RESID 112 (I): CB 38.458 38.458 38.455 0.003 RESID 112 (I): H 8.265 8.265 8.032 0.233 RESID 113 (I): N 121.561 121.561 119.698 1.863 RESID 113 (I): HA 4.027 4.027 3.988 0.039 RESID 113 (I): CA 62.669 62.669 63.941 -1.272 RESID 113 (I): CB 38.270 38.270 38.022 0.248 RESID 113 (I): H 8.031 8.031 8.087 -0.056 RESID 114 (G): N 109.652 109.652 107.482 2.170 RESID 114 (G): CA 46.498 46.498 47.047 -0.549 RESID 114 (G): H 8.265 8.265 8.488 -0.223 RESID 115 (R): N 119.514 119.514 120.338 -0.824 RESID 115 (R): HA 4.215 4.215 4.008 0.207 RESID 115 (R): CA 57.749 57.749 59.564 -1.815 RESID 115 (R): CB 30.641 30.641 29.525 1.116 RESID 115 (R): H 8.073 8.073 8.211 -0.138 RESID 116 (T): N 113.665 113.665 115.017 -1.352 RESID 116 (T): HA 4.182 4.182 4.102 0.080 RESID 116 (T): CA 64.288 64.288 65.442 -1.155 RESID 116 (T): CB 69.277 69.277 68.360 0.917 RESID 116 (T): H 7.965 7.965 8.065 -0.100 RESID 117 (L): N 122.716 122.716 122.503 0.213 RESID 117 (L): HA 4.256 4.256 4.172 0.084 RESID 117 (L): CA 56.750 56.750 57.902 -1.152 RESID 117 (L): CB 42.374 42.374 41.990 0.384 RESID 117 (L): H 8.009 8.009 8.273 -0.264 RESID 118 (V): N 118.610 118.610 117.308 1.302 RESID 118 (V): HA 3.923 3.923 3.982 -0.059 RESID 118 (V): CA 64.159 64.159 64.119 0.040 RESID 118 (V): CB 32.290 32.290 32.305 -0.015 RESID 118 (V): H 7.805 7.805 7.576 0.229 RESID 119 (V): N 118.576 118.576 119.931 -1.355 RESID 119 (V): HA 3.952 3.952 3.780 0.172 RESID 119 (V): CA 64.233 64.233 65.866 -1.633 RESID 119 (V): CB 32.197 32.197 32.471 -0.274 RESID 119 (V): H 7.971 7.971 7.924 0.047 RESID 120 (H): N 119.988 119.988 114.508 5.480 RESID 120 (H): HA 4.618 4.618 4.702 -0.084 RESID 120 (H): CA 55.955 55.955 56.227 -0.272 RESID 120 (H): CB 28.903 28.903 32.725 -3.822 RESID 120 (H): H 8.444 8.444 8.087 0.357 RESID 121 (E): N 120.536 120.536 118.038 2.498 RESID 121 (E): HA 4.336 4.336 3.992 0.344 RESID 121 (E): CA 56.096 56.096 58.420 -2.325 RESID 121 (E): CB 28.975 28.975 28.497 0.478 RESID 121 (E): H 8.188 8.188 8.740 -0.552 RESID 122 (K): CA 56.787 56.787 58.818 -2.031 RESID 122 (K): CB 33.068 33.068 32.966 0.102 RESID 123 (A): N 124.596 124.596 117.934 6.662 RESID 123 (A): HA 4.265 4.265 4.372 -0.107 RESID 123 (A): CA 53.030 53.030 52.645 0.384 RESID 123 (A): CB 19.238 19.238 19.544 -0.306 RESID 123 (A): H 8.228 8.228 8.603 -0.375 RESID 124 (D): N 117.288 117.288 117.274 0.014 RESID 124 (D): HA 4.702 4.702 4.855 -0.153 RESID 124 (D): CA 53.276 53.276 53.410 -0.134 RESID 124 (D): CB 38.415 38.415 43.726 -5.311 RESID 124 (D): H 8.169 8.169 7.918 0.251 N HA C CA CB H RESID 3 (K): 3.444 -0.316 ----- 0.351 1.177 0.244 RESID 4 (A): 0.889 -0.127 ----- -0.743 0.273 -0.086 RESID 5 (V): 1.311 -0.371 ----- -0.512 -1.105 -0.100 RESID 6 (C): 1.423 0.042 ----- 1.295 -0.013 0.176 RESID 7 (V): 1.923 0.468 ----- 0.134 2.396 -0.483 RESID 8 (L): 2.498 ----- ----- -1.708 0.625 -0.167 RESID 9 (K): 2.497 -0.090 ----- 0.919 0.294 0.002 RESID 10 (G): 0.860 ----- ----- 0.212 ----- 0.550 RESID 11 (D): -1.958 0.089 ----- -0.366 -2.795 0.082 RESID 12 (G): -0.673 ----- ----- 1.137 ----- 0.236 RESID 13 (P): ----- 0.167 ----- -0.247 0.052 ----- RESID 14 (V): 5.002 -0.262 ----- 2.225 0.456 0.096 RESID 15 (Q): -0.501 -0.530 ----- 0.386 -0.378 -0.085 RESID 16 (G): 20.315 ----- ----- 0.227 ----- -0.023 RESID 17 (I): 1.317 -0.007 ----- 0.910 0.307 0.693 RESID 18 (I): 0.448 -0.022 ----- 0.764 0.790 0.015 RESID 19 (N): 3.053 -0.259 ----- 0.582 -1.688 0.696 RESID 20 (F): -0.009 -0.163 ----- 0.859 0.143 0.070 RESID 21 (E): -0.632 -0.376 ----- 0.539 -1.810 -0.153 RESID 22 (Q): 0.617 -0.293 ----- 0.288 -0.682 0.066 RESID 23 (K): 0.351 -0.088 ----- -0.225 0.012 0.008 RESID 24 (E): -1.385 0.098 ----- -2.402 -0.953 0.137 RESID 25 (S): 2.950 -0.359 ----- 0.869 -0.080 -0.286 RESID 26 (N): 1.726 -0.196 ----- -0.751 -2.235 0.629 RESID 27 (G): -3.221 ----- ----- -2.187 ----- -0.582 RESID 28 (P): ----- -0.230 ----- -0.165 0.997 ----- RESID 29 (V): 5.243 -0.188 ----- -0.707 -0.194 0.868 RESID 30 (K): 4.553 -0.236 ----- -1.494 -1.238 0.153 RESID 31 (V): 0.784 -0.032 ----- 0.111 0.480 -0.131 RESID 32 (W): 1.610 -0.274 ----- 2.913 -0.226 0.481 RESID 33 (G): 19.068 ----- ----- 0.815 ----- 0.631 RESID 34 (S): -0.937 -0.007 ----- -0.167 -0.163 -0.080 RESID 35 (I): 0.894 0.048 ----- -0.054 -0.064 -0.323 RESID 36 (K): ----- ----- ----- 3.480 -1.589 ----- RESID 37 (G): 21.257 ----- ----- 0.591 ----- 0.037 RESID 38 (L): -1.163 -0.021 ----- -1.188 -0.011 0.260 RESID 39 (T): -3.432 0.079 ----- -0.747 0.033 -0.403 RESID 40 (E): 0.097 -0.151 ----- 0.112 -2.160 0.195 RESID 41 (G): -0.855 ----- ----- -0.354 ----- 0.163 RESID 42 (L): 1.026 -0.249 ----- -0.810 -0.699 -0.366 RESID 43 (H): 1.564 0.070 ----- -0.091 -3.138 0.487 RESID 44 (G): 1.107 ----- ----- -0.135 ----- -0.149 RESID 45 (F): 0.307 -0.534 ----- -0.285 -1.001 -0.204 RESID 46 (H): -0.993 0.130 ----- -4.162 -2.364 0.459 RESID 47 (V): 2.740 ----- ----- -2.424 0.771 0.778 RESID 48 (H): 1.365 0.389 ----- -2.473 -1.370 1.029 RESID 49 (E): 2.205 0.336 ----- -0.855 1.090 -0.130 RESID 50 (F): 4.070 0.394 ----- -1.836 1.580 -0.678 RESID 51 (G): 2.169 ----- ----- -0.688 ----- 0.264 RESID 52 (D): -3.327 0.020 ----- -0.143 -2.856 -0.060 RESID 53 (N): 2.865 0.220 ----- -2.827 1.424 -0.904 RESID 54 (T): 2.499 -0.300 ----- 0.160 -0.336 -0.261 RESID 55 (A): 2.690 0.446 ----- -0.923 2.075 0.218 RESID 56 (G): 4.896 ----- ----- -0.767 ----- -0.572 RESID 57 (C): 2.037 -0.183 ----- -0.156 -0.220 -0.435 RESID 58 (T): 4.192 -0.011 ----- -0.484 0.677 0.478 RESID 59 (S): 2.966 -0.043 ----- -0.829 0.282 0.185 RESID 60 (A): 3.570 -0.183 ----- 1.050 0.374 0.067 RESID 61 (G): -1.136 ----- ----- 0.697 ----- 0.625 RESID 62 (P): ----- 0.295 ----- -0.950 3.303 ----- RESID 63 (H): 0.630 0.259 ----- -0.612 -0.577 1.187 RESID 64 (F): 0.021 -0.071 ----- -0.118 0.653 -0.143 RESID 65 (N): 5.689 -0.046 ----- -1.560 0.002 0.606 RESID 66 (P): ----- ----- ----- -0.662 -0.295 ----- RESID 67 (L): 1.889 -0.386 ----- 0.722 -0.479 0.431 RESID 68 (S): 1.597 0.138 ----- -1.246 0.861 -0.833 RESID 69 (R): 8.921 -0.031 ----- -0.271 0.448 0.263 RESID 70 (K): 1.992 0.150 ----- -0.336 2.276 -0.306 RESID 71 (H): 2.355 0.486 ----- -1.839 -0.288 -0.103 RESID 72 (G): -2.034 ----- ----- -0.054 ----- -0.121 RESID 73 (G): -0.285 ----- ----- -0.393 ----- 0.608 RESID 74 (P): ----- -0.018 ----- 0.722 -0.217 ----- RESID 75 (K): 1.548 0.175 ----- -0.799 0.526 -0.204 RESID 76 (D): 2.633 0.648 ----- -2.244 -1.285 -0.498 RESID 77 (E): 7.877 0.030 ----- -0.571 -0.685 0.032 RESID 78 (E): 0.478 -0.101 ----- -1.233 -1.183 -0.210 RESID 79 (R): 2.967 -0.047 ----- -0.589 0.902 -0.176 RESID 80 (H): 3.743 0.150 ----- -1.131 -1.575 0.423 RESID 81 (V): 6.816 -0.387 ----- 0.853 -0.075 0.871 RESID 82 (G): 0.387 ----- ----- -1.046 ----- 0.174 RESID 83 (D): 2.800 0.295 ----- -1.698 0.295 -0.157 RESID 84 (L): 10.177 -0.454 ----- 1.018 -0.472 0.445 RESID 85 (G): -0.525 ----- ----- 0.004 ----- 0.291 RESID 86 (N): 1.160 -0.118 ----- -0.153 -0.838 -0.065 RESID 87 (V): 1.593 -0.282 ----- 0.893 0.376 0.161 RESID 88 (T): 1.041 -0.314 ----- -0.801 0.388 0.212 RESID 89 (A): 1.232 0.144 ----- -2.184 0.970 -0.366 RESID 90 (D): 4.746 -0.039 ----- -0.847 -2.303 -0.353 RESID 91 (K): 0.839 -0.162 ----- -0.023 -0.964 0.470 RESID 92 (D): -2.617 0.334 ----- -3.721 -1.845 -0.072 RESID 93 (G): 2.021 ----- ----- -1.135 ----- -0.165 RESID 94 (V): 0.327 -0.229 ----- 0.404 -1.221 0.225 RESID 95 (A): 4.149 -0.333 ----- 0.830 0.189 -0.020 RESID 96 (D): 0.213 -0.010 ----- -1.020 -5.223 0.276 RESID 97 (V): 0.613 -0.131 ----- 0.931 0.352 -0.533 RESID 98 (S): 1.895 0.048 ----- 0.602 -0.252 0.248 RESID 99 (I): 1.787 0.269 ----- -1.500 0.151 0.374 RESID 100 (E): 2.109 0.264 ----- -0.435 -0.840 0.071 RESID 101 (D): -0.911 0.029 ----- -0.873 -3.144 0.060 RESID 102 (S): 1.981 -0.126 ----- 1.148 -0.626 0.232 RESID 103 (V): -2.628 -0.048 ----- 0.465 0.352 -0.536 RESID 104 (I): 2.058 -0.291 ----- 2.228 0.689 0.622 RESID 105 (S): 0.970 0.223 ----- -1.260 0.428 0.403 RESID 106 (L): 2.294 ----- ----- -0.668 0.800 -0.138 RESID 107 (S): 2.666 -0.332 ----- 1.741 -0.795 0.347 RESID 108 (G): 1.643 ----- ----- 0.546 ----- 0.297 RESID 109 (D): -0.618 ----- ----- -1.188 -3.701 0.209 RESID 110 (H): 0.395 -0.045 ----- -0.976 -1.956 0.028 RESID 111 (C): 1.036 0.054 ----- -0.527 -1.013 0.193 RESID 112 (I): 1.083 0.087 ----- -1.016 0.003 0.233 RESID 113 (I): 1.863 0.039 ----- -1.272 0.248 -0.056 RESID 114 (G): 2.170 ----- ----- -0.549 ----- -0.223 RESID 115 (R): -0.824 0.207 ----- -1.815 1.116 -0.138 RESID 116 (T): -1.352 0.080 ----- -1.155 0.917 -0.100 RESID 117 (L): 0.213 0.084 ----- -1.152 0.384 -0.264 RESID 118 (V): 1.302 -0.059 ----- 0.040 -0.015 0.229 RESID 119 (V): -1.355 0.172 ----- -1.633 -0.274 0.047 RESID 120 (H): 5.480 -0.084 ----- -0.272 -3.822 0.357 RESID 121 (E): 2.498 0.344 ----- -2.325 0.478 -0.552 RESID 122 (K): ----- ----- ----- -2.031 0.102 ----- RESID 123 (A): 6.662 -0.107 ----- 0.384 -0.306 -0.375 RESID 124 (D): 0.014 -0.153 ----- -0.134 -5.311 0.251 DATA CS_STAT_INFO N RMS: 4.293 ppm Count: 116 Average Difference: -2.050 +/- 3.789 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 134 Average Difference: 0.012 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 123 Average Difference: 0.387 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 105 Average Difference: 0.351 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 116 Average Difference: -0.075 +/- 0.384 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.102 114.102 114.958 -0.856 RESID 2 (T): HA 4.279 4.279 4.288 -0.009 RESID 2 (T): CA 62.284 62.284 63.556 -1.272 RESID 2 (T): CB 69.857 69.857 69.142 0.715 RESID 2 (T): H 8.114 8.114 8.209 -0.095 RESID 3 (K): N 123.285 123.285 118.863 4.422 RESID 3 (K): HA 4.281 4.281 4.534 -0.253 RESID 3 (K): CA 56.818 56.818 56.370 0.448 RESID 3 (K): CB 33.007 33.007 30.832 2.175 RESID 3 (K): H 8.244 8.244 7.768 0.476 RESID 4 (A): N 123.571 123.571 123.088 0.483 RESID 4 (A): HA 4.282 4.282 4.335 -0.053 RESID 4 (A): CA 52.906 52.906 53.461 -0.555 RESID 4 (A): CB 19.274 19.274 18.499 0.775 RESID 4 (A): H 8.043 8.043 8.164 -0.121 RESID 5 (V): N 117.713 117.713 115.838 1.875 RESID 5 (V): HA 4.005 4.005 4.295 -0.290 RESID 5 (V): CA 63.247 63.247 63.677 -0.430 RESID 5 (V): CB 32.563 32.563 34.078 -1.515 RESID 5 (V): H 7.954 7.954 8.040 -0.086 RESID 6 (C): N 121.534 121.534 119.982 1.552 RESID 6 (C): HA 4.607 4.607 4.534 0.073 RESID 6 (C): CA 59.415 59.415 58.963 0.452 RESID 6 (C): CB 27.718 27.718 27.347 0.371 RESID 6 (C): H 8.159 8.159 8.111 0.048 RESID 7 (V): N 121.442 121.442 120.618 0.824 RESID 7 (V): HA 4.264 4.264 3.654 0.610 RESID 7 (V): CA 63.142 63.142 63.304 -0.162 RESID 7 (V): CB 32.454 32.454 30.167 2.287 RESID 7 (V): H 8.051 8.051 8.857 -0.806 RESID 8 (L): N 122.905 122.905 117.180 5.725 RESID 8 (L): CA 55.503 55.503 56.917 -1.414 RESID 8 (L): CB 42.320 42.320 41.649 0.671 RESID 8 (L): H 8.028 8.028 7.995 0.033 RESID 9 (K): N 120.185 120.185 117.816 2.369 RESID 9 (K): HA 4.239 4.239 4.379 -0.140 RESID 9 (K): CA 56.817 56.817 56.369 0.448 RESID 9 (K): CB 33.156 33.156 32.359 0.797 RESID 9 (K): H 8.005 8.005 7.748 0.257 RESID 10 (G): N 108.482 108.482 107.998 0.484 RESID 10 (G): CA 45.474 45.474 44.982 0.492 RESID 10 (G): H 8.492 8.492 7.701 0.791 RESID 11 (D): N 118.480 118.480 120.819 -2.339 RESID 11 (D): HA 4.759 4.759 4.734 0.025 RESID 11 (D): CA 53.202 53.202 53.639 -0.437 RESID 11 (D): CB 38.839 38.839 42.317 -3.478 RESID 11 (D): H 8.177 8.177 8.219 -0.042 RESID 12 (G): N 109.077 109.077 109.697 -0.620 RESID 12 (G): CA 46.143 46.143 45.108 1.035 RESID 12 (G): H 8.397 8.397 8.227 0.170 RESID 13 (P): HA 4.423 4.423 4.314 0.109 RESID 13 (P): CA 64.749 64.749 65.064 -0.315 RESID 13 (P): CB 32.213 32.213 32.278 -0.065 RESID 14 (V): N 116.976 116.976 111.745 5.231 RESID 14 (V): HA 3.763 3.763 4.073 -0.310 RESID 14 (V): CA 65.607 65.607 64.002 1.605 RESID 14 (V): CB 31.548 31.548 31.759 -0.211 RESID 14 (V): H 7.931 7.931 7.816 0.115 RESID 15 (Q): N 120.074 120.074 120.446 -0.372 RESID 15 (Q): HA 4.002 4.002 4.504 -0.502 RESID 15 (Q): CA 58.533 58.533 58.320 0.213 RESID 15 (Q): CB 28.387 28.387 28.770 -0.383 RESID 15 (Q): H 8.184 8.184 8.327 -0.143 RESID 16 (G): N 127.937 127.937 107.774 20.163 RESID 16 (G): CA 46.945 46.945 46.962 -0.018 RESID 16 (G): H 8.270 8.270 8.360 -0.090 RESID 17 (I): N 121.982 121.982 120.914 1.068 RESID 17 (I): HA 3.890 3.890 4.060 -0.170 RESID 17 (I): CA 64.622 64.622 63.788 0.834 RESID 17 (I): CB 38.072 38.072 37.831 0.241 RESID 17 (I): H 7.934 7.934 7.407 0.527 RESID 18 (I): N 120.869 120.869 120.434 0.435 RESID 18 (I): HA 3.763 3.763 3.830 -0.067 RESID 18 (I): CA 64.717 64.717 63.948 0.769 RESID 18 (I): CB 37.833 37.833 37.294 0.539 RESID 18 (I): H 8.007 8.007 7.937 0.070 RESID 19 (N): N 118.523 118.523 116.829 1.694 RESID 19 (N): HA 4.485 4.485 4.638 -0.153 RESID 19 (N): CA 55.719 55.719 55.158 0.561 RESID 19 (N): CB 38.405 38.405 38.909 -0.504 RESID 19 (N): H 8.388 8.388 7.828 0.560 RESID 20 (F): N 120.599 120.599 120.977 -0.378 RESID 20 (F): HA 4.306 4.306 4.423 -0.117 RESID 20 (F): CA 61.018 61.018 60.386 0.632 RESID 20 (F): CB 39.469 39.469 39.544 -0.075 RESID 20 (F): H 8.049 8.049 7.763 0.286 RESID 21 (E): N 118.658 118.658 119.393 -0.735 RESID 21 (E): HA 3.865 3.865 4.249 -0.384 RESID 21 (E): CA 58.894 58.894 58.487 0.407 RESID 21 (E): CB 27.778 27.778 29.646 -1.868 RESID 21 (E): H 8.415 8.415 8.572 -0.157 RESID 22 (Q): N 117.512 117.512 117.170 0.342 RESID 22 (Q): HA 4.018 4.018 4.317 -0.299 RESID 22 (Q): CA 58.017 58.017 57.907 0.109 RESID 22 (Q): CB 29.013 29.013 29.699 -0.686 RESID 22 (Q): H 8.174 8.174 8.071 0.103 RESID 23 (K): N 118.902 118.902 119.264 -0.362 RESID 23 (K): HA 4.189 4.189 4.237 -0.048 RESID 23 (K): CA 57.620 57.620 57.894 -0.274 RESID 23 (K): CB 32.803 32.803 32.658 0.145 RESID 23 (K): H 7.752 7.752 7.813 -0.061 RESID 24 (E): N 117.945 117.945 118.424 -0.479 RESID 24 (E): HA 4.263 4.263 4.332 -0.069 RESID 24 (E): CA 56.058 56.058 57.400 -1.342 RESID 24 (E): CB 28.542 28.542 29.586 -1.044 RESID 24 (E): H 7.816 7.816 7.800 0.016 RESID 25 (S): N 114.711 114.711 113.377 1.334 RESID 25 (S): HA 4.291 4.291 4.639 -0.348 RESID 25 (S): CA 59.316 59.316 58.800 0.516 RESID 25 (S): CB 63.793 63.793 63.298 0.495 RESID 25 (S): H 7.923 7.923 7.491 0.432 RESID 26 (N): N 119.305 119.305 117.568 1.737 RESID 26 (N): HA 4.776 4.776 4.741 0.035 RESID 26 (N): CA 53.446 53.446 54.931 -1.484 RESID 26 (N): CB 39.173 39.173 39.993 -0.820 RESID 26 (N): H 8.122 8.122 7.869 0.253 RESID 27 (G): N 108.196 108.196 110.605 -2.409 RESID 27 (G): CA 45.810 45.810 46.026 -0.216 RESID 27 (G): H 8.073 8.073 8.216 -0.143 RESID 28 (P): HA 4.260 4.260 4.697 -0.437 RESID 28 (P): CA 63.997 63.997 64.206 -0.209 RESID 28 (P): CB 32.294 32.294 29.975 2.319 RESID 29 (V): N 120.509 120.509 116.890 3.619 RESID 29 (V): HA 3.956 3.956 4.143 -0.187 RESID 29 (V): CA 63.818 63.818 62.984 0.834 RESID 29 (V): CB 32.351 32.351 33.494 -1.143 RESID 29 (V): H 7.891 7.891 8.178 -0.287 RESID 30 (K): N 123.745 123.745 118.743 5.002 RESID 30 (K): HA 4.317 4.317 4.398 -0.081 RESID 30 (K): CA 57.432 57.432 58.084 -0.652 RESID 30 (K): CB 32.414 32.414 33.718 -1.304 RESID 30 (K): H 8.276 8.276 7.611 0.665 RESID 31 (V): N 119.301 119.301 119.904 -0.603 RESID 31 (V): HA 3.877 3.877 3.812 0.065 RESID 31 (V): CA 64.946 64.946 66.018 -1.072 RESID 31 (V): CB 32.163 32.163 31.269 0.894 RESID 31 (V): H 8.090 8.090 7.723 0.367 RESID 32 (W): N 121.167 121.167 120.436 0.731 RESID 32 (W): HA 4.557 4.557 4.427 0.130 RESID 32 (W): CA 59.291 59.291 58.950 0.341 RESID 32 (W): CB 29.861 29.861 29.544 0.317 RESID 32 (W): H 8.123 8.123 8.137 -0.014 RESID 33 (G): N 126.289 126.289 103.328 22.961 RESID 33 (G): CA 46.948 46.948 44.941 2.007 RESID 33 (G): H 8.230 8.230 7.803 0.427 RESID 34 (S): N 116.831 116.831 117.748 -0.917 RESID 34 (S): HA 4.420 4.420 4.578 -0.158 RESID 34 (S): CA 60.973 60.973 61.399 -0.426 RESID 34 (S): CB 63.594 63.594 63.570 0.024 RESID 34 (S): H 7.842 7.842 8.501 -0.659 RESID 35 (I): N 120.855 120.855 117.551 3.304 RESID 35 (I): HA 3.848 3.848 3.870 -0.022 RESID 35 (I): CA 63.911 63.911 63.647 0.264 RESID 35 (I): CB 37.785 37.785 37.784 0.001 RESID 35 (I): H 7.962 7.962 7.628 0.334 RESID 36 (K): CA 59.341 59.341 56.042 3.299 RESID 36 (K): CB 31.799 31.799 33.119 -1.320 RESID 37 (G): N 127.648 127.648 107.759 19.889 RESID 37 (G): CA 46.624 46.624 45.924 0.700 RESID 37 (G): H 8.067 8.067 8.197 -0.130 RESID 38 (L): N 121.080 121.080 122.589 -1.509 RESID 38 (L): HA 4.192 4.192 4.231 -0.039 RESID 38 (L): CA 57.365 57.365 58.478 -1.113 RESID 38 (L): CB 42.553 42.553 42.562 -0.009 RESID 38 (L): H 7.838 7.838 7.740 0.098 RESID 39 (T): N 108.219 108.219 112.516 -4.297 RESID 39 (T): HA 4.286 4.286 4.165 0.121 RESID 39 (T): CA 64.464 64.464 66.318 -1.854 RESID 39 (T): CB 69.053 69.053 68.538 0.515 RESID 39 (T): H 7.887 7.887 8.226 -0.339 RESID 40 (E): N 120.404 120.404 120.765 -0.361 RESID 40 (E): HA 4.187 4.187 4.293 -0.106 RESID 40 (E): CA 57.782 57.782 57.575 0.207 RESID 40 (E): CB 28.112 28.112 29.819 -1.707 RESID 40 (E): H 7.793 7.793 7.672 0.121 RESID 41 (G): N 107.101 107.101 106.477 0.624 RESID 41 (G): CA 45.809 45.809 45.710 0.099 RESID 41 (G): H 8.117 8.117 7.699 0.417 RESID 42 (L): N 119.986 119.986 119.933 0.053 RESID 42 (L): HA 4.262 4.262 5.086 -0.824 RESID 42 (L): CA 55.684 55.684 56.458 -0.774 RESID 42 (L): CB 42.060 42.060 43.482 -1.422 RESID 42 (L): H 7.718 7.718 8.209 -0.491 RESID 43 (H): N 116.877 116.877 114.691 2.186 RESID 43 (H): HA 4.574 4.574 4.875 -0.301 RESID 43 (H): CA 56.492 56.492 56.715 -0.223 RESID 43 (H): CB 28.656 28.656 31.925 -3.269 RESID 43 (H): H 8.142 8.142 7.771 0.371 RESID 44 (G): N 108.027 108.027 105.783 2.244 RESID 44 (G): CA 45.566 45.566 45.343 0.223 RESID 44 (G): H 8.381 8.381 8.094 0.287 RESID 45 (F): N 119.781 119.781 117.285 2.496 RESID 45 (F): HA 4.495 4.495 4.595 -0.100 RESID 45 (F): CA 58.237 58.237 58.962 -0.725 RESID 45 (F): CB 39.916 39.916 38.817 1.099 RESID 45 (F): H 7.799 7.799 7.751 0.048 RESID 46 (H): N 119.576 119.576 118.428 1.148 RESID 46 (H): HA 4.611 4.611 4.470 0.141 RESID 46 (H): CA 55.147 55.147 57.958 -2.811 RESID 46 (H): CB 29.233 29.233 30.887 -1.654 RESID 46 (H): H 8.203 8.203 8.274 -0.071 RESID 47 (V): N 120.726 120.726 115.552 5.174 RESID 47 (V): CA 62.976 62.976 64.908 -1.932 RESID 47 (V): CB 32.303 32.303 32.235 0.068 RESID 47 (V): H 8.178 8.178 7.458 0.720 RESID 48 (H): N 118.055 118.055 115.302 2.753 RESID 48 (H): HA 4.652 4.652 4.699 -0.047 RESID 48 (H): CA 55.094 55.094 54.420 0.674 RESID 48 (H): CB 29.017 29.017 29.366 -0.349 RESID 48 (H): H 8.439 8.439 7.939 0.500 RESID 49 (E): N 119.231 119.231 120.509 -1.278 RESID 49 (E): HA 4.358 4.358 3.909 0.449 RESID 49 (E): CA 56.408 56.408 59.515 -3.107 RESID 49 (E): CB 28.978 28.978 29.539 -0.561 RESID 49 (E): H 8.173 8.173 8.182 -0.009 RESID 50 (F): N 119.140 119.140 116.104 3.036 RESID 50 (F): HA 4.616 4.616 4.619 -0.003 RESID 50 (F): CA 57.761 57.761 58.196 -0.435 RESID 50 (F): CB 39.663 39.663 39.682 -0.019 RESID 50 (F): H 8.045 8.045 7.773 0.272 RESID 51 (G): N 108.952 108.952 108.250 0.702 RESID 51 (G): CA 45.456 45.456 45.593 -0.137 RESID 51 (G): H 8.242 8.242 8.346 -0.104 RESID 52 (D): N 119.033 119.033 121.753 -2.720 RESID 52 (D): HA 4.682 4.682 4.783 -0.101 RESID 52 (D): CA 53.572 53.572 53.574 -0.002 RESID 52 (D): CB 38.813 38.813 41.515 -2.702 RESID 52 (D): H 8.251 8.251 8.118 0.133 RESID 53 (N): N 120.466 120.466 117.810 2.656 RESID 53 (N): HA 4.618 4.618 4.391 0.227 RESID 53 (N): CA 52.912 52.912 56.007 -3.095 RESID 53 (N): CB 38.973 38.973 37.700 1.273 RESID 53 (N): H 7.918 7.918 8.174 -0.256 RESID 54 (T): N 113.893 113.893 111.081 2.812 RESID 54 (T): HA 4.274 4.274 4.462 -0.188 RESID 54 (T): CA 62.121 62.121 61.720 0.401 RESID 54 (T): CB 69.696 69.696 70.852 -1.156 RESID 54 (T): H 8.026 8.026 8.241 -0.215 RESID 55 (A): N 125.777 125.777 123.048 2.729 RESID 55 (A): HA 4.384 4.384 3.895 0.489 RESID 55 (A): CA 52.655 52.655 53.508 -0.853 RESID 55 (A): CB 19.478 19.478 17.521 1.957 RESID 55 (A): H 8.176 8.176 7.842 0.334 RESID 56 (G): N 107.810 107.810 102.929 4.881 RESID 56 (G): CA 44.634 44.634 44.904 -0.270 RESID 56 (G): H 8.048 8.048 8.326 -0.278 RESID 57 (C): N 118.586 118.586 117.467 1.119 RESID 57 (C): HA 4.574 4.574 4.639 -0.065 RESID 57 (C): CA 58.627 58.627 58.342 0.285 RESID 57 (C): CB 28.122 28.122 28.945 -0.824 RESID 57 (C): H 8.122 8.122 8.431 -0.309 RESID 58 (T): N 116.035 116.035 111.988 4.047 RESID 58 (T): HA 4.382 4.382 4.316 0.066 RESID 58 (T): CA 62.006 62.006 62.068 -0.062 RESID 58 (T): CB 69.822 69.822 69.056 0.766 RESID 58 (T): H 8.201 8.201 7.678 0.523 RESID 59 (S): N 117.834 117.834 113.343 4.491 RESID 59 (S): HA 4.425 4.425 4.305 0.120 RESID 59 (S): CA 58.376 58.376 58.705 -0.329 RESID 59 (S): CB 63.969 63.969 63.384 0.585 RESID 59 (S): H 8.173 8.173 7.566 0.607 RESID 60 (A): N 125.777 125.777 123.782 1.995 RESID 60 (A): HA 4.360 4.360 3.868 0.492 RESID 60 (A): CA 52.534 52.534 53.283 -0.749 RESID 60 (A): CB 19.583 19.583 18.574 1.009 RESID 60 (A): H 8.201 8.201 8.155 0.046 RESID 61 (G): N 107.119 107.119 107.609 -0.490 RESID 61 (G): CA 43.747 43.747 44.460 -0.713 RESID 61 (G): H 7.958 7.958 7.539 0.419 RESID 62 (P): HA 4.452 4.452 4.404 0.048 RESID 62 (P): CA 62.358 62.358 63.111 -0.753 RESID 62 (P): CB 32.638 32.638 33.051 -0.413 RESID 63 (H): N 118.969 118.969 115.554 3.415 RESID 63 (H): HA 4.756 4.756 4.434 0.322 RESID 63 (H): CA 54.997 54.997 57.096 -2.099 RESID 63 (H): CB 29.147 29.147 29.817 -0.670 RESID 63 (H): H 8.642 8.642 8.746 -0.104 RESID 64 (F): N 121.743 121.743 119.402 2.341 RESID 64 (F): HA 4.597 4.597 4.767 -0.170 RESID 64 (F): CA 57.508 57.508 56.814 0.694 RESID 64 (F): CB 40.011 40.011 39.134 0.877 RESID 64 (F): H 8.318 8.318 8.330 -0.012 RESID 65 (N): N 122.466 122.466 121.332 1.134 RESID 65 (N): HA 4.894 4.894 5.159 -0.265 RESID 65 (N): CA 50.669 50.669 50.038 0.631 RESID 65 (N): CB 39.177 39.177 39.211 -0.034 RESID 65 (N): H 8.314 8.314 7.928 0.386 RESID 66 (P): CA 63.748 63.748 63.510 0.238 RESID 66 (P): CB 32.145 32.145 30.007 2.138 RESID 67 (L): N 119.364 119.364 111.460 7.904 RESID 67 (L): HA 4.273 4.273 4.569 -0.296 RESID 67 (L): CA 55.411 55.411 55.848 -0.437 RESID 67 (L): CB 41.729 41.729 41.595 0.134 RESID 67 (L): H 7.997 7.997 8.114 -0.117 RESID 68 (S): N 115.077 115.077 114.893 0.184 RESID 68 (S): HA 4.337 4.337 4.592 -0.255 RESID 68 (S): CA 58.658 58.658 58.424 0.234 RESID 68 (S): CB 63.815 63.815 63.808 0.007 RESID 68 (S): H 7.814 7.814 7.986 -0.172 RESID 69 (R): N 122.421 122.421 116.670 5.751 RESID 69 (R): HA 4.328 4.328 4.218 0.110 RESID 69 (R): CA 56.056 56.056 56.598 -0.542 RESID 69 (R): CB 30.750 30.750 29.348 1.402 RESID 69 (R): H 8.043 8.043 7.801 0.242 RESID 70 (K): N 121.683 121.683 122.072 -0.389 RESID 70 (K): HA 4.238 4.238 3.819 0.419 RESID 70 (K): CA 56.513 56.513 59.694 -3.181 RESID 70 (K): CB 33.011 33.011 32.089 0.922 RESID 70 (K): H 8.086 8.086 8.280 -0.194 RESID 71 (H): N 119.321 119.321 114.690 4.631 RESID 71 (H): HA 4.734 4.734 4.308 0.426 RESID 71 (H): CA 55.212 55.212 57.577 -2.365 RESID 71 (H): CB 29.332 29.332 29.367 -0.035 RESID 71 (H): H 8.410 8.410 7.659 0.751 RESID 72 (G): N 110.453 110.453 102.181 8.272 RESID 72 (G): CA 45.117 45.117 44.493 0.624 RESID 72 (G): H 8.368 8.368 8.088 0.280 RESID 73 (G): N 108.744 108.744 109.698 -0.954 RESID 73 (G): CA 44.617 44.617 44.748 -0.131 RESID 73 (G): H 8.149 8.149 7.603 0.546 RESID 74 (P): HA 4.404 4.404 4.454 -0.050 RESID 74 (P): CA 63.408 63.408 63.720 -0.312 RESID 74 (P): CB 32.193 32.193 32.520 -0.327 RESID 75 (K): N 120.609 120.609 116.941 3.668 RESID 75 (K): HA 4.237 4.237 4.116 0.121 RESID 75 (K): CA 56.722 56.722 57.278 -0.556 RESID 75 (K): CB 32.833 32.833 30.998 1.835 RESID 75 (K): H 8.351 8.351 7.934 0.417 RESID 76 (D): N 119.583 119.583 115.909 3.674 RESID 76 (D): HA 4.624 4.624 3.768 0.856 RESID 76 (D): CA 53.584 53.584 55.858 -2.274 RESID 76 (D): CB 39.083 39.083 39.888 -0.805 RESID 76 (D): H 8.223 8.223 8.859 -0.636 RESID 77 (E): N 120.900 120.900 113.359 7.541 RESID 77 (E): HA 4.332 4.332 4.316 0.016 RESID 77 (E): CA 56.224 56.224 56.459 -0.235 RESID 77 (E): CB 28.978 28.978 30.296 -1.318 RESID 77 (E): H 8.279 8.279 8.207 0.072 RESID 78 (E): N 120.207 120.207 119.976 0.231 RESID 78 (E): HA 4.268 4.268 4.443 -0.175 RESID 78 (E): CA 56.613 56.613 57.926 -1.313 RESID 78 (E): CB 28.913 28.913 30.188 -1.275 RESID 78 (E): H 8.244 8.244 8.261 -0.017 RESID 79 (R): N 121.243 121.243 118.075 3.168 RESID 79 (R): HA 4.260 4.260 4.265 -0.005 RESID 79 (R): CA 56.185 56.185 57.290 -1.105 RESID 79 (R): CB 30.924 30.924 30.145 0.779 RESID 79 (R): H 8.129 8.129 8.349 -0.220 RESID 80 (H): N 119.446 119.446 116.533 2.913 RESID 80 (H): HA 4.739 4.739 4.544 0.195 RESID 80 (H): CA 55.407 55.407 57.369 -1.962 RESID 80 (H): CB 29.241 29.241 30.647 -1.406 RESID 80 (H): H 8.449 8.449 8.218 0.231 RESID 81 (V): N 119.297 119.297 112.726 6.571 RESID 81 (V): HA 3.953 3.953 4.452 -0.499 RESID 81 (V): CA 62.886 62.886 61.531 1.355 RESID 81 (V): CB 32.615 32.615 33.685 -1.070 RESID 81 (V): H 8.170 8.170 7.432 0.738 RESID 82 (G): N 111.075 111.075 112.025 -0.950 RESID 82 (G): CA 45.465 45.465 47.177 -1.712 RESID 82 (G): H 8.372 8.372 8.053 0.319 RESID 83 (D): N 118.677 118.677 122.036 -3.359 RESID 83 (D): HA 4.679 4.679 4.562 0.117 RESID 83 (D): CA 53.309 53.309 54.953 -1.644 RESID 83 (D): CB 38.782 38.782 38.693 0.089 RESID 83 (D): H 8.230 8.230 8.705 -0.475 RESID 84 (L): N 121.711 121.711 112.908 8.803 RESID 84 (L): HA 4.268 4.268 4.747 -0.479 RESID 84 (L): CA 55.890 55.890 54.803 1.087 RESID 84 (L): CB 42.175 42.175 42.041 0.134 RESID 84 (L): H 8.231 8.231 7.796 0.435 RESID 85 (G): N 107.521 107.521 107.595 -0.074 RESID 85 (G): CA 45.796 45.796 46.377 -0.581 RESID 85 (G): H 8.215 8.215 7.786 0.429 RESID 86 (N): N 118.522 118.522 120.047 -1.525 RESID 86 (N): HA 4.727 4.727 4.873 -0.146 RESID 86 (N): CA 53.368 53.368 55.450 -2.083 RESID 86 (N): CB 38.795 38.795 40.114 -1.319 RESID 86 (N): H 8.140 8.140 8.387 -0.247 RESID 87 (V): N 119.653 119.653 117.941 1.712 RESID 87 (V): HA 4.110 4.110 4.158 -0.048 RESID 87 (V): CA 63.404 63.404 63.327 0.077 RESID 87 (V): CB 32.401 32.401 31.481 0.920 RESID 87 (V): H 7.977 7.977 8.354 -0.377 RESID 88 (T): N 115.427 115.427 116.432 -1.005 RESID 88 (T): HA 4.302 4.302 4.300 0.002 RESID 88 (T): CA 62.737 62.737 62.374 0.363 RESID 88 (T): CB 69.424 69.424 69.173 0.251 RESID 88 (T): H 7.996 7.996 8.138 -0.142 RESID 89 (A): N 125.054 125.054 123.416 1.638 RESID 89 (A): HA 4.281 4.281 4.012 0.269 RESID 89 (A): CA 52.992 52.992 52.676 0.316 RESID 89 (A): CB 19.151 19.151 17.157 1.994 RESID 89 (A): H 8.005 8.005 7.904 0.101 RESID 90 (D): N 117.513 117.513 117.053 0.460 RESID 90 (D): HA 4.625 4.625 4.276 0.349 RESID 90 (D): CA 53.478 53.478 55.061 -1.583 RESID 90 (D): CB 38.348 38.348 39.940 -1.592 RESID 90 (D): H 8.173 8.173 8.043 0.130 RESID 91 (K): N 120.988 120.988 120.913 0.075 RESID 91 (K): HA 4.226 4.226 4.339 -0.113 RESID 91 (K): CA 57.168 57.168 57.770 -0.602 RESID 91 (K): CB 32.670 32.670 33.370 -0.700 RESID 91 (K): H 8.147 8.147 7.992 0.155 RESID 92 (D): N 118.400 118.400 118.287 0.113 RESID 92 (D): HA 4.646 4.646 4.690 -0.044 RESID 92 (D): CA 53.659 53.659 55.731 -2.072 RESID 92 (D): CB 38.425 38.425 41.502 -3.077 RESID 92 (D): H 8.279 8.279 8.136 0.143 RESID 93 (G): N 107.991 107.991 105.788 2.203 RESID 93 (G): CA 45.880 45.880 45.349 0.531 RESID 93 (G): H 8.133 8.133 8.311 -0.178 RESID 94 (V): N 118.556 118.556 118.271 0.285 RESID 94 (V): HA 4.061 4.061 4.236 -0.175 RESID 94 (V): CA 62.865 62.865 63.199 -0.334 RESID 94 (V): CB 32.529 32.529 32.730 -0.202 RESID 94 (V): H 7.840 7.840 7.685 0.155 RESID 95 (A): N 125.410 125.410 121.553 3.857 RESID 95 (A): HA 4.308 4.308 4.682 -0.374 RESID 95 (A): CA 52.890 52.890 52.870 0.020 RESID 95 (A): CB 19.276 19.276 19.091 0.185 RESID 95 (A): H 8.190 8.190 7.943 0.247 RESID 96 (D): N 117.528 117.528 116.719 0.809 RESID 96 (D): HA 4.614 4.614 4.628 -0.014 RESID 96 (D): CA 54.145 54.145 55.764 -1.619 RESID 96 (D): CB 38.193 38.193 42.378 -4.185 RESID 96 (D): H 8.253 8.253 8.094 0.159 RESID 97 (V): N 119.362 119.362 119.394 -0.032 RESID 97 (V): HA 4.048 4.048 4.093 -0.045 RESID 97 (V): CA 63.455 63.455 63.589 -0.134 RESID 97 (V): CB 32.564 32.564 32.469 0.095 RESID 97 (V): H 7.935 7.935 7.844 0.091 RESID 98 (S): N 117.866 117.866 114.217 3.649 RESID 98 (S): HA 4.530 4.530 4.489 0.041 RESID 98 (S): CA 59.185 59.185 58.945 0.240 RESID 98 (S): CB 63.579 63.579 63.600 -0.021 RESID 98 (S): H 8.103 8.103 7.820 0.283 RESID 99 (I): N 123.797 123.797 120.923 2.874 RESID 99 (I): HA 3.917 3.917 3.719 0.198 RESID 99 (I): CA 64.000 64.000 64.342 -0.342 RESID 99 (I): CB 38.001 38.001 37.008 0.993 RESID 99 (I): H 8.395 8.395 8.376 0.019 RESID 100 (E): N 120.053 120.053 118.776 1.277 RESID 100 (E): HA 4.251 4.251 4.027 0.224 RESID 100 (E): CA 59.247 59.247 59.629 -0.382 RESID 100 (E): CB 28.160 28.160 29.270 -1.110 RESID 100 (E): H 8.433 8.433 8.280 0.153 RESID 101 (D): N 116.680 116.680 117.668 -0.988 RESID 101 (D): HA 4.497 4.497 4.514 -0.017 RESID 101 (D): CA 55.395 55.395 56.208 -0.813 RESID 101 (D): CB 37.691 37.691 40.441 -2.750 RESID 101 (D): H 8.339 8.339 8.283 0.056 RESID 102 (S): N 116.686 116.686 115.433 1.253 RESID 102 (S): HA 4.335 4.335 4.585 -0.250 RESID 102 (S): CA 61.843 61.843 61.319 0.524 RESID 102 (S): CB 63.396 63.396 63.867 -0.471 RESID 102 (S): H 7.999 7.999 7.951 0.048 RESID 103 (V): N 120.346 120.346 122.743 -2.397 RESID 103 (V): HA 3.816 3.816 3.810 0.006 RESID 103 (V): CA 65.719 65.719 65.522 0.197 RESID 103 (V): CB 31.920 31.920 31.629 0.291 RESID 103 (V): H 8.004 8.004 8.381 -0.377 RESID 104 (I): N 119.732 119.732 117.618 2.114 RESID 104 (I): HA 3.890 3.890 4.058 -0.168 RESID 104 (I): CA 63.862 63.862 63.097 0.765 RESID 104 (I): CB 38.048 38.048 38.349 -0.301 RESID 104 (I): H 8.009 8.009 7.297 0.712 RESID 105 (S): N 116.660 116.660 115.604 1.056 RESID 105 (S): HA 4.501 4.501 4.201 0.300 RESID 105 (S): CA 60.533 60.533 61.762 -1.229 RESID 105 (S): CB 63.459 63.459 63.154 0.305 RESID 105 (S): H 7.995 7.995 7.583 0.412 RESID 106 (L): N 122.130 122.130 119.989 2.141 RESID 106 (L): CA 56.562 56.562 57.084 -0.522 RESID 106 (L): CB 42.454 42.454 41.625 0.829 RESID 106 (L): H 8.053 8.053 8.173 -0.120 RESID 107 (S): N 113.088 113.088 109.312 3.776 RESID 107 (S): HA 4.269 4.269 4.509 -0.240 RESID 107 (S): CA 60.287 60.287 58.451 1.836 RESID 107 (S): CB 63.893 63.893 64.337 -0.444 RESID 107 (S): H 7.996 7.996 7.773 0.223 RESID 108 (G): N 109.156 109.156 108.870 0.286 RESID 108 (G): CA 45.944 45.944 45.301 0.643 RESID 108 (G): H 8.066 8.066 7.855 0.211 RESID 109 (D): N 118.500 118.500 118.309 0.191 RESID 109 (D): CA 53.269 53.269 54.394 -1.125 RESID 109 (D): CB 38.170 38.170 42.164 -3.994 RESID 109 (D): H 8.119 8.119 7.850 0.269 RESID 110 (H): N 117.415 117.415 116.801 0.614 RESID 110 (H): HA 4.654 4.654 4.702 -0.048 RESID 110 (H): CA 56.094 56.094 57.301 -1.208 RESID 110 (H): CB 28.660 28.660 31.155 -2.495 RESID 110 (H): H 8.302 8.302 8.313 -0.011 RESID 111 (C): N 118.550 118.550 117.163 1.387 RESID 111 (C): HA 4.502 4.502 4.439 0.063 RESID 111 (C): CA 59.399 59.399 59.309 0.090 RESID 111 (C): CB 27.674 27.674 28.826 -1.152 RESID 111 (C): H 8.293 8.293 8.136 0.157 RESID 112 (I): N 121.950 121.950 119.961 1.989 RESID 112 (I): HA 4.115 4.115 4.112 0.003 RESID 112 (I): CA 62.697 62.697 63.237 -0.540 RESID 112 (I): CB 38.458 38.458 38.352 0.106 RESID 112 (I): H 8.265 8.265 8.095 0.170 RESID 113 (I): N 121.561 121.561 117.331 4.230 RESID 113 (I): HA 4.027 4.027 4.258 -0.231 RESID 113 (I): CA 62.669 62.669 62.171 0.498 RESID 113 (I): CB 38.270 38.270 37.721 0.548 RESID 113 (I): H 8.031 8.031 7.569 0.462 RESID 114 (G): N 109.652 109.652 107.480 2.172 RESID 114 (G): CA 46.498 46.498 47.061 -0.563 RESID 114 (G): H 8.265 8.265 7.646 0.619 RESID 115 (R): N 119.514 119.514 119.596 -0.082 RESID 115 (R): HA 4.215 4.215 4.114 0.101 RESID 115 (R): CA 57.749 57.749 58.494 -0.745 RESID 115 (R): CB 30.641 30.641 30.478 0.163 RESID 115 (R): H 8.073 8.073 8.134 -0.061 RESID 116 (T): N 113.665 113.665 114.650 -0.985 RESID 116 (T): HA 4.182 4.182 4.385 -0.203 RESID 116 (T): CA 64.288 64.288 64.004 0.284 RESID 116 (T): CB 69.277 69.277 69.610 -0.333 RESID 116 (T): H 7.965 7.965 7.736 0.229 RESID 117 (L): N 122.716 122.716 122.959 -0.243 RESID 117 (L): HA 4.256 4.256 4.134 0.122 RESID 117 (L): CA 56.750 56.750 58.013 -1.263 RESID 117 (L): CB 42.374 42.374 42.061 0.313 RESID 117 (L): H 8.009 8.009 8.668 -0.659 RESID 118 (V): N 118.610 118.610 116.602 2.008 RESID 118 (V): HA 3.923 3.923 4.001 -0.078 RESID 118 (V): CA 64.159 64.159 64.519 -0.360 RESID 118 (V): CB 32.290 32.290 32.591 -0.301 RESID 118 (V): H 7.805 7.805 7.530 0.275 RESID 119 (V): N 118.576 118.576 118.525 0.051 RESID 119 (V): HA 3.952 3.952 3.841 0.111 RESID 119 (V): CA 64.233 64.233 65.507 -1.274 RESID 119 (V): CB 32.197 32.197 32.273 -0.076 RESID 119 (V): H 7.971 7.971 7.354 0.617 RESID 120 (H): N 119.988 119.988 117.504 2.484 RESID 120 (H): HA 4.618 4.618 4.965 -0.347 RESID 120 (H): CA 55.955 55.955 54.021 1.934 RESID 120 (H): CB 28.903 28.903 29.523 -0.620 RESID 120 (H): H 8.444 8.444 7.850 0.594 RESID 121 (E): N 120.536 120.536 120.252 0.284 RESID 121 (E): HA 4.336 4.336 4.036 0.300 RESID 121 (E): CA 56.096 56.096 59.093 -2.997 RESID 121 (E): CB 28.975 28.975 29.010 -0.035 RESID 121 (E): H 8.188 8.188 8.826 -0.638 RESID 122 (K): CA 56.787 56.787 56.663 0.124 RESID 122 (K): CB 33.068 33.068 32.721 0.347 RESID 123 (A): N 124.596 124.596 121.229 3.367 RESID 123 (A): HA 4.265 4.265 4.134 0.131 RESID 123 (A): CA 53.030 53.030 53.587 -0.557 RESID 123 (A): CB 19.238 19.238 17.150 2.088 RESID 123 (A): H 8.228 8.228 8.188 0.040 RESID 124 (D): N 117.288 117.288 113.269 4.019 RESID 124 (D): HA 4.702 4.702 4.774 -0.072 RESID 124 (D): CA 53.276 53.276 53.218 0.058 RESID 124 (D): CB 38.415 38.415 41.508 -3.093 RESID 124 (D): H 8.169 8.169 8.168 0.001 N HA C CA CB H RESID 3 (K): 4.422 -0.253 ----- 0.448 2.175 0.476 RESID 4 (A): 0.483 -0.053 ----- -0.555 0.775 -0.121 RESID 5 (V): 1.875 -0.290 ----- -0.430 -1.515 -0.086 RESID 6 (C): 1.552 0.073 ----- 0.452 0.371 0.048 RESID 7 (V): 0.824 0.610 ----- -0.162 2.287 -0.806 RESID 8 (L): 5.725 ----- ----- -1.414 0.671 0.033 RESID 9 (K): 2.369 -0.140 ----- 0.448 0.797 0.257 RESID 10 (G): 0.484 ----- ----- 0.492 ----- 0.791 RESID 11 (D): -2.339 0.025 ----- -0.437 -3.478 -0.042 RESID 12 (G): -0.620 ----- ----- 1.035 ----- 0.170 RESID 13 (P): ----- 0.109 ----- -0.315 -0.065 ----- RESID 14 (V): 5.231 -0.310 ----- 1.605 -0.211 0.115 RESID 15 (Q): -0.372 -0.502 ----- 0.213 -0.383 -0.143 RESID 16 (G): 20.163 ----- ----- -0.018 ----- -0.090 RESID 17 (I): 1.068 -0.170 ----- 0.834 0.241 0.527 RESID 18 (I): 0.435 -0.067 ----- 0.769 0.539 0.070 RESID 19 (N): 1.694 -0.153 ----- 0.561 -0.504 0.560 RESID 20 (F): -0.378 -0.117 ----- 0.632 -0.075 0.286 RESID 21 (E): -0.735 -0.384 ----- 0.407 -1.868 -0.157 RESID 22 (Q): 0.342 -0.299 ----- 0.109 -0.686 0.103 RESID 23 (K): -0.362 -0.048 ----- -0.274 0.145 -0.061 RESID 24 (E): -0.479 -0.069 ----- -1.342 -1.044 0.016 RESID 25 (S): 1.334 -0.348 ----- 0.516 0.495 0.432 RESID 26 (N): 1.737 0.035 ----- -1.484 -0.820 0.253 RESID 27 (G): -2.409 ----- ----- -0.216 ----- -0.143 RESID 28 (P): ----- -0.437 ----- -0.209 2.319 ----- RESID 29 (V): 3.619 -0.187 ----- 0.834 -1.143 -0.287 RESID 30 (K): 5.002 -0.081 ----- -0.652 -1.304 0.665 RESID 31 (V): -0.603 0.065 ----- -1.072 0.894 0.367 RESID 32 (W): 0.731 0.130 ----- 0.341 0.317 -0.014 RESID 33 (G): 22.961 ----- ----- 2.007 ----- 0.427 RESID 34 (S): -0.917 -0.158 ----- -0.426 0.024 -0.659 RESID 35 (I): 3.304 -0.022 ----- 0.264 0.001 0.334 RESID 36 (K): ----- ----- ----- 3.299 -1.320 ----- RESID 37 (G): 19.889 ----- ----- 0.700 ----- -0.130 RESID 38 (L): -1.509 -0.039 ----- -1.113 -0.009 0.098 RESID 39 (T): -4.297 0.121 ----- -1.854 0.515 -0.339 RESID 40 (E): -0.361 -0.106 ----- 0.207 -1.707 0.121 RESID 41 (G): 0.624 ----- ----- 0.099 ----- 0.417 RESID 42 (L): 0.053 -0.824 ----- -0.774 -1.422 -0.491 RESID 43 (H): 2.186 -0.301 ----- -0.223 -3.269 0.371 RESID 44 (G): 2.244 ----- ----- 0.223 ----- 0.287 RESID 45 (F): 2.496 -0.100 ----- -0.725 1.099 0.048 RESID 46 (H): 1.148 0.141 ----- -2.811 -1.654 -0.071 RESID 47 (V): 5.174 ----- ----- -1.932 0.068 0.720 RESID 48 (H): 2.753 -0.047 ----- 0.674 -0.349 0.500 RESID 49 (E): -1.278 0.449 ----- -3.107 -0.561 -0.009 RESID 50 (F): 3.036 -0.003 ----- -0.435 -0.019 0.272 RESID 51 (G): 0.702 ----- ----- -0.137 ----- -0.104 RESID 52 (D): -2.720 -0.101 ----- -0.002 -2.702 0.133 RESID 53 (N): 2.656 0.227 ----- -3.095 1.273 -0.256 RESID 54 (T): 2.812 -0.188 ----- 0.401 -1.156 -0.215 RESID 55 (A): 2.729 0.489 ----- -0.853 1.957 0.334 RESID 56 (G): 4.881 ----- ----- -0.270 ----- -0.278 RESID 57 (C): 1.119 -0.065 ----- 0.285 -0.824 -0.309 RESID 58 (T): 4.047 0.066 ----- -0.062 0.766 0.523 RESID 59 (S): 4.491 0.120 ----- -0.329 0.585 0.607 RESID 60 (A): 1.995 0.492 ----- -0.749 1.009 0.046 RESID 61 (G): -0.490 ----- ----- -0.713 ----- 0.419 RESID 62 (P): ----- 0.048 ----- -0.753 -0.413 ----- RESID 63 (H): 3.415 0.322 ----- -2.099 -0.670 -0.104 RESID 64 (F): 2.341 -0.170 ----- 0.694 0.877 -0.012 RESID 65 (N): 1.134 -0.265 ----- 0.631 -0.034 0.386 RESID 66 (P): ----- ----- ----- 0.238 2.138 ----- RESID 67 (L): 7.904 -0.296 ----- -0.437 0.134 -0.117 RESID 68 (S): 0.184 -0.255 ----- 0.234 0.007 -0.172 RESID 69 (R): 5.751 0.110 ----- -0.542 1.402 0.242 RESID 70 (K): -0.389 0.419 ----- -3.181 0.922 -0.194 RESID 71 (H): 4.631 0.426 ----- -2.365 -0.035 0.751 RESID 72 (G): 8.272 ----- ----- 0.624 ----- 0.280 RESID 73 (G): -0.954 ----- ----- -0.131 ----- 0.546 RESID 74 (P): ----- -0.050 ----- -0.312 -0.327 ----- RESID 75 (K): 3.668 0.121 ----- -0.556 1.835 0.417 RESID 76 (D): 3.674 0.856 ----- -2.274 -0.805 -0.636 RESID 77 (E): 7.541 0.016 ----- -0.235 -1.318 0.072 RESID 78 (E): 0.231 -0.175 ----- -1.313 -1.275 -0.017 RESID 79 (R): 3.168 -0.005 ----- -1.105 0.779 -0.220 RESID 80 (H): 2.913 0.195 ----- -1.962 -1.406 0.231 RESID 81 (V): 6.571 -0.499 ----- 1.355 -1.070 0.738 RESID 82 (G): -0.950 ----- ----- -1.712 ----- 0.319 RESID 83 (D): -3.359 0.117 ----- -1.644 0.089 -0.475 RESID 84 (L): 8.803 -0.479 ----- 1.087 0.134 0.435 RESID 85 (G): -0.074 ----- ----- -0.581 ----- 0.429 RESID 86 (N): -1.525 -0.146 ----- -2.083 -1.319 -0.247 RESID 87 (V): 1.712 -0.048 ----- 0.077 0.920 -0.377 RESID 88 (T): -1.005 0.002 ----- 0.363 0.251 -0.142 RESID 89 (A): 1.638 0.269 ----- 0.316 1.994 0.101 RESID 90 (D): 0.460 0.349 ----- -1.583 -1.592 0.130 RESID 91 (K): 0.075 -0.113 ----- -0.602 -0.700 0.155 RESID 92 (D): 0.113 -0.044 ----- -2.072 -3.077 0.143 RESID 93 (G): 2.203 ----- ----- 0.531 ----- -0.178 RESID 94 (V): 0.285 -0.175 ----- -0.334 -0.202 0.155 RESID 95 (A): 3.857 -0.374 ----- 0.020 0.185 0.247 RESID 96 (D): 0.809 -0.014 ----- -1.619 -4.185 0.159 RESID 97 (V): -0.032 -0.045 ----- -0.134 0.095 0.091 RESID 98 (S): 3.649 0.041 ----- 0.240 -0.021 0.283 RESID 99 (I): 2.874 0.198 ----- -0.342 0.993 0.019 RESID 100 (E): 1.277 0.224 ----- -0.382 -1.110 0.153 RESID 101 (D): -0.988 -0.017 ----- -0.813 -2.750 0.056 RESID 102 (S): 1.253 -0.250 ----- 0.524 -0.471 0.048 RESID 103 (V): -2.397 0.006 ----- 0.197 0.291 -0.377 RESID 104 (I): 2.114 -0.168 ----- 0.765 -0.301 0.712 RESID 105 (S): 1.056 0.300 ----- -1.229 0.305 0.412 RESID 106 (L): 2.141 ----- ----- -0.522 0.829 -0.120 RESID 107 (S): 3.776 -0.240 ----- 1.836 -0.444 0.223 RESID 108 (G): 0.286 ----- ----- 0.643 ----- 0.211 RESID 109 (D): 0.191 ----- ----- -1.125 -3.994 0.269 RESID 110 (H): 0.614 -0.048 ----- -1.208 -2.495 -0.011 RESID 111 (C): 1.387 0.063 ----- 0.090 -1.152 0.157 RESID 112 (I): 1.989 0.003 ----- -0.540 0.106 0.170 RESID 113 (I): 4.230 -0.231 ----- 0.498 0.548 0.462 RESID 114 (G): 2.172 ----- ----- -0.563 ----- 0.619 RESID 115 (R): -0.082 0.101 ----- -0.745 0.163 -0.061 RESID 116 (T): -0.985 -0.203 ----- 0.284 -0.333 0.229 RESID 117 (L): -0.243 0.122 ----- -1.263 0.313 -0.659 RESID 118 (V): 2.008 -0.078 ----- -0.360 -0.301 0.275 RESID 119 (V): 0.051 0.111 ----- -1.274 -0.076 0.617 RESID 120 (H): 2.484 -0.347 ----- 1.934 -0.620 0.594 RESID 121 (E): 0.284 0.300 ----- -2.997 -0.035 -0.638 RESID 122 (K): ----- ----- ----- 0.124 0.347 ----- RESID 123 (A): 3.367 0.131 ----- -0.557 2.088 0.040 RESID 124 (D): 4.019 -0.072 ----- 0.058 -3.093 0.001 DATA CS_STAT_INFO N RMS: 4.422 ppm Count: 116 Average Difference: -2.063 +/- 3.929 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 134 Average Difference: 0.019 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 123 Average Difference: 0.340 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 105 Average Difference: 0.247 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 116 Average Difference: -0.110 +/- 0.331 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.102 114.102 112.720 1.382 RESID 2 (T): HA 4.279 4.279 4.438 -0.159 RESID 2 (T): CA 62.284 62.284 62.245 0.040 RESID 2 (T): CB 69.857 69.857 69.030 0.827 RESID 2 (T): H 8.114 8.114 8.026 0.088 RESID 3 (K): N 123.285 123.285 121.187 2.098 RESID 3 (K): HA 4.281 4.281 4.311 -0.030 RESID 3 (K): CA 56.818 56.818 58.312 -1.494 RESID 3 (K): CB 33.007 33.007 32.087 0.920 RESID 3 (K): H 8.244 8.244 8.099 0.145 RESID 4 (A): N 123.571 123.571 122.700 0.871 RESID 4 (A): HA 4.282 4.282 4.209 0.073 RESID 4 (A): CA 52.906 52.906 54.494 -1.588 RESID 4 (A): CB 19.274 19.274 17.646 1.628 RESID 4 (A): H 8.043 8.043 8.354 -0.311 RESID 5 (V): N 117.713 117.713 116.532 1.181 RESID 5 (V): HA 4.005 4.005 4.018 -0.013 RESID 5 (V): CA 63.247 63.247 64.010 -0.763 RESID 5 (V): CB 32.563 32.563 31.887 0.676 RESID 5 (V): H 7.954 7.954 7.995 -0.041 RESID 6 (C): N 121.534 121.534 116.128 5.406 RESID 6 (C): HA 4.607 4.607 4.580 0.027 RESID 6 (C): CA 59.415 59.415 59.060 0.355 RESID 6 (C): CB 27.718 27.718 28.877 -1.159 RESID 6 (C): H 8.159 8.159 7.670 0.489 RESID 7 (V): N 121.442 121.442 120.304 1.138 RESID 7 (V): HA 4.264 4.264 4.164 0.100 RESID 7 (V): CA 63.142 63.142 63.925 -0.783 RESID 7 (V): CB 32.454 32.454 33.350 -0.896 RESID 7 (V): H 8.051 8.051 8.341 -0.290 RESID 8 (L): N 122.905 122.905 123.140 -0.235 RESID 8 (L): CA 55.503 55.503 57.559 -2.056 RESID 8 (L): CB 42.320 42.320 42.046 0.274 RESID 8 (L): H 8.028 8.028 8.251 -0.223 RESID 9 (K): N 120.185 120.185 115.432 4.753 RESID 9 (K): HA 4.239 4.239 4.343 -0.104 RESID 9 (K): CA 56.817 56.817 56.311 0.506 RESID 9 (K): CB 33.156 33.156 32.668 0.488 RESID 9 (K): H 8.005 8.005 8.113 -0.108 RESID 10 (G): N 108.482 108.482 107.430 1.052 RESID 10 (G): CA 45.474 45.474 44.794 0.680 RESID 10 (G): H 8.492 8.492 7.823 0.669 RESID 11 (D): N 118.480 118.480 120.583 -2.103 RESID 11 (D): HA 4.759 4.759 4.756 0.003 RESID 11 (D): CA 53.202 53.202 54.154 -0.952 RESID 11 (D): CB 38.839 38.839 42.123 -3.284 RESID 11 (D): H 8.177 8.177 8.165 0.012 RESID 12 (G): N 109.077 109.077 107.997 1.080 RESID 12 (G): CA 46.143 46.143 45.060 1.083 RESID 12 (G): H 8.397 8.397 8.191 0.206 RESID 13 (P): HA 4.423 4.423 4.357 0.066 RESID 13 (P): CA 64.749 64.749 64.627 0.122 RESID 13 (P): CB 32.213 32.213 31.323 0.890 RESID 14 (V): N 116.976 116.976 116.924 0.052 RESID 14 (V): HA 3.763 3.763 3.877 -0.114 RESID 14 (V): CA 65.607 65.607 64.264 1.343 RESID 14 (V): CB 31.548 31.548 31.798 -0.250 RESID 14 (V): H 7.931 7.931 7.663 0.268 RESID 15 (Q): N 120.074 120.074 118.971 1.103 RESID 15 (Q): HA 4.002 4.002 4.365 -0.363 RESID 15 (Q): CA 58.533 58.533 58.010 0.523 RESID 15 (Q): CB 28.387 28.387 29.757 -1.370 RESID 15 (Q): H 8.184 8.184 7.606 0.578 RESID 16 (G): N 127.937 127.937 107.463 20.474 RESID 16 (G): CA 46.945 46.945 46.108 0.837 RESID 16 (G): H 8.270 8.270 7.574 0.696 RESID 17 (I): N 121.982 121.982 121.481 0.501 RESID 17 (I): HA 3.890 3.890 3.880 0.010 RESID 17 (I): CA 64.622 64.622 64.092 0.530 RESID 17 (I): CB 38.072 38.072 38.145 -0.073 RESID 17 (I): H 7.934 7.934 7.894 0.040 RESID 18 (I): N 120.869 120.869 119.841 1.028 RESID 18 (I): HA 3.763 3.763 3.786 -0.023 RESID 18 (I): CA 64.717 64.717 64.460 0.258 RESID 18 (I): CB 37.833 37.833 36.878 0.955 RESID 18 (I): H 8.007 8.007 7.758 0.249 RESID 19 (N): N 118.523 118.523 116.115 2.408 RESID 19 (N): HA 4.485 4.485 4.767 -0.282 RESID 19 (N): CA 55.719 55.719 55.058 0.661 RESID 19 (N): CB 38.405 38.405 39.766 -1.361 RESID 19 (N): H 8.388 8.388 7.862 0.526 RESID 20 (F): N 120.599 120.599 120.230 0.369 RESID 20 (F): HA 4.306 4.306 4.456 -0.150 RESID 20 (F): CA 61.018 61.018 59.228 1.790 RESID 20 (F): CB 39.469 39.469 39.066 0.403 RESID 20 (F): H 8.049 8.049 7.886 0.163 RESID 21 (E): N 118.658 118.658 118.375 0.283 RESID 21 (E): HA 3.865 3.865 4.189 -0.324 RESID 21 (E): CA 58.894 58.894 57.915 0.979 RESID 21 (E): CB 27.778 27.778 29.934 -2.156 RESID 21 (E): H 8.415 8.415 8.422 -0.007 RESID 22 (Q): N 117.512 117.512 116.886 0.626 RESID 22 (Q): HA 4.018 4.018 4.325 -0.307 RESID 22 (Q): CA 58.017 58.017 57.970 0.047 RESID 22 (Q): CB 29.013 29.013 29.350 -0.337 RESID 22 (Q): H 8.174 8.174 7.830 0.344 RESID 23 (K): N 118.902 118.902 119.653 -0.751 RESID 23 (K): HA 4.189 4.189 4.132 0.057 RESID 23 (K): CA 57.620 57.620 58.366 -0.746 RESID 23 (K): CB 32.803 32.803 32.494 0.309 RESID 23 (K): H 7.752 7.752 7.766 -0.014 RESID 24 (E): N 117.945 117.945 118.013 -0.068 RESID 24 (E): HA 4.263 4.263 4.258 0.005 RESID 24 (E): CA 56.058 56.058 57.513 -1.455 RESID 24 (E): CB 28.542 28.542 29.435 -0.893 RESID 24 (E): H 7.816 7.816 7.679 0.137 RESID 25 (S): N 114.711 114.711 113.722 0.989 RESID 25 (S): HA 4.291 4.291 4.643 -0.352 RESID 25 (S): CA 59.316 59.316 58.348 0.968 RESID 25 (S): CB 63.793 63.793 64.085 -0.292 RESID 25 (S): H 7.923 7.923 7.520 0.403 RESID 26 (N): N 119.305 119.305 117.406 1.899 RESID 26 (N): HA 4.776 4.776 4.676 0.100 RESID 26 (N): CA 53.446 53.446 54.323 -0.877 RESID 26 (N): CB 39.173 39.173 40.305 -1.132 RESID 26 (N): H 8.122 8.122 7.646 0.476 RESID 27 (G): N 108.196 108.196 110.617 -2.421 RESID 27 (G): CA 45.810 45.810 45.846 -0.036 RESID 27 (G): H 8.073 8.073 8.085 -0.012 RESID 28 (P): HA 4.260 4.260 4.403 -0.143 RESID 28 (P): CA 63.997 63.997 64.324 -0.327 RESID 28 (P): CB 32.294 32.294 29.837 2.457 RESID 29 (V): N 120.509 120.509 116.868 3.641 RESID 29 (V): HA 3.956 3.956 4.184 -0.228 RESID 29 (V): CA 63.818 63.818 63.330 0.488 RESID 29 (V): CB 32.351 32.351 34.164 -1.813 RESID 29 (V): H 7.891 7.891 8.386 -0.495 RESID 30 (K): N 123.745 123.745 119.594 4.151 RESID 30 (K): HA 4.317 4.317 4.540 -0.223 RESID 30 (K): CA 57.432 57.432 57.683 -0.251 RESID 30 (K): CB 32.414 32.414 34.073 -1.659 RESID 30 (K): H 8.276 8.276 7.619 0.657 RESID 31 (V): N 119.301 119.301 121.252 -1.951 RESID 31 (V): HA 3.877 3.877 3.654 0.223 RESID 31 (V): CA 64.946 64.946 65.745 -0.799 RESID 31 (V): CB 32.163 32.163 31.729 0.434 RESID 31 (V): H 8.090 8.090 7.622 0.468 RESID 32 (W): N 121.167 121.167 120.567 0.600 RESID 32 (W): HA 4.557 4.557 4.345 0.212 RESID 32 (W): CA 59.291 59.291 58.982 0.309 RESID 32 (W): CB 29.861 29.861 29.716 0.145 RESID 32 (W): H 8.123 8.123 8.191 -0.068 RESID 33 (G): N 126.289 126.289 102.108 24.181 RESID 33 (G): CA 46.948 46.948 44.894 2.054 RESID 33 (G): H 8.230 8.230 7.698 0.532 RESID 34 (S): N 116.831 116.831 117.536 -0.705 RESID 34 (S): HA 4.420 4.420 4.541 -0.121 RESID 34 (S): CA 60.973 60.973 60.712 0.260 RESID 34 (S): CB 63.594 63.594 63.627 -0.033 RESID 34 (S): H 7.842 7.842 8.639 -0.797 RESID 35 (I): N 120.855 120.855 119.386 1.469 RESID 35 (I): HA 3.848 3.848 3.847 0.001 RESID 35 (I): CA 63.911 63.911 63.611 0.300 RESID 35 (I): CB 37.785 37.785 37.782 0.003 RESID 35 (I): H 7.962 7.962 7.720 0.242 RESID 36 (K): CA 59.341 59.341 56.044 3.296 RESID 36 (K): CB 31.799 31.799 32.417 -0.618 RESID 37 (G): N 127.648 127.648 107.055 20.593 RESID 37 (G): CA 46.624 46.624 45.932 0.692 RESID 37 (G): H 8.067 8.067 8.195 -0.128 RESID 38 (L): N 121.080 121.080 122.491 -1.411 RESID 38 (L): HA 4.192 4.192 4.207 -0.015 RESID 38 (L): CA 57.365 57.365 58.518 -1.153 RESID 38 (L): CB 42.553 42.553 42.532 0.021 RESID 38 (L): H 7.838 7.838 7.627 0.211 RESID 39 (T): N 108.219 108.219 110.729 -2.510 RESID 39 (T): HA 4.286 4.286 4.195 0.091 RESID 39 (T): CA 64.464 64.464 65.485 -1.021 RESID 39 (T): CB 69.053 69.053 68.848 0.205 RESID 39 (T): H 7.887 7.887 8.266 -0.379 RESID 40 (E): N 120.404 120.404 119.993 0.411 RESID 40 (E): HA 4.187 4.187 4.347 -0.160 RESID 40 (E): CA 57.782 57.782 57.248 0.534 RESID 40 (E): CB 28.112 28.112 29.925 -1.813 RESID 40 (E): H 7.793 7.793 7.558 0.235 RESID 41 (G): N 107.101 107.101 107.454 -0.353 RESID 41 (G): CA 45.809 45.809 46.309 -0.500 RESID 41 (G): H 8.117 8.117 8.075 0.042 RESID 42 (L): N 119.986 119.986 118.315 1.671 RESID 42 (L): HA 4.262 4.262 4.609 -0.347 RESID 42 (L): CA 55.684 55.684 56.308 -0.624 RESID 42 (L): CB 42.060 42.060 42.849 -0.789 RESID 42 (L): H 7.718 7.718 7.918 -0.200 RESID 43 (H): N 116.877 116.877 115.501 1.376 RESID 43 (H): HA 4.574 4.574 4.675 -0.101 RESID 43 (H): CA 56.492 56.492 57.172 -0.680 RESID 43 (H): CB 28.656 28.656 31.418 -2.762 RESID 43 (H): H 8.142 8.142 7.682 0.460 RESID 44 (G): N 108.027 108.027 106.493 1.534 RESID 44 (G): CA 45.566 45.566 45.126 0.440 RESID 44 (G): H 8.381 8.381 8.532 -0.151 RESID 45 (F): N 119.781 119.781 118.742 1.039 RESID 45 (F): HA 4.495 4.495 4.964 -0.469 RESID 45 (F): CA 58.237 58.237 58.339 -0.102 RESID 45 (F): CB 39.916 39.916 40.789 -0.873 RESID 45 (F): H 7.799 7.799 7.974 -0.175 RESID 46 (H): N 119.576 119.576 119.800 -0.224 RESID 46 (H): HA 4.611 4.611 4.478 0.133 RESID 46 (H): CA 55.147 55.147 58.910 -3.763 RESID 46 (H): CB 29.233 29.233 31.006 -1.773 RESID 46 (H): H 8.203 8.203 7.719 0.484 RESID 47 (V): N 120.726 120.726 116.884 3.842 RESID 47 (V): CA 62.976 62.976 64.359 -1.383 RESID 47 (V): CB 32.303 32.303 31.839 0.464 RESID 47 (V): H 8.178 8.178 8.162 0.016 RESID 48 (H): N 118.055 118.055 116.532 1.523 RESID 48 (H): HA 4.652 4.652 4.629 0.023 RESID 48 (H): CA 55.094 55.094 56.101 -1.007 RESID 48 (H): CB 29.017 29.017 30.236 -1.219 RESID 48 (H): H 8.439 8.439 8.295 0.144 RESID 49 (E): N 119.231 119.231 118.562 0.669 RESID 49 (E): HA 4.358 4.358 3.943 0.415 RESID 49 (E): CA 56.408 56.408 57.303 -0.895 RESID 49 (E): CB 28.978 28.978 27.893 1.085 RESID 49 (E): H 8.173 8.173 8.556 -0.383 RESID 50 (F): N 119.140 119.140 116.082 3.058 RESID 50 (F): HA 4.616 4.616 4.156 0.460 RESID 50 (F): CA 57.761 57.761 60.017 -2.256 RESID 50 (F): CB 39.663 39.663 37.789 1.874 RESID 50 (F): H 8.045 8.045 9.118 -1.073 RESID 51 (G): N 108.952 108.952 106.511 2.441 RESID 51 (G): CA 45.456 45.456 45.211 0.245 RESID 51 (G): H 8.242 8.242 8.340 -0.098 RESID 52 (D): N 119.033 119.033 122.973 -3.940 RESID 52 (D): HA 4.682 4.682 4.430 0.252 RESID 52 (D): CA 53.572 53.572 55.361 -1.790 RESID 52 (D): CB 38.813 38.813 40.990 -2.177 RESID 52 (D): H 8.251 8.251 7.987 0.264 RESID 53 (N): N 120.466 120.466 112.544 7.922 RESID 53 (N): HA 4.618 4.618 4.387 0.231 RESID 53 (N): CA 52.912 52.912 55.541 -2.629 RESID 53 (N): CB 38.973 38.973 37.367 1.607 RESID 53 (N): H 7.918 7.918 8.841 -0.923 RESID 54 (T): N 113.893 113.893 108.369 5.524 RESID 54 (T): HA 4.274 4.274 4.647 -0.373 RESID 54 (T): CA 62.121 62.121 60.266 1.855 RESID 54 (T): CB 69.696 69.696 70.418 -0.722 RESID 54 (T): H 8.026 8.026 7.980 0.046 RESID 55 (A): N 125.777 125.777 121.777 4.000 RESID 55 (A): HA 4.384 4.384 3.980 0.404 RESID 55 (A): CA 52.655 52.655 53.430 -0.775 RESID 55 (A): CB 19.478 19.478 17.096 2.382 RESID 55 (A): H 8.176 8.176 8.096 0.080 RESID 56 (G): N 107.810 107.810 103.064 4.746 RESID 56 (G): CA 44.634 44.634 45.396 -0.762 RESID 56 (G): H 8.048 8.048 8.237 -0.189 RESID 57 (C): N 118.586 118.586 117.514 1.072 RESID 57 (C): HA 4.574 4.574 4.752 -0.178 RESID 57 (C): CA 58.627 58.627 59.808 -1.181 RESID 57 (C): CB 28.122 28.122 28.666 -0.544 RESID 57 (C): H 8.122 8.122 8.176 -0.054 RESID 58 (T): N 116.035 116.035 112.125 3.910 RESID 58 (T): HA 4.382 4.382 4.403 -0.021 RESID 58 (T): CA 62.006 62.006 62.439 -0.433 RESID 58 (T): CB 69.822 69.822 69.365 0.457 RESID 58 (T): H 8.201 8.201 7.790 0.411 RESID 59 (S): N 117.834 117.834 114.262 3.572 RESID 59 (S): HA 4.425 4.425 4.490 -0.065 RESID 59 (S): CA 58.376 58.376 59.156 -0.780 RESID 59 (S): CB 63.969 63.969 63.833 0.136 RESID 59 (S): H 8.173 8.173 7.944 0.229 RESID 60 (A): N 125.777 125.777 123.565 2.212 RESID 60 (A): HA 4.360 4.360 4.552 -0.192 RESID 60 (A): CA 52.534 52.534 51.036 1.498 RESID 60 (A): CB 19.583 19.583 19.469 0.114 RESID 60 (A): H 8.201 8.201 7.980 0.221 RESID 61 (G): N 107.119 107.119 107.872 -0.753 RESID 61 (G): CA 43.747 43.747 43.473 0.274 RESID 61 (G): H 7.958 7.958 7.787 0.171 RESID 62 (P): HA 4.452 4.452 4.285 0.167 RESID 62 (P): CA 62.358 62.358 63.585 -1.227 RESID 62 (P): CB 32.638 32.638 30.047 2.591 RESID 63 (H): N 118.969 118.969 120.476 -1.507 RESID 63 (H): HA 4.756 4.756 4.497 0.259 RESID 63 (H): CA 54.997 54.997 54.692 0.305 RESID 63 (H): CB 29.147 29.147 33.399 -4.252 RESID 63 (H): H 8.642 8.642 8.009 0.633 RESID 64 (F): N 121.743 121.743 119.658 2.085 RESID 64 (F): HA 4.597 4.597 4.275 0.322 RESID 64 (F): CA 57.508 57.508 59.355 -1.847 RESID 64 (F): CB 40.011 40.011 37.867 2.144 RESID 64 (F): H 8.318 8.318 8.059 0.259 RESID 65 (N): N 122.466 122.466 123.431 -0.965 RESID 65 (N): HA 4.894 4.894 4.986 -0.092 RESID 65 (N): CA 50.669 50.669 52.217 -1.548 RESID 65 (N): CB 39.177 39.177 41.575 -2.398 RESID 65 (N): H 8.314 8.314 7.817 0.497 RESID 66 (P): CA 63.748 63.748 63.697 0.051 RESID 66 (P): CB 32.145 32.145 29.928 2.216 RESID 67 (L): N 119.364 119.364 112.489 6.875 RESID 67 (L): HA 4.273 4.273 4.630 -0.357 RESID 67 (L): CA 55.411 55.411 55.477 -0.066 RESID 67 (L): CB 41.729 41.729 41.803 -0.074 RESID 67 (L): H 7.997 7.997 7.992 0.005 RESID 68 (S): N 115.077 115.077 115.554 -0.477 RESID 68 (S): HA 4.337 4.337 4.649 -0.312 RESID 68 (S): CA 58.658 58.658 59.147 -0.488 RESID 68 (S): CB 63.815 63.815 64.153 -0.339 RESID 68 (S): H 7.814 7.814 8.060 -0.246 RESID 69 (R): N 122.421 122.421 118.331 4.090 RESID 69 (R): HA 4.328 4.328 4.495 -0.167 RESID 69 (R): CA 56.056 56.056 56.466 -0.410 RESID 69 (R): CB 30.750 30.750 30.371 0.379 RESID 69 (R): H 8.043 8.043 8.150 -0.107 RESID 70 (K): N 121.683 121.683 120.388 1.295 RESID 70 (K): HA 4.238 4.238 4.549 -0.311 RESID 70 (K): CA 56.513 56.513 56.579 -0.066 RESID 70 (K): CB 33.011 33.011 32.571 0.440 RESID 70 (K): H 8.086 8.086 8.124 -0.038 RESID 71 (H): N 119.321 119.321 118.930 0.391 RESID 71 (H): HA 4.734 4.734 4.508 0.226 RESID 71 (H): CA 55.212 55.212 57.380 -2.168 RESID 71 (H): CB 29.332 29.332 30.035 -0.703 RESID 71 (H): H 8.410 8.410 8.540 -0.130 RESID 72 (G): N 110.453 110.453 104.517 5.936 RESID 72 (G): CA 45.117 45.117 44.626 0.492 RESID 72 (G): H 8.368 8.368 8.055 0.313 RESID 73 (G): N 108.744 108.744 110.408 -1.664 RESID 73 (G): CA 44.617 44.617 46.199 -1.581 RESID 73 (G): H 8.149 8.149 8.288 -0.139 RESID 74 (P): HA 4.404 4.404 4.353 0.051 RESID 74 (P): CA 63.408 63.408 62.481 0.927 RESID 74 (P): CB 32.193 32.193 32.442 -0.249 RESID 75 (K): N 120.609 120.609 117.584 3.025 RESID 75 (K): HA 4.237 4.237 4.012 0.225 RESID 75 (K): CA 56.722 56.722 57.647 -0.925 RESID 75 (K): CB 32.833 32.833 32.103 0.730 RESID 75 (K): H 8.351 8.351 8.323 0.028 RESID 76 (D): N 119.583 119.583 117.412 2.171 RESID 76 (D): HA 4.624 4.624 3.743 0.881 RESID 76 (D): CA 53.584 53.584 55.617 -2.033 RESID 76 (D): CB 39.083 39.083 39.569 -0.486 RESID 76 (D): H 8.223 8.223 8.883 -0.660 RESID 77 (E): N 120.900 120.900 113.446 7.454 RESID 77 (E): HA 4.332 4.332 4.281 0.051 RESID 77 (E): CA 56.224 56.224 56.521 -0.297 RESID 77 (E): CB 28.978 28.978 29.930 -0.952 RESID 77 (E): H 8.279 8.279 8.252 0.027 RESID 78 (E): N 120.207 120.207 119.669 0.538 RESID 78 (E): HA 4.268 4.268 4.345 -0.077 RESID 78 (E): CA 56.613 56.613 57.889 -1.276 RESID 78 (E): CB 28.913 28.913 30.195 -1.282 RESID 78 (E): H 8.244 8.244 8.366 -0.122 RESID 79 (R): N 121.243 121.243 119.271 1.972 RESID 79 (R): HA 4.260 4.260 4.341 -0.081 RESID 79 (R): CA 56.185 56.185 57.352 -1.167 RESID 79 (R): CB 30.924 30.924 29.962 0.962 RESID 79 (R): H 8.129 8.129 8.306 -0.177 RESID 80 (H): N 119.446 119.446 115.761 3.685 RESID 80 (H): HA 4.739 4.739 4.555 0.184 RESID 80 (H): CA 55.407 55.407 57.800 -2.393 RESID 80 (H): CB 29.241 29.241 30.559 -1.318 RESID 80 (H): H 8.449 8.449 8.404 0.045 RESID 81 (V): N 119.297 119.297 115.590 3.707 RESID 81 (V): HA 3.953 3.953 4.230 -0.277 RESID 81 (V): CA 62.886 62.886 62.898 -0.012 RESID 81 (V): CB 32.615 32.615 34.656 -2.041 RESID 81 (V): H 8.170 8.170 7.447 0.723 RESID 82 (G): N 111.075 111.075 108.656 2.419 RESID 82 (G): CA 45.465 45.465 45.633 -0.168 RESID 82 (G): H 8.372 8.372 8.206 0.166 RESID 83 (D): N 118.677 118.677 119.584 -0.907 RESID 83 (D): HA 4.679 4.679 4.745 -0.066 RESID 83 (D): CA 53.309 53.309 54.126 -0.817 RESID 83 (D): CB 38.782 38.782 39.796 -1.014 RESID 83 (D): H 8.230 8.230 8.542 -0.312 RESID 84 (L): N 121.711 121.711 119.600 2.111 RESID 84 (L): HA 4.268 4.268 4.422 -0.154 RESID 84 (L): CA 55.890 55.890 54.536 1.354 RESID 84 (L): CB 42.175 42.175 42.937 -0.762 RESID 84 (L): H 8.231 8.231 7.612 0.619 RESID 85 (G): N 107.521 107.521 106.451 1.070 RESID 85 (G): CA 45.796 45.796 45.653 0.143 RESID 85 (G): H 8.215 8.215 7.579 0.636 RESID 86 (N): N 118.522 118.522 118.602 -0.080 RESID 86 (N): HA 4.727 4.727 4.822 -0.095 RESID 86 (N): CA 53.368 53.368 54.342 -0.974 RESID 86 (N): CB 38.795 38.795 40.724 -1.929 RESID 86 (N): H 8.140 8.140 8.137 0.003 RESID 87 (V): N 119.653 119.653 119.916 -0.263 RESID 87 (V): HA 4.110 4.110 4.173 -0.063 RESID 87 (V): CA 63.404 63.404 63.039 0.365 RESID 87 (V): CB 32.401 32.401 32.773 -0.372 RESID 87 (V): H 7.977 7.977 8.309 -0.332 RESID 88 (T): N 115.427 115.427 113.362 2.065 RESID 88 (T): HA 4.302 4.302 4.592 -0.290 RESID 88 (T): CA 62.737 62.737 62.381 0.356 RESID 88 (T): CB 69.424 69.424 68.969 0.455 RESID 88 (T): H 7.996 7.996 7.748 0.248 RESID 89 (A): N 125.054 125.054 125.053 0.001 RESID 89 (A): HA 4.281 4.281 4.031 0.250 RESID 89 (A): CA 52.992 52.992 55.015 -2.023 RESID 89 (A): CB 19.151 19.151 18.512 0.639 RESID 89 (A): H 8.005 8.005 8.591 -0.586 RESID 90 (D): N 117.513 117.513 114.415 3.098 RESID 90 (D): HA 4.625 4.625 4.721 -0.096 RESID 90 (D): CA 53.478 53.478 54.167 -0.689 RESID 90 (D): CB 38.348 38.348 41.399 -3.051 RESID 90 (D): H 8.173 8.173 7.775 0.398 RESID 91 (K): N 120.988 120.988 119.384 1.604 RESID 91 (K): HA 4.226 4.226 4.482 -0.256 RESID 91 (K): CA 57.168 57.168 57.609 -0.441 RESID 91 (K): CB 32.670 32.670 34.093 -1.423 RESID 91 (K): H 8.147 8.147 7.940 0.207 RESID 92 (D): N 118.400 118.400 120.808 -2.408 RESID 92 (D): HA 4.646 4.646 4.573 0.073 RESID 92 (D): CA 53.659 53.659 56.700 -3.042 RESID 92 (D): CB 38.425 38.425 41.417 -2.992 RESID 92 (D): H 8.279 8.279 7.996 0.283 RESID 93 (G): N 107.991 107.991 105.698 2.293 RESID 93 (G): CA 45.880 45.880 45.936 -0.056 RESID 93 (G): H 8.133 8.133 8.201 -0.068 RESID 94 (V): N 118.556 118.556 116.488 2.068 RESID 94 (V): HA 4.061 4.061 4.194 -0.133 RESID 94 (V): CA 62.865 62.865 62.878 -0.013 RESID 94 (V): CB 32.529 32.529 33.373 -0.844 RESID 94 (V): H 7.840 7.840 7.612 0.228 RESID 95 (A): N 125.410 125.410 120.418 4.992 RESID 95 (A): HA 4.308 4.308 4.634 -0.326 RESID 95 (A): CA 52.890 52.890 52.630 0.260 RESID 95 (A): CB 19.276 19.276 18.879 0.397 RESID 95 (A): H 8.190 8.190 7.447 0.743 RESID 96 (D): N 117.528 117.528 116.612 0.916 RESID 96 (D): HA 4.614 4.614 4.659 -0.045 RESID 96 (D): CA 54.145 54.145 55.440 -1.295 RESID 96 (D): CB 38.193 38.193 43.649 -5.456 RESID 96 (D): H 8.253 8.253 8.011 0.242 RESID 97 (V): N 119.362 119.362 118.690 0.672 RESID 97 (V): HA 4.048 4.048 4.222 -0.174 RESID 97 (V): CA 63.455 63.455 62.208 1.247 RESID 97 (V): CB 32.564 32.564 32.777 -0.213 RESID 97 (V): H 7.935 7.935 7.919 0.016 RESID 98 (S): N 117.866 117.866 112.920 4.946 RESID 98 (S): HA 4.530 4.530 4.462 0.068 RESID 98 (S): CA 59.185 59.185 58.536 0.649 RESID 98 (S): CB 63.579 63.579 63.145 0.434 RESID 98 (S): H 8.103 8.103 7.889 0.214 RESID 99 (I): N 123.797 123.797 122.654 1.143 RESID 99 (I): HA 3.917 3.917 3.999 -0.082 RESID 99 (I): CA 64.000 64.000 64.982 -0.982 RESID 99 (I): CB 38.001 38.001 37.964 0.037 RESID 99 (I): H 8.395 8.395 8.389 0.006 RESID 100 (E): N 120.053 120.053 119.628 0.425 RESID 100 (E): HA 4.251 4.251 4.100 0.151 RESID 100 (E): CA 59.247 59.247 59.446 -0.199 RESID 100 (E): CB 28.160 28.160 28.887 -0.728 RESID 100 (E): H 8.433 8.433 8.642 -0.209 RESID 101 (D): N 116.680 116.680 117.032 -0.352 RESID 101 (D): HA 4.497 4.497 4.533 -0.036 RESID 101 (D): CA 55.395 55.395 56.331 -0.936 RESID 101 (D): CB 37.691 37.691 40.695 -3.004 RESID 101 (D): H 8.339 8.339 8.287 0.052 RESID 102 (S): N 116.686 116.686 114.965 1.721 RESID 102 (S): HA 4.335 4.335 4.582 -0.247 RESID 102 (S): CA 61.843 61.843 59.947 1.896 RESID 102 (S): CB 63.396 63.396 64.223 -0.827 RESID 102 (S): H 7.999 7.999 7.754 0.245 RESID 103 (V): N 120.346 120.346 122.623 -2.277 RESID 103 (V): HA 3.816 3.816 3.783 0.033 RESID 103 (V): CA 65.719 65.719 65.923 -0.204 RESID 103 (V): CB 31.920 31.920 31.709 0.211 RESID 103 (V): H 8.004 8.004 8.331 -0.327 RESID 104 (I): N 119.732 119.732 116.948 2.784 RESID 104 (I): HA 3.890 3.890 4.103 -0.213 RESID 104 (I): CA 63.862 63.862 63.098 0.764 RESID 104 (I): CB 38.048 38.048 38.565 -0.517 RESID 104 (I): H 8.009 8.009 7.435 0.574 RESID 105 (S): N 116.660 116.660 115.555 1.105 RESID 105 (S): HA 4.501 4.501 4.269 0.232 RESID 105 (S): CA 60.533 60.533 61.290 -0.757 RESID 105 (S): CB 63.459 63.459 63.091 0.368 RESID 105 (S): H 7.995 7.995 7.478 0.517 RESID 106 (L): N 122.130 122.130 122.088 0.042 RESID 106 (L): CA 56.562 56.562 57.783 -1.221 RESID 106 (L): CB 42.454 42.454 42.236 0.218 RESID 106 (L): H 8.053 8.053 8.041 0.012 RESID 107 (S): N 113.088 113.088 109.660 3.428 RESID 107 (S): HA 4.269 4.269 4.531 -0.262 RESID 107 (S): CA 60.287 60.287 58.656 1.631 RESID 107 (S): CB 63.893 63.893 64.552 -0.659 RESID 107 (S): H 7.996 7.996 7.661 0.335 RESID 108 (G): N 109.156 109.156 107.828 1.328 RESID 108 (G): CA 45.944 45.944 45.414 0.530 RESID 108 (G): H 8.066 8.066 7.806 0.260 RESID 109 (D): N 118.500 118.500 118.976 -0.476 RESID 109 (D): CA 53.269 53.269 54.062 -0.793 RESID 109 (D): CB 38.170 38.170 42.314 -4.144 RESID 109 (D): H 8.119 8.119 7.983 0.136 RESID 110 (H): N 117.415 117.415 116.621 0.794 RESID 110 (H): HA 4.654 4.654 4.723 -0.069 RESID 110 (H): CA 56.094 56.094 56.925 -0.831 RESID 110 (H): CB 28.660 28.660 31.013 -2.353 RESID 110 (H): H 8.302 8.302 8.331 -0.029 RESID 111 (C): N 118.550 118.550 116.142 2.408 RESID 111 (C): HA 4.502 4.502 4.476 0.026 RESID 111 (C): CA 59.399 59.399 60.181 -0.782 RESID 111 (C): CB 27.674 27.674 29.320 -1.646 RESID 111 (C): H 8.293 8.293 8.012 0.281 RESID 112 (I): N 121.950 121.950 119.291 2.659 RESID 112 (I): HA 4.115 4.115 4.018 0.097 RESID 112 (I): CA 62.697 62.697 62.726 -0.029 RESID 112 (I): CB 38.458 38.458 39.182 -0.724 RESID 112 (I): H 8.265 8.265 7.802 0.463 RESID 113 (I): N 121.561 121.561 117.330 4.231 RESID 113 (I): HA 4.027 4.027 4.117 -0.090 RESID 113 (I): CA 62.669 62.669 63.288 -0.619 RESID 113 (I): CB 38.270 38.270 38.325 -0.055 RESID 113 (I): H 8.031 8.031 7.822 0.209 RESID 114 (G): N 109.652 109.652 107.600 2.052 RESID 114 (G): CA 46.498 46.498 46.964 -0.466 RESID 114 (G): H 8.265 8.265 8.321 -0.056 RESID 115 (R): N 119.514 119.514 118.894 0.620 RESID 115 (R): HA 4.215 4.215 4.130 0.085 RESID 115 (R): CA 57.749 57.749 58.197 -0.448 RESID 115 (R): CB 30.641 30.641 30.090 0.551 RESID 115 (R): H 8.073 8.073 8.231 -0.158 RESID 116 (T): N 113.665 113.665 112.409 1.256 RESID 116 (T): HA 4.182 4.182 4.501 -0.319 RESID 116 (T): CA 64.288 64.288 63.891 0.397 RESID 116 (T): CB 69.277 69.277 69.802 -0.525 RESID 116 (T): H 7.965 7.965 7.788 0.177 RESID 117 (L): N 122.716 122.716 121.275 1.441 RESID 117 (L): HA 4.256 4.256 4.304 -0.048 RESID 117 (L): CA 56.750 56.750 56.240 0.510 RESID 117 (L): CB 42.374 42.374 41.785 0.589 RESID 117 (L): H 8.009 8.009 7.766 0.243 RESID 118 (V): N 118.610 118.610 117.254 1.356 RESID 118 (V): HA 3.923 3.923 4.045 -0.122 RESID 118 (V): CA 64.159 64.159 65.053 -0.894 RESID 118 (V): CB 32.290 32.290 32.449 -0.159 RESID 118 (V): H 7.805 7.805 7.834 -0.029 RESID 119 (V): N 118.576 118.576 119.047 -0.471 RESID 119 (V): HA 3.952 3.952 3.745 0.207 RESID 119 (V): CA 64.233 64.233 65.573 -1.340 RESID 119 (V): CB 32.197 32.197 32.266 -0.069 RESID 119 (V): H 7.971 7.971 7.282 0.689 RESID 120 (H): N 119.988 119.988 114.119 5.869 RESID 120 (H): HA 4.618 4.618 4.737 -0.119 RESID 120 (H): CA 55.955 55.955 54.258 1.697 RESID 120 (H): CB 28.903 28.903 29.660 -0.757 RESID 120 (H): H 8.444 8.444 8.014 0.430 RESID 121 (E): N 120.536 120.536 119.883 0.653 RESID 121 (E): HA 4.336 4.336 4.171 0.165 RESID 121 (E): CA 56.096 56.096 58.824 -2.728 RESID 121 (E): CB 28.975 28.975 29.866 -0.891 RESID 121 (E): H 8.188 8.188 7.715 0.473 RESID 122 (K): CA 56.787 56.787 56.837 -0.050 RESID 122 (K): CB 33.068 33.068 34.157 -1.089 RESID 123 (A): N 124.596 124.596 122.567 2.029 RESID 123 (A): HA 4.265 4.265 4.142 0.123 RESID 123 (A): CA 53.030 53.030 52.328 0.702 RESID 123 (A): CB 19.238 19.238 19.237 0.001 RESID 123 (A): H 8.228 8.228 7.390 0.838 RESID 124 (D): N 117.288 117.288 119.953 -2.665 RESID 124 (D): HA 4.702 4.702 3.881 0.821 RESID 124 (D): CA 53.276 53.276 55.397 -2.120 RESID 124 (D): CB 38.415 38.415 40.219 -1.804 RESID 124 (D): H 8.169 8.169 7.270 0.899 N HA C CA CB H RESID 3 (K): 2.098 -0.030 ----- -1.494 0.920 0.145 RESID 4 (A): 0.871 0.073 ----- -1.588 1.628 -0.311 RESID 5 (V): 1.181 -0.013 ----- -0.763 0.676 -0.041 RESID 6 (C): 5.406 0.027 ----- 0.355 -1.159 0.489 RESID 7 (V): 1.138 0.100 ----- -0.783 -0.896 -0.290 RESID 8 (L): -0.235 ----- ----- -2.056 0.274 -0.223 RESID 9 (K): 4.753 -0.104 ----- 0.506 0.488 -0.108 RESID 10 (G): 1.052 ----- ----- 0.680 ----- 0.669 RESID 11 (D): -2.103 0.003 ----- -0.952 -3.284 0.012 RESID 12 (G): 1.080 ----- ----- 1.083 ----- 0.206 RESID 13 (P): ----- 0.066 ----- 0.122 0.890 ----- RESID 14 (V): 0.052 -0.114 ----- 1.343 -0.250 0.268 RESID 15 (Q): 1.103 -0.363 ----- 0.523 -1.370 0.578 RESID 16 (G): 20.474 ----- ----- 0.837 ----- 0.696 RESID 17 (I): 0.501 0.010 ----- 0.530 -0.073 0.040 RESID 18 (I): 1.028 -0.023 ----- 0.258 0.955 0.249 RESID 19 (N): 2.408 -0.282 ----- 0.661 -1.361 0.526 RESID 20 (F): 0.369 -0.150 ----- 1.790 0.403 0.163 RESID 21 (E): 0.283 -0.324 ----- 0.979 -2.156 -0.007 RESID 22 (Q): 0.626 -0.307 ----- 0.047 -0.337 0.344 RESID 23 (K): -0.751 0.057 ----- -0.746 0.309 -0.014 RESID 24 (E): -0.068 0.005 ----- -1.455 -0.893 0.137 RESID 25 (S): 0.989 -0.352 ----- 0.968 -0.292 0.403 RESID 26 (N): 1.899 0.100 ----- -0.877 -1.132 0.476 RESID 27 (G): -2.421 ----- ----- -0.036 ----- -0.012 RESID 28 (P): ----- -0.143 ----- -0.327 2.457 ----- RESID 29 (V): 3.641 -0.228 ----- 0.488 -1.813 -0.495 RESID 30 (K): 4.151 -0.223 ----- -0.251 -1.659 0.657 RESID 31 (V): -1.951 0.223 ----- -0.799 0.434 0.468 RESID 32 (W): 0.600 0.212 ----- 0.309 0.145 -0.068 RESID 33 (G): 24.181 ----- ----- 2.054 ----- 0.532 RESID 34 (S): -0.705 -0.121 ----- 0.260 -0.033 -0.797 RESID 35 (I): 1.469 0.001 ----- 0.300 0.003 0.242 RESID 36 (K): ----- ----- ----- 3.296 -0.618 ----- RESID 37 (G): 20.593 ----- ----- 0.692 ----- -0.128 RESID 38 (L): -1.411 -0.015 ----- -1.153 0.021 0.211 RESID 39 (T): -2.510 0.091 ----- -1.021 0.205 -0.379 RESID 40 (E): 0.411 -0.160 ----- 0.534 -1.813 0.235 RESID 41 (G): -0.353 ----- ----- -0.500 ----- 0.042 RESID 42 (L): 1.671 -0.347 ----- -0.624 -0.789 -0.200 RESID 43 (H): 1.376 -0.101 ----- -0.680 -2.762 0.460 RESID 44 (G): 1.534 ----- ----- 0.440 ----- -0.151 RESID 45 (F): 1.039 -0.469 ----- -0.102 -0.873 -0.175 RESID 46 (H): -0.224 0.133 ----- -3.763 -1.773 0.484 RESID 47 (V): 3.842 ----- ----- -1.383 0.464 0.016 RESID 48 (H): 1.523 0.023 ----- -1.007 -1.219 0.144 RESID 49 (E): 0.669 0.415 ----- -0.895 1.085 -0.383 RESID 50 (F): 3.058 0.460 ----- -2.256 1.874 -1.073 RESID 51 (G): 2.441 ----- ----- 0.245 ----- -0.098 RESID 52 (D): -3.940 0.252 ----- -1.790 -2.177 0.264 RESID 53 (N): 7.922 0.231 ----- -2.629 1.607 -0.923 RESID 54 (T): 5.524 -0.373 ----- 1.855 -0.722 0.046 RESID 55 (A): 4.000 0.404 ----- -0.775 2.382 0.080 RESID 56 (G): 4.746 ----- ----- -0.762 ----- -0.189 RESID 57 (C): 1.072 -0.178 ----- -1.181 -0.544 -0.054 RESID 58 (T): 3.910 -0.021 ----- -0.433 0.457 0.411 RESID 59 (S): 3.572 -0.065 ----- -0.780 0.136 0.229 RESID 60 (A): 2.212 -0.192 ----- 1.498 0.114 0.221 RESID 61 (G): -0.753 ----- ----- 0.274 ----- 0.171 RESID 62 (P): ----- 0.167 ----- -1.227 2.591 ----- RESID 63 (H): -1.507 0.259 ----- 0.305 -4.252 0.633 RESID 64 (F): 2.085 0.322 ----- -1.847 2.144 0.259 RESID 65 (N): -0.965 -0.092 ----- -1.548 -2.398 0.497 RESID 66 (P): ----- ----- ----- 0.051 2.216 ----- RESID 67 (L): 6.875 -0.357 ----- -0.066 -0.074 0.005 RESID 68 (S): -0.477 -0.312 ----- -0.488 -0.339 -0.246 RESID 69 (R): 4.090 -0.167 ----- -0.410 0.379 -0.107 RESID 70 (K): 1.295 -0.311 ----- -0.066 0.440 -0.038 RESID 71 (H): 0.391 0.226 ----- -2.168 -0.703 -0.130 RESID 72 (G): 5.936 ----- ----- 0.492 ----- 0.313 RESID 73 (G): -1.664 ----- ----- -1.581 ----- -0.139 RESID 74 (P): ----- 0.051 ----- 0.927 -0.249 ----- RESID 75 (K): 3.025 0.225 ----- -0.925 0.730 0.028 RESID 76 (D): 2.171 0.881 ----- -2.033 -0.486 -0.660 RESID 77 (E): 7.454 0.051 ----- -0.297 -0.952 0.027 RESID 78 (E): 0.538 -0.077 ----- -1.276 -1.282 -0.122 RESID 79 (R): 1.972 -0.081 ----- -1.167 0.962 -0.177 RESID 80 (H): 3.685 0.184 ----- -2.393 -1.318 0.045 RESID 81 (V): 3.707 -0.277 ----- -0.012 -2.041 0.723 RESID 82 (G): 2.419 ----- ----- -0.168 ----- 0.166 RESID 83 (D): -0.907 -0.066 ----- -0.817 -1.014 -0.312 RESID 84 (L): 2.111 -0.154 ----- 1.354 -0.762 0.619 RESID 85 (G): 1.070 ----- ----- 0.143 ----- 0.636 RESID 86 (N): -0.080 -0.095 ----- -0.974 -1.929 0.003 RESID 87 (V): -0.263 -0.063 ----- 0.365 -0.372 -0.332 RESID 88 (T): 2.065 -0.290 ----- 0.356 0.455 0.248 RESID 89 (A): 0.001 0.250 ----- -2.023 0.639 -0.586 RESID 90 (D): 3.098 -0.096 ----- -0.689 -3.051 0.398 RESID 91 (K): 1.604 -0.256 ----- -0.441 -1.423 0.207 RESID 92 (D): -2.408 0.073 ----- -3.042 -2.992 0.283 RESID 93 (G): 2.293 ----- ----- -0.056 ----- -0.068 RESID 94 (V): 2.068 -0.133 ----- -0.013 -0.844 0.228 RESID 95 (A): 4.992 -0.326 ----- 0.260 0.397 0.743 RESID 96 (D): 0.916 -0.045 ----- -1.295 -5.456 0.242 RESID 97 (V): 0.672 -0.174 ----- 1.247 -0.213 0.016 RESID 98 (S): 4.946 0.068 ----- 0.649 0.434 0.214 RESID 99 (I): 1.143 -0.082 ----- -0.982 0.037 0.006 RESID 100 (E): 0.425 0.151 ----- -0.199 -0.728 -0.209 RESID 101 (D): -0.352 -0.036 ----- -0.936 -3.004 0.052 RESID 102 (S): 1.721 -0.247 ----- 1.896 -0.827 0.245 RESID 103 (V): -2.277 0.033 ----- -0.204 0.211 -0.327 RESID 104 (I): 2.784 -0.213 ----- 0.764 -0.517 0.574 RESID 105 (S): 1.105 0.232 ----- -0.757 0.368 0.517 RESID 106 (L): 0.042 ----- ----- -1.221 0.218 0.012 RESID 107 (S): 3.428 -0.262 ----- 1.631 -0.659 0.335 RESID 108 (G): 1.328 ----- ----- 0.530 ----- 0.260 RESID 109 (D): -0.476 ----- ----- -0.793 -4.144 0.136 RESID 110 (H): 0.794 -0.069 ----- -0.831 -2.353 -0.029 RESID 111 (C): 2.408 0.026 ----- -0.782 -1.646 0.281 RESID 112 (I): 2.659 0.097 ----- -0.029 -0.724 0.463 RESID 113 (I): 4.231 -0.090 ----- -0.619 -0.055 0.209 RESID 114 (G): 2.052 ----- ----- -0.466 ----- -0.056 RESID 115 (R): 0.620 0.085 ----- -0.448 0.551 -0.158 RESID 116 (T): 1.256 -0.319 ----- 0.397 -0.525 0.177 RESID 117 (L): 1.441 -0.048 ----- 0.510 0.589 0.243 RESID 118 (V): 1.356 -0.122 ----- -0.894 -0.159 -0.029 RESID 119 (V): -0.471 0.207 ----- -1.340 -0.069 0.689 RESID 120 (H): 5.869 -0.119 ----- 1.697 -0.757 0.430 RESID 121 (E): 0.653 0.165 ----- -2.728 -0.891 0.473 RESID 122 (K): ----- ----- ----- -0.050 -1.089 ----- RESID 123 (A): 2.029 0.123 ----- 0.702 0.001 0.838 RESID 124 (D): -2.665 0.821 ----- -2.120 -1.804 0.899 DATA CS_STAT_INFO N RMS: 4.368 ppm Count: 116 Average Difference: -1.989 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 134 Average Difference: 0.012 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 123 Average Difference: 0.317 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 105 Average Difference: 0.476 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 116 Average Difference: -0.120 +/- 0.356 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.102 114.102 110.624 3.478 RESID 2 (T): HA 4.279 4.279 4.302 -0.023 RESID 2 (T): CA 62.284 62.284 62.421 -0.137 RESID 2 (T): CB 69.857 69.857 69.745 0.112 RESID 2 (T): H 8.114 8.114 8.055 0.059 RESID 3 (K): N 123.285 123.285 118.989 4.296 RESID 3 (K): HA 4.281 4.281 4.418 -0.137 RESID 3 (K): CA 56.818 56.818 56.644 0.174 RESID 3 (K): CB 33.007 33.007 31.132 1.875 RESID 3 (K): H 8.244 8.244 7.966 0.278 RESID 4 (A): N 123.571 123.571 122.828 0.743 RESID 4 (A): HA 4.282 4.282 4.331 -0.049 RESID 4 (A): CA 52.906 52.906 53.990 -1.084 RESID 4 (A): CB 19.274 19.274 18.678 0.596 RESID 4 (A): H 8.043 8.043 8.466 -0.423 RESID 5 (V): N 117.713 117.713 116.496 1.217 RESID 5 (V): HA 4.005 4.005 4.297 -0.292 RESID 5 (V): CA 63.247 63.247 63.183 0.064 RESID 5 (V): CB 32.563 32.563 32.588 -0.025 RESID 5 (V): H 7.954 7.954 7.971 -0.017 RESID 6 (C): N 121.534 121.534 119.393 2.141 RESID 6 (C): HA 4.607 4.607 4.387 0.220 RESID 6 (C): CA 59.415 59.415 60.078 -0.663 RESID 6 (C): CB 27.718 27.718 27.488 0.230 RESID 6 (C): H 8.159 8.159 7.986 0.173 RESID 7 (V): N 121.442 121.442 121.232 0.210 RESID 7 (V): HA 4.264 4.264 4.131 0.133 RESID 7 (V): CA 63.142 63.142 61.779 1.363 RESID 7 (V): CB 32.454 32.454 28.902 3.552 RESID 7 (V): H 8.051 8.051 8.502 -0.451 RESID 8 (L): N 122.905 122.905 122.961 -0.056 RESID 8 (L): CA 55.503 55.503 57.197 -1.694 RESID 8 (L): CB 42.320 42.320 41.885 0.435 RESID 8 (L): H 8.028 8.028 7.719 0.309 RESID 9 (K): N 120.185 120.185 116.118 4.067 RESID 9 (K): HA 4.239 4.239 4.329 -0.090 RESID 9 (K): CA 56.817 56.817 56.503 0.314 RESID 9 (K): CB 33.156 33.156 32.635 0.521 RESID 9 (K): H 8.005 8.005 8.039 -0.034 RESID 10 (G): N 108.482 108.482 106.809 1.673 RESID 10 (G): CA 45.474 45.474 45.420 0.054 RESID 10 (G): H 8.492 8.492 7.935 0.557 RESID 11 (D): N 118.480 118.480 121.037 -2.557 RESID 11 (D): HA 4.759 4.759 4.714 0.045 RESID 11 (D): CA 53.202 53.202 53.814 -0.612 RESID 11 (D): CB 38.839 38.839 42.259 -3.420 RESID 11 (D): H 8.177 8.177 8.344 -0.167 RESID 12 (G): N 109.077 109.077 110.523 -1.446 RESID 12 (G): CA 46.143 46.143 45.071 1.072 RESID 12 (G): H 8.397 8.397 8.250 0.147 RESID 13 (P): HA 4.423 4.423 4.305 0.118 RESID 13 (P): CA 64.749 64.749 64.918 -0.169 RESID 13 (P): CB 32.213 32.213 32.213 0.000 RESID 14 (V): N 116.976 116.976 111.625 5.351 RESID 14 (V): HA 3.763 3.763 4.057 -0.294 RESID 14 (V): CA 65.607 65.607 63.723 1.884 RESID 14 (V): CB 31.548 31.548 31.578 -0.030 RESID 14 (V): H 7.931 7.931 7.831 0.100 RESID 15 (Q): N 120.074 120.074 121.230 -1.156 RESID 15 (Q): HA 4.002 4.002 4.505 -0.503 RESID 15 (Q): CA 58.533 58.533 58.168 0.365 RESID 15 (Q): CB 28.387 28.387 28.580 -0.193 RESID 15 (Q): H 8.184 8.184 8.296 -0.112 RESID 16 (G): N 127.937 127.937 107.788 20.149 RESID 16 (G): CA 46.945 46.945 46.986 -0.041 RESID 16 (G): H 8.270 8.270 8.375 -0.105 RESID 17 (I): N 121.982 121.982 120.648 1.334 RESID 17 (I): HA 3.890 3.890 4.017 -0.127 RESID 17 (I): CA 64.622 64.622 63.779 0.843 RESID 17 (I): CB 38.072 38.072 37.901 0.171 RESID 17 (I): H 7.934 7.934 7.346 0.588 RESID 18 (I): N 120.869 120.869 120.035 0.834 RESID 18 (I): HA 3.763 3.763 3.827 -0.064 RESID 18 (I): CA 64.717 64.717 63.921 0.796 RESID 18 (I): CB 37.833 37.833 37.060 0.773 RESID 18 (I): H 8.007 8.007 8.102 -0.095 RESID 19 (N): N 118.523 118.523 116.652 1.871 RESID 19 (N): HA 4.485 4.485 4.713 -0.228 RESID 19 (N): CA 55.719 55.719 55.132 0.587 RESID 19 (N): CB 38.405 38.405 39.419 -1.014 RESID 19 (N): H 8.388 8.388 7.659 0.729 RESID 20 (F): N 120.599 120.599 121.067 -0.468 RESID 20 (F): HA 4.306 4.306 4.434 -0.128 RESID 20 (F): CA 61.018 61.018 60.510 0.508 RESID 20 (F): CB 39.469 39.469 39.636 -0.168 RESID 20 (F): H 8.049 8.049 7.709 0.340 RESID 21 (E): N 118.658 118.658 119.758 -1.100 RESID 21 (E): HA 3.865 3.865 4.193 -0.328 RESID 21 (E): CA 58.894 58.894 58.819 0.076 RESID 21 (E): CB 27.778 27.778 29.694 -1.916 RESID 21 (E): H 8.415 8.415 8.470 -0.055 RESID 22 (Q): N 117.512 117.512 116.598 0.914 RESID 22 (Q): HA 4.018 4.018 4.341 -0.323 RESID 22 (Q): CA 58.017 58.017 57.344 0.673 RESID 22 (Q): CB 29.013 29.013 28.833 0.180 RESID 22 (Q): H 8.174 8.174 7.799 0.375 RESID 23 (K): N 118.902 118.902 119.602 -0.700 RESID 23 (K): HA 4.189 4.189 4.221 -0.032 RESID 23 (K): CA 57.620 57.620 58.740 -1.121 RESID 23 (K): CB 32.803 32.803 32.859 -0.056 RESID 23 (K): H 7.752 7.752 7.913 -0.161 RESID 24 (E): N 117.945 117.945 118.783 -0.838 RESID 24 (E): HA 4.263 4.263 4.310 -0.047 RESID 24 (E): CA 56.058 56.058 57.146 -1.088 RESID 24 (E): CB 28.542 28.542 29.655 -1.113 RESID 24 (E): H 7.816 7.816 7.857 -0.041 RESID 25 (S): N 114.711 114.711 113.344 1.367 RESID 25 (S): HA 4.291 4.291 4.603 -0.312 RESID 25 (S): CA 59.316 59.316 58.853 0.463 RESID 25 (S): CB 63.793 63.793 63.002 0.791 RESID 25 (S): H 7.923 7.923 7.682 0.241 RESID 26 (N): N 119.305 119.305 117.742 1.563 RESID 26 (N): HA 4.776 4.776 4.738 0.038 RESID 26 (N): CA 53.446 53.446 54.932 -1.486 RESID 26 (N): CB 39.173 39.173 39.911 -0.738 RESID 26 (N): H 8.122 8.122 7.855 0.267 RESID 27 (G): N 108.196 108.196 110.598 -2.402 RESID 27 (G): CA 45.810 45.810 46.025 -0.215 RESID 27 (G): H 8.073 8.073 8.224 -0.151 RESID 28 (P): HA 4.260 4.260 4.525 -0.265 RESID 28 (P): CA 63.997 63.997 64.202 -0.205 RESID 28 (P): CB 32.294 32.294 30.111 2.183 RESID 29 (V): N 120.509 120.509 117.733 2.776 RESID 29 (V): HA 3.956 3.956 4.162 -0.206 RESID 29 (V): CA 63.818 63.818 63.549 0.269 RESID 29 (V): CB 32.351 32.351 34.130 -1.779 RESID 29 (V): H 7.891 7.891 8.283 -0.392 RESID 30 (K): N 123.745 123.745 120.342 3.403 RESID 30 (K): HA 4.317 4.317 4.539 -0.222 RESID 30 (K): CA 57.432 57.432 58.342 -0.910 RESID 30 (K): CB 32.414 32.414 33.743 -1.329 RESID 30 (K): H 8.276 8.276 7.584 0.692 RESID 31 (V): N 119.301 119.301 120.442 -1.141 RESID 31 (V): HA 3.877 3.877 3.672 0.205 RESID 31 (V): CA 64.946 64.946 66.472 -1.526 RESID 31 (V): CB 32.163 32.163 31.502 0.661 RESID 31 (V): H 8.090 8.090 7.712 0.378 RESID 32 (W): N 121.167 121.167 120.072 1.095 RESID 32 (W): HA 4.557 4.557 4.351 0.206 RESID 32 (W): CA 59.291 59.291 61.183 -1.892 RESID 32 (W): CB 29.861 29.861 29.663 0.198 RESID 32 (W): H 8.123 8.123 8.184 -0.061 RESID 33 (G): N 126.289 126.289 101.607 24.682 RESID 33 (G): CA 46.948 46.948 45.166 1.782 RESID 33 (G): H 8.230 8.230 7.711 0.519 RESID 34 (S): N 116.831 116.831 118.149 -1.318 RESID 34 (S): HA 4.420 4.420 4.489 -0.069 RESID 34 (S): CA 60.973 60.973 61.713 -0.740 RESID 34 (S): CB 63.594 63.594 63.860 -0.266 RESID 34 (S): H 7.842 7.842 8.448 -0.606 RESID 35 (I): N 120.855 120.855 116.934 3.921 RESID 35 (I): HA 3.848 3.848 3.825 0.023 RESID 35 (I): CA 63.911 63.911 63.718 0.193 RESID 35 (I): CB 37.785 37.785 37.866 -0.081 RESID 35 (I): H 7.962 7.962 7.608 0.354 RESID 36 (K): CA 59.341 59.341 56.053 3.288 RESID 36 (K): CB 31.799 31.799 33.215 -1.416 RESID 37 (G): N 127.648 127.648 106.167 21.481 RESID 37 (G): CA 46.624 46.624 46.270 0.354 RESID 37 (G): H 8.067 8.067 8.198 -0.131 RESID 38 (L): N 121.080 121.080 122.386 -1.306 RESID 38 (L): HA 4.192 4.192 4.245 -0.053 RESID 38 (L): CA 57.365 57.365 58.495 -1.130 RESID 38 (L): CB 42.553 42.553 42.587 -0.035 RESID 38 (L): H 7.838 7.838 7.632 0.206 RESID 39 (T): N 108.219 108.219 112.197 -3.978 RESID 39 (T): HA 4.286 4.286 4.231 0.055 RESID 39 (T): CA 64.464 64.464 65.484 -1.020 RESID 39 (T): CB 69.053 69.053 68.947 0.106 RESID 39 (T): H 7.887 7.887 8.311 -0.424 RESID 40 (E): N 120.404 120.404 120.252 0.152 RESID 40 (E): HA 4.187 4.187 4.329 -0.142 RESID 40 (E): CA 57.782 57.782 57.717 0.065 RESID 40 (E): CB 28.112 28.112 30.098 -1.986 RESID 40 (E): H 7.793 7.793 7.584 0.209 RESID 41 (G): N 107.101 107.101 107.976 -0.875 RESID 41 (G): CA 45.809 45.809 46.207 -0.398 RESID 41 (G): H 8.117 8.117 7.997 0.120 RESID 42 (L): N 119.986 119.986 119.557 0.429 RESID 42 (L): HA 4.262 4.262 4.863 -0.601 RESID 42 (L): CA 55.684 55.684 56.319 -0.635 RESID 42 (L): CB 42.060 42.060 42.819 -0.759 RESID 42 (L): H 7.718 7.718 8.178 -0.460 RESID 43 (H): N 116.877 116.877 116.759 0.118 RESID 43 (H): HA 4.574 4.574 4.781 -0.207 RESID 43 (H): CA 56.492 56.492 57.492 -1.000 RESID 43 (H): CB 28.656 28.656 32.140 -3.484 RESID 43 (H): H 8.142 8.142 7.735 0.407 RESID 44 (G): N 108.027 108.027 106.207 1.820 RESID 44 (G): CA 45.566 45.566 45.790 -0.224 RESID 44 (G): H 8.381 8.381 8.539 -0.158 RESID 45 (F): N 119.781 119.781 117.415 2.366 RESID 45 (F): HA 4.495 4.495 4.663 -0.168 RESID 45 (F): CA 58.237 58.237 58.258 -0.021 RESID 45 (F): CB 39.916 39.916 39.726 0.190 RESID 45 (F): H 7.799 7.799 7.953 -0.154 RESID 46 (H): N 119.576 119.576 117.384 2.192 RESID 46 (H): HA 4.611 4.611 4.433 0.178 RESID 46 (H): CA 55.147 55.147 58.051 -2.904 RESID 46 (H): CB 29.233 29.233 30.986 -1.753 RESID 46 (H): H 8.203 8.203 8.082 0.121 RESID 47 (V): N 120.726 120.726 117.949 2.777 RESID 47 (V): CA 62.976 62.976 65.117 -2.141 RESID 47 (V): CB 32.303 32.303 32.136 0.167 RESID 47 (V): H 8.178 8.178 7.689 0.489 RESID 48 (H): N 118.055 118.055 116.594 1.461 RESID 48 (H): HA 4.652 4.652 4.466 0.186 RESID 48 (H): CA 55.094 55.094 58.918 -3.824 RESID 48 (H): CB 29.017 29.017 30.833 -1.816 RESID 48 (H): H 8.439 8.439 7.781 0.658 RESID 49 (E): N 119.231 119.231 116.342 2.889 RESID 49 (E): HA 4.358 4.358 3.827 0.531 RESID 49 (E): CA 56.408 56.408 59.068 -2.660 RESID 49 (E): CB 28.978 28.978 28.659 0.319 RESID 49 (E): H 8.173 8.173 8.646 -0.473 RESID 50 (F): N 119.140 119.140 118.848 0.292 RESID 50 (F): HA 4.616 4.616 4.690 -0.074 RESID 50 (F): CA 57.761 57.761 57.611 0.150 RESID 50 (F): CB 39.663 39.663 40.360 -0.697 RESID 50 (F): H 8.045 8.045 8.518 -0.473 RESID 51 (G): N 108.952 108.952 109.237 -0.285 RESID 51 (G): CA 45.456 45.456 46.887 -1.431 RESID 51 (G): H 8.242 8.242 7.746 0.496 RESID 52 (D): N 119.033 119.033 117.676 1.357 RESID 52 (D): HA 4.682 4.682 4.690 -0.008 RESID 52 (D): CA 53.572 53.572 53.433 0.139 RESID 52 (D): CB 38.813 38.813 42.158 -3.345 RESID 52 (D): H 8.251 8.251 8.397 -0.146 RESID 53 (N): N 120.466 120.466 116.340 4.126 RESID 53 (N): HA 4.618 4.618 4.542 0.076 RESID 53 (N): CA 52.912 52.912 56.259 -3.347 RESID 53 (N): CB 38.973 38.973 37.293 1.680 RESID 53 (N): H 7.918 7.918 8.695 -0.777 RESID 54 (T): N 113.893 113.893 113.571 0.322 RESID 54 (T): HA 4.274 4.274 4.494 -0.220 RESID 54 (T): CA 62.121 62.121 61.248 0.873 RESID 54 (T): CB 69.696 69.696 69.433 0.263 RESID 54 (T): H 8.026 8.026 8.194 -0.168 RESID 55 (A): N 125.777 125.777 120.879 4.898 RESID 55 (A): HA 4.384 4.384 3.897 0.487 RESID 55 (A): CA 52.655 52.655 53.509 -0.854 RESID 55 (A): CB 19.478 19.478 17.213 2.265 RESID 55 (A): H 8.176 8.176 7.396 0.780 RESID 56 (G): N 107.810 107.810 102.876 4.934 RESID 56 (G): CA 44.634 44.634 45.323 -0.689 RESID 56 (G): H 8.048 8.048 8.442 -0.394 RESID 57 (C): N 118.586 118.586 116.393 2.193 RESID 57 (C): HA 4.574 4.574 4.749 -0.175 RESID 57 (C): CA 58.627 58.627 58.155 0.472 RESID 57 (C): CB 28.122 28.122 27.502 0.620 RESID 57 (C): H 8.122 8.122 8.401 -0.279 RESID 58 (T): N 116.035 116.035 111.287 4.748 RESID 58 (T): HA 4.382 4.382 4.112 0.270 RESID 58 (T): CA 62.006 62.006 62.133 -0.127 RESID 58 (T): CB 69.822 69.822 69.451 0.371 RESID 58 (T): H 8.201 8.201 7.400 0.801 RESID 59 (S): N 117.834 117.834 115.615 2.219 RESID 59 (S): HA 4.425 4.425 4.467 -0.042 RESID 59 (S): CA 58.376 58.376 59.407 -1.031 RESID 59 (S): CB 63.969 63.969 63.915 0.054 RESID 59 (S): H 8.173 8.173 8.233 -0.060 RESID 60 (A): N 125.777 125.777 123.512 2.265 RESID 60 (A): HA 4.360 4.360 4.470 -0.110 RESID 60 (A): CA 52.534 52.534 52.337 0.197 RESID 60 (A): CB 19.583 19.583 19.043 0.540 RESID 60 (A): H 8.201 8.201 7.969 0.232 RESID 61 (G): N 107.119 107.119 109.362 -2.243 RESID 61 (G): CA 43.747 43.747 43.298 0.449 RESID 61 (G): H 7.958 7.958 8.063 -0.105 RESID 62 (P): HA 4.452 4.452 4.373 0.079 RESID 62 (P): CA 62.358 62.358 63.729 -1.371 RESID 62 (P): CB 32.638 32.638 32.374 0.264 RESID 63 (H): N 118.969 118.969 115.565 3.404 RESID 63 (H): HA 4.756 4.756 4.833 -0.077 RESID 63 (H): CA 54.997 54.997 56.054 -1.057 RESID 63 (H): CB 29.147 29.147 30.959 -1.812 RESID 63 (H): H 8.642 8.642 8.048 0.594 RESID 64 (F): N 121.743 121.743 121.724 0.019 RESID 64 (F): HA 4.597 4.597 4.914 -0.317 RESID 64 (F): CA 57.508 57.508 57.136 0.372 RESID 64 (F): CB 40.011 40.011 39.475 0.536 RESID 64 (F): H 8.318 8.318 8.831 -0.513 RESID 65 (N): N 122.466 122.466 118.147 4.319 RESID 65 (N): HA 4.894 4.894 4.837 0.057 RESID 65 (N): CA 50.669 50.669 52.350 -1.681 RESID 65 (N): CB 39.177 39.177 39.224 -0.047 RESID 65 (N): H 8.314 8.314 7.813 0.501 RESID 66 (P): CA 63.748 63.748 63.400 0.348 RESID 66 (P): CB 32.145 32.145 30.093 2.052 RESID 67 (L): N 119.364 119.364 118.385 0.979 RESID 67 (L): HA 4.273 4.273 4.601 -0.328 RESID 67 (L): CA 55.411 55.411 56.469 -1.058 RESID 67 (L): CB 41.729 41.729 41.470 0.259 RESID 67 (L): H 7.997 7.997 8.223 -0.226 RESID 68 (S): N 115.077 115.077 117.158 -2.081 RESID 68 (S): HA 4.337 4.337 4.242 0.095 RESID 68 (S): CA 58.658 58.658 60.893 -2.235 RESID 68 (S): CB 63.815 63.815 63.931 -0.116 RESID 68 (S): H 7.814 7.814 8.127 -0.313 RESID 69 (R): N 122.421 122.421 117.153 5.268 RESID 69 (R): HA 4.328 4.328 4.639 -0.311 RESID 69 (R): CA 56.056 56.056 55.841 0.215 RESID 69 (R): CB 30.750 30.750 30.929 -0.179 RESID 69 (R): H 8.043 8.043 7.451 0.592 RESID 70 (K): N 121.683 121.683 119.776 1.907 RESID 70 (K): HA 4.238 4.238 3.999 0.239 RESID 70 (K): CA 56.513 56.513 58.770 -2.257 RESID 70 (K): CB 33.011 33.011 30.460 2.551 RESID 70 (K): H 8.086 8.086 8.679 -0.593 RESID 71 (H): N 119.321 119.321 119.395 -0.074 RESID 71 (H): HA 4.734 4.734 4.367 0.367 RESID 71 (H): CA 55.212 55.212 57.592 -2.380 RESID 71 (H): CB 29.332 29.332 30.229 -0.897 RESID 71 (H): H 8.410 8.410 8.455 -0.045 RESID 72 (G): N 110.453 110.453 105.903 4.550 RESID 72 (G): CA 45.117 45.117 44.440 0.677 RESID 72 (G): H 8.368 8.368 7.509 0.859 RESID 73 (G): N 108.744 108.744 109.040 -0.296 RESID 73 (G): CA 44.617 44.617 43.916 0.701 RESID 73 (G): H 8.149 8.149 8.434 -0.285 RESID 74 (P): HA 4.404 4.404 4.436 -0.032 RESID 74 (P): CA 63.408 63.408 62.905 0.503 RESID 74 (P): CB 32.193 32.193 32.904 -0.711 RESID 75 (K): N 120.609 120.609 117.414 3.195 RESID 75 (K): HA 4.237 4.237 4.343 -0.106 RESID 75 (K): CA 56.722 56.722 56.431 0.291 RESID 75 (K): CB 32.833 32.833 34.419 -1.586 RESID 75 (K): H 8.351 8.351 8.067 0.284 RESID 76 (D): N 119.583 119.583 119.469 0.114 RESID 76 (D): HA 4.624 4.624 4.197 0.427 RESID 76 (D): CA 53.584 53.584 56.176 -2.592 RESID 76 (D): CB 39.083 39.083 39.912 -0.829 RESID 76 (D): H 8.223 8.223 8.825 -0.602 RESID 77 (E): N 120.900 120.900 114.451 6.449 RESID 77 (E): HA 4.332 4.332 4.376 -0.044 RESID 77 (E): CA 56.224 56.224 56.429 -0.205 RESID 77 (E): CB 28.978 28.978 29.545 -0.567 RESID 77 (E): H 8.279 8.279 8.301 -0.022 RESID 78 (E): N 120.207 120.207 120.103 0.104 RESID 78 (E): HA 4.268 4.268 4.423 -0.155 RESID 78 (E): CA 56.613 56.613 57.072 -0.459 RESID 78 (E): CB 28.913 28.913 30.435 -1.522 RESID 78 (E): H 8.244 8.244 8.391 -0.147 RESID 79 (R): N 121.243 121.243 117.619 3.624 RESID 79 (R): HA 4.260 4.260 4.185 0.075 RESID 79 (R): CA 56.185 56.185 57.218 -1.033 RESID 79 (R): CB 30.924 30.924 29.942 0.982 RESID 79 (R): H 8.129 8.129 8.377 -0.248 RESID 80 (H): N 119.446 119.446 115.607 3.839 RESID 80 (H): HA 4.739 4.739 4.472 0.267 RESID 80 (H): CA 55.407 55.407 57.173 -1.766 RESID 80 (H): CB 29.241 29.241 30.341 -1.100 RESID 80 (H): H 8.449 8.449 8.257 0.192 RESID 81 (V): N 119.297 119.297 112.483 6.814 RESID 81 (V): HA 3.953 3.953 4.336 -0.383 RESID 81 (V): CA 62.886 62.886 61.783 1.103 RESID 81 (V): CB 32.615 32.615 32.738 -0.123 RESID 81 (V): H 8.170 8.170 7.413 0.757 RESID 82 (G): N 111.075 111.075 110.434 0.641 RESID 82 (G): CA 45.465 45.465 45.875 -0.410 RESID 82 (G): H 8.372 8.372 8.317 0.055 RESID 83 (D): N 118.677 118.677 115.975 2.702 RESID 83 (D): HA 4.679 4.679 4.296 0.383 RESID 83 (D): CA 53.309 53.309 55.408 -2.099 RESID 83 (D): CB 38.782 38.782 38.925 -0.143 RESID 83 (D): H 8.230 8.230 8.536 -0.306 RESID 84 (L): N 121.711 121.711 113.184 8.527 RESID 84 (L): HA 4.268 4.268 4.757 -0.489 RESID 84 (L): CA 55.890 55.890 55.911 -0.021 RESID 84 (L): CB 42.175 42.175 41.974 0.201 RESID 84 (L): H 8.231 8.231 7.797 0.434 RESID 85 (G): N 107.521 107.521 108.117 -0.596 RESID 85 (G): CA 45.796 45.796 47.198 -1.402 RESID 85 (G): H 8.215 8.215 8.542 -0.327 RESID 86 (N): N 118.522 118.522 117.356 1.166 RESID 86 (N): HA 4.727 4.727 4.546 0.181 RESID 86 (N): CA 53.368 53.368 55.600 -2.232 RESID 86 (N): CB 38.795 38.795 38.437 0.358 RESID 86 (N): H 8.140 8.140 8.445 -0.305 RESID 87 (V): N 119.653 119.653 116.419 3.234 RESID 87 (V): HA 4.110 4.110 4.174 -0.064 RESID 87 (V): CA 63.404 63.404 62.102 1.302 RESID 87 (V): CB 32.401 32.401 31.536 0.865 RESID 87 (V): H 7.977 7.977 7.840 0.137 RESID 88 (T): N 115.427 115.427 116.250 -0.823 RESID 88 (T): HA 4.302 4.302 4.167 0.135 RESID 88 (T): CA 62.737 62.737 65.359 -2.622 RESID 88 (T): CB 69.424 69.424 69.290 0.134 RESID 88 (T): H 7.996 7.996 7.722 0.274 RESID 89 (A): N 125.054 125.054 118.330 6.724 RESID 89 (A): HA 4.281 4.281 4.337 -0.056 RESID 89 (A): CA 52.992 52.992 52.747 0.245 RESID 89 (A): CB 19.151 19.151 19.630 -0.479 RESID 89 (A): H 8.005 8.005 7.616 0.389 RESID 90 (D): N 117.513 117.513 116.425 1.088 RESID 90 (D): HA 4.625 4.625 4.619 0.006 RESID 90 (D): CA 53.478 53.478 55.008 -1.530 RESID 90 (D): CB 38.348 38.348 42.483 -4.135 RESID 90 (D): H 8.173 8.173 8.326 -0.153 RESID 91 (K): N 120.988 120.988 118.254 2.734 RESID 91 (K): HA 4.226 4.226 4.409 -0.183 RESID 91 (K): CA 57.168 57.168 57.893 -0.725 RESID 91 (K): CB 32.670 32.670 34.192 -1.522 RESID 91 (K): H 8.147 8.147 8.080 0.067 RESID 92 (D): N 118.400 118.400 117.148 1.252 RESID 92 (D): HA 4.646 4.646 4.633 0.013 RESID 92 (D): CA 53.659 53.659 54.648 -0.989 RESID 92 (D): CB 38.425 38.425 41.076 -2.651 RESID 92 (D): H 8.279 8.279 8.010 0.269 RESID 93 (G): N 107.991 107.991 106.137 1.854 RESID 93 (G): CA 45.880 45.880 46.652 -0.772 RESID 93 (G): H 8.133 8.133 8.782 -0.649 RESID 94 (V): N 118.556 118.556 118.025 0.531 RESID 94 (V): HA 4.061 4.061 4.158 -0.097 RESID 94 (V): CA 62.865 62.865 63.351 -0.486 RESID 94 (V): CB 32.529 32.529 32.642 -0.112 RESID 94 (V): H 7.840 7.840 7.748 0.092 RESID 95 (A): N 125.410 125.410 121.405 4.005 RESID 95 (A): HA 4.308 4.308 4.503 -0.195 RESID 95 (A): CA 52.890 52.890 53.390 -0.500 RESID 95 (A): CB 19.276 19.276 18.316 0.960 RESID 95 (A): H 8.190 8.190 7.989 0.201 RESID 96 (D): N 117.528 117.528 115.922 1.606 RESID 96 (D): HA 4.614 4.614 4.598 0.016 RESID 96 (D): CA 54.145 54.145 54.660 -0.515 RESID 96 (D): CB 38.193 38.193 41.861 -3.668 RESID 96 (D): H 8.253 8.253 7.930 0.323 RESID 97 (V): N 119.362 119.362 119.305 0.057 RESID 97 (V): HA 4.048 4.048 4.325 -0.277 RESID 97 (V): CA 63.455 63.455 63.270 0.185 RESID 97 (V): CB 32.564 32.564 31.881 0.683 RESID 97 (V): H 7.935 7.935 7.938 -0.003 RESID 98 (S): N 117.866 117.866 115.378 2.488 RESID 98 (S): HA 4.530 4.530 4.520 0.010 RESID 98 (S): CA 59.185 59.185 58.283 0.902 RESID 98 (S): CB 63.579 63.579 64.066 -0.487 RESID 98 (S): H 8.103 8.103 7.703 0.400 RESID 99 (I): N 123.797 123.797 122.418 1.379 RESID 99 (I): HA 3.917 3.917 3.636 0.281 RESID 99 (I): CA 64.000 64.000 65.966 -1.966 RESID 99 (I): CB 38.001 38.001 37.826 0.175 RESID 99 (I): H 8.395 8.395 7.696 0.699 RESID 100 (E): N 120.053 120.053 118.829 1.224 RESID 100 (E): HA 4.251 4.251 4.007 0.244 RESID 100 (E): CA 59.247 59.247 59.631 -0.384 RESID 100 (E): CB 28.160 28.160 29.152 -0.992 RESID 100 (E): H 8.433 8.433 8.531 -0.098 RESID 101 (D): N 116.680 116.680 117.863 -1.183 RESID 101 (D): HA 4.497 4.497 4.553 -0.056 RESID 101 (D): CA 55.395 55.395 56.053 -0.658 RESID 101 (D): CB 37.691 37.691 40.669 -2.978 RESID 101 (D): H 8.339 8.339 8.227 0.112 RESID 102 (S): N 116.686 116.686 114.791 1.895 RESID 102 (S): HA 4.335 4.335 4.610 -0.275 RESID 102 (S): CA 61.843 61.843 60.123 1.720 RESID 102 (S): CB 63.396 63.396 64.413 -1.017 RESID 102 (S): H 7.999 7.999 7.840 0.159 RESID 103 (V): N 120.346 120.346 122.948 -2.602 RESID 103 (V): HA 3.816 3.816 3.879 -0.063 RESID 103 (V): CA 65.719 65.719 65.236 0.483 RESID 103 (V): CB 31.920 31.920 31.765 0.155 RESID 103 (V): H 8.004 8.004 8.433 -0.429 RESID 104 (I): N 119.732 119.732 115.779 3.953 RESID 104 (I): HA 3.890 3.890 4.159 -0.269 RESID 104 (I): CA 63.862 63.862 61.491 2.371 RESID 104 (I): CB 38.048 38.048 37.450 0.598 RESID 104 (I): H 8.009 8.009 7.433 0.576 RESID 105 (S): N 116.660 116.660 114.189 2.471 RESID 105 (S): HA 4.501 4.501 4.370 0.131 RESID 105 (S): CA 60.533 60.533 61.028 -0.495 RESID 105 (S): CB 63.459 63.459 63.123 0.336 RESID 105 (S): H 7.995 7.995 7.524 0.471 RESID 106 (L): N 122.130 122.130 122.042 0.088 RESID 106 (L): CA 56.562 56.562 56.956 -0.394 RESID 106 (L): CB 42.454 42.454 42.783 -0.329 RESID 106 (L): H 8.053 8.053 8.079 -0.026 RESID 107 (S): N 113.088 113.088 113.466 -0.378 RESID 107 (S): HA 4.269 4.269 4.551 -0.282 RESID 107 (S): CA 60.287 60.287 60.380 -0.093 RESID 107 (S): CB 63.893 63.893 64.592 -0.699 RESID 107 (S): H 7.996 7.996 7.727 0.269 RESID 108 (G): N 109.156 109.156 108.789 0.367 RESID 108 (G): CA 45.944 45.944 46.444 -0.499 RESID 108 (G): H 8.066 8.066 7.902 0.164 RESID 109 (D): N 118.500 118.500 118.830 -0.330 RESID 109 (D): CA 53.269 53.269 53.756 -0.487 RESID 109 (D): CB 38.170 38.170 41.581 -3.411 RESID 109 (D): H 8.119 8.119 7.944 0.175 RESID 110 (H): N 117.415 117.415 118.348 -0.933 RESID 110 (H): HA 4.654 4.654 4.748 -0.094 RESID 110 (H): CA 56.094 56.094 58.379 -2.285 RESID 110 (H): CB 28.660 28.660 32.641 -3.981 RESID 110 (H): H 8.302 8.302 7.758 0.544 RESID 111 (C): N 118.550 118.550 116.379 2.171 RESID 111 (C): HA 4.502 4.502 4.523 -0.021 RESID 111 (C): CA 59.399 59.399 59.008 0.391 RESID 111 (C): CB 27.674 27.674 30.083 -2.409 RESID 111 (C): H 8.293 8.293 7.521 0.772 RESID 112 (I): N 121.950 121.950 122.044 -0.094 RESID 112 (I): HA 4.115 4.115 3.682 0.433 RESID 112 (I): CA 62.697 62.697 64.502 -1.805 RESID 112 (I): CB 38.458 38.458 36.955 1.503 RESID 112 (I): H 8.265 8.265 7.580 0.685 RESID 113 (I): N 121.561 121.561 117.652 3.909 RESID 113 (I): HA 4.027 4.027 4.048 -0.021 RESID 113 (I): CA 62.669 62.669 63.433 -0.764 RESID 113 (I): CB 38.270 38.270 37.915 0.355 RESID 113 (I): H 8.031 8.031 7.940 0.091 RESID 114 (G): N 109.652 109.652 107.375 2.277 RESID 114 (G): CA 46.498 46.498 46.375 0.123 RESID 114 (G): H 8.265 8.265 8.223 0.042 RESID 115 (R): N 119.514 119.514 122.321 -2.807 RESID 115 (R): HA 4.215 4.215 3.982 0.233 RESID 115 (R): CA 57.749 57.749 58.978 -1.229 RESID 115 (R): CB 30.641 30.641 29.809 0.832 RESID 115 (R): H 8.073 8.073 8.316 -0.243 RESID 116 (T): N 113.665 113.665 112.902 0.763 RESID 116 (T): HA 4.182 4.182 4.273 -0.091 RESID 116 (T): CA 64.288 64.288 64.501 -0.213 RESID 116 (T): CB 69.277 69.277 68.948 0.329 RESID 116 (T): H 7.965 7.965 7.495 0.470 RESID 117 (L): N 122.716 122.716 122.602 0.114 RESID 117 (L): HA 4.256 4.256 4.143 0.113 RESID 117 (L): CA 56.750 56.750 57.723 -0.973 RESID 117 (L): CB 42.374 42.374 42.120 0.254 RESID 117 (L): H 8.009 8.009 7.910 0.099 RESID 118 (V): N 118.610 118.610 115.583 3.027 RESID 118 (V): HA 3.923 3.923 4.118 -0.195 RESID 118 (V): CA 64.159 64.159 63.902 0.257 RESID 118 (V): CB 32.290 32.290 32.690 -0.400 RESID 118 (V): H 7.805 7.805 8.207 -0.402 RESID 119 (V): N 118.576 118.576 119.239 -0.663 RESID 119 (V): HA 3.952 3.952 3.861 0.091 RESID 119 (V): CA 64.233 64.233 65.384 -1.151 RESID 119 (V): CB 32.197 32.197 31.590 0.607 RESID 119 (V): H 7.971 7.971 7.326 0.645 RESID 120 (H): N 119.988 119.988 117.122 2.866 RESID 120 (H): HA 4.618 4.618 4.718 -0.100 RESID 120 (H): CA 55.955 55.955 54.152 1.803 RESID 120 (H): CB 28.903 28.903 28.596 0.307 RESID 120 (H): H 8.444 8.444 7.627 0.817 RESID 121 (E): N 120.536 120.536 121.481 -0.945 RESID 121 (E): HA 4.336 4.336 4.012 0.324 RESID 121 (E): CA 56.096 56.096 59.280 -3.184 RESID 121 (E): CB 28.975 28.975 29.430 -0.455 RESID 121 (E): H 8.188 8.188 8.397 -0.209 RESID 122 (K): CA 56.787 56.787 56.481 0.306 RESID 122 (K): CB 33.068 33.068 32.807 0.261 RESID 123 (A): N 124.596 124.596 122.921 1.675 RESID 123 (A): HA 4.265 4.265 4.098 0.167 RESID 123 (A): CA 53.030 53.030 52.674 0.356 RESID 123 (A): CB 19.238 19.238 18.144 1.094 RESID 123 (A): H 8.228 8.228 7.940 0.288 RESID 124 (D): N 117.288 117.288 120.208 -2.920 RESID 124 (D): HA 4.702 4.702 4.268 0.434 RESID 124 (D): CA 53.276 53.276 55.541 -2.265 RESID 124 (D): CB 38.415 38.415 40.492 -2.077 RESID 124 (D): H 8.169 8.169 8.744 -0.575 N HA C CA CB H RESID 3 (K): 4.296 -0.137 ----- 0.174 1.875 0.278 RESID 4 (A): 0.743 -0.049 ----- -1.084 0.596 -0.423 RESID 5 (V): 1.217 -0.292 ----- 0.064 -0.025 -0.017 RESID 6 (C): 2.141 0.220 ----- -0.663 0.230 0.173 RESID 7 (V): 0.210 0.133 ----- 1.363 3.552 -0.451 RESID 8 (L): -0.056 ----- ----- -1.694 0.435 0.309 RESID 9 (K): 4.067 -0.090 ----- 0.314 0.521 -0.034 RESID 10 (G): 1.673 ----- ----- 0.054 ----- 0.557 RESID 11 (D): -2.557 0.045 ----- -0.612 -3.420 -0.167 RESID 12 (G): -1.446 ----- ----- 1.072 ----- 0.147 RESID 13 (P): ----- 0.118 ----- -0.169 0.000 ----- RESID 14 (V): 5.351 -0.294 ----- 1.884 -0.030 0.100 RESID 15 (Q): -1.156 -0.503 ----- 0.365 -0.193 -0.112 RESID 16 (G): 20.149 ----- ----- -0.041 ----- -0.105 RESID 17 (I): 1.334 -0.127 ----- 0.843 0.171 0.588 RESID 18 (I): 0.834 -0.064 ----- 0.796 0.773 -0.095 RESID 19 (N): 1.871 -0.228 ----- 0.587 -1.014 0.729 RESID 20 (F): -0.468 -0.128 ----- 0.508 -0.168 0.340 RESID 21 (E): -1.100 -0.328 ----- 0.076 -1.916 -0.055 RESID 22 (Q): 0.914 -0.323 ----- 0.673 0.180 0.375 RESID 23 (K): -0.700 -0.032 ----- -1.121 -0.056 -0.161 RESID 24 (E): -0.838 -0.047 ----- -1.088 -1.113 -0.041 RESID 25 (S): 1.367 -0.312 ----- 0.463 0.791 0.241 RESID 26 (N): 1.563 0.038 ----- -1.486 -0.738 0.267 RESID 27 (G): -2.402 ----- ----- -0.215 ----- -0.151 RESID 28 (P): ----- -0.265 ----- -0.205 2.183 ----- RESID 29 (V): 2.776 -0.206 ----- 0.269 -1.779 -0.392 RESID 30 (K): 3.403 -0.222 ----- -0.910 -1.329 0.692 RESID 31 (V): -1.141 0.205 ----- -1.526 0.661 0.378 RESID 32 (W): 1.095 0.206 ----- -1.892 0.198 -0.061 RESID 33 (G): 24.682 ----- ----- 1.782 ----- 0.519 RESID 34 (S): -1.318 -0.069 ----- -0.740 -0.266 -0.606 RESID 35 (I): 3.921 0.023 ----- 0.193 -0.081 0.354 RESID 36 (K): ----- ----- ----- 3.288 -1.416 ----- RESID 37 (G): 21.481 ----- ----- 0.354 ----- -0.131 RESID 38 (L): -1.306 -0.053 ----- -1.130 -0.035 0.206 RESID 39 (T): -3.978 0.055 ----- -1.020 0.106 -0.424 RESID 40 (E): 0.152 -0.142 ----- 0.065 -1.986 0.209 RESID 41 (G): -0.875 ----- ----- -0.398 ----- 0.120 RESID 42 (L): 0.429 -0.601 ----- -0.635 -0.759 -0.460 RESID 43 (H): 0.118 -0.207 ----- -1.000 -3.484 0.407 RESID 44 (G): 1.820 ----- ----- -0.224 ----- -0.158 RESID 45 (F): 2.366 -0.168 ----- -0.021 0.190 -0.154 RESID 46 (H): 2.192 0.178 ----- -2.904 -1.753 0.121 RESID 47 (V): 2.777 ----- ----- -2.141 0.167 0.489 RESID 48 (H): 1.461 0.186 ----- -3.824 -1.816 0.658 RESID 49 (E): 2.889 0.531 ----- -2.660 0.319 -0.473 RESID 50 (F): 0.292 -0.074 ----- 0.150 -0.697 -0.473 RESID 51 (G): -0.285 ----- ----- -1.431 ----- 0.496 RESID 52 (D): 1.357 -0.008 ----- 0.139 -3.345 -0.146 RESID 53 (N): 4.126 0.076 ----- -3.347 1.680 -0.777 RESID 54 (T): 0.322 -0.220 ----- 0.873 0.263 -0.168 RESID 55 (A): 4.898 0.487 ----- -0.854 2.265 0.780 RESID 56 (G): 4.934 ----- ----- -0.689 ----- -0.394 RESID 57 (C): 2.193 -0.175 ----- 0.472 0.620 -0.279 RESID 58 (T): 4.748 0.270 ----- -0.127 0.371 0.801 RESID 59 (S): 2.219 -0.042 ----- -1.031 0.054 -0.060 RESID 60 (A): 2.265 -0.110 ----- 0.197 0.540 0.232 RESID 61 (G): -2.243 ----- ----- 0.449 ----- -0.105 RESID 62 (P): ----- 0.079 ----- -1.371 0.264 ----- RESID 63 (H): 3.404 -0.077 ----- -1.057 -1.812 0.594 RESID 64 (F): 0.019 -0.317 ----- 0.372 0.536 -0.513 RESID 65 (N): 4.319 0.057 ----- -1.681 -0.047 0.501 RESID 66 (P): ----- ----- ----- 0.348 2.052 ----- RESID 67 (L): 0.979 -0.328 ----- -1.058 0.259 -0.226 RESID 68 (S): -2.081 0.095 ----- -2.235 -0.116 -0.313 RESID 69 (R): 5.268 -0.311 ----- 0.215 -0.179 0.592 RESID 70 (K): 1.907 0.239 ----- -2.257 2.551 -0.593 RESID 71 (H): -0.074 0.367 ----- -2.380 -0.897 -0.045 RESID 72 (G): 4.550 ----- ----- 0.677 ----- 0.859 RESID 73 (G): -0.296 ----- ----- 0.701 ----- -0.285 RESID 74 (P): ----- -0.032 ----- 0.503 -0.711 ----- RESID 75 (K): 3.195 -0.106 ----- 0.291 -1.586 0.284 RESID 76 (D): 0.114 0.427 ----- -2.592 -0.829 -0.602 RESID 77 (E): 6.449 -0.044 ----- -0.205 -0.567 -0.022 RESID 78 (E): 0.104 -0.155 ----- -0.459 -1.522 -0.147 RESID 79 (R): 3.624 0.075 ----- -1.033 0.982 -0.248 RESID 80 (H): 3.839 0.267 ----- -1.766 -1.100 0.192 RESID 81 (V): 6.814 -0.383 ----- 1.103 -0.123 0.757 RESID 82 (G): 0.641 ----- ----- -0.410 ----- 0.055 RESID 83 (D): 2.702 0.383 ----- -2.099 -0.143 -0.306 RESID 84 (L): 8.527 -0.489 ----- -0.021 0.201 0.434 RESID 85 (G): -0.596 ----- ----- -1.402 ----- -0.327 RESID 86 (N): 1.166 0.181 ----- -2.232 0.358 -0.305 RESID 87 (V): 3.234 -0.064 ----- 1.302 0.865 0.137 RESID 88 (T): -0.823 0.135 ----- -2.622 0.134 0.274 RESID 89 (A): 6.724 -0.056 ----- 0.245 -0.479 0.389 RESID 90 (D): 1.088 0.006 ----- -1.530 -4.135 -0.153 RESID 91 (K): 2.734 -0.183 ----- -0.725 -1.522 0.067 RESID 92 (D): 1.252 0.013 ----- -0.989 -2.651 0.269 RESID 93 (G): 1.854 ----- ----- -0.772 ----- -0.649 RESID 94 (V): 0.531 -0.097 ----- -0.486 -0.112 0.092 RESID 95 (A): 4.005 -0.195 ----- -0.500 0.960 0.201 RESID 96 (D): 1.606 0.016 ----- -0.515 -3.668 0.323 RESID 97 (V): 0.057 -0.277 ----- 0.185 0.683 -0.003 RESID 98 (S): 2.488 0.010 ----- 0.902 -0.487 0.400 RESID 99 (I): 1.379 0.281 ----- -1.966 0.175 0.699 RESID 100 (E): 1.224 0.244 ----- -0.384 -0.992 -0.098 RESID 101 (D): -1.183 -0.056 ----- -0.658 -2.978 0.112 RESID 102 (S): 1.895 -0.275 ----- 1.720 -1.017 0.159 RESID 103 (V): -2.602 -0.063 ----- 0.483 0.155 -0.429 RESID 104 (I): 3.953 -0.269 ----- 2.371 0.598 0.576 RESID 105 (S): 2.471 0.131 ----- -0.495 0.336 0.471 RESID 106 (L): 0.088 ----- ----- -0.394 -0.329 -0.026 RESID 107 (S): -0.378 -0.282 ----- -0.093 -0.699 0.269 RESID 108 (G): 0.367 ----- ----- -0.499 ----- 0.164 RESID 109 (D): -0.330 ----- ----- -0.487 -3.411 0.175 RESID 110 (H): -0.933 -0.094 ----- -2.285 -3.981 0.544 RESID 111 (C): 2.171 -0.021 ----- 0.391 -2.409 0.772 RESID 112 (I): -0.094 0.433 ----- -1.805 1.503 0.685 RESID 113 (I): 3.909 -0.021 ----- -0.764 0.355 0.091 RESID 114 (G): 2.277 ----- ----- 0.123 ----- 0.042 RESID 115 (R): -2.807 0.233 ----- -1.229 0.832 -0.243 RESID 116 (T): 0.763 -0.091 ----- -0.213 0.329 0.470 RESID 117 (L): 0.114 0.113 ----- -0.973 0.254 0.099 RESID 118 (V): 3.027 -0.195 ----- 0.257 -0.400 -0.402 RESID 119 (V): -0.663 0.091 ----- -1.151 0.607 0.645 RESID 120 (H): 2.866 -0.100 ----- 1.803 0.307 0.817 RESID 121 (E): -0.945 0.324 ----- -3.184 -0.455 -0.209 RESID 122 (K): ----- ----- ----- 0.306 0.261 ----- RESID 123 (A): 1.675 0.167 ----- 0.356 1.094 0.288 RESID 124 (D): -2.920 0.434 ----- -2.265 -2.077 -0.575 DATA CS_STAT_INFO N RMS: 4.437 ppm Count: 116 Average Difference: -1.922 +/- 4.016 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 134 Average Difference: 0.031 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 123 Average Difference: 0.456 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 105 Average Difference: 0.318 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 116 Average Difference: -0.089 +/- 0.387 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.102 114.102 112.410 1.692 RESID 2 (T): HA 4.279 4.279 4.436 -0.157 RESID 2 (T): CA 62.284 62.284 62.092 0.193 RESID 2 (T): CB 69.857 69.857 69.747 0.110 RESID 2 (T): H 8.114 8.114 7.917 0.197 RESID 3 (K): N 123.285 123.285 122.654 0.631 RESID 3 (K): HA 4.281 4.281 4.311 -0.030 RESID 3 (K): CA 56.818 56.818 57.805 -0.987 RESID 3 (K): CB 33.007 33.007 31.988 1.019 RESID 3 (K): H 8.244 8.244 8.173 0.071 RESID 4 (A): N 123.571 123.571 122.436 1.135 RESID 4 (A): HA 4.282 4.282 4.209 0.073 RESID 4 (A): CA 52.906 52.906 54.549 -1.643 RESID 4 (A): CB 19.274 19.274 17.658 1.616 RESID 4 (A): H 8.043 8.043 8.297 -0.254 RESID 5 (V): N 117.713 117.713 115.681 2.032 RESID 5 (V): HA 4.005 4.005 4.049 -0.044 RESID 5 (V): CA 63.247 63.247 64.258 -1.011 RESID 5 (V): CB 32.563 32.563 32.519 0.044 RESID 5 (V): H 7.954 7.954 7.803 0.151 RESID 6 (C): N 121.534 121.534 116.684 4.850 RESID 6 (C): HA 4.607 4.607 4.553 0.054 RESID 6 (C): CA 59.415 59.415 58.850 0.565 RESID 6 (C): CB 27.718 27.718 27.986 -0.268 RESID 6 (C): H 8.159 8.159 7.718 0.441 RESID 7 (V): N 121.442 121.442 121.837 -0.395 RESID 7 (V): HA 4.264 4.264 4.162 0.102 RESID 7 (V): CA 63.142 63.142 64.109 -0.967 RESID 7 (V): CB 32.454 32.454 33.040 -0.586 RESID 7 (V): H 8.051 8.051 8.374 -0.324 RESID 8 (L): N 122.905 122.905 122.865 0.040 RESID 8 (L): CA 55.503 55.503 57.604 -2.101 RESID 8 (L): CB 42.320 42.320 42.069 0.251 RESID 8 (L): H 8.028 8.028 8.123 -0.095 RESID 9 (K): N 120.185 120.185 116.493 3.692 RESID 9 (K): HA 4.239 4.239 4.320 -0.081 RESID 9 (K): CA 56.817 56.817 56.461 0.356 RESID 9 (K): CB 33.156 33.156 32.551 0.605 RESID 9 (K): H 8.005 8.005 8.110 -0.104 RESID 10 (G): N 108.482 108.482 107.169 1.313 RESID 10 (G): CA 45.474 45.474 44.908 0.566 RESID 10 (G): H 8.492 8.492 7.745 0.747 RESID 11 (D): N 118.480 118.480 121.029 -2.549 RESID 11 (D): HA 4.759 4.759 4.700 0.059 RESID 11 (D): CA 53.202 53.202 53.577 -0.375 RESID 11 (D): CB 38.839 38.839 41.885 -3.046 RESID 11 (D): H 8.177 8.177 7.994 0.183 RESID 12 (G): N 109.077 109.077 109.630 -0.553 RESID 12 (G): CA 46.143 46.143 45.132 1.012 RESID 12 (G): H 8.397 8.397 8.304 0.093 RESID 13 (P): HA 4.423 4.423 4.240 0.183 RESID 13 (P): CA 64.749 64.749 64.811 -0.062 RESID 13 (P): CB 32.213 32.213 32.534 -0.321 RESID 14 (V): N 116.976 116.976 114.642 2.334 RESID 14 (V): HA 3.763 3.763 4.002 -0.239 RESID 14 (V): CA 65.607 65.607 64.545 1.062 RESID 14 (V): CB 31.548 31.548 31.463 0.085 RESID 14 (V): H 7.931 7.931 8.158 -0.227 RESID 15 (Q): N 120.074 120.074 120.469 -0.395 RESID 15 (Q): HA 4.002 4.002 4.344 -0.342 RESID 15 (Q): CA 58.533 58.533 57.686 0.847 RESID 15 (Q): CB 28.387 28.387 28.581 -0.194 RESID 15 (Q): H 8.184 8.184 8.028 0.156 RESID 16 (G): N 127.937 127.937 107.141 20.796 RESID 16 (G): CA 46.945 46.945 46.344 0.600 RESID 16 (G): H 8.270 8.270 8.329 -0.059 RESID 17 (I): N 121.982 121.982 121.332 0.650 RESID 17 (I): HA 3.890 3.890 3.967 -0.077 RESID 17 (I): CA 64.622 64.622 62.112 2.510 RESID 17 (I): CB 38.072 38.072 38.449 -0.377 RESID 17 (I): H 7.934 7.934 7.291 0.643 RESID 18 (I): N 120.869 120.869 118.831 2.038 RESID 18 (I): HA 3.763 3.763 3.829 -0.066 RESID 18 (I): CA 64.717 64.717 63.883 0.834 RESID 18 (I): CB 37.833 37.833 36.904 0.929 RESID 18 (I): H 8.007 8.007 7.749 0.258 RESID 19 (N): N 118.523 118.523 116.135 2.388 RESID 19 (N): HA 4.485 4.485 4.819 -0.334 RESID 19 (N): CA 55.719 55.719 55.161 0.558 RESID 19 (N): CB 38.405 38.405 39.796 -1.391 RESID 19 (N): H 8.388 8.388 7.654 0.734 RESID 20 (F): N 120.599 120.599 120.638 -0.039 RESID 20 (F): HA 4.306 4.306 4.471 -0.165 RESID 20 (F): CA 61.018 61.018 59.946 1.072 RESID 20 (F): CB 39.469 39.469 39.279 0.190 RESID 20 (F): H 8.049 8.049 7.901 0.148 RESID 21 (E): N 118.658 118.658 118.879 -0.221 RESID 21 (E): HA 3.865 3.865 4.223 -0.358 RESID 21 (E): CA 58.894 58.894 58.216 0.678 RESID 21 (E): CB 27.778 27.778 29.599 -1.821 RESID 21 (E): H 8.415 8.415 8.598 -0.183 RESID 22 (Q): N 117.512 117.512 118.604 -1.092 RESID 22 (Q): HA 4.018 4.018 4.274 -0.256 RESID 22 (Q): CA 58.017 58.017 58.652 -0.635 RESID 22 (Q): CB 29.013 29.013 28.885 0.128 RESID 22 (Q): H 8.174 8.174 8.254 -0.080 RESID 23 (K): N 118.902 118.902 118.922 -0.020 RESID 23 (K): HA 4.189 4.189 4.186 0.003 RESID 23 (K): CA 57.620 57.620 58.090 -0.470 RESID 23 (K): CB 32.803 32.803 32.583 0.220 RESID 23 (K): H 7.752 7.752 7.843 -0.091 RESID 24 (E): N 117.945 117.945 117.585 0.360 RESID 24 (E): HA 4.263 4.263 4.202 0.061 RESID 24 (E): CA 56.058 56.058 56.724 -0.666 RESID 24 (E): CB 28.542 28.542 29.432 -0.890 RESID 24 (E): H 7.816 7.816 7.631 0.185 RESID 25 (S): N 114.711 114.711 112.900 1.811 RESID 25 (S): HA 4.291 4.291 4.561 -0.270 RESID 25 (S): CA 59.316 59.316 58.602 0.714 RESID 25 (S): CB 63.793 63.793 64.286 -0.493 RESID 25 (S): H 7.923 7.923 7.482 0.441 RESID 26 (N): N 119.305 119.305 116.859 2.446 RESID 26 (N): HA 4.776 4.776 4.716 0.060 RESID 26 (N): CA 53.446 53.446 54.063 -0.617 RESID 26 (N): CB 39.173 39.173 40.171 -0.998 RESID 26 (N): H 8.122 8.122 7.606 0.516 RESID 27 (G): N 108.196 108.196 110.547 -2.351 RESID 27 (G): CA 45.810 45.810 45.056 0.754 RESID 27 (G): H 8.073 8.073 7.681 0.392 RESID 28 (P): HA 4.260 4.260 4.496 -0.236 RESID 28 (P): CA 63.997 63.997 64.133 -0.136 RESID 28 (P): CB 32.294 32.294 29.893 2.401 RESID 29 (V): N 120.509 120.509 118.584 1.925 RESID 29 (V): HA 3.956 3.956 3.996 -0.040 RESID 29 (V): CA 63.818 63.818 63.479 0.339 RESID 29 (V): CB 32.351 32.351 33.045 -0.694 RESID 29 (V): H 7.891 7.891 8.249 -0.358 RESID 30 (K): N 123.745 123.745 121.932 1.813 RESID 30 (K): HA 4.317 4.317 4.093 0.224 RESID 30 (K): CA 57.432 57.432 59.678 -2.245 RESID 30 (K): CB 32.414 32.414 32.441 -0.028 RESID 30 (K): H 8.276 8.276 7.897 0.379 RESID 31 (V): N 119.301 119.301 118.403 0.898 RESID 31 (V): HA 3.877 3.877 3.729 0.148 RESID 31 (V): CA 64.946 64.946 66.237 -1.291 RESID 31 (V): CB 32.163 32.163 31.540 0.623 RESID 31 (V): H 8.090 8.090 7.386 0.705 RESID 32 (W): N 121.167 121.167 120.689 0.478 RESID 32 (W): HA 4.557 4.557 4.341 0.215 RESID 32 (W): CA 59.291 59.291 59.241 0.050 RESID 32 (W): CB 29.861 29.861 29.793 0.068 RESID 32 (W): H 8.123 8.123 8.165 -0.042 RESID 33 (G): N 126.289 126.289 101.449 24.840 RESID 33 (G): CA 46.948 46.948 45.081 1.867 RESID 33 (G): H 8.230 8.230 7.806 0.424 RESID 34 (S): N 116.831 116.831 118.019 -1.188 RESID 34 (S): HA 4.420 4.420 4.566 -0.146 RESID 34 (S): CA 60.973 60.973 61.005 -0.033 RESID 34 (S): CB 63.594 63.594 63.605 -0.011 RESID 34 (S): H 7.842 7.842 8.436 -0.594 RESID 35 (I): N 120.855 120.855 116.990 3.865 RESID 35 (I): HA 3.848 3.848 3.840 0.008 RESID 35 (I): CA 63.911 63.911 63.674 0.237 RESID 35 (I): CB 37.785 37.785 37.906 -0.121 RESID 35 (I): H 7.962 7.962 7.575 0.387 RESID 36 (K): CA 59.341 59.341 56.112 3.229 RESID 36 (K): CB 31.799 31.799 33.058 -1.259 RESID 37 (G): N 127.648 127.648 106.414 21.234 RESID 37 (G): CA 46.624 46.624 46.469 0.155 RESID 37 (G): H 8.067 8.067 8.267 -0.200 RESID 38 (L): N 121.080 121.080 123.197 -2.117 RESID 38 (L): HA 4.192 4.192 4.358 -0.166 RESID 38 (L): CA 57.365 57.365 58.471 -1.106 RESID 38 (L): CB 42.553 42.553 42.546 0.007 RESID 38 (L): H 7.838 7.838 7.783 0.055 RESID 39 (T): N 108.219 108.219 112.506 -4.287 RESID 39 (T): HA 4.286 4.286 4.268 0.018 RESID 39 (T): CA 64.464 64.464 66.098 -1.634 RESID 39 (T): CB 69.053 69.053 68.905 0.148 RESID 39 (T): H 7.887 7.887 8.238 -0.351 RESID 40 (E): N 120.404 120.404 119.855 0.549 RESID 40 (E): HA 4.187 4.187 4.334 -0.147 RESID 40 (E): CA 57.782 57.782 57.718 0.064 RESID 40 (E): CB 28.112 28.112 30.244 -2.132 RESID 40 (E): H 7.793 7.793 7.562 0.231 RESID 41 (G): N 107.101 107.101 107.641 -0.540 RESID 41 (G): CA 45.809 45.809 46.234 -0.425 RESID 41 (G): H 8.117 8.117 8.139 -0.022 RESID 42 (L): N 119.986 119.986 118.042 1.944 RESID 42 (L): HA 4.262 4.262 4.538 -0.276 RESID 42 (L): CA 55.684 55.684 56.493 -0.809 RESID 42 (L): CB 42.060 42.060 42.815 -0.755 RESID 42 (L): H 7.718 7.718 7.766 -0.048 RESID 43 (H): N 116.877 116.877 115.772 1.105 RESID 43 (H): HA 4.574 4.574 4.769 -0.195 RESID 43 (H): CA 56.492 56.492 57.175 -0.683 RESID 43 (H): CB 28.656 28.656 31.307 -2.651 RESID 43 (H): H 8.142 8.142 7.625 0.517 RESID 44 (G): N 108.027 108.027 106.550 1.477 RESID 44 (G): CA 45.566 45.566 45.102 0.464 RESID 44 (G): H 8.381 8.381 8.564 -0.183 RESID 45 (F): N 119.781 119.781 119.075 0.706 RESID 45 (F): HA 4.495 4.495 4.873 -0.378 RESID 45 (F): CA 58.237 58.237 58.625 -0.388 RESID 45 (F): CB 39.916 39.916 40.745 -0.829 RESID 45 (F): H 7.799 7.799 8.081 -0.282 RESID 46 (H): N 119.576 119.576 119.996 -0.420 RESID 46 (H): HA 4.611 4.611 4.493 0.118 RESID 46 (H): CA 55.147 55.147 58.979 -3.832 RESID 46 (H): CB 29.233 29.233 30.526 -1.293 RESID 46 (H): H 8.203 8.203 7.914 0.289 RESID 47 (V): N 120.726 120.726 116.632 4.094 RESID 47 (V): CA 62.976 62.976 63.683 -0.707 RESID 47 (V): CB 32.303 32.303 32.087 0.215 RESID 47 (V): H 8.178 8.178 8.120 0.058 RESID 48 (H): N 118.055 118.055 116.245 1.810 RESID 48 (H): HA 4.652 4.652 4.674 -0.022 RESID 48 (H): CA 55.094 55.094 55.266 -0.171 RESID 48 (H): CB 29.017 29.017 31.499 -2.482 RESID 48 (H): H 8.439 8.439 8.350 0.089 RESID 49 (E): N 119.231 119.231 118.883 0.348 RESID 49 (E): HA 4.358 4.358 3.921 0.437 RESID 49 (E): CA 56.408 56.408 57.273 -0.865 RESID 49 (E): CB 28.978 28.978 27.570 1.408 RESID 49 (E): H 8.173 8.173 8.341 -0.168 RESID 50 (F): N 119.140 119.140 115.116 4.024 RESID 50 (F): HA 4.616 4.616 4.181 0.435 RESID 50 (F): CA 57.761 57.761 60.138 -2.377 RESID 50 (F): CB 39.663 39.663 37.688 1.975 RESID 50 (F): H 8.045 8.045 9.226 -1.181 RESID 51 (G): N 108.952 108.952 106.505 2.447 RESID 51 (G): CA 45.456 45.456 45.934 -0.478 RESID 51 (G): H 8.242 8.242 8.004 0.238 RESID 52 (D): N 119.033 119.033 121.603 -2.570 RESID 52 (D): HA 4.682 4.682 4.597 0.085 RESID 52 (D): CA 53.572 53.572 53.929 -0.357 RESID 52 (D): CB 38.813 38.813 40.605 -1.792 RESID 52 (D): H 8.251 8.251 8.397 -0.146 RESID 53 (N): N 120.466 120.466 118.111 2.355 RESID 53 (N): HA 4.618 4.618 4.409 0.209 RESID 53 (N): CA 52.912 52.912 55.150 -2.238 RESID 53 (N): CB 38.973 38.973 37.174 1.799 RESID 53 (N): H 7.918 7.918 8.800 -0.882 RESID 54 (T): N 113.893 113.893 108.665 5.228 RESID 54 (T): HA 4.274 4.274 4.278 -0.004 RESID 54 (T): CA 62.121 62.121 63.016 -0.895 RESID 54 (T): CB 69.696 69.696 69.020 0.676 RESID 54 (T): H 8.026 8.026 8.146 -0.120 RESID 55 (A): N 125.777 125.777 124.035 1.742 RESID 55 (A): HA 4.384 4.384 4.746 -0.362 RESID 55 (A): CA 52.655 52.655 51.610 1.045 RESID 55 (A): CB 19.478 19.478 18.901 0.577 RESID 55 (A): H 8.176 8.176 8.268 -0.092 RESID 56 (G): N 107.810 107.810 105.605 2.205 RESID 56 (G): CA 44.634 44.634 45.825 -1.191 RESID 56 (G): H 8.048 8.048 8.393 -0.345 RESID 57 (C): N 118.586 118.586 116.621 1.965 RESID 57 (C): HA 4.574 4.574 4.694 -0.120 RESID 57 (C): CA 58.627 58.627 58.986 -0.359 RESID 57 (C): CB 28.122 28.122 28.188 -0.066 RESID 57 (C): H 8.122 8.122 8.282 -0.160 RESID 58 (T): N 116.035 116.035 109.160 6.875 RESID 58 (T): HA 4.382 4.382 4.331 0.051 RESID 58 (T): CA 62.006 62.006 62.256 -0.250 RESID 58 (T): CB 69.822 69.822 69.276 0.546 RESID 58 (T): H 8.201 8.201 7.963 0.238 RESID 59 (S): N 117.834 117.834 114.996 2.838 RESID 59 (S): HA 4.425 4.425 4.379 0.046 RESID 59 (S): CA 58.376 58.376 59.305 -0.929 RESID 59 (S): CB 63.969 63.969 62.906 1.063 RESID 59 (S): H 8.173 8.173 7.736 0.437 RESID 60 (A): N 125.777 125.777 125.332 0.445 RESID 60 (A): HA 4.360 4.360 4.439 -0.079 RESID 60 (A): CA 52.534 52.534 53.714 -1.180 RESID 60 (A): CB 19.583 19.583 19.010 0.573 RESID 60 (A): H 8.201 8.201 8.300 -0.099 RESID 61 (G): N 107.119 107.119 107.942 -0.823 RESID 61 (G): CA 43.747 43.747 45.740 -1.993 RESID 61 (G): H 7.958 7.958 8.379 -0.421 RESID 62 (P): HA 4.452 4.452 4.412 0.040 RESID 62 (P): CA 62.358 62.358 63.663 -1.305 RESID 62 (P): CB 32.638 32.638 31.668 0.970 RESID 63 (H): N 118.969 118.969 120.802 -1.833 RESID 63 (H): HA 4.756 4.756 4.665 0.091 RESID 63 (H): CA 54.997 54.997 55.502 -0.505 RESID 63 (H): CB 29.147 29.147 32.071 -2.924 RESID 63 (H): H 8.642 8.642 8.055 0.587 RESID 64 (F): N 121.743 121.743 120.642 1.101 RESID 64 (F): HA 4.597 4.597 4.483 0.114 RESID 64 (F): CA 57.508 57.508 59.099 -1.591 RESID 64 (F): CB 40.011 40.011 39.886 0.125 RESID 64 (F): H 8.318 8.318 8.799 -0.481 RESID 65 (N): N 122.466 122.466 114.529 7.937 RESID 65 (N): HA 4.894 4.894 5.097 -0.203 RESID 65 (N): CA 50.669 50.669 52.467 -1.798 RESID 65 (N): CB 39.177 39.177 40.293 -1.116 RESID 65 (N): H 8.314 8.314 8.280 0.034 RESID 66 (P): CA 63.748 63.748 63.650 0.098 RESID 66 (P): CB 32.145 32.145 29.762 2.383 RESID 67 (L): N 119.364 119.364 114.305 5.059 RESID 67 (L): HA 4.273 4.273 4.621 -0.348 RESID 67 (L): CA 55.411 55.411 55.387 0.024 RESID 67 (L): CB 41.729 41.729 41.772 -0.043 RESID 67 (L): H 7.997 7.997 8.055 -0.058 RESID 68 (S): N 115.077 115.077 112.617 2.460 RESID 68 (S): HA 4.337 4.337 4.850 -0.513 RESID 68 (S): CA 58.658 58.658 58.578 0.080 RESID 68 (S): CB 63.815 63.815 63.971 -0.156 RESID 68 (S): H 7.814 7.814 7.838 -0.024 RESID 69 (R): N 122.421 122.421 118.071 4.350 RESID 69 (R): HA 4.328 4.328 4.338 -0.010 RESID 69 (R): CA 56.056 56.056 56.187 -0.131 RESID 69 (R): CB 30.750 30.750 30.004 0.746 RESID 69 (R): H 8.043 8.043 7.879 0.164 RESID 70 (K): N 121.683 121.683 122.520 -0.837 RESID 70 (K): HA 4.238 4.238 3.922 0.316 RESID 70 (K): CA 56.513 56.513 59.252 -2.740 RESID 70 (K): CB 33.011 33.011 32.380 0.631 RESID 70 (K): H 8.086 8.086 8.431 -0.345 RESID 71 (H): N 119.321 119.321 117.297 2.024 RESID 71 (H): HA 4.734 4.734 4.544 0.190 RESID 71 (H): CA 55.212 55.212 55.301 -0.089 RESID 71 (H): CB 29.332 29.332 27.384 1.948 RESID 71 (H): H 8.410 8.410 8.394 0.016 RESID 72 (G): N 110.453 110.453 107.533 2.920 RESID 72 (G): CA 45.117 45.117 45.347 -0.230 RESID 72 (G): H 8.368 8.368 7.657 0.711 RESID 73 (G): N 108.744 108.744 108.963 -0.219 RESID 73 (G): CA 44.617 44.617 45.044 -0.427 RESID 73 (G): H 8.149 8.149 8.296 -0.147 RESID 74 (P): HA 4.404 4.404 4.484 -0.080 RESID 74 (P): CA 63.408 63.408 62.617 0.791 RESID 74 (P): CB 32.193 32.193 32.416 -0.223 RESID 75 (K): N 120.609 120.609 119.814 0.795 RESID 75 (K): HA 4.237 4.237 3.987 0.250 RESID 75 (K): CA 56.722 56.722 57.262 -0.540 RESID 75 (K): CB 32.833 32.833 32.690 0.143 RESID 75 (K): H 8.351 8.351 8.659 -0.308 RESID 76 (D): N 119.583 119.583 118.668 0.915 RESID 76 (D): HA 4.624 4.624 4.034 0.590 RESID 76 (D): CA 53.584 53.584 55.790 -2.206 RESID 76 (D): CB 39.083 39.083 40.514 -1.431 RESID 76 (D): H 8.223 8.223 8.648 -0.425 RESID 77 (E): N 120.900 120.900 114.482 6.418 RESID 77 (E): HA 4.332 4.332 4.369 -0.037 RESID 77 (E): CA 56.224 56.224 56.672 -0.448 RESID 77 (E): CB 28.978 28.978 29.565 -0.587 RESID 77 (E): H 8.279 8.279 8.251 0.028 RESID 78 (E): N 120.207 120.207 120.243 -0.036 RESID 78 (E): HA 4.268 4.268 4.335 -0.067 RESID 78 (E): CA 56.613 56.613 56.729 -0.116 RESID 78 (E): CB 28.913 28.913 30.383 -1.470 RESID 78 (E): H 8.244 8.244 8.249 -0.005 RESID 79 (R): N 121.243 121.243 117.957 3.286 RESID 79 (R): HA 4.260 4.260 4.237 0.023 RESID 79 (R): CA 56.185 56.185 57.133 -0.947 RESID 79 (R): CB 30.924 30.924 30.253 0.671 RESID 79 (R): H 8.129 8.129 8.381 -0.252 RESID 80 (H): N 119.446 119.446 114.994 4.452 RESID 80 (H): HA 4.739 4.739 4.699 0.040 RESID 80 (H): CA 55.407 55.407 56.565 -1.157 RESID 80 (H): CB 29.241 29.241 31.187 -1.946 RESID 80 (H): H 8.449 8.449 8.013 0.436 RESID 81 (V): N 119.297 119.297 114.079 5.218 RESID 81 (V): HA 3.953 3.953 4.285 -0.332 RESID 81 (V): CA 62.886 62.886 61.591 1.295 RESID 81 (V): CB 32.615 32.615 31.820 0.795 RESID 81 (V): H 8.170 8.170 7.402 0.768 RESID 82 (G): N 111.075 111.075 110.954 0.121 RESID 82 (G): CA 45.465 45.465 45.657 -0.193 RESID 82 (G): H 8.372 8.372 8.220 0.152 RESID 83 (D): N 118.677 118.677 115.661 3.016 RESID 83 (D): HA 4.679 4.679 4.294 0.385 RESID 83 (D): CA 53.309 53.309 55.404 -2.095 RESID 83 (D): CB 38.782 38.782 39.407 -0.625 RESID 83 (D): H 8.230 8.230 8.500 -0.270 RESID 84 (L): N 121.711 121.711 111.659 10.052 RESID 84 (L): HA 4.268 4.268 4.825 -0.557 RESID 84 (L): CA 55.890 55.890 55.379 0.511 RESID 84 (L): CB 42.175 42.175 41.819 0.356 RESID 84 (L): H 8.231 8.231 7.463 0.768 RESID 85 (G): N 107.521 107.521 106.696 0.825 RESID 85 (G): CA 45.796 45.796 47.852 -2.057 RESID 85 (G): H 8.215 8.215 8.574 -0.359 RESID 86 (N): N 118.522 118.522 115.707 2.815 RESID 86 (N): HA 4.727 4.727 4.612 0.115 RESID 86 (N): CA 53.368 53.368 54.064 -0.696 RESID 86 (N): CB 38.795 38.795 38.913 -0.117 RESID 86 (N): H 8.140 8.140 8.165 -0.025 RESID 87 (V): N 119.653 119.653 117.201 2.452 RESID 87 (V): HA 4.110 4.110 4.156 -0.046 RESID 87 (V): CA 63.404 63.404 61.718 1.686 RESID 87 (V): CB 32.401 32.401 32.549 -0.148 RESID 87 (V): H 7.977 7.977 7.650 0.327 RESID 88 (T): N 115.427 115.427 115.046 0.381 RESID 88 (T): HA 4.302 4.302 4.488 -0.186 RESID 88 (T): CA 62.737 62.737 61.461 1.276 RESID 88 (T): CB 69.424 69.424 69.311 0.113 RESID 88 (T): H 7.996 7.996 8.323 -0.327 RESID 89 (A): N 125.054 125.054 122.047 3.007 RESID 89 (A): HA 4.281 4.281 3.946 0.335 RESID 89 (A): CA 52.992 52.992 53.808 -0.816 RESID 89 (A): CB 19.151 19.151 17.802 1.349 RESID 89 (A): H 8.005 8.005 8.646 -0.641 RESID 90 (D): N 117.513 117.513 114.676 2.837 RESID 90 (D): HA 4.625 4.625 4.579 0.046 RESID 90 (D): CA 53.478 53.478 56.022 -2.544 RESID 90 (D): CB 38.348 38.348 42.854 -4.506 RESID 90 (D): H 8.173 8.173 8.319 -0.146 RESID 91 (K): N 120.988 120.988 116.186 4.802 RESID 91 (K): HA 4.226 4.226 4.350 -0.124 RESID 91 (K): CA 57.168 57.168 58.154 -0.986 RESID 91 (K): CB 32.670 32.670 32.661 0.009 RESID 91 (K): H 8.147 8.147 7.710 0.437 RESID 92 (D): N 118.400 118.400 117.381 1.019 RESID 92 (D): HA 4.646 4.646 4.745 -0.099 RESID 92 (D): CA 53.659 53.659 54.327 -0.668 RESID 92 (D): CB 38.425 38.425 43.095 -4.670 RESID 92 (D): H 8.279 8.279 8.319 -0.040 RESID 93 (G): N 107.991 107.991 105.334 2.657 RESID 93 (G): CA 45.880 45.880 45.444 0.436 RESID 93 (G): H 8.133 8.133 7.636 0.497 RESID 94 (V): N 118.556 118.556 115.385 3.171 RESID 94 (V): HA 4.061 4.061 4.202 -0.141 RESID 94 (V): CA 62.865 62.865 63.881 -1.016 RESID 94 (V): CB 32.529 32.529 32.930 -0.401 RESID 94 (V): H 7.840 7.840 7.639 0.201 RESID 95 (A): N 125.410 125.410 123.302 2.108 RESID 95 (A): HA 4.308 4.308 4.628 -0.320 RESID 95 (A): CA 52.890 52.890 51.511 1.379 RESID 95 (A): CB 19.276 19.276 19.106 0.170 RESID 95 (A): H 8.190 8.190 7.629 0.561 RESID 96 (D): N 117.528 117.528 116.021 1.507 RESID 96 (D): HA 4.614 4.614 4.416 0.198 RESID 96 (D): CA 54.145 54.145 55.198 -1.053 RESID 96 (D): CB 38.193 38.193 39.950 -1.756 RESID 96 (D): H 8.253 8.253 8.255 -0.002 RESID 97 (V): N 119.362 119.362 115.808 3.554 RESID 97 (V): HA 4.048 4.048 4.344 -0.296 RESID 97 (V): CA 63.455 63.455 60.860 2.595 RESID 97 (V): CB 32.564 32.564 32.766 -0.202 RESID 97 (V): H 7.935 7.935 7.489 0.446 RESID 98 (S): N 117.866 117.866 113.393 4.473 RESID 98 (S): HA 4.530 4.530 4.155 0.375 RESID 98 (S): CA 59.185 59.185 58.814 0.371 RESID 98 (S): CB 63.579 63.579 63.069 0.510 RESID 98 (S): H 8.103 8.103 8.150 -0.047 RESID 99 (I): N 123.797 123.797 119.202 4.595 RESID 99 (I): HA 3.917 3.917 3.654 0.263 RESID 99 (I): CA 64.000 64.000 64.261 -0.261 RESID 99 (I): CB 38.001 38.001 38.042 -0.042 RESID 99 (I): H 8.395 8.395 8.071 0.324 RESID 100 (E): N 120.053 120.053 116.868 3.185 RESID 100 (E): HA 4.251 4.251 3.968 0.283 RESID 100 (E): CA 59.247 59.247 59.902 -0.655 RESID 100 (E): CB 28.160 28.160 28.949 -0.789 RESID 100 (E): H 8.433 8.433 8.462 -0.029 RESID 101 (D): N 116.680 116.680 118.318 -1.638 RESID 101 (D): HA 4.497 4.497 4.573 -0.076 RESID 101 (D): CA 55.395 55.395 56.031 -0.635 RESID 101 (D): CB 37.691 37.691 41.223 -3.532 RESID 101 (D): H 8.339 8.339 7.902 0.437 RESID 102 (S): N 116.686 116.686 115.229 1.457 RESID 102 (S): HA 4.335 4.335 4.468 -0.133 RESID 102 (S): CA 61.843 61.843 60.987 0.856 RESID 102 (S): CB 63.396 63.396 64.072 -0.676 RESID 102 (S): H 7.999 7.999 7.882 0.117 RESID 103 (V): N 120.346 120.346 121.762 -1.416 RESID 103 (V): HA 3.816 3.816 3.820 -0.004 RESID 103 (V): CA 65.719 65.719 66.341 -0.622 RESID 103 (V): CB 31.920 31.920 31.701 0.219 RESID 103 (V): H 8.004 8.004 8.682 -0.678 RESID 104 (I): N 119.732 119.732 117.425 2.307 RESID 104 (I): HA 3.890 3.890 3.994 -0.104 RESID 104 (I): CA 63.862 63.862 63.318 0.544 RESID 104 (I): CB 38.048 38.048 38.216 -0.168 RESID 104 (I): H 8.009 8.009 7.315 0.694 RESID 105 (S): N 116.660 116.660 114.102 2.558 RESID 105 (S): HA 4.501 4.501 4.292 0.209 RESID 105 (S): CA 60.533 60.533 60.250 0.283 RESID 105 (S): CB 63.459 63.459 63.464 -0.005 RESID 105 (S): H 7.995 7.995 7.555 0.440 RESID 106 (L): N 122.130 122.130 120.324 1.806 RESID 106 (L): CA 56.562 56.562 56.681 -0.118 RESID 106 (L): CB 42.454 42.454 42.829 -0.375 RESID 106 (L): H 8.053 8.053 7.738 0.315 RESID 107 (S): N 113.088 113.088 112.299 0.789 RESID 107 (S): HA 4.269 4.269 4.550 -0.281 RESID 107 (S): CA 60.287 60.287 59.748 0.539 RESID 107 (S): CB 63.893 63.893 64.862 -0.969 RESID 107 (S): H 7.996 7.996 7.569 0.427 RESID 108 (G): N 109.156 109.156 108.938 0.218 RESID 108 (G): CA 45.944 45.944 46.346 -0.402 RESID 108 (G): H 8.066 8.066 7.863 0.203 RESID 109 (D): N 118.500 118.500 119.322 -0.822 RESID 109 (D): CA 53.269 53.269 54.283 -1.014 RESID 109 (D): CB 38.170 38.170 41.481 -3.311 RESID 109 (D): H 8.119 8.119 7.915 0.204 RESID 110 (H): N 117.415 117.415 118.187 -0.772 RESID 110 (H): HA 4.654 4.654 4.770 -0.116 RESID 110 (H): CA 56.094 56.094 57.553 -1.459 RESID 110 (H): CB 28.660 28.660 31.786 -3.126 RESID 110 (H): H 8.302 8.302 7.555 0.747 RESID 111 (C): N 118.550 118.550 116.242 2.308 RESID 111 (C): HA 4.502 4.502 4.372 0.130 RESID 111 (C): CA 59.399 59.399 60.005 -0.606 RESID 111 (C): CB 27.674 27.674 29.308 -1.633 RESID 111 (C): H 8.293 8.293 7.737 0.556 RESID 112 (I): N 121.950 121.950 118.346 3.604 RESID 112 (I): HA 4.115 4.115 3.951 0.164 RESID 112 (I): CA 62.697 62.697 63.202 -0.505 RESID 112 (I): CB 38.458 38.458 39.173 -0.715 RESID 112 (I): H 8.265 8.265 7.366 0.899 RESID 113 (I): N 121.561 121.561 117.915 3.646 RESID 113 (I): HA 4.027 4.027 3.970 0.057 RESID 113 (I): CA 62.669 62.669 63.848 -1.179 RESID 113 (I): CB 38.270 38.270 38.035 0.235 RESID 113 (I): H 8.031 8.031 7.919 0.112 RESID 114 (G): N 109.652 109.652 107.648 2.004 RESID 114 (G): CA 46.498 46.498 46.658 -0.160 RESID 114 (G): H 8.265 8.265 8.355 -0.090 RESID 115 (R): N 119.514 119.514 120.445 -0.931 RESID 115 (R): HA 4.215 4.215 3.917 0.298 RESID 115 (R): CA 57.749 57.749 59.301 -1.552 RESID 115 (R): CB 30.641 30.641 29.467 1.174 RESID 115 (R): H 8.073 8.073 8.230 -0.157 RESID 116 (T): N 113.665 113.665 114.147 -0.482 RESID 116 (T): HA 4.182 4.182 4.100 0.082 RESID 116 (T): CA 64.288 64.288 65.640 -1.352 RESID 116 (T): CB 69.277 69.277 68.124 1.153 RESID 116 (T): H 7.965 7.965 7.852 0.113 RESID 117 (L): N 122.716 122.716 121.786 0.930 RESID 117 (L): HA 4.256 4.256 4.352 -0.096 RESID 117 (L): CA 56.750 56.750 57.875 -1.125 RESID 117 (L): CB 42.374 42.374 42.459 -0.085 RESID 117 (L): H 8.009 8.009 7.489 0.520 RESID 118 (V): N 118.610 118.610 114.578 4.032 RESID 118 (V): HA 3.923 3.923 4.076 -0.153 RESID 118 (V): CA 64.159 64.159 63.349 0.809 RESID 118 (V): CB 32.290 32.290 32.061 0.229 RESID 118 (V): H 7.805 7.805 7.796 0.009 RESID 119 (V): N 118.576 118.576 120.466 -1.890 RESID 119 (V): HA 3.952 3.952 3.493 0.459 RESID 119 (V): CA 64.233 64.233 65.546 -1.313 RESID 119 (V): CB 32.197 32.197 32.017 0.179 RESID 119 (V): H 7.971 7.971 8.386 -0.415 RESID 120 (H): N 119.988 119.988 112.821 7.167 RESID 120 (H): HA 4.618 4.618 4.654 -0.036 RESID 120 (H): CA 55.955 55.955 55.714 0.241 RESID 120 (H): CB 28.903 28.903 32.793 -3.890 RESID 120 (H): H 8.444 8.444 7.757 0.687 RESID 121 (E): N 120.536 120.536 119.615 0.921 RESID 121 (E): HA 4.336 4.336 3.991 0.345 RESID 121 (E): CA 56.096 56.096 57.317 -1.221 RESID 121 (E): CB 28.975 28.975 28.903 0.072 RESID 121 (E): H 8.188 8.188 8.317 -0.129 RESID 122 (K): CA 56.787 56.787 57.562 -0.775 RESID 122 (K): CB 33.068 33.068 31.201 1.867 RESID 123 (A): N 124.596 124.596 121.820 2.776 RESID 123 (A): HA 4.265 4.265 4.244 0.021 RESID 123 (A): CA 53.030 53.030 53.167 -0.137 RESID 123 (A): CB 19.238 19.238 18.920 0.318 RESID 123 (A): H 8.228 8.228 8.260 -0.032 RESID 124 (D): N 117.288 117.288 115.597 1.691 RESID 124 (D): HA 4.702 4.702 4.635 0.067 RESID 124 (D): CA 53.276 53.276 53.915 -0.639 RESID 124 (D): CB 38.415 38.415 41.878 -3.463 RESID 124 (D): H 8.169 8.169 7.846 0.323 N HA C CA CB H RESID 3 (K): 0.631 -0.030 ----- -0.987 1.019 0.071 RESID 4 (A): 1.135 0.073 ----- -1.643 1.616 -0.254 RESID 5 (V): 2.032 -0.044 ----- -1.011 0.044 0.151 RESID 6 (C): 4.850 0.054 ----- 0.565 -0.268 0.441 RESID 7 (V): -0.395 0.102 ----- -0.967 -0.586 -0.324 RESID 8 (L): 0.040 ----- ----- -2.101 0.251 -0.095 RESID 9 (K): 3.692 -0.081 ----- 0.356 0.605 -0.104 RESID 10 (G): 1.313 ----- ----- 0.566 ----- 0.747 RESID 11 (D): -2.549 0.059 ----- -0.375 -3.046 0.183 RESID 12 (G): -0.553 ----- ----- 1.012 ----- 0.093 RESID 13 (P): ----- 0.183 ----- -0.062 -0.321 ----- RESID 14 (V): 2.334 -0.239 ----- 1.062 0.085 -0.227 RESID 15 (Q): -0.395 -0.342 ----- 0.847 -0.194 0.156 RESID 16 (G): 20.796 ----- ----- 0.600 ----- -0.059 RESID 17 (I): 0.650 -0.077 ----- 2.510 -0.377 0.643 RESID 18 (I): 2.038 -0.066 ----- 0.834 0.929 0.258 RESID 19 (N): 2.388 -0.334 ----- 0.558 -1.391 0.734 RESID 20 (F): -0.039 -0.165 ----- 1.072 0.190 0.148 RESID 21 (E): -0.221 -0.358 ----- 0.678 -1.821 -0.183 RESID 22 (Q): -1.092 -0.256 ----- -0.635 0.128 -0.080 RESID 23 (K): -0.020 0.003 ----- -0.470 0.220 -0.091 RESID 24 (E): 0.360 0.061 ----- -0.666 -0.890 0.185 RESID 25 (S): 1.811 -0.270 ----- 0.714 -0.493 0.441 RESID 26 (N): 2.446 0.060 ----- -0.617 -0.998 0.516 RESID 27 (G): -2.351 ----- ----- 0.754 ----- 0.392 RESID 28 (P): ----- -0.236 ----- -0.136 2.401 ----- RESID 29 (V): 1.925 -0.040 ----- 0.339 -0.694 -0.358 RESID 30 (K): 1.813 0.224 ----- -2.245 -0.028 0.379 RESID 31 (V): 0.898 0.148 ----- -1.291 0.623 0.705 RESID 32 (W): 0.478 0.215 ----- 0.050 0.068 -0.042 RESID 33 (G): 24.840 ----- ----- 1.867 ----- 0.424 RESID 34 (S): -1.188 -0.146 ----- -0.033 -0.011 -0.594 RESID 35 (I): 3.865 0.008 ----- 0.237 -0.121 0.387 RESID 36 (K): ----- ----- ----- 3.229 -1.259 ----- RESID 37 (G): 21.234 ----- ----- 0.155 ----- -0.200 RESID 38 (L): -2.117 -0.166 ----- -1.106 0.007 0.055 RESID 39 (T): -4.287 0.018 ----- -1.634 0.148 -0.351 RESID 40 (E): 0.549 -0.147 ----- 0.064 -2.132 0.231 RESID 41 (G): -0.540 ----- ----- -0.425 ----- -0.022 RESID 42 (L): 1.944 -0.276 ----- -0.809 -0.755 -0.048 RESID 43 (H): 1.105 -0.195 ----- -0.683 -2.651 0.517 RESID 44 (G): 1.477 ----- ----- 0.464 ----- -0.183 RESID 45 (F): 0.706 -0.378 ----- -0.388 -0.829 -0.282 RESID 46 (H): -0.420 0.118 ----- -3.832 -1.293 0.289 RESID 47 (V): 4.094 ----- ----- -0.707 0.215 0.058 RESID 48 (H): 1.810 -0.022 ----- -0.171 -2.482 0.089 RESID 49 (E): 0.348 0.437 ----- -0.865 1.408 -0.168 RESID 50 (F): 4.024 0.435 ----- -2.377 1.975 -1.181 RESID 51 (G): 2.447 ----- ----- -0.478 ----- 0.238 RESID 52 (D): -2.570 0.085 ----- -0.357 -1.792 -0.146 RESID 53 (N): 2.355 0.209 ----- -2.238 1.799 -0.882 RESID 54 (T): 5.228 -0.004 ----- -0.895 0.676 -0.120 RESID 55 (A): 1.742 -0.362 ----- 1.045 0.577 -0.092 RESID 56 (G): 2.205 ----- ----- -1.191 ----- -0.345 RESID 57 (C): 1.965 -0.120 ----- -0.359 -0.066 -0.160 RESID 58 (T): 6.875 0.051 ----- -0.250 0.546 0.238 RESID 59 (S): 2.838 0.046 ----- -0.929 1.063 0.437 RESID 60 (A): 0.445 -0.079 ----- -1.180 0.573 -0.099 RESID 61 (G): -0.823 ----- ----- -1.993 ----- -0.421 RESID 62 (P): ----- 0.040 ----- -1.305 0.970 ----- RESID 63 (H): -1.833 0.091 ----- -0.505 -2.924 0.587 RESID 64 (F): 1.101 0.114 ----- -1.591 0.125 -0.481 RESID 65 (N): 7.937 -0.203 ----- -1.798 -1.116 0.034 RESID 66 (P): ----- ----- ----- 0.098 2.383 ----- RESID 67 (L): 5.059 -0.348 ----- 0.024 -0.043 -0.058 RESID 68 (S): 2.460 -0.513 ----- 0.080 -0.156 -0.024 RESID 69 (R): 4.350 -0.010 ----- -0.131 0.746 0.164 RESID 70 (K): -0.837 0.316 ----- -2.740 0.631 -0.345 RESID 71 (H): 2.024 0.190 ----- -0.089 1.948 0.016 RESID 72 (G): 2.920 ----- ----- -0.230 ----- 0.711 RESID 73 (G): -0.219 ----- ----- -0.427 ----- -0.147 RESID 74 (P): ----- -0.080 ----- 0.791 -0.223 ----- RESID 75 (K): 0.795 0.250 ----- -0.540 0.143 -0.308 RESID 76 (D): 0.915 0.590 ----- -2.206 -1.431 -0.425 RESID 77 (E): 6.418 -0.037 ----- -0.448 -0.587 0.028 RESID 78 (E): -0.036 -0.067 ----- -0.116 -1.470 -0.005 RESID 79 (R): 3.286 0.023 ----- -0.947 0.671 -0.252 RESID 80 (H): 4.452 0.040 ----- -1.157 -1.946 0.436 RESID 81 (V): 5.218 -0.332 ----- 1.295 0.795 0.768 RESID 82 (G): 0.121 ----- ----- -0.193 ----- 0.152 RESID 83 (D): 3.016 0.385 ----- -2.095 -0.625 -0.270 RESID 84 (L): 10.052 -0.557 ----- 0.511 0.356 0.768 RESID 85 (G): 0.825 ----- ----- -2.057 ----- -0.359 RESID 86 (N): 2.815 0.115 ----- -0.696 -0.117 -0.025 RESID 87 (V): 2.452 -0.046 ----- 1.686 -0.148 0.327 RESID 88 (T): 0.381 -0.186 ----- 1.276 0.113 -0.327 RESID 89 (A): 3.007 0.335 ----- -0.816 1.349 -0.641 RESID 90 (D): 2.837 0.046 ----- -2.544 -4.506 -0.146 RESID 91 (K): 4.802 -0.124 ----- -0.986 0.009 0.437 RESID 92 (D): 1.019 -0.099 ----- -0.668 -4.670 -0.040 RESID 93 (G): 2.657 ----- ----- 0.436 ----- 0.497 RESID 94 (V): 3.171 -0.141 ----- -1.016 -0.401 0.201 RESID 95 (A): 2.108 -0.320 ----- 1.379 0.170 0.561 RESID 96 (D): 1.507 0.198 ----- -1.053 -1.756 -0.002 RESID 97 (V): 3.554 -0.296 ----- 2.595 -0.202 0.446 RESID 98 (S): 4.473 0.375 ----- 0.371 0.510 -0.047 RESID 99 (I): 4.595 0.263 ----- -0.261 -0.042 0.324 RESID 100 (E): 3.185 0.283 ----- -0.655 -0.789 -0.029 RESID 101 (D): -1.638 -0.076 ----- -0.635 -3.532 0.437 RESID 102 (S): 1.457 -0.133 ----- 0.856 -0.676 0.117 RESID 103 (V): -1.416 -0.004 ----- -0.622 0.219 -0.678 RESID 104 (I): 2.307 -0.104 ----- 0.544 -0.168 0.694 RESID 105 (S): 2.558 0.209 ----- 0.283 -0.005 0.440 RESID 106 (L): 1.806 ----- ----- -0.118 -0.375 0.315 RESID 107 (S): 0.789 -0.281 ----- 0.539 -0.969 0.427 RESID 108 (G): 0.218 ----- ----- -0.402 ----- 0.203 RESID 109 (D): -0.822 ----- ----- -1.014 -3.311 0.204 RESID 110 (H): -0.772 -0.116 ----- -1.459 -3.126 0.747 RESID 111 (C): 2.308 0.130 ----- -0.606 -1.633 0.556 RESID 112 (I): 3.604 0.164 ----- -0.505 -0.715 0.899 RESID 113 (I): 3.646 0.057 ----- -1.179 0.235 0.112 RESID 114 (G): 2.004 ----- ----- -0.160 ----- -0.090 RESID 115 (R): -0.931 0.298 ----- -1.552 1.174 -0.157 RESID 116 (T): -0.482 0.082 ----- -1.352 1.153 0.113 RESID 117 (L): 0.930 -0.096 ----- -1.125 -0.085 0.520 RESID 118 (V): 4.032 -0.153 ----- 0.809 0.229 0.009 RESID 119 (V): -1.890 0.459 ----- -1.313 0.179 -0.415 RESID 120 (H): 7.167 -0.036 ----- 0.241 -3.890 0.687 RESID 121 (E): 0.921 0.345 ----- -1.221 0.072 -0.129 RESID 122 (K): ----- ----- ----- -0.775 1.867 ----- RESID 123 (A): 2.776 0.021 ----- -0.137 0.318 -0.032 RESID 124 (D): 1.691 0.067 ----- -0.639 -3.463 0.323 DATA CS_STAT_INFO N RMS: 4.570 ppm Count: 116 Average Difference: -2.213 +/- 4.015 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 134 Average Difference: -0.000 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 123 Average Difference: 0.363 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 105 Average Difference: 0.342 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 116 Average Difference: -0.087 +/- 0.378 ppm